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 1px6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ANYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.097 177.300 -0.338 0.000 1.155 1 P CA 0.000 62.653 63.100 -0.746 0.000 0.800 1 P CB 0.000 31.191 31.700 -0.848 0.000 0.726 2 P HA 0.230 nan 4.420 nan 0.000 0.271 2 P C -1.102 176.025 177.300 -0.289 0.000 1.218 2 P CA 0.160 63.094 63.100 -0.277 0.000 0.780 2 P CB 0.413 32.036 31.700 -0.128 0.000 0.901 3 Y N 0.075 120.350 120.300 -0.043 0.000 2.320 3 Y HA 0.390 4.942 4.550 0.003 0.000 0.334 3 Y C 0.915 176.745 175.900 -0.117 0.000 1.055 3 Y CA -0.155 57.847 58.100 -0.163 0.000 1.143 3 Y CB 1.285 39.774 38.460 0.048 0.000 1.193 3 Y HN 0.218 nan 8.280 nan 0.000 0.477 4 T N 3.298 117.738 114.554 -0.190 0.000 2.881 4 T HA 0.446 4.798 4.350 0.003 0.000 0.291 4 T C -0.972 173.686 174.700 -0.069 0.000 0.990 4 T CA -0.759 61.314 62.100 -0.045 0.000 0.976 4 T CB 1.047 69.871 68.868 -0.073 0.000 0.970 4 T HN 0.514 nan 8.240 nan 0.000 0.438 5 V N 2.674 122.705 119.914 0.195 0.000 2.398 5 V HA 0.805 4.926 4.120 0.003 0.000 0.286 5 V C -0.678 175.526 176.094 0.184 0.000 1.026 5 V CA -0.537 61.911 62.300 0.247 0.000 0.868 5 V CB 1.193 33.186 31.823 0.283 0.000 0.982 5 V HN 0.640 nan 8.190 nan 0.000 0.443 6 V N 7.772 127.768 119.914 0.136 0.000 2.347 6 V HA 0.638 4.760 4.120 0.003 0.000 0.280 6 V C -0.539 175.633 176.094 0.130 0.000 1.021 6 V CA -0.302 62.057 62.300 0.099 0.000 0.847 6 V CB 0.722 32.582 31.823 0.060 0.000 0.990 6 V HN 0.981 nan 8.190 nan 0.000 0.444 7 Y N 4.351 124.573 120.300 -0.130 0.000 2.677 7 Y HA 0.589 5.140 4.550 0.003 0.000 0.334 7 Y C -0.728 175.013 175.900 -0.265 0.000 1.196 7 Y CA -1.927 56.029 58.100 -0.239 0.000 1.059 7 Y CB 1.346 39.781 38.460 -0.041 0.000 1.315 7 Y HN 0.500 nan 8.280 nan 0.000 0.455 8 F N 4.332 123.836 119.950 -0.743 0.000 2.535 8 F HA 0.280 4.810 4.527 0.004 0.000 0.332 8 F C -1.560 174.025 175.800 -0.358 0.000 1.208 8 F CA -1.463 56.194 58.000 -0.572 0.000 1.330 8 F CB 0.022 38.586 39.000 -0.728 0.000 1.167 8 F HN 0.221 nan 8.300 nan 0.000 0.597 9 P HA 0.124 nan 4.420 nan 0.000 0.226 9 P C -0.931 176.388 177.300 0.032 0.000 1.783 9 P CA 0.318 63.444 63.100 0.042 0.000 0.980 9 P CB -0.175 31.549 31.700 0.040 0.000 1.967 10 V N -1.138 118.811 119.914 0.059 0.000 3.159 10 V HA 0.469 4.591 4.120 0.003 0.000 0.308 10 V C 1.279 177.512 176.094 0.231 0.000 1.190 10 V CA -1.189 61.167 62.300 0.093 0.000 1.037 10 V CB 2.409 34.273 31.823 0.068 0.000 1.060 10 V HN -0.051 nan 8.190 nan 0.000 0.437 11 R N 1.487 122.077 120.500 0.149 0.000 2.055 11 R HA 0.280 4.622 4.340 0.003 0.000 0.228 11 R C 1.719 178.175 176.300 0.261 0.000 1.143 11 R CA 1.419 57.615 56.100 0.160 0.000 0.945 11 R CB -0.849 29.450 30.300 -0.001 0.000 0.841 11 R HN 1.460 nan 8.270 nan 0.000 0.429 12 G N 1.174 110.123 108.800 0.248 0.000 2.661 12 G HA2 -0.412 3.549 3.960 0.003 0.000 0.327 12 G HA3 -0.412 3.549 3.960 0.003 0.000 0.327 12 G C 0.466 175.466 174.900 0.166 0.000 1.320 12 G CA 0.908 46.184 45.100 0.293 0.000 0.997 12 G HN 0.413 nan 8.290 nan 0.000 0.543 13 R N -0.757 119.808 120.500 0.108 0.000 2.319 13 R HA 0.257 4.599 4.340 0.003 0.000 0.204 13 R C 1.675 177.827 176.300 -0.246 0.000 0.954 13 R CA 0.592 56.656 56.100 -0.059 0.000 1.066 13 R CB -0.346 29.933 30.300 -0.035 0.000 0.991 13 R HN 0.386 nan 8.270 nan 0.000 0.486 14 C N -1.052 118.062 119.300 -0.309 0.000 3.070 14 C HA 0.300 4.762 4.460 0.003 0.000 0.280 14 C C 2.418 177.363 174.990 -0.075 0.000 1.264 14 C CA -0.172 58.670 59.018 -0.294 0.000 1.690 14 C CB 0.133 27.628 27.740 -0.410 0.000 2.049 14 C HN 0.560 nan 8.230 nan 0.000 0.636 15 A N 1.498 124.343 122.820 0.042 0.000 1.873 15 A HA -0.084 4.238 4.320 0.003 0.000 0.218 15 A C 2.360 180.009 177.584 0.108 0.000 1.193 15 A CA 2.401 54.541 52.037 0.172 0.000 0.629 15 A CB -0.993 18.126 19.000 0.199 0.000 0.826 15 A HN 0.563 nan 8.150 nan 0.000 0.447 16 A N 0.127 122.962 122.820 0.026 0.000 1.858 16 A HA -0.025 4.297 4.320 0.003 0.000 0.216 16 A C 2.148 179.641 177.584 -0.151 0.000 1.190 16 A CA 1.925 53.962 52.037 0.000 0.000 0.617 16 A CB -0.914 18.094 19.000 0.013 0.000 0.827 16 A HN 1.140 nan 8.150 nan 0.000 0.443 17 L N -1.720 119.356 121.223 -0.245 0.000 2.191 17 L HA -0.013 4.329 4.340 0.003 0.000 0.212 17 L C 2.137 178.655 176.870 -0.587 0.000 1.103 17 L CA 1.988 56.568 54.840 -0.433 0.000 0.769 17 L CB -0.725 41.046 42.059 -0.479 0.000 0.908 17 L HN 0.201 nan 8.230 nan 0.000 0.438 18 R N -0.217 120.007 120.500 -0.460 0.000 2.066 18 R HA 0.021 4.363 4.340 0.003 0.000 0.232 18 R C 2.317 178.146 176.300 -0.785 0.000 1.131 18 R CA 1.959 57.689 56.100 -0.616 0.000 0.955 18 R CB -0.493 29.776 30.300 -0.053 0.000 0.851 18 R HN 0.399 nan 8.270 nan 0.000 0.432 19 M N 0.551 119.895 119.600 -0.427 0.000 2.108 19 M HA -0.203 4.279 4.480 0.003 0.000 0.261 19 M C 2.392 178.308 176.300 -0.640 0.000 1.066 19 M CA 1.543 56.624 55.300 -0.365 0.000 1.107 19 M CB -0.362 32.259 32.600 0.035 0.000 1.356 19 M HN 0.239 nan 8.290 nan 0.000 0.406 20 L N 0.640 121.288 121.223 -0.958 0.000 1.994 20 L HA -0.237 4.105 4.340 0.003 0.000 0.208 20 L C 2.279 178.628 176.870 -0.867 0.000 1.071 20 L CA 1.464 55.419 54.840 -1.476 0.000 0.745 20 L CB -0.259 41.085 42.059 -1.192 0.000 0.892 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -0.145 120.586 121.223 -0.820 0.000 2.013 21 L HA -0.259 4.083 4.340 0.003 0.000 0.212 21 L C 2.845 179.469 176.870 -0.411 0.000 1.073 21 L CA 1.448 55.865 54.840 -0.705 0.000 0.753 21 L CB -0.909 40.433 42.059 -1.196 0.000 0.890 21 L HN 0.406 nan 8.230 nan 0.000 0.432 22 A N -0.307 122.231 122.820 -0.470 0.000 1.902 22 A HA -0.284 4.038 4.320 0.003 0.000 0.217 22 A C 1.982 179.499 177.584 -0.111 0.000 1.181 22 A CA 2.105 54.036 52.037 -0.176 0.000 0.623 22 A CB -0.682 18.050 19.000 -0.447 0.000 0.818 22 A HN 0.450 nan 8.150 nan 0.000 0.443 23 D N -1.063 119.232 120.400 -0.175 0.000 2.219 23 D HA -0.102 4.540 4.640 0.003 0.000 0.205 23 D C 1.646 177.930 176.300 -0.026 0.000 0.970 23 D CA 0.927 54.907 54.000 -0.034 0.000 0.851 23 D CB 0.026 40.885 40.800 0.099 0.000 0.943 23 D HN 0.307 nan 8.370 nan 0.000 0.488 24 Q N -0.546 119.193 119.800 -0.102 0.000 2.280 24 Q HA 0.223 4.564 4.340 0.003 0.000 0.202 24 Q C 1.110 177.101 176.000 -0.014 0.000 0.903 24 Q CA 0.550 56.319 55.803 -0.058 0.000 0.948 24 Q CB 0.623 29.294 28.738 -0.113 0.000 1.058 24 Q HN 0.361 nan 8.270 nan 0.000 0.493 25 G N 1.603 110.408 108.800 0.007 0.000 2.221 25 G HA2 -0.237 3.724 3.960 0.003 0.000 0.265 25 G HA3 -0.237 3.724 3.960 0.003 0.000 0.265 25 G C 0.053 175.006 174.900 0.089 0.000 1.041 25 G CA 0.143 45.273 45.100 0.051 0.000 0.807 25 G HN 0.202 nan 8.290 nan 0.000 0.502 26 Q N -0.113 119.755 119.800 0.113 0.000 2.221 26 Q HA 0.646 4.987 4.340 0.003 0.000 0.242 26 Q C 0.243 176.457 176.000 0.356 0.000 0.940 26 Q CA -0.188 55.743 55.803 0.213 0.000 0.896 26 Q CB 1.622 30.465 28.738 0.174 0.000 1.226 26 Q HN 0.275 nan 8.270 nan 0.000 0.463 27 S N 0.943 116.859 115.700 0.360 0.000 2.593 27 S HA 0.768 5.240 4.470 0.003 0.000 0.297 27 S C -0.813 174.114 174.600 0.545 0.000 1.112 27 S CA -0.744 57.652 58.200 0.326 0.000 