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 1nuq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLXXXXXXX XXXXXXXXXX XXXAVPELKL LCGADVLKTF QTPNLWKDAH DATA SEQUENCE IQEIVEKFGL VCVGRVSHDP KGYIAESPIL RMHQHNIHLA KEPVQNEISA DATA SEQUENCE TYIRRALGQG QSVKYLIPDA VITYIKDHGL YTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.560 174.600 -0.066 0.000 1.055 3 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 4 R N 0.832 121.291 120.500 -0.068 0.000 2.438 4 R HA 0.576 4.908 4.340 -0.013 0.000 0.287 4 R C -0.012 176.266 176.300 -0.036 0.000 1.077 4 R CA -0.217 55.837 56.100 -0.077 0.000 1.034 4 R CB 0.239 30.496 30.300 -0.071 0.000 0.993 4 R HN 0.649 nan 8.270 nan 0.000 0.459 5 I N 0.536 121.088 120.570 -0.031 0.000 2.428 5 I HA 0.404 4.566 4.170 -0.013 0.000 0.289 5 I C -2.393 173.796 176.117 0.120 0.000 1.019 5 I CA -2.677 58.649 61.300 0.044 0.000 1.351 5 I CB 1.098 39.136 38.000 0.063 0.000 1.412 5 I HN 0.354 nan 8.210 nan 0.000 0.513 6 P HA 0.261 nan 4.420 nan 0.000 0.271 6 P C -1.007 176.380 177.300 0.146 0.000 1.216 6 P CA -0.204 62.962 63.100 0.111 0.000 0.776 6 P CB 1.086 32.833 31.700 0.077 0.000 0.881 7 V N 3.482 123.482 119.914 0.143 0.000 2.760 7 V HA 0.369 4.481 4.120 -0.013 0.000 0.309 7 V C -0.312 175.860 176.094 0.131 0.000 1.077 7 V CA -0.689 61.687 62.300 0.125 0.000 0.910 7 V CB 2.627 34.495 31.823 0.074 0.000 1.008 7 V HN 0.186 nan 8.190 nan 0.000 0.424 8 V N 5.365 125.357 119.914 0.129 0.000 2.495 8 V HA 0.508 4.621 4.120 -0.013 0.000 0.298 8 V C -0.377 175.798 176.094 0.136 0.000 1.031 8 V CA -0.534 61.854 62.300 0.146 0.000 0.871 8 V CB 1.855 33.747 31.823 0.115 0.000 0.988 8 V HN 0.634 nan 8.190 nan 0.000 0.432 9 L N 5.536 126.874 121.223 0.191 0.000 2.275 9 L HA 0.552 4.885 4.340 -0.013 0.000 0.288 9 L C -0.650 176.302 176.870 0.136 0.000 1.046 9 L CA -0.539 54.391 54.840 0.151 0.000 0.805 9 L CB 1.509 43.696 42.059 0.214 0.000 1.193 9 L HN 0.469 nan 8.230 nan 0.000 0.426 10 L N 4.190 125.437 121.223 0.040 0.000 2.305 10 L HA 0.745 5.077 4.340 -0.013 0.000 0.284 10 L C -0.333 176.549 176.870 0.020 0.000 1.013 10 L CA -0.144 54.704 54.840 0.012 0.000 0.819 10 L CB 1.493 43.510 42.059 -0.069 0.000 1.227 10 L HN 0.608 nan 8.230 nan 0.000 0.417 11 A N 5.024 127.910 122.820 0.111 0.000 2.267 11 A HA 0.641 4.953 4.320 -0.013 0.000 0.315 11 A C -0.654 177.102 177.584 0.286 0.000 1.297 11 A CA -0.443 51.686 52.037 0.154 0.000 0.865 11 A CB 0.397 19.515 19.000 0.196 0.000 1.165 11 A HN 0.775 nan 8.150 nan 0.000 0.513 12 C N 2.097 121.517 119.300 0.200 0.000 2.341 12 C HA 0.951 5.403 4.460 -0.013 0.000 0.338 12 C C 0.966 175.992 174.990 0.059 0.000 1.257 12 C CA 0.609 59.740 59.018 0.189 0.000 1.883 12 C CB 0.429 28.242 27.740 0.122 0.000 2.334 12 C HN 1.248 nan 8.230 nan 0.000 0.524 13 G N 1.775 110.536 108.800 -0.065 0.000 2.342 13 G HA2 0.377 4.329 3.960 -0.013 0.000 0.297 13 G HA3 0.377 4.329 3.960 -0.013 0.000 0.297 13 G C 0.273 174.850 174.900 -0.538 0.000 1.313 13 G CA -0.010 44.772 45.100 -0.529 0.000 0.830 13 G HN 0.448 nan 8.290 nan 0.000 0.506 14 S N -0.974 114.407 115.700 -0.530 0.000 2.362 14 S HA 0.146 4.608 4.470 -0.013 0.000 0.221 14 S C 0.691 175.214 174.600 -0.129 0.000 1.032 14 S CA 1.087 59.158 58.200 -0.215 0.000 0.973 14 S CB -0.458 62.697 63.200 -0.074 0.000 0.849 14 S HN 0.990 nan 8.310 nan 0.000 0.465 15 F N 1.652 121.546 119.950 -0.093 0.000 2.797 15 F HA -0.172 4.347 4.527 -0.013 0.000 0.273 15 F C 0.448 176.286 175.800 0.063 0.000 1.020 15 F CA 0.210 58.152 58.000 -0.095 0.000 0.961 15 F CB -1.976 36.956 39.000 -0.113 0.000 1.020 15 F HN 0.284 nan 8.300 nan 0.000 0.840 16 N N 1.833 120.648 118.700 0.192 0.000 2.813 16 N HA 0.237 4.969 4.740 -0.013 0.000 0.282 16 N C -2.714 172.848 175.510 0.087 0.000 1.748 16 N CA -1.331 51.855 53.050 0.228 0.000 0.860 16 N CB 1.420 40.019 38.487 0.187 0.000 1.204 16 N HN 0.115 nan 8.380 nan 0.000 0.490 17 P HA 0.276 nan 4.420 nan 0.000 0.289 17 P C -0.016 177.464 177.300 0.300 0.000 1.300 17 P CA -0.640 62.596 63.100 0.227 0.000 0.828 17 P CB 1.920 33.748 31.700 0.212 0.000 1.235 18 I N 0.734 121.495 120.570 0.318 0.000 2.692 18 I HA 0.110 4.272 4.170 -0.013 0.000 0.284 18 I C 0.395 176.728 176.117 0.361 0.000 1.159 18 I CA 0.633 62.212 61.300 0.465 0.000 1.423 18 I CB 0.593 38.711 38.000 0.196 0.000 1.380 18 I HN 0.489 nan 8.210 nan 0.000 0.580 19 T N 2.382 117.187 114.554 0.417 0.000 2.910 19 T HA 0.348 4.690 4.350 -0.013 0.000 0.287 19 T C 0.812 175.546 174.700 0.057 0.000 1.050 19 T CA -0.856 61.283 62.100 0.065 0.000 1.011 19 T CB 1.285 70.042 68.868 -0.185 0.000 1.195 19 T HN 0.572 nan 8.240 nan 0.000 0.540 20 N N -0.003 118.715 118.700 0.029 0.000 2.272 20 N HA -0.050 4.683 4.740 -0.013 0.000 0.185 20 N C 1.528 177.067 175.510 0.049 0.000 1.014 20 N CA 1.103 54.183 53.050 0.050 0.000 0.870 20 N CB -0.735 37.784 38.487 0.053 0.000 0.975 20 N HN 0.506 nan 8.380 nan 0.000 0.433 21 M N -0.288 119.300 119.600 -0.020 0.000 2.132 21 M HA -0.055 4.417 4.480 -0.013 0.000 0.263 21 M C 1.650 177.988 176.300 0.063 0.000 1.065 21 M CA 1.381 56.666 55.300 -0.025 0.000 1.122 21 M CB -0.686 31.843 32.600 -0.119 0.000 1.365 21 M HN 0.283 nan 8.290 nan 0.000 0.411 22 H N -0.949 118.211 119.070 0.152 0.000 2.353 22 H HA -0.080 4.469 4.556 -0.010 0.000 0.300 22 H C 1.950 177.443 175.328 0.275 0.000 1.090 22 H CA 1.318 57.509 56.048 0.238 0.000 1.327 22 H CB -0.161 29.826 29.762 0.376 0.000 1.383 22 H HN 0.251 nan 8.280 nan 0.000 0.508 23 L N 0.043 121.455 121.223 0.316 0.000 2.109 23 L HA -0.118 4.214 4.340 -0.013 0.000 0.207 23 L C 2.624 179.646 176.870 0.253 0.000 1.086 23 L CA 0.771 55.752 54.840 0.235 0.000 0.760 23 L CB -0.171 41.941 42.059 0.089 0.000 0.910 23 L HN 0.118 nan 8.230 nan 0.000 0.437 24 R N 0.807 121.419 120.500 0.187 0.000 2.105 24 R HA -0.215 4.117 4.340 -0.013 0.000 0.239 24 R C 2.259 178.664 176.300 0.175 0.000 1.135 24 R CA 1.745 57.940 56.100 0.159 0.000 0.967 24 R CB -0.562 29.800 30.300 0.104 0.000 0.861 24 R HN 0.299 nan 8.270 nan 0.000 0.442 25 M N -0.840 118.861 119.600 0.167 0.000 2.106 25 M HA -0.207 4.265 4.480 -0.013 0.000 0.259 25 M C 1.418 177.759 176.300 0.068 0.000 1.068 25 M CA 1.928 57.277 55.300 0.081 0.000 1.100 25 M CB -0.221 32.403 32.600 0.040 0.000 1.351 25 M HN 0.203 nan 8.290 nan 0.000 0.404 26 F N 0.853 120.869 119.950 0.110 0.000 2.134 26 F HA -0.207 4.313 4.527 -0.013 0.000 0.299 26 F C 2.564 178.579 175.800 0.358 0.000 1.097 26 F CA 1.521 59.626 58.000 0.175 0.000 1.264 26 F CB -0.494 38.481 39.000 -0.041 0.000 1.001 26 F HN 0.198 nan 8.300 nan 0.000 0.479 27 E N 0.074 120.567 120.200 0.488 0.000 2.051 27 E HA -0.148 4.194 4.350 -0.013 0.000 0.192 27 E C 2.576 179.290 176.600 0.190 0.000 0.991 27 E CA 1.287 57.911 56.400 0.373 0.000 0.799 27 E CB -0.910 28.954 29.700 0.273 0.000 0.748 27 E HN 0.231 nan 8.360 nan 0.000 0.449 28 V N 1.903 121.905 119.914 0.148 0.000 2.295 28 V HA -0.267 3.845 4.120 -0.013 0.000 0.246 28 V C 2.517 178.658 176.094 0.079 0.000 1.049 28 V CA 1.915 64.269 62.300 0.090 0.000 1.024 28 V CB -0.956 30.905 31.823 0.063 0.000 0.648 28 V HN 0.256 nan 8.190 nan 0.000 0.447 29 A N 0.092 122.953 122.820 0.068 0.000 1.908 29 A HA -0.290 4.022 4.320 -0.013 0.000 0.218 29 A C 2.410 180.004 177.584 0.015 0.000 1.181 29 A CA 2.283 54.344 52.037 0.041 0.000 0.627 29 A CB -0.599 18.393 19.000 -0.012 0.000 0.818 29 A HN 0.526 nan 8.150 nan 0.000 0.445 30 R N -0.463 120.027 120.500 -0.016 0.000 2.073 30 R HA -0.168 4.164 4.340 -0.013 0.000 0.234 30 R C 1.513 177.548 176.300 -0.443 0.000 1.134 30 R CA 1.875 57.786 56.100 -0.314 0.000 0.952 30 R CB -0.406 29.577 30.300 -0.529 0.000 0.850 30 R HN 0.415 nan 8.270 nan 0.000 0.433 31 D N -0.490 119.787 120.400 -0.205 0.000 2.123 31 D HA -0.192 4.440 4.640 -0.013 0.000 0.196 31 D C 1.732 178.013 176.300 -0.033 0.000 0.992 31 D CA 1.540 55.478 54.000 -0.104 0.000 0.833 31 D CB -0.436 40.362 40.800 -0.003 0.000 0.954 31 D HN 0.429 nan 8.370 nan 0.000 0.455 32 H N 0.564 119.602 119.070 -0.054 0.000 2.267 32 H HA -0.031 4.518 4.556 -0.011 0.000 0.297 32 H C 2.218 177.555 175.328 0.015 0.000 1.080 32 H CA 1.437 57.482 56.048 -0.005 0.000 1.278 32 H CB -0.455 29.307 29.762 -0.001 0.000 1.365 32 H HN 0.038 nan 8.280 nan 0.000 0.489 33 L N -0.600 120.598 121.223 -0.043 0.000 2.079 33 L HA -0.240 4.092 4.340 -0.013 0.000 0.210 33 L C 2.420 179.369 176.870 0.132 0.000 1.081 33 L CA 1.798 56.624 54.840 -0.023 0.000 0.752 33 L CB -0.629 41.359 42.059 -0.119 0.000 0.896 33 L HN 0.553 nan 8.230 nan 0.000 0.433 34 H N -0.865 118.193 119.070 -0.020 0.000 2.389 34 H HA -0.143 4.406 4.556 -0.012 0.000 0.299 34 H C 2.260 177.561 175.328 -0.045 0.000 1.081 34 H CA 0.721 56.755 56.048 -0.025 0.000 1.345 34 H CB 0.174 29.905 29.762 -0.052 0.000 1.393 34 H HN 0.426 nan 8.280 nan 0.000 0.520 35 Q N 0.146 119.974 119.800 0.046 0.000 2.291 35 Q HA -0.118 4.215 4.340 -0.013 0.000 0.206 35 Q C 2.370 178.341 176.000 -0.049 0.000 0.976 35 Q CA 1.662 57.450 55.803 -0.024 0.000 0.875 35 Q CB 0.047 28.744 28.738 -0.069 0.000 0.927 35 Q HN 0.560 nan 8.270 nan 0.000 0.450 36 T N -3.760 110.763 114.554 -0.052 0.000 2.995 36 T HA 0.058 4.400 4.350 -0.013 0.000 0.269 36 T C 1.583 176.271 174.700 -0.019 0.000 1.091 36 T CA 0.903 62.993 62.100 -0.016 0.000 1.128 36 T CB 0.050 68.970 68.868 0.087 0.000 0.891 36 T HN 0.457 nan 8.240 nan 0.000 0.492 37 G N 1.912 110.701 108.800 -0.017 0.000 2.199 37 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.254 37 G HA3 -0.329 3.623 3.960 -0.013 0.000 0.254 37 G C 0.859 175.690 174.900 -0.115 0.000 0.982 37 G CA 0.562 45.629 45.100 -0.054 0.000 0.632 37 G HN 0.748 nan 8.290 nan 0.000 0.529 38 M N -1.758 117.716 119.600 -0.210 0.000 2.333 38 M HA 0.580 5.052 4.480 -0.013 0.000 0.257 38 M C 0.265 176.226 176.300 -0.566 0.000 1.078 38 M CA -0.045 55.001 55.300 -0.422 0.000 1.005 38 M CB 0.318 32.575 32.600 -0.571 0.000 1.444 38 M HN 0.100 nan 8.290 nan 0.000 0.496 39 Y N 0.828 121.128 120.300 -0.000 0.000 2.562 39 Y HA 0.603 5.146 4.550 -0.012 0.000 0.343 39 Y C -0.389 175.542 175.900 0.052 0.000 1.025 39 Y CA -1.021 57.091 58.100 0.021 0.000 1.082 39 Y CB 1.396 39.859 38.460 0.005 0.000 1.264 39 Y HN 0.069 nan 8.280 nan 0.000 0.478 40 Q N 1.840 121.773 119.800 0.222 0.000 2.397 40 Q HA 0.473 4.806 4.340 -0.013 0.000 0.260 40 Q C -1.913 174.214 176.000 0.211 0.000 1.002 40 Q CA -0.553 55.322 55.803 0.120 0.000 0.716 40 Q CB 1.481 30.217 28.738 -0.004 0.000 1.258 40 Q HN 0.656 nan 8.270 nan 0.000 0.477 41 V N 6.577 126.702 119.914 0.352 0.000 2.479 41 V HA 0.030 4.143 4.120 -0.013 0.000 0.281 41 V C 1.292 177.448 176.094 0.104 0.000 1.031 41 V CA 0.487 62.870 62.300 0.139 0.000 1.038 41 V CB 0.328 32.093 31.823 -0.096 0.000 0.981 41 V HN 0.801 nan 8.190 nan 0.000 0.478 42 I N 1.415 122.068 120.570 0.139 0.000 4.070 42 I HA 0.432 4.595 4.170 -0.013 0.000 0.328 42 I C 0.547 176.799 176.117 0.225 0.000 1.298 42 I CA 0.315 61.696 61.300 0.136 0.000 1.173 42 I CB 0.361 38.421 38.000 0.101 0.000 1.051 42 I HN 0.673 nan 8.210 nan 0.000 0.409 43 Q N 0.724 120.722 119.800 0.331 0.000 2.594 43 Q HA 0.578 4.910 4.340 -0.013 0.000 0.278 43 Q C -1.588 174.660 176.000 0.413 0.000 0.961 43 Q CA -0.626 55.404 55.803 0.379 0.000 0.844 43 Q CB 2.241 31.083 28.738 0.174 0.000 1.475 43 Q HN 0.317 nan 8.270 nan 0.000 0.389 44 G N 2.189 111.086 108.800 0.162 0.000 2.495 44 G HA2 0.746 4.698 3.960 -0.013 0.000 0.318 44 G HA3 0.746 4.698 3.960 -0.013 0.000 0.318 44 G C -1.172 173.621 174.900 -0.179 0.000 1.257 44 G CA -0.491 44.610 45.100 0.001 0.000 0.962 44 G HN 0.502 nan 8.290 nan 0.000 0.483 45 I N 2.337 122.901 120.570 -0.011 0.000 2.499 45 I HA 0.302 4.464 4.170 -0.013 0.000 0.288 45 I C -0.765 175.317 176.117 -0.057 0.000 1.048 45 I CA -0.856 60.364 61.300 -0.133 0.000 1.062 45 I CB 2.253 40.143 38.000 -0.183 0.000 1.238 45 I HN 0.110 nan 8.210 nan 0.000 0.426 46 I N 4.448 124.878 120.570 -0.233 0.000 2.304 46 I HA 0.208 4.370 4.170 -0.013 0.000 0.291 46 I C 0.306 176.301 176.117 -0.204 0.000 1.018 46 I CA 0.046 61.157 61.300 -0.315 0.000 1.260 46 I CB 1.379 38.991 38.000 -0.646 0.000 1.390 46 I HN 0.466 nan 8.210 nan 0.000 0.475 47 S N 8.907 124.600 115.700 -0.011 0.000 2.532 47 S HA 0.494 4.956 4.470 -0.013 0.000 0.256 47 S C -2.521 172.223 174.600 0.240 0.000 1.298 47 S CA -1.352 56.907 58.200 0.099 0.000 1.166 47 S CB 0.640 63.916 63.200 0.126 0.000 1.022 47 S HN 0.249 nan 8.310 nan 0.000 0.480 48 P HA 0.031 nan 4.420 nan 0.000 0.266 48 P C -0.094 177.307 177.300 0.168 0.000 1.195 48 P CA -0.187 63.093 63.100 0.300 0.000 0.768 48 P CB 0.577 32.388 31.700 0.185 0.000 0.838 49 V N 3.804 123.794 119.914 0.127 0.000 2.963 49 V HA 0.022 4.134 4.120 -0.013 0.000 0.306 49 V C 0.826 176.990 176.094 0.116 0.000 1.077 49 V CA -0.265 62.083 62.300 0.079 0.000 1.124 49 V CB 0.448 32.247 31.823 -0.040 0.000 0.987 49 V HN 0.604 nan 8.190 nan 0.000 0.487 50 N N 3.348 122.137 118.700 0.149 0.000 2.453 50 N HA -0.013 4.719 4.740 -0.013 0.000 0.253 50 N C 0.514 176.125 175.510 0.168 0.000 1.252 50 N CA -0.051 53.077 53.050 0.130 0.000 0.917 50 N CB 0.937 39.508 38.487 0.140 0.000 1.117 50 N HN 0.683 nan 8.380 nan 0.000 0.442 51 D N 0.516 120.980 120.400 0.108 0.000 2.310 51 D HA -0.109 4.523 4.640 -0.013 0.000 0.212 51 D C 1.421 177.777 176.300 0.093 0.000 0.965 51 D CA 1.146 55.204 54.000 0.096 0.000 0.879 51 D CB -0.062 40.771 40.800 0.056 0.000 0.921 51 D HN 0.714 nan 8.370 nan 0.000 0.510 52 T N -2.485 112.140 114.554 0.118 0.000 3.113 52 T HA -0.096 4.246 4.350 -0.013 0.000 0.256 52 T C 0.834 175.572 174.700 0.063 0.000 1.131 52 T CA -0.411 61.740 62.100 0.086 0.000 1.074 52 T CB -0.432 68.497 68.868 0.101 0.000 0.944 52 T HN -0.014 nan 8.240 nan 0.000 0.516 53 Y N 2.879 123.160 120.300 -0.033 0.000 2.497 53 Y HA 0.400 4.941 4.550 -0.015 0.000 0.334 53 Y C 1.181 176.945 175.900 -0.227 0.000 1.199 53 Y CA 0.599 58.562 58.100 -0.229 0.000 1.425 53 Y CB -0.192 38.150 38.460 -0.196 0.000 1.291 53 Y HN 0.637 nan 8.280 nan 0.000 0.562 54 G N 5.052 113.034 108.800 -1.364 0.000 2.682 54 G HA2 -0.314 3.639 3.960 -0.013 0.000 0.256 54 G HA3 -0.314 3.639 3.960 -0.013 0.000 0.256 54 G C 0.386 175.003 174.900 -0.472 0.000 1.333 54 G CA 0.404 44.879 45.100 -1.041 0.000 0.904 54 G HN 0.794 nan 8.290 nan 0.000 0.569 55 K N -0.192 120.000 120.400 -0.347 0.000 2.335 55 K HA 0.130 4.442 4.320 -0.013 0.000 0.195 55 K C 1.314 177.835 176.600 -0.132 0.000 1.058 55 K CA 0.159 56.327 56.287 -0.200 0.000 0.988 55 K CB 0.359 32.760 32.500 -0.165 0.000 0.880 55 K HN 0.383 nan 8.250 nan 0.000 0.513 56 K N 2.147 122.471 120.400 -0.128 0.000 2.326 56 K HA 0.027 4.339 4.320 -0.013 0.000 0.275 56 