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 1nuu_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLRXXXXXX XXXXXXXXXX XXXXVPELKL LCGADVLKTF QTPNLWKDAH DATA SEQUENCE IQEIVEKFGL VCVGRVSHDP KGYIAESPIL RMHQHNIHLA KEPVQNEISA DATA SEQUENCE TYIRRALGQG QSVKYLIPDA VITYIKDHGL YT 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 0.000 174.561 174.600 -0.065 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 4 R N 0.783 121.240 120.500 -0.071 0.000 2.539 4 R HA 0.460 4.789 4.340 -0.017 0.000 0.275 4 R C -0.303 175.963 176.300 -0.057 0.000 1.077 4 R CA -0.363 55.683 56.100 -0.090 0.000 1.097 4 R CB 0.383 30.633 30.300 -0.084 0.000 1.018 4 R HN 0.627 nan 8.270 nan 0.000 0.483 5 I N 4.167 124.689 120.570 -0.080 0.000 2.416 5 I HA 0.149 4.309 4.170 -0.017 0.000 0.288 5 I C -1.984 174.213 176.117 0.133 0.000 1.051 5 I CA -2.232 59.078 61.300 0.017 0.000 1.375 5 I CB 1.154 39.149 38.000 -0.009 0.000 1.407 5 I HN 0.210 nan 8.210 nan 0.000 0.516 6 P HA 0.145 nan 4.420 nan 0.000 0.271 6 P C -0.913 176.484 177.300 0.162 0.000 1.220 6 P CA -0.017 63.155 63.100 0.121 0.000 0.768 6 P CB 0.824 32.575 31.700 0.086 0.000 0.848 7 V N 4.476 124.482 119.914 0.154 0.000 2.789 7 V HA 0.412 4.522 4.120 -0.017 0.000 0.311 7 V C -0.167 176.004 176.094 0.128 0.000 1.073 7 V CA -0.711 61.667 62.300 0.131 0.000 0.921 7 V CB 2.641 34.504 31.823 0.066 0.000 1.009 7 V HN 0.168 nan 8.190 nan 0.000 0.426 8 V N 5.271 125.263 119.914 0.130 0.000 2.540 8 V HA 0.518 4.628 4.120 -0.017 0.000 0.302 8 V C -0.454 175.724 176.094 0.139 0.000 1.035 8 V CA -0.517 61.873 62.300 0.150 0.000 0.873 8 V CB 1.828 33.726 31.823 0.126 0.000 0.992 8 V HN 0.637 nan 8.190 nan 0.000 0.428 9 L N 5.504 126.850 121.223 0.205 0.000 2.282 9 L HA 0.585 4.915 4.340 -0.017 0.000 0.288 9 L C -0.700 176.272 176.870 0.170 0.000 1.033 9 L CA -0.582 54.360 54.840 0.169 0.000 0.807 9 L CB 1.584 43.783 42.059 0.233 0.000 1.209 9 L HN 0.458 nan 8.230 nan 0.000 0.423 10 L N 3.936 125.195 121.223 0.059 0.000 2.305 10 L HA 0.757 5.087 4.340 -0.017 0.000 0.284 10 L C -0.295 176.598 176.870 0.038 0.000 1.013 10 L CA -0.159 54.697 54.840 0.026 0.000 0.819 10 L CB 1.440 43.461 42.059 -0.064 0.000 1.227 10 L HN 0.633 nan 8.230 nan 0.000 0.417 11 A N 5.022 127.922 122.820 0.133 0.000 2.273 11 A HA 0.642 4.952 4.320 -0.017 0.000 0.315 11 A C -0.602 177.158 177.584 0.293 0.000 1.256 11 A CA -0.451 51.685 52.037 0.165 0.000 0.851 11 A CB 0.435 19.564 19.000 0.214 0.000 1.172 11 A HN 0.778 nan 8.150 nan 0.000 0.508 12 C N 1.995 121.421 119.300 0.209 0.000 2.358 12 C HA 0.961 5.410 4.460 -0.017 0.000 0.342 12 C C 0.974 176.008 174.990 0.073 0.000 1.234 12 C CA 0.666 59.807 59.018 0.206 0.000 1.969 12 C CB 0.555 28.375 27.740 0.134 0.000 2.346 12 C HN 1.266 nan 8.230 nan 0.000 0.525 13 G N 1.599 110.365 108.800 -0.057 0.000 2.342 13 G HA2 0.370 4.320 3.960 -0.017 0.000 0.297 13 G HA3 0.370 4.320 3.960 -0.017 0.000 0.297 13 G C 0.277 174.847 174.900 -0.551 0.000 1.313 13 G CA 0.030 44.798 45.100 -0.554 0.000 0.830 13 G HN 0.462 nan 8.290 nan 0.000 0.506 14 S N -1.005 114.380 115.700 -0.526 0.000 2.357 14 S HA 0.133 4.592 4.470 -0.017 0.000 0.221 14 S C 0.817 175.338 174.600 -0.131 0.000 1.031 14 S CA 1.169 59.244 58.200 -0.207 0.000 0.982 14 S CB -0.524 62.636 63.200 -0.067 0.000 0.853 14 S HN 0.944 nan 8.310 nan 0.000 0.458 15 F N 1.438 121.330 119.950 -0.097 0.000 2.797 15 F HA -0.181 4.335 4.527 -0.019 0.000 0.273 15 F C 0.272 176.095 175.800 0.039 0.000 1.020 15 F CA -0.010 57.917 58.000 -0.121 0.000 0.961 15 F CB -1.833 37.082 39.000 -0.141 0.000 1.020 15 F HN 0.162 nan 8.300 nan 0.000 0.840 16 N N 1.792 120.591 118.700 0.164 0.000 2.886 16 N HA 0.348 5.077 4.740 -0.017 0.000 0.285 16 N C -2.565 172.995 175.510 0.084 0.000 1.706 16 N CA -1.892 51.278 53.050 0.199 0.000 0.904 16 N CB 1.039 39.626 38.487 0.166 0.000 1.224 16 N HN 0.071 nan 8.380 nan 0.000 0.488 17 P HA 0.291 nan 4.420 nan 0.000 0.286 17 P C 0.020 177.489 177.300 0.283 0.000 1.292 17 P CA -0.750 62.480 63.100 0.217 0.000 0.842 17 P CB 1.654 33.480 31.700 0.210 0.000 1.207 18 I N 0.753 121.502 120.570 0.298 0.000 2.813 18 I HA 0.134 4.294 4.170 -0.017 0.000 0.287 18 I C 0.404 176.731 176.117 0.351 0.000 1.196 18 I CA 0.941 62.505 61.300 0.440 0.000 1.421 18 I CB 0.505 38.619 38.000 0.190 0.000 1.365 18 I HN 0.529 nan 8.210 nan 0.000 0.591 19 T N 2.162 116.962 114.554 0.409 0.000 2.888 19 T HA 0.383 4.722 4.350 -0.017 0.000 0.288 19 T C 0.735 175.471 174.700 0.060 0.000 1.063 19 T CA -0.824 61.323 62.100 0.079 0.000 1.010 19 T CB 1.187 69.971 68.868 -0.141 0.000 1.214 19 T HN 0.569 nan 8.240 nan 0.000 0.533 20 N N 0.208 118.926 118.700 0.029 0.000 2.289 20 N HA -0.037 4.692 4.740 -0.017 0.000 0.184 20 N C 1.718 177.253 175.510 0.042 0.000 1.016 20 N CA 1.016 54.094 53.050 0.047 0.000 0.872 20 N CB -0.525 37.993 38.487 0.051 0.000 0.973 20 N HN 0.503 nan 8.380 nan 0.000 0.433 21 M N -0.089 119.494 119.600 -0.030 0.000 2.132 21 M HA -0.068 4.402 4.480 -0.017 0.000 0.263 21 M C 1.731 178.062 176.300 0.051 0.000 1.065 21 M CA 1.352 56.632 55.300 -0.034 0.000 1.122 21 M CB -1.477 31.047 32.600 -0.127 0.000 1.365 21 M HN 0.305 nan 8.290 nan 0.000 0.411 22 H N 0.058 119.217 119.070 0.147 0.000 2.352 22 H HA -0.087 4.464 4.556 -0.009 0.000 0.299 22 H C 2.217 177.703 175.328 0.264 0.000 1.097 22 H CA 1.233 57.419 56.048 0.231 0.000 1.311 22 H CB -0.124 29.851 29.762 0.355 0.000 1.377 22 H HN 0.238 nan 8.280 nan 0.000 0.504 23 L N 0.038 121.448 121.223 0.310 0.000 2.027 23 L HA -0.159 4.170 4.340 -0.017 0.000 0.206 23 L C 2.656 179.670 176.870 0.241 0.000 1.074 23 L CA 1.056 56.031 54.840 0.225 0.000 0.745 23 L CB -0.271 41.843 42.059 0.092 0.000 0.898 23 L HN 0.130 nan 8.230 nan 0.000 0.433 24 R N 0.720 121.324 120.500 0.173 0.000 2.117 24 R HA -0.227 4.103 4.340 -0.017 0.000 0.243 24 R C 2.266 178.665 176.300 0.165 0.000 1.143 24 R CA 1.785 57.974 56.100 0.148 0.000 0.968 24 R CB -0.596 29.760 30.300 0.095 0.000 0.863 24 R HN 0.316 nan 8.270 nan 0.000 0.444 25 M N -0.849 118.846 119.600 0.157 0.000 2.082 25 M HA -0.220 4.250 4.480 -0.017 0.000 0.258 25 M C 1.454 177.797 176.300 0.072 0.000 1.069 25 M CA 1.965 57.310 55.300 0.075 0.000 1.102 25 M CB -0.231 32.389 32.600 0.032 0.000 1.336 25 M HN 0.206 nan 8.290 nan 0.000 0.404 26 F N 0.899 120.917 119.950 0.113 0.000 2.102 26 F HA -0.220 4.296 4.527 -0.018 0.000 0.298 26 F C 2.564 178.573 175.800 0.347 0.000 1.105 26 F CA 1.549 59.664 58.000 0.191 0.000 1.239 26 F CB -0.567 38.428 39.000 -0.010 0.000 0.991 26 F HN 0.198 nan 8.300 nan 0.000 0.474 27 E N 0.091 120.576 120.200 0.475 0.000 2.077 27 E HA -0.157 4.183 4.350 -0.017 0.000 0.193 27 E C 2.559 179.267 176.600 0.181 0.000 0.989 27 E CA 1.305 57.921 56.400 0.360 0.000 0.800 27 E CB -0.871 28.986 29.700 0.263 0.000 0.746 27 E HN 0.247 nan 8.360 nan 0.000 0.452 28 V N 1.659 121.656 119.914 0.139 0.000 2.358 28 V HA -0.224 3.885 4.120 -0.017 0.000 0.246 28 V C 2.473 178.605 176.094 0.064 0.000 1.047 28 V CA 1.735 64.082 62.300 0.079 0.000 1.035 28 V CB -0.863 30.991 31.823 0.052 0.000 0.658 28 V HN 0.243 nan 8.190 nan 0.000 0.452 29 A N 0.145 122.999 122.820 0.056 0.000 1.902 29 A HA -0.270 4.040 4.320 -0.017 0.000 0.217 29 A C 2.410 179.990 177.584 -0.005 0.000 1.181 29 A CA 2.176 