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 2bb3_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHXIWIVGSG TcRGQTTERA KEIIERAEVI YGSRRALELA GVVDDSRAXI DATA SEQUENCE LRSFKGXEIR RIXEEGRXRE VAVISTGDPX VAGLGRVLRE IAEDVEIKIE DATA SEQUENCE PAISSVQVAL ARLKVDLSEV AVVDCHXXXX XAELTELLKY RHLLILADSH DATA SEQUENCE FPLXXLGKRR VVLLENLcXX GERIRXGNAD SIELESDYTI IFVEREVXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRX DATA SEQUENCE XXXXXXDXXX XXXXXXXEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXERXXXXX XXXXXXXXXE XXXXXE 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.700 174.900 -0.334 0.000 0.946 -1 G CA 0.000 44.894 45.100 -0.344 0.000 0.502 3 W N 3.576 124.902 121.300 0.043 0.000 2.627 3 W HA 0.789 5.450 4.660 0.000 0.000 0.339 3 W C -0.626 175.924 176.519 0.051 0.000 1.058 3 W CA -0.578 56.792 57.345 0.041 0.000 1.223 3 W CB 1.830 31.312 29.460 0.038 0.000 1.389 3 W HN 0.270 nan 8.180 nan 0.000 0.541 4 I N 4.706 125.470 120.570 0.324 0.000 2.382 4 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 4 I C -0.399 175.873 176.117 0.257 0.000 1.007 4 I CA -1.128 60.308 61.300 0.227 0.000 1.142 4 I CB 0.709 38.796 38.000 0.145 0.000 1.289 4 I HN 0.118 nan 8.210 nan 0.000 0.453 5 V N 3.087 123.123 119.914 0.203 0.000 2.628 5 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 5 V C 0.243 176.396 176.094 0.099 0.000 1.045 5 V CA -0.399 61.988 62.300 0.145 0.000 0.905 5 V CB 1.561 33.429 31.823 0.075 0.000 0.997 5 V HN 0.721 nan 8.190 nan 0.000 0.436 6 G N 2.371 111.216 108.800 0.076 0.000 2.415 6 G HA2 0.435 4.395 3.960 -0.000 0.000 0.269 6 G HA3 0.435 4.395 3.960 -0.000 0.000 0.269 6 G C 0.797 175.720 174.900 0.037 0.000 1.209 6 G CA 0.122 45.255 45.100 0.056 0.000 0.835 6 G HN 1.585 nan 8.290 nan 0.000 0.534 7 S N 0.827 116.547 115.700 0.035 0.000 2.503 7 S HA 0.445 4.915 4.470 -0.000 0.000 0.217 7 S C 1.357 175.963 174.600 0.010 0.000 0.999 7 S CA 0.715 58.928 58.200 0.022 0.000 0.914 7 S CB -0.336 62.880 63.200 0.027 0.000 0.782 7 S HN 2.340 nan 8.310 nan 0.000 0.520 8 G N 0.078 108.885 108.800 0.012 0.000 2.685 8 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.387 8 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.387 8 G C 0.207 175.106 174.900 -0.001 0.000 1.324 8 G CA -0.111 44.992 45.100 0.004 0.000 0.878 8 G HN 0.323 nan 8.290 nan 0.000 0.527 9 T N -0.655 113.895 114.554 -0.008 0.000 3.085 9 T HA 0.253 4.603 4.350 -0.000 0.000 0.241 9 T C 1.064 175.747 174.700 -0.029 0.000 0.988 9 T CA 1.434 63.524 62.100 -0.017 0.000 1.117 9 T CB 0.006 68.867 68.868 -0.013 0.000 0.978 9 T HN 0.888 nan 8.240 nan 0.000 0.454 10 c N 2.208 120.793 118.600 -0.024 0.000 2.401 10 c HA 0.618 5.188 4.570 -0.000 0.000 0.356 10 c C 0.560 174.635 174.090 -0.024 0.000 1.192 10 c CA -1.525 54.788 56.329 -0.028 0.000 2.028 10 c CB 0.848 43.343 42.510 -0.025 0.000 2.344 10 c HN 0.345 nan 8.230 nan 0.000 0.525 11 R N 0.976 121.461 120.500 -0.025 0.000 2.570 11 R HA 0.364 4.704 4.340 -0.000 0.000 0.277 11 R C 1.021 177.310 176.300 -0.018 0.000 1.039 11 R CA 1.132 57.219 56.100 -0.021 0.000 1.065 11 R CB -0.310 29.977 30.300 -0.022 0.000 0.964 11 R HN 1.330 nan 8.270 nan 0.000 0.428 12 G N 2.540 111.330 108.800 -0.017 0.000 2.204 12 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.244 12 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.244 12 G C 0.247 175.139 174.900 -0.015 0.000 1.062 12 G CA -0.044 45.047 45.100 -0.016 0.000 0.798 12 G HN 0.658 nan 8.290 nan 0.000 0.496 13 Q N -0.231 119.561 119.800 -0.014 0.000 2.110 13 Q HA 0.151 4.490 4.340 -0.000 0.000 0.232 13 Q C 0.746 176.739 176.000 -0.010 0.000 0.810 13 Q CA 0.458 56.254 55.803 -0.011 0.000 1.083 13 Q CB 0.965 29.697 28.738 -0.010 0.000 1.193 13 Q HN 0.682 nan 8.270 nan 0.000 0.471 14 T N -0.313 114.233 114.554 -0.014 0.000 2.909 14 T HA 0.376 4.725 4.350 -0.000 0.000 0.289 14 T C 0.569 175.257 174.700 -0.021 0.000 1.005 14 T CA -0.532 61.558 62.100 -0.017 0.000 1.084 14 T CB 1.533 70.388 68.868 -0.021 0.000 0.975 14 T HN 0.112 nan 8.240 nan 0.000 0.509 15 T N -0.167 114.371 114.554 -0.026 0.000 2.928 15 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 15 T C 1.020 175.694 174.700 -0.044 0.000 1.008 15 T CA -0.984 61.099 62.100 -0.029 0.000 1.057 15 T CB 1.352 70.205 68.868 -0.025 0.000 1.018 15 T HN 0.553 nan 8.240 nan 0.000 0.493 16 E N 0.488 120.664 120.200 -0.041 0.000 2.209 16 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 16 E C 2.027 178.583 176.600 -0.073 0.000 0.993 16 E CA 0.826 57.197 56.400 -0.049 0.000 0.819 16 E CB -0.082 29.595 29.700 -0.038 0.000 0.745 16 E HN 0.657 nan 8.360 nan 0.000 0.477 17 R N 0.330 120.779 120.500 -0.085 0.000 2.090 17 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 17 R C 2.216 178.397 176.300 -0.198 0.000 1.110 17 R CA 0.970 56.986 56.100 -0.139 0.000 0.973 17 R CB -0.061 30.159 30.300 -0.133 0.000 0.869 17 R HN 0.089 nan 8.270 nan 0.000 0.440 18 A N 1.440 124.171 122.820 -0.149 0.000 1.940 18 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 18 A C 1.951 179.452 177.584 -0.139 0.000 1.176 18 A CA 1.525 53.472 52.037 -0.150 0.000 0.631 18 A CB -0.281 18.673 19.000 -0.076 0.000 0.814 18 A HN 0.299 nan 8.150 nan 0.000 0.446 19 K N -0.482 119.856 120.400 -0.104 0.000 2.025 19 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 19 K C 1.982 178.521 176.600 -0.100 0.000 1.049 19 K CA 1.322 57.559 56.287 -0.084 0.000 0.933 19 K CB -0.183 32.280 32.500 -0.061 0.000 0.714 19 K HN 0.466 nan 8.250 nan 0.000 0.438 20 E N 1.166 121.295 120.200 -0.119 0.000 2.038 20 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 20 E C 2.139 178.647 176.600 -0.153 0.000 1.000 20 E CA 1.214 57.543 56.400 -0.119 0.000 0.803 20 E CB -0.463 29.164 29.700 -0.123 0.000 0.750 20 E HN 0.360 nan 8.360 nan 0.000 0.448 21 I N 0.978 