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 3bw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL 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 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.724 174.900 -0.293 0.000 0.946 1 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 2 S N 0.703 116.196 115.700 -0.344 0.000 2.554 2 S HA 0.730 5.214 4.470 0.023 0.000 0.278 2 S C -0.826 173.502 174.600 -0.454 0.000 1.242 2 S CA -0.466 57.571 58.200 -0.273 0.000 1.051 2 S CB 0.701 63.823 63.200 -0.130 0.000 0.986 2 S HN 0.492 nan 8.310 nan 0.000 0.502 3 H N 0.605 119.694 119.070 0.032 0.000 2.865 3 H HA 0.651 5.222 4.556 0.024 0.000 0.372 3 H C -0.524 174.845 175.328 0.069 0.000 1.173 3 H CA -0.628 55.450 56.048 0.050 0.000 1.147 3 H CB 2.062 31.849 29.762 0.041 0.000 1.805 3 H HN 0.702 nan 8.280 nan 0.000 0.553 4 S N 1.270 117.106 115.700 0.227 0.000 2.564 4 S HA 0.620 5.104 4.470 0.023 0.000 0.274 4 S C -0.678 174.047 174.600 0.208 0.000 1.124 4 S CA -0.961 57.349 58.200 0.183 0.000 0.869 4 S CB 2.757 66.038 63.200 0.135 0.000 1.105 4 S HN 0.588 nan 8.310 nan 0.000 0.472 5 M N 2.074 121.794 119.600 0.199 0.000 2.393 5 M HA 0.668 5.162 4.480 0.023 0.000 0.316 5 M C -1.418 174.947 176.300 0.110 0.000 1.087 5 M CA -0.390 55.042 55.300 0.220 0.000 0.937 5 M CB 1.502 34.278 32.600 0.293 0.000 1.668 5 M HN 0.759 nan 8.290 nan 0.000 0.438 6 R N 3.217 123.701 120.500 -0.026 0.000 2.651 6 R HA 0.426 4.779 4.340 0.023 0.000 0.278 6 R C -2.122 173.773 176.300 -0.675 0.000 1.010 6 R CA -0.573 55.303 56.100 -0.374 0.000 0.896 6 R CB 1.887 31.831 30.300 -0.594 0.000 1.211 6 R HN 0.727 nan 8.270 nan 0.000 0.456 7 Y N 1.350 121.186 120.300 -0.773 0.000 2.387 7 Y HA 0.501 5.064 4.550 0.022 0.000 0.336 7 Y C -0.159 175.195 175.900 -0.910 0.000 1.067 7 Y CA -0.460 57.215 58.100 -0.708 0.000 1.114 7 Y CB 1.556 39.535 38.460 -0.802 0.000 1.208 7 Y HN 0.374 nan 8.280 nan 0.000 0.458 8 F N 3.079 123.022 119.950 -0.012 0.000 2.499 8 F HA 0.419 4.960 4.527 0.022 0.000 0.333 8 F C -1.163 174.713 175.800 0.126 0.000 1.138 8 F CA -1.080 56.911 58.000 -0.015 0.000 0.945 8 F CB 0.866 39.868 39.000 0.004 0.000 1.181 8 F HN 0.296 nan 8.300 nan 0.000 0.435 9 Y N 1.117 121.450 120.300 0.055 0.000 2.360 9 Y HA 0.592 5.156 4.550 0.023 0.000 0.337 9 Y C 0.163 175.923 175.900 -0.233 0.000 1.039 9 Y CA -1.975 55.989 58.100 -0.226 0.000 1.109 9 Y CB 1.982 40.320 38.460 -0.202 0.000 1.201 9 Y HN 0.369 nan 8.280 nan 0.000 0.458 10 T N 2.525 116.932 114.554 -0.245 0.000 2.840 10 T HA 0.754 5.118 4.350 0.023 0.000 0.287 10 T C -0.704 173.875 174.700 -0.203 0.000 0.991 10 T CA -0.702 61.311 62.100 -0.146 0.000 0.964 10 T CB 1.179 69.987 68.868 -0.099 0.000 0.954 10 T HN 0.692 nan 8.240 nan 0.000 0.438 11 A N 4.167 126.973 122.820 -0.023 0.000 2.318 11 A HA 0.858 5.192 4.320 0.023 0.000 0.317 11 A C -0.512 177.149 177.584 0.128 0.000 1.159 11 A CA -0.780 51.328 52.037 0.118 0.000 0.799 11 A CB 1.042 20.227 19.000 0.308 0.000 1.194 11 A HN 0.870 nan 8.150 nan 0.000 0.479 12 M N 3.442 123.104 119.600 0.103 0.000 2.326 12 M HA 0.489 4.983 4.480 0.023 0.000 0.306 12 M C -0.125 176.227 176.300 0.088 0.000 1.054 12 M CA -0.351 54.996 55.300 0.078 0.000 0.922 12 M CB 1.874 34.490 32.600 0.026 0.000 1.632 12 M HN 0.829 nan 8.290 nan 0.000 0.436 13 S N 4.508 120.265 115.700 0.096 0.000 2.652 13 S HA 0.732 5.215 4.470 0.023 0.000 0.270 13 S C -0.437 174.187 174.600 0.040 0.000 1.243 13 S CA -0.740 57.513 58.200 0.087 0.000 0.999 13 S CB 1.057 64.333 63.200 0.127 0.000 0.973 13 S HN 0.909 nan 8.310 nan 0.000 0.544 14 R N -0.944 119.577 120.500 0.035 0.000 2.994 14 R HA 0.328 4.682 4.340 0.023 0.000 0.219 14 R C -3.484 172.825 176.300 0.015 0.000 1.645 14 R CA -1.319 54.787 56.100 0.010 0.000 1.362 14 R CB -0.415 29.889 30.300 0.006 0.000 1.572 14 R HN 0.347 nan 8.270 nan 0.000 0.659 15 P HA 0.064 nan 4.420 nan 0.000 0.264 15 P C 0.961 178.268 177.300 0.012 0.000 1.193 15 P CA 1.665 64.778 63.100 0.022 0.000 0.763 15 P CB 0.991 32.707 31.700 0.028 0.000 0.810 16 G N 3.106 111.913 108.800 0.013 0.000 2.195 16 G HA2 -0.279 3.694 3.960 0.023 0.000 0.246 16 G HA3 -0.279 3.694 3.960 0.023 0.000 0.246 16 G C 0.619 175.522 174.900 0.006 0.000 0.984 16 G CA -0.306 44.798 45.100 0.008 0.000 0.633 16 G HN 0.567 nan 8.290 nan 0.000 0.525 17 R N 0.244 120.749 120.500 0.007 0.000 2.727 17 R HA 0.504 4.858 4.340 0.023 0.000 0.410 17 R C 0.994 177.300 176.300 0.010 0.000 1.101 17 R CA 0.396 56.499 56.100 0.005 0.000 1.045 17 R CB 0.685 30.985 30.300 -0.000 0.000 1.380 17 R HN 1.488 nan 8.270 nan 0.000 0.587 18 G N 1.005 109.813 108.800 0.014 0.000 2.660 18 G HA2 -0.200 3.773 3.960 0.023 0.000 0.247 18 G HA3 -0.200 3.773 3.960 0.023 0.000 0.247 18 G C -0.790 174.127 174.900 0.028 0.000 1.328 18 G CA -0.899 44.212 45.100 0.019 0.000 0.884 18 G HN 0.116 nan 8.290 nan 0.000 0.531 19 E N 0.879 121.099 120.200 0.035 0.000 2.349 19 E HA 0.422 4.786 4.350 0.023 0.000 0.262 19 E C -2.003 174.635 176.600 0.062 0.000 1.088 19 E CA -1.350 55.079 56.400 0.048 0.000 0.899 19 E CB 0.469 30.198 29.700 0.049 0.000 1.044 19 E HN 0.235 nan 8.360 nan 0.000 0.420 20 P HA -0.032 nan 4.420 nan 0.000 0.264 20 P C -0.091 177.282 177.300 0.121 0.000 1.183 20 P CA 0.435 63.596 63.100 0.102 0.000 0.763 20 P CB 0.398 32.177 31.700 0.132 0.000 0.807 21 R N 3.409 123.970 120.500 0.101 0.000 2.490 21 R HA 0.357 4.711 4.340 0.023 0.000 0.280 21 R C -1.054 175.350 176.300 0.173 0.000 1.077 21 R CA -0.255 55.908 56.100 0.105 0.000 1.065 21 R CB 0.106 30.430 30.300 0.039 0.000 1.003 21 R HN 0.392 nan 8.270 nan 0.000 0.470 22 F N 6.273 126.247 119.950 0.039 0.000 2.518 22 F HA 0.449 4.989 4.527 0.022 0.000 0.323 22 F C -1.033 174.783 175.800 0.026 0.000 1.129 22 F CA -0.958 57.056 58.000 0.023 0.000 0.920 22 F CB 1.056 40.084 39.000 0.047 0.000 1.160 22 F HN 0.436 nan 8.300 nan 0.000 0.440 23 I N 3.628 123.789 120.570 -0.683 0.000 2.533 23 I HA 0.922 5.106 4.170 0.023 0.000 0.290 23 I C -1.233 174.420 176.117 -0.773 0.000 1.056 23 I CA -0.972 60.027 61.300 -0.502 0.000 1.057 23 I CB 1.865 39.712 38.000 -0.255 0.000 1.240 23 I HN 0.697 nan 8.210 nan 0.000 0.423 24 A N 5.552 128.042 122.820 -0.550 0.000 2.355 24 A HA 0.903 5.237 4.320 0.023 0.000 0.317 24 A C -0.493 176.992 177.584 -0.164 0.000 1.094 24 A CA -0.624 51.171 52.037 -0.403 0.000 0.764 24 A CB 1.733 20.226 19.000 -0.845 0.000 1.230 24 A HN 1.199 nan 8.150 nan 0.000 0.448 25 V N -0.493 119.464 119.914 0.072 0.000 2.914 25 V HA 0.996 5.130 4.120 0.023 0.000 0.314 25 V C 0.080 176.238 176.094 0.106 0.000 1.084 25 V CA -0.182 62.154 62.300 0.059 0.000 0.963 25 V CB 1.593 33.485 31.823 0.114 0.000 1.025 25 V HN 1.465 nan 8.190 nan 0.000 0.432 26 G N 1.516 110.167 108.800 -0.248 0.000 2.513 26 G HA2 0.691 4.665 3.960 0.023 0.000 0.317 26 G HA3 0.691 4.665 3.960 0.023 0.000 0.317 26 G C -1.934 172.682 174.900 -0.474 0.000 1.277 26 G CA -0.576 44.119 45.100 -0.675 0.000 0.955 26 G HN 0.659 nan 8.290 nan 0.000 0.484 27 Y N 0.461 120.749 120.300 -0.020 0.000 2.485 27 Y HA 0.557 5.122 4.550 0.024 0.000 0.345 27 Y C -0.012 176.186 175.900 0.498 0.000 0.998 27 Y CA -0.811 57.498 58.100 0.349 0.000 1.059 27 Y CB 2.867 41.535 38.460 0.346 0.000 1.234 27 Y HN 0.358 nan 8.280 nan 0.000 0.461 28 V N 4.064 124.375 119.914 0.662 0.000 2.409 28 V HA 0.294 4.428 4.120 0.023 0.000 0.291 28 V C -0.299 176.065 176.094 0.449 0.000 1.020 28 V CA -0.837 61.724 62.300 0.435 0.000 0.848 28 V CB 0.892 32.866 31.823 0.250 0.000 0.990 28 V HN 0.972 nan 8.190 nan 0.000 0.430 29 D N 3.325 123.946 120.400 0.368 0.000 3.452 29 D HA -0.239 4.415 4.640 0.023 0.000 0.164 29 D C 0.446 176.978 176.300 0.386 0.000 1.074 29 D CA 1.648 55.840 54.000 0.319 0.000 1.069 29 D CB -0.277 40.726 40.800 0.339 0.000 0.527 29 D HN 0.695 nan 8.370 nan 0.000 0.558 30 D N 0.550 121.195 120.400 0.408 0.000 2.395 30 D HA 0.114 4.767 4.640 0.023 0.000 0.226 30 D C 0.157 176.906 176.300 0.749 0.000 1.146 30 D CA 0.388 54.687 54.000 0.497 0.000 0.830 30 D CB 0.117 41.090 40.800 0.289 0.000 0.958 30 D HN 0.143 nan 8.370 nan 0.000 0.501 31 T N 0.032 115.006 114.554 0.700 0.000 2.791 31 T HA 0.160 4.524 4.350 0.023 0.000 0.288 31 T C -0.414 174.436 174.700 0.250 0.000 0.999 31 T CA -0.650 61.749 62.100 0.499 0.000 0.952 31 T CB 1.619 70.788 68.868 0.501 0.000 0.938 31 T HN -0.113 nan 8.240 nan 0.000 0.444 32 Q N 3.676 123.349 119.800 -0.211 0.000 2.327 32 Q HA 0.349 4.703 4.340 0.023 0.000 0.254 32 Q C -0.107 175.774 176.000 -0.197 0.000 0.952 32 Q CA -0.212 55.176 55.803 -0.692 0.000 0.884 32 Q CB 0.414 28.678 28.738 -0.789 0.000 1.224 32 Q HN 0.868 nan 8.270 nan 0.000 0.422 33 F N 1.912 121.673 119.950 -0.315 0.000 2.831 33 F HA 0.483 5.023 4.527 0.021 0.000 0.334 33 F C -0.676 175.012 175.800 -0.188 0.000 1.071 33 F CA -0.448 57.338 58.000 -0.357 0.000 1.172 33 F CB 0.603 39.254 39.000 -0.583 0.000 1.054 33 F HN 0.266 nan 8.300 nan 0.000 0.572 34 V N 1.813 121.384 119.914 -0.571 0.000 3.188 34 V HA 0.746 4.880 4.120 0.023 0.000 0.305 34 V C -1.511 174.487 176.094 -0.159 0.000 1.232 34 V CA -0.883 61.286 62.300 -0.218 0.000 1.043 34 V CB 2.626 34.353 31.823 -0.161 0.000 1.068 34 V HN 0.527 nan 8.190 nan 0.000 0.439 35 R N 3.094 123.587 120.500 -0.011 0.000 2.739 35 R HA 0.764 5.118 4.340 0.023 0.000 0.271 35 R C -2.241 174.092 176.300 0.054 0.000 1.010 35 R CA -0.655 55.422 56.100 -0.039 0.000 0.897 35 R CB 2.003 32.256 30.300 -0.078 0.000 1.236 35 R HN 0.655 nan 8.270 nan 0.000 0.466 36 F N 1.241 