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 2d8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMLS ARTMKEVVYW SPKKVADWLL ENAMPEYCEP LEHFTGQDLI DATA SEQUENCE NLTQEDFKKP PLYRVSSDNG QRLLDMIETL KMEHHMEAHK NSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N -0.310 115.386 115.700 -0.006 0.000 3.148 2 S HA 0.206 4.674 4.470 -0.004 0.000 0.246 2 S C 0.799 175.396 174.600 -0.005 0.000 1.041 2 S CA 0.416 58.614 58.200 -0.005 0.000 0.813 2 S CB 0.649 63.847 63.200 -0.004 0.000 0.813 2 S HN -0.102 8.203 8.310 -0.007 0.000 0.546 3 S N 2.189 117.885 115.700 -0.007 0.000 3.170 3 S HA 0.176 4.642 4.470 -0.006 0.000 0.257 3 S C 0.668 175.262 174.600 -0.009 0.000 1.284 3 S CA -0.822 57.374 58.200 -0.007 0.000 0.973 3 S CB -0.345 62.851 63.200 -0.008 0.000 1.330 3 S HN 0.023 8.329 8.310 -0.007 0.000 0.493 4 G N 3.468 112.263 108.800 -0.008 0.000 2.547 4 G HA2 0.016 3.970 3.960 -0.010 0.000 0.214 4 G HA3 0.016 3.971 3.960 -0.008 0.000 0.214 4 G C -0.504 174.390 174.900 -0.010 0.000 1.254 4 G CA 0.250 45.345 45.100 -0.009 0.000 0.817 4 G HN -0.252 8.034 8.290 -0.007 0.000 0.551 5 S N 1.427 117.122 115.700 -0.008 0.000 2.669 5 S HA 0.046 4.510 4.470 -0.010 0.000 0.315 5 S C -0.538 174.057 174.600 -0.008 0.000 1.106 5 S CA -0.590 57.605 58.200 -0.009 0.000 1.107 5 S CB -0.208 62.988 63.200 -0.007 0.000 0.990 5 S HN -0.065 8.241 8.310 -0.007 0.000 0.471 6 S N 5.898 121.592 115.700 -0.009 0.000 2.554 6 S HA -0.108 4.358 4.470 -0.007 0.000 0.290 6 S C 1.371 175.967 174.600 -0.006 0.000 1.309 6 S CA 0.506 58.701 58.200 -0.008 0.000 1.047 6 S CB 0.590 63.784 63.200 -0.010 0.000 0.828 6 S HN 0.186 8.489 8.310 -0.011 0.000 0.509 7 G N 3.109 111.906 108.800 -0.005 0.000 2.425 7 G HA2 -0.097 3.862 3.960 -0.003 0.000 0.213 7 G HA3 -0.097 3.862 3.960 -0.003 0.000 0.213 7 G C -0.485 174.414 174.900 -0.002 0.000 1.201 7 G CA 0.402 45.500 45.100 -0.003 0.000 0.799 7 G HN 0.291 8.578 8.290 -0.005 0.000 0.534 8 M N -0.006 119.592 119.600 -0.002 0.000 2.268 8 M HA 0.218 4.698 4.480 0.001 0.000 0.344 8 M C -1.297 175.003 176.300 -0.001 0.000 1.106 8 M CA -0.301 54.998 55.300 -0.001 0.000 1.010 8 M CB 1.297 33.897 32.600 -0.001 0.000 1.649 8 M HN -0.605 7.683 8.290 -0.004 0.000 0.443 9 L N 4.667 125.891 121.223 0.003 0.000 2.454 9 L HA 0.413 4.823 4.340 0.002 -0.069 0.258 9 L C -1.045 175.835 176.870 0.016 0.000 1.025 9 L CA 0.149 54.992 54.840 0.005 0.000 0.901 9 L CB 0.096 42.154 42.059 -0.001 0.000 1.210 9 L HN 0.348 8.581 8.230 0.005 0.000 0.457 10 S N 3.042 118.757 115.700 0.024 0.000 2.627 10 S HA 0.158 4.661 4.470 0.054 0.000 0.268 10 S C -1.682 172.949 174.600 0.051 0.000 1.130 10 S CA -0.531 57.695 58.200 0.042 0.000 0.819 10 S CB 1.706 64.927 63.200 0.035 0.000 1.100 10 S HN 0.016 8.332 8.310 0.018 0.004 0.465 11 A N 0.679 123.547 122.820 0.081 0.000 2.393 11 A HA 0.426 4.767 4.320 0.035 0.000 0.306 11 A C 0.305 177.946 177.584 0.095 0.000 1.050 11 A CA -0.350 51.741 52.037 0.090 0.000 0.724 11 A CB 1.722 20.834 19.000 0.186 0.000 1.248 11 A HN 0.212 8.415 8.150 0.089 0.000 0.424 12 R N 3.178 123.720 120.500 0.070 0.000 2.096 12 R HA -0.181 4.198 4.340 0.065 0.000 0.229 12 R C -0.546 175.830 176.300 0.126 0.000 1.134 12 R CA 1.350 57.498 56.100 0.081 0.000 0.917 12 R CB 0.122 30.459 30.300 0.062 0.000 0.832 12 R HN 0.390 8.676 8.270 0.028 0.000 0.430 13 T N -3.417 111.254 114.554 0.195 0.000 2.932 13 T HA 0.168 4.621 4.350 0.172 0.000 0.318 13 T C -1.459 173.449 174.700 0.346 0.000 1.265 13 T CA -1.387 60.844 62.100 0.219 0.000 1.036 13 T CB 1.247 70.220 68.868 0.175 0.000 1.209 13 T HN -0.251 8.121 8.240 0.220 0.000 0.484 14 M N 3.065 122.801 119.600 0.225 0.000 2.625 14 M HA 0.297 4.864 4.480 0.144 0.000 0.396 14 M C -0.433 175.849 176.300 -0.030 0.000 1.174 14 M CA -0.187 55.183 55.300 0.117 0.000 0.898 14 M CB 0.136 32.810 32.600 0.123 0.000 1.450 14 M HN 0.316 8.701 8.290 0.158 0.000 0.522 15 K N -0.056 120.364 120.400 0.034 0.000 2.211 15 K HA -0.299 4.009 4.320 -0.019 0.000 0.203 15 K C 1.358 177.986 176.600 0.046 0.000 1.050 15 K CA 2.831 59.127 56.287 0.015 0.000 0.945 15 K CB -0.105 32.420 32.500 0.041 0.000 0.732 15 K HN -0.311 7.994 8.250 0.092 0.000 0.451 16 E N -4.681 115.539 120.200 0.034 0.000 2.207 16 E HA -0.042 4.545 4.350 0.394 0.000 0.197 16 E C 0.043 176.444 176.600 -0.332 0.000 0.914 16 E CA 0.118 56.567 56.400 0.082 0.000 0.914 16 E CB 0.272 30.122 29.700 0.251 0.000 0.893 16 E HN -0.457 7.885 8.360 0.019 0.029 0.479 17 V N -1.713 117.742 119.914 -0.764 0.000 3.301 17 V HA -0.303 1.795 4.120 -3.370 0.000 0.170 17 V C -1.306 174.175 176.094 -1.020 0.000 0.500 17 V CA 0.949 62.247 62.300 -1.671 0.000 1.096 17 V CB -0.527 30.415 31.823 -1.468 0.000 1.244 17 V HN 0.269 8.126 8.190 -0.556 0.000 1.071 18 V N -6.655 112.850 119.914 -0.682 0.000 3.219 18 V HA 0.187 4.133 4.120 -0.504 -0.129 0.240 18 V C 0.112 175.937 176.094 -0.447 0.000 1.222 18 V CA 1.367 63.305 62.300 -0.603 0.000 1.181 18 V CB 0.004 31.349 31.823 -0.797 0.000 0.941 18 V HN -0.495 7.304 8.190 -0.556 0.057 0.471 19 Y N -3.646 116.625 120.300 -0.048 0.000 2.490 19 Y HA -0.011 4.561 4.550 0.038 0.000 0.281 19 Y C -0.141 175.879 175.900 0.200 0.000 1.174 19 Y CA 0.046 58.184 58.100 0.065 0.000 1.295 19 Y CB -1.426 37.078 38.460 0.074 0.000 1.062 19 Y HN -0.496 7.629 8.280 -0.259 0.000 0.522 20 W N -0.948 120.396 121.300 0.074 0.000 2.055 20 W HA -0.124 4.579 4.660 0.072 0.000 0.356 20 W C 0.228 176.778 176.519 0.051 0.000 1.331 20 W CA -0.075 57.301 57.345 0.051 0.000 1.364 20 W CB 0.482 29.942 29.460 -0.000 0.000 1.274 20 W HN -0.512 7.684 8.180 0.172 0.087 0.645 21 S N -1.266 114.580 115.700 0.243 0.000 2.722 21 S HA 0.345 4.902 4.470 0.144 0.000 0.292 21 S C -0.819 173.871 174.600 0.150 0.000 1.135 21 S CA -2.396 55.891 58.200 0.144 0.000 1.003 21 S CB 0.871 64.115 63.200 0.073 0.000 1.067 21 S HN -0.263 8.147 8.310 0.166 0.000 0.546 22 P HA 0.190 4.964 4.420 0.190 -0.240 0.230 22 P C -0.238 177.150 177.300 0.146 0.000 1.158 22 P CA 1.319 64.513 63.100 0.157 0.000 0.769 22 P CB 0.285 32.071 31.700 0.142 0.000 0.807 23 K N -4.799 115.660 120.400 0.098 0.000 2.334 23 K HA 0.000 4.374 4.320 0.091 0.000 0.195 23 K C 1.920 178.545 176.600 0.043 0.000 1.045 23 K CA 0.855 57.185 56.287 0.071 0.000 1.004 23 K CB -0.367 32.160 32.500 0.044 0.000 0.837 23 K HN 0.007 8.249 8.250 0.083 0.058 0.510 24 K N 1.264 121.671 120.400 0.011 0.000 2.021 24 K HA -0.120 4.135 4.320 -0.109 0.000 0.205 24 K C 1.736 178.347 176.600 0.018 0.000 1.047 24 K CA 1.941 58.170 56.287 -0.096 0.000 0.943 24 K CB -0.946 31.361 32.500 -0.322 0.000 0.725 24 K HN -0.847 7.314 8.250 0.034 0.110 0.439 25 V N -0.558 119.460 119.914 0.174 0.000 2.357 25 V HA -0.586 3.821 4.120 0.479 0.000 0.257 25 V C 1.619 177.918 176.094 0.343 0.000 1.082 25 V CA 4.697 67.201 62.300 0.341 0.000 1.078 25 V CB -0.416 31.602 31.823 0.324 0.000 0.663 25 V HN -0.415 7.884 8.190 0.181 0.000 0.455 26 A N -2.597 120.354 122.820 0.219 0.000 1.841 26 A HA -0.382 4.056 4.320 0.196 0.000 0.214 26 A C 1.842 179.520 177.584 0.157 0.000 1.195 26 A CA 2.893 55.035 52.037 0.176 0.000 0.611 26 A CB -0.604 18.464 19.000 0.112 0.000 0.835 26 A HN -0.221 8.013 8.150 0.174 0.021 0.443 27 D N -0.341 120.122 120.400 0.105 0.000 2.191 27 D HA -0.364 4.300 4.640 0.040 0.000 0.195 27 D C 2.002 178.368 176.300 0.109 0.000 1.003 27 D CA 3.773 57.812 54.000 0.065 0.000 0.867 27 D CB -0.177 40.630 40.800 0.012 0.000 0.926 27 D HN -0.736 7.684 8.370 0.083 0.000 0.450 28 W N 0.192 121.491 121.300 -0.000 0.000 2.402 28 W HA -0.329 4.351 4.660 0.032 0.000 0.286 28 W C 1.353 177.920 176.519 0.081 0.000 1.221 28 W CA 3.663 61.043 57.345 0.058 0.000 1.257 28 W CB 0.099 29.666 29.460 0.178 0.000 1.120 28 W HN -0.363 7.989 8.180 0.322 0.022 0.551 29 L N -1.863 119.398 121.223 0.063 0.000 1.961 29 L HA -0.478 3.589 4.340 -0.456 0.000 0.210 29 L C 2.308 179.073 176.870 -0.175 0.000 1.072 29 L CA 3.104 57.860 54.840 -0.140 0.000 0.749 29 L CB -0.423 41.692 42.059 0.094 0.000 0.889 29 L HN -0.034 8.232 8.230 0.291 0.139 0.432 30 L N -3.145 118.039 121.223 -0.065 0.000 2.129 30 L HA -0.358 3.946 4.340 -0.060 0.000 0.212 30 L C 3.144 179.955 176.870 -0.098 0.000 1.087 30 L CA 2.123 56.925 54.840 -0.064 0.000 0.757 30 L CB -2.431 39.612 42.059 -0.026 0.000 0.896 30 L HN -0.524 7.703 8.230 -0.006 0.000 0.434 31 E N 1.458 121.584 120.200 -0.124 0.000 2.209 31 E HA -0.288 4.017 4.350 -0.076 0.000 0.196 31 E C 1.012 177.512 176.600 -0.167 0.000 0.993 31 E CA 2.433 58.757 56.400 -0.126 0.000 0.819 31 E CB -0.108 29.523 29.700 -0.116 0.000 0.745 31 E HN -0.223 8.046 8.360 -0.113 0.024 0.477 32 N N -3.481 115.065 118.700 -0.257 0.000 2.204 32 N HA 0.064 4.706 4.740 -0.163 0.000 0.219 32 N C -1.247 174.171 175.510 -0.152 0.000 1.151 32 N CA -0.591 52.321 53.050 -0.229 0.000 0.867 32 N CB 1.320 39.588 38.487 -0.365 0.000 1.043 32 N HN -0.350 7.683 8.380 -0.319 0.156 0.516 33 A N -2.678 120.070 122.820 -0.120 0.000 2.971 33 A HA -0.326 3.956 4.320 -0.064 0.000 0.280 33 A C -1.882 175.667 177.584 -0.058 0.000 1.430 33 A CA 1.006 52.998 52.037 -0.075 0.000 0.749 33 A CB -1.650 17.316 19.000 -0.058 0.000 1.038 33 A HN 0.069 7.922 8.150 -0.127 0.221 0.510 34 M N -3.056 116.509 119.600 -0.059 0.000 3.075 34 M HA 0.348 4.849 4.480 0.036 0.000 0.340 34 M C -1.783 174.536 176.300 0.030 0.000 1.329 34 M CA -2.495 52.819 55.300 0.024 0.000 0.778 34 M CB -0.274 32.364 32.600 0.063 0.000 1.389 34 M HN -0.479 7.655 8.290 -0.090 0.103 0.499 35 P HA -0.112 4.306 4.420 -0.003 0.000 0.234 35 P C 0.359 177.625 177.300 -0.057 0.000 1.167 35 P CA 1.718 64.803 63.100 -0.025 0.000 0.763 35 P CB -0.252 31.427 31.700 -0.035 0.000 0.835 36 E N -3.551 116.576 120.200 -0.123 0.000 2.285 36 E HA -0.223 4.025 4.350 -0.171 0.000 0.194 36 E C -0.012 176.413 176.600 -0.292 0.000 0.997 36 E CA 1.758 58.012 56.400 -0.242 0.000 0.845 36 E CB -1.229 28.248 29.700 -0.372 0.000 0.782 36 E HN 0.343 8.562 8.360 -0.112 0.074 0.491 37 Y N -2.511 117.765 120.300 -0.040 0.000 2.500 37 Y HA -0.030 4.464 4.550 -0.093 0.000 