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 3hk4_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIAEIAKDFT ELLKQGDNAG AAEKYNADDI ASYEAXEGPX AVSHGKEALR DATA SEQUENCE QKSQWWQENH EVHGGSVEGP YVNGDQFALR FKFDVTPKAT GERVTXDEVG DATA SEQUENCE LYTVKNGKIT EERFYY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.040 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 3 I N 1.074 121.623 120.570 -0.035 0.000 2.264 3 I HA -0.112 4.057 4.170 -0.002 0.000 0.248 3 I C 3.046 179.088 176.117 -0.125 0.000 1.111 3 I CA 2.190 63.458 61.300 -0.053 0.000 1.382 3 I CB -2.000 36.002 38.000 0.003 0.000 1.060 3 I HN 0.929 nan 8.210 nan 0.000 0.418 4 A N 0.675 123.436 122.820 -0.098 0.000 1.877 4 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 4 A C 2.291 179.779 177.584 -0.161 0.000 1.186 4 A CA 1.637 53.598 52.037 -0.126 0.000 0.620 4 A CB -0.607 18.346 19.000 -0.079 0.000 0.822 4 A HN 0.472 nan 8.150 nan 0.000 0.443 5 E N -0.405 119.724 120.200 -0.117 0.000 2.047 5 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 5 E C 1.932 178.438 176.600 -0.156 0.000 0.987 5 E CA 1.193 57.531 56.400 -0.103 0.000 0.799 5 E CB -0.289 29.383 29.700 -0.046 0.000 0.752 5 E HN 0.690 nan 8.360 nan 0.000 0.449 6 I N 1.217 121.664 120.570 -0.205 0.000 2.179 6 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 6 I C 2.587 178.336 176.117 -0.613 0.000 1.088 6 I CA 1.076 62.141 61.300 -0.392 0.000 1.357 6 I CB -0.350 37.439 38.000 -0.352 0.000 1.051 6 I HN 0.089 nan 8.210 nan 0.000 0.409 7 A N 0.630 123.027 122.820 -0.705 0.000 1.908 7 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 7 A C 2.387 179.599 177.584 -0.619 0.000 1.181 7 A CA 2.133 53.473 52.037 -1.162 0.000 0.627 7 A CB -0.589 17.767 19.000 -1.073 0.000 0.818 7 A HN 0.393 nan 8.150 nan 0.000 0.445 8 K N -0.598 119.581 120.400 -0.368 0.000 2.026 8 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 8 K C 1.807 178.319 176.600 -0.146 0.000 1.048 8 K CA 1.882 58.038 56.287 -0.218 0.000 0.929 8 K CB -0.261 32.148 32.500 -0.150 0.000 0.713 8 K HN 0.408 nan 8.250 nan 0.000 0.439 9 D N -0.259 120.071 120.400 -0.115 0.000 2.084 9 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 9 D C 1.771 178.107 176.300 0.059 0.000 0.985 9 D CA 1.044 55.050 54.000 0.011 0.000 0.826 9 D CB -0.197 40.688 40.800 0.142 0.000 0.978 9 D HN 0.251 nan 8.370 nan 0.000 0.456 10 F N 0.854 120.677 119.950 -0.212 0.000 2.065 10 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 10 F C 2.341 178.078 175.800 -0.104 0.000 1.112 10 F CA 2.116 60.027 58.000 -0.148 0.000 1.212 10 F CB -0.730 38.032 39.000 -0.395 0.000 0.975 10 F HN -0.060 nan 8.300 nan 0.000 0.476 11 T N 0.005 114.556 114.554 -0.005 0.000 2.746 11 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 11 T C 1.741 176.386 174.700 -0.091 0.000 1.039 11 T CA 1.771 63.836 62.100 -0.060 0.000 1.142 11 T CB -0.381 68.443 68.868 -0.073 0.000 0.866 11 T HN 0.407 nan 8.240 nan 0.000 0.444 12 E N 0.687 120.842 120.200 -0.074 0.000 2.077 12 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 12 E C 2.241 178.806 176.600 -0.058 0.000 0.989 12 E CA 0.855 57.222 56.400 -0.055 0.000 0.800 12 E CB -0.326 29.351 29.700 -0.038 0.000 0.746 12 E HN 0.416 nan 8.360 nan 0.000 0.452 13 L N 0.712 121.892 121.223 -0.071 0.000 2.042 13 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 13 L C 2.436 179.233 176.870 -0.122 0.000 1.076 13 L CA 0.984 55.773 54.840 -0.086 0.000 0.749 13 L CB -0.357 41.652 42.059 -0.084 0.000 0.893 13 L HN 0.197 nan 8.230 nan 0.000 0.432 14 L N -0.649 120.466 121.223 -0.180 0.000 2.109 14 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 14 L C 2.529 179.376 176.870 -0.038 0.000 1.086 14 L CA 1.255 56.020 54.840 -0.126 0.000 0.760 14 L CB -0.471 41.522 