54.228 52.037 0.025 0.000 0.623 29 A CB -0.578 18.411 19.000 -0.019 0.000 0.818 29 A HN 0.498 nan 8.150 nan 0.000 0.443 30 R N -0.471 120.004 120.500 -0.042 0.000 2.073 30 R HA -0.174 4.156 4.340 -0.017 0.000 0.234 30 R C 1.526 177.571 176.300 -0.425 0.000 1.134 30 R CA 1.909 57.801 56.100 -0.347 0.000 0.952 30 R CB -0.397 29.542 30.300 -0.602 0.000 0.850 30 R HN 0.414 nan 8.270 nan 0.000 0.433 31 D N -0.649 119.631 120.400 -0.200 0.000 2.123 31 D HA -0.186 4.443 4.640 -0.017 0.000 0.196 31 D C 1.739 178.026 176.300 -0.021 0.000 0.992 31 D CA 1.557 55.498 54.000 -0.099 0.000 0.833 31 D CB -0.373 40.424 40.800 -0.006 0.000 0.954 31 D HN 0.444 nan 8.370 nan 0.000 0.455 32 H N 0.299 119.332 119.070 -0.062 0.000 2.321 32 H HA 0.007 4.554 4.556 -0.015 0.000 0.300 32 H C 2.131 177.452 175.328 -0.012 0.000 1.087 32 H CA 1.314 57.349 56.048 -0.022 0.000 1.319 32 H CB -0.383 29.366 29.762 -0.021 0.000 1.379 32 H HN 0.058 nan 8.280 nan 0.000 0.501 33 L N -0.587 120.568 121.223 -0.113 0.000 2.083 33 L HA -0.194 4.136 4.340 -0.017 0.000 0.209 33 L C 2.372 179.280 176.870 0.064 0.000 1.083 33 L CA 1.617 56.378 54.840 -0.132 0.000 0.752 33 L CB -0.573 41.369 42.059 -0.196 0.000 0.899 33 L HN 0.539 nan 8.230 nan 0.000 0.433 34 H N -1.434 117.591 119.070 -0.074 0.000 2.389 34 H HA -0.179 4.368 4.556 -0.015 0.000 0.299 34 H C 2.290 177.582 175.328 -0.061 0.000 1.081 34 H CA 0.628 56.645 56.048 -0.052 0.000 1.345 34 H CB 0.333 30.052 29.762 -0.073 0.000 1.393 34 H HN 0.221 nan 8.280 nan 0.000 0.520 35 Q N 0.663 120.483 119.800 0.034 0.000 2.170 35 Q HA -0.126 4.204 4.340 -0.017 0.000 0.203 35 Q C 2.395 178.365 176.000 -0.050 0.000 0.976 35 Q CA 1.952 57.740 55.803 -0.025 0.000 0.858 35 Q CB -0.275 28.427 28.738 -0.059 0.000 0.907 35 Q HN 0.552 nan 8.270 nan 0.000 0.433 36 T N -4.094 110.411 114.554 -0.080 0.000 2.977 36 T HA 0.010 4.349 4.350 -0.017 0.000 0.271 36 T C 1.573 176.268 174.700 -0.008 0.000 1.105 36 T CA 1.107 63.185 62.100 -0.036 0.000 1.116 36 T CB -0.446 68.446 68.868 0.040 0.000 0.878 36 T HN 0.515 nan 8.240 nan 0.000 0.509 37 G N 1.118 109.915 108.800 -0.005 0.000 2.212 37 G HA2 -0.338 3.612 3.960 -0.017 0.000 0.266 37 G HA3 -0.338 3.612 3.960 -0.017 0.000 0.266 37 G C 0.843 175.698 174.900 -0.074 0.000 0.978 37 G CA 0.632 45.711 45.100 -0.035 0.000 0.632 37 G HN 0.566 nan 8.290 nan 0.000 0.537 38 M N -1.049 118.488 119.600 -0.104 0.000 2.509 38 M HA 0.356 4.826 4.480 -0.017 0.000 0.250 38 M C 0.309 176.299 176.300 -0.516 0.000 1.132 38 M CA 0.641 55.739 55.300 -0.337 0.000 1.080 38 M CB 0.368 32.666 32.600 -0.504 0.000 1.408 38 M HN 0.266 nan 8.290 nan 0.000 0.484 39 Y N -0.664 119.624 120.300 -0.020 0.000 2.605 39 Y HA 0.518 5.058 4.550 -0.016 0.000 0.343 39 Y C -0.326 175.573 175.900 -0.002 0.000 1.036 39 Y CA -1.325 56.773 58.100 -0.002 0.000 1.065 39 Y CB 1.275 39.732 38.460 -0.005 0.000 1.288 39 Y HN -0.113 nan 8.280 nan 0.000 0.481 40 Q N 1.475 121.385 119.800 0.183 0.000 2.337 40 Q HA 0.546 4.875 4.340 -0.017 0.000 0.264 40 Q C -2.003 174.116 176.000 0.200 0.000 1.007 40 Q CA -0.591 55.253 55.803 0.067 0.000 0.727 40 Q CB 1.420 30.132 28.738 -0.042 0.000 1.256 40 Q HN 0.631 nan 8.270 nan 0.000 0.467 41 V N 6.769 126.905 119.914 0.369 0.000 2.479 41 V HA 0.038 4.147 4.120 -0.017 0.000 0.281 41 V C 1.203 177.343 176.094 0.076 0.000 1.031 41 V CA 0.467 62.835 62.300 0.112 0.000 1.038 41 V CB 0.391 32.104 31.823 -0.183 0.000 0.981 41 V HN 0.859 nan 8.190 nan 0.000 0.478 42 I N 1.520 122.159 120.570 0.114 0.000 4.035 42 I HA 0.455 4.615 4.170 -0.017 0.000 0.321 42 I C 0.533 176.780 176.117 0.217 0.000 1.289 42 I CA 0.232 61.606 61.300 0.123 0.000 1.236 42 I CB 0.555 38.615 38.000 0.100 0.000 1.076 42 I HN 0.624 nan 8.210 nan 0.000 0.418 43 Q N 0.838 120.824 119.800 0.310 0.000 2.479 43 Q HA 0.673 5.003 4.340 -0.017 0.000 0.276 43 Q C -1.159 175.109 176.000 0.447 0.000 0.989 43 Q CA -0.437 55.591 55.803 0.375 0.000 0.864 43 Q CB 2.362 31.209 28.738 0.183 0.000 1.444 43 Q HN 0.334 nan 8.270 nan 0.000 0.388 44 G N 2.202 111.140 108.800 0.230 0.000 2.495 44 G HA2 0.759 4.709 3.960 -0.017 0.000 0.318 44 G HA3 0.759 4.709 3.960 -0.017 0.000 0.318 44 G C -1.201 173.596 174.900 -0.171 0.000 1.257 44 G CA -0.497 44.618 45.100 0.025 0.000 0.962 44 G HN 0.536 nan 8.290 nan 0.000 0.483 45 I N 1.857 122.427 120.570 0.001 0.000 2.478 45 I HA 0.273 4.433 4.170 -0.017 0.000 0.287 45 I C -1.009 175.078 176.117 -0.050 0.000 1.042 45 I CA -0.714 60.515 61.300 -0.118 0.000 1.067 45 I CB 2.219 40.125 38.000 -0.157 0.000 1.233 45 I HN 0.169 nan 8.210 nan 0.000 0.431 46 I N 4.973 125.407 120.570 -0.228 0.000 2.315 46 I HA 0.199 4.359 4.170 -0.017 0.000 0.291 46 I C 0.438 176.432 176.117 -0.205 0.000 1.006 46 I CA 0.218 61.336 61.300 -0.303 0.000 1.265 46 I CB 1.469 39.080 38.000 -0.648 0.000 1.387 46 I HN 0.413 nan 8.210 nan 0.000 0.475 47 S N 8.237 123.924 115.700 -0.020 0.000 2.622 47 S HA 0.562 5.022 4.470 -0.017 0.000 0.283 47 S C -2.605 172.134 174.600 0.231 0.000 1.197 47 S CA -1.513 56.741 58.200 0.091 0.000 1.146 47 S CB 0.375 63.648 63.200 0.122 0.000 1.007 47 S HN 0.198 nan 8.310 nan 0.000 0.478 48 P HA 0.056 nan 4.420 nan 0.000 0.268 48 P C -0.101 177.297 177.300 0.164 0.000 1.204 48 P CA -0.231 63.051 63.100 0.304 0.000 0.768 48 P CB 0.645 32.457 31.700 0.188 0.000 0.842 49 V N 3.856 123.843 119.914 0.123 0.000 2.963 49 V HA 0.025 4.134 4.120 -0.017 0.000 0.306 49 V C 0.862 177.013 176.094 0.094 0.000 1.077 49 V CA -0.268 62.069 62.300 0.061 0.000 1.124 49 V CB 0.474 32.257 31.823 -0.068 0.000 0.987 49 V HN 0.621 nan 8.190 nan 0.000 0.487 50 N N 3.254 122.023 118.700 0.116 0.000 2.381 50 N HA -0.015 4.715 4.740 -0.017 0.000 0.241 50 N C 0.434 176.033 175.510 0.149 0.000 1.279 50 N CA -0.032 53.081 53.050 0.106 0.000 0.896 50 N CB 0.849 39.401 38.487 0.109 0.000 1.118 50 N HN 0.686 nan 8.380 nan 0.000 0.438 51 D N 0.256 120.715 120.400 0.098 0.000 2.348 51 D HA -0.078 4.552 4.640 -0.017 0.000 0.216 51 D C 1.332 177.686 176.300 0.090 0.000 0.970 51 D CA 0.982 55.037 54.000 0.091 0.000 0.889 51 D CB 0.010 40.844 40.800 0.057 0.000 0.912 51 D HN 0.697 nan 8.370 nan 0.000 0.524 52 T N -2.522 112.100 114.554 0.114 0.000 3.100 52 T HA -0.072 4.268 4.350 -0.017 0.000 0.253 52 T C 0.865 175.609 174.700 0.072 0.000 1.118 52 T CA -0.447 61.704 62.100 0.085 0.000 1.058 52 T CB -0.408 68.518 68.868 0.097 0.000 0.953 52 T HN -0.005 nan 8.240 nan 0.000 0.515 53 Y N 3.192 123.474 120.300 -0.030 0.000 2.610 53 Y HA 0.387 4.925 4.550 -0.019 0.000 0.332 53 Y C 1.119 176.881 175.900 -0.229 0.000 1.201 53 Y CA 0.567 58.531 58.100 -0.225 0.000 1.465 53 Y CB -0.323 38.023 38.460 -0.190 0.000 1.283 53 Y HN 0.644 nan 8.280 nan 0.000 0.563 54 G N 5.171 113.292 108.800 -1.131 0.000 2.740 54 G HA2 -0.307 3.643 3.960 -0.017 0.000 0.250 54 G HA3 -0.307 3.643 3.960 -0.017 0.000 0.250 54 G C -0.449 174.185 174.900 -0.444 0.000 1.358 54 G CA 0.141 44.673 45.100 -0.946 0.000 0.897 54 G HN 0.835 nan 8.290 nan 0.000 0.567 55 K N 0.547 120.739 120.400 -0.347 0.000 3.095 55 K HA 0.313 4.623 4.320 -0.017 0.000 0.220 55 K C 0.059 176.572 176.600 -0.145 0.000 1.216 55 K CA -0.254 55.913 56.287 -0.200 0.000 1.167 55 K CB 0.600 33.001 32.500 -0.166 0.000 1.199 55 K HN 0.231 nan 8.250 nan 0.000 0.458 56 K N 1.151 