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 1d4w_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVAVYHGKIS RETGEKLLLA TGLDGSYLLR DSESVPGVYC LCVLYHGYIY DATA SEQUENCE TYRVSQTETG SWSAETAPGV HKRYFRKIKN LISAFQKPDQ GIVIPLQYPV DATA SEQUENCE EK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.574 177.584 -0.017 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 3 A CB 0.000 19.002 19.000 0.004 0.000 0.831 4 V N 2.805 122.710 119.914 -0.015 0.000 2.372 4 V HA 0.415 4.534 4.120 -0.000 0.000 0.261 4 V C 1.582 177.693 176.094 0.029 0.000 1.055 4 V CA 0.625 62.911 62.300 -0.024 0.000 0.930 4 V CB 0.333 32.099 31.823 -0.095 0.000 1.031 4 V HN 1.545 nan 8.190 nan 0.000 0.479 5 A N 5.157 127.982 122.820 0.007 0.000 1.908 5 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 5 A C 1.863 179.446 177.584 -0.003 0.000 1.181 5 A CA 2.174 54.206 52.037 -0.007 0.000 0.627 5 A CB -0.322 18.669 19.000 -0.015 0.000 0.818 5 A HN 1.239 nan 8.150 nan 0.000 0.445 6 V N -4.140 115.797 119.914 0.038 0.000 3.646 6 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 6 V C 0.687 176.940 176.094 0.264 0.000 1.274 6 V CA -0.221 62.135 62.300 0.092 0.000 1.164 6 V CB -1.487 30.333 31.823 -0.004 0.000 0.926 6 V HN 0.398 nan 8.190 nan 0.000 0.442 7 Y N 1.954 122.277 120.300 0.038 0.000 2.436 7 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 7 Y C 0.984 176.922 175.900 0.064 0.000 1.049 7 Y CA -0.834 57.305 58.100 0.066 0.000 1.294 7 Y CB 0.577 39.017 38.460 -0.034 0.000 1.179 7 Y HN 0.365 nan 8.280 nan 0.000 0.520 8 H N 3.921 122.838 119.070 -0.255 0.000 2.586 8 H HA 0.315 4.870 4.556 -0.000 0.000 0.273 8 H C 1.267 176.299 175.328 -0.495 0.000 0.997 8 H CA 0.286 56.153 56.048 -0.301 0.000 1.177 8 H CB 0.106 29.801 29.762 -0.111 0.000 1.471 8 H HN 0.983 nan 8.280 nan 0.000 0.538 9 G N 1.027 109.220 108.800 -1.012 0.000 2.539 9 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.256 9 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.256 9 G C 0.100 174.950 174.900 -0.082 0.000 1.233 9 G CA -0.142 44.602 45.100 -0.593 0.000 0.936 9 G HN 0.359 nan 8.290 nan 0.000 0.571 10 K N 1.256 121.650 120.400 -0.009 0.000 3.100 10 K HA 0.294 4.614 4.320 -0.000 0.000 0.256 10 K C 1.188 177.806 176.600 0.031 0.000 1.146 10 K CA 0.261 56.576 56.287 0.047 0.000 1.233 10 K CB -0.668 31.859 32.500 0.045 0.000 1.226 10 K HN 0.550 nan 8.250 nan 0.000 0.442 11 I N -1.959 118.631 120.570 0.034 0.000 2.882 11 I HA 0.067 4.237 4.170 -0.000 0.000 0.286 11 I C 0.780 176.912 176.117 0.025 0.000 1.139 11 I CA -0.683 60.635 61.300 0.029 0.000 1.379 11 I CB 0.752 38.772 38.000 0.032 0.000 1.410 11 I HN -0.004 nan 8.210 nan 0.000 0.594 12 S N 3.772 119.480 115.700 0.015 0.000 2.624 12 S HA 0.219 4.689 4.470 -0.000 0.000 0.263 12 S C 1.108 175.712 174.600 0.006 0.000 1.287 12 S CA -0.414 57.792 58.200 0.010 0.000 0.990 12 S CB 1.288 64.491 63.200 0.006 0.000 0.950 12 S HN 0.907 nan 8.310 nan 0.000 0.561 13 R N 0.618 121.120 120.500 0.003 0.000 2.080 13 R HA -0.167 4.172 4.340 -0.000 0.000 0.236 13 R C 1.778 178.075 176.300 -0.004 0.000 1.137 13 R CA 2.117 58.216 56.100 -0.001 0.000 0.943 13 R CB -0.682 29.613 30.300 -0.008 0.000 0.846 13 R HN 0.804 nan 8.270 nan 0.000 0.431 14 E N -0.210 119.988 120.200 -0.003 0.000 2.058 14 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 14 E C 2.022 178.621 176.600 -0.002 0.000 0.997 14 E CA 2.215 58.615 56.400 -0.001 0.000 0.801 14 E CB -0.400 29.300 29.700 0.000 0.000 0.746 14 E HN 0.632 nan 8.360 nan 0.000 0.450 15 T N -2.273 112.278 114.554 -0.004 