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 3kcw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDTALIFTLA WNVKQLAFDY TPNWGRGRPS SFIDTVTFPT VLTDKAYTYR DATA SEQUENCE VVVSGKDLGV RPSYAVESDG SQKINFLEYN SGYGIADTNT IQVYVIDPDT DATA SEQUENCE GNNFIVAQWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 D N 2.215 122.616 120.400 0.002 0.000 2.363 3 D HA 0.174 4.814 4.640 -0.000 0.000 0.214 3 D C 1.323 177.605 176.300 -0.029 0.000 1.093 3 D CA 0.198 54.193 54.000 -0.009 0.000 0.837 3 D CB 0.073 40.865 40.800 -0.014 0.000 0.948 3 D HN 0.417 nan 8.370 nan 0.000 0.507 4 T N 0.101 114.646 114.554 -0.014 0.000 2.746 4 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 4 T C 2.127 176.851 174.700 0.040 0.000 1.039 4 T CA 1.667 63.752 62.100 -0.025 0.000 1.142 4 T CB -0.364 68.551 68.868 0.078 0.000 0.866 4 T HN 0.404 nan 8.240 nan 0.000 0.444 5 A N 1.309 124.184 122.820 0.091 0.000 1.933 5 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 5 A C 2.310 179.951 177.584 0.094 0.000 1.175 5 A CA 1.156 53.269 52.037 0.125 0.000 0.628 5 A CB -0.797 18.253 19.000 0.083 0.000 0.814 5 A HN 0.487 nan 8.150 nan 0.000 0.444 6 L N -0.390 120.857 121.223 0.040 0.000 2.027 6 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 6 L C 2.450 179.327 176.870 0.011 0.000 1.074 6 L CA 0.807 55.663 54.840 0.026 0.000 0.745 6 L CB -0.707 41.354 42.059 0.003 0.000 0.898 6 L HN 0.277 nan 8.230 nan 0.000 0.433 7 I N -0.153 120.376 120.570 -0.067 0.000 2.127 7 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 7 I C 2.601 178.649 176.117 -0.114 0.000 1.075 7 I CA 1.918 63.126 61.300 -0.153 0.000 1.334 7 I CB -1.141 36.649 38.000 -0.350 0.000 1.040 7 I HN 0.121 nan 8.210 nan 0.000 0.405 8 F N 1.324 121.309 119.950 0.057 0.000 2.293 8 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 8 F C 2.692 178.560 175.800 0.112 0.000 1.086 8 F CA 1.140 59.183 58.000 0.073 0.000 1.375 8 F CB -1.484 37.540 39.000 0.040 0.000 1.045 8 F HN 0.043 nan 8.300 nan 0.000 0.516 9 T N 0.348 115.054 114.554 0.255 0.000 2.777 9 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 9 T C 2.054 176.881 174.700 0.211 0.000 1.040 9 T CA 1.064 63.296 62.100 0.219 0.000 1.141 9 T CB -0.508 68.446 68.868 0.143 0.000 0.868 9 T HN 0.095 nan 8.240 nan 0.000 0.444 10 L N 1.402 122.711 121.223 0.143 0.000 2.056 10 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 10 L C 2.631 179.577 176.870 0.127 0.000 1.078 10 L CA 1.748 56.651 54.840 0.105 0.000 0.749 10 L CB -1.053 41.045 42.059 0.066 0.000 0.901 10 L HN 0.217 nan 8.230 nan 0.000 0.433 11 A N -0.815 122.103 122.820 0.164 0.000 1.883 11 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 11 A C 2.331 180.056 177.584 0.235 0.000 1.186 11 A CA 1.919 54.068 52.037 0.186 0.000 0.624 11 A CB -1.572 17.579 19.000 0.251 0.000 0.822 11 A HN 0.787 nan 8.150 nan 0.000 0.444 12 W N 0.676 122.034 121.300 0.096 0.000 2.374 12 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 12 W C 2.045 178.593 176.519 0.049 0.000 1.218 12 W CA 1.645 59.031 57.345 0.068 0.000 1.245 12 W CB -0.086 29.413 29.460 0.064 0.000 1.126 12 W HN 0.506 nan 8.180 nan 0.000 0.545 13 N N 0.944 119.645 118.700 0.001 0.000 2.197 13 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 13 N C 1.766 177.203 175.510 -0.121 0.000 1.030 13 N CA 2.487 55.464 53.050 -0.120 0.000 0.851 13 N CB -0.487 38.001 38.487 0.003 0.000 1.003 13 N HN 0.139 nan 8.380 nan 0.000 0.430 14 V N -2.483 117.408 119.914 -0.039 0.000 3.354 14 V HA 0.253 4.373 4.120 -0.000 0.000 0.258 14 V C 1.137 177.212 176.094 -0.033 0.000 1.159 14 V CA 0.293 62.576 62.300 -0.029 0.000 1.125 14 V CB 0.165 31.996 31.823 0.014 0.000 0.774 14 V HN 0.054 nan 8.190 nan 0.000 0.464 15 K N 0.545 120.929 120.400 -0.027 0.000 6.796 15 K HA -0.292 4.028 4.320 -0.000 0.000 0.469 15 K C 0.500 177.114 176.600 