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 3kww_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTAIFKAN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEARRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.761 174.900 -0.231 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 S N 0.990 116.518 115.700 -0.286 0.000 2.617 2 S HA 0.711 5.196 4.470 0.025 0.000 0.269 2 S C -0.748 173.550 174.600 -0.503 0.000 1.292 2 S CA -0.252 57.802 58.200 -0.243 0.000 1.010 2 S CB 0.640 63.765 63.200 -0.125 0.000 0.944 2 S HN 0.504 nan 8.310 nan 0.000 0.536 3 H N 0.086 119.171 119.070 0.025 0.000 2.961 3 H HA 0.593 5.165 4.556 0.026 0.000 0.371 3 H C -0.728 174.636 175.328 0.061 0.000 1.190 3 H CA -0.616 55.458 56.048 0.043 0.000 1.138 3 H CB 1.991 31.775 29.762 0.036 0.000 1.816 3 H HN 0.714 nan 8.280 nan 0.000 0.551 4 S N 1.290 117.124 115.700 0.224 0.000 2.564 4 S HA 0.635 5.120 4.470 0.025 0.000 0.274 4 S C -0.723 174.005 174.600 0.214 0.000 1.124 4 S CA -0.952 57.355 58.200 0.179 0.000 0.869 4 S CB 2.815 66.088 63.200 0.122 0.000 1.105 4 S HN 0.592 nan 8.310 nan 0.000 0.472 5 M N 2.140 121.865 119.600 0.208 0.000 2.393 5 M HA 0.668 5.163 4.480 0.025 0.000 0.316 5 M C -1.480 174.915 176.300 0.157 0.000 1.087 5 M CA -0.378 55.073 55.300 0.253 0.000 0.937 5 M CB 1.518 34.315 32.600 0.327 0.000 1.668 5 M HN 0.762 nan 8.290 nan 0.000 0.438 6 R N 3.433 123.972 120.500 0.066 0.000 2.604 6 R HA 0.412 4.767 4.340 0.025 0.000 0.281 6 R C -2.133 173.879 176.300 -0.480 0.000 1.020 6 R CA -0.562 55.390 56.100 -0.247 0.000 0.899 6 R CB 1.856 31.921 30.300 -0.391 0.000 1.205 6 R HN 0.726 nan 8.270 nan 0.000 0.450 7 Y N 1.621 121.516 120.300 -0.674 0.000 2.360 7 Y HA 0.486 5.051 4.550 0.024 0.000 0.337 7 Y C -0.135 175.296 175.900 -0.782 0.000 1.039 7 Y CA -0.488 57.260 58.100 -0.588 0.000 1.109 7 Y CB 1.435 39.483 38.460 -0.687 0.000 1.201 7 Y HN 0.361 nan 8.280 nan 0.000 0.458 8 F N 3.172 123.146 119.950 0.039 0.000 2.445 8 F HA 0.396 4.937 4.527 0.025 0.000 0.348 8 F C -1.128 174.780 175.800 0.180 0.000 1.125 8 F CA -1.172 56.854 58.000 0.043 0.000 0.983 8 F CB 0.709 39.730 39.000 0.034 0.000 1.198 8 F HN 0.294 nan 8.300 nan 0.000 0.436 9 Y N 1.339 121.694 120.300 0.091 0.000 2.328 9 Y HA 0.526 5.091 4.550 0.025 0.000 0.337 9 Y C 0.256 176.059 175.900 -0.162 0.000 1.008 9 Y CA -1.853 56.147 58.100 -0.166 0.000 1.129 9 Y CB 1.687 40.089 38.460 -0.096 0.000 1.185 9 Y HN 0.391 nan 8.280 nan 0.000 0.476 10 T N 2.830 117.281 114.554 -0.171 0.000 2.809 10 T HA 0.747 5.112 4.350 0.025 0.000 0.284 10 T C -0.488 174.126 174.700 -0.144 0.000 0.992 10 T CA -0.699 61.349 62.100 -0.087 0.000 0.957 10 T CB 1.152 69.989 68.868 -0.052 0.000 0.942 10 T HN 0.673 nan 8.240 nan 0.000 0.439 11 A N 4.234 127.072 122.820 0.031 0.000 2.318 11 A HA 0.835 5.170 4.320 0.025 0.000 0.317 11 A C -0.449 177.231 177.584 0.159 0.000 1.159 11 A CA -0.781 51.350 52.037 0.156 0.000 0.799 11 A CB 0.968 20.168 19.000 0.334 0.000 1.194 11 A HN 0.862 nan 8.150 nan 0.000 0.479 12 M N 3.789 123.464 119.600 0.125 0.000 2.142 12 M HA 0.398 4.893 4.480 0.025 0.000 0.299 12 M C -0.103 176.255 176.300 0.097 0.000 0.960 12 M CA -0.359 54.999 55.300 0.095 0.000 0.920 12 M CB 1.603 34.228 32.600 0.043 0.000 1.541 12 M HN 0.839 nan 8.290 nan 0.000 0.429 13 S N 5.143 120.910 115.700 0.111 0.000 2.603 13 S HA 0.654 5.139 4.470 0.025 0.000 0.268 13 S C -0.254 174.374 174.600 0.048 0.000 1.317 13 S CA -0.622 57.637 58.200 0.098 0.000 1.012 13 S CB 0.888 64.173 63.200 0.141 0.000 0.926 13 S HN 0.900 nan 8.310 nan 0.000 0.539 14 R N -0.716 119.808 120.500 0.040 0.000 2.994 14 R HA 0.327 4.682 4.340 0.025 0.000 0.219 14 R C -3.507 172.804 176.300 0.017 0.000 1.645 14 R CA -1.353 54.756 56.100 0.014 0.000 1.362 14 R CB -0.364 29.942 30.300 0.010 0.000 1.572 14 R HN 0.354 nan 8.270 nan 0.000 0.659 15 P HA 0.075 nan 4.420 nan 0.000 0.264 15 P C 0.952 178.260 177.300 0.013 0.000 1.193 15 P CA 1.532 64.646 63.100 0.023 0.000 0.763 15 P CB 0.993 32.709 31.700 0.028 0.000 0.810 16 G N 3.028 111.836 108.800 0.014 0.000 2.179 16 G HA2 -0.298 3.677 3.960 0.025 0.000 0.260 16 G HA3 -0.298 3.677 3.960 0.025 0.000 0.260 16 G C 0.578 175.482 174.900 0.007 0.000 0.977 16 G CA -0.238 44.867 45.100 0.009 0.000 0.641 16 G HN 0.582 nan 8.290 nan 0.000 0.533 17 R N 0.016 120.521 120.500 0.008 0.000 2.698 17 R HA 0.497 4.852 4.340 0.025 0.000 0.422 17 R C 0.969 177.275 176.300 0.011 0.000 1.073 17 R CA 0.329 56.432 56.100 0.006 0.000 1.054 17 R CB 0.613 30.914 30.300 0.001 0.000 1.373 17 R HN 1.497 nan 8.270 nan 0.000 0.593 18 G N 1.062 109.871 108.800 0.015 0.000 2.728 18 G HA2 -0.210 3.765 3.960 0.025 0.000 0.294 18 G HA3 -0.210 3.765 3.960 0.025 0.000 0.294 18 G C -0.660 174.258 174.900 0.029 0.000 1.342 18 G CA -0.912 44.200 45.100 0.019 0.000 0.866 18 G HN 0.145 nan 8.290 nan 0.000 0.534 19 E N 0.825 121.046 120.200 0.035 0.000 2.390 19 E HA 0.349 4.714 4.350 0.025 0.000 0.261 19 E C -1.923 174.714 176.600 0.063 0.000 1.076 19 E CA -1.194 55.235 56.400 0.048 0.000 0.905 19 E CB 0.163 29.892 29.700 0.049 0.000 0.984 19 E HN 0.264 nan 8.360 nan 0.000 0.427 20 P HA -0.025 nan 4.420 nan 0.000 0.262 20 P C -0.099 177.275 177.300 0.123 0.000 1.182 20 P CA 0.419 63.582 63.100 0.106 0.000 0.761 20 P CB 0.368 32.151 31.700 0.138 0.000 0.795 21 R N 3.506 124.069 120.500 0.104 0.000 2.438 21 R HA 0.320 4.675 4.340 0.025 0.000 0.287 21 R C -0.999 175.400 176.300 0.165 0.000 1.077 21 R CA -0.281 55.882 56.100 0.104 0.000 1.034 21 R CB 0.034 30.359 30.300 0.040 0.000 0.993 21 R HN 0.370 nan 8.270 nan 0.000 0.459 22 F N 6.083 126.054 119.950 0.036 0.000 2.467 22 F HA 0.497 5.038 4.527 0.024 0.000 0.336 22 F C -1.128 174.685 175.800 0.022 0.000 1.123 22 F CA -0.785 57.224 58.000 0.015 0.000 0.964 22 F CB 0.951 39.971 39.000 0.034 0.000 1.136 22 F HN 0.347 nan 8.300 nan 0.000 0.447 23 I N 5.763 125.936 120.570 -0.660 0.000 2.436 23 I HA 0.652 4.837 4.170 0.025 0.000 0.289 23 I C -0.728 174.907 176.117 -0.803 0.000 1.010 23 I CA -0.854 60.135 61.300 -0.519 0.000 1.098 23 I CB 1.874 39.718 38.000 -0.260 0.000 1.266 23 I HN 0.759 nan 8.210 nan 0.000 0.434 24 A N 6.418 128.869 122.820 -0.615 0.000 2.355 24 A HA 0.874 5.209 4.320 0.025 0.000 0.317 24 A C -0.754 176.693 177.584 -0.229 0.000 1.094 24 A CA -0.562 51.194 52.037 -0.469 0.000 0.764 24 A CB 1.554 20.001 19.000 -0.922 0.000 1.230 24 A HN 0.575 nan 8.150 nan 0.000 0.448 25 V N -0.238 119.684 119.914 0.013 0.000 2.876 25 V HA 0.981 5.116 4.120 0.025 0.000 0.312 25 V C 0.087 176.219 176.094 0.063 0.000 1.085 25 V CA -0.157 62.148 62.300 0.009 0.000 0.945 25 V CB 1.507 33.367 31.823 0.062 0.000 1.017 25 V HN 1.418 nan 8.190 nan 0.000 0.428 26 G N 2.053 110.672 108.800 -0.300 0.000 2.461 26 G HA2 0.691 4.666 3.960 0.025 0.000 0.323 26 G HA3 0.691 4.666 3.960 0.025 0.000 0.323 26 G C -1.919 172.714 174.900 -0.446 0.000 1.229 26 G CA -0.614 44.064 45.100 -0.703 0.000 0.941 26 G HN 0.660 nan 8.290 nan 0.000 0.477 27 Y N 0.499 120.819 120.300 0.033 0.000 2.485 27 Y HA 0.525 5.091 4.550 0.027 0.000 0.345 27 Y C -0.011 176.201 175.900 0.520 0.000 0.998 27 Y CA -0.772 57.556 58.100 0.379 0.000 1.059 27 Y CB 2.857 41.530 38.460 0.355 0.000 1.234 27 Y HN 0.350 nan 8.280 nan 0.000 0.461 28 V N 4.446 124.769 119.914 0.683 0.000 2.384 28 V HA 0.251 4.386 4.120 0.025 0.000 0.287 28 V C -0.161 176.214 176.094 0.467 0.000 1.020 28 V CA -0.757 61.817 62.300 0.457 0.000 0.850 28 V CB 0.802 32.785 31.823 0.268 0.000 0.987 28 V HN 0.976 nan 8.190 nan 0.000 0.436 29 D N 3.510 124.137 120.400 0.379 0.000 3.740 29 D HA -0.251 4.404 4.640 0.025 0.000 0.147 29 D C 0.512 177.035 176.300 0.372 0.000 0.885 29 D CA 1.878 56.066 54.000 0.314 0.000 1.051 29 D CB -0.283 40.710 40.800 0.322 0.000 0.480 29 D HN 0.697 nan 8.370 nan 0.000 0.469 30 D N 0.750 121.389 120.400 0.398 0.000 2.358 30 D HA 0.140 4.795 4.640 0.025 0.000 0.224 30 D C -0.274 176.496 176.300 0.784 0.000 1.123 30 D CA 0.424 54.715 54.000 0.485 0.000 0.833 30 D CB 0.164 41.084 40.800 0.201 0.000 0.946 30 D HN 0.074 nan 8.370 nan 0.000 0.505 31 T N 0.899 115.894 114.554 0.734 0.000 2.772 31 T HA 0.172 4.537 4.350 0.025 0.000 0.288 31 T C 0.076 174.957 174.700 0.301 0.000 0.994 31 T CA -0.568 61.854 62.100 0.536 0.000 0.951 31 T CB 2.334 71.519 68.868 0.528 0.000 0.933 31 T HN -0.054 nan 8.240 nan 0.000 0.447 32 Q N 2.436 122.126 119.800 -0.185 0.000 2.332 32 Q HA 0.284 4.639 4.340 0.025 0.000 0.263 32 Q C -0.198 175.694 176.000 -0.180 0.000 0.979 32 Q CA -0.061 55.351 55.803 -0.651 0.000 0.885 32 Q CB 0.349 28.596 28.738 -0.817 0.000 1.218 32 Q HN 0.847 nan 8.270 nan 0.000 0.405 33 F N 1.877 121.636 119.950 -0.318 0.000 2.880 33 F HA 0.486 5.027 4.527 0.023 0.000 0.346 33 F C -0.716 174.971 175.800 -0.188 0.000 1.054 33 F CA -0.457 57.318 58.000 -0.375 0.000 1.151 33 F CB 0.673 39.309 39.000 -0.605 0.000 1.066 33 F HN 0.241 nan 8.300 nan 0.000 0.566 34 V N 2.086 121.634 119.914 -0.610 0.000 3.048 34 V HA 0.689 4.824 4.120 0.025 0.000 0.303 34 V C -1.450 174.518 176.094 -0.209 0.000 1.214 34 V CA -0.836 61.290 62.300 -0.290 0.000 0.984 34 V CB 2.557 34.226 31.823 -0.256 0.000 1.054 34 V HN 0.519 nan 8.190 nan 0.000 0.430 35 R N 3.982 124.451 120.500 -0.052 0.000 2.774 35 R HA 0.808 5.163 4.340 0.025 0.000 0.272 35 R C -2.156 174.162 176.300 0.030 0.000 1.000 35 R CA -0.654 55.403 56.100 -0.071 0.000 0.906 35 R CB 2.188 32.429 30.300 -0.099 0.000 1.227 35 R HN 0.613 nan 8.270 nan 0.000 0.468 36 F N 1.306 121.112 119.950 -0.240 0.000 2.596 36 F HA 0.448 4.989 4.527 0.023 0.000 0.311 36 F C -1.894 173.802 175.800 -0.173 0.000 1.116 36 F CA -0.613 57.283 58.000 -0.173 0.000 0.957 36 F CB 2.506 41.355 39.000 -0.252 0.000 1.250 36 F HN 0.741 nan 8.300 nan 0.000 0.444 37 D N 2.527 122.483 120.400 -0.740 0.000 2.686 37 D HA 0.199 4.854 4.640 0.025 0.000 0.249 37 D C 0.369 176.291 176.300 -0.631 0.000 1.260 37 D CA 0.015 53.730 54.000 -0.476 0.000 0.910 37 D CB 2.081 42.712 40.800 -0.282 0.000 1.323 37 D HN 0.509 nan 8.370 nan 0.000 0.561 38 S N 2.383 117.921 115.700 -0.269 0.000 2.469 38 S HA -0.141 4.344 4.470 0.025 0.000 0.238 38 S C 1.004 175.548 174.600 -0.093 0.000 0.998 38 S CA 0.758 58.906 58.200 -0.088 0.000 0.957 38 S CB 0.089 63.423 63.200 0.223 0.000 0.764 38 S HN 0.385 nan 8.310 nan 0.000 0.514 39 D N 2.123 122.459 120.400 -0.106 0.000 2.347 39 D HA 0.368 5.023 4.640 0.025 0.000 0.213 39 D C 0.945 177.184 176.300 -0.103 0.000 0.985 39 D CA 0.585 54.538 54.000 -0.078 0.000 0.879 39 D CB -0.234 40.530 40.800 -0.059 0.000 0.919 39 D HN 0.607 nan 8.370 nan 0.000 0.526 40 A N 0.524 123.247 122.820 -0.161 0.000 2.507 40 A HA 0.341 4.676 4.320 0.025 0.000 0.235 40 A C 1.737 179.258 177.584 -0.105 0.000 1.070 40 A CA 0.500 52.450 52.037 -0.146 0.000 0.768 40 A CB 0.368 19.247 19.000 -0.201 0.000 1.011 40 A HN 0.164 nan 8.150 nan 0.000 0.502 41 A N 1.591 124.363 122.820 -0.079 0.000 1.917 41 A HA 0.039 4.375 4.320 0.025 0.000 0.219 41 A C 1.282 178.837 177.584 -0.048 0.000 1.182 41 A CA 2.089 54.093 52.037 -0.055 0.000 0.633 41 A CB -0.345 18.627 19.000 -0.047 0.000 0.819 41 A HN 0.918 nan 8.150 nan 0.000 0.448 42 S N 0.649 116.314 115.700 -0.057 0.000 2.653 42 S HA 0.475 4.960 4.470 0.025 0.000 0.272 42 S C -2.970 171.591 174.600 -0.065 0.000 1.221 42 S CA -1.015 57.161 58.200 -0.040 0.000 1.149 42 S CB 1.397 64.583 63.200 -0.024 0.000 1.029 42 S HN 0.124 nan 8.310 nan 0.000 0.481 43 P HA 0.210 nan 4.420 nan 0.000 0.266 43 P C -0.323 176.977 177.300 -0.001 0.000 1.215 43 P CA -0.114 62.860 63.100 -0.210 0.000 0.763 43 P CB 0.332 31.898 31.700 -0.223 0.000 0.806 44 R N 1.045 121.536 120.500 -0.014 0.000 2.692 44 R HA 0.433 4.788 4.340 0.025 0.000 0.269 44 R C -1.351 175.155 176.300 0.342 0.000 1.030 44 R CA -0.598 55.659 56.100 0.262 0.000 0.882 44 R CB -0.151 30.238 30.300 0.149 0.000 1.250 44 R HN 0.168 nan 8.270 nan 0.000 0.465 45 T N 1.857 116.732 114.554 0.535 0.000 2.870 45 T HA 0.224 4.590 4.350 0.025 0.000 0.300 45 T C -0.324 174.585 174.700 0.348 0.000 0.989 45 T CA 0.019 62.457 62.100 0.563 0.000 1.139 45 T CB 0.483 69.764 68.868 0.689 0.000 0.920 45 T HN 0.390 nan 8.240 nan 0.000 0.537 46 E N 3.264 123.602 120.200 0.230 0.000 2.266 46 E HA 0.343 4.708 4.350 0.025 0.000 0.268 46 E C -2.541 174.072 176.600 0.020 0.000 0.879 46 E CA -2.476 53.908 56.400 -0.025 0.000 0.762 46 E CB 2.043 31.701 29.700 -0.070 0.000 1.199 46 E HN 0.346 nan 8.360 nan 0.000 0.422 47 P HA 0.147 nan 4.420 nan 0.000 0.275 47 P C -0.229 177.030 177.300 -0.069 0.000 1.227 47 P CA -0.283 62.822 63.100 0.009 0.000 0.781 47 P CB 0.959 32.593 31.700 -0.110 0.000 0.906 48 R N 0.603 121.048 120.500 -0.091 0.000 2.541 48 R HA 0.486 4.841 4.340 0.025 0.000 0.332 48 R C -0.004 176.180 176.300 -0.192 0.000 0.951 48 R CA -0.237 55.777 56.100 -0.144 0.000 1.136 48 R CB 0.700 30.902 30.300 -0.164 0.000 1.449 48 R HN 0.554 nan 8.270 nan 0.000 0.531 49 A N 0.972 123.616 122.820 -0.293 0.000 2.449 49 A HA 0.631 4.966 4.320 0.025 0.000 0.302 49 A C -2.272 175.020 177.584 -0.486 0.000 1.048 49 A CA -1.267 50.487 52.037 -0.472 0.000 0.708 49 A CB 1.988 20.456 19.000 -0.888 0.000 1.274 49 A HN -0.195 nan 8.150 nan 0.000 0.410 50 P HA -0.128 nan 4.420 nan 0.000 0.217 50 P C 1.357 178.614 177.300 -0.072 0.000 1.150 50 P CA 1.474 64.497 63.100 -0.128 0.000 0.832 50 P CB -0.059 31.632 31.700 -0.015 0.000 0.787 51 W N -1.214 120.108 121.300 0.037 0.000 2.611 51 W HA 0.075 4.750 4.660 0.024 0.000 0.251 51 W C 1.116 177.659 176.519 0.040 0.000 1.265 51 W CA -0.040 57.322 57.345 0.027 0.000 1.295 51 W CB -1.231 28.229 29.460 -0.001 0.000 1.129 51 W HN -0.073 nan 8.180 nan 0.000 0.630 52 I N 1.570 122.035 120.570 -0.175 0.000 3.427 52 I HA -0.040 4.145 4.170 0.025 0.000 0.288 52 I C 2.175 178.436 176.117 0.240 0.000 1.249 52 I CA 0.894 62.187 61.300 -0.012 0.000 1.421 52 I CB -0.241 37.670 38.000 -0.148 0.000 1.086 52 I HN -0.143 nan 8.210 nan 0.000 0.448 53 E N 0.310 120.616 120.200 0.176 0.000 2.209 53 E HA -0.293 4.072 4.350 0.025 0.000 0.196 53 E C 1.887 178.639 176.600 0.253 0.000 0.993 53 E CA 1.298 57.826 56.400 0.213 0.000 0.819 53 E CB -0.151 29.589 29.700 0.066 0.000 0.745 53 E HN 0.693 nan 8.360 nan 0.000 0.477 54 Q N 0.999 120.919 119.800 0.202 0.000 2.369 54 Q HA -0.056 4.299 4.340 0.025 0.000 0.206 54 Q C 0.118 176.232 176.000 0.189 0.000 0.963 54 Q CA 0.533 56.439 55.803 0.172 0.000 0.894 54 Q CB 0.030 28.849 28.738 0.134 0.000 0.965 54 Q HN 0.034 nan 8.270 nan 0.000 0.475 55 E N 1.961 122.274 120.200 0.187 0.000 2.414 55 E HA 0.116 4.481 4.350 0.025 0.000 0.263 55 E C 0.305 177.081 176.600 0.292 0.000 1.000 55 E CA 0.663 57.091 56.400 0.047 0.000 0.914 55 E CB 0.568 29.902 29.700 -0.611 0.000 0.948 55 E HN 0.383 nan 8.360 nan 0.000 0.444 56 G N 3.123 112.060 108.800 0.228 0.000 2.651 56 G HA2 0.118 4.093 3.960 0.025 0.000 0.260 56 G HA3 0.118 4.093 3.960 0.025 0.000 0.260 56 G C -1.366 173.789 174.900 0.425 0.000 1.216 56 G CA -0.823 44.453 45.100 0.293 0.000 0.913 56 G HN 0.334 nan 8.290 nan 0.000 0.535 57 P HA -0.090 nan 4.420 nan 0.000 0.220 57 P C 1.210 178.687 177.300 0.295 0.000 1.148 57 P CA 1.142 64.466 63.100 0.372 0.000 0.803 57 P CB 0.286 32.121 31.700 0.225 0.000 0.782 58 E N -1.061 119.269 120.200 0.218 0.000 2.150 58 E HA -0.206 4.159 4.350 0.025 0.000 0.193 58 E C 2.030 178.700 176.600 0.116 0.000 0.985 58 E CA 0.514 57.003 56.400 0.149 0.000 0.814 58 E CB -0.469 29.309 29.700 0.130 0.000 0.752 58 E HN 0.145 nan 8.360 nan 0.000 0.466 59 Y N -0.462 119.826 120.300 -0.019 0.000 2.114 59 Y HA -0.244 4.320 4.550 0.023 0.000 0.284 59 Y C 1.536 177.283 175.900 -0.256 0.000 1.143 59 Y CA 2.126 60.095 58.100 -0.218 0.000 1.135 59 Y CB -0.469 37.773 38.460 -0.363 0.000 0.980 59 Y HN 0.113 nan 8.280 nan 0.000 0.499 60 W N 0.740 122.155 121.300 0.193 0.000 2.388 60 W HA -0.135 4.535 4.660 0.018 0.000 0.294 60 W C 2.053 178.578 176.519 0.010 0.000 1.212 60 W CA 0.991 58.400 57.345 0.107 0.000 1.271 60 W CB -0.286 29.285 29.460 0.186 0.000 1.126 60 W HN 0.070 nan 8.180 nan 0.000 0.535 61 D N -0.182 120.338 120.400 0.200 0.000 2.149 61 D HA -0.125 4.530 4.640 0.025 0.000 0.201 61 D C 2.000 178.279 176.300 -0.035 0.000 0.972 61 D CA 1.086 55.142 54.000 0.093 0.000 0.835 61 D CB -0.431 40.424 40.800 0.091 0.000 0.966 61 D HN 0.020 nan 8.370 nan 0.000 0.476 62 R N 1.224 121.656 120.500 -0.114 0.000 2.073 62 R HA -0.029 4.327 4.340 0.025 0.000 0.234 62 R C 1.809 177.893 176.300 -0.359 0.000 1.134 62 R CA 1.297 57.263 56.100 -0.224 0.000 0.952 62 R CB -0.406 29.741 30.300 -0.254 0.000 0.850 62 R HN 0.127 nan 8.270 nan 0.000 0.433 63 N N -0.870 117.561 118.700 -0.449 0.000 2.069 63 N HA -0.154 4.601 4.740 0.025 0.000 0.191 63 N C 1.456 176.671 175.510 -0.492 0.000 1.031 63 N CA 2.121 54.819 53.050 -0.588 0.000 0.852 63 N CB -0.209 38.046 38.487 -0.387 0.000 1.018 63 N HN 0.321 nan 8.380 nan 0.000 0.423 64 T N 1.270 115.751 114.554 -0.122 0.000 2.746 64 T HA -0.082 4.283 4.350 0.025 0.000 0.267 64 T C 2.054 176.662 174.700 -0.154 0.000 1.039 64 T CA 1.275 63.378 62.100 0.005 0.000 1.142 64 T CB -0.291 68.680 68.868 0.173 0.000 0.866 64 T HN 0.336 nan 8.240 nan 0.000 0.444 65 A N 1.071 123.791 122.820 -0.167 0.000 1.883 65 A HA -0.058 4.277 4.320 0.025 0.000 0.217 65 A C 2.274 179.691 177.584 -0.279 0.000 1.186 65 A CA 1.352 53.284 52.037 -0.176 0.000 0.624 65 A CB -0.840 18.075 19.000 -0.141 0.000 0.822 65 A HN 0.509 nan 8.150 nan 0.000 0.444 66 I N -1.546 118.774 120.570 -0.417 0.000 2.127 66 I HA -0.273 3.913 4.170 0.025 0.000 0.241 66 I C 2.228 178.036 176.117 -0.515 0.000 1.075 66 I CA 1.535 62.529 61.300 -0.510 0.000 1.334 66 I CB -0.394 37.182 38.000 -0.707 0.000 1.040 66 I HN 0.315 nan 8.210 nan 0.000 0.405 67 F N 0.916 120.564 119.950 -0.504 0.000 2.234 67 F HA -0.112 4.430 4.527 0.025 0.000 0.299 67 F C 2.399 177.655 175.800 -0.906 0.000 1.087 67 F CA 1.043 58.557 58.000 -0.810 0.000 1.340 67 F CB -0.890 37.373 39.000 -1.228 0.000 1.031 67 F HN -0.069 nan 8.300 nan 0.000 0.500 68 K N 0.073 120.185 120.400 -0.480 0.000 2.057 68 K HA -0.070 4.265 4.320 0.025 0.000 0.206 68 K C 2.339 178.821 176.600 -0.198 0.000 1.050 68 K CA 1.174 57.340 56.287 -0.203 0.000 0.935 68 K CB -0.434 32.039 32.500 -0.045 0.000 0.715 68 K HN 0.200 nan 8.250 nan 0.000 0.439 69 A N 1.780 124.469 122.820 -0.219 0.000 1.930 69 A HA -0.156 4.179 4.320 0.025 0.000 0.217 69 A C 1.831 179.284 177.584 -0.219 0.000 1.175 69 A CA 1.345 53.273 52.037 -0.181 0.000 0.627 69 A CB -0.421 18.480 19.000 -0.165 0.000 0.815 69 A HN 0.252 nan 8.150 nan 0.000 0.443 70 N N -0.320 118.181 118.700 -0.332 0.000 2.166 70 N HA -0.118 4.638 4.740 0.025 0.000 0.186 70 N C 1.715 176.883 175.510 -0.570 0.000 1.019 70 N CA 1.828 54.645 53.050 -0.388 0.000 0.856 70 N CB -0.421 37.760 38.487 -0.510 0.000 0.993 70 N HN 0.466 nan 8.380 nan 0.000 0.426 71 T N 2.093 116.163 114.554 -0.806 0.000 2.653 71 T HA -0.161 4.204 4.350 0.025 0.000 0.268 71 T C 1.882 176.512 174.700 -0.117 0.000 1.035 71 T CA 1.224 63.049 62.100 -0.458 0.000 1.154 71 T CB -0.139 68.661 68.868 -0.113 0.000 0.862 71 T HN 0.268 nan 8.240 nan 0.000 0.441 72 Q N 0.541 120.280 119.800 -0.101 0.000 2.046 72 Q HA -0.046 4.309 4.340 0.025 0.000 0.200 72 Q C 2.680 178.662 176.000 -0.030 0.000 0.975 72 Q CA 1.495 57.274 55.803 -0.040 0.000 0.836 72 Q CB -1.137 27.573 28.738 -0.047 0.000 0.896 72 Q HN 0.505 nan 8.270 nan 0.000 0.428 73 T N 0.581 115.100 114.554 -0.058 0.000 2.821 73 T HA -0.126 4.239 4.350 0.025 0.000 0.267 73 T C 1.686 176.335 174.700 -0.085 0.000 1.046 73 T CA 1.056 63.110 62.100 -0.076 0.000 1.139 73 T CB -0.386 68.416 68.868 -0.110 0.000 0.871 73 T HN 0.246 nan 8.240 nan 0.000 0.454 74 Y N 1.563 121.837 120.300 -0.044 0.000 2.274 74 Y HA -0.052 4.513 4.550 0.025 0.000 0.290 74 Y C 2.612 178.544 175.900 0.053 0.000 1.145 74 Y CA 0.910 59.040 58.100 0.051 0.000 1.203 74 Y CB -0.164 38.382 38.460 0.143 0.000 0.984 74 Y HN 0.092 nan 8.280 nan 0.000 0.533 75 R N -0.181 120.408 120.500 0.149 0.000 2.075 75 R HA -0.189 4.166 4.340 0.025 0.000 0.232 75 R C 2.183 178.501 176.300 0.030 0.000 1.126 75 R CA 1.608 57.765 56.100 0.095 0.000 0.963 75 R CB -0.360 29.983 30.300 0.072 0.000 0.858 75 R HN 0.416 nan 8.270 nan 0.000 0.435 76 E N 0.649 120.845 120.200 -0.008 0.000 2.077 76 E HA -0.165 4.200 4.350 0.025 0.000 0.193 76 E C 1.730 178.275 176.600 -0.092 0.000 0.989 76 E CA 1.508 57.879 56.400 -0.048 0.000 0.800 76 E CB 0.121 29.790 29.700 -0.052 0.000 0.746 76 E HN 0.174 nan 8.360 nan 0.000 0.452 77 S N 0.712 116.349 115.700 -0.105 0.000 2.368 77 S HA -0.141 4.344 4.470 0.025 0.000 0.225 77 S C 1.964 176.455 174.600 -0.182 0.000 1.030 77 S CA 0.919 59.021 58.200 -0.164 0.000 0.999 77 S CB -0.212 62.864 63.200 -0.207 0.000 0.844 77 S HN 0.258 nan 8.310 nan 0.000 0.459 78 L N 0.930 122.118 121.223 -0.058 0.000 2.093 78 L HA -0.081 4.274 4.340 0.025 0.000 0.208 78 L C 2.722 179.537 176.870 -0.092 0.000 1.085 78 L CA 1.175 56.002 54.840 -0.021 0.000 0.755 78 L CB -0.341 41.788 42.059 0.117 0.000 0.904 78 L HN 0.213 nan 8.230 nan 0.000 0.435 79 R N -0.116 120.331 120.500 -0.089 0.000 2.081 79 R HA -0.153 4.203 4.340 0.025 0.000 0.235 79 R C 2.017 178.176 176.300 -0.234 0.000 1.131 79 R CA 1.815 57.849 56.100 -0.110 0.000 0.960 79 R CB -0.579 29.676 30.300 -0.074 0.000 0.856 79 R HN 0.544 nan 8.270 nan 0.000 0.436 80 N N 0.338 118.832 118.700 -0.344 0.000 2.084 80 N HA -0.167 4.588 4.740 0.025 0.000 0.190 80 N C 1.624 176.479 175.510 -1.092 0.000 1.030 80 N CA 0.830 53.490 53.050 -0.650 0.000 0.849 80 N CB -0.082 38.041 38.487 -0.607 0.000 1.012 80 N HN 0.000 nan 8.380 nan 0.000 0.423 81 L N 1.282 121.997 121.223 -0.847 0.000 2.093 81 L HA -0.072 4.283 4.340 0.025 0.000 0.208 81 L C 2.379 179.023 176.870 -0.377 0.000 1.085 81 L CA 1.244 55.624 54.840 -0.767 0.000 0.755 81 L CB -0.527 40.925 42.059 -1.012 0.000 0.904 81 L HN 0.115 nan 8.230 nan 0.000 0.435 82 R N -0.486 119.850 120.500 -0.274 0.000 2.091 82 R HA -0.174 4.182 4.340 0.025 0.000 0.238 82 R C 2.202 178.465 176.300 -0.062 0.000 1.136 82 R CA 1.567 57.601 56.100 -0.110 0.000 0.959 82 R CB -0.650 29.611 30.300 -0.064 0.000 0.856 82 R HN 0.452 nan 8.270 nan 0.000 0.437 83 G N -0.224 108.487 108.800 -0.149 0.000 2.421 83 G HA2 -0.263 3.712 3.960 0.025 0.000 0.216 83 G HA3 -0.263 3.712 3.960 0.025 0.000 0.216 83 G C 0.970 175.877 174.900 0.012 0.000 1.171 83 G CA 0.681 45.734 45.100 -0.078 0.000 0.775 83 G HN 0.319 nan 8.290 nan 0.000 0.543 84 Y N -0.305 119.900 120.300 -0.158 0.000 2.256 84 Y HA -0.053 4.512 4.550 0.025 0.000 0.288 84 Y C 1.904 177.592 175.900 -0.354 0.000 1.155 84 Y CA 0.067 57.990 58.100 -0.296 0.000 1.203 84 Y CB -0.744 37.444 38.460 -0.452 0.000 0.980 84 Y HN 0.329 nan 8.280 nan 0.000 0.530 85 Y N -0.118 120.245 120.300 0.105 0.000 2.507 85 Y HA 0.183 4.748 4.550 0.025 0.000 0.254 85 Y C 0.392 176.326 175.900 0.057 0.000 1.171 85 Y CA -0.754 57.398 58.100 0.086 0.000 1.238 85 Y CB -0.429 38.096 38.460 0.109 0.000 1.148 85 Y HN 0.108 nan 8.280 nan 0.000 0.525 86 N N 0.941 119.726 118.700 0.142 0.000 2.721 86 N HA -0.240 4.515 4.740 0.025 0.000 0.249 86 N C -0.536 175.036 175.510 0.102 0.000 1.072 86 N CA 0.728 53.835 53.050 0.096 0.000 0.710 86 N CB -1.295 37.241 38.487 0.082 0.000 0.993 86 N HN 0.541 nan 8.380 nan 0.000 0.547 87 Q N 0.115 119.979 119.800 0.107 0.000 2.260 87 Q HA 0.386 4.741 4.340 0.025 0.000 0.242 87 Q C 0.413 176.471 176.000 0.096 0.000 0.932 87 Q CA -0.314 55.553 55.803 0.106 0.000 0.891 87 Q CB 1.263 30.046 28.738 0.075 0.000 1.222 87 Q HN 0.247 nan 8.270 nan 0.000 0.453 88 S N 0.690 116.457 115.700 0.113 0.000 2.579 88 S HA -0.026 4.459 4.470 0.025 0.000 0.275 88 S C 0.590 175.257 174.600 0.111 0.000 1.345 88 S CA -0.144 58.112 58.200 0.093 0.000 1.031 88 S CB 0.568 63.816 63.200 0.079 0.000 0.892 88 S HN 0.633 nan 8.310 nan 0.000 0.529 89 E N 2.254 122.500 120.200 0.077 0.000 2.516 89 E HA 0.012 4.377 4.350 0.025 0.000 0.199 89 E C 1.512 178.154 176.600 0.070 0.000 1.069 89 E CA 0.482 56.927 56.400 0.074 0.000 0.876 89 E CB -0.067 29.662 29.700 0.047 0.000 0.843 89 E HN 0.695 nan 8.360 nan 0.000 0.530 90 A N 0.771 123.630 122.820 0.066 0.000 2.095 90 A HA 0.190 4.525 4.320 0.025 0.000 0.212 90 A C 1.339 178.934 177.584 0.019 0.000 1.162 90 A CA 0.470 52.530 52.037 0.038 0.000 0.753 90 A CB 0.201 19.218 19.000 0.028 0.000 0.840 90 A HN 0.211 nan 8.150 nan 0.000 0.468 91 G N -0.209 108.612 108.800 0.035 0.000 2.448 91 G HA2 0.457 4.432 3.960 0.025 0.000 0.285 91 G HA3 0.457 4.432 3.960 0.025 0.000 0.285 91 G C -0.320 174.465 174.900 -0.192 0.000 1.176 91 G CA -0.103 44.937 45.100 -0.100 0.000 0.852 91 G HN 0.165 nan 8.290 nan 0.000 0.530 92 S N 0.291 115.802 115.700 -0.314 0.000 2.525 92 S HA 0.512 4.997 4.470 0.025 0.000 0.278 92 S C -0.579 173.699 174.600 -0.536 0.000 1.234 92 S CA -0.328 57.718 58.200 -0.257 0.000 1.058 92 S CB 0.877 63.991 63.200 -0.145 0.000 0.983 92 S HN 0.676 nan 8.310 nan 0.000 0.495 93 H N 0.278 119.347 119.070 -0.001 0.000 2.946 93 H HA 0.640 5.211 4.556 0.025 0.000 0.365 93 H C -0.830 174.505 175.328 0.011 0.000 1.197 93 H CA -0.717 55.301 56.048 -0.050 0.000 1.131 93 H CB 1.258 31.031 29.762 0.019 0.000 1.849 93 H HN 0.418 nan 8.280 nan 0.000 0.555 94 I N 2.307 122.931 120.570 0.091 0.000 2.499 94 I HA 0.302 4.487 4.170 0.025 0.000 0.288 94 I C -0.799 175.454 176.117 0.227 0.000 1.048 94 I CA -0.422 60.952 61.300 0.123 0.000 1.062 94 I CB 1.750 39.774 38.000 0.041 0.000 1.238 94 I HN 0.286 nan 8.210 nan 0.000 0.426 95 I N 5.985 126.741 120.570 0.311 0.000 2.359 95 I HA 0.349 4.534 4.170 0.025 0.000 0.294 95 I C -0.341 175.956 176.117 0.300 0.000 0.987 95 I CA -0.415 61.102 61.300 0.361 0.000 1.225 95 I CB 1.398 39.665 38.000 0.445 0.000 1.366 95 I HN 0.519 nan 8.210 nan 0.000 0.466 96 Q N 5.681 125.655 119.800 0.290 0.000 2.342 96 Q HA 0.634 4.990 4.340 0.025 0.000 0.267 96 Q C -0.781 175.420 176.000 0.334 0.000 1.038 96 Q CA -0.904 55.056 55.803 0.263 0.000 0.832 96 Q CB 3.119 31.980 28.738 0.205 0.000 1.323 96 Q HN 0.464 nan 8.270 nan 0.000 0.448 97 R N 2.366 123.061 120.500 0.324 0.000 2.575 97 R HA 0.520 4.875 4.340 0.025 0.000 0.293 97 R C -1.554 174.847 176.300 0.168 0.000 0.983 97 R CA -0.558 55.733 56.100 0.317 0.000 0.887 97 R CB 1.420 31.977 30.300 0.428 0.000 1.184 97 R HN 0.608 nan 8.270 nan 0.000 0.445 98 M N 6.027 125.713 119.600 0.144 0.000 2.321 98 M HA 0.373 4.868 4.480 0.025 0.000 0.315 98 M C -2.050 174.274 176.300 0.040 0.000 1.052 98 M CA -0.560 54.691 55.300 -0.081 0.000 0.936 98 M CB 1.448 34.031 32.600 -0.029 0.000 1.639 98 M HN 0.766 nan 8.290 nan 0.000 0.433 99 Y N 1.991 122.198 120.300 -0.154 0.000 2.638 99 Y HA 0.907 5.471 4.550 0.024 0.000 0.335 99 Y C -0.602 175.350 175.900 0.088 0.000 1.155 99 Y CA -0.250 57.863 58.100 0.022 0.000 1.046 99 Y CB 1.189 39.677 38.460 0.047 0.000 1.303 99 Y HN 1.030 nan 8.280 nan 0.000 0.460 100 G N -0.444 108.590 108.800 0.390 0.000 2.343 100 G HA2 0.416 4.391 3.960 0.025 0.000 0.289 100 G HA3 0.416 4.391 3.960 0.025 0.000 0.289 100 G C -1.696 173.396 174.900 0.320 0.000 1.295 100 G CA -0.492 44.812 45.100 0.340 0.000 0.869 100 G HN 1.557 nan 8.290 nan 0.000 0.522 101 c N -0.533 118.215 118.600 0.246 0.000 2.634 101 c HA 0.883 5.469 4.570 0.025 0.000 0.313 101 c C -1.074 173.129 174.090 0.189 0.000 1.198 101 c CA -1.327 55.116 56.329 0.189 0.000 1.605 101 c CB 1.551 44.115 42.510 0.091 0.000 2.196 101 c HN 0.691 nan 8.230 nan 0.000 0.486 102 D N 1.891 122.396 120.400 0.175 0.000 2.192 102 D HA 0.693 5.348 4.640 0.025 0.000 0.246 102 D C -0.437 175.918 176.300 0.091 0.000 1.042 102 D CA -0.057 54.029 54.000 0.143 0.000 0.847 102 D CB 1.755 42.655 40.800 0.167 0.000 1.186 102 D HN 0.597 nan 8.370 nan 0.000 0.461 103 L N 0.746 122.023 121.223 0.091 0.000 2.334 103 L HA 0.648 5.003 4.340 0.025 0.000 0.273 103 L C 1.173 178.074 176.870 0.052 0.000 1.013 103 L CA -1.039 53.842 54.840 0.068 0.000 0.816 103 L CB 1.833 43.942 42.059 0.084 0.000 1.278 103 L HN 0.321 nan 8.230 nan 0.000 0.431 104 G N 0.726 109.544 108.800 0.031 0.000 2.535 104 G HA2 0.352 4.327 3.960 0.025 0.000 0.282 104 G HA3 0.352 4.327 3.960 0.025 0.000 0.282 104 G C -2.031 172.883 174.900 0.022 0.000 1.350 104 G CA -0.913 44.194 45.100 0.013 0.000 1.039 104 G HN 0.516 nan 8.290 nan 0.000 0.509 105 P HA 0.098 nan 4.420 nan 0.000 0.269 105 P C -0.144 177.170 177.300 0.023 0.000 1.461 105 P CA 0.394 63.505 63.100 0.017 0.000 0.809 105 P CB 0.239 31.937 31.700 -0.004 0.000 1.503 106 D N -0.270 120.142 120.400 0.021 