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 1xr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRMAPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRESLRN LRGYYNQSEA GSHTLQRMYG DATA SEQUENCE cDVGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQWRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.768 174.900 -0.220 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 2 S N 0.324 115.836 115.700 -0.313 0.000 2.654 2 S HA 0.814 5.281 4.470 -0.004 0.000 0.283 2 S C -0.894 173.372 174.600 -0.557 0.000 1.180 2 S CA -0.510 57.527 58.200 -0.271 0.000 1.021 2 S CB 0.979 64.101 63.200 -0.130 0.000 1.018 2 S HN 0.533 nan 8.310 nan 0.000 0.532 3 H N 0.131 119.219 119.070 0.030 0.000 2.980 3 H HA 0.594 5.148 4.556 -0.003 0.000 0.367 3 H C -0.775 174.595 175.328 0.071 0.000 1.206 3 H CA -0.637 55.441 56.048 0.050 0.000 1.126 3 H CB 1.922 31.711 29.762 0.044 0.000 1.838 3 H HN 0.698 nan 8.280 nan 0.000 0.552 4 S N 1.093 116.933 115.700 0.232 0.000 2.569 4 S HA 0.632 5.099 4.470 -0.004 0.000 0.280 4 S C -0.603 174.136 174.600 0.232 0.000 1.111 4 S CA -0.936 57.379 58.200 0.191 0.000 0.887 4 S CB 2.676 65.954 63.200 0.129 0.000 1.095 4 S HN 0.599 nan 8.310 nan 0.000 0.476 5 M N 2.510 122.253 119.600 0.238 0.000 2.383 5 M HA 0.655 5.133 4.480 -0.004 0.000 0.325 5 M C -1.388 175.042 176.300 0.217 0.000 1.092 5 M CA -0.379 55.094 55.300 0.289 0.000 0.961 5 M CB 1.422 34.242 32.600 0.366 0.000 1.672 5 M HN 0.747 nan 8.290 nan 0.000 0.438 6 R N 3.508 124.095 120.500 0.144 0.000 2.604 6 R HA 0.421 4.759 4.340 -0.004 0.000 0.281 6 R C -2.128 174.002 176.300 -0.284 0.000 1.020 6 R CA -0.550 55.492 56.100 -0.098 0.000 0.899 6 R CB 1.917 32.116 30.300 -0.169 0.000 1.205 6 R HN 0.734 nan 8.270 nan 0.000 0.450 7 Y N 1.516 121.512 120.300 -0.507 0.000 2.387 7 Y HA 0.498 5.045 4.550 -0.004 0.000 0.336 7 Y C -0.149 175.341 175.900 -0.683 0.000 1.067 7 Y CA -0.492 57.321 58.100 -0.478 0.000 1.114 7 Y CB 1.474 39.496 38.460 -0.730 0.000 1.208 7 Y HN 0.358 nan 8.280 nan 0.000 0.458 8 F N 2.906 122.894 119.950 0.063 0.000 2.460 8 F HA 0.411 4.935 4.527 -0.005 0.000 0.341 8 F C -1.131 174.808 175.800 0.232 0.000 1.130 8 F CA -1.178 56.865 58.000 0.071 0.000 0.962 8 F CB 0.795 39.847 39.000 0.087 0.000 1.171 8 F HN 0.287 nan 8.300 nan 0.000 0.436 9 Y N 1.225 121.592 120.300 0.113 0.000 2.341 9 Y HA 0.581 5.129 4.550 -0.004 0.000 0.337 9 Y C 0.218 176.072 175.900 -0.077 0.000 1.014 9 Y CA -1.875 56.159 58.100 -0.109 0.000 1.111 9 Y CB 1.895 40.296 38.460 -0.098 0.000 1.194 9 Y HN 0.377 nan 8.280 nan 0.000 0.462 10 T N 2.657 117.163 114.554 -0.080 0.000 2.840 10 T HA 0.749 5.097 4.350 -0.004 0.000 0.287 10 T C -0.671 174.008 174.700 -0.034 0.000 0.991 10 T CA -0.696 61.408 62.100 0.006 0.000 0.964 10 T CB 1.195 70.070 68.868 0.011 0.000 0.954 10 T HN 0.681 nan 8.240 nan 0.000 0.438 11 A N 4.277 127.192 122.820 0.159 0.000 2.318 11 A HA 0.868 5.186 4.320 -0.004 0.000 0.317 11 A C -0.563 177.145 177.584 0.207 0.000 1.159 11 A CA -0.787 51.408 52.037 0.263 0.000 0.799 11 A CB 0.628 19.913 19.000 0.474 0.000 1.194 11 A HN 0.832 nan 8.150 nan 0.000 0.479 12 M N 2.776 122.472 119.600 0.160 0.000 2.204 12 M HA 0.324 4.801 4.480 -0.004 0.000 0.293 12 M C 0.204 176.570 176.300 0.111 0.000 0.994 12 M CA -0.343 55.025 55.300 0.113 0.000 0.925 12 M CB 2.361 34.998 32.600 0.062 0.000 1.577 12 M HN 0.774 nan 8.290 nan 0.000 0.439 13 S N 2.679 118.450 115.700 0.119 0.000 2.632 13 S HA 0.746 5.214 4.470 -0.004 0.000 0.267 13 S C -0.068 174.567 174.600 0.058 0.000 1.276 13 S CA -0.804 57.459 58.200 0.105 0.000 0.998 13 S CB 0.831 64.118 63.200 0.145 0.000 0.953 13 S HN 0.868 nan 8.310 nan 0.000 0.547 14 R N -1.218 119.311 120.500 0.050 0.000 2.857 14 R HA 0.321 4.658 4.340 -0.004 0.000 0.216 14 R C -3.496 172.820 176.300 0.026 0.000 1.555 14 R CA -1.307 54.808 56.100 0.024 0.000 1.408 14 R CB -0.531 29.781 30.300 0.020 0.000 1.553 14 R HN 0.344 nan 8.270 nan 0.000 0.708 15 P HA 0.055 nan 4.420 nan 0.000 0.262 15 P C 0.956 178.268 177.300 0.019 0.000 1.182 15 P CA 1.691 64.809 63.100 0.031 0.000 0.761 15 P CB 0.962 32.684 31.700 0.036 0.000 0.795 16 G N 3.234 112.045 108.800 0.019 0.000 2.199 16 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.254 16 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.254 16 G C 0.639 175.546 174.900 0.011 0.000 0.982 16 G CA -0.300 44.808 45.100 0.013 0.000 0.632 16 G HN 0.568 nan 8.290 nan 0.000 0.529 17 R N 0.255 120.764 120.500 0.014 0.000 2.748 17 R HA 0.498 4.835 4.340 -0.004 0.000 0.395 17 R C 1.067 177.376 176.300 0.016 0.000 1.128 17 R CA 0.397 56.504 56.100 0.011 0.000 1.042 17 R CB 0.580 30.884 30.300 0.007 0.000 1.392 17 R HN 1.461 nan 8.270 nan 0.000 0.582 18 G N 1.070 109.882 108.800 0.019 0.000 2.660 18 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.247 18 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.247 18 G C -0.695 174.225 174.900 0.034 0.000 1.328 18 G CA -0.866 44.248 45.100 0.024 0.000 0.884 18 G HN 0.134 nan 8.290 nan 0.000 0.531 19 E N 0.778 121.002 120.200 0.040 0.000 2.345 19 E HA 0.443 4.791 4.350 -0.004 0.000 0.259 19 E C -2.021 174.621 176.600 0.070 0.000 1.117 19 E CA -1.384 55.047 56.400 0.053 0.000 0.913 19 E CB 0.256 29.988 29.700 0.052 0.000 1.057 19 E HN 0.261 nan 8.360 nan 0.000 0.432 20 P HA 0.009 nan 4.420 nan 0.000 0.265 20 P C -0.148 177.236 177.300 0.140 0.000 1.193 20 P CA 0.348 63.519 63.100 0.118 0.000 0.765 20 P CB 0.401 32.190 31.700 0.149 0.000 0.823 21 R N 3.218 123.792 120.500 0.124 0.000 2.491 21 R HA 0.322 4.660 4.340 -0.004 0.000 0.283 21 R C -0.977 175.445 176.300 0.205 0.000 1.072 21 R CA -0.215 55.962 56.100 0.128 0.000 1.048 21 R CB 0.048 30.386 30.300 0.065 0.000 0.983 21 R HN 0.369 nan 8.270 nan 0.000 0.450 22 F N 5.922 125.919 119.950 0.079 0.000 2.477 22 F HA 0.493 5.017 4.527 -0.004 0.000 0.335 22 F C -1.151 174.715 175.800 0.111 0.000 1.130 22 F CA -0.766 57.284 58.000 0.084 0.000 0.948 22 F CB 0.922 39.976 39.000 0.091 0.000 1.154 22 F HN 0.339 nan 8.300 nan 0.000 0.439 23 I N 5.331 125.561 120.570 -0.567 0.000 2.509 23 I HA 0.715 4.882 4.170 -0.004 0.000 0.293 23 I C -0.770 174.992 176.117 -0.591 0.000 1.020 23 I CA -0.933 60.147 61.300 -0.367 0.000 1.088 23 I CB 2.038 39.942 38.000 -0.161 0.000 1.267 23 I HN 0.744 nan 8.210 nan 0.000 0.430 24 A N 6.010 128.701 122.820 -0.215 0.000 2.343 24 A HA 0.802 5.119 4.320 -0.004 0.000 0.308 24 A C -0.845 176.847 177.584 0.180 0.000 1.092 24 A CA -0.574 51.462 52.037 -0.001 0.000 0.751 24 A CB 1.446 20.446 19.000 0.001 0.000 1.203 24 A HN 0.568 nan 8.150 nan 0.000 0.452 25 V N 0.221 120.292 119.914 0.262 0.000 2.680 25 V HA 0.991 5.108 4.120 -0.004 0.000 0.309 25 V C 0.189 176.402 176.094 0.198 0.000 1.052 25 V CA -0.128 62.273 62.300 0.167 0.000 0.908 25 V CB 1.498 33.377 31.823 0.093 0.000 1.001 25 V HN 1.352 nan 8.190 nan 0.000 0.431 26 G N 2.386 111.057 108.800 -0.215 0.000 2.461 26 G HA2 0.688 4.645 3.960 -0.004 0.000 0.323 26 G HA3 0.688 4.645 3.960 -0.004 0.000 0.323 26 G C -1.866 172.756 174.900 -0.464 0.000 1.229 26 G CA -0.599 44.082 45.100 -0.698 0.000 0.941 26 G HN 0.681 nan 8.290 nan 0.000 0.477 27 Y N 0.389 120.723 120.300 0.058 0.000 2.499 27 Y HA 0.521 5.068 4.550 -0.004 0.000 0.347 27 Y C -0.060 176.168 175.900 0.545 0.000 0.987 27 Y CA -0.776 57.569 58.100 0.408 0.000 1.044 27 Y CB 2.891 41.550 38.460 0.331 0.000 1.245 27 Y HN 0.365 nan 8.280 nan 0.000 0.461 28 V N 4.206 124.530 119.914 0.683 0.000 2.384 28 V HA 0.272 4.390 4.120 -0.004 0.000 0.287 28 V C -0.198 176.167 176.094 0.452 0.000 1.020 28 V CA -0.783 61.777 62.300 0.433 0.000 0.850 28 V CB 0.862 32.815 31.823 0.218 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.332 123.953 120.400 0.369 0.000 3.574 29 D HA -0.245 4.392 4.640 -0.004 0.000 0.153 29 D C 0.478 176.989 176.300 0.351 0.000 0.965 29 D CA 1.804 55.990 54.000 0.309 0.000 1.047 29 D CB -0.287 40.712 40.800 0.331 0.000 0.492 29 D HN 0.717 nan 8.370 nan 0.000 0.492 30 D N 0.808 121.434 120.400 0.376 0.000 2.460 30 D HA 0.132 4.769 4.640 -0.004 0.000 0.229 30 D C -0.260 176.495 176.300 0.760 0.000 1.170 30 D CA 0.384 54.668 54.000 0.474 0.000 0.827 30 D CB 0.146 41.123 40.800 0.295 0.000 0.973 30 D HN 0.040 nan 8.370 nan 0.000 0.496 31 T N 1.057 116.051 114.554 0.734 0.000 2.788 31 T HA 0.149 4.496 4.350 -0.004 0.000 0.296 31 T C 0.054 174.957 174.700 0.338 0.000 1.009 31 T CA -0.512 61.917 62.100 0.547 0.000 0.949 31 T CB 2.265 71.446 68.868 0.522 0.000 0.946 31 T HN 0.001 nan 8.240 nan 0.000 0.453 32 Q N 2.677 122.416 119.800 -0.102 0.000 2.332 32 Q HA 0.279 4.617 4.340 -0.004 0.000 0.263 32 Q C -0.097 175.797 176.000 -0.178 0.000 0.979 32 Q CA -0.053 55.352 55.803 -0.663 0.000 0.885 32 Q CB 0.332 28.616 28.738 -0.756 0.000 1.218 32 Q HN 0.827 nan 8.270 nan 0.000 0.405 33 F N 2.333 122.088 119.950 -0.325 0.000 2.834 33 F HA 0.317 4.841 4.527 -0.005 0.000 0.332 33 F C -0.651 175.023 175.800 -0.210 0.000 1.056 33 F CA -0.398 57.382 58.000 -0.367 0.000 1.178 33 F CB 0.382 39.038 39.000 -0.574 0.000 1.037 33 F HN 0.197 nan 8.300 nan 0.000 0.580 34 V N -0.588 118.912 119.914 -0.691 0.000 3.114 34 V HA 0.715 4.833 4.120 -0.004 0.000 0.308 34 V C -1.022 174.971 176.094 -0.168 0.000 1.168 34 V CA -1.103 61.031 62.300 -0.277 0.000 1.015 34 V CB 1.986 33.716 31.823 -0.156 0.000 1.050 34 V HN 0.435 nan 8.190 nan 0.000 0.433 35 R N 1.657 122.156 120.500 -0.001 0.000 2.626 35 R HA 0.658 4.995 4.340 -0.004 0.000 0.274 35 R C -2.588 173.803 176.300 0.151 0.000 1.031 35 R CA -0.499 55.624 56.100 0.039 0.000 0.898 35 R CB 2.590 32.869 30.300 -0.035 0.000 1.222 35 R HN 0.897 nan 8.270 nan 0.000 0.455 36 F N 2.708 122.663 119.950 0.008 0.000 2.551 36 F HA 0.467 4.992 4.527 -0.005 0.000 0.316 36 F C -1.401 174.391 175.800 -0.013 0.000 1.089 36 F CA -0.522 57.492 58.000 0.023 0.000 0.915 36 F CB 1.929 40.969 39.000 0.066 0.000 1.186 36 F HN 0.483 nan 8.300 nan 0.000 0.456 37 D N 2.458 122.434 120.400 -0.706 0.000 2.855 37 D HA 0.165 4.802 4.640 -0.004 0.000 0.241 37 D C 0.313 176.211 176.300 -0.668 0.000 1.277 37 D CA -0.058 53.672 54.000 -0.451 0.000 0.918 37 D CB 2.099 42.746 40.800 -0.255 0.000 1.462 37 D HN 0.530 nan 8.370 nan 0.000 0.559 38 S N 2.378 117.885 115.700 -0.322 0.000 2.469 38 S HA -0.139 4.329 4.470 -0.004 0.000 0.238 38 S C 0.978 175.513 174.600 -0.110 0.000 0.998 38 S CA 0.760 58.881 58.200 -0.131 0.000 0.957 38 S CB 0.083 63.410 63.200 0.210 0.000 0.764 38 S HN 0.384 nan 8.310 nan 0.000 0.514 39 D N 2.072 122.406 120.400 -0.112 0.000 2.355 39 D HA 0.382 5.020 4.640 -0.004 0.000 0.218 39 D C 0.828 177.066 176.300 -0.103 0.000 1.004 39 D CA 0.483 54.437 54.000 -0.077 0.000 0.880 39 D CB -0.056 40.712 40.800 -0.054 0.000 0.911 39 D HN 0.611 nan 8.370 nan 0.000 0.528 40 A N 0.382 123.103 122.820 -0.165 0.000 2.445 40 A HA 0.428 4.745 4.320 -0.004 0.000 0.242 40 A C 1.723 179.244 177.584 -0.104 0.000 1.075 40 A CA 0.379 52.328 52.037 -0.147 0.000 0.777 40 A CB 0.505 19.384 19.000 -0.201 0.000 1.013 40 A HN 0.147 nan 8.150 nan 0.000 0.493 41 A N 1.515 124.287 122.820 -0.079 0.000 1.903 41 A HA -0.010 4.308 4.320 -0.004 0.000 0.219 41 A C 1.515 179.067 177.584 -0.053 0.000 1.191 41 A CA 2.316 54.319 52.037 -0.056 0.000 0.638 41 A CB -0.424 18.548 19.000 -0.048 0.000 0.823 41 A HN 1.268 nan 8.150 nan 0.000 0.451 42 S N 0.325 115.987 115.700 -0.063 0.000 2.664 42 S HA 0.528 4.996 4.470 -0.004 0.000 0.262 42 S C -3.018 171.540 174.600 -0.070 0.000 1.229 42 S CA -1.530 56.641 58.200 -0.048 0.000 1.151 42 S CB 0.640 63.822 63.200 -0.030 0.000 1.054 42 S HN 0.128 nan 8.310 nan 0.000 0.483 43 P HA 0.354 nan 4.420 nan 0.000 0.271 43 P C -0.722 176.589 177.300 0.020 0.000 1.226 43 P CA -0.067 62.910 63.100 -0.206 0.000 0.765 43 P CB 0.291 31.852 31.700 -0.232 0.000 0.835 44 R N 1.715 122.233 120.500 0.029 0.000 2.663 44 R HA 0.654 4.991 4.340 -0.004 0.000 0.267 44 R C -1.011 175.512 176.300 0.371 0.000 1.038 44 R CA -1.234 55.032 56.100 0.277 0.000 0.886 44 R CB 0.579 30.962 30.300 0.138 0.000 1.249 44 R HN 0.146 nan 8.270 nan 0.000 0.463 45 M N 2.177 122.068 119.600 0.486 0.000 2.246 45 M HA 0.422 4.899 4.480 -0.004 0.000 0.350 45 M C -0.981 175.540 176.300 0.367 0.000 1.406 45 M CA 0.382 55.957 55.300 0.459 0.000 1.089 45 M CB 0.974 33.832 32.600 0.431 0.000 1.782 45 M HN 0.777 nan 8.290 nan 0.000 0.457 46 A N 7.641 130.591 122.820 0.217 0.000 2.386 46 A HA 0.918 5.235 4.320 -0.004 0.000 0.311 46 A C -2.769 174.800 177.584 -0.025 0.000 1.068 46 A CA -1.543 50.459 52.037 -0.059 0.000 0.743 46 A CB 0.948 19.893 19.000 -0.091 0.000 1.258 46 A HN 0.663 nan 8.150 nan 0.000 0.429 47 P HA 0.256 nan 4.420 nan 0.000 0.271 47 P C -0.462 176.775 177.300 -0.105 0.000 1.216 47 P CA -0.045 63.024 63.100 -0.052 0.000 0.776 47 P CB 0.939 32.533 31.700 -0.176 0.000 0.881 48 R N 0.623 121.052 120.500 -0.119 0.000 2.541 48 R HA 0.463 4.801 4.340 -0.004 0.000 0.332 48 R C 0.106 176.285 176.300 -0.200 0.000 0.951 48 R CA -0.199 55.807 56.100 -0.157 0.000 1.136 48 R CB 0.807 31.006 30.300 -0.168 0.000 1.449 48 R HN 0.564 nan 8.270 nan 0.000 0.531 49 A N 0.956 123.588 122.820 -0.312 0.000 2.449 49 A HA 0.619 4.936 4.320 -0.004 0.000 0.302 49 A C -2.265 175.020 177.584 -0.499 0.000 1.048 49 A CA -1.277 50.478 52.037 -0.470 0.000 0.708 49 A CB 1.944 20.435 19.000 -0.848 0.000 1.274 49 A HN -0.199 nan 8.150 nan 0.000 0.410 50 P HA -0.134 nan 4.420 nan 0.000 0.218 50 P C 1.331 178.593 177.300 -0.063 0.000 1.148 50 P CA 1.507 64.532 63.100 -0.125 0.000 0.822 50 P CB -0.062 31.632 31.700 -0.011 0.000 0.784 51 W N -1.291 120.026 121.300 0.030 0.000 2.699 51 W HA 0.091 4.749 4.660 -0.004 0.000 0.249 51 W C 1.141 177.682 176.519 0.036 0.000 1.280 51 W CA -0.046 57.312 57.345 0.021 0.000 1.345 51 W CB -1.229 28.227 29.460 -0.007 0.000 1.128 51 W HN -0.075 nan 8.180 nan 0.000 0.642 52 I N 1.554 122.038 120.570 -0.144 0.000 3.603 52 I HA -0.033 4.134 4.170 -0.004 0.000 0.297 52 I C 2.175 178.427 176.117 0.224 0.000 1.269 52 I CA 0.830 62.130 61.300 -0.001 0.000 1.361 52 I CB -0.239 37.680 38.000 -0.135 0.000 1.063 52 I HN -0.136 nan 8.210 nan 0.000 0.448 53 E N 0.339 120.630 120.200 0.151 0.000 2.153 53 E HA -0.292 4.055 4.350 -0.004 0.000 0.194 53 E C 1.844 178.583 176.600 0.231 0.000 0.988 53 E CA 1.352 57.857 56.400 0.174 0.000 0.811 53 E CB -0.191 29.529 29.700 0.035 0.000 0.746 53 E HN 0.697 nan 8.360 nan 0.000 0.466 54 Q N 1.099 121.009 119.800 0.184 0.000 2.437 54 Q HA -0.060 4.277 4.340 -0.004 0.000 0.210 54 Q C 0.121 176.231 176.000 0.183 0.000 0.972 54 Q CA 0.571 56.472 55.803 0.165 0.000 0.903 54 Q CB -0.005 28.812 28.738 0.130 0.000 0.967 54 Q HN 0.052 nan 8.270 nan 0.000 0.486 55 E N 1.748 122.055 120.200 0.179 0.000 2.392 55 E HA 0.163 4.510 4.350 -0.004 0.000 0.264 55 E C 0.260 177.023 176.600 0.272 0.000 1.024 55 E CA 0.563 56.982 56.400 0.032 0.000 0.903 55 E CB 0.700 29.991 29.700 -0.683 0.000 0.963 55 E HN 0.371 nan 8.360 nan 0.000 0.432 56 G N 2.376 111.309 108.800 0.223 0.000 2.588 56 G HA2 0.185 4.142 3.960 -0.004 0.000 0.281 56 G HA3 0.185 4.142 3.960 -0.004 0.000 0.281 56 G C -1.637 173.499 174.900 0.393 0.000 1.236 56 G CA -1.003 44.270 45.100 0.289 0.000 0.969 56 G HN 0.276 nan 8.290 nan 0.000 0.504 57 P HA -0.084 nan 4.420 nan 0.000 0.218 57 P C 1.332 178.788 177.300 0.260 0.000 1.148 57 P CA 1.207 64.506 63.100 0.333 0.000 0.822 57 P CB 0.230 32.052 31.700 0.205 0.000 0.784 58 E N -1.573 118.743 120.200 0.193 0.000 2.077 58 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 58 E C 1.980 178.633 176.600 0.088 0.000 0.989 58 E CA 1.083 57.559 56.400 0.128 0.000 0.800 58 E CB -1.328 28.447 29.700 0.125 0.000 0.746 58 E HN 0.355 nan 8.360 nan 0.000 0.452 59 Y N -0.291 119.980 120.300 -0.050 0.000 2.089 59 Y HA -0.248 4.299 4.550 -0.005 0.000 0.282 59 Y C 1.732 177.457 175.900 -0.291 0.000 1.139 59 Y CA 1.772 59.718 58.100 -0.256 0.000 1.123 59 Y CB -0.482 37.735 38.460 -0.405 0.000 0.980 59 Y HN 0.056 nan 8.280 nan 0.000 0.493 60 W N 0.613 122.084 121.300 0.284 0.000 2.374 60 W HA -0.154 4.504 4.660 -0.004 0.000 0.288 60 W C 2.280 178.820 176.519 0.035 0.000 1.218 60 W CA 1.324 58.767 57.345 0.165 0.000 1.245 60 W CB -0.603 28.975 29.460 0.197 0.000 1.126 60 W HN 0.239 nan 8.180 nan 0.000 0.545 61 D N 0.365 120.885 120.400 0.199 0.000 2.117 61 D HA -0.198 4.439 4.640 -0.004 0.000 0.198 61 D C 2.185 178.479 176.300 -0.010 0.000 0.982 61 D CA 1.458 55.517 54.000 0.098 0.000 0.828 61 D CB -0.267 40.585 40.800 0.087 0.000 0.967 61 D HN -0.025 nan 8.370 nan 0.000 0.464 62 R N 0.099 120.544 120.500 -0.092 0.000 2.080 62 R HA -0.151 4.187 4.340 -0.004 0.000 0.236 62 R C 1.888 178.056 176.300 -0.220 0.000 1.137 62 R CA 1.532 57.527 56.100 -0.174 0.000 0.943 62 R CB -0.133 30.014 30.300 -0.255 0.000 0.846 62 R HN 0.175 nan 8.270 nan 0.000 0.431 63 E N -0.127 119.900 120.200 -0.287 0.000 2.072 63 E HA -0.115 4.232 4.350 -0.004 0.000 0.191 63 E C 2.019 178.531 176.600 -0.146 0.000 0.985 63 E CA 1.631 57.873 56.400 -0.262 0.000 0.801 63 E CB -0.504 29.008 29.700 -0.313 0.000 0.750 63 E HN 0.389 nan 8.360 nan 0.000 0.452 64 T N 1.795 116.337 114.554 -0.020 0.000 2.708 64 T HA -0.160 4.187 4.350 -0.004 0.000 0.266 64 T C 1.845 176.483 174.700 -0.103 0.000 1.037 64 T CA 1.429 63.544 62.100 0.024 0.000 1.146 64 T CB -0.118 68.843 68.868 0.154 0.000 0.865 64 T HN 0.021 nan 8.240 nan 0.000 0.435 65 Q N 0.590 120.335 119.800 -0.091 0.000 2.084 65 Q HA 0.078 4.415 4.340 -0.004 0.000 0.202 65 Q C 2.255 178.143 176.000 -0.187 0.000 0.978 65 Q CA 1.208 56.944 55.803 -0.111 0.000 0.844 65 Q CB -0.637 28.052 28.738 -0.081 0.000 0.898 65 Q HN 0.547 nan 8.270 nan 0.000 0.426 66 I N -0.357 120.077 120.570 -0.226 0.000 2.226 66 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 66 I C 1.939 177.833 176.117 -0.370 0.000 1.100 66 I CA 1.140 62.282 61.300 -0.262 0.000 1.374 66 I CB -0.190 37.657 38.000 -0.255 0.000 1.057 66 I HN 0.078 nan 8.210 nan 0.000 0.413 67 S N 0.331 115.722 115.700 -0.515 0.000 2.387 67 S HA -0.121 4.346 4.470 -0.004 0.000 0.226 67 S C 1.929 175.979 174.600 -0.917 0.000 1.026 67 S CA 1.014 58.675 58.200 -0.897 0.000 0.972 67 S CB -0.097 62.188 63.200 -1.524 0.000 0.814 67 S HN 0.355 nan 8.310 nan 0.000 0.477 68 K N 0.731 120.793 120.400 -0.563 0.000 2.057 68 K HA -0.040 4.278 4.320 -0.004 0.000 0.206 68 K C 2.275 178.743 176.600 -0.220 0.000 1.050 68 K CA 1.471 57.626 56.287 -0.219 0.000 0.935 68 K CB -0.423 32.047 32.500 -0.049 0.000 0.715 68 K HN 0.249 nan 8.250 nan 0.000 0.439 69 T N 1.254 115.666 114.554 -0.237 0.000 2.684 69 T HA -0.141 4.206 4.350 -0.004 0.000 0.267 69 T C 1.494 176.044 174.700 -0.250 0.000 1.036 69 T CA 1.666 63.647 62.100 -0.198 0.000 1.148 69 T CB -0.388 68.376 68.868 -0.173 0.000 0.863 69 T HN 0.349 nan 8.240 nan 0.000 0.436 70 N N 0.227 118.689 118.700 -0.398 0.000 2.166 70 N HA -0.105 4.632 4.740 -0.004 0.000 0.186 70 N C 1.957 177.029 175.510 -0.729 0.000 1.019 70 N CA 1.429 54.166 53.050 -0.520 0.000 0.856 70 N CB -0.202 37.731 38.487 -0.923 0.000 0.993 70 N HN 0.284 nan 8.380 nan 0.000 0.426 71 T N 1.179 115.256 114.554 -0.795 0.000 2.635 71 T HA -0.178 4.169 4.350 -0.004 0.000 0.267 71 T C 1.789 176.401 174.700 -0.146 0.000 1.040 71 T CA 1.153 63.006 62.100 -0.412 0.000 1.156 71 T CB -0.221 68.623 68.868 -0.040 0.000 0.863 71 T HN 0.246 nan 8.240 nan 0.000 0.430 72 Q N 0.613 120.341 119.800 -0.121 0.000 2.046 72 Q HA -0.044 4.294 4.340 -0.004 0.000 0.200 72 Q C 2.669 178.638 176.000 -0.052 0.000 0.975 72 Q CA 1.452 57.220 55.803 -0.058 0.000 0.836 72 Q CB -1.223 27.481 28.738 -0.058 0.000 0.896 72 Q HN 0.496 nan 8.270 nan 0.000 0.428 73 T N 0.704 115.212 114.554 -0.076 0.000 2.746 73 T HA -0.140 4.208 4.350 -0.004 0.000 0.267 73 T C 1.657 176.276 174.700 -0.134 0.000 1.039 73 T CA 1.287 63.326 62.100 -0.101 0.000 1.142 73 T CB -0.375 68.419 68.868 -0.124 0.000 0.866 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 Y N 1.430 121.680 120.300 -0.084 0.000 2.352 74 Y HA 0.016 4.564 4.550 -0.004 0.000 0.292 74 Y C 2.573 178.506 175.900 0.056 0.000 1.136 74 Y CA 0.596 58.719 58.100 0.039 0.000 1.227 74 Y CB -0.263 38.278 38.460 0.135 0.000 0.991 74 Y HN 0.092 nan 8.280 nan 0.000 0.545 75 R N -0.253 120.326 120.500 0.131 0.000 2.073 75 R HA -0.193 4.144 4.340 -0.004 0.000 0.234 75 R C 2.092 178.407 176.300 0.025 0.000 1.134 75 R CA 1.651 57.803 56.100 0.087 0.000 0.952 75 R CB -0.316 30.023 30.300 0.066 0.000 0.850 75 R HN 0.165 nan 8.270 nan 0.000 0.433 76 E N 0.733 120.923 120.200 -0.016 0.000 2.077 76 E HA -0.124 4.223 4.350 -0.004 0.000 0.193 76 E C 1.870 178.417 176.600 -0.089 0.000 0.989 76 E CA 1.729 58.099 56.400 -0.051 0.000 0.800 76 E CB -0.109 29.557 29.700 -0.057 0.000 0.746 76 E HN 0.102 nan 8.360 nan 0.000 0.452 77 S N 0.113 115.751 115.700 -0.104 0.000 2.365 77 S HA -0.165 4.303 4.470 -0.004 0.000 0.225 77 S C 1.952 176.460 174.600 -0.154 0.000 1.039 77 S CA 1.331 59.443 58.200 -0.147 0.000 1.033 77 S CB -0.423 62.666 63.200 -0.186 0.000 0.887 77 S HN 0.267 nan 8.310 nan 0.000 0.447 78 L N 0.899 122.100 121.223 -0.037 0.000 2.042 78 L HA -0.137 4.200 4.340 -0.004 0.000 0.210 78 L C 2.720 179.544 176.870 -0.077 0.000 1.076 78 L CA 1.327 56.170 54.840 0.005 0.000 0.749 78 L CB -0.391 41.748 42.059 0.133 0.000 0.893 78 L HN 0.256 nan 8.230 nan 0.000 0.432 79 R N 0.119 120.571 120.500 -0.080 0.000 2.091 79 R HA -0.188 4.149 4.340 -0.004 0.000 0.238 79 R C 2.123 178.286 176.300 -0.229 0.000 1.136 79 R CA 1.856 57.892 56.100 -0.107 0.000 0.959 79 R CB -0.096 30.158 30.300 -0.076 0.000 0.856 79 R HN 0.395 nan 8.270 nan 0.000 0.437 80 N N 0.588 119.087 118.700 -0.335 0.000 2.120 80 N HA -0.144 4.594 4.740 -0.004 0.000 0.188 80 N C 1.852 176.721 175.510 -1.068 0.000 1.024 80 N CA 1.235 53.903 53.050 -0.636 0.000 0.852 80 N CB -0.285 37.850 38.487 -0.587 0.000 1.003 80 N HN 0.238 nan 8.380 nan 0.000 0.424 81 L N 0.682 121.415 121.223 -0.817 0.000 2.046 81 L HA -0.081 4.256 4.340 -0.004 0.000 0.208 81 L C 2.601 179.219 176.870 -0.419 0.000 1.077 81 L CA 0.974 55.348 54.840 -0.777 0.000 0.747 81 L CB -0.335 41.139 42.059 -0.975 0.000 0.896 81 L HN 0.154 nan 8.230 nan 0.000 0.432 82 R N 0.375 120.708 120.500 -0.277 0.000 2.083 82 R HA -0.168 4.170 4.340 -0.004 0.000 0.237 82 R C 2.266 178.518 176.300 -0.080 0.000 1.137 82 R CA 1.684 57.709 56.100 -0.125 0.000 0.951 82 R CB -0.566 29.681 30.300 -0.087 0.000 0.851 82 R HN 0.398 nan 8.270 nan 0.000 0.434 83 G N -0.313 108.385 108.800 -0.170 0.000 2.418 83 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 83 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 83 G C 0.926 175.816 174.900 -0.017 0.000 1.158 83 G CA 0.674 45.711 45.100 -0.104 0.000 0.771 83 G HN 0.334 nan 8.290 nan 0.000 0.545 84 Y N -0.533 119.661 120.300 -0.177 0.000 2.333 84 Y HA 0.019 4.566 4.550 -0.004 0.000 0.290 84 Y C 1.711 177.369 175.900 -0.402 0.000 1.144 84 Y CA -0.107 57.798 58.100 -0.325 0.000 1.228 84 Y CB -0.574 37.592 38.460 -0.489 0.000 0.985 84 Y HN 0.327 nan 8.280 nan 0.000 0.542 85 Y N -0.193 120.160 120.300 0.089 0.000 2.555 85 Y HA 0.195 4.743 4.550 -0.004 0.000 0.259 85 Y C 0.333 176.264 175.900 0.052 0.000 1.179 85 Y CA -0.770 57.378 58.100 0.079 0.000 1.230 85 Y CB -0.331 38.194 38.460 0.108 0.000 1.146 85 Y HN 0.071 nan 8.280 nan 0.000 0.526 86 N N 0.961 119.740 118.700 0.132 0.000 2.735 86 N HA -0.229 4.509 4.740 -0.004 0.000 0.248 86 N C -0.600 174.967 175.510 0.096 0.000 1.083 86 N CA 0.733 53.837 53.050 0.089 0.000 0.703 86 N CB -1.320 37.214 38.487 0.079 0.000 1.005 86 N HN 0.538 nan 8.380 nan 0.000 0.550 87 Q N 0.008 119.866 119.800 0.096 0.000 2.230 87 Q HA 0.399 4.737 4.340 -0.004 0.000 0.248 87 Q C 0.343 176.394 176.000 0.085 0.000 0.915 87 Q CA -0.377 55.485 55.803 0.097 0.000 0.900 87 Q CB 1.334 30.108 28.738 0.059 0.000 1.229 87 Q HN 0.220 nan 8.270 nan 0.000 0.439 88 S N 0.731 116.495 115.700 0.108 0.000 2.558 88 S HA -0.083 4.384 4.470 -0.004 0.000 0.288 88 S C 0.801 175.464 174.600 0.106 0.000 1.318 88 S CA 0.064 58.320 58.200 0.093 0.000 1.056 88 S CB 0.445 63.700 63.200 0.091 0.000 0.853 88 S HN 0.636 nan 8.310 nan 0.000 0.505 89 E N 2.594 122.837 120.200 0.073 0.000 2.409 89 E HA -0.108 4.239 4.350 -0.004 0.000 0.198 89 E C 1.798 178.444 176.600 0.077 0.000 1.024 89 E CA 0.848 57.290 56.400 0.071 0.000 0.861 89 E CB -0.116 29.611 29.700 0.045 0.000 0.788 89 E HN 0.728 nan 8.360 nan 0.000 0.521 90 A N 0.991 123.854 122.820 0.071 0.000 2.123 90 A HA 0.142 4.459 4.320 -0.004 0.000 0.214 90 A C 1.286 178.894 177.584 0.040 0.000 1.152 90 A CA 0.620 52.686 52.037 0.049 0.000 0.728 90 A CB 0.089 19.110 19.000 0.034 0.000 0.814 90 A HN 0.195 nan 8.150 nan 0.000 0.464 91 G N -0.566 108.277 108.800 0.071 0.000 2.451 91 G HA2 0.470 4.427 3.960 -0.004 0.000 0.303 91 G HA3 0.470 4.427 3.960 -0.004 0.000 0.303 91 G C -0.331 174.506 174.900 -0.106 0.000 1.166 91 G CA -0.142 44.938 45.100 -0.034 0.000 0.884 91 G HN 0.158 nan 8.290 nan 0.000 0.514 92 S N 0.327 115.862 115.700 -0.275 0.000 2.585 92 S HA 0.573 5.040 4.470 -0.004 0.000 0.277 92 S C -0.512 173.755 174.600 -0.555 0.000 1.241 92 S CA -0.515 57.546 58.200 -0.233 0.000 1.041 92 S CB 0.874 63.989 63.200 -0.142 0.000 0.987 92 S HN 0.600 nan 8.310 nan 0.000 0.512 93 H N 0.228 119.282 119.070 -0.027 0.000 2.985 93 H HA 0.502 5.055 4.556 -0.004 0.000 0.360 93 H C -0.927 174.365 175.328 -0.061 0.000 1.221 93 H CA -0.557 55.423 56.048 -0.114 0.000 1.121 93 H CB 2.016 31.733 29.762 -0.076 0.000 1.854 93 H HN 0.479 nan 8.280 nan 0.000 0.551 94 T N 2.234 116.771 114.554 -0.028 0.000 2.881 94 T HA 0.311 4.659 4.350 -0.004 0.000 0.290 94 T C -0.815 173.964 174.700 0.132 0.000 1.000 94 T CA -0.632 61.498 62.100 0.049 0.000 0.978 94 T CB 1.589 70.455 68.868 -0.003 0.000 0.997 94 T HN 0.193 nan 8.240 nan 0.000 0.443 95 L N 3.601 124.979 121.223 0.258 0.000 2.325 95 L HA 0.592 4.929 4.340 -0.004 0.000 0.281 95 L C -0.753 176.304 176.870 0.311 0.000 1.004 95 L CA -0.176 54.868 54.840 0.340 0.000 0.823 95 L CB 1.484 43.782 42.059 0.398 0.000 1.236 95 L HN 0.635 nan 8.230 nan 0.000 0.415 96 Q N 4.168 124.139 119.800 0.284 0.000 2.345 96 Q HA 0.671 5.009 4.340 -0.004 0.000 0.268 96 Q C -1.095 175.090 176.000 0.309 0.000 1.054 96 Q CA -0.747 55.218 55.803 0.271 0.000 0.835 96 Q CB 2.854 31.715 28.738 0.207 0.000 1.339 96 Q HN 0.557 nan 8.270 nan 0.000 0.447 97 R N 1.824 122.502 120.500 0.297 0.000 2.686 97 R HA 0.645 4.983 4.340 -0.004 0.000 0.283 97 R C -1.728 174.600 176.300 0.047 0.000 0.978 97 R CA -0.538 55.702 56.100 0.234 0.000 0.897 97 R CB 1.672 32.176 30.300 0.341 0.000 1.192 97 R HN 0.721 nan 8.270 nan 0.000 0.457 98 M N 4.954 124.538 119.600 -0.026 0.000 2.213 98 M HA 0.393 4.870 4.480 -0.004 0.000 0.286 98 M C -1.986 174.224 176.300 -0.150 0.000 1.008 98 M CA -0.688 54.437 55.300 -0.291 0.000 0.937 98 M CB 1.567 34.000 32.600 -0.279 0.000 1.600 98 M HN 0.709 nan 8.290 nan 0.000 0.450 99 Y N 2.536 122.691 120.300 -0.243 0.000 2.615 99 Y HA 1.010 5.557 4.550 -0.004 0.000 0.341 99 Y C -0.530 175.445 175.900 0.124 0.000 1.089 99 Y CA -0.280 57.785 58.100 -0.058 0.000 1.049 99 Y CB 1.306 39.699 38.460 -0.112 0.000 1.296 99 Y HN 0.921 nan 8.280 nan 0.000 0.470 100 G N -0.556 108.539 108.800 0.492 0.000 2.345 100 G HA2 0.418 4.375 3.960 -0.004 0.000 0.285 100 G HA3 0.418 4.375 3.960 -0.004 0.000 0.285 100 G C -1.619 173.530 174.900 0.415 0.000 1.297 100 G CA -0.482 44.911 45.100 0.488 0.000 0.875 100 G HN 1.569 nan 8.290 nan 0.000 0.506 101 c N -0.814 117.981 118.600 0.325 0.000 2.707 101 c HA 0.913 5.480 4.570 -0.004 0.000 0.313 101 c C -1.191 173.034 174.090 0.225 0.000 1.209 101 c CA -1.251 55.227 56.329 0.248 0.000 1.635 101 c CB 1.677 44.275 42.510 0.147 0.000 2.206 101 c HN 0.709 nan 8.230 nan 0.000 0.485 102 D N 1.162 121.679 120.400 0.194 0.000 2.362 102 D HA 0.655 5.292 4.640 -0.004 0.000 0.247 102 D C -0.308 176.055 176.300 0.103 0.000 1.050 102 D CA -0.062 54.032 54.000 0.156 0.000 0.839 102 D CB 2.103 43.007 40.800 0.173 0.000 1.283 102 D HN 0.899 nan 8.370 nan 0.000 0.477 103 V N -1.211 118.762 119.914 0.097 0.000 2.962 103 V HA 0.971 5.088 4.120 -0.004 0.000 0.313 103 V C 0.397 176.526 176.094 0.057 0.000 1.099 103 V CA -0.778 61.565 62.300 0.071 0.000 0.971 103 V CB 1.668 33.535 31.823 0.074 0.000 1.028 103 V HN 0.488 nan 8.190 nan 0.000 0.430 104 G N 1.687 110.508 108.800 0.035 0.000 0.000 104 G HA2 0.576 4.533 3.960 -0.004 0.000 0.000 104 G HA3 0.576 4.533 3.960 -0.004 0.000 0.000 104 G C -1.704 173.215 174.900 0.032 0.000 0.000 104 G CA -1.269 43.841 45.100 0.016 0.000 0.000 104 G HN 0.630 nan 8.290 nan 0.000 0.000 105 P HA -0.140 nan 4.420 nan 0.000 0.218 105 P C 1.121 178.442 177.300 0.034 0.000 1.150 105 P CA 1.701 64.820 63.100 0.031 0.000 0.841 105 P CB 0.113 31.818 31.700 0.008 0.000 0.784 106 