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 3hcu_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGLPRRIIKE TQRLLAEPVP GIKAEPDESN ARYFHVVIAG PQDSPFEGGT DATA SEQUENCE FKLELFLPEE YPMAAPKVRF MTKIYHPNVD KLGRICLDIL KDKWSPALQI DATA SEQUENCE RTVLLSIQAL LSAPNPDDPL ANDVAEQWKT NEAQAIETAR AWTRLYAMN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 19.005 19.000 0.007 0.000 0.831 3 G N 0.211 109.014 108.800 0.005 0.000 2.588 3 G HA2 0.524 4.485 3.960 0.001 0.000 0.297 3 G HA3 0.524 4.485 3.960 0.001 0.000 0.297 3 G C -0.359 174.545 174.900 0.007 0.000 0.874 3 G CA 0.371 45.475 45.100 0.006 0.000 1.607 3 G HN 1.260 nan 8.290 nan 0.000 0.486 4 L N 4.388 125.613 121.223 0.003 0.000 2.309 4 L HA 0.592 4.933 4.340 0.001 0.000 0.282 4 L C -2.090 174.786 176.870 0.010 0.000 1.036 4 L CA -2.055 52.786 54.840 0.002 0.000 0.806 4 L CB 1.362 43.416 42.059 -0.008 0.000 1.220 4 L HN 0.148 nan 8.230 nan 0.000 0.429 5 P HA -0.051 nan 4.420 nan 0.000 0.267 5 P C -0.001 177.318 177.300 0.031 0.000 1.175 5 P CA -0.013 63.104 63.100 0.028 0.000 0.763 5 P CB 0.274 32.000 31.700 0.043 0.000 0.795 6 R N 5.141 125.659 120.500 0.030 0.000 2.081 6 R HA -0.168 4.172 4.340 0.001 0.000 0.235 6 R C 1.874 178.198 176.300 0.041 0.000 1.131 6 R CA 1.884 58.001 56.100 0.029 0.000 0.960 6 R CB -1.348 28.965 30.300 0.022 0.000 0.856 6 R HN 0.420 nan 8.270 nan 0.000 0.436 7 R N 0.924 121.456 120.500 0.054 0.000 2.083 7 R HA -0.047 4.294 4.340 0.001 0.000 0.237 7 R C 2.472 178.831 176.300 0.098 0.000 1.137 7 R CA 2.009 58.154 56.100 0.076 0.000 0.951 7 R CB -0.351 30.005 30.300 0.094 0.000 0.851 7 R HN 0.350 nan 8.270 nan 0.000 0.434 8 I N 0.466 121.096 120.570 0.099 0.000 2.315 8 I HA -0.259 3.911 4.170 0.001 0.000 0.248 8 I C 2.296 178.454 176.117 0.068 0.000 1.117 8 I CA 1.168 62.513 61.300 0.075 0.000 1.404 8 I CB -0.242 37.773 38.000 0.026 0.000 1.071 8 I HN 0.251 nan 8.210 nan 0.000 0.419 9 I N 0.863 121.463 120.570 0.050 0.000 2.179 9 I HA -0.315 3.855 4.170 0.001 0.000 0.242 9 I C 2.686 178.829 176.117 0.044 0.000 1.088 9 I CA 1.532 62.856 61.300 0.040 0.000 1.357 9 I CB -0.391 37.624 38.000 0.025 0.000 1.051 9 I HN 0.229 nan 8.210 nan 0.000 0.409 10 K N 1.223 121.648 120.400 0.042 0.000 2.025 10 K HA -0.240 4.081 4.320 0.001 0.000 0.207 10 K C 2.127 178.752 176.600 0.041 0.000 1.049 10 K CA 1.631 57.939 56.287 0.036 0.000 0.933 10 K CB -0.121 32.398 32.500 0.030 0.000 0.714 10 K HN 0.208 nan 8.250 nan 0.000 0.438 11 E N -0.262 119.969 120.200 0.051 0.000 2.118 11 E HA -0.172 4.179 4.350 0.001 0.000 0.195 11 E C 1.473 178.098 176.600 0.041 0.000 0.992 11 E CA 1.734 58.160 56.400 0.045 0.000 0.804 11 E CB 0.057 29.794 29.700 0.061 0.000 0.741 11 E HN 0.362 nan 8.360 nan 0.000 0.458 12 T N 0.969 115.569 114.554 0.077 0.000 2.708 12 T HA -0.187 4.164 4.350 0.001 0.000 0.266 12 T C 1.787 176.537 174.700 0.085 0.000 1.037 12 T CA 1.474 63.650 62.100 0.127 0.000 1.146 12 T CB -0.216 68.759 68.868 0.179 0.000 0.865 12 T HN 0.301 nan 8.240 nan 0.000 0.435 13 Q N 0.480 120.315 119.800 0.058 0.000 2.112 13 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 13 Q C 2.553 178.573 176.000 0.034 0.000 0.987 13 Q CA 1.444 57.272 55.803 0.041 0.000 0.858 13 Q CB -0.238 28.518 28.738 0.030 0.000 0.905 13 Q HN 0.264 nan 8.270 nan 0.000 0.420 14 R N 0.922 121.439 120.500 0.029 0.000 2.096 14 R HA -0.102 4.238 4.340 0.001 0.000 0.235 14 R C 2.071 178.381 176.300 0.018 0.000 1.127 14 R CA 1.157 57.269 56.100 0.019 0.000 0.968 14 R CB -0.254 30.055 30.300 0.014 0.000 0.861 14 R HN 0.231 nan 8.270 nan 0.000 0.440 15 L N -0.468 120.767 121.223 0.020 0.000 2.027 15 L HA -0.132 4.209 4.340 0.001 0.000 0.206 15 L C 1.921 178.809 176.870 0.032 0.000 1.074 15 L CA 0.696 55.545 54.840 0.014 0.000 0.745 15 L CB -0.604 41.453 42.059 -0.004 0.000 0.898 15 L HN 0.163 nan 8.230 nan 0.000 0.433 16 L N 0.268 121.520 121.223 0.049 0.000 2.131 16 L HA -0.122 4.218 4.340 0.001 0.000 0.210 16 L C 2.722 179.613 176.870 0.034 0.000 1.092 16 L CA 1.886 56.755 54.840 0.049 0.000 0.759 16 L CB -1.542 40.550 42.059 0.054 0.000 0.903 16 L HN 0.177 nan 8.230 nan 0.000 0.435 17 A N -0.908 121.930 122.820 0.029 0.000 1.832 17 A HA -0.131 4.190 4.320 0.001 0.000 0.214 17 A C 1.567 179.163 177.584 0.019 0.000 1.204 17 A CA 0.885 52.935 52.037 0.022 0.000 0.606 17 A CB -0.330 18.682 19.000 0.019 0.000 0.849 17 A HN 0.354 nan 8.150 nan 0.000 0.445 18 E N 0.939 121.149 120.200 0.017 0.000 2.969 18 E HA 0.231 4.582 4.350 0.001 0.000 0.213 18 E C -2.605 174.004 176.600 0.014 0.000 1.107 18 E CA -2.515 53.893 56.400 0.014 0.000 1.007 18 E CB 0.644 30.350 29.700 0.010 0.000 1.326 18 E HN 0.356 nan 8.360 nan 0.000 0.432 19 P HA -0.076 nan 4.420 nan 0.000 0.266 19 P C 0.041 177.351 177.300 0.017 0.000 1.195 19 P CA -0.032 63.080 63.100 0.020 0.000 0.768 19 P CB 1.047 32.764 31.700 0.029 0.000 0.838 20 V N 5.508 125.430 119.914 0.012 0.000 2.637 20 V HA 0.078 4.199 4.120 0.001 0.000 0.296 20 V C -1.778 174.329 176.094 0.021 0.000 1.046 20 V CA -1.216 61.091 62.300 0.011 0.000 