121.058 119.950 -0.221 0.000 2.596 36 F HA 0.456 4.996 4.527 0.021 0.000 0.311 36 F C -1.888 173.821 175.800 -0.152 0.000 1.116 36 F CA -0.574 57.326 58.000 -0.167 0.000 0.957 36 F CB 2.482 41.295 39.000 -0.312 0.000 1.250 36 F HN 0.729 nan 8.300 nan 0.000 0.444 37 D N 2.573 122.535 120.400 -0.729 0.000 2.686 37 D HA 0.196 4.850 4.640 0.023 0.000 0.249 37 D C 0.393 176.354 176.300 -0.566 0.000 1.260 37 D CA 0.028 53.773 54.000 -0.427 0.000 0.910 37 D CB 2.115 42.758 40.800 -0.261 0.000 1.323 37 D HN 0.512 nan 8.370 nan 0.000 0.561 38 S N 2.410 117.988 115.700 -0.203 0.000 2.469 38 S HA -0.142 4.341 4.470 0.023 0.000 0.238 38 S C 1.003 175.559 174.600 -0.072 0.000 0.998 38 S CA 0.747 58.920 58.200 -0.046 0.000 0.957 38 S CB 0.076 63.419 63.200 0.238 0.000 0.764 38 S HN 0.384 nan 8.310 nan 0.000 0.514 39 D N 2.075 122.423 120.400 -0.087 0.000 2.355 39 D HA 0.386 5.039 4.640 0.023 0.000 0.218 39 D C 0.894 177.135 176.300 -0.098 0.000 1.004 39 D CA 0.502 54.461 54.000 -0.070 0.000 0.880 39 D CB -0.073 40.694 40.800 -0.054 0.000 0.911 39 D HN 0.616 nan 8.370 nan 0.000 0.528 40 A N 0.353 123.079 122.820 -0.157 0.000 2.448 40 A HA 0.426 4.759 4.320 0.023 0.000 0.239 40 A C 1.689 179.212 177.584 -0.103 0.000 1.080 40 A CA 0.401 52.351 52.037 -0.145 0.000 0.779 40 A CB 0.462 19.339 19.000 -0.205 0.000 1.026 40 A HN 0.147 nan 8.150 nan 0.000 0.499 41 A N 1.006 123.778 122.820 -0.079 0.000 1.883 41 A HA 0.075 4.409 4.320 0.023 0.000 0.217 41 A C 1.230 178.785 177.584 -0.048 0.000 1.186 41 A CA 1.988 53.992 52.037 -0.054 0.000 0.624 41 A CB -0.384 18.588 19.000 -0.046 0.000 0.822 41 A HN 0.916 nan 8.150 nan 0.000 0.444 42 S N 0.905 116.570 115.700 -0.057 0.000 2.542 42 S HA 0.468 4.951 4.470 0.023 0.000 0.245 42 S C -2.934 171.629 174.600 -0.061 0.000 1.325 42 S CA -1.018 57.159 58.200 -0.039 0.000 1.176 42 S CB 1.200 64.386 63.200 -0.023 0.000 1.045 42 S HN 0.158 nan 8.310 nan 0.000 0.481 43 P HA 0.233 nan 4.420 nan 0.000 0.267 43 P C -0.222 177.061 177.300 -0.028 0.000 1.209 43 P CA -0.064 62.906 63.100 -0.217 0.000 0.763 43 P CB 0.349 31.888 31.700 -0.269 0.000 0.816 44 R N 0.240 120.718 120.500 -0.036 0.000 2.710 44 R HA 0.546 4.900 4.340 0.023 0.000 0.270 44 R C -1.234 175.262 176.300 0.325 0.000 1.021 44 R CA -0.866 55.380 56.100 0.243 0.000 0.889 44 R CB 0.154 30.539 30.300 0.141 0.000 1.243 44 R HN 0.111 nan 8.270 nan 0.000 0.464 45 T N 1.865 116.753 114.554 0.556 0.000 2.853 45 T HA 0.118 4.482 4.350 0.023 0.000 0.298 45 T C -0.405 174.506 174.700 0.352 0.000 0.978 45 T CA 0.039 62.492 62.100 0.589 0.000 1.152 45 T CB 0.451 69.763 68.868 0.740 0.000 0.914 45 T HN 0.381 nan 8.240 nan 0.000 0.539 46 E N 3.942 124.264 120.200 0.204 0.000 2.227 46 E HA 0.338 4.701 4.350 0.023 0.000 0.268 46 E C -2.442 174.171 176.600 0.022 0.000 0.907 46 E CA -2.506 53.869 56.400 -0.042 0.000 0.786 46 E CB 1.752 31.405 29.700 -0.079 0.000 1.191 46 E HN 0.352 nan 8.360 nan 0.000 0.411 47 P HA 0.157 nan 4.420 nan 0.000 0.275 47 P C -0.214 177.046 177.300 -0.067 0.000 1.227 47 P CA -0.292 62.819 63.100 0.018 0.000 0.781 47 P CB 1.025 32.669 31.700 -0.095 0.000 0.906 48 R N 0.691 121.138 120.500 -0.089 0.000 2.531 48 R HA 0.491 4.844 4.340 0.023 0.000 0.316 48 R C 0.054 176.241 176.300 -0.188 0.000 0.955 48 R CA -0.231 55.786 56.100 -0.139 0.000 1.120 48 R CB 0.772 30.981 30.300 -0.152 0.000 1.361 48 R HN 0.550 nan 8.270 nan 0.000 0.534 49 A N 0.928 123.571 122.820 -0.295 0.000 2.486 49 A HA 0.618 4.952 4.320 0.023 0.000 0.300 49 A C -2.303 174.977 177.584 -0.506 0.000 1.048 49 A CA -1.246 50.514 52.037 -0.462 0.000 0.696 49 A CB 2.005 20.509 19.000 -0.825 0.000 1.278 49 A HN -0.195 nan 8.150 nan 0.000 0.405 50 P HA -0.115 nan 4.420 nan 0.000 0.218 50 P C 1.300 178.550 177.300 -0.084 0.000 1.149 50 P CA 1.339 64.355 63.100 -0.141 0.000 0.817 50 P CB -0.022 31.666 31.700 -0.021 0.000 0.785 51 W N -1.293 120.029 121.300 0.037 0.000 2.699 51 W HA 0.092 4.766 4.660 0.022 0.000 0.249 51 W C 1.069 177.613 176.519 0.043 0.000 1.280 51 W CA -0.044 57.319 57.345 0.030 0.000 1.345 51 W CB -1.176 28.288 29.460 0.005 0.000 1.128 51 W HN -0.059 nan 8.180 nan 0.000 0.642 52 I N 1.498 121.951 120.570 -0.195 0.000 3.427 52 I HA -0.024 4.160 4.170 0.023 0.000 0.288 52 I C 2.182 178.420 176.117 0.202 0.000 1.249 52 I CA 0.854 62.133 61.300 -0.036 0.000 1.421 52 I CB -0.208 37.683 38.000 -0.183 0.000 1.086 52 I HN -0.156 nan 8.210 nan 0.000 0.448 53 E N 0.411 120.706 120.200 0.158 0.000 2.209 53 E HA -0.299 4.064 4.350 0.023 0.000 0.196 53 E C 1.825 178.571 176.600 0.244 0.000 0.993 53 E CA 1.389 57.913 56.400 0.206 0.000 0.819 53 E CB -0.177 29.559 29.700 0.062 0.000 0.745 53 E HN 0.701 nan 8.360 nan 0.000 0.477 54 Q N 0.965 120.878 119.800 0.188 0.000 2.436 54 Q HA -0.039 4.314 4.340 0.023 0.000 0.209 54 Q C 0.132 176.235 176.000 0.173 0.000 0.965 54 Q CA 0.507 56.408 55.803 0.164 0.000 0.910 54 Q CB 0.034 28.853 28.738 0.135 0.000 0.980 54 Q HN 0.052 nan 8.270 nan 0.000 0.491 55 E N 1.767 122.062 120.200 0.159 0.000 2.398 55 E HA 0.168 4.532 4.350 0.023 0.000 0.263 55 E C 0.275 177.024 176.600 0.248 0.000 1.046 55 E CA 0.523 56.928 56.400 0.007 0.000 0.908 55 E CB 0.690 29.965 29.700 -0.708 0.000 0.963 55 E HN 0.364 nan 8.360 nan 0.000 0.431 56 G N 2.308 111.231 108.800 0.205 0.000 2.621 56 G HA2 0.167 4.141 3.960 0.023 0.000 0.271 56 G HA3 0.167 4.141 3.960 0.023 0.000 0.271 56 G C -1.439 173.704 174.900 0.405 0.000 1.236 56 G CA -0.880 44.390 45.100 0.283 0.000 0.958 56 G HN 0.306 nan 8.290 nan 0.000 0.512 57 P HA -0.145 nan 4.420 nan 0.000 0.216 57 P C 1.288 178.757 177.300 0.283 0.000 1.150 57 P CA 1.409 64.720 63.100 0.351 0.000 0.837 57 P CB 0.231 32.060 31.700 0.215 0.000 0.786 58 E N -0.681 119.645 120.200 0.209 0.000 2.051 58 E HA -0.243 4.120 4.350 0.023 0.000 0.192 58 E C 2.198 178.871 176.600 0.122 0.000 0.991 58 E CA 0.836 57.325 56.400 0.149 0.000 0.799 58 E CB -0.785 28.993 29.700 0.131 0.000 0.748 58 E HN 0.110 nan 8.360 nan 0.000 0.449 59 Y N -0.196 120.096 120.300 -0.013 0.000 2.069 59 Y HA -0.306 4.257 4.550 0.021 0.000 0.278 59 Y C 1.726 177.463 175.900 -0.272 0.000 1.175 59 Y CA 2.490 60.464 58.100 -0.210 0.000 1.134 59 Y CB -0.515 37.726 38.460 -0.365 0.000 0.965 59 Y HN 0.178 nan 8.280 nan 0.000 0.498 60 W N 1.107 122.556 121.300 0.248 0.000 2.378 60 W HA -0.191 4.479 4.660 0.016 0.000 0.313 60 W C 2.734 179.274 176.519 0.035 0.000 1.197 60 W CA 1.368 58.805 57.345 0.153 0.000 1.304 60 W CB -0.846 28.735 29.460 0.202 0.000 1.148 60 W HN 0.280 nan 8.180 nan 0.000 0.494 61 D N 0.896 121.446 120.400 0.250 0.000 2.123 61 D HA -0.250 4.404 4.640 0.023 0.000 0.196 61 D C 2.047 178.357 176.300 0.016 0.000 0.992 61 D CA 1.510 55.592 54.000 0.136 0.000 0.833 61 D CB -0.628 40.240 40.800 0.113 0.000 0.954 61 D HN 0.197 nan 8.370 nan 0.000 0.455 62 R N 0.621 121.082 120.500 -0.064 0.000 2.066 62 R HA -0.089 4.264 4.340 0.023 0.000 0.232 62 R C 2.352 178.461 176.300 -0.319 0.000 1.131 62 R CA 1.052 57.046 56.100 -0.176 0.000 0.955 62 R CB -0.249 29.937 30.300 -0.190 0.000 0.851 62 R HN 0.225 nan 8.270 nan 0.000 0.432 63 N N -0.366 118.083 118.700 -0.419 0.000 2.094 63 N HA -0.163 4.591 4.740 0.023 0.000 0.191 63 N C 1.511 176.750 175.510 -0.452 0.000 1.023 63 N CA 2.182 54.893 53.050 -0.566 0.000 0.857 63 N CB -0.210 38.047 38.487 -0.383 0.000 1.013 63 N HN 0.285 nan 8.380 nan 0.000 0.426 64 T N 1.384 115.886 114.554 -0.086 0.000 2.746 64 T HA -0.156 4.208 4.350 0.023 0.000 0.267 64 T C 1.938 176.570 174.700 -0.113 0.000 1.039 64 T CA 0.948 63.080 62.100 0.053 0.000 1.142 64 T CB -0.183 68.812 68.868 0.213 0.000 0.866 64 T HN 0.294 nan 8.240 nan 0.000 0.444 65 Q N 0.829 120.543 119.800 -0.143 0.000 2.050 65 Q HA -0.101 4.252 4.340 0.023 0.000 0.202 65 Q C 2.348 178.188 176.000 -0.268 0.000 0.980 65 Q CA 1.493 57.201 55.803 -0.157 0.000 0.840 65 Q CB -0.494 28.165 28.738 -0.131 0.000 0.898 65 Q HN 0.538 nan 8.270 nan 0.000 0.424 66 I N 0.291 120.618 120.570 -0.405 0.000 2.163 66 I HA -0.286 3.898 4.170 0.023 0.000 0.243 66 I C 2.080 177.877 176.117 -0.533 0.000 1.085 66 I CA 1.244 62.242 61.300 -0.504 0.000 1.347 66 I CB -0.354 37.233 38.000 -0.688 0.000 1.044 66 I HN 0.115 nan 8.210 nan 0.000 0.408 67 F N 1.010 120.635 119.950 -0.542 0.000 2.293 67 F HA -0.118 4.422 4.527 0.022 0.000 0.300 67 F C 2.372 177.600 175.800 -0.953 0.000 1.086 67 F CA 1.015 58.475 58.000 -0.899 0.000 1.375 67 F CB -0.828 37.325 39.000 -1.412 0.000 1.045 67 F HN -0.055 nan 8.300 nan 0.000 0.516 68 K N -0.393 119.732 120.400 -0.459 0.000 2.057 68 K HA -0.103 4.231 4.320 0.023 0.000 0.206 68 K C 2.038 178.512 176.600 -0.210 0.000 1.050 68 K CA 1.764 57.933 56.287 -0.197 0.000 0.935 68 K CB -0.549 31.927 32.500 -0.040 0.000 0.715 68 K HN 0.148 nan 8.250 nan 0.000 0.439 69 T N 1.528 115.945 114.554 -0.228 0.000 2.684 69 T HA -0.126 4.238 4.350 0.023 0.000 0.267 69 T C 1.616 176.172 174.700 -0.241 0.000 1.036 69 T CA 1.188 63.171 62.100 -0.195 0.000 1.148 69 T CB -0.260 68.501 68.868 -0.178 0.000 0.863 69 T HN 0.234 nan 8.240 nan 0.000 0.436 70 N N 0.601 119.086 118.700 -0.358 0.000 2.149 70 N HA -0.099 4.655 4.740 0.023 0.000 0.188 70 N C 2.002 177.148 175.510 -0.607 0.000 1.019 70 N CA 1.429 54.221 53.050 -0.429 0.000 0.857 70 N CB -0.384 37.728 38.487 -0.624 0.000 0.997 70 N HN 0.374 nan 8.380 nan 0.000 0.426 71 T N 1.281 115.366 114.554 -0.782 0.000 2.665 71 T HA -0.225 4.138 4.350 0.023 0.000 0.268 71 T C 1.939 176.568 174.700 -0.119 0.000 1.035 71 T CA 1.407 63.245 62.100 -0.438 0.000 1.151 71 T CB -0.246 68.556 68.868 -0.110 0.000 0.862 71 T HN 0.396 nan 8.240 nan 0.000 0.438 72 Q N 0.231 119.964 119.800 -0.111 0.000 2.020 72 Q HA -0.144 4.210 4.340 0.023 0.000 0.202 72 Q C 2.357 178.332 176.000 -0.042 0.000 0.982 72 Q CA 1.878 57.650 55.803 -0.051 0.000 0.838 72 Q CB -0.309 28.393 28.738 -0.059 0.000 0.899 72 Q HN 0.448 nan 8.270 nan 0.000 0.423 73 T N -0.122 114.386 114.554 -0.077 0.000 2.720 73 T HA -0.187 4.177 4.350 0.023 0.000 0.268 73 T C 1.330 175.952 174.700 -0.129 0.000 1.037 73 T CA 1.609 63.642 62.100 -0.110 0.000 1.144 73 T CB -0.463 68.311 68.868 -0.156 0.000 0.864 73 T HN 0.386 nan 8.240 nan 0.000 0.444 74 Y N 1.221 121.513 120.300 -0.013 0.000 2.373 74 Y HA 0.020 4.583 4.550 0.023 0.000 0.293 74 Y C 2.630 178.575 175.900 0.075 0.000 1.129 74 Y CA 0.688 58.840 58.100 0.088 0.000 1.226 74 Y CB -0.153 38.438 38.460 0.219 0.000 1.000 74 Y HN 0.073 nan 8.280 nan 0.000 0.549 75 R N -0.329 120.263 120.500 0.152 0.000 2.081 75 R HA -0.188 4.166 4.340 0.023 0.000 0.235 75 R C 2.050 178.372 176.300 0.037 0.000 1.131 75 R CA 1.632 57.792 56.100 0.099 0.000 0.960 75 R CB -0.222 30.122 30.300 0.072 0.000 0.856 75 R HN 0.169 nan 8.270 nan 0.000 0.436 76 E N 0.468 120.665 120.200 -0.005 0.000 2.106 76 E HA -0.079 4.285 4.350 0.023 0.000 0.192 76 E C 1.766 178.318 176.600 -0.080 0.000 0.984 76 E CA 1.422 57.797 56.400 -0.042 0.000 0.806 76 E CB 0.012 29.683 29.700 -0.049 0.000 0.750 76 E HN 0.074 nan 8.360 nan 0.000 0.458 77 S N 0.009 115.654 115.700 -0.091 0.000 2.382 77 S HA -0.096 4.388 4.470 0.023 0.000 0.228 77 S C 1.871 176.387 174.600 -0.138 0.000 1.027 77 S CA 1.006 59.124 58.200 -0.137 0.000 0.991 77 S CB -0.273 62.823 63.200 -0.174 0.000 0.823 77 S HN 0.254 nan 8.310 nan 0.000 0.469 78 L N 0.802 122.013 121.223 -0.020 0.000 2.046 78 L HA -0.105 4.249 4.340 0.023 0.000 0.208 78 L C 2.680 179.510 176.870 -0.068 0.000 1.077 78 L CA 1.213 56.062 54.840 0.016 0.000 0.747 78 L CB -0.366 41.771 42.059 0.129 0.000 0.896 78 L HN 0.218 nan 8.230 nan 0.000 0.432 79 R N 0.496 120.954 120.500 -0.070 0.000 2.097 79 R HA -0.216 4.138 4.340 0.023 0.000 0.236 79 R C 2.074 178.242 176.300 -0.220 0.000 1.135 79 R CA 2.436 58.477 56.100 -0.098 0.000 0.934 79 R CB -0.318 29.937 30.300 -0.075 0.000 0.846 79 R HN 0.460 nan 8.270 nan 0.000 0.431 80 N N -0.381 118.129 118.700 -0.316 0.000 2.069 80 N HA -0.196 4.558 4.740 0.023 0.000 0.191 80 N C 1.632 176.516 175.510 -1.043 0.000 1.031 80 N CA 1.170 53.859 53.050 -0.600 0.000 0.852 80 N CB -0.125 38.043 38.487 -0.532 0.000 1.018 80 N HN 0.077 nan 8.380 nan 0.000 0.423 81 L N 1.190 121.932 121.223 -0.801 0.000 2.093 81 L HA -0.060 4.294 4.340 0.023 0.000 0.208 81 L C 2.379 179.011 176.870 -0.397 0.000 1.085 81 L CA 1.198 55.575 54.840 -0.773 0.000 0.755 81 L CB -0.510 40.975 42.059 -0.956 0.000 0.904 81 L HN 0.104 nan 8.230 nan 0.000 0.435 82 R N -0.443 119.893 120.500 -0.274 0.000 2.096 82 R HA -0.186 4.168 4.340 0.023 0.000 0.240 82 R C 2.225 178.482 176.300 -0.072 0.000 1.139 82 R CA 1.645 57.676 56.100 -0.114 0.000 0.952 82 R CB -0.731 29.527 30.300 -0.071 0.000 0.854 82 R HN 0.438 nan 8.270 nan 0.000 0.436 83 G N -0.254 108.449 108.800 -0.161 0.000 2.446 83 G HA2 -0.271 3.702 3.960 0.023 0.000 0.217 83 G HA3 -0.271 3.702 3.960 0.023 0.000 0.217 83 G C 0.948 175.850 174.900 0.003 0.000 1.168 83 G CA 0.830 45.876 45.100 -0.090 0.000 0.771 83 G HN 0.346 nan 8.290 nan 0.000 0.551 84 Y N -0.576 119.627 120.300 -0.160 0.000 2.403 84 Y HA 0.036 4.600 4.550 0.023 0.000 0.291 84 Y C 1.682 177.362 175.900 -0.367 0.000 1.143 84 Y CA -0.175 57.742 58.100 -0.305 0.000 1.257 84 Y CB -0.577 37.598 38.460 -0.475 0.000 0.984 84 Y HN 0.329 nan 8.280 nan 0.000 0.550 85 Y N -0.126 120.228 120.300 0.091 0.000 2.555 85 Y HA 0.192 4.756 4.550 0.023 0.000 0.259 85 Y C 0.366 176.296 175.900 0.050 0.000 1.179 85 Y CA -0.841 57.305 58.100 0.077 0.000 1.230 85 Y CB -0.405 38.113 38.460 0.097 0.000 1.146 85 Y HN 0.071 nan 8.280 nan 0.000 0.526 86 N N 0.880 119.661 118.700 0.135 0.000 2.721 86 N HA -0.242 4.512 4.740 0.023 0.000 0.249 86 N C -0.514 175.054 175.510 0.096 0.000 1.072 86 N CA 0.798 53.903 53.050 0.091 0.000 0.710 86 N CB -1.282 37.253 38.487 0.080 0.000 0.993 86 N HN 0.551 nan 8.380 nan 0.000 0.547 87 Q N 0.277 120.137 119.800 0.100 0.000 2.260 87 Q HA 0.392 4.746 4.340 0.023 0.000 0.242 87 Q C 0.646 176.696 176.000 0.084 0.000 0.932 87 Q CA -0.438 55.422 55.803 0.095 0.000 0.891 87 Q CB 0.949 29.718 28.738 0.052 0.000 1.222 87 Q HN 0.401 nan 8.270 nan 0.000 0.453 88 S N 0.556 116.318 115.700 0.102 0.000 2.603 88 S HA 0.089 4.572 4.470 0.023 0.000 0.268 88 S C 0.392 175.052 174.600 0.101 0.000 1.317 88 S CA -0.616 57.635 58.200 0.084 0.000 1.012 88 S CB 0.963 64.206 63.200 0.072 0.000 0.926 88 S HN 0.599 nan 8.310 nan 0.000 0.539 89 E N 0.825 121.068 120.200 0.072 0.000 2.516 89 E HA 0.134 4.498 4.350 0.023 0.000 0.199 89 E C 1.848 178.493 176.600 0.074 0.000 1.069 89 E CA 0.756 57.200 56.400 0.073 0.000 0.876 89 E CB -0.461 29.266 29.700 0.046 0.000 0.843 89 E HN 0.757 nan 8.360 nan 0.000 0.530 90 A N 0.487 123.347 122.820 0.068 0.000 1.968 90 A HA 0.144 4.478 4.320 0.023 0.000 0.217 90 A C 1.564 179.166 177.584 0.030 0.000 1.169 90 A CA 1.048 53.111 52.037 0.043 0.000 0.638 90 A CB -0.439 18.580 19.000 0.031 0.000 0.812 90 A HN 0.277 nan 8.150 nan 0.000 0.446 91 G N -0.884 107.946 108.800 0.051 0.000 2.504 91 G HA2 0.463 4.437 3.960 0.023 0.000 0.288 91 G HA3 0.463 4.437 3.960 0.023 0.000 0.288 91 G C -0.400 174.405 174.900 -0.158 0.000 1.182 91 G CA -0.104 44.950 45.100 -0.077 0.000 0.894 91 G HN 0.198 nan 8.290 nan 0.000 0.521 92 S N -0.125 115.391 115.700 -0.306 0.000 2.480 92 S HA 0.533 5.017 4.470 0.023 0.000 0.286 92 S C -0.738 173.561 174.600 -0.501 0.000 1.180 92 S CA -0.382 57.672 58.200 -0.244 0.000 1.075 92 S CB 0.991 64.106 63.200 -0.142 0.000 0.996 92 S HN 0.639 nan 8.310 nan 0.000 0.487 93 H N 0.524 119.579 119.070 -0.025 0.000 2.865 93 H HA 0.653 5.223 4.556 0.023 0.000 0.372 93 H C -0.763 174.544 175.328 -0.035 0.000 1.173 93 H CA -0.696 55.297 56.048 -0.093 0.000 1.147 93 H CB 1.303 31.043 29.762 -0.038 0.000 1.805 93 H HN 0.425 nan 8.280 nan 0.000 0.553 94 I N 2.313 122.895 120.570 0.022 0.000 2.533 94 I HA 0.304 4.488 4.170 0.023 0.000 0.290 94 I C -0.793 175.422 176.117 0.162 0.000 1.056 94 I CA -0.453 60.889 61.300 0.070 0.000 1.057 94 I CB 1.894 39.893 38.000 -0.001 0.000 1.240 94 I HN 0.300 nan 8.210 nan 0.000 0.423 95 I N 5.774 126.499 120.570 0.258 0.000 2.359 95 I HA 0.349 4.533 4.170 0.023 0.000 0.294 95 I C -0.384 175.873 176.117 0.234 0.000 0.987 95 I CA -0.431 61.057 61.300 0.314 0.000 1.225 95 I CB 1.558 39.809 38.000 0.418 0.000 1.366 95 I HN 0.523 nan 8.210 nan 0.000 0.466 96 Q N 5.700 125.637 119.800 0.229 0.000 2.345 96 Q HA 0.675 5.029 4.340 0.023 0.000 0.268 96 Q C -0.790 175.374 176.000 0.273 0.000 1.054 96 Q CA -0.908 55.015 55.803 0.200 0.000 0.835 96 Q CB 3.128 31.958 28.738 0.153 0.000 1.339 96 Q HN 0.462 nan 8.270 nan 0.000 0.447 97 R N 1.880 122.535 120.500 0.258 0.000 2.584 97 R HA 0.554 4.907 4.340 0.023 0.000 0.276 97 R C -1.781 174.610 176.300 0.152 0.000 1.046 97 R CA -0.707 55.559 56.100 0.276 0.000 0.906 97 R CB 1.332 31.865 30.300 0.387 0.000 1.215 97 R HN 0.720 nan 8.270 nan 0.000 0.449 98 M N 3.377 123.067 119.600 0.150 0.000 2.393 98 M HA 0.544 5.038 4.480 0.023 0.000 0.316 98 M C -1.709 174.625 176.300 0.058 0.000 1.087 98 M CA -0.433 54.838 55.300 -0.049 0.000 0.937 98 M CB 1.697 34.306 32.600 0.016 0.000 1.668 98 M HN 0.498 nan 8.290 nan 0.000 0.438 99 Y N 0.230 120.461 120.300 -0.116 0.000 2.597 99 Y HA 1.032 5.595 4.550 0.022 0.000 0.340 99 Y C -0.355 175.605 175.900 0.101 0.000 1.097 99 Y CA -0.504 57.624 58.100 0.047 0.000 1.037 99 Y CB 1.271 39.767 38.460 0.061 0.000 1.305 99 Y HN 1.298 nan 8.280 nan 0.000 0.463 100 G N -0.402 108.650 108.800 0.419 0.000 2.345 100 G HA2 0.410 4.383 3.960 0.023 0.000 0.285 100 G HA3 0.410 4.383 3.960 0.023 0.000 0.285 100 G C -1.724 173.387 174.900 0.352 0.000 1.297 100 G CA -0.491 44.832 45.100 0.372 0.000 0.875 100 G HN 1.524 nan 8.290 nan 0.000 0.506 101 c N -0.543 118.221 118.600 0.273 0.000 2.563 101 c HA 0.872 5.456 4.570 0.023 0.000 0.314 101 c C -1.140 173.070 174.090 0.200 0.000 1.199 101 c CA -1.322 55.133 56.329 0.210 0.000 1.564 101 c CB 1.523 44.109 42.510 0.128 0.000 2.173 101 c HN 0.667 nan 8.230 nan 0.000 0.485 102 D N 2.054 122.561 120.400 0.179 0.000 2.192 102 D HA 0.656 5.309 4.640 0.023 0.000 0.246 102 D C -0.427 175.929 176.300 0.095 0.000 1.042 102 D CA -0.040 54.049 54.000 0.149 0.000 0.847 102 D CB 1.762 42.664 40.800 0.170 0.000 1.186 102 D HN 0.583 nan 8.370 nan 0.000 0.461 103 L N 1.004 122.283 121.223 0.093 0.000 2.334 103 L HA 0.615 4.969 4.340 0.023 0.000 0.276 103 L C 1.148 178.048 176.870 0.050 0.000 1.014 103 L CA -1.019 53.863 54.840 0.070 0.000 0.815 103 L CB 1.845 43.960 42.059 0.093 0.000 1.268 103 L HN 0.315 nan 8.230 nan 0.000 0.428 104 G N 1.012 109.830 108.800 0.030 0.000 2.580 104 G HA2 0.331 4.305 3.960 0.023 0.000 0.278 104 G HA3 0.331 4.305 3.960 0.023 0.000 0.278 104 G C -2.005 172.904 174.900 0.015 0.000 1.212 104 G CA -1.096 44.011 45.100 0.010 0.000 0.939 104 G HN 0.446 nan 8.290 nan 0.000 0.513 105 P HA -0.074 nan 4.420 nan 0.000 0.222 105 P C 1.077 178.390 177.300 0.023 0.000 1.142 105 P CA 1.374 64.475 63.100 0.002 0.000 0.788 105 P CB 0.199 31.891 31.700 -0.015 0.000 0.767 106 D N -2.354 118.055 120.400 