D N -2.228 118.183 120.400 0.019 0.000 2.349 106 D HA 0.075 4.712 4.640 -0.004 0.000 0.224 106 D C 1.406 177.711 176.300 0.007 0.000 1.029 106 D CA 0.608 54.614 54.000 0.009 0.000 0.879 106 D CB -1.037 39.763 40.800 0.001 0.000 0.906 106 D HN 0.240 nan 8.370 nan 0.000 0.528 107 G N 0.337 109.149 108.800 0.021 0.000 2.184 107 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.264 107 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.264 107 G C 0.263 175.166 174.900 0.006 0.000 0.975 107 G CA 0.070 45.178 45.100 0.012 0.000 0.642 107 G HN 0.481 nan 8.290 nan 0.000 0.536 108 R N -0.545 119.960 120.500 0.007 0.000 2.500 108 R HA 0.561 4.899 4.340 -0.004 0.000 0.275 108 R C 0.418 176.724 176.300 0.011 0.000 1.051 108 R CA -0.924 55.177 56.100 0.003 0.000 1.088 108 R CB 1.086 31.385 30.300 -0.002 0.000 1.063 108 R HN 0.238 nan 8.270 nan 0.000 0.511 109 L N 2.817 124.044 121.223 0.007 0.000 2.559 109 L HA -0.043 4.294 4.340 -0.004 0.000 0.274 109 L C 0.530 177.405 176.870 0.009 0.000 1.205 109 L CA 0.788 55.635 54.840 0.012 0.000 0.907 109 L CB 0.305 42.366 42.059 0.003 0.000 1.153 109 L HN 0.665 nan 8.230 nan 0.000 0.490 110 L N 4.682 125.916 121.223 0.018 0.000 2.200 110 L HA 0.249 4.586 4.340 -0.004 0.000 0.200 110 L C 0.677 177.541 176.870 -0.009 0.000 1.072 110 L CA 0.422 55.268 54.840 0.010 0.000 0.787 110 L CB -0.109 41.965 42.059 0.025 0.000 0.957 110 L HN 0.836 nan 8.230 nan 0.000 0.459 111 R N -1.423 119.070 120.500 -0.012 0.000 2.753 111 R HA 0.507 4.844 4.340 -0.004 0.000 0.272 111 R C -1.031 175.202 176.300 -0.112 0.000 1.034 111 R CA -0.529 55.519 56.100 -0.088 0.000 0.869 111 R CB 0.472 30.680 30.300 -0.154 0.000 1.264 111 R HN -0.103 nan 8.270 nan 0.000 0.481 112 G N 0.479 109.173 108.800 -0.176 0.000 2.471 112 G HA2 0.660 4.617 3.960 -0.004 0.000 0.332 112 G HA3 0.660 4.617 3.960 -0.004 0.000 0.332 112 G C -1.169 173.533 174.900 -0.331 0.000 1.176 112 G CA -0.545 44.498 45.100 -0.095 0.000 0.949 112 G HN 0.551 nan 8.290 nan 0.000 0.488 113 H N -0.270 118.851 119.070 0.086 0.000 2.894 113 H HA 0.461 5.014 4.556 -0.005 0.000 0.367 113 H C -1.701 173.639 175.328 0.019 0.000 1.144 113 H CA -0.529 55.543 56.048 0.041 0.000 1.180 113 H CB 2.954 32.740 29.762 0.041 0.000 1.758 113 H HN 0.600 nan 8.280 nan 0.000 0.541 114 D N 1.948 122.378 120.400 0.052 0.000 2.738 114 D HA 0.212 4.849 4.640 -0.004 0.000 0.218 114 D C -1.254 175.072 176.300 0.044 0.000 1.345 114 D CA -0.277 53.666 54.000 -0.095 0.000 0.943 114 D CB 1.422 41.881 40.800 -0.569 0.000 1.514 114 D HN 0.469 nan 8.370 nan 0.000 0.585 115 Q N 1.369 121.225 119.800 0.093 0.000 2.379 115 Q HA 0.772 5.110 4.340 -0.004 0.000 0.278 115 Q C -1.205 174.916 176.000 0.203 0.000 1.068 115 Q CA -1.058 54.846 55.803 0.168 0.000 0.816 115 Q CB 2.487 31.307 28.738 0.137 0.000 1.387 115 Q HN 0.355 nan 8.270 nan 0.000 0.413 116 S N 0.220 116.082 115.700 0.271 0.000 2.599 116 S HA 0.918 5.386 4.470 -0.004 0.000 0.287 116 S C -1.424 173.365 174.600 0.315 0.000 1.105 116 S CA -0.757 57.631 58.200 0.312 0.000 0.899 116 S CB 1.913 65.356 63.200 0.405 0.000 1.100 116 S HN 0.672 nan 8.310 nan 0.000 0.482 117 A N 1.356 124.349 122.820 0.289 0.000 2.475 117 A HA 0.790 5.107 4.320 -0.004 0.000 0.301 117 A C -2.112 175.638 177.584 0.276 0.000 1.059 117 A CA -0.528 51.676 52.037 0.278 0.000 0.710 117 A CB 1.230 20.348 19.000 0.196 0.000 1.288 117 A HN 0.756 nan 8.150 nan 0.000 0.408 118 Y N 1.182 121.537 120.300 0.092 0.000 2.350 118 Y HA 0.429 4.976 4.550 -0.005 0.000 0.338 118 Y C -0.197 175.709 175.900 0.012 0.000 0.961 118 Y CA -0.899 57.200 58.100 -0.002 0.000 1.100 118 Y CB 1.230 39.615 38.460 -0.125 0.000 1.179 118 Y HN 0.880 nan 8.280 nan 0.000 0.454 119 D N 4.528 124.661 120.400 -0.445 0.000 2.702 119 D HA -0.203 4.434 4.640 -0.004 0.000 0.233 119 D C 1.211 177.439 176.300 -0.120 0.000 1.164 119 D CA 1.996 55.805 54.000 -0.318 0.000 0.638 119 D CB -1.106 39.434 40.800 -0.434 0.000 1.041 119 D HN 1.249 nan 8.370 nan 0.000 0.422 120 G N -0.848 107.932 108.800 -0.032 0.000 2.159 120 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.256 120 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.256 120 G C 0.239 175.164 174.900 0.042 0.000 0.977 120 G CA 0.630 45.739 45.100 0.013 0.000 0.652 120 G HN 0.474 nan 8.290 nan 0.000 0.531 121 K N 1.063 121.502 120.400 0.064 0.000 2.221 121 K HA 0.323 4.640 4.320 -0.004 0.000 0.258 121 K C -0.401 176.301 176.600 0.169 0.000 0.944 121 K CA -0.930 55.417 56.287 0.099 0.000 0.823 121 K CB 1.278 33.832 32.500 0.089 0.000 1.113 121 K HN 0.163 nan 8.250 nan 0.000 0.431 122 D N 1.840 122.331 120.400 0.151 0.000 2.571 122 D HA -0.131 4.506 4.640 -0.004 0.000 0.231 122 D C 0.081 176.527 176.300 0.244 0.000 1.133 122 D CA 1.076 55.186 54.000 0.183 0.000 0.862 122 D CB 0.593 41.470 40.800 0.129 0.000 1.179 122 D HN 0.556 nan 8.370 nan 0.000 0.474 123 Y N 2.723 123.100 120.300 0.128 0.000 2.740 123 Y HA 0.358 4.906 4.550 -0.004 0.000 0.257 123 Y C 0.120 176.053 175.900 0.056 0.000 1.064 123 Y CA 0.054 58.226 58.100 0.120 0.000 1.351 123 Y CB 0.781 39.335 38.460 0.157 0.000 1.439 123 Y HN 0.404 nan 8.280 nan 0.000 0.488 124 I N 0.750 121.385 120.570 0.108 0.000 2.827 124 I HA 0.665 4.833 4.170 -0.004 0.000 0.298 124 I C -1.845 174.410 176.117 0.230 0.000 1.235 124 I CA -1.055 60.256 61.300 0.019 0.000 1.021 124 I CB 2.113 39.986 38.000 -0.211 0.000 1.259 124 I HN 0.156 nan 8.210 nan 0.000 0.427 125 A N 6.105 129.103 122.820 0.296 0.000 2.455 125 A HA 0.640 4.957 4.320 -0.004 0.000 0.300 125 A C -1.639 176.195 177.584 0.417 0.000 1.040 125 A CA -0.524 51.705 52.037 0.321 0.000 0.697 125 A CB 1.633 20.741 19.000 0.180 0.000 1.265 125 A HN 0.617 nan 8.150 nan 0.000 0.407 126 L N 2.321 123.709 121.223 0.275 0.000 2.410 126 L HA 0.233 4.571 4.340 -0.004 0.000 0.273 126 L C 0.161 176.943 176.870 -0.148 0.000 1.144 126 L CA 0.063 54.763 54.840 -0.232 0.000 0.863 126 L CB -0.154 41.650 42.059 -0.425 0.000 1.140 126 L HN 0.710 nan 8.230 nan 0.000 0.463 127 N N 3.196 121.775 118.700 -0.201 0.000 2.371 127 N HA -0.043 4.694 4.740 -0.004 0.000 0.243 127 N C 0.792 176.218 175.510 -0.140 0.000 1.287 127 N CA -0.020 52.957 53.050 -0.123 0.000 0.911 127 N CB 0.365 38.787 38.487 -0.107 0.000 1.142 127 N HN 0.708 nan 8.380 nan 0.000 0.451 128 E N 0.172 120.310 120.200 -0.103 0.000 2.204 128 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 128 E C 0.313 176.848 176.600 -0.108 0.000 0.990 128 E CA 1.030 57.361 56.400 -0.115 0.000 0.821 128 E CB 0.058 29.704 29.700 -0.090 0.000 0.750 128 E HN 0.565 nan 8.360 nan 0.000 0.477 129 D N 0.368 120.707 120.400 -0.101 0.000 2.351 129 D HA -0.207 4.430 4.640 -0.004 0.000 0.216 129 D C 1.056 177.292 176.300 -0.106 0.000 0.968 129 D CA 0.581 54.526 54.000 -0.091 0.000 0.899 129 D CB -0.453 40.298 40.800 -0.081 0.000 0.907 129 D HN 0.390 nan 8.370 nan 0.000 0.514 130 L N -0.477 120.658 121.223 -0.147 0.000 4.001 130 L HA -0.267 4.070 4.340 -0.004 0.000 0.413 130 L C 0.797 177.561 176.870 -0.177 0.000 1.185 130 L CA 0.670 55.417 54.840 -0.154 0.000 0.963 130 L CB -2.652 39.369 42.059 -0.062 0.000 1.976 130 L HN 0.414 nan 8.230 nan 0.000 0.939 131 S N -3.424 112.138 115.700 -0.229 0.000 2.684 131 S HA 0.289 4.757 4.470 -0.004 0.000 0.268 131 S C 0.371 174.817 174.600 -0.258 0.000 1.075 131 S CA 0.319 58.407 58.200 -0.187 0.000 1.184 131 S CB 1.010 64.155 63.200 -0.091 0.000 1.129 131 S HN 0.525 nan 8.310 nan 0.000 0.630 132 S N -0.470 115.006 115.700 -0.374 0.000 2.618 132 S HA 0.828 5.295 4.470 -0.004 0.000 0.277 132 S C -1.733 172.577 174.600 -0.483 0.000 1.138 132 S CA -0.962 57.050 58.200 -0.313 0.000 0.844 132 S CB 0.665 63.806 63.200 -0.098 0.000 1.127 132 S HN 0.459 nan 8.310 nan 0.000 0.474 133 W N 0.119 121.448 121.300 0.049 0.000 2.781 133 W HA 0.624 5.281 4.660 -0.004 0.000 0.345 133 W C -0.522 175.998 176.519 0.003 0.000 1.085 133 W CA -0.638 56.733 57.345 0.044 0.000 1.198 133 W CB 2.076 31.576 29.460 0.067 0.000 1.423 133 W HN 0.579 nan 8.180 nan 0.000 0.532 134 T N 2.416 117.124 114.554 0.257 0.000 2.788 134 T HA 0.596 4.943 4.350 -0.004 0.000 0.296 134 T C -0.217 174.523 174.700 0.066 0.000 1.009 134 T CA -0.432 61.740 62.100 0.120 0.000 0.949 134 T CB 0.528 69.444 68.868 0.080 0.000 0.946 134 T HN 0.489 nan 8.240 nan 0.000 0.453 135 A N 2.290 125.098 122.820 -0.021 0.000 2.309 135 A HA 0.737 5.054 4.320 -0.004 0.000 0.298 135 A C 1.374 178.879 177.584 -0.133 0.000 1.165 135 A CA -0.503 51.437 52.037 -0.162 0.000 0.821 135 A CB 0.437 19.294 19.000 -0.239 0.000 1.102 135 A HN 0.942 nan 8.150 nan 0.000 0.500 136 A N 1.985 124.706 122.820 -0.165 0.000 2.016 136 A HA 0.321 4.639 4.320 -0.004 0.000 0.217 136 A C 0.628 178.180 177.584 -0.053 0.000 1.162 136 A CA 1.689 53.687 52.037 -0.066 0.000 0.662 136 A CB -0.345 18.654 19.000 -0.001 0.000 0.812 136 A HN 0.977 nan 8.150 nan 0.000 0.450 137 D N -4.931 115.402 120.400 -0.112 0.000 2.768 137 D HA 0.211 4.848 4.640 -0.004 0.000 0.327 137 D C 0.576 176.784 176.300 -0.153 0.000 1.302 137 D CA 0.284 54.244 54.000 -0.067 0.000 0.897 137 D CB -0.199 40.634 40.800 0.055 0.000 1.420 137 D HN -0.037 nan 8.370 nan 0.000 0.494 138 T N -3.018 111.458 114.554 -0.131 0.000 2.962 138 T HA 0.034 4.381 4.350 -0.004 0.000 0.270 138 T C 1.837 176.347 174.700 -0.316 0.000 1.088 138 T CA 1.334 63.318 62.100 -0.193 0.000 1.127 138 T CB -0.579 68.202 68.868 -0.145 0.000 0.883 138 T HN 0.584 nan 8.240 nan 0.000 0.493 139 A N 2.023 124.624 122.820 -0.365 0.000 1.873 139 A HA 0.386 4.704 4.320 -0.004 0.000 0.215 139 A C 2.836 180.095 177.584 -0.541 0.000 1.186 