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 1nup_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 0.000 174.553 174.600 -0.078 0.000 1.055 3 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 3 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 4 R N 0.036 120.490 120.500 -0.077 0.000 2.459 4 R HA 0.600 4.928 4.340 -0.020 0.000 0.281 4 R C -0.594 175.674 176.300 -0.053 0.000 1.050 4 R CA -0.491 55.553 56.100 -0.092 0.000 1.055 4 R CB 0.528 30.776 30.300 -0.086 0.000 1.045 4 R HN 0.533 nan 8.270 nan 0.000 0.495 5 I N 4.394 124.928 120.570 -0.060 0.000 2.416 5 I HA 0.159 4.317 4.170 -0.020 0.000 0.288 5 I C -1.971 174.223 176.117 0.128 0.000 1.051 5 I CA -2.167 59.155 61.300 0.037 0.000 1.375 5 I CB 1.215 39.252 38.000 0.062 0.000 1.407 5 I HN 0.245 nan 8.210 nan 0.000 0.516 6 P HA 0.198 nan 4.420 nan 0.000 0.276 6 P C -0.914 176.473 177.300 0.145 0.000 1.230 6 P CA -0.132 63.033 63.100 0.109 0.000 0.776 6 P CB 1.010 32.754 31.700 0.074 0.000 0.888 7 V N 3.985 123.986 119.914 0.146 0.000 2.789 7 V HA 0.387 4.495 4.120 -0.020 0.000 0.311 7 V C -0.201 175.974 176.094 0.134 0.000 1.073 7 V CA -0.735 61.643 62.300 0.129 0.000 0.921 7 V CB 2.624 34.493 31.823 0.077 0.000 1.009 7 V HN 0.201 nan 8.190 nan 0.000 0.426 8 V N 5.369 125.365 119.914 0.136 0.000 2.495 8 V HA 0.523 4.631 4.120 -0.020 0.000 0.298 8 V C -0.373 175.811 176.094 0.151 0.000 1.031 8 V CA -0.556 61.837 62.300 0.155 0.000 0.871 8 V CB 1.829 33.726 31.823 0.123 0.000 0.988 8 V HN 0.625 nan 8.190 nan 0.000 0.432 9 L N 5.362 126.712 121.223 0.211 0.000 2.295 9 L HA 0.600 4.928 4.340 -0.020 0.000 0.285 9 L C -0.704 176.267 176.870 0.168 0.000 1.035 9 L CA -0.579 54.367 54.840 0.176 0.000 0.806 9 L CB 1.601 43.804 42.059 0.240 0.000 1.214 9 L HN 0.464 nan 8.230 nan 0.000 0.426 10 L N 3.708 124.970 121.223 0.065 0.000 2.333 10 L HA 0.803 5.131 4.340 -0.020 0.000 0.280 10 L C -0.458 176.436 176.870 0.040 0.000 1.004 10 L CA -0.142 54.719 54.840 0.035 0.000 0.820 10 L CB 1.606 43.635 42.059 -0.050 0.000 1.247 10 L HN 0.634 nan 8.230 nan 0.000 0.416 11 A N 4.709 127.609 122.820 0.133 0.000 2.304 11 A HA 0.688 4.996 4.320 -0.020 0.000 0.314 11 A C -0.864 176.889 177.584 0.282 0.000 1.187 11 A CA -0.445 51.691 52.037 0.164 0.000 0.810 11 A CB 0.709 19.857 19.000 0.246 0.000 1.183 11 A HN 0.769 nan 8.150 nan 0.000 0.487 12 C N 2.032 121.454 119.300 0.203 0.000 2.329 12 C HA 0.968 5.416 4.460 -0.020 0.000 0.329 12 C C 0.872 175.917 174.990 0.091 0.000 1.275 12 C CA 0.552 59.691 59.018 0.202 0.000 1.726 12 C CB 0.500 28.314 27.740 0.123 0.000 2.291 12 C HN 1.303 nan 8.230 nan 0.000 0.514 13 G N 1.814 110.629 108.800 0.025 0.000 2.342 13 G HA2 0.371 4.319 3.960 -0.020 0.000 0.297 13 G HA3 0.371 4.319 3.960 -0.020 0.000 0.297 13 G C 0.361 175.058 174.900 -0.338 0.000 1.313 13 G CA 0.003 44.889 45.100 -0.356 0.000 0.830 13 G HN 0.437 nan 8.290 nan 0.000 0.506 14 S N -0.992 114.502 115.700 -0.343 0.000 2.355 14 S HA 0.069 4.527 4.470 -0.020 0.000 0.222 14 S C 0.866 175.445 174.600 -0.036 0.000 1.031 14 S CA 1.400 59.537 58.200 -0.106 0.000 0.993 14 S CB -0.564 62.621 63.200 -0.024 0.000 0.859 14 S HN 0.936 nan 8.310 nan 0.000 0.453 15 F N 1.509 121.427 119.950 -0.053 0.000 2.773 15 F HA -0.186 4.329 4.527 -0.019 0.000 0.251 15 F C 0.520 176.376 175.800 0.093 0.000 1.020 15 F CA 0.176 58.155 58.000 -0.036 0.000 0.924 15 F CB -1.661 37.300 39.000 -0.065 0.000 0.919 15 F HN 0.286 nan 8.300 nan 0.000 0.846 16 N N 1.730 120.552 118.700 0.204 0.000 2.757 16 N HA 0.233 4.961 4.740 -0.020 0.000 0.296 16 N C -2.709 172.851 175.510 0.084 0.000 1.874 16 N CA -1.358 51.833 53.050 0.236 0.000 0.885 16 N CB 1.231 39.837 38.487 0.198 0.000 1.242 16 N HN 0.096 nan 8.380 nan 0.000 0.488 17 P HA 0.276 nan 4.420 nan 0.000 0.289 17 P C 0.009 177.484 177.300 0.293 0.000 1.300 17 P CA -0.633 62.595 63.100 0.214 0.000 0.828 17 P CB 1.928 33.735 31.700 0.177 0.000 1.235 18 I N 0.725 121.501 120.570 0.343 0.000 2.692 18 I HA 0.104 4.262 4.170 -0.020 0.000 0.284 18 I C 0.434 176.756 176.117 0.341 0.000 1.159 18 I CA 0.658 62.273 61.300 0.526 0.000 1.423 18 I CB 0.606 38.781 38.000 0.291 0.000 1.380 18 I HN 0.494 nan 8.210 nan 0.000 0.580 19 T N 2.413 117.157 114.554 0.317 0.000 2.910 19 T HA 0.352 4.690 4.350 -0.020 0.000 0.287 19 T C 0.780 175.497 174.700 0.028 0.000 1.050 19 T CA -0.854 61.248 62.100 0.003 0.000 1.011 19 T CB 1.277 69.995 68.868 -0.251 0.000 1.195 19 T HN 0.572 nan 8.240 nan 0.000 0.540 20 N N -0.060 118.648 118.700 0.014 0.000 2.289 20 N HA -0.054 4.674 4.740 -0.020 0.000 0.184 20 N C 1.659 177.196 175.510 0.046 0.000 1.016 20 N CA 1.056 54.134 53.050 0.047 0.000 0.872 20 N CB -0.534 37.985 38.487 0.053 0.000 0.973 20 N HN 0.734 nan 8.380 nan 0.000 0.433 21 M N -0.228 119.357 119.600 -0.026 0.000 2.200 21 M HA -0.115 4.353 4.480 -0.020 0.000 0.265 21 M C 1.499 177.845 176.300 0.077 0.000 1.066 21 M CA 1.539 56.831 55.300 -0.014 0.000 1.127 21 M CB -0.164 32.384 32.600 -0.087 0.000 1.379 21 M HN 0.194 nan 8.290 nan 0.000 0.420 22 H N 0.172 119.330 119.070 0.148 0.000 2.387 22 H HA -0.112 4.433 4.556 -0.018 0.000 0.299 22 H C 2.034 177.541 175.328 0.298 0.000 1.090 22 H CA 1.682 57.870 56.048 0.234 0.000 1.332 22 H CB -0.115 29.869 29.762 0.370 0.000 1.386 22 H HN 0.364 nan 8.280 nan 0.000 0.516 23 L N 0.041 121.471 121.223 0.346 0.000 2.109 23 L HA -0.120 4.208 4.340 -0.020 0.000 0.207 23 L C 2.619 179.654 176.870 0.274 0.000 1.086 23 L CA 0.778 55.778 54.840 0.266 0.000 0.760 23 L CB -0.157 41.971 42.059 0.115 0.000 0.910 23 L HN 0.117 nan 8.230 nan 0.000 0.437 24 R N 0.598 121.219 120.500 0.202 0.000 2.096 24 R HA -0.137 4.191 4.340 -0.020 0.000 0.235 24 R C 2.159 178.569 176.300 0.184 0.000 1.127 24 R CA 1.635 57.836 56.100 0.169 0.000 0.968 24 R CB -0.393 29.973 30.300 0.110 0.000 0.861 24 R HN 0.242 nan 8.270 nan 0.000 0.440 25 M N -0.905 118.800 119.600 0.176 0.000 2.108 25 M HA -0.151 4.317 4.480 -0.020 0.000 0.261 25 M C 1.732 178.083 176.300 0.085 0.000 1.066 25 M CA 1.740 57.093 55.300 0.089 0.000 1.107 25 M CB -0.369 32.248 32.600 0.028 0.000 1.356 25 M HN 0.092 nan 8.290 nan 0.000 0.406 26 F N 0.681 120.712 119.950 0.135 0.000 2.134 26 F HA -0.209 4.306 4.527 -0.020 0.000 0.299 26 F C 2.621 178.644 175.800 0.372 0.000 1.097 26 F CA 1.287 59.416 58.000 0.214 0.000 1.264 26 F CB -0.374 38.648 39.000 0.038 0.000 1.001 26 F HN 0.118 nan 8.300 nan 0.000 0.479 27 E N 0.045 120.548 120.200 0.504 0.000 2.051 27 E HA -0.149 4.189 4.350 -0.020 0.000 0.192 27 E C 2.574 179.285 176.600 0.186 0.000 0.991 27 E CA 1.279 57.901 56.400 0.370 0.000 0.799 27 E CB -0.895 28.973 29.700 0.279 0.000 0.748 27 E HN 0.229 nan 8.360 nan 0.000 0.449 28 V N 1.791 121.795 119.914 0.149 0.000 2.343 28 V HA -0.253 3.855 4.120 -0.020 0.000 0.247 28 V C 2.473 178.613 176.094 0.077 0.000 1.051 28 V CA 1.839 64.193 62.300 0.089 0.000 1.036 28 V CB -0.871 30.989 31.823 0.062 0.000 0.654 28 V HN 0.250 nan 8.190 nan 0.000 0.451 29 A N 0.041 122.904 122.820 0.072 0.000 1.902 29 A HA -0.252 4.056 4.320 -0.020 0.000 0.217 29 A C 2.405 180.000 177.584 0.018 0.000 1.181 29 A CA 2.057 54.122 52.037 0.047 0.000 0.623 29 A CB -0.551 18.449 19.000 -0.001 0.000 0.818 29 A HN 0.507 nan 8.150 nan 0.000 0.443 30 R N -0.405 120.082 120.500 -0.022 0.000 2.073 30 R