0.000 2.867 15 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 15 T C 2.111 176.793 174.700 -0.029 0.000 1.057 15 T CA 1.113 63.208 62.100 -0.009 0.000 1.136 15 T CB -0.688 68.178 68.868 -0.002 0.000 0.874 15 T HN 0.195 nan 8.240 nan 0.000 0.466 16 G N 1.288 110.065 108.800 -0.038 0.000 2.440 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 16 G C 1.516 176.396 174.900 -0.033 0.000 1.154 16 G CA 0.810 45.871 45.100 -0.065 0.000 0.767 16 G HN 0.635 nan 8.290 nan 0.000 0.552 17 E N 0.219 120.415 120.200 -0.005 0.000 2.051 17 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 17 E C 2.532 179.141 176.600 0.015 0.000 0.991 17 E CA 0.931 57.341 56.400 0.017 0.000 0.799 17 E CB -0.079 29.634 29.700 0.023 0.000 0.748 17 E HN 0.343 nan 8.360 nan 0.000 0.449 18 K N 0.504 120.906 120.400 0.004 0.000 2.097 18 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 18 K C 2.161 178.761 176.600 0.001 0.000 1.049 18 K CA 0.745 57.035 56.287 0.005 0.000 0.933 18 K CB -0.032 32.469 32.500 0.003 0.000 0.717 18 K HN 0.105 nan 8.250 nan 0.000 0.442 19 L N 0.700 121.914 121.223 -0.015 0.000 2.093 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 19 L C 2.183 179.050 176.870 -0.006 0.000 1.085 19 L CA 1.073 55.901 54.840 -0.020 0.000 0.755 19 L CB -0.289 41.727 42.059 -0.072 0.000 0.904 19 L HN 0.200 nan 8.230 nan 0.000 0.435 20 L N -0.958 120.266 121.223 0.003 0.000 2.068 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.204 20 L C 2.442 179.339 176.870 0.046 0.000 1.076 20 L CA 0.804 55.666 54.840 0.038 0.000 0.753 20 L CB -0.444 41.656 42.059 0.069 0.000 0.910 20 L HN 0.205 nan 8.230 nan 0.000 0.439 21 L N 0.244 121.492 121.223 0.041 0.000 2.187 21 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 21 L C 2.784 179.665 176.870 0.018 0.000 1.100 21 L CA 1.066 55.927 54.840 0.035 0.000 0.765 21 L CB -0.666 41.411 42.059 0.030 0.000 0.904 21 L HN 0.261 nan 8.230 nan 0.000 0.437 22 A N -0.242 122.585 122.820 0.012 0.000 2.067 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 22 A C 2.417 179.999 177.584 -0.003 0.000 1.158 22 A CA 1.883 53.922 52.037 0.003 0.000 0.661 22 A CB -0.761 18.241 19.000 0.003 0.000 0.801 22 A HN 0.529 nan 8.150 nan 0.000 0.452 23 T N -4.112 110.443 114.554 0.001 0.000 2.985 23 T HA 0.292 4.642 4.350 -0.000 0.000 0.266 23 T C 1.619 176.303 174.700 -0.026 0.000 1.076 23 T CA 1.253 63.343 62.100 -0.016 0.000 1.135 23 T CB -0.495 68.365 68.868 -0.014 0.000 0.890 23 T HN 1.652 nan 8.240 nan 0.000 0.480 24 G N 1.103 109.900 108.800 -0.006 0.000 2.166 24 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 24 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 24 G C -0.106 174.789 174.900 -0.008 0.000 0.986 24 G CA 0.465 45.559 45.100 -0.009 0.000 0.683 24 G HN 0.681 nan 8.290 nan 0.000 0.527 25 L N 1.061 122.286 121.223 0.004 0.000 2.325 25 L HA 0.379 4.718 4.340 -0.000 0.000 0.281 25 L C -0.625 176.324 176.870 0.131 0.000 1.004 25 L CA -1.059 53.782 54.840 0.001 0.000 0.823 25 L CB 1.117 43.076 42.059 -0.166 0.000 1.236 25 L HN -0.038 nan 8.230 nan 0.000 0.415 26 D N 3.016 123.513 120.400 0.161 0.000 2.458 26 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 26 D C 1.005 177.514 176.300 0.348 0.000 1.146 26 D CA 1.397 55.540 54.000 0.239 0.000 0.877 26 D CB 1.435 42.365 40.800 0.217 0.000 1.176 26 D HN 0.855 nan 8.370 nan 0.000 0.461 27 G N 1.505 110.501 108.800 0.327 0.000 2.201 27 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.212 27 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.212 27 G C 0.522 175.659 174.900 