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 2div_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAA SLWMGDLEPY MDENFISRAF ATMGETVMSV KIIRNRLTGI DATA SEQUENCE PAGYCFVEFA DLATAEKCLH KINGKPLPGA TPAKRFKLNY ATYSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.029 116.727 115.700 -0.002 0.000 2.579 2 S HA 0.105 4.575 4.470 -0.001 0.000 0.275 2 S C 1.202 175.801 174.600 -0.002 0.000 1.345 2 S CA -0.716 57.483 58.200 -0.002 0.000 1.031 2 S CB 1.324 64.523 63.200 -0.002 0.000 0.892 2 S HN -0.113 8.195 8.310 -0.002 0.000 0.529 3 S N 2.185 117.884 115.700 -0.001 0.000 2.359 3 S HA -0.238 4.232 4.470 -0.000 0.000 0.223 3 S C 0.938 175.537 174.600 -0.002 0.000 1.039 3 S CA 1.693 59.892 58.200 -0.001 0.000 1.042 3 S CB 0.214 63.414 63.200 -0.001 0.000 0.915 3 S HN 0.338 8.647 8.310 -0.001 0.000 0.439 4 G N 0.132 108.931 108.800 -0.002 0.000 2.528 4 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.262 4 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.262 4 G C -1.571 173.327 174.900 -0.003 0.000 1.200 4 G CA -0.345 44.753 45.100 -0.003 0.000 0.951 4 G HN -0.171 8.118 8.290 -0.002 0.000 0.566 5 S N 1.935 117.632 115.700 -0.004 0.000 2.566 5 S HA 0.154 4.621 4.470 -0.005 0.000 0.298 5 S C -1.092 173.504 174.600 -0.006 0.000 1.083 5 S CA -0.398 57.798 58.200 -0.005 0.000 0.978 5 S CB 1.645 64.841 63.200 -0.007 0.000 1.073 5 S HN -0.015 8.293 8.310 -0.004 0.000 0.491 6 S N 2.821 118.517 115.700 -0.007 0.000 2.689 6 S HA 0.205 4.669 4.470 -0.009 0.000 0.274 6 S C -0.259 174.333 174.600 -0.013 0.000 1.176 6 S CA 0.569 58.764 58.200 -0.008 0.000 1.014 6 S CB 1.657 64.856 63.200 -0.002 0.000 1.071 6 S HN 0.256 8.561 8.310 -0.008 0.000 0.478 7 G N 4.024 112.811 108.800 -0.022 0.000 2.651 7 G HA2 0.177 4.118 3.960 -0.032 0.000 0.226 7 G HA3 0.177 4.108 3.960 -0.047 0.000 0.226 7 G C -0.798 174.076 174.900 -0.045 0.000 1.542 7 G CA 0.443 45.521 45.100 -0.037 0.000 0.868 7 G HN 0.123 8.401 8.290 -0.021 0.000 0.588 8 M N 0.687 120.248 119.600 -0.064 0.000 3.179 8 M HA 0.268 4.717 4.480 -0.051 0.000 0.267 8 M C -0.551 175.747 176.300 -0.002 0.000 1.212 8 M CA -1.784 53.476 55.300 -0.066 0.000 1.105 8 M CB -0.525 31.968 32.600 -0.178 0.000 1.211 8 M HN -0.114 8.136 8.290 -0.067 0.000 0.541 9 A N -0.279 122.549 122.820 0.013 0.000 1.901 9 A HA -0.017 4.317 4.320 0.023 0.000 0.210 9 A C 0.416 178.034 177.584 0.057 0.000 1.208 9 A CA 1.236 53.289 52.037 0.026 0.000 0.644 9 A CB 0.407 19.415 19.000 0.013 0.000 0.863 9 A HN -0.626 7.447 8.150 0.005 0.079 0.454 10 A N -2.661 120.200 122.820 0.068 0.000 2.476 10 A HA 0.264 4.642 4.320 0.096 0.000 0.263 10 A C -1.365 176.325 177.584 0.176 0.000 1.342 10 A CA -0.349 51.752 52.037 0.106 0.000 0.926 10 A CB -0.339 18.720 19.000 0.097 0.000 1.019 10 A HN 0.312 8.493 8.150 0.051 0.000 0.515 11 S N -2.354 113.447 115.700 0.168 0.000 2.704 11 S HA 0.758 5.546 4.470 0.333 -0.118 0.305 11 S C -1.411 173.349 174.600 0.266 0.000 1.107 11 S CA -0.683 57.660 58.200 0.238 0.000 0.993 11 S CB 2.683 65.985 63.200 0.170 0.000 1.110 11 S HN -0.685 7.593 8.310 0.126 0.108 0.534 12 L N -1.109 120.307 121.223 0.323 0.000 2.354 12 L HA 0.293 4.808 4.340 0.292 0.000 0.264 12 L C -1.847 175.242 176.870 0.364 0.000 1.008 12 L CA -1.028 53.994 54.840 0.303 0.000 0.819 12 L CB 4.087 46.275 42.059 0.214 0.000 1.339 12 L HN 0.398 8.841 8.230 0.354 0.000 0.420 13 W N 2.841 124.200 121.300 0.098 0.000 2.315 13 W