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 2wjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLDVRGGYR SGSHAYETRL KVSEGWQNGW WASMESNTWN TIXXXXXXXX DATA SEQUENCE XXNDVQVEVN YAIKLDDQWT VRPGMLTHFS SNGTRYGPYV KLSWDATKDL DATA SEQUENCE NFGIRYRYDW KAYRQQDLSG DMSRDNVHRW DGYVTYHINS DFTFAWQTTL DATA SEQUENCE YSKQNDYRYA NHKKWATENA FVLQYHMTPD ITPYIEYDYL DRQGVYNGRD DATA SEQUENCE NLSENSYRIG VSFKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.512 177.584 -0.120 0.000 1.274 1 A CA 0.000 51.944 52.037 -0.154 0.000 0.836 1 A CB 0.000 18.921 19.000 -0.132 0.000 0.831 2 T N 0.982 115.453 114.554 -0.138 0.000 2.861 2 T HA 0.600 4.952 4.350 0.002 0.000 0.287 2 T C -1.125 173.439 174.700 -0.226 0.000 1.003 2 T CA -0.316 61.691 62.100 -0.155 0.000 0.977 2 T CB 1.308 70.125 68.868 -0.086 0.000 0.996 2 T HN 0.983 nan 8.240 nan 0.000 0.448 3 L N 3.045 124.012 121.223 -0.428 0.000 2.307 3 L HA 0.621 4.962 4.340 0.002 0.000 0.284 3 L C -0.756 175.823 176.870 -0.485 0.000 1.023 3 L CA -0.245 54.293 54.840 -0.503 0.000 0.810 3 L CB 1.267 42.893 42.059 -0.721 0.000 1.231 3 L HN 0.545 nan 8.230 nan 0.000 0.423 4 D N 3.923 124.211 120.400 -0.186 0.000 2.502 4 D HA 0.442 5.083 4.640 0.002 0.000 0.249 4 D C -1.571 174.764 176.300 0.058 0.000 1.092 4 D CA -0.194 53.804 54.000 -0.004 0.000 0.839 4 D CB 2.198 43.044 40.800 0.077 0.000 1.264 4 D HN 0.322 nan 8.370 nan 0.000 0.511 5 V N 4.645 124.637 119.914 0.130 0.000 2.487 5 V HA 0.551 4.672 4.120 0.002 0.000 0.298 5 V C 0.066 176.225 176.094 0.109 0.000 1.028 5 V CA -0.746 61.630 62.300 0.126 0.000 0.860 5 V CB 1.928 33.846 31.823 0.158 0.000 0.991 5 V HN 0.479 nan 8.190 nan 0.000 0.427 6 R N 2.397 122.961 120.500 0.106 0.000 2.604 6 R HA 0.731 5.073 4.340 0.002 0.000 0.281 6 R C -0.503 175.850 176.300 0.089 0.000 1.020 6 R CA -0.416 55.740 56.100 0.093 0.000 0.899 6 R CB 2.341 32.756 30.300 0.192 0.000 1.205 6 R HN 0.910 nan 8.270 nan 0.000 0.450 7 G N 0.660 109.503 108.800 0.073 0.000 2.495 7 G HA2 0.686 4.647 3.960 0.002 0.000 0.318 7 G HA3 0.686 4.647 3.960 0.002 0.000 0.318 7 G C -1.154 173.830 174.900 0.139 0.000 1.257 7 G CA -0.717 44.442 45.100 0.099 0.000 0.962 7 G HN 0.711 nan 8.290 nan 0.000 0.483 8 G N -0.946 107.962 108.800 0.179 0.000 2.690 8 G HA2 0.562 4.523 3.960 0.002 0.000 0.291 8 G HA3 0.562 4.523 3.960 0.002 0.000 0.291 8 G C -2.281 172.774 174.900 0.259 0.000 1.403 8 G CA -0.699 44.521 45.100 0.201 0.000 0.864 8 G HN 0.695 nan 8.290 nan 0.000 0.480 9 Y N 0.711 121.060 120.300 0.082 0.000 2.391 9 Y HA 0.687 5.238 4.550 0.002 0.000 0.341 9 Y C -0.042 175.810 175.900 -0.079 0.000 0.965 9 Y CA -1.128 56.925 58.100 -0.078 0.000 1.067 9 Y CB 1.692 40.103 38.460 -0.081 0.000 1.199 9 Y HN 0.439 nan 8.280 nan 0.000 0.450 10 R N 3.375 123.321 120.500 -0.923 0.000 2.295 10 R HA 0.252 4.594 4.340 0.002 0.000 0.324 10 R C 0.812 176.514 176.300 -0.996 0.000 0.968 10 R CA 0.155 55.833 56.100 -0.704 0.000 0.837 10 R CB 1.614 31.606 30.300 -0.515 0.000 1.133 10 R HN 0.925 nan 8.270 nan 0.000 0.450 11 S N 1.715 117.118 115.700 -0.495 0.000 2.406 11 S HA -0.076 4.396 4.470 0.002 0.000 0.228 11 S C 1.759 176.133 174.600 -0.376 0.000 1.020 11 S CA 0.971 58.970 58.200 -0.335 0.000 0.965 11 S CB 0.057 63.293 63.200 0.061 0.000 0.798 11 S HN 0.730 nan 8.310 nan 0.000 0.488 12 G N 1.141 109.816 108.800 -0.208 0.000 2.395 12 G HA2 -0.008 3.953 3.960 0.002 0.000 0.214 12 G HA3 -0.008 3.953 3.960 0.002 0.000 0.214 12 G C 1.482 176.394 174.900 0.020 0.000 1.177 12 G CA 0.699 45.766 45.100 -0.054 0.000 0.794 12 G HN 0.595 nan 8.290 nan 0.000 0.532 13 S N 0.302 115.979 115.700 -0.037 0.000 2.562 13 S HA 0.091 4.563 4.470 0.002 0.000 0.221 13 S C 0.528 175.115 174.600 -0.022 0.000 0.975 13 S CA -0.201 58.057 58.200 0.096 0.000 0.918 13 S CB -0.281 63.046 63.200 0.212 0.000 0.772 13 S HN 0.587 nan 8.310 nan 0.000 0.531 14 H N 0.318 119.085 119.070 -0.505 0.000 2.677 14 H HA -0.182 4.375 4.556 0.002 0.000 0.321 14 H C 0.070 175.127 175.328 -0.451 0.000 1.171 14 H CA 0.537 56.266 56.048 -0.532 0.000 1.139 14 H CB -1.652 27.703 29.762 -0.677 0.000 1.515 14 H HN 0.484 nan 8.280 nan 0.000 0.423 15 A N 1.216 123.607 122.820 -0.716 0.000 2.371 15 A HA 0.597 4.918 4.320 0.002 0.000 0.311 15 A C -0.818 176.316 177.584 -0.751 0.000 1.068 15 A CA -0.679 50.896 52.037 -0.771 0.000 0.744 15 A CB 1.221 19.351 19.000 -1.451 0.000 1.239 15 A HN 0.222 nan 8.150 nan 0.000 0.435 16 Y N 1.227 121.368 120.300 -0.264 0.000 2.299 16 Y HA 0.451 5.002 4.550 0.002 0.000 0.326 16 Y C 0.907 176.683 175.900 -0.207 0.000 1.164 16 Y CA 0.061 58.100 58.100 -0.103 0.000 1.234 16 Y CB 1.242 39.714 38.460 0.020 0.000 1.219 16 Y HN 0.755 nan 8.280 nan 0.000 0.497 17 E N -0.121 120.126 120.200 0.079 0.000 2.343 17 E HA 0.699 5.051 4.350 0.002 0.000 0.270 17 E C -1.318 175.362 176.600 0.135 0.000 0.895 17 E CA -1.214 55.245 56.400 0.098 0.000 0.767 17 E CB 2.201 31.967 29.700 0.110 0.000 1.248 17 E HN 0.496 nan 8.360 nan 0.000 0.440 18 T N -0.519 114.114 114.554 0.132 0.000 2.893 18 T HA 0.606 4.957 4.350 0.002 0.000 0.291 18 T C -0.575 174.196 174.700 0.118 0.000 1.028 18 T CA -1.048 61.119 62.100 0.113 0.000 0.995 18 T CB 1.958 70.877 68.868 0.086 0.000 1.051 18 T HN 0.578 nan 8.240 nan 0.000 0.470 19 R N 1.693 122.260 120.500 0.113 0.000 2.628 19 R HA 0.673 5.015 4.340 0.002 0.000 0.288 19 R C -1.843 174.514 176.300 0.094 0.000 0.980 19 R CA -0.928 55.237 56.100 0.109 0.000 0.891 19 R CB 1.160 31.534 30.300 0.125 0.000 1.188 19 R HN 0.547 nan 8.270 nan 0.000 0.450 20 L N 3.811 125.079 121.223 0.076 0.000 2.349 20 L HA 0.528 4.869 4.340 0.002 0.000 0.278 20 L C -0.579 176.317 176.870 0.042 0.000 0.996 20 L CA -0.242 54.631 54.840 0.056 0.000 0.825 20 L CB 1.657 43.745 42.059 0.047 0.000 1.243 20 L HN 0.526 nan 8.230 nan 0.000 0.412 21 K N 2.492 122.908 120.400 0.025 0.000 2.443 21 K HA 0.780 5.101 4.320 0.002 0.000 0.252 21 K C -1.893 174.686 176.600 -0.036 0.000 0.933 21 K CA -0.608 55.687 56.287 0.014 0.000 0.792 21 K CB 2.671 35.200 32.500 0.048 0.000 1.185 21 K HN 0.368 nan 8.250 nan 0.000 0.425 22 V N 2.992 122.874 119.914 -0.053 0.000 2.540 22 V HA 0.638 4.759 4.120 0.002 0.000 0.302 22 V C -1.413 174.599 176.094 -0.136 0.000 1.035 22 V CA -0.128 62.115 62.300 -0.095 0.000 0.873 22 V CB 1.946 33.721 31.823 -0.080 0.000 0.992 22 V HN 0.884 nan 8.190 nan 0.000 0.428 23 S N 4.573 120.169 115.700 -0.174 0.000 2.549 23 S HA 0.790 5.261 4.470 0.002 0.000 0.280 23 S C -1.283 173.118 174.600 -0.332 0.000 1.109 23 S CA -0.619 57.398 58.200 -0.306 0.000 0.905 23 S CB 1.975 65.089 63.200 -0.144 0.000 1.081 23 S HN 0.907 nan 8.310 nan 0.000 0.477 24 E N 0.302 120.174 120.200 -0.548 0.000 2.366 24 E HA 0.682 5.033 4.350 0.002 0.000 0.278 24 E C -0.721 175.360 176.600 -0.865 0.000 0.923 24 E CA -0.480 55.518 56.400 -0.671 0.000 0.761 24 E CB 1.697 30.931 29.700 -0.776 0.000 1.231 24 E HN 0.757 nan 8.360 nan 0.000 0.443 25 G N 1.759 110.155 108.800 -0.674 0.000 2.481 25 G HA2 0.612 4.573 3.960 0.002 0.000 0.315 25 G HA3 0.612 4.573 3.960 0.002 0.000 0.315 25 G C -1.298 173.234 174.900 -0.613 0.000 1.231 