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 1xnq_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 5.605 125.534 119.914 0.024 0.000 2.555 2 V HA 0.529 4.649 4.120 -0.000 0.000 0.286 2 V C -0.656 175.425 176.094 -0.021 0.000 1.044 2 V CA 0.571 62.867 62.300 -0.007 0.000 1.026 2 V CB 1.030 32.854 31.823 0.003 0.000 0.981 2 V HN 0.963 nan 8.190 nan 0.000 0.480 3 K N 5.892 126.260 120.400 -0.053 0.000 2.352 3 K HA 0.657 4.976 4.320 -0.000 0.000 0.240 3 K C -1.154 175.388 176.600 -0.096 0.000 1.017 3 K CA -0.901 55.358 56.287 -0.047 0.000 0.851 3 K CB 2.507 34.993 32.500 -0.025 0.000 1.261 3 K HN 0.628 nan 8.250 nan 0.000 0.451 4 I N 2.914 123.443 120.570 -0.068 0.000 2.355 4 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 4 I C -0.046 176.033 176.117 -0.064 0.000 0.999 4 I CA -0.549 60.695 61.300 -0.092 0.000 1.163 4 I CB 1.018 38.987 38.000 -0.051 0.000 1.316 4 I HN 0.615 nan 8.210 nan 0.000 0.454 5 R N 4.639 125.095 120.500 -0.073 0.000 2.870 5 R HA 0.694 5.034 4.340 -0.000 0.000 0.262 5 R C -1.924 174.354 176.300 -0.036 0.000 1.112 5 R CA -1.028 55.044 56.100 -0.046 0.000 0.976 5 R CB 1.131 31.419 30.300 -0.019 0.000 1.261 5 R HN 0.190 nan 8.270 nan 0.000 0.453 6 L N 1.016 122.239 121.223 -0.001 0.000 2.312 6 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 6 L C -0.321 176.677 176.870 0.213 0.000 1.070 6 L CA -0.186 54.706 54.840 0.085 0.000 0.805 6 L CB 1.535 43.587 42.059 -0.011 0.000 1.174 6 L HN 0.845 nan 8.230 nan 0.000 0.434 7 A N 3.922 126.903 122.820 0.268 0.000 2.318 7 A HA 0.630 4.950 4.320 -0.000 0.000 0.317 7 A C -0.165 177.716 177.584 0.496 0.000 1.159 7 A CA -0.725 51.525 52.037 0.355 0.000 0.799 7 A CB 0.602 19.806 19.000 0.341 0.000 1.194 7 A HN 0.659 nan 8.150 nan 0.000 0.479 8 R N 2.411 123.153 120.500 0.403 0.000 2.248 8 R HA 0.409 4.749 4.340 -0.000 0.000 0.328 8 R C -1.046 175.416 176.300 0.270 0.000 1.067 8 R CA 0.180 56.378 56.100 0.164 0.000 0.924 8 R CB 0.026 30.329 30.300 0.005 0.000 1.013 8 R HN 0.769 nan 8.270 nan 0.000 0.454 9 F N 2.324 122.220 119.950 -0.090 0.000 2.724 9 F HA 0.241 4.768 4.527 -0.000 0.000 0.310 9 F C 1.649 177.426 175.800 -0.039 0.000 1.107 9 F CA -0.534 57.449 58.000 -0.028 0.000 1.218 9 F CB 1.033 40.047 39.000 0.023 0.000 1.042 9 F HN 0.747 nan 8.300 nan 0.000 0.540 10 G N 0.365 109.207 108.800 0.071 0.000 2.434 10 G HA2 0.160 4.120 3.960 -0.000 0.000 0.150 10 G HA3 0.160 4.120 3.960 -0.000 0.000 0.150 10 G C -0.045 174.870 174.900 0.024 0.000 1.744 10 G CA 0.723 45.872 45.100 0.082 0.000 0.973 10 G HN 0.250 nan 8.290 nan 0.000 0.397 11 S N -2.778 112.928 115.700 0.009 0.000 2.611 11 S HA 0.382 4.852 4.470 -0.000 0.000 0.268 11 S C -0.982 173.603 174.600 -0.024 0.000 1.156 11 S CA -0.605 57.589 58.200 -0.009 0.000 0.817 11 S CB 1.285 64.492 63.200 0.012 0.000 1.122 11 S HN 0.592 nan 8.310 nan 