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 3d5d_1_F DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 0.000 176.265 176.300 -0.059 0.000 1.140 6 M CA 0.000 55.334 55.300 0.057 0.000 0.988 6 M CB 0.000 32.704 32.600 0.173 0.000 1.302 7 Y N 1.071 121.418 120.300 0.078 0.000 2.698 7 Y HA 0.276 4.826 4.550 0.000 0.000 0.185 7 Y C 0.142 176.084 175.900 0.070 0.000 1.078 7 Y CA 0.251 58.401 58.100 0.084 0.000 1.571 7 Y CB -0.958 37.540 38.460 0.064 0.000 1.086 7 Y HN 0.528 nan 8.280 nan 0.000 0.487 8 Q N 2.913 122.871 119.800 0.263 0.000 3.744 8 Q HA -0.065 4.275 4.340 -0.000 0.000 0.396 8 Q C -0.731 175.310 176.000 0.068 0.000 1.057 8 Q CA 0.617 56.494 55.803 0.122 0.000 1.174 8 Q CB -1.279 27.509 28.738 0.084 0.000 1.205 8 Q HN 0.389 nan 8.270 nan 0.000 0.535 9 I N -0.107 120.469 120.570 0.010 0.000 2.530 9 I HA 0.641 4.811 4.170 -0.000 0.000 0.297 9 I C -2.758 173.319 176.117 -0.066 0.000 1.011 9 I CA -3.030 58.247 61.300 -0.039 0.000 1.107 9 I CB 1.971 39.902 38.000 -0.115 0.000 1.285 9 I HN 0.510 nan 8.210 nan 0.000 0.436 10 P HA 0.192 nan 4.420 nan 0.000 0.277 10 P C -0.460 176.799 177.300 -0.069 0.000 1.354 10 P CA -0.046 63.025 63.100 -0.049 0.000 0.891 10 P CB 1.035 32.715 31.700 -0.032 0.000 1.058 11 V N 5.828 125.696 119.914 -0.076 0.000 2.465 11 V HA 0.184 4.304 4.120 -0.000 0.000 0.279 11 V C 0.597 176.673 176.094 -0.029 0.000 1.045 11 V CA -0.491 61.766 62.300 -0.072 0.000 0.938 11 V CB 1.358 33.126 31.823 -0.092 0.000 0.986 11 V HN 0.404 nan 8.190 nan 0.000 0.467 12 L N 5.352 126.576 121.223 0.001 0.000 2.317 12 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 12 L C -0.016 176.890 176.870 0.060 0.000 1.024 12 L CA 0.842 55.692 54.840 0.017 0.000 0.810 12 L CB 1.763 43.825 42.059 0.005 0.000 1.240 12 L HN 0.765 nan 8.230 nan 0.000 0.427 13 S N 3.541 119.269 115.700 0.047 0.000 2.671 13 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 13 S C -2.389 172.244 174.600 0.056 0.000 1.165 13 S CA -0.569 57.672 58.200 0.069 0.000 0.822 13 S CB 1.676 64.906 63.200 0.050 0.000 1.150 13 S HN 0.483 nan 8.310 nan 0.000 0.479 14 P HA -0.004 nan 4.420 nan 0.000 0.228 14 P C 0.792 178.109 177.300 0.029 0.000 1.151 14 P CA 0.741 63.871 63.100 0.051 0.000 0.770 14 P CB -0.070 31.665 31.700 0.058 0.000 0.786 15 S N -2.094 113.621 115.700 0.026 0.000 2.597 15 S HA 0.520 4.990 4.470 -0.000 0.000 0.224 15 S C 0.926 175.530 174.600 0.006 0.000 0.955 15 S CA 0.053 58.262 58.200 0.015 0.000 0.933 15 S CB -0.621 62.589 63.200 0.017 0.000 0.788 15 S HN 0.330 nan 8.310 nan 0.000 0.488 16 G N 1.466 110.268 108.800 0.003 0.000 2.483 16 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.521 16 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.521 16 G C -0.922 173.971 174.900 -0.012 0.000 1.278 16 G CA -1.196 43.898 45.100 -0.009 0.000 0.965 16 G HN 0.315 nan 8.290 nan 0.000 0.504 17 R N 0.812 121.300 120.500 -0.021 0.000 4.071 17 R HA 0.218 4.558 4.340 -0.000 0.000 0.220 17 R C 0.924 177.212 176.300 -0.021 0.000 1.614 17 R CA -0.310 55.775 56.100 -0.025 0.000 1.505 17 R CB -0.011 30.268 30.300 -0.034 0.000 1.384 17 R HN 0.570 nan 8.270 nan 0.000 0.758 18 R N 0.360 120.850 120.500 -0.016 0.000 2.296 18 R HA 0.093 4.433 4.340 -0.000 0.000 0.323 18 R C -0.741 175.544 176.300 -0.026 0.000 1.067 18 R CA -0.071 56.019 56.100 -0.016 0.000 0.946 18 R CB 0.597 30.890 30.300 -0.011 0.000 0.991 18 R HN 0.212 nan 8.270 nan 0.000 0.448 19 E N 4.638 124.824 120.200 -0.023 0.000 1.993 19 E HA 0.116 4.466 4.350 -0.000 0.000 0.271 19 E C 0.030 176.614 176.600 -0.026 0.000 1.008 19 E CA -0.337 56.046 56.400 -0.029 0.000 0.814 19 E CB 0.800 30.489 29.700 -0.018 0.000 1.098 19 E HN 0.481 nan 8.360 nan 0.000 0.407 20 L N 1.210 122.404 121.223 -0.049 0.000 2.553 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.185 20 L C 0.618 177.479 176.870 -0.014 0.000 1.137 20 L CA -0.338 54.477 54.840 -0.041 0.000 0.919 20 L CB 0.162 42.172 42.059 -0.083 0.000 1.560 20 L HN 0.446 nan 8.230 nan 0.000 0.515 21 A N -1.145 121.686 122.820 0.017 0.000 2.430 21 A HA 0.855 5.175 4.320 -0.000 0.000 0.300 21 A C -0.765 176.904 177.584 0.142 0.000 1.124 21 A CA -0.001 52.097 52.037 0.102 0.000 0.766 21 A CB 1.640 20.725 19.000 0.143 0.000 1.328 21 A HN 0.722 nan 8.150 nan 0.000 0.424 22 A N -0.848 122.113 122.820 0.235 0.000 2.548 22 A HA 0.796 5.116 4.320 -0.000 0.000 0.262 22 A C -0.050 177.624 177.584 0.151 0.000 1.271 22 A CA 0.435 52.641 52.037 0.281 0.000 0.839 22 A CB 1.079 20.250 19.000 0.285 0.000 1.381 22 A HN 0.750 nan 8.150 nan 0.000 0.468 23 D N -2.313 118.092 120.400 0.009 0.000 2.410 23 D HA 0.187 4.827 4.640 -0.000 0.000 0.275 23 D C -0.398 175.730 176.300 -0.287 0.000 1.152 23 D CA -0.061 53.827 54.000 -0.187 0.000 0.825 23 D CB -0.035 40.759 40.800 -0.011 0.000 1.312 23 D HN 0.277 nan 8.370 nan 0.000 0.532 24 L N 2.248 123.381 121.223 -0.149 0.000 2.573 24 L HA 0.152 4.492 4.340 -0.000 0.000 0.290 24 L C -1.629 175.141 176.870 -0.166 0.000 1.247 24 L CA -0.212 54.576 54.840 -0.087 0.000 0.876 24 L CB -0.508 41.583 42.059 0.053 0.000 1.123 24 L HN 0.023 nan 8.230 nan 0.000 0.505 25 P HA 0.117 nan 4.420 nan 0.000 0.285 25 P C -0.305 176.982 177.300 -0.022 0.000 1.282 25 P CA 0.183 63.252 63.100 -0.051 0.000 0.778 25 P CB 0.568 32.261 31.700 -0.012 0.000 1.222 26 A N -1.752 121.078 122.820 0.016 0.000 1.917 26 A HA 0.097 4.417 4.320 -0.000 0.000 0.200 26 A C 0.354 177.964 177.584 0.043 0.000 1.671 26 A CA 0.124 52.184 52.037 0.039 0.000 1.034 26 A CB -0.482 18.557 19.000 0.064 0.000 1.057 26 A HN 0.410 nan 8.150 nan 0.000 0.507 27 E N 2.042 122.267 120.200 0.042 0.000 2.271 27 E HA 0.090 4.440 4.350 -0.000 0.000 0.255 27 E C -0.392 176.236 176.600 0.046 0.000 1.177 27 E CA 0.262 56.688 56.400 0.043 0.000 0.946 27 E CB -0.228 29.496 29.700 0.040 0.000 1.009 27 E HN 0.656 nan 8.360 nan 0.000 0.451 28 I N 0.663 121.262 120.570 0.049 0.000 2.291 28 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 28 I C 0.290 176.446 176.117 0.065 0.000 1.064 28 I CA -0.613 60.721 61.300 0.056 0.000 1.269 28 I CB 0.463 38.496 38.000 0.056 0.000 1.418 28 I HN -0.034 nan 8.210 nan 0.000 0.485 29 N N 8.701 127.447 118.700 0.075 0.000 2.469 29 N HA 0.284 5.024 4.740 -0.000 0.000 0.239 29 N C -1.741 173.844 175.510 0.126 0.000 1.053 29 N CA -2.167 50.941 53.050 0.097 0.000 0.937 29 N CB 1.240 39.789 38.487 0.103 0.000 1.163 29 N HN 0.375 nan 8.380 nan 0.000 0.509 30 P HA -0.186 nan 4.420 nan 0.000 0.215 30 P C 1.057 178.483 177.300 0.209 0.000 1.163 30 P CA 1.451 64.634 63.100 0.138 0.000 0.894 30 P CB 0.052 31.812 31.700 0.101 0.000 0.791 31 H N -0.453 118.700 119.070 0.138 0.000 2.265 31 H HA -0.182 4.374 4.556 -0.000 0.000 0.293 31 H C 1.974 177.494 175.328 0.319 0.000 1.089 31 H CA 2.070 58.257 56.048 0.232 0.000 1.244 31 H CB -1.120 28.736 29.762 0.155 0.000 1.355 31 H HN -0.051 nan 8.280 nan 0.000 0.485 32 L N -0.640 120.696 121.223 0.189 0.000 1.978 32 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 32 L C 2.424 179.323 176.870 0.048 0.000 1.075 32 L CA 1.894 56.783 54.840 0.082 