1.043 27 S CB 0.834 64.112 63.200 0.131 0.000 1.054 27 S HN 0.610 nan 8.310 nan 0.000 0.516 28 W N 0.922 122.283 121.300 0.101 0.000 3.059 28 W HA 0.726 5.388 4.660 0.003 0.000 0.329 28 W C -1.723 174.838 176.519 0.069 0.000 1.246 28 W CA -0.987 56.430 57.345 0.120 0.000 1.190 28 W CB 0.520 30.071 29.460 0.152 0.000 1.423 28 W HN 0.473 nan 8.180 nan 0.000 0.571 29 K N 1.641 122.158 120.400 0.195 0.000 2.159 29 K HA 0.367 4.688 4.320 0.003 0.000 0.266 29 K C -0.671 176.037 176.600 0.179 0.000 0.975 29 K CA -0.202 56.115 56.287 0.051 0.000 0.865 29 K CB 1.334 33.862 32.500 0.048 0.000 1.087 29 K HN 0.389 nan 8.250 nan 0.000 0.446 30 E N 3.348 123.597 120.200 0.081 0.000 2.115 30 E HA 0.124 4.476 4.350 0.003 0.000 0.282 30 E C -0.741 175.925 176.600 0.109 0.000 0.987 30 E CA -0.372 56.131 56.400 0.171 0.000 0.797 30 E CB 1.294 31.087 29.700 0.154 0.000 1.086 30 E HN 0.498 nan 8.360 nan 0.000 0.397 31 E N 2.548 122.819 120.200 0.118 0.000 2.014 31 E HA 0.192 4.544 4.350 0.003 0.000 0.275 31 E C -0.472 176.169 176.600 0.069 0.000 0.997 31 E CA -0.521 55.923 56.400 0.074 0.000 0.804 31 E CB 1.455 31.191 29.700 0.060 0.000 1.090 31 E HN 0.156 nan 8.360 nan 0.000 0.401 32 V N 3.979 123.927 119.914 0.057 0.000 2.432 32 V HA 0.112 4.234 4.120 0.003 0.000 0.271 32 V C 0.368 176.471 176.094 0.015 0.000 1.046 32 V CA -0.527 61.798 62.300 0.042 0.000 0.945 32 V CB 1.301 33.156 31.823 0.053 0.000 0.992 32 V HN 0.289 nan 8.190 nan 0.000 0.471 33 V N 4.987 124.871 119.914 -0.049 0.000 2.370 33 V HA 0.385 4.507 4.120 0.003 0.000 0.279 33 V C 0.610 176.742 176.094 0.062 0.000 1.029 33 V CA -0.507 61.771 62.300 -0.036 0.000 0.870 33 V CB 1.761 33.466 31.823 -0.196 0.000 0.984 33 V HN 1.014 nan 8.190 nan 0.000 0.451 34 T N 1.486 116.120 114.554 0.133 0.000 2.904 34 T HA 0.280 4.632 4.350 0.003 0.000 0.290 34 T C 1.197 176.061 174.700 0.274 0.000 1.018 34 T CA -0.049 62.153 62.100 0.170 0.000 1.075 34 T CB 1.771 70.708 68.868 0.114 0.000 0.986 34 T HN 0.368 nan 8.240 nan 0.000 0.523 35 V N 1.258 121.308 119.914 0.228 0.000 2.568 35 V HA -0.138 3.983 4.120 0.003 0.000 0.253 35 V C 2.198 178.439 176.094 0.244 0.000 1.072 35 V CA 2.122 64.563 62.300 0.235 0.000 1.084 35 V CB -0.979 30.877 31.823 0.054 0.000 0.676 35 V HN 0.925 nan 8.190 nan 0.000 0.469 36 E N 0.369 120.667 120.200 0.164 0.000 2.031 36 E HA -0.155 4.197 4.350 0.003 0.000 0.193 36 E C 2.319 179.007 176.600 0.146 0.000 0.994 36 E CA 2.157 58.632 56.400 0.125 0.000 0.800 36 E CB -1.037 28.714 29.700 0.084 0.000 0.752 36 E HN 0.641 nan 8.360 nan 0.000 0.447 37 T N 0.542 115.198 114.554 0.170 0.000 2.746 37 T HA -0.178 4.174 4.350 0.003 0.000 0.267 37 T C 1.359 176.192 174.700 0.222 0.000 1.039 37 T CA 1.139 63.337 62.100 0.163 0.000 1.142 37 T CB -0.435 68.527 68.868 0.157 0.000 0.866 37 T HN 0.386 nan 8.240 nan 0.000 0.444 38 W N 1.909 123.275 121.300 0.110 0.000 2.338 38 W HA -0.177 4.484 4.660 0.002 0.000 0.304 38 W C 1.964 178.541 176.519 0.098 0.000 1.212 38 W CA 1.188 58.620 57.345 0.145 0.000 1.264 38 W CB -0.176 29.480 29.460 0.328 0.000 1.142 38 W HN 0.391 nan 8.180 nan 0.000 0.512 39 Q N -0.111 119.784 119.800 0.160 0.000 2.291 39 Q HA -0.234 4.108 4.340 0.003 0.000 0.206 39 Q C 2.090 178.059 176.000 -0.052 0.000 0.976 39 Q CA 1.271 57.085 55.803 0.018 0.000 0.875 39 Q CB -0.461 28.320 28.738 0.072 0.000 0.927 39 Q HN 0.231 nan 8.270 nan 0.000 0.450 40 E N 0.114 120.299 120.200 -0.025 0.000 2.160 40 E HA -0.202 4.150 4.350 0.003 0.000 0.195 40 E C 1.360 177.900 176.600 -0.100 0.000 0.991 40 E CA 1.539 57.914 56.400 -0.041 0.000 0.810 40 E CB -0.028 29.667 29.700 -0.009 0.000 0.742 40 E HN 0.470 nan 8.360 nan 0.000 0.466 41 G N -0.239 108.447 108.800 -0.191 0.000 2.254 41 G HA2 -0.372 3.590 3.960 0.003 0.000 0.225 41 G HA3 -0.372 3.590 3.960 0.003 0.000 0.225 41 G C 1.306 176.062 174.900 -0.240 0.000 1.003 41 G CA 1.316 46.257 45.100 -0.265 0.000 0.622 41 G HN 0.520 nan 8.290 nan 0.000 0.507 42 S N 0.428 116.039 115.700 -0.149 0.000 2.355 42 S HA 0.070 4.542 4.470 0.003 0.000 0.222 42 S C 2.304 176.841 174.600 -0.105 0.000 1.031 42 S CA 1.883 60.021 58.200 -0.103 0.000 0.993 42 S CB -0.329 62.840 63.200 -0.052 0.000 0.859 42 S HN 1.158 nan 8.310 nan 0.000 0.453 43 L N 2.123 123.291 121.223 -0.092 0.000 2.012 43 L HA -0.014 4.328 4.340 0.003 0.000 0.210 43 L C 2.581 179.395 176.870 -0.095 0.000 1.073 43 L CA 2.160 56.990 54.840 -0.016 0.000 0.748 43 L CB -0.933 41.199 42.059 0.121 0.000 0.891 43 L HN 0.376 nan 8.230 nan 0.000 0.431 44 K N -0.560 119.556 120.400 -0.474 0.000 2.044 44 K HA -0.230 4.092 4.320 0.003 0.000 0.210 44 K C 1.909 178.375 176.600 -0.223 0.000 1.049 44 K CA 1.685 57.599 56.287 -0.621 0.000 0.927 44 K CB -0.349 31.454 32.500 -1.162 0.000 0.713 44 K HN 0.480 nan 8.250 nan 0.000 0.443 45 A N 0.698 123.393 122.820 -0.208 0.000 2.070 45 A HA -0.124 4.198 4.320 0.003 0.000 0.220 45 A C 1.962 179.495 177.584 -0.085 0.000 1.159 45 A CA 2.033 53.995 52.037 -0.125 0.000 0.656 45 A CB -0.437 18.497 19.000 -0.110 0.000 0.800 45 A HN 0.576 nan 8.150 nan 0.000 0.453 46 S N -2.081 113.584 115.700 -0.059 0.000 2.524 46 S HA 0.082 4.554 4.470 0.003 0.000 0.216 46 S C 0.542 175.124 174.600 -0.030 0.000 0.987 46 S CA 0.035 58.222 58.200 -0.022 0.000 0.909 46 S CB -0.903 62.311 63.200 0.023 0.000 0.781 46 S HN 0.407 nan 8.310 nan 0.000 0.521 47 C N 2.747 122.012 119.300 -0.058 0.000 2.585 47 C HA 0.389 4.851 4.460 0.003 0.000 0.406 47 C C 1.881 176.543 174.990 -0.546 0.000 1.312 47 C CA -0.767 58.083 59.018 -0.281 0.000 1.924 47 C CB -0.027 27.717 27.740 0.006 0.000 2.578 47 C HN 0.635 nan 8.230 nan 0.000 0.580 48 L N 3.558 124.115 121.223 -1.110 0.000 2.034 48 L HA -0.195 4.147 4.340 0.003 0.000 0.217 48 L C 1.267 177.732 176.870 -0.675 0.000 1.077 48 L CA 2.361 56.695 54.840 -0.843 0.000 0.769 48 L CB -0.511 40.948 42.059 -1.000 0.000 0.890 48 L HN 0.794 nan 8.230 nan 0.000 0.435 49 Y N -0.490 119.635 120.300 -0.292 0.000 2.636 49 Y HA 0.477 5.029 4.550 0.003 0.000 0.260 49 Y C 1.598 177.484 175.900 -0.024 0.000 1.177 49 Y CA -0.254 57.786 58.100 -0.100 0.000 1.209 49 Y CB -0.096 38.341 38.460 -0.039 0.000 1.166 49 Y HN 0.233 nan 8.280 nan 0.000 0.531 50 G N 0.508 109.343 108.800 0.058 0.000 2.179 50 G HA2 -0.263 3.699 3.960 0.003 0.000 0.257 50 G HA3 -0.263 3.699 3.960 0.003 0.000 0.257 50 G C 0.021 175.152 174.900 0.384 0.000 1.010 50 G CA 0.339 45.531 45.100 0.153 0.000 0.736 50 G HN 0.425 nan 8.290 nan 0.000 0.513 51 Q N -1.554 118.465 119.800 0.364 0.000 2.553 51 Q HA 0.770 5.112 4.340 0.003 0.000 0.293 51 Q C -0.277 175.916 176.000 0.322 0.000 1.038 51 Q CA -1.000 55.041 55.803 0.395 0.000 0.777 51 Q CB 1.919 30.825 28.738 0.279 0.000 1.487 51 Q HN 0.229 nan 8.270 nan 0.000 0.426 52 L N 1.436 122.764 121.223 0.175 0.000 2.313 52 L HA 0.626 4.967 4.340 0.003 0.000 0.268 52 L C -2.131 174.916 176.870 0.294 0.000 1.010 52 L CA -2.135 52.810 54.840 0.175 0.000 0.814 52 L CB 1.300 43.262 42.059 -0.162 0.000 1.304 52 L HN 0.452 nan 8.230 nan 0.000 0.441 53 P HA 0.056 nan 4.420 nan 0.000 0.269 53 P C -1.429 175.970 177.300 0.166 0.000 1.215 53 P CA -0.217 62.944 63.100 0.101 0.000 0.780 53 P CB 1.132 32.716 31.700 -0.193 0.000 