121.469 120.400 -0.136 0.000 2.426 56 K HA 0.241 4.551 4.320 -0.017 0.000 0.251 56 K C -1.180 175.404 176.600 -0.027 0.000 0.941 56 K CA -0.655 55.591 56.287 -0.068 0.000 0.808 56 K CB 2.062 34.528 32.500 -0.057 0.000 1.265 56 K HN 0.138 nan 8.250 nan 0.000 0.432 57 D N 3.067 123.469 120.400 0.003 0.000 2.422 57 D HA 0.143 4.772 4.640 -0.017 0.000 0.227 57 D C -0.085 176.253 176.300 0.063 0.000 1.190 57 D CA -0.349 53.667 54.000 0.026 0.000 0.905 57 D CB 0.654 41.470 40.800 0.027 0.000 1.034 57 D HN 0.030 nan 8.370 nan 0.000 0.507 58 L N 1.577 122.842 121.223 0.070 0.000 2.379 58 L HA 0.391 4.721 4.340 -0.017 0.000 0.269 58 L C 0.666 177.597 176.870 0.102 0.000 1.084 58 L CA -0.621 54.286 54.840 0.111 0.000 0.802 58 L CB 1.261 43.387 42.059 0.111 0.000 1.175 58 L HN 0.315 nan 8.230 nan 0.000 0.448 59 A N 2.362 125.257 122.820 0.124 0.000 2.466 59 A HA 0.535 4.845 4.320 -0.017 0.000 0.238 59 A C 0.324 177.946 177.584 0.063 0.000 1.074 59 A CA 0.087 52.142 52.037 0.031 0.000 0.774 59 A CB -0.255 18.703 19.000 -0.070 0.000 1.015 59 A HN 0.949 nan 8.150 nan 0.000 0.498 60 A N 1.457 124.320 122.820 0.073 0.000 2.565 60 A HA 0.355 4.665 4.320 -0.017 0.000 0.237 60 A C 1.670 179.226 177.584 -0.046 0.000 1.053 60 A CA 0.489 52.535 52.037 0.016 0.000 0.755 60 A CB -0.350 18.642 19.000 -0.013 0.000 0.980 60 A HN 2.054 nan 8.150 nan 0.000 0.506 61 S N 1.910 117.614 115.700 0.007 0.000 2.374 61 S HA -0.345 4.115 4.470 -0.017 0.000 0.227 61 S C 1.633 176.212 174.600 -0.035 0.000 1.037 61 S CA 2.132 60.338 58.200 0.010 0.000 1.024 61 S CB -1.092 62.126 63.200 0.031 0.000 0.861 61 S HN 1.171 nan 8.310 nan 0.000 0.456 62 H N 0.424 119.431 119.070 -0.105 0.000 2.456 62 H HA -0.021 4.526 4.556 -0.016 0.000 0.296 62 H C 2.008 177.257 175.328 -0.131 0.000 1.079 62 H CA 1.721 57.685 56.048 -0.139 0.000 1.322 62 H CB -0.669 28.981 29.762 -0.187 0.000 1.388 62 H HN 0.460 nan 8.280 nan 0.000 0.538 63 H N 1.024 119.684 119.070 -0.684 0.000 2.363 63 H HA 0.062 4.608 4.556 -0.017 0.000 0.301 63 H C 2.254 177.403 175.328 -0.297 0.000 1.074 63 H CA 1.453 57.228 56.048 -0.455 0.000 1.354 63 H CB -0.028 29.534 29.762 -0.334 0.000 1.397 63 H HN 0.438 nan 8.280 nan 0.000 0.516 64 R N 0.077 120.553 120.500 -0.039 0.000 2.092 64 R HA -0.061 4.269 4.340 -0.017 0.000 0.231 64 R C 2.434 178.692 176.300 -0.069 0.000 1.119 64 R CA 0.978 57.078 56.100 -0.001 0.000 0.970 64 R CB -0.200 30.152 30.300 0.087 0.000 0.864 64 R HN 0.066 nan 8.270 nan 0.000 0.440 65 V N 1.036 120.901 119.914 -0.082 0.000 2.358 65 V HA -0.232 3.877 4.120 -0.017 0.000 0.246 65 V C 2.447 178.443 176.094 -0.164 0.000 1.047 65 V CA 1.986 64.228 62.300 -0.098 0.000 1.035 65 V CB -0.651 31.141 31.823 -0.052 0.000 0.658 65 V HN 0.397 nan 8.190 nan 0.000 0.452 66 A N -0.713 121.971 122.820 -0.227 0.000 1.933 66 A HA -0.224 4.086 4.320 -0.017 0.000 0.218 66 A C 2.237 179.538 177.584 -0.472 0.000 1.175 66 A CA 2.148 53.978 52.037 -0.345 0.000 0.628 66 A CB -0.458 18.270 19.000 -0.453 0.000 0.814 66 A HN 0.498 nan 8.150 nan 0.000 0.444 67 M N -0.732 118.559 119.600 -0.515 0.000 2.132 67 M HA -0.104 4.366 4.480 -0.017 0.000 0.263 67 M C 2.538 178.716 176.300 -0.203 0.000 1.065 67 M CA 1.301 56.382 55.300 -0.365 0.000 1.122 67 M CB -0.367 32.107 32.600 -0.209 0.000 1.365 67 M HN 0.483 nan 8.290 nan 0.000 0.411 68 A N 0.250 122.956 122.820 -0.191 0.000 1.902 68 A HA -0.186 4.124 4.320 -0.017 0.000 0.217 68 A C 2.157 179.616 177.584 -0.208 0.000 1.181 68 A CA 1.708 53.620 52.037 -0.209 0.000 0.623 68 A CB -0.705 18.126 19.000 -0.282 0.000 0.818 68 A HN 0.430 nan 8.150 nan 0.000 0.443 69 R N -0.448 119.937 120.500 -0.191 0.000 2.083 69 R HA -0.098 4.232 4.340 -0.017 0.000 0.237 69 R C 2.051 178.271 176.300 -0.134 0.000 1.137 69 R CA 1.681 57.687 56.100 -0.158 0.000 0.951 69 R CB -0.434 29.790 30.300 -0.127 0.000 0.851 69 R HN 0.534 nan 8.270 nan 0.000 0.434 70 L N 0.078 121.222 121.223 -0.132 0.000 2.042 70 L HA -0.167 4.163 4.340 -0.017 0.000 0.210 70 L C 2.697 179.521 176.870 -0.076 0.000 1.076 70 L CA 1.385 56.175 54.840 -0.084 0.000 0.749 70 L CB -0.562 41.456 42.059 -0.069 0.000 0.893 70 L HN 0.324 nan 8.230 nan 0.000 0.432 71 A N -0.133 122.631 122.820 -0.094 0.000 1.978 71 A HA -0.155 4.155 4.320 -0.017 0.000 0.220 71 A C 2.098 179.615 177.584 -0.111 0.000 1.170 71 A CA 1.489 53.477 52.037 -0.081 0.000 0.636 71 A CB -0.620 18.332 19.000 -0.079 0.000 0.810 71 A HN 0.435 nan 8.150 nan 0.000 0.448 72 L N -0.692 120.437 121.223 -0.156 0.000 2.592 72 L HA -0.013 4.317 4.340 -0.017 0.000 0.227 72 L C 2.236 179.021 176.870 -0.142 0.000 1.127 72 L CA 0.043 54.766 54.840 -0.196 0.000 0.884 72 L CB -0.300 41.592 42.059 -0.279 0.000 1.065 72 L HN 0.466 nan 8.230 nan 0.000 0.457 73 Q N 0.124 119.867 119.800 -0.095 0.000 2.181 73 Q HA -0.197 4.133 4.340 -0.017 0.000 0.205 73 Q C 1.914 177.885 176.000 -0.049 0.000 0.980 73 Q CA 2.064 57.830 55.803 -0.063 0.000 0.862 73 Q CB -0.220 28.496 28.738 -0.037 0.000 0.905 73 Q HN 0.578 nan 8.270 nan 0.000 0.429 74 T N -2.952 111.575 114.554 -0.046 0.000 3.169 74 T HA 0.126 4.466 4.350 -0.017 0.000 0.250 74 T C 0.536 175.221 174.700 -0.025 0.000 1.111 74 T CA -0.176 61.911 62.100 -0.022 0.000 1.010 74 T CB 0.489 69.355 68.868 -0.004 0.000 0.984 74 T HN -0.038 nan 8.240 nan 0.000 0.537 75 S N 1.815 117.469 115.700 -0.076 0.000 2.508 75 S HA 0.353 4.813 4.470 -0.017 0.000 0.284 75 S C 0.466 175.034 174.600 -0.052 0.000 1.192 75 S CA -0.624 57.515 58.200 -0.102 0.000 1.070 75 S CB 0.930 63.949 63.200 -0.302 0.000 1.004 75 S HN 0.509 nan 8.310 nan 0.000 0.493 76 D N 3.156 123.598 120.400 0.070 0.000 2.349 76 D HA 0.081 4.711 4.640 -0.017 0.000 0.214 76 D C 0.965 177.382 176.300 0.195 0.000 1.063 76 D CA -0.040 54.026 54.000 0.110 0.000 0.847 76 D CB -0.076 40.807 40.800 0.137 0.000 0.933 76 D HN 0.738 nan 8.370 nan 0.000 0.513 77 W N 0.151 121.422 121.300 -0.047 0.000 2.199 77 W HA 0.389 5.037 4.660 -0.021 0.000 0.264 77 W C -0.851 175.611 176.519 -0.095 0.000 0.923 77 W CA -0.485 56.833 57.345 -0.045 0.000 1.221 77 W CB -0.032 29.423 29.460 -0.009 0.000 0.974 77 W HN -0.234 nan 8.180 nan 0.000 0.562 78 I N 4.262 124.375 120.570 -0.763 0.000 2.377 78 I HA 0.462 4.621 4.170 -0.017 0.000 0.293 78 I C 0.212 176.010 176.117 -0.532 0.000 0.987 78 I CA -0.845 59.911 61.300 -0.906 0.000 1.185 78 I CB 1.613 38.774 38.000 -1.398 0.000 1.341 78 I HN -0.138 nan 8.210 nan 0.000 0.455 79 R N 4.719 124.968 120.500 -0.419 0.000 2.837 79 R HA 0.780 5.109 4.340 -0.017 0.000 0.271 79 R C -1.761 174.371 176.300 -0.280 0.000 0.993 79 R CA -0.792 55.139 56.100 -0.282 0.000 0.931 79 R CB 2.132 32.339 30.300 -0.157 0.000 1.206 79 R HN 0.370 nan 8.270 nan 0.000 0.474 80 V N 1.288 121.070 119.914 -0.221 0.000 2.539 80 V HA 0.323 4.432 4.120 -0.017 0.000 0.292 80 V C -1.021 175.020 176.094 -0.088 0.000 1.045 80 V CA -0.242 61.939 62.300 -0.197 0.000 0.945 80 V CB 1.533 33.236 31.823 -0.199 0.000 0.993 80 V HN 0.876 nan 8.190 nan 0.000 0.464 81 D N 7.028 127.409 120.400 -0.033 0.000 2.505 81 D HA 0.456 5.086 4.640 -0.017 0.000 0.250 81 D C -2.051 174.329 176.300 0.134 0.000 1.164 81 D CA -1.703 52.354 54.000 0.095 0.000 0.870 81 D CB 2.583 43.511 40.800 0.214 0.000 1.160 81 D HN 0.415 nan 8.370 nan 0.000 0.549 82 P HA -0.008 nan 4.420 nan 0.000 