0.000 0.767 32 L CB -0.580 41.549 42.059 0.117 0.000 0.890 32 L HN 0.427 nan 8.230 nan 0.000 0.434 33 L N -0.463 120.822 121.223 0.104 0.000 2.051 33 L HA -0.280 4.060 4.340 -0.000 0.000 0.214 33 L C 2.168 179.120 176.870 0.136 0.000 1.076 33 L CA 2.446 57.351 54.840 0.109 0.000 0.758 33 L CB -0.935 41.199 42.059 0.125 0.000 0.890 33 L HN 0.658 nan 8.230 nan 0.000 0.433 34 W N 0.751 122.036 121.300 -0.025 0.000 2.332 34 W HA -0.222 4.438 4.660 -0.000 0.000 0.321 34 W C 2.422 178.927 176.519 -0.024 0.000 1.219 34 W CA 2.140 59.473 57.345 -0.020 0.000 1.277 34 W CB -0.558 28.874 29.460 -0.047 0.000 1.161 34 W HN 0.235 nan 8.180 nan 0.000 0.476 35 E N -0.175 119.788 120.200 -0.396 0.000 2.108 35 E HA -0.328 4.022 4.350 -0.000 0.000 0.203 35 E C 2.009 178.438 176.600 -0.286 0.000 1.022 35 E CA 2.732 58.777 56.400 -0.591 0.000 0.823 35 E CB -0.625 28.879 29.700 -0.327 0.000 0.744 35 E HN 0.265 nan 8.360 nan 0.000 0.456 36 V N 0.653 120.494 119.914 -0.122 0.000 2.255 36 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 36 V C 2.428 178.575 176.094 0.088 0.000 1.051 36 V CA 1.713 64.018 62.300 0.008 0.000 1.018 36 V CB -0.736 31.097 31.823 0.017 0.000 0.641 36 V HN 0.133 nan 8.190 nan 0.000 0.445 37 V N 0.597 120.531 119.914 0.033 0.000 2.282 37 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 37 V C 2.618 178.686 176.094 -0.043 0.000 1.057 37 V CA 2.723 65.064 62.300 0.069 0.000 1.032 37 V CB -0.966 30.945 31.823 0.145 0.000 0.645 37 V HN 0.585 nan 8.190 nan 0.000 0.447 38 R N -0.815 119.563 120.500 -0.204 0.000 2.094 38 R HA -0.286 4.054 4.340 -0.000 0.000 0.239 38 R C 2.187 178.432 176.300 -0.092 0.000 1.137 38 R CA 2.569 58.536 56.100 -0.222 0.000 0.943 38 R CB -0.693 29.313 30.300 -0.491 0.000 0.850 38 R HN 0.604 nan 8.270 nan 0.000 0.433 39 W N 1.881 123.052 121.300 -0.215 0.000 2.308 39 W HA -0.283 4.377 4.660 0.000 0.000 0.301 39 W C 1.944 178.284 176.519 -0.300 0.000 1.220 39 W CA 2.228 59.387 57.345 -0.310 0.000 1.240 39 W CB -0.199 29.072 29.460 -0.315 0.000 1.142 39 W HN 0.304 nan 8.180 nan 0.000 0.521 40 Q N -0.148 119.496 119.800 -0.260 0.000 1.990 40 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 40 Q C 2.288 178.008 176.000 -0.467 0.000 0.980 40 Q CA 1.939 57.464 55.803 -0.462 0.000 0.832 40 Q CB -0.872 27.748 28.738 -0.197 0.000 0.897 40 Q HN 0.346 nan 8.270 nan 0.000 0.427 41 L N 0.292 121.289 121.223 -0.376 0.000 2.642 41 L HA -0.123 4.217 4.340 -0.000 0.000 0.236 41 L C 2.004 178.706 176.870 -0.280 0.000 1.169 41 L CA 0.358 54.986 54.840 -0.353 0.000 0.851 41 L CB -0.384 41.495 42.059 -0.299 0.000 0.968 41 L HN 0.222 nan 8.230 nan 0.000 0.453 42 A N 1.017 123.655 122.820 -0.303 0.000 1.920 42 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 42 A C 2.298 179.718 177.584 -0.273 0.000 1.229 42 A CA 0.614 52.520 52.037 -0.218 0.000 0.671 42 A CB -0.087 18.849 19.000 -0.107 0.000 0.886 42 A HN 0.408 nan 8.150 nan 0.000 0.461 43 K N 0.826 120.919 120.400 -0.513 0.000 2.211 43 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 43 K C 1.827 178.241 176.600 -0.310 0.000 1.050 43 K CA 1.305 57.306 56.287 -0.477 0.000 0.945 43 K CB -0.292 31.733 32.500 -0.791 0.000 0.732 43 K HN 0.538 nan 8.250 nan 0.000 0.451 44 R N 1.234 121.549 120.500 -0.309 0.000 2.119 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 44 R C 0.482 176.688 176.300 -0.155 0.000 1.088 44 R CA -0.005 55.962 56.100 -0.222 0.000 0.984 44 R CB -0.490 29.668 30.300 -0.237 0.000 0.884 44 R HN -0.005 nan 8.270 nan 0.000 0.447 45 R N 2.537 122.941 120.500 -0.160 0.000 2.638 45 R HA -0.014 4.326 4.340 -0.000 0.000 0.351 45 R C -0.236 176.058 176.300 -0.009 0.000 0.871 45 R CA 0.279 56.300 56.100 -0.133 0.000 1.091 45 R CB 0.111 30.270 30.300 -0.235 0.000 0.900 45 R HN 0.194 nan 8.270 nan 0.000 0.405 46 R N 1.970 122.462 120.500 -0.014 0.000 2.254 46 R HA 0.151 4.491 4.340 -0.000 0.000 0.318 46 R C -0.074 176.283 176.300 0.095 0.000 1.031 46 R CA -0.291 55.830 56.100 0.035 0.000 0.905 46 R CB 1.181 31.477 30.300 -0.005 0.000 1.050 46 R HN 0.676 nan 8.270 nan 0.000 0.456 47 G N 1.495 110.387 108.800 0.154 0.000 2.367 47 G HA2 0.075 4.035 3.960 -0.000 0.000 0.280 47 G HA3 0.075 4.035 3.960 -0.000 0.000 0.280 47 G C 0.425 175.373 174.900 0.080 0.000 1.175 47 G CA -0.103 45.102 45.100 0.174 0.000 1.001 47 G HN 0.672 nan 8.290 nan 0.000 0.437 48 T N 0.666 115.265 114.554 0.074 0.000 3.046 48 T HA 0.424 4.774 4.350 -0.000 0.000 0.270 48 T C 1.280 176.002 174.700 0.037 0.000 0.920 48 T CA 0.745 62.868 62.100 0.038 0.000 0.874 48 T CB -0.175 68.706 68.868 0.022 0.000 1.214 48 T HN 0.798 nan 8.240 nan 0.000 0.536 49 A N 1.656 124.510 122.820 0.057 0.000 2.491 49 A HA 0.610 4.930 4.320 -0.000 0.000 0.261 49 A C 0.341 177.950 177.584 0.042 0.000 1.101 49 A CA 0.011 52.078 52.037 0.049 0.000 0.772 49 A CB -0.065 18.975 19.000 0.067 0.000 1.043 49 A HN 0.400 nan 8.150 nan 0.000 0.501 50 S N 1.704 117.421 115.700 0.028 0.000 2.536 50 S HA 0.801 5.271 4.470 -0.000 0.000 0.287 50 S C -0.545 174.065 174.600 0.017 0.000 1.101 50 S CA 0.067 58.279 58.200 0.020 0.000 0.950 50 S CB 1.427 64.633 63.200 0.010 0.000 1.056 50 S HN 1.331 nan 8.310 nan 0.000 0.481 51 T N 1.545 116.109 114.554 0.017 0.000 3.078 51 T HA 0.428 4.778 4.350 -0.000 0.000 0.328 51 T C -1.023 173.677 174.700 0.001 0.000 0.987 51 T CA -0.913 61.194 62.100 0.012 0.000 1.049 51 T CB 0.455 69.338 68.868 0.026 0.000 1.011 51 T HN 0.629 nan 8.240 nan 0.000 0.463 52 K N 2.694 123.086 120.400 -0.015 0.000 2.402 52 K HA 0.151 4.471 4.320 -0.000 0.000 0.279 52 K C 1.148 177.729 176.600 -0.030 0.000 1.082 52 K CA -0.020 56.250 56.287 -0.028 0.000 1.080 52 K CB 0.336 32.807 32.500 -0.049 0.000 0.899 52 K HN 0.718 nan 8.250 nan 0.000 0.469 53 T N 1.117 115.655 114.554 -0.027 0.000 2.667 53 T HA -0.038 4.312 4.350 -0.000 0.000 0.305 53 T C 1.514 176.188 174.700 -0.043 0.000 1.022 53 T CA -0.191 61.887 62.100 -0.037 0.000 0.995 53 T CB 0.711 69.556 68.868 -0.037 0.000 1.026 53 T HN 0.741 nan 8.240 nan 0.000 0.527 54 R N 0.141 120.612 120.500 -0.049 0.000 2.226 54 R HA -0.105 4.235 4.340 -0.000 0.000 0.246 54 R C 2.033 178.315 176.300 -0.030 0.000 1.161 54 R CA 1.915 57.996 56.100 -0.031 0.000 0.997 54 R CB -1.035 29.243 30.300 -0.037 0.000 0.870 54 R HN 0.796 nan 8.270 nan 0.000 0.465 55 G N 0.569 109.347 108.800 -0.036 0.000 2.496 55 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 55 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 55 G C 0.078 174.953 174.900 -0.042 0.000 1.234 55 G CA 0.172 45.252 45.100 -0.033 0.000 0.807 55 G HN 0.383 nan 8.290 nan 0.000 0.543 56 E N 0.132 120.304 120.200 -0.048 0.000 2.148 56 E HA 0.434 4.784 4.350 -0.000 0.000 0.308 56 E C -0.668 175.876 176.600 -0.094 0.000 1.278 56 E CA -0.169 56.196 56.400 -0.059 0.000 1.368 56 E CB 0.955 30.626 29.700 -0.048 0.000 1.229 56 E HN 0.139 nan 8.360 nan 0.000 0.494 57 V N 0.318 120.159 119.914 -0.121 0.000 2.760 57 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 57 V C 0.907 176.853 176.094 -0.247 0.000 1.077 57 V CA -0.321 61.842 62.300 -0.228 0.000 