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 1veu_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLRPKALTQ VLSQANTGGV QSTLLLNNEG SLLAYSGYGD TDARVTAAIA DATA SEQUENCE SNIWAAYDRN GNQAFNEDSL KFILXDCXEG RVAITRVANL LLCXYAKETV DATA SEQUENCE GFGXLKAKAQ ALVQYLEEPL TQVA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.002 0.000 0.244 0 G C 0.000 174.860 174.900 -0.067 0.000 0.946 0 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 3 R N 5.525 125.974 120.500 -0.085 0.000 2.538 3 R HA 0.290 4.628 4.340 -0.002 0.000 0.282 3 R C -1.934 174.342 176.300 -0.040 0.000 1.009 3 R CA -0.494 55.575 56.100 -0.051 0.000 1.063 3 R CB -0.553 29.726 30.300 -0.035 0.000 0.945 3 R HN 0.514 nan 8.270 nan 0.000 0.414 4 P HA -0.245 nan 4.420 nan 0.000 0.220 4 P C 0.552 177.844 177.300 -0.013 0.000 1.144 4 P CA 1.127 64.214 63.100 -0.023 0.000 0.800 4 P CB 0.263 31.951 31.700 -0.020 0.000 0.772 5 K N 1.409 121.801 120.400 -0.012 0.000 2.103 5 K HA -0.091 4.227 4.320 -0.002 0.000 0.207 5 K C 1.805 178.406 176.600 0.001 0.000 1.048 5 K CA 1.810 58.094 56.287 -0.005 0.000 0.930 5 K CB -1.063 31.435 32.500 -0.005 0.000 0.716 5 K HN 0.075 nan 8.250 nan 0.000 0.444 6 A N 0.348 123.169 122.820 0.003 0.000 2.387 6 A HA 0.177 4.495 4.320 -0.002 0.000 0.234 6 A C 1.553 179.152 177.584 0.024 0.000 1.253 6 A CA -0.222 51.826 52.037 0.019 0.000 0.894 6 A CB -0.290 18.730 19.000 0.035 0.000 0.963 6 A HN 0.297 nan 8.150 nan 0.000 0.508 7 L N 0.045 121.273 121.223 0.009 0.000 1.961 7 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 7 L C 2.252 179.131 176.870 0.014 0.000 1.072 7 L CA 2.773 57.619 54.840 0.010 0.000 0.749 7 L CB -1.335 40.721 42.059 -0.004 0.000 0.889 7 L HN 0.395 nan 8.230 nan 0.000 0.432 8 T N -0.338 114.219 114.554 0.005 0.000 2.759 8 T HA -0.262 4.086 4.350 -0.002 0.000 0.269 8 T C 1.682 176.377 174.700 -0.008 0.000 1.042 8 T CA 1.806 63.903 62.100 -0.005 0.000 1.140 8 T CB -0.124 68.740 68.868 -0.007 0.000 0.864 8 T HN 0.350 nan 8.240 nan 0.000 0.455 9 Q N 0.963 120.766 119.800 0.004 0.000 2.020 9 Q HA -0.076 4.262 4.340 -0.002 0.000 0.202 9 Q C 2.221 178.231 176.000 0.017 0.000 0.982 9 Q CA 1.658 57.465 55.803 0.007 0.000 0.838 9 Q CB -0.826 27.922 28.738 0.016 0.000 0.899 9 Q HN 0.354 nan 8.270 nan 0.000 0.423 10 V N 0.670 120.610 119.914 0.045 0.000 2.343 10 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 10 V C 2.372 178.490 176.094 0.041 0.000 1.051 10 V CA 1.755 64.099 62.300 0.073 0.000 1.036 10 V CB -0.610 31.312 31.823 0.165 0.000 0.654 10 V HN 0.417 nan 8.190 nan 0.000 0.451 11 L N 0.717 121.954 121.223 0.023 0.000 2.046 11 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 