25 G CA -0.607 44.306 45.100 -0.310 0.000 0.968 25 G HN 0.252 nan 8.290 nan 0.000 0.482 26 W N -0.693 120.728 121.300 0.202 0.000 2.799 26 W HA 0.453 5.115 4.660 0.002 0.000 0.349 26 W C 1.063 177.672 176.519 0.149 0.000 1.100 26 W CA -0.235 57.204 57.345 0.157 0.000 1.174 26 W CB 1.570 31.132 29.460 0.169 0.000 1.427 26 W HN 0.740 nan 8.180 nan 0.000 0.547 27 Q N 0.886 120.878 119.800 0.319 0.000 2.181 27 Q HA -0.270 4.072 4.340 0.002 0.000 0.205 27 Q C 1.340 177.471 176.000 0.217 0.000 0.980 27 Q CA 2.329 58.258 55.803 0.209 0.000 0.862 27 Q CB -1.039 27.794 28.738 0.157 0.000 0.905 27 Q HN 0.524 nan 8.270 nan 0.000 0.429 28 N N -0.919 117.947 118.700 0.276 0.000 2.609 28 N HA 0.212 4.954 4.740 0.002 0.000 0.190 28 N C 1.306 176.960 175.510 0.241 0.000 1.157 28 N CA 1.554 54.749 53.050 0.242 0.000 0.918 28 N CB 0.059 38.696 38.487 0.249 0.000 0.978 28 N HN 0.934 nan 8.380 nan 0.000 0.448 29 G N -1.976 106.997 108.800 0.287 0.000 2.201 29 G HA2 -0.229 3.732 3.960 0.002 0.000 0.212 29 G HA3 -0.229 3.732 3.960 0.002 0.000 0.212 29 G C -0.357 174.705 174.900 0.271 0.000 0.994 29 G CA -0.229 44.997 45.100 0.211 0.000 0.644 29 G HN 0.296 nan 8.290 nan 0.000 0.508 30 W N -0.382 121.150 121.300 0.386 0.000 2.126 30 W HA 0.599 5.260 4.660 0.002 0.000 0.346 30 W C 0.525 177.461 176.519 0.695 0.000 1.279 30 W CA 0.315 57.943 57.345 0.470 0.000 1.259 30 W CB 0.513 30.143 29.460 0.284 0.000 1.133 30 W HN 0.262 nan 8.180 nan 0.000 0.592 31 W N 1.937 123.657 121.300 0.700 0.000 3.372 31 W HA 0.637 5.298 4.660 0.002 0.000 0.315 31 W C -1.526 175.297 176.519 0.506 0.000 1.223 31 W CA -1.009 56.630 57.345 0.491 0.000 1.202 31 W CB 1.088 30.687 29.460 0.232 0.000 1.367 31 W HN 0.510 nan 8.180 nan 0.000 0.531 32 A N 3.308 125.922 122.820 -0.344 0.000 2.549 32 A HA 0.806 5.128 4.320 0.002 0.000 0.297 32 A C -1.536 175.533 177.584 -0.859 0.000 1.061 32 A CA -0.526 51.296 52.037 -0.359 0.000 0.690 32 A CB 2.002 21.054 19.000 0.087 0.000 1.287 32 A HN 0.649 nan 8.150 nan 0.000 0.402 33 S N 0.714 116.060 115.700 -0.590 0.000 2.564 33 S HA 0.826 5.297 4.470 0.002 0.000 0.274 33 S C -1.087 173.436 174.600 -0.128 0.000 1.124 33 S CA -0.445 57.502 58.200 -0.421 0.000 0.869 33 S CB 1.301 64.249 63.200 -0.420 0.000 1.105 33 S HN 1.022 nan 8.310 nan 0.000 0.472 34 M N 3.307 122.864 119.600 -0.072 0.000 2.446 34 M HA 0.569 5.051 4.480 0.002 0.000 0.294 34 M C -1.768 174.539 176.300 0.013 0.000 1.158 34 M CA -0.247 55.052 55.300 -0.002 0.000 0.899 34 M CB 1.851 34.454 32.600 0.005 0.000 1.687 34 M HN 0.856 nan 8.290 nan 0.000 0.455 35 E N 1.590 121.813 120.200 0.040 0.000 2.413 35 E HA 0.617 4.968 4.350 0.002 0.000 0.277 35 E C -1.854 174.776 176.600 0.050 0.000 0.958 35 E CA -1.030 55.397 56.400 0.046 0.000 0.779 35 E CB 2.185 31.923 29.700 0.063 0.000 1.278 35 E HN 0.468 nan 8.360 nan 0.000 0.456 36 S N 1.110 116.841 115.700 0.051 0.000 2.532 36 S HA 0.461 4.933 4.470 0.002 0.000 0.299 36 S C -1.280 173.362 174.600 0.069 0.000 1.105 36 S CA -0.744 57.487 58.200 0.051 0.000 1.018 36 S CB 0.683 63.909 63.200 0.043 0.000 1.021 36 S HN 0.505 nan 8.310 nan 0.000 0.483 37 N N 2.404 121.151 118.700 0.078 0.000 2.284 37 N HA 0.483 5.224 4.740 0.002 0.000 0.300 37 N C -1.206 174.383 175.510 0.131 0.000 1.047 37 N CA -0.421 52.698 53.050 0.115 0.000 0.821 37 N CB 2.211 40.780 38.487 0.137 0.000 1.337 37 N HN 0.536 nan 8.380 nan 0.000 0.482 38 T N 0.729 115.380 114.554 0.161 0.000 2.908 38 T HA 0.451 4.802 4.350 0.002 0.000 0.290 38 T C -1.096 173.776 174.700 0.287 0.000 1.034 38 T CA -0.637 61.575 62.100 0.187 0.000 1.010 38 T CB 1.920 70.868 68.868 0.133 0.000 1.068 38 T HN 0.396 nan 8.240 nan 0.000 0.481 39 W N 2.779 124.127 121.300 0.079 0.000 2.968 39 W HA 0.504 5.166 4.660 0.002 0.000 0.337 39 W C -2.066 174.515 176.519 0.104 0.000 1.060 39 W CA -0.749 56.650 57.345 0.090 0.000 1.240 39 W CB 1.030 30.530 29.460 0.067 0.000 1.370 39 W HN 0.692 nan 8.180 nan 0.000 0.459 40 N N 3.035 121.745 118.700 0.017 0.000 2.504 40 N HA 0.259 5.001 4.740 0.002 0.000 0.280 40 N C -0.791 174.715 175.510 -0.007 0.000 1.052 40 N CA -0.264 52.848 53.050 0.104 0.000 0.887 40 N CB 2.195 40.772 38.487 0.149 0.000 1.323 40 N HN 0.025 nan 8.380 nan 0.000 0.509 41 T N 2.576 117.191 114.554 0.102 0.000 2.869 41 T HA 0.308 4.659 4.350 0.002 0.000 0.295 41 T C 0.896 175.704 174.700 0.180 0.000 0.987 41 T CA -0.453 61.723 62.100 0.128 0.000 1.109 41 T CB 0.204 69.241 68.868 0.281 0.000 0.932 41 T HN 0.384 nan 8.240 nan 0.000 0.518 54 D N -1.053 119.346 120.400 -0.002 0.000 2.559 54 D HA 0.760 5.402 4.640 0.002 0.000 0.250 54 D C -1.212 175.046 176.300 -0.069 0.000 1.135 54 D CA -0.696 53.244 54.000 -0.100 0.000 0.955 54 D CB 1.756 42.424 40.800 -0.219 0.000 1.442 54 D HN 0.724 nan 8.370 nan 0.000 0.471 55 V N 0.081 119.936 119.914 -0.099 0.000 2.709 55 V HA 0.517 4.638 4.120 0.002 0.000 0.308 55 V C -0.770 175.295 176.094 -0.048 0.000 1.062 55 V CA -0.691 61.626 62.300 0.028 0.000 0.901 55 V CB 1.609 33.525 31.823 0.155 0.000 1.003 55 V HN 0.582 nan 8.190 nan 0.000 0.425 56 Q N 2.659 122.459 119.800 0.000 0.000 2.372 56 Q HA 0.812 5.153 4.340 0.002 0.000 0.273 56 Q C -1.693 174.335 176.000 0.047 0.000 1.078 56 Q CA -0.825 54.963 55.803 -0.025 0.000 0.806 56 Q CB 3.248 32.013 28.738 0.045 0.000 1.332 56 Q HN 0.487 nan 8.270 nan 0.000 0.435 57 V N 1.071 121.005 119.914 0.034 0.000 2.709 57 V HA 0.487 4.608 4.120 0.002 0.000 0.308 57 V C -0.815 175.340 176.094 0.102 0.000 1.062 57 V CA -0.634 61.714 62.300 0.080 0.000 0.901 57 V CB 2.121 34.020 31.823 0.127 0.000 1.003 57 V HN 0.783 nan 8.190 nan 0.000 0.425 58 E N 2.570 122.848 120.200 0.131 0.000 2.292 58 E HA 0.779 5.131 4.350 0.002 0.000 0.272 58 E C -2.082 174.671 176.600 0.256 0.000 0.881 58 E CA -0.419 56.128 56.400 0.245 0.000 0.754 58 E CB 2.559 32.487 29.700 0.379 0.000 1.201 58 E HN 0.454 nan 8.360 nan 0.000 0.425 59 V N 3.461 123.574 119.914 0.332 0.000 2.925 59 V HA 0.561 4.683 4.120 0.002 0.000 0.311 59 V C -0.749 175.607 176.094 0.436 0.000 1.104 59 V CA -0.863 61.688 62.300 0.418 0.000 0.954 59 V CB 2.034 34.084 31.823 0.379 0.000 1.022 59 V HN 0.873 nan 8.190 nan 0.000 0.427 60 N N 1.565 120.590 118.700 0.541 0.000 2.825 60 N HA 0.661 5.402 4.740 0.002 0.000 0.253 60 N C -1.380 174.224 175.510 0.157 0.000 1.426 60 N CA -0.915 52.285 53.050 0.249 0.000 0.851 60 N CB 1.825 40.430 38.487 0.198 0.000 1.470 60 N HN 0.716 nan 8.380 nan 0.000 0.517 61 Y N -2.409 117.722 120.300 -0.281 0.000 2.524 61 Y HA 0.891 5.442 4.550 0.002 0.000 0.347 61 Y C -1.301 174.445 175.900 -0.256 0.000 1.005 61 Y CA -1.672 56.140 58.100 -0.480 0.000 1.025 61 Y CB 1.432 39.112 38.460 -1.299 0.000 1.275 61 Y HN 0.797 nan 8.280 nan 0.000 0.460 62 A N 4.876 127.674 122.820 -0.037 0.000 2.269 62 A HA 0.631 4.952 4.320 0.002 0.000 0.302 62 A C -0.763 176.838 177.584 0.028 0.000 1.266 62 A CA -0.614 51.404 52.037 -0.032 0.000 0.894 62 A CB -0.404 18.607 19.000 0.019 0.000 1.147 62 A HN 0.754 nan 8.150 nan 0.000 0.537 63 I N 3.391 123.951 120.570 -0.016 0.000 2.306 63 I HA 0.162 4.333 4.170 0.002 0.000 0.288 63 I C 