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 3bfw_1_A DATA FIRST_RESID 13 DATA SEQUENCE AKPcTVSTTN ATVDLGDLYS FSLMSAGAAS AWHDVALELT NcPVGTSRVT DATA SEQUENCE ASFSGAADST GYYKNQGTAQ NIQLELQDDS GNTLNTGATK TVQVDDSSQS DATA SEQUENCE AHFPLQVRAL TVNGGATQGT IQAVISITYT YS 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.596 177.584 0.020 0.000 1.274 13 A CA 0.000 52.064 52.037 0.045 0.000 0.836 13 A CB 0.000 19.042 19.000 0.069 0.000 0.831 14 K N 1.755 122.132 120.400 -0.038 0.000 2.295 14 K HA 0.478 4.797 4.320 -0.001 0.000 0.270 14 K C -2.360 174.063 176.600 -0.296 0.000 1.011 14 K CA -1.163 55.054 56.287 -0.116 0.000 0.953 14 K CB 0.335 32.772 32.500 -0.105 0.000 0.956 14 K HN 0.543 nan 8.250 nan 0.000 0.477 15 P HA 0.150 nan 4.420 nan 0.000 0.277 15 P C -0.372 176.416 177.300 -0.853 0.000 1.240 15 P CA -0.492 61.871 63.100 -1.228 0.000 0.798 15 P CB 0.840 32.113 31.700 -0.712 0.000 0.979 16 c N 0.609 118.611 118.600 -0.997 0.000 2.644 16 c HA 0.427 4.997 4.570 -0.001 0.000 0.330 16 c C 0.977 174.937 174.090 -0.218 0.000 1.606 16 c CA -0.010 56.111 56.329 -0.347 0.000 2.115 16 c CB -0.107 42.335 42.510 -0.113 0.000 1.990 16 c HN 0.507 nan 8.230 nan 0.000 0.581 17 T N 1.050 115.533 114.554 -0.118 0.000 2.771 17 T HA 0.374 4.724 4.350 -0.001 0.000 0.281 17 T C -0.415 174.253 174.700 -0.052 0.000 0.982 17 T CA -0.183 61.875 62.100 -0.070 0.000 0.978 17 T CB 0.981 69.817 68.868 -0.054 0.000 0.930 17 T HN 0.397 nan 8.240 nan 0.000 0.447 18 V N 3.758 123.661 119.914 -0.018 0.000 2.421 18 V HA 0.098 4.218 4.120 -0.001 0.000 0.271 18 V C 1.409 177.508 176.094 0.008 0.000 1.031 18 V CA 0.254 62.549 62.300 -0.008 0.000 1.032 18 V CB 0.941 32.816 31.823 0.086 0.000 1.009 18 V HN 1.059 nan 8.190 nan 0.000 0.477 19 S N 3.576 119.276 115.700 -0.001 0.000 2.404 19 S HA -0.028 4.442 4.470 -0.001 0.000 0.223 19 S C 1.171 175.799 174.600 0.046 0.000 1.040 19 S CA 0.624 58.837 58.200 0.020 0.000 0.957 19 S CB 0.192 63.403 63.200 0.018 0.000 0.826 19 S HN 0.788 nan 8.310 nan 0.000 0.491 20 T N 2.373 116.966 114.554 0.065 0.000 3.364 20 T HA 0.233 4.583 4.350 -0.001 0.000 0.323 20 T C 0.744 175.501 174.700 0.095 0.000 1.323 20 T CA -0.151 62.001 62.100 0.087 0.000 1.073 20 T CB 0.767 69.706 68.868 0.118 0.000 1.150 20 T HN 0.272 nan 8.240 nan 0.000 0.727 21 T N 2.454 117.050 114.554 0.071 0.000 2.812 21 T HA 0.013 4.363 4.350 -0.001 0.000 0.264 21 T C 0.950 175.681 174.700 0.052 0.000 1.042 21 T CA 0.798 62.937 62.100 0.065 0.000 1.140 21 T CB 0.089 68.984 68.868 0.046 0.000 0.870 21 T HN 0.452 nan 8.240 nan 0.000 0.445 22 N N 0.767 119.495 118.700 0.045 0.000 2.238 22 N HA 0.618 5.357 4.740 -0.001 0.000 0.302 22 N C -1.422 174.112 175.510 0.041 0.000 1.072 22 N CA -0.411 52.659 53.050 0.034 0.000 0.792 22 N CB 2.289 40.790 38.487 0.024 0.000 1.425 22 N HN 0.215 nan 8.380 nan 0.000 0.478 23 A N 1.086 123.926 122.820 0.034 0.000 2.446 23 A HA 0.527 4.847 4.320 -0.001 0.000 0.282 23 A C -0.655 176.942 177.584 0.021 0.000 1.102 23 A CA -0.544 51.517 52.037 0.040 0.000 0.737 23 A CB 0.781 19.816 19.000 0.060 0.000 1.212 23 A HN 0.421 nan 8.150 nan 0.000 0.434 24 T N 1.826 116.390 114.554 0.017 0.000 2.795 24 T HA 0.519 4.869 4.350 -0.001 0.000 0.282 24 T C -0.387 174.309 174.700 -0.007 0.000 0.980 24 T CA -0.234 61.864 62.100 -0.002 0.000 1.012 24 T CB 1.260 70.125 68.868 -0.005 0.000 0.936 24 T HN 0.458 nan 8.240 nan 0.000 0.457 25 V N 3.803 123.695 119.914 -0.037 0.000 2.350 25 V HA 0.297 4.417 4.120 -0.001 0.000 0.285 25 V C -0.298 175.705 176.094 -0.151 0.000 1.014 25 V CA -0.831 61.424 62.300 -0.075 0.000 0.831 25 V CB 1.438 33.217 31.823 -0.072 0.000 1.000 25 V HN 0.802 nan 8.190 nan 0.000 0.433 26 D N 4.447 124.748 120.400 -0.165 0.000 2.428 26 D HA 0.315 4.955 4.640 -0.001 0.000 0.221 26 D C 0.909 177.013 176.300 -0.326 0.000 1.123 26 D CA -0.206 53.691 54.000 -0.171 0.000 0.869 26 D CB 1.403 42.161 40.800 -0.071 0.000 1.032 26 D HN 0.416 nan 8.370 nan 0.000 0.506 27 L N 2.960 123.971 121.223 -0.353 0.000 2.376 27 L HA 0.155 4.495 4.340 -0.001 0.000 0.219 27 L C 1.716 178.520 176.870 -0.111 0.000 1.133 27 L CA 0.541 55.162 54.840 -0.366 0.000 0.816 27 L CB -0.796 41.121 42.059 -0.236 0.000 0.933 27 L HN 0.663 nan 8.230 nan 0.000 0.449 28 G N 0.392 109.138 108.800 -0.090 0.000 2.553 28 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 28 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 28 G C -0.768 174.089 174.900 -0.072 0.000 1.277 28 G CA -0.156 44.919 45.100 -0.042 0.000 0.910 28 G HN 0.323 nan 8.290 nan 0.000 0.576 29 D N 0.571 120.929 120.400 -0.069 0.000 2.232 29 D HA 0.604 5.243 4.640 -0.001 0.000 0.242 29 D C 0.345 176.534 176.300 -0.185 0.000 1.093 29 D CA -0.119 53.784 54.000 -0.161 0.000 0.845 29 D CB 1.149 41.835 40.800 -0.191 0.000 1.124 29 D HN 0.517 nan 8.370 nan 0.000 0.467 30 L N 2.742 123.804 121.223 -0.268 0.000 2.346 30 L HA 0.462 4.801 4.340 -0.001 0.000 0.276 30 L C -0.852 175.767 176.870 -0.418 0.000 1.006 30 L CA -1.077 53.623 54.840 -0.233 0.000 0.817 30 L CB 0.954 42.912 42.059 -0.168 0.000 1.272 30 L HN 0.341 nan 8.230 nan 0.000 0.421 31 Y N 0.167 120.243 120.300 -0.373 0.000 2.334 31 Y HA 0.066 4.616 4.550 -0.000 0.000 0.328 31 Y C 1.617 177.184 175.900 -0.554 0.000 1.130 31 Y CA -0.051 57.718 58.100 -0.550 0.000 1.163 31 Y CB 1.927 39.757 38.460 -1.051 0.000 1.207 31 Y HN 0.737 nan 8.280 nan 0.000 0.471 32 S N 2.029 117.607 115.700 -0.204 0.000 2.400 32 S HA -0.274 4.195 4.470 -0.001 0.000 0.232 32 S C 1.650 176.220 174.600 -0.049 0.000 1.025 32 S CA 1.544 59.684 58.200 -0.101 0.000 0.993 32 S CB -0.912 62.282 63.200 -0.009 0.000 0.808 32 S HN 0.737 nan 8.310 nan 0.000 0.478 33 F N 3.296 123.298 119.950 0.087 0.000 2.451 33 F HA 0.223 4.750 4.527 -0.000 0.000 0.299 33 F C 1.993 177.814 175.800 0.034 0.000 1.101 33 F CA 0.450 58.479 58.000 0.048 0.000 1.436 33 F CB -1.175 37.846 39.000 0.034 0.000 1.074 33 F HN 0.325 nan 8.300 nan 0.000 0.553 34 S N -0.509 115.099 115.700 -0.153 0.000 2.556 34 S HA 0.335 4.805 4.470 -0.001 0.000 0.216 34 S C 0.592 175.163 174.600 -0.048 0.000 0.970 34 S CA -0.227 57.960 58.200 -0.021 0.000 0.912 34 S CB -0.635 62.485 63.200 -0.134 0.000 0.790 34 S HN 0.455 nan 8.310 nan 0.000 0.504 35 L N 0.939 122.127 121.223 -0.059 0.000 3.313 35 L HA 0.479 4.819 4.340 -0.001 0.000 0.320 35 L C 1.169 178.027 176.870 -0.021 0.000 1.304 35 L CA 0.057 54.864 54.840 -0.055 0.000 0.920 35 L CB 0.468 42.474 42.059 -0.089 0.000 1.357 35 L HN 0.286 nan 8.230 nan 0.000 0.602 36 M N -0.971 118.637 119.600 0.014 0.000 2.429 36 M HA 0.178 4.658 4.480 -0.001 0.000 0.265 36 M C 0.635 176.945 176.300 0.017 0.000 1.120 36 M CA 0.967 56.283 55.300 0.027 0.000 1.173 36 M CB 0.669 33.304 32.600 0.059 0.000 1.343 36 M HN 0.208 nan 8.290 nan 0.000 0.464 37 S N 1.575 117.285 115.700 0.017 0.000 2.586 37 S HA 0.552 5.022 4.470 -0.001 0.000 0.274 37 S C -0.151 174.449 174.600 0.000 0.000 1.281 37 S CA -0.640 57.567 58.200 0.011 0.000 1.035 37 S CB 1.354 64.563 63.200 0.015 0.000 0.962 37 S HN 0.438 nan 8.310 nan 0.000 0.512 38 A N 1.378 124.200 122.820 0.003 0.000 2.520 38 A HA 0.503 4.822 4.320 -0.001 0.000 0.245 38 A C 1.481 179.063 177.584 -0.004 0.000 1.072 38 A CA 0.351 52.388 52.037 0.001 0.000 0.761 38 A CB -1.023 17.983 19.000 0.009 0.000 1.004 38 A HN 1.714 nan 8.150 nan 0.000 0.499 39 G N 0.882 109.672 108.800 -0.016 0.000 2.234 39 G HA2 0.145 4.105 3.960 -0.001 0.000 0.235 39 G HA3 0.145 4.105 3.960 -0.001 0.000 0.235 39 G C 0.686 175.553 174.900 -0.055 0.000 0.997 39 G CA 0.376 45.460 45.100 -0.027 0.000 0.623 39 G HN 2.232 nan 8.290 nan 0.000 0.514 40 A N 0.177 122.967 122.820 -0.050 0.000 2.483 40 A HA 0.849 5.168 4.320 -0.001 0.000 0.238 40 A C 0.755 178.274 177.584 -0.110 0.000 1.070 40 A CA 1.579 53.578 52.037 -0.063 0.000 0.770 40 A CB 0.489 19.464 19.000 -0.041 0.000 1.008 40 A HN 2.307 nan 8.150 nan 0.000 0.497 41 A N 1.032 123.770 122.820 -0.136 0.000 2.568 41 A HA 0.794 5.114 4.320 -0.001 0.000 0.291 41 A C 0.213 177.683 177.584 -0.191 0.000 1.159 41 A CA 0.086 52.004 52.037 -0.199 0.000 0.679 41 A CB 0.183 19.004 19.000 -0.298 0.000 1.285 41 A HN 2.084 nan 8.150 nan 0.000 0.428 42 S N 0.051 115.621 115.700 -0.217 0.000 2.671 42 S HA 0.765 5.235 4.470 -0.001 0.000 0.272 42 S C 0.625 175.096 174.600 -0.216 0.000 1.174 42 S CA 0.093 58.199 58.200 -0.155 0.000 1.004 42 S CB 0.814 63.957 63.200 -0.095 0.000 1.077 42 S HN 2.201 nan 8.310 nan 0.000 0.553 43 A N -0.546 122.203 122.820 -0.118 0.000 2.313 43 A HA 0.468 4.787 4.320 -0.001 0.000 0.261 43 A C -0.523 176.966 177.584 -0.159 0.000 1.090 43 A CA -0.792 51.154 52.037 -0.153 0.000 0.807 43 A CB -0.318 18.613 19.000 -0.116 0.000 1.055 43 A HN 0.792 nan 8.150 nan 0.000 0.492 44 W N 0.176 121.426 121.300 -0.082 0.000 2.218 44 W HA 0.370 5.029 4.660 -0.001 0.000 0.326 44 W C 0.362 176.775 176.519 -0.176 0.000 1.276 44 W CA 0.406 57.722 57.345 -0.047 0.000 1.210 44 W CB 0.604 30.043 29.460 -0.035 0.000 1.143 44 W HN 0.529 nan 8.180 nan 0.000 0.563 45 H N 2.506 121.765 119.070 0.315 0.000 2.589 45 H HA 0.117 4.672 4.556 -0.000 0.000 0.335 45 H C -0.551 174.868 175.328 0.151 0.000 1.019 45 H CA -0.749 55.402 56.048 0.171 0.000 1.213 45 H CB 1.303 31.128 29.762 0.104 0.000 1.472 45 H HN 0.295 