HA 0.184 4.825 4.660 -0.032 0.000 0.316 13 W C -2.310 174.191 176.519 -0.030 0.000 1.211 13 W CA -0.722 56.594 57.345 -0.047 0.000 1.201 13 W CB 2.084 31.352 29.460 -0.319 0.000 1.184 13 W HN 0.722 9.147 8.180 0.408 0.000 0.544 14 M N 9.816 128.785 119.600 -1.051 0.000 2.007 14 M HA 0.848 4.998 4.480 -0.962 -0.247 0.285 14 M C -1.821 173.685 176.300 -1.324 0.000 0.893 14 M CA -1.135 53.562 55.300 -1.005 0.000 0.925 14 M CB 2.509 34.956 32.600 -0.256 0.000 1.568 14 M HN -0.020 7.645 8.290 -1.041 0.000 0.414 15 G N 2.728 110.365 108.800 -1.938 0.000 2.736 15 G HA2 0.132 3.936 3.960 -0.435 0.000 0.229 15 G HA3 0.132 3.889 3.960 -0.337 0.000 0.229 15 G C -1.403 173.327 174.900 -0.282 0.000 1.380 15 G CA -1.136 43.511 45.100 -0.755 0.000 1.040 15 G HN -0.265 6.277 8.290 -2.914 0.000 0.568 16 D N -2.211 118.170 120.400 -0.031 0.000 2.751 16 D HA -0.315 4.325 4.640 0.000 0.000 0.233 16 D C -1.232 174.994 176.300 -0.122 0.000 1.149 16 D CA 1.130 55.111 54.000 -0.032 0.000 0.682 16 D CB -1.234 39.574 40.800 0.013 0.000 1.068 16 D HN -0.125 8.300 8.370 0.092 0.000 0.429 17 L N -3.453 117.670 121.223 -0.167 0.000 2.399 17 L HA 0.068 4.259 4.340 -0.248 0.000 0.265 17 L C 0.565 177.245 176.870 -0.318 0.000 1.089 17 L CA -0.619 54.073 54.840 -0.248 0.000 0.802 17 L CB 1.100 43.004 42.059 -0.259 0.000 1.180 17 L HN -0.124 7.900 8.230 -0.135 0.125 0.454 18 E N 0.588 120.494 120.200 -0.490 0.000 2.374 18 E HA 0.157 4.173 4.350 -0.557 0.000 0.260 18 E C -0.502 175.677 176.600 -0.701 0.000 1.101 18 E CA -2.047 53.912 56.400 -0.735 0.000 0.907 18 E CB -0.218 28.689 29.700 -1.322 0.000 1.014 18 E HN -0.494 7.551 8.360 -0.524 0.000 0.427 19 P HA -0.083 4.171 4.420 -0.277 0.000 0.239 19 P C -1.672 175.456 177.300 -0.287 0.000 1.184 19 P CA 0.861 63.732 63.100 -0.381 0.000 0.760 19 P CB 0.194 31.740 31.700 -0.256 0.000 0.884 20 Y N -7.536 112.650 120.300 -0.189 0.000 2.698 20 Y HA 0.329 4.812 4.550 -0.113 0.000 0.261 20 Y C -1.657 174.082 175.900 -0.269 0.000 1.104 20 Y CA -3.990 54.010 58.100 -0.167 0.000 1.145 20 Y CB -1.601 36.793 38.460 -0.110 0.000 1.191 20 Y HN -0.741 6.738 8.280 -1.148 0.112 0.564 21 M N 2.928 122.387 119.600 -0.235 0.000 2.080 21 M HA 0.044 4.280 4.480 -0.407 0.000 0.350 21 M C -1.135 175.116 176.300 -0.081 0.000 1.143 21 M CA -0.160 54.940 55.300 -0.333 0.000 1.064 21 M CB 0.415 32.681 32.600 -0.556 0.000 1.429 21 M HN -0.771 7.278 8.290 -0.301 0.061 0.418 22 D N 4.556 124.998 120.400 0.069 0.000 2.384 22 D HA 0.261 4.909 4.640 0.013 0.000 0.250 22 D C 0.082 176.448 176.300 0.108 0.000 1.029 22 D CA -1.228 52.812 54.000 0.066 0.000 0.990 22 D CB 1.694 42.535 40.800 0.069 0.000 1.175 22 D HN -0.083 8.389 8.370 0.170 0.000 0.532 23 E N -0.807 119.431 120.200 0.064 0.000 2.236 23 E HA -0.535 3.853 4.350 0.064 0.000 0.205 23 E C 1.304 177.960 176.600 0.093 0.000 1.028 23 E CA 4.116 60.555 56.400 0.064 0.000 0.827 23 E CB -0.222 29.496 29.700 0.031 0.000 0.735 23 E HN 0.395 8.778 8.360 0.037 0.000 0.470 24 N N -1.862 116.900 118.700 0.103 0.000 2.109 24 N HA -0.210 4.569 4.740 0.065 0.000 0.188 24 N C 1.927 177.522 175.510 0.141 0.000 1.034 24 N CA 2.987 56.095 53.050 0.097 0.000 0.846 24 N CB -0.407 38.127 38.487 0.078 0.000 1.010 24 N HN 0.014 8.416 8.380 0.096 0.036 0.425 25 F N 2.287 122.262 119.950 0.042 0.000 2.043 25 F HA -0.341 4.211 4.527 0.041 0.000 0.297 25 F C 1.714 177.559 175.800 0.075 0.000 1.121 25 F CA 3.292 61.323 