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 2ikb_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDKFNQFINR VLSHEGGYAN HPXXPGGETN WGITKRTAQA NGYNGSXRAX DATA SEQUENCE TREQAISIYR KAFWERYRAD QXPEAVAFQF FDACVNHGYG NAARXLQRAA DATA SEQUENCE GVPDDGVIGA VSLKAINSLP ENDLLLRFNA ERLVFYTKLG TFTSFGKGWV DATA SEQUENCE RRVAQNLIHA SAD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 3 D N 2.331 122.762 120.400 0.052 0.000 2.117 3 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 3 D C 1.832 178.135 176.300 0.004 0.000 0.982 3 D CA 1.301 55.315 54.000 0.024 0.000 0.828 3 D CB 0.109 40.927 40.800 0.030 0.000 0.967 3 D HN 0.334 nan 8.370 nan 0.000 0.464 4 K N -0.684 119.744 120.400 0.047 0.000 2.026 4 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 4 K C 2.041 178.544 176.600 -0.163 0.000 1.048 4 K CA 1.011 57.332 56.287 0.056 0.000 0.929 4 K CB -0.317 32.324 32.500 0.235 0.000 0.713 4 K HN 0.143 nan 8.250 nan 0.000 0.439 5 F N 1.992 121.615 119.950 -0.545 0.000 2.102 5 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 5 F C 1.530 177.068 175.800 -0.436 0.000 1.105 5 F CA 2.064 59.440 58.000 -1.040 0.000 1.239 5 F CB -0.536 37.736 39.000 -1.214 0.000 0.991 5 F HN 0.159 nan 8.300 nan 0.000 0.474 6 N N -0.372 118.080 118.700 -0.414 0.000 2.149 6 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 6 N C 1.814 177.116 175.510 -0.347 0.000 1.019 6 N CA 1.277 54.083 53.050 -0.406 0.000 0.857 6 N CB -0.229 38.175 38.487 -0.138 0.000 0.997 6 N HN 0.464 nan 8.380 nan 0.000 0.426 7 Q N -0.293 119.373 119.800 -0.223 0.000 2.123 7 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 7 Q C 1.647 177.555 176.000 -0.153 0.000 0.966 7 Q CA 0.968 56.687 55.803 -0.141 0.000 0.845 7 Q CB -0.010 28.698 28.738 -0.049 0.000 0.907 7 Q HN 0.376 nan 8.270 nan 0.000 0.439 8 F N 0.254 119.991 119.950 -0.354 0.000 2.075 8 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 8 F C 1.864 177.416 175.800 -0.413 0.000 1.113 8 F CA 1.210 59.031 58.000 -0.300 0.000 1.218 8 F CB -0.202 38.563 39.000 -0.392 0.000 0.984 8 F HN 0.089 nan 8.300 nan 0.000 0.472 9 I N 1.017 121.249 120.570 -0.563 0.000 2.493 9 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 9 I C 1.671 177.446 176.117 -0.571 0.000 1.160 9 I CA 1.606 62.487 61.300 -0.697 0.000 1.445 9 I CB -0.854 36.613 38.000 -0.888 0.000 1.086 9 I HN 0.195 nan 8.210 nan 0.000 0.433 10 N N -0.401 118.034 118.700 -0.443 0.000 2.457 10 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 10 N C 1.690 177.031 175.510 -0.283 0.000 1.050 10 N CA 0.437 53.303 53.050 -0.306 0.000 0.906 10 N CB 0.050 38.414 38.487 -0.205 0.000 0.968 10 N HN 0.292 nan 8.380 nan 0.000 0.445 11 R N -0.059 120.231 120.500 -0.350 0.000 2.127 11 R HA 0.026 4.366 4.340 -0.000 0.000 0.217 11 R C 1.898 177.916 176.300 -0.471 0.000 1.074 11 R CA 0.982 56.868 56.100 -0.356 0.000 0.991 11 R CB 0.058 30.167 30.300 -0.319 0.000 0.895 11 R HN 0.219 nan 8.270 nan 0.000 0.450 12 V N -1.476 118.046 119.914 -0.653 0.000 3.307 12 V HA 0.152 4.272 4.120 -0.000 0.000 0.253 12 V C 0.650 176.478 176.094 -0.443 0.000 1.149 12 V CA 0.074 61.970 62.300 -0.674 0.000 1.112 12 V CB -0.111 30.986 31.823 -1.209 0.000 0.777 12 V HN -0.008 nan 8.190 nan 0.000 0.464 13 L N 2.374 123.344 121.223 -0.421 0.000 2.260 13 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 13 L C 0.528 177.304 176.870 -0.157 0.000 1.057 13 L CA 0.188 54.904 54.840 -0.206 0.000 0.811 13 L CB 0.949 42.882 42.059 -0.211 0.000 1.184 13 L HN 0.369 nan 8.230 nan 0.000 0.429 14 S N 3.164 118.855 115.700 -0.015 0.000 2.589 14 S HA 0.056 4.526 4.470 -0.000 0.000 0.265 14 S C 0.920 175.574 174.600 0.089 0.000 1.342 14 S CA 0.259 58.478 58.200 0.032 0.000 1.005 14 S CB 0.400 63.642 63.200 0.071 0.000 0.909 14 S HN 0.795 nan 8.310 nan 0.000 0.555 15 H N -0.112 119.085 119.070 0.212 0.000 2.539 15 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 15 H C 0.220 175.791 175.328 0.405 0.000 0.980 15 H CA 0.165 56.410 56.048 0.328 0.000 1.152 15 H CB 0.281 30.133 29.762 0.149 0.000 1.407 15 H HN 0.453 nan 8.280 nan 0.000 0.564 16 E N 0.153 120.512 120.200 0.265 0.000 2.175 16 E HA 0.150 4.500 4.350 -0.000 0.000 0.278 16 E C 0.885 177.244 176.600 -0.402 0.000 0.969 16 E CA -0.420 55.969 56.400 -0.018 0.000 0.796 16 E CB 1.657 31.350 29.700 -0.011 0.000 1.104 16 E HN 0.462 nan 8.360 nan 0.000 0.395 17 G N 2.352 110.550 108.800 -1.003 0.000 2.511 17 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 17 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 17 G C 0.938 175.472 174.900 -0.609 0.000 1.133 17 G CA 0.357 44.540 45.100 -1.529 0.000 0.792 17 G HN 0.781 nan 8.290 nan 0.000 0.539 18 G N -0.371 108.231 108.800 -0.330 0.000 2.393 18 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.299 18 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.299 18 G C 0.167 174.992 174.900 -0.124 0.000 0.990 18 G CA 0.254 45.261 45.100 -0.156 0.000 1.118 18 G HN 0.740 nan 8.290 nan 0.000 0.513 19 Y N 0.127 120.305 120.300 -0.205 0.000 2.904 19 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 19 Y C 0.520 176.379 175.900 -0.069 0.000 1.263 19 Y CA 0.901 58.919 58.100 -0.137 0.000 1.547 19 Y CB 0.363 38.752 38.460 -0.119 0.000 1.272 19 Y HN 1.020 nan 8.280 nan 0.000 0.596 20 A N 4.905 