11 L C 2.700 179.555 176.870 -0.026 0.000 1.077 11 L CA 2.102 56.941 54.840 -0.001 0.000 0.747 11 L CB -0.902 41.146 42.059 -0.018 0.000 0.896 11 L HN 0.598 nan 8.230 nan 0.000 0.432 12 S N -1.040 114.638 115.700 -0.036 0.000 2.428 12 S HA -0.192 4.276 4.470 -0.002 0.000 0.230 12 S C 1.789 176.377 174.600 -0.020 0.000 1.014 12 S CA 0.598 58.772 58.200 -0.044 0.000 0.957 12 S CB -0.252 62.919 63.200 -0.049 0.000 0.784 12 S HN 0.466 nan 8.310 nan 0.000 0.499 13 Q N 0.633 120.426 119.800 -0.012 0.000 2.369 13 Q HA 0.224 4.562 4.340 -0.002 0.000 0.206 13 Q C 2.155 178.147 176.000 -0.014 0.000 0.963 13 Q CA 0.950 56.745 55.803 -0.013 0.000 0.894 13 Q CB -0.297 28.431 28.738 -0.017 0.000 0.965 13 Q HN 0.806 nan 8.270 nan 0.000 0.475 14 A N 0.770 123.586 122.820 -0.007 0.000 2.178 14 A HA -0.002 4.316 4.320 -0.002 0.000 0.211 14 A C 0.626 178.214 177.584 0.007 0.000 1.157 14 A CA 0.061 52.098 52.037 -0.001 0.000 0.780 14 A CB 0.184 19.191 19.000 0.012 0.000 0.828 14 A HN 0.177 nan 8.150 nan 0.000 0.476 15 N N 2.352 121.054 118.700 0.004 0.000 3.178 15 N HA 0.091 4.829 4.740 -0.002 0.000 0.300 15 N C -0.165 175.364 175.510 0.031 0.000 1.242 15 N CA 0.706 53.766 53.050 0.017 0.000 1.192 15 N CB 0.041 38.537 38.487 0.015 0.000 1.463 15 N HN 0.600 nan 8.380 nan 0.000 0.539 16 T N -4.912 109.655 114.554 0.023 0.000 2.910 16 T HA 0.603 4.951 4.350 -0.002 0.000 0.287 16 T C 1.053 175.766 174.700 0.022 0.000 1.050 16 T CA -0.369 61.743 62.100 0.021 0.000 1.011 16 T CB 1.987 70.860 68.868 0.008 0.000 1.195 16 T HN 0.203 nan 8.240 nan 0.000 0.540 17 G N -0.663 108.148 108.800 0.018 0.000 2.244 17 G HA2 0.114 4.072 3.960 -0.002 0.000 0.274 17 G HA3 0.114 4.072 3.960 -0.002 0.000 0.274 17 G C 1.045 175.954 174.900 0.016 0.000 1.002 17 G CA 1.020 46.128 45.100 0.014 0.000 0.740 17 G HN 2.274 nan 8.290 nan 0.000 0.516 18 G N -3.136 105.680 108.800 0.026 0.000 2.480 18 G HA2 0.057 4.016 3.960 -0.002 0.000 0.193 18 G HA3 0.057 4.016 3.960 -0.002 0.000 0.193 18 G C 0.321 175.239 174.900 0.030 0.000 1.004 18 G CA 0.169 45.283 45.100 0.024 0.000 0.696 18 G HN 1.464 nan 8.290 nan 0.000 0.478 19 V N 3.030 122.964 119.914 0.034 0.000 2.521 19 V HA 0.335 4.453 4.120 -0.002 0.000 0.286 19 V C 1.470 177.578 176.094 0.023 0.000 1.034 19 V CA 1.206 63.529 62.300 0.038 0.000 1.045 19 V CB 1.272 33.120 31.823 0.041 0.000 0.974 19 V HN 0.697 nan 8.190 nan 0.000 0.480 20 Q N 3.370 123.162 119.800 -0.014 0.000 2.350 20 Q HA 0.231 4.570 4.340 -0.002 0.000 0.225 20 Q C 0.438 176.320 176.000 -0.198 0.000 0.878 20 Q CA 0.364 56.078 55.803 -0.148 0.000 0.935 20 Q CB 0.842 29.373 28.738 -0.345 0.000 1.099 20 Q HN 