0.223 176.370 176.117 0.050 0.000 1.036 63 I CA -0.234 61.090 61.300 0.041 0.000 1.221 63 I CB 1.246 39.256 38.000 0.017 0.000 1.385 63 I HN 0.563 nan 8.210 nan 0.000 0.472 64 K N 6.755 127.195 120.400 0.067 0.000 2.338 64 K HA 0.240 4.561 4.320 0.002 0.000 0.290 64 K C 0.762 177.416 176.600 0.091 0.000 1.069 64 K CA -0.139 56.199 56.287 0.084 0.000 0.941 64 K CB 1.132 33.679 32.500 0.079 0.000 1.023 64 K HN 0.648 nan 8.250 nan 0.000 0.477 65 L N 1.686 122.981 121.223 0.120 0.000 2.162 65 L HA -0.101 4.240 4.340 0.002 0.000 0.205 65 L C 0.844 177.782 176.870 0.114 0.000 1.086 65 L CA 0.916 55.817 54.840 0.101 0.000 0.778 65 L CB -0.249 41.868 42.059 0.097 0.000 0.928 65 L HN 0.735 nan 8.230 nan 0.000 0.446 66 D N -3.087 117.419 120.400 0.177 0.000 3.103 66 D HA 0.079 4.721 4.640 0.002 0.000 0.337 66 D C 0.478 176.882 176.300 0.173 0.000 1.356 66 D CA 0.236 54.336 54.000 0.166 0.000 0.951 66 D CB 0.262 41.174 40.800 0.187 0.000 1.438 66 D HN -0.156 nan 8.370 nan 0.000 0.562 67 D N -0.938 119.557 120.400 0.157 0.000 2.218 67 D HA -0.118 4.524 4.640 0.002 0.000 0.204 67 D C 1.619 177.992 176.300 0.122 0.000 0.976 67 D CA 1.867 55.940 54.000 0.122 0.000 0.853 67 D CB -0.413 40.449 40.800 0.104 0.000 0.939 67 D HN 0.438 nan 8.370 nan 0.000 0.481 68 Q N -2.645 117.267 119.800 0.187 0.000 2.316 68 Q HA 0.198 4.539 4.340 0.002 0.000 0.235 68 Q C -0.352 175.669 176.000 0.035 0.000 0.863 68 Q CA -0.342 55.522 55.803 0.102 0.000 0.939 68 Q CB 1.118 29.956 28.738 0.167 0.000 1.108 68 Q HN 0.697 nan 8.270 nan 0.000 0.522 69 W N 0.897 122.314 121.300 0.195 0.000 2.529 69 W HA 0.445 5.106 4.660 0.002 0.000 0.321 69 W C -0.513 176.055 176.519 0.081 0.000 1.047 69 W CA -0.304 57.133 57.345 0.153 0.000 1.216 69 W CB 1.897 31.400 29.460 0.072 0.000 1.357 69 W HN -0.323 nan 8.180 nan 0.000 0.489 70 T N 2.270 116.992 114.554 0.281 0.000 2.916 70 T HA 0.529 4.880 4.350 0.002 0.000 0.298 70 T C -1.103 173.671 174.700 0.123 0.000 1.031 70 T CA -0.687 61.502 62.100 0.147 0.000 0.993 70 T CB 1.571 70.476 68.868 0.061 0.000 1.045 70 T HN 0.057 nan 8.240 nan 0.000 0.454 71 V N 3.458 123.408 119.914 0.061 0.000 2.459 71 V HA 0.565 4.687 4.120 0.002 0.000 0.295 71 V C -0.039 175.999 176.094 -0.093 0.000 1.029 71 V CA -0.909 61.398 62.300 0.011 0.000 0.874 71 V CB 1.662 33.487 31.823 0.003 0.000 0.985 71 V HN 0.720 nan 8.190 nan 0.000 0.438 72 R N 4.717 125.156 120.500 -0.102 0.000 2.352 72 R HA 0.387 4.728 4.340 0.002 0.000 0.304 72 R C -2.824 173.354 176.300 -0.202 0.000 1.104 72 R CA -1.694 54.289 56.100 -0.194 0.000 0.991 72 R CB 1.906 32.152 30.300 -0.090 0.000 1.140 72 R HN 0.456 nan 8.270 nan 0.000 0.540 73 P HA 0.219 nan 4.420 nan 0.000 0.271 73 P C -0.157 176.832 177.300 -0.519 0.000 1.216 73 P CA -0.123 62.733 63.100 -0.406 0.000 0.776 73 P CB 1.453 32.893 31.700 -0.435 0.000 0.881 74 G N 0.917 109.263 108.800 -0.756 0.000 2.606 74 G HA2 0.668 4.629 3.960 0.002 0.000 0.300 74 G HA3 0.668 4.629 3.960 0.002 0.000 0.300 74 G C -2.024 172.354 174.900 -0.870 0.000 1.360 74 G CA -0.656 43.907 45.100 -0.895 0.000 0.783 74 G HN 0.553 nan 8.290 nan 0.000 0.484 75 M N 0.494 119.848 119.600 -0.409 0.000 2.371 75 M HA 0.658 5.139 4.480 0.002 0.000 0.287 75 M C -2.014 174.386 176.300 0.168 0.000 1.149 75 M CA -0.800 54.451 55.300 -0.083 0.000 0.929 75 M CB 2.409 35.034 32.600 0.042 0.000 1.683 75 M HN 0.571 nan 8.290 nan 0.000 0.470 76 L N 4.113 125.484 121.223 0.247 0.000 2.298 76 L HA 0.666 5.007 4.340 0.002 0.000 0.284 76 L C -1.259 175.657 176.870 0.076 0.000 1.013 76 L CA -0.071 54.892 54.840 0.205 0.000 0.824 76 L CB 1.632 43.825 42.059 0.224 0.000 1.221 76 L HN 0.737 nan 8.230 nan 0.000 0.418 77 T N 3.403 117.937 114.554 -0.033 0.000 2.794 77 T HA 0.381 4.732 4.350 0.002 0.000 0.280 77 T C -0.999 173.388 174.700 -0.521 0.000 0.987 77 T CA -0.276 61.635 62.100 -0.315 0.000 0.993 77 T CB 0.695 69.366 68.868 -0.329 0.000 0.939 77 T HN 0.484 nan 8.240 nan 0.000 0.449 78 H N 3.037 121.644 119.070 -0.773 0.000 2.689 78 H HA 0.473 5.031 4.556 0.002 0.000 0.346 78 H C -1.840 173.056 175.328 -0.721 0.000 1.037 78 H CA -0.917 54.768 56.048 -0.606 0.000 1.234 78 H CB 0.705 30.289 29.762 -0.298 0.000 1.572 78 H HN 0.464 nan 8.280 nan 0.000 0.524 79 F N 2.862 122.571 119.950 -0.402 0.000 2.482 79 F HA 0.449 4.978 4.527 0.002 0.000 0.331 79 F C 0.319 175.898 175.800 -0.368 0.000 1.115 79 F CA -0.516 57.319 58.000 -0.275 0.000 0.955 79 F CB 2.064 40.950 39.000 -0.189 0.000 1.136 79 F HN 0.523 nan 8.300 nan 0.000 0.452 80 S N -0.221 115.455 115.700 -0.039 0.000 2.688 80 S HA 0.351 4.822 4.470 0.002 0.000 0.275 80 S C 0.599 175.151 174.600 -0.080 0.000 1.175 80 S CA -0.161 58.002 58.200 -0.062 0.000 0.818 80 S CB 1.212 64.416 63.200 0.007 0.000 1.157 80 S HN 0.519 nan 8.310 nan 0.000 0.482 81 S N 0.777 116.422 115.700 -0.091 0.000 2.402 81 S HA -0.167 4.305 4.470 0.002 0.000 0.233 81 S C 1.310 175.791 174.600 -0.198 0.000 1.030 81 S CA 1.849 59.980 58.200 -0.115 0.000 1.003 81 S CB -1.012 62.133 63.200 -0.092 0.000 0.813 81 S HN 0.640 nan 8.310 nan 0.000 0.477 82 N N 0.904 119.438 118.700 -0.276 0.000 2.396 82 N HA 0.200 4.941 4.740 0.002 0.000 0.180 82 N C 1.022 175.928 175.510 -1.006 0.000 1.028 82 N CA 0.999 53.725 53.050 -0.540 0.000 0.893 82 N CB 0.201 38.401 38.487 -0.479 0.000 0.967 82 N HN 0.610 nan 8.380 nan 0.000 0.440 83 G N -1.140 107.262 108.800 -0.663 0.000 2.302 83 G HA2 -0.028 3.934 3.960 0.002 0.000 0.264 83 G HA3 -0.028 3.934 3.960 0.002 0.000 0.264 83 G C -1.451 173.419 174.900 -0.051 0.000 1.335 83 G CA -0.648 44.176 45.100 -0.461 0.000 0.982 83 G HN 0.037 nan 8.290 nan 0.000 0.473 84 T N 0.539 115.186 114.554 0.154 0.000 2.867 84 T HA 0.707 5.058 4.350 0.002 0.000 0.282 84 T C 0.110 174.830 174.700 0.033 0.000 1.000 84 T CA -0.314 61.828 62.100 0.070 0.000 1.042 84 T CB 1.811 70.711 68.868 0.053 0.000 0.973 84 T HN 0.671 nan 8.240 nan 0.000 0.465 85 R N 1.667 122.065 120.500 -0.169 0.000 2.561 85 R HA 0.491 4.833 4.340 0.002 0.000 0.297 85 R C -1.674 174.449 176.300 -0.294 0.000 0.969 85 R CA -0.684 55.318 56.100 -0.163 0.000 0.879 85 R CB 1.153 31.364 30.300 -0.148 0.000 1.178 85 R HN 0.645 nan 8.270 nan 0.000 0.445 86 Y N 0.480 120.827 120.300 0.078 0.000 2.409 86 Y HA 0.517 5.069 4.550 0.002 0.000 0.339 86 Y C 0.857 176.788 175.900 0.051 0.000 1.033 86 Y CA -0.756 57.399 58.100 0.092 0.000 1.094 86 Y CB 2.553 41.125 38.460 0.187 0.000 1.210 86 Y HN 0.768 nan 8.280 nan 0.000 0.456 87 G N 4.090 113.005 108.800 0.192 0.000 4.138 87 G HA2 0.315 4.277 3.960 0.002 0.000 0.335 87 G HA3 0.315 4.277 3.960 0.002 0.000 0.335 87 G C -3.163 171.845 174.900 0.181 0.000 1.517 87 G CA -1.542 43.636 45.100 0.130 0.000 0.960 87 G HN 0.236 nan 8.290 nan 0.000 0.493 88 P HA 0.195 nan 4.420 nan 0.000 0.268 88 P C -1.027 176.335 177.300 0.104 0.000 1.205 88 P CA 0.213 63.348 63.100 0.059 0.000 0.771 88 P CB 0.643 32.384 31.700 0.068 0.000 0.858 89 Y N -0.501 119.796 120.300 -0.003 0.000 2.670 89 Y HA 0.710 5.261 4.550 0.002 0.000 0.334 89 Y C -1.772 174.111 175.900 -0.028 0.000 1.185 89 Y CA -1.447 56.624 58.100 -0.049 0.000 