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 2ii9_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPYG XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 3.271 124.499 121.223 0.009 0.000 2.257 2 L HA 0.741 5.082 4.340 0.001 0.000 0.290 2 L C -0.155 176.724 176.870 0.016 0.000 1.044 2 L CA 0.239 55.086 54.840 0.012 0.000 0.810 2 L CB 1.216 43.282 42.059 0.011 0.000 1.193 2 L HN 0.241 nan 8.230 nan 0.000 0.425 3 S N 6.356 122.068 115.700 0.019 0.000 2.498 3 S HA 0.722 5.193 4.470 0.001 0.000 0.317 3 S C -0.798 173.823 174.600 0.034 0.000 1.090 3 S CA -0.560 57.655 58.200 0.025 0.000 1.089 3 S CB 0.374 63.587 63.200 0.021 0.000 0.997 3 S HN 0.615 nan 8.310 nan 0.000 0.470 4 I N 4.304 124.903 120.570 0.048 0.000 2.692 4 I HA 0.684 4.855 4.170 0.001 0.000 0.293 4 I C 0.091 176.276 176.117 0.113 0.000 1.200 4 I CA 0.324 61.664 61.300 0.067 0.000 1.036 4 I CB 1.562 39.596 38.000 0.058 0.000 1.258 4 I HN 0.954 nan 8.210 nan 0.000 0.421 5 G N 6.681 115.571 108.800 0.150 0.000 2.428 5 G HA2 -0.027 3.934 3.960 0.001 0.000 0.202 5 G HA3 -0.027 3.934 3.960 0.001 0.000 0.202 5 G C -1.388 173.618 174.900 0.177 0.000 1.247 5 G CA -0.339 44.932 45.100 0.285 0.000 1.020 5 G HN 0.904 nan 8.290 nan 0.000 0.529 6 R N -2.336 118.305 120.500 0.236 0.000 2.795 6 R HA 0.761 5.102 4.340 0.001 0.000 0.268 6 R C 0.863 177.243 176.300 0.134 0.000 1.041 6 R CA -0.117 55.991 56.100 0.013 0.000 0.927 6 R CB 0.940 31.052 30.300 -0.312 0.000 1.235 6 R HN 1.005 nan 8.270 nan 0.000 0.463 7 T N -3.539 111.035 114.554 0.033 0.000 3.081 7 T HA 0.162 4.513 4.350 0.001 0.000 0.250 7 T C 0.445 175.203 174.700 0.097 0.000 1.100 7 T CA -0.085 62.072 62.100 0.094 0.000 1.038 7 T CB -0.188 68.710 68.868 0.050 0.000 0.962 7 T HN 0.421 nan 8.240 nan 0.000 0.516 8 C N 1.183 120.454 119.300 -0.049 0.000 2.481 8 C HA 0.744 5.204 4.460 0.001 0.000 0.324 8 C C -1.906 172.969 174.990 -0.192 0.000 1.170 8 C CA -1.256 57.748 59.018 -0.023 0.000 1.361 8 C CB 0.140 27.843 27.740 -0.061 0.000 1.977 8 C HN 0.672 nan 8.230 nan 0.000 0.459 9 W N 3.319 124.633 121.300 0.024 0.000 3.032 9 W HA 0.685 5.345 4.660 0.000 0.000 0.335 9 W C -0.360 176.166 176.519 0.012 0.000 1.154 9 W CA -0.298 57.056 57.345 0.015 0.000 1.204 9 W CB 1.774 31.244 29.460 0.018 0.000 1.416 9 W HN 0.890 nan 8.180 nan 0.000 0.521 10 A N 3.261 126.212 122.820 0.218 0.000 2.356 10 A HA 0.873 5.193 4.320 0.001 0.000 0.310 10 A C -1.369 176.256 177.584 0.070 0.000 1.075 10 A CA -0.712 51.388 52.037 0.105 0.000 0.746 10 A CB 0.702 19.707 19.000 0.008 0.000 1.221 10 A HN 0.610 nan 8.150 nan 0.000 0.443 11 I N 2.601 123.175 120.570 0.006 0.000 2.354 11 I HA 0.358 4.529 4.170 0.001 0.000 0.286 11 I C 1.178 177.210 176.117 -0.142 0.000 1.007 11 I CA -0.390 60.834 61.300 -0.126 0.000 1.167 11 I CB 2.017 39.859 38.000 -0.263 0.000 1.320 11 I HN 0.775 nan 8.210 nan 0.000 0.458 12 A N 4.360 127.106 122.820 -0.122 0.000 2.167 12 A HA 0.023 4.344 4.320 0.001 0.000 0.214 12 A C 0.841 178.335 177.584 -0.150 0.000 1.151 12 A CA 0.873 52.840 52.037 -0.117 0.000 