0.735 nan 8.270 nan 0.000 0.527 21 S N -0.362 115.286 115.700 -0.086 0.000 2.535 21 S HA 0.606 5.074 4.470 -0.002 0.000 0.272 21 S C -0.881 173.688 174.600 -0.053 0.000 1.149 21 S CA -0.646 57.489 58.200 -0.108 0.000 0.888 21 S CB 2.112 65.258 63.200 -0.090 0.000 1.110 21 S HN 0.053 nan 8.310 nan 0.000 0.463 22 T N 2.995 117.511 114.554 -0.062 0.000 2.916 22 T HA 0.719 5.067 4.350 -0.002 0.000 0.298 22 T C -0.782 173.940 174.700 0.037 0.000 1.031 22 T CA -0.774 61.317 62.100 -0.015 0.000 0.993 22 T CB 0.999 69.859 68.868 -0.015 0.000 1.045 22 T HN 0.932 nan 8.240 nan 0.000 0.454 23 L N 0.862 122.112 121.223 0.044 0.000 2.424 23 L HA 0.922 5.260 4.340 -0.002 0.000 0.258 23 L C -1.666 175.202 176.870 -0.003 0.000 0.995 23 L CA -1.452 53.432 54.840 0.074 0.000 0.821 23 L CB 1.695 43.808 42.059 0.090 0.000 1.383 23 L HN 0.433 nan 8.230 nan 0.000 0.410 24 L N 3.332 124.553 121.223 -0.004 0.000 2.333 24 L HA 0.789 5.128 4.340 -0.002 0.000 0.280 24 L C -0.839 176.003 176.870 -0.047 0.000 1.004 24 L CA -0.247 54.570 54.840 -0.039 0.000 0.820 24 L CB 1.693 43.734 42.059 -0.031 0.000 1.247 24 L HN 0.745 nan 8.230 nan 0.000 0.416 25 L N 2.054 123.233 121.223 -0.075 0.000 2.341 25 L HA 0.730 5.068 4.340 -0.002 0.000 0.254 25 L C -0.522 176.298 176.870 -0.083 0.000 1.040 25 L CA -0.932 53.865 54.840 -0.071 0.000 0.837 25 L CB 1.878 43.892 42.059 -0.075 0.000 1.425 25 L HN 0.725 nan 8.230 nan 0.000 0.414 26 N N -0.897 117.764 118.700 -0.065 0.000 2.448 26 N HA 0.269 5.007 4.740 -0.002 0.000 0.274 26 N C -0.239 175.234 175.510 -0.061 0.000 1.239 26 N CA -0.856 52.156 53.050 -0.063 0.000 0.982 26 N CB 0.514 38.976 38.487 -0.042 0.000 1.199 26 N HN 0.645 nan 8.380 nan 0.000 0.576 27 N N -0.044 118.627 118.700 -0.048 0.000 2.348 27 N HA -0.176 4.562 4.740 -0.002 0.000 0.185 27 N C 0.815 176.330 175.510 0.008 0.000 1.019 27 N CA 1.114 54.153 53.050 -0.018 0.000 0.880 27 N CB -0.287 38.205 38.487 0.010 0.000 0.965 27 N HN 0.730 nan 8.380 nan 0.000 0.437 28 E N -0.909 119.290 120.200 -0.002 0.000 2.479 28 E HA 0.218 4.567 4.350 -0.002 0.000 0.193 28 E C 0.701 177.300 176.600 -0.002 0.000 1.049 28 E CA 0.385 56.788 56.400 0.005 0.000 0.870 28 E CB 0.056 29.756 29.700 0.001 0.000 0.944 28 E HN 0.113 nan 8.360 nan 0.000 0.492 29 G N 1.776 110.568 108.800 -0.013 0.000 2.132 29 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.234 29 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.234 29 G C 0.208 175.088 174.900 -0.033 0.000 0.989 29 G CA 0.308 45.395 45.100 -0.022 0.000 0.676 29 G HN 0.540 nan 8.290 nan 0.000 0.522 30 S N 0.831 116.512 115.700 -0.033 0.000 2.452 30 S HA 0.720 5.189 4.470 -0.002 