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 2dzq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRK QVELLFNTRY AKAIGISEPV KVPYSKFLMH PEELFVVGLP DATA SEQUENCE EGISLRRPNC FGIAKLRKIL EASNSIQFVI KRPELLTEGV KEPSGPSSG 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 45.102 45.100 0.003 0.000 0.502 2 S N 1.224 116.926 115.700 0.002 0.000 2.515 2 S HA -0.091 4.380 4.470 0.001 0.000 0.285 2 S C 0.552 175.152 174.600 0.000 0.000 1.265 2 S CA 0.999 59.200 58.200 0.001 0.000 1.079 2 S CB 0.352 63.553 63.200 0.002 0.000 0.877 2 S HN -0.004 8.308 8.310 0.003 0.000 0.493 3 S N 4.895 120.595 115.700 0.000 0.000 3.578 3 S HA -0.269 4.201 4.470 -0.001 0.000 0.449 3 S C -0.624 173.975 174.600 -0.001 0.000 0.853 3 S CA 0.900 59.100 58.200 -0.001 0.000 1.348 3 S CB -0.609 62.591 63.200 -0.001 0.000 0.907 3 S HN 0.452 8.763 8.310 0.000 0.000 0.627 4 G N -1.055 107.744 108.800 -0.001 0.000 2.331 4 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.479 4 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.479 4 G C -3.110 171.789 174.900 -0.002 0.000 1.262 4 G CA -0.533 44.566 45.100 -0.002 0.000 1.029 4 G HN -0.117 8.172 8.290 -0.001 0.000 0.487 5 S N -0.020 115.678 115.700 -0.003 0.000 2.600 5 S HA 0.326 4.796 4.470 -0.001 0.000 0.300 5 S C -0.358 174.239 174.600 -0.004 0.000 1.087 5 S CA -1.411 56.787 58.200 -0.002 0.000 0.965 5 S CB 1.339 64.537 63.200 -0.003 0.000 1.089 5 S HN -0.053 8.254 8.310 -0.004 0.000 0.496 6 S N 4.576 120.274 115.700 -0.002 0.000 3.944 6 S HA 0.002 4.469 4.470 -0.005 0.000 0.215 6 S C 0.926 175.519 174.600 -0.011 0.000 1.220 6 S CA -0.517 57.681 58.200 -0.004 0.000 0.950 6 S CB -1.644 61.558 63.200 0.003 0.000 1.615 6 S HN 0.388 8.699 8.310 0.000 0.000 0.466 7 G N 2.042 110.833 108.800 -0.015 0.000 2.776 7 G HA2 -0.131 3.818 3.960 -0.018 0.000 0.209 7 G HA3 -0.131 3.817 3.960 -0.019 0.000 0.209 7 G C 0.434 175.314 174.900 -0.033 0.000 1.145 7 G CA 0.504 45.591 45.100 -0.021 0.000 0.791 7 G HN 0.606 8.858 8.290 -0.013 0.031 0.530 8 L N 0.401 121.601 121.223 -0.037 0.000 2.017 8 L HA -0.430 3.871 4.340 -0.064 0.000 0.208 8 L C 1.841 178.659 176.870 -0.085 0.000 1.073 8 L CA 2.559 57.362 54.840 -0.061 0.000 0.745 8 L CB -0.698 41.327 42.059 -0.057 0.000 0.894 8 L HN -0.245 7.890 8.230 -0.028 0.079 0.432 9 R N -1.439 119.025 120.500 -0.061 0.000 2.162 9 R HA -0.480 3.810 4.340 -0.082 0.000 0.245 9 R C 2.358 178.610 176.300 -0.080 0.000 1.129 9 R CA 3.927 59.990 56.100 -0.062 0.000 0.940 9 R CB -0.852 29.437 30.300 -0.018 0.000 0.875 9 R HN -0.655 7.593 8.270 -0.037 0.000 0.437 10 K N -2.243 118.124 120.400 -0.055 0.000 2.032 10 K HA -0.295 4.000 4.320 -0.041 0.000 0.209 10 K C 2.727 179.281 176.600 -0.076 0.000 1.048 10 K CA 3.038 59.294 56.287 -0.051 0.000 0.927 10 K CB -0.839 31.641 32.500 -0.033 0.000 0.712 10 K HN -0.193 8.032 8.250 -0.041 0.000 0.441 11 Q N -0.998 118.752 119.800 -0.085 0.000 2.030 11 Q HA -0.325 3.971 4.340 -0.074 0.000 0.204 11 Q C 2.536 178.440 176.000 -0.159 0.000 0.986 11 Q CA 3.035 58.780 55.803 -0.097 0.000 0.843 11 Q CB -0.021 28.668 28.738 -0.083 0.000 0.904 11 Q HN -0.648 7.510 8.270 -0.073 0.068 0.420 12 V N 0.512 120.280 119.914 -0.242 0.000 2.231 12 V HA -0.623 3.214 4.120 -0.472 0.000 0.250 12 V C 2.073 177.868 176.094 -0.497 0.000 1.058 12 V CA 4.521 66.528 62.300 -0.489 0.000 1.022 12 V CB -0.912 30.543 31.823 -0.612 0.000 0.640 12 V HN 