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 2iam_1_C DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKSSDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.324 61.300 0.039 0.000 1.566 1 I CB 0.000 38.023 38.000 0.038 0.000 1.214 2 Q N 1.836 121.674 119.800 0.064 0.000 2.458 2 Q HA 0.825 5.165 4.340 0.000 0.000 0.282 2 Q C -1.647 174.413 176.000 0.100 0.000 1.106 2 Q CA -0.840 55.005 55.803 0.070 0.000 0.814 2 Q CB 3.589 32.363 28.738 0.061 0.000 1.425 2 Q HN 0.389 nan 8.270 nan 0.000 0.437 3 V N 1.119 121.087 119.914 0.089 0.000 2.569 3 V HA 0.362 4.482 4.120 0.000 0.000 0.301 3 V C -1.334 174.815 176.094 0.091 0.000 1.044 3 V CA -0.553 61.806 62.300 0.100 0.000 0.874 3 V CB 1.639 33.490 31.823 0.045 0.000 1.002 3 V HN 0.907 nan 8.190 nan 0.000 0.424 4 E N 3.468 123.723 120.200 0.092 0.000 2.207 4 E HA 0.365 4.715 4.350 0.000 0.000 0.250 4 E C -0.631 176.013 176.600 0.074 0.000 0.890 4 E CA -0.373 56.071 56.400 0.074 0.000 0.749 4 E CB 1.079 30.812 29.700 0.056 0.000 1.193 4 E HN 0.587 nan 8.360 nan 0.000 0.423 5 Q N 2.274 122.121 119.800 0.079 0.000 2.288 5 Q HA 0.195 4.535 4.340 0.000 0.000 0.258 5 Q C -0.018 176.031 176.000 0.083 0.000 0.957 5 Q CA -0.071 55.785 55.803 0.088 0.000 0.919 5 Q CB 1.825 30.624 28.738 0.102 0.000 1.185 5 Q HN 0.578 nan 8.270 nan 0.000 0.408 6 S N 3.459 119.215 115.700 0.093 0.000 2.401 6 S HA 0.269 4.739 4.470 0.000 0.000 0.249 6 S C -2.128 172.514 174.600 0.070 0.000 1.237 6 S CA -0.934 57.307 58.200 0.067 0.000 1.000 6 S CB -0.101 63.134 63.200 0.058 0.000 1.013 6 S HN 0.475 nan 8.310 nan 0.000 0.494 7 P HA 0.057 nan 4.420 nan 0.000 0.261 7 P C -2.335 174.985 177.300 0.033 0.000 1.165 7 P CA -0.640 62.477 63.100 0.029 0.000 0.759 7 P CB -0.211 31.495 31.700 0.011 0.000 0.772 8 P HA 0.030 nan 4.420 nan 0.000 0.229 8 P C -0.129 177.184 177.300 0.023 0.000 1.160 8 P CA 1.283 64.400 63.100 0.030 0.000 0.777 8 P CB 0.484 32.200 31.700 0.028 0.000 0.814 9 D N -0.897 119.513 120.400 0.017 0.000 2.736 9 D HA 0.418 5.058 4.640 0.000 0.000 0.223 9 D C -1.387 174.916 176.300 0.004 0.000 1.231 9 D CA -0.291 53.717 54.000 0.013 0.000 0.818 9 D CB 2.424 43.231 40.800 0.013 0.000 1.587 9 D HN -0.209 nan 8.370 nan 0.000 0.463 10 L N 1.885 123.107 121.223 -0.001 0.000 2.516 10 L HA 0.514 4.854 4.340 0.000 0.000 0.267 10 L C -1.719 175.144 176.870 -0.011 0.000 0.957 10 L CA -0.275 54.557 54.840 -0.014 0.000 0.860 10 L CB 1.629 43.666 42.059 -0.037 0.000 1.265 10 L HN 0.383 nan 8.230 nan 0.000 0.403 11 I N 6.009 126.574 120.570 -0.008 0.000 2.439 11 I HA 0.537 4.707 4.170 0.000 0.000 0.285 11 I C -0.928 175.184 176.117 -0.008 0.000 1.021 11 I CA -0.295 61.003 61.300 -0.004 0.000 1.091 11 I CB 1.600 39.603 38.000 0.004 0.000 1.242 11 I HN 0.403 nan 8.210 nan 0.000 0.439 12 L N 4.986 126.201 121.223 -0.012 0.000 2.371 12 L HA 0.496 4.836 4.340 0.000 0.000 0.262 12 L C -0.493 176.370 176.870 -0.012 0.000 1.006 12 L CA -0.983 53.847 54.840 -0.015 0.000 0.818 12 L CB 2.099 44.142 42.059 -0.026 0.000 1.354 12 L HN 0.412 nan 8.230 nan 0.000 0.415 13 Q N 2.108 121.901 119.800 -0.011 0.000 2.296 13 Q HA 0.096 4.436 4.340 0.000 0.000 0.262 13 Q C -0.327 175.664 176.000 -0.016 0.000 0.981 13 Q CA 0.022 55.818 55.803 -0.012 0.000 0.905 13 Q CB 0.848 29.580 28.738 -0.010 0.000 1.186 13 Q HN 0.438 nan 8.270 nan 0.000 0.399 14 E N 2.097 122.287 120.200 -0.017 0.000 2.604 14 E HA -0.063 4.287 4.350 0.000 0.000 0.267 14 E C 0.396 176.986 176.600 -0.017 0.000 0.970 14 E CA 0.964 57.354 56.400 -0.018 0.000 0.956 14 E CB 0.055 29.743 29.700 -0.020 0.000 0.939 14 E HN 0.802 nan 8.360 nan 0.000 0.465 15 G N 2.282 111.073 108.800 -0.016 0.000 2.284 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.230 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.230 15 G C 0.444 175.335 174.900 -0.015 0.000 1.021 15 G CA 0.260 45.352 45.100 -0.014 0.000 0.619 15 G HN 1.155 nan 8.290 nan 0.000 0.510 16 A N 0.553 123.363 122.820 -0.017 0.000 2.466 16 A HA 0.536 4.856 4.320 0.000 0.000 0.238 16 A C 0.506 178.078 177.584 -0.021 0.000 1.074 16 A CA 0.548 52.574 52.037 -0.017 0.000 0.774 16 A CB 0.133 19.122 19.000 -0.019 0.000 1.015 16 A HN 0.534 nan 8.150 nan 0.000 0.498 17 N N 0.349 119.039 118.700 -0.016 0.000 2.508 17 N HA 0.516 5.256 4.740 0.000 0.000 0.285 17 N C -0.825 174.671 175.510 -0.023 0.000 1.144 17 N CA -0.230 52.812 53.050 -0.013 0.000 0.978 17 N CB 1.418 39.909 38.487 0.006 0.000 1.180 17 N HN 0.496 nan 8.380 nan 0.000 0.484 18 S N -0.236 115.441 115.700 -0.038 0.000 2.521 18 S HA 0.538 5.008 4.470 0.000 0.000 0.295 18 S C -0.491 174.060 174.600 -0.081 0.000 1.098 18 S CA -0.732 57.420 58.200 -0.079 0.000 0.999 18 S CB 1.588 64.696 63.200 -0.154 0.000 1.034 18 S HN 0.390 nan 8.310 nan 0.000 0.483 19 T N 3.272 117.769 114.554 -0.095 0.000 2.770 19 T HA 0.571 4.921 4.350 0.000 0.000 0.283 19 T C -0.678 173.909 174.700 -0.189 0.000 0.988 19 T CA -0.399 61.589 62.100 -0.186 0.000 0.957 19 T CB 0.548 69.336 68.868 -0.133 0.000 0.930 19 T HN 0.224 nan 8.240 nan 0.000 0.443 20 L N 2.677 123.741 121.223 -0.265 0.000 2.332 20 L HA 0.739 5.079 4.340 0.000 0.000 0.269 20 L C 0.251 177.158 176.870 0.061 0.000 1.016 20 L CA -0.610 54.168 54.840 -0.103 0.000 0.809 20 L CB 1.451 43.416 42.059 -0.157 0.000 1.280 20 L HN 0.447 nan 8.230 nan 0.000 0.447 21 R N 0.586 121.265 120.500 0.299 0.000 2.643 21 R HA 0.655 4.995 4.340 0.000 0.000 0.269 21 R C -2.092 174.390 176.300 0.303 0.000 1.037 21 R CA -0.447 55.835 56.100 0.302 0.000 0.894 21 R CB 1.846 32.225 30.300 0.132 0.000 1.238 21 R HN 0.736 nan 8.270 nan 0.000 0.459 22 c N 3.216 121.972 118.600 0.260 0.000 2.752 22 c HA 0.602 5.172 4.570 0.000 0.000 0.360 22 c C -1.661 172.537 174.090 0.180 0.000 1.081 22 c CA -0.601 55.804 56.329 0.128 0.000 1.272 22 c CB 1.047 43.487 42.510 -0.116 0.000 1.754 22 c HN 0.988 nan 8.230 nan 0.000 0.483 23 N N 3.024 121.804 118.700 0.133 0.000 2.335 23 N HA 0.907 5.647 4.740 0.000 0.000 0.304 23 N C -1.046 174.538 175.510 0.123 0.000 1.135 23 N CA -0.325 52.770 53.050 0.076 0.000 0.817 23 N CB 1.561 40.048 38.487 0.000 0.000 1.294 23 N HN 0.689 nan 8.380 nan 0.000 0.497 24 F N -1.587 118.379 119.950 0.027 0.000 2.631 24 F HA 0.654 5.181 4.527 0.000 0.000 0.308 24 F C -0.234 175.572 175.800 0.011 0.000 1.097 24 F CA -1.353 56.649 58.000 0.004 0.000 0.952 24 F CB 0.528 39.515 39.000 -0.023 0.000 1.307 24 F HN 0.395 nan 8.300 nan 0.000 0.450 25 S N 0.001 115.834 115.700 0.221 0.000 2.593 25 S HA 0.099 4.569 4.470 0.000 0.000 0.269 25 S C 0.431 175.139 174.600 0.179 0.000 1.334 25 S CA 0.005 58.277 58.200 0.120 0.000 1.015 25 S CB 0.991 64.254 63.200 0.104 0.000 0.912 25 S HN 0.796 nan 8.310 nan 0.000 0.541 26 D N 0.800 121.252 120.400 0.087 0.000 2.403 26 D HA -0.024 4.616 4.640 0.000 0.000 0.227 26 D C 1.232 177.601 176.300 