0.735 12 A CB -0.175 18.778 19.000 -0.078 0.000 0.802 12 A HN 0.689 nan 8.150 nan 0.000 0.467 13 E N -1.111 118.972 120.200 -0.194 0.000 2.235 13 E HA 0.610 4.960 4.350 0.001 0.000 0.265 13 E C -0.344 175.966 176.600 -0.483 0.000 0.940 13 E CA -0.016 56.241 56.400 -0.238 0.000 0.819 13 E CB 1.716 31.363 29.700 -0.088 0.000 1.206 13 E HN 0.383 nan 8.360 nan 0.000 0.409 14 G N 1.758 110.146 108.800 -0.686 0.000 2.289 14 G HA2 0.384 4.345 3.960 0.001 0.000 0.315 14 G HA3 0.384 4.345 3.960 0.001 0.000 0.315 14 G C -2.327 171.947 174.900 -1.043 0.000 1.587 14 G CA -0.650 43.543 45.100 -1.512 0.000 0.949 14 G HN 0.376 nan 8.290 nan 0.000 0.626 15 Y N 2.588 122.556 120.300 -0.552 0.000 2.399 15 Y HA 0.654 5.205 4.550 0.002 0.000 0.327 15 Y C -1.001 174.949 175.900 0.083 0.000 1.111 15 Y CA -1.059 56.980 58.100 -0.103 0.000 1.047 15 Y CB 1.526 39.937 38.460 -0.083 0.000 1.259 15 Y HN 0.555 nan 8.280 nan 0.000 0.434 16 I N 9.304 129.725 120.570 -0.247 0.000 2.312 16 I HA 0.408 4.579 4.170 0.001 0.000 0.290 16 I C -2.215 173.566 176.117 -0.560 0.000 1.008 16 I CA -1.969 59.144 61.300 -0.312 0.000 1.226 16 I CB 1.241 39.031 38.000 -0.349 0.000 1.371 16 I HN 0.428 nan 8.210 nan 0.000 0.468 17 P HA 0.377 nan 4.420 nan 0.000 0.282 17 P C -2.619 174.704 177.300 0.039 0.000 1.287 17 P CA -1.952 61.139 63.100 -0.015 0.000 0.792 17 P CB -0.458 31.349 31.700 0.179 0.000 1.163 18 P HA 0.083 nan 4.420 nan 0.000 0.266 18 P C -1.186 176.277 177.300 0.272 0.000 1.195 18 P CA 0.671 63.909 63.100 0.230 0.000 0.768 18 P CB -0.051 31.747 31.700 0.164 0.000 0.838 19 Y N 1.607 121.993 120.300 0.144 0.000 2.362 19 Y HA 0.533 5.083 4.550 0.000 0.000 0.326 19 Y C 0.134 176.086 175.900 0.086 0.000 1.083 19 Y CA 0.176 58.335 58.100 0.099 0.000 1.073 19 Y CB 1.446 39.958 38.460 0.088 0.000 1.211 19 Y HN 0.865 nan 8.280 nan 0.000 0.433 32 T N 0.618 115.278 114.554 0.177 0.000 2.907 32 T HA 0.659 5.010 4.350 0.001 0.000 0.292 32 T C -1.118 173.474 174.700 -0.181 0.000 1.043 32 T CA -0.498 61.533 62.100 -0.116 0.000 1.003 32 T CB 2.441 71.236 68.868 -0.121 0.000 1.084 32 T HN -0.023 nan 8.240 nan 0.000 0.483 33 V N 1.093 120.781 119.914 -0.377 0.000 2.760 33 V HA 0.442 4.563 4.120 0.001 0.000 0.309 33 V C -0.697 175.181 176.094 -0.359 0.000 1.077 33 V CA -0.767 61.349 62.300 -0.307 0.000 0.910 33 V CB 1.953 33.545 31.823 -0.385 0.000 1.008 33 V HN 1.102 nan 8.190 nan 0.000 0.424 34 C N 6.049 125.151 119.300 -0.331 0.000 2.303 34 C HA 0.672 5.133 4.460 0.001 0.000 0.326 34 C C 0.002 174.855 174.990 -0.228 0.000 1.285 34 C CA -0.677 58.151 59.018 -0.317 0.000 1.675 34 C CB 0.119 27.660 27.740 -0.330 0.000 2.289 34 C HN 0.661 nan 8.230 nan 0.000 0.512 35 I N 4.127 124.600 120.570 -0.161 0.000 2.433 35 I HA 0.423 4.593 4.170 0.001 0.000 0.292 35 I C -0.566 175.490 176.117 -0.102 0.000 1.001 35 I CA -0.539 60.659 61.300 -0.170 0.000 1.119 35 I CB 1.514 39.429 38.000 -0.141 0.000 1.289 35 I HN 0.380 nan 8.210 nan 0.000 0.438 36 L N 6.897 128.053 121.223 -0.112 0.000 2.313 36 L HA 0.517 4.857 4.340 0.001 0.000 0.283 