0.395 0.000 0.994 27 G CA 0.031 45.302 45.100 0.285 0.000 0.644 27 G HN 0.523 nan 8.290 nan 0.000 0.508 28 S N 0.584 116.558 115.700 0.457 0.000 2.549 28 S HA 0.582 5.052 4.470 -0.000 0.000 0.286 28 S C -0.223 174.596 174.600 0.364 0.000 1.314 28 S CA 0.731 59.164 58.200 0.388 0.000 1.062 28 S CB 0.326 63.668 63.200 0.237 0.000 0.865 28 S HN 1.247 nan 8.310 nan 0.000 0.498 29 Y N 0.830 121.200 120.300 0.117 0.000 2.609 29 Y HA 0.749 5.299 4.550 -0.000 0.000 0.336 29 Y C -1.338 174.603 175.900 0.068 0.000 1.129 29 Y CA -1.641 56.508 58.100 0.082 0.000 1.040 29 Y CB 0.650 39.144 38.460 0.057 0.000 1.310 29 Y HN 0.494 nan 8.280 nan 0.000 0.460 30 L N 0.845 122.138 121.223 0.116 0.000 2.630 30 L HA 0.873 5.213 4.340 -0.000 0.000 0.258 30 L C -2.216 174.752 176.870 0.163 0.000 1.072 30 L CA -1.265 53.601 54.840 0.044 0.000 0.885 30 L CB 1.765 43.735 42.059 -0.149 0.000 1.502 30 L HN 0.813 nan 8.230 nan 0.000 0.406 31 L N 1.078 122.424 121.223 0.205 0.000 2.362 31 L HA 0.889 5.229 4.340 -0.000 0.000 0.275 31 L C -0.547 176.539 176.870 0.360 0.000 0.998 31 L CA -0.096 54.900 54.840 0.260 0.000 0.820 31 L CB 1.432 43.630 42.059 0.233 0.000 1.270 31 L HN 0.956 nan 8.230 nan 0.000 0.415 32 R N 1.348 122.046 120.500 0.329 0.000 2.888 32 R HA 0.679 5.019 4.340 -0.000 0.000 0.264 32 R C -1.197 175.364 176.300 0.435 0.000 1.045 32 R CA -1.023 55.292 56.100 0.358 0.000 0.962 32 R CB 0.856 31.253 30.300 0.162 0.000 1.210 32 R HN 0.376 nan 8.270 nan 0.000 0.479 33 D N 1.001 121.652 120.400 0.418 0.000 2.423 33 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 33 D C -0.097 176.241 176.300 0.064 0.000 1.142 33 D CA 0.535 54.654 54.000 0.199 0.000 0.884 33 D CB 0.958 41.844 40.800 0.144 0.000 1.199 33 D HN 0.475 nan 8.370 nan 0.000 0.438 34 S N 0.643 116.314 115.700 -0.048 0.000 2.568 34 S HA -0.038 4.432 4.470 -0.000 0.000 0.282 34 S C 0.963 175.550 174.600 -0.022 0.000 1.338 34 S CA -0.119 58.062 58.200 -0.032 0.000 1.045 34 S CB 0.483 63.644 63.200 -0.065 0.000 0.873 34 S HN 0.372 nan 8.310 nan 0.000 0.516 35 E N 1.689 121.883 120.200 -0.011 0.000 2.340 35 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 35 E C 1.754 178.344 176.600 -0.017 0.000 0.996 35 E CA 0.785 57.179 56.400 -0.010 0.000 0.869 35 E CB 0.145 29.842 29.700 -0.006 0.000 0.835 35 E HN 0.787 nan 8.360 nan 0.000 0.493 36 S N -0.442 115.245 115.700 -0.022 0.000 2.497 36 S HA 0.088 4.558 4.470 -0.000 0.000 0.221 36 S C 0.679 175.264 174.600 -0.024 0.000 1.037 36 S CA -0.361 57.826 58.200 -0.022 0.000 0.920 36 S CB 0.546 63.732 63.200 -0.024 0.000 0.800 36 S HN -0.070 nan 8.310 nan 0.000 0.505 37 V N 3.483 123.378 119.914 -0.032 0.000 2.483 37 V HA 0.525 4.644 4.120 -0.000 0.000 0.297 37 V C -2.916 173.145 176.094 -0.056 0.000 1.027 37 V CA -2.177 60.102 62.300 -0.035 0.000 0.855 37 V CB 1.497 33.303 31.823 -0.029 0.000 0.995 37 V HN 0.142 nan 8.190 nan 0.000 0.424 38 P HA 0.327 nan 4.420 nan 0.000 0.276 38 P C 0.987 178.246 177.300 -0.068 0.000 1.230 38 P CA 0.845 63.914 63.100 -0.051 0.000 0.776 38 P CB 1.043 32.728 31.700 -0.025 0.000 0.888 39 G N 0.925 109.664 108.800 -0.103 0.000 2.162 39 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 39 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 39 G C -0.043 174.741 174.900 -0.194 0.000 0.976 39 G CA 0.057 45.100 45.100 -0.095 0.000 0.655 39 G HN 0.537 nan 8.290 nan 0.000 0.533 40 V N -0.051 119.680 119.914 -0.306 0.000 2.667 40 V HA 0.765 4.884 4.120 -0.000 0.000 0.308 40 V C -0.147 175.622 176.094 -0.541 0.000 1.048 40 V CA -1.092 61.063 