0.115 0.000 0.995 26 D CA 0.753 54.815 54.000 0.104 0.000 0.928 26 D CB -0.325 40.505 40.800 0.050 0.000 0.887 26 D HN 0.530 nan 8.370 nan 0.000 0.529 27 S N -0.995 114.771 115.700 0.109 0.000 2.528 27 S HA 0.082 4.552 4.470 0.000 0.000 0.219 27 S C 0.732 175.373 174.600 0.068 0.000 0.985 27 S CA 0.116 58.361 58.200 0.075 0.000 0.914 27 S CB 0.475 63.708 63.200 0.055 0.000 0.776 27 S HN 0.280 nan 8.310 nan 0.000 0.526 28 V N -1.035 118.942 119.914 0.106 0.000 3.102 28 V HA 0.792 4.912 4.120 0.000 0.000 0.312 28 V C -0.741 175.326 176.094 -0.045 0.000 1.135 28 V CA -0.899 61.408 62.300 0.012 0.000 1.022 28 V CB 2.194 33.994 31.823 -0.038 0.000 1.056 28 V HN 0.103 nan 8.190 nan 0.000 0.436 29 N N 0.726 119.298 118.700 -0.214 0.000 3.378 29 N HA 0.350 5.090 4.740 0.000 0.000 0.294 29 N C -1.338 173.980 175.510 -0.319 0.000 1.544 29 N CA -0.028 52.822 53.050 -0.334 0.000 0.872 29 N CB 1.642 40.100 38.487 -0.048 0.000 1.670 29 N HN 1.007 nan 8.380 nan 0.000 0.551 30 N N 0.577 119.140 118.700 -0.228 0.000 2.729 30 N HA -0.187 4.553 4.740 0.000 0.000 0.259 30 N C -0.903 174.570 175.510 -0.062 0.000 1.119 30 N CA 0.304 53.325 53.050 -0.048 0.000 0.679 30 N CB -1.227 37.313 38.487 0.089 0.000 0.892 30 N HN 0.497 nan 8.380 nan 0.000 0.558 31 L N 0.958 122.060 121.223 -0.202 0.000 2.326 31 L HA 0.254 4.594 4.340 0.000 0.000 0.278 31 L C 0.496 177.322 176.870 -0.074 0.000 1.092 31 L CA -0.122 54.569 54.840 -0.249 0.000 0.810 31 L CB 0.721 42.560 42.059 -0.367 0.000 1.153 31 L HN 0.170 nan 8.230 nan 0.000 0.439 32 Q N 3.342 123.101 119.800 -0.068 0.000 2.416 32 Q HA 0.418 4.758 4.340 0.000 0.000 0.279 32 Q C -1.863 174.126 176.000 -0.017 0.000 1.101 32 Q CA -0.633 55.205 55.803 0.057 0.000 0.830 32 Q CB 2.462 31.248 28.738 0.080 0.000 1.402 32 Q HN 0.601 nan 8.270 nan 0.000 0.445 33 W N 0.726 122.035 121.300 0.014 0.000 2.883 33 W HA 0.535 5.195 4.660 0.000 0.000 0.335 33 W C -1.170 175.303 176.519 -0.077 0.000 1.083 33 W CA -0.275 57.148 57.345 0.131 0.000 1.233 33 W CB 1.217 30.831 29.460 0.256 0.000 1.412 33 W HN 0.442 nan 8.180 nan 0.000 0.490 34 F N 1.423 121.690 119.950 0.529 0.000 2.561 34 F HA 0.346 4.873 4.527 0.000 0.000 0.321 34 F C -0.066 175.922 175.800 0.314 0.000 1.065 34 F CA -1.142 57.089 58.000 0.385 0.000 0.934 34 F CB 1.757 40.975 39.000 0.364 0.000 1.215 34 F HN 0.201 nan 8.300 nan 0.000 0.471 35 H N 1.703 120.886 119.070 0.188 0.000 2.481 35 H HA 0.305 4.861 4.556 0.000 0.000 0.333 35 H C -1.114 174.198 175.328 -0.027 0.000 1.066 35 H CA -0.646 55.268 56.048 -0.223 0.000 1.209 35 H CB 1.362 30.927 29.762 -0.328 0.000 1.445 35 H HN 0.600 nan 8.280 nan 0.000 0.488 36 Q N 4.676 124.287 119.800 -0.314 0.000 2.430 36 Q HA 0.188 4.528 4.340 0.000 0.000 0.245 36 Q C -0.406 175.252 176.000 -0.570 0.000 1.021 36 Q CA -1.121 54.522 55.803 -0.267 0.000 0.867 36 Q CB 0.307 29.089 28.738 0.073 0.000 1.210 36 Q HN 0.845 nan 8.270 nan 0.000 0.487 37 N N 3.402 121.724 118.700 -0.630 0.000 2.326 37 N HA 0.105 4.845 4.740 0.000 0.000 0.239 37 N C -2.285 173.058 175.510 -0.278 0.000 1.301 37 N CA -1.472 51.313 53.050 -0.441 0.000 0.909 37 N CB 0.100 38.514 38.487 -0.121 0.000 1.156 37 N HN 0.282 nan 8.380 nan 0.000 0.462 38 P HA 0.061 nan 4.420 nan 0.000 0.242 38 P C -0.025 176.849 177.300 -0.710 0.000 1.197 38 P CA 0.715 63.474 63.100 -0.568 0.000 0.765 38 P CB 0.013 31.285 31.700 -0.712 0.000 0.936 39 W N -0.379 120.912 121.300 -0.015 0.000 3.305 39 W HA 0.398 5.058 4.660 0.000 0.000 0.392 39 W C 0.937 177.440 176.519 -0.026 0.000 1.121 39 W CA 0.270 57.607 57.345 -0.012 0.000 1.909 39 W CB -0.813 28.643 29.460 -0.007 0.000 1.065 39 W HN 0.131 nan 8.180 nan 0.000 0.714 40 G N 1.622 110.451 108.800 0.050 0.000 2.168 40 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 40 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 40 G C 0.250 175.161 174.900 0.017 0.000 0.997 40 G CA 0.290 45.400 45.100 0.017 0.000 0.708 40 G HN 0.300 nan 8.290 nan 0.000 0.520 41 Q N -0.732 119.094 119.800 0.043 0.000 2.314 41 Q HA 0.630 4.970 4.340 0.000 0.000 0.258 41 Q C 0.514 176.507 176.000 -0.011 0.000 0.954 41 Q CA -0.092 55.727 55.803 0.027 0.000 0.890 41 Q CB 0.602 29.378 28.738 0.063 0.000 1.210 41 Q HN 0.369 nan 8.270 nan 0.000 0.410 42 L N 5.308 126.535 121.223 0.006 0.000 2.287 42 L HA 0.368 4.708 4.340 0.000 0.000 0.280 42 L C -0.798 176.179 176.870 0.179 0.000 1.055 42 L CA -0.370 54.497 54.840 0.045 0.000 0.863 42 L CB 0.383 42.401 42.059 -0.068 0.000 1.245 42 L HN 0.593 nan 8.230 nan 0.000 0.432 43 I N 3.019 123.713 120.570 0.207 0.000 2.472 43 I HA 0.141 4.311 4.170 0.000 0.000 0.290 43 I C 0.649 176.975 176.117 0.348 0.000 1.016 43 I CA 0.056 61.492 61.300 0.226 0.000 1.348 43 I CB 0.812 38.900 38.000 0.146 0.000 1.417 43 I HN 0.505 nan 8.210 nan 0.000 0.521 44 N N 5.466 124.279 118.700 0.187 0.000 2.472 44 N HA 0.258 4.998 4.740 0.000 0.000 0.277 44 N C 0.234 175.626 175.510 -0.196 0.000 1.081 44 N CA -0.160 52.777 53.050 -0.190 0.000 0.973 44 N CB 1.144 39.501 38.487 -0.217 0.000 1.105 44 N HN 0.559 nan 8.380 nan 0.000 0.470 45 L N 2.509 123.567 121.223 -0.274 0.000 2.433 45 L HA 0.387 4.727 4.340 0.000 0.000 0.200 45 L C -0.317 176.116 176.870 -0.728 0.000 1.059 45 L CA 0.397 54.999 54.840 -0.396 0.000 0.835 45 L CB 0.079 42.024 42.059 -0.191 0.000 1.076 45 L HN 0.374 nan 8.230 nan 0.000 0.481 46 F N -2.066 117.895 119.950 0.018 0.000 2.619 46 F HA 0.370 4.897 4.527 0.000 0.000 0.308 46 F C -0.751 175.108 175.800 0.098 0.000 1.097 46 F CA -1.046 56.995 58.000 0.069 0.000 0.953 46 F CB 1.375 40.438 39.000 0.105 0.000 1.287 46 F HN -0.275 nan 8.300 nan 0.000 0.446 47 Y N 3.457 123.861 120.300 0.174 0.000 2.308 47 Y HA 0.697 5.247 4.550 0.000 0.000 0.329 47 Y C -0.793 175.203 175.900 0.160 0.000 1.111 47 Y CA -1.585 56.579 58.100 0.107 0.000 1.179 47 Y CB 1.283 39.776 38.460 0.055 0.000 1.201 47 Y HN 0.475 nan 8.280 nan 0.000 0.483 48 I N 10.179 130.569 120.570 -0.299 0.000 2.806 48 I HA 0.307 4.477 4.170 0.000 0.000 0.272 48 I C -2.237 173.682 176.117 -0.331 0.000 1.558 48 I CA -2.212 58.927 61.300 -0.269 0.000 0.842 48 I CB 1.060 39.019 38.000 -0.070 0.000 1.567 48 I HN 0.425 nan 8.210 nan 0.000 0.561 49 P HA -0.035 nan 4.420 nan 0.000 0.216 49 P C 0.313 177.515 177.300 -0.163 0.000 1.150 49 P CA 1.005 63.899 63.100 -0.343 0.000 0.837 49 P CB 0.414 31.887 31.700 -0.378 0.000 0.786 50 S N -2.259 113.346 115.700 -0.158 0.000 2.542 50 S HA 0.535 5.005 4.470 0.000 0.000 0.276 50 S C -0.306 174.234 174.600 -0.101 0.000 1.148 50 S CA 0.178 58.320 58.200 -0.097 0.000 0.886 50 S CB 0.873 64.031 63.200 -0.071 0.000 1.109 50 S HN 0.537 nan 8.310 nan 0.000 0.458 51 G N 2.595 111.342 108.800 -0.088 0.000 2.642 51 G HA2 -0.109 3.851 3.960 0.000 0.000 0.231 51 G HA3 -0.109 3.851 3.960 0.000 0.000 0.231 51 G C -0.440 174.402 174.900 -0.097 0.000 1.338 51 G CA -0.134 44.917 45.100 -0.081 0.000 0.883 51 G HN 1.249 nan 8.290 nan 0.000 0.570 52 T N 1.318 115.818 114.554 -0.091 0.000 2.823 52 T HA 0.657 5.007 4.350 0.000 0.000 0.279 52 T C 0.084 174.712 174.700 -0.121 0.000 0.998 52 T CA -0.321 61.711 62.100 -0.114 0.000 0.994 52 T CB 1.630 70.442 68.868 -0.094 0.000 0.960 52 T HN 0.644 nan 8.240 nan 0.000 0.448 53 K N 1.931 122.213 120.400 -0.198 0.000 2.375 53 K HA 0.558 4.878 4.320 0.000 0.000 0.249 53 K C -0.871 175.613 176.600 -0.194 0.000 0.942 53 K CA -0.839 55.359 56.287 -0.148 0.000 0.806 53 K CB 2.551 34.977 32.500 -0.122 0.000 1.227 53 K HN 0.541 nan 8.250 nan 0.000 0.430 54 Q N 1.963 121.783 119.800 0.034 0.000 2.389 54 Q HA 0.340 4.680 4.340 0.000 0.000 0.277 54 Q C -1.663 174.482 176.000 0.242 0.000 1.082 54 Q CA -0.701 55.165 55.803 0.106 0.000 0.810 54 Q CB 1.772 30.523 28.738 0.022 0.000 1.374 54 Q HN 0.510 nan 8.270 nan 0.000 0.422 55 N N 1.989 120.846 118.700 0.262 0.000 2.751 55 N HA 0.248 4.988 4.740 0.000 0.000 0.238 55 N C 0.018 175.582 175.510 0.090 0.000 1.351 55 N CA 1.049 54.198 53.050 0.165 0.000 0.751 55 N CB 0.720 39.283 38.487 0.128 0.000 1.342 55 N HN 0.980 nan 8.380 nan 0.000 0.540 56 G N 3.068 111.904 108.800 0.061 0.000 2.565 56 G HA2 -0.357 3.603 3.960 0.000 0.000 0.295 56 G HA3 -0.357 3.603 3.960 0.000 0.000 0.295 56 G C 0.678 175.603 174.900 0.041 0.000 1.165 56 G CA 0.271 45.393 45.100 0.038 0.000 0.977 56 G HN 0.566 nan 8.290 nan 0.000 0.546 57 R N 0.126 120.647 120.500 0.035 0.000 2.323 57 R HA 0.288 4.628 4.340 0.000 0.000 0.198 57 R C 0.072 176.402 176.300 0.050 0.000 0.988 57 R CA 0.342 56.459 56.100 0.028 0.000 1.041 57 R CB -0.289 30.019 30.300 0.014 0.000 0.926 57 R HN 0.350 nan 8.270 nan 0.000 0.476 58 L N -0.181 121.105 121.223 0.106 0.000 2.386 58 L HA 0.397 4.737 4.340 0.000 0.000 0.271 58 L C -0.327 176.716 176.870 0.289 0.000 0.993 58 L CA -0.566 54.391 54.840 0.195 0.000 0.819 58 L CB 2.218 44.421 42.059 0.240 0.000 1.294 58 L HN -0.116 nan 8.230 nan 0.000 0.414 59 S N 0.898 116.687 115.700 0.148 0.000 2.607 59 S HA 0.988 5.458 4.470 0.000 0.000 0.273 59 S C -1.065 173.410 174.600 -0.208 0.000 1.148 59 S CA -0.714 57.437 58.200 -0.082 0.000 0.833 59 S CB 2.244 65.401 63.200 -0.071 0.000 1.130 59 S HN 0.890 nan 8.310 nan 0.000 0.470 60 A N 0.902 123.431 122.820 -0.486 0.000 2.488 60 A HA 0.818 5.138 4.320 0.000 0.000 0.298 60 A C -0.692 176.778 177.584 -0.189 0.000 1.044 60 A CA -0.758 51.047 52.037 -0.386 0.000 0.693 60 A CB 1.590 20.183 19.000 -0.679 0.000 1.272 60 A HN 0.813 nan 8.150 nan 0.000 0.402 61 T N 1.959 116.504 114.554 -0.014 0.000 2.807 61 T HA 0.644 4.994 4.350 0.000 0.000 0.279 61 T C -0.416 174.250 174.700 -0.056 0.000 0.993 61 T CA -0.263 61.823 62.100 -0.023 0.000 0.970 61 T CB 1.443 70.345 68.868 0.057 0.000 0.950 61 T HN 0.580 nan 8.240 nan 0.000 0.441 62 T N 2.528 117.027 114.554 -0.091 0.000 2.786 62 T HA 0.394 4.744 4.350 0.000 0.000 0.283 62 T C 0.147 174.739 174.700 -0.180 0.000 0.992 62 T CA -0.588 61.445 62.100 -0.111 0.000 0.954 62 T CB 0.970 69.819 68.868 -0.032 0.000 0.934 62 T HN 0.395 nan 8.240 nan 0.000 0.440 63 V N 3.456 123.154 119.914 -0.359 0.000 2.258 63 V HA 0.310 4.430 4.120 0.000 0.000 0.258 63 V C 1.604 177.605 176.094 -0.155 0.000 1.121 63 V CA -0.486 61.634 62.300 -0.300 0.000 0.942 63 V CB -0.503 31.055 31.823 -0.442 0.000 1.170 63 V HN 1.111 nan 8.190 nan 0.000 0.487 64 A N 3.520 126.312 122.820 -0.046 0.000 1.903 64 A HA -0.197 4.123 4.320 0.000 0.000 0.219 64 A C 2.098 179.708 177.584 0.042 0.000 1.191 64 A CA 2.578 54.649 52.037 0.057 0.000 0.638 64 A CB -0.624 18.401 19.000 0.040 0.000 0.823 64 A HN 0.582 nan 8.150 nan 0.000 0.451 65 T N -0.593 113.967 114.554 0.009 0.000 3.308 65 T HA 0.085 4.435 4.350 0.000 0.000 0.255 65 T C 0.813 175.520 174.700 0.011 0.000 1.162 65 T CA 1.235 63.343 62.100 0.013 0.000 1.031 65 T CB -0.301 68.575 68.868 0.013 0.000 0.973 65 T HN 0.666 nan 8.240 nan 0.000 0.544 66 E N -0.146 120.057 120.200 0.005 0.000 2.679 66 E HA 0.197 4.547 4.350 0.000 0.000 0.221 66 E C -0.016 176.596 176.600 0.020 0.000 0.928 66 E CA -0.284 56.159 56.400 0.072 0.000 1.296 66 E CB 0.741 30.611 29.700 0.284 0.000 1.235 66 E HN 0.140 nan 8.360 nan 0.000 0.622 67 R N -0.031 120.339 120.500 -0.216 0.000 3.305 67 R HA -0.179 4.161 4.340 0.000 0.000 0.268 67 R C -1.504 174.434 176.300 -0.604 0.000 1.087 67 R CA 0.865 56.404 56.100 -0.934 0.000 0.725 67 R CB -2.606 27.087 30.300 -1.012 0.000 1.233 67 R HN 0.313 nan 8.270 nan 0.000 0.416 68 Y N -3.711 116.432 120.300 -0.262 0.000 2.521 68 Y HA 0.708 5.258 4.550 0.000 0.000 0.332 68 Y C -1.028 174.956 175.900 0.139 0.000 1.121 68 Y CA -1.100 56.991 58.100 -0.015 0.000 1.037 68 Y CB 1.775 40.210 38.460 -0.041 0.000 1.330 68 Y HN -0.008 nan 8.280 nan 0.000 0.452 69 S N 3.308 119.149 115.700 0.234 0.000 2.513 69 S HA 0.806 5.276 4.470 0.000 0.000 0.299 69 S C -1.381 173.448 174.600 0.381 0.000 1.087 69 S CA -0.810 57.526 58.200 0.228 0.000 1.012 69 S CB 0.802 64.210 63.200 0.348 0.000 1.044 69 S HN 0.694 nan 8.310 nan 0.000 0.485 70 L N 3.943 125.267 121.223 0.168 0.000 2.313 70 L HA 0.606 4.946 4.340 0.000 0.000 0.283 70 L C -0.820 175.775 176.870 -0.458 0.000 1.013 70 L CA -0.870 53.887 54.840 -0.138 0.000 0.816 70 L CB 1.517 43.306 42.059 -0.451 0.000 1.236 70 L HN 0.472 nan 8.230 nan 0.000 0.419 71 L N 4.113 124.870 121.223 -0.777 0.000 2.265 71 L HA 0.489 4.829 4.340 0.000 0.000 0.289 71 L C -0.996 175.445 176.870 -0.715 0.000 1.033 71 L CA 0.120 54.355 54.840 -1.009 0.000 0.814 71 L CB 0.436 41.358 42.059 -1.896 0.000 1.203 71 L HN 0.264 nan 8.230 nan 0.000 0.423 72 Y N 5.098 125.221 120.300 -0.295 0.000 2.453 72 Y HA 0.672 5.222 4.550 0.000 0.000 0.326 72 Y C -0.016 175.783 175.900 -0.168 0.000 1.186 72 Y CA -0.883 57.099 58.100 -0.196 0.000 1.200 72 Y CB 1.322 39.701 38.460 -0.135 0.000 1.247 72 Y HN 0.349 nan 8.280 nan 0.000 0.482 73 I N 1.600 122.189 120.570 0.031 0.000 2.560 73 I HA 0.162 4.332 4.170 0.000 0.000 0.278 73 I C -0.743 175.367 176.117 -0.011 0.000 1.089 73 I CA -0.382 60.904 61.300 -0.024 0.000 1.086 73 I CB 1.299 39.230 38.000 -0.114 0.000 1.202 73 I HN 0.534 nan 8.210 nan 0.000 0.471 74 S N 2.453 118.153 115.700 0.000 0.000 2.568 74 S HA 0.030 4.500 4.470 0.000 0.000 0.282 74 S C 0.977 175.569 174.600 -0.014 0.000 1.338 74 S CA 0.187 58.381 58.200 -0.010 0.000 1.045 74 S CB 0.874 64.067 63.200 -0.012 0.000 0.873 74 S HN 0.780 nan 8.310 nan 0.000 0.516 75 S N 1.796 117.487 115.700 -0.015 0.000 3.550 75 S HA -0.168 4.302 4.470 0.000 0.000 0.372 75 S C 0.274 174.865 174.600 -0.014 0.000 0.966 75 S CA 0.237 58.429 58.200 -0.013 0.000 1.229 75 S CB -1.439 61.756 63.200 -0.009 0.000 0.917 75 S HN 0.780 nan 8.310 nan 0.000 0.496 76 S N 1.626 117.312 115.700 -0.022 0.000 2.563 76 