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 2w68_1_A DATA FIRST_RESID 22 DATA SEQUENCE AAMALFDYNA TGDTEFDSPA KQGWMQDNTN NGSGVLTNAD GMPAWLVQGI DATA SEQUENCE GGRAQWTYSL STNQHAQASS FGWRMTTEMK VLSGGMITNY YANGTQRVLP DATA SEQUENCE IISLDSSGNL VVEFEGQTGR TVLATGTAAT EYHKFELVFL PGSNPSASFY DATA SEQUENCE FDGKLIRDNI QPTASKQNMI VWGNGSSNTD GVAAYRDIKF EIQGD 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.528 177.584 -0.094 0.000 1.274 22 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 23 A N -0.044 122.704 122.820 -0.120 0.000 2.393 23 A HA 0.898 5.217 4.320 -0.001 0.000 0.306 23 A C -0.567 176.995 177.584 -0.036 0.000 1.050 23 A CA 0.092 52.102 52.037 -0.045 0.000 0.724 23 A CB 0.852 19.866 19.000 0.023 0.000 1.248 23 A HN 2.330 nan 8.150 nan 0.000 0.424 24 M N 0.794 120.382 119.600 -0.019 0.000 2.575 24 M HA 0.949 5.428 4.480 -0.001 0.000 0.284 24 M C -0.657 175.627 176.300 -0.027 0.000 1.253 24 M CA -0.710 54.585 55.300 -0.008 0.000 0.861 24 M CB 1.578 34.156 32.600 -0.037 0.000 1.733 24 M HN 1.552 nan 8.290 nan 0.000 0.462 25 A N 1.481 124.280 122.820 -0.035 0.000 2.498 25 A HA 0.953 5.273 4.320 -0.001 0.000 0.298 25 A C -2.157 175.216 177.584 -0.353 0.000 1.075 25 A CA -0.706 51.211 52.037 -0.200 0.000 0.714 25 A CB 1.831 20.770 19.000 -0.101 0.000 1.299 25 A HN 1.222 nan 8.150 nan 0.000 0.407 26 L N 1.008 121.828 121.223 -0.672 0.000 2.408 26 L HA 0.895 5.234 4.340 -0.001 0.000 0.268 26 L C -1.926 174.349 176.870 -0.992 0.000 0.986 26 L CA -0.455 54.028 54.840 -0.594 0.000 0.820 26 L CB 1.410 43.295 42.059 -0.290 0.000 1.303 26 L HN 0.555 nan 8.230 nan 0.000 0.411 27 F N 3.485 123.400 119.950 -0.060 0.000 2.518 27 F HA 0.646 5.173 4.527 -0.001 0.000 0.323 27 F C -0.471 175.302 175.800 -0.045 0.000 1.129 27 F CA -0.791 57.066 58.000 -0.239 0.000 0.920 27 F CB 1.847 40.443 39.000 -0.673 0.000 1.160 27 F HN 0.536 nan 8.300 nan 0.000 0.440 28 D N 1.103 121.611 120.400 0.180 0.000 2.596 28 D HA 0.275 4.915 4.640 -0.001 0.000 0.234 28 D C -2.019 174.620 176.300 0.565 0.000 1.181 28 D CA -0.607 53.574 54.000 0.303 0.000 0.856 28 D CB 2.155 43.002 40.800 0.078 0.000 1.498 28 D HN 0.439 nan 8.370 nan 0.000 0.446 29 Y N 1.011 121.421 120.300 0.183 0.000 2.335 29 Y HA 0.393 4.943 4.550 -0.001 0.000 0.338 29 Y C -0.989 174.811 175.900 -0.167 0.000 0.977 29 Y CA -0.854 57.188 58.100 -0.097 0.000 1.114 29 Y CB 1.369 39.468 38.460 -0.603 0.000 1.182 29 Y HN 0.488 nan 8.280 nan 0.000 0.463 30 N N 5.140 123.291 118.700 -0.915 0.000 2.483 30 N HA 0.456 5.196 4.740 -0.001 0.000 0.267 30 N C -1.203 173.695 175.510 -1.020 0.000 0.998 30 N CA -0.428 52.168 53.050 -0.758 0.000 0.918 30 N CB 1.320 39.573 38.487 -0.391 0.000 1.215 30 N HN 0.910 nan 8.380 nan 0.000 0.500 31 A N 2.994 125.329 122.820 -0.808 0.000 2.537 31 A HA 0.222 4.542 4.320 -0.001 0.000 0.260 31 A C 0.266 177.768 177.584 -0.136 0.000 1.082 31 A CA 0.532 52.377 52.037 -0.320 0.000 0.765 31 A CB -0.008 19.020 19.000 0.045 0.000 1.019 31 A HN 0.600 nan 8.150 nan 0.000 0.507 32 T N 1.403 115.947 114.554 -0.017 0.000 2.916 32 T HA 0.526 4.875 4.350 -0.001 0.000 0.305 32 T C 1.240 176.010 174.700 0.116 0.000 1.119 32 T CA 0.220 62.341 62.100 0.035 0.000 1.008 32 T CB 1.333 70.211 68.868 0.017 0.000 1.129 32 T HN 0.916 nan 8.240 nan 0.000 0.480 33 G N 1.855 110.710 108.800 0.092 0.000 2.443 33 G HA2 0.011 3.970 3.960 -0.001 0.000 0.219 33 G HA3 0.011 3.970 3.960 -0.001 0.000 0.219 33 G C 0.372 175.333 174.900 0.101 0.000 1.131 33 G CA 0.093 45.251 45.100 0.097 0.000 0.775 33 G HN 0.767 nan 8.290 nan 0.000 0.547 34 D N 0.000 120.465 120.400 0.108 0.000 2.730 34 D HA 0.060 4.699 4.640 -0.001 0.000 0.225 34 D C 1.671 178.027 176.300 0.093 0.000 1.107 34 D CA 0.417 54.486 54.000 0.115 0.000 0.837 34 D CB 0.788 41.714 40.800 0.209 0.000 1.171 34 D HN -0.047 nan 8.370 nan 0.000 0.498 35 T N 2.160 116.739 114.554 0.041 0.000 2.720 35 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 35 T C 1.638 176.299 174.700 -0.065 0.000 1.037 35 T CA 1.072 63.176 62.100 0.008 0.000 1.144 35 T CB -0.080 68.784 68.868 -0.007 0.000 0.864 35 T HN 0.465 nan 8.240 nan 0.000 0.444 36 E N -0.698 119.384 120.200 -0.197 0.000 2.265 36 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 36 E C -0.009 176.126 176.600 -0.774 0.000 0.996 36 E CA 0.808 56.875 56.400 -0.556 0.000 0.832 36 E CB 0.080 29.281 29.700 -0.832 0.000 0.756 36 E HN 0.511 nan 8.360 nan 0.000 0.491 37 F N -0.189 119.798 119.950 0.062 0.000 2.777 37 F HA 0.117 4.644 4.527 -0.001 0.000 0.361 37 F C 0.255 176.117 175.800 0.103 0.000 1.254 37 F CA -0.607 57.437 58.000 0.073 0.000 1.181 37 F CB 0.620 39.648 39.000 0.046 0.000 1.082 37 F HN -0.100 nan 8.300 nan 0.000 0.510 38 D N -0.654 119.877 120.400 0.218 0.000 2.328 38 D HA 0.082 4.722 4.640 -0.001 0.000 0.226 38 D C 0.457 176.945 176.300 0.312 0.000 1.066 38 D CA 0.370 54.518 54.000 0.247 0.000 0.861 38 D CB -0.116 40.798 40.800 0.191 0.000 0.912 38 D HN 0.179 nan 8.370 nan 0.000 0.521 39 S N -2.114 113.705 115.700 0.198 0.000 2.661 39 S HA 0.566 5.036 4.470 -0.001 0.000 0.285 39 S C -2.378 172.055 174.600 -0.278 0.000 1.138 39 S CA -1.346 56.794 58.200 -0.100 0.000 0.855 39 S CB 2.084 65.223 63.200 -0.102 0.000 1.136 39 S HN -0.294 nan 8.310 nan 0.000 0.484 40 P HA 0.036 nan 4.420 nan 0.000 0.217 40 P C 1.569 178.596 177.300 -0.454 0.000 1.150 40 P CA 1.865 64.262 63.100 -1.172 0.000 0.832 40 P CB -0.253 29.812 31.700 -2.725 0.000 0.787 41 A N 0.248 122.811 122.820 -0.428 0.000 1.986 41 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 41 A C 1.894 179.553 177.584 0.125 0.000 1.171 41 A CA 1.743 53.846 52.037 0.110 0.000 0.640 41 A CB -1.059 18.084 19.000 0.238 0.000 0.811 41 A HN 0.235 nan 8.150 nan 0.000 0.451 42 K N -0.756 119.709 120.400 0.109 0.000 2.444 42 K HA 0.066 4.385 4.320 -0.001 0.000 0.193 42 K C 0.864 177.672 176.600 0.347 0.000 1.024 42 K CA 0.438 56.834 56.287 0.181 0.000 1.077 42 K CB 0.193 32.770 32.500 0.129 0.000 0.833 42 K HN 0.554 nan 8.250 nan 0.000 0.517 43 Q N -0.154 119.868 119.800 0.369 0.000 2.189 43 Q HA 0.138 4.477 4.340 -0.001 0.000 0.221 43 Q C 0.294 176.563 176.000 0.448 0.000 0.848 43 Q CA -0.018 56.055 55.803 0.450 0.000 1.007 43 Q CB 1.180 30.220 28.738 0.503 0.000 1.116 43 Q HN 0.451 nan 8.270 nan 0.000 0.481 44 G N 0.239 109.212 108.800 0.289 0.000 2.159 44 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.256 44 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.256 44 G C -0.473 174.378 174.900 -0.082 0.000 0.977 44 G CA -0.303 44.851 45.100 0.090 0.000 0.652 44 G HN 0.301 nan 8.290 nan 0.000 0.531 45 W N 0.217 121.587 121.300 0.117 0.000 2.375 45 W HA 0.804 5.464 4.660 -0.001 0.000 0.336 45 W C 0.622 177.245 176.519 0.172 0.000 1.160 45 W CA -0.935 56.493 57.345 0.138 0.000 1.266 45 W CB 0.699 30.211 29.460 0.086 0.000 1.195 45 W HN -0.089 nan 8.180 nan 0.000 