127.177 122.820 -0.914 0.000 2.572 20 A HA 0.641 4.961 4.320 -0.000 0.000 0.295 20 A C -1.531 175.640 177.584 -0.688 0.000 1.072 20 A CA -0.789 50.905 52.037 -0.572 0.000 0.691 20 A CB 1.704 20.558 19.000 -0.243 0.000 1.291 20 A HN 0.734 nan 8.150 nan 0.000 0.404 21 N N 0.144 118.659 118.700 -0.309 0.000 2.905 21 N HA 0.183 4.923 4.740 -0.000 0.000 0.255 21 N C -1.893 173.611 175.510 -0.010 0.000 1.199 21 N CA -0.225 52.735 53.050 -0.150 0.000 0.911 21 N CB 0.808 39.245 38.487 -0.084 0.000 1.550 21 N HN 0.835 nan 8.380 nan 0.000 0.599 22 H N 3.175 122.206 119.070 -0.066 0.000 2.519 22 H HA 0.555 5.111 4.556 -0.000 0.000 0.316 22 H C -1.677 173.639 175.328 -0.021 0.000 1.065 22 H CA -1.228 54.795 56.048 -0.040 0.000 1.264 22 H CB 0.784 30.516 29.762 -0.051 0.000 1.413 22 H HN 0.408 nan 8.280 nan 0.000 0.465 27 G N 0.266 109.086 108.800 0.033 0.000 2.501 27 G HA2 0.069 4.028 3.960 -0.000 0.000 0.220 27 G HA3 0.069 4.028 3.960 -0.000 0.000 0.220 27 G C 1.277 176.196 174.900 0.032 0.000 1.114 27 G CA 1.287 46.409 45.100 0.036 0.000 0.757 27 G HN 0.611 nan 8.290 nan 0.000 0.559 28 G N -0.319 108.492 108.800 0.018 0.000 2.920 28 G HA2 0.130 4.090 3.960 -0.000 0.000 0.208 28 G HA3 0.130 4.090 3.960 -0.000 0.000 0.208 28 G C 0.492 175.379 174.900 -0.022 0.000 1.159 28 G CA -0.138 44.962 45.100 0.000 0.000 0.784 28 G HN 0.512 nan 8.290 nan 0.000 0.535 29 E N 0.997 121.188 120.200 -0.015 0.000 2.529 29 E HA 0.159 4.509 4.350 -0.000 0.000 0.259 29 E C -0.666 175.888 176.600 -0.076 0.000 0.966 29 E CA 0.433 56.794 56.400 -0.065 0.000 0.937 29 E CB 0.292 30.005 29.700 0.022 0.000 0.923 29 E HN 0.046 nan 8.360 nan 0.000 0.468 30 T N 4.843 119.269 114.554 -0.213 0.000 2.916 30 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 30 T C -1.056 173.551 174.700 -0.154 0.000 1.031 30 T CA -0.862 61.154 62.100 -0.139 0.000 0.993 30 T CB 1.280 70.076 68.868 -0.119 0.000 1.045 30 T HN 0.393 nan 8.240 nan 0.000 0.454 31 N N 0.556 119.248 118.700 -0.014 0.000 2.287 31 N HA 0.321 5.061 4.740 -0.000 0.000 0.289 31 N C -1.094 174.449 175.510 0.054 0.000 1.066 31 N CA -0.856 52.173 53.050 -0.035 0.000 0.841 31 N CB 1.106 39.643 38.487 0.083 0.000 1.599 31 N HN 0.892 nan 8.380 nan 0.000 0.476 32 W N 2.226 123.564 121.300 0.063 0.000 4.551 32 W HA -0.193 4.467 4.660 -0.000 0.000 0.343 32 W C 1.343 177.962 176.519 0.167 0.000 1.269 32 W CA 0.717 58.120 57.345 0.097 0.000 0.799 32 W CB -1.581 27.931 29.460 0.087 0.000 2.352 32 W HN 0.961 nan 8.180 nan 0.000 1.462 33 G N -0.873 108.055 108.800 0.213 0.000 2.184 33 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 33 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 33 G C 0.079 175.071 174.900 0.153 0.000 0.975 33 G CA 0.054 45.263 45.100 0.183 0.000 0.642 33 G HN 0.446 nan 8.290 nan 0.000 0.536 34 I N 2.681 123.318 120.570 0.112 0.000 2.304 34 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 34 I C 1.277 177.414 176.117 0.033 0.000 1.018 34 I CA -0.180 61.133 61.300 0.022 0.000 1.260 34 I CB 1.257 39.204 38.000 -0.088 0.000 1.390 34 I HN 0.267 nan 8.210 nan 0.000 0.475 35 T N 1.877 116.461 114.554 0.051 0.000 2.860 35 T HA 0.127 4.477 4.350 -0.000 0.000 0.299 35 T C 1.037 175.769 174.700 0.054 0.000 1.045 35 T CA -0.537 61.590 62.100 0.045 0.000 1.071 35 T CB 1.650 70.553 68.868 0.058 0.000 0.985 35 T HN 0.660 nan 8.240 nan 0.000 0.537 36 K N 0.635 121.070 120.400 0.058 0.000 2.057 36 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 36 K C 2.572 179.217 176.600 0.074 0.000 1.049 36 K CA 1.054 57.390 56.287 0.081 0.000 0.931 36 K CB -0.138 32.411 32.500 0.083 0.000 0.714 36 K HN 0.582 nan 8.250 nan 0.000 0.440 37 R N -0.238 120.299 120.500 0.062 0.000 2.119 37 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 37 R C 2.263 178.595 176.300 0.052 0.000 1.146 37 R CA 2.129 58.264 56.100 0.058 0.000 0.962 37 R CB -0.419 29.919 30.300 0.063 0.000 0.863 37 R HN 0.301 nan 8.270 nan 0.000 0.442 38 T N 0.350 114.937 114.554 0.055 0.000 2.732 38 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 38 T C 1.907 176.613 174.700 0.010 0.000 1.040 38 T CA 1.236 63.347 62.100 0.018 0.000 1.145 38 T CB -0.249 68.637 68.868 0.029 0.000 0.866 38 T HN 0.378 nan 8.240 nan 0.000 0.427 39 A N 1.392 124.236 122.820 0.040 0.000 1.940 39 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 39 A C 2.244 179.903 177.584 0.124 0.000 1.176 39 A CA 1.705 53.789 52.037 0.079 0.000 0.631 39 A CB -0.683 18.398 19.000 0.136 0.000 0.814 39 A HN 0.563 nan 8.150 nan 0.000 0.446 40 Q N -0.932 118.929 119.800 0.101 0.000 2.172 40 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 40 Q C 2.091 178.118 176.000 0.045 0.000 0.964 40 Q CA 1.060 56.910 55.803 0.078 0.000 0.855 40 Q CB -0.287 28.487 28.738 0.059 0.000 0.918 40 Q HN 0.659 nan 8.270 nan 0.000 0.444 41 A N 0.690 123.528 122.820 0.030 0.000 2.235 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 41 A C 0.715 178.298 177.584 -0.001 0.000 1.172 41 A CA 0.528 52.570 52.037 0.008 0.000 0.786 41 A CB 0.147 19.145 19.000 -0.004 0.000 0.804 41 A HN 0.238 nan 8.150 nan 0.000 0.479 42 N N -1.314 117.395 118.700 0.016 0.000 2.475 42 N HA 0.230 4.969 4.740 -0.000 0.000 0.272 42 N C 0.736 176.274 175.510 0.046 0.000 1.482 42 N CA 0.682 53.739 53.050 0.012 0.000 0.863 42 