0.015 0.000 2.350 106 D HA 0.066 4.719 4.640 0.023 0.000 0.213 106 D C 1.381 177.689 176.300 0.014 0.000 1.031 106 D CA 0.743 54.750 54.000 0.012 0.000 0.861 106 D CB -0.569 40.232 40.800 0.002 0.000 0.926 106 D HN 0.209 nan 8.370 nan 0.000 0.520 107 G N 1.455 110.272 108.800 0.028 0.000 2.157 107 G HA2 -0.292 3.682 3.960 0.023 0.000 0.239 107 G HA3 -0.292 3.682 3.960 0.023 0.000 0.239 107 G C 0.275 175.180 174.900 0.008 0.000 0.982 107 G CA 0.143 45.256 45.100 0.022 0.000 0.650 107 G HN 0.710 nan 8.290 nan 0.000 0.527 108 R N -0.190 120.314 120.500 0.007 0.000 2.457 108 R HA 0.748 5.101 4.340 0.023 0.000 0.284 108 R C 0.339 176.643 176.300 0.006 0.000 1.024 108 R CA -1.079 55.021 56.100 -0.001 0.000 1.025 108 R CB 0.779 31.076 30.300 -0.005 0.000 1.063 108 R HN 0.618 nan 8.270 nan 0.000 0.493 109 L N 3.807 125.029 121.223 -0.001 0.000 2.534 109 L HA 0.075 4.429 4.340 0.023 0.000 0.271 109 L C -0.034 176.836 176.870 0.000 0.000 1.178 109 L CA 0.588 55.429 54.840 0.003 0.000 0.907 109 L CB 0.131 42.185 42.059 -0.009 0.000 1.164 109 L HN 0.907 nan 8.230 nan 0.000 0.482 110 L N 4.857 126.086 121.223 0.011 0.000 2.130 110 L HA 0.221 4.575 4.340 0.023 0.000 0.200 110 L C 0.840 177.701 176.870 -0.015 0.000 1.075 110 L CA 0.577 55.420 54.840 0.005 0.000 0.768 110 L CB -0.095 41.977 42.059 0.021 0.000 0.933 110 L HN 0.833 nan 8.230 nan 0.000 0.451 111 R N -1.384 119.104 120.500 -0.021 0.000 2.712 111 R HA 0.551 4.904 4.340 0.023 0.000 0.272 111 R C -0.999 175.222 176.300 -0.133 0.000 1.032 111 R CA -0.589 55.454 56.100 -0.096 0.000 0.874 111 R CB 0.834 31.045 30.300 -0.147 0.000 1.256 111 R HN -0.081 nan 8.270 nan 0.000 0.468 112 G N 0.240 108.915 108.800 -0.208 0.000 2.489 112 G HA2 0.660 4.634 3.960 0.023 0.000 0.327 112 G HA3 0.660 4.634 3.960 0.023 0.000 0.327 112 G C -1.237 173.434 174.900 -0.380 0.000 1.189 112 G CA -0.557 44.455 45.100 -0.148 0.000 0.962 112 G HN 0.549 nan 8.290 nan 0.000 0.486 113 H N -0.195 118.948 119.070 0.122 0.000 2.894 113 H HA 0.449 5.018 4.556 0.023 0.000 0.367 113 H C -1.717 173.726 175.328 0.192 0.000 1.144 113 H CA -0.531 55.596 56.048 0.132 0.000 1.180 113 H CB 2.986 32.821 29.762 0.121 0.000 1.758 113 H HN 0.555 nan 8.280 nan 0.000 0.541 114 D N 2.242 122.831 120.400 0.315 0.000 2.318 114 D HA 0.150 4.804 4.640 0.023 0.000 0.233 114 D C -1.079 175.450 176.300 0.382 0.000 1.348 114 D CA -0.272 53.933 54.000 0.341 0.000 0.983 114 D CB 0.986 41.950 40.800 0.273 0.000 1.416 114 D HN 0.451 nan 8.370 nan 0.000 0.558 115 Q N 1.101 121.117 119.800 0.359 0.000 2.394 115 Q HA 0.786 5.140 4.340 0.023 0.000 0.273 115 Q C -0.924 175.299 176.000 0.370 0.000 1.089 115 Q CA -1.055 54.964 55.803 0.360 0.000 0.812 115 Q CB 2.448 31.357 28.738 0.285 0.000 1.353 115 Q HN 0.281 nan 8.270 nan 0.000 0.438 116 S N 0.244 116.187 115.700 0.404 0.000 2.599 116 S HA 0.884 5.368 4.470 0.023 0.000 0.287 116 S C -1.317 173.511 174.600 0.380 0.000 1.105 116 S CA -0.776 57.668 58.200 0.407 0.000 0.899 116 S CB 1.903 65.400 63.200 0.495 0.000 1.100 116 S HN 0.688 nan 8.310 nan 0.000 0.482 117 A N 1.287 124.305 122.820 0.330 0.000 2.454 117 A HA 0.810 5.143 4.320 0.023 0.000 0.302 117 A C -2.064 175.695 177.584 0.293 0.000 1.079 117 A CA -0.543 51.675 52.037 0.302 0.000 0.731 117 A CB 1.220 20.347 19.000 0.212 0.000 1.299 117 A HN 0.760 nan 8.150 nan 0.000 0.413 118 Y N 1.048 121.409 120.300 0.101 0.000 2.338 118 Y HA 0.432 4.996 4.550 0.023 0.000 0.333 118 Y C -0.294 175.616 175.900 0.016 0.000 0.968 118 Y CA -1.015 57.084 58.100 -0.001 0.000 1.123 118 Y CB 1.176 39.569 38.460 -0.112 0.000 1.165 118 Y HN 0.885 nan 8.280 nan 0.000 0.452 119 D N 4.451 124.626 120.400 -0.375 0.000 2.751 119 D HA -0.191 4.463 4.640 0.023 0.000 0.233 119 D C 1.180 177.410 176.300 -0.117 0.000 1.149 119 D CA 1.981 55.794 54.000 -0.312 0.000 0.682 119 D CB -1.166 39.356 40.800 -0.464 0.000 1.068 119 D HN 1.283 nan 8.370 nan 0.000 0.429 120 G N -0.443 108.339 108.800 -0.030 0.000 2.159 120 G HA2 -0.367 3.607 3.960 0.023 0.000 0.256 120 G HA3 -0.367 3.607 3.960 0.023 0.000 0.256 120 G C 0.279 175.206 174.900 0.044 0.000 0.977 120 G CA 0.704 45.811 45.100 0.011 0.000 0.652 120 G HN 0.607 nan 8.290 nan 0.000 0.531 121 K N 1.004 121.447 120.400 0.072 0.000 2.221 121 K HA 0.383 4.717 4.320 0.023 0.000 0.258 121 K C -0.375 176.337 176.600 0.188 0.000 0.944 121 K CA -0.883 55.469 56.287 0.109 0.000 0.823 121 K CB 0.759 33.314 32.500 0.092 0.000 1.113 121 K HN 0.089 nan 8.250 nan 0.000 0.431 122 D N 3.147 123.652 120.400 0.175 0.000 2.571 122 D HA -0.130 4.523 4.640 0.023 0.000 0.231 122 D C -0.047 176.423 176.300 0.284 0.000 1.133 122 D CA 0.950 55.079 54.000 0.216 0.000 0.862 122 D CB 0.611 41.508 40.800 0.161 0.000 1.179 122 D HN 0.567 nan 8.370 nan 0.000 0.474 123 Y N 2.677 123.082 120.300 0.175 0.000 2.817 123 Y HA 0.364 4.928 4.550 0.023 0.000 0.257 123 Y C 0.124 176.095 175.900 0.117 0.000 1.055 123 Y CA 0.050 58.251 58.100 0.168 0.000 1.319 123 Y CB 0.830 39.411 38.460 0.201 0.000 1.481 123 Y HN 0.416 nan 8.280 nan 0.000 0.471 124 I N 0.572 121.266 120.570 0.207 0.000 2.918 124 I HA 0.649 4.833 4.170 0.023 0.000 0.301 124 I C -1.927 174.401 176.117 0.352 0.000 1.312 124 I CA -1.025 60.352 61.300 0.129 0.000 1.007 124 I CB 2.138 40.090 38.000 -0.080 0.000 1.281 124 I HN 0.131 nan 8.210 nan 0.000 0.440 125 A N 5.741 128.811 122.820 0.416 0.000 2.520 125 A HA 0.650 4.984 4.320 0.023 0.000 0.298 125 A C -1.805 176.094 177.584 0.525 0.000 1.051 125 A CA -0.503 51.802 52.037 0.447 0.000 0.690 125 A CB 1.689 20.861 19.000 0.287 0.000 1.281 125 A HN 0.596 nan 8.150 nan 0.000 0.402 126 L N 2.235 123.695 121.223 0.396 0.000 2.360 126 L HA 0.282 4.635 4.340 0.023 0.000 0.276 126 L C 0.098 176.932 176.870 -0.061 0.000 1.121 126 L CA -0.026 54.758 54.840 -0.093 0.000 0.845 126 L CB -0.034 41.891 42.059 -0.223 0.000 1.143 126 L HN 0.706 nan 8.230 nan 0.000 0.452 127 N N 3.174 121.789 118.700 -0.143 0.000 2.371 127 N HA -0.032 4.721 4.740 0.023 0.000 0.243 127 N C 0.778 176.225 175.510 -0.104 0.000 1.287 127 N CA -0.063 52.941 53.050 -0.078 0.000 0.911 127 N CB 0.414 38.857 38.487 -0.074 0.000 1.142 127 N HN 0.702 nan 8.380 nan 0.000 0.451 128 E N 0.222 120.379 120.200 -0.072 0.000 2.209 128 E HA -0.223 4.141 4.350 0.023 0.000 0.196 128 E C 0.314 176.854 176.600 -0.099 0.000 0.993 128 E CA 1.149 57.494 56.400 -0.092 0.000 0.819 128 E CB 0.060 29.721 29.700 -0.065 0.000 0.745 128 E HN 0.565 nan 8.360 nan 0.000 0.477 129 D N 0.274 120.617 120.400 -0.096 0.000 2.350 129 D HA -0.201 4.453 4.640 0.023 0.000 0.216 129 D C 1.039 177.267 176.300 -0.121 0.000 0.968 129 D CA 0.543 54.486 54.000 -0.095 0.000 0.894 129 D CB -0.412 40.338 40.800 -0.083 0.000 0.909 129 D HN 0.384 nan 8.370 nan 0.000 0.520 130 L N -0.446 120.680 121.223 -0.162 0.000 4.001 130 L HA -0.266 4.088 4.340 0.023 0.000 0.413 130 L C 0.728 177.461 176.870 -0.228 0.000 1.185 130 L CA 0.687 55.412 54.840 -0.192 0.000 0.963 130 L CB -2.603 39.384 42.059 -0.120 0.000 1.976 130 L HN 0.424 nan 8.230 nan 0.000 0.939 131 S N -3.443 112.100 115.700 -0.262 0.000 2.661 131 S HA 0.289 4.773 4.470 0.023 0.000 0.275 131 S C 0.325 174.767 174.600 -0.263 0.000 1.075 131 S CA 0.328 58.398 58.200 -0.216 0.000 1.251 131 S CB 1.044 64.173 63.200 -0.119 0.000 1.167 131 S HN 0.528 nan 8.310 nan 0.000 0.648 132 S N -0.497 114.985 115.700 -0.364 0.000 2.607 132 S HA 0.806 5.289 4.470 0.023 0.000 0.273 132 S C -1.773 172.577 174.600 -0.416 0.000 1.148 132 S CA -0.969 57.054 58.200 -0.295 0.000 0.833 132 S CB 0.568 63.713 63.200 -0.093 0.000 1.130 132 S HN 0.438 nan 8.310 nan 0.000 0.470 133 W N 0.371 121.709 121.300 0.064 0.000 2.639 133 W HA 0.633 5.306 4.660 0.022 0.000 0.347 133 W C -0.392 176.151 176.519 0.040 0.000 1.067 133 W CA -0.562 56.830 57.345 0.079 0.000 1.218 133 W CB 2.101 31.621 29.460 0.100 0.000 1.393 133 W HN 0.597 nan 8.180 nan 0.000 0.557 134 T N 2.394 117.131 114.554 0.306 0.000 2.772 134 T HA 0.629 4.993 4.350 0.023 0.000 0.288 134 T C -0.369 174.405 174.700 0.125 0.000 0.994 134 T CA -0.453 61.748 62.100 0.170 0.000 0.951 134 T CB 0.727 69.668 68.868 0.123 0.000 0.933 134 T HN 0.480 nan 8.240 nan 0.000 0.447 135 A N 2.102 124.939 122.820 0.029 0.000 2.305 135 A HA 0.775 5.109 4.320 0.023 0.000 0.322 135 A C 1.286 178.815 177.584 -0.092 0.000 1.187 135 A CA -0.602 51.371 52.037 -0.107 0.000 0.825 135 A CB 0.669 19.553 19.000 -0.194 0.000 1.164 135 A HN 0.933 nan 8.150 nan 0.000 0.498 136 A N 1.856 124.605 122.820 -0.119 0.000 2.016 136 A HA 0.338 4.672 4.320 0.023 0.000 0.217 136 A C 0.605 178.176 177.584 -0.021 0.000 1.162 136 A CA 1.764 53.785 52.037 -0.027 0.000 0.662 136 A CB -0.379 18.642 19.000 0.035 0.000 0.812 136 A HN 1.013 nan 8.150 nan 0.000 0.450 137 D N -5.148 115.204 120.400 -0.080 0.000 2.713 137 D HA 0.176 4.829 4.640 0.023 0.000 0.306 137 D C 0.463 176.685 176.300 -0.130 0.000 1.299 137 D CA 0.265 54.238 54.000 -0.045 0.000 0.823 137 D CB -0.252 40.590 40.800 0.071 0.000 1.353 137 D HN -0.042 nan 8.370 nan 0.000 0.447 138 T N -3.029 111.457 114.554 -0.115 0.000 3.007 138 T HA 0.129 4.493 4.350 0.023 0.000 0.270 138 T C 1.769 176.292 174.700 -0.294 0.000 1.107 138 T CA 1.171 63.166 62.100 -0.176 0.000 1.118 138 T CB -0.454 68.335 68.868 -0.131 0.000 0.889 138 T HN 0.589 nan 8.240 nan 0.000 0.506 139 A N 1.925 124.540 122.820 -0.343 0.000 1.872 139 A HA 0.467 4.801 4.320 0.023 0.000 0.214 139 A C 2.791 180.076 177.584 -0.499 0.000 1.187 139 A CA 1.370 53.102 52.037 -0.509 0.000 