0.023 0.000 0.368 15 K CA 2.484 58.766 56.287 -0.009 0.000 1.945 15 K CB -1.344 31.125 32.500 -0.052 0.000 0.693 15 K HN 1.007 nan 8.250 nan 0.000 0.773 16 Q N 0.454 120.262 119.800 0.014 0.000 2.315 16 Q HA 0.790 5.130 4.340 -0.000 0.000 0.273 16 Q C -1.183 174.831 176.000 0.023 0.000 1.053 16 Q CA -1.050 54.764 55.803 0.017 0.000 0.817 16 Q CB 2.526 31.270 28.738 0.010 0.000 1.326 16 Q HN 0.205 nan 8.270 nan 0.000 0.423 17 L N 1.372 122.605 121.223 0.017 0.000 2.549 17 L HA 0.927 5.267 4.340 -0.000 0.000 0.259 17 L C -2.081 174.778 176.870 -0.019 0.000 0.934 17 L CA -0.274 54.589 54.840 0.038 0.000 0.865 17 L CB 2.495 44.608 42.059 0.089 0.000 1.352 17 L HN 0.975 nan 8.230 nan 0.000 0.410 18 A N 3.950 126.771 122.820 0.001 0.000 2.408 18 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 18 A C -1.534 176.061 177.584 0.018 0.000 1.040 18 A CA -0.305 51.678 52.037 -0.089 0.000 0.707 18 A CB 0.891 19.855 19.000 -0.059 0.000 1.235 18 A HN 1.076 nan 8.150 nan 0.000 0.418 19 F N -0.003 119.950 119.950 0.006 0.000 2.645 19 F HA 0.887 5.414 4.527 0.000 0.000 0.310 19 F C -1.329 174.464 175.800 -0.010 0.000 1.102 19 F CA -1.435 56.567 58.000 0.003 0.000 0.952 19 F CB 1.768 40.833 39.000 0.109 0.000 1.326 19 F HN 0.360 nan 8.300 nan 0.000 0.456 20 D N 1.430 121.979 120.400 0.247 0.000 2.365 20 D HA 0.218 4.858 4.640 -0.000 0.000 0.235 20 D C -1.683 174.625 176.300 0.013 0.000 1.368 20 D CA -0.158 53.939 54.000 0.161 0.000 1.001 20 D CB 0.680 41.499 40.800 0.032 0.000 1.364 20 D HN 0.643 nan 8.370 nan 0.000 0.577 21 Y N 1.475 121.860 120.300 0.142 0.000 2.708 21 Y HA 0.199 4.749 4.550 0.000 0.000 0.287 21 Y C 0.796 176.799 175.900 0.172 0.000 1.145 21 Y CA -0.235 57.861 58.100 -0.006 0.000 1.249 21 Y CB 0.908 39.146 38.460 -0.370 0.000 1.152 21 Y HN 0.145 nan 8.280 nan 0.000 0.532 22 T N 5.294 119.997 114.554 0.249 0.000 2.761 22 T HA 0.064 4.414 4.350 -0.000 0.000 0.287 22 T C -2.411 172.390 174.700 0.169 0.000 0.931 22 T CA -1.112 61.102 62.100 0.191 0.000 1.164 22 T CB 0.290 69.231 68.868 0.120 0.000 0.876 22 T HN 0.095 nan 8.240 nan 0.000 0.534 23 P HA 0.095 nan 4.420 nan 0.000 0.267 23 P C -0.457 176.636 177.300 -0.345 0.000 1.209 23 P CA -0.323 62.623 63.100 -0.257 0.000 0.763 23 P CB 0.426 31.880 31.700 -0.410 0.000 0.816 24 N N 4.003 122.436 118.700 -0.444 0.000 2.609 24 N HA 0.167 4.907 4.740 -0.000 0.000 0.234 24 N C -1.196 174.130 175.510 -0.307 0.000 1.001 24 N CA -0.653 52.255 53.050 -0.237 0.000 0.926 24 N CB 0.030 38.414 38.487 -0.171 0.000 1.130 24 N HN 0.242 nan 8.380 nan 0.000 0.510 25 W N 2.360 123.645 121.300 -0.024 0.000 2.266 25 W HA 0.470 5.130 4.660 -0.000 0.000 0.317 25 W C 1.140 177.606 176.519 -0.087 0.000 1.310 25 W CA -0.683 56.626 57.345 -0.060 0.000 1.207 25 W CB 1.093 30.535 29.460 -0.030 0.000 1.199 25 W HN 0.469 nan 8.180 nan 0.000 0.544 26 G N 3.257 112.113 108.800 0.094 0.000 2.372 26 G HA2 0.629 4.589 3.960 -0.000 0.000 0.323 26 G HA3 0.629 4.589 3.960 -0.000 0.000 0.323 26 G C -0.726 174.200 174.900 0.043 0.000 1.152 26 G CA -1.054 44.066 45.100 0.033 0.000 0.906 26 G HN 0.443 nan 8.290 nan 0.000 0.460 27 R N 0.898 121.417 120.500 0.032 0.000 2.428 27 R HA 0.560 4.900 4.340 -0.000 0.000 0.294 27 R C 0.834 177.165 176.300 0.051 0.000 1.000 27 R CA -0.098 56.020 56.100 0.030 0.000 0.960 27 R CB 1.843 32.156 30.300 0.020 0.000 1.076 27 R HN 0.593 nan 8.270 nan 0.000 0.475 28 G N 1.530 110.382 108.800 0.086 0.000 3.392 28 G HA2 0.333 4.293 3.960 -0.000 0.000 0.188 28 G HA3 0.333 4.293 3.960 -0.000 0.000 0.188 28 G C -0.680 174.250 174.900 0.051 0.000 1.485 28 G CA -0.505 44.644 45.100 0.080 0.000 0.943 28 G HN 0.386 nan 8.290 nan 0.000 0.627 29 R N 1.146 121.659 120.500 0.021 0.000 2.502 29 R HA 0.380 4.720 4.340 -0.000 0.000 0.300 29 R C -2.414 173.747 176.300 -0.232 0.000 0.984 29 R CA -1.302 