0.270 37 Y C 0.934 176.780 175.900 -0.091 0.000 1.134 37 Y CA 0.758 58.816 58.100 -0.069 0.000 1.293 37 Y CB 0.763 39.203 38.460 -0.033 0.000 1.063 37 Y HN -0.766 7.481 8.280 -0.005 0.029 0.534 38 C N -0.139 119.201 119.300 0.065 0.000 2.413 38 C HA -0.513 3.986 4.460 0.065 0.000 0.276 38 C C 0.793 175.771 174.990 -0.021 0.000 1.248 38 C CA 4.415 63.453 59.018 0.034 0.000 1.742 38 C CB -0.193 27.563 27.740 0.027 0.000 2.017 38 C HN -0.287 7.804 8.230 0.045 0.166 0.481 39 E N -1.464 118.710 120.200 -0.044 0.000 2.033 39 E HA -0.211 4.098 4.350 -0.068 0.000 0.199 39 E C 0.044 176.586 176.600 -0.096 0.000 1.011 39 E CA 3.834 60.193 56.400 -0.068 0.000 0.815 39 E CB -1.210 28.453 29.700 -0.061 0.000 0.755 39 E HN 0.078 8.413 8.360 -0.043 0.000 0.451 40 P HA -0.116 4.252 4.420 -0.086 0.000 0.223 40 P C -0.277 176.784 177.300 -0.398 0.000 1.151 40 P CA 1.742 64.737 63.100 -0.175 0.000 0.787 40 P CB 0.041 31.634 31.700 -0.179 0.000 0.788 41 L N -4.084 116.937 121.223 -0.336 0.000 2.700 41 L HA 0.315 4.135 4.340 -0.867 0.000 0.234 41 L C 1.440 178.354 176.870 0.072 0.000 1.156 41 L CA -0.900 53.743 54.840 -0.329 0.000 0.946 41 L CB -0.507 41.425 42.059 -0.211 0.000 1.216 41 L HN -0.131 7.850 8.230 -0.180 0.141 0.493 42 E N 0.690 120.891 120.200 0.003 0.000 2.058 42 E HA -0.300 4.072 4.350 0.040 0.003 0.194 42 E C -0.234 176.449 176.600 0.139 0.000 0.997 42 E CA 2.783 59.170 56.400 -0.022 0.000 0.801 42 E CB -0.230 29.313 29.700 -0.262 0.000 0.746 42 E HN -0.688 7.439 8.360 -0.075 0.188 0.450 43 H N -2.550 116.669 119.070 0.249 0.000 2.524 43 H HA 0.152 4.791 4.556 0.138 0.000 0.299 43 H C -0.959 174.495 175.328 0.210 0.000 1.074 43 H CA -2.068 54.093 56.048 0.188 0.000 1.115 43 H CB -0.387 29.445 29.762 0.118 0.000 1.522 43 H HN -0.097 8.225 8.280 0.070 0.000 0.543 44 F N 0.052 120.078 119.950 0.126 0.000 2.379 44 F HA 0.193 4.761 4.527 0.069 0.000 0.332 44 F C -0.331 175.522 175.800 0.087 0.000 1.096 44 F CA -0.887 57.162 58.000 0.082 0.000 1.105 44 F CB 2.240 41.273 39.000 0.055 0.000 1.189 44 F HN -0.674 7.733 8.300 0.515 0.202 0.515 45 T N -2.340 112.292 114.554 0.130 0.000 2.855 45 T HA 0.414 4.870 4.350 0.176 0.000 0.281 45 T C 1.238 175.981 174.700 0.070 0.000 1.007 45 T CA -2.819 59.346 62.100 0.109 0.000 1.009 45 T CB 3.247 72.133 68.868 0.030 0.000 0.983 45 T HN -0.146 8.086 8.240 -0.014 0.000 0.455 46 G N 3.214 112.075 108.800 0.102 0.000 2.661 46 G HA2 -0.478 3.346 3.960 -0.118 0.000 0.224 46 G HA3 -0.478 3.333 3.960 -0.238 0.005 0.224 46 G C 0.762 175.505 174.900 -0.261 0.000 1.114 46 G CA 2.711 47.736 45.100 -0.124 0.000 0.751 46 G HN 0.832 9.266 8.290 0.239 0.000 0.609 47 Q N 1.089 120.753 119.800 -0.227 0.000 2.046 47 Q HA -0.259 3.866 4.340 -0.359 0.000 0.200 47 Q C 2.506 178.395 176.000 -0.184 0.000 0.975 47 Q CA 3.083 58.725 55.803 -0.270 0.000 0.836 47 Q CB -0.219 28.359 28.738 -0.265 0.000 0.896 47 Q HN -0.395 7.758 8.270 -0.160 0.021 0.428 48 D N 0.099 120.425 120.400 -0.123 0.000 2.144 48 D HA -0.224 4.346 4.640 -0.116 0.000 0.200 48 D C 1.845 178.192 176.300 0.077 0.000 0.978 48 D CA 2.807 56.753 54.000 -0.090 0.000 0.833 48 D CB -0.149 40.490 40.800 -0.268 0.000 0.961 48 D HN -0.356 7.868 8.370 -0.114 0.078 0.470 49 L N -0.989 120.301 121.223 0.112 0.000 2.017 49 L HA -0.220 4.260 4.340 0.233 0.000 0.208 49 L C 1.743 178.583 176.870 -0.050 0.000 1.073 49 L CA 3.269 58.167 54.840 0.096 0.000 0.745 49 L CB 0.469 42.536 42.059 0.014 0.000 0.894 49 L HN -0.073 8.068 8.230 0.059 0.125 0.432 50 I N -7.652 112.825 120.570 -0.155 0.000 2.676 50 I HA -0.276 3.790 4.170 -0.174 0.000 0.259 50 I C 0.467 176.515 176.117 -0.115 0.000 1.194 50 I CA 2.269 63.459 61.300 -0.184 0.000 1.473 50 I CB -0.212 37.616 38.000 -0.286 0.000 1.096 50 I HN -0.492 7.604 8.210 -0.191 0.000 0.443 51 N N -1.219 117.427 118.700 -0.090 0.000 2.421 51 N HA -0.058 4.637 4.740 -0.075 0.000 0.201 51 N C -0.681 174.826 175.510 -0.004 0.000 1.198 51 N CA 0.048 53.061 53.050 -0.061 0.000 0.838 51 N CB 0.078 38.519 38.487 -0.077 0.000 1.011 51 N HN -0.608 7.570 8.380 -0.091 0.148 0.463 52 L N -0.632 120.600 121.223 0.015 0.000 2.312 52 L HA 0.038 4.406 4.340 0.046 0.000 0.281 52 L C -0.253 176.674 176.870 0.096 0.000 1.070 52 L CA 0.234 55.100 54.840 0.044 0.000 0.805 52 L CB 0.896 42.959 42.059 0.006 0.000 1.174 52 L HN -0.846 7.252 8.230 -0.008 0.127 0.434 53 T N -1.316 113.326 114.554 0.146 0.000 2.896 53 T HA 0.284 4.737 4.350 0.172 0.000 0.297 53 T C 0.384 175.293 174.700 0.347 0.000 1.108 53 T CA -1.936 60.278 62.100 0.190 0.000 1.004 53 T CB 2.805 71.739 68.868 0.110 0.000 1.159 53 T HN -0.313 7.997 8.240 0.116 0.000 0.499 54 Q N 1.378 121.328 119.800 0.250 0.000 2.242 54 Q HA -0.494 3.915 4.340 0.114 0.000 0.211 54 Q C 1.426 177.603 176.000 0.294 0.000 0.992 54 Q CA 4.435 60.355 55.803 0.194 0.000 0.889 54 Q CB -0.192 28.549 28.738 0.005 0.000 0.913 54 Q HN 0.604 8.962 8.270 0.146 0.000 0.422 55 E N -3.287 117.039 120.200 0.210 0.000 2.106 55 E HA -0.237 4.204 4.350 0.151 0.000 0.192 55 E C 1.668 178.379 176.600 0.186 0.000 0.984 55 E CA 2.303 58.802 56.400 0.165 0.000 0.806 55 E CB -0.666 29.096 29.700 0.104 0.000 0.750 55 E HN 0.206 8.636 8.360 0.172 0.034 0.458 56 D N -1.525 118.988 120.400 0.188 0.000 2.309 56 D HA -0.145 4.538 4.640 0.072 0.000 0.212 56 D C 1.319 177.660 176.300 0.067 0.000 0.968 56 D CA 2.301 56.354 54.000 0.090 0.000 0.882 56 D CB -0.227 40.583 40.800 0.017 0.000 0.918 56 D HN 0.170 8.548 8.370 0.211 0.119 0.503 57 F N -1.844 118.170 119.950 0.106 0.000 2.206 57 F HA -0.088 4.733 4.527 0.166 -0.195 0.298 57 F C 1.622 177.565 175.800 0.239 0.000 1.090 57 F CA 2.737 60.829 58.000 0.154 0.000 1.323 57 F CB 0.361 39.435 39.000 0.123 0.000 1.028 57 F HN -0.810 7.649 8.300 0.553 0.173 0.492 58 K N -1.221 119.399 120.400 0.366 0.000 2.286 58 K HA -0.281 4.292 4.320 0.421 0.000 0.203 58 K C -0.214 176.473 176.600 0.145 0.000 1.045 58 K CA 2.441 58.908 56.287 0.299 0.000 0.935 58 K CB -0.380 32.225 32.500 0.174 0.000 0.737 58 K HN -0.492 7.869 8.250 0.336 0.091 0.460 59 K N -4.363 116.090 120.400 0.089 0.000 2.400 59 K HA 0.443 4.610 4.320 -0.255 0.000 0.246 59 K C -2.759 173.844 176.600 0.004 0.000 0.995 59 K CA -3.356 52.894 56.287 -0.061 0.000 0.840 59 K CB 0.962 33.438 32.500 -0.040 0.000 1.293 59 K HN -0.691 7.492 8.250 0.142 0.152 0.445 60 P HA 0.154 4.676 4.420 0.079 -0.055 0.273 60 P C -1.235 176.093 177.300 0.047 0.000 1.250 60 P CA -1.480 61.637 63.100 0.029 0.000 0.793 60 P CB -0.384 31.320 31.700 0.006 0.000 1.011 61 P HA -0.043 4.413 4.420 0.059 0.000 0.221 61 P C -0.299 177.022 177.300 0.033 0.000 1.150 61 P CA 0.974 64.108 63.100 0.056 0.000 0.800 61 P CB 0.339 32.082 31.700 0.071 