0.000 0.466 12 K N 1.313 121.688 120.400 -0.043 0.000 2.451 12 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 12 K C -0.062 176.514 176.600 -0.040 0.000 1.020 12 K CA 0.551 56.767 56.287 -0.118 0.000 1.008 12 K CB -0.111 32.310 32.500 -0.131 0.000 0.917 12 K HN 0.781 nan 8.250 nan 0.000 0.478 13 H N 0.264 119.334 119.070 -0.001 0.000 3.366 13 H HA -0.218 4.338 4.556 -0.000 0.000 0.233 13 H C -0.465 174.865 175.328 0.002 0.000 1.102 13 H CA 1.389 57.437 56.048 0.001 0.000 1.184 13 H CB -1.188 28.574 29.762 0.000 0.000 1.216 13 H HN 0.675 nan 8.280 nan 0.000 0.317 14 N N 0.648 119.402 118.700 0.089 0.000 2.723 14 N HA 0.161 4.901 4.740 -0.000 0.000 0.290 14 N C -2.827 172.740 175.510 0.094 0.000 1.882 14 N CA -1.383 51.724 53.050 0.095 0.000 0.851 14 N CB 0.883 39.435 38.487 0.107 0.000 1.234 14 N HN 0.027 nan 8.380 nan 0.000 0.491 15 P HA 0.144 nan 4.420 nan 0.000 0.269 15 P C -1.027 176.132 177.300 -0.235 0.000 1.209 15 P CA 0.311 63.315 63.100 -0.160 0.000 0.776 15 P CB 0.870 32.450 31.700 -0.201 0.000 0.876 16 H N 0.595 119.486 119.070 -0.297 0.000 3.149 16 H HA 0.381 4.936 4.556 -0.000 0.000 0.334 16 H C -0.687 174.560 175.328 -0.134 0.000 1.000 16 H CA -0.120 55.862 56.048 -0.110 0.000 1.415 16 H CB 0.517 30.277 29.762 -0.003 0.000 1.819 16 H HN 0.281 nan 8.280 nan 0.000 0.486 17 Y N 1.002 121.429 120.300 0.212 0.000 2.519 17 Y HA 0.604 5.154 4.550 -0.000 0.000 0.324 17 Y C 0.454 176.419 175.900 0.109 0.000 1.214 17 Y CA -0.969 57.252 58.100 0.202 0.000 1.260 17 Y CB 1.182 39.783 38.460 0.235 0.000 1.311 17 Y HN 0.291 nan 8.280 nan 0.000 0.505 18 R N 1.280 121.853 120.500 0.122 0.000 2.439 18 R HA 0.432 4.772 4.340 -0.000 0.000 0.310 18 R C -1.520 174.741 176.300 -0.065 0.000 0.955 18 R CA -0.893 55.158 56.100 -0.082 0.000 0.853 18 R CB 1.425 31.442 30.300 -0.471 0.000 1.171 18 R HN 0.498 nan 8.270 nan 0.000 0.449 19 I N 3.270 123.818 120.570 -0.036 0.000 2.598 19 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 19 I C 0.078 176.084 176.117 -0.184 0.000 1.140 19 I CA 0.509 61.761 61.300 -0.081 0.000 1.420 19 I CB 0.730 38.682 38.000 -0.079 0.000 1.387 19 I HN 0.227 nan 8.210 nan 0.000 0.553 20 V N 6.898 126.688 119.914 -0.207 0.000 3.007 20 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 20 V C -0.574 175.367 176.094 -0.255 0.000 1.120 20 V CA -0.841 61.269 62.300 -0.316 0.000 0.980 20 V CB 2.638 34.214 31.823 -0.411 0.000 1.033 20 V HN 0.272 nan 8.190 nan 0.000 0.429 21 V N 2.933 122.651 119.914 -0.327 0.000 2.333 21 V HA 0.640 4.760 4.120 -0.000 0.000 0.274 21 V C 0.121 176.037 176.094 -0.296 0.000 1.028 21 V CA 0.102 62.131 62.300 -0.451 0.000 0.851 21 V CB 1.319 32.537 31.823 -1.008 0.000 1.000 21 V HN 0.998 nan 8.190 nan 0.000 0.456 22 T N 2.927 117.371 114.554 -0.183 0.000 2.864 22 T HA 0.301 4.651 4.350 -0.000 0.000 0.299 22 T C -1.021 173.642 