54.762 56.100 -0.060 0.000 0.882 29 R CB 2.306 32.577 30.300 -0.049 0.000 1.180 29 R HN 0.395 nan 8.270 nan 0.000 0.444 30 P HA 0.010 nan 4.420 nan 0.000 0.275 30 P C 0.504 177.802 177.300 -0.003 0.000 1.270 30 P CA -0.384 62.639 63.100 -0.129 0.000 0.791 30 P CB 0.703 32.318 31.700 -0.142 0.000 1.089 31 S N -1.212 114.501 115.700 0.023 0.000 2.474 31 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 31 S C 1.669 176.318 174.600 0.082 0.000 0.997 31 S CA 1.078 59.307 58.200 0.050 0.000 0.949 31 S CB -1.355 61.866 63.200 0.035 0.000 0.766 31 S HN 0.589 nan 8.310 nan 0.000 0.517 32 S N -0.195 115.581 115.700 0.127 0.000 2.607 32 S HA 0.265 4.735 4.470 -0.000 0.000 0.224 32 S C -0.016 174.721 174.600 0.228 0.000 0.969 32 S CA -0.449 57.845 58.200 0.157 0.000 0.927 32 S CB -0.615 62.690 63.200 0.175 0.000 0.772 32 S HN 0.358 nan 8.310 nan 0.000 0.533 33 F N 1.918 121.833 119.950 -0.060 0.000 2.421 33 F HA 0.529 5.056 4.527 -0.000 0.000 0.337 33 F C 0.248 175.989 175.800 -0.099 0.000 1.105 33 F CA -2.329 55.629 58.000 -0.070 0.000 1.049 33 F CB 0.987 39.979 39.000 -0.015 0.000 1.139 33 F HN 0.033 nan 8.300 nan 0.000 0.479 34 I N 4.406 124.913 120.570 -0.104 0.000 2.315 34 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 34 I C 0.649 176.855 176.117 0.148 0.000 1.006 34 I CA -0.225 61.018 61.300 -0.095 0.000 1.265 34 I CB 1.312 39.074 38.000 -0.397 0.000 1.387 34 I HN 0.598 nan 8.210 nan 0.000 0.475 35 D N 3.025 123.548 120.400 0.205 0.000 2.454 35 D HA 0.016 4.656 4.640 -0.000 0.000 0.214 35 D C 0.463 176.814 176.300 0.085 0.000 1.088 35 D CA 0.255 54.400 54.000 0.241 0.000 0.855 35 D CB 0.895 41.786 40.800 0.151 0.000 1.025 35 D HN 0.520 nan 8.370 nan 0.000 0.502 36 T N -2.900 111.613 114.554 -0.067 0.000 2.792 36 T HA 0.585 4.935 4.350 -0.000 0.000 0.303 36 T C -1.395 173.011 174.700 -0.490 0.000 1.310 36 T CA -0.838 60.931 62.100 -0.552 0.000 1.007 36 T CB 2.159 70.820 68.868 -0.345 0.000 1.335 36 T HN -0.008 nan 8.240 nan 0.000 0.504 37 V N 0.649 120.082 119.914 -0.801 0.000 2.808 37 V HA 0.763 4.883 4.120 -0.000 0.000 0.308 37 V C -1.274 174.283 176.094 -0.894 0.000 1.099 37 V CA -0.164 61.636 62.300 -0.834 0.000 0.920 37 V CB 2.274 33.468 31.823 -1.047 0.000 1.014 37 V HN 1.312 nan 8.190 nan 0.000 0.425 38 T N 6.816 120.878 114.554 -0.820 0.000 2.861 38 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 38 T C -1.215 173.061 174.700 -0.707 0.000 1.003 38 T CA -0.099 61.604 62.100 -0.662 0.000 0.977 38 T CB 1.226 69.890 68.868 -0.341 0.000 0.996 38 T HN 0.385 nan 8.240 nan 0.000 0.448 39 F N 3.050 122.845 119.950 -0.259 0.000 2.411 39 F HA 0.398 4.924 4.527 -0.000 0.000 0.352 39 F C -1.716 173.942 175.800 -0.237 0.000 1.123 39 F CA -2.552 55.283 58.000 -0.275 0.000 1.044 39 F CB 1.414 40.186 39.000 -0.379 0.000 1.135 39 F HN 0.354 nan 8.300 nan 0.000 0.461 40 P HA -0.103 nan 4.420 nan 0.000 0.215 40 P C -0.208 177.061 177.300 -0.052 0.000 1.157 40 P CA 1.668 64.746 63.100 -0.038 0.000 0.874 40 P CB 0.225 31.913 31.700 -0.020 0.000 0.790 41 T N -0.417 114.075 114.554 -0.103 0.000 3.078 41 T HA 0.392 4.742 4.350 -0.000 0.000 0.328 41 T C -0.356 174.208 174.700 -0.226 0.000 0.987 41 T CA -0.660 61.383 62.100 -0.094 0.000 1.049 41 T CB 1.000 69.850 68.868 -0.030 0.000 1.011 41 T HN -0.181 nan 8.240 nan 0.000 0.463 42 V N 1.728 121.526 119.914 -0.193 0.000 2.973 42 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 42 V C 0.304 176.440 176.094 0.070 0.000 1.066 42 V CA -1.222 60.946 62.300 -0.219 0.000 1.021 42 V CB 0.744 32.556 31.823 -0.019 0.000 1.076 42 V HN 0.714 nan 8.190 nan 0.000 0.462 43 L N 2.219 123.555 121.223 0.188 0.000 2.452 43 L HA 0.390 4.730 4.340 -0.000 0.000 0.267 43 L C 1.288 178.332 176.870 0.290 0.000 1.188 43 L CA 0.498 55.467 54.840 0.215 0.000 0.821 43 L CB 1.275 43.420 42.059 0.143 