0.000 2.414 106 D HA 0.055 4.710 4.640 0.025 0.000 0.237 106 D C 1.258 177.562 176.300 0.007 0.000 0.975 106 D CA 0.559 54.565 54.000 0.009 0.000 0.917 106 D CB -0.002 40.799 40.800 0.002 0.000 1.061 106 D HN 0.164 nan 8.370 nan 0.000 0.480 107 G N 1.627 110.433 108.800 0.010 0.000 2.533 107 G HA2 0.477 4.452 3.960 0.025 0.000 0.310 107 G HA3 0.477 4.452 3.960 0.025 0.000 0.310 107 G C -0.178 174.727 174.900 0.008 0.000 1.266 107 G CA -0.712 44.402 45.100 0.023 0.000 0.967 107 G HN 0.032 nan 8.290 nan 0.000 0.493 108 R N 1.711 122.213 120.500 0.004 0.000 2.674 108 R HA 0.639 4.994 4.340 0.025 0.000 0.266 108 R C -0.401 175.900 176.300 0.002 0.000 1.016 108 R CA -1.059 55.038 56.100 -0.005 0.000 1.062 108 R CB 1.225 31.519 30.300 -0.010 0.000 1.142 108 R HN 0.336 nan 8.270 nan 0.000 0.517 109 L N 2.296 123.515 121.223 -0.006 0.000 2.654 109 L HA -0.056 4.299 4.340 0.025 0.000 0.271 109 L C 0.514 177.382 176.870 -0.004 0.000 1.169 109 L CA 0.207 55.045 54.840 -0.003 0.000 0.947 109 L CB 0.343 42.392 42.059 -0.017 0.000 1.232 109 L HN 0.769 nan 8.230 nan 0.000 0.486 110 L N 5.406 126.634 121.223 0.008 0.000 2.102 110 L HA 0.253 4.608 4.340 0.025 0.000 0.202 110 L C 0.899 177.760 176.870 -0.015 0.000 1.076 110 L CA 1.177 56.019 54.840 0.004 0.000 0.761 110 L CB -0.272 41.800 42.059 0.022 0.000 0.921 110 L HN 0.924 nan 8.230 nan 0.000 0.444 111 R N -2.496 117.993 120.500 -0.019 0.000 2.739 111 R HA 0.551 4.906 4.340 0.025 0.000 0.266 111 R C -0.687 175.538 176.300 -0.125 0.000 1.044 111 R CA -0.378 55.663 56.100 -0.097 0.000 0.885 111 R CB 0.111 30.316 30.300 -0.158 0.000 1.260 111 R HN -0.039 nan 8.270 nan 0.000 0.477 112 G N 0.679 109.368 108.800 -0.184 0.000 2.434 112 G HA2 0.599 4.575 3.960 0.025 0.000 0.330 112 G HA3 0.599 4.575 3.960 0.025 0.000 0.330 112 G C -1.038 173.665 174.900 -0.328 0.000 1.155 112 G CA -0.515 44.514 45.100 -0.118 0.000 0.917 112 G HN 0.553 nan 8.290 nan 0.000 0.493 113 H N -0.097 119.033 119.070 0.100 0.000 2.806 113 H HA 0.444 5.015 4.556 0.025 0.000 0.367 113 H C -1.607 173.822 175.328 0.169 0.000 1.136 113 H CA -0.516 55.598 56.048 0.110 0.000 1.178 113 H CB 2.921 32.740 29.762 0.095 0.000 1.718 113 H HN 0.569 nan 8.280 nan 0.000 0.540 114 D N 2.214 122.780 120.400 0.277 0.000 2.354 114 D HA 0.149 4.804 4.640 0.025 0.000 0.230 114 D C -1.164 175.336 176.300 0.334 0.000 1.361 114 D CA -0.277 53.901 54.000 0.297 0.000 0.992 114 D CB 1.004 41.939 40.800 0.225 0.000 1.409 114 D HN 0.443 nan 8.370 nan 0.000 0.573 115 Q N 1.384 121.382 119.800 0.329 0.000 2.372 115 Q HA 0.716 5.072 4.340 0.025 0.000 0.273 115 Q C -1.092 175.120 176.000 0.354 0.000 1.078 115 Q CA -1.024 54.979 55.803 0.334 0.000 0.806 115 Q CB 2.452 31.350 28.738 0.266 0.000 1.332 115 Q HN 0.300 nan 8.270 nan 0.000 0.435 116 S N 0.454 116.393 115.700 0.399 0.000 2.568 116 S HA 0.889 5.375 4.470 0.025 0.000 0.293 116 S C -1.300 173.537 174.600 0.395 0.000 1.089 116 S CA -0.669 57.783 58.200 0.421 0.000 0.945 116 S CB 1.857 65.370 63.200 0.522 0.000 1.077 116 S HN 0.672 nan 8.310 nan 0.000 0.485 117 A N 1.504 124.537 122.820 0.355 0.000 2.454 117 A HA 0.800 5.135 4.320 0.025 0.000 0.302 117 A C -2.089 175.689 177.584 0.323 0.000 1.079 117 A CA -0.516 51.717 52.037 0.326 0.000 0.731 117 A CB 1.206 20.348 19.000 0.236 0.000 1.299 117 A HN 0.735 nan 8.150 nan 0.000 0.413 118 Y N 1.063 121.438 120.300 0.124 0.000 2.350 118 Y HA 0.421 4.986 4.550 0.025 0.000 0.338 118 Y C -0.144 175.775 175.900 0.032 0.000 0.961 118 Y CA -1.024 57.087 58.100 0.019 0.000 1.100 118 Y CB 1.155 39.553 38.460 -0.103 0.000 1.179 118 Y HN 0.894 nan 8.280 nan 0.000 0.454 119 D N 4.350 124.540 120.400 -0.351 0.000 2.811 119 D HA -0.203 4.452 4.640 0.025 0.000 0.231 119 D C 1.163 177.401 176.300 -0.104 0.000 1.157 119 D CA 1.999 55.823 54.000 -0.293 0.000 0.716 119 D CB -1.138 39.391 40.800 -0.452 0.000 1.077 119 D HN 1.264 nan 8.370 nan 0.000 0.428 120 G N -0.813 107.981 108.800 -0.010 0.000 2.157 120 G HA2 -0.331 3.644 3.960 0.025 0.000 0.248 120 G HA3 -0.331 3.644 3.960 0.025 0.000 0.248 120 G C 0.188 175.122 174.900 0.057 0.000 0.979 120 G CA 0.537 45.654 45.100 0.028 0.000 0.650 120 G HN 0.454 nan 8.290 nan 0.000 0.529 121 K N 1.004 121.453 120.400 0.081 0.000 2.270 121 K HA 0.342 4.677 4.320 0.025 0.000 0.255 121 K C -0.560 176.157 176.600 0.194 0.000 0.936 121 K CA -0.965 55.391 56.287 0.114 0.000 0.809 121 K CB 1.422 33.977 32.500 0.093 0.000 1.131 121 K HN 0.148 nan 8.250 nan 0.000 0.427 122 D N 2.002 122.512 120.400 0.182 0.000 2.586 122 D HA -0.133 4.522 4.640 0.025 0.000 0.234 122 D C 0.011 176.483 176.300 0.287 0.000 1.132 122 D CA 1.131 55.264 54.000 0.221 0.000 0.860 122 D CB 0.539 41.439 40.800 0.166 0.000 1.159 122 D HN 0.558 nan 8.370 nan 0.000 0.490 123 Y N 3.411 123.823 120.300 0.187 0.000 2.569 123 Y HA 0.345 4.910 4.550 0.025 0.000 0.278 123 Y C 0.195 176.175 175.900 0.133 0.000 1.130 123 Y CA 0.110 58.318 58.100 0.181 0.000 1.280 123 Y CB 0.795 39.385 38.460 0.216 0.000 1.379 123 Y HN 0.409 nan 8.280 nan 0.000 0.508 124 I N 0.652 121.347 120.570 0.209 0.000 2.841 124 I HA 0.656 4.842 4.170 0.025 0.000 0.298 124 I C -1.864 174.469 176.117 0.359 0.000 1.304 124 I CA -1.023 60.361 61.300 0.140 0.000 1.019 124 I CB 2.091 40.056 38.000 -0.058 0.000 1.282 124 I HN 0.126 nan 8.210 nan 0.000 0.432 125 A N 6.014 129.078 122.820 0.407 0.000 2.486 125 A HA 0.663 4.998 4.320 0.025 0.000 0.300 125 A C -1.740 176.135 177.584 0.485 0.000 1.048 125 A CA -0.524 51.768 52.037 0.425 0.000 0.696 125 A CB 1.667 20.826 19.000 0.265 0.000 1.278 125 A HN 0.629 nan 8.150 nan 0.000 0.405 126 L N 2.229 123.651 121.223 0.332 0.000 2.410 126 L HA 0.262 4.618 4.340 0.025 0.000 0.273 126 L C 0.140 176.959 176.870 -0.084 0.000 1.144 126 L CA -0.010 54.739 54.840 -0.151 0.000 0.863 126 L CB -0.005 41.855 42.059 -0.331 0.000 1.140 126 L HN 0.712 nan 8.230 nan 0.000 0.463 127 N N 3.167 121.779 118.700 -0.146 0.000 2.371 127 N HA -0.049 4.707 4.740 0.025 0.000 0.243 127 N C 0.796 176.236 175.510 -0.116 0.000 1.287 127 N CA -0.016 52.981 53.050 -0.087 0.000 0.911 127 N CB 0.359 38.799 38.487 -0.078 0.000 1.142 127 N HN 0.691 nan 8.380 nan 0.000 0.451 128 E N 0.125 120.274 120.200 -0.085 0.000 2.209 128 E HA -0.218 4.147 4.350 0.025 0.000 0.196 128 E C 0.346 176.882 176.600 -0.107 0.000 0.993 128 E CA 1.077 57.414 56.400 -0.104 0.000 0.819 128 E CB 0.076 29.729 29.700 -0.078 0.000 0.745 128 E HN 0.562 nan 8.360 nan 0.000 0.477 129 D N 0.191 120.530 120.400 -0.102 0.000 2.350 129 D HA -0.199 4.456 4.640 0.025 0.000 0.216 129 D C 1.065 177.292 176.300 -0.123 0.000 0.968 129 D CA 0.511 54.452 54.000 -0.098 0.000 0.894 129 D CB -0.421 40.328 40.800 -0.085 0.000 0.909 129 D HN 0.365 nan 8.370 nan 0.000 0.520 130 L N -0.867 120.256 121.223 -0.167 0.000 4.001 130 L HA -0.251 4.105 4.340 0.025 0.000 0.413 130 L C 0.514 177.245 176.870 -0.232 0.000 1.185 130 L CA 0.607 55.327 54.840 -0.200 0.000 0.963 130 L CB -2.399 39.582 42.059 -0.130 0.000 1.976 130 L HN 0.091 nan 8.230 nan 0.000 0.939 131 S N -2.589 112.956 115.700 -0.258 0.000 2.692 131 S HA 0.172 4.657 4.470 0.025 0.000 0.269 131 S C 0.493 174.927 174.600 -0.276 0.000 1.080 131 S CA 0.351 58.423 58.200 -0.213 0.000 1.058 131 S CB 1.085 64.216 63.200 -0.116 0.000 0.982 131 S HN 0.600 nan 8.310 nan 0.000 0.534 132 S N -0.004 115.494 115.700 -0.337 0.000 2.671 132 S HA 0.805 5.290 4.470 0.025 0.000 0.299 132 S C -1.730 172.630 174.600 -0.400 0.000 1.116 132 S CA -0.887 57.152 58.200 -0.268 0.000 0.912 132 S CB 1.189 64.342 63.200 -0.078 0.000 1.130 132 S HN 0.378 nan 8.310 nan 0.000 0.501 133 W N 0.183 121.518 121.300 0.058 0.000 2.689 133 W HA 0.578 5.253 4.660 0.025 0.000 0.340 133 W C -0.539 176.001 176.519 0.035 0.000 1.060 133 W CA -0.606 56.782 57.345 0.073 0.000 1.218 133 W CB 2.062 31.581 29.460 0.099 0.000 1.410 133 W HN 0.558 nan 8.180 nan 0.000 0.528 134 T N 2.576 117.300 114.554 0.284 0.000 2.756 134 T HA 0.609 4.974 4.350 0.025 0.000 0.290 134 T C -0.176 174.595 174.700 0.119 0.000 0.985 134 T CA -0.443 61.752 62.100 0.158 0.000 0.955 134 T CB 0.650 69.587 68.868 0.115 0.000 0.930 134 T HN 0.485 nan 8.240 nan 0.000 0.451 135 A N 2.244 125.079 122.820 0.025 0.000 2.301 135 A HA 0.752 5.088 4.320 0.025 0.000 0.312 135 A C 1.369 178.898 177.584 -0.092 0.000 1.182 135 A CA -0.563 51.408 52.037 -0.110 0.000 0.826 135 A CB 0.506 19.389 19.000 -0.195 0.000 1.134 135 A HN 0.938 nan 8.150 nan 0.000 0.501 136 A N 1.986 124.733 122.820 -0.122 0.000 1.968 136 A HA 0.291 4.626 4.320 0.025 0.000 0.217 136 A C 0.695 178.266 177.584 -0.022 0.000 1.169 136 A CA 1.860 53.879 52.037 -0.029 0.000 0.638 136 A CB -0.388 18.633 19.000 0.034 0.000 0.812 136 A HN 0.972 nan 8.150 nan 0.000 0.446 137 D N -4.948 115.404 120.400 -0.081 0.000 2.946 137 D HA 0.204 4.859 4.640 0.025 0.000 0.337 137 D C 0.639 176.858 176.300 -0.134 0.000 1.332 137 D CA 0.332 54.303 54.000 -0.048 0.000 0.935 137 D CB -0.299 40.538 40.800 0.061 0.000 1.440 137 D HN -0.025 nan 8.370 nan 0.000 0.540 138 T N -2.956 111.525 114.554 -0.120 0.000 2.904 138 T HA 0.085 4.450 4.350 0.025 0.000 0.267 138 T C 1.901 176.421 174.700 -0.300 0.000 1.059 138 T CA 1.370 63.361 62.100 -0.181 0.000 1.137 138 T CB -0.642 68.144 68.868 -0.136 0.000 0.879 138 T HN 0.577 nan 8.240 nan 0.000 0.467 139 A N 2.111 124.727 122.820 -0.341 0.000 1.877 139 A HA 0.341 4.676 4.320 0.025 0.000 0.216 139 A C 2.815 180.111 177.584 -0.480 0.000 1.186 139 A CA 1.762 53.502 52.037 -0.496 0.000 0.620 