0.245 82 P C 1.489 178.851 177.300 0.104 0.000 1.212 82 P CA -0.138 63.012 63.100 0.084 0.000 0.774 82 P CB 0.159 31.883 31.700 0.039 0.000 0.999 83 W N 2.810 124.120 121.300 0.017 0.000 2.290 83 W HA -0.263 4.386 4.660 -0.018 0.000 0.328 83 W C 2.334 178.786 176.519 -0.111 0.000 1.272 83 W CA 2.680 59.982 57.345 -0.072 0.000 1.262 83 W CB -0.805 28.564 29.460 -0.150 0.000 1.151 83 W HN 0.042 nan 8.180 nan 0.000 0.473 84 E N -0.152 120.063 120.200 0.024 0.000 2.049 84 E HA -0.310 4.030 4.350 -0.017 0.000 0.198 84 E C 2.268 178.703 176.600 -0.275 0.000 1.007 84 E CA 2.595 58.855 56.400 -0.233 0.000 0.809 84 E CB -0.571 29.191 29.700 0.104 0.000 0.749 84 E HN 0.347 nan 8.360 nan 0.000 0.450 85 S N -0.102 115.532 115.700 -0.109 0.000 2.447 85 S HA -0.115 4.344 4.470 -0.017 0.000 0.233 85 S C 1.406 175.925 174.600 -0.134 0.000 1.006 85 S CA 1.025 59.179 58.200 -0.076 0.000 0.957 85 S CB -0.148 63.048 63.200 -0.005 0.000 0.773 85 S HN 0.309 nan 8.310 nan 0.000 0.507 86 E N 0.820 120.892 120.200 -0.214 0.000 2.445 86 E HA 0.137 4.477 4.350 -0.017 0.000 0.189 86 E C -0.061 176.342 176.600 -0.328 0.000 1.069 86 E CA -0.115 56.152 56.400 -0.221 0.000 0.871 86 E CB 0.163 29.758 29.700 -0.176 0.000 0.991 86 E HN 0.495 nan 8.360 nan 0.000 0.481 87 Q N -0.325 119.213 119.800 -0.437 0.000 2.260 87 Q HA 0.254 4.584 4.340 -0.017 0.000 0.242 87 Q C 0.925 176.784 176.000 -0.234 0.000 0.932 87 Q CA -0.094 55.442 55.803 -0.444 0.000 0.891 87 Q CB 1.260 29.624 28.738 -0.623 0.000 1.222 87 Q HN 0.114 nan 8.270 nan 0.000 0.453 88 A N 1.867 124.582 122.820 -0.175 0.000 1.940 88 A HA -0.189 4.121 4.320 -0.017 0.000 0.219 88 A C 0.843 178.392 177.584 -0.059 0.000 1.176 88 A CA 1.659 53.639 52.037 -0.096 0.000 0.631 88 A CB 0.089 19.047 19.000 -0.071 0.000 0.814 88 A HN 0.670 nan 8.150 nan 0.000 0.446 89 Q N -3.634 116.125 119.800 -0.068 0.000 2.587 89 Q HA 0.442 4.772 4.340 -0.017 0.000 0.293 89 Q C -1.379 174.637 176.000 0.027 0.000 1.083 89 Q CA -1.176 54.634 55.803 0.011 0.000 0.792 89 Q CB 1.408 30.167 28.738 0.034 0.000 1.484 89 Q HN 0.518 nan 8.270 nan 0.000 0.446 90 W N 2.298 123.579 121.300 -0.033 0.000 2.170 90 W HA 0.269 4.918 4.660 -0.018 0.000 0.342 90 W C -1.159 175.339 176.519 -0.036 0.000 1.294 90 W CA 0.427 57.760 57.345 -0.019 0.000 1.246 90 W CB 0.452 29.953 29.460 0.069 0.000 1.156 90 W HN 0.427 nan 8.180 nan 0.000 0.572 91 M N 4.561 123.436 119.600 -1.209 0.000 2.393 91 M HA 0.178 4.648 4.480 -0.017 0.000 0.299 91 M C -0.499 174.815 176.300 -1.642 0.000 1.103 91 M CA -1.043 53.593 55.300 -1.107 0.000 0.910 91 M CB 2.225 34.514 32.600 -0.519 0.000 1.659 91 M HN 0.396 nan 8.290 nan 0.000 0.445 92 E N 0.870 120.325 120.200 -1.242 0.000 2.415 92 E HA 0.026 4.366 4.350 -0.017 0.000 0.262 92 E C 0.792 177.152 176.600 -0.400 0.000 1.038 92 E CA 0.361 56.291 56.400 -0.783 0.000 0.921 92 E CB 0.545 30.097 29.700 -0.248 0.000 0.950 92 E HN 0.561 nan 8.360 nan 0.000 0.438 93 T N 1.149 115.605 114.554 -0.164 0.000 2.759 93 T HA -0.176 4.163 4.350 -0.017 0.000 0.269 93 T C 1.751 176.434 174.700 -0.028 0.000 1.042 93 T CA 0.999 63.098 62.100 -0.002 0.000 1.140 93 T CB -0.040 68.977 68.868 0.249 0.000 0.864 93 T HN 0.301 nan 8.240 nan 0.000 0.455 94 V N 1.140 121.012 119.914 -0.071 0.000 2.568 94 V HA -0.178 3.931 4.120 -0.017 0.000 0.253 94 V C 2.196 178.207 176.094 -0.137 0.000 1.072 94 V CA 1.736 63.954 62.300 -0.136 0.000 1.084 94 V CB -0.383 31.257 31.823 -0.304 0.000 0.676 94 V HN 0.483 nan 8.190 nan 0.000 0.469 95 K N -0.865 119.450 120.400 -0.143 0.000 2.155 95 K HA -0.041 4.269 4.320 -0.017 0.000 0.203 95 K C 1.908 178.526 176.600 0.029 0.000 1.052 95 K CA 1.279 57.534 56.287 -0.053 0.000 0.948 95 K CB -0.117 32.346 32.500 -0.063 0.000 0.728 95 K HN 0.440 nan 8.250 nan 0.000 0.448 96 V N 1.752 121.691 119.914 0.043 0.000 2.358 96 V HA -0.207 3.903 4.120 -0.017 0.000 0.246 96 V C 2.157 178.308 176.094 0.095 0.000 1.047 96 V CA 1.429 63.838 62.300 0.183 0.000 1.035 96 V CB -0.397 31.549 31.823 0.205 0.000 0.658 96 V HN 0.242 nan 8.190 nan 0.000 0.452 97 L N -0.487 120.668 121.223 -0.113 0.000 2.046 97 L HA -0.190 4.140 4.340 -0.017 0.000 0.208 97 L C 2.818 179.485 176.870 -0.338 0.000 1.077 97 L CA 1.757 56.350 54.840 -0.412 0.000 0.747 97 L CB -0.541 40.921 42.059 -0.995 0.000 0.896 97 L HN 0.228 nan 8.230 nan 0.000 0.432 98 R N -1.214 119.201 120.500 -0.142 0.000 2.083 98 R HA -0.236 4.094 4.340 -0.017 0.000 0.237 98 R C 2.320 178.620 176.300 0.001 0.000 1.137 98 R CA 1.799 57.960 56.100 0.102 0.000 0.951 98 R CB -0.697 29.672 30.300 0.114 0.000 0.851 98 R HN 0.388 nan 8.270 nan 0.000 0.434 99 H N 0.335 119.264 119.070 -0.235 0.000 2.265 99 H HA -0.162 4.383 4.556 -0.018 0.000 0.295 99 H C 1.954 176.963 175.328 -0.531 0.000 1.084 99 H CA 2.057 57.772 56.048 -0.555 0.000 1.261 99 H CB -0.198 28.840 29.762 -1.207 0.000 1.360 99 H HN 0.277 nan 8.280 nan 0.000 0.487 100 H N -1.563 117.293 119.070 -0.357 0.000 2.457 100 H HA -0.111 4.435 4.556 -0.016 0.000 0.294 100 H C 2.146 177.369 175.328 -0.174 0.000 1.064 100 H CA 1.434 57.304 56.048 -0.296 0.000 1.330 100 H CB -0.270 29.427 29.762 -0.109 0.000 1.395 100 H HN 0.580 nan 8.280 nan 0.000 0.541 101 H N 0.805 119.831 119.070 -0.074 0.000 2.326 101 H HA -0.063 4.483 4.556 -0.017 0.000 0.301 101 H C 2.233 177.531 175.328 -0.050 0.000 1.081 101 H CA 1.790 57.858 56.048 0.034 0.000 1.334 101 H CB 0.128 30.034 29.762 0.239 0.000 1.385 101 H HN 0.041 nan 8.280 nan 0.000 0.504 102 S N 0.538 116.116 115.700 -0.204 0.000 2.359 102 S HA -0.181 4.279 4.470 -0.017 0.000 0.224 102 S C 1.974 176.390 174.600 -0.307 0.000 1.035 102 S CA 1.578 59.614 58.200 -0.273 0.000 1.018 102 S CB -0.158 62.899 63.200 -0.239 0.000 0.876 102 S HN 0.470 nan 8.310 nan 0.000 0.448 103 K N 0.928 121.098 120.400 -0.382 0.000 2.063 103 K HA -0.049 4.260 4.320 -0.017 0.000 0.208 103 K C 2.016 178.500 176.600 -0.193 0.000 1.048 103 K CA 1.089 57.189 56.287 -0.312 0.000 0.928 103 K CB -0.455 31.821 32.500 -0.374 0.000 0.713 103 K HN 0.314 nan 8.250 nan 0.000 0.442 104 L N 0.836 121.955 121.223 -0.174 0.000 2.131 104 L HA -0.188 4.142 4.340 -0.017 0.000 0.210 104 L C 2.214 179.001 176.870 -0.139 0.000 1.092 104 L CA 0.998 55.769 54.840 -0.115 0.000 0.759 104 L CB -0.329 41.686 42.059 -0.073 0.000 0.903 104 L HN 0.210 nan 8.230 nan 0.000 0.435 105 L N -1.258 119.835 121.223 -0.216 0.000 2.240 105 L HA 0.005 4.334 4.340 -0.017 0.000 0.211 105 L C 0.833 177.629 176.870 -0.123 0.000 1.106 105 L CA 0.081 54.814 54.840 -0.179 0.000 0.793 105 L CB -0.157 41.763 42.059 -0.230 0.000 0.927 105 L HN 0.228 nan 8.230 nan 0.000 0.446 128 P HA 0.438 nan 4.420 nan 0.000 0.274 128 P C -0.649 176.751 177.300 0.168 0.000 1.231 128 P CA -0.373 62.798 63.100 0.118 0.000 0.790 128 P CB 0.642 32.405 31.700 0.105 0.000 0.951 129 E N 0.885 121.194 120.200 0.182 0.000 2.259 129 E HA 0.286 4.626 4.350 -0.017 0.000 0.281 129 E C -0.722 176.000 176.600 0.203 0.000 1.027 129 E CA -0.758 55.766 56.400 0.208 0.000 0.838 129 E CB 0.968 30.797 29.700 0.214 0.000 1.066 129 E HN 0.242 nan 8.360 nan 0.000 0.401 130 L N 3.708 125.088 121.223 0.261 0.000 2.275 130 L HA 0.309 4.639 4.340 -0.017 0.000 0.288 130 L C -0.899 176.091 176.870 0.200 0.000 1.046 130 L CA 0.026 54.998 54.840 0.220 0.000 0.805 130 L CB 