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 2f7k_1_B DATA FIRST_RESID -10 DATA SEQUENCE HHHHHHEGVR TMEEECRVLS IQSHVIRGYV GNRAATFPLQ VLGFEIDAVN DATA SEQUENCE SVQFSNHTGY AHWKGQVLNS DELQELYEGL RLNNMNKYDY VLTGYTRDKS DATA SEQUENCE FLAMVVDIVQ ELKQQNPRLV YVCDPVLGDK WDGEGSMYVP EDLLPVYKEK DATA SEQUENCE VVPLADIITP NQFEAELLSG RKIHSQEEAL RVMDMLHSMG PDTVVITSSD DATA SEQUENCE LPSPQGSNYL IVLGSQRRRN PAGSVVMERI RMDIRKVDAV FVGTGDLFAA DATA SEQUENCE MLLAWTHKHP NNLKVACEKT VSTLHHVLQR TIQCAKAQAG EGVRPSPMQL DATA SEQUENCE ELRMVQSKRD IEDPEIVVQA TVL 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 -10 H HA 0.000 nan 4.556 nan 0.000 0.296 -10 H C 0.000 175.428 175.328 0.166 0.000 0.993 -10 H CA 0.000 56.160 56.048 0.186 0.000 1.023 -10 H CB 0.000 29.885 29.762 0.205 0.000 1.292 -9 H N 1.142 120.355 119.070 0.238 0.000 2.898 -9 H HA -0.006 4.551 4.556 0.002 0.000 0.291 -9 H C 1.445 176.869 175.328 0.160 0.000 1.101 -9 H CA 1.193 57.356 56.048 0.193 0.000 1.210 -9 H CB -0.646 29.210 29.762 0.155 0.000 1.278 -9 H HN 0.817 nan 8.280 nan 0.000 0.640 -8 H N -2.317 116.762 119.070 0.015 0.000 2.874 -8 H HA 0.103 4.660 4.556 0.002 0.000 0.264 -8 H C 0.946 176.146 175.328 -0.215 0.000 1.007 -8 H CA 0.149 56.115 56.048 -0.137 0.000 1.207 -8 H CB 0.316 29.941 29.762 -0.227 0.000 1.487 -8 H HN 0.336 nan 8.280 nan 0.000 0.505 -7 H N -1.015 117.852 119.070 -0.338 0.000 2.586 -7 H HA 0.054 4.611 4.556 0.002 0.000 0.273 -7 H C 0.982 176.271 175.328 -0.065 0.000 0.997 -7 H CA 0.603 56.442 56.048 -0.347 0.000 1.177 -7 H CB 0.161 29.628 29.762 -0.492 0.000 1.471 -7 H HN 0.536 nan 8.280 nan 0.000 0.538 -6 H N 0.252 119.328 119.070 0.010 0.000 2.502 -6 H HA -0.076 4.481 4.556 0.002 0.000 0.283 -6 H C 2.016 177.373 175.328 0.048 0.000 1.015 -6 H CA 1.289 57.361 56.048 0.039 0.000 1.298 -6 H CB 0.014 29.820 29.762 0.073 0.000 1.411 -6 H HN 0.345 nan 8.280 nan 0.000 0.556 -5 H N -0.409 118.612 119.070 -0.082 0.000 2.535 -5 H HA 0.113 4.670 4.556 0.002 0.000 0.273 -5 H C 1.862 177.140 175.328 -0.084 0.000 0.983 -5 H CA 0.932 56.895 56.048 -0.143 0.000 1.238 -5 H CB 0.324 30.046 29.762 -0.067 0.000 1.412 -5 H HN 0.446 nan 8.280 nan 0.000 0.562 -4 E N -0.572 119.636 120.200 0.013 0.000 2.502 -4 E HA -0.003 4.349 4.350 0.002 0.000 0.194 -4 E C 2.001 178.565 176.600 -0.061 0.000 1.062 -4 E CA 0.379 56.778 56.400 -0.001 0.000 0.867 -4 E CB 0.000 29.723 29.700 0.038 0.000 0.888 -4 E HN 0.644 nan 8.360 nan 0.000 0.510 -3 G N 0.208 108.952 108.800 -0.094 0.000 2.422 -3 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 -3 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 -3 G C 1.535 176.359 174.900 -0.125 0.000 1.140 -3 G CA 0.470 45.527 45.100 -0.071 0.000 0.775 -3 G HN 0.209 nan 8.290 nan 0.000 0.545 -2 V N 0.900 120.671 119.914 -0.238 0.000 2.527 -2 V HA -0.212 3.910 4.120 0.002 0.000 0.255 -2 V C 2.678 178.693 176.094 -0.132 0.000 1.081 -2 V CA 2.013 64.166 62.300 -0.244 0.000 1.092 -2 V CB -0.438 31.149 31.823 -0.394 0.000 0.673 -2 V HN 0.455 nan 8.190 nan 0.000 0.470 -1 R N 0.297 120.739 120.500 -0.096 0.000 2.313 -1 R HA -0.015 4.326 4.340 0.002 0.000 0.199 -1 R C 0.508 176.782 176.300 -0.043 0.000 0.958 -1 R CA 0.413 56.480 56.100 -0.055 0.000 1.047 -1 R CB -0.115 30.165 30.300 -0.034 0.000 0.955 -1 R HN 0.558 nan 8.270 nan 0.000 0.481 0 T N 2.138 116.664 114.554 -0.046 0.000 2.882 0 T HA 0.160 4.511 4.350 0.002 0.000 0.287 0 T C 0.487 175.168 174.700 -0.031 0.000 1.014 0 T CA -0.575 61.506 62.100 -0.033 0.000 1.049 0 T CB 1.234 70.087 68.868 -0.025 0.000 1.001 0 T HN 0.152 nan 8.240 nan 0.000 0.525 1 M N 2.248 121.833 119.600 -0.025 0.000 2.077 1 M HA 0.401 4.882 4.480 0.002 0.000 0.348 1 M C -0.563 175.724 176.300 -0.021 0.000 1.252 1 M CA -0.309 54.976 55.300 -0.024 0.000 1.096 1 M CB 0.115 32.703 32.600 -0.021 0.000 1.568 1 M HN 0.573 nan 8.290 nan 0.000 0.456 2 E N 3.368 123.553 120.200 -0.025 0.000 4.337 2 E HA 0.310 4.662 4.350 0.002 0.000 0.516 2 E C -0.790 175.798 176.600 -0.019 0.000 0.822 2 E CA -0.419 55.968 56.400 -0.021 0.000 3.237 2 E CB 0.357 30.039 29.700 -0.031 0.000 2.124 2 E HN 0.736 nan 8.360 nan 0.000 0.580 3 E N 0.069 120.255 120.200 -0.023 0.000 2.212 3 E HA 0.236 4.587 4.350 0.002 0.000 0.270 3 E C -1.238 175.331 176.600 -0.052 0.000 0.956 3 E CA -0.286 56.103 56.400 -0.018 0.000 0.825 3 E CB 1.547 31.257 29.700 0.017 0.000 1.167 3 E HN 0.185 nan 8.360 nan 0.000 0.400 4 E N 1.643 121.819 120.200 -0.039 0.000 2.102 4 E HA 0.252 4.603 4.350 0.002 0.000 0.263 4 E C -1.330 175.255 176.600 -0.025 0.000 0.894 4 E CA -0.404 55.968 56.400 -0.047 0.000 0.746 4 E CB 0.750 30.428 29.700 -0.038 0.000 1.129 4 E HN 0.388 nan 8.360 nan 0.000 0.416 5 C N 5.862 125.128 119.300 -0.056 0.000 2.225 5 C HA 0.283 4.744 4.460 0.002 0.000 0.437 5 C C 0.046 175.181 174.990 0.241 0.000 1.039 5 C CA -0.791 58.267 59.018 0.067 0.000 1.406 5 C CB -1.157 26.492 27.740 -0.151 0.000 1.548 5 C HN 0.555 nan 8.230 nan 0.000 0.515 6 R N 2.263 122.873 120.500 0.183 0.000 2.488 6 R HA 0.104 4.445 4.340 0.002 0.000 0.317 6 R C -0.450 176.110 176.300 0.434 0.000 0.941 6 R CA 0.243 56.477 56.100 0.223 0.000 1.076 6 R CB -0.013 30.284 30.300 -0.006 0.000 0.917 6 R HN 0.402 nan 8.270 nan 0.000 0.407 7 V N 5.821 125.973 119.914 0.396 0.000 2.325 7 V HA 0.123 4.244 4.120 0.002 0.000 0.280 7 V C -0.114 176.086 176.094 0.176 0.000 1.016 7 V CA -0.880 61.585 62.300 0.274 0.000 0.818 7 V CB 1.430 33.291 31.823 0.063 0.000 1.019 7 V HN 0.480 nan 8.190 nan 0.000 0.434 8 L N 4.720 125.924 121.223 -0.033 0.000 2.363 8 L HA 0.415 4.756 4.340 0.002 0.000 0.286 8 L C 0.617 177.378 176.870 -0.181 0.000 1.106 8 L CA 0.890 55.479 54.840 -0.419 0.000 0.859 8 L CB 1.138 42.539 42.059 -1.097 0.000 1.223 8 L HN 0.592 nan 8.230 nan 0.000 0.446 9 S N 6.403 122.051 115.700 -0.086 0.000 2.567 9 S HA 0.460 4.931 4.470 0.002 0.000 0.262 9 S C 0.003 174.592 174.600 -0.017 0.000 1.237 9 S CA -0.644 57.536 58.200 -0.034 0.000 1.093 9 S CB -0.354 62.841 63.200 -0.007 0.000 1.095 9 S HN 0.537 nan 8.310 nan 0.000 0.489 10 I N 5.104 125.657 120.570 -0.029 0.000 2.293 10 I HA 0.234 4.405 4.170 0.002 0.000 0.299 10 I C 0.653 176.826 176.117 0.094 0.000 1.153 10 I CA 0.127 61.437 61.300 0.016 0.000 1.302 10 I CB 0.034 38.001 38.000 -0.056 0.000 1.460 10 I HN 0.550 nan 8.210 nan 0.000 0.552 11 Q N 2.926 122.789 119.800 0.104 0.000 2.991 11 Q HA 0.477 4.818 4.340 0.002 0.000 0.322 11 Q C -0.368 175.696 176.000 0.107 0.000 0.978 11 Q CA -0.916 54.964 55.803 0.128 0.000 0.787 11 Q CB 2.093 30.902 28.738 0.119 0.000 1.492 11 Q HN 0.625 nan 8.270 nan 0.000 0.498 12 S N -0.490 115.273 115.700 0.105 0.000 2.617 12 S HA 0.430 4.901 4.470 0.002 0.000 0.269 12 S C -0.804 173.861 174.600 0.107 0.000 1.292 12 S CA -0.366 57.866 58.200 0.052 0.000 1.010 12 S CB 1.051 64.286 63.200 0.058 0.000 0.944 12 S HN 0.640 nan 8.310 nan 0.000 0.536 13 H N -0.151 118.877 119.070 -0.069 0.000 2.771 13 H HA 0.668 5.225 4.556 0.002 0.000 0.361 13 H C -0.704 174.591 175.328 -0.056 0.000 1.108 13 H CA -0.476 55.547 56.048 -0.042 0.000 1.201 13 H CB 1.454 31.192 29.762 -0.041 0.000 1.681 13 H HN 0.801 nan 8.280 nan 0.000 0.534 14 V N 2.832 122.438 119.914 -0.513 0.000 3.158 14 V HA 0.443 4.565 4.120 0.002 0.000 0.315 14 V C 0.305 175.994 176.094 -0.675 0.000 1.148 14 V CA -0.847 61.206 62.300 -0.412 0.000 1.042 14 V CB 1.504 33.254 31.823 -0.122 0.000 1.101 14 V HN 0.704 nan 8.190 nan 0.000 0.448 15 I N -0.503 119.853 120.570 -0.356 0.000 2.364 15 I HA 0.267 4.438 4.170 0.002 0.000 0.241 15 I C 1.285 177.278 176.117 -0.207 0.000 1.082 15 I CA 0.903 62.049 61.300 -0.257 0.000 1.401 15 I CB -0.518 37.402 38.000 -0.133 0.000 1.126 15 I HN 0.747 nan 8.210 nan 0.000 0.429 16 R N 1.257 121.640 120.500 -0.196 0.000 2.407 16 R HA 0.546 4.887 4.340 0.002 0.000 0.303 16 R C -0.182 175.968 176.300 -0.249 0.000 0.981 16 R CA 0.488 56.464 56.100 -0.207 0.000 0.905 16 R CB 0.837 31.023 30.300 -0.190 0.000 1.099 16 R HN 0.522 nan 8.270 nan 0.000 0.459 17 G N 2.103 110.691 108.800 -0.352 0.000 2.631 17 G HA2 -0.164 3.797 3.960 0.002 0.000 0.504 17 G HA3 -0.164 3.797 3.960 0.002 0.000 0.504 17 G C -1.721 172.741 174.900 -0.730 0.000 1.306 17 G CA -0.357 44.556 45.100 -0.312 0.000 0.897 17 G HN 0.462 nan 8.290 nan 0.000 0.520 18 Y N -1.187 119.196 120.300 0.138 0.000 2.535 18 Y HA 0.635 5.187 4.550 0.002 0.000 0.341 18 Y C 0.347 176.324 175.900 0.129 0.000 1.041 18 Y CA -0.595 57.579 58.100 0.123 0.000 1.307 18 Y CB 1.546 40.056 38.460 0.083 0.000 1.095 18 Y HN 0.792 nan 8.280 nan 0.000 0.534 19 V N 1.422 121.456 119.914 0.199 0.000 3.102 19 V HA 0.905 5.026 4.120 0.002 0.000 0.312 19 V C 0.695 176.874 176.094 0.141 0.000 1.135 19 V CA 0.185 62.579 62.300 0.156 0.000 1.022 19 V CB 1.622 33.525 31.823 0.134 0.000 1.056 19 V HN 0.908 nan 8.190 nan 0.000 0.436 20 G N 3.717 112.589 108.800 0.120 0.000 2.685 20 G HA2 -0.452 3.509 3.960 0.002 0.000 0.329 20 G HA3 -0.452 3.509 3.960 0.002 0.000 0.329 20 G C 0.989 175.962 174.900 0.123 0.000 1.271 20 G CA 1.430 46.605 45.100 0.125 0.000 1.003 20 G HN 1.049 nan 8.290 nan 0.000 0.549 21 N N -0.029 118.746 118.700 0.125 0.000 2.289 21 N HA -0.073 4.668 4.740 0.002 0.000 0.184 21 N C 2.500 178.090 175.510 0.133 0.000 1.016 21 N CA 0.725 53.839 53.050 0.106 0.000 0.872 21 N CB -0.096 38.441 38.487 0.082 0.000 0.973 21 N HN 0.321 nan 8.380 nan 0.000 0.433 22 R N 0.709 121.324 120.500 0.192 0.000 2.073 22 R HA -0.052 4.290 4.340 0.002 0.000 0.234 22 R C 2.043 178.498 176.300 0.259 0.000 1.134 22 R CA 1.232 57.473 56.100 0.235 0.000 0.952 22 R CB -0.794 29.624 30.300 0.196 0.000 0.850 22 R HN 0.228 nan 8.270 nan 0.000 0.433 23 A N 0.488 123.441 122.820 0.222 0.000 2.015 23 A HA 0.021 4.342 4.320 0.002 0.000 0.219 23 A C 2.171 179.816 177.584 0.102 0.000 1.163 23 A CA 1.567 53.709 52.037 0.174 0.000 0.646 23 A CB -0.262 18.827 19.000 0.148 0.000 0.806 23 A HN 0.357 nan 8.150 nan 0.000 0.448 24 A N -1.361 121.514 122.820 0.091 0.000 2.081 24 A HA 0.141 4.462 4.320 0.002 0.000 0.214 24 A C 2.149 179.756 177.584 0.038 0.000 1.158 24 A CA 1.699 53.759 52.037 0.038 0.000 0.724 24 A CB -0.556 18.458 19.000 0.024 0.000 0.826 24 A HN 0.393 nan 8.150 nan 0.000 0.463 25 T N -0.530 114.079 114.554 0.093 0.000 2.739 25 T HA -0.013 4.339 4.350 0.002 0.000 0.249 25 T C 1.630 176.437 174.700 0.178 0.000 1.050 25 T CA 1.183 63.344 62.100 0.102 0.000 1.165 25 T CB -0.546 68.378 68.868 0.092 0.000 0.872 25 T HN 0.367 nan 8.240 nan 0.000 0.411 26 F N 3.752 123.725 119.950 0.038 0.000 2.048 26 F HA -0.145 4.383 4.527 0.002 0.000 0.296 26 F C -1.158 174.645 175.800 0.005 0.000 1.109 26 F CA 1.308 59.328 58.000 0.034 0.000 1.214 26 F CB -1.815 37.220 39.000 0.058 0.000 0.963 26 F HN 0.130 nan 8.300 nan 0.000 0.491 27 P HA -0.201 nan 4.420 nan 0.000 0.214 27 P C 2.308 179.660 177.300 0.087 0.000 1.163 27 P CA 2.134 65.341 63.100 0.179 0.000 0.889 27 P CB -0.195 31.505 31.700 -0.001 0.000 0.790 28 L N -1.263 119.968 121.223 0.013 0.000 2.187 28 L HA -0.219 4.122 4.340 0.002 0.000 0.213 28 L C 2.586 179.515 176.870 0.099 0.000 1.100 28 L CA 1.496 56.313 54.840 -0.039 0.000 0.765 28 L CB -0.686 41.286 42.059 -0.145 0.000 0.904 28 L HN 0.105 nan 8.230 nan 0.000 0.437 29 Q N -0.813 119.041 119.800 0.091 0.000 2.061 