58.000 0.052 0.000 1.199 25 F CB 0.020 39.060 39.000 0.067 0.000 0.968 25 F HN -0.616 7.805 8.300 0.307 0.063 0.478 26 I N -2.688 118.190 120.570 0.514 0.000 2.151 26 I HA -0.588 3.888 4.170 0.510 0.000 0.243 26 I C 2.001 178.342 176.117 0.373 0.000 1.080 26 I CA 3.082 64.638 61.300 0.427 0.000 1.339 26 I CB -1.587 36.598 38.000 0.309 0.000 1.039 26 I HN -0.259 8.223 8.210 0.453 0.000 0.409 27 S N -0.155 115.690 115.700 0.241 0.000 2.383 27 S HA -0.472 4.129 4.470 0.219 0.000 0.229 27 S C 2.115 176.808 174.600 0.155 0.000 1.030 27 S CA 3.228 61.536 58.200 0.180 0.000 1.002 27 S CB -0.157 63.087 63.200 0.074 0.000 0.829 27 S HN -0.353 8.076 8.310 0.197 0.000 0.467 28 R N 1.536 122.073 120.500 0.062 0.000 2.073 28 R HA -0.323 4.016 4.340 -0.003 0.000 0.234 28 R C 2.199 178.490 176.300 -0.015 0.000 1.134 28 R CA 3.106 59.188 56.100 -0.030 0.000 0.952 28 R CB -0.156 30.041 30.300 -0.172 0.000 0.850 28 R HN -0.079 8.113 8.270 0.058 0.113 0.433 29 A N -0.160 122.645 122.820 -0.025 0.000 1.859 29 A HA -0.276 4.024 4.320 -0.033 0.000 0.217 29 A C 2.243 179.895 177.584 0.114 0.000 1.198 29 A CA 3.142 55.196 52.037 0.028 0.000 0.629 29 A CB -0.935 18.100 19.000 0.059 0.000 0.830 29 A HN -0.171 7.956 8.150 -0.038 0.000 0.446 30 F N -1.254 118.791 119.950 0.158 0.000 2.069 30 F HA -0.380 4.168 4.527 0.035 0.000 0.298 30 F C 2.817 178.650 175.800 0.055 0.000 1.113 30 F CA 3.432 61.484 58.000 0.087 0.000 1.214 30 F CB -0.520 38.538 39.000 0.095 0.000 0.978 30 F HN -0.678 7.814 8.300 0.319 0.000 0.474 31 A N -1.140 121.821 122.820 0.236 0.000 1.917 31 A HA -0.288 4.261 4.320 0.124 -0.154 0.219 31 A C 2.801 180.435 177.584 0.083 0.000 1.182 31 A CA 2.805 54.917 52.037 0.124 0.000 0.633 31 A CB -0.866 18.180 19.000 0.077 0.000 0.819 31 A HN 0.055 8.364 8.150 0.265 0.000 0.448 32 T N 0.800 115.395 114.554 0.069 0.000 2.788 32 T HA -0.282 4.085 4.350 0.027 0.000 0.268 32 T C 1.155 175.889 174.700 0.057 0.000 1.044 32 T CA 3.376 65.503 62.100 0.043 0.000 1.139 32 T CB -0.270 68.610 68.868 0.021 0.000 0.867 32 T HN 0.266 8.357 8.240 0.076 0.194 0.454 33 M N -2.090 117.553 119.600 0.073 0.000 2.618 33 M HA 0.076 4.587 4.480 0.052 0.000 0.240 33 M C 0.123 176.448 176.300 0.042 0.000 1.123 33 M CA -1.056 54.270 55.300 0.044 0.000 1.060 33 M CB -0.101 32.474 32.600 -0.041 0.000 1.535 33 M HN -0.691 7.542 8.290 0.090 0.111 0.507 34 G N -1.198 107.639 108.800 0.061 0.000 2.204 34 G HA2 -0.377 3.662 3.960 0.056 0.000 0.244 34 G HA3 -0.377 3.610 3.960 0.045 0.000 0.244 34 G C -0.971 173.981 174.900 0.086 0.000 1.062 34 G CA 0.138 45.274 45.100 0.060 0.000 0.798 34 G HN -0.226 7.877 8.290 0.069 0.229 0.496 35 E N -0.384 119.898 120.200 0.136 0.000 2.218 35 E HA 0.287 4.735 4.350 0.164 0.000 0.263 35 E C -1.107 175.599 176.600 0.175 0.000 0.879 35 E CA -1.750 54.770 56.400 0.200 0.000 0.762 35 E CB 2.987 32.889 29.700 0.337 0.000 1.166 35 E HN -0.419 7.942 8.360 0.143 0.085 0.415 36 T N 6.869 121.498 114.554 0.125 0.000 2.863 36 T HA -0.003 4.361 4.350 0.023 0.000 0.299 36 T C -0.571 174.073 174.700 -0.093 0.000 0.973 36 T CA 0.480 62.599 62.100 0.033 0.000 0.994 36 T CB -0.126 68.758 68.868 0.026 0.000 0.961 36 T HN 0.322 8.647 8.240 0.142 0.000 0.552 37 V N 7.087 126.868 119.914 -0.221 0.000 2.715 37 V HA -0.294 3.139 4.120 -1.145 0.000 0.299 37 V C 0.003 175.828 176.094 -0.449 0.000 1.054 37 V CA 0.392 62.328 62.300 -0.607 0.000 1.077 37 V CB 1.091 