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 3elb_1_A DATA FIRST_RESID 19 DATA SEQUENCE GRRAVRVWCD GCYDXVHYGH SNQLRQARAX GDYLIVGVHT DEEIAKHKGP DATA SEQUENCE PVFTQEERYK XVQAIKWVDE VVPAAPYVTT LETLDKYNCD FCVHGNDITL DATA SEQUENCE TVDGRDTYEE VKQAGRYREC KRTQGVSTTD LVGRXLLXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXWT GVSQFLQTSQ KIIQFASGKE PQPGETVIYV DATA SEQUENCE AGAFDLFHIG HVDFLEKVHR LAERPYIIAG LHFDQEVNHY KGKNYPIXNL DATA SEQUENCE HERTLSVLAC RYVSEVVIGA PYAVTAELLS HFKVDLVCHG KTEIIPDRDG DATA SEQUENCE SDPYQEPKRR GIFRQIDSGS NLTTDLIVQR IIT 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 19 G C 0.000 174.901 174.900 0.001 0.000 0.946 19 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 20 R N -0.207 120.294 120.500 0.002 0.000 4.870 20 R HA 0.349 4.690 4.340 0.001 0.000 0.117 20 R C 1.094 177.401 176.300 0.012 0.000 0.874 20 R CA -0.296 55.809 56.100 0.008 0.000 0.913 20 R CB -0.020 30.285 30.300 0.009 0.000 1.441 20 R HN 0.249 nan 8.270 nan 0.000 0.411 21 R N 2.210 122.717 120.500 0.012 0.000 2.580 21 R HA 0.651 4.991 4.340 0.001 0.000 0.267 21 R C -0.339 175.965 176.300 0.006 0.000 1.125 21 R CA -0.129 55.973 56.100 0.004 0.000 1.188 21 R CB 0.487 30.788 30.300 0.002 0.000 1.155 21 R HN 0.204 nan 8.270 nan 0.000 0.586 22 A N 1.204 124.020 122.820 -0.007 0.000 2.462 22 A HA 0.315 4.636 4.320 0.001 0.000 0.243 22 A C -0.190 177.395 177.584 0.001 0.000 1.076 22 A CA -0.593 51.440 52.037 -0.007 0.000 0.773 22 A CB 0.559 19.536 19.000 -0.039 0.000 1.010 22 A HN 0.448 nan 8.150 nan 0.000 0.493 23 V N 4.326 124.249 119.914 0.015 0.000 2.350 23 V HA 0.307 4.428 4.120 0.001 0.000 0.276 23 V C 0.384 176.456 176.094 -0.036 0.000 1.028 23 V CA -0.290 62.005 62.300 -0.007 0.000 0.860 23 V CB 0.809 32.654 31.823 0.038 0.000 0.990 23 V HN 0.909 nan 8.190 nan 0.000 0.453 24 R N 3.464 123.924 120.500 -0.067 0.000 2.294 24 R HA 0.702 5.043 4.340 0.001 0.000 0.319 24 R C -1.030 175.165 176.300 -0.175 0.000 0.984 24 R CA -0.468 55.630 56.100 -0.003 0.000 0.861 24 R CB 1.930 32.275 30.300 0.073 0.000 1.104 24 R HN 0.531 nan 8.270 nan 0.000 0.451 25 V N 3.264 123.083 119.914 -0.158 0.000 2.513 25 V HA 0.377 4.497 4.120 0.001 0.000 0.299 25 V C -0.529 175.528 176.094 -0.061 0.000 1.035 25 V CA -0.970 61.163 62.300 -0.278 0.000 0.889 25 V CB 1.873 33.554 31.823 -0.236 0.000 0.988 25 V HN 0.700 nan 8.190 nan 0.000 0.440 26 W N 4.623 125.795 121.300 -0.212 0.000 2.573 26 W HA 0.642 5.303 4.660 0.001 0.000 0.326 26 W C -1.206 175.208 176.519 -0.175 0.000 1.049 26 W CA -0.525 56.731 57.345 -0.148 0.000 1.220 26 W CB 1.828 31.244 29.460 -0.072 0.000 1.373 26 W HN 0.580 nan 8.180 nan 0.000 0.507 27 C N 4.636 123.495 119.300 -0.735 0.000 2.779 27 C HA 0.602 5.062 4.460 0.001 0.000 0.314 27 C C -0.315 174.127 174.990 -0.914 0.000 1.231 27 C CA -0.261 58.361 59.018 -0.659 0.000 1.652 27 C CB 1.874 29.378 27.740 -0.394 0.000 2.198 27 C HN 0.701 nan 8.230 nan 0.000 0.483 28 D N -0.529 119.637 120.400 -0.389 0.000 2.596 28 D HA 0.814 5.454 4.640 0.001 0.000 0.262 28 D C -0.419 175.900 176.300 0.031 0.000 1.210 28 D CA -0.240 53.669 54.000 -0.153 0.000 0.873 28 D CB 1.357 42.233 40.800 0.126 0.000 1.408 28 D HN 1.070 nan 8.370 nan 0.000 0.441 29 G N -1.954 106.768 108.800 -0.129 0.000 2.315 29 G HA2 0.270 4.231 3.960 0.001 0.000 0.294 29 G HA3 0.270 4.231 3.960 0.001 0.000 0.294 29 G C 0.010 174.714 174.900 -0.327 0.000 1.300 29 G CA -0.213 44.735 45.100 -0.252 0.000 0.843 29 G HN 0.661 nan 8.290 nan 0.000 0.527 30 C N -1.469 117.742 119.300 -0.148 0.000 2.505 30 C HA 0.225 4.685 4.460 0.001 0.000 0.279 30 C C 1.143 176.144 174.990 0.018 0.000 1.316 30 C CA 0.944 59.998 59.018 0.061 0.000 1.720 30 C CB -1.433 26.397 27.740 0.150 0.000 2.050 30 C HN 0.759 nan 8.230 nan 0.000 0.493 31 Y N 1.325 121.542 120.300 -0.139 0.000 3.108 31 Y HA -0.212 4.338 4.550 0.001 0.000 0.208 31 Y C 0.177 175.943 175.900 -0.223 0.000 1.245 31 Y CA 0.855 58.757 58.100 -0.329 0.000 1.171 31 Y CB -1.929 36.362 38.460 -0.281 0.000 1.331 31 Y HN 0.443 nan 8.280 nan 0.000 0.534 35 H N 1.596 120.930 119.070 0.440 0.000 2.906 35 H HA 0.659 5.215 4.556 0.001 0.000 0.337 35 H C 0.459 175.910 175.328 0.205 0.000 1.257 35 H CA -0.450 55.746 56.048 0.247 0.000 1.192 35 H CB 0.531 30.330 29.762 0.061 0.000 1.912 35 H HN 0.611 nan 8.280 nan 0.000 0.573 36 Y N -1.208 119.317 120.300 0.374 0.000 2.497 36 Y HA 0.148 4.699 4.550 0.001 0.000 0.292 36 Y C 2.061 178.141 175.900 0.299 0.000 1.137 36 Y CA 0.623 58.883 58.100 0.266 0.000 1.285 36 Y CB -0.900 37.560 38.460 0.001 0.000 0.991 36 Y HN 0.683 nan 8.280 nan 0.000 0.556 37 G N 0.554 109.362 108.800 0.014 0.000 2.446 37 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 37 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 37 G C 1.005 175.892 174.900 -0.023 0.000 1.168 37 G CA 1.430 46.543 45.100 0.022 0.000 0.771 37 G HN 0.602 nan 8.290 nan 0.000 0.551 38 H N 0.427 119.459 119.070 -0.063 0.000 2.319 38 H HA 0.000 4.557 4.556 0.001 0.000 0.299 38 H C 3.062 178.438 175.328 0.080 0.000 1.092 38 H CA 1.508 57.538 56.048 -0.032 0.000 1.302 38 H CB -0.053 29.671 29.762 -0.063 0.000 1.373 38 H HN 0.316 nan 8.280 nan 0.000 0.497 39 S N 0.200 116.069 115.700 0.283 0.000 2.370 39 S HA -0.223 4.248 4.470 0.001 0.000 0.226 39 S C 2.014 176.656 174.600 0.069 0.000 1.033 39 S CA 1.567 59.933 58.200 0.276 0.000 1.011 39 S CB -0.346 63.143 63.200 0.481 0.000 0.852 39 S HN 0.472 nan 8.310 nan 0.000 0.457 40 N N 1.211 120.031 118.700 0.200 0.000 2.188 40 N HA -0.125 4.616 4.740 0.001 0.000 0.184 40 N C 1.791 177.227 175.510 -0.124 0.000 1.018 40 N CA 1.347 54.431 53.050 0.055 0.000 0.858 40 N CB -0.272 38.405 38.487 0.317 0.000 0.989 40 N HN 0.535 nan 8.380 nan 0.000 0.426 41 Q N -0.004 119.766 119.800 -0.050 0.000 2.084 41 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 41 Q C 1.890 177.804 176.000 -0.144 0.000 0.978 41 Q CA 1.292 57.046 55.803 -0.082 0.000 0.844 41 Q CB -0.123 28.592 28.738 -0.039 0.000 0.898 41 Q HN 0.445 nan 8.270 nan 0.000 0.426 42 L N 0.316 121.465 121.223 -0.123 0.000 2.083 42 L HA -0.161 4.180 4.340 0.001 0.000 0.209 42 L C 2.864 179.533 176.870 -0.336 0.000 1.083 42 L CA 1.424 56.170 54.840 -0.156 0.000 0.752 42 L CB -0.550 41.479 42.059 -0.051 0.000 0.899 42 L HN 0.286 nan 8.230 nan 0.000 0.433 43 R N 0.291 120.363 120.500 -0.713 0.000 2.091 43 R HA -0.218 4.123 4.340 0.001 0.000 0.238 43 R C 2.261 178.136 176.300 -0.710 0.000 1.136 43 R CA 1.765 57.028 56.100 -1.395 0.000 0.959 43 R CB -0.152 28.902 30.300 -2.077 0.000 0.856 43 R HN 0.444 nan 8.270 nan 0.000 0.437 44 Q N -0.367 119.166 119.800 -0.444 0.000 2.084 44 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 44 Q C 2.188 178.083 176.000 -0.175 0.000 0.978 44 Q CA 1.622 57.273 55.803 -0.252 0.000 0.844 44 Q CB -0.111 28.526 28.738 -0.167 0.000 0.898 44 Q HN 0.473 nan 8.270 nan 0.000 0.426 45 A N 1.231 123.950 122.820 -0.168 0.000 1.877 45 A HA -0.237 4.083 4.320 0.001 0.000 0.216 45 A C 2.044 179.583 177.584 -0.075 0.000 1.186 45 A CA 1.773 53.753 52.037 -0.096 0.000 0.620 45 A CB -0.468 18.457 19.000 -0.126 0.000 0.822 45 A HN 0.173 nan 8.150 nan 0.000 0.443 46 R N 0.452 120.872 120.500 -0.133 0.000 2.096 46 R HA 0.101 4.441 4.340 0.001 0.000 0.235 46 R C 1.208 177.482 176.300 -0.045 0.000 1.127 46 R CA 1.196 57.249 56.100 -0.078 0.000 0.968 46 R CB -0.950 29.327 30.300 -0.039 0.000 0.861 46 R HN 0.474 nan 8.270 nan 0.000 0.440 50 D N -1.099 119.340 120.400 0.065 0.000 2.479 50 D HA 0.238 4.879 4.640 0.001 0.000 0.216 50 D C -0.813 175.585 176.300 0.163 0.000 1.110 50 D CA 0.591 54.645 54.000 0.090 0.000 0.841 50 D CB 1.716 42.559 40.800 0.072 0.000 1.040 50 D HN 0.165 nan 8.370 nan 0.000 0.505 51 Y N 0.751 121.028 120.300 -0.037 0.000 2.480 51 Y HA 0.405 4.956 4.550 0.001 0.000 0.329 51 Y C -2.133 173.727 175.900 -0.066 0.000 1.127 51 Y CA -1.196 56.877 58.100 -0.044 0.000 1.037 51 Y CB 1.530 39.967 38.460 -0.039 0.000 1.320 51 Y HN -0.230 nan 8.280 nan 0.000 0.446 52 L N 6.855 127.802 121.223 -0.460 0.000 2.381 52 L HA 0.744 5.084 4.340 0.001 0.000 0.274 52 L C -1.768 174.819 176.870 -0.471 0.000 0.988 52 L CA -0.484 54.144 54.840 -0.354 0.000 0.824 52 L CB 1.294 43.199 42.059 -0.258 0.000 1.263 52 L HN 0.571 nan 8.230 nan 0.000 0.410 53 I N 5.386 125.761 120.570 -0.325 0.000 2.433 53 I HA 0.535 4.705 4.170 0.001 0.000 0.292 53 I C -0.931 174.833 176.117 -0.589 0.000 1.001 53 I CA -0.936 60.155 61.300 -0.350 0.000 1.119 53 I CB 2.123 40.070 38.000 -0.090 0.000 1.289 53 I HN 0.235 nan 8.210 nan 0.000 0.438 54 V N 4.721 124.235 119.914 -0.666 0.000 2.407 54 V HA 0.476 4.596 4.120 0.001 0.000 0.291 54 V C 0.530 176.117 176.094 -0.844 0.000 1.018 54 V CA -0.654 61.162 62.300 -0.805 0.000 0.842 54 V CB 1.485 32.928 31.823 -0.635 0.000 0.996 54 V HN 0.898 nan 8.190 nan 0.000 0.426 55 G N 3.772 111.877 108.800 -1.157 0.000 2.355 55 G HA2 0.508 4.468 3.960 0.001 0.000 0.276 55 G HA3 0.508 4.468 3.960 0.001 0.000 0.276 55 G C -0.632 174.083 174.900 -0.307 0.000 1.198 55 G CA -0.151 44.591 45.100 -0.597 0.000 0.876 55 G HN 0.553 nan 8.290 nan 0.000 0.478 56 V N 4.423 124.245 119.914 -0.153 0.000 2.495 56 V HA 0.306 4.426 4.120 0.001 0.000 0.298 56 V C -0.336 175.843 176.094 0.143 0.000 1.031 56 V CA -1.144 61.139 62.300 -0.028 0.000 0.871 56 V CB 1.353 33.280 31.823 0.174 0.000 0.988 56 V HN 0.732 nan 8.190 nan 0.000 0.432 57 H N 1.801 121.043 119.070 0.286 0.000 2.615 57 H HA 0.312 4.869 4.556 0.001 0.000 0.363 57 H C 0.662 176.141 175.328 0.252 0.000 1.148 57 H CA -0.239 55.977 56.048 0.279 0.000 1.401 57 H CB 1.005 30.948 29.762 0.301 0.000 1.461 57 H HN 0.764 nan 8.280 nan 0.000 0.588 58 T N -0.876 113.894 114.554 0.360 0.000 2.860 58 T HA -0.017 4.333 4.350 0.001 0.000 0.299 58 T C 0.982 175.782 174.700 0.166 0.000 1.045 58 T CA -0.752 61.485 62.100 0.228 0.000 1.071 58 T CB 0.772 69.760 68.868 0.200 0.000 0.985 58 T HN 0.379 nan 8.240 nan 0.000 0.537 59 D N 0.381 120.834 120.400 0.087 0.000 2.116 59 D