29 Q HA -0.144 4.197 4.340 0.002 0.000 0.195 29 Q C 2.196 178.213 176.000 0.027 0.000 0.967 29 Q CA 1.147 56.980 55.803 0.051 0.000 0.829 29 Q CB -0.133 28.604 28.738 -0.002 0.000 0.900 29 Q HN 0.320 nan 8.270 nan 0.000 0.450 30 V N 1.060 121.003 119.914 0.049 0.000 3.284 30 V HA -0.113 4.009 4.120 0.002 0.000 0.273 30 V C 1.102 177.228 176.094 0.053 0.000 1.178 30 V CA 1.132 63.462 62.300 0.050 0.000 1.177 30 V CB -0.241 31.699 31.823 0.196 0.000 0.793 30 V HN 0.287 nan 8.190 nan 0.000 0.536 31 L N 0.187 121.435 121.223 0.041 0.000 3.014 31 L HA 0.434 4.775 4.340 0.002 0.000 0.263 31 L C 1.480 178.341 176.870 -0.014 0.000 1.207 31 L CA 0.553 55.393 54.840 0.000 0.000 1.017 31 L CB -0.004 42.010 42.059 -0.075 0.000 1.360 31 L HN 0.472 nan 8.230 nan 0.000 0.560 32 G N 0.253 109.034 108.800 -0.032 0.000 2.160 32 G HA2 -0.319 3.642 3.960 0.002 0.000 0.251 32 G HA3 -0.319 3.642 3.960 0.002 0.000 0.251 32 G C -0.063 174.695 174.900 -0.237 0.000 1.008 32 G CA -0.105 44.918 45.100 -0.128 0.000 0.724 32 G HN 0.223 nan 8.290 nan 0.000 0.514 33 F N 0.076 119.960 119.950 -0.109 0.000 2.404 33 F HA 0.560 5.088 4.527 0.002 0.000 0.339 33 F C 0.839 176.598 175.800 -0.069 0.000 1.105 33 F CA -0.859 57.069 58.000 -0.121 0.000 1.087 33 F CB 1.599 40.491 39.000 -0.180 0.000 1.143 33 F HN -0.006 nan 8.300 nan 0.000 0.491 34 E N 3.931 124.194 120.200 0.105 0.000 1.892 34 E HA 0.168 4.519 4.350 0.002 0.000 0.271 34 E C -0.728 175.954 176.600 0.137 0.000 1.146 34 E CA -0.084 56.361 56.400 0.076 0.000 1.096 34 E CB -0.332 29.385 29.700 0.028 0.000 1.155 34 E HN 0.310 nan 8.360 nan 0.000 0.458 35 I N 2.335 122.984 120.570 0.131 0.000 2.440 35 I HA 0.264 4.435 4.170 0.002 0.000 0.294 35 I C -0.751 175.435 176.117 0.116 0.000 0.995 35 I CA -0.397 60.978 61.300 0.125 0.000 1.306 35 I CB 1.135 39.175 38.000 0.067 0.000 1.407 35 I HN 0.296 nan 8.210 nan 0.000 0.501 36 D N 6.879 127.370 120.400 0.152 0.000 2.391 36 D HA 0.489 5.130 4.640 0.002 0.000 0.245 36 D C -0.428 175.909 176.300 0.062 0.000 1.069 36 D CA -0.177 53.904 54.000 0.135 0.000 0.831 36 D CB 2.053 43.011 40.800 0.264 0.000 1.204 36 D HN 0.573 nan 8.370 nan 0.000 0.503 37 A N 2.003 124.841 122.820 0.030 0.000 2.274 37 A HA 0.541 4.862 4.320 0.002 0.000 0.309 37 A C -0.306 177.281 177.584 0.005 0.000 1.226 37 A CA -0.557 51.481 52.037 0.003 0.000 0.853 37 A CB 0.778 19.761 19.000 -0.029 0.000 1.146 37 A HN 0.356 nan 8.150 nan 0.000 0.518 38 V N 5.019 124.939 119.914 0.011 0.000 2.326 38 V HA 0.172 4.293 4.120 0.002 0.000 0.281 38 V C -0.421 175.707 176.094 0.056 0.000 1.015 38 V CA -1.053 61.267 62.300 0.033 0.000 0.823 38 V CB 0.996 32.834 31.823 0.025 0.000 1.009 38 V HN 0.901 nan 8.190 nan 0.000 0.436 39 N N 2.702 121.426 118.700 0.041 0.000 2.492 39 N HA 0.092 4.833 4.740 0.002 0.000 0.260 39 N C 1.204 176.732 175.510 0.028 0.000 1.215 39 N CA 0.383 53.453 53.050 0.034 0.000 0.923 39 N CB 1.592 40.089 38.487 0.017 0.000 1.092 39 N HN 0.758 nan 8.380 nan 0.000 0.448 40 S N -0.060 115.624 115.700 -0.027 0.000 2.510 40 S HA 0.155 4.626 4.470 0.002 0.000 0.230 40 S C 0.962 175.363 174.600 -0.332 0.000 1.066 40 S CA 0.163 58.255 58.200 -0.180 0.000 0.941 40 S CB -0.128 63.031 63.200 -0.068 0.000 0.829 40 S HN 0.459 nan 8.310 nan 0.000 0.530 41 V N -0.759 118.961 119.914 -0.322 0.000 3.119 41 V HA 0.783 4.904 4.120 0.002 0.000 0.311 41 V C -1.404 174.420 176.094 -0.450 0.000 1.259 41 V CA -0.990 60.962 62.300 -0.579 0.000 1.067 41 V CB 1.609 32.720 31.823 -1.186 0.000 1.123 41 V HN 0.416 nan 8.190 nan 0.000 0.463 42 Q N 0.258 119.706 119.800 -0.588 0.000 3.891 42 Q HA 0.474 4.815 4.340 0.002 0.000 0.190 42 Q C -2.134 173.724 176.000 -0.236 0.000 0.886 42 Q CA -0.276 55.350 55.803 -0.295 0.000 0.747 42 Q CB 0.586 29.267 28.738 -0.095 0.000 1.476 42 Q HN 0.730 nan 8.270 nan 0.000 0.452 43 F N 0.813 120.731 119.950 -0.054 0.000 2.397 43 F HA 0.282 4.810 4.527 0.002 0.000 0.331 43 F C 1.904 177.672 175.800 -0.054 0.000 1.090 43 F CA -0.376 57.620 58.000 -0.007 0.000 1.065 43 F CB 1.642 40.632 39.000 -0.016 0.000 1.184 43 F HN 0.620 nan 8.300 nan 0.000 0.499 44 S N 1.415 117.232 115.700 0.195 0.000 2.407 44 S HA -0.233 4.238 4.470 0.002 0.000 0.235 44 S C 0.104 174.691 174.600 -0.022 0.000 1.036 44 S CA 1.763 59.991 58.200 0.048 0.000 1.013 44 S CB -0.916 62.316 63.200 0.052 0.000 0.820 44 S HN 0.849 nan 8.310 nan 0.000 0.476 45 N N -0.625 118.102 118.700 0.045 0.000 3.449 45 N HA 0.470 5.211 4.740 0.002 0.000 0.312 45 N C -0.932 174.655 175.510 0.127 0.000 1.582 45 N CA -0.653 52.378 53.050 -0.033 0.000 0.850 45 N CB 0.225 38.556 38.487 -0.260 0.000 1.822 45 N HN 0.417 nan 8.380 nan 0.000 0.577 46 H N -2.006 117.196 119.070 0.220 0.000 2.497 46 H HA 0.539 5.097 4.556 0.002 0.000 0.348 46 H C -0.164 175.171 175.328 0.010 0.000 1.335 46 H CA -0.553 55.555 56.048 0.099 0.000 1.395 46 H CB 0.042 29.839 29.762 0.058 0.000 1.658 46 H HN 0.636 nan 8.280 nan 0.000 0.613 47 T N -2.025 112.535 114.554 0.009 0.000 3.598 47 T HA 0.464 4.816 4.350 0.002 0.000 0.343 47 T C 0.714 175.377 174.700 -0.062 0.000 1.697 47 T CA -0.132 61.796 62.100 -0.285 0.000 1.247 47 T CB -0.816 67.434 68.868 -1.030 0.000 1.210 47 T HN 0.907 nan 8.240 nan 0.000 0.820 48 G N 0.890 109.858 108.800 0.280 0.000 3.584 48 G HA2 0.279 4.240 3.960 0.002 0.000 0.201 48 G HA3 0.279 4.240 3.960 0.002 0.000 0.201 48 G C -0.469 174.424 174.900 -0.011 0.000 1.176 48 G CA -0.414 44.652 45.100 -0.056 0.000 0.902 48 G HN 0.533 nan 8.290 nan 0.000 0.678 49 Y N -0.235 120.211 120.300 0.242 0.000 2.545 49 Y HA 0.598 5.149 4.550 0.002 0.000 0.324 49 Y C 1.566 177.499 175.900 0.055 0.000 1.220 49 Y CA -0.131 58.019 58.100 0.083 0.000 1.290 49 Y CB 1.730 40.194 38.460 0.006 0.000 1.355 49 Y HN -0.028 nan 8.280 nan 0.000 0.516 50 A N -0.427 122.428 122.820 0.058 0.000 2.066 50 A HA -0.001 4.321 4.320 0.002 0.000 0.218 50 A C 0.183 177.537 177.584 -0.384 0.000 1.157 50 A CA 1.148 53.040 52.037 -0.242 0.000 0.670 50 A CB -0.522 18.178 19.000 -0.501 0.000 0.804 50 A HN 0.658 nan 8.150 nan 0.000 0.453 51 H N -2.941 116.210 119.070 0.135 0.000 2.797 51 H HA 0.537 5.094 4.556 0.002 0.000 0.372 51 H C -1.078 174.371 175.328 0.201 0.000 1.168 51 H CA -0.476 55.587 56.048 0.025 0.000 1.163 51 H CB 1.247 30.986 29.762 -0.038 0.000 1.778 51 H HN 0.544 nan 8.280 nan 0.000 0.551 52 W N 0.304 121.645 121.300 0.067 0.000 3.499 52 W HA 0.597 5.258 4.660 0.002 0.000 0.288 52 W C -2.357 174.123 176.519 -0.066 0.000 1.258 52 W CA -0.895 56.427 57.345 -0.038 0.000 1.203 52 W CB 0.737 30.109 29.460 -0.146 0.000 1.325 52 W HN 0.439 nan 8.180 nan 0.000 0.564 53 K N 2.431 123.012 120.400 0.302 0.000 2.523 53 K HA 0.783 5.104 4.320 0.002 0.000 0.257 53 K C -0.194 176.632 176.600 0.376 0.000 0.932 53 K CA -0.499 55.926 56.287 0.230 0.000 0.812 53 K CB 2.562 35.107 32.500 0.075 0.000 1.326 53 K HN 1.122 nan 8.250 nan 0.000 0.433 54 G N 0.781 109.833 108.800 0.421 0.000 2.399 54 G HA2 0.182 4.143 3.960 0.002 0.000 0.256 54 G HA3 0.182 4.143 3.960 0.002 0.000 0.256 54 G C -1.869 173.229 174.900 0.330 0.000 1.236 54 G CA -0.512 44.828 45.100 0.400 0.000 0.914 54 G HN 0.271 nan 8.290 nan 0.000 0.482 55 Q N -1.099 118.799 119.800 0.164 0.000 2.484 55 Q HA 0.712 5.054 4.340 0.002 0.000 0.285 55 Q C -1.051 174.906 176.000 -0.072 0.000 1.097 55 Q CA -0.736 55.118 55.803 0.085 0.000 0.802 55 Q CB 2.337 31.090 28.738 0.024 0.000 1.444 55 Q HN 0.665 nan 8.270 nan 0.000 0.429 56 V N 1.776 121.666 119.914 -0.039 0.000 2.380 56 V HA 0.312 4.433 4.120 0.002 0.000 0.286 56 V C -0.009 175.971 176.094 -0.190 0.000 1.015 56 V CA -0.759 61.450 62.300 -0.152 0.000 0.834 56 V CB 1.464 33.270 31.823 -0.029 0.000 1.009 56 V HN 0.671 nan 8.190 nan 0.000 0.428 57 L N 5.525 126.586 121.223 -0.270 0.000 2.525 57 L HA 0.199 4.540 4.340 0.002 0.000 0.278 57 L C 0.622 177.291 176.870 -0.334 0.000 1.218 57 L CA 0.377 55.079 54.840 -0.230 0.000 0.878 57 L CB 0.546 42.495 42.059 -0.182 0.000 1.127 57 L HN 0.955 nan 8.230 nan 0.000 0.492 58 N N 1.159 119.790 118.700 -0.115 0.000 2.502 58 N HA 0.266 5.008 4.740 0.002 0.000 0.280 58 N C 0.699 176.331 175.510 0.204 0.000 1.223 58 N CA -0.232 52.803 53.050 -0.025 0.000 0.966 58 N CB 1.075 39.569 38.487 0.012 0.000 1.203 58 N HN 0.567 nan 8.380 nan 0.000 0.565 59 S N -0.786 115.082 115.700 0.280 0.000 2.359 59 S HA -0.248 4.223 4.470 0.002 0.000 0.224 59 S C 1.098 175.789 174.600 0.152 0.000 1.035 59 S CA 1.390 59.755 58.200 0.274 0.000 1.018 59 S CB -0.716 62.577 63.200 0.155 0.000 0.876 59 S HN 0.599 nan 8.310 nan 0.000 0.448 60 D N 1.387 121.850 120.400 0.105 0.000 2.149 60 D HA -0.075 4.566 4.640 0.002 0.000 0.198 60 D C 2.114 178.462 176.300 0.079 0.000 0.990 60 D CA 1.354 55.398 54.000 0.073 0.000 0.839 60 D CB -0.211 40.621 40.800 0.052 0.000 0.948 60 D HN 0.698 nan 8.370 nan 0.000 0.460 61 E N 0.295 120.550 120.200 0.092 0.000 2.046 61 E HA -0.085 4.266 4.350 0.002 0.000 0.190 61 E C 2.247 178.918 176.600 0.119 0.000 0.982 61 E CA 0.129 56.580 56.400 0.086 0.000 0.800 61 E CB -0.101 29.636 29.700 0.063 0.000 0.756 61 E HN 0.159 nan 8.360 nan 0.000 0.449 62 L N 1.237 122.575 121.223 0.191 0.000 2.353 62 L HA -0.199 4.143 4.340 0.002 0.000 0.220 62 L C 2.397 179.346 176.870 0.131 0.000 1.133 62 L CA 1.070 56.025 54.840 0.192 0.000 0.798 62 L CB -0.004 42.222 42.059 0.279 0.000 0.922 62 L HN 0.154 nan 8.230 nan 0.000 0.445 63 Q N -0.242 119.626 119.800 0.114 0.000 2.062 63 Q HA -0.256 4.085 4.340 0.002 0.000 0.196 63 Q C 2.074 178.136 176.000 0.104 0.000 0.967 63 Q CA 1.787 57.658 55.803 0.113 0.000 0.832 63 Q CB -0.049 28.736 28.738 0.078 0.000 0.899 63 Q HN 0.687 nan 8.270 nan 0.000 0.442 64 E N 0.097 120.340 120.200 0.071 0.000 2.051 64 E HA -0.226 4.126 4.350 0.002 0.000 0.192 64 E C 2.111 178.736 176.600 0.042 0.000 0.991 64 E CA 0.914 57.338 56.400 0.040 0.000 0.799 64 E CB -0.110 29.611 29.700 0.035 0.000 0.748 64 E HN 0.262 nan 8.360 nan 0.000 0.449 65 L N 0.663 121.930 121.223 0.073 0.000 2.021 65 L HA -0.246 4.095 4.340 0.002 0.000 0.215 65 L C 2.388 179.320 176.870 0.105 0.000 1.074 65 L CA 2.061 56.950 54.840 0.083 0.000 0.760 65 L CB -0.935 41.187 42.059 0.105 0.000 0.889 65 L HN 0.383 nan 8.230 nan 0.000 0.433 66 Y N -0.329 119.976 120.300 0.009 0.000 2.337 66 Y HA -0.122 4.429 4.550 0.002 0.000 0.293 66 Y C 2.497 178.406 175.900 0.014 0.000 1.123 66 Y CA 1.759 59.861 58.100 0.004 0.000 1.201 66 Y CB -0.193 38.251 38.460 -0.027 0.000 1.011 66 Y HN 0.379 nan 8.280 nan 0.000 0.545 67 E N -0.219 119.810 120.200 -0.285 0.000 2.047 67 E HA -0.125 4.227 4.350 0.002 0.000 0.191 67 E C 2.418 178.880 176.600 -0.229 0.000 0.987 67 E CA 0.958 57.151 56.400 -0.346 0.000 0.799 67 E CB -0.564 29.043 29.700 -0.157 0.000 0.752 67 E HN 0.610 nan 8.360 nan 0.000 0.449 68 G N 1.938 110.668 108.800 -0.117 0.000 2.606 68 G HA2 -0.319 3.642 3.960 0.002 0.000 0.221 68 G HA3 -0.319 3.642 3.960 0.002 0.000 0.221 68 G C 1.592 176.440 174.900 -0.086 0.000 1.152 68 G CA 1.431 46.489 45.100 -0.070 0.000 0.765 68 G HN 0.213 nan 8.290 nan 0.000 0.595 69 L N -0.645 120.516 121.223 -0.103 0.000 1.955 69 L HA -0.060 4.281 4.340 0.002 0.000 0.213 69 L C 2.988 179.775 176.870 -0.139 0.000 1.072 69 L CA 1.608 56.402 54.840 -0.077 0.000 0.755 69 L