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 3d5b_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 -0.058 0.000 1.140 6 M CA 0.000 55.335 55.300 0.058 0.000 0.988 6 M CB 0.000 32.704 32.600 0.174 0.000 1.302 7 Y N 1.079 121.425 120.300 0.078 0.000 2.698 7 Y HA 0.273 4.823 4.550 -0.000 0.000 0.185 7 Y C 0.150 176.091 175.900 0.070 0.000 1.078 7 Y CA 0.259 58.410 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 2.912 122.870 119.800 0.262 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 0.615 56.491 55.803 0.122 0.000 1.174 8 Q CB -1.283 27.505 28.738 0.083 0.000 1.205 8 Q HN 0.389 nan 8.270 nan 0.000 0.535 9 I N -0.111 120.465 120.570 0.010 0.000 2.530 9 I HA 0.641 4.811 4.170 -0.000 0.000 0.297 9 I C -2.757 173.321 176.117 -0.066 0.000 1.011 9 I CA -3.032 58.245 61.300 -0.038 0.000 1.107 9 I CB 1.968 39.900 38.000 -0.114 0.000 1.285 9 I HN 0.508 nan 8.210 nan 0.000 0.436 10 P HA 0.191 nan 4.420 nan 0.000 0.277 10 P C -0.458 176.801 177.300 -0.068 0.000 1.354 10 P CA -0.043 63.028 63.100 -0.049 0.000 0.891 10 P CB 1.024 32.705 31.700 -0.032 0.000 1.058 11 V N 5.829 125.697 119.914 -0.076 0.000 2.465 11 V HA 0.183 4.303 4.120 -0.000 0.000 0.279 11 V C 0.593 176.670 176.094 -0.029 0.000 1.045 11 V CA -0.493 61.764 62.300 -0.072 0.000 0.938 11 V CB 1.362 33.130 31.823 -0.092 0.000 0.986 11 V HN 0.403 nan 8.190 nan 0.000 0.467 12 L N 5.366 126.590 121.223 0.002 0.000 2.317 12 L HA 0.793 5.133 4.340 -0.000 0.000 0.281 12 L C -0.015 176.891 176.870 0.060 0.000 1.024 12 L CA 0.844 55.695 54.840 0.017 0.000 0.810 12 L CB 1.750 43.812 42.059 0.005 0.000 1.240 12 L HN 0.765 nan 8.230 nan 0.000 0.427 13 S N 3.579 119.307 115.700 0.047 0.000 2.671 13 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 13 S C -2.385 172.248 174.600 0.056 0.000 1.165 13 S CA -0.574 57.667 58.200 0.069 0.000 0.822 13 S CB 1.679 64.909 63.200 0.050 0.000 1.150 13 S HN 0.482 nan 8.310 nan 0.000 0.479 14 P HA -0.005 nan 4.420 nan 0.000 0.228 14 P C 0.795 178.112 177.300 0.029 0.000 1.151 14 P CA 0.744 63.875 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 -2.100 113.615 115.700 0.026 0.000 2.597 15 S HA 0.519 4.989 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 0.055 58.264 58.200 0.015 0.000 0.933 15 S CB -0.619 62.591 63.200 0.017 0.000 0.788 15 S HN 0.330 nan 8.310 nan 0.000 0.488 16 G N 1.460 110.262 108.800 0.003 0.000 2.422 16 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.607 16 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.607 16 G C -0.927 173.965 174.900 -0.012 0.000 1.270 16 G CA -1.199 43.896 45.100 -0.009 0.000 0.992 16 G HN 0.313 nan 8.290 nan 0.000 0.499 17 R N 0.813 121.301 120.500 -0.021 0.000 4.071 17 R HA 0.217 4.557 4.340 -0.000 0.000 0.220 17 R C 0.924 177.211 176.300 -0.021 0.000 1.614 17 R CA -0.310 55.776 56.100 -0.025 0.000 1.505 17 R CB -0.014 30.266 30.300 -0.034 0.000 1.384 17 R HN 0.569 nan 8.270 nan 0.000 0.758 18 R N 0.362 120.852 120.500 -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 -0.076 56.015 56.100 -0.016 0.000 0.946 18 R CB 0.595 30.889 30.300 -0.011 0.000 0.991 18 R HN 0.213 nan 8.270 nan 0.000 0.448 19 E N 4.641 124.827 120.200 -0.023 0.000 1.963 19 E HA 0.114 4.464 4.350 -0.000 0.000 0.274 19 E C 0.031 176.616 176.600 -0.026 0.000 1.061 19 E CA -0.332 56.051 56.400 -0.029 0.000 0.847 19 E CB 0.789 30.478 29.700 -0.018 0.000 1.083 19 E HN 0.482 nan 8.360 nan 0.000 0.402 20 L N 1.205 122.399 121.223 -0.049 0.000 2.553 20 L HA 0.425 4.765 4.340 -0.000 0.000 0.185 20 L C 0.619 177.480 176.870 -0.014 0.000 1.137 20 L CA -0.334 54.482 54.840 -0.041 0.000 0.919 20 L CB 0.163 42.172 42.059 -0.084 0.000 1.560 20 L HN 0.445 nan 8.230 nan 0.000 0.515 21 A N -1.147 121.684 122.820 0.017 0.000 2.430 21 A HA 0.854 5.174 4.320 -0.000 0.000 0.300 21 A C -0.765 176.903 177.584 0.141 0.000 1.124 21 A CA -0.001 52.097 52.037 0.101 0.000 0.766 21 A CB 1.638 20.724 19.000 0.142 0.000 1.328 21 A HN 0.721 nan 8.150 nan 0.000 0.424 22 A N -0.846 122.115 122.820 0.234 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 0.150 0.000 1.271 22 A CA 0.435 52.641 52.037 0.280 0.000 0.839 22 A CB 1.079 20.249 19.000 0.283 0.000 1.381 22 A HN 0.751 nan 8.150 nan 0.000 0.468 23 D N -2.315 118.090 120.400 0.008 0.000 2.410 23 D HA 0.187 4.827 4.640 -0.000 0.000 0.275 23 D C -0.403 175.724 176.300 -0.287 0.000 1.152 23 D CA -0.063 53.825 54.000 -0.187 0.000 0.825 23 D CB -0.036 40.758 40.800 -0.010 0.000 1.312 23 D HN 0.277 nan 8.370 nan 0.000 0.532 24 L N 2.248 123.382 121.223 -0.149 0.000 2.573 24 L HA 0.152 4.492 4.340 -0.000 0.000 0.290 24 L C -1.632 175.139 176.870 -0.165 0.000 1.247 24 L CA -0.209 54.579 54.840 -0.086 0.000 0.876 24 L CB -0.504 41.587 42.059 0.054 0.000 1.123 24 L HN 0.023 nan 8.230 nan 0.000 0.505 25 P HA 0.116 nan 4.420 nan 0.000 0.285 25 P C -0.307 176.979 177.300 -0.022 0.000 1.282 25 P CA 0.178 63.247 63.100 -0.051 0.000 0.778 25 P CB 0.571 32.264 31.700 -0.012 0.000 1.222 26 A N -1.716 121.114 122.820 0.016 0.000 1.917 26 A HA 0.096 4.416 4.320 -0.000 0.000 0.200 26 A C 0.357 177.966 177.584 0.043 0.000 1.671 26 A CA 0.124 52.185 52.037 0.039 0.000 1.034 26 A CB -0.483 18.555 19.000 0.064 0.000 1.057 26 A HN 0.412 nan 8.150 nan 0.000 0.507 27 E N 2.040 122.265 120.200 0.042 0.000 2.271 27 E HA 0.088 4.438 4.350 -0.000 0.000 0.255 27 E C -0.395 176.233 176.600 0.046 0.000 1.177 27 E CA 0.267 56.693 56.400 0.043 0.000 0.946 27 E CB -0.237 29.487 29.700 0.040 0.000 1.009 27 E HN 0.657 nan 8.360 nan 0.000 0.451 28 I N 0.653 121.252 120.570 0.049 0.000 2.291 28 I HA 0.223 4.393 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 -0.618 60.716 61.300 0.056 0.000 1.269 28 I CB 0.469 38.502 38.000 0.056 0.000 1.418 28 I HN -0.034 nan 8.210 nan 0.000 0.485 29 N N 8.700 127.446 118.700 0.075 0.000 2.469 29 N HA 0.283 5.023 4.740 -0.000 0.000 0.239 29 N C -1.740 173.845 175.510 0.126 0.000 1.053 29 N CA -2.165 50.943 53.050 0.097 0.000 0.937 29 N CB 1.236 39.786 38.487 0.104 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 1.058 178.482 177.300 0.208 0.000 1.163 30 P CA 1.453 64.635 63.100 0.138 0.000 0.894 30 P CB 0.050 31.810 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 1.974 177.493 175.328 0.320 0.000 1.089 31 H CA 2.074 58.261 56.048 0.231 0.000 1.244 31 H CB -1.119 28.736 29.762 0.155 0.000 1.355 31 H HN -0.050 nan 8.280 nan 0.000 0.485 32 L N -0.645 120.690 121.223 0.188 0.000 1.978 32 L HA -0.222 4.118 4.340 -0.000 0.000 0.218 32 L C 2.423 179.321 176.870 0.048 0.000 1.075 32 L CA 1.886 56.775 54.840 0.082 0.000 0.767 32 L CB -0.574 41.556 42.059 0.118 0.000 0.890 32 L HN 0.426 nan 8.230 nan 0.000 0.434 33 L N -0.462 120.823 121.223 0.104 0.000 2.051 33 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 33 L C 2.169 179.121 176.870 0.136 0.000 1.076 33 L CA 2.443 