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 2coc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLL CGPLRLSESG ETWSEVWAAI PMSDPQVLHL QGGSQDGRLP DATA SEQUENCE RTIPLPSCKL SVPDPEERLD SGHVWKLQWA KQSWYLSASS AELQQQWLET DATA SEQUENCE LSTAAHSGPS SG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 1.602 117.300 115.700 -0.003 0.000 2.372 2 S HA -0.251 4.209 4.470 -0.018 0.000 0.227 2 S C 0.931 175.526 174.600 -0.008 0.000 1.044 2 S CA 1.533 59.727 58.200 -0.009 0.000 1.050 2 S CB 0.385 63.583 63.200 -0.004 0.000 0.901 2 S HN 0.162 8.474 8.310 0.003 0.000 0.447 3 S N 2.263 117.965 115.700 0.003 0.000 2.498 3 S HA -0.023 4.448 4.470 0.001 0.000 0.314 3 S C -0.775 173.829 174.600 0.007 0.000 1.141 3 S CA -0.363 57.841 58.200 0.007 0.000 1.087 3 S CB 0.112 63.323 63.200 0.018 0.000 1.178 3 S HN -0.456 7.857 8.310 0.010 0.004 0.533 4 G N 2.623 111.418 108.800 -0.009 0.000 2.313 4 G HA2 -0.042 3.903 3.960 -0.026 0.000 0.250 4 G HA3 -0.042 3.900 3.960 -0.031 0.000 0.250 4 G C -0.627 174.275 174.900 0.002 0.000 1.281 4 G CA -0.141 44.949 45.100 -0.018 0.000 0.917 4 G HN -0.233 8.048 8.290 -0.014 0.000 0.501 5 S N 1.740 117.451 115.700 0.019 0.000 2.549 5 S HA -0.019 4.481 4.470 0.050 0.000 0.279 5 S C -0.238 174.377 174.600 0.026 0.000 1.321 5 S CA 0.701 58.930 58.200 0.048 0.000 1.054 5 S CB 0.847 64.112 63.200 0.110 0.000 0.899 5 S HN 0.078 8.394 8.310 0.010 0.000 0.497 6 S N 3.698 119.413 115.700 0.025 0.000 2.545 6 S HA 0.080 4.551 4.470 0.001 0.000 0.275 6 S C 1.216 175.827 174.600 0.018 0.000 1.299 6 S CA 0.332 58.539 58.200 0.012 0.000 1.048 6 S CB 0.727 63.931 63.200 0.008 0.000 0.938 6 S HN -0.023 8.306 8.310 0.031 0.000 0.496 7 G N 3.616 112.419 108.800 0.006 0.000 3.050 7 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.234 7 G HA3 -0.236 3.735 3.960 0.017 0.000 0.234 7 G C -0.883 174.018 174.900 0.001 0.000 1.521 7 G CA -0.534 44.570 45.100 0.006 0.000 1.090 7 G HN 0.170 8.458 8.290 -0.003 0.000 0.556 8 S N 3.298 119.008 115.700 0.017 0.000 2.643 8 S HA -0.390 4.121 4.470 -0.010 -0.047 0.310 8 S C 1.102 175.686 174.600 -0.025 0.000 1.253 8 S CA 0.635 58.840 58.200 0.007 0.000 1.047 8 S CB 0.363 63.597 63.200 0.057 0.000 0.767 8 S HN -0.060 8.272 8.310 0.037 0.000 0.498 9 L N 2.272 123.465 121.223 -0.049 0.000 1.990 9 L HA -0.304 3.993 4.340 -0.072 0.000 0.213 9 L C 0.261 177.051 176.870 -0.133 0.000 1.072 9 L CA 2.358 57.149 54.840 -0.081 0.000 0.755 9 L CB 0.541 42.551 42.059 -0.082 0.000 0.889 9 L HN 0.057 8.261 8.230 -0.043 0.000 0.432 10 L N -5.502 115.623 121.223 -0.164 0.000 2.482 10 L HA 0.316 4.476 4.340 -0.301 0.000 0.263 10 L C -2.428 174.285 176.870 -0.262 0.000 0.957 10 L CA -0.335 54.310 54.840 -0.324 0.000 0.836 10 L CB 2.240 43.958 42.059 -0.568 0.000 1.324 10 L HN -0.541 7.624 8.230 -0.109 0.000 0.406 11 C N 0.019 119.161 119.300 -0.264 0.000 3.332 11 C HA 1.117 5.776 4.460 -0.001 -0.199 0.329 11 C C -1.199 173.651 174.990 -0.234 0.000 1.434 11 C CA -2.375 56.558 59.018 -0.142 0.000 1.314 11 C CB 4.252 32.031 27.740 0.065 0.000 1.664 11 C HN 0.159 8.206 8.230 -0.305 0.000 0.457 12 G N -1.767 106.630 108.800 -0.672 0.000 2.307 12 G HA2 -0.061 3.531 3.960 -0.614 0.000 0.348 12 G HA3 -0.061 3.822 3.960 -0.129 0.000 0.348 12 G C -3.412 171.118 174.900 -0.616 0.000 1.603 12 G CA -0.065 44.694 45.100 -0.568 0.000 0.961 12 G HN -0.087 7.427 8.290 -1.294 0.000 0.686 13 P HA -0.128 4.333 4.420 0.068 0.000 0.260 13 P C -1.567 175.697 177.300 -0.061 0.000 1.172 13 P CA 0.556 63.635 63.100 -0.036 0.000 0.760 13 P CB 0.035 31.816 31.700 0.135 0.000 0.773 14 L N 4.143 125.310 121.223 -0.093 0.000 2.415 14 L HA 0.333 4.596 4.340 -0.129 0.000 0.256 14 L C -2.101 174.718 176.870 -0.084 0.000 1.010 14 L CA -1.182 53.564 54.840 -0.157 0.000 0.826 14 L CB 5.277 47.115 42.059 -0.368 0.000 1.405 14 L HN 0.371 8.573 8.230 -0.048 0.000 