0.614 139 A CB -1.348 17.180 19.000 -0.787 0.000 0.826 139 A HN 0.665 nan 8.150 nan 0.000 0.442 140 A N -0.678 121.819 122.820 -0.539 0.000 2.019 140 A HA -0.183 4.150 4.320 0.023 0.000 0.219 140 A C 2.034 179.257 177.584 -0.602 0.000 1.164 140 A CA 1.564 53.049 52.037 -0.919 0.000 0.644 140 A CB -0.535 17.766 19.000 -1.166 0.000 0.805 140 A HN 0.670 nan 8.150 nan 0.000 0.449 141 Q N -0.534 119.005 119.800 -0.436 0.000 2.170 141 Q HA -0.138 4.216 4.340 0.023 0.000 0.203 141 Q C 1.836 177.605 176.000 -0.384 0.000 0.976 141 Q CA 1.164 56.764 55.803 -0.338 0.000 0.858 141 Q CB -0.257 28.336 28.738 -0.241 0.000 0.907 141 Q HN 0.632 nan 8.270 nan 0.000 0.433 142 I N 0.396 120.664 120.570 -0.504 0.000 2.142 142 I HA -0.228 3.955 4.170 0.023 0.000 0.240 142 I C 2.162 177.977 176.117 -0.503 0.000 1.078 142 I CA 1.532 62.496 61.300 -0.560 0.000 1.343 142 I CB -1.666 35.762 38.000 -0.953 0.000 1.046 142 I HN 0.182 nan 8.210 nan 0.000 0.405 143 T N 0.665 114.886 114.554 -0.555 0.000 2.684 143 T HA -0.282 4.082 4.350 0.023 0.000 0.267 143 T C 1.878 176.060 174.700 -0.863 0.000 1.036 143 T CA 1.832 63.508 62.100 -0.707 0.000 1.148 143 T CB -0.321 68.110 68.868 -0.728 0.000 0.863 143 T HN 0.408 nan 8.240 nan 0.000 0.436 144 Q N 0.723 120.119 119.800 -0.674 0.000 2.061 144 Q HA -0.155 4.198 4.340 0.023 0.000 0.204 144 Q C 2.483 178.304 176.000 -0.300 0.000 0.984 144 Q CA 1.379 56.864 55.803 -0.531 0.000 0.846 144 Q CB -0.041 28.518 28.738 -0.299 0.000 0.902 144 Q HN 0.464 nan 8.270 nan 0.000 0.421 145 R N 0.121 120.475 120.500 -0.243 0.000 2.096 145 R HA -0.104 4.250 4.340 0.023 0.000 0.235 145 R C 2.398 178.646 176.300 -0.086 0.000 1.127 145 R CA 1.448 57.470 56.100 -0.129 0.000 0.968 145 R CB -0.140 30.079 30.300 -0.135 0.000 0.861 145 R HN 0.227 nan 8.270 nan 0.000 0.440 146 K N -0.370 119.947 120.400 -0.138 0.000 2.057 146 K HA -0.166 4.168 4.320 0.023 0.000 0.207 146 K C 1.871 178.554 176.600 0.139 0.000 1.049 146 K CA 1.306 57.577 56.287 -0.027 0.000 0.931 146 K CB -0.061 32.404 32.500 -0.060 0.000 0.714 146 K HN 0.215 nan 8.250 nan 0.000 0.440 147 W N 1.628 122.813 121.300 -0.192 0.000 2.418 147 W HA -0.029 4.646 4.660 0.024 0.000 0.292 147 W C 1.790 178.301 176.519 -0.013 0.000 1.213 147 W CA 0.437 57.668 57.345 -0.190 0.000 1.283 147 W CB -0.683 28.449 29.460 -0.546 0.000 1.119 147 W HN 0.200 nan 8.180 nan 0.000 0.542 148 E N 0.116 120.445 120.200 0.216 0.000 2.051 148 E HA -0.159 4.205 4.350 0.023 0.000 0.192 148 E C 2.352 179.039 176.600 0.145 0.000 0.991 148 E CA 1.582 58.118 56.400 0.226 0.000 0.799 148 E CB -0.453 29.352 29.700 0.175 0.000 0.748 148 E HN 0.094 nan 8.360 nan 0.000 0.449 149 A N 1.252 124.129 122.820 0.096 0.000 1.940 149 A HA -0.129 4.205 4.320 0.023 0.000 0.219 149 A C 2.234 179.861 177.584 0.072 0.000 1.176 149 A CA 1.782 53.859 52.037 0.067 0.000 0.631 149 A CB -0.451 18.573 19.000 0.040 0.000 0.814 149 A HN 0.282 nan 8.150 nan 0.000 0.446 150 A N -1.972 120.904 122.820 0.093 0.000 2.307 150 A HA 0.325 4.659 4.320 0.023 0.000 0.218 150 A C 0.809 178.433 177.584 0.066 0.000 1.228 150 A CA 0.064 52.141 52.037 0.068 0.000 0.857 150 A CB -0.089 18.947 19.000 0.060 0.000 0.897 150 A HN 0.334 nan 8.150 nan 0.000 0.495 151 R N -1.321 119.243 120.500 0.106 0.000 3.333 151 R HA -0.150 4.203 4.340 0.023 0.000 0.256 151 R C 0.806 177.166 176.300 0.099 0.000 1.010 151 R CA 0.800 56.965 56.100 0.108 0.000 0.680 151 R CB -2.898 27.439 30.300 0.061 0.000 1.102 151 R HN 0.362 nan 8.270 nan 0.000 0.440 152 V N -0.196 119.804 119.914 0.143 0.000 2.358 152 V HA -0.263 3.871 4.120 0.023 0.000 0.246 152 V C 2.596 178.788 176.094 0.164 0.000 1.047 152 V CA 2.317 64.660 62.300 0.071 0.000 1.035 152 V CB -0.428 31.325 31.823 -0.117 0.000 0.658 152 V HN 0.637 nan 8.190 nan 0.000 0.452 153 A N -0.056 122.954 122.820 0.316 0.000 1.940 153 A HA -0.271 4.063 4.320 0.023 0.000 0.219 153 A C 2.098 179.668 177.584 -0.023 0.000 1.176 153 A CA 2.131 54.188 52.037 0.034 0.000 0.631 153 A CB -0.487 18.399 19.000 -0.189 0.000 0.814 153 A HN 0.575 nan 8.150 nan 0.000 0.446 154 E N -0.167 120.044 120.200 0.018 0.000 2.106 154 E HA -0.168 4.195 4.350 0.023 0.000 0.192 154 E C 2.238 178.840 176.600 0.003 0.000 0.984 154 E CA 1.466 57.866 56.400 0.001 0.000 0.806 154 E CB -0.204 29.504 29.700 0.014 0.000 0.750 154 E HN 0.770 nan 8.360 nan 0.000 0.458 155 Q N -0.155 119.647 119.800 0.004 0.000 2.083 155 Q HA -0.020 4.334 4.340 0.023 0.000 0.198 155 Q C 2.052 178.058 176.000 0.010 0.000 0.969 155 Q CA 0.701 56.502 55.803 -0.003 0.000 0.838 155 Q CB 0.087 28.804 28.738 -0.034 0.000 0.900 155 Q HN 0.108 nan 8.270 nan 0.000 0.436 156 R N 0.712 121.207 120.500 -0.009 0.000 2.075 156 R HA -0.085 4.269 4.340 0.023 0.000 0.232 156 R C 2.121 178.458 176.300 0.060 0.000 1.126 156 R CA 1.037 57.145 56.100 0.014 0.000 0.963 156 R CB -0.605 29.682 30.300 -0.021 0.000 0.858 156 R HN 0.258 nan 8.270 nan 0.000 0.435 157 R N 0.901 121.402 120.500 0.002 0.000 2.096 157 R HA -0.139 4.215 4.340 0.023 0.000 0.240 157 R C 2.160 178.474 176.300 0.023 0.000 1.139 157 R CA 1.804 57.901 56.100 -0.005 0.000 0.952 157 R CB -0.282 29.997 30.300 -0.035 0.000 0.854 157 R HN 0.226 nan 8.270 nan 0.000 0.436 158 A N 0.014 122.855 122.820 0.035 0.000 1.883 158 A HA -0.238 4.095 4.320 0.023 0.000 0.217 158 A C 2.054 179.678 177.584 0.067 0.000 1.186 158 A CA 1.520 53.581 52.037 0.041 0.000 0.624 158 A CB -0.951 18.073 19.000 0.041 0.000 0.822 158 A HN 0.662 nan 8.150 nan 0.000 0.444 159 Y N 0.386 120.685 120.300 -0.002 0.000 2.145 159 Y HA -0.127 4.436 4.550 0.022 0.000 0.286 159 Y C 1.936 177.874 175.900 0.063 0.000 1.145 159 Y CA 1.895 60.010 58.100 0.026 0.000 1.148 159 Y CB -0.295 38.157 38.460 -0.013 0.000 0.981 159 Y HN 0.200 nan 8.280 nan 0.000 0.507 160 L N -0.017 121.227 121.223 0.035 0.000 2.093 160 L HA -0.162 4.192 4.340 0.023 0.000 0.208 160 L C 2.214 179.037 176.870 -0.079 0.000 1.085 160 L CA 1.631 56.458 54.840 -0.022 0.000 0.755 160 L CB -0.443 41.678 42.059 0.103 0.000 0.904 160 L HN 0.262 nan 8.230 nan 0.000 0.435 161 E N -0.525 119.644 120.200 -0.052 0.000 2.371 161 E HA -0.031 4.333 4.350 0.023 0.000 0.194 161 E C 1.641 178.203 176.600 -0.064 0.000 1.012 161 E CA 0.571 56.942 56.400 -0.047 0.000 0.860 161 E CB 0.197 29.878 29.700 -0.031 0.000 0.811 161 E HN 0.541 nan 8.360 nan 0.000 0.502 162 G N 0.700 109.447 108.800 -0.088 0.000 2.601 162 G HA2 0.033 4.007 3.960 0.023 0.000 0.214 162 G HA3 0.033 4.007 3.960 0.023 0.000 0.214 162 G C 1.220 176.059 174.900 -0.102 0.000 2.067 162 G CA -0.358 44.696 45.100 -0.076 0.000 0.774 162 G HN -0.020 nan 8.290 nan 0.000 0.729 163 L N 0.277 121.443 121.223 -0.095 0.000 2.081 163 L HA -0.166 4.188 4.340 0.023 0.000 0.212 163 L C 2.995 179.850 176.870 -0.025 0.000 1.080 163 L CA 1.130 55.991 54.840 0.036 0.000 0.754 163 L CB -0.492 41.669 42.059 0.170 0.000 0.893 163 L HN 0.473 nan 8.230 nan 0.000 0.433 164 c N -0.546 117.785 118.600 -0.448 0.000 2.413 164 c HA -0.153 4.431 4.570 0.023 0.000 0.277 164 c C 2.793 176.876 174.090 -0.012 0.000 1.228 164 c CA 1.066 57.234 56.329 -0.268 0.000 1.731 164 c CB -0.457 41.830 42.510 -0.372 0.000 2.042 164 c HN 0.369 nan 8.230 nan 0.000 0.468 165 V N 0.901 120.781 119.914 -0.058 0.000 2.358 165 V HA -0.110 4.024 4.120 0.023 0.000 0.246 165 V C 2.633 178.690 176.094 -0.062 0.000 1.047 165 V CA 2.028 64.309 62.300 -0.031 0.000 1.035 165 V CB -0.683 31.115 31.823 -0.042 0.000 0.658 165 V HN 0.516 nan 8.190 nan 0.000 0.452 166 E N -0.981 119.161 120.200 -0.097 0.000 2.106 166 E HA -0.196 4.168 4.350 0.023 0.000 0.192 166 E C 1.967 178.377 176.600 -0.317 0.000 0.984 166 E CA 1.220 57.497 56.400 -0.206 0.000 0.806 166 E CB -0.288 29.265 29.700 -0.246 0.000 0.750 166 E HN 0.776 nan 8.360 nan 0.000 0.458 167 W N 0.702 121.865 121.300 -0.228 0.000 2.418 167 W HA -0.076 4.595 4.660 0.019 0.000 0.292 167 W C 2.184 178.287 176.519 -0.694 0.000 1.213 167 W CA 0.202 57.269 57.345 -0.464 0.000 1.283 167 W CB -0.453 28.839 29.460 -0.280 0.000 1.119 167 W HN 0.101 nan 8.180 nan 0.000 0.542 168 L N 1.222 122.398 121.223 -0.078 0.000 2.012 168 L HA -0.155 4.198 4.340 0.023 0.000 0.210 168 L C 2.234 179.027 176.870 -0.129 0.000 1.073 168 L CA 1.922 56.748 54.840 -0.023 0.000 0.748 168 L CB -0.860 41.246 42.059 0.079 0.000 0.891 168 L HN -0.067 nan 8.230 nan 0.000 0.431 169 R N -0.867 119.543 120.500 -0.149 0.000 2.096 169 R HA -0.161 4.193 4.340 0.023 0.000 0.235 169 R C 2.451 178.628 176.300 -0.206 0.000 1.127 169 R CA 1.530 57.533 56.100 -0.161 0.000 0.968 169 R CB -0.444 29.773 30.300 -0.140 0.000 0.861 169 R HN 0.390 nan 8.270 nan 0.000 0.440 170 R N 0.081 120.410 120.500 -0.285 0.000 2.083 170 R HA -0.195 4.159 4.340 0.023 0.000 0.237 170 R C 1.693 177.904 176.300 -0.148 0.000 1.137 170 R CA 1.711 57.645 56.100 -0.276 0.000 0.951 170 R CB -0.219 29.822 30.300 -0.432 0.000 0.851 170 R HN 0.204 nan 8.270 nan 0.000 0.434 171 Y N 0.698 120.926 120.300 -0.120 0.000 2.242 171 Y HA -0.113 4.450 4.550 0.021 0.000 0.291 171 Y C 2.139 177.700 175.900 -0.565 0.000 1.137 171 Y CA 0.733 58.642 58.100 -0.319 0.000 1.181 171 Y CB -0.613 37.630 38.460 -0.362 0.000 0.989 171 Y HN 0.052 nan 8.280 nan 0.000 0.527 172 L N -0.342 120.713 121.223 -0.280 0.000 2.083 172 L HA -0.199 4.155 4.340 0.023 0.000 0.209 172 L C 2.485 179.171 176.870 -0.307 0.000 1.083 172 L CA 1.699 56.313 54.840 -0.377 0.000 0.752 172 L CB -0.373 41.466 42.059 -0.367 0.000 0.899 172 L HN 0.132 nan 8.230 nan 0.000 0.433 173 E N 0.577 120.649 