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 2dia_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPFD PSKVVASGPG LEHGKVGEAG LLSVDCSEAG PGALGLEAVS DATA SEQUENCE DSGTKAEVSI QNNKDGTYAV TYVPLTAGMY TLTMKYGGEL VPHFPARVKV DATA SEQUENCE EPAVDTSSGP SSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 4.687 120.388 115.700 0.002 0.000 2.466 2 S HA 0.175 4.646 4.470 0.002 0.000 0.313 2 S C 0.331 174.933 174.600 0.004 0.000 1.078 2 S CA -0.678 57.524 58.200 0.003 0.000 1.115 2 S CB 0.696 63.897 63.200 0.002 0.000 1.006 2 S HN 0.002 8.313 8.310 0.002 0.000 0.487 3 S N 6.945 122.648 115.700 0.005 0.000 2.665 3 S HA 0.166 4.640 4.470 0.007 0.000 0.230 3 S C -0.493 174.111 174.600 0.008 0.000 1.326 3 S CA -0.013 58.191 58.200 0.006 0.000 1.055 3 S CB 0.133 63.336 63.200 0.006 0.000 1.178 3 S HN 0.425 8.738 8.310 0.004 0.000 0.489 4 G N 1.848 110.654 108.800 0.009 0.000 2.452 4 G HA2 0.351 4.318 3.960 0.012 0.000 0.324 4 G HA3 0.351 4.318 3.960 0.012 0.000 0.324 4 G C -1.678 173.231 174.900 0.016 0.000 1.214 4 G CA -0.036 45.071 45.100 0.012 0.000 0.947 4 G HN -0.018 8.278 8.290 0.009 0.000 0.478 5 S N 0.425 116.137 115.700 0.019 0.000 2.564 5 S HA 0.094 4.578 4.470 0.024 0.000 0.274 5 S C -0.351 174.268 174.600 0.032 0.000 1.124 5 S CA -1.043 57.171 58.200 0.024 0.000 0.869 5 S CB 2.128 65.341 63.200 0.021 0.000 1.105 5 S HN -0.144 8.177 8.310 0.018 0.000 0.472 6 S N 2.963 118.687 115.700 0.039 0.000 2.405 6 S HA 0.154 4.658 4.470 0.056 0.000 0.291 6 S C 0.552 175.185 174.600 0.056 0.000 1.137 6 S CA -0.426 57.806 58.200 0.054 0.000 1.061 6 S CB 0.388 63.626 63.200 0.063 0.000 1.001 6 S HN 0.090 8.421 8.310 0.036 0.000 0.507 7 G N 3.875 112.707 108.800 0.054 0.000 2.489 7 G HA2 0.203 4.190 3.960 0.045 0.000 0.271 7 G HA3 0.203 4.344 3.960 0.040 -0.157 0.271 7 G C -1.973 172.972 174.900 0.075 0.000 1.427 7 G CA -1.321 43.809 45.100 0.051 0.000 1.057 7 G HN 0.049 8.369 8.290 0.050 0.000 0.532 8 P HA -0.047 4.448 4.420 0.125 0.000 0.272 8 P C -1.878 175.506 177.300 0.140 0.000 1.223 8 P CA -0.539 62.625 63.100 0.106 0.000 0.784 8 P CB 0.982 32.727 31.700 0.075 0.000 0.923 9 F N 0.922 120.905 119.950 0.055 0.000 2.459 9 F HA -0.181 4.495 4.527 0.105 -0.086 0.346 9 F C -1.148 174.695 175.800 0.071 0.000 1.128 9 F CA 0.218 58.268 58.000 0.083 0.000 1.268 9 F CB 1.749 40.800 39.000 0.086 0.000 1.161 9 F HN -0.021 8.479 8.300 0.334 0.000 0.583 10 D N 5.217 124.920 120.400 -1.160 0.000 2.521 10 D HA 0.150 4.205 4.640 -0.975 0.000 0.195 10 D C -1.957 173.863 176.300 -0.800 0.000 1.286 10 D CA -0.667 52.786 54.000 -0.913 0.000 0.854 10 D CB 2.507 43.099 40.800 -0.348 0.000 1.723 10 D HN -0.355 7.272 8.370 -1.088 0.090 0.550 11 P HA -0.071 4.198 4.420 -0.251 0.000 0.223 11 P C 0.778 177.970 177.300 -0.181 0.000 1.151 11 P CA 1.435 64.375 63.100 -0.267 0.000 0.787 11 P CB 0.465 32.152 31.700 -0.022 0.000 0.788 12 S N -2.090 113.513 115.700 -0.162 0.000 2.402 12 S HA -0.253 4.197 4.470 -0.034 0.000 0.229 12 S C 0.695 175.236 174.600 -0.098 0.000 1.021 12 S CA 2.914 61.063 58.200 -0.085 0.000 0.974 12 S CB -0.349 62.811 63.200 -0.066 0.000 0.800 12 S HN 0.246 8.400 8.310 -0.201 0.035 0.484 13 K N -2.481 117.820 120.400 -0.165 0.000 2.283 13 K HA -0.128 4.134 4.320 -0.098 0.000 0.202 13 K C 0.182 176.680 176.600 -0.170 0.000 1.048 13 K CA 0.092 56.289 56.287 -0.150 0.000 0.948 13 K CB 0.071 32.469 32.500 -0.170 0.000 0.742 13 K HN -0.713 7.385 8.250 -0.220 0.019 0.458 14 V N 0.344 120.110 119.914 -0.246 0.000 2.521 14 V HA -0.241 3.706 4.120 -0.289 0.000 0.286 14 V C -0.108 175.915 176.094 -0.119 0.000 1.034 14 V CA 0.307 62.446 62.300 -0.267 0.000 1.045 14 V CB -0.467 31.106 31.823 -0.417 0.000 0.974 14 V HN -0.761 7.109 8.190 -0.276 0.155 0.480 15 V N 7.853 127.690 119.914 -0.128 0.000 2.350 15 V HA 0.113 4.120 4.120 -0.188 0.000 0.285 15 V C -1.796 174.135 176.094 -0.271 0.000 1.014 