HA -0.166 4.162 4.340 -0.020 0.000 0.234 30 R C 1.486 177.540 176.300 -0.409 0.000 1.134 30 R CA 1.875 57.784 56.100 -0.319 0.000 0.952 30 R CB -0.366 29.606 30.300 -0.547 0.000 0.850 30 R HN 0.407 nan 8.270 nan 0.000 0.433 31 D N -0.589 119.700 120.400 -0.185 0.000 2.117 31 D HA -0.186 4.442 4.640 -0.020 0.000 0.197 31 D C 1.733 178.031 176.300 -0.003 0.000 0.987 31 D CA 1.504 55.452 54.000 -0.085 0.000 0.829 31 D CB -0.402 40.400 40.800 0.003 0.000 0.961 31 D HN 0.422 nan 8.370 nan 0.000 0.460 32 H N 0.468 119.514 119.070 -0.039 0.000 2.290 32 H HA -0.021 4.525 4.556 -0.018 0.000 0.298 32 H C 2.184 177.526 175.328 0.024 0.000 1.087 32 H CA 1.393 57.443 56.048 0.004 0.000 1.291 32 H CB -0.410 29.355 29.762 0.005 0.000 1.369 32 H HN 0.051 nan 8.280 nan 0.000 0.492 33 L N -0.641 120.540 121.223 -0.069 0.000 2.046 33 L HA -0.208 4.120 4.340 -0.020 0.000 0.208 33 L C 2.443 179.385 176.870 0.121 0.000 1.077 33 L CA 1.689 56.490 54.840 -0.065 0.000 0.747 33 L CB -0.632 41.353 42.059 -0.124 0.000 0.896 33 L HN 0.540 nan 8.230 nan 0.000 0.432 34 H N -0.664 118.384 119.070 -0.036 0.000 2.387 34 H HA -0.163 4.381 4.556 -0.019 0.000 0.299 34 H C 2.209 177.510 175.328 -0.045 0.000 1.090 34 H CA 0.829 56.859 56.048 -0.031 0.000 1.332 34 H CB 0.175 29.904 29.762 -0.055 0.000 1.386 34 H HN 0.445 nan 8.280 nan 0.000 0.516 35 Q N 0.124 119.957 119.800 0.056 0.000 2.364 35 Q HA -0.100 4.228 4.340 -0.020 0.000 0.207 35 Q C 2.286 178.262 176.000 -0.039 0.000 0.970 35 Q CA 1.544 57.342 55.803 -0.008 0.000 0.888 35 Q CB 0.104 28.824 28.738 -0.031 0.000 0.951 35 Q HN 0.532 nan 8.270 nan 0.000 0.469 36 T N -3.712 110.812 114.554 -0.051 0.000 3.085 36 T HA 0.090 4.428 4.350 -0.020 0.000 0.263 36 T C 1.550 176.240 174.700 -0.016 0.000 1.127 36 T CA 0.700 62.789 62.100 -0.019 0.000 1.103 36 T CB 0.066 68.977 68.868 0.071 0.000 0.921 36 T HN 0.438 nan 8.240 nan 0.000 0.510 37 G N 2.119 110.908 108.800 -0.018 0.000 2.189 37 G HA2 -0.356 3.592 3.960 -0.020 0.000 0.267 37 G HA3 -0.356 3.592 3.960 -0.020 0.000 0.267 37 G C 0.780 175.613 174.900 -0.112 0.000 0.975 37 G CA 0.737 45.804 45.100 -0.055 0.000 0.644 37 G HN 0.797 nan 8.290 nan 0.000 0.537 38 M N -2.199 117.289 119.600 -0.188 0.000 2.313 38 M HA 0.589 5.057 4.480 -0.020 0.000 0.273 38 M C 0.225 176.179 176.300 -0.577 0.000 1.049 38 M CA -0.221 54.839 55.300 -0.400 0.000 1.004 38 M CB 0.439 32.726 32.600 -0.521 0.000 1.461 38 M HN 0.109 nan 8.290 nan 0.000 0.514 39 Y N 0.917 121.204 120.300 -0.022 0.000 2.562 39 Y HA 0.615 5.153 4.550 -0.019 0.000 0.343 39 Y C -0.521 175.387 175.900 0.013 0.000 1.025 39 Y CA -0.892 57.207 58.100 -0.001 0.000 1.082 39 Y CB 1.628 40.085 38.460 -0.006 0.000 1.264 39 Y HN 0.102 nan 8.280 nan 0.000 0.478 40 Q N 1.668 121.588 119.800 0.200 0.000 2.294 40 Q HA 0.522 4.850 4.340 -0.020 0.000 0.264 40 Q C -2.084 174.043 176.000 0.212 0.000 0.992 40 Q CA -0.620 55.240 55.803 0.095 0.000 0.747 40 Q CB 1.630 30.350 28.738 -0.029 0.000 1.262 40 Q HN 0.625 nan 8.270 nan 0.000 0.452 41 V N 6.683 126.820 119.914 0.372 0.000 2.455 41 V HA 0.107 4.215 4.120 -0.020 0.000 0.273 41 V C 1.141 177.293 176.094 0.097 0.000 1.045 41 V CA 0.233 62.615 62.300 0.137 0.000 0.976 41 V CB 0.577 32.339 31.823 -0.102 0.000 0.993 41 V HN 0.854 nan 8.190 nan 0.000 0.475 42 I N 1.395 122.045 120.570 0.134 0.000 4.070 42 I HA 0.456 4.614 4.170 -0.020 0.000 0.328 42 I C 0.506 176.759 176.117 0.227 0.000 1.298 42 I CA 0.297 61.678 61.300 0.135 0.000 1.173 42 I CB 0.392 38.454 38.000 0.102 0.000 1.051 42 I HN 0.669 nan 8.210 nan 0.000 0.409 43 Q N 0.639 120.638 119.800 0.331 0.000 2.594 43 Q HA 0.599 4.927 4.340 -0.020 0.000 0.278 43 Q C -1.524 174.729 176.000 0.422 0.000 0.961 43 Q CA -0.645 55.384 55.803 0.376 0.000 0.844 43 Q CB 2.225 31.067 28.738 0.172 0.000 1.475 43 Q HN 0.324 nan 8.270 nan 0.000 0.389 44 G N 2.181 111.075 108.800 0.156 0.000 2.542 44 G HA2 0.742 4.690 3.960 -0.020 0.000 0.311 44 G HA3 0.742 4.690 3.960 -0.020 0.000 0.311 44 G C -1.193 173.584 174.900 -0.204 0.000 1.298 44 G CA -0.493 44.596 45.100 -0.018 0.000 0.973 44 G HN 0.507 nan 8.290 nan 0.000 0.487 45 I N 2.479 123.028 120.570 -0.034 0.000 2.447 45 I HA 0.305 4.463 4.170 -0.020 0.000 0.287 45 I C -0.715 175.351 176.117 -0.085 0.000 1.023 45 I CA -0.843 60.366 61.300 -0.152 0.000 1.083 45 I CB 2.197 40.074 38.000 -0.205 0.000 1.245 45 I HN 0.109 nan 8.210 nan 0.000 0.434 46 I N 4.446 124.859 120.570 -0.261 0.000 2.315 46 I HA 0.208 4.366 4.170 -0.020 0.000 0.291 46 I C 0.303 176.259 176.117 -0.269 0.000 1.006 46 I CA 0.086 61.171 61.300 -0.358 0.000 1.265 46 I CB 1.478 39.062 38.000 -0.695 0.000 1.387 46 I HN 0.478 nan 8.210 nan 0.000 0.475 47 S N 8.910 124.556 115.700 -0.091 0.000 2.542 47 S HA 0.498 4.956 4.470 -0.020 0.000 0.245 47 S C -2.554 172.158 174.600 0.188 0.000 1.325 47 S CA -1.344 56.886 58.200 0.050 0.000 1.176 47 S CB 0.727 63.994 63.200 0.112 0.000 1.045 47 S HN 0.241 nan 8.310 nan 0.000 0.481 48 P HA 0.041 nan 4.420 nan 0.000 0.268 48 P C -0.068 177.336 177.300 0.174 0.000 1.204 48 P CA -0.165 63.104 63.100 0.282 0.000 0.768 48 P CB 0.621 32.417 31.700 0.160 0.000 0.842 49 V N 3.778 123.788 119.914 0.159 0.000 3.051 49 V HA 0.059 4.167 4.120 -0.020 0.000 0.306 49 V C 0.749 176.917 176.094 0.122 0.000 1.083 49 V CA -0.392 61.971 62.300 0.105 0.000 1.104 49 V CB 0.599 32.444 31.823 0.037 0.000 1.027 49 V HN 0.577 nan 8.190 nan 0.000 0.483 50 N N 2.850 121.637 118.700 0.145 0.000 2.479 50 N HA -0.010 4.718 4.740 -0.020 0.000 0.257 50 N C 0.486 176.090 175.510 0.157 0.000 1.232 50 N CA -0.061 53.065 53.050 0.126 0.000 0.920 50 N CB 0.945 39.514 38.487 0.137 0.000 1.105 50 N HN 0.687 nan 8.380 nan 0.000 0.444 51 D N 0.701 121.159 120.400 0.097 0.000 2.309 51 D HA -0.123 4.505 4.640 -0.020 0.000 0.212 51 D C 1.528 177.879 176.300 0.085 0.000 0.968 51 D CA 1.239 55.291 54.000 0.086 0.000 0.882 51 D CB -0.057 40.772 40.800 0.048 0.000 0.918 51 D HN 0.717 nan 8.370 nan 0.000 0.503 52 T N -2.323 112.295 114.554 0.106 0.000 3.085 52 T HA -0.141 4.197 4.350 -0.020 0.000 0.263 52 T C 0.926 175.666 174.700 0.068 0.000 1.127 52 T CA -0.216 61.933 62.100 0.083 0.000 1.103 52 T CB -0.438 68.490 68.868 0.099 0.000 0.921 52 T HN -0.004 nan 8.240 nan 0.000 0.510 53 Y N 2.927 123.196 120.300 -0.050 0.000 2.497 53 Y HA 0.403 4.941 4.550 -0.022 0.000 0.334 53 Y C 1.158 176.918 175.900 -0.233 0.000 1.199 53 Y CA 0.488 58.441 58.100 -0.246 0.000 1.425 53 Y CB -0.183 38.140 38.460 -0.228 0.000 1.291 53 Y HN 0.657 nan 8.280 nan 0.000 0.562 54 G N 5.035 113.118 108.800 -1.196 0.000 2.801 54 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.244 54 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.244 54 G C 0.358 174.986 174.900 -0.454 0.000 1.385 54 G CA 0.301 44.812 45.100 -0.982 0.000 0.894 54 G HN 0.802 nan 8.290 nan 0.000 0.562 55 K N -0.094 120.093 120.400 -0.354 0.000 2.323 55 K HA 0.105 4.413 4.320 -0.020 0.000 0.197 55 K C 1.460 177.977 176.600 -0.139 0.000 1.043 55 K CA 0.551 56.714 56.287 -0.206 0.000 0.997 55 K CB 0.320 32.717 32.500 -0.172 0.000 0.807 55 K HN 0.502 nan 8.250 nan 0.000 0.497 56 K N 1.773 122.090 120.400 -0.137 0.000 2.126 56 K HA 0.019 4.327 4.320 -0.020 0.000 0.257 56 K C -0.680 175.899 176.600 -0.036 0.000 1.007 56 K CA -0.292 55.955 56.287 -0.067 0.000 