CB -0.543 41.513 42.059 -0.006 0.000 0.888 69 L HN 0.099 nan 8.230 nan 0.000 0.432 70 R N -0.142 120.183 120.500 -0.293 0.000 2.204 70 R HA -0.216 4.126 4.340 0.002 0.000 0.253 70 R C 2.155 178.372 176.300 -0.137 0.000 1.172 70 R CA 1.394 57.345 56.100 -0.248 0.000 0.994 70 R CB -0.394 29.680 30.300 -0.377 0.000 0.874 70 R HN 0.335 nan 8.270 nan 0.000 0.462 71 L N 0.175 121.326 121.223 -0.120 0.000 1.993 71 L HA -0.153 4.189 4.340 0.002 0.000 0.206 71 L C 1.351 178.188 176.870 -0.056 0.000 1.074 71 L CA 1.083 55.877 54.840 -0.076 0.000 0.746 71 L CB -0.402 41.618 42.059 -0.065 0.000 0.896 71 L HN 0.147 nan 8.230 nan 0.000 0.435 72 N N 0.960 119.630 118.700 -0.050 0.000 2.485 72 N HA -0.080 4.661 4.740 0.002 0.000 0.199 72 N C -0.378 175.108 175.510 -0.040 0.000 1.236 72 N CA 0.205 53.232 53.050 -0.038 0.000 0.852 72 N CB -0.718 37.751 38.487 -0.030 0.000 1.018 72 N HN 0.345 nan 8.380 nan 0.000 0.457 73 N N 0.420 119.091 118.700 -0.048 0.000 2.669 73 N HA -0.192 4.549 4.740 0.002 0.000 0.266 73 N C -0.393 175.090 175.510 -0.044 0.000 1.024 73 N CA 0.247 53.270 53.050 -0.044 0.000 0.766 73 N CB -0.568 37.898 38.487 -0.036 0.000 0.898 73 N HN 0.358 nan 8.380 nan 0.000 0.548 74 M N 0.161 119.735 119.600 -0.043 0.000 2.692 74 M HA 0.091 4.572 4.480 0.002 0.000 0.372 74 M C 0.156 176.436 176.300 -0.033 0.000 1.192 74 M CA -0.263 55.005 55.300 -0.054 0.000 0.928 74 M CB 0.317 32.896 32.600 -0.035 0.000 1.366 74 M HN 0.163 nan 8.290 nan 0.000 0.517 75 N N 2.038 120.748 118.700 0.016 0.000 3.194 75 N HA 0.239 4.980 4.740 0.002 0.000 0.271 75 N C -1.263 174.333 175.510 0.142 0.000 1.308 75 N CA -0.301 52.853 53.050 0.173 0.000 1.042 75 N CB 0.407 38.999 38.487 0.177 0.000 1.310 75 N HN 0.292 nan 8.380 nan 0.000 0.502 76 K N 2.014 122.404 120.400 -0.017 0.000 2.690 76 K HA 0.218 4.540 4.320 0.002 0.000 0.264 76 K C -1.623 174.857 176.600 -0.199 0.000 1.040 76 K CA -0.430 55.845 56.287 -0.020 0.000 0.946 76 K CB 1.037 33.506 32.500 -0.051 0.000 1.268 76 K HN 0.142 nan 8.250 nan 0.000 0.473 77 Y N 0.465 120.785 120.300 0.032 0.000 2.587 77 Y HA 0.244 4.795 4.550 0.002 0.000 0.337 77 Y C 1.062 176.974 175.900 0.020 0.000 1.065 77 Y CA -0.681 57.443 58.100 0.040 0.000 1.126 77 Y CB 1.249 39.737 38.460 0.047 0.000 1.279 77 Y HN 0.494 nan 8.280 nan 0.000 0.489 78 D N -0.176 120.348 120.400 0.207 0.000 2.262 78 D HA 0.002 4.644 4.640 0.002 0.000 0.212 78 D C -0.780 175.443 176.300 -0.128 0.000 0.964 78 D CA 1.379 55.401 54.000 0.036 0.000 0.875 78 D CB 0.378 41.251 40.800 0.122 0.000 0.996 78 D HN 0.363 nan 8.370 nan 0.000 0.497 79 Y N -0.227 120.169 120.300 0.161 0.000 2.470 79 Y HA 0.398 4.949 4.550 0.002 0.000 0.341 79 Y C -0.407 175.535 175.900 0.070 0.000 1.021 79 Y CA -0.943 57.221 58.100 0.107 0.000 1.025 79 Y CB 2.201 40.692 38.460 0.050 0.000 1.266 79 Y HN -0.412 nan 8.280 nan 0.000 0.448 80 V N 4.725 124.753 119.914 0.189 0.000 2.459 80 V HA 0.453 4.575 4.120 0.002 0.000 0.295 80 V C -1.013 175.187 176.094 0.177 0.000 1.029 80 V CA -0.703 61.609 62.300 0.019 0.000 0.874 80 V CB 1.735 33.450 31.823 -0.181 0.000 0.985 80 V HN 0.521 nan 8.190 nan 0.000 0.438 81 L N 5.001 126.283 121.223 0.097 0.000 2.341 81 L HA 0.826 5.167 4.340 0.002 0.000 0.278 81 L C -0.043 176.922 176.870 0.158 0.000 1.005 81 L CA 0.516 55.442 54.840 0.144 0.000 0.818 81 L CB 1.914 43.998 42.059 0.040 0.000 1.259 81 L HN 0.748 nan 8.230 nan 0.000 0.418 82 T N 3.204 117.916 114.554 0.264 0.000 2.907 82 T HA 0.940 5.292 4.350 0.002 0.000 0.292 82 T C -0.207 174.620 174.700 0.211 0.000 1.043 82 T CA -0.096 62.160 62.100 0.260 0.000 1.003 82 T CB 1.868 71.020 68.868 0.474 0.000 1.084 82 T HN 0.910 nan 8.240 nan 0.000 0.483 83 G N -0.027 108.902 108.800 0.215 0.000 2.772 83 G HA2 0.445 4.406 3.960 0.002 0.000 0.284 83 G HA3 0.445 4.406 3.960 0.002 0.000 0.284 83 G C -1.307 173.759 174.900 0.277 0.000 1.217 83 G CA -0.824 44.412 45.100 0.225 0.000 0.831 83 G HN 0.697 nan 8.290 nan 0.000 0.523 84 Y N 1.533 121.917 120.300 0.139 0.000 2.916 84 Y HA 0.317 4.868 4.550 0.002 0.000 0.344 84 Y C -0.263 175.739 175.900 0.169 0.000 1.282 84 Y CA 1.311 59.495 58.100 0.141 0.000 1.604 84 Y CB 0.229 38.745 38.460 0.094 0.000 1.207 84 Y HN 0.340 nan 8.280 nan 0.000 0.561 85 T N 7.930 122.294 114.554 -0.316 0.000 3.109 85 T HA 0.295 4.646 4.350 0.002 0.000 0.311 85 T C 0.461 174.972 174.700 -0.314 0.000 1.011 85 T CA -0.936 61.034 62.100 -0.216 0.000 1.026 85 T CB 1.697 70.618 68.868 0.089 0.000 1.047 85 T HN 0.661 nan 8.240 nan 0.000 0.448 86 R N 1.249 121.554 120.500 -0.324 0.000 2.057 86 R HA 0.087 4.428 4.340 0.002 0.000 0.224 86 R C 0.699 176.981 176.300 -0.031 0.000 1.136 86 R CA 0.480 56.477 56.100 -0.172 0.000 0.968 86 R CB 0.091 30.324 30.300 -0.111 0.000 0.863 86 R HN 0.639 nan 8.270 nan 0.000 0.433 87 D N 1.297 121.693 120.400 -0.006 0.000 2.350 87 D HA -0.044 4.597 4.640 0.002 0.000 0.249 87 D C 0.771 177.112 176.300 0.068 0.000 1.119 87 D CA 0.189 54.211 54.000 0.037 0.000 0.886 87 D CB 1.533 42.353 40.800 0.033 0.000 1.195 87 D HN -0.021 nan 8.370 nan 0.000 0.437 88 K N 1.938 122.366 120.400 0.048 0.000 2.063 88 K HA -0.144 4.178 4.320 0.002 0.000 0.208 88 K C 1.706 178.323 176.600 0.028 0.000 1.048 88 K CA 1.255 57.559 56.287 0.028 0.000 0.928 88 K CB 0.080 32.594 32.500 0.023 0.000 0.713 88 K HN 0.217 nan 8.250 nan 0.000 0.442 89 S N 0.197 115.929 115.700 0.053 0.000 2.402 89 S HA -0.096 4.375 4.470 0.002 0.000 0.229 89 S C 1.410 176.061 174.600 0.084 0.000 1.021 89 S CA 0.930 59.161 58.200 0.052 0.000 0.974 89 S CB -0.341 62.895 63.200 0.060 0.000 0.800 89 S HN 0.382 nan 8.310 nan 0.000 0.484 90 F N 1.828 121.751 119.950 -0.046 0.000 2.234 90 F HA 0.037 4.565 4.527 0.002 0.000 0.299 90 F C 1.764 177.515 175.800 -0.082 0.000 1.087 90 F CA 0.527 58.493 58.000 -0.056 0.000 1.340 90 F CB -0.261 38.708 39.000 -0.051 0.000 1.031 90 F HN 0.144 nan 8.300 nan 0.000 0.500 91 L N 0.427 121.633 121.223 -0.030 0.000 2.109 91 L HA 0.063 4.404 4.340 0.002 0.000 0.207 91 L C 2.367 179.114 176.870 -0.206 0.000 1.086 91 L CA 2.059 56.797 54.840 -0.170 0.000 0.760 91 L CB -1.696 40.261 42.059 -0.170 0.000 0.910 91 L HN 0.136 nan 8.230 nan 0.000 0.437 92 A N -0.901 121.836 122.820 -0.139 0.000 1.898 92 A HA -0.229 4.092 4.320 0.002 0.000 0.216 92 A C 2.263 179.748 177.584 -0.166 0.000 1.181 92 A CA 1.975 53.934 52.037 -0.130 0.000 0.620 92 A CB -0.590 18.364 19.000 -0.076 0.000 0.819 92 A HN 0.462 nan 8.150 nan 0.000 0.442 93 M N 0.207 119.699 119.600 -0.181 0.000 2.065 93 M HA -0.111 4.371 4.480 0.002 0.000 0.259 93 M C 1.991 178.090 176.300 -0.335 0.000 1.069 93 M CA 1.921 57.090 55.300 -0.218 0.000 1.110 93 M CB -1.021 31.463 32.600 -0.193 0.000 1.328 93 M HN 0.138 nan 8.290 nan 0.000 0.405 94 V N -0.817 118.810 119.914 -0.477 0.000 2.278 94 V HA -0.335 3.787 4.120 0.002 0.000 0.251 94 V C 2.451 178.299 176.094 -0.410 0.000 1.062 94 V CA 1.958 63.952 62.300 -0.510 0.000 1.038 94 V CB -1.264 30.254 31.823 -0.509 0.000 0.646 94 V HN 0.417 nan 8.190 nan 0.000 0.447 95 V N 0.193 119.917 119.914 -0.317 0.000 2.214 95 V HA -0.352 3.769 4.120 0.002 0.000 0.247 95 V C 2.358 178.302 176.094 -0.250 0.000 1.051 95 V CA 2.595 64.743 62.300 -0.254 0.000 1.003 95 V CB -0.771 30.952 31.823 -0.168 0.000 0.635 95 V HN 0.596 nan 8.190 nan 0.000 0.447 96 D N -0.431 119.845 120.400 -0.207 0.000 2.192 96 D HA -0.228 4.413 4.640 0.002 0.000 0.189 96 D C 1.843 177.992 176.300 -0.252 0.000 1.007 96 D CA 1.900 55.795 54.000 -0.176 0.000 0.859 96 D CB -0.410 40.311 40.800 -0.133 0.000 0.936 96 D HN 0.406 nan 8.370 nan 0.000 0.447 97 I N 0.172 120.512 120.570 -0.383 0.000 2.226 97 I HA -0.210 3.961 4.170 0.002 0.000 0.245 97 I C 2.492 178.322 176.117 -0.478 0.000 1.100 97 I CA 0.654 61.586 61.300 -0.613 0.000 1.374 97 I CB -0.328 37.205 38.000 -0.779 0.000 1.057 97 I HN -0.097 nan 8.210 nan 0.000 0.413 98 V N -0.261 119.388 119.914 -0.442 0.000 2.343 98 V HA -0.317 3.804 4.120 0.002 0.000 0.247 98 V C 2.445 178.389 176.094 -0.251 0.000 1.051 98 V CA 1.750 63.793 62.300 -0.429 0.000 1.036 98 V CB -0.740 30.686 31.823 -0.662 0.000 0.654 98 V HN 0.477 nan 8.190 nan 0.000 0.451 99 Q N -0.291 119.387 119.800 -0.205 0.000 2.002 99 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 99 Q C 2.449 178.399 176.000 -0.083 0.000 0.988 99 Q CA 2.379 58.114 55.803 -0.114 0.000 0.843 99 Q CB -0.173 28.507 28.738 -0.096 0.000 0.908 99 Q HN 0.737 nan 8.270 nan 0.000 0.420 100 E N 0.245 120.390 120.200 -0.092 0.000 2.051 100 E HA -0.200 4.151 4.350 0.002 0.000 0.192 100 E C 2.159 178.755 176.600 -0.007 0.000 0.991 100 E CA 0.860 57.245 56.400 -0.025 0.000 0.799 100 E CB -0.132 29.585 29.700 0.029 0.000 0.748 100 E HN 0.305 nan 8.360 nan 0.000 0.449 101 L N 0.466 121.657 121.223 -0.052 0.000 2.089 101 L HA -0.231 4.110 4.340 0.002 0.000 0.213 101 L C 2.568 179.443 176.870 0.007 0.000 1.079 101 L CA 1.429 56.271 54.840 0.003 0.000 0.758 101 L CB -0.304 41.724 42.059 -0.051 0.000 0.891 101 L HN 0.059 nan 8.230 nan 0.000 0.433 102 K N -0.780 119.607 120.400 -0.023 0.000 2.444 102 K HA -0.078 4.244 4.320 0.002 0.000 0.193 102 K C 1.867 178.469 176.600 0.003 0.000 1.024 102 K CA 0.200 56.484 56.287 -0.006 0.000 1.077 102 K CB 0.256 32.751 32.500 -0.010 0.000 0.833 102 K HN 0.218 nan 8.250 nan 0.000 0.517 103 Q N -0.416 119.387 119.800 0.005 0.000 2.281 103 Q HA 0.043 4.385 4.340 0.002 0.000 0.215 103 Q C 0.983 176.995 176.000 0.020 0.000 0.867 103 Q CA 0.221 56.030 55.803 0.011 0.000 0.940 103 Q CB 0.793 29.536 28.738 0.009 0.000 1.111 103 Q HN 0.226 nan 8.270 nan 0.000 0.513 104 Q N 0.081 119.898 119.800 0.029 0.000 2.352 104 Q HA 0.125 4.466 4.340 0.002 0.000 0.212 104 Q C -0.266 175.751 176.000 0.029 0.000 0.888 104 Q CA 0.355 56.181 55.803 0.037 0.000 0.934 104 Q CB 0.842 29.619 28.738 0.064 0.000 1.093 104 Q HN 0.125 nan 8.270 nan 0.000 0.523 105 N N -0.212 118.503 118.700 0.024 0.000 2.969 105 N HA 0.170 4.911 4.740 0.002 0.000 0.230 105 N C -2.574 172.943 175.510 0.011 0.000 1.397 105 N CA -1.039 52.022 53.050 0.018 0.000 0.762 105 N CB 1.188 39.690 38.487 0.024 0.000 1.495 105 N HN -0.268 nan 8.380 nan 0.000 0.583 106 P HA -0.077 nan 4.420 nan 0.000 0.224 106 P C 0.943 178.246 177.300 0.005 0.000 1.142 106 P CA 0.881 63.986 63.100 0.009 0.000 0.778 106 P CB 0.248 31.953 31.700 0.008 0.000 0.764 107 R N -1.303 119.196 120.500 -0.002 0.000 2.300 107 R HA 0.139 4.480 4.340 0.002 0.000 0.199 107 R C 0.810 177.086 176.300 -0.039 0.000 0.920 107 R CA -0.373 55.718 56.100 -0.015 0.000 1.046 107 R CB -0.537 29.753 30.300 -0.016 0.000 0.984 107 R HN 0.262 nan 8.270 nan 0.000 0.493 108 L N 1.585 122.793 121.223 -0.025 0.000 2.543 108 L HA -0.036 4.305 4.340 0.002 0.000 0.285 108 L C -0.513 176.335 176.870 -0.036 0.000 1.236 108 L CA 0.340 55.158 54.840 -0.037 0.000 0.871 108 L CB 0.786 42.851 42.059 0.010 0.000 1.121 108 L HN -0.229 nan 8.230 nan 0.000 0.501 109 V N 6.129 125.987 119.914 -0.092 0.000 2.304 109 V HA 0.109 4.230 4.120 0.002 0.000 0.278 109 V C -0.489 175.715 176.094 0.183 0.000 1.018 109 V CA -0.353 61.946 62.300 -0.002 0.000 0.814 109 V CB 0.764 32.513 31.823 -0.124 0.000 1.021 109 V HN 0.608 nan 8.190 nan 0.000 0.440 110 Y N 5.175 125.499 120.300 0.041 0.000 2.636 110 Y HA 0.406 