15 V CA -0.950 61.241 62.300 -0.182 0.000 0.831 15 V CB 1.873 33.631 31.823 -0.108 0.000 1.000 15 V HN -0.006 8.106 8.190 -0.130 0.000 0.433 16 A N 8.655 131.143 122.820 -0.554 0.000 2.318 16 A HA 0.924 5.376 4.320 -0.117 -0.202 0.324 16 A C -0.977 176.351 177.584 -0.426 0.000 1.170 16 A CA -1.356 50.504 52.037 -0.295 0.000 0.810 16 A CB 2.068 21.164 19.000 0.160 0.000 1.198 16 A HN 0.363 7.907 8.150 -1.010 0.000 0.484 17 S N 3.070 118.691 115.700 -0.131 0.000 2.752 17 S HA 0.259 4.712 4.470 -0.027 0.000 0.284 17 S C -1.492 173.110 174.600 0.003 0.000 1.189 17 S CA -1.599 56.568 58.200 -0.054 0.000 0.835 17 S CB 2.282 65.453 63.200 -0.049 0.000 1.192 17 S HN 0.384 8.660 8.310 -0.058 0.000 0.506 18 G N -2.289 106.515 108.800 0.008 0.000 2.347 18 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.477 18 G HA3 -0.111 4.012 3.960 0.009 -0.158 0.477 18 G C -1.966 172.926 174.900 -0.014 0.000 1.349 18 G CA -0.052 45.049 45.100 0.002 0.000 1.000 18 G HN -0.100 8.196 8.290 0.010 0.000 0.605 19 P HA -0.065 4.302 4.420 -0.088 0.000 0.219 19 P C 0.676 177.843 177.300 -0.223 0.000 1.150 19 P CA 1.477 64.496 63.100 -0.136 0.000 0.814 19 P CB 0.585 32.193 31.700 -0.153 0.000 0.787 20 G N -1.198 107.530 108.800 -0.119 0.000 2.450 20 G HA2 -0.302 3.723 3.960 -0.119 0.000 0.220 20 G HA3 -0.302 3.706 3.960 0.080 0.000 0.220 20 G C 0.902 175.875 174.900 0.121 0.000 1.130 20 G CA 2.098 47.195 45.100 -0.004 0.000 0.760 20 G HN -0.277 7.944 8.290 -0.084 0.019 0.557 21 L N -3.199 118.060 121.223 0.059 0.000 2.599 21 L HA -0.136 4.230 4.340 0.042 0.000 0.230 21 L C 0.160 177.038 176.870 0.013 0.000 1.141 21 L CA 0.917 55.775 54.840 0.029 0.000 0.877 21 L CB -0.217 41.834 42.059 -0.014 0.000 1.009 21 L HN 0.053 8.280 8.230 0.033 0.022 0.447 22 E N -4.582 115.621 120.200 0.006 0.000 2.244 22 E HA 0.014 4.404 4.350 0.066 0.000 0.196 22 E C -0.290 176.408 176.600 0.163 0.000 0.939 22 E CA 0.783 57.225 56.400 0.070 0.000 0.884 22 E CB 2.472 32.239 29.700 0.111 0.000 0.850 22 E HN -0.161 7.952 8.360 -0.047 0.219 0.481 23 H N -6.825 112.285 119.070 0.068 0.000 2.969 23 H HA 0.309 4.913 4.556 0.081 0.000 0.304 23 H C -2.179 173.207 175.328 0.096 0.000 1.400 23 H CA -0.712 55.380 56.048 0.074 0.000 1.182 23 H CB 1.653 31.442 29.762 0.045 0.000 1.865 23 H HN -0.238 7.921 8.280 -0.201 0.000 0.512 24 G N -3.929 105.000 108.800 0.215 0.000 2.684 24 G HA2 0.288 4.248 3.960 -0.000 0.000 0.290 24 G HA3 0.288 4.354 3.960 0.177 0.000 0.290 24 G C -3.486 171.498 174.900 0.141 0.000 1.425 24 G CA -0.841 44.336 45.100 0.128 0.000 0.822 24 G HN -0.364 8.090 8.290 0.273 0.000 0.482 25 K N -0.172 120.264 120.400 0.060 0.000 2.498 25 K HA 0.715 5.281 4.320 0.089 -0.193 0.254 25 K C -0.571 176.048 176.600 0.032 0.000 0.933 25 K CA -1.584 54.740 56.287 0.061 0.000 0.806 25 K CB 4.255 36.789 32.500 0.057 0.000 1.301 25 K HN 0.034 8.273 8.250 -0.018 0.000 0.432 26 V N 5.388 125.337 119.914 0.058 0.000 2.506 26 V HA -0.471 3.923 4.120 0.070 -0.232 0.296 26 V C 1.008 177.119 176.094 0.027 0.000 1.004 26 V CA 2.590 64.925 62.300 0.058 0.000 1.150 26 V CB -0.952 30.915 31.823 0.074 0.000 0.911 26 V HN 0.073 8.307 8.190 0.074 0.000 0.476 27 G N 6.387 115.195 108.800 0.013 0.000 2.284 27 G HA2 -0.399 3.563 3.960 0.003 0.000 0.230 27 G HA3 -0.399 3.564 3.960 0.004 0.000 0.230 27 G C -0.182 174.696 174.900 -0.037 0.000 1.021 27 G CA -0.273 44.825 45.100 -0.003 0.000 0.619 27 G HN 0.563 8.864 8.290 0.019 0.000 0.510 28 E N 2.455 122.621 120.200 -0.056 0.000 2.421 28 E HA 0.052 4.358 4.350 -0.074 0.000 0.253 28 E C -1.434 175.053 176.600 -0.187 0.000 1.277 28 E CA -0.448 55.894 56.400 -0.097 0.000 0.968 28 E CB 1.344 30.994 29.700 -0.084 0.000 1.040 28 E HN -0.165 7.965 8.360 -0.037 0.208 0.512 29 A N -1.777 120.909 122.820 -0.224 0.000 2.319 29 A HA 0.439 4.691 4.320 -0.380 -0.159 0.310 29 A C -0.481 176.840 177.584 -0.439 0.000 