0.000 0.787 62 L N -0.765 120.438 121.223 -0.032 0.000 2.536 62 L HA -0.018 4.308 4.340 -0.023 0.000 0.282 62 L C -1.812 175.123 176.870 0.108 0.000 1.147 62 L CA 0.039 54.832 54.840 -0.079 0.000 0.936 62 L CB -1.274 40.527 42.059 -0.429 0.000 1.279 62 L HN -0.642 7.534 8.230 -0.047 0.025 0.461 63 Y N 4.849 125.165 120.300 0.027 0.000 2.396 63 Y HA 0.438 5.334 4.550 0.136 -0.264 0.332 63 Y C -1.258 174.699 175.900 0.095 0.000 1.034 63 Y CA -1.736 56.414 58.100 0.084 0.000 1.057 63 Y CB 3.494 41.983 38.460 0.048 0.000 1.220 63 Y HN -0.543 7.839 8.280 0.170 0.000 0.440 64 R N 2.434 122.720 120.500 -0.357 0.000 3.314 64 R HA -0.425 3.800 4.340 -0.191 0.000 0.243 64 R C -0.955 175.248 176.300 -0.162 0.000 0.954 64 R CA 1.158 57.050 56.100 -0.347 0.000 0.645 64 R CB -2.720 27.188 30.300 -0.654 0.000 1.022 64 R HN 0.494 8.641 8.270 -0.205 0.000 0.468 65 V N -3.491 116.401 119.914 -0.036 0.000 2.667 65 V HA -0.166 3.871 4.120 -0.137 0.000 0.252 65 V C 0.975 176.956 176.094 -0.188 0.000 1.065 65 V CA 1.636 63.858 62.300 -0.130 0.000 1.083 65 V CB 0.273 31.971 31.823 -0.209 0.000 0.692 65 V HN -0.015 8.224 8.190 0.101 0.012 0.468 66 S N -3.854 111.795 115.700 -0.085 0.000 2.661 66 S HA 0.083 4.484 4.470 -0.115 0.000 0.285 66 S C -0.194 174.380 174.600 -0.044 0.000 1.138 66 S CA -1.122 57.033 58.200 -0.076 0.000 0.855 66 S CB 1.237 64.422 63.200 -0.025 0.000 1.136 66 S HN -0.902 7.388 8.310 0.012 0.027 0.484 67 S N 2.150 117.823 115.700 -0.045 0.000 2.679 67 S HA 0.164 4.604 4.470 -0.051 0.000 0.233 67 S C -0.784 173.796 174.600 -0.034 0.000 0.951 67 S CA 1.327 59.501 58.200 -0.043 0.000 0.973 67 S CB -0.201 62.974 63.200 -0.042 0.000 0.778 67 S HN 0.372 8.654 8.310 -0.047 0.000 0.477 68 D N 0.809 121.194 120.400 -0.025 0.000 2.670 68 D HA 0.197 4.815 4.640 -0.037 0.000 0.255 68 D C -0.978 175.279 176.300 -0.072 0.000 1.286 68 D CA -0.172 53.808 54.000 -0.034 0.000 0.830 68 D CB 0.092 40.885 40.800 -0.012 0.000 1.065 68 D HN -0.683 7.569 8.370 -0.011 0.111 0.486 69 N N -0.909 117.745 118.700 -0.077 0.000 2.701 69 N HA -0.367 4.321 4.740 -0.087 0.000 0.250 69 N C -0.445 174.875 175.510 -0.317 0.000 1.046 69 N CA 1.134 54.108 53.050 -0.128 0.000 0.733 69 N CB -1.954 36.468 38.487 -0.108 0.000 0.973 69 N HN 0.022 8.297 8.380 -0.054 0.072 0.541 70 G N -4.479 104.145 108.800 -0.292 0.000 2.273 70 G HA2 -0.436 3.504 3.960 -0.034 0.000 0.280 70 G HA3 -0.436 2.228 3.960 -2.161 0.000 0.280 70 G C -0.248 174.311 174.900 -0.569 0.000 1.047 70 G CA 0.884 45.554 45.100 -0.717 0.000 0.869 70 G HN 0.365 8.595 8.290 -0.071 0.018 0.502 71 Q N -0.262 119.403 119.800 -0.225 0.000 2.107 71 Q HA -0.192 4.038 4.340 -0.184 0.000 0.195 71 Q C 1.252 177.220 176.000 -0.054 0.000 0.964 71 Q CA 2.229 57.948 55.803 -0.141 0.000 0.833 71 Q CB 0.163 28.848 28.738 -0.089 0.000 0.910 71 Q HN 0.212 8.276 8.270 -0.139 0.123 0.465 72 R N -0.941 119.562 120.500 0.005 0.000 2.112 72 R HA -0.363 3.990 4.340 0.021 0.000 0.242 72 R C 2.096 178.423 176.300 0.044 0.000 1.137 72 R CA 3.390 59.515 56.100 0.042 0.000 0.944 72 R CB -0.651 29.702 30.300 0.088 0.000 0.857 72 R HN 0.152 8.429 8.270 0.011 0.000 0.435 73 L N -1.585 119.664 121.223 0.044 0.000 1.961 73 L HA -0.203 4.123 4.340 -0.024 0.000 0.210 73 L C 1.697 178.593 176.870 0.043 0.000 1.072 73 L CA 2.658 57.469 54.840 -0.049 0.000 0.749 73 L