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 2g3w_1_A DATA FIRST_RESID 4 DATA SEQUENCE TATVRRAELQ ISDXDRGYYA NHSLTLAQHP SETDERLXVR LLAFALFADD DATA SEQUENCE RLEFGRGLSN DDEPDLWRRD YTGDPDLWID LGQPDESRVR KACNRSREAV DATA SEQUENCE VIGYGGQATE TWWKKHANAX GRYRNLRVIE LDSQATEALG ALIQRGXRFD DATA SEQUENCE VIIQDGEVQX LADHGSVTLT PXVRQAPAE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.639 174.700 -0.102 0.000 1.109 4 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 4 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 5 A N 2.816 125.569 122.820 -0.113 0.000 2.425 5 A HA 0.747 5.068 4.320 0.001 0.000 0.242 5 A C 0.875 178.421 177.584 -0.064 0.000 1.077 5 A CA -0.015 51.963 52.037 -0.098 0.000 0.781 5 A CB 0.076 19.026 19.000 -0.084 0.000 1.020 5 A HN 1.621 nan 8.150 nan 0.000 0.494 6 T N -1.025 113.496 114.554 -0.056 0.000 2.861 6 T HA 0.578 4.929 4.350 0.001 0.000 0.287 6 T C -0.653 174.018 174.700 -0.048 0.000 1.003 6 T CA -0.692 61.381 62.100 -0.046 0.000 0.977 6 T CB 1.076 69.919 68.868 -0.041 0.000 0.996 6 T HN 0.592 nan 8.240 nan 0.000 0.448 7 V N 4.146 124.035 119.914 -0.041 0.000 2.465 7 V HA 0.531 4.652 4.120 0.001 0.000 0.279 7 V C 0.465 176.534 176.094 -0.042 0.000 1.045 7 V CA -0.788 61.485 62.300 -0.044 0.000 0.938 7 V CB 0.828 32.633 31.823 -0.031 0.000 0.986 7 V HN 0.837 nan 8.190 nan 0.000 0.467 8 R N 3.976 124.444 120.500 -0.054 0.000 2.711 8 R HA 0.656 4.997 4.340 0.001 0.000 0.284 8 R C -0.707 175.573 176.300 -0.034 0.000 0.968 8 R CA -0.941 55.134 56.100 -0.042 0.000 0.924 8 R CB 2.421 32.692 30.300 -0.048 0.000 1.162 8 R HN 0.599 nan 8.270 nan 0.000 0.465 9 R N 0.608 121.101 120.500 -0.012 0.000 2.474 9 R HA 0.604 4.945 4.340 0.001 0.000 0.295 9 R C -0.846 175.471 176.300 0.027 0.000 0.980 9 R CA -0.550 55.552 56.100 0.003 0.000 0.934 9 R CB 1.973 32.276 30.300 0.006 0.000 1.101 9 R HN 0.646 nan 8.270 nan 0.000 0.469 10 A N 2.694 125.538 122.820 0.040 0.000 2.381 10 A HA 0.343 4.664 4.320 0.001 0.000 0.299 10 A C -1.096 176.542 177.584 0.089 0.000 1.049 10 A CA -0.886 51.205 52.037 0.089 0.000 0.715 10 A CB 1.374 20.428 19.000 0.089 0.000 1.222 10 A HN 0.564 nan 8.150 nan 0.000 0.428 11 E N 2.575 122.844 120.200 0.115 0.000 2.133 11 E HA 0.483 4.834 4.350 0.001 0.000 0.274 11 E C -1.161 175.542 176.600 0.171 0.000 0.930 11 E CA -0.285 56.184 56.400 0.114 0.000 0.770 11 E CB 1.853 31.599 29.700 0.076 0.000 1.104 11 E HN 0.582 nan 8.360 nan 0.000 0.403 12 L N 2.596 123.934 121.223 0.191 0.000 2.319 12 L HA 0.296 4.636 4.340 0.001 0.000 0.281 12 L C -0.093 176.912 176.870 0.225 0.000 1.005 12 L CA -0.919 54.061 54.840 0.233 0.000 0.828 12 L CB 1.498 43.702 42.059 0.241 0.000 1.227 12 L HN 0.252 nan 8.230 nan 0.000 0.415 13 Q N 4.080 123.995 119.800 0.191 0.000 2.398 13 Q HA 0.504 4.845 4.340 0.001 0.000 0.251 13 Q C -0.978 175.130 176.000 0.180 0.000 0.999 13 Q CA 0.062 55.963 55.803 0.164 0.000 0.874 13 Q CB 0.865 29.674 28.738 0.117 0.000 1.215 13 Q HN 0.503 nan 8.270 nan 0.000 0.470 14 I N 2.121 122.816 120.570 0.209 0.000 2.359 14 I HA 0.372 4.543 4.170 0.001 0.000 0.294 14 I C -0.274 175.944 176.117 0.168 0.000 0.987 14 I CA -0.669 60.753 61.300 0.204 0.000 1.225 14 I CB 1.849 40.032 38.000 0.306 0.000 1.366 14 I HN 0.445 nan 8.210 nan 0.000 0.466 15 S N 4.613 120.393 115.700 0.133 0.000 2.542 15 S HA 0.247 4.718 4.470 0.001 0.000 0.245 15 S C -0.582 174.007 174.600 -0.018 0.000 1.325 15 S CA -0.685 57.604 58.200 0.149 0.000 1.176 15 S CB 0.552 63.910 63.200 0.263 0.000 1.045 15 S HN 0.583 nan 8.310 nan 0.000 0.481 19 R N 0.739 121.203 120.500 -0.061 0.000 2.265 19 R HA 0.353 4.694 4.340 0.001 0.000 0.194 19 R C 0.978 177.277 176.300 -0.002 0.000 0.931 19 R CA 0.839 56.914 56.100 -0.042 0.000 1.032 19 R CB 0.748 31.009 30.300 -0.066 0.000 0.980 19 R HN 0.145 nan 8.270 nan 0.000 0.497 20 G N 1.220 110.003 108.800 -0.029 0.000 2.246 20 G HA2 -0.324 3.637 3.960 0.001 0.000 0.273 20 G HA3 -0.324 3.637 3.960 0.001 0.000 0.273 20 G C -0.651 174.209 174.900 -0.067 0.000 1.055 20 G CA 0.189 45.303 45.100 0.024 0.000 0.851 20 G HN 0.411 nan 8.290 nan 0.000 0.500 21 Y N 0.481 120.497 120.300 -0.474 0.000 2.356 21 Y HA 0.637 5.188 4.550 0.001 0.000 0.334 21 Y C -0.558 174.917 175.900 -0.709 0.000 0.958 21 Y CA -1.508 56.357 58.100 -0.392 0.000 1.196 21 Y CB 0.929 39.257 38.460 -0.220 0.000 1.137 21 Y HN 0.194 nan 8.280 nan 0.000 0.485 22 Y N 4.496 124.579 120.300 -0.362 0.000 2.332 22 Y HA 0.794 5.345 4.550 0.001 0.000 0.326 22 Y C -0.175 175.469 175.900 -0.425 0.000 0.978 22 Y CA -0.749 57.199 58.100 -0.253 0.000 1.205 22 Y CB 1.361 39.750 38.460 -0.118 0.000 1.131 22 Y HN 0.709 nan 8.280 nan 0.000 0.462 23 A N 2.687 125.373 122.820 -0.223 0.000 2.610 23 A HA 0.548 4.869 4.320 0.001 0.000 0.291 23 A C -1.817 175.770 177.584 0.006 0.000 1.086 23 A CA -0.965 50.963 52.037 -0.182 0.000 0.677 23 A CB 1.896 20.680 19.000 -0.359 0.000 1.278 23 A HN 0.621 nan 8.150 nan 0.000 0.414 24 N N 0.851 119.498 118.700 -0.089 0.000 2.372 24 N HA 0.400 5.141 4.740 0.001 0.000 0.291 24 N C -1.578 173.816 175.510 -0.192 0.000 1.024 24 N CA -0.232 52.800 53.050 -0.029 0.000 0.873 24 N CB 0.843 39.323 38.487 -0.012 0.000 1.206 24 N HN 0.698 nan 8.380 nan 0.000 0.486 25 H N 1.043 120.184 119.070 0.118 0.000 2.658 25 H HA 0.147 4.704 4.556 0.001 0.000 0.337 25 H C -0.765 174.586 175.328 0.038 0.000 1.009 25 H CA -0.426 55.681 56.048 0.098 0.000 1.231 25 H CB 1.801 31.649 29.762 0.143 0.000 1.508 25 H HN 0.351 nan 8.280 nan 0.000 0.517 26 S N 5.210 120.975 115.700 0.108 0.000 2.404 26 S HA 0.406 4.877 4.470 0.001 0.000 0.309 26 S C -0.183 174.445 