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 3m86_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPHMXXXXXX XXXXXXXXXX XAIHILTEKE DHATLHISFN DLIKIQLRTN DATA SEQUENCE PSTGYAWNIE YPTDTFSLSQ DTIKAEPHPS GMVGFPSIRE IQLKPLKVGT DATA SEQUENCE TTIKLGYSRP WEKGKEPLRS LTYSVVIR 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 -4 G C 0.000 174.918 174.900 0.029 0.000 0.946 -4 G CA 0.000 45.115 45.100 0.025 0.000 0.502 -3 P HA 0.468 nan 4.420 nan 0.000 0.284 -3 P C 0.629 177.970 177.300 0.068 0.000 1.287 -3 P CA -0.504 62.624 63.100 0.047 0.000 0.824 -3 P CB 1.563 33.282 31.700 0.031 0.000 1.180 -2 H N 0.024 119.092 119.070 -0.003 0.000 2.319 -2 H HA -0.063 4.487 4.556 -0.010 0.000 0.297 -2 H C 1.049 176.379 175.328 0.002 0.000 1.097 -2 H CA 2.338 58.384 56.048 -0.003 0.000 1.285 -2 H CB 0.085 29.840 29.762 -0.011 0.000 1.368 -2 H HN 0.527 nan 8.280 nan 0.000 0.495 18 I N 3.241 123.636 120.570 -0.292 0.000 2.339 18 I HA 0.383 4.546 4.170 -0.010 0.000 0.290 18 I C -0.470 175.445 176.117 -0.336 0.000 0.994 18 I CA -0.408 60.768 61.300 -0.208 0.000 1.191 18 I CB 1.399 39.334 38.000 -0.108 0.000 1.343 18 I HN 0.597 nan 8.210 nan 0.000 0.458 19 H N 7.117 126.152 119.070 -0.059 0.000 2.476 19 H HA 0.493 5.043 4.556 -0.011 0.000 0.328 19 H C -0.486 174.769 175.328 -0.122 0.000 1.073 19 H CA -0.561 55.440 56.048 -0.079 0.000 1.229 19 H CB 2.027 31.743 29.762 -0.076 0.000 1.432 19 H HN 0.391 nan 8.280 nan 0.000 0.477 20 I N 4.825 125.375 120.570 -0.033 0.000 2.331 20 I HA 0.178 4.342 4.170 -0.010 0.000 0.292 20 I C -0.141 175.892 176.117 -0.140 0.000 0.998 20 I CA -0.352 60.892 61.300 -0.093 0.000 1.267 20 I CB 1.105 39.055 38.000 -0.083 0.000 1.386 20 I HN 0.267 nan 8.210 nan 0.000 0.476 21 L N 6.246 127.331 121.223 -0.230 0.000 2.346 21 L HA 0.597 4.930 4.340 -0.010 0.000 0.276 21 L C 0.226 176.957 176.870 -0.232 0.000 1.006 21 L CA -0.402 54.235 54.840 -0.338 0.000 0.817 21 L CB 2.117 43.713 42.059 -0.772 0.000 1.272 21 L HN 0.652 nan 8.230 nan 0.000 0.421 22 T N -2.287 112.190 114.554 -0.128 0.000 2.724 22 T HA 0.332 4.676 4.350 -0.010 0.000 0.274 22 T C 0.707 175.401 174.700 -0.010 0.000 0.984 22 T CA -0.627 61.421 62.100 -0.087 0.000 1.024 22 T CB 1.429 70.251 68.868 -0.077 0.000 1.320 22 T HN 0.485 nan 8.240 nan 0.000 0.555 23 E N 0.226 120.387 120.200 -0.065 0.000 2.160 23 E HA -0.067 4.277 4.350 -0.010 0.000 0.195 23 E C 1.859 178.460 176.600 0.001 0.000 0.991 23 E CA 1.280 57.652 56.400 -0.047 0.000 0.810 23 E CB -0.232 29.445 29.700 -0.039 0.000 0.742 23 E HN 0.571 nan 8.360 nan 0.000 0.466 24 K N 0.308 120.712 120.400 0.007 0.000 2.365 24 K HA -0.079 4.235 4.320 -0.010 0.000 0.199 24 K C 0.822 177.451 176.600 0.049 0.000 1.045 24 K CA 0.794 57.092 56.287 0.019 0.000 0.962 24 K CB 0.135 32.639 32.500 0.006 0.000 0.759 24 K HN 0.034 nan 8.250 nan 0.000 0.469 25 E N 1.086 121.341 120.200 0.091 0.000 2.419 25 E HA -0.001 4.343 4.350 -0.010 0.000 0.190 25 E C -0.686 176.060 176.600 0.244 0.000 1.040 25 E CA -0.078 56.412 56.400 0.150 0.000 0.900 25 E CB -0.063 29.693 29.700 0.093 0.000 1.054 25 E HN 0.122 nan 8.360 nan 0.000 0.462 26 D N 0.440 120.889 120.400 0.082 0.000 2.583 26 D HA -0.157 4.477 4.640 -0.010 0.000 0.232 26 D C 0.269 176.528 176.300 -0.069 0.000 1.128 26 D CA 0.936 54.831 54.000 -0.175 0.000 0.859 26 D CB 0.244 40.907 40.800 -0.229 0.000 1.169 26 D HN 0.242 nan 8.370 nan 0.000 0.481 27 H N -0.373 118.683 119.070 -0.023 0.000 3.415 27 H HA -0.187 4.363 4.556 -0.010 0.000 0.213 27 H C 0.213 175.584 175.328 0.072 0.000 1.091 27 H CA 0.863 56.920 56.048 0.016 0.000 1.182 27 H CB -1.937 27.829 29.762 0.007 0.000 1.160 27 H HN 0.492 nan 8.280 nan 0.000 0.319 28 A N 1.064 124.012 122.820 0.213 