0.812 8.751 8.190 -0.206 0.128 0.445 13 E N -0.990 119.036 120.200 -0.290 0.000 2.086 13 E HA -0.429 3.891 4.350 -0.049 0.000 0.205 13 E C 2.777 179.336 176.600 -0.069 0.000 1.027 13 E CA 3.284 59.617 56.400 -0.111 0.000 0.830 13 E CB -0.374 29.304 29.700 -0.037 0.000 0.751 13 E HN 0.124 8.348 8.360 -0.227 0.000 0.456 14 L N -0.622 120.552 121.223 -0.081 0.000 2.012 14 L HA -0.297 4.019 4.340 -0.040 0.000 0.210 14 L C 2.002 178.848 176.870 -0.040 0.000 1.073 14 L CA 3.024 57.833 54.840 -0.053 0.000 0.748 14 L CB -0.486 41.544 42.059 -0.049 0.000 0.891 14 L HN -0.363 7.743 8.230 -0.095 0.068 0.431 15 L N -0.587 120.603 121.223 -0.056 0.000 1.955 15 L HA -0.449 3.902 4.340 0.020 0.000 0.213 15 L C 1.195 178.148 176.870 0.138 0.000 1.072 15 L CA 3.683 58.537 54.840 0.023 0.000 0.755 15 L CB -0.857 41.200 42.059 -0.002 0.000 0.888 15 L HN 0.077 8.155 8.230 -0.117 0.081 0.432 16 F N -1.784 118.158 119.950 -0.014 0.000 2.043 16 F HA -0.503 4.041 4.527 0.028 0.000 0.297 16 F C 2.369 177.854 175.800 -0.525 0.000 1.121 16 F CA 2.137 60.086 58.000 -0.086 0.000 1.199 16 F CB -1.921 37.215 39.000 0.227 0.000 0.968 16 F HN 0.454 8.700 8.300 0.077 0.100 0.478 17 N N -0.444 118.230 118.700 -0.044 0.000 2.018 17 N HA -0.253 4.479 4.740 -0.182 -0.102 0.196 17 N C 2.530 177.965 175.510 -0.125 0.000 1.043 17 N CA 3.299 56.278 53.050 -0.118 0.000 0.856 17 N CB -0.441 38.013 38.487 -0.056 0.000 1.042 17 N HN 0.550 8.859 8.380 0.072 0.114 0.423 18 T N 2.731 117.230 114.554 -0.093 0.000 2.635 18 T HA -0.438 3.880 4.350 -0.053 0.000 0.267 18 T C 2.174 176.798 174.700 -0.126 0.000 1.040 18 T CA 4.119 66.173 62.100 -0.076 0.000 1.156 18 T CB -0.400 68.443 68.868 -0.041 0.000 0.863 18 T HN 0.587 8.653 8.240 -0.062 0.137 0.430 19 R N -0.046 120.323 120.500 -0.218 0.000 2.083 19 R HA -0.359 3.930 4.340 -0.086 0.000 0.237 19 R C 2.418 178.508 176.300 -0.350 0.000 1.137 19 R CA 2.564 58.505 56.100 -0.265 0.000 0.951 19 R CB -0.688 29.438 30.300 -0.290 0.000 0.851 19 R HN 0.555 8.585 8.270 -0.202 0.119 0.434 20 Y N 0.526 120.332 120.300 -0.822 0.000 2.151 20 Y HA -0.430 3.932 4.550 -0.314 0.000 0.284 20 Y C 2.338 178.134 175.900 -0.173 0.000 1.166 20 Y CA 2.955 60.776 58.100 -0.465 0.000 1.163 20 Y CB -0.374 37.826 38.460 -0.432 0.000 0.974 20 Y HN 0.305 7.903 8.280 -0.841 0.177 0.511 21 A N -1.863 120.895 122.820 -0.102 0.000 1.884 21 A HA -0.442 3.807 4.320 -0.118 0.000 0.219 21 A C 1.950 179.455 177.584 -0.132 0.000 1.197 21 A CA 3.280 55.253 52.037 -0.107 0.000 0.637 21 A CB -1.178 17.791 19.000 -0.051 0.000 0.827 21 A HN 0.211 8.247 8.150 -0.057 0.080 0.450 22 K N -1.314 119.026 120.400 -0.100 0.000 2.211 22 K HA -0.286 3.998 4.320 -0.059 0.000 0.204 22 K C 1.234 177.783 176.600 -0.085 0.000 1.047 22 K CA 2.510 58.757 56.287 -0.067 0.000 0.935 22 K CB -0.233 32.250 32.500 -0.028 0.000 0.728 22 K HN -0.274 7.843 8.250 -0.093 0.077 0.452 23 A N -2.907 119.834 122.820 -0.132 0.000 2.119 23 A HA -0.108 4.167 4.320 -0.074 0.000 0.216 23 A C 0.925 178.373 177.584 -0.227 0.000 1.152 23 A CA 1.973 53.922 52.037 -0.146 0.000 0.708 23 A CB 0.140 19.076 19.000 -0.107 0.000 0.805 23 A HN 0.049 7.926 8.150 -0.163 0.175 0.460 24 I N -9.095 111.318 120.570 -0.263 0.000 4.154 24 I HA 0.381 4.433 4.170 -0.197 0.000 0.334 24 I C 0.365 176.405 176.117 -0.128 0.000 1.371 24 I CA -0.884 60.282 61.300 -0.222 0.000 1.110 24 I CB 0.965 38.787 38.000 -0.296 0.000 1.085 24 I HN -0.049 7.802 8.210 -0.253 0.208 0.398 25 G N 0.608 109.345 108.800 -0.105 0.000 2.176 25 G HA2 -0.407 3.519 3.960 -0.056 0.000 0.252 25 G HA3 -0.407 3.518 3.960 -0.059 0.000 0.252 25 G C -0.929 173.937 174.900 -0.057 0.000 1.024 25 G CA 0.603 45.663 45.100 -0.067 0.000 0.755 25 G HN -0.101 7.920 8.290 -0.114 0.201 0.507 26 I N -1.155 119.374 120.570 -0.067 0.000 2.498 26 I HA 0.159 4.306 4.170 -0.038 0.000 0.301 26 I C -0.417 175.677 176.117 -0.038 0.000 0.984 26 I CA -1.068 60.204 61.300 -0.048 0.000 1.204 26 I CB 1.747 39.720 38.000 -0.046 0.000 1.362 26 I HN 0.338 8.321 8.210 -0.090 0.172 0.471 27 S N 2.772 118.456 115.700 -0.026 0.000 2.421 27 S HA -0.099 4.357 4.470 -0.023 0.000 0.224 27 S C 0.086 174.674 174.600 -0.020 0.000 1.035 27 S CA 1.421 59.609 58.200 -0.021 0.000 0.953 27 S CB 0.438 63.629 63.200 -0.016 0.000 0.810 27 S HN 0.246 8.542 8.310 -0.023 0.000 0.497 28 E N 1.308 121.498 120.200 -0.017 0.000 2.312 28 E HA 0.100 4.441 4.350 -0.015 0.000 0.259 28 E C -2.049 174.543 176.600 -0.014 0.000 1.122 28 E CA -2.162 54.230 56.400 -0.014 0.000 0.922 28 E CB -0.098 29.596 29.700 -0.010 0.000 1.109 28 E HN -0.396 7.955 8.360 -0.016 0.000 0.442 29 P HA -0.059 4.350 4.420 -0.020 0.000 0.280 29 P C -1.657 175.645 177.300 0.004 0.000 1.244 29 P CA -0.457 62.634 63.100 -0.015 0.000 0.784 29 P CB 0.401 32.087 31.700 -0.024 0.000 0.913 30 V N 2.858 122.793 119.914 0.035 0.000 3.113 30 V HA 0.345 4.486 4.120 0.036 0.000 0.316 30 V C -1.023 175.065 176.094 -0.010 0.000 1.125 30 V CA -2.781 59.565 62.300 0.076 0.000 1.026 30 V CB 4.779 36.724 31.823 0.203 0.000 1.080 30 V HN -0.384 7.721 8.190 0.040 0.109 0.444 31 K N 2.083 122.441 120.400 -0.070 0.000 2.355 31 K HA -0.062 4.123 4.320 -0.226 0.000 0.270 31 K C -1.659 174.567 176.600 -0.624 0.000 1.003 31 K CA 0.308 56.450 56.287 -0.243 0.000 0.957 31 K CB 0.382 32.781 32.500 -0.168 0.000 0.939 31 K HN 0.014 8.259 8.250 -0.009 0.000 0.482 32 V N 3.184 122.657 119.914 -0.735 0.000 2.357 32 V HA 0.344 3.439 4.120 -1.708 0.000 0.284 32 V C -1.713 173.887 176.094 -0.823 0.000 1.018 32 V CA -3.525 58.157 62.300 -1.029 0.000 0.841 32 V CB 1.744 33.156 31.823 -0.685 0.000 0.991 32 V HN 0.083 7.910 8.190 -0.605 0.000 0.437 33 P HA 0.281 4.598 4.420 -0.171 0.000 0.241 33 P C -0.147 177.241 177.300 0.147 0.000 1.760 33 P CA -0.689 62.356 63.100 -0.093 0.000 1.081 33 P CB -1.821 29.940 31.700 0.102 0.000 1.975 34 Y N 3.431 123.763 120.300 0.053 0.000 2.029 34 Y HA -0.651 3.888 4.550 -0.018 0.000 0.269 34 Y C 1.940 177.956 175.900 0.194 0.000 1.201 34 Y CA 2.999 61.144 58.100 0.075 0.000 1.115 34 Y CB -1.724 36.762 38.460 0.044 0.000 0.945 34 Y HN 0.268 8.135 8.280 -0.619 0.042 0.497 35 S N -1.500 114.392 115.700 0.319 0.000 2.380 35 S HA -0.523 4.059 4.470 0.187 0.000 0.229 35 S C 2.250 177.004 174.600 0.256 0.000 1.050 35 S CA 3.037 61.371 58.200 0.223 0.000 1.100 35 S CB -0.888 62.408 63.200 0.161 0.000 0.984 35 S HN 0.257 8.743 8.310 0.294 0.000 0.434 36 K N 1.568 122.151 120.400 0.306 0.000 2.089 36 K HA -0.258 4.327 4.320 0.442 0.000 0.210 36 K C 2.610 179.390 176.600 0.300 0.000 1.048 36 K CA 2.496 58.983 56.287 0.334 0.000 0.926 36 K CB -0.812 31.828 32.500 0.235 0.000 0.714 36 K HN -0.395 7.958 8.250 0.276 0.062 0.448 37 F N -2.061 117.994 119.950 0.174 0.000 2.456 37 F HA -0.122 4.760 4.527 0.157 -0.261 0.298 37 F C 2.138 178.003 