nan 8.280 nan 0.000 0.508 46 D N 2.536 123.041 120.400 0.175 0.000 2.424 46 D HA 0.093 4.733 4.640 -0.001 0.000 0.244 46 D C -0.150 176.226 176.300 0.127 0.000 1.134 46 D CA 0.419 54.490 54.000 0.117 0.000 0.881 46 D CB 2.233 43.075 40.800 0.070 0.000 1.191 46 D HN 0.109 nan 8.370 nan 0.000 0.445 47 V N 0.991 120.972 119.914 0.112 0.000 2.668 47 V HA 0.603 4.722 4.120 -0.001 0.000 0.304 47 V C -1.427 174.743 176.094 0.127 0.000 1.071 47 V CA -0.451 61.916 62.300 0.113 0.000 0.894 47 V CB 1.666 33.554 31.823 0.109 0.000 1.008 47 V HN 0.633 nan 8.190 nan 0.000 0.425 48 A N 7.175 130.075 122.820 0.134 0.000 2.355 48 A HA 0.910 5.230 4.320 -0.001 0.000 0.317 48 A C -1.274 176.432 177.584 0.203 0.000 1.094 48 A CA -0.667 51.474 52.037 0.173 0.000 0.764 48 A CB 1.499 20.585 19.000 0.144 0.000 1.230 48 A HN 0.913 nan 8.150 nan 0.000 0.448 49 L N 2.251 123.645 121.223 0.285 0.000 2.305 49 L HA 0.482 4.822 4.340 -0.001 0.000 0.284 49 L C -0.319 176.730 176.870 0.298 0.000 1.013 49 L CA -0.191 54.824 54.840 0.293 0.000 0.819 49 L CB 1.569 43.831 42.059 0.339 0.000 1.227 49 L HN 0.785 nan 8.230 nan 0.000 0.417 50 E N 4.061 124.365 120.200 0.173 0.000 2.238 50 E HA 0.683 5.033 4.350 -0.001 0.000 0.267 50 E C -1.409 175.156 176.600 -0.059 0.000 0.887 50 E CA -0.849 55.593 56.400 0.069 0.000 0.769 50 E CB 2.812 32.606 29.700 0.156 0.000 1.187 50 E HN 0.262 nan 8.360 nan 0.000 0.416 51 L N 1.463 122.576 121.223 -0.183 0.000 2.354 51 L HA 0.585 4.925 4.340 -0.001 0.000 0.269 51 L C 0.123 176.895 176.870 -0.163 0.000 1.005 51 L CA -0.427 54.311 54.840 -0.170 0.000 0.819 51 L CB 2.035 43.990 42.059 -0.175 0.000 1.311 51 L HN 0.724 nan 8.230 nan 0.000 0.423 52 T N -2.819 111.673 114.554 -0.102 0.000 2.804 52 T HA 0.448 4.797 4.350 -0.001 0.000 0.290 52 T C -0.087 174.571 174.700 -0.071 0.000 1.099 52 T CA -0.841 61.212 62.100 -0.078 0.000 1.011 52 T CB 1.341 70.183 68.868 -0.042 0.000 1.291 52 T HN 0.516 nan 8.240 nan 0.000 0.523 53 N N -0.741 117.926 118.700 -0.055 0.000 2.716 53 N HA -0.158 4.582 4.740 -0.001 0.000 0.250 53 N C -0.398 175.067 175.510 -0.075 0.000 1.033 53 N CA 0.548 53.564 53.050 -0.055 0.000 0.727 53 N CB -2.072 36.383 38.487 -0.052 0.000 0.950 53 N HN 0.745 nan 8.380 nan 0.000 0.541 54 c N 1.354 119.910 118.600 -0.073 0.000 2.651 54 c HA 0.187 4.757 4.570 -0.001 0.000 0.410 54 c C -1.163 172.887 174.090 -0.068 0.000 1.372 54 c CA -0.897 55.383 56.329 -0.081 0.000 1.707 54 c CB -0.108 42.372 42.510 -0.050 0.000 2.501 54 c HN 0.281 nan 8.230 nan 0.000 0.598 55 P HA 0.143 nan 4.420 nan 0.000 0.269 55 P C -0.249 177.027 177.300 -0.040 0.000 1.215 55 P CA -0.117 62.946 63.100 -0.062 0.000 0.780 55 P CB 0.240 31.894 31.700 -0.077 0.000 0.898 56 V N -0.168 119.729 119.914 -0.029 0.000 2.673 56 V HA 0.440 4.560 4.120 -0.001 0.000 0.303 56 V C 1.355 177.441 176.094 -0.014 0.000 1.046 56 V CA 0.674 62.963 62.300 -0.018 0.000 1.126 56 V CB -0.383 31.431 31.823 -0.015 0.000 0.934 56 V HN 0.978 nan 8.190 nan 0.000 0.487 57 G N 3.162 111.958 108.800 -0.006 0.000 2.284 57 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 57 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 57 G C 0.338 175.244 174.900 0.010 0.000 1.009 57 G CA 0.002 45.102 45.100 0.000 0.000 0.625 57 G HN 1.115 nan 8.290 nan 0.000 0.501 58 T N 2.067 116.626 114.554 0.008 0.000 2.727 58 T HA 0.541 4.890 4.350 -0.001 0.000 0.298 58 T C 1.165 175.888 174.700 0.039 0.000 0.942 58 T CA 0.596 62.716 62.100 0.034 0.000 0.997 58 T CB 1.314 70.193 68.868 0.017 0.000 0.917 58 T HN 0.863 nan 8.240 nan 0.000 0.487 59 S N 3.314 119.041 115.700 0.046 0.000 2.578 59 S HA 0.310 4.780 4.470 -0.001 0.000 0.228 59 S C 0.575 175.194 174.600 0.032 0.000 1.022 59 S CA -0.613 57.604 58.200 0.029 0.000 0.967 59 S CB 0.548 63.758 63.200 0.018 0.000 0.914 59 S HN 0.509 nan 8.310 nan 0.000 0.515 60 R N 0.578 121.113 120.500 0.058 0.000 2.628 60 R HA 0.715 5.054 4.340 -0.001 0.000 0.288 60 R C -1.895 174.440 176.300 0.059 0.000 0.980 60 R CA -0.620 55.506 56.100 0.043 0.000 0.891 60 R CB 2.489 32.809 30.300 0.034 0.000 1.188 60 R HN 0.096 nan 8.270 nan 0.000 0.450 61 V N 1.853 121.780 119.914 0.021 0.000 2.487 61 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 61 V C -0.336 175.832 176.094 0.124 0.000 1.028 61 V CA -0.660 61.624 62.300 -0.026 0.000 0.860 61 V CB 2.055 33.893 31.823 0.026 0.000 0.991 61 V HN 0.748 nan 8.190 nan 0.000 0.427 62 T N 4.428 118.987 114.554 0.010 0.000 2.770 62 T HA 0.676 5.026 4.350 -0.001 0.000 0.283 62 T C 0.071 174.747 174.700 -0.039 0.000 0.988 62 T CA -0.220 61.922 62.100 0.069 0.000 0.957 62 T CB 1.437 70.302 68.868 -0.005 0.000 0.930 62 T HN 0.902 nan 8.240 nan 0.000 0.443 63 A N 2.925 125.663 122.820 -0.136 0.000 2.290 63 A HA 0.701 5.020 4.320 -0.001 0.000 0.310 63 A C 0.190 177.374 177.584 -0.666 0.000 1.202 63 A CA -0.610 51.047 52.037 -0.632 0.000 0.837 63 A CB 0.637 18.879 19.000 -1.263 0.000 1.139 63 A HN 0.662 nan 8.150 nan 0.000 0.509 64 S N 1.630 116.909 115.700 -0.702 0.000 2.474 64 S HA 0.594 5.064 4.470 -0.001 0.000 0.321 64 S C -0.871 173.391 174.600 -0.564 0.000 1.080 64 S CA -0.167 57.762 58.200 -0.452 0.000 1.106 64 S CB 0.065 63.113 63.200 -0.254 0.000 0.984 64 S HN 0.466 nan 8.310 nan 0.000 0.464 65 F N 2.423 122.312 119.950 -0.101 0.000 2.394 65 F HA 0.550 5.076 4.527 -0.000 0.000 0.340 65 F C 1.009 176.822 175.800 0.022 0.000 1.105 65 F CA -0.464 57.507 58.000 -0.049 0.000 1.124 65 F CB 1.292 40.310 39.000 0.030 0.000 1.145 65 F HN 0.483 nan 8.300 nan 0.000 0.505 66 S N 1.421 117.231 115.700 0.184 0.000 2.575 66 S HA 0.944 5.414 4.470 -0.001 0.000 0.278 66 S C -0.729 173.993 174.600 0.202 0.000 1.139 66 S CA -0.610 57.689 58.200 0.164 0.000 0.954 66 S CB 1.688 64.917 63.200 0.049 0.000 1.054 66 S HN 1.176 nan 8.310 nan 0.000 0.483 67 G N 0.503 109.483 108.800 0.300 0.000 2.579 67 G HA2 0.697 4.657 3.960 -0.001 0.000 0.292 67 G HA3 0.697 4.657 3.960 -0.001 0.000 0.292 67 G C -0.740 174.325 174.900 0.274 0.000 1.484 67 G CA -0.325 44.957 45.100 0.303 0.000 0.813 67 G HN 1.365 nan 8.290 nan 0.000 0.515 68 A N -0.208 122.729 122.820 0.195 0.000 2.491 68 A HA 0.665 4.985 4.320 -0.001 0.000 0.261 68 A C 0.817 178.477 177.584 0.126 0.000 1.101 68 A CA 0.863 52.972 52.037 0.121 0.000 0.772 68 A CB -0.089 18.960 19.000 0.083 0.000 1.043 68 A HN 2.161 nan 8.150 nan 0.000 0.501 69 A N 3.348 126.184 122.820 0.027 0.000 2.340 69 A HA 0.687 5.007 4.320 -0.001 0.000 0.331 69 A C -0.103 177.468 177.584 -0.021 0.000 1.140 69 A CA -0.444 51.566 52.037 -0.045 0.000 0.801 69 A CB 0.712 19.611 19.000 -0.168 0.000 1.234 69 A HN 0.924 nan 8.150 nan 0.000 0.469 70 D N 0.090 120.484 120.400 -0.009 0.000 2.539 70 D HA 0.325 4.965 4.640 -0.001 0.000 0.276 70 D C 1.326 177.611 176.300 -0.024 0.000 1.206 70 D CA 0.217 54.216 54.000 -0.002 0.000 1.081 70 D CB 0.083 40.896 40.800 0.022 0.000 1.142 70 D HN 0.414 nan 8.370 nan 0.000 0.595 71 S N -1.736 113.955 115.700 -0.015 0.000 2.465 71 S HA -0.234 4.236 4.470 -0.001 0.000 0.241 71 S C 1.753 176.330 174.600 -0.038 0.000 1.000 71 S CA 1.563 59.747 58.200 -0.026 0.000 0.964 71 S CB -1.490 61.702 63.200 -0.013 0.000 0.763 71 S HN 0.718 nan 8.310 nan 0.000 0.512 72 T N -2.979 111.561 114.554 -0.023 0.000 3.055 72 T HA 0.442 4.792 4.350 -0.001 0.000 0.265 72 T C 1.759 176.349 174.700 -0.185 0.000 1.111 72 T CA 1.103 63.183 62.100 -0.033 0.000 1.118 72 T CB -0.428 68.502 68.868 0.104 0.000 0.909 72 T HN 1.171 nan 8.240 nan 0.000 0.501 73 G N -0.081 108.602 108.800 -0.195 0.000 2.284 73 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 73 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 73 G C -0.028 174.635 174.900 -0.395 0.000 1.009 73 G CA -0.112 44.795 45.100 -0.321 0.000 0.625 73 G HN 0.560 nan 8.290 nan 0.000 0.501 74 Y N 0.178 120.392 120.300 -0.144 0.000 2.240 74 Y HA 0.608 5.158 4.550 -0.001 0.000 0.341 74 Y C 0.983 176.753 175.900 -0.216 0.000 1.326 74 Y CA -0.773 57.218 58.100 -0.181 0.000 1.569 74 Y CB 0.083 38.515 38.460 -0.047 0.000 1.426 74 Y HN 0.158 nan 8.280 nan 0.000 0.587 75 Y N 0.934 121.348 120.300 0.189 0.000 2.465 75 Y HA 0.093 4.642 4.550 -0.002 0.000 0.331 75 Y C 0.665 176.605 175.900 0.067 0.000 1.102 75 Y CA -0.405 57.749 58.100 0.091 0.000 1.358 75 Y CB 0.214 38.713 38.460 0.066 0.000 1.213 75 Y HN 0.292 nan 8.280 nan 0.000 0.525 76 K N 2.865 123.370 120.400 0.174 0.000 2.382 76 K HA -0.009 4.311 4.320 -0.001 0.000 0.275 76 K C -0.155 176.497 176.600 0.087 0.000 1.009 76 K CA -0.440 55.908 56.287 0.102 0.000 0.970 76 K CB 0.382 32.922 32.500 0.068 0.000 0.934 76 K HN 0.685 nan 8.250 nan 0.000 0.479 77 N N 3.197 121.927 118.700 0.050 0.000 2.411 77 N HA -0.011 4.728 4.740 -0.001 0.000 0.259 77 N C 0.010 175.529 175.510 0.015 0.000 1.103 77 N CA 0.017 53.081 53.050 0.024 0.000 0.954 77 N CB 1.037 39.525 38.487 0.002 0.000 1.085 77 N HN 0.457 nan 8.380 nan 0.000 0.485 78 Q N 1.774 121.581 119.800 0.011 0.000 2.444 78 Q HA 0.179 4.519 4.340 -0.001 0.000 0.206 78 Q C 0.756 176.753 176.000 -0.006 0.000 0.948 78 Q CA -0.018 55.788 55.803 0.006 0.000 0.946 78 Q CB 0.032 28.774 28.738 0.006 0.000 1.027 78 Q HN 0.695 nan 8.270 nan 0.000 0.513 79 G N 0.277 109.069 108.800 -0.012 0.000 2.510 79 G HA2 0.222 4.182 3.960 -0.001 0.000 0.280 79 G