0.000 1.102 43 L HN 1.060 nan 8.230 nan 0.000 0.470 44 T N -4.785 109.914 114.554 0.241 0.000 3.209 44 T HA 0.016 4.366 4.350 -0.000 0.000 0.295 44 T C 0.800 175.567 174.700 0.112 0.000 0.977 44 T CA -0.137 62.071 62.100 0.181 0.000 0.922 44 T CB -0.081 68.855 68.868 0.114 0.000 1.152 44 T HN 0.698 nan 8.240 nan 0.000 0.527 45 D N 1.547 122.028 120.400 0.136 0.000 2.312 45 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 45 D C 0.551 176.796 176.300 -0.092 0.000 0.964 45 D CA 0.420 54.443 54.000 0.039 0.000 0.877 45 D CB 0.317 41.160 40.800 0.072 0.000 0.924 45 D HN 0.453 nan 8.370 nan 0.000 0.515 46 K N -0.911 119.317 120.400 -0.286 0.000 2.495 46 K HA 0.602 4.922 4.320 -0.000 0.000 0.268 46 K C -1.189 175.073 176.600 -0.562 0.000 1.008 46 K CA -0.920 55.050 56.287 -0.528 0.000 0.882 46 K CB 2.145 34.136 32.500 -0.847 0.000 1.443 46 K HN -0.125 nan 8.250 nan 0.000 0.447 47 A N 1.847 124.433 122.820 -0.390 0.000 3.056 47 A HA 0.241 4.561 4.320 -0.000 0.000 0.274 47 A C -0.868 176.586 177.584 -0.218 0.000 1.661 47 A CA -0.123 51.788 52.037 -0.210 0.000 1.363 47 A CB -1.045 17.891 19.000 -0.106 0.000 1.139 47 A HN 0.481 nan 8.150 nan 0.000 0.598 48 Y N 0.962 121.235 120.300 -0.045 0.000 2.578 48 Y HA 0.306 4.856 4.550 -0.000 0.000 0.339 48 Y C 1.540 177.310 175.900 -0.217 0.000 1.231 48 Y CA 0.887 58.902 58.100 -0.141 0.000 1.461 48 Y CB 0.577 38.921 38.460 -0.193 0.000 1.323 48 Y HN 0.595 nan 8.280 nan 0.000 0.590 49 T N -1.050 113.441 114.554 -0.105 0.000 2.907 49 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 49 T C -1.496 173.042 174.700 -0.269 0.000 1.066 49 T CA -1.045 60.993 62.100 -0.103 0.000 1.012 49 T CB 1.428 70.325 68.868 0.047 0.000 1.184 49 T HN 0.352 nan 8.240 nan 0.000 0.522 50 Y N -0.643 119.811 120.300 0.258 0.000 2.462 50 Y HA 0.699 5.249 4.550 -0.000 0.000 0.346 50 Y C 0.334 176.428 175.900 0.325 0.000 0.976 50 Y CA -1.161 57.097 58.100 0.264 0.000 1.044 50 Y CB 2.158 40.754 38.460 0.227 0.000 1.230 50 Y HN 0.726 nan 8.280 nan 0.000 0.455 51 R N 1.574 122.333 120.500 0.432 0.000 2.589 51 R HA 0.852 5.192 4.340 -0.000 0.000 0.293 51 R C -1.970 174.502 176.300 0.287 0.000 0.963 51 R CA -0.668 55.657 56.100 0.374 0.000 0.905 51 R CB 1.372 31.831 30.300 0.265 0.000 1.144 51 R HN 0.591 nan 8.270 nan 0.000 0.459 52 V N 4.519 124.537 119.914 0.173 0.000 2.604 52 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 52 V C -0.739 175.422 176.094 0.112 0.000 1.043 52 V CA -0.749 61.577 62.300 0.043 0.000 0.888 52 V CB 2.002 33.669 31.823 -0.261 0.000 0.995 52 V HN 0.522 nan 8.190 nan 0.000 0.429 53 V N 5.012 124.989 119.914 0.106 0.000 2.487 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 53 V C -0.508 175.593 176.094 0.012 0.000 1.028 53 V CA -0.590 61.768 62.300 0.096 0.000 0.860 53 V CB 2.036 33.970 31.823 0.184 0.000 0.991 53 V HN 0.595 nan 8.190 nan 0.000 0.427 54 V N 3.065 122.971 119.914 -0.014 0.000 2.444 54 V HA 0.395 4.515 4.120 -0.000 0.000 0.294 54 V C 0.565 176.640 176.094 -0.032 0.000 1.022 54 V CA -0.465 61.798 62.300 -0.061 0.000 0.850 54 V CB 1.478 33.241 31.823 -0.101 0.000 0.992 54 V HN 1.045 nan 8.190 nan 0.000 0.426 55 S N 4.110 119.791 115.700 -0.032 0.000 3.559 55 S HA -0.213 4.257 4.470 -0.000 0.000 0.369 55 S C 1.485 176.083 174.600 -0.004 0.000 0.987 55 S CA 1.450 59.637 58.200 -0.021 0.000 1.187 55 S CB -1.263 61.917 63.200 -0.033 0.000 0.914 55 S HN 2.160 nan 8.310 nan 0.000 0.480 56 G N 0.171 108.978 108.800 0.012 0.000 2.205 56 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 56 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 56 G C -0.086 174.827 174.900 0.021 0.000 0.980 56 G CA 0.767 45.878 45.100 0.019 0.000 0.632 56 G HN 0.808 nan 8.290 nan 0.000 0.533 57 K N 1.137 121.548 120.400 0.019 0.000 2.234 57 K HA 0.424 4.744 4.320 -0.000 0.000 0.277 57 K