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 2wjr_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALDVRGGYRS GSHAYETRLK VSEGWQNGWW ASMESNTWNT IXXXXXXXXX DATA SEQUENCE XNDVQVEVNY AIKLDDQWTV RPGMLTHFSS NGTRYGPYVK LSWDATKDLN DATA SEQUENCE FGIRYRYDWK AYRQQDLSGD MSRDNVHRWD GYVTYHINSD FTFAWQTTLY DATA SEQUENCE SKQNDYRYAN HKKWATENAF VLQYHMTPDI TPYIEYDYLD RQGVYNGRDN DATA SEQUENCE LSENSYRIGV SFKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.076 0.000 1.274 2 A CA 0.000 52.067 52.037 0.051 0.000 0.836 2 A CB 0.000 19.040 19.000 0.067 0.000 0.831 3 L N 1.646 122.960 121.223 0.151 0.000 2.333 3 L HA 0.793 5.153 4.340 0.033 0.000 0.280 3 L C -0.945 176.071 176.870 0.244 0.000 1.004 3 L CA -0.057 54.890 54.840 0.179 0.000 0.820 3 L CB 1.577 43.747 42.059 0.185 0.000 1.247 3 L HN 0.719 nan 8.230 nan 0.000 0.416 4 D N 3.870 124.388 120.400 0.196 0.000 2.505 4 D HA 0.505 5.165 4.640 0.033 0.000 0.249 4 D C -1.610 174.811 176.300 0.201 0.000 1.082 4 D CA -0.202 53.922 54.000 0.207 0.000 0.839 4 D CB 2.454 43.370 40.800 0.193 0.000 1.317 4 D HN 0.381 nan 8.370 nan 0.000 0.497 5 V N 4.302 124.335 119.914 0.197 0.000 2.531 5 V HA 0.556 4.696 4.120 0.033 0.000 0.301 5 V C -0.040 176.115 176.094 0.102 0.000 1.034 5 V CA -0.752 61.639 62.300 0.152 0.000 0.865 5 V CB 2.014 33.937 31.823 0.167 0.000 0.995 5 V HN 0.492 nan 8.190 nan 0.000 0.424 6 R N 2.326 122.887 120.500 0.102 0.000 2.604 6 R HA 0.699 5.059 4.340 0.033 0.000 0.281 6 R C -0.471 175.873 176.300 0.073 0.000 1.020 6 R CA -0.403 55.743 56.100 0.078 0.000 0.899 6 R CB 2.259 32.676 30.300 0.194 0.000 1.205 6 R HN 0.921 nan 8.270 nan 0.000 0.450 7 G N 0.789 109.617 108.800 0.047 0.000 2.452 7 G HA2 0.671 4.651 3.960 0.033 0.000 0.324 7 G HA3 0.671 4.651 3.960 0.033 0.000 0.324 7 G C -1.057 173.917 174.900 0.122 0.000 1.214 7 G CA -0.740 44.403 45.100 0.072 0.000 0.947 7 G HN 0.672 nan 8.290 nan 0.000 0.478 8 G N -0.721 108.179 108.800 0.168 0.000 2.667 8 G HA2 0.522 4.502 3.960 0.033 0.000 0.298 8 G HA3 0.522 4.502 3.960 0.033 0.000 0.298 8 G C -2.121 172.945 174.900 0.276 0.000 1.377 8 G CA -0.647 44.576 45.100 0.206 0.000 0.964 8 G HN 0.662 nan 8.290 nan 0.000 0.493 9 Y N 1.769 122.166 120.300 0.161 0.000 2.364 9 Y HA 0.672 5.238 4.550 0.028 0.000 0.340 9 Y C 0.058 175.990 175.900 0.053 0.000 0.975 9 Y CA -1.289 56.834 58.100 0.038 0.000 1.089 9 Y CB 1.395 39.898 38.460 0.071 0.000 1.192 9 Y HN 0.383 nan 8.280 nan 0.000 0.454 10 R N 4.516 124.483 120.500 -0.888 0.000 2.295 10 R HA 0.446 4.806 4.340 0.033 0.000 0.324 10 R C 0.678 176.394 176.300 -0.973 0.000 0.968 10 R CA 0.435 56.132 56.100 -0.672 0.000 0.837 10 R CB 1.634 31.736 30.300 -0.330 0.000 1.133 10 R HN 1.035 nan 8.270 nan 0.000 0.450 11 S N 2.322 117.725 115.700 -0.496 0.000 2.414 11 S HA -0.044 4.445 4.470 0.033 0.000 0.227 11 S C 1.704 176.265 174.600 -0.064 0.000 1.022 11 S CA 1.302 59.402 58.200 -0.167 0.000 0.958 11 S CB 0.032 63.363 63.200 0.218 0.000 0.797 11 S HN 0.691 nan 8.310 nan 0.000 0.493 12 G N 0.304 109.076 108.800 -0.046 0.000 2.408 12 G HA2 0.077 4.057 3.960 0.033 0.000 0.213 12 G HA3 0.077 4.057 3.960 0.033 0.000 0.213 12 G C 1.648 176.562 174.900 0.024 0.000 1.177 12 G CA 1.109 46.211 45.100 0.003 0.000 0.802 12 G HN 0.496 nan 8.290 nan 0.000 0.533 13 S N -0.122 115.613 115.700 0.058 0.000 2.515 13 S HA 0.017 4.507 4.470 0.033 0.000 0.231 13 S C 0.944 175.642 174.600 0.162 0.000 0.987 13 S CA 0.474 58.793 58.200 0.200 0.000 0.936 13 S CB -0.255 63.163 63.200 0.363 0.000 0.766 13 S HN 0.639 nan 8.310 nan 0.000 0.528 14 H N 0.553 119.506 119.070 -0.195 0.000 2.592 14 H HA -0.154 4.420 4.556 0.030 0.000 0.323 14 H C -0.313 174.923 175.328 -0.153 0.000 1.117 14 H CA 0.407 56.347 56.048 -0.181 0.000 1.120 14 H CB -1.543 28.058 29.762 -0.269 0.000 1.561 14 H HN 0.401 nan 8.280 nan 0.000 0.409 15 A N 1.727 124.255 122.820 -0.487 0.000 2.539 15 A HA 0.646 4.986 4.320 0.033 0.000 0.296 15 A C -1.408 175.738 177.584 -0.729 0.000 1.073 15 A CA -0.746 50.901 52.037 -0.651 0.000 0.700 15 A CB 1.194 19.642 19.000 -0.920 0.000 1.296 15 A HN 0.229 nan 8.150 nan 0.000 0.405 16 Y N 0.858 120.896 120.300 -0.438 0.000 2.360 16 Y HA 0.520 5.084 4.550 0.023 0.000 0.337 16 Y C 0.593 176.273 175.900 -0.366 0.000 1.039 16 Y CA -0.329 57.613 58.100 -0.263 0.000 1.109 16 Y CB 1.752 40.140 38.460 -0.119 0.000 1.201 16 Y HN 0.768 nan 8.280 nan 0.000 0.458 17 E N -0.076 120.110 120.200 -0.024 0.000 2.317 17 E HA 0.672 5.042 4.350 0.033 0.000 0.270 17 E C -1.346 175.312 176.600 0.096 0.000 0.885 17 E CA -1.185 55.233 56.400 0.030 0.000 0.760 17 E CB 2.204 31.959 29.700 0.092 0.000 1.227 17 E HN 0.495 nan 8.360 nan 0.000 0.434 18 T N 0.090 114.706 114.554 0.103 0.000 2.841 18 T HA 0.533 4.903 4.350 0.033 0.000 0.283 18 T C -0.511 174.256 174.700 0.112 0.000 1.000 18 T CA -1.013 61.144 62.100 0.094 0.000 0.977 18 T CB 1.679 70.584 68.868 0.062 0.000 0.979 18 T HN 0.573 nan 8.240 nan 0.000 0.446 19 R N 2.973 123.542 120.500 0.116 0.000 2.494 19 R HA 0.618 4.977 4.340 0.033 0.000 0.305 19 R C -1.393 174.976 176.300 0.115 0.000 0.959 19 R CA -1.002 55.172 56.100 0.123 0.000 0.864 19 R CB 1.098 31.484 30.300 0.143 0.000 1.159 19 R HN 0.568 nan 8.270 nan 0.000 0.446 20 L N 4.318 125.603 121.223 0.103 0.000 2.349 20 L HA 0.493 4.852 4.340 0.033 0.000 0.278 20 L C -0.765 176.162 176.870 0.096 0.000 0.996 20 L CA -0.486 54.413 54.840 0.098 0.000 0.825 20 L CB 1.679 43.783 42.059 0.076 0.000 1.243 20 L HN 0.699 nan 8.230 nan 0.000 0.412 21 K N 3.214 123.679 120.400 0.107 0.000 2.482 21 K HA 0.663 5.003 4.320 0.033 0.000 0.251 21 K C -1.334 175.315 176.600 0.081 0.000 0.936 21 K CA -0.548 55.798 56.287 0.098 0.000 0.791 21 K CB 2.506 35.080 32.500 0.123 0.000 1.213 21 K HN 0.350 nan 8.250 nan 0.000 0.428 22 V N 0.662 120.603 119.914 0.044 0.000 2.487 22 V HA 0.755 4.894 4.120 0.033 0.000 0.298 22 V C -0.697 175.362 176.094 -0.058 0.000 1.028 22 V CA -0.519 61.787 62.300 0.009 0.000 0.860 22 V CB 1.064 32.888 31.823 0.001 0.000 0.991 22 V HN 0.795 nan 8.190 nan 0.000 0.427 23 S N 2.467 118.113 115.700 -0.090 0.000 2.569 23 S HA 0.881 5.370 4.470 0.033 0.000 0.280 23 S C -0.932 173.485 174.600 -0.304 0.000 1.111 23 S CA -0.575 57.470 58.200 -0.258 0.000 0.887 23 S CB 2.378 65.508 63.200 -0.117 0.000 1.095 23 S HN 1.198 nan 8.310 nan 0.000 0.476 24 E N 0.361 120.211 120.200 -0.583 0.000 2.347 24 E HA 0.526 4.896 4.350 0.033 0.000 0.285 24 E C -0.637 175.564 176.600 -0.664 0.000 0.925 24 E CA -0.762 55.275 56.400 -0.605 0.000 0.779 24 E CB 1.458 30.660 29.700 -0.829 0.000 1.233 24 E HN 0.990 nan 8.360 nan 0.000 0.414 25 G N 3.581 112.249 108.800 -0.220 0.000 2.348 25 G HA2 0.348 4.327 3.960 0.033 0.000 0.312 25 G HA3 0.348 4.327 3.960 0.033 0.000 0.312 25 G C -0.858 173.977 174.900 -0.107 0.000 1.126 25 G CA -0.502 44.678 45.100 0.133 0.000 0.865 25 G HN 0.350 nan 8.290 nan 0.000 0.474 26 W N 0.695 122.110 121.300 0.191 0.000 2.436 26 W HA 0.227 4.906 4.660 0.032 0.000 0.347 26 W C 1.099 177.703 176.519 0.142 0.000 1.136 26 W CA -0.568 56.874 57.345 0.162 