0.000 2.425 28 A HA 0.459 4.772 4.320 -0.010 0.000 0.242 28 A C 0.704 178.375 177.584 0.145 0.000 1.077 28 A CA 0.708 52.846 52.037 0.168 0.000 0.781 28 A CB 0.449 19.537 19.000 0.147 0.000 1.020 28 A HN 0.237 nan 8.150 nan 0.000 0.494 29 T N 1.967 116.582 114.554 0.101 0.000 2.779 29 T HA 0.491 4.834 4.350 -0.010 0.000 0.280 29 T C -0.835 173.895 174.700 0.049 0.000 0.987 29 T CA -0.133 62.006 62.100 0.064 0.000 0.966 29 T CB 0.764 69.677 68.868 0.075 0.000 0.933 29 T HN 0.457 nan 8.240 nan 0.000 0.442 30 L N 4.261 125.460 121.223 -0.039 0.000 2.313 30 L HA 0.420 4.754 4.340 -0.010 0.000 0.283 30 L C -0.580 176.190 176.870 -0.166 0.000 1.013 30 L CA -0.448 54.347 54.840 -0.075 0.000 0.816 30 L CB 0.911 42.877 42.059 -0.155 0.000 1.236 30 L HN 0.658 nan 8.230 nan 0.000 0.419 31 H N 6.506 125.515 119.070 -0.103 0.000 2.556 31 H HA 0.502 5.052 4.556 -0.010 0.000 0.310 31 H C -0.409 174.826 175.328 -0.154 0.000 1.057 31 H CA -0.350 55.645 56.048 -0.089 0.000 1.264 31 H CB 1.525 31.262 29.762 -0.042 0.000 1.404 31 H HN 0.656 nan 8.280 nan 0.000 0.462 32 I N -0.595 119.924 120.570 -0.086 0.000 3.108 32 I HA 0.535 4.699 4.170 -0.010 0.000 0.312 32 I C -0.057 176.081 176.117 0.035 0.000 1.095 32 I CA -0.943 60.297 61.300 -0.099 0.000 1.000 32 I CB 2.303 40.169 38.000 -0.222 0.000 1.229 32 I HN 0.303 nan 8.210 nan 0.000 0.454 33 S N 1.336 117.099 115.700 0.105 0.000 2.672 33 S HA 0.346 4.809 4.470 -0.010 0.000 0.276 33 S C 0.676 175.380 174.600 0.174 0.000 1.207 33 S CA -0.458 57.813 58.200 0.118 0.000 1.002 33 S CB 0.753 64.019 63.200 0.110 0.000 0.998 33 S HN 0.625 nan 8.310 nan 0.000 0.542 34 F N 2.817 122.760 119.950 -0.011 0.000 2.161 34 F HA -0.084 4.436 4.527 -0.011 0.000 0.300 34 F C 1.712 177.500 175.800 -0.020 0.000 1.089 34 F CA 1.923 59.907 58.000 -0.026 0.000 1.282 34 F CB -0.779 38.202 39.000 -0.032 0.000 1.010 34 F HN 0.779 nan 8.300 nan 0.000 0.485 35 N N -0.554 118.205 118.700 0.099 0.000 2.276 35 N HA -0.000 4.733 4.740 -0.010 0.000 0.212 35 N C -0.285 175.224 175.510 -0.002 0.000 1.127 35 N CA -0.074 52.944 53.050 -0.054 0.000 0.834 35 N CB -0.676 37.706 38.487 -0.175 0.000 1.014 35 N HN 0.051 nan 8.380 nan 0.000 0.491 36 D N 0.580 121.034 120.400 0.090 0.000 2.411 36 D HA 0.396 5.030 4.640 -0.010 0.000 0.251 36 D C -0.015 176.364 176.300 0.132 0.000 1.201 36 D CA -0.127 53.950 54.000 0.128 0.000 0.996 36 D CB 1.212 42.167 40.800 0.259 0.000 1.101 36 D HN 0.017 nan 8.370 nan 0.000 0.504 37 L N 0.499 121.804 121.223 0.136 0.000 2.388 37 L HA 0.497 4.831 4.340 -0.010 0.000 0.264 37 L C -0.573 176.362 176.870 0.108 0.000 0.998 37 L CA -0.794 54.102 54.840 0.094 0.000 0.817 37 L CB 1.990 44.066 42.059 0.029 0.000 1.338 37 L HN 0.151 nan 8.230 nan 0.000 0.414 38 I N 2.449 123.026 120.570 0.012 0.000 2.377 38 I HA 0.330 4.494 4.170 -0.010 0.000 0.293 38 I C -0.355 175.683 176.117 -0.132 0.000 0.987 38 I CA -0.527 60.728 61.300 -0.075 0.000 1.185 38 I CB 1.494 39.364 38.000 -0.218 0.000 1.341 38 I HN 0.404 nan 8.210 nan 0.000 0.455 39 K N 7.418 127.743 120.400 -0.125 0.000 2.507 39 K HA 0.547 4.860 4.320 -0.010 0.000 0.253 39 K C -0.975 175.519 176.600 -0.177 0.000 0.969 39 K CA -0.509 55.697 56.287 -0.136 0.000 0.908 39 K CB 1.869 34.311 32.500 -0.098 0.000 1.127 39 K HN 0.493 nan 8.250 nan 0.000 0.437 40 I N 3.281 123.730 120.570 -0.201 0.000 2.312 40 I HA 0.106 4.270 4.170 -0.010 0.000 0.291 40 I C -0.021 175.984 176.117 -0.187 0.000 1.031 40 I CA -0.214 60.953 61.300 -0.223 0.000 1.293 40 I CB 0.909 38.782 38.000 -0.212 0.000 1.403 40 I HN 0.345 nan 8.210 nan 0.000 0.484 41 Q N 7.637 127.327 119.800 -0.184 0.000 2.339 41 Q HA 0.633 4.966 4.340 -0.010 0.000 0.268 41 Q C -1.273 174.616 176.000 -0.186 0.000 