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 3bo8_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 0 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 1 I N 2.942 123.506 120.570 -0.012 0.000 2.648 1 I HA 0.156 4.323 4.170 -0.004 0.000 0.284 1 I C 0.617 176.762 176.117 0.046 0.000 1.153 1 I CA 0.966 62.273 61.300 0.012 0.000 1.426 1 I CB 0.554 38.552 38.000 -0.005 0.000 1.381 1 I HN 0.568 nan 8.210 nan 0.000 0.571 2 Q N 6.149 126.008 119.800 0.099 0.000 2.301 2 Q HA 0.685 5.023 4.340 -0.004 0.000 0.267 2 Q C -0.866 175.249 176.000 0.192 0.000 1.035 2 Q CA -1.000 54.918 55.803 0.192 0.000 0.856 2 Q CB 2.140 30.998 28.738 0.200 0.000 1.337 2 Q HN 0.482 nan 8.270 nan 0.000 0.450 3 R N 0.298 120.957 120.500 0.266 0.000 2.621 3 R HA 0.428 4.766 4.340 -0.004 0.000 0.292 3 R C -0.735 175.667 176.300 0.170 0.000 0.969 3 R CA -0.630 55.585 56.100 0.191 0.000 0.887 3 R CB 2.121 32.522 30.300 0.168 0.000 1.180 3 R HN 0.423 nan 8.270 nan 0.000 0.450 4 T N 3.417 118.029 114.554 0.097 0.000 2.889 4 T HA 0.322 4.669 4.350 -0.004 0.000 0.291 4 T C -2.181 172.511 174.700 -0.014 0.000 0.995 4 T CA -1.904 60.203 62.100 0.012 0.000 1.092 4 T CB 0.772 69.668 68.868 0.046 0.000 0.954 4 T HN 0.324 nan 8.240 nan 0.000 0.506 5 P HA 0.205 nan 4.420 nan 0.000 0.271 5 P C -0.714 176.591 177.300 0.007 0.000 1.216 5 P CA -0.343 62.740 63.100 -0.028 0.000 0.776 5 P CB 0.576 32.114 31.700 -0.269 0.000 0.881 6 K N 2.917 123.352 120.400 0.058 0.000 2.185 6 K HA 0.476 4.793 4.320 -0.004 0.000 0.271 6 K C -0.578 176.042 176.600 0.033 0.000 1.013 6 K CA -0.501 55.813 56.287 0.045 0.000 0.943 6 K CB 0.283 32.818 32.500 0.057 0.000 0.998 6 K HN 0.412 nan 8.250 nan 0.000 0.468 7 I N 2.989 123.592 120.570 0.054 0.000 2.569 7 I HA 0.219 4.387 4.170 -0.004 0.000 0.290 7 I C -0.964 175.242 176.117 0.149 0.000 1.088 7 I CA -0.711 60.637 61.300 0.079 0.000 1.047 7 I CB 2.214 40.239 38.000 0.043 0.000 1.237 7 I HN 0.551 nan 8.210 nan 0.000 0.421 8 Q N 5.135 125.086 119.800 0.252 0.000 2.304 8 Q HA 0.625 4.963 4.340 -0.004 0.000 0.270 8 Q C -1.439 174.841 176.000 0.466 0.000 1.035 8 Q CA -0.823 55.186 55.803 0.343 0.000 0.781 8 Q CB 3.616 32.573 28.738 0.365 0.000 1.261 8 Q HN 0.404 nan 8.270 nan 0.000 0.444 9 V N 3.570 123.730 119.914 0.411 0.000 2.459 9 V HA 0.673 4.791 4.120 -0.004 0.000 0.295 9 V C -0.860 175.566 176.094 0.553 0.000 1.029 9 V CA -0.631 61.874 62.300 0.340 0.000 0.874 9 V CB 0.452 32.430 31.823 0.258 0.000 0.985 9 V HN 0.792 nan 8.190 nan 0.000 0.438 10 Y N 1.412 121.864 120.300 0.253 0.000 2.779 10 Y HA 0.747 5.294 4.550 -0.004 0.000 0.340 10 Y C -0.411 175.551 175.900 0.103 0.000 1.252 10 Y CA -1.095 57.198 58.100 0.322 0.000 1.072 10 Y CB 1.071 39.661 38.460 0.217 0.000 1.343 10 Y HN 0.562 nan 8.280 nan 0.000 0.450 11 S N 0.509 116.419 115.700 0.350 0.000 2.593 11 S HA 0.461 4.929 4.470 -0.004 0.000 0.297 11 S C 0.568 175.292 174.600 0.206 0.000 1.112 11 S CA -0.646 57.642 58.200 0.146 0.000 1.043 11 S CB 2.258 65.648 63.200 0.317 0.000 1.054 11 S HN 1.005 nan 8.310 nan 0.000 0.516 12 R N 0.486 121.038 120.500 0.085 0.000 2.081 12 R HA -0.044 4.293 4.340 -0.004 0.000 0.235 12 R C 0.028 176.183 176.300 -0.241 0.000 1.131 12 R CA 1.216 57.259 56.100 -0.094 0.000 0.960 12 R CB -0.133 30.038 30.300 -0.216 0.000 0.856 12 R HN 0.758 nan 8.270 nan 0.000 0.436 13 H N -0.502 118.680 119.070 0.188 0.000 2.621 13 H HA 0.340 