4.957 4.550 0.002 0.000 0.341 110 Y C 0.254 176.195 175.900 0.068 0.000 1.169 110 Y CA -0.819 57.309 58.100 0.046 0.000 1.498 110 Y CB 0.843 39.310 38.460 0.011 0.000 1.362 110 Y HN 0.422 nan 8.280 nan 0.000 0.494 111 V N 6.798 126.811 119.914 0.166 0.000 2.409 111 V HA -0.130 3.991 4.120 0.002 0.000 0.270 111 V C 0.307 176.327 176.094 -0.124 0.000 1.019 111 V CA 0.007 62.313 62.300 0.010 0.000 1.066 111 V CB -0.315 31.547 31.823 0.065 0.000 1.021 111 V HN 0.872 nan 8.190 nan 0.000 0.476 112 C N 5.414 124.506 119.300 -0.346 0.000 2.322 112 C HA 0.672 5.133 4.460 0.002 0.000 0.324 112 C C -0.271 174.655 174.990 -0.108 0.000 1.284 112 C CA -0.640 58.167 59.018 -0.351 0.000 1.606 112 C CB 0.803 28.097 27.740 -0.744 0.000 2.251 112 C HN 0.926 nan 8.230 nan 0.000 0.502 113 D N 6.253 126.656 120.400 0.005 0.000 2.446 113 D HA 0.444 5.085 4.640 0.002 0.000 0.251 113 D C -2.559 173.730 176.300 -0.017 0.000 1.137 113 D CA -1.429 52.576 54.000 0.009 0.000 0.890 113 D CB 1.139 41.974 40.800 0.057 0.000 1.071 113 D HN 0.388 nan 8.370 nan 0.000 0.528 114 P HA -0.099 nan 4.420 nan 0.000 0.258 114 P C 0.690 177.805 177.300 -0.310 0.000 1.172 114 P CA -0.007 62.750 63.100 -0.572 0.000 0.762 114 P CB 0.957 32.303 31.700 -0.589 0.000 0.764 115 V N 5.321 125.100 119.914 -0.226 0.000 3.570 115 V HA -0.096 4.025 4.120 0.002 0.000 0.293 115 V C 1.297 177.436 176.094 0.074 0.000 1.237 115 V CA 0.878 63.246 62.300 0.114 0.000 1.226 115 V CB -1.307 30.687 31.823 0.285 0.000 1.028 115 V HN 0.350 nan 8.190 nan 0.000 0.430 116 L N 1.616 122.781 121.223 -0.097 0.000 1.970 116 L HA 0.290 4.632 4.340 0.002 0.000 0.212 116 L C 1.404 178.227 176.870 -0.077 0.000 1.071 116 L CA 2.119 56.935 54.840 -0.039 0.000 0.751 116 L CB -1.712 40.318 42.059 -0.049 0.000 0.889 116 L HN 0.709 nan 8.230 nan 0.000 0.432 117 G N -2.168 106.491 108.800 -0.235 0.000 2.369 117 G HA2 0.293 4.254 3.960 0.002 0.000 0.307 117 G HA3 0.293 4.254 3.960 0.002 0.000 0.307 117 G C -1.621 172.773 174.900 -0.843 0.000 1.327 117 G CA -0.015 44.602 45.100 -0.805 0.000 0.963 117 G HN 0.185 nan 8.290 nan 0.000 0.590 118 D N -1.168 118.450 120.400 -1.303 0.000 3.236 118 D HA 0.625 5.266 4.640 0.002 0.000 0.325 118 D C -0.976 174.896 176.300 -0.714 0.000 1.352 118 D CA -0.442 53.109 54.000 -0.749 0.000 0.979 118 D CB 1.071 41.693 40.800 -0.296 0.000 1.410 118 D HN 0.501 nan 8.370 nan 0.000 0.588 119 K N 0.558 120.815 120.400 -0.239 0.000 2.345 119 K HA 0.362 4.683 4.320 0.002 0.000 0.255 119 K C -0.377 176.309 176.600 0.142 0.000 0.934 119 K CA -0.740 55.511 56.287 -0.060 0.000 0.801 119 K CB 2.600 35.122 32.500 0.036 0.000 1.137 119 K HN 0.588 nan 8.250 nan 0.000 0.424 120 W N 3.840 125.129 121.300 -0.019 0.000 3.330 120 W HA 0.142 4.803 4.660 0.002 0.000 0.243 120 W C 0.083 176.596 176.519 -0.010 0.000 0.954 120 W CA 0.051 57.391 57.345 -0.007 0.000 2.074 120 W CB 0.495 29.957 29.460 0.003 0.000 1.096 120 W HN 0.468 nan 8.180 nan 0.000 0.643 121 D N 0.674 121.089 120.400 0.025 0.000 3.168 121 D HA 0.269 4.910 4.640 0.002 0.000 0.255 121 D C 1.161 177.430 176.300 -0.052 0.000 1.314 121 D CA 0.922 54.841 54.000 -0.135 0.000 0.900 121 D CB 0.022 40.310 40.800 -0.854 0.000 1.072 121 D HN 0.564 nan 8.370 nan 0.000 0.487 122 G N 1.421 110.261 108.800 0.067 0.000 4.039 122 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 122 G HA3 -0.272 3.689 3.960 0.002 0.000 0.220 122 G C 0.494 175.415 174.900 0.034 0.000 1.391 122 G CA -0.129 44.998 45.100 0.047 0.000 0.920 122 G HN 0.453 nan 8.290 nan 0.000 0.599 123 E N 2.185 122.377 120.200 -0.014 0.000 2.398 123 E HA 0.449 4.800 4.350 0.002 0.000 0.263 123 E C 0.595 177.208 176.600 0.022 0.000 1.046 123 E CA 0.709 57.116 56.400 0.012 0.000 0.908 123 E CB 0.977 30.658 29.700 -0.032 0.000 0.963 123 E HN 0.663 nan 8.360 nan 0.000 0.431 124 G N 0.684 109.569 108.800 0.141 0.000 2.416 124 G HA2 0.407 4.368 3.960 0.002 0.000 0.324 124 G HA3 0.407 4.368 3.960 0.002 0.000 0.324 124 G C -0.593 174.197 174.900 -0.183 0.000 1.194 124 G CA -0.375 44.733 45.100 0.014 0.000 0.922 124 G HN 0.376 nan 8.290 nan 0.000 0.467 125 S N 2.303 117.627 115.700 -0.628 0.000 2.568 125 S HA 0.731 5.203 4.470 0.002 0.000 0.293 125 S C 0.134 174.345 174.600 -0.649 0.000 1.089 125 S CA -0.851 57.135 58.200 -0.358 0.000 0.945 125 S CB 1.695 64.859 63.200 -0.060 0.000 1.077 125 S HN 0.508 nan 8.310 nan 0.000 0.485 126 M N 1.794 121.263 119.600 -0.217 0.000 2.163 126 M HA 0.273 4.754 4.480 0.002 0.000 0.305 126 M C -0.599 175.735 176.300 0.056 0.000 1.166 126 M CA -0.022 55.187 55.300 -0.151 0.000 1.132 126 M CB 0.387 33.029 32.600 0.070 0.000 1.413 126 M HN 0.826 nan 8.290 nan 0.000 0.478 127 Y N 0.824 121.138 120.300 0.024 0.000 2.672 127 Y HA 0.443 4.994 4.550 0.002 0.000 0.272 127 Y C -0.492 175.514 175.900 0.178 0.000 1.055 127 Y CA -0.871 57.275 58.100 0.075 0.000 1.151 127 Y CB 0.615 39.104 38.460 0.047 0.000 1.190 127 Y HN 0.470 nan 8.280 nan 0.000 0.574 128 V N -4.305 115.769 119.914 0.265 0.000 3.301 128 V HA 0.509 4.630 4.120 0.002 0.000 0.291 128 V C -3.007 173.168 176.094 0.136 0.000 1.549 128 V CA -2.845 59.568 62.300 0.188 0.000 1.061 128 V CB 0.813 32.738 31.823 0.170 0.000 1.154 128 V HN -0.149 nan 8.190 nan 0.000 0.466 129 P HA 0.087 nan 4.420 nan 0.000 0.267 129 P C 0.277 177.631 177.300 0.090 0.000 1.195 129 P CA 0.328 63.480 63.100 0.087 0.000 0.773 129 P CB 0.331 32.073 31.700 0.071 0.000 0.837 130 E N 1.389 121.635 120.200 0.077 0.000 2.382 130 E HA -0.077 4.275 4.350 0.002 0.000 0.190 130 E C -0.407 176.233 176.600 0.065 0.000 1.125 130 E CA 0.341 56.784 56.400 0.072 0.000 0.929 130 E CB -0.178 29.558 29.700 0.061 0.000 1.053 130 E HN 0.327 nan 8.360 nan 0.000 0.475 131 D N 0.173 120.614 120.400 0.069 0.000 2.881 131 D HA 0.003 4.644 4.640 0.002 0.000 0.325 131 D C 0.599 176.940 176.300 0.068 0.000 1.621 131 D CA -0.054 53.982 54.000 0.060 0.000 0.785 131 D CB 0.483 41.310 40.800 0.045 0.000 1.233 131 D HN 0.201 nan 8.370 nan 0.000 0.447 132 L N 0.461 121.743 121.223 0.098 0.000 2.298 132 L HA 0.121 4.462 4.340 0.002 0.000 0.209 132 L C 1.853 178.836 176.870 0.189 0.000 1.084 132 L CA 0.747 55.665 54.840 0.130 0.000 0.816 132 L CB 0.079 42.245 42.059 0.178 0.000 0.967 132 L HN 0.043 nan 8.230 nan 0.000 0.460 133 L N 0.730 122.056 121.223 0.172 0.000 1.976 133 L HA -0.039 4.303 4.340 0.002 0.000 0.209 133 L C -0.638 176.309 176.870 0.128 0.000 1.071 133 L CA 2.012 56.955 54.840 0.172 0.000 0.746 133 L CB -1.731 40.390 42.059 0.104 0.000 0.890 133 L HN 0.099 nan 8.230 nan 0.000 0.432 134 P HA -0.171 nan 4.420 nan 0.000 0.221 134 P C 1.530 178.856 177.300 0.043 0.000 1.141 134 P CA 1.500 64.632 63.100 0.053 0.000 0.794 134 P CB -0.034 31.689 31.700 0.039 0.000 0.764 135 V N -3.296 116.644 119.914 0.043 0.000 2.581 135 V HA -0.110 4.011 4.120 0.002 0.000 0.240 135 V C 1.985 178.065 176.094 -0.023 0.000 1.054 135 V CA 1.016 63.305 62.300 -0.018 0.000 1.076 135 V CB -1.443 30.332 31.823 -0.078 0.000 0.748 135 V HN 0.018 nan 8.190 nan 0.000 0.474 136 Y N 1.140 121.454 120.300 0.023 0.000 2.274 136 Y HA -0.192 4.359 4.550 0.002 0.000 0.290 136 Y C 2.589 178.497 175.900 0.014 0.000 1.145 136 Y CA 1.692 59.806 58.100 0.024 0.000 1.203 136 Y CB -0.019 38.456 38.460 0.026 0.000 0.984 136 Y HN 0.187 nan 8.280 nan 0.000 0.533 137 K N -0.230 120.268 120.400 0.165 0.000 1.973 137 K HA -0.222 4.099 4.320 0.002 0.000 0.210 137 K C 1.870 178.508 176.600 0.063 0.000 1.045 137 K CA 1.892 58.235 56.287 0.094 0.000 0.937 137 K CB -0.178 32.359 32.500 0.062 0.000 0.721 137 K HN 0.127 nan 8.250 nan 0.000 0.438 138 E N 0.120 120.346 120.200 0.043 0.000 2.340 138 E HA -0.001 4.350 4.350 0.002 0.000 0.194 138 E C 1.112 177.723 176.600 0.019 0.000 0.996 138 E CA 0.681 57.097 56.400 0.027 0.000 0.869 138 E CB 0.526 30.237 29.700 0.018 0.000 0.835 138 E HN 0.078 nan 8.360 nan 0.000 0.493 139 K N -1.018 119.387 120.400 0.008 0.000 2.425 139 K HA 0.172 4.493 4.320 0.002 0.000 0.201 139 K C 1.293 177.897 176.600 0.006 0.000 1.128 139 K CA 0.221 56.504 56.287 -0.006 0.000 1.000 139 K CB 1.364 33.843 32.500 -0.035 0.000 0.961 139 K HN -0.011 nan 8.250 nan 0.000 0.555 140 V N 0.644 120.569 119.914 0.018 0.000 2.484 140 V HA -0.089 4.033 4.120 0.002 0.000 0.236 140 V C 2.167 178.348 176.094 0.145 0.000 1.062 140 V CA 0.781 63.130 62.300 0.082 0.000 1.081 140 V CB -0.051 31.757 31.823 -0.025 0.000 0.751 140 V HN -0.137 nan 8.190 nan 0.000 0.484 141 V N 0.866 120.862 119.914 0.137 0.000 2.392 141 V HA -0.132 3.989 4.120 0.002 0.000 0.249 141 V C -0.188 175.935 176.094 0.048 0.000 1.059 141 V CA 2.345 64.690 62.300 0.076 0.000 1.051 141 V CB -1.748 30.117 31.823 0.069 0.000 0.658 141 V HN 0.473 nan 8.190 nan 0.000 0.455 142 P HA -0.116 nan 4.420 nan 0.000 0.218 142 P C 1.950 179.287 177.300 0.061 0.000 1.149 142 P CA 1.264 64.393 63.100 0.047 0.000 0.817 142 P CB 0.035 31.759 31.700 0.040 0.000 0.785 143 L N -1.779 119.500 121.223 0.093 0.000 2.270 143 L HA 0.108 4.449 4.340 0.002 0.000 0.210 143 L C 1.009 177.998 176.870 0.197 0.000 1.104 143 L CA 0.077 55.002 54.840 0.143 0.000 0.804 143 L CB -0.614 41.550 42.059 0.174 0.000 0.937 143 L HN -0.087 nan 8.230 nan 0.000 0.450 144 A N -0.142 122.732 122.820 0.091 0.000 2.407 144 A HA 0.042 4.363 4.320 0.002 0.000 0.248 144 A C 0.392 177.948 177.584 -0.046 0.000 1.082 144 A CA -0.164 51.794 52.037 -0.131 0.000 0.785 144 A CB 0.180 18.940 19.000 -0.399 0.000 1.020 144 A HN 0.288 nan 8.150 nan 0.000 0.489 145 D N 0.457 120.834 120.400 -0.039 0.000 2.389 145 D HA 0.242 4.884 4.640 0.002 0.000 0.206 145 D C -0.144 176.161 176.300 0.007 0.000 1.055 145 D CA 0.924 54.936 54.000 0.019 0.000 0.856 145 D CB 0.428 41.263 40.800 0.060 0.000 0.957 145 D HN 0.489 nan 8.370 nan 0.000 0.509 146 I N 1.252 121.789 120.570 -0.055 0.000 2.722 146 I HA 0.294 4.466 4.170 0.002 0.000 0.292 146 I C -1.078 174.980 176.117 -0.097 0.000 1.267 146 I CA -0.942 60.335 61.300 -0.039 0.000 1.036 146 I CB 2.748 40.754 38.000 0.009 0.000 1.281 146 I HN -0.222 nan 8.210 nan 0.000 0.423 147 I N 1.425 121.954 120.570 -0.068 0.000 2.828 147 I HA 0.679 4.850 4.170 0.002 0.000 0.302 147 I C -0.032 176.075 176.117 -0.018 0.000 1.101 147 I CA -0.500 60.756 61.300 -0.073 0.000 1.031 147 I CB 2.489 40.431 38.000 -0.096 0.000 1.231 147 I HN 0.586 nan 8.210 nan 0.000 0.427 148 T N 0.589 115.145 114.554 0.002 0.000 3.483 148 T HA 0.501 4.853 4.350 0.002 0.000 0.258 148 T C -2.517 172.182 174.700 -0.002 0.000 1.013 148 T CA -1.559 60.578 62.100 0.062 0.000 1.078 148 T CB -0.312 68.667 68.868 0.185 0.000 1.111 148 T HN 0.397 nan 8.240 nan 0.000 0.538 149 P HA 0.158 nan 4.420 nan 0.000 0.272 149 P C -0.069 177.193 177.300 -0.063 0.000 1.243 149 P CA -0.012 63.049 63.100 -0.066 0.000 0.803 149 P CB 0.433 32.089 31.700 -0.073 0.000 0.974 150 N N -1.798 116.865 118.700 -0.061 0.000 2.701 150 N HA 0.177 4.918 4.740 0.002 0.000 0.290 150 N C 0.774 176.264 175.510 -0.033 0.000 1.338 150 N CA -0.694 52.318 53.050 -0.063 0.000 0.799 150 N CB 0.184 38.629 38.487 -0.070 0.000 1.491 150 N HN 0.302 nan 8.380 nan 0.000 0.540 151 Q N -0.716 119.071 119.800 -0.021 0.000 1.998 151 Q HA -0.212 4.129 4.340 0.002 0.000 0.209 151 Q C 1.361 177.356 176.000 -0.009 0.000 1.002 151 Q CA 2.108 