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 3ee7_1_A DATA FIRST_RESID 4 DATA SEQUENCE LSPVALRQMS CAAGTTQTAC TDDNALAYYN NSXXGRFVLA LLSDHQDLKW DATA SEQUENCE ARFPKSXXTG TIYTELEPPC RFVTDTPKGP KVKYLYFIKG LNNLNRGMVL DATA SEQUENCE ESLAATVRLQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.833 176.870 -0.062 0.000 1.165 4 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 4 L CB 0.000 41.930 42.059 -0.215 0.000 0.961 5 S N 3.899 119.582 115.700 -0.028 0.000 2.726 5 S HA 0.919 5.388 4.470 -0.000 0.000 0.308 5 S C -2.871 171.730 174.600 0.003 0.000 1.115 5 S CA -1.483 56.709 58.200 -0.014 0.000 0.965 5 S CB 1.731 64.925 63.200 -0.010 0.000 1.145 5 S HN 0.550 nan 8.310 nan 0.000 0.532 6 P HA 0.446 nan 4.420 nan 0.000 0.271 6 P C -0.984 176.324 177.300 0.013 0.000 1.216 6 P CA -0.185 62.920 63.100 0.009 0.000 0.776 6 P CB 1.007 32.708 31.700 0.001 0.000 0.881 7 V N 1.499 121.423 119.914 0.016 0.000 3.036 7 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 7 V C -0.925 175.172 176.094 0.005 0.000 1.497 7 V CA -0.696 61.612 62.300 0.013 0.000 0.982 7 V CB 1.820 33.658 31.823 0.024 0.000 1.171 7 V HN 0.831 nan 8.190 nan 0.000 0.444 8 A N 6.417 129.235 122.820 -0.002 0.000 2.567 8 A HA 0.425 4.744 4.320 -0.000 0.000 0.240 8 A C 0.189 177.754 177.584 -0.032 0.000 1.053 8 A CA 0.310 52.341 52.037 -0.011 0.000 0.755 8 A CB -0.259 18.736 19.000 -0.009 0.000 0.978 8 A HN 1.007 nan 8.150 nan 0.000 0.507 9 L N 2.305 123.512 121.223 -0.028 0.000 2.482 9 L HA 0.222 4.562 4.340 -0.000 0.000 0.273 9 L C 1.070 177.855 176.870 -0.141 0.000 1.228 9 L CA 0.457 55.260 54.840 -0.061 0.000 0.827 9 L CB 0.089 42.169 42.059 0.035 0.000 1.099 9 L HN 0.815 nan 8.230 nan 0.000 0.494 10 R N 0.724 120.997 120.500 -0.379 0.000 2.867 10 R HA 0.557 4.896 4.340 -0.000 0.000 0.268 10 R C -1.361 174.577 176.300 -0.603 0.000 1.014 10 R CA -0.961 54.825 56.100 -0.522 0.000 0.946 10 R CB 2.109 31.965 30.300 -0.740 0.000 1.208 10 R HN 0.465 nan 8.270 nan 0.000 0.477 11 Q N 1.346 120.970 119.800 -0.293 0.000 2.413 11 Q HA 0.588 4.928 4.340 -0.000 0.000 0.276 11 Q C -1.030 175.071 176.000 0.169 0.000 1.099 11 Q CA -0.663 55.068 55.803 -0.120 0.000 0.814 11 Q CB 2.734 31.318 28.738 -0.258 0.000 1.379 11 Q HN 0.557 nan 8.270 nan 0.000 0.436 12 M N -1.624 118.110 119.600 0.223 0.000 2.421 12 M HA 0.679 5.159 4.480 -0.000 0.000 0.287 12 M C -1.222 175.150 176.300 0.121 0.000 1.183 12 M CA -0.738 54.680 55.300 0.197 0.000 0.916 12 M CB 2.309 35.040 32.600 0.219 0.000 1.701 12 M HN 0.354 nan 8.290 nan 0.000 0.470 13 S N 2.239 117.979 115.700 0.066 0.000 2.564 13 S HA 0.595 5.065 4.470 -0.000 0.000 0.278 13 S C -0.146 174.464 174.600 0.017 0.000 1.333 13 S CA -0.356 57.864 58.200 0.033 0.000 1.048 13 S CB 0.232 63.439 63.200 0.013 0.000 0.900 13 S HN 0.911 nan 8.310 nan 0.000 0.505 14 C N 0.572 119.856 119.300 -0.027 0.000 3.288 14 C HA 0.927 5.386 4.460 -0.000 0.000 0.318 14 C C -0.375 174.515 174.990 -0.168 0.000 1.356 14 C CA -1.261 57.664 59.018 -0.155 0.000 1.359 14 C CB 0.525 28.089 27.740 -0.294 0.000 1.688 14 C HN 0.894 nan 8.230 nan 0.000 0.467 15 A N 1.078 123.750 122.820 -0.246 0.000 2.274 15 A HA 0.907 5.227 4.320 -0.000 0.000 0.309 15 A C 0.112 177.590 177.584 -0.178 0.000 1.226 15 A CA 0.404 52.341 52.037 -0.167 0.000 0.853 15 A CB 0.373 19.289 19.000 -0.140 0.000 1.146 15 A HN 2.421 nan 8.150 nan 0.000 0.518 16 A N 1.572 124.335 122.820 -0.095 0.000 2.479 16 A HA 1.021 5.340 4.320 -0.000 0.000 0.296 16 A C 0.065 177.632 177.584 -0.029 0.000 1.121 16 A CA -0.166 51.834 