0.000 1.286 26 W CB 1.561 31.148 29.460 0.212 0.000 1.253 26 W HN 0.656 nan 8.180 nan 0.000 0.617 27 Q N 0.780 120.781 119.800 0.334 0.000 2.291 27 Q HA -0.195 4.164 4.340 0.033 0.000 0.205 27 Q C 1.654 177.782 176.000 0.213 0.000 0.970 27 Q CA 1.247 57.177 55.803 0.211 0.000 0.876 27 Q CB -0.012 28.823 28.738 0.161 0.000 0.935 27 Q HN 0.400 nan 8.270 nan 0.000 0.455 28 N N -0.596 118.284 118.700 0.300 0.000 2.521 28 N HA -0.021 4.739 4.740 0.033 0.000 0.188 28 N C 0.992 176.641 175.510 0.232 0.000 1.146 28 N CA 1.154 54.375 53.050 0.285 0.000 0.893 28 N CB 0.387 39.085 38.487 0.352 0.000 0.975 28 N HN 0.256 nan 8.380 nan 0.000 0.451 29 G N -1.428 107.455 108.800 0.140 0.000 2.259 29 G HA2 -0.237 3.742 3.960 0.033 0.000 0.217 29 G HA3 -0.237 3.742 3.960 0.033 0.000 0.217 29 G C -0.381 174.423 174.900 -0.159 0.000 1.001 29 G CA -0.270 44.694 45.100 -0.228 0.000 0.627 29 G HN 0.306 nan 8.290 nan 0.000 0.501 30 W N 0.003 121.475 121.300 0.287 0.000 2.181 30 W HA 0.550 5.230 4.660 0.032 0.000 0.335 30 W C 0.518 177.404 176.519 0.612 0.000 1.310 30 W CA 0.237 57.824 57.345 0.403 0.000 1.226 30 W CB 0.416 29.998 29.460 0.204 0.000 1.155 30 W HN 0.276 nan 8.180 nan 0.000 0.565 31 W N 3.043 124.716 121.300 0.621 0.000 3.022 31 W HA 0.674 5.353 4.660 0.032 0.000 0.335 31 W C -1.303 175.528 176.519 0.519 0.000 1.133 31 W CA -0.952 56.701 57.345 0.513 0.000 1.219 31 W CB 1.267 30.879 29.460 0.253 0.000 1.409 31 W HN 0.484 nan 8.180 nan 0.000 0.507 32 A N 3.110 125.772 122.820 -0.263 0.000 2.587 32 A HA 0.818 5.158 4.320 0.033 0.000 0.293 32 A C -1.512 175.564 177.584 -0.846 0.000 1.087 32 A CA -0.598 51.254 52.037 -0.309 0.000 0.692 32 A CB 1.980 21.065 19.000 0.142 0.000 1.291 32 A HN 0.597 nan 8.150 nan 0.000 0.407 33 S N -0.265 115.161 115.700 -0.458 0.000 2.536 33 S HA 0.730 5.220 4.470 0.033 0.000 0.271 33 S C -1.139 173.438 174.600 -0.038 0.000 1.134 33 S CA -0.271 57.751 58.200 -0.296 0.000 0.897 33 S CB 1.258 64.331 63.200 -0.211 0.000 1.094 33 S HN 1.173 nan 8.310 nan 0.000 0.473 34 M N 3.392 122.990 119.600 -0.003 0.000 2.395 34 M HA 0.657 5.157 4.480 0.033 0.000 0.307 34 M C -0.711 175.626 176.300 0.061 0.000 1.091 34 M CA -0.772 54.559 55.300 0.052 0.000 0.919 34 M CB 1.134 33.762 32.600 0.046 0.000 1.662 34 M HN 0.878 nan 8.290 nan 0.000 0.440 35 E N 0.141 120.390 120.200 0.081 0.000 2.408 35 E HA 0.829 5.198 4.350 0.033 0.000 0.275 35 E C -1.082 175.562 176.600 0.072 0.000 0.935 35 E CA -0.854 55.595 56.400 0.082 0.000 0.775 35 E CB 2.154 31.915 29.700 0.101 0.000 1.277 35 E HN 0.692 nan 8.360 nan 0.000 0.455 36 S N 2.047 117.788 115.700 0.069 0.000 2.503 36 S HA 0.546 5.036 4.470 0.033 0.000 0.301 36 S C -0.656 173.992 174.600 0.080 0.000 1.087 36 S CA -1.001 57.235 58.200 0.061 0.000 1.042 36 S CB 0.937 64.166 63.200 0.050 0.000 1.043 36 S HN 0.523 nan 8.310 nan 0.000 0.489 37 N N 2.054 120.804 118.700 0.084 0.000 2.354 37 N HA 0.462 5.222 4.740 0.033 0.000 0.287 37 N C -0.659 174.935 175.510 0.141 0.000 1.016 37 N CA -0.387 52.737 53.050 0.124 0.000 0.871 37 N CB 2.305 40.880 38.487 0.145 0.000 1.299 37 N HN 0.891 nan 8.380 nan 0.000 0.482 38 T N -1.545 113.104 114.554 0.159 0.000 2.945 38 T HA 0.504 4.874 4.350 0.033 0.000 0.286 38 T C -0.598 174.269 174.700 0.278 0.000 1.025 38 T CA -0.775 61.432 62.100 0.178 0.000 1.039 38 T CB 2.068 71.007 68.868 0.118 0.000 1.068 38 T HN 0.479 nan 8.240 nan 0.000 0.497 39 W N 2.658 123.997 121.300 0.064 0.000 2.756 39 W HA 0.400 5.075 4.660 0.025 0.000 0.333 39 W C -1.655 174.914 176.519 0.082 0.000 1.025 39 W CA -0.675 56.714 57.345 0.074 0.000 1.246 39 W CB 1.373 30.867 29.460 0.057 0.000 1.358 39 W HN 0.750 nan 8.180 nan 0.000 0.444 40 N N 4.316 122.911 118.700 -0.174 0.000 2.626 40 N HA 0.040 4.799 4.740 0.033 0.000 0.249 40 N C -0.291 175.124 175.510 -0.159 0.000 1.021 40 N CA -0.156 52.865 53.050 -0.050 0.000 0.886 40 N CB 2.151 40.661 38.487 0.038 0.000 1.149 40 N HN 0.175 nan 8.380 nan 0.000 0.517 41 T N 2.148 116.676 114.554 -0.044 0.000 2.918 41 T HA 0.374 4.743 4.350 0.033 0.000 0.302 41 T C 0.630 175.359 174.700 0.048 0.000 1.045 41 T CA -0.002 62.108 62.100 0.017 0.000 1.114 41 T CB 0.338 69.341 68.868 0.226 0.000 0.965 41 T HN 0.253 nan 8.240 nan 0.000 0.540 54 D N -1.557 118.843 120.400 -0.002 0.000 2.602 54 D HA 0.690 5.349 4.640 0.033 0.000 0.236 54 D C -1.450 174.806 176.300 -0.072 0.000 1.209 54 D CA -0.620 53.311 54.000 -0.115 0.000 0.831 54 D CB 1.440 42.073 40.800 -0.278 0.000 1.478 54 D HN 0.155 nan 8.370 nan 0.000 0.438 55 V N 0.520 120.387 119.914 -0.079 0.000 2.540 55 V HA 0.513 4.652 4.120 0.033 0.000 0.302 55 V C -0.729 175.394 176.094 0.047 0.000 1.035 55 V CA -0.608 61.713 62.300 0.035 0.000 0.873 55 V CB 1.513 33.391 31.823 0.091 0.000 0.992 55 V HN 0.559 nan 8.190 nan 0.000 0.428 56 Q N 2.941 122.781 119.800 0.066 0.000 2.337 56 Q HA 0.725 5.084 4.340 0.033 0.000 0.270 56 Q C -1.546 174.538 176.000 0.140 0.000 1.043 56 Q CA -0.736 55.107 55.803 0.065 0.000 0.794 56 Q CB 3.134 31.910 28.738 0.064 0.000 1.281 56 Q HN 0.532 nan 8.270 nan 0.000 0.446 57 V N 1.869 121.877 119.914 0.158 0.000 2.409 57 V HA 0.371 4.510 4.120 0.033 0.000 0.291 57 V C -0.581 175.622 176.094 0.182 0.000 1.020 57 V CA -0.593 61.814 62.300 0.179 0.000 0.848 57 V CB 1.717 33.688 31.823 0.246 0.000 0.990 57 V HN 0.735 nan 8.190 nan 0.000 0.430 58 E N 3.578 123.903 120.200 0.208 0.000 2.199 58 E HA 0.769 5.138 4.350 0.033 0.000 0.269 58 E C -1.808 174.987 176.600 0.326 0.000 0.899 58 E CA -0.486 56.105 56.400 0.318 0.000 0.772 58 E CB 2.221 32.197 29.700 0.460 0.000 1.155 58 E HN 0.475 nan 8.360 nan 0.000 0.408 59 V N 4.197 124.326 119.914 0.359 0.000 2.686 59 V HA 0.468 4.608 4.120 0.033 0.000 0.306 59 V C -0.810 175.531 176.094 0.412 0.000 1.065 59 V CA -0.934 61.609 62.300 0.404 0.000 0.894 59 V CB 1.715 33.722 31.823 0.307 0.000 1.004 59 V HN 0.869 nan 8.190 nan 0.000 0.424 60 N N 2.190 121.218 118.700 0.547 0.000 2.647 60 N HA 0.615 5.375 4.740 0.033 0.000 0.266 60 N C -1.606 174.077 175.510 0.289 0.000 1.373 60 N CA -0.889 52.364 53.050 0.339 0.000 0.807 60 N CB 1.852 40.520 38.487 0.302 0.000 1.513 60 N HN 0.578 nan 8.380 nan 0.000 0.505 61 Y N 0.126 120.343 120.300 -0.138 0.000 2.361 61 Y HA 0.714 5.284 4.550 0.032 0.000 0.337 61 Y C -1.116 174.658 175.900 -0.209 0.000 0.965 61 Y CA -1.094 56.741 58.100 -0.442 0.000 1.091 61 Y CB 1.639 39.512 38.460 -0.977 0.000 1.182 61 Y HN 0.910 nan 8.280 nan 0.000 0.450 62 A N 8.019 130.362 122.820 -0.795 0.000 2.310 62 A HA 0.486 4.826 4.320 0.033 0.000 0.300 62 A C -0.650 176.570 177.584 -0.607 0.000 1.269 62 A CA -0.446 51.294 52.037 -0.495 0.000 0.909 62 A CB -0.701 18.121 19.000 -0.297 0.000 1.144 62 A HN 0.762 nan 8.150 nan 0.000 0.540 63 I N 3.137 123.557 120.570 -0.249 0.000 2.301 63 I HA 0.116 4.306 4.170 0.033 0.000 0.292 63 I C 0.289 176.395 176.117 -0.018 0.000 1.046 63 I CA -0.077 61.185 61.300 -0.063 0.000 1.282 63 I CB 0.953 38.994 38.000 0.068 0.000 1.409 63 I HN 0.548 nan 8.210 nan 0.000 0.484 64 K N 6.634 127.028 120.400 -0.010 0.000 