K C -0.756 175.829 176.600 -0.024 0.000 1.018 56 K CA -0.084 56.169 56.287 -0.056 0.000 0.962 56 K CB 0.655 33.135 32.500 -0.033 0.000 0.953 56 K HN -0.070 nan 8.250 nan 0.000 0.475 57 D N 3.813 124.217 120.400 0.006 0.000 2.317 57 D HA 0.160 4.792 4.640 -0.013 0.000 0.252 57 D C -0.056 176.287 176.300 0.072 0.000 1.174 57 D CA 0.051 54.069 54.000 0.030 0.000 0.866 57 D CB 0.582 41.400 40.800 0.031 0.000 1.127 57 D HN 0.263 nan 8.370 nan 0.000 0.467 58 L N 1.275 122.549 121.223 0.086 0.000 2.352 58 L HA 0.613 4.945 4.340 -0.013 0.000 0.269 58 L C 0.858 177.808 176.870 0.132 0.000 1.034 58 L CA -1.254 53.666 54.840 0.134 0.000 0.806 58 L CB 1.212 43.351 42.059 0.134 0.000 1.244 58 L HN 0.278 nan 8.230 nan 0.000 0.447 59 A N 1.112 124.034 122.820 0.169 0.000 2.406 59 A HA 0.533 4.845 4.320 -0.013 0.000 0.243 59 A C 0.396 178.069 177.584 0.148 0.000 1.082 59 A CA -0.025 52.070 52.037 0.097 0.000 0.786 59 A CB 0.211 19.212 19.000 0.001 0.000 1.029 59 A HN 0.812 nan 8.150 nan 0.000 0.495 60 A N 1.126 124.055 122.820 0.182 0.000 2.565 60 A HA 0.361 4.673 4.320 -0.013 0.000 0.237 60 A C 1.633 179.266 177.584 0.083 0.000 1.053 60 A CA 0.478 52.575 52.037 0.100 0.000 0.755 60 A CB -0.320 18.685 19.000 0.009 0.000 0.980 60 A HN 2.020 nan 8.150 nan 0.000 0.506 61 S N 1.532 117.267 115.700 0.057 0.000 2.402 61 S HA -0.312 4.150 4.470 -0.013 0.000 0.233 61 S C 1.679 176.276 174.600 -0.004 0.000 1.030 61 S CA 1.960 60.187 58.200 0.045 0.000 1.003 61 S CB -0.790 62.431 63.200 0.034 0.000 0.813 61 S HN 1.020 nan 8.310 nan 0.000 0.477 62 H N 1.750 120.745 119.070 -0.124 0.000 2.319 62 H HA -0.159 4.389 4.556 -0.013 0.000 0.297 62 H C 2.171 177.400 175.328 -0.166 0.000 1.097 62 H CA 2.471 58.408 56.048 -0.185 0.000 1.285 62 H CB -0.411 29.169 29.762 -0.304 0.000 1.368 62 H HN 0.538 nan 8.280 nan 0.000 0.495 63 H N -0.006 119.075 119.070 0.019 0.000 2.363 63 H HA 0.022 4.570 4.556 -0.013 0.000 0.301 63 H C 2.496 177.738 175.328 -0.143 0.000 1.074 63 H CA 1.322 57.353 56.048 -0.028 0.000 1.354 63 H CB -0.107 29.730 29.762 0.125 0.000 1.397 63 H HN 0.393 nan 8.280 nan 0.000 0.516 64 R N 0.180 120.727 120.500 0.078 0.000 2.096 64 R HA -0.064 4.268 4.340 -0.013 0.000 0.235 64 R C 2.437 178.701 176.300 -0.059 0.000 1.127 64 R CA 0.982 57.117 56.100 0.058 0.000 0.968 64 R CB -0.190 30.191 30.300 0.136 0.000 0.861 64 R HN 0.065 nan 8.270 nan 0.000 0.440 65 V N 0.915 120.759 119.914 -0.117 0.000 2.358 65 V HA -0.218 3.895 4.120 -0.013 0.000 0.246 65 V C 2.423 178.359 176.094 -0.263 0.000 1.047 65 V CA 1.923 64.121 62.300 -0.171 0.000 1.035 65 V CB -0.583 31.142 31.823 -0.163 0.000 0.658 65 V HN 0.397 nan 8.190 nan 0.000 0.452 66 A N -0.530 122.060 122.820 -0.383 0.000 1.877 66 A HA -0.244 4.068 4.320 -0.013 0.000 0.216 66 A C 2.243 179.501 177.584 -0.543 0.000 1.186 66 A CA 2.237 53.962 52.037 -0.520 0.000 0.620 66 A CB -0.477 18.052 19.000 -0.784 0.000 0.822 66 A HN 0.485 nan 8.150 nan 0.000 0.443 67 M N -0.626 118.654 119.600 -0.533 0.000 2.117 67 M HA -0.150 4.322 4.480 -0.013 0.000 0.262 67 M C 2.554 178.731 176.300 -0.205 0.000 1.065 67 M CA 1.416 56.511 55.300 -0.342 0.000 1.114 67 M CB -0.461 32.052 32.600 -0.146 0.000 1.361 67 M HN 0.497 nan 8.290 nan 0.000 0.408 68 A N 0.440 123.140 122.820 -0.200 0.000 1.902 68 A HA -0.208 4.104 4.320 -0.013 0.000 0.217 68 A C 2.158 179.607 177.584 -0.225 0.000 1.181 68 A CA 1.936 53.839 52.037 -0.223 0.000 0.623 68 A CB -0.787 18.036 19.000 -0.295 0.000 0.818 68 A HN 0.487 nan 8.150 nan 0.000 0.443 69 R N -0.239 120.129 120.500 -0.220 0.000 2.083 69 R HA -0.114 4.218 4.340 -0.013 0.000 0.237 69 R C 1.975 178.182 176.300 -0.155 0.000 1.137 69 R CA 1.810 57.798 56.100 -0.186 0.000 0.951 69 R CB -0.461 29.736 30.300 -0.172 0.000 0.851 69 R HN 0.513 nan 8.270 nan 0.000 0.434 70 L N 0.295 121.424 121.223 -0.156 0.000 2.046 70 L HA -0.110 4.222 4.340 -0.013 0.000 0.208 70 L C 2.787 179.606 176.870 -0.085 0.000 1.077 70 L CA 1.261 56.041 54.840 -0.100 0.000 0.747 70 L CB -0.589 41.421 42.059 -0.082 0.000 0.896 70 L HN 0.346 nan 8.230 nan 0.000 0.432 71 A N 0.153 122.912 122.820 -0.102 0.000 1.933 71 A HA -0.144 4.168 4.320 -0.013 0.000 0.218 71 A C 2.121 179.637 177.584 -0.114 0.000 1.175 71 A CA 1.439 53.424 52.037 -0.086 0.000 0.628 71 A CB -0.658 18.290 19.000 -0.087 0.000 0.814 71 A HN 0.417 nan 8.150 nan 0.000 0.444 72 L N -0.786 120.339 121.223 -0.163 0.000 2.599 72 L HA -0.020 4.312 4.340 -0.013 0.000 0.230 72 L C 2.327 179.112 176.870 -0.141 0.000 1.141 72 L CA 0.354 55.076 54.840 -0.197 0.000 0.877 72 L CB -0.214 41.678 42.059 -0.279 0.000 1.009 72 L HN 0.357 nan 8.230 nan 0.000 0.447 73 Q N 0.764 120.505 119.800 -0.098 0.000 2.234 73 Q HA -0.160 4.172 4.340 -0.013 0.000 0.206 73 Q C 1.875 177.848 176.000 -0.046 0.000 0.980 73 Q CA 1.957 57.721 55.803 -0.065 0.000 0.869 73 Q CB -0.205 28.507 28.738 -0.043 0.000 0.912 73 Q HN 0.502 nan 8.270 nan 0.000 0.436 74 T N -2.966 111.561 114.554 -0.044 0.000 3.163 74 T HA 0.279 4.621 4.350 -0.013 0.000 0.252 74 T C 0.414 175.105 174.700 -0.017 0.000 1.056 74 T CA 0.131 62.219 62.100 -0.019 0.000 0.947 74 T CB 0.209 69.074 68.868 -0.004 0.000 1.016 74 T HN 0.075 nan 8.240 nan 0.000 0.554 75 S N 1.965 117.630 115.700 -0.058 0.000 2.509 75 S HA 0.404 4.866 4.470 -0.013 0.000 0.297 75 S C 0.161 174.751 174.600 -0.016 0.000 1.118 75 S CA -0.690 57.472 58.200 -0.064 0.000 1.074 75 S CB 1.125 64.173 63.200 -0.254 0.000 1.038 75 S HN 0.419 nan 8.310 nan 0.000 0.498 76 D N 2.891 123.360 120.400 0.115 0.000 2.363 76 D HA 0.109 4.742 4.640 -0.013 0.000 0.214 76 D C 0.854 177.289 176.300 0.226 0.000 1.093 76 D CA -0.162 53.918 54.000 0.133 0.000 0.837 76 D CB -0.130 40.751 40.800 0.133 0.000 0.948 76 D HN 0.723 nan 8.370 nan 0.000 0.507 77 W N 0.026 121.297 121.300 -0.049 0.000 1.857 77 W HA 0.391 5.041 4.660 -0.015 0.000 0.244 77 W C -0.985 175.478 176.519 -0.093 0.000 0.859 77 W CA -0.499 56.820 57.345 -0.044 0.000 1.112 77 W CB -0.132 29.325 29.460 -0.006 0.000 0.967 77 W HN -0.237 nan 8.180 nan 0.000 0.524 78 I N 4.129 124.269 120.570 -0.718 0.000 2.404 78 I HA 0.489 4.651 4.170 -0.013 0.000 0.293 78 I C 0.196 175.998 176.117 -0.526 0.000 0.992 78 I CA -0.910 59.863 61.300 -0.878 0.000 1.149 78 I CB 1.816 38.987 38.000 -1.382 0.000 1.315 78 I HN -0.136 nan 8.210 nan 0.000 0.446 79 R N 4.743 124.990 120.500 -0.420 0.000 2.867 79 R HA 0.785 5.118 4.340 -0.013 0.000 0.268 79 R C -1.773 174.352 176.300 -0.292 0.000 1.014 79 R CA -0.773 55.153 56.100 -0.290 0.000 0.946 79 R CB 2.164 32.362 30.300 -0.169 0.000 1.208 79 R HN 0.378 nan 8.270 nan 0.000 0.477 80 V N 1.249 121.022 119.914 -0.235 0.000 2.539 80 V HA 0.323 4.435 4.120 -0.013 0.000 0.292 80 V C -0.980 175.048 176.094 -0.109 0.000 1.045 80 V CA -0.256 61.915 62.300 -0.215 0.000 0.945 80 V CB 1.506 33.198 31.823 -0.220 0.000 0.993 80 V HN 0.869 nan 8.190 nan 0.000 0.464 81 D N 7.107 127.474 120.400 -0.055 0.000 2.471 81 D HA 0.450 5.083 4.640 -0.013 0.000 0.245 81 D C -2.032 174.337 176.300 0.115 0.000 1.116 81 D CA -1.595 52.447 54.000 0.070 0.000 0.853 81 D CB 2.669 43.575 40.800 0.178 0.000 1.123 81 D HN 0.434 nan 8.370 nan 0.000 0.540 82 P HA -0.035 nan 4.420 nan 0.000 0.236 82 P C 1.561 178.929 177.300 0.112 0.000 1.177 82 P CA -0.026 63.118 63.100 0.072 0.000 0.773 82 P CB 0.208 31.918 31.700 0.016 