52.037 -0.063 0.000 0.743 16 A CB 1.732 20.672 19.000 -0.099 0.000 1.323 16 A HN 2.263 nan 8.150 nan 0.000 0.415 17 G N -1.688 107.122 108.800 0.018 0.000 2.550 17 G HA2 0.488 4.447 3.960 -0.000 0.000 0.293 17 G HA3 0.488 4.447 3.960 -0.000 0.000 0.293 17 G C 0.299 175.251 174.900 0.088 0.000 1.402 17 G CA 0.577 45.685 45.100 0.013 0.000 0.784 17 G HN 1.364 nan 8.290 nan 0.000 0.482 18 T N -2.405 112.188 114.554 0.065 0.000 3.118 18 T HA 0.305 4.655 4.350 -0.000 0.000 0.260 18 T C 1.030 175.855 174.700 0.207 0.000 1.139 18 T CA 1.540 63.714 62.100 0.124 0.000 1.085 18 T CB -0.426 68.478 68.868 0.059 0.000 0.934 18 T HN 1.462 nan 8.240 nan 0.000 0.518 19 T N -2.481 112.136 114.554 0.105 0.000 2.868 19 T HA 0.405 4.754 4.350 -0.000 0.000 0.306 19 T C 0.487 175.036 174.700 -0.252 0.000 1.224 19 T CA -0.960 61.080 62.100 -0.101 0.000 1.012 19 T CB 2.018 70.809 68.868 -0.128 0.000 1.221 19 T HN -0.049 nan 8.240 nan 0.000 0.499 20 Q N 0.446 119.849 119.800 -0.661 0.000 2.061 20 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 20 Q C 2.133 177.970 176.000 -0.272 0.000 0.984 20 Q CA 2.424 57.862 55.803 -0.609 0.000 0.846 20 Q CB -0.636 27.364 28.738 -1.229 0.000 0.902 20 Q HN 0.873 nan 8.270 nan 0.000 0.421 21 T N 0.908 115.295 114.554 -0.279 0.000 2.759 21 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 21 T C 1.901 176.553 174.700 -0.080 0.000 1.042 21 T CA 1.199 63.207 62.100 -0.154 0.000 1.140 21 T CB -0.301 68.480 68.868 -0.146 0.000 0.864 21 T HN 0.404 nan 8.240 nan 0.000 0.455 22 A N 0.755 123.529 122.820 -0.076 0.000 1.972 22 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 22 A C 1.528 179.098 177.584 -0.023 0.000 1.169 22 A CA 0.488 52.498 52.037 -0.045 0.000 0.635 22 A CB -1.099 17.879 19.000 -0.036 0.000 0.810 22 A HN 0.603 nan 8.150 nan 0.000 0.446 23 C N 1.266 120.575 119.300 0.015 0.000 2.662 23 C HA 0.386 4.846 4.460 -0.000 0.000 0.402 23 C C 1.886 176.874 174.990 -0.003 0.000 1.397 23 C CA 0.552 59.582 59.018 0.021 0.000 1.575 23 C CB -1.350 26.448 27.740 0.096 0.000 2.406 23 C HN 0.717 nan 8.230 nan 0.000 0.609 24 T N -1.019 113.516 114.554 -0.032 0.000 3.449 24 T HA 0.151 4.501 4.350 -0.000 0.000 0.268 24 T C -0.135 174.540 174.700 -0.042 0.000 0.996 24 T CA 0.078 62.158 62.100 -0.033 0.000 1.125 24 T CB 0.162 69.012 68.868 -0.030 0.000 1.172 24 T HN 0.559 nan 8.240 nan 0.000 0.430 25 D N 2.150 122.527 120.400 -0.038 0.000 2.269 25 D HA 0.385 5.025 4.640 -0.000 0.000 0.244 25 D C -1.191 175.090 176.300 -0.031 0.000 0.992 25 D CA -0.501 53.480 54.000 -0.032 0.000 0.894 25 D CB 1.589 42.379 40.800 -0.017 0.000 1.248 25 D HN 0.219 nan 8.370 nan 0.000 0.468 26 D N 1.428 121.810 120.400 -0.030 0.000 2.451 26 D HA 0.010 4.650 4.640 -0.000 0.000 0.254 26 D C 0.812 177.118 176.300 0.009 0.000 1.204 26 D CA 0.386 54.371 54.000 -0.025 0.000 0.896 26 D CB 0.205 40.992 40.800 -0.021 0.000 1.136 26 D HN 0.369 nan 8.370 nan 0.000 0.499 27 N N 0.918 119.633 118.700 0.024 0.000 2.301 27 N HA 0.271 5.011 4.740 -0.000 0.000 0.247 27 N C -0.916 174.646 175.510 0.086 0.000 1.347 27 N CA -0.570 52.533 53.050 0.089 0.000 0.844 27 N CB 0.566 39.150 38.487 0.162 0.000 1.332 27 N HN 0.236 nan 8.380 nan 0.000 0.494 28 A N 0.090 122.934 122.820 0.039 0.000 2.612 28 A HA 0.599 4.919 4.320 -0.000 0.000 0.293 28 A C -2.102 175.502 177.584 0.034 0.000 1.075 28 A CA -0.754 51.311 52.037 0.046 0.000 0.680 28 A CB 1.372 20.392 19.000 0.035 0.000 1.279 28 A HN 0.142 nan 8.150 nan 0.000 0.411 29 L N 1.624 122.871 121.223 0.040 0.000 2.313 29 L HA 