32.577 31.823 -0.561 0.000 0.972 37 V HN 0.117 8.248 8.190 -0.099 0.000 0.484 38 M N 7.964 127.218 119.600 -0.576 0.000 2.191 38 M HA -0.036 4.313 4.480 -0.218 0.000 0.262 38 M C -0.280 175.878 176.300 -0.236 0.000 1.083 38 M CA 1.193 56.305 55.300 -0.314 0.000 1.154 38 M CB 0.311 32.751 32.600 -0.266 0.000 1.344 38 M HN 0.325 8.041 8.290 -0.956 0.000 0.431 39 S N -4.505 111.033 115.700 -0.271 0.000 2.625 39 S HA 0.352 4.745 4.470 -0.128 0.000 0.271 39 S C -2.336 172.174 174.600 -0.150 0.000 1.161 39 S CA -0.408 57.696 58.200 -0.159 0.000 0.820 39 S CB 2.177 65.319 63.200 -0.097 0.000 1.137 39 S HN -0.661 7.414 8.310 -0.391 0.000 0.470 40 V N 1.398 121.272 119.914 -0.067 0.000 2.777 40 V HA 0.776 5.143 4.120 -0.013 -0.254 0.306 40 V C -2.240 173.864 176.094 0.017 0.000 1.112 40 V CA -2.004 60.284 62.300 -0.020 0.000 0.917 40 V CB 3.386 35.207 31.823 -0.003 0.000 1.018 40 V HN 0.490 8.650 8.190 -0.050 0.000 0.426 41 K N 8.710 129.144 120.400 0.057 0.000 2.450 41 K HA 0.315 4.653 4.320 0.029 0.000 0.257 41 K C -1.835 174.769 176.600 0.006 0.000 0.953 41 K CA -2.156 54.167 56.287 0.060 0.000 0.844 41 K CB 2.573 35.151 32.500 0.130 0.000 1.103 41 K HN 0.377 8.681 8.250 0.090 0.000 0.429 42 I N 6.197 126.740 120.570 -0.045 0.000 2.312 42 I HA 0.031 4.082 4.170 -0.198 0.000 0.291 42 I C -0.585 175.431 176.117 -0.167 0.000 1.031 42 I CA -1.850 59.370 61.300 -0.133 0.000 1.293 42 I CB -0.510 37.427 38.000 -0.106 0.000 1.403 42 I HN 0.633 8.828 8.210 -0.024 0.000 0.484 43 I N 9.464 129.836 120.570 -0.330 0.000 2.389 43 I HA -0.054 4.027 4.170 -0.148 0.000 0.295 43 I C -1.171 174.795 176.117 -0.250 0.000 1.117 43 I CA -1.066 60.041 61.300 -0.322 0.000 1.317 43 I CB -2.424 35.181 38.000 -0.659 0.000 1.431 43 I HN -0.141 7.773 8.210 -0.494 0.000 0.521 44 R N 6.249 126.674 120.500 -0.125 0.000 2.892 44 R HA 0.462 4.916 4.340 -0.104 -0.176 0.265 44 R C -0.835 175.441 176.300 -0.040 0.000 1.025 44 R CA -1.783 54.266 56.100 -0.086 0.000 0.982 44 R CB 3.440 33.699 30.300 -0.069 0.000 1.185 44 R HN -0.247 7.970 8.270 -0.088 0.000 0.484 45 N N 0.679 119.363 118.700 -0.027 0.000 2.347 45 N HA -0.034 4.708 4.740 0.004 0.000 0.253 45 N C 0.219 175.727 175.510 -0.004 0.000 1.274 45 N CA -0.711 52.336 53.050 -0.006 0.000 0.941 45 N CB 1.778 40.264 38.487 -0.002 0.000 1.200 45 N HN 0.043 8.370 8.380 -0.035 0.033 0.514 46 R N 1.445 121.947 120.500 0.004 0.000 2.175 46 R HA 0.008 4.349 4.340 0.002 0.000 0.202 46 R C 0.941 177.242 176.300 0.003 0.000 1.018 46 R CA 1.691 57.794 56.100 0.004 0.000 1.029 46 R CB 0.041 30.346 30.300 0.009 0.000 0.959 46 R HN 0.230 8.505 8.270 0.008 0.000 0.480 47 L N -0.819 120.406 121.223 0.003 0.000 2.200 47 L HA 0.100 4.442 4.340 0.003 0.000 0.200 47 L C 1.757 178.627 176.870 -0.000 0.000 1.072 47 L CA 2.136 56.978 54.840 0.003 0.000 0.787 47 L CB -0.089 41.973 42.059 0.005 0.000 0.957 47 L HN -0.223 8.299 8.230 0.005 -0.289 0.459 48 T N -4.330 110.223 114.554 -0.002 0.000 3.043 48 T HA -0.048 4.299 4.350 -0.004 0.000 0.263 48 T C 1.100 175.793 174.700 -0.010 0.000 1.094 48 T CA 0.576 62.673 62.100 -0.005 0.000 1.127 48 T CB 1.053 69.918 68.868 -0.006 0.000 0.905 48 T HN -0.634 7.783 8.240 0.000 -0.177 0.490 49 G N 2.120 110.913 108.800 -0.012 0.000 2.200 49 G HA2 -0.340 3.851 3.960 -0.018 0.000 0.267 49 G HA3 -0.340 3.611 3.960 -0.014 0.000 0.267 49 G C -0.811 174.071 174.900 -0.029 0.000 0.993 49 G CA 0.855 45.944 45.100 -0.017 0.000 0.701 49 G HN 0.072 8.249 8.290 -0.008 0.108 0.524 50 I N 0.213 120.763 120.570 -0.032 0.000 2.428 50 I HA 0.163 4.301 4.170 -0.052 0.000 0.289 50 I C -1.885 174.191 176.117 -0.069 0.000 1.019 50 I CA -3.007 58.264 61.300 -0.048 0.000 1.351 50 I CB 0.719 38.694 38.000 -0.041 0.000 1.412 50 I HN -1.002 7.122 8.210 -0.024 0.071 0.513 51 P HA 0.077 4.599 4.420 -0.162 -0.199 0.270 51 P C -0.471 176.747 177.300 -0.136 0.000 1.242 51 P CA -0.501 62.511 63.100 -0.147 0.000 0.768 51 P CB -0.462 31.132 31.700 -0.176 0.000 0.820 52 A N 5.296 128.033 122.820 -0.137 0.000 2.067 52 A HA -0.322 4.011 4.320 0.021 0.000 0.224 52 A C 0.459 178.064 177.584 0.035 0.000 1.172 52 A CA 1.933 53.959 52.037 -0.017 0.000 0.662 52 A CB -0.102 18.942 19.000 0.074 0.000 0.814 52 A HN 0.850 8.793 8.150 -0.178 0.100 0.468 53 G N -5.275 103.482 108.800 -0.072 0.000 2.151 53 G HA2 -0.147 3.736 3.960 -0.128 0.000 0.140 53 G HA3 -0.147 3.830 3.960 0.029 0.000 0.140 53 G C -1.973 172.930 174.900 0.005 0.000 1.020 53 G CA -0.510 44.568 45.100 -0.038 0.000 0.688 53 G HN 0.086 8.206 8.290 -0.211 0.043 0.500 54 Y N -5.521 114.659 120.300 -0.201 0.000 2.592 54 Y HA 1.062 5.501 4.550 -0.443 -0.155 0.334 54 Y C -2.918 172.748 175.900 -0.390 0.000 1.136 54 Y CA -2.269 55.611 58.100 -0.366 0.000 1.042 54 Y CB 2.551 40.803 38.460 -0.348 0.000 1.325 54 Y HN -0.821 7.218 8.280 -0.401 0.000 0.457 55 C N -1.730 117.311 119.300 -0.431 0.000 2.994 55 C HA 0.780 5.058 4.460 -0.459 -0.093 0.305 55 C C -2.224 172.542 174.990 -0.375 0.000 1.251 55 C CA -3.407 55.381 59.018 -0.382 0.000 1.478 55 C CB 4.009 31.636 27.740 -0.189 0.000 1.922 55 C HN 0.808 8.654 8.230 -0.453 0.112 0.472 56 F N 0.128 120.089 119.950 0.019 0.000 2.422 56 F HA 0.556 5.271 4.527 0.069 -0.145 0.333 56 F C -0.068 175.737 175.800 0.008 0.000 1.095 56 F CA -1.495 56.536 58.000 0.051 0.000 1.038 56 F CB 2.498 41.547 39.000 0.082 0.000 1.156 56 F HN 0.026 8.362 8.300 0.061 0.000 0.483 57 V N -2.971 117.069 119.914 0.211 0.000 2.540 57 V HA 0.835 5.110 4.120 -0.085 -0.207 0.302 57 V C -1.263 174.838 176.094 0.012 0.000 1.035 57 V CA -3.201 59.095 62.300 -0.006 0.000 0.873 57 V CB 1.516 33.250 31.823 -0.149 0.000 0.992 57 V HN 0.339 8.711 8.190 0.303 0.000 0.428 58 E N 5.173 125.257 120.200 -0.194 0.000 2.248 58 E HA 0.651 5.044 4.350 0.071 0.000 0.272 58 E C -1.440 174.916 176.600 -0.407 0.000 1.008 58 E CA -1.684 54.642 56.400 -0.124 0.000 0.856 58 E CB 3.411 33.050 29.700 -0.101 0.000 1.120 58 E HN 0.101 8.294 8.360 -0.278 0.000 0.397 59 F N -0.570 119.345 119.950 -0.057 0.000 2.692 59 F HA 0.345 4.826 4.527 -0.077 0.000 0.320 59 F C 0.532 176.314 175.800 -0.029 0.000 1.123 59 F CA -0.697 57.269 58.000 -0.057 0.000 0.961 59 F CB 3.579 42.546 39.000 -0.054 0.000 1.383 59 F HN -0.358 8.046 8.300 0.173 0.000 0.483 60 A N -0.152 122.785 122.820 0.195 0.000 1.884 60 A HA -0.314 4.042 4.320 0.060 0.000 0.219 60 A C -0.785 176.853 177.584 0.091 0.000 1.197 60 A CA 2.725 54.824 52.037 0.103 0.000 0.637 60 A CB -0.157 18.897 19.000 0.091 0.000 0.827 60 A HN 0.685 8.995 8.150 0.266 0.000 0.450 61 D N -8.619 111.846 120.400 0.108 0.000 2.713 61 D HA -0.062 4.621 4.640 0.071 0.000 0.306 61 D C -0.651 175.691 176.300 0.070 0.000 1.299 61 D CA -1.065 52.980 54.000 0.074 0.000 0.823 61 D CB 1.075 41.903 40.800 0.048 0.000 1.353 61 D HN -0.806 7.647 8.370 0.138 0.000 0.447 62 L N -0.204 121.051 121.223 0.052 0.000 