2.338 64 K HA 0.247 4.586 4.320 0.033 0.000 0.290 64 K C 0.720 177.363 176.600 0.072 0.000 1.069 64 K CA -0.198 56.111 56.287 0.036 0.000 0.941 64 K CB 1.138 33.655 32.500 0.029 0.000 1.023 64 K HN 0.635 nan 8.250 nan 0.000 0.477 65 L N 1.714 123.007 121.223 0.117 0.000 2.127 65 L HA -0.073 4.287 4.340 0.033 0.000 0.203 65 L C 0.856 177.796 176.870 0.115 0.000 1.080 65 L CA 0.998 55.901 54.840 0.106 0.000 0.768 65 L CB -0.283 41.844 42.059 0.113 0.000 0.924 65 L HN 0.777 nan 8.230 nan 0.000 0.444 66 D N -3.434 117.073 120.400 0.178 0.000 3.309 66 D HA 0.017 4.677 4.640 0.033 0.000 0.335 66 D C 0.078 176.474 176.300 0.160 0.000 1.393 66 D CA -0.524 53.572 54.000 0.160 0.000 0.963 66 D CB 0.036 40.946 40.800 0.183 0.000 1.431 66 D HN -0.284 nan 8.370 nan 0.000 0.583 67 D N -0.716 119.771 120.400 0.144 0.000 2.312 67 D HA -0.038 4.621 4.640 0.033 0.000 0.211 67 D C 1.189 177.551 176.300 0.104 0.000 0.964 67 D CA 1.025 55.089 54.000 0.105 0.000 0.877 67 D CB 0.509 41.359 40.800 0.084 0.000 0.924 67 D HN 0.368 nan 8.370 nan 0.000 0.515 68 Q N -1.400 118.502 119.800 0.171 0.000 2.391 68 Q HA 0.063 4.423 4.340 0.033 0.000 0.243 68 Q C -0.088 175.939 176.000 0.044 0.000 0.874 68 Q CA 0.049 55.916 55.803 0.106 0.000 0.950 68 Q CB 0.869 29.730 28.738 0.205 0.000 1.103 68 Q HN 0.140 nan 8.270 nan 0.000 0.544 69 W N 0.941 122.356 121.300 0.192 0.000 2.478 69 W HA 0.423 5.103 4.660 0.033 0.000 0.318 69 W C -0.565 175.998 176.519 0.073 0.000 1.062 69 W CA -0.270 57.164 57.345 0.148 0.000 1.210 69 W CB 1.822 31.322 29.460 0.066 0.000 1.325 69 W HN -0.301 nan 8.180 nan 0.000 0.496 70 T N 2.469 117.187 114.554 0.273 0.000 2.886 70 T HA 0.533 4.902 4.350 0.033 0.000 0.292 70 T C -1.057 173.733 174.700 0.150 0.000 1.012 70 T CA -0.681 61.505 62.100 0.142 0.000 0.982 70 T CB 1.636 70.524 68.868 0.032 0.000 1.018 70 T HN 0.036 nan 8.240 nan 0.000 0.451 71 V N 3.607 123.585 119.914 0.105 0.000 2.417 71 V HA 0.530 4.670 4.120 0.033 0.000 0.291 71 V C -0.057 176.072 176.094 0.059 0.000 1.024 71 V CA -0.862 61.500 62.300 0.102 0.000 0.861 71 V CB 1.557 33.438 31.823 0.098 0.000 0.985 71 V HN 0.713 nan 8.190 nan 0.000 0.436 72 R N 5.507 126.055 120.500 0.080 0.000 2.352 72 R HA 0.362 4.721 4.340 0.033 0.000 0.304 72 R C -2.746 173.637 176.300 0.138 0.000 1.104 72 R CA -1.669 54.480 56.100 0.082 0.000 0.991 72 R CB 1.794 32.139 30.300 0.075 0.000 1.140 72 R HN 0.473 nan 8.270 nan 0.000 0.540 73 P HA 0.155 nan 4.420 nan 0.000 0.271 73 P C -0.210 177.023 177.300 -0.111 0.000 1.216 73 P CA 0.076 63.182 63.100 0.010 0.000 0.771 73 P CB 1.651 33.360 31.700 0.014 0.000 0.864 74 G N 1.455 109.990 108.800 -0.443 0.000 2.600 74 G HA2 0.628 4.607 3.960 0.033 0.000 0.293 74 G HA3 0.628 4.607 3.960 0.033 0.000 0.293 74 G C -2.014 172.351 174.900 -0.893 0.000 1.408 74 G CA -0.693 43.947 45.100 -0.766 0.000 0.782 74 G HN 0.583 nan 8.290 nan 0.000 0.482 75 M N 0.329 119.616 119.600 -0.523 0.000 2.371 75 M HA 0.650 5.150 4.480 0.033 0.000 0.287 75 M C -2.129 174.245 176.300 0.123 0.000 1.149 75 M CA -0.901 54.295 55.300 -0.172 0.000 0.929 75 M CB 2.367 34.965 32.600 -0.004 0.000 1.683 75 M HN 0.579 nan 8.290 nan 0.000 0.470 76 L N 4.002 125.377 121.223 0.255 0.000 2.287 76 L HA 0.655 5.015 4.340 0.033 0.000 0.287 76 L C -1.124 175.818 176.870 0.121 0.000 1.022 76 L CA 0.445 55.433 54.840 0.246 0.000 0.814 76 L CB 1.786 44.008 42.059 0.272 0.000 1.217 76 L HN 0.728 nan 8.230 nan 0.000 0.420 77 T N 4.530 119.111 114.554 0.046 0.000 2.771 77 T HA 0.345 4.714 4.350 0.033 0.000 0.281 77 T C -0.997 173.487 174.700 -0.361 0.000 0.982 77 T CA -0.206 61.783 62.100 -0.185 0.000 0.978 77 T CB 0.391 69.145 68.868 -0.191 0.000 0.930 77 T HN 0.507 nan 8.240 nan 0.000 0.447 78 H N 3.395 122.114 119.070 -0.585 0.000 2.589 78 H HA 0.443 5.018 4.556 0.032 0.000 0.335 78 H C -1.683 173.294 175.328 -0.586 0.000 1.019 78 H CA -0.967 54.823 56.048 -0.429 0.000 1.213 78 H CB 0.481 30.108 29.762 -0.225 0.000 1.472 78 H HN 0.438 nan 8.280 nan 0.000 0.508 79 F N 3.143 122.925 119.950 -0.279 0.000 2.444 79 F HA 0.354 4.900 4.527 0.031 0.000 0.342 79 F C 0.555 176.201 175.800 -0.257 0.000 1.121 79 F CA -0.393 57.496 58.000 -0.186 0.000 0.997 79 F CB 1.874 40.792 39.000 -0.137 0.000 1.130 79 F HN 0.508 nan 8.300 nan 0.000 0.454 80 S N -0.218 115.494 115.700 0.020 0.000 2.794 80 S HA 0.392 4.881 4.470 0.033 0.000 0.299 80 S C 0.716 175.274 174.600 -0.070 0.000 1.179 80 S CA -0.061 58.123 58.200 -0.026 0.000 0.838 80 S CB 1.119 64.344 63.200 0.043 0.000 1.206 80 S HN 0.556 nan 8.310 nan 0.000 0.523 81 S N 0.860 116.509 115.700 -0.085 0.000 2.423 81 S HA -0.115 4.374 4.470 0.033 0.000 0.231 81 S C 1.177 175.657 174.600 -0.199 0.000 1.014 81 S CA 1.033 59.168 58.200 -0.109 0.000 0.965 81 S CB -0.920 62.233 63.200 -0.079 0.000 0.785 81 S HN 0.659 nan 8.310 nan 0.000 0.495 82 N N 2.120 120.639 118.700 -0.302 0.000 2.331 82 N HA 0.243 5.002 4.740 0.033 0.000 0.180 82 N C 1.155 176.074 175.510 -0.985 0.000 1.019 82 N CA 1.107 53.795 53.050 -0.603 0.000 0.881 82 N CB -0.140 37.950 38.487 -0.662 0.000 0.972 82 N HN 0.717 nan 8.380 nan 0.000 0.435 83 G N -1.086 107.322 108.800 -0.654 0.000 2.260 83 G HA2 -0.079 3.901 3.960 0.033 0.000 0.250 83 G HA3 -0.079 3.901 3.960 0.033 0.000 0.250 83 G C -1.365 173.470 174.900 -0.107 0.000 1.340 83 G CA -0.542 44.313 45.100 -0.408 0.000 1.056 83 G HN 0.068 nan 8.290 nan 0.000 0.471 84 T N 0.802 115.386 114.554 0.049 0.000 2.823 84 T HA 0.699 5.069 4.350 0.033 0.000 0.279 84 T C -0.006 174.586 174.700 -0.180 0.000 0.998 84 T CA -0.369 61.659 62.100 -0.121 0.000 0.994 84 T CB 1.712 70.456 68.868 -0.208 0.000 0.960 84 T HN 0.680 nan 8.240 nan 0.000 0.448 85 R N 2.176 122.465 120.500 -0.352 0.000 2.513 85 R HA 0.451 4.811 4.340 0.033 0.000 0.301 85 R C -1.695 174.376 176.300 -0.383 0.000 0.968 85 R CA -0.638 55.277 56.100 -0.307 0.000 0.872 85 R CB 0.947 31.109 30.300 -0.230 0.000 1.177 85 R HN 0.591 nan 8.270 nan 0.000 0.444 86 Y N 1.161 121.488 120.300 0.046 0.000 2.331 86 Y HA 0.452 5.022 4.550 0.034 0.000 0.338 86 Y C 0.864 176.779 175.900 0.026 0.000 0.992 86 Y CA -0.699 57.435 58.100 0.058 0.000 1.121 86 Y CB 2.448 40.993 38.460 0.142 0.000 1.184 86 Y HN 0.784 nan 8.280 nan 0.000 0.469 87 G N 5.111 114.010 108.800 0.164 0.000 4.519 87 G HA2 0.312 4.292 3.960 0.033 0.000 0.336 87 G HA3 0.312 4.292 3.960 0.033 0.000 0.336 87 G C -3.069 171.919 174.900 0.148 0.000 1.491 87 G CA -1.572 43.593 45.100 0.108 0.000 1.008 87 G HN 0.241 nan 8.290 nan 0.000 0.515 88 P HA 0.181 nan 4.420 nan 0.000 0.268 88 P C -0.998 176.367 177.300 0.108 0.000 1.205 88 P CA 0.191 63.321 63.100 0.050 0.000 0.771 88 P CB 0.659 32.397 31.700 0.064 0.000 0.858 89 Y N -0.654 119.669 120.300 0.039 0.000 2.670 89 Y HA 0.726 5.296 4.550 0.032 0.000 0.334 89 Y C -1.698 174.232 175.900 0.050 0.000 1.185 89 Y CA -1.477 56.624 58.100 0.002 0.000 1.053 89 Y CB 0.891 39.328 38.460 -0.038 0.000 1.298 89 Y HN 0.086 nan 8.280 nan 0.000 0.459 90 V N 1.967 122.106 119.914 0.374 0.000 2.577 90 V HA 0.460 4.599 4.120 0.033 0.000 