HA -0.158 4.482 4.640 0.001 0.000 0.193 59 D C 1.792 178.134 176.300 0.070 0.000 0.998 59 D CA 1.620 55.660 54.000 0.066 0.000 0.836 59 D CB -0.231 40.585 40.800 0.027 0.000 0.951 59 D HN 0.885 nan 8.370 nan 0.000 0.449 60 E N 0.464 120.705 120.200 0.068 0.000 2.038 60 E HA -0.243 4.107 4.350 0.001 0.000 0.195 60 E C 1.930 178.561 176.600 0.052 0.000 1.000 60 E CA 1.264 57.693 56.400 0.049 0.000 0.803 60 E CB 0.073 29.803 29.700 0.050 0.000 0.750 60 E HN 0.067 nan 8.360 nan 0.000 0.448 61 E N 0.610 120.869 120.200 0.098 0.000 2.110 61 E HA -0.172 4.179 4.350 0.001 0.000 0.193 61 E C 1.944 178.594 176.600 0.084 0.000 0.988 61 E CA 1.361 57.828 56.400 0.112 0.000 0.804 61 E CB -0.219 29.589 29.700 0.181 0.000 0.745 61 E HN 0.398 nan 8.360 nan 0.000 0.458 62 I N 0.241 120.875 120.570 0.107 0.000 2.202 62 I HA -0.220 3.950 4.170 0.001 0.000 0.242 62 I C 2.407 178.531 176.117 0.012 0.000 1.091 62 I CA 0.968 62.317 61.300 0.082 0.000 1.368 62 I CB -0.441 37.666 38.000 0.179 0.000 1.058 62 I HN 0.205 nan 8.210 nan 0.000 0.410 63 A N 0.829 123.657 122.820 0.013 0.000 1.940 63 A HA -0.249 4.071 4.320 0.001 0.000 0.219 63 A C 2.291 179.828 177.584 -0.077 0.000 1.176 63 A CA 1.691 53.717 52.037 -0.018 0.000 0.631 63 A CB -0.523 18.471 19.000 -0.010 0.000 0.814 63 A HN 0.329 nan 8.150 nan 0.000 0.446 64 K N -1.466 118.859 120.400 -0.125 0.000 2.074 64 K HA -0.228 4.093 4.320 0.001 0.000 0.209 64 K C 1.766 178.117 176.600 -0.415 0.000 1.048 64 K CA 2.072 58.193 56.287 -0.277 0.000 0.926 64 K CB -0.283 31.992 32.500 -0.376 0.000 0.713 64 K HN 0.758 nan 8.250 nan 0.000 0.444 65 H N -0.672 118.219 119.070 -0.299 0.000 2.553 65 H HA 0.098 4.655 4.556 0.001 0.000 0.276 65 H C 0.245 175.470 175.328 -0.172 0.000 0.979 65 H CA 0.448 56.288 56.048 -0.346 0.000 1.268 65 H CB 0.516 29.763 29.762 -0.858 0.000 1.450 65 H HN 0.116 nan 8.280 nan 0.000 0.527 66 K N -1.403 118.990 120.400 -0.012 0.000 2.395 66 K HA 0.428 4.749 4.320 0.001 0.000 0.272 66 K C -0.027 176.583 176.600 0.016 0.000 0.984 66 K CA -0.884 55.419 56.287 0.026 0.000 0.816 66 K CB 0.488 33.038 32.500 0.083 0.000 1.504 66 K HN 0.015 nan 8.250 nan 0.000 0.375 67 G N 1.390 110.207 108.800 0.028 0.000 2.647 67 G HA2 0.256 4.216 3.960 0.001 0.000 0.234 67 G HA3 0.256 4.216 3.960 0.001 0.000 0.234 67 G C -2.132 172.783 174.900 0.025 0.000 1.252 67 G CA -0.680 44.432 45.100 0.019 0.000 0.846 67 G HN 0.434 nan 8.290 nan 0.000 0.589 68 P HA 0.196 nan 4.420 nan 0.000 0.272 68 P C -2.290 175.024 177.300 0.024 0.000 1.223 68 P CA -1.002 62.109 63.100 0.017 0.000 0.784 68 P CB 0.388 32.088 31.700 0.000 0.000 0.923 69 P HA 0.073 nan 4.420 nan 0.000 0.274 69 P C 1.023 178.313 177.300 -0.017 0.000 1.237 69 P CA -0.273 62.855 63.100 0.046 0.000 0.793 69 P CB 0.788 32.538 31.700 0.083 0.000 0.977 70 V N 0.622 120.506 119.914 -0.050 0.000 2.307 70 V HA -0.134 3.986 4.120 0.001 0.000 0.245 70 V C 0.997 176.834 176.094 -0.428 0.000 1.045 70 V CA 1.581 63.718 62.300 -0.271 0.000 1.024 70 V CB -0.887 30.706 31.823 -0.385 0.000 0.651 70 V HN 0.391 nan 8.190 nan 0.000 0.449 71 F N 0.484 120.426 119.950 -0.013 0.000 2.422 71 F HA 0.444 4.971 4.527 0.001 0.000 0.333 71 F C 0.994 176.761 175.800 -0.054 0.000 1.095 71 F CA -0.880 57.100 58.000 -0.033 0.000 1.038 71 F CB 0.876 39.857 39.000 -0.032 0.000 1.156 71 F HN -0.049 nan 8.300 nan 0.000 0.483 72 T N -0.898 113.712 114.554 0.094 0.000 2.900 72 T HA 0.080 4.431 4.350 0.001 0.000 0.307 72 T C 1.079 175.723 174.700 -0.093 0.000 1.065 72 T CA -0.529 61.567 62.100 -0.006 0.000 1.105 72 T CB 0.939 69.798 68.868 -0.016 0.000 0.979 72 T HN 0.801 nan 8.240 nan 0.000 0.544 73 Q N 0.980 120.660 119.800 -0.201 0.000 2.152 73 Q HA -0.221 4.119 4.340 0.001 0.000 0.206 73 Q C 1.569 177.040 176.000 -0.883 0.000 0.985 73 Q CA 1.529 57.006 55.803 -0.543 0.000 0.863 73 Q CB -0.253 28.189 28.738 -0.493 0.000 0.904 73 Q HN 0.743 nan 8.270 nan 0.000 0.422 74 E N 1.229 121.178 120.200 -0.418 0.000 2.152 74 E HA -0.116 4.235 4.350 0.001 0.000 0.192 74 E C 1.811 178.355 176.600 -0.094 0.000 0.983 74 E CA 0.887 57.173 56.400 -0.191 0.000 0.818 74 E CB 0.044 29.742 29.700 -0.003 0.000 0.758 74 E HN 0.576 nan 8.360 nan 0.000 0.467 75 E N 0.574 120.727 120.200 -0.078 0.000 2.077 75 E HA -0.142 4.208 4.350 0.001 0.000 0.193 75 E C 2.203 178.758 176.600 -0.075 0.000 0.989 75 E CA 0.814 57.196 56.400 -0.030 0.000 0.800 75 E CB -0.016 29.724 29.700 0.068 0.000 0.746 75 E HN 0.126 nan 8.360 nan 0.000 0.452 76 R N -0.221 120.209 120.500 -0.116 0.000 2.075 76 R HA -0.117 4.223 4.340 0.001 0.000 0.232 76 R C 2.231 178.515 176.300 -0.027 0.000 1.126 76 R CA 1.115 57.159 56.100 -0.093 0.000 0.963 76 R CB -0.279 29.980 30.300 -0.068 0.000 0.858 76 R HN 0.225 nan 8.270 nan 0.000 0.435 77 Y N 1.355 121.620 120.300 -0.057 0.000 2.165 77 Y HA -0.114 4.436 4.550 0.001 0.000 0.286 77 Y C 1.544 177.378 175.900 -0.110 0.000 1.155 77 Y CA 0.423 58.467 58.100 -0.094 0.000 1.164 77 Y CB -0.735 37.691 38.460 -0.057 0.000 0.978 77 Y HN -0.017 nan 8.280 nan 0.000 0.513 81 Q N 2.064 121.755 119.800 -0.182 0.000 2.226 81 Q HA 0.027 4.367 4.340 0.001 0.000 0.204 81 Q C 1.933 177.815 176.000 -0.196 0.000 0.975 81 Q CA 2.293 57.987 55.803 -0.180 0.000 0.866 81 Q CB -0.282 28.381 28.738 -0.125 0.000 0.915 81 Q HN 0.732 nan 8.270 nan 0.000 0.440 82 A N -0.193 122.532 122.820 -0.160 0.000 2.066 82 A HA 0.080 4.401 4.320 0.001 0.000 0.218 82 A C 0.755 178.183 177.584 -0.260 0.000 1.157 82 A CA 0.120 52.034 52.037 -0.205 0.000 0.670 82 A CB -0.415 18.559 19.000 -0.043 0.000 0.804 82 A HN 0.385 nan 8.150 nan 0.000 0.453 83 I N 1.196 121.649 120.570 -0.194 0.000 2.598 83 I HA -0.064 4.106 4.170 0.001 0.000 0.284 83 I C 1.607 177.529 176.117 -0.325 0.000 1.140 83 I CA -0.025 61.156 61.300 -0.198 0.000 1.420 83 I CB 0.998 38.959 38.000 -0.066 0.000 1.387 83 I HN 0.446 nan 8.210 nan 0.000 0.553 84 K N 6.093 126.158 120.400 -0.558 0.000 2.283 84 K HA -0.109 4.212 4.320 0.001 0.000 0.202 84 K C 1.160 177.387 176.600 -0.622 0.000 1.048 84 K CA 1.011 56.889 56.287 -0.682 0.000 0.948 84 K CB 0.037 32.007 32.500 -0.883 0.000 0.742 84 K HN 0.650 nan 8.250 nan 0.000 0.458 85 W N 2.079 123.226 121.300 -0.255 0.000 2.678 85 W HA 0.091 4.751 4.660 0.001 0.000 0.256 85 W C 0.192 176.547 176.519 -0.274 0.000 1.280 85 W CA -0.210 56.987 57.345 -0.246 0.000 1.345 85 W CB -0.048 29.266 29.460 -0.244 0.000 1.118 85 W HN -0.193 nan 8.180 nan 0.000 0.629 86 V N 2.469 122.304 119.914 -0.132 0.000 2.455 86 V HA -0.013 4.108 4.120 0.001 0.000 0.273 86 V C 1.021 176.932 176.094 -0.305 0.000 1.045 86 V CA 0.234 62.389 62.300 -0.242 0.000 0.976 86 V CB 1.197 32.862 31.823 -0.263 0.000 0.993 86 V HN -0.038 nan 8.190 nan 0.000 0.475 87 D N 3.179 123.323 120.400 -0.425 0.000 2.216 87 D HA 0.060 4.700 4.640 0.001 0.000 0.208 87 D C 0.657 176.756 176.300 -0.334 0.000 0.960 87 D CA 0.742 54.459 54.000 -0.472 0.000 0.861 87 D CB 0.775 40.956 40.800 -1.032 0.000 0.985 87 D HN 0.868 nan 8.370 nan 0.000 0.493 88 E N -0.410 119.579 120.200 -0.352 0.000 2.392 88 E HA 0.495 4.845 4.350 0.001 0.000 0.279 88 E C -1.385 175.041 176.600 -0.290 0.000 0.964 88 E CA -0.849 55.410 56.400 -0.233 0.000 0.777 88 E CB 2.225 31.862 29.700 -0.105 0.000 1.249 88 E HN -0.305 nan 8.360 nan 0.000 0.449 89 V N 1.756 121.510 119.914 -0.267 0.000 2.398 89 V HA 0.280 4.401 4.120 0.001 0.000 0.286 89 V C -0.436 175.462 176.094 -0.326 0.000 1.026 89 V CA -0.816 61.286 62.300 -0.329 0.000 0.868 89 V CB 1.638 33.282 31.823 -0.298 0.000 0.982 89 V HN 0.575 nan 8.190 nan 0.000 0.443 90 V N 8.269 127.961 119.914 -0.370 0.000 2.318 90 V HA 0.324 4.445 4.120 0.001 0.000 0.271 90 V C -1.990 173.928 176.094 -0.293 0.000 1.030 90 V CA -1.657 60.463 62.300 -0.300 0.000 0.844 90 V CB 1.384 33.001 31.823 -0.344 0.000 1.015 90 V HN 0.748 nan 8.190 nan 0.000 0.460 91 P HA 0.251 nan 4.420 nan 0.000 0.274 91 P C 0.300 177.584 177.300 -0.026 0.000 1.237 91 P CA 0.316 63.107 63.100 -0.515 0.000 0.793 91 P CB 0.880 32.108 31.700 -0.786 0.000 0.977 92 A N -0.170 122.764 122.820 0.190 0.000 2.822 92 A HA -0.042 4.279 4.320 0.001 0.000 0.287 92 A C 0.734 178.482 177.584 0.273 0.000 1.479 92 A CA 0.568 52.755 52.037 0.251 0.000 0.779 92 A CB -2.322 16.797 19.000 0.198 0.000 1.022 92 A HN 0.846 nan 8.150 nan 0.000 0.532 93 A N -0.082 122.924 122.820 0.310 0.000 2.477 93 A HA 0.574 4.894 4.320 0.001 0.000 0.246 93 A C -1.398 176.491 177.584 0.508 0.000 1.078 93 A CA -0.609 51.676 52.037 0.412 0.000 0.770 93 A CB -0.133 19.115 19.000 0.414 0.000 1.011 93 A HN 0.424 nan 8.150 nan 0.000 0.494 94 P HA 0.014 nan 4.420 nan 0.000 0.270 94 P C 0.350 177.831 177.300 0.302 0.000 1.223 94 P CA 0.004 63.291 63.100 0.311 0.000 0.785 94 P CB 0.276 32.113 31.700 0.227 0.000 0.923 95 Y N 1.845 122.077 120.300 -0.113 0.000 2.165 95 Y HA -0.093 4.457 4.550 0.001 0.000 0.286 95 Y C 0.659 176.486 175.900 -0.122 0.000 1.155 95 Y CA 1.530 59.336 58.100 -0.489 0.000 1.164 95 Y CB 0.043 38.063 38.460 -0.734 0.000 0.978 95 Y HN -0.000 nan 8.280 nan 0.000 0.513 96 V N 1.049 120.988 119.914 0.041 0.000 2.459 96 V HA 0.187 4.307 4.120 0.001 0.000 0.295 96 V C 0.053 176.261 176.094 0.190 0.000 1.029 96 V CA -1.039 61.273 62.300 0.021 0.000 0.874 96 V CB 1.382 33.142 31.823 -0.105 0.000 0.985 96 V HN 0.042 nan 8.190 nan 0.000 0.438 97 T N 4.229 119.013 114.554 0.384 0.000 2.908 97 T HA 0.305 4.655 4.350 0.001 0.000 0.301 97 T C 0.414 175.251 174.700 0.229 0.000 1.019 97 T CA 0.108 62.448 62.100 0.400 0.000 1.152 97 T CB 0.186 69.429 68.868 0.626 0.000 0.966 97 T HN 0.975 nan 8.240 nan 0.000 0.540 98 T N 0.564 115.179 114.554 0.100 0.000 2.924 98 T HA 0.522 4.872 4.350 0.001 0.000 0.291 98 T C 1.405 176.106 174.700 0.001 0.000 1.045 98 T CA -1.142 60.992 62.100 0.057 0.000 1.015 98 T CB 1.083 69.972 68.868 0.035 0.000 1.103 98 T HN 0.330 nan 8.240 nan 0.000 0.496 99 L N 0.442 121.677 121.223 0.020 0.000 2.081 99 L HA -0.105 4.235 4.340 0.001 0.000 0.212 99 L C 2.966 179.811 176.870 -0.042 0.000 