36 L C -0.625 176.220 176.870 -0.041 0.000 1.013 36 L CA -0.048 54.758 54.840 -0.058 0.000 0.816 36 L CB 1.300 43.330 42.059 -0.047 0.000 1.236 36 L HN 0.513 nan 8.230 nan 0.000 0.419 37 N N 3.869 122.554 118.700 -0.025 0.000 2.621 37 N HA 0.423 5.164 4.740 0.001 0.000 0.237 37 N C 0.194 175.700 175.510 -0.008 0.000 0.997 37 N CA 0.184 53.225 53.050 -0.014 0.000 0.918 37 N CB 1.564 40.037 38.487 -0.023 0.000 1.122 37 N HN 0.760 nan 8.380 nan 0.000 0.510 38 A N 1.882 124.703 122.820 0.003 0.000 2.238 38 A HA 0.324 4.644 4.320 0.001 0.000 0.208 38 A C 1.085 178.672 177.584 0.005 0.000 1.177 38 A CA 0.418 52.457 52.037 0.005 0.000 0.804 38 A CB -0.361 18.646 19.000 0.012 0.000 0.823 38 A HN 0.567 nan 8.150 nan 0.000 0.482 39 G N -1.440 107.362 108.800 0.003 0.000 2.537 39 G HA2 0.406 4.367 3.960 0.001 0.000 0.297 39 G HA3 0.406 4.367 3.960 0.001 0.000 0.297 39 G C -0.288 174.609 174.900 -0.005 0.000 1.310 39 G CA -0.216 44.886 45.100 0.002 0.000 1.027 39 G HN 0.097 nan 8.290 nan 0.000 0.505 40 D N -0.936 119.462 120.400 -0.004 0.000 2.340 40 D HA 0.093 4.733 4.640 0.001 0.000 0.217 40 D C 0.373 176.667 176.300 -0.011 0.000 1.081 40 D CA 0.423 54.419 54.000 -0.006 0.000 0.842 40 D CB 0.841 41.640 40.800 -0.001 0.000 0.934 40 D HN 0.518 nan 8.370 nan 0.000 0.511 41 E N 1.097 121.285 120.200 -0.020 0.000 2.222 41 E HA 0.156 4.507 4.350 0.001 0.000 0.267 41 E C -1.020 175.537 176.600 -0.071 0.000 0.884 41 E CA -0.790 55.589 56.400 -0.035 0.000 0.764 41 E CB 1.502 31.183 29.700 -0.030 0.000 1.169 41 E HN -0.256 nan 8.360 nan 0.000 0.413 42 D N 1.902 122.243 120.400 -0.099 0.000 2.472 42 D HA 0.171 4.811 4.640 0.001 0.000 0.237 42 D C -0.634 175.473 176.300 -0.321 0.000 1.141 42 D CA 0.358 54.259 54.000 -0.166 0.000 0.875 42 D CB 1.139 41.848 40.800 -0.151 0.000 1.192 42 D HN 0.445 nan 8.370 nan 0.000 0.450 43 A N 2.890 125.557 122.820 -0.254 0.000 2.260 43 A HA 0.310 4.631 4.320 0.001 0.000 0.308 43 A C -0.662 176.760 177.584 -0.270 0.000 1.254 43 A CA -0.555 51.341 52.037 -0.235 0.000 0.874 43 A CB 0.034 18.987 19.000 -0.079 0.000 1.153 43 A HN 0.607 nan 8.150 nan 0.000 0.527 44 H N 1.490 120.581 119.070 0.034 0.000 2.761 44 H HA 0.413 4.970 4.556 0.001 0.000 0.284 44 H C -0.309 175.046 175.328 0.045 0.000 1.105 44 H CA -0.468 55.601 56.048 0.035 0.000 1.352 44 H CB 0.983 30.764 29.762 0.031 0.000 1.423 44 H HN 0.389 nan 8.280 nan 0.000 0.464 45 V N 3.880 123.878 119.914 0.140 0.000 2.539 45 V HA 0.185 4.305 4.120 0.001 0.000 0.292 45 V C 0.242 176.409 176.094 0.122 0.000 1.045 45 V CA -0.657 61.709 62.300 0.110 0.000 0.945 45 V CB 1.584 33.450 31.823 0.071 0.000 0.993 45 V HN 0.815 nan 8.190 nan 0.000 0.464 46 E N 4.032 124.307 120.200 0.125 0.000 2.210 46 E HA 0.607 4.958 4.350 0.001 0.000 0.266 46 E C -1.309 175.385 176.600 0.157 0.000 0.883 46 E CA -0.584 55.896 56.400 0.133 0.000 0.761 46 E CB 2.745 32.513 29.700 0.113 0.000 1.156 46 E HN 0.510 nan 8.360 nan 0.000 0.412 47 I N 1.991 122.678 120.570 0.195 0.000 2.378 47 I HA 0.267 4.438 4.170 0.001 0.000 0.291 47 I C -0.337 