1.152 29 A CA -1.417 50.431 52.037 -0.314 0.000 0.783 29 A CB 1.864 20.756 19.000 -0.180 0.000 1.184 29 A HN 0.109 8.156 8.150 -0.171 0.000 0.474 30 G N 2.700 111.006 108.800 -0.824 0.000 2.508 30 G HA2 0.124 3.764 3.960 -0.534 0.000 0.301 30 G HA3 0.124 3.298 3.960 -1.310 0.000 0.301 30 G C -1.357 173.383 174.900 -0.268 0.000 0.965 30 G CA -0.544 44.111 45.100 -0.741 0.000 1.339 30 G HN 0.359 7.875 8.290 -1.108 0.109 0.455 31 L N 6.335 127.456 121.223 -0.170 0.000 2.500 31 L HA -0.174 4.129 4.340 -0.062 0.000 0.272 31 L C -0.838 176.026 176.870 -0.010 0.000 1.149 31 L CA 0.695 55.492 54.840 -0.073 0.000 0.897 31 L CB -0.307 41.712 42.059 -0.066 0.000 1.178 31 L HN -0.412 7.698 8.230 -0.200 0.000 0.473 32 L N 3.729 124.972 121.223 0.034 0.000 2.410 32 L HA 0.669 5.221 4.340 0.067 -0.172 0.270 32 L C -1.228 175.684 176.870 0.069 0.000 0.983 32 L CA -1.444 53.443 54.840 0.079 0.000 0.822 32 L CB 3.441 45.593 42.059 0.154 0.000 1.285 32 L HN 0.133 8.379 8.230 0.027 0.000 0.409 33 S N 2.526 118.258 115.700 0.054 0.000 2.478 33 S HA 0.611 5.292 4.470 0.067 -0.170 0.312 33 S C -1.254 173.374 174.600 0.047 0.000 1.094 33 S CA -1.655 56.575 58.200 0.049 0.000 1.081 33 S CB 1.841 65.054 63.200 0.021 0.000 1.007 33 S HN 0.643 8.979 8.310 0.044 0.000 0.475 34 V N 8.681 128.650 119.914 0.092 0.000 2.313 34 V HA 0.423 4.781 4.120 0.012 -0.231 0.278 34 V C -1.529 174.621 176.094 0.093 0.000 1.017 34 V CA -0.688 61.661 62.300 0.082 0.000 0.823 34 V CB 1.154 33.050 31.823 0.122 0.000 1.010 34 V HN 0.330 8.600 8.190 0.133 0.000 0.443 35 D N 7.468 127.875 120.400 0.012 0.000 2.396 35 D HA 0.218 4.878 4.640 0.033 0.000 0.225 35 D C -1.054 175.233 176.300 -0.022 0.000 1.121 35 D CA -1.616 52.387 54.000 0.006 0.000 0.853 35 D CB 1.736 42.526 40.800 -0.017 0.000 1.043 35 D HN 0.680 8.938 8.370 -0.032 0.093 0.500 36 C N 4.047 123.353 119.300 0.009 0.000 2.307 36 C HA 0.301 4.684 4.460 -0.128 0.000 0.340 36 C C -0.499 174.477 174.990 -0.024 0.000 1.275 36 C CA -1.785 57.205 59.018 -0.047 0.000 1.811 36 C CB 2.436 30.176 27.740 0.001 0.000 2.372 36 C HN 0.255 8.523 8.230 0.065 0.000 0.531 37 S N 5.674 121.343 115.700 -0.052 0.000 2.738 37 S HA 0.154 4.616 4.470 -0.013 0.000 0.216 37 S C 0.540 175.125 174.600 -0.024 0.000 0.968 37 S CA 1.049 59.231 58.200 -0.029 0.000 0.879 37 S CB 1.201 64.382 63.200 -0.032 0.000 0.837 37 S HN 0.131 8.388 8.310 -0.088 0.000 0.622 38 E N -0.239 119.933 120.200 -0.047 0.000 2.651 38 E HA 0.120 4.465 4.350 -0.008 0.000 0.208 38 E C -0.718 175.841 176.600 -0.068 0.000 0.997 38 E CA -0.665 55.713 56.400 -0.036 0.000 1.020 38 E CB 0.374 30.053 29.700 -0.034 0.000 1.052 38 E HN 0.274 8.593 8.360 -0.068 0.000 0.465 39 A N -1.168 121.587 122.820 -0.108 0.000 2.239 39 A HA -0.077 4.258 4.320 -0.291 -0.190 0.209 39 A C 0.754 178.363 177.584 0.042 0.000 1.171 39 A CA 0.624 52.546 52.037 -0.193 0.000 0.768 39 A CB 0.090 18.817 19.000 -0.455 0.000 0.790 39 A HN -0.296 7.723 8.150 -0.100 0.071 0.478 40 G N -1.433 107.431 108.800 0.107 0.000 2.591 40 G HA2 -0.375 3.675 3.960 0.151 0.000 0.278 40 G HA3 -0.375 3.819 3.960 0.233 -0.095 0.278 40 G C -2.166 172.931 174.900 0.328 0.000 1.293 40 G CA 0.006 45.230 45.100 0.206 0.000 0.930 40 G HN -0.176 8.048 8.290 0.050 0.096 0.562 41 P HA -0.101 4.441 4.420 0.203 0.000 0.296 41 P C -0.144 177.312 177.300 0.259 0.000 1.295 41 P CA 0.157 63.395 63.100 0.231 0.000 0.754 41 P CB 0.674 32.446 31.700 0.120 0.000 1.311 42 G N -3.895 104.907 108.800 0.004 0.000 2.515 42 G HA2 -0.225 3.593 3.960 -0.237 0.000 0.686 42 G HA3 -0.225 3.616 3.960 -0.199 0.000 0.686 42 G C -2.237 172.410 174.900 -0.423 0.000 1.274 42 G CA -0.869 44.098 45.100 -0.223 0.000 0.874 42 G HN -0.290 7.997 8.290 -0.005 0.000 0.631 43 A N -0.653 121.899 122.820 -0.446 0.000 2.324 43 A HA 0.353 4.464 4.320 -0.348 0.000 0.330 43 A C -1.493 175.764 177.584 -0.546 0.000 1.165 