1.080 99 L CA 1.901 56.740 54.840 -0.001 0.000 0.754 99 L CB -0.518 41.552 42.059 0.019 0.000 0.893 99 L HN 0.915 nan 8.230 nan 0.000 0.433 100 E N -0.158 120.019 120.200 -0.038 0.000 2.077 100 E HA -0.218 4.132 4.350 0.001 0.000 0.193 100 E C 1.924 178.461 176.600 -0.104 0.000 0.989 100 E CA 1.903 58.269 56.400 -0.057 0.000 0.800 100 E CB 0.071 29.752 29.700 -0.032 0.000 0.746 100 E HN 0.437 nan 8.360 nan 0.000 0.452 101 T N 1.534 116.012 114.554 -0.126 0.000 2.777 101 T HA -0.072 4.279 4.350 0.001 0.000 0.266 101 T C 1.953 176.459 174.700 -0.323 0.000 1.040 101 T CA 1.079 63.054 62.100 -0.208 0.000 1.141 101 T CB -0.173 68.538 68.868 -0.262 0.000 0.868 101 T HN 0.153 nan 8.240 nan 0.000 0.444 102 L N 1.021 122.038 121.223 -0.343 0.000 2.079 102 L HA -0.135 4.205 4.340 0.001 0.000 0.210 102 L C 2.457 179.254 176.870 -0.122 0.000 1.081 102 L CA 1.169 55.851 54.840 -0.263 0.000 0.752 102 L CB -0.637 41.331 42.059 -0.151 0.000 0.896 102 L HN 0.172 nan 8.230 nan 0.000 0.433 103 D N 0.091 120.425 120.400 -0.109 0.000 2.117 103 D HA -0.188 4.452 4.640 0.001 0.000 0.198 103 D C 2.093 178.310 176.300 -0.138 0.000 0.982 103 D CA 1.067 55.013 54.000 -0.089 0.000 0.828 103 D CB -0.083 40.674 40.800 -0.071 0.000 0.967 103 D HN 0.221 nan 8.370 nan 0.000 0.464 104 K N -0.167 120.099 120.400 -0.223 0.000 2.113 104 K HA -0.185 4.136 4.320 0.001 0.000 0.208 104 K C 1.045 177.310 176.600 -0.559 0.000 1.047 104 K CA 1.224 57.263 56.287 -0.413 0.000 0.928 104 K CB -0.079 32.085 32.500 -0.559 0.000 0.716 104 K HN 0.196 nan 8.250 nan 0.000 0.446 105 Y N 0.178 120.432 120.300 -0.076 0.000 2.524 105 Y HA 0.168 4.718 4.550 0.001 0.000 0.266 105 Y C 0.151 176.059 175.900 0.013 0.000 1.180 105 Y CA -0.273 57.831 58.100 0.007 0.000 1.244 105 Y CB 0.049 38.568 38.460 0.098 0.000 1.125 105 Y HN 0.184 nan 8.280 nan 0.000 0.524 106 N N 0.030 118.751 118.700 0.035 0.000 2.725 106 N HA -0.212 4.528 4.740 0.001 0.000 0.251 106 N C -1.431 174.104 175.510 0.043 0.000 1.031 106 N CA 0.349 53.411 53.050 0.021 0.000 0.720 106 N CB -1.539 36.953 38.487 0.008 0.000 0.930 106 N HN 0.243 nan 8.380 nan 0.000 0.543 107 C N 0.303 119.631 119.300 0.046 0.000 2.330 107 C HA 0.302 4.763 4.460 0.001 0.000 0.344 107 C C 1.637 176.601 174.990 -0.044 0.000 1.273 107 C CA -0.846 58.180 59.018 0.014 0.000 1.879 107 C CB 1.143 28.942 27.740 0.098 0.000 2.376 107 C HN 0.452 nan 8.230 nan 0.000 0.534 108 D N 1.249 121.570 120.400 -0.130 0.000 2.144 108 D HA 0.051 4.692 4.640 0.001 0.000 0.200 108 D C 0.159 176.513 176.300 0.089 0.000 0.978 108 D CA 1.626 55.599 54.000 -0.044 0.000 0.833 108 D CB 0.056 40.835 40.800 -0.035 0.000 0.961 108 D HN 0.661 nan 8.370 nan 0.000 0.470 109 F N -1.366 118.629 119.950 0.074 0.000 2.713 109 F HA 0.468 4.996 4.527 0.001 0.000 0.311 109 F C -0.750 175.106 175.800 0.093 0.000 1.141 109 F CA -2.207 55.836 58.000 0.071 0.000 0.939 109 F CB 0.624 39.650 39.000 0.044 0.000 1.325 109 F HN -0.063 nan 8.300 nan 0.000 0.453 110 C N 0.511 120.012 119.300 0.336 0.000 2.358 110 C HA 0.969 5.430 4.460 0.001 0.000 0.354 110 C C -0.534 174.485 174.990 0.049 0.000 1.183 110 C CA -0.970 58.193 59.018 0.241 0.000 2.150 110 C CB 1.157 29.103 27.740 0.343 0.000 2.361 110 C HN 0.818 nan 8.230 nan 0.000 0.535 111 V N 3.246 123.054 119.914 -0.176 0.000 2.483 111 V HA 0.562 4.683 4.120 0.001 0.000 0.297 111 V C -0.381 175.382 176.094 -0.551 0.000 1.027 111 V CA -0.063 62.058 62.300 -0.298 0.000 0.855 111 V CB 1.100 32.845 31.823 -0.130 0.000 0.995 111 V HN 0.995 nan 8.190 nan 0.000 0.424 112 H N 1.695 120.534 119.070 -0.386 0.000 2.907 112 H HA 0.601 5.157 4.556 0.001 0.000 0.361 112 H C 0.347 175.576 175.328 -0.165 0.000 1.194 112 H CA -0.063 55.828 56.048 -0.262 0.000 1.152 112 H CB 2.440 32.004 29.762 -0.331 0.000 1.867 112 H HN 0.791 nan 8.280 nan 0.000 0.561 113 G N -0.082 108.753 108.800 0.058 0.000 2.611 113 G HA2 -0.046 3.914 3.960 0.001 0.000 0.273 113 G HA3 -0.046 3.914 3.960 0.001 0.000 0.273 113 G C 0.561 175.509 174.900 0.080 0.000 1.305 113 G CA -0.478 44.646 45.100 0.039 0.000 1.010 113 G HN 0.718 nan 8.290 nan 0.000 0.509 114 N N -0.273 118.465 118.700 0.064 0.000 2.378 114 N HA 0.088 4.828 4.740 0.001 0.000 0.243 114 N C -0.664 174.887 175.510 0.069 0.000 1.137 114 N CA -0.468 52.629 53.050 0.078 0.000 0.862 114 N CB 0.262 38.783 38.487 0.057 0.000 1.116 114 N HN 0.149 nan 8.380 nan 0.000 0.499 115 D N 0.816 121.260 120.400 0.074 0.000 2.399 115 D HA 0.160 4.801 4.640 0.001 0.000 0.241 115 D C 0.544 176.889 176.300 0.074 0.000 1.133 115 D CA -0.106 53.934 54.000 0.067 0.000 0.890 115 D CB 1.208 42.049 40.800 0.069 0.000 1.201 115 D HN 0.207 nan 8.370 nan 0.000 0.432 116 I N 1.565 122.170 120.570 0.057 0.000 2.598 116 I HA 0.025 4.196 4.170 0.001 0.000 0.284 116 I C 0.543 176.698 176.117 0.063 0.000 1.140 116 I CA 0.422 61.753 61.300 0.051 0.000 1.420 116 I CB 0.177 38.199 38.000 0.036 0.000 1.387 116 I HN 0.308 nan 8.210 nan 0.000 0.553 117 T N 5.319 119.915 114.554 0.070 0.000 3.226 117 T HA 0.588 4.938 4.350 0.001 0.000 0.378 117 T C -0.603 174.113 174.700 0.028 0.000 1.380 117 T CA -0.699 61.447 62.100 0.076 0.000 1.396 117 T CB 0.003 68.982 68.868 0.185 0.000 1.044 117 T HN 0.267 nan 8.240 nan 0.000 0.586 118 L N 2.405 123.636 121.223 0.014 0.000 2.342 118 L HA 0.696 5.036 4.340 0.001 0.000 0.271 118 L C 1.090 177.955 176.870 -0.007 0.000 1.008 118 L CA -1.217 53.622 54.840 -0.003 0.000 0.818 118 L CB 2.224 44.285 42.059 0.004 0.000 1.296 118 L HN 0.668 nan 8.230 nan 0.000 0.427 119 T N -1.983 112.561 114.554 -0.017 0.000 2.766 119 T HA 0.110 4.461 4.350 0.001 0.000 0.295 119 T C 1.406 176.106 174.700 -0.001 0.000 1.024 119 T CA -0.240 61.854 62.100 -0.010 0.000 1.018 119 T CB 1.061 69.919 68.868 -0.017 0.000 1.002 119 T HN 0.478 nan 8.240 nan 0.000 0.532 120 V N -1.297 118.618 119.914 0.002 0.000 2.688 120 V HA -0.116 4.004 4.120 0.001 0.000 0.256 120 V C 1.530 177.624 176.094 0.001 0.000 1.084 120 V CA 1.993 64.295 62.300 0.004 0.000 1.103 120 V CB -1.313 30.512 31.823 0.004 0.000 0.688 120 V HN 0.873 nan 8.190 nan 0.000 0.480 121 D N 1.017 121.415 120.400 -0.002 0.000 2.323 121 D HA 0.347 4.987 4.640 0.001 0.000 0.209 121 D C 1.732 178.030 176.300 -0.004 0.000 0.973 121 D CA 1.213 55.211 54.000 -0.003 0.000 0.874 121 D CB 0.114 40.910 40.800 -0.005 0.000 0.930 121 D HN 0.716 nan 8.370 nan 0.000 0.521 122 G N 0.485 109.282 108.800 -0.004 0.000 2.159 122 G HA2 -0.278 3.682 3.960 0.001 0.000 0.227 122 G HA3 -0.278 3.682 3.960 0.001 0.000 0.227 122 G C 0.127 175.022 174.900 -0.009 0.000 0.986 122 G CA -0.549 44.548 45.100 -0.004 0.000 0.651 122 G HN 0.212 nan 8.290 nan 0.000 0.523 123 R N 0.730 121.223 120.500 -0.013 0.000 2.410 123 R HA 0.359 4.700 4.340 0.001 0.000 0.288 123 R C -0.239 176.045 176.300 -0.027 0.000 1.051 123 R CA -0.696 55.393 56.100 -0.019 0.000 1.021 123 R CB 0.783 31.071 30.300 -0.020 0.000 1.032 123 R HN 0.216 nan 8.270 nan 0.000 0.481 124 D N 1.318 121.699 120.400 -0.031 0.000 2.458 124 D HA -0.047 4.594 4.640 0.001 0.000 0.243 124 D C 0.500 176.755 176.300 -0.075 0.000 1.146 124 D CA 0.482 54.459 54.000 -0.038 0.000 0.877 124 D CB 1.174 41.950 40.800 -0.041 0.000 1.176 124 D HN 0.469 nan 8.370 nan 0.000 0.461 125 T N 3.531 118.011 114.554 -0.123 0.000 2.822 125 T HA -0.211 4.139 4.350 0.001 0.000 0.270 125 T C 0.876 175.277 174.700 -0.498 0.000 1.064 125 T CA 1.269 63.181 62.100 -0.313 0.000 1.131 125 T CB -0.167 68.438 68.868 -0.439 0.000 0.858 125 T HN 0.482 nan 8.240 nan 0.000 0.483 126 Y N 0.355 120.607 120.300 -0.080 0.000 2.720 126 Y HA 0.363 4.914 4.550 0.001 0.000 0.277 126 Y C 1.724 177.565 175.900 -0.099 0.000 1.144 126 Y CA -1.228 56.826 58.100 -0.077 0.000 1.221 126 Y CB -0.105 38.284 38.460 -0.119 0.000 1.163 126 Y HN 0.223 nan 8.280 nan 0.000 0.537 127 E N 1.279 121.477 120.200 -0.003 0.000 2.070 127 E HA -0.296 4.054 4.350 0.001 0.000 0.197 127 E C 1.955 178.564 176.600 0.015 0.000 1.004 127 E CA 1.738 58.130 56.400 -0.013 0.000 0.805 127 E CB 0.160 29.846 29.700 -0.022 0.000 0.744 127 E HN 0.678 nan 8.360 nan 0.000 0.451 128 E N -0.158 120.060 120.200 0.030 0.000 2.021 128 E HA -0.208 4.143 4.350 0.001 0.000 0.200 128 E C 2.172 178.818 176.600 0.078 0.000 1.015 128 E CA 1.806 58.234 56.400 0.045 0.000 0.824 128 E CB -0.005 29.721 29.700 0.043 0.000 0.762 128 E HN 0.191 nan 8.360 nan 0.000 0.454 129 V N 1.235 121.229 119.914 0.133 0.000 2.407 129 V HA -0.257 3.864 4.120 0.001 0.000 0.248 129 V C 2.329 178.527 176.094 0.173 0.000 1.055 129 V CA 1.979 64.392 62.300 0.189 0.000 1.049 129 V CB -0.411 31.602 31.823 0.317 0.000 0.662 129 V HN 0.252 nan 8.190 nan 0.000 0.455 130 K N -0.567 119.891 120.400 0.097 0.000 2.057 130 K HA -0.180 4.141 4.320 0.001 0.000 0.206 130 K C 2.298 178.918 176.600 0.033 0.000 1.050 130 K CA 1.397 57.693 56.287 0.016 0.000 0.935 130 K CB -0.190 32.218 32.500 -0.152 0.000 0.715 130 K HN 0.512 nan 8.250 nan 0.000 0.439 131 Q N -0.045 119.771 119.800 0.027 0.000 2.124 131 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 131 Q C 1.825 177.849 176.000 0.040 0.000 0.977 131 Q CA 1.346 57.164 55.803 0.025 0.000 0.850 131 Q CB -0.062 28.687 28.738 0.019 0.000 0.901 131 Q HN 0.297 nan 8.270 nan 0.000 0.429 132 A N 0.037 122.892 122.820 0.058 0.000 2.235 132 A HA 0.213 4.533 4.320 0.001 0.000 0.208 132 A C 1.403 179.033 177.584 0.077 0.000 1.172 132 A CA 0.748 52.823 52.037 0.064 0.000 0.786 132 A CB -0.533 18.509 19.000 0.070 0.000 0.804 132 A HN 0.472 nan 8.150 nan 0.000 0.479 133 G N -0.446 108.403 108.800 0.083 0.000 2.198 133 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 133 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 133 G C 0.467 175.440 174.900 0.122 0.000 1.025 133 G CA 0.545 45.697 45.100 0.085 0.000 0.769 133 G HN 0.619 nan 8.290 nan 0.000 0.507 134 R N -0.937 119.669 120.500 0.177 0.000 2.767 134 R HA 0.391 4.731 4.340 0.001 0.000 0.377 134 R C -0.478 176.014 176.300 0.320 0.000 1.151 134 R CA -0.407 55.841 56.100 0.247 