121.398 120.570 -0.250 0.000 2.208 21 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 21 I C 2.560 178.573 176.117 -0.174 0.000 1.097 21 I CA 1.111 62.216 61.300 -0.325 0.000 1.363 21 I CB -0.332 37.294 38.000 -0.623 0.000 1.051 21 I HN 0.024 nan 8.210 nan 0.000 0.413 22 I N 0.397 120.889 120.570 -0.129 0.000 2.315 22 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 22 I C 2.424 178.512 176.117 -0.049 0.000 1.117 22 I CA 1.352 62.613 61.300 -0.065 0.000 1.404 22 I CB -0.321 37.649 38.000 -0.050 0.000 1.071 22 I HN 0.251 nan 8.210 nan 0.000 0.419 23 E N 0.657 120.822 120.200 -0.058 0.000 2.047 23 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 23 E C 2.323 178.903 176.600 -0.032 0.000 0.987 23 E CA 0.895 57.270 56.400 -0.041 0.000 0.799 23 E CB -0.023 29.651 29.700 -0.043 0.000 0.752 23 E HN 0.426 nan 8.360 nan 0.000 0.449 24 R N 0.877 121.353 120.500 -0.041 0.000 2.120 24 R HA 0.010 4.349 4.340 -0.000 0.000 0.234 24 R C 1.006 177.307 176.300 0.001 0.000 1.123 24 R CA 0.474 56.562 56.100 -0.020 0.000 0.975 24 R CB -0.359 29.926 30.300 -0.025 0.000 0.866 24 R HN 0.011 nan 8.270 nan 0.000 0.446 25 A N 1.641 124.462 122.820 0.000 0.000 2.531 25 A HA -0.060 4.260 4.320 -0.000 0.000 0.236 25 A C 0.683 178.281 177.584 0.022 0.000 1.062 25 A CA 0.103 52.157 52.037 0.028 0.000 0.760 25 A CB 0.320 19.339 19.000 0.033 0.000 0.995 25 A HN 0.309 nan 8.150 nan 0.000 0.501 26 E N 0.516 120.737 120.200 0.036 0.000 2.190 26 E HA 0.162 4.512 4.350 -0.000 0.000 0.191 26 E C 0.071 176.675 176.600 0.008 0.000 0.978 26 E CA 0.743 57.157 56.400 0.023 0.000 0.839 26 E CB 0.553 30.275 29.700 0.035 0.000 0.787 26 E HN 0.441 nan 8.360 nan 0.000 0.473 27 V N 0.986 120.912 119.914 0.019 0.000 2.888 27 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 27 V C -1.825 174.253 176.094 -0.027 0.000 1.114 27 V CA -0.749 61.526 62.300 -0.041 0.000 0.940 27 V CB 1.861 33.660 31.823 -0.040 0.000 1.021 27 V HN -0.010 nan 8.190 nan 0.000 0.426 28 I N 6.656 127.147 120.570 -0.133 0.000 2.447 28 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 28 I C -1.412 174.613 176.117 -0.153 0.000 1.023 28 I CA -0.489 60.781 61.300 -0.050 0.000 1.083 28 I CB 1.867 39.852 38.000 -0.024 0.000 1.245 28 I HN 0.554 nan 8.210 nan 0.000 0.434 29 Y N 3.704 124.027 120.300 0.040 0.000 2.420 29 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 29 Y C 0.700 176.637 175.900 0.060 0.000 1.094 29 Y CA -0.600 57.518 58.100 0.029 0.000 1.126 29 Y CB 2.312 40.777 38.460 0.008 0.000 1.217 29 Y HN 0.632 nan 8.280 nan 0.000 0.462 30 G N 0.137 109.065 108.800 0.213 0.000 2.377 30 G HA2 0.381 4.341 3.960 -0.000 0.000 0.297 30 G HA3 0.381 4.341 3.960 -0.000 0.000 0.297 30 G C -1.187 173.848 174.900 0.226 0.000 1.547 30 G CA -0.882 44.357 45.100 0.232 0.000 0.833 30 G HN 0.753 nan 8.290 nan 0.000 0.583 31 S N 0.184 116.109 115.700 0.376 0.000 2.580 31 S HA 0.190 4.660 4.470 -0.000 0.000 0.266 31 S C 1.638 176.347 174.600 0.182 0.000 1.354 31 S CA 0.474 58.880 58.200 0.344 0.000 1.008 31 S CB 1.511 64.955 63.200 0.407 0.000 0.898 31 S HN 0.964 nan 8.310 nan 0.000 0.555 32 R N 1.523 122.107 120.500 0.141 0.000 2.083 32 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 32 R C 2.648 178.992 176.300 0.073 0.000 1.137 32 R CA 1.946 58.099 56.100 0.088 0.000 0.951 32 R CB -0.413 29.931 30.300 0.073 0.000 0.851 32 R HN 0.918 nan 8.270 nan 0.000 0.434 33 R N -0.153 120.393 120.500 0.078 0.000 2.120 33 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 33 R C 2.089 178.415 176.300 0.043 0.000 1.123 33 R CA 1.357 57.482 56.100 0.042 0.000 0.975 33 R CB -0.552 29.762 30.300 0.023 0.000 0.866 33 R HN 0.206 nan 8.270 nan 0.000 0.446 34 A N 2.082 124.948 122.820 0.076 0.000 1.902 34 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 34 A C 2.321 179.940 177.584 0.059 0.000 1.181 34 A CA 1.225 53.306 52.037 0.073 0.000 0.623 34 A CB -0.489 18.580 19.000 0.115 0.000 0.818 34 A HN 0.303 nan 8.150 nan 0.000 0.443 35 L N -0.940 120.321 121.223 0.065 0.000 2.056 35 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 35 L C 2.598 179.482 176.870 0.023 0.000 1.078 35 L CA 1.573 56.439 54.840 0.042 0.000 0.749 35 L CB -0.693 41.389 42.059 0.039 0.000 0.901 35 L HN 0.466 nan 8.230 nan 0.000 0.433 36 E N 0.469 120.681 120.200 0.021 0.000 2.012 36 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 36 E C 2.340 178.940 176.600 -0.000 0.000 1.007 36 E CA 1.301 57.705 56.400 0.007 0.000 0.816 36 E CB -0.243 29.459 29.700 0.002 0.000 0.762 36 E HN 0.351 nan 8.360 nan 0.000 0.451 37 L N 0.472 121.694 121.223 -0.001 0.000 2.021 37 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 37 L C 2.368 179.236 176.870 -0.004 0.000 1.074 37 L CA 1.338 56.174 54.840 -0.007 0.000 0.760 37 L CB -0.420 41.635 42.059 -0.006 0.000 0.889 37 L HN 0.179 nan 8.230 nan 0.000 0.433 38 A N -0.542 122.281 122.820 0.004 0.000 2.235 38 A HA 0.227 4.547 4.320 -0.000 0.000 0.208 38 A C 1.629 179.211 177.584 -0.004 0.000 1.172 38 A CA 0.693 52.731 52.037 0.001 0.000 0.786 38 A CB -0.697 18.309 19.000 0.010 0.000 0.804 38 A HN 0.580 nan 8.150 nan 0.000 0.479 39 G N -1.062 107.735 108.800 -0.004 0.000 2.246 39 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.273 39 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.273 39 G C 0.574 175.469 174.900 -0.008 0.000 1.055 39 G CA 0.886 45.981 45.100 -0.008 0.000 0.851 39 G HN 1.725 nan 8.290 nan 0.000 0.500 40 V N -3.753 116.158 119.914 -0.005 0.000 3.329 40 V HA 0.454 4.574 4.120 -0.000 0.000 0.317 40 V C 1.706 177.795 176.094 -0.008 0.000 1.495 40 V CA 0.827 63.122 62.300 -0.009 0.000 1.105 40 V CB 0.158 31.975 31.823 -0.010 0.000 0.985 40 V HN 0.660 nan 8.190 nan 0.000 0.475 41 V N 1.304 121.216 119.914 -0.002 0.000 2.720 41 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 