1.066 20 V CB -0.091 31.734 31.823 0.002 0.000 0.968 20 V HN 0.582 nan 8.190 nan 0.000 0.483 21 P HA 0.214 nan 4.420 nan 0.000 0.265 21 P C 0.907 178.231 177.300 0.040 0.000 1.193 21 P CA 1.256 64.374 63.100 0.031 0.000 0.765 21 P CB 0.562 32.279 31.700 0.029 0.000 0.823 22 G N 2.287 111.117 108.800 0.050 0.000 2.184 22 G HA2 -0.236 3.724 3.960 0.001 0.000 0.264 22 G HA3 -0.236 3.724 3.960 0.001 0.000 0.264 22 G C 0.033 174.974 174.900 0.068 0.000 0.975 22 G CA -0.071 45.068 45.100 0.065 0.000 0.642 22 G HN 0.509 nan 8.290 nan 0.000 0.536 23 I N -0.332 120.270 120.570 0.053 0.000 2.533 23 I HA 0.510 4.680 4.170 0.001 0.000 0.290 23 I C -0.352 175.796 176.117 0.051 0.000 1.056 23 I CA -0.928 60.402 61.300 0.050 0.000 1.057 23 I CB 2.215 40.230 38.000 0.025 0.000 1.240 23 I HN -0.101 nan 8.210 nan 0.000 0.423 24 K N 4.920 125.358 120.400 0.064 0.000 2.376 24 K HA 0.859 5.180 4.320 0.001 0.000 0.257 24 K C -1.100 175.552 176.600 0.086 0.000 0.939 24 K CA -0.625 55.705 56.287 0.071 0.000 0.809 24 K CB 2.638 35.183 32.500 0.075 0.000 1.121 24 K HN 0.740 nan 8.250 nan 0.000 0.425 25 A N 3.085 125.963 122.820 0.096 0.000 2.437 25 A HA 0.472 4.793 4.320 0.001 0.000 0.293 25 A C -1.300 176.404 177.584 0.200 0.000 1.038 25 A CA -0.872 51.254 52.037 0.148 0.000 0.708 25 A CB 1.155 20.214 19.000 0.099 0.000 1.251 25 A HN 0.582 nan 8.150 nan 0.000 0.409 26 E N 1.929 122.257 120.200 0.213 0.000 2.312 26 E HA 0.565 4.916 4.350 0.001 0.000 0.267 26 E C -2.941 173.614 176.600 -0.076 0.000 0.894 26 E CA -2.025 54.444 56.400 0.116 0.000 0.773 26 E CB 1.649 31.375 29.700 0.045 0.000 1.241 26 E HN 0.328 nan 8.360 nan 0.000 0.432 27 P HA 0.046 nan 4.420 nan 0.000 0.274 27 P C -0.394 176.548 177.300 -0.596 0.000 1.246 27 P CA -0.265 62.318 63.100 -0.861 0.000 0.795 27 P CB 0.520 31.809 31.700 -0.685 0.000 1.006 28 D N 0.745 120.789 120.400 -0.594 0.000 2.383 28 D HA -0.006 4.635 4.640 0.001 0.000 0.252 28 D C 0.485 176.641 176.300 -0.240 0.000 1.166 28 D CA 0.137 53.860 54.000 -0.462 0.000 0.879 28 D CB 0.482 41.137 40.800 -0.241 0.000 1.164 28 D HN 0.188 nan 8.370 nan 0.000 0.462 29 E N 1.052 121.160 120.200 -0.154 0.000 2.510 29 E HA -0.026 4.324 4.350 0.001 0.000 0.202 29 E C 0.633 177.198 176.600 -0.059 0.000 1.072 29 E CA 0.530 56.880 56.400 -0.082 0.000 0.883 29 E CB 0.184 29.864 29.700 -0.034 0.000 0.818 29 E HN 0.237 nan 8.360 nan 0.000 0.548 30 S N -0.790 114.872 115.700 -0.063 0.000 2.728 30 S HA 0.167 4.637 4.470 0.001 0.000 0.257 30 S C 0.052 174.641 174.600 -0.018 0.000 1.060 30 S CA -0.547 57.630 58.200 -0.038 0.000 1.126 30 S CB 0.475 63.653 63.200 -0.036 0.000 1.099 30 S HN 0.227 nan 8.310 nan 0.000 0.617 31 N N 0.344 119.033 118.700 -0.018 0.000 3.193 31 N HA 0.257 4.997 4.740 0.001 0.000 0.234 31 N C 0.287 175.796 175.510 -0.001 0.000 1.267 31 N CA 0.256 53.339 53.050 0.055 0.000 0.875 31 N CB 0.616 39.228 38.487 0.208 0.000 1.592 31 N HN 0.071 nan 8.380 nan 0.000 0.648 32 A N 2.619 125.383 122.820 -0.093 0.000 2.032 32 A HA -0.171 4.149 4.320 0.001 0.000 0.221 32 A C 1.879 179.297 177.584 -0.277 0.000 1.165 32 A CA 1.192 53.088 52.037 -0.236 0.000 0.645 32 A CB -0.240 18.667 19.000 -0.155 0.000 0.807 32 A HN 0.752 nan 8.150 nan 0.000 0.453 33 R N -2.329 118.100 120.500 -0.119 0.000 2.328 33 R HA -0.013 4.327 4.340 0.001 0.000 0.207 33 R C -0.572 175.591 176.300 -0.229 0.000 1.056 33 R CA 0.372 56.329 56.100 -0.237 0.000 1.016 33 R CB -0.142 30.000 30.300 -0.264 0.000 0.872 33 R HN 0.589 nan 8.270 nan 0.000 0.471 34 Y N -0.782 119.510 120.300 -0.013 0.000 2.387 34 Y HA 0.336 4.887 4.550 0.001 0.000 0.336 34 Y C -0.322 175.402 175.900 -0.293 0.000 1.067 34 Y CA -0.803 57.338 58.100 0.068 0.000 1.114 34 Y CB 1.140 39.638 38.460 0.063 0.000 1.208 34 Y HN -0.235 nan 8.280 nan 0.000 0.458 35 F N 0.973 120.988 119.950 0.108 0.000 2.565 35 F HA 0.415 4.942 4.527 0.001 0.000 0.313 35 F C -0.491 175.384 175.800 0.126 0.000 1.091 35 F CA -0.936 57.060 58.000 -0.007 0.000 0.915 35 F CB 1.627 40.606 39.000 -0.035 0.000 1.208 35 F HN 0.446 nan 8.300 nan 0.000 0.453 36 H N 2.201 121.395 119.070 0.206 0.000 2.661 36 H HA 0.528 5.084 4.556 0.001 0.000 0.290 36 H C -0.911 174.492 175.328 0.126 0.000 1.082 36 H CA -0.886 55.239 56.048 0.128 0.000 1.234 36 H CB 1.248 31.052 29.762 0.071 0.000 1.387 36 H HN 0.229 nan 8.280 nan 0.000 0.476 37 V N 4.701 124.741 119.914 0.210 0.000 2.532 37 V HA 0.255 4.376 4.120 0.001 0.000 0.295 37 V C -0.089 176.064 176.094 0.099 0.000 1.041 37 V CA -0.706 61.665 62.300 0.119 0.000 0.926 37 V CB 1.971 33.816 31.823 0.037 0.000 0.992 37 V HN 0.433 nan 8.190 nan 0.000 0.457 38 V N 5.990 125.964 119.914 0.099 0.000 2.525 38 V HA 0.529 4.650 4.120 0.001 0.000 0.299 38 V C -0.476 175.693 176.094 0.125 0.000 1.034 38 V CA -0.328 62.043 62.300 0.118 0.000 0.863 38 V CB 1.733 33.619 31.823 0.104 0.000 0.999 38 V HN 0.675 nan 8.190 nan 0.000 0.423 39 I N 3.816 124.497 120.570 0.185 0.000 2.406 39 I HA 0.681 4.852 4.170 0.001 0.000 0.290 39 I C 0.489 176.781 176.117 0.292 0.000 0.999 39 I