1.027 41 Q CA -0.495 55.216 55.803 -0.154 0.000 0.759 41 Q CB 2.478 31.148 28.738 -0.114 0.000 1.244 41 Q HN 0.577 nan 8.270 nan 0.000 0.464 42 L N 1.493 122.586 121.223 -0.217 0.000 2.354 42 L HA 0.647 4.980 4.340 -0.010 0.000 0.264 42 L C -0.282 176.540 176.870 -0.081 0.000 1.008 42 L CA -1.367 53.309 54.840 -0.273 0.000 0.819 42 L CB 1.621 43.230 42.059 -0.750 0.000 1.339 42 L HN 0.342 nan 8.230 nan 0.000 0.420 43 R N 0.634 121.130 120.500 -0.006 0.000 2.500 43 R HA 0.682 5.016 4.340 -0.010 0.000 0.275 43 R C -0.279 176.141 176.300 0.199 0.000 1.051 43 R CA -0.386 55.735 56.100 0.036 0.000 1.088 43 R CB 1.414 31.681 30.300 -0.056 0.000 1.063 43 R HN 0.685 nan 8.270 nan 0.000 0.511 44 T N 0.210 114.857 114.554 0.154 0.000 2.853 44 T HA 0.319 4.663 4.350 -0.010 0.000 0.311 44 T C -1.502 173.320 174.700 0.203 0.000 1.307 44 T CA -0.745 61.523 62.100 0.280 0.000 1.019 44 T CB 1.152 70.301 68.868 0.469 0.000 1.264 44 T HN 0.477 nan 8.240 nan 0.000 0.497 45 N N 3.061 121.954 118.700 0.321 0.000 2.716 45 N HA 0.435 5.169 4.740 -0.010 0.000 0.253 45 N C -2.172 173.500 175.510 0.270 0.000 1.170 45 N CA -2.113 51.127 53.050 0.317 0.000 0.807 45 N CB 1.694 40.433 38.487 0.419 0.000 1.183 45 N HN 0.269 nan 8.380 nan 0.000 0.524 46 P HA -0.100 nan 4.420 nan 0.000 0.222 46 P C 1.160 178.525 177.300 0.110 0.000 1.147 46 P CA 0.968 64.151 63.100 0.137 0.000 0.790 46 P CB 0.175 31.944 31.700 0.115 0.000 0.780 47 S N -1.237 114.542 115.700 0.133 0.000 2.500 47 S HA -0.107 4.356 4.470 -0.010 0.000 0.239 47 S C 1.633 176.278 174.600 0.076 0.000 0.989 47 S CA 1.583 59.837 58.200 0.090 0.000 0.951 47 S CB -1.706 61.545 63.200 0.086 0.000 0.759 47 S HN 0.319 nan 8.310 nan 0.000 0.523 48 T N -3.808 110.816 114.554 0.116 0.000 3.060 48 T HA 0.528 4.872 4.350 -0.010 0.000 0.249 48 T C 1.630 176.351 174.700 0.035 0.000 1.079 48 T CA 0.617 62.794 62.100 0.128 0.000 1.013 48 T CB -0.073 68.959 68.868 0.273 0.000 0.975 48 T HN 1.112 nan 8.240 nan 0.000 0.518 49 G N 0.411 109.201 108.800 -0.017 0.000 2.199 49 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.254 49 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.254 49 G C -0.099 174.633 174.900 -0.279 0.000 0.982 49 G CA 0.010 45.024 45.100 -0.145 0.000 0.632 49 G HN 0.616 nan 8.290 nan 0.000 0.529 50 Y N 1.180 121.334 120.300 -0.243 0.000 2.301 50 Y HA 0.564 5.111 4.550 -0.005 0.000 0.328 50 Y C 0.753 176.361 175.900 -0.486 0.000 1.242 50 Y CA 0.598 58.371 58.100 -0.544 0.000 1.323 50 Y CB 1.496 39.335 38.460 -1.036 0.000 1.266 50 Y HN 0.669 nan 8.280 nan 0.000 0.527 51 A N 1.704 124.285 122.820 -0.397 0.000 2.606 51 A HA 0.561 4.874 4.320 -0.010 0.000 0.293 51 A C -2.109 175.405 177.584 -0.115 0.000 1.082 51 A CA -0.969 50.982 52.037 -0.144 0.000 0.685 51 A CB 0.516 19.513 19.000 -0.006 0.000 1.284 51 A HN 0.781 nan 8.150 nan 0.000 0.408 52 W N 1.178 122.597 121.300 0.199 0.000 2.266 52 W HA 0.500 5.155 4.660 -0.009 0.000 0.317 52 W C 0.477 177.063 176.519 0.111 0.000 1.310 52 W CA 0.573 58.042 57.345 0.207 0.000 1.207 52 W CB 0.945 30.524 29.460 0.198 0.000 1.199 52 W HN 0.753 nan 8.180 nan 0.000 0.544 53 N N 3.927 122.829 118.700 0.336 0.000 2.372 53 N HA 0.475 5.209 4.740 -0.010 0.000 0.291 53 N C -1.569 174.081 175.510 0.232 0.000 1.024 53 N CA -0.619 52.560 53.050 0.215 0.000 0.873 53 N CB 0.996 39.558 38.487 0.124 0.000 1.206 53 N HN 0.474 nan 8.380 nan 0.000 0.486 54 I N 1.324 122.015 120.570 0.202 0.000 2.441 54 I HA 0.598 4.761 4.170 -0.010 0.000 0.295 54 I C -0.436 175.794 176.117 0.187 0.000 0.994 54 I CA -0.414 61.011 61.300 0.210 0.000 1.144 54 I CB 1.275 39.413 38.000 0.230 0.000 1.314 54 I HN 0.625 nan 8.210 nan 0.000 0.445 55 E N 7.199 127.500 120.200 0.168 