174.600 0.046 0.000 1.076 26 S CA -0.666 57.574 58.200 0.066 0.000 1.095 26 S CB -0.430 62.797 63.200 0.045 0.000 0.972 26 S HN 0.400 nan 8.310 nan 0.000 0.484 27 L N 3.567 124.801 121.223 0.020 0.000 2.322 27 L HA 0.637 4.978 4.340 0.001 0.000 0.269 27 L C 0.097 176.982 176.870 0.025 0.000 1.012 27 L CA -0.812 54.028 54.840 0.000 0.000 0.815 27 L CB 2.342 44.357 42.059 -0.074 0.000 1.295 27 L HN 0.415 nan 8.230 nan 0.000 0.438 28 T N 2.399 116.981 114.554 0.047 0.000 2.881 28 T HA 0.679 5.030 4.350 0.001 0.000 0.290 28 T C -0.904 173.767 174.700 -0.050 0.000 1.000 28 T CA -0.372 61.733 62.100 0.007 0.000 0.978 28 T CB 1.397 70.282 68.868 0.027 0.000 0.997 28 T HN 0.157 nan 8.240 nan 0.000 0.443 29 L N 2.783 123.914 121.223 -0.153 0.000 2.376 29 L HA 0.732 5.072 4.340 0.001 0.000 0.275 29 L C 0.122 176.878 176.870 -0.190 0.000 0.987 29 L CA -0.733 53.915 54.840 -0.319 0.000 0.828 29 L CB 1.707 43.475 42.059 -0.484 0.000 1.249 29 L HN 0.730 nan 8.230 nan 0.000 0.409 30 A N 2.927 125.652 122.820 -0.158 0.000 2.302 30 A HA 0.442 4.763 4.320 0.001 0.000 0.295 30 A C -0.104 177.424 177.584 -0.094 0.000 1.235 30 A CA -0.277 51.706 52.037 -0.090 0.000 0.876 30 A CB 0.272 19.245 19.000 -0.045 0.000 1.133 30 A HN 0.730 nan 8.150 nan 0.000 0.533 31 Q N 2.560 122.314 119.800 -0.076 0.000 2.337 31 Q HA 0.193 4.533 4.340 0.001 0.000 0.255 31 Q C -0.214 175.780 176.000 -0.010 0.000 0.997 31 Q CA -0.354 55.418 55.803 -0.051 0.000 0.925 31 Q CB 0.158 28.864 28.738 -0.054 0.000 1.212 31 Q HN 0.881 nan 8.270 nan 0.000 0.436 32 H N 5.064 124.092 119.070 -0.070 0.000 2.948 32 H HA 0.014 4.571 4.556 0.001 0.000 0.351 32 H C -1.765 173.539 175.328 -0.040 0.000 1.079 32 H CA -0.761 55.256 56.048 -0.051 0.000 1.407 32 H CB 1.062 30.793 29.762 -0.052 0.000 1.373 32 H HN 0.564 nan 8.280 nan 0.000 0.605 33 P HA -0.128 nan 4.420 nan 0.000 0.219 33 P C 0.702 177.998 177.300 -0.007 0.000 1.146 33 P CA 1.519 64.499 63.100 -0.200 0.000 0.808 33 P CB 0.338 31.873 31.700 -0.276 0.000 0.779 34 S N -1.287 114.566 115.700 0.256 0.000 2.593 34 S HA 0.003 4.473 4.470 0.001 0.000 0.217 34 S C 0.713 175.400 174.600 0.146 0.000 0.966 34 S CA -0.071 58.272 58.200 0.238 0.000 0.914 34 S CB -0.488 62.871 63.200 0.265 0.000 0.776 34 S HN 0.263 nan 8.310 nan 0.000 0.523 35 E N 2.954 123.239 120.200 0.142 0.000 2.146 35 E HA 0.201 4.552 4.350 0.001 0.000 0.282 35 E C 0.044 176.664 176.600 0.034 0.000 0.989 35 E CA -0.445 55.993 56.400 0.063 0.000 0.799 35 E CB 0.697 30.425 29.700 0.047 0.000 1.088 35 E HN 0.263 nan 8.360 nan 0.000 0.397 36 T N 1.901 116.474 114.554 0.031 0.000 2.813 36 T HA 0.042 4.393 4.350 0.001 0.000 0.297 36 T C 0.747 175.450 174.700 0.005 0.000 1.036 36 T CA -0.644 61.471 62.100 0.024 0.000 1.044 36 T CB 0.794 69.687 68.868 0.041 0.000 0.993 36 T HN 0.371 nan 8.240 nan 0.000 0.535 37 D N 0.140 120.542 120.400 0.004 0.000 2.133 37 D HA -0.138 4.503 4.640 0.001 0.000 0.195 37 D C 1.867 178.156 176.300 -0.019 0.000 0.997 37 D CA 1.654 55.650 54.000 -0.006 0.000 0.840 37 D CB -0.330 40.474 40.800 0.008 0.000 0.947 37 D HN 0.902 nan 8.370 nan 0.000 0.452 38 E N 0.614 120.812 120.200 -0.004 0.000 2.049 38 E HA -0.247 4.103 4.350 0.001 0.000 0.198 38 E C 2.207 178.745 176.600 -0.103 0.000 1.007 38 E CA 1.021 57.407 56.400 -0.023 0.000 0.809 38 E CB 0.055 29.784 29.700 0.048 0.000 0.749 38 E HN 0.088 nan 8.360 nan 0.000 0.450 39 R N 0.278 120.746 120.500 -0.054 0.000 2.081 39 R HA -0.087 4.254 4.340 0.001 0.000 0.235 39 R C 1.503 177.714 176.300 -0.148 0.000 1.131 39 R CA 0.570 56.600 56.100 -0.118 0.000 0.960 39 R CB -0.388 29.926 30.300 0.023 0.000 0.856 39 R HN 0.197 nan 8.270 nan 0.000 0.436 43 R N 0.173 120.607 120.500 -0.111 0.000 2.081 43 R HA -0.075 4.265 4.340 0.001 0.000 0.235 43 R C 2.154 178.565 176.300 0.185 0.000 1.131 43 R CA 1.908 58.032 56.100 0.039 0.000 0.960 43 R CB -0.303 29.988 30.300 -0.016 0.000 0.856 43 R HN 0.420 nan 8.270 nan 0.000 0.436 44 L N 1.234 122.490 121.223 0.055 0.000 2.017 44 L HA -0.167 4.173 4.340 0.001 0.000 0.208 44 L C 2.192 179.108 176.870 0.078 0.000 1.073 44 L CA 1.455 56.354 54.840 0.098 0.000 0.745 44 L CB -0.644 41.383 42.059 -0.053 0.000 0.894 44 L HN 0.105 nan 8.230 nan 0.000 0.432 45 L N -0.083 121.116 121.223 -0.039 0.000 2.042 45 L HA -0.156 4.185 4.340 0.001 0.000 0.210 45 L C 2.478 179.364 176.870 0.027 0.000 1.076 45 L CA 2.168 56.974 54.840 -0.057 0.000 0.749 45 L CB -1.138 40.852 42.059 -0.115 0.000 0.893 45 L HN 0.303 nan 8.230 nan 0.000 0.432 46 A N -1.031 121.839 122.820 0.083 0.000 1.902 46 A HA -0.259 4.062 4.320 0.001 0.000 0.217 46 A C 2.268 179.966 177.584 0.190 0.000 1.181 46 A CA 1.795 53.929 52.037 0.161 0.000 0.623 46 A CB -1.210 17.872 19.000 0.137 0.000 0.818 46 A HN 0.535 nan 8.150 nan 0.000 0.443 47 F N 1.006 120.982 119.950 0.043 0.000 2.095 47 F HA -0.170 4.358 4.527 0.001 0.000 0.298 47 F C 2.560 178.288 175.800 -0.121 0.000 1.104 47 F CA 1.346 59.298 58.000 -0.080 0.000 1.232 47 F CB -0.470 38.457 39.000 -0.122 0.000 0.987 47 F HN 0.249 nan 8.300 nan 0.000 0.475 48 A N 0.213 123.136 122.820 0.171 0.000 1.933 48 A HA -0.122 4.199 4.320 0.001 0.000 0.218 48 A C 2.265 179.760 177.584 -0.147 0.000 1.175 48 A CA 1.641 53.700 52.037 0.037 0.000 0.628 48 A CB -1.132 17.891 19.000 0.038 0.000 0.814 48 A HN 0.488 nan 8.150 nan 0.000 0.444 49 L N -2.575 118.532 121.223 -0.194 0.000 2.201 49 L HA -0.063 4.278 4.340 0.001 0.000 0.212 49 L C 1.147 177.522 176.870 -0.826 0.000 1.105 49 L CA 0.960 55.515 54.840 -0.475 0.000 0.775 49 L CB -0.241 41.520 42.059 -0.497 0.000 0.913 49 L HN 0.404 nan 8.230 nan 