57.348 54.840 0.109 0.000 0.758 33 L CB -0.936 41.197 42.059 0.125 0.000 0.890 33 L HN 0.657 nan 8.230 nan 0.000 0.433 34 W N 0.752 122.037 121.300 -0.026 0.000 2.332 34 W HA -0.222 4.438 4.660 -0.000 0.000 0.321 34 W C 2.421 178.926 176.519 -0.024 0.000 1.219 34 W CA 2.140 59.472 57.345 -0.021 0.000 1.277 34 W CB -0.555 28.876 29.460 -0.048 0.000 1.161 34 W HN 0.235 nan 8.180 nan 0.000 0.476 35 E N -0.172 119.790 120.200 -0.396 0.000 2.108 35 E HA -0.328 4.022 4.350 -0.000 0.000 0.203 35 E C 2.010 178.439 176.600 -0.285 0.000 1.022 35 E CA 2.728 58.774 56.400 -0.591 0.000 0.823 35 E CB -0.626 28.878 29.700 -0.327 0.000 0.744 35 E HN 0.265 nan 8.360 nan 0.000 0.456 36 V N 0.660 120.502 119.914 -0.121 0.000 2.255 36 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 36 V C 2.429 178.576 176.094 0.089 0.000 1.051 36 V CA 1.715 64.020 62.300 0.009 0.000 1.018 36 V CB -0.738 31.096 31.823 0.018 0.000 0.641 36 V HN 0.133 nan 8.190 nan 0.000 0.445 37 V N 0.594 120.528 119.914 0.033 0.000 2.282 37 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 37 V C 2.618 178.687 176.094 -0.043 0.000 1.057 37 V CA 2.723 65.065 62.300 0.070 0.000 1.032 37 V CB -0.965 30.946 31.823 0.147 0.000 0.645 37 V HN 0.585 nan 8.190 nan 0.000 0.447 38 R N -0.818 119.559 120.500 -0.204 0.000 2.094 38 R HA -0.286 4.054 4.340 -0.000 0.000 0.239 38 R C 2.186 178.431 176.300 -0.092 0.000 1.137 38 R CA 2.567 58.534 56.100 -0.222 0.000 0.943 38 R CB -0.694 29.310 30.300 -0.493 0.000 0.850 38 R HN 0.603 nan 8.270 nan 0.000 0.433 39 W N 1.880 123.052 121.300 -0.213 0.000 2.308 39 W HA -0.284 4.376 4.660 -0.000 0.000 0.301 39 W C 1.945 178.285 176.519 -0.298 0.000 1.220 39 W CA 2.237 59.398 57.345 -0.308 0.000 1.240 39 W CB -0.200 29.071 29.460 -0.314 0.000 1.142 39 W HN 0.305 nan 8.180 nan 0.000 0.521 40 Q N -0.162 119.480 119.800 -0.263 0.000 1.990 40 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 40 Q C 2.289 178.008 176.000 -0.468 0.000 0.980 40 Q CA 1.933 57.458 55.803 -0.464 0.000 0.832 40 Q CB -0.871 27.747 28.738 -0.199 0.000 0.897 40 Q HN 0.346 nan 8.270 nan 0.000 0.427 41 L N 0.296 121.293 121.223 -0.377 0.000 2.642 41 L HA -0.123 4.217 4.340 -0.000 0.000 0.236 41 L C 2.007 178.710 176.870 -0.280 0.000 1.169 41 L CA 0.360 54.988 54.840 -0.353 0.000 0.851 41 L CB -0.385 41.495 42.059 -0.298 0.000 0.968 41 L HN 0.222 nan 8.230 nan 0.000 0.453 42 A N 1.014 123.653 122.820 -0.302 0.000 1.920 42 A HA -0.072 4.248 4.320 -0.000 0.000 0.209 42 A C 2.300 179.721 177.584 -0.272 0.000 1.229 42 A CA 0.617 52.525 52.037 -0.216 0.000 0.671 42 A CB -0.084 18.854 19.000 -0.103 0.000 0.886 42 A HN 0.410 nan 8.150 nan 0.000 0.461 43 K N 0.816 120.909 120.400 -0.512 0.000 2.211 43 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 43 K C 1.828 178.242 176.600 -0.310 0.000 1.050 43 K CA 1.289 57.290 56.287 -0.477 0.000 0.945 43 K CB -0.289 31.737 32.500 -0.790 0.000 0.732 43 K HN 0.536 nan 8.250 nan 0.000 0.451 44 R N 1.239 121.553 120.500 -0.309 0.000 2.119 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 44 R C 0.479 176.686 176.300 -0.155 0.000 1.088 44 R CA -0.005 55.962 56.100 -0.222 0.000 0.984 44 R CB -0.491 29.667 30.300 -0.238 0.000 0.884 44 R HN -0.005 nan 8.270 nan 0.000 0.447 45 R N 2.534 122.938 120.500 -0.159 0.000 2.638 45 R HA -0.014 4.326 4.340 -0.000 0.000 0.351 45 R C -0.235 176.060 176.300 -0.008 0.000 0.871 45 R CA 0.280 56.301 56.100 -0.130 0.000 1.091 45 R CB 0.112 30.273 30.300 -0.232 0.000 0.900 45 R HN 0.194 nan 8.270 nan 0.000 0.405 46 R N 1.972 122.464 120.500 -0.012 0.000 2.254 46 R HA 0.152 4.492 4.340 -0.000 0.000 0.318 46 R C -0.076 176.281 176.300 0.095 0.000 1.031 46 R CA -0.294 55.827 56.100 0.036 0.000 0.905 46 R CB 1.185 31.482 30.300 -0.005 0.000 1.050 46 R HN 0.677 nan 8.270 nan 0.000 0.456 47 G N 1.501 110.392 108.800 0.152 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 0.079 0.000 1.175 47 G CA -0.102 45.101 45.100 0.172 0.000 1.001 47 G HN 0.673 nan 8.290 nan 0.000 0.437 48 T N 0.674 115.272 114.554 0.074 0.000 3.046 48 T HA 0.423 4.773 4.350 -0.000 0.000 0.270 48 T C 1.284 176.006 174.700 0.037 0.000 0.920 48 T CA 0.746 62.869 62.100 0.038 0.000 0.874 48 T CB -0.173 68.708 68.868 0.021 0.000 1.214 48 T HN 0.795 nan 8.240 nan 0.000 0.536 49 A N 1.659 124.512 122.820 0.056 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 0.041 0.000 1.101 49 A CA 0.011 52.078 52.037 0.049 0.000 0.772 49 A CB -0.068 18.972 19.000 0.067 0.000 1.043 49 A HN 0.398 nan 8.150 nan 0.000 0.501 50 S N 1.703 117.419 115.700 0.027 0.000 2.536 50 S HA 0.802 5.272 4.470 -0.000 0.000 0.287 50 S C -0.539 174.071 174.600 0.017 0.000 1.101 50 S CA 0.069 58.281 58.200 0.020 0.000 0.950 50 S CB 1.426 64.632 63.200 0.010 0.000 1.056 50 S HN 1.332 nan 8.310 nan 0.000 0.481 51 T N 1.531 116.094 114.554 0.017 0.000 3.078 51 T HA 0.427 4.777 4.350 -0.000 0.000 0.328 51 T C -1.024 173.677 174.700 0.001 0.000 0.987 51 T CA -0.912 61.195 62.100 0.012 0.000 1.049 51 T CB 0.444 69.327 68.868 0.026 0.000 1.011 51 T HN 0.629 nan 8.240 nan 0.000 0.463 52 K N 2.691 123.082 120.400 -0.015 0.000 2.405 52 K HA 0.147 4.467 4.320 -0.000 0.000 0.276 52 K C 1.147 177.728 176.600 -0.031 0.000 1.099 52 K CA -0.010 56.260 56.287 -0.028 0.000 1.120 52 K CB 0.332 32.803 32.500 -0.049 0.000 0.877 52 K HN 0.717 nan 8.250 nan 0.000 0.472 53 T N 1.125 115.663 114.554 -0.027 0.000 2.667 53 T HA -0.038 4.312 4.350 -0.000 0.000 0.305 53 T C 1.516 176.190 174.700 -0.044 0.000 1.022 53 T CA -0.191 61.887 62.100 -0.037 0.000 0.995 53 T CB 0.710 69.555 68.868 -0.038 0.000 1.026 53 T HN 0.741 nan 8.240 nan 0.000 0.527 54 R N 0.141 120.611 120.500 -0.049 0.000 2.226 54 R HA -0.106 4.234 4.340 -0.000 0.000 0.246 54 R C 2.032 178.314 176.300 -0.030 0.000 1.161 54 R CA 1.926 58.007 56.100 -0.031 0.000 0.997 54 R CB -1.034 29.243 30.300 -0.037 0.000 0.870 54 R HN 0.795 nan 8.270 nan 0.000 0.465 55 G N 0.564 109.342 108.800 -0.037 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 0.073 174.948 174.900 -0.043 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 0.134 120.305 120.200 -0.048 0.000 2.148 56 E HA 0.433 4.783 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 -0.166 56.198 56.400 -0.060 0.000 1.368 56 E CB 0.949 30.620 29.700 -0.048 0.000 1.229 56 E HN 0.139 nan 8.360 nan 0.000 0.494 57 V N 0.328 120.169 119.914 -0.121 0.000 2.760 57 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 57 V C 0.902 176.848 176.094 -0.247 0.000 1.077 57 V CA -0.320 61.843 62.300 -0.228 0.000 0.910 57 V CB 1.769 33.426 31.823 -0.276 0.000 1.008 57 V HN 0.429 nan 8.190 nan 0.000 0.424 58 A N 5.581 128.211 122.820 -0.318 0.000 1.986 58 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 58 A C 0.862 178.387 177.584 -0.099 0.000 1.171 58 A CA 1.124 53.042 52.037 -0.198 0.000 0.640 58 A CB -0.853 