0.599 46 M N 2.178 122.003 119.600 0.375 0.000 2.205 46 M HA 0.184 4.664 4.480 -0.001 0.000 0.344 46 M C -0.102 176.215 176.300 0.029 0.000 1.085 46 M CA -0.885 54.529 55.300 0.190 0.000 1.001 46 M CB 1.213 33.808 32.600 -0.009 0.000 1.626 46 M HN 0.504 nan 8.290 nan 0.000 0.442 47 Q N 1.876 121.486 119.800 -0.316 0.000 2.300 47 Q HA -0.020 4.320 4.340 -0.001 0.000 0.280 47 Q C -0.851 174.800 176.000 -0.581 0.000 1.033 47 Q CA 0.843 56.014 55.803 -1.053 0.000 0.903 47 Q CB 0.559 28.787 28.738 -0.849 0.000 1.195 47 Q HN 0.529 nan 8.270 nan 0.000 0.386 48 D N 3.526 123.543 120.400 -0.639 0.000 2.735 48 D HA 0.218 4.857 4.640 -0.001 0.000 0.291 48 D C -1.264 174.834 176.300 -0.336 0.000 1.205 48 D CA -0.389 53.388 54.000 -0.373 0.000 0.777 48 D CB 0.037 40.671 40.800 -0.277 0.000 1.234 48 D HN 0.422 nan 8.370 nan 0.000 0.520 49 N N 0.089 118.601 118.700 -0.313 0.000 2.482 49 N HA 0.525 5.264 4.740 -0.001 0.000 0.279 49 N C 0.095 175.520 175.510 -0.141 0.000 1.182 49 N CA -0.213 52.706 53.050 -0.217 0.000 0.969 49 N CB 1.546 39.913 38.487 -0.201 0.000 1.201 49 N HN 0.308 nan 8.380 nan 0.000 0.523 50 T N -2.016 112.478 114.554 -0.099 0.000 2.916 50 T HA 0.520 4.870 4.350 -0.001 0.000 0.292 50 T C 0.410 175.078 174.700 -0.053 0.000 1.064 50 T CA -0.607 61.450 62.100 -0.070 0.000 1.011 50 T CB 1.918 70.752 68.868 -0.056 0.000 1.152 50 T HN 0.482 nan 8.240 nan 0.000 0.510 51 N N 1.395 120.070 118.700 -0.042 0.000 1.222 51 N HA -0.214 4.525 4.740 -0.001 0.000 0.134 51 N C 0.460 175.954 175.510 -0.027 0.000 0.787 51 N CA 1.441 54.474 53.050 -0.030 0.000 0.929 51 N CB -1.364 37.108 38.487 -0.025 0.000 1.170 51 N HN 0.795 nan 8.380 nan 0.000 0.541 52 N N 1.684 120.372 118.700 -0.020 0.000 2.398 52 N HA 0.150 4.889 4.740 -0.001 0.000 0.188 52 N C 0.649 176.152 175.510 -0.013 0.000 1.122 52 N CA 0.819 53.861 53.050 -0.014 0.000 0.866 52 N CB -0.353 38.129 38.487 -0.008 0.000 0.970 52 N HN 0.523 nan 8.380 nan 0.000 0.462 53 G N 0.192 108.978 108.800 -0.023 0.000 2.491 53 G HA2 0.385 4.344 3.960 -0.001 0.000 0.242 53 G HA3 0.385 4.344 3.960 -0.001 0.000 0.242 53 G C 0.070 174.959 174.900 -0.019 0.000 1.266 53 G CA 0.006 45.093 45.100 -0.022 0.000 0.844 53 G HN 0.241 nan 8.290 nan 0.000 0.571 54 S N -0.170 115.534 115.700 0.008 0.000 2.672 54 S HA 0.906 5.375 4.470 -0.001 0.000 0.271 54 S C -0.311 174.354 174.600 0.107 0.000 1.171 54 S CA -0.258 57.965 58.200 0.038 0.000 0.817 54 S CB 1.686 64.903 63.200 0.028 0.000 1.150 54 S HN 1.820 nan 8.310 nan 0.000 0.478 55 G N -1.091 107.813 108.800 0.173 0.000 2.649 55 G HA2 0.749 4.708 3.960 -0.001 0.000 0.290 55 G HA3 0.749 4.708 3.960 -0.001 0.000 0.290 55 G C -1.843 172.958 174.900 -0.166 0.000 1.426 55 G CA -0.335 44.855 45.100 0.149 0.000 0.794 55 G HN 1.628 nan 8.290 nan 0.000 0.483 56 V N -0.190 119.197 119.914 -0.879 0.000 3.098 56 V HA 0.585 4.704 4.120 -0.001 0.000 0.294 56 V C -1.342 173.965 176.094 -1.311 0.000 1.351 56 V CA -0.830 60.914 62.300 -0.926 0.000 0.999 56 V CB 1.948 33.570 31.823 -0.335 0.000 1.104 56 V HN 1.082 nan 8.190 nan 0.000 0.438 57 L N 4.583 125.319 121.223 -0.812 0.000 2.513 57 L HA 0.572 4.912 4.340 -0.001 0.000 0.272 57 L C 0.340 177.129 176.870 -0.136 0.000 1.187 57 L CA 1.605 56.310 54.840 -0.226 0.000 0.895 57 L CB 0.904 43.055 42.059 0.153 0.000 1.147 57 L HN 0.951 nan 8.230 nan 0.000 0.483 58 T N 3.702 118.218 114.554 -0.063 0.000 2.910 58 T HA 0.574 4.923 4.350 -0.001 0.000 0.287 58 T C -0.924 173.801 174.700 0.040 0.000 1.050 58 T CA -0.729 61.359 62.100 -0.020 0.000 1.011 58 T CB 1.038 69.885 68.868 -0.035 0.000 1.195 58 T HN 0.729 nan 8.240 nan 0.000 0.540 59 N N 0.090 118.811 118.700 0.036 0.000 2.295 59 N HA 0.679 5.419 4.740 -0.001 0.000 0.293 59 N C -0.014 175.524 175.510 0.047 0.000 1.040 59 N CA -0.455 52.622 53.050 0.046 0.000 0.840 59 N CB 2.000 40.508 38.487 0.035 0.000 1.468 59 N HN 0.644 nan 8.380 nan 0.000 0.478 60 A N 1.359 124.216 122.820 0.061 0.000 2.083 60 A HA 0.237 4.557 4.320 -0.001 0.000 0.210 60 A C -0.410 177.205 177.584 0.053 0.000 2.137 60 A CA 0.243 52.324 52.037 0.073 0.000 1.008 60 A CB 0.054 19.139 19.000 0.142 0.000 1.306 60 A HN 0.581 nan 8.150 nan 0.000 0.632 61 D N 0.304 120.732 120.400 0.047 0.000 3.133 61 D HA 0.435 5.075 4.640 -0.001 0.000 0.288 61 D C 0.786 177.086 176.300 0.000 0.000 1.346 61 D CA 0.595 54.609 54.000 0.024 0.000 0.934 61 D CB -0.083 40.732 40.800 0.024 0.000 1.042 61 D HN 0.749 nan 8.370 nan 0.000 0.506 62 G N 0.754 109.558 108.800 0.006 0.000 2.180 62 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.263 62 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.263 62 G C 0.275 175.171 174.900 -0.006 0.000 0.989 62 G CA 0.280 45.380 45.100 -0.000 0.000 0.692 62 G HN 0.421 nan 8.290 nan 0.000 0.526 63 M N 0.323 119.919 119.600 -0.006 0.000 2.326 63 M HA 0.397 4.877 4.480 -0.001 0.000 0.306 63 M C -2.534 173.771 176.300 0.009 0.000 1.054 63 M CA -2.156 53.132 55.300 -0.021 0.000 0.922 63 M CB 2.560 35.116 32.600 -0.072 0.000 1.632 63 M HN -0.171 nan 8.290 nan 0.000 0.436 64 P HA 0.284 nan 4.420 nan 0.000 0.269 64 P C -1.383 175.973 177.300 0.093 0.000 1.215 64 P CA -0.174 62.966 63.100 0.066 0.000 0.780 64 P CB 0.626 32.368 31.700 0.071 0.000 0.898 65 A N 2.098 125.017 122.820 0.166 0.000 2.572 65 A HA 0.545 4.864 4.320 -0.001 0.000 0.295 65 A C -1.937 175.853 177.584 0.343 0.000 1.072 65 A CA -0.614 51.578 52.037 0.259 0.000 0.691 65 A CB 1.291 20.463 19.000 0.287 0.000 1.291 65 A HN 0.609 nan 8.150 nan 0.000 0.404 66 W N 3.291 124.770 121.300 0.298 0.000 2.349 66 W HA 0.552 5.212 4.660 -0.001 0.000 0.309 66 W C -1.845 174.883 176.519 0.348 0.000 1.083 66 W CA -0.645 56.878 57.345 0.297 0.000 1.224 66 W CB 1.410 31.024 29.460 0.257 0.000 1.256 66 W HN 0.632 nan 8.180 nan 0.000 0.461 67 L N 7.714 128.815 121.223 -0.204 0.000 2.260 67 L HA 0.320 4.659 4.340 -0.001 0.000 0.289 67 L C -0.740 176.142 176.870 0.021 0.000 1.057 67 L CA -0.157 54.672 54.840 -0.020 0.000 0.811 67 L CB 1.166 43.169 42.059 -0.093 0.000 1.184 67 L HN 0.139 nan 8.230 nan 0.000 0.429 68 V N 5.805 125.928 119.914 0.347 0.000 2.383 68 V HA 0.332 4.452 4.120 -0.001 0.000 0.275 68 V C -0.079 176.143 176.094 0.212 0.000 1.036 68 V CA -0.396 62.138 62.300 0.390 0.000 0.889 68 V CB 1.205 33.359 31.823 0.552 0.000 0.985 68 V HN 0.741 nan 8.190 nan 0.000 0.459 69 Q N 3.797 123.680 119.800 0.137 0.000 2.571 69 Q HA 0.369 4.709 4.340 -0.001 0.000 0.243 69 Q C 0.557 176.591 176.000 0.058 0.000 1.055 69 Q CA -0.314 55.536 55.803 0.078 0.000 0.815 69 Q CB 1.630 30.392 28.738 0.039 0.000 1.151 69 Q HN 0.894 nan 8.270 nan 0.000 0.519 70 G N 3.319 112.158 108.800 0.064 0.000 3.506 70 G HA2 0.356 4.315 3.960 -0.001 0.000 0.268 70 G HA3 0.356 4.315 3.960 -0.001 0.000 0.268 70 G C -0.053 174.864 174.900 0.028 0.000 0.959 70 G CA -0.152 44.972 45.100 0.039 0.000 1.823 70 G