4.894 4.556 -0.004 0.000 0.360 13 H C -2.360 173.074 175.328 0.176 0.000 1.163 13 H CA -2.823 53.315 56.048 0.149 0.000 1.194 13 H CB 1.473 31.305 29.762 0.117 0.000 1.649 13 H HN 0.009 nan 8.280 nan 0.000 0.532 14 P HA -0.012 nan 4.420 nan 0.000 0.264 14 P C -0.505 176.929 177.300 0.223 0.000 1.183 14 P CA 0.104 63.337 63.100 0.222 0.000 0.763 14 P CB 0.356 32.148 31.700 0.153 0.000 0.807 15 A N 3.138 126.118 122.820 0.266 0.000 2.477 15 A HA 0.203 4.521 4.320 -0.004 0.000 0.246 15 A C 0.211 177.879 177.584 0.139 0.000 1.078 15 A CA 0.213 52.405 52.037 0.259 0.000 0.770 15 A CB -0.253 19.024 19.000 0.461 0.000 1.011 15 A HN 0.581 nan 8.150 nan 0.000 0.494 16 E N 2.143 122.384 120.200 0.067 0.000 2.283 16 E HA 0.178 4.525 4.350 -0.004 0.000 0.258 16 E C -1.041 175.558 176.600 -0.002 0.000 0.893 16 E CA -0.795 55.625 56.400 0.032 0.000 0.798 16 E CB 0.686 30.393 29.700 0.013 0.000 1.242 16 E HN 0.763 nan 8.360 nan 0.000 0.414 17 N N 1.906 120.617 118.700 0.019 0.000 2.357 17 N HA 0.030 4.767 4.740 -0.004 0.000 0.257 17 N C 0.937 176.434 175.510 -0.021 0.000 1.250 17 N CA 1.663 54.718 53.050 0.008 0.000 0.862 17 N CB 0.922 39.428 38.487 0.032 0.000 1.066 17 N HN 0.894 nan 8.380 nan 0.000 0.468 18 G N 0.906 109.679 108.800 -0.046 0.000 2.179 18 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 18 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 18 G C 0.189 175.046 174.900 -0.072 0.000 0.977 18 G CA 0.658 45.728 45.100 -0.050 0.000 0.641 18 G HN 0.685 nan 8.290 nan 0.000 0.533 19 K N 1.089 121.430 120.400 -0.097 0.000 2.244 19 K HA 0.602 4.919 4.320 -0.004 0.000 0.260 19 K C 0.829 177.332 176.600 -0.162 0.000 0.951 19 K CA 0.041 56.268 56.287 -0.100 0.000 0.826 19 K CB 1.115 33.573 32.500 -0.070 0.000 1.108 19 K HN 0.446 nan 8.250 nan 0.000 0.433 20 S N 3.341 118.957 115.700 -0.141 0.000 2.562 20 S HA 0.192 4.660 4.470 -0.004 0.000 0.281 20 S C -0.061 174.458 174.600 -0.135 0.000 1.333 20 S CA -0.250 57.843 58.200 -0.178 0.000 1.052 20 S CB 0.640 63.760 63.200 -0.133 0.000 0.884 20 S HN 0.798 nan 8.310 nan 0.000 0.506 21 N N 0.680 119.272 118.700 -0.180 0.000 3.439 21 N HA 0.549 5.287 4.740 -0.004 0.000 0.313 21 N C -2.128 173.426 175.510 0.074 0.000 1.598 21 N CA -0.802 52.282 53.050 0.057 0.000 0.830 21 N CB 0.992 39.452 38.487 -0.046 0.000 1.849 21 N HN 0.639 nan 8.380 nan 0.000 0.598 22 F N 0.731 120.843 119.950 0.270 0.000 2.547 22 F HA 0.493 5.019 4.527 -0.002 0.000 0.316 22 F C -0.315 175.392 175.800 -0.154 0.000 1.121 22 F CA -0.806 57.267 58.000 0.121 0.000 0.911 22 F CB 1.750 40.761 39.000 0.018 0.000 1.179 22 F HN 0.214 nan 8.300 nan 0.000 0.443 23 L N 4.849 125.804 121.223 -0.446 0.000 2.275 23 L HA 0.534 4.872 4.340 -0.004 0.000 0.288 23 L C -0.919 175.692 176.870 -0.431 0.000 1.046 23 L CA -0.246 54.014 54.840 -0.967 0.000 0.805 23 L CB 0.414 41.530 42.059 -1.571 0.000 1.193 23 L HN 0.455 nan 8.230 nan 0.000 0.426 24 N N 3.609 122.005 118.700 -0.507 0.000 2.361 24 N HA 0.447 5.185 4.740 -0.004 0.000 0.302 24 N C -1.447 173.848 175.510 -0.359 0.000 1.074 24 N CA -0.316 52.462 53.050 -0.454 0.000 0.850 24 N CB 1.909 39.821 38.487 -0.959 0.000 1.228 24 N HN 0.626 nan 8.380 nan 0.000 0.491 25 c N 3.318 121.889 118.600 -0.049 0.000 2.383 25 c HA 0.406 4.973 4.570 -0.004 0.000 0.330 25 c C -0.967 173.305 174.090 0.303 0.000 1.168 25 c CA -0.813 55.572 56.329 0.093 0.000 1.374 25 c CB -1.130 