HA3 0.222 4.182 3.960 -0.001 0.000 0.280 79 G C 0.864 175.752 174.900 -0.019 0.000 1.386 79 G CA 0.275 45.363 45.100 -0.021 0.000 1.047 79 G HN 0.230 nan 8.290 nan 0.000 0.527 80 T N -2.623 111.917 114.554 -0.025 0.000 3.067 80 T HA 0.377 4.727 4.350 -0.001 0.000 0.257 80 T C 1.289 175.974 174.700 -0.026 0.000 1.105 80 T CA 0.704 62.790 62.100 -0.022 0.000 1.104 80 T CB -0.082 68.772 68.868 -0.023 0.000 0.925 80 T HN 0.828 nan 8.240 nan 0.000 0.498 81 A N 2.678 125.477 122.820 -0.034 0.000 2.522 81 A HA 0.392 4.712 4.320 -0.001 0.000 0.256 81 A C 0.388 177.954 177.584 -0.029 0.000 1.086 81 A CA -0.368 51.645 52.037 -0.039 0.000 0.763 81 A CB 0.105 19.072 19.000 -0.055 0.000 1.024 81 A HN 0.375 nan 8.150 nan 0.000 0.502 82 Q N 1.490 121.275 119.800 -0.025 0.000 2.221 82 Q HA 0.231 4.571 4.340 -0.001 0.000 0.242 82 Q C 0.057 176.045 176.000 -0.019 0.000 0.940 82 Q CA -0.393 55.400 55.803 -0.017 0.000 0.896 82 Q CB 0.600 29.330 28.738 -0.012 0.000 1.226 82 Q HN 0.804 nan 8.270 nan 0.000 0.463 83 N N 0.170 118.863 118.700 -0.011 0.000 2.740 83 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 83 N C -1.028 174.470 175.510 -0.021 0.000 1.062 83 N CA 0.698 53.742 53.050 -0.010 0.000 0.704 83 N CB -0.752 37.728 38.487 -0.011 0.000 0.968 83 N HN 0.389 nan 8.380 nan 0.000 0.547 84 I N 0.470 121.027 120.570 -0.022 0.000 2.533 84 I HA 0.298 4.468 4.170 -0.001 0.000 0.290 84 I C 0.205 176.310 176.117 -0.019 0.000 1.056 84 I CA -0.339 60.938 61.300 -0.037 0.000 1.057 84 I CB 2.153 40.123 38.000 -0.050 0.000 1.240 84 I HN -0.055 nan 8.210 nan 0.000 0.423 85 Q N 4.454 124.233 119.800 -0.035 0.000 2.458 85 Q HA 0.687 5.026 4.340 -0.001 0.000 0.282 85 Q C -1.234 174.742 176.000 -0.040 0.000 1.106 85 Q CA -0.620 55.184 55.803 0.000 0.000 0.814 85 Q CB 2.731 31.491 28.738 0.035 0.000 1.425 85 Q HN 0.309 nan 8.270 nan 0.000 0.437 86 L N 1.166 122.419 121.223 0.050 0.000 2.346 86 L HA 0.550 4.889 4.340 -0.001 0.000 0.276 86 L C -0.533 176.427 176.870 0.149 0.000 1.006 86 L CA -0.381 54.489 54.840 0.050 0.000 0.817 86 L CB 1.599 43.703 42.059 0.076 0.000 1.272 86 L HN 0.769 nan 8.230 nan 0.000 0.421 87 E N 2.871 123.101 120.200 0.050 0.000 2.210 87 E HA 0.527 4.876 4.350 -0.001 0.000 0.266 87 E C -1.746 175.015 176.600 0.268 0.000 0.883 87 E CA -0.749 55.749 56.400 0.164 0.000 0.761 87 E CB 2.458 32.100 29.700 -0.095 0.000 1.156 87 E HN 0.416 nan 8.360 nan 0.000 0.412 88 L N 3.629 125.043 121.223 0.318 0.000 2.313 88 L HA 0.457 4.796 4.340 -0.001 0.000 0.283 88 L C -1.200 175.737 176.870 0.111 0.000 1.013 88 L CA 0.015 54.961 54.840 0.176 0.000 0.816 88 L CB 1.492 43.568 42.059 0.027 0.000 1.236 88 L HN 0.654 nan 8.230 nan 0.000 0.419 89 Q N 1.850 121.677 119.800 0.044 0.000 2.456 89 Q HA 0.404 4.744 4.340 -0.001 0.000 0.283 89 Q C -1.438 174.483 176.000 -0.132 0.000 1.084 89 Q CA -0.995 54.768 55.803 -0.067 0.000 0.801 89 Q CB 2.396 31.046 28.738 -0.148 0.000 1.434 89 Q HN 0.795 nan 8.270 nan 0.000 0.419 90 D N -0.794 119.542 120.400 -0.107 0.000 2.423 90 D HA 0.055 4.694 4.640 -0.001 0.000 0.255 90 D C -0.107 176.121 176.300 -0.121 0.000 1.174 90 D CA -0.357 53.608 54.000 -0.058 0.000 1.008 90 D CB 0.514 41.321 40.800 0.012 0.000 1.101 90 D HN 0.303 nan 8.370 nan 0.000 0.516 91 D N -1.318 119.034 120.400 -0.080 0.000 2.371 91 D HA 0.021 4.660 4.640 -0.001 0.000 0.234 91 D C 0.630 176.862 176.300 -0.113 0.000 1.049 91 D CA 0.489 54.417 54.000 -0.119 0.000 0.907 91 D CB -0.040 40.719 40.800 -0.069 0.000 0.891 91 D HN 0.213 nan 8.370 nan 0.000 0.531 92 S N -1.482 114.164 115.700 -0.089 0.000 2.539 92 S HA 0.308 4.777 4.470 -0.001 0.000 0.221 92 S C 1.522 176.074 174.600 -0.079 0.000 0.987 92 S CA 0.330 58.490 58.200 -0.067 0.000 0.929 92 S CB 1.102 64.284 63.200 -0.030 0.000 0.832 92 S HN 0.374 nan 8.310 nan 0.000 0.492 93 G N 2.344 111.067 108.800 -0.127 0.000 2.157 93 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.239 93 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.239 93 G C -0.370 174.501 174.900 -0.048 0.000 0.982 93 G CA -0.553 44.477 45.100 -0.117 0.000 0.650 93 G HN 0.432 nan 8.290 nan 0.000 0.527 94 N N 1.504 120.180 118.700 -0.040 0.000 2.419 94 N HA 0.397 5.137 4.740 -0.001 0.000 0.264 94 N C 0.237 175.749 175.510 0.004 0.000 1.031 94 N CA 0.184 53.232 53.050 -0.003 0.000 0.951 94 N CB 1.147 39.637 38.487 0.004 0.000 1.101 94 N HN 0.162 nan 8.380 nan 0.000 0.488 95 T N 2.286 116.868 114.554 0.046 0.000 2.916 95 T HA 0.176 4.525 4.350 -0.001 0.000 0.303 95 T C 0.865 175.576 174.700 0.019 0.000 1.025 95 T CA 0.056 62.204 62.100 0.081 0.000 1.142 95 T CB 0.313 69.268 68.868 0.145 0.000 