2.017 62 L HA -0.213 4.163 4.340 0.060 0.000 0.208 62 L C 1.132 178.026 176.870 0.039 0.000 1.073 62 L CA 3.157 58.026 54.840 0.048 0.000 0.745 62 L CB -0.378 41.701 42.059 0.034 0.000 0.894 62 L HN 0.167 8.424 8.230 0.044 0.000 0.432 63 A N -2.282 120.558 122.820 0.032 0.000 1.869 63 A HA -0.359 3.984 4.320 0.037 0.000 0.218 63 A C 2.627 180.221 177.584 0.017 0.000 1.203 63 A CA 3.121 55.175 52.037 0.029 0.000 0.638 63 A CB -0.966 18.048 19.000 0.023 0.000 0.831 63 A HN 0.084 8.252 8.150 0.030 0.000 0.450 64 T N -0.034 114.524 114.554 0.007 0.000 2.746 64 T HA -0.409 3.933 4.350 -0.014 0.000 0.267 64 T C 1.714 176.333 174.700 -0.135 0.000 1.039 64 T CA 4.828 66.913 62.100 -0.024 0.000 1.142 64 T CB -0.097 68.785 68.868 0.024 0.000 0.866 64 T HN -0.256 8.332 8.240 0.023 -0.334 0.444 65 A N 1.501 124.218 122.820 -0.171 0.000 1.940 65 A HA -0.411 3.393 4.320 -0.860 0.000 0.219 65 A C 1.860 179.327 177.584 -0.196 0.000 1.176 65 A CA 3.081 54.899 52.037 -0.365 0.000 0.631 65 A CB -0.784 18.119 19.000 -0.161 0.000 0.814 65 A HN 0.034 8.079 8.150 -0.063 0.067 0.446 66 E N -0.978 119.218 120.200 -0.006 0.000 2.001 66 E HA -0.450 3.993 4.350 0.155 0.000 0.195 66 E C 2.661 179.362 176.600 0.169 0.000 1.002 66 E CA 3.118 59.607 56.400 0.148 0.000 0.819 66 E CB -0.002 29.830 29.700 0.221 0.000 0.769 66 E HN 0.072 8.338 8.360 0.011 0.101 0.454 67 K N -1.507 118.949 120.400 0.094 0.000 2.218 67 K HA -0.288 4.096 4.320 0.108 0.000 0.205 67 K C 2.679 179.284 176.600 0.008 0.000 1.046 67 K CA 3.127 59.452 56.287 0.063 0.000 0.933 67 K CB -0.363 32.148 32.500 0.018 0.000 0.728 67 K HN -0.589 7.698 8.250 0.061 0.000 0.454 68 C N -3.511 115.736 119.300 -0.088 0.000 2.563 68 C HA -0.186 4.223 4.460 -0.085 0.000 0.268 68 C C 0.473 175.358 174.990 -0.174 0.000 1.365 68 C CA 2.281 61.204 59.018 -0.158 0.000 1.754 68 C CB 0.367 27.906 27.740 -0.335 0.000 1.932 68 C HN -0.141 7.896 8.230 -0.116 0.124 0.536 69 L N -0.777 120.338 121.223 -0.180 0.000 2.354 69 L HA 0.035 4.270 4.340 -0.175 0.000 0.212 69 L C 0.499 177.210 176.870 -0.266 0.000 1.091 69 L CA 2.055 56.758 54.840 -0.229 0.000 0.828 69 L CB 0.708 42.589 42.059 -0.297 0.000 0.973 69 L HN -0.089 7.862 8.230 -0.134 0.198 0.461 70 H N -1.888 117.128 119.070 -0.089 0.000 2.544 70 H HA -0.005 4.512 4.556 -0.065 0.000 0.269 70 H C 0.884 176.179 175.328 -0.056 0.000 0.970 70 H CA 2.515 58.525 56.048 -0.064 0.000 1.219 70 H CB 0.504 30.241 29.762 -0.042 0.000 1.421 70 H HN 0.151 8.450 8.280 0.031 0.000 0.555 71 K N -2.694 117.721 120.400 0.025 0.000 2.365 71 K HA -0.033 4.296 4.320 0.016 0.000 0.197 71 K C 0.339 176.897 176.600 -0.070 0.000 1.042 71 K CA 1.713 57.993 56.287 -0.012 0.000 0.987 71 K CB 0.131 32.617 32.500 -0.024 0.000 0.779 71 K HN -0.512 7.698 8.250 0.002 0.040 0.484 72 I N -11.035 109.451 120.570 -0.140 0.000 4.327 72 I HA 0.138 4.199 4.170 -0.182 0.000 0.331 72 I C -0.989 175.072 176.117 -0.094 0.000 1.348 72 I CA -1.337 59.811 61.300 -0.253 0.000 1.152 72 I CB 0.768 38.338 38.000 -0.718 0.000 1.151 72 I HN -0.824 7.270 8.210 -0.130 0.038 0.410 73 N N 2.907 121.568 118.700 -0.066 0.000 2.543 73 N HA -0.278 4.465 4.740 0.005 0.000 0.289 73 N C 0.228 175.760 175.510 0.037 0.000 1.223 73 N CA 1.508 54.543 53.050 -0.024 0.000 1.080 73 N CB -1.181 37.239 38.487 -0.112 0.000 1.450 73 N HN -0.517 7.706 8.380 -0.085 0.106 0.501 74 G N 4.570 113.423 108.800 0.088 0.000 2.296 74 G HA2 -0.241 