41.413 42.510 0.056 0.000 2.014 25 c HN 0.747 nan 8.230 nan 0.000 0.439 26 Y N 6.721 127.174 120.300 0.254 0.000 2.385 26 Y HA 0.579 5.126 4.550 -0.004 0.000 0.341 26 Y C 0.037 176.113 175.900 0.292 0.000 0.965 26 Y CA -0.529 57.772 58.100 0.337 0.000 1.180 26 Y CB 0.974 39.700 38.460 0.443 0.000 1.139 26 Y HN 0.658 nan 8.280 nan 0.000 0.502 27 V N 3.650 123.545 119.914 -0.031 0.000 2.417 27 V HA 0.860 4.978 4.120 -0.004 0.000 0.291 27 V C -0.567 175.537 176.094 0.018 0.000 1.024 27 V CA -0.295 61.989 62.300 -0.028 0.000 0.861 27 V CB 0.844 32.628 31.823 -0.064 0.000 0.985 27 V HN 0.778 nan 8.190 nan 0.000 0.436 28 S N 1.937 117.674 115.700 0.062 0.000 2.671 28 S HA 0.870 5.337 4.470 -0.004 0.000 0.277 28 S C 0.686 175.425 174.600 0.232 0.000 1.165 28 S CA -0.084 58.193 58.200 0.127 0.000 0.822 28 S CB 1.244 64.345 63.200 -0.164 0.000 1.150 28 S HN 2.598 nan 8.310 nan 0.000 0.479 29 G N 0.266 109.142 108.800 0.128 0.000 2.153 29 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.252 29 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.252 29 G C -0.205 174.781 174.900 0.144 0.000 0.994 29 G CA 0.681 45.841 45.100 0.100 0.000 0.698 29 G HN 1.604 nan 8.290 nan 0.000 0.521 30 F N -0.776 119.234 119.950 0.100 0.000 2.440 30 F HA 0.906 5.431 4.527 -0.003 0.000 0.328 30 F C 0.070 176.065 175.800 0.324 0.000 1.070 30 F CA -1.709 56.333 58.000 0.070 0.000 1.011 30 F CB 1.478 40.358 39.000 -0.199 0.000 1.226 30 F HN 0.172 nan 8.300 nan 0.000 0.491 31 H N 1.648 120.971 119.070 0.421 0.000 3.129 31 H HA 0.314 4.867 4.556 -0.005 0.000 0.342 31 H C -3.012 172.616 175.328 0.499 0.000 1.092 31 H CA -1.443 54.879 56.048 0.458 0.000 1.310 31 H CB 3.062 32.953 29.762 0.215 0.000 1.932 31 H HN 0.498 nan 8.280 nan 0.000 0.507 32 P HA 0.042 nan 4.420 nan 0.000 0.286 32 P C 0.647 178.062 177.300 0.193 0.000 1.293 32 P CA -0.108 63.090 63.100 0.163 0.000 0.770 32 P CB 0.938 32.705 31.700 0.111 0.000 1.206 33 S N -2.567 112.995 115.700 -0.230 0.000 2.470 33 S HA -0.046 4.422 4.470 -0.004 0.000 0.225 33 S C 0.711 175.314 174.600 0.005 0.000 1.006 33 S CA 0.258 58.188 58.200 -0.450 0.000 0.934 33 S CB -1.009 61.406 63.200 -1.309 0.000 0.778 33 S HN 0.450 nan 8.310 nan 0.000 0.517 34 D N 1.285 121.663 120.400 -0.037 0.000 2.487 34 D HA 0.347 4.985 4.640 -0.004 0.000 0.243 34 D C -0.513 175.785 176.300 -0.004 0.000 1.154 34 D CA 0.478 54.451 54.000 -0.045 0.000 0.876 34 D CB 0.113 40.861 40.800 -0.088 0.000 1.161 34 D HN 0.464 nan 8.370 nan 0.000 0.478 35 I N 1.966 122.509 120.570 -0.045 0.000 2.908 35 I HA 0.219 4.387 4.170 -0.004 0.000 0.300 35 I C -1.605 174.430 176.117 -0.138 0.000 1.385 35 I CA -0.692 60.548 61.300 -0.101 0.000 1.004 35 I CB 1.851 39.663 38.000 -0.315 0.000 1.309 35 I HN 0.181 nan 8.210 nan 0.000 0.449 36 E N 5.557 125.655 120.200 -0.170 0.000 2.155 36 E HA 0.492 4.839 4.350 -0.004 0.000 0.264 36 E C -1.492 174.934 176.600 -0.291 0.000 0.886 36 E CA -0.407 55.884 56.400 -0.181 0.000 0.752 36 E CB 2.351 31.979 29.700 -0.120 0.000 1.133 36 E HN 0.307 nan 8.360 nan 0.000 0.414 37 V N 3.959 123.609 119.914 -0.440 0.000 2.482 37 V HA 0.319 4.436 4.120 -0.004 0.000 0.295 37 V C -0.516 175.305 176.094 -0.454 0.000 1.026 37 V CA -0.870 61.042 62.300 -0.647 0.000 0.856 37 V CB 1.925 32.914 31.823 -1.391 0.000 1.001 37 V HN 0.459 nan 8.190 nan 0.000 0.424 38 D N 4.160 124.408 120.400 -0.255 0.000 2.342 38 D HA 