139 A CA 1.641 53.355 52.037 -0.538 0.000 0.616 139 A CB -1.419 17.157 19.000 -0.707 0.000 0.823 139 A HN 0.708 nan 8.150 nan 0.000 0.442 140 A N -0.718 121.744 122.820 -0.596 0.000 2.019 140 A HA -0.197 4.120 4.320 -0.004 0.000 0.219 140 A C 2.058 179.265 177.584 -0.629 0.000 1.164 140 A CA 1.641 53.091 52.037 -0.978 0.000 0.644 140 A CB -0.558 17.710 19.000 -1.220 0.000 0.805 140 A HN 0.672 nan 8.150 nan 0.000 0.449 141 Q N -0.489 119.039 119.800 -0.453 0.000 2.135 141 Q HA -0.155 4.183 4.340 -0.004 0.000 0.204 141 Q C 1.890 177.661 176.000 -0.380 0.000 0.981 141 Q CA 1.347 56.943 55.803 -0.345 0.000 0.856 141 Q CB -0.305 28.286 28.738 -0.246 0.000 0.902 141 Q HN 0.627 nan 8.270 nan 0.000 0.425 142 I N 0.401 120.679 120.570 -0.487 0.000 2.179 142 I HA -0.238 3.929 4.170 -0.004 0.000 0.242 142 I C 2.145 177.975 176.117 -0.479 0.000 1.088 142 I CA 1.543 62.531 61.300 -0.519 0.000 1.357 142 I CB -1.607 35.887 38.000 -0.844 0.000 1.051 142 I HN 0.201 nan 8.210 nan 0.000 0.409 143 T N 0.497 114.715 114.554 -0.561 0.000 2.708 143 T HA -0.261 4.087 4.350 -0.004 0.000 0.266 143 T C 1.894 176.081 174.700 -0.855 0.000 1.037 143 T CA 1.698 63.385 62.100 -0.688 0.000 1.146 143 T CB -0.261 68.177 68.868 -0.716 0.000 0.865 143 T HN 0.389 nan 8.240 nan 0.000 0.435 144 Q N 0.661 120.046 119.800 -0.692 0.000 2.077 144 Q HA -0.186 4.152 4.340 -0.004 0.000 0.206 144 Q C 2.454 178.303 176.000 -0.250 0.000 0.989 144 Q CA 1.531 57.025 55.803 -0.516 0.000 0.853 144 Q CB -0.044 28.513 28.738 -0.301 0.000 0.907 144 Q HN 0.452 nan 8.270 nan 0.000 0.418 145 R N 0.050 120.425 120.500 -0.209 0.000 2.091 145 R HA -0.118 4.219 4.340 -0.004 0.000 0.238 145 R C 2.428 178.703 176.300 -0.041 0.000 1.136 145 R CA 1.731 57.773 56.100 -0.096 0.000 0.959 145 R CB -0.100 30.133 30.300 -0.111 0.000 0.856 145 R HN 0.200 nan 8.270 nan 0.000 0.437 146 K N -0.603 119.749 120.400 -0.079 0.000 2.057 146 K HA -0.171 4.146 4.320 -0.004 0.000 0.207 146 K C 1.837 178.567 176.600 0.218 0.000 1.049 146 K CA 1.299 57.613 56.287 0.044 0.000 0.931 146 K CB -0.095 32.428 32.500 0.040 0.000 0.714 146 K HN 0.222 nan 8.250 nan 0.000 0.440 147 W N 1.801 123.026 121.300 -0.126 0.000 2.418 147 W HA -0.046 4.611 4.660 -0.005 0.000 0.292 147 W C 1.848 178.405 176.519 0.062 0.000 1.213 147 W CA 0.471 57.755 57.345 -0.102 0.000 1.283 147 W CB -0.690 28.516 29.460 -0.424 0.000 1.119 147 W HN 0.200 nan 8.180 nan 0.000 0.542 148 E N -0.026 120.345 120.200 0.286 0.000 2.051 148 E HA -0.167 4.180 4.350 -0.004 0.000 0.192 148 E C 2.336 179.039 176.600 0.172 0.000 0.991 148 E CA 1.651 58.205 56.400 0.258 0.000 0.799 148 E CB -0.479 29.336 29.700 0.192 0.000 0.748 148 E HN 0.111 nan 8.360 nan 0.000 0.449 149 A N 1.040 123.936 122.820 0.126 0.000 1.972 149 A HA -0.060 4.258 4.320 -0.004 0.000 0.219 149 A C 2.184 179.821 177.584 0.088 0.000 1.169 149 A CA 1.570 53.660 52.037 0.088 0.000 0.635 149 A CB -0.327 18.710 19.000 0.062 0.000 0.810 149 A HN 0.269 nan 8.150 nan 0.000 0.446 150 A N -1.653 121.237 122.820 0.115 0.000 2.307 150 A HA 0.328 4.646 4.320 -0.004 0.000 0.218 150 A C 0.796 178.425 177.584 0.075 0.000 1.228 150 A CA -0.071 52.015 52.037 0.080 0.000 0.857 150 A CB -0.090 18.954 19.000 0.073 0.000 0.897 150 A HN 0.290 nan 8.150 nan 0.000 0.495 151 R N 0.063 120.633 120.500 0.117 0.000 3.322 151 R HA -0.163 4.175 4.340 -0.004 0.000 0.253 151 R C 0.383 176.764 176.300 0.136 0.000 0.987 151 R CA 0.901 57.076 56.100 0.124 0.000 0.666 151 R CB -2.302 28.039 30.300 0.068 0.000 1.072 151 R HN 0.674 nan 8.270 nan 0.000 0.447 152 E N -0.012 120.316 120.200 0.213 0.000 2.072 152 E HA -0.073 4.274 4.350 -0.004 0.000 0.191 152 E C 1.895 178.749 176.600 0.424 0.000 0.985 152 E CA 1.550 58.081 56.400 0.218 0.000 0.801 152 E CB 0.033 29.783 29.700 0.083 0.000 0.750 152 E HN 0.533 nan 8.360 nan 0.000 0.452 153 A N 1.249 124.368 122.820 0.499 0.000 1.933 153 A HA -0.204 4.113 4.320 -0.004 0.000 0.218 153 A C 2.011 179.685 177.584 0.150 0.000 1.175 153 A CA 1.611 53.798 52.037 0.251 0.000 0.628 153 A CB -0.365 18.617 19.000 -0.031 0.000 0.814 153 A HN 0.102 nan 8.150 nan 0.000 0.444 154 E N -0.450 119.819 120.200 0.114 0.000 2.077 154 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 154 E C 2.157 178.776 176.600 0.031 0.000 0.989 154 E CA 1.544 57.978 56.400 0.056 0.000 0.800 154 E CB -0.279 29.445 29.700 0.040 0.000 0.746 154 E HN 0.803 nan 8.360 nan 0.000 0.452 155 Q N -0.774 119.020 119.800 -0.009 0.000 2.050 155 Q HA -0.184 4.153 4.340 -0.004 0.000 0.202 155 Q C 1.692 177.584 176.000 -0.180 0.000 0.980 155 Q CA 1.624 57.341 55.803 -0.143 0.000 0.840 155 Q CB -0.215 28.363 28.738 -0.266 0.000 0.898 155 Q HN 0.383 nan 8.270 nan 0.000 0.424 156 W N 0.633 121.932 121.300 -0.001 0.000 2.355 156 W HA -0.114 4.543 4.660 -0.004 0.000 0.309 156 W C 2.637 179.192 176.519 0.061 0.000 1.206 156 W CA 1.347 58.709 57.345 0.029 0.000 1.284 156 W CB -0.190 29.270 29.460 0.000 0.000 1.145 156 W HN 0.177 nan 8.180 nan 0.000 0.502 157 R N 0.635 121.262 120.500 0.212 0.000 2.091 157 R HA -0.196 4.142 4.340 -0.004 0.000 0.238 157 R C 2.169 178.521 176.300 0.086 0.000 1.136 157 R CA 1.869 58.037 56.100 0.114 0.000 0.959 157 R CB -0.632 29.696 30.300 0.047 0.000 0.856 157 R HN 0.158 nan 8.270 nan 0.000 0.437 158 A N 0.070 122.928 122.820 0.063 0.000 1.902 158 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 158 A C 2.005 179.625 177.584 0.060 0.000 1.181 158 A CA 1.382 53.441 52.037 0.038 0.000 0.623 158 A CB -0.848 18.158 19.000 0.011 0.000 0.818 158 A HN 0.640 nan 8.150 nan 0.000 0.443 159 Y N 0.503 120.779 120.300 -0.040 0.000 2.163 159 Y HA -0.109 4.438 4.550 -0.004 0.000 0.288 159 Y C 1.893 177.847 175.900 0.090 0.000 1.136 159 Y CA 1.807 59.893 58.100 -0.025 0.000 1.147 159 Y CB -0.415 37.948 38.460 -0.162 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.085 121.312 121.223 0.007 0.000 2.083 160 L HA -0.172 4.165 4.340 -0.004 0.000 0.209 160 L C 2.150 178.973 176.870 -0.078 0.000 1.083 160 L CA 1.730 56.541 54.840 -0.049 0.000 0.752 160 L CB -0.440 41.721 42.059 0.171 0.000 0.899 160 L HN 0.281 nan 8.230 nan 0.000 0.433 161 E N -0.626 119.552 120.200 -0.036 0.000 2.385 161 E HA 0.013 4.360 4.350 -0.004 0.000 0.194 161 E C 1.588 178.166 176.600 -0.037 0.000 1.013 161 E CA 0.462 56.846 56.400 -0.026 0.000 0.866 161 E CB 0.274 29.971 29.700 -0.006 0.000 0.832 161 E HN 0.526 nan 8.360 nan 0.000 0.500 162 G N 0.818 109.584 108.800 -0.055 0.000 2.754 162 G HA2 0.051 4.008 3.960 -0.004 0.000 0.210 162 G HA3 0.051 4.008 3.960 -0.004 0.000 0.210 162 G C 1.173 176.064 174.900 -0.014 0.000 2.092 162 G CA -0.380 44.707 45.100 -0.022 0.000 0.766 162 G HN -0.025 nan 8.290 nan 0.000 0.745 163 L N 0.157 121.393 121.223 0.022 0.000 2.051 163 L HA -0.207 4.130 4.340 -0.004 0.000 0.214 163 L C 3.016 179.941 176.870 0.091 0.000 1.076 163 L CA 1.386 56.328 54.840 0.170 0.000 0.758 163 L CB -0.513 41.672 42.059 0.211 0.000 0.890 163 L HN 0.494 nan 8.230 nan 0.000 0.433 164 c N -0.567 117.835 118.600 -0.329 0.000 2.413 164 c HA -0.142 4.426 4.570 -0.004 0.000 0.277 164 c C 2.785 176.878 174.090 0.006 0.000 1.228 164 c CA 1.040 57.221 56.329 -0.246 0.000 1.731 164 c CB -0.468 41.711 42.510 -0.551 0.000 2.042 164 c HN 0.369 nan 8.230 nan 0.000 0.468 165 V N 0.629 120.523 119.914 -0.033 0.000 2.358 165 V HA -0.164 3.954 4.120 -0.004 0.000 0.246 165 V C 2.366 178.444 176.094 -0.027 0.000 1.047 165 V CA 2.311 64.607 62.300 -0.007 0.000 1.035 165 V CB -0.823 30.990 31.823 -0.017 0.000 0.658 165 V HN 0.596 nan 8.190 nan 0.000 0.452 166 E N -0.949 119.237 120.200 -0.023 0.000 2.051 166 E HA -0.249 4.098 4.350 -0.004 0.000 0.192 166 E C 2.030 178.474 176.600 -0.260 0.000 0.991 166 E CA 1.880 58.211 56.400 -0.116 0.000 0.799 166 E CB -0.218 29.435 29.700 -0.078 0.000 0.748 166 E HN 0.706 nan 8.360 nan 0.000 0.449 167 W N 0.499 121.676 121.300 -0.205 0.000 2.436 167 W HA -0.039 4.618 4.660 -0.005 0.000 0.284 167 W C 2.094 178.180 176.519 -0.722 0.000 1.225 167 W CA 0.121 57.195 57.345 -0.451 0.000 1.271 167 W CB -0.435 28.848 29.460 -0.297 0.000 1.114 167 W HN 0.118 nan 8.180 nan 0.000 0.559 168 L N 1.237 122.375 121.223 -0.142 0.000 2.012 168 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 168 L C 2.292 179.066 176.870 -0.160 0.000 1.073 168 L CA 1.917 56.716 54.840 -0.068 0.000 0.748 168 L CB -0.884 41.218 42.059 0.072 0.000 0.891 168 L HN -0.063 nan 8.230 nan 0.000 0.431 169 R N -0.743 119.655 120.500 -0.168 0.000 2.083 169 R HA -0.194 4.143 4.340 -0.004 0.000 0.237 169 R C 2.468 178.625 176.300 -0.239 0.000 1.137 169 R CA 1.724 57.716 56.100 -0.180 0.000 0.951 169 R CB -0.549 29.661 30.300 -0.150 0.000 0.851 169 R HN 0.418 nan 8.270 nan 0.000 0.434 170 R N 0.282 120.577 120.500 -0.342 0.000 2.083 170 R HA -0.191 4.146 4.340 -0.004 0.000 0.237 170 R C 1.918 178.106 176.300 -0.187 0.000 1.137 170 R CA 1.693 57.589 56.100 -0.340 0.000 0.951 170 R CB -0.266 29.694 30.300 -0.567 0.000 0.851 170 R HN 0.206 nan 8.270 nan 0.000 0.434 171 Y N 1.003 121.198 120.300 -0.175 0.000 2.165 171 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 171 Y C 2.270 177.812 175.900 -0.596 0.000 1.155 171 Y CA 0.895 58.782 58.100 -0.355 0.000 1.164 171 Y CB -0.825 37.395 38.460 -0.400 0.000 0.978 171 Y HN 0.054 nan 8.280 nan 0.000 0.513 172 L N -0.359 120.677 121.223 -0.312 0.000 2.131 172 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 172 L C 2.481 179.166 176.870 -0.307 0.000 1.092 172 L CA 1.699 56.305 54.840 -0.390 0.000 0.759 172 L CB -0.394 41.443 42.059 -0.371 0.000 0.903 172 L HN 0.134 nan 8.230 nan 0.000 