18.039 19.000 -0.180 0.000 0.811 58 A HN 0.892 nan 8.150 nan 0.000 0.451 59 Y N 0.325 120.585 120.300 -0.066 0.000 2.861 59 Y HA 0.084 4.634 4.550 -0.000 0.000 0.344 59 Y C 1.566 177.414 175.900 -0.087 0.000 1.272 59 Y CA 0.059 58.104 58.100 -0.091 0.000 1.502 59 Y CB 0.256 38.640 38.460 -0.126 0.000 1.333 59 Y HN 0.269 nan 8.280 nan 0.000 0.634 60 S N 0.622 116.373 115.700 0.084 0.000 2.632 60 S HA 0.239 4.709 4.470 -0.000 0.000 0.254 60 S C 1.176 175.767 174.600 -0.015 0.000 1.291 60 S CA -0.005 58.199 58.200 0.007 0.000 0.974 60 S CB 0.252 63.435 63.200 -0.027 0.000 1.016 60 S HN 0.894 nan 8.310 nan 0.000 0.579 61 G N -0.120 108.661 108.800 -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 0.309 175.177 174.900 -0.053 0.000 1.014 61 G CA -0.371 44.706 45.100 -0.039 0.000 0.833 61 G HN 0.652 nan 8.290 nan 0.000 0.514 62 R N 0.934 121.395 120.500 -0.064 0.000 2.679 62 R HA 0.351 4.691 4.340 -0.000 0.000 0.269 62 R C -0.128 176.113 176.300 -0.099 0.000 1.076 62 R CA -0.366 55.694 56.100 -0.066 0.000 1.160 62 R CB 0.509 30.773 30.300 -0.059 0.000 1.054 62 R HN 0.012 nan 8.270 nan 0.000 0.507 63 K N 2.932 123.284 120.400 -0.080 0.000 2.234 63 K HA 0.045 4.365 4.320 -0.000 0.000 0.282 63 K C 0.996 177.516 176.600 -0.133 0.000 1.039 63 K CA -0.439 55.787 56.287 -0.102 0.000 0.928 63 K CB 0.996 33.466 32.500 -0.050 0.000 1.039 63 K HN 0.516 nan 8.250 nan 0.000 0.470 64 I N 4.492 124.903 120.570 -0.265 0.000 2.193 64 I HA -0.020 4.150 4.170 -0.000 0.000 0.240 64 I C -0.179 175.840 176.117 -0.163 0.000 1.084 64 I CA 1.042 62.124 61.300 -0.363 0.000 1.365 64 I CB 0.212 37.766 38.000 -0.743 0.000 1.064 64 I HN 0.535 nan 8.210 nan 0.000 0.410 65 W N 0.518 121.846 121.300 0.047 0.000 2.781 65 W HA 0.423 5.083 4.660 -0.000 0.000 0.345 65 W C -1.620 174.908 176.519 0.015 0.000 1.085 65 W CA -2.201 55.164 57.345 0.034 0.000 1.198 65 W CB -0.826 28.663 29.460 0.048 0.000 1.423 65 W HN -0.125 nan 8.180 nan 0.000 0.532 66 P HA -0.201 nan 4.420 nan 0.000 0.231 66 P C 0.532 177.881 177.300 0.082 0.000 1.158 66 P CA 1.091 64.260 63.100 0.115 0.000 0.763 66 P CB 0.078 31.830 31.700 0.086 0.000 0.805 67 Q N 0.450 120.335 119.800 0.143 0.000 2.451 67 Q HA -0.225 4.115 4.340 -0.000 0.000 0.305 67 Q C -0.927 175.052 176.000 -0.035 0.000 1.345 67 Q CA 1.083 56.934 55.803 0.080 0.000 0.854 67 Q CB -2.593 26.173 28.738 0.047 0.000 1.162 67 Q HN 0.511 nan 8.270 nan 0.000 0.440 68 K N -1.388 118.962 120.400 -0.083 0.000 2.592 68 K HA 0.355 4.675 4.320 -0.000 0.000 0.259 68 K C -0.930 175.504 176.600 -0.278 0.000 0.937 68 K CA -0.629 55.471 56.287 -0.312 0.000 0.874 68 K CB 0.356 32.597 32.500 -0.431 0.000 1.339 68 K HN 0.368 nan 8.250 nan 0.000 0.425 69 H N 0.023 119.094 119.070 0.002 0.000 2.636 69 H HA -0.231 4.325 4.556 -0.000 0.000 0.312 69 H C 0.682 175.993 175.328 -0.027 0.000 1.106 69 H CA 1.238 57.279 56.048 -0.012 0.000 1.139 69 H CB -1.215 28.543 29.762 -0.006 0.000 1.423 69 H HN 0.870 nan 8.280 nan 0.000 0.407 70 T N -2.301 112.258 114.554 0.008 0.000 3.034 70 T HA 0.301 4.651 4.350 -0.000 0.000 0.248 70 T C 2.069 176.701 174.700 -0.114 0.000 1.040 70 T CA 1.226 63.289 62.100 -0.061 0.000 1.107 70 T CB 0.127 68.935 68.868 -0.101 0.000 0.932 70 T HN 0.973 nan 8.240 nan 0.000 0.474 71 G N 1.478 110.224 108.800 -0.090 0.000 2.225 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 71 G C 0.399 175.202 174.900 -0.161 0.000 0.988 71 G CA 0.274 45.314 45.100 -0.099 0.000 0.625 71 G HN 0.590 nan 8.290 nan 0.000 0.527 72 R N 0.535 120.871 120.500 -0.273 0.000 2.580 72 R HA 0.779 5.119 4.340 -0.000 0.000 0.267 72 R C 1.744 177.948 176.300 -0.161 0.000 1.125 72 R CA 0.382 56.222 56.100 -0.433 0.000 1.188 72 R CB 0.186 29.758 30.300 -1.213 0.000 1.155 72 R HN 0.452 nan 8.270 nan 0.000 0.586 73 A N 1.147 123.970 122.820 0.005 0.000 2.603 73 A HA -0.002 4.317 4.320 -0.000 0.000 0.179 73 A C 0.217 177.867 177.584 0.110 0.000 1.156 73 A CA 1.107 53.220 52.037 0.128 0.000 0.871 73 A CB 0.029 19.169 19.000 0.234 0.000 0.884 73 A HN 0.571 nan 8.150 nan 0.000 0.553 74 R N -0.922 119.518 120.500 -0.100 0.000 4.887 74 R HA 0.250 4.590 4.340 -0.000 0.000 0.269 74 R C -2.094 173.789 176.300 -0.696 0.000 0.993 74 R CA -0.384 55.600 56.100 -0.193 0.000 1.421 74 R CB -0.006 30.218 30.300 -0.128 0.000 1.236 74 R HN 0.955 nan 8.270 nan 0.000 0.603 75 H N 1.026 120.094 119.070 -0.003 0.000 2.960 75 H HA 0.435 4.991 4.556 -0.000 0.000 0.323 75 H C 0.036 175.301 175.328 -0.106 0.000 1.326 75 H CA -0.156 55.857 56.048 -0.059 0.000 1.124 75 H CB 2.023 31.756 29.762 -0.048 0.000 1.853 75 H HN 0.635 nan 8.280 nan 0.000 0.536 76 G N -0.104 108.734 108.800 0.064 0.000 2.754 76 G HA2 0.082 4.042 3.960 -0.000 0.000 0.210 76 G HA3 0.082 4.042 3.960 -0.000 0.000 0.210 76 G C -0.127 174.681 174.900 -0.154 0.000 2.092 76 G CA 0.170 45.245 45.100 -0.042 0.000 0.766 76 G HN 0.653 nan 8.290 nan 0.000 0.745 77 D N -0.226 120.075 120.400 -0.165 0.000 2.478 77 D HA 0.310 4.950 4.640 -0.000 0.000 0.263 77 D C 0.948 176.924 176.300 -0.540 0.000 1.153 77 D CA -0.776 53.051 54.000 -0.288 0.000 1.038 77 D CB 1.196 41.898 40.800 -0.162 0.000 1.120 77 D HN 0.135 nan 8.370 nan 0.000 0.564 78 I N -0.147 119.997 120.570 -0.711 0.000 3.251 78 I HA 0.133 4.303 4.170 -0.000 0.000 0.277 78 I C 2.390 178.235 176.117 -0.453 0.000 1.268 78 I CA 0.504 61.118 61.300 -1.143 0.000 1.449 78 I CB -0.532 36.716 38.000 -1.253 0.000 1.083 78 I HN 0.620 nan 8.210 nan 0.000 0.464 79 G N 0.981 109.730 108.800 -0.084 0.000 2.625 79 G HA2 0.067 4.027 3.960 -0.000 0.000 0.214 79 G HA3 0.067 4.027 3.960 -0.000 0.000 0.214 79 G C 0.891 175.859 174.900 0.114 0.000 1.132 79 G CA 0.354 45.552 45.100 0.163 0.000 0.782 79 G HN 0.469 nan 8.290 nan 0.000 0.538 80 A N 0.806 123.700 122.820 0.123 0.000 2.488 80 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 80 A C -0.544 177.162 177.584 0.205 0.000 1.083 80 A CA -0.929 51.225 52.037 0.195 0.000 0.768 80 A CB 0.801 19.991 19.000 0.316 0.000 1.017 80 A HN 0.083 nan 8.150 nan 0.000 0.496 81 P HA -0.208 nan 4.420 nan 0.000 0.217 81 P C 0.969 178.294 177.300 0.041 0.000 1.151 81 P CA 1.430 64.562 63.100 0.053 0.000 0.849 81 P CB -0.247 31.451 31.700 -0.003 0.000 0.787 82 I N -5.753 114.813 120.570 -0.006 0.000 3.607 82 I HA 0.134 4.304 4.170 -0.000 0.000 0.303 82 I C -0.143 175.781 176.117 -0.321 0.000 1.261 82 I CA 0.602 61.822 61.300 -0.134 0.000 1.215 82 I CB -1.330 36.569 38.000 -0.168 0.000 1.043 82 I HN -0.218 nan 8.210 nan 0.000 0.465 83 F N 1.399 121.304 119.950 -0.075 0.000 2.523 83 F HA 0.304 4.831 4.527 -0.000 0.000 0.322 83 F C 0.542 176.309 175.800 -0.055 0.000 1.361 83 F CA -1.000 56.930 58.000 -0.116 0.000 1.151 83 F CB 1.233 40.122 39.000 -0.184 0.000 1.391 83 F HN -0.055 nan 8.300 nan 0.000 0.566 84 V N 3.196 123.161 119.914 0.085 0.000 3.178 84 V HA -0.027 4.093 4.120 -0.000 0.000 0.282 84 V C 0.922 177.090 176.094 0.124 0.000 1.226 84 V CA 1.998 64.346 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 3.231 112.115 108.800 0.139 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 0.963 176.033 174.900 0.283 0.000 1.000 85 G CA 0.141 45.358 45.100 0.195 0.000 0.635 85 G HN 2.060 nan 8.290 nan 0.000 0.495 86 G N 0.510 109.485 108.800 0.291 0.000 2.647 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.271 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.271 86 G C 0.944 175.928 174.900 0.139 0.000 1.300 86 G CA 0.483 45.769 45.100 0.309 0.000 0.997 86 G HN 1.357 nan 8.290 nan 0.000 0.533 87 G N -1.626 107.228 108.800 0.090 0.000 2.380 87 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 87 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 87 G C 0.283 175.184 174.900 0.003 0.000 1.298 87 G CA -0.122 44.987 45.100 0.014 0.000 0.878 87 G HN 0.832 nan 8.290 nan 0.000 0.542 88 V N 3.273 123.182 119.914 -0.009 0.000 2.788 88 V HA -0.037 4.083 4.120 -0.000 0.000 0.307 88 V C 1.558 177.622 176.094 -0.050 0.000 1.069 88 V CA 0.284 62.579 62.300 -0.008 0.000 1.173 88 V CB 0.977 32.804 31.823 0.007 0.000 0.925 88 V HN 0.564 nan 8.190 nan 0.000 0.492 89 V N 6.129 126.011 119.914 -0.054 0.000 2.231 89 V HA -0.039 4.081 4.120 -0.000 0.000 0.240 89 V C 1.116 177.019 176.094 -0.319 0.000 1.039 89 V CA 1.746 63.944 62.300 -0.169 0.000 0.998 89 V CB -0.577 31.195 31.823 -0.084 0.000 0.639 89 V HN 0.803 nan 8.190 nan 0.000 0.451 90 F N 0.726 120.687 119.950 0.018 0.000 2.749 90 F HA 0.586 5.113 4.527 -0.000 0.000 0.380 90 F C 1.060 176.869 175.800 0.015 0.000 1.365 90 F CA -0.944 57.065 58.000 0.015 0.000 1.186 90 F CB -0.050 38.959 39.000 0.015 0.000 1.080 90 F HN 0.113 nan 8.300 nan 0.000 0.513 91 G N 2.766 111.656 108.800 0.149 0.000 2.305 91 G HA2 0.185 4.145 3.960 -0.000 0.000 0.243 91 G HA3 0.185 4.145 3.960 -0.000 0.000 0.243 91 G C -2.260 172.702 174.900 0.104 0.000 1.288 91 G CA -0.714 44.448 45.100 0.103 0.000 0.901 91 G HN 0.015 nan 8.290 nan 0.000 0.516 92 P HA 0.118 nan 4.420 nan 0.000 0.262 92 P C -0.318 177.016 177.300 0.056 0.000 1.199 92 P CA 0.198 63.343 63.100 0.074 0.000 0.763 92 P CB 1.004 32.753 31.700 0.083 0.000 0.790 93 K N 4.310 124.735 120.400 0.041 0.000 2.106 93 K HA 0.458 4.778 4.320 -0.000 0.000 0.246 93 K C -2.130 174.476 176.600 0.010 0.000 0.987 93 K CA -2.314 53.987 56.287 0.024 0.000 0.904 93 K CB -0.009 32.502 32.500 0.018 0.000 1.071 93 K HN 0.338 nan 8.250 nan 0.000 0.453 94 P HA 0.060 nan 4.420 nan 0.000 0.266 94 P C -0.654 176.622 177.300 -0.039 0.000 1.195 94 P CA 0.066 63.167 63.100 0.002 0.000 0.768 94 P CB 0.405 32.107 31.700 0.003 0.000 0.838 95 R N -0.240 120.215 120.500 -0.074 0.000 2.739 95 R HA 0.395 4.735 4.340 -0.000 0.000 0.266 95 R C -1.454 174.724 176.300 -0.204 0.000 1.044 95 R CA -0.863 55.148 56.100 -0.147 0.000 0.885 95 R CB -0.586 29.591 30.300 -0.206 0.000 1.260 95 R HN 0.273 nan 8.270 nan 0.000 0.477 96 D N 0.043 120.349 120.400 -0.156 0.000 2.372 96 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 96 D C -0.455 175.727 176.300 -0.198 0.000 1.121 96 D CA 0.035 53.977 54.000 -0.097 0.000 0.898 96 D CB 0.500 41.274 40.800 -0.043 0.000 1.202 96 D HN 0.574 nan 8.370 nan 0.000 0.428 97 Y N 0.700 120.993 120.300 -0.011 0.000 2.531 97 Y HA 0.175 4.725 4.550 -0.000 0.000 0.249 97 Y C 0.876 176.806 175.900 0.050 0.000 1.168 97 Y CA -0.335 57.775 58.100 0.016 0.000 1.226 97 Y CB 0.251 38.705 38.460 -0.009 0.000 1.177 97 Y HN 0.344 nan 8.280 nan 0.000 0.527 98 S N -0.346 115.420 115.700 0.110 0.000 2.707 98 S HA 0.668 5.138 4.470 -0.000 0.000 0.276 98 S C -0.612 174.107 174.600 0.198 0.000 1.179 98 S CA -0.309 57.893 58.200 0.004 0.000 0.992 98 S CB 1.371 64.485 63.200 -0.142 0.000 1.030 98 S HN 0.295 nan 8.310 nan 0.000 0.554 99 Y N -2.214 118.160 120.300 0.124 0.000 3.097 99 Y HA 0.705 5.255 4.550 -0.000 0.000 0.291 99 Y C -0.639 175.433 175.900 0.287 0.000 1.799 99 Y CA -1.200 56.999 58.100 0.166 0.000 1.074 99 Y CB 0.428 38.971 38.460 0.138 0.000 1.789 99 Y HN 0.482 nan 8.280 nan 0.000 0.446 100 T N 2.690 117.482 114.554 0.397 0.000 3.241 100 T HA 0.330 4.680 4.350 -0.000 0.000 0.387 100 T C -1.144 173.590 174.700 0.056 0.000 1.451 100 T CA -0.305 61.912 62.100 0.195 0.000 1.363 100 T CB -0.097 68.842 68.868 0.118 0.000 1.074 100 T HN 0.545 nan 8.240 nan 0.000 0.598 101 L N 4.590 125.665 121.223 -0.248 0.000 2.499 101 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 101 L C -2.118 174.528 176.870 -0.374 0.000 1.195 101 L CA -1.536 53.065 54.840 -0.398 0.000 0.882 101 L CB 0.084 41.564 42.059 -0.965 0.000 1.133 101 L HN 0.217 nan 8.230 nan 0.000 0.483 102 P HA -0.032 nan 4.420 nan 0.000 0.261 102 P C 0.076 177.255 177.300 -0.202 0.000 1.173 102 P CA 0.269 63.276 63.100 -0.155 0.000 0.760 102 P CB 0.396 32.038 31.700 -0.096 0.000 0.783 103 K N 2.485 122.789 120.400 -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 1.742 57.936 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 0.262 nan 8.250 nan 0.000 0.441 104 K N 0.725 121.067 120.400 -0.096 0.000 2.052 104 K HA -0.187 4.133 4.320 -0.000 0.000 0.215 104 K C 1.977 178.529 176.600 -0.080 0.000 1.053 104 K CA 1.527 57.769 56.287 -0.075 0.000 0.934 104 K CB -0.631 31.836 32.500 -0.054 0.000 0.717 104 K HN -0.050 nan 8.250 nan 0.000 0.450 105 V N 1.473 121.329 119.914 -0.096 0.000 2.332 105 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 105 V C 2.253 178.276 176.094 -0.117 0.000 1.055 105 V CA 1.786 64.029 62.300 -0.094 0.000 1.038 105 V CB -0.526 31.231 31.823 -0.111 0.000 0.651 105 V HN 0.302 nan 8.190 nan 0.000 0.450 106 R N 0.705 121.094 120.500 -0.185 0.000 2.113 106 R HA -0.217 4.123 4.340 -0.000 0.000 0.244 106 R C 2.255 178.505 176.300 -0.084 0.000 1.142 106 R CA 1.738 57.726 56.100 -0.188 0.000 0.953 106 R CB -0.654 29.497 30.300 -0.248 0.000 0.860 106 R HN 0.530 nan 8.270 nan 0.000 0.438 107 K N 0.506 120.861 120.400 -0.076 0.000 2.044 107 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 107 K C 2.126 178.710 176.600 -0.027 0.000 1.049 107 K CA 0.542 56.800 56.287 -0.048 0.000 0.945 107 K CB -0.040 32.417 32.500 -0.072 0.000 0.724 107 K HN -0.043 nan 8.250 nan 0.000 0.440 108 K N 0.541 120.921 120.400 -0.034 0.000 2.089 108 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 108 K C 2.180 178.788 176.600 0.013 0.000 1.048 108 K CA 1.780 58.059 56.287 -0.013 0.000 0.926 108 K CB -0.814 31.679 32.500 -0.012 0.000 0.714 108 K HN 0.351 nan 8.250 nan 0.000 0.448 109 G N 1.363 110.169 108.800 0.011 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 1.560 176.496 174.900 0.059 0.000 1.201 109 G CA 0.616 45.737 45.100 0.035 0.000 0.784 109 G HN 0.235 nan 8.290 nan 0.000 0.545 110 L N 1.420 122.684 121.223 0.067 0.000 2.137 110 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 