43 A CA -0.833 50.963 52.037 -0.403 0.000 0.813 43 A CB 1.959 20.827 19.000 -0.220 0.000 1.197 43 A HN 0.044 7.968 8.150 -0.377 0.000 0.484 44 L N 1.982 122.910 121.223 -0.491 0.000 2.343 44 L HA 0.763 5.052 4.340 -0.330 -0.146 0.275 44 L C 0.085 176.824 176.870 -0.218 0.000 1.056 44 L CA -0.980 53.638 54.840 -0.370 0.000 0.804 44 L CB 2.629 44.418 42.059 -0.451 0.000 1.203 44 L HN 0.262 8.240 8.230 -0.420 0.000 0.440 45 G N 2.626 111.326 108.800 -0.167 0.000 2.732 45 G HA2 0.235 4.130 3.960 -0.108 0.000 0.296 45 G HA3 0.235 4.127 3.960 -0.113 0.000 0.296 45 G C -3.918 170.891 174.900 -0.152 0.000 1.448 45 G CA 0.328 45.350 45.100 -0.130 0.000 0.911 45 G HN -0.111 8.084 8.290 -0.158 0.000 0.528 46 L N 0.363 121.513 121.223 -0.122 0.000 2.409 46 L HA 1.031 5.465 4.340 -0.212 -0.221 0.262 46 L C -1.850 174.979 176.870 -0.068 0.000 0.992 46 L CA -1.190 53.564 54.840 -0.144 0.000 0.817 46 L CB 4.575 46.548 42.059 -0.144 0.000 1.350 46 L HN 0.030 8.210 8.230 -0.083 0.000 0.411 47 E N 2.971 123.139 120.200 -0.053 0.000 2.255 47 E HA 0.270 4.619 4.350 -0.001 0.000 0.256 47 E C -1.935 174.674 176.600 0.015 0.000 0.887 47 E CA -1.149 55.245 56.400 -0.010 0.000 0.782 47 E CB 3.265 32.960 29.700 -0.009 0.000 1.214 47 E HN 0.546 8.745 8.360 -0.078 0.115 0.417 48 A N 6.268 129.108 122.820 0.033 0.000 2.274 48 A HA 0.193 4.542 4.320 0.048 0.000 0.309 48 A C -1.842 175.813 177.584 0.118 0.000 1.226 48 A CA -1.011 51.064 52.037 0.064 0.000 0.853 48 A CB 1.273 20.287 19.000 0.023 0.000 1.146 48 A HN 0.451 8.623 8.150 0.037 0.000 0.518 49 V N 5.065 125.047 119.914 0.113 0.000 2.668 49 V HA 0.352 4.719 4.120 0.027 -0.232 0.304 49 V C -0.969 175.043 176.094 -0.138 0.000 1.071 49 V CA -1.119 61.190 62.300 0.015 0.000 0.894 49 V CB 4.276 36.096 31.823 -0.005 0.000 1.008 49 V HN -0.257 8.005 8.190 0.121 0.000 0.425 50 S N 5.619 121.095 115.700 -0.373 0.000 2.632 50 S HA 0.318 4.483 4.470 -0.750 -0.145 0.271 50 S C 0.766 175.193 174.600 -0.289 0.000 1.260 50 S CA -1.386 56.435 58.200 -0.633 0.000 1.010 50 S CB 1.441 64.089 63.200 -0.919 0.000 0.965 50 S HN 0.066 8.169 8.310 -0.270 0.045 0.534 51 D N 5.086 125.345 120.400 -0.236 0.000 2.239 51 D HA -0.215 4.365 4.640 -0.098 0.000 0.202 51 D C 0.528 176.766 176.300 -0.105 0.000 0.993 51 D CA 3.068 56.991 54.000 -0.127 0.000 0.874 51 D CB 0.183 40.926 40.800 -0.094 0.000 0.922 51 D HN 0.263 8.463 8.370 -0.283 0.000 0.464 52 S N -1.578 114.045 115.700 -0.127 0.000 2.685 52 S HA 0.055 4.488 4.470 -0.063 0.000 0.240 52 S C -0.361 174.193 174.600 -0.077 0.000 0.967 52 S CA 0.022 58.170 58.200 -0.085 0.000 1.009 52 S CB 0.304 63.458 63.200 -0.076 0.000 0.776 52 S HN -0.621 7.545 8.310 -0.181 0.035 0.467 53 G N 2.610 111.360 108.800 -0.084 0.000 2.372 53 G HA2 -0.395 3.545 3.960 -0.058 0.000 0.297 53 G HA3 -0.395 3.541 3.960 -0.041 0.000 0.297 53 G C -1.195 173.675 174.900 -0.051 0.000 1.005 53 G CA 0.771 45.836 45.100 -0.059 0.000 1.173 53 G HN 0.136 8.184 8.290 -0.098 0.183 0.511 54 T N 1.936 116.443 114.554 -0.079 0.000 2.788 54 T HA 0.119 4.465 4.350 -0.007 0.000 0.296 54 T C -0.640 174.076 174.700 0.027 0.000 1.009 54 T CA -0.665 61.416 62.100 -0.032 0.000 0.949 54 T CB 0.938 69.777 68.868 -0.049 0.000 0.946 54 T HN -0.666 7.573 8.240 -0.136 -0.081 0.453 55 K N 8.785 129.215 120.400 0.050 0.000 2.338 55 K HA 0.188 4.782 4.320 0.082 -0.225 0.290 55 K C -0.523 176.149 176.600 0.121 0.000 1.069 55 K CA -0.051 56.282 56.287 0.077 0.000 0.941 55 K CB -0.014 32.514 32.500 0.048 0.000 1.023 55 K HN 0.393 8.664 8.250 0.034 0.000 0.477 56 A N 5.965 128.892 122.820 0.179 0.000 2.302 56 A HA 0.076 4.502 4.320 0.178 0.000 0.285 56 A C -0.879 176.779 177.584 0.124 0.000 1.105 56 A CA -0.898 51.250 52.037 0.185 0.000 0.816 56 A CB 1.872 21.012 19.000 0.233 0.000 1.067 56 A HN -0.183 8.082 8.150 0.193 0.000 0.489 57 E N 1.938 122.201 120.200 0.106 0.000 2.351 57 