0.410 15 R N -0.693 119.759 120.500 -0.079 0.000 2.787 15 R HA 0.857 5.374 4.340 0.051 -0.147 0.271 15 R C -1.682 174.655 176.300 0.062 0.000 0.993 15 R CA -1.706 54.419 56.100 0.043 0.000 0.993 15 R CB 2.740 33.115 30.300 0.125 0.000 1.155 15 R HN -0.133 8.052 8.270 -0.142 0.000 0.486 16 L N -0.270 121.027 121.223 0.122 0.000 2.388 16 L HA 1.099 5.759 4.340 0.081 -0.271 0.264 16 L C -1.774 175.152 176.870 0.093 0.000 0.998 16 L CA -1.357 53.533 54.840 0.084 0.000 0.817 16 L CB 4.886 46.901 42.059 -0.073 0.000 1.338 16 L HN 0.231 8.549 8.230 0.146 0.000 0.414 17 S N 0.498 116.210 115.700 0.020 0.000 2.537 17 S HA 0.399 4.934 4.470 -0.182 -0.174 0.271 17 S C -2.041 172.456 174.600 -0.172 0.000 1.148 17 S CA -1.325 56.665 58.200 -0.349 0.000 0.868 17 S CB 1.781 64.023 63.200 -1.596 0.000 1.115 17 S HN -0.129 8.291 8.310 0.182 0.000 0.461 18 E N 5.904 125.905 120.200 -0.331 0.000 2.115 18 E HA 0.187 4.207 4.350 -0.550 0.000 0.282 18 E C -0.315 176.022 176.600 -0.439 0.000 0.987 18 E CA -0.874 55.233 56.400 -0.489 0.000 0.797 18 E CB 0.807 30.148 29.700 -0.598 0.000 1.086 18 E HN 0.330 8.494 8.360 -0.327 0.000 0.397 19 S N 4.732 120.233 115.700 -0.331 0.000 3.521 19 S HA -0.316 4.090 4.470 -0.106 0.000 0.362 19 S C -0.209 174.053 174.600 -0.563 0.000 1.044 19 S CA 0.622 58.635 58.200 -0.312 0.000 1.091 19 S CB -0.266 62.802 63.200 -0.221 0.000 0.908 19 S HN 0.764 8.968 8.310 -0.177 0.000 0.473 20 G N -2.599 105.612 108.800 -0.982 0.000 2.372 20 G HA2 -0.281 2.916 3.960 -1.272 0.000 0.297 20 G HA3 -0.281 3.239 3.960 -0.734 0.000 0.297 20 G C -0.794 173.803 174.900 -0.506 0.000 1.005 20 G CA 0.960 45.524 45.100 -0.893 0.000 1.173 20 G HN 0.079 7.671 8.290 -1.135 0.017 0.511 21 E N -0.194 119.680 120.200 -0.543 0.000 2.629 21 E HA 0.033 4.260 4.350 -0.203 0.000 0.197 21 E C -0.932 175.510 176.600 -0.263 0.000 0.955 21 E CA 0.322 56.540 56.400 -0.304 0.000 1.191 21 E CB 2.534 32.087 29.700 -0.246 0.000 1.175 21 E HN -0.300 7.636 8.360 -0.705 0.000 0.501 22 T N 0.851 115.196 114.554 -0.347 0.000 2.890 22 T HA 0.296 4.609 4.350 -0.061 0.000 0.295 22 T C -1.760 172.796 174.700 -0.239 0.000 0.993 22 T CA -0.954 61.036 62.100 -0.183 0.000 0.979 22 T CB 0.979 69.801 68.868 -0.077 0.000 0.967 22 T HN -0.585 7.402 8.240 -0.422 0.000 0.441 23 W N 7.764 129.060 121.300 -0.006 0.000 2.365 23 W HA 0.510 5.395 4.660 0.020 -0.212 0.316 23 W C -0.376 176.151 176.519 0.013 0.000 1.164 23 W CA -1.100 56.246 57.345 0.003 0.000 1.204 23 W CB 1.036 30.484 29.460 -0.019 0.000 1.213 23 W HN 0.328 8.670 8.180 0.271 0.000 0.539 24 S N 1.221 117.057 115.700 0.226 0.000 2.570 24 S HA 0.384 4.933 4.470 0.133 0.000 0.286 24 S C -1.596 173.075 174.600 0.119 0.000 1.099 24 S CA -1.527 56.756 58.200 0.138 0.000 0.913 24 S CB 3.548 66.801 63.200 0.088 0.000 1.085 24 S HN 0.514 8.965 8.310 0.235 0.000 0.480 25 E N 2.893 123.148 120.200 0.091 0.000 2.194 25 E HA -0.003 4.396 4.350 0.082 0.000 0.284 25 E C -0.807 175.841 176.600 0.080 0.000 1.035 25 E CA -0.390 56.060 56.400 0.083 0.000 0.836 25 E CB 0.026 29.775 29.700 0.081 0.000 1.070 25 E HN 0.234 8.645 8.360 0.085 0.000 0.401 26 V N -3.117 116.846 119.914 0.080 0.000 3.165 26 V HA 0.522 4.772 4.120 0.119 -0.058 0.309 26 V C -2.571 173.630 176.094 0.178 0.000 1.267 26 V CA -2.696 59.664 62.300 0.099 0.000 1.067 26 V CB 3.859 35.695 31.823 0.022 0.000 1.082 26 V HN 0.538 8.767 8.190 0.066 0.000 0.451 27 W N 0.969 122.270 121.300 0.002 0.000 2.471 27 W HA 0.331 5.021 4.660 0.050 0.000 0.318 27 W C -2.635 173.910 176.519 0.042 0.000 1.034 27 W CA -1.775 55.592 57.345 0.036 0.000 1.224 27 W CB 3.382 32.872 29.460 0.049 0.000 1.335 27 W HN 0.711 8.940 8.180 0.265 0.110 0.452 28 A N 8.053 130.606 122.820 -0.446 0.000 2.292 28 A HA 0.834 5.246 4.320 -0.089 -0.145 0.319 28 A C -2.700 174.800 177.584 -0.140 0.000 1.206 28 A CA -1.425 50.460 