0.435 173 E N 0.477 120.542 120.200 -0.224 0.000 2.046 173 E HA -0.171 4.177 4.350 -0.004 0.000 0.190 173 E C 1.914 178.428 176.600 -0.143 0.000 0.982 173 E CA 1.323 57.627 56.400 -0.160 0.000 0.800 173 E CB -0.049 29.573 29.700 -0.131 0.000 0.756 173 E HN 0.287 nan 8.360 nan 0.000 0.449 174 N N -0.250 118.373 118.700 -0.128 0.000 2.244 174 N HA -0.038 4.699 4.740 -0.004 0.000 0.183 174 N C 1.180 176.639 175.510 -0.085 0.000 1.016 174 N CA 1.413 54.438 53.050 -0.041 0.000 0.866 174 N CB -0.319 38.222 38.487 0.089 0.000 0.980 174 N HN 0.267 nan 8.380 nan 0.000 0.430 175 G N 0.742 109.311 108.800 -0.385 0.000 3.707 175 G HA2 0.012 3.970 3.960 -0.004 0.000 0.286 175 G HA3 0.012 3.970 3.960 -0.004 0.000 0.286 175 G C 1.132 175.813 174.900 -0.365 0.000 1.112 175 G CA -0.293 44.467 45.100 -0.568 0.000 0.861 175 G HN 0.357 nan 8.290 nan 0.000 0.534 176 K N 0.404 120.669 120.400 -0.225 0.000 2.152 176 K HA -0.088 4.229 4.320 -0.004 0.000 0.206 176 K C 1.469 178.015 176.600 -0.091 0.000 1.048 176 K CA 1.288 57.480 56.287 -0.159 0.000 0.933 176 K CB -0.085 32.348 32.500 -0.112 0.000 0.721 176 K HN 0.327 nan 8.250 nan 0.000 0.447 177 E N 0.640 120.803 120.200 -0.061 0.000 2.268 177 E HA -0.119 4.228 4.350 -0.004 0.000 0.195 177 E C 1.607 178.195 176.600 -0.021 0.000 0.995 177 E CA 1.734 58.121 56.400 -0.022 0.000 0.836 177 E CB 0.075 29.774 29.700 -0.001 0.000 0.763 177 E HN 0.721 nan 8.360 nan 0.000 0.491 178 T N -1.908 112.616 114.554 -0.050 0.000 3.114 178 T HA 0.112 4.459 4.350 -0.004 0.000 0.240 178 T C 1.966 176.620 174.700 -0.077 0.000 0.983 178 T CA -0.307 61.755 62.100 -0.064 0.000 1.151 178 T CB -0.425 68.423 68.868 -0.034 0.000 0.974 178 T HN -0.019 nan 8.240 nan 0.000 0.442 179 L N 0.889 122.037 121.223 -0.125 0.000 2.191 179 L HA 0.053 4.391 4.340 -0.004 0.000 0.212 179 L C 2.301 179.205 176.870 0.056 0.000 1.103 179 L CA 1.259 56.060 54.840 -0.065 0.000 0.769 179 L CB -0.590 41.282 42.059 -0.312 0.000 0.908 179 L HN 0.353 nan 8.230 nan 0.000 0.438 180 Q N -0.285 119.517 119.800 0.003 0.000 2.189 180 Q HA 0.158 4.495 4.340 -0.004 0.000 0.221 180 Q C 0.162 176.238 176.000 0.126 0.000 0.848 180 Q CA -0.111 55.747 55.803 0.092 0.000 1.007 180 Q CB 0.670 29.410 28.738 0.003 0.000 1.116 180 Q HN 0.235 nan 8.270 nan 0.000 0.481 181 R N 0.909 121.493 120.500 0.141 0.000 2.360 181 R HA 0.572 4.910 4.340 -0.004 0.000 0.318 181 R C -1.342 175.116 176.300 0.263 0.000 0.950 181 R CA -0.236 55.953 56.100 0.148 0.000 0.837 181 R CB 1.148 31.498 30.300 0.084 0.000 1.165 181 R HN 0.054 nan 8.270 nan 0.000 0.458 182 A N 4.205 127.183 122.820 0.262 0.000 2.289 182 A HA 0.300 4.618 4.320 -0.004 0.000 0.298 182 A C -0.928 176.856 177.584 0.333 0.000 1.208 182 A CA -0.659 51.591 52.037 0.355 0.000 0.845 182 A CB 0.662 19.813 19.000 0.253 0.000 1.125 182 A HN 0.724 nan 8.150 nan 0.000 0.517 183 D N 4.694 125.340 120.400 0.409 0.000 2.280 183 D HA 0.392 5.030 4.640 -0.004 0.000 0.236 183 D C -2.431 174.018 176.300 0.248 0.000 1.082 183 D CA -1.048 53.123 54.000 0.284 0.000 0.834 183 D CB 1.611 42.565 40.800 0.256 0.000 1.100 183 D HN 0.322 nan 8.370 nan 0.000 0.486 184 P HA 0.197 nan 4.420 nan 0.000 0.274 184 P C -2.613 174.698 177.300 0.019 0.000 1.237 184 P CA -1.393 61.749 63.100 0.070 0.000 0.793 184 P CB 0.132 31.896 31.700 0.108 0.000 0.977 185 P HA 0.156 nan 4.420 nan 0.000 0.271 185 P C -0.556 176.807 177.300 0.105 0.000 1.216 185 P CA 0.056 63.202 63.100 0.077 0.000 0.776 185 P CB 0.594 32.218 31.700 -0.126 0.000 0.881 186 K N 1.548 122.048 120.400 0.168 0.000 2.258 186 K HA 0.386 4.703 4.320 -0.004 0.000 0.284 186 K C 0.527 177.253 176.600 0.210 0.000 1.051 186 K CA -0.302 56.077 56.287 0.153 0.000 0.923 186 K CB 0.514 33.097 32.500 0.138 0.000 1.046 186 K HN 0.487 nan 8.250 nan 0.000 0.474 187 T N 0.328 114.992 114.554 0.184 0.000 2.885 187 T HA 0.486 4.834 4.350 -0.004 0.000 0.285 187 T C -0.620 174.252 174.700 0.287 0.000 1.019 187 T CA -0.928 61.296 62.100 0.207 0.000 1.010 187 T CB 1.319 70.242 68.868 0.091 0.000 1.022 187 T HN 0.807 nan 8.240 nan 0.000 0.466 188 H N -0.624 118.562 119.070 0.194 0.000 3.037 188 H HA 0.605 5.158 4.556 -0.004 0.000 0.336 188 H C -2.228 173.281 175.328 0.301 0.000 1.323 188 H CA -0.941 55.223 56.048 0.193 0.000 1.159 188 H CB 1.082 30.927 29.762 0.140 0.000 1.882 188 H HN 0.564 nan 8.280 nan 0.000 0.535 189 V N 2.346 122.427 119.914 0.277 0.000 2.495 189 V HA 0.396 4.514 4.120 -0.004 0.000 0.298 189 V C 0.513 176.837 176.094 0.384 0.000 1.031 189 V CA -0.172 62.312 62.300 0.307 0.000 0.871 189 V CB 1.551 33.617 31.823 0.405 0.000 0.988 189 V HN 1.026 nan 8.190 nan 0.000 0.432 190 T N 0.788 115.515 114.554 0.289 0.000 2.952 190 T HA 0.568 4.915 4.350 -0.004 0.000 0.286 190 T C -0.674 173.889 174.700 -0.228 0.000 1.024 190 T CA -0.623 61.554 62.100 0.128 0.000 1.029 190 T CB 1.851 70.829 68.868 0.183 0.000 1.094 190 T HN 0.742 nan 8.240 nan 0.000 0.515 191 H N 0.631 119.279 119.070 -0.705 0.000 2.782 191 H HA 0.351 4.904 4.556 -0.005 0.000 0.347 191 H C -1.570 173.218 175.328 -0.900 0.000 1.038 191 H CA -0.514 54.983 56.048 -0.919 0.000 1.255 191 H CB 1.241 30.137 29.762 -1.442 0.000 1.623 191 H HN 0.919 nan 8.280 nan 0.000 0.525 192 H N 5.042 123.717 119.070 -0.657 0.000 3.092 192 H HA 0.260 4.814 4.556 -0.005 0.000 0.308 192 H C -2.556 172.468 175.328 -0.506 0.000 1.047 192 H CA -1.702 54.098 56.048 -0.414 0.000 1.466 192 H CB 1.465 31.063 29.762 -0.273 0.000 1.597 192 H HN 0.461 nan 8.280 nan 0.000 0.512 193 P HA -0.025 nan 4.420 nan 0.000 0.262 193 P C 0.321 177.516 177.300 -0.175 0.000 1.182 193 P CA 0.524 63.481 63.100 -0.238 0.000 0.761 193 P CB 0.967 32.612 31.700 -0.091 0.000 0.795 194 I N 0.654 121.103 120.570 -0.202 0.000 2.927 194 I HA 0.006 4.173 4.170 -0.004 0.000 0.268 194 I C 1.060 177.089 176.117 -0.147 0.000 1.153 194 I CA 0.827 62.024 61.300 -0.172 0.000 1.459 194 I CB 0.195 38.071 38.000 -0.206 0.000 1.149 194 I HN 0.435 nan 8.210 nan 0.000 0.443 195 S N -1.557 114.039 115.700 -0.172 0.000 2.672 195 S HA 0.233 4.701 4.470 -0.004 0.000 0.271 195 S C -0.322 174.219 174.600 -0.097 0.000 1.171 195 S CA -0.753 57.366 58.200 -0.136 0.000 0.817 195 S CB 1.136 64.200 63.200 -0.227 0.000 1.150 195 S HN -0.038 nan 8.310 nan 0.000 0.478 196 D N 0.872 121.273 120.400 0.003 0.000 2.310 196 D HA -0.025 4.613 4.640 -0.004 0.000 0.212 196 D C 1.228 177.581 176.300 0.088 0.000 0.965 196 D CA 1.551 55.584 54.000 0.055 0.000 0.879 196 D CB -0.294 40.562 40.800 0.093 0.000 0.921 196 D HN 0.784 nan 8.370 nan 0.000 0.510 197 H N -1.595 117.464 119.070 -0.018 0.000 3.058 197 H HA 0.440 4.993 4.556 -0.005 0.000 0.266 197 H C -0.067 175.240 175.328 -0.035 0.000 1.135 197 H CA -0.220 55.819 56.048 -0.016 0.000 1.174 197 H CB 0.869 30.625 29.762 -0.010 0.000 1.581 197 H HN -0.020 nan 8.280 nan 0.000 0.553 198 E N 0.514 120.484 120.200 -0.382 0.000 2.408 198 E HA 0.750 5.097 4.350 -0.004 0.000 0.275 198 E C -1.413 175.010 176.600 -0.295 0.000 0.935 198 E CA -1.098 55.117 56.400 -0.308 0.000 0.775 198 E CB 2.949 32.432 29.700 -0.362 0.000 1.277 198 E HN 0.352 nan 8.360 nan 0.000 0.455 199 A N 0.844 123.461 122.820 -0.337 0.000 2.572 199 A HA 0.632 4.949 4.320 -0.004 0.000 0.295 199 A C -0.943 176.340 177.584 -0.502 0.000 1.072 199 A CA -0.638 51.110 52.037 -0.481 0.000 0.691 199 A CB 1.921 20.474 19.000 -0.745 0.000 1.291 199 A HN 0.390 nan 8.150 nan 0.000 0.404 200 T N 2.011 116.276 114.554 -0.481 0.000 2.806 200 T HA 0.524 4.871 4.350 -0.004 0.000 0.290 200 T C -0.276 174.136 174.700 -0.480 0.000 0.966 200 T CA 0.093 61.951 62.100 -0.404 0.000 1.060 200 T CB 0.095 68.815 68.868 -0.246 0.000 0.927 200 T HN 0.401 nan 8.240 nan 0.000 0.485 201 L N 3.820 124.729 121.223 -0.523 0.000 2.282 201 L HA 0.573 4.911 4.340 -0.004 0.000 0.288 201 L C 0.387 177.150 176.870 -0.177 0.000 1.033 201 L CA -0.717 53.868 54.840 -0.424 0.000 0.807 201 L CB 1.341 42.986 42.059 -0.690 0.000 1.209 201 L HN 0.427 nan 8.230 nan 0.000 0.423 202 R N 2.938 123.459 120.500 0.037 0.000 2.393 202 R HA 0.422 4.759 4.340 -0.004 0.000 0.315 202 R C -1.269 175.125 176.300 0.156 0.000 0.952 202 R CA -0.435 55.686 56.100 0.034 0.000 0.842 202 R CB 1.617 31.756 30.300 -0.269 0.000 1.163 202 R HN 0.700 nan 8.270 nan 0.000 0.450 203 c N 6.486 125.228 118.600 0.236 0.000 2.273 203 c HA 0.560 5.127 4.570 -0.004 0.000 0.328 203 c C -0.953 173.103 174.090 -0.057 0.000 1.275 203 c CA -0.633 55.736 56.329 0.068 0.000 1.704 203 c CB -0.516 41.853 42.510 -0.235 0.000 2.326 203 c HN 0.907 nan 8.230 nan 0.000 0.517 204 W N 4.348 125.603 121.300 -0.075 0.000 2.520 204 W HA 0.617 5.275 4.660 -0.004 0.000 0.323 204 W C -0.002 176.557 176.519 0.067 0.000 1.062 204 W CA -0.380 56.970 57.345 0.007 0.000 1.215 204 W CB 1.524 30.856 29.460 -0.213 0.000 1.340 204 W HN 0.929 nan 8.180 nan 0.000 0.516 205 A N 4.603 127.679 122.820 0.427 0.000 2.319 205 A HA 0.876 5.193 4.320 -0.004 0.000 0.310 205 A C -1.414 176.546 177.584 0.627 0.000 1.152 205 A CA -0.586 51.672 52.037 0.369 0.000 0.783 205 A CB 0.607 19.657 19.000 0.083 0.000 1.184 205 A HN 0.688 nan 8.150 nan 0.000 0.474 206 L N 1.359 122.894 121.223 0.521 0.000 2.388 206 L HA 0.716 5.054 4.340 -0.004 0.000 0.264 206 L C 1.127 178.179 176.870 0.303 0.000 0.998 206 L CA -0.204 54.876 54.840 0.400 0.000 0.817 206 L CB 2.202 44.433 42.059 0.287 0.000 1.338 206 L HN 1.264 nan 8.230 nan 0.000 0.414 207 G N 1.610 110.482 108.800 0.119 0.000 2.160 207 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.251 207 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.251 207 G C -0.230 174.744 