41 V C 1.678 177.767 176.094 -0.007 0.000 1.082 41 V CA 2.809 65.109 62.300 -0.000 0.000 1.101 41 V CB -0.178 31.649 31.823 0.007 0.000 0.693 41 V HN 0.728 nan 8.190 nan 0.000 0.479 42 D N -0.638 119.756 120.400 -0.010 0.000 2.363 42 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 42 D C 0.570 176.860 176.300 -0.017 0.000 1.093 42 D CA -0.021 53.972 54.000 -0.012 0.000 0.837 42 D CB 0.105 40.900 40.800 -0.009 0.000 0.948 42 D HN 0.532 nan 8.370 nan 0.000 0.507 43 D N 0.817 121.205 120.400 -0.020 0.000 2.382 43 D HA -0.013 4.626 4.640 -0.000 0.000 0.240 43 D C 1.397 177.678 176.300 -0.032 0.000 1.146 43 D CA 0.133 54.118 54.000 -0.025 0.000 0.897 43 D CB 1.470 42.254 40.800 -0.027 0.000 1.197 43 D HN -0.021 nan 8.370 nan 0.000 0.432 44 S N 2.847 118.528 115.700 -0.031 0.000 2.436 44 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 44 S C 1.586 176.155 174.600 -0.051 0.000 1.014 44 S CA 0.323 58.502 58.200 -0.035 0.000 0.950 44 S CB 0.048 63.232 63.200 -0.026 0.000 0.784 44 S HN 0.480 nan 8.310 nan 0.000 0.504 45 R N 1.457 121.925 120.500 -0.053 0.000 2.276 45 R HA 0.375 4.715 4.340 -0.000 0.000 0.203 45 R C 1.120 177.348 176.300 -0.119 0.000 1.017 45 R CA 0.523 56.580 56.100 -0.073 0.000 1.010 45 R CB -0.303 29.967 30.300 -0.051 0.000 0.900 45 R HN 0.520 nan 8.270 nan 0.000 0.469 49 L N 8.366 129.610 121.223 0.034 0.000 2.453 49 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 49 L C 1.454 178.251 176.870 -0.122 0.000 1.182 49 L CA 0.854 55.634 54.840 -0.101 0.000 0.858 49 L CB 0.442 42.333 42.059 -0.279 0.000 1.120 49 L HN 0.629 nan 8.230 nan 0.000 0.474 50 R N 1.114 121.521 120.500 -0.156 0.000 2.257 50 R HA 0.217 4.557 4.340 -0.000 0.000 0.195 50 R C 0.223 176.503 176.300 -0.033 0.000 0.921 50 R CA 0.045 56.125 56.100 -0.033 0.000 1.069 50 R CB 0.516 30.817 30.300 0.003 0.000 1.115 50 R HN 0.634 nan 8.270 nan 0.000 0.571 51 S N -0.778 114.807 115.700 -0.192 0.000 2.648 51 S HA 0.491 4.961 4.470 -0.000 0.000 0.305 51 S C -0.741 173.651 174.600 -0.347 0.000 1.094 51 S CA -0.634 57.518 58.200 -0.081 0.000 0.983 51 S CB 0.943 64.118 63.200 -0.041 0.000 1.101 51 S HN 0.128 nan 8.310 nan 0.000 0.514 52 F N 1.095 121.056 119.950 0.018 0.000 2.817 52 F HA 0.341 4.868 4.527 -0.000 0.000 0.319 52 F C 0.505 176.306 175.800 0.002 0.000 1.136 52 F CA -0.640 57.369 58.000 0.014 0.000 1.177 52 F CB 0.440 39.456 39.000 0.027 0.000 1.088 52 F HN 0.385 nan 8.300 nan 0.000 0.520 53 K N 0.252 120.713 120.400 0.103 0.000 2.126 53 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 53 K C 1.030 177.644 176.600 0.023 0.000 1.007 53 K CA -0.457 55.866 56.287 0.060 0.000 0.928 53 K CB 0.486 33.006 32.500 0.034 0.000 1.013 53 K HN 0.088 nan 8.250 nan 0.000 0.473 57 I N 1.427 121.939 120.570 -0.095 0.000 2.617 57 I HA 0.087 4.256 4.170 -0.000 0.000 0.256 57 I C 2.070 178.132 176.117 -0.092 0.000 1.167 57 I CA 0.856 62.099 61.300 -0.094 0.000 1.469 57 I CB -0.300 37.685 38.000 -0.025 0.000 1.098 57 I HN 0.086 nan 8.210 nan 0.000 0.436 58 R N -0.182 120.276 120.500 -0.071 0.000 2.092 58 R HA -0.108 4.231 4.340 -0.000 0.000 0.231 58 R C 2.377 178.632 176.300 -0.075 0.000 1.119 58 R CA 0.966 57.030 56.100 -0.059 0.000 0.970 58 R CB -0.319 29.955 30.300 -0.043 0.000 0.864 58 R HN 0.288 nan 8.270 nan 0.000 0.440 59 R N 1.012 121.455 120.500 -0.095 0.000 2.070 59 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 59 R C 1.090 177.305 176.300 -0.142 0.000 1.137 59 R CA 1.044 57.083 56.100 -0.101 0.000 0.945 59 R CB -0.270 29.967 30.300 -0.106 0.000 0.845 59 R HN 0.048 nan 8.270 nan 0.000 0.430 63 E N 0.895 121.092 120.200 -0.004 0.000 2.204 63 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 63 E C 1.481 178.115 176.600 0.057 0.000 0.989 63 E CA 1.098 57.517 56.400 0.032 0.000 0.824 63 E CB -0.011 29.715 29.700 0.044 0.000 0.756 63 E HN 0.212 nan 8.360 nan 0.000 0.477 64 G N 1.261 110.090 108.800 0.048 0.000 3.061 64 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.208 64 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.208 64 G C 0.738 175.690 174.900 0.086 0.000 1.175 64 G CA -0.177 44.966 45.100 0.072 0.000 0.812 64 G HN -0.038 nan 8.290 nan 0.000 0.523 68 E N 1.467 121.717 120.200 0.084 0.000 2.003 68 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 68 E C -0.680 175.992 176.600 0.121 0.000 1.132 68 E CA -0.191 56.270 56.400 0.101 0.000 0.888 68 E CB 1.000 30.751 29.700 0.084 0.000 1.056 68 E HN 0.108 nan 8.360 nan 0.000 0.399 69 V N 2.340 122.345 119.914 0.151 0.000 2.532 69 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 69 V C 0.100 176.322 176.094 0.212 0.000 1.041 69 V CA -0.669 61.745 62.300 0.190 0.000 0.926 69 V CB 1.605 33.547 31.823 0.199 0.000 0.992 69 V HN 0.684 nan 8.190 nan 0.000 0.457 70 A N 3.834 126.786 122.820 0.220 0.000 2.414 70 A HA 0.889 5.209 4.320 -0.000 0.000 0.306 70 A C -1.208 176.515 177.584 0.233 0.000 1.054 70 A CA -0.557 51.613 52.037 0.221 0.000 0.724 70 A CB 2.004 21.093 19.000 0.149 0.000 1.267 70 A HN 0.635 nan 8.150 nan 0.000 0.418 71 V N 2.976 123.022 119.914 0.221 0.000 2.487 71 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 71 V C -0.497 175.710 176.094 0.188 0.000 1.028 71 V CA -0.210 62.219 62.300 0.216 0.000 0.860 71 V CB 1.468 33.401 31.823 0.183 0.000 0.991 71 V HN 0.737 nan 8.190 nan 0.000 0.427 72 I N 3.441 124.119 120.570 0.179 0.000 2.339 72 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 72 I C 0.284 176.498 176.117 0.161 0.000 0.994 72 I CA 0.025 61.410 61.300 0.143 0.000 1.191 72 I CB 1.778 39.843 38.000 0.109 0.000 1.343 72 I HN 0.613 nan 8.210 nan 0.000 0.458 73 S N 4.074 119.850 115.700 0.127 0.000 2.549 73 S HA 0.493 4.963 4.470 -0.000 0.000 0.297 73 S C 0.083 174.720 174.600 0.063 0.000 1.115 73 S CA -0.617 57.643 58.200 0.099 0.000 1.059 73 S CB 1.207 