52.037 -0.254 0.000 0.835 28 A CB 2.514 21.234 19.000 -0.468 0.000 1.164 28 A HN -0.103 7.656 8.150 -0.652 0.000 0.505 29 A N 2.924 125.824 122.820 0.132 0.000 2.540 29 A HA 0.959 5.636 4.320 0.196 -0.240 0.297 29 A C -2.456 175.233 177.584 0.175 0.000 1.056 29 A CA -0.572 51.584 52.037 0.198 0.000 0.700 29 A CB 3.320 22.518 19.000 0.330 0.000 1.280 29 A HN 0.076 8.321 8.150 0.158 0.000 0.398 30 I N 1.516 122.148 120.570 0.104 0.000 2.392 30 I HA 0.506 4.696 4.170 0.034 0.000 0.295 30 I C -1.953 174.132 176.117 -0.055 0.000 0.985 30 I CA -3.386 57.930 61.300 0.027 0.000 1.221 30 I CB 2.397 40.410 38.000 0.022 0.000 1.366 30 I HN 0.334 8.591 8.210 0.080 0.000 0.467 31 P HA 0.237 4.575 4.420 -0.137 0.000 0.280 31 P C 0.233 177.476 177.300 -0.094 0.000 1.300 31 P CA -0.796 62.198 63.100 -0.178 0.000 0.785 31 P CB 0.376 31.863 31.700 -0.355 0.000 0.874 32 M N 4.616 124.179 119.600 -0.061 0.000 2.103 32 M HA -0.551 3.903 4.480 -0.043 0.000 0.255 32 M C 1.448 177.725 176.300 -0.038 0.000 1.074 32 M CA 3.674 58.948 55.300 -0.043 0.000 1.090 32 M CB -0.400 32.181 32.600 -0.032 0.000 1.325 32 M HN 0.379 8.636 8.290 -0.055 0.000 0.403 33 S N -2.748 112.928 115.700 -0.039 0.000 2.387 33 S HA -0.186 4.273 4.470 -0.018 0.000 0.230 33 S C -0.044 174.544 174.600 -0.021 0.000 1.035 33 S CA 1.897 60.082 58.200 -0.025 0.000 1.014 33 S CB 0.203 63.390 63.200 -0.022 0.000 0.836 33 S HN -0.245 8.035 8.310 -0.046 0.003 0.466 34 D N -1.806 118.575 120.400 -0.032 0.000 2.375 34 D HA 0.386 5.022 4.640 -0.006 0.000 0.259 34 D C -2.014 174.273 176.300 -0.021 0.000 1.235 34 D CA -2.219 51.772 54.000 -0.014 0.000 0.924 34 D CB 2.023 42.829 40.800 0.010 0.000 1.143 34 D HN -0.217 7.977 8.370 -0.055 0.143 0.529 35 P HA -0.030 4.371 4.420 -0.030 0.000 0.249 35 P C -1.039 176.250 177.300 -0.019 0.000 1.241 35 P CA 0.300 63.385 63.100 -0.025 0.000 0.781 35 P CB 0.854 32.537 31.700 -0.029 0.000 1.088 36 Q N -3.126 116.669 119.800 -0.008 0.000 2.186 36 Q HA 0.243 4.569 4.340 -0.024 0.000 0.241 36 Q C -1.763 174.234 176.000 -0.005 0.000 0.849 36 Q CA -0.703 55.093 55.803 -0.011 0.000 1.053 36 Q CB 0.026 28.762 28.738 -0.002 0.000 1.146 36 Q HN 0.036 8.197 8.270 -0.002 0.108 0.475 37 V N -0.905 119.017 119.914 0.014 0.000 3.000 37 V HA 0.509 4.864 4.120 -0.007 -0.240 0.300 37 V C -2.416 173.735 176.094 0.095 0.000 1.251 37 V CA -2.032 60.298 62.300 0.050 0.000 0.972 37 V CB 3.661 35.562 31.823 0.131 0.000 1.065 37 V HN -0.740 7.376 8.190 0.011 0.081 0.431 38 L N 7.647 128.918 121.223 0.081 0.000 2.301 38 L HA 0.385 4.815 4.340 0.150 0.000 0.278 38 L C -1.417 175.555 176.870 0.169 0.000 1.022 38 L CA -1.269 53.639 54.840 0.115 0.000 0.854 38 L CB 1.446 43.528 42.059 0.038 0.000 1.226 38 L HN 0.293 8.526 8.230 0.004 0.000 0.429 39 H N 5.606 124.695 119.070 0.033 0.000 2.615 39 H HA 0.593 5.423 4.556 0.020 -0.262 0.363 39 H C -0.591 174.761 175.328 0.040 0.000 1.148 39 H CA -0.594 55.479 56.048 0.041 0.000 1.401 39 H CB 2.080 31.886 29.762 0.074 0.000 1.461 39 H HN -0.228 8.256 8.280 0.341 0.000 0.588 40 L N 0.485 121.767 121.223 0.099 0.000 2.436 40 L HA 0.640 5.232 4.340 0.095 -0.195 0.268 40 L C -1.244 175.678 176.870 0.086 0.000 0.974 40 L CA -1.116 53.758 54.840 0.056 0.000 0.826 40 L CB 3.485 45.500 42.059 -0.074 0.000 1.291 40 L HN -0.284 7.963 8.230 0.029 0.000 0.406 41 Q N 2.400 122.299 119.800 0.165 0.000 2.325 41 Q HA 0.410 4.801 4.340 0.086 0.000 0.270 41 Q C -1.329 174.743 176.000 0.120 0.000 1.020 41 Q CA -1.439 54.451 55.803 0.144 0.000 0.785 41 Q CB 3.326 32.175 28.738 0.185 0.000 1.259 41 Q HN 0.650 8.948 8.270 0.228 0.109 0.452 42 G N 1.323 110.158 108.800 0.057 0.000 2.542 42 G HA2 0.573 4.576 3.960 0.072 0.000 0.311 42 G HA3 0.573 4.546 3.960 0.023 0.000 0.311 42 G C -1.095 173.825 174.900 0.033 0.000 1.298 42 G CA -0.841 44.287 45.100 0.046 0.000 0.973 42 G HN 0.277 