0.928 56 K CB 0.767 33.239 32.500 -0.046 0.000 1.013 56 K HN -0.164 nan 8.250 nan 0.000 0.473 57 D N 2.978 123.378 120.400 0.001 0.000 2.277 57 D HA 0.232 4.860 4.640 -0.020 0.000 0.249 57 D C -0.537 175.805 176.300 0.069 0.000 1.134 57 D CA -0.074 53.943 54.000 0.027 0.000 0.863 57 D CB 0.697 41.515 40.800 0.031 0.000 1.143 57 D HN 0.336 nan 8.370 nan 0.000 0.458 58 L N 1.754 123.023 121.223 0.078 0.000 2.342 58 L HA 0.582 4.910 4.340 -0.020 0.000 0.271 58 L C 0.666 177.607 176.870 0.118 0.000 1.008 58 L CA -1.133 53.780 54.840 0.123 0.000 0.818 58 L CB 1.746 43.877 42.059 0.120 0.000 1.296 58 L HN 0.302 nan 8.230 nan 0.000 0.427 59 A N 1.706 124.616 122.820 0.151 0.000 2.448 59 A HA 0.562 4.870 4.320 -0.020 0.000 0.239 59 A C 0.503 178.166 177.584 0.132 0.000 1.080 59 A CA 0.066 52.155 52.037 0.087 0.000 0.779 59 A CB 0.253 19.258 19.000 0.007 0.000 1.026 59 A HN 0.840 nan 8.150 nan 0.000 0.499 60 A N 0.921 123.833 122.820 0.153 0.000 2.561 60 A HA 0.353 4.661 4.320 -0.020 0.000 0.234 60 A C 1.608 179.229 177.584 0.062 0.000 1.055 60 A CA 0.479 52.556 52.037 0.068 0.000 0.756 60 A CB -0.308 18.662 19.000 -0.049 0.000 0.986 60 A HN 1.970 nan 8.150 nan 0.000 0.505 61 S N 1.230 116.955 115.700 0.042 0.000 2.419 61 S HA -0.280 4.178 4.470 -0.020 0.000 0.235 61 S C 1.657 176.252 174.600 -0.009 0.000 1.019 61 S CA 1.804 60.026 58.200 0.037 0.000 0.982 61 S CB -0.752 62.465 63.200 0.028 0.000 0.789 61 S HN 1.013 nan 8.310 nan 0.000 0.490 62 H N 1.820 120.809 119.070 -0.136 0.000 2.319 62 H HA -0.161 4.384 4.556 -0.020 0.000 0.297 62 H C 2.152 177.382 175.328 -0.164 0.000 1.097 62 H CA 2.445 58.379 56.048 -0.191 0.000 1.285 62 H CB -0.399 29.174 29.762 -0.316 0.000 1.368 62 H HN 0.507 nan 8.280 nan 0.000 0.495 63 H N 0.008 119.096 119.070 0.029 0.000 2.389 63 H HA 0.021 4.565 4.556 -0.020 0.000 0.299 63 H C 2.472 177.710 175.328 -0.151 0.000 1.081 63 H CA 1.353 57.386 56.048 -0.025 0.000 1.345 63 H CB -0.080 29.765 29.762 0.139 0.000 1.393 63 H HN 0.405 nan 8.280 nan 0.000 0.520 64 R N 0.089 120.632 120.500 0.071 0.000 2.092 64 R HA -0.047 4.281 4.340 -0.020 0.000 0.231 64 R C 2.429 178.690 176.300 -0.064 0.000 1.119 64 R CA 0.883 57.017 56.100 0.056 0.000 0.970 64 R CB -0.161 30.222 30.300 0.138 0.000 0.864 64 R HN 0.060 nan 8.270 nan 0.000 0.440 65 V N 1.044 120.886 119.914 -0.120 0.000 2.358 65 V HA -0.225 3.883 4.120 -0.020 0.000 0.246 65 V C 2.434 178.369 176.094 -0.265 0.000 1.047 65 V CA 1.938 64.132 62.300 -0.175 0.000 1.035 65 V CB -0.595 31.128 31.823 -0.167 0.000 0.658 65 V HN 0.391 nan 8.190 nan 0.000 0.452 66 A N -0.420 122.169 122.820 -0.385 0.000 1.858 66 A HA -0.258 4.050 4.320 -0.020 0.000 0.216 66 A C 2.245 179.510 177.584 -0.531 0.000 1.190 66 A CA 2.308 54.035 52.037 -0.516 0.000 0.617 66 A CB -0.505 18.028 19.000 -0.777 0.000 0.827 66 A HN 0.482 nan 8.150 nan 0.000 0.443 67 M N -0.563 118.706 119.600 -0.550 0.000 2.108 67 M HA -0.176 4.292 4.480 -0.020 0.000 0.261 67 M C 2.526 178.709 176.300 -0.195 0.000 1.066 67 M CA 1.468 56.562 55.300 -0.342 0.000 1.107 67 M CB -0.481 32.031 32.600 -0.146 0.000 1.356 67 M HN 0.506 nan 8.290 nan 0.000 0.406 68 A N 0.358 123.065 122.820 -0.190 0.000 1.902 68 A HA -0.197 4.111 4.320 -0.020 0.000 0.217 68 A C 2.163 179.619 177.584 -0.213 0.000 1.181 68 A CA 1.862 53.775 52.037 -0.207 0.000 0.623 68 A CB -0.756 18.070 19.000 -0.290 0.000 0.818 68 A HN 0.485 nan 8.150 nan 0.000 0.443 69 R N -0.272 120.101 120.500 -0.212 0.000 2.083 69 R HA -0.098 4.229 4.340 -0.020 0.000 0.237 69 R C 1.948 178.161 176.300 -0.145 0.000 1.137 69 R CA 1.721 57.713 56.100 -0.179 0.000 0.951 69 R CB -0.432 29.768 30.300 -0.166 0.000 0.851 69 R HN 0.512 nan 8.270 nan 0.000 0.434 70 L N 0.229 121.365 121.223 -0.144 0.000 2.056 70 L HA -0.101 4.227 4.340 -0.020 0.000 0.207 70 L C 2.742 179.569 176.870 -0.072 0.000 1.078 70 L CA 1.234 56.022 54.840 -0.087 0.000 0.749 70 L CB -0.536 41.482 42.059 -0.068 0.000 0.901 70 L HN 0.339 nan 8.230 nan 0.000 0.433 71 A N -0.020 122.747 122.820 -0.088 0.000 1.972 71 A HA -0.126 4.182 4.320 -0.020 0.000 0.219 71 A C 2.088 179.612 177.584 -0.101 0.000 1.169 71 A CA 1.344 53.338 52.037 -0.072 0.000 0.635 71 A CB -0.574 18.387 19.000 -0.065 0.000 0.810 71 A HN 0.418 nan 8.150 nan 0.000 0.446 72 L N -0.888 120.247 121.223 -0.148 0.000 2.591 72 L HA 0.016 4.344 4.340 -0.020 0.000 0.228 72 L C 2.262 179.050 176.870 -0.137 0.000 1.133 72 L CA 0.184 54.913 54.840 -0.186 0.000 0.880 72 L CB -0.139 41.761 42.059 -0.266 0.000 1.033 72 L HN 0.332 nan 8.230 nan 0.000 0.450 73 Q N 0.656 120.400 119.800 -0.092 0.000 2.170 73 Q HA -0.163 4.165 4.340 -0.020 0.000 0.203 73 Q C 2.001 177.974 176.000 -0.044 0.000 0.976 73 Q CA 1.934 57.701 55.803 -0.061 0.000 0.858 73 Q CB -0.157 28.559 28.738 -0.038 0.000 0.907 73 Q HN 0.486 nan 8.270 nan 0.000 0.433 74 T N -3.194 111.336 114.554 -0.040 0.000 3.235 74 T HA 0.275 4.613 4.350 -0.020 0.000 0.251 74 T C 0.376 175.067 174.700 -0.016 0.000 1.060 74 T CA 0.085 62.176 62.100 -0.015 0.000 0.949 74 T CB 0.159 69.029 68.868 0.003 0.000 1.020 74 T HN 0.058 nan 8.240 nan 0.000 0.564 75 S N 1.737 117.399 115.700 -0.063 0.000 2.475 75 S HA 0.401 4.859 4.470 -0.020 0.000 0.298 75 S C 0.361 174.942 174.600 -0.032 0.000 1.119 75 S CA -0.651 57.501 58.200 -0.079 0.000 1.085 75 S CB 1.085 64.118 63.200 -0.279 0.000 1.028 75 S HN 0.485 nan 8.310 nan 0.000 0.489 76 D N 3.277 123.736 120.400 0.099 0.000 2.363 76 D HA 0.084 4.712 4.640 -0.020 0.000 0.214 76 D C 0.887 177.314 176.300 0.212 0.000 1.093 76 D CA -0.149 53.925 54.000 0.123 0.000 0.837 76 D CB -0.145 40.737 40.800 0.135 0.000 0.948 76 D HN 0.743 nan 8.370 nan 0.000 0.507 77 W N 0.080 121.350 121.300 -0.050 0.000 1.857 77 W HA 0.391 5.037 4.660 -0.023 0.000 0.244 77 W C -0.912 175.547 176.519 -0.100 0.000 0.859 77 W CA -0.497 56.819 57.345 -0.049 0.000 1.112 77 W CB -0.109 29.344 29.460 -0.012 0.000 0.967 77 W HN -0.249 nan 8.180 nan 0.000 0.524 78 I N 4.111 124.226 120.570 -0.759 0.000 2.441 78 I HA 0.493 4.651 4.170 -0.020 0.000 0.295 78 I C 0.160 175.956 176.117 -0.535 0.000 0.994 78 I CA -0.931 59.824 61.300 -0.907 0.000 1.144 78 I CB 1.834 39.010 38.000 -1.373 0.000 1.314 78 I HN -0.143 nan 8.210 nan 0.000 0.445 79 R N 4.526 124.770 120.500 -0.427 0.000 2.808 79 R HA 0.788 5.116 4.340 -0.020 0.000 0.272 79 R C -1.749 174.374 176.300 -0.294 0.000 0.995 79 R CA -0.789 55.136 56.100 -0.292 0.000 0.917 79 R CB 2.139 32.334 30.300 -0.174 0.000 1.217 79 R HN 0.369 nan 8.270 nan 0.000 0.471 80 V N 1.069 120.840 119.914 -0.238 0.000 2.539 80 V HA 0.352 4.460 4.120 -0.020 0.000 0.292 80 V C -1.021 175.001 176.094 -0.120 0.000 1.045 80 V CA -0.249 61.916 62.300 -0.224 0.000 0.945 80 V CB 1.549 33.234 31.823 -0.230 0.000 0.993 80 V HN 0.883 nan 8.190 nan 0.000 0.464 81 D N 6.841 127.199 120.400 -0.070 0.000 2.505 81 D HA 0.440 5.068 4.640 -0.020 0.000 0.250 81 D C -2.165 174.197 176.300 0.103 0.000 1.164 81 D CA -1.526 52.508 54.000 0.057 0.000 0.870 81 D CB 2.639 43.530 40.800 0.151 0.000 1.160 81 D HN 0.444 nan 8.370 nan 0.000 0.549 82 P HA -0.003 nan 4.420 nan 0.000 0.245 82 P C 1.441 178.801 177.300 0.100 0.000 1.212 82 P CA -0.160 62.977 63.100 0.061 0.000 0.774 82 P CB 0.078 31.782 31.700 0.008 0.000 0.999 83 W N 2.727 124.030 121.300 0.005 0.000 2.302 