N CB 1.082 39.560 38.487 -0.015 0.000 1.400 42 N HN 0.472 nan 8.380 nan 0.000 0.489 43 G N 0.891 109.723 108.800 0.053 0.000 2.195 43 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 43 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 43 G C -0.264 174.695 174.900 0.098 0.000 0.984 43 G CA -0.053 45.081 45.100 0.058 0.000 0.633 43 G HN 0.454 nan 8.290 nan 0.000 0.525 44 Y N 1.900 122.204 120.300 0.006 0.000 2.385 44 Y HA 0.641 5.190 4.550 -0.000 0.000 0.341 44 Y C 0.774 176.687 175.900 0.022 0.000 0.965 44 Y CA -0.777 57.333 58.100 0.017 0.000 1.180 44 Y CB 0.947 39.421 38.460 0.024 0.000 1.139 44 Y HN 0.006 nan 8.280 nan 0.000 0.502 45 N N 3.003 121.466 118.700 -0.396 0.000 2.205 45 N HA 0.156 4.895 4.740 -0.000 0.000 0.201 45 N C 0.789 176.038 175.510 -0.435 0.000 1.128 45 N CA 0.415 53.294 53.050 -0.285 0.000 0.867 45 N CB 0.559 38.953 38.487 -0.154 0.000 0.996 45 N HN 0.804 nan 8.380 nan 0.000 0.503 46 G N -0.146 108.034 108.800 -1.033 0.000 2.647 46 G HA2 0.116 4.076 3.960 -0.000 0.000 0.271 46 G HA3 0.116 4.076 3.960 -0.000 0.000 0.271 46 G C 0.451 175.287 174.900 -0.106 0.000 1.300 46 G CA -0.282 44.435 45.100 -0.639 0.000 0.997 46 G HN 0.190 nan 8.290 nan 0.000 0.533 53 R N 0.208 120.135 120.500 -0.956 0.000 2.096 53 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 53 R C 1.931 177.864 176.300 -0.611 0.000 1.127 53 R CA 1.975 57.216 56.100 -1.432 0.000 0.968 53 R CB -0.248 29.242 30.300 -1.350 0.000 0.861 53 R HN 0.727 nan 8.270 nan 0.000 0.440 54 E N 0.387 120.381 120.200 -0.343 0.000 2.152 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 54 E C 1.782 178.324 176.600 -0.097 0.000 0.983 54 E CA 1.322 57.625 56.400 -0.161 0.000 0.818 54 E CB 0.145 29.794 29.700 -0.086 0.000 0.758 54 E HN 0.411 nan 8.360 nan 0.000 0.467 55 Q N -0.601 119.131 119.800 -0.113 0.000 2.119 55 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 55 Q C 2.163 178.099 176.000 -0.107 0.000 0.972 55 Q CA 1.208 56.977 55.803 -0.056 0.000 0.847 55 Q CB -0.152 28.573 28.738 -0.020 0.000 0.903 55 Q HN 0.326 nan 8.270 nan 0.000 0.433 56 A N 1.248 123.943 122.820 -0.209 0.000 1.883 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 56 A C 2.062 179.697 177.584 0.085 0.000 1.186 56 A CA 1.282 53.242 52.037 -0.129 0.000 0.624 56 A CB -0.746 18.162 19.000 -0.153 0.000 0.822 56 A HN 0.312 nan 8.150 nan 0.000 0.444 57 I N 0.784 121.426 120.570 0.120 0.000 2.163 57 I HA -0.317 3.852 4.170 -0.000 0.000 0.243 57 I C 2.942 179.265 176.117 0.343 0.000 1.085 57 I CA 1.810 63.289 61.300 0.298 0.000 1.347 57 I CB -0.415 37.657 38.000 0.120 0.000 1.044 57 I HN 0.538 nan 8.210 nan 0.000 0.408 58 S N 1.218 117.019 115.700 0.169 0.000 2.370 58 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 58 S C 1.958 176.614 174.600 0.094 0.000 1.033 58 S CA 1.235 59.506 58.200 0.119 0.000 1.011 58 S CB -0.979 62.264 63.200 0.073 0.000 0.852 58 S HN 0.396 nan 8.310 nan 0.000 0.457 59 I N 0.496 121.102 120.570 0.060 0.000 2.142 59 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 59 I C 2.480 178.640 176.117 0.070 0.000 1.078 59 I CA 1.725 63.026 61.300 0.002 0.000 1.343 59 I CB -0.546 37.386 38.000 -0.113 0.000 1.046 59 I HN 0.225 nan 8.210 nan 0.000 0.405 60 Y N 0.418 120.873 120.300 0.259 0.000 2.193 60 Y HA -0.329 4.221 4.550 -0.000 0.000 0.285 60 Y C 2.810 178.932 175.900 0.370 0.000 1.166 60 Y CA 1.513 59.880 58.100 0.445 0.000 1.181 60 Y CB -0.324 38.513 38.460 0.628 0.000 0.976 60 Y HN 0.098 nan 8.280 nan 0.000 0.520 61 R N 0.927 121.542 120.500 0.192 0.000 2.105 61 R HA -0.189 4.150 4.340 -0.000 0.000 0.239 61 R C 1.864 178.116 176.300 -0.080 0.000 1.135 61 R CA 1.871 57.681 56.100 -0.483 0.000 0.967 61 R CB -0.069 29.784 30.300 -0.745 0.000 0.861 61 R HN 0.266 nan 8.270 nan 0.000 0.442 62 K N -0.589 119.817 120.400 0.010 0.000 2.067 62 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 62 K C 2.068 178.688 176.600 0.033 0.000 1.048 62 K CA 1.116 57.406 56.287 0.005 0.000 0.954 62 K CB -0.006 32.486 32.500 -0.013 0.000 0.737 62 K HN 0.197 nan 8.250 nan 0.000 0.444 63 A N 0.164 123.029 122.820 0.075 0.000 2.016 63 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 63 A C 1.742 179.432 177.584 0.178 0.000 1.162 63 A CA 0.905 52.922 52.037 -0.033 0.000 0.662 63 A CB -0.196 18.681 19.000 -0.206 0.000 0.812 63 A HN 0.321 nan 8.150 nan 0.000 0.450 64 F N -2.289 117.872 119.950 0.352 0.000 2.539 64 F HA 0.183 4.710 4.527 -0.000 0.000 0.277 64 F C 1.996 178.106 175.800 0.516 0.000 0.925 64 F CA 0.414 58.791 58.000 0.628 0.000 1.193 64 F CB -0.499 39.008 39.000 0.846 0.000 1.128 64 F HN 0.361 nan 8.300 nan 0.000 0.740 65 W N 1.865 123.282 121.300 0.194 0.000 2.379 65 W HA -0.130 4.530 4.660 -0.000 0.000 0.307 65 W C 1.849 178.281 176.519 -0.144 0.000 1.200 65 W CA 2.275 59.592 57.345 -0.047 0.000 1.297 65 W CB -0.150 29.306 29.460 -0.007 0.000 1.140 65 W HN 0.194 nan 8.180 nan 0.000 0.507 66 E N -0.194 120.035 120.200 0.049 0.000 2.033 66 E HA -0.199 4.151 4.350 -0.000 0.000 0.189 66 E C 2.230 178.734 176.600 -0.161 0.000 0.979 66 E CA 0.825 57.180 56.400 -0.075 0.000 0.802 66 E CB -0.483 29.197 29.700 -0.033 0.000 0.763 66 E HN 0.107 nan 8.360 nan 0.000 0.449 67 R N 0.141 120.539 120.500 -0.169 0.000 2.091 67 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 