S HA 0.259 4.729 4.470 0.000 0.000 0.284 76 S C 0.181 174.772 174.600 -0.015 0.000 1.331 76 S CA -0.261 57.922 58.200 -0.027 0.000 1.047 76 S CB 0.810 63.983 63.200 -0.044 0.000 0.859 76 S HN 0.630 nan 8.310 nan 0.000 0.514 77 Q N 0.590 120.386 119.800 -0.006 0.000 2.297 77 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 77 Q C 1.402 177.409 176.000 0.013 0.000 1.045 77 Q CA -0.265 55.541 55.803 0.005 0.000 0.861 77 Q CB 1.208 29.956 28.738 0.017 0.000 1.344 77 Q HN 0.807 nan 8.270 nan 0.000 0.452 78 T N -3.029 111.533 114.554 0.014 0.000 2.803 78 T HA -0.180 4.170 4.350 0.000 0.000 0.269 78 T C 1.412 176.141 174.700 0.049 0.000 1.052 78 T CA 1.841 63.953 62.100 0.021 0.000 1.136 78 T CB -0.506 68.368 68.868 0.010 0.000 0.864 78 T HN 0.751 nan 8.240 nan 0.000 0.467 79 T N -0.554 114.039 114.554 0.066 0.000 3.163 79 T HA 0.005 4.355 4.350 0.000 0.000 0.260 79 T C 1.057 175.831 174.700 0.123 0.000 1.156 79 T CA 0.659 62.825 62.100 0.110 0.000 1.072 79 T CB -0.369 68.573 68.868 0.124 0.000 0.937 79 T HN 0.363 nan 8.240 nan 0.000 0.528 80 D N 1.427 121.870 120.400 0.072 0.000 2.340 80 D HA 0.148 4.788 4.640 0.000 0.000 0.220 80 D C 0.440 176.811 176.300 0.118 0.000 1.039 80 D CA 0.066 54.084 54.000 0.030 0.000 0.866 80 D CB 0.070 40.866 40.800 -0.007 0.000 0.913 80 D HN 0.352 nan 8.370 nan 0.000 0.523 81 S N 0.154 115.938 115.700 0.141 0.000 2.563 81 S HA 0.450 4.920 4.470 0.000 0.000 0.284 81 S C 0.948 175.711 174.600 0.273 0.000 1.331 81 S CA 0.457 58.754 58.200 0.162 0.000 1.047 81 S CB 1.233 64.472 63.200 0.065 0.000 0.859 81 S HN 0.508 nan 8.310 nan 0.000 0.514 82 G N 0.847 109.798 108.800 0.252 0.000 2.291 82 G HA2 0.182 4.142 3.960 0.000 0.000 0.249 82 G HA3 0.182 4.142 3.960 0.000 0.000 0.249 82 G C -1.644 173.367 174.900 0.186 0.000 1.340 82 G CA -0.552 44.643 45.100 0.159 0.000 1.017 82 G HN 0.775 nan 8.290 nan 0.000 0.470 83 V N 0.503 120.443 119.914 0.044 0.000 2.680 83 V HA 0.685 4.805 4.120 0.000 0.000 0.309 83 V C -1.145 174.876 176.094 -0.122 0.000 1.052 83 V CA -0.594 61.691 62.300 -0.024 0.000 0.908 83 V CB 1.584 33.269 31.823 -0.230 0.000 1.001 83 V HN 0.629 nan 8.190 nan 0.000 0.431 84 Y N 3.494 123.737 120.300 -0.094 0.000 2.335 84 Y HA 0.640 5.190 4.550 0.000 0.000 0.338 84 Y C -0.475 175.435 175.900 0.015 0.000 0.977 84 Y CA -0.495 57.686 58.100 0.134 0.000 1.114 84 Y CB 1.645 40.266 38.460 0.269 0.000 1.182 84 Y HN 0.498 nan 8.280 nan 0.000 0.463 85 F N 2.508 122.754 119.950 0.492 0.000 2.458 85 F HA 0.440 4.967 4.527 0.000 0.000 0.336 85 F C 0.098 176.072 175.800 0.290 0.000 1.114 85 F CA -1.345 56.889 58.000 0.390 0.000 0.987 85 F CB 0.984 40.249 39.000 0.442 0.000 1.130 85 F HN 0.504 nan 8.300 nan 0.000 0.458 86 c N 1.982 120.618 118.600 0.060 0.000 2.435 86 c HA 0.912 5.482 4.570 0.000 0.000 0.375 86 c C 0.287 174.282 174.090 -0.159 0.000 1.281 86 c CA -0.661 55.436 56.329 -0.387 0.000 1.963 86 c CB -0.604 41.309 42.510 -0.994 0.000 2.490 86 c HN 0.969 nan 8.230 nan 0.000 0.557 87 A N 3.254 125.947 122.820 -0.213 0.000 2.313 87 A HA 1.054 5.374 4.320 0.000 0.000 0.323 87 A C -0.026 177.323 177.584 -0.391 0.000 1.133 87 A CA -0.052 51.687 52.037 -0.496 0.000 0.847 87 A CB 1.252 19.868 19.000 -0.641 0.000 1.308 87 A HN 2.481 nan 8.150 nan 0.000 0.475 88 A N -0.466 122.102 122.820 -0.420 0.000 2.601 88 A HA 0.646 4.966 4.320 0.000 0.000 0.291 88 A C -2.008 175.430 177.584 -0.244 0.000 1.075 88 A CA -0.424 51.413 52.037 -0.333 0.000 0.671 88 A CB 0.708 19.449 19.000 -0.432 0.000 1.277 88 A HN 0.909 nan 8.150 nan 0.000 0.417 89 L N 1.299 122.415 121.223 -0.178 0.000 2.307 89 L HA 0.519 4.859 4.340 0.000 0.000 0.284 89 L C -0.035 176.786 176.870 -0.083 0.000 1.023 89 L CA -0.166 54.609 54.840 -0.108 0.000 0.810 89 L CB 1.253 43.270 42.059 -0.069 0.000 1.231 89 L HN 0.608 nan 8.230 nan 0.000 0.423 90 I N 3.773 124.311 120.570 -0.052 0.000 2.710 90 I HA -0.028 4.143 4.170 0.000 0.000 0.286 90 I C 0.551 176.661 176.117 -0.012 0.000 1.181 90 I CA -0.121 61.166 61.300 -0.023 0.000 1.430 90 I CB 0.163 38.158 38.000 -0.009 0.000 1.367 90 I HN 0.466 nan 8.210 nan 0.000 0.577 91 Q N 5.203 125.005 119.800 0.002 0.000 2.289 91 Q HA 0.161 4.501 4.340 0.000 0.000 0.273 91 Q C 1.064 177.068 176.000 0.008 0.000 1.029 91 Q CA 0.894 56.702 55.803 0.008 0.000 0.896 91 Q CB 1.039 29.790 28.738 0.022 0.000 1.182 91 Q HN 1.044 nan 8.270 nan 0.000 0.385 92 G N 2.610 111.413 108.800 0.005 0.000 4.890 92 G HA2 -0.350 3.611 3.960 0.000 0.000 0.221 92 G HA3 -0.350 3.611 3.960 0.000 0.000 0.221 92 G C 0.278 175.178 174.900 0.001 0.000 1.472 92 G CA -0.036 45.067 45.100 0.005 0.000 0.962 92 G HN 0.971 nan 8.290 nan 0.000 0.671 93 A N 0.878 123.699 122.820 0.002 0.000 2.587 93 A HA 0.460 4.780 4.320 0.000 0.000 0.233 93 A C 0.814 178.395 177.584 -0.006 0.000 1.049 93 A CA 1.290 53.326 52.037 -0.001 0.000 0.754 93 A CB 0.116 19.116 19.000 0.000 0.000 0.977 93 A HN 0.590 nan 8.150 nan 0.000 0.509 94 Q N 1.589 121.385 119.800 -0.007 0.000 2.819 94 Q HA 0.119 4.459 4.340 0.000 0.000 0.392 94 Q C -0.720 175.270 176.000 -0.016 0.000 1.088 94 Q CA 0.079 55.874 55.803 -0.013 0.000 1.062 94 Q CB 0.290 29.020 28.738 -0.014 0.000 1.369 94 Q HN 0.607 nan 8.270 nan 0.000 0.434 95 K N 1.279 121.670 120.400 -0.015 0.000 2.316 95 K HA 0.164 4.484 4.320 0.000 0.000 0.289 95 K C -0.068 176.516 176.600 -0.027 0.000 1.070 95 K CA -0.646 55.635 56.287 -0.009 0.000 0.928 95 K CB 0.902 33.402 32.500 0.000 0.000 1.039 95 K HN 0.110 nan 8.250 nan 0.000 0.480 96 L N 4.512 125.725 121.223 -0.017 0.000 2.513 96 L HA 0.048 4.388 4.340 0.000 0.000 0.272 96 L C -0.537 176.304 176.870 -0.048 0.000 1.187 96 L CA 0.536 55.341 54.840 -0.058 0.000 0.895 96 L CB 0.634 42.697 42.059 0.007 0.000 1.147 96 L HN 0.321 nan 8.230 nan 0.000 0.483 97 V N 5.479 125.240 119.914 -0.255 0.000 2.971 97 V HA 0.523 4.643 4.120 0.000 0.000 0.309 97 V C -1.169 174.696 176.094 -0.382 0.000 1.130 97 V CA -0.582 61.646 62.300 -0.120 0.000 0.964 97 V CB 2.244 34.041 31.823 -0.042 0.000 1.029 97 V HN 0.495 nan 8.190 nan 0.000 0.427 98 F N 1.944 121.863 119.950 -0.051 0.000 2.536 98 F HA 0.682 5.209 4.527 0.000 0.000 0.322 98 F C 0.937 176.769 175.800 0.054 0.000 1.144 98 F CA -0.501 57.484 58.000 -0.025 0.000 0.924 98 F CB 1.771 40.682 39.000 -0.149 0.000 1.181 98 F HN 0.640 nan 8.300 nan 0.000 0.438 99 G N 1.775 110.712 108.800 0.228 0.000 2.945 99 G HA2 -0.021 3.939 3.960 0.000 0.000 0.248 99 G HA3 -0.021 3.939 3.960 0.000 0.000 0.248 99 G C 0.628 175.742 174.900 0.356 0.000 1.250 99 G CA -0.191 45.051 45.100 0.236 0.000 0.886 99 G HN 0.581 nan 8.290 nan 0.000 0.609 100 Q N -0.066 119.881 119.800 0.246 0.000 2.389 100 Q HA 0.216 4.556 4.340 0.000 0.000 0.204 100 Q C 1.506 177.620 176.000 0.189 0.000 0.944 100 Q CA 1.017 56.959 55.803 0.232 0.000 0.908 100 Q CB -0.244 28.575 