110 L C 3.015 179.987 176.870 0.171 0.000 1.085 110 L CA 2.071 56.982 54.840 0.117 0.000 0.760 110 L CB -0.565 41.579 42.059 0.142 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 -0.197 4.123 4.320 -0.000 0.000 0.214 111 A C 2.232 179.881 177.584 0.109 0.000 1.204 111 A CA 1.806 53.923 52.037 0.134 0.000 0.606 111 A CB -0.569 18.454 19.000 0.038 0.000 0.849 111 A HN 0.431 nan 8.150 nan 0.000 0.445 112 M N -0.062 119.581 119.600 0.071 0.000 2.202 112 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 112 M C 2.348 178.689 176.300 0.068 0.000 1.063 112 M CA 1.321 56.659 55.300 0.063 0.000 1.097 112 M CB -0.444 32.190 32.600 0.058 0.000 1.382 112 M HN 0.524 nan 8.290 nan 0.000 0.413 113 A N 0.028 122.891 122.820 0.071 0.000 1.825 113 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 113 A C 2.188 179.800 177.584 0.045 0.000 1.206 113 A CA 1.811 53.883 52.037 0.058 0.000 0.609 113 A CB -1.125 17.908 19.000 0.055 0.000 0.851 113 A HN 0.243 nan 8.150 nan 0.000 0.445 114 V N 0.216 120.151 119.914 0.036 0.000 2.380 114 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 114 V C 2.988 179.122 176.094 0.066 0.000 1.063 114 V CA 2.081 64.383 62.300 0.003 0.000 1.055 114 V CB -1.404 30.349 31.823 -0.117 0.000 0.657 114 V HN 0.638 nan 8.190 nan 0.000 0.455 115 A N 0.155 123.030 122.820 0.092 0.000 1.930 115 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 115 A C 2.014 179.638 177.584 0.066 0.000 1.175 115 A CA 2.014 54.103 52.037 0.086 0.000 0.627 115 A CB -0.579 18.464 19.000 0.071 0.000 0.815 115 A HN 0.643 nan 8.150 nan 0.000 0.443 116 D N -0.726 119.709 120.400 0.058 0.000 2.077 116 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 116 D C 2.102 178.430 176.300 0.047 0.000 0.989 116 D CA 1.550 55.581 54.000 0.051 0.000 0.831 116 D CB -0.140 40.689 40.800 0.049 0.000 0.979 116 D HN 0.189 nan 8.370 nan 0.000 0.449 117 R N 0.048 120.573 120.500 0.042 0.000 2.159 117 R HA -0.008 4.332 4.340 -0.000 0.000 0.237 117 R C 1.935 178.261 176.300 0.043 0.000 1.131 117 R CA 1.521 57.644 56.100 0.038 0.000 0.982 117 R CB -0.792 29.527 30.300 0.031 0.000 0.868 117 R HN 0.299 nan 8.270 nan 0.000 0.453 118 A N 0.074 122.926 122.820 0.054 0.000 1.872 118 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 118 A C 2.182 179.799 177.584 0.056 0.000 1.187 118 A CA 1.375 53.449 52.037 0.062 0.000 0.614 118 A CB -0.570 18.484 19.000 0.089 0.000 0.826 118 A HN 0.372 nan 8.150 nan 0.000 0.442 119 R N -0.019 120.516 120.500 0.057 0.000 2.091 119 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 119 R C 1.962 178.289 176.300 0.045 0.000 1.136 119 R CA 1.884 58.017 56.100 0.055 0.000 0.959 119 R CB -0.307 30.026 30.300 0.054 0.000 0.856 119 R HN 0.679 nan 8.270 nan 0.000 0.437 120 E N -1.118 119.106 120.200 0.040 0.000 2.110 120 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 120 E C 0.452 177.070 176.600 0.028 0.000 0.988 120 E CA 0.960 57.379 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 0.650 nan 8.360 nan 0.000 0.458 121 G N 0.836 109.655 108.800 0.031 0.000 2.798 121 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.167 121 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.167 121 G C 0.229 175.142 174.900 0.022 0.000 1.082 121 G CA -0.203 44.912 45.100 0.025 0.000 0.905 121 G HN -0.029 nan 8.290 nan 0.000 0.514 122 K N -0.690 119.727 120.400 0.028 0.000 2.558 122 K HA 0.203 4.523 4.320 -0.000 0.000 0.215 122 K C 0.781 177.402 176.600 0.036 0.000 1.298 122 K CA -0.347 55.958 56.287 0.031 0.000 1.008 122 K CB 0.717 33.239 32.500 0.036 0.000 1.073 122 K HN 0.456 nan 8.250 nan 0.000 0.606 123 L N 3.383 124.628 121.223 0.036 0.000 2.415 123 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 123 L C -0.518 176.363 176.870 0.019 0.000 1.244 123 L CA -0.348 54.517 54.840 0.040 0.000 1.113 123 L CB -0.357 41.738 42.059 0.060 0.000 1.352 123 L HN -0.064 nan 8.230 nan 0.000 0.433 124 L N 5.129 126.369 121.223 0.028 0.000 2.268 124 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 124 L C -0.599 176.292 176.870 0.035 0.000 1.064 124 L CA 0.005 54.855 54.840 0.016 0.000 0.824 124 L CB 0.457 42.526 42.059 0.017 0.000 1.202 124 L HN 0.352 nan 8.230 nan 0.000 0.433 125 L N 6.290 127.497 121.223 -0.026 0.000 2.380 125 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 125 L C 0.139 177.051 176.870 0.071 0.000 1.138 125 L CA -0.491 54.333 54.840 -0.028 0.000 0.832 125 L CB 1.027 42.955 42.059 -0.217 0.000 1.124 125 L HN 0.564 nan 8.230 nan 0.000 0.454 126 V N 0.126 120.153 119.914 0.187 0.000 3.155 126 V HA 0.691 4.811 4.120 -0.000 0.000 0.313 126 V C -0.246 176.058 176.094 0.351 0.000 1.162 126 V CA -0.444 62.045 62.300 0.316 0.000 1.048 126 V CB 2.152 34.292 31.823 0.527 0.000 1.092 126 V HN 0.783 nan 8.190 nan 0.000 0.447 127 E N 0.805 121.262 120.200 0.429 0.000 2.895 127 E HA 0.345 4.695 4.350 -0.000 0.000 0.254 127 E C 0.793 177.668 176.600 0.458 0.000 1.139 127 E CA 0.537 57.144 56.400 0.345 0.000 1.832 127 E CB -0.204 29.604 29.700 0.180 0.000 2.683 127 E HN 1.337 nan 8.360 nan 0.000 1.040 128 A N 1.815 124.841 122.820 0.344 0.000 2.500 128 A HA 0.366 4.686 4.320 -0.000 0.000 0.285 128 A C -0.785 176.916 177.584 0.196 0.000 1.183 128 A CA 0.239 52.442 52.037 0.276 0.000 0.851 128 A CB -1.144 17.988 19.000 0.221 0.000 1.091 128 A HN 0.259 nan 8.150 nan 0.000 0.521 129 F N 2.540 122.418 119.950 -0.120 0.000 2.363 129 F HA 0.399 4.926 4.527 -0.000 0.000 0.366 129 F C 1.265 176.954 175.800 -0.186 0.000 1.083 129 F CA -0.209 57.570 58.000 -0.368 0.000 1.176 129 F CB 1.479 40.253 39.000 -0.376 0.000 1.432 129 F HN 0.688 nan 8.300 nan 0.000 0.482 130 A N 2.326 125.130 122.820 -0.028 0.000 2.239 130 A HA 0.109 4.429 4.320 -0.000 0.000 0.209 130 A C 1.699 179.308 177.584 0.041 0.000 1.171 130 A CA 0.590 52.657 52.037 0.051 0.000 0.768 130 A CB -0.748 18.313 19.000 0.102 0.000 0.790 130 A HN 0.722 nan 8.150 nan 0.000 0.478 131 G N 0.635 109.440 108.800 0.008 0.000 2.734 131 G HA2 0.299 4.259 3.960 -0.000 0.000 0.287 131 G HA3 0.299 4.259 3.960 -0.000 0.000 0.287 131 G C 1.069 176.001 174.900 0.054 0.000 0.728 131 G CA 0.321 45.453 45.100 0.053 0.000 1.999 131 G HN 0.809 nan 8.290 nan 0.000 0.535 132 V N -0.071 119.871 119.914 0.047 0.000 2.380 132 V HA -0.123 3.997 4.120 -0.000 0.000 0.251 132 V C 0.915 177.024 176.094 0.025 0.000 1.063 132 V CA 1.490 63.810 62.300 0.034 0.000 1.055 132 V CB -0.590 31.252 31.823 0.031 0.000 0.657 132 V HN 0.514 nan 8.190 nan 0.000 0.455 133 N N -0.906 117.813 118.700 0.030 0.000 3.316 133 N HA 0.446 5.186 4.740 -0.000 0.000 0.300 133 N C 0.133 175.656 175.510 0.021 0.000 1.567 133 N CA 0.056 53.117 53.050 0.018 0.000 0.821 133 N CB 1.229 39.725 38.487 0.015 0.000 1.748 133 N HN 0.263 nan 8.380 nan 0.000 0.603 134 G N 0.696 109.500 108.800 0.007 0.000 3.213 134 G HA2 0.222 4.182 