42.059 -0.111 0.000 0.910 14 L HN 0.223 nan 8.230 nan 0.000 0.437 15 K N 0.057 120.437 120.400 -0.033 0.000 2.209 15 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 15 K C 1.899 178.493 176.600 -0.010 0.000 1.048 15 K CA 1.024 57.307 56.287 -0.007 0.000 0.940 15 K CB -0.074 32.417 32.500 -0.015 0.000 0.729 15 K HN 0.387 nan 8.250 nan 0.000 0.451 16 Q N -0.321 119.464 119.800 -0.025 0.000 2.515 16 Q HA 0.007 4.346 4.340 -0.002 0.000 0.212 16 Q C 0.714 176.703 176.000 -0.019 0.000 0.970 16 Q CA 0.522 56.313 55.803 -0.020 0.000 0.941 16 Q CB 0.382 29.105 28.738 -0.025 0.000 0.998 16 Q HN 0.524 nan 8.270 nan 0.000 0.518 17 G N 1.864 110.650 108.800 -0.024 0.000 2.147 17 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 17 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 17 G C -0.161 174.713 174.900 -0.044 0.000 1.005 17 G CA 0.365 45.448 45.100 -0.029 0.000 0.713 17 G HN 0.367 nan 8.290 nan 0.000 0.515 18 D N 0.233 120.599 120.400 -0.057 0.000 2.973 18 D HA 0.265 4.904 4.640 -0.002 0.000 0.263 18 D C 1.565 177.815 176.300 -0.084 0.000 1.266 18 D CA -0.372 53.593 54.000 -0.058 0.000 0.975 18 D CB -0.893 39.878 40.800 -0.048 0.000 1.032 18 D HN 0.498 nan 8.370 nan 0.000 0.510 19 N N 0.413 119.058 118.700 -0.092 0.000 2.061 19 N HA -0.228 4.511 4.740 -0.002 0.000 0.193 19 N C 1.640 177.110 175.510 -0.065 0.000 1.030 19 N CA 1.266 54.249 53.050 -0.111 0.000 0.856 19 N CB 0.173 38.583 38.487 -0.128 0.000 1.023 19 N HN 0.307 nan 8.380 nan 0.000 0.424 20 A N 0.958 123.755 122.820 -0.038 0.000 1.933 20 A HA -0.023 4.297 4.320 -0.002 0.000 0.218 20 A C 2.348 179.930 177.584 -0.003 0.000 1.175 20 A CA 1.769 53.801 52.037 -0.008 0.000 0.628 20 A CB -1.035 17.964 19.000 -0.002 0.000 0.814 20 A HN 0.416 nan 8.150 nan 0.000 0.444 21 G N -0.565 108.223 108.800 -0.020 0.000 2.402 21 G HA2 0.057 4.016 3.960 -0.002 0.000 0.216 21 G HA3 0.057 4.016 3.960 -0.002 0.000 0.216 21 G C 1.744 176.639 174.900 -0.007 0.000 1.162 21 G CA 1.288 46.376 45.100 -0.020 0.000 0.777 21 G HN 0.748 nan 8.290 nan 0.000 0.539 22 A N 1.257 124.066 122.820 -0.019 0.000 1.902 22 A HA 0.250 4.569 4.320 -0.002 0.000 0.217 22 A C 2.820 180.537 177.584 0.223 0.000 1.181 22 A CA 2.302 54.363 52.037 0.040 0.000 0.623 22 A CB -0.833 17.976 19.000 -0.319 0.000 0.818 22 A HN 0.761 nan 8.150 nan 0.000 0.443 23 A N -0.324 122.589 122.820 0.155 0.000 1.877 23 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 23 A C 1.993 179.668 177.584 0.152 0.000 1.186 23 A CA 2.197 54.363 52.037 0.216 0.000 0.620 23 A CB -0.542 18.544 19.000 0.143 0.000 0.822 23 A HN 0.542 nan 8.150 nan 0.000 0.443 24 E N 0.037 120.281 120.200 0.074 0.000 2.077 24 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 24 E C 2.009 178.604 176.600 -0.009 0.000 0.989 24 E CA 1.871 58.291 56.400 0.032 0.000 0.800 24 E CB -0.199 29.505 29.700 0.006 0.000 0.746 24 E HN 0.613 nan 8.360 nan 0.000 0.452 25 K N -1.538 118.820 120.400 -0.071 0.000 2.057 25 K HA -0.134 4.186 4.320 -0.002 0.000 0.206 25 K C 1.238 177.638 176.600 -0.333 0.000 1.050 25 K CA 1.363 57.483 56.287 -0.277 0.000 0.935 25 K CB -0.073 32.132 32.500 -0.492 0.000 0.715 25 K HN 0.203 nan 8.250 nan 0.000 0.439 26 Y N 0.130 120.519 120.300 0.149 0.000 2.498 26 Y HA 0.215 4.764 4.550 -0.002 0.000 0.259 26 Y C 0.127 176.100 175.900 0.122 0.000 1.086 26 Y CA -0.646 57.543 58.100 0.149 0.000 1.287 26 Y CB 0.168 38.764 38.460 0.227 0.000 1.146 26 Y HN -0.066 nan 8.280 nan 0.000 0.523 27 N N 1.440 120.293 118.700 0.255 0.000 2.492 27 N HA 0.257 4.997 4.740 -0.002 0.000 0.262 27 N C 0.077 175.664 175.510 0.129 0.000 1.202 27 N CA 0.175 53.337 53.050 0.187 0.000 0.926 27 N CB 0.841 39.428 38.487 0.167 0.000 1.078 27 N HN 0.184 nan 8.380 nan 0.000 0.454 28 A N 1.346 124.231 