175.800 0.108 0.000 1.104 37 F CA 2.704 60.788 58.000 0.141 0.000 1.435 37 F CB -0.018 39.044 39.000 0.103 0.000 1.078 37 F HN -0.240 8.404 8.300 0.749 0.106 0.546 38 L N -1.281 120.101 121.223 0.265 0.000 2.034 38 L HA -0.370 4.045 4.340 0.125 0.000 0.203 38 L C 2.007 178.892 176.870 0.025 0.000 1.074 38 L CA 2.975 57.893 54.840 0.130 0.000 0.748 38 L CB -0.056 42.070 42.059 0.111 0.000 0.905 38 L HN 0.416 8.552 8.230 0.305 0.276 0.439 39 M N -5.281 114.289 119.600 -0.050 0.000 2.374 39 M HA -0.239 4.118 4.480 -0.205 0.000 0.264 39 M C 0.538 176.512 176.300 -0.542 0.000 1.067 39 M CA 2.543 57.656 55.300 -0.313 0.000 1.103 39 M CB 0.893 33.235 32.600 -0.431 0.000 1.402 39 M HN 0.252 8.437 8.290 0.025 0.120 0.444 40 H N -3.977 115.113 119.070 0.033 0.000 2.379 40 H HA 0.600 5.164 4.556 0.013 0.000 0.229 40 H C -2.136 173.201 175.328 0.016 0.000 1.423 40 H CA -2.530 53.520 56.048 0.004 0.000 1.375 40 H CB -0.603 29.136 29.762 -0.039 0.000 1.592 40 H HN -0.597 7.596 8.280 0.050 0.118 0.507 41 P HA 0.120 4.954 4.420 0.200 -0.293 0.225 41 P C 0.472 177.884 177.300 0.186 0.000 1.156 41 P CA 1.308 64.498 63.100 0.150 0.000 0.787 41 P CB 0.317 32.072 31.700 0.091 0.000 0.802 42 E N -1.760 118.522 120.200 0.137 0.000 2.230 42 E HA -0.211 4.185 4.350 0.076 0.000 0.192 42 E C 0.293 177.027 176.600 0.223 0.000 0.987 42 E CA 2.291 58.768 56.400 0.128 0.000 0.841 42 E CB -0.303 29.436 29.700 0.066 0.000 0.783 42 E HN 0.062 8.462 8.360 0.109 0.026 0.481 43 E N -1.784 118.515 120.200 0.165 0.000 2.079 43 E HA 0.060 4.466 4.350 0.093 0.000 0.191 43 E C -0.376 176.181 176.600 -0.073 0.000 0.961 43 E CA 1.730 58.168 56.400 0.064 0.000 0.823 43 E CB 1.015 30.708 29.700 -0.012 0.000 0.789 43 E HN -0.092 8.254 8.360 0.152 0.105 0.459 44 L N -1.806 119.299 121.223 -0.196 0.000 2.298 44 L HA 0.422 4.341 4.340 -0.702 0.000 0.284 44 L C -1.371 175.337 176.870 -0.269 0.000 1.013 44 L CA -0.699 53.730 54.840 -0.685 0.000 0.824 44 L CB 0.580 41.780 42.059 -1.431 0.000 1.221 44 L HN -0.014 8.052 8.230 -0.084 0.113 0.418 45 F N -0.320 119.635 119.950 0.007 0.000 2.869 45 F HA 0.560 5.306 4.527 0.364 0.000 0.325 45 F C -2.693 173.174 175.800 0.111 0.000 1.184 45 F CA -2.063 56.050 58.000 0.188 0.000 0.951 45 F CB 1.979 41.007 39.000 0.046 0.000 1.421 45 F HN -0.093 7.723 8.300 -0.808 0.000 0.501 46 V N -0.780 119.283 119.914 0.249 0.000 2.656 46 V HA 0.667 4.887 4.120 -0.107 -0.164 0.307 46 V C -0.618 175.573 176.094 0.162 0.000 1.051 46 V CA -0.809 61.455 62.300 -0.061 0.000 0.893 46 V CB 3.016 34.479 31.823 -0.599 0.000 0.999 46 V HN 0.047 8.409 8.190 0.286 0.000 0.426 47 V N -0.071 119.941 119.914 0.162 0.000 2.815 47 V HA 0.535 4.725 4.120 0.118 0.000 0.314 47 V C -0.413 175.739 176.094 0.096 0.000 1.064 47 V CA -2.342 60.049 62.300 0.152 0.000 0.952 47 V CB 2.640 34.595 31.823 0.220 0.000 1.020 47 V HN 0.905 9.050 8.190 0.129 0.122 0.439 48 G N 0.491 109.334 108.800 0.071 0.000 2.279 48 G HA2 -0.299 3.694 3.960 0.055 0.000 0.223 48 G HA3 -0.299 3.887 3.960 0.077 -0.179 0.223 48 G C -0.779 174.151 174.900 0.050 0.000 1.015 48 G CA 0.327 45.465 45.100 0.063 0.000 0.621 48 G HN 0.207 8.533 8.290 0.060 0.000 0.506 49 L N 0.483 121.730 121.223 0.040 0.000 2.558 49 L HA -0.211 4.153 4.340 0.040 0.000 0.301 49 L C -0.917 175.968 176.870 0.025 0.000 1.267 49 L CA -0.270 54.587 54.840 0.027 0.000 0.854 49 L CB -0.408 41.651 42.059 0.000 