83 W HA -0.234 4.413 4.660 -0.021 0.000 0.320 83 W C 2.306 178.759 176.519 -0.110 0.000 1.241 83 W CA 2.437 59.739 57.345 -0.072 0.000 1.264 83 W CB -0.589 28.790 29.460 -0.134 0.000 1.154 83 W HN 0.033 nan 8.180 nan 0.000 0.483 84 E N -0.075 120.179 120.200 0.090 0.000 2.070 84 E HA -0.294 4.044 4.350 -0.020 0.000 0.197 84 E C 2.191 178.632 176.600 -0.266 0.000 1.004 84 E CA 2.392 58.680 56.400 -0.187 0.000 0.805 84 E CB -0.514 29.259 29.700 0.121 0.000 0.744 84 E HN 0.333 nan 8.360 nan 0.000 0.451 85 S N -0.424 115.206 115.700 -0.116 0.000 2.489 85 S HA -0.048 4.410 4.470 -0.020 0.000 0.228 85 S C 1.477 175.993 174.600 -0.139 0.000 0.995 85 S CA 0.695 58.844 58.200 -0.085 0.000 0.934 85 S CB -0.005 63.186 63.200 -0.015 0.000 0.771 85 S HN 0.292 nan 8.310 nan 0.000 0.522 86 E N 0.715 120.784 120.200 -0.219 0.000 2.481 86 E HA 0.089 4.427 4.350 -0.020 0.000 0.195 86 E C 0.257 176.676 176.600 -0.301 0.000 1.047 86 E CA 0.048 56.318 56.400 -0.217 0.000 0.867 86 E CB 0.148 29.733 29.700 -0.192 0.000 0.858 86 E HN 0.525 nan 8.360 nan 0.000 0.513 87 Q N -0.313 119.228 119.800 -0.432 0.000 2.443 87 Q HA 0.153 4.481 4.340 -0.020 0.000 0.232 87 Q C 1.018 176.884 176.000 -0.223 0.000 1.026 87 Q CA 0.142 55.694 55.803 -0.419 0.000 0.924 87 Q CB 0.746 29.131 28.738 -0.589 0.000 1.256 87 Q HN 0.105 nan 8.270 nan 0.000 0.519 88 A N 1.441 124.159 122.820 -0.170 0.000 1.933 88 A HA -0.156 4.152 4.320 -0.020 0.000 0.218 88 A C 0.660 178.209 177.584 -0.059 0.000 1.175 88 A CA 1.514 53.495 52.037 -0.094 0.000 0.628 88 A CB 0.167 19.124 19.000 -0.071 0.000 0.814 88 A HN 0.674 nan 8.150 nan 0.000 0.444 89 Q N -3.884 115.878 119.800 -0.064 0.000 2.544 89 Q HA 0.395 4.723 4.340 -0.020 0.000 0.291 89 Q C -1.231 174.789 176.000 0.035 0.000 1.068 89 Q CA -1.151 54.662 55.803 0.017 0.000 0.785 89 Q CB 1.457 30.225 28.738 0.050 0.000 1.481 89 Q HN 0.531 nan 8.270 nan 0.000 0.430 90 W N 2.312 123.588 121.300 -0.040 0.000 2.187 90 W HA 0.191 4.838 4.660 -0.021 0.000 0.348 90 W C -0.856 175.631 176.519 -0.054 0.000 1.282 90 W CA 0.507 57.831 57.345 -0.035 0.000 1.271 90 W CB 0.394 29.889 29.460 0.057 0.000 1.170 90 W HN 0.543 nan 8.180 nan 0.000 0.583 91 M N 4.394 123.352 119.600 -1.070 0.000 2.393 91 M HA 0.263 4.731 4.480 -0.020 0.000 0.299 91 M C -0.788 174.594 176.300 -1.530 0.000 1.103 91 M CA -0.666 54.033 55.300 -1.001 0.000 0.910 91 M CB 1.605 33.911 32.600 -0.489 0.000 1.659 91 M HN 0.503 nan 8.290 nan 0.000 0.445 92 E N 1.694 121.172 120.200 -1.204 0.000 2.442 92 E HA 0.032 4.370 4.350 -0.020 0.000 0.262 92 E C 0.696 177.037 176.600 -0.431 0.000 1.004 92 E CA 0.461 56.372 56.400 -0.814 0.000 0.928 92 E CB 0.653 30.192 29.700 -0.268 0.000 0.937 92 E HN 0.683 nan 8.360 nan 0.000 0.446 93 T N 1.367 115.793 114.554 -0.214 0.000 2.737 93 T HA -0.195 4.143 4.350 -0.020 0.000 0.269 93 T C 1.764 176.416 174.700 -0.080 0.000 1.040 93 T CA 1.045 63.116 62.100 -0.047 0.000 1.142 93 T CB -0.051 68.939 68.868 0.204 0.000 0.861 93 T HN 0.311 nan 8.240 nan 0.000 0.456 94 V N 1.280 121.120 119.914 -0.123 0.000 2.469 94 V HA -0.195 3.913 4.120 -0.020 0.000 0.251 94 V C 2.199 178.163 176.094 -0.218 0.000 1.064 94 V CA 1.748 63.916 62.300 -0.220 0.000 1.066 94 V CB -0.382 31.203 31.823 -0.396 0.000 0.667 94 V HN 0.508 nan 8.190 nan 0.000 0.461 95 K N -0.808 119.476 120.400 -0.193 0.000 2.217 95 K HA -0.036 4.272 4.320 -0.020 0.000 0.202 95 K C 1.890 178.487 176.600 -0.004 0.000 1.051 95 K CA 1.268 57.501 56.287 -0.089 0.000 0.952 95 K CB -0.132 32.319 32.500 -0.081 0.000 0.736 95 K HN 0.444 nan 8.250 nan 0.000 0.453 96 V N 1.690 121.606 119.914 0.003 0.000 2.453 96 V HA -0.182 3.926 4.120 -0.020 0.000 0.247 96 V C 2.143 178.265 176.094 0.047 0.000 1.048 96 V CA 1.331 63.717 62.300 0.145 0.000 1.049 96 V CB -0.377 31.553 31.823 0.178 0.000 0.672 96 V HN 0.232 nan 8.190 nan 0.000 0.457 97 L N -0.438 120.683 121.223 -0.170 0.000 2.046 97 L HA -0.165 4.163 4.340 -0.020 0.000 0.208 97 L C 2.828 179.490 176.870 -0.347 0.000 1.077 97 L CA 1.711 56.275 54.840 -0.460 0.000 0.747 97 L CB -0.502 40.866 42.059 -1.150 0.000 0.896 97 L HN 0.223 nan 8.230 nan 0.000 0.432 98 R N -1.213 119.171 120.500 -0.192 0.000 2.091 98 R HA -0.237 4.091 4.340 -0.020 0.000 0.238 98 R C 2.303 178.599 176.300 -0.006 0.000 1.136 98 R CA 1.762 57.906 56.100 0.072 0.000 0.959 98 R CB -0.679 29.672 30.300 0.085 0.000 0.856 98 R HN 0.415 nan 8.270 nan 0.000 0.437 99 H N 0.241 119.167 119.070 -0.240 0.000 2.321 99 H HA -0.122 4.422 4.556 -0.020 0.000 0.300 99 H C 1.919 176.927 175.328 -0.534 0.000 1.087 99 H CA 1.829 57.555 56.048 -0.537 0.000 1.319 99 H CB -0.125 28.936 29.762 -1.169 0.000 1.379 99 H HN 0.248 nan 8.280 nan 0.000 0.501 100 H N -1.471 117.361 119.070 -0.396 0.000 2.457 100 H HA -0.101 4.443 4.556 -0.019 0.000 0.294 100 H C 2.062 177.276 175.328 -0.189 0.000 1.064 100 H CA 1.464 57.309 56.048 -0.339 0.000 1.330 100 H CB -0.268 29.415 29.762 -0.132 0.000 1.395 100 H HN 0.604 nan 8.280 nan 0.000 0.541 101 H N 0.584 119.624 119.070 -0.051 0.000 2.326 101 H HA -0.045 4.499 4.556 -0.020 0.000 0.301 101 H C 2.234 177.531 175.328 -0.052 0.000 1.081 101 H CA 1.764 57.844 56.048 0.053 0.000 1.334 101 H CB 0.193 30.115 29.762 0.266 0.000 1.385 101 H HN 0.019 nan 8.280 nan 0.000 0.504 102 S N 0.170 115.779 115.700 -0.151 0.000 2.383 102 S HA -0.169 4.289 4.470 -0.020 0.000 0.229 102 S C 1.979 176.407 174.600 -0.286 0.000 1.030 102 S CA 1.364 59.431 58.200 -0.222 0.000 1.002 102 S CB -0.211 62.881 63.200 -0.179 0.000 0.829 102 S HN 0.466 nan 8.310 nan 0.000 0.467 103 K N 0.932 121.106 120.400 -0.377 0.000 2.209 103 K HA 0.012 4.320 4.320 -0.020 0.000 0.204 103 K C 1.770 178.251 176.600 -0.199 0.000 1.048 103 K CA 0.795 56.887 56.287 -0.324 0.000 0.940 103 K CB -0.139 32.102 32.500 -0.432 0.000 0.729 103 K HN 0.327 nan 8.250 nan 0.000 0.451 104 L N 0.977 122.081 121.223 -0.198 0.000 2.179 104 L HA -0.019 4.309 4.340 -0.020 0.000 0.208 104 L C 1.246 178.021 176.870 -0.159 0.000 1.096 104 L CA 0.183 54.935 54.840 -0.147 0.000 0.779 104 L CB -0.268 41.709 42.059 -0.137 0.000 0.922 104 L HN 0.130 nan 8.230 nan 0.000 0.443 127 V N 3.843 123.771 119.914 0.022 0.000 2.488 127 V HA 0.341 4.449 4.120 -0.020 0.000 0.277 127 V C -1.652 174.478 176.094 0.060 0.000 1.046 127 V CA -1.123 61.190 62.300 0.021 0.000 0.986 127 V CB 0.652 32.479 31.823 0.008 0.000 0.989 127 V HN 0.479 nan 8.190 nan 0.000 0.475 128 P HA 0.183 nan 4.420 nan 0.000 0.269 128 P C -0.404 176.983 177.300 0.145 0.000 1.215 128 P CA -0.335 62.823 63.100 0.097 0.000 0.780 128 P CB 0.879 32.630 31.700 0.086 0.000 0.898 129 E N 0.587 120.883 120.200 0.161 0.000 2.283 129 E HA 0.283 4.621 4.350 -0.020 0.000 0.278 129 E C -0.519 176.200 176.600 0.197 0.000 1.027 129 E CA -0.743 55.770 56.400 0.187 0.000 0.843 129 E CB 0.730 30.535 29.700 0.176 0.000 1.062 129 E HN 0.266 nan 8.360 nan 0.000 0.401 130 L N 3.816 125.203 121.223 0.273 0.000 2.272 130 L HA 0.309 4.637 4.340 -0.020 0.000 0.289 130 L C -0.991 176.031 176.870 0.253 0.000 1.032 130 L CA -0.024 54.974 54.840 0.264 0.000 0.810 130 L CB 0.479 42.746 42.059 0.346 0.000 1.205 130 L HN 0.349 nan 8.230 nan 0.000 0.422 131 K N 4.895 125.383 120.400 0.147 0.000 2.316 131 K HA 0.477 4.785 4.320 -0.020 0.000 0.251 131 K C -1.386 175.252 176.600 0.063 0.000 