0.807 5.147 4.340 -0.000 0.000 0.283 29 L C -0.123 176.752 176.870 0.009 0.000 1.013 29 L CA -0.237 54.599 54.840 -0.007 0.000 0.816 29 L CB 1.043 43.060 42.059 -0.071 0.000 1.236 29 L HN 1.099 nan 8.230 nan 0.000 0.419 30 A N 5.293 128.150 122.820 0.062 0.000 2.287 30 A HA 0.537 4.857 4.320 -0.000 0.000 0.317 30 A C -1.367 176.282 177.584 0.108 0.000 1.220 30 A CA -0.461 51.671 52.037 0.159 0.000 0.835 30 A CB 0.366 19.595 19.000 0.382 0.000 1.180 30 A HN 0.659 nan 8.150 nan 0.000 0.500 31 Y N 1.959 122.305 120.300 0.077 0.000 2.377 31 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 31 Y C 0.236 176.141 175.900 0.010 0.000 1.108 31 Y CA 0.834 58.932 58.100 -0.005 0.000 1.308 31 Y CB 0.495 38.936 38.460 -0.031 0.000 1.216 31 Y HN 0.708 nan 8.280 nan 0.000 0.518 32 Y N 0.563 120.910 120.300 0.078 0.000 2.588 32 Y HA 0.531 5.081 4.550 -0.000 0.000 0.343 32 Y C -1.494 174.436 175.900 0.051 0.000 1.065 32 Y CA -1.732 56.355 58.100 -0.021 0.000 1.038 32 Y CB 1.342 39.748 38.460 -0.090 0.000 1.297 32 Y HN 0.516 nan 8.280 nan 0.000 0.467 33 N N 1.762 120.623 118.700 0.268 0.000 2.372 33 N HA 0.179 4.919 4.740 -0.000 0.000 0.291 33 N C -0.770 174.949 175.510 0.348 0.000 1.024 33 N CA -0.511 52.682 53.050 0.239 0.000 0.873 33 N CB 1.188 39.852 38.487 0.295 0.000 1.206 33 N HN 0.966 nan 8.380 nan 0.000 0.486 34 N N 1.241 120.101 118.700 0.268 0.000 2.214 34 N HA -0.016 4.724 4.740 -0.000 0.000 0.214 34 N C 0.093 175.682 175.510 0.132 0.000 1.132 34 N CA -0.437 52.755 53.050 0.237 0.000 0.856 34 N CB -0.253 38.395 38.487 0.268 0.000 1.020 34 N HN 0.436 nan 8.380 nan 0.000 0.509 39 R N -0.025 120.464 120.500 -0.019 0.000 2.343 39 R HA 0.427 4.766 4.340 -0.000 0.000 0.320 39 R C -1.456 174.866 176.300 0.036 0.000 0.956 39 R CA -0.701 55.367 56.100 -0.054 0.000 0.836 39 R CB 2.060 32.114 30.300 -0.411 0.000 1.151 39 R HN 0.374 nan 8.270 nan 0.000 0.450 40 F N 4.443 124.400 119.950 0.012 0.000 2.361 40 F HA 0.273 4.799 4.527 -0.001 0.000 0.364 40 F C -0.490 175.318 175.800 0.014 0.000 1.117 40 F CA -0.957 57.036 58.000 -0.011 0.000 1.071 40 F CB 0.939 39.951 39.000 0.020 0.000 1.188 40 F HN 0.111 nan 8.300 nan 0.000 0.464 41 V N 8.473 128.009 119.914 -0.630 0.000 2.455 41 V HA 0.022 4.142 4.120 -0.000 0.000 0.273 41 V C 0.675 176.339 176.094 -0.717 0.000 1.045 41 V CA -0.005 61.953 62.300 -0.570 0.000 0.976 41 V CB 0.916 32.310 31.823 -0.716 0.000 0.993 41 V HN 0.812 nan 8.190 nan 0.000 0.475 42 L N 4.543 125.533 121.223 -0.389 0.000 2.221 42 L HA 0.562 4.902 4.340 -0.000 0.000 0.202 42 L C 0.901 177.802 176.870 0.051 0.000 1.074 42 L CA 1.438 56.145 54.840 -0.220 0.000 0.795 42 L CB -0.372 41.656 42.059 -0.051 0.000 0.960 42 L HN 0.797 nan 8.230 nan 0.000 0.458 43 A N -1.182 121.704 122.820 0.110 0.000 2.586 43 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 43 A C -1.761 175.955 177.584 0.219 0.000 1.086 43 A CA -0.492 51.630 52.037 0.143 0.000 0.665 43 A CB 0.911 19.902 19.000 -0.014 0.000 1.279 43 A HN -0.062 nan 8.150 nan 0.000 0.423 44 L N 0.701 122.043 121.223 0.197 0.000 2.362 44 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 44 L C -0.822 176.224 176.870 0.293 0.000 1.002 44 L CA -0.591 54.388 54.840 0.232 0.000 0.818 44 L CB 1.903 44.052 42.059 0.150 0.000 1.298 44 L HN 0.712 nan 8.230 nan 0.000 0.420 45 L N 1.964 123.342 121.223 0.258 0.000 2.346 45 L HA 0.761 5.100 4.340 -0.000 0.000 0.276 45 L C -0.536 176.493 176.870 0.264 0.000 1.006 45 L CA 0.143 55.159 54.840 0.293 0.000 0.817 45 L CB 1.919 44.126 42.059 0.248 0.000 1.272 45 