HN 0.504 nan 8.290 nan 0.000 0.615 71 I N 1.260 121.842 120.570 0.020 0.000 2.359 71 I HA 0.354 4.524 4.170 -0.001 0.000 0.284 71 I C 1.042 177.162 176.117 0.005 0.000 1.018 71 I CA -0.483 60.825 61.300 0.013 0.000 1.173 71 I CB 1.459 39.467 38.000 0.013 0.000 1.326 71 I HN 0.431 nan 8.210 nan 0.000 0.462 72 G N 4.207 113.009 108.800 0.003 0.000 2.298 72 G HA2 0.063 4.023 3.960 -0.001 0.000 0.287 72 G HA3 0.063 4.023 3.960 -0.001 0.000 0.287 72 G C 0.202 175.097 174.900 -0.008 0.000 1.075 72 G CA -0.023 45.076 45.100 -0.002 0.000 0.960 72 G HN 1.288 nan 8.290 nan 0.000 0.502 73 G N -1.433 107.361 108.800 -0.009 0.000 2.350 73 G HA2 0.581 4.541 3.960 -0.001 0.000 0.305 73 G HA3 0.581 4.541 3.960 -0.001 0.000 0.305 73 G C -0.534 174.354 174.900 -0.019 0.000 1.479 73 G CA 0.033 45.122 45.100 -0.019 0.000 0.949 73 G HN 1.059 nan 8.290 nan 0.000 0.651 74 R N -0.090 120.390 120.500 -0.034 0.000 2.410 74 R HA 0.735 5.074 4.340 -0.001 0.000 0.288 74 R C -0.168 176.091 176.300 -0.069 0.000 1.051 74 R CA 0.175 56.251 56.100 -0.040 0.000 1.021 74 R CB 1.193 31.465 30.300 -0.048 0.000 1.032 74 R HN 1.490 nan 8.270 nan 0.000 0.481 75 A N 5.082 127.863 122.820 -0.066 0.000 2.499 75 A HA 0.319 4.639 4.320 -0.001 0.000 0.280 75 A C -1.340 176.143 177.584 -0.168 0.000 1.135 75 A CA -0.731 51.236 52.037 -0.117 0.000 0.744 75 A CB 1.062 20.047 19.000 -0.026 0.000 1.213 75 A HN 0.876 nan 8.150 nan 0.000 0.434 76 Q N 0.762 120.344 119.800 -0.363 0.000 2.590 76 Q HA 0.728 5.068 4.340 -0.001 0.000 0.295 76 Q C -1.786 173.727 176.000 -0.812 0.000 0.973 76 Q CA -0.897 54.629 55.803 -0.461 0.000 0.768 76 Q CB 1.387 29.979 28.738 -0.244 0.000 1.479 76 Q HN 0.571 nan 8.270 nan 0.000 0.419 77 W N 0.957 121.750 121.300 -0.845 0.000 2.736 77 W HA 0.632 5.291 4.660 -0.001 0.000 0.335 77 W C -0.576 175.716 176.519 -0.377 0.000 1.059 77 W CA -0.308 56.572 57.345 -0.776 0.000 1.226 77 W CB 2.544 31.125 29.460 -1.464 0.000 1.416 77 W HN 0.773 nan 8.180 nan 0.000 0.505 78 T N -0.646 114.042 114.554 0.222 0.000 2.916 78 T HA 0.663 5.012 4.350 -0.001 0.000 0.292 78 T C -1.810 173.027 174.700 0.229 0.000 1.055 78 T CA -0.707 61.523 62.100 0.216 0.000 1.009 78 T CB 2.167 71.028 68.868 -0.011 0.000 1.118 78 T HN 0.347 nan 8.240 nan 0.000 0.497 79 Y N 0.268 120.428 120.300 -0.233 0.000 2.457 79 Y HA 0.603 5.152 4.550 -0.001 0.000 0.343 79 Y C -0.675 174.941 175.900 -0.473 0.000 0.994 79 Y CA -0.674 57.046 58.100 -0.633 0.000 1.031 79 Y CB 2.510 40.124 38.460 -1.410 0.000 1.246 79 Y HN 0.845 nan 8.280 nan 0.000 0.449 80 S N 6.004 121.347 115.700 -0.596 0.000 2.429 80 S HA 0.538 5.008 4.470 -0.001 0.000 0.302 80 S C -0.573 173.793 174.600 -0.389 0.000 1.115 80 S CA -0.657 57.317 58.200 -0.376 0.000 1.095 80 S CB 0.161 63.160 63.200 -0.334 0.000 0.987 80 S HN 0.536 nan 8.310 nan 0.000 0.474 81 L N 2.931 123.913 121.223 -0.403 0.000 2.439 81 L HA 0.420 4.760 4.340 -0.001 0.000 0.261 81 L C 0.982 177.653 176.870 -0.331 0.000 1.153 81 L CA -0.561 53.943 54.840 -0.560 0.000 0.808 81 L CB 1.045 42.523 42.059 -0.967 0.000 1.126 81 L HN 0.651 nan 8.230 nan 0.000 0.460 82 S N -0.347 115.212 115.700 -0.234 0.000 2.669 82 S HA 0.176 4.646 4.470 -0.001 0.000 0.270 82 S C 0.999 175.605 174.600 0.010 0.000 1.225 82 S CA -0.507 57.648 58.200 -0.076 0.000 0.991 82 S CB 1.506 64.683 63.200 -0.039 0.000 0.987 82 S HN 0.637 nan 8.310 nan 0.000 0.552 83 T N 2.410 117.010 114.554 0.076 0.000 2.592 83 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 83 T C 1.684 176.447 174.700 0.105 0.000 1.060 83 T CA 2.198 64.366 62.100 0.113 0.000 1.167 83 T CB -0.816 68.089 68.868 0.062 0.000 0.863 83 T HN 0.670 nan 8.240 nan 0.000 0.431 84 N N 0.895 119.639 118.700 0.072 0.000 2.166 84 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 84 N C 2.063 177.630 175.510 0.095 0.000 1.019 84 N CA 1.036 54.135 53.050 0.083 0.000 0.856 84 N CB -0.326 38.208 38.487 0.078 0.000 0.993 84 N HN 0.562 nan 8.380 nan 0.000 0.426 85 Q N -0.222 119.610 119.800 0.052 0.000 2.079 85 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 85 Q C 1.828 177.839 176.000 0.017 0.000 0.974 85 Q CA 0.909 56.727 55.803 0.026 0.000 0.840 85 Q CB -0.107 28.573 28.738 -0.097 0.000 0.898 85 Q HN 0.506 nan 8.270 nan 0.000 0.430 86 H N 0.096 119.199 119.070 0.057 0.000 2.289 86 H HA -0.156 4.400 4.556 -0.000 0.000 0.296 86 H C 2.082 177.487 175.328 0.130 0.000 1.091 86 H CA 1.716 57.830 56.048 0.109 0.000 1.274 86 H CB -0.350 29.451 29.762 0.066 0.000 1.364 86 H HN 0.359 nan 8.280 nan 0.000 0.490 87 A N 0.788 123.739 122.820 0.218 0.000 1.933 87 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 87 A C 2.432 180.078 177.584 0.103 0.000 1.175 87 A CA 1.839 53.958 52.037 0.136 0.000 0.628 87 A CB -0.647 18.407 19.000 0.089 0.000 0.814 87 A HN 0.503 nan 8.150 nan 0.000 0.444 88 Q N -0.650 119.227 119.800 0.129 0.000 2.119 88 Q HA -0.101 4.238 4.340 -0.001 0.000 0.201 88 Q C 2.191 178.322 176.000 0.219 0.000 0.972 88 Q CA 1.378 57.267 55.803 0.144 0.000 0.847 88 Q CB -0.339 28.546 28.738 0.245 0.000 0.903 88 Q HN 0.621 nan 8.270 nan 0.000 0.433 89 A N 0.098 123.095 122.820 0.295 0.000 1.908 89 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 89 A C 2.249 180.143 177.584 0.518 0.000 1.181 89 A CA 1.934 54.242 52.037 0.452 0.000 0.627 89 A CB -0.731 18.514 19.000 0.407 0.000 0.818 89 A HN 0.428 nan 8.150 nan 0.000 0.445 90 S N 0.108 116.034 115.700 0.377 0.000 2.368 90 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 90 S C 2.300 177.007 174.600 0.179 0.000 1.030 90 S CA 1.521 59.920 58.200 0.332 0.000 0.999 90 S CB -0.295 63.041 63.200 0.227 0.000 0.844 90 S HN 0.662 nan 8.310 nan 0.000 0.459 91 S N 0.826 116.497 115.700 -0.049 0.000 2.357 91 S HA 0.076 4.546 4.470 -0.001 0.000 0.221 91 S C 1.261 175.707 174.600 -0.257 0.000 1.031 91 S CA 1.071 59.058 58.200 -0.354 0.000 0.982 91 S CB -0.257 62.355 63.200 -0.980 0.000 0.853 91 S HN 0.498 nan 8.310 nan 0.000 0.458 92 F N 0.933 120.992 119.950 0.181 0.000 2.717 92 F HA 0.446 4.972 4.527 -0.000 0.000 0.297 92 F C 1.489 177.369 175.800 0.134 0.000 1.113 92 F CA 0.099 58.178 58.000 0.132 0.000 1.319 92 F CB -0.452 38.617 39.000 0.114 0.000 1.097 92 F HN 0.326 nan 8.300 nan 0.000 0.595 93 G N 0.034 109.060 108.800 0.376 0.000 2.712 93 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.683 93 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.683 93 G C -0.993 174.104 174.900 0.329 0.000 1.320 93 G CA -0.642 44.640 45.100 0.304 0.000 0.847 93 G HN 0.419 nan 8.290 nan 0.000 0.553 94 W N -0.923 120.487 121.300 0.183 0.000 3.074 94 W HA 0.815 5.474 4.660 -0.001 0.000 0.332 94 W C -0.899 175.539 176.519 -0.135 0.000 1.253 94 W CA -1.200 56.089 57.345 -0.093 0.000 1.180 94 W CB 1.548 30.802 29.460 -0.343 0.000 1.445 94 W HN 1.040 nan 8.180 nan 0.000 0.573 95 R N 2.347 122.888 120.500 0.068 0.000 2.538 95 R