0.303 90 V C -0.853 175.411 176.094 0.283 0.000 1.042 90 V CA -0.965 61.520 62.300 0.308 0.000 0.872 90 V CB 1.661 33.598 31.823 0.190 0.000 0.998 90 V HN 0.758 nan 8.190 nan 0.000 0.423 91 K N 3.784 124.344 120.400 0.266 0.000 2.244 91 K HA 0.727 5.066 4.320 0.033 0.000 0.260 91 K C -1.558 175.129 176.600 0.145 0.000 0.951 91 K CA -0.733 55.642 56.287 0.147 0.000 0.826 91 K CB 1.850 34.364 32.500 0.024 0.000 1.108 91 K HN 0.539 nan 8.250 nan 0.000 0.433 92 L N 2.797 124.126 121.223 0.176 0.000 2.307 92 L HA 0.472 4.832 4.340 0.033 0.000 0.284 92 L C -1.037 175.955 176.870 0.203 0.000 1.023 92 L CA 0.196 55.170 54.840 0.223 0.000 0.810 92 L CB 1.789 44.019 42.059 0.286 0.000 1.231 92 L HN 0.603 nan 8.230 nan 0.000 0.423 93 S N 4.477 120.284 115.700 0.178 0.000 2.521 93 S HA 0.645 5.135 4.470 0.033 0.000 0.295 93 S C -2.035 172.575 174.600 0.016 0.000 1.098 93 S CA -0.465 57.779 58.200 0.073 0.000 0.999 93 S CB 0.736 63.919 63.200 -0.029 0.000 1.034 93 S HN 0.607 nan 8.310 nan 0.000 0.483 94 W N 4.676 125.750 121.300 -0.377 0.000 2.499 94 W HA 0.460 5.140 4.660 0.032 0.000 0.320 94 W C -1.475 174.792 176.519 -0.419 0.000 1.010 94 W CA -1.261 55.606 57.345 -0.797 0.000 1.267 94 W CB 1.057 29.740 29.460 -1.296 0.000 1.316 94 W HN 0.527 nan 8.180 nan 0.000 0.431 95 D N 5.221 125.362 120.400 -0.432 0.000 2.470 95 D HA 0.201 4.861 4.640 0.033 0.000 0.226 95 D C 1.341 177.177 176.300 -0.774 0.000 1.196 95 D CA 0.356 54.069 54.000 -0.477 0.000 0.979 95 D CB 1.031 41.690 40.800 -0.235 0.000 1.059 95 D HN 0.536 nan 8.370 nan 0.000 0.515 96 A N 2.669 124.767 122.820 -1.204 0.000 1.908 96 A HA -0.091 4.249 4.320 0.033 0.000 0.218 96 A C 1.354 178.643 177.584 -0.492 0.000 1.181 96 A CA 1.564 52.829 52.037 -1.287 0.000 0.627 96 A CB -0.093 18.231 19.000 -1.126 0.000 0.818 96 A HN 0.531 nan 8.150 nan 0.000 0.445 97 T N -4.878 109.463 114.554 -0.355 0.000 2.812 97 T HA 0.431 4.800 4.350 0.033 0.000 0.294 97 T C 0.582 175.208 174.700 -0.123 0.000 1.159 97 T CA -0.051 61.951 62.100 -0.164 0.000 1.008 97 T CB 1.416 70.228 68.868 -0.093 0.000 1.289 97 T HN 0.346 nan 8.240 nan 0.000 0.514 98 K N 0.003 120.372 120.400 -0.052 0.000 2.281 98 K HA -0.107 4.233 4.320 0.033 0.000 0.203 98 K C 0.340 176.971 176.600 0.052 0.000 1.046 98 K CA 1.681 57.956 56.287 -0.019 0.000 0.938 98 K CB -0.246 32.245 32.500 -0.014 0.000 0.737 98 K HN 0.486 nan 8.250 nan 0.000 0.458 99 D N 0.220 120.662 120.400 0.070 0.000 2.398 99 D HA 0.123 4.782 4.640 0.033 0.000 0.210 99 D C -0.653 175.705 176.300 0.095 0.000 1.094 99 D CA 0.001 54.116 54.000 0.191 0.000 0.839 99 D CB 0.565 41.490 40.800 0.208 0.000 0.963 99 D HN 0.100 nan 8.370 nan 0.000 0.506 100 L N 1.324 122.487 121.223 -0.100 0.000 2.441 100 L HA 0.375 4.735 4.340 0.033 0.000 0.270 100 L C -1.268 175.273 176.870 -0.548 0.000 0.973 100 L CA -0.446 54.200 54.840 -0.322 0.000 0.842 100 L CB 1.743 43.587 42.059 -0.359 0.000 1.239 100 L HN -0.252 nan 8.230 nan 0.000 0.406 101 N N 4.297 122.637 118.700 -0.600 0.000 2.284 101 N HA 0.501 5.260 4.740 0.033 0.000 0.300 101 N C -1.762 173.362 175.510 -0.644 0.000 1.047 101 N CA -0.216 52.506 53.050 -0.547 0.000 0.821 101 N CB 1.424 39.724 38.487 -0.312 0.000 1.337 101 N HN 0.351 nan 8.380 nan 0.000 0.482 102 F N 0.343 120.209 119.950 -0.140 0.000 2.522 102 F HA 0.695 5.241 4.527 0.032 0.000 0.324 102 F C 0.968 176.789 175.800 0.035 0.000 1.077 102 F CA -0.516 57.480 58.000 -0.006 0.000 0.944 102 F CB 2.365 41.416 39.000 0.085 0.000 1.175 102 F HN 0.470 nan 8.300 nan 0.000 0.468 103 G N 1.578 110.563 108.800 0.308 0.000 2.706 103 G HA2 0.671 4.650 3.960 0.033 0.000 0.297 103 G HA3 0.671 4.650 3.960 0.033 0.000 0.297 103 G C -2.395 172.726 174.900 0.369 0.000 1.403 103 G CA -0.637 44.614 45.100 0.253 0.000 0.954 103 G HN 0.593 nan 8.290 nan 0.000 0.500 104 I N 0.205 120.969 120.570 0.323 0.000 2.656 104 I HA 0.791 4.981 4.170 0.033 0.000 0.292 104 I C -0.628 175.684 176.117 0.325 0.000 1.144 104 I CA -0.921 60.581 61.300 0.337 0.000 1.038 104 I CB 2.156 40.340 38.000 0.307 0.000 1.244 104 I HN 0.566 nan 8.210 nan 0.000 0.420 105 R N 5.261 125.955 120.500 0.324 0.000 2.621 105 R HA 0.426 4.785 4.340 0.033 0.000 0.284 105 R C -2.228 174.084 176.300 0.020 0.000 0.998 105 R CA -0.700 55.497 56.100 0.162 0.000 0.895 105 R CB 1.635 31.966 30.300 0.052 0.000 1.195 105 R HN 0.664 nan 8.270 nan 0.000 0.450 106 Y N 3.730 123.833 120.300 -0.329 0.000 2.335 106 Y HA 0.511 5.081 4.550 0.033 0.000 0.338 106 Y C -1.160 174.581 175.900 -0.266 0.000 0.977 106 Y CA -0.740 56.906 58.100 -0.757 0.000 1.114 106 Y CB 1.199 38.900 38.460 -1.264 0.000 1.182 106 Y HN 0.580 nan 8.280 nan 0.000 0.463 107 R N 5.334 125.163 120.500 -1.118 0.000 2.628 107 R HA 0.346 4.705 4.340 0.033 0.000 0.288 107 R C -2.334 173.502 176.300 -0.774 0.000 0.980 107 R CA -0.884 54.827 56.100 -0.648 0.000 0.891 107 R CB 1.274 31.434 30.300 -0.234 0.000 1.188 107 R HN 0.764 nan 8.270 nan 0.000 0.450 108 Y N 3.631 123.633 120.300 -0.496 0.000 2.417 108 Y HA 0.316 4.886 4.550 0.034 0.000 0.336 108 Y C -1.122 174.739 175.900 -0.064 0.000 0.961 108 Y CA -0.955 57.021 58.100 -0.206 0.000 1.215 108 Y CB 1.085 39.558 38.460 0.021 0.000 1.120 108 Y HN 0.555 nan 8.280 nan 0.000 0.499 109 D N 6.172 126.305 120.400 -0.445 0.000 2.347 109 D HA 0.060 4.719 4.640 0.033 0.000 0.235 109 D C -1.320 174.639 176.300 -0.569 0.000 1.149 109 D CA 0.330 54.099 54.000 -0.385 0.000 0.850 109 D CB 0.280 40.889 40.800 -0.317 0.000 1.061 109 D HN 0.679 nan 8.370 nan 0.000 0.487 110 W N 3.443 124.400 121.300 -0.572 0.000 2.417 110 W HA 0.299 4.980 4.660 0.034 0.000 0.315 110 W C -0.346 175.997 176.519 -0.293 0.000 1.045 110 W CA -0.850 56.204 57.345 -0.485 0.000 1.221 110 W CB 0.855 30.146 29.460 -0.282 0.000 1.309 110 W HN 0.043 nan 8.180 nan 0.000 0.453 111 K N 4.394 124.217 120.400 -0.962 0.000 2.258 111 K HA 0.417 4.756 4.320 0.033 0.000 0.284 111 K C 0.646 176.452 176.600 -1.323 0.000 1.051 111 K CA -0.112 55.554 56.287 -1.035 0.000 0.923 111 K CB 1.505 33.233 32.500 -1.288 0.000 1.046 111 K HN 0.592 nan 8.250 nan 0.000 0.474 112 A N 3.734 126.168 122.820 -0.643 0.000 2.259 112 A HA 0.026 4.366 4.320 0.033 0.000 0.208 112 A C -0.382 177.138 177.584 -0.107 0.000 1.201 112 A CA 0.426 52.298 52.037 -0.274 0.000 0.824 112 A CB -0.497 18.698 19.000 0.324 0.000 0.838 112 A HN 0.684 nan 8.150 nan 0.000 0.485 113 Y N -3.263 116.850 120.300 -0.312 0.000 2.524 113 Y HA 0.776 5.346 4.550 0.034 0.000 0.347 113 Y C -0.387 175.376 175.900 -0.228 0.000 1.005 113 Y CA -1.966 56.016 58.100 -0.196 0.000 1.025 113 Y CB 0.934 39.310 38.460 -0.141 0.000 1.275 113 Y HN -0.025 nan 8.280 nan 0.000 0.460 114 R N 2.111 122.585 120.500 -0.043 0.000 2.486 114 R HA 0.577 4.936 4.340 0.033 0.000 0.286 114 R C -1.039 175.267 176.300 0.010 0.000 0.999 114 R CA -0.839 55.213 56.100 -0.081 0.000 0.993 114 R CB 1.539 31.822 30.300 -0.030 0.000 1.084 114 R HN 0.792 nan 8.270 nan 0.000 0.487 115 Q N 0.751 120.556 119.800 0.008 0.000 2.421 115 Q HA 0.165 4.524 4.340 0.033 0.000 0.280 115 Q C -1.305 174.786 