0.000 0.440 50 F N -0.445 119.319 119.950 -0.310 0.000 2.735 50 F HA 0.378 4.905 4.527 0.001 0.000 0.308 50 F C 1.085 176.538 175.800 -0.578 0.000 1.112 50 F CA -0.819 56.952 58.000 -0.382 0.000 1.235 50 F CB -0.085 38.728 39.000 -0.312 0.000 1.027 50 F HN -0.186 nan 8.300 nan 0.000 0.528 51 A N 0.658 123.116 122.820 -0.603 0.000 2.511 51 A HA 0.361 4.682 4.320 0.001 0.000 0.242 51 A C -0.432 176.756 177.584 -0.660 0.000 1.069 51 A CA 0.505 52.067 52.037 -0.791 0.000 0.763 51 A CB 0.051 18.735 19.000 -0.527 0.000 1.001 51 A HN 0.403 nan 8.150 nan 0.000 0.498 52 D N -0.485 119.671 120.400 -0.407 0.000 2.602 52 D HA 0.306 4.947 4.640 0.001 0.000 0.236 52 D C 0.640 177.046 176.300 0.178 0.000 1.209 52 D CA -0.055 53.901 54.000 -0.073 0.000 0.831 52 D CB 1.188 41.885 40.800 -0.171 0.000 1.478 52 D HN 0.489 nan 8.370 nan 0.000 0.438 53 D N 1.261 121.809 120.400 0.247 0.000 2.265 53 D HA -0.177 4.463 4.640 0.001 0.000 0.208 53 D C 0.945 177.331 176.300 0.142 0.000 0.977 53 D CA 1.020 55.161 54.000 0.235 0.000 0.871 53 D CB 0.125 41.022 40.800 0.162 0.000 0.925 53 D HN 0.348 nan 8.370 nan 0.000 0.485 54 R N -0.812 119.711 120.500 0.038 0.000 2.404 54 R HA 0.216 4.556 4.340 0.001 0.000 0.237 54 R C 0.261 176.504 176.300 -0.096 0.000 0.907 54 R CA -0.741 55.333 56.100 -0.044 0.000 1.063 54 R CB 0.461 30.687 30.300 -0.124 0.000 1.134 54 R HN 0.065 nan 8.270 nan 0.000 0.529 55 L N 2.502 123.638 121.223 -0.146 0.000 2.499 55 L HA 0.033 4.374 4.340 0.001 0.000 0.273 55 L C -0.335 176.494 176.870 -0.068 0.000 1.195 55 L CA 0.951 55.637 54.840 -0.257 0.000 0.882 55 L CB 0.326 41.957 42.059 -0.713 0.000 1.133 55 L HN 0.051 nan 8.230 nan 0.000 0.483 56 E N 3.467 123.649 120.200 -0.030 0.000 2.317 56 E HA 0.363 4.714 4.350 0.001 0.000 0.270 56 E C -1.280 175.355 176.600 0.059 0.000 0.885 56 E CA -0.773 55.662 56.400 0.059 0.000 0.760 56 E CB 1.411 31.181 29.700 0.116 0.000 1.227 56 E HN 0.319 nan 8.360 nan 0.000 0.434 57 F N 1.145 121.234 119.950 0.232 0.000 2.495 57 F HA 0.302 4.829 4.527 0.001 0.000 0.365 57 F C 1.237 177.077 175.800 0.067 0.000 1.090 57 F CA 0.140 58.203 58.000 0.106 0.000 1.235 57 F CB 0.500 39.532 39.000 0.054 0.000 1.119 57 F HN 0.405 nan 8.300 nan 0.000 0.562 58 G N 2.093 110.902 108.800 0.014 0.000 2.522 58 G HA2 0.528 4.489 3.960 0.001 0.000 0.304 58 G HA3 0.528 4.489 3.960 0.001 0.000 0.304 58 G C -0.523 174.294 174.900 -0.138 0.000 1.210 58 G CA -1.009 43.949 45.100 -0.237 0.000 0.960 58 G HN 0.572 nan 8.290 nan 0.000 0.497 59 R N 0.216 120.620 120.500 -0.159 0.000 4.017 59 R HA 0.289 4.629 4.340 0.001 0.000 0.272 59 R C 1.457 177.640 176.300 -0.195 0.000 1.516 59 R CA 0.117 56.146 56.100 -0.119 0.000 1.519 59 R CB 0.524 30.796 30.300 -0.046 0.000 1.422 59 R HN 0.499 nan 8.270 nan 0.000 0.719 60 G N 0.054 108.696 108.800 -0.263 0.000 2.807 60 G HA2 -0.126 3.835 3.960 0.001 0.000 0.207 60 G HA3 -0.126 3.835 3.960 0.001 0.000 0.207 60 G C 0.842 175.614 174.900 -0.214 0.000 1.151 60 G CA 0.296 45.230 45.100 -0.278 0.000 0.800 60 G HN 0.416 nan 8.290 nan 0.000 0.523 61 L N -0.187 120.902 121.223 -0.223 0.000 2.638 61 L HA 0.180 4.521 4.340 0.001 0.000 0.232 61 L C 0.860 177.532 176.870 -0.330 0.000 1.099 61 L CA 0.078 54.724 54.840 -0.323 0.000 0.883 61 L CB 0.487 42.261 42.059 -0.476 0.000 1.136 61 L HN 0.002 nan 8.230 nan 0.000 0.492 62 S N 1.348 116.939 115.700 -0.181 0.000 3.869 62 S HA 0.042 4.512 4.470 0.001 0.000 0.241 62 S C 1.050 175.595 174.600 -0.092 0.000 1.363 62 S CA -0.397 57.749 58.200 -0.091 0.000 0.894 62 S CB -0.251 62.936 63.200 -0.023 0.000 1.519 62 S HN 0.433 nan 8.310 nan 0.000 0.470 63 N N 1.912 120.551 118.700 -0.101 0.000 2.635 63 N HA -0.174 4.566 4.740 0.001 0.000 0.191 63 N C 1.138 176.613 175.510 -0.058 0.000 1.155 63 N CA 0.812 53.804 53.050 -0.097 0.000 0.927 63 N CB -0.078 38.356 38.487 -0.088 0.000 0.976 63 N HN 0.544 nan 8.380 nan 0.000 0.448 64 D N 1.185 121.563 120.400 -0.037 0.000 2.119 64 D HA -0.280 4.361 4.640 0.001 0.000 0.199 64 D C 0.981 177.289 176.300 0.015 0.000 0.987 64 D CA 1.718 55.715 54.000 -0.004 0.000 0.858 64 D CB -0.791 40.013 40.800 0.007 0.000 1.008 64 D HN 0.423 nan 8.370 nan 0.000 0.450 65 D N -0.018 120.384 120.400 0.003 0.000 2.366 65 D HA 0.020 4.660 4.640 0.001 0.000 0.205 65 D C -0.117 176.163 176.300 -0.034 0.000 1.022 65 D CA 0.079 54.112 54.000 0.055 0.000 0.868 65 D CB 0.458 41.305 40.800 0.079 0.000 0.953 65 D HN 0.269 nan 8.370 nan 0.000 0.514 66 E N 0.755 120.783 120.200 -0.286 0.000 2.244 66 E HA 0.342 4.693 4.350 0.001 0.000 0.266 66 E C -2.360 173.649 176.600 -0.984 0.000 0.914 66 E CA -2.165 53.734 56.400 -0.835 0.000 0.794 66 E CB 2.054 31.271 29.700 -0.805 0.000 1.210 66 E HN 0.121 nan 8.360 nan 0.000 0.414 67 P HA 0.089 nan 4.420 nan 0.000 0.282 67 P C -0.205 176.603 177.300 -0.820 0.000 1.287 67 P CA -0.241 62.064 63.100 -1.325 0.000 0.792 67 P CB 0.995 31.489 31.700 -2.011 0.000 1.163 68 D N -0.891 119.212 120.400 -0.497 0.000 2.149 68 D HA 0.012 4.653 4.640 0.001 0.000 0.201 68 D C 0.517 176.701 176.300 -0.192 0.000 0.972 68 D CA 1.629 55.466 54.000 -0.271 0.000 0.835 68 D CB 0.031 40.749 40.800 -0.138 0.000 0.966 68 D HN 0.189 nan 8.370 nan 0.000 0.476 69 L N -0.674 120.379 121.223 -0.283 0.000 2.393 69 L HA 0.474 4.815 4.340 0.001 0.000 0.260 69 L C -1.331 175.428 176.870 -0.184 0.000 1.002 69 L CA -0.980 53.756 54.840 -0.173 0.000 0.818 69 L CB 2.165 44.155 42.059 -0.115 0.000 1.369 69 L HN -0.020 nan 8.230 nan 0.000 0.412 70 W N 0.471 121.608 121.300 -0.272 0.000 3.248 70 W HA 0.680 5.341 4.660 0.002 0.000 0.311 70 W C -1.445 174.953 176.519 -0.202 