0.000 2.165 55 E HA 0.547 4.890 4.350 -0.010 0.000 0.266 55 E C -1.838 174.871 176.600 0.181 0.000 0.889 55 E CA -0.419 56.036 56.400 0.091 0.000 0.756 55 E CB 1.683 31.417 29.700 0.056 0.000 1.131 55 E HN 0.588 nan 8.360 nan 0.000 0.411 56 Y N -0.287 120.056 120.300 0.073 0.000 2.625 56 Y HA 0.781 5.325 4.550 -0.009 0.000 0.338 56 Y C -2.778 173.203 175.900 0.136 0.000 1.123 56 Y CA -3.186 54.983 58.100 0.113 0.000 1.046 56 Y CB 1.321 39.841 38.460 0.100 0.000 1.299 56 Y HN 0.316 nan 8.280 nan 0.000 0.464 57 P HA 0.104 nan 4.420 nan 0.000 0.275 57 P C 0.594 178.028 177.300 0.223 0.000 1.276 57 P CA -0.015 63.182 63.100 0.162 0.000 0.782 57 P CB 1.293 33.087 31.700 0.156 0.000 0.851 58 T N -1.093 113.479 114.554 0.030 0.000 3.085 58 T HA -0.128 4.216 4.350 -0.010 0.000 0.263 58 T C 1.070 175.842 174.700 0.119 0.000 1.127 58 T CA 0.847 63.004 62.100 0.095 0.000 1.103 58 T CB -0.465 68.382 68.868 -0.034 0.000 0.921 58 T HN 0.360 nan 8.240 nan 0.000 0.510 59 D N 0.967 121.408 120.400 0.069 0.000 2.317 59 D HA -0.030 4.604 4.640 -0.010 0.000 0.211 59 D C 1.434 177.748 176.300 0.023 0.000 0.966 59 D CA 0.687 54.712 54.000 0.041 0.000 0.876 59 D CB -0.578 40.230 40.800 0.013 0.000 0.927 59 D HN 0.423 nan 8.370 nan 0.000 0.519 60 T N -1.331 113.235 114.554 0.020 0.000 2.978 60 T HA 0.211 4.555 4.350 -0.010 0.000 0.248 60 T C -0.090 174.439 174.700 -0.285 0.000 1.018 60 T CA -0.010 61.996 62.100 -0.156 0.000 1.026 60 T CB 0.338 69.051 68.868 -0.259 0.000 1.032 60 T HN -0.035 nan 8.240 nan 0.000 0.485 61 F N 1.132 121.178 119.950 0.160 0.000 2.546 61 F HA 0.658 5.179 4.527 -0.011 0.000 0.320 61 F C 0.212 176.101 175.800 0.149 0.000 1.076 61 F CA -1.299 56.765 58.000 0.106 0.000 0.928 61 F CB 1.910 40.895 39.000 -0.025 0.000 1.189 61 F HN -0.178 nan 8.300 nan 0.000 0.465 62 S N 2.965 118.841 115.700 0.293 0.000 2.509 62 S HA 0.494 4.957 4.470 -0.010 0.000 0.297 62 S C -1.082 173.574 174.600 0.093 0.000 1.118 62 S CA -0.717 57.600 58.200 0.195 0.000 1.074 62 S CB 0.823 64.102 63.200 0.132 0.000 1.038 62 S HN 0.615 nan 8.310 nan 0.000 0.498 63 L N 5.607 126.885 121.223 0.090 0.000 2.407 63 L HA 0.293 4.627 4.340 -0.010 0.000 0.282 63 L C 1.232 178.114 176.870 0.020 0.000 1.110 63 L CA 0.416 55.262 54.840 0.010 0.000 0.863 63 L CB 0.311 42.422 42.059 0.087 0.000 1.207 63 L HN 1.004 nan 8.230 nan 0.000 0.454 64 S N 3.856 119.550 115.700 -0.009 0.000 2.425 64 S HA 0.041 4.505 4.470 -0.010 0.000 0.225 64 S C 0.649 175.248 174.600 -0.001 0.000 1.024 64 S CA 0.047 58.249 58.200 0.003 0.000 0.951 64 S CB 0.346 63.545 63.200 -0.001 0.000 0.796 64 S HN 0.760 nan 8.310 nan 0.000 0.498 65 Q N -0.214 119.577 119.800 -0.015 0.000 2.438 65 Q HA 0.416 4.750 4.340 -0.010 0.000 0.272 65 Q C -2.750 173.242 176.000 -0.014 0.000 0.994 65 Q CA -0.509 55.289 55.803 -0.009 0.000 0.887 65 Q CB 1.859 30.590 28.738 -0.012 0.000 1.432 65 Q HN 0.166 nan 8.270 nan 0.000 0.392 66 D N 1.458 121.861 120.400 0.004 0.000 2.863 66 D HA 0.559 5.193 4.640 -0.010 0.000 0.245 66 D C -1.628 174.683 176.300 0.019 0.000 1.211 66 D CA 0.069 54.076 54.000 0.011 0.000 0.888 66 D CB 2.240 43.059 40.800 0.032 0.000 1.483 66 D HN 0.478 nan 8.370 nan 0.000 0.533 67 T N 3.131 117.695 114.554 0.017 0.000 2.912 67 T HA 0.536 4.880 4.350 -0.010 0.000 0.299 67 T C -0.592 174.129 174.700 0.035 0.000 1.052 67 T CA -0.553 61.560 62.100 0.022 0.000 0.996 67 T CB 1.251 70.124 68.868 0.008 0.000 1.070 67 T HN 0.398 nan 8.240 nan 0.000 0.465 68 I N 2.378 122.974 120.570 0.044 0.000 2.465 68 I HA 0.679 4.843 4.170 -0.010 0.000 0.291 68 I C -0.990 175.153 176.117 0.043 0.000 1.014 68 I CA -0.693 60.641 61.300 0.057 0.000 1.093 68 I CB 1.308 39.356 38.000 0.080 0.000 1.267 68 I HN 