139 A CB -1.421 17.151 19.000 -0.713 0.000 0.822 139 A HN 0.715 nan 8.150 nan 0.000 0.443 140 A N -0.927 121.580 122.820 -0.522 0.000 2.019 140 A HA -0.173 4.162 4.320 0.025 0.000 0.219 140 A C 2.043 179.270 177.584 -0.595 0.000 1.164 140 A CA 1.565 53.059 52.037 -0.906 0.000 0.644 140 A CB -0.507 17.797 19.000 -1.161 0.000 0.805 140 A HN 0.672 nan 8.150 nan 0.000 0.449 141 Q N -0.551 118.990 119.800 -0.432 0.000 2.170 141 Q HA -0.121 4.234 4.340 0.025 0.000 0.203 141 Q C 1.821 177.593 176.000 -0.380 0.000 0.976 141 Q CA 1.145 56.746 55.803 -0.336 0.000 0.858 141 Q CB -0.209 28.384 28.738 -0.242 0.000 0.907 141 Q HN 0.636 nan 8.270 nan 0.000 0.433 142 I N 0.224 120.497 120.570 -0.495 0.000 2.202 142 I HA -0.209 3.976 4.170 0.025 0.000 0.242 142 I C 2.106 177.919 176.117 -0.506 0.000 1.091 142 I CA 1.451 62.422 61.300 -0.547 0.000 1.368 142 I CB -1.568 35.877 38.000 -0.924 0.000 1.058 142 I HN 0.176 nan 8.210 nan 0.000 0.410 143 T N 0.644 114.860 114.554 -0.563 0.000 2.720 143 T HA -0.266 4.099 4.350 0.025 0.000 0.268 143 T C 1.884 176.022 174.700 -0.937 0.000 1.037 143 T CA 1.692 63.353 62.100 -0.731 0.000 1.144 143 T CB -0.274 68.171 68.868 -0.705 0.000 0.864 143 T HN 0.396 nan 8.240 nan 0.000 0.444 144 Q N 0.667 120.048 119.800 -0.699 0.000 2.061 144 Q HA -0.138 4.217 4.340 0.025 0.000 0.204 144 Q C 2.555 178.371 176.000 -0.306 0.000 0.984 144 Q CA 1.279 56.758 55.803 -0.541 0.000 0.846 144 Q CB -0.038 28.514 28.738 -0.310 0.000 0.902 144 Q HN 0.403 nan 8.270 nan 0.000 0.421 145 R N 0.415 120.767 120.500 -0.246 0.000 2.083 145 R HA -0.182 4.173 4.340 0.025 0.000 0.237 145 R C 2.455 178.703 176.300 -0.087 0.000 1.137 145 R CA 1.952 57.971 56.100 -0.134 0.000 0.951 145 R CB -0.237 29.977 30.300 -0.144 0.000 0.851 145 R HN 0.345 nan 8.270 nan 0.000 0.434 146 K N -0.755 119.565 120.400 -0.133 0.000 2.296 146 K HA -0.103 4.232 4.320 0.025 0.000 0.200 146 K C 1.528 178.211 176.600 0.138 0.000 1.048 146 K CA 0.835 57.108 56.287 -0.024 0.000 0.966 146 K CB -0.054 32.424 32.500 -0.038 0.000 0.754 146 K HN 0.096 nan 8.250 nan 0.000 0.466 147 W N 2.395 123.582 121.300 -0.187 0.000 2.453 147 W HA 0.091 4.766 4.660 0.026 0.000 0.289 147 W C 1.742 178.250 176.519 -0.019 0.000 1.215 147 W CA 0.459 57.690 57.345 -0.189 0.000 1.297 147 W CB -0.557 28.583 29.460 -0.534 0.000 1.113 147 W HN 0.222 nan 8.180 nan 0.000 0.551 148 E N 0.117 120.442 120.200 0.209 0.000 2.077 148 E HA -0.156 4.210 4.350 0.025 0.000 0.193 148 E C 2.321 179.003 176.600 0.137 0.000 0.989 148 E CA 1.634 58.162 56.400 0.214 0.000 0.800 148 E CB -0.395 29.402 29.700 0.161 0.000 0.746 148 E HN 0.101 nan 8.360 nan 0.000 0.452 149 A N 1.014 123.889 122.820 0.092 0.000 1.969 149 A HA -0.018 4.317 4.320 0.025 0.000 0.218 149 A C 2.184 179.808 177.584 0.067 0.000 1.169 149 A CA 1.473 53.548 52.037 0.063 0.000 0.635 149 A CB -0.267 18.754 19.000 0.036 0.000 0.810 149 A HN 0.261 nan 8.150 nan 0.000 0.445 150 A N -1.543 121.331 122.820 0.090 0.000 2.307 150 A HA 0.313 4.648 4.320 0.025 0.000 0.218 150 A C 0.871 178.492 177.584 0.061 0.000 1.228 150 A CA -0.021 52.056 52.037 0.066 0.000 0.857 150 A CB -0.153 18.886 19.000 0.065 0.000 0.897 150 A HN 0.337 nan 8.150 nan 0.000 0.495 151 R N -1.283 119.275 120.500 0.096 0.000 3.416 151 R HA -0.158 4.197 4.340 0.025 0.000 0.263 151 R C 0.824 177.179 176.300 0.091 0.000 1.053 151 R CA 0.779 56.937 56.100 0.096 0.000 0.705 151 R CB -2.778 27.554 30.300 0.053 0.000 1.124 151 R HN 0.376 nan 8.270 nan 0.000 0.444 152 V N -0.105 119.890 119.914 0.135 0.000 2.307 152 V HA -0.277 3.858 4.120 0.025 0.000 0.245 152 V C 2.624 178.814 176.094 0.160 0.000 1.045 152 V CA 2.387 64.728 62.300 0.068 0.000 1.024 152 V CB -0.462 31.280 31.823 -0.135 0.000 0.651 152 V HN 0.638 nan 8.190 nan 0.000 0.449 153 A N -0.191 122.819 122.820 0.316 0.000 1.940 153 A HA -0.260 4.075 4.320 0.025 0.000 0.219 153 A C 2.093 179.662 177.584 -0.026 0.000 1.176 153 A CA 2.053 54.109 52.037 0.032 0.000 0.631 153 A CB -0.507 18.382 19.000 -0.185 0.000 0.814 153 A HN 0.565 nan 8.150 nan 0.000 0.446 154 E N 0.036 120.247 120.200 0.018 0.000 2.058 154 E HA -0.089 4.276 4.350 0.025 0.000 0.194 154 E C 2.262 178.862 176.600 -0.001 0.000 0.997 154 E CA 1.499 57.900 56.400 0.002 0.000 0.801 154 E CB -0.463 29.246 29.700 0.016 0.000 0.746 154 E HN 0.596 nan 8.360 nan 0.000 0.450 155 A N 0.962 123.782 122.820 -0.001 0.000 1.902 155 A HA -0.179 4.156 4.320 0.025 0.000 0.217 155 A C 1.992 179.577 177.584 0.002 0.000 1.181 155 A CA 1.264 53.294 52.037 -0.011 0.000 0.623 155 A CB -0.278 18.694 19.000 -0.046 0.000 0.818 155 A HN 0.013 nan 8.150 nan 0.000 0.443 156 R N -0.432 120.059 120.500 -0.016 0.000 2.083 156 R HA -0.143 4.212 4.340 0.025 0.000 0.237 156 R C 2.356 178.685 176.300 0.049 0.000 1.137 156 R CA 1.693 57.794 56.100 0.001 0.000 0.951 156 R CB -0.782 29.491 30.300 -0.045 0.000 0.851 156 R HN 0.686 nan 8.270 nan 0.000 0.434 157 R N 0.578 121.075 120.500 -0.006 0.000 2.073 157 R HA -0.091 4.264 4.340 0.025 0.000 0.234 157 R C 2.156 178.464 176.300 0.012 0.000 1.134 157 R CA 1.605 57.696 56.100 -0.015 0.000 0.952 157 R CB -0.253 30.020 30.300 -0.044 0.000 0.850 157 R HN 0.214 nan 8.270 nan 0.000 0.433 158 A N 0.178 123.015 122.820 0.028 0.000 1.908 158 A HA -0.238 4.097 4.320 0.025 0.000 0.218 158 A C 2.036 179.662 177.584 0.069 0.000 1.181 158 A CA 1.494 53.553 52.037 0.037 0.000 0.627 158 A CB -0.933 18.089 19.000 0.038 0.000 0.818 158 A HN 0.651 nan 8.150 nan 0.000 0.445 159 Y N 0.400 120.695 120.300 -0.010 0.000 2.114 159 Y HA -0.140 4.425 4.550 0.024 0.000 0.284 159 Y C 1.939 177.870 175.900 0.051 0.000 1.143 159 Y CA 1.929 60.037 58.100 0.014 0.000 1.135 159 Y CB -0.395 38.052 38.460 -0.023 0.000 0.980 159 Y HN 0.193 nan 8.280 nan 0.000 0.499 160 L N 0.039 121.220 121.223 -0.070 0.000 2.093 160 L HA -0.175 4.180 4.340 0.025 0.000 0.208 160 L C 2.209 179.003 176.870 -0.128 0.000 1.085 160 L CA 1.724 56.485 54.840 -0.131 0.000 0.755 160 L CB -0.416 41.666 42.059 0.038 0.000 0.904 160 L HN 0.303 nan 8.230 nan 0.000 0.435 161 E N -0.753 119.399 120.200 -0.080 0.000 2.318 161 E HA -0.012 4.354 4.350 0.025 0.000 0.193 161 E C 1.748 178.310 176.600 -0.064 0.000 0.998 161 E CA 0.575 56.939 56.400 -0.060 0.000 0.859 161 E CB 0.179 29.857 29.700 -0.038 0.000 0.812 161 E HN 0.523 nan 8.360 nan 0.000 0.492 162 G N 0.852 109.608 108.800 -0.075 0.000 2.529 162 G HA2 0.021 3.996 3.960 0.025 0.000 0.220 162 G HA3 0.021 3.996 3.960 0.025 0.000 0.220 162 G C 1.271 176.142 174.900 -0.048 0.000 1.976 162 G CA -0.334 44.740 45.100 -0.043 0.000 0.789 162 G HN -0.026 nan 8.290 nan 0.000 0.695 163 L N 0.245 121.458 121.223 -0.016 0.000 2.079 163 L HA -0.136 4.219 4.340 0.025 0.000 0.210 163 L C 2.995 179.888 176.870 0.039 0.000 1.081 163 L CA 0.969 55.884 54.840 0.124 0.000 0.752 163 L CB -0.455 41.759 42.059 0.258 0.000 0.896 163 L HN 0.467 nan 8.230 nan 0.000 0.433 164 c N -0.539 117.807 118.600 -0.423 0.000 2.413 164 c HA -0.156 4.430 4.570 0.025 0.000 0.277 164 c C 2.795 176.858 174.090 -0.044 0.000 1.228 164 c CA 1.041 57.172 56.329 -0.329 0.000 1.731 164 c CB -0.453 41.718 42.510 -0.565 0.000 2.042 164 c HN 0.364 nan 8.230 nan 0.000 0.468 165 V N 0.662 120.530 119.914 -0.077 0.000 2.307 165 V HA -0.183 3.952 4.120 0.025 0.000 0.245 165 V C 2.394 178.453 176.094 -0.059 0.000 1.045 165 V CA 2.367 64.642 62.300 -0.042 0.000 1.024 165 V CB -0.815 30.979 31.823 -0.048 0.000 0.651 165 V HN 0.599 nan 8.190 nan 0.000 0.449 166 E N -1.042 119.119 120.200 -0.065 0.000 2.058 166 E HA -0.273 4.092 4.350 0.025 0.000 0.194 166 E C 2.037 178.466 176.600 -0.285 0.000 0.997 166 E CA 2.008 58.313 56.400 -0.159 0.000 0.801 166 E CB -0.234 29.375 29.700 -0.152 0.000 0.746 166 E HN 0.716 nan 8.360 nan 0.000 0.450 167 W N 0.511 121.673 121.300 -0.230 0.000 2.453 167 W HA -0.040 4.632 4.660 0.021 0.000 0.289 167 W C 2.130 178.193 176.519 -0.760 0.000 1.215 167 W CA 0.059 57.118 57.345 -0.478 0.000 1.297 167 W CB -0.390 28.886 29.460 -0.307 0.000 1.113 167 W HN 0.114 nan 8.180 nan 0.000 0.551 168 L N 1.256 122.385 121.223 -0.157 0.000 2.012 168 L HA -0.168 4.187 4.340 0.025 0.000 0.210 168 L C 2.296 179.063 176.870 -0.171 0.000 1.073 168 L CA 1.958 56.744 54.840 -0.089 0.000 0.748 168 L CB -0.876 41.212 42.059 0.049 0.000 0.891 168 L HN -0.064 nan 8.230 nan 0.000 0.431 169 R N -0.797 119.597 120.500 -0.177 0.000 2.096 169 R HA -0.170 4.185 4.340 0.025 0.000 0.235 169 R C 2.449 178.611 176.300 -0.231 0.000 1.127 169 R CA 1.478 57.468 56.100 -0.184 0.000 0.968 169 R CB -0.493 29.714 30.300 -0.155 0.000 0.861 169 R HN 0.437 nan 8.270 nan 0.000 0.440 170 R N 0.308 120.619 120.500 -0.316 0.000 2.073 170 R HA -0.169 4.186 4.340 0.025 0.000 0.234 170 R C 1.834 178.033 176.300 -0.169 0.000 1.134 170 R CA 1.572 57.485 56.100 -0.312 0.000 0.952 170 R CB -0.194 29.801 30.300 -0.509 0.000 0.850 170 R HN 0.188 nan 8.270 nan 0.000 0.433 171 Y N 0.973 121.173 120.300 -0.167 0.000 2.181 171 Y HA -0.146 4.418 4.550 0.023 0.000 0.288 171 Y C 2.228 177.768 175.900 -0.600 0.000 1.146 171 Y CA 0.735 58.624 58.100 -0.350 0.000 1.164 171 Y CB -0.742 37.494 38.460 -0.374 0.000 0.982 171 Y HN 0.050 nan 8.280 nan 0.000 0.515 172 L N -0.369 120.672 121.223 -0.303 0.000 2.083 172 L HA -0.201 4.154 4.340 0.025 0.000 0.209 172 L C 2.467 179.151 176.870 -0.311 0.000 1.083 172 L CA 1.705 56.316 54.840 -0.382 0.000 0.752 172 L CB -0.364 41.471 42.059 -0.374 0.000 0.899 172 L HN 0.139 nan 8.230 nan 0.000 0.433 173 E N 0.505 120.568 