0.000 1.258 70 W CA -1.615 55.583 57.345 -0.245 0.000 1.191 70 W CB 1.191 30.497 29.460 -0.257 0.000 1.389 70 W HN 0.583 nan 8.180 nan 0.000 0.561 71 R N 2.645 123.136 120.500 -0.015 0.000 2.387 71 R HA 0.731 5.072 4.340 0.001 0.000 0.314 71 R C -0.600 175.575 176.300 -0.209 0.000 0.958 71 R CA -0.671 55.332 56.100 -0.160 0.000 0.846 71 R CB 1.262 31.475 30.300 -0.146 0.000 1.147 71 R HN 0.715 nan 8.270 nan 0.000 0.447 72 R N 2.207 122.500 120.500 -0.345 0.000 2.637 72 R HA 0.191 4.531 4.340 0.001 0.000 0.291 72 R C -0.558 175.545 176.300 -0.328 0.000 0.963 72 R CA -0.948 54.944 56.100 -0.347 0.000 0.901 72 R CB 1.433 31.417 30.300 -0.527 0.000 1.160 72 R HN 0.750 nan 8.270 nan 0.000 0.457 73 D N 0.460 120.713 120.400 -0.245 0.000 2.372 73 D HA -0.111 4.529 4.640 0.001 0.000 0.243 73 D C 0.378 176.501 176.300 -0.295 0.000 1.297 73 D CA -0.001 53.839 54.000 -0.266 0.000 0.958 73 D CB 0.341 41.080 40.800 -0.102 0.000 1.114 73 D HN 0.448 nan 8.370 nan 0.000 0.496 74 Y N -1.721 118.551 120.300 -0.048 0.000 2.632 74 Y HA 0.039 4.590 4.550 0.001 0.000 0.301 74 Y C 2.018 177.893 175.900 -0.040 0.000 1.172 74 Y CA 1.132 59.207 58.100 -0.042 0.000 1.328 74 Y CB -0.362 38.082 38.460 -0.027 0.000 1.016 74 Y HN 0.579 nan 8.280 nan 0.000 0.529 75 T N -5.594 108.990 114.554 0.050 0.000 3.040 75 T HA 0.503 4.853 4.350 0.001 0.000 0.266 75 T C 1.638 176.322 174.700 -0.026 0.000 1.005 75 T CA 0.370 62.484 62.100 0.022 0.000 0.906 75 T CB 0.355 69.240 68.868 0.028 0.000 1.082 75 T HN 0.325 nan 8.240 nan 0.000 0.531 76 G N 1.466 110.219 108.800 -0.079 0.000 2.259 76 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 76 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 76 G C -0.337 174.479 174.900 -0.139 0.000 1.001 76 G CA -0.153 44.870 45.100 -0.128 0.000 0.627 76 G HN 0.577 nan 8.290 nan 0.000 0.501 77 D N 2.799 123.153 120.400 -0.077 0.000 2.389 77 D HA 0.421 5.062 4.640 0.001 0.000 0.247 77 D C -2.374 173.900 176.300 -0.043 0.000 1.128 77 D CA -0.803 53.176 54.000 -0.034 0.000 0.884 77 D CB 0.991 41.788 40.800 -0.005 0.000 1.194 77 D HN 0.118 nan 8.370 nan 0.000 0.441 78 P HA 0.025 nan 4.420 nan 0.000 0.267 78 P C 0.255 177.594 177.300 0.065 0.000 1.209 78 P CA 0.056 63.217 63.100 0.103 0.000 0.763 78 P CB 0.738 32.682 31.700 0.406 0.000 0.816 79 D N 1.796 122.202 120.400 0.010 0.000 2.216 79 D HA 0.068 4.709 4.640 0.001 0.000 0.208 79 D C 0.190 176.507 176.300 0.028 0.000 0.960 79 D CA 1.169 55.170 54.000 0.001 0.000 0.861 79 D CB 0.246 41.019 40.800 -0.046 0.000 0.985 79 D HN 0.159 nan 8.370 nan 0.000 0.493 80 L N -0.024 121.231 121.223 0.054 0.000 2.464 80 L HA 0.386 4.726 4.340 0.001 0.000 0.266 80 L C -2.117 174.849 176.870 0.160 0.000 0.965 80 L CA -0.635 54.231 54.840 0.043 0.000 0.833 80 L CB 2.347 44.366 42.059 -0.066 0.000 1.296 80 L HN -0.126 nan 8.230 nan 0.000 0.405 81 W N 8.155 129.413 121.300 -0.070 0.000 2.647 81 W HA 0.577 5.237 4.660 0.001 0.000 0.328 81 W C -1.984 174.446 176.519 -0.150 0.000 1.018 81 W CA -0.891 56.427 57.345 -0.045 0.000 1.245 81 W CB 1.503 30.951 29.460 -0.019 0.000 1.356 81 W HN 0.386 nan 8.180 nan 0.000 0.443 82 I N 6.169 126.652 120.570 -0.146 0.000 2.389 82 I HA 0.210 4.380 4.170 0.001 0.000 0.288 82 I C -0.389 175.630 176.117 -0.162 0.000 0.999 82 I CA -0.374 60.829 61.300 -0.161 0.000 1.129 82 I CB 1.688 39.522 38.000 -0.277 0.000 1.288 82 I HN 0.108 nan 8.210 nan 0.000 0.444 83 D N 7.078 127.463 120.400 -0.025 0.000 2.375 83 D HA 0.555 5.196 4.640 0.001 0.000 0.247 83 D C -0.449 175.841 176.300 -0.017 0.000 1.061 83 D CA -0.286 53.699 54.000 -0.025 0.000 0.834 83 D CB 2.469 43.316 40.800 0.078 0.000 1.247 83 D HN 0.263 nan 8.370 nan 0.000 0.489 84 L N 1.228 122.441 121.223 -0.016 0.000 2.360 84 L HA 0.698 5.039 4.340 0.001 0.000 0.271 84 L C 1.436 178.333 176.870 0.046 0.000 1.057 84 L CA -0.378 54.494 54.840 0.053 0.000 0.803 84 L CB 1.163 43.269 42.059 0.078 0.000 1.207 84 L HN 0.635 nan 8.230 nan 0.000 0.445 85 G N 1.919 110.765 108.800 0.077 0.000 2.481 85 G HA2 -0.252 3.709 3.960 0.001 0.000 0.230 85 G HA3 -0.252 3.709 3.960 0.001 0.000 0.230 85 G C -0.332 174.347 174.900 -0.369 0.000 1.210 85 G CA -0.285 44.717 45.100 -0.164 0.000 0.936 85 G HN 0.556 nan 8.290 nan 0.000 0.583 86 Q N 1.832 121.374 119.800 -0.431 0.000 2.851 86 Q HA 0.458 4.799 4.340 0.001 0.000 0.331 86 Q C -2.232 173.529 176.000 -0.397 0.000 0.979 86 Q CA -1.261 54.113 55.803 -0.715 0.000 0.955 86 Q CB 1.129 29.487 28.738 -0.633 0.000 1.298 86 Q HN 0.616 nan 8.270 nan 0.000 0.432 87 P HA -0.026 nan 4.420 nan 0.000 0.267 87 P C -0.388 176.931 177.300 0.031 0.000 1.200 87 P CA -0.125 62.937 63.100 -0.063 0.000 0.772 87 P CB 0.676 32.371 31.700 -0.007 0.000 0.855 88 D N 0.802 121.220 120.400 0.031 0.000 2.363 88 D HA -0.046 4.595 4.640 0.001 0.000 0.240 88 D C 0.933 177.252 176.300 0.033 0.000 1.236 88 D CA -0.175 53.857 54.000 0.053 0.000 0.927 88 D CB 0.405 41.228 40.800 0.037 0.000 1.150 88 D HN 0.397 nan 8.370 nan 0.000 0.458 89 E N -0.081 120.116 120.200 -0.005 0.000 2.130 89 E HA -0.181 4.169 4.350 0.001 0.000 0.196 89 E C 1.904 178.508 176.600 0.007 0.000 0.998 89 E CA 1.477 57.866 56.400 -0.019 0.000 0.806 89 E CB -0.119 29.564 29.700 -0.029 0.000 0.738 89 E HN 0.408 nan 8.360 nan 0.000 0.459 90 S N 0.110 115.813 115.700 0.004 0.000 2.406 90 S HA -0.044 4.427 4.470 0.001 0.000 0.228 90 S C 1.813 176.397 174.600 -0.028 0.000 1.020 90 S CA 0.373 58.571 58.200 -0.004 0.000 0.965 90 S CB 0.044 63.244 63.200 0.000 0.000 0.798 90 S HN 0.095 nan 8.310 nan 0.000 0.488 91 R N 1.346 121.834 120.500 -0.019 0.000 2.090 91 R HA 0.065 4.406 