3.960 -0.000 0.000 0.263 134 G HA3 0.222 4.182 3.960 -0.000 0.000 0.263 134 G C -0.152 174.755 174.900 0.011 0.000 0.829 134 G CA 0.478 45.577 45.100 -0.002 0.000 1.983 134 G HN 0.081 nan 8.290 nan 0.000 0.616 135 K N 1.116 121.537 120.400 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 0.079 0.000 0.976 135 K CA -0.309 56.006 56.287 0.047 0.000 0.985 135 K CB 0.661 33.191 32.500 0.049 0.000 1.198 135 K HN 0.240 nan 8.250 nan 0.000 0.464 136 T N 0.340 114.934 114.554 0.067 0.000 2.653 136 T HA -0.339 4.011 4.350 -0.000 0.000 0.267 136 T C 1.481 176.284 174.700 0.172 0.000 1.037 136 T CA 1.587 63.750 62.100 0.106 0.000 1.159 136 T CB -0.227 68.686 68.868 0.075 0.000 0.859 136 T HN 0.549 nan 8.240 nan 0.000 0.449 137 K N 1.285 121.762 120.400 0.127 0.000 2.052 137 K HA -0.237 4.083 4.320 -0.000 0.000 0.215 137 K C 2.550 179.239 176.600 0.148 0.000 1.053 137 K CA 2.300 58.662 56.287 0.125 0.000 0.934 137 K CB -0.348 32.204 32.500 0.087 0.000 0.717 137 K HN 0.658 nan 8.250 nan 0.000 0.450 138 E N 0.027 120.313 120.200 0.143 0.000 2.049 138 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 138 E C 1.949 178.675 176.600 0.209 0.000 1.007 138 E CA 1.502 57.991 56.400 0.148 0.000 0.809 138 E CB -0.309 29.466 29.700 0.124 0.000 0.749 138 E HN 0.253 nan 8.360 nan 0.000 0.450 139 F N 1.433 121.443 119.950 0.101 0.000 2.069 139 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 139 F C 2.188 178.127 175.800 0.231 0.000 1.113 139 F CA 1.144 59.229 58.000 0.142 0.000 1.214 139 F CB -0.282 38.762 39.000 0.073 0.000 0.978 139 F HN -0.011 nan 8.300 nan 0.000 0.474 140 L N 0.562 121.978 121.223 0.322 0.000 2.187 140 L HA -0.074 4.266 4.340 -0.000 0.000 0.213 140 L C 2.315 179.253 176.870 0.113 0.000 1.100 140 L CA 1.893 56.880 54.840 0.246 0.000 0.765 140 L CB -1.354 40.878 42.059 0.289 0.000 0.904 140 L HN 0.222 nan 8.230 nan 0.000 0.437 141 A N -1.776 121.109 122.820 0.109 0.000 1.968 141 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 141 A C 2.085 179.688 177.584 0.032 0.000 1.169 141 A CA 1.278 53.354 52.037 0.064 0.000 0.638 141 A CB -1.115 17.933 19.000 0.079 0.000 0.812 141 A HN 0.695 nan 8.150 nan 0.000 0.446 142 W N 0.582 121.778 121.300 -0.173 0.000 2.408 142 W HA 0.033 4.693 4.660 -0.000 0.000 0.311 142 W C 2.406 178.738 176.519 -0.311 0.000 1.190 142 W CA 1.879 59.066 57.345 -0.264 0.000 1.321 142 W CB -0.326 28.913 29.460 -0.369 0.000 1.143 142 W HN 0.301 nan 8.180 nan 0.000 0.501 143 A N 0.879 123.499 122.820 -0.333 0.000 1.917 143 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 143 A C 2.052 179.436 177.584 -0.332 0.000 1.182 143 A CA 2.316 54.075 52.037 -0.464 0.000 0.633 143 A CB -1.114 17.784 19.000 -0.170 0.000 0.819 143 A HN 0.446 nan 8.150 nan 0.000 0.448 144 K N -0.211 120.079 120.400 -0.184 0.000 2.009 144 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 144 K C 1.478 177.948 176.600 -0.217 0.000 1.049 144 K CA 1.811 58.012 56.287 -0.144 0.000 0.929 144 K CB -0.199 32.255 32.500 -0.076 0.000 0.714 144 K HN 0.583 nan 8.250 nan 0.000 0.440 145 E N -0.897 119.138 120.200 -0.275 0.000 2.463 145 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 145 E C 0.809 177.147 176.600 -0.435 0.000 1.083 145 E CA 0.181 56.409 56.400 -0.287 0.000 0.872 145 E CB 0.503 30.069 29.700 -0.223 0.000 0.966 145 E HN 0.395 nan 8.360 nan 0.000 0.491 146 A N -0.121 122.348 122.820 -0.585 0.000 2.127 146 A HA 0.386 4.706 4.320 -0.000 0.000 0.204 146 A C 1.464 178.808 177.584 -0.399 0.000 1.243 146 A CA 0.630 52.249 52.037 -0.696 0.000 0.887 146 A CB 0.580 18.778 19.000 -1.337 0.000 0.933 146 A HN 0.240 nan 8.150 nan 0.000 0.479 147 G N -0.508 108.117 108.800 -0.293 0.000 2.181 147 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.152 147 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.152 147 G C -0.224 174.609 174.900 -0.113 0.000 1.026 147 G CA -0.043 44.953 45.100 -0.174 0.000 0.699 147 G HN 0.534 nan 8.290 nan 0.000 0.497 148 L N 1.548 122.715 121.223 -0.094 0.000 2.556 148 L HA 0.302 4.642 4.340 -0.000 0.000 0.243 148 L C 0.920 177.788 176.870 -0.002 0.000 1.331 148 L CA -0.525 54.358 54.840 0.072 0.000 0.927 148 L CB 0.770 42.983 42.059 0.257 0.000 1.219 148 L HN 0.259 nan 8.230 nan 0.000 0.490 149 D N 0.341 120.648 120.400 -0.156 0.000 2.378 149 D HA -0.065 4.575 4.640 -0.000 0.000 0.227 149 D C 1.345 177.308 176.300 -0.563 0.000 1.012 149 D CA 0.903 54.750 54.000 -0.255 0.000 0.905 149 D CB 0.498 41.185 40.800 -0.187 0.000 0.895 149 D HN 0.596 nan 8.370 nan 0.000 0.532 150 G N -0.203 108.005 108.800 -0.987 0.000 2.176 150 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 150 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 150 G C 1.009 175.438 174.900 -0.785 0.000 0.986 150 G CA 0.276 44.252 45.100 -1.872 0.000 0.643 150 G HN 0.327 nan 8.290 nan 0.000 0.522 151 S N 0.162 115.624 115.700 -0.397 0.000 2.603 151 S HA 0.291 4.761 4.470 -0.000 0.000 0.220 151 S C 0.520 175.080 174.600 -0.067 0.000 0.967 151 S CA 0.813 58.900 58.200 -0.189 0.000 0.920 151 S CB 0.204 63.322 63.200 -0.136 0.000 0.773 151 S HN 0.693 nan 8.310 nan 0.000 0.529 152 E N 1.248 121.451 120.200 0.006 0.000 2.291 152 E HA 0.218 4.568 4.350 -0.000 0.000 0.276 152 E C -0.935 175.850 176.600 0.308 0.000 0.896 152 E CA -0.433 56.042 56.400 0.125 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 1.075 116.923 115.700 0.246 0.000 2.537 153 S HA 0.259 4.729 4.470 -0.000 0.000 0.286 153 S C 0.180 174.893 174.600 0.189 0.000 1.299 153 S CA -0.630 57.726 58.200 0.260 0.000 1.067 153 S CB 0.505 63.791 63.200 0.144 0.000 0.864 153 S HN 0.230 nan 8.310 nan 0.000 0.494 154 V N 3.914 123.914 119.914 0.143 0.000 2.628 154 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 154 V C -0.373 175.734 176.094 0.023 0.000 1.045 154 V CA -0.984 61.367 62.300 0.085 0.000 0.905 154 V CB 1.579 33.455 31.823 0.089 0.000 0.997 154 V HN 0.882 nan 8.190 nan 0.000 0.436 155 L N 5.470 126.715 121.223 0.037 0.000 2.262 155 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 155 L C -0.732 176.165 176.870 0.045 0.000 1.035 155 L CA -0.303 54.547 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 0.618 nan 8.230 nan 0.000 0.424 156 L N 6.674 127.916 121.223 0.033 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 0.039 0.000 1.051 156 L CA 0.038 54.925 54.840 0.079 0.000 0.824 156 L CB 1.164 43.265 42.059 0.072 0.000 1.206 156 L HN 0.393 nan 8.230 nan 0.000 0.429 157 V N 4.651 124.599 119.914 0.057 0.000 2.293 157 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 157 V C 0.195 176.293 176.094 0.008 0.000 1.021 157 V CA -0.271 62.042 62.300 0.022 0.000 0.815 157 V CB 1.021 32.856 31.823 0.020 0.000 1.025 157 V HN 0.833 nan 8.190 nan 0.000 0.448 158 T N 2.721 117.248 114.554 -0.044 0.000 2.883 158 T HA 0.580 4.930 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 