0.898 54 K N 2.115 122.595 120.400 0.133 0.000 2.270 54 K HA 0.491 4.813 4.320 0.003 0.000 0.255 54 K C -1.786 174.836 176.600 0.037 0.000 0.936 54 K CA -0.728 55.566 56.287 0.013 0.000 0.809 54 K CB 0.955 33.495 32.500 0.067 0.000 1.131 54 K HN 0.337 nan 8.250 nan 0.000 0.427 55 F N 2.730 122.529 119.950 -0.252 0.000 2.547 55 F HA 0.322 4.851 4.527 0.003 0.000 0.316 55 F C -1.085 174.623 175.800 -0.153 0.000 1.121 55 F CA -0.507 57.399 58.000 -0.157 0.000 0.911 55 F CB 2.161 41.069 39.000 -0.153 0.000 1.179 55 F HN 0.501 nan 8.300 nan 0.000 0.443 56 Q N 4.030 123.452 119.800 -0.629 0.000 2.331 56 Q HA 0.327 4.669 4.340 0.003 0.000 0.267 56 Q C -1.853 173.788 176.000 -0.598 0.000 1.006 56 Q CA -0.392 55.140 55.803 -0.452 0.000 0.818 56 Q CB 1.458 30.035 28.738 -0.268 0.000 1.276 56 Q HN 0.554 nan 8.270 nan 0.000 0.450 57 D N 3.419 123.638 120.400 -0.301 0.000 2.420 57 D HA 0.495 5.137 4.640 0.003 0.000 0.255 57 D C 0.552 176.792 176.300 -0.100 0.000 1.185 57 D CA 0.766 54.694 54.000 -0.121 0.000 0.904 57 D CB 0.396 41.335 40.800 0.232 0.000 1.102 57 D HN 0.697 nan 8.370 nan 0.000 0.534 58 G N 4.680 113.392 108.800 -0.146 0.000 2.596 58 G HA2 -0.326 3.636 3.960 0.003 0.000 0.304 58 G HA3 -0.326 3.636 3.960 0.003 0.000 0.304 58 G C 0.627 175.475 174.900 -0.087 0.000 1.189 58 G CA 0.587 45.623 45.100 -0.107 0.000 0.986 58 G HN 0.610 nan 8.290 nan 0.000 0.548 59 D N 0.532 120.895 120.400 -0.062 0.000 2.340 59 D HA 0.286 4.928 4.640 0.003 0.000 0.217 59 D C 0.881 177.148 176.300 -0.054 0.000 1.081 59 D CA 0.052 54.021 54.000 -0.053 0.000 0.842 59 D CB 0.307 41.085 40.800 -0.036 0.000 0.934 59 D HN 0.463 nan 8.370 nan 0.000 0.511 60 L N 1.408 122.593 121.223 -0.064 0.000 2.275 60 L HA 0.385 4.727 4.340 0.003 0.000 0.288 60 L C -0.763 176.040 176.870 -0.110 0.000 1.046 60 L CA 0.057 54.853 54.840 -0.074 0.000 0.805 60 L CB 1.707 43.722 42.059 -0.073 0.000 1.193 60 L HN -0.238 nan 8.230 nan 0.000 0.426 61 T N 6.659 121.147 114.554 -0.111 0.000 2.758 61 T HA 0.611 4.963 4.350 0.003 0.000 0.285 61 T C -0.217 174.358 174.700 -0.209 0.000 0.981 61 T CA -0.294 61.700 62.100 -0.176 0.000 0.965 61 T CB 0.644 69.422 68.868 -0.151 0.000 0.927 61 T HN 0.447 nan 8.240 nan 0.000 0.448 62 L N 2.897 123.966 121.223 -0.256 0.000 2.319 62 L HA 0.706 5.048 4.340 0.003 0.000 0.267 62 L C -1.073 175.544 176.870 -0.422 0.000 1.011 62 L CA -1.183 53.536 54.840 -0.202 0.000 0.818 62 L CB 1.559 43.576 42.059 -0.069 0.000 1.316 62 L HN 0.588 nan 8.230 nan 0.000 0.432 63 Y N -0.527 119.826 120.300 0.089 0.000 2.633 63 Y HA 0.526 5.078 4.550 0.003 0.000 0.339 63 Y C -0.751 175.221 175.900 0.120 0.000 1.045 63 Y CA -0.839 57.337 58.100 0.127 0.000 1.098 63 Y CB 1.505 40.071 38.460 0.176 0.000 1.296 63 Y HN 0.423 nan 8.280 nan 0.000 0.494 64 Q N 0.041 120.010 119.800 0.281 0.000 2.554 64 Q HA -0.127 4.215 4.340 0.003 0.000 0.224 64 Q C 0.848 176.853 176.000 0.009 0.000 1.291 64 Q CA 0.558 56.438 55.803 0.129 0.000 0.526 64 Q CB -0.949 27.861 28.738 0.121 0.000 0.663 64 Q HN 0.994 nan 8.270 nan 0.000 0.319 65 S N 1.265 116.948 115.700 -0.029 0.000 2.374 65 S HA -0.191 4.281 4.470 0.003 0.000 0.227 65 S C 1.144 175.663 174.600 -0.135 0.000 1.037 65 S CA 1.555 59.688 58.200 -0.113 0.000 1.024 65 S CB 0.045 63.183 63.200 -0.103 0.000 0.861 65 S HN 0.629 nan 8.310 nan 0.000 0.456 66 N N 1.092 119.744 118.700 -0.080 0.000 2.354 66 N HA 0.016 4.758 4.740 0.003 0.000 0.179 66 N C 1.636 177.062 175.510 -0.139 0.000 1.021 66 N CA 1.406 54.403 53.050 -0.088 0.000 0.887 66 N CB -0.784 37.692 38.487 -0.019 0.000 0.974 66 N HN 0.506 nan 8.380 nan 0.000 0.437 67 T N 1.813 116.311 114.554 -0.093 0.000 2.777 67 T HA 0.039 4.391 4.350 0.003 0.000 0.266 67 T C 2.107 176.711 174.700 -0.160 0.000 1.040 67 T CA 0.606 62.655 62.100 -0.085 0.000 1.141 67 T CB -0.031 68.833 68.868 -0.007 0.000 0.868 67 T HN 0.168 nan 8.240 nan 0.000 0.444 68 I N 0.725 121.152 120.570 -0.239 0.000 2.179 68 I HA -0.140 4.032 4.170 0.003 0.000 0.242 68 I C 2.282 178.125 176.117 -0.457 0.000 1.088 68 I CA 1.188 62.232 61.300 -0.427 0.000 1.357 68 I CB -0.458 37.146 38.000 -0.659 0.000 1.051 68 I HN 0.190 nan 8.210 nan 0.000 0.409 69 L N 0.218 121.182 121.223 -0.431 0.000 2.042 69 L HA -0.215 4.126 4.340 0.003 0.000 0.210 69 L C 2.833 179.200 176.870 -0.839 0.000 1.076 69 L CA 1.513 56.053 54.840 -0.500 0.000 0.749 69 L CB -0.545 41.328 42.059 -0.310 0.000 0.893 69 L HN 0.189 nan 8.230 nan 0.000 0.432 70 R N -1.318 118.688 120.500 -0.823 0.000 2.092 70 R HA -0.188 4.154 4.340 0.003 0.000 0.231 70 R C 2.304 178.408 176.300 -0.327 0.000 1.119 70 R CA 1.349 56.944 56.100 -0.843 0.000 0.970 70 R CB -0.471 29.606 30.300 -0.371 0.000 0.864 70 R HN 0.383 nan 8.270 nan 0.000 0.440 71 H N 0.853 119.750 119.070 -0.288 0.000 2.290 71 H HA -0.111 4.447 4.556 0.003 0.000 0.298 71 H C 1.748 176.992 175.328 -0.140 0.000 1.087 71 H CA 1.534 57.494 56.048 -0.147 0.000 1.291 71 H CB -0.129 29.563 29.762 -0.116 0.000 1.369 71 H HN -0.028 nan 8.280 nan 0.000 0.492 72 L N 0.265 121.262 121.223 -0.377 0.000 2.046 72 L HA -0.032 4.310 4.340 0.003 0.000 0.208 72 L C 2.797 179.508 176.870 -0.265 0.000 1.077 72 L CA 1.966 56.567 54.840 -0.397 0.000 0.747 72 L CB -1.429 40.359 42.059 -0.452 0.000 0.896 72 L HN 0.585 nan 8.230 nan 0.000 0.432 73 G N -1.470 107.173 108.800 -0.261 0.000 2.422 73 G HA2 -0.292 3.670 3.960 0.003 0.000 0.218 73 G HA3 -0.292 3.670 3.960 0.003 0.000 0.218 73 G C 1.908 176.880 174.900 0.120 0.000 1.146 73 G CA 0.769 45.847 45.100 -0.038 0.000 0.769 73 G HN 0.308 nan 8.290 nan 0.000 0.547 74 R N 0.204 120.768 120.500 0.107 0.000 2.062 74 R HA -0.061 4.281 4.340 0.003 0.000 0.229 74 R C 2.885 179.190 176.300 0.009 0.000 1.128 74 R CA 1.974 58.156 56.100 0.137 0.000 0.960 74 R CB -0.401 29.954 30.300 0.091 0.000 0.855 74 R HN 0.454 nan 8.270 nan 0.000 0.432 75 T N -1.767 112.727 114.554 -0.101 0.000 3.023 75 T HA 0.039 4.390 4.350 0.003 0.000 0.266 75 T C 1.601 176.275 174.700 -0.044 0.000 1.093 75 T CA 0.603 62.646 62.100 -0.095 0.000 1.129 75 T CB 0.052 68.801 68.868 -0.198 0.000 0.899 75 T HN 0.187 nan 8.240 nan 0.000 0.491 76 L N 0.703 121.899 121.223 -0.045 0.000 2.628 76 L HA 0.432 4.774 4.340 0.003 0.000 0.229 76 L C 1.643 178.519 176.870 0.011 0.000 1.137 76 L CA 0.104 54.934 54.840 -0.017 0.000 0.909 76 L CB -0.332 41.700 42.059 -0.045 0.000 1.137 76 L HN 0.530 nan 8.230 nan 0.000 0.470 77 G N 1.434 110.255 108.800 0.035 0.000 2.246 77 G HA2 -0.274 3.688 3.960 0.003 0.000 0.273 77 G HA3 -0.274 3.688 3.960 0.003 0.000 0.273 77 G C 0.126 175.069 174.900 0.072 0.000 1.055 77 G CA 0.004 45.138 45.100 0.057 0.000 0.851 77 G HN 0.343 nan 8.290 nan 0.000 0.500 78 L N -0.735 120.554 121.223 0.111 0.000 3.030 78 L HA 0.431 4.773 4.340 0.003 0.000 0.252 78 L C 0.210 177.204 176.870 0.207 0.000 1.316 78 L CA -0.659 54.243 54.840 0.104 0.000 0.975 78 L CB 0.375 42.488 42.059 0.091 0.000 1.357 78 L HN 0.192 nan 8.230 nan 0.000 0.534 79 Y N 0.910 121.268 120.300 0.097 0.000 2.734 79 Y HA 0.511 5.063 4.550 0.003 0.000 0.251 79 Y C 0.695 176.628 175.900 0.055 0.000 1.049 79 Y CA -0.568 57.620 58.100 0.146 0.000 1.103 79 Y CB 0.843 39.413 38.460 0.182 0.000 1.201 79 Y