4.340 0.001 0.000 0.228 91 R C 2.081 178.334 176.300 -0.079 0.000 1.110 91 R CA 0.894 56.980 56.100 -0.024 0.000 0.973 91 R CB -1.105 29.204 30.300 0.015 0.000 0.869 91 R HN 0.322 nan 8.270 nan 0.000 0.440 92 V N 0.829 120.702 119.914 -0.067 0.000 2.307 92 V HA -0.198 3.922 4.120 0.001 0.000 0.245 92 V C 2.657 178.552 176.094 -0.331 0.000 1.045 92 V CA 1.991 64.198 62.300 -0.156 0.000 1.024 92 V CB -0.559 31.226 31.823 -0.063 0.000 0.651 92 V HN 0.324 nan 8.190 nan 0.000 0.449 93 R N 0.440 120.828 120.500 -0.186 0.000 2.083 93 R HA -0.233 4.108 4.340 0.001 0.000 0.237 93 R C 2.474 178.652 176.300 -0.202 0.000 1.137 93 R CA 2.168 58.191 56.100 -0.128 0.000 0.951 93 R CB -0.343 29.993 30.300 0.060 0.000 0.851 93 R HN 0.471 nan 8.270 nan 0.000 0.434 94 K N -0.031 120.247 120.400 -0.203 0.000 2.032 94 K HA -0.172 4.148 4.320 0.001 0.000 0.209 94 K C 1.914 178.213 176.600 -0.502 0.000 1.048 94 K CA 1.695 57.819 56.287 -0.272 0.000 0.927 94 K CB -0.241 32.129 32.500 -0.218 0.000 0.712 94 K HN 0.283 nan 8.250 nan 0.000 0.441 95 A N 0.840 123.278 122.820 -0.636 0.000 1.902 95 A HA -0.171 4.150 4.320 0.001 0.000 0.217 95 A C 2.476 179.675 177.584 -0.642 0.000 1.181 95 A CA 1.683 53.096 52.037 -1.039 0.000 0.623 95 A CB -0.974 17.483 19.000 -0.905 0.000 0.818 95 A HN 0.584 nan 8.150 nan 0.000 0.443 96 C N -0.867 118.152 119.300 -0.469 0.000 2.435 96 C HA -0.045 4.415 4.460 0.001 0.000 0.279 96 C C 2.618 177.486 174.990 -0.203 0.000 1.321 96 C CA 1.324 60.147 59.018 -0.324 0.000 1.752 96 C CB -1.494 25.990 27.740 -0.425 0.000 1.959 96 C HN 0.802 nan 8.230 nan 0.000 0.500 97 N N 0.191 118.765 118.700 -0.209 0.000 2.354 97 N HA -0.025 4.716 4.740 0.001 0.000 0.179 97 N C 1.950 177.370 175.510 -0.149 0.000 1.021 97 N CA 0.900 53.873 53.050 -0.128 0.000 0.887 97 N CB -0.101 38.328 38.487 -0.096 0.000 0.974 97 N HN 0.302 nan 8.380 nan 0.000 0.437 98 R N -0.830 119.515 120.500 -0.258 0.000 2.254 98 R HA 0.195 4.535 4.340 0.001 0.000 0.195 98 R C -0.102 176.130 176.300 -0.113 0.000 0.957 98 R CA 0.125 56.095 56.100 -0.217 0.000 1.024 98 R CB 0.184 30.254 30.300 -0.382 0.000 0.952 98 R HN 0.108 nan 8.270 nan 0.000 0.484 99 S N -0.739 114.883 115.700 -0.130 0.000 2.569 99 S HA 0.288 4.759 4.470 0.001 0.000 0.280 99 S C 0.673 175.262 174.600 -0.018 0.000 1.111 99 S CA -0.773 57.424 58.200 -0.005 0.000 0.887 99 S CB 2.485 65.747 63.200 0.104 0.000 1.095 99 S HN 0.114 nan 8.310 nan 0.000 0.476 100 R N 1.105 121.612 120.500 0.012 0.000 2.083 100 R HA 0.029 4.370 4.340 0.001 0.000 0.237 100 R C 0.294 176.595 176.300 0.001 0.000 1.137 100 R CA 1.430 57.533 56.100 0.005 0.000 0.951 100 R CB -0.082 30.224 30.300 0.009 0.000 0.851 100 R HN 0.769 nan 8.270 nan 0.000 0.434 101 E N -0.780 119.423 120.200 0.007 0.000 2.272 101 E HA 0.463 4.814 4.350 0.001 0.000 0.269 101 E C -1.952 174.647 176.600 -0.002 0.000 0.877 101 E CA -0.651 55.748 56.400 -0.002 0.000 0.755 101 E CB 1.993 31.693 29.700 -0.001 0.000 1.192 101 E HN 0.307 nan 8.360 nan 0.000 0.422 102 A N 3.080 125.883 122.820 -0.030 0.000 2.337 102 A HA 0.687 5.007 4.320 0.001 0.000 0.329 102 A C -1.138 176.433 177.584 -0.022 0.000 1.146 102 A CA -0.594 51.429 52.037 -0.024 0.000 0.800 102 A CB 1.489 20.404 19.000 -0.141 0.000 1.220 102 A HN 0.352 nan 8.150 nan 0.000 0.472 103 V N 2.095 122.001 119.914 -0.013 0.000 2.638 103 V HA 0.490 4.610 4.120 0.001 0.000 0.306 103 V C -0.538 175.563 176.094 0.013 0.000 1.052 103 V CA -0.601 61.669 62.300 -0.050 0.000 0.885 103 V CB 1.655 33.315 31.823 -0.271 0.000 0.999 103 V HN 0.661 nan 8.190 nan 0.000 0.424 104 V N 5.740 125.691 119.914 0.061 0.000 2.417 104 V HA 0.522 4.642 4.120 0.001 0.000 0.291 104 V C -0.249 175.884 176.094 0.065 0.000 1.024 104 V CA -0.360 61.981 62.300 0.067 0.000 0.861 104 V CB 1.813 33.722 31.823 0.143 0.000 0.985 104 V HN 0.713 nan 8.190 nan 0.000 0.436 105 I N 4.590 125.186 120.570 0.043 0.000 2.405 105 I HA 0.477 4.648 4.170 0.001 0.000 0.280 105 I C 0.830 177.010 176.117 0.106 0.000 1.027 105 I CA -0.142 61.207 61.300 0.081 0.000 1.161 105 I CB 1.388 39.438 38.000 0.084 0.000 1.300 105 I HN 0.721 nan 8.210 nan 0.000 0.463 106 G N 4.309 113.145 108.800 0.060 0.000 2.451 106 G HA2 0.413 4.374 3.960 0.001 0.000 0.303 106 G HA3 0.413 4.374 3.960 0.001 0.000 0.303 106 G C -0.547 174.443 174.900 0.151 0.000 1.166 106 G CA -0.129 44.974 45.100 0.005 0.000 0.884 106 G HN 0.742 nan 8.290 nan 0.000 0.514 107 Y N -1.659 118.605 120.300 -0.060 0.000 2.979 107 Y HA 0.418 4.969 4.550 0.001 0.000 0.251 107 Y C 0.993 176.878 175.900 -0.026 0.000 1.092 107 Y CA -0.563 57.517 58.100 -0.033 0.000 1.206 107 Y CB 0.071 38.511 38.460 -0.033 0.000 1.254 107 Y HN 0.555 nan 8.280 nan 0.000 0.625 108 G N 0.152 108.810 108.800 -0.237 0.000 3.393 108 G HA2 0.486 4.446 3.960 0.001 0.000 0.255 108 G HA3 0.486 4.446 3.960 0.001 0.000 0.255 108 G C 0.900 175.753 174.900 -0.078 0.000 1.097 108 G CA 0.265 45.224 45.100 -0.236 0.000 0.780 108 G HN 1.099 nan 8.290 nan 0.000 0.540 109 G N 0.577 109.367 108.800 -0.018 0.000 2.509 109 G HA2 -0.339 3.621 3.960 0.001 0.000 0.256 109 G HA3 -0.339 3.621 3.960 0.001 0.000 0.256 109 G C 1.070 175.990 174.900 0.033 0.000 1.152 109 G CA 0.376 45.485 45.100 0.015 0.000 0.951 109 G HN 0.188 nan 8.290 nan 0.000 0.559 110 Q N 0.027 119.846 119.800 0.033 0.000 2.152 110 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 110 Q C 3.188 179.228 176.000 0.068 0.000 0.985 110 Q CA 2.802 58.635 55.803 0.049 0.000 0.863 110 Q CB -0.707 28.053 28.738 0.037 0.000 0.904 110 Q HN 1.069 nan 8.270 nan 0.000 0.422 111 A N 0.357 123.205 122.820 0.046 0.000 