0.000 1.103 49 L HN -0.114 8.054 8.230 0.036 0.084 0.522 50 P HA 0.076 4.509 4.420 0.021 0.000 0.293 50 P C -1.163 176.152 177.300 0.024 0.000 1.298 50 P CA -1.005 62.107 63.100 0.020 0.000 0.757 50 P CB 0.777 32.486 31.700 0.015 0.000 1.262 51 E N -0.480 119.735 120.200 0.024 0.000 2.331 51 E HA -0.163 4.201 4.350 0.024 0.000 0.272 51 E C 0.989 177.613 176.600 0.039 0.000 1.036 51 E CA 0.575 56.991 56.400 0.026 0.000 0.864 51 E CB 0.551 30.263 29.700 0.020 0.000 1.035 51 E HN 0.110 8.483 8.360 0.022 0.000 0.408 52 G N 3.381 112.207 108.800 0.043 0.000 2.198 52 G HA2 -0.238 3.752 3.960 0.050 0.000 0.260 52 G HA3 -0.238 3.754 3.960 0.055 0.000 0.260 52 G C -1.315 173.649 174.900 0.107 0.000 1.025 52 G CA 0.400 45.536 45.100 0.060 0.000 0.769 52 G HN 0.403 8.714 8.290 0.034 0.000 0.507 53 I N -3.074 117.561 120.570 0.108 0.000 2.752 53 I HA 0.168 4.535 4.170 0.329 0.000 0.295 53 I C -2.043 174.153 176.117 0.132 0.000 1.219 53 I CA -1.006 60.398 61.300 0.173 0.000 1.030 53 I CB 3.163 41.208 38.000 0.074 0.000 1.259 53 I HN -0.759 7.478 8.210 0.072 0.016 0.423 54 S N 1.040 116.875 115.700 0.224 0.000 3.331 54 S HA 0.167 4.666 4.470 0.048 0.000 0.316 54 S C -1.856 172.806 174.600 0.102 0.000 1.104 54 S CA -1.409 56.865 58.200 0.123 0.000 0.977 54 S CB 2.026 65.290 63.200 0.107 0.000 1.370 54 S HN -0.142 8.453 8.310 0.475 0.000 0.731 55 L N 2.270 123.508 121.223 0.024 0.000 2.265 55 L HA 0.173 4.348 4.340 -0.274 0.000 0.289 55 L C -1.514 175.363 176.870 0.012 0.000 1.033 55 L CA -0.218 54.546 54.840 -0.126 0.000 0.814 55 L CB 0.438 42.335 42.059 -0.269 0.000 1.203 55 L HN 0.215 8.464 8.230 0.031 0.000 0.423 56 R N 1.711 122.271 120.500 0.101 0.000 2.741 56 R HA 0.184 4.359 4.340 -0.274 0.000 0.276 56 R C -1.740 174.545 176.300 -0.024 0.000 1.028 56 R CA -1.698 54.394 56.100 -0.012 0.000 0.865 56 R CB 3.261 33.548 30.300 -0.022 0.000 1.268 56 R HN -0.024 8.349 8.270 0.172 0.000 0.475 57 R N 0.790 121.098 120.500 -0.319 0.000 2.583 57 R HA -0.042 4.031 4.340 -0.445 0.000 0.274 57 R C -0.606 175.808 176.300 0.190 0.000 0.998 57 R CA 0.268 56.255 56.100 -0.189 0.000 1.081 57 R CB 0.201 30.443 30.300 -0.097 0.000 0.940 57 R HN 0.199 8.260 8.270 -0.348 0.000 0.413 58 P HA 0.063 4.647 4.420 0.274 0.000 0.228 58 P C -2.185 175.195 177.300 0.134 0.000 1.748 58 P CA 0.092 63.284 63.100 0.153 0.000 0.909 58 P CB -1.501 30.162 31.700 -0.061 0.000 1.882 59 N N -0.551 118.247 118.700 0.164 0.000 2.271 59 N HA 0.016 4.801 4.740 0.075 0.000 0.267 59 N C 0.412 175.948 175.510 0.043 0.000 0.987 59 N CA 1.479 54.576 53.050 0.080 0.000 0.824 59 N CB 1.580 40.091 38.487 0.040 0.000 1.775 59 N HN 0.105 8.522 8.380 0.209 0.089 0.728 60 C N 0.745 120.022 119.300 -0.038 0.000 2.410 60 C HA -0.234 4.160 4.460 -0.111 0.000 0.281 60 C C 0.590 175.464 174.990 -0.193 0.000 1.318 60 C CA 2.419 61.333 59.018 -0.174 0.000 1.776 60 C CB -0.171 27.377 27.740 -0.319 0.000 1.942 60 C HN -0.536 7.671 8.230 -0.037 0.000 0.508 61 F N -1.212 118.728 119.950 -0.016 0.000 2.435 61 F HA -0.064 4.459 4.527 -0.006 0.000 0.316 61 F C -0.204 175.590 175.800 -0.010 0.000 1.220 61 F CA 1.163 59.158 58.000 -0.008 0.000 1.241 61 F CB 0.868 39.868 39.000 0.001 0.000 1.234 61 F HN -1.012 7.374 8.300 0.173 0.018 0.569 62 G N -1.851 107.076 108.800 0.212 0.000 2.417 62 G HA2 0.138 4.145 3.960 0.078 0.000 0.334 62 G HA3 0.138 4.148 3.960 0.083 0.000 0.334 62 G