62.300 -0.243 0.000 0.928 40 V CB 1.616 33.399 31.823 -0.066 0.000 1.004 40 V HN 0.228 nan 8.190 nan 0.000 0.444 41 Y N 0.657 121.045 120.300 0.146 0.000 2.509 41 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 41 Y C 0.038 175.996 175.900 0.096 0.000 1.038 41 Y CA -0.670 57.495 58.100 0.107 0.000 1.089 41 Y CB 1.827 40.305 38.460 0.029 0.000 1.241 41 Y HN 0.515 nan 8.280 nan 0.000 0.468 42 C N 3.584 123.022 119.300 0.229 0.000 2.301 42 C HA 0.455 4.915 4.460 -0.000 0.000 0.323 42 C C -0.502 174.590 174.990 0.170 0.000 1.265 42 C CA -0.890 58.224 59.018 0.159 0.000 1.503 42 C CB 0.081 27.884 27.740 0.104 0.000 2.195 42 C HN 0.633 nan 8.230 nan 0.000 0.477 43 L N 4.633 125.954 121.223 0.164 0.000 2.283 43 L HA 0.517 4.856 4.340 -0.000 0.000 0.287 43 L C -0.415 176.578 176.870 0.205 0.000 1.073 43 L CA 0.285 55.219 54.840 0.157 0.000 0.822 43 L CB -0.128 41.971 42.059 0.066 0.000 1.186 43 L HN 0.779 nan 8.230 nan 0.000 0.436 44 C N 5.161 124.577 119.300 0.193 0.000 2.298 44 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 44 C C -0.182 174.949 174.990 0.234 0.000 1.284 44 C CA -0.960 58.170 59.018 0.186 0.000 1.577 44 C CB 0.694 28.505 27.740 0.119 0.000 2.249 44 C HN 0.623 nan 8.230 nan 0.000 0.497 45 V N 4.414 124.487 119.914 0.265 0.000 2.588 45 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 45 V C -0.331 175.950 176.094 0.311 0.000 1.042 45 V CA -0.623 61.843 62.300 0.276 0.000 0.877 45 V CB 1.552 33.509 31.823 0.224 0.000 0.996 45 V HN 0.688 nan 8.190 nan 0.000 0.425 46 L N 5.207 126.602 121.223 0.287 0.000 2.319 46 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 46 L C -1.002 176.084 176.870 0.360 0.000 1.099 46 L CA 0.292 55.311 54.840 0.298 0.000 0.828 46 L CB 0.307 42.498 42.059 0.219 0.000 1.150 46 L HN 0.738 nan 8.230 nan 0.000 0.442 47 Y N 4.170 124.620 120.300 0.250 0.000 2.399 47 Y HA 0.283 4.833 4.550 -0.000 0.000 0.327 47 Y C -0.144 175.918 175.900 0.269 0.000 1.111 47 Y CA -0.804 57.379 58.100 0.138 0.000 1.047 47 Y CB 0.754 39.133 38.460 -0.135 0.000 1.259 47 Y HN 0.808 nan 8.280 nan 0.000 0.434 48 H N 4.362 123.202 119.070 -0.384 0.000 2.527 48 H HA -0.228 4.327 4.556 -0.000 0.000 0.321 48 H C 1.321 176.544 175.328 -0.174 0.000 1.092 48 H CA 0.870 56.726 56.048 -0.319 0.000 1.118 48 H CB -0.924 28.598 29.762 -0.400 0.000 1.536 48 H HN 1.269 nan 8.280 nan 0.000 0.407 49 G N -1.015 107.786 108.800 0.001 0.000 2.189 49 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.267 49 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.267 49 G C -0.027 174.865 174.900 -0.014 0.000 0.975 49 G CA 0.854 45.913 45.100 -0.068 0.000 0.644 49 G HN 0.663 nan 8.290 nan 0.000 0.537 50 Y N -1.218 119.187 120.300 0.175 0.000 2.528 50 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 50 Y C 0.306 176.292 175.900 0.144 0.000 1.093 50 Y CA -1.575 56.578 58.100 0.088 0.000 1.134 50 Y CB 1.446 39.871 38.460 -0.057 0.000 1.253 50 Y HN -0.025 nan 8.280 nan 0.000 0.478 51 I N 2.406 123.104 120.570 0.213 0.000 2.337 51 I HA 0.143 4.312 4.170 -0.000 0.000 0.285 51 I C -1.065 175.084 176.117 0.054 0.000 1.041 51 I CA -0.477 60.925 61.300 0.170 0.000 1.199 51 I CB -0.379 37.682 38.000 0.103 0.000 1.370 51 I HN 0.322 nan 8.210 nan 0.000 0.470 52 Y N 4.345 124.692 120.300 0.080 0.000 2.436 52 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 52 Y C 0.855 176.683 175.900 -0.120 0.000 1.049 52 Y CA 0.163 58.227 58.100 -0.060 0.000 1.294 52 Y CB 0.641 39.096 38.460 -0.009 0.000 1.179 52 Y HN 0.414 nan 8.280 nan 0.000 0.520 53 T N 4.523 118.944 