0.910 57 V CB 1.765 33.422 31.823 -0.276 0.000 1.008 57 V HN 0.428 nan 8.190 nan 0.000 0.424 58 A N 5.588 128.217 122.820 -0.319 0.000 1.986 58 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 58 A C 0.865 178.390 177.584 -0.099 0.000 1.171 58 A CA 1.124 53.042 52.037 -0.199 0.000 0.640 58 A CB -0.856 18.035 19.000 -0.181 0.000 0.811 58 A HN 0.892 nan 8.150 nan 0.000 0.451 59 Y N 0.325 120.586 120.300 -0.066 0.000 2.861 59 Y HA 0.081 4.631 4.550 -0.000 0.000 0.344 59 Y C 1.565 177.413 175.900 -0.087 0.000 1.272 59 Y CA 0.060 58.106 58.100 -0.091 0.000 1.502 59 Y CB 0.253 38.638 38.460 -0.126 0.000 1.333 59 Y HN 0.270 nan 8.280 nan 0.000 0.634 60 S N 0.615 116.366 115.700 0.084 0.000 2.632 60 S HA 0.238 4.708 4.470 -0.000 0.000 0.254 60 S C 1.169 175.760 174.600 -0.015 0.000 1.291 60 S CA -0.008 58.196 58.200 0.007 0.000 0.974 60 S CB 0.258 63.442 63.200 -0.027 0.000 1.016 60 S HN 0.893 nan 8.310 nan 0.000 0.579 61 G N -0.091 108.690 108.800 -0.032 0.000 3.441 61 G HA2 0.206 4.166 3.960 -0.000 0.000 0.263 61 G HA3 0.206 4.166 3.960 -0.000 0.000 0.263 61 G C 0.304 175.172 174.900 -0.053 0.000 1.014 61 G CA -0.371 44.705 45.100 -0.039 0.000 0.833 61 G HN 0.650 nan 8.290 nan 0.000 0.514 62 R N 0.923 121.385 120.500 -0.064 0.000 2.679 62 R HA 0.360 4.700 4.340 -0.000 0.000 0.269 62 R C -0.127 176.113 176.300 -0.099 0.000 1.076 62 R CA -0.380 55.680 56.100 -0.067 0.000 1.160 62 R CB 0.519 30.783 30.300 -0.060 0.000 1.054 62 R HN 0.014 nan 8.270 nan 0.000 0.507 63 K N 2.909 123.261 120.400 -0.081 0.000 2.205 63 K HA 0.047 4.367 4.320 -0.000 0.000 0.279 63 K C 0.985 177.504 176.600 -0.133 0.000 1.027 63 K CA -0.442 55.783 56.287 -0.103 0.000 0.932 63 K CB 1.005 33.474 32.500 -0.051 0.000 1.032 63 K HN 0.515 nan 8.250 nan 0.000 0.466 64 I N 4.438 124.848 120.570 -0.266 0.000 2.193 64 I HA -0.013 4.157 4.170 -0.000 0.000 0.240 64 I C -0.185 175.831 176.117 -0.169 0.000 1.084 64 I CA 1.021 62.101 61.300 -0.366 0.000 1.365 64 I CB 0.214 37.767 38.000 -0.746 0.000 1.064 64 I HN 0.534 nan 8.210 nan 0.000 0.410 65 W N 0.526 121.855 121.300 0.047 0.000 2.799 65 W HA 0.423 5.083 4.660 -0.000 0.000 0.349 65 W C -1.618 174.910 176.519 0.015 0.000 1.100 65 W CA -2.191 55.174 57.345 0.034 0.000 1.174 65 W CB -0.834 28.654 29.460 0.048 0.000 1.427 65 W HN -0.128 nan 8.180 nan 0.000 0.547 66 P HA -0.202 nan 4.420 nan 0.000 0.231 66 P C 0.533 177.882 177.300 0.081 0.000 1.158 66 P CA 1.095 64.263 63.100 0.114 0.000 0.763 66 P CB 0.076 31.828 31.700 0.086 0.000 0.805 67 Q N 0.455 120.340 119.800 0.142 0.000 2.451 67 Q HA -0.225 4.115 4.340 -0.000 0.000 0.305 67 Q C -0.928 175.051 176.000 -0.035 0.000 1.345 67 Q CA 1.086 56.936 55.803 0.079 0.000 0.854 67 Q CB -2.590 26.175 28.738 0.046 0.000 1.162 67 Q HN 0.511 nan 8.270 nan 0.000 0.440 68 K N -1.374 118.975 120.400 -0.084 0.000 2.592 68 K HA 0.357 4.677 4.320 -0.000 0.000 0.259 68 K C -0.933 175.499 176.600 -0.281 0.000 0.937 68 K CA -0.629 55.470 56.287 -0.313 0.000 0.874 68 K CB 0.361 32.600 32.500 -0.435 0.000 1.339 68 K HN 0.370 nan 8.250 nan 0.000 0.425 69 H N 0.022 119.093 119.070 0.002 0.000 2.636 69 H HA -0.231 4.325 4.556 -0.000 0.000 0.312 69 H C 0.678 175.990 175.328 -0.026 0.000 1.106 69 H CA 1.232 57.273 56.048 -0.012 0.000 1.139 69 H CB -1.222 28.536 29.762 -0.006 0.000 1.423 69 H HN 0.872 nan 8.280 nan 0.000 0.407 70 T N -2.303 112.257 114.554 0.009 0.000 3.034 70 T HA 0.302 4.652 4.350 -0.000 0.000 0.248 70 T C 2.070 176.702 174.700 -0.113 0.000 1.040 70 T CA 1.234 63.298 62.100 -0.060 0.000 1.107 70 T CB 0.132 68.940 68.868 -0.099 0.000 0.932 70 T HN 0.977 nan 8.240 nan 0.000 0.474 71 G N 1.472 110.219 108.800 -0.089 0.000 2.225 71 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 71 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 71 G C 0.398 175.202 174.900 -0.160 0.000 0.988 71 G CA 0.272 45.312 45.100 -0.099 0.000 0.625 71 G HN 0.592 nan 8.290 nan 0.000 0.527 72 R N 0.535 120.872 120.500 -0.271 0.000 2.541 72 R HA 0.780 5.120 4.340 -0.000 0.000 0.263 72 R C 1.745 177.949 176.300 -0.159 0.000 1.112 72 R CA 0.381 56.223 56.100 -0.429 0.000 1.170 72 R CB 0.195 29.774 30.300 -1.201 0.000 1.167 72 R HN 0.452 nan 8.270 nan 0.000 0.582 73 A N 1.145 123.968 122.820 0.005 0.000 2.603 73 A HA -0.003 4.317 4.320 -0.000 0.000 0.179 73 A C 0.218 177.867 177.584 0.110 0.000 1.156 73 A CA 1.114 53.226 52.037 0.126 0.000 0.871 73 A CB 0.028 19.166 19.000 0.230 0.000 0.884 73 A HN 0.573 nan 8.150 nan 0.000 0.553 74 R N -0.934 119.507 120.500 -0.098 0.000 4.887 74 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 74 R C -2.093 173.789 176.300 -0.697 0.000 0.993 74 R CA -0.386 55.599 56.100 -0.192 0.000 1.421 74 R CB -0.022 30.202 30.300 -0.128 0.000 1.236 74 R HN 0.956 nan 8.270 nan 0.000 0.603 75 H N 1.025 120.093 119.070 -0.003 0.000 2.960 75 H HA 0.435 4.991 4.556 -0.000 0.000 0.323 75 H C 0.033 175.297 175.328 -0.107 0.000 1.326 75 H CA -0.153 55.859 56.048 -0.060 0.000 1.124 75 H CB 2.007 31.739 29.762 -0.049 0.000 1.853 75 H HN 0.634 nan 8.280 nan 0.000 0.536 76 G N -0.113 108.725 108.800 0.063 0.000 2.754 76 G HA2 0.084 4.044 3.960 -0.000 0.000 0.210 76 G HA3 0.084 4.044 3.960 -0.000 0.000 0.210 76 G C -0.129 174.677 174.900 -0.156 0.000 2.092 76 G CA 0.175 45.249 45.100 -0.044 0.000 0.766 76 G HN 0.653 nan 8.290 nan 0.000 0.745 77 D N -0.223 120.077 120.400 -0.166 0.000 2.478 77 D HA 0.312 4.952 4.640 -0.000 0.000 0.263 77 D C 0.935 176.911 176.300 -0.540 0.000 1.153 77 D CA -0.774 53.053 54.000 -0.289 0.000 1.038 77 D CB 1.211 41.913 40.800 -0.163 0.000 1.120 77 D HN 0.135 nan 8.370 nan 0.000 0.564 78 I N -0.150 119.995 120.570 -0.709 0.000 3.251 78 I HA 0.136 4.306 4.170 -0.000 0.000 0.277 78 I C 2.390 178.231 176.117 -0.459 0.000 1.268 78 I CA 0.480 61.096 61.300 -1.141 0.000 1.449 78 I CB -0.522 36.727 38.000 -1.251 0.000 1.083 78 I HN 0.620 nan 8.210 nan 0.000 0.464 79 G N 0.994 109.741 108.800 -0.088 0.000 2.625 79 G HA2 0.063 4.023 3.960 -0.000 0.000 0.214 79 G HA3 0.063 4.023 3.960 -0.000 0.000 0.214 79 G C 0.889 175.856 174.900 0.111 0.000 1.132 79 G CA 0.355 45.550 45.100 0.160 0.000 0.782 79 G HN 0.469 nan 8.290 nan 0.000 0.538 80 A N 0.807 123.698 122.820 0.119 0.000 2.488 80 A HA 0.514 4.834 4.320 -0.000 0.000 0.249 80 A C -0.541 177.165 177.584 0.204 0.000 1.083 80 A CA -0.937 51.215 52.037 0.192 0.000 0.768 80 A CB 0.804 19.993 19.000 0.314 0.000 1.017 80 A HN 0.082 nan 8.150 nan 0.000 0.496 81 P HA -0.210 nan 4.420 nan 0.000 0.217 81 P C 0.970 178.295 177.300 0.042 0.000 1.151 81 P CA 1.437 64.570 63.100 0.054 0.000 0.849 81 P CB -0.248 31.450 31.700 -0.003 0.000 0.787 82 I N -5.768 114.800 120.570 -0.004 0.000 3.607 82 I HA 0.134 4.304 4.170 -0.000 0.000 0.303 82 I C -0.140 175.786 176.117 -0.318 0.000 1.261 82 I CA 0.598 61.819 61.300 -0.132 0.000 1.215 82 I CB -1.328 36.573 38.000 -0.165 0.000 1.043 82 I HN -0.218 nan 8.210 nan 0.000 0.465 83 F N 1.406 121.311 119.950 -0.075 0.000 2.523 83 F HA 0.304 4.831 4.527 0.000 0.000 0.322 83 F C 0.539 176.306 175.800 -0.055 0.000 1.361 83 F CA -1.001 