0.000 0.878 83 W N 2.708 124.012 121.300 0.006 0.000 2.290 83 W HA -0.262 4.390 4.660 -0.014 0.000 0.323 83 W C 2.364 178.822 176.519 -0.102 0.000 1.260 83 W CA 2.686 59.989 57.345 -0.070 0.000 1.266 83 W CB -0.652 28.729 29.460 -0.131 0.000 1.149 83 W HN 0.044 nan 8.180 nan 0.000 0.482 84 E N -0.168 120.137 120.200 0.174 0.000 2.058 84 E HA -0.294 4.049 4.350 -0.013 0.000 0.194 84 E C 2.246 178.717 176.600 -0.214 0.000 0.997 84 E CA 2.411 58.762 56.400 -0.082 0.000 0.801 84 E CB -0.528 29.274 29.700 0.170 0.000 0.746 84 E HN 0.330 nan 8.360 nan 0.000 0.450 85 S N -0.259 115.391 115.700 -0.083 0.000 2.453 85 S HA -0.088 4.374 4.470 -0.013 0.000 0.231 85 S C 1.503 176.026 174.600 -0.128 0.000 1.005 85 S CA 0.921 59.081 58.200 -0.067 0.000 0.949 85 S CB -0.099 63.098 63.200 -0.005 0.000 0.774 85 S HN 0.310 nan 8.310 nan 0.000 0.510 86 E N 0.679 120.754 120.200 -0.209 0.000 2.481 86 E HA 0.092 4.434 4.350 -0.013 0.000 0.195 86 E C 0.174 176.592 176.600 -0.304 0.000 1.047 86 E CA 0.029 56.299 56.400 -0.217 0.000 0.867 86 E CB 0.118 29.702 29.700 -0.194 0.000 0.858 86 E HN 0.504 nan 8.360 nan 0.000 0.513 87 Q N -0.150 119.388 119.800 -0.437 0.000 2.394 87 Q HA 0.141 4.474 4.340 -0.013 0.000 0.248 87 Q C 1.006 176.868 176.000 -0.230 0.000 0.992 87 Q CA 0.120 55.664 55.803 -0.431 0.000 0.888 87 Q CB 0.830 29.209 28.738 -0.598 0.000 1.257 87 Q HN 0.120 nan 8.270 nan 0.000 0.462 88 A N 2.194 124.908 122.820 -0.176 0.000 1.948 88 A HA -0.190 4.122 4.320 -0.013 0.000 0.220 88 A C 0.675 178.223 177.584 -0.061 0.000 1.177 88 A CA 1.882 53.860 52.037 -0.098 0.000 0.636 88 A CB -0.047 18.907 19.000 -0.076 0.000 0.815 88 A HN 0.733 nan 8.150 nan 0.000 0.449 89 Q N -4.096 115.665 119.800 -0.066 0.000 2.553 89 Q HA 0.438 4.771 4.340 -0.013 0.000 0.293 89 Q C -0.766 175.253 176.000 0.031 0.000 1.038 89 Q CA -1.219 54.593 55.803 0.015 0.000 0.777 89 Q CB 0.590 29.357 28.738 0.048 0.000 1.487 89 Q HN 0.333 nan 8.270 nan 0.000 0.426 90 W N 2.458 123.743 121.300 -0.025 0.000 2.364 90 W HA 0.162 4.814 4.660 -0.013 0.000 0.343 90 W C -0.844 175.659 176.519 -0.026 0.000 1.237 90 W CA 0.498 57.839 57.345 -0.006 0.000 1.319 90 W CB 0.478 29.988 29.460 0.083 0.000 1.179 90 W HN 0.709 nan 8.180 nan 0.000 0.578 91 M N 4.696 123.605 119.600 -1.152 0.000 2.393 91 M HA 0.245 4.717 4.480 -0.013 0.000 0.299 91 M C -0.649 174.774 176.300 -1.461 0.000 1.103 91 M CA -0.693 53.993 55.300 -1.023 0.000 0.910 91 M CB 1.553 33.868 32.600 -0.475 0.000 1.659 91 M HN 0.496 nan 8.290 nan 0.000 0.445 92 E N 1.690 121.207 120.200 -1.138 0.000 2.481 92 E HA -0.005 4.338 4.350 -0.013 0.000 0.263 92 E C 0.671 177.060 176.600 -0.351 0.000 0.992 92 E CA 0.599 56.582 56.400 -0.695 0.000 0.938 92 E CB 0.707 30.291 29.700 -0.193 0.000 0.933 92 E HN 0.674 nan 8.360 nan 0.000 0.453 93 T N 1.571 116.043 114.554 -0.136 0.000 2.759 93 T HA -0.178 4.164 4.350 -0.013 0.000 0.269 93 T C 1.776 176.458 174.700 -0.030 0.000 1.042 93 T CA 0.985 63.090 62.100 0.008 0.000 1.140 93 T CB -0.034 68.985 68.868 0.251 0.000 0.864 93 T HN 0.315 nan 8.240 nan 0.000 0.455 94 V N 1.371 121.252 119.914 -0.054 0.000 2.392 94 V HA -0.225 3.887 4.120 -0.013 0.000 0.249 94 V C 2.228 178.215 176.094 -0.178 0.000 1.059 94 V CA 1.814 64.019 62.300 -0.159 0.000 1.051 94 V CB -0.383 31.251 31.823 -0.314 0.000 0.658 94 V HN 0.507 nan 8.190 nan 0.000 0.455 95 K N -0.782 119.519 120.400 -0.164 0.000 2.148 95 K HA -0.069 4.243 4.320 -0.013 0.000 0.204 95 K C 1.915 178.519 176.600 0.007 0.000 1.050 95 K CA 1.400 57.642 56.287 -0.074 0.000 0.942 95 K CB -0.226 32.232 32.500 -0.071 0.000 0.724 95 K HN 0.455 nan 8.250 nan 0.000 0.446 96 V N 1.786 121.712 119.914 0.021 0.000 2.358 96 V HA -0.203 3.909 4.120 -0.013 0.000 0.246 96 V C 2.187 178.311 176.094 0.050 0.000 1.047 96 V CA 1.415 63.803 62.300 0.148 0.000 1.035 96 V CB -0.422 31.510 31.823 0.182 0.000 0.658 96 V HN 0.237 nan 8.190 nan 0.000 0.452 97 L N -0.497 120.629 121.223 -0.162 0.000 2.017 97 L HA -0.190 4.142 4.340 -0.013 0.000 0.208 97 L C 2.833 179.481 176.870 -0.370 0.000 1.073 97 L CA 1.767 56.324 54.840 -0.471 0.000 0.745 97 L CB -0.540 40.842 42.059 -1.128 0.000 0.894 97 L HN 0.219 nan 8.230 nan 0.000 0.432 98 R N -1.165 119.215 120.500 -0.200 0.000 2.083 98 R HA -0.258 4.075 4.340 -0.013 0.000 0.237 98 R C 2.329 178.637 176.300 0.012 0.000 1.137 98 R CA 1.944 58.089 56.100 0.075 0.000 0.951 98 R CB -0.707 29.644 30.300 0.085 0.000 0.851 98 R HN 0.408 nan 8.270 nan 0.000 0.434 99 H N 0.178 119.118 119.070 -0.216 0.000 2.290 99 H HA -0.142 4.406 4.556 -0.013 0.000 0.298 99 H C 1.945 176.973 175.328 -0.500 0.000 1.087 99 H CA 1.965 57.714 56.048 -0.498 0.000 1.291 99 H CB -0.185 28.916 29.762 -1.100 0.000 1.369 99 H HN 0.277 nan 8.280 nan 0.000 0.492 100 H N -1.522 117.298 119.070 -0.416 0.000 2.457 100 H HA -0.110 4.438 4.556 -0.012 0.000 0.294 100 H C 2.106 177.316 175.328 -0.196 0.000 1.064 100 H CA 1.455 57.292 56.048 -0.351 0.000 1.330 100 H CB -0.259 29.416 29.762 -0.145 0.000 1.395 100 H HN 0.604 nan 8.280 nan 0.000 0.541 101 H N 0.593 119.626 119.070 -0.061 0.000 2.326 101 H HA -0.051 4.497 4.556 -0.013 0.000 0.301 101 H C 2.282 177.577 175.328 -0.055 0.000 1.081 101 H CA 1.785 57.861 56.048 0.048 0.000 1.334 101 H CB 0.173 30.092 29.762 0.261 0.000 1.385 101 H HN 0.014 nan 8.280 nan 0.000 0.504 102 S N 0.211 115.824 115.700 -0.144 0.000 2.370 102 S HA -0.195 4.267 4.470 -0.013 0.000 0.226 102 S C 2.017 176.444 174.600 -0.288 0.000 1.033 102 S CA 1.453 59.522 58.200 -0.218 0.000 1.011 102 S CB -0.250 62.839 63.200 -0.186 0.000 0.852 102 S HN 0.471 nan 8.310 nan 0.000 0.457 103 K N 1.054 121.219 120.400 -0.392 0.000 2.074 103 K HA -0.088 4.224 4.320 -0.013 0.000 0.209 103 K C 1.903 178.380 176.600 -0.204 0.000 1.048 103 K CA 1.210 57.293 56.287 -0.340 0.000 0.926 103 K CB -0.273 31.965 32.500 -0.436 0.000 0.713 103 K HN 0.305 nan 8.250 nan 0.000 0.444 104 L N 1.073 122.183 121.223 -0.188 0.000 2.141 104 L HA -0.086 4.246 4.340 -0.013 0.000 0.209 104 L C 1.318 178.094 176.870 -0.156 0.000 1.094 104 L CA 0.375 55.132 54.840 -0.139 0.000 0.763 104 L CB -0.360 41.628 42.059 -0.118 0.000 0.908 104 L HN 0.171 nan 8.230 nan 0.000 0.437 127 V N 3.275 123.202 119.914 0.022 0.000 2.435 127 V HA 0.494 4.606 4.120 -0.013 0.000 0.290 127 V C -1.911 174.216 176.094 0.056 0.000 1.030 127 V CA -1.573 60.739 62.300 0.020 0.000 0.881 127 V CB 1.405 33.224 31.823 -0.006 0.000 0.983 127 V HN 0.465 nan 8.190 nan 0.000 0.445 128 P HA 0.175 nan 4.420 nan 0.000 0.269 128 P C -0.491 176.892 177.300 0.140 0.000 1.215 128 P CA -0.243 62.913 63.100 0.094 0.000 0.780 128 P CB 0.969 32.718 31.700 0.083 0.000 0.898 129 E N 0.453 120.749 120.200 0.160 0.000 2.259 129 E HA 0.306 4.648 4.350 -0.013 0.000 0.281 129 E C -0.586 176.132 176.600 0.197 0.000 1.027 129 E CA -0.775 55.740 56.400 0.190 0.000 0.838 129 E CB 0.798 30.606 29.700 0.179 0.000 1.066 129 E HN 0.263 nan 8.360 nan 0.000 0.401 130 L N 3.978 125.368 121.223 0.277 0.000 2.272 130 L HA 0.330 4.662 4.340 -0.013 0.000 0.289 130 L C -1.040 175.977 176.870 0.244 0.000 1.032 130 L CA -0.023 54.968 54.840 0.252 0.000 0.810 130 L CB 0.498 42.746 42.059 0.314 0.000 1.205 130 L HN 0.349 nan 8.230 nan 0.000 0.422 131 K N 4.822 125.303 120.400 0.135 0.000 2.316 131 K HA 0.465 4.777 4.320 -0.013 0.000 0.251 131 K C -1.335 