L HN 0.759 nan 8.230 nan 0.000 0.421 46 S N 1.840 117.741 115.700 0.335 0.000 2.611 46 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 46 S C -0.615 174.124 174.600 0.233 0.000 1.156 46 S CA -0.577 57.770 58.200 0.245 0.000 0.817 46 S CB 1.624 64.985 63.200 0.269 0.000 1.122 46 S HN 0.751 nan 8.310 nan 0.000 0.466 47 D N 0.503 120.913 120.400 0.017 0.000 2.327 47 D HA 0.162 4.801 4.640 -0.000 0.000 0.205 47 D C 0.142 176.421 176.300 -0.034 0.000 0.989 47 D CA 0.814 54.794 54.000 -0.033 0.000 0.873 47 D CB -0.093 40.575 40.800 -0.221 0.000 0.955 47 D HN 0.512 nan 8.370 nan 0.000 0.515 48 H N 0.672 119.824 119.070 0.136 0.000 2.505 48 H HA 0.195 4.751 4.556 -0.000 0.000 0.351 48 H C 1.056 176.315 175.328 -0.116 0.000 1.151 48 H CA 0.153 56.203 56.048 0.004 0.000 1.339 48 H CB 1.137 30.907 29.762 0.014 0.000 1.483 48 H HN 0.127 nan 8.280 nan 0.000 0.558 49 Q N 0.392 120.057 119.800 -0.224 0.000 2.189 49 Q HA 0.042 4.382 4.340 -0.000 0.000 0.223 49 Q C -0.165 175.817 176.000 -0.030 0.000 0.828 49 Q CA -0.103 55.428 55.803 -0.452 0.000 0.967 49 Q CB 0.435 28.538 28.738 -1.057 0.000 1.139 49 Q HN 0.587 nan 8.270 nan 0.000 0.497 50 D N 0.835 121.266 120.400 0.051 0.000 2.349 50 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 50 D C 0.437 176.789 176.300 0.086 0.000 1.063 50 D CA -0.284 53.751 54.000 0.059 0.000 0.847 50 D CB 0.145 40.951 40.800 0.010 0.000 0.933 50 D HN 0.248 nan 8.370 nan 0.000 0.513 51 L N 0.647 121.917 121.223 0.078 0.000 2.559 51 L HA 0.014 4.354 4.340 -0.000 0.000 0.282 51 L C 1.396 178.226 176.870 -0.067 0.000 1.232 51 L CA 0.642 55.407 54.840 -0.125 0.000 0.885 51 L CB 0.461 42.159 42.059 -0.603 0.000 1.131 51 L HN -0.089 nan 8.230 nan 0.000 0.498 52 K N 1.762 122.147 120.400 -0.025 0.000 2.567 52 K HA 0.165 4.484 4.320 -0.000 0.000 0.218 52 K C -0.801 175.656 176.600 -0.238 0.000 1.440 52 K CA -0.188 56.066 56.287 -0.055 0.000 0.995 52 K CB 0.825 33.362 32.500 0.061 0.000 1.186 52 K HN 0.423 nan 8.250 nan 0.000 0.593 53 W N 0.476 121.760 121.300 -0.027 0.000 3.062 53 W HA 0.653 5.313 4.660 -0.000 0.000 0.336 53 W C -1.321 175.189 176.519 -0.014 0.000 1.224 53 W CA -0.708 56.656 57.345 0.031 0.000 1.159 53 W CB 1.757 31.268 29.460 0.086 0.000 1.454 53 W HN -0.145 nan 8.180 nan 0.000 0.569 54 A N 1.703 124.700 122.820 0.295 0.000 2.547 54 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 54 A C -1.257 176.238 177.584 -0.148 0.000 1.056 54 A CA -1.088 50.949 52.037 0.001 0.000 0.688 54 A CB 1.548 20.541 19.000 -0.012 0.000 1.282 54 A HN 0.686 nan 8.150 nan 0.000 0.400 55 R N 0.245 120.424 120.500 -0.536 0.000 2.711 55 R HA 0.856 5.196 4.340 -0.000 0.000 0.284 55 R C -1.988 173.718 176.300 -0.990 0.000 0.968 55 R CA -0.561 55.091 56.100 -0.747 0.000 0.924 55 R CB 1.230 30.951 30.300 -0.966 0.000 1.162 55 R HN 0.396 nan 8.270 nan 0.000 0.465 56 F N 1.436 121.233 119.950 -0.255 0.000 2.610 56 F HA 0.377 4.903 4.527 -0.000 0.000 0.355 56 F C -2.213 173.496 175.800 -0.151 0.000 1.140 56 F CA -2.650 55.253 58.000 -0.162 0.000 1.037 56 F CB 2.286 41.215 39.000 -0.119 0.000 1.287 56 F HN 0.400 nan 8.300 nan 0.000 0.457 57 P HA -0.045 nan 4.420 nan 0.000 0.258 57 P C 0.111 177.417 177.300 0.010 0.000 1.214 57 P CA 0.060 63.142 63.100 -0.030 0.000 0.872 57 P CB 0.299 31.974 31.700 -0.042 0.000 0.890 58 K N 2.946 123.357 120.400 0.018 0.000 2.584 58 K HA -0.050 4.270 4.320 -0.000 0.000 0.277 58 K C 0.715 177.319 176.600 0.006 0.000 0.960 58 K CA 0.287 56.586 56.287 0.020 0.000 0.975 58 K CB 0.321 32.835 32.500 0.024 0.000 