114.554 -0.222 0.000 2.809 53 T HA 0.399 4.748 4.350 -0.000 0.000 0.284 53 T C -1.300 173.205 174.700 -0.324 0.000 0.992 53 T CA -0.732 61.282 62.100 -0.143 0.000 0.957 53 T CB 0.175 68.987 68.868 -0.094 0.000 0.942 53 T HN 0.241 nan 8.240 nan 0.000 0.439 54 Y N 2.000 122.288 120.300 -0.020 0.000 2.328 54 Y HA 0.433 4.983 4.550 -0.000 0.000 0.337 54 Y C 0.999 176.892 175.900 -0.012 0.000 0.966 54 Y CA -1.146 56.925 58.100 -0.048 0.000 1.136 54 Y CB 0.992 39.369 38.460 -0.138 0.000 1.170 54 Y HN 0.310 nan 8.280 nan 0.000 0.470 55 R N 2.381 122.943 120.500 0.104 0.000 2.442 55 R HA 0.397 4.736 4.340 -0.000 0.000 0.291 55 R C -1.055 175.333 176.300 0.148 0.000 1.069 55 R CA -0.373 55.790 56.100 0.105 0.000 1.022 55 R CB 0.686 31.020 30.300 0.058 0.000 0.976 55 R HN 0.364 nan 8.270 nan 0.000 0.443 56 V N 2.826 122.859 119.914 0.200 0.000 2.409 56 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 56 V C -0.314 176.026 176.094 0.410 0.000 1.020 56 V CA -0.482 61.988 62.300 0.283 0.000 0.848 56 V CB 1.778 33.757 31.823 0.259 0.000 0.990 56 V HN 0.796 nan 8.190 nan 0.000 0.430 57 S N 3.564 119.488 115.700 0.373 0.000 2.600 57 S HA 0.576 5.045 4.470 -0.000 0.000 0.300 57 S C -0.746 173.932 174.600 0.131 0.000 1.087 57 S CA -0.721 57.640 58.200 0.268 0.000 0.965 57 S CB 2.126 65.399 63.200 0.121 0.000 1.089 57 S HN 0.755 nan 8.310 nan 0.000 0.496 58 Q N 1.490 121.130 119.800 -0.267 0.000 2.243 58 Q HA 0.473 4.813 4.340 -0.000 0.000 0.252 58 Q C 0.008 175.826 176.000 -0.303 0.000 0.909 58 Q CA -0.485 54.881 55.803 -0.728 0.000 0.922 58 Q CB 0.966 28.994 28.738 -1.184 0.000 1.215 58 Q HN 0.843 nan 8.270 nan 0.000 0.427 59 T N -1.189 113.226 114.554 -0.232 0.000 2.849 59 T HA 0.115 4.465 4.350 -0.000 0.000 0.276 59 T C 1.080 175.692 174.700 -0.148 0.000 0.971 59 T CA -0.236 61.792 62.100 -0.120 0.000 0.949 59 T CB 0.867 69.691 68.868 -0.074 0.000 1.093 59 T HN 0.786 nan 8.240 nan 0.000 0.545 60 E N -0.168 119.967 120.200 -0.109 0.000 2.331 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 60 E C 1.379 177.920 176.600 -0.099 0.000 1.008 60 E CA 1.508 57.850 56.400 -0.096 0.000 0.843 60 E CB -0.674 28.980 29.700 -0.076 0.000 0.761 60 E HN 0.816 nan 8.360 nan 0.000 0.507 61 T N -3.818 110.666 114.554 -0.117 0.000 3.086 61 T HA 0.421 4.770 4.350 -0.000 0.000 0.250 61 T C 1.431 176.076 174.700 -0.092 0.000 1.074 61 T CA 0.285 62.327 62.100 -0.097 0.000 0.988 61 T CB 0.587 69.394 68.868 -0.103 0.000 0.988 61 T HN 0.382 nan 8.240 nan 0.000 0.530 62 G N 1.699 110.415 108.800 -0.141 0.000 2.199 62 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 62 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 62 G C 0.395 175.168 174.900 -0.212 0.000 0.982 62 G CA 0.316 45.311 45.100 -0.175 0.000 0.632 62 G HN 1.292 nan 8.290 nan 0.000 0.529 63 S N -0.866 114.761 115.700 -0.122 0.000 2.608 63 S HA 0.645 5.115 4.470 -0.000 0.000 0.261 63 S C -0.177 174.373 174.600 -0.085 0.000 1.314 63 S CA 0.097 58.318 58.200 0.035 0.000 0.992 63 S CB 1.038 64.303 63.200 0.108 0.000 0.935 63 S HN 0.636 nan 8.310 nan 0.000 0.564 64 W N 0.091 121.532 121.300 0.235 0.000 2.844 64 W HA 0.662 5.322 4.660 -0.000 0.000 0.340 64 W C -0.233 176.458 176.519 0.287 0.000 1.093 64 W CA -0.372 57.113 57.345 0.233 0.000 1.212 64 W CB 1.996 31.561 29.460 0.174 0.000 1.422 64 W HN 1.022 nan 8.180 nan 0.000 0.515 65 S N 0.603 116.559 115.700 0.427 0.000 2.570 65 S HA 0.899 5.369 4.470 -0.000 0.000 0.270 65 S C -0.989 173.736 174.600 0.207 0.000 1.149 65 S CA -1.122 57.224 58.200 0.243 0.000 0.837 65 S CB 1.500 