122.820 0.109 0.000 2.366 28 A HA 0.116 4.435 4.320 -0.002 0.000 0.249 28 A C 0.839 178.465 177.584 0.070 0.000 1.084 28 A CA -0.413 51.674 52.037 0.083 0.000 0.794 28 A CB 0.281 19.325 19.000 0.074 0.000 1.034 28 A HN 0.630 nan 8.150 nan 0.000 0.491 29 D N 0.362 120.797 120.400 0.058 0.000 2.190 29 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 29 D C 0.632 176.964 176.300 0.053 0.000 0.992 29 D CA 2.061 56.090 54.000 0.049 0.000 0.854 29 D CB -0.014 40.809 40.800 0.040 0.000 0.936 29 D HN 0.732 nan 8.370 nan 0.000 0.462 30 D N -0.257 120.178 120.400 0.059 0.000 2.525 30 D HA 0.023 4.663 4.640 -0.002 0.000 0.229 30 D C 0.747 177.097 176.300 0.082 0.000 1.202 30 D CA -0.583 53.459 54.000 0.071 0.000 0.828 30 D CB -0.845 39.995 40.800 0.065 0.000 1.008 30 D HN 0.205 nan 8.370 nan 0.000 0.493 31 I N 0.967 121.575 120.570 0.064 0.000 2.919 31 I HA 0.095 4.264 4.170 -0.002 0.000 0.303 31 I C -0.243 175.865 176.117 -0.016 0.000 1.221 31 I CA 0.051 61.378 61.300 0.044 0.000 1.444 31 I CB 0.491 38.526 38.000 0.059 0.000 1.331 31 I HN 0.177 nan 8.210 nan 0.000 0.572 32 A N 6.306 129.085 122.820 -0.068 0.000 2.288 32 A HA 0.570 4.889 4.320 -0.002 0.000 0.320 32 A C -0.444 176.930 177.584 -0.351 0.000 1.217 32 A CA -0.392 51.440 52.037 -0.341 0.000 0.840 32 A CB 1.259 20.163 19.000 -0.160 0.000 1.179 32 A HN 0.673 nan 8.150 nan 0.000 0.504 33 S N 1.686 117.056 115.700 -0.550 0.000 2.519 33 S HA 0.693 5.162 4.470 -0.002 0.000 0.309 33 S C -1.655 172.663 174.600 -0.470 0.000 1.100 33 S CA -0.299 57.713 58.200 -0.313 0.000 1.059 33 S CB 0.297 63.429 63.200 -0.112 0.000 1.008 33 S HN 0.472 nan 8.310 nan 0.000 0.478 34 Y N 2.751 122.987 120.300 -0.105 0.000 2.338 34 Y HA 0.416 4.965 4.550 -0.002 0.000 0.328 34 Y C 0.445 176.343 175.900 -0.003 0.000 0.965 34 Y CA -0.896 57.145 58.100 -0.098 0.000 1.208 34 Y CB 1.133 39.487 38.460 -0.175 0.000 1.132 34 Y HN 0.517 nan 8.280 nan 0.000 0.469 35 E N 1.760 122.049 120.200 0.148 0.000 2.349 35 E HA 0.512 4.861 4.350 -0.002 0.000 0.265 35 E C 0.070 176.711 176.600 0.069 0.000 1.064 35 E CA -0.391 56.093 56.400 0.140 0.000 0.886 35 E CB 1.519 31.263 29.700 0.074 0.000 1.036 35 E HN 0.736 nan 8.360 nan 0.000 0.413 39 G N 0.874 109.679 108.800 0.009 0.000 2.328 39 G HA2 0.675 4.634 3.960 -0.002 0.000 0.295 39 G HA3 0.675 4.634 3.960 -0.002 0.000 0.295 39 G C -2.884 172.000 174.900 -0.025 0.000 1.413 39 G CA 0.148 45.248 45.100 0.000 0.000 0.817 39 G HN 0.699 nan 8.290 nan 0.000 0.546 43 V N 1.262 121.118 119.914 -0.097 0.000 2.540 43 V HA 0.753 4.872 4.120 -0.002 0.000 0.302 43 V C -0.230 175.709 176.094 -0.259 0.000 1.035 43 V CA -0.086 62.068 62.300 -0.244 0.000 0.873 43 V CB 1.472 33.189 31.823 -0.176 0.000 0.992 43 V HN 0.544 nan 8.190 nan 0.000 0.428 44 S N 3.439 118.886 115.700 -0.421 0.000 2.538 44 S HA 0.657 5.127 4.470 -0.002 0.000 0.288 44 S C -1.239 173.071 174.600 -0.484 0.000 1.108 44 S CA -0.580 57.440 58.200 -0.301 0.000 0.971 44 S CB 1.054 64.144 63.200 -0.184 0.000 1.041 44 S HN 0.813 nan 8.310 nan 0.000 0.483 45 H N 1.519 120.521 119.070 -0.114 0.000 2.589 45 H HA 0.610 5.165 4.556 -0.002 0.000 0.351 45 H C 0.284 175.587 175.328 -0.042 0.000 1.074 45 H CA 0.119 56.116 56.048 -0.084 0.000 1.203 45 H CB 1.451 31.172 29.762 -0.069 0.000 1.558 45 H HN 1.159 nan 8.280 nan 0.000 0.522 46 G N 2.152 110.997 108.800 0.076 0.000 2.841 46 G HA2 -0.182 3.778 3.960 -0.002 0.000 0.684 46 G HA3 -0.182 3.778 3.960 -0.002 0.000 0.684 46 G C 0.489 175.413 174.900 0.040 0.000 1.273 46 G CA -0.156 44.979 45.100 0.059 0.000 0.811 46 G HN 0.638 nan 8.290 nan 0.000 0.631 47 K N 0.303 120.731 120.400 0.046 0.000 2.057 47 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 47 K C 2.049 178.677 176.600 0.046 0.000 1.050 47 K