0.500 42.713 42.059 0.257 0.000 1.193 130 L HN 0.346 nan 8.230 nan 0.000 0.426 131 K N 4.795 125.260 120.400 0.108 0.000 2.371 131 K HA 0.469 4.779 4.320 -0.017 0.000 0.251 131 K C -1.419 175.203 176.600 0.036 0.000 0.934 131 K CA -1.056 55.284 56.287 0.089 0.000 0.798 131 K CB 2.386 34.912 32.500 0.043 0.000 1.204 131 K HN 0.450 nan 8.250 nan 0.000 0.427 132 L N 3.278 124.525 121.223 0.039 0.000 2.367 132 L HA 0.292 4.621 4.340 -0.017 0.000 0.275 132 L C -1.103 175.763 176.870 -0.007 0.000 1.129 132 L CA -0.366 54.484 54.840 0.016 0.000 0.839 132 L CB 0.567 42.655 42.059 0.050 0.000 1.133 132 L HN 0.506 nan 8.230 nan 0.000 0.453 133 L N 7.051 128.242 121.223 -0.053 0.000 2.296 133 L HA 0.718 5.048 4.340 -0.017 0.000 0.286 133 L C -0.531 176.272 176.870 -0.112 0.000 1.023 133 L CA -0.101 54.659 54.840 -0.133 0.000 0.812 133 L CB 0.915 42.785 42.059 -0.315 0.000 1.223 133 L HN 0.954 nan 8.230 nan 0.000 0.421 134 C N 1.773 121.010 119.300 -0.105 0.000 3.321 134 C HA 0.945 5.395 4.460 -0.017 0.000 0.329 134 C C 0.421 175.348 174.990 -0.105 0.000 1.394 134 C CA -0.305 58.660 59.018 -0.088 0.000 1.291 134 C CB 1.009 28.704 27.740 -0.074 0.000 1.606 134 C HN 1.111 nan 8.230 nan 0.000 0.463 135 G N 0.006 108.746 108.800 -0.100 0.000 2.504 135 G HA2 0.564 4.514 3.960 -0.017 0.000 0.288 135 G HA3 0.564 4.514 3.960 -0.017 0.000 0.288 135 G C 0.957 175.753 174.900 -0.174 0.000 1.182 135 G CA -0.001 45.029 45.100 -0.116 0.000 0.894 135 G HN 1.898 nan 8.290 nan 0.000 0.521 136 A N 0.608 123.320 122.820 -0.181 0.000 1.986 136 A HA -0.135 4.175 4.320 -0.017 0.000 0.220 136 A C 2.073 179.487 177.584 -0.282 0.000 1.171 136 A CA 2.243 54.178 52.037 -0.169 0.000 0.640 136 A CB -0.479 18.465 19.000 -0.093 0.000 0.811 136 A HN 0.750 nan 8.150 nan 0.000 0.451 137 D N 0.228 120.284 120.400 -0.573 0.000 2.182 137 D HA -0.141 4.489 4.640 -0.017 0.000 0.201 137 D C 1.755 177.877 176.300 -0.296 0.000 0.986 137 D CA 1.595 55.233 54.000 -0.603 0.000 0.847 137 D CB -0.959 39.557 40.800 -0.473 0.000 0.942 137 D HN 0.275 nan 8.370 nan 0.000 0.467 138 V N 1.110 120.856 119.914 -0.281 0.000 2.407 138 V HA -0.215 3.895 4.120 -0.017 0.000 0.248 138 V C 2.852 178.524 176.094 -0.703 0.000 1.055 138 V CA 1.076 63.185 62.300 -0.318 0.000 1.049 138 V CB -0.553 31.121 31.823 -0.249 0.000 0.662 138 V HN 0.214 nan 8.190 nan 0.000 0.455 139 L N -0.186 120.614 121.223 -0.705 0.000 2.079 139 L HA -0.237 4.093 4.340 -0.017 0.000 0.210 139 L C 2.581 178.989 176.870 -0.769 0.000 1.081 139 L CA 1.921 56.226 54.840 -0.892 0.000 0.752 139 L CB -0.540 41.354 42.059 -0.275 0.000 0.896 139 L HN 0.337 nan 8.230 nan 0.000 0.433 140 K N -0.095 119.889 120.400 -0.695 0.000 2.148 140 K HA -0.162 4.147 4.320 -0.017 0.000 0.204 140 K C 2.028 178.435 176.600 -0.322 0.000 1.050 140 K CA 1.677 57.510 56.287 -0.757 0.000 0.942 140 K CB 0.008 32.189 32.500 -0.532 0.000 0.724 140 K HN 0.394 nan 8.250 nan 0.000 0.446 141 T N -1.832 112.604 114.554 -0.196 0.000 3.007 141 T HA -0.067 4.273 4.350 -0.017 0.000 0.270 141 T C 1.658 176.516 174.700 0.263 0.000 1.107 141 T CA 0.630 62.790 62.100 0.100 0.000 1.118 141 T CB -0.510 68.549 68.868 0.317 0.000 0.889 141 T HN 0.229 nan 8.240 nan 0.000 0.506 142 F N 1.938 121.772 119.950 -0.195 0.000 2.269 142 F HA -0.084 4.436 4.527 -0.011 0.000 0.301 142 F C 2.731 178.509 175.800 -0.036 0.000 1.082 142 F CA 0.597 58.431 58.000 -0.275 0.000 1.360 142 F CB -0.232 38.546 39.000 -0.370 0.000 1.041 142 F HN 0.328 nan 8.300 nan 0.000 0.512 143 Q N -0.530 119.346 119.800 0.127 0.000 2.432 143 Q HA 0.003 4.333 4.340 -0.017 0.000 0.205 143 Q C 0.443 176.504 176.000 0.102 0.000 0.945 143 Q CA 0.378 56.229 55.803 0.080 0.000 0.924 143 Q CB -0.160 28.574 28.738 -0.007 0.000 1.016 143 Q HN 0.088 nan 8.270 nan 0.000 0.503 144 T N 3.761 118.406 114.554 0.151 0.000 2.853 144 T HA 0.127 4.467 4.350 -0.017 0.000 0.298 144 T C -2.359 172.417 174.700 0.128 0.000 0.978 144 T CA -1.066 61.112 62.100 0.130 0.000 1.152 144 T CB 0.520 69.476 68.868 0.148 0.000 0.914 144 T HN -0.024 nan 8.240 nan 0.000 0.539 145 P HA 0.006 nan 4.420 nan 0.000 0.260 145 P C 0.505 177.843 177.300 0.063 0.000 1.172 145 P CA 0.296 63.434 63.100 0.064 0.000 0.760 145 P CB 0.175 31.899 31.700 0.040 0.000 0.773 146 N N 0.272 119.011 118.700 0.065 0.000 2.815 146 N HA -0.207 4.522 4.740 -0.017 0.000 0.247 146 N C 0.632 176.174 175.510 0.053 0.000 1.030 146 N CA 0.631 53.710 53.050 0.049 0.000 0.881 146 N CB -1.385 37.115 38.487 0.021 0.000 1.134 146 N HN 0.300 nan 8.380 nan 0.000 0.582 147 L N -1.305 119.981 121.223 0.104 0.000 2.095 147 L HA 0.149 4.479 4.340 -0.017 0.000 0.204 147 L C 0.175 177.038 176.870 -0.012 0.000 1.080 147 L CA 1.572 56.449 54.840 0.060 0.000 0.759 147 L CB 0.036 42.208 42.059 0.187 0.000 0.914 147 L HN 0.278 nan 8.230 nan 0.000 0.439 148 W N 0.255 121.612 121.300 0.094 0.000 2.739 148 W HA 0.441 5.090 4.660 -0.019 0.000 0.331 148 W C -0.162 176.347 176.519 -0.018 0.000 1.049 148 W CA -0.875 56.513 57.345 0.072 0.000 1.234 148 W CB 0.841 30.315 29.460 0.023 0.000 1.404 148 W HN -0.310 nan 8.180 nan 0.000 0.477 149 K N 2.394 122.863 120.400 0.116 0.000 2.412 149 K HA -0.011 4.298 4.320 -0.017 0.000 0.281 149 K C 0.604 177.204 176.600 -0.000 0.000 1.027 149 K CA -0.086 56.163 56.287 -0.063 0.000 0.989 149 K CB 0.878 33.127 32.500 -0.419 0.000 0.935 149 K HN 0.425 nan 8.250 nan 0.000 0.475 150 D N 2.303 122.702 120.400 -0.002 0.000 2.158 150 D HA -0.208 4.421 4.640 -0.017 0.000 0.197 150 D C 1.711 178.016 176.300 0.009 0.000 0.995 150 D CA 1.583 55.584 54.000 0.001 0.000 0.846 150 D CB -0.062 40.743 40.800 0.009 0.000 0.941 150 D HN 0.685 nan 8.370 nan 0.000 0.456 151 A N 0.073 122.899 122.820 0.010 0.000 1.972 151 A HA -0.212 4.098 4.320 -0.017 0.000 0.219 151 A C 1.885 179.569 177.584 0.166 0.000 1.169 151 A CA 1.439 53.514 52.037 0.062 0.000 0.635 151 A CB -0.837 18.199 19.000 0.060 0.000 0.810 151 A HN 0.442 nan 8.150 nan 0.000 0.446 152 H N -1.011 118.079 119.070 0.034 0.000 2.363 152 H HA 0.034 4.579 4.556 -0.018 0.000 0.301 152 H C 1.997 177.312 175.328 -0.020 0.000 1.074 152 H CA 1.070 57.154 56.048 0.059 0.000 1.354 152 H CB -0.032 29.817 29.762 0.144 0.000 1.397 152 H HN 0.438 nan 8.280 nan 0.000 0.516 153 I N 0.861 121.428 120.570 -0.005 0.000 2.226 153 I HA -0.299 3.860 4.170 -0.017 0.000 0.245 153 I C 2.743 178.760 176.117 -0.166 0.000 1.100 153 I CA 1.244 62.358 61.300 -0.311 0.000 1.374 153 I CB -0.248 37.477 38.000 -0.458 0.000 1.057 153 I HN 0.337 nan 8.210 nan 0.000 0.413 154 Q N 1.013 120.766 119.800 -0.079 0.000 2.050 154 Q HA -0.294 4.036 4.340 -0.017 0.000 0.202 154 Q C 2.180 178.095 176.000 -0.142 0.000 0.980 154 Q CA 2.019 57.758 55.803 -0.108 0.000 0.840 154 Q CB -0.076 28.642 28.738 -0.035 0.000 0.898 154 Q HN 0.482 nan 8.270 nan 0.000 0.424 155 E N 0.073 120.249 120.200 -0.039 0.000 2.110 155 E HA -0.203 4.136 4.350 -0.017 0.000 0.193 155 E C 1.968 178.586 176.600 0.031 0.000 0.988 155 E CA 1.230 57.612 56.400 -0.031 0.000 0.804 155 E CB -0.149 29.581 29.700 0.050 0.000 0.745 155 E HN 0.475 nan 8.360 nan 0.000 0.458 156 I N 0.713 121.338 120.570 0.092 0.000 2.163 156 I HA -0.258 3.901 4.170 -0.017 0.000 0.243 156 I C 2.446 178.629 176.117 0.110 0.000 1.085 156 I CA 1.389 62.799 61.300 0.183 0.000 1.347 