57.899 55.803 -0.020 0.000 0.858 151 Q CB -0.368 28.365 28.738 -0.009 0.000 0.932 151 Q HN 0.648 nan 8.270 nan 0.000 0.416 152 F N 1.350 121.238 119.950 -0.104 0.000 2.115 152 F HA -0.272 4.256 4.527 0.002 0.000 0.300 152 F C 1.958 177.685 175.800 -0.120 0.000 1.092 152 F CA 2.240 60.171 58.000 -0.115 0.000 1.245 152 F CB 0.012 38.929 39.000 -0.138 0.000 0.995 152 F HN 0.246 nan 8.300 nan 0.000 0.481 153 E N -0.164 120.101 120.200 0.108 0.000 2.086 153 E HA -0.034 4.317 4.350 0.002 0.000 0.190 153 E C 2.426 178.982 176.600 -0.074 0.000 0.975 153 E CA 0.713 57.118 56.400 0.009 0.000 0.813 153 E CB -0.665 29.016 29.700 -0.032 0.000 0.768 153 E HN 0.391 nan 8.360 nan 0.000 0.457 154 A N 2.285 125.061 122.820 -0.073 0.000 1.903 154 A HA -0.331 3.990 4.320 0.002 0.000 0.219 154 A C 2.052 179.573 177.584 -0.106 0.000 1.191 154 A CA 2.147 54.132 52.037 -0.086 0.000 0.638 154 A CB -0.686 18.269 19.000 -0.075 0.000 0.823 154 A HN 0.262 nan 8.150 nan 0.000 0.451 155 E N -0.146 119.970 120.200 -0.140 0.000 2.058 155 E HA -0.168 4.183 4.350 0.002 0.000 0.194 155 E C 1.925 178.428 176.600 -0.161 0.000 0.997 155 E CA 1.334 57.629 56.400 -0.174 0.000 0.801 155 E CB -0.375 29.169 29.700 -0.259 0.000 0.746 155 E HN 0.654 nan 8.360 nan 0.000 0.450 156 L N 0.553 121.671 121.223 -0.174 0.000 2.265 156 L HA -0.132 4.210 4.340 0.002 0.000 0.215 156 L C 1.770 178.596 176.870 -0.074 0.000 1.117 156 L CA 0.677 55.440 54.840 -0.127 0.000 0.782 156 L CB -0.309 41.688 42.059 -0.104 0.000 0.914 156 L HN 0.164 nan 8.230 nan 0.000 0.441 157 L N -0.578 120.601 121.223 -0.073 0.000 2.737 157 L HA 0.076 4.417 4.340 0.002 0.000 0.236 157 L C 1.216 178.058 176.870 -0.048 0.000 1.219 157 L CA -0.003 54.807 54.840 -0.050 0.000 1.021 157 L CB -0.231 41.792 42.059 -0.060 0.000 1.291 157 L HN 0.266 nan 8.230 nan 0.000 0.470 158 S N -3.349 112.319 115.700 -0.054 0.000 2.874 158 S HA 0.261 4.732 4.470 0.002 0.000 0.271 158 S C 1.323 175.897 174.600 -0.043 0.000 1.061 158 S CA 0.417 58.589 58.200 -0.046 0.000 1.029 158 S CB 1.126 64.292 63.200 -0.056 0.000 0.925 158 S HN 0.272 nan 8.310 nan 0.000 0.459 159 G N 1.739 110.504 108.800 -0.059 0.000 2.175 159 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 159 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 159 G C 0.441 175.307 174.900 -0.057 0.000 0.982 159 G CA 0.403 45.471 45.100 -0.053 0.000 0.641 159 G HN 0.554 nan 8.290 nan 0.000 0.527 160 R N 0.351 120.811 120.500 -0.066 0.000 2.641 160 R HA 0.867 5.209 4.340 0.002 0.000 0.197 160 R C 0.046 176.280 176.300 -0.111 0.000 1.408 160 R CA 0.296 56.358 56.100 -0.064 0.000 1.040 160 R CB 0.330 30.601 30.300 -0.048 0.000 2.279 160 R HN 0.351 nan 8.270 nan 0.000 0.520 161 K N -0.269 120.043 120.400 -0.147 0.000 2.639 161 K HA 0.314 4.636 4.320 0.002 0.000 0.279 161 K C -1.624 174.747 176.600 -0.381 0.000 0.976 161 K CA -0.589 55.541 56.287 -0.262 0.000 0.861 161 K CB 0.950 33.286 32.500 -0.273 0.000 1.436 161 K HN 0.244 nan 8.250 nan 0.000 0.400 162 I N 3.857 124.177 120.570 -0.418 0.000 2.378 162 I HA 0.298 4.469 4.170 0.002 0.000 0.291 162 I C 0.123 175.977 176.117 -0.438 0.000 0.992 162 I CA -0.292 60.794 61.300 -0.356 0.000 1.154 162 I CB 0.944 38.841 38.000 -0.171 0.000 1.315 162 I HN 0.809 nan 8.210 nan 0.000 0.448 163 H N 2.106 121.165 119.070 -0.019 0.000 3.255 163 H HA 0.200 4.757 4.556 0.002 0.000 0.256 163 H C 0.667 175.991 175.328 -0.006 0.000 1.049 163 H CA 0.037 56.078 56.048 -0.012 0.000 1.202 163 H CB 0.928 30.683 29.762 -0.012 0.000 1.497 163 H HN 0.658 nan 8.280 nan 0.000 0.503 164 S N -0.930 114.822 115.700 0.085 0.000 2.720 164 S HA 0.098 4.569 4.470 0.002 0.000 0.287 164 S C 0.583 175.199 174.600 0.026 0.000 1.168 164 S CA -0.856 57.377 58.200 0.055 0.000 0.832 164 S CB 2.221 65.456 63.200 0.058 0.000 1.166 164 S HN 0.048 nan 8.310 nan 0.000 0.493 165 Q N 0.394 120.208 119.800 0.024 0.000 2.230 165 Q HA -0.029 4.312 4.340 0.002 0.000 0.202 165 Q C 1.260 177.270 176.000 0.017 0.000 0.963 165 Q CA 1.344 57.158 55.803 0.018 0.000 0.866 165 Q CB -0.201 28.549 28.738 0.020 0.000 0.931 165 Q HN 0.886 nan 8.270 nan 0.000 0.452 166 E N 0.072 120.285 120.200 0.020 0.000 2.463 166 E HA -0.080 4.271 4.350 0.002 0.000 0.191 166 E C 0.254 176.865 176.600 0.018 0.000 1.083 166 E CA 0.206 56.617 56.400 0.020 0.000 0.872 166 E CB 0.334 30.047 29.700 0.022 0.000 0.966 166 E HN 0.391 nan 8.360 nan 0.000 0.491 167 E N -1.275 118.931 120.200 0.011 0.000 2.500 167 E HA 0.154 4.505 4.350 0.002 0.000 0.217 167 E C 1.311 177.900 176.600 -0.019 0.000 0.848 167 E CA 0.342 56.741 56.400 -0.002 0.000 1.217 167 E CB 0.662 30.357 29.700 -0.009 0.000 1.217 167 E HN 0.160 nan 8.360 nan 0.000 0.573 168 A N 0.664 123.474 122.820 -0.015 0.000 2.238 168 A HA 0.101 4.422 4.320 0.002 0.000 0.208 168 A C 1.751 179.333 177.584 -0.003 0.000 1.177 168 A CA 0.500 52.525 52.037 -0.020 0.000 0.804 168 A CB -0.128 18.862 19.000 -0.017 0.000 0.823 168 A HN 0.100 nan 8.150 nan 0.000 0.482 169 L N -2.268 118.961 121.223 0.009 0.000 2.470 169 L HA 0.186 4.528 4.340 0.002 0.000 0.219 169 L C 2.544 179.432 176.870 0.030 0.000 1.071 169 L CA 0.216 55.072 54.840 0.026 0.000 0.850 169 L CB -0.117 41.959 42.059 0.027 0.000 1.040 169 L HN 0.226 nan 8.230 nan 0.000 0.475 170 R N -0.398 120.113 120.500 0.017 0.000 2.057 170 R HA -0.057 4.285 4.340 0.002 0.000 0.229 170 R C 2.161 178.467 176.300 0.011 0.000 1.136 170 R CA 1.115 57.225 56.100 0.017 0.000 0.952 170 R CB -0.247 30.059 30.300 0.009 0.000 0.848 170 R HN 0.077 nan 8.270 nan 0.000 0.430 171 V N 1.133 121.041 119.914 -0.010 0.000 2.759 171 V HA -0.214 3.907 4.120 0.002 0.000 0.256 171 V C 2.182 178.261 176.094 -0.025 0.000 1.080 171 V CA 1.468 63.752 62.300 -0.027 0.000 1.101 171 V CB -0.297 31.493 31.823 -0.055 0.000 0.698 171 V HN 0.373 nan 8.190 nan 0.000 0.477 172 M N -0.739 118.856 119.600 -0.007 0.000 2.319 172 M HA -0.121 4.360 4.480 0.002 0.000 0.265 172 M C 1.697 178.036 176.300 0.066 0.000 1.068 172 M CA 1.469 56.762 55.300 -0.012 0.000 1.118 172 M CB -0.412 32.204 32.600 0.028 0.000 1.395 172 M HN 0.308 nan 8.290 nan 0.000 0.435 173 D N 0.202 120.669 120.400 0.111 0.000 2.183 173 D HA -0.083 4.558 4.640 0.002 0.000 0.203 173 D C 1.762 178.140 176.300 0.130 0.000 0.969 173 D CA 0.976 55.081 54.000 0.175 0.000 0.842 173 D CB 0.001 40.853 40.800 0.087 0.000 0.957 173 D HN 0.229 nan 8.370 nan 0.000 0.484 174 M N -0.344 119.287 119.600 0.052 0.000 2.476 174 M HA -0.011 4.471 4.480 0.002 0.000 0.262 174 M C 1.034 177.335 176.300 0.003 0.000 1.079 174 M CA 0.810 56.124 55.300 0.023 0.000 1.104 174 M CB 0.247 32.846 32.600 -0.002 0.000 1.409 174 M HN 0.032 nan 8.290 nan 0.000 0.467 175 L N -1.851 119.347 121.223 -0.042 0.000 2.249 175 L HA -0.095 4.246 4.340 0.002 0.000 0.207 175 L C 2.264 179.077 176.870 -0.095 0.000 1.090 175 L CA 0.576 55.355 54.840 -0.101 0.000 0.802 175 L CB -0.788 41.163 42.059 -0.180 0.000 0.947 175 L HN 0.280 nan 8.230 nan 0.000 0.453 176 H N -0.352 118.719 119.070 0.002 0.000 2.457 176 H HA -0.048 4.509 4.556 0.002 0.000 0.294 176 H C 2.313 177.646 175.328 0.007 0.000 1.064 176 H CA 1.499 57.551 56.048 0.006 0.000 1.330 176 H CB -0.061 29.706 29.762 0.007 0.000 1.395 176 H HN 0.364 nan 8.280 nan 0.000 0.541 177 S N 0.527 116.303 115.700 0.127 0.000 2.469 177 S HA -0.087 4.384 4.470 0.002 0.000 0.238 177 S C 2.066 176.695 174.600 0.049 0.000 0.998 177 S CA 0.823 59.066 58.200 0.073 0.000 0.957 177 S CB -0.150 63.082 63.200 0.052 0.000 0.764 177 S HN 0.365 nan 8.310 nan 0.000 0.514 178 M N 0.230 119.853 119.600 0.039 0.000 2.501 178 M HA 0.238 4.720 4.480 0.002 0.000 0.261 178 M C 1.896 178.215 176.300 0.032 0.000 1.129 178 M CA 0.886 56.201 55.300 0.026 0.000 1.126 178 M CB 0.432 33.038 32.600 0.009 0.000 1.359 178 M HN 0.583 nan 8.290 nan 0.000 0.471 179 G N -0.510 108.317 108.800 0.044 0.000 4.025 179 G HA2 -0.076 3.886 3.960 0.002 0.000 0.195 179 G HA3 -0.076 3.886 3.960 0.002 0.000 0.195 179 G C -2.375 172.561 174.900 0.060 0.000 1.546 179 G CA -0.879 44.253 45.100 0.052 0.000 1.007 179 G HN 0.165 nan 8.290 nan 0.000 0.388 180 P HA 0.220 nan 4.420 nan 0.000 0.259 180 P C -0.357 177.011 177.300 0.115 0.000 1.163 180 P CA 0.847 63.941 63.100 -0.010 0.000 0.760 180 P CB 0.484 32.119 31.700 -0.108 0.000 0.762 181 D N 0.741 121.247 120.400 0.177 0.000 2.369 181 D HA 0.045 4.687 4.640 0.002 0.000 0.211 181 D C -0.135 176.349 176.300 0.307 0.000 1.077 181 D CA 0.870 55.061 54.000 0.318 0.000 0.842 181 D CB 0.374 41.262 40.800 0.146 0.000 0.947 181 D HN 0.266 nan 8.370 nan 0.000 0.509 182 T N 0.509 115.174 114.554 0.185 0.000 2.965 182 T HA 0.428 4.779 4.350 0.002 0.000 0.306 182 T C -0.395 174.336 174.700 0.052 0.000 0.991 182 T CA -0.514 61.674 62.100 0.148 0.000 1.001 182 T CB 2.379 71.305 68.868 0.098 0.000 0.984 182 T HN -0.330 nan 8.240 nan 0.000 0.446 183 V N 3.764 123.702 119.914 0.040 0.000 2.531 183 V HA 0.711 4.832 4.120 0.002 0.000 0.301 183 V C -0.388 175.717 176.094 0.019 0.000 1.034 183 V CA -0.770 61.498 62.300 -0.052 0.000 0.865 183 V CB 1.871 33.556 31.823 -0.230 0.000 0.995 183 V HN 0.720 nan 8.190 nan 0.000 0.424 184 V N 5.375 125.309 119.914 0.033 0.000 2.823 184 V HA 0.535 4.656 4.120 0.002 0.000 0.312 184 V C -0.284 175.832 176.094 0.036 0.000 1.072 184 V CA -0.502 61.842 62.300 0.073 0.000 0.937 184 V CB 2.453 34.378 31.823 0.169 0.000 1.013 184 V HN 0.746 nan 8.190 nan 0.000 0.430 185 I N 2.627 123.207 120.570 0.015 0.000 2.661 185 I HA 0.135 4.306 4.170 0.002 0.000 0.292 185 I C 1.612 177.686 176.117 -0.072 0.000 1.189 185 I CA -0.073 61.209 61.300 -0.029 0.000 1.123 185 I CB 0.646 38.628 38.000 -0.030 0.000 1.709 185 I HN 0.773 nan 8.210 nan 0.000 0.566 186 T N 1.623 116.097 114.554 -0.133 0.000 2.960 186 T HA -0.247 4.104 4.350 0.002 0.000 0.253 186 T C 0.665 175.189 174.700 -0.293 0.000 1.014 186 T CA 2.014 63.902 62.100 -0.354 0.000 1.173 186 T CB -0.232 68.397 68.868 -0.399 0.000 0.815 186 T HN 0.671 nan 8.240 nan 0.000 0.502 187 S N -1.912 113.691 115.700 -0.162 0.000 2.587 187 S HA 0.693 5.164 4.470 0.002 0.000 0.269 187 S C -0.750 173.814 174.600 -0.059 0.000 1.154 187 S CA -1.046 57.087 58.200 -0.112 0.000 0.824 187 S CB 2.603 65.735 63.200 -0.112 0.000 1.118 187 S HN 0.247 nan 8.310 nan 0.000 0.462 188 S N -0.029 115.651 115.700 -0.033 0.000 3.407 188 S HA 0.602 5.074 4.470 0.002 0.000 0.315 188 S C -1.153 173.451 174.600 0.006 0.000 1.211 188 S CA -0.647 57.546 58.200 -0.011 0.000 1.148 188 S CB 0.450 63.642 63.200 -0.013 0.000 1.511 188 S HN 0.671 nan 8.310 nan 0.000 0.604 189 D N 0.076 120.484 120.400 0.013 0.000 2.410 189 D HA 0.225 4.866 4.640 0.002 0.000 0.275 189 D C -0.602 175.714 176.300 0.026 0.000 1.152 189 D CA -0.014 54.001 54.000 0.025 0.000 0.825 189 D CB 0.127 40.948 40.800 0.035 0.000 1.312 189 D HN 0.297 nan 8.370 nan 0.000 0.532 190 L N 1.190 122.425 121.223 0.019 0.000 2.654 190 L HA 0.318 4.659 4.340 0.002 0.000 0.271 190 L C -2.160 174.728 176.870 0.030 0.000 1.169 190 L CA -1.447 53.407 54.840 0.024 0.000 0.947 190 L CB -1.303 40.766 42.059 0.017 0.000 1.232 190 L HN -0.300 nan 8.230 nan 0.000 0.486 191 P HA 0.130 nan 4.420 nan 0.000 0.271 191 P C -0.124 177.199 177.300 0.037 0.000 1.228 191 P CA 0.079 63.201 63.100 0.036 