175.944 176.117 0.272 0.000 0.992 47 I CA -0.478 60.958 61.300 0.226 0.000 1.154 47 I CB 1.999 40.125 38.000 0.210 0.000 1.315 47 I HN 0.363 nan 8.210 nan 0.000 0.448 48 T N 6.414 121.097 114.554 0.216 0.000 2.797 48 T HA 0.536 4.886 4.350 0.001 0.000 0.279 48 T C -0.168 174.577 174.700 0.076 0.000 0.991 48 T CA -0.434 61.739 62.100 0.122 0.000 0.979 48 T CB 1.373 70.261 68.868 0.034 0.000 0.943 48 T HN 0.168 nan 8.240 nan 0.000 0.444 49 I N 3.519 124.070 120.570 -0.031 0.000 2.336 49 I HA 0.391 4.561 4.170 0.001 0.000 0.292 49 I C -0.561 175.326 176.117 -0.383 0.000 0.991 49 I CA -0.833 60.373 61.300 -0.158 0.000 1.227 49 I CB 0.828 38.664 38.000 -0.273 0.000 1.366 49 I HN 0.652 nan 8.210 nan 0.000 0.466 50 Y N 5.485 125.618 120.300 -0.278 0.000 2.487 50 Y HA 0.555 5.106 4.550 0.001 0.000 0.337 50 Y C -0.494 175.139 175.900 -0.444 0.000 1.076 50 Y CA -0.447 57.527 58.100 -0.210 0.000 1.115 50 Y CB 1.871 40.291 38.460 -0.065 0.000 1.235 50 Y HN 0.346 nan 8.280 nan 0.000 0.468 51 Y N -1.205 119.234 120.300 0.232 0.000 2.609 51 Y HA 0.207 4.757 4.550 0.000 0.000 0.342 51 Y C 0.970 176.950 175.900 0.134 0.000 1.058 51 Y CA -0.964 57.230 58.100 0.158 0.000 1.055 51 Y CB 2.018 40.535 38.460 0.095 0.000 1.292 51 Y HN 0.562 nan 8.280 nan 0.000 0.476 52 S N -1.047 114.821 115.700 0.279 0.000 2.461 52 S HA -0.074 4.396 4.470 0.001 0.000 0.228 52 S C 0.367 175.055 174.600 0.146 0.000 1.005 52 S CA 1.365 59.668 58.200 0.170 0.000 0.942 52 S CB -0.163 63.118 63.200 0.135 0.000 0.776 52 S HN 0.757 nan 8.310 nan 0.000 0.514 53 D N 0.291 120.786 120.400 0.158 0.000 2.594 53 D HA 0.237 4.877 4.640 0.001 0.000 0.256 53 D C -0.098 176.245 176.300 0.071 0.000 1.393 53 D CA -0.456 53.600 54.000 0.094 0.000 0.797 53 D CB -0.171 40.667 40.800 0.064 0.000 1.110 53 D HN 0.680 nan 8.370 nan 0.000 0.495 54 K N -1.234 119.232 120.400 0.109 0.000 2.579 54 K HA 0.403 4.723 4.320 0.001 0.000 0.284 54 K C -0.730 175.941 176.600 0.119 0.000 0.990 54 K CA -0.899 55.428 56.287 0.066 0.000 0.880 54 K CB 1.346 33.829 32.500 -0.028 0.000 1.488 54 K HN -0.308 nan 8.250 nan 0.000 0.425 55 E N 1.755 121.998 120.200 0.071 0.000 2.436 55 E HA 0.106 4.456 4.350 0.001 0.000 0.262 55 E C -2.026 174.618 176.600 0.073 0.000 1.063 55 E CA -1.186 55.252 56.400 0.064 0.000 0.944 55 E CB 0.056 29.771 29.700 0.026 0.000 0.950 55 E HN 0.421 nan 8.360 nan 0.000 0.444 56 P HA 0.119 nan 4.420 nan 0.000 0.274 56 P C -0.548 176.699 177.300 -0.088 0.000 1.237 56 P CA -0.290 62.694 63.100 -0.193 0.000 0.793 56 P CB 0.635 31.858 31.700 -0.795 0.000 0.977 57 V N 0.805 120.703 119.914 -0.028 0.000 2.487 57 V HA 0.842 4.962 4.120 0.001 0.000 0.298 57 V C 0.623 176.726 176.094 0.015 0.000 1.028 57 V CA 0.180 62.498 62.300 0.031 0.000 0.860 57 V CB 1.001 32.925 31.823 0.168 0.000 0.991 57 V HN 1.070 nan 8.190 nan 0.000 0.427 58 G N 5.249 113.984 108.800 -0.108 0.000 2.324 58 G HA2 0.491 4.451 3.960 0.001 0.000 0.293 58 G HA3 0.491 4.451 3.960 0.001 0.000 0.293 58 G C -3.380 171.440 174.900 -0.133 0.000 1.297 58 G CA -0.578 44.438 