64.454 63.200 0.080 0.000 1.046 73 S HN 0.708 nan 8.310 nan 0.000 0.506 74 T N 2.038 116.613 114.554 0.036 0.000 2.926 74 T HA 0.546 4.896 4.350 -0.000 0.000 0.307 74 T C 1.277 175.992 174.700 0.026 0.000 1.059 74 T CA 0.139 62.257 62.100 0.031 0.000 1.122 74 T CB 0.114 69.001 68.868 0.030 0.000 0.972 74 T HN 1.563 nan 8.240 nan 0.000 0.545 75 G N 2.300 111.114 108.800 0.022 0.000 2.611 75 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.301 75 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.301 75 G C -0.289 174.627 174.900 0.027 0.000 1.233 75 G CA 0.493 45.605 45.100 0.020 0.000 0.993 75 G HN 1.111 nan 8.290 nan 0.000 0.553 76 D N 2.010 122.426 120.400 0.027 0.000 2.198 76 D HA 0.621 5.261 4.640 -0.000 0.000 0.245 76 D C -1.686 174.636 176.300 0.038 0.000 1.079 76 D CA -1.427 52.593 54.000 0.034 0.000 0.854 76 D CB 1.220 42.038 40.800 0.030 0.000 1.148 76 D HN 0.144 nan 8.370 nan 0.000 0.456 80 A N 2.612 125.444 122.820 0.021 0.000 2.745 80 A HA -0.053 4.267 4.320 -0.000 0.000 0.296 80 A C 1.089 178.679 177.584 0.011 0.000 1.500 80 A CA 1.764 53.815 52.037 0.023 0.000 0.766 80 A CB -1.264 17.745 19.000 0.014 0.000 1.030 80 A HN 2.101 nan 8.150 nan 0.000 0.489 81 G N -1.540 107.270 108.800 0.016 0.000 3.019 81 G HA2 0.548 4.508 3.960 -0.000 0.000 0.152 81 G HA3 0.548 4.508 3.960 -0.000 0.000 0.152 81 G C 0.738 175.650 174.900 0.020 0.000 1.320 81 G CA -0.263 44.839 45.100 0.005 0.000 1.013 81 G HN 0.604 nan 8.290 nan 0.000 0.593 82 L N 1.480 122.726 121.223 0.038 0.000 2.599 82 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 82 L C 2.782 179.680 176.870 0.046 0.000 1.141 82 L CA 0.395 55.270 54.840 0.058 0.000 0.877 82 L CB -0.332 41.781 42.059 0.090 0.000 1.009 82 L HN 0.629 nan 8.230 nan 0.000 0.447 83 G N 0.690 109.513 108.800 0.038 0.000 2.529 83 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 83 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 83 G C 1.758 176.675 174.900 0.028 0.000 1.177 83 G CA 0.721 45.840 45.100 0.031 0.000 0.773 83 G HN 0.302 nan 8.290 nan 0.000 0.573 84 R N -0.139 120.381 120.500 0.032 0.000 2.080 84 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 84 R C 2.915 179.228 176.300 0.022 0.000 1.137 84 R CA 1.800 57.916 56.100 0.028 0.000 0.943 84 R CB -0.687 29.632 30.300 0.032 0.000 0.846 84 R HN 0.455 nan 8.270 nan 0.000 0.431 85 V N -0.702 119.228 119.914 0.027 0.000 2.407 85 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 85 V C 2.018 178.123 176.094 0.018 0.000 1.055 85 V CA 1.567 63.881 62.300 0.024 0.000 1.049 85 V CB -0.684 31.161 31.823 0.038 0.000 0.662 85 V HN 0.230 nan 8.190 nan 0.000 0.455 86 L N -0.189 121.047 121.223 0.020 0.000 2.079 86 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 86 L C 3.065 179.938 176.870 0.004 0.000 1.081 86 L CA 2.028 56.875 54.840 0.011 0.000 0.752 86 L CB -0.624 41.443 42.059 0.012 0.000 0.896 86 L HN 0.247 nan 8.230 nan 0.000 0.433 87 R N -0.040 120.464 120.500 0.007 0.000 2.328 87 R HA -0.112 4.228 4.340 -0.000 0.000 0.207 87 R C 1.359 177.660 176.300 0.001 0.000 1.056 87 R CA 0.631 56.733 56.100 0.003 0.000 1.016 87 R CB -0.078 30.225 30.300 0.006 0.000 0.872 87 R HN 0.474 nan 8.270 nan 0.000 0.471 88 E N 0.170 120.370 120.200 0.002 0.000 2.474 88 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 88 E C -0.207 176.391 176.600 -0.005 0.000 1.039 88 E CA 0.012 56.411 56.400 -0.001 0.000 0.881 88 E CB 0.492 30.192 29.700 0.000 0.000 0.970 88 E HN 0.226 nan 8.360 nan 0.000 0.486 89 I N 1.201 121.767 120.570 -0.006 0.000 2.378 89 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 89 I C -0.050 176.060 176.117 -0.012 0.000 0.992 89 I CA -0.959 60.334 61.300 -0.010 0.000 1.154 89 I CB 1.704 39.697 38.000 -0.012 0.000 1.315 89 I HN -0.117 nan 8.210 nan 0.000 0.448 90 A N 6.008 128.820 122.820 -0.014 0.000 2.395 90 A HA 0.220 4.540 4.320 -0.000 0.000 0.286 90 A C 0.123 177.696 177.584 -0.018 0.000 1.193 90 A CA -0.228 51.800 52.037 -0.015 0.000 0.852 90 A CB -0.217 18.774 19.000 -0.015 0.000 1.118 90 A HN 0.738 nan 8.150 nan 0.000 0.524 91 E N 1.941 122.131 120.200 -0.017 0.000 2.105 91 E HA 0.071 4.421 4.350 -0.000 0.000 0.285 91 E C -0.234 176.355 176.600 -0.019 0.000 1.055 91 E CA -0.032 56.357 56.400 -0.019 0.000 0.843 91 E CB 0.970 30.659 29.700 -0.019 0.000 1.067 91 E HN 0.782 nan 8.360 nan 0.000 0.398 92 D N 2.620 123.006 120.400 -0.023 0.000 2.338 92 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 92 D C -0.058 176.234 176.300 -0.013 0.000 0.997 92 D CA 0.303 54.286 54.000 -0.029 0.000 0.880 92 D CB 0.662 41.433 40.800 -0.048 0.000 0.980 92 D HN 0.128 nan 8.370 nan 0.000 0.509 93 V N 1.137 121.048 119.914 -0.006 0.000 2.532 93 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 93 V C 0.164 176.255 176.094 -0.006 0.000 1.041 93 V CA -0.933 61.376 62.300 0.015 0.000 0.926 93 V CB 1.594 33.423 31.823 0.011 0.000 0.992 93 V HN 0.057 nan 8.190 nan 0.000 0.457 94 E N 3.038 123.232 120.200 -0.012 0.000 2.349 94 E HA 0.542 4.892 4.350 -0.000 0.000 0.265 94 E C -1.123 175.415 176.600 -0.102 0.000 1.064 94 E CA -0.316 56.049 56.400 -0.059 0.000 0.886 94 E CB 1.050 30.705 29.700 -0.074 0.000 1.036 94 E HN 0.577 nan 8.360 nan 0.000 0.413 95 I N 3.576 124.068 120.570 -0.129 0.000 2.466 95 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 95 I C -0.456 175.509 176.117 -0.253 0.000 1.026 95 I CA -0.748 60.456 61.300 -0.159 0.000 1.078 95 I CB 1.770 39.720 38.000 -0.083 0.000 1.249 95 I HN 0.375 nan 8.210 nan 0.000 0.429 96 K N 6.281 126.417 120.400 -0.439 0.000 2.259 96 K HA 0.656 4.976 4.320 -0.000 0.000 0.252 96 K C -1.120 175.291 176.600 -0.315 0.000 0.936 96 K CA -0.750 55.160 56.287 -0.629 0.000 0.810 96 K CB 2.474 34.075 32.500 -1.497 0.000 1.143 96 K HN 0.372 nan 8.250 nan 0.000 0.427 97 I N 2.487 123.008 120.570 -0.081 0.000 2.433 97 I HA 0.239 4.408 4.170 -0.000 0.000 0.292 97 I C -0.422 175.880 176.117 0.309 0.000 1.001 97 I CA -0.702 60.686 61.300 0.147 0.000 1.119 97 I CB 1.648 39.694 38.000 0.078 0.000 1.289 97 I HN 0.606 nan 8.210 nan 0.000 0.438 98 E N 8.720 129.150 120.200 0.383 0.000 2.129 98 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 98 E C -2.603 174.084 176.600 0.145 0.000 0.900 98 E CA -2.221 54.349 56.400 0.283 0.000 0.755 98 E CB 1.498 31.300 29.700 0.169 0.000 1.117 98 E HN 0.206 nan 8.360 nan 0.000 0.410 99 P HA 0.303 nan 4.420 nan 0.000 0.270 99 P C -1.239 176.089 177.300 0.046 0.000 1.223 99 P CA -0.127 63.014 63.100 0.068 0.000 0.785 99 P CB 1.128 32.863 31.700 0.057 0.000 0.923 100 A N 1.488 124.330 122.820 0.037 0.000 2.568 100 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 100 A C -1.146 176.449 177.584 0.018 0.000 1.159 100 A CA -0.581 51.469 52.037 0.023 0.000 0.679 100 A CB 0.760 19.774 19.000 0.023 0.000 1.285 100 A HN 0.336 nan 8.150 nan 0.000 0.428 101 I N 2.581 123.157 120.570 0.010 0.000 2.517 101 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 101 I C 1.117 177.239 176.117 0.008 0.000 1.106 101 I CA 0.500 61.804 61.300 0.007 0.000 1.402 101 I CB 0.021 38.020 38.000 -0.001 0.000 1.399 101 I HN 0.706 nan 8.210 nan 0.000 0.535 102 S N 3.885 119.591 115.700 0.010 0.000 2.672 102 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 102 S C 1.194 175.799 174.600 0.008 0.000 1.207 102 S CA -0.165 58.043 58.200 0.012 0.000 1.002 102 S CB 1.500 64.710 63.200 0.016 0.000 0.998 102 S HN 0.667 nan 8.310 nan 0.000 0.542 103 S N 0.566 116.274 115.700 0.013 0.000 2.423 103 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 103 S C 1.647 176.251 174.600 0.006 0.000 1.014 103 S CA 0.869 59.076 58.200 0.012 0.000 0.965 103 S CB -0.945 62.272 63.200 0.029 0.000 0.785 103 S HN 0.562 nan 8.310 nan 0.000 0.495 104 V N 2.280 122.200 119.914 0.009 0.000 2.343 104 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 104 V C 2.872 178.965 176.094 -0.001 0.000 1.051 104 V CA 2.189 64.494 62.300 0.009 0.000 1.036 104 V CB -0.899 30.934 31.823 0.017 0.000 0.654 104 V HN 0.569 nan 8.190 nan 0.000 0.451 105 Q N -0.742 119.057 119.800 -0.001 0.000 2.119 105 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 105 Q C 2.319 178.307 176.000 -0.020 0.000 0.972 105 Q CA 1.544 57.343 55.803 -0.008 0.000 0.847 105 Q CB -0.267 28.469 28.738 -0.003 0.000 0.903 105 Q HN 0.543 nan 8.270 nan 0.000 0.433 106 V N 1.094 120.997 119.914 -0.019 0.000 2.343 106 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 106 V C 2.286 178.355 176.094 -0.041 0.000 1.051 106 V CA 1.852 64.136 62.300 -0.027 0.000 1.036 106 V CB -1.005 30.805 31.823 -0.021 0.000 0.654 106 V HN 0.401 nan 8.190 nan 0.000 0.451 107 A N -0.183 122.612 122.820 -0.041 0.000 1.858 107 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 107 A C 2.114 179.632 177.584 -0.110 0.000 1.190 107 A CA 1.816 53.814 52.037 -0.066 0.000 0.617 107 A CB -0.664 18.309 19.000 -0.044 0.000 0.827 107 A HN 0.394 nan 8.150 nan 0.000 0.443 108 L N -0.392 120.778 121.223 -0.088 0.000 2.127 108 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 108 L C 2.910 179.720 176.870 -0.100 0.000 1.089 108 L CA 1.809 56.585 54.840 -0.106 0.000 0.757 108 L CB -1.164 40.866 42.059 -0.048 0.000 0.899 108 L HN 0.435 nan 8.230 nan 0.000 0.434 109 A N -1.140 121.637 122.820 -0.072 0.000 1.898 109 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 109 A C 2.331 179.869 177.584 -0.077 0.000 1.181 109 A CA 0.980 52.980 52.037 -0.062 0.000 0.620 109 A CB -0.290 18.685 19.000 -0.043 0.000 0.819 109 A HN 0.248 nan 8.150 nan 0.000 0.442 110 R N -0.175 120.273 120.500 -0.088 0.000 2.092 110 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 110 R C 1.839 178.063 176.300 -0.126 0.000 1.119 110 R CA 1.116 57.161 56.100 -0.092 0.000 0.970 110 R CB -1.005 29.243 30.300 -0.086 0.000 0.864 110 R HN 0.583 nan 8.270 nan 0.000 0.440 111 L N 0.874 121.984 121.223 -0.189 0.000 2.418 111 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 111 L C 0.215 176.959 176.870 -0.211 0.000 1.125 111 L CA 0.149 54.825 54.840 -0.273 0.000 0.835 111 L CB -0.123 41.618 42.059 -0.529 0.000 0.953 111 L HN 0.017 nan 8.230 nan 0.000 0.454 112 K N 0.142 120.455 120.400 -0.146 0.000 3.125 112 K HA -0.132 4.188 4.320 -0.000 0.000 0.268 112 K C -0.716 175.831 176.600 -0.089 0.000 1.078 112 K CA 0.265 56.496 56.287 -0.094 0.000 0.775 112 K CB -2.333 30.125 32.500 -0.070 0.000 1.253 112 K HN 0.118 nan 8.250 nan 0.000 0.486 113 V N 0.437 120.283 119.914 -0.114 0.000 2.628 113 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 113 V C 0.576 176.669 176.094 -0.003 0.000 1.045 113 V CA -0.912 61.354 62.300 -0.057 0.000 0.905 113 V CB 2.208 33.946 31.823 -0.140 0.000 0.997 113 V HN 0.207 nan 8.190 nan 0.000 0.436 114 D N 2.200 122.629 120.400 0.048 0.000 2.264 114 D HA 0.186 4.825 4.640 -0.000 0.000 0.249 114 D C 0.998 177.338 176.300 0.066 0.000 1.070 114 D CA -0.371 53.655 54.000 0.044 0.000 0.912 114 D CB 1.871 42.697 40.800 0.043 0.000 1.193 114 D HN 0.491 nan 8.370 nan 0.000 0.427 115 L N 2.883 124.134 121.223 0.047 0.000 2.127 115 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 115 L C 2.134 179.038 176.870 0.058 0.000 1.089 115 L CA 1.341 56.213 54.840 0.053 0.000 0.757 115 L CB -0.255 41.825 42.059 0.035 0.000 0.899 115 L HN 0.425 nan 8.230 nan 0.000 0.434 116 S N -2.162 113.566 115.700 0.046 0.000 2.607 116 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 116 S C 1.226 175.851 174.600 0.041 0.000 0.969 116 S CA 0.411 58.632 58.200 0.036 0.000 0.927 116 S CB -0.070 63.145 63.200 0.025 0.000 0.772 116 S HN 0.520 nan 8.310 nan 0.000 0.533 117 E N 0.372 120.614 120.200 0.071 0.000 2.498 117 E HA 0.234 4.584 4.350 -0.000 