3.769 3.960 0.083 0.000 0.188 74 G HA3 -0.241 3.758 3.960 0.065 0.000 0.188 74 G C -0.858 174.106 174.900 0.107 0.000 1.000 74 G CA -0.309 44.843 45.100 0.086 0.000 0.672 74 G HN 0.124 8.473 8.290 0.134 0.021 0.483 75 K N 1.818 122.311 120.400 0.155 0.000 2.168 75 K HA 0.419 4.810 4.320 0.118 0.000 0.258 75 K C -2.327 174.418 176.600 0.242 0.000 1.010 75 K CA -2.873 53.527 56.287 0.189 0.000 0.929 75 K CB -0.300 32.315 32.500 0.190 0.000 0.998 75 K HN -0.586 7.629 8.250 0.148 0.124 0.479 76 P HA 0.020 4.513 4.420 -0.068 -0.114 0.271 76 P C -0.933 176.254 177.300 -0.188 0.000 1.226 76 P CA -0.493 62.595 63.100 -0.019 0.000 0.765 76 P CB 0.293 31.988 31.700 -0.007 0.000 0.835 77 L N 5.652 126.507 121.223 -0.614 0.000 2.319 77 L HA 0.496 3.623 4.340 -2.022 0.000 0.280 77 L C -1.967 174.623 176.870 -0.466 0.000 1.099 77 L CA -3.269 50.847 54.840 -1.208 0.000 0.828 77 L CB 0.720 41.972 42.059 -1.345 0.000 1.150 77 L HN 0.062 8.019 8.230 -0.455 0.000 0.442 78 P HA 0.052 4.409 4.420 -0.105 0.000 0.272 78 P C 0.815 178.018 177.300 -0.162 0.000 1.230 78 P CA 0.007 63.021 63.100 -0.142 0.000 0.788 78 P CB 0.605 32.266 31.700 -0.067 0.000 0.949 79 G N 1.407 110.133 108.800 -0.123 0.000 3.078 79 G HA2 -0.381 3.513 3.960 -0.109 0.000 0.227 79 G HA3 -0.381 3.407 3.960 -0.287 0.000 0.227 79 G C -0.524 174.407 174.900 0.052 0.000 1.306 79 G CA 0.284 45.312 45.100 -0.122 0.000 0.841 79 G HN 0.259 8.492 8.290 -0.095 0.000 0.530 80 A N 5.186 128.091 122.820 0.142 0.000 2.600 80 A HA -0.321 4.243 4.320 0.408 0.000 0.253 80 A C -0.753 176.900 177.584 0.115 0.000 0.997 80 A CA 0.971 53.132 52.037 0.207 0.000 0.820 80 A CB 0.008 19.041 19.000 0.054 0.000 0.888 80 A HN -0.149 7.934 8.150 0.058 0.101 0.508 81 T N 6.887 121.536 114.554 0.159 0.000 2.792 81 T HA 0.246 4.626 4.350 0.051 0.000 0.280 81 T C -0.928 173.830 174.700 0.096 0.000 0.990 81 T CA -2.324 59.831 62.100 0.092 0.000 0.960 81 T CB 1.022 69.921 68.868 0.053 0.000 0.939 81 T HN 0.042 8.441 8.240 0.265 0.000 0.439 82 P HA -0.079 4.354 4.420 0.021 0.000 0.216 82 P C -1.240 176.068 177.300 0.014 0.000 1.153 82 P CA 0.808 63.922 63.100 0.025 0.000 0.844 82 P CB 0.517 32.225 31.700 0.014 0.000 0.787 83 A N -4.496 118.328 122.820 0.007 0.000 2.573 83 A HA 0.064 4.539 4.320 -0.020 -0.166 0.299 83 A C -2.024 175.541 177.584 -0.032 0.000 1.060 83 A CA -0.214 51.813 52.037 -0.017 0.000 0.736 83 A CB 1.675 20.662 19.000 -0.022 0.000 1.280 83 A HN -0.585 7.571 8.150 0.011 0.000 0.401 84 K N 0.902 121.260 120.400 -0.069 0.000 2.439 84 K HA 0.363 4.649 4.320 -0.057 0.000 0.260 84 K C -1.723 174.794 176.600 -0.137 0.000 1.032 84 K CA -1.533 54.701 56.287 -0.087 0.000 0.882 84 K CB 4.152 36.596 32.500 -0.093 0.000 1.420 84 K HN 0.303 8.498 8.250 -0.092 0.000 0.455 85 R N 0.227 120.664 120.500 -0.105 0.000 2.532 85 R HA 0.209 4.483 4.340 -0.109 0.000 0.295 85 R C -0.274 175.976 176.300 -0.083 0.000 0.968 85 R CA -0.773 55.278 56.100 -0.082 0.000 0.916 85 R CB 1.292 31.592 30.300 -0.001 0.000 1.124 85 R HN 0.282 8.509 8.270 -0.072 0.000 0.463 86 F N 5.208 125.134 119.950 -0.039 0.000 2.495 86 F HA -0.190 4.277 4.527 -0.100 0.000 0.370 86 F C -0.430 175.349 175.800 -0.035 0.000 1.117 86 F CA 1.043 59.001 58.000 -0.071 0.000 1.060 86 F CB -0.230 38.712 39.000 -0.097 0.000 1.065 86 F HN 0.756 8.979 8.300 0.046 0.105 0.571 87 K N 6.741 127.223 120.400 0.136 0.000 2.231 87 K HA 0.239 4.676 4.320 0.196 0.000 