HA 0.608 4.947 4.340 -0.001 0.000 0.292 95 R C -1.664 174.695 176.300 0.098 0.000 1.008 95 R CA -0.777 55.367 56.100 0.072 0.000 0.896 95 R CB 2.443 32.732 30.300 -0.018 0.000 1.187 95 R HN 0.709 nan 8.270 nan 0.000 0.440 96 M N 3.721 123.514 119.600 0.321 0.000 2.125 96 M HA 0.362 4.841 4.480 -0.001 0.000 0.321 96 M C -1.354 175.126 176.300 0.299 0.000 0.983 96 M CA -0.281 55.224 55.300 0.341 0.000 0.934 96 M CB 2.043 34.981 32.600 0.563 0.000 1.542 96 M HN 0.590 nan 8.290 nan 0.000 0.424 97 T N 2.912 117.596 114.554 0.217 0.000 2.792 97 T HA 0.504 4.853 4.350 -0.001 0.000 0.280 97 T C -0.649 174.161 174.700 0.184 0.000 0.990 97 T CA -0.489 61.720 62.100 0.181 0.000 0.960 97 T CB 1.480 70.401 68.868 0.088 0.000 0.939 97 T HN 0.578 nan 8.240 nan 0.000 0.439 98 T N 2.890 117.589 114.554 0.242 0.000 2.812 98 T HA 0.351 4.701 4.350 -0.001 0.000 0.282 98 T C -0.415 174.443 174.700 0.265 0.000 0.990 98 T CA -0.676 61.552 62.100 0.213 0.000 0.960 98 T CB 1.560 70.567 68.868 0.231 0.000 0.948 98 T HN 0.591 nan 8.240 nan 0.000 0.438 99 E N 4.788 125.083 120.200 0.159 0.000 2.046 99 E HA 0.489 4.839 4.350 -0.001 0.000 0.279 99 E C -0.413 176.311 176.600 0.207 0.000 0.989 99 E CA -0.430 56.086 56.400 0.193 0.000 0.798 99 E CB 0.387 30.118 29.700 0.053 0.000 1.086 99 E HN 0.670 nan 8.360 nan 0.000 0.399 100 M N 2.372 122.134 119.600 0.271 0.000 2.704 100 M HA 0.535 5.015 4.480 -0.001 0.000 0.284 100 M C -1.574 174.723 176.300 -0.004 0.000 1.275 100 M CA -1.070 54.226 55.300 -0.007 0.000 0.811 100 M CB 2.261 34.433 32.600 -0.714 0.000 1.741 100 M HN 0.061 nan 8.290 nan 0.000 0.458 101 K N 1.641 121.789 120.400 -0.419 0.000 2.507 101 K HA 0.585 4.904 4.320 -0.001 0.000 0.252 101 K C -2.012 174.427 176.600 -0.268 0.000 0.943 101 K CA -0.668 55.327 56.287 -0.487 0.000 0.808 101 K CB 2.172 33.993 32.500 -1.132 0.000 1.142 101 K HN 0.737 nan 8.250 nan 0.000 0.426 102 V N 6.675 126.532 119.914 -0.095 0.000 2.455 102 V HA 0.119 4.238 4.120 -0.001 0.000 0.273 102 V C 1.204 177.280 176.094 -0.031 0.000 1.045 102 V CA -0.277 61.998 62.300 -0.042 0.000 0.976 102 V CB 0.873 32.718 31.823 0.036 0.000 0.993 102 V HN 0.831 nan 8.190 nan 0.000 0.475 103 L N 2.986 124.194 121.223 -0.026 0.000 2.200 103 L HA 0.276 4.615 4.340 -0.001 0.000 0.200 103 L C 1.031 177.904 176.870 0.006 0.000 1.072 103 L CA 0.832 55.663 54.840 -0.016 0.000 0.787 103 L CB 0.173 42.223 42.059 -0.015 0.000 0.957 103 L HN 0.695 nan 8.230 nan 0.000 0.459 104 S N -1.449 114.261 115.700 0.018 0.000 2.537 104 S HA 0.597 5.066 4.470 -0.001 0.000 0.271 104 S C -0.207 174.410 174.600 0.028 0.000 1.148 104 S CA 0.024 58.237 58.200 0.021 0.000 0.868 104 S CB 1.460 64.671 63.200 0.018 0.000 1.115 104 S HN 0.578 nan 8.310 nan 0.000 0.461 105 G N 2.518 111.332 108.800 0.023 0.000 2.498 105 G HA2 0.277 4.236 3.960 -0.001 0.000 0.251 105 G HA3 0.277 4.236 3.960 -0.001 0.000 0.251 105 G C 0.398 175.312 174.900 0.023 0.000 1.170 105 G CA 0.018 45.131 45.100 0.022 0.000 0.944 105 G HN 1.993 nan 8.290 nan 0.000 0.567 106 G N -3.634 105.183 108.800 0.027 0.000 2.634 106 G HA2 0.585 4.545 3.960 -0.001 0.000 0.309 106 G HA3 0.585 4.545 3.960 -0.001 0.000 0.309 106 G C 0.376 175.295 174.900 0.032 0.000 1.299 106 G CA 0.468 45.581 45.100 0.021 0.000 0.798 106 G HN 1.674 nan 8.290 nan 0.000 0.490 107 M N -0.410 119.201 119.600 0.019 0.000 2.210 107 M HA -0.138 4.341 4.480 -0.001 0.000 0.198 107 M C 0.110 176.454 176.300 0.073 0.000 0.319 107 M CA 0.480 55.797 55.300 0.030 0.000 0.399 107 M CB -1.827 30.789 32.600 0.026 0.000 1.227 107 M HN 0.362 nan 8.290 nan 0.000 0.931 108 I N 1.365 121.982 120.570 0.079 0.000 2.406 108 I HA 0.105 4.275 4.170 -0.001 0.000 0.293 108 I C 1.092 177.306 176.117 0.162 0.000 1.101 108 I CA 0.584 61.968 61.300 0.141 0.000 1.334 108 I CB -0.041 38.029 38.000 0.117 0.000 1.421 108 I HN 0.328 nan 8.210 nan 0.000 0.513 109 T N 2.958 117.661 114.554 0.249 0.000 2.977 109 T HA 0.424 4.774 4.350 -0.001 0.000 0.346 109 T C -0.200 174.814 174.700 0.524 0.000 1.140 109 T CA -0.959 61.342 62.100 0.334 0.000 1.040 109 T CB 0.373 69.409 68.868 0.281 0.000 1.046 109 T HN 0.386 nan 8.240 nan 0.000 0.494 110 N N 3.952 122.954 118.700 0.503 0.000 2.476 110 N HA 0.515 5.254 4.740 -0.001 0.000 0.257 110 N C -0.922 174.940 175.510 0.586 0.000 0.970 110 N CA -0.470 52.885 53.050 0.509 0.000 0.938 110 N CB 1.523 40.286 38.487 0.461 0.000 1.144 110 N HN 0.889 nan 8.380 nan 0.000 0.500 111 Y N -0.364 120.153 120.300 0.363 0.000 2.750 111 Y HA 0.582 5.131 4.550 -0.001 0.000 0.335 111 Y C -2.248 173.852 175.900 0.333 0.000 1.252 111 Y CA -1.490 56.825 58.100 0.358 0.000 1.064 111 Y CB 1.027 39.653 38.460 0.276 0.000 1.321 111 Y HN 0.293 nan 8.280 nan 0.000 0.451 112 Y N 1.896 122.319 120.300 0.205 0.000 2.373 112 Y HA 0.882 5.432 4.550 -0.001 0.000 0.336 112 Y C -1.254 174.690 175.900 0.074 0.000 0.979 112 Y CA -1.183 56.867 58.100 -0.083 0.000 1.080 112 Y CB 1.516 39.771 38.460 -0.341 0.000 1.190 112 Y HN 1.076 nan 8.280 nan 0.000 0.446 113 A N 4.343 126.916 122.820 -0.413 0.000 2.337 113 A HA 0.548 4.867 4.320 -0.001 0.000 0.331 113 A C -0.418 176.709 177.584 -0.762 0.000 1.137 113 A CA -0.496 51.279 52.037 -0.436 0.000 0.807 113 A CB 0.723 19.688 19.000 -0.058 0.000 1.250 113 A HN 0.868 nan 8.150 nan 0.000 0.468 114 N N -0.033 118.328 118.700 -0.564 0.000 2.305 114 N HA 0.314 5.054 4.740 -0.001 0.000 0.248 114 N C 0.671 175.946 175.510 -0.391 0.000 1.290 114 N CA 0.708 53.473 53.050 -0.475 0.000 0.873 114 N CB 0.649 38.944 38.487 -0.320 0.000 1.261 114 N HN 1.712 nan 8.380 nan 0.000 0.504 115 G N -1.071 107.560 108.800 -0.281 0.000 2.234 115 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.235 115 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.235 115 G C 0.733 175.551 174.900 -0.136 0.000 0.997 115 G CA 0.627 45.601 45.100 -0.209 0.000 0.623 115 G HN 0.443 nan 8.290 nan 0.000 0.514 116 T N -0.610 113.866 114.554 -0.129 0.000 3.051 116 T HA 0.365 4.715 4.350 -0.001 0.000 0.254 116 T C 0.328 174.996 174.700 -0.052 0.000 0.916 116 T CA 1.476 63.532 62.100 -0.074 0.000 0.894 116 T CB 0.463 69.299 68.868 -0.053 0.000 1.251 116 T HN 1.099 nan 8.240 nan 0.000 0.517 117 Q N 0.886 120.640 119.800 -0.077 0.000 2.633 117 Q HA 0.623 4.963 4.340 -0.001 0.000 0.289 117 Q C -1.742 174.216 176.000 -0.069 0.000 0.940 117 Q CA -1.271 54.508 55.803 -0.040 0.000 0.785 117 Q CB 1.883 30.627 28.738 0.008 0.000 1.467 117 Q HN 0.248 nan 8.270 nan 0.000 0.401 118 R N -0.372 120.133 120.500 0.008 0.000 2.707 118 R HA 0.714 5.054 4.340 -0.001 0.000 0.272 118 R C -1.561 174.839 176.300 0.166 0.000 1.011 118 R CA -0.965 55.176 56.100 0.069 0.000 0.893 118 R CB 1.768 32.125 30.300 0.094 0.000 1.233 118 R HN 0.346 nan 8.270 nan 0.000 0.464 119 V N 2.803 122.900 119.914 0.306 0.000 2.333 119 V HA 0.264 4.384 4.120 -0.001 0.000 0.274 119 V C -0.627 