0.885 58 K HN 0.501 nan 8.250 nan 0.000 0.515 63 G N 0.458 109.270 108.800 0.018 0.000 2.348 63 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 63 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 63 G C -1.035 173.876 174.900 0.020 0.000 1.258 63 G CA 0.484 45.600 45.100 0.026 0.000 0.868 63 G HN 1.083 nan 8.290 nan 0.000 0.488 64 T N -1.970 112.601 114.554 0.028 0.000 2.896 64 T HA 0.772 5.122 4.350 -0.000 0.000 0.297 64 T C -0.793 173.911 174.700 0.006 0.000 1.108 64 T CA -0.671 61.419 62.100 -0.017 0.000 1.004 64 T CB 1.946 70.761 68.868 -0.088 0.000 1.159 64 T HN 0.621 nan 8.240 nan 0.000 0.499 65 I N 1.512 122.060 120.570 -0.036 0.000 2.474 65 I HA 0.460 4.629 4.170 -0.000 0.000 0.294 65 I C -1.225 174.864 176.117 -0.046 0.000 1.005 65 I CA -1.159 60.177 61.300 0.060 0.000 1.113 65 I CB 1.747 39.828 38.000 0.134 0.000 1.289 65 I HN 0.656 nan 8.210 nan 0.000 0.436 66 Y N 3.053 123.489 120.300 0.227 0.000 2.364 66 Y HA 0.468 5.018 4.550 -0.001 0.000 0.340 66 Y C 0.054 176.208 175.900 0.424 0.000 0.975 66 Y CA -0.523 57.773 58.100 0.327 0.000 1.089 66 Y CB 2.271 40.884 38.460 0.255 0.000 1.192 66 Y HN 0.364 nan 8.280 nan 0.000 0.454 67 T N 3.476 118.345 114.554 0.524 0.000 2.841 67 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 67 T C -0.631 174.085 174.700 0.027 0.000 0.991 67 T CA -1.086 61.180 62.100 0.278 0.000 0.966 67 T CB 0.931 69.929 68.868 0.217 0.000 0.962 67 T HN 0.508 nan 8.240 nan 0.000 0.438 68 E N 2.144 122.153 120.200 -0.317 0.000 2.408 68 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 68 E C -0.461 175.958 176.600 -0.301 0.000 1.110 68 E CA -0.391 55.585 56.400 -0.707 0.000 0.929 68 E CB 0.741 30.030 29.700 -0.684 0.000 0.971 68 E HN 0.400 nan 8.360 nan 0.000 0.438 69 L N 1.094 122.143 121.223 -0.290 0.000 2.323 69 L HA 0.399 4.738 4.340 -0.000 0.000 0.265 69 L C 0.164 177.038 176.870 0.006 0.000 1.012 69 L CA -0.859 53.945 54.840 -0.061 0.000 0.820 69 L CB 1.704 43.745 42.059 -0.030 0.000 1.334 69 L HN 0.483 nan 8.230 nan 0.000 0.427 70 E N 1.066 121.336 120.200 0.117 0.000 2.280 70 E HA 0.338 4.687 4.350 -0.000 0.000 0.264 70 E C -2.356 174.342 176.600 0.162 0.000 1.064 70 E CA -1.823 54.647 56.400 0.117 0.000 0.900 70 E CB 0.740 30.525 29.700 0.142 0.000 1.123 70 E HN 0.315 nan 8.360 nan 0.000 0.418 71 P HA -0.033 nan 4.420 nan 0.000 0.264 71 P C -2.361 174.931 177.300 -0.014 0.000 1.179 71 P CA -0.463 62.680 63.100 0.072 0.000 0.763 71 P CB -0.125 31.604 31.700 0.049 0.000 0.806 72 P HA 0.126 nan 4.420 nan 0.000 0.274 72 P C -1.021 176.188 177.300 -0.151 0.000 1.246 72 P CA -0.109 62.709 63.100 -0.470 0.000 0.795 72 P CB 0.732 31.928 31.700 -0.840 0.000 1.006 73 C N 1.176 120.393 119.300 -0.139 0.000 2.340 73 C HA 0.477 4.937 4.460 -0.000 0.000 0.323 73 C C 0.666 175.655 174.990 -0.001 0.000 1.260 73 C CA -0.641 58.354 59.018 -0.038 0.000 1.464 73 C CB 0.371 28.069 27.740 -0.069 0.000 2.156 73 C HN 0.629 nan 8.230 nan 0.000 0.476 74 R N 2.225 122.707 120.500 -0.030 0.000 2.539 74 R HA 0.662 5.002 4.340 -0.000 0.000 0.275 74 R C -0.854 175.438 176.300 -0.013 0.000 1.077 74 R CA 0.077 56.037 56.100 -0.234 0.000 1.097 74 R CB 0.568 30.748 30.300 -0.200 0.000 1.018 74 R HN 0.800 nan 8.270 nan 0.000 0.483 75 F N 0.228 119.986 119.950 -0.319 0.000 2.708 75 F HA 0.401 4.928 4.527 -0.001 0.000 0.309 75 F C -2.011 173.684 175.800 -0.175 0.000 1.120 75 F CA -1.253 56.633 58.000 -0.190 0.000 0.978 75 F CB 0.856 39.770 39.000 -0.144 0.000 1.283 75 F HN 0.118 nan 8.300 nan 0.000 0.439 76 V N 2.116 121.876 