0.000 0.203 117 E C 0.327 176.982 176.600 0.092 0.000 1.013 117 E CA -0.047 56.394 56.400 0.067 0.000 0.927 117 E CB 1.368 31.155 29.700 0.145 0.000 1.012 117 E HN 0.596 nan 8.360 nan 0.000 0.482 118 V N -2.949 117.042 119.914 0.128 0.000 3.158 118 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 118 V C -1.331 174.819 176.094 0.093 0.000 1.181 118 V CA -1.100 61.294 62.300 0.155 0.000 1.054 118 V CB 1.886 33.856 31.823 0.246 0.000 1.085 118 V HN -0.130 nan 8.190 nan 0.000 0.446 119 A N 1.402 124.274 122.820 0.087 0.000 2.335 119 A HA 0.792 5.112 4.320 -0.000 0.000 0.304 119 A C -0.722 176.894 177.584 0.054 0.000 1.118 119 A CA -0.593 51.479 52.037 0.059 0.000 0.757 119 A CB 1.341 20.372 19.000 0.053 0.000 1.188 119 A HN 1.316 nan 8.150 nan 0.000 0.460 120 V N 3.404 123.344 119.914 0.044 0.000 2.488 120 V HA 0.410 4.530 4.120 -0.000 0.000 0.277 120 V C 0.324 176.426 176.094 0.014 0.000 1.046 120 V CA -0.065 62.254 62.300 0.031 0.000 0.986 120 V CB 1.152 32.992 31.823 0.029 0.000 0.989 120 V HN 1.008 nan 8.190 nan 0.000 0.475 121 V N 2.800 122.712 119.914 -0.003 0.000 2.540 121 V HA 0.632 4.751 4.120 -0.000 0.000 0.302 121 V C -0.600 175.464 176.094 -0.052 0.000 1.035 121 V CA -0.692 61.597 62.300 -0.019 0.000 0.873 121 V CB 1.928 33.747 31.823 -0.007 0.000 0.992 121 V HN 0.807 nan 8.190 nan 0.000 0.428 122 D N 4.997 125.349 120.400 -0.080 0.000 2.347 122 D HA 0.352 4.992 4.640 -0.000 0.000 0.235 122 D C -0.710 175.394 176.300 -0.327 0.000 1.149 122 D CA 0.103 54.019 54.000 -0.140 0.000 0.850 122 D CB 0.727 41.476 40.800 -0.084 0.000 1.061 122 D HN 0.823 nan 8.370 nan 0.000 0.487 123 C N 6.164 125.332 119.300 -0.219 0.000 2.303 123 C HA 0.606 5.066 4.460 -0.000 0.000 0.326 123 C C -0.178 174.755 174.990 -0.094 0.000 1.285 123 C CA -0.455 58.455 59.018 -0.180 0.000 1.675 123 C CB -0.241 27.607 27.740 0.179 0.000 2.289 123 C HN 0.775 nan 8.230 nan 0.000 0.512 131 E N 0.027 120.249 120.200 0.037 0.000 2.479 131 E HA 0.162 4.512 4.350 -0.000 0.000 0.193 131 E C 1.051 177.670 176.600 0.032 0.000 1.049 131 E CA 0.111 56.535 56.400 0.041 0.000 0.870 131 E CB 0.148 29.881 29.700 0.055 0.000 0.944 131 E HN 0.508 nan 8.360 nan 0.000 0.492 132 L N -0.157 121.078 121.223 0.021 0.000 2.546 132 L HA 0.071 4.411 4.340 -0.000 0.000 0.185 132 L C 2.262 179.125 176.870 -0.012 0.000 1.247 132 L CA 1.683 56.528 54.840 0.008 0.000 0.848 132 L CB -0.476 41.587 42.059 0.006 0.000 1.133 132 L HN 0.114 nan 8.230 nan 0.000 0.504 133 T N -1.167 113.377 114.554 -0.016 0.000 3.051 133 T HA -0.009 4.341 4.350 -0.000 0.000 0.255 133 T C 1.503 176.171 174.700 -0.052 0.000 1.085 133 T CA 0.312 62.387 62.100 -0.040 0.000 1.109 133 T CB 0.192 69.040 68.868 -0.033 0.000 0.921 133 T HN 0.219 nan 8.240 nan 0.000 0.488 134 E N 1.602 121.801 120.200 -0.002 0.000 1.999 134 E HA 0.036 4.385 4.350 -0.000 0.000 0.194 134 E C 2.285 178.941 176.600 0.094 0.000 0.995 134 E CA 1.026 57.457 56.400 0.052 0.000 0.825 134 E CB -0.827 28.923 29.700 0.083 0.000 0.777 134 E HN 0.459 nan 8.360 nan 0.000 0.459 135 L N 0.676 121.959 121.223 0.099 0.000 2.056 135 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 135 L C 2.660 179.562 176.870 0.053 0.000 1.078 135 L CA 0.635 55.560 54.840 0.142 0.000 0.749 135 L CB -0.446 41.666 42.059 0.089 0.000 0.901 135 L HN 0.070 nan 8.230 nan 0.000 0.433 136 L N -0.159 121.048 121.223 -0.027 0.000 2.447 136 L HA -0.222 4.118 4.340 -0.000 0.000 0.225 136 L C 2.510 179.274 176.870 -0.176 0.000 1.148 136 L CA 1.001 55.795 54.840 -0.078 0.000 0.808 136 L CB -0.402 41.616 42.059 -0.069 0.000 0.928 136 L HN 0.270 nan 8.230 nan 0.000 0.448 137 K N -0.684 119.512 120.400 -0.341 0.000 2.217 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 137 K C 1.069 177.241 176.600 -0.712 0.000 1.051 137 K CA 1.273 57.172 56.287 -0.647 0.000 0.952 137 K CB 0.146 32.007 32.500 -1.065 0.000 0.736 137 K HN 0.397 nan 8.250 nan 0.000 0.453 138 Y N -0.951 119.321 120.300 -0.046 0.000 2.499 138 Y HA 0.310 4.860 4.550 0.000 0.000 0.253 138 Y C 0.414 176.258 175.900 -0.093 0.000 1.105 138 Y CA -0.698 57.367 58.100 -0.059 0.000 1.240 138 Y CB 0.756 39.191 38.460 -0.040 0.000 1.289 138 Y HN -0.260 nan 8.280 nan 0.000 0.534 139 R N -0.006 120.512 120.500 0.030 0.000 2.740 139 R HA 0.309 4.649 4.340 -0.000 0.000 0.273 139 R C -1.046 175.215 176.300 -0.066 0.000 0.998 139 R CA -0.824 55.250 56.100 -0.043 0.000 0.900 139 R CB 1.146 31.472 30.300 0.043 0.000 1.223 139 R HN 0.121 nan 8.270 nan 0.000 0.466 140 H N 1.409 120.478 119.070 -0.002 0.000 2.607 140 H HA 0.346 4.902 4.556 -0.000 0.000 0.367 140 H C 0.178 175.451 175.328 -0.093 0.000 1.181 140 H CA 0.017 55.992 56.048 -0.122 0.000 1.402 140 H CB 0.956 30.676 29.762 -0.070 0.000 1.474 140 H HN 0.213 nan 8.280 nan 0.000 0.596 141 L N 2.064 123.248 121.223 -0.064 0.000 2.325 141 L HA 0.267 4.607 4.340 -0.000 0.000 0.278 141 L C -0.466 176.401 176.870 -0.005 0.000 1.023 141 L CA -0.922 53.901 54.840 -0.029 0.000 0.811 141 L CB 1.507 43.530 42.059 -0.061 0.000 1.249 141 L HN 0.170 nan 8.230 nan 0.000 0.431 142 L N 4.312 125.573 121.223 0.064 0.000 2.401 142 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 142 L C -0.594 176.279 176.870 0.006 0.000 1.004 142 L CA 0.082 54.984 54.840 0.103 0.000 0.881 142 L CB 1.069 43.218 42.059 0.151 0.000 1.219 142 L HN 0.355 nan 8.230 nan 0.000 0.441 143 I N 4.855 125.385 120.570 -0.067 0.000 2.331 143 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 143 I C -0.334 175.698 176.117 -0.141 0.000 0.998 143 I CA -0.472 60.744 61.300 -0.141 0.000 1.267 143 I CB 1.128 38.938 38.000 -0.317 0.000 1.386 143 I HN 0.365 nan 8.210 nan 0.000 0.476 144 L N 7.147 128.311 121.223 -0.099 0.000 2.295 144 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 144 L C 0.409 177.222 176.870 -0.096 0.000 1.079 