HN 0.347 nan 8.280 nan 0.000 0.618 80 G N 1.541 110.456 108.800 0.192 0.000 2.712 80 G HA2 -0.255 3.707 3.960 0.003 0.000 0.686 80 G HA3 -0.255 3.707 3.960 0.003 0.000 0.686 80 G C 0.565 175.517 174.900 0.086 0.000 1.321 80 G CA -0.208 44.964 45.100 0.119 0.000 0.813 80 G HN 0.473 nan 8.290 nan 0.000 0.599 81 K N -0.257 120.176 120.400 0.055 0.000 2.365 81 K HA 0.274 4.596 4.320 0.003 0.000 0.197 81 K C 0.584 177.202 176.600 0.030 0.000 1.042 81 K CA 1.502 57.812 56.287 0.039 0.000 0.987 81 K CB 0.159 32.679 32.500 0.033 0.000 0.779 81 K HN 0.909 nan 8.250 nan 0.000 0.484 82 D N -1.528 118.891 120.400 0.031 0.000 2.779 82 D HA -0.010 4.632 4.640 0.003 0.000 0.331 82 D C 0.235 176.544 176.300 0.014 0.000 1.331 82 D CA -0.817 53.192 54.000 0.016 0.000 0.866 82 D CB 0.559 41.367 40.800 0.013 0.000 1.409 82 D HN -0.125 nan 8.370 nan 0.000 0.486 83 Q N -0.838 118.962 119.800 -0.000 0.000 2.181 83 Q HA -0.234 4.108 4.340 0.003 0.000 0.205 83 Q C 1.722 177.730 176.000 0.014 0.000 0.980 83 Q CA 1.769 57.569 55.803 -0.005 0.000 0.862 83 Q CB 0.002 28.733 28.738 -0.011 0.000 0.905 83 Q HN 0.591 nan 8.270 nan 0.000 0.429 84 Q N 0.786 120.597 119.800 0.018 0.000 2.049 84 Q HA -0.173 4.169 4.340 0.003 0.000 0.198 84 Q C 1.723 177.743 176.000 0.034 0.000 0.971 84 Q CA 1.092 56.908 55.803 0.022 0.000 0.833 84 Q CB 0.185 28.932 28.738 0.015 0.000 0.896 84 Q HN 0.347 nan 8.270 nan 0.000 0.434 85 E N 0.118 120.341 120.200 0.038 0.000 2.118 85 E HA -0.219 4.133 4.350 0.003 0.000 0.195 85 E C 1.941 178.591 176.600 0.083 0.000 0.992 85 E CA 0.874 57.303 56.400 0.048 0.000 0.804 85 E CB -0.149 29.580 29.700 0.048 0.000 0.741 85 E HN 0.486 nan 8.360 nan 0.000 0.458 86 A N 1.667 124.558 122.820 0.118 0.000 1.908 86 A HA -0.191 4.131 4.320 0.003 0.000 0.218 86 A C 2.419 180.137 177.584 0.223 0.000 1.181 86 A CA 1.965 54.143 52.037 0.235 0.000 0.627 86 A CB -0.645 18.407 19.000 0.086 0.000 0.818 86 A HN 0.308 nan 8.150 nan 0.000 0.445 87 A N -0.306 122.584 122.820 0.118 0.000 1.902 87 A HA -0.024 4.298 4.320 0.003 0.000 0.217 87 A C 2.163 179.791 177.584 0.074 0.000 1.181 87 A CA 1.478 53.572 52.037 0.095 0.000 0.623 87 A CB -0.630 18.402 19.000 0.053 0.000 0.818 87 A HN 0.486 nan 8.150 nan 0.000 0.443 88 L N -0.475 120.777 121.223 0.047 0.000 2.083 88 L HA -0.166 4.176 4.340 0.003 0.000 0.209 88 L C 2.493 179.359 176.870 -0.006 0.000 1.083 88 L CA 0.985 55.835 54.840 0.016 0.000 0.752 88 L CB -0.700 41.363 42.059 0.005 0.000 0.899 88 L HN 0.235 nan 8.230 nan 0.000 0.433 89 V N -0.143 119.765 119.914 -0.009 0.000 2.287 89 V HA -0.307 3.815 4.120 0.003 0.000 0.248 89 V C 2.180 178.201 176.094 -0.122 0.000 1.053 89 V CA 1.972 64.188 62.300 -0.140 0.000 1.027 89 V CB -0.514 31.185 31.823 -0.207 0.000 0.646 89 V HN 0.442 nan 8.190 nan 0.000 0.447 90 D N -0.656 119.777 120.400 0.056 0.000 2.123 90 D HA -0.218 4.424 4.640 0.003 0.000 0.196 90 D C 2.054 178.391 176.300 0.062 0.000 0.992 90 D CA 1.637 55.707 54.000 0.116 0.000 0.833 90 D CB -0.243 40.669 40.800 0.185 0.000 0.954 90 D HN 0.410 nan 8.370 nan 0.000 0.455 91 M N 0.339 119.962 119.600 0.039 0.000 2.117 91 M HA -0.165 4.317 4.480 0.003 0.000 0.262 91 M C 1.980 178.298 176.300 0.029 0.000 1.065 91 M CA 1.138 56.453 55.300 0.024 0.000 1.114 91 M CB 0.105 32.708 32.600 0.005 0.000 1.361 91 M HN -0.156 nan 8.290 nan 0.000 0.408 92 V N 0.948 120.873 119.914 0.019 0.000 2.261 92 V HA -0.299 3.823 4.120 0.003 0.000 0.246 92 V C 2.021 178.171 176.094 0.093 0.000 1.047 92 V CA 2.355 64.704 62.300 0.081 0.000 1.015 92 V CB -1.110 30.715 31.823 0.004 0.000 0.642 92 V HN 0.582 nan 8.190 nan 0.000 0.446 93 N N 0.167 118.869 118.700 0.002 0.000 2.120 93 N HA -0.179 4.563 4.740 0.003 0.000 0.188 93 N C 1.472 177.034 175.510 0.086 0.000 1.024 93 N CA 1.504 54.574 53.050 0.034 0.000 0.852 93 N CB -0.201 38.339 38.487 0.087 0.000 1.003 93 N HN 0.436 nan 8.380 nan 0.000 0.424 94 D N -0.862 119.590 120.400 0.087 0.000 2.144 94 D HA -0.079 4.563 4.640 0.003 0.000 0.199 94 D C 1.833 178.190 176.300 0.096 0.000 0.984 94 D CA 1.260 55.309 54.000 0.082 0.000 0.834 94 D CB -0.781 40.057 40.800 0.064 0.000 0.955 94 D HN 0.450 nan 8.370 nan 0.000 0.465 95 G N 0.573 109.449 108.800 0.127 0.000 2.402 95 G HA2 -0.183 3.778 3.960 0.003 0.000 0.216 95 G HA3 -0.183 3.778 3.960 0.003 0.000 0.216 95 G C 1.870 176.963 174.900 0.321 0.000 1.162 95 G CA 0.668 45.880 45.100 0.187 0.000 0.777 95 G HN 0.234 nan 8.290 nan 0.000 0.539 96 V N 1.027 121.096 119.914 0.258 0.000 2.287 96 V HA -0.181 3.941 4.120 0.003 0.000 0.248 96 V C 2.678 178.826 176.094 0.090 0.000 1.053 96 V CA 2.367 64.713 62.300 0.077 0.000 1.027 96 V CB -0.361 31.423 31.823 -0.065 0.000 0.646 96 V HN 0.508 nan 8.190 nan 0.000 0.447 97 E N 0.676 120.931 120.200 0.092 0.000 2.077 97 E HA -0.237 4.115 4.350 0.003 0.000 0.193 97 E C 1.761 178.425 176.600 0.106 0.000 0.989 97 E CA 1.759 58.212 56.400 0.088 0.000 0.800 97 E CB -0.412 29.332 29.700 0.074 0.000 0.746 97 E HN 0.586 nan 8.360 nan 0.000 0.452 98 D N -0.256 120.209 120.400 0.107 0.000 2.104 98 D HA -0.166 4.476 4.640 0.003 0.000 0.194 98 D C 1.841 178.224 176.300 0.138 0.000 0.994 98 D CA 1.127 55.190 54.000 0.105 0.000 0.830 98 D CB -0.337 40.511 40.800 0.080 0.000 0.959 98 D HN 0.235 nan 8.370 nan 0.000 0.452 99 L N 0.624 121.943 121.223 0.159 0.000 2.109 99 L HA 0.001 4.343 4.340 0.003 0.000 0.207 99 L C 2.202 179.243 176.870 0.285 0.000 1.086 99 L CA 1.375 56.335 54.840 0.199 0.000 0.760 99 L CB -0.352 41.803 42.059 0.160 0.000 0.910 99 L HN -0.138 nan 8.230 nan 0.000 0.437 100 R N -1.352 119.280 120.500 0.220 0.000 2.091 100 R HA -0.195 4.147 4.340 0.003 0.000 0.238 100 R C 2.329 178.804 176.300 0.292 0.000 1.136 100 R CA 1.961 58.207 56.100 0.243 0.000 0.959 100 R CB -0.637 29.748 30.300 0.141 0.000 0.856 100 R HN 0.499 nan 8.270 nan 0.000 0.437 101 C N 0.646 120.076 119.300 0.218 0.000 2.425 101 C HA -0.045 4.417 4.460 0.003 0.000 0.277 101 C C 2.370 177.494 174.990 0.224 0.000 1.280 101 C CA 0.869 60.002 59.018 0.191 0.000 1.744 101 C CB -0.577 27.243 27.740 0.132 0.000 1.989 101 C HN 0.512 nan 8.230 nan 0.000 0.491 102 K N -0.608 119.955 120.400 0.272 0.000 2.103 102 K HA -0.144 4.178 4.320 0.003 0.000 0.204 102 K C 1.913 178.747 176.600 0.389 0.000 1.052 102 K CA 1.380 57.863 56.287 0.328 0.000 0.945 102 K CB -0.371 32.345 32.500 0.360 0.000 0.722 102 K HN 0.636 nan 8.250 nan 0.000 0.443 103 Y N 1.855 122.339 120.300 0.307 0.000 2.097 103 Y HA -0.225 4.328 4.550 0.005 0.000 0.282 103 Y C 1.853 177.773 175.900 0.032 0.000 1.152 103 Y CA 1.492 59.649 58.100 0.096 0.000 1.136 103 Y CB -0.172 38.388 38.460 0.167 0.000 0.975 103 Y HN -0.078 nan 8.280 nan 0.000 0.498 104 I N -0.702 120.033 120.570 0.275 0.000 2.286 104 I HA -0.329 3.843 4.170 0.003 0.000 0.248 104 I C 2.774 178.999 176.117 0.179 0.000 1.115 104 I CA 1.630 63.083 61.300 0.255 0.000 1.392 104 I CB -0.609 37.580 38.000 0.315 0.000 1.065 104 I HN 0.281 nan 8.210 nan 0.000 0.418 105 S N 1.018 116.792 115.700 0.124 0.000 2.356 105 S HA -0.191 4.281 4.470 0.003 0.000 0.223 105 S C 2.019 176.631 174.600 0.021 0.000 1.032 105 S CA 1.373 59.630 58.200 0.095 0.000 1.005 105 S CB -0.315 62.947 63.200 0.104 