67 R C 1.037 177.017 176.300 -0.533 0.000 1.136 67 R CA 1.525 57.402 56.100 -0.371 0.000 0.959 67 R CB -0.052 29.966 30.300 -0.471 0.000 0.856 67 R HN 0.211 nan 8.270 nan 0.000 0.437 68 Y N -0.082 120.142 120.300 -0.127 0.000 2.555 68 Y HA 0.337 4.887 4.550 -0.000 0.000 0.259 68 Y C -0.049 175.686 175.900 -0.275 0.000 1.179 68 Y CA -0.311 57.714 58.100 -0.124 0.000 1.230 68 Y CB 0.410 38.913 38.460 0.072 0.000 1.146 68 Y HN -0.001 nan 8.280 nan 0.000 0.526 69 R N -0.468 119.869 120.500 -0.271 0.000 3.333 69 R HA -0.267 4.073 4.340 -0.000 0.000 0.256 69 R C 1.239 177.222 176.300 -0.527 0.000 1.010 69 R CA 0.370 56.248 56.100 -0.370 0.000 0.680 69 R CB -1.657 28.494 30.300 -0.248 0.000 1.102 69 R HN 0.449 nan 8.270 nan 0.000 0.440 70 A N 1.172 123.517 122.820 -0.791 0.000 2.070 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 70 A C 1.887 178.821 177.584 -1.083 0.000 1.159 70 A CA 1.570 53.076 52.037 -0.884 0.000 0.656 70 A CB -0.201 18.183 19.000 -1.026 0.000 0.800 70 A HN 0.650 nan 8.150 nan 0.000 0.453 71 D N -0.360 119.228 120.400 -1.353 0.000 2.310 71 D HA -0.114 4.525 4.640 -0.000 0.000 0.212 71 D C 0.906 176.974 176.300 -0.387 0.000 0.965 71 D CA 0.540 54.046 54.000 -0.824 0.000 0.879 71 D CB -0.211 40.269 40.800 -0.534 0.000 0.921 71 D HN 0.608 nan 8.370 nan 0.000 0.510 75 E N 0.861 121.041 120.200 -0.033 0.000 2.070 75 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 75 E C 1.553 178.098 176.600 -0.091 0.000 1.004 75 E CA 1.705 58.045 56.400 -0.099 0.000 0.805 75 E CB -0.041 29.618 29.700 -0.068 0.000 0.744 75 E HN 0.547 nan 8.360 nan 0.000 0.451 76 A N 0.303 123.176 122.820 0.089 0.000 1.933 76 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 76 A C 2.370 180.085 177.584 0.218 0.000 1.175 76 A CA 1.366 53.549 52.037 0.242 0.000 0.628 76 A CB -0.510 18.610 19.000 0.200 0.000 0.814 76 A HN 0.210 nan 8.150 nan 0.000 0.444 77 V N -0.115 119.862 119.914 0.106 0.000 2.307 77 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 77 V C 3.067 179.261 176.094 0.167 0.000 1.045 77 V CA 1.867 64.201 62.300 0.056 0.000 1.024 77 V CB -1.374 30.411 31.823 -0.064 0.000 0.651 77 V HN 0.607 nan 8.190 nan 0.000 0.449 78 A N -0.109 122.813 122.820 0.171 0.000 1.917 78 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 78 A C 2.041 180.032 177.584 0.678 0.000 1.182 78 A CA 2.157 54.428 52.037 0.391 0.000 0.633 78 A CB -0.779 18.298 19.000 0.128 0.000 0.819 78 A HN 0.453 nan 8.150 nan 0.000 0.448 79 F N -0.020 120.253 119.950 0.537 0.000 2.102 79 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 79 F C 2.771 178.748 175.800 0.294 0.000 1.105 79 F CA 1.657 59.857 58.000 0.334 0.000 1.239 79 F CB -0.806 38.268 39.000 0.123 0.000 0.991 79 F HN 0.317 nan 8.300 nan 0.000 0.474 80 Q N -1.436 118.655 119.800 0.485 0.000 2.172 80 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 80 Q C 2.190 178.521 176.000 0.552 0.000 0.964 80 Q CA 1.116 57.176 55.803 0.429 0.000 0.855 80 Q CB -0.439 28.548 28.738 0.414 0.000 0.918 80 Q HN 0.385 nan 8.270 nan 0.000 0.444 81 F N 0.617 120.759 119.950 0.319 0.000 2.146 81 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 81 F C 1.811 177.838 175.800 0.377 0.000 1.096 81 F CA 0.867 59.043 58.000 0.293 0.000 1.275 81 F CB -0.480 38.605 39.000 0.143 0.000 1.008 81 F HN 0.015 nan 8.300 nan 0.000 0.480 82 F N 1.170 121.183 119.950 0.105 0.000 2.095 82 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 82 F C 2.340 177.978 175.800 -0.271 0.000 1.104 82 F CA 2.255 60.025 58.000 -0.384 0.000 1.232 82 F CB -0.799 37.971 39.000 -0.385 0.000 0.987 82 F HN 0.088 nan 8.300 nan 0.000 0.475 83 D N 0.105 120.571 120.400 0.110 0.000 2.104 83 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 83 D C 2.226 178.426 176.300 -0.166 0.000 0.994 83 D CA 1.595 55.578 54.000 -0.028 0.000 0.830 83 D CB -0.336 40.496 40.800 0.053 0.000 0.959 83 D HN 0.336 nan 8.370 nan 0.000 0.452 84 A N -0.484 122.330 122.820 -0.009 0.000 1.933 84 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 84 A C 2.570 180.048 177.584 -0.176 0.000 1.175 84 A CA 1.513 53.585 52.037 0.059 0.000 0.628 84 A CB -1.008 18.240 19.000 0.414 0.000 0.814 84 A HN 0.510 nan 8.150 nan 0.000 0.444 85 C N -1.381 117.647 119.300 -0.454 0.000 2.432 85 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 85 C C 2.750 177.293 174.990 -0.744 0.000 1.249 85 C CA 1.043 59.583 59.018 -0.797 0.000 1.725 85 C CB -1.220 25.741 27.740 -1.299 0.000 2.028 85 C HN 0.464 nan 8.230 nan 0.000 0.477 86 V N 1.852 121.355 119.914 -0.685 0.000 2.343 86 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 86 V C 2.188 178.096 176.094 -0.311 0.000 1.051 86 V CA 2.085 64.111 62.300 -0.457 0.000 1.036 86 V CB -0.636 30.912 31.823 -0.460 0.000 0.654 86 V HN 0.533 nan 8.190 nan 0.000 0.451 87 N N -0.788 117.666 118.700 -0.410 0.000 2.173 87 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 87 N C 1.767 177.107 175.510 -0.283 0.000 1.025 87 N CA 1.360 54.099 53.050 -0.519 0.000 0.852 87 N CB -0.288 37.524 38.487 -1.125 0.000 0.998 87 N HN 0.566 nan 8.380 nan 0.000 0.427 88 H N -0.912 118.116 119.070 -0.070 0.000 2.639 88 H HA 0.376 4.932 4.556 -0.000 0.000 0.267 88 H C 0.837 176.140 175.328 -0.040 0.000 0.958 88 H CA 0.794 56.838 56.048 -0.006 0.000 1.221 88 H CB 0.783 30.423 29.762 -0.202 0.000 1.446 88 H HN 0.201 nan 8.280 nan 0.000 0.512 89 G N -0.126 108.660 108.800 -0.024 0.000 2.617 89 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.686 89 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.686 89 G C -0.248 174.618 174.900 -0.057 0.000 1.214 89 G CA -0.425 44.675 45.100 0.001 0.000 0.796 89 G HN 0.158 nan 8.290 nan 0.000 0.654 90 Y N 1.343 121.655 120.300 0.019 0.000 2.133 90 Y HA 0.032 4.581 4.550 -0.000 0.000 0.287 90 Y C 3.077 178.980 175.900 0.005 0.000 1.134 90 Y CA 2.670 60.757 58.100 -0.021 0.000 1.133 90 Y CB -0.332 38.207 38.460 0.131 0.000 0.987 90 Y HN 0.793 nan 8.280 nan 0.000 0.502 91 G N 0.066 109.025 108.800 0.265 0.000 2.446 91 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 91 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 91 G C 1.562 176.528 174.900 0.110 0.000 1.168 91 G CA 1.321 46.545 45.100 0.207 0.000 0.771 91 G HN 0.297 nan 8.290 nan 0.000 0.551 92 N N 1.283 120.012 118.700 0.047 0.000 2.084 92 N HA -0.096 4.643 4.740 -0.000 0.000 0.190 92 N C 2.518 177.938 175.510 -0.149 0.000 1.030 92 N CA 1.451 54.435 53.050 -0.109 0.000 0.849 92 N CB -0.596 37.752 38.487 -0.231 0.000 1.012 92 N HN 0.319 nan 8.380 nan 0.000 0.423 93 A N 0.951 123.743 122.820 -0.047 0.000 1.898 93 A HA 0.067 4.386 4.320 -0.000 0.000 0.216 93 A C 2.381 180.164 177.584 0.332 0.000 1.181 93 A CA 1.852 53.971 52.037 0.137 0.000 0.620 93 A CB -0.824 18.248 19.000 0.120 0.000 0.819 93 A HN 0.318 nan 8.150 nan 0.000 0.442 94 A N -0.020 122.948 122.820 0.247 0.000 1.883 94 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 94 A C 1.740 179.384 177.584 0.101 0.000 1.186 94 A CA 1.095 53.234 52.037 0.169 0.000 0.624 94 A CB -0.349 18.742 19.000 0.152 0.000 0.822 94 A HN 0.582 nan 8.150 nan 0.000 0.444 98 Q N 0.112 119.899 119.800 -0.021 0.000 2.050 98 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 98 Q C 1.890 177.902 176.000 0.020 0.000 0.980 98 Q CA 2.319 58.115 55.803 -0.012 0.000 0.840 98 Q CB -0.094 28.648 28.738 0.006 0.000 0.898 98 Q HN 0.440 nan 8.270 nan 0.000 0.424 99 R N 0.213 120.745 120.500 0.053 0.000 2.081 99 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 99 R C 2.306 178.645 176.300 0.064 0.000 1.131 99 R CA 1.089 57.224 56.100 0.059 0.000 0.960 99 R CB -0.392 29.951 30.300 0.072 0.000 0.856 99 R HN 0.213 nan 8.270 nan 0.000 0.436 100 A N 1.199 124.078 122.820 0.097 0.000 1.940 100 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 100 A C 2.225 179.835 177.584 0.044 0.000 1.176 100 A CA 1.761 53.859 52.037 0.102 0.000 0.631 100 A CB -0.433 18.687 19.000 0.201 0.000 0.814 100 A HN 0.399 nan 8.150 nan 0.000 0.446 101 A N -1.861 120.963 122.820 0.008 0.000 2.208 101 A HA 0.413 4.732 4.320 -0.000 0.000 0.209 101 A C 1.732 179.310 177.584 -0.010 0.000 1.161 101 A CA 1.168 53.192 52.037 -0.021 0.000 0.782 101 A CB -0.899 18.063 19.000 -0.064 0.000 0.816 101 A HN 1.937 nan 8.150 nan 0.000 0.477 102 G N -0.715 108.088 108.800 0.005 0.000 2.198 102 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.257 102 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.257 102 G C 0.206 175.107 174.900 0.002 0.000 1.042 102 G CA 0.621 45.726 45.100 0.008 0.000 0.791 102 G HN 1.797 nan 8.290 nan 0.000 0.502 103 V N -3.451 116.462 119.914 -0.001 0.000 2.919 103 V HA 0.935 5.055 4.120 -0.000 0.000 0.316 103 V C -2.177 173.921 176.094 0.007 0.000 1.077 103 V CA -3.036 59.263 62.300 -0.003 0.000 0.977 103 V CB 1.966 33.781 31.823 -0.015 0.000 1.039 103 V HN 0.027 nan 8.190 nan 0.000 0.441 104 P HA 0.148 nan 4.420 nan 0.000 0.263 104 P C -0.754 176.559 177.300 0.022 0.000 1.195 104 P CA 0.344 63.453 63.100 0.016 0.000 0.762 104 P CB 0.123 31.831 31.700 0.013 0.000 0.799 105 D N 2.531 122.950 120.400 0.032 0.000 2.619 105 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 105 D C 0.140 176.471 176.300 0.052 0.000 1.133 105 D CA -0.305 53.721 54.000 0.043 0.000 1.017 105 D CB -0.130 40.702 40.800 0.052 0.000 1.077 105 D HN 0.319 nan 8.370 nan 0.000 0.503 106 D N 0.311 120.740 120.400 0.048 0.000 2.339 106 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 106 D C 1.560 177.905 176.300 0.075 0.000 1.050 106 D CA 0.386 54.418 54.000 0.053 0.000 0.856 106 D CB 0.031 40.853 40.800 0.037 0.000 0.922 106 D HN 0.486 nan 8.370 nan 0.000 0.518 107 G N -0.413 108.444 108.800 0.096 0.000 2.194 107 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 107 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 107 G C 0.113 175.128 174.900 0.192 0.000 0.987 107 G CA 0.140 45.334 45.100 0.157 0.000 0.635 107 G HN 0.366 nan 8.290 nan 0.000 0.520 108 V N 3.102 123.080 119.914 0.106 0.000 2.432 108 V HA 0.431 4.551 4.120 -0.000 0.000 0.271 108 V C 0.719 176.851 176.094 0.063 0.000 1.046 108 V CA -0.646 61.695 62.300 0.069 0.000 0.945 108 V CB 1.441 33.273 31.823 0.015 0.000 0.992 108 V HN 0.245 nan 8.190 nan 0.000 0.471 109 I N 5.740 126.363 120.570 0.089 0.000 2.257 109 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 109 I C 0.925 177.015 176.117 -0.045 0.000 1.137 109 I CA 0.542 61.859 61.300 0.028 0.000 1.255 109 I CB -0.044 38.001 38.000 0.076 0.000 1.485 109 I HN 0.708 nan 8.210 nan 0.000 0.534 110 G N 3.012 111.781 108.800 -0.051 0.000 