0.934 131 K CA -1.086 55.272 56.287 0.120 0.000 0.802 131 K CB 2.472 35.011 32.500 0.066 0.000 1.171 131 K HN 0.440 nan 8.250 nan 0.000 0.426 132 L N 3.517 124.774 121.223 0.056 0.000 2.319 132 L HA 0.263 4.591 4.340 -0.020 0.000 0.280 132 L C -1.045 175.821 176.870 -0.008 0.000 1.099 132 L CA -0.473 54.380 54.840 0.021 0.000 0.828 132 L CB 0.549 42.634 42.059 0.042 0.000 1.150 132 L HN 0.498 nan 8.230 nan 0.000 0.442 133 L N 7.263 128.449 121.223 -0.063 0.000 2.275 133 L HA 0.683 5.011 4.340 -0.020 0.000 0.288 133 L C -0.428 176.371 176.870 -0.117 0.000 1.046 133 L CA -0.025 54.730 54.840 -0.142 0.000 0.805 133 L CB 0.672 42.523 42.059 -0.347 0.000 1.193 133 L HN 0.935 nan 8.230 nan 0.000 0.426 134 C N 1.835 121.073 119.300 -0.104 0.000 3.318 134 C HA 0.926 5.374 4.460 -0.020 0.000 0.322 134 C C 0.472 175.400 174.990 -0.103 0.000 1.398 134 C CA -0.413 58.550 59.018 -0.091 0.000 1.339 134 C CB 0.942 28.635 27.740 -0.078 0.000 1.668 134 C HN 1.105 nan 8.230 nan 0.000 0.462 135 G N -0.051 108.688 108.800 -0.102 0.000 2.507 135 G HA2 0.546 4.494 3.960 -0.020 0.000 0.271 135 G HA3 0.546 4.494 3.960 -0.020 0.000 0.271 135 G C 0.949 175.751 174.900 -0.163 0.000 1.189 135 G CA 0.015 45.048 45.100 -0.113 0.000 0.859 135 G HN 1.882 nan 8.290 nan 0.000 0.542 136 A N 0.639 123.368 122.820 -0.152 0.000 2.076 136 A HA -0.089 4.219 4.320 -0.020 0.000 0.220 136 A C 1.981 179.449 177.584 -0.193 0.000 1.160 136 A CA 1.982 53.945 52.037 -0.123 0.000 0.653 136 A CB -0.318 18.651 19.000 -0.051 0.000 0.801 136 A HN 0.733 nan 8.150 nan 0.000 0.455 137 D N -0.065 120.053 120.400 -0.469 0.000 2.264 137 D HA -0.095 4.533 4.640 -0.020 0.000 0.208 137 D C 1.624 177.720 176.300 -0.340 0.000 0.966 137 D CA 1.251 54.860 54.000 -0.652 0.000 0.864 137 D CB -0.631 39.752 40.800 -0.695 0.000 0.933 137 D HN 0.272 nan 8.370 nan 0.000 0.499 138 V N 0.589 120.311 119.914 -0.321 0.000 2.453 138 V HA -0.189 3.919 4.120 -0.020 0.000 0.247 138 V C 2.524 178.136 176.094 -0.804 0.000 1.048 138 V CA 0.755 62.819 62.300 -0.393 0.000 1.049 138 V CB -0.398 31.226 31.823 -0.333 0.000 0.672 138 V HN 0.123 nan 8.190 nan 0.000 0.457 139 L N 0.084 120.881 121.223 -0.711 0.000 2.131 139 L HA -0.164 4.164 4.340 -0.020 0.000 0.210 139 L C 2.339 178.802 176.870 -0.677 0.000 1.092 139 L CA 1.811 56.178 54.840 -0.789 0.000 0.759 139 L CB -0.940 41.006 42.059 -0.189 0.000 0.903 139 L HN 0.299 nan 8.230 nan 0.000 0.435 140 K N -0.860 119.119 120.400 -0.701 0.000 2.057 140 K HA -0.161 4.147 4.320 -0.020 0.000 0.206 140 K C 2.031 178.441 176.600 -0.318 0.000 1.050 140 K CA 1.684 57.512 56.287 -0.765 0.000 0.935 140 K CB -0.070 32.056 32.500 -0.625 0.000 0.715 140 K HN 0.501 nan 8.250 nan 0.000 0.439 141 T N -1.431 113.006 114.554 -0.195 0.000 2.929 141 T HA -0.123 4.215 4.350 -0.020 0.000 0.271 141 T C 1.703 176.559 174.700 0.260 0.000 1.085 141 T CA 0.917 63.068 62.100 0.085 0.000 1.125 141 T CB -0.592 68.437 68.868 0.268 0.000 0.874 141 T HN 0.246 nan 8.240 nan 0.000 0.494 142 F N 1.783 121.637 119.950 -0.160 0.000 2.333 142 F HA -0.063 4.455 4.527 -0.015 0.000 0.300 142 F C 2.778 178.550 175.800 -0.047 0.000 1.083 142 F CA 0.568 58.410 58.000 -0.262 0.000 1.395 142 F CB -0.246 38.532 39.000 -0.370 0.000 1.056 142 F HN 0.318 nan 8.300 nan 0.000 0.529 143 Q N -0.441 119.435 119.800 0.125 0.000 2.435 143 Q HA -0.014 4.314 4.340 -0.020 0.000 0.207 143 Q C 0.418 176.475 176.000 0.095 0.000 0.956 143 Q CA 0.438 56.284 55.803 0.072 0.000 0.917 143 Q CB -0.205 28.526 28.738 -0.011 0.000 0.997 143 Q HN 0.102 nan 8.270 nan 0.000 0.497 144 T N 3.683 118.325 114.554 0.147 0.000 2.799 144 T HA 0.148 4.486 4.350 -0.020 0.000 0.296 144 T C -2.339 172.439 174.700 0.129 0.000 0.947 144 T CA -1.088 61.091 62.100 0.131 0.000 1.141 144 T CB 0.614 69.574 68.868 0.154 0.000 0.891 144 T HN -0.024 nan 8.240 nan 0.000 0.533 145 P HA 0.066 nan 4.420 nan 0.000 0.262 145 P C 0.584 177.922 177.300 0.064 0.000 1.182 145 P CA 0.196 63.335 63.100 0.066 0.000 0.761 145 P CB 0.250 31.975 31.700 0.041 0.000 0.795 146 N N 0.117 118.856 118.700 0.065 0.000 2.900 146 N HA -0.202 4.526 4.740 -0.020 0.000 0.240 146 N C 0.627 176.171 175.510 0.057 0.000 0.953 146 N CA 0.689 53.768 53.050 0.049 0.000 0.950 146 N CB -1.343 37.157 38.487 0.022 0.000 1.102 146 N HN 0.300 nan 8.380 nan 0.000 0.593 147 L N -0.969 120.318 121.223 0.108 0.000 2.127 147 L HA 0.161 4.489 4.340 -0.020 0.000 0.203 147 L C 0.146 177.015 176.870 -0.000 0.000 1.080 147 L CA 1.567 56.443 54.840 0.060 0.000 0.768 147 L CB 0.069 42.225 42.059 0.162 0.000 0.924 147 L HN 0.260 nan 8.230 nan 0.000 0.444 148 W N 0.298 121.653 121.300 0.092 0.000 2.785 148 W HA 0.455 5.102 4.660 -0.021 0.000 0.333 148 W C -0.258 176.244 176.519 -0.029 0.000 1.062 148 W CA -0.878 56.506 57.345 0.066 0.000 1.233 148 W CB 0.870 30.345 29.460 0.024 0.000 1.413 148 W HN -0.325 nan 8.180 nan 0.000 0.489 149 K N 2.495 122.962 120.400 0.111 0.000 2.350 149 K HA 0.014 4.322 4.320 -0.020 0.000 0.279 149 K C 0.568 177.165 176.600 -0.006 0.000 1.027 149 K CA -0.255 55.990 56.287 -0.069 0.000 0.969 149 K CB 1.017 33.269 32.500 -0.414 0.000 0.954 149 K HN 0.455 nan 8.250 nan 0.000 0.474 150 D N 2.279 122.671 120.400 -0.013 0.000 2.158 150 D HA -0.216 4.412 4.640 -0.020 0.000 0.197 150 D C 1.703 177.996 176.300 -0.011 0.000 0.995 150 D CA 1.557 55.545 54.000 -0.019 0.000 0.846 150 D CB -0.051 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 0.520 123.342 122.820 0.002 0.000 1.933 151 A HA -0.208 4.100 4.320 -0.020 0.000 0.218 151 A C 1.910 179.584 177.584 0.151 0.000 1.175 151 A CA 1.393 53.462 52.037 0.053 0.000 0.628 151 A CB -0.877 18.157 19.000 0.058 0.000 0.814 151 A HN 0.416 nan 8.150 nan 0.000 0.444 152 H N -0.923 118.156 119.070 0.014 0.000 2.363 152 H HA 0.024 4.568 4.556 -0.021 0.000 0.301 152 H C 2.036 177.335 175.328 -0.048 0.000 1.074 152 H CA 1.082 57.152 56.048 0.037 0.000 1.354 152 H CB -0.052 29.784 29.762 0.124 0.000 1.397 152 H HN 0.424 nan 8.280 nan 0.000 0.516 153 I N 0.923 121.478 120.570 -0.025 0.000 2.208 153 I HA -0.322 3.836 4.170 -0.020 0.000 0.245 153 I C 2.757 178.736 176.117 -0.229 0.000 1.097 153 I CA 1.310 62.399 61.300 -0.352 0.000 1.363 153 I CB -0.316 37.370 38.000 -0.523 0.000 1.051 153 I HN 0.371 nan 8.210 nan 0.000 0.413 154 Q N 1.016 120.734 119.800 -0.136 0.000 2.050 154 Q HA -0.293 4.035 4.340 -0.020 0.000 0.202 154 Q C 2.186 178.074 176.000 -0.188 0.000 0.980 154 Q CA 2.061 57.758 55.803 -0.175 0.000 0.840 154 Q CB -0.084 28.591 28.738 -0.104 0.000 0.898 154 Q HN 0.499 nan 8.270 nan 0.000 0.424 155 E N 0.094 120.253 120.200 -0.069 0.000 2.077 155 E HA -0.199 4.138 4.350 -0.020 0.000 0.193 155 E C 2.029 178.659 176.600 0.051 0.000 0.989 155 E CA 1.194 57.575 56.400 -0.032 0.000 0.800 155 E CB -0.155 29.577 29.700 0.052 0.000 0.746 155 E HN 0.461 nan 8.360 nan 0.000 0.452 156 I N 0.379 121.003 120.570 0.090 0.000 2.163 156 I HA -0.282 3.875 4.170 -0.020 0.000 0.243 156 I C 2.305 178.488 176.117 0.110 0.000 1.085 156 I CA 0.997 62.407 61.300 0.183 0.000 1.347 156 I CB -0.111 37.914 38.000 0.042 0.000 1.044 156 I HN 0.097 nan 8.210 nan 0.000 0.408 157 V N 0.154 120.041 119.914 -0.044 0.000 2.591 157 V HA -0.206 3.902 4.120 -0.020 0.000 0.249 157 V C 2.339 178.362 176.094 -0.118 0.000 1.053 157 V CA 1.708 