C -0.281 174.669 174.900 0.083 0.000 1.150 62 G CA -1.731 43.432 45.100 0.106 0.000 0.923 62 G HN -0.190 8.264 8.290 0.272 0.000 0.485 63 I N 2.488 123.086 120.570 0.047 0.000 2.091 63 I HA -0.656 3.524 4.170 0.017 0.000 0.240 63 I C 1.588 177.716 176.117 0.019 0.000 1.046 63 I CA 4.499 65.814 61.300 0.024 0.000 1.306 63 I CB -0.092 37.917 38.000 0.014 0.000 1.018 63 I HN 0.469 8.703 8.210 0.040 0.000 0.404 64 A N -1.469 121.366 122.820 0.025 0.000 1.884 64 A HA -0.493 3.834 4.320 0.012 0.000 0.219 64 A C 1.857 179.453 177.584 0.021 0.000 1.197 64 A CA 3.741 55.791 52.037 0.021 0.000 0.637 64 A CB -1.092 17.923 19.000 0.026 0.000 0.827 64 A HN 0.411 8.578 8.150 0.028 0.000 0.450 65 K N -1.395 119.033 120.400 0.047 0.000 1.985 65 K HA -0.384 3.956 4.320 0.034 0.000 0.210 65 K C 2.514 179.092 176.600 -0.038 0.000 1.047 65 K CA 3.199 59.512 56.287 0.044 0.000 0.932 65 K CB -0.416 32.185 32.500 0.168 0.000 0.716 65 K HN -0.815 7.399 8.250 0.069 0.077 0.439 66 L N -1.488 119.715 121.223 -0.034 0.000 2.010 66 L HA -0.535 3.689 4.340 -0.193 0.000 0.219 66 L C 2.234 179.050 176.870 -0.090 0.000 1.077 66 L CA 3.239 58.019 54.840 -0.099 0.000 0.773 66 L CB -0.674 41.353 42.059 -0.054 0.000 0.892 66 L HN 0.571 8.700 8.230 0.031 0.119 0.436 67 R N -2.303 118.169 120.500 -0.047 0.000 2.082 67 R HA -0.460 3.854 4.340 -0.043 0.000 0.234 67 R C 2.131 178.411 176.300 -0.033 0.000 1.136 67 R CA 3.673 59.752 56.100 -0.036 0.000 0.935 67 R CB -0.433 29.856 30.300 -0.018 0.000 0.842 67 R HN 0.352 8.512 8.270 -0.027 0.094 0.430 68 K N -0.309 120.076 120.400 -0.025 0.000 2.032 68 K HA -0.380 3.937 4.320 -0.006 0.000 0.218 68 K C 2.599 179.187 176.600 -0.020 0.000 1.054 68 K CA 3.495 59.773 56.287 -0.015 0.000 0.941 68 K CB -0.293 32.203 32.500 -0.007 0.000 0.720 68 K HN -0.286 7.953 8.250 -0.018 0.000 0.449 69 I N -1.118 119.423 120.570 -0.048 0.000 2.118 69 I HA -0.513 3.660 4.170 0.006 0.000 0.241 69 I C 2.792 178.905 176.117 -0.006 0.000 1.070 69 I CA 3.749 65.032 61.300 -0.028 0.000 1.327 69 I CB -0.004 37.947 38.000 -0.082 0.000 1.034 69 I HN -0.165 7.997 8.210 -0.080 0.000 0.405 70 L N -1.628 119.567 121.223 -0.046 0.000 2.127 70 L HA -0.387 3.933 4.340 -0.033 0.000 0.211 70 L C 2.658 179.523 176.870 -0.008 0.000 1.089 70 L CA 2.958 57.776 54.840 -0.037 0.000 0.757 70 L CB -0.592 41.432 42.059 -0.058 0.000 0.899 70 L HN 0.005 8.127 8.230 -0.075 0.063 0.434 71 E N -1.238 118.958 120.200 -0.006 0.000 2.216 71 E HA -0.195 4.156 4.350 0.002 0.000 0.192 71 E C 0.722 177.332 176.600 0.016 0.000 0.988 71 E CA 2.212 58.614 56.400 0.003 0.000 0.834 71 E CB 0.047 29.748 29.700 0.001 0.000 0.772 71 E HN 0.549 8.656 8.360 -0.014 0.245 0.479 72 A N -2.033 120.801 122.820 0.024 0.000 2.610 72 A HA 0.345 4.686 4.320 0.035 0.000 0.286 72 A C -0.441 177.181 177.584 0.063 0.000 1.306 72 A CA -1.008 51.053 52.037 0.039 0.000 0.942 72 A CB -0.284 18.738 19.000 0.037 0.000 1.112 72 A HN 0.077 7.990 8.150 0.019 0.248 0.527 73 S N 1.136 116.871 115.700 0.059 0.000 2.344 73 S HA -0.384 4.159 4.470 0.123 0.000 0.217 73 S C 1.803 176.453 174.600 0.084 0.000 1.033 73 S CA 3.864 62.114 58.200 0.082 0.000 1.017 73 S CB 0.021 63.252 63.200 0.053 0.000 0.941 73 S HN -0.465 7.705 8.310 0.039 0.163 0.430 74 N N -0.303 118.432 118.700 0.057 0.000 2.132 74 N HA -0.279 4.493 4.740 0.052 0.000 0.191 74 N C 1.038 176.586 175.510 0.063 0.000 1.015 74 N CA 