CA -0.745 60.665 61.300 0.183 0.000 1.124 39 I CB 1.979 40.056 38.000 0.128 0.000 1.289 39 I HN 0.649 nan 8.210 nan 0.000 0.441 40 A N 4.605 127.559 122.820 0.223 0.000 2.409 40 A HA 0.557 4.878 4.320 0.001 0.000 0.267 40 A C 0.730 178.490 177.584 0.293 0.000 1.127 40 A CA -0.263 51.928 52.037 0.257 0.000 0.795 40 A CB 0.222 19.323 19.000 0.168 0.000 1.061 40 A HN 0.910 nan 8.150 nan 0.000 0.502 41 G N 3.648 112.714 108.800 0.443 0.000 2.254 41 G HA2 0.397 4.357 3.960 0.001 0.000 0.253 41 G HA3 0.397 4.357 3.960 0.001 0.000 0.253 41 G C -2.423 172.642 174.900 0.276 0.000 1.246 41 G CA -0.493 44.856 45.100 0.416 0.000 0.946 41 G HN 0.544 nan 8.290 nan 0.000 0.474 42 P HA -0.015 nan 4.420 nan 0.000 0.267 42 P C 0.097 177.499 177.300 0.170 0.000 1.201 42 P CA 0.081 63.284 63.100 0.171 0.000 0.775 42 P CB 0.512 32.310 31.700 0.162 0.000 0.854 43 Q N 1.831 121.706 119.800 0.125 0.000 2.306 43 Q HA 0.111 4.451 4.340 0.001 0.000 0.241 43 Q C 0.419 176.474 176.000 0.092 0.000 0.948 43 Q CA 0.215 56.080 55.803 0.104 0.000 0.886 43 Q CB 0.425 29.212 28.738 0.081 0.000 1.227 43 Q HN 0.456 nan 8.270 nan 0.000 0.457 44 D N -1.260 119.186 120.400 0.076 0.000 2.653 44 D HA -0.166 4.474 4.640 0.001 0.000 0.184 44 D C -0.217 176.121 176.300 0.064 0.000 0.993 44 D CA 1.748 55.784 54.000 0.060 0.000 1.027 44 D CB -1.065 39.769 40.800 0.057 0.000 1.089 44 D HN 0.586 nan 8.370 nan 0.000 0.447 45 S N -0.922 114.834 115.700 0.094 0.000 2.652 45 S HA 0.584 5.054 4.470 0.001 0.000 0.270 45 S C -1.945 172.650 174.600 -0.009 0.000 1.243 45 S CA -1.080 57.183 58.200 0.104 0.000 0.999 45 S CB 2.211 65.556 63.200 0.242 0.000 0.973 45 S HN -0.210 nan 8.310 nan 0.000 0.544 46 P HA 0.050 nan 4.420 nan 0.000 0.225 46 P C 0.039 177.046 177.300 -0.488 0.000 1.148 46 P CA 0.936 63.783 63.100 -0.421 0.000 0.779 46 P CB -0.154 31.200 31.700 -0.576 0.000 0.780 47 F N -0.945 119.132 119.950 0.211 0.000 2.660 47 F HA 0.190 4.717 4.527 0.001 0.000 0.297 47 F C 0.971 176.945 175.800 0.290 0.000 1.132 47 F CA -0.698 57.477 58.000 0.291 0.000 1.372 47 F CB -0.753 38.346 39.000 0.165 0.000 1.003 47 F HN -0.139 nan 8.300 nan 0.000 0.524 48 E N 1.307 121.653 120.200 0.244 0.000 2.480 48 E HA 0.246 4.596 4.350 0.001 0.000 0.258 48 E C 1.160 177.880 176.600 0.199 0.000 0.984 48 E CA 0.756 57.278 56.400 0.203 0.000 0.930 48 E CB 0.283 30.054 29.700 0.117 0.000 0.936 48 E HN 0.597 nan 8.360 nan 0.000 0.466 49 G N 2.910 111.828 108.800 0.196 0.000 2.149 49 G HA2 -0.188 3.773 3.960 0.001 0.000 0.235 49 G HA3 -0.188 3.773 3.960 0.001 0.000 0.235 49 G C 0.100 175.088 174.900 0.147 0.000 1.018 49 G CA -0.140 45.049 45.100 0.148 0.000 0.728 49 G HN 0.834 nan 8.290 nan 0.000 0.508 50 G N -0.923 108.013 108.800 0.226 0.000 2.519 50 G HA2 0.822 4.782 3.960 0.001 0.000 0.307 50 G HA3 0.822 4.782 3.960 0.001 0.000 0.307 50 G C -0.367 174.533 174.900 0.000 0.000 1.266 50 G CA 0.286 45.418 45.100 0.054 0.000 0.970 50 G HN 0.957 nan 8.290 nan 0.000 0.481 51 T N -0.031 114.389 114.554 -0.223 0.000 2.772 51 T HA 0.583 4.934 4.350 0.001 0.000 0.288 51 T C -0.880 173.673 174.700 -0.245 0.000 0.994 51 T CA -0.441 61.614 62.100 -0.075 0.000 0.951 51 T CB 0.760 69.622 68.868 -0.010 0.000 0.933 51 T HN 0.223 nan 8.240 nan 0.000 0.447 52 F N 1.860 121.904 119.950 0.157 0.000 2.421 52 F HA 0.514 5.041 4.527 0.001 0.000 0.337 52 F C 0.861 176.766 175.800 0.175 0.000 1.105 52 F CA -1.132 56.993 58.000 0.208 0.000 1.049 52 F CB 1.528 40.722 39.000 0.323 0.000 1.139 52 F HN 0.279 nan 8.300 nan 0.000 0.479 53 K N 3.889 124.467 120.400 0.296 0.000 2.182 53 K HA 0.746 5.066 4.320 0.001 0.000 0.262 53 K C -1.351 175.342 176.600 0.154 0.000 0.957 53 K CA -0.747 55.645 56.287 0.175 0.000 0.842 53 K CB 1.811 34.368 32.500 0.095 0.000 1.099 53 K HN 0.377 nan 8.250 nan 0.000 0.438 54 L N 1.000 122.249 121.223 0.043 0.000 2.350 54 L HA 0.424 4.764 4.340 0.001 0.000 0.260 54 L C -0.475 176.411 176.870 0.028 0.000 1.015 54 L CA -0.622 54.180 54.840 -0.063 0.000 0.821 54 L CB 1.919 43.788 42.059 -0.317 0.000 1.370 54 L HN 0.529 nan 8.230 nan 0.000 0.416 55 E N 1.697 121.923 120.200 0.043 0.000 2.191 55 E HA 0.505 4.856 4.350 0.001 0.000 0.263 55 E C -1.679 175.001 176.600 0.133 0.000 0.881 55 E CA -0.575 55.917 56.400 0.154 0.000 0.757 55 E CB 2.141 31.949 29.700 0.180 0.000 1.147 55 E HN 0.487 nan 8.360 nan 0.000 0.414 56 L N 5.473 126.804 121.223 0.180 0.000 2.313 56 L HA 0.539 4.880 4.340 0.001 0.000 0.283 56 L C -1.348 175.632 176.870 0.183 0.000 1.013 56 L CA -0.734 54.164 54.840 0.097 0.000 0.816 56 L CB 0.779 42.828 42.059 -0.016 0.000 1.236 56 L HN 0.461 nan 8.230 nan 0.000 0.419 57 F N 5.405 125.284 119.950 -0.118 0.000 2.540 57 F HA 0.557 5.085 4.527 0.001 0.000 0.317 57 F C -1.429 174.195 175.800 -0.292 0.000 1.104 57 F CA -0.819 56.993 58.000 -0.313 0.000 0.913 57 F CB 1.526 40.223 39.000 -0.505 0.000 1.170 57 F HN 0.201 nan 8.300 nan 0.000 0.450 58 L N 7.896 128.315 121.223 -1.339 0.000 2.264 58 L HA 0.420 4.760 4.340 0.001 0.000 0.287 58 L C -2.265 173.870 176.870 -1.225 