1.908 111 A HA -0.178 4.143 4.320 0.001 0.000 0.218 111 A C 2.312 179.974 177.584 0.131 0.000 1.181 111 A CA 2.066 54.139 52.037 0.061 0.000 0.627 111 A CB -0.752 18.248 19.000 -0.000 0.000 0.818 111 A HN 0.388 nan 8.150 nan 0.000 0.445 112 T N -0.779 113.836 114.554 0.101 0.000 2.857 112 T HA -0.101 4.249 4.350 0.001 0.000 0.266 112 T C 1.855 176.771 174.700 0.360 0.000 1.048 112 T CA 1.388 63.603 62.100 0.191 0.000 1.139 112 T CB -0.171 68.738 68.868 0.069 0.000 0.874 112 T HN 0.733 nan 8.240 nan 0.000 0.455 113 E N 0.973 121.317 120.200 0.240 0.000 2.051 113 E HA -0.185 4.165 4.350 0.001 0.000 0.192 113 E C 2.372 179.128 176.600 0.260 0.000 0.991 113 E CA 1.748 58.299 56.400 0.251 0.000 0.799 113 E CB -0.145 29.646 29.700 0.152 0.000 0.748 113 E HN 0.643 nan 8.360 nan 0.000 0.449 114 T N -1.522 113.149 114.554 0.195 0.000 2.708 114 T HA -0.231 4.119 4.350 0.001 0.000 0.266 114 T C 1.628 176.417 174.700 0.149 0.000 1.037 114 T CA 1.203 63.384 62.100 0.134 0.000 1.146 114 T CB -0.991 67.933 68.868 0.094 0.000 0.865 114 T HN 0.536 nan 8.240 nan 0.000 0.435 115 W N 0.898 122.240 121.300 0.069 0.000 2.317 115 W HA -0.123 4.537 4.660 0.001 0.000 0.318 115 W C 2.364 178.979 176.519 0.161 0.000 1.227 115 W CA 1.311 58.729 57.345 0.121 0.000 1.269 115 W CB -0.603 28.971 29.460 0.190 0.000 1.155 115 W HN 0.367 nan 8.180 nan 0.000 0.484 116 W N 1.787 123.150 121.300 0.106 0.000 2.333 116 W HA -0.261 4.399 4.660 0.001 0.000 0.316 116 W C 1.935 178.337 176.519 -0.194 0.000 1.215 116 W CA 2.352 59.600 57.345 -0.160 0.000 1.278 116 W CB -0.624 28.880 29.460 0.074 0.000 1.154 116 W HN -0.064 nan 8.180 nan 0.000 0.486 117 K N 0.315 120.628 120.400 -0.144 0.000 2.097 117 K HA -0.227 4.093 4.320 0.001 0.000 0.206 117 K C 2.131 178.505 176.600 -0.375 0.000 1.049 117 K CA 1.603 57.746 56.287 -0.240 0.000 0.933 117 K CB -0.428 32.055 32.500 -0.029 0.000 0.717 117 K HN 0.108 nan 8.250 nan 0.000 0.442 118 K N 0.654 120.809 120.400 -0.408 0.000 2.026 118 K HA -0.176 4.144 4.320 0.001 0.000 0.208 118 K C 1.174 177.363 176.600 -0.684 0.000 1.048 118 K CA 1.668 57.625 56.287 -0.551 0.000 0.929 118 K CB 0.004 32.087 32.500 -0.694 0.000 0.713 118 K HN 0.339 nan 8.250 nan 0.000 0.439 119 H N -1.425 117.282 119.070 -0.605 0.000 2.652 119 H HA 0.275 4.831 4.556 0.001 0.000 0.274 119 H C 1.416 176.253 175.328 -0.819 0.000 1.021 119 H CA 0.158 55.812 56.048 -0.656 0.000 1.187 119 H CB 0.796 30.077 29.762 -0.801 0.000 1.505 119 H HN 0.282 nan 8.280 nan 0.000 0.530 120 A N 1.581 123.780 122.820 -1.035 0.000 1.883 120 A HA -0.305 4.015 4.320 0.001 0.000 0.217 120 A C 2.162 179.396 177.584 -0.584 0.000 1.186 120 A CA 2.182 53.444 52.037 -1.292 0.000 0.624 120 A CB -0.533 17.646 19.000 -1.368 0.000 0.822 120 A HN 0.424 nan 8.150 nan 0.000 0.444 121 N N 0.297 118.758 118.700 -0.397 0.000 2.104 121 N HA -0.033 4.708 4.740 0.001 0.000 0.190 121 N C 0.916 176.299 175.510 -0.211 0.000 1.024 121 N CA 1.273 54.182 53.050 -0.236 0.000 0.853 121 N CB -0.531 37.845 38.487 -0.186 0.000 1.008 121 N HN 0.529 nan 8.380 nan 0.000 0.424 125 R N -0.276 120.089 120.500 -0.226 0.000 2.285 125 R HA 0.144 4.485 4.340 0.001 0.000 0.213 125 R C -0.084 175.995 176.300 -0.369 0.000 1.068 125 R CA 0.455 56.347 56.100 -0.347 0.000 1.004 125 R CB -0.375 29.610 30.300 -0.525 0.000 0.873 125 R HN 0.307 nan 8.270 nan 0.000 0.467 126 Y N 1.445 121.739 120.300 -0.009 0.000 2.342 126 Y HA 0.305 4.855 4.550 0.001 0.000 0.334 126 Y C 1.216 177.123 175.900 0.012 0.000 1.067 126 Y CA -1.462 56.636 58.100 -0.003 0.000 1.128 126 Y CB 1.577 40.038 38.460 0.001 0.000 1.200 126 Y HN -0.031 nan 8.280 nan 0.000 0.464 127 R N 0.427 121.026 120.500 0.165 0.000 2.365 127 R HA 0.121 4.461 4.340 0.001 0.000 0.223 127 R C -0.189 176.162 176.300 0.085 0.000 0.899 127 R CA 0.396 56.555 56.100 0.099 0.000 1.059 127 R CB 0.152 30.488 30.300 0.060 0.000 1.086 127 R HN 0.616 nan 8.270 nan 0.000 0.522 128 N N 0.834 119.585 118.700 0.086 0.000 2.291 128 N HA 0.065 4.806 4.740 0.001 0.000 0.244 128 N C -0.656 174.870 175.510 0.028 0.000 1.216 128 N CA -0.457 52.620 53.050 0.045 0.000 0.879 128 N CB 0.531 39.031 38.487 0.021 0.000 1.167 128 N HN 0.153 nan 8.380 nan 0.000 0.515 129 L N 0.897 122.156 121.223 0.059 0.000 2.295 129 L HA 0.510 4.851 4.340 0.001 0.000 0.285 129 L C -0.203 176.717 176.870 0.083 0.000 1.035 129 L CA -0.555 54.312 54.840 0.046 0.000 0.806 129 L CB 1.301 43.399 42.059 0.065 0.000 1.214 129 L HN 0.138 nan 8.230 nan 0.000 0.426 130 R N 4.230 124.772 120.500 0.070 0.000 2.437 130 R HA 0.726 5.067 4.340 0.001 0.000 0.310 130 R C -1.896 174.472 176.300 0.113 0.000 0.955 130 R CA -0.606 55.548 56.100 0.091 0.000 0.851 130 R CB 1.477 31.831 30.300 0.090 0.000 1.161 130 R HN 0.573 nan 8.270 nan 0.000 0.446 131 V N 7.044 127.031 119.914 0.121 0.000 2.409 131 V HA 0.437 4.558 4.120 0.001 0.000 0.291 131 V C -0.024 176.103 176.094 0.056 0.000 1.020 131 V CA -0.715 61.675 62.300 0.150 0.000 0.848 131 V CB 1.450 33.439 31.823 0.277 0.000 0.990 131 V HN 0.731 nan 8.190 nan 0.000 0.430 132 I N 1.335 121.953 120.570 0.081 0.000 2.740 132 I HA 0.853 5.023 4.170 0.001 0.000 0.303 132 I C -0.663 175.483 176.117 0.049 0.000 1.044 132 I CA -0.600 60.724 61.300 0.041 0.000 1.064 132 I CB 2.306 40.348 38.000 0.070 0.000 1.249 132 I HN 0.696 nan 8.210 nan 0.000 0.433 133 E N 5.526 125.735 120.200 0.016 0.000 2.234 133 E HA 0.605 4.955 4.350 0.001 0.000 0.266 133 E C -1.855 174.768 176.600 0.037 0.000 0.877 133 E CA -0.796 55.627 56.400 0.039 0.000 0.758 133 E CB 1.967 31.680 29.700 0.022 0.000 1.170 133 E HN 0.742 nan 8.360 nan 0.000 