0.000 0.797 191 P CB 0.638 32.356 31.700 0.031 0.000 0.914 192 S N -0.161 115.564 115.700 0.042 0.000 2.579 192 S HA 0.474 4.945 4.470 0.002 0.000 0.272 192 S C -2.431 172.183 174.600 0.024 0.000 1.141 192 S CA -1.303 56.922 58.200 0.041 0.000 0.843 192 S CB 0.932 64.172 63.200 0.067 0.000 1.122 192 S HN 0.100 nan 8.310 nan 0.000 0.468 193 P HA 0.032 nan 4.420 nan 0.000 0.261 193 P C -0.069 177.203 177.300 -0.046 0.000 1.277 193 P CA 1.074 64.167 63.100 -0.012 0.000 0.748 193 P CB -0.250 31.445 31.700 -0.009 0.000 1.062 194 Q N -2.566 117.204 119.800 -0.049 0.000 2.073 194 Q HA 0.403 4.744 4.340 0.002 0.000 0.215 194 Q C 0.634 176.549 176.000 -0.141 0.000 0.776 194 Q CA 0.017 55.717 55.803 -0.172 0.000 1.008 194 Q CB 1.360 29.916 28.738 -0.304 0.000 1.196 194 Q HN 0.142 nan 8.270 nan 0.000 0.458 195 G N 1.108 109.901 108.800 -0.011 0.000 2.423 195 G HA2 -0.209 3.753 3.960 0.002 0.000 0.684 195 G HA3 -0.209 3.753 3.960 0.002 0.000 0.684 195 G C 0.300 175.255 174.900 0.091 0.000 1.309 195 G CA -0.166 44.957 45.100 0.038 0.000 0.950 195 G HN 0.148 nan 8.290 nan 0.000 0.587 196 S N -0.253 115.495 115.700 0.080 0.000 2.388 196 S HA -0.090 4.381 4.470 0.002 0.000 0.223 196 S C 2.139 176.794 174.600 0.093 0.000 1.034 196 S CA 1.751 59.996 58.200 0.075 0.000 0.963 196 S CB -0.475 62.758 63.200 0.055 0.000 0.827 196 S HN 1.483 nan 8.310 nan 0.000 0.481 197 N N 1.093 119.861 118.700 0.113 0.000 2.094 197 N HA -0.207 4.534 4.740 0.002 0.000 0.191 197 N C 0.182 175.762 175.510 0.117 0.000 1.023 197 N CA 1.269 54.387 53.050 0.114 0.000 0.857 197 N CB -1.285 37.294 38.487 0.152 0.000 1.013 197 N HN 0.481 nan 8.380 nan 0.000 0.426 198 Y N 0.942 121.249 120.300 0.012 0.000 2.532 198 Y HA 0.238 4.789 4.550 0.002 0.000 0.337 198 Y C 0.091 175.997 175.900 0.010 0.000 1.274 198 Y CA -0.754 57.354 58.100 0.013 0.000 1.817 198 Y CB -0.757 37.711 38.460 0.013 0.000 1.769 198 Y HN 0.043 nan 8.280 nan 0.000 0.447 199 L N 2.661 123.903 121.223 0.033 0.000 2.476 199 L HA 0.029 4.370 4.340 0.002 0.000 0.264 199 L C 0.442 177.322 176.870 0.017 0.000 1.224 199 L CA 0.238 55.090 54.840 0.020 0.000 0.821 199 L CB 0.161 42.211 42.059 -0.016 0.000 1.101 199 L HN 0.279 nan 8.230 nan 0.000 0.488 200 I N -0.152 120.425 120.570 0.012 0.000 3.204 200 I HA 0.659 4.830 4.170 0.002 0.000 0.313 200 I C -0.215 175.897 176.117 -0.008 0.000 1.082 200 I CA -0.839 60.469 61.300 0.013 0.000 1.033 200 I CB 1.358 39.370 38.000 0.020 0.000 1.304 200 I HN 0.158 nan 8.210 nan 0.000 0.536 201 V N 2.909 122.829 119.914 0.010 0.000 2.882 201 V HA 0.478 4.599 4.120 0.002 0.000 0.295 201 V C -0.876 175.241 176.094 0.038 0.000 1.273 201 V CA -0.486 61.824 62.300 0.017 0.000 0.949 201 V CB 2.839 34.694 31.823 0.052 0.000 1.071 201 V HN 0.660 nan 8.190 nan 0.000 0.432 202 L N 3.075 124.322 121.223 0.040 0.000 2.465 202 L HA 1.032 5.373 4.340 0.002 0.000 0.257 202 L C -0.366 176.537 176.870 0.054 0.000 0.988 202 L CA 0.067 54.933 54.840 0.043 0.000 0.827 202 L CB 2.517 44.593 42.059 0.028 0.000 1.397 202 L HN 0.882 nan 8.230 nan 0.000 0.410 203 G N 0.712 109.548 108.800 0.060 0.000 2.646 203 G HA2 0.581 4.543 3.960 0.002 0.000 0.291 203 G HA3 0.581 4.543 3.960 0.002 0.000 0.291 203 G C -1.822 173.127 174.900 0.080 0.000 1.445 203 G CA -0.021 45.121 45.100 0.070 0.000 0.814 203 G HN 0.754 nan 8.290 nan 0.000 0.495 204 S N -0.990 114.776 115.700 0.111 0.000 2.570 204 S HA 0.792 5.263 4.470 0.002 0.000 0.286 204 S C -0.862 173.858 174.600 0.199 0.000 1.099 204 S CA -0.759 57.530 58.200 0.149 0.000 0.913 204 S CB 2.389 65.715 63.200 0.209 0.000 1.085 204 S HN 0.929 nan 8.310 nan 0.000 0.480 205 Q N 1.347 121.221 119.800 0.123 0.000 2.483 205 Q HA 0.355 4.696 4.340 0.002 0.000 0.245 205 Q C -0.711 175.285 176.000 -0.007 0.000 0.902 205 Q CA -0.498 55.371 55.803 0.110 0.000 0.767 205 Q CB 1.299 30.093 28.738 0.094 0.000 1.341 205 Q HN 0.903 nan 8.270 nan 0.000 0.453 206 R N 2.607 123.032 120.500 -0.126 0.000 2.549 206 R HA 0.642 4.983 4.340 0.002 0.000 0.259 206 R C -0.922 175.342 176.300 -0.061 0.000 1.095 206 R CA -0.506 55.500 56.100 -0.157 0.000 1.148 206 R CB 1.040 31.150 30.300 -0.316 0.000 1.181 206 R HN 0.682 nan 8.270 nan 0.000 0.571 207 R N 1.161 121.632 120.500 -0.049 0.000 3.119 207 R HA 0.179 4.520 4.340 0.002 0.000 0.294 207 R C -0.653 175.636 176.300 -0.018 0.000 1.267 207 R CA -0.859 55.231 56.100 -0.017 0.000 1.078 207 R CB 0.614 30.915 30.300 0.002 0.000 1.320 207 R HN 0.821 nan 8.270 nan 0.000 0.380 208 R N 1.887 122.377 120.500 -0.017 0.000 2.404 208 R HA -0.039 4.302 4.340 0.002 0.000 0.236 208 R C 0.215 176.513 176.300 -0.004 0.000 1.044 208 R CA 0.674 56.766 56.100 -0.013 0.000 1.133 208 R CB -0.307 29.986 30.300 -0.012 0.000 1.142 208 R HN 0.693 nan 8.270 nan 0.000 0.512 209 N N 1.143 119.842 118.700 -0.001 0.000 2.244 209 N HA -0.038 4.704 4.740 0.002 0.000 0.183 209 N C -1.546 173.964 175.510 0.001 0.000 1.016 209 N CA -0.066 52.985 53.050 0.003 0.000 0.866 209 N CB -1.221 37.271 38.487 0.007 0.000 0.980 209 N HN 0.108 nan 8.380 nan 0.000 0.430 210 P HA 0.020 nan 4.420 nan 0.000 0.266 210 P C 0.670 177.969 177.300 -0.001 0.000 1.186 210 P CA 0.400 63.499 63.100 -0.001 0.000 0.767 210 P CB 0.607 32.305 31.700 -0.003 0.000 0.820 211 A N 3.440 126.260 122.820 -0.000 0.000 1.893 211 A HA -0.239 4.082 4.320 0.002 0.000 0.222 211 A C 1.945 179.528 177.584 -0.001 0.000 1.309 211 A CA 2.586 54.623 52.037 -0.000 0.000 0.681 211 A CB -1.792 17.208 19.000 -0.000 0.000 0.842 211 A HN 0.643 nan 8.150 nan 0.000 0.468 212 G N -2.082 106.717 108.800 -0.002 0.000 2.751 212 G HA2 0.302 4.263 3.960 0.002 0.000 0.187 212 G HA3 0.302 4.263 3.960 0.002 0.000 0.187 212 G C 1.185 176.083 174.900 -0.003 0.000 1.733 212 G CA 0.868 45.966 45.100 -0.002 0.000 0.898 212 G HN 0.552 nan 8.290 nan 0.000 0.408 213 S N -1.879 113.818 115.700 -0.005 0.000 2.218 213 S HA 0.458 4.929 4.470 0.002 0.000 0.225 213 S C 0.042 174.635 174.600 -0.011 0.000 1.243 213 S CA -0.179 58.017 58.200 -0.008 0.000 1.057 213 S CB 0.599 63.794 63.200 -0.009 0.000 0.985 213 S HN 0.343 nan 8.310 nan 0.000 0.434 214 V N 1.133 121.037 119.914 -0.017 0.000 2.994 214 V HA 0.833 4.955 4.120 0.002 0.000 0.318 214 V C -0.814 175.265 176.094 -0.025 0.000 1.085 214 V CA -0.448 61.837 62.300 -0.025 0.000 0.998 214 V CB 1.835 33.634 31.823 -0.040 0.000 1.063 214 V HN 0.615 nan 8.190 nan 0.000 0.447 215 V N 4.117 124.014 119.914 -0.029 0.000 3.074 215 V HA 0.846 4.967 4.120 0.002 0.000 0.314 215 V C -0.957 175.114 176.094 -0.038 0.000 1.117 215 V CA -0.851 61.434 62.300 -0.025 0.000 1.014 215 V CB 2.153 33.967 31.823 -0.014 0.000 1.057 215 V HN 1.077 nan 8.190 nan 0.000 0.438 216 M N 1.916 121.497 119.600 -0.032 0.000 2.294 216 M HA 0.751 5.232 4.480 0.002 0.000 0.280 216 M C -1.253 175.039 176.300 -0.014 0.000 1.085 216 M CA -0.529 54.747 55.300 -0.040 0.000 0.969 216 M CB 1.742 34.302 32.600 -0.066 0.000 1.770 216 M HN 0.909 nan 8.290 nan 0.000 0.485 217 E N 3.005 123.204 120.200 -0.001 0.000 2.244 217 E HA 0.842 5.193 4.350 0.002 0.000 0.266 217 E C -1.393 175.223 176.600 0.028 0.000 0.914 217 E CA -0.518 55.890 56.400 0.014 0.000 0.794 217 E CB 1.928 31.639 29.700 0.018 0.000 1.210 217 E HN 0.762 nan 8.360 nan 0.000 0.414 218 R N 2.315 122.833 120.500 0.029 0.000 2.774 218 R HA 0.704 5.045 4.340 0.002 0.000 0.272 218 R C -0.496 175.825 176.300 0.036 0.000 1.000 218 R CA -0.865 55.258 56.100 0.039 0.000 0.906 218 R CB 1.410 31.732 30.300 0.038 0.000 1.227 218 R HN 0.805 nan 8.270 nan 0.000 0.468 219 I N -2.564 118.031 120.570 0.041 0.000 3.352 219 I HA 0.726 4.897 4.170 0.002 0.000 0.316 219 I C -1.228 174.913 176.117 0.041 0.000 1.214 219 I CA -1.160 60.163 61.300 0.038 0.000 0.934 219 I CB 2.888 40.912 38.000 0.040 0.000 1.310 219 I HN 0.641 nan 8.210 nan 0.000 0.475 220 R N 1.841 122.364 120.500 0.038 0.000 2.712 220 R HA 0.791 5.132 4.340 0.002 0.000 0.272 220 R C -2.232 174.091 176.300 0.039 0.000 1.032 220 R CA -0.624 55.500 56.100 0.039 0.000 0.874 220 R CB 2.162 32.483 30.300 0.034 0.000 1.256 220 R HN 0.935 nan 8.270 nan 0.000 0.468 221 M N 0.987 120.613 119.600 0.042 0.000 2.643 221 M HA 0.391 4.872 4.480 0.002 0.000 0.276 221 M C -2.001 174.326 176.300 0.046 0.000 1.200 221 M CA -0.971 54.355 55.300 0.043 0.000 0.863 221 M CB 2.465 35.090 32.600 0.042 0.000 1.711 221 M HN 0.472 nan 8.290 nan 0.000 0.492 222 D N 2.410 122.845 120.400 0.058 0.000 2.575 222 D HA 0.815 5.456 4.640 0.002 0.000 0.236 222 D C -1.054 175.271 176.300 0.041 0.000 1.075 222 D CA -0.594 53.448 54.000 0.071 0.000 0.860 222 D CB 2.199 43.081 40.800 0.136 0.000 1.475 222 D HN 0.627 nan 8.370 nan 0.000 0.474 223 I N -1.632 118.918 120.570 -0.033 0.000 2.571 223 I HA 0.571 4.743 4.170 0.002 0.000 0.289 223 I C -0.253 175.650 176.117 -0.356 0.000 1.115 223 I CA -1.103 60.112 61.300 -0.141 0.000 1.045 223 I CB 1.397 39.358 38.000 -0.064 0.000 1.238 223 I HN 0.288 nan 8.210 nan 0.000 0.424 224 R N 5.166 125.228 120.500 -0.730 0.000 2.705 224 R HA -0.031 4.310 4.340 0.002 0.000 0.264 224 R C 0.037 176.125 176.300 -0.352 0.000 0.988 224 R CA 0.564 56.114 56.100 -0.916 0.000 1.103 224 R CB 0.438 30.305 30.300 -0.721 0.000 0.950 224 R HN 0.829 nan 8.270 nan 0.000 0.427 225 K N 3.072 123.340 120.400 -0.220 0.000 2.273 225 K HA 0.212 4.534 4.320 0.002 0.000 0.287 225 K C -0.842 175.715 176.600 -0.070 0.000 1.089 225 K CA -0.711 55.514 56.287 -0.103 0.000 0.909 225 K CB 1.003 33.477 32.500 -0.044 0.000 1.123 225 K HN 0.286 nan 8.250 nan 0.000 0.473 226 V N 4.794 124.669 119.914 -0.064 0.000 2.356 226 V HA -0.104 4.018 4.120 0.002 0.000 0.244 226 V C 1.107 177.259 176.094 0.096 0.000 1.120 226 V CA 0.065 62.363 62.300 -0.002 0.000 1.181 226 V CB -0.835 30.958 31.823 -0.051 0.000 1.244 226 V HN 0.903 nan 8.190 nan 0.000 0.487 227 D N 3.441 123.853 120.400 0.020 0.000 2.600 227 D HA -0.269 4.373 4.640 0.002 0.000 0.194 227 D C 1.488 177.744 176.300 -0.072 0.000 1.040 227 D CA 2.173 56.161 54.000 -0.021 0.000 0.871 227 D CB 0.002 40.782 40.800 -0.033 0.000 0.973 227 D HN 0.771 nan 8.370 nan 0.000 0.470 228 A N 0.741 123.487 122.820 -0.123 0.000 2.639 228 A HA 0.005 4.327 4.320 0.002 0.000 0.229 228 A C 0.316 177.518 177.584 -0.636 0.000 1.062 228 A CA 0.163 51.952 52.037 -0.413 0.000 0.761 228 A CB 0.341 18.998 19.000 -0.571 0.000 0.988 228 A HN 0.087 nan 8.150 nan 0.000 0.510 229 V N 2.875 122.383 119.914 -0.678 0.000 2.432 229 V HA 0.403 4.524 4.120 0.002 0.000 0.271 229 V C -0.415 175.266 176.094 -0.688 0.000 1.046 229 V CA 0.343 62.326 62.300 -0.528 0.000 0.945 229 V CB -0.244 31.344 31.823 -0.392 0.000 0.992 229 V HN 0.571 nan 8.190 nan 0.000 0.471 230 F N 3.567 123.436 119.950 -0.136 0.000 2.532 230 F HA 0.706 5.234 4.527 0.002 0.000 0.321 230 F C -0.076 175.644 175.800 -0.134 0.000 1.089 230 F CA -0.961 56.970 58.000 -0.116 0.000 0.926 230 F CB 2.117 41.060 39.000 -0.095 0.000 1.168 230 F HN 0.124 nan 8.300 nan 0.000 0.459 231 V N 1.811 121.766 119.914 0.068 0.000 2.482 231 V HA 0.712 4.833 4.120 0.002 0.000 0.295 231 V C 0.203 176.304 176.094 0.012 0.000 1.026 231 V CA 0.071 62.332 62.300 -0.065 0.000 0.856 231 V CB 1.073 32.718 31.823 -0.297 0.000 1.001 231 V HN 1.037 nan 8.190 nan 0.000 0.424 232 G N 3.691 112.497 108.800 