119.914 -0.257 0.000 2.539 76 V HA 0.772 4.892 4.120 -0.000 0.000 0.292 76 V C -0.246 175.742 176.094 -0.176 0.000 1.045 76 V CA 0.033 62.152 62.300 -0.302 0.000 0.945 76 V CB 1.880 33.618 31.823 -0.141 0.000 0.993 76 V HN 1.018 nan 8.190 nan 0.000 0.464 77 T N -0.242 114.184 114.554 -0.213 0.000 2.921 77 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 77 T C -0.873 173.802 174.700 -0.042 0.000 1.013 77 T CA -0.931 61.138 62.100 -0.051 0.000 0.990 77 T CB 1.609 70.483 68.868 0.011 0.000 1.023 77 T HN 0.447 nan 8.240 nan 0.000 0.447 78 D N 2.388 122.786 120.400 -0.003 0.000 2.368 78 D HA 0.545 5.185 4.640 -0.000 0.000 0.240 78 D C 0.810 177.108 176.300 -0.003 0.000 1.169 78 D CA 0.430 54.426 54.000 -0.007 0.000 0.906 78 D CB 1.328 42.131 40.800 0.005 0.000 1.187 78 D HN 0.937 nan 8.370 nan 0.000 0.435 79 T N -2.892 111.657 114.554 -0.008 0.000 2.731 79 T HA 0.456 4.805 4.350 -0.000 0.000 0.300 79 T C -2.346 172.352 174.700 -0.004 0.000 1.283 79 T CA -1.173 60.925 62.100 -0.004 0.000 1.005 79 T CB 1.190 70.050 68.868 -0.014 0.000 1.420 79 T HN -0.067 nan 8.240 nan 0.000 0.503 80 P HA 0.176 nan 4.420 nan 0.000 0.226 80 P C 0.224 177.521 177.300 -0.005 0.000 1.153 80 P CA 0.771 63.870 63.100 -0.002 0.000 0.777 80 P CB 0.125 31.825 31.700 -0.001 0.000 0.794 81 K N 0.231 120.626 120.400 -0.008 0.000 3.163 81 K HA 0.503 4.823 4.320 -0.000 0.000 0.186 81 K C -0.131 176.460 176.600 -0.015 0.000 1.111 81 K CA -0.199 56.082 56.287 -0.010 0.000 0.918 81 K CB -0.319 32.175 32.500 -0.010 0.000 1.059 81 K HN 0.109 nan 8.250 nan 0.000 0.558 82 G N 1.854 110.645 108.800 -0.015 0.000 2.787 82 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.685 82 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.685 82 G C -2.681 172.202 174.900 -0.029 0.000 1.437 82 G CA -0.981 44.107 45.100 -0.020 0.000 0.872 82 G HN 0.255 nan 8.290 nan 0.000 0.566 83 P HA 0.390 nan 4.420 nan 0.000 0.271 83 P C -0.289 176.968 177.300 -0.072 0.000 1.233 83 P CA 0.067 63.135 63.100 -0.052 0.000 0.789 83 P CB 0.536 32.205 31.700 -0.051 0.000 0.951 84 K N -0.086 120.247 120.400 -0.112 0.000 2.568 84 K HA 0.445 4.764 4.320 -0.000 0.000 0.273 84 K C -1.356 175.096 176.600 -0.246 0.000 0.951 84 K CA -0.768 55.434 56.287 -0.142 0.000 0.854 84 K CB 1.597 34.025 32.500 -0.121 0.000 1.424 84 K HN 0.058 nan 8.250 nan 0.000 0.427 85 V N 1.876 121.639 119.914 -0.253 0.000 2.617 85 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 85 V C -0.167 175.643 176.094 -0.472 0.000 1.048 85 V CA -0.463 61.599 62.300 -0.397 0.000 0.964 85 V CB 1.574 33.228 31.823 -0.280 0.000 1.004 85 V HN 0.645 nan 8.190 nan 0.000 0.466 86 K N 2.117 122.030 120.400 -0.812 0.000 2.548 86 K HA 0.626 4.945 4.320 -0.000 0.000 0.282 86 K C -2.070 174.145 176.600 -0.642 0.000 1.006 86 K CA -0.767 55.170 56.287 -0.584 0.000 0.892 86 K CB 2.288 34.508 32.500 -0.467 0.000 1.499 86 K HN 0.497 nan 8.250 nan 0.000 0.433 87 Y N 0.757 121.130 120.300 0.122 0.000 2.376 87 Y HA 0.472 5.022 4.550 -0.000 0.000 0.340 87 Y C -0.864 175.103 175.900 0.113 0.000 0.965 87 Y CA -0.948 57.207 58.100 0.091 0.000 1.078 87 Y CB 1.422 39.824 38.460 -0.097 0.000 1.193 87 Y HN 0.280 nan 8.280 nan 0.000 0.452 88 L N 4.688 125.935 121.223 0.041 0.000 2.272 88 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 88 L C -1.791 174.898 176.870 -0.303 0.000 1.032 88 L CA -0.657 54.096 54.840 -0.145 0.000 0.810 88 L CB 0.028 41.843 42.059 -0.407 0.000 1.205 88 L HN 0.470 nan 8.230 nan 0.000 0.422 89 Y N 4.974 125.177 120.300 -0.161 0.000 2.341 89 Y HA 