0.000 1.039 58 L CA -1.880 52.310 54.840 -1.083 0.000 0.829 58 L CB 0.812 42.347 42.059 -0.874 0.000 1.211 58 L HN 0.463 nan 8.230 nan 0.000 0.427 59 P HA -0.024 nan 4.420 nan 0.000 0.271 59 P C 0.553 177.758 177.300 -0.158 0.000 1.238 59 P CA -0.215 62.721 63.100 -0.273 0.000 0.794 59 P CB 0.699 32.364 31.700 -0.059 0.000 0.959 60 E N 0.647 120.831 120.200 -0.027 0.000 2.110 60 E HA -0.216 4.135 4.350 0.001 0.000 0.193 60 E C 1.485 178.102 176.600 0.029 0.000 0.988 60 E CA 1.337 57.740 56.400 0.006 0.000 0.804 60 E CB -0.306 29.417 29.700 0.037 0.000 0.745 60 E HN 0.620 nan 8.360 nan 0.000 0.458 61 E N -0.072 120.148 120.200 0.034 0.000 2.511 61 E HA -0.088 4.262 4.350 0.001 0.000 0.196 61 E C -0.041 176.598 176.600 0.064 0.000 1.066 61 E CA -0.279 56.145 56.400 0.040 0.000 0.871 61 E CB 0.013 29.730 29.700 0.028 0.000 0.863 61 E HN 0.134 nan 8.360 nan 0.000 0.520 62 Y N 1.356 121.622 120.300 -0.056 0.000 2.480 62 Y HA 0.041 4.592 4.550 0.000 0.000 0.338 62 Y C -1.641 174.267 175.900 0.013 0.000 1.220 62 Y CA -1.521 56.562 58.100 -0.029 0.000 1.430 62 Y CB 0.829 39.220 38.460 -0.115 0.000 1.311 62 Y HN -0.020 nan 8.280 nan 0.000 0.575 63 P HA -0.052 nan 4.420 nan 0.000 0.255 63 P C 0.740 177.933 177.300 -0.178 0.000 1.301 63 P CA 0.573 63.151 63.100 -0.870 0.000 0.817 63 P CB 0.244 31.482 31.700 -0.771 0.000 1.259 64 M N -0.006 119.565 119.600 -0.048 0.000 2.156 64 M HA 0.064 4.544 4.480 0.001 0.000 0.264 64 M C 1.293 177.687 176.300 0.156 0.000 1.067 64 M CA 0.627 55.956 55.300 0.048 0.000 1.131 64 M CB -1.216 31.398 32.600 0.022 0.000 1.368 64 M HN -0.088 nan 8.290 nan 0.000 0.416 65 A N 0.223 123.084 122.820 0.069 0.000 2.312 65 A HA 0.716 5.037 4.320 0.001 0.000 0.328 65 A C -0.009 177.396 177.584 -0.299 0.000 1.158 65 A CA -0.512 51.505 52.037 -0.032 0.000 0.821 65 A CB 0.434 19.415 19.000 -0.033 0.000 1.170 65 A HN 0.370 nan 8.150 nan 0.000 0.490 66 A N 2.245 124.608 122.820 -0.762 0.000 2.386 66 A HA 0.596 4.916 4.320 0.001 0.000 0.248 66 A C -2.510 174.656 177.584 -0.697 0.000 1.082 66 A CA -1.125 50.033 52.037 -1.465 0.000 0.789 66 A CB -0.569 17.657 19.000 -1.289 0.000 1.025 66 A HN 0.565 nan 8.150 nan 0.000 0.490 67 P HA 0.237 nan 4.420 nan 0.000 0.281 67 P C -0.834 176.290 177.300 -0.294 0.000 1.252 67 P CA -0.138 62.733 63.100 -0.381 0.000 0.778 67 P CB 0.614 32.106 31.700 -0.348 0.000 0.895 68 K N 2.017 122.316 120.400 -0.168 0.000 2.234 68 K HA 0.447 4.767 4.320 0.001 0.000 0.282 68 K C -0.490 176.077 176.600 -0.055 0.000 1.039 68 K CA -0.581 55.658 56.287 -0.081 0.000 0.928 68 K CB 0.842 33.353 32.500 0.018 0.000 1.039 68 K HN 0.209 nan 8.250 nan 0.000 0.470 69 V N 3.134 123.002 119.914 -0.077 0.000 2.823 69 V HA 0.549 4.669 4.120 0.001 0.000 0.312 69 V C -0.462 175.585 176.094 -0.078 0.000 1.072 69 V CA -0.981 61.266 62.300 -0.088 0.000 0.937 69 V CB 2.062 33.792 31.823 -0.155 0.000 1.013 69 V HN 0.808 nan 8.190 nan 0.000 0.430 70 R N 2.196 122.646 120.500 -0.084 0.000 2.604 70 R HA 0.513 4.853 4.340 0.001 0.000 0.270 70 R C -1.999 174.259 176.300 -0.070 0.000 1.052 70 R CA -0.599 55.478 56.100 -0.038 0.000 0.902 70 R CB 1.631 31.950 30.300 0.031 0.000 1.233 70 R HN 0.507 nan 8.270 nan 0.000 0.455 71 F N 3.656 123.611 119.950 0.009 0.000 2.399 71 F HA 0.206 4.734 4.527 0.001 0.000 0.342 71 F C 1.513 177.337 175.800 0.040 0.000 1.106 71 F CA -0.196 57.822 58.000 0.031 0.000 1.196 71 F CB 1.214 40.231 39.000 0.029 0.000 1.163 71 F HN 0.435 nan 8.300 nan 0.000 0.547 72 M N 0.436 120.192 119.600 0.260 0.000 2.657 72 M HA 0.069 4.549 4.480 0.001 0.000 0.262 72 M C 0.531 176.916 176.300 0.143 0.000 1.213 72 M CA 0.649 56.036 55.300 0.144 0.000 1.182 72 M CB -0.422 32.232 32.600 0.089 0.000 1.303 72 M HN 0.350 nan 8.290 nan 0.000 0.501 73 T N 2.424 117.120 114.554 0.236 0.000 2.794 73 T HA 0.174 4.524 4.350 0.001 0.000 0.296 73 T C 0.350 175.137 174.700 0.145 0.000 0.949 73 T CA -0.292 61.912 62.100 0.173 0.000 1.101 73 T CB 1.362 70.357 68.868 0.211 0.000 0.905 73 T HN 0.093 nan 8.240 nan 0.000 0.516 74 K N 2.622 122.996 120.400 -0.044 0.000 2.469 74 K HA 0.360 4.680 4.320 0.001 0.000 0.274 74 K C -0.380 176.319 176.600 0.165 0.000 0.983 74 K CA 0.122 56.328 56.287 -0.134 0.000 0.974 74 K CB 0.326 32.336 32.500 -0.816 0.000 0.913 74 K HN 0.572 nan 8.250 nan 0.000 0.493 75 I N 2.559 123.313 120.570 0.307 0.000 2.785 75 I HA 0.132 4.303 4.170 0.001 0.000 0.293 75 I C -1.984 174.448 176.117 0.526 0.000 1.446 75 I CA -0.883 60.669 61.300 0.419 0.000 1.028 75 I CB 1.294 39.166 38.000 -0.214 0.000 1.349 75 I HN 0.655 nan 8.210 nan 0.000 0.438 76 Y N 7.796 128.357 120.300 0.434 0.000 2.504 76 Y HA 0.546 5.097 4.550 0.001 0.000 0.339 76 Y C -1.093 175.015 175.900 0.347 0.000 0.974 76 Y CA 0.039 58.182 58.100 0.072 0.000 1.232 76 Y CB 0.080 38.254 38.460 -0.478 0.000 1.108 76 Y HN 0.530 nan 8.280 nan 0.000 0.509 77 H N 7.908 126.789 119.070 -0.315 0.000 3.029 77 H HA 0.257 4.814 4.556 0.001 0.000 0.358 77 H C -2.507 172.495 175.328 -0.543 0.000 1.129 77 H CA -2.003 53.759 56.048 -0.477 