0.466 nan 8.210 nan 0.000 0.431 69 K N 6.210 126.632 120.400 0.037 0.000 2.427 69 K HA 0.741 5.054 4.320 -0.010 0.000 0.252 69 K C -1.139 175.478 176.600 0.029 0.000 0.931 69 K CA -0.664 55.639 56.287 0.027 0.000 0.793 69 K CB 1.981 34.489 32.500 0.014 0.000 1.211 69 K HN 0.673 nan 8.250 nan 0.000 0.426 70 A N 3.080 125.919 122.820 0.031 0.000 2.450 70 A HA 0.145 4.459 4.320 -0.010 0.000 0.255 70 A C -0.319 177.276 177.584 0.018 0.000 1.096 70 A CA -0.126 51.932 52.037 0.035 0.000 0.778 70 A CB 0.320 19.347 19.000 0.045 0.000 1.031 70 A HN 0.849 nan 8.150 nan 0.000 0.494 71 E N 2.907 123.110 120.200 0.006 0.000 2.266 71 E HA 0.482 4.826 4.350 -0.010 0.000 0.277 71 E C -1.450 175.154 176.600 0.007 0.000 1.018 71 E CA -1.062 55.333 56.400 -0.009 0.000 0.840 71 E CB 1.733 31.407 29.700 -0.042 0.000 1.082 71 E HN 0.394 nan 8.360 nan 0.000 0.395 72 P HA -0.066 nan 4.420 nan 0.000 0.213 72 P C 0.194 177.507 177.300 0.021 0.000 1.170 72 P CA 2.585 65.694 63.100 0.014 0.000 0.893 72 P CB -0.306 31.398 31.700 0.007 0.000 0.784 73 H N -4.319 114.758 119.070 0.011 0.000 2.906 73 H HA 0.789 5.339 4.556 -0.010 0.000 0.337 73 H C -2.475 172.858 175.328 0.008 0.000 1.257 73 H CA -0.884 55.175 56.048 0.019 0.000 1.192 73 H CB 0.339 30.109 29.762 0.014 0.000 1.912 73 H HN 0.429 nan 8.280 nan 0.000 0.573 74 P HA 0.591 nan 4.420 nan 0.000 0.276 74 P C 0.033 177.370 177.300 0.061 0.000 1.235 74 P CA 0.806 63.929 63.100 0.038 0.000 0.772 74 P CB -0.257 31.467 31.700 0.040 0.000 0.871 75 S N 1.952 117.680 115.700 0.047 0.000 2.505 75 S HA 0.634 5.098 4.470 -0.010 0.000 0.280 75 S C 1.199 175.822 174.600 0.040 0.000 1.197 75 S CA 0.342 58.573 58.200 0.050 0.000 1.138 75 S CB -0.419 62.805 63.200 0.040 0.000 1.010 75 S HN 1.353 nan 8.310 nan 0.000 0.480 76 G N 1.817 110.644 108.800 0.044 0.000 2.652 76 G HA2 -0.251 3.702 3.960 -0.010 0.000 0.278 76 G HA3 -0.251 3.702 3.960 -0.010 0.000 0.278 76 G C 0.631 175.571 174.900 0.067 0.000 1.263 76 G CA 0.782 45.921 45.100 0.066 0.000 0.966 76 G HN 0.861 nan 8.290 nan 0.000 0.544 77 M N 0.539 120.198 119.600 0.098 0.000 2.151 77 M HA 0.516 4.989 4.480 -0.010 0.000 0.382 77 M C 1.121 177.478 176.300 0.095 0.000 0.861 77 M CA 0.806 56.159 55.300 0.087 0.000 1.088 77 M CB 1.462 34.116 32.600 0.091 0.000 2.060 77 M HN 2.120 nan 8.290 nan 0.000 0.695 78 V N 1.649 121.620 119.914 0.095 0.000 5.791 78 V HA -0.118 3.996 4.120 -0.010 0.000 0.241 78 V C 0.677 176.822 176.094 0.084 0.000 0.700 78 V CA 1.510 63.854 62.300 0.074 0.000 0.848 78 V CB -2.192 29.660 31.823 0.049 0.000 0.947 78 V HN 0.788 nan 8.190 nan 0.000 0.423 79 G N 2.061 110.925 108.800 0.106 0.000 2.935 79 G HA2 0.358 4.312 3.960 -0.010 0.000 0.213 79 G HA3 0.358 4.312 3.960 -0.010 0.000 0.213 79 G C -0.148 174.857 174.900 0.175 0.000 0.984 79 G CA 0.221 45.389 45.100 0.112 0.000 0.790 79 G HN 2.370 nan 8.290 nan 0.000 0.538 80 F N 3.179 123.145 119.950 0.028 0.000 2.565 80 F HA 0.811 5.331 4.527 -0.012 0.000 0.313 80 F C -2.333 173.484 175.800 0.029 0.000 1.091 80 F CA -2.110 55.910 58.000 0.034 0.000 0.915 80 F CB 2.504 41.524 39.000 0.033 0.000 1.208 80 F HN -0.003 nan 8.300 nan 0.000 0.453 81 P HA 0.378 nan 4.420 nan 0.000 0.312 81 P C -1.154 176.012 177.300 -0.224 0.000 1.308 81 P CA -0.349 62.249 63.100 -0.837 0.000 0.743 81 P CB 1.081 32.288 31.700 -0.821 0.000 1.364 82 S N -1.352 114.290 115.700 -0.097 0.000 2.704 82 S HA 0.608 5.071 4.470 -0.010 0.000 0.305 82 S C 0.091 174.691 174.600 0.000 0.000 1.107 82 S CA -0.671 57.526 58.200 -0.004 0.000 0.993 82 S CB 0.601 63.840 63.200 0.066 0.000 1.110 82 S HN 0.253 nan 8.310 nan 0.000 0.534 83 I N 1.709 122.288 120.570 0.016 0.000 2.406 83 I HA 0.473 4.636 4.170 -0.010 0.000 0.290 