175.680 176.094 0.356 0.000 1.028 119 V CA -0.759 61.752 62.300 0.351 0.000 0.851 119 V CB 1.034 33.136 31.823 0.465 0.000 1.000 119 V HN 0.560 nan 8.190 nan 0.000 0.456 120 L N 9.842 131.196 121.223 0.218 0.000 2.277 120 L HA 0.678 5.017 4.340 -0.001 0.000 0.284 120 L C -2.527 174.419 176.870 0.127 0.000 1.028 120 L CA -2.006 52.881 54.840 0.077 0.000 0.835 120 L CB 1.350 43.296 42.059 -0.189 0.000 1.215 120 L HN 0.361 nan 8.230 nan 0.000 0.425 121 P HA 0.410 nan 4.420 nan 0.000 0.290 121 P C -0.926 176.271 177.300 -0.171 0.000 1.276 121 P CA -0.163 62.816 63.100 -0.202 0.000 0.808 121 P CB 1.172 32.687 31.700 -0.309 0.000 0.966 122 I N 3.819 124.215 120.570 -0.289 0.000 2.355 122 I HA 0.402 4.572 4.170 -0.001 0.000 0.288 122 I C 0.221 176.230 176.117 -0.180 0.000 0.999 122 I CA -0.537 60.664 61.300 -0.166 0.000 1.163 122 I CB 0.879 38.796 38.000 -0.139 0.000 1.316 122 I HN 0.118 nan 8.210 nan 0.000 0.454 123 I N 5.600 126.121 120.570 -0.081 0.000 2.562 123 I HA 0.580 4.750 4.170 -0.001 0.000 0.301 123 I C 0.158 176.268 176.117 -0.012 0.000 1.003 123 I CA -0.036 61.235 61.300 -0.048 0.000 1.127 123 I CB 2.061 40.060 38.000 -0.002 0.000 1.304 123 I HN 0.739 nan 8.210 nan 0.000 0.446 124 S N 5.085 120.785 115.700 -0.001 0.000 2.703 124 S HA 0.655 5.125 4.470 -0.001 0.000 0.273 124 S C -1.517 173.095 174.600 0.020 0.000 1.178 124 S CA -0.983 57.223 58.200 0.010 0.000 0.838 124 S CB 1.241 64.438 63.200 -0.007 0.000 1.178 124 S HN 0.419 nan 8.310 nan 0.000 0.494 125 L N 2.257 123.491 121.223 0.018 0.000 2.349 125 L HA 0.514 4.853 4.340 -0.001 0.000 0.278 125 L C -0.691 176.184 176.870 0.008 0.000 0.996 125 L CA -0.763 54.088 54.840 0.020 0.000 0.825 125 L CB 1.634 43.709 42.059 0.026 0.000 1.243 125 L HN 0.869 nan 8.230 nan 0.000 0.412 126 D N 0.621 121.023 120.400 0.003 0.000 2.433 126 D HA 0.044 4.684 4.640 -0.001 0.000 0.255 126 D C 1.077 177.378 176.300 0.002 0.000 1.226 126 D CA -0.450 53.549 54.000 -0.002 0.000 1.015 126 D CB 0.688 41.484 40.800 -0.007 0.000 1.091 126 D HN 0.447 nan 8.370 nan 0.000 0.527 127 S N -1.200 114.501 115.700 0.000 0.000 2.547 127 S HA -0.102 4.368 4.470 -0.001 0.000 0.235 127 S C 1.292 175.894 174.600 0.004 0.000 0.980 127 S CA 0.374 58.575 58.200 0.002 0.000 0.941 127 S CB -0.499 62.702 63.200 0.001 0.000 0.763 127 S HN 0.385 nan 8.310 nan 0.000 0.532 128 S N 0.514 116.216 115.700 0.003 0.000 2.575 128 S HA 0.481 4.951 4.470 -0.001 0.000 0.215 128 S C 1.537 176.143 174.600 0.009 0.000 0.966 128 S CA 0.204 58.407 58.200 0.005 0.000 0.911 128 S CB 0.104 63.306 63.200 0.004 0.000 0.780 128 S HN 0.945 nan 8.310 nan 0.000 0.514 129 G N 2.337 111.144 108.800 0.011 0.000 2.179 129 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 129 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 129 G C -0.130 174.784 174.900 0.023 0.000 0.977 129 G CA -0.299 44.811 45.100 0.017 0.000 0.641 129 G HN 0.497 nan 8.290 nan 0.000 0.533 130 N N 0.189 118.899 118.700 0.015 0.000 2.508 130 N HA 0.365 5.105 4.740 -0.001 0.000 0.264 130 N C 0.065 175.584 175.510 0.015 0.000 1.216 130 N CA -0.273 52.785 53.050 0.014 0.000 0.943 130 N CB 1.468 39.953 38.487 -0.003 0.000 1.113 130 N HN 0.311 nan 8.380 nan 0.000 0.447 131 L N 2.630 123.866 121.223 0.022 0.000 2.325 131 L HA 0.205 4.544 4.340 -0.001 0.000 0.284 131 L C -0.288 176.564 176.870 -0.030 0.000 1.089 131 L CA -0.408 54.452 54.840 0.033 0.000 0.836 131 L CB 0.234 42.352 42.059 0.097 0.000 1.184 131 L HN 0.352 nan 8.230 nan 0.000 0.444 132 V N 3.484 123.384 119.914 -0.024 0.000 2.881 132 V HA 0.784 4.904 4.120 -0.001 0.000 0.316 132 V C -0.585 175.459 176.094 -0.082 0.000 1.070 132 V CA -0.855 61.407 62.300 -0.063 0.000 0.976 132 V CB 1.775 33.564 31.823 -0.057 0.000 1.038 132 V HN 0.512 nan 8.190 nan 0.000 0.446 133 V N 1.599 121.422 119.914 -0.152 0.000 2.656 133 V HA 0.667 4.786 4.120 -0.001 0.000 0.307 133 V C -0.473 175.375 176.094 -0.409 0.000 1.051 133 V CA -0.123 61.984 62.300 -0.323 0.000 0.893 133 V CB 1.854 33.388 31.823 -0.481 0.000 0.999 133 V HN 1.160 nan 8.190 nan 0.000 0.426 134 E N 4.397 124.300 120.200 -0.496 0.000 2.281 134 E HA 0.629 4.979 4.350 -0.001 0.000 0.262 134 E C -1.845 174.330 176.600 -0.709 0.000 0.933 134 E CA -0.520 55.643 56.400 -0.395 0.000 0.809 134 E CB 2.612 32.196 29.700 -0.194 0.000 1.242 134 E HN 0.592 nan 8.360 nan 0.000 0.418 135 F N 0.731 120.629 119.950 -0.087 0.000 2.529 135 F HA 0.208 4.735 4.527 -0.001 0.000 0.320 135 F C 0.292 176.066 175.800 -0.044 0.000 1.118 135 F CA -0.913 57.045 58.000 -0.070 0.000 0.915 135 F CB 1.632 40.597 39.000 -0.057 0.000 1.161 135 F HN 0.352 nan 8.300 nan 0.000 0.445 136 E N 1.608 121.878 120.200 0.118 0.000 2.465 136 E HA 0.324 4.674 4.350 -0.001 0.000 0.260 136 E C 1.093 177.746 176.600 0.089 0.000 0.980 136 E CA 1.297 57.733 56.400 0.060 0.000 0.927 136 E CB 0.326 30.032 29.700 0.011 0.000 0.934 136 E HN 0.930 nan 8.360 nan 0.000 0.459 137 G N 3.475 112.311 108.800 0.060 0.000 2.254 137 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.225 137 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.225 137 G C 0.147 175.080 174.900 0.055 0.000 1.003 137 G CA 0.244 45.377 45.100 0.054 0.000 0.622 137 G HN 0.568 nan 8.290 nan 0.000 0.507 138 Q N -0.182 119.667 119.800 0.082 0.000 2.378 138 Q HA 0.727 5.066 4.340 -0.001 0.000 0.276 138 Q C -1.028 175.009 176.000 0.061 0.000 1.083 138 Q CA -0.501 55.347 55.803 0.076 0.000 0.856 138 Q CB 2.070 30.879 28.738 0.118 0.000 1.383 138 Q HN 0.123 nan 8.270 nan 0.000 0.458 139 T N 0.407 114.989 114.554 0.046 0.000 2.928 139 T HA 0.708 5.057 4.350 -0.001 0.000 0.296 139 T C -0.675 174.040 174.700 0.025 0.000 1.000 139 T CA -0.089 62.027 62.100 0.027 0.000 0.989 139 T CB 1.392 70.270 68.868 0.016 0.000 1.005 139 T HN 0.907 nan 8.240 nan 0.000 0.442 140 G N 2.786 111.594 108.800 0.013 0.000 2.392 140 G HA2 0.317 4.277 3.960 -0.001 0.000 0.677 140 G HA3 0.317 4.277 3.960 -0.001 0.000 0.677 140 G C -1.759 173.139 174.900 -0.003 0.000 1.334 140 G CA -1.261 43.844 45.100 0.008 0.000 0.961 140 G HN 0.793 nan 8.290 nan 0.000 0.616 141 R N -0.834 119.658 120.500 -0.014 0.000 2.778 141 R HA 0.887 5.226 4.340 -0.001 0.000 0.277 141 R C -0.446 175.838 176.300 -0.027 0.000 0.977 141 R CA -0.976 55.100 56.100 -0.039 0.000 0.950 141 R CB 1.094 31.366 30.300 -0.047 0.000 1.165 141 R HN 0.573 nan 8.270 nan 0.000 0.474 142 T N 0.834 115.361 114.554 -0.045 0.000 2.812 142 T HA 0.340 4.689 4.350 -0.001 0.000 0.282 142 T C -0.410 174.248 174.700 -0.070 0.000 0.990 142 T CA -0.800 61.282 62.100 -0.030 0.000 0.960 142 T CB 1.602 70.481 68.868 0.019 0.000 0.948 142 T HN 0.300 nan 8.240 nan 0.000 0.438 143 V N 5.390 125.264 119.914 -0.066 0.000 2.479 143 V HA 0.120 4.239 4.120 -0.001 0.000 0.281 143 V C 1.106 177.100 176.094 -0.166 0.000 1.031 143 V CA 0.310 62.556 62.300 -0.091 0.000 1.038 143 