1.053 89 Y CB 0.844 39.254 38.460 -0.083 0.000 1.298 89 Y HN 0.098 nan 8.280 nan 0.000 0.459 90 V N 2.053 122.140 119.914 0.287 0.000 2.577 90 V HA 0.462 4.583 4.120 0.002 0.000 0.303 90 V C -0.841 175.382 176.094 0.214 0.000 1.042 90 V CA -0.958 61.456 62.300 0.189 0.000 0.872 90 V CB 1.617 33.494 31.823 0.089 0.000 0.998 90 V HN 0.765 nan 8.190 nan 0.000 0.423 91 K N 3.799 124.312 120.400 0.188 0.000 2.244 91 K HA 0.728 5.050 4.320 0.002 0.000 0.260 91 K C -1.554 175.092 176.600 0.076 0.000 0.951 91 K CA -0.758 55.584 56.287 0.091 0.000 0.826 91 K CB 1.882 34.372 32.500 -0.017 0.000 1.108 91 K HN 0.534 nan 8.250 nan 0.000 0.433 92 L N 2.666 123.961 121.223 0.120 0.000 2.296 92 L HA 0.463 4.804 4.340 0.002 0.000 0.286 92 L C -1.282 175.694 176.870 0.178 0.000 1.023 92 L CA 0.242 55.187 54.840 0.174 0.000 0.812 92 L CB 1.805 44.006 42.059 0.237 0.000 1.223 92 L HN 0.576 nan 8.230 nan 0.000 0.421 93 S N 3.917 119.716 115.700 0.164 0.000 2.526 93 S HA 0.562 5.034 4.470 0.002 0.000 0.293 93 S C -1.916 172.734 174.600 0.085 0.000 1.092 93 S CA -0.370 57.885 58.200 0.091 0.000 0.980 93 S CB 1.347 64.527 63.200 -0.033 0.000 1.048 93 S HN 0.616 nan 8.310 nan 0.000 0.483 94 W N 3.357 124.489 121.300 -0.280 0.000 2.499 94 W HA 0.423 5.084 4.660 0.002 0.000 0.320 94 W C -1.510 174.807 176.519 -0.337 0.000 1.010 94 W CA -1.179 55.769 57.345 -0.662 0.000 1.267 94 W CB 0.729 29.509 29.460 -1.133 0.000 1.316 94 W HN 0.484 nan 8.180 nan 0.000 0.431 95 D N 5.293 125.469 120.400 -0.374 0.000 2.508 95 D HA 0.185 4.827 4.640 0.002 0.000 0.224 95 D C 1.300 177.199 176.300 -0.668 0.000 1.171 95 D CA 0.321 54.079 54.000 -0.403 0.000 1.006 95 D CB 0.988 41.664 40.800 -0.207 0.000 1.073 95 D HN 0.550 nan 8.370 nan 0.000 0.513 96 A N 2.438 124.615 122.820 -1.071 0.000 1.877 96 A HA -0.090 4.231 4.320 0.002 0.000 0.216 96 A C 1.386 178.687 177.584 -0.472 0.000 1.186 96 A CA 1.406 52.697 52.037 -1.244 0.000 0.620 96 A CB -0.076 18.145 19.000 -1.299 0.000 0.822 96 A HN 0.513 nan 8.150 nan 0.000 0.443 97 T N -6.263 108.099 114.554 -0.319 0.000 2.831 97 T HA 0.621 4.973 4.350 0.002 0.000 0.287 97 T C 0.915 175.548 174.700 -0.112 0.000 1.070 97 T CA 0.355 62.367 62.100 -0.146 0.000 1.010 97 T CB 1.491 70.317 68.868 -0.071 0.000 1.264 97 T HN 0.407 nan 8.240 nan 0.000 0.532 98 K N 0.113 120.484 120.400 -0.049 0.000 2.113 98 K HA -0.108 4.214 4.320 0.002 0.000 0.208 98 K C 1.386 177.986 176.600 0.001 0.000 1.047 98 K CA 2.278 58.550 56.287 -0.025 0.000 0.928 98 K CB -1.271 31.230 32.500 0.001 0.000 0.716 98 K HN 0.774 nan 8.250 nan 0.000 0.446 99 D N -1.618 118.800 120.400 0.030 0.000 2.369 99 D HA 0.198 4.839 4.640 0.002 0.000 0.211 99 D C -0.558 175.820 176.300 0.130 0.000 1.077 99 D CA -0.023 54.039 54.000 0.105 0.000 0.842 99 D CB 0.562 41.435 40.800 0.122 0.000 0.947 99 D HN 0.280 nan 8.370 nan 0.000 0.509 100 L N 1.163 122.372 121.223 -0.023 0.000 2.406 100 L HA 0.399 4.740 4.340 0.002 0.000 0.272 100 L C -1.207 175.419 176.870 -0.408 0.000 0.980 100 L CA -0.482 54.254 54.840 -0.174 0.000 0.831 100 L CB 1.822 43.756 42.059 -0.209 0.000 1.253 100 L HN -0.250 nan 8.230 nan 0.000 0.406 101 N N 4.199 122.611 118.700 -0.480 0.000 2.238 101 N HA 0.515 5.257 4.740 0.002 0.000 0.302 101 N C -1.794 173.366 175.510 -0.584 0.000 1.072 101 N CA -0.210 52.574 53.050 -0.443 0.000 0.792 101 N CB 1.529 39.863 38.487 -0.254 0.000 1.425 101 N HN 0.381 nan 8.380 nan 0.000 0.478 102 F N 0.122 120.014 119.950 -0.097 0.000 2.561 102 F HA 0.695 5.223 4.527 0.002 0.000 0.321 102 F C 0.935 176.769 175.800 0.056 0.000 1.065 102 F CA -0.516 57.505 58.000 0.036 0.000 0.934 102 F CB 2.421 41.506 39.000 0.142 0.000 1.215 102 F HN 0.474 nan 8.300 nan 0.000 0.471 103 G N 1.306 110.295 108.800 0.314 0.000 2.706 103 G HA2 0.675 4.636 3.960 0.002 0.000 0.297 103 G HA3 0.675 4.636 3.960 0.002 0.000 0.297 103 G C -2.431 172.685 174.900 0.360 0.000 1.403 103 G CA -0.690 44.551 45.100 0.235 0.000 0.954 103 G HN 0.571 nan 8.290 nan 0.000 0.500 104 I N 0.139 120.890 120.570 0.302 0.000 2.607 104 I HA 0.753 4.925 4.170 0.002 0.000 0.290 104 I C -0.642 175.643 176.117 0.281 0.000 1.129 104 I CA -0.955 60.535 61.300 0.317 0.000 1.042 104 I CB 2.062 40.240 38.000 0.298 0.000 1.242 104 I HN 0.549 nan 8.210 nan 0.000 0.421 105 R N 5.483 126.153 120.500 0.282 0.000 2.628 105 R HA 0.425 4.766 4.340 0.002 0.000 0.288 105 R C -2.171 174.132 176.300 0.005 0.000 0.980 105 R CA -0.718 55.460 56.100 0.131 0.000 0.891 105 R CB 1.555 31.889 30.300 0.055 0.000 1.188 105 R HN 0.674 nan 8.270 nan 0.000 0.450 106 Y N 3.929 124.050 120.300 -0.299 0.000 2.331 106 Y HA 0.472 5.023 4.550 0.002 0.000 0.338 106 Y C -1.042 174.703 175.900 -0.260 0.000 0.992 106 Y CA -0.706 56.980 58.100 -0.692 0.000 1.121 106 Y CB 1.028 38.856 38.460 -1.054 0.000 1.184 106 Y HN 0.554 nan 8.280 nan 0.000 0.469 107 R N 5.302 125.187 120.500 -1.025 0.000 2.621 107 R HA 0.346 4.688 4.340 0.002 0.000 0.292 107 R C -2.254 173.582 176.300 -0.773 0.000 0.969 107 R CA -0.900 54.825 56.100 -0.625 0.000 0.887 107 R CB 1.242 31.393 30.300 -0.249 0.000 1.180 107 R HN 0.751 nan 8.270 nan 0.000 0.450 108 Y N 3.483 123.476 120.300 -0.513 0.000 2.369 108 Y HA 0.308 4.859 4.550 0.002 0.000 0.337 108 Y C -1.122 174.739 175.900 -0.066 0.000 0.961 108 Y CA -0.976 56.987 58.100 -0.229 0.000 1.186 108 Y CB 1.150 39.610 38.460 0.000 0.000 1.139 108 Y HN 0.548 nan 8.280 nan 0.000 0.494 109 D N 6.422 126.567 120.400 -0.425 0.000 2.396 109 D HA 0.056 4.697 4.640 0.002 0.000 0.225 109 D C -1.303 174.693 176.300 -0.506 0.000 1.121 109 D CA 0.270 54.062 54.000 -0.348 0.000 0.853 109 D CB 0.190 40.816 40.800 -0.291 0.000 1.043 109 D HN 0.667 nan 8.370 nan 0.000 0.500 110 W N 3.368 124.341 121.300 -0.544 0.000 2.429 110 W HA 0.305 4.966 4.660 0.003 0.000 0.314 110 W C -0.334 176.039 176.519 -0.244 0.000 1.062 110 W CA -0.841 56.218 57.345 -0.476 0.000 1.211 110 W CB 0.851 30.131 29.460 -0.300 0.000 1.305 110 W HN 0.019 nan 8.180 nan 0.000 0.476 111 K N 4.468 124.283 120.400 -0.974 0.000 2.227 111 K HA 0.447 4.769 4.320 0.002 0.000 0.280 111 K C 0.509 176.285 176.600 -1.374 0.000 1.041 111 K CA -0.244 55.435 56.287 -1.014 0.000 0.905 111 K CB 1.526 33.310 32.500 -1.193 0.000 1.068 111 K HN 0.572 nan 8.250 nan 0.000 0.470 112 A N 3.915 126.296 122.820 -0.731 0.000 2.291 112 A HA 0.070 4.392 4.320 0.002 0.000 0.220 112 A C -0.546 176.950 177.584 -0.147 0.000 1.262 112 A CA 0.259 52.039 52.037 -0.429 0.000 0.867 112 A CB -0.614 18.527 19.000 0.234 0.000 0.888 112 A HN 0.694 nan 8.150 nan 0.000 0.487 113 Y N -3.813 116.303 120.300 -0.308 0.000 2.597 113 Y HA 0.760 5.311 4.550 0.002 0.000 0.340 113 Y C -0.473 175.307 175.900 -0.200 0.000 1.097 113 Y CA -1.835 56.157 58.100 -0.179 0.000 1.037 113 Y CB 0.873 39.259 38.460 -0.123 0.000 1.305 113 Y HN -0.031 nan 8.280 nan 0.000 0.463 114 R N 1.719 122.210 120.500 -0.016 0.000 2.536 114 R HA 0.600 4.941 4.340 0.002 0.000 0.279 114 R C -1.109 175.228 176.300 0.060 0.000 1.001 114 R CA -0.959 55.110 56.100 -0.052 0.000 1.027 114 R CB 1.726 32.024 30.300 -0.004 0.000 1.096 114 R HN 0.826 