83 I C -0.309 175.831 176.117 0.038 0.000 0.999 83 I CA -0.701 60.605 61.300 0.011 0.000 1.124 83 I CB 1.705 39.695 38.000 -0.017 0.000 1.289 83 I HN 0.359 nan 8.210 nan 0.000 0.441 84 R N 5.574 126.104 120.500 0.049 0.000 2.294 84 R HA 0.382 4.716 4.340 -0.010 0.000 0.319 84 R C -0.833 175.450 176.300 -0.028 0.000 0.984 84 R CA -0.252 55.880 56.100 0.053 0.000 0.861 84 R CB 0.991 31.376 30.300 0.142 0.000 1.104 84 R HN 0.655 nan 8.270 nan 0.000 0.451 85 E N 5.343 125.530 120.200 -0.022 0.000 2.241 85 E HA 0.320 4.664 4.350 -0.010 0.000 0.263 85 E C -1.186 175.382 176.600 -0.053 0.000 0.882 85 E CA -0.597 55.769 56.400 -0.056 0.000 0.769 85 E CB 1.018 30.689 29.700 -0.048 0.000 1.185 85 E HN 0.614 nan 8.360 nan 0.000 0.415 86 I N 4.011 124.529 120.570 -0.086 0.000 2.389 86 I HA 0.230 4.393 4.170 -0.010 0.000 0.288 86 I C -0.343 175.692 176.117 -0.136 0.000 0.999 86 I CA -0.594 60.650 61.300 -0.093 0.000 1.129 86 I CB 1.811 39.752 38.000 -0.098 0.000 1.288 86 I HN 0.400 nan 8.210 nan 0.000 0.444 87 Q N 6.898 126.627 119.800 -0.119 0.000 2.307 87 Q HA 0.673 5.007 4.340 -0.010 0.000 0.262 87 Q C -1.242 174.659 176.000 -0.164 0.000 0.961 87 Q CA -0.670 55.056 55.803 -0.128 0.000 0.882 87 Q CB 2.775 31.468 28.738 -0.075 0.000 1.264 87 Q HN 0.538 nan 8.270 nan 0.000 0.446 88 L N 2.230 123.322 121.223 -0.219 0.000 2.365 88 L HA 0.573 4.907 4.340 -0.010 0.000 0.273 88 L C -0.520 176.339 176.870 -0.017 0.000 1.000 88 L CA -0.739 53.948 54.840 -0.254 0.000 0.819 88 L CB 1.926 43.557 42.059 -0.713 0.000 1.284 88 L HN 0.419 nan 8.230 nan 0.000 0.418 89 K N 4.102 124.580 120.400 0.132 0.000 2.292 89 K HA 0.518 4.832 4.320 -0.010 0.000 0.257 89 K C -2.618 174.175 176.600 0.322 0.000 0.940 89 K CA -1.824 54.581 56.287 0.195 0.000 0.811 89 K CB 2.097 34.655 32.500 0.097 0.000 1.120 89 K HN 0.125 nan 8.250 nan 0.000 0.428 90 P HA -0.021 nan 4.420 nan 0.000 0.265 90 P C -0.100 177.303 177.300 0.173 0.000 1.193 90 P CA 0.185 63.353 63.100 0.114 0.000 0.765 90 P CB 0.598 32.406 31.700 0.179 0.000 0.823 91 L N 1.903 123.180 121.223 0.090 0.000 2.408 91 L HA 0.155 4.489 4.340 -0.010 0.000 0.215 91 L C 0.923 177.945 176.870 0.253 0.000 1.081 91 L CA 1.107 56.041 54.840 0.156 0.000 0.840 91 L CB -0.116 41.996 42.059 0.088 0.000 1.002 91 L HN 0.363 nan 8.230 nan 0.000 0.468 92 K N -0.620 119.808 120.400 0.046 0.000 2.512 92 K HA 0.440 4.754 4.320 -0.010 0.000 0.263 92 K C -0.963 175.335 176.600 -0.502 0.000 0.966 92 K CA -0.784 55.399 56.287 -0.173 0.000 0.851 92 K CB 2.931 35.352 32.500 -0.132 0.000 1.395 92 K HN -0.209 nan 8.250 nan 0.000 0.440 93 V N -1.340 118.135 119.914 -0.733 0.000 3.003 93 V HA 0.893 5.007 4.120 -0.010 0.000 0.305 93 V C 0.461 176.355 176.094 -0.333 0.000 1.078 93 V CA 0.401 62.347 62.300 -0.590 0.000 1.083 93 V CB 0.594 32.077 31.823 -0.567 0.000 1.039 93 V HN 1.027 nan 8.190 nan 0.000 0.481 94 G N 1.916 110.563 108.800 -0.255 0.000 2.362 94 G HA2 0.465 4.419 3.960 -0.010 0.000 0.288 94 G HA3 0.465 4.419 3.960 -0.010 0.000 0.288 94 G C -0.537 174.274 174.900 -0.148 0.000 1.305 94 G CA -0.214 44.780 45.100 -0.176 0.000 0.910 94 G HN 1.748 nan 8.290 nan 0.000 0.518 95 T N -1.781 112.711 114.554 -0.104 0.000 2.855 95 T HA 0.862 5.205 4.350 -0.010 0.000 0.281 95 T C 0.141 174.817 174.700 -0.040 0.000 1.007 95 T CA 0.401 62.456 62.100 -0.075 0.000 1.009 95 T CB 1.780 70.617 68.868 -0.052 0.000 0.983 95 T HN 1.981 nan 8.240 nan 0.000 0.455 96 T N -1.087 113.472 114.554 0.007 0.000 2.864 96 T HA 0.709 5.052 4.350 -0.010 0.000 0.299 96 T C -0.835 173.934 174.700 0.115 0.000 1.166 96 T CA -0.803 61.350 62.100 0.089 0.000 1.007 96 T CB 1.792 70.790 68.868 0.217 0.000 1.219 96 T HN 0.656 nan 8.240 nan 0.000 0.506 97 