45.100 -0.141 0.000 0.853 58 G HN 0.587 nan 8.290 nan 0.000 0.535 59 P HA 0.567 nan 4.420 nan 0.000 0.282 59 P C -1.516 175.725 177.300 -0.099 0.000 1.249 59 P CA -0.343 62.745 63.100 -0.019 0.000 0.806 59 P CB 0.802 32.518 31.700 0.027 0.000 0.984 60 Y N 0.894 121.210 120.300 0.028 0.000 2.313 60 Y HA 0.399 4.950 4.550 0.001 0.000 0.332 60 Y C 1.364 177.287 175.900 0.039 0.000 1.071 60 Y CA -0.148 57.972 58.100 0.032 0.000 1.169 60 Y CB 1.274 39.761 38.460 0.045 0.000 1.192 60 Y HN 0.111 nan 8.280 nan 0.000 0.487 61 R N 4.003 124.600 120.500 0.161 0.000 2.589 61 R HA 0.810 5.150 4.340 0.001 0.000 0.293 61 R C -1.450 174.912 176.300 0.103 0.000 0.963 61 R CA -0.993 55.174 56.100 0.111 0.000 0.905 61 R CB 1.642 31.980 30.300 0.063 0.000 1.144 61 R HN 0.700 nan 8.270 nan 0.000 0.459 62 L N -2.131 119.150 121.223 0.097 0.000 2.600 62 L HA 0.659 4.999 4.340 0.001 0.000 0.257 62 L C -0.824 176.107 176.870 0.101 0.000 1.048 62 L CA -0.817 54.072 54.840 0.081 0.000 0.869 62 L CB 2.220 44.311 42.059 0.053 0.000 1.482 62 L HN 0.306 nan 8.230 nan 0.000 0.408 63 T N 0.710 115.322 114.554 0.095 0.000 2.823 63 T HA 0.689 5.040 4.350 0.001 0.000 0.279 63 T C -0.714 174.008 174.700 0.037 0.000 0.998 63 T CA -0.480 61.684 62.100 0.107 0.000 0.994 63 T CB 1.802 70.769 68.868 0.165 0.000 0.960 63 T HN 0.495 nan 8.240 nan 0.000 0.448 64 V N 6.361 126.275 119.914 0.001 0.000 2.311 64 V HA 0.321 4.441 4.120 0.001 0.000 0.275 64 V C -2.178 173.897 176.094 -0.031 0.000 1.022 64 V CA -2.107 60.183 62.300 -0.016 0.000 0.830 64 V CB 0.865 32.673 31.823 -0.026 0.000 1.012 64 V HN 0.685 nan 8.190 nan 0.000 0.452 65 P HA 0.171 nan 4.420 nan 0.000 0.271 65 P C -0.084 177.199 177.300 -0.028 0.000 1.244 65 P CA -0.141 62.946 63.100 -0.022 0.000 0.793 65 P CB 0.521 32.217 31.700 -0.006 0.000 0.984 66 A N 2.001 124.804 122.820 -0.028 0.000 2.565 66 A HA -0.004 4.316 4.320 0.001 0.000 0.237 66 A C 0.573 178.148 177.584 -0.015 0.000 1.053 66 A CA 0.153 52.177 52.037 -0.022 0.000 0.755 66 A CB -0.973 18.017 19.000 -0.017 0.000 0.980 66 A HN 0.664 nan 8.150 nan 0.000 0.506 67 R N -0.214 120.278 120.500 -0.012 0.000 3.525 67 R HA -0.159 4.182 4.340 0.001 0.000 0.276 67 R C -0.322 175.971 176.300 -0.012 0.000 1.116 67 R CA 1.120 57.214 56.100 -0.010 0.000 0.745 67 R CB -1.401 28.895 30.300 -0.007 0.000 1.185 67 R HN 0.731 nan 8.270 nan 0.000 0.454 68 R N -0.705 119.787 120.500 -0.014 0.000 2.867 68 R HA 0.511 4.851 4.340 0.001 0.000 0.268 68 R C 0.028 176.318 176.300 -0.016 0.000 1.014 68 R CA -0.746 55.345 56.100 -0.016 0.000 0.946 68 R CB 1.756 32.047 30.300 -0.015 0.000 1.208 68 R HN 0.024 nan 8.270 nan 0.000 0.477 69 T N 0.034 114.579 114.554 -0.015 0.000 2.940 69 T HA 0.514 4.864 4.350 0.001 0.000 0.288 69 T C -1.056 173.647 174.700 0.004 0.000 1.033 69 T CA -0.606 61.490 62.100 -0.006 0.000 1.033 69 T CB 1.115 69.986 68.868 0.006 0.000 1.079 69 T HN 0.434 nan 8.240 nan 0.000 0.496 70 K N 2.097 122.511 120.400 0.024 0.000 2.565 70 K HA 0.259 4.579 4.320 0.001 0.000 0.249 70 K C -1.125 175.532 176.600 0.095 