56.929 58.000 -0.116 0.000 1.151 83 F CB 1.239 40.129 39.000 -0.184 0.000 1.391 83 F HN -0.057 nan 8.300 nan 0.000 0.566 84 V N 3.247 123.211 119.914 0.084 0.000 3.178 84 V HA -0.025 4.095 4.120 -0.000 0.000 0.282 84 V C 0.919 177.087 176.094 0.124 0.000 1.226 84 V CA 2.004 64.352 62.300 0.080 0.000 1.314 84 V CB -0.420 31.431 31.823 0.047 0.000 0.775 84 V HN 1.060 nan 8.190 nan 0.000 0.409 85 G N 3.244 112.127 108.800 0.138 0.000 2.278 85 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.210 85 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.210 85 G C 0.969 176.035 174.900 0.278 0.000 1.000 85 G CA 0.145 45.362 45.100 0.194 0.000 0.635 85 G HN 2.056 nan 8.290 nan 0.000 0.495 86 G N 0.521 109.494 108.800 0.288 0.000 2.647 86 G HA2 0.555 4.515 3.960 -0.000 0.000 0.271 86 G HA3 0.555 4.515 3.960 -0.000 0.000 0.271 86 G C 0.943 175.926 174.900 0.138 0.000 1.300 86 G CA 0.492 45.775 45.100 0.305 0.000 0.997 86 G HN 1.360 nan 8.290 nan 0.000 0.533 87 G N -1.638 107.215 108.800 0.090 0.000 2.380 87 G HA2 0.395 4.356 3.960 -0.000 0.000 0.242 87 G HA3 0.395 4.356 3.960 -0.000 0.000 0.242 87 G C 0.266 175.168 174.900 0.003 0.000 1.298 87 G CA -0.123 44.986 45.100 0.015 0.000 0.878 87 G HN 0.829 nan 8.290 nan 0.000 0.542 88 V N 3.264 123.173 119.914 -0.009 0.000 2.788 88 V HA -0.030 4.090 4.120 -0.000 0.000 0.307 88 V C 1.547 177.611 176.094 -0.050 0.000 1.069 88 V CA 0.263 62.558 62.300 -0.008 0.000 1.173 88 V CB 1.003 32.830 31.823 0.007 0.000 0.925 88 V HN 0.562 nan 8.190 nan 0.000 0.492 89 V N 6.091 125.973 119.914 -0.054 0.000 2.231 89 V HA -0.034 4.086 4.120 -0.000 0.000 0.240 89 V C 1.112 177.015 176.094 -0.318 0.000 1.039 89 V CA 1.737 63.936 62.300 -0.168 0.000 0.998 89 V CB -0.575 31.197 31.823 -0.085 0.000 0.639 89 V HN 0.804 nan 8.190 nan 0.000 0.451 90 F N 0.706 120.667 119.950 0.018 0.000 2.749 90 F HA 0.586 5.113 4.527 0.000 0.000 0.380 90 F C 1.063 176.872 175.800 0.015 0.000 1.365 90 F CA -0.942 57.067 58.000 0.015 0.000 1.186 90 F CB -0.049 38.960 39.000 0.015 0.000 1.080 90 F HN 0.112 nan 8.300 nan 0.000 0.513 91 G N 2.758 111.648 108.800 0.148 0.000 2.321 91 G HA2 0.184 4.144 3.960 -0.000 0.000 0.237 91 G HA3 0.184 4.144 3.960 -0.000 0.000 0.237 91 G C -2.258 172.704 174.900 0.104 0.000 1.282 91 G CA -0.707 44.455 45.100 0.103 0.000 0.886 91 G HN 0.014 nan 8.290 nan 0.000 0.528 92 P HA 0.121 nan 4.420 nan 0.000 0.262 92 P C -0.322 177.012 177.300 0.056 0.000 1.199 92 P CA 0.193 63.337 63.100 0.074 0.000 0.763 92 P CB 1.012 32.761 31.700 0.083 0.000 0.790 93 K N 4.286 124.710 120.400 0.041 0.000 2.106 93 K HA 0.460 4.780 4.320 -0.000 0.000 0.246 93 K C -2.134 174.471 176.600 0.010 0.000 0.987 93 K CA -2.314 53.987 56.287 0.024 0.000 0.904 93 K CB -0.003 32.508 32.500 0.018 0.000 1.071 93 K HN 0.338 nan 8.250 nan 0.000 0.453 94 P HA 0.062 nan 4.420 nan 0.000 0.266 94 P C -0.657 176.620 177.300 -0.039 0.000 1.195 94 P CA 0.062 63.163 63.100 0.002 0.000 0.768 94 P CB 0.407 32.108 31.700 0.003 0.000 0.838 95 R N -0.237 120.218 120.500 -0.074 0.000 2.739 95 R HA 0.393 4.733 4.340 -0.000 0.000 0.266 95 R C -1.449 174.729 176.300 -0.204 0.000 1.044 95 R CA -0.862 55.149 56.100 -0.147 0.000 0.885 95 R CB -0.591 29.585 30.300 -0.207 0.000 1.260 95 R HN 0.272 nan 8.270 nan 0.000 0.477 96 D N 0.062 120.368 120.400 -0.155 0.000 2.372 96 D HA 0.151 4.791 4.640 -0.000 0.000 0.243 96 D C -0.454 175.729 176.300 -0.196 0.000 1.121 96 D CA 0.054 53.997 54.000 -0.096 0.000 0.898 96 D CB 0.496 41.271 40.800 -0.043 0.000 1.202 96 D HN 0.574 nan 8.370 nan 0.000 0.428 97 Y N 0.703 120.996 120.300 -0.011 0.000 2.531 97 Y HA 0.174 4.724 4.550 -0.000 0.000 0.249 97 Y C 0.883 176.812 175.900 0.049 0.000 1.168 97 Y CA -0.334 57.776 58.100 0.016 0.000 1.226 97 Y CB 0.251 38.706 38.460 -0.009 0.000 1.177 97 Y HN 0.344 nan 8.280 nan 0.000 0.527 98 S N -0.346 115.419 115.700 0.110 0.000 2.707 98 S HA 0.667 5.137 4.470 -0.000 0.000 0.276 98 S C -0.608 174.111 174.600 0.199 0.000 1.179 98 S CA -0.306 57.896 58.200 0.003 0.000 0.992 98 S CB 1.365 64.479 63.200 -0.144 0.000 1.030 98 S HN 0.296 nan 8.310 nan 0.000 0.554 99 Y N -2.224 118.149 120.300 0.123 0.000 3.097 99 Y HA 0.704 5.254 4.550 -0.000 0.000 0.291 99 Y C -0.642 175.430 175.900 0.286 0.000 1.799 99 Y CA -1.197 57.002 58.100 0.165 0.000 1.074 99 Y CB 0.426 38.969 38.460 0.138 0.000 1.789 99 Y HN 0.483 nan 8.280 nan 0.000 0.446 100 T N 2.689 117.483 114.554 0.401 0.000 3.241 100 T HA 0.331 4.681 4.350 -0.000 0.000 0.387 100 T C -1.151 173.586 174.700 0.061 0.000 1.451 100 T CA -0.305 61.915 62.100 0.200 0.000 1.363 100 T CB -0.085 68.855 68.868 0.121 0.000 1.074 100 T HN 0.545 nan 8.240 nan 0.000 0.598 101 L N 4.615 125.694 121.223 -0.241 0.000 2.499 101 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 101 L C -2.118 174.528 176.870 -0.373 0.000 1.195 101 L CA -1.537 53.065 54.840 -0.396 0.000 0.882 101 L CB 0.086 41.566 42.059 -0.966 0.000 1.133 101 L HN 0.218 nan 8.230 nan 0.000 0.483 102 P HA -0.030 nan 4.420 nan 0.000 0.261 102 P C 0.077 177.256 177.300 -0.202 0.000 1.173 102 P CA 0.265 63.273 63.100 -0.154 0.000 0.760 102 P CB 0.397 32.040 31.700 -0.096 0.000 0.783 103 K N 2.483 122.787 120.400 -0.161 0.000 2.032 103 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 103 K C 1.746 178.269 176.600 -0.128 0.000 1.048 103 K CA 1.746 57.940 56.287 -0.154 0.000 0.927 103 K CB -0.190 32.247 32.500 -0.104 0.000 0.712 103 K HN 0.263 nan 8.250 nan 0.000 0.441 104 K N 0.722 121.064 120.400 -0.097 0.000 2.052 104 K HA -0.186 4.134 4.320 -0.000 0.000 0.215 104 K C 1.977 178.528 176.600 -0.081 0.000 1.053 104 K CA 1.523 57.764 56.287 -0.075 0.000 0.934 104 K CB -0.626 31.842 32.500 -0.055 0.000 0.717 104 K HN -0.050 nan 8.250 nan 0.000 0.450 105 V N 1.474 121.330 119.914 -0.097 0.000 2.332 105 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 105 V C 2.250 178.273 176.094 -0.118 0.000 1.055 105 V CA 1.780 64.023 62.300 -0.095 0.000 1.038 105 V CB -0.525 31.231 31.823 -0.112 0.000 0.651 105 V HN 0.302 nan 8.190 nan 0.000 0.450 106 R N 0.706 121.095 120.500 -0.186 0.000 2.113 106 R HA -0.216 4.124 4.340 -0.000 0.000 0.244 106 R C 2.255 178.504 176.300 -0.085 0.000 1.142 106 R CA 1.729 57.716 56.100 -0.189 0.000 0.953 106 R CB -0.651 29.498 30.300 -0.250 0.000 0.860 106 R HN 0.530 nan 8.270 nan 0.000 0.438 107 K N 0.511 120.865 120.400 -0.077 0.000 2.044 107 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 107 K C 2.128 178.712 176.600 -0.028 0.000 1.049 107 K CA 0.548 56.805 56.287 -0.049 0.000 0.945 107 K CB -0.040 32.416 32.500 -0.072 0.000 0.724 107 K HN -0.043 nan 8.250 nan 0.000 0.440 108 K N 0.543 120.922 120.400 -0.034 0.000 2.089 108 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 108 K C 2.185 178.792 176.600 0.012 0.000 1.048 108 K CA 1.783 58.063 56.287 -0.013 0.000 0.926 108 K CB -0.820 31.673 32.500 -0.012 0.000 0.714 108 K HN 0.351 nan 8.250 nan 0.000 0.448 109 G N 1.370 110.176 108.800 0.010 0.000 2.453 109 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 109 