E HA -0.046 4.343 4.350 0.066 0.000 0.266 57 E C -1.247 175.407 176.600 0.090 0.000 1.031 57 E CA 0.347 56.794 56.400 0.078 0.000 0.911 57 E CB 0.671 30.405 29.700 0.056 0.000 0.986 57 E HN 0.157 8.582 8.360 0.108 0.000 0.446 58 V N 5.022 124.980 119.914 0.074 0.000 2.823 58 V HA 0.938 5.347 4.120 0.102 -0.228 0.312 58 V C -0.485 175.638 176.094 0.049 0.000 1.072 58 V CA -1.907 60.440 62.300 0.078 0.000 0.937 58 V CB 3.071 34.938 31.823 0.073 0.000 1.013 58 V HN 0.140 8.365 8.190 0.059 0.000 0.430 59 S N 5.223 120.953 115.700 0.049 0.000 2.546 59 S HA 0.403 4.893 4.470 0.033 0.000 0.274 59 S C -2.193 172.436 174.600 0.048 0.000 1.121 59 S CA -0.948 57.275 58.200 0.039 0.000 0.887 59 S CB 1.944 65.162 63.200 0.031 0.000 1.094 59 S HN 0.257 8.604 8.310 0.061 0.000 0.474 60 I N 3.183 123.784 120.570 0.052 0.000 2.436 60 I HA 0.214 4.441 4.170 0.095 0.000 0.289 60 I C -1.315 174.864 176.117 0.103 0.000 1.010 60 I CA -0.801 60.550 61.300 0.086 0.000 1.098 60 I CB 2.042 40.089 38.000 0.078 0.000 1.266 60 I HN 0.242 8.478 8.210 0.043 0.000 0.434 61 Q N 6.561 126.432 119.800 0.118 0.000 2.375 61 Q HA 0.280 4.661 4.340 0.068 0.000 0.271 61 Q C -1.868 174.164 176.000 0.054 0.000 1.074 61 Q CA -1.354 54.495 55.803 0.075 0.000 0.808 61 Q CB 4.448 33.207 28.738 0.035 0.000 1.327 61 Q HN -0.014 8.336 8.270 0.132 0.000 0.441 62 N N 3.414 122.100 118.700 -0.024 0.000 2.495 62 N HA 0.358 4.978 4.740 -0.420 -0.132 0.280 62 N C -1.160 174.249 175.510 -0.167 0.000 1.168 62 N CA -0.352 52.575 53.050 -0.204 0.000 0.978 62 N CB 1.641 40.023 38.487 -0.176 0.000 1.191 62 N HN 0.334 8.715 8.380 0.000 0.000 0.497 63 N N 2.269 120.830 118.700 -0.232 0.000 2.262 63 N HA 0.312 4.994 4.740 -0.097 0.000 0.295 63 N C -0.395 175.039 175.510 -0.127 0.000 1.161 63 N CA -0.736 52.230 53.050 -0.139 0.000 0.767 63 N CB 3.295 41.714 38.487 -0.113 0.000 1.499 63 N HN -0.117 8.037 8.380 -0.377 0.000 0.476 64 K N 0.687 121.039 120.400 -0.079 0.000 2.442 64 K HA -0.222 4.061 4.320 -0.062 0.000 0.198 64 K C 0.137 176.702 176.600 -0.058 0.000 1.044 64 K CA 2.427 58.677 56.287 -0.061 0.000 0.948 64 K CB -0.197 32.279 32.500 -0.040 0.000 0.762 64 K HN 0.455 8.666 8.250 -0.066 0.000 0.472 65 D N -3.226 117.134 120.400 -0.066 0.000 2.340 65 D HA 0.035 4.651 4.640 -0.039 0.000 0.220 65 D C 0.163 176.426 176.300 -0.063 0.000 1.039 65 D CA -0.881 53.088 54.000 -0.053 0.000 0.866 65 D CB -0.053 40.721 40.800 -0.043 0.000 0.913 65 D HN -0.097 8.155 8.370 -0.077 0.072 0.523 66 G N -0.750 107.989 108.800 -0.103 0.000 2.143 66 G HA2 -0.352 3.520 3.960 -0.147 0.000 0.248 66 G HA3 -0.352 3.578 3.960 -0.049 0.000 0.248 66 G C -1.257 173.550 174.900 -0.156 0.000 0.991 66 G CA 0.534 45.566 45.100 -0.114 0.000 0.689 66 G HN 0.039 8.067 8.290 -0.119 0.191 0.522 67 T N -3.999 110.436 114.554 -0.198 0.000 2.937 67 T HA 0.625 5.118 4.350 0.027 -0.127 0.283 67 T C -1.656 172.843 174.700 -0.334 0.000 1.012 67 T CA -2.930 59.095 62.100 -0.124 0.000 0.997 67 T CB 2.711 71.562 68.868 -0.029 0.000 1.136 67 T HN -1.034 7.053 8.240 -0.181 0.045 0.551 68 Y N -2.230 118.085 120.300 0.026 0.000 2.391 68 Y HA 0.458 5.229 4.550 0.029 -0.204 0.341 68 Y C -0.890 175.024 175.900 0.022 0.000 0.965 68 Y CA -1.657 56.463 58.100 0.032 0.000 1.067 68 Y CB 3.764 42.257 38.460 0.054 0.000 1.199 68 Y HN -0.343 8.089 8.280 0.253 0.000 0.450 69 A N 3.900 126.802 122.820 0.137 0.000 2.621 69 A HA 0.604 5.124 4.320 0.077 -0.154 0.329 69 A C -1.299 176.339 177.584 0.091 0.000 1.458 69 A CA -1.580 50.508 52.037 0.084 0.000 1.052 69 A CB 0.471 19.494 19.000 0.038 0.000 1.142 69 A HN 1.093 9.199 8.150 0.116 0.114 0.523 70 V N 7.739 127.712 119.914 0.097 0.000 2.465 70 V HA 0.756 5.147 4.120 0.081 -0.223 0.279 70 V C -0.539 175.603 176.094 0.079 0.000 1.045 70 V CA -0.840 61.513 62.300 0.089 0.000 0.938 70 V CB 1.003 32.881 31.823 0.091 0.000 0.986 70 V HN 0.125 8.378 