64.574 63.200 -0.210 0.000 1.124 65 S HN 0.839 nan 8.310 nan 0.000 0.465 66 A N 0.666 123.589 122.820 0.171 0.000 2.304 66 A HA 0.651 4.970 4.320 -0.000 0.000 0.301 66 A C 0.205 177.834 177.584 0.074 0.000 1.132 66 A CA -0.625 51.479 52.037 0.111 0.000 0.819 66 A CB 0.234 19.237 19.000 0.005 0.000 1.094 66 A HN 0.948 nan 8.150 nan 0.000 0.492 67 E N 0.739 120.993 120.200 0.089 0.000 2.652 67 E HA 0.116 4.466 4.350 -0.000 0.000 0.255 67 E C -0.600 176.041 176.600 0.069 0.000 0.952 67 E CA 0.703 57.143 56.400 0.066 0.000 0.947 67 E CB 0.260 29.996 29.700 0.061 0.000 0.912 67 E HN 0.547 nan 8.360 nan 0.000 0.489 68 T N 2.913 117.488 114.554 0.035 0.000 2.863 68 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 68 T C -0.592 174.127 174.700 0.031 0.000 1.009 68 T CA -0.471 61.649 62.100 0.034 0.000 0.989 68 T CB 1.671 70.533 68.868 -0.009 0.000 1.004 68 T HN 0.607 nan 8.240 nan 0.000 0.455 69 A N 3.687 126.532 122.820 0.041 0.000 2.462 69 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 69 A C -2.293 175.307 177.584 0.027 0.000 1.076 69 A CA -1.069 50.989 52.037 0.035 0.000 0.773 69 A CB -0.634 18.391 19.000 0.042 0.000 1.010 69 A HN 0.522 nan 8.150 nan 0.000 0.493 70 P HA 0.241 nan 4.420 nan 0.000 0.262 70 P C 1.063 178.379 177.300 0.026 0.000 1.182 70 P CA 1.870 64.984 63.100 0.022 0.000 0.761 70 P CB 0.564 32.274 31.700 0.018 0.000 0.795 71 G N 1.046 109.863 108.800 0.029 0.000 2.217 71 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.246 71 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.246 71 G C 0.064 174.992 174.900 0.047 0.000 0.990 71 G CA -0.095 45.026 45.100 0.035 0.000 0.627 71 G HN 0.546 nan 8.290 nan 0.000 0.522 72 V N 1.039 120.981 119.914 0.047 0.000 2.539 72 V HA 0.538 4.658 4.120 -0.000 0.000 0.292 72 V C 0.695 176.833 176.094 0.073 0.000 1.045 72 V CA -0.703 61.636 62.300 0.065 0.000 0.945 72 V CB 1.568 33.425 31.823 0.057 0.000 0.993 72 V HN 0.471 nan 8.190 nan 0.000 0.464 73 H N 4.061 123.141 119.070 0.016 0.000 3.091 73 H HA 0.167 4.722 4.556 -0.000 0.000 0.289 73 H C 0.260 175.587 175.328 -0.000 0.000 0.995 73 H CA 0.352 56.408 56.048 0.014 0.000 1.461 73 H CB 0.200 29.967 29.762 0.007 0.000 1.510 73 H HN 0.631 nan 8.280 nan 0.000 0.546 74 K N 4.932 125.046 120.400 -0.477 0.000 2.298 74 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 74 K C -0.493 175.763 176.600 -0.574 0.000 1.032 74 K CA -0.516 55.518 56.287 -0.422 0.000 0.958 74 K CB 0.527 32.820 32.500 -0.344 0.000 0.978 74 K HN 0.695 nan 8.250 nan 0.000 0.472 75 R N 3.399 123.650 120.500 -0.414 0.000 2.387 75 R HA 0.257 4.597 4.340 -0.000 0.000 0.314 75 R C -1.216 174.739 176.300 -0.575 0.000 0.958 75 R CA -0.661 55.199 56.100 -0.402 0.000 0.846 75 R CB 1.033 31.165 30.300 -0.279 0.000 1.147 75 R HN 0.514 nan 8.270 nan 0.000 0.447 76 Y N 2.315 122.376 120.300 -0.398 0.000 2.377 76 Y HA 0.421 4.971 4.550 -0.000 0.000 0.339 76 Y C -0.312 175.318 175.900 -0.450 0.000 1.011 76 Y CA -0.639 57.325 58.100 -0.226 0.000 1.093 76 Y CB 1.264 39.661 38.460 -0.105 0.000 1.201 76 Y HN 0.385 nan 8.280 nan 0.000 0.455 77 F N 0.093 120.193 119.950 0.249 0.000 2.508 77 F HA 0.561 5.088 4.527 -0.000 0.000 0.325 77 F C 1.217 177.156 175.800 0.233 0.000 1.090 77 F CA -0.929 57.182 58.000 0.186 0.000 0.945 77 F CB 1.555 40.640 39.000 0.141 0.000 1.156 77 F HN 0.623 nan 8.300 nan 0.000 0.463 78 R N 1.652 122.342 120.500 0.318 0.000 2.096 78 R HA 0.237 4.577 4.340 -0.000 0.000 0.235 78 R C 0.786 177.301 176.300 0.359 0.000 1.127 78 R CA 1.921 58.176 56.100 0.258 0.000 0.968 78 R