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 109 G C 1.562 176.497 174.900 0.059 0.000 1.201 109 G CA 0.622 45.743 45.100 0.035 0.000 0.784 109 G HN 0.235 nan 8.290 nan 0.000 0.545 110 L N 1.417 122.680 121.223 0.067 0.000 2.137 110 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 110 L C 3.017 179.989 176.870 0.170 0.000 1.085 110 L CA 2.069 56.979 54.840 0.117 0.000 0.760 110 L CB -0.561 41.582 42.059 0.141 0.000 0.893 110 L HN 0.283 nan 8.230 nan 0.000 0.434 111 A N -1.061 121.835 122.820 0.127 0.000 1.832 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 111 A C 2.232 179.882 177.584 0.109 0.000 1.204 111 A CA 1.810 53.927 52.037 0.134 0.000 0.606 111 A CB -0.566 18.457 19.000 0.037 0.000 0.849 111 A HN 0.432 nan 8.150 nan 0.000 0.445 112 M N -0.066 119.577 119.600 0.071 0.000 2.202 112 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 112 M C 2.349 178.690 176.300 0.068 0.000 1.063 112 M CA 1.313 56.651 55.300 0.063 0.000 1.097 112 M CB -0.442 32.193 32.600 0.057 0.000 1.382 112 M HN 0.523 nan 8.290 nan 0.000 0.413 113 A N 0.033 122.896 122.820 0.071 0.000 1.825 113 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 113 A C 2.188 179.800 177.584 0.046 0.000 1.206 113 A CA 1.818 53.889 52.037 0.058 0.000 0.609 113 A CB -1.129 17.905 19.000 0.055 0.000 0.851 113 A HN 0.242 nan 8.150 nan 0.000 0.445 114 V N 0.213 120.148 119.914 0.036 0.000 2.380 114 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 114 V C 2.988 179.122 176.094 0.067 0.000 1.063 114 V CA 2.087 64.389 62.300 0.004 0.000 1.055 114 V CB -1.404 30.351 31.823 -0.115 0.000 0.657 114 V HN 0.639 nan 8.190 nan 0.000 0.455 115 A N 0.150 123.025 122.820 0.092 0.000 1.930 115 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 115 A C 2.013 179.636 177.584 0.066 0.000 1.175 115 A CA 2.009 54.097 52.037 0.086 0.000 0.627 115 A CB -0.578 18.465 19.000 0.071 0.000 0.815 115 A HN 0.643 nan 8.150 nan 0.000 0.443 116 D N -0.717 119.718 120.400 0.058 0.000 2.077 116 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 116 D C 2.101 178.429 176.300 0.047 0.000 0.989 116 D CA 1.557 55.588 54.000 0.051 0.000 0.831 116 D CB -0.141 40.688 40.800 0.049 0.000 0.979 116 D HN 0.188 nan 8.370 nan 0.000 0.449 117 R N 0.050 120.575 120.500 0.042 0.000 2.159 117 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 117 R C 1.938 178.264 176.300 0.043 0.000 1.131 117 R CA 1.526 57.649 56.100 0.038 0.000 0.982 117 R CB -0.801 29.518 30.300 0.031 0.000 0.868 117 R HN 0.300 nan 8.270 nan 0.000 0.453 118 A N 0.074 122.927 122.820 0.054 0.000 1.872 118 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 118 A C 2.182 179.800 177.584 0.056 0.000 1.187 118 A CA 1.378 53.452 52.037 0.061 0.000 0.614 118 A CB -0.571 18.482 19.000 0.089 0.000 0.826 118 A HN 0.372 nan 8.150 nan 0.000 0.442 119 R N -0.018 120.516 120.500 0.057 0.000 2.091 119 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 119 R C 1.964 178.291 176.300 0.045 0.000 1.136 119 R CA 1.892 58.025 56.100 0.054 0.000 0.959 119 R CB -0.308 30.024 30.300 0.054 0.000 0.856 119 R HN 0.680 nan 8.270 nan 0.000 0.437 120 E N -1.127 119.097 120.200 0.040 0.000 2.110 120 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 120 E C 0.455 177.072 176.600 0.028 0.000 0.988 120 E CA 0.963 57.382 56.400 0.032 0.000 0.804 120 E CB 0.068 29.786 29.700 0.030 0.000 0.745 120 E HN 0.651 nan 8.360 nan 0.000 0.458 121 G N 0.827 109.646 108.800 0.031 0.000 2.798 121 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.167 121 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.167 121 G C 0.227 175.140 174.900 0.021 0.000 1.082 121 G CA -0.209 44.906 45.100 0.025 0.000 0.905 121 G HN -0.029 nan 8.290 nan 0.000 0.514 122 K N -0.683 119.733 120.400 0.028 0.000 2.558 122 K HA 0.203 4.523 4.320 -0.000 0.000 0.215 122 K C 0.776 177.397 176.600 0.035 0.000 1.298 122 K CA -0.349 55.956 56.287 0.030 0.000 1.008 122 K CB 0.728 33.249 32.500 0.036 0.000 1.073 122 K HN 0.453 nan 8.250 nan 0.000 0.606 123 L N 3.374 124.618 121.223 0.035 0.000 2.415 123 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 123 L C -0.521 176.360 176.870 0.018 0.000 1.244 123 L CA -0.351 54.513 54.840 0.040 0.000 1.113 123 L CB -0.355 41.740 42.059 0.059 0.000 1.352 123 L HN -0.064 nan 8.230 nan 0.000 0.433 124 L N 5.114 126.354 121.223 0.027 0.000 2.268 124 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 124 L C -0.598 176.293 176.870 0.034 0.000 1.064 124 L CA 0.005 54.855 54.840 0.015 0.000 0.824 124 L CB 0.455 42.524 42.059 0.017 0.000 1.202 124 L HN 0.350 nan 8.230 nan 0.000 0.433 125 L N 6.292 127.499 121.223 -0.027 0.000 2.380 125 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 125 L C 0.142 177.054 176.870 0.070 0.000 1.138 125 L CA -0.488 54.334 54.840 -0.029 0.000 0.832 125 L CB 1.024 42.952 42.059 -0.219 0.000 1.124 125 L HN 0.564 nan 8.230 nan 0.000 0.454 126 V N 0.135 120.161 119.914 0.186 0.000 3.155 126 V HA 0.692 4.812 4.120 -0.000 0.000 0.313 126 V C -0.245 176.059 176.094 0.350 0.000 1.162 126 V CA -0.442 62.046 62.300 0.314 0.000 1.048 126 V CB 2.150 34.287 31.823 0.522 0.000 1.092 126 V HN 0.783 nan 8.190 nan 0.000 0.447 127 E N 0.780 121.237 120.200 0.428 0.000 2.895 127 E HA 0.343 4.693 4.350 -0.000 0.000 0.254 127 E C 0.788 177.663 176.600 0.459 0.000 1.139 127 E CA 0.536 57.143 56.400 0.346 0.000 1.832 127 E CB -0.209 29.599 29.700 0.180 0.000 2.683 127 E HN 1.338 nan 8.360 nan 0.000 1.040 128 A N 1.810 124.837 122.820 0.344 0.000 2.489 128 A HA 0.370 4.690 4.320 -0.000 0.000 0.289 128 A C -0.788 176.912 177.584 0.193 0.000 1.216 128 A CA 0.235 52.437 52.037 0.276 0.000 0.883 128 A CB -1.139 17.993 19.000 0.221 0.000 1.110 128 A HN 0.259 nan 8.150 nan 0.000 0.523 129 F N 2.541 122.419 119.950 -0.120 0.000 2.363 129 F HA 0.399 4.926 4.527 -0.000 0.000 0.366 129 F C 1.264 176.953 175.800 -0.186 0.000 1.083 129 F CA -0.208 57.571 58.000 -0.367 0.000 1.176 129 F CB 1.476 40.251 39.000 -0.375 0.000 1.432 129 F HN 0.688 nan 8.300 nan 0.000 0.482 130 A N 2.310 125.113 122.820 -0.028 0.000 2.239 130 A HA 0.112 4.432 4.320 -0.000 0.000 0.209 130 A C 1.694 179.303 177.584 0.041 0.000 1.171 130 A CA 0.583 52.651 52.037 0.052 0.000 0.768 130 A CB -0.746 18.315 19.000 0.102 0.000 0.790 130 A HN 0.720 nan 8.150 nan 0.000 0.478 131 G N 0.632 109.437 108.800 0.008 0.000 2.734 131 G HA2 0.301 4.261 3.960 -0.000 0.000 0.287 131 G HA3 0.301 4.261 3.960 -0.000 0.000 0.287 131 G C 1.068 176.001 174.900 0.054 0.000 0.728 131 G CA 0.320 45.452 45.100 0.053 0.000 1.999 131 G HN 0.808 nan 8.290 nan 0.000 0.535 132 V N -0.053 119.889 119.914 0.047 0.000 2.380 132 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 132 V C 0.913 177.022 176.094 0.025 0.000 1.063 132 V CA 1.487 63.807 62.300 0.034 0.000 1.055 132 V CB -0.590 31.251 31.823 0.031 0.000 0.657 132 V HN 0.515 nan 8.190 nan 0.000 0.455 133 N N -0.909 117.809 118.700 0.030 0.000 3.316 133 N HA 0.444 5.184 4.740 -0.000 0.000 0.300 133 N C 0.135 175.657 175.510 0.021 0.000 1.567 133 N CA 0.054 53.115 53.050 0.018 0.000 0.821 133 N CB 1.226 