174.700 -0.061 0.000 1.166 22 T CA -0.578 61.482 62.100 -0.067 0.000 1.007 22 T CB 1.870 70.755 68.868 0.028 0.000 1.219 22 T HN 0.752 nan 8.240 nan 0.000 0.506 23 D N 0.786 121.174 120.400 -0.019 0.000 2.357 23 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 23 D C 1.225 177.527 176.300 0.003 0.000 1.153 23 D CA 0.259 54.256 54.000 -0.004 0.000 0.918 23 D CB 1.639 42.446 40.800 0.013 0.000 1.181 23 D HN 0.619 nan 8.370 nan 0.000 0.435 24 A N 3.916 126.740 122.820 0.006 0.000 1.930 24 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 24 A C 2.069 179.663 177.584 0.016 0.000 1.175 24 A CA 1.011 53.054 52.037 0.010 0.000 0.627 24 A CB -0.207 18.799 19.000 0.009 0.000 0.815 24 A HN 0.689 nan 8.150 nan 0.000 0.443 25 R N -0.899 119.612 120.500 0.017 0.000 2.316 25 R HA 0.031 4.371 4.340 -0.000 0.000 0.202 25 R C 1.003 177.317 176.300 0.023 0.000 1.029 25 R CA 0.198 56.309 56.100 0.019 0.000 1.018 25 R CB -0.195 30.116 30.300 0.017 0.000 0.888 25 R HN 0.341 nan 8.270 nan 0.000 0.471 26 R N 2.336 122.853 120.500 0.028 0.000 2.784 26 R HA 0.020 4.360 4.340 -0.000 0.000 0.266 26 R C -0.165 176.161 176.300 0.042 0.000 1.044 26 R CA 0.393 56.514 56.100 0.036 0.000 1.151 26 R CB 0.415 30.744 30.300 0.048 0.000 1.037 26 R HN -0.096 nan 8.270 nan 0.000 0.478 27 K N 1.400 121.826 120.400 0.043 0.000 2.188 27 K HA -0.035 4.285 4.320 -0.000 0.000 0.246 27 K C 1.206 177.847 176.600 0.068 0.000 1.026 27 K CA 0.161 56.474 56.287 0.045 0.000 0.871 27 K CB 0.255 32.777 32.500 0.036 0.000 1.042 27 K HN 0.527 nan 8.250 nan 0.000 0.509 28 R N 0.803 121.346 120.500 0.071 0.000 2.056 28 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 28 R C 0.420 176.809 176.300 0.147 0.000 1.149 28 R CA 1.895 58.056 56.100 0.101 0.000 0.937 28 R CB -0.029 30.327 30.300 0.094 0.000 0.835 28 R HN 0.523 nan 8.270 nan 0.000 0.430 29 D N 0.630 121.101 120.400 0.119 0.000 2.413 29 D HA 0.145 4.785 4.640 -0.000 0.000 0.237 29 D C 0.273 176.652 176.300 0.132 0.000 1.171 29 D CA 0.395 54.481 54.000 0.145 0.000 0.839 29 D CB 0.339 41.125 40.800 -0.023 0.000 0.950 29 D HN 0.434 nan 8.370 nan 0.000 0.499 30 G N 0.130 109.009 108.800 0.132 0.000 2.489 30 G HA2 0.048 4.008 3.960 -0.000 0.000 0.271 30 G HA3 0.048 4.008 3.960 -0.000 0.000 0.271 30 G C 0.007 174.965 174.900 0.097 0.000 1.427 30 G CA -0.666 44.487 45.100 0.088 0.000 1.057 30 G HN 0.073 nan 8.290 nan 0.000 0.532 31 K N 0.608 121.021 120.400 0.023 0.000 2.338 31 K HA 0.227 4.547 4.320 -0.000 0.000 0.290 31 K C -0.517 176.086 176.600 0.005 0.000 1.069 31 K CA -0.311 55.938 56.287 -0.064 0.000 0.941 31 K CB -0.044 32.417 32.500 -0.064 0.000 1.023 31 K HN 0.474 nan 8.250 nan 0.000 0.477 32 Y N 2.059 122.379 120.300 0.034 0.000 2.334 32 Y HA 0.289 4.839 4.550 -0.000 0.000 0.325 32 Y C 0.971 176.854 175.900 -0.027 0.000 1.308 32 Y CA -1.026 57.069 58.100 -0.008 0.000 1.389 32 Y CB 0.407 38.859 38.460 -0.013 0.000 1.328 32 Y HN 0.347 nan 8.280 nan 0.000 0.532 33 I N -0.377 120.290 120.570 0.162 0.000 2.585 33 I HA 0.069 4.239 4.170 -0.000 0.000 0.254 33 I C 0.358 176.559 176.117 0.140 0.000 1.129 33 I CA 1.007 62.346 61.300 0.065 0.000 1.455 33 I CB 0.223 38.156 38.000 -0.112 0.000 1.111 33 I HN 0.778 nan 8.210 nan 0.000 0.433 34 E N 0.753 121.041 120.200 0.147 0.000 2.388 34 E HA 0.200 4.550 4.350 -0.000 0.000 0.282 34 E C -1.246 175.353 176.600 -0.001 0.000 1.026 34 E CA -0.702 55.797 56.400 0.166 0.000 0.820 34 E CB 1.669 31.477 29.700 0.179 0.000 1.226 34 E HN -0.083 nan 8.360 nan 0.000 0.432 35 K N 4.310 124.715 120.400 0.008 0.000 2.156 35 K HA 0.419 4.739 4.320 -0.000 0.000 0.271 35 K C 0.371 176.935 176.600 -0.060 0.000 0.995 35 K CA -0.340 55.828 56.287 -0.200 0.000 0.890 35 K CB 0.615 33.028 32.500 -0.144 0.000 1.073 35 K HN 0.559 nan 8.250 nan 0.000 0.454 36 I N 0.086 120.604 120.570 -0.086 0.000 3.813 36 I HA 0.484 4.654 4.170 -0.000 0.000 0.323 36 I C 0.130 176.222 176.117 -0.042 0.000 1.536 36 I CA -0.654 60.635 61.300 -0.018 0.000 1.083 36 I CB 0.976 38.986 38.000 0.016 0.000 1.265 36 I HN 0.727 nan 8.210 nan 0.000 0.507 37 G N 1.332 110.110 108.800 -0.038 0.000 2.356 37 G HA2 0.319 4.279 3.960 -0.000 0.000 0.300 37 G HA3 0.319 4.279 3.960 -0.000 0.000 0.300 37 G C -1.873 173.049 174.900 0.037 0.000 1.331 37 G CA -0.426 44.637 45.100 -0.062 0.000 0.905 37 G HN 0.374 nan 8.290 nan 0.000 0.587 38 Y N -1.952 118.359 120.300 0.019 0.000 2.638 38 Y HA 0.885 5.435 4.550 -0.000 0.000 0.339 38 Y C -1.217 174.815 175.900 0.221 0.000 1.084 38 Y CA -2.087 56.065 58.100 0.086 0.000 1.068 38 Y CB 1.983 40.485 38.460 0.069 0.000 1.294 38 Y HN 1.191 nan 8.280 nan 0.000 0.480 39 Y N 1.290 121.777 120.300 0.311 0.000 2.401 39 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 39 Y C -2.047 174.066 175.900 0.356 0.000 1.071 39 Y CA -1.688 56.575 58.100 0.270 0.000 1.049 39 Y CB 1.895 40.454 38.460 0.166 0.000 1.239 39 Y HN 0.830 nan 8.280 nan 0.000 0.437 40 D N 8.845 129.139 120.400 -0.176 0.000 2.472 40 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 40 D C -1.942 173.930 176.300 -0.714 0.000 1.088 40 D CA -2.619 51.137 54.000 -0.407 0.000 0.882 40 D CB 1.830 42.580 40.800 -0.083 0.000 1.037 40 D HN 0.396 nan 8.370 nan 0.000 0.520 41 P HA -0.146 nan 4.420 nan 0.000 0.222 41 P C 0.643 177.732 177.300 -0.351 0.000 1.142 41 P CA 0.736 63.477 63.100 -0.598 0.000 0.788 41 P CB 0.385 32.005 31.700 -0.134 0.000 0.767 42 R N -0.464 119.826 120.500 -0.350 0.000 2.432 42 R HA 0.138 4.478 4.340 -0.000 0.000 0.260 42 R C 0.314 176.398 176.300 -0.359 0.000 0.935 42 R CA -0.323 55.606 56.100 -0.285 0.000 1.080 42 R CB -0.062 30.132 30.300 -0.177 0.000 1.155 42 R HN -0.059 nan 8.270 nan 0.000 0.531 43 K N 0.270 120.370 120.400 -0.501 0.000 3.003 43 K HA -0.193 4.127 4.320 -0.000 0.000 0.257 43 K C 0.899 177.373 176.600 -0.209 0.000 0.958 43 K CA 1.327 57.238 56.287 -0.626 0.000 0.707 43 K CB -2.377 29.321 32.500 -1.336 0.000 1.279 43 K HN 0.433 nan 8.250 nan 0.000 0.479 44 T N -3.229 111.280 114.554 -0.075 0.000 2.969 44 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 44 T C 0.870 175.608 174.700 0.064 0.000 1.127 44 T CA 1.242 63.346 62.100 0.006 0.000 1.102 44 T CB -0.560 68.344 68.868 0.061 0.000 0.855 44 T HN 0.646 nan 8.240 nan 0.000 0.536 45 T N -1.862 112.771 114.554 0.131 0.000 2.889 45 T HA 0.466 4.816 4.350 -0.000 0.000 0.315 45 T C -3.416 171.455 174.700 0.286 0.000 1.291 45 T CA -1.745 60.455 62.100 0.167 0.000 1.028 45 T CB 2.243 71.206 68.868 0.158 0.000 1.235 45 T HN -0.142 nan 8.240 nan 0.000 0.491 46 P HA 0.303 nan 4.420 nan 0.000 0.238 46 P C -0.671 176.756 177.300 0.212 0.000 1.729 46 P CA 0.594 63.850 63.100 0.260 0.000 1.055 46 P CB -0.675 31.119 31.700 0.156 0.000 1.980 47 D N 1.938 122.504 120.400 0.278 0.000 3.460 47 D HA -0.010 4.630 4.640 -0.000 0.000 0.180 47 D C -0.216 176.244 176.300 0.266 0.000 1.278 47 D CA -0.309 53.777 54.000 0.143 0.000 1.561 47 D CB -0.653 40.250 40.800 0.171 0.000 1.042 47 D HN 0.252 nan 8.370 nan 0.000 0.799 48 W N 2.177 123.560 121.300 0.138 0.000 2.991 48 W HA 0.572 5.232 4.660 -0.000 0.000 0.391 48 W C -0.588 176.000 176.519 0.114 0.000 1.054 48 W CA -0.514 56.922 57.345 0.152 0.000 1.856 48 W CB 0.048 29.544 29.460 0.059 0.000 1.132 48 W HN 0.175 nan 8.180 nan 0.000 0.601 49 L N 2.161 123.142 121.223 -0.404 0.000 2.487 49 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 49 L C -0.543 176.008 176.870 -0.533 0.000 1.223 49 L CA -0.463 54.115 54.840 -0.437 0.000 0.883 49 L CB 0.627 42.377 42.059 -0.514 0.000 1.065 49 L HN -0.039 nan 8.230 nan 0.000 0.488 50 K N 2.558 122.460 120.400 -0.829 0.000 2.098 50 K HA 0.879 5.199 4.320 -0.000 0.000 0.258 50 K C -1.570 174.775 176.600 -0.425 0.000 0.973 50 K CA -0.610 55.320 56.287 -0.596 0.000 0.898 50 K CB 1.804 33.927 32.500 -0.629 0.000 1.057 50 K HN 0.315 nan 8.250 nan 0.000 0.447 51 V N 2.851 122.619 119.914 -0.244 0.000 2.697 51 V HA 0.031 4.151 4.120 -0.000 0.000 0.300 51 V C -0.959 175.075 176.094 -0.101 0.000 1.115 51 V CA -0.955 61.246 62.300 -0.164 0.000 0.912 51 V CB 1.666 33.392 31.823 -0.162 0.000 1.024 51 V HN 0.912 nan 8.190 nan 0.000 0.431 52 D N 3.594 123.961 120.400 -0.055 0.000 2.662 52 D HA -0.001 4.639 4.640 -0.000 0.000 0.228 52 D C 1.503 177.788 176.300 -0.025 0.000 1.093 52 D CA 0.627 54.614 54.000 -0.022 0.000 1.075 52 D CB 0.989 41.801 40.800 0.019 0.000 1.122 52 D HN 0.501 nan 8.370 nan 0.000 0.475 53 V N 2.738 122.615 119.914 -0.061 0.000 2.311 53 V HA -0.351 3.769 4.120 -0.000 0.000 0.256 53 V C 2.070 178.134 176.094 -0.049 0.000 1.077 53 V CA 2.782 65.034 