C -0.728 175.897 176.600 0.042 0.000 1.038 57 K CA -0.566 55.736 56.287 0.025 0.000 0.888 57 K CB 0.522 33.035 32.500 0.021 0.000 1.091 57 K HN 0.091 nan 8.250 nan 0.000 0.467 58 D N 4.880 125.307 120.400 0.045 0.000 2.358 58 D HA 0.008 4.648 4.640 -0.000 0.000 0.258 58 D C 0.718 177.070 176.300 0.088 0.000 1.223 58 D CA 0.028 54.066 54.000 0.064 0.000 0.886 58 D CB 0.665 41.488 40.800 0.039 0.000 1.120 58 D HN 0.546 nan 8.370 nan 0.000 0.482 59 L N 3.313 124.615 121.223 0.130 0.000 2.558 59 L HA 0.294 4.634 4.340 -0.000 0.000 0.225 59 L C 1.521 178.520 176.870 0.214 0.000 1.128 59 L CA 0.256 55.201 54.840 0.175 0.000 0.868 59 L CB -0.990 41.206 42.059 0.229 0.000 1.006 59 L HN 0.738 nan 8.230 nan 0.000 0.454 60 G N 0.111 109.033 108.800 0.202 0.000 2.627 60 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 60 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 60 G C -0.708 174.365 174.900 0.288 0.000 1.331 60 G CA -0.527 44.682 45.100 0.181 0.000 0.891 60 G HN -0.107 nan 8.290 nan 0.000 0.539 61 V N 1.366 121.386 119.914 0.177 0.000 2.815 61 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 61 V C 0.209 176.286 176.094 -0.029 0.000 1.064 61 V CA -0.887 61.529 62.300 0.194 0.000 0.952 61 V CB 1.821 33.729 31.823 0.142 0.000 1.020 61 V HN 0.956 nan 8.190 nan 0.000 0.439 62 R N 1.924 122.363 120.500 -0.102 0.000 2.799 62 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 62 R C -2.903 173.386 176.300 -0.018 0.000 1.010 62 R CA -1.977 53.986 56.100 -0.228 0.000 0.916 62 R CB 1.675 31.570 30.300 -0.676 0.000 1.228 62 R HN 0.494 nan 8.270 nan 0.000 0.469 63 P HA 0.108 nan 4.420 nan 0.000 0.269 63 P C -0.489 176.907 177.300 0.159 0.000 1.209 63 P CA -0.062 63.088 63.100 0.083 0.000 0.776 63 P CB 0.549 32.292 31.700 0.072 0.000 0.876 64 S N 1.743 117.563 115.700 0.201 0.000 2.580 64 S HA 0.244 4.714 4.470 -0.000 0.000 0.274 64 S C 0.162 174.975 174.600 0.355 0.000 1.329 64 S CA -0.262 58.108 58.200 0.283 0.000 1.036 64 S CB -0.028 63.347 63.200 0.291 0.000 0.919 64 S HN 0.273 nan 8.310 nan 0.000 0.515 65 Y N 1.197 121.581 120.300 0.141 0.000 2.281 65 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 65 Y C 0.949 176.904 175.900 0.091 0.000 1.304 65 Y CA -1.726 56.422 58.100 0.080 0.000 1.465 65 Y CB -0.016 38.470 38.460 0.043 0.000 1.350 65 Y HN 0.744 nan 8.280 nan 0.000 0.575 66 A N 0.982 123.918 122.820 0.194 0.000 2.366 66 A HA 0.431 4.751 4.320 -0.000 0.000 0.249 66 A C -0.590 177.073 177.584 0.133 0.000 1.084 66 A CA -0.568 51.545 52.037 0.128 0.000 0.794 66 A CB -0.090 18.944 19.000 0.058 0.000 1.034 66 A HN 0.468 nan 8.150 nan 0.000 0.491 67 V N 3.105 123.089 119.914 0.116 0.000 2.455 67 V HA 0.101 4.221 4.120 -0.000 0.000 0.273 67 V C 0.600 176.733 176.094 0.065 0.000 1.045 67 V CA -0.125 62.237 62.300 0.104 0.000 0.976 67 V CB 0.270 32.158 31.823 0.107 0.000 0.993 67 V HN 0.973 nan 8.190 nan 0.000 0.475 68 E N 2.814 123.044 120.200 0.050 0.000 2.369 68 E HA 0.121 4.471 4.350 -0.000 0.000 0.255 68 E C 1.279 177.892 176.600 0.022 0.000 1.172 68 E CA 0.372 56.789 56.400 0.028 0.000 0.932 68 E CB 0.579 30.289 29.700 0.017 0.000 1.040 68 E HN 0.775 nan 8.360 nan 0.000 0.454 69 S N 0.948 116.656 115.700 0.013 0.000 2.387 69 S HA -0.214 4.256 4.470 -0.000 0.000 0.230 69 S C 1.215 175.820 174.600 0.008 0.000 1.035 69 S CA 1.768 59.974 58.200 0.010 0.000 1.014 69 S CB -0.388 62.815 63.200 0.004 0.000 0.836 69 S HN 0.655 nan 8.310 nan 0.000 0.466 70 D N 0.713 121.115 120.400 0.005 0.000 2.352 70 D HA 0.233 4.873 4.640 -0.000 0.000 0.232 70 D C 1.412 177.713 176.300 0.002 0.000 1.055 70 D CA 0.624 54.625 54.000 0.001 0.000 0.891 70 D CB -0.873 39.924 40.800 -0.004 0.000 0.897 70 D HN 0.655 nan 8.370 nan 0.000 0.529 71 G N -0.018 108.789 108.800 0.011 0.000 2.179 71 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 