120.200 -0.229 0.000 2.046 173 E HA -0.170 4.195 4.350 0.025 0.000 0.190 173 E C 1.923 178.434 176.600 -0.148 0.000 0.982 173 E CA 1.249 57.550 56.400 -0.166 0.000 0.800 173 E CB -0.037 29.583 29.700 -0.133 0.000 0.756 173 E HN 0.258 nan 8.360 nan 0.000 0.449 174 N N -0.230 118.392 118.700 -0.130 0.000 2.223 174 N HA -0.059 4.696 4.740 0.025 0.000 0.185 174 N C 1.114 176.568 175.510 -0.094 0.000 1.016 174 N CA 1.439 54.462 53.050 -0.045 0.000 0.863 174 N CB -0.280 38.263 38.487 0.093 0.000 0.983 174 N HN 0.275 nan 8.380 nan 0.000 0.429 175 G N 0.534 109.091 108.800 -0.405 0.000 3.805 175 G HA2 0.033 4.008 3.960 0.025 0.000 0.290 175 G HA3 0.033 4.008 3.960 0.025 0.000 0.290 175 G C 1.141 175.803 174.900 -0.395 0.000 1.077 175 G CA -0.283 44.456 45.100 -0.602 0.000 0.852 175 G HN 0.343 nan 8.290 nan 0.000 0.531 176 K N 0.532 120.788 120.400 -0.241 0.000 2.103 176 K HA -0.124 4.211 4.320 0.025 0.000 0.207 176 K C 1.492 178.038 176.600 -0.090 0.000 1.048 176 K CA 1.423 57.613 56.287 -0.162 0.000 0.930 176 K CB -0.163 32.269 32.500 -0.113 0.000 0.716 176 K HN 0.323 nan 8.250 nan 0.000 0.444 177 E N 0.541 120.705 120.200 -0.061 0.000 2.265 177 E HA -0.137 4.229 4.350 0.025 0.000 0.196 177 E C 1.619 178.209 176.600 -0.015 0.000 0.996 177 E CA 1.762 58.150 56.400 -0.019 0.000 0.832 177 E CB -0.003 29.698 29.700 0.002 0.000 0.756 177 E HN 0.747 nan 8.360 nan 0.000 0.491 178 T N -1.944 112.583 114.554 -0.045 0.000 3.098 178 T HA 0.122 4.487 4.350 0.025 0.000 0.246 178 T C 1.988 176.638 174.700 -0.084 0.000 0.983 178 T CA -0.330 61.731 62.100 -0.066 0.000 1.094 178 T CB -0.394 68.451 68.868 -0.038 0.000 1.035 178 T HN -0.019 nan 8.240 nan 0.000 0.456 179 L N 0.865 122.021 121.223 -0.111 0.000 2.131 179 L HA 0.053 4.408 4.340 0.025 0.000 0.210 179 L C 2.160 179.094 176.870 0.108 0.000 1.092 179 L CA 1.297 56.116 54.840 -0.034 0.000 0.759 179 L CB -0.572 41.322 42.059 -0.275 0.000 0.903 179 L HN 0.358 nan 8.230 nan 0.000 0.435 180 Q N -0.160 119.659 119.800 0.032 0.000 2.201 180 Q HA 0.186 4.542 4.340 0.025 0.000 0.236 180 Q C 0.006 176.080 176.000 0.123 0.000 0.857 180 Q CA -0.091 55.775 55.803 0.106 0.000 1.025 180 Q CB 0.731 29.476 28.738 0.012 0.000 1.124 180 Q HN 0.225 nan 8.270 nan 0.000 0.473 181 R N 0.906 121.494 120.500 0.147 0.000 2.409 181 R HA 0.569 4.924 4.340 0.025 0.000 0.313 181 R C -1.359 175.099 176.300 0.265 0.000 0.953 181 R CA -0.261 55.931 56.100 0.152 0.000 0.849 181 R CB 1.260 31.614 30.300 0.090 0.000 1.171 181 R HN 0.099 nan 8.270 nan 0.000 0.458 182 A N 4.222 127.197 122.820 0.257 0.000 2.276 182 A HA 0.281 4.616 4.320 0.025 0.000 0.300 182 A C -0.883 176.890 177.584 0.315 0.000 1.235 182 A CA -0.630 51.613 52.037 0.343 0.000 0.867 182 A CB 0.552 19.706 19.000 0.257 0.000 1.137 182 A HN 0.701 nan 8.150 nan 0.000 0.527 183 D N 5.064 125.689 120.400 0.376 0.000 2.317 183 D HA 0.363 5.018 4.640 0.025 0.000 0.234 183 D C -2.405 174.021 176.300 0.209 0.000 1.112 183 D CA -1.101 53.055 54.000 0.260 0.000 0.840 183 D CB 1.394 42.336 40.800 0.237 0.000 1.078 183 D HN 0.317 nan 8.370 nan 0.000 0.486 184 P HA 0.160 nan 4.420 nan 0.000 0.272 184 P C -2.575 174.731 177.300 0.009 0.000 1.230 184 P CA -1.312 61.818 63.100 0.049 0.000 0.788 184 P CB -0.074 31.681 31.700 0.091 0.000 0.949 185 P HA 0.161 nan 4.420 nan 0.000 0.271 185 P C -0.507 176.857 177.300 0.106 0.000 1.216 185 P CA 0.099 63.240 63.100 0.070 0.000 0.776 185 P CB 0.577 32.201 31.700 -0.127 0.000 0.881 186 K N 1.520 122.022 120.400 0.171 0.000 2.227 186 K HA 0.401 4.736 4.320 0.025 0.000 0.280 186 K C 0.499 177.227 176.600 0.213 0.000 1.041 186 K CA -0.303 56.078 56.287 0.157 0.000 0.905 186 K CB 0.631 33.216 32.500 0.141 0.000 1.068 186 K HN 0.497 nan 8.250 nan 0.000 0.470 187 T N 0.242 114.910 114.554 0.191 0.000 2.887 187 T HA 0.521 4.886 4.350 0.025 0.000 0.288 187 T C -0.615 174.271 174.700 0.309 0.000 1.021 187 T CA -0.923 61.307 62.100 0.218 0.000 1.000 187 T CB 1.435 70.364 68.868 0.101 0.000 1.034 187 T HN 0.805 nan 8.240 nan 0.000 0.467 188 H N -0.972 118.218 119.070 0.200 0.000 3.003 188 H HA 0.590 5.161 4.556 0.025 0.000 0.327 188 H C -2.217 173.295 175.328 0.307 0.000 1.353 188 H CA -0.966 55.203 56.048 0.202 0.000 1.142 188 H CB 1.006 30.860 29.762 0.153 0.000 1.864 188 H HN 0.572 nan 8.280 nan 0.000 0.529 189 V N 2.223 122.324 119.914 0.312 0.000 2.409 189 V HA 0.388 4.523 4.120 0.025 0.000 0.291 189 V C 0.430 176.798 176.094 0.456 0.000 1.020 189 V CA -0.227 62.289 62.300 0.360 0.000 0.848 189 V CB 1.388 33.483 31.823 0.454 0.000 0.990 189 V HN 1.002 nan 8.190 nan 0.000 0.430 190 T N 0.836 115.610 114.554 0.366 0.000 2.943 190 T HA 0.546 4.911 4.350 0.025 0.000 0.284 190 T C -0.624 174.131 174.700 0.091 0.000 1.015 190 T CA -0.618 61.664 62.100 0.304 0.000 1.042 190 T CB 1.796 70.844 68.868 0.300 0.000 1.055 190 T HN 0.722 nan 8.240 nan 0.000 0.500 191 H N 0.886 119.857 119.070 -0.165 0.000 2.609 191 H HA 0.354 4.925 4.556 0.025 0.000 0.344 191 H C -1.718 173.478 175.328 -0.219 0.000 1.040 191 H CA -0.465 55.289 56.048 -0.489 0.000 1.216 191 H CB 1.477 30.464 29.762 -1.292 0.000 1.529 191 H HN 0.962 nan 8.280 nan 0.000 0.519 192 H N 6.287 124.994 119.070 -0.606 0.000 2.970 192 H HA 0.373 4.944 4.556 0.025 0.000 0.315 192 H C -2.803 172.226 175.328 -0.499 0.000 0.992 192 H CA -1.839 53.970 56.048 -0.399 0.000 1.363 192 H CB 1.354 30.956 29.762 -0.266 0.000 1.532 192 H HN 0.423 nan 8.280 nan 0.000 0.514 193 P HA -0.080 nan 4.420 nan 0.000 0.267 193 P C 0.420 177.314 177.300 -0.676 0.000 1.205 193 P CA 0.095 62.844 63.100 -0.585 0.000 0.765 193 P CB 1.532 33.028 31.700 -0.340 0.000 0.828 194 V N 2.595 122.250 119.914 -0.432 0.000 2.795 194 V HA 0.048 4.183 4.120 0.025 0.000 0.243 194 V C 0.744 176.692 176.094 -0.244 0.000 1.069 194 V CA 2.122 64.249 62.300 -0.288 0.000 1.089 194 V CB 0.193 31.915 31.823 -0.168 0.000 0.756 194 V HN 0.744 nan 8.190 nan 0.000 0.471 195 S N -1.775 113.758 115.700 -0.279 0.000 2.998 195 S HA 0.389 4.874 4.470 0.025 0.000 0.321 195 S C 0.295 174.745 174.600 -0.250 0.000 1.171 195 S CA 0.048 58.084 58.200 -0.274 0.000 0.882 195 S CB 0.934 63.906 63.200 -0.380 0.000 1.301 195 S HN 0.133 nan 8.310 nan 0.000 0.629 196 D N 0.772 121.041 120.400 -0.218 0.000 2.224 196 D HA 0.020 4.675 4.640 0.025 0.000 0.205 196 D C 1.243 177.517 176.300 -0.044 0.000 0.965 196 D CA 1.571 55.516 54.000 -0.091 0.000 0.852 196 D CB -0.210 40.592 40.800 0.002 0.000 0.947 196 D HN 0.792 nan 8.370 nan 0.000 0.494 197 H N -2.042 117.000 119.070 -0.046 0.000 3.078 197 H HA 0.454 5.025 4.556 0.025 0.000 0.263 197 H C -0.257 175.036 175.328 -0.058 0.000 1.177 197 H CA -0.263 55.762 56.048 -0.038 0.000 1.128 197 H CB 0.859 30.607 29.762 -0.025 0.000 1.623 197 H HN -0.049 nan 8.280 nan 0.000 0.592 198 E N 0.960 121.016 120.200 -0.240 0.000 2.314 198 E HA 0.711 5.076 4.350 0.025 0.000 0.272 198 E C -1.420 175.020 176.600 -0.266 0.000 0.884 198 E CA -0.970 55.312 56.400 -0.198 0.000 0.753 198 E CB 2.941 32.519 29.700 -0.204 0.000 1.213 198 E HN 0.418 nan 8.360 nan 0.000 0.432 199 A N 1.515 124.150 122.820 -0.309 0.000 2.498 199 A HA 0.672 5.007 4.320 0.025 0.000 0.298 199 A C -0.785 176.505 177.584 -0.490 0.000 1.075 199 A CA -0.655 51.094 52.037 -0.481 0.000 0.714 199 A CB 1.903 20.476 19.000 -0.712 0.000 1.299 199 A HN 0.429 nan 8.150 nan 0.000 0.407 200 T N 2.141 116.406 114.554 -0.483 0.000 2.771 200 T HA 0.507 4.872 4.350 0.025 0.000 0.291 200 T C -0.308 174.104 174.700 -0.479 0.000 0.954 200 T CA 0.073 61.931 62.100 -0.403 0.000 1.045 200 T CB 0.054 68.778 68.868 -0.240 0.000 0.917 200 T HN 0.396 nan 8.240 nan 0.000 0.484 201 L N 4.033 124.947 121.223 -0.514 0.000 2.265 201 L HA 0.538 4.893 4.340 0.025 0.000 0.289 201 L C 0.485 177.238 176.870 -0.196 0.000 1.033 201 L CA -0.656 53.932 54.840 -0.421 0.000 0.814 201 L CB 1.076 42.686 42.059 -0.748 0.000 1.203 201 L HN 0.404 nan 8.230 nan 0.000 0.423 202 R N 2.917 123.428 120.500 0.019 0.000 2.343 202 R HA 0.402 4.757 4.340 0.025 0.000 0.320 202 R C -1.172 175.243 176.300 0.192 0.000 0.956 202 R CA -0.432 55.689 56.100 0.036 0.000 0.836 202 R CB 1.556 31.666 30.300 -0.317 0.000 1.151 202 R HN 0.682 nan 8.270 nan 0.000 0.450 203 c N 6.697 125.450 118.600 0.255 0.000 2.255 203 c HA 0.504 5.089 4.570 0.025 0.000 0.326 203 c C -0.856 173.191 174.090 -0.072 0.000 1.258 203 c CA -0.667 55.697 56.329 0.058 0.000 1.676 203 c CB -0.641 41.713 42.510 -0.261 0.000 2.314 203 c HN 0.888 nan 8.230 nan 0.000 0.509 204 W N 4.421 125.668 121.300 -0.088 0.000 2.469 204 W HA 0.607 5.282 4.660 0.025 0.000 0.320 204 W C 0.045 176.593 176.519 0.048 0.000 1.086 204 W CA -0.325 57.006 57.345 -0.023 0.000 1.211 204 W CB 1.431 30.731 29.460 -0.266 0.000 1.298 204 W HN 0.904 nan 8.180 nan 0.000 0.525 205 A N 4.605 127.669 122.820 0.407 0.000 2.335 205 A HA 0.886 5.221 4.320 0.025 0.000 0.304 205 A C -1.503 176.448 177.584 0.611 0.000 1.118 205 A CA -0.600 51.649 52.037 0.353 0.000 0.757 205 A CB 0.688 19.726 19.000 0.064 0.000 1.188 205 A HN 0.675 nan 8.150 nan 0.000 0.460 206 L N 1.283 122.819 121.223 0.521 0.000 2.409 206 L HA 0.713 5.068 4.340 0.025 0.000 0.262 206 L C 1.058 178.110 176.870 0.303 0.000 0.992 206 L CA -0.184 54.895 54.840 0.398 0.000 0.817 206 L CB 2.275 44.511 42.059 0.294 0.000 1.350 206 L HN 1.331 nan 8.230 nan 0.000 0.411 207 G N 1.669 110.543 108.800 0.122 0.000 2.176 207 G HA2 -0.294 3.681 3.960 0.025 0.000 0.252 207 G HA3 -0.294 3.681 3.960 0.025 0.000 0.252 207 G C -0.282 174.691 174.900 