28.738 0.134 0.000 1.002 100 Q HN 1.348 nan 8.270 nan 0.000 0.493 101 G N -0.292 108.571 108.800 0.104 0.000 2.655 101 G HA2 -0.142 3.818 3.960 0.000 0.000 0.680 101 G HA3 -0.142 3.818 3.960 0.000 0.000 0.680 101 G C -0.811 174.064 174.900 -0.041 0.000 1.302 101 G CA -0.410 44.581 45.100 -0.182 0.000 0.872 101 G HN 0.076 nan 8.290 nan 0.000 0.540 102 T N 0.736 115.272 114.554 -0.031 0.000 2.928 102 T HA 0.616 4.966 4.350 0.000 0.000 0.296 102 T C 0.127 174.858 174.700 0.051 0.000 1.000 102 T CA -0.712 61.413 62.100 0.042 0.000 0.989 102 T CB 1.616 70.540 68.868 0.093 0.000 1.005 102 T HN 0.690 nan 8.240 nan 0.000 0.442 103 R N 1.788 122.306 120.500 0.031 0.000 2.298 103 R HA 0.517 4.857 4.340 0.000 0.000 0.310 103 R C -0.735 175.605 176.300 0.066 0.000 1.068 103 R CA -0.664 55.467 56.100 0.051 0.000 0.957 103 R CB 0.436 30.752 30.300 0.026 0.000 1.003 103 R HN 0.333 nan 8.270 nan 0.000 0.454 104 L N 2.583 123.880 121.223 0.123 0.000 2.296 104 L HA 0.425 4.765 4.340 0.000 0.000 0.286 104 L C -0.847 176.065 176.870 0.070 0.000 1.023 104 L CA 0.207 55.091 54.840 0.073 0.000 0.812 104 L CB 2.050 44.140 42.059 0.051 0.000 1.223 104 L HN 0.561 nan 8.230 nan 0.000 0.421 105 T N 6.358 120.930 114.554 0.030 0.000 2.791 105 T HA 0.549 4.899 4.350 0.000 0.000 0.288 105 T C -0.305 174.402 174.700 0.011 0.000 0.999 105 T CA -0.305 61.810 62.100 0.025 0.000 0.952 105 T CB 0.830 69.710 68.868 0.020 0.000 0.938 105 T HN 0.282 nan 8.240 nan 0.000 0.444 106 I N 3.926 124.504 120.570 0.014 0.000 2.307 106 I HA 0.313 4.483 4.170 0.000 0.000 0.289 106 I C 0.101 176.219 176.117 0.002 0.000 1.021 106 I CA -0.837 60.464 61.300 0.002 0.000 1.224 106 I CB 0.721 38.721 38.000 0.000 0.000 1.376 106 I HN 0.490 nan 8.210 nan 0.000 0.470 107 N N 8.500 127.199 118.700 -0.002 0.000 2.499 107 N HA 0.322 5.062 4.740 0.000 0.000 0.281 107 N C -2.369 173.128 175.510 -0.021 0.000 1.098 107 N CA -1.270 51.777 53.050 -0.005 0.000 0.979 107 N CB 1.198 39.687 38.487 0.004 0.000 1.121 107 N HN 0.315 nan 8.380 nan 0.000 0.466 108 P HA 0.048 nan 4.420 nan 0.000 0.271 108 P C -0.694 176.567 177.300 -0.064 0.000 1.216 108 P CA -0.149 62.912 63.100 -0.066 0.000 0.776 108 P CB 0.646 32.280 31.700 -0.109 0.000 0.881 109 N N 2.852 121.515 118.700 -0.062 0.000 2.558 109 N HA 0.247 4.987 4.740 0.000 0.000 0.233 109 N C -0.345 175.127 175.510 -0.063 0.000 1.038 109 N CA -0.437 52.584 53.050 -0.049 0.000 0.934 109 N CB -0.290 38.177 38.487 -0.033 0.000 1.175 109 N HN 0.303 nan 8.380 nan 0.000 0.512 110 I N 3.485 124.013 120.570 -0.070 0.000 2.322 110 I HA 0.040 4.210 4.170 0.000 0.000 0.292 110 I C 1.050 177.142 176.117 -0.040 0.000 1.060 110 I CA -0.528 60.719 61.300 -0.088 0.000 1.309 110 I CB 1.434 39.359 38.000 -0.124 0.000 1.415 110 I HN 0.545 nan 8.210 nan 0.000 0.492 111 Q N 4.250 124.036 119.800 -0.025 0.000 2.079 111 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 111 Q C 0.192 176.203 176.000 0.018 0.000 0.974 111 Q CA 1.351 57.157 55.803 0.004 0.000 0.840 111 Q CB -0.019 28.732 28.738 0.020 0.000 0.898 111 Q HN 0.608 nan 8.270 nan 0.000 0.430 112 N N 0.866 119.585 118.700 0.032 0.000 2.765 112 N HA 0.258 4.998 4.740 0.000 0.000 0.277 112 N C -2.654 172.880 175.510 0.040 0.000 1.750 112 N CA -1.070 52.005 53.050 0.041 0.000 0.827 112 N CB 1.265 39.787 38.487 0.058 0.000 1.200 112 N HN -0.021 nan 8.380 nan 0.000 0.494 113 P HA -0.068 nan 4.420 nan 0.000 0.261 113 P C -0.195 177.124 177.300 0.031 0.000 1.158 113 P CA 0.801 63.910 63.100 0.015 0.000 0.758 113 P CB 0.531 32.247 31.700 0.028 0.000 0.763 114 D N 3.476 123.895 120.400 0.032 0.000 2.656 114 D HA 0.193 4.833 4.640 0.000 0.000 0.303 114 D C -2.562 173.770 176.300 0.053 0.000 1.199 114 D CA -2.129 51.897 54.000 0.044 0.000 0.797 114 D CB 0.325 41.155 40.800 0.049 0.000 1.170 114 D HN 0.121 nan 8.370 nan 0.000 0.509 115 P HA 0.479 nan 4.420 nan 0.000 0.271 115 P C -0.836 176.500 177.300 0.060 0.000 1.216 115 P CA -0.262 62.898 63.100 0.101 0.000 0.776 115 P CB 1.684 33.506 31.700 0.204 0.000 0.881 116 A N 2.108 124.937 122.820 0.016 0.000 2.586 116 A HA 0.602 4.922 4.320 0.000 0.000 0.291 116 A C -1.719 175.652 177.584 -0.356 0.000 1.062 116 A CA -0.519 51.340 52.037 -0.297 0.000 0.666 116 A CB 1.135 19.943 19.000 -0.319 0.000 1.281 116 A HN 0.237 nan 8.150 nan 0.000 0.421 117 V N 1.120 120.625 119.914 -0.682 0.000 2.524 117 V HA 0.559 4.679 4.120 0.000 0.000 0.297 117 V C -1.468 174.372 176.094 -0.424 0.000 1.035 117 V CA -0.429 61.657 62.300 -0.358 0.000 0.867 117 V CB 0.943 32.687 31.823 -0.133 0.000 1.004 117 V HN 0.762 nan 8.190 nan 0.000 0.426 118 Y N 1.729 122.101 120.300 0.121 0.000 2.528 118 Y HA 0.642 5.193 4.550 0.000 0.000 0.335 118 Y C 0.300 176.278 175.900 0.129 0.000 1.093 118 Y CA -0.882 57.281 58.100 0.104 0.000 1.134 118 Y CB 1.490 40.021 38.460 0.118 0.000 1.253 118 Y HN 0.560 nan 8.280 nan 0.000 0.478 119 Q N 1.528 121.491 119.800 0.272 0.000 2.293 119 Q HA 0.592 4.932 4.340 0.000 0.000 0.261 119 Q C -1.959 174.150 176.000 0.182 0.000 0.960 119 Q CA -0.816 55.110 55.803 0.204 0.000 0.882 119 Q CB 1.050 29.872 28.738 0.141 0.000 1.275 119 Q HN 0.604 nan 8.270 nan 0.000 0.445 120 L N 3.046 124.373 121.223 0.174 0.000 2.334 120 L HA 0.568 4.908 4.340 0.000 0.000 0.276 120 L C -0.183 176.753 176.870 0.109 0.000 1.014 120 L CA -0.296 54.622 54.840 0.129 0.000 0.815 120 L CB 1.792 43.929 42.059 0.131 0.000 1.268 120 L HN 0.560 nan 8.230 nan 0.000 0.428 121 R N 0.455 121.002 120.500 0.079 0.000 2.668 121 R HA 0.293 4.633 4.340 0.000 0.000 0.279 121 R C -0.757 175.569 176.300 0.045 0.000 0.976 121 R CA -1.058 55.082 56.100 0.067 0.000 0.978 121 R CB 1.215 31.550 30.300 0.058 0.000 1.133 121 R HN 0.557 nan 8.270 nan 0.000 0.484 122 D N 0.828 121.249 120.400 0.035 0.000 2.493 122 D HA -0.065 4.575 4.640 0.000 0.000 0.240 122 D C 0.617 176.925 176.300 0.014 0.000 1.142 122 D CA 0.437 54.445 54.000 0.014 0.000 0.872 122 D CB 0.907 41.711 40.800 0.007 0.000 1.173 122 D HN 0.571 nan 8.370 nan 0.000 0.467 123 S N 3.039 118.742 115.700 0.006 0.000 2.603 123 S HA -0.036 4.434 4.470 0.000 0.000 0.229 123 S C 0.704 175.306 174.600 0.004 0.000 0.972 123 S CA 0.397 58.600 58.200 0.006 0.000 0.935 123 S CB 0.361 63.562 63.200 0.002 0.000 0.769 123 S HN 0.259 nan 8.310 nan 0.000 0.536 124 K N 1.843 122.244 120.400 0.002 0.000 2.604 124 K HA 0.444 4.764 4.320 0.000 0.000 0.247 124 K C -0.653 175.951 176.600 0.006 0.000 0.956 124 K CA -0.098 56.190 56.287 0.002 0.000 0.896 124 K CB 1.319 33.817 32.500 -0.003 0.000 1.131 124 K HN 0.155 nan 8.250 nan 0.000 0.440 125 S N 0.877 116.583 115.700 0.011 0.000 2.964 125 S HA -0.166 4.304 4.470 0.000 0.000 0.829 125 S C 1.152 175.766 174.600 0.023 0.000 0.843 125 S CA 0.681 58.890 58.200 0.016 0.000 1.458 125 S CB -0.616 62.592 63.200 0.014 0.000 1.044 125 