0.415 134 L N 3.172 124.437 121.223 0.070 0.000 2.325 134 L HA 0.362 4.702 4.340 0.001 0.000 0.278 134 L C 0.305 177.217 176.870 0.070 0.000 1.023 134 L CA -1.070 53.805 54.840 0.059 0.000 0.811 134 L CB 1.421 43.518 42.059 0.064 0.000 1.249 134 L HN 0.631 nan 8.230 nan 0.000 0.431 135 D N 1.319 121.745 120.400 0.044 0.000 2.487 135 D HA -0.055 4.586 4.640 0.001 0.000 0.243 135 D C 1.071 177.408 176.300 0.061 0.000 1.154 135 D CA 0.117 54.143 54.000 0.043 0.000 0.876 135 D CB 1.300 42.115 40.800 0.025 0.000 1.161 135 D HN 0.705 nan 8.370 nan 0.000 0.478 136 S N 3.214 118.953 115.700 0.066 0.000 2.423 136 S HA -0.209 4.262 4.470 0.001 0.000 0.231 136 S C 1.647 176.286 174.600 0.065 0.000 1.014 136 S CA 0.731 58.982 58.200 0.085 0.000 0.965 136 S CB -0.047 63.187 63.200 0.057 0.000 0.785 136 S HN 0.623 nan 8.310 nan 0.000 0.495 137 Q N 0.926 120.752 119.800 0.043 0.000 2.172 137 Q HA 0.127 4.468 4.340 0.001 0.000 0.200 137 Q C 2.547 178.564 176.000 0.028 0.000 0.964 137 Q CA 1.210 57.033 55.803 0.033 0.000 0.855 137 Q CB -0.432 28.321 28.738 0.025 0.000 0.918 137 Q HN 0.772 nan 8.270 nan 0.000 0.444 138 A N 0.860 123.695 122.820 0.025 0.000 1.897 138 A HA -0.173 4.147 4.320 0.001 0.000 0.215 138 A C 2.322 179.909 177.584 0.004 0.000 1.181 138 A CA 1.826 53.870 52.037 0.012 0.000 0.620 138 A CB -0.999 18.004 19.000 0.005 0.000 0.821 138 A HN 0.517 nan 8.150 nan 0.000 0.443 139 T N -1.849 112.713 114.554 0.015 0.000 2.788 139 T HA -0.189 4.162 4.350 0.001 0.000 0.268 139 T C 1.727 176.430 174.700 0.006 0.000 1.044 139 T CA 1.608 63.702 62.100 -0.009 0.000 1.139 139 T CB -0.356 68.518 68.868 0.010 0.000 0.867 139 T HN 0.613 nan 8.240 nan 0.000 0.454 140 E N 1.373 121.596 120.200 0.038 0.000 2.106 140 E HA -0.012 4.339 4.350 0.001 0.000 0.192 140 E C 2.448 179.063 176.600 0.025 0.000 0.984 140 E CA 0.833 57.256 56.400 0.038 0.000 0.806 140 E CB -0.432 29.295 29.700 0.045 0.000 0.750 140 E HN 0.650 nan 8.360 nan 0.000 0.458 141 A N 0.868 123.700 122.820 0.020 0.000 1.933 141 A HA -0.154 4.167 4.320 0.001 0.000 0.218 141 A C 2.081 179.675 177.584 0.017 0.000 1.175 141 A CA 1.046 53.095 52.037 0.019 0.000 0.628 141 A CB -0.506 18.503 19.000 0.015 0.000 0.814 141 A HN 0.366 nan 8.150 nan 0.000 0.444 142 L N 0.047 121.269 121.223 -0.002 0.000 2.093 142 L HA 0.041 4.382 4.340 0.001 0.000 0.208 142 L C 2.388 179.258 176.870 -0.000 0.000 1.085 142 L CA 2.043 56.871 54.840 -0.019 0.000 0.755 142 L CB -1.012 41.000 42.059 -0.077 0.000 0.904 142 L HN 0.302 nan 8.230 nan 0.000 0.435 143 G N -1.083 107.715 108.800 -0.004 0.000 2.462 143 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 143 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 143 G C 1.500 176.426 174.900 0.043 0.000 1.121 143 G CA 0.662 45.768 45.100 0.009 0.000 0.758 143 G HN 0.591 nan 8.290 nan 0.000 0.559 144 A N 0.043 122.894 122.820 0.052 0.000 2.167 144 A HA 0.337 4.657 4.320 0.001 0.000 0.214 144 A C 2.055 179.711 177.584 0.121 0.000 1.151 144 A CA 0.380 52.458 52.037 0.069 0.000 0.735 144 A CB -0.127 18.906 19.000 0.055 0.000 0.802 144 A HN 0.360 nan 8.150 nan 0.000 0.467 145 L N -0.386 120.931 121.223 0.157 0.000 2.592 145 L HA 0.280 4.621 4.340 0.001 0.000 0.227 145 L C 0.724 177.840 176.870 0.411 0.000 1.127 145 L CA -0.259 54.765 54.840 0.307 0.000 0.884 145 L CB -0.268 41.941 42.059 0.249 0.000 1.065 145 L HN 0.376 nan 8.230 nan 0.000 0.457 146 I N 0.953 121.653 120.570 0.217 0.000 2.775 146 I HA -0.090 4.081 4.170 0.001 0.000 0.290 146 I C -0.025 176.151 176.117 0.097 0.000 1.203 146 I CA 0.757 62.150 61.300 0.154 0.000 1.433 146 I CB 0.397 38.439 38.000 0.070 0.000 1.354 146 I HN 0.313 nan 8.210 nan 0.000 0.579 147 Q N 5.854 125.693 119.800 0.065 0.000 2.553 147 Q HA 0.412 4.753 4.340 0.001 0.000 0.293 147 Q C 0.183 176.176 176.000 -0.011 0.000 1.038 147 Q CA -1.024 54.766 55.803 -0.023 0.000 0.777 147 Q CB 1.577 30.242 28.738 -0.122 0.000 1.487 147 Q HN 0.502 nan 8.270 nan 0.000 0.426 148 R N -0.175 120.306 120.500 -0.032 0.000 2.090 148 R HA 0.070 4.411 4.340 0.001 0.000 0.228 148 R C 0.715 177.003 176.300 -0.019 0.000 1.110 148 R CA 1.179 57.264 56.100 -0.025 0.000 0.973 148 R CB -0.205 30.077 30.300 -0.030 0.000 0.869 148 R HN 0.677 nan 8.270 nan 0.000 0.440 152 F N 1.390 121.377 119.950 0.061 0.000 2.540 152 F HA 0.365 4.893 4.527 0.001 0.000 0.317 152 F C 0.088 175.922 175.800 0.056 0.000 1.104 152 F CA -0.703 57.328 58.000 0.052 0.000 0.913 152 F CB 1.856 40.884 39.000 0.047 0.000 1.170 152 F HN 0.236 nan 8.300 nan 0.000 0.450 153 D N 2.898 123.431 120.400 0.221 0.000 2.277 153 D HA 0.337 4.978 4.640 0.001 0.000 0.249 153 D C -0.623 175.793 176.300 0.194 0.000 1.134 153 D CA 0.108 54.212 54.000 0.175 0.000 0.863 153 D CB 1.998 42.866 40.800 0.113 0.000 1.143 153 D HN 0.089 nan 8.370 nan 0.000 0.458 154 V N 4.177 124.185 119.914 0.157 0.000 2.334 154 V HA 0.348 4.468 4.120 0.001 0.000 0.281 154 V C 0.414 176.558 176.094 0.083 0.000 1.016 154 V CA -0.704 61.658 62.300 0.103 0.000 0.832 154 V CB 1.023 32.895 31.823 0.082 0.000 0.999 154 V HN 0.363 nan 8.190 nan 0.000 0.439 155 I N 6.201 126.809 120.570 0.063 0.000 2.330 155 I HA 0.476 4.646 4.170 0.001 0.000 0.289 155 I C -0.415 175.716 176.117 0.023 0.000 1.001 155 I CA -0.080 61.254 61.300 0.056 0.000 1.193 155 I CB 1.254 39.290 38.000 0.059 0.000 1.345 155 I HN 0.467 nan 8.210 nan 0.000 0.461 156 I N 7.228 127.803 120.570 0.008 0.000 2.406 156 I HA 0.421 4.592 4.170 0.001 0.000 0.290 156 I C -0.751 175.358 176.117 -0.014 0.000 0.999 156 I CA -0.497 60.788 61.300 -0.024 0.000 1.124 156 I CB 1.578 39.539 38.000 -0.066 