120.200 -0.215 0.000 2.028 173 E HA -0.179 4.184 4.350 0.023 0.000 0.190 173 E C 1.927 178.446 176.600 -0.135 0.000 0.984 173 E CA 1.367 57.676 56.400 -0.151 0.000 0.800 173 E CB -0.074 29.557 29.700 -0.116 0.000 0.758 173 E HN 0.276 nan 8.360 nan 0.000 0.448 174 N N -0.111 118.523 118.700 -0.110 0.000 2.166 174 N HA -0.074 4.680 4.740 0.023 0.000 0.186 174 N C 1.280 176.737 175.510 -0.088 0.000 1.019 174 N CA 1.476 54.510 53.050 -0.027 0.000 0.856 174 N CB -0.468 38.088 38.487 0.115 0.000 0.993 174 N HN 0.291 nan 8.380 nan 0.000 0.426 175 G N 0.768 109.319 108.800 -0.414 0.000 3.523 175 G HA2 0.003 3.976 3.960 0.023 0.000 0.270 175 G HA3 0.003 3.976 3.960 0.023 0.000 0.270 175 G C 1.174 175.843 174.900 -0.384 0.000 1.134 175 G CA -0.236 44.483 45.100 -0.634 0.000 0.825 175 G HN 0.390 nan 8.290 nan 0.000 0.534 176 K N 0.450 120.711 120.400 -0.232 0.000 2.152 176 K HA -0.112 4.222 4.320 0.023 0.000 0.206 176 K C 1.497 178.046 176.600 -0.085 0.000 1.048 176 K CA 1.417 57.611 56.287 -0.155 0.000 0.933 176 K CB -0.112 32.325 32.500 -0.105 0.000 0.721 176 K HN 0.331 nan 8.250 nan 0.000 0.447 177 E N 0.524 120.690 120.200 -0.057 0.000 2.338 177 E HA -0.104 4.260 4.350 0.023 0.000 0.197 177 E C 1.520 178.113 176.600 -0.012 0.000 1.007 177 E CA 1.629 58.020 56.400 -0.015 0.000 0.849 177 E CB 0.130 29.834 29.700 0.007 0.000 0.774 177 E HN 0.725 nan 8.360 nan 0.000 0.506 178 T N -2.019 112.510 114.554 -0.041 0.000 3.138 178 T HA 0.120 4.484 4.350 0.023 0.000 0.245 178 T C 1.942 176.600 174.700 -0.070 0.000 0.982 178 T CA -0.329 61.736 62.100 -0.058 0.000 1.134 178 T CB -0.390 68.461 68.868 -0.029 0.000 1.032 178 T HN -0.022 nan 8.240 nan 0.000 0.442 179 L N 0.882 122.042 121.223 -0.104 0.000 2.201 179 L HA 0.078 4.432 4.340 0.023 0.000 0.212 179 L C 2.127 179.061 176.870 0.107 0.000 1.105 179 L CA 1.237 56.063 54.840 -0.023 0.000 0.775 179 L CB -0.516 41.383 42.059 -0.266 0.000 0.913 179 L HN 0.366 nan 8.230 nan 0.000 0.440 180 Q N -0.258 119.564 119.800 0.035 0.000 2.186 180 Q HA 0.185 4.539 4.340 0.023 0.000 0.241 180 Q C 0.032 176.109 176.000 0.129 0.000 0.849 180 Q CA -0.100 55.770 55.803 0.112 0.000 1.053 180 Q CB 0.759 29.507 28.738 0.017 0.000 1.146 180 Q HN 0.217 nan 8.270 nan 0.000 0.475 181 R N 0.916 121.507 120.500 0.152 0.000 2.409 181 R HA 0.586 4.940 4.340 0.023 0.000 0.313 181 R C -1.376 175.085 176.300 0.268 0.000 0.953 181 R CA -0.249 55.944 56.100 0.156 0.000 0.849 181 R CB 1.230 31.586 30.300 0.094 0.000 1.171 181 R HN 0.094 nan 8.270 nan 0.000 0.458 182 A N 4.142 127.119 122.820 0.261 0.000 2.274 182 A HA 0.304 4.638 4.320 0.023 0.000 0.309 182 A C -0.944 176.839 177.584 0.332 0.000 1.226 182 A CA -0.664 51.582 52.037 0.349 0.000 0.853 182 A CB 0.662 19.807 19.000 0.241 0.000 1.146 182 A HN 0.707 nan 8.150 nan 0.000 0.518 183 D N 4.921 125.567 120.400 0.409 0.000 2.317 183 D HA 0.370 5.024 4.640 0.023 0.000 0.234 183 D C -2.389 174.066 176.300 0.260 0.000 1.112 183 D CA -1.052 53.121 54.000 0.288 0.000 0.840 183 D CB 1.579 42.535 40.800 0.259 0.000 1.078 183 D HN 0.333 nan 8.370 nan 0.000 0.486 184 P HA 0.184 nan 4.420 nan 0.000 0.274 184 P C -2.636 174.673 177.300 0.016 0.000 1.237 184 P CA -1.336 61.813 63.100 0.081 0.000 0.793 184 P CB 0.228 31.996 31.700 0.113 0.000 0.977 185 P HA 0.191 nan 4.420 nan 0.000 0.275 185 P C -0.633 176.727 177.300 0.100 0.000 1.228 185 P CA -0.053 63.082 63.100 0.059 0.000 0.786 185 P CB 0.621 32.241 31.700 -0.134 0.000 0.927 186 K N 1.249 121.749 120.400 0.166 0.000 2.248 186 K HA 0.432 4.766 4.320 0.023 0.000 0.281 186 K C 0.465 177.192 176.600 0.210 0.000 1.054 186 K CA -0.370 56.011 56.287 0.156 0.000 0.903 186 K CB 0.644 33.230 32.500 0.144 0.000 1.077 186 K HN 0.477 nan 8.250 nan 0.000 0.474 187 T N 0.130 114.796 114.554 0.186 0.000 2.885 187 T HA 0.523 4.886 4.350 0.023 0.000 0.285 187 T C -0.617 174.255 174.700 0.287 0.000 1.019 187 T CA -0.893 61.327 62.100 0.201 0.000 1.010 187 T CB 1.345 70.266 68.868 0.090 0.000 1.022 187 T HN 0.821 nan 8.240 nan 0.000 0.466 188 H N -1.017 118.171 119.070 0.198 0.000 3.003 188 H HA 0.585 5.155 4.556 0.023 0.000 0.327 188 H C -2.259 173.254 175.328 0.309 0.000 1.353 188 H CA -0.919 55.249 56.048 0.200 0.000 1.142 188 H CB 1.025 30.873 29.762 0.144 0.000 1.864 188 H HN 0.578 nan 8.280 nan 0.000 0.529 189 V N 2.171 122.298 119.914 0.355 0.000 2.495 189 V HA 0.417 4.551 4.120 0.023 0.000 0.298 189 V C 0.423 176.792 176.094 0.458 0.000 1.031 189 V CA -0.159 62.371 62.300 0.383 0.000 0.871 189 V CB 1.530 33.619 31.823 0.444 0.000 0.988 189 V HN 1.018 nan 8.190 nan 0.000 0.432 190 T N 0.680 115.452 114.554 0.363 0.000 2.950 190 T HA 0.588 4.951 4.350 0.023 0.000 0.288 190 T C -0.752 173.817 174.700 -0.218 0.000 1.035 190 T CA -0.642 61.563 62.100 0.174 0.000 1.028 190 T CB 1.958 70.992 68.868 0.277 0.000 1.109 190 T HN 0.729 nan 8.240 nan 0.000 0.514 191 H N 0.800 119.444 119.070 -0.711 0.000 2.667 191 H HA 0.314 4.884 4.556 0.023 0.000 0.353 191 H C -1.296 173.474 175.328 -0.929 0.000 1.072 191 H CA -0.586 54.908 56.048 -0.923 0.000 1.214 191 H CB 1.285 30.192 29.762 -1.425 0.000 1.600 191 H HN 0.808 nan 8.280 nan 0.000 0.527 192 H N 5.215 123.923 119.070 -0.603 0.000 3.036 192 H HA 0.210 4.779 4.556 0.023 0.000 0.295 192 H C -2.724 172.334 175.328 -0.450 0.000 1.124 192 H CA -1.781 54.051 56.048 -0.361 0.000 1.507 192 H CB 1.612 31.221 29.762 -0.254 0.000 1.591 192 H HN 0.410 nan 8.280 nan 0.000 0.510 193 P HA -0.088 nan 4.420 nan 0.000 0.262 193 P C 0.985 178.185 177.300 -0.165 0.000 1.182 193 P CA 0.196 63.171 63.100 -0.209 0.000 0.761 193 P CB 1.392 33.050 31.700 -0.069 0.000 0.795 194 V N 1.612 121.405 119.914 -0.201 0.000 2.788 194 V HA 0.036 4.170 4.120 0.023 0.000 0.241 194 V C 1.124 177.120 176.094 -0.163 0.000 1.083 194 V CA 1.866 64.060 62.300 -0.176 0.000 1.103 194 V CB -0.030 31.670 31.823 -0.204 0.000 0.800 194 V HN 0.765 nan 8.190 nan 0.000 0.476 195 S N -1.911 113.664 115.700 -0.208 0.000 2.790 195 S HA 0.300 4.784 4.470 0.023 0.000 0.292 195 S C 0.044 174.544 174.600 -0.166 0.000 1.197 195 S CA -0.263 57.822 58.200 -0.193 0.000 0.851 195 S CB 1.130 64.153 63.200 -0.295 0.000 1.217 195 S HN 0.039 nan 8.310 nan 0.000 0.526 196 D N 0.946 121.300 120.400 -0.076 0.000 2.218 196 D HA -0.034 4.619 4.640 0.023 0.000 0.204 196 D C 1.412 177.734 176.300 0.038 0.000 0.976 196 D CA 1.816 55.827 54.000 0.018 0.000 0.853 196 D CB -0.279 40.581 40.800 0.099 0.000 0.939 196 D HN 0.769 nan 8.370 nan 0.000 0.481 197 H N -1.635 117.423 119.070 -0.020 0.000 2.755 197 H HA 0.418 4.987 4.556 0.023 0.000 0.273 197 H C -0.064 175.243 175.328 -0.036 0.000 1.055 197 H CA -0.121 55.917 56.048 -0.018 0.000 1.191 197 H CB 0.807 30.561 29.762 -0.012 0.000 1.536 197 H HN 0.011 nan 8.280 nan 0.000 0.529 198 E N 0.734 120.738 120.200 -0.326 0.000 2.314 198 E HA 0.711 5.074 4.350 0.023 0.000 0.272 198 E C -1.306 175.131 176.600 -0.272 0.000 0.884 198 E CA -1.010 55.231 56.400 -0.266 0.000 0.753 198 E CB 2.913 32.424 29.700 -0.316 0.000 1.213 198 E HN 0.374 nan 8.360 nan 0.000 0.432 199 A N 1.445 124.079 122.820 -0.310 0.000 2.454 199 A HA 0.650 4.984 4.320 0.023 0.000 0.302 199 A C -0.783 176.499 177.584 -0.503 0.000 1.079 199 A CA -0.606 51.151 52.037 -0.466 0.000 0.731 199 A CB 2.110 20.686 19.000 -0.708 0.000 1.299 199 A HN 0.399 nan 8.150 nan 0.000 0.413 200 T N 1.499 115.754 114.554 -0.497 0.000 2.795 200 T HA 0.593 4.956 4.350 0.023 0.000 0.282 200 T C -0.777 173.634 174.700 -0.481 0.000 0.980 200 T CA -0.282 61.564 62.100 -0.423 0.000 1.012 200 T CB -0.225 68.478 68.868 -0.274 0.000 0.936 200 T HN 0.443 nan 8.240 nan 0.000 0.457 201 L N 5.411 126.318 121.223 -0.526 0.000 2.287 201 L HA 0.590 4.944 4.340 0.023 0.000 0.287 201 L C 0.312 177.072 176.870 -0.182 0.000 1.022 201 L CA -0.817 53.755 54.840 -0.447 0.000 0.814 201 L CB 1.500 43.098 42.059 -0.769 0.000 1.217 201 L HN 0.537 nan 8.230 nan 0.000 0.420 202 R N 3.414 123.954 120.500 0.066 0.000 2.393 202 R HA 0.496 4.850 4.340 0.023 0.000 0.315 202 R C -0.869 175.546 176.300 0.191 0.000 0.952 202 R CA -0.538 55.610 56.100 0.081 0.000 0.842 202 R CB 1.254 31.415 30.300 -0.232 0.000 1.163 202 R HN 0.817 nan 8.270 nan 0.000 0.450 203 c N 3.049 121.795 118.600 0.244 0.000 2.281 203 c HA 0.655 5.238 4.570 0.023 0.000 0.325 203 c C -0.698 173.344 174.090 -0.080 0.000 1.282 203 c CA -1.144 55.210 56.329 0.041 0.000 1.640 203 c CB -0.694 41.683 42.510 -0.222 0.000 2.288 203 c HN 0.846 nan 8.230 nan 0.000 0.507 204 W N 2.562 123.796 121.300 -0.109 0.000 2.496 204 W HA 0.616 5.289 4.660 0.023 0.000 0.327 204 W C 0.144 176.670 176.519 0.012 0.000 1.086 204 W CA -0.272 57.044 57.345 -0.049 0.000 1.222 204 W CB 1.911 31.160 29.460 -0.352 0.000 1.304 204 W HN 1.047 nan 8.180 nan 0.000 0.547 205 A N 4.448 127.503 122.820 0.390 0.000 2.335 205 A HA 0.875 5.209 4.320 0.023 0.000 0.304 205 A C -1.457 176.478 177.584 0.586 0.000 1.118 205 A CA -0.587 51.650 52.037 0.333 0.000 0.757 205 A CB 0.650 19.681 19.000 0.052 0.000 1.188 205 A HN 0.678 nan 8.150 nan 0.000 0.460 206 L N 1.222 122.741 121.223 0.494 0.000 2.371 206 L HA 0.741 5.094 4.340 0.023 0.000 0.262 206 L C 1.174 178.230 176.870 0.309 0.000 1.006 206 L CA -0.218 54.856 54.840 0.389 0.000 0.818 206 L CB 2.154 44.382 42.059 0.281 0.000 1.354 206 L HN 1.288 nan 8.230 nan 0.000 0.415 207 G N 1.368 110.247 108.800 0.133 0.000 2.160 207 G HA2 -0.298 3.676 3.960 0.023 0.000 0.251 207 G HA3 -0.298 3.676 3.960 0.023 0.000 0.251 207 G C -0.228 174.753 174.900 