0.000 1.230 77 H CB 3.061 32.535 29.762 -0.479 0.000 1.827 77 H HN 0.353 nan 8.280 nan 0.000 0.530 78 P HA -0.089 nan 4.420 nan 0.000 0.226 78 P C 0.051 177.284 177.300 -0.111 0.000 1.146 78 P CA 1.063 63.929 63.100 -0.391 0.000 0.773 78 P CB 0.415 31.767 31.700 -0.581 0.000 0.772 79 N N -0.634 118.151 118.700 0.143 0.000 2.203 79 N HA 0.109 4.850 4.740 0.001 0.000 0.207 79 N C -0.153 175.345 175.510 -0.020 0.000 1.130 79 N CA -0.155 52.913 53.050 0.031 0.000 0.861 79 N CB 0.708 39.189 38.487 -0.011 0.000 1.005 79 N HN 0.075 nan 8.380 nan 0.000 0.507 80 V N -2.894 117.007 119.914 -0.021 0.000 2.841 80 V HA 0.592 4.713 4.120 0.001 0.000 0.310 80 V C -1.012 175.095 176.094 0.022 0.000 1.090 80 V CA -1.022 61.282 62.300 0.007 0.000 0.930 80 V CB 2.294 34.115 31.823 -0.003 0.000 1.014 80 V HN -0.213 nan 8.190 nan 0.000 0.425 81 D N 2.485 122.917 120.400 0.053 0.000 2.506 81 D HA 0.429 5.069 4.640 0.001 0.000 0.272 81 D C 0.711 177.070 176.300 0.099 0.000 1.214 81 D CA -0.546 53.493 54.000 0.067 0.000 1.067 81 D CB 1.048 41.883 40.800 0.057 0.000 1.117 81 D HN 0.640 nan 8.370 nan 0.000 0.578 82 K N -0.222 120.242 120.400 0.108 0.000 2.211 82 K HA 0.041 4.361 4.320 0.001 0.000 0.203 82 K C 1.513 178.159 176.600 0.078 0.000 1.050 82 K CA 0.600 56.958 56.287 0.119 0.000 0.945 82 K CB -0.016 32.551 32.500 0.112 0.000 0.732 82 K HN 0.170 nan 8.250 nan 0.000 0.451 83 L N -0.606 120.658 121.223 0.068 0.000 2.554 83 L HA 0.145 4.485 4.340 0.001 0.000 0.226 83 L C 1.165 178.080 176.870 0.075 0.000 1.137 83 L CA 1.416 56.289 54.840 0.055 0.000 0.863 83 L CB -1.171 40.914 42.059 0.044 0.000 0.985 83 L HN 0.528 nan 8.230 nan 0.000 0.451 84 G N 0.614 109.476 108.800 0.103 0.000 2.175 84 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 84 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 84 G C 0.474 175.477 174.900 0.171 0.000 0.982 84 G CA 0.118 45.319 45.100 0.168 0.000 0.641 84 G HN 0.413 nan 8.290 nan 0.000 0.527 85 R N 0.835 121.396 120.500 0.102 0.000 2.491 85 R HA 0.489 4.830 4.340 0.001 0.000 0.283 85 R C 0.051 176.393 176.300 0.069 0.000 1.072 85 R CA -0.472 55.668 56.100 0.067 0.000 1.048 85 R CB 0.645 30.968 30.300 0.039 0.000 0.983 85 R HN 0.335 nan 8.270 nan 0.000 0.450 86 I N 2.274 122.865 120.570 0.036 0.000 2.342 86 I HA 0.096 4.266 4.170 0.001 0.000 0.291 86 I C 0.259 176.371 176.117 -0.008 0.000 1.010 86 I CA -0.778 60.531 61.300 0.015 0.000 1.308 86 I CB 1.386 39.363 38.000 -0.038 0.000 1.400 86 I HN 0.593 nan 8.210 nan 0.000 0.488 87 C N 8.726 128.021 119.300 -0.009 0.000 2.168 87 C HA 0.577 5.038 4.460 0.001 0.000 0.333 87 C C -0.255 174.726 174.990 -0.015 0.000 1.106 87 C CA -0.358 58.654 59.018 -0.010 0.000 1.574 87 C CB -1.238 26.498 27.740 -0.007 0.000 2.055 87 C HN 0.726 nan 8.230 nan 0.000 0.473 88 L N 5.089 126.305 121.223 -0.012 0.000 2.431 88 L HA 0.401 4.742 4.340 0.001 0.000 0.266 88 L C 0.629 177.508 176.870 0.016 0.000 0.978 88 L CA -0.400 54.437 54.840 -0.005 0.000 0.822 88 L CB 1.793 43.844 42.059 -0.013 0.000 1.310 88 L HN 0.502 nan 8.230 nan 0.000 0.409 89 D N 2.086 122.499 120.400 0.023 0.000 2.103 89 D HA -0.236 4.404 4.640 0.001 0.000 0.190 89 D C 1.830 178.178 176.300 0.079 0.000 0.997 89 D CA 1.684 55.708 54.000 0.039 0.000 0.833 89 D CB 0.111 40.928 40.800 0.028 0.000 0.961 89 D HN 0.600 nan 8.370 nan 0.000 0.447 90 I N -0.222 120.407 120.570 0.098 0.000 2.623 90 I HA -0.252 3.919 4.170 0.001 0.000 0.261 90 I C 0.957 177.273 176.117 0.331 0.000 1.204 90 I CA 0.940 62.359 61.300 0.197 0.000 1.444 90 I CB 0.178 38.282 38.000 0.174 0.000 1.094 90 I HN -0.018 nan 8.210 nan 0.000 0.451 91 L N 0.102 121.411 121.223 0.143 0.000 2.640 91 L HA 0.157 4.497 4.340 0.001 0.000 0.230 91 L C 1.546 178.408 176.870 -0.013 0.000 1.123 91 L CA 0.551 55.395 54.840 0.008 0.000 0.900 91 L CB -0.309 41.706 42.059 -0.073 0.000 1.146 91 L HN 0.122 nan 8.230 nan 0.000 0.484 92 K N -0.185 120.249 120.400 0.057 0.000 4.501 92 K HA 0.065 4.385 4.320 0.001 0.000 0.199 92 K C 0.912 177.561 176.600 0.082 0.000 1.152 92 K CA 0.499 56.810 56.287 0.040 0.000 1.896 92 K CB 0.118 32.635 32.500 0.028 0.000 2.663 92 K HN 0.079 nan 8.250 nan 0.000 0.544 93 D N 0.374 120.816 120.400 0.070 0.000 2.240 93 D HA -0.076 4.565 4.640 0.001 0.000 0.206 93 D C 0.725 177.077 176.300 0.087 0.000 0.963 93 D CA 0.541 54.584 54.000 0.072 0.000 0.863 93 D CB 0.090 40.915 40.800 0.041 0.000 0.973 93 D HN 0.093 nan 8.370 nan 0.000 0.501 94 K N 0.576 121.028 120.400 0.087 0.000 2.589 94 K HA 0.029 4.350 4.320 0.001 0.000 0.204 94 K C 0.323 176.979 176.600 0.094 0.000 1.029 94 K CA -0.333 55.992 56.287 0.064 0.000 1.177 94 K CB -0.363 32.160 32.500 0.039 0.000 0.902 94 K HN 0.415 nan 8.250 nan 0.000 0.501 95 W N 1.052 122.331 121.300 -0.035 0.000 2.253 95 W HA 0.277 4.937 4.660 0.001 0.000 0.348 95 W C -0.428 176.057 176.519 -0.058 0.000 1.229 95 W CA -0.030 57.288 57.345 -0.046 0.000 1.335 95 W CB 1.255 30.689 29.460 -0.043 0.000 1.165 95 W HN -0.035 nan 8.180 nan 0.000 0.631 96 S N 3.612 118.600 115.700 -1.188 0.000 