63.970 62.300 -0.063 0.000 1.068 157 V CB -0.544 31.223 31.823 -0.094 0.000 0.689 157 V HN 0.459 nan 8.190 nan 0.000 0.462 158 E N 0.218 120.259 120.200 -0.264 0.000 2.051 158 E HA -0.149 4.189 4.350 -0.020 0.000 0.189 158 E C 2.018 178.517 176.600 -0.168 0.000 0.979 158 E CA 0.757 57.005 56.400 -0.252 0.000 0.803 158 E CB 0.150 29.596 29.700 -0.423 0.000 0.761 158 E HN 0.348 nan 8.360 nan 0.000 0.451 159 K N -0.674 119.553 120.400 -0.288 0.000 2.361 159 K HA 0.050 4.358 4.320 -0.020 0.000 0.196 159 K C 1.346 177.477 176.600 -0.782 0.000 1.039 159 K CA 0.589 56.540 56.287 -0.559 0.000 1.001 159 K CB 0.234 32.253 32.500 -0.802 0.000 0.795 159 K HN 0.201 nan 8.250 nan 0.000 0.495 160 F N -0.075 119.841 119.950 -0.057 0.000 2.522 160 F HA 0.328 4.843 4.527 -0.020 0.000 0.275 160 F C 1.021 176.835 175.800 0.025 0.000 0.890 160 F CA 0.370 58.355 58.000 -0.024 0.000 1.157 160 F CB 0.405 39.390 39.000 -0.025 0.000 1.117 160 F HN 0.080 nan 8.300 nan 0.000 0.787 161 G N 0.902 109.834 108.800 0.220 0.000 2.459 161 G HA2 0.144 4.091 3.960 -0.020 0.000 0.685 161 G HA3 0.144 4.091 3.960 -0.020 0.000 0.685 161 G C -1.806 173.184 174.900 0.150 0.000 1.303 161 G CA -1.132 44.066 45.100 0.163 0.000 0.907 161 G HN 0.199 nan 8.290 nan 0.000 0.632 162 L N -0.124 121.175 121.223 0.127 0.000 2.386 162 L HA 0.732 5.060 4.340 -0.020 0.000 0.271 162 L C -0.144 176.792 176.870 0.111 0.000 0.993 162 L CA -1.262 53.632 54.840 0.090 0.000 0.819 162 L CB 2.421 44.513 42.059 0.055 0.000 1.294 162 L HN 0.514 nan 8.230 nan 0.000 0.414 163 V N 1.682 121.629 119.914 0.054 0.000 2.407 163 V HA 0.354 4.462 4.120 -0.020 0.000 0.291 163 V C -0.572 175.501 176.094 -0.036 0.000 1.018 163 V CA -0.519 61.805 62.300 0.039 0.000 0.842 163 V CB 1.595 33.419 31.823 0.003 0.000 0.996 163 V HN 0.799 nan 8.190 nan 0.000 0.426 164 C N 5.135 124.400 119.300 -0.057 0.000 2.351 164 C HA 0.691 5.138 4.460 -0.020 0.000 0.326 164 C C 0.290 175.217 174.990 -0.105 0.000 1.272 164 C CA -0.750 58.215 59.018 -0.089 0.000 1.650 164 C CB 1.264 28.950 27.740 -0.090 0.000 2.257 164 C HN 0.635 nan 8.230 nan 0.000 0.505 165 V N 3.425 123.283 119.914 -0.093 0.000 2.427 165 V HA 0.578 4.686 4.120 -0.020 0.000 0.286 165 V C 1.012 177.067 176.094 -0.066 0.000 1.034 165 V CA -0.069 62.184 62.300 -0.079 0.000 0.893 165 V CB 1.380 33.170 31.823 -0.054 0.000 0.982 165 V HN 1.117 nan 8.190 nan 0.000 0.452 166 G N 4.720 113.485 108.800 -0.058 0.000 2.559 166 G HA2 0.316 4.264 3.960 -0.020 0.000 0.235 166 G HA3 0.316 4.264 3.960 -0.020 0.000 0.235 166 G C -0.160 174.735 174.900 -0.008 0.000 1.266 166 G CA -0.252 44.826 45.100 -0.035 0.000 0.847 166 G HN 0.683 nan 8.290 nan 0.000 0.583 167 R N 0.600 121.119 120.500 0.031 0.000 2.564 167 R HA 0.287 4.615 4.340 -0.020 0.000 0.284 167 R C -0.744 175.649 176.300 0.155 0.000 1.031 167 R CA -0.921 55.230 56.100 0.085 0.000 0.904 167 R CB 2.323 32.664 30.300 0.069 0.000 1.199 167 R HN 0.393 nan 8.270 nan 0.000 0.443 168 V N 2.464 122.433 119.914 0.093 0.000 2.681 168 V HA 0.001 4.109 4.120 -0.020 0.000 0.306 168 V C 1.474 177.595 176.094 0.045 0.000 1.077 168 V CA 2.137 64.467 62.300 0.051 0.000 1.224 168 V CB 0.481 32.316 31.823 0.020 0.000 0.879 168 V HN 1.245 nan 8.190 nan 0.000 0.494 169 S N 2.082 117.758 115.700 -0.040 0.000 2.488 169 S HA -0.213 4.245 4.470 -0.020 0.000 0.258 169 S C 0.146 174.551 174.600 -0.325 0.000 1.281 169 S CA 1.127 59.224 58.200 -0.171 0.000 1.334 169 S CB -1.887 nan 63.200 nan 0.000 1.647 169 S HN 1.023 nan 8.310 nan 0.000 0.635 170 H N 0.386 119.449 119.070 -0.013 0.000 2.492 170 H HA 0.648 5.193 4.556 -0.018 0.000 0.345 170 H C -0.779 174.410 175.328 -0.232 0.000 1.136 170 H CA -0.307 55.718 56.048 -0.039 0.000 1.202 170 H CB 1.557 31.363 29.762 0.073 0.000 1.524 170 H HN 0.316 nan 8.280 nan 0.000 0.506 171 D N 3.218 123.350 120.400 -0.447 0.000 2.460 171 D HA 0.232 4.860 4.640 -0.020 0.000 0.268 171 D C -1.868 173.939 176.300 -0.821 0.000 1.153 171 D CA -2.228 51.475 54.000 -0.494 0.000 0.929 171 D CB 0.978 41.562 40.800 -0.360 0.000 1.015 171 D HN 0.259 nan 8.370 nan 0.000 0.502 172 P HA -0.210 nan 4.420 nan 0.000 0.215 172 P C 1.050 178.235 177.300 -0.191 0.000 1.157 172 P CA 1.305 64.228 63.100 -0.296 0.000 0.874 172 P CB 0.283 31.909 31.700 -0.122 0.000 0.790 173 K N -0.885 119.416 120.400 -0.165 0.000 2.103 173 K HA -0.094 4.214 4.320 -0.020 0.000 0.207 173 K C 2.367 178.921 176.600 -0.076 0.000 1.048 173 K CA 1.689 57.921 56.287 -0.091 0.000 0.930 173 K CB -1.051 31.404 32.500 -0.075 0.000 0.716 173 K HN 0.203 nan 8.250 nan 0.000 0.444 174 G N 0.196 108.910 108.800 -0.143 0.000 2.394 174 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.215 174 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.215 174 G C 1.300 176.240 174.900 0.066 0.000 1.165 174 G CA 0.491 45.552 45.100 -0.065 0.000 0.784 174 G HN 0.316 nan 8.290 nan 0.000 0.535 175 Y N 0.421 120.721 120.300 0.001 0.000 2.165 175 Y HA -0.117 4.421 4.550 -0.020 0.000 0.286 175 Y C 2.796 178.700 175.900 0.007 0.000 1.155 175 Y CA 0.366 58.468 58.100 0.002 0.000 1.164 175 Y CB -0.184 38.263 38.460 -0.020 0.000 0.978 175 Y HN 0.120 nan 8.280 nan 0.000 0.513 176 I N 0.025 120.688 120.570 0.155 0.000 2.179 176 I HA -0.330 3.828 4.170 -0.020 0.000 0.242 176 I C 2.684 178.839 176.117 0.063 0.000 1.088 176 I CA 1.167 62.518 61.300 0.085 0.000 1.357 176 I CB -0.541 37.479 38.000 0.034 0.000 1.051 176 I HN 0.178 nan 8.210 nan 0.000 0.409 177 A N 0.229 123.079 122.820 0.049 0.000 1.972 177 A HA -0.201 4.107 4.320 -0.020 0.000 0.219 177 A C 2.070 179.682 177.584 0.047 0.000 1.169 177 A CA 1.570 53.629 52.037 0.036 0.000 0.635 177 A CB -0.532 18.482 19.000 0.022 0.000 0.810 177 A HN 0.499 nan 8.150 nan 0.000 0.446 178 E N -0.329 119.913 120.200 0.071 0.000 2.489 178 E HA 0.066 4.404 4.350 -0.020 0.000 0.193 178 E C 0.100 176.739 176.600 0.065 0.000 1.057 178 E CA 0.145 56.587 56.400 0.069 0.000 0.866 178 E CB 0.146 29.899 29.700 0.089 0.000 0.916 178 E HN 0.349 nan 8.360 nan 0.000 0.500 179 S N 0.989 116.730 115.700 0.069 0.000 2.474 179 S HA 0.220 4.678 4.470 -0.020 0.000 0.321 179 S C -2.079 172.550 174.600 0.048 0.000 1.080 179 S CA -2.072 56.165 58.200 0.062 0.000 1.106 179 S CB 1.095 64.343 63.200 0.081 0.000 0.984 179 S HN -0.211 nan 8.310 nan 0.000 0.464 180 P HA -0.086 nan 4.420 nan 0.000 0.216 180 P C 1.220 178.545 177.300 0.041 0.000 1.153 180 P CA 1.130 64.249 63.100 0.032 0.000 0.858 180 P CB 0.098 31.815 31.700 0.028 0.000 0.789 181 I N -1.493 119.109 120.570 0.054 0.000 2.142 181 I HA -0.228 3.930 4.170 -0.020 0.000 0.240 181 I C 2.291 178.484 176.117 0.127 0.000 1.078 181 I CA 1.385 62.741 61.300 0.094 0.000 1.343 181 I CB -0.669 37.353 38.000 0.037 0.000 1.046 181 I HN -0.111 nan 8.210 nan 0.000 0.405 182 L N 0.083 121.351 121.223 0.075 0.000 2.046 182 L HA -0.206 4.121 4.340 -0.020 0.000 0.208 182 L C 2.781 179.669 176.870 0.030 0.000 1.077 182 L CA 1.294 56.174 54.840 0.067 0.000 0.747 182 L CB -0.688 41.422 42.059 0.085 0.000 0.896 182 L HN 0.236 nan 8.230 nan 0.000 0.432 183 R N 0.501 121.015 120.500 0.023 0.000 2.091 183 R HA -0.227 4.101 4.340 -0.020 0.000 0.238 183 R C 2.398 178.671 176.300 -0.045 0.000 1.136 183 R CA 1.856 57.954 56.100 -0.004 0.000 0.959 183 R CB -0.249 30.056 30.300 0.008 0.000 0.856 183 