175.296 176.600 0.050 0.000 0.934 131 K CA -1.116 55.238 56.287 0.111 0.000 0.802 131 K CB 2.411 34.946 32.500 0.059 0.000 1.171 131 K HN 0.448 nan 8.250 nan 0.000 0.426 132 L N 3.458 124.711 121.223 0.049 0.000 2.360 132 L HA 0.236 4.568 4.340 -0.013 0.000 0.276 132 L C -1.039 175.823 176.870 -0.014 0.000 1.121 132 L CA -0.323 54.526 54.840 0.016 0.000 0.845 132 L CB 0.430 42.516 42.059 0.045 0.000 1.143 132 L HN 0.496 nan 8.230 nan 0.000 0.452 133 L N 7.317 128.500 121.223 -0.066 0.000 2.296 133 L HA 0.718 5.050 4.340 -0.013 0.000 0.286 133 L C -0.449 176.345 176.870 -0.127 0.000 1.023 133 L CA -0.073 54.679 54.840 -0.146 0.000 0.812 133 L CB 0.893 42.753 42.059 -0.332 0.000 1.223 133 L HN 0.950 nan 8.230 nan 0.000 0.421 134 C N 1.803 121.033 119.300 -0.118 0.000 3.320 134 C HA 0.944 5.396 4.460 -0.013 0.000 0.335 134 C C 0.442 175.364 174.990 -0.114 0.000 1.430 134 C CA -0.303 58.655 59.018 -0.101 0.000 1.271 134 C CB 0.987 28.673 27.740 -0.090 0.000 1.609 134 C HN 1.118 nan 8.230 nan 0.000 0.457 135 G N -0.091 108.645 108.800 -0.107 0.000 2.537 135 G HA2 0.561 4.514 3.960 -0.013 0.000 0.273 135 G HA3 0.561 4.514 3.960 -0.013 0.000 0.273 135 G C 0.946 175.736 174.900 -0.182 0.000 1.189 135 G CA -0.015 45.011 45.100 -0.123 0.000 0.881 135 G HN 1.892 nan 8.290 nan 0.000 0.535 136 A N 0.387 123.093 122.820 -0.190 0.000 2.024 136 A HA -0.094 4.218 4.320 -0.013 0.000 0.220 136 A C 2.051 179.453 177.584 -0.303 0.000 1.164 136 A CA 2.147 54.082 52.037 -0.171 0.000 0.643 136 A CB -0.421 18.534 19.000 -0.075 0.000 0.806 136 A HN 0.733 nan 8.150 nan 0.000 0.451 137 D N 0.254 120.303 120.400 -0.585 0.000 2.123 137 D HA -0.141 4.491 4.640 -0.013 0.000 0.196 137 D C 1.758 177.895 176.300 -0.271 0.000 0.992 137 D CA 1.620 55.258 54.000 -0.602 0.000 0.833 137 D CB -1.078 39.456 40.800 -0.443 0.000 0.954 137 D HN 0.242 nan 8.370 nan 0.000 0.455 138 V N 0.541 120.307 119.914 -0.247 0.000 2.490 138 V HA -0.206 3.906 4.120 -0.013 0.000 0.250 138 V C 2.621 178.354 176.094 -0.602 0.000 1.061 138 V CA 1.052 63.206 62.300 -0.243 0.000 1.064 138 V CB -0.577 31.144 31.823 -0.169 0.000 0.670 138 V HN 0.123 nan 8.190 nan 0.000 0.461 139 L N 0.240 121.088 121.223 -0.625 0.000 2.083 139 L HA -0.158 4.175 4.340 -0.013 0.000 0.209 139 L C 2.400 178.820 176.870 -0.751 0.000 1.083 139 L CA 2.015 56.345 54.840 -0.850 0.000 0.752 139 L CB -0.716 41.139 42.059 -0.340 0.000 0.899 139 L HN 0.268 nan 8.230 nan 0.000 0.433 140 K N -1.200 118.824 120.400 -0.627 0.000 2.148 140 K HA -0.150 4.162 4.320 -0.013 0.000 0.204 140 K C 1.890 178.303 176.600 -0.312 0.000 1.050 140 K CA 1.571 57.428 56.287 -0.717 0.000 0.942 140 K CB -0.108 32.121 32.500 -0.451 0.000 0.724 140 K HN 0.561 nan 8.250 nan 0.000 0.446 141 T N -1.357 113.095 114.554 -0.170 0.000 3.007 141 T HA -0.089 4.253 4.350 -0.013 0.000 0.270 141 T C 1.564 176.419 174.700 0.258 0.000 1.107 141 T CA 0.469 62.636 62.100 0.112 0.000 1.118 141 T CB -0.333 68.733 68.868 0.330 0.000 0.889 141 T HN 0.027 nan 8.240 nan 0.000 0.506 142 F N 2.279 122.097 119.950 -0.219 0.000 2.269 142 F HA 0.056 4.579 4.527 -0.008 0.000 0.301 142 F C 2.510 178.270 175.800 -0.067 0.000 1.082 142 F CA 0.312 58.131 58.000 -0.302 0.000 1.360 142 F CB -0.972 37.791 39.000 -0.394 0.000 1.041 142 F HN 0.382 nan 8.300 nan 0.000 0.512 143 Q N -0.842 119.024 119.800 0.109 0.000 2.311 143 Q HA -0.029 4.303 4.340 -0.013 0.000 0.203 143 Q C 0.582 176.635 176.000 0.088 0.000 0.954 143 Q CA 0.575 56.415 55.803 0.062 0.000 0.885 143 Q CB -0.320 28.406 28.738 -0.020 0.000 0.963 143 Q HN 0.146 nan 8.270 nan 0.000 0.471 144 T N 4.374 119.008 114.554 0.133 0.000 2.829 144 T HA 0.068 4.410 4.350 -0.013 0.000 0.293 144 T C -2.249 172.522 174.700 0.118 0.000 0.970 144 T CA -0.912 61.262 62.100 0.122 0.000 1.168 144 T CB 0.379 69.337 68.868 0.150 0.000 0.911 144 T HN 0.117 nan 8.240 nan 0.000 0.535 145 P HA 0.006 nan 4.420 nan 0.000 0.264 145 P C 0.271 177.602 177.300 0.052 0.000 1.193 145 P CA -0.069 63.065 63.100 0.057 0.000 0.763 145 P CB 0.347 32.069 31.700 0.035 0.000 0.810 146 N N -0.266 118.463 118.700 0.050 0.000 2.741 146 N HA -0.193 4.539 4.740 -0.013 0.000 0.251 146 N C 0.466 175.994 175.510 0.031 0.000 1.112 146 N CA 0.550 53.619 53.050 0.031 0.000 0.750 146 N CB -1.156 37.337 38.487 0.009 0.000 1.119 146 N HN 0.362 nan 8.380 nan 0.000 0.561 147 L N -1.223 120.048 121.223 0.080 0.000 2.379 147 L HA 0.325 4.657 4.340 -0.013 0.000 0.190 147 L C 0.094 176.976 176.870 0.020 0.000 1.111 147 L CA 1.316 56.184 54.840 0.046 0.000 0.820 147 L CB -0.033 42.116 42.059 0.151 0.000 1.046 147 L HN 0.210 nan 8.230 nan 0.000 0.485 148 W N 1.368 122.707 121.300 0.065 0.000 2.469 148 W HA 0.464 5.115 4.660 -0.014 0.000 0.320 148 W C -0.033 176.452 176.519 -0.056 0.000 1.086 148 W CA -0.592 56.771 57.345 0.031 0.000 1.211 148 W CB 0.644 30.087 29.460 -0.028 0.000 1.298 148 W HN -0.159 nan 8.180 nan 0.000 0.525 149 K N 2.433 122.883 120.400 0.083 0.000 2.322 149 K HA -0.001 4.311 4.320 -0.013 0.000 0.283 149 K C 0.584 177.171 176.600 -0.023 0.000 1.042 149 K CA -0.299 55.935 56.287 -0.088 0.000 0.958 149 K CB 0.941 33.178 32.500 -0.439 0.000 0.984 149 K HN 0.437 nan 8.250 nan 0.000 0.473 150 D N 2.240 122.628 120.400 -0.019 0.000 2.149 150 D HA -0.184 4.448 4.640 -0.013 0.000 0.198 150 D C 1.640 177.936 176.300 -0.008 0.000 0.990 150 D CA 1.337 55.325 54.000 -0.020 0.000 0.839 150 D CB 0.054 40.850 40.800 -0.006 0.000 0.948 150 D HN 0.678 nan 8.370 nan 0.000 0.460 151 A N 0.102 122.929 122.820 0.011 0.000 1.969 151 A HA -0.175 4.138 4.320 -0.013 0.000 0.218 151 A C 1.857 179.538 177.584 0.162 0.000 1.169 151 A CA 1.175 53.252 52.037 0.067 0.000 0.635 151 A CB -0.746 18.303 19.000 0.081 0.000 0.810 151 A HN 0.406 nan 8.150 nan 0.000 0.445 152 H N -0.967 118.111 119.070 0.014 0.000 2.363 152 H HA 0.031 4.578 4.556 -0.014 0.000 0.301 152 H C 1.987 177.288 175.328 -0.045 0.000 1.074 152 H CA 1.095 57.165 56.048 0.036 0.000 1.354 152 H CB -0.023 29.809 29.762 0.116 0.000 1.397 152 H HN 0.423 nan 8.280 nan 0.000 0.516 153 I N 0.962 121.514 120.570 -0.030 0.000 2.208 153 I HA -0.320 3.842 4.170 -0.013 0.000 0.245 153 I C 2.770 178.766 176.117 -0.201 0.000 1.097 153 I CA 1.315 62.399 61.300 -0.359 0.000 1.363 153 I CB -0.214 37.444 38.000 -0.571 0.000 1.051 153 I HN 0.335 nan 8.210 nan 0.000 0.413 154 Q N 0.925 120.658 119.800 -0.112 0.000 2.050 154 Q HA -0.293 4.040 4.340 -0.013 0.000 0.202 154 Q C 2.181 178.084 176.000 -0.162 0.000 0.980 154 Q CA 2.012 57.734 55.803 -0.136 0.000 0.840 154 Q CB -0.098 28.601 28.738 -0.065 0.000 0.898 154 Q HN 0.488 nan 8.270 nan 0.000 0.424 155 E N -0.020 120.147 120.200 -0.055 0.000 2.106 155 E HA -0.179 4.164 4.350 -0.013 0.000 0.192 155 E C 1.974 178.603 176.600 0.047 0.000 0.984 155 E CA 1.009 57.390 56.400 -0.032 0.000 0.806 155 E CB -0.094 29.628 29.700 0.036 0.000 0.750 155 E HN 0.481 nan 8.360 nan 0.000 0.458 156 I N 0.854 121.478 120.570 0.089 0.000 2.142 156 I HA -0.265 3.897 4.170 -0.013 0.000 0.240 156 I C 2.582 178.766 176.117 0.112 0.000 1.078 156 I CA 1.401 62.809 61.300 0.180 0.000 1.343 156 I CB -0.335 37.704 38.000 0.065 0.000 1.046 156 I HN 0.180 nan 8.210 nan 0.000 0.405 157 V N -1.771 118.128 119.914 -0.025 0.000 2.548 157 V HA -0.172 3.941 4.120 -0.013 0.000 0.249 157 V C 2.161 178.183 176.094 -0.120 