0.625 5.262 4.640 -0.004 0.000 0.243 38 D C -0.586 175.656 176.300 -0.096 0.000 1.019 38 D CA -0.347 53.574 54.000 -0.131 0.000 0.864 38 D CB 3.000 43.751 40.800 -0.082 0.000 1.315 38 D HN 0.296 nan 8.370 nan 0.000 0.468 39 L N 1.497 122.691 121.223 -0.048 0.000 2.309 39 L HA 0.487 4.825 4.340 -0.004 0.000 0.282 39 L C -0.293 176.580 176.870 0.006 0.000 1.036 39 L CA -0.698 54.128 54.840 -0.024 0.000 0.806 39 L CB 1.058 43.097 42.059 -0.033 0.000 1.220 39 L HN 0.103 nan 8.230 nan 0.000 0.429 40 L N 3.476 124.717 121.223 0.030 0.000 2.346 40 L HA 0.563 4.901 4.340 -0.004 0.000 0.274 40 L C -0.381 176.502 176.870 0.023 0.000 1.007 40 L CA -0.692 54.159 54.840 0.019 0.000 0.818 40 L CB 2.091 44.151 42.059 0.002 0.000 1.284 40 L HN 0.516 nan 8.230 nan 0.000 0.424 41 K N 3.106 123.476 120.400 -0.051 0.000 2.394 41 K HA 0.285 4.603 4.320 -0.004 0.000 0.260 41 K C -0.420 176.063 176.600 -0.194 0.000 0.967 41 K CA -0.491 55.644 56.287 -0.254 0.000 0.855 41 K CB 0.729 33.129 32.500 -0.168 0.000 1.101 41 K HN 0.654 nan 8.250 nan 0.000 0.433 42 N N 3.316 121.878 118.700 -0.230 0.000 2.714 42 N HA -0.224 4.513 4.740 -0.004 0.000 0.252 42 N C 0.537 176.005 175.510 -0.069 0.000 1.014 42 N CA 1.465 54.440 53.050 -0.125 0.000 0.735 42 N CB -1.252 37.170 38.487 -0.108 0.000 0.924 42 N HN 1.118 nan 8.380 nan 0.000 0.540 43 G N -1.492 107.275 108.800 -0.054 0.000 2.205 43 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.261 43 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.261 43 G C -0.212 174.672 174.900 -0.027 0.000 0.980 43 G CA 0.642 45.724 45.100 -0.030 0.000 0.632 43 G HN 0.444 nan 8.290 nan 0.000 0.533 44 E N 0.320 120.500 120.200 -0.033 0.000 2.179 44 E HA 0.381 4.729 4.350 -0.004 0.000 0.275 44 E C 0.513 177.103 176.600 -0.017 0.000 0.945 44 E CA -0.918 55.468 56.400 -0.024 0.000 0.792 44 E CB 1.254 30.940 29.700 -0.024 0.000 1.125 44 E HN 0.427 nan 8.360 nan 0.000 0.397 45 R N 3.442 123.934 120.500 -0.012 0.000 2.458 45 R HA 0.061 4.398 4.340 -0.004 0.000 0.303 45 R C 0.050 176.352 176.300 0.002 0.000 1.013 45 R CA -0.107 55.988 56.100 -0.008 0.000 1.026 45 R CB -0.034 30.259 30.300 -0.012 0.000 0.948 45 R HN 0.489 nan 8.270 nan 0.000 0.417 46 I N 5.100 125.677 120.570 0.012 0.000 2.618 46 I HA -0.115 4.052 4.170 -0.004 0.000 0.284 46 I C 1.461 177.585 176.117 0.012 0.000 1.146 46 I CA 0.391 61.706 61.300 0.024 0.000 1.425 46 I CB 0.974 38.999 38.000 0.041 0.000 1.383 46 I HN 0.740 nan 8.210 nan 0.000 0.562 47 E N 4.533 124.740 120.200 0.012 0.000 2.028 47 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 47 E C 0.766 177.368 176.600 0.002 0.000 0.988 47 E CA 1.054 57.458 56.400 0.006 0.000 0.799 47 E CB 0.113 29.817 29.700 0.006 0.000 0.755 47 E HN 0.413 nan 8.360 nan 0.000 0.447 48 K N 1.541 121.940 120.400 -0.001 0.000 2.292 48 K HA 0.281 4.598 4.320 -0.004 0.000 0.270 48 K C -1.564 175.018 176.600 -0.030 0.000 1.062 48 K CA -0.154 56.124 56.287 -0.013 0.000 0.916 48 K CB 0.968 33.462 32.500 -0.010 0.000 1.166 48 K HN -0.157 nan 8.250 nan 0.000 0.458 49 V N 3.459 123.349 119.914 -0.041 0.000 2.577 49 V HA 0.278 4.396 4.120 -0.004 0.000 0.303 49 V C -0.502 175.499 176.094 -0.155 0.000 1.042 49 V CA -0.857 61.400 62.300 -0.071 0.000 0.872 49 V CB 1.748 33.590 31.823 0.031 0.000 0.998 49 V HN 0.794 nan 8.190 nan 0.000 0.423 50 E N 3.559 123.483 120.200 -0.460 0.000 2.281 50 E HA 0.681 5.029 4.350 -0.004 0.000 0.257 50 E C -0.950 175.205 176.600 -0.741 0.000 0.971 50 E CA -0.515 55.508 56.400 -0.629 0.000 0.839 50 E CB 1.568 30.872 29.700 -0.661 0.000 1.238 50 E HN 0.881 nan 8.360 nan 0.000 0.412 51 H N -1.228 117.547 119.070 -0.491 0.000 3.012 51 H HA 0.451 5.004 4.556 -0.004 0.000 0.367 51 H C -0.798 174.469 175.328 -0.101 0.000 1.211 51 H CA -0.716 55.061 56.048 -0.453 0.000 1.139 51 H CB 0.675 29.763 29.762 -1.122 0.000 1.838 51 H HN 0.563 nan 8.280 nan 0.000 0.550 52 S N 1.283 117.066 115.700 0.138 0.000 2.596 52 S HA 0.013 4.481 4.470 -0.004 0.000 0.260 52 S C -0.125 174.542 174.600 0.111 0.000 1.336 52 S CA -0.557 57.723 58.200 0.133 0.000 0.993 52 S CB 0.379 63.680 63.200 0.168 0.000 0.923 52 S HN 0.593 nan 8.310 nan 0.000 0.567 53 D N 1.074 121.515 120.400 0.068 0.000 2.348 53 D HA 0.200 4.837 4.640 -0.004 0.000 0.253 53 D C 0.092 176.402 176.300 0.017 0.000 1.161 53 D CA -0.356 53.673 54.000 0.049 0.000 0.876 53 D CB 0.560 41.373 40.800 0.022 0.000 1.160 53 D HN 0.487 nan 8.370 nan 0.000 0.459 54 L N 2.399 123.633 121.223 0.020 0.000 2.667 54 L HA -0.030 4.307 4.340 -0.004 0.000 0.278 54 L C 0.266 177.105 176.870 -0.052 0.000 1.217 54 L CA 1.081 55.914 54.840 -0.012 0.000 0.935 54 L CB 0.012 42.064 42.059 -0.011 0.000 1.193 54 L HN 0.272 nan 8.230 nan 0.000 0.493 55 S N 3.690 119.245 115.700 -0.241 0.000 2.732 55 S HA 0.905 5.373 4.470 -0.004 0.000 0.293 55 S C -1.116 173.253 174.600 -0.385 0.000 1.159 55 S CA -0.443 57.503 58.200 -0.423 0.000 0.847 55 S CB 0.984 63.808 63.200 -0.626 0.000 1.169 55 S HN 0.527 nan 8.310 nan 0.000 0.501 56 F N -0.762 119.035 119.950 -0.254 0.000 2.645 56 F HA 0.816 5.342 4.527 -0.002 0.000 0.310 56 F C -0.295 175.565 175.800 0.101 0.000 1.102 56 F CA -0.915 57.011 58.000 -0.124 0.000 0.952 56 F CB 0.796 39.616 39.000 -0.301 0.000 1.326 56 F HN 0.382 nan 8.300 nan 0.000 0.456 57 S N 0.568 116.468 115.700 0.334 0.000 2.694 57 S HA 0.333 4.800 4.470 -0.004 0.000 0.278 57 S C 0.933 175.523 174.600 -0.018 0.000 1.152 57 S CA -0.900 57.389 58.200 0.148 0.000 1.010 57 S CB 1.216 64.474 63.200 0.097 0.000 1.104 57 S HN 0.706 nan 8.310 nan 0.000 0.547 58 K N 0.910 121.234 120.400 -0.127 0.000 2.152 58 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 58 K C 0.849 177.181 176.600 -0.447 0.000 1.048 58 K CA 1.580 57.695 56.287 -0.286 0.000 0.933 58 K CB -0.270 32.119 32.500 -0.185 0.000 0.721 58 K HN 0.623 nan 8.250 nan 0.000 0.447 59 D N -1.695 118.552 120.400 -0.255 0.000 2.319 59 D HA -0.109 4.529 4.640 -0.004 0.000 0.230 59 D C -0.154 176.096 176.300 -0.084 0.000 1.094 59 D CA -0.119 53.774 54.000 -0.178 0.000 0.856 59 D CB -0.483 40.288 40.800 -0.047 0.000 0.915 59 D HN 0.344 nan 8.370 nan 0.000 0.517 60 W N 0.128 121.376 121.300 -0.086 0.000 1.828 60 W HA -0.292 4.366 4.660 -0.002 0.000 0.253 60 W C 0.421 176.700 176.519 -0.401 0.000 1.019 60 W CA 0.491 57.657 57.345 -0.298 0.000 0.447 60 W CB -2.428 26.812 29.460 -0.367 0.000 2.033 60 W HN 0.200 nan 8.180 nan 0.000 1.268 61 S N 0.460 116.123 115.700 -0.062 0.000 2.592 61 S HA 0.644 5.112 4.470 -0.004 0.000 0.271 61 S C -0.216 174.215 174.600 -0.283 0.000 1.326 61 S CA -0.631 57.477 58.200 -0.153 0.000 1.024 61 S CB 0.989 64.182 63.200 -0.011 0.000 0.921 61 S HN 0.089 nan 8.310 nan 0.000 0.527 62 F N 1.302 121.050 119.950 -0.338 0.000 2.380 62 F HA 0.606 5.131 4.527 -0.004 0.000 0.321 62 F C 0.089 175.602 