nan 8.270 nan 0.000 0.502 115 Q N 0.634 120.463 119.800 0.050 0.000 2.416 115 Q HA 0.167 4.508 4.340 0.002 0.000 0.281 115 Q C -1.377 174.731 176.000 0.180 0.000 1.067 115 Q CA -0.836 55.035 55.803 0.112 0.000 0.809 115 Q CB 3.060 31.840 28.738 0.070 0.000 1.418 115 Q HN 0.421 nan 8.270 nan 0.000 0.411 116 Q N 2.054 121.932 119.800 0.130 0.000 2.289 116 Q HA 0.014 4.355 4.340 0.002 0.000 0.273 116 Q C -0.678 175.357 176.000 0.058 0.000 1.029 116 Q CA 0.058 55.904 55.803 0.071 0.000 0.896 116 Q CB 0.571 29.327 28.738 0.031 0.000 1.182 116 Q HN 0.496 nan 8.270 nan 0.000 0.385 117 D N 2.255 122.564 120.400 -0.152 0.000 2.506 117 D HA 0.030 4.672 4.640 0.002 0.000 0.272 117 D C 0.682 176.790 176.300 -0.320 0.000 1.214 117 D CA -0.381 53.277 54.000 -0.570 0.000 1.067 117 D CB 0.492 40.763 40.800 -0.881 0.000 1.117 117 D HN 0.608 nan 8.370 nan 0.000 0.578 118 L N -0.495 120.516 121.223 -0.353 0.000 2.465 118 L HA -0.025 4.317 4.340 0.002 0.000 0.224 118 L C 1.820 178.608 176.870 -0.136 0.000 1.145 118 L CA 0.575 55.301 54.840 -0.189 0.000 0.834 118 L CB -0.249 41.713 42.059 -0.161 0.000 0.944 118 L HN 0.293 nan 8.230 nan 0.000 0.451 119 S N -0.605 115.006 115.700 -0.148 0.000 2.548 119 S HA 0.184 4.655 4.470 0.002 0.000 0.215 119 S C 1.554 176.109 174.600 -0.075 0.000 0.976 119 S CA 0.690 58.833 58.200 -0.096 0.000 0.908 119 S CB 0.566 63.713 63.200 -0.088 0.000 0.781 119 S HN 0.635 nan 8.310 nan 0.000 0.519 120 G N 1.631 110.381 108.800 -0.083 0.000 2.194 120 G HA2 -0.178 3.783 3.960 0.002 0.000 0.236 120 G HA3 -0.178 3.783 3.960 0.002 0.000 0.236 120 G C -0.423 174.450 174.900 -0.044 0.000 0.987 120 G CA -0.116 44.952 45.100 -0.054 0.000 0.635 120 G HN 0.454 nan 8.290 nan 0.000 0.520 121 D N 0.730 121.095 120.400 -0.058 0.000 2.348 121 D HA 0.553 5.194 4.640 0.002 0.000 0.249 121 D C 0.913 177.200 176.300 -0.023 0.000 1.110 121 D CA -0.170 53.808 54.000 -0.037 0.000 0.967 121 D CB 0.557 41.334 40.800 -0.038 0.000 1.139 121 D HN 0.004 nan 8.370 nan 0.000 0.466 122 M N 1.122 120.724 119.600 0.004 0.000 2.077 122 M HA 0.235 4.717 4.480 0.002 0.000 0.348 122 M C 0.231 176.554 176.300 0.038 0.000 1.252 122 M CA -0.150 55.168 55.300 0.030 0.000 1.096 122 M CB 0.423 33.041 32.600 0.029 0.000 1.568 122 M HN 0.207 nan 8.290 nan 0.000 0.456 123 S N 3.437 119.188 115.700 0.085 0.000 2.874 123 S HA 0.709 5.181 4.470 0.002 0.000 0.318 123 S C -0.651 173.995 174.600 0.077 0.000 1.109 123 S CA -0.782 57.476 58.200 0.097 0.000 0.878 123 S CB 1.873 65.138 63.200 0.108 0.000 1.307 123 S HN 0.724 nan 8.310 nan 0.000 0.592 124 R N 1.440 121.953 120.500 0.022 0.000 2.387 124 R HA 0.308 4.650 4.340 0.002 0.000 0.314 124 R C -1.510 174.619 176.300 -0.285 0.000 0.958 124 R CA -0.515 55.449 56.100 -0.226 0.000 0.846 124 R CB 1.210 31.326 30.300 -0.308 0.000 1.147 124 R HN 0.526 nan 8.270 nan 0.000 0.447 125 D N 2.740 122.719 120.400 -0.701 0.000 2.713 125 D HA 0.029 4.671 4.640 0.002 0.000 0.229 125 D C -0.547 175.394 176.300 -0.599 0.000 1.136 125 D CA -0.121 53.278 54.000 -1.001 0.000 1.010 125 D CB -0.093 39.851 40.800 -1.427 0.000 1.084 125 D HN 0.268 nan 8.370 nan 0.000 0.495 126 N N 0.613 119.076 118.700 -0.395 0.000 2.513 126 N HA 0.298 5.040 4.740 0.002 0.000 0.274 126 N C -0.652 174.690 175.510 -0.280 0.000 1.189 126 N CA -0.252 52.574 53.050 -0.374 0.000 0.975 126 N CB 1.751 40.101 38.487 -0.229 0.000 1.157 126 N HN 0.002 nan 8.380 nan 0.000 0.465 127 V N 1.535 121.246 119.914 -0.338 0.000 2.760 127 V HA 0.175 4.296 4.120 0.002 0.000 0.309 127 V C -0.665 175.363 176.094 -0.110 0.000 1.077 127 V CA -0.807 61.402 62.300 -0.151 0.000 0.910 127 V CB 1.864 33.623 31.823 -0.107 0.000 1.008 127 V HN 0.611 nan 8.190 nan 0.000 0.424 128 H N 4.393 123.639 119.070 0.293 0.000 2.604 128 H HA 0.490 5.048 4.556 0.002 0.000 0.306 128 H C -0.084 175.409 175.328 0.275 0.000 1.075 128 H CA -0.228 56.036 56.048 0.361 0.000 1.357 128 H CB 1.320 31.398 29.762 0.527 0.000 1.426 128 H HN 0.491 nan 8.280 nan 0.000 0.470 129 R N 3.532 124.097 120.500 0.109 0.000 2.480 129 R HA 0.245 4.586 4.340 0.002 0.000 0.306 129 R C -1.587 174.667 176.300 -0.076 0.000 0.958 129 R CA -0.689 55.478 56.100 0.112 0.000 0.861 129 R CB 1.159 31.481 30.300 0.037 0.000 1.171 129 R HN 0.438 nan 8.270 nan 0.000 0.445 130 W N 2.676 124.054 121.300 0.129 0.000 2.632 130 W HA 0.377 5.038 4.660 0.002 0.000 0.328 130 W C -0.819 175.673 176.519 -0.046 0.000 1.044 130 W CA -0.298 57.098 57.345 0.084 0.000 1.225 130 W CB 2.093 31.611 29.460 0.098 0.000 1.396 130 W HN 0.526 nan 8.180 nan 0.000 0.499 131 D N 1.109 121.588 120.400 0.130 0.000 2.787 131 D HA 0.550 5.191 4.640 0.002 0.000 0.246 131 D C -0.154 176.018 176.300 -0.213 0.000 1.150 131 D CA -0.483 53.412 54.000 -0.175 0.000 0.864 131 D CB 1.793 42.389 40.800 -0.340 0.000 1.481 131 D HN 0.429 nan 8.370 nan 0.000 0.509 132 G N 1.196 109.745 108.800 -0.418 0.000 2.420 132 G HA2 0.585 4.546 3.960 0.002 0.000 0.331 132 G HA3 0.585 4.546 3.960 0.002 0.000 0.331 132 G C -1.437 173.089 174.900 -0.623 0.000 1.168 132 G CA -0.439 44.465 45.100 -0.326 0.000 0.936 132 G HN 0.377 nan 8.290 nan 0.000 0.479 133 Y N 0.182 120.369 120.300 -0.189 0.000 2.406 133 Y HA 0.528 5.080 4.550 0.002 0.000 0.340 133 Y C -0.217 175.627 175.900 -0.092 0.000 0.975 133 Y CA -0.976 57.002 58.100 -0.202 0.000 1.056 133 Y CB 2.892 41.263 38.460 -0.149 0.000 1.210 133 Y HN 0.368 nan 8.280 nan 0.000 0.448 134 V N 2.480 122.419 119.914 0.042 0.000 2.588 134 V HA 0.585 4.706 4.120 0.002 0.000 0.304 134 V C -0.566 175.538 176.094 0.017 0.000 1.042 134 V CA -0.687 61.637 62.300 0.040 0.000 0.877 134 V CB 2.037 34.008 31.823 0.247 0.000 0.996 134 V HN 0.848 nan 8.190 nan 0.000 0.425 135 T N 4.392 118.897 114.554 -0.082 0.000 2.812 135 T HA 0.539 4.891 4.350 0.002 0.000 0.282 135 T C -1.263 173.488 174.700 0.085 0.000 0.990 135 T CA -0.365 61.734 62.100 -0.001 0.000 0.960 135 T CB 1.148 69.983 68.868 -0.056 0.000 0.948 135 T HN 0.643 nan 8.240 nan 0.000 0.438 136 Y N 2.782 123.126 120.300 0.074 0.000 2.327 136 Y HA 0.331 4.882 4.550 0.002 0.000 0.325 136 Y C -0.030 176.007 175.900 0.228 0.000 0.999 136 Y CA -0.904 57.266 58.100 0.117 0.000 1.195 136 Y CB 0.900 39.465 38.460 0.176 0.000 1.132 136 Y HN 0.781 nan 8.280 nan 0.000 0.455 137 H N 7.731 126.690 119.070 -0.184 0.000 3.089 137 H HA 0.168 4.725 4.556 0.002 0.000 0.262 137 H C 0.566 175.540 175.328 -0.590 0.000 1.160 137 H CA 0.030 55.941 56.048 -0.229 0.000 1.482 137 H CB 0.691 30.393 29.762 -0.101 0.000 1.511 137 H HN 0.919 nan 8.280 nan 0.000 0.483 138 I N 3.940 124.218 120.570 -0.487 0.000 2.202 138 I HA -0.234 3.937 4.170 0.002 0.000 0.242 138 I C 0.528 176.466 176.117 -0.299 0.000 1.091 138 I CA 1.031 62.010 61.300 -0.535 0.000 1.368 138 I CB -0.059 37.860 38.000 -0.134 0.000 1.058 138 I HN 0.663 nan 8.210 nan 0.000 0.410 139 N N -2.290 116.280 118.700 -0.216 0.000 3.364 139 N HA 0.040 4.782 4.740 0.002 0.000 0.294 139 N C 0.461 175.822 175.510 -0.248 0.000 1.562 139 N CA -0.049 52.869 53.050 -0.221 0.000 0.862 139 N CB 0.260 38.734 38.487 -0.023 0.000 1.691 139 N HN -0.131 nan 8.380 