144 L CA 0.079 54.875 54.840 -0.073 0.000 0.830 144 L CB 0.301 42.337 42.059 -0.038 0.000 1.200 144 L HN 0.716 nan 8.230 nan 0.000 0.438 145 A N 2.656 125.405 122.820 -0.119 0.000 2.387 145 A HA 0.848 5.167 4.320 -0.000 0.000 0.303 145 A C -1.159 176.390 177.584 -0.058 0.000 1.145 145 A CA -0.608 51.374 52.037 -0.092 0.000 0.801 145 A CB 1.508 20.358 19.000 -0.251 0.000 1.342 145 A HN 0.659 nan 8.150 nan 0.000 0.440 146 D N -1.851 118.548 120.400 -0.003 0.000 2.533 146 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 146 D C 0.860 177.114 176.300 -0.077 0.000 1.056 146 D CA 0.202 54.156 54.000 -0.077 0.000 1.054 146 D CB 0.557 41.328 40.800 -0.049 0.000 1.400 146 D HN 0.431 nan 8.370 nan 0.000 0.533 147 S N -1.254 114.306 115.700 -0.233 0.000 2.493 147 S HA -0.234 4.236 4.470 -0.000 0.000 0.243 147 S C 0.805 175.229 174.600 -0.295 0.000 0.991 147 S CA 0.759 58.788 58.200 -0.285 0.000 0.957 147 S CB -0.820 62.153 63.200 -0.378 0.000 0.756 147 S HN 0.567 nan 8.310 nan 0.000 0.521 148 H N -0.602 118.504 119.070 0.059 0.000 2.551 148 H HA 0.307 4.863 4.556 -0.000 0.000 0.271 148 H C 0.068 175.431 175.328 0.060 0.000 0.984 148 H CA -0.658 55.418 56.048 0.046 0.000 1.164 148 H CB -0.378 29.399 29.762 0.025 0.000 1.437 148 H HN 0.518 nan 8.280 nan 0.000 0.550 149 F N 5.740 125.717 119.950 0.046 0.000 2.602 149 F HA 0.103 4.630 4.527 -0.000 0.000 0.385 149 F C -1.932 173.883 175.800 0.024 0.000 1.063 149 F CA -2.025 55.992 58.000 0.028 0.000 1.233 149 F CB 0.862 39.860 39.000 -0.004 0.000 1.067 149 F HN -0.087 nan 8.300 nan 0.000 0.564 150 P HA 0.139 nan 4.420 nan 0.000 0.280 150 P C -0.234 176.794 177.300 -0.453 0.000 1.386 150 P CA 0.019 62.856 63.100 -0.438 0.000 0.899 150 P CB 0.567 32.045 31.700 -0.371 0.000 1.098 155 G N 2.222 111.035 108.800 0.020 0.000 2.634 155 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.309 155 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.309 155 G C 0.680 175.586 174.900 0.010 0.000 1.265 155 G CA 0.897 46.002 45.100 0.010 0.000 0.998 155 G HN 0.303 nan 8.290 nan 0.000 0.551 156 K N 1.270 121.672 120.400 0.004 0.000 2.387 156 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 156 K C 1.225 177.825 176.600 0.000 0.000 1.022 156 K CA -0.060 56.229 56.287 0.003 0.000 1.128 156 K CB 0.340 32.840 32.500 0.000 0.000 0.853 156 K HN 0.448 nan 8.250 nan 0.000 0.523 157 R N 1.763 122.262 120.500 -0.002 0.000 2.640 157 R HA 0.020 4.360 4.340 -0.000 0.000 0.270 157 R C 0.315 176.607 176.300 -0.013 0.000 1.024 157 R CA -0.042 56.051 56.100 -0.012 0.000 1.085 157 R CB 0.284 30.572 30.300 -0.020 0.000 0.963 157 R HN 0.180 nan 8.270 nan 0.000 0.426 158 R N 2.050 122.538 120.500 -0.020 0.000 2.543 158 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 158 R C -0.443 175.838 176.300 -0.031 0.000 1.074 158 R CA -0.307 55.784 56.100 -0.016 0.000 1.076 158 R CB 0.640 30.933 30.300 -0.010 0.000 0.993 158 R HN 0.500 nan 8.270 nan 0.000 0.459 159 V N 0.812 120.718 119.914 -0.013 0.000 3.049 159 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 159 V C -1.043 175.066 176.094 0.025 0.000 1.148 159 V CA -0.985 61.304 62.300 -0.017 0.000 0.990 159 V CB 2.171 33.979 31.823 -0.024 0.000 1.039 159 V HN 0.476 nan 8.190 nan 0.000 0.430 160 V N 3.884 123.839 119.914 0.068 0.000 2.448 160 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 160 V C -0.263 175.866 176.094 0.058 0.000 1.025 160 V CA -0.477 61.876 62.300 0.088 0.000 0.859 160 V CB 1.558 33.479 31.823 0.163 0.000 0.988 160 V HN 0.804 nan 8.190 nan 0.000 0.431 161 L N 6.129 127.367 121.223 0.025 0.000 2.272 161 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 161 L C -0.986 175.886 176.870 0.005 0.000 1.032 161 L CA -0.502 54.342 54.840 0.006 0.000 0.810 161 L CB 1.369 43.428 42.059 -0.000 0.000 1.205 161 L HN 0.464 nan 8.230 nan 0.000 0.422 162 L N 4.281 125.505 121.223 0.001 0.000 2.313 162 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 162 L C -0.151 176.724 176.870 0.008 0.000 1.028 162 L CA -0.048 54.790 54.840 -0.003 0.000 0.871 162 L CB 1.056 43.107 42.059 -0.014 0.000 1.242 162 L HN 0.527 nan 8.230 nan 0.000 0.434 163 E N 3.233 123.441 120.200 0.013 0.000 2.179 163 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 163 E C -0.358 176.261 176.600 0.033 0.000 0.945 163 E CA -0.804 55.617 56.400 0.034 0.000 0.792 163 E CB 0.885 30.603 29.700 0.030 0.000 1.125 163 E HN 0.405 nan 8.360 nan 0.000 0.397 164 N N 1.842 120.579 118.700 0.062 0.000 2.725 164 N HA -0.211 4.528 4.740 -0.000 0.000 0.251 164 N C -0.685 174.812 175.510 -0.022 0.000 1.031 164 N CA 0.636 53.692 53.050 0.010 0.000 0.720 164 N CB -1.414 37.073 38.487 0.001 0.000 0.930 164 N HN 0.554 nan 8.380 nan 0.000 0.543 165 L N 0.108 121.324 121.223 -0.012 0.000 2.559 165 L HA 0.012 4.351 4.340 -0.000 0.000 0.274 165 L C 1.370 178.216 176.870 -0.040 0.000 1.205 165 L CA 0.387 55.213 54.840 -0.023 0.000 0.907 165 L CB 0.053 42.102 42.059 -0.016 0.000 1.153 165 L HN 0.499 nan 8.230 nan 0.000 0.490 170 E N 1.169 121.360 120.200 -0.015 0.000 2.480 170 E HA 0.322 4.671 4.350 -0.000 0.000 0.258 170 E C -0.016 176.580 176.600 -0.007 0.000 0.984 170 E CA 0.356 56.749 56.400 -0.013 0.000 0.930 170 E CB 0.460 30.148 29.700 -0.020 0.000 0.936 170 E HN 0.297 nan 8.360 nan 0.000 0.466 171 R N 4.084 124.583 120.500 -0.003 0.000 2.698 171 R HA 0.504 4.844 4.340 -0.000 0.000 0.275 171 R C -0.884 175.414 176.300 -0.004 0.000 1.001 171 R CA -0.789 55.309 56.100 -0.002 0.000 0.896 171 R CB 1.611 31.913 30.300 0.003 0.000 1.218 171 R HN 0.535 nan 8.270 nan 0.000 0.462 172 I N 2.941 123.507 120.570 -0.007 0.000 2.447 172 I HA 0.474 4.643 4.170 -0.000 0.000 0.287 172 I C -0.285 175.830 176.117 -0.003 0.000 1.023 172 I CA -0.654 60.641 61.300 -0.008 0.000 1.083 172 I CB 1.935 39.924 38.000 -0.018 0.000 