0.000 1.046 134 R CB 0.628 31.056 30.300 0.213 0.000 1.404 134 R HN 0.401 nan 8.270 nan 0.000 0.580 135 Y N 0.383 120.748 120.300 0.108 0.000 2.406 135 Y HA 0.475 5.025 4.550 0.001 0.000 0.340 135 Y C -1.036 174.862 175.900 -0.003 0.000 0.975 135 Y CA -1.113 57.044 58.100 0.095 0.000 1.056 135 Y CB 1.201 39.706 38.460 0.074 0.000 1.210 135 Y HN -0.121 nan 8.280 nan 0.000 0.448 136 R N 4.101 124.361 120.500 -0.401 0.000 2.744 136 R HA 0.403 4.743 4.340 0.001 0.000 0.279 136 R C -1.228 174.822 176.300 -0.418 0.000 0.977 136 R CA -0.968 54.947 56.100 -0.308 0.000 0.906 136 R CB 2.213 32.309 30.300 -0.341 0.000 1.197 136 R HN 0.817 nan 8.270 nan 0.000 0.463 137 E N 1.177 121.283 120.200 -0.157 0.000 2.191 137 E HA 0.361 4.712 4.350 0.001 0.000 0.274 137 E C -0.239 176.315 176.600 -0.077 0.000 0.948 137 E CA -0.634 55.717 56.400 -0.083 0.000 0.802 137 E CB 1.875 31.611 29.700 0.061 0.000 1.137 137 E HN 0.677 nan 8.360 nan 0.000 0.397 138 C N 0.745 120.003 119.300 -0.070 0.000 2.486 138 C HA 0.563 5.023 4.460 0.001 0.000 0.348 138 C C 0.064 175.036 174.990 -0.029 0.000 1.203 138 C CA -1.183 57.800 59.018 -0.059 0.000 1.911 138 C CB 0.520 28.213 27.740 -0.079 0.000 2.340 138 C HN 0.624 nan 8.230 nan 0.000 0.511 139 K N 1.086 121.471 120.400 -0.024 0.000 2.350 139 K HA 0.247 4.567 4.320 0.001 0.000 0.279 139 K C 0.331 176.932 176.600 0.001 0.000 1.027 139 K CA 0.050 56.334 56.287 -0.005 0.000 0.969 139 K CB 0.659 33.160 32.500 0.001 0.000 0.954 139 K HN 0.723 nan 8.250 nan 0.000 0.474 140 R N 1.472 121.978 120.500 0.010 0.000 2.643 140 R HA 0.018 4.358 4.340 0.001 0.000 0.270 140 R C -0.719 175.598 176.300 0.028 0.000 1.061 140 R CA 0.129 56.236 56.100 0.011 0.000 1.107 140 R CB 0.544 30.851 30.300 0.013 0.000 0.999 140 R HN 0.468 nan 8.270 nan 0.000 0.460 141 T N 4.637 119.208 114.554 0.028 0.000 2.743 141 T HA 0.030 4.380 4.350 0.001 0.000 0.293 141 T C -0.234 174.517 174.700 0.086 0.000 0.945 141 T CA -0.399 61.744 62.100 0.073 0.000 1.030 141 T CB 1.170 70.081 68.868 0.072 0.000 0.912 141 T HN 0.457 nan 8.240 nan 0.000 0.483 142 Q N 1.771 121.658 119.800 0.145 0.000 2.337 142 Q HA 0.285 4.626 4.340 0.001 0.000 0.270 142 Q C 1.170 177.346 176.000 0.294 0.000 1.002 142 Q CA 1.251 57.153 55.803 0.164 0.000 0.888 142 Q CB 0.597 29.419 28.738 0.139 0.000 1.222 142 Q HN 1.096 nan 8.270 nan 0.000 0.400 143 G N 1.910 110.842 108.800 0.220 0.000 2.195 143 G HA2 -0.225 3.736 3.960 0.001 0.000 0.224 143 G HA3 -0.225 3.736 3.960 0.001 0.000 0.224 143 G C -0.348 174.638 174.900 0.143 0.000 0.990 143 G CA 0.040 45.325 45.100 0.307 0.000 0.639 143 G HN 0.789 nan 8.290 nan 0.000 0.514 144 V N 0.467 120.338 119.914 -0.073 0.000 3.120 144 V HA 0.884 5.005 4.120 0.001 0.000 0.303 144 V C -0.530 175.346 176.094 -0.362 0.000 1.238 144 V CA 0.918 63.024 62.300 -0.323 0.000 1.008 144 V CB 2.329 33.650 31.823 -0.836 0.000 1.064 144 V HN 1.754 nan 8.190 nan 0.000 0.434 145 S N 1.463 116.938 115.700 -0.375 0.000 2.615 145 S HA 0.403 4.873 4.470 0.001 0.000 0.269 145 S C 0.608 175.079 174.600 -0.215 0.000 1.161 145 S CA 0.100 58.132 58.200 -0.281 0.000 0.817 145 S CB 1.383 64.524 63.200 -0.100 0.000 1.131 145 S HN 1.430 nan 8.310 nan 0.000 0.467 146 T N -1.439 113.115 114.554 -0.000 0.000 2.867 146 T HA -0.047 4.304 4.350 0.001 0.000 0.268 146 T C 1.652 176.389 174.700 0.062 0.000 1.057 146 T CA 1.914 64.083 62.100 0.115 0.000 1.136 146 T CB -1.210 67.801 68.868 0.239 0.000 0.874 146 T HN 0.647 nan 8.240 nan 0.000 0.466 147 T N 2.001 116.577 114.554 0.036 0.000 2.821 147 T HA -0.076 4.274 4.350 0.001 0.000 0.267 147 T C 1.739 176.447 174.700 0.015 0.000 1.046 147 T CA 1.514 63.632 62.100 0.030 0.000 1.139 147 T CB -0.603 68.281 68.868 0.025 0.000 0.871 147 T HN 0.639 nan 8.240 nan 0.000 0.454 148 D N 1.225 121.620 120.400 -0.009 0.000 2.104 148 D HA -0.087 4.554 4.640 0.001 0.000 0.194 148 D C 2.012 178.315 176.300 0.004 0.000 0.994 148 D CA 1.134 55.127 54.000 -0.011 0.000 0.830 148 D CB -0.435 40.344 40.800 -0.035 0.000 0.959 148 D HN 0.314 nan 8.370 nan 0.000 0.452 149 L N -0.234 120.990 121.223 0.002 0.000 2.056 149 L HA -0.114 4.226 4.340 0.001 0.000 0.207 149 L C 2.721 179.630 176.870 0.064 0.000 1.078 149 L CA 0.559 55.425 54.840 0.043 0.000 0.749 149 L CB -0.440 41.655 42.059 0.060 0.000 0.901 149 L HN 0.051 nan 8.230 nan 0.000 0.433 150 V N 0.527 120.478 119.914 0.063 0.000 2.252 150 V HA -0.298 3.822 4.120 0.001 0.000 0.249 150 V C 2.668 178.784 176.094 0.037 0.000 1.056 150 V CA 2.228 64.562 62.300 0.057 0.000 1.022 150 V CB -1.387 30.469 31.823 0.054 0.000 0.641 150 V HN 0.602 nan 8.190 nan 0.000 0.445 151 G N 0.096 108.912 108.800 0.026 0.000 2.476 151 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 151 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 151 G C 1.061 175.966 174.900 0.008 0.000 1.164 151 G CA 0.459 45.567 45.100 0.014 0.000 0.768 151 G HN 0.475 nan 8.290 nan 0.000 0.560 188 T N 2.089 116.354 114.554 -0.481 0.000 3.058 188 T HA 0.538 4.888 4.350 0.001 0.000 0.278 188 T C 0.779 175.002 174.700 -0.796 0.000 0.974 188 T CA 0.384 62.241 62.100 -0.405 0.000 0.893 188 T CB 0.402 69.146 68.868 -0.207 0.000 1.138 188 T HN 1.739 nan 8.240 nan 0.000 0.529 189 G N 0.986 108.766 108.800 -1.699 0.000 2.862 189 G HA2 -0.027 3.934 3.960 0.001 0.000 0.686 189 G HA3 -0.027 3.934 3.960 0.001 0.000 0.686 189 G C 0.270 174.879 174.900 -0.485 0.000 1.134 189 G CA -0.168 44.157 45.100 -1.291 0.000 0.791 189 G HN 1.206 nan 8.290 nan 0.000 0.592 190 V N -1.075 118.688 119.914 -0.252 0.000 3.572 190 V HA 0.572 4.692 4.120 0.001 0.000 0.260 190 V C 1.515 177.605 176.094 -0.006 0.000 1.324 190 V CA 1.451 63.682 62.300 -0.114 0.000 1.068 190 V CB 0.309 32.074 31.823 -0.097 0.000 0.837 190 V HN 1.753 nan 8.190 nan 0.000 0.450 191 S N 1.273 117.014 115.700 0.068 0.000 2.560 191 S HA 0.139 4.610 4.470 0.001 0.000 0.284 191 S C 0.760 175.438 174.600 0.130 0.000 1.327 191 S CA -0.046 58.236 58.200 0.136 0.000 1.055 191 S CB 0.728 64.068 63.200 0.233 0.000 0.868 191 S HN 0.583 nan 8.310 nan 0.000 0.506 192 Q N 3.029 122.909 119.800 0.133 0.000 2.219 192 Q HA 0.135 4.475 4.340 0.001 0.000 0.209 192 Q C -0.212 175.873 176.000 0.142 0.000 0.854 192 Q CA -0.241 55.621 55.803 0.099 0.000 0.960 192 Q CB -0.058 28.716 28.738 0.060 0.000 1.116 192 Q HN 0.753 nan 8.270 nan 0.000 0.500 193 F N 1.869 121.861 119.950 0.069 0.000 2.623 193 F HA -0.050 4.478 4.527 0.001 0.000 0.383 193 F C -0.212 175.596 175.800 0.013 0.000 1.077 193 F CA 0.113 58.155 58.000 0.069 0.000 1.268 193 F CB 0.422 39.484 39.000 0.103 0.000 1.053 193 F HN -0.032 nan 8.300 nan 0.000 0.571 194 L N 6.650 127.432 121.223 -0.735 0.000 2.335 194 L HA 0.258 4.599 4.340 0.001 0.000 0.268 194 L C -0.322 175.931 176.870 -1.028 0.000 1.037 194 L CA -0.807 53.633 54.840 -0.667 0.000 0.895 194 L CB 0.934 42.802 42.059 -0.317 0.000 1.266 194 L HN 0.622 nan 8.230 nan 0.000 0.439 195 Q N 2.647 121.824 119.800 -1.040 0.000 2.327 195 Q HA 0.476 4.816 4.340 0.001 0.000 0.254 195 Q C -0.093 175.685 176.000 -0.371 0.000 0.952 195 Q CA -0.025 55.332 55.803 -0.743 0.000 0.884 195 Q CB 1.335 29.816 28.738 -0.428 0.000 1.224 195 Q HN 0.630 nan 8.270 nan 0.000 0.422 196 T N -1.099 113.331 114.554 -0.207 0.000 2.841 196 T HA 0.401 4.751 4.350 0.001 0.000 0.296 196 T C 0.696 175.370 174.700 -0.043 0.000 1.166 196 T CA -0.200 61.831 62.100 -0.115 0.000 1.007 196 T CB 0.860 69.673 68.868 -0.091 0.000 1.253 196 T HN 0.606 nan 8.240 nan 0.000 0.511 197 S N 0.224 115.911 115.700 -0.021 0.000 2.382 197 S HA -0.213 4.258 4.470 0.001 0.000 0.228 197 S C 1.950 176.567 174.600 0.029 0.000 1.027 197 S CA 1.517 59.724 58.200 0.011 0.000 0.991 197 S CB -0.804 62.404 63.200 0.014 0.000 0.823 197 S HN 0.750 nan 8.310 nan 0.000 0.469 198 Q N 1.608 121.421 119.800 0.022 0.000 2.084 198 Q HA 0.027 4.368 4.340 0.001 0.000 0.202 198 Q C 2.009 178.054 176.000 0.075 0.000 0.978 198 Q CA 1.725 57.553 55.803 0.042 0.000 0.844 198 Q CB -0.370 28.385 28.738 0.029 0.000 0.898 198 Q HN 0.702 nan 8.270 nan 0.000 0.426 199 K N -0.387 120.052 120.400 0.066 0.000 2.097 199 K HA -0.074 4.246 4.320 0.001 0.000 0.206 199 K C 2.003 178.680 176.600 0.129 0.000 1.049 199 K CA 1.358 57.709 56.287 0.107 0.000 0.933 199 K CB -0.120 32.425 32.500 0.075 0.000 0.717 199 K HN 0.267 nan 8.250 nan 0.000 0.442 200 I N 0.771 121.392 120.570 0.085 0.000 2.252 200 I HA -0.257 3.913 4.170 0.001 0.000 0.245 200 I C 2.146 178.353 176.117 0.149 0.000 1.102 200 I CA 1.162 62.521 61.300 0.098 0.000 1.385 200 I CB -0.175 37.862 38.000 0.063 0.000 1.064 200 I HN 0.089 nan 8.210 nan 0.000 0.414 201 I N 0.357 121.001 120.570 0.123 0.000 2.226 201 I HA -0.327 3.844 4.170 0.001 0.000 0.245 201 I C 2.571 178.786 176.117 0.164 0.000 1.100 201 I CA 1.497 62.869 61.300 0.120 0.000 1.374 201 I CB -0.348 37.704 38.000 0.085 0.000 1.057 201 I HN 0.289 nan 8.210 nan 0.000 0.413 202 Q N -0.338 119.583 119.800 0.202 0.000 2.124 202 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 202 Q C 2.012 178.220 176.000 0.347 0.000 0.977 202 Q CA 1.619 57.558 55.803 0.227 0.000 0.850 202 Q CB -0.051 28.823 28.738 0.227 0.000 0.901 202 Q HN 0.410 nan 8.270 nan 0.000 0.429 203 F N -0.141 119.918 119.950 0.182 0.000 2.569 203 F HA 0.205 4.732 4.527 0.001 0.000 0.295 203 F C 0.944 176.834 175.800 0.150 0.000 1.115 203 F CA -0.107 58.066 58.000 0.289 0.000 1.450 203 F CB 0.054 39.172 39.000 0.196 0.000 1.107 203 F HN -0.123 nan 8.300 nan 0.000 0.563 204 A N -0.517 122.445 122.820 0.237 0.000 2.354 204 A HA 0.366 4.687 4.320 0.001 0.000 0.269 204 A C 1.345 178.952 177.584 0.039 0.000 1.109 204 A CA 0.005 52.097 52.037 0.092 0.000 0.800 204 A CB 0.338 19.385 19.000 0.078 0.000 1.045 204 A HN 0.178 nan 8.150 nan 0.000 0.489 205 S N 1.187 116.863 115.700 -0.039 0.000 2.428 205 S HA 0.179 4.649 4.470 0.001 0.000 0.230 205 S C 1.641 176.240 174.600 -0.001 0.000 1.014 205 S CA 1.152 59.320 58.200 -0.053 0.000 0.957 205 S CB -0.170 62.959 63.200 -0.119 0.000 