39.722 38.487 0.015 0.000 1.748 133 N HN 0.262 nan 8.380 nan 0.000 0.603 134 G N 0.699 109.503 108.800 0.006 0.000 3.102 134 G HA2 0.221 4.181 3.960 -0.000 0.000 0.264 134 G HA3 0.221 4.181 3.960 -0.000 0.000 0.264 134 G C -0.150 174.756 174.900 0.011 0.000 0.788 134 G CA 0.482 45.581 45.100 -0.002 0.000 2.029 134 G HN 0.081 nan 8.290 nan 0.000 0.608 135 K N 1.112 121.532 120.400 0.034 0.000 2.575 135 K HA 0.303 4.623 4.320 -0.000 0.000 0.236 135 K C 1.586 178.233 176.600 0.078 0.000 0.976 135 K CA -0.309 56.007 56.287 0.047 0.000 0.985 135 K CB 0.663 33.192 32.500 0.049 0.000 1.198 135 K HN 0.239 nan 8.250 nan 0.000 0.464 136 T N 0.346 114.941 114.554 0.067 0.000 2.653 136 T HA -0.340 4.010 4.350 -0.000 0.000 0.267 136 T C 1.481 176.284 174.700 0.171 0.000 1.037 136 T CA 1.591 63.754 62.100 0.106 0.000 1.159 136 T CB -0.228 68.684 68.868 0.075 0.000 0.859 136 T HN 0.549 nan 8.240 nan 0.000 0.449 137 K N 1.285 121.761 120.400 0.127 0.000 2.052 137 K HA -0.235 4.085 4.320 -0.000 0.000 0.215 137 K C 2.553 179.241 176.600 0.147 0.000 1.053 137 K CA 2.294 58.656 56.287 0.125 0.000 0.934 137 K CB -0.346 32.206 32.500 0.086 0.000 0.717 137 K HN 0.658 nan 8.250 nan 0.000 0.450 138 E N 0.028 120.314 120.200 0.143 0.000 2.049 138 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 138 E C 1.948 178.673 176.600 0.208 0.000 1.007 138 E CA 1.497 57.985 56.400 0.148 0.000 0.809 138 E CB -0.307 29.467 29.700 0.124 0.000 0.749 138 E HN 0.252 nan 8.360 nan 0.000 0.450 139 F N 1.432 121.442 119.950 0.100 0.000 2.069 139 F HA -0.211 4.316 4.527 0.000 0.000 0.298 139 F C 2.188 178.126 175.800 0.230 0.000 1.113 139 F CA 1.142 59.226 58.000 0.141 0.000 1.214 139 F CB -0.282 38.761 39.000 0.072 0.000 0.978 139 F HN -0.011 nan 8.300 nan 0.000 0.474 140 L N 0.558 121.975 121.223 0.322 0.000 2.187 140 L HA -0.076 4.264 4.340 -0.000 0.000 0.213 140 L C 2.314 179.251 176.870 0.113 0.000 1.100 140 L CA 1.891 56.879 54.840 0.246 0.000 0.765 140 L CB -1.350 40.882 42.059 0.289 0.000 0.904 140 L HN 0.222 nan 8.230 nan 0.000 0.437 141 A N -1.779 121.106 122.820 0.109 0.000 1.968 141 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 141 A C 2.084 179.688 177.584 0.033 0.000 1.169 141 A CA 1.273 53.348 52.037 0.064 0.000 0.638 141 A CB -1.113 17.935 19.000 0.079 0.000 0.812 141 A HN 0.694 nan 8.150 nan 0.000 0.446 142 W N 0.585 121.781 121.300 -0.173 0.000 2.408 142 W HA 0.031 4.691 4.660 -0.000 0.000 0.311 142 W C 2.408 178.741 176.519 -0.310 0.000 1.190 142 W CA 1.890 59.077 57.345 -0.263 0.000 1.321 142 W CB -0.329 28.911 29.460 -0.368 0.000 1.143 142 W HN 0.302 nan 8.180 nan 0.000 0.501 143 A N 0.887 123.508 122.820 -0.331 0.000 1.917 143 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 143 A C 2.053 179.438 177.584 -0.330 0.000 1.182 143 A CA 2.332 54.092 52.037 -0.461 0.000 0.633 143 A CB -1.123 17.776 19.000 -0.170 0.000 0.819 143 A HN 0.448 nan 8.150 nan 0.000 0.448 144 K N -0.219 120.072 120.400 -0.182 0.000 2.009 144 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 144 K C 1.487 177.957 176.600 -0.216 0.000 1.049 144 K CA 1.813 58.014 56.287 -0.143 0.000 0.929 144 K CB -0.201 32.254 32.500 -0.075 0.000 0.714 144 K HN 0.584 nan 8.250 nan 0.000 0.440 145 E N -0.893 119.142 120.200 -0.275 0.000 2.463 145 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 145 E C 0.823 177.162 176.600 -0.435 0.000 1.083 145 E CA 0.188 56.416 56.400 -0.287 0.000 0.872 145 E CB 0.497 30.063 29.700 -0.223 0.000 0.966 145 E HN 0.396 nan 8.360 nan 0.000 0.491 146 A N -0.118 122.351 122.820 -0.585 0.000 2.127 146 A HA 0.385 4.705 4.320 -0.000 0.000 0.204 146 A C 1.469 178.813 177.584 -0.399 0.000 1.243 146 A CA 0.637 52.256 52.037 -0.697 0.000 0.887 146 A CB 0.581 18.778 19.000 -1.338 0.000 0.933 146 A HN 0.240 nan 8.150 nan 0.000 0.479 147 G N -0.523 108.101 108.800 -0.293 0.000 2.186 147 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.130 147 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.130 147 G C -0.225 174.608 174.900 -0.112 0.000 1.031 147 G CA -0.047 44.949 45.100 -0.174 0.000 0.697 147 G HN 0.530 nan 8.290 nan 0.000 0.494 148 L N 1.571 122.739 121.223 -0.092 0.000 2.556 148 L HA 0.302 4.642 4.340 -0.000 0.000 0.243 148 L C 0.922 177.792 176.870 0.001 0.000 1.331 148 L CA -0.528 54.357 54.840 0.075 0.000 0.927 148 L CB 0.773 42.989 42.059 0.262 0.000 1.219 148 L HN 0.259 nan 8.230 nan 0.000 0.490 149 D N 0.349 120.656 120.400 -0.155 0.000 2.392 149 D HA -0.067 4.573 4.640 -0.000 0.000 0.228 149 D C 1.344 177.306 176.300 -0.564 0.000 1.003 149 D CA 0.901 54.748 54.000 -0.255 0.000 0.917 149 D CB 0.490 41.178 40.800 -0.187 0.000 0.890 149 D HN 0.598 nan 8.370 nan 0.000 0.532 150 G N -0.199 108.005 108.800 -0.993 0.000 2.176 150 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 150 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 150 G C 1.006 175.429 174.900 -0.794 0.000 0.986 150 G CA 0.279 44.243 45.100 -1.894 0.000 0.643 150 G HN 0.329 nan 8.290 nan 0.000 0.522 151 S N 0.155 115.614 115.700 -0.401 0.000 2.603 151 S HA 0.291 4.761 4.470 -0.000 0.000 0.220 151 S C 0.521 175.080 174.600 -0.069 0.000 0.967 151 S CA 0.816 58.901 58.200 -0.191 0.000 0.920 151 S CB 0.206 63.323 63.200 -0.137 0.000 0.773 151 S HN 0.695 nan 8.310 nan 0.000 0.529 152 E N 1.241 121.444 120.200 0.004 0.000 2.291 152 E HA 0.218 4.568 4.350 -0.000 0.000 0.276 152 E C -0.937 175.849 176.600 0.309 0.000 0.896 152 E CA -0.435 56.040 56.400 0.124 0.000 0.774 152 E CB 1.819 31.578 29.700 0.098 0.000 1.227 152 E HN 0.224 nan 8.360 nan 0.000 0.413 153 S N 1.073 116.921 115.700 0.247 0.000 2.537 153 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 153 S C 0.179 174.893 174.600 0.189 0.000 1.299 153 S CA -0.631 57.725 58.200 0.261 0.000 1.067 153 S CB 0.496 63.783 63.200 0.145 0.000 0.864 153 S HN 0.230 nan 8.310 nan 0.000 0.494 154 V N 3.933 123.933 119.914 0.144 0.000 2.628 154 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 154 V C -0.365 175.742 176.094 0.023 0.000 1.045 154 V CA -0.985 61.367 62.300 0.085 0.000 0.905 154 V CB 1.576 33.450 31.823 0.087 0.000 0.997 154 V HN 0.882 nan 8.190 nan 0.000 0.436 155 L N 5.478 126.723 121.223 0.037 0.000 2.262 155 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 155 L C -0.728 176.168 176.870 0.044 0.000 1.035 155 L CA -0.305 54.545 54.840 0.017 0.000 0.820 155 L CB 0.973 43.036 42.059 0.007 0.000 1.204 155 L HN 0.617 nan 8.230 nan 0.000 0.424 156 L N 6.679 127.921 121.223 0.032 0.000 2.259 156 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 156 L C -0.822 176.071 176.870 0.038 0.000 1.051 156 L CA 0.037 54.924 54.840 0.077 0.000 0.824 156 L CB 1.165 43.265 42.059 0.069 0.000 1.206 156 L HN 0.393 nan 8.230 nan 0.000 0.429 157 V N 4.652 124.600 119.914 0.056 0.000 2.293 157 V HA 0.557 4.677 4.120 -0.000 0.000 0.275 157 V C 0.193 176.292 176.094 0.008 0.000 1.021 157 V CA -0.272 62.041 62.300 0.022 0.000 0.815 157 V CB 1.026 32.861 31.823 0.020 0.000 1.025 157 V HN 0.834 nan 8.190 nan 0.000 0.448 158 T N 2.720 117.248 114.554 -0.044 