CB -1.232 29.163 30.300 0.159 0.000 0.861 78 R HN 0.651 nan 8.270 nan 0.000 0.440 79 K N -0.434 120.151 120.400 0.309 0.000 2.435 79 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 79 K C 0.557 177.114 176.600 -0.071 0.000 0.954 79 K CA -0.033 56.362 56.287 0.179 0.000 0.820 79 K CB 1.084 33.624 32.500 0.068 0.000 1.292 79 K HN 0.238 nan 8.250 nan 0.000 0.436 80 I N 1.138 121.369 120.570 -0.565 0.000 2.454 80 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 80 I C 2.691 178.581 176.117 -0.378 0.000 1.156 80 I CA 2.489 63.379 61.300 -0.682 0.000 1.433 80 I CB 0.055 37.315 38.000 -1.235 0.000 1.082 80 I HN 0.857 nan 8.210 nan 0.000 0.432 81 K N 0.557 120.794 120.400 -0.272 0.000 2.147 81 K HA -0.167 4.152 4.320 -0.000 0.000 0.205 81 K C 1.584 178.089 176.600 -0.158 0.000 1.049 81 K CA 1.815 57.998 56.287 -0.174 0.000 0.936 81 K CB -1.130 31.300 32.500 -0.115 0.000 0.722 81 K HN 0.538 nan 8.250 nan 0.000 0.446 82 N N 0.223 118.844 118.700 -0.132 0.000 2.300 82 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 82 N C 1.802 177.045 175.510 -0.445 0.000 1.016 82 N CA 1.164 54.141 53.050 -0.121 0.000 0.876 82 N CB -0.143 38.401 38.487 0.095 0.000 0.979 82 N HN 0.448 nan 8.380 nan 0.000 0.432 83 L N 0.957 121.781 121.223 -0.665 0.000 2.017 83 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 83 L C 2.010 178.573 176.870 -0.512 0.000 1.073 83 L CA 1.117 55.280 54.840 -1.129 0.000 0.745 83 L CB -0.172 41.536 42.059 -0.584 0.000 0.894 83 L HN -0.009 nan 8.230 nan 0.000 0.432 84 I N -0.811 119.583 120.570 -0.292 0.000 2.315 84 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 84 I C 2.417 178.427 176.117 -0.179 0.000 1.117 84 I CA 1.260 62.465 61.300 -0.159 0.000 1.404 84 I CB -0.157 37.792 38.000 -0.086 0.000 1.071 84 I HN 0.217 nan 8.210 nan 0.000 0.419 85 S N 0.657 116.237 115.700 -0.201 0.000 2.406 85 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 85 S C 2.277 176.743 174.600 -0.222 0.000 1.020 85 S CA 1.022 59.124 58.200 -0.163 0.000 0.965 85 S CB -0.310 62.822 63.200 -0.113 0.000 0.798 85 S HN 0.523 nan 8.310 nan 0.000 0.488 86 A N 1.100 123.706 122.820 -0.358 0.000 1.908 86 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 86 A C 1.640 178.905 177.584 -0.532 0.000 1.181 86 A CA 1.366 53.125 52.037 -0.463 0.000 0.627 86 A CB -0.862 17.704 19.000 -0.723 0.000 0.818 86 A HN 0.537 nan 8.150 nan 0.000 0.445 87 F N -0.210 119.573 119.950 -0.279 0.000 2.811 87 F HA 0.050 4.577 4.527 -0.000 0.000 0.301 87 F C 2.248 177.869 175.800 -0.299 0.000 1.151 87 F CA 0.434 58.261 58.000 -0.289 0.000 1.412 87 F CB 0.072 38.855 39.000 -0.363 0.000 1.113 87 F HN 0.300 nan 8.300 nan 0.000 0.579 88 Q N 0.161 119.866 119.800 -0.158 0.000 2.432 88 Q HA 0.004 4.344 4.340 -0.000 0.000 0.205 88 Q C 0.438 176.360 176.000 -0.130 0.000 0.945 88 Q CA 0.492 56.194 55.803 -0.168 0.000 0.924 88 Q CB 0.220 28.872 28.738 -0.142 0.000 1.016 88 Q HN 0.335 nan 8.270 nan 0.000 0.503 89 K N 1.295 121.619 120.400 -0.127 0.000 2.126 89 K HA 0.266 4.586 4.320 -0.000 0.000 0.257 89 K C -2.487 174.064 176.600 -0.082 0.000 1.007 89 K CA -1.889 54.337 56.287 -0.101 0.000 0.928 89 K CB 0.263 32.699 32.500 -0.107 0.000 1.013 89 K HN -0.174 nan 8.250 nan 0.000 0.473 90 P HA 0.001 nan 4.420 nan 0.000 0.274 90 P C -0.834 176.440 177.300 -0.044 0.000 1.231 90 P CA 0.123 63.193 63.100 -0.050 0.000 0.790 90 P CB 0.323 32.000 31.700 -0.037 0.000 0.951 91 D N 1.081 121.458 120.400 -0.038 0.000 2.697 91 D HA -0.156 4.484 4.640 -0.000 0.000 0.238 91 D C 0.011 176.300 176.300 -0.018 0.000 