0.369 62.397 62.100 -0.119 0.000 1.007 158 T CB 2.008 70.724 68.868 -0.253 0.000 1.186 158 T HN 0.579 nan 8.240 nan 0.000 0.499 159 G N 1.848 110.572 108.800 -0.126 0.000 2.408 159 G HA2 0.018 3.978 3.960 -0.000 0.000 0.215 159 G HA3 0.018 3.978 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 44.969 45.100 -0.094 0.000 0.793 159 G HN 0.841 nan 8.290 nan 0.000 0.535 160 N N 0.795 119.400 118.700 -0.159 0.000 2.447 160 N HA 0.002 4.742 4.740 -0.000 0.000 0.263 160 N C 0.641 176.081 175.510 -0.116 0.000 1.226 160 N CA 0.031 52.996 53.050 -0.143 0.000 0.906 160 N CB 0.586 38.959 38.487 -0.192 0.000 1.060 160 N HN 0.282 nan 8.380 nan 0.000 0.468 161 E N 2.784 122.933 120.200 -0.084 0.000 2.427 161 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 161 E C 1.170 177.728 176.600 -0.070 0.000 1.028 161 E CA 0.397 56.754 56.400 -0.072 0.000 0.864 161 E CB 0.238 29.904 29.700 -0.055 0.000 0.813 161 E HN 0.621 nan 8.360 nan 0.000 0.514 162 L N -0.199 120.983 121.223 -0.069 0.000 2.131 162 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 162 L C 2.149 178.985 176.870 -0.056 0.000 1.087 162 L CA 0.908 55.716 54.840 -0.053 0.000 0.767 162 L CB -0.319 41.718 42.059 -0.037 0.000 0.917 162 L HN 0.011 nan 8.230 nan 0.000 0.441 163 V N -0.814 119.058 119.914 -0.071 0.000 2.490 163 V HA -0.273 3.847 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 1.182 63.452 62.300 -0.050 0.000 1.064 163 V CB -0.630 31.151 31.823 -0.069 0.000 0.670 163 V HN 0.317 nan 8.190 nan 0.000 0.461 164 R N 0.738 121.162 120.500 -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 -0.170 0.000 1.125 164 R CA 1.668 57.681 56.100 -0.145 0.000 0.914 164 R CB -0.948 29.290 30.300 -0.103 0.000 0.845 164 R HN 0.390 nan 8.270 nan 0.000 0.431 165 R N 0.365 120.794 120.500 -0.119 0.000 2.190 165 R HA -0.275 4.065 4.340 -0.000 0.000 0.255 165 R C 2.030 178.246 176.300 -0.141 0.000 1.143 165 R CA 1.924 57.962 56.100 -0.102 0.000 0.965 165 R CB -1.406 28.857 30.300 -0.062 0.000 0.889 165 R HN 0.402 nan 8.270 nan 0.000 0.448 166 A N 1.491 124.206 122.820 -0.174 0.000 1.844 166 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 166 A C 2.315 179.623 177.584 -0.460 0.000 1.217 166 A CA 2.293 54.186 52.037 -0.239 0.000 0.644 166 A CB -1.099 17.773 19.000 -0.213 0.000 0.850 166 A HN 0.460 nan 8.150 nan 0.000 0.456 167 A N -1.203 121.057 122.820 -0.933 0.000 2.239 167 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 167 A C 1.989 179.311 177.584 -0.438 0.000 1.171 167 A CA 1.108 52.615 52.037 -0.884 0.000 0.768 167 A CB -0.608 17.648 19.000 -1.240 0.000 0.790 167 A HN 0.600 nan 8.150 nan 0.000 0.478 168 R N 0.157 120.469 120.500 -0.313 0.000 2.091 168 R HA -0.177 4.163 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 57.834 56.100 -0.190 0.000 0.959 168 R CB -0.158 30.058 30.300 -0.141 0.000 0.856 168 R HN 0.568 nan 8.270 nan 0.000 0.437 169 N N 0.323 118.948 118.700 -0.126 0.000 2.402 169 N HA -0.077 4.663 4.740 -0.000 0.000 0.174 169 N C -0.134 175.336 175.510 -0.066 0.000 1.027 169 N CA -0.026 52.980 53.050 -0.073 0.000 0.891 169 N CB -0.051 38.411 38.487 -0.041 0.000 1.016 169 N HN 0.058 nan 8.380 nan 0.000 0.439 170 L N 4.113 125.269 121.223 -0.112 0.000 2.700 170 L HA 0.040 4.380 4.340 -0.000 0.000 0.276 170 L C -1.255 175.546 176.870 -0.115 0.000 1.200 170 L CA -0.426 54.352 54.840 -0.105 0.000 0.951 170 L CB 0.306 42.217 42.059 -0.247 0.000 1.226 170 L HN 0.104 nan 8.230 nan 0.000 0.489 171 P HA -0.180 nan 4.420 nan 0.000 0.216 171 P C 0.959 178.325 177.300 0.111 0.000 1.153 171 P CA 1.553 64.704 63.100 0.085 0.000 0.848 171 P CB -0.333 31.466 31.700 0.165 0.000 0.787 172 W N 0.353 121.676 121.300 0.038 0.000 3.434 172 W HA 0.436 5.096 4.660 -0.000 0.000 0.297 172 W C -0.896 175.658 176.519 0.059 0.000 1.295 172 W CA -0.276 57.095 57.345 0.044 0.000 1.731 172 W CB -0.849 28.640 29.460 0.049 0.000 1.070 172 W HN -0.312 nan 8.180 nan 0.000 0.726 173 V N 1.625 121.340 119.914 -0.332 0.000 3.049 173 V HA 0.537 4.657 4.120 -0.000 0.000 0.309 173 V C -0.353 175.617 176.094 -0.206 0.000 1.148 173 V CA -1.181 60.906 62.300 -0.354 0.000 0.990 173 V CB 1.740 33.197 31.823 -0.609 0.000 1.039 173 V HN -0.108 nan 8.190 nan 0.000 0.430 174 V N -0.969 118.859 119.914 -0.144 0.000 2.482 174 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 174 V C -0.210 175.825 176.094 -0.098 0.000 1.026 174 V CA -0.341 61.896 62.300 -0.104 0.000 0.856 174 V CB 1.154 32.943 31.823 -0.056 0.000 1.001 174 V HN 0.874 nan 8.190 nan 0.000 0.424 175 T N 4.650 119.133 114.554 -0.118 0.000 2.868 175 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 175 T C -0.793 173.870 174.700 -0.062 0.000 1.028 175 T CA 0.026 62.064 62.100 -0.103 0.000 1.059 175 T CB 0.985 69.772 68.868 -0.135 0.000 0.991 175 T HN 1.105 nan 8.240 nan 0.000 0.531 176 L N 2.523 123.717 121.223 -0.048 0.000 2.672 176 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 176 L C -0.686 176.167 176.870 -0.027 0.000 0.946 176 L CA -0.444 54.378 54.840 -0.030 0.000 0.889 176 L CB 1.054 43.103 42.059 -0.015 0.000 1.441 176 L HN 0.784 nan 8.230 nan 0.000 0.418 177 A N 5.364 128.171 122.820 -0.022 0.000 2.406 177 A HA 0.592 4.912 4.320 -0.000 0.000 0.243 177 A C -1.833 175.747 177.584 -0.007 0.000 1.082 177 A CA -0.367 51.658 52.037 -0.020 0.000 0.786 177 A CB -0.422 18.569 19.000 -0.016 0.000 1.029 177 A HN 0.741 nan 8.150 nan 0.000 0.495 178 P HA -0.200 nan 4.420 nan 0.000 0.215 178 P C 0.541 177.857 177.300 0.027 0.000 1.157 178 P CA 1.775 64.884 63.100 0.015 0.000 0.874 178 P CB 0.067 31.777 31.700 0.016 0.000 0.790 179 E N -0.247 119.965 120.200 0.021 0.000 2.347 179 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 179 E C 2.258 178.876 176.600 0.030 0.000 1.008 179 E CA 0.976 57.394 56.400 0.029 0.000 0.852 179 E CB -1.393 28.318 29.700 0.018 0.000 0.783 179 E HN 0.295 nan 8.360 nan 0.000 0.505 180 G N 0.983 109.794 108.800 0.019 0.000 2.586 180 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 180 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 180 G C 0.429 175.346 174.900 0.030 0.000 1.128 180 G CA -0.182 44.929 45.100 0.019 0.000 0.774 180 G HN 0.198 nan 8.290 nan 0.000 0.543 181 L N 2.063 123.304 121.223 0.031 0.000 2.745 181 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 181 L C -0.090 176.816 176.870 0.059 0.000 1.156 181 L CA -0.186 54.672 54.840 0.030 0.000 0.982 181 L CB -0.484 41.591 42.059 0.027 0.000 1.295 181 L HN 0.394 nan 8.230 nan 0.000 0.483 182 N N 1.079 119.818 118.700 0.065 0.000 2.258 182 N HA 0.313 5.053 4.740 -0.000 0.000 0.299 182 N C 0.546 176.123 175.510 0.112 0.000 1.047 182 N CA -0.966 52.145 53.050 0.103 0.000 0.814 182 N CB 1.693 40.248 38.487 0.113 0.000 1.413 182 N HN 0.130 nan 8.380 nan 0.000 0.478 183 V N -0.734 119.258 119.914 0.130 0.000 2.688 183 V HA -0.224 3.896 4.120 -0.000 0.000 0.256 183 V C 1.599 177.780 176.094 0.144 0.000 1.084 183 V CA 1.229 63.600 62.300 0.119 0.000 1.103 183 V CB -1.339 30.556 31.823 0.120 0.000 0.688 183 V HN 0.737 nan 8.190 nan 0.000 0.480 184 Y N 2.431 122.755 120.300 0.040 0.000 2.084 184 Y HA -0.072 4.478 4.550 -0.000 0.000 0.279 184 Y C 2.299 178.214 175.900 0.025 0.000 1.119 184 Y CA 2.218 60.336 58.100 0.029 0.000 1.101 184 Y CB -0.735 37.731 38.460 0.011 0.000 0.989 184 Y HN 0.277 nan 8.280 nan 0.000 0.484 185 D N 0.337 120.733 120.400 -0.006 0.000 2.190 185 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 185 D C 2.302 178.545 176.300 -0.095 0.000 0.992 185 D CA 1.464 55.398 54.000 -0.110 0.000 0.854 185 D CB -0.275 40.534 40.800 0.015 0.000 0.936 185 D HN 0.313 nan 8.370 nan 0.000 0.462 186 I N 0.467 121.016 120.570 -0.035 0.000 2.058 186 I HA -0.189 3.981 4.170 -0.000 0.000 0.235 186 I C 1.798 177.892 176.117 -0.039 0.000 1.053 186 I CA 0.990 62.275 61.300 -0.025 0.000 1.313 186 I CB -1.065 36.934 38.000 -0.001 0.000 1.039 186 I HN -0.082 nan 8.210 nan 0.000 0.396 187 V N 1.722 121.613 119.914 -0.037 0.000 3.513 187 V HA -0.007 4.113 4.120 -0.000 0.000 0.311 187 V C 1.887 177.920 176.094 -0.102 0.000 1.218 187 V CA 0.491 62.771 62.300 -0.034 0.000 1.266 187 V CB -1.265 30.566 31.823 0.014 0.000 1.074 187 V HN 0.403 nan 8.190 nan 0.000 0.421 188 R N 0.749 121.152 120.500 -0.162 0.000 2.446 188 R HA 0.114 4.454 4.340 -0.000 0.000 0.254 188 R C 0.846 177.076 176.300 -0.117 0.000 0.918 188 R CA 0.748 56.706 56.100 -0.237 0.000 1.069 188 R CB 0.672 30.690 30.300 -0.471 0.000 1.194 188 R HN 0.607 nan 8.270 nan 0.000 0.534 189 T N -3.430 111.087 114.554 -0.062 0.000 2.910 189 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 189 T C 0.520 175.228 174.700 0.014 0.000 1.050 189 T CA -0.841 61.253 62.100 -0.010 0.000 1.011 189 T CB 1.932 70.803 68.868 0.005 0.000 1.195 189 T HN 0.041 nan 8.240 nan 0.000 0.540 190 E N -0.303 119.923 120.200 0.043 0.000 2.166 190 E HA 0.168 4.518 4.350 -0.000 0.000 0.192 190 E C 0.619 177.251 176.600 0.054 0.000 0.967 190 E CA 0.224 56.653 56.400 0.048 0.000 0.840 190 E CB 0.421 30.156 29.700 0.059 0.000 0.795 190 E HN 0.354 nan 8.360 nan 0.000 0.470 191 R N 0.825 121.369 120.500 0.074 0.000 2.670 191 R HA 0.508 4.848 4.340 -0.000 0.000 0.289 191 R C -1.255 175.088 176.300 0.070 0.000 0.965 191 R CA -0.548 55.599 56.100 0.078 0.000 0.899 191 R CB 1.950 32.317 30.300 0.111 0.000 1.173 191 R HN -0.010 nan 8.270 nan 0.000 0.456 192 L N 3.461 124.721 121.223 0.062 0.000 2.349 192 L HA 0.572 4.912 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 -0.806 54.070 54.840 0.059 0.000 0.825 192 L CB 1.772 43.850 42.059 0.033 0.000 1.243 192 L HN 0.344 nan 8.230 nan 0.000 0.412 193 V N 6.305 126.288 119.914 0.115 0.000 2.524 193 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 193 V C -0.279 175.930 176.094 0.192 0.000 1.035 193 V CA -0.407 61.992 62.300 0.166 0.000 0.867 193 V CB 1.809 33.768 31.823 0.227 0.000 1.004 193 V HN 0.865 nan 8.190 nan 0.000 0.426 194 M N 1.694 121.406 119.600 0.187 0.000 2.550 194 M HA 0.744 5.224 4.480 -0.000 0.000 0.292 194 M C -0.893 175.523 176.300 0.193 0.000 1.221 194 M CA -0.713 54.692 55.300 0.176 0.000 0.873 194 M CB 2.022 34.704 32.600 0.136 0.000 1.727 194 M HN 0.460 nan 8.290 nan 0.000 0.459 195 D N 1.754 122.228 120.400 0.123 0.000 2.488 195 D HA 0.097 4.737 4.640 -0.000 0.000 0.238 195 D C 0.760 177.140 176.300 0.133 0.000 1.138 195 D CA 0.220 54.256 54.000 0.059 0.000 0.873 195 D CB 0.874 41.608 40.800 -0.110 0.000 1.183 195 D HN 0.789 nan 8.370 nan 0.000 0.458 196 L N 2.663 123.962 121.223 0.127 0.000 2.043 196 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 196 L C 2.046 179.037 176.870 0.201 0.000 1.075 196 L CA 1.396 56.328 54.840 0.155 0.000 0.752 196 L CB -0.377 41.739 42.059 0.094 0.000 0.891 196 L HN 0.573 nan 8.230 nan 0.000 0.432 197 D N 0.138 120.606 120.400 0.114 0.000 2.144 197 D HA -0.171 4.469 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 1.393 55.450 54.000 0.095 0.000 0.834 197 D CB 0.302 41.120 40.800 0.029 0.000 0.955 197 D HN 0.311 nan 8.370 nan 0.000 0.465 198 A N -0.539 122.349 122.820 0.114 0.000 2.015 198 A HA -0.133 4.187 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 52.856 52.037 0.118 0.000 0.646 198 A CB -1.163 17.883 19.000 0.076 0.000 0.806 198 A HN 0.439 nan 8.150 nan 0.000 0.448 199 W N 0.745 122.102 121.300 0.096 0.000 2.595 199 W HA -0.007 4.653 4.660 -0.000 0.000 0.257 199 W C 1.982 178.621 176.519 0.200 0.000 1.267 199 W CA 1.262 58.715 57.345 0.179 0.000 1.300 199 W CB 0.204 29.746 29.460 0.137 0.000 1.120 199 W HN 0.566 nan 8.180 nan 0.000 0.618 200 E N -0.491 119.873 120.200 0.273 0.000 2.028 200 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 200 E C 2.114 178.729 176.600 0.024 0.000 0.984 200 E CA 1.528 58.011 56.400 0.139 0.000 0.800 200 E CB -0.573 29.204 29.700 0.128 0.000 0.758 200 E HN 0.037 nan 8.360 nan 0.000 0.448 201 V N 0.648 120.589 119.914 0.045 0.000 2.594 201 V HA -0.173 3.947 4.120 -0.000 0.000 0.253 201 V C 1.896 177.984 176.094 -0.011 0.000 1.069 201 V CA 1.781 64.087 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 0.472 nan 8.190 nan 0.000 0.469 202 F N 0.771 120.621 119.950 -0.165 0.000 2.186 202 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 202 F C 2.322 177.921 175.800 -0.334 0.000 1.090 202 F CA 1.813 59.658 58.000 -0.259 0.000 1.307 202 F CB -0.388 38.387 39.000 -0.375 0.000 1.019 202 F HN 0.177 nan 8.300 nan 0.000 0.489 203 Q N 0.508 119.947 119.800 -0.601 0.000 2.291 203 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 203 Q C 1.982 177.746 176.000 -0.393 0.000 0.970 203 Q CA 1.004 56.428 55.803 -0.632 0.000 0.876 203 Q CB -0.782 27.718 28.738 -0.397 0.000 0.935 203 Q HN 0.530 nan 8.270 nan 0.000 0.455 204 N N 1.502 120.044 118.700 -0.262 0.000 2.080 204 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 204 N C 1.630 177.026 175.510 -0.189 0.000 1.036 204 N CA 1.115 54.062 53.050 -0.170 0.000 0.846 204 N CB 0.091 38.519 38.487 -0.098 0.000 1.015 204 N HN 0.186 nan 8.380 nan 0.000 0.423 205 R N 0.015 120.390 120.500 -0.207 0.000 2.081 205 R HA 0.068 4.408 4.340 -0.000 0.000 0.235 205 R C 0.458 176.605 176.300 -0.255 0.000 1.131 205 R CA 1.222 57.212 56.100 -0.183 0.000 0.960 205 R CB -0.144 30.082 30.300 -0.124 0.000 0.856 205 R HN 0.415 nan 8.270 nan 0.000 0.436 206 I N -3.362 116.940 120.570 -0.447 0.000 2.627 206 I HA 0.582 4.752 4.170 -0.000 0.000 0.288 206 I C -0.580 175.134 176.117 -0.671 0.000 1.202 206 I CA -1.063 59.953 61.300 -0.473 0.000 1.050 206 I CB 2.363 40.110 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 -0.425 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 44.870 45.100 -0.384 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925