0.000 0.867 105 S HN 0.349 nan 8.310 nan 0.000 0.449 106 L N 1.851 123.021 121.223 -0.088 0.000 1.989 106 L HA -0.046 4.296 4.340 0.003 0.000 0.211 106 L C 2.093 178.851 176.870 -0.186 0.000 1.071 106 L CA 1.809 56.524 54.840 -0.209 0.000 0.749 106 L CB -0.702 41.038 42.059 -0.531 0.000 0.890 106 L HN 0.303 nan 8.230 nan 0.000 0.431 107 I N -0.938 119.435 120.570 -0.328 0.000 2.163 107 I HA -0.316 3.855 4.170 0.003 0.000 0.243 107 I C 2.349 178.259 176.117 -0.344 0.000 1.085 107 I CA 1.854 62.923 61.300 -0.386 0.000 1.347 107 I CB -1.315 36.238 38.000 -0.745 0.000 1.044 107 I HN 0.332 nan 8.210 nan 0.000 0.408 108 Y N 0.246 120.489 120.300 -0.095 0.000 2.497 108 Y HA -0.024 4.528 4.550 0.002 0.000 0.265 108 Y C 2.308 178.186 175.900 -0.037 0.000 1.111 108 Y CA 1.044 59.104 58.100 -0.066 0.000 1.288 108 Y CB -0.065 38.360 38.460 -0.057 0.000 1.082 108 Y HN 0.272 nan 8.280 nan 0.000 0.536 109 T N -4.709 109.908 114.554 0.105 0.000 2.975 109 T HA 0.225 4.577 4.350 0.003 0.000 0.261 109 T C 0.530 175.255 174.700 0.043 0.000 0.984 109 T CA 0.286 62.429 62.100 0.071 0.000 0.911 109 T CB -0.053 68.856 68.868 0.067 0.000 1.127 109 T HN 0.100 nan 8.240 nan 0.000 0.514 110 N N -0.243 118.476 118.700 0.031 0.000 2.381 110 N HA 0.179 4.921 4.740 0.003 0.000 0.248 110 N C -0.095 175.415 175.510 0.000 0.000 1.430 110 N CA -0.395 52.666 53.050 0.018 0.000 0.993 110 N CB -0.292 38.202 38.487 0.011 0.000 1.352 110 N HN 0.215 nan 8.380 nan 0.000 0.520 111 Y N 1.091 121.324 120.300 -0.111 0.000 2.097 111 Y HA -0.153 4.398 4.550 0.002 0.000 0.282 111 Y C 1.702 177.544 175.900 -0.097 0.000 1.152 111 Y CA 2.187 60.198 58.100 -0.148 0.000 1.136 111 Y CB 0.216 38.563 38.460 -0.189 0.000 0.975 111 Y HN 0.177 nan 8.280 nan 0.000 0.498 112 E N 0.373 120.650 120.200 0.130 0.000 2.012 112 E HA -0.202 4.150 4.350 0.003 0.000 0.197 112 E C 2.355 178.933 176.600 -0.037 0.000 1.007 112 E CA 1.713 58.148 56.400 0.058 0.000 0.816 112 E CB -0.868 28.877 29.700 0.075 0.000 0.762 112 E HN 0.524 nan 8.360 nan 0.000 0.451 113 A N -0.002 122.807 122.820 -0.019 0.000 2.015 113 A HA 0.031 4.353 4.320 0.003 0.000 0.219 113 A C 2.214 179.775 177.584 -0.038 0.000 1.163 113 A CA 1.624 53.648 52.037 -0.021 0.000 0.646 113 A CB -0.603 18.395 19.000 -0.003 0.000 0.806 113 A HN 0.318 nan 8.150 nan 0.000 0.448 114 G N -1.119 107.639 108.800 -0.070 0.000 2.921 114 G HA2 0.040 4.002 3.960 0.003 0.000 0.213 114 G HA3 0.040 4.002 3.960 0.003 0.000 0.213 114 G C 1.361 176.215 174.900 -0.077 0.000 1.143 114 G CA 0.630 45.699 45.100 -0.051 0.000 0.764 114 G HN 0.503 nan 8.290 nan 0.000 0.542 115 K N 0.839 121.111 120.400 -0.213 0.000 2.063 115 K HA -0.134 4.188 4.320 0.003 0.000 0.208 115 K C 1.747 178.309 176.600 -0.064 0.000 1.048 115 K CA 1.690 57.816 56.287 -0.267 0.000 0.928 115 K CB -0.039 32.152 32.500 -0.516 0.000 0.713 115 K HN 0.097 nan 8.250 nan 0.000 0.442 116 D N 1.076 121.448 120.400 -0.046 0.000 2.084 116 D HA -0.164 4.477 4.640 0.003 0.000 0.194 116 D C 1.615 177.937 176.300 0.036 0.000 0.990 116 D CA 1.227 55.227 54.000 -0.000 0.000 0.826 116 D CB -0.347 40.449 40.800 -0.007 0.000 0.971 116 D HN 0.289 nan 8.370 nan 0.000 0.453 117 D N -0.235 120.189 120.400 0.039 0.000 2.117 117 D HA -0.170 4.472 4.640 0.003 0.000 0.197 117 D C 2.007 178.351 176.300 0.073 0.000 0.987 117 D CA 0.609 54.636 54.000 0.045 0.000 0.829 117 D CB -0.428 40.395 40.800 0.039 0.000 0.961 117 D HN 0.281 nan 8.370 nan 0.000 0.460 118 Y N 1.771 122.063 120.300 -0.014 0.000 2.165 118 Y HA -0.232 4.319 4.550 0.002 0.000 0.286 118 Y C 2.262 178.187 175.900 0.042 0.000 1.155 118 Y CA 1.171 59.279 58.100 0.014 0.000 1.164 118 Y CB -0.239 38.215 38.460 -0.010 0.000 0.978 118 Y HN -0.218 nan 8.280 nan 0.000 0.513 119 V N 0.480 120.538 119.914 0.241 0.000 2.515 119 V HA -0.272 3.850 4.120 0.003 0.000 0.250 119 V C 2.098 178.238 176.094 0.077 0.000 1.058 119 V CA 2.077 64.485 62.300 0.180 0.000 1.064 119 V CB -0.546 31.360 31.823 0.139 0.000 0.675 119 V HN 0.341 nan 8.190 nan 0.000 0.461 120 K N 0.864 121.289 120.400 0.043 0.000 2.057 120 K HA -0.073 4.249 4.320 0.003 0.000 0.207 120 K C 2.189 178.786 176.600 -0.006 0.000 1.049 120 K CA 1.540 57.838 56.287 0.019 0.000 0.931 120 K CB -0.388 32.119 32.500 0.012 0.000 0.714 120 K HN 0.458 nan 8.250 nan 0.000 0.440 121 A N 1.271 124.060 122.820 -0.052 0.000 2.167 121 A HA -0.011 4.310 4.320 0.003 0.000 0.214 121 A C 1.958 179.474 177.584 -0.113 0.000 1.151 121 A CA 0.515 52.497 52.037 -0.092 0.000 0.735 121 A CB -0.430 18.485 19.000 -0.142 0.000 0.802 121 A HN 0.206 nan 8.150 nan 0.000 0.467 122 L N -0.166 120.997 121.223 -0.099 0.000 2.012 122 L HA -0.128 4.214 4.340 0.003 0.000 0.210 122 L C -0.569 176.314 176.870 0.021 0.000 1.073 122 L CA 1.843 56.645 54.840 -0.064 0.000 0.748 122 L CB -1.020 41.083 42.059 0.073 0.000 0.891 122 L HN 0.245 nan 8.230 nan 0.000 0.431 123 P HA -0.146 nan 4.420 nan 0.000 0.215 123 P C 1.442 178.841 177.300 0.163 0.000 1.153 123 P CA 1.740 64.993 63.100 0.255 0.000 0.853 123 P CB -0.258 31.567 31.700 0.208 0.000 0.788 124 G N -0.449 108.385 108.800 0.056 0.000 2.448 124 G HA2 -0.237 3.725 3.960 0.003 0.000 0.219 124 G HA3 -0.237 3.725 3.960 0.003 0.000 0.219 124 G C 1.527 176.386 174.900 -0.068 0.000 1.127 124 G CA 0.541 45.640 45.100 -0.002 0.000 0.766 124 G HN 0.235 nan 8.290 nan 0.000 0.552 125 Q N -0.382 119.369 119.800 -0.083 0.000 2.331 125 Q HA 0.211 4.553 4.340 0.003 0.000 0.203 125 Q C 2.506 178.438 176.000 -0.114 0.000 0.944 125 Q CA 0.428 56.166 55.803 -0.109 0.000 0.892 125 Q CB 0.142 28.808 28.738 -0.120 0.000 0.983 125 Q HN 0.513 nan 8.270 nan 0.000 0.482 126 L N -0.440 120.680 121.223 -0.171 0.000 2.357 126 L HA 0.057 4.399 4.340 0.003 0.000 0.211 126 L C 2.247 178.819 176.870 -0.496 0.000 1.075 126 L CA 0.152 54.825 54.840 -0.279 0.000 0.830 126 L CB -0.155 41.612 42.059 -0.486 0.000 0.996 126 L HN 0.036 nan 8.230 nan 0.000 0.467 127 K N 0.714 120.837 120.400 -0.461 0.000 2.089 127 K HA -0.216 4.106 4.320 0.003 0.000 0.210 127 K C -0.420 176.006 176.600 -0.289 0.000 1.048 127 K CA 1.831 57.932 56.287 -0.310 0.000 0.926 127 K CB -0.978 31.499 32.500 -0.038 0.000 0.714 127 K HN 0.224 nan 8.250 nan 0.000 0.448 128 P HA -0.154 nan 4.420 nan 0.000 0.215 128 P C 0.989 177.994 177.300 -0.492 0.000 1.153 128 P CA 1.368 64.177 63.100 -0.485 0.000 0.853 128 P CB -0.026 31.246 31.700 -0.713 0.000 0.788 129 F N -0.508 119.298 119.950 -0.240 0.000 2.206 129 F HA -0.068 4.461 4.527 0.003 0.000 0.298 129 F C 2.446 178.085 175.800 -0.268 0.000 1.090 129 F CA 0.987 58.832 58.000 -0.258 0.000 1.323 129 F CB -1.267 37.561 39.000 -0.287 0.000 1.028 129 F HN -0.070 nan 8.300 nan 0.000 0.492 130 E N 0.470 120.589 120.200 -0.136 0.000 2.058 130 E HA -0.174 4.178 4.350 0.003 0.000 0.194 130 E C 2.063 178.621 176.600 -0.070 0.000 0.997 130 E CA 2.234 58.574 56.400 -0.101 0.000 0.801 130 E CB -0.581 29.082 29.700 -0.061 0.000 0.746 130 E HN 0.234 nan 8.360 nan 0.000 0.450 131 T N 0.850 115.349 114.554 -0.093 0.000 2.746 131 T HA -0.105 4.247 4.350 0.003 0.000 0.267 131 T C 1.826 176.478 174.700 -0.081 0.000 1.039 131 T CA 1.326 63.380 62.100 -0.077 0.000 1.142 131 T CB -0.266 68.545 