2.543 96 S HA 0.329 4.799 4.470 0.001 0.000 0.273 96 S C -2.238 171.772 174.600 -0.983 0.000 1.152 96 S CA -1.162 56.571 58.200 -0.779 0.000 0.910 96 S CB 1.938 64.849 63.200 -0.483 0.000 1.105 96 S HN 0.221 nan 8.310 nan 0.000 0.465 97 P HA 0.052 nan 4.420 nan 0.000 0.231 97 P C 0.897 177.980 177.300 -0.361 0.000 1.154 97 P CA 1.106 64.001 63.100 -0.340 0.000 0.762 97 P CB 0.012 31.601 31.700 -0.185 0.000 0.790 98 A N -1.454 121.117 122.820 -0.416 0.000 2.095 98 A HA 0.097 4.417 4.320 0.001 0.000 0.212 98 A C 1.049 178.427 177.584 -0.343 0.000 1.162 98 A CA 0.192 52.044 52.037 -0.308 0.000 0.753 98 A CB -0.652 18.199 19.000 -0.249 0.000 0.840 98 A HN 0.104 nan 8.150 nan 0.000 0.468 99 L N -0.022 120.848 121.223 -0.589 0.000 2.472 99 L HA 0.262 4.603 4.340 0.001 0.000 0.260 99 L C 0.395 177.118 176.870 -0.245 0.000 1.209 99 L CA -0.110 54.408 54.840 -0.538 0.000 0.817 99 L CB 0.298 41.732 42.059 -1.041 0.000 1.106 99 L HN 0.417 nan 8.230 nan 0.000 0.479 100 Q N -0.133 119.669 119.800 0.003 0.000 2.683 100 Q HA 0.384 4.725 4.340 0.001 0.000 0.302 100 Q C 0.814 176.952 176.000 0.229 0.000 1.042 100 Q CA -0.927 54.983 55.803 0.179 0.000 0.773 100 Q CB 2.162 30.942 28.738 0.070 0.000 1.508 100 Q HN 0.462 nan 8.270 nan 0.000 0.459 101 I N 0.482 121.132 120.570 0.133 0.000 2.286 101 I HA -0.280 3.890 4.170 0.001 0.000 0.248 101 I C 2.546 178.632 176.117 -0.052 0.000 1.115 101 I CA 1.366 62.641 61.300 -0.041 0.000 1.392 101 I CB -0.310 37.513 38.000 -0.296 0.000 1.065 101 I HN 0.613 nan 8.210 nan 0.000 0.418 102 R N 0.983 121.461 120.500 -0.036 0.000 2.091 102 R HA -0.177 4.163 4.340 0.001 0.000 0.238 102 R C 2.141 178.435 176.300 -0.009 0.000 1.136 102 R CA 2.199 58.280 56.100 -0.032 0.000 0.959 102 R CB -0.415 29.872 30.300 -0.021 0.000 0.856 102 R HN 0.272 nan 8.270 nan 0.000 0.437 103 T N 0.390 114.956 114.554 0.019 0.000 2.746 103 T HA -0.094 4.256 4.350 0.001 0.000 0.267 103 T C 1.868 176.596 174.700 0.048 0.000 1.039 103 T CA 1.474 63.591 62.100 0.028 0.000 1.142 103 T CB -0.167 68.720 68.868 0.030 0.000 0.866 103 T HN 0.061 nan 8.240 nan 0.000 0.444 104 V N 1.510 121.469 119.914 0.076 0.000 2.379 104 V HA -0.066 4.054 4.120 0.001 0.000 0.245 104 V C 2.554 178.630 176.094 -0.029 0.000 1.044 104 V CA 0.999 63.325 62.300 0.042 0.000 1.036 104 V CB -0.608 31.228 31.823 0.023 0.000 0.664 104 V HN 0.350 nan 8.190 nan 0.000 0.453 105 L N -0.515 120.678 121.223 -0.051 0.000 2.013 105 L HA -0.207 4.134 4.340 0.001 0.000 0.212 105 L C 2.377 179.221 176.870 -0.044 0.000 1.073 105 L CA 2.099 56.899 54.840 -0.066 0.000 0.753 105 L CB -1.165 40.854 42.059 -0.066 0.000 0.890 105 L HN 0.318 nan 8.230 nan 0.000 0.432 106 L N -1.236 119.972 121.223 -0.025 0.000 2.046 106 L HA -0.221 4.120 4.340 0.001 0.000 0.208 106 L C 2.619 179.479 176.870 -0.017 0.000 1.077 106 L CA 1.051 55.882 54.840 -0.015 0.000 0.747 106 L CB -0.378 41.676 42.059 -0.008 0.000 0.896 106 L HN 0.236 nan 8.230 nan 0.000 0.432 107 S N 0.126 115.817 115.700 -0.015 0.000 2.356 107 S HA -0.154 4.316 4.470 0.001 0.000 0.223 107 S C 1.924 176.501 174.600 -0.040 0.000 1.032 107 S CA 1.344 59.535 58.200 -0.016 0.000 1.005 107 S CB -0.267 62.933 63.200 -0.000 0.000 0.867 107 S HN 0.286 nan 8.310 nan 0.000 0.449 108 I N 1.591 122.122 120.570 -0.065 0.000 2.208 108 I HA -0.270 3.900 4.170 0.001 0.000 0.245 108 I C 2.793 178.856 176.117 -0.091 0.000 1.097 108 I CA 1.521 62.759 61.300 -0.104 0.000 1.363 108 I CB -0.458 37.443 38.000 -0.164 0.000 1.051 108 I HN 0.407 nan 8.210 nan 0.000 0.413 109 Q N 1.416 121.181 119.800 -0.059 0.000 2.119 109 Q HA -0.195 4.146 4.340 0.001 0.000 0.201 109 Q C 2.275 178.268 176.000 -0.012 0.000 0.972 109 Q CA 1.736 57.520 55.803 -0.031 0.000 0.847 109 Q CB -0.081 28.653 28.738 -0.007 0.000 0.903 109 Q HN 0.520 nan 8.270 nan 0.000 0.433 110 A N 0.524 123.339 122.820 -0.008 0.000 1.969 110 A HA -0.103 4.218 4.320 0.001 0.000 0.218 110 A C 1.907 179.501 177.584 0.017 0.000 1.169 110 A CA 0.783 52.827 52.037 0.011 0.000 0.635 110 A CB -0.429 18.576 19.000 0.007 0.000 0.810 110 A HN 0.433 nan 8.150 nan 0.000 0.445 111 L N -0.410 120.804 121.223 -0.016 0.000 2.265 111 L HA -0.067 4.274 4.340 0.001 0.000 0.215 111 L C 2.231 179.134 176.870 0.056 0.000 1.117 111 L CA 1.226 56.058 54.840 -0.013 0.000 0.782 111 L CB -0.487 41.506 42.059 -0.109 0.000 0.914 111 L HN 0.391 nan 8.230 nan 0.000 0.441 112 L N -2.353 118.859 121.223 -0.018 0.000 2.102 112 L HA -0.089 4.252 4.340 0.001 0.000 0.202 112 L C 2.489 179.501 176.870 0.237 0.000 1.076 112 L CA 1.102 55.960 54.840 0.029 0.000 0.761 112 L CB -0.550 41.432 42.059 -0.129 0.000 0.921 112 L HN 0.201 nan 8.230 nan 0.000 0.444 113 S N -0.378 115.411 115.700 0.148 0.000 2.440 113 S HA -0.017 4.453 4.470 0.001 0.000 0.238 113 S C 0.697 175.381 174.600 0.140 0.000 1.010 113 S CA 0.884 59.172 58.200 0.148 0.000 0.972 113 S CB -0.077 63.181 63.200 0.095 0.000 0.774 113 S HN 0.386 nan 8.310 nan 0.000 0.501 114 A N 1.028 123.924 122.820 0.127 0.000 2.562 114 A HA 0.567 4.888 4.320 0.001 