3.008 110 G HA2 0.548 4.508 3.960 -0.000 0.000 0.181 110 G HA3 0.548 4.508 3.960 -0.000 0.000 0.181 110 G C 0.909 175.769 174.900 -0.068 0.000 1.309 110 G CA 0.236 45.297 45.100 -0.065 0.000 1.009 110 G HN 0.402 nan 8.290 nan 0.000 0.584 111 A N -1.180 121.604 122.820 -0.060 0.000 1.908 111 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 111 A C 2.486 180.038 177.584 -0.054 0.000 1.181 111 A CA 2.300 54.302 52.037 -0.058 0.000 0.627 111 A CB -0.805 18.167 19.000 -0.048 0.000 0.818 111 A HN 0.521 nan 8.150 nan 0.000 0.445 112 V N -0.423 119.465 119.914 -0.045 0.000 2.358 112 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 112 V C 2.782 178.847 176.094 -0.048 0.000 1.047 112 V CA 2.262 64.539 62.300 -0.039 0.000 1.035 112 V CB -0.717 31.089 31.823 -0.028 0.000 0.658 112 V HN 0.554 nan 8.190 nan 0.000 0.452 113 S N 0.001 115.668 115.700 -0.054 0.000 2.368 113 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 113 S C 1.900 176.442 174.600 -0.097 0.000 1.029 113 S CA 1.389 59.546 58.200 -0.072 0.000 0.988 113 S CB -0.303 62.852 63.200 -0.075 0.000 0.838 113 S HN 0.446 nan 8.310 nan 0.000 0.462 114 L N 1.268 122.431 121.223 -0.100 0.000 2.093 114 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 114 L C 2.499 179.314 176.870 -0.093 0.000 1.085 114 L CA 1.124 55.895 54.840 -0.115 0.000 0.755 114 L CB -0.389 41.600 42.059 -0.117 0.000 0.904 114 L HN 0.263 nan 8.230 nan 0.000 0.435 115 K N 0.504 120.860 120.400 -0.073 0.000 2.032 115 K HA -0.219 4.100 4.320 -0.000 0.000 0.209 115 K C 2.148 178.714 176.600 -0.056 0.000 1.048 115 K CA 1.528 57.780 56.287 -0.058 0.000 0.927 115 K CB -0.119 32.354 32.500 -0.046 0.000 0.712 115 K HN 0.263 nan 8.250 nan 0.000 0.441 116 A N 1.271 124.057 122.820 -0.057 0.000 1.877 116 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 116 A C 2.114 179.660 177.584 -0.064 0.000 1.186 116 A CA 1.558 53.564 52.037 -0.052 0.000 0.620 116 A CB -0.618 18.354 19.000 -0.046 0.000 0.822 116 A HN 0.370 nan 8.150 nan 0.000 0.443 117 I N 0.180 120.696 120.570 -0.090 0.000 2.194 117 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 117 I C 1.857 177.921 176.117 -0.089 0.000 1.093 117 I CA 1.364 62.596 61.300 -0.112 0.000 1.355 117 I CB -0.323 37.576 38.000 -0.168 0.000 1.046 117 I HN 0.358 nan 8.210 nan 0.000 0.413 118 N N -0.126 118.526 118.700 -0.079 0.000 2.422 118 N HA -0.051 4.688 4.740 -0.000 0.000 0.181 118 N C 1.950 177.433 175.510 -0.045 0.000 1.080 118 N CA 1.214 54.226 53.050 -0.063 0.000 0.893 118 N CB 0.202 38.649 38.487 -0.066 0.000 0.973 118 N HN 0.387 nan 8.380 nan 0.000 0.456 119 S N 0.230 115.905 115.700 -0.042 0.000 2.406 119 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 119 S C 1.024 175.611 174.600 -0.023 0.000 1.030 119 S CA -0.081 58.102 58.200 -0.029 0.000 0.958 119 S CB -0.256 62.927 63.200 -0.027 0.000 0.811 119 S HN 0.065 nan 8.310 nan 0.000 0.489 120 L N 2.606 123.815 121.223 -0.025 0.000 2.461 120 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 120 L C -2.302 174.561 176.870 -0.011 0.000 1.197 120 L CA -2.033 52.798 54.840 -0.016 0.000 0.836 120 L CB -0.269 41.781 42.059 -0.015 0.000 1.105 120 L HN 0.087 nan 8.230 nan 0.000 0.477 121 P HA -0.064 nan 4.420 nan 0.000 0.264 121 P C 0.448 177.751 177.300 0.006 0.000 1.183 121 P CA 0.133 63.234 63.100 0.001 0.000 0.763 121 P CB 0.536 32.239 31.700 0.004 0.000 0.807 122 E N 2.880 123.086 120.200 0.010 0.000 2.097 122 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 122 E C 1.144 177.766 176.600 0.038 0.000 1.000 122 E CA 1.616 58.027 56.400 0.019 0.000 0.804 122 E CB -0.143 29.575 29.700 0.029 0.000 0.740 122 E HN 0.470 nan 8.360 nan 0.000 0.454 123 N N -0.102 118.622 118.700 0.040 0.000 2.244 123 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 123 N C 1.336 176.873 175.510 0.045 0.000 1.016 123 N CA 0.896 53.976 53.050 0.049 0.000 0.866 123 N CB 0.031 38.533 38.487 0.026 0.000 0.980 123 N HN 0.153 nan 8.380 nan 0.000 0.430 124 D N 1.104 121.522 120.400 0.030 0.000 2.104 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 124 D C 1.904 178.230 176.300 0.045 0.000 0.994 124 D CA 0.639 54.658 54.000 0.031 0.000 0.830 124 D CB -0.389 40.423 40.800 0.019 0.000 0.959 124 D HN 0.129 nan 8.370 nan 0.000 0.452 125 L N 0.244 121.489 121.223 0.036 0.000 2.046 125 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 125 L C 2.002 178.929 176.870 0.095 0.000 1.077 125 L CA 1.504 56.367 54.840 0.038 0.000 0.747 125 L CB -0.386 41.667 42.059 -0.010 0.000 0.896 125 L HN 0.049 nan 8.230 nan 0.000 0.432 126 L N -1.439 119.846 121.223 0.104 0.000 2.179 126 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 126 L C 2.454 179.432 176.870 0.180 0.000 1.096 126 L CA 0.750 55.699 54.840 0.182 0.000 0.779 126 L CB -0.414 41.742 42.059 0.162 0.000 0.922 126 L HN 0.355 nan 8.230 nan 0.000 0.443 127 L N -0.016 121.278 121.223 0.119 0.000 2.012 127 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 127 L C 2.881 179.811 176.870 0.100 0.000 1.073 127 L CA 1.583 56.479 54.840 0.093 0.000 0.748 127 L CB -0.130 41.966 42.059 0.063 0.000 0.891 127 L HN 0.197 nan 8.230 nan 0.000 0.431 128 R N -1.332 119.234 120.500 0.111 0.000 2.092 128 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 128 R C 2.186 178.581 176.300 