0.784 205 S HN 2.161 nan 8.310 nan 0.000 0.499 206 G N 1.282 110.093 108.800 0.019 0.000 2.148 206 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 206 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 206 G C -0.171 174.767 174.900 0.063 0.000 0.981 206 G CA 0.164 45.292 45.100 0.047 0.000 0.670 206 G HN 0.323 nan 8.290 nan 0.000 0.528 207 K N 0.874 121.322 120.400 0.079 0.000 2.138 207 K HA 0.580 4.900 4.320 0.001 0.000 0.263 207 K C 0.483 177.223 176.600 0.233 0.000 0.965 207 K CA -0.528 55.834 56.287 0.126 0.000 0.868 207 K CB 1.478 34.050 32.500 0.119 0.000 1.083 207 K HN 0.528 nan 8.250 nan 0.000 0.443 208 E N 2.543 122.830 120.200 0.145 0.000 2.283 208 E HA 0.278 4.628 4.350 0.001 0.000 0.267 208 E C -2.205 174.340 176.600 -0.091 0.000 1.045 208 E CA -2.005 54.427 56.400 0.054 0.000 0.884 208 E CB 0.551 30.248 29.700 -0.005 0.000 1.106 208 E HN 0.220 nan 8.360 nan 0.000 0.408 209 P HA -0.040 nan 4.420 nan 0.000 0.265 209 P C -0.843 176.316 177.300 -0.235 0.000 1.193 209 P CA 0.190 62.897 63.100 -0.654 0.000 0.765 209 P CB 0.537 31.768 31.700 -0.783 0.000 0.823 210 Q N 3.098 122.824 119.800 -0.124 0.000 2.204 210 Q HA 0.459 4.799 4.340 0.001 0.000 0.254 210 Q C -2.239 173.726 176.000 -0.059 0.000 0.981 210 Q CA -2.274 53.493 55.803 -0.061 0.000 0.897 210 Q CB -0.177 28.552 28.738 -0.015 0.000 1.273 210 Q HN 0.296 nan 8.270 nan 0.000 0.464 211 P HA 0.117 nan 4.420 nan 0.000 0.268 211 P C 0.465 177.749 177.300 -0.027 0.000 1.204 211 P CA 0.893 63.971 63.100 -0.036 0.000 0.768 211 P CB 0.377 32.061 31.700 -0.027 0.000 0.842 212 G N 1.450 110.234 108.800 -0.027 0.000 2.195 212 G HA2 -0.207 3.753 3.960 0.001 0.000 0.246 212 G HA3 -0.207 3.753 3.960 0.001 0.000 0.246 212 G C -0.022 174.866 174.900 -0.020 0.000 0.984 212 G CA -0.349 44.739 45.100 -0.021 0.000 0.633 212 G HN 0.562 nan 8.290 nan 0.000 0.525 213 E N 1.035 121.220 120.200 -0.024 0.000 2.266 213 E HA 0.485 4.835 4.350 0.001 0.000 0.277 213 E C -0.430 176.162 176.600 -0.014 0.000 1.018 213 E CA -0.187 56.206 56.400 -0.011 0.000 0.840 213 E CB 1.023 30.726 29.700 0.005 0.000 1.082 213 E HN 0.135 nan 8.360 nan 0.000 0.395 214 T N 2.023 116.578 114.554 0.001 0.000 2.744 214 T HA 0.203 4.554 4.350 0.001 0.000 0.291 214 T C -0.031 174.698 174.700 0.048 0.000 0.957 214 T CA -0.590 61.513 62.100 0.005 0.000 1.002 214 T CB 0.747 69.606 68.868 -0.014 0.000 0.919 214 T HN 0.108 nan 8.240 nan 0.000 0.468 215 V N 5.902 125.846 119.914 0.051 0.000 2.432 215 V HA 0.370 4.490 4.120 0.001 0.000 0.271 215 V C 0.135 176.300 176.094 0.118 0.000 1.046 215 V CA -0.418 61.950 62.300 0.113 0.000 0.945 215 V CB 0.248 32.113 31.823 0.069 0.000 0.992 215 V HN 0.763 nan 8.190 nan 0.000 0.471 216 I N 5.599 126.249 120.570 0.133 0.000 2.436 216 I HA 0.388 4.558 4.170 0.001 0.000 0.289 216 I C -1.032 175.181 176.117 0.161 0.000 1.010 216 I CA -0.776 60.589 61.300 0.108 0.000 1.098 216 I CB 1.706 39.719 38.000 0.022 0.000 1.266 216 I HN 0.533 nan 8.210 nan 0.000 0.434 217 Y N 7.565 127.909 120.300 0.073 0.000 2.330 217 Y HA 0.655 5.205 4.550 0.000 0.000 0.336 217 Y C -0.509 175.488 175.900 0.162 0.000 1.036 217 Y CA -0.776 57.379 58.100 0.092 0.000 1.125 217 Y CB 1.362 39.894 38.460 0.121 0.000 1.194 217 Y HN 0.328 nan 8.280 nan 0.000 0.469 218 V N 2.454 122.118 119.914 -0.416 0.000 2.914 218 V HA 1.053 5.173 4.120 0.001 0.000 0.314 218 V C -0.985 174.828 176.094 -0.468 0.000 1.084 218 V CA -0.645 61.552 62.300 -0.171 0.000 0.963 218 V CB 1.251 33.213 31.823 0.232 0.000 1.025 218 V HN 1.109 nan 8.190 nan 0.000 0.432 219 A N 1.246 124.006 122.820 -0.099 0.000 2.539 219 A HA 1.103 5.423 4.320 0.001 0.000 0.296 219 A C 0.030 177.565 177.584 -0.082 0.000 1.073 219 A CA -0.092 51.877 52.037 -0.113 0.000 0.700 219 A CB 1.651 20.624 19.000 -0.045 0.000 1.296 219 A HN 2.594 nan 8.150 nan 0.000 0.405 220 G N -1.448 107.128 108.800 -0.373 0.000 2.336 220 G HA2 0.604 4.564 3.960 0.001 0.000 0.286 220 G HA3 0.604 4.564 3.960 0.001 0.000 0.286 220 G C 0.552 175.256 174.900 -0.326 0.000 1.269 220 G CA 0.387 45.209 45.100 -0.462 0.000 0.873 220 G HN 1.741 nan 8.290 nan 0.000 0.494 221 A N -1.320 121.467 122.820 -0.055 0.000 1.897 221 A HA 0.463 4.784 4.320 0.001 0.000 0.215 221 A C 1.240 178.858 177.584 0.057 0.000 1.181 221 A CA 1.707 53.780 52.037 0.061 0.000 0.620 221 A CB -0.792 18.258 19.000 0.082 0.000 0.821 221 A HN 1.551 nan 8.150 nan 0.000 0.443 222 F N -0.067 119.816 119.950 -0.113 0.000 2.970 222 F HA -0.184 4.344 4.527 0.001 0.000 0.251 222 F C 0.047 175.815 175.800 -0.053 0.000 0.993 222 F CA 0.650 58.452 58.000 -0.331 0.000 0.869 222 F CB -1.860 36.963 39.000 -0.295 0.000 0.762 222 F HN 0.321 nan 8.300 nan 0.000 0.817 223 D N 0.648 121.171 120.400 0.206 0.000 2.210 223 D HA 0.465 5.106 4.640 0.001 0.000 0.249 223 D C 0.686 177.215 176.300 0.383 0.000 1.078 223 D CA -0.222 53.934 54.000 0.259 0.000 0.875 223 D CB 0.685 41.612 40.800 0.211 0.000 1.175 223 D HN 0.264 nan 8.370 nan 0.000 0.440 224 L N 3.183 124.622 121.223 0.359 0.000 3.762 224 L HA -0.270 4.070 4.340 0.001 0.000 0.460 224 L C -0.101 177.056 176.870 0.478 0.000 1.255 224 L CA -0.192 54.884 54.840 0.394 0.000 0.783 224 L CB -1.489 40.789 42.059 0.366 0.000 1.600 224 L HN 0.506 nan 8.230 nan 0.000 0.862 225 F N 2.422 122.535 119.950 0.272 0.000 2.512 225 F HA 0.083 4.610 4.527 0.001 0.000 0.406 225 F C 1.134 177.084 175.800 0.250 0.000 0.990 225 F CA 0.779 58.920 58.000 0.235 0.000 1.137 225 F CB 0.163 39.223 39.000 0.100 0.000 0.960 225 F HN 0.398 nan 8.300 nan 0.000 0.533 226 H N 3.676 122.665 119.070 -0.135 0.000 2.960 226 H HA 0.389 4.946 4.556 0.001 0.000 0.303 226 H C 0.410 175.517 175.328 -0.368 0.000 1.412 226 H CA -0.858 55.049 56.048 -0.236 0.000 1.227 226 H CB 0.001 29.672 29.762 -0.151 0.000 1.912 226 H HN 0.370 nan 8.280 nan 0.000 0.583 227 I N 0.782 121.326 120.570 -0.043 0.000 2.493 227 I HA 0.010 4.180 4.170 0.001 0.000 0.254 227 I C 2.183 178.288 176.117 -0.019 0.000 1.160 227 I CA 1.901 63.157 61.300 -0.072 0.000 1.445 227 I CB -0.891 37.063 38.000 -0.076 0.000 1.086 227 I HN 0.895 nan 8.210 nan 0.000 0.433 228 G N -0.787 108.100 108.800 0.146 0.000 2.418 228 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 228 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 228 G C 1.500 176.318 174.900 -0.137 0.000 1.158 228 G CA 1.259 46.367 45.100 0.014 0.000 0.771 228 G HN 0.538 nan 8.290 nan 0.000 0.545 229 H N -0.689 118.187 119.070 -0.324 0.000 2.357 229 H HA 0.023 4.580 4.556 0.001 0.000 0.301 229 H C 2.753 178.021 175.328 -0.099 0.000 1.082 229 H CA 0.799 56.693 56.048 -0.256 0.000 1.342 229 H CB 0.066 29.472 29.762 -0.593 0.000 1.389 229 H HN 0.203 nan 8.280 nan 0.000 0.511 230 V N 1.098 120.932 119.914 -0.134 0.000 2.295 230 V HA -0.261 3.859 4.120 0.001 0.000 0.246 230 V C 1.730 177.841 176.094 0.029 0.000 1.049 230 V CA 2.019 64.333 62.300 0.023 0.000 1.024 230 V CB -0.299 31.526 31.823 0.003 0.000 0.648 230 V HN 0.493 nan 8.190 nan 0.000 0.447 231 D N -0.562 119.841 120.400 0.004 0.000 2.123 231 D HA -0.191 4.449 4.640 0.001 0.000 0.196 231 D C 1.870 178.170 176.300 -0.001 0.000 0.992 231 D CA 1.366 55.358 54.000 -0.014 0.000 0.833 231 D CB -0.354 40.447 40.800 0.002 0.000 0.954 231 D HN 0.456 nan 8.370 nan 0.000 0.455 232 F N 1.421 121.323 119.950 -0.081 0.000 2.069 232 F HA -0.157 4.370 4.527 0.000 0.000 0.298 232 F C 2.138 177.884 175.800 -0.089 0.000 1.113 232 F CA 1.283 59.238 58.000 -0.075 0.000 1.214 232 F CB -0.529 38.446 39.000 -0.042 0.000 0.978 232 F HN -0.111 nan 8.300 nan 0.000 0.474 233 L N 0.060 121.170 121.223 -0.188 0.000 2.083 233 L HA -0.184 4.156 4.340 0.001 0.000 0.209 233 L C 2.596 179.132 176.870 -0.555 0.000 1.083 233 L CA 1.626 56.267 54.840 -0.333 0.000 0.752 233 L CB -0.821 41.261 42.059 0.039 0.000 0.899 233 L HN 0.270 nan 8.230 nan 0.000 0.433 234 E N 0.590 120.370 120.200 -0.700 0.000 2.077 234 E HA -0.226 4.124 4.350 0.001 0.000 0.193 234 E C 2.088 178.365 176.600 -0.538 0.000 0.989 234 E CA 1.185 56.959 56.400 -1.044 0.000 0.800 234 E CB 0.189 29.484 29.700 -0.675 0.000 0.746 234 E HN 0.436 nan 8.360 nan 0.000 0.452 235 K N 0.185 120.362 120.400 -0.372 0.000 2.057 235 K HA -0.086 4.234 4.320 0.001 0.000 0.206 235 K C 2.269 178.698 176.600 -0.285 0.000 1.050 235 K CA 1.045 57.174 56.287 -0.264 0.000 0.935 235 K CB -0.210 32.174 32.500 -0.193 0.000 0.715 235 K HN 0.057 nan 8.250 nan 0.000 0.439 236 V N 1.469 121.131 119.914 -0.419 0.000 2.324 236 V HA -0.278 3.842 4.120 0.001 0.000 0.250 236 V C 2.401 178.357 176.094 -0.231 0.000 1.060 236 V CA 1.782 63.852 62.300 -0.383 0.000 1.042 236 V CB -0.745 30.732 31.823 -0.578 0.000 0.650 236 V HN 0.440 nan 8.190 nan 0.000 0.450 237 H N 0.443 119.312 119.070 -0.334 0.000 2.491 237 H HA -0.052 4.505 4.556 0.001 0.000 0.290 237 H C 2.387 177.617 175.328 -0.164 0.000 1.050 237 H CA 1.212 57.124 56.048 -0.228 0.000 1.309 237 H CB 0.215 29.811 29.762 -0.276 0.000 1.392 237 H HN 0.381 nan 8.280 nan 0.000 0.554 238 R N -0.014 120.425 120.500 -0.102 0.000 2.276 238 R HA 0.027 4.368 4.340 0.001 0.000 0.203 238 R C 2.250 178.484 176.300 -0.111 0.000 1.017 238 R CA 0.059 56.103 56.100 -0.094 0.000 1.010 238 R CB 0.181 30.430 30.300 -0.085 0.000 0.900 238 R HN 0.290 nan 8.270 nan 0.000 0.469 239 L N 0.238 121.382 121.223 -0.133 0.000 2.465 239 L HA 0.019 4.359 4.340 0.001 0.000 0.224 239 L C 0.814 177.625 176.870 -0.100 0.000 1.145 239 L CA 0.134 54.907 54.840 -0.112 0.000 0.834 239 L CB -0.048 41.939 42.059 -0.119 0.000 0.944 239 L HN 0.116 nan 8.230 nan 0.000 0.451 240 A N -1.226 121.520 122.820 -0.122 0.000 2.556 240 A HA 0.280 4.600 4.320 0.001 0.000 0.294 240 A C 0.690 178.207 177.584 -0.113 0.000 1.091 240 A CA -0.568 51.408 52.037 -0.101 0.000 0.704 240 A CB 1.319 20.263 19.000 -0.092 0.000 1.300 240 A HN 0.059 nan 8.150 nan 0.000 0.406 241 E N 0.076 120.229 120.200 -0.078 0.000 2.072 241 E HA -0.086 4.264 4.350 0.001 0.000 0.191 241 E C 0.140 176.691 176.600 -0.082 0.000 0.985 241 E CA 