0.476 5.026 4.550 -0.000 0.000 0.338 89 Y C -0.452 175.319 175.900 -0.215 0.000 0.965 89 Y CA -0.435 57.591 58.100 -0.124 0.000 1.108 89 Y CB 1.250 39.714 38.460 0.005 0.000 1.180 89 Y HN 0.428 nan 8.280 nan 0.000 0.458 90 F N 3.313 123.352 119.950 0.148 0.000 2.397 90 F HA 0.375 4.901 4.527 -0.000 0.000 0.331 90 F C 0.351 176.185 175.800 0.056 0.000 1.090 90 F CA -0.962 57.077 58.000 0.066 0.000 1.065 90 F CB 0.748 39.758 39.000 0.016 0.000 1.184 90 F HN 0.244 nan 8.300 nan 0.000 0.499 91 I N 2.385 123.106 120.570 0.252 0.000 2.892 91 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 91 I C 0.501 176.676 176.117 0.097 0.000 1.205 91 I CA -0.068 61.298 61.300 0.111 0.000 1.409 91 I CB 0.465 38.480 38.000 0.026 0.000 1.367 91 I HN 0.544 nan 8.210 nan 0.000 0.597 92 K N 3.562 123.986 120.400 0.041 0.000 2.436 92 K HA 0.149 4.469 4.320 -0.000 0.000 0.282 92 K C 0.887 177.510 176.600 0.038 0.000 1.044 92 K CA 0.870 57.171 56.287 0.023 0.000 1.028 92 K CB 0.016 32.501 32.500 -0.025 0.000 0.919 92 K HN 0.895 nan 8.250 nan 0.000 0.474 93 G N 3.294 112.112 108.800 0.030 0.000 2.148 93 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 93 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 93 G C -0.067 174.846 174.900 0.021 0.000 0.981 93 G CA 0.159 45.273 45.100 0.022 0.000 0.670 93 G HN 0.597 nan 8.290 nan 0.000 0.528 94 L N 1.609 122.842 121.223 0.015 0.000 2.514 94 L HA 0.424 4.764 4.340 -0.000 0.000 0.280 94 L C 0.844 177.672 176.870 -0.070 0.000 1.223 94 L CA 0.064 54.904 54.840 0.000 0.000 0.864 94 L CB 0.231 42.257 42.059 -0.055 0.000 1.118 94 L HN 0.575 nan 8.230 nan 0.000 0.494 95 N N 2.153 120.829 118.700 -0.039 0.000 2.445 95 N HA 0.107 4.847 4.740 -0.000 0.000 0.264 95 N C 0.336 175.769 175.510 -0.128 0.000 1.227 95 N CA 0.021 53.029 53.050 -0.069 0.000 0.963 95 N CB 0.009 38.473 38.487 -0.038 0.000 1.188 95 N HN 0.620 nan 8.380 nan 0.000 0.491 96 N N -0.713 117.914 118.700 -0.122 0.000 2.309 96 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 96 N C 1.126 176.563 175.510 -0.121 0.000 1.018 96 N CA 0.351 53.312 53.050 -0.148 0.000 0.876 96 N CB -0.118 38.304 38.487 -0.109 0.000 0.972 96 N HN 0.370 nan 8.380 nan 0.000 0.434 97 L N 1.414 122.589 121.223 -0.080 0.000 2.046 97 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 97 L C 1.612 178.451 176.870 -0.052 0.000 1.077 97 L CA 1.650 56.456 54.840 -0.056 0.000 0.747 97 L CB -0.575 41.462 42.059 -0.037 0.000 0.896 97 L HN 0.203 nan 8.230 nan 0.000 0.432 98 N N -0.393 118.281 118.700 -0.044 0.000 2.216 98 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 98 N C 1.923 177.388 175.510 -0.074 0.000 1.017 98 N CA 1.076 54.120 53.050 -0.010 0.000 0.861 98 N CB -0.145 38.389 38.487 0.079 0.000 0.986 98 N HN 0.357 nan 8.380 nan 0.000 0.428 99 R N 0.298 120.666 120.500 -0.220 0.000 2.096 99 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 99 R C 2.338 178.563 176.300 -0.125 0.000 1.127 99 R CA 1.324 57.199 56.100 -0.375 0.000 0.968 99 R CB -0.624 29.211 30.300 -0.774 0.000 0.861 99 R HN 0.212 nan 8.270 nan 0.000 0.440 100 G N 0.627 109.358 108.800 -0.113 0.000 2.450 100 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 100 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 100 G C 1.415 176.282 174.900 -0.055 0.000 1.130 100 G CA 0.682 45.741 45.100 -0.069 0.000 0.760 100 G HN 0.173 nan 8.290 nan 0.000 0.557 101 M N -0.086 119.483 119.600 -0.052 0.000 2.200 101 M HA -0.010 4.469 4.480 -0.000 0.000 0.265 101 M C 2.627 178.868 176.300 -0.099 0.000 1.066 101 M CA 0.759 