8.190 0.104 0.000 0.467 71 T N 6.944 121.538 114.554 0.067 0.000 2.900 71 T HA 0.594 5.226 4.350 -0.005 -0.284 0.295 71 T C -1.621 173.126 174.700 0.078 0.000 1.044 71 T CA -1.741 60.372 62.100 0.021 0.000 0.995 71 T CB 3.367 72.214 68.868 -0.035 0.000 1.072 71 T HN -0.109 8.171 8.240 0.067 0.000 0.473 72 Y N 0.550 120.832 120.300 -0.031 0.000 2.396 72 Y HA 0.824 5.607 4.550 -0.029 -0.251 0.332 72 Y C -2.271 173.581 175.900 -0.080 0.000 1.034 72 Y CA -2.560 55.511 58.100 -0.050 0.000 1.057 72 Y CB 2.271 40.694 38.460 -0.062 0.000 1.220 72 Y HN 0.165 8.328 8.280 -0.334 -0.083 0.440 73 V N 6.131 126.066 119.914 0.036 0.000 2.294 73 V HA 0.625 4.878 4.120 -0.154 -0.226 0.272 73 V C -1.481 174.652 176.094 0.065 0.000 1.027 73 V CA -4.379 57.904 62.300 -0.027 0.000 0.823 73 V CB 1.188 32.998 31.823 -0.021 0.000 1.030 73 V HN 0.289 8.540 8.190 0.103 0.000 0.457 74 P HA 0.187 4.659 4.420 0.087 0.000 0.269 74 P C -0.010 177.365 177.300 0.125 0.000 1.252 74 P CA -0.321 62.805 63.100 0.042 0.000 0.780 74 P CB 0.249 31.857 31.700 -0.152 0.000 0.829 75 L N 2.222 123.549 121.223 0.173 0.000 2.156 75 L HA -0.045 4.349 4.340 0.090 0.000 0.208 75 L C 0.797 177.749 176.870 0.136 0.000 1.095 75 L CA 1.426 56.342 54.840 0.127 0.000 0.770 75 L CB 0.148 42.273 42.059 0.110 0.000 0.914 75 L HN 0.488 8.850 8.230 0.218 0.000 0.439 76 T N -1.658 113.018 114.554 0.204 0.000 2.861 76 T HA 0.135 4.558 4.350 0.122 0.000 0.287 76 T C -1.738 173.111 174.700 0.248 0.000 1.003 76 T CA -1.674 60.525 62.100 0.166 0.000 0.977 76 T CB 1.966 70.895 68.868 0.100 0.000 0.996 76 T HN -0.838 7.566 8.240 0.300 0.016 0.448 77 A N 5.636 128.562 122.820 0.177 0.000 2.406 77 A HA -0.149 4.337 4.320 0.276 0.000 0.243 77 A C -0.893 176.788 177.584 0.162 0.000 1.082 77 A CA 0.594 52.750 52.037 0.198 0.000 0.786 77 A CB 0.487 19.561 19.000 0.122 0.000 1.029 77 A HN 0.314 8.539 8.150 0.124 0.000 0.495 78 G N 0.444 109.353 108.800 0.181 0.000 2.351 78 G HA2 -0.079 3.918 3.960 0.061 0.000 0.353 78 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.353 78 G C -1.606 173.355 174.900 0.102 0.000 1.358 78 G CA -0.724 44.421 45.100 0.076 0.000 0.995 78 G HN -0.475 7.956 8.290 0.234 0.000 0.611 79 M N 1.325 120.933 119.600 0.013 0.000 2.268 79 M HA -0.019 4.525 4.480 0.106 0.000 0.349 79 M C -0.760 175.507 176.300 -0.055 0.000 1.485 79 M CA -0.419 54.899 55.300 0.029 0.000 1.094 79 M CB -1.447 31.153 32.600 -0.001 0.000 1.843 79 M HN 0.139 8.420 8.290 -0.015 0.000 0.460 80 Y N 4.417 124.706 120.300 -0.018 0.000 2.457 80 Y HA 0.143 4.776 4.550 -0.040 -0.106 0.333 80 Y C -0.097 175.770 175.900 -0.054 0.000 1.119 80 Y CA -0.569 57.499 58.100 -0.052 0.000 1.143 80 Y CB 3.646 42.037 38.460 -0.115 0.000 1.230 80 Y HN 0.198 8.631 8.280 0.255 0.000 0.469 81 T N 4.815 119.424 114.554 0.093 0.000 3.060 81 T HA 0.235 4.620 4.350 0.058 0.000 0.367 81 T C -0.950 173.800 174.700 0.083 0.000 1.229 81 T CA -0.261 61.876 62.100 0.062 0.000 1.104 81 T CB -0.130 68.754 68.868 0.027 0.000 1.083 81 T HN 0.493 8.681 8.240 0.087 0.105 0.524 82 L N 8.340 129.624 121.223 0.101 0.000 2.410 82 L HA -0.035 4.362 4.340 0.095 0.000 0.273 82 L C -0.756 176.297 176.870 0.306 0.000 1.144 82 L CA 0.298 55.250 54.840 0.186 0.000 0.863 82 L CB -0.272 41.960 42.059 0.289 0.000 1.140 82 L HN -0.188 8.088 8.230 0.078 0.000 0.463 83 T N 5.966 120.614 114.554 0.156 0.000 2.934 83 T HA 0.246 4.714 4.350 0.197 0.000 0.328 83 T C -1.776 172.827 174.700 -0.163 0.000 1.068 83 T CA -0.586 61.560 62.100 0.077 0.000 1.018 83 T CB 0.995 69.887 68.868 0.039 0.000 1.009 83 T HN -0.023 8.261 8.240 0.074 0.000 0.471 84 M N 8.069 127.405 119.600 -0.439 0.000 2.404 84 M HA 0.513 4.873 4.480 -0.506 -0.183 0.338 84 M C -1.818 174.331 176.300 -0.253 0.000 1.150 84 M CA -0.875 54.017 55.300 -0.681 0.000 1.016 84 M CB 3.444 34.993 32.600 -1.753 0.000 1.672 84 M HN 0.614 8.776 8.290 -0.214 