CA 2.014 58.331 56.287 0.051 0.000 0.935 47 K CB -0.049 32.484 32.500 0.055 0.000 0.715 47 K HN 0.397 nan 8.250 nan 0.000 0.439 48 E N 0.238 120.461 120.200 0.040 0.000 2.107 48 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 48 E C 1.626 178.248 176.600 0.037 0.000 0.982 48 E CA 1.102 57.524 56.400 0.037 0.000 0.809 48 E CB -0.079 29.640 29.700 0.032 0.000 0.756 48 E HN 0.421 nan 8.360 nan 0.000 0.459 49 A N 0.370 123.209 122.820 0.032 0.000 1.883 49 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 49 A C 2.118 179.718 177.584 0.027 0.000 1.186 49 A CA 1.426 53.478 52.037 0.025 0.000 0.624 49 A CB -0.736 18.275 19.000 0.018 0.000 0.822 49 A HN 0.339 nan 8.150 nan 0.000 0.444 50 L N -0.320 120.918 121.223 0.026 0.000 2.131 50 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 50 L C 2.440 179.342 176.870 0.053 0.000 1.092 50 L CA 1.951 56.809 54.840 0.031 0.000 0.759 50 L CB -0.589 41.491 42.059 0.035 0.000 0.903 50 L HN 0.441 nan 8.230 nan 0.000 0.435 51 R N -1.210 119.324 120.500 0.056 0.000 2.081 51 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 51 R C 2.178 178.525 176.300 0.079 0.000 1.131 51 R CA 1.484 57.621 56.100 0.062 0.000 0.960 51 R CB -0.060 30.271 30.300 0.052 0.000 0.856 51 R HN 0.459 nan 8.270 nan 0.000 0.436 52 Q N 0.414 120.260 119.800 0.078 0.000 2.084 52 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 52 Q C 1.929 178.027 176.000 0.163 0.000 0.978 52 Q CA 1.379 57.244 55.803 0.103 0.000 0.844 52 Q CB -0.197 28.587 28.738 0.076 0.000 0.898 52 Q HN 0.333 nan 8.270 nan 0.000 0.426 53 K N 0.380 120.862 120.400 0.136 0.000 2.057 53 K HA -0.065 4.254 4.320 -0.002 0.000 0.206 53 K C 2.199 178.981 176.600 0.304 0.000 1.050 53 K CA 1.298 57.699 56.287 0.191 0.000 0.935 53 K CB 0.153 32.698 32.500 0.076 0.000 0.715 53 K HN -0.003 nan 8.250 nan 0.000 0.439 54 S N 1.182 116.990 115.700 0.181 0.000 2.368 54 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 54 S C 1.871 176.605 174.600 0.223 0.000 1.030 54 S CA 1.170 59.464 58.200 0.157 0.000 0.999 54 S CB -0.199 63.032 63.200 0.051 0.000 0.844 54 S HN 0.392 nan 8.310 nan 0.000 0.459 55 Q N -0.518 119.393 119.800 0.185 0.000 2.050 55 Q HA -0.198 4.142 4.340 -0.002 0.000 0.202 55 Q C 1.967 178.076 176.000 0.180 0.000 0.980 55 Q CA 1.655 57.549 55.803 0.151 0.000 0.840 55 Q CB -0.279 28.530 28.738 0.118 0.000 0.898 55 Q HN 0.732 nan 8.270 nan 0.000 0.424 56 W N 0.318 121.682 121.300 0.106 0.000 2.335 56 W HA -0.270 4.389 4.660 -0.001 0.000 0.311 56 W C 1.882 178.489 176.519 0.148 0.000 1.213 56 W CA 1.637 59.043 57.345 0.101 0.000 1.274 56 W CB -0.623 28.894 29.460 0.095 0.000 1.148 56 W HN 0.249 nan 8.180 nan 0.000 0.498 57 W N 1.158 122.568 121.300 0.182 0.000 2.335 57 W HA -0.264 4.396 4.660 -0.000 0.000 0.311 57 W C 2.484 178.956 176.519 -0.078 0.000 1.213 57 W CA 2.360 59.724 57.345 0.032 0.000 1.274 57 W CB -0.579 28.947 29.460 0.110 0.000 1.148 57 W HN -0.115 nan 8.180 nan 0.000 0.498 58 Q N 0.145 120.086 119.800 0.235 0.000 2.124 58 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 58 Q C 1.912 177.821 176.000 -0.152 0.000 0.977 58 Q CA 1.464 57.317 55.803 0.083 0.000 0.850 58 Q CB -0.636 28.172 28.738 0.117 0.000 0.901 58 Q HN 0.452 nan 8.270 nan 0.000 0.429 59 E N 0.457 120.524 120.200 -0.222 0.000 2.204 59 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 59 E C 1.062 177.389 176.600 -0.455 0.000 0.989 59 E CA 0.533 56.755 56.400 -0.297 0.000 0.824 59 E CB 0.042 29.561 29.700 -0.301 0.000 0.756 59 E HN 0.389 nan 8.360 nan 0.000 0.477 60 N N 0.125 118.409 118.700 -0.692 0.000 2.230 60 N HA 0.019 4.758 4.740 -0.002 0.000 0.202 60 N C -0.579 174.282 175.510 -1.082 0.000 1.119 60 N CA 0.182 52.702 53.050 -0.884 0.000 0.851 60 N CB 0.550 38.255 38.487 -1.302 0.000 0.990 60 N HN 0.147 nan 8.380 nan 0.000 0.497 61 H N -0.206 118.423 119.070 -0.734 0.000 2.856 61 H HA 0.194 4.749 4.556 -0.001 0.000 0.355 61 H C -0.998 174.053 175.328 -0.461 0.000 1.079 61 H CA -0.646 54.988 56.048 -0.690 0.000 1.240 61 H CB 1.723 30.720 29.762 -1.276 0.000 1.701 61 H HN -0.023 nan 8.280 nan 0.000 0.527 62 E N 2.961 123.013 120.200 -0.247 0.000 2.167 62 E HA 0.394 4.743 4.350 -0.002 0.000 0.284 62 E C -0.982 175.407 176.600 -0.351 0.000 1.016 62 E CA -0.700 55.536 56.400 -0.274 0.000 0.817 62 E CB 0.792 30.323 29.700 -0.283 0.000 1.080 62 E HN 0.324 nan 8.360 nan 0.000 0.397 63 V N 6.513 126.285 119.914 -0.236 0.000 2.364 63 V HA 0.099 4.218 4.120 -0.002 0.000 0.272 63 V C 0.805 176.782 176.094 -0.195 0.000 1.036 63 V CA -0.499 61.735 62.300 -0.111 0.000 0.880 63 V CB 0.913 32.763 31.823 0.045 0.000 0.991 63 V HN 0.817 nan 8.190 nan 0.000 0.460 64 H N 3.483 122.622 119.070 0.115 0.000 2.482 64 H HA 0.323 4.878 4.556 -0.002 0.000 0.286 64 H C 1.066 176.446 175.328 0.087 0.000 1.017 64 H CA 1.062 57.160 56.048 0.083 0.000 1.322 64 H CB 1.065 30.873 29.762 0.076 0.000 1.426 64 H HN 0.767 nan 8.280 nan 0.000 0.546 65 G N -1.436 107.497 108.800 0.221 0.000 2.320 65 G HA2 0.428 4.387 3.960 -0.002 0.000 0.296 65 G HA3 0.428 4.387 3.960 -0.002 0.000 0.296 65 G C -0.991 174.039 174.900 0.217 0.000 1.306 65 G CA -0.113 45.090 45.100 0.173 0.000 0.836 65 G HN 0.549 nan 8.290 nan 0.000 0.517 66 G N -1.518 107.395 108.800 0.189 0.000 2.322 66 G HA2 0.796 4.755 3.960 -0.002 0.000 0.295 66 G HA3 0.796 4.755 3.960 -0.002 0.000 0.295 66 G C -0.740 174.271 174.900 0.186 0.000 1.369 66 G CA 0.945 46.191 45.100 0.244 0.000 0.821 66 G HN 2.113 nan 8.290 nan 0.000 0.536 67 S N -1.761 114.068 115.700 0.215 0.000 2.569 67 S HA 0.823 5.292 4.470 -0.002 0.000 0.280 67 S C -1.298 173.412 174.600 0.183 0.000 1.111 67 S CA -0.843 57.450 58.200 0.156 0.000 0.887 67 S CB 2.123 65.396 63.200 0.121 0.000 1.095 67 S HN 1.334 nan 8.310 nan 0.000 0.476 68 V N 1.651 121.626 119.914 0.102 0.000 2.525 68 V HA 0.514 4.633 4.120 -0.002 0.000 0.299 68 V C -0.701 175.380 176.094 -0.021 0.000 1.034 68 V CA -0.490 61.819 62.300 0.014 0.000 0.863 68 V CB 1.452 33.284 31.823 0.014 0.000 0.999 68 V HN 0.987 nan 8.190 nan 0.000 0.423 69 E N 2.701 122.882 120.200 -0.032 0.000 2.183 69 E HA 0.795 5.144 4.350 -0.002 0.000 0.271 69 E C 0.332 176.940 176.600 0.014 0.000 0.919 69 E CA -0.034 56.380 56.400 0.023 0.000 0.781 69 E CB 2.357 32.130 29.700 0.121 0.000 1.140 69 E HN 1.037 nan 8.360 nan 0.000 0.402 70 G N 2.857 111.533 108.800 -0.207 0.000 2.298 70 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.309 70 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.309 70 G C -2.849 171.852 174.900 -0.330 0.000 1.279 70 G CA -1.113 43.667 45.100 -0.534 0.000 1.042 70 G HN 0.444 nan 8.290 nan 0.000 0.480 71 P HA 0.473 nan 4.420 nan 0.000 0.275 71 P C -1.411 175.694 177.300 -0.325 0.000 1.227 71 P CA 0.036 63.018 63.100 -0.196 0.000 0.781 71 P CB 0.461 32.028 31.700 -0.223 0.000 0.906 72 Y N 0.938 121.287 120.300 0.082 0.000 2.335 72 Y HA 0.354 4.903 4.550 -0.002 0.000 0.339 72 Y C 0.619 176.575 175.900 0.093 0.000 0.987 72 Y CA -0.636 57.497 58.100 0.056 0.000 1.140 72 Y CB 1.393 39.874 38.460 0.035 0.000 1.173 72 Y HN 0.056 nan 8.280 nan 0.000 0.486 73 V N 3.737 123.750 119.914 0.165 0.000 2.667 73 V HA 0.467 4.586 4.120 -0.002 0.000 0.308 73 V C -0.538 175.615 176.094 0.097 0.000 1.048 73 V CA -0.975 61.408 62.300 0.137 0.000 0.928 73 V CB 1.940 33.801 31.823 0.063 0.000 1.004 73 V HN 0.796 nan 8.190 nan 0.000 0.444 74 N N 2.238 120.989 118.700 0.084 0.000 2.572 74 N HA 0.437 5.176 4.740 -0.002 0.000 0.287 74 N C 0.160 175.693 175.510 0.039 0.000 1.136 74 N CA 0.774 