CB -0.354 41.428 42.059 -0.462 0.000 0.889 73 L HN -0.278 8.017 8.230 0.109 0.000 0.432 74 L N -1.618 119.626 121.223 0.035 0.000 2.064 74 L HA -0.560 3.846 4.340 0.109 0.000 0.216 74 L C 2.296 179.193 176.870 0.046 0.000 1.077 74 L CA 3.342 58.210 54.840 0.046 0.000 0.766 74 L CB -0.845 41.184 42.059 -0.051 0.000 0.890 74 L HN -0.621 7.602 8.230 -0.012 0.000 0.435 75 D N -1.429 118.990 120.400 0.033 0.000 2.123 75 D HA -0.231 4.430 4.640 0.035 0.000 0.200 75 D C 2.369 178.724 176.300 0.091 0.000 0.976 75 D CA 3.400 57.426 54.000 0.044 0.000 0.831 75 D CB 0.458 41.273 40.800 0.025 0.000 0.974 75 D HN 0.092 8.455 8.370 0.012 0.014 0.469 76 M N -1.810 117.865 119.600 0.126 0.000 2.279 76 M HA -0.254 4.342 4.480 0.193 0.000 0.264 76 M C 2.419 178.957 176.300 0.396 0.000 1.062 76 M CA 1.688 57.130 55.300 0.237 0.000 1.099 76 M CB -0.446 32.248 32.600 0.157 0.000 1.394 76 M HN -0.369 7.891 8.290 0.093 0.086 0.426 77 I N -1.668 119.061 120.570 0.265 0.000 2.494 77 I HA -0.334 3.876 4.170 0.067 0.000 0.250 77 I C 2.032 178.169 176.117 0.033 0.000 1.112 77 I CA 2.758 64.129 61.300 0.118 0.000 1.438 77 I CB -0.081 37.954 38.000 0.058 0.000 1.111 77 I HN 0.326 8.531 8.210 0.199 0.124 0.431 78 E N 1.121 121.349 120.200 0.047 0.000 2.169 78 E HA -0.553 3.799 4.350 0.004 0.000 0.202 78 E C 1.786 178.394 176.600 0.014 0.000 1.016 78 E CA 3.885 60.298 56.400 0.022 0.000 0.817 78 E CB -0.442 29.275 29.700 0.029 0.000 0.736 78 E HN 0.248 8.537 8.360 0.068 0.112 0.462 79 T N -0.072 114.507 114.554 0.042 0.000 2.904 79 T HA -0.181 4.183 4.350 0.024 0.000 0.267 79 T C 1.998 176.699 174.700 0.001 0.000 1.059 79 T CA 3.620 65.743 62.100 0.039 0.000 1.137 79 T CB -0.185 68.733 68.868 0.083 0.000 0.879 79 T HN -0.712 7.551 8.240 0.075 0.022 0.467 80 L N -1.003 120.199 121.223 -0.035 0.000 2.265 80 L HA -0.282 3.976 4.340 -0.136 0.000 0.215 80 L C 1.803 178.574 176.870 -0.164 0.000 1.117 80 L CA 2.632 57.376 54.840 -0.160 0.000 0.782 80 L CB -0.564 41.286 42.059 -0.348 0.000 0.914 80 L HN 0.151 8.257 8.230 0.001 0.125 0.441 81 K N -1.650 118.685 120.400 -0.108 0.000 2.108 81 K HA -0.096 4.157 4.320 -0.112 0.000 0.204 81 K C 2.233 178.812 176.600 -0.035 0.000 1.036 81 K CA 2.101 58.337 56.287 -0.086 0.000 0.965 81 K CB 0.215 32.664 32.500 -0.085 0.000 0.804 81 K HN -0.691 7.353 8.250 -0.077 0.159 0.454 82 M N -0.383 119.199 119.600 -0.029 0.000 2.201 82 M HA -0.448 4.021 4.480 -0.019 0.000 0.251 82 M C 1.281 177.554 176.300 -0.045 0.000 1.090 82 M CA 3.592 58.877 55.300 -0.024 0.000 1.063 82 M CB -0.340 32.253 32.600 -0.012 0.000 1.360 82 M HN -0.488 7.786 8.290 -0.028 0.000 0.401 83 E N -3.484 116.687 120.200 -0.048 0.000 2.028 83 E HA -0.207 4.088 4.350 -0.093 0.000 0.190 83 E C 0.711 177.228 176.600 -0.139 0.000 0.984 83 E CA 1.358 57.710 56.400 -0.080 0.000 0.800 83 E CB 0.084 29.752 29.700 -0.054 0.000 0.758 83 E HN -0.552 7.746 8.360 -0.040 0.037 0.448 84 H N 0.249 119.221 119.070 -0.164 0.000 2.895 84 H HA -0.179 4.434 4.556 -0.109 -0.122 0.371 84 H C 0.806 176.035 175.328 -0.166 0.000 1.219 84 H CA 0.533 56.500 56.048 -0.135 0.000 1.431 84 H CB 0.974 30.677 29.762 -0.099 0.000 1.414 84 H HN -0.541 7.696 8.280 0.034 0.064 0.617 85 H N 3.809 122.654 119.070 -0.374 0.000 3.092 85 H HA -0.009 4.506 4.556 -0.069 0.000 0.263 85 H C -0.936 174.454 175.328 0.103 0.000 1.611 