0.159 0.000 1.119 128 R CA 1.619 57.786 56.100 0.111 0.000 0.970 128 R CB -0.478 29.879 30.300 0.095 0.000 0.864 128 R HN 0.315 nan 8.270 nan 0.000 0.440 129 F N 2.100 122.070 119.950 0.033 0.000 2.102 129 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 129 F C 1.475 177.307 175.800 0.053 0.000 1.105 129 F CA 1.779 59.803 58.000 0.040 0.000 1.239 129 F CB -0.384 38.643 39.000 0.045 0.000 0.991 129 F HN -0.055 nan 8.300 nan 0.000 0.474 130 N N 0.032 118.748 118.700 0.026 0.000 2.244 130 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 130 N C 1.946 177.419 175.510 -0.062 0.000 1.016 130 N CA 1.111 54.101 53.050 -0.099 0.000 0.866 130 N CB -0.381 38.100 38.487 -0.011 0.000 0.980 130 N HN 0.377 nan 8.380 nan 0.000 0.430 131 A N 1.279 124.102 122.820 0.004 0.000 1.902 131 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 131 A C 1.969 179.572 177.584 0.032 0.000 1.181 131 A CA 1.268 53.324 52.037 0.031 0.000 0.623 131 A CB -0.289 18.740 19.000 0.049 0.000 0.818 131 A HN 0.157 nan 8.150 nan 0.000 0.443 132 E N 0.012 120.210 120.200 -0.003 0.000 2.110 132 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 132 E C 2.220 178.805 176.600 -0.025 0.000 0.988 132 E CA 1.055 57.453 56.400 -0.002 0.000 0.804 132 E CB -0.352 29.339 29.700 -0.016 0.000 0.745 132 E HN 0.636 nan 8.360 nan 0.000 0.458 133 R N 0.364 120.774 120.500 -0.150 0.000 2.081 133 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 133 R C 2.681 179.170 176.300 0.315 0.000 1.131 133 R CA 0.869 56.938 56.100 -0.053 0.000 0.960 133 R CB -0.417 29.833 30.300 -0.083 0.000 0.856 133 R HN 0.141 nan 8.270 nan 0.000 0.436 134 L N 0.256 121.627 121.223 0.248 0.000 2.046 134 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 134 L C 2.426 179.491 176.870 0.324 0.000 1.077 134 L CA 1.022 56.075 54.840 0.355 0.000 0.747 134 L CB -0.432 41.744 42.059 0.196 0.000 0.896 134 L HN 0.037 nan 8.230 nan 0.000 0.432 135 V N -0.537 119.507 119.914 0.216 0.000 2.295 135 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 135 V C 2.244 178.454 176.094 0.193 0.000 1.049 135 V CA 2.008 64.411 62.300 0.171 0.000 1.024 135 V CB -0.616 31.282 31.823 0.125 0.000 0.648 135 V HN 0.306 nan 8.190 nan 0.000 0.447 136 F N -0.360 119.627 119.950 0.062 0.000 2.120 136 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 136 F C 2.274 178.133 175.800 0.099 0.000 1.095 136 F CA 2.253 60.265 58.000 0.021 0.000 1.249 136 F CB -0.322 38.607 39.000 -0.118 0.000 0.995 136 F HN 0.243 nan 8.300 nan 0.000 0.480 137 Y N 0.150 120.579 120.300 0.214 0.000 2.448 137 Y HA 0.013 4.563 4.550 -0.000 0.000 0.289 137 Y C 2.375 178.367 175.900 0.155 0.000 1.114 137 Y CA 1.589 59.756 58.100 0.112 0.000 1.235 137 Y CB -0.418 38.082 38.460 0.066 0.000 1.045 137 Y HN 0.145 nan 8.280 nan 0.000 0.554 138 T N -3.879 110.789 114.554 0.190 0.000 3.003 138 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 138 T C 1.702 176.444 174.700 0.071 0.000 1.003 138 T CA -0.025 62.139 62.100 0.107 0.000 0.917 138 T CB -0.090 68.895 68.868 0.194 0.000 1.084 138 T HN 0.123 nan 8.240 nan 0.000 0.522 139 K N 1.120 121.559 120.400 0.064 0.000 2.103 139 K HA 0.090 4.410 4.320 -0.000 0.000 0.207 139 K C 1.687 178.299 176.600 0.021 0.000 1.048 139 K CA 1.190 57.498 56.287 0.035 0.000 0.930 139 K CB -0.227 32.284 32.500 0.019 0.000 0.716 139 K HN 0.409 nan 8.250 nan 0.000 0.444 140 L N -0.769 120.484 121.223 0.050 0.000 2.529 140 L HA 0.231 4.570 4.340 -0.000 0.000 0.223 140 L C 0.950 177.834 176.870 0.022 0.000 1.113 140 L CA 0.072 54.954 54.840 0.069 0.000 0.861 140 L CB 0.692 42.819 42.059 0.113 0.000 1.012 140 L HN 0.356 nan 8.230 nan 0.000 0.461 141 G N -1.002 107.759 108.800 -0.066 0.000 2.324 141 G HA2 0.078 4.038 3.960 -0.000 0.000 0.293 141 G HA3 0.078 4.038 3.960 -0.000 0.000 0.293 141 G C -1.188 173.352 174.900 -0.601 0.000 1.297 141 G CA -0.709 44.141 45.100 -0.418 0.000 0.853 141 G HN -0.277 nan 8.290 nan 0.000 0.535 142 T N 1.477 115.606 114.554 -0.708 0.000 2.762 142 T HA 0.621 4.971 4.350 -0.000 0.000 0.303 142 T C -0.791 173.445 174.700 -0.773 0.000 0.977 142 T CA 0.225 62.004 62.100 -0.534 0.000 0.961 142 T CB -0.081 68.614 68.868 -0.288 0.000 0.944 142 T HN 0.323 nan 8.240 nan 0.000 0.481 143 F N 1.359 121.088 119.950 -0.368 0.000 2.541 143 F HA 0.507 5.033 4.527 -0.000 0.000 0.331 143 F C 1.588 177.294 175.800 -0.156 0.000 1.057 143 F CA -1.135 56.661 58.000 -0.340 0.000 0.975 143 F CB 1.583 40.246 39.000 -0.562 0.000 1.246 143 F HN 0.438 nan 8.300 nan 0.000 0.484 144 T N -4.146 110.475 114.554 0.112 0.000 3.252 144 T HA 0.121 4.471 4.350 -0.000 0.000 0.286 144 T C 1.045 175.766 174.700 0.035 0.000 1.013 144 T CA -0.024 62.136 62.100 0.099 0.000 0.914 144 T CB -0.257 68.648 68.868 0.063 0.000 1.131 144 T HN 0.382 nan 8.240 nan 0.000 0.529 145 S N 1.391 117.044 115.700 -0.079 0.000 2.374 145 S HA 0.091 4.561 4.470 -0.000 0.000 0.227 145 S C 0.184 174.535 174.600 -0.415 0.000 1.037 145 S CA 0.961 58.926 58.200 -0.392 0.000 1.024 145 S CB -0.351 62.342 63.200 -0.845 0.000 0.861 145 S HN 0.604 nan 8.310 nan 0.000 0.456 146 F N 0.287 120.200 119.950 -0.062 0.000 2.557 146 F HA 0.665 5.192 4.527 -0.000 0.000 0.336 146 F C 1.161 176.974 175.800 0.023 0.000 1.058 146 F CA -1.888 56.016 58.000 -0.161 0.000 0.988 