S HN 0.788 nan 8.310 nan 0.000 0.490 126 S N 3.540 119.256 115.700 0.027 0.000 2.402 126 S HA -0.183 4.287 4.470 0.000 0.000 0.229 126 S C 1.661 176.289 174.600 0.046 0.000 1.021 126 S CA 1.490 59.711 58.200 0.035 0.000 0.974 126 S CB -0.548 62.672 63.200 0.033 0.000 0.800 126 S HN 0.999 nan 8.310 nan 0.000 0.484 127 D N 2.498 122.924 120.400 0.044 0.000 2.421 127 D HA -0.252 4.388 4.640 0.000 0.000 0.195 127 D C 0.401 176.744 176.300 0.070 0.000 1.022 127 D CA 1.503 55.535 54.000 0.054 0.000 0.871 127 D CB -1.064 39.763 40.800 0.045 0.000 1.026 127 D HN 0.226 nan 8.370 nan 0.000 0.462 128 K N 0.951 121.387 120.400 0.060 0.000 2.511 128 K HA 0.245 4.565 4.320 0.000 0.000 0.280 128 K C 0.270 176.921 176.600 0.085 0.000 1.008 128 K CA 0.345 56.671 56.287 0.066 0.000 1.050 128 K CB 0.421 32.938 32.500 0.029 0.000 0.889 128 K HN 0.611 nan 8.250 nan 0.000 0.484 129 S N -0.195 115.583 115.700 0.131 0.000 2.587 129 S HA 0.625 5.095 4.470 0.000 0.000 0.269 129 S C -0.756 174.001 174.600 0.262 0.000 1.154 129 S CA -1.081 57.219 58.200 0.167 0.000 0.824 129 S CB 1.384 64.684 63.200 0.168 0.000 1.118 129 S HN 0.156 nan 8.310 nan 0.000 0.462 130 V N -0.281 119.791 119.914 0.262 0.000 3.040 130 V HA 0.661 4.781 4.120 0.000 0.000 0.312 130 V C -0.631 175.678 176.094 0.358 0.000 1.115 130 V CA -0.756 61.753 62.300 0.348 0.000 0.998 130 V CB 1.769 33.738 31.823 0.244 0.000 1.042 130 V HN 1.197 nan 8.190 nan 0.000 0.433 131 c N 3.503 122.366 118.600 0.439 0.000 2.379 131 c HA 0.733 5.303 4.570 0.000 0.000 0.323 131 c C -0.278 174.120 174.090 0.515 0.000 1.262 131 c CA -0.494 56.084 56.329 0.414 0.000 1.581 131 c CB 0.747 43.471 42.510 0.357 0.000 2.221 131 c HN 0.714 nan 8.230 nan 0.000 0.497 132 L N 4.061 125.562 121.223 0.464 0.000 2.307 132 L HA 0.703 5.043 4.340 0.000 0.000 0.284 132 L C -0.928 176.203 176.870 0.434 0.000 1.023 132 L CA -0.194 54.922 54.840 0.460 0.000 0.810 132 L CB 0.843 43.140 42.059 0.397 0.000 1.231 132 L HN 0.628 nan 8.230 nan 0.000 0.423 133 F N 4.711 124.758 119.950 0.163 0.000 2.460 133 F HA 0.735 5.262 4.527 0.000 0.000 0.341 133 F C -0.577 175.333 175.800 0.184 0.000 1.130 133 F CA -0.340 57.584 58.000 -0.126 0.000 0.962 133 F CB 1.382 39.800 39.000 -0.970 0.000 1.171 133 F HN 0.540 nan 8.300 nan 0.000 0.436 134 T N 3.942 118.464 114.554 -0.053 0.000 2.853 134 T HA 0.412 4.762 4.350 0.000 0.000 0.311 134 T C -1.006 173.498 174.700 -0.327 0.000 1.307 134 T CA -0.219 61.731 62.100 -0.250 0.000 1.019 134 T CB 1.061 69.945 68.868 0.028 0.000 1.264 134 T HN 0.597 nan 8.240 nan 0.000 0.497 135 D N 0.182 120.271 120.400 -0.518 0.000 3.079 135 D HA -0.144 4.496 4.640 0.000 0.000 0.214 135 D C 0.087 176.177 176.300 -0.351 0.000 1.145 135 D CA 1.369 55.161 54.000 -0.347 0.000 0.958 135 D CB -2.390 38.381 40.800 -0.048 0.000 1.117 135 D HN 0.542 nan 8.370 nan 0.000 0.416 136 F N 1.225 120.990 119.950 -0.307 0.000 2.490 136 F HA 0.411 4.938 4.527 0.000 0.000 0.336 136 F C 1.119 176.820 175.800 -0.166 0.000 1.178 136 F CA -1.200 56.649 58.000 -0.252 0.000 1.301 136 F CB 0.393 39.145 39.000 -0.413 0.000 1.175 136 F HN -0.168 nan 8.300 nan 0.000 0.593 137 D N 0.010 120.475 120.400 0.108 0.000 2.348 137 D HA 0.132 4.772 4.640 0.000 0.000 0.249 137 D C 0.554 176.933 176.300 0.132 0.000 1.110 137 D CA -0.804 53.224 54.000 0.048 0.000 0.967 137 D CB 1.297 42.115 40.800 0.030 0.000 1.139 137 D HN 0.516 nan 8.370 nan 0.000 0.466 138 S N -0.053 115.683 115.700 0.060 0.000 2.584 138 S HA -0.127 4.343 4.470 0.000 0.000 0.240 138 S C 1.332 175.977 174.600 0.075 0.000 0.975 138 S CA 0.692 58.935 58.200 0.072 0.000 0.949 138 S CB -0.267 62.945 63.200 0.020 0.000 0.761 138 S HN 0.475 nan 8.310 nan 0.000 0.536 139 Q N 0.295 120.139 119.800 0.073 0.000 2.402 139 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 139 Q C 0.539 176.570 176.000 0.052 0.000 0.919 139 Q CA 0.412 56.247 55.803 0.054 0.000 0.923 139 Q CB 0.169 28.932 28.738 0.042 0.000 1.048 139 Q HN 0.222 nan 8.270 nan 0.000 0.515 140 T N 1.929 116.524 114.554 0.069 0.000 2.901 140 T HA 0.179 4.529 4.350 0.000 0.000 0.301 140 T C -0.111 174.555 174.700 -0.056 0.000 1.012 140 T CA -0.176 61.926 62.100 0.004 0.000 1.135 140 T CB 0.334 69.179 68.868 -0.038 0.000 0.936 140 T HN 0.125 nan 8.240 nan 0.000 0.539 141 N N 1.206 119.875 118.700 -0.051 0.000 2.328 141 N HA 0.571 5.311 4.740 0.000 0.000 0.299 141 N C -1.153 174.339 175.510 -0.031 0.000 1.179 141 N CA -0.597 52.429 53.050 -0.040 0.000 0.793 141 N CB 2.002 40.491 38.487 0.003 0.000 1.366 141 N HN 0.246 nan 8.380 nan 0.000 0.493 142 V N 0.690 120.607 119.914 0.006 0.000 2.448 142 V HA 0.421 4.541 4.120 0.000 0.000 0.295 142 V C 0.076 176.219 176.094 0.083 0.000 1.025 142 V CA -0.740 61.606 62.300 0.077 0.000 0.859 142 V CB 1.325 33.224 31.823 0.128 0.000 0.988 142 V HN 0.573 nan 8.190 nan 0.000 0.431 143 S N 3.841 119.591 115.700 0.083 0.000 2.554 143 S HA 0.379 4.849 4.470 0.000 0.000 0.278 143 S C -0.169 174.456 174.600 0.041 0.000 1.242 143 S CA -0.768 57.460 58.200 0.048 0.000 1.051 143 S CB 1.067 64.282 63.200 0.026 0.000 0.986 143 S HN 0.707 nan 8.310 nan 0.000 0.502 144 Q N 1.672 121.484 119.800 0.020 0.000 2.337 144 Q HA 0.095 4.435 4.340 0.000 0.000 0.270 144 Q C 0.463 176.439 176.000 -0.040 0.000 1.002 144 Q CA 0.069 55.869 55.803 -0.005 0.000 0.888 144 Q CB 0.719 29.456 28.738 -0.002 0.000 1.222 144 Q HN 0.689 nan 8.270 nan 0.000 0.400 145 S N 1.663 117.311 115.700 -0.087 0.000 2.558 145 S HA -0.056 4.414 4.470 0.000 0.000 0.291 145 S C 1.163 175.700 174.600 -0.104 0.000 1.306 145 S CA 0.111 58.238 58.200 -0.122 0.000 1.056 145 S CB 0.514 63.588 63.200 -0.210 0.000 0.836 145 S HN 0.528 nan 8.310 nan 0.000 0.504 146 K N 2.154 122.499 120.400 -0.091 0.000 2.031 146 K HA -0.038 4.282 4.320 0.000 0.000 0.205 146 K C 0.273 176.813 176.600 -0.099 0.000 1.049 146 K CA 1.162 57.402 56.287 -0.078 0.000 0.939 146 K CB -0.099 32.364 32.500 -0.061 0.000 0.717 146 K HN 0.692 nan 8.250 nan 0.000 0.438 147 D N 0.141 120.468 120.400 -0.121 0.000 2.338 147 D HA -0.019 4.621 4.640 0.000 0.000 0.255 147 D C 0.336 176.499 176.300 -0.228 0.000 1.237 147 D CA -0.061 53.850 54.000 -0.147 0.000 0.883 147 D CB 0.830 41.551 40.800 -0.133 0.000 1.087 147 D HN 0.068 nan 8.370 nan 0.000 0.485 148 S N 2.436 118.011 115.700 -0.208 0.000 2.660 148 S HA 0.034 4.504 4.470 0.000 0.000 0.227 148 S C 0.324 174.712 174.600 -0.353 0.000 0.948 148 S CA -0.410 57.634 58.200 -0.260 0.000 0.948 148 S CB 0.208 63.321 63.200 -0.145 0.000 0.779 148 S HN 0.407 nan 8.310 nan 0.000 0.487 149 D N 1.457 121.635 120.400 -0.370 0.000 2.358 149 D HA 0.237 4.877 4.640 0.000 0.000 0.224 149 D C -0.247 175.590 176.300 -0.771 0.000 1.123 149 D CA 0.204 53.929 54.000 -0.458 0.000 0.833 149 D CB 0.979 41.641 40.800 -0.230 0.000 0.946 149 D HN 0.287 nan 8.370 