174.900 0.123 0.000 1.008 207 G CA 0.527 45.670 45.100 0.072 0.000 0.724 207 G HN 0.549 nan 8.290 nan 0.000 0.514 208 F N -1.121 118.890 119.950 0.103 0.000 2.399 208 F HA 0.853 5.379 4.527 -0.001 0.000 0.328 208 F C -0.184 175.811 175.800 0.325 0.000 1.084 208 F CA -2.560 55.465 58.000 0.042 0.000 1.053 208 F CB 1.063 39.865 39.000 -0.331 0.000 1.209 208 F HN 0.207 nan 8.300 nan 0.000 0.502 209 Y N 3.188 123.752 120.300 0.439 0.000 2.442 209 Y HA 0.498 5.046 4.550 -0.004 0.000 0.330 209 Y C -2.979 173.256 175.900 0.559 0.000 1.100 209 Y CA -2.544 55.856 58.100 0.499 0.000 1.034 209 Y CB 2.276 40.928 38.460 0.321 0.000 1.285 209 Y HN 0.526 nan 8.280 nan 0.000 0.440 210 P HA 0.225 nan 4.420 nan 0.000 0.289 210 P C -0.100 177.178 177.300 -0.037 0.000 1.299 210 P CA 0.404 63.097 63.100 -0.678 0.000 0.766 210 P CB 1.002 32.351 31.700 -0.585 0.000 1.226 211 A N -0.908 121.650 122.820 -0.436 0.000 2.015 211 A HA -0.115 4.203 4.320 -0.004 0.000 0.219 211 A C 1.153 178.724 177.584 -0.022 0.000 1.163 211 A CA 1.100 52.801 52.037 -0.560 0.000 0.646 211 A CB -1.167 17.059 19.000 -1.290 0.000 0.806 211 A HN 0.606 nan 8.150 nan 0.000 0.448 212 E N -0.047 120.094 120.200 -0.098 0.000 2.417 212 E HA 0.378 4.725 4.350 -0.004 0.000 0.261 212 E C -0.548 176.038 176.600 -0.022 0.000 1.000 212 E CA 0.423 56.773 56.400 -0.084 0.000 0.919 212 E CB -0.005 29.612 29.700 -0.139 0.000 0.955 212 E HN 0.414 nan 8.360 nan 0.000 0.455 213 I N 3.005 123.543 120.570 -0.053 0.000 2.908 213 I HA 0.375 4.542 4.170 -0.004 0.000 0.300 213 I C -1.338 174.713 176.117 -0.109 0.000 1.385 213 I CA -0.410 60.821 61.300 -0.114 0.000 1.004 213 I CB 2.138 39.913 38.000 -0.376 0.000 1.309 213 I HN 0.670 nan 8.210 nan 0.000 0.449 214 T N 5.761 120.251 114.554 -0.106 0.000 2.824 214 T HA 0.689 5.037 4.350 -0.004 0.000 0.282 214 T C -1.263 173.382 174.700 -0.093 0.000 0.993 214 T CA -0.569 61.481 62.100 -0.083 0.000 0.967 214 T CB 1.185 70.017 68.868 -0.060 0.000 0.960 214 T HN 0.451 nan 8.240 nan 0.000 0.441 215 L N 4.270 125.442 121.223 -0.084 0.000 2.406 215 L HA 0.664 5.002 4.340 -0.004 0.000 0.272 215 L C -0.073 176.756 176.870 -0.068 0.000 0.980 215 L CA -0.766 54.013 54.840 -0.101 0.000 0.831 215 L CB 2.259 44.256 42.059 -0.104 0.000 1.253 215 L HN 1.072 nan 8.230 nan 0.000 0.406 216 T N -2.102 112.408 114.554 -0.072 0.000 2.896 216 T HA 0.568 4.916 4.350 -0.004 0.000 0.297 216 T C -1.315 173.389 174.700 0.006 0.000 1.108 216 T CA -0.740 61.368 62.100 0.013 0.000 1.004 216 T CB 1.707 70.595 68.868 0.033 0.000 1.159 216 T HN 0.374 nan 8.240 nan 0.000 0.499 217 W N 0.823 122.211 121.300 0.146 0.000 2.573 217 W HA 0.605 5.261 4.660 -0.006 0.000 0.326 217 W C 0.103 176.730 176.519 0.179 0.000 1.049 217 W CA -0.574 56.891 57.345 0.201 0.000 1.220 217 W CB 2.007 31.585 29.460 0.197 0.000 1.373 217 W HN 0.657 nan 8.180 nan 0.000 0.507 218 Q N 2.404 122.516 119.800 0.520 0.000 2.345 218 Q HA 0.521 4.858 4.340 -0.004 0.000 0.268 218 Q C -0.727 175.367 176.000 0.156 0.000 1.054 218 Q CA -1.263 54.702 55.803 0.269 0.000 0.835 218 Q CB 2.861 31.717 28.738 0.196 0.000 1.339 218 Q HN 0.358 nan 8.270 nan 0.000 0.447 219 R N 2.026 122.476 120.500 -0.083 0.000 2.435 219 R HA 0.149 4.486 4.340 -0.004 0.000 0.308 219 R C -1.137 175.042 176.300 -0.201 0.000 0.975 219 R CA -0.147 55.702 56.100 -0.418 0.000 0.867 219 R CB 0.622 30.492 30.300 -0.717 0.000 1.171 219 R HN 0.696 nan 8.270 nan 0.000 0.470 220 D N 3.705 124.022 120.400 -0.138 0.000 2.772 220 D HA -0.183 4.454 4.640 -0.004 0.000 0.233 220 D C 0.739 177.027 176.300 -0.019 0.000 1.143 220 D CA 1.747 55.715 54.000 -0.054 0.000 0.700 220 D CB -1.108 39.657 40.800 -0.059 0.000 1.076 220 D HN 1.091 nan 8.370 nan 0.000 0.430 221 G N -0.754 108.052 108.800 0.010 0.000 2.184 221 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.264 221 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.264 221 G C -0.001 174.890 174.900 -0.015 0.000 0.975 221 G CA 0.554 45.662 45.100 0.014 0.000 0.642 221 G HN 0.446 nan 8.290 nan 0.000 0.536 222 E N 1.528 121.717 120.200 -0.019 0.000 2.200 222 E HA 0.260 4.608 4.350 -0.004 0.000 0.283 222 E C -0.257 176.344 176.600 0.000 0.000 1.015 222 E CA -0.601 55.788 56.400 -0.018 0.000 0.819 222 E CB 1.038 30.725 29.700 -0.022 0.000 1.081 222 E HN 0.372 nan 8.360 nan 0.000 0.397 223 D N 2.183 122.582 120.400 -0.002 0.000 2.472 223 D HA -0.045 4.592 4.640 -0.004 0.000 0.237 223 D C 0.224 176.558 176.300 0.057 0.000 1.141 223 D CA 0.520 54.536 54.000 0.028 0.000 0.875 223 D CB 0.872 41.674 40.800 0.003 0.000 1.192 223 D HN 0.190 nan 8.370 nan 0.000 0.450 224 Q N 1.780 121.648 119.800 0.114 0.000 2.341 224 Q HA 0.084 4.421 4.340 -0.004 0.000 0.325 224 Q C 1.099 177.166 176.000 0.112 0.000 0.920 224 Q CA -0.119 55.757 55.803 0.123 0.000 1.065 224 Q CB 0.533 29.387 28.738 0.194 0.000 1.218 224 Q HN 0.439 nan 8.270 nan 0.000 0.434 225 T N 0.549 115.149 114.554 0.076 0.000 2.635 225 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 225 T C 1.637 176.369 174.700 0.053 0.000 1.040 225 T CA 1.247 63.384 62.100 0.061 0.000 1.156 225 T CB 0.194 69.083 68.868 0.035 0.000 0.863 225 T HN 0.264 nan 8.240 nan 0.000 0.430 226 Q N 0.837 120.662 119.800 0.041 0.000 2.291 226 Q HA -0.053 4.285 4.340 -0.004 0.000 0.205 226 Q C 1.209 177.230 176.000 0.036 0.000 0.970 226 Q CA 1.006 56.828 55.803 0.032 0.000 0.876 226 Q CB -0.139 28.613 28.738 0.023 0.000 0.935 226 Q HN 0.604 nan 8.270 nan 0.000 0.455 227 D N -0.349 120.080 120.400 0.050 0.000 2.395 227 D HA 0.060 4.697 4.640 -0.004 0.000 0.213 227 D C -0.244 176.087 176.300 0.052 0.000 1.110 227 D CA 0.135 54.162 54.000 0.044 0.000 0.835 227 D CB 0.769 41.598 40.800 0.049 0.000 0.965 227 D HN -0.023 nan 8.370 nan 0.000 0.505 228 T N 1.065 115.669 114.554 0.082 0.000 2.799 228 T HA 0.157 4.504 4.350 -0.004 0.000 0.286 228 T C 0.071 174.828 174.700 0.094 0.000 0.973 228 T CA -0.453 61.719 62.100 0.121 0.000 1.035 228 T CB 2.262 71.251 68.868 0.201 0.000 0.932 228 T HN -0.023 nan 8.240 nan 0.000 0.469 229 E N 3.217 123.486 120.200 0.115 0.000 2.152 229 E HA 0.346 4.693 4.350 -0.004 0.000 0.285 229 E C -1.193 175.456 176.600 0.081 0.000 1.043 229 E CA -0.669 55.794 56.400 0.105 0.000 0.839 229 E CB 0.408 30.213 29.700 0.175 0.000 1.069 229 E HN 0.280 nan 8.360 nan 0.000 0.399 230 L N 6.899 128.088 121.223 -0.058 0.000 2.316 230 L HA 0.284 4.621 4.340 -0.004 0.000 0.280 230 L C -0.702 175.961 176.870 -0.345 0.000 1.006 230 L CA -0.840 53.905 54.840 -0.158 0.000 0.836 230 L CB 1.447 43.463 42.059 -0.071 0.000 1.221 230 L HN 0.447 nan 8.230 nan 0.000 0.418 231 V N 1.550 121.053 119.914 -0.684 0.000 2.953 231 V HA 0.453 4.571 4.120 -0.004 0.000 0.304 231 V C 0.386 176.256 176.094 -0.374 0.000 1.073 231 V CA -0.821 61.075 62.300 -0.673 0.000 1.064 231 V CB 1.102 32.264 31.823 -1.101 0.000 1.047 231 V HN 0.889 nan 8.190 nan 0.000 0.478 232 E N 1.506 121.557 120.200 -0.248 0.000 2.384 232 E HA 0.101 4.449 4.350 -0.004 0.000 0.266 232 E C -0.100 176.444 176.600 -0.094 0.000 1.012 232 E CA -0.337 55.980 56.400 -0.138 0.000 0.901 232 E CB 0.573 30.218 29.700 -0.092 0.000 0.967 232 E HN 0.888 nan 8.360 nan 0.000 0.435 233 T N 5.412 119.949 114.554 -0.027 0.000 2.905 233 T HA 0.008 4.355 4.350 -0.004 0.000 0.299 233 T C 0.077 174.841 174.700 0.106 0.000 1.024 233 T CA 0.389 62.535 62.100 0.075 0.000 1.151 233 T CB -0.017 68.891 68.868 0.068 0.000 0.987 233 T HN 0.449 nan 8.240 nan 0.000 0.535 234 R N 3.317 123.925 120.500 0.180 0.000 2.744 234 R HA 0.589 4.926 4.340 -0.004 0.000 0.279 234 R C -3.298 173.131 176.300 0.214 0.000 0.977 234 R CA -2.506 53.697 56.100 0.172 0.000 0.906 234 R CB 1.591 31.947 30.300 0.095 0.000 1.197 234 R HN 0.264 nan 8.270 nan 0.000 0.463 235 P HA 0.115 nan 4.420 nan 0.000 0.280 235 P C -0.074 177.137 177.300 -0.148 0.000 1.244 235 P CA -0.217 62.782 63.100 -0.168 0.000 0.784 235 P CB 1.786 33.414 31.700 -0.120 0.000 0.913 236 A N 3.261 125.938 122.820 -0.238 0.000 2.016 236 A HA 0.287 4.605 4.320 -0.004 0.000 0.217 236 A C 1.662 179.178 177.584 -0.113 0.000 1.162 236 A CA 1.497 53.457 52.037 -0.128 0.000 0.662 236 A CB -1.225 17.699 19.000 -0.128 0.000 0.812 236 A HN 0.689 nan 8.150 nan 0.000 0.450 237 G N -0.239 108.463 108.800 -0.162 0.000 2.201 237 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.212 237 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.212 237 G C 0.114 174.951 174.900 -0.106 0.000 0.994 237 G CA 0.666 45.699 45.100 -0.112 0.000 0.644 237 G HN 0.821 nan 8.290 nan 0.000 0.508 238 D N -0.286 120.038 120.400 -0.126 0.000 2.559 238 D HA 0.357 4.994 4.640 -0.004 0.000 0.234 238 D C 1.233 177.466 176.300 -0.112 0.000 1.226 238 D CA 0.287 54.229 54.000 -0.097 0.000 0.830 238 D CB -0.169 40.587 40.800 -0.073 0.000 1.028 238 D HN 1.108 nan 8.370 nan 0.000 0.492 239 R N -1.480 118.927 120.500 -0.155 0.000 3.415 239 R HA -0.234 4.104 4.340 -0.004 0.000 0.433 239 R C -0.275 175.886 176.300 -0.231 0.000 0.524 239 R CA 1.709 57.726 56.100 -0.139 0.000 1.484 239 R CB -2.911 27.328 30.300 -0.102 0.000 2.053 239 R HN 0.321 nan 8.270 nan 0.000 0.346 240 T N -1.601 112.785 114.554 -0.280 0.000 2.810 240 T HA 0.708 5.056 4.350 -0.004 0.000 0.277 240 T C 0.049 174.296 174.700 -0.755 0.000 0.973 240 T CA -0.344 61.584 62.100 -0.286 0.000 0.949 240 T CB 0.894 69.690 68.868 -0.119 0.000 1.075 240 T HN 0.204 nan 8.240 nan 0.000 0.537 241 F N -0.541 119.121 119.950 -0.481 0.000 2.620 241 F HA 0.588 5.113 4.527 -0.004 0.000 0.320 241 F C 0.262 175.542 175.800 -0.868 0.000 1.069 241 F CA -0.993 56.614 58.000 -0.655 0.000 0.953 241 F CB 