0.009 0.000 3.211 232 G HA2 -0.227 3.734 3.960 0.002 0.000 0.202 232 G HA3 -0.227 3.734 3.960 0.002 0.000 0.202 232 G C 1.255 176.182 174.900 0.044 0.000 1.035 232 G CA 0.882 46.017 45.100 0.057 0.000 0.846 232 G HN 0.939 nan 8.290 nan 0.000 0.464 233 T N 0.701 115.271 114.554 0.027 0.000 2.714 233 T HA -0.029 4.322 4.350 0.002 0.000 0.268 233 T C 2.439 177.161 174.700 0.037 0.000 1.036 233 T CA 2.849 64.952 62.100 0.006 0.000 1.148 233 T CB -0.917 67.930 68.868 -0.035 0.000 0.856 233 T HN 1.294 nan 8.240 nan 0.000 0.462 234 G N 1.367 110.176 108.800 0.015 0.000 2.453 234 G HA2 -0.198 3.764 3.960 0.002 0.000 0.215 234 G HA3 -0.198 3.764 3.960 0.002 0.000 0.215 234 G C 1.410 176.366 174.900 0.093 0.000 1.201 234 G CA 1.054 46.170 45.100 0.027 0.000 0.784 234 G HN 0.572 nan 8.290 nan 0.000 0.545 235 D N 0.423 120.867 120.400 0.074 0.000 2.133 235 D HA -0.151 4.490 4.640 0.002 0.000 0.195 235 D C 2.399 178.749 176.300 0.083 0.000 0.997 235 D CA 1.173 55.224 54.000 0.086 0.000 0.840 235 D CB -0.443 40.408 40.800 0.085 0.000 0.947 235 D HN 0.288 nan 8.370 nan 0.000 0.452 236 L N -0.036 121.234 121.223 0.080 0.000 2.093 236 L HA -0.073 4.268 4.340 0.002 0.000 0.208 236 L C 2.075 178.990 176.870 0.074 0.000 1.085 236 L CA 1.192 56.064 54.840 0.054 0.000 0.755 236 L CB -0.742 41.337 42.059 0.033 0.000 0.904 236 L HN -0.134 nan 8.230 nan 0.000 0.435 237 F N 1.049 120.986 119.950 -0.022 0.000 2.015 237 F HA -0.322 4.206 4.527 0.002 0.000 0.297 237 F C 2.464 178.255 175.800 -0.015 0.000 1.141 237 F CA 2.341 60.333 58.000 -0.014 0.000 1.192 237 F CB -1.024 37.967 39.000 -0.016 0.000 0.957 237 F HN 0.175 nan 8.300 nan 0.000 0.491 238 A N -0.103 122.782 122.820 0.108 0.000 2.032 238 A HA -0.135 4.186 4.320 0.002 0.000 0.221 238 A C 2.291 179.806 177.584 -0.115 0.000 1.165 238 A CA 2.051 54.082 52.037 -0.010 0.000 0.645 238 A CB -1.581 17.459 19.000 0.066 0.000 0.807 238 A HN 0.600 nan 8.150 nan 0.000 0.453 239 A N -0.596 122.156 122.820 -0.113 0.000 1.832 239 A HA -0.052 4.270 4.320 0.002 0.000 0.214 239 A C 2.123 179.533 177.584 -0.289 0.000 1.200 239 A CA 1.796 53.717 52.037 -0.194 0.000 0.610 239 A CB -0.511 18.409 19.000 -0.133 0.000 0.842 239 A HN 0.405 nan 8.150 nan 0.000 0.444 240 M N -0.643 118.816 119.600 -0.236 0.000 2.279 240 M HA -0.024 4.457 4.480 0.002 0.000 0.264 240 M C 1.957 178.133 176.300 -0.207 0.000 1.062 240 M CA 1.027 56.176 55.300 -0.252 0.000 1.099 240 M CB -1.206 31.358 32.600 -0.062 0.000 1.394 240 M HN 0.451 nan 8.290 nan 0.000 0.426 241 L N 0.033 121.088 121.223 -0.281 0.000 2.610 241 L HA -0.031 4.310 4.340 0.002 0.000 0.232 241 L C 1.852 178.623 176.870 -0.165 0.000 1.149 241 L CA 0.041 54.730 54.840 -0.252 0.000 0.872 241 L CB 0.058 41.862 42.059 -0.424 0.000 0.992 241 L HN 0.247 nan 8.230 nan 0.000 0.447 242 L N -1.796 119.274 121.223 -0.256 0.000 2.379 242 L HA 0.190 4.531 4.340 0.002 0.000 0.190 242 L C 2.424 179.052 176.870 -0.403 0.000 1.111 242 L CA 1.106 55.746 54.840 -0.334 0.000 0.820 242 L CB -0.318 41.439 42.059 -0.503 0.000 1.046 242 L HN 0.159 nan 8.230 nan 0.000 0.485 243 A N 0.756 123.216 122.820 -0.600 0.000 1.862 243 A HA -0.323 3.998 4.320 0.002 0.000 0.217 243 A C 1.850 179.328 177.584 -0.176 0.000 1.251 243 A CA 2.463 54.184 52.037 -0.527 0.000 0.673 243 A CB -1.855 16.687 19.000 -0.765 0.000 0.843 243 A HN 0.702 nan 8.150 nan 0.000 0.458 244 W N -0.343 120.912 121.300 -0.075 0.000 2.292 244 W HA -0.216 4.445 4.660 0.002 0.000 0.304 244 W C 2.668 179.121 176.519 -0.110 0.000 1.228 244 W CA 1.252 58.500 57.345 -0.162 0.000 1.241 244 W CB -0.871 28.480 29.460 -0.181 0.000 1.142 244 W HN 0.358 nan 8.180 nan 0.000 0.520 245 T N -1.108 113.545 114.554 0.165 0.000 2.614 245 T HA -0.320 4.031 4.350 0.002 0.000 0.263 245 T C 1.379 176.208 174.700 0.214 0.000 1.055 245 T CA 1.899 64.095 62.100 0.160 0.000 1.162 245 T CB -0.769 68.170 68.868 0.118 0.000 0.863 245 T HN 0.317 nan 8.240 nan 0.000 0.414 246 H N 1.298 120.471 119.070 0.172 0.000 2.289 246 H HA -0.123 4.435 4.556 0.002 0.000 0.294 246 H C 2.191 177.677 175.328 0.263 0.000 1.095 246 H CA 2.147 58.384 56.048 0.314 0.000 1.256 246 H CB -0.205 29.820 29.762 0.438 0.000 1.359 246 H HN 0.048 nan 8.280 nan 0.000 0.487 247 K N -0.145 120.317 120.400 0.102 0.000 2.281 247 K HA -0.025 4.297 4.320 0.002 0.000 0.203 247 K C 0.001 176.746 176.600 0.241 0.000 1.046 247 K CA 1.178 57.505 56.287 0.068 0.000 0.938 247 K CB -0.082 32.526 32.500 0.179 0.000 0.737 247 K HN 0.625 nan 8.250 nan 0.000 0.458 248 H N -1.443 117.685 119.070 0.097 0.000 2.771 248 H HA 0.293 4.851 4.556 0.002 0.000 0.367 248 H C -2.187 173.170 175.328 0.048 0.000 1.172 248 H CA -2.850 53.242 56.048 0.074 0.000 1.186 248 H CB 1.663 31.486 29.762 0.101 0.000 1.790 248 H HN -0.197 nan 8.280 nan 0.000 0.556 249 P HA -0.113 nan 4.420 nan 0.000 0.272 249 P C -0.465 176.888 177.300 0.087 0.000 1.243 249 P CA -0.072 63.072 63.100 0.073 0.000 0.803 249 P CB 0.458 32.171 31.700 0.021 0.000 0.974 250 N N 1.377 120.113 118.700 0.061 0.000 3.027 250 N HA 0.007 4.748 4.740 0.002 0.000 0.309 250 N C -0.732 174.811 175.510 0.056 0.000 1.222 250 N CA -0.051 53.036 53.050 0.063 0.000 1.187 250 N CB -1.423 37.093 38.487 0.048 0.000 1.458 250 N HN 0.384 nan 8.380 nan 0.000 0.535 251 N N -0.774 117.968 118.700 0.070 0.000 2.581 251 N HA 0.200 4.941 4.740 0.002 0.000 0.279 251 N C 0.091 175.645 175.510 0.072 0.000 1.124 251 N CA -0.756 52.329 53.050 0.058 0.000 0.833 251 N CB 0.923 39.435 38.487 0.041 0.000 1.338 251 N HN -0.151 nan 8.380 nan 0.000 0.533 252 L N 1.320 122.582 121.223 0.065 0.000 2.261 252 L HA -0.055 4.287 4.340 0.002 0.000 0.216 252 L C 2.392 179.294 176.870 0.053 0.000 1.114 252 L CA 1.396 56.275 54.840 0.065 0.000 0.777 252 L CB -0.723 41.375 42.059 0.065 0.000 0.910 252 L HN 0.739 nan 8.230 nan 0.000 0.440 253 K N 0.028 120.454 120.400 0.044 0.000 1.969 253 K HA -0.204 4.118 4.320 0.002 0.000 0.223 253 K C 2.013 178.625 176.600 0.021 0.000 1.048 253 K CA 2.301 58.606 56.287 0.030 0.000 0.983 253 K CB -0.344 32.169 32.500 0.021 0.000 0.738 253 K HN 0.095 nan 8.250 nan 0.000 0.446 254 V N 1.148 121.080 119.914 0.030 0.000 2.427 254 V HA -0.199 3.922 4.120 0.002 0.000 0.248 254 V C 2.398 178.504 176.094 0.020 0.000 1.051 254 V CA 1.747 64.060 62.300 0.022 0.000 1.048 254 V CB -0.573 31.279 31.823 0.049 0.000 0.666 254 V HN 0.592 nan 8.190 nan 0.000 0.456 255 A N -0.507 122.366 122.820 0.088 0.000 1.849 255 A HA -0.311 4.010 4.320 0.002 0.000 0.217 255 A C 2.333 179.915 177.584 -0.002 0.000 1.202 255 A CA 2.517 54.601 52.037 0.078 0.000 0.629 255 A CB -1.345 17.727 19.000 0.121 0.000 0.834 255 A HN 0.587 nan 8.150 nan 0.000 0.447 256 C N -0.467 118.839 119.300 0.009 0.000 2.419 256 C HA -0.057 4.404 4.460 0.002 0.000 0.283 256 C C 2.554 177.524 174.990 -0.034 0.000 1.373 256 C CA 1.040 60.054 59.018 -0.006 0.000 1.781 256 C CB -1.491 26.272 27.740 0.038 0.000 1.886 256 C HN 0.659 nan 8.230 nan 0.000 0.520 257 E N 0.762 120.927 120.200 -0.059 0.000 2.112 257 E HA -0.121 4.230 4.350 0.002 0.000 0.190 257 E C 2.142 178.639 176.600 -0.171 0.000 0.979 257 E CA 0.767 57.117 56.400 -0.084 0.000 0.814 257 E CB -0.094 29.564 29.700 -0.071 0.000 0.762 257 E HN 0.637 nan 8.360 nan 0.000 0.460 258 K N 0.375 120.578 120.400 -0.327 0.000 2.155 258 K HA -0.037 4.284 4.320 0.002 0.000 0.203 258 K C 2.121 178.435 176.600 -0.477 0.000 1.052 258 K CA 1.106 57.012 56.287 -0.636 0.000 0.948 258 K CB -0.026 31.669 32.500 -1.341 0.000 0.728 258 K HN 0.033 nan 8.250 nan 0.000 0.448 259 T N 1.266 115.677 114.554 -0.238 0.000 2.559 259 T HA -0.121 4.230 4.350 0.002 0.000 0.251 259 T C 1.828 176.522 174.700 -0.009 0.000 1.122 259 T CA 1.005 63.114 62.100 0.014 0.000 1.231 259 T CB -0.459 68.360 68.868 -0.082 0.000 0.881 259 T HN -0.053 nan 8.240 nan 0.000 0.397 260 V N 1.447 121.370 119.914 0.016 0.000 2.764 260 V HA -0.186 3.935 4.120 0.002 0.000 0.261 260 V C 2.572 178.704 176.094 0.063 0.000 1.108 260 V CA 2.121 64.520 62.300 0.165 0.000 1.129 260 V CB -0.583 31.367 31.823 0.212 0.000 0.701 260 V HN 0.555 nan 8.190 nan 0.000 0.495 261 S N -1.122 114.569 115.700 -0.015 0.000 2.348 261 S HA -0.169 4.303 4.470 0.002 0.000 0.219 261 S C 2.035 176.582 174.600 -0.089 0.000 1.033 261 S CA 1.889 60.034 58.200 -0.091 0.000 0.974 261 S CB -0.352 62.782 63.200 -0.110 0.000 0.868 261 S HN 0.707 nan 8.310 nan 0.000 0.459 262 T N 3.729 118.305 114.554 0.037 0.000 2.751 262 T HA -0.103 4.248 4.350 0.002 0.000 0.268 262 T C 1.610 176.346 174.700 0.061 0.000 1.045 262 T CA 1.315 63.501 62.100 0.144 0.000 1.142 262 T CB -0.383 68.638 68.868 0.256 0.000 0.851 262 T HN 0.238 nan 8.240 nan 0.000 0.474 263 L N 0.431 121.671 121.223 0.029 0.000 2.191 263 L HA -0.089 4.252 4.340 0.002 0.000 0.212 263 L C 2.337 179.131 176.870 -0.128 0.000 1.103 263 L CA 1.686 56.507 54.840 -0.032 0.000 0.769 263 L CB -1.389 40.678 42.059 0.013 0.000 0.908 263 L HN 0.429 nan 8.230 nan 0.000 0.438 264 H N -0.082 118.853 119.070 -0.224 0.000 2.333 264 H HA -0.089 4.468 4.556 0.002 0.000 0.302 264 H C 1.658 176.837 175.328 -0.249 0.000 1.075 264 H CA 1.239 57.110 56.048 -0.295 0.000 1.348 264 H CB 0.227 29.748 29.762 -0.402 0.000 1.393 264 H HN 0.362 nan 8.280 nan 0.000 0.509 265 H N -0.025 119.110 119.070 0.108 0.000 2.562 265 H HA 0.015 4.573 4.556 0.002 0.000 0.272 265 H C 1.750 177.064 175.328 -0.023 0.000 1.019 265 H CA 0.372 56.451 56.048 0.052 0.000 1.160 265 H CB 0.295 30.081 29.762 0.039 0.000 1.334 265 H HN 0.197 nan 8.280 nan 0.000 0.611 266 V N -0.448 119.459 119.914 -0.012 0.000 3.050 266 V HA -0.073 4.048 4.120 0.002 0.000 0.223 266 V C 2.469 178.462 176.094 -0.168 0.000 1.162 266 V CA 0.111 62.352 62.300 -0.098 0.000 1.247 266 V CB -0.436 31.299 31.823 -0.147 0.000 1.125 266 V HN 0.133 nan 8.190 nan 0.000 0.508 267 L N 0.274 121.301 121.223 -0.327 0.000 2.034 267 L HA -0.286 4.055 4.340 0.002 0.000 0.217 267 L C 2.767 179.488 176.870 -0.250 0.000 1.077 267 L CA 1.688 56.206 54.840 -0.535 0.000 0.769 267 L CB -0.719 40.832 42.059 -0.847 0.000 0.890 267 L HN 0.388 nan 8.230 nan 0.000 0.435 268 Q N -0.022 119.648 119.800 -0.215 0.000 1.927 268 Q HA -0.264 4.078 4.340 0.002 0.000 0.210 268 Q C 2.254 178.249 176.000 -0.009 0.000 1.001 268 Q CA 1.669 57.423 55.803 -0.082 0.000 0.862 268 Q CB -0.585 28.153 28.738 0.001 0.000 0.934 268 Q HN 0.382 nan 8.270 nan 0.000 0.420 269 R N 0.322 120.823 120.500 0.002 0.000 2.397 269 R HA -0.098 4.243 4.340 0.002 0.000 0.213 269 R C 1.168 177.477 176.300 0.015 0.000 1.102 269 R CA 1.246 57.354 56.100 0.013 0.000 1.040 269 R CB 0.142 30.448 30.300 0.010 0.000 0.844 269 R HN 0.266 nan 8.270 nan 0.000 0.478 270 T N 0.021 114.590 114.554 0.025 0.000 2.988 270 T HA 0.027 4.378 4.350 0.002 0.000 0.240 270 T C 1.612 176.404 174.700 0.152 0.000 1.014 270 T CA 0.520 62.675 62.100 0.092 0.000 1.155 270 T CB -0.073 68.876 68.868 0.135 0.000 0.872 270 T HN 0.235 nan 8.240 nan 0.000 0.440 271 I N 1.321 122.011 120.570 0.200 0.000 2.226 271 I HA -0.225 3.947 4.170 0.002 0.000 0.245 271 I C 2.722 178.879 176.117 0.065 0.000 1.100 271 I CA 1.513 62.903 61.300 0.150 0.000 1.374 271 I CB -0.244 37.865 38.000 0.182 0.000 1.057 271 I HN 0.288 nan 8.210 nan 0.000 0.413 272 Q N 0.588 