62.300 -0.081 0.000 1.067 53 V CB -0.248 31.516 31.823 -0.098 0.000 0.659 53 V HN 0.410 nan 8.190 nan 0.000 0.451 54 E N 0.840 121.024 120.200 -0.027 0.000 2.049 54 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 54 E C 2.282 178.899 176.600 0.029 0.000 1.007 54 E CA 2.235 58.628 56.400 -0.011 0.000 0.809 54 E CB -0.591 29.100 29.700 -0.015 0.000 0.749 54 E HN 0.660 nan 8.360 nan 0.000 0.450 55 R N 0.273 120.808 120.500 0.058 0.000 2.073 55 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 55 R C 2.411 178.860 176.300 0.247 0.000 1.134 55 R CA 1.193 57.385 56.100 0.153 0.000 0.952 55 R CB -1.032 29.379 30.300 0.185 0.000 0.850 55 R HN 0.334 nan 8.270 nan 0.000 0.433 56 A N 1.957 124.866 122.820 0.148 0.000 1.869 56 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 56 A C 2.194 179.814 177.584 0.060 0.000 1.203 56 A CA 1.646 53.746 52.037 0.105 0.000 0.638 56 A CB -0.611 18.357 19.000 -0.054 0.000 0.831 56 A HN 0.259 nan 8.150 nan 0.000 0.450 57 R N -2.127 118.358 120.500 -0.024 0.000 2.211 57 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 57 R C 2.049 178.338 176.300 -0.018 0.000 1.144 57 R CA 1.658 57.727 56.100 -0.052 0.000 0.992 57 R CB -0.574 29.688 30.300 -0.065 0.000 0.869 57 R HN 0.830 nan 8.270 nan 0.000 0.462 58 Y N -0.197 120.056 120.300 -0.078 0.000 2.130 58 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 58 Y C 1.966 177.748 175.900 -0.196 0.000 1.124 58 Y CA 1.317 59.307 58.100 -0.183 0.000 1.118 58 Y CB -0.526 37.745 38.460 -0.315 0.000 0.994 58 Y HN -0.052 nan 8.280 nan 0.000 0.497 59 W N 0.868 122.013 121.300 -0.259 0.000 2.335 59 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 59 W C 2.332 178.692 176.519 -0.264 0.000 1.213 59 W CA 1.720 58.879 57.345 -0.309 0.000 1.274 59 W CB -0.680 28.758 29.460 -0.035 0.000 1.148 59 W HN 0.105 nan 8.180 nan 0.000 0.498 60 L N 0.351 121.609 121.223 0.059 0.000 2.129 60 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 60 L C 2.566 179.405 176.870 -0.052 0.000 1.087 60 L CA 1.726 56.585 54.840 0.031 0.000 0.757 60 L CB -1.203 40.879 42.059 0.039 0.000 0.896 60 L HN 0.074 nan 8.230 nan 0.000 0.434 61 S N -0.391 115.208 115.700 -0.168 0.000 2.603 61 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 61 S C 1.105 175.575 174.600 -0.218 0.000 0.972 61 S CA 0.654 58.741 58.200 -0.187 0.000 0.935 61 S CB -0.179 62.889 63.200 -0.220 0.000 0.769 61 S HN 0.333 nan 8.310 nan 0.000 0.536 62 V N -3.881 115.889 119.914 -0.240 0.000 2.925 62 V HA 0.798 4.918 4.120 -0.000 0.000 0.361 62 V C 0.966 177.046 176.094 -0.022 0.000 1.361 62 V CA -0.133 62.070 62.300 -0.163 0.000 1.184 62 V CB -0.512 31.143 31.823 -0.279 0.000 1.245 62 V HN 0.599 nan 8.190 nan 0.000 0.575 63 G N 0.117 108.919 108.800 0.003 0.000 2.195 63 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.224 63 