2.443 40.979 39.000 -0.773 0.000 1.322 241 F HN 0.577 nan 8.300 nan 0.000 0.479 242 Q N 1.112 120.834 119.800 -0.130 0.000 2.423 242 Q HA 0.649 4.986 4.340 -0.004 0.000 0.278 242 Q C -1.446 174.790 176.000 0.393 0.000 1.097 242 Q CA -1.284 54.654 55.803 0.225 0.000 0.809 242 Q CB 3.846 32.749 28.738 0.275 0.000 1.391 242 Q HN 0.543 nan 8.270 nan 0.000 0.428 243 K N 1.389 122.079 120.400 0.485 0.000 2.587 243 K HA 0.483 4.801 4.320 -0.004 0.000 0.276 243 K C -1.973 174.718 176.600 0.152 0.000 0.956 243 K CA -0.605 55.807 56.287 0.210 0.000 0.857 243 K CB 1.922 34.553 32.500 0.218 0.000 1.431 243 K HN 0.752 nan 8.250 nan 0.000 0.420 244 W N 0.834 122.036 121.300 -0.163 0.000 3.031 244 W HA 0.823 5.480 4.660 -0.006 0.000 0.337 244 W C -1.867 174.530 176.519 -0.204 0.000 1.187 244 W CA -1.126 55.998 57.345 -0.368 0.000 1.166 244 W CB 1.385 30.239 29.460 -1.010 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.402 124.411 122.820 0.316 0.000 2.374 245 A HA 0.857 5.174 4.320 -0.004 0.000 0.305 245 A C -1.277 176.685 177.584 0.629 0.000 1.053 245 A CA -0.543 51.724 52.037 0.383 0.000 0.726 245 A CB 1.259 20.388 19.000 0.215 0.000 1.229 245 A HN 1.218 nan 8.150 nan 0.000 0.431 246 A N 1.157 124.290 122.820 0.521 0.000 2.413 246 A HA 0.874 5.191 4.320 -0.004 0.000 0.307 246 A C -1.094 176.457 177.584 -0.055 0.000 1.087 246 A CA -0.700 51.461 52.037 0.207 0.000 0.750 246 A CB 1.730 20.767 19.000 0.062 0.000 1.296 246 A HN 1.934 nan 8.150 nan 0.000 0.423 247 V N 1.739 121.402 119.914 -0.419 0.000 2.888 247 V HA 0.565 4.683 4.120 -0.004 0.000 0.309 247 V C -1.135 174.668 176.094 -0.484 0.000 1.114 247 V CA -0.458 61.563 62.300 -0.465 0.000 0.940 247 V CB 2.287 33.674 31.823 -0.726 0.000 1.021 247 V HN 0.811 nan 8.190 nan 0.000 0.426 248 V N 6.405 126.122 119.914 -0.329 0.000 2.407 248 V HA 0.597 4.715 4.120 -0.004 0.000 0.278 248 V C -0.110 175.784 176.094 -0.334 0.000 1.037 248 V CA -0.129 61.982 62.300 -0.316 0.000 0.900 248 V CB 1.571 33.275 31.823 -0.198 0.000 0.983 248 V HN 0.860 nan 8.190 nan 0.000 0.459 249 V N 4.115 123.778 119.914 -0.419 0.000 2.823 249 V HA 0.755 4.872 4.120 -0.004 0.000 0.312 249 V C -2.870 173.109 176.094 -0.192 0.000 1.072 249 V CA -2.983 59.083 62.300 -0.391 0.000 0.937 249 V CB 2.185 33.507 31.823 -0.835 0.000 1.013 249 V HN 0.651 nan 8.190 nan 0.000 0.430 250 P HA 0.220 nan 4.420 nan 0.000 0.267 250 P C -0.055 177.255 177.300 0.016 0.000 1.205 250 P CA 0.402 63.512 63.100 0.017 0.000 0.765 250 P CB 0.499 32.249 31.700 0.083 0.000 0.828 251 S N 2.575 118.286 115.700 0.019 0.000 2.558 251 S HA 0.277 4.744 4.470 -0.004 0.000 0.293 251 S C 1.649 176.301 174.600 0.087 0.000 1.292 251 S CA 1.182 59.412 58.200 0.051 0.000 1.063 251 S CB -0.540 62.694 63.200 0.055 0.000 0.831 251 S HN 0.913 nan 8.310 nan 0.000 0.499 252 G N 2.752 111.620 108.800 0.114 0.000 2.179 252 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.260 252 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.260 252 G C 0.279 175.259 174.900 0.133 0.000 0.977 252 G CA 0.359 45.531 45.100 0.121 0.000 0.641 252 G HN 0.711 nan 8.290 nan 0.000 0.533 253 E N -0.143 120.145 120.200 0.145 0.000 2.501 253 E HA 0.233 4.581 4.350 -0.004 0.000 0.200 253 E C 1.582 178.346 176.600 0.273 0.000 1.016 253 E CA 0.069 56.583 56.400 0.191 0.000 0.921 253 E CB 0.189 30.014 29.700 0.209 0.000 1.034 253 E HN 0.532 nan 8.360 nan 0.000 0.468 254 E N 0.972 121.314 120.200 0.238 0.000 2.160 254 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 254 E C 1.656 178.477 176.600 0.369 0.000 0.991 254 E CA 0.950 57.513 56.400 0.271 0.000 0.810 254 E CB 0.089 30.017 29.700 0.379 0.000 0.742 254 E HN 0.107 nan 8.360 nan 0.000 0.466 255 Q N -0.094 119.884 119.800 0.296 0.000 2.472 255 Q HA 0.013 4.351 4.340 -0.004 0.000 0.208 255 Q C 1.396 177.532 176.000 0.227 0.000 0.958 255 Q CA 0.580 56.528 55.803 0.242 0.000 0.932 255 Q CB 0.114 28.942 28.738 0.151 0.000 1.007 255 Q HN 0.292 nan 8.270 nan 0.000 0.508 256 R N -0.819 119.831 120.500 0.250 0.000 2.299 256 R HA 0.030 4.367 4.340 -0.004 0.000 0.197 256 R C -0.149 176.198 176.300 0.080 0.000 0.971 256 R CA 0.244 56.417 56.100 0.122 0.000 1.030 256 R CB 0.309 30.628 30.300 0.031 0.000 0.932 256 R HN 0.105 nan 8.270 nan 0.000 0.477 257 Y N 0.250 120.664 120.300 0.190 0.000 2.341 257 Y HA 0.226 4.776 4.550 -0.000 0.000 0.337 257 Y C 0.354 176.525 175.900 0.451 0.000 1.014 257 Y CA -0.792 57.486 58.100 0.296 0.000 1.111 257 Y CB 1.911 40.466 38.460 0.159 0.000 1.194 257 Y HN -0.130 nan 8.280 nan 0.000 0.462 258 T N -0.560 114.348 114.554 0.591 0.000 2.861 258 T HA 0.431 4.779 4.350 -0.004 0.000 0.287 258 T C -0.832 173.865 174.700 -0.005 0.000 1.003 258 T CA -0.835 61.426 62.100 0.267 0.000 0.977 258 T CB 1.071 69.977 68.868 0.062 0.000 0.996 258 T HN 0.747 nan 8.240 nan 0.000 0.448 259 c N 4.346 122.610 118.600 -0.560 0.000 2.388 259 c HA 0.562 5.129 4.570 -0.004 0.000 0.362 259 c C -0.309 173.393 174.090 -0.648 0.000 1.266 259 c CA -0.300 55.466 56.329 -0.937 0.000 2.028 259 c CB -0.912 40.880 42.510 -1.198 0.000 2.440 259 c HN 0.980 nan 8.230 nan 0.000 0.547 260 H N 4.172 123.069 119.070 -0.288 0.000 2.547 260 H HA 0.539 5.095 4.556 -0.001 0.000 0.342 260 H C -0.908 174.327 175.328 -0.155 0.000 1.048 260 H CA -0.344 55.610 56.048 -0.156 0.000 1.204 260 H CB 1.868 31.573 29.762 -0.095 0.000 1.493 260 H HN 0.503 nan 8.280 nan 0.000 0.511 261 V N 3.950 123.842 119.914 -0.037 0.000 2.487 261 V HA 0.244 4.361 4.120 -0.004 0.000 0.298 261 V C -0.351 175.725 176.094 -0.029 0.000 1.028 261 V CA -0.794 61.467 62.300 -0.066 0.000 0.860 261 V CB 1.995 33.763 31.823 -0.092 0.000 0.991 261 V HN 0.721 nan 8.190 nan 0.000 0.427 262 Q N 3.800 123.578 119.800 -0.038 0.000 2.340 262 Q HA 0.629 4.967 4.340 -0.004 0.000 0.268 262 Q C -1.068 174.930 176.000 -0.004 0.000 1.031 262 Q CA -0.604 55.188 55.803 -0.019 0.000 0.804 262 Q CB 2.703 31.421 28.738 -0.032 0.000 1.286 262 Q HN 0.833 nan 8.270 nan 0.000 0.448 263 H N 1.137 120.151 119.070 -0.094 0.000 3.085 263 H HA 0.027 4.580 4.556 -0.005 0.000 0.356 263 H C -0.037 175.266 175.328 -0.042 0.000 1.178 263 H CA -0.178 55.811 56.048 -0.099 0.000 1.214 263 H CB 1.852 31.535 29.762 -0.132 0.000 1.881 263 H HN 0.936 nan 8.280 nan 0.000 0.538 264 E N 2.145 122.020 120.200 -0.541 0.000 2.265 264 E HA -0.074 4.274 4.350 -0.004 0.000 0.196 264 E C 1.316 177.882 176.600 -0.058 0.000 0.996 264 E CA 1.314 57.556 56.400 -0.264 0.000 0.832 264 E CB -0.180 29.351 29.700 -0.281 0.000 0.756 264 E HN 0.655 nan 8.360 nan 0.000 0.491 265 G N 0.971 109.857 108.800 0.143 0.000 2.776 265 G HA2 0.050 4.007 3.960 -0.004 0.000 0.209 265 G HA3 0.050 4.007 3.960 -0.004 0.000 0.209 265 G C 0.418 175.436 174.900 0.196 0.000 1.145 265 G CA -0.041 45.233 45.100 0.290 0.000 0.791 265 G HN 0.119 nan 8.290 nan 0.000 0.530 266 L N 0.283 121.597 121.223 0.151 0.000 2.296 266 L HA 0.317 4.655 4.340 -0.004 0.000 0.286 266 L C -1.344 175.556 176.870 0.050 0.000 1.023 266 L CA -1.976 52.918 54.840 0.090 0.000 0.812 266 L CB 2.176 44.281 42.059 0.078 0.000 1.223 266 L HN -0.128 nan 8.230 nan 0.000 0.421 267 P HA -0.101 nan 4.420 nan 0.000 0.215 267 P C -0.361 176.950 177.300 0.019 0.000 1.157 267 P CA 1.415 64.532 63.100 0.028 0.000 0.874 267 P CB 0.250 31.967 31.700 0.027 0.000 0.790 268 K N -1.717 118.695 120.400 0.021 0.000 2.508 268 K HA 0.421 4.739 4.320 -0.004 0.000 0.260 268 K C -2.812 173.800 176.600 0.020 0.000 0.949 268 K CA -2.271 54.026 56.287 0.017 0.000 0.834 268 K CB 1.422 33.932 32.500 0.017 0.000 1.365 268 K HN -0.244 nan 8.250 nan 0.000 0.437 269 P HA 0.030 nan 4.420 nan 0.000 0.266 269 P C -0.674 176.640 177.300 0.023 0.000 1.193 269 P CA 0.074 63.188 63.100 0.024 0.000 0.770 269 P CB 0.451 32.174 31.700 0.037 0.000 0.836 270 L N 1.973 123.199 121.223 0.005 0.000 2.325 270 L HA 0.383 4.721 4.340 -0.004 0.000 0.279 270 L C 0.414 177.239 176.870 -0.075 0.000 1.054 270 L CA -0.185 54.642 54.840 -0.022 0.000 0.804 270 L CB 1.292 43.333 42.059 -0.030 0.000 1.200 270 L HN 0.313 nan 8.230 nan 0.000 0.436 271 T N 4.119 118.608 114.554 -0.109 0.000 2.807 271 T HA 0.704 5.051 4.350 -0.004 0.000 0.279 271 T C -0.697 173.896 174.700 -0.179 0.000 0.993 271 T CA -0.498 61.443 62.100 -0.264 0.000 0.970 271 T CB 1.381 70.123 68.868 -0.210 0.000 0.950 271 T HN 0.127 nan 8.240 nan 0.000 0.441 272 L N 1.891 122.983 121.223 -0.218 0.000 2.350 272 L HA 0.777 5.114 4.340 -0.004 0.000 0.260 272 L C -0.027 176.824 176.870 -0.033 0.000 1.015 272 L CA -1.168 53.617 54.840 -0.091 0.000 0.821 272 L CB 1.219 43.249 42.059 -0.049 0.000 1.370 272 L HN 0.471 nan 8.230 nan 0.000 0.416 273 R N -0.724 119.827 120.500 0.085 0.000 2.888 273 R HA 0.463 4.801 4.340 -0.004 0.000 0.264 273 R C -1.634 174.849 176.300 0.306 0.000 1.045 273 R CA -0.745 55.491 56.100 0.228 0.000 0.962 273 R CB 1.742 32.154 30.300 0.187 0.000 1.210 273 R HN 0.691 nan 8.270 nan 0.000 0.479 274 W N 2.537 123.951 121.300 0.190 0.000 2.251 274 W HA 0.054 4.710 4.660 -0.006 0.000 0.327 274 W C -0.640 175.922 176.519 0.071 0.000 1.361 274 W CA 0.041 57.467 57.345 0.135 0.000 1.234 274 W CB 0.672 30.202 29.460 0.116 0.000 1.212 274 W HN 0.295 nan 8.180 nan 0.000 0.557 275 E N 8.078 128.116 120.200 -0.271 0.000 2.256 275 E HA 0.218 4.565 4.350 -0.004 0.000 0.243 275 E C -1.800 174.389 176.600 -0.684 0.000 0.925 275 E CA -1.541 54.615 56.400 -0.407 0.000 0.748 275 E CB 0.424 30.038 29.700 -0.143 0.000 1.206 275 E HN 0.382 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.560 63.100 -0.900 0.000 0.800 276 P CB 0.000 30.924 31.700 -1.294 0.000 0.726