T N 1.682 116.318 114.554 0.137 0.000 2.841 97 T HA 0.642 4.986 4.350 -0.010 0.000 0.283 97 T C -0.534 174.265 174.700 0.164 0.000 1.000 97 T CA -0.580 61.596 62.100 0.127 0.000 0.977 97 T CB 0.743 69.663 68.868 0.087 0.000 0.979 97 T HN 0.634 nan 8.240 nan 0.000 0.446 98 I N 2.979 123.643 120.570 0.156 0.000 2.378 98 I HA 0.457 4.621 4.170 -0.010 0.000 0.291 98 I C -0.049 176.114 176.117 0.076 0.000 0.992 98 I CA -0.789 60.605 61.300 0.156 0.000 1.154 98 I CB 1.600 39.691 38.000 0.151 0.000 1.315 98 I HN 0.299 nan 8.210 nan 0.000 0.448 99 K N 6.583 127.026 120.400 0.072 0.000 2.324 99 K HA 0.684 4.998 4.320 -0.010 0.000 0.253 99 K C -1.404 175.231 176.600 0.059 0.000 0.932 99 K CA -0.786 55.509 56.287 0.014 0.000 0.799 99 K CB 2.451 34.970 32.500 0.032 0.000 1.154 99 K HN 0.321 nan 8.250 nan 0.000 0.425 100 L N 1.478 122.726 121.223 0.042 0.000 2.362 100 L HA 0.637 4.970 4.340 -0.010 0.000 0.271 100 L C 0.218 177.271 176.870 0.306 0.000 1.002 100 L CA -0.591 54.366 54.840 0.196 0.000 0.818 100 L CB 1.785 43.935 42.059 0.152 0.000 1.298 100 L HN 0.831 nan 8.230 nan 0.000 0.420 101 G N 0.984 110.003 108.800 0.364 0.000 2.617 101 G HA2 0.433 4.387 3.960 -0.010 0.000 0.306 101 G HA3 0.433 4.387 3.960 -0.010 0.000 0.306 101 G C -2.079 172.924 174.900 0.173 0.000 1.360 101 G CA -0.275 44.978 45.100 0.256 0.000 0.983 101 G HN 0.383 nan 8.290 nan 0.000 0.496 102 Y N 3.035 123.134 120.300 -0.335 0.000 2.404 102 Y HA 0.578 5.124 4.550 -0.007 0.000 0.344 102 Y C 0.471 176.255 175.900 -0.193 0.000 0.970 102 Y CA -0.727 56.951 58.100 -0.704 0.000 1.180 102 Y CB 0.923 38.551 38.460 -1.387 0.000 1.138 102 Y HN 0.740 nan 8.280 nan 0.000 0.510 103 S N 5.468 121.028 115.700 -0.233 0.000 2.671 103 S HA 0.665 5.129 4.470 -0.010 0.000 0.277 103 S C -1.366 173.058 174.600 -0.293 0.000 1.165 103 S CA -1.337 56.824 58.200 -0.066 0.000 0.822 103 S CB 1.818 64.987 63.200 -0.052 0.000 1.150 103 S HN 0.633 nan 8.310 nan 0.000 0.479 104 R N 1.359 121.593 120.500 -0.444 0.000 2.229 104 R HA 0.394 4.728 4.340 -0.010 0.000 0.328 104 R C -1.555 174.590 176.300 -0.258 0.000 1.009 104 R CA -2.200 53.596 56.100 -0.505 0.000 0.864 104 R CB 1.109 31.023 30.300 -0.644 0.000 1.085 104 R HN 0.565 nan 8.270 nan 0.000 0.453 105 P HA -0.228 nan 4.420 nan 0.000 0.214 105 P C 1.034 178.275 177.300 -0.099 0.000 1.169 105 P CA 1.919 64.950 63.100 -0.116 0.000 0.908 105 P CB -0.001 31.642 31.700 -0.095 0.000 0.791 106 W N 1.035 122.271 121.300 -0.107 0.000 3.290 106 W HA 0.301 4.954 4.660 -0.010 0.000 0.287 106 W C 0.937 177.405 176.519 -0.085 0.000 1.288 106 W CA -0.372 56.924 57.345 -0.082 0.000 1.725 106 W CB -1.305 28.112 29.460 -0.071 0.000 1.103 106 W HN 0.059 nan 8.180 nan 0.000 0.670 107 E N 1.801 121.934 120.200 -0.112 0.000 2.384 107 E HA 0.430 4.774 4.350 -0.010 0.000 0.266 107 E C 0.376 176.937 176.600 -0.066 0.000 1.012 107 E CA 0.414 56.754 56.400 -0.100 0.000 0.901 107 E CB 0.684 30.302 29.700 -0.138 0.000 0.967 107 E HN 0.329 nan 8.360 nan 0.000 0.435 108 K N 1.989 122.360 120.400 -0.049 0.000 2.221 108 K HA 0.521 4.835 4.320 -0.010 0.000 0.258 108 K C 0.544 177.130 176.600 -0.024 0.000 0.944 108 K CA -0.275 55.993 56.287 -0.033 0.000 0.823 108 K CB 1.236 33.720 32.500 -0.028 0.000 1.113 108 K HN 0.821 nan 8.250 nan 0.000 0.431 109 G N -0.859 107.931 108.800 -0.017 0.000 2.160 109 G HA2 0.243 4.196 3.960 -0.010 0.000 0.244 109 G HA3 0.243 4.196 3.960 -0.010 0.000 0.244 109 G C 0.204 175.101 174.900 -0.005 0.000 1.022 109 G CA 1.132 46.226 45.100 -0.010 0.000 0.741 109 G HN 1.668 nan 8.290 nan 0.000 0.508 110 K N -1.270 119.127 120.400 -0.006 0.000 2.422 110 K HA 1.012 5.326 4.320 -0.010 0.000 0.251 110 K C -0.155 176.451 176.600 0.009 0.000 