V CB 0.252 32.041 31.823 -0.057 0.000 0.981 143 V HN 0.840 nan 8.190 nan 0.000 0.478 144 L N 3.971 125.030 121.223 -0.273 0.000 2.388 144 L HA 0.518 4.857 4.340 -0.001 0.000 0.209 144 L C 0.882 177.447 176.870 -0.507 0.000 1.061 144 L CA 0.777 55.242 54.840 -0.625 0.000 0.834 144 L CB 0.170 41.621 42.059 -1.013 0.000 1.029 144 L HN 0.736 nan 8.230 nan 0.000 0.473 145 A N -0.131 122.555 122.820 -0.223 0.000 2.513 145 A HA 0.571 4.890 4.320 -0.001 0.000 0.296 145 A C -0.341 177.253 177.584 0.016 0.000 1.052 145 A CA -0.392 51.626 52.037 -0.031 0.000 0.714 145 A CB 0.990 20.050 19.000 0.101 0.000 1.279 145 A HN 0.089 nan 8.150 nan 0.000 0.397 146 T N -0.404 114.171 114.554 0.034 0.000 2.937 146 T HA 0.863 5.212 4.350 -0.001 0.000 0.283 146 T C 0.994 175.727 174.700 0.054 0.000 1.012 146 T CA 0.429 62.550 62.100 0.035 0.000 0.997 146 T CB 1.138 70.019 68.868 0.020 0.000 1.136 146 T HN 2.666 nan 8.240 nan 0.000 0.551 147 G N 0.876 109.702 108.800 0.043 0.000 2.564 147 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.273 147 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.273 147 G C 1.082 176.015 174.900 0.055 0.000 1.242 147 G CA 1.518 46.644 45.100 0.043 0.000 0.951 147 G HN 1.989 nan 8.290 nan 0.000 0.564 148 T N -1.374 113.211 114.554 0.052 0.000 2.995 148 T HA 0.311 4.660 4.350 -0.001 0.000 0.269 148 T C 2.576 177.322 174.700 0.077 0.000 1.091 148 T CA 2.334 64.465 62.100 0.052 0.000 1.128 148 T CB -0.399 68.492 68.868 0.038 0.000 0.891 148 T HN 1.969 nan 8.240 nan 0.000 0.492 149 A N 1.740 124.626 122.820 0.109 0.000 1.940 149 A HA 0.274 4.594 4.320 -0.001 0.000 0.219 149 A C 2.865 180.612 177.584 0.271 0.000 1.176 149 A CA 1.830 53.982 52.037 0.193 0.000 0.631 149 A CB -1.467 17.660 19.000 0.210 0.000 0.814 149 A HN 0.839 nan 8.150 nan 0.000 0.446 150 A N -0.447 122.482 122.820 0.182 0.000 1.986 150 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 150 A C 1.987 179.677 177.584 0.177 0.000 1.171 150 A CA 2.263 54.405 52.037 0.176 0.000 0.640 150 A CB -0.979 18.078 19.000 0.096 0.000 0.811 150 A HN 0.926 nan 8.150 nan 0.000 0.451 151 T N -1.417 113.204 114.554 0.111 0.000 3.266 151 T HA 0.361 4.711 4.350 -0.001 0.000 0.278 151 T C 0.082 174.766 174.700 -0.027 0.000 1.010 151 T CA -0.092 62.036 62.100 0.045 0.000 0.909 151 T CB -0.308 68.570 68.868 0.017 0.000 1.122 151 T HN 0.682 nan 8.240 nan 0.000 0.536 152 E N 0.346 120.528 120.200 -0.030 0.000 2.259 152 E HA 0.414 4.764 4.350 -0.001 0.000 0.257 152 E C -1.100 175.280 176.600 -0.367 0.000 0.998 152 E CA -1.332 54.957 56.400 -0.184 0.000 0.866 152 E CB 0.722 30.341 29.700 -0.135 0.000 1.220 152 E HN 0.187 nan 8.360 nan 0.000 0.415 153 Y N 0.846 120.977 120.300 -0.282 0.000 2.712 153 Y HA 0.047 4.596 4.550 -0.001 0.000 0.333 153 Y C 0.473 176.019 175.900 -0.589 0.000 1.225 153 Y CA 1.026 58.967 58.100 -0.266 0.000 1.499 153 Y CB 0.266 38.632 38.460 -0.157 0.000 1.288 153 Y HN 0.368 nan 8.280 nan 0.000 0.575 154 H N 1.239 120.428 119.070 0.199 0.000 2.977 154 H HA 0.336 4.892 4.556 -0.001 0.000 0.350 154 H C -1.102 174.160 175.328 -0.109 0.000 1.238 154 H CA -1.247 54.687 56.048 -0.190 0.000 1.124 154 H CB 2.152 31.529 29.762 -0.643 0.000 1.866 154 H HN 0.451 nan 8.280 nan 0.000 0.550 155 K N 1.751 122.013 120.400 -0.231 0.000 2.307 155 K HA 0.377 4.697 4.320 -0.001 0.000 0.263 155 K C -1.544 174.928 176.600 -0.215 0.000 0.973 155 K CA -0.427 55.817 56.287 -0.071 0.000 0.846 155 K CB 0.401 32.847 32.500 -0.091 0.000 1.100 155 K HN 0.171 nan 8.250 nan 0.000 0.438 156 F N 2.694 122.669 119.950 0.041 0.000 2.426 156 F HA 0.366 4.893 4.527 -0.001 0.000 0.348 156 F C 0.135 175.935 175.800 -0.001 0.000 1.124 156 F CA -0.745 57.262 58.000 0.011 0.000 1.008 156 F CB 1.548 40.669 39.000 0.201 0.000 1.139 156 F HN 0.388 nan 8.300 nan 0.000 0.452 157 E N 3.175 123.396 120.200 0.035 0.000 2.171 157 E HA 0.478 4.827 4.350 -0.001 0.000 0.271 157 E C -1.490 175.243 176.600 0.221 0.000 0.916 157 E CA -1.080 55.392 56.400 0.121 0.000 0.774 157 E CB 2.877 32.590 29.700 0.021 0.000 1.128 157 E HN 0.373 nan 8.360 nan 0.000 0.403 158 L N 3.909 125.365 121.223 0.387 0.000 2.325 158 L HA 0.361 4.701 4.340 -0.001 0.000 0.281 158 L C -1.361 175.681 176.870 0.287 0.000 1.004 158 L CA -0.760 54.385 54.840 0.507 0.000 0.823 158 L CB 1.658 44.153 42.059 0.726 0.000 1.236 158 L HN 0.263 nan 8.230 nan 0.000 0.415 159 V N 6.013 126.015 119.914 0.148 0.000 2.409 159 V HA 0.367 4.487 4.120 -0.001 0.000 0.290 159 V C -0.773 175.194 176.094 -0.212 0.000 1.017 159 V CA -0.547 61.718 62.300 -0.057 0.000 0.841 159 V CB 1.255 33.112 31.823 0.056 0.000 1.003 159 V HN 0.587 nan 8.190 nan 0.000 0.426 160 F N 6.875 126.338 119.950 -0.811 0.000 2.411 160 F HA 0.776 5.302 4.527 -0.001 0.000 0.352 160 F C -0.710 174.813 175.800 -0.462 0.000 1.123 160 F CA -0.750 56.767 58.000 -0.805 0.000 1.044 160 F CB 1.218 39.268 39.000 -1.584 0.000 1.135 160 F HN 0.338 nan 8.300 nan 0.000 0.461 161 L N 8.770 129.471 121.223 -0.871 0.000 2.298 161 L HA 0.584 4.924 4.340 -0.001 0.000 0.284 161 L C -2.372 174.052 176.870 -0.744 0.000 1.013 161 L CA -1.678 52.827 54.840 -0.558 0.000 0.824 161 L CB 0.925 42.797 42.059 -0.311 0.000 1.221 161 L HN 0.435 nan 8.230 nan 0.000 0.418 162 P HA 0.805 nan 4.420 nan 0.000 0.301 162 P C -0.124 177.097 177.300 -0.132 0.000 1.309 162 P CA -0.452 62.479 63.100 -0.283 0.000 0.782 162 P CB 2.088 33.797 31.700 0.015 0.000 1.282 163 G N -1.065 107.706 108.800 -0.049 0.000 2.356 163 G HA2 0.185 4.145 3.960 -0.001 0.000 0.266 163 G HA3 0.185 4.145 3.960 -0.001 0.000 0.266 163 G C 0.128 175.028 174.900 0.000 0.000 1.312 163 G CA 0.255 45.338 45.100 -0.028 0.000 0.922 163 G HN 0.549 nan 8.290 nan 0.000 0.480 164 S N -1.188 114.512 115.700 0.000 0.000 2.540 164 S HA 0.166 4.636 4.470 -0.001 0.000 0.218 164 S C 0.656 175.264 174.600 0.013 0.000 0.977 164 S CA 0.924 59.133 58.200 0.015 0.000 0.918 164 S CB -0.158 63.050 63.200 0.012 0.000 0.806 164 S HN 1.112 nan 8.310 nan 0.000 0.496 165 N N 1.679 120.374 118.700 -0.007 0.000 2.644 165 N HA 0.355 5.095 4.740 -0.001 0.000 0.313 165 N C -3.121 172.361 175.510 -0.045 0.000 1.863 165 N CA -1.524 51.517 53.050 -0.016 0.000 0.918 165 N CB 0.236 38.708 38.487 -0.025 0.000 1.320 165 N HN 0.197 nan 8.380 nan 0.000 0.490 166 P HA 0.096 nan 4.420 nan 0.000 0.267 166 P C -0.346 176.905 177.300 -0.082 0.000 1.209 166 P CA 0.303 63.329 63.100 -0.123 0.000 0.763 166 P CB 1.191 32.949 31.700 0.097 0.000 0.816 167 S N 1.909 117.475 115.700 -0.224 0.000 2.661 167 S HA 0.863 5.333 4.470 -0.001 0.000 0.285 167 S C -0.991 173.536 174.600 -0.121 0.000 1.138 167 S CA -0.790 57.355 58.200 -0.092 0.000 0.855 167 S CB 1.949 65.100 63.200 -0.082 0.000 1.136 167 S HN 0.612 nan 8.310 nan 0.000 0.484 168 A N 0.861 123.691 122.820 0.016 0.000 2.384 168 A HA 0.895 5.214 4.320 -0.001 0.000 0.312 168 A C -0.429 