0.000 0.958 70 K CA -0.617 55.690 56.287 0.035 0.000 0.806 70 K CB 0.951 33.448 32.500 -0.005 0.000 1.194 70 K HN 0.785 nan 8.250 nan 0.000 0.434 71 H N 2.525 121.542 119.070 -0.088 0.000 2.800 71 H HA 0.178 4.735 4.556 0.001 0.000 0.291 71 H C -0.549 174.701 175.328 -0.129 0.000 1.076 71 H CA -0.557 55.427 56.048 -0.107 0.000 1.452 71 H CB 1.218 30.927 29.762 -0.087 0.000 1.461 71 H HN 0.118 nan 8.280 nan 0.000 0.488 72 V N 6.351 126.175 119.914 -0.151 0.000 2.328 72 V HA 0.185 4.305 4.120 0.001 0.000 0.278 72 V C 0.278 176.188 176.094 -0.306 0.000 1.021 72 V CA -0.728 61.440 62.300 -0.220 0.000 0.838 72 V CB 0.934 32.580 31.823 -0.296 0.000 0.999 72 V HN 0.728 nan 8.190 nan 0.000 0.447 73 R N 4.095 124.489 120.500 -0.178 0.000 2.216 73 R HA 0.314 4.654 4.340 0.001 0.000 0.332 73 R C 0.286 176.518 176.300 -0.113 0.000 1.056 73 R CA -0.364 55.659 56.100 -0.128 0.000 0.901 73 R CB 0.449 30.720 30.300 -0.049 0.000 1.039 73 R HN 0.554 nan 8.270 nan 0.000 0.456 74 F N 1.643 121.570 119.950 -0.038 0.000 2.269 74 F HA -0.234 4.294 4.527 0.001 0.000 0.301 74 F C 2.336 178.065 175.800 -0.118 0.000 1.082 74 F CA 1.294 59.242 58.000 -0.086 0.000 1.360 74 F CB -0.313 38.705 39.000 0.030 0.000 1.041 74 F HN 0.586 nan 8.300 nan 0.000 0.512 75 N N 0.582 119.353 118.700 0.119 0.000 2.205 75 N HA -0.181 4.560 4.740 0.001 0.000 0.186 75 N C 1.130 176.672 175.510 0.055 0.000 1.015 75 N CA 1.793 54.872 53.050 0.047 0.000 0.862 75 N CB -0.336 38.155 38.487 0.007 0.000 0.986 75 N HN 0.175 nan 8.380 nan 0.000 0.429 76 D N -0.070 120.350 120.400 0.033 0.000 2.348 76 D HA 0.087 4.727 4.640 0.001 0.000 0.211 76 D C 0.162 176.484 176.300 0.038 0.000 0.998 76 D CA -0.018 54.003 54.000 0.035 0.000 0.873 76 D CB 0.200 41.010 40.800 0.016 0.000 0.925 76 D HN 0.291 nan 8.370 nan 0.000 0.524 77 L N 1.776 123.006 121.223 0.011 0.000 2.462 77 L HA 0.077 4.418 4.340 0.001 0.000 0.272 77 L C 0.653 177.588 176.870 0.109 0.000 1.166 77 L CA 0.213 55.058 54.840 0.008 0.000 0.880 77 L CB 0.199 42.110 42.059 -0.245 0.000 1.142 77 L HN 0.043 nan 8.230 nan 0.000 0.473 78 N N -0.590 118.241 118.700 0.220 0.000 1.997 78 N HA 0.060 4.801 4.740 0.001 0.000 0.225 78 N C -0.875 174.741 175.510 0.176 0.000 1.383 78 N CA -0.503 52.669 53.050 0.204 0.000 0.770 78 N CB 0.385 38.938 38.487 0.111 0.000 1.178 78 N HN 0.408 nan 8.380 nan 0.000 0.515 79 D N 0.834 121.349 120.400 0.192 0.000 2.620 79 D HA 0.334 4.974 4.640 0.001 0.000 0.252 79 D C -1.852 174.346 176.300 -0.171 0.000 1.207 79 D CA -1.996 52.021 54.000 0.027 0.000 0.884 79 D CB 2.383 43.201 40.800 0.030 0.000 1.262 79 D HN -0.096 nan 8.370 nan 0.000 0.552 80 P HA 0.122 nan 4.420 nan 0.000 0.223 80 P C -0.231 177.004 177.300 -0.109 0.000 1.151 80 P CA 0.378 63.326 63.100 -0.255 0.000 0.787 80 P CB 0.492 32.003 31.700 -0.316 0.000 0.788 81 A N -0.905 121.910 122.820 -0.009 0.000 2.604 81 A HA 0.644 4.964 4.320 0.001 0.000 0.295 81 A C -3.176 174.537 177.584 0.215 0.000 1.067 81 A CA -1.537 50.553 52.037 0.089 0.000 0.683 81 A CB 0.767 19.795 19.000 0.045 0.000 1.281 