R HN 0.297 nan 8.270 nan 0.000 0.437 184 M N -0.256 119.304 119.600 -0.066 0.000 2.279 184 M HA -0.154 4.314 4.480 -0.020 0.000 0.264 184 M C 0.360 176.419 176.300 -0.402 0.000 1.062 184 M CA 1.700 56.882 55.300 -0.197 0.000 1.099 184 M CB 0.169 32.629 32.600 -0.235 0.000 1.394 184 M HN 0.221 nan 8.290 nan 0.000 0.426 185 H N -0.004 118.963 119.070 -0.172 0.000 2.475 185 H HA 0.133 4.677 4.556 -0.021 0.000 0.276 185 H C 1.182 176.128 175.328 -0.636 0.000 1.126 185 H CA 0.167 55.930 56.048 -0.476 0.000 1.023 185 H CB 0.009 29.623 29.762 -0.247 0.000 1.669 185 H HN 0.669 nan 8.280 nan 0.000 0.573 186 Q N 0.799 120.404 119.800 -0.324 0.000 2.297 186 Q HA -0.176 4.152 4.340 -0.020 0.000 0.208 186 Q C 1.413 177.276 176.000 -0.228 0.000 0.981 186 Q CA 1.439 57.124 55.803 -0.198 0.000 0.876 186 Q CB -0.520 28.173 28.738 -0.076 0.000 0.921 186 Q HN 0.625 nan 8.270 nan 0.000 0.446 187 H N -0.226 118.832 119.070 -0.020 0.000 2.491 187 H HA 0.050 4.594 4.556 -0.019 0.000 0.290 187 H C 0.621 175.891 175.328 -0.097 0.000 1.050 187 H CA 0.927 56.957 56.048 -0.030 0.000 1.309 187 H CB -0.191 29.585 29.762 0.024 0.000 1.392 187 H HN 0.304 nan 8.280 nan 0.000 0.554 188 N N 0.641 119.204 118.700 -0.228 0.000 2.268 188 N HA 0.208 4.936 4.740 -0.020 0.000 0.204 188 N C -0.203 175.167 175.510 -0.234 0.000 1.124 188 N CA 0.061 53.050 53.050 -0.102 0.000 0.838 188 N CB 0.785 39.288 38.487 0.027 0.000 0.994 188 N HN 0.364 nan 8.380 nan 0.000 0.489 189 I N 1.360 121.716 120.570 -0.357 0.000 2.382 189 I HA 0.158 4.316 4.170 -0.020 0.000 0.286 189 I C -0.404 175.480 176.117 -0.388 0.000 1.002 189 I CA -0.594 60.559 61.300 -0.245 0.000 1.135 189 I CB 1.056 38.986 38.000 -0.115 0.000 1.288 189 I HN -0.077 nan 8.210 nan 0.000 0.448 190 H N 7.449 126.527 119.070 0.014 0.000 2.541 190 H HA 0.436 4.980 4.556 -0.021 0.000 0.316 190 H C -0.621 174.651 175.328 -0.095 0.000 1.043 190 H CA -0.598 55.476 56.048 0.043 0.000 1.232 190 H CB 1.696 31.515 29.762 0.094 0.000 1.406 190 H HN 0.366 nan 8.280 nan 0.000 0.469 191 L N 2.860 124.031 121.223 -0.087 0.000 2.264 191 L HA 0.503 4.831 4.340 -0.020 0.000 0.289 191 L C 0.474 177.029 176.870 -0.525 0.000 1.044 191 L CA -0.728 53.983 54.840 -0.214 0.000 0.807 191 L CB 1.108 43.096 42.059 -0.118 0.000 1.192 191 L HN 0.534 nan 8.230 nan 0.000 0.425 192 A N 4.326 126.855 122.820 -0.486 0.000 2.324 192 A HA 0.667 4.975 4.320 -0.020 0.000 0.330 192 A C -0.577 176.899 177.584 -0.179 0.000 1.165 192 A CA -0.727 51.024 52.037 -0.477 0.000 0.813 192 A CB 0.991 19.804 19.000 -0.310 0.000 1.197 192 A HN 0.694 nan 8.150 nan 0.000 0.484 193 K N 1.638 121.985 120.400 -0.089 0.000 2.339 193 K HA 0.346 4.654 4.320 -0.020 0.000 0.264 193 K C -0.989 175.608 176.600 -0.004 0.000 0.986 193 K CA -0.322 55.944 56.287 -0.036 0.000 0.866 193 K CB 1.733 34.224 32.500 -0.014 0.000 1.103 193 K HN 0.703 nan 8.250 nan 0.000 0.441 194 E N 4.496 124.694 120.200 -0.003 0.000 2.055 194 E HA 0.198 4.536 4.350 -0.020 0.000 0.274 194 E C -2.050 174.556 176.600 0.011 0.000 0.949 194 E CA -2.146 54.262 56.400 0.013 0.000 0.775 194 E CB 1.104 30.815 29.700 0.019 0.000 1.097 194 E HN 0.241 nan 8.360 nan 0.000 0.404 195 P HA -0.121 nan 4.420 nan 0.000 0.218 195 P C -0.417 176.888 177.300 0.008 0.000 1.146 195 P CA 0.668 63.774 63.100 0.010 0.000 0.813 195 P CB 0.149 31.857 31.700 0.013 0.000 0.778 196 V N 1.240 121.161 119.914 0.012 0.000 2.508 196 V HA -0.006 4.102 4.120 -0.020 0.000 0.281 196 V C 1.682 177.780 176.094 0.007 0.000 1.041 196 V CA -0.164 62.142 62.300 0.010 0.000 1.016 196 V CB 0.911 32.744 31.823 0.016 0.000 0.984 196 V HN 0.005 nan 8.190 nan 0.000 0.478 197 Q N 3.316 123.116 119.800 0.001 0.000 1.998 197 Q HA -0.253 4.075 4.340 -0.020 0.000 0.209 197 Q C 1.883 177.881 176.000 -0.003 0.000 1.002 197 Q CA 2.088 57.889 55.803 -0.004 0.000 0.858 197 Q CB -0.430 28.301 28.738 -0.012 0.000 0.932 197 Q HN 0.956 nan 8.270 nan 0.000 0.416 198 N N -0.254 118.443 118.700 -0.005 0.000 3.826 198 N HA -0.303 4.425 4.740 -0.020 0.000 0.217 198 N C -0.215 175.283 175.510 -0.020 0.000 0.197 198 N CA 2.052 55.098 53.050 -0.006 0.000 2.951 198 N CB -1.096 37.394 38.487 0.004 0.000 1.282 198 N HN 0.271 nan 8.380 nan 0.000 0.338 199 E N 1.312 121.503 120.200 -0.015 0.000 2.068 199 E HA -0.167 4.171 4.350 -0.020 0.000 0.192 199 E C -0.559 176.017 176.600 -0.041 0.000 1.358 199 E CA 0.839 57.227 56.400 -0.019 0.000 0.696 199 E CB -1.615 28.073 29.700 -0.019 0.000 1.065 199 E HN 0.465 nan 8.360 nan 0.000 0.327 200 I N 1.169 121.717 120.570 -0.037 0.000 2.312 200 I HA 0.099 4.257 4.170 -0.020 0.000 0.291 200 I C 0.620 176.726 176.117 -0.019 0.000 1.031 200 I CA -0.392 60.890 61.300 -0.031 0.000 1.293 200 I CB 0.977 38.961 38.000 -0.027 0.000 1.403 200 I HN 0.146 nan 8.210 nan 0.000 0.484 201 S N 4.742 120.460 115.700 0.030 0.000 2.525 201 S HA 0.524 4.982 4.470 -0.020 0.000 0.290 201 S C 0.956 175.590 174.600 0.056 0.000 1.152 201 S CA -0.427 57.797 58.200 0.039 0.000 1.072 201 S CB 2.004 65.241 63.200 0.061 0.000 1.027 201 S HN 0.702 nan 8.310 nan 0.000 0.500 202 A N 3.039 125.867 122.820 0.013 0.000 2.024 202 A HA -0.014 4.294 4.320 -0.020 0.000 0.220 202 A C 2.092 179.664 177.584 -0.021 0.000 1.164 202 A CA 2.078 54.112 52.037 -0.005 0.000 0.643 202 A CB -1.639 17.390 19.000 0.049 0.000 0.806 202 A HN 0.883 nan 8.150 nan 0.000 0.451 203 T N -1.658 112.909 114.554 0.021 0.000 2.746 203 T HA -0.164 4.174 4.350 -0.020 0.000 0.267 203 T C 1.766 176.471 174.700 0.008 0.000 1.039 203 T CA 1.661 63.768 62.100 0.012 0.000 1.142 203 T CB -0.392 68.500 68.868 0.039 0.000 0.866 203 T HN 0.639 nan 8.240 nan 0.000 0.444 204 Y N 1.723 122.000 120.300 -0.039 0.000 2.200 204 Y HA -0.098 4.448 4.550 -0.006 0.000 0.290 204 Y C 2.011 177.880 175.900 -0.053 0.000 1.137 204 Y CA 0.795 58.874 58.100 -0.035 0.000 1.163 204 Y CB -0.408 38.035 38.460 -0.027 0.000 0.988 204 Y HN 0.055 nan 8.280 nan 0.000 0.518 205 I N 0.803 121.282 120.570 -0.151 0.000 2.163 205 I HA -0.312 3.846 4.170 -0.020 0.000 0.243 205 I C 2.425 178.348 176.117 -0.323 0.000 1.085 205 I CA 1.614 62.771 61.300 -0.239 0.000 1.347 205 I CB -1.269 36.656 38.000 -0.125 0.000 1.044 205 I HN 0.322 nan 8.210 nan 0.000 0.408 206 R N -0.011 120.308 120.500 -0.301 0.000 2.081 206 R HA -0.163 4.165 4.340 -0.020 0.000 0.235 206 R C 2.388 178.572 176.300 -0.194 0.000 1.131 206 R CA 1.244 57.162 56.100 -0.303 0.000 0.960 206 R CB -0.355 29.806 30.300 -0.231 0.000 0.856 206 R HN 0.320 nan 8.270 nan 0.000 0.436 207 R N 0.778 121.150 120.500 -0.214 0.000 2.075 207 R HA -0.096 4.232 4.340 -0.020 0.000 0.232 207 R C 2.194 178.354 176.300 -0.232 0.000 1.126 207 R CA 1.462 57.455 56.100 -0.180 0.000 0.963 207 R CB -0.226 29.982 30.300 -0.154 0.000 0.858 207 R HN 0.205 nan 8.270 nan 0.000 0.435 208 A N 1.181 123.748 122.820 -0.422 0.000 1.883 208 A HA -0.154 4.154 4.320 -0.020 0.000 0.217 208 A C 2.206 179.682 177.584 -0.180 0.000 1.186 208 A CA 1.394 53.215 52.037 -0.360 0.000 0.624 208 A CB -0.682 17.991 19.000 -0.545 0.000 0.822 208 A HN 0.361 nan 8.150 nan 0.000 0.444 209 L N -0.679 120.447 121.223 -0.161 0.000 2.012 209 L HA -0.184 4.144 4.340 -0.020 0.000 0.210 209 L C 2.824 179.681 176.870 -0.021 0.000 1.073 209 L CA 1.257 56.059 54.840 -0.064 0.000 0.748 209 L CB -0.860 41.181 42.059 -0.030 0.000 0.891 209 L HN 0.513 nan 8.230 nan 0.000 0.431 210 G N -1.022 107.764 108.800 -0.023 0.000 2.448 210 G HA2 -0.234 3.713 3.960 -0.020 0.000 0.219 210 G HA3 -0.234 3.713 3.960 -0.020 0.000 0.219 210 G C 1.380 176.271 174.900 -0.014 0.000 1.127 210 G CA 0.313 45.413 45.100 0.001 0.000 0.766 210 G HN 0.468 nan 8.290 nan 0.000 0.552 211 Q N -0.471 119.308 119.800 -0.035 0.000 2.320 211 Q HA 0.305 4.633 4.340 -0.020 0.000 0.201 211 Q C 1.553 177.541 176.000 -0.020 0.000 0.910 211 Q CA 0.190 55.977 55.803 -0.027 0.000 0.946 211 Q CB 0.528 29.246 28.738 -0.033 0.000 1.062 211 Q HN 0.436 nan 8.270 nan 0.000 0.503 212 G N 1.313 110.100 108.800 -0.020 0.000 2.153 212 G HA2 -0.299 3.649 3.960 -0.020 0.000 0.252 212 G HA3 -0.299 3.649 3.960 -0.020 0.000 0.252 212 G C -0.072 174.819 174.900 -0.014 0.000 0.994 212 G CA 0.068 45.160 45.100 -0.013 0.000 0.698 212 G HN 0.339 nan 8.290 nan 0.000 0.521 213 Q N -0.087 119.697 119.800 -0.027 0.000 2.212 213 Q HA 0.582 4.910 4.340 -0.020 0.000 0.238 213 Q C 0.563 176.554 176.000 -0.017 0.000 0.955 213 Q CA -0.007 55.787 55.803 -0.016 0.000 0.906 213 Q CB 1.358 30.085 28.738 -0.018 0.000 1.215 213 Q HN 0.289 nan 8.270 nan 0.000 0.478 214 S N -0.049 115.655 115.700 0.006 0.000 2.565 214 S HA 0.200 4.658 4.470 -0.020 0.000 0.276 214 S C 0.334 174.941 174.600 0.012 0.000 1.326 214 S CA -0.607 57.595 58.200 0.005 0.000 1.045 214 S CB 0.500 63.714 63.200 0.023 0.000 0.918 214 S HN 0.508 nan 8.310 nan 0.000 0.505 215 V N 2.047 121.954 119.914 -0.012 0.000 3.159 215 V HA 0.481 4.589 4.120 -0.020 0.000 0.333 215 V C 0.389 176.468 176.094 -0.024 0.000 1.424 215 V CA -0.647 61.658 62.300 0.007 0.000 1.125 215 V CB -0.819 30.990 31.823 -0.023 0.000 1.075 215 V HN 0.783 nan 8.190 nan 0.000 0.482 216 K N 0.693 121.039 120.400 -0.091 0.000 2.436 216 K HA 0.177 4.485 4.320 -0.020 0.000 0.275 216 K C 0.160 176.616 176.600 -0.241 0.000 0.999 216 K CA 0.492 56.589 56.287 -0.317 0.000 0.980 216 K CB -0.016 32.162 32.500 -0.537 0.000 0.919 216 K HN 0.460 nan 8.250 nan 0.000 0.484 217 Y N 0.386 120.706 120.300 0.033 0.000 4.929 217 Y HA -0.326 4.211 4.550 -0.022 0.000 0.253 217 Y C 0.631 176.549 175.900 0.031 0.000 0.946 217 Y CA 0.503 58.621 58.100 0.030 0.000 1.905 217 Y CB -1.630 36.846 38.460 0.027 0.000 1.400 217 Y HN 0.521 nan 8.280 nan 0.000 0.531 218 L N -0.202 121.085 121.223 0.106 0.000 2.500 218 L HA 0.320 4.648 4.340 -0.020 0.000 0.219 218 L C 0.904 177.800 176.870 0.043 0.000 1.057 218 L CA 0.578 55.467 54.840 0.082 0.000 0.854 218 L CB 0.533 42.647 42.059 0.092 0.000 1.078 218 L HN 0.292 nan 8.230 nan 0.000 0.480 219 I N -3.905 116.678 120.570 0.023 0.000 2.934 219 I HA 0.562 4.720 4.170 -0.020 0.000 0.306 219 I C -2.767 173.356 176.117 0.009 0.000 1.110 219 I CA -2.555 58.757 61.300 0.020 0.000 1.019 219 I CB 1.979 39.990 38.000 0.018 0.000 1.227 219 I HN -0.276 nan 8.210 nan 0.000 0.434 220 P HA 0.077 nan 4.420 nan 0.000 0.266 220 P C -0.252 177.045 177.300 -0.006 0.000 1.195 220 P CA 0.135 63.242 63.100 0.011 0.000 0.768 220 P CB 0.490 32.199 31.700 0.016 0.000 0.838 221 D N 2.495 122.881 120.400 -0.023 0.000 2.158 221 D HA -0.202 4.425 4.640 -0.020 0.000 0.197 221 D C 1.858 178.161 176.300 0.006 0.000 0.995 221 D CA 1.963 55.942 54.000 -0.035 0.000 0.846 221 D CB -0.437 40.344 40.800 -0.032 0.000 0.941 221 D HN 0.395 nan 8.370 nan 0.000 0.456 222 A N 0.446 123.278 122.820 0.021 0.000 1.969 222 A HA -0.102 4.206 4.320 -0.020 0.000 0.218 222 A C 2.525 180.158 177.584 0.081 0.000 1.169 222 A CA 0.943 53.007 52.037 0.045 0.000 0.635 222 A CB -0.467 18.550 19.000 0.028 0.000 0.810 222 A HN 0.159 nan 8.150 nan 0.000 0.445 223 V N 0.053 120.006 119.914 0.065 0.000 2.379 223 V HA -0.215 3.893 4.120 -0.020 0.000 0.245 223 V C 2.365 178.545 176.094 0.144 0.000 1.044 223 V CA 1.783 64.144 62.300 0.102 0.000 1.036 223 V CB -0.619 31.248 31.823 0.073 0.000 0.664 223 V HN 0.570 nan 8.190 nan 0.000 0.453 224 I N 0.100 120.720 120.570 0.083 0.000 2.226 224 I HA -0.240 3.918 4.170 -0.020 0.000 0.245 224 I C 2.538 178.704 176.117 0.081 0.000 1.100 224 I CA 1.781 63.122 61.300 0.067 0.000 1.374 224 I CB -0.626 37.375 38.000 0.003 0.000 1.057 224 I HN 0.307 nan 8.210 nan 0.000 0.413 225 T N -0.174 114.429 114.554 0.081 0.000 2.708 225 T HA -0.262 4.076 4.350 -0.020 0.000 0.266 225 T C 1.785 176.551 174.700 0.110 0.000 1.037 225 T CA 1.596 63.739 62.100 0.072 0.000 1.146 225 T CB -0.453 68.456 68.868 0.069 0.000 0.865 225 T HN 0.352 nan 8.240 nan 0.000 0.435 226 Y N 1.322 121.668 120.300 0.077 0.000 2.145 226 Y HA -0.077 4.460 4.550 -0.020 0.000 0.286 226 Y C 2.078 178.071 175.900 0.156 0.000 1.145 226 Y CA 1.010 59.206 58.100 0.160 0.000 1.148 226 Y CB -0.384 38.148 38.460 0.119 0.000 0.981 226 Y HN 0.152 nan 8.280 nan 0.000 0.507 227 I N 0.325 121.044 120.570 0.249 0.000 2.208 227 I HA -0.343 3.815 4.170 -0.020 0.000 0.245 227 I C 2.579 178.706 176.117 0.017 0.000 1.097 227 I CA 1.848 63.240 61.300 0.154 0.000 1.363 227 I CB -0.414 37.730 38.000 0.240 0.000 1.051 227 I HN 0.188 nan 8.210 nan 0.000 0.413 228 K N 0.826 121.231 120.400 0.009 0.000 2.025 228 K HA -0.212 4.096 4.320 -0.020 0.000 0.207 228 K C 1.667 178.194 176.600 -0.122 0.000 1.049 228 K CA 1.856 58.118 56.287 -0.040 0.000 0.933 228 K CB -0.042 32.442 32.500 -0.026 0.000 0.714 228 K HN 0.180 nan 8.250 nan 0.000 0.438 229 D N 0.000 120.290 120.400 -0.184 0.000 2.178 229 D HA -0.140 4.488 4.640 -0.020 0.000 0.201 229 D C 1.249 177.199 176.300 -0.584 0.000 0.980 229 D CA 1.108 54.891 54.000 -0.362 0.000 0.842 229 D CB -0.039 40.508 40.800 -0.421 0.000 0.948 229 D HN 0.408 nan 8.370 nan 0.000 0.472 230 H N -1.015 117.843 119.070 -0.353 0.000 2.542 230 H HA 0.292 4.836 4.556 -0.020 0.000 0.283 230 H C 0.995 176.156 175.328 -0.278 0.000 1.059 230 H CA 0.441 56.265 56.048 -0.373 0.000 1.162 230 H CB 0.661 30.031 29.762 -0.655 0.000 1.539 230 H HN 0.059 nan 8.280 nan 0.000 0.543 231 G N 2.058 110.771 108.800 -0.145 0.000 2.356 231 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.296 231 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.296 231 G C 0.203 175.030 174.900 -0.121 0.000 1.022 231 G CA 0.192 45.229 45.100 -0.105 0.000 0.961 231 G HN 0.278 nan 8.290 nan 0.000 0.510 232 L N -1.403 119.726 121.223 -0.157 0.000 2.439 232 L HA 0.483 4.811 4.340 -0.020 0.000 0.259 232 L C 1.499 178.277 176.870 -0.154 0.000 1.129 232 L CA -1.034 53.623 54.840 -0.303 0.000 0.803 232 L CB 0.473 42.217 42.059 -0.524 0.000 1.161 232 L HN 0.395 nan 8.230 nan 0.000 0.462 233 Y N -1.122 119.178 120.300 -0.001 0.000 3.589 233 Y HA -0.242 4.298 4.550 -0.017 0.000 0.218 233 Y C 0.823 176.715 175.900 -0.015 0.000 1.234 233 Y CA 0.327 58.426 58.100 -0.002 0.000 1.576 233 Y CB -2.031 36.428 38.460 -0.001 0.000 1.487 233 Y HN 0.741 nan 8.280 nan 0.000 0.616 234 T N -2.170 112.422 114.554 0.063 0.000 2.913 234 T HA 0.503 4.841 4.350 -0.020 0.000 0.287 234 T C 0.507 175.228 174.700 0.036 0.000 1.008 234 T CA -1.103 61.019 62.100 0.038 0.000 1.067 234 T CB 1.824 70.694 68.868 0.003 0.000 0.996 234 T HN 0.246 nan 8.240 nan 0.000 0.513 235 K N 0.000 120.414 120.400 0.024 0.000 2.780 235 K HA 0.000 4.308 4.320 -0.020 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 0.008 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543