nan 0.000 0.505 150 V N 0.826 120.210 119.914 -0.882 0.000 2.735 150 V HA 0.316 4.436 4.120 0.000 0.000 0.310 150 V C -1.152 174.307 176.094 -1.057 0.000 1.061 150 V CA -0.898 60.831 62.300 -0.952 0.000 0.913 150 V CB 1.975 33.489 31.823 -0.514 0.000 1.005 150 V HN -0.064 nan 8.190 nan 0.000 0.428 151 Y N 4.070 123.927 120.300 -0.738 0.000 2.338 151 Y HA 0.681 5.231 4.550 0.000 0.000 0.328 151 Y C -0.101 175.353 175.900 -0.744 0.000 0.965 151 Y CA -0.814 56.758 58.100 -0.880 0.000 1.208 151 Y CB 1.337 38.874 38.460 -1.538 0.000 1.132 151 Y HN 0.405 nan 8.280 nan 0.000 0.469 152 I N 3.768 124.183 120.570 -0.259 0.000 2.389 152 I HA 0.346 4.516 4.170 0.000 0.000 0.288 152 I C 0.227 176.374 176.117 0.050 0.000 0.999 152 I CA -0.844 60.411 61.300 -0.076 0.000 1.129 152 I CB 1.857 39.831 38.000 -0.044 0.000 1.288 152 I HN 0.603 nan 8.210 nan 0.000 0.444 153 T N 0.465 115.123 114.554 0.174 0.000 2.849 153 T HA 0.207 4.557 4.350 0.000 0.000 0.284 153 T C -0.136 174.690 174.700 0.211 0.000 1.004 153 T CA -0.736 61.492 62.100 0.213 0.000 1.021 153 T CB 1.578 70.626 68.868 0.300 0.000 1.013 153 T HN 0.444 nan 8.240 nan 0.000 0.527 154 D N 0.741 121.244 120.400 0.172 0.000 2.362 154 D HA 0.123 4.763 4.640 0.000 0.000 0.242 154 D C 0.430 176.845 176.300 0.192 0.000 1.132 154 D CA -0.507 53.587 54.000 0.156 0.000 0.907 154 D CB 0.726 41.591 40.800 0.109 0.000 1.195 154 D HN 0.731 nan 8.370 nan 0.000 0.429 155 K N 1.210 121.730 120.400 0.200 0.000 2.559 155 K HA 0.074 4.394 4.320 0.000 0.000 0.279 155 K C -0.386 176.318 176.600 0.173 0.000 0.967 155 K CA -0.269 56.166 56.287 0.248 0.000 1.000 155 K CB -0.134 32.550 32.500 0.307 0.000 0.890 155 K HN 0.488 nan 8.250 nan 0.000 0.501 156 C N 0.289 119.680 119.300 0.151 0.000 2.985 156 C HA 0.532 4.992 4.460 0.000 0.000 0.314 156 C C -0.660 174.355 174.990 0.042 0.000 1.215 156 C CA -1.008 58.069 59.018 0.098 0.000 1.414 156 C CB 1.013 28.823 27.740 0.117 0.000 1.842 156 C HN 0.635 nan 8.230 nan 0.000 0.477 157 V N 4.719 124.648 119.914 0.024 0.000 2.432 157 V HA 0.464 4.584 4.120 0.000 0.000 0.275 157 V C 0.399 176.489 176.094 -0.006 0.000 1.043 157 V CA -0.162 62.122 62.300 -0.027 0.000 0.925 157 V CB 1.101 32.912 31.823 -0.020 0.000 0.985 157 V HN 0.923 nan 8.190 nan 0.000 0.466 158 L N 2.483 123.680 121.223 -0.042 0.000 2.342 158 L HA 0.818 5.159 4.340 0.000 0.000 0.271 158 L C -1.100 175.750 176.870 -0.033 0.000 1.008 158 L CA -0.540 54.297 54.840 -0.004 0.000 0.818 158 L CB 2.344 44.417 42.059 0.023 0.000 1.296 158 L HN 0.463 nan 8.230 nan 0.000 0.427 159 D N 4.321 124.725 120.400 0.007 0.000 2.381 159 D HA 0.387 5.027 4.640 0.000 0.000 0.235 159 D C -0.715 175.619 176.300 0.056 0.000 1.068 159 D CA -0.291 53.712 54.000 0.005 0.000 0.832 159 D CB 1.626 42.434 40.800 0.013 0.000 1.101 159 D HN 0.632 nan 8.370 nan 0.000 0.515 160 M N 4.741 124.411 119.600 0.117 0.000 2.435 160 M HA 0.231 4.711 4.480 0.000 0.000 0.344 160 M C 1.541 177.908 176.300 0.110 0.000 1.329 160 M CA -0.353 55.034 55.300 0.145 0.000 1.320 160 M CB 0.876 33.622 32.600 0.243 0.000 1.309 160 M HN 0.183 nan 8.290 nan 0.000 0.451 161 R N 0.148 120.688 120.500 0.066 0.000 2.115 161 R HA -0.108 4.232 4.340 0.000 0.000 0.230 161 R C 2.221 178.549 176.300 0.046 0.000 1.111 161 R CA 1.663 57.793 56.100 0.050 0.000 0.976 161 R CB -0.615 29.706 30.300 0.034 0.000 0.870 161 R HN 0.735 nan 8.270 nan 0.000 0.445 162 S N 1.892 117.616 115.700 0.041 0.000 2.380 162 S HA -0.242 4.228 4.470 0.000 0.000 0.229 162 S C 1.835 176.455 174.600 0.033 0.000 1.050 162 S CA 1.735 59.952 58.200 0.028 0.000 1.100 162 S CB -0.331 62.880 63.200 0.018 0.000 0.984 162 S HN 0.298 nan 8.310 nan 0.000 0.434 163 M N 1.241 120.875 119.600 0.056 0.000 2.453 163 M HA 0.273 4.753 4.480 0.000 0.000 0.239 163 M C 0.097 176.463 176.300 0.110 0.000 1.151 163 M CA 0.190 55.526 55.300 0.062 0.000 0.989 163 M CB -0.066 32.551 32.600 0.027 0.000 1.548 163 M HN 0.170 nan 8.290 nan 0.000 0.479 164 D N 1.735 122.194 120.400 0.098 0.000 2.704 164 D HA -0.259 4.381 4.640 0.000 0.000 0.232 164 D C -1.310 175.072 176.300 0.137 0.000 1.183 164 D CA 0.805 54.858 54.000 0.087 0.000 0.647 164 D CB -0.737 40.096 40.800 0.055 0.000 1.013 164 D HN 0.390 nan 8.370 nan 0.000 0.415 165 F N 0.733 120.673 119.950 -0.016 0.000 2.536 165 F HA 0.486 5.013 4.527 0.000 0.000 0.322 165 F C -0.731 175.053 175.800 -0.027 0.000 1.144 165 F CA -0.866 57.120 58.000 -0.024 0.000 0.924 165 F CB 1.115 40.099 39.000 -0.026 0.000 1.181 165 F HN -0.195 nan 8.300 nan 0.000 0.438 166 K N 4.137 124.095 120.400 -0.736 0.000 2.164 166 K HA 0.616 4.936 4.320 0.000 0.000 0.258 166 K C -0.887 175.156 176.600 -0.928 0.000 0.951 166 K CA -0.918 55.001 56.287 -0.612 0.000 0.844 166 K CB 2.009 34.323 32.500 -0.310 0.000 1.099 166 K HN 0.675 nan 8.250 nan 0.000 0.435 167 S N 1.708 117.044 115.700 -0.606 0.000 2.536 167 S HA 0.399 4.869 4.470 0.000 0.000 0.287 167 S C -0.862 173.533 174.600 -0.342 0.000 1.101 167 S CA -0.995 56.923 58.200 -0.470 0.000 0.950 167 S CB 1.033 64.086 63.200 -0.245 0.000 1.056 167 S HN 0.617 nan 8.310 nan 0.000 0.481 168 N N 1.158 119.569 118.700 -0.481 0.000 2.508 168 N HA 0.712 5.452 4.740 0.000 0.000 0.285 168 N C -0.856 174.222 175.510 -0.719 0.000 1.144 168 N CA -0.531 52.196 53.050 -0.538 0.000 0.978 168 N CB 1.501 39.523 38.487 -0.774 0.000 1.180 168 N HN 0.870 nan 8.380 nan 0.000 0.484 169 S N -0.597 114.926 115.700 -0.295 0.000 2.547 169 S HA 0.814 5.284 4.470 0.000 0.000 0.270 169 S C -1.381 173.378 174.600 0.265 0.000 1.150 169 S CA -1.070 57.097 58.200 -0.056 0.000 0.850 169 S CB 1.489 64.700 63.200 0.018 0.000 1.118 169 S HN 0.659 nan 8.310 nan 0.000 0.461 170 A N 1.008 124.057 122.820 0.382 0.000 2.423 170 A HA 0.914 5.234 4.320 0.000 0.000 0.304 170 A C -1.000 176.908 177.584 0.540 0.000 1.104 170 A CA -0.959 51.351 52.037 0.454 0.000 0.757 170 A CB 1.609 20.919 19.000 0.516 0.000 1.313 170 A HN 1.432 nan 8.150 nan 0.000 0.423 171 V N 0.147 120.380 119.914 0.531 0.000 2.487 171 V HA 0.773 4.893 4.120 0.000 0.000 0.298 171 V C 0.155 176.569 176.094 0.533 0.000 1.028 171 V CA -0.343 62.292 62.300 0.559 0.000 0.860 171 V CB 1.091 33.206 31.823 0.486 0.000 0.991 171 V HN 1.396 nan 8.190 nan 0.000 0.427 172 A N 4.812 127.923 122.820 0.486 0.000 2.356 172 A HA 1.001 5.321 4.320 0.000 0.000 0.310 172 A C -1.188 176.681 177.584 0.475 0.000 1.075 172 A CA -0.579 51.583 52.037 0.208 0.000 0.746 172 A CB 1.351 20.194 19.000 -0.262 0.000 1.221 172 A HN 1.461 nan 8.150 nan 0.000 0.443 173 W N 1.210 122.560 121.300 0.083 0.000 3.074 173 W HA 0.799 5.459 4.660 0.000 0.000 0.332 173 W C -0.775 175.417 176.519 -0.545 0.000 1.253 173 W CA -0.303 56.989 57.345 -0.089 0.000 1.180 173 W CB 0.848 30.341 29.460 0.054 0.000 1.445 173 W HN 1.377 nan 8.180 nan 0.000 0.573 174 S N 