175.800 -0.479 0.000 1.103 62 F CA -0.657 57.031 58.000 -0.520 0.000 1.067 62 F CB 1.116 39.493 39.000 -1.037 0.000 1.265 62 F HN 0.781 nan 8.300 nan 0.000 0.517 63 Y N -0.488 119.829 120.300 0.027 0.000 2.571 63 Y HA 0.829 5.376 4.550 -0.006 0.000 0.341 63 Y C -2.053 174.018 175.900 0.286 0.000 1.076 63 Y CA -1.784 56.400 58.100 0.140 0.000 1.029 63 Y CB 1.222 39.733 38.460 0.084 0.000 1.308 63 Y HN 0.463 nan 8.280 nan 0.000 0.461 64 L N 3.307 124.830 121.223 0.500 0.000 2.505 64 L HA 0.474 4.811 4.340 -0.004 0.000 0.259 64 L C -1.764 175.407 176.870 0.501 0.000 0.952 64 L CA -1.025 54.060 54.840 0.409 0.000 0.840 64 L CB 2.589 44.869 42.059 0.368 0.000 1.358 64 L HN 0.744 nan 8.230 nan 0.000 0.409 65 L N 2.576 124.061 121.223 0.436 0.000 2.287 65 L HA 0.526 4.864 4.340 -0.004 0.000 0.287 65 L C -1.361 175.695 176.870 0.310 0.000 1.022 65 L CA 0.079 55.197 54.840 0.462 0.000 0.814 65 L CB 0.912 43.200 42.059 0.382 0.000 1.217 65 L HN 0.286 nan 8.230 nan 0.000 0.420 66 Y N 5.444 125.916 120.300 0.287 0.000 2.387 66 Y HA 0.628 5.176 4.550 -0.003 0.000 0.336 66 Y C -0.649 175.358 175.900 0.178 0.000 1.067 66 Y CA -0.187 58.018 58.100 0.175 0.000 1.114 66 Y CB 1.578 40.078 38.460 0.066 0.000 1.208 66 Y HN 0.624 nan 8.280 nan 0.000 0.458 67 Y N -0.935 119.443 120.300 0.131 0.000 2.624 67 Y HA 0.762 5.310 4.550 -0.003 0.000 0.334 67 Y C -1.092 174.864 175.900 0.094 0.000 1.155 67 Y CA -1.174 56.963 58.100 0.061 0.000 1.046 67 Y CB 1.875 40.362 38.460 0.046 0.000 1.316 67 Y HN 0.508 nan 8.280 nan 0.000 0.457 68 T N 1.265 115.943 114.554 0.206 0.000 2.932 68 T HA 0.199 4.547 4.350 -0.004 0.000 0.318 68 T C -1.630 173.079 174.700 0.015 0.000 1.265 68 T CA -0.689 61.469 62.100 0.097 0.000 1.036 68 T CB 1.586 70.437 68.868 -0.028 0.000 1.209 68 T HN 0.881 nan 8.240 nan 0.000 0.484 69 E N 3.345 123.435 120.200 -0.182 0.000 2.413 69 E HA 0.330 4.677 4.350 -0.004 0.000 0.263 69 E C -0.867 175.660 176.600 -0.122 0.000 1.015 69 E CA 0.124 56.214 56.400 -0.516 0.000 0.916 69 E CB 0.254 29.647 29.700 -0.512 0.000 0.947 69 E HN 0.565 nan 8.360 nan 0.000 0.440 70 F N -0.250 119.449 119.950 -0.419 0.000 2.668 70 F HA 0.494 5.018 4.527 -0.004 0.000 0.309 70 F C -1.200 174.428 175.800 -0.286 0.000 1.117 70 F CA -0.942 56.857 58.000 -0.334 0.000 0.951 70 F CB 1.692 40.377 39.000 -0.524 0.000 1.323 70 F HN 0.058 nan 8.300 nan 0.000 0.451 71 T N 3.571 117.870 114.554 -0.425 0.000 2.991 71 T HA 0.354 4.701 4.350 -0.004 0.000 0.347 71 T C -2.724 171.718 174.700 -0.430 0.000 1.122 71 T CA -1.178 60.644 62.100 -0.463 0.000 1.062 71 T CB 0.972 69.722 68.868 -0.197 0.000 1.043 71 T HN 0.384 nan 8.240 nan 0.000 0.491 72 P HA 0.292 nan 4.420 nan 0.000 0.270 72 P C -0.106 177.202 177.300 0.014 0.000 1.223 72 P CA -0.121 62.829 63.100 -0.249 0.000 0.785 72 P CB 0.700 32.275 31.700 -0.208 0.000 0.923 73 T N -3.080 111.582 114.554 0.181 0.000 2.804 73 T HA 0.301 4.648 4.350 -0.004 0.000 0.290 73 T C 1.109 175.904 174.700 0.157 0.000 1.099 73 T CA -0.709 61.468 62.100 0.128 0.000 1.011 73 T CB 1.168 70.101 68.868 0.108 0.000 1.291 73 T HN 0.364 nan 8.240 nan 0.000 0.523 74 E N 0.878 121.138 120.200 0.101 0.000 2.110 74 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 74 E C 1.687 178.343 176.600 0.093 0.000 0.988 74 E CA 0.944 57.396 56.400 0.087 0.000 0.804 74 E CB -0.142 29.590 29.700 0.053 0.000 0.745 74 E HN 0.637 nan 8.360 nan 0.000 