nan 0.000 0.572 140 S N -1.505 114.122 115.700 -0.122 0.000 2.419 140 S HA -0.154 4.317 4.470 0.002 0.000 0.235 140 S C 0.562 175.223 174.600 0.101 0.000 1.019 140 S CA 1.534 59.730 58.200 -0.005 0.000 0.982 140 S CB -0.529 62.661 63.200 -0.015 0.000 0.789 140 S HN 0.538 nan 8.310 nan 0.000 0.490 141 D N 0.421 120.845 120.400 0.040 0.000 2.183 141 D HA 0.281 4.922 4.640 0.002 0.000 0.205 141 D C -0.248 175.831 176.300 -0.368 0.000 0.962 141 D CA 0.651 54.540 54.000 -0.185 0.000 0.849 141 D CB 0.028 40.664 40.800 -0.274 0.000 0.978 141 D HN 0.455 nan 8.370 nan 0.000 0.488 142 F N -0.383 119.727 119.950 0.267 0.000 2.556 142 F HA 0.401 4.929 4.527 0.002 0.000 0.314 142 F C 0.061 176.011 175.800 0.250 0.000 1.106 142 F CA -0.767 57.351 58.000 0.197 0.000 0.911 142 F CB 2.385 41.474 39.000 0.149 0.000 1.190 142 F HN -0.498 nan 8.300 nan 0.000 0.448 143 T N 3.166 117.947 114.554 0.378 0.000 2.824 143 T HA 0.424 4.776 4.350 0.002 0.000 0.282 143 T C -1.577 173.320 174.700 0.329 0.000 0.993 143 T CA -0.482 61.817 62.100 0.332 0.000 0.967 143 T CB 1.174 70.208 68.868 0.276 0.000 0.960 143 T HN 0.372 nan 8.240 nan 0.000 0.441 144 F N 2.908 122.968 119.950 0.183 0.000 2.458 144 F HA 0.751 5.279 4.527 0.002 0.000 0.336 144 F C -0.487 175.444 175.800 0.218 0.000 1.114 144 F CA -0.823 57.303 58.000 0.209 0.000 0.987 144 F CB 0.776 39.914 39.000 0.230 0.000 1.130 144 F HN 0.652 nan 8.300 nan 0.000 0.458 145 A N 5.391 127.852 122.820 -0.599 0.000 2.386 145 A HA 0.662 4.983 4.320 0.002 0.000 0.311 145 A C -2.385 174.869 177.584 -0.551 0.000 1.068 145 A CA -0.503 51.290 52.037 -0.408 0.000 0.743 145 A CB 0.783 19.676 19.000 -0.178 0.000 1.258 145 A HN 0.886 nan 8.150 nan 0.000 0.429 146 W N 2.093 123.128 121.300 -0.443 0.000 2.739 146 W HA 0.640 5.301 4.660 0.002 0.000 0.331 146 W C -0.938 175.420 176.519 -0.269 0.000 1.049 146 W CA -0.464 56.662 57.345 -0.365 0.000 1.234 146 W CB 1.454 30.863 29.460 -0.086 0.000 1.404 146 W HN 0.741 nan 8.180 nan 0.000 0.477 147 Q N 4.479 123.938 119.800 -0.568 0.000 2.310 147 Q HA 0.442 4.783 4.340 0.002 0.000 0.270 147 Q C -1.256 174.242 176.000 -0.836 0.000 1.025 147 Q CA -0.322 55.023 55.803 -0.762 0.000 0.772 147 Q CB 2.118 30.538 28.738 -0.529 0.000 1.253 147 Q HN 0.468 nan 8.270 nan 0.000 0.450 148 T N 2.196 116.183 114.554 -0.945 0.000 2.855 148 T HA 0.645 4.997 4.350 0.002 0.000 0.281 148 T C -1.068 173.386 174.700 -0.409 0.000 1.007 148 T CA -0.083 61.667 62.100 -0.583 0.000 1.009 148 T CB 1.328 69.842 68.868 -0.590 0.000 0.983 148 T HN 0.588 nan 8.240 nan 0.000 0.455 149 T N 4.571 118.967 114.554 -0.263 0.000 2.916 149 T HA 0.615 4.966 4.350 0.002 0.000 0.298 149 T C -1.537 173.030 174.700 -0.221 0.000 1.031 149 T CA -0.582 61.386 62.100 -0.220 0.000 0.993 149 T CB 1.416 70.150 68.868 -0.223 0.000 1.045 149 T HN 0.513 nan 8.240 nan 0.000 0.454 150 L N 4.361 125.518 121.223 -0.110 0.000 2.381 150 L HA 0.765 5.106 4.340 0.002 0.000 0.274 150 L C -1.787 175.114 176.870 0.052 0.000 0.988 150 L CA -0.725 54.060 54.840 -0.091 0.000 0.824 150 L CB 0.964 43.042 42.059 0.031 0.000 1.263 150 L HN 0.701 nan 8.230 nan 0.000 0.410 151 Y N 1.709 122.102 120.300 0.155 0.000 2.512 151 Y HA 0.898 5.450 4.550 0.002 0.000 0.348 151 Y C -0.388 175.716 175.900 0.340 0.000 0.990 151 Y CA -1.207 57.021 58.100 0.213 0.000 1.033 151 Y CB 1.464 39.990 38.460 0.109 0.000 1.259 151 Y HN 0.646 nan 8.280 nan 0.000 0.461 152 S N 1.601 117.681 115.700 0.633 0.000 2.549 152 S HA 0.595 5.066 4.470 0.002 0.000 0.280 152 S C -1.368 173.534 174.600 0.503 0.000 1.109 152 S CA -1.211 57.366 58.200 0.628 0.000 0.905 152 S CB 1.852 65.359 63.200 0.512 0.000 1.081 152 S HN 0.509 nan 8.310 nan 0.000 0.477 153 K N 2.187 122.834 120.400 0.411 0.000 2.322 153 K HA 0.161 4.483 4.320 0.002 0.000 0.283 153 K C 1.029 177.779 176.600 0.250 0.000 1.042 153 K CA -0.096 56.316 56.287 0.208 0.000 0.958 153 K CB 1.152 33.723 32.500 0.120 0.000 0.984 153 K HN 0.926 nan 8.250 nan 0.000 0.473 154 Q N 2.307 122.212 119.800 0.175 0.000 2.137 154 Q HA -0.092 4.250 4.340 0.002 0.000 0.198 154 Q C -0.024 176.099 176.000 0.205 0.000 0.960 154 Q CA 1.232 57.167 55.803 0.220 0.000 0.847 154 Q CB 0.421 29.242 28.738 0.138 0.000 0.915 154 Q HN 0.450 nan 8.270 nan 0.000 0.448 155 N N 0.062 118.884 118.700 0.202 0.000 2.989 155 N HA 0.071 4.813 4.740 0.002 0.000 0.338 155 N C -1.231 174.372 175.510 0.156 0.000 1.369 155 N CA -0.467 52.705 53.050 0.202 0.000 0.794 155 N CB 0.507 39.152 38.487 0.265 0.000 1.359 155 N HN -0.017 nan 8.380 nan 0.000 0.609 156 D N 0.357 120.717 120.400 -0.066 0.000 2.608 156 D HA 0.168 4.809 4.640 0.002 0.000 0.224 156 D C -1.139 174.847 176.300 -0.523 0.000 1.123 156 D CA 0.390 54.254 54.000 -0.226 0.000 1.030 156 D CB -0.944 39.715 40.800 -0.234 0.000 1.093 156 D HN 0.253 nan 8.370 nan 0.000 0.497 157 Y N 0.002 120.264 120.300 -0.063 0.000 2.609 157 Y HA 0.558 5.110 4.550 0.002 0.000 0.342 157 Y C 0.496 176.320 175.900 -0.126 0.000 1.058 157 Y CA -1.168 56.863 58.100 -0.114 0.000 1.055 157 Y CB 1.683 40.035 38.460 -0.181 0.000 1.292 157 Y HN -0.182 nan 8.280 nan 0.000 0.476 158 R N 0.025 120.535 120.500 0.017 0.000 2.771 158 R HA 0.465 4.806 4.340 0.002 0.000 0.274 158 R C -1.599 174.630 176.300 -0.117 0.000 0.987 158 R CA -1.107 54.974 56.100 -0.032 0.000 0.908 158 R CB 2.048 32.370 30.300 0.036 0.000 1.213 158 R HN 0.597 nan 8.270 nan 0.000 0.468 159 Y N -0.112 120.231 120.300 0.072 0.000 2.260 159 Y HA 0.117 4.668 4.550 0.002 0.000 0.339 159 Y C 1.582 177.519 175.900 0.061 0.000 1.317 159 Y CA 0.268 58.398 58.100 0.049 0.000 1.514 159 Y CB 0.647 39.133 38.460 0.044 0.000 1.382 159 Y HN 0.779 nan 8.280 nan 0.000 0.581 160 A N 0.861 123.825 122.820 0.239 0.000 2.216 160 A HA -0.162 4.159 4.320 0.002 0.000 0.214 160 A C 1.483 179.142 177.584 0.126 0.000 1.160 160 A CA 1.218 53.361 52.037 0.177 0.000 0.725 160 A CB -0.956 18.119 19.000 0.125 0.000 0.784 160 A HN 0.790 nan 8.150 nan 0.000 0.472 161 N N -0.778 117.956 118.700 0.058 0.000 2.449 161 N HA -0.085 4.657 4.740 0.002 0.000 0.191 161 N C 0.231 175.688 175.510 -0.089 0.000 1.161 161 N CA 0.715 53.699 53.050 -0.110 0.000 0.863 161 N CB -1.028 37.355 38.487 -0.174 0.000 0.980 161 N HN 0.713 nan 8.380 nan 0.000 0.458 162 H N -2.415 116.654 119.070 -0.001 0.000 3.211 162 H HA -0.157 4.401 4.556 0.002 0.000 0.240 162 H C -0.628 174.691 175.328 -0.016 0.000 1.148 162 H CA 0.770 56.817 56.048 -0.001 0.000 1.160 162 H CB -1.367 28.394 29.762 -0.002 0.000 1.232 162 H HN 0.390 nan 8.280 nan 0.000 0.321 163 K N 0.422 120.858 120.400 0.061 0.000 2.295 163 K HA 0.361 4.682 4.320 0.002 0.000 0.239 163 K C 0.685 177.361 176.600 0.126 0.000 0.991 163 K CA -0.935 55.339 56.287 -0.022 0.000 0.845 163 K CB 1.310 33.549 32.500 -0.435 0.000 1.197 163 K HN -0.160 nan 8.250 nan 0.000 0.441 164 K N 0.771 121.296 120.400 0.209 0.000 2.525 164 K HA 0.032 4.354 4.320 0.002 0.000 0.192 164 K C -0.618 176.342 176.600 0.600 0.000 1.029 164 K CA 0.495 56.988 56.287 0.343 0.000 1.029 164 K CB 0.140 32.846 32.500 0.344 0.000 0.814 164 K HN 0.452 nan 8.250 nan 0.000 0.503 