0.000 0.448 85 K N 3.548 123.853 120.400 -0.158 0.000 2.535 85 K HA 0.341 4.800 4.320 0.026 -0.123 0.250 85 K C -2.233 174.383 176.600 0.027 0.000 0.948 85 K CA -0.454 55.818 56.287 -0.025 0.000 0.796 85 K CB 3.847 36.331 32.500 -0.026 0.000 1.216 85 K HN 0.708 8.839 8.250 -0.199 0.000 0.432 86 Y N 4.705 125.002 120.300 -0.005 0.000 2.356 86 Y HA 0.094 4.779 4.550 -0.028 -0.152 0.334 86 Y C 0.793 176.839 175.900 0.243 0.000 0.958 86 Y CA -1.010 57.118 58.100 0.047 0.000 1.196 86 Y CB 2.526 40.996 38.460 0.017 0.000 1.137 86 Y HN 0.637 9.051 8.280 0.223 0.000 0.485 87 G N 8.813 117.543 108.800 -0.116 0.000 2.179 87 G HA2 -0.494 3.284 3.960 -0.302 0.000 0.257 87 G HA3 -0.494 3.426 3.960 -0.067 0.000 0.257 87 G C -0.011 174.817 174.900 -0.120 0.000 1.010 87 G CA 0.565 45.578 45.100 -0.145 0.000 0.736 87 G HN 1.107 9.063 8.290 -0.385 0.104 0.513 88 G N -2.454 106.328 108.800 -0.029 0.000 2.157 88 G HA2 -0.489 3.454 3.960 -0.028 0.000 0.248 88 G HA3 -0.489 3.436 3.960 -0.059 0.000 0.248 88 G C -1.039 173.901 174.900 0.066 0.000 0.979 88 G CA -0.256 44.834 45.100 -0.015 0.000 0.650 88 G HN 0.435 8.668 8.290 -0.030 0.039 0.529 89 E N -0.648 119.656 120.200 0.172 0.000 2.234 89 E HA 0.309 4.737 4.350 0.130 0.000 0.266 89 E C -0.882 175.813 176.600 0.157 0.000 0.877 89 E CA -1.976 54.539 56.400 0.192 0.000 0.758 89 E CB 2.660 32.549 29.700 0.315 0.000 1.170 89 E HN -0.600 7.717 8.360 0.226 0.178 0.415 90 L N 3.456 124.746 121.223 0.111 0.000 2.499 90 L HA -0.054 4.513 4.340 0.089 -0.173 0.281 90 L C 0.462 177.405 176.870 0.123 0.000 1.234 90 L CA 0.908 55.811 54.840 0.105 0.000 0.839 90 L CB 0.532 42.648 42.059 0.096 0.000 1.104 90 L HN 0.423 8.711 8.230 0.097 0.000 0.500 91 V N -2.347 117.664 119.914 0.161 0.000 2.973 91 V HA 0.530 4.720 4.120 0.117 0.000 0.314 91 V C -0.346 175.875 176.094 0.212 0.000 1.066 91 V CA -3.850 58.562 62.300 0.187 0.000 1.021 91 V CB -0.241 31.728 31.823 0.244 0.000 1.076 91 V HN -0.264 8.030 8.190 0.173 0.000 0.462 92 P HA -0.006 4.433 4.420 0.031 0.000 0.239 92 P C -1.005 176.284 177.300 -0.019 0.000 1.184 92 P CA 1.535 64.677 63.100 0.072 0.000 0.760 92 P CB -0.186 31.544 31.700 0.051 0.000 0.884 93 H N -3.933 115.192 119.070 0.092 0.000 2.662 93 H HA 0.190 4.637 4.556 -0.181 0.000 0.268 93 H C -1.790 173.225 175.328 -0.521 0.000 1.152 93 H CA -0.113 55.854 56.048 -0.135 0.000 1.072 93 H CB 0.904 30.612 29.762 -0.090 0.000 1.660 93 H HN -0.182 8.241 8.280 0.431 0.115 0.584 94 F N -1.648 118.345 119.950 0.072 0.000 2.678 94 F HA 0.209 4.848 4.527 0.039 -0.088 0.308 94 F C -2.651 173.163 175.800 0.024 0.000 1.118 94 F CA -2.412 55.616 58.000 0.047 0.000 0.959 94 F CB 1.522 40.554 39.000 0.055 0.000 1.305 94 F HN -0.630 7.742 8.300 0.231 0.067 0.443 95 P HA 0.242 5.078 4.420 0.385 -0.185 0.272 95 P C -1.884 175.432 177.300 0.026 0.000 1.223 95 P CA -0.844 62.373 63.100 0.195 0.000 0.784 95 P CB 0.777 32.548 31.700 0.119 0.000 0.923 96 A N 2.301 125.107 122.820 -0.023 0.000 2.385 96 A HA 0.407 4.659 4.320 -0.114 0.000 0.290 96 A C -1.628 175.930 177.584 -0.045 0.000 1.094 96 A CA -0.860 51.097 52.037 -0.134 0.000 0.729 96 A CB 2.403 21.178 19.000 -0.374 0.000 1.194 96 A HN 0.097 8.314 8.150 0.112 0.000 0.442 97 R N 4.821 125.308 120.500 -0.022 0.000 2.490 97 R HA 0.513 5.065 4.340 0.029 -0.195 0.280 97 R C -0.481 175.830 176.300 0.019 0.000 1.077 97 R CA -0.641 55.466 56.100 0.011 0.000 1.065 97 R CB 0.556 30.863 30.300 0.012 0.000 1.003 97 R HN 0.154 8.405 8.270 -0.032 0.000 0.470 98 V N 2.178 122.124 119.914 0.054 0.000 2.711 98 V HA 0.151 4.312 4.120 0.067 0.000 0.304 98 V C -1.233 174.936 176.094 0.126 0.000 1.097 98 V CA -1.441 60.905 62.300 0.077 0.000 0.906 98 V CB 3.643 35.505 31.823 0.065 0.000 1.015 98 V HN -0.048 8.188 8.190 0.075 0.000 0.427 99 K N 7.498 127.970 120.400 0.120 0.000 2.312 99 K HA -0.027 4.377 4.320 0.140 0.000 0.287 99 K