156 I CB -0.200 37.841 38.000 0.068 0.000 1.044 156 I HN 0.197 nan 8.210 nan 0.000 0.408 157 V N -2.776 117.118 119.914 -0.034 0.000 3.235 157 V HA -0.007 4.102 4.120 -0.017 0.000 0.259 157 V C 1.931 177.917 176.094 -0.179 0.000 1.133 157 V CA 1.068 63.336 62.300 -0.054 0.000 1.128 157 V CB -0.205 31.599 31.823 -0.031 0.000 0.757 157 V HN 0.452 nan 8.190 nan 0.000 0.469 158 E N 1.027 121.033 120.200 -0.324 0.000 2.132 158 E HA -0.062 4.278 4.350 -0.017 0.000 0.193 158 E C 2.192 178.656 176.600 -0.227 0.000 0.951 158 E CA 0.576 56.768 56.400 -0.346 0.000 0.843 158 E CB 0.100 29.522 29.700 -0.463 0.000 0.807 158 E HN 0.583 nan 8.360 nan 0.000 0.467 159 K N -0.948 119.257 120.400 -0.326 0.000 2.116 159 K HA -0.008 4.302 4.320 -0.017 0.000 0.203 159 K C 0.816 176.984 176.600 -0.719 0.000 1.052 159 K CA 0.819 56.753 56.287 -0.589 0.000 0.952 159 K CB 0.135 32.103 32.500 -0.886 0.000 0.729 159 K HN 0.004 nan 8.250 nan 0.000 0.446 160 F N -0.589 119.315 119.950 -0.077 0.000 2.646 160 F HA 0.478 4.994 4.527 -0.017 0.000 0.162 160 F C 0.978 176.788 175.800 0.018 0.000 1.332 160 F CA -0.139 57.835 58.000 -0.043 0.000 1.050 160 F CB 0.202 39.178 39.000 -0.040 0.000 1.822 160 F HN 0.034 nan 8.300 nan 0.000 0.490 161 G N -0.388 108.576 108.800 0.274 0.000 2.466 161 G HA2 0.492 4.442 3.960 -0.017 0.000 0.291 161 G HA3 0.492 4.442 3.960 -0.017 0.000 0.291 161 G C -2.702 172.300 174.900 0.170 0.000 1.460 161 G CA -0.629 44.589 45.100 0.198 0.000 0.791 161 G HN 0.325 nan 8.290 nan 0.000 0.505 162 L N 0.540 121.862 121.223 0.165 0.000 2.438 162 L HA 0.790 5.120 4.340 -0.017 0.000 0.270 162 L C -1.004 175.947 176.870 0.134 0.000 0.972 162 L CA -0.843 54.069 54.840 0.120 0.000 0.831 162 L CB 2.082 44.204 42.059 0.106 0.000 1.273 162 L HN 0.471 nan 8.230 nan 0.000 0.405 163 V N 4.423 124.377 119.914 0.067 0.000 2.378 163 V HA 0.442 4.551 4.120 -0.017 0.000 0.288 163 V C -0.410 175.661 176.094 -0.038 0.000 1.016 163 V CA -0.560 61.762 62.300 0.036 0.000 0.840 163 V CB 1.444 33.252 31.823 -0.024 0.000 0.994 163 V HN 0.912 nan 8.190 nan 0.000 0.431 164 C N 6.498 125.762 119.300 -0.059 0.000 2.322 164 C HA 0.787 5.237 4.460 -0.017 0.000 0.324 164 C C -0.122 174.799 174.990 -0.115 0.000 1.284 164 C CA -0.259 58.703 59.018 -0.093 0.000 1.606 164 C CB 0.733 28.420 27.740 -0.088 0.000 2.251 164 C HN 0.698 nan 8.230 nan 0.000 0.502 165 V N 6.299 126.149 119.914 -0.106 0.000 2.427 165 V HA 0.564 4.673 4.120 -0.017 0.000 0.286 165 V C 1.229 177.275 176.094 -0.081 0.000 1.034 165 V CA 0.092 62.336 62.300 -0.093 0.000 0.893 165 V CB 1.324 33.106 31.823 -0.069 0.000 0.982 165 V HN 1.154 nan 8.190 nan 0.000 0.452 166 G N 4.694 113.451 108.800 -0.071 0.000 2.554 166 G HA2 0.411 4.361 3.960 -0.017 0.000 0.238 166 G HA3 0.411 4.361 3.960 -0.017 0.000 0.238 166 G C -0.224 174.662 174.900 -0.024 0.000 1.259 166 G CA -0.285 44.785 45.100 -0.049 0.000 0.843 166 G HN 0.691 nan 8.290 nan 0.000 0.582 167 R N 0.199 120.706 120.500 0.012 0.000 2.651 167 R HA 0.319 4.649 4.340 -0.017 0.000 0.278 167 R C -0.892 175.495 176.300 0.146 0.000 1.010 167 R CA -0.973 55.164 56.100 0.063 0.000 0.896 167 R CB 2.347 32.666 30.300 0.031 0.000 1.211 167 R HN 0.385 nan 8.270 nan 0.000 0.456 168 V N 2.441 122.415 119.914 0.101 0.000 2.617 168 V HA 0.079 4.188 4.120 -0.017 0.000 0.304 168 V C 1.344 177.471 176.094 0.055 0.000 1.040 168 V CA 2.175 64.510 62.300 0.060 0.000 1.149 168 V CB 0.583 32.421 31.823 0.025 0.000 0.914 168 V HN 1.225 nan 8.190 nan 0.000 0.487 169 S N 2.461 118.140 115.700 -0.035 0.000 2.659 169 S HA -0.208 4.252 4.470 -0.017 0.000 0.264 169 S C 0.103 174.499 174.600 -0.339 0.000 1.310 169 S CA 1.119 59.218 58.200 -0.168 0.000 1.262 169 S CB -1.986 nan 63.200 nan 0.000 1.548 169 S HN 1.015 nan 8.310 nan 0.000 0.657 170 H N 0.128 119.185 119.070 -0.023 0.000 2.572 170 H HA 0.650 5.190 4.556 -0.028 0.000 0.359 170 H C -0.907 174.277 175.328 -0.240 0.000 1.134 170 H CA -0.376 55.641 56.048 -0.050 0.000 1.187 170 H CB 1.626 31.417 29.762 0.048 0.000 1.597 170 H HN 0.303 nan 8.280 nan 0.000 0.524 171 D N 3.361 123.489 120.400 -0.453 0.000 2.434 171 D HA 0.241 4.871 4.640 -0.017 0.000 0.275 171 D C -1.893 173.937 176.300 -0.784 0.000 1.172 171 D CA -2.218 51.493 54.000 -0.481 0.000 0.916 171 D CB 1.057 41.645 40.800 -0.352 0.000 1.041 171 D HN 0.250 nan 8.370 nan 0.000 0.501 172 P HA -0.204 nan 4.420 nan 0.000 0.216 172 P C 1.030 178.220 177.300 -0.184 0.000 1.153 172 P CA 1.262 64.190 63.100 -0.287 0.000 0.858 172 P CB 0.286 31.913 31.700 -0.122 0.000 0.789 173 K N -0.878 119.424 120.400 -0.163 0.000 2.063 173 K HA -0.084 4.225 4.320 -0.017 0.000 0.208 173 K C 2.374 178.930 176.600 -0.073 0.000 1.048 173 K CA 1.683 57.916 56.287 -0.089 0.000 0.928 173 K CB -1.062 31.393 32.500 -0.075 0.000 0.713 173 K HN 0.195 nan 8.250 nan 0.000 0.442 174 G N 0.157 108.877 108.800 -0.134 0.000 2.408 174 G HA2 -0.208 3.742 3.960 -0.017 0.000 0.217 174 G HA3 -0.208 3.742 3.960 -0.017 0.000 0.217 174 G C 1.296 176.236 174.900 0.066 0.000 1.150 174 G CA 0.496 45.561 45.100 -0.059 0.000 0.776 174 G HN 0.314 nan 8.290 nan 0.000 0.542 175 Y N 0.347 120.649 120.300 0.004 0.000 2.181 175 Y HA -0.103 4.435 4.550 -0.019 0.000 0.288 175 Y C 2.781 178.691 175.900 0.016 0.000 1.146 175 Y CA 0.360 58.463 58.100 0.006 0.000 1.164 175 Y CB -0.148 38.300 38.460 -0.020 0.000 0.982 175 Y HN 0.124 nan 8.280 nan 0.000 0.515 176 I N 0.018 120.687 120.570 0.165 0.000 2.142 176 I HA -0.323 3.837 4.170 -0.017 0.000 0.240 176 I C 2.695 178.861 176.117 0.081 0.000 1.078 176 I CA 1.181 62.544 61.300 0.106 0.000 1.343 176 I CB -0.593 37.443 38.000 0.059 0.000 1.046 176 I HN 0.155 nan 8.210 nan 0.000 0.405 177 A N 0.224 123.078 122.820 0.057 0.000 1.978 177 A HA -0.226 4.084 4.320 -0.017 0.000 0.220 177 A C 2.094 179.709 177.584 0.053 0.000 1.170 177 A CA 1.771 53.834 52.037 0.042 0.000 0.636 177 A CB -0.592 18.423 19.000 0.024 0.000 0.810 177 A HN 0.528 nan 8.150 nan 0.000 0.448 178 E N -0.303 119.944 120.200 0.077 0.000 2.478 178 E HA 0.062 4.401 4.350 -0.017 0.000 0.194 178 E C 0.261 176.907 176.600 0.075 0.000 1.045 178 E CA 0.135 56.580 56.400 0.075 0.000 0.868 178 E CB 0.146 29.902 29.700 0.093 0.000 0.885 178 E HN 0.378 nan 8.360 nan 0.000 0.505 179 S N 1.979 117.731 115.700 0.086 0.000 2.422 179 S HA 0.141 4.601 4.470 -0.017 0.000 0.298 179 S C -1.612 173.027 174.600 0.066 0.000 1.118 179 S CA -1.926 56.323 58.200 0.083 0.000 1.083 179 S CB 0.892 64.158 63.200 0.111 0.000 0.971 179 S HN -0.098 nan 8.310 nan 0.000 0.478 180 P HA -0.077 nan 4.420 nan 0.000 0.221 180 P C 1.169 178.498 177.300 0.048 0.000 1.145 180 P CA 1.032 64.156 63.100 0.040 0.000 0.795 180 P CB 0.129 31.849 31.700 0.034 0.000 0.775 181 I N -1.125 119.488 120.570 0.072 0.000 2.429 181 I HA -0.100 4.060 4.170 -0.017 0.000 0.247 181 I C 2.627 178.853 176.117 0.181 0.000 1.099 181 I CA 0.611 61.982 61.300 0.119 0.000 1.422 181 I CB -0.527 37.525 38.000 0.085 0.000 1.112 181 I HN -0.201 nan 8.210 nan 0.000 0.430 182 L N 1.088 122.395 121.223 0.141 0.000 2.046 182 L HA -0.191 4.139 4.340 -0.017 0.000 0.208 182 L C 2.768 179.705 176.870 0.111 0.000 1.077 182 L CA 1.542 56.475 54.840 0.155 0.000 0.747 182 L CB -0.767 41.381 42.059 0.149 0.000 0.896 182 L HN 0.333 nan 8.230 nan 0.000 0.432 