0.000 1.289 156 I HN 0.580 nan 8.210 nan 0.000 0.441 157 Q N 4.309 124.102 119.800 -0.012 0.000 2.364 157 Q HA 0.312 4.653 4.340 0.001 0.000 0.257 157 Q C -1.259 174.737 176.000 -0.008 0.000 0.956 157 Q CA -0.925 54.878 55.803 -0.000 0.000 0.924 157 Q CB 1.836 30.586 28.738 0.020 0.000 1.413 157 Q HN 0.539 nan 8.270 nan 0.000 0.418 158 D N 1.860 122.254 120.400 -0.009 0.000 2.751 158 D HA -0.216 4.424 4.640 0.001 0.000 0.233 158 D C 0.931 177.219 176.300 -0.020 0.000 1.149 158 D CA 2.277 56.271 54.000 -0.011 0.000 0.682 158 D CB -1.323 39.475 40.800 -0.003 0.000 1.068 158 D HN 1.347 nan 8.370 nan 0.000 0.429 159 G N -0.065 108.715 108.800 -0.033 0.000 2.184 159 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 159 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 159 G C 0.104 174.978 174.900 -0.042 0.000 0.975 159 G CA 0.705 45.779 45.100 -0.044 0.000 0.642 159 G HN 0.643 nan 8.290 nan 0.000 0.536 160 E N -0.278 119.902 120.200 -0.032 0.000 2.191 160 E HA 0.619 4.969 4.350 0.001 0.000 0.278 160 E C -0.605 175.977 176.600 -0.031 0.000 0.972 160 E CA -0.751 55.633 56.400 -0.027 0.000 0.804 160 E CB 1.893 31.584 29.700 -0.014 0.000 1.110 160 E HN 0.428 nan 8.360 nan 0.000 0.394 161 V N 4.342 124.236 119.914 -0.033 0.000 2.540 161 V HA 0.348 4.468 4.120 0.001 0.000 0.302 161 V C -0.749 175.333 176.094 -0.020 0.000 1.035 161 V CA -0.312 61.967 62.300 -0.035 0.000 0.873 161 V CB 1.649 33.436 31.823 -0.060 0.000 0.992 161 V HN 0.888 nan 8.190 nan 0.000 0.428 165 A N 2.932 125.663 122.820 -0.148 0.000 2.435 165 A HA 0.682 5.002 4.320 0.001 0.000 0.296 165 A C 0.210 177.676 177.584 -0.196 0.000 1.147 165 A CA -0.270 51.534 52.037 -0.389 0.000 0.775 165 A CB 0.876 19.340 19.000 -0.894 0.000 1.340 165 A HN 0.765 nan 8.150 nan 0.000 0.427 166 D N 0.430 120.776 120.400 -0.091 0.000 2.221 166 D HA -0.140 4.501 4.640 0.001 0.000 0.204 166 D C 1.049 177.361 176.300 0.020 0.000 0.982 166 D CA 1.945 55.935 54.000 -0.016 0.000 0.857 166 D CB -0.070 40.735 40.800 0.008 0.000 0.934 166 D HN 0.747 nan 8.370 nan 0.000 0.475 167 H N -1.281 117.735 119.070 -0.089 0.000 2.549 167 H HA 0.501 5.058 4.556 0.001 0.000 0.279 167 H C 0.694 176.012 175.328 -0.018 0.000 1.018 167 H CA 0.447 56.465 56.048 -0.050 0.000 1.175 167 H CB 0.433 30.162 29.762 -0.055 0.000 1.485 167 H HN 0.039 nan 8.280 nan 0.000 0.543 168 G N -0.415 108.217 108.800 -0.280 0.000 2.339 168 G HA2 0.285 4.245 3.960 0.001 0.000 0.302 168 G HA3 0.285 4.245 3.960 0.001 0.000 0.302 168 G C -1.895 172.926 174.900 -0.131 0.000 1.425 168 G CA -0.210 44.779 45.100 -0.184 0.000 0.899 168 G HN 0.335 nan 8.290 nan 0.000 0.619 169 S N -1.654 114.022 115.700 -0.041 0.000 2.564 169 S HA 0.825 5.295 4.470 0.001 0.000 0.274 169 S C -1.243 173.368 174.600 0.018 0.000 1.124 169 S CA -0.414 57.794 58.200 0.013 0.000 0.869 169 S CB 2.022 65.230 63.200 0.013 0.000 1.105 169 S HN 1.468 nan 8.310 nan 0.000 0.472 170 V N 2.878 122.808 119.914 0.027 0.000 2.686 170 V HA 0.599 4.720 4.120 0.001 0.000 0.306 170 V C -0.677 175.418 176.094 0.001 0.000 1.065 170 V CA -0.602 61.703 62.300 0.007 0.000 0.894 170 V CB 2.081 33.900 31.823 -0.008 0.000 1.004 170 V HN 0.939 nan 8.190 nan 0.000 0.424 171 T N 6.373 120.926 114.554 -0.000 0.000 2.824 171 T HA 0.834 5.184 4.350 0.001 0.000 0.282 171 T C -0.608 174.087 174.700 -0.008 0.000 0.993 171 T CA -0.442 61.656 62.100 -0.004 0.000 0.967 171 T CB 1.347 70.217 68.868 0.003 0.000 0.960 171 T HN 0.733 nan 8.240 nan 0.000 0.441 172 L N -0.333 120.881 121.223 -0.015 0.000 2.469 172 L HA 0.907 5.248 4.340 0.001 0.000 0.256 172 L C -0.978 175.880 176.870 -0.020 0.000 1.006 172 L CA -0.982 53.849 54.840 -0.015 0.000 0.832 172 L CB 2.221 44.270 42.059 -0.016 0.000 1.421 172 L HN 0.398 nan 8.230 nan 0.000 0.410 173 T N 1.396 115.940 114.554 -0.017 0.000 2.893 173 T HA 0.536 4.886 4.350 0.001 0.000 0.324 173 T C -2.251 172.435 174.700 -0.023 0.000 1.082 173 T CA -0.782 61.305 62.100 -0.022 0.000 0.983 173 T CB 0.939 69.797 68.868 -0.017 0.000 1.005 173 T HN 0.539 nan 8.240 nan 0.000 0.475 177 R N 1.431 121.746 120.500 -0.309 0.000 2.119 177 R HA 0.134 4.475 4.340 0.001 0.000 0.222 177 R C 0.629 176.703 176.300 -0.376 0.000 1.088 177 R CA 0.671 56.375 56.100 -0.661 0.000 0.984 177 R CB 0.381 29.876 30.300 -1.341 0.000 0.884 177 R HN 0.786 nan 8.270 nan 0.000 0.447 178 Q N -1.176 118.551 119.800 -0.121 0.000 2.386 178 Q HA 0.561 4.902 4.340 0.001 0.000 0.274 178 Q C -2.116 173.921 176.000 0.062 0.000 1.011 178 Q CA -0.399 55.440 55.803 0.060 0.000 0.867 178 Q CB 2.499 31.370 28.738 0.221 0.000 1.409 178 Q HN 0.142 nan 8.270 nan 0.000 0.395 179 A N 3.391 126.252 122.820 0.069 0.000 2.475 179 A HA 0.849 5.170 4.320 0.001 0.000 0.301 179 A C -2.733 174.892 177.584 0.068 0.000 1.059 179 A CA -1.426 50.650 52.037 0.065 0.000 0.710 179 A CB 1.203 20.231 19.000 0.046 0.000 1.288 179 A HN 0.544 nan 8.150 nan 0.000 0.408 180 P HA 0.309 nan 4.420 nan 0.000 0.267 180 P C 0.075 177.403 177.300 0.047 0.000 1.200 180 P CA 0.247 63.381 63.100 0.057 0.000 0.772 180 P CB 0.473 32.203 31.700 0.049 0.000 0.855 181 A N 2.931 125.777 122.820 0.044 0.000 2.546 181 A HA 0.106 4.427 4.320 0.001 0.000 0.243 181 A C 0.856 178.458 177.584 0.030 0.000 1.063 181 A CA -0.171 51.887 52.037 0.035 0.000 0.757 181 A CB -0.356 18.663 19.000 0.032 0.000 0.991 181 A HN 0.622 nan 8.150 nan 0.000 0.503 182 E N 0.000 120.216 120.200 0.026 0.000 2.725 182 E HA 0.000 4.351 4.350 0.001 0.000 0.291 182 E CA 0.000 56.414 56.400 0.023 0.000 0.976 182 E CB 0.000 29.712 29.700 0.020 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440