177.160 177.584 0.008 0.000 1.113 168 A CA -0.803 51.270 52.037 0.059 0.000 0.779 168 A CB 1.630 20.767 19.000 0.228 0.000 1.307 168 A HN 0.890 nan 8.150 nan 0.000 0.436 169 S N -0.061 115.684 115.700 0.075 0.000 2.521 169 S HA 0.662 5.131 4.470 -0.001 0.000 0.295 169 S C -1.363 173.375 174.600 0.229 0.000 1.098 169 S CA -0.238 58.000 58.200 0.063 0.000 0.999 169 S CB 1.015 64.263 63.200 0.080 0.000 1.034 169 S HN 0.576 nan 8.310 nan 0.000 0.483 170 F N 3.149 123.064 119.950 -0.059 0.000 2.458 170 F HA 0.685 5.212 4.527 -0.001 0.000 0.336 170 F C -1.507 174.285 175.800 -0.013 0.000 1.114 170 F CA -0.697 57.403 58.000 0.167 0.000 0.987 170 F CB 0.806 40.039 39.000 0.388 0.000 1.130 170 F HN 0.527 nan 8.300 nan 0.000 0.458 171 Y N 5.511 125.556 120.300 -0.425 0.000 2.477 171 Y HA 0.493 5.043 4.550 -0.001 0.000 0.347 171 Y C -1.344 174.347 175.900 -0.348 0.000 0.981 171 Y CA -1.165 56.794 58.100 -0.236 0.000 1.033 171 Y CB 1.964 40.345 38.460 -0.132 0.000 1.245 171 Y HN 0.496 nan 8.280 nan 0.000 0.455 172 F N 4.136 123.977 119.950 -0.181 0.000 2.553 172 F HA 0.386 4.913 4.527 -0.001 0.000 0.335 172 F C -0.279 175.404 175.800 -0.195 0.000 1.148 172 F CA -1.192 56.627 58.000 -0.302 0.000 0.963 172 F CB 0.897 39.754 39.000 -0.238 0.000 1.217 172 F HN 0.664 nan 8.300 nan 0.000 0.441 173 D N 4.778 124.799 120.400 -0.632 0.000 2.706 173 D HA -0.206 4.433 4.640 -0.001 0.000 0.230 173 D C 1.285 177.490 176.300 -0.158 0.000 1.184 173 D CA 1.734 55.501 54.000 -0.388 0.000 0.628 173 D CB -1.000 39.541 40.800 -0.431 0.000 1.019 173 D HN 1.269 nan 8.370 nan 0.000 0.415 174 G N -0.521 108.236 108.800 -0.072 0.000 2.159 174 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.256 174 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.256 174 G C 0.206 175.203 174.900 0.161 0.000 0.977 174 G CA 0.480 45.587 45.100 0.013 0.000 0.652 174 G HN 0.443 nan 8.290 nan 0.000 0.531 175 K N 0.230 120.738 120.400 0.179 0.000 2.339 175 K HA 0.460 4.780 4.320 -0.001 0.000 0.264 175 K C 0.116 176.784 176.600 0.113 0.000 0.986 175 K CA -1.065 55.319 56.287 0.161 0.000 0.866 175 K CB 2.096 34.663 32.500 0.112 0.000 1.103 175 K HN 0.177 nan 8.250 nan 0.000 0.441 176 L N 4.885 126.115 121.223 0.011 0.000 2.640 176 L HA -0.118 4.222 4.340 -0.001 0.000 0.280 176 L C 0.633 177.413 176.870 -0.150 0.000 1.229 176 L CA 0.734 55.356 54.840 -0.364 0.000 0.919 176 L CB 0.163 42.058 42.059 -0.274 0.000 1.168 176 L HN 0.649 nan 8.230 nan 0.000 0.496 177 I N 3.777 124.275 120.570 -0.120 0.000 3.300 177 I HA 0.245 4.415 4.170 -0.001 0.000 0.279 177 I C 0.816 176.958 176.117 0.041 0.000 1.172 177 I CA 0.567 61.900 61.300 0.054 0.000 1.431 177 I CB -0.394 37.761 38.000 0.260 0.000 1.240 177 I HN 0.676 nan 8.210 nan 0.000 0.453 178 R N 1.346 121.852 120.500 0.010 0.000 2.515 178 R HA 0.285 4.625 4.340 -0.001 0.000 0.278 178 R C -1.802 174.411 176.300 -0.145 0.000 1.107 178 R CA -0.393 55.671 56.100 -0.060 0.000 0.945 178 R CB 1.909 32.172 30.300 -0.062 0.000 1.219 178 R HN 0.122 nan 8.270 nan 0.000 0.434 179 D N 1.616 121.931 120.400 -0.141 0.000 2.497 179 D HA 0.285 4.925 4.640 -0.001 0.000 0.243 179 D C -0.250 175.977 176.300 -0.121 0.000 1.039 179 D CA -0.487 53.436 54.000 -0.128 0.000 1.052 179 D CB 0.835 41.574 40.800 -0.102 0.000 1.344 179 D HN 0.514 nan 8.370 nan 0.000 0.553 180 N N -0.952 117.690 118.700 -0.097 0.000 2.776 180 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 180 N C -0.724 174.730 175.510 -0.094 0.000 1.111 180 N CA 0.311 53.312 53.050 -0.080 0.000 0.711 180 N CB -1.131 37.316 38.487 -0.067 0.000 1.065 180 N HN 0.521 nan 8.380 nan 0.000 0.556 181 I N 1.774 122.267 120.570 -0.128 0.000 2.421 181 I HA 0.011 4.180 4.170 -0.001 0.000 0.291 181 I C 0.902 177.012 176.117 -0.011 0.000 1.089 181 I CA 0.019 61.230 61.300 -0.149 0.000 1.354 181 I CB 0.619 38.436 38.000 -0.305 0.000 1.413 181 I HN -0.150 nan 8.210 nan 0.000 0.513 182 Q N 7.527 127.332 119.800 0.008 0.000 2.314 182 Q HA 0.322 4.662 4.340 -0.001 0.000 0.258 182 Q C -2.131 173.937 176.000 0.114 0.000 0.954 182 Q CA -1.724 54.118 55.803 0.066 0.000 0.890 182 Q CB 0.502 29.265 28.738 0.042 0.000 1.210 182 Q HN 0.333 nan 8.270 nan 0.000 0.410 183 P HA 0.075 nan 4.420 nan 0.000 0.270 183 P C -0.518 176.848 177.300 0.110 0.000 1.223 183 P CA 0.032 63.238 63.100 0.177 0.000 0.785 183 P CB 0.572 32.405 31.700 0.221 0.000 0.923 184 T N -2.452 112.154 114.554 0.087 0.000 2.916 184 T HA 0.753 5.102 4.350 -0.001 0.000 0.292 184 T C -0.336 174.383 174.700 0.032 0.000 1.055 184 T CA -1.050 61.082 62.100 0.052 0.000 1.009 184 T CB 1.345 70.237 68.868 0.040 0.000 1.118 184 T HN 0.387 nan 8.240 nan 0.000 0.497 185 A N 1.113 123.944 122.820 0.018 0.000 2.425 185 A HA 0.646 4.965 4.320 -0.001 0.000 0.242 185 A C 0.500 178.079 177.584 -0.008 0.000 1.077 185 A CA -0.195 51.845 52.037 0.004 0.000 0.781 185 A CB -0.226 18.775 19.000 0.002 0.000 1.020 185 A HN 1.592 nan 8.150 nan 0.000 0.494 186 S N 0.081 115.769 115.700 -0.020 0.000 2.604 186 S HA 0.421 4.890 4.470 -0.001 0.000 0.296 186 S C -0.357 174.219 174.600 -0.040 0.000 1.097 186 S CA -0.622 57.563 58.200 -0.025 0.000 0.883 186 S CB 0.924 64.112 63.200 -0.020 0.000 1.081 186 S HN 0.523 nan 8.310 nan 0.000 0.448 187 K N 1.937 122.315 120.400 -0.037 0.000 2.393 187 K HA 0.306 4.626 4.320 -0.001 0.000 0.193 187 K C 0.757 177.322 176.600 -0.058 0.000 1.026 187 K CA 0.463 56.720 56.287 -0.050 0.000 1.064 187 K CB -0.100 32.376 32.500 -0.040 0.000 0.833 187 K HN 0.620 nan 8.250 nan 0.000 0.521 188 Q N 1.188 120.966 119.800 -0.037 0.000 2.454 188 Q HA 0.061 4.401 4.340 -0.001 0.000 0.247 188 Q C 0.128 176.082 176.000 -0.077 0.000 1.028 188 Q CA 0.355 56.143 55.803 -0.026 0.000 0.910 188 Q CB 0.413 29.182 28.738 0.051 0.000 1.276 188 Q HN 0.184 nan 8.270 nan 0.000 0.489 189 N N 0.497 119.151 118.700 -0.077 0.000 2.545 189 N HA 0.151 4.891 4.740 -0.001 0.000 0.283 189 N C -1.176 174.320 175.510 -0.023 0.000 1.596 189 N CA -0.093 52.895 53.050 -0.103 0.000 0.862 189 N CB 0.639 39.036 38.487 -0.149 0.000 1.422 189 N HN 0.294 nan 8.380 nan 0.000 0.489 190 M N 0.604 120.168 119.600 -0.060 0.000 2.598 190 M HA 0.514 4.993 4.480 -0.001 0.000 0.317 190 M C -0.020 176.233 176.300 -0.079 0.000 1.179 190 M CA -0.729 54.529 55.300 -0.071 0.000 0.936 190 M CB 1.912 34.458 32.600 -0.091 0.000 1.713 190 M HN 0.008 nan 8.290 nan 0.000 0.460 191 I N 1.822 122.337 120.570 -0.093 0.000 2.416 191 I HA 0.289 4.459 4.170 -0.001 0.000 0.288 191 I C -0.371 175.776 176.117 0.050 0.000 1.051 191 I CA -0.440 60.817 61.300 -0.073 0.000 1.375 191 I CB 0.506 38.377 38.000 -0.215 0.000 1.407 191 I HN 0.220 nan 8.210 nan 0.000 0.516 192 V N 6.807 126.657 119.914 -0.106 0.000 2.735 192 V HA 0.538 4.657 4.120 -0.001 0.000 0.310 192 V C -0.801 175.349 176.094 0.093 0.000 1.061 192 V CA -0.532 61.688 62.300 -0.133 0.000 0.913 