0.928 57.288 56.400 -0.067 0.000 0.801 241 E CB 0.054 29.729 29.700 -0.042 0.000 0.750 241 E HN 0.529 nan 8.360 nan 0.000 0.452 242 R N 1.307 121.760 120.500 -0.078 0.000 2.564 242 R HA 0.305 4.645 4.340 0.001 0.000 0.282 242 R C -2.507 173.749 176.300 -0.074 0.000 1.573 242 R CA -1.686 54.373 56.100 -0.067 0.000 1.588 242 R CB 1.558 31.843 30.300 -0.025 0.000 1.154 242 R HN 0.124 nan 8.270 nan 0.000 0.606 243 P HA -0.017 nan 4.420 nan 0.000 0.279 243 P C -1.250 176.040 177.300 -0.017 0.000 1.239 243 P CA -0.205 62.801 63.100 -0.157 0.000 0.789 243 P CB 0.792 32.252 31.700 -0.400 0.000 0.933 244 Y N 3.243 123.494 120.300 -0.082 0.000 2.526 244 Y HA 0.456 5.007 4.550 0.001 0.000 0.328 244 Y C -0.494 175.384 175.900 -0.037 0.000 0.995 244 Y CA -0.777 57.296 58.100 -0.044 0.000 1.304 244 Y CB 0.490 38.931 38.460 -0.033 0.000 1.096 244 Y HN 0.187 nan 8.280 nan 0.000 0.499 245 I N 7.360 127.842 120.570 -0.146 0.000 2.325 245 I HA 0.283 4.453 4.170 0.001 0.000 0.291 245 I C -0.430 175.579 176.117 -0.180 0.000 1.019 245 I CA -0.326 60.916 61.300 -0.098 0.000 1.302 245 I CB 0.981 38.932 38.000 -0.081 0.000 1.401 245 I HN 0.515 nan 8.210 nan 0.000 0.485 246 I N 6.281 126.812 120.570 -0.064 0.000 2.321 246 I HA 0.394 4.565 4.170 0.001 0.000 0.291 246 I C 0.332 176.355 176.117 -0.155 0.000 0.998 246 I CA -0.412 60.832 61.300 -0.094 0.000 1.227 246 I CB 1.516 39.510 38.000 -0.011 0.000 1.368 246 I HN 0.578 nan 8.210 nan 0.000 0.466 247 A N 5.353 128.024 122.820 -0.248 0.000 2.260 247 A HA 0.648 4.968 4.320 0.001 0.000 0.312 247 A C 0.417 177.848 177.584 -0.255 0.000 1.321 247 A CA -0.458 51.369 52.037 -0.349 0.000 0.928 247 A CB 0.336 18.985 19.000 -0.585 0.000 1.158 247 A HN 0.838 nan 8.150 nan 0.000 0.542 248 G N 2.175 110.828 108.800 -0.244 0.000 2.349 248 G HA2 0.508 4.468 3.960 0.001 0.000 0.281 248 G HA3 0.508 4.468 3.960 0.001 0.000 0.281 248 G C -0.354 174.511 174.900 -0.058 0.000 1.182 248 G CA -0.389 44.705 45.100 -0.009 0.000 0.899 248 G HN 0.688 nan 8.290 nan 0.000 0.455 249 L N 3.333 124.516 121.223 -0.066 0.000 2.265 249 L HA 0.304 4.644 4.340 0.001 0.000 0.289 249 L C 0.331 177.165 176.870 -0.059 0.000 1.033 249 L CA -0.864 53.933 54.840 -0.072 0.000 0.814 249 L CB 1.006 43.004 42.059 -0.101 0.000 1.203 249 L HN 0.601 nan 8.230 nan 0.000 0.423 250 H N 2.227 121.344 119.070 0.078 0.000 2.771 250 H HA 0.127 4.684 4.556 0.001 0.000 0.364 250 H C -0.292 175.037 175.328 0.002 0.000 1.133 250 H CA -0.536 55.581 56.048 0.114 0.000 1.423 250 H CB 0.731 30.692 29.762 0.332 0.000 1.425 250 H HN 0.320 nan 8.280 nan 0.000 0.606 251 F N 1.426 121.493 119.950 0.195 0.000 2.545 251 F HA -0.139 4.388 4.527 0.000 0.000 0.348 251 F C 1.745 177.504 175.800 -0.069 0.000 1.163 251 F CA 0.093 58.118 58.000 0.042 0.000 1.331 251 F CB 0.427 39.452 39.000 0.042 0.000 1.138 251 F HN 0.642 nan 8.300 nan 0.000 0.602 252 D N 0.406 120.798 120.400 -0.013 0.000 2.104 252 D HA -0.180 4.460 4.640 0.001 0.000 0.194 252 D C 1.966 178.015 176.300 -0.418 0.000 0.994 252 D CA 1.402 55.125 54.000 -0.461 0.000 0.830 252 D CB -0.074 40.208 40.800 -0.863 0.000 0.959 252 D HN 0.551 nan 8.370 nan 0.000 0.452 253 Q N 0.349 120.078 119.800 -0.119 0.000 2.167 253 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 253 Q C 2.033 178.034 176.000 0.002 0.000 0.970 253 Q CA 0.839 56.626 55.803 -0.027 0.000 0.855 253 Q CB -0.150 28.615 28.738 0.044 0.000 0.911 253 Q HN 0.317 nan 8.270 nan 0.000 0.438 254 E N 0.281 120.517 120.200 0.060 0.000 2.047 254 E HA -0.095 4.255 4.350 0.001 0.000 0.191 254 E C 2.017 178.658 176.600 0.069 0.000 0.987 254 E CA 0.799 57.278 56.400 0.132 0.000 0.799 254 E CB -0.055 29.782 29.700 0.228 0.000 0.752 254 E HN 0.064 nan 8.360 nan 0.000 0.449 255 V N 1.822 121.678 119.914 -0.097 0.000 2.332 255 V HA -0.288 3.832 4.120 0.001 0.000 0.248 255 V C 2.426 178.224 176.094 -0.493 0.000 1.055 255 V CA 2.084 64.075 62.300 -0.516 0.000 1.038 255 V CB -0.824 30.812 31.823 -0.312 0.000 0.651 255 V HN 0.468 nan 8.190 nan 0.000 0.450 256 N N -0.598 117.935 118.700 -0.279 0.000 2.166 256 N HA -0.271 4.470 4.740 0.001 0.000 0.186 256 N C 2.052 177.541 175.510 -0.036 0.000 1.019 256 N CA 1.735 54.716 53.050 -0.115 0.000 0.856 256 N CB -0.241 38.234 38.487 -0.021 0.000 0.993 256 N HN 0.724 nan 8.380 nan 0.000 0.426 257 H N -0.013 119.004 119.070 -0.088 0.000 2.321 257 H HA -0.196 4.360 4.556 0.001 0.000 0.300 257 H C 1.745 177.067 175.328 -0.009 0.000 1.087 257 H CA 2.160 58.192 56.048 -0.027 0.000 1.319 257 H CB -0.190 29.562 29.762 -0.016 0.000 1.379 257 H HN 0.473 nan 8.280 nan 0.000 0.501 258 Y N -0.185 119.992 120.300 -0.205 0.000 2.503 258 Y HA 0.260 4.811 4.550 0.001 0.000 0.278 258 Y C 2.028 177.852 175.900 -0.126 0.000 1.111 258 Y CA 0.264 58.211 58.100 -0.254 0.000 1.270 258 Y CB -0.049 38.281 38.460 -0.216 0.000 1.063 258 Y HN -0.081 nan 8.280 nan 0.000 0.548 259 K N 0.843 121.015 120.400 -0.381 0.000 2.352 259 K HA 0.383 4.703 4.320 0.001 0.000 0.194 259 K C 0.953 177.522 176.600 -0.052 0.000 1.038 259 K CA 0.725 56.859 56.287 -0.255 0.000 1.023 259 K CB 0.270 32.509 32.500 -0.436 0.000 0.840 259 K HN 0.619 nan 8.250 nan 0.000 0.519 260 G N 1.011 109.805 108.800 -0.010 0.000 2.693 260 G HA2 -0.312 3.648 3.960 0.001 0.000 0.226 260 G HA3 -0.312 3.648 3.960 0.001 0.000 0.226 260 G C -0.689 174.338 174.900 0.211 0.000 1.354 260 G CA -0.228 44.921 45.100 0.082 0.000 0.873 260 G HN 0.209 nan 8.290 nan 0.000 0.562 261 K N -2.021 118.472 120.400 0.156 0.000 2.020 261 K HA -0.281 4.040 4.320 0.001 0.000 0.142 261 K C 0.974 177.630 176.600 0.094 0.000 1.458 261 K CA 1.665 58.018 56.287 0.109 0.000 0.544 261 K CB -1.263 31.297 32.500 0.101 0.000 0.566 261 K HN 0.749 nan 8.250 nan 0.000 0.927 262 N N 0.530 119.215 118.700 -0.024 0.000 2.276 262 N HA 0.061 4.801 4.740 0.001 0.000 0.212 262 N C -0.344 175.261 175.510 0.158 0.000 1.127 262 N CA 0.174 53.254 53.050 0.050 0.000 0.834 262 N CB 0.138 38.583 38.487 -0.071 0.000 1.014 262 N HN 0.215 nan 8.380 nan 0.000 0.491 263 Y N 2.246 122.667 120.300 0.201 0.000 2.326 263 Y HA 0.194 4.745 4.550 0.001 0.000 0.333 263 Y C -1.704 174.167 175.900 -0.048 0.000 1.240 263 Y CA -1.792 56.377 58.100 0.114 0.000 1.365 263 Y CB 0.198 38.656 38.460 -0.003 0.000 1.289 263 Y HN 0.042 nan 8.280 nan 0.000 0.548 264 P HA 0.081 nan 4.420 nan 0.000 0.277 264 P C -0.242 177.290 177.300 0.387 0.000 1.240 264 P CA -0.172 63.056 63.100 0.214 0.000 0.798 264 P CB 1.053 32.752 31.700 -0.001 0.000 0.979 268 L N 0.449 121.621 121.223 -0.085 0.000 2.131 268 L HA 0.011 4.351 4.340 0.001 0.000 0.210 268 L C 1.804 178.506 176.870 -0.280 0.000 1.092 268 L CA 1.980 56.672 54.840 -0.247 0.000 0.759 268 L CB -0.896 40.940 42.059 -0.372 0.000 0.903 268 L HN 0.648 nan 8.230 nan 0.000 0.435 269 H N -0.426 118.679 119.070 0.057 0.000 2.395 269 H HA -0.027 4.529 4.556 0.001 0.000 0.299 269 H C 2.038 177.293 175.328 -0.122 0.000 1.070 269 H CA 1.562 57.649 56.048 0.065 0.000 1.356 269 H CB -0.022 29.878 29.762 0.229 0.000 1.401 269 H HN 0.537 nan 8.280 nan 0.000 0.524 270 E N 1.006 121.119 120.200 -0.144 0.000 2.072 270 E HA -0.106 4.244 4.350 0.001 0.000 0.191 270 E C 2.347 178.727 176.600 -0.368 0.000 0.985 270 E CA 0.509 56.551 56.400 -0.597 0.000 0.801 270 E CB 0.035 29.569 29.700 -0.277 0.000 0.750 270 E HN 0.365 nan 8.360 nan 0.000 0.452 271 R N 0.249 120.655 120.500 -0.156 0.000 2.115 271 R HA -0.048 4.293 4.340 0.001 0.000 0.230 271 R C 2.400 178.582 176.300 -0.196 0.000 1.111 271 R CA 1.341 57.377 56.100 -0.105 0.000 0.976 271 R CB -0.285 29.997 30.300 -0.030 0.000 0.870 271 R HN 0.106 nan 8.270 nan 0.000 0.445 272 T N 1.803 116.235 114.554 -0.204 0.000 2.635 272 T HA -0.139 4.211 4.350 0.001 0.000 0.267 272 T C 1.853 176.403 174.700 -0.251 0.000 1.040 272 T CA 1.234 63.214 62.100 -0.201 0.000 1.156 272 T CB -0.174 68.622 68.868 -0.121 0.000 0.863 272 T HN 0.142 nan 8.240 nan 0.000 0.430 273 L N 0.772 121.775 121.223 -0.367 0.000 2.093 273 L HA -0.094 4.246 4.340 0.001 0.000 0.208 273 L C 2.888 179.638 176.870 -0.200 0.000 1.085 273 L CA 1.003 55.548 54.840 -0.492 0.000 0.755 273 L CB -0.676 40.775 42.059 -1.013 0.000 0.904 273 L HN 0.262 nan 8.230 nan 0.000 0.435 274 S N -0.236 115.339 115.700 -0.208 0.000 2.359 274 S HA -0.154 4.316 4.470 0.001 0.000 0.224 274 S C 2.010 176.271 174.600 -0.566 0.000 1.035 274 S CA 1.378 59.490 58.200 -0.146 0.000 1.018 274 S CB -0.284 62.898 63.200 -0.030 0.000 0.876 274 S HN 0.187 nan 8.310 nan 0.000 0.448 275 V N 1.948 121.464 119.914 -0.664 0.000 2.453 275 V HA -0.051 4.070 4.120 0.001 0.000 0.247 275 V C 2.133 177.896 176.094 -0.552 0.000 1.048 275 V CA 1.192 62.946 62.300 -0.911 0.000 1.049 275 V CB -0.739 30.619 31.823 -0.776 0.000 0.672 275 V HN 0.399 nan 8.190 nan 0.000 0.457 276 L N 0.407 121.456 121.223 -0.291 0.000 2.191 276 L HA -0.152 4.189 4.340 0.001 0.000 0.212 276 L C 2.636 179.417 176.870 -0.148 0.000 1.103 276 L CA 1.369 56.123 54.840 -0.143 0.000 0.769 276 L CB -0.682 41.401 42.059 0.041 0.000 0.908 276 L HN 0.381 nan 8.230 nan 0.000 0.438 277 A N -1.191 121.600 122.820 -0.049 0.000 2.067 277 A HA -0.178 4.142 4.320 0.001 0.000 0.219 277 A C 1.360 178.718 177.584 -0.377 0.000 1.158 277 A CA 0.441 52.363 52.037 -0.191 0.000 0.661 277 A CB -0.763 18.345 19.000 0.180 0.000 0.801 277 A HN 0.501 nan 8.150 nan 0.000 0.452 278 C N 1.537 120.633 119.300 -0.340 0.000 2.576 278 C HA 0.360 4.820 4.460 0.001 0.000 0.401 278 C C 2.237 176.980 174.990 -0.411 0.000 1.314 278 C CA -0.277 58.574 59.018 -0.278 0.000 1.855 278 C CB -0.412 27.265 27.740 -0.106 0.000 2.537 278 C HN 0.728 nan 8.230 nan 0.000 0.578 279 R N 3.068 123.227 120.500 -0.569 0.000 2.241 279 R HA -0.117 4.223 4.340 0.001 0.000 0.224 279 R C 0.501 176.425 176.300 -0.627 0.000 1.101 279 R CA 1.844 57.547 56.100 -0.662 0.000 0.995 279 R CB -0.421 29.423 30.300 -0.759 0.000 0.870 279 R HN 0.831 nan 8.270 nan 0.000 0.463 280 Y N 0.790 120.905 120.300 -0.308 0.000 2.544 280 Y HA 0.207 4.757 4.550 