71 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 71 G C 0.404 175.310 174.900 0.010 0.000 0.977 71 G CA 0.554 45.663 45.100 0.015 0.000 0.641 71 G HN 0.865 nan 8.290 nan 0.000 0.533 72 S N -1.063 114.641 115.700 0.005 0.000 2.652 72 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 72 S C -0.267 174.350 174.600 0.028 0.000 1.243 72 S CA 0.234 58.433 58.200 -0.002 0.000 0.999 72 S CB 2.260 65.445 63.200 -0.025 0.000 0.973 72 S HN 0.804 nan 8.310 nan 0.000 0.544 73 Q N 0.258 120.075 119.800 0.030 0.000 2.289 73 Q HA 0.453 4.793 4.340 -0.000 0.000 0.270 73 Q C -1.570 174.393 176.000 -0.063 0.000 1.038 73 Q CA -0.596 55.247 55.803 0.068 0.000 0.812 73 Q CB 1.765 30.622 28.738 0.197 0.000 1.300 73 Q HN 0.816 nan 8.270 nan 0.000 0.427 74 K N 3.450 123.809 120.400 -0.068 0.000 2.207 74 K HA 0.561 4.881 4.320 -0.000 0.000 0.255 74 K C -1.313 175.055 176.600 -0.387 0.000 0.941 74 K CA -0.663 55.482 56.287 -0.237 0.000 0.825 74 K CB 0.985 33.424 32.500 -0.102 0.000 1.119 74 K HN 0.505 nan 8.250 nan 0.000 0.430 75 I N 3.315 123.518 120.570 -0.611 0.000 2.382 75 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 75 I C -0.572 175.066 176.117 -0.798 0.000 1.002 75 I CA -0.603 60.285 61.300 -0.687 0.000 1.135 75 I CB 1.383 38.934 38.000 -0.748 0.000 1.288 75 I HN 0.503 nan 8.210 nan 0.000 0.448 76 N N 5.660 123.981 118.700 -0.632 0.000 2.462 76 N HA 0.208 4.948 4.740 -0.000 0.000 0.242 76 N C 0.490 175.923 175.510 -0.127 0.000 1.010 76 N CA -0.163 52.649 53.050 -0.396 0.000 0.939 76 N CB 0.380 38.736 38.487 -0.218 0.000 1.127 76 N HN 0.304 nan 8.380 nan 0.000 0.509 77 F N 2.281 122.235 119.950 0.006 0.000 2.333 77 F HA -0.062 4.465 4.527 0.000 0.000 0.300 77 F C 1.723 177.617 175.800 0.156 0.000 1.083 77 F CA 0.266 58.305 58.000 0.066 0.000 1.395 77 F CB -0.352 38.644 39.000 -0.006 0.000 1.056 77 F HN 0.435 nan 8.300 nan 0.000 0.529 78 L N -0.006 121.371 121.223 0.257 0.000 2.127 78 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 78 L C 2.256 179.212 176.870 0.144 0.000 1.089 78 L CA 1.504 56.446 54.840 0.171 0.000 0.757 78 L CB -0.944 41.175 42.059 0.101 0.000 0.899 78 L HN 0.126 nan 8.230 nan 0.000 0.434 79 E N -1.625 118.676 120.200 0.169 0.000 2.274 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 79 E C 1.835 178.444 176.600 0.014 0.000 0.996 79 E CA 1.076 57.515 56.400 0.066 0.000 0.840 79 E CB -0.061 29.639 29.700 0.001 0.000 0.772 79 E HN 0.550 nan 8.360 nan 0.000 0.491 80 Y N -0.182 120.177 120.300 0.099 0.000 2.524 80 Y HA 0.120 4.670 4.550 -0.000 0.000 0.270 80 Y C 1.527 177.489 175.900 0.103 0.000 1.094 80 Y CA 0.197 58.365 58.100 0.113 0.000 1.276 80 Y CB 0.234 38.792 38.460 0.164 0.000 1.130 80 Y HN -0.081 nan 8.280 nan 0.000 0.536 81 N N 0.119 118.986 118.700 0.278 0.000 2.546 81 N HA 0.081 4.821 4.740 -0.000 0.000 0.286 81 N C -0.269 175.356 175.510 0.193 0.000 1.259 81 N CA 0.239 53.417 53.050 0.214 0.000 0.939 81 N CB -0.296 38.317 38.487 0.209 0.000 1.243 81 N HN 0.000 nan 8.380 nan 0.000 0.511 82 S N -0.709 115.062 115.700 0.119 0.000 3.587 82 S HA -0.163 4.307 4.470 -0.000 0.000 0.337 82 S C 1.060 175.571 174.600 -0.148 0.000 1.119 82 S CA 0.973 59.206 58.200 0.054 0.000 0.976 82 S CB -1.828 61.466 63.200 0.157 0.000 0.922 82 S HN 0.882 nan 8.310 nan 0.000 0.503 83 G N -1.567 107.146 108.800 -0.145 0.000 2.176 83 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 83 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 83 G C -0.244 174.409 174.900 -0.411 0.000 0.979 83 G CA 0.352 45.265 45.100 -0.311 0.000 0.641 83 G HN 0.705 nan 8.290 nan 0.000 0.530 84 Y N 0.339 120.721 120.300 0.137 0.000 2.487 84 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 84 Y C 1.182 177.212 175.900 0.218 0.000 1.076 84 Y CA -0.365 57.843 58.100 0.181 0.000 1.115 84 Y CB 1.255 39.832 38.460 0.196 