192 V CB 1.986 33.493 31.823 -0.526 0.000 1.005 192 V HN 0.811 nan 8.190 nan 0.000 0.428 193 W N 2.950 124.241 121.300 -0.016 0.000 3.138 193 W HA 0.847 5.507 4.660 -0.001 0.000 0.331 193 W C -0.065 176.385 176.519 -0.116 0.000 1.166 193 W CA -0.334 56.970 57.345 -0.068 0.000 1.212 193 W CB 1.322 30.664 29.460 -0.198 0.000 1.399 193 W HN 1.087 nan 8.180 nan 0.000 0.514 194 G N 1.588 110.539 108.800 0.253 0.000 2.236 194 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.231 194 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.231 194 G C -1.692 173.351 174.900 0.237 0.000 1.334 194 G CA -0.764 44.457 45.100 0.202 0.000 1.137 194 G HN 0.888 nan 8.290 nan 0.000 0.482 195 N N 1.320 120.108 118.700 0.146 0.000 2.609 195 N HA 0.436 5.176 4.740 -0.001 0.000 0.234 195 N C 0.596 176.147 175.510 0.069 0.000 1.001 195 N CA 0.291 53.412 53.050 0.118 0.000 0.926 195 N CB 0.633 39.180 38.487 0.101 0.000 1.130 195 N HN 0.980 nan 8.380 nan 0.000 0.510 196 G N 1.557 110.417 108.800 0.099 0.000 3.458 196 G HA2 0.172 4.132 3.960 -0.001 0.000 0.256 196 G HA3 0.172 4.132 3.960 -0.001 0.000 0.256 196 G C -0.423 174.506 174.900 0.048 0.000 0.938 196 G CA -0.173 44.980 45.100 0.089 0.000 1.890 196 G HN 0.415 nan 8.290 nan 0.000 0.639 197 S N -0.474 115.241 115.700 0.024 0.000 2.586 197 S HA 0.309 4.779 4.470 -0.001 0.000 0.296 197 S C 0.815 175.416 174.600 0.002 0.000 1.120 197 S CA -0.381 57.826 58.200 0.011 0.000 0.927 197 S CB 0.946 64.154 63.200 0.012 0.000 1.114 197 S HN 0.078 nan 8.310 nan 0.000 0.453 198 S N 3.750 119.446 115.700 -0.006 0.000 2.489 198 S HA 0.037 4.506 4.470 -0.001 0.000 0.228 198 S C 1.181 175.777 174.600 -0.007 0.000 0.995 198 S CA 1.186 59.380 58.200 -0.011 0.000 0.934 198 S CB -0.270 62.920 63.200 -0.016 0.000 0.771 198 S HN 0.815 nan 8.310 nan 0.000 0.522 199 N N -0.378 118.319 118.700 -0.004 0.000 2.445 199 N HA 0.073 4.813 4.740 -0.001 0.000 0.204 199 N C -0.298 175.213 175.510 0.001 0.000 1.098 199 N CA 0.175 53.224 53.050 -0.003 0.000 0.859 199 N CB 0.385 38.869 38.487 -0.005 0.000 1.249 199 N HN -0.008 nan 8.380 nan 0.000 0.462 200 T N 2.075 116.630 114.554 0.003 0.000 2.727 200 T HA 0.132 4.481 4.350 -0.001 0.000 0.295 200 T C -0.744 173.964 174.700 0.014 0.000 0.915 200 T CA -0.187 61.917 62.100 0.007 0.000 1.066 200 T CB 0.452 69.324 68.868 0.006 0.000 0.891 200 T HN 0.020 nan 8.240 nan 0.000 0.516 201 D N 2.486 122.895 120.400 0.014 0.000 2.414 201 D HA 0.480 5.120 4.640 -0.001 0.000 0.242 201 D C 0.484 176.802 176.300 0.031 0.000 1.129 201 D CA 0.376 54.389 54.000 0.021 0.000 0.885 201 D CB 1.210 42.020 40.800 0.017 0.000 1.198 201 D HN 0.715 nan 8.370 nan 0.000 0.437 202 G N -0.341 108.486 108.800 0.044 0.000 2.766 202 G HA2 0.514 4.474 3.960 -0.001 0.000 0.297 202 G HA3 0.514 4.474 3.960 -0.001 0.000 0.297 202 G C -1.527 173.422 174.900 0.082 0.000 1.431 202 G CA -0.487 44.650 45.100 0.063 0.000 1.042 202 G HN 0.310 nan 8.290 nan 0.000 0.542 203 V N 0.562 120.525 119.914 0.081 0.000 2.623 203 V HA 0.907 5.026 4.120 -0.001 0.000 0.304 203 V C 0.113 176.260 176.094 0.089 0.000 1.054 203 V CA -0.231 62.124 62.300 0.091 0.000 0.882 203 V CB 1.094 32.950 31.823 0.054 0.000 1.002 203 V HN 1.595 nan 8.190 nan 0.000 0.424 204 A N 3.479 126.385 122.820 0.143 0.000 2.612 204 A HA 1.008 5.327 4.320 -0.001 0.000 0.293 204 A C -0.835 176.817 177.584 0.113 0.000 1.075 204 A CA -0.187 51.880 52.037 0.049 0.000 0.680 204 A CB 1.888 20.862 19.000 -0.042 0.000 1.279 204 A HN 1.648 nan 8.150 nan 0.000 0.411 205 A N 0.346 123.137 122.820 -0.048 0.000 2.330 205 A HA 0.763 5.082 4.320 -0.001 0.000 0.327 205 A C -1.620 175.998 177.584 0.057 0.000 1.155 205 A CA -0.299 51.803 52.037 0.108 0.000 0.803 205 A CB 0.481 19.524 19.000 0.071 0.000 1.208 205 A HN 0.854 nan 8.150 nan 0.000 0.477 206 Y N 1.273 121.736 120.300 0.272 0.000 2.328 206 Y HA 0.445 4.994 4.550 -0.001 0.000 0.336 206 Y C 1.247 177.245 175.900 0.163 0.000 0.960 206 Y CA -0.519 57.676 58.100 0.159 0.000 1.134 206 Y CB 2.203 40.587 38.460 -0.126 0.000 1.166 206 Y HN 0.828 nan 8.280 nan 0.000 0.464 207 R N 0.691 121.311 120.500 0.201 0.000 2.206 207 R HA 0.114 4.453 4.340 -0.001 0.000 0.198 207 R C -0.600 175.657 176.300 -0.071 0.000 0.986 207 R CA 0.551 56.670 56.100 0.031 0.000 1.029 207 R CB 0.540 30.752 30.300 -0.146 0.000 0.966 207 R HN 0.660 nan 8.270 nan 0.000 0.487 208 D N -0.489 119.876 120.400 -0.058 0.000 2.886 208 D HA 0.308 4.948 4.640 -0.001 0.000 0.216 208 D C -1.518 174.699 176.300 -0.139 0.000 1.256 208 D CA -0.434 53.488 54.000 -0.130 0.000 0.844 208 D CB 1.590 42.327 40.800 -0.106 0.000 1.669 208 D HN -0.168 nan 8.370 nan 0.000 0.513 209 I N 2.433 122.885 120.570 -0.196 0.000 2.534 209 I HA 0.411 4.580 4.170 -0.001 0.000 0.288 209 I C -0.626 175.519 176.117 0.048 0.000 1.077 209 I CA -0.734 60.474 61.300 -0.155 0.000 1.051 209 I CB 1.801 39.474 38.000 -0.545 0.000 1.234 209 I HN 0.287 nan 8.210 nan 0.000 0.425 210 K N 5.223 125.698 120.400 0.125 0.000 2.371 210 K HA 0.615 4.934 4.320 -0.001 0.000 0.251 210 K C -1.561 175.204 176.600 0.276 0.000 0.934 210 K CA -0.625 55.762 56.287 0.167 0.000 0.798 210 K CB 3.220 35.765 32.500 0.074 0.000 1.204 210 K HN 0.445 nan 8.250 nan 0.000 0.427 211 F N 2.051 122.087 119.950 0.143 0.000 2.539 211 F HA 0.264 4.790 4.527 -0.001 0.000 0.328 211 F C -0.864 175.024 175.800 0.146 0.000 1.148 211 F CA -0.381 57.709 58.000 0.150 0.000 0.940 211 F CB 1.402 40.441 39.000 0.064 0.000 1.194 211 F HN 0.462 nan 8.300 nan 0.000 0.438 212 E N 7.364 127.504 120.200 -0.100 0.000 2.165 212 E HA 0.407 4.756 4.350 -0.001 0.000 0.266 212 E C -1.115 175.471 176.600 -0.022 0.000 0.889 212 E CA -0.699 55.686 56.400 -0.024 0.000 0.756 212 E CB 1.321 30.997 29.700 -0.041 0.000 1.131 212 E HN 0.672 nan 8.360 nan 0.000 0.411 213 I N 5.107 125.760 120.570 0.139 0.000 2.352 213 I HA 0.060 4.230 4.170 -0.001 0.000 0.290 213 I C 0.671 176.881 176.117 0.156 0.000 1.036 213 I CA -0.679 60.757 61.300 0.227 0.000 1.336 213 I CB 0.950 39.156 38.000 0.343 0.000 1.407 213 I HN 0.391 nan 8.210 nan 0.000 0.497 214 Q N 4.844 124.744 119.800 0.168 0.000 2.471 214 Q HA 0.351 4.690 4.340 -0.001 0.000 0.223 214 Q C 0.467 176.488 176.000 0.035 0.000 1.045 214 Q CA -0.368 55.487 55.803 0.086 0.000 0.956 214 Q CB 0.578 29.359 28.738 0.072 0.000 1.249 214 Q HN 0.772 nan 8.270 nan 0.000 0.549 215 G N 0.362 109.098 108.800 -0.106 0.000 2.543 215 G HA2 0.381 4.341 3.960 -0.001 0.000 0.267 215 G HA3 0.381 4.341 3.960 -0.001 0.000 0.267 215 G C -0.616 174.064 174.900 -0.366 0.000 1.406 215 G CA -0.442 44.456 45.100 -0.337 0.000 1.048 215 G HN 0.669 nan 8.290 nan 0.000 0.548 216 D N 0.000 120.150 120.400 -0.416 0.000 6.856 216 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 216 D CA 0.000 53.890 54.000 -0.184 0.000 0.868 216 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683