2.316 55.397 53.050 0.053 0.000 0.864 74 N CB -0.906 37.603 38.487 0.037 0.000 1.006 74 N HN 0.574 8.980 8.380 0.044 0.000 0.430 75 S N -1.342 114.396 115.700 0.063 0.000 2.357 75 S HA -0.136 4.369 4.470 0.059 0.000 0.221 75 S C 0.986 175.640 174.600 0.090 0.000 1.031 75 S CA 2.097 60.336 58.200 0.065 0.000 0.982 75 S CB 0.472 63.704 63.200 0.053 0.000 0.853 75 S HN -0.212 8.049 8.310 0.057 0.083 0.458 76 I N 3.626 124.261 120.570 0.110 0.000 3.058 76 I HA -0.289 4.134 4.170 0.117 -0.182 0.299 76 I C -0.783 175.445 176.117 0.186 0.000 1.238 76 I CA 2.475 63.865 61.300 0.150 0.000 1.423 76 I CB 0.438 38.563 38.000 0.209 0.000 1.330 76 I HN 0.409 8.480 8.210 0.103 0.202 0.589 77 Q N 1.906 121.839 119.800 0.221 0.000 2.518 77 Q HA 0.129 4.663 4.340 0.323 0.000 0.254 77 Q C -2.279 173.898 176.000 0.295 0.000 0.962 77 Q CA -0.752 55.212 55.803 0.268 0.000 0.982 77 Q CB 4.085 32.922 28.738 0.166 0.000 1.516 77 Q HN 0.374 8.744 8.270 0.167 0.000 0.426 78 F N 5.728 125.711 119.950 0.055 0.000 2.377 78 F HA 0.193 4.902 4.527 0.099 -0.122 0.360 78 F C -0.145 175.654 175.800 -0.001 0.000 1.147 78 F CA -0.734 57.315 58.000 0.080 0.000 1.170 78 F CB -0.342 38.744 39.000 0.143 0.000 1.339 78 F HN 0.433 9.097 8.300 0.608 0.000 0.552 79 V N 5.697 125.561 119.914 -0.083 0.000 2.498 79 V HA 0.042 4.090 4.120 -0.120 0.000 0.279 79 V C -1.199 174.605 176.094 -0.483 0.000 1.048 79 V CA -0.691 61.419 62.300 -0.318 0.000 0.967 79 V CB 0.763 32.320 31.823 -0.443 0.000 0.988 79 V HN -0.045 8.043 8.190 -0.169 0.000 0.473 80 I N 6.622 127.029 120.570 -0.272 0.000 2.377 80 I HA 0.117 4.074 4.170 -0.354 0.000 0.293 80 I C -0.436 175.552 176.117 -0.216 0.000 0.987 80 I CA -2.051 59.096 61.300 -0.255 0.000 1.185 80 I CB 0.251 38.163 38.000 -0.145 0.000 1.341 80 I HN 0.380 8.488 8.210 -0.171 0.000 0.455 81 K N 6.834 127.108 120.400 -0.211 0.000 2.344 81 K HA 0.068 4.346 4.320 -0.071 0.000 0.200 81 K C -0.444 176.103 176.600 -0.089 0.000 1.132 81 K CA 0.392 56.620 56.287 -0.099 0.000 0.935 81 K CB 1.574 34.066 32.500 -0.014 0.000 1.089 81 K HN 0.065 8.155 8.250 -0.266 0.000 0.496 82 R N -0.720 119.704 120.500 -0.127 0.000 2.576 82 R HA 0.479 4.763 4.340 -0.093 0.000 0.283 82 R C -1.853 174.356 176.300 -0.153 0.000 1.493 82 R CA -2.318 53.709 56.100 -0.122 0.000 1.170 82 R CB 0.656 30.884 30.300 -0.120 0.000 1.189 82 R HN -0.529 7.637 8.270 -0.173 0.000 0.542 83 P HA -0.049 4.310 4.420 -0.103 0.000 0.231 83 P C 0.425 177.674 177.300 -0.084 0.000 1.168 83 P CA 1.286 64.328 63.100 -0.096 0.000 0.779 83 P CB 0.326 31.980 31.700 -0.077 0.000 0.844 84 E N -4.102 116.043 120.200 -0.092 0.000 2.267 84 E HA -0.266 4.049 4.350 -0.058 0.000 0.197 84 E C 0.303 176.838 176.600 -0.108 0.000 0.998 84 E CA 2.036 58.387 56.400 -0.081 0.000 0.830 84 E CB -1.528 28.128 29.700 -0.074 0.000 0.751 84 E HN 0.290 8.554 8.360 -0.095 0.039 0.491 85 L N -3.107 118.009 121.223 -0.179 0.000 2.027 85 L HA -0.242 3.943 4.340 -0.258 0.000 0.206 85 L C 2.132 178.932 176.870 -0.117 0.000 1.074 85 L CA 1.576 56.257 54.840 -0.266 0.000 0.745 85 L CB 0.179 41.888 42.059 -0.583 0.000 0.898 85 L HN -0.838 7.243 8.230 -0.193 0.032 0.433 86 L N -3.935 117.251 121.223 -0.063 0.000 2.021 86 L HA -0.360 4.016 4.340 0.060 0.000 0.215 86 L C 1.015 177.899 176.870 0.023 0.000 1.074 86 L CA 2.186 57.043 54.840 0.027 0.000 0.760 86 L CB -0.419 41.689 42.059 0.082 0.000 0.889 86 L