183 R N -0.493 120.046 120.500 0.064 0.000 2.193 183 R HA -0.144 4.186 4.340 -0.017 0.000 0.229 183 R C 1.703 177.984 176.300 -0.032 0.000 1.110 183 R CA 1.080 57.194 56.100 0.023 0.000 0.988 183 R CB -0.325 29.986 30.300 0.018 0.000 0.871 183 R HN 0.230 nan 8.270 nan 0.000 0.458 184 M N 0.862 120.402 119.600 -0.101 0.000 2.618 184 M HA 0.065 4.535 4.480 -0.017 0.000 0.240 184 M C 0.317 176.290 176.300 -0.544 0.000 1.123 184 M CA 0.755 55.870 55.300 -0.309 0.000 1.060 184 M CB -0.287 32.073 32.600 -0.400 0.000 1.535 184 M HN 0.236 nan 8.290 nan 0.000 0.507 185 H N -1.220 117.868 119.070 0.030 0.000 2.665 185 H HA 0.297 4.842 4.556 -0.018 0.000 0.248 185 H C 0.776 176.128 175.328 0.040 0.000 1.175 185 H CA -0.044 56.028 56.048 0.039 0.000 0.952 185 H CB 0.146 29.929 29.762 0.035 0.000 1.883 185 H HN 0.409 nan 8.280 nan 0.000 0.623 186 Q N -0.015 119.837 119.800 0.086 0.000 2.297 186 Q HA -0.176 4.153 4.340 -0.017 0.000 0.208 186 Q C 1.891 177.895 176.000 0.006 0.000 0.981 186 Q CA 0.982 56.806 55.803 0.036 0.000 0.876 186 Q CB 0.073 28.820 28.738 0.016 0.000 0.921 186 Q HN 0.509 nan 8.270 nan 0.000 0.446 187 H N 1.008 120.076 119.070 -0.003 0.000 2.456 187 H HA -0.035 4.511 4.556 -0.016 0.000 0.296 187 H C 0.495 175.800 175.328 -0.039 0.000 1.079 187 H CA 1.156 57.205 56.048 0.001 0.000 1.322 187 H CB 0.261 30.053 29.762 0.049 0.000 1.388 187 H HN 0.335 nan 8.280 nan 0.000 0.538 188 N N -0.243 118.510 118.700 0.089 0.000 2.268 188 N HA 0.185 4.915 4.740 -0.017 0.000 0.204 188 N C -0.512 174.929 175.510 -0.115 0.000 1.124 188 N CA -0.174 52.919 53.050 0.071 0.000 0.838 188 N CB 0.991 39.583 38.487 0.176 0.000 0.994 188 N HN 0.159 nan 8.380 nan 0.000 0.489 189 I N 0.913 121.303 120.570 -0.300 0.000 2.433 189 I HA 0.237 4.396 4.170 -0.017 0.000 0.292 189 I C -0.559 175.261 176.117 -0.496 0.000 1.001 189 I CA -0.723 60.440 61.300 -0.229 0.000 1.119 189 I CB 1.247 39.209 38.000 -0.064 0.000 1.289 189 I HN 0.088 nan 8.210 nan 0.000 0.438 190 H N 7.161 126.226 119.070 -0.008 0.000 2.646 190 H HA 0.439 4.984 4.556 -0.019 0.000 0.328 190 H C -0.915 174.339 175.328 -0.124 0.000 0.998 190 H CA -0.648 55.401 56.048 0.003 0.000 1.225 190 H CB 2.072 31.861 29.762 0.045 0.000 1.457 190 H HN 0.337 nan 8.280 nan 0.000 0.505 191 L N 2.749 123.907 121.223 -0.109 0.000 2.255 191 L HA 0.464 4.794 4.340 -0.017 0.000 0.289 191 L C 0.407 176.977 176.870 -0.500 0.000 1.046 191 L CA -0.769 53.945 54.840 -0.210 0.000 0.816 191 L CB 1.026 43.011 42.059 -0.123 0.000 1.197 191 L HN 0.545 nan 8.230 nan 0.000 0.427 192 A N 4.813 127.335 122.820 -0.496 0.000 2.249 192 A HA 0.493 4.802 4.320 -0.017 0.000 0.314 192 A C -0.236 177.218 177.584 -0.216 0.000 1.290 192 A CA -0.661 51.051 52.037 -0.543 0.000 0.893 192 A CB 0.456 19.246 19.000 -0.350 0.000 1.165 192 A HN 0.671 nan 8.150 nan 0.000 0.530 193 K N 1.407 121.727 120.400 -0.133 0.000 2.218 193 K HA 0.278 4.588 4.320 -0.017 0.000 0.276 193 K C -0.418 176.164 176.600 -0.030 0.000 1.022 193 K CA -0.271 55.978 56.287 -0.063 0.000 0.946 193 K CB 1.044 33.524 32.500 -0.033 0.000 1.000 193 K HN 0.667 nan 8.250 nan 0.000 0.468 194 E N 4.364 124.551 120.200 -0.022 0.000 2.028 194 E HA 0.123 4.462 4.350 -0.017 0.000 0.266 194 E C -1.780 174.820 176.600 0.000 0.000 0.962 194 E CA -2.246 54.151 56.400 -0.005 0.000 0.784 194 E CB 0.753 30.450 29.700 -0.005 0.000 1.114 194 E HN 0.277 nan 8.360 nan 0.000 0.414 195 P HA -0.069 nan 4.420 nan 0.000 0.228 195 P C -0.019 177.285 177.300 0.007 0.000 1.151 195 P CA 0.310 63.414 63.100 0.007 0.000 0.770 195 P CB 0.342 32.050 31.700 0.013 0.000 0.786 196 V N 0.222 120.141 119.914 0.009 0.000 2.966 196 V HA 0.275 4.385 4.120 -0.017 0.000 0.317 196 V C 0.236 176.332 176.094 0.005 0.000 1.070 196 V CA -0.655 61.649 62.300 0.008 0.000 1.008 196 V CB 1.682 33.514 31.823 0.014 0.000 1.070 196 V HN -0.087 nan 8.190 nan 0.000 0.457 197 Q N 2.847 122.648 119.800 0.002 0.000 2.430 197 Q HA 0.346 4.676 4.340 -0.017 0.000 0.245 197 Q C -0.860 175.139 176.000 -0.002 0.000 1.021 197 Q CA -0.015 55.787 55.803 -0.001 0.000 0.867 197 Q CB 0.392 29.126 28.738 -0.006 0.000 1.210 197 Q HN 0.685 nan 8.270 nan 0.000 0.487 198 N N 4.194 122.894 118.700 -0.000 0.000 2.841 198 N HA 0.118 4.848 4.740 -0.017 0.000 0.257 198 N C -1.307 174.198 175.510 -0.009 0.000 1.396 198 N CA -0.304 52.745 53.050 -0.002 0.000 0.823 198 N CB 1.413 39.904 38.487 0.006 0.000 1.162 198 N HN 0.495 nan 8.380 nan 0.000 0.503 199 E N 1.983 122.174 120.200 -0.015 0.000 2.373 199 E HA 0.239 4.578 4.350 -0.017 0.000 0.233 199 E C -0.287 176.295 176.600 -0.030 0.000 1.035 199 E CA -0.419 55.972 56.400 -0.016 0.000 0.930 199 E CB 0.048 29.741 29.700 -0.010 0.000 1.278 199 E HN 0.537 nan 8.360 nan 0.000 0.452 200 I N 0.075 120.627 120.570 -0.029 0.000 2.330 200 I HA 0.529 4.689 4.170 -0.017 0.000 0.289 200 I C -0.134 175.978 176.117 -0.008 0.000 1.001 200 I CA -0.735 60.556 61.300 -0.016 0.000 1.193 200 I CB 1.719 39.719 38.000 0.001 0.000 1.345 200 I HN 0.169 nan 8.210 nan 0.000 0.461 201 S N 5.176 120.898 115.700 0.036 0.000 2.523 201 S HA 0.497 4.957 4.470 -0.017 0.000 0.275 201 S C 1.232 175.873 174.600 0.068 0.000 1.281 201 S CA 0.070 58.301 58.200 0.053 0.000 1.050 201 S CB 1.619 64.864 63.200 0.075 0.000 0.937 201 S HN 0.907 nan 8.310 nan 0.000 0.492 202 A N 4.512 127.344 122.820 0.021 0.000 2.019 202 A HA 0.016 4.326 4.320 -0.017 0.000 0.219 202 A C 2.146 179.705 177.584 -0.042 0.000 1.164 202 A CA 1.970 54.004 52.037 -0.004 0.000 0.644 202 A CB -1.387 17.642 19.000 0.048 0.000 0.805 202 A HN 0.873 nan 8.150 nan 0.000 0.449 203 T N -1.524 113.031 114.554 0.003 0.000 2.746 203 T HA -0.160 4.180 4.350 -0.017 0.000 0.267 203 T C 1.777 176.470 174.700 -0.012 0.000 1.039 203 T CA 1.655 63.749 62.100 -0.010 0.000 1.142 203 T CB -0.397 68.486 68.868 0.026 0.000 0.866 203 T HN 0.638 nan 8.240 nan 0.000 0.444 204 Y N 1.883 122.153 120.300 -0.050 0.000 2.200 204 Y HA -0.098 4.455 4.550 0.004 0.000 0.290 204 Y C 2.007 177.870 175.900 -0.062 0.000 1.137 204 Y CA 0.731 58.805 58.100 -0.044 0.000 1.163 204 Y CB -0.464 37.976 38.460 -0.032 0.000 0.988 204 Y HN 0.044 nan 8.280 nan 0.000 0.518 205 I N 0.914 121.343 120.570 -0.235 0.000 2.118 205 I HA -0.345 3.814 4.170 -0.017 0.000 0.241 205 I C 2.456 178.347 176.117 -0.377 0.000 1.070 205 I CA 1.750 62.866 61.300 -0.308 0.000 1.327 205 I CB -1.338 36.569 38.000 -0.155 0.000 1.034 205 I HN 0.327 nan 8.210 nan 0.000 0.405 206 R N -0.037 120.242 120.500 -0.369 0.000 2.081 206 R HA -0.182 4.148 4.340 -0.017 0.000 0.235 206 R C 2.405 178.566 176.300 -0.232 0.000 1.131 206 R CA 1.415 57.278 56.100 -0.394 0.000 0.960 206 R CB -0.406 29.668 30.300 -0.376 0.000 0.856 206 R HN 0.345 nan 8.270 nan 0.000 0.436 207 R N 0.729 121.088 120.500 -0.235 0.000 2.075 207 R HA -0.094 4.235 4.340 -0.017 0.000 0.232 207 R C 2.216 178.380 176.300 -0.227 0.000 1.126 207 R CA 1.442 57.435 56.100 -0.179 0.000 0.963 207 R CB -0.222 30.001 30.300 -0.129 0.000 0.858 207 R HN 0.216 nan 8.270 nan 0.000 0.435 208 A N 1.131 123.694 122.820 -0.428 0.000 1.877 208 A HA -0.149 4.160 4.320 -0.017 0.000 0.216 208 A C 2.198 179.668 177.584 -0.190 0.000 1.186 208 A CA 1.318 53.131 52.037 -0.373 0.000 0.620 208 A CB -0.642 17.987 19.000 -0.618 0.000 0.822 208 A HN 0.358 nan 