165 W N -1.960 119.588 121.300 0.412 0.000 3.118 165 W HA 0.743 5.405 4.660 0.003 0.000 0.328 165 W C -1.361 175.203 176.519 0.074 0.000 1.239 165 W CA -1.381 56.154 57.345 0.317 0.000 1.176 165 W CB 0.609 30.176 29.460 0.179 0.000 1.433 165 W HN -0.211 nan 8.180 nan 0.000 0.562 166 A N 1.418 124.231 122.820 -0.013 0.000 2.599 166 A HA 0.844 5.165 4.320 0.002 0.000 0.290 166 A C -0.789 176.550 177.584 -0.407 0.000 1.101 166 A CA -0.383 51.453 52.037 -0.336 0.000 0.674 166 A CB 1.373 20.041 19.000 -0.555 0.000 1.277 166 A HN 0.968 nan 8.150 nan 0.000 0.419 167 T N -1.420 112.925 114.554 -0.349 0.000 2.916 167 T HA 0.833 5.185 4.350 0.002 0.000 0.292 167 T C -0.843 173.645 174.700 -0.354 0.000 1.055 167 T CA -0.608 61.292 62.100 -0.333 0.000 1.009 167 T CB 1.830 70.679 68.868 -0.032 0.000 1.118 167 T HN 0.641 nan 8.240 nan 0.000 0.497 168 E N 1.038 121.059 120.200 -0.299 0.000 2.314 168 E HA 0.437 4.788 4.350 0.002 0.000 0.272 168 E C -1.115 175.411 176.600 -0.123 0.000 0.884 168 E CA -1.090 55.190 56.400 -0.200 0.000 0.753 168 E CB 1.897 31.495 29.700 -0.171 0.000 1.213 168 E HN 0.548 nan 8.360 nan 0.000 0.432 169 N N 1.154 119.821 118.700 -0.056 0.000 2.461 169 N HA 0.442 5.183 4.740 0.002 0.000 0.284 169 N C -1.581 173.787 175.510 -0.236 0.000 1.049 169 N CA -0.377 52.639 53.050 -0.056 0.000 0.889 169 N CB 2.110 40.739 38.487 0.236 0.000 1.365 169 N HN 0.479 nan 8.380 nan 0.000 0.499 170 A N 2.585 125.172 122.820 -0.389 0.000 2.318 170 A HA 0.794 5.115 4.320 0.002 0.000 0.324 170 A C -1.230 176.072 177.584 -0.471 0.000 1.170 170 A CA -0.444 51.402 52.037 -0.319 0.000 0.810 170 A CB 0.356 19.241 19.000 -0.191 0.000 1.198 170 A HN 0.534 nan 8.150 nan 0.000 0.484 171 F N 1.980 122.029 119.950 0.166 0.000 2.499 171 F HA 0.524 5.052 4.527 0.002 0.000 0.333 171 F C -0.203 175.659 175.800 0.104 0.000 1.138 171 F CA -0.711 57.376 58.000 0.146 0.000 0.945 171 F CB 2.344 41.542 39.000 0.330 0.000 1.181 171 F HN 0.270 nan 8.300 nan 0.000 0.435 172 V N 4.713 124.665 119.914 0.062 0.000 2.487 172 V HA 0.437 4.559 4.120 0.002 0.000 0.298 172 V C -0.905 175.276 176.094 0.146 0.000 1.028 172 V CA -0.735 61.626 62.300 0.102 0.000 0.860 172 V CB 1.997 33.800 31.823 -0.034 0.000 0.991 172 V HN 0.536 nan 8.190 nan 0.000 0.427 173 L N 5.283 126.684 121.223 0.297 0.000 2.280 173 L HA 0.567 4.909 4.340 0.002 0.000 0.287 173 L C -0.141 176.929 176.870 0.333 0.000 1.023 173 L CA 0.258 55.308 54.840 0.349 0.000 0.819 173 L CB 1.427 43.689 42.059 0.340 0.000 1.212 173 L HN 0.716 nan 8.230 nan 0.000 0.420 174 Q N 3.726 123.685 119.800 0.265 0.000 2.256 174 Q HA 0.344 4.686 4.340 0.002 0.000 0.257 174 Q C -1.609 174.457 176.000 0.109 0.000 0.936 174 Q CA -0.455 55.440 55.803 0.154 0.000 0.903 174 Q CB 2.127 30.839 28.738 -0.044 0.000 1.263 174 Q HN 0.573 nan 8.270 nan 0.000 0.440 175 Y N 2.223 122.467 120.300 -0.094 0.000 2.328 175 Y HA 0.218 4.769 4.550 0.002 0.000 0.337 175 Y C -0.781 174.911 175.900 -0.347 0.000 0.966 175 Y CA -1.057 56.868 58.100 -0.291 0.000 1.136 175 Y CB 0.853 39.247 38.460 -0.110 0.000 1.170 175 Y HN 0.617 nan 8.280 nan 0.000 0.470 176 H N 8.248 126.992 119.070 -0.543 0.000 2.982 176 H HA 0.120 4.678 4.556 0.002 0.000 0.261 176 H C 1.047 175.897 175.328 -0.797 0.000 1.603 176 H CA 0.124 55.890 56.048 -0.472 0.000 1.398 176 H CB 0.575 30.188 29.762 -0.250 0.000 1.693 176 H HN 0.942 nan 8.280 nan 0.000 0.535 177 M N 1.564 120.717 119.600 -0.744 0.000 2.099 177 M HA -0.102 4.379 4.480 0.002 0.000 0.262 177 M C 0.626 176.763 176.300 -0.272 0.000 1.067 177 M CA 1.365 56.273 55.300 -0.655 0.000 1.124 177 M CB 0.458 32.906 32.600 -0.253 0.000 1.353 177 M HN 0.542 nan 8.290 nan 0.000 0.410 178 T N -4.386 110.077 114.554 -0.151 0.000 2.864 178 T HA 0.437 4.788 4.350 0.002 0.000 0.289 178 T C -2.446 172.224 174.700 -0.051 0.000 1.082 178 T CA -1.581 60.471 62.100 -0.080 0.000 1.009 178 T CB 1.057 69.900 68.868 -0.043 0.000 1.234 178 T HN -0.132 nan 8.240 nan 0.000 0.526 179 P HA 0.025 nan 4.420 nan 0.000 0.218 179 P C 0.543 177.838 177.300 -0.008 0.000 1.148 179 P CA 1.033 64.109 63.100 -0.039 0.000 0.822 179 P CB 0.049 31.727 31.700 -0.037 0.000 0.784 180 D N -1.597 118.812 120.400 0.015 0.000 2.369 180 D HA 0.177 4.819 4.640 0.002 0.000 0.211 180 D C 0.578 176.945 176.300 0.111 0.000 1.077 180 D CA 0.326 54.359 54.000 0.056 0.000 0.842 180 D CB 0.630 41.465 40.800 0.057 0.000 0.947 180 D HN 0.244 nan 8.370 nan 0.000 0.509 181 I N 0.419 121.038 120.570 0.081 0.000 2.478 181 I HA 0.198 4.369 4.170 0.002 0.000 0.287 181 I C -0.637 175.529 176.117 0.082 0.000 1.042 181 I CA -0.293 61.073 61.300 0.109 0.000 1.067 181 I CB 2.402 40.428 38.000 0.042 0.000 1.233 181 I HN -0.392 nan 8.210 nan 0.000 0.431 182 T N 6.075 120.718 114.554 0.148 0.000 3.068 182 T HA 0.339 4.691 4.350 0.002 0.000 0.364 182 T C -2.614 172.219 174.700 0.221 0.000 1.161 182 T CA -1.301 60.878 62.100 0.132 0.000 1.155 182 T CB 1.053 70.015 68.868 0.158 0.000 1.060 182 T HN 0.193 nan 8.240 nan 0.000 0.513 183 P HA 0.362 nan 4.420 nan 0.000 0.272 183 P C -1.106 176.364 177.300 0.283 0.000 1.223 183 P CA -0.315 62.893 63.100 0.181 0.000 0.784 183 P CB 0.283 32.086 31.700 0.172 0.000 0.923 184 Y N 0.270 120.653 120.300 0.139 0.000 2.609 184 Y HA 0.744 5.296 4.550 0.002 0.000 0.336 184 Y C -0.994 174.995 175.900 0.149 0.000 1.129 184 Y CA -1.637 56.550 58.100 0.145 0.000 1.040 184 Y CB 0.944 39.475 38.460 0.119 0.000 1.310 184 Y HN 0.344 nan 8.280 nan 0.000 0.460 185 I N -0.177 120.594 120.570 0.336 0.000 2.740 185 I HA 0.866 5.037 4.170 0.002 0.000 0.303 185 I C -1.215 175.124 176.117 0.369 0.000 1.044 185 I CA -0.897 60.566 61.300 0.270 0.000 1.064 185 I CB 2.502 40.625 38.000 0.205 0.000 1.249 185 I HN 0.922 nan 8.210 nan 0.000 0.433 186 E N 3.355 123.761 120.200 0.343 0.000 2.335 186 E HA 0.361 4.712 4.350 0.002 0.000 0.280 186 E C -2.382 174.432 176.600 0.358 0.000 0.918 186 E CA -0.659 55.949 56.400 0.346 0.000 0.765 186 E CB 2.765 32.660 29.700 0.326 0.000 1.218 186 E HN 0.691 nan 8.360 nan 0.000 0.425 187 Y N 3.539 124.000 120.300 0.268 0.000 2.376 187 Y HA 0.438 4.990 4.550 0.002 0.000 0.340 187 Y C -1.463 174.583 175.900 0.244 0.000 0.965 187 Y CA -0.608 57.618 58.100 0.210 0.000 1.078 187 Y CB 1.462 40.060 38.460 0.229 0.000 1.193 187 Y HN 0.419 nan 8.280 nan 0.000 0.452 188 D N 5.166 125.094 120.400 -0.787 0.000 2.481 188 D HA 0.136 4.777 4.640 0.002 0.000 0.244 188 D C -1.752 174.051 176.300 -0.828 0.000 1.057 188 D CA -0.390 53.250 54.000 -0.600 0.000 0.848 188 D CB 2.456 43.079 40.800 -0.296 0.000 1.388 188 D HN 0.663 nan 8.370 nan 0.000 0.475 189 Y N 1.539 121.564 120.300 -0.459 0.000 2.342 189 Y HA 0.312 4.864 4.550 0.002 0.000 0.338 189 Y C 0.097 175.927 175.900 -0.118 0.000 0.965 189 Y CA -0.561 57.419 58.100 -0.199 0.000 1.159 189 Y CB 0.788 39.301 38.460 0.089 0.000 1.157 189 Y HN 0.302 nan 8.280 nan 0.000 0.486 190 L N 5.923 126.740 121.223 -0.676 0.000 2.928 190 L HA 0.208 4.549 4.340 0.002 0.000 0.246 190 L C 0.050 176.556 176.870 -0.607 0.000 1.239 190 L CA -0.086 54.467 54.840 -0.478 0.000 1.035 190 L CB -0.540 