85 H CA 0.511 56.483 56.048 -0.126 0.000 1.457 85 H CB -2.346 27.290 29.762 -0.211 0.000 1.731 85 H HN 0.467 8.221 8.280 -0.877 0.000 0.532 86 M N 4.321 124.027 119.600 0.177 0.000 2.158 86 M HA 0.239 4.798 4.480 0.132 0.000 0.326 86 M C -0.792 175.530 176.300 0.038 0.000 1.014 86 M CA -0.908 54.460 55.300 0.114 0.000 0.961 86 M CB 0.018 32.656 32.600 0.064 0.000 1.327 86 M HN -0.438 7.878 8.290 0.093 0.030 0.393 87 E N 4.087 124.308 120.200 0.034 0.000 2.271 87 E HA -0.086 4.276 4.350 0.019 0.000 0.255 87 E C -0.746 175.841 176.600 -0.022 0.000 1.177 87 E CA -0.009 56.399 56.400 0.013 0.000 0.946 87 E CB -1.055 28.657 29.700 0.019 0.000 1.009 87 E HN 0.319 8.711 8.360 0.054 0.000 0.451 88 A N 5.219 128.028 122.820 -0.019 0.000 2.322 88 A HA 0.196 4.397 4.320 -0.198 0.000 0.269 88 A C 0.075 177.683 177.584 0.040 0.000 1.094 88 A CA -0.528 51.472 52.037 -0.062 0.000 0.807 88 A CB 0.816 19.823 19.000 0.013 0.000 1.047 88 A HN 0.287 8.440 8.150 0.005 0.000 0.487 89 H N 0.037 119.111 119.070 0.005 0.000 2.889 89 H HA -0.138 4.421 4.556 0.005 0.000 0.383 89 H C -0.560 174.770 175.328 0.004 0.000 1.433 89 H CA -0.650 55.401 56.048 0.004 0.000 1.461 89 H CB 0.953 30.717 29.762 0.003 0.000 1.475 89 H HN -0.254 7.646 8.280 -0.635 0.000 0.611 90 K N 0.137 120.623 120.400 0.143 0.000 2.354 90 K HA 0.036 4.391 4.320 0.058 0.000 0.210 90 K C -0.245 176.351 176.600 -0.006 0.000 1.184 90 K CA -0.118 56.202 56.287 0.054 0.000 0.880 90 K CB 0.820 33.345 32.500 0.042 0.000 1.328 90 K HN 0.194 8.531 8.250 0.145 0.000 0.466 91 N N 0.807 119.502 118.700 -0.009 0.000 2.151 91 N HA -0.207 4.519 4.740 -0.024 0.000 0.265 91 N C -1.093 174.365 175.510 -0.087 0.000 1.254 91 N CA 1.368 54.397 53.050 -0.036 0.000 0.823 91 N CB 0.344 38.817 38.487 -0.024 0.000 1.061 91 N HN -0.281 8.112 8.380 0.021 0.000 0.472 92 S N 3.732 119.392 115.700 -0.067 0.000 2.659 92 S HA 0.131 4.528 4.470 -0.120 0.000 0.312 92 S C -1.054 173.511 174.600 -0.058 0.000 1.114 92 S CA -0.131 58.022 58.200 -0.079 0.000 1.063 92 S CB 1.019 64.184 63.200 -0.057 0.000 0.996 92 S HN 0.183 8.466 8.310 -0.044 0.000 0.478 93 G N 4.489 113.250 108.800 -0.064 0.000 2.344 93 G HA2 -0.123 3.814 3.960 -0.039 0.000 0.252 93 G HA3 -0.123 3.817 3.960 -0.034 0.000 0.252 93 G C -2.685 172.192 174.900 -0.038 0.000 1.415 93 G CA -0.927 44.147 45.100 -0.043 0.000 1.224 93 G HN 0.165 8.402 8.290 -0.088 0.000 0.616 94 P HA 0.299 4.703 4.420 -0.027 0.000 0.273 94 P C -0.756 176.535 177.300 -0.015 0.000 1.250 94 P CA -0.678 62.406 63.100 -0.026 0.000 0.793 94 P CB 1.035 32.721 31.700 -0.023 0.000 1.011 95 S N -1.259 114.436 115.700 -0.009 0.000 2.348 95 S HA -0.086 4.380 4.470 -0.006 0.000 0.219 95 S C -0.122 174.477 174.600 -0.003 0.000 1.033 95 S CA 1.296 59.493 58.200 -0.005 0.000 0.974 95 S CB 0.179 63.378 63.200 -0.001 0.000 0.868 95 S HN 0.025 8.331 8.310 -0.007 0.000 0.459 96 S N 0.621 116.321 115.700 -0.001 0.000 2.542 96 S HA 0.287 4.757 4.470 -0.000 0.000 0.293 96 S C -1.022 173.579 174.600 0.002 0.000 1.089 96 S CA -0.738 57.462 58.200 0.001 0.000 0.961 96 S CB 1.347 64.549 63.200 0.003 0.000 1.062 96 S HN -0.568 7.742 8.310 -0.000 0.000 0.483 97 G N 0.000 108.801 108.800 0.002 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 97 G CA 0.000 45.102 45.100 0.004 0.000 0.502 97 G HN 0.000 8.291 8.290 0.002 0.000 0.925