0.000 1.055 157 V CA 1.727 63.998 62.300 -0.048 0.000 1.065 157 V CB -0.686 31.102 31.823 -0.060 0.000 0.681 157 V HN 0.512 nan 8.190 nan 0.000 0.462 158 E N 0.350 120.385 120.200 -0.274 0.000 2.042 158 E HA -0.118 4.224 4.350 -0.013 0.000 0.189 158 E C 2.060 178.561 176.600 -0.165 0.000 0.974 158 E CA 0.691 56.927 56.400 -0.273 0.000 0.806 158 E CB 0.060 29.477 29.700 -0.472 0.000 0.769 158 E HN 0.439 nan 8.360 nan 0.000 0.451 159 K N -0.554 119.680 120.400 -0.277 0.000 2.314 159 K HA 0.029 4.342 4.320 -0.013 0.000 0.198 159 K C 1.419 177.569 176.600 -0.750 0.000 1.045 159 K CA 0.631 56.600 56.287 -0.530 0.000 0.988 159 K CB 0.166 32.218 32.500 -0.747 0.000 0.783 159 K HN 0.184 nan 8.250 nan 0.000 0.484 160 F N -0.115 119.802 119.950 -0.055 0.000 2.522 160 F HA 0.345 4.864 4.527 -0.013 0.000 0.275 160 F C 1.045 176.860 175.800 0.026 0.000 0.890 160 F CA 0.547 58.533 58.000 -0.023 0.000 1.157 160 F CB 0.041 39.026 39.000 -0.025 0.000 1.117 160 F HN 0.086 nan 8.300 nan 0.000 0.787 161 G N 0.732 109.665 108.800 0.222 0.000 2.428 161 G HA2 0.172 4.124 3.960 -0.013 0.000 0.681 161 G HA3 0.172 4.124 3.960 -0.013 0.000 0.681 161 G C -1.834 173.154 174.900 0.147 0.000 1.340 161 G CA -1.068 44.130 45.100 0.164 0.000 0.915 161 G HN 0.214 nan 8.290 nan 0.000 0.645 162 L N 0.174 121.467 121.223 0.117 0.000 2.408 162 L HA 0.721 5.053 4.340 -0.013 0.000 0.268 162 L C -0.230 176.694 176.870 0.091 0.000 0.986 162 L CA -1.238 53.648 54.840 0.076 0.000 0.820 162 L CB 2.391 44.474 42.059 0.041 0.000 1.303 162 L HN 0.516 nan 8.230 nan 0.000 0.411 163 V N 2.200 122.137 119.914 0.038 0.000 2.407 163 V HA 0.297 4.409 4.120 -0.013 0.000 0.291 163 V C -0.556 175.504 176.094 -0.057 0.000 1.018 163 V CA -0.593 61.719 62.300 0.020 0.000 0.842 163 V CB 1.760 33.573 31.823 -0.017 0.000 0.996 163 V HN 0.855 nan 8.190 nan 0.000 0.426 164 C N 6.655 125.908 119.300 -0.080 0.000 2.322 164 C HA 0.795 5.247 4.460 -0.013 0.000 0.324 164 C C -0.083 174.834 174.990 -0.122 0.000 1.284 164 C CA -0.247 58.706 59.018 -0.109 0.000 1.606 164 C CB 0.682 28.357 27.740 -0.109 0.000 2.251 164 C HN 0.690 nan 8.230 nan 0.000 0.502 165 V N 6.468 126.316 119.914 -0.110 0.000 2.439 165 V HA 0.559 4.671 4.120 -0.013 0.000 0.282 165 V C 1.272 177.318 176.094 -0.080 0.000 1.039 165 V CA 0.159 62.403 62.300 -0.093 0.000 0.913 165 V CB 1.301 33.085 31.823 -0.065 0.000 0.983 165 V HN 1.166 nan 8.190 nan 0.000 0.460 166 G N 4.686 113.445 108.800 -0.068 0.000 2.630 166 G HA2 0.395 4.347 3.960 -0.013 0.000 0.236 166 G HA3 0.395 4.347 3.960 -0.013 0.000 0.236 166 G C -0.217 174.668 174.900 -0.025 0.000 1.248 166 G CA -0.289 44.784 45.100 -0.046 0.000 0.844 166 G HN 0.687 nan 8.290 nan 0.000 0.588 167 R N 0.093 120.597 120.500 0.006 0.000 2.626 167 R HA 0.288 4.620 4.340 -0.013 0.000 0.274 167 R C -0.959 175.421 176.300 0.133 0.000 1.031 167 R CA -0.953 55.175 56.100 0.047 0.000 0.898 167 R CB 2.268 32.565 30.300 -0.006 0.000 1.222 167 R HN 0.388 nan 8.270 nan 0.000 0.455 168 V N 2.495 122.469 119.914 0.099 0.000 2.720 168 V HA 0.044 4.156 4.120 -0.013 0.000 0.307 168 V C 1.407 177.562 176.094 0.101 0.000 1.071 168 V CA 2.274 64.619 62.300 0.075 0.000 1.199 168 V CB 0.655 32.501 31.823 0.039 0.000 0.900 168 V HN 1.228 nan 8.190 nan 0.000 0.494 169 S N 2.285 117.991 115.700 0.010 0.000 2.765 169 S HA -0.220 4.242 4.470 -0.013 0.000 0.266 169 S C 0.143 174.594 174.600 -0.248 0.000 1.302 169 S CA 1.247 59.384 58.200 -0.105 0.000 1.274 169 S CB -1.932 nan 63.200 nan 0.000 1.559 169 S HN 1.001 nan 8.310 nan 0.000 0.658 170 H N 0.157 119.222 119.070 -0.008 0.000 2.529 170 H HA 0.666 5.212 4.556 -0.017 0.000 0.348 170 H C -0.689 174.509 175.328 -0.217 0.000 1.152 170 H CA -0.264 55.771 56.048 -0.021 0.000 1.202 170 H CB 1.584 31.395 29.762 0.082 0.000 1.562 170 H HN 0.324 nan 8.280 nan 0.000 0.515 171 D N 2.758 122.882 120.400 -0.461 0.000 2.441 171 D HA 0.249 4.881 4.640 -0.013 0.000 0.287 171 D C -1.963 173.841 176.300 -0.827 0.000 1.198 171 D CA -2.071 51.626 54.000 -0.504 0.000 0.894 171 D CB 0.971 41.547 40.800 -0.374 0.000 1.070 171 D HN 0.240 nan 8.370 nan 0.000 0.499 172 P HA -0.225 nan 4.420 nan 0.000 0.216 172 P C 1.025 178.212 177.300 -0.187 0.000 1.154 172 P CA 1.365 64.304 63.100 -0.269 0.000 0.865 172 P CB 0.284 31.917 31.700 -0.112 0.000 0.789 173 K N -0.995 119.304 120.400 -0.169 0.000 2.063 173 K HA -0.088 4.224 4.320 -0.013 0.000 0.208 173 K C 2.377 178.925 176.600 -0.087 0.000 1.048 173 K CA 1.689 57.917 56.287 -0.098 0.000 0.928 173 K CB -1.069 31.383 32.500 -0.080 0.000 0.713 173 K HN 0.197 nan 8.250 nan 0.000 0.442 174 G N 0.301 109.007 108.800 -0.156 0.000 2.408 174 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.217 174 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.217 174 G C 1.105 176.026 174.900 0.036 0.000 1.150 174 G CA 0.522 45.572 45.100 -0.085 0.000 0.776 174 G HN 0.152 nan 8.290 nan 0.000 0.542 175 Y N 0.815 121.111 120.300 -0.007 0.000 2.165 175 Y HA -0.040 4.502 4.550 -0.014 0.000 0.286 175 Y C 2.720 178.619 175.900 -0.001 0.000 1.155 175 Y CA 0.109 58.206 58.100 -0.006 0.000 1.164 175 Y CB -0.828 37.614 38.460 -0.029 0.000 0.978 175 Y HN 0.151 nan 8.280 nan 0.000 0.513 176 I N -0.463 120.194 120.570 0.146 0.000 2.202 176 I HA -0.295 3.867 4.170 -0.013 0.000 0.242 176 I C 2.561 178.713 176.117 0.058 0.000 1.091 176 I CA 1.257 62.604 61.300 0.079 0.000 1.368 176 I CB -0.624 37.394 38.000 0.029 0.000 1.058 176 I HN 0.137 nan 8.210 nan 0.000 0.410 177 A N 0.257 123.102 122.820 0.043 0.000 1.972 177 A HA -0.205 4.107 4.320 -0.013 0.000 0.219 177 A C 2.071 179.682 177.584 0.044 0.000 1.169 177 A CA 1.593 53.650 52.037 0.032 0.000 0.635 177 A CB -0.525 18.485 19.000 0.017 0.000 0.810 177 A HN 0.495 nan 8.150 nan 0.000 0.446 178 E N -0.359 119.881 120.200 0.067 0.000 2.478 178 E HA 0.062 4.404 4.350 -0.013 0.000 0.194 178 E C 0.198 176.837 176.600 0.066 0.000 1.045 178 E CA 0.206 56.646 56.400 0.068 0.000 0.868 178 E CB 0.165 29.918 29.700 0.089 0.000 0.885 178 E HN 0.372 nan 8.360 nan 0.000 0.505 179 S N 0.970 116.712 115.700 0.071 0.000 2.438 179 S HA 0.219 4.681 4.470 -0.013 0.000 0.316 179 S C -2.104 172.528 174.600 0.053 0.000 1.084 179 S CA -2.036 56.203 58.200 0.065 0.000 1.107 179 S CB 1.169 64.419 63.200 0.084 0.000 0.981 179 S HN -0.227 nan 8.310 nan 0.000 0.466 180 P HA -0.077 nan 4.420 nan 0.000 0.215 180 P C 1.272 178.602 177.300 0.050 0.000 1.153 180 P CA 1.122 64.244 63.100 0.037 0.000 0.853 180 P CB 0.082 31.802 31.700 0.032 0.000 0.788 181 I N -1.413 119.197 120.570 0.066 0.000 2.179 181 I HA -0.235 3.927 4.170 -0.013 0.000 0.242 181 I C 2.279 178.484 176.117 0.146 0.000 1.088 181 I CA 1.433 62.801 61.300 0.113 0.000 1.357 181 I CB -0.727 37.311 38.000 0.063 0.000 1.051 181 I HN -0.096 nan 8.210 nan 0.000 0.409 182 L N 0.135 121.413 121.223 0.092 0.000 2.046 182 L HA -0.207 4.125 4.340 -0.013 0.000 0.208 182 L C 2.787 179.679 176.870 0.038 0.000 1.077 182 L CA 1.316 56.204 54.840 0.079 0.000 0.747 182 L CB -0.701 41.411 42.059 0.088 0.000 0.896 182 L HN 0.246 nan 8.230 nan 0.000 0.432 183 R N 0.373 120.891 120.500 0.029 0.000 2.091 183 R HA -0.213 4.119 4.340 -0.013 0.000 0.238 183 R C 2.403 178.681 176.300 -0.037 0.000 1.136 183 R CA 1.697 57.798 56.100 0.001 0.000 0.959 183 R CB -0.214 30.092 30.300 0.011 0.000 0.856 183 