176.000 0.151 0.000 1.085 115 Q CA -0.904 54.942 55.803 0.072 0.000 0.807 115 Q CB 2.941 31.688 28.738 0.016 0.000 1.405 115 Q HN 0.435 nan 8.270 nan 0.000 0.419 116 Q N 2.347 122.211 119.800 0.106 0.000 2.255 116 Q HA -0.023 4.337 4.340 0.033 0.000 0.280 116 Q C -0.608 175.433 176.000 0.068 0.000 1.068 116 Q CA 0.126 55.965 55.803 0.061 0.000 0.911 116 Q CB 0.540 29.291 28.738 0.023 0.000 1.157 116 Q HN 0.534 nan 8.270 nan 0.000 0.380 117 D N 2.444 122.756 120.400 -0.147 0.000 2.478 117 D HA -0.004 4.655 4.640 0.033 0.000 0.269 117 D C 0.917 177.032 176.300 -0.309 0.000 1.232 117 D CA -0.328 53.338 54.000 -0.556 0.000 1.059 117 D CB 0.470 40.720 40.800 -0.917 0.000 1.104 117 D HN 0.610 nan 8.370 nan 0.000 0.566 118 L N -0.406 120.609 121.223 -0.347 0.000 2.265 118 L HA -0.127 4.233 4.340 0.033 0.000 0.215 118 L C 2.232 179.028 176.870 -0.124 0.000 1.117 118 L CA 1.501 56.234 54.840 -0.178 0.000 0.782 118 L CB -0.493 41.475 42.059 -0.152 0.000 0.914 118 L HN 0.533 nan 8.230 nan 0.000 0.441 119 S N -0.927 114.688 115.700 -0.141 0.000 2.593 119 S HA 0.124 4.613 4.470 0.033 0.000 0.217 119 S C 1.552 176.109 174.600 -0.072 0.000 0.966 119 S CA 0.419 58.564 58.200 -0.091 0.000 0.914 119 S CB 0.368 63.514 63.200 -0.089 0.000 0.776 119 S HN 0.531 nan 8.310 nan 0.000 0.523 120 G N 0.695 109.446 108.800 -0.082 0.000 2.176 120 G HA2 -0.184 3.796 3.960 0.033 0.000 0.253 120 G HA3 -0.184 3.796 3.960 0.033 0.000 0.253 120 G C -0.404 174.466 174.900 -0.049 0.000 0.979 120 G CA 0.171 45.238 45.100 -0.054 0.000 0.641 120 G HN 0.573 nan 8.290 nan 0.000 0.530 121 D N 0.553 120.912 120.400 -0.069 0.000 2.253 121 D HA 0.522 5.182 4.640 0.033 0.000 0.249 121 D C 0.992 177.266 176.300 -0.044 0.000 1.049 121 D CA -0.274 53.695 54.000 -0.051 0.000 0.929 121 D CB 0.643 41.411 40.800 -0.054 0.000 1.176 121 D HN -0.010 nan 8.370 nan 0.000 0.437 122 M N 1.198 120.789 119.600 -0.014 0.000 2.146 122 M HA 0.220 4.720 4.480 0.033 0.000 0.352 122 M C 0.367 176.678 176.300 0.017 0.000 1.343 122 M CA 0.123 55.429 55.300 0.010 0.000 1.115 122 M CB 0.601 33.209 32.600 0.014 0.000 1.657 122 M HN 0.289 nan 8.290 nan 0.000 0.471 123 S N 3.117 118.852 115.700 0.059 0.000 2.973 123 S HA 0.696 5.186 4.470 0.033 0.000 0.317 123 S C -1.244 173.401 174.600 0.076 0.000 1.196 123 S CA -0.789 57.456 58.200 0.075 0.000 0.894 123 S CB 2.029 65.266 63.200 0.061 0.000 1.292 123 S HN 0.757 nan 8.310 nan 0.000 0.614 124 R N 1.124 121.656 120.500 0.053 0.000 2.513 124 R HA 0.353 4.712 4.340 0.033 0.000 0.301 124 R C -1.904 174.234 176.300 -0.271 0.000 0.968 124 R CA -0.424 55.549 56.100 -0.212 0.000 0.872 124 R CB 1.405 31.530 30.300 -0.293 0.000 1.177 124 R HN 0.617 nan 8.270 nan 0.000 0.444 125 D N 3.063 123.039 120.400 -0.708 0.000 2.563 125 D HA 0.086 4.746 4.640 0.033 0.000 0.222 125 D C -0.749 175.175 176.300 -0.628 0.000 1.145 125 D CA -0.223 53.178 54.000 -1.000 0.000 1.001 125 D CB 0.117 40.017 40.800 -1.500 0.000 1.049 125 D HN 0.294 nan 8.370 nan 0.000 0.515 126 N N 1.140 119.594 118.700 -0.411 0.000 2.515 126 N HA 0.398 5.158 4.740 0.033 0.000 0.279 126 N C -0.762 174.570 175.510 -0.296 0.000 1.164 126 N CA -0.404 52.404 53.050 -0.403 0.000 0.982 126 N CB 1.925 40.255 38.487 -0.262 0.000 1.170 126 N HN 0.036 nan 8.380 nan 0.000 0.474 127 V N 1.390 121.086 119.914 -0.364 0.000 2.760 127 V HA 0.203 4.343 4.120 0.033 0.000 0.309 127 V C -0.694 175.328 176.094 -0.120 0.000 1.077 127 V CA -0.796 61.403 62.300 -0.169 0.000 0.910 127 V CB 1.947 33.686 31.823 -0.140 0.000 1.008 127 V HN 0.612 nan 8.190 nan 0.000 0.424 128 H N 4.499 123.729 119.070 0.266 0.000 2.552 128 H HA 0.537 5.112 4.556 0.033 0.000 0.311 128 H C -0.158 175.317 175.328 0.245 0.000 1.071 128 H CA -0.283 55.964 56.048 0.331 0.000 1.307 128 H CB 1.501 31.550 29.762 0.477 0.000 1.416 128 H HN 0.505 nan 8.280 nan 0.000 0.464 129 R N 3.430 123.985 120.500 0.092 0.000 2.575 129 R HA 0.242 4.602 4.340 0.033 0.000 0.293 129 R C -1.683 174.562 176.300 -0.092 0.000 0.983 129 R CA -0.696 55.468 56.100 0.107 0.000 0.887 129 R CB 1.405 31.740 30.300 0.059 0.000 1.184 129 R HN 0.451 nan 8.270 nan 0.000 0.445 130 W N 3.035 124.418 121.300 0.138 0.000 2.632 130 W HA 0.421 5.101 4.660 0.032 0.000 0.328 130 W C -0.568 175.927 176.519 -0.040 0.000 1.044 130 W CA -0.368 57.032 57.345 0.092 0.000 1.225 130 W CB 1.949 31.469 29.460 0.101 0.000 1.396 130 W HN 0.329 nan 8.180 nan 0.000 0.499 131 D N 1.615 122.100 120.400 0.142 0.000 2.646 131 D HA 0.458 5.117 4.640 0.033 0.000 0.245 131 D C -0.354 175.811 176.300 -0.224 0.000 1.099 131 D CA -0.506 53.391 54.000 -0.171 0.000 0.849 131 D CB 2.425 43.027 40.800 -0.331 0.000 1.448 131 D HN 0.537 nan 8.370 nan 0.000 0.489 132 G N 1.097 109.627 108.800 -0.450 0.000 2.420 132 G HA2 0.593 4.572 3.960 0.033 0.000 0.331 132 G HA3 0.593 4.572 3.960 0.033 0.000 0.331 132 G C -1.501 172.990 174.900 -0.682 0.000 1.168 132 G CA -0.350 44.524 45.100 -0.377 0.000 0.936 132 G HN 0.334 nan 8.290 nan 0.000 0.479 133 Y N -0.013 120.182 120.300 -0.174 0.000 2.457 133 Y HA 0.548 5.117 4.550 0.032 0.000 0.343 133 Y C -0.292 175.557 175.900 -0.085 0.000 0.994 133 Y CA -0.928 57.062 58.100 -0.183 0.000 1.031 133 Y CB 2.955 41.333 38.460 -0.136 0.000 1.246 133 Y HN 0.393 nan 8.280 nan 0.000 0.449 134 V N 2.325 122.267 119.914 0.046 0.000 2.623 134 V HA 0.566 4.706 4.120 0.033 0.000 0.304 134 V C -0.710 175.372 176.094 -0.019 0.000 1.054 134 V CA -0.716 61.606 62.300 0.036 0.000 0.882 134 V CB 2.102 34.062 31.823 0.228 0.000 1.002 134 V HN 0.845 nan 8.190 nan 0.000 0.424 135 T N 4.537 119.000 114.554 -0.152 0.000 2.812 135 T HA 0.520 4.889 4.350 0.033 0.000 0.282 135 T C -1.211 173.384 174.700 -0.174 0.000 0.990 135 T CA -0.334 61.665 62.100 -0.169 0.000 0.960 135 T CB 1.021 69.739 68.868 -0.251 0.000 0.948 135 T HN 0.653 nan 8.240 nan 0.000 0.438 136 Y N 3.697 123.878 120.300 -0.197 0.000 2.363 136 Y HA 0.303 4.873 4.550 0.032 0.000 0.325 136 Y C -0.280 175.578 175.900 -0.070 0.000 0.984 136 Y CA -1.103 56.922 58.100 -0.124 0.000 1.248 136 Y CB 0.652 39.159 38.460 0.078 0.000 1.116 136 Y HN 0.648 nan 8.280 nan 0.000 0.470 137 H N 8.161 127.205 119.070 -0.044 0.000 3.157 137 H HA 0.140 4.715 4.556 0.032 0.000 0.260 137 H C 0.942 176.010 175.328 -0.434 0.000 1.232 137 H CA 0.416 56.383 56.048 -0.135 0.000 1.488 137 H CB 0.675 30.417 29.762 -0.034 0.000 1.548 137 H HN 0.890 nan 8.280 nan 0.000 0.487 138 I N 2.291 122.576 120.570 -0.475 0.000 2.193 138 I HA -0.245 3.945 4.170 0.033 0.000 0.240 138 I C 0.823 176.864 176.117 -0.127 0.000 1.084 138 I CA 1.126 62.068 61.300 -0.597 0.000 1.365 138 I CB 0.130 37.946 38.000 -0.306 0.000 1.064 138 I HN 0.526 nan 8.210 nan 0.000 0.410 139 N N -1.873 116.843 118.700 0.027 0.000 3.364 139 N HA 0.037 4.797 4.740 0.033 0.000 0.294 139 N C 0.388 175.945 175.510 0.079 0.000 1.562 139 N CA -0.031 53.060 53.050 0.068 0.000 0.862 139 N CB 0.350 38.898 38.487 0.102 0.000 1.691 139 N HN -0.119 nan 8.380 nan 0.000 0.572 140 S N -1.595 114.129 115.700 0.041 0.000 2.419 140 S HA -0.108 4.382 4.470 