8.589 8.290 0.037 0.000 0.487 43 G N 0.404 109.225 108.800 0.035 0.000 2.421 43 G HA2 -0.092 3.878 3.960 0.016 0.000 0.238 43 G HA3 -0.092 3.883 3.960 0.024 0.000 0.238 43 G C 0.973 175.884 174.900 0.019 0.000 1.544 43 G CA -0.551 44.563 45.100 0.023 0.000 1.044 43 G HN 0.301 8.619 8.290 0.047 0.000 0.537 44 S N 1.277 116.987 115.700 0.017 0.000 3.983 44 S HA 0.069 4.547 4.470 0.014 0.000 0.194 44 S C -0.528 174.084 174.600 0.020 0.000 1.464 44 S CA 0.777 58.986 58.200 0.016 0.000 1.021 44 S CB -0.983 62.225 63.200 0.013 0.000 1.424 44 S HN 0.112 8.432 8.310 0.017 0.000 0.473 45 Q N 0.408 120.222 119.800 0.023 0.000 2.462 45 Q HA 0.166 4.522 4.340 0.028 0.000 0.224 45 Q C -0.445 175.572 176.000 0.028 0.000 0.911 45 Q CA 0.654 56.474 55.803 0.028 0.000 0.925 45 Q CB 1.683 30.442 28.738 0.035 0.000 1.063 45 Q HN -0.153 8.058 8.270 0.022 0.072 0.572 46 D N -3.468 116.948 120.400 0.025 0.000 2.742 46 D HA 0.155 4.811 4.640 0.028 0.000 0.262 46 D C -0.591 175.721 176.300 0.021 0.000 1.240 46 D CA 0.391 54.408 54.000 0.029 0.000 0.752 46 D CB 1.395 42.223 40.800 0.048 0.000 1.290 46 D HN -0.472 7.910 8.370 0.020 0.000 0.420 47 G N -1.006 107.810 108.800 0.027 0.000 2.720 47 G HA2 0.034 3.998 3.960 0.008 0.000 0.204 47 G HA3 0.034 4.005 3.960 0.019 0.000 0.204 47 G C 0.344 175.263 174.900 0.031 0.000 1.113 47 G CA 0.485 45.596 45.100 0.020 0.000 0.805 47 G HN 0.070 8.381 8.290 0.034 0.000 0.536 48 R N -0.615 119.923 120.500 0.063 0.000 2.196 48 R HA -0.277 4.116 4.340 0.088 0.000 0.259 48 R C 0.228 176.605 176.300 0.129 0.000 1.154 48 R CA 0.869 57.036 56.100 0.112 0.000 0.976 48 R CB -0.477 29.918 30.300 0.157 0.000 0.888 48 R HN -0.138 8.167 8.270 0.059 0.000 0.453 49 L N -1.810 119.442 121.223 0.048 0.000 2.613 49 L HA -0.240 3.793 4.340 -0.513 0.000 0.304 49 L C -1.639 175.128 176.870 -0.172 0.000 1.266 49 L CA 0.174 54.879 54.840 -0.226 0.000 0.868 49 L CB -0.404 41.495 42.059 -0.267 0.000 1.111 49 L HN -0.409 7.846 8.230 0.061 0.012 0.515 50 P HA 0.119 4.547 4.420 0.013 0.000 0.279 50 P C -1.136 176.099 177.300 -0.109 0.000 1.239 50 P CA -0.625 62.418 63.100 -0.094 0.000 0.789 50 P CB 0.825 32.529 31.700 0.006 0.000 0.933 51 R N -0.900 119.561 120.500 -0.065 0.000 2.123 51 R HA 0.087 4.357 4.340 -0.116 0.000 0.209 51 R C -0.257 175.909 176.300 -0.223 0.000 1.078 51 R CA 1.436 57.460 56.100 -0.126 0.000 1.028 51 R CB 1.022 31.253 30.300 -0.114 0.000 0.939 51 R HN 0.269 8.527 8.270 -0.020 0.000 0.463 52 T N -4.040 110.425 114.554 -0.148 0.000 2.847 52 T HA 0.241 4.447 4.350 -0.240 0.000 0.291 52 T C -1.376 173.325 174.700 0.002 0.000 0.998 52 T CA -1.440 60.568 62.100 -0.155 0.000 0.967 52 T CB 1.525 70.297 68.868 -0.160 0.000 0.954 52 T HN -0.695 7.512 8.240 -0.054 0.000 0.441 53 I N 4.287 124.822 120.570 -0.058 0.000 2.339 53 I HA 0.400 4.513 4.170 -0.095 0.000 0.290 53 I C -1.958 174.002 176.117 -0.262 0.000 0.994 53 I CA -3.444 57.713 61.300 -0.238 0.000 1.191 53 I CB 1.857 39.542 38.000 -0.525 0.000 1.343 53 I HN -0.350 7.828 8.210 -0.054 0.000 0.458 54 P HA 0.304 4.813 4.420 -0.075 -0.134 0.260 54 P C 0.306 177.461 177.300 -0.242 0.000 1.651 54 P CA -0.973 62.036 63.100 -0.152 0.000 1.139 54 P CB -1.015 30.678 31.700 -0.012 0.000 1.756 55 L N 1.893 122.995 121.223 -0.203 0.000 2.021 55 L HA -0.312 3.872 4.340 -0.259 0.000 0.215 55 L C -0.055 176.740 176.870 -0.125 0.000 1.074 55 L CA 4.740 59.468 54.840 -0.187 0.000 0.760 55 L CB -3.403 38.578 42.059 -0.129 0.000 0.889 55 L HN -0.374 7.764 8.230 -0.153 0.000 0.433 56 P HA -0.209 4.372 4.420 0.001 -0.160 0.217 56 P C 0.286 177.597 177.300 0.019 0.000 1.148 56 P CA 2.020 65.114 63.100 -0.009 0.000 0.834 56 P CB -0.218 31.489 31.700 0.012 0.000 0.783 57 S N -3.772 111.932 115.700 0.007 0.000 2.624 57 S HA 0.220 4.741 4.470 0.084 0.000 0.246 57 S C -1.591 173.058 174.600 0.082 0.000 1.072 57 S CA -0.195 58.047 58.200 0.070 0.000 1.045 57 S CB 0.216 63.489 63.200 0.121 0.000 0.851 57 S HN -0.243 7.893 8.310 -0.036 0.152 0.480 58 C N -0.209 119.081 119.300 -0.017 0.000 2.455 58 C HA 0.152 4.706 4.460 0.158 0.000 0.320 58 C C -1.349 173.649 174.990 0.012 0.000 1.226 58 C CA -0.854 58.154 59.018 -0.018 0.000 1.569 58 C CB 2.907 30.471 27.740 -0.293 0.000 2.200 58 C HN 0.108 8.138 8.230 -0.051 0.169 0.491 59 K N 5.033 125.485 120.400 0.088 0.000 2.213 59 K HA 0.274 4.610 4.320 0.027 0.000 0.270 59 K C -1.353 175.282 176.600 0.058 0.000 1.002 59 K CA -0.964 55.361 56.287 0.064 0.000 0.868 59 K CB 1.361 33.916 32.500 0.092 0.000 1.093 59 K HN -0.116 8.234 8.250 0.167 0.000 0.454 60 L N 5.911 127.141 121.223 0.012 0.000 2.261 60 L HA 0.243 4.750 4.340 0.075 -0.122 0.289 60 L C -0.200 176.695 176.870 0.041 0.000 1.059 60 L CA -0.387 54.465 54.840 0.019 0.000 0.816 60 L CB 0.537 42.551 42.059 -0.076 0.000 1.191 60 L HN 0.473 8.690 8.230 -0.021 0.000 0.431 61 S N 6.856 122.601 115.700 0.075 0.000 2.605 61 S HA 0.236 4.741 4.470 0.057 0.000 0.308 61 S C -1.887 172.764 174.600 0.086 0.000 1.113 61 S CA -0.593 57.646 58.200 0.065 0.000 1.049 61 S CB 1.927 65.157 63.200 0.051 0.000 1.001 61 S HN 0.273 8.643 8.310 0.100 0.000 0.480 62 V N 7.748 127.721 119.914 0.100 0.000 2.488 62 V HA 0.080 4.310 4.120 0.183 0.000 0.277 62 V C -1.334 174.826 176.094 0.111 0.000 1.046 62 V CA -3.558 58.823 62.300 0.134 0.000 0.986 62 V CB -0.301 31.603 31.823 0.134 0.000 0.989 62 V HN 0.387 8.626 8.190 0.081 0.000 0.475 63 P HA 0.105 4.604 4.420 0.131 0.000 0.276 63 P C -0.814 176.566 177.300 0.133 0.000 1.244 63 P CA -0.862 62.331 63.100 0.154 0.000 0.801 63 P CB 0.936 32.803 31.700 0.277 0.000 1.006 64 D N 0.573 121.040 120.400 0.111 0.000 2.382 64 D HA 0.052 4.735 4.640 0.072 0.000 0.240 64 D C 0.377 176.722 176.300 0.075 0.000 1.146 64 D CA -0.422 53.626 54.000 0.080 0.000 0.897 64 D CB -0.138 40.700 40.800 0.063 0.000 1.197 64 D HN 0.157 8.595 8.370 0.114 0.000 0.432 65 P HA -0.045 4.389 4.420 0.023 0.000 0.227 65 P C 0.144 177.455 177.300 0.019 0.000 1.161 65 P CA 1.100 64.214 63.100 0.024 0.000 0.788 65 P CB 0.638 32.341 31.700 0.005 0.000 0.822 66 E N -1.937 118.279 120.200 0.025 0.000 2.153 66 E HA -0.200 4.157 4.350 0.011 0.000 0.194 66 E C 0.263 176.876 176.600 0.022 0.000 0.988 66 E CA 0.832 57.243 56.400 0.020 0.000 0.811 66 E CB -0.276 29.437 29.700 0.021 0.000 0.746 66 E HN 0.200 8.541 8.360 0.032 0.038 0.466 67 E N -0.324 119.898 120.200 0.037 0.000 2.492 67 E HA -0.211 4.158 4.350 0.032 0.000 0.266 67 E C 0.012 176.630 176.600 0.029 0.000 1.187 67 E CA 1.445 57.869 56.400 0.040 0.000 1.036 67 E CB 0.492 30.234 29.700 0.069 0.000 0.994 67 E HN -0.774 7.595 8.360 0.048 0.020 0.468 68 R N -0.148 120.368 120.500 0.027 0.000 3.179 68 R HA 0.109 4.456 4.340 0.012 0.000 0.317 68 R C -0.564 175.765 176.300 0.049 0.000 1.331 68 R CA -0.644 55.470 56.100 0.023 0.000 1.184 68 R CB -1.026 29.283 30.300 0.016 0.000 1.408 68 R HN 0.349 8.633 8.270 0.024 0.000 0.598 69 L N -0.921 120.341 121.223 0.066 0.000 2.456 69 L HA -0.061 4.446 4.340 0.277 0.000 0.246 69 L C 0.375 177.229 176.870 -0.027 0.000 1.238 69 L CA 0.165 55.086 54.840 0.135 0.000 0.826 69 L CB 0.123 42.280 42.059 0.163 0.000 1.150 69 L HN -0.632 7.545 8.230 0.052 0.084 0.514 70 D N -2.526 117.702 120.400 -0.287 0.000 2.290 70 D HA -0.055 4.428 4.640 -0.262 0.000 0.224 70 D C 0.092 176.093 176.300 -0.498 0.000 0.967 70 D CA 1.358 55.046 54.000 -0.520 0.000 0.893 70 D CB 0.437 40.610 40.800 -1.046 0.000 1.037 70 D HN 0.020 8.177 8.370 -0.355 0.000 0.477 71 S N -1.898 113.390 115.700 -0.688 0.000 2.669 71 S HA 0.165 4.448 4.470 -0.313 0.000 0.270 71 S C 0.223 174.677 174.600 -0.243 0.000 1.225 71 S CA 0.001 57.954 58.200 -0.411 0.000 0.991 71 S CB 1.398 64.338 63.200 -0.434 0.000 0.987 71 S HN -0.440 7.197 