R HN 0.283 nan 8.270 nan 0.000 0.437 184 M N -0.236 119.329 119.600 -0.057 0.000 2.213 184 M HA -0.154 4.319 4.480 -0.013 0.000 0.263 184 M C 0.392 176.473 176.300 -0.365 0.000 1.062 184 M CA 1.657 56.843 55.300 -0.190 0.000 1.105 184 M CB 0.159 32.614 32.600 -0.242 0.000 1.385 184 M HN 0.249 nan 8.290 nan 0.000 0.417 185 H N -0.003 118.986 119.070 -0.135 0.000 2.469 185 H HA 0.127 4.675 4.556 -0.014 0.000 0.286 185 H C 1.234 176.177 175.328 -0.641 0.000 1.106 185 H CA 0.098 55.897 56.048 -0.415 0.000 1.055 185 H CB -0.028 29.617 29.762 -0.194 0.000 1.618 185 H HN 0.655 nan 8.280 nan 0.000 0.559 186 Q N 0.820 120.405 119.800 -0.357 0.000 2.234 186 Q HA -0.174 4.158 4.340 -0.013 0.000 0.206 186 Q C 1.452 177.292 176.000 -0.268 0.000 0.980 186 Q CA 1.399 57.064 55.803 -0.229 0.000 0.869 186 Q CB -0.522 28.164 28.738 -0.087 0.000 0.912 186 Q HN 0.633 nan 8.270 nan 0.000 0.436 187 H N 0.158 119.221 119.070 -0.011 0.000 2.489 187 H HA 0.024 4.573 4.556 -0.012 0.000 0.293 187 H C 0.552 175.840 175.328 -0.067 0.000 1.066 187 H CA 1.090 57.129 56.048 -0.014 0.000 1.305 187 H CB -0.345 29.437 29.762 0.033 0.000 1.386 187 H HN 0.480 nan 8.280 nan 0.000 0.551 188 N N 0.356 118.909 118.700 -0.246 0.000 2.268 188 N HA 0.206 4.938 4.740 -0.013 0.000 0.204 188 N C -0.462 174.893 175.510 -0.258 0.000 1.124 188 N CA -0.158 52.834 53.050 -0.095 0.000 0.838 188 N CB 0.592 39.091 38.487 0.021 0.000 0.994 188 N HN 0.189 nan 8.380 nan 0.000 0.489 189 I N 1.159 121.491 120.570 -0.397 0.000 2.389 189 I HA 0.200 4.362 4.170 -0.013 0.000 0.288 189 I C -0.568 175.267 176.117 -0.470 0.000 0.999 189 I CA -0.669 60.451 61.300 -0.301 0.000 1.129 189 I CB 1.207 39.122 38.000 -0.142 0.000 1.288 189 I HN 0.039 nan 8.210 nan 0.000 0.444 190 H N 7.401 126.469 119.070 -0.003 0.000 2.595 190 H HA 0.410 4.957 4.556 -0.014 0.000 0.313 190 H C -0.669 174.583 175.328 -0.126 0.000 1.023 190 H CA -0.628 55.431 56.048 0.019 0.000 1.218 190 H CB 1.730 31.531 29.762 0.065 0.000 1.403 190 H HN 0.362 nan 8.280 nan 0.000 0.477 191 L N 2.986 124.145 121.223 -0.105 0.000 2.261 191 L HA 0.414 4.747 4.340 -0.013 0.000 0.289 191 L C 0.559 177.114 176.870 -0.526 0.000 1.059 191 L CA -0.656 54.055 54.840 -0.215 0.000 0.816 191 L CB 0.709 42.701 42.059 -0.112 0.000 1.191 191 L HN 0.522 nan 8.230 nan 0.000 0.431 192 A N 4.997 127.503 122.820 -0.523 0.000 2.292 192 A HA 0.546 4.858 4.320 -0.013 0.000 0.319 192 A C -0.443 177.018 177.584 -0.205 0.000 1.206 192 A CA -0.592 51.106 52.037 -0.566 0.000 0.835 192 A CB 1.035 19.826 19.000 -0.348 0.000 1.164 192 A HN 0.673 nan 8.150 nan 0.000 0.505 193 K N 1.914 122.257 120.400 -0.095 0.000 2.292 193 K HA 0.372 4.684 4.320 -0.013 0.000 0.257 193 K C -0.978 175.625 176.600 0.005 0.000 0.940 193 K CA -0.271 55.995 56.287 -0.035 0.000 0.811 193 K CB 1.376 33.866 32.500 -0.016 0.000 1.120 193 K HN 0.829 nan 8.250 nan 0.000 0.428 194 E N 5.468 125.670 120.200 0.003 0.000 2.114 194 E HA 0.269 4.612 4.350 -0.013 0.000 0.266 194 E C -2.081 174.527 176.600 0.015 0.000 0.896 194 E CA -2.165 54.246 56.400 0.018 0.000 0.750 194 E CB 1.212 30.924 29.700 0.020 0.000 1.121 194 E HN 0.318 nan 8.360 nan 0.000 0.413 195 P HA -0.053 nan 4.420 nan 0.000 0.250 195 P C -0.630 176.677 177.300 0.011 0.000 1.239 195 P CA 0.372 63.480 63.100 0.014 0.000 0.756 195 P CB 0.073 31.783 31.700 0.016 0.000 1.013 196 V N -0.371 119.551 119.914 0.013 0.000 2.713 196 V HA 0.273 4.385 4.120 -0.013 0.000 0.307 196 V C 0.285 176.384 176.094 0.009 0.000 1.052 196 V CA -0.674 61.633 62.300 0.012 0.000 0.967 196 V CB 1.888 33.722 31.823 0.018 0.000 1.019 196 V HN -0.148 nan 8.190 nan 0.000 0.459 197 Q N 2.727 122.531 119.800 0.005 0.000 2.398 197 Q HA 0.383 4.715 4.340 -0.013 0.000 0.251 197 Q C -0.624 175.377 176.000 0.001 0.000 0.999 197 Q CA -0.056 55.748 55.803 0.002 0.000 0.874 197 Q CB 0.471 29.207 28.738 -0.003 0.000 1.215 197 Q HN 0.659 nan 8.270 nan 0.000 0.470 198 N N 3.123 121.825 118.700 0.003 0.000 2.765 198 N HA 0.119 4.851 4.740 -0.013 0.000 0.277 198 N C -1.549 173.957 175.510 -0.006 0.000 1.750 198 N CA -0.172 52.878 53.050 0.000 0.000 0.827 198 N CB 0.762 39.255 38.487 0.009 0.000 1.200 198 N HN 0.443 nan 8.380 nan 0.000 0.494 199 E N 1.769 121.962 120.200 -0.011 0.000 2.136 199 E HA 0.279 4.621 4.350 -0.013 0.000 0.246 199 E C -0.188 176.396 176.600 -0.028 0.000 1.017 199 E CA -0.152 56.241 56.400 -0.012 0.000 0.883 199 E CB 0.797 30.495 29.700 -0.004 0.000 1.199 199 E HN 0.453 nan 8.360 nan 0.000 0.447 200 I N 2.061 122.615 120.570 -0.028 0.000 2.382 200 I HA 0.115 4.277 4.170 -0.013 0.000 0.285 200 I C 0.545 176.656 176.117 -0.010 0.000 1.007 200 I CA -0.732 60.556 61.300 -0.020 0.000 1.142 200 I CB 1.437 39.432 38.000 -0.009 0.000 1.289 200 I HN 0.128 nan 8.210 nan 0.000 0.453 201 S N 4.458 120.177 115.700 0.032 0.000 2.562 201 S HA 0.464 4.926 4.470 -0.013 0.000 0.275 201 S C 1.085 175.719 174.600 0.058 0.000 1.281 201 S CA -0.206 58.020 58.200 0.043 0.000 1.045 201 S CB 2.010 65.248 63.200 0.063 0.000 0.962 201 S HN 0.712 nan 8.310 nan 0.000 0.503 202 A N 3.099 125.931 122.820 0.021 0.000 2.015 202 A HA 0.032 4.344 4.320 -0.013 0.000 0.219 202 A C 2.133 179.701 177.584 -0.028 0.000 1.163 202 A CA 1.789 53.827 52.037 0.000 0.000 0.646 202 A CB -1.582 17.449 19.000 0.052 0.000 0.806 202 A HN 0.889 nan 8.150 nan 0.000 0.448 203 T N -1.432 113.132 114.554 0.016 0.000 2.708 203 T HA -0.181 4.161 4.350 -0.013 0.000 0.266 203 T C 1.785 176.487 174.700 0.002 0.000 1.037 203 T CA 1.728 63.832 62.100 0.006 0.000 1.146 203 T CB -0.429 68.461 68.868 0.037 0.000 0.865 203 T HN 0.629 nan 8.240 nan 0.000 0.435 204 Y N 1.835 122.113 120.300 -0.038 0.000 2.181 204 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 204 Y C 2.023 177.892 175.900 -0.051 0.000 1.146 204 Y CA 0.822 58.902 58.100 -0.034 0.000 1.164 204 Y CB -0.480 37.966 38.460 -0.024 0.000 0.982 204 Y HN 0.045 nan 8.280 nan 0.000 0.515 205 I N 0.936 121.406 120.570 -0.166 0.000 2.118 205 I HA -0.350 3.812 4.170 -0.013 0.000 0.241 205 I C 2.485 178.402 176.117 -0.333 0.000 1.070 205 I CA 1.726 62.879 61.300 -0.245 0.000 1.327 205 I CB -1.393 36.530 38.000 -0.129 0.000 1.034 205 I HN 0.323 nan 8.210 nan 0.000 0.405 206 R N -0.112 120.192 120.500 -0.328 0.000 2.091 206 R HA -0.192 4.141 4.340 -0.013 0.000 0.238 206 R C 2.392 178.571 176.300 -0.202 0.000 1.136 206 R CA 1.540 57.435 56.100 -0.342 0.000 0.959 206 R CB -0.422 29.693 30.300 -0.307 0.000 0.856 206 R HN 0.350 nan 8.270 nan 0.000 0.437 207 R N 0.739 121.110 120.500 -0.214 0.000 2.075 207 R HA -0.095 4.237 4.340 -0.013 0.000 0.232 207 R C 2.206 178.369 176.300 -0.228 0.000 1.126 207 R CA 1.460 57.456 56.100 -0.172 0.000 0.963 207 R CB -0.229 29.988 30.300 -0.137 0.000 0.858 207 R HN 0.215 nan 8.270 nan 0.000 0.435 208 A N 1.131 123.694 122.820 -0.430 0.000 1.877 208 A HA -0.139 4.173 4.320 -0.013 0.000 0.216 208 A C 2.200 179.673 177.584 -0.186 0.000 1.186 208 A CA 1.333 53.143 52.037 -0.378 0.000 0.620 208 A CB -0.626 18.005 19.000 -0.615 0.000 0.822 208 A HN 0.362 nan 8.150 nan 0.000 0.443 209 L N -0.666 120.457 121.223 -0.166 0.000 2.046 209 L HA -0.147 4.186 4.340 -0.013 0.000 0.208 209 L C 2.774 179.632 176.870 -0.021 0.000 1.077 209 L CA 1.113 55.916 54.840 -0.062 0.000 0.747 209 L CB -0.696 41.351 42.059 -0.020 0.000 0.896 209 L HN 