53.852 53.050 0.047 0.000 0.900 74 N CB 1.972 40.477 38.487 0.029 0.000 1.484 74 N HN 1.010 nan 8.380 nan 0.000 0.526 75 G N 3.830 112.648 108.800 0.030 0.000 2.565 75 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.295 75 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.295 75 G C 0.141 175.062 174.900 0.034 0.000 1.165 75 G CA 0.724 45.838 45.100 0.023 0.000 0.977 75 G HN 0.732 nan 8.290 nan 0.000 0.546 76 D N 1.910 122.327 120.400 0.028 0.000 2.413 76 D HA 0.248 4.887 4.640 -0.002 0.000 0.237 76 D C 0.729 177.054 176.300 0.041 0.000 1.171 76 D CA 0.718 54.738 54.000 0.033 0.000 0.839 76 D CB 0.149 40.960 40.800 0.018 0.000 0.950 76 D HN 0.730 nan 8.370 nan 0.000 0.499 77 Q N -0.407 119.431 119.800 0.064 0.000 2.482 77 Q HA 0.530 4.869 4.340 -0.002 0.000 0.286 77 Q C -1.315 174.782 176.000 0.162 0.000 1.007 77 Q CA -1.067 54.763 55.803 0.045 0.000 0.801 77 Q CB 2.314 31.037 28.738 -0.025 0.000 1.455 77 Q HN 0.219 nan 8.270 nan 0.000 0.398 78 F N -1.221 118.747 119.950 0.031 0.000 2.613 78 F HA 0.964 5.490 4.527 -0.002 0.000 0.310 78 F C -1.459 174.433 175.800 0.153 0.000 1.085 78 F CA -1.113 56.922 58.000 0.059 0.000 0.945 78 F CB 1.276 40.274 39.000 -0.003 0.000 1.298 78 F HN 0.546 nan 8.300 nan 0.000 0.455 79 A N 3.080 126.100 122.820 0.333 0.000 2.374 79 A HA 0.905 5.224 4.320 -0.002 0.000 0.317 79 A C -1.636 176.206 177.584 0.429 0.000 1.094 79 A CA -0.898 51.302 52.037 0.271 0.000 0.765 79 A CB 1.477 20.544 19.000 0.111 0.000 1.268 79 A HN 0.883 nan 8.150 nan 0.000 0.438 80 L N 1.214 122.635 121.223 0.331 0.000 2.401 80 L HA 0.608 4.948 4.340 -0.002 0.000 0.266 80 L C 0.080 176.924 176.870 -0.043 0.000 0.991 80 L CA -0.627 54.287 54.840 0.124 0.000 0.818 80 L CB 2.216 44.216 42.059 -0.099 0.000 1.321 80 L HN 0.792 nan 8.230 nan 0.000 0.413 81 R N 1.852 122.318 120.500 -0.056 0.000 2.295 81 R HA 0.540 4.879 4.340 -0.002 0.000 0.324 81 R C -1.678 174.576 176.300 -0.076 0.000 0.968 81 R CA -0.510 55.591 56.100 0.002 0.000 0.837 81 R CB 0.962 31.308 30.300 0.076 0.000 1.133 81 R HN 0.331 nan 8.270 nan 0.000 0.450 82 F N 2.965 123.069 119.950 0.257 0.000 2.436 82 F HA 0.422 4.948 4.527 -0.001 0.000 0.340 82 F C 0.431 176.388 175.800 0.260 0.000 1.113 82 F CA -0.506 57.670 58.000 0.294 0.000 1.022 82 F CB 1.580 40.809 39.000 0.382 0.000 1.128 82 F HN 0.154 nan 8.300 nan 0.000 0.466 83 K N 4.986 125.646 120.400 0.434 0.000 2.507 83 K HA 0.586 4.905 4.320 -0.002 0.000 0.252 83 K C -1.792 175.014 176.600 0.345 0.000 0.943 83 K CA -0.553 55.881 56.287 0.244 0.000 0.808 83 K CB 1.371 33.962 32.500 0.153 0.000 1.142 83 K HN 0.565 nan 8.250 nan 0.000 0.426 84 F N -0.135 119.903 119.950 0.147 0.000 2.619 84 F HA 0.488 5.014 4.527 -0.002 0.000 0.308 84 F C -0.970 174.918 175.800 0.146 0.000 1.097 84 F CA -1.232 56.852 58.000 0.140 0.000 0.953 84 F CB 1.287 40.367 39.000 0.133 0.000 1.287 84 F HN 0.204 nan 8.300 nan 0.000 0.446 85 D N 1.837 122.444 120.400 0.345 0.000 2.233 85 D HA 0.663 5.302 4.640 -0.002 0.000 0.240 85 D C -1.128 175.436 176.300 0.439 0.000 1.074 85 D CA -0.091 54.079 54.000 0.284 0.000 0.838 85 D CB 2.102 43.037 40.800 0.226 0.000 1.124 85 D HN 0.549 nan 8.370 nan 0.000 0.475 86 V N 2.032 122.189 119.914 0.406 0.000 3.114 86 V HA 0.528 4.647 4.120 -0.002 0.000 0.308 86 V C -0.515 175.759 176.094 0.300 0.000 1.168 86 V CA -0.617 61.899 62.300 0.359 0.000 1.015 86 V CB 2.716 34.805 31.823 0.443 0.000 1.050 86 V HN 0.583 nan 8.190 nan 0.000 0.433 87 T N 4.551 119.215 114.554 0.183 0.000 2.934 87 T HA 0.421 4.770 4.350 -0.002 0.000 0.328 87 T C -2.875 171.790 174.700 -0.057 0.000 1.068 87 T CA -1.078 61.096 62.100 0.123 0.000 1.018 87 T CB 1.587 70.571 68.868 0.194 0.000 1.009 87 T HN 0.337 nan 8.240 nan 0.000 0.471 88 P HA 0.222 nan 