8.310 -1.123 0.000 0.552 72 G N 0.480 109.174 108.800 -0.177 0.000 2.437 72 G HA2 0.137 3.966 3.960 -0.219 0.000 0.212 72 G HA3 0.137 3.872 3.960 -0.375 0.000 0.212 72 G C -0.386 174.321 174.900 -0.321 0.000 1.174 72 G CA 0.399 45.334 45.100 -0.276 0.000 0.811 72 G HN 0.350 8.571 8.290 -0.114 0.000 0.537 73 H N 2.210 121.289 119.070 0.014 0.000 2.685 73 H HA 0.327 4.947 4.556 0.106 0.000 0.286 73 H C -2.395 172.990 175.328 0.096 0.000 1.102 73 H CA -1.007 55.093 56.048 0.087 0.000 1.254 73 H CB -0.205 29.627 29.762 0.116 0.000 1.397 73 H HN -0.048 8.288 8.280 0.093 0.000 0.473 74 V N 3.446 123.484 119.914 0.208 0.000 2.932 74 V HA 0.307 4.536 4.120 -0.034 -0.129 0.307 74 V C -2.304 173.921 176.094 0.219 0.000 1.147 74 V CA -2.391 59.976 62.300 0.112 0.000 0.951 74 V CB 3.664 35.559 31.823 0.120 0.000 1.031 74 V HN -0.119 8.190 8.190 0.199 0.000 0.426 75 W N 5.614 126.967 121.300 0.088 0.000 2.706 75 W HA 0.434 5.094 4.660 -0.001 0.000 0.346 75 W C -2.387 174.024 176.519 -0.181 0.000 1.071 75 W CA -2.746 54.591 57.345 -0.013 0.000 1.206 75 W CB 2.178 31.635 29.460 -0.005 0.000 1.413 75 W HN 0.494 8.294 8.180 -0.634 0.000 0.542 76 K N 1.043 121.370 120.400 -0.122 0.000 2.118 76 K HA 0.661 4.603 4.320 -0.851 -0.132 0.254 76 K C -1.809 174.775 176.600 -0.026 0.000 0.961 76 K CA -1.748 54.264 56.287 -0.460 0.000 0.876 76 K CB 3.719 35.854 32.500 -0.607 0.000 1.077 76 K HN 0.750 8.930 8.250 0.049 0.100 0.440 77 L N 2.544 123.781 121.223 0.024 0.000 2.439 77 L HA 0.593 5.240 4.340 0.190 -0.193 0.270 77 L C -2.178 174.893 176.870 0.335 0.000 0.972 77 L CA -0.732 54.245 54.840 0.229 0.000 0.836 77 L CB 3.702 45.944 42.059 0.304 0.000 1.255 77 L HN 0.276 8.454 8.230 -0.087 0.000 0.404 78 Q N 5.152 125.130 119.800 0.297 0.000 2.341 78 Q HA 0.609 5.272 4.340 0.222 -0.189 0.268 78 Q C -1.592 174.639 176.000 0.386 0.000 1.013 78 Q CA -1.522 54.437 55.803 0.260 0.000 0.798 78 Q CB 2.854 31.660 28.738 0.114 0.000 1.253 78 Q HN -0.128 8.282 8.270 0.232 0.000 0.457 79 W N 2.124 123.456 121.300 0.053 0.000 3.059 79 W HA 0.291 4.977 4.660 0.042 0.000 0.329 79 W C -1.915 174.637 176.519 0.055 0.000 1.246 79 W CA -0.331 57.046 57.345 0.055 0.000 1.190 79 W CB 2.210 31.710 29.460 0.066 0.000 1.423 79 W HN -0.135 8.129 8.180 0.140 0.000 0.571 80 A N 3.385 126.148 122.820 -0.095 0.000 2.715 80 A HA -0.461 3.834 4.320 -0.042 0.000 0.301 80 A C -0.739 176.675 177.584 -0.284 0.000 1.515 80 A CA 1.175 53.084 52.037 -0.214 0.000 0.816 80 A CB -1.918 16.895 19.000 -0.312 0.000 1.004 80 A HN 0.794 9.060 8.150 0.193 0.000 0.483 81 K N -5.726 114.559 120.400 -0.192 0.000 3.117 81 K HA -0.325 3.922 4.320 -0.122 0.000 0.269 81 K C -1.062 175.378 176.600 -0.267 0.000 1.098 81 K CA 1.224 57.407 56.287 -0.174 0.000 0.785 81 K CB -1.898 30.526 32.500 -0.127 0.000 1.242 81 K HN 0.127 8.294 8.250 -0.112 0.015 0.491 82 Q N -2.942 116.624 119.800 -0.390 0.000 2.552 82 Q HA 0.305 4.401 4.340 -0.406 0.000 0.289 82 Q C -1.878 173.911 176.000 -0.353 0.000 1.097 82 Q CA -1.649 53.863 55.803 -0.485 0.000 0.812 82 Q CB 4.415 32.670 28.738 -0.806 0.000 1.460 82 Q HN -0.219 7.688 8.270 -0.388 0.131 0.452 83 S N -0.751 114.686 115.700 -0.439 0.000 2.653 83 S HA 0.571 5.234 4.470 -0.037 -0.215 0.268 83 S C -1.565 172.799 174.600 -0.394 0.000 1.153 83 S CA -0.561 57.490 58.200 -0.248 0.000 1.036 83 S CB 1.670 64.762 63.200 -0.181 0.000 1.103 83 S HN 0.279 8.176 8.310 -0.689 0.000 0.466 84 W N 3.069 124.437 121.300 0.114 0.000 2.902 84 W HA 0.549 5.395 4.660 0.093 -0.131 0.346 84 W C -1.976 174.573 176.519 0.049 0.000 1.139 84 W CA -1.496 55.919 57.345 0.116 0.000 1.139 84 W CB 4.335 33.894 29.460 0.166 0.000 1.439 84 W HN 0.506 8.869 8.180 0.306 0.000 0.558 85 Y N -2.469 117.913 120.300 0.137 0.000 2.376 85 Y HA 0.455 5.108 4.550 -0.063 -0.141 0.340 85 Y C -1.565 174.239 175.900 -0.159 0.000 0.965 85 Y