0.275 87 K C -1.939 174.745 176.600 0.140 0.000 1.105 87 K CA -0.692 55.683 56.287 0.147 0.000 0.931 87 K CB -0.043 32.517 32.500 0.101 0.000 1.296 87 K HN -0.011 8.277 8.250 0.062 0.000 0.446 88 L N 3.931 125.298 121.223 0.240 0.000 2.370 88 L HA 0.999 5.739 4.340 0.251 -0.249 0.266 88 L C -0.151 176.912 176.870 0.322 0.000 1.002 88 L CA -1.858 53.135 54.840 0.255 0.000 0.818 88 L CB 3.078 45.196 42.059 0.098 0.000 1.325 88 L HN -0.273 8.081 8.230 0.208 0.000 0.418 89 N N -1.006 117.942 118.700 0.413 0.000 2.710 89 N HA 0.198 4.874 4.740 -0.107 0.000 0.257 89 N C -1.979 173.576 175.510 0.074 0.000 1.327 89 N CA -0.818 52.292 53.050 0.101 0.000 0.861 89 N CB 4.408 42.850 38.487 -0.074 0.000 1.532 89 N HN -0.060 8.642 8.380 0.536 0.000 0.499 90 Y N -0.896 119.436 120.300 0.054 0.000 2.717 90 Y HA -0.138 4.452 4.550 0.066 0.000 0.330 90 Y C 1.437 177.368 175.900 0.051 0.000 1.217 90 Y CA 1.492 59.627 58.100 0.059 0.000 1.506 90 Y CB -0.142 38.350 38.460 0.054 0.000 1.268 90 Y HN 0.435 8.643 8.280 -0.120 0.000 0.561 91 A N 4.545 127.540 122.820 0.291 0.000 2.131 91 A HA -0.318 4.156 4.320 0.256 0.000 0.220 91 A C 0.042 177.734 177.584 0.179 0.000 1.158 91 A CA 2.316 54.488 52.037 0.225 0.000 0.665 91 A CB -0.070 19.051 19.000 0.202 0.000 0.795 91 A HN 0.761 9.114 8.150 0.339 0.000 0.460 92 T N -1.032 113.637 114.554 0.192 0.000 3.240 92 T HA 0.068 4.521 4.350 0.172 0.000 0.248 92 T C -0.314 174.531 174.700 0.242 0.000 0.929 92 T CA -1.863 60.340 62.100 0.172 0.000 0.939 92 T CB -0.695 68.216 68.868 0.071 0.000 1.114 92 T HN -0.577 7.730 8.240 0.224 0.067 0.558 93 Y N 3.098 123.408 120.300 0.017 0.000 2.871 93 Y HA 0.124 4.660 4.550 -0.024 0.000 0.378 93 Y C -1.840 174.002 175.900 -0.096 0.000 1.069 93 Y CA -4.756 53.302 58.100 -0.069 0.000 1.662 93 Y CB -2.625 35.701 38.460 -0.223 0.000 1.561 93 Y HN -0.447 8.002 8.280 0.420 0.083 0.483 94 S N 2.388 118.119 115.700 0.051 0.000 2.485 94 S HA -0.030 4.295 4.470 -0.242 0.000 0.312 94 S C -0.161 174.366 174.600 -0.122 0.000 1.102 94 S CA -0.459 57.686 58.200 -0.092 0.000 1.066 94 S CB -1.025 62.181 63.200 0.010 0.000 1.102 94 S HN -0.535 7.740 8.310 0.137 0.118 0.519 95 G N 6.020 114.693 108.800 -0.212 0.000 2.784 95 G HA2 -0.225 3.642 3.960 -0.155 0.000 0.686 95 G HA3 -0.225 3.676 3.960 -0.098 0.000 0.686 95 G C -2.392 172.427 174.900 -0.135 0.000 1.156 95 G CA -0.845 44.166 45.100 -0.148 0.000 0.757 95 G HN -0.635 7.448 8.290 -0.346 0.000 0.642 96 P HA -0.006 4.353 4.420 -0.102 0.000 0.217 96 P C 0.416 177.686 177.300 -0.051 0.000 1.151 96 P CA 0.758 63.805 63.100 -0.088 0.000 0.828 96 P CB 0.704 32.358 31.700 -0.077 0.000 0.788 97 S N -0.955 114.719 115.700 -0.043 0.000 2.363 97 S HA -0.162 4.296 4.470 -0.020 0.000 0.218 97 S C 0.281 174.873 174.600 -0.013 0.000 1.035 97 S CA 1.380 59.565 58.200 -0.025 0.000 1.043 97 S CB 0.010 63.196 63.200 -0.024 0.000 0.986 97 S HN -0.272 8.007 8.310 -0.051 0.000 0.423 98 S N 2.262 117.954 115.700 -0.014 0.000 2.702 98 S HA -0.140 4.331 4.470 0.002 0.000 0.314 98 S C -0.958 173.657 174.600 0.023 0.000 1.244 98 S CA 1.161 59.362 58.200 0.001 0.000 1.058 98 S CB 0.423 63.624 63.200 0.000 0.000 0.783 98 S HN 0.017 8.313 8.310 -0.024 0.000 0.503 99 G N 0.000 108.822 108.800 0.037 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 4.000 3.960 0.066 0.000 0.244 99 G CA 0.000 45.145 45.100 0.075 0.000 0.502 99 G HN 0.000 8.304 8.290 0.024 0.000 0.925