8.150 nan 0.000 0.443 209 L N -0.679 120.438 121.223 -0.177 0.000 2.042 209 L HA -0.165 4.165 4.340 -0.017 0.000 0.210 209 L C 2.793 179.646 176.870 -0.030 0.000 1.076 209 L CA 1.202 55.999 54.840 -0.072 0.000 0.749 209 L CB -0.736 41.305 42.059 -0.030 0.000 0.893 209 L HN 0.507 nan 8.230 nan 0.000 0.432 210 G N -1.204 107.577 108.800 -0.032 0.000 2.470 210 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.220 210 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.220 210 G C 1.397 176.287 174.900 -0.017 0.000 1.121 210 G CA 0.246 45.343 45.100 -0.005 0.000 0.766 210 G HN 0.445 nan 8.290 nan 0.000 0.553 211 Q N -0.606 119.172 119.800 -0.037 0.000 2.360 211 Q HA 0.295 4.625 4.340 -0.017 0.000 0.202 211 Q C 1.559 177.547 176.000 -0.020 0.000 0.915 211 Q CA 0.195 55.982 55.803 -0.025 0.000 0.943 211 Q CB 0.521 29.242 28.738 -0.029 0.000 1.064 211 Q HN 0.428 nan 8.270 nan 0.000 0.511 212 G N 1.356 110.143 108.800 -0.022 0.000 2.160 212 G HA2 -0.293 3.657 3.960 -0.017 0.000 0.251 212 G HA3 -0.293 3.657 3.960 -0.017 0.000 0.251 212 G C -0.143 174.749 174.900 -0.015 0.000 1.008 212 G CA 0.049 45.140 45.100 -0.015 0.000 0.724 212 G HN 0.323 nan 8.290 nan 0.000 0.514 213 Q N -0.109 119.675 119.800 -0.026 0.000 2.205 213 Q HA 0.592 4.921 4.340 -0.017 0.000 0.249 213 Q C 0.510 176.498 176.000 -0.020 0.000 0.948 213 Q CA -0.137 55.657 55.803 -0.015 0.000 0.895 213 Q CB 1.569 30.300 28.738 -0.012 0.000 1.249 213 Q HN 0.295 nan 8.270 nan 0.000 0.458 214 S N 0.113 115.816 115.700 0.004 0.000 2.564 214 S HA 0.157 4.616 4.470 -0.017 0.000 0.278 214 S C 0.427 175.032 174.600 0.008 0.000 1.333 214 S CA -0.477 57.724 58.200 0.001 0.000 1.048 214 S CB 0.421 63.633 63.200 0.020 0.000 0.900 214 S HN 0.524 nan 8.310 nan 0.000 0.505 215 V N 1.940 121.844 119.914 -0.017 0.000 3.252 215 V HA 0.479 4.589 4.120 -0.017 0.000 0.320 215 V C 0.409 176.486 176.094 -0.028 0.000 1.459 215 V CA -0.620 61.681 62.300 0.001 0.000 1.095 215 V CB -0.813 30.991 31.823 -0.033 0.000 0.997 215 V HN 0.793 nan 8.190 nan 0.000 0.469 216 K N 0.712 121.051 120.400 -0.101 0.000 2.485 216 K HA 0.130 4.440 4.320 -0.017 0.000 0.277 216 K C 0.205 176.652 176.600 -0.256 0.000 0.990 216 K CA 0.702 56.794 56.287 -0.326 0.000 0.994 216 K CB -0.055 32.117 32.500 -0.545 0.000 0.906 216 K HN 0.474 nan 8.250 nan 0.000 0.488 217 Y N 0.223 120.543 120.300 0.033 0.000 4.929 217 Y HA -0.324 4.214 4.550 -0.021 0.000 0.253 217 Y C 0.660 176.579 175.900 0.032 0.000 0.946 217 Y CA 0.537 58.655 58.100 0.031 0.000 1.905 217 Y CB -1.639 36.838 38.460 0.027 0.000 1.400 217 Y HN 0.517 nan 8.280 nan 0.000 0.531 218 L N -0.157 121.126 121.223 0.101 0.000 2.500 218 L HA 0.326 4.656 4.340 -0.017 0.000 0.219 218 L C 0.887 177.786 176.870 0.049 0.000 1.057 218 L CA 0.590 55.480 54.840 0.082 0.000 0.854 218 L CB 0.533 42.647 42.059 0.091 0.000 1.078 218 L HN 0.303 nan 8.230 nan 0.000 0.480 219 I N -4.203 116.384 120.570 0.028 0.000 2.969 219 I HA 0.559 4.719 4.170 -0.017 0.000 0.307 219 I C -2.786 173.338 176.117 0.012 0.000 1.149 219 I CA -2.537 58.780 61.300 0.028 0.000 1.008 219 I CB 1.934 39.952 38.000 0.030 0.000 1.232 219 I HN -0.277 nan 8.210 nan 0.000 0.435 220 P HA 0.094 nan 4.420 nan 0.000 0.266 220 P C -0.322 176.975 177.300 -0.006 0.000 1.195 220 P CA 0.132 63.238 63.100 0.009 0.000 0.768 220 P CB 0.504 32.210 31.700 0.010 0.000 0.838 221 D N 2.534 122.921 120.400 -0.022 0.000 2.133 221 D HA -0.211 4.419 4.640 -0.017 0.000 0.192 221 D C 1.912 178.215 176.300 0.005 0.000 1.001 221 D CA 2.097 56.076 54.000 -0.034 0.000 0.844 221 D CB -0.576 40.206 40.800 -0.030 0.000 0.944 221 D HN 0.395 nan 8.370 nan 0.000 0.447 222 A N 0.326 123.158 122.820 0.020 0.000 1.972 222 A HA -0.110 4.200 4.320 -0.017 0.000 0.219 222 A C 2.507 180.139 177.584 0.080 0.000 1.169 222 A CA 1.044 53.109 52.037 0.047 0.000 0.635 222 A CB -0.477 18.543 19.000 0.033 0.000 0.810 222 A HN 0.168 nan 8.150 nan 0.000 0.446 223 V N 0.057 120.006 119.914 0.058 0.000 2.379 223 V HA -0.222 3.888 4.120 -0.017 0.000 0.245 223 V C 2.374 178.546 176.094 0.130 0.000 1.044 223 V CA 1.777 64.130 62.300 0.087 0.000 1.036 223 V CB -0.642 31.214 31.823 0.055 0.000 0.664 223 V HN 0.572 nan 8.190 nan 0.000 0.453 224 I N 0.219 120.833 120.570 0.074 0.000 2.163 224 I HA -0.270 3.890 4.170 -0.017 0.000 0.243 224 I C 2.563 178.723 176.117 0.073 0.000 1.085 224 I CA 1.973 63.308 61.300 0.058 0.000 1.347 224 I CB -0.674 37.324 38.000 -0.002 0.000 1.044 224 I HN 0.319 nan 8.210 nan 0.000 0.408 225 T N -0.214 114.383 114.554 0.071 0.000 2.708 225 T HA -0.266 4.073 4.350 -0.017 0.000 0.266 225 T C 1.781 176.541 174.700 0.101 0.000 1.037 225 T CA 1.606 63.744 62.100 0.064 0.000 1.146 225 T CB -0.511 68.393 68.868 0.059 0.000 0.865 225 T HN 0.354 nan 8.240 nan 0.000 0.435 226 Y N 1.424 121.762 120.300 0.063 0.000 2.128 226 Y HA -0.126 4.413 4.550 -0.018 0.000 0.284 226 Y C 2.095 178.076 175.900 0.135 0.000 1.154 226 Y CA 1.057 59.241 58.100 0.139 0.000 1.149 226 Y CB -0.421 38.088 38.460 0.083 0.000 0.976 226 Y HN 0.156 nan 8.280 nan 0.000 0.505 227 I N 0.260 120.967 120.570 0.228 0.000 2.163 227 I HA -0.357 3.802 4.170 -0.017 0.000 0.243 227 I C 2.591 178.706 176.117 -0.004 0.000 1.085 227 I CA 1.883 63.253 61.300 0.118 0.000 1.347 227 I CB -0.425 37.689 38.000 0.191 0.000 1.044 227 I HN 0.204 nan 8.210 nan 0.000 0.408 228 K N 0.855 121.254 120.400 -0.002 0.000 2.002 228 K HA -0.224 4.086 4.320 -0.017 0.000 0.209 228 K C 1.768 178.296 176.600 -0.119 0.000 1.048 228 K CA 1.969 58.229 56.287 -0.046 0.000 0.930 228 K CB -0.081 32.400 32.500 -0.032 0.000 0.714 228 K HN 0.173 nan 8.250 nan 0.000 0.438 229 D N 0.171 120.468 120.400 -0.171 0.000 2.133 229 D HA -0.179 4.450 4.640 -0.017 0.000 0.195 229 D C 1.408 177.398 176.300 -0.516 0.000 0.997 229 D CA 1.246 55.042 54.000 -0.339 0.000 0.840 229 D CB -0.208 40.337 40.800 -0.425 0.000 0.947 229 D HN 0.444 nan 8.370 nan 0.000 0.452 230 H N -0.928 117.926 119.070 -0.359 0.000 2.517 230 H HA 0.284 4.829 4.556 -0.018 0.000 0.282 230 H C 1.132 176.289 175.328 -0.285 0.000 1.023 230 H CA 0.505 56.331 56.048 -0.371 0.000 1.169 230 H CB 0.508 29.879 29.762 -0.651 0.000 1.454 230 H HN 0.115 nan 8.280 nan 0.000 0.556 231 G N 1.852 110.565 108.800 -0.146 0.000 2.283 231 G HA2 -0.287 3.662 3.960 -0.017 0.000 0.280 231 G HA3 -0.287 3.662 3.960 -0.017 0.000 0.280 231 G C 0.257 175.068 174.900 -0.148 0.000 1.029 231 G CA 0.120 45.151 45.100 -0.114 0.000 0.840 231 G HN 0.297 nan 8.290 nan 0.000 0.505 232 L N -1.272 119.818 121.223 -0.221 0.000 2.418 232 L HA 0.414 4.744 4.340 -0.017 0.000 0.265 232 L C 1.467 178.181 176.870 -0.260 0.000 1.143 232 L CA -0.731 53.862 54.840 -0.412 0.000 0.809 232 L CB 0.387 42.042 42.059 -0.675 0.000 1.124 232 L HN 0.421 nan 8.230 nan 0.000 0.456 233 Y N -0.843 119.440 120.300 -0.028 0.000 3.929 233 Y HA -0.268 4.275 4.550 -0.012 0.000 0.225 233 Y C 0.831 176.713 175.900 -0.030 0.000 1.200 233 Y CA 0.340 58.425 58.100 -0.025 0.000 1.791 233 Y CB -2.043 36.401 38.460 -0.027 0.000 1.561 233 Y HN 0.809 nan 8.280 nan 0.000 0.657 234 T N 0.000 114.584 114.554 0.051 0.000 3.816 234 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 234 T CA 0.000 62.115 62.100 0.026 0.000 1.349 234 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658