0.338 115.714 115.700 -0.541 0.000 2.622 174 S HA 0.242 4.712 4.470 0.000 0.000 0.275 174 S C -1.178 173.293 174.600 -0.215 0.000 1.112 174 S CA -0.276 57.596 58.200 -0.548 0.000 0.837 174 S CB 0.399 62.941 63.200 -1.098 0.000 1.082 174 S HN 1.067 nan 8.310 nan 0.000 0.456 175 N N 1.650 120.321 118.700 -0.049 0.000 2.275 175 N HA 0.293 5.033 4.740 0.000 0.000 0.236 175 N C 0.253 175.775 175.510 0.020 0.000 1.154 175 N CA -0.680 52.394 53.050 0.040 0.000 0.866 175 N CB 0.357 38.896 38.487 0.088 0.000 1.093 175 N HN 0.442 nan 8.380 nan 0.000 0.515 176 K N 0.259 120.643 120.400 -0.027 0.000 2.545 176 K HA 0.144 4.464 4.320 0.000 0.000 0.269 176 K C 0.414 177.068 176.600 0.090 0.000 1.071 176 K CA 0.695 56.993 56.287 0.018 0.000 0.919 176 K CB 0.091 32.594 32.500 0.006 0.000 1.169 176 K HN 0.360 nan 8.250 nan 0.000 0.493 177 S N -1.278 114.485 115.700 0.104 0.000 2.822 177 S HA -0.006 4.464 4.470 0.000 0.000 0.251 177 S C 0.298 174.950 174.600 0.087 0.000 0.946 177 S CA -0.168 58.100 58.200 0.113 0.000 1.377 177 S CB -0.076 63.169 63.200 0.074 0.000 1.230 177 S HN 0.659 nan 8.310 nan 0.000 0.671 178 D N 1.193 121.644 120.400 0.085 0.000 2.346 178 D HA 0.094 4.734 4.640 0.000 0.000 0.206 178 D C 0.473 176.815 176.300 0.070 0.000 1.001 178 D CA -0.404 53.627 54.000 0.052 0.000 0.871 178 D CB -0.463 40.352 40.800 0.026 0.000 0.943 178 D HN 0.486 nan 8.370 nan 0.000 0.518 179 F N 2.176 122.103 119.950 -0.038 0.000 2.533 179 F HA 0.417 4.944 4.527 0.000 0.000 0.378 179 F C -0.227 175.561 175.800 -0.019 0.000 1.070 179 F CA -0.625 57.348 58.000 -0.046 0.000 1.172 179 F CB 0.422 39.390 39.000 -0.053 0.000 1.085 179 F HN 0.065 nan 8.300 nan 0.000 0.552 180 A N 5.019 127.455 122.820 -0.641 0.000 2.479 180 A HA 0.452 4.772 4.320 0.000 0.000 0.296 180 A C 0.336 177.524 177.584 -0.660 0.000 1.121 180 A CA -0.591 51.102 52.037 -0.574 0.000 0.743 180 A CB 0.693 19.543 19.000 -0.249 0.000 1.323 180 A HN 0.925 nan 8.150 nan 0.000 0.415 181 c N 0.243 118.611 118.600 -0.386 0.000 2.432 181 c HA 0.121 4.691 4.570 0.000 0.000 0.282 181 c C 2.999 177.070 174.090 -0.033 0.000 1.388 181 c CA 1.148 57.376 56.329 -0.169 0.000 1.777 181 c CB -1.626 40.886 42.510 0.004 0.000 1.882 181 c HN 0.919 nan 8.230 nan 0.000 0.520 182 A N 2.692 125.453 122.820 -0.099 0.000 1.892 182 A HA -0.214 4.106 4.320 0.000 0.000 0.218 182 A C 1.402 178.858 177.584 -0.213 0.000 1.188 182 A CA 2.355 54.295 52.037 -0.162 0.000 0.631 182 A CB -0.629 18.255 19.000 -0.192 0.000 0.822 182 A HN 0.771 nan 8.150 nan 0.000 0.447 183 N N -1.306 117.271 118.700 -0.205 0.000 2.535 183 N HA 0.535 5.275 4.740 0.000 0.000 0.294 183 N C 0.404 175.798 175.510 -0.193 0.000 1.408 183 N CA 0.533 53.474 53.050 -0.182 0.000 0.927 183 N CB 0.260 38.647 38.487 -0.166 0.000 1.276 183 N HN 0.260 nan 8.380 nan 0.000 0.505 184 A N -0.293 122.407 122.820 -0.199 0.000 1.930 184 A HA 0.176 4.496 4.320 0.000 0.000 0.215 184 A C 0.859 178.187 177.584 -0.426 0.000 1.176 184 A CA 0.727 52.555 52.037 -0.348 0.000 0.632 184 A CB -0.428 18.323 19.000 -0.414 0.000 0.819 184 A HN 0.330 nan 8.150 nan 0.000 0.445 185 F N 0.306 120.196 119.950 -0.101 0.000 2.682 185 F HA 0.104 4.631 4.527 0.000 0.000 0.308 185 F C 1.339 177.051 175.800 -0.147 0.000 1.093 185 F CA -0.035 57.877 58.000 -0.146 0.000 1.244 185 F CB 0.209 39.007 39.000 -0.337 0.000 1.052 185 F HN 0.280 nan 8.300 nan 0.000 0.573 186 N N 0.213 118.920 118.700 0.012 0.000 2.680 186 N HA -0.187 4.553 4.740 0.000 0.000 0.197 186 N C 0.863 176.357 175.510 -0.027 0.000 1.288 186 N CA 0.535 53.568 53.050 -0.028 0.000 0.924 186 N CB -1.001 37.443 38.487 -0.073 0.000 1.025 186 N HN 0.444 nan 8.380 nan 0.000 0.447 187 N N -0.356 118.333 118.700 -0.018 0.000 2.424 187 N HA 0.004 4.744 4.740 0.000 0.000 0.178 187 N C -0.521 174.993 175.510 0.007 0.000 1.060 187 N CA 0.015 53.055 53.050 -0.017 0.000 0.901 187 N CB 0.346 38.813 38.487 -0.034 0.000 0.979 187 N HN 0.080 nan 8.380 nan 0.000 0.451 188 S N 0.319 116.037 115.700 0.031 0.000 2.651 188 S HA 0.422 4.892 4.470 0.000 0.000 0.291 188 S C -0.044 174.556 174.600 0.001 0.000 1.141 188 S CA -0.626 57.593 58.200 0.031 0.000 1.027 188 S CB 2.106 65.348 63.200 0.070 0.000 1.043 188 S HN 0.082 nan 8.310 nan 0.000 0.530 189 I N 3.341 123.912 120.570 0.002 0.000 2.337 189 I HA 0.214 4.384 4.170 0.000 0.000 0.291 189 I C -0.202 175.917 176.117 0.004 0.000 1.046 189 I CA -0.197 61.104 61.300 0.002 0.000 1.324 189 I CB 0.246 38.252 38.000 0.009 0.000 1.409 189 I HN 0.460 nan 8.210 nan 0.000 0.494 190 I N 6.144 126.714 120.570 -0.000 0.000 2.378 190 I HA 0.558 4.728 4.170 0.000 0.000 0.291 190 I C -2.532 173.634 176.117 0.082 0.000 0.992 190 I CA -2.550 58.758 61.300 0.013 0.000 1.154 190 I CB 0.785 38.699 38.000 -0.144 0.000 1.315 190 I HN 0.246 nan 8.210 nan 0.000 0.448 191 P HA 0.009 nan 4.420 nan 0.000 0.261 191 P C 0.911 178.280 177.300 0.115 0.000 1.165 191 P CA 0.349 63.522 63.100 0.122 0.000 0.759 191 P CB 0.546 32.337 31.700 0.153 0.000 0.772 192 E N 1.967 122.220 120.200 0.089 0.000 2.332 192 E HA -0.308 4.042 4.350 0.000 0.000 0.223 192 E C 0.745 177.411 176.600 0.110 0.000 1.095 192 E CA 2.086 58.536 56.400 0.084 0.000 0.897 192 E CB -0.032 29.707 29.700 0.065 0.000 0.763 192 E HN 0.685 nan 8.360 nan 0.000 0.464 193 D N -1.241 119.231 120.400 0.120 0.000 2.563 193 D HA 0.016 4.656 4.640 0.000 0.000 0.237 193 D C -0.445 175.937 176.300 0.137 0.000 1.282 193 D CA -0.107 53.968 54.000 0.125 0.000 0.816 193 D CB 0.180 41.036 40.800 0.094 0.000 1.066 193 D HN -0.186 nan 8.370 nan 0.000 0.501 194 T N 1.769 116.404 114.554 0.135 0.000 2.905 194 T HA -0.043 4.307 4.350 0.000 0.000 0.299 194 T C -0.138 174.478 174.700 -0.139 0.000 1.024 194 T CA -0.009 62.078 62.100 -0.022 0.000 1.151 194 T CB 0.136 68.938 68.868 -0.110 0.000 0.987 194 T HN 0.111 nan 8.240 nan 0.000 0.535 195 F N 4.465 124.207 119.950 -0.346 0.000 2.472 195 F HA 0.427 4.954 4.527 0.000 0.000 0.364 195 F C -0.806 174.669 175.800 -0.542 0.000 1.090 195 F CA -1.668 56.167 58.000 -0.276 0.000 1.188 195 F CB -0.173 38.739 39.000 -0.148 0.000 1.105 195 F HN 0.416 nan 8.300 nan 0.000 0.536 196 F N 7.278 126.866 119.950 -0.603 0.000 2.359 196 F HA 0.413 4.940 4.527 0.000 0.000 0.369 196 F C -1.630 173.773 175.800 -0.662 0.000 1.084 196 F CA -2.070 55.604 58.000 -0.542 0.000 1.096 196 F CB -0.062 38.787 39.000 -0.253 0.000 1.335 196 F HN 0.444 nan 8.300 nan 0.000 0.457 197 P HA -0.159 nan 4.420 nan 0.000 0.278 197 P C 0.535 177.779 177.300 -0.093 0.000 1.259 197 P CA 0.527 63.467 63.100 -0.268 0.000 0.843 197 P CB 0.368 32.011 31.700 -0.093 0.000 0.821 198 S N 0.000 115.687 115.700 -0.022 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.204 58.200 0.007 0.000 1.107 198 S CB 0.000 63.210 63.200 0.016 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517