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.224 63 G C 0.634 175.578 174.900 0.073 0.000 0.990 63 G CA -0.079 45.046 45.100 0.042 0.000 0.639 63 G HN 1.996 nan 8.290 nan 0.000 0.514 64 A N -0.114 122.777 122.820 0.119 0.000 2.580 64 A HA 0.470 4.790 4.320 -0.000 0.000 0.244 64 A C 0.498 178.123 177.584 0.069 0.000 1.045 64 A CA 1.336 53.443 52.037 0.116 0.000 0.761 64 A CB 0.307 19.424 19.000 0.195 0.000 0.962 64 A HN 0.710 nan 8.150 nan 0.000 0.512 65 Q N 3.164 122.987 119.800 0.038 0.000 2.462 65 Q HA 0.368 4.708 4.340 -0.000 0.000 0.247 65 Q C -2.457 173.556 176.000 0.021 0.000 1.044 65 Q CA -2.198 53.624 55.803 0.031 0.000 0.803 65 Q CB 1.475 30.224 28.738 0.019 0.000 1.190 65 Q HN 0.577 nan 8.270 nan 0.000 0.507 66 P HA 0.019 nan 4.420 nan 0.000 0.271 66 P C -0.421 176.881 177.300 0.004 0.000 1.216 66 P CA -0.151 62.967 63.100 0.030 0.000 0.776 66 P CB 1.009 32.763 31.700 0.090 0.000 0.881 67 T N 2.064 116.610 114.554 -0.014 0.000 2.802 67 T HA 0.008 4.358 4.350 -0.000 0.000 0.305 67 T C 1.348 176.026 174.700 -0.037 0.000 1.053 67 T CA -0.008 62.076 62.100 -0.027 0.000 1.058 67 T CB 0.112 68.956 68.868 -0.040 0.000 0.988 67 T HN 0.411 nan 8.240 nan 0.000 0.539 68 D N 1.349 121.723 120.400 -0.044 0.000 2.084 68 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 68 D C 2.235 178.492 176.300 -0.072 0.000 0.990 68 D CA 1.514 55.481 54.000 -0.055 0.000 0.826 68 D CB -0.422 40.348 40.800 -0.050 0.000 0.971 68 D HN 0.523 nan 8.370 nan 0.000 0.453 69 T N 1.184 115.685 114.554 -0.088 0.000 2.720 69 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 69 T C 1.983 176.588 174.700 -0.157 0.000 1.037 69 T CA 1.540 63.558 62.100 -0.137 0.000 1.144 69 T CB -0.291 68.473 68.868 -0.173 0.000 0.864 69 T HN 0.202 nan 8.240 nan 0.000 0.444 70 A N 1.930 124.680 122.820 -0.116 0.000 1.851 70 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 70 A C 2.287 179.850 177.584 -0.036 0.000 1.195 70 A CA 1.982 53.963 52.037 -0.094 0.000 0.622 70 A CB -0.768 18.199 19.000 -0.055 0.000 0.831 70 A HN 0.435 nan 8.150 nan 0.000 0.444 71 R N -0.572 119.937 120.500 0.014 0.000 2.154 71 R HA -0.200 4.140 4.340 -0.000 0.000 0.248 71 R C 2.417 178.763 176.300 0.076 0.000 1.155 71 R CA 1.733 57.897 56.100 0.105 0.000 0.979 71 R CB -0.307 29.987 30.300 -0.011 0.000 0.869 71 R HN 0.578 nan 8.270 nan 0.000 0.452 72 R N 0.391 120.874 120.500 -0.028 0.000 2.096 72 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 72 R C 2.424 178.698 176.300 -0.043 0.000 1.134 72 R CA 2.090 58.161 56.100 -0.049 0.000 0.917 72 R CB -0.497 29.744 30.300 -0.097 0.000 0.832 72 R HN 0.261 nan 8.270 nan 0.000 0.430 73 L N 0.957 122.101 121.223 -0.133 0.000 2.081 73 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 73 L C 2.570 179.387 176.870 -0.088 0.000 1.080 73 L CA 1.153 55.890 54.840 -0.172 0.000 0.754 73 L CB -0.538 41.326 