0.947 95 T HN 0.227 nan 8.240 nan 0.000 0.544 96 L N 4.345 125.562 121.223 -0.010 0.000 2.581 96 L HA 0.327 4.666 4.340 -0.001 0.000 0.241 96 L C 0.682 177.552 176.870 0.000 0.000 1.265 96 L CA -0.544 54.235 54.840 -0.102 0.000 0.954 96 L CB -0.099 41.695 42.059 -0.441 0.000 1.269 96 L HN 0.616 nan 8.230 nan 0.000 0.475 97 N N 0.085 118.769 118.700 -0.027 0.000 2.263 97 N HA 0.052 4.792 4.740 -0.001 0.000 0.239 97 N C 0.473 175.924 175.510 -0.098 0.000 1.317 97 N CA -0.049 52.880 53.050 -0.202 0.000 0.909 97 N CB 0.510 38.834 38.487 -0.272 0.000 1.171 97 N HN 0.215 nan 8.380 nan 0.000 0.492 98 T N -0.753 113.631 114.554 -0.283 0.000 2.934 98 T HA 0.211 4.560 4.350 -0.001 0.000 0.306 98 T C 1.200 175.919 174.700 0.032 0.000 1.042 98 T CA 1.170 63.279 62.100 0.015 0.000 1.145 98 T CB -0.519 68.331 68.868 -0.030 0.000 0.982 98 T HN 0.690 nan 8.240 nan 0.000 0.544 99 G N 2.779 111.639 108.800 0.100 0.000 2.241 99 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.244 99 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.244 99 G C 0.391 175.341 174.900 0.084 0.000 0.998 99 G CA 0.088 45.224 45.100 0.060 0.000 0.621 99 G HN 1.327 nan 8.290 nan 0.000 0.519 100 A N 0.291 123.192 122.820 0.135 0.000 2.366 100 A HA 0.751 5.071 4.320 -0.001 0.000 0.249 100 A C 0.791 178.531 177.584 0.261 0.000 1.084 100 A CA 1.446 53.578 52.037 0.158 0.000 0.794 100 A CB 0.396 19.470 19.000 0.125 0.000 1.034 100 A HN 1.929 nan 8.150 nan 0.000 0.491 101 T N -0.914 113.761 114.554 0.200 0.000 2.906 101 T HA 0.715 5.064 4.350 -0.001 0.000 0.295 101 T C -0.810 174.029 174.700 0.231 0.000 1.075 101 T CA -0.843 61.364 62.100 0.178 0.000 1.005 101 T CB 1.624 70.531 68.868 0.066 0.000 1.136 101 T HN 0.786 nan 8.240 nan 0.000 0.498 102 K N 1.026 121.580 120.400 0.257 0.000 2.513 102 K HA 0.543 4.863 4.320 -0.001 0.000 0.251 102 K C -1.453 175.363 176.600 0.361 0.000 0.939 102 K CA -0.517 55.966 56.287 0.326 0.000 0.793 102 K CB 2.163 34.957 32.500 0.490 0.000 1.241 102 K HN 0.790 nan 8.250 nan 0.000 0.431 103 T N 3.055 117.757 114.554 0.247 0.000 2.779 103 T HA 0.433 4.783 4.350 -0.001 0.000 0.280 103 T C -0.626 174.127 174.700 0.088 0.000 0.987 103 T CA -0.694 61.516 62.100 0.183 0.000 0.966 103 T CB 1.125 70.050 68.868 0.095 0.000 0.933 103 T HN 0.423 nan 8.240 nan 0.000 0.442 104 V N 1.222 121.118 119.914 -0.029 0.000 2.960 104 V HA 0.670 4.790 4.120 -0.001 0.000 0.315 104 V C -0.702 175.313 176.094 -0.131 0.000 1.087 104 V CA -1.170 61.020 62.300 -0.184 0.000 0.982 104 V CB 2.003 33.499 31.823 -0.544 0.000 1.039 104 V HN 0.612 nan 8.190 nan 0.000 0.437 105 Q N 1.509 121.247 119.800 -0.102 0.000 2.261 105 Q HA 0.514 4.854 4.340 -0.001 0.000 0.252 105 Q C -0.407 175.550 176.000 -0.073 0.000 0.915 105 Q CA -0.426 55.340 55.803 -0.061 0.000 0.915 105 Q CB 2.063 30.779 28.738 -0.035 0.000 1.204 105 Q HN 0.738 nan 8.270 nan 0.000 0.421 106 V N 2.322 122.208 119.914 -0.046 0.000 2.637 106 V HA -0.051 4.069 4.120 -0.001 0.000 0.296 106 V C 0.316 176.393 176.094 -0.028 0.000 1.046 106 V CA -0.236 62.037 62.300 -0.046 0.000 1.066 106 V CB 1.035 32.847 31.823 -0.018 0.000 0.968 106 V HN 0.644 nan 8.190 nan 0.000 0.483 107 D N 3.564 123.951 120.400 -0.022 0.000 2.422 107 D HA 0.059 4.698 4.640 -0.001 0.000 0.227 107 D C 1.089 177.388 176.300 -0.001 0.000 1.190 107 D CA -0.498 53.504 54.000 0.003 0.000 0.905 107 D CB 0.766 41.590 40.800 0.040 0.000 1.034 107 D HN 0.683 nan 8.370 nan 0.000 0.507 108 D N 1.561 121.959 120.400 -0.003 0.000 2.378 108 D HA -0.183 4.456 4.640 -0.001 0.000 0.222 108 D C 1.165 177.464 176.300 -0.001 0.000 0.980 108 D CA 0.567 54.565 54.000 -0.004 0.000 0.907 108 D CB -0.086 40.712 40.800 -0.004 0.000 0.899 108 D HN 0.324 nan 8.370 nan 0.000 0.527 109 S N 0.076 115.778 115.700 0.003 0.000 2.470 109 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 109 S C 1.755 176.360 174.600 0.008 0.000 1.006 109 S CA 0.675 58.878 58.200 0.005 0.000 0.934 109 S CB -0.139 63.065 63.200 0.006 0.000 0.778 109 S HN 0.317 nan 8.310 nan 0.000 0.517 110 S N -0.999 114.709 115.700 0.013 0.000 2.733 110 S HA 0.314 4.783 4.470 -0.001 0.000 0.247 110 S C 0.079 174.682 174.600 0.004 0.000 1.043 110 S CA -0.172 58.038 58.200 0.017 0.000 1.066 110 S CB -0.038 63.188 63.200 0.043 0.000 1.045 110 S HN 0.216 nan 8.310 nan 0.000 0.586 111 Q N 1.511 121.307 119.800 -0.007 0.000 2.478 111 Q HA -0.137 4.202 4.340 -0.001 0.000 0.286 111 Q C -0.059 175.913 176.000 -0.046 0.000 1.299 111 Q CA 1.024 56.812 55.803 -0.025 0.000 0.826 111 Q CB -2.481 26.242 28.738 -0.025 0.000 1.199 111 Q HN 0.951 nan 8.270 nan 0.000 0.451 112 S N -2.435 113.229 