0.000 0.297 114 A C -3.136 174.472 177.584 0.040 0.000 1.100 114 A CA -1.118 50.972 52.037 0.088 0.000 0.914 114 A CB 0.522 19.559 19.000 0.063 0.000 1.490 114 A HN 0.252 nan 8.150 nan 0.000 0.391 115 P HA 0.047 nan 4.420 nan 0.000 0.265 115 P C -0.246 176.943 177.300 -0.186 0.000 1.187 115 P CA 0.338 63.278 63.100 -0.267 0.000 0.766 115 P CB 0.379 31.490 31.700 -0.982 0.000 0.820 116 N N 2.797 121.418 118.700 -0.131 0.000 2.800 116 N HA 0.216 4.957 4.740 0.001 0.000 0.240 116 N C -2.080 173.362 175.510 -0.114 0.000 1.096 116 N CA -2.017 50.980 53.050 -0.087 0.000 0.877 116 N CB 0.547 39.012 38.487 -0.037 0.000 1.138 116 N HN 0.165 nan 8.380 nan 0.000 0.509 117 P HA -0.013 nan 4.420 nan 0.000 0.311 117 P C -1.609 175.660 177.300 -0.052 0.000 1.543 117 P CA 0.742 63.775 63.100 -0.112 0.000 0.766 117 P CB -0.469 31.195 31.700 -0.060 0.000 1.711 118 D N -1.187 119.186 120.400 -0.045 0.000 2.590 118 D HA 0.037 4.677 4.640 0.001 0.000 0.121 118 D C -0.798 175.491 176.300 -0.017 0.000 0.991 118 D CA -0.546 53.440 54.000 -0.023 0.000 1.462 118 D CB -0.953 39.840 40.800 -0.012 0.000 2.533 118 D HN 0.040 nan 8.370 nan 0.000 0.758 119 D N -0.069 120.323 120.400 -0.014 0.000 2.817 119 D HA 0.143 4.783 4.640 0.001 0.000 0.316 119 D C -2.451 173.848 176.300 -0.002 0.000 1.565 119 D CA -0.127 53.869 54.000 -0.007 0.000 0.901 119 D CB -0.155 40.639 40.800 -0.008 0.000 1.520 119 D HN 0.292 nan 8.370 nan 0.000 0.404 120 P HA 0.488 nan 4.420 nan 0.000 0.338 120 P C -0.255 177.038 177.300 -0.012 0.000 1.417 120 P CA -0.524 62.573 63.100 -0.005 0.000 0.868 120 P CB 1.011 32.711 31.700 -0.000 0.000 2.131 121 L N -2.556 118.661 121.223 -0.011 0.000 2.653 121 L HA 0.461 4.802 4.340 0.001 0.000 0.257 121 L C -1.089 175.773 176.870 -0.013 0.000 0.969 121 L CA -1.296 53.531 54.840 -0.020 0.000 0.869 121 L CB 1.796 43.834 42.059 -0.034 0.000 1.439 121 L HN 0.217 nan 8.230 nan 0.000 0.414 122 A N 2.525 125.334 122.820 -0.019 0.000 2.489 122 A HA 0.092 4.412 4.320 0.001 0.000 0.289 122 A C 1.070 178.652 177.584 -0.003 0.000 1.216 122 A CA 0.302 52.335 52.037 -0.007 0.000 0.883 122 A CB -0.402 18.591 19.000 -0.012 0.000 1.110 122 A HN 0.883 nan 8.150 nan 0.000 0.523 123 N N 3.021 121.728 118.700 0.011 0.000 1.156 123 N HA -0.384 4.356 4.740 0.001 0.000 0.125 123 N C 1.120 176.647 175.510 0.027 0.000 0.332 123 N CA 2.795 55.857 53.050 0.020 0.000 0.861 123 N CB -0.787 37.718 38.487 0.029 0.000 1.035 123 N HN 0.858 nan 8.380 nan 0.000 1.307 124 D N 0.789 121.215 120.400 0.044 0.000 2.133 124 D HA -0.238 4.402 4.640 0.001 0.000 0.456 124 D C 2.161 178.499 176.300 0.064 0.000 1.394 124 D CA 3.049 57.089 54.000 0.067 0.000 1.368 124 D CB -1.080 39.778 40.800 0.097 0.000 2.045 124 D HN 0.289 nan 8.370 nan 0.000 0.641 125 V N 0.694 120.637 119.914 0.048 0.000 2.277 125 V HA -0.374 3.747 4.120 0.001 0.000 0.261 125 V C 2.760 178.877 176.094 0.038 0.000 1.091 125 V CA 3.473 65.754 62.300 -0.031 0.000 1.090 125 V CB -1.680 29.926 31.823 -0.362 0.000 0.704 125 V HN 0.693 nan 8.190 nan 0.000 0.455 126 A N -0.402 122.405 122.820 -0.022 0.000 1.893 126 A HA -0.418 3.903 4.320 0.001 0.000 0.222 126 A C 2.195 179.814 177.584 0.057 0.000 1.309 126 A CA 3.000 55.028 52.037 -0.015 0.000 0.681 126 A CB -0.731 18.258 19.000 -0.019 0.000 0.842 126 A HN 0.644 nan 8.150 nan 0.000 0.468 127 E N -0.873 119.364 120.200 0.062 0.000 2.170 127 E HA -0.052 4.299 4.350 0.001 0.000 0.191 127 E C 2.182 178.838 176.600 0.094 0.000 0.981 127 E CA 1.063 57.505 56.400 0.070 0.000 0.830 127 E CB -0.202 29.526 29.700 0.047 0.000 0.775 127 E HN 0.737 nan 8.360 nan 0.000 0.470 128 Q N -0.930 118.938 119.800 0.114 0.000 2.170 128 Q HA -0.150 4.191 4.340 0.001 0.000 0.203 128 Q C 1.486 177.547 176.000 0.102 0.000 0.976 128 Q CA 1.044 56.911 55.803 0.107 0.000 0.858 128 Q CB -0.223 28.610 28.738 0.158 0.000 0.907 128 Q HN 0.443 nan 8.270 nan 0.000 0.433 129 W N 0.919 122.201 121.300 -0.029 0.000 2.678 129 W HA -0.040 4.620 4.660 0.001 0.000 0.256 129 W C 1.309 177.803 176.519 -0.041 0.000 1.280 129 W CA 0.807 58.122 57.345 -0.050 0.000 1.345 129 W CB 0.292 29.680 29.460 -0.121 0.000 1.118 129 W HN 0.056 nan 8.180 nan 0.000 0.629 130 K N -0.663 119.837 120.400 0.167 0.000 2.078 130 K HA -0.017 4.304 4.320 0.001 0.000 0.203 130 K C 1.864 178.489 176.600 0.043 0.000 1.043 130 K CA 1.703 58.049 56.287 0.098 0.000 0.960 130 K CB -0.757 31.787 32.500 0.073 0.000 0.761 130 K HN -0.011 nan 8.250 nan 0.000 0.448 131 T N 1.619 116.190 114.554 0.027 0.000 2.684 131 T HA -0.014 4.336 4.350 0.001 0.000 0.253 131 T C 0.983 175.667 174.700 -0.026 0.000 1.057 131 T CA 0.813 62.914 62.100 0.003 0.000 1.162 131 T CB -0.278 68.593 68.868 0.005 0.000 0.868 131 T HN 0.246 nan 8.240 nan 0.000 0.409 132 N N 2.103 120.776 118.700 -0.045 0.000 3.331 132 N HA 0.146 4.887 4.740 0.001 0.000 0.303 132 N C 0.938 176.353 175.510 -0.159 0.000 1.326 132 N CA -0.131 52.868 53.050 -0.085 0.000 1.207 132 N CB 0.532 38.970 38.487 -0.082 0.000 1.477 132 N HN 0.469 nan 8.380 nan 0.000 0.541 133 E N 1.451 