81 A HN -0.222 nan 8.150 nan 0.000 0.407 82 P HA 0.458 nan 4.420 nan 0.000 0.274 82 P C -0.723 176.622 177.300 0.076 0.000 1.231 82 P CA -0.089 63.074 63.100 0.105 0.000 0.790 82 P CB 0.431 32.173 31.700 0.070 0.000 0.951 83 I N 3.814 124.394 120.570 0.016 0.000 2.352 83 I HA 0.207 4.377 4.170 0.001 0.000 0.290 83 I C -1.729 174.406 176.117 0.030 0.000 1.036 83 I CA -2.283 58.980 61.300 -0.060 0.000 1.336 83 I CB 0.646 38.404 38.000 -0.403 0.000 1.407 83 I HN 0.191 nan 8.210 nan 0.000 0.497 84 P HA 0.006 nan 4.420 nan 0.000 0.265 84 P C -0.353 177.047 177.300 0.166 0.000 1.193 84 P CA 0.362 63.513 63.100 0.085 0.000 0.765 84 P CB 0.271 31.981 31.700 0.016 0.000 0.823 85 H N 0.924 119.964 119.070 -0.049 0.000 2.730 85 H HA -0.052 4.505 4.556 0.000 0.000 0.376 85 H C 0.663 175.908 175.328 -0.139 0.000 1.299 85 H CA -0.280 55.706 56.048 -0.103 0.000 1.447 85 H CB 0.216 29.940 29.762 -0.063 0.000 1.493 85 H HN 0.480 nan 8.280 nan 0.000 0.619 86 D N -0.001 120.262 120.400 -0.229 0.000 2.911 86 D HA -0.154 4.487 4.640 0.001 0.000 0.227 86 D C -0.967 175.373 176.300 0.066 0.000 1.164 86 D CA 1.268 55.192 54.000 -0.126 0.000 0.782 86 D CB -0.888 39.972 40.800 0.101 0.000 1.094 86 D HN 0.488 nan 8.370 nan 0.000 0.425 87 T N 0.565 115.127 114.554 0.013 0.000 2.848 87 T HA 0.343 4.693 4.350 0.001 0.000 0.285 87 T C -0.634 174.268 174.700 0.336 0.000 0.995 87 T CA -0.925 61.307 62.100 0.219 0.000 0.970 87 T CB 1.758 70.764 68.868 0.230 0.000 0.976 87 T HN -0.118 nan 8.240 nan 0.000 0.441 88 D N 2.905 123.502 120.400 0.329 0.000 2.351 88 D HA 0.481 5.122 4.640 0.001 0.000 0.251 88 D C -0.145 176.290 176.300 0.225 0.000 1.137 88 D CA 0.177 54.310 54.000 0.223 0.000 0.879 88 D CB 0.461 41.348 40.800 0.146 0.000 1.181 88 D HN 0.488 nan 8.370 nan 0.000 0.448 89 F N -0.158 119.760 119.950 -0.054 0.000 2.726 89 F HA 0.852 5.379 4.527 0.001 0.000 0.324 89 F C -1.300 174.365 175.800 -0.225 0.000 1.140 89 F CA -1.322 56.534 58.000 -0.240 0.000 0.964 89 F CB 1.074 39.787 39.000 -0.479 0.000 1.399 89 F HN 0.287 nan 8.300 nan 0.000 0.491 90 A N 0.654 123.464 122.820 -0.017 0.000 2.556 90 A HA 0.850 5.170 4.320 0.001 0.000 0.294 90 A C -1.158 176.496 177.584 0.117 0.000 1.091 90 A CA -0.235 51.765 52.037 -0.061 0.000 0.704 90 A CB 1.420 20.383 19.000 -0.061 0.000 1.300 90 A HN 1.473 nan 8.150 nan 0.000 0.406 91 S N -0.361 115.392 115.700 0.088 0.000 2.599 91 S HA 0.819 5.290 4.470 0.001 0.000 0.294 91 S C -1.017 173.710 174.600 0.212 0.000 1.094 91 S CA -0.691 57.635 58.200 0.210 0.000 0.931 91 S CB 1.556 64.906 63.200 0.250 0.000 1.093 91 S HN 1.087 nan 8.310 nan 0.000 0.488 92 V N 1.949 122.039 119.914 0.292 0.000 2.540 92 V HA 0.531 4.651 4.120 0.001 0.000 0.302 92 V C -0.839 175.395 176.094 0.234 0.000 1.035 92 V CA -0.656 61.788 62.300 0.240 0.000 0.873 92 V CB 1.383 33.371 31.823 0.276 0.000 0.992 92 V HN 0.895 nan 8.190 nan 0.000 0.428 93 I N 4.759 125.466 120.570 0.229 0.000 2.382 93 I HA 0.453 4.623 4.170 0.001 0.000 0.285 93 I C -0.171 176.084 176.117 0.230 0.000 1.007 93 I CA -0.235 