0.033 0.000 0.233 140 S C 0.488 175.101 174.600 0.022 0.000 1.016 140 S CA 1.306 59.506 58.200 0.000 0.000 0.974 140 S CB -0.437 62.747 63.200 -0.026 0.000 0.786 140 S HN 0.550 nan 8.310 nan 0.000 0.492 141 D N 0.275 120.671 120.400 -0.008 0.000 2.240 141 D HA 0.285 4.945 4.640 0.033 0.000 0.206 141 D C -0.291 175.779 176.300 -0.385 0.000 0.963 141 D CA 0.602 54.459 54.000 -0.237 0.000 0.863 141 D CB 0.108 40.655 40.800 -0.422 0.000 0.973 141 D HN 0.427 nan 8.370 nan 0.000 0.501 142 F N -0.241 119.811 119.950 0.171 0.000 2.565 142 F HA 0.374 4.920 4.527 0.032 0.000 0.313 142 F C 0.056 175.912 175.800 0.093 0.000 1.091 142 F CA -0.724 57.326 58.000 0.083 0.000 0.915 142 F CB 2.453 41.498 39.000 0.075 0.000 1.208 142 F HN -0.495 nan 8.300 nan 0.000 0.453 143 T N 3.152 117.865 114.554 0.264 0.000 2.848 143 T HA 0.392 4.761 4.350 0.033 0.000 0.285 143 T C -1.579 173.253 174.700 0.220 0.000 0.995 143 T CA -0.491 61.755 62.100 0.244 0.000 0.970 143 T CB 1.156 70.254 68.868 0.382 0.000 0.976 143 T HN 0.382 nan 8.240 nan 0.000 0.441 144 F N 3.129 123.112 119.950 0.054 0.000 2.436 144 F HA 0.749 5.295 4.527 0.033 0.000 0.340 144 F C -0.464 175.412 175.800 0.126 0.000 1.113 144 F CA -0.731 57.338 58.000 0.115 0.000 1.022 144 F CB 0.671 39.760 39.000 0.147 0.000 1.128 144 F HN 0.640 nan 8.300 nan 0.000 0.466 145 A N 5.716 128.116 122.820 -0.700 0.000 2.393 145 A HA 0.627 4.967 4.320 0.033 0.000 0.306 145 A C -2.384 174.830 177.584 -0.616 0.000 1.050 145 A CA -0.485 51.253 52.037 -0.499 0.000 0.724 145 A CB 0.709 19.574 19.000 -0.225 0.000 1.248 145 A HN 0.884 nan 8.150 nan 0.000 0.424 146 W N 2.400 123.389 121.300 -0.520 0.000 2.656 146 W HA 0.627 5.306 4.660 0.032 0.000 0.327 146 W C -0.840 175.517 176.519 -0.270 0.000 1.041 146 W CA -0.553 56.556 57.345 -0.393 0.000 1.229 146 W CB 1.425 30.824 29.460 -0.102 0.000 1.397 146 W HN 0.738 nan 8.180 nan 0.000 0.479 147 Q N 4.537 124.085 119.800 -0.418 0.000 2.333 147 Q HA 0.445 4.804 4.340 0.033 0.000 0.268 147 Q C -1.121 174.446 176.000 -0.722 0.000 1.007 147 Q CA -0.285 55.137 55.803 -0.635 0.000 0.810 147 Q CB 1.974 30.471 28.738 -0.402 0.000 1.264 147 Q HN 0.460 nan 8.270 nan 0.000 0.452 148 T N 2.263 116.297 114.554 -0.866 0.000 2.855 148 T HA 0.646 5.015 4.350 0.033 0.000 0.281 148 T C -1.051 173.427 174.700 -0.370 0.000 1.007 148 T CA -0.096 61.682 62.100 -0.536 0.000 1.009 148 T CB 1.328 69.842 68.868 -0.589 0.000 0.983 148 T HN 0.607 nan 8.240 nan 0.000 0.455 149 T N 4.497 118.916 114.554 -0.226 0.000 2.916 149 T HA 0.618 4.988 4.350 0.033 0.000 0.298 149 T C -1.613 172.973 174.700 -0.190 0.000 1.031 149 T CA -0.597 61.392 62.100 -0.184 0.000 0.993 149 T CB 1.452 70.210 68.868 -0.183 0.000 1.045 149 T HN 0.508 nan 8.240 nan 0.000 0.454 150 L N 4.396 125.568 121.223 -0.085 0.000 2.406 150 L HA 0.740 5.100 4.340 0.033 0.000 0.272 150 L C -1.809 175.106 176.870 0.075 0.000 0.980 150 L CA -0.725 54.082 54.840 -0.054 0.000 0.831 150 L CB 0.852 42.946 42.059 0.060 0.000 1.253 150 L HN 0.706 nan 8.230 nan 0.000 0.406 151 Y N 1.771 122.165 120.300 0.158 0.000 2.545 151 Y HA 0.920 5.490 4.550 0.032 0.000 0.348 151 Y C -0.385 175.708 175.900 0.323 0.000 1.002 151 Y CA -1.199 57.021 58.100 0.201 0.000 1.039 151 Y CB 1.468 39.978 38.460 0.084 0.000 1.271 151 Y HN 0.639 nan 8.280 nan 0.000 0.467 152 S N 1.184 117.271 115.700 0.645 0.000 2.569 152 S HA 0.628 5.118 4.470 0.033 0.000 0.280 152 S C -1.443 173.468 174.600 0.519 0.000 1.111 152 S CA -1.239 57.343 58.200 0.637 0.000 0.887 152 S CB 1.980 65.479 63.200 0.499 0.000 1.095 152 S HN 0.523 nan 8.310 nan 0.000 0.476 153 K N 1.867 122.514 120.400 0.411 0.000 2.249 153 K HA 0.218 4.557 4.320 0.033 0.000 0.280 153 K C 0.939 177.691 176.600 0.254 0.000 1.033 153 K CA -0.278 56.138 56.287 0.214 0.000 0.946 153 K CB 1.301 33.863 32.500 0.102 0.000 1.005 153 K HN 0.924 nan 8.250 nan 0.000 0.469 154 Q N 2.045 121.958 119.800 0.187 0.000 2.137 154 Q HA -0.072 4.287 4.340 0.033 0.000 0.198 154 Q C -0.019 176.096 176.000 0.192 0.000 0.960 154 Q CA 1.183 57.124 55.803 0.231 0.000 0.847 154 Q CB 0.441 29.282 28.738 0.172 0.000 0.915 154 Q HN 0.459 nan 8.270 nan 0.000 0.448 155 N N 0.094 118.904 118.700 0.183 0.000 2.989 155 N HA 0.063 4.823 4.740 0.033 0.000 0.338 155 N C -1.168 174.407 175.510 0.107 0.000 1.369 155 N CA -0.425 52.723 53.050 0.164 0.000 0.794 155 N CB 0.424 39.044 38.487 0.220 0.000 1.359 155 N HN -0.007 nan 8.380 nan 0.000 0.609 156 D N 0.262 120.596 120.400 -0.110 0.000 2.713 156 D HA 0.169 4.829 4.640 0.033 0.000 0.229 156 D C -1.093 174.915 176.300 -0.488 0.000 1.136 156 D CA 0.281 54.140 54.000 -0.234 0.000 1.010 156 D CB -0.913 39.746 40.800 -0.235 0.000 1.084 156 D HN 0.255 nan 8.370 nan 0.000 0.495 157 Y N 0.060 120.304 120.300 -0.094 0.000 2.665 157 Y HA 0.544 5.114 4.550 0.032 0.000 0.336 157 Y C 0.516 176.302 175.900 -0.190 0.000 1.085 157 Y CA -1.285 56.720 58.100 -0.159 0.000 1.096 157 Y CB 1.440 39.766 38.460 -0.223 0.000 1.301 157 Y HN 0.005 nan 8.280 nan 0.000 0.493 158 R N -0.594 119.863 120.500 -0.072 0.000 2.774 158 R HA 0.589 4.949 4.340 0.033 0.000 0.272 158 R C -1.974 174.137 176.300 -0.316 0.000 1.000 158 R CA -0.947 55.052 56.100 -0.169 0.000 0.906 158 R CB 1.314 31.552 30.300 -0.103 0.000 1.227 158 R HN 0.614 nan 8.270 nan 0.000 0.468 159 Y N 0.085 120.368 120.300 -0.029 0.000 2.295 159 Y HA 0.340 4.908 4.550 0.031 0.000 0.331 159 Y C 1.615 177.450 175.900 -0.109 0.000 1.311 159 Y CA 0.056 58.125 58.100 -0.052 0.000 1.430 159 Y CB 1.114 39.573 38.460 -0.002 0.000 1.339 159 Y HN 0.875 nan 8.280 nan 0.000 0.552 160 A N 0.916 123.794 122.820 0.095 0.000 2.248 160 A HA -0.156 4.183 4.320 0.033 0.000 0.210 160 A C 1.332 178.957 177.584 0.068 0.000 1.174 160 A CA 1.217 53.261 52.037 0.012 0.000 0.750 160 A CB -0.985 18.037 19.000 0.038 0.000 0.780 160 A HN 0.777 nan 8.150 nan 0.000 0.478 161 N N -1.342 117.405 118.700 0.079 0.000 2.322 161 N HA -0.062 4.698 4.740 0.033 0.000 0.194 161 N C 0.190 175.801 175.510 0.169 0.000 1.126 161 N CA 0.325 53.430 53.050 0.092 0.000 0.845 161 N CB -0.695 37.766 38.487 -0.042 0.000 0.976 161 N HN 0.564 nan 8.380 nan 0.000 0.475 162 H N -1.292 117.782 119.070 0.007 0.000 2.992 162 H HA -0.143 4.432 4.556 0.032 0.000 0.266 162 H C -0.728 174.599 175.328 -0.002 0.000 1.200 162 H CA 1.049 57.101 56.048 0.006 0.000 1.135 162 H CB -1.336 28.429 29.762 0.006 0.000 1.282 162 H HN 0.510 nan 8.280 nan 0.000 0.351 163 K N 0.301 120.724 120.400 0.038 0.000 2.350 163 K HA 0.375 4.715 4.320 0.033 0.000 0.241 163 K C 0.756 177.430 176.600 0.123 0.000 0.994 163 K CA -0.911 55.381 56.287 0.008 0.000 0.839 163 K CB 1.608 33.921 32.500 -0.312 0.000 1.244 163 K HN -0.048 nan 8.250 nan 0.000 0.443 164 K N 1.135 121.674 120.400 0.232 0.000 2.476 164 K HA 0.071 4.411 4.320 0.033 0.000 0.196 164 K C -0.474 176.492 176.600 0.611 0.000 1.025 164 K CA 0.210 56.693 56.287 0.327 0.000 1.138 164 K CB 0.163 32.839 32.500 0.294 0.000 0.860 164 K HN 0.511 nan 8.250 nan 0.000 0.515 165 W N -0.847 120.708 121.300 0.425 0.000 3.137 165 W