120.422 119.800 0.057 0.000 2.077 272 Q HA -0.294 4.047 4.340 0.002 0.000 0.206 272 Q C 2.403 178.422 176.000 0.032 0.000 0.989 272 Q CA 2.943 58.768 55.803 0.038 0.000 0.853 272 Q CB -0.298 28.462 28.738 0.036 0.000 0.907 272 Q HN 0.810 nan 8.270 nan 0.000 0.418 273 C N -0.617 118.705 119.300 0.037 0.000 2.485 273 C HA 0.409 4.870 4.460 0.002 0.000 0.277 273 C C 2.747 177.754 174.990 0.029 0.000 1.376 273 C CA -0.057 58.980 59.018 0.032 0.000 1.759 273 C CB -1.338 26.423 27.740 0.035 0.000 1.970 273 C HN 0.577 nan 8.230 nan 0.000 0.509 274 A N 2.077 124.915 122.820 0.029 0.000 1.927 274 A HA -0.261 4.060 4.320 0.002 0.000 0.220 274 A C 2.147 179.733 177.584 0.002 0.000 1.185 274 A CA 2.197 54.242 52.037 0.012 0.000 0.639 274 A CB -0.522 18.470 19.000 -0.013 0.000 0.820 274 A HN 0.775 nan 8.150 nan 0.000 0.451 275 K N -0.551 119.850 120.400 0.003 0.000 2.426 275 K HA 0.325 4.646 4.320 0.002 0.000 0.193 275 K C 1.712 178.315 176.600 0.007 0.000 1.028 275 K CA 0.495 56.781 56.287 -0.001 0.000 1.047 275 K CB -0.024 32.474 32.500 -0.003 0.000 0.821 275 K HN 0.396 nan 8.250 nan 0.000 0.513 276 A N 1.128 123.955 122.820 0.013 0.000 2.259 276 A HA -0.184 4.138 4.320 0.002 0.000 0.212 276 A C 1.866 179.458 177.584 0.014 0.000 1.178 276 A CA 1.354 53.400 52.037 0.015 0.000 0.734 276 A CB -0.201 18.811 19.000 0.020 0.000 0.774 276 A HN 0.403 nan 8.150 nan 0.000 0.481 277 Q N -2.501 117.306 119.800 0.012 0.000 2.286 277 Q HA 0.387 4.728 4.340 0.002 0.000 0.243 277 Q C 0.460 176.465 176.000 0.008 0.000 0.752 277 Q CA 0.447 56.257 55.803 0.012 0.000 0.950 277 Q CB 0.434 29.181 28.738 0.016 0.000 1.253 277 Q HN 0.421 nan 8.270 nan 0.000 0.492 278 A N 1.327 124.150 122.820 0.006 0.000 2.415 278 A HA 0.599 4.921 4.320 0.002 0.000 0.309 278 A C 0.490 178.074 177.584 -0.001 0.000 1.356 278 A CA 0.392 52.431 52.037 0.003 0.000 0.998 278 A CB -0.635 18.366 19.000 0.001 0.000 1.145 278 A HN 0.546 nan 8.150 nan 0.000 0.545 279 G N 2.987 111.788 108.800 0.001 0.000 2.622 279 G HA2 -0.218 3.744 3.960 0.002 0.000 0.173 279 G HA3 -0.218 3.744 3.960 0.002 0.000 0.173 279 G C 0.374 175.272 174.900 -0.002 0.000 0.190 279 G CA 0.402 45.501 45.100 -0.001 0.000 1.082 279 G HN 1.363 nan 8.290 nan 0.000 0.505 280 E N 1.640 121.840 120.200 -0.000 0.000 2.445 280 E HA 0.185 4.536 4.350 0.002 0.000 0.204 280 E C 1.383 177.982 176.600 -0.003 0.000 1.194 280 E CA 0.554 56.953 56.400 -0.001 0.000 0.950 280 E CB -0.134 29.566 29.700 0.001 0.000 0.976 280 E HN 0.953 nan 8.360 nan 0.000 0.519 281 G N 0.392 109.189 108.800 -0.005 0.000 4.658 281 G HA2 0.333 4.294 3.960 0.002 0.000 0.279 281 G HA3 0.333 4.294 3.960 0.002 0.000 0.279 281 G C -0.917 173.976 174.900 -0.011 0.000 0.997 281 G CA 0.110 45.206 45.100 -0.007 0.000 0.765 281 G HN 0.201 nan 8.290 nan 0.000 0.442 282 V N 0.385 120.290 119.914 -0.015 0.000 3.177 282 V HA 0.535 4.656 4.120 0.002 0.000 0.287 282 V C -1.093 174.983 176.094 -0.030 0.000 1.465 282 V CA -1.406 60.881 62.300 -0.021 0.000 1.020 282 V CB 1.956 33.767 31.823 -0.019 0.000 1.152 282 V HN 0.636 nan 8.190 nan 0.000 0.448 283 R N 4.771 125.246 120.500 -0.042 0.000 2.502 283 R HA 0.417 4.758 4.340 0.002 0.000 0.292 283 R C -2.457 173.804 176.300 -0.065 0.000 0.998 283 R CA -0.320 55.744 56.100 -0.061 0.000 1.056 283 R CB -0.882 29.371 30.300 -0.077 0.000 0.939 283 R HN 0.473 nan 8.270 nan 0.000 0.411 284 P HA -0.014 nan 4.420 nan 0.000 0.272 284 P C -0.661 176.591 177.300 -0.079 0.000 1.243 284 P CA 0.039 63.100 63.100 -0.066 0.000 0.803 284 P CB 0.530 32.188 31.700 -0.070 0.000 0.974 285 S N -0.626 115.044 115.700 -0.051 0.000 2.689 285 S HA 0.478 4.950 4.470 0.002 0.000 0.306 285 S C -2.097 172.477 174.600 -0.043 0.000 1.104 285 S CA -1.456 56.717 58.200 -0.045 0.000 0.973 285 S CB 1.297 64.501 63.200 0.007 0.000 1.121 285 S HN 0.109 nan 8.310 nan 0.000 0.523 286 P HA -0.227 nan 4.420 nan 0.000 0.217 286 P C 1.963 179.324 177.300 0.101 0.000 1.162 286 P CA 2.074 65.072 63.100 -0.170 0.000 0.901 286 P CB -0.204 31.073 31.700 -0.705 0.000 0.793 287 M N -1.569 118.242 119.600 0.352 0.000 2.229 287 M HA -0.113 4.368 4.480 0.002 0.000 0.264 287 M C 1.298 177.687 176.300 0.148 0.000 1.063 287 M CA 1.915 57.398 55.300 0.306 0.000 1.114 287 M CB -1.909 30.824 32.600 0.222 0.000 1.387 287 M HN 0.061 nan 8.290 nan 0.000 0.420 288 Q N 0.287 120.143 119.800 0.094 0.000 2.280 288 Q HA 0.348 4.689 4.340 0.002 0.000 0.202 288 Q C 1.329 177.347 176.000 0.030 0.000 0.903 288 Q CA 0.095 55.928 55.803 0.050 0.000 0.948 288 Q CB 0.470 29.222 28.738 0.024 0.000 1.058 288 Q HN 0.540 nan 8.270 nan 0.000 0.493 289 L N -0.571 120.677 121.223 0.040 0.000 3.174 289 L HA 0.170 4.512 4.340 0.002 0.000 0.283 289 L C 0.172 177.101 176.870 0.098 0.000 1.187 289 L CA -0.111 54.734 54.840 0.007 0.000 1.018 289 L CB 0.933 42.920 42.059 -0.119 0.000 1.433 289 L HN 0.105 nan 8.230 nan 0.000 0.593 290 E N 1.789 122.083 120.200 0.156 0.000 2.508 290 E HA -0.024 4.327 4.350 0.002 0.000 0.266 290 E C -0.040 176.681 176.600 0.202 0.000 1.010 290 E CA 0.360 56.898 56.400 0.231 0.000 0.955 290 E CB 0.724 30.599 29.700 0.291 0.000 0.946 290 E HN 0.197 nan 8.360 nan 0.000 0.454 291 L N 4.079 125.424 121.223 0.203 0.000 2.615 291 L HA -0.091 4.251 4.340 0.002 0.000 0.271 291 L C 1.017 177.808 176.870 -0.131 0.000 1.183 291 L CA 0.213 55.081 54.840 0.046 0.000 0.933 291 L CB 0.020 42.083 42.059 0.005 0.000 1.199 291 L HN 0.074 nan 8.230 nan 0.000 0.487 292 R N 4.428 124.864 120.500 -0.107 0.000 2.878 292 R HA 0.028 4.369 4.340 0.002 0.000 0.239 292 R C 0.571 176.703 176.300 -0.280 0.000 1.515 292 R CA -0.063 55.944 56.100 -0.155 0.000 1.210 292 R CB 0.066 30.331 30.300 -0.059 0.000 1.209 292 R HN 0.651 nan 8.270 nan 0.000 0.610 293 M N 1.273 120.555 119.600 -0.531 0.000 2.248 293 M HA -0.067 4.414 4.480 0.002 0.000 0.265 293 M C 1.633 177.550 176.300 -0.638 0.000 1.079 293 M CA 1.237 56.159 55.300 -0.630 0.000 1.150 293 M CB 0.042 32.124 32.600 -0.862 0.000 1.366 293 M HN 0.206 nan 8.290 nan 0.000 0.433 294 V N 0.533 120.203 119.914 -0.407 0.000 2.214 294 V HA -0.387 3.735 4.120 0.002 0.000 0.247 294 V C 2.064 178.143 176.094 -0.025 0.000 1.051 294 V CA 2.364 64.650 62.300 -0.022 0.000 1.003 294 V CB -1.107 30.804 31.823 0.146 0.000 0.635 294 V HN 0.518 nan 8.190 nan 0.000 0.447 295 Q N 0.310 120.092 119.800 -0.030 0.000 2.366 295 Q HA -0.215 4.126 4.340 0.002 0.000 0.214 295 Q C 1.990 177.978 176.000 -0.020 0.000 0.994 295 Q CA 1.914 57.713 55.803 -0.006 0.000 0.909 295 Q CB -0.410 28.317 28.738 -0.018 0.000 0.918 295 Q HN 0.647 nan 8.270 nan 0.000 0.436 296 S N -0.227 115.415 115.700 -0.097 0.000 2.575 296 S HA 0.028 4.499 4.470 0.002 0.000 0.215 296 S C 1.257 175.841 174.600 -0.027 0.000 0.966 296 S CA -0.108 58.045 58.200 -0.079 0.000 0.911 296 S CB 0.140 63.257 63.200 -0.138 0.000 0.780 296 S HN 0.321 nan 8.310 nan 0.000 0.514 297 K N 2.523 122.961 120.400 0.063 0.000 1.988 297 K HA -0.255 4.066 4.320 0.002 0.000 0.221 297 K C 1.947 178.629 176.600 0.137 0.000 1.053 297 K CA 1.624 58.056 56.287 0.242 0.000 0.959 297 K CB -0.244 32.471 32.500 0.358 0.000 0.728 297 K HN 0.203 nan 8.250 nan 0.000 0.447 298 R N 0.631 121.188 120.500 0.094 0.000 2.196 298 R HA -0.234 4.108 4.340 0.002 0.000 0.244 298 R C 2.287 178.611 176.300 0.039 0.000 1.121 298 R CA 2.394 58.527 56.100 0.055 0.000 0.930 298 R CB -0.776 29.543 30.300 0.032 0.000 0.890 298 R HN 0.464 nan 8.270 nan 0.000 0.435 299 D N 0.028 120.436 120.400 0.013 0.000 2.097 299 D HA -0.107 4.534 4.640 0.002 0.000 0.195 299 D C 2.028 178.367 176.300 0.066 0.000 0.989 299 D CA 0.998 54.986 54.000 -0.021 0.000 0.827 299 D CB -0.142 40.642 40.800 -0.027 0.000 0.966 299 D HN 0.093 nan 8.370 nan 0.000 0.456 300 I N 1.746 122.375 120.570 0.098 0.000 2.145 300 I HA -0.267 3.904 4.170 0.002 0.000 0.244 300 I C 2.137 178.386 176.117 0.221 0.000 1.075 300 I CA 1.288 62.681 61.300 0.153 0.000 1.332 300 I CB -1.255 36.811 38.000 0.110 0.000 1.033 300 I HN 0.171 nan 8.210 nan 0.000 0.410 301 E N 0.221 120.527 120.200 0.178 0.000 2.219 301 E HA -0.208 4.143 4.350 0.002 0.000 0.198 301 E C 0.188 176.946 176.600 0.264 0.000 0.998 301 E CA 1.146 57.655 56.400 0.183 0.000 0.818 301 E CB -0.124 29.652 29.700 0.128 0.000 0.741 301 E HN 0.566 nan 8.360 nan 0.000 0.477 302 D N -0.963 119.577 120.400 0.234 0.000 2.087 302 D HA 0.096 4.737 4.640 0.002 0.000 0.161 302 D C -2.972 173.358 176.300 0.050 0.000 1.196 302 D CA -1.210 52.903 54.000 0.188 0.000 0.916 302 D CB 0.902 41.778 40.800 0.127 0.000 2.216 302 D HN -0.291 nan 8.370 nan 0.000 0.512 303 P HA 0.236 nan 4.420 nan 0.000 0.274 303 P C -0.716 176.540 177.300 -0.074 0.000 1.237 303 P CA -0.394 62.694 63.100 -0.019 0.000 0.793 303 P CB 0.646 32.483 31.700 0.227 0.000 0.977 304 E N 2.793 122.890 120.200 -0.172 0.000 2.028 304 E HA 0.182 4.533 4.350 0.002 0.000 0.266 304 E C -0.163 176.568 176.600 0.218 0.000 0.962 304 E CA -0.724 55.669 56.400 -0.011 0.000 0.784 304 E CB -0.443 29.209 29.700 -0.080 0.000 1.114 304 E HN 0.327 nan 8.360 nan 0.000 0.414 305 I N 4.289 124.906 120.570 0.078 0.000 3.192 305 I HA -0.206 3.965 4.170 0.002 0.000 0.314 305 I C 1.486 177.584 176.117 -0.031 0.000 1.243 305 I CA 0.448 61.752 61.300 0.006 0.000 1.404 305 I CB 0.101 38.077 38.000 -0.040 0.000 1.374 305 I HN 0.283 nan 8.210 nan 0.000 0.522 306 V N 8.415 128.250 119.914 -0.133 0.000 3.621 306 V HA 0.188 4.309 4.120 0.002 0.000 0.285 306 V C 0.285 176.254 176.094 -0.209 0.000 1.346 306 V CA 0.336 62.490 62.300 -0.243 0.000 1.104 306 V CB 0.386 31.853 31.823 -0.593 0.000 0.913 306 V HN 0.530 nan 8.190 nan 0.000 0.432 307 V N -0.844 118.991 119.914 -0.132 0.000 2.891 307 V HA 0.612 4.734 4.120 0.002 0.000 0.304 307 V C -1.030 175.041 176.094 -0.039 0.000 1.171 307 V CA -0.960 61.296 62.300 -0.073 0.000 0.943 307 V CB 1.387 33.170 31.823 -0.067 0.000 1.037 307 V HN 0.370 nan 8.190 nan 0.000 0.427 308 Q N 2.076 121.868 119.800 -0.014 0.000 2.226 308 Q HA 0.896 5.237 4.340 0.002 0.000 0.256 308 Q C -0.186 175.819 176.000 0.007 0.000 0.962 308 Q CA -0.450 55.349 55.803 -0.006 0.000 0.887 308 Q CB 2.344 31.081 28.738 -0.001 0.000 1.282 308 Q HN 1.193 nan 8.270 nan 0.000 0.449 309 A N 0.750 123.574 122.820 0.007 0.000 2.354 309 A HA 0.785 5.106 4.320 0.002 0.000 0.321 309 A C -0.573 177.020 177.584 0.015 0.000 1.125 309 A CA -0.647 51.399 52.037 0.016 0.000 0.799 309 A CB 1.462 20.472 19.000 0.018 0.000 1.293 309 A HN 0.693 nan 8.150 nan 0.000 0.452 310 T N -1.009 113.557 114.554 0.019 0.000 2.823 310 T HA 0.619 4.970 4.350 0.002 0.000 0.279 310 T C -0.391 174.319 174.700 0.018 0.000 0.998 310 T CA -0.576 61.534 62.100 0.017 0.000 0.994 310 T CB 0.880 69.759 68.868 0.018 0.000 0.960 310 T HN 0.647 nan 8.240 nan 0.000 0.448 311 V N 4.585 124.508 119.914 0.014 0.000 2.607 311 V HA 0.596 4.717 4.120 0.002 0.000 0.289 311 V C 0.249 176.352 176.094 0.014 0.000 1.053 311 V CA -0.652 61.657 62.300 0.015 0.000 0.996 311 V CB 0.622 32.451 31.823 0.011 0.000 0.995 311 V HN 0.869 nan 8.190 nan 0.000 0.476 312 L N 0.000 121.233 121.223 0.016 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.849 54.840 0.015 0.000 0.813 312 L CB 0.000 42.070 42.059 0.018 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502