42.059 -0.324 0.000 0.893 73 L HN 0.338 nan 8.230 nan 0.000 0.433 74 L N -0.471 120.740 121.223 -0.021 0.000 2.046 74 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 74 L C 2.875 179.788 176.870 0.071 0.000 1.077 74 L CA 1.391 56.226 54.840 -0.008 0.000 0.747 74 L CB -0.548 41.534 42.059 0.039 0.000 0.896 74 L HN 0.305 nan 8.230 nan 0.000 0.432 75 R N 0.088 120.757 120.500 0.283 0.000 2.083 75 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 75 R C 2.321 178.679 176.300 0.097 0.000 1.137 75 R CA 1.648 57.927 56.100 0.299 0.000 0.951 75 R CB -0.197 30.210 30.300 0.179 0.000 0.851 75 R HN 0.373 nan 8.270 nan 0.000 0.434 76 Q N -0.888 118.927 119.800 0.027 0.000 2.217 76 Q HA -0.172 4.168 4.340 -0.000 0.000 0.209 76 Q C 0.756 176.724 176.000 -0.055 0.000 0.988 76 Q CA 1.624 57.415 55.803 -0.020 0.000 0.878 76 Q CB -0.024 28.682 28.738 -0.053 0.000 0.909 76 Q HN 0.417 nan 8.270 nan 0.000 0.424 77 A N -0.273 122.503 122.820 -0.073 0.000 2.708 77 A HA 0.409 4.729 4.320 -0.000 0.000 0.293 77 A C 0.752 178.287 177.584 -0.082 0.000 1.303 77 A CA 0.287 52.265 52.037 -0.099 0.000 0.949 77 A CB -0.283 18.633 19.000 -0.139 0.000 1.121 77 A HN 0.325 nan 8.150 nan 0.000 0.542 78 G N -0.404 108.376 108.800 -0.034 0.000 2.396 78 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.288 78 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.288 78 G C 0.739 175.580 174.900 -0.099 0.000 0.926 78 G CA 0.522 45.613 45.100 -0.015 0.000 1.211 78 G HN 0.658 nan 8.290 nan 0.000 0.496 79 V N -0.435 119.337 119.914 -0.236 0.000 2.488 79 V HA 0.042 4.162 4.120 -0.000 0.000 0.246 79 V C 1.547 177.320 176.094 -0.535 0.000 1.046 79 V CA 1.604 63.608 62.300 -0.493 0.000 1.053 79 V CB -0.364 30.940 31.823 -0.865 0.000 0.679 79 V HN 0.492 nan 8.190 nan 0.000 0.458 80 F N 0.543 120.478 119.950 -0.024 0.000 2.753 80 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 80 F C 0.819 176.607 175.800 -0.019 0.000 1.215 80 F CA -1.187 56.801 58.000 -0.020 0.000 1.243 80 F CB -0.560 38.427 39.000 -0.021 0.000 1.400 80 F HN -0.142 nan 8.300 nan 0.000 0.548 81 R N 3.180 123.718 120.500 0.063 0.000 3.844 81 R HA -0.136 4.204 4.340 -0.000 0.000 0.267 81 R C 1.007 177.343 176.300 0.060 0.000 0.940 81 R CA 0.129 56.256 56.100 0.044 0.000 0.946 81 R CB -0.637 29.666 30.300 0.005 0.000 0.995 81 R HN 0.557 nan 8.270 nan 0.000 0.395 82 Q N 1.253 121.098 119.800 0.075 0.000 2.185 82 Q HA -0.039 4.301 4.340 -0.000 0.000 0.179 82 Q C -0.437 175.581 176.000 0.030 0.000 0.810 82 Q CA 0.356 56.191 55.803 0.053 0.000 1.021 82 Q CB -0.172 28.592 28.738 0.044 0.000 1.244 82 Q HN 0.497 nan 8.270 nan 0.000 0.404 83 E N 0.000 120.215 120.200 0.026 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.409 56.400 0.015 0.000 0.976 83 E CB 0.000 29.706 29.700 0.011 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440