C -1.255 175.443 176.600 0.164 0.000 1.062 99 K CA 0.069 56.435 56.287 0.131 0.000 0.934 99 K CB 0.512 33.067 32.500 0.091 0.000 1.027 99 K HN 0.351 8.664 8.250 0.104 0.000 0.478 100 V N 7.521 127.552 119.914 0.196 0.000 2.435 100 V HA 0.471 4.896 4.120 0.180 -0.196 0.290 100 V C -0.076 176.108 176.094 0.150 0.000 1.030 100 V CA -1.996 60.418 62.300 0.190 0.000 0.881 100 V CB 1.123 33.080 31.823 0.225 0.000 0.983 100 V HN -0.177 8.146 8.190 0.223 0.000 0.445 101 E N 7.055 127.326 120.200 0.118 0.000 2.283 101 E HA 0.489 4.886 4.350 0.079 0.000 0.267 101 E C -2.022 174.626 176.600 0.080 0.000 1.045 101 E CA -3.047 53.403 56.400 0.084 0.000 0.884 101 E CB 1.044 30.778 29.700 0.057 0.000 1.106 101 E HN 0.235 8.672 8.360 0.127 0.000 0.408 102 P HA 0.068 4.528 4.420 0.067 0.000 0.272 102 P C -1.669 175.657 177.300 0.045 0.000 1.240 102 P CA -0.374 62.760 63.100 0.056 0.000 0.791 102 P CB 0.772 32.499 31.700 0.044 0.000 0.978 103 A N 0.207 123.051 122.820 0.040 0.000 2.797 103 A HA 0.052 4.390 4.320 0.029 0.000 0.287 103 A C -0.950 176.648 177.584 0.024 0.000 1.369 103 A CA -0.428 51.627 52.037 0.030 0.000 0.968 103 A CB -0.827 18.190 19.000 0.028 0.000 1.069 103 A HN 0.164 8.341 8.150 0.044 0.000 0.571 104 V N 0.423 120.351 119.914 0.023 0.000 2.488 104 V HA -0.109 4.022 4.120 0.017 0.000 0.277 104 V C -0.807 175.295 176.094 0.014 0.000 1.046 104 V CA 0.410 62.720 62.300 0.018 0.000 0.986 104 V CB 0.711 32.544 31.823 0.018 0.000 0.989 104 V HN -0.497 7.609 8.190 0.026 0.100 0.475 105 D N 6.662 127.069 120.400 0.011 0.000 2.278 105 D HA 0.327 4.972 4.640 0.008 0.000 0.245 105 D C 0.066 176.371 176.300 0.007 0.000 1.052 105 D CA -0.423 53.582 54.000 0.009 0.000 0.834 105 D CB 2.094 42.899 40.800 0.008 0.000 1.194 105 D HN 0.211 8.588 8.370 0.012 0.000 0.481 106 T N 2.816 117.373 114.554 0.006 0.000 2.708 106 T HA -0.187 4.166 4.350 0.005 0.000 0.266 106 T C 0.063 174.766 174.700 0.004 0.000 1.037 106 T CA 1.653 63.756 62.100 0.005 0.000 1.146 106 T CB 0.502 69.372 68.868 0.004 0.000 0.865 106 T HN 0.090 8.333 8.240 0.005 0.000 0.435 107 S N 0.459 116.161 115.700 0.004 0.000 2.586 107 S HA 0.119 4.591 4.470 0.003 0.000 0.274 107 S C -0.648 173.954 174.600 0.004 0.000 1.281 107 S CA -0.352 57.850 58.200 0.003 0.000 1.035 107 S CB 0.929 64.130 63.200 0.003 0.000 0.962 107 S HN -0.520 7.792 8.310 0.004 0.000 0.512 108 S N 2.952 118.654 115.700 0.004 0.000 2.718 108 S HA 0.252 4.724 4.470 0.004 0.000 0.300 108 S C -0.270 174.332 174.600 0.003 0.000 1.117 108 S CA 0.147 58.350 58.200 0.004 0.000 1.002 108 S CB 1.366 64.568 63.200 0.004 0.000 1.092 108 S HN 0.187 8.499 8.310 0.003 0.000 0.542 109 G N 0.535 109.337 108.800 0.003 0.000 2.753 109 G HA2 0.158 4.119 3.960 0.002 0.000 0.303 109 G HA3 0.158 4.119 3.960 0.003 0.000 0.303 109 G C -2.867 172.035 174.900 0.003 0.000 1.242 109 G CA -0.027 45.075 45.100 0.003 0.000 0.810 109 G HN 0.003 8.295 8.290 0.004 0.000 0.515 110 P HA 0.057 4.479 4.420 0.002 0.000 0.269 110 P C -1.204 176.097 177.300 0.003 0.000 1.263 110 P CA -0.014 63.088 63.100 0.002 0.000 0.813 110 P CB 0.097 31.799 31.700 0.002 0.000 0.868 111 S N 2.497 118.198 115.700 0.003 0.000 2.452 111 S HA 0.105 4.577 4.470 0.004 0.000 0.284 111 S C 1.352 175.954 174.600 0.003 0.000 1.171 111 S CA -1.064 57.138 58.200 0.004 0.000 1.064 111 S CB 1.091 64.294 63.200 0.004 0.000 0.967 111 S HN -0.009 8.303 8.310 0.003 0.000 0.484 112 S N 6.376 122.078 115.700 0.003 0.000 2.372 112 S HA -0.263 4.209 4.470 0.003 0.000 0.227 112 S C 0.854 175.456 174.600 0.003 0.000 1.044 112 S CA 0.682 58.883 58.200 0.003 0.000 1.050 112 S CB 0.325 63.527 63.200 0.003 0.000 0.901 112 S HN 0.594 8.906 8.310 0.003 0.000 0.447 113 G N 0.000 108.802 108.800 0.004 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 113 G CA 0.000 45.103 45.100 0.004 0.000 0.502 113 G HN 0.000 8.289 8.290 0.004 0.004 0.925