0.458 75 K N 0.772 121.225 120.400 0.089 0.000 2.308 75 K HA 0.098 4.416 4.320 -0.004 0.000 0.197 75 K C -0.047 176.595 176.600 0.070 0.000 1.049 75 K CA 0.287 56.614 56.287 0.066 0.000 0.991 75 K CB -0.025 32.500 32.500 0.042 0.000 0.836 75 K HN -0.039 nan 8.250 nan 0.000 0.500 76 D N 3.291 123.753 120.400 0.102 0.000 2.390 76 D HA 0.077 4.715 4.640 -0.004 0.000 0.249 76 D C -0.229 176.099 176.300 0.047 0.000 1.144 76 D CA 0.459 54.476 54.000 0.028 0.000 0.880 76 D CB 0.904 41.737 40.800 0.054 0.000 1.182 76 D HN 0.082 nan 8.370 nan 0.000 0.451 77 E N 2.273 122.405 120.200 -0.112 0.000 2.175 77 E HA 0.295 4.643 4.350 -0.004 0.000 0.278 77 E C -0.578 175.905 176.600 -0.196 0.000 0.969 77 E CA -0.580 55.818 56.400 -0.004 0.000 0.796 77 E CB 1.107 30.817 29.700 0.017 0.000 1.104 77 E HN 0.341 nan 8.360 nan 0.000 0.395 78 Y N 0.305 120.779 120.300 0.290 0.000 2.468 78 Y HA 0.669 5.217 4.550 -0.004 0.000 0.342 78 Y C 0.291 176.306 175.900 0.192 0.000 1.021 78 Y CA -0.773 57.449 58.100 0.205 0.000 1.079 78 Y CB 2.219 40.767 38.460 0.147 0.000 1.226 78 Y HN 0.632 nan 8.280 nan 0.000 0.460 79 A N 0.551 123.510 122.820 0.231 0.000 2.602 79 A HA 0.691 5.008 4.320 -0.004 0.000 0.290 79 A C -1.863 175.770 177.584 0.082 0.000 1.114 79 A CA -0.747 51.385 52.037 0.157 0.000 0.683 79 A CB 1.143 20.202 19.000 0.098 0.000 1.281 79 A HN 0.830 nan 8.150 nan 0.000 0.416 80 c N 0.594 119.227 118.600 0.056 0.000 2.379 80 c HA 0.840 5.407 4.570 -0.004 0.000 0.323 80 c C -0.082 173.994 174.090 -0.024 0.000 1.262 80 c CA -0.465 55.862 56.329 -0.002 0.000 1.581 80 c CB 0.463 42.973 42.510 0.001 0.000 2.221 80 c HN 0.869 nan 8.230 nan 0.000 0.497 81 R N 4.763 125.225 120.500 -0.064 0.000 2.393 81 R HA 0.738 5.076 4.340 -0.004 0.000 0.315 81 R C -1.679 174.549 176.300 -0.121 0.000 0.952 81 R CA -0.318 55.740 56.100 -0.070 0.000 0.842 81 R CB 1.338 31.604 30.300 -0.055 0.000 1.163 81 R HN 0.669 nan 8.270 nan 0.000 0.450 82 V N 4.410 124.257 119.914 -0.111 0.000 2.448 82 V HA 0.408 4.525 4.120 -0.004 0.000 0.295 82 V C -0.478 175.556 176.094 -0.101 0.000 1.025 82 V CA -0.962 61.249 62.300 -0.148 0.000 0.859 82 V CB 1.664 33.390 31.823 -0.162 0.000 0.988 82 V HN 0.715 nan 8.190 nan 0.000 0.431 83 N N 2.224 120.862 118.700 -0.104 0.000 2.292 83 N HA 0.568 5.306 4.740 -0.004 0.000 0.303 83 N C -1.295 174.208 175.510 -0.011 0.000 1.140 83 N CA -0.446 52.574 53.050 -0.051 0.000 0.788 83 N CB 1.932 40.389 38.487 -0.051 0.000 1.361 83 N HN 0.923 nan 8.380 nan 0.000 0.489 84 H N 1.093 120.104 119.070 -0.098 0.000 3.042 84 H HA 0.151 4.704 4.556 -0.004 0.000 0.346 84 H C -0.012 175.297 175.328 -0.032 0.000 1.294 84 H CA -0.473 55.524 56.048 -0.085 0.000 1.141 84 H CB 1.502 31.204 29.762 -0.100 0.000 1.872 84 H HN 0.267 nan 8.280 nan 0.000 0.541 85 V N 2.748 122.386 119.914 -0.460 0.000 2.469 85 V HA -0.229 3.888 4.120 -0.004 0.000 0.251 85 V C 2.136 178.220 176.094 -0.016 0.000 1.064 85 V CA 3.207 65.384 62.300 -0.205 0.000 1.066 85 V CB -0.674 31.010 31.823 -0.232 0.000 0.667 85 V HN 0.905 nan 8.190 nan 0.000 0.461 86 T N -1.957 112.695 114.554 0.163 0.000 3.035 86 T HA 0.108 4.456 4.350 -0.004 0.000 0.268 86 T C 0.650 175.424 174.700 0.124 0.000 1.109 86 T CA 0.350 62.569 62.100 0.198 0.000 1.119 86 T CB -0.426 68.626 68.868 0.305 0.000 0.900 86 T HN 0.383 nan 8.240 nan 0.000 0.503 87 L N 1.749 123.037 121.223 0.109 0.000 2.275 87 L HA 