68.868 -0.096 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.177 121.338 121.223 -0.103 0.000 2.046 132 L HA -0.096 4.246 4.340 0.003 0.000 0.208 132 L C 2.424 179.248 176.870 -0.076 0.000 1.077 132 L CA 0.756 55.546 54.840 -0.084 0.000 0.747 132 L CB -0.567 41.447 42.059 -0.075 0.000 0.896 132 L HN 0.210 nan 8.230 nan 0.000 0.432 133 L N 0.085 121.249 121.223 -0.098 0.000 2.012 133 L HA -0.231 4.111 4.340 0.003 0.000 0.210 133 L C 2.952 179.787 176.870 -0.059 0.000 1.073 133 L CA 2.260 57.038 54.840 -0.103 0.000 0.748 133 L CB -1.089 40.887 42.059 -0.138 0.000 0.891 133 L HN 0.417 nan 8.230 nan 0.000 0.431 134 S N -1.361 114.312 115.700 -0.045 0.000 2.440 134 S HA -0.230 4.242 4.470 0.003 0.000 0.238 134 S C 1.593 176.177 174.600 -0.027 0.000 1.010 134 S CA 1.073 59.257 58.200 -0.027 0.000 0.972 134 S CB -0.466 62.725 63.200 -0.017 0.000 0.774 134 S HN 0.650 nan 8.310 nan 0.000 0.501 135 Q N 0.668 120.448 119.800 -0.034 0.000 2.319 135 Q HA 0.300 4.641 4.340 0.003 0.000 0.202 135 Q C -0.256 175.730 176.000 -0.024 0.000 0.896 135 Q CA -0.097 55.689 55.803 -0.028 0.000 0.942 135 Q CB 0.024 28.742 28.738 -0.032 0.000 1.083 135 Q HN 0.544 nan 8.270 nan 0.000 0.510 136 N N 0.887 119.571 118.700 -0.026 0.000 2.573 136 N HA 0.021 4.763 4.740 0.003 0.000 0.262 136 N C -0.928 174.569 175.510 -0.022 0.000 1.029 136 N CA -0.107 52.932 53.050 -0.019 0.000 0.882 136 N CB 0.497 38.975 38.487 -0.014 0.000 1.204 136 N HN -0.111 nan 8.380 nan 0.000 0.519 137 Q N 2.280 122.070 119.800 -0.018 0.000 2.453 137 Q HA -0.185 4.157 4.340 0.003 0.000 0.294 137 Q C 0.743 176.726 176.000 -0.028 0.000 1.295 137 Q CA 1.296 57.086 55.803 -0.022 0.000 0.853 137 Q CB -2.000 26.721 28.738 -0.027 0.000 1.193 137 Q HN 1.136 nan 8.270 nan 0.000 0.461 138 G N -1.397 107.389 108.800 -0.023 0.000 2.187 138 G HA2 -0.146 3.816 3.960 0.003 0.000 0.261 138 G HA3 -0.146 3.816 3.960 0.003 0.000 0.261 138 G C 0.875 175.760 174.900 -0.025 0.000 1.000 138 G CA 1.110 46.197 45.100 -0.021 0.000 0.718 138 G HN 1.730 nan 8.290 nan 0.000 0.519 139 G N -1.066 107.713 108.800 -0.034 0.000 2.160 139 G HA2 -0.305 3.657 3.960 0.003 0.000 0.251 139 G HA3 -0.305 3.657 3.960 0.003 0.000 0.251 139 G C 0.833 175.712 174.900 -0.035 0.000 1.008 139 G CA 1.363 46.441 45.100 -0.038 0.000 0.724 139 G HN 0.955 nan 8.290 nan 0.000 0.514 140 K N -0.312 120.052 120.400 -0.059 0.000 2.393 140 K HA 0.158 4.480 4.320 0.003 0.000 0.193 140 K C 2.139 178.630 176.600 -0.182 0.000 1.026 140 K CA 1.151 57.386 56.287 -0.086 0.000 1.064 140 K CB 0.296 32.754 32.500 -0.071 0.000 0.833 140 K HN 0.610 nan 8.250 nan 0.000 0.521 141 T N -1.725 112.693 114.554 -0.226 0.000 2.709 141 T HA 0.301 4.653 4.350 0.003 0.000 0.174 141 T C 0.185 174.445 174.700 -0.735 0.000 0.774 141 T CA -0.275 61.516 62.100 -0.516 0.000 1.309 141 T CB -0.019 68.673 68.868 -0.294 0.000 2.586 141 T HN -0.139 nan 8.240 nan 0.000 0.401 142 F N -0.862 119.123 119.950 0.059 0.000 2.679 142 F HA 0.651 5.180 4.527 0.003 0.000 0.341 142 F C 1.108 176.919 175.800 0.019 0.000 1.095 142 F CA -1.614 56.448 58.000 0.103 0.000 1.004 142 F CB 0.794 39.805 39.000 0.018 0.000 1.388 142 F HN 0.177 nan 8.300 nan 0.000 0.505 143 I N 0.563 121.249 120.570 0.192 0.000 2.286 143 I HA -0.024 4.148 4.170 0.003 0.000 0.248 143 I C 0.049 176.160 176.117 -0.009 0.000 1.115 143 I CA 1.512 62.788 61.300 -0.040 0.000 1.392 143 I CB -0.025 37.917 38.000 -0.097 0.000 1.065 143 I HN 0.093 nan 8.210 nan 0.000 0.418 144 V N 0.842 120.774 119.914 0.030 0.000 2.623 144 V HA 0.696 4.818 4.120 0.003 0.000 0.304 144 V C 0.270 176.399 176.094 0.059 0.000 1.054 144 V CA -0.386 61.923 62.300 0.016 0.000 0.882 144 V CB 0.602 32.411 31.823 -0.023 0.000 1.002 144 V HN 0.613 nan 8.190 nan 0.000 0.424 145 G N 5.014 113.850 108.800 0.060 0.000 2.692 145 G HA2 -0.203 3.759 3.960 0.003 0.000 0.248 145 G HA3 -0.203 3.759 3.960 0.003 0.000 0.248 145 G C 0.000 174.997 174.900 0.161 0.000 1.340 145 G CA 0.492 45.640 45.100 0.080 0.000 0.896 145 G HN 1.209 nan 8.290 nan 0.000 0.570 146 D N -0.773 119.730 120.400 0.172 0.000 2.402 146 D HA 0.314 4.956 4.640 0.003 0.000 0.216 146 D C 0.697 177.243 176.300 0.410 0.000 1.128 146 D CA 0.239 54.402 54.000 0.272 0.000 0.833 146 D CB 0.410 41.293 40.800 0.138 0.000 0.971 146 D HN 0.419 nan 8.370 nan 0.000 0.503 147 Q N 0.299 120.222 119.800 0.206 0.000 2.297 147 Q HA 0.356 4.697 4.340 0.003 0.000 0.268 147 Q C -0.400 175.221 176.000 -0.632 0.000 1.045 147 Q CA -0.792 54.952 55.803 -0.099 0.000 0.861 147 Q CB 2.648 31.348 28.738 -0.063 0.000 1.344 147 Q HN 0.255 nan 8.270 nan 0.000 0.452 148 I N 2.275 122.221 120.570 -1.041 0.000 2.213 148 I HA 0.020 4.192 4.170 0.003 0.000 0.295 148 I C 0.242 176.049 176.117 -0.518 0.000 1.172 148 I CA 0.022 60.585 61.300 -1.228 0.000 1.443 148 I CB -0.220 37.065 38.000 -1.190 0.000 1.491 148 I HN 0.559 nan 8.210 nan 0.000 0.652 149 S N 4.274 119.745 115.700 -0.382 0.000 2.580 149 S HA -0.033 4.439 4.470 0.003 0.000 0.266 149 S C 1.172 175.620 174.600 -0.254 0.000 1.354 149 S CA -0.264 57.782 58.200 -0.257 0.000 1.008 149 S CB 0.455 63.464 63.200 -0.317 0.000 0.898 149 S HN 0.596 nan 8.310 nan 0.000 0.555 150 F N -0.169 119.710 119.950 -0.118 0.000 2.269 150 F HA 0.132 4.660 4.527 0.003 0.000 0.301 150 F C 2.170 177.951 175.800 -0.033 0.000 1.082 150 F CA 0.462 58.456 58.000 -0.011 0.000 1.360 150 F CB -1.145 37.758 39.000 -0.162 0.000 1.041 150 F HN 0.607 nan 8.300 nan 0.000 0.512 151 A N 1.216 123.492 122.820 -0.907 0.000 2.019 151 A HA -0.172 4.150 4.320 0.003 0.000 0.219 151 A C 2.127 179.560 177.584 -0.251 0.000 1.164 151 A CA 1.550 53.250 52.037 -0.562 0.000 0.644 151 A CB -0.931 17.677 19.000 -0.653 0.000 0.805 151 A HN 0.562 nan 8.150 nan 0.000 0.449 152 N N -0.914 117.626 118.700 -0.266 0.000 2.120 152 N HA -0.188 4.554 4.740 0.003 0.000 0.188 152 N C 1.528 176.919 175.510 -0.198 0.000 1.024 152 N CA 1.798 54.737 53.050 -0.184 0.000 0.852 152 N CB -0.442 37.858 38.487 -0.311 0.000 1.003 152 N HN 0.647 nan 8.380 nan 0.000 0.424 153 Y N 1.378 121.634 120.300 -0.074 0.000 2.181 153 Y HA -0.096 4.455 4.550 0.003 0.000 0.288 153 Y C 2.403 178.273 175.900 -0.051 0.000 1.146 153 Y CA 0.882 58.941 58.100 -0.067 0.000 1.164 153 Y CB -0.593 37.813 38.460 -0.090 0.000 0.982 153 Y HN 0.084 nan 8.280 nan 0.000 0.515 154 N N 0.442 119.196 118.700 0.089 0.000 2.142 154 N HA -0.143 4.599 4.740 0.003 0.000 0.186 154 N C 1.820 177.300 175.510 -0.051 0.000 1.023 154 N CA 0.925 53.990 53.050 0.025 0.000 0.852 154 N CB -0.460 38.045 38.487 0.030 0.000 0.998 154 N HN 0.308 nan 8.380 nan 0.000 0.424 155 L N 0.447 121.606 121.223 -0.107 0.000 2.017 155 L HA -0.022 4.320 4.340 0.003 0.000 0.208 155 L C 2.111 178.928 176.870 -0.089 0.000 1.073 155 L CA 1.331 56.042 54.840 -0.214 0.000 0.745 155 L CB -1.112 40.790 42.059 -0.262 0.000 0.894 155 L HN 0.235 nan 8.230 nan 0.000 0.432 156 L N -0.041 121.190 121.223 0.012 0.000 2.012 156 L HA -0.255 4.087 4.340 0.003 0.000 0.210 156 L C 2.167 179.052 176.870 0.025 0.000 1.073 156 L CA 2.400 57.255 54.840 0.025 0.000 0.748 156 L CB -1.062 40.973 42.059 -0.040 0.000 0.891 156 L HN 0.548 nan 8.230 nan 0.000 0.431 157 D N -1.241 119.179 