0.000 2.883 158 T HA 0.581 4.931 4.350 -0.000 0.000 0.301 158 T C 1.106 175.739 174.700 -0.111 0.000 1.158 158 T CA 0.370 62.398 62.100 -0.119 0.000 1.007 158 T CB 2.009 70.725 68.868 -0.254 0.000 1.186 158 T HN 0.580 nan 8.240 nan 0.000 0.499 159 G N 1.823 110.547 108.800 -0.126 0.000 2.408 159 G HA2 0.019 3.979 3.960 -0.000 0.000 0.215 159 G HA3 0.019 3.979 3.960 -0.000 0.000 0.215 159 G C 0.708 175.542 174.900 -0.109 0.000 1.156 159 G CA -0.075 44.968 45.100 -0.094 0.000 0.793 159 G HN 0.841 nan 8.290 nan 0.000 0.535 160 N N 0.796 119.401 118.700 -0.159 0.000 2.447 160 N HA 0.001 4.741 4.740 -0.000 0.000 0.263 160 N C 0.649 176.089 175.510 -0.116 0.000 1.226 160 N CA 0.031 52.995 53.050 -0.143 0.000 0.906 160 N CB 0.587 38.959 38.487 -0.192 0.000 1.060 160 N HN 0.284 nan 8.380 nan 0.000 0.468 161 E N 2.784 122.934 120.200 -0.085 0.000 2.427 161 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 161 E C 1.178 177.736 176.600 -0.070 0.000 1.028 161 E CA 0.409 56.766 56.400 -0.072 0.000 0.864 161 E CB 0.234 29.901 29.700 -0.055 0.000 0.813 161 E HN 0.621 nan 8.360 nan 0.000 0.514 162 L N -0.192 120.990 121.223 -0.069 0.000 2.131 162 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 162 L C 2.150 178.986 176.870 -0.056 0.000 1.087 162 L CA 0.907 55.715 54.840 -0.053 0.000 0.767 162 L CB -0.314 41.722 42.059 -0.037 0.000 0.917 162 L HN 0.011 nan 8.230 nan 0.000 0.441 163 V N -0.825 119.046 119.914 -0.071 0.000 2.490 163 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 163 V C 2.702 178.718 176.094 -0.129 0.000 1.061 163 V CA 1.176 63.445 62.300 -0.050 0.000 1.064 163 V CB -0.625 31.156 31.823 -0.069 0.000 0.670 163 V HN 0.316 nan 8.190 nan 0.000 0.461 164 R N 0.742 121.166 120.500 -0.126 0.000 2.132 164 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 164 R C 2.412 178.610 176.300 -0.169 0.000 1.125 164 R CA 1.667 57.680 56.100 -0.144 0.000 0.914 164 R CB -0.947 29.291 30.300 -0.103 0.000 0.845 164 R HN 0.390 nan 8.270 nan 0.000 0.431 165 R N 0.366 120.795 120.500 -0.118 0.000 2.190 165 R HA -0.274 4.066 4.340 -0.000 0.000 0.255 165 R C 2.031 178.247 176.300 -0.141 0.000 1.143 165 R CA 1.919 57.958 56.100 -0.102 0.000 0.965 165 R CB -1.402 28.861 30.300 -0.062 0.000 0.889 165 R HN 0.400 nan 8.270 nan 0.000 0.448 166 A N 1.497 124.213 122.820 -0.173 0.000 1.844 166 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 166 A C 2.317 179.627 177.584 -0.457 0.000 1.217 166 A CA 2.298 54.193 52.037 -0.237 0.000 0.644 166 A CB -1.102 17.771 19.000 -0.212 0.000 0.850 166 A HN 0.460 nan 8.150 nan 0.000 0.456 167 A N -1.203 121.061 122.820 -0.926 0.000 2.239 167 A HA 0.051 4.371 4.320 -0.000 0.000 0.209 167 A C 1.991 179.314 177.584 -0.435 0.000 1.171 167 A CA 1.115 52.625 52.037 -0.879 0.000 0.768 167 A CB -0.608 17.650 19.000 -1.236 0.000 0.790 167 A HN 0.600 nan 8.150 nan 0.000 0.478 168 R N 0.159 120.472 120.500 -0.311 0.000 2.091 168 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 168 R C 1.972 178.187 176.300 -0.142 0.000 1.136 168 R CA 1.849 57.835 56.100 -0.189 0.000 0.959 168 R CB -0.158 30.058 30.300 -0.140 0.000 0.856 168 R HN 0.568 nan 8.270 nan 0.000 0.437 169 N N 0.321 118.945 118.700 -0.126 0.000 2.409 169 N HA -0.077 4.663 4.740 -0.000 0.000 0.174 169 N C -0.138 175.332 175.510 -0.065 0.000 1.037 169 N CA -0.027 52.980 53.050 -0.072 0.000 0.898 169 N CB -0.048 38.414 38.487 -0.041 0.000 1.010 169 N HN 0.058 nan 8.380 nan 0.000 0.445 170 L N 4.084 125.240 121.223 -0.112 0.000 2.660 170 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 170 L C -1.255 175.547 176.870 -0.114 0.000 1.194 170 L CA -0.439 54.339 54.840 -0.105 0.000 0.945 170 L CB 0.319 42.229 42.059 -0.247 0.000 1.212 170 L HN 0.102 nan 8.230 nan 0.000 0.490 171 P HA -0.178 nan 4.420 nan 0.000 0.216 171 P C 0.957 178.324 177.300 0.112 0.000 1.153 171 P CA 1.542 64.694 63.100 0.086 0.000 0.848 171 P CB -0.331 31.469 31.700 0.165 0.000 0.787 172 W N 0.365 121.688 121.300 0.038 0.000 3.434 172 W HA 0.436 5.096 4.660 -0.000 0.000 0.297 172 W C -0.894 175.659 176.519 0.058 0.000 1.295 172 W CA -0.276 57.095 57.345 0.043 0.000 1.731 172 W CB -0.856 28.633 29.460 0.049 0.000 1.070 172 W HN -0.312 nan 8.180 nan 0.000 0.726 173 V N 1.603 121.322 119.914 -0.326 0.000 3.114 173 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 173 V C -0.357 175.614 176.094 -0.205 0.000 1.168 173 V CA -1.185 60.904 62.300 -0.351 0.000 1.015 173 V CB 1.736 33.194 31.823 -0.608 0.000 1.050 173 V HN -0.108 nan 8.190 nan 0.000 0.433 174 V N -1.000 118.828 119.914 -0.144 0.000 2.482 174 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 174 V C -0.212 175.823 176.094 -0.098 0.000 1.026 174 V CA -0.338 61.899 62.300 -0.104 0.000 0.856 174 V CB 1.150 32.939 31.823 -0.056 0.000 1.001 174 V HN 0.875 nan 8.190 nan 0.000 0.424 175 T N 4.659 119.142 114.554 -0.118 0.000 2.868 175 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 175 T C -0.788 173.874 174.700 -0.062 0.000 1.028 175 T CA 0.034 62.072 62.100 -0.103 0.000 1.059 175 T CB 0.981 69.768 68.868 -0.135 0.000 0.991 175 T HN 1.110 nan 8.240 nan 0.000 0.531 176 L N 2.529 123.724 121.223 -0.048 0.000 2.672 176 L HA 0.695 5.035 4.340 -0.000 0.000 0.256 176 L C -0.684 176.169 176.870 -0.027 0.000 0.946 176 L CA -0.445 54.377 54.840 -0.030 0.000 0.889 176 L CB 1.054 43.104 42.059 -0.016 0.000 1.441 176 L HN 0.784 nan 8.230 nan 0.000 0.418 177 A N 5.371 128.178 122.820 -0.022 0.000 2.406 177 A HA 0.591 4.911 4.320 -0.000 0.000 0.243 177 A C -1.830 175.750 177.584 -0.007 0.000 1.082 177 A CA -0.364 51.661 52.037 -0.020 0.000 0.786 177 A CB -0.426 18.564 19.000 -0.017 0.000 1.029 177 A HN 0.742 nan 8.150 nan 0.000 0.495 178 P HA -0.202 nan 4.420 nan 0.000 0.215 178 P C 0.542 177.859 177.300 0.028 0.000 1.157 178 P CA 1.784 64.893 63.100 0.015 0.000 0.874 178 P CB 0.067 31.776 31.700 0.016 0.000 0.790 179 E N -0.264 119.949 120.200 0.021 0.000 2.347 179 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 179 E C 2.255 178.874 176.600 0.031 0.000 1.008 179 E CA 0.974 57.391 56.400 0.029 0.000 0.852 179 E CB -1.381 28.330 29.700 0.018 0.000 0.783 179 E HN 0.296 nan 8.360 nan 0.000 0.505 180 G N 0.966 109.777 108.800 0.019 0.000 2.586 180 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 180 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 180 G C 0.426 175.344 174.900 0.030 0.000 1.128 180 G CA -0.189 44.923 45.100 0.019 0.000 0.774 180 G HN 0.196 nan 8.290 nan 0.000 0.543 181 L N 2.067 123.309 121.223 0.032 0.000 2.745 181 L HA 0.036 4.376 4.340 -0.000 0.000 0.273 181 L C -0.095 176.811 176.870 0.059 0.000 1.156 181 L CA -0.187 54.671 54.840 0.030 0.000 0.982 181 L CB -0.471 41.604 42.059 0.027 0.000 1.295 181 L HN 0.393 nan 8.230 nan 0.000 0.483 182 N N 1.092 119.831 118.700 0.065 0.000 2.258 182 N HA 0.313 5.053 4.740 -0.000 0.000 0.299 182 N C 0.550 176.127 175.510 0.111 0.000 1.047 182 N CA -0.966 52.146 53.050 0.103 0.000 0.814 182 N CB 1.694 40.248 38.487 0.113 0.000 1.413 182 N HN 0.133 nan 8.380 nan 0.000 0.478 183 V N -0.722 119.270 