0.121 0.000 1.024 207 G CA 0.527 45.670 45.100 0.072 0.000 0.755 207 G HN 0.551 nan 8.290 nan 0.000 0.507 208 F N -1.186 118.826 119.950 0.102 0.000 2.397 208 F HA 0.843 5.385 4.527 0.026 0.000 0.331 208 F C -0.206 175.779 175.800 0.307 0.000 1.090 208 F CA -2.645 55.374 58.000 0.030 0.000 1.065 208 F CB 1.144 39.947 39.000 -0.327 0.000 1.184 208 F HN 0.146 nan 8.300 nan 0.000 0.499 209 Y N 3.747 124.285 120.300 0.396 0.000 2.441 209 Y HA 0.504 5.070 4.550 0.026 0.000 0.334 209 Y C -2.858 173.365 175.900 0.538 0.000 1.061 209 Y CA -2.502 55.879 58.100 0.468 0.000 1.032 209 Y CB 2.386 41.039 38.460 0.322 0.000 1.266 209 Y HN 0.514 nan 8.280 nan 0.000 0.441 210 P HA 0.198 nan 4.420 nan 0.000 0.289 210 P C -0.122 177.162 177.300 -0.028 0.000 1.299 210 P CA 0.302 63.012 63.100 -0.650 0.000 0.766 210 P CB 0.945 32.292 31.700 -0.590 0.000 1.226 211 A N -0.987 121.573 122.820 -0.433 0.000 2.015 211 A HA -0.102 4.233 4.320 0.025 0.000 0.219 211 A C 1.120 178.690 177.584 -0.024 0.000 1.163 211 A CA 0.976 52.725 52.037 -0.480 0.000 0.646 211 A CB -1.145 17.114 19.000 -1.235 0.000 0.806 211 A HN 0.576 nan 8.150 nan 0.000 0.448 212 E N 0.028 120.160 120.200 -0.113 0.000 2.493 212 E HA 0.350 4.715 4.350 0.025 0.000 0.255 212 E C -0.578 175.991 176.600 -0.051 0.000 0.999 212 E CA 0.531 56.869 56.400 -0.103 0.000 0.934 212 E CB -0.125 29.474 29.700 -0.168 0.000 0.940 212 E HN 0.417 nan 8.360 nan 0.000 0.473 213 I N 3.065 123.596 120.570 -0.065 0.000 2.828 213 I HA 0.295 4.480 4.170 0.025 0.000 0.295 213 I C -1.396 174.652 176.117 -0.114 0.000 1.459 213 I CA -0.340 60.891 61.300 -0.115 0.000 1.015 213 I CB 2.206 40.003 38.000 -0.340 0.000 1.345 213 I HN 0.435 nan 8.210 nan 0.000 0.449 214 T N 6.982 121.468 114.554 -0.112 0.000 2.809 214 T HA 0.553 4.918 4.350 0.025 0.000 0.284 214 T C -0.707 173.934 174.700 -0.098 0.000 0.992 214 T CA -0.417 61.629 62.100 -0.089 0.000 0.957 214 T CB 1.054 69.882 68.868 -0.067 0.000 0.942 214 T HN 0.265 nan 8.240 nan 0.000 0.439 215 L N 4.264 125.429 121.223 -0.097 0.000 2.305 215 L HA 0.671 5.026 4.340 0.025 0.000 0.284 215 L C 0.236 177.059 176.870 -0.078 0.000 1.013 215 L CA -0.743 54.029 54.840 -0.113 0.000 0.819 215 L CB 1.610 43.596 42.059 -0.122 0.000 1.227 215 L HN 0.769 nan 8.230 nan 0.000 0.417 216 T N -1.939 112.565 114.554 -0.083 0.000 2.912 216 T HA 0.487 4.852 4.350 0.025 0.000 0.299 216 T C -1.178 173.521 174.700 -0.002 0.000 1.052 216 T CA -0.709 61.394 62.100 0.005 0.000 0.996 216 T CB 1.279 70.170 68.868 0.039 0.000 1.070 216 T HN 0.351 nan 8.240 nan 0.000 0.465 217 W N 1.495 122.880 121.300 0.142 0.000 2.417 217 W HA 0.547 5.222 4.660 0.025 0.000 0.317 217 W C 0.392 177.024 176.519 0.189 0.000 1.121 217 W CA -0.562 56.898 57.345 0.192 0.000 1.208 217 W CB 1.519 31.096 29.460 0.195 0.000 1.253 217 W HN 0.611 nan 8.180 nan 0.000 0.533 218 Q N 2.554 122.664 119.800 0.516 0.000 2.345 218 Q HA 0.498 4.853 4.340 0.025 0.000 0.268 218 Q C -0.673 175.404 176.000 0.128 0.000 1.054 218 Q CA -1.293 54.678 55.803 0.279 0.000 0.835 218 Q CB 2.843 31.715 28.738 0.224 0.000 1.339 218 Q HN 0.381 nan 8.270 nan 0.000 0.447 219 R N 1.923 122.363 120.500 -0.099 0.000 2.409 219 R HA 0.153 4.508 4.340 0.025 0.000 0.313 219 R C -1.081 175.100 176.300 -0.199 0.000 0.953 219 R CA -0.151 55.686 56.100 -0.439 0.000 0.849 219 R CB 0.577 30.500 30.300 -0.628 0.000 1.171 219 R HN 0.651 nan 8.270 nan 0.000 0.458 220 D N 3.637 123.947 120.400 -0.151 0.000 2.837 220 D HA -0.184 4.472 4.640 0.025 0.000 0.230 220 D C 0.721 177.009 176.300 -0.020 0.000 1.152 220 D CA 1.883 55.848 54.000 -0.059 0.000 0.736 220 D CB -1.161 39.603 40.800 -0.060 0.000 1.084 220 D HN 1.080 nan 8.370 nan 0.000 0.429 221 G N -0.277 108.528 108.800 0.008 0.000 2.179 221 G HA2 -0.353 3.623 3.960 0.025 0.000 0.260 221 G HA3 -0.353 3.623 3.960 0.025 0.000 0.260 221 G C 0.031 174.925 174.900 -0.011 0.000 0.977 221 G CA 0.490 45.600 45.100 0.016 0.000 0.641 221 G HN 0.587 nan 8.290 nan 0.000 0.533 222 E N 0.797 120.991 120.200 -0.010 0.000 2.158 222 E HA 0.429 4.794 4.350 0.025 0.000 0.271 222 E C -0.755 175.856 176.600 0.018 0.000 0.911 222 E CA -0.836 55.559 56.400 -0.008 0.000 0.767 222 E CB 0.692 30.384 29.700 -0.013 0.000 1.120 222 E HN 0.218 nan 8.360 nan 0.000 0.405 223 D N 2.985 123.397 120.400 0.020 0.000 2.488 223 D HA -0.029 4.626 4.640 0.025 0.000 0.238 223 D C -0.057 176.291 176.300 0.080 0.000 1.138 223 D CA 0.528 54.562 54.000 0.057 0.000 0.873 223 D CB 0.681 41.498 40.800 0.028 0.000 1.183 223 D HN 0.238 nan 8.370 nan 0.000 0.458 224 Q N 1.791 121.674 119.800 0.139 0.000 2.526 224 Q HA 0.086 4.441 4.340 0.025 0.000 0.353 224 Q C 0.890 176.963 176.000 0.123 0.000 0.977 224 Q CA -0.081 55.808 55.803 0.143 0.000 1.027 224 Q CB 0.189 29.058 28.738 0.218 0.000 1.272 224 Q HN 0.473 nan 8.270 nan 0.000 0.420 225 T N 0.537 115.143 114.554 0.086 0.000 2.624 225 T HA -0.251 4.114 4.350 0.025 0.000 0.268 225 T C 1.667 176.402 174.700 0.057 0.000 1.041 225 T CA 1.800 63.940 62.100 0.066 0.000 1.159 225 T CB 0.142 69.033 68.868 0.039 0.000 0.863 225 T HN 0.259 nan 8.240 nan 0.000 0.434 226 Q N 0.705 120.534 119.800 0.048 0.000 2.291 226 Q HA -0.054 4.301 4.340 0.025 0.000 0.205 226 Q C 1.468 177.493 176.000 0.042 0.000 0.970 226 Q CA 1.136 56.962 55.803 0.038 0.000 0.876 226 Q CB -0.062 28.694 28.738 0.030 0.000 0.935 226 Q HN 0.493 nan 8.270 nan 0.000 0.455 227 D N -1.165 119.270 120.400 0.058 0.000 2.379 227 D HA 0.049 4.704 4.640 0.025 0.000 0.208 227 D C -0.337 175.998 176.300 0.058 0.000 1.065 227 D CA 0.230 54.261 54.000 0.052 0.000 0.848 227 D CB 0.511 41.346 40.800 0.058 0.000 0.949 227 D HN 0.069 nan 8.370 nan 0.000 0.509 228 T N 1.426 116.036 114.554 0.093 0.000 2.794 228 T HA 0.101 4.466 4.350 0.025 0.000 0.296 228 T C 0.201 174.961 174.700 0.100 0.000 0.949 228 T CA -0.189 61.991 62.100 0.134 0.000 1.101 228 T CB 1.893 70.886 68.868 0.209 0.000 0.905 228 T HN -0.023 nan 8.240 nan 0.000 0.516 229 E N 3.054 123.327 120.200 0.123 0.000 2.152 229 E HA 0.329 4.694 4.350 0.025 0.000 0.285 229 E C -1.220 175.412 176.600 0.052 0.000 1.043 229 E CA -0.673 55.790 56.400 0.105 0.000 0.839 229 E CB 0.467 30.281 29.700 0.189 0.000 1.069 229 E HN 0.289 nan 8.360 nan 0.000 0.399 230 L N 6.778 127.942 121.223 -0.100 0.000 2.342 230 L HA 0.254 4.609 4.340 0.025 0.000 0.276 230 L C -0.631 176.008 176.870 -0.385 0.000 0.997 230 L CA -0.809 53.903 54.840 -0.213 0.000 0.838 230 L CB 1.471 43.471 42.059 -0.098 0.000 1.224 230 L HN 0.405 nan 8.230 nan 0.000 0.416 231 V N 1.261 120.734 119.914 -0.736 0.000 3.003 231 V HA 0.423 4.558 4.120 0.025 0.000 0.305 231 V C 0.441 176.312 176.094 -0.371 0.000 1.078 231 V CA -0.806 61.098 62.300 -0.661 0.000 1.083 231 V CB 0.974 32.179 31.823 -1.029 0.000 1.039 231 V HN 0.860 nan 8.190 nan 0.000 0.481 232 E N 1.352 121.407 120.200 -0.242 0.000 2.384 232 E HA 0.129 4.494 4.350 0.025 0.000 0.266 232 E C -0.111 176.436 176.600 -0.089 0.000 1.012 232 E CA -0.308 56.012 56.400 -0.133 0.000 0.901 232 E CB 0.568 30.215 29.700 -0.089 0.000 0.967 232 E HN 0.899 nan 8.360 nan 0.000 0.435 233 T N 5.400 119.940 114.554 -0.024 0.000 2.908 233 T HA 0.037 4.402 4.350 0.025 0.000 0.301 233 T C 0.083 174.854 174.700 0.118 0.000 1.019 233 T CA 0.287 62.436 62.100 0.082 0.000 1.152 233 T CB 0.058 68.989 68.868 0.106 0.000 0.966 233 T HN 0.443 nan 8.240 nan 0.000 0.540 234 R N 2.982 123.588 120.500 0.176 0.000 2.686 234 R HA 0.578 4.934 4.340 0.025 0.000 0.283 234 R C -3.288 173.112 176.300 0.166 0.000 0.978 234 R CA -2.499 53.695 56.100 0.157 0.000 0.897 234 R CB 1.518 31.870 30.300 0.087 0.000 1.192 234 R HN 0.270 nan 8.270 nan 0.000 0.457 235 P HA 0.103 nan 4.420 nan 0.000 0.280 235 P C -0.044 177.139 177.300 -0.195 0.000 1.244 235 P CA -0.250 62.684 63.100 -0.276 0.000 0.784 235 P CB 1.703 33.251 31.700 -0.253 0.000 0.913 236 A N 2.957 125.617 122.820 -0.268 0.000 2.067 236 A HA 0.289 4.624 4.320 0.025 0.000 0.217 236 A C 1.634 179.142 177.584 -0.126 0.000 1.156 236 A CA 1.372 53.323 52.037 -0.144 0.000 0.683 236 A CB -1.264 17.656 19.000 -0.133 0.000 0.808 236 A HN 0.705 nan 8.150 nan 0.000 0.455 237 G N -0.164 108.531 108.800 -0.174 0.000 2.179 237 G HA2 -0.209 3.766 3.960 0.025 0.000 0.220 237 G HA3 -0.209 3.766 3.960 0.025 0.000 0.220 237 G C 0.019 174.851 174.900 -0.113 0.000 0.990 237 G CA 0.646 45.673 45.100 -0.123 0.000 0.646 237 G HN 0.879 nan 8.290 nan 0.000 0.517 238 D N -0.470 119.851 120.400 -0.133 0.000 2.696 238 D HA 0.338 4.994 4.640 0.025 0.000 0.269 238 D C 1.234 177.469 176.300 -0.108 0.000 1.319 238 D CA 0.272 54.214 54.000 -0.098 0.000 0.826 238 D CB -0.271 40.486 40.800 -0.072 0.000 1.086 238 D HN 1.061 nan 8.370 nan 0.000 0.481 239 R N -1.217 119.197 120.500 -0.145 0.000 3.621 239 R HA -0.252 4.103 4.340 0.025 0.000 0.410 239 R C -0.299 175.899 176.300 -0.171 0.000 0.541 239 R CA 1.858 57.889 56.100 -0.115 0.000 1.518 239 R CB -2.968 27.284 30.300 -0.081 0.000 2.022 239 R HN 0.359 nan 8.270 nan 0.000 0.356 240 T N -1.271 113.149 114.554 -0.223 0.000 2.847 240 T HA 0.666 5.031 4.350 0.025 0.000 0.279 240 T C 0.058 174.378 174.700 -0.634 0.000 0.984 240 T CA -0.393 61.582 62.100 -0.208 0.000 0.988 240 T CB 0.882 69.698 68.868 -0.087 0.000 1.040 240 T HN 0.217 nan 8.240 nan 0.000 0.528 241 F N -0.321 119.353 119.950 -0.461 0.000 2.598 241 F HA 0.588 5.130 4.527 0.025 0.000 0.327 241 F C 0.419 175.696 175.800 -0.871 0.000 1.057 241 F CA -1.013 56.603 58.000 -0.639 0.000 0.957 241 F CB 2.321 40.931 39.000 -0.650 0.000 1.278 241 F HN 0.571 nan 8.300 nan 0.000 0.484 242 Q N 1.079 120.783 119.800 -0.159 0.000 2.397 242 Q HA 0.624 4.979 4.340 0.025 0.000 0.275 242 Q C -1.404 174.812 176.000 0.360 0.000 1.090 242 Q CA -1.262 54.644 55.803 0.171 0.000 0.809 242 Q CB 3.737 32.620 28.738 0.242 0.000 1.362 242 Q HN 0.509 nan 8.270 nan 0.000 0.431 243 K N 1.624 122.310 120.400 0.477 0.000 2.562 243 K HA 0.495 4.830 4.320 0.025 0.000 0.267 243 K C -1.922 174.743 176.600 0.108 0.000 0.938 243 K CA -0.628 55.783 56.287 0.206 0.000 0.840 243 K CB 1.987 34.616 32.500 0.216 0.000 1.390 243 K HN 0.741 nan 8.250 nan 0.000 0.428 244 W N 1.012 122.186 121.300 -0.210 0.000 3.031 244 W HA 0.818 5.493 4.660 0.025 0.000 0.337 244 W C -1.803 174.574 176.519 -0.237 0.000 1.187 244 W CA -1.095 55.993 57.345 -0.429 0.000 1.166 244 W CB 1.318 30.115 29.460 -1.105 0.000 1.437 244 W HN 0.656 nan 8.180 nan 0.000 0.551 245 A N 1.540 124.517 122.820 0.262 0.000 2.371 245 A HA 0.881 5.216 4.320 0.025 0.000 0.311 245 A C -1.286 176.669 177.584 0.618 0.000 1.068 245 A CA -0.607 51.645 52.037 0.358 0.000 0.744 245 A CB 1.315 20.436 19.000 0.201 0.000 1.239 245 A HN 1.229 nan 8.150 nan 0.000 0.435 246 A N 1.220 124.358 122.820 0.530 0.000 2.435 246 A HA 0.825 5.160 4.320 0.025 0.000 0.304 246 A C -0.546 177.014 177.584 -0.040 0.000 1.064 246 A CA -0.267 51.899 52.037 0.215 0.000 0.727 246 A CB 1.485 20.511 19.000 0.043 0.000 1.284 246 A HN 2.150 nan 8.150 nan 0.000 0.415 247 V N -0.137 119.516 119.914 -0.434 0.000 2.709 247 V HA 0.755 4.890 4.120 0.025 0.000 0.308 247 V C -0.459 175.347 176.094 -0.481 0.000 1.062 247 V CA -0.859 61.165 62.300 -0.460 0.000 0.901 247 V CB 1.194 32.633 31.823 -0.639 0.000 1.003 247 V HN 0.663 nan 8.190 nan 0.000 0.425 248 V N 5.187 124.910 119.914 -0.319 0.000 2.432 248 V HA 0.561 4.696 4.120 0.025 0.000 0.271 248 V C 0.433 176.323 176.094 -0.341 0.000 1.046 248 V CA 0.041 62.160 62.300 -0.303 0.000 0.945 248 V CB 1.104 32.819 31.823 -0.181 0.000 0.992 248 V HN 1.084 nan 8.190 nan 0.000 0.471 249 V N 3.966 123.625 119.914 -0.424 0.000 2.864 249 V HA 0.754 4.889 4.120 0.025 0.000 0.314 249 V C -2.803 173.180 176.094 -0.184 0.000 1.073 249 V CA -3.017 59.028 62.300 -0.424 0.000 0.956 249 V CB 2.036 33.343 31.823 -0.860 0.000 1.023 249 V HN 0.643 nan 8.190 nan 0.000 0.435 250 P HA 0.230 nan 4.420 nan 0.000 0.267 250 P C -0.148 177.168 177.300 0.027 0.000 1.205 250 P CA 0.322 63.442 63.100 0.033 0.000 0.765 250 P CB 0.484 32.232 31.700 0.079 0.000 0.828 251 S N 2.463 118.183 115.700 0.034 0.000 2.546 251 S HA 0.323 4.808 4.470 0.025 0.000 0.290 251 S C 1.597 176.247 174.600 0.082 0.000 1.290 251 S CA 1.075 59.305 58.200 0.051 0.000 1.069 251 S CB -0.474 62.752 63.200 0.044 0.000 0.846 251 S HN 0.902 nan 8.310 nan 0.000 0.495 252 G N 3.007 111.871 108.800 0.107 0.000 2.213 252 G HA2 -0.215 3.760 3.960 0.025 0.000 0.236 252 G HA3 -0.215 3.760 3.960 0.025 0.000 0.236 252 G C 0.298 175.276 174.900 0.129 0.000 0.991 252 G CA 0.128 45.295 45.100 0.112 0.000 0.629 252 G HN 0.665 nan 8.290 nan 0.000 0.517 253 E N 0.117 120.404 120.200 0.144 0.000 2.501 253 E HA 0.254 4.619 4.350 0.025 0.000 0.200 253 E C 1.600 178.372 176.600 0.287 0.000 1.016 253 E CA 0.033 56.551 56.400 0.197 0.000 0.921 253 E CB 0.215 30.046 29.700 0.218 0.000 1.034 253 E HN 0.517 nan 8.360 nan 0.000 0.468 254 E N 0.961 121.304 120.200 0.239 0.000 2.130 254 E HA -0.205 4.160 4.350 0.025 0.000 0.196 254 E C 1.692 178.514 176.600 0.370 0.000 0.998 254 E CA 1.059 57.625 56.400 0.276 0.000 0.806 254 E CB 0.100 30.018 29.700 0.363 0.000 0.738 254 E HN 0.104 nan 8.360 nan 0.000 0.459 255 Q N -0.236 119.741 119.800 0.295 0.000 2.435 255 Q HA 0.024 4.379 4.340 0.025 0.000 0.207 255 Q C 1.484 177.612 176.000 0.213 0.000 0.956 255 Q CA 0.591 56.538 55.803 0.239 0.000 0.917 255 Q CB 0.125 28.956 28.738 0.156 0.000 0.997 255 Q HN 0.269 nan 8.270 nan 0.000 0.497 256 R N -0.775 119.858 120.500 0.221 0.000 2.307 256 R HA 0.015 4.370 4.340 0.025 0.000 0.199 256 R C -0.148 176.151 176.300 -0.002 0.000 1.000 256 R CA 0.252 56.401 56.100 0.081 0.000 1.023 256 R CB 0.273 30.574 30.300 0.002 0.000 0.908 256 R HN 0.110 nan 8.270 nan 0.000 0.473 257 Y N 0.265 120.673 120.300 0.181 0.000 2.341 257 Y HA 0.223 4.788 4.550 0.025 0.000 0.337 257 Y C 0.406 176.565 175.900 0.432 0.000 1.014 257 Y CA -0.818 57.452 58.100 0.283 0.000 1.111 257 Y CB 1.829 40.367 38.460 0.130 0.000 1.194 257 Y HN -0.133 nan 8.280 nan 0.000 0.462 258 T N -0.477 114.409 114.554 0.554 0.000 2.848 258 T HA 0.406 4.771 4.350 0.025 0.000 0.285 258 T C -0.804 173.859 174.700 -0.062 0.000 0.995 258 T CA -0.831 61.411 62.100 0.235 0.000 0.970 258 T CB 0.935 69.813 68.868 0.017 0.000 0.976 258 T HN 0.762 nan 8.240 nan 0.000 0.441 259 c N 4.004 122.239 118.600 -0.608 0.000 2.369 259 c HA 0.639 5.224 4.570 0.025 0.000 0.358 259 c C -0.468 173.198 174.090 -0.706 0.000 1.274 259 c CA -0.176 55.565 56.329 -0.980 0.000 1.935 259 c CB -1.374 40.365 42.510 -1.285 0.000 2.431 259 c HN 1.028 nan 8.230 nan 0.000 0.545 260 H N 2.931 121.826 119.070 -0.291 0.000 2.505 260 H HA 0.601 5.172 4.556 0.025 0.000 0.338 260 H C -0.491 174.740 175.328 -0.161 0.000 1.057 260 H CA -0.402 55.549 56.048 -0.161 0.000 1.202 260 H CB 1.498 31.203 29.762 -0.095 0.000 1.466 260 H HN 0.497 nan 8.280 nan 0.000 0.499 261 V N 3.677 123.570 119.914 -0.036 0.000 2.495 261 V HA 0.340 4.475 4.120 0.025 0.000 0.298 261 V C -0.405 175.671 176.094 -0.029 0.000 1.031 261 V CA -0.827 61.433 62.300 -0.066 0.000 0.871 261 V CB 1.627 33.396 31.823 -0.091 0.000 0.988 261 V HN 0.769 nan 8.190 nan 0.000 0.432 262 Q N 3.838 123.612 119.800 -0.043 0.000 2.325 262 Q HA 0.575 4.930 4.340 0.025 0.000 0.270 262 Q C -1.110 174.883 176.000 -0.011 0.000 1.020 262 Q CA -0.482 55.305 55.803 -0.026 0.000 0.785 262 Q CB 2.285 30.999 28.738 -0.040 0.000 1.259 262 Q HN 0.823 nan 8.270 nan 0.000 0.452 263 H N 1.288 120.299 119.070 -0.097 0.000 3.038 263 H HA 0.046 4.617 4.556 0.025 0.000 0.362 263 H C -0.027 175.277 175.328 -0.041 0.000 1.167 263 H CA -0.214 55.775 56.048 -0.098 0.000 1.197 263 H CB 1.843 31.522 29.762 -0.138 0.000 1.840 263 H HN 0.899 nan 8.280 nan 0.000 0.540 264 E N 1.974 121.911 120.200 -0.438 0.000 2.268 264 E HA -0.046 4.319 4.350 0.025 0.000 0.195 264 E C 1.259 177.874 176.600 0.025 0.000 0.995 264 E CA 1.184 57.470 56.400 -0.189 0.000 0.836 264 E CB -0.078 29.478 29.700 -0.241 0.000 0.763 264 E HN 0.647 nan 8.360 nan 0.000 0.491 265 G N 1.020 109.988 108.800 0.281 0.000 2.744 265 G HA2 0.049 4.024 3.960 0.025 0.000 0.211 265 G HA3 0.049 4.024 3.960 0.025 0.000 0.211 265 G C 0.533 175.552 174.900 0.198 0.000 1.143 265 G CA -0.222 45.062 45.100 0.307 0.000 0.788 265 G HN 0.113 nan 8.290 nan 0.000 0.534 266 L N 0.827 122.154 121.223 0.172 0.000 2.290 266 L HA 0.242 4.597 4.340 0.025 0.000 0.284 266 L C -1.007 175.902 176.870 0.066 0.000 1.078 266 L CA -1.704 53.196 54.840 0.100 0.000 0.815 266 L CB 1.804 43.912 42.059 0.082 0.000 1.162 266 L HN -0.054 nan 8.230 nan 0.000 0.435 267 P HA -0.112 nan 4.420 nan 0.000 0.216 267 P C -0.455 176.863 177.300 0.031 0.000 1.153 267 P CA 1.464 64.588 63.100 0.040 0.000 0.858 267 P CB 0.246 31.968 31.700 0.036 0.000 0.789 268 K N -1.979 118.439 120.400 0.031 0.000 2.508 268 K HA 0.400 4.735 4.320 0.025 0.000 0.260 268 K C -2.891 173.725 176.600 0.026 0.000 0.949 268 K CA -2.310 53.992 56.287 0.025 0.000 0.834 268 K CB 1.717 34.231 32.500 0.022 0.000 1.365 268 K HN -0.278 nan 8.250 nan 0.000 0.437 269 P HA 0.041 nan 4.420 nan 0.000 0.265 269 P C -0.837 176.481 177.300 0.029 0.000 1.193 269 P CA 0.135 63.250 63.100 0.025 0.000 0.765 269 P CB 0.411 32.128 31.700 0.028 0.000 0.823 270 L N 2.456 123.687 121.223 0.014 0.000 2.343 270 L HA 0.453 4.808 4.340 0.025 0.000 0.275 270 L C 0.485 177.327 176.870 -0.046 0.000 1.056 270 L CA -0.247 54.588 54.840 -0.010 0.000 0.804 270 L CB 1.199 43.244 42.059 -0.024 0.000 1.203 270 L HN 0.260 nan 8.230 nan 0.000 0.440 271 T N 3.665 118.172 114.554 -0.079 0.000 2.815 271 T HA 0.642 5.007 4.350 0.025 0.000 0.289 271 T C -0.488 174.111 174.700 -0.169 0.000 1.000 271 T CA -0.419 61.548 62.100 -0.222 0.000 0.958 271 T CB 1.153 69.946 68.868 -0.126 0.000 0.944 271 T HN 0.133 nan 8.240 nan 0.000 0.442 272 L N 3.105 124.190 121.223 -0.230 0.000 2.342 272 L HA 0.700 5.055 4.340 0.025 0.000 0.271 272 L C 0.399 177.254 176.870 -0.026 0.000 1.008 272 L CA -0.676 54.104 54.840 -0.099 0.000 0.818 272 L CB 1.753 43.759 42.059 -0.088 0.000 1.296 272 L HN 0.413 nan 8.230 nan 0.000 0.427 273 R N -0.087 120.474 120.500 0.101 0.000 2.912 273 R HA 0.359 4.714 4.340 0.025 0.000 0.262 273 R C -1.580 174.918 176.300 0.330 0.000 1.057 273 R CA -0.897 55.348 56.100 0.243 0.000 0.981 273 R CB 1.579 31.987 30.300 0.180 0.000 1.201 273 R HN 0.572 nan 8.270 nan 0.000 0.484 274 W N 2.598 124.032 121.300 0.224 0.000 2.308 274 W HA 0.048 4.723 4.660 0.025 0.000 0.324 274 W C -0.560 176.018 176.519 0.098 0.000 1.387 274 W CA -0.001 57.447 57.345 0.171 0.000 1.250 274 W CB 0.653 30.208 29.460 0.157 0.000 1.257 274 W HN 0.279 nan 8.180 nan 0.000 0.554 275 E N 7.681 127.684 120.200 -0.328 0.000 2.070 275 E HA 0.222 4.587 4.350 0.025 0.000 0.261 275 E C -1.748 174.341 176.600 -0.851 0.000 0.926 275 E CA -1.598 54.522 56.400 -0.468 0.000 0.760 275 E CB 0.388 29.988 29.700 -0.166 0.000 1.133 275 E HN 0.331 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.424 63.100 -1.126 0.000 0.800 276 P CB 0.000 31.080 31.700 -1.034 0.000 0.726