0.933 110 K CA 0.793 57.082 56.287 0.004 0.000 0.798 110 K CB 1.126 33.629 32.500 0.004 0.000 1.238 110 K HN 1.707 nan 8.250 nan 0.000 0.428 111 E N 1.797 122.009 120.200 0.020 0.000 2.283 111 E HA 0.649 4.993 4.350 -0.010 0.000 0.267 111 E C -2.231 174.391 176.600 0.037 0.000 1.045 111 E CA -1.756 54.659 56.400 0.025 0.000 0.884 111 E CB -0.216 29.499 29.700 0.025 0.000 1.106 111 E HN 0.638 nan 8.360 nan 0.000 0.408 112 P HA 0.108 nan 4.420 nan 0.000 0.267 112 P C 0.681 178.008 177.300 0.044 0.000 1.200 112 P CA -0.262 62.866 63.100 0.046 0.000 0.772 112 P CB 0.587 32.315 31.700 0.047 0.000 0.855 113 L N 0.248 121.496 121.223 0.041 0.000 2.083 113 L HA -0.110 4.224 4.340 -0.010 0.000 0.209 113 L C 1.227 178.095 176.870 -0.003 0.000 1.083 113 L CA 1.465 56.304 54.840 -0.001 0.000 0.752 113 L CB -0.202 41.806 42.059 -0.086 0.000 0.899 113 L HN 0.435 nan 8.230 nan 0.000 0.433 114 R N -1.000 119.501 120.500 0.002 0.000 2.651 114 R HA 0.417 4.751 4.340 -0.010 0.000 0.278 114 R C -1.448 174.916 176.300 0.107 0.000 1.010 114 R CA -0.351 55.769 56.100 0.034 0.000 0.896 114 R CB 1.999 32.304 30.300 0.010 0.000 1.211 114 R HN -0.222 nan 8.270 nan 0.000 0.456 115 S N 3.200 118.968 115.700 0.113 0.000 2.542 115 S HA 0.699 5.163 4.470 -0.010 0.000 0.293 115 S C -1.118 173.500 174.600 0.030 0.000 1.089 115 S CA -0.719 57.550 58.200 0.115 0.000 0.961 115 S CB 1.248 64.481 63.200 0.055 0.000 1.062 115 S HN 0.423 nan 8.310 nan 0.000 0.483 116 L N 1.738 122.936 121.223 -0.042 0.000 2.381 116 L HA 0.688 5.021 4.340 -0.010 0.000 0.268 116 L C -0.598 175.984 176.870 -0.480 0.000 0.997 116 L CA -0.571 54.061 54.840 -0.348 0.000 0.818 116 L CB 2.470 44.259 42.059 -0.449 0.000 1.310 116 L HN 0.539 nan 8.230 nan 0.000 0.416 117 T N 0.677 114.821 114.554 -0.684 0.000 2.881 117 T HA 0.650 4.993 4.350 -0.010 0.000 0.290 117 T C -1.407 172.970 174.700 -0.538 0.000 1.000 117 T CA -0.574 61.238 62.100 -0.480 0.000 0.978 117 T CB 1.127 69.864 68.868 -0.218 0.000 0.997 117 T HN 0.171 nan 8.240 nan 0.000 0.443 118 Y N 0.369 120.641 120.300 -0.047 0.000 2.462 118 Y HA 0.598 5.142 4.550 -0.010 0.000 0.346 118 Y C 0.317 176.215 175.900 -0.003 0.000 0.976 118 Y CA -1.181 56.897 58.100 -0.036 0.000 1.044 118 Y CB 1.938 40.357 38.460 -0.069 0.000 1.230 118 Y HN 0.484 nan 8.280 nan 0.000 0.455 119 S N 2.046 117.843 115.700 0.161 0.000 2.437 119 S HA 0.685 5.149 4.470 -0.010 0.000 0.305 119 S C -0.837 173.781 174.600 0.029 0.000 1.109 119 S CA -0.727 57.522 58.200 0.083 0.000 1.099 119 S CB 0.992 64.223 63.200 0.052 0.000 1.004 119 S HN 0.360 nan 8.310 nan 0.000 0.475 120 V N 4.112 124.043 119.914 0.029 0.000 2.443 120 V HA 0.386 4.499 4.120 -0.010 0.000 0.293 120 V C -0.473 175.572 176.094 -0.082 0.000 1.021 120 V CA -0.721 61.571 62.300 -0.014 0.000 0.848 120 V CB 1.770 33.670 31.823 0.129 0.000 0.998 120 V HN 0.671 nan 8.190 nan 0.000 0.424 121 V N 6.530 126.295 119.914 -0.248 0.000 2.350 121 V HA 0.459 4.572 4.120 -0.010 0.000 0.276 121 V C -0.006 175.986 176.094 -0.170 0.000 1.028 121 V CA -0.310 61.831 62.300 -0.265 0.000 0.860 121 V CB 1.463 32.976 31.823 -0.518 0.000 0.990 121 V HN 0.690 nan 8.190 nan 0.000 0.453 122 I N 5.645 126.131 120.570 -0.140 0.000 2.306 122 I HA 0.590 4.754 4.170 -0.010 0.000 0.288 122 I C 0.723 176.759 176.117 -0.135 0.000 1.036 122 I CA 0.094 61.317 61.300 -0.130 0.000 1.221 122 I CB 0.762 38.638 38.000 -0.206 0.000 1.385 122 I HN 0.791 nan 8.210 nan 0.000 0.472 123 R N 0.000 120.463 120.500 -0.061 0.000 2.786 123 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 123 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 123 R CB 0.000 30.319 30.300 0.031 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535