119.914 0.130 0.000 2.688 183 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 183 V C 1.604 177.784 176.094 0.143 0.000 1.084 183 V CA 1.233 63.604 62.300 0.119 0.000 1.103 183 V CB -1.337 30.558 31.823 0.119 0.000 0.688 183 V HN 0.737 nan 8.190 nan 0.000 0.480 184 Y N 2.434 122.758 120.300 0.040 0.000 2.084 184 Y HA -0.078 4.472 4.550 0.000 0.000 0.279 184 Y C 2.302 178.217 175.900 0.025 0.000 1.119 184 Y CA 2.229 60.346 58.100 0.030 0.000 1.101 184 Y CB -0.745 37.722 38.460 0.011 0.000 0.989 184 Y HN 0.277 nan 8.280 nan 0.000 0.484 185 D N 0.322 120.716 120.400 -0.010 0.000 2.190 185 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 185 D C 2.299 178.542 176.300 -0.096 0.000 0.992 185 D CA 1.467 55.401 54.000 -0.111 0.000 0.854 185 D CB -0.274 40.534 40.800 0.013 0.000 0.936 185 D HN 0.313 nan 8.370 nan 0.000 0.462 186 I N 0.454 121.003 120.570 -0.036 0.000 2.058 186 I HA -0.187 3.983 4.170 -0.000 0.000 0.235 186 I C 1.791 177.885 176.117 -0.039 0.000 1.053 186 I CA 0.985 62.270 61.300 -0.025 0.000 1.313 186 I CB -1.056 36.943 38.000 -0.001 0.000 1.039 186 I HN -0.083 nan 8.210 nan 0.000 0.396 187 V N 1.727 121.619 119.914 -0.037 0.000 3.513 187 V HA -0.004 4.116 4.120 -0.000 0.000 0.311 187 V C 1.885 177.918 176.094 -0.101 0.000 1.218 187 V CA 0.481 62.762 62.300 -0.033 0.000 1.266 187 V CB -1.258 30.574 31.823 0.015 0.000 1.074 187 V HN 0.401 nan 8.190 nan 0.000 0.421 188 R N 0.756 121.159 120.500 -0.161 0.000 2.446 188 R HA 0.114 4.454 4.340 -0.000 0.000 0.254 188 R C 0.847 177.078 176.300 -0.116 0.000 0.918 188 R CA 0.751 56.710 56.100 -0.236 0.000 1.069 188 R CB 0.670 30.688 30.300 -0.471 0.000 1.194 188 R HN 0.609 nan 8.270 nan 0.000 0.534 189 T N -3.445 111.072 114.554 -0.062 0.000 2.910 189 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 189 T C 0.518 175.226 174.700 0.014 0.000 1.050 189 T CA -0.841 61.253 62.100 -0.010 0.000 1.011 189 T CB 1.933 70.804 68.868 0.005 0.000 1.195 189 T HN 0.040 nan 8.240 nan 0.000 0.540 190 E N -0.305 119.921 120.200 0.044 0.000 2.166 190 E HA 0.169 4.519 4.350 -0.000 0.000 0.192 190 E C 0.619 177.252 176.600 0.054 0.000 0.967 190 E CA 0.223 56.652 56.400 0.048 0.000 0.840 190 E CB 0.422 30.158 29.700 0.059 0.000 0.795 190 E HN 0.354 nan 8.360 nan 0.000 0.470 191 R N 0.819 121.364 120.500 0.074 0.000 2.670 191 R HA 0.508 4.848 4.340 -0.000 0.000 0.289 191 R C -1.258 175.084 176.300 0.070 0.000 0.965 191 R CA -0.551 55.595 56.100 0.078 0.000 0.899 191 R CB 1.956 32.322 30.300 0.110 0.000 1.173 191 R HN -0.010 nan 8.270 nan 0.000 0.456 192 L N 3.444 124.704 121.223 0.062 0.000 2.349 192 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 192 L C -1.488 175.432 176.870 0.083 0.000 0.996 192 L CA -0.805 54.070 54.840 0.059 0.000 0.825 192 L CB 1.768 43.847 42.059 0.033 0.000 1.243 192 L HN 0.344 nan 8.230 nan 0.000 0.412 193 V N 6.312 126.294 119.914 0.114 0.000 2.524 193 V HA 0.493 4.613 4.120 -0.000 0.000 0.297 193 V C -0.280 175.929 176.094 0.191 0.000 1.035 193 V CA -0.407 61.992 62.300 0.165 0.000 0.867 193 V CB 1.815 33.773 31.823 0.226 0.000 1.004 193 V HN 0.866 nan 8.190 nan 0.000 0.426 194 M N 1.703 121.415 119.600 0.186 0.000 2.550 194 M HA 0.743 5.223 4.480 -0.000 0.000 0.292 194 M C -0.897 175.518 176.300 0.193 0.000 1.221 194 M CA -0.716 54.689 55.300 0.176 0.000 0.873 194 M CB 2.021 34.703 32.600 0.136 0.000 1.727 194 M HN 0.460 nan 8.290 nan 0.000 0.459 195 D N 1.750 122.225 120.400 0.124 0.000 2.488 195 D HA 0.098 4.738 4.640 -0.000 0.000 0.238 195 D C 0.764 177.144 176.300 0.133 0.000 1.138 195 D CA 0.219 54.255 54.000 0.060 0.000 0.873 195 D CB 0.874 41.608 40.800 -0.110 0.000 1.183 195 D HN 0.788 nan 8.370 nan 0.000 0.458 196 L N 2.669 123.968 121.223 0.127 0.000 2.043 196 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 196 L C 2.049 179.040 176.870 0.201 0.000 1.075 196 L CA 1.407 56.340 54.840 0.155 0.000 0.752 196 L CB -0.381 41.735 42.059 0.094 0.000 0.891 196 L HN 0.573 nan 8.230 nan 0.000 0.432 197 D N 0.134 120.603 120.400 0.114 0.000 2.144 197 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 197 D C 2.083 178.452 176.300 0.116 0.000 0.984 197 D CA 1.396 55.453 54.000 0.094 0.000 0.834 197 D CB 0.300 41.117 40.800 0.029 0.000 0.955 197 D HN 0.312 nan 8.370 nan 0.000 0.465 198 A N -0.542 122.346 122.820 0.114 0.000 2.015 198 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 198 A C 2.023 179.733 177.584 0.211 0.000 1.163 198 A CA 0.748 52.855 52.037 0.118 0.000 0.646 198 A CB -1.161 17.885 19.000 0.076 0.000 0.806 198 A HN 0.439 nan 8.150 nan 0.000 0.448 199 W N 0.748 122.105 121.300 0.095 0.000 2.595 199 W HA -0.008 4.652 4.660 0.000 0.000 0.257 199 W C 1.983 178.622 176.519 0.201 0.000 1.267 199 W CA 1.265 58.717 57.345 0.179 0.000 1.300 199 W CB 0.203 29.745 29.460 0.137 0.000 1.120 199 W HN 0.566 nan 8.180 nan 0.000 0.618 200 E N -0.487 119.876 120.200 0.272 0.000 2.028 200 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 200 E C 2.115 178.729 176.600 0.023 0.000 0.984 200 E CA 1.531 58.014 56.400 0.138 0.000 0.800 200 E CB -0.574 29.203 29.700 0.127 0.000 0.758 200 E HN 0.038 nan 8.360 nan 0.000 0.448 201 V N 0.644 120.585 119.914 0.044 0.000 2.594 201 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 201 V C 1.900 177.987 176.094 -0.012 0.000 1.069 201 V CA 1.793 64.098 62.300 0.009 0.000 1.082 201 V CB -0.639 31.201 31.823 0.027 0.000 0.680 201 V HN 0.473 nan 8.190 nan 0.000 0.469 202 F N 0.763 120.613 119.950 -0.166 0.000 2.186 202 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 202 F C 2.321 177.920 175.800 -0.335 0.000 1.090 202 F CA 1.811 59.655 58.000 -0.260 0.000 1.307 202 F CB -0.386 38.388 39.000 -0.376 0.000 1.019 202 F HN 0.177 nan 8.300 nan 0.000 0.489 203 Q N 0.503 119.944 119.800 -0.598 0.000 2.291 203 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 203 Q C 1.983 177.747 176.000 -0.393 0.000 0.970 203 Q CA 0.992 56.416 55.803 -0.632 0.000 0.876 203 Q CB -0.778 27.721 28.738 -0.398 0.000 0.935 203 Q HN 0.529 nan 8.270 nan 0.000 0.455 204 N N 1.508 120.051 118.700 -0.262 0.000 2.080 204 N HA -0.134 4.606 4.740 -0.000 0.000 0.189 204 N C 1.630 177.027 175.510 -0.189 0.000 1.036 204 N CA 1.117 54.064 53.050 -0.171 0.000 0.846 204 N CB 0.091 38.519 38.487 -0.099 0.000 1.015 204 N HN 0.186 nan 8.380 nan 0.000 0.423 205 R N 0.017 120.392 120.500 -0.207 0.000 2.081 205 R HA 0.065 4.405 4.340 -0.000 0.000 0.235 205 R C 0.462 176.609 176.300 -0.256 0.000 1.131 205 R CA 1.229 57.219 56.100 -0.183 0.000 0.960 205 R CB -0.147 30.078 30.300 -0.124 0.000 0.856 205 R HN 0.415 nan 8.270 nan 0.000 0.436 206 I N -3.347 116.954 120.570 -0.447 0.000 2.627 206 I HA 0.582 4.752 4.170 -0.000 0.000 0.288 206 I C -0.576 175.140 176.117 -0.669 0.000 1.202 206 I CA -1.063 59.953 61.300 -0.473 0.000 1.050 206 I CB 2.366 40.114 38.000 -0.421 0.000 1.264 206 I HN -0.026 nan 8.210 nan 0.000 0.429 207 G N 0.000 108.545 108.800 -0.424 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.869 45.100 -0.384 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925