115.700 -0.059 0.000 2.661 112 S HA 0.955 5.424 4.470 -0.001 0.000 0.285 112 S C -0.680 173.768 174.600 -0.253 0.000 1.138 112 S CA -0.494 57.611 58.200 -0.157 0.000 0.855 112 S CB 2.699 65.814 63.200 -0.142 0.000 1.136 112 S HN 0.758 nan 8.310 nan 0.000 0.484 113 A N 1.211 123.755 122.820 -0.459 0.000 2.449 113 A HA 0.815 5.135 4.320 -0.001 0.000 0.302 113 A C -1.222 175.935 177.584 -0.711 0.000 1.048 113 A CA -0.733 51.038 52.037 -0.444 0.000 0.708 113 A CB 1.137 19.984 19.000 -0.256 0.000 1.274 113 A HN 0.903 nan 8.150 nan 0.000 0.410 114 H N 0.473 119.415 119.070 -0.213 0.000 2.806 114 H HA 0.493 5.048 4.556 -0.000 0.000 0.367 114 H C -1.883 173.285 175.328 -0.267 0.000 1.136 114 H CA -0.469 55.505 56.048 -0.124 0.000 1.178 114 H CB 1.803 31.531 29.762 -0.057 0.000 1.718 114 H HN 0.528 nan 8.280 nan 0.000 0.540 115 F N 3.521 123.572 119.950 0.168 0.000 2.443 115 F HA 0.219 4.747 4.527 0.001 0.000 0.369 115 F C -2.113 173.770 175.800 0.138 0.000 1.090 115 F CA -1.975 56.120 58.000 0.158 0.000 1.129 115 F CB 1.682 40.806 39.000 0.207 0.000 1.367 115 F HN 0.171 nan 8.300 nan 0.000 0.465 116 P HA 0.214 nan 4.420 nan 0.000 0.279 116 P C -0.736 176.631 177.300 0.112 0.000 1.318 116 P CA 0.321 63.498 63.100 0.127 0.000 0.819 116 P CB 0.939 32.671 31.700 0.053 0.000 0.927 117 L N 2.792 124.083 121.223 0.113 0.000 2.271 117 L HA 0.584 4.924 4.340 -0.001 0.000 0.265 117 L C 0.534 177.416 176.870 0.020 0.000 1.013 117 L CA -1.037 53.838 54.840 0.059 0.000 0.820 117 L CB 1.528 43.641 42.059 0.091 0.000 1.352 117 L HN 0.208 nan 8.230 nan 0.000 0.443 118 Q N 0.860 120.648 119.800 -0.020 0.000 2.359 118 Q HA 0.633 4.973 4.340 -0.001 0.000 0.274 118 Q C -1.505 174.656 176.000 0.269 0.000 1.074 118 Q CA -0.574 55.250 55.803 0.035 0.000 0.810 118 Q CB 3.395 31.904 28.738 -0.381 0.000 1.342 118 Q HN 0.333 nan 8.270 nan 0.000 0.427 119 V N 2.333 122.515 119.914 0.446 0.000 2.789 119 V HA 0.701 4.820 4.120 -0.001 0.000 0.311 119 V C -0.493 175.806 176.094 0.341 0.000 1.073 119 V CA -0.742 61.785 62.300 0.378 0.000 0.921 119 V CB 2.462 34.382 31.823 0.162 0.000 1.009 119 V HN 0.829 nan 8.190 nan 0.000 0.426 120 R N 2.998 123.536 120.500 0.062 0.000 2.734 120 R HA 0.916 5.256 4.340 -0.001 0.000 0.271 120 R C -1.251 174.917 176.300 -0.219 0.000 1.021 120 R CA -0.714 55.255 56.100 -0.218 0.000 0.893 120 R CB 2.012 31.798 30.300 -0.857 0.000 1.244 120 R HN 0.796 nan 8.270 nan 0.000 0.464 121 A N 2.420 125.110 122.820 -0.216 0.000 2.312 121 A HA 0.790 5.110 4.320 -0.001 0.000 0.326 121 A C -0.477 176.966 177.584 -0.236 0.000 1.172 121 A CA -0.897 51.029 52.037 -0.185 0.000 0.821 121 A CB 0.815 19.732 19.000 -0.139 0.000 1.166 121 A HN 0.787 nan 8.150 nan 0.000 0.493 122 L N -0.761 120.327 121.223 -0.225 0.000 2.469 122 L HA 0.876 5.215 4.340 -0.001 0.000 0.256 122 L C -0.578 176.196 176.870 -0.160 0.000 1.006 122 L CA -0.571 54.132 54.840 -0.228 0.000 0.832 122 L CB 2.157 44.021 42.059 -0.324 0.000 1.421 122 L HN 0.511 nan 8.230 nan 0.000 0.410 123 T N 0.768 115.251 114.554 -0.118 0.000 2.842 123 T HA 0.406 4.756 4.350 -0.001 0.000 0.308 123 T C 0.841 175.515 174.700 -0.042 0.000 1.041 123 T CA -0.324 61.736 62.100 -0.067 0.000 0.964 123 T CB 1.006 69.842 68.868 -0.053 0.000 0.972 123 T HN 0.516 nan 8.240 nan 0.000 0.460 124 V N 4.855 124.763 119.914 -0.011 0.000 2.343 124 V HA -0.072 4.048 4.120 -0.001 0.000 0.247 124 V C 2.014 178.123 176.094 0.024 0.000 1.051 124 V CA 1.544 63.864 62.300 0.033 0.000 1.036 124 V CB -0.248 31.635 31.823 0.100 0.000 0.654 124 V HN 0.780 nan 8.190 nan 0.000 0.451 125 N N -0.270 118.440 118.700 0.016 0.000 2.236 125 N HA 0.263 5.002 4.740 -0.001 0.000 0.196 125 N C 0.909 176.422 175.510 0.005 0.000 1.114 125 N CA 0.909 53.967 53.050 0.012 0.000 0.859 125 N CB 0.839 39.334 38.487 0.013 0.000 0.982 125 N HN 0.531 nan 8.380 nan 0.000 0.493 126 G N 0.298 109.097 108.800 -0.003 0.000 2.860 126 G HA2 0.077 4.036 3.960 -0.001 0.000 0.553 126 G HA3 0.077 4.036 3.960 -0.001 0.000 0.553 126 G C 0.461 175.358 174.900 -0.004 0.000 1.439 126 G CA 0.061 45.158 45.100 -0.006 0.000 0.879 126 G HN 0.803 nan 8.290 nan 0.000 0.545 127 G N -1.752 107.046 108.800 -0.002 0.000 2.248 127 G HA2 0.324 4.284 3.960 -0.001 0.000 0.263 127 G HA3 0.324 4.284 3.960 -0.001 0.000 0.263 127 G C 0.812 175.707 174.900 -0.009 0.000 1.082 127 G CA 0.955 46.055 45.100 0.000 0.000 0.863 127 G HN 2.595 nan 8.290 nan 0.000 0.495 128 A N 0.339 123.147 122.820 -0.021 0.000 2.511 128 A HA 0.681 5.000 4.320 -0.001 0.000 0.242 128 A C 1.075 178.640 177.584 -0.032 0.000 1.069 128 A CA 1.235 53.251 52.037 -0.034 0.000 0.763 128 