0.378 4.716 4.340 -0.004 0.000 0.288 87 L C 1.412 178.300 176.870 0.030 0.000 1.046 87 L CA -0.687 54.188 54.840 0.059 0.000 0.805 87 L CB 1.526 43.614 42.059 0.047 0.000 1.193 87 L HN 0.043 nan 8.230 nan 0.000 0.426 88 S N 1.427 117.140 115.700 0.022 0.000 2.383 88 S HA -0.126 4.341 4.470 -0.004 0.000 0.229 88 S C 0.543 175.145 174.600 0.004 0.000 1.030 88 S CA 1.155 59.362 58.200 0.012 0.000 1.002 88 S CB -0.153 63.054 63.200 0.011 0.000 0.829 88 S HN 0.755 nan 8.310 nan 0.000 0.467 89 Q N -0.670 119.131 119.800 0.003 0.000 2.590 89 Q HA 0.453 4.791 4.340 -0.004 0.000 0.295 89 Q C -3.620 172.375 176.000 -0.008 0.000 0.973 89 Q CA -2.440 53.360 55.803 -0.005 0.000 0.768 89 Q CB -0.043 28.692 28.738 -0.005 0.000 1.479 89 Q HN -0.110 nan 8.270 nan 0.000 0.419 90 P HA 0.070 nan 4.420 nan 0.000 0.265 90 P C -0.835 176.454 177.300 -0.018 0.000 1.187 90 P CA 0.244 63.329 63.100 -0.025 0.000 0.766 90 P CB 0.429 32.110 31.700 -0.031 0.000 0.820 91 K N 3.662 124.048 120.400 -0.023 0.000 2.235 91 K HA 0.433 4.751 4.320 -0.004 0.000 0.266 91 K C -0.798 175.793 176.600 -0.016 0.000 0.980 91 K CA -0.529 55.750 56.287 -0.015 0.000 0.849 91 K CB 0.492 32.984 32.500 -0.013 0.000 1.098 91 K HN 0.394 nan 8.250 nan 0.000 0.445 92 I N 4.490 125.058 120.570 -0.002 0.000 2.354 92 I HA 0.257 4.425 4.170 -0.004 0.000 0.292 92 I C -0.682 175.450 176.117 0.025 0.000 0.989 92 I CA -1.219 60.085 61.300 0.007 0.000 1.188 92 I CB 1.938 39.943 38.000 0.008 0.000 1.342 92 I HN 0.253 nan 8.210 nan 0.000 0.457 93 V N 6.505 126.443 119.914 0.040 0.000 2.378 93 V HA 0.274 4.392 4.120 -0.004 0.000 0.288 93 V C 0.045 176.200 176.094 0.103 0.000 1.016 93 V CA -0.990 61.350 62.300 0.067 0.000 0.840 93 V CB 1.457 33.325 31.823 0.075 0.000 0.994 93 V HN 0.658 nan 8.190 nan 0.000 0.431 94 K N 3.423 123.886 120.400 0.104 0.000 2.350 94 K HA 0.130 4.448 4.320 -0.004 0.000 0.279 94 K C -0.391 176.339 176.600 0.216 0.000 1.027 94 K CA -0.300 56.074 56.287 0.145 0.000 0.969 94 K CB 0.962 33.519 32.500 0.095 0.000 0.954 94 K HN 0.682 nan 8.250 nan 0.000 0.474 95 W N 4.160 125.522 121.300 0.104 0.000 2.303 95 W HA 0.034 4.691 4.660 -0.004 0.000 0.318 95 W C -0.490 176.108 176.519 0.132 0.000 1.362 95 W CA 0.034 57.451 57.345 0.120 0.000 1.234 95 W CB 0.438 29.978 29.460 0.134 0.000 1.248 95 W HN 0.462 nan 8.180 nan 0.000 0.546 96 D N 5.674 125.751 120.400 -0.538 0.000 2.549 96 D HA 0.164 4.801 4.640 -0.004 0.000 0.251 96 D C 1.209 176.995 176.300 -0.857 0.000 1.153 96 D CA -0.633 53.006 54.000 -0.601 0.000 0.861 96 D CB 1.292 41.959 40.800 -0.221 0.000 1.207 96 D HN 0.666 nan 8.370 nan 0.000 0.543 97 R N 2.151 122.029 120.500 -1.036 0.000 2.293 97 R HA -0.031 4.307 4.340 -0.004 0.000 0.219 97 R C -0.193 176.007 176.300 -0.167 0.000 1.091 97 R CA 0.800 56.541 56.100 -0.598 0.000 1.004 97 R CB 0.075 30.123 30.300 -0.420 0.000 0.865 97 R HN 0.168 nan 8.270 nan 0.000 0.469 98 D N 0.194 120.493 120.400 -0.169 0.000 2.339 98 D HA 0.184 4.822 4.640 -0.004 0.000 0.217 98 D C 0.512 176.796 176.300 -0.027 0.000 1.050 98 D CA 0.580 54.540 54.000 -0.066 0.000 0.856 98 D CB 0.320 41.080 40.800 -0.067 0.000 0.922 98 D HN 0.296 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.589 119.600 -0.018 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.319 55.300 0.032 0.000 0.988 99 M CB 0.000 32.615 32.600 0.024 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411