0.135 0.000 1.008 207 G CA 0.594 45.745 45.100 0.084 0.000 0.724 207 G HN 0.536 nan 8.290 nan 0.000 0.514 208 F N -1.296 118.718 119.950 0.107 0.000 2.403 208 F HA 0.854 5.395 4.527 0.023 0.000 0.326 208 F C -0.180 175.824 175.800 0.340 0.000 1.081 208 F CA -2.665 55.367 58.000 0.054 0.000 1.041 208 F CB 1.089 39.897 39.000 -0.321 0.000 1.234 208 F HN 0.175 nan 8.300 nan 0.000 0.503 209 Y N 2.940 123.515 120.300 0.458 0.000 2.442 209 Y HA 0.497 5.061 4.550 0.024 0.000 0.330 209 Y C -2.960 173.267 175.900 0.545 0.000 1.100 209 Y CA -2.513 55.887 58.100 0.499 0.000 1.034 209 Y CB 2.330 40.987 38.460 0.329 0.000 1.285 209 Y HN 0.516 nan 8.280 nan 0.000 0.440 210 P HA 0.216 nan 4.420 nan 0.000 0.279 210 P C -0.111 177.141 177.300 -0.080 0.000 1.282 210 P CA 0.345 63.002 63.100 -0.738 0.000 0.788 210 P CB 1.016 32.366 31.700 -0.583 0.000 1.139 211 A N -0.813 121.731 122.820 -0.460 0.000 2.015 211 A HA -0.119 4.215 4.320 0.023 0.000 0.219 211 A C 1.123 178.693 177.584 -0.023 0.000 1.163 211 A CA 1.028 52.728 52.037 -0.560 0.000 0.646 211 A CB -1.190 17.008 19.000 -1.337 0.000 0.806 211 A HN 0.598 nan 8.150 nan 0.000 0.448 212 E N 0.082 120.226 120.200 -0.093 0.000 2.585 212 E HA 0.311 4.675 4.350 0.023 0.000 0.252 212 E C -0.522 176.072 176.600 -0.010 0.000 0.981 212 E CA 0.518 56.872 56.400 -0.077 0.000 0.943 212 E CB -0.185 29.429 29.700 -0.142 0.000 0.923 212 E HN 0.433 nan 8.360 nan 0.000 0.486 213 I N 3.086 123.632 120.570 -0.040 0.000 3.004 213 I HA 0.405 4.589 4.170 0.023 0.000 0.305 213 I C -1.340 174.715 176.117 -0.103 0.000 1.312 213 I CA -0.431 60.809 61.300 -0.100 0.000 0.992 213 I CB 2.170 39.960 38.000 -0.349 0.000 1.282 213 I HN 0.651 nan 8.210 nan 0.000 0.449 214 T N 4.695 119.187 114.554 -0.104 0.000 2.809 214 T HA 0.630 4.994 4.350 0.023 0.000 0.284 214 T C -0.956 173.687 174.700 -0.095 0.000 0.992 214 T CA -0.643 61.407 62.100 -0.084 0.000 0.957 214 T CB 1.004 69.836 68.868 -0.060 0.000 0.942 214 T HN 0.386 nan 8.240 nan 0.000 0.439 215 L N 4.128 125.295 121.223 -0.094 0.000 2.313 215 L HA 0.739 5.093 4.340 0.023 0.000 0.283 215 L C 0.320 177.143 176.870 -0.079 0.000 1.013 215 L CA -0.764 54.008 54.840 -0.113 0.000 0.816 215 L CB 1.965 43.952 42.059 -0.121 0.000 1.236 215 L HN 1.019 nan 8.230 nan 0.000 0.419 216 T N -2.143 112.356 114.554 -0.092 0.000 2.903 216 T HA 0.517 4.881 4.350 0.023 0.000 0.299 216 T C -1.248 173.415 174.700 -0.062 0.000 1.093 216 T CA -0.768 61.328 62.100 -0.007 0.000 1.002 216 T CB 1.415 70.314 68.868 0.053 0.000 1.127 216 T HN 0.366 nan 8.240 nan 0.000 0.488 217 W N 1.042 122.419 121.300 0.127 0.000 2.469 217 W HA 0.586 5.260 4.660 0.023 0.000 0.320 217 W C 0.330 176.966 176.519 0.194 0.000 1.086 217 W CA -0.547 56.901 57.345 0.171 0.000 1.211 217 W CB 1.635 31.197 29.460 0.170 0.000 1.298 217 W HN 0.626 nan 8.180 nan 0.000 0.525 218 Q N 2.474 122.591 119.800 0.528 0.000 2.345 218 Q HA 0.493 4.846 4.340 0.023 0.000 0.268 218 Q C -0.678 175.447 176.000 0.208 0.000 1.054 218 Q CA -1.253 54.744 55.803 0.324 0.000 0.835 218 Q CB 2.805 31.722 28.738 0.298 0.000 1.339 218 Q HN 0.369 nan 8.270 nan 0.000 0.447 219 R N 2.008 122.497 120.500 -0.020 0.000 2.409 219 R HA 0.153 4.506 4.340 0.023 0.000 0.313 219 R C -1.063 175.133 176.300 -0.172 0.000 0.953 219 R CA -0.149 55.738 56.100 -0.355 0.000 0.849 219 R CB 0.620 30.556 30.300 -0.607 0.000 1.171 219 R HN 0.668 nan 8.270 nan 0.000 0.458 220 D N 3.539 123.859 120.400 -0.134 0.000 2.837 220 D HA -0.185 4.469 4.640 0.023 0.000 0.230 220 D C 0.703 176.997 176.300 -0.010 0.000 1.152 220 D CA 1.870 55.838 54.000 -0.053 0.000 0.736 220 D CB -1.123 39.641 40.800 -0.060 0.000 1.084 220 D HN 1.079 nan 8.370 nan 0.000 0.429 221 G N -0.601 108.214 108.800 0.025 0.000 2.159 221 G HA2 -0.338 3.635 3.960 0.023 0.000 0.256 221 G HA3 -0.338 3.635 3.960 0.023 0.000 0.256 221 G C 0.040 174.946 174.900 0.009 0.000 0.977 221 G CA 0.572 45.691 45.100 0.032 0.000 0.652 221 G HN 0.508 nan 8.290 nan 0.000 0.531 222 E N 1.118 121.324 120.200 0.010 0.000 2.166 222 E HA 0.507 4.870 4.350 0.023 0.000 0.275 222 E C -0.253 176.370 176.600 0.038 0.000 0.941 222 E CA -0.795 55.611 56.400 0.009 0.000 0.784 222 E CB 0.640 30.338 29.700 -0.002 0.000 1.115 222 E HN 0.154 nan 8.360 nan 0.000 0.399 223 D N 3.158 123.581 120.400 0.037 0.000 2.488 223 D HA -0.007 4.647 4.640 0.023 0.000 0.238 223 D C -0.123 176.230 176.300 0.087 0.000 1.138 223 D CA 0.457 54.497 54.000 0.068 0.000 0.873 223 D CB 0.693 41.517 40.800 0.040 0.000 1.183 223 D HN 0.315 nan 8.370 nan 0.000 0.458 224 Q N 1.711 121.595 119.800 0.140 0.000 2.465 224 Q HA 0.106 4.459 4.340 0.023 0.000 0.361 224 Q C 0.937 177.013 176.000 0.127 0.000 0.957 224 Q CA -0.137 55.753 55.803 0.145 0.000 1.065 224 Q CB 0.269 29.142 28.738 0.224 0.000 1.274 224 Q HN 0.403 nan 8.270 nan 0.000 0.421 225 T N 0.079 114.686 114.554 0.089 0.000 2.652 225 T HA -0.216 4.148 4.350 0.023 0.000 0.267 225 T C 1.699 176.434 174.700 0.059 0.000 1.039 225 T CA 1.509 63.651 62.100 0.070 0.000 1.153 225 T CB 0.167 69.061 68.868 0.044 0.000 0.863 225 T HN 0.248 nan 8.240 nan 0.000 0.428 226 Q N 1.012 120.841 119.800 0.049 0.000 2.224 226 Q HA -0.084 4.270 4.340 0.023 0.000 0.203 226 Q C 1.471 177.496 176.000 0.041 0.000 0.970 226 Q CA 1.242 57.067 55.803 0.037 0.000 0.865 226 Q CB -0.171 28.585 28.738 0.029 0.000 0.922 226 Q HN 0.459 nan 8.270 nan 0.000 0.445 227 D N -0.830 119.603 120.400 0.056 0.000 2.339 227 D HA 0.038 4.692 4.640 0.023 0.000 0.217 227 D C -0.361 175.970 176.300 0.052 0.000 1.050 227 D CA 0.285 54.314 54.000 0.048 0.000 0.856 227 D CB 0.450 41.284 40.800 0.056 0.000 0.922 227 D HN 0.096 nan 8.370 nan 0.000 0.518 228 T N 1.043 115.649 114.554 0.086 0.000 2.767 228 T HA 0.142 4.506 4.350 0.023 0.000 0.288 228 T C 0.103 174.861 174.700 0.097 0.000 0.963 228 T CA -0.461 61.714 62.100 0.125 0.000 1.019 228 T CB 2.292 71.285 68.868 0.209 0.000 0.923 228 T HN -0.037 nan 8.240 nan 0.000 0.468 229 E N 3.878 124.149 120.200 0.118 0.000 2.152 229 E HA 0.306 4.669 4.350 0.023 0.000 0.285 229 E C -0.976 175.659 176.600 0.058 0.000 1.043 229 E CA -0.424 56.036 56.400 0.099 0.000 0.839 229 E CB 0.398 30.198 29.700 0.167 0.000 1.069 229 E HN 0.506 nan 8.360 nan 0.000 0.399 230 L N 5.449 126.626 121.223 -0.076 0.000 2.307 230 L HA 0.372 4.726 4.340 0.023 0.000 0.284 230 L C -0.109 176.527 176.870 -0.390 0.000 1.023 230 L CA -1.077 53.645 54.840 -0.197 0.000 0.810 230 L CB 1.597 43.592 42.059 -0.108 0.000 1.231 230 L HN 0.422 nan 8.230 nan 0.000 0.423 231 V N -0.425 119.065 119.914 -0.707 0.000 2.743 231 V HA 0.454 4.588 4.120 0.023 0.000 0.301 231 V C 0.071 175.941 176.094 -0.374 0.000 1.057 231 V CA -0.897 61.002 62.300 -0.668 0.000 1.006 231 V CB 1.452 32.632 31.823 -1.072 0.000 1.024 231 V HN 0.652 nan 8.190 nan 0.000 0.473 232 E N 1.844 121.898 120.200 -0.243 0.000 2.413 232 E HA 0.243 4.607 4.350 0.023 0.000 0.263 232 E C 0.262 176.805 176.600 -0.095 0.000 1.015 232 E CA 0.371 56.689 56.400 -0.137 0.000 0.916 232 E CB 0.425 30.068 29.700 -0.094 0.000 0.947 232 E HN 0.916 nan 8.360 nan 0.000 0.440 233 T N 4.804 119.340 114.554 -0.030 0.000 2.928 233 T HA 0.134 4.498 4.350 0.023 0.000 0.305 233 T C 0.092 174.851 174.700 0.099 0.000 1.035 233 T CA 0.174 62.315 62.100 0.068 0.000 1.145 233 T CB 0.058 68.975 68.868 0.082 0.000 0.963 233 T HN 0.392 nan 8.240 nan 0.000 0.545 234 R N 3.074 123.674 120.500 0.167 0.000 2.686 234 R HA 0.552 4.906 4.340 0.023 0.000 0.283 234 R C -3.305 173.108 176.300 0.190 0.000 0.978 234 R CA -2.472 53.724 56.100 0.160 0.000 0.897 234 R CB 1.537 31.888 30.300 0.085 0.000 1.192 234 R HN 0.271 nan 8.270 nan 0.000 0.457 235 P HA 0.102 nan 4.420 nan 0.000 0.280 235 P C -0.080 177.125 177.300 -0.160 0.000 1.244 235 P CA -0.187 62.802 63.100 -0.186 0.000 0.784 235 P CB 1.665 33.288 31.700 -0.129 0.000 0.913 236 A N 2.947 125.616 122.820 -0.251 0.000 2.072 236 A HA 0.337 4.671 4.320 0.023 0.000 0.216 236 A C 1.621 179.135 177.584 -0.116 0.000 1.156 236 A CA 1.248 53.205 52.037 -0.134 0.000 0.701 236 A CB -1.128 17.795 19.000 -0.129 0.000 0.816 236 A HN 0.685 nan 8.150 nan 0.000 0.458 237 G N -0.032 108.671 108.800 -0.161 0.000 2.179 237 G HA2 -0.214 3.760 3.960 0.023 0.000 0.220 237 G HA3 -0.214 3.760 3.960 0.023 0.000 0.220 237 G C 0.090 174.926 174.900 -0.106 0.000 0.990 237 G CA 0.652 45.684 45.100 -0.112 0.000 0.646 237 G HN 0.838 nan 8.290 nan 0.000 0.517 238 D N -0.394 119.929 120.400 -0.128 0.000 2.593 238 D HA 0.324 4.978 4.640 0.023 0.000 0.241 238 D C 1.230 177.463 176.300 -0.112 0.000 1.257 238 D CA 0.336 54.278 54.000 -0.097 0.000 0.828 238 D CB -0.244 40.513 40.800 -0.072 0.000 1.049 238 D HN 1.105 nan 8.370 nan 0.000 0.490 239 R N -1.245 119.162 120.500 -0.156 0.000 3.415 239 R HA -0.233 4.121 4.340 0.023 0.000 0.433 239 R C -0.379 175.778 176.300 -0.240 0.000 0.524 239 R CA 1.772 57.783 56.100 -0.147 0.000 1.484 239 R CB -2.930 27.304 30.300 -0.109 0.000 2.053 239 R HN 0.326 nan 8.270 nan 0.000 0.346 240 T N -1.392 112.994 114.554 -0.279 0.000 2.862 240 T HA 0.697 5.061 4.350 0.023 0.000 0.276 240 T C 0.084 174.340 174.700 -0.740 0.000 0.974 240 T CA -0.434 61.498 62.100 -0.281 0.000 0.966 240 T CB 0.939 69.740 68.868 -0.111 0.000 1.072 240 T HN 0.206 nan 8.240 nan 0.000 0.538 241 F N -0.362 119.294 119.950 -0.490 0.000 2.618 241 F HA 0.596 5.137 4.527 0.023 0.000 0.332 241 F C 0.440 175.720 175.800 -0.866 0.000 1.061 241 F CA -1.032 56.573 58.000 -0.658 0.000 0.974 241 F CB 2.300 40.860 39.000 -0.733 