A CB 0.243 19.210 19.000 -0.056 0.000 1.001 128 A HN 1.944 nan 8.150 nan 0.000 0.498 129 T N 0.861 115.396 114.554 -0.032 0.000 2.945 129 T HA 0.542 4.892 4.350 -0.001 0.000 0.286 129 T C 0.116 174.790 174.700 -0.043 0.000 1.025 129 T CA -0.686 61.397 62.100 -0.028 0.000 1.039 129 T CB 0.887 69.745 68.868 -0.018 0.000 1.068 129 T HN 0.858 nan 8.240 nan 0.000 0.497 130 Q N 0.680 120.456 119.800 -0.040 0.000 2.386 130 Q HA 0.482 4.822 4.340 -0.001 0.000 0.282 130 Q C 0.386 176.354 176.000 -0.053 0.000 1.050 130 Q CA -0.374 55.395 55.803 -0.056 0.000 0.918 130 Q CB -0.122 28.591 28.738 -0.041 0.000 1.266 130 Q HN 1.299 nan 8.270 nan 0.000 0.423 131 G N 0.856 109.616 108.800 -0.066 0.000 2.359 131 G HA2 0.199 4.159 3.960 -0.001 0.000 0.293 131 G HA3 0.199 4.159 3.960 -0.001 0.000 0.293 131 G C -0.869 173.991 174.900 -0.066 0.000 1.300 131 G CA -0.431 44.635 45.100 -0.056 0.000 0.888 131 G HN 0.998 nan 8.290 nan 0.000 0.541 132 T N -1.629 112.892 114.554 -0.054 0.000 2.918 132 T HA 0.743 5.093 4.350 -0.001 0.000 0.283 132 T C 0.096 174.763 174.700 -0.056 0.000 1.001 132 T CA -0.537 61.529 62.100 -0.057 0.000 1.041 132 T CB 1.416 70.256 68.868 -0.045 0.000 1.028 132 T HN 0.691 nan 8.240 nan 0.000 0.511 133 I N 1.929 122.462 120.570 -0.062 0.000 2.418 133 I HA 0.482 4.651 4.170 -0.001 0.000 0.287 133 I C -0.569 175.516 176.117 -0.053 0.000 1.008 133 I CA -0.689 60.575 61.300 -0.060 0.000 1.104 133 I CB 1.834 39.788 38.000 -0.078 0.000 1.264 133 I HN 0.658 nan 8.210 nan 0.000 0.438 134 Q N 5.899 125.675 119.800 -0.039 0.000 2.284 134 Q HA 0.856 5.195 4.340 -0.001 0.000 0.269 134 Q C -1.983 174.003 176.000 -0.024 0.000 1.026 134 Q CA -0.506 55.276 55.803 -0.035 0.000 0.831 134 Q CB 2.430 31.150 28.738 -0.029 0.000 1.322 134 Q HN 0.796 nan 8.270 nan 0.000 0.419 135 A N 2.193 124.994 122.820 -0.032 0.000 2.594 135 A HA 0.762 5.082 4.320 -0.001 0.000 0.296 135 A C -1.722 175.830 177.584 -0.054 0.000 1.061 135 A CA -0.458 51.562 52.037 -0.027 0.000 0.689 135 A CB 1.651 20.642 19.000 -0.016 0.000 1.280 135 A HN 0.591 nan 8.150 nan 0.000 0.406 136 V N 2.309 122.192 119.914 -0.053 0.000 2.577 136 V HA 0.505 4.624 4.120 -0.001 0.000 0.303 136 V C -0.669 175.366 176.094 -0.098 0.000 1.042 136 V CA -0.201 62.059 62.300 -0.067 0.000 0.872 136 V CB 1.611 33.413 31.823 -0.036 0.000 0.998 136 V HN 0.719 nan 8.190 nan 0.000 0.423 137 I N 3.194 123.679 120.570 -0.142 0.000 2.362 137 I HA 0.426 4.596 4.170 -0.001 0.000 0.289 137 I C 0.243 176.319 176.117 -0.069 0.000 0.994 137 I CA -0.069 61.133 61.300 -0.163 0.000 1.158 137 I CB 1.943 39.754 38.000 -0.315 0.000 1.315 137 I HN 0.518 nan 8.210 nan 0.000 0.451 138 S N 6.500 122.173 115.700 -0.045 0.000 2.554 138 S HA 0.659 5.129 4.470 -0.001 0.000 0.278 138 S C -0.364 174.147 174.600 -0.149 0.000 1.242 138 S CA -0.390 57.764 58.200 -0.077 0.000 1.051 138 S CB 1.181 64.343 63.200 -0.063 0.000 0.986 138 S HN 0.288 nan 8.310 nan 0.000 0.502 139 I N 2.280 122.689 120.570 -0.268 0.000 2.498 139 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 139 I C 0.100 175.816 176.117 -0.669 0.000 1.032 139 I CA -0.314 60.652 61.300 -0.558 0.000 1.073 139 I CB 2.226 39.806 38.000 -0.702 0.000 1.251 139 I HN 0.644 nan 8.210 nan 0.000 0.426 140 T N 1.669 115.791 114.554 -0.719 0.000 2.841 140 T HA 0.717 5.067 4.350 -0.001 0.000 0.283 140 T C -0.974 173.310 174.700 -0.693 0.000 1.000 140 T CA -0.758 60.999 62.100 -0.570 0.000 0.977 140 T CB 0.923 69.622 68.868 -0.280 0.000 0.979 140 T HN 0.213 nan 8.240 nan 0.000 0.446 141 Y N 1.370 121.554 120.300 -0.194 0.000 2.387 141 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 141 Y C 1.093 176.805 175.900 -0.314 0.000 1.067 141 Y CA -0.832 57.080 58.100 -0.314 0.000 1.114 141 Y CB 1.949 40.222 38.460 -0.313 0.000 1.208 141 Y HN 0.942 nan 8.280 nan 0.000 0.458 142 T N -0.843 113.532 114.554 -0.299 0.000 2.908 142 T HA 0.742 5.092 4.350 -0.001 0.000 0.290 142 T C -1.311 173.129 174.700 -0.433 0.000 1.034 142 T CA -0.975 61.014 62.100 -0.186 0.000 1.010 142 T CB 1.238 70.062 68.868 -0.073 0.000 1.068 142 T HN 0.444 nan 8.240 nan 0.000 0.481 143 Y N 0.344 120.678 120.300 0.057 0.000 2.536 143 Y HA 0.722 5.271 4.550 -0.002 0.000 0.347 143 Y C 0.646 176.564 175.900 0.031 0.000 1.000 143 Y CA -0.787 57.340 58.100 0.045 0.000 1.051 143 Y CB 2.639 41.117 38.460 0.030 0.000 1.259 143 Y HN 1.126 nan 8.280 nan 0.000 0.468 144 S N 0.000 115.803 115.700 0.172 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 144 S CA 0.000 58.261 58.200 0.101 0.000 1.107 144 S CB 0.000 63.238 63.200 0.063 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517