0.000 1.235 84 Y HN 0.266 nan 8.280 nan 0.000 0.468 85 G N 0.816 109.916 108.800 0.501 0.000 2.588 85 G HA2 0.477 4.437 3.960 -0.000 0.000 0.278 85 G HA3 0.477 4.437 3.960 -0.000 0.000 0.278 85 G C -1.171 173.806 174.900 0.128 0.000 1.307 85 G CA -0.448 44.889 45.100 0.395 0.000 1.016 85 G HN 0.415 nan 8.290 nan 0.000 0.503 86 I N 0.554 121.008 120.570 -0.194 0.000 2.406 86 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 86 I C 0.762 176.338 176.117 -0.902 0.000 0.999 86 I CA -0.585 60.402 61.300 -0.523 0.000 1.124 86 I CB 1.568 39.324 38.000 -0.407 0.000 1.289 86 I HN 0.569 nan 8.210 nan 0.000 0.441 87 A N 4.017 126.108 122.820 -1.215 0.000 2.546 87 A HA 0.103 4.423 4.320 -0.000 0.000 0.243 87 A C 1.052 178.370 177.584 -0.445 0.000 1.063 87 A CA 0.004 51.485 52.037 -0.927 0.000 0.757 87 A CB -0.131 18.541 19.000 -0.546 0.000 0.991 87 A HN 0.866 nan 8.150 nan 0.000 0.503 88 D N 2.106 122.331 120.400 -0.291 0.000 2.403 88 D HA -0.140 4.500 4.640 -0.000 0.000 0.227 88 D C 1.232 177.594 176.300 0.103 0.000 0.995 88 D CA 1.423 55.321 54.000 -0.170 0.000 0.928 88 D CB -0.772 39.967 40.800 -0.102 0.000 0.887 88 D HN 0.528 nan 8.370 nan 0.000 0.529 89 T N -3.781 110.769 114.554 -0.006 0.000 3.067 89 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 89 T C 0.703 175.404 174.700 0.002 0.000 1.105 89 T CA -0.289 61.822 62.100 0.019 0.000 1.104 89 T CB -0.519 68.343 68.868 -0.011 0.000 0.925 89 T HN 0.023 nan 8.240 nan 0.000 0.498 90 N N 2.329 121.002 118.700 -0.045 0.000 2.467 90 N HA 0.380 5.120 4.740 -0.000 0.000 0.262 90 N C -0.031 175.489 175.510 0.016 0.000 1.234 90 N CA -0.084 52.933 53.050 -0.055 0.000 0.952 90 N CB 0.729 39.136 38.487 -0.134 0.000 1.158 90 N HN 0.386 nan 8.380 nan 0.000 0.463 91 T N -1.154 113.395 114.554 -0.009 0.000 2.875 91 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 91 T C -0.353 174.338 174.700 -0.014 0.000 0.995 91 T CA -0.623 61.482 62.100 0.009 0.000 1.060 91 T CB 0.267 69.125 68.868 -0.016 0.000 0.967 91 T HN 0.179 nan 8.240 nan 0.000 0.476 92 I N 2.007 122.582 120.570 0.008 0.000 2.498 92 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 92 I C -0.220 175.934 176.117 0.061 0.000 1.032 92 I CA -0.613 60.660 61.300 -0.045 0.000 1.073 92 I CB 2.274 40.167 38.000 -0.179 0.000 1.251 92 I HN 0.680 nan 8.210 nan 0.000 0.426 93 Q N 4.300 124.123 119.800 0.038 0.000 2.340 93 Q HA 0.793 5.133 4.340 -0.000 0.000 0.268 93 Q C -1.378 174.610 176.000 -0.019 0.000 1.031 93 Q CA -0.832 54.974 55.803 0.004 0.000 0.804 93 Q CB 3.245 31.999 28.738 0.026 0.000 1.286 93 Q HN 0.436 nan 8.270 nan 0.000 0.448 94 V N 2.960 122.822 119.914 -0.087 0.000 2.487 94 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 94 V C -1.280 174.727 176.094 -0.145 0.000 1.028 94 V CA -0.764 61.552 62.300 0.027 0.000 0.860 94 V CB 0.836 32.763 31.823 0.173 0.000 0.991 94 V HN 0.650 nan 8.190 nan 0.000 0.427 95 Y N 2.623 123.050 120.300 0.211 0.000 2.393 95 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 95 Y C 0.132 176.179 175.900 0.245 0.000 0.988 95 Y CA -0.754 57.451 58.100 0.175 0.000 1.078 95 Y CB 2.108 40.622 38.460 0.089 0.000 1.203 95 Y HN 0.450 nan 8.280 nan 0.000 0.453 96 V N 5.246 125.338 119.914 0.296 0.000 2.644 96 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 96 V C -0.524 175.638 176.094 0.112 0.000 1.053 96 V CA -0.633 61.721 62.300 0.089 0.000 0.987 96 V CB 0.941 32.702 31.823 -0.104 0.000 1.006 96 V HN 0.660 nan 8.190 nan 0.000 0.472 97 I N 4.862 125.460 120.570 0.047 0.000 2.406 97 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 97 I C -0.793 175.455 176.117 0.218 0.000 0.999 97 I CA -0.625 60.740 61.300 0.109 0.000 1.124 97 I CB 1.804 39.842 38.000 0.064 0.000 1.289 97 I HN 0.563 nan 8.210 nan 0.000 0.441 98 D N 9.211 129.763 120.400 0.254 0.000 2.336 98 