0.001 0.000 0.286 280 Y C 0.723 176.520 175.900 -0.171 0.000 1.141 280 Y CA -0.476 57.432 58.100 -0.320 0.000 1.299 280 Y CB 0.393 38.681 38.460 -0.287 0.000 1.030 280 Y HN -0.173 nan 8.280 nan 0.000 0.543 281 V N -0.028 119.805 119.914 -0.135 0.000 2.407 281 V HA 0.137 4.257 4.120 0.001 0.000 0.278 281 V C 0.743 176.665 176.094 -0.288 0.000 1.037 281 V CA 0.062 62.235 62.300 -0.211 0.000 0.900 281 V CB 1.597 33.257 31.823 -0.271 0.000 0.983 281 V HN 0.152 nan 8.190 nan 0.000 0.459 282 S N 2.680 118.141 115.700 -0.397 0.000 2.475 282 S HA 0.151 4.622 4.470 0.001 0.000 0.224 282 S C 0.441 174.767 174.600 -0.456 0.000 1.042 282 S CA 0.203 58.060 58.200 -0.570 0.000 0.935 282 S CB 0.255 62.705 63.200 -1.249 0.000 0.801 282 S HN 0.840 nan 8.310 nan 0.000 0.509 283 E N -0.158 119.819 120.200 -0.372 0.000 2.412 283 E HA 0.582 4.932 4.350 0.001 0.000 0.279 283 E C -1.880 174.599 176.600 -0.201 0.000 0.984 283 E CA -0.540 55.739 56.400 -0.202 0.000 0.788 283 E CB 1.636 31.286 29.700 -0.082 0.000 1.277 283 E HN -0.122 nan 8.360 nan 0.000 0.455 284 V N 2.344 122.167 119.914 -0.152 0.000 2.735 284 V HA 0.479 4.600 4.120 0.001 0.000 0.310 284 V C -0.649 175.389 176.094 -0.092 0.000 1.061 284 V CA -0.951 61.254 62.300 -0.159 0.000 0.913 284 V CB 2.073 33.788 31.823 -0.181 0.000 1.005 284 V HN 0.599 nan 8.190 nan 0.000 0.428 285 V N 5.791 125.663 119.914 -0.071 0.000 2.353 285 V HA 0.353 4.473 4.120 0.001 0.000 0.264 285 V C 0.240 176.308 176.094 -0.043 0.000 1.049 285 V CA -0.141 62.167 62.300 0.014 0.000 0.896 285 V CB 0.885 32.781 31.823 0.122 0.000 1.025 285 V HN 0.657 nan 8.190 nan 0.000 0.475 286 I N 5.208 125.751 120.570 -0.045 0.000 2.227 286 I HA 0.467 4.637 4.170 0.001 0.000 0.297 286 I C 1.061 177.031 176.117 -0.245 0.000 1.173 286 I CA 0.234 61.463 61.300 -0.119 0.000 1.356 286 I CB 0.011 37.984 38.000 -0.045 0.000 1.485 286 I HN 0.885 nan 8.210 nan 0.000 0.604 287 G N 4.449 112.973 108.800 -0.460 0.000 2.943 287 G HA2 0.100 4.060 3.960 0.001 0.000 0.250 287 G HA3 0.100 4.060 3.960 0.001 0.000 0.250 287 G C -0.371 174.175 174.900 -0.590 0.000 0.996 287 G CA -0.378 44.012 45.100 -1.184 0.000 1.248 287 G HN 0.807 nan 8.290 nan 0.000 0.589 288 A N 3.160 125.850 122.820 -0.218 0.000 2.312 288 A HA 0.994 5.314 4.320 0.001 0.000 0.328 288 A C -1.465 176.325 177.584 0.344 0.000 1.158 288 A CA -1.560 50.574 52.037 0.161 0.000 0.821 288 A CB 1.262 20.423 19.000 0.268 0.000 1.170 288 A HN 0.464 nan 8.150 nan 0.000 0.490 289 P HA 0.005 nan 4.420 nan 0.000 0.272 289 P C -0.025 177.426 177.300 0.251 0.000 1.223 289 P CA 0.121 63.399 63.100 0.296 0.000 0.784 289 P CB 0.484 32.299 31.700 0.190 0.000 0.923 290 Y N 2.658 122.948 120.300 -0.016 0.000 2.200 290 Y HA 0.005 4.555 4.550 0.001 0.000 0.290 290 Y C 1.262 177.079 175.900 -0.137 0.000 1.137 290 Y CA 1.413 59.364 58.100 -0.249 0.000 1.163 290 Y CB -0.544 37.727 38.460 -0.315 0.000 0.988 290 Y HN 0.440 nan 8.280 nan 0.000 0.518 291 A N 0.542 123.338 122.820 -0.040 0.000 2.409 291 A HA 0.409 4.729 4.320 0.001 0.000 0.262 291 A C -0.388 177.136 177.584 -0.100 0.000 1.113 291 A CA -0.430 51.531 52.037 -0.127 0.000 0.790 291 A CB -0.030 18.951 19.000 -0.031 0.000 1.046 291 A HN 0.085 nan 8.150 nan 0.000 0.496 292 V N 4.610 124.417 119.914 -0.179 0.000 2.377 292 V HA 0.150 4.270 4.120 0.001 0.000 0.254 292 V C 1.177 177.253 176.094 -0.030 0.000 1.060 292 V CA 0.472 62.738 62.300 -0.057 0.000 1.068 292 V CB -0.610 31.204 31.823 -0.014 0.000 1.113 292 V HN 1.024 nan 8.190 nan 0.000 0.484 293 T N 2.210 116.755 114.554 -0.015 0.000 2.882 293 T HA 0.539 4.889 4.350 0.001 0.000 0.287 293 T C 1.394 176.090 174.700 -0.007 0.000 1.014 293 T CA -0.057 62.038 62.100 -0.009 0.000 1.049 293 T CB 1.815 70.683 68.868 -0.001 0.000 1.001 293 T HN 0.564 nan 8.240 nan 0.000 0.525 294 A N 0.456 123.274 122.820 -0.003 0.000 1.933 294 A HA -0.086 4.234 4.320 0.001 0.000 0.218 294 A C 2.278 179.858 177.584 -0.007 0.000 1.175 294 A CA 1.838 53.876 52.037 0.001 0.000 0.628 294 A CB -1.095 17.905 19.000 0.001 0.000 0.814 294 A HN 1.046 nan 8.150 nan 0.000 0.444 295 E N -0.287 119.903 120.200 -0.017 0.000 2.058 295 E HA -0.213 4.138 4.350 0.001 0.000 0.194 295 E C 1.994 178.571 176.600 -0.039 0.000 0.997 295 E CA 1.342 57.721 56.400 -0.035 0.000 0.801 295 E CB -0.227 29.442 29.700 -0.051 0.000 0.746 295 E HN 0.622 nan 8.360 nan 0.000 0.450 296 L N 0.686 121.893 121.223 -0.027 0.000 2.017 296 L HA -0.196 4.144 4.340 0.001 0.000 0.208 296 L C 2.427 179.314 176.870 0.029 0.000 1.073 296 L CA 1.162 56.000 54.840 -0.003 0.000 0.745 296 L CB -0.178 41.870 42.059 -0.019 0.000 0.894 296 L HN 0.235 nan 8.230 nan 0.000 0.432 297 L N -0.454 120.770 121.223 0.002 0.000 2.083 297 L HA -0.203 4.137 4.340 0.001 0.000 0.209 297 L C 2.767 179.659 176.870 0.038 0.000 1.083 297 L CA 1.555 56.413 54.840 0.030 0.000 0.752 297 L CB -0.715 41.365 42.059 0.036 0.000 0.899 297 L HN 0.468 nan 8.230 nan 0.000 0.433 298 S N -1.828 113.880 115.700 0.013 0.000 2.395 298 S HA -0.215 4.255 4.470 0.001 0.000 0.225 298 S C 1.891 176.478 174.600 -0.022 0.000 1.027 298 S CA 0.833 59.034 58.200 0.002 0.000 0.965 298 S CB -0.595 62.604 63.200 -0.002 0.000 0.812 298 S HN 0.460 nan 8.310 nan 0.000 0.482 299 H N 1.386 120.342 119.070 -0.189 0.000 2.352 299 H HA 0.015 4.571 4.556 0.001 0.000 0.299 299 H C 0.876 175.974 175.328 -0.383 0.000 1.097 299 H CA 1.698 57.531 56.048 -0.358 0.000 1.311 299 H CB -0.446 28.966 29.762 -0.583 0.000 1.377 299 H HN 0.477 nan 8.280 nan 0.000 0.504 300 F N 0.630 120.513 119.950 -0.112 0.000 2.727 300 F HA 0.239 4.767 4.527 0.000 0.000 0.302 300 F C 0.629 176.367 175.800 -0.102 0.000 1.097 300 F CA -0.007 57.903 58.000 -0.149 0.000 1.330 300 F CB 0.078 39.041 39.000 -0.062 0.000 1.084 300 F HN -0.044 nan 8.300 nan 0.000 0.578 301 K N 0.526 120.954 120.400 0.046 0.000 3.257 301 K HA -0.164 4.157 4.320 0.001 0.000 0.270 301 K C -0.392 176.240 176.600 0.055 0.000 0.984 301 K CA 0.025 56.326 56.287 0.023 0.000 0.739 301 K CB -2.012 30.476 32.500 -0.021 0.000 1.351 301 K HN 0.052 nan 8.250 nan 0.000 0.463 302 V N 1.549 121.518 119.914 0.092 0.000 2.572 302 V HA -0.038 4.082 4.120 0.001 0.000 0.291 302 V C 1.573 177.718 176.094 0.086 0.000 1.039 302 V CA 0.287 62.654 62.300 0.112 0.000 1.055 302 V CB 1.204 33.108 31.823 0.137 0.000 0.969 302 V HN 0.314 nan 8.190 nan 0.000 0.482 303 D N 2.749 123.197 120.400 0.079 0.000 2.277 303 D HA 0.192 4.833 4.640 0.001 0.000 0.209 303 D C 0.023 176.364 176.300 0.068 0.000 0.970 303 D CA 0.727 54.761 54.000 0.057 0.000 0.874 303 D CB 0.855 41.675 40.800 0.034 0.000 0.982 303 D HN 0.268 nan 8.370 nan 0.000 0.504 304 L N 0.205 121.481 121.223 0.089 0.000 2.466 304 L HA 0.336 4.676 4.340 0.001 0.000 0.258 304 L C -1.498 175.455 176.870 0.139 0.000 0.973 304 L CA -0.781 54.108 54.840 0.082 0.000 0.826 304 L CB 2.693 44.767 42.059 0.026 0.000 1.372 304 L HN -0.354 nan 8.230 nan 0.000 0.409 305 V N 2.069 122.075 119.914 0.153 0.000 2.531 305 V HA 0.595 4.716 4.120 0.001 0.000 0.301 305 V C -0.770 175.338 176.094 0.023 0.000 1.034 305 V CA -0.581 61.866 62.300 0.246 0.000 0.865 305 V CB 1.654 33.763 31.823 0.476 0.000 0.995 305 V HN 0.840 nan 8.190 nan 0.000 0.424 306 C N 3.589 122.907 119.300 0.029 0.000 2.561 306 C HA 0.809 5.269 4.460 0.001 0.000 0.319 306 C C -0.256 174.794 174.990 0.099 0.000 1.198 306 C CA -0.714 58.231 59.018 -0.121 0.000 1.665 306 C CB 1.322 29.022 27.740 -0.066 0.000 2.258 306 C HN 1.027 nan 8.230 nan 0.000 0.493 307 H N -0.729 118.234 119.070 -0.178 0.000 2.928 307 H HA 0.617 5.173 4.556 0.001 0.000 0.371 307 H C 0.274 175.555 175.328 -0.078 0.000 1.186 307 H CA 0.446 56.421 56.048 -0.122 0.000 1.134 307 H CB 1.480 31.069 29.762 -0.288 0.000 1.824 307 H HN 0.838 nan 8.280 nan 0.000 0.554 308 G N 1.116 109.480 108.800 -0.727 0.000 2.535 308 G HA2 0.133 4.093 3.960 0.001 0.000 0.282 308 G HA3 0.133 4.093 3.960 0.001 0.000 0.282 308 G C -0.270 174.579 174.900 -0.085 0.000 1.350 308 G CA -0.595 44.277 45.100 -0.379 0.000 1.039 308 G HN 0.592 nan 8.290 nan 0.000 0.509 309 K N -0.018 120.351 120.400 -0.050 0.000 2.551 309 K HA 0.187 4.507 4.320 0.001 0.000 0.204 309 K C 1.092 177.701 176.600 0.015 0.000 1.033 309 K CA -0.019 56.279 56.287 0.018 0.000 1.187 309 K CB -0.230 32.278 32.500 0.013 0.000 0.900 309 K HN 0.585 nan 8.250 nan 0.000 0.499 310 T N -2.862 111.690 114.554 -0.003 0.000 2.847 310 T HA 0.194 4.545 4.350 0.001 0.000 0.279 310 T C 0.162 174.946 174.700 0.139 0.000 0.984 310 T CA -1.003 61.117 62.100 0.034 0.000 0.988 310 T CB 1.270 70.120 68.868 -0.031 0.000 1.040 310 T HN 0.169 nan 8.240 nan 0.000 0.528 311 E N 0.393 120.649 120.200 0.094 0.000 2.384 311 E HA 0.191 4.542 4.350 0.001 0.000 0.266 311 E C -0.710 175.946 176.600 0.094 0.000 1.012 311 E CA -0.416 56.030 56.400 0.076 0.000 0.901 311 E CB 0.323 30.054 29.700 0.052 0.000 0.967 311 E HN 0.558 nan 8.360 nan 0.000 0.435 312 I N 6.015 126.591 120.570 0.010 0.000 2.304 312 I HA 0.191 4.361 4.170 0.001 0.000 0.291 312 I C 0.029 176.157 176.117 0.018 0.000 1.018 312 I CA -0.602 60.671 61.300 -0.046 0.000 1.260 312 I CB 0.840 38.742 38.000 -0.164 0.000 1.390 312 I HN 0.473 nan 8.210 nan 0.000 0.475 313 I N 8.737 129.345 120.570 0.064 0.000 2.529 313 I HA 0.187 4.357 4.170 0.001 0.000 0.284 313 I C -1.940 174.239 176.117 0.104 0.000 1.082 313 I CA -1.420 59.922 61.300 0.070 0.000 1.406 313 I CB 0.270 38.309 38.000 0.064 0.000 1.405 313 I HN 0.304 nan 8.210 nan 0.000 0.548 314 P HA 0.027 nan 4.420 nan 0.000 0.271 314 P C -0.757 176.608 177.300 0.109 0.000 1.233 314 P CA -0.271 62.874 63.100 0.075 0.000 0.789 314 P CB 0.449 32.169 31.700 0.033 0.000 0.951 315 D N 0.411 120.895 120.400 0.140 0.000 2.358 315 D HA 0.060 4.700 4.640 0.001 0.000 0.244 315 D C 1.379 177.688 176.300 0.016 0.000 1.163 315 D CA -0.250 53.818 54.000 0.114 0.000 0.945 315 D CB 0.641 41.532 40.800 0.151 0.000 1.152 315 D HN 0.043 nan 8.370 nan 0.000 0.451 316 R N 0.824 121.307 120.500 -0.028 0.000 2.224 