CA -1.061 57.002 58.100 -0.062 0.000 1.078 85 Y CB 3.194 41.547 38.460 -0.178 0.000 1.193 85 Y HN 0.372 8.961 8.280 0.514 0.000 0.452 86 L N 4.020 124.948 121.223 -0.491 0.000 2.318 86 L HA 0.674 4.960 4.340 -0.448 -0.214 0.277 86 L C -0.803 175.349 176.870 -1.196 0.000 1.008 86 L CA -1.851 52.446 54.840 -0.906 0.000 0.846 86 L CB 0.830 42.126 42.059 -1.271 0.000 1.220 86 L HN 0.580 8.375 8.230 -0.725 0.000 0.423 87 S N 4.016 119.429 115.700 -0.478 0.000 2.616 87 S HA 0.413 4.805 4.470 -0.318 -0.113 0.277 87 S C -1.121 173.318 174.600 -0.269 0.000 1.234 87 S CA -1.030 56.977 58.200 -0.320 0.000 1.028 87 S CB 1.989 65.070 63.200 -0.199 0.000 0.988 87 S HN -0.233 7.955 8.310 -0.204 0.000 0.522 88 A N 2.692 125.496 122.820 -0.026 0.000 2.413 88 A HA 0.489 4.852 4.320 0.071 0.000 0.307 88 A C -0.004 177.643 177.584 0.106 0.000 1.087 88 A CA -1.815 50.299 52.037 0.129 0.000 0.750 88 A CB 2.959 22.203 19.000 0.407 0.000 1.296 88 A HN 0.532 8.710 8.150 0.045 0.000 0.423 89 S N -0.584 115.169 115.700 0.089 0.000 2.372 89 S HA -0.292 4.204 4.470 0.043 0.000 0.227 89 S C -0.501 174.105 174.600 0.010 0.000 1.044 89 S CA 2.222 60.451 58.200 0.050 0.000 1.050 89 S CB 0.143 63.370 63.200 0.045 0.000 0.901 89 S HN 0.167 8.549 8.310 0.121 0.000 0.447 90 S N -5.275 110.361 115.700 -0.107 0.000 2.672 90 S HA 0.138 4.036 4.470 -0.953 0.000 0.271 90 S C -0.639 173.615 174.600 -0.577 0.000 1.171 90 S CA -1.054 56.821 58.200 -0.542 0.000 0.817 90 S CB 1.441 64.451 63.200 -0.315 0.000 1.150 90 S HN -0.867 7.429 8.310 -0.025 -0.001 0.478 91 A N 0.378 122.662 122.820 -0.893 0.000 1.917 91 A HA -0.214 4.266 4.320 -0.072 -0.203 0.219 91 A C 2.229 179.756 177.584 -0.094 0.000 1.182 91 A CA 3.155 55.042 52.037 -0.250 0.000 0.633 91 A CB -0.380 18.581 19.000 -0.065 0.000 0.819 91 A HN 0.540 7.841 8.150 -1.416 0.000 0.448 92 E N -2.070 118.065 120.200 -0.108 0.000 2.033 92 E HA -0.356 3.967 4.350 -0.045 0.000 0.199 92 E C 2.365 178.947 176.600 -0.029 0.000 1.011 92 E CA 3.181 59.547 56.400 -0.056 0.000 0.815 92 E CB -0.533 29.134 29.700 -0.055 0.000 0.755 92 E HN -0.118 8.141 8.360 -0.160 0.005 0.451 93 L N -0.702 120.521 121.223 -0.000 0.000 2.141 93 L HA -0.170 4.449 4.340 0.009 -0.273 0.209 93 L C 2.388 179.388 176.870 0.217 0.000 1.094 93 L CA 1.959 56.847 54.840 0.081 0.000 0.763 93 L CB 0.168 42.310 42.059 0.138 0.000 0.908 93 L HN -0.465 7.747 8.230 -0.030 0.000 0.437 94 Q N -1.066 118.857 119.800 0.205 0.000 2.167 94 Q HA -0.472 4.214 4.340 0.576 0.000 0.202 94 Q C 2.352 178.392 176.000 0.066 0.000 0.970 94 Q CA 3.314 59.299 55.803 0.303 0.000 0.855 94 Q CB -0.057 28.873 28.738 0.319 0.000 0.911 94 Q HN 0.411 8.526 8.270 0.096 0.213 0.438 95 Q N -0.675 119.132 119.800 0.011 0.000 2.020 95 Q HA -0.289 4.005 4.340 -0.076 0.000 0.198 95 Q C 2.195 178.127 176.000 -0.115 0.000 0.974 95 Q CA 3.215 58.982 55.803 -0.060 0.000 0.829 95 Q CB -0.364 28.346 28.738 -0.047 0.000 0.894 95 Q HN -0.004 8.154 8.270 0.023 0.126 0.433 96 Q N -0.588 119.135 119.800 -0.129 0.000 2.197 96 Q HA -0.232 3.985 4.340 -0.204 0.000 0.207 96 Q C 2.638 178.450 176.000 -0.313 0.000 0.984 96 Q CA 2.963 58.624 55.803 -0.236 0.000 0.869 96 Q CB -0.710 27.846 28.738 -0.302 0.000 0.906 96 Q HN -0.555 7.661 8.270 -0.091 0.000 0.426 97 W N -0.846 120.308 121.300 -0.242 0.000 2.481 97 W HA -0.194 4.328 4.660 -0.230 0.000 0.293 97 W C 2.290 178.474 176.519 -0.559 0.000 1.201 97 W CA 2.377 59.506 57.345 -0.361 0.000 1.328 97 W CB 0.434 29.660 29.460 -0.391 0.000 1.112 97 W HN -0.696 7.345 8.180 -0.029 0.121 0.546 98 L N -1.584 119.387 121.223 -0.420 0.000 1.994 98 L HA -0.577 3.368 4.340 -0.658 0.000 0.208 98 L C 1.869 178.582 176.870 -0.262 0.000 1.071 98 L CA 3.731 58.293 54.840 -0.462 0.000 0.745 98 L CB -0.428 41.408 42.059 -0.371 0.000 0.892 98 L HN -0.127 7.820 8.230 -0.355 0.070 0.431 99 E N -1.438 118.645 