0.000 1.310 241 F HN 0.557 nan 8.300 nan 0.000 0.491 242 Q N 1.031 120.745 119.800 -0.143 0.000 2.423 242 Q HA 0.623 4.976 4.340 0.023 0.000 0.278 242 Q C -1.397 174.824 176.000 0.368 0.000 1.097 242 Q CA -1.269 54.649 55.803 0.191 0.000 0.809 242 Q CB 3.721 32.608 28.738 0.249 0.000 1.391 242 Q HN 0.515 nan 8.270 nan 0.000 0.428 243 K N 1.518 122.207 120.400 0.481 0.000 2.568 243 K HA 0.511 4.845 4.320 0.023 0.000 0.273 243 K C -1.956 174.728 176.600 0.140 0.000 0.951 243 K CA -0.615 55.800 56.287 0.214 0.000 0.854 243 K CB 1.968 34.599 32.500 0.219 0.000 1.424 243 K HN 0.757 nan 8.250 nan 0.000 0.427 244 W N 0.822 122.027 121.300 -0.159 0.000 3.083 244 W HA 0.815 5.489 4.660 0.023 0.000 0.333 244 W C -1.928 174.459 176.519 -0.221 0.000 1.217 244 W CA -1.107 56.014 57.345 -0.373 0.000 1.170 244 W CB 1.350 30.209 29.460 -1.001 0.000 1.437 244 W HN 0.675 nan 8.180 nan 0.000 0.557 245 A N 1.425 124.429 122.820 0.307 0.000 2.374 245 A HA 0.865 5.199 4.320 0.023 0.000 0.305 245 A C -1.359 176.587 177.584 0.604 0.000 1.053 245 A CA -0.543 51.709 52.037 0.359 0.000 0.726 245 A CB 1.302 20.413 19.000 0.184 0.000 1.229 245 A HN 1.272 nan 8.150 nan 0.000 0.431 246 A N 1.151 124.281 122.820 0.517 0.000 2.386 246 A HA 0.838 5.172 4.320 0.023 0.000 0.311 246 A C -1.109 176.460 177.584 -0.025 0.000 1.068 246 A CA -0.656 51.513 52.037 0.218 0.000 0.743 246 A CB 1.678 20.720 19.000 0.069 0.000 1.258 246 A HN 1.993 nan 8.150 nan 0.000 0.429 247 V N 2.384 122.052 119.914 -0.410 0.000 2.789 247 V HA 0.610 4.743 4.120 0.023 0.000 0.311 247 V C -1.059 174.740 176.094 -0.492 0.000 1.073 247 V CA -0.483 61.543 62.300 -0.457 0.000 0.921 247 V CB 2.192 33.622 31.823 -0.655 0.000 1.009 247 V HN 0.796 nan 8.190 nan 0.000 0.426 248 V N 6.911 126.622 119.914 -0.339 0.000 2.383 248 V HA 0.551 4.684 4.120 0.023 0.000 0.275 248 V C 0.014 175.905 176.094 -0.339 0.000 1.036 248 V CA -0.122 61.984 62.300 -0.323 0.000 0.889 248 V CB 1.415 33.115 31.823 -0.205 0.000 0.985 248 V HN 0.855 nan 8.190 nan 0.000 0.459 249 V N 3.877 123.540 119.914 -0.419 0.000 2.960 249 V HA 0.762 4.896 4.120 0.023 0.000 0.315 249 V C -2.840 173.150 176.094 -0.174 0.000 1.087 249 V CA -3.097 58.971 62.300 -0.388 0.000 0.982 249 V CB 2.028 33.380 31.823 -0.785 0.000 1.039 249 V HN 0.632 nan 8.190 nan 0.000 0.437 250 P HA 0.207 nan 4.420 nan 0.000 0.271 250 P C -0.069 177.247 177.300 0.025 0.000 1.220 250 P CA 0.318 63.435 63.100 0.029 0.000 0.768 250 P CB 0.705 32.455 31.700 0.084 0.000 0.848 251 S N 2.468 118.183 115.700 0.026 0.000 2.537 251 S HA 0.339 4.823 4.470 0.023 0.000 0.286 251 S C 1.549 176.197 174.600 0.080 0.000 1.299 251 S CA 1.369 59.596 58.200 0.046 0.000 1.067 251 S CB -0.977 62.249 63.200 0.043 0.000 0.864 251 S HN 0.854 nan 8.310 nan 0.000 0.494 252 G N 3.899 112.762 108.800 0.105 0.000 2.234 252 G HA2 -0.195 3.779 3.960 0.023 0.000 0.235 252 G HA3 -0.195 3.779 3.960 0.023 0.000 0.235 252 G C 0.362 175.338 174.900 0.128 0.000 0.997 252 G CA 0.334 45.500 45.100 0.111 0.000 0.623 252 G HN 0.671 nan 8.290 nan 0.000 0.514 253 E N 0.248 120.533 120.200 0.142 0.000 2.465 253 E HA 0.265 4.629 4.350 0.023 0.000 0.195 253 E C 1.627 178.395 176.600 0.280 0.000 1.028 253 E CA 0.044 56.557 56.400 0.188 0.000 0.899 253 E CB 0.179 30.000 29.700 0.203 0.000 1.032 253 E HN 0.548 nan 8.360 nan 0.000 0.468 254 E N 0.866 121.211 120.200 0.241 0.000 2.130 254 E HA -0.174 4.190 4.350 0.023 0.000 0.196 254 E C 0.664 177.485 176.600 0.368 0.000 0.998 254 E CA 1.013 57.580 56.400 0.277 0.000 0.806 254 E CB 0.116 30.033 29.700 0.361 0.000 0.738 254 E HN 0.168 nan 8.360 nan 0.000 0.459 255 Q N -0.243 119.731 119.800 0.290 0.000 2.471 255 Q HA 0.224 4.578 4.340 0.023 0.000 0.223 255 Q C 0.454 176.586 176.000 0.220 0.000 1.045 255 Q CA 0.110 56.054 55.803 0.235 0.000 0.956 255 Q CB 0.646 29.474 28.738 0.150 0.000 1.249 255 Q HN 0.137 nan 8.270 nan 0.000 0.549 256 R N -1.802 118.785 120.500 0.144 0.000 3.177 256 R HA -0.201 4.153 4.340 0.023 0.000 0.315 256 R C -0.575 175.722 176.300 -0.006 0.000 0.603 256 R CA 1.177 57.298 56.100 0.036 0.000 1.571 256 R CB -1.217 29.072 30.300 -0.020 0.000 1.574 256 R HN 0.564 nan 8.270 nan 0.000 0.440 257 Y N 1.535 121.931 120.300 0.161 0.000 2.313 257 Y HA 0.373 4.937 4.550 0.023 0.000 0.332 257 Y C 0.539 176.676 175.900 0.394 0.000 1.071 257 Y CA 0.475 58.724 58.100 0.248 0.000 1.169 257 Y CB 1.730 40.249 38.460 0.099 0.000 1.192 257 Y HN 0.023 nan 8.280 nan 0.000 0.487 258 T N -0.387 114.500 114.554 0.555 0.000 2.886 258 T HA 0.388 4.752 4.350 0.023 0.000 0.292 258 T C -0.977 173.665 174.700 -0.096 0.000 1.012 258 T CA -0.873 61.358 62.100 0.218 0.000 0.982 258 T CB 0.974 69.841 68.868 -0.002 0.000 1.018 258 T HN 0.746 nan 8.240 nan 0.000 0.451 259 c N 3.889 122.112 118.600 -0.629 0.000 2.307 259 c HA 0.637 5.220 4.570 0.023 0.000 0.340 259 c C -0.405 173.249 174.090 -0.727 0.000 1.275 259 c CA -0.215 55.503 56.329 -1.019 0.000 1.811 259 c CB -1.549 40.190 42.510 -1.286 0.000 2.372 259 c HN 1.023 nan 8.230 nan 0.000 0.531 260 H N 2.901 121.805 119.070 -0.277 0.000 2.466 260 H HA 0.628 5.198 4.556 0.023 0.000 0.338 260 H C -0.493 174.742 175.328 -0.156 0.000 1.091 260 H CA -0.395 55.561 56.048 -0.153 0.000 1.207 260 H CB 1.526 31.235 29.762 -0.088 0.000 1.466 260 H HN 0.491 nan 8.280 nan 0.000 0.493 261 V N 3.778 123.678 119.914 -0.024 0.000 2.483 261 V HA 0.292 4.426 4.120 0.023 0.000 0.297 261 V C -0.520 175.559 176.094 -0.025 0.000 1.027 261 V CA -0.816 61.447 62.300 -0.062 0.000 0.855 261 V CB 1.566 33.336 31.823 -0.088 0.000 0.995 261 V HN 0.771 nan 8.190 nan 0.000 0.424 262 Q N 3.231 123.009 119.800 -0.036 0.000 2.330 262 Q HA 0.681 5.035 4.340 0.023 0.000 0.269 262 Q C -1.275 174.726 176.000 0.001 0.000 1.022 262 Q CA -0.652 55.141 55.803 -0.017 0.000 0.796 262 Q CB 2.757 31.476 28.738 -0.031 0.000 1.271 262 Q HN 0.891 nan 8.270 nan 0.000 0.450 263 H N 0.053 119.070 119.070 -0.089 0.000 3.085 263 H HA 0.107 4.677 4.556 0.023 0.000 0.356 263 H C -0.167 175.140 175.328 -0.034 0.000 1.178 263 H CA -0.280 55.713 56.048 -0.091 0.000 1.214 263 H CB 1.408 31.088 29.762 -0.138 0.000 1.881 263 H HN 0.625 nan 8.280 nan 0.000 0.538 264 E N 2.274 122.159 120.200 -0.526 0.000 2.219 264 E HA -0.131 4.233 4.350 0.023 0.000 0.198 264 E C 1.643 178.252 176.600 0.014 0.000 0.998 264 E CA 1.263 57.517 56.400 -0.244 0.000 0.818 264 E CB 0.049 29.565 29.700 -0.307 0.000 0.741 264 E HN 0.718 nan 8.360 nan 0.000 0.477 265 G N 0.474 109.454 108.800 0.300 0.000 2.813 265 G HA2 0.025 3.998 3.960 0.023 0.000 0.209 265 G HA3 0.025 3.998 3.960 0.023 0.000 0.209 265 G C 0.451 175.472 174.900 0.201 0.000 1.150 265 G CA -0.229 45.058 45.100 0.312 0.000 0.785 265 G HN 0.022 nan 8.290 nan 0.000 0.535 266 L N 0.899 122.227 121.223 0.174 0.000 2.290 266 L HA 0.235 4.588 4.340 0.023 0.000 0.284 266 L C -1.093 175.819 176.870 0.069 0.000 1.078 266 L CA -1.707 53.196 54.840 0.104 0.000 0.815 266 L CB 1.861 43.972 42.059 0.086 0.000 1.162 266 L HN -0.053 nan 8.230 nan 0.000 0.435 267 P HA -0.118 nan 4.420 nan 0.000 0.216 267 P C -0.181 177.139 177.300 0.034 0.000 1.153 267 P CA 1.359 64.485 63.100 0.043 0.000 0.858 267 P CB 0.236 31.959 31.700 0.039 0.000 0.789 268 K N -2.196 118.225 120.400 0.035 0.000 2.532 268 K HA 0.388 4.722 4.320 0.023 0.000 0.265 268 K C -2.874 173.745 176.600 0.031 0.000 0.948 268 K CA -2.494 53.810 56.287 0.028 0.000 0.842 268 K CB 1.492 34.007 32.500 0.025 0.000 1.392 268 K HN -0.336 nan 8.250 nan 0.000 0.436 269 P HA -0.026 nan 4.420 nan 0.000 0.266 269 P C -1.000 176.320 177.300 0.034 0.000 1.186 269 P CA 0.263 63.381 63.100 0.030 0.000 0.767 269 P CB 0.366 32.084 31.700 0.031 0.000 0.820 270 L N 1.875 123.112 121.223 0.023 0.000 2.334 270 L HA 0.481 4.835 4.340 0.023 0.000 0.275 270 L C 0.476 177.340 176.870 -0.009 0.000 1.036 270 L CA -0.310 54.534 54.840 0.007 0.000 0.807 270 L CB 1.442 43.494 42.059 -0.012 0.000 1.231 270 L HN 0.243 nan 8.230 nan 0.000 0.438 271 T N 3.454 117.990 114.554 -0.030 0.000 2.809 271 T HA 0.674 5.038 4.350 0.023 0.000 0.284 271 T C -0.564 174.063 174.700 -0.121 0.000 0.992 271 T CA -0.423 61.598 62.100 -0.132 0.000 0.957 271 T CB 1.183 70.035 68.868 -0.027 0.000 0.942 271 T HN 0.111 nan 8.240 nan 0.000 0.439 272 L N 3.385 124.493 121.223 -0.192 0.000 2.341 272 L HA 0.746 5.100 4.340 0.023 0.000 0.267 272 L C 0.274 177.132 176.870 -0.020 0.000 1.009 272 L CA -0.819 53.973 54.840 -0.079 0.000 0.819 272 L CB 1.718 43.737 42.059 -0.066 0.000 1.323 272 L HN 0.543 nan 8.230 nan 0.000 0.425 273 R N -0.318 120.243 120.500 0.102 0.000 2.888 273 R HA 0.437 4.791 4.340 0.023 0.000 0.264 273 R C -1.624 174.869 176.300 0.321 0.000 1.045 273 R CA -0.893 55.352 56.100 0.242 0.000 0.962 273 R CB 1.111 31.524 30.300 0.189 0.000 1.210 273 R HN 0.519 nan 8.270 nan 0.000 0.479 274 W N 2.211 123.636 121.300 0.209 0.000 2.210 274 W HA 0.083 4.757 4.660 0.023 0.000 0.330 274 W C -0.712 175.857 176.519 0.083 0.000 1.334 274 W CA -0.039 57.398 57.345 0.153 0.000 1.227 274 W CB 0.563 30.106 29.460 0.138 0.000 1.178 274 W HN 0.508 nan 8.180 nan 0.000 0.560 275 E N 7.196 127.164 120.200 -0.387 0.000 2.256 275 E HA 0.210 4.574 4.350 0.023 0.000 0.243 275 E C -1.764 174.318 176.600 -0.863 0.000 0.925 275 E CA -1.663 54.433 56.400 -0.506 0.000 0.748 275 E CB 0.503 30.091 29.700 -0.186 0.000 1.206 275 E HN 0.240 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 62.354 63.100 -1.243 0.000 0.800 276 P CB 0.000 31.123 31.700 -0.962 0.000 0.726