HA 0.675 5.356 4.660 0.034 0.000 0.324 165 W C -1.843 174.751 176.519 0.124 0.000 1.253 165 W CA -1.161 56.387 57.345 0.337 0.000 1.183 165 W CB 0.691 30.268 29.460 0.194 0.000 1.424 165 W HN -0.202 nan 8.180 nan 0.000 0.566 166 A N 1.321 124.122 122.820 -0.032 0.000 2.564 166 A HA 0.844 5.183 4.320 0.033 0.000 0.291 166 A C -0.812 176.517 177.584 -0.425 0.000 1.102 166 A CA -0.272 51.535 52.037 -0.385 0.000 0.660 166 A CB 1.227 19.922 19.000 -0.508 0.000 1.283 166 A HN 1.072 nan 8.150 nan 0.000 0.430 167 T N -1.458 112.871 114.554 -0.376 0.000 2.916 167 T HA 0.840 5.210 4.350 0.033 0.000 0.292 167 T C -0.831 173.665 174.700 -0.339 0.000 1.055 167 T CA -0.591 61.325 62.100 -0.307 0.000 1.009 167 T CB 1.848 70.714 68.868 -0.003 0.000 1.118 167 T HN 0.663 nan 8.240 nan 0.000 0.497 168 E N 0.995 121.036 120.200 -0.265 0.000 2.340 168 E HA 0.450 4.820 4.350 0.033 0.000 0.273 168 E C -1.152 175.401 176.600 -0.078 0.000 0.891 168 E CA -1.145 55.154 56.400 -0.168 0.000 0.757 168 E CB 1.957 31.569 29.700 -0.148 0.000 1.231 168 E HN 0.553 nan 8.360 nan 0.000 0.439 169 N N 0.902 119.593 118.700 -0.015 0.000 2.430 169 N HA 0.446 5.206 4.740 0.033 0.000 0.290 169 N C -1.622 173.777 175.510 -0.186 0.000 1.063 169 N CA -0.391 52.654 53.050 -0.009 0.000 0.883 169 N CB 2.139 40.783 38.487 0.263 0.000 1.465 169 N HN 0.493 nan 8.380 nan 0.000 0.493 170 A N 2.597 125.228 122.820 -0.315 0.000 2.303 170 A HA 0.786 5.125 4.320 0.033 0.000 0.320 170 A C -1.236 176.114 177.584 -0.390 0.000 1.192 170 A CA -0.453 51.435 52.037 -0.249 0.000 0.821 170 A CB 0.289 19.209 19.000 -0.135 0.000 1.188 170 A HN 0.520 nan 8.150 nan 0.000 0.492 171 F N 1.999 122.039 119.950 0.150 0.000 2.477 171 F HA 0.552 5.098 4.527 0.032 0.000 0.335 171 F C -0.155 175.692 175.800 0.077 0.000 1.130 171 F CA -0.743 57.326 58.000 0.115 0.000 0.948 171 F CB 2.337 41.493 39.000 0.260 0.000 1.154 171 F HN 0.268 nan 8.300 nan 0.000 0.439 172 V N 4.644 124.591 119.914 0.054 0.000 2.531 172 V HA 0.453 4.593 4.120 0.033 0.000 0.301 172 V C -1.016 175.136 176.094 0.098 0.000 1.034 172 V CA -0.734 61.612 62.300 0.077 0.000 0.865 172 V CB 2.094 33.880 31.823 -0.063 0.000 0.995 172 V HN 0.545 nan 8.190 nan 0.000 0.424 173 L N 5.089 126.451 121.223 0.233 0.000 2.298 173 L HA 0.571 4.931 4.340 0.033 0.000 0.284 173 L C -0.178 176.856 176.870 0.274 0.000 1.013 173 L CA 0.269 55.270 54.840 0.268 0.000 0.824 173 L CB 1.469 43.685 42.059 0.263 0.000 1.221 173 L HN 0.718 nan 8.230 nan 0.000 0.418 174 Q N 3.737 123.659 119.800 0.204 0.000 2.256 174 Q HA 0.322 4.682 4.340 0.033 0.000 0.257 174 Q C -1.630 174.404 176.000 0.056 0.000 0.936 174 Q CA -0.557 55.308 55.803 0.105 0.000 0.903 174 Q CB 2.241 30.933 28.738 -0.077 0.000 1.263 174 Q HN 0.574 nan 8.270 nan 0.000 0.440 175 Y N 2.510 122.732 120.300 -0.131 0.000 2.334 175 Y HA 0.199 4.768 4.550 0.032 0.000 0.336 175 Y C -0.765 174.923 175.900 -0.354 0.000 0.960 175 Y CA -1.098 56.825 58.100 -0.294 0.000 1.164 175 Y CB 0.693 39.087 38.460 -0.111 0.000 1.155 175 Y HN 0.616 nan 8.280 nan 0.000 0.478 176 H N 8.192 126.956 119.070 -0.510 0.000 3.045 176 H HA 0.077 4.653 4.556 0.033 0.000 0.254 176 H C 1.298 176.152 175.328 -0.790 0.000 1.747 176 H CA 0.174 55.928 56.048 -0.491 0.000 1.444 176 H CB 0.366 29.956 29.762 -0.287 0.000 1.778 176 H HN 0.933 nan 8.280 nan 0.000 0.544 177 M N 1.024 120.074 119.600 -0.917 0.000 2.067 177 M HA -0.103 4.397 4.480 0.033 0.000 0.260 177 M C 0.064 176.170 176.300 -0.322 0.000 1.069 177 M CA 1.556 56.383 55.300 -0.789 0.000 1.117 177 M CB 0.448 32.790 32.600 -0.430 0.000 1.334 177 M HN 0.241 nan 8.290 nan 0.000 0.407 178 T N -0.761 113.670 114.554 -0.205 0.000 2.916 178 T HA 0.345 4.715 4.350 0.033 0.000 0.292 178 T C -2.264 172.382 174.700 -0.089 0.000 1.064 178 T CA -1.261 60.776 62.100 -0.105 0.000 1.011 178 T CB 1.800 70.641 68.868 -0.045 0.000 1.152 178 T HN -0.021 nan 8.240 nan 0.000 0.510 179 P HA -0.012 nan 4.420 nan 0.000 0.225 179 P C 0.365 177.637 177.300 -0.048 0.000 1.148 179 P CA 0.922 63.973 63.100 -0.082 0.000 0.779 179 P CB 0.093 31.748 31.700 -0.075 0.000 0.780 180 D N -2.483 117.909 120.400 -0.014 0.000 2.513 180 D HA 0.128 4.787 4.640 0.033 0.000 0.222 180 D C 0.075 176.413 176.300 0.063 0.000 1.210 180 D CA -0.083 53.934 54.000 0.029 0.000 0.825 180 D CB -0.268 40.559 40.800 0.047 0.000 1.037 180 D HN 0.096 nan 8.370 nan 0.000 0.506 181 I N 0.537 121.109 120.570 0.003 0.000 2.468 181 I HA 0.315 4.505 4.170 0.033 0.000 0.285 181 I C -0.870 175.165 176.117 -0.137 0.000 1.039 181 I CA -0.573 60.680 61.300 -0.077 0.000 1.074 181 I CB 2.361 40.363 38.000 0.003 0.000 1.228 181 I HN -0.213 nan 8.210 nan 0.000 0.436 182 T N 6.148 120.599 114.554 -0.172 0.000 3.150 182 T HA 0.332 4.702 4.350 0.033 0.000 0.383 182 T C -2.586 172.092 174.700 -0.038 0.000 1.313 182 T CA -1.344 60.705 62.100 -0.086 0.000 1.235 182 T CB 0.950 69.836 68.868 0.030 0.000 1.088 182 T HN 0.196 nan 8.240 nan 0.000 0.556 183 P HA 0.295 nan 4.420 nan 0.000 0.269 183 P C -1.065 176.337 177.300 0.170 0.000 1.209 183 P CA -0.260 62.849 63.100 0.016 0.000 0.776 183 P CB 0.234 31.979 31.700 0.075 0.000 0.876 184 Y N 0.695 121.021 120.300 0.044 0.000 2.597 184 Y HA 0.763 5.333 4.550 0.033 0.000 0.340 184 Y C -0.858 175.102 175.900 0.100 0.000 1.097 184 Y CA -1.706 56.443 58.100 0.081 0.000 1.037 184 Y CB 0.933 39.427 38.460 0.056 0.000 1.305 184 Y HN 0.319 nan 8.280 nan 0.000 0.463 185 I N -0.367 120.381 120.570 0.296 0.000 2.846 185 I HA 0.858 5.048 4.170 0.033 0.000 0.307 185 I C -1.113 175.213 176.117 0.349 0.000 1.053 185 I CA -0.971 60.474 61.300 0.241 0.000 1.050 185 I CB 2.495 40.605 38.000 0.183 0.000 1.239 185 I HN 0.884 nan 8.210 nan 0.000 0.439 186 E N 2.940 123.336 120.200 0.326 0.000 2.335 186 E HA 0.355 4.724 4.350 0.033 0.000 0.280 186 E C -2.342 174.457 176.600 0.332 0.000 0.918 186 E CA -0.677 55.920 56.400 0.330 0.000 0.765 186 E CB 2.651 32.545 29.700 0.323 0.000 1.218 186 E HN 0.692 nan 8.360 nan 0.000 0.425 187 Y N 3.792 124.234 120.300 0.237 0.000 2.376 187 Y HA 0.438 5.007 4.550 0.032 0.000 0.340 187 Y C -1.426 174.615 175.900 0.234 0.000 0.965 187 Y CA -0.551 57.647 58.100 0.163 0.000 1.078 187 Y CB 1.370 39.918 38.460 0.148 0.000 1.193 187 Y HN 0.412 nan 8.280 nan 0.000 0.452 188 D N 5.036 124.974 120.400 -0.771 0.000 2.481 188 D HA 0.146 4.806 4.640 0.033 0.000 0.244 188 D C -1.771 174.028 176.300 -0.835 0.000 1.057 188 D CA -0.409 53.246 54.000 -0.574 0.000 0.848 188 D CB 2.493 43.134 40.800 -0.264 0.000 1.388 188 D HN 0.675 nan 8.370 nan 0.000 0.475 189 Y N 1.356 121.382 120.300 -0.456 0.000 2.334 189 Y HA 0.315 4.884 4.550 0.033 0.000 0.336 189 Y C 0.033 175.873 175.900 -0.099 0.000 0.960 189 Y CA -0.598 57.384 58.100 -0.197 0.000 1.164 189 Y CB 0.775 39.280 38.460 0.075 0.000 1.155 189 Y HN 0.282 nan 8.280 nan 0.000 0.478 190 L N 5.981 126.810 121.223 -0.657 0.000 2.912 190 L HA 0.204 4.563 4.340 0.033 0.000 0.240 190 L C 0.076 176.585 176.870 -0.600 0.000 1.262 190 L CA -0.086 54.471 54.840 -0.473 0.000 1.058 190 L CB -0.622 