120.200 -0.194 0.000 2.005 99 E HA -0.453 3.819 4.350 -0.131 0.000 0.198 99 E C 2.531 179.044 176.600 -0.145 0.000 1.010 99 E CA 3.562 59.873 56.400 -0.148 0.000 0.825 99 E CB -0.201 29.424 29.700 -0.126 0.000 0.769 99 E HN 0.431 8.677 8.360 -0.191 0.000 0.456 100 T N 1.844 116.304 114.554 -0.156 0.000 2.653 100 T HA -0.385 3.888 4.350 -0.128 0.000 0.267 100 T C 2.277 176.909 174.700 -0.112 0.000 1.037 100 T CA 3.865 65.880 62.100 -0.142 0.000 1.159 100 T CB -0.567 68.185 68.868 -0.193 0.000 0.859 100 T HN -0.533 7.599 8.240 -0.179 0.000 0.449 101 L N 0.217 121.373 121.223 -0.112 0.000 1.961 101 L HA -0.485 3.812 4.340 -0.072 0.000 0.210 101 L C 2.015 178.791 176.870 -0.157 0.000 1.072 101 L CA 3.590 58.363 54.840 -0.111 0.000 0.749 101 L CB -0.586 41.393 42.059 -0.133 0.000 0.889 101 L HN -0.452 7.696 8.230 -0.126 0.006 0.432 102 S N -1.279 114.308 115.700 -0.189 0.000 2.369 102 S HA -0.418 3.873 4.470 -0.299 0.000 0.225 102 S C 2.140 176.620 174.600 -0.201 0.000 1.043 102 S CA 3.586 61.650 58.200 -0.227 0.000 1.074 102 S CB -0.575 62.518 63.200 -0.179 0.000 0.962 102 S HN 0.404 8.596 8.310 -0.196 0.000 0.433 103 T N 3.474 117.955 114.554 -0.122 0.000 2.685 103 T HA -0.438 3.890 4.350 -0.038 0.000 0.268 103 T C 1.262 175.925 174.700 -0.061 0.000 1.034 103 T CA 4.203 66.261 62.100 -0.070 0.000 1.149 103 T CB -0.470 68.360 68.868 -0.064 0.000 0.860 103 T HN 0.170 8.234 8.240 -0.121 0.103 0.449 104 A N 0.246 123.016 122.820 -0.083 0.000 1.845 104 A HA -0.343 3.951 4.320 -0.043 0.000 0.215 104 A C 0.651 178.199 177.584 -0.061 0.000 1.195 104 A CA 2.246 54.245 52.037 -0.063 0.000 0.616 104 A CB -0.497 18.463 19.000 -0.066 0.000 0.832 104 A HN -0.644 7.343 8.150 -0.101 0.102 0.443 105 A N -2.152 120.594 122.820 -0.123 0.000 1.915 105 A HA -0.291 4.059 4.320 -0.070 -0.072 0.220 105 A C 1.547 179.135 177.584 0.006 0.000 1.198 105 A CA 2.102 54.061 52.037 -0.130 0.000 0.647 105 A CB 0.246 19.067 19.000 -0.298 0.000 0.825 105 A HN -0.452 7.604 8.150 -0.157 0.000 0.456 106 H N -0.290 118.766 119.070 -0.024 0.000 2.818 106 H HA 0.099 4.648 4.556 -0.013 0.000 0.269 106 H C -1.300 174.017 175.328 -0.019 0.000 1.277 106 H CA -1.854 54.183 56.048 -0.018 0.000 1.290 106 H CB -0.475 29.276 29.762 -0.018 0.000 1.479 106 H HN -0.362 7.815 8.280 -0.174 -0.001 0.507 107 S N 2.993 118.752 115.700 0.098 0.000 2.516 107 S HA -0.116 4.374 4.470 0.032 0.000 0.282 107 S C 0.670 175.291 174.600 0.035 0.000 1.286 107 S CA 0.435 58.662 58.200 0.045 0.000 1.066 107 S CB 0.503 63.720 63.200 0.028 0.000 0.884 107 S HN -0.088 8.283 8.310 0.102 0.000 0.491 108 G N 5.697 114.510 108.800 0.022 0.000 2.601 108 G HA2 0.344 4.311 3.960 0.011 0.000 0.214 108 G HA3 0.344 4.311 3.960 0.011 0.000 0.214 108 G C -1.866 173.036 174.900 0.003 0.000 2.067 108 G CA 0.026 45.133 45.100 0.011 0.000 0.774 108 G HN 0.407 8.707 8.290 0.017 0.000 0.729 109 P HA 0.143 4.560 4.420 -0.004 0.000 0.277 109 P C -0.953 176.345 177.300 -0.005 0.000 1.271 109 P CA -1.020 62.077 63.100 -0.004 0.000 0.795 109 P CB 0.931 32.627 31.700 -0.007 0.000 1.101 110 S N 0.453 116.150 115.700 -0.005 0.000 2.670 110 S HA -0.144 4.323 4.470 -0.004 0.000 0.328 110 S C -0.677 173.918 174.600 -0.008 0.000 1.179 110 S CA 0.694 58.891 58.200 -0.006 0.000 1.194 110 S CB -0.517 62.680 63.200 -0.005 0.000 1.359 110 S HN 0.051 8.358 8.310 -0.006 0.000 0.555 111 S N 5.394 121.088 115.700 -0.009 0.000 2.596 111 S HA 0.216 4.678 4.470 -0.013 0.000 0.270 111 S C -1.618 172.974 174.600 -0.013 0.000 1.155 111 S CA -0.121 58.071 58.200 -0.013 0.000 0.827 111 S CB 2.045 65.235 63.200 -0.017 0.000 1.130 111 S HN -0.047 8.259 8.310 -0.007 0.000 0.467 112 G N 0.000 108.790 108.800 -0.017 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 112 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 112 G HN 0.000 8.279 8.290 -0.019 0.000 0.925