120.400 0.034 0.000 2.117 157 D HA -0.233 4.409 4.640 0.003 0.000 0.197 157 D C 2.153 178.462 176.300 0.014 0.000 0.987 157 D CA 1.271 55.303 54.000 0.053 0.000 0.829 157 D CB -0.130 40.711 40.800 0.068 0.000 0.961 157 D HN 0.312 nan 8.370 nan 0.000 0.460 158 L N 0.082 121.289 121.223 -0.027 0.000 2.046 158 L HA -0.077 4.265 4.340 0.003 0.000 0.208 158 L C 2.090 179.000 176.870 0.068 0.000 1.077 158 L CA 1.442 56.270 54.840 -0.021 0.000 0.747 158 L CB -0.374 41.608 42.059 -0.128 0.000 0.896 158 L HN 0.191 nan 8.230 nan 0.000 0.432 159 L N -1.543 119.679 121.223 -0.001 0.000 2.027 159 L HA -0.226 4.116 4.340 0.003 0.000 0.206 159 L C 2.493 179.423 176.870 0.101 0.000 1.074 159 L CA 1.262 56.126 54.840 0.041 0.000 0.745 159 L CB -0.653 41.423 42.059 0.028 0.000 0.898 159 L HN 0.265 nan 8.230 nan 0.000 0.433 160 L N 0.306 121.576 121.223 0.077 0.000 2.012 160 L HA -0.247 4.095 4.340 0.003 0.000 0.210 160 L C 2.584 179.501 176.870 0.079 0.000 1.073 160 L CA 1.704 56.596 54.840 0.086 0.000 0.748 160 L CB -0.631 41.488 42.059 0.100 0.000 0.891 160 L HN 0.379 nan 8.230 nan 0.000 0.431 161 I N -3.490 117.097 120.570 0.029 0.000 2.676 161 I HA -0.212 3.960 4.170 0.003 0.000 0.259 161 I C 2.082 178.152 176.117 -0.079 0.000 1.194 161 I CA 1.359 62.624 61.300 -0.059 0.000 1.473 161 I CB -0.542 37.306 38.000 -0.254 0.000 1.096 161 I HN 0.196 nan 8.210 nan 0.000 0.443 162 H N 1.228 120.301 119.070 0.005 0.000 2.502 162 H HA 0.063 4.621 4.556 0.003 0.000 0.283 162 H C 1.999 177.399 175.328 0.120 0.000 1.015 162 H CA 1.178 57.289 56.048 0.104 0.000 1.298 162 H CB 0.116 29.942 29.762 0.106 0.000 1.411 162 H HN 0.452 nan 8.280 nan 0.000 0.556 163 E N -0.115 120.194 120.200 0.181 0.000 2.106 163 E HA -0.121 4.231 4.350 0.003 0.000 0.192 163 E C 1.983 178.649 176.600 0.111 0.000 0.984 163 E CA 1.117 57.600 56.400 0.139 0.000 0.806 163 E CB 0.161 29.928 29.700 0.112 0.000 0.750 163 E HN 0.230 nan 8.360 nan 0.000 0.458 164 V N 1.180 121.151 119.914 0.094 0.000 2.379 164 V HA -0.212 3.910 4.120 0.003 0.000 0.245 164 V C 2.241 178.390 176.094 0.092 0.000 1.044 164 V CA 1.191 63.538 62.300 0.080 0.000 1.036 164 V CB -0.282 31.579 31.823 0.064 0.000 0.664 164 V HN 0.228 nan 8.190 nan 0.000 0.453 165 L N 0.428 121.716 121.223 0.108 0.000 2.093 165 L HA 0.171 4.512 4.340 0.003 0.000 0.208 165 L C 1.178 178.119 176.870 0.118 0.000 1.085 165 L CA 2.067 56.978 54.840 0.119 0.000 0.755 165 L CB -0.297 41.830 42.059 0.113 0.000 0.904 165 L HN 0.242 nan 8.230 nan 0.000 0.435 166 A N -0.553 122.352 122.820 0.142 0.000 2.984 166 A HA 0.587 4.909 4.320 0.003 0.000 0.320 166 A C -2.581 175.079 177.584 0.127 0.000 1.142 166 A CA -1.057 51.063 52.037 0.138 0.000 0.772 166 A CB -0.154 18.955 19.000 0.182 0.000 1.195 166 A HN 0.062 nan 8.150 nan 0.000 0.459 167 P HA 0.245 nan 4.420 nan 0.000 0.261 167 P C 1.227 178.577 177.300 0.082 0.000 1.173 167 P CA 2.389 65.540 63.100 0.085 0.000 0.760 167 P CB 0.704 32.443 31.700 0.065 0.000 0.783 168 G N 2.448 111.299 108.800 0.085 0.000 2.175 168 G HA2 -0.349 3.613 3.960 0.003 0.000 0.244 168 G HA3 -0.349 3.613 3.960 0.003 0.000 0.244 168 G C 1.097 176.055 174.900 0.096 0.000 0.982 168 G CA 0.124 45.269 45.100 0.075 0.000 0.641 168 G HN 0.708 nan 8.290 nan 0.000 0.527 169 C N -0.320 119.062 119.300 0.136 0.000 2.430 169 C HA 0.484 4.946 4.460 0.003 0.000 0.288 169 C C 2.245 177.388 174.990 0.255 0.000 1.448 169 C CA 1.041 60.170 59.018 0.184 0.000 1.784 169 C CB -1.129 26.743 27.740 0.219 0.000 1.776 169 C HN 0.457 nan 8.230 nan 0.000 0.547 170 L N 0.386 121.741 121.223 0.219 0.000 2.693 170 L HA 0.169 4.511 4.340 0.003 0.000 0.235 170 L C 1.710 178.688 176.870 0.180 0.000 1.127 170 L CA 0.139 55.154 54.840 0.292 0.000 0.914 170 L CB -0.439 41.747 42.059 0.212 0.000 1.193 170 L HN 0.165 nan 8.230 nan 0.000 0.502 171 D N 1.732 122.178 120.400 0.076 0.000 2.149 171 D HA -0.180 4.462 4.640 0.003 0.000 0.198 171 D C 2.088 178.339 176.300 -0.081 0.000 0.990 171 D CA 1.599 55.604 54.000 0.008 0.000 0.839 171 D CB 0.205 41.002 40.800 -0.005 0.000 0.948 171 D HN 0.316 nan 8.370 nan 0.000 0.460 172 A N -0.304 122.371 122.820 -0.242 0.000 2.235 172 A HA 0.021 4.343 4.320 0.003 0.000 0.208 172 A C 0.158 177.371 177.584 -0.617 0.000 1.172 172 A CA 0.124 51.873 52.037 -0.479 0.000 0.786 172 A CB -0.335 18.253 19.000 -0.686 0.000 0.804 172 A HN 0.043 nan 8.150 nan 0.000 0.479 173 F N 0.164 120.123 119.950 0.015 0.000 2.451 173 F HA 0.321 4.850 4.527 0.003 0.000 0.367 173 F C -1.539 174.270 175.800 0.016 0.000 1.100 173 F CA -2.594 55.413 58.000 0.012 0.000 1.171 173 F CB 1.309 40.320 39.000 0.017 0.000 1.405 173 F HN 0.007 nan 8.300 nan 0.000 0.482 174 P HA -0.210 nan 4.420 nan 0.000 0.215 174 P C 1.725 179.082 177.300 0.096 0.000 1.157 174 P CA 1.311 64.463 63.100 0.087 0.000 0.868 174 P CB 0.642 32.370 31.700 0.047 0.000 0.788 175 L N -0.931 120.349 121.223 0.095 0.000 2.046 175 L HA -0.095 4.247 4.340 0.003 0.000 0.208 175 L C 2.881 179.803 176.870 0.086 0.000 1.077 175 L CA 1.551 56.430 54.840 0.066 0.000 0.747 175 L CB -1.724 40.350 42.059 0.026 0.000 0.896 175 L HN -0.109 nan 8.230 nan 0.000 0.432 176 L N -1.748 119.533 121.223 0.095 0.000 2.093 176 L HA -0.185 4.157 4.340 0.003 0.000 0.208 176 L C 2.492 179.466 176.870 0.174 0.000 1.085 176 L CA 0.967 55.868 54.840 0.101 0.000 0.755 176 L CB -0.509 41.580 42.059 0.051 0.000 0.904 176 L HN 0.212 nan 8.230 nan 0.000 0.435 177 S N 0.053 115.845 115.700 0.155 0.000 2.356 177 S HA -0.169 4.303 4.470 0.003 0.000 0.223 177 S C 2.160 176.820 174.600 0.101 0.000 1.032 177 S CA 1.302 59.576 58.200 0.124 0.000 1.005 177 S CB -0.273 62.989 63.200 0.104 0.000 0.867 177 S HN 0.504 nan 8.310 nan 0.000 0.449 178 A N 0.310 123.188 122.820 0.096 0.000 1.929 178 A HA -0.045 4.277 4.320 0.003 0.000 0.216 178 A C 1.925 179.556 177.584 0.079 0.000 1.176 178 A CA 1.258 53.335 52.037 0.067 0.000 0.628 178 A CB -0.855 18.175 19.000 0.050 0.000 0.816 178 A HN 0.578 nan 8.150 nan 0.000 0.444 179 Y N 0.678 120.964 120.300 -0.023 0.000 2.128 179 Y HA -0.199 4.353 4.550 0.003 0.000 0.284 179 Y C 2.252 178.134 175.900 -0.030 0.000 1.154 179 Y CA 2.108 60.183 58.100 -0.042 0.000 1.149 179 Y CB -0.346 38.090 38.460 -0.040 0.000 0.976 179 Y HN 0.060 nan 8.280 nan 0.000 0.505 180 V N 0.159 120.097 119.914 0.040 0.000 2.427 180 V HA -0.227 3.895 4.120 0.003 0.000 0.248 180 V C 2.579 178.626 176.094 -0.078 0.000 1.051 180 V CA 1.828 64.093 62.300 -0.058 0.000 1.048 180 V CB -1.479 30.374 31.823 0.051 0.000 0.666 180 V HN 0.640 nan 8.190 nan 0.000 0.456 181 G N -0.449 108.332 108.800 -0.031 0.000 2.421 181 G HA2 -0.275 3.687 3.960 0.003 0.000 0.216 181 G HA3 -0.275 3.687 3.960 0.003 0.000 0.216 181 G C 1.718 176.582 174.900 -0.060 0.000 1.171 181 G CA 0.916 45.998 45.100 -0.030 0.000 0.775 181 G HN 0.411 nan 8.290 nan 0.000 0.543 182 R N -0.106 120.342 120.500 -0.086 0.000 2.070 182 R HA 0.074 4.416 4.340 0.003 0.000 0.232 182 R C 2.646 178.873 176.300 -0.122 0.000 1.138 182 R CA 1.129 57.169 56.100 -0.100 0.000 0.936 182 R CB -0.445 29.782 30.300 -0.122 0.000 0.839 182 R HN 0.356 nan 8.270 nan 0.000 0.429 183 L N 0.299 121.392 121.223 -0.216 0.000 2.079 183 L HA -0.160 