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 98 D C -1.387 174.985 176.300 0.120 0.000 1.213 98 D CA -2.286 51.890 54.000 0.294 0.000 0.870 98 D CB 1.322 42.326 40.800 0.341 0.000 1.076 98 D HN 0.233 nan 8.370 nan 0.000 0.483 99 P HA -0.135 nan 4.420 nan 0.000 0.219 99 P C 0.367 177.664 177.300 -0.005 0.000 1.146 99 P CA 0.784 63.876 63.100 -0.013 0.000 0.808 99 P CB 0.526 32.177 31.700 -0.082 0.000 0.779 100 D N -0.451 119.954 120.400 0.007 0.000 2.183 100 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 100 D C 1.932 178.245 176.300 0.022 0.000 0.969 100 D CA 2.001 56.008 54.000 0.011 0.000 0.842 100 D CB -0.432 40.378 40.800 0.018 0.000 0.957 100 D HN 0.353 nan 8.370 nan 0.000 0.484 101 T N -5.085 109.492 114.554 0.039 0.000 2.964 101 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 101 T C 1.675 176.378 174.700 0.005 0.000 0.982 101 T CA 0.626 62.743 62.100 0.027 0.000 0.959 101 T CB 1.061 69.957 68.868 0.047 0.000 1.141 101 T HN 0.144 nan 8.240 nan 0.000 0.494 102 G N 1.981 110.787 108.800 0.010 0.000 2.157 102 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 102 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 102 G C -0.167 174.693 174.900 -0.067 0.000 0.979 102 G CA -0.191 44.899 45.100 -0.017 0.000 0.650 102 G HN 0.620 nan 8.290 nan 0.000 0.529 103 N N 0.897 119.547 118.700 -0.084 0.000 2.454 103 N HA 0.337 5.077 4.740 -0.000 0.000 0.254 103 N C -0.076 175.183 175.510 -0.417 0.000 1.228 103 N CA 0.276 53.154 53.050 -0.287 0.000 0.900 103 N CB 0.384 38.680 38.487 -0.320 0.000 1.089 103 N HN 0.381 nan 8.380 nan 0.000 0.449 104 N N 0.911 119.274 118.700 -0.562 0.000 2.392 104 N HA 0.425 5.165 4.740 -0.000 0.000 0.283 104 N C -1.293 173.907 175.510 -0.518 0.000 1.003 104 N CA -0.323 52.499 53.050 -0.380 0.000 0.892 104 N CB 0.731 39.031 38.487 -0.312 0.000 1.193 104 N HN 0.291 nan 8.380 nan 0.000 0.487 105 F N 1.488 121.527 119.950 0.147 0.000 2.493 105 F HA 0.438 4.965 4.527 0.000 0.000 0.329 105 F C 0.286 176.156 175.800 0.116 0.000 1.126 105 F CA -1.072 56.986 58.000 0.097 0.000 0.937 105 F CB 0.985 39.932 39.000 -0.087 0.000 1.146 105 F HN 0.269 nan 8.300 nan 0.000 0.442 106 I N 4.536 125.242 120.570 0.227 0.000 2.683 106 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 106 I C 0.667 176.705 176.117 -0.132 0.000 1.175 106 I CA 0.425 61.619 61.300 -0.177 0.000 1.429 106 I CB 0.599 38.501 38.000 -0.164 0.000 1.371 106 I HN 0.544 nan 8.210 nan 0.000 0.569 107 V N 4.290 124.113 119.914 -0.150 0.000 3.485 107 V HA 0.756 4.876 4.120 -0.000 0.000 0.280 107 V C 0.367 176.497 176.094 0.059 0.000 1.495 107 V CA 0.453 62.651 62.300 -0.170 0.000 1.018 107 V CB -0.606 31.000 31.823 -0.362 0.000 0.818 107 V HN 0.948 nan 8.190 nan 0.000 0.436 108 A N 0.312 123.206 122.820 0.123 0.000 2.540 108 A HA 0.787 5.107 4.320 -0.000 0.000 0.297 108 A C -1.195 176.575 177.584 0.310 0.000 1.056 108 A CA -0.338 51.862 52.037 0.270 0.000 0.700 108 A CB 1.936 21.065 19.000 0.214 0.000 1.280 108 A HN 0.364 nan 8.150 nan 0.000 0.398 109 Q N 2.121 122.199 119.800 0.464 0.000 2.263 109 Q HA 0.390 4.730 4.340 -0.000 0.000 0.266 109 Q C -1.844 174.337 176.000 0.302 0.000 1.002 109 Q CA -0.450 55.546 55.803 0.322 0.000 0.790 109 Q CB 1.655 30.463 28.738 0.116 0.000 1.272 109 Q HN 0.865 nan 8.270 nan 0.000 0.435 110 W N 6.367 127.592 121.300 -0.124 0.000 2.429 110 W HA 0.502 5.162 4.660 -0.000 0.000 0.314 110 W C -1.497 174.838 176.519 -0.307 0.000 1.062 110 W CA -0.266 56.766 57.345 -0.522 0.000 1.211 110 W CB 1.374 30.160 29.460 -1.123 0.000 1.305 110 W HN 0.759 nan 8.180 nan 0.000 0.476 111 N N 0.000 118.167 118.700 -0.888 0.000 1.763 111 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 111 N CA 0.000 52.712 53.050 -0.564 0.000 0.885 111 N CB 0.000 38.300 38.487 -0.312 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667