4.420 nan 0.000 0.271 88 P C 0.854 177.961 177.300 -0.321 0.000 1.216 88 P CA -0.409 62.472 63.100 -0.366 0.000 0.771 88 P CB 0.826 32.398 31.700 -0.213 0.000 0.864 89 K N 2.477 122.609 120.400 -0.448 0.000 2.209 89 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 89 K C 1.799 178.279 176.600 -0.201 0.000 1.048 89 K CA 1.504 57.617 56.287 -0.290 0.000 0.940 89 K CB -0.417 31.892 32.500 -0.319 0.000 0.729 89 K HN 0.472 nan 8.250 nan 0.000 0.451 90 A N 1.171 123.865 122.820 -0.210 0.000 1.972 90 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 90 A C 2.166 179.711 177.584 -0.065 0.000 1.169 90 A CA 2.248 54.222 52.037 -0.104 0.000 0.635 90 A CB -0.462 18.500 19.000 -0.062 0.000 0.810 90 A HN 0.477 nan 8.150 nan 0.000 0.446 91 T N -6.344 108.168 114.554 -0.069 0.000 2.964 91 T HA 0.411 4.760 4.350 -0.002 0.000 0.249 91 T C 1.490 176.169 174.700 -0.035 0.000 1.000 91 T CA 1.118 63.196 62.100 -0.036 0.000 0.992 91 T CB 0.021 68.880 68.868 -0.015 0.000 1.087 91 T HN 1.696 nan 8.240 nan 0.000 0.489 92 G N 1.555 110.325 108.800 -0.050 0.000 2.168 92 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.257 92 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.257 92 G C -0.173 174.721 174.900 -0.010 0.000 0.997 92 G CA 0.548 45.628 45.100 -0.033 0.000 0.708 92 G HN 0.884 nan 8.290 nan 0.000 0.520 93 E N -0.146 120.053 120.200 -0.002 0.000 2.129 93 E HA 0.491 4.840 4.350 -0.002 0.000 0.268 93 E C 0.568 177.187 176.600 0.031 0.000 0.900 93 E CA -1.064 55.342 56.400 0.010 0.000 0.755 93 E CB 0.628 30.333 29.700 0.007 0.000 1.117 93 E HN 0.352 nan 8.360 nan 0.000 0.410 94 R N 3.531 124.051 120.500 0.033 0.000 2.442 94 R HA 0.226 4.565 4.340 -0.002 0.000 0.291 94 R C -0.468 175.859 176.300 0.045 0.000 1.069 94 R CA -0.154 55.981 56.100 0.058 0.000 1.022 94 R CB 0.449 30.745 30.300 -0.006 0.000 0.976 94 R HN 0.377 nan 8.270 nan 0.000 0.443 95 V N 0.041 119.999 119.914 0.073 0.000 3.130 95 V HA 0.613 4.732 4.120 -0.002 0.000 0.310 95 V C -0.368 175.747 176.094 0.035 0.000 1.158 95 V CA -0.912 61.413 62.300 0.042 0.000 1.029 95 V CB 2.041 33.887 31.823 0.038 0.000 1.057 95 V HN 0.753 nan 8.190 nan 0.000 0.436 99 E N 0.854 121.185 120.200 0.218 0.000 2.392 99 E HA 0.693 5.042 4.350 -0.002 0.000 0.269 99 E C -0.851 176.000 176.600 0.419 0.000 0.924 99 E CA -1.303 55.286 56.400 0.316 0.000 0.784 99 E CB 2.823 32.738 29.700 0.357 0.000 1.292 99 E HN 0.086 nan 8.360 nan 0.000 0.447 100 V N 0.913 121.070 119.914 0.406 0.000 2.495 100 V HA 0.574 4.693 4.120 -0.002 0.000 0.298 100 V C 0.021 176.411 176.094 0.493 0.000 1.031 100 V CA -0.545 61.961 62.300 0.343 0.000 0.871 100 V CB 1.776 33.653 31.823 0.091 0.000 0.988 100 V HN 0.754 nan 8.190 nan 0.000 0.432 101 G N 3.744 112.854 108.800 0.518 0.000 2.415 101 G HA2 0.635 4.594 3.960 -0.002 0.000 0.327 101 G HA3 0.635 4.594 3.960 -0.002 0.000 0.327 101 G C -1.522 173.292 174.900 -0.143 0.000 1.182 101 G CA -0.485 44.749 45.100 0.223 0.000 0.924 101 G HN 0.547 nan 8.290 nan 0.000 0.470 102 L N 2.189 123.131 121.223 -0.468 0.000 2.325 102 L HA 0.664 5.003 4.340 -0.002 0.000 0.281 102 L C -1.505 174.937 176.870 -0.713 0.000 1.004 102 L CA -1.051 53.553 54.840 -0.394 0.000 0.823 102 L CB 0.984 42.952 42.059 -0.153 0.000 1.236 102 L HN 0.499 nan 8.230 nan 0.000 0.415 103 Y N 2.616 122.568 120.300 -0.580 0.000 2.341 103 Y HA 0.562 5.111 4.550 -0.002 0.000 0.338 103 Y C 0.287 175.860 175.900 -0.546 0.000 0.965 103 Y CA -0.705 56.962 58.100 -0.722 0.000 1.108 103 Y CB 2.068 39.666 38.460 -1.437 0.000 1.180 103 Y HN 0.467 nan 8.280 nan 0.000 0.458 104 T N 3.955 118.401 114.554 -0.181 0.000 2.767 104 T HA 0.511 4.860 4.350 -0.002 0.000 0.284 104 T C -0.525 174.157 174.700 -0.030 0.000 0.973 104 T CA -0.614 61.434 62.100 -0.088 0.000 0.996 104 T CB 0.698 69.529 68.868 -0.062 0.000 0.927 104 T HN 0.290 nan 8.240 nan 0.000 0.456 105 V N 2.981 122.903 119.914 0.012 0.000 2.417 105 V HA 0.844 4.963 4.120 -0.002 0.000 0.291 105 V C 0.211 176.328 176.094 0.038 0.000 1.024 105 V CA -0.895 61.431 62.300 0.044 0.000 0.861 105 V CB 1.080 32.949 31.823 0.078 0.000 0.985 105 V HN 0.986 nan 8.190 nan 0.000 0.436 106 K N 2.330 122.755 120.400 0.043 0.000 2.541 106 K HA 0.558 4.877 4.320 -0.002 0.000 0.250 106 K C 0.310 176.938 176.600 0.046 0.000 0.950 106 K CA -0.578 55.732 56.287 0.038 0.000 0.805 106 K CB 0.924 33.444 32.500 0.033 0.000 1.166 106 K HN 0.696 nan 8.250 nan 0.000 0.430 107 N N 0.719 119.444 118.700 0.041 0.000 2.747 107 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 107 N C 1.000 176.546 175.510 0.061 0.000 1.107 107 N CA 2.191 55.268 53.050 0.045 0.000 0.707 107 N CB -1.010 37.501 38.487 0.041 0.000 1.054 107 N HN 2.071 nan 8.380 nan 0.000 0.555 108 G N -1.086 107.756 108.800 0.070 0.000 2.179 108 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.260 108 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.260 108 G C -0.024 174.970 174.900 0.157 0.000 0.977 108 G CA 1.057 46.219 45.100 0.104 0.000 0.641 108 G HN 0.476 nan 8.290 nan 0.000 0.533 109 K N -0.406 120.068 120.400 0.125 0.000 2.385 109 K HA 0.620 4.939 4.320 -0.002 0.000 0.248 109 K C -0.165 176.500 176.600 0.108 0.000 0.955 109 K CA -1.104 55.273 56.287 0.150 0.000 0.816 109 K CB 2.124 34.696 32.500 0.119 0.000 1.250 109 K HN 0.117 nan 8.250 nan 0.000 0.434 110 I N 2.431 123.071 120.570 0.117 0.000 2.363 110 I HA -0.044 4.125 4.170 -0.002 0.000 0.292 110 I C 1.537 177.698 176.117 0.073 0.000 1.075 110 I CA 0.163 61.504 61.300 0.069 0.000 1.333 110 I CB 0.719 38.758 38.000 0.064 0.000 1.415 110 I HN 0.775 nan 8.210 nan 0.000 0.502 111 T N 1.218 115.801 114.554 0.048 0.000 3.057 111 T HA 0.125 4.474 4.350 -0.002 0.000 0.254 111 T C 0.474 175.200 174.700 0.042 0.000 1.094 111 T CA 0.055 62.185 62.100 0.050 0.000 1.088 111 T CB 0.232 69.127 68.868 0.045 0.000 0.934 111 T HN 0.627 nan 8.240 nan 0.000 0.497 112 E N 0.896 121.104 120.200 0.014 0.000 2.352 112 E HA 0.367 4.716 4.350 -0.002 0.000 0.280 112 E C -1.795 174.746 176.600 -0.099 0.000 0.930 112 E CA -0.782 55.617 56.400 -0.002 0.000 0.765 112 E CB 1.706 31.424 29.700 0.028 0.000 1.219 112 E HN 0.564 nan 8.360 nan 0.000 0.434 113 E N 3.964 124.072 120.200 -0.153 0.000 2.248 113 E HA 0.597 4.946 4.350 -0.002 0.000 0.267 113 E C -0.929 175.349 176.600 -0.536 0.000 0.877 113 E CA -1.076 55.034 56.400 -0.484 0.000 0.759 113 E CB 2.617 32.095 29.700 -0.370 0.000 1.182 113 E HN 0.323 nan 8.360 nan 0.000 0.418 114 R N 3.198 123.181 120.500 -0.862 0.000 2.533 114 R HA 0.407 4.746 4.340 -0.002 0.000 0.288 114 R C -1.801 173.992 176.300 -0.845 0.000 1.039 114 R CA -0.609 55.119 56.100 -0.619 0.000 0.909 114 R CB 1.129 31.215 30.300 -0.357 0.000 1.195 114 R HN 0.498 nan 8.270 nan 0.000 0.438 115 F N 3.546 123.399 119.950 -0.162 0.000 2.450 115 F HA 0.483 5.010 4.527 -0.001 0.000 0.332 115 F C -0.675 175.025 175.800 -0.167 0.000 1.093 115 F CA -0.603 57.377 58.000 -0.033 0.000 1.003 115 F CB 1.296 40.284 39.000 -0.020 0.000 1.151 115 F HN 0.338 nan 8.300 nan 0.000 0.474 116 Y N 1.297 121.701 120.300 0.173 0.000 2.376 116 Y HA 0.676 5.225 4.550 -0.002 0.000 0.340 116 Y C 0.170 176.143 175.900 0.122 0.000 0.965 116 Y CA -1.213 56.946 58.100 0.099 0.000 1.078 116 Y CB 0.624 39.110 38.460 0.043 0.000 1.193 116 Y HN 0.646 nan 8.280 nan 0.000 0.452 117 Y N 0.000 120.422 120.300 0.203 0.000 2.660 117 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 117 Y CA 0.000 58.187 58.100 0.145 0.000 1.940 117 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758