121.554 120.200 -0.161 0.000 2.219 133 E HA -0.242 4.109 4.350 0.001 0.000 0.198 133 E C 1.805 178.200 176.600 -0.343 0.000 0.998 133 E CA 1.109 57.335 56.400 -0.291 0.000 0.818 133 E CB 0.157 29.765 29.700 -0.153 0.000 0.741 133 E HN 0.567 nan 8.360 nan 0.000 0.477 134 A N 0.658 123.347 122.820 -0.219 0.000 1.897 134 A HA -0.213 4.108 4.320 0.001 0.000 0.215 134 A C 2.119 179.563 177.584 -0.233 0.000 1.181 134 A CA 1.472 53.391 52.037 -0.197 0.000 0.620 134 A CB -0.529 18.395 19.000 -0.127 0.000 0.821 134 A HN 0.403 nan 8.150 nan 0.000 0.443 135 Q N -0.380 119.290 119.800 -0.217 0.000 2.079 135 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 135 Q C 2.162 177.979 176.000 -0.305 0.000 0.974 135 Q CA 1.603 57.278 55.803 -0.214 0.000 0.840 135 Q CB -0.371 28.271 28.738 -0.159 0.000 0.898 135 Q HN 0.569 nan 8.270 nan 0.000 0.430 136 A N 0.983 123.566 122.820 -0.396 0.000 1.883 136 A HA -0.205 4.115 4.320 0.001 0.000 0.217 136 A C 2.027 179.179 177.584 -0.721 0.000 1.186 136 A CA 1.575 53.290 52.037 -0.537 0.000 0.624 136 A CB -0.794 17.657 19.000 -0.916 0.000 0.822 136 A HN 0.518 nan 8.150 nan 0.000 0.444 137 I N -0.664 119.450 120.570 -0.759 0.000 2.226 137 I HA -0.249 3.921 4.170 0.001 0.000 0.245 137 I C 2.582 178.516 176.117 -0.305 0.000 1.100 137 I CA 1.846 62.830 61.300 -0.527 0.000 1.374 137 I CB -0.287 37.492 38.000 -0.368 0.000 1.057 137 I HN 0.480 nan 8.210 nan 0.000 0.413 138 E N 0.984 121.030 120.200 -0.257 0.000 2.110 138 E HA -0.189 4.161 4.350 0.001 0.000 0.193 138 E C 1.964 178.464 176.600 -0.166 0.000 0.988 138 E CA 2.032 58.329 56.400 -0.172 0.000 0.804 138 E CB -0.293 29.320 29.700 -0.145 0.000 0.745 138 E HN 0.322 nan 8.360 nan 0.000 0.458 139 T N 0.107 114.499 114.554 -0.270 0.000 2.777 139 T HA -0.064 4.287 4.350 0.001 0.000 0.266 139 T C 1.810 176.342 174.700 -0.280 0.000 1.040 139 T CA 1.457 63.329 62.100 -0.379 0.000 1.141 139 T CB -0.482 67.905 68.868 -0.801 0.000 0.868 139 T HN 0.369 nan 8.240 nan 0.000 0.444 140 A N 1.865 124.608 122.820 -0.128 0.000 1.898 140 A HA -0.079 4.241 4.320 0.001 0.000 0.216 140 A C 2.392 180.046 177.584 0.116 0.000 1.181 140 A CA 1.106 53.231 52.037 0.146 0.000 0.620 140 A CB -0.409 18.689 19.000 0.164 0.000 0.819 140 A HN 0.376 nan 8.150 nan 0.000 0.442 141 R N -0.466 120.024 120.500 -0.018 0.000 2.081 141 R HA -0.075 4.266 4.340 0.001 0.000 0.235 141 R C 2.499 178.870 176.300 0.118 0.000 1.131 141 R CA 1.175 57.291 56.100 0.026 0.000 0.960 141 R CB -0.516 29.767 30.300 -0.030 0.000 0.856 141 R HN 0.510 nan 8.270 nan 0.000 0.436 142 A N 0.743 123.631 122.820 0.113 0.000 1.877 142 A HA -0.181 4.140 4.320 0.001 0.000 0.216 142 A C 1.652 179.420 177.584 0.306 0.000 1.186 142 A CA 1.158 53.292 52.037 0.162 0.000 0.620 142 A CB -0.794 18.294 19.000 0.147 0.000 0.822 142 A HN 0.377 nan 8.150 nan 0.000 0.443 143 W N 0.489 121.863 121.300 0.123 0.000 2.374 143 W HA -0.044 4.616 4.660 0.001 0.000 0.288 143 W C 2.581 179.278 176.519 0.296 0.000 1.218 143 W CA 1.601 59.102 57.345 0.260 0.000 1.245 143 W CB -1.240 28.454 29.460 0.391 0.000 1.126 143 W HN 0.291 nan 8.180 nan 0.000 0.545 144 T N 0.325 115.190 114.554 0.519 0.000 2.821 144 T HA -0.195 4.155 4.350 0.001 0.000 0.267 144 T C 1.833 176.648 174.700 0.191 0.000 1.046 144 T CA 1.854 64.213 62.100 0.433 0.000 1.139 144 T CB -0.201 68.974 68.868 0.511 0.000 0.871 144 T HN 0.293 nan 8.240 nan 0.000 0.454 145 R N 0.983 121.565 120.500 0.136 0.000 2.115 145 R HA 0.154 4.495 4.340 0.001 0.000 0.226 145 R C 2.401 178.675 176.300 -0.043 0.000 1.100 145 R CA 0.966 57.090 56.100 0.040 0.000 0.980 145 R CB -0.656 29.662 30.300 0.030 0.000 0.875 145 R HN 0.337 nan 8.270 nan 0.000 0.445 146 L N -0.162 121.002 121.223 -0.098 0.000 2.095 146 L HA -0.034 4.306 4.340 0.001 0.000 0.204 146 L C 1.074 177.641 176.870 -0.505 0.000 1.080 146 L CA 1.276 55.891 54.840 -0.374 0.000 0.759 146 L CB 0.117 41.815 42.059 -0.601 0.000 0.914 146 L HN 0.206 nan 8.230 nan 0.000 0.439 147 Y N -1.816 118.461 120.300 -0.038 0.000 2.426 147 Y HA 0.378 4.928 4.550 0.001 0.000 0.249 147 Y C 1.258 177.089 175.900 -0.115 0.000 1.103 147 Y CA 0.218 58.275 58.100 -0.071 0.000 1.256 147 Y CB 0.440 38.858 38.460 -0.070 0.000 1.208 147 Y HN 0.095 nan 8.280 nan 0.000 0.519 148 A N -0.372 122.424 122.820 -0.039 0.000 2.643 148 A HA 0.474 4.795 4.320 0.001 0.000 0.295 148 A C 0.539 178.018 177.584 -0.176 0.000 1.065 148 A CA -0.161 51.716 52.037 -0.267 0.000 0.986 148 A CB -0.346 18.146 19.000 -0.848 0.000 1.212 148 A HN 0.320 nan 8.150 nan 0.000 0.516 149 M N -0.290 119.261 119.600 -0.082 0.000 2.414 149 M HA 0.227 4.707 4.480 0.001 0.000 0.357 149 M C -0.062 176.215 176.300 -0.037 0.000 1.059 149 M CA 0.166 55.438 55.300 -0.047 0.000 0.959 149 M CB 0.368 32.954 32.600 -0.023 0.000 1.522 149 M HN 0.417 nan 8.290 nan 0.000 0.551 150 N N 0.000 118.675 118.700 -0.042 0.000 1.763 150 N HA 0.000 4.741 4.740 0.001 0.000 0.220 150 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 150 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667