HN -0.628 7.467 8.230 -0.084 0.085 0.433 87 T N -4.913 109.640 114.554 -0.001 0.000 3.185 87 T HA -0.103 4.257 4.350 0.016 0.000 0.287 87 T C -0.627 174.071 174.700 -0.002 0.000 1.051 87 T CA 0.051 62.153 62.100 0.003 0.000 1.051 87 T CB -0.591 68.275 68.868 -0.004 0.000 1.034 87 T HN -0.686 7.549 8.240 -0.019 -0.006 0.685 88 E N 4.683 124.891 120.200 0.013 0.000 2.392 88 E HA 0.116 4.472 4.350 0.010 0.000 0.279 88 E C -0.813 175.803 176.600 0.027 0.000 0.964 88 E CA -0.703 55.708 56.400 0.018 0.000 0.777 88 E CB 3.404 33.118 29.700 0.024 0.000 1.249 88 E HN -0.287 8.086 8.360 0.023 0.000 0.449 89 G N 1.091 109.906 108.800 0.026 0.000 2.731 89 G HA2 0.206 4.184 3.960 0.030 0.000 0.309 89 G HA3 0.206 4.179 3.960 0.021 0.000 0.309 89 G C -1.818 173.097 174.900 0.024 0.000 1.273 89 G CA -0.235 44.880 45.100 0.026 0.000 0.798 89 G HN -0.128 8.175 8.290 0.023 0.000 0.509 90 V N 0.500 120.427 119.914 0.021 0.000 2.667 90 V HA 0.379 4.512 4.120 0.020 0.000 0.308 90 V C -1.195 174.908 176.094 0.015 0.000 1.048 90 V CA -0.803 61.508 62.300 0.019 0.000 0.928 90 V CB 1.569 33.403 31.823 0.019 0.000 1.004 90 V HN -0.014 8.188 8.190 0.020 0.000 0.444 91 K N 3.866 124.274 120.400 0.013 0.000 2.469 91 K HA 0.399 4.725 4.320 0.010 0.000 0.268 91 K C -1.524 175.081 176.600 0.010 0.000 1.027 91 K CA -0.908 55.386 56.287 0.011 0.000 0.893 91 K CB 1.482 33.988 32.500 0.010 0.000 1.460 91 K HN 0.163 8.422 8.250 0.014 0.000 0.449 92 E N 0.892 121.097 120.200 0.008 0.000 2.242 92 E HA 0.283 4.638 4.350 0.008 0.000 0.275 92 E C -2.108 174.496 176.600 0.007 0.000 1.002 92 E CA -2.090 54.315 56.400 0.007 0.000 0.841 92 E CB 0.585 30.289 29.700 0.007 0.000 1.109 92 E HN 0.070 8.434 8.360 0.008 0.000 0.394 93 P HA 0.143 4.567 4.420 0.006 0.000 0.278 93 P C -1.179 176.124 177.300 0.005 0.000 1.238 93 P CA -0.203 62.901 63.100 0.006 0.000 0.794 93 P CB 0.600 32.304 31.700 0.006 0.000 0.955 94 S N 0.656 116.359 115.700 0.005 0.000 2.565 94 S HA -0.014 4.458 4.470 0.004 0.000 0.276 94 S C 0.766 175.368 174.600 0.004 0.000 1.326 94 S CA -0.106 58.096 58.200 0.004 0.000 1.045 94 S CB 0.345 63.548 63.200 0.004 0.000 0.918 94 S HN -0.073 8.240 8.310 0.005 0.000 0.505 95 G N 2.467 111.269 108.800 0.003 0.000 2.522 95 G HA2 0.255 4.217 3.960 0.003 0.000 0.304 95 G HA3 0.255 4.217 3.960 0.003 0.000 0.304 95 G C -0.976 173.926 174.900 0.003 0.000 1.210 95 G CA -1.652 43.450 45.100 0.003 0.000 0.960 95 G HN 0.098 8.390 8.290 0.003 0.000 0.497 96 P HA 0.033 4.454 4.420 0.002 0.000 0.214 96 P C -0.855 176.447 177.300 0.002 0.000 1.162 96 P CA 0.496 63.597 63.100 0.002 0.000 0.871 96 P CB 0.542 32.244 31.700 0.002 0.000 0.783 97 S N -3.114 112.587 115.700 0.002 0.000 2.587 97 S HA 0.111 4.582 4.470 0.002 0.000 0.269 97 S C -1.757 172.844 174.600 0.002 0.000 1.154 97 S CA -0.658 57.543 58.200 0.002 0.000 0.824 97 S CB 1.633 64.834 63.200 0.002 0.000 1.118 97 S HN -0.628 7.684 8.310 0.002 0.000 0.462 98 S N 1.172 116.873 115.700 0.002 0.000 2.537 98 S HA 0.281 4.752 4.470 0.002 0.000 0.301 98 S C -0.293 174.308 174.600 0.002 0.000 1.092 98 S CA 0.205 58.407 58.200 0.002 0.000 1.048 98 S CB 0.399 63.600 63.200 0.002 0.000 1.053 98 S HN 0.307 8.619 8.310 0.002 0.000 0.501 99 G N 0.000 108.801 108.800 0.002 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 99 G CA 0.000 45.101 45.100 0.002 0.000 0.502 99 G HN 0.000 8.291 8.290 0.002 0.000 0.925