0.503 nan 8.230 nan 0.000 0.432 210 G N -1.207 107.579 108.800 -0.024 0.000 2.471 210 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.219 210 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.219 210 G C 1.412 176.304 174.900 -0.014 0.000 1.125 210 G CA 0.196 45.297 45.100 0.001 0.000 0.775 210 G HN 0.426 nan 8.290 nan 0.000 0.548 211 Q N -0.573 119.206 119.800 -0.035 0.000 2.320 211 Q HA 0.288 4.620 4.340 -0.013 0.000 0.201 211 Q C 1.600 177.589 176.000 -0.018 0.000 0.910 211 Q CA 0.198 55.986 55.803 -0.025 0.000 0.946 211 Q CB 0.493 29.213 28.738 -0.031 0.000 1.062 211 Q HN 0.444 nan 8.270 nan 0.000 0.503 212 G N 1.212 110.001 108.800 -0.019 0.000 2.143 212 G HA2 -0.304 3.649 3.960 -0.013 0.000 0.248 212 G HA3 -0.304 3.649 3.960 -0.013 0.000 0.248 212 G C -0.034 174.859 174.900 -0.012 0.000 0.991 212 G CA 0.095 45.188 45.100 -0.012 0.000 0.689 212 G HN 0.337 nan 8.290 nan 0.000 0.522 213 Q N -0.037 119.750 119.800 -0.023 0.000 2.256 213 Q HA 0.584 4.916 4.340 -0.013 0.000 0.232 213 Q C 0.600 176.593 176.000 -0.013 0.000 0.965 213 Q CA 0.060 55.856 55.803 -0.011 0.000 0.908 213 Q CB 1.319 30.050 28.738 -0.012 0.000 1.209 213 Q HN 0.296 nan 8.270 nan 0.000 0.489 214 S N -0.134 115.573 115.700 0.012 0.000 2.580 214 S HA 0.233 4.695 4.470 -0.013 0.000 0.274 214 S C 0.278 174.889 174.600 0.019 0.000 1.329 214 S CA -0.578 57.628 58.200 0.010 0.000 1.036 214 S CB 0.586 63.803 63.200 0.030 0.000 0.919 214 S HN 0.518 nan 8.310 nan 0.000 0.515 215 V N 1.799 121.710 119.914 -0.005 0.000 3.166 215 V HA 0.490 4.602 4.120 -0.013 0.000 0.332 215 V C 0.328 176.411 176.094 -0.018 0.000 1.434 215 V CA -0.639 61.669 62.300 0.014 0.000 1.121 215 V CB -0.739 31.073 31.823 -0.018 0.000 1.062 215 V HN 0.785 nan 8.190 nan 0.000 0.489 216 K N 0.647 120.995 120.400 -0.086 0.000 2.436 216 K HA 0.166 4.478 4.320 -0.013 0.000 0.275 216 K C 0.221 176.679 176.600 -0.238 0.000 0.999 216 K CA 0.444 56.541 56.287 -0.316 0.000 0.980 216 K CB 0.076 32.263 32.500 -0.522 0.000 0.919 216 K HN 0.417 nan 8.250 nan 0.000 0.484 217 Y N 0.144 120.465 120.300 0.035 0.000 4.929 217 Y HA -0.303 4.238 4.550 -0.015 0.000 0.253 217 Y C 0.614 176.534 175.900 0.033 0.000 0.946 217 Y CA 0.821 58.941 58.100 0.032 0.000 1.905 217 Y CB -1.939 36.539 38.460 0.029 0.000 1.400 217 Y HN 0.554 nan 8.280 nan 0.000 0.531 218 L N -0.431 120.858 121.223 0.111 0.000 2.500 218 L HA 0.310 4.642 4.340 -0.013 0.000 0.219 218 L C 1.013 177.912 176.870 0.049 0.000 1.057 218 L CA 0.683 55.575 54.840 0.086 0.000 0.854 218 L CB 0.423 42.538 42.059 0.094 0.000 1.078 218 L HN 0.269 nan 8.230 nan 0.000 0.480 219 I N -3.870 116.718 120.570 0.029 0.000 2.934 219 I HA 0.568 4.730 4.170 -0.013 0.000 0.306 219 I C -2.758 173.366 176.117 0.012 0.000 1.110 219 I CA -2.577 58.739 61.300 0.027 0.000 1.019 219 I CB 1.922 39.939 38.000 0.029 0.000 1.227 219 I HN -0.282 nan 8.210 nan 0.000 0.434 220 P HA 0.081 nan 4.420 nan 0.000 0.266 220 P C -0.268 177.028 177.300 -0.007 0.000 1.195 220 P CA 0.123 63.228 63.100 0.008 0.000 0.768 220 P CB 0.501 32.207 31.700 0.009 0.000 0.838 221 D N 2.363 122.749 120.400 -0.024 0.000 2.158 221 D HA -0.198 4.434 4.640 -0.013 0.000 0.197 221 D C 1.874 178.178 176.300 0.006 0.000 0.995 221 D CA 1.937 55.917 54.000 -0.033 0.000 0.846 221 D CB -0.500 40.280 40.800 -0.033 0.000 0.941 221 D HN 0.388 nan 8.370 nan 0.000 0.456 222 A N 0.441 123.272 122.820 0.018 0.000 1.972 222 A HA -0.112 4.200 4.320 -0.013 0.000 0.219 222 A C 2.521 180.150 177.584 0.075 0.000 1.169 222 A CA 1.016 53.078 52.037 0.041 0.000 0.635 222 A CB -0.489 18.524 19.000 0.021 0.000 0.810 222 A HN 0.163 nan 8.150 nan 0.000 0.446 223 V N 0.084 120.033 119.914 0.059 0.000 2.379 223 V HA -0.223 3.889 4.120 -0.013 0.000 0.245 223 V C 2.375 178.553 176.094 0.141 0.000 1.044 223 V CA 1.831 64.189 62.300 0.097 0.000 1.036 223 V CB -0.658 31.207 31.823 0.070 0.000 0.664 223 V HN 0.572 nan 8.190 nan 0.000 0.453 224 I N 0.149 120.769 120.570 0.082 0.000 2.264 224 I HA -0.251 3.911 4.170 -0.013 0.000 0.248 224 I C 2.537 178.703 176.117 0.081 0.000 1.111 224 I CA 1.817 63.157 61.300 0.068 0.000 1.382 224 I CB -0.656 37.348 38.000 0.005 0.000 1.060 224 I HN 0.312 nan 8.210 nan 0.000 0.418 225 T N -0.215 114.388 114.554 0.083 0.000 2.708 225 T HA -0.253 4.089 4.350 -0.013 0.000 0.266 225 T C 1.796 176.570 174.700 0.124 0.000 1.037 225 T CA 1.547 63.693 62.100 0.078 0.000 1.146 225 T CB -0.452 68.459 68.868 0.072 0.000 0.865 225 T HN 0.347 nan 8.240 nan 0.000 0.435 226 Y N 1.366 121.712 120.300 0.078 0.000 2.181 226 Y HA -0.105 4.437 4.550 -0.013 0.000 0.288 226 Y C 2.077 178.070 175.900 0.155 0.000 1.146 226 Y CA 1.014 59.204 58.100 0.150 0.000 1.164 226 Y CB -0.412 38.100 38.460 0.087 0.000 0.982 226 Y HN 0.160 nan 8.280 nan 0.000 0.515 227 I N 0.328 121.039 120.570 0.234 0.000 2.163 227 I HA -0.358 3.805 4.170 -0.013 0.000 0.243 227 I C 2.598 178.720 176.117 0.009 0.000 1.085 227 I CA 1.950 63.329 61.300 0.132 0.000 1.347 227 I CB -0.426 37.704 38.000 0.217 0.000 1.044 227 I HN 0.194 nan 8.210 nan 0.000 0.408 228 K N 0.793 121.199 120.400 0.010 0.000 2.025 228 K HA -0.219 4.093 4.320 -0.013 0.000 0.207 228 K C 1.641 178.178 176.600 -0.105 0.000 1.049 228 K CA 1.901 58.168 56.287 -0.034 0.000 0.933 228 K CB -0.057 32.431 32.500 -0.020 0.000 0.714 228 K HN 0.182 nan 8.250 nan 0.000 0.438 229 D N -0.044 120.268 120.400 -0.148 0.000 2.218 229 D HA -0.133 4.499 4.640 -0.013 0.000 0.204 229 D C 1.090 177.069 176.300 -0.535 0.000 0.976 229 D CA 1.083 54.899 54.000 -0.307 0.000 0.853 229 D CB 0.015 40.621 40.800 -0.323 0.000 0.939 229 D HN 0.412 nan 8.370 nan 0.000 0.481 230 H N -1.204 117.651 119.070 -0.358 0.000 2.592 230 H HA 0.296 4.844 4.556 -0.013 0.000 0.279 230 H C 0.895 176.050 175.328 -0.288 0.000 1.089 230 H CA 0.343 56.166 56.048 -0.376 0.000 1.150 230 H CB 0.750 30.120 29.762 -0.652 0.000 1.575 230 H HN 0.036 nan 8.280 nan 0.000 0.547 231 G N 2.169 110.883 108.800 -0.143 0.000 2.366 231 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.299 231 G HA3 -0.280 3.672 3.960 -0.013 0.000 0.299 231 G C 0.155 174.971 174.900 -0.139 0.000 1.020 231 G CA 0.184 45.217 45.100 -0.111 0.000 1.026 231 G HN 0.278 nan 8.290 nan 0.000 0.512 232 L N -1.077 120.037 121.223 -0.181 0.000 2.421 232 L HA 0.475 4.807 4.340 -0.013 0.000 0.263 232 L C 1.307 178.063 176.870 -0.190 0.000 1.122 232 L CA -1.164 53.471 54.840 -0.342 0.000 0.804 232 L CB 0.551 42.279 42.059 -0.552 0.000 1.150 232 L HN 0.351 nan 8.230 nan 0.000 0.457 233 Y N -0.716 119.576 120.300 -0.014 0.000 3.589 233 Y HA -0.216 4.328 4.550 -0.009 0.000 0.218 233 Y C 0.801 176.689 175.900 -0.020 0.000 1.234 233 Y CA 0.456 58.550 58.100 -0.010 0.000 1.576 233 Y CB -2.735 35.720 38.460 -0.009 0.000 1.487 233 Y HN 0.697 nan 8.280 nan 0.000 0.616 234 T N -2.187 112.398 114.554 0.051 0.000 2.889 234 T HA 0.692 5.034 4.350 -0.013 0.000 0.291 234 T C 0.697 175.416 174.700 0.031 0.000 0.995 234 T CA -0.422 61.696 62.100 0.030 0.000 1.092 234 T CB 1.834 70.700 68.868 -0.004 0.000 0.954 234 T HN 0.645 nan 8.240 nan 0.000 0.506 235 K N 0.000 120.414 120.400 0.023 0.000 2.780 235 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 235 K CA 0.000 56.298 56.287 0.018 0.000 0.838 235 K CB 0.000 32.505 32.500 0.009 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543