316 R HA -0.218 4.122 4.340 0.001 0.000 0.255 316 R C 1.144 177.444 176.300 -0.000 0.000 1.130 316 R CA 2.220 58.308 56.100 -0.019 0.000 0.957 316 R CB -0.744 29.514 30.300 -0.070 0.000 0.907 316 R HN 0.615 nan 8.270 nan 0.000 0.446 317 D N -1.760 118.640 120.400 0.001 0.000 2.319 317 D HA 0.115 4.755 4.640 0.001 0.000 0.230 317 D C 1.021 177.325 176.300 0.007 0.000 1.094 317 D CA 0.769 54.770 54.000 0.002 0.000 0.856 317 D CB -0.185 40.614 40.800 -0.002 0.000 0.915 317 D HN 0.381 nan 8.370 nan 0.000 0.517 318 G N 0.196 109.003 108.800 0.013 0.000 2.205 318 G HA2 -0.312 3.648 3.960 0.001 0.000 0.261 318 G HA3 -0.312 3.648 3.960 0.001 0.000 0.261 318 G C 0.490 175.396 174.900 0.011 0.000 0.980 318 G CA 0.535 45.643 45.100 0.012 0.000 0.632 318 G HN 0.814 nan 8.290 nan 0.000 0.533 319 S N -0.183 115.524 115.700 0.011 0.000 2.624 319 S HA 0.500 4.971 4.470 0.001 0.000 0.263 319 S C -0.109 174.490 174.600 -0.002 0.000 1.287 319 S CA 0.146 58.346 58.200 0.001 0.000 0.990 319 S CB 1.914 65.112 63.200 -0.004 0.000 0.950 319 S HN 0.384 nan 8.310 nan 0.000 0.561 320 D N 1.502 121.887 120.400 -0.025 0.000 2.325 320 D HA 0.272 4.913 4.640 0.001 0.000 0.251 320 D C -1.160 175.088 176.300 -0.087 0.000 1.196 320 D CA -2.323 51.649 54.000 -0.046 0.000 0.866 320 D CB 1.153 41.915 40.800 -0.064 0.000 1.101 320 D HN 0.257 nan 8.370 nan 0.000 0.476 321 P HA -0.147 nan 4.420 nan 0.000 0.225 321 P C 0.373 177.381 177.300 -0.486 0.000 1.148 321 P CA 0.920 63.815 63.100 -0.341 0.000 0.779 321 P CB -0.045 31.263 31.700 -0.653 0.000 0.780 322 Y N 0.447 120.621 120.300 -0.211 0.000 2.532 322 Y HA 0.093 4.643 4.550 0.000 0.000 0.283 322 Y C 2.640 178.409 175.900 -0.218 0.000 1.181 322 Y CA -0.238 57.726 58.100 -0.227 0.000 1.256 322 Y CB -0.624 37.539 38.460 -0.495 0.000 1.112 322 Y HN 0.091 nan 8.280 nan 0.000 0.521 323 Q N 0.374 120.135 119.800 -0.067 0.000 2.124 323 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 323 Q C 1.136 177.127 176.000 -0.015 0.000 0.977 323 Q CA 1.694 57.465 55.803 -0.053 0.000 0.850 323 Q CB -0.083 28.628 28.738 -0.045 0.000 0.901 323 Q HN 0.418 nan 8.270 nan 0.000 0.429 324 E N 1.087 121.287 120.200 0.001 0.000 2.028 324 E HA -0.086 4.265 4.350 0.001 0.000 0.191 324 E C -0.483 176.157 176.600 0.067 0.000 0.988 324 E CA 1.280 57.696 56.400 0.026 0.000 0.799 324 E CB -1.144 28.567 29.700 0.019 0.000 0.755 324 E HN 0.501 nan 8.360 nan 0.000 0.447 325 P HA -0.128 nan 4.420 nan 0.000 0.218 325 P C 1.202 178.612 177.300 0.184 0.000 1.149 325 P CA 1.324 64.539 63.100 0.192 0.000 0.817 325 P CB -0.048 31.857 31.700 0.343 0.000 0.785 326 K N 0.022 120.491 120.400 0.114 0.000 2.032 326 K HA -0.108 4.212 4.320 0.001 0.000 0.209 326 K C 2.509 179.145 176.600 0.061 0.000 1.048 326 K CA 1.274 57.602 56.287 0.068 0.000 0.927 326 K CB -0.285 32.170 32.500 -0.075 0.000 0.712 326 K HN 0.018 nan 8.250 nan 0.000 0.441 327 R N 0.565 121.089 120.500 0.039 0.000 2.105 327 R HA -0.118 4.222 4.340 0.001 0.000 0.239 327 R C 2.227 178.554 176.300 0.045 0.000 1.135 327 R CA 1.335 57.455 56.100 0.033 0.000 0.967 327 R CB -0.138 30.176 30.300 0.023 0.000 0.861 327 R HN 0.128 nan 8.270 nan 0.000 0.442 328 R N -0.913 119.624 120.500 0.061 0.000 2.236 328 R HA -0.016 4.324 4.340 0.001 0.000 0.208 328 R C 1.080 177.421 176.300 0.069 0.000 1.036 328 R CA 0.740 56.878 56.100 0.063 0.000 1.001 328 R CB 0.224 30.569 30.300 0.074 0.000 0.896 328 R HN 0.453 nan 8.270 nan 0.000 0.464 329 G N 1.180 110.031 108.800 0.085 0.000 2.136 329 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 329 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 329 G C 0.540 175.502 174.900 0.103 0.000 0.989 329 G CA 0.445 45.597 45.100 0.088 0.000 0.682 329 G HN 0.507 nan 8.290 nan 0.000 0.522 330 I N -3.096 117.556 120.570 0.137 0.000 4.025 330 I HA 0.629 4.799 4.170 0.001 0.000 0.336 330 I C 0.543 176.764 176.117 0.174 0.000 1.390 330 I CA -0.883 60.496 61.300 0.131 0.000 1.099 330 I CB 0.182 38.254 38.000 0.120 0.000 1.049 330 I HN 0.037 nan 8.210 nan 0.000 0.394 331 F N 3.245 123.236 119.950 0.067 0.000 2.410 331 F HA 0.639 5.167 4.527 0.001 0.000 0.348 331 F C 0.199 176.017 175.800 0.029 0.000 1.106 331 F CA -0.445 57.591 58.000 0.062 0.000 1.163 331 F CB 0.765 39.800 39.000 0.058 0.000 1.129 331 F HN 0.058 nan 8.300 nan 0.000 0.516 332 R N 4.795 124.818 120.500 -0.795 0.000 2.532 332 R HA 0.273 4.613 4.340 0.001 0.000 0.297 332 R C -1.450 174.381 176.300 -0.782 0.000 0.984 332 R CA -0.632 55.135 56.100 -0.555 0.000 0.884 332 R CB 1.415 31.556 30.300 -0.265 0.000 1.182 332 R HN 0.783 nan 8.270 nan 0.000 0.442 333 Q N 4.362 123.894 119.800 -0.447 0.000 2.286 333 Q HA 0.365 4.705 4.340 0.001 0.000 0.257 333 Q C -0.735 175.209 176.000 -0.094 0.000 0.941 333 Q CA -0.394 55.283 55.803 -0.210 0.000 0.912 333 Q CB 0.853 29.595 28.738 0.008 0.000 1.192 333 Q HN 0.493 nan 8.270 nan 0.000 0.410 334 I N 3.425 123.989 120.570 -0.009 0.000 2.436 334 I HA 0.189 4.359 4.170 0.001 0.000 0.289 334 I C -0.688 175.477 176.117 0.080 0.000 1.010 334 I CA -0.683 60.631 61.300 0.024 0.000 1.098 334 I CB 1.765 39.769 38.000 0.007 0.000 1.266 334 I HN 0.682 nan 8.210 nan 0.000 0.434 335 D N 3.950 124.371 120.400 0.035 0.000 2.339 335 D HA 0.095 4.735 4.640 0.001 0.000 0.241 335 D C 1.239 177.565 176.300 0.044 0.000 1.183 335 D CA 0.083 54.104 54.000 0.034 0.000 0.859 335 D CB 1.291 42.098 40.800 0.011 0.000 1.067 335 D HN 0.576 nan 8.370 nan 0.000 0.484 336 S N 2.637 118.383 115.700 0.076 0.000 2.453 336 S HA 0.041 4.512 4.470 0.001 0.000 0.231 336 S C 1.713 176.325 174.600 0.020 0.000 1.005 336 S CA 0.762 59.007 58.200 0.075 0.000 0.949 336 S CB -0.163 63.105 63.200 0.112 0.000 0.774 336 S HN 0.791 nan 8.310 nan 0.000 0.510 337 G N 0.332 109.137 108.800 0.009 0.000 2.179 337 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 337 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 337 G C 0.087 174.984 174.900 -0.004 0.000 0.977 337 G CA 0.415 45.514 45.100 -0.001 0.000 0.641 337 G HN 1.143 nan 8.290 nan 0.000 0.533 338 S N -0.194 115.502 115.700 -0.006 0.000 2.503 338 S HA 0.594 5.065 4.470 0.001 0.000 0.301 338 S C 0.904 175.487 174.600 -0.027 0.000 1.087 338 S CA 0.228 58.420 58.200 -0.013 0.000 1.042 338 S CB 0.972 64.166 63.200 -0.009 0.000 1.043 338 S HN 0.561 nan 8.310 nan 0.000 0.489 339 N N 3.163 121.844 118.700 -0.032 0.000 2.230 339 N HA 0.169 4.909 4.740 0.001 0.000 0.202 339 N C -0.198 175.271 175.510 -0.068 0.000 1.119 339 N CA -0.346 52.678 53.050 -0.044 0.000 0.851 339 N CB -0.142 38.325 38.487 -0.033 0.000 0.990 339 N HN 0.408 nan 8.380 nan 0.000 0.497 340 L N 1.947 123.120 121.223 -0.082 0.000 2.410 340 L HA 0.332 4.672 4.340 0.001 0.000 0.273 340 L C 0.144 176.860 176.870 -0.255 0.000 1.144 340 L CA 0.284 55.024 54.840 -0.166 0.000 0.863 340 L CB 0.328 42.285 42.059 -0.170 0.000 1.140 340 L HN 0.419 nan 8.230 nan 0.000 0.463 341 T N -0.446 113.933 114.554 -0.290 0.000 2.907 341 T HA 0.352 4.702 4.350 0.001 0.000 0.290 341 T C 0.996 175.525 174.700 -0.285 0.000 1.066 341 T CA -0.098 61.854 62.100 -0.248 0.000 1.012 341 T CB 1.276 70.075 68.868 -0.116 0.000 1.184 341 T HN 0.507 nan 8.240 nan 0.000 0.522 342 T N 0.910 115.406 114.554 -0.097 0.000 2.720 342 T HA -0.133 4.218 4.350 0.001 0.000 0.268 342 T C 1.473 176.187 174.700 0.024 0.000 1.037 342 T CA 1.704 63.815 62.100 0.019 0.000 1.144 342 T CB -0.556 68.382 68.868 0.116 0.000 0.864 342 T HN 0.680 nan 8.240 nan 0.000 0.444 343 D N 1.051 121.424 120.400 -0.046 0.000 2.123 343 D HA -0.060 4.580 4.640 0.001 0.000 0.196 343 D C 2.110 178.427 176.300 0.029 0.000 0.992 343 D CA 1.016 55.029 54.000 0.020 0.000 0.833 343 D CB -0.129 40.648 40.800 -0.039 0.000 0.954 343 D HN 0.346 nan 8.370 nan 0.000 0.455 344 L N 0.697 121.901 121.223 -0.031 0.000 2.156 344 L HA -0.085 4.255 4.340 0.001 0.000 0.208 344 L C 2.552 179.403 176.870 -0.031 0.000 1.095 344 L CA 0.358 55.175 54.840 -0.039 0.000 0.770 344 L CB -0.204 41.814 42.059 -0.068 0.000 0.914 344 L HN 0.019 nan 8.230 nan 0.000 0.439 345 I N -0.814 119.744 120.570 -0.020 0.000 2.202 345 I HA -0.251 3.919 4.170 0.001 0.000 0.242 345 I C 2.503 178.658 176.117 0.064 0.000 1.091 345 I CA 0.979 62.309 61.300 0.049 0.000 1.368 345 I CB -0.270 37.807 38.000 0.129 0.000 1.058 345 I HN -0.001 nan 8.210 nan 0.000 0.410 346 V N 0.674 120.647 119.914 0.098 0.000 2.317 346 V HA -0.322 3.799 4.120 0.001 0.000 0.251 346 V C 2.560 178.684 176.094 0.050 0.000 1.065 346 V CA 1.763 64.125 62.300 0.102 0.000 1.049 346 V CB -0.679 31.239 31.823 0.159 0.000 0.651 346 V HN 0.477 nan 8.190 nan 0.000 0.450 347 Q N -0.263 119.555 119.800 0.029 0.000 2.049 347 Q HA -0.119 4.222 4.340 0.001 0.000 0.198 347 Q C 2.399 178.379 176.000 -0.034 0.000 0.971 347 Q CA 1.450 57.254 55.803 0.001 0.000 0.833 347 Q CB -0.422 28.314 28.738 -0.004 0.000 0.896 347 Q HN 0.607 nan 8.270 nan 0.000 0.434 348 R N 0.028 120.487 120.500 -0.069 0.000 2.120 348 R HA -0.022 4.318 4.340 0.001 0.000 0.234 348 R C 2.306 178.531 176.300 -0.125 0.000 1.123 348 R CA 0.987 57.005 56.100 -0.136 0.000 0.975 348 R CB -0.202 29.944 30.300 -0.257 0.000 0.866 348 R HN 0.250 nan 8.270 nan 0.000 0.446 349 I N 0.335 120.863 120.570 -0.069 0.000 2.480 349 I HA -0.160 4.010 4.170 0.001 0.000 0.251 349 I C 2.139 178.251 176.117 -0.008 0.000 1.124 349 I CA 0.669 61.952 61.300 -0.029 0.000 1.444 349 I CB -0.127 37.897 38.000 0.040 0.000 1.098 349 I HN 0.131 nan 8.210 nan 0.000 0.428 350 I N -0.634 119.937 120.570 0.000 0.000 2.353 350 I HA -0.048 4.122 4.170 0.001 0.000 0.248 350 I C 1.470 177.582 176.117 -0.008 0.000 1.119 350 I CA 0.786 62.088 61.300 0.003 0.000 1.417 350 I CB -1.105 36.901 38.000 0.010 0.000 1.078 350 I HN 0.154 nan 8.210 nan 0.000 0.421 351 T N 0.000 114.542 114.554 -0.020 0.000 3.816 351 T HA 0.000 4.350 4.350 0.001 0.000 0.228 351 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 351 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 351 T HN 0.000 nan 8.240 nan 0.000 0.658