41.359 42.059 -0.265 0.000 1.360 190 L HN 0.829 nan 8.230 nan 0.000 0.529 191 D N 1.295 121.023 120.400 -1.119 0.000 4.160 191 D HA -0.224 4.417 4.640 0.002 0.000 0.291 191 D C 0.236 176.268 176.300 -0.447 0.000 2.226 191 D CA 0.703 54.298 54.000 -0.675 0.000 1.157 191 D CB 0.174 40.765 40.800 -0.347 0.000 1.020 191 D HN 0.215 nan 8.370 nan 0.000 1.219 192 R N 0.908 121.290 120.500 -0.196 0.000 4.518 192 R HA 0.117 4.458 4.340 0.002 0.000 0.243 192 R C 0.497 176.743 176.300 -0.091 0.000 1.720 192 R CA 0.146 56.185 56.100 -0.102 0.000 1.526 192 R CB 0.048 30.303 30.300 -0.075 0.000 1.425 192 R HN 0.245 nan 8.270 nan 0.000 0.787 193 Q N -0.283 119.460 119.800 -0.094 0.000 2.247 193 Q HA 0.110 4.451 4.340 0.002 0.000 0.204 193 Q C 0.745 176.763 176.000 0.029 0.000 0.872 193 Q CA -0.305 55.484 55.803 -0.022 0.000 0.951 193 Q CB 1.385 30.106 28.738 -0.028 0.000 1.099 193 Q HN 0.393 nan 8.270 nan 0.000 0.501 194 G N 0.750 109.565 108.800 0.024 0.000 2.398 194 G HA2 0.336 4.297 3.960 0.002 0.000 0.246 194 G HA3 0.336 4.297 3.960 0.002 0.000 0.246 194 G C -0.497 174.478 174.900 0.124 0.000 1.289 194 G CA -0.062 45.085 45.100 0.079 0.000 0.869 194 G HN 0.033 nan 8.290 nan 0.000 0.543 195 V N 2.744 122.767 119.914 0.183 0.000 2.577 195 V HA 0.524 4.646 4.120 0.002 0.000 0.303 195 V C -1.211 175.063 176.094 0.301 0.000 1.042 195 V CA -0.759 61.659 62.300 0.197 0.000 0.872 195 V CB 1.469 33.382 31.823 0.151 0.000 0.998 195 V HN 0.758 nan 8.190 nan 0.000 0.423 196 Y N 4.271 124.628 120.300 0.094 0.000 2.442 196 Y HA 0.478 5.029 4.550 0.002 0.000 0.330 196 Y C 0.304 176.220 175.900 0.027 0.000 1.100 196 Y CA -0.964 57.177 58.100 0.068 0.000 1.034 196 Y CB 1.630 40.133 38.460 0.070 0.000 1.285 196 Y HN 0.751 nan 8.280 nan 0.000 0.440 197 N N 3.752 122.122 118.700 -0.549 0.000 2.727 197 N HA -0.172 4.569 4.740 0.002 0.000 0.249 197 N C 0.604 176.008 175.510 -0.177 0.000 1.048 197 N CA 2.238 54.997 53.050 -0.484 0.000 0.714 197 N CB -1.168 36.895 38.487 -0.706 0.000 0.959 197 N HN 1.767 nan 8.380 nan 0.000 0.544 198 G N -0.835 107.914 108.800 -0.086 0.000 2.143 198 G HA2 -0.340 3.621 3.960 0.002 0.000 0.248 198 G HA3 -0.340 3.621 3.960 0.002 0.000 0.248 198 G C -0.029 174.880 174.900 0.015 0.000 0.991 198 G CA 0.513 45.598 45.100 -0.025 0.000 0.689 198 G HN 0.799 nan 8.290 nan 0.000 0.522 199 R N 0.465 120.991 120.500 0.044 0.000 2.513 199 R HA 0.542 4.883 4.340 0.002 0.000 0.301 199 R C -0.196 176.173 176.300 0.115 0.000 0.968 199 R CA -0.252 55.898 56.100 0.082 0.000 0.872 199 R CB 1.140 31.492 30.300 0.087 0.000 1.177 199 R HN 0.263 nan 8.270 nan 0.000 0.444 200 D N 2.194 122.673 120.400 0.131 0.000 2.567 200 D HA 0.145 4.786 4.640 0.002 0.000 0.275 200 D C -0.180 176.173 176.300 0.088 0.000 1.195 200 D CA -0.514 53.568 54.000 0.137 0.000 1.087 200 D CB 0.287 41.193 40.800 0.175 0.000 1.165 200 D HN 0.541 nan 8.370 nan 0.000 0.609 201 N N -1.976 116.733 118.700 0.015 0.000 2.747 201 N HA -0.155 4.586 4.740 0.002 0.000 0.249 201 N C -1.221 174.267 175.510 -0.037 0.000 1.107 201 N CA 0.354 53.331 53.050 -0.121 0.000 0.707 201 N CB -1.633 36.633 38.487 -0.369 0.000 1.054 201 N HN 0.475 nan 8.380 nan 0.000 0.555 202 L N 0.189 121.427 121.223 0.024 0.000 2.312 202 L HA 0.346 4.688 4.340 0.002 0.000 0.281 202 L C 1.027 177.921 176.870 0.040 0.000 1.070 202 L CA -0.692 54.180 54.840 0.054 0.000 0.805 202 L CB 1.484 43.603 42.059 0.100 0.000 1.174 202 L HN 0.124 nan 8.230 nan 0.000 0.434 203 S N 1.799 117.542 115.700 0.073 0.000 2.544 203 S HA -0.040 4.432 4.470 0.002 0.000 0.290 203 S C -0.042 174.605 174.600 0.078 0.000 1.276 203 S CA -0.213 58.064 58.200 0.129 0.000 1.075 203 S CB 0.114 63.432 63.200 0.197 0.000 0.849 203 S HN 0.556 nan 8.310 nan 0.000 0.494 204 E N 4.222 124.412 120.200 -0.017 0.000 2.173 204 E HA 0.305 4.656 4.350 0.002 0.000 0.249 204 E C -1.011 175.528 176.600 -0.101 0.000 0.923 204 E CA -0.338 56.006 56.400 -0.094 0.000 0.754 204 E CB 0.245 29.853 29.700 -0.152 0.000 1.177 204 E HN 0.716 nan 8.360 nan 0.000 0.430 205 N N 1.659 120.354 118.700 -0.009 0.000 2.479 205 N HA 0.330 5.072 4.740 0.002 0.000 0.285 205 N C -1.191 174.089 175.510 -0.384 0.000 1.075 205 N CA -0.369 52.627 53.050 -0.090 0.000 0.967 205 N CB 1.608 40.164 38.487 0.116 0.000 1.137 205 N HN 0.228 nan 8.380 nan 0.000 0.472 206 S N 2.074 117.400 115.700 -0.623 0.000 2.561 206 S HA 0.496 4.968 4.470 0.002 0.000 0.303 206 S C -1.745 172.543 174.600 -0.521 0.000 1.110 206 S CA -0.630 57.294 58.200 -0.460 0.000 1.034 206 S CB 0.233 63.263 63.200 -0.283 0.000 1.010 206 S HN 0.448 nan 8.310 nan 0.000 0.482 207 Y N 3.195 123.569 120.300 0.124 0.000 2.331 207 Y HA 0.628 5.180 4.550 0.002 0.000 0.334 207 Y C 0.487 176.485 175.900 0.163 0.000 0.960 207 Y CA -0.877 57.342 58.100 0.197 0.000 1.130 207 Y CB 1.555 40.148 38.460 0.220 0.000 1.164 207 Y HN 0.497 nan 8.280 nan 0.000 0.458 208 R N 3.369 124.039 120.500 0.282 0.000 2.744 208 R HA 0.805 5.147 4.340 0.002 0.000 0.279 208 R C -1.502 174.896 176.300 0.164 0.000 0.977 208 R CA -0.856 55.370 56.100 0.211 0.000 0.906 208 R CB 2.578 32.998 30.300 0.201 0.000 1.197 208 R HN 0.631 nan 8.270 nan 0.000 0.463 209 I N 0.479 121.088 120.570 0.064 0.000 2.647 209 I HA 0.708 4.880 4.170 0.002 0.000 0.295 209 I C 0.044 176.002 176.117 -0.265 0.000 1.078 209 I CA -0.691 60.561 61.300 -0.080 0.000 1.048 209 I CB 2.584 40.570 38.000 -0.023 0.000 1.239 209 I HN 0.792 nan 8.210 nan 0.000 0.421 210 G N 3.000 111.386 108.800 -0.691 0.000 2.600 210 G HA2 0.639 4.600 3.960 0.002 0.000 0.293 210 G HA3 0.639 4.600 3.960 0.002 0.000 0.293 210 G C -2.201 172.304 174.900 -0.657 0.000 1.408 210 G CA -0.557 44.092 45.100 -0.752 0.000 0.782 210 G HN 0.461 nan 8.290 nan 0.000 0.482 211 V N -0.533 119.287 119.914 -0.157 0.000 2.851 211 V HA 0.795 4.917 4.120 0.002 0.000 0.307 211 V C -0.849 175.458 176.094 0.356 0.000 1.129 211 V CA -0.372 62.020 62.300 0.154 0.000 0.932 211 V CB 2.029 33.953 31.823 0.169 0.000 1.024 211 V HN 1.244 nan 8.190 nan 0.000 0.426 212 S N 6.448 122.380 115.700 0.387 0.000 2.449 212 S HA 0.868 5.339 4.470 0.002 0.000 0.310 212 S C -0.958 173.803 174.600 0.268 0.000 1.096 212 S CA -0.473 57.869 58.200 0.238 0.000 1.095 212 S CB 0.698 64.015 63.200 0.194 0.000 1.007 212 S HN 0.977 nan 8.310 nan 0.000 0.474 213 F N 1.025 121.019 119.950 0.073 0.000 2.599 213 F HA 0.697 5.225 4.527 0.002 0.000 0.311 213 F C -0.390 175.425 175.800 0.026 0.000 1.076 213 F CA -1.309 56.717 58.000 0.043 0.000 0.937 213 F CB 0.975 39.995 39.000 0.034 0.000 1.282 213 F HN 0.400 nan 8.300 nan 0.000 0.460 214 K N 3.162 123.671 120.400 0.182 0.000 2.379 214 K HA 0.463 4.784 4.320 0.002 0.000 0.284 214 K C -0.358 176.320 176.600 0.130 0.000 1.044 214 K CA -0.376 55.958 56.287 0.079 0.000 0.974 214 K CB 0.177 32.714 32.500 0.063 0.000 0.962 214 K HN 0.748 nan 8.250 nan 0.000 0.474 215 L N 0.000 121.245 121.223 0.037 0.000 2.949 215 L HA 0.000 4.341 4.340 0.002 0.000 0.249 215 L CA 0.000 54.880 54.840 0.067 0.000 0.813 215 L CB 0.000 42.059 42.059 0.001 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502