61.192 61.300 0.212 0.000 1.142 93 I CB 1.498 39.604 38.000 0.177 0.000 1.289 93 I HN 0.576 nan 8.210 nan 0.000 0.453 94 Q N 4.005 123.913 119.800 0.180 0.000 2.306 94 Q HA 0.692 5.033 4.340 0.001 0.000 0.265 94 Q C -0.751 175.333 176.000 0.141 0.000 1.022 94 Q CA -0.705 55.192 55.803 0.156 0.000 0.853 94 Q CB 2.793 31.605 28.738 0.124 0.000 1.327 94 Q HN 0.611 nan 8.270 nan 0.000 0.449 95 S N 0.279 116.057 115.700 0.131 0.000 2.564 95 S HA 0.224 4.695 4.470 0.001 0.000 0.274 95 S C 0.340 174.990 174.600 0.084 0.000 1.124 95 S CA -0.715 57.549 58.200 0.107 0.000 0.869 95 S CB 0.886 64.154 63.200 0.113 0.000 1.105 95 S HN 0.819 nan 8.310 nan 0.000 0.472 96 N N 1.863 120.604 118.700 0.070 0.000 2.244 96 N HA -0.075 4.666 4.740 0.001 0.000 0.183 96 N C 0.715 176.247 175.510 0.038 0.000 1.016 96 N CA 1.551 54.636 53.050 0.058 0.000 0.866 96 N CB -0.758 37.773 38.487 0.073 0.000 0.980 96 N HN 0.556 nan 8.380 nan 0.000 0.430 97 V N -3.918 116.012 119.914 0.027 0.000 3.001 97 V HA 0.640 4.761 4.120 0.001 0.000 0.314 97 V C -2.964 173.163 176.094 0.053 0.000 1.099 97 V CA -2.799 59.517 62.300 0.025 0.000 0.989 97 V CB 1.606 33.427 31.823 -0.003 0.000 1.040 97 V HN -0.234 nan 8.190 nan 0.000 0.434 98 P HA 0.370 nan 4.420 nan 0.000 0.265 98 P C -0.449 176.928 177.300 0.128 0.000 1.193 98 P CA 0.388 63.553 63.100 0.107 0.000 0.765 98 P CB 0.198 31.948 31.700 0.083 0.000 0.823 99 I N -1.064 119.641 120.570 0.225 0.000 3.174 99 I HA 0.681 4.852 4.170 0.001 0.000 0.313 99 I C -1.228 175.018 176.117 0.214 0.000 1.155 99 I CA -1.492 59.899 61.300 0.151 0.000 0.977 99 I CB 2.316 40.356 38.000 0.066 0.000 1.248 99 I HN -0.105 nan 8.210 nan 0.000 0.453 100 V N 3.325 123.224 119.914 -0.025 0.000 2.459 100 V HA 0.562 4.683 4.120 0.001 0.000 0.295 100 V C -0.258 175.464 176.094 -0.620 0.000 1.029 100 V CA -0.590 61.580 62.300 -0.216 0.000 0.874 100 V CB 1.747 33.532 31.823 -0.063 0.000 0.985 100 V HN 0.538 nan 8.190 nan 0.000 0.438 101 V N 4.774 123.875 119.914 -1.356 0.000 2.588 101 V HA 0.586 4.706 4.120 0.001 0.000 0.304 101 V C -0.502 175.164 176.094 -0.713 0.000 1.042 101 V CA -0.502 61.175 62.300 -1.038 0.000 0.877 101 V CB 1.748 32.825 31.823 -1.243 0.000 0.996 101 V HN 0.953 nan 8.190 nan 0.000 0.425 102 Q N 2.884 122.474 119.800 -0.351 0.000 2.359 102 Q HA 0.503 4.843 4.340 0.001 0.000 0.274 102 Q C -1.239 174.727 176.000 -0.055 0.000 1.074 102 Q CA -0.716 54.992 55.803 -0.159 0.000 0.810 102 Q CB 1.774 30.425 28.738 -0.146 0.000 1.342 102 Q HN 0.982 nan 8.270 nan 0.000 0.427 103 H N 1.827 120.823 119.070 -0.123 0.000 2.675 103 H HA 0.322 4.878 4.556 0.001 0.000 0.258 103 H C -0.805 174.479 175.328 -0.075 0.000 1.271 103 H CA -0.361 55.624 56.048 -0.104 0.000 1.462 103 H CB -0.002 29.737 29.762 -0.038 0.000 1.467 103 H HN 0.695 nan 8.280 nan 0.000 0.501 104 T N 0.000 114.415 114.554 -0.231 0.000 3.816 104 T HA 0.000 4.350 4.350 0.001 0.000 0.228 104 T CA 0.000 61.963 62.100 -0.228 0.000 1.349 104 T CB 0.000 68.790 68.868 -0.130 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658