4.182 4.340 0.003 0.000 0.210 183 L C 2.361 179.164 176.870 -0.111 0.000 1.081 183 L CA 1.346 56.065 54.840 -0.202 0.000 0.752 183 L CB -0.336 41.481 42.059 -0.404 0.000 0.896 183 L HN 0.248 nan 8.230 nan 0.000 0.433 184 S N -0.447 115.191 115.700 -0.104 0.000 2.507 184 S HA -0.023 4.449 4.470 0.003 0.000 0.235 184 S C 1.890 176.472 174.600 -0.031 0.000 0.988 184 S CA 0.882 59.049 58.200 -0.055 0.000 0.944 184 S CB 0.005 63.177 63.200 -0.047 0.000 0.762 184 S HN 0.485 nan 8.310 nan 0.000 0.526 185 A N 1.172 123.973 122.820 -0.033 0.000 2.147 185 A HA 0.196 4.518 4.320 0.003 0.000 0.211 185 A C 0.878 178.462 177.584 -0.001 0.000 1.160 185 A CA -0.186 51.842 52.037 -0.015 0.000 0.781 185 A CB -0.048 18.940 19.000 -0.019 0.000 0.842 185 A HN 0.346 nan 8.150 nan 0.000 0.475 186 R N 0.665 121.166 120.500 0.003 0.000 2.485 186 R HA 0.044 4.385 4.340 0.003 0.000 0.304 186 R C -1.795 174.525 176.300 0.034 0.000 0.934 186 R CA -0.750 55.365 56.100 0.026 0.000 1.102 186 R CB -0.074 30.250 30.300 0.042 0.000 0.906 186 R HN 0.187 nan 8.270 nan 0.000 0.407 187 P HA -0.298 nan 4.420 nan 0.000 0.216 187 P C 0.517 177.848 177.300 0.052 0.000 1.167 187 P CA 1.642 64.765 63.100 0.037 0.000 0.933 187 P CB 0.177 31.898 31.700 0.035 0.000 0.793 188 K N -0.992 119.444 120.400 0.060 0.000 2.097 188 K HA -0.096 4.226 4.320 0.003 0.000 0.206 188 K C 2.227 178.892 176.600 0.110 0.000 1.049 188 K CA 1.027 57.361 56.287 0.077 0.000 0.933 188 K CB -0.786 31.752 32.500 0.063 0.000 0.717 188 K HN 0.155 nan 8.250 nan 0.000 0.442 189 L N 1.419 122.700 121.223 0.097 0.000 2.056 189 L HA -0.188 4.154 4.340 0.003 0.000 0.207 189 L C 2.634 179.566 176.870 0.103 0.000 1.078 189 L CA 1.302 56.218 54.840 0.125 0.000 0.749 189 L CB -0.203 41.916 42.059 0.100 0.000 0.901 189 L HN 0.175 nan 8.230 nan 0.000 0.433 190 K N -0.051 120.381 120.400 0.054 0.000 2.032 190 K HA -0.232 4.090 4.320 0.003 0.000 0.209 190 K C 1.979 178.593 176.600 0.024 0.000 1.048 190 K CA 1.586 57.885 56.287 0.020 0.000 0.927 190 K CB -0.131 32.379 32.500 0.016 0.000 0.712 190 K HN 0.355 nan 8.250 nan 0.000 0.441 191 A N 0.742 123.597 122.820 0.059 0.000 1.902 191 A HA -0.171 4.151 4.320 0.003 0.000 0.217 191 A C 2.018 179.655 177.584 0.087 0.000 1.181 191 A CA 1.465 53.542 52.037 0.065 0.000 0.623 191 A CB -0.848 18.201 19.000 0.081 0.000 0.818 191 A HN 0.545 nan 8.150 nan 0.000 0.443 192 F N 0.649 120.593 119.950 -0.010 0.000 2.102 192 F HA -0.119 4.410 4.527 0.003 0.000 0.298 192 F C 1.859 177.606 175.800 -0.089 0.000 1.105 192 F CA 1.679 59.677 58.000 -0.004 0.000 1.239 192 F CB -0.421 38.590 39.000 0.020 0.000 0.991 192 F HN 0.127 nan 8.300 nan 0.000 0.474 193 L N -0.085 120.950 121.223 -0.314 0.000 2.191 193 L HA -0.171 4.171 4.340 0.003 0.000 0.212 193 L C 2.446 179.131 176.870 -0.309 0.000 1.103 193 L CA 1.079 55.539 54.840 -0.633 0.000 0.769 193 L CB -0.934 40.894 42.059 -0.385 0.000 0.908 193 L HN 0.298 nan 8.230 nan 0.000 0.438 194 A N -0.831 121.901 122.820 -0.147 0.000 2.238 194 A HA 0.075 4.397 4.320 0.003 0.000 0.210 194 A C 1.292 178.855 177.584 -0.036 0.000 1.179 194 A CA 0.332 52.339 52.037 -0.050 0.000 0.827 194 A CB -0.194 18.793 19.000 -0.021 0.000 0.856 194 A HN 0.402 nan 8.150 nan 0.000 0.488 195 S N -0.527 115.125 115.700 -0.081 0.000 2.603 195 S HA 0.370 4.842 4.470 0.003 0.000 0.268 195 S C -1.821 172.764 174.600 -0.024 0.000 1.317 195 S CA -0.890 57.283 58.200 -0.045 0.000 1.012 195 S CB 0.937 64.112 63.200 -0.041 0.000 0.926 195 S HN 0.020 nan 8.310 nan 0.000 0.539 196 P HA -0.125 nan 4.420 nan 0.000 0.217 196 P C 1.380 178.681 177.300 0.002 0.000 1.150 196 P CA 1.407 64.507 63.100 -0.000 0.000 0.832 196 P CB -0.104 31.597 31.700 0.002 0.000 0.787 197 E N -1.880 118.329 120.200 0.015 0.000 2.338 197 E HA -0.217 4.134 4.350 0.003 0.000 0.197 197 E C 1.562 178.194 176.600 0.053 0.000 1.007 197 E CA 0.798 57.230 56.400 0.053 0.000 0.849 197 E CB -0.698 29.066 29.700 0.106 0.000 0.774 197 E HN 0.308 nan 8.360 nan 0.000 0.506 198 Y N 0.851 121.036 120.300 -0.192 0.000 2.351 198 Y HA 0.059 4.611 4.550 0.003 0.000 0.291 198 Y C 2.199 178.024 175.900 -0.125 0.000 1.153 198 Y CA 0.712 58.665 58.100 -0.245 0.000 1.193 198 Y CB -0.092 38.002 38.460 -0.611 0.000 1.187 198 Y HN -0.130 nan 8.280 nan 0.000 0.524 199 V N 1.597 121.519 119.914 0.013 0.000 2.332 199 V HA -0.303 3.819 4.120 0.003 0.000 0.248 199 V C 1.099 177.141 176.094 -0.087 0.000 1.055 199 V CA 2.202 64.488 62.300 -0.024 0.000 1.038 199 V CB -0.659 31.189 31.823 0.041 0.000 0.651 199 V HN 0.460 nan 8.190 nan 0.000 0.450 200 N N 0.044 118.707 118.700 -0.061 0.000 2.362 200 N HA 0.160 4.902 4.740 0.003 0.000 0.204 200 N C -0.232 175.242 175.510 -0.059 0.000 1.166 200 N CA 0.127 53.148 53.050 -0.049 0.000 0.831 200 N CB 0.344 38.817 38.487 -0.022 0.000 1.008 200 N HN 0.288 nan 8.380 nan 0.000 0.472 201 L N 2.115 123.275 121.223 -0.105 0.000 2.307 201 L HA 0.480 4.822 4.340 0.003 0.000 0.284 201 L C -2.144 174.654 176.870 -0.120 0.000 1.023 201 L CA -2.221 52.565 54.840 -0.089 0.000 0.810 201 L CB 1.649 43.659 42.059 -0.081 0.000 1.231 201 L HN -0.060 nan 8.230 nan 0.000 0.423 202 P HA 0.183 nan 4.420 nan 0.000 0.274 202 P C 0.983 178.246 177.300 -0.061 0.000 1.231 202 P CA -0.176 62.880 63.100 -0.073 0.000 0.790 202 P CB 1.198 32.864 31.700 -0.056 0.000 0.951 203 I N 0.059 120.595 120.570 -0.056 0.000 2.202 203 I HA -0.138 4.034 4.170 0.003 0.000 0.242 203 I C 1.220 177.373 176.117 0.059 0.000 1.091 203 I CA 1.450 62.745 61.300 -0.009 0.000 1.368 203 I CB -0.339 37.669 38.000 0.012 0.000 1.058 203 I HN 0.392 nan 8.210 nan 0.000 0.410 204 N N -0.243 118.469 118.700 0.020 0.000 2.545 204 N HA 0.271 5.013 4.740 0.003 0.000 0.289 204 N C 0.527 176.046 175.510 0.015 0.000 1.279 204 N CA -0.119 52.960 53.050 0.049 0.000 0.824 204 N CB 1.295 39.708 38.487 -0.122 0.000 1.395 204 N HN -0.014 nan 8.380 nan 0.000 0.526 205 G N -0.411 108.455 108.800 0.111 0.000 3.042 205 G HA2 -0.103 3.859 3.960 0.003 0.000 0.212 205 G HA3 -0.103 3.859 3.960 0.003 0.000 0.212 205 G C 0.592 175.492 174.900 0.001 0.000 1.166 205 G CA 0.010 45.132 45.100 0.036 0.000 0.767 205 G HN 0.620 nan 8.290 nan 0.000 0.546 206 N N -0.724 117.932 118.700 -0.073 0.000 2.235 206 N HA 0.214 4.956 4.740 0.003 0.000 0.231 206 N C 1.357 176.756 175.510 -0.186 0.000 1.177 206 N CA 0.213 53.192 53.050 -0.119 0.000 0.874 206 N CB 0.196 38.591 38.487 -0.152 0.000 1.097 206 N HN 0.280 nan 8.380 nan 0.000 0.518 207 G N 0.217 108.910 108.800 -0.177 0.000 2.205 207 G HA2 -0.310 3.652 3.960 0.003 0.000 0.261 207 G HA3 -0.310 3.652 3.960 0.003 0.000 0.261 207 G C -0.231 174.518 174.900 -0.251 0.000 0.980 207 G CA 0.459 45.453 45.100 -0.177 0.000 0.632 207 G HN 0.500 nan 8.290 nan 0.000 0.533 208 K N 0.484 120.666 120.400 -0.363 0.000 2.118 208 K HA 0.681 5.003 4.320 0.003 0.000 0.254 208 K C 0.447 176.816 176.600 -0.385 0.000 0.961 208 K CA -0.250 55.723 56.287 -0.523 0.000 0.876 208 K CB 1.232 33.223 32.500 -0.848 0.000 1.077 208 K HN 0.666 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.610 119.800 -0.317 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 209 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481