1.245 172 I HN 0.451 nan 8.210 nan 0.000 0.434 176 N N 0.291 118.997 118.700 0.010 0.000 2.443 176 N HA 0.453 5.192 4.740 -0.000 0.000 0.295 176 N C 1.280 176.800 175.510 0.017 0.000 1.076 176 N CA 0.185 53.240 53.050 0.010 0.000 0.919 176 N CB 2.144 40.636 38.487 0.008 0.000 1.176 176 N HN 0.670 nan 8.380 nan 0.000 0.487 177 A N 1.913 124.746 122.820 0.021 0.000 1.927 177 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 177 A C 1.542 179.149 177.584 0.039 0.000 1.185 177 A CA 2.096 54.157 52.037 0.040 0.000 0.639 177 A CB -0.416 18.615 19.000 0.051 0.000 0.820 177 A HN 0.836 nan 8.150 nan 0.000 0.451 178 D N -0.323 120.093 120.400 0.025 0.000 2.348 178 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 178 D C 1.189 177.500 176.300 0.017 0.000 0.970 178 D CA 1.369 55.381 54.000 0.020 0.000 0.889 178 D CB -0.463 40.344 40.800 0.012 0.000 0.912 178 D HN 0.529 nan 8.370 nan 0.000 0.524 179 S N -0.754 114.956 115.700 0.017 0.000 2.941 179 S HA 0.365 4.835 4.470 -0.000 0.000 0.251 179 S C 0.027 174.636 174.600 0.016 0.000 1.029 179 S CA -0.884 57.325 58.200 0.014 0.000 1.062 179 S CB -0.307 62.899 63.200 0.011 0.000 0.977 179 S HN 0.271 nan 8.310 nan 0.000 0.552 180 I N 1.040 121.622 120.570 0.021 0.000 2.686 180 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 180 I C -1.656 174.477 176.117 0.026 0.000 1.114 180 I CA -0.645 60.668 61.300 0.021 0.000 1.038 180 I CB 2.240 40.252 38.000 0.020 0.000 1.238 180 I HN 0.029 nan 8.210 nan 0.000 0.420 181 E N 5.917 126.130 120.200 0.022 0.000 2.195 181 E HA 0.539 4.889 4.350 -0.000 0.000 0.271 181 E C -1.045 175.567 176.600 0.020 0.000 0.923 181 E CA -0.472 55.942 56.400 0.024 0.000 0.790 181 E CB 2.051 31.762 29.700 0.017 0.000 1.155 181 E HN 0.427 nan 8.360 nan 0.000 0.402 182 L N 2.410 123.647 121.223 0.024 0.000 2.439 182 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 182 L C 1.188 178.054 176.870 -0.007 0.000 1.153 182 L CA 0.213 55.060 54.840 0.011 0.000 0.808 182 L CB 0.569 42.642 42.059 0.022 0.000 1.126 182 L HN 0.768 nan 8.230 nan 0.000 0.460 183 E N -0.897 119.295 120.200 -0.013 0.000 2.633 183 E HA 0.090 4.440 4.350 -0.000 0.000 0.214 183 E C 0.140 176.729 176.600 -0.018 0.000 0.898 183 E CA -0.207 56.183 56.400 -0.015 0.000 1.422 183 E CB 0.887 30.587 29.700 0.001 0.000 1.398 183 E HN 0.381 nan 8.360 nan 0.000 0.752 184 S N 0.205 115.897 115.700 -0.014 0.000 2.503 184 S HA 0.222 4.692 4.470 -0.000 0.000 0.301 184 S C -0.205 174.355 174.600 -0.067 0.000 1.087 184 S CA -0.578 57.625 58.200 0.006 0.000 1.042 184 S CB 1.507 64.751 63.200 0.074 0.000 1.043 184 S HN 0.065 nan 8.310 nan 0.000 0.489 185 D N 2.102 122.414 120.400 -0.148 0.000 2.363 185 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 185 D C -0.621 175.356 176.300 -0.539 0.000 1.020 185 D CA 0.883 54.671 54.000 -0.353 0.000 0.892 185 D CB 0.018 40.552 40.800 -0.444 0.000 0.900 185 D HN 0.581 nan 8.370 nan 0.000 0.531 186 Y N 0.334 120.624 120.300 -0.018 0.000 2.836 186 Y HA 0.288 4.837 4.550 -0.000 0.000 0.359 186 Y C 0.045 175.929 175.900 -0.026 0.000 1.060 186 Y CA -0.461 57.628 58.100 -0.018 0.000 1.161 186 Y CB 0.727 39.178 38.460 -0.014 0.000 1.225 186 Y HN -0.373 nan 8.280 nan 0.000 0.621 187 T N 3.597 118.163 114.554 0.020 0.000 2.809 187 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 187 T C -0.299 174.378 174.700 -0.039 0.000 0.992 187 T CA -0.549 61.548 62.100 -0.006 0.000 0.957 187 T CB 1.155 70.001 68.868 -0.037 0.000 0.942 187 T HN 0.160 nan 8.240 nan 0.000 0.439 188 I N 3.960 124.516 120.570 -0.023 0.000 2.359 188 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 188 I C -0.065 176.024 176.117 -0.046 0.000 0.987 188 I CA -0.690 60.590 61.300 -0.034 0.000 1.225 188 I CB 1.464 39.463 38.000 -0.002 0.000 1.366 188 I HN 0.592 nan 8.210 nan 0.000 0.466 189 I N 6.591 127.104 120.570 -0.096 0.000 2.359 189 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 189 I C -0.477 175.632 176.117 -0.013 0.000 1.018 189 I CA -0.580 60.657 61.300 -0.105 0.000 1.173 189 I CB 1.092 38.919 38.000 -0.288 0.000 1.326 189 I HN 0.352 nan 8.210 nan 0.000 0.462 190 F N 8.356 128.246 119.950 -0.099 0.000 2.424 190 F HA 0.417 4.944 4.527 -0.000 0.000 0.356 190 F C -0.322 175.433 175.800 -0.074 0.000 1.110 190 F CA -0.471 57.478 58.000 -0.084 0.000 1.161 190 F CB 0.816 39.762 39.000 -0.090 0.000 1.115 190 F HN 0.047 nan 8.300 nan 0.000 0.507 191 V N 6.408 125.910 119.914 -0.686 0.000 2.313 191 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 191 V C -0.016 175.625 176.094 -0.754 0.000 1.017 191 V CA -0.988 60.982 62.300 -0.551 0.000 0.823 191 V CB 0.990 32.660 31.823 -0.254 0.000 1.010 191 V HN 0.719 nan 8.190 nan 0.000 0.443 192 E N 4.231 124.002 120.200 -0.716 0.000 2.413 192 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 192 E C 0.668 177.244 176.600 -0.041 0.000 1.015 192 E CA -0.347 55.811 56.400 -0.402 0.000 0.916 192 E CB 0.677 30.262 29.700 -0.192 0.000 0.947 192 E HN 0.746 nan 8.360 nan 0.000 0.440 193 R N 2.365 123.009 120.500 0.240 0.000 2.707 193 R HA 0.169 4.509 4.340 -0.000 0.000 0.270 193 R C -0.589 175.712 176.300 0.001 0.000 1.083 193 R CA -0.482 55.638 56.100 0.033 0.000 1.182 193 R CB 0.407 30.662 30.300 -0.074 0.000 1.084 193 R HN 0.373 nan 8.270 nan 0.000 0.528 194 E N 0.678 120.850 120.200 -0.047 0.000 2.338 194 E HA 0.303 4.653 4.350 -0.000 0.000 0.272 194 E C -0.547 176.026 176.600 -0.045 0.000 1.029 194 E CA -0.635 55.737 56.400 -0.047 0.000 0.872 194 E CB 1.437 31.096 29.700 -0.069 0.000 1.015 194 E HN 0.368 nan 8.360 nan 0.000 0.417 374 E N 0.000 120.207 120.200 0.011 0.000 2.725 374 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 374 E CA 0.000 56.410 56.400 0.016 0.000 0.976 374 E CB 0.000 29.710 29.700 0.018 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440