146 F CB -0.307 38.332 39.000 -0.602 0.000 1.275 146 F HN 0.056 nan 8.300 nan 0.000 0.488 147 G N 0.418 109.380 108.800 0.271 0.000 2.699 147 G HA2 0.104 4.064 3.960 -0.000 0.000 0.246 147 G HA3 0.104 4.064 3.960 -0.000 0.000 0.246 147 G C 0.603 175.647 174.900 0.240 0.000 1.219 147 G CA -0.438 44.783 45.100 0.203 0.000 0.866 147 G HN 0.714 nan 8.290 nan 0.000 0.572 148 K N 0.091 120.595 120.400 0.173 0.000 2.280 148 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 148 K C 2.289 179.002 176.600 0.188 0.000 1.047 148 K CA 0.990 57.380 56.287 0.172 0.000 0.942 148 K CB 0.035 32.602 32.500 0.112 0.000 0.739 148 K HN 0.464 nan 8.250 nan 0.000 0.457 149 G N -0.349 108.551 108.800 0.166 0.000 3.088 149 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.212 149 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.212 149 G C 0.782 175.771 174.900 0.150 0.000 1.173 149 G CA -0.464 44.712 45.100 0.127 0.000 0.779 149 G HN 0.351 nan 8.290 nan 0.000 0.540 150 W N 0.550 121.885 121.300 0.059 0.000 2.379 150 W HA -0.133 4.527 4.660 -0.000 0.000 0.307 150 W C 2.174 178.711 176.519 0.030 0.000 1.200 150 W CA 1.608 58.954 57.345 0.001 0.000 1.297 150 W CB -0.115 29.335 29.460 -0.016 0.000 1.140 150 W HN 0.022 nan 8.180 nan 0.000 0.507 151 V N 1.350 121.535 119.914 0.452 0.000 2.332 151 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 151 V C 2.506 178.604 176.094 0.007 0.000 1.055 151 V CA 2.367 64.832 62.300 0.276 0.000 1.038 151 V CB -1.149 30.913 31.823 0.398 0.000 0.651 151 V HN 0.263 nan 8.190 nan 0.000 0.450 152 R N 0.934 121.451 120.500 0.028 0.000 2.094 152 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 152 R C 2.603 178.841 176.300 -0.103 0.000 1.137 152 R CA 2.427 58.516 56.100 -0.018 0.000 0.943 152 R CB -0.382 29.921 30.300 0.005 0.000 0.850 152 R HN 0.670 nan 8.270 nan 0.000 0.433 153 R N -0.281 120.114 120.500 -0.175 0.000 2.096 153 R HA -0.047 4.292 4.340 -0.000 0.000 0.235 153 R C 1.872 177.993 176.300 -0.299 0.000 1.127 153 R CA 1.657 57.620 56.100 -0.228 0.000 0.968 153 R CB -0.469 29.686 30.300 -0.243 0.000 0.861 153 R HN 0.147 nan 8.270 nan 0.000 0.440 154 V N 1.359 120.992 119.914 -0.469 0.000 2.591 154 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 154 V C 2.652 178.615 176.094 -0.219 0.000 1.053 154 V CA 1.504 63.535 62.300 -0.449 0.000 1.068 154 V CB -0.246 31.076 31.823 -0.835 0.000 0.689 154 V HN 0.547 nan 8.190 nan 0.000 0.462 155 A N -0.557 122.171 122.820 -0.155 0.000 1.933 155 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 155 A C 2.178 179.741 177.584 -0.035 0.000 1.175 155 A CA 1.746 53.749 52.037 -0.056 0.000 0.628 155 A CB -0.420 18.572 19.000 -0.014 0.000 0.814 155 A HN 0.602 nan 8.150 nan 0.000 0.444 156 Q N -0.338 119.430 119.800 -0.053 0.000 2.084 156 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 156 Q C 1.806 177.806 176.000 0.001 0.000 0.978 156 Q CA 1.482 57.269 55.803 -0.026 0.000 0.844 156 Q CB -0.239 28.468 28.738 -0.051 0.000 0.898 156 Q HN 0.634 nan 8.270 nan 0.000 0.426 157 N N 0.878 119.557 118.700 -0.035 0.000 2.120 157 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 157 N C 1.726 177.277 175.510 0.068 0.000 1.024 157 N CA 0.832 53.887 53.050 0.009 0.000 0.852 157 N CB -0.331 38.144 38.487 -0.020 0.000 1.003 157 N HN 0.213 nan 8.380 nan 0.000 0.424 158 L N 0.715 121.958 121.223 0.033 0.000 2.017 158 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 158 L C 1.988 178.892 176.870 0.057 0.000 1.073 158 L CA 1.030 55.898 54.840 0.047 0.000 0.745 158 L CB -0.234 41.840 42.059 0.025 0.000 0.894 158 L HN 0.063 nan 8.230 nan 0.000 0.432 159 I N -0.667 119.934 120.570 0.051 0.000 2.118 159 I HA -0.417 3.752 4.170 -0.000 0.000 0.241 159 I C 2.507 178.666 176.117 0.070 0.000 1.070 159 I CA 1.846 63.176 61.300 0.050 0.000 1.327 159 I CB -0.535 37.491 38.000 0.042 0.000 1.034 159 I HN 0.406 nan 8.210 nan 0.000 0.405 160 H N 0.938 120.010 119.070 0.004 0.000 2.319 160 H HA -0.196 4.360 4.556 -0.000 0.000 0.297 160 H C 2.119 177.457 175.328 0.017 0.000 1.097 160 H CA 2.031 58.084 56.048 0.008 0.000 1.285 160 H CB -0.067 29.698 29.762 0.006 0.000 1.368 160 H HN 0.341 nan 8.280 nan 0.000 0.495 161 A N -0.252 122.632 122.820 0.106 0.000 2.172 161 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 161 A C 2.406 179.988 177.584 -0.003 0.000 1.154 161 A CA 1.351 53.419 52.037 0.052 0.000 0.701 161 A CB -0.697 18.366 19.000 0.105 0.000 0.789 161 A HN 0.643 nan 8.150 nan 0.000 0.465 162 S N -0.862 114.833 115.700 -0.009 0.000 2.522 162 S HA 0.323 4.793 4.470 -0.000 0.000 0.227 162 S C 1.729 176.307 174.600 -0.036 0.000 0.986 162 S CA 0.813 59.007 58.200 -0.010 0.000 0.929 162 S CB -0.141 63.060 63.200 0.002 0.000 0.769 162 S HN 0.683 nan 8.310 nan 0.000 0.529 163 A N 2.369 125.141 122.820 -0.080 0.000 1.850 163 A HA 0.309 4.629 4.320 -0.000 0.000 0.212 163 A C 0.791 178.331 177.584 -0.074 0.000 1.208 163 A CA 0.853 52.837 52.037 -0.088 0.000 0.609 163 A CB -0.979 17.938 19.000 -0.139 0.000 0.860 163 A HN 0.850 nan 8.150 nan 0.000 0.448 164 D N 0.000 120.344 120.400 -0.094 0.000 6.856 164 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 164 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 164 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683