1.152 91 D CA 0.786 54.769 54.000 -0.028 0.000 0.666 91 D CB -0.915 39.871 40.800 -0.024 0.000 1.037 91 D HN 0.253 nan 8.370 nan 0.000 0.423 92 Q N -0.215 119.585 119.800 -0.000 0.000 2.194 92 Q HA 0.393 4.733 4.340 -0.000 0.000 0.214 92 Q C 1.716 177.797 176.000 0.134 0.000 0.838 92 Q CA 0.627 56.447 55.803 0.028 0.000 0.972 92 Q CB 0.855 29.574 28.738 -0.033 0.000 1.131 92 Q HN 0.635 nan 8.270 nan 0.000 0.498 93 G N 1.693 110.532 108.800 0.066 0.000 2.159 93 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 93 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 93 G C 0.274 175.167 174.900 -0.010 0.000 0.986 93 G CA 0.416 45.550 45.100 0.056 0.000 0.651 93 G HN 0.413 nan 8.290 nan 0.000 0.523 94 I N -3.231 117.283 120.570 -0.093 0.000 3.100 94 I HA 0.800 4.970 4.170 -0.000 0.000 0.312 94 I C 1.529 177.521 176.117 -0.209 0.000 1.063 94 I CA -1.028 60.128 61.300 -0.240 0.000 1.031 94 I CB 1.442 39.051 38.000 -0.651 0.000 1.243 94 I HN -0.037 nan 8.210 nan 0.000 0.483 95 V N 1.906 121.677 119.914 -0.239 0.000 2.515 95 V HA 0.141 4.261 4.120 -0.000 0.000 0.250 95 V C 0.657 176.373 176.094 -0.631 0.000 1.058 95 V CA 1.700 63.650 62.300 -0.583 0.000 1.064 95 V CB -0.009 31.206 31.823 -1.013 0.000 0.675 95 V HN 0.621 nan 8.190 nan 0.000 0.461 96 I N -1.233 119.114 120.570 -0.372 0.000 2.842 96 I HA 0.434 4.604 4.170 -0.000 0.000 0.297 96 I C -2.814 173.213 176.117 -0.150 0.000 1.380 96 I CA -2.146 59.022 61.300 -0.220 0.000 1.018 96 I CB 2.365 40.318 38.000 -0.078 0.000 1.311 96 I HN -0.037 nan 8.210 nan 0.000 0.439 97 P HA 0.182 nan 4.420 nan 0.000 0.269 97 P C -0.933 176.249 177.300 -0.196 0.000 1.215 97 P CA -0.099 62.916 63.100 -0.141 0.000 0.780 97 P CB 0.407 32.038 31.700 -0.115 0.000 0.898 98 L N 3.115 124.146 121.223 -0.321 0.000 2.530 98 L HA 0.033 4.373 4.340 -0.000 0.000 0.273 98 L C 1.286 177.923 176.870 -0.387 0.000 1.141 98 L CA 0.735 55.206 54.840 -0.616 0.000 0.905 98 L CB -0.334 41.013 42.059 -1.187 0.000 1.202 98 L HN 0.518 nan 8.230 nan 0.000 0.473 99 Q N 2.186 121.876 119.800 -0.185 0.000 2.384 99 Q HA 0.161 4.501 4.340 -0.000 0.000 0.264 99 Q C -0.785 174.947 176.000 -0.446 0.000 0.825 99 Q CA 0.173 55.714 55.803 -0.437 0.000 0.984 99 Q CB 0.954 29.140 28.738 -0.921 0.000 1.183 99 Q HN 0.569 nan 8.270 nan 0.000 0.537 100 Y N 2.054 122.559 120.300 0.342 0.000 2.646 100 Y HA 0.366 4.916 4.550 -0.000 0.000 0.334 100 Y C -2.402 173.454 175.900 -0.074 0.000 1.004 100 Y CA -2.758 55.423 58.100 0.135 0.000 1.301 100 Y CB 1.106 39.624 38.460 0.096 0.000 1.093 100 Y HN -0.049 nan 8.280 nan 0.000 0.530 101 P HA 0.073 nan 4.420 nan 0.000 0.276 101 P C -0.329 176.818 177.300 -0.255 0.000 1.253 101 P CA 0.019 62.737 63.100 -0.637 0.000 0.766 101 P CB 1.677 33.138 31.700 -0.399 0.000 0.845 102 V N 5.133 124.905 119.914 -0.237 0.000 2.348 102 V HA 0.173 4.293 4.120 -0.000 0.000 0.270 102 V C 0.795 176.955 176.094 0.110 0.000 1.037 102 V CA -0.157 62.123 62.300 -0.033 0.000 0.872 102 V CB 0.437 32.248 31.823 -0.018 0.000 1.002 102 V HN 0.495 nan 8.190 nan 0.000 0.464 103 E N 3.895 124.137 120.200 0.071 0.000 2.232 103 E HA 0.444 4.793 4.350 -0.000 0.000 0.265 103 E C -0.386 176.136 176.600 -0.129 0.000 1.001 103 E CA -0.927 55.469 56.400 -0.007 0.000 0.870 103 E CB 1.857 31.519 29.700 -0.064 0.000 1.175 103 E HN 0.667 nan 8.360 nan 0.000 0.407 104 K N 0.000 120.094 120.400 -0.509 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.009 56.287 -0.463 0.000 0.838 104 K CB 0.000 32.133 32.500 -0.611 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543