56.028 55.300 -0.053 0.000 1.127 101 M CB -0.171 32.413 32.600 -0.028 0.000 1.379 101 M HN 0.128 nan 8.290 nan 0.000 0.420 102 V N 0.812 120.658 119.914 -0.113 0.000 2.283 102 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 102 V C 2.306 178.249 176.094 -0.251 0.000 1.039 102 V CA 1.440 63.570 62.300 -0.283 0.000 1.016 102 V CB -0.595 31.127 31.823 -0.168 0.000 0.650 102 V HN 0.432 nan 8.190 nan 0.000 0.449 103 L N -0.197 120.970 121.223 -0.094 0.000 2.081 103 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 103 L C 2.726 179.534 176.870 -0.104 0.000 1.080 103 L CA 1.555 56.337 54.840 -0.096 0.000 0.754 103 L CB -0.609 41.435 42.059 -0.026 0.000 0.893 103 L HN 0.365 nan 8.230 nan 0.000 0.433 104 E N -0.354 119.795 120.200 -0.084 0.000 2.106 104 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 104 E C 2.360 178.924 176.600 -0.060 0.000 0.984 104 E CA 1.371 57.734 56.400 -0.061 0.000 0.806 104 E CB 0.051 29.723 29.700 -0.046 0.000 0.750 104 E HN 0.313 nan 8.360 nan 0.000 0.458 105 S N 0.110 115.757 115.700 -0.087 0.000 2.368 105 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 105 S C 2.156 176.744 174.600 -0.020 0.000 1.030 105 S CA 0.681 58.856 58.200 -0.042 0.000 0.999 105 S CB -0.162 63.013 63.200 -0.042 0.000 0.844 105 S HN 0.243 nan 8.310 nan 0.000 0.459 106 L N 0.919 122.085 121.223 -0.097 0.000 2.017 106 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 106 L C 2.930 179.778 176.870 -0.036 0.000 1.073 106 L CA 1.385 56.177 54.840 -0.080 0.000 0.745 106 L CB -0.821 41.080 42.059 -0.263 0.000 0.894 106 L HN 0.461 nan 8.230 nan 0.000 0.432 107 A N -0.136 122.652 122.820 -0.053 0.000 1.908 107 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 107 A C 2.176 179.761 177.584 0.003 0.000 1.181 107 A CA 1.748 53.772 52.037 -0.021 0.000 0.627 107 A CB -0.637 18.346 19.000 -0.028 0.000 0.818 107 A HN 0.445 nan 8.150 nan 0.000 0.445 108 A N -0.943 121.878 122.820 0.002 0.000 2.276 108 A HA 0.309 4.629 4.320 -0.000 0.000 0.212 108 A C 0.760 178.360 177.584 0.026 0.000 1.230 108 A CA 0.784 52.828 52.037 0.012 0.000 0.844 108 A CB -0.593 18.411 19.000 0.008 0.000 0.860 108 A HN 0.236 nan 8.150 nan 0.000 0.486 109 T N 0.931 115.508 114.554 0.039 0.000 3.262 109 T HA 0.525 4.875 4.350 -0.000 0.000 0.374 109 T C -0.609 174.128 174.700 0.061 0.000 1.504 109 T CA -0.111 62.024 62.100 0.058 0.000 1.158 109 T CB 0.048 68.969 68.868 0.089 0.000 1.157 109 T HN 0.047 nan 8.240 nan 0.000 0.644 110 V N 2.353 122.292 119.914 0.042 0.000 3.232 110 V HA 0.612 4.732 4.120 -0.000 0.000 0.303 110 V C -1.130 174.978 176.094 0.024 0.000 1.311 110 V CA -1.420 60.901 62.300 0.036 0.000 1.061 110 V CB 2.817 34.660 31.823 0.033 0.000 1.085 110 V HN 0.586 nan 8.190 nan 0.000 0.447 111 R N 1.873 122.383 120.500 0.018 0.000 2.539 111 R HA 0.650 4.989 4.340 -0.000 0.000 0.295 111 R C -1.684 174.621 176.300 0.008 0.000 1.138 111 R CA -0.560 55.547 56.100 0.012 0.000 0.936 111 R CB 1.661 31.967 30.300 0.010 0.000 1.182 111 R HN 0.489 nan 8.270 nan 0.000 0.459 112 L N 3.268 124.495 121.223 0.007 0.000 2.325 112 L HA 0.348 4.687 4.340 -0.000 0.000 0.279 112 L C 0.547 177.419 176.870 0.003 0.000 1.054 112 L CA -0.522 54.321 54.840 0.005 0.000 0.804 112 L CB 1.288 43.350 42.059 0.005 0.000 1.200 112 L HN 0.645 nan 8.230 nan 0.000 0.436 113 Q N 0.000 119.801 119.800 0.002 0.000 2.315 113 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 113 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 113 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481