41.289 42.059 -0.246 0.000 1.383 190 L HN 0.819 nan 8.230 nan 0.000 0.512 191 D N 1.417 121.156 120.400 -1.102 0.000 4.658 191 D HA -0.227 4.433 4.640 0.033 0.000 0.304 191 D C 0.158 176.202 176.300 -0.425 0.000 2.363 191 D CA 0.679 54.281 54.000 -0.663 0.000 1.179 191 D CB 0.225 40.821 40.800 -0.340 0.000 1.091 191 D HN 0.247 nan 8.370 nan 0.000 1.274 192 R N 1.055 121.470 120.500 -0.141 0.000 4.138 192 R HA 0.105 4.464 4.340 0.033 0.000 0.206 192 R C 0.496 176.783 176.300 -0.022 0.000 1.667 192 R CA 0.235 56.319 56.100 -0.027 0.000 1.481 192 R CB 0.033 30.356 30.300 0.038 0.000 1.388 192 R HN 0.251 nan 8.270 nan 0.000 0.776 193 Q N -0.156 119.610 119.800 -0.056 0.000 2.159 193 Q HA 0.120 4.480 4.340 0.033 0.000 0.217 193 Q C 0.645 176.660 176.000 0.026 0.000 0.818 193 Q CA -0.350 55.446 55.803 -0.011 0.000 1.008 193 Q CB 1.602 30.317 28.738 -0.037 0.000 1.148 193 Q HN 0.476 nan 8.270 nan 0.000 0.491 194 G N 0.601 109.425 108.800 0.040 0.000 2.442 194 G HA2 0.350 4.330 3.960 0.033 0.000 0.249 194 G HA3 0.350 4.330 3.960 0.033 0.000 0.249 194 G C -0.488 174.484 174.900 0.120 0.000 1.263 194 G CA -0.032 45.121 45.100 0.089 0.000 0.846 194 G HN 0.035 nan 8.290 nan 0.000 0.555 195 V N 2.577 122.590 119.914 0.165 0.000 2.525 195 V HA 0.368 4.508 4.120 0.033 0.000 0.299 195 V C -1.351 174.910 176.094 0.279 0.000 1.034 195 V CA -0.791 61.613 62.300 0.173 0.000 0.863 195 V CB 1.529 33.415 31.823 0.104 0.000 0.999 195 V HN 0.717 nan 8.190 nan 0.000 0.423 196 Y N 4.843 125.204 120.300 0.101 0.000 2.327 196 Y HA 0.453 5.022 4.550 0.030 0.000 0.325 196 Y C 0.560 176.511 175.900 0.085 0.000 0.999 196 Y CA -1.122 57.043 58.100 0.109 0.000 1.195 196 Y CB 1.213 39.732 38.460 0.097 0.000 1.132 196 Y HN 0.797 nan 8.280 nan 0.000 0.455 197 N N 4.487 123.051 118.700 -0.226 0.000 2.727 197 N HA -0.204 4.555 4.740 0.033 0.000 0.251 197 N C 1.021 176.487 175.510 -0.073 0.000 1.040 197 N CA 1.513 54.429 53.050 -0.223 0.000 0.712 197 N CB -1.091 37.163 38.487 -0.389 0.000 0.912 197 N HN 1.362 nan 8.380 nan 0.000 0.545 198 G N -0.409 108.384 108.800 -0.013 0.000 2.257 198 G HA2 -0.396 3.584 3.960 0.033 0.000 0.267 198 G HA3 -0.396 3.584 3.960 0.033 0.000 0.267 198 G C 0.131 175.057 174.900 0.043 0.000 0.984 198 G CA 0.771 45.878 45.100 0.013 0.000 0.626 198 G HN 0.626 nan 8.290 nan 0.000 0.540 199 R N 1.379 121.916 120.500 0.062 0.000 2.221 199 R HA 0.438 4.798 4.340 0.033 0.000 0.327 199 R C 0.059 176.436 176.300 0.129 0.000 1.033 199 R CA 0.326 56.484 56.100 0.097 0.000 0.887 199 R CB 0.465 30.829 30.300 0.107 0.000 1.057 199 R HN 0.473 nan 8.270 nan 0.000 0.455 200 D N 2.428 122.912 120.400 0.140 0.000 2.595 200 D HA 0.108 4.768 4.640 0.033 0.000 0.268 200 D C 0.045 176.444 176.300 0.164 0.000 1.181 200 D CA -0.614 53.474 54.000 0.148 0.000 1.085 200 D CB 0.182 41.055 40.800 0.122 0.000 1.186 200 D HN 0.454 nan 8.370 nan 0.000 0.621 201 N N -1.728 117.075 118.700 0.170 0.000 2.776 201 N HA -0.144 4.616 4.740 0.033 0.000 0.249 201 N C -1.184 174.383 175.510 0.096 0.000 1.111 201 N CA 0.268 53.408 53.050 0.149 0.000 0.711 201 N CB -1.491 37.080 38.487 0.140 0.000 1.065 201 N HN 0.484 nan 8.380 nan 0.000 0.556 202 L N 0.361 121.640 121.223 0.094 0.000 2.325 202 L HA 0.352 4.712 4.340 0.033 0.000 0.279 202 L C 1.097 178.015 176.870 0.080 0.000 1.054 202 L CA -0.609 54.283 54.840 0.086 0.000 0.804 202 L CB 1.544 43.658 42.059 0.092 0.000 1.200 202 L HN 0.053 nan 8.230 nan 0.000 0.436 203 S N 1.468 117.234 115.700 0.109 0.000 2.544 203 S HA -0.035 4.455 4.470 0.033 0.000 0.290 203 S C -0.009 174.668 174.600 0.128 0.000 1.276 203 S CA -0.164 58.142 58.200 0.177 0.000 1.075 203 S CB 0.070 63.409 63.200 0.232 0.000 0.849 203 S HN 0.538 nan 8.310 nan 0.000 0.494 204 E N 4.588 124.811 120.200 0.039 0.000 2.546 204 E HA 0.259 4.629 4.350 0.033 0.000 0.227 204 E C -0.719 175.857 176.600 -0.039 0.000 1.009 204 E CA -0.512 55.865 56.400 -0.039 0.000 0.813 204 E CB -0.002 29.633 29.700 -0.109 0.000 1.269 204 E HN 0.594 nan 8.360 nan 0.000 0.432 205 N N 1.436 120.195 118.700 0.099 0.000 2.530 205 N HA 0.131 4.890 4.740 0.033 0.000 0.273 205 N C -0.849 174.515 175.510 -0.243 0.000 1.173 205 N CA -0.024 53.034 53.050 0.013 0.000 0.967 205 N CB 1.662 40.287 38.487 0.229 0.000 1.109 205 N HN 0.293 nan 8.380 nan 0.000 0.453 206 S N 1.764 117.149 115.700 -0.525 0.000 2.594 206 S HA 0.530 5.020 4.470 0.033 0.000 0.296 206 S C -1.718 172.599 174.600 -0.471 0.000 1.124 206 S CA -0.691 57.293 58.200 -0.361 0.000 1.011 206 S CB 0.190 63.258 63.200 -0.219 0.000 1.016 206 S HN 0.371 nan 8.310 nan 0.000 0.485 207 Y N 3.104 123.499 120.300 0.158 0.000 2.331 207 Y HA 0.653 5.221 4.550 0.031 0.000 0.334 207 Y C 0.502 176.519 175.900 0.195 0.000 0.960 207 Y CA -0.827 57.414 58.100 0.235 0.000 1.130 207 Y CB 1.602 40.232 38.460 0.284 0.000 1.164 207 Y HN 0.512 nan 8.280 nan 0.000 0.458 208 R N 2.852 123.530 120.500 0.297 0.000 2.725 208 R HA 0.755 5.115 4.340 0.033 0.000 0.277 208 R C -1.774 174.619 176.300 0.156 0.000 0.987 208 R CA -1.027 55.201 56.100 0.214 0.000 0.901 208 R CB 3.038 33.460 30.300 0.204 0.000 1.207 208 R HN 0.765 nan 8.270 nan 0.000 0.463 209 I N 0.662 121.260 120.570 0.047 0.000 2.686 209 I HA 0.776 4.965 4.170 0.033 0.000 0.295 209 I C -0.831 175.096 176.117 -0.316 0.000 1.114 209 I CA -0.178 61.055 61.300 -0.112 0.000 1.038 209 I CB 2.198 40.173 38.000 -0.042 0.000 1.238 209 I HN 0.743 nan 8.210 nan 0.000 0.420 210 G N 4.807 113.136 108.800 -0.784 0.000 2.663 210 G HA2 0.632 4.611 3.960 0.033 0.000 0.299 210 G HA3 0.632 4.611 3.960 0.033 0.000 0.299 210 G C -2.206 172.195 174.900 -0.831 0.000 1.372 210 G CA -0.483 44.083 45.100 -0.890 0.000 0.781 210 G HN 0.765 nan 8.290 nan 0.000 0.491 211 V N -0.704 118.993 119.914 -0.361 0.000 2.891 211 V HA 0.794 4.934 4.120 0.033 0.000 0.304 211 V C -1.005 174.975 176.094 -0.189 0.000 1.171 211 V CA -0.315 61.836 62.300 -0.248 0.000 0.943 211 V CB 1.940 33.526 31.823 -0.396 0.000 1.037 211 V HN 1.257 nan 8.190 nan 0.000 0.427 212 S N 5.632 121.220 115.700 -0.185 0.000 2.472 212 S HA 0.819 5.309 4.470 0.033 0.000 0.303 212 S C -1.278 173.115 174.600 -0.345 0.000 1.099 212 S CA -0.369 57.756 58.200 -0.126 0.000 1.077 212 S CB 0.859 64.085 63.200 0.043 0.000 1.031 212 S HN 0.549 nan 8.310 nan 0.000 0.487 213 F N 3.683 123.675 119.950 0.070 0.000 2.427 213 F HA 0.478 5.023 4.527 0.031 0.000 0.348 213 F C 0.673 176.486 175.800 0.022 0.000 1.125 213 F CA -0.871 57.152 58.000 0.038 0.000 0.989 213 F CB 1.539 40.555 39.000 0.027 0.000 1.165 213 F HN 0.354 nan 8.300 nan 0.000 0.442 214 K N 2.799 123.300 120.400 0.168 0.000 2.107 214 K HA 0.465 4.805 4.320 0.033 0.000 0.251 214 K C -0.157 176.489 176.600 0.077 0.000 1.012 214 K CA -0.837 55.503 56.287 0.089 0.000 0.920 214 K CB 1.508 34.032 32.500 0.041 0.000 1.033 214 K HN 0.547 nan 8.250 nan 0.000 0.478 215 L N 0.000 121.241 121.223 0.029 0.000 2.949 215 L HA 0.000 4.360 4.340 0.033 0.000 0.249 215 L CA 0.000 54.846 54.840 0.010 0.000 0.813 215 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502