0.000 0.284 30 S C 0.578 175.153 174.600 -0.041 0.000 1.171 30 S CA -1.080 57.099 58.200 -0.035 0.000 1.064 30 S CB 1.956 65.141 63.200 -0.026 0.000 0.967 30 S HN 0.444 nan 8.310 nan 0.000 0.484 31 L N 3.505 124.699 121.223 -0.048 0.000 2.559 31 L HA 0.099 4.438 4.340 -0.002 0.000 0.282 31 L C 0.988 177.843 176.870 -0.025 0.000 1.232 31 L CA 0.587 55.400 54.840 -0.045 0.000 0.885 31 L CB -0.138 41.886 42.059 -0.058 0.000 1.131 31 L HN 0.921 nan 8.230 nan 0.000 0.498 32 L N 2.493 123.706 121.223 -0.017 0.000 2.653 32 L HA 0.370 4.708 4.340 -0.002 0.000 0.230 32 L C 0.406 177.280 176.870 0.007 0.000 1.055 32 L CA 0.188 55.022 54.840 -0.011 0.000 0.880 32 L CB 0.391 42.437 42.059 -0.022 0.000 1.195 32 L HN 0.722 nan 8.230 nan 0.000 0.492 33 A N -0.897 121.938 122.820 0.024 0.000 2.594 33 A HA 0.630 4.949 4.320 -0.002 0.000 0.296 33 A C -2.273 175.384 177.584 0.122 0.000 1.061 33 A CA -0.283 51.785 52.037 0.052 0.000 0.689 33 A CB 1.502 20.516 19.000 0.023 0.000 1.280 33 A HN 0.030 nan 8.150 nan 0.000 0.406 34 Y N 0.960 121.236 120.300 -0.039 0.000 2.581 34 Y HA 0.720 5.269 4.550 -0.003 0.000 0.337 34 Y C -0.646 175.234 175.900 -0.033 0.000 1.108 34 Y CA -0.320 57.750 58.100 -0.050 0.000 1.033 34 Y CB 2.163 40.588 38.460 -0.058 0.000 1.318 34 Y HN 1.591 nan 8.280 nan 0.000 0.459 35 S N 2.509 117.675 115.700 -0.890 0.000 2.543 35 S HA 0.921 5.389 4.470 -0.002 0.000 0.273 35 S C -0.573 173.509 174.600 -0.862 0.000 1.152 35 S CA -0.171 57.587 58.200 -0.738 0.000 0.910 35 S CB 1.290 64.315 63.200 -0.290 0.000 1.105 35 S HN 2.056 nan 8.310 nan 0.000 0.465 36 G N 1.006 109.455 108.800 -0.584 0.000 2.346 36 G HA2 0.432 4.390 3.960 -0.002 0.000 0.294 36 G HA3 0.432 4.390 3.960 -0.002 0.000 0.294 36 G C -1.583 173.305 174.900 -0.021 0.000 1.294 36 G CA -0.133 44.804 45.100 -0.271 0.000 0.962 36 G HN 2.056 nan 8.290 nan 0.000 0.508 37 Y N -2.041 118.259 120.300 0.000 0.000 2.655 37 Y HA 0.903 5.451 4.550 -0.002 0.000 0.336 37 Y C 0.442 176.408 175.900 0.109 0.000 1.154 37 Y CA -0.537 57.600 58.100 0.061 0.000 1.055 37 Y CB 1.455 39.931 38.460 0.026 0.000 1.295 37 Y HN 2.529 nan 8.280 nan 0.000 0.465 38 G N 0.759 109.702 108.800 0.239 0.000 2.340 38 G HA2 0.164 4.123 3.960 -0.002 0.000 0.527 38 G HA3 0.164 4.123 3.960 -0.002 0.000 0.527 38 G C -1.403 173.580 174.900 0.137 0.000 1.381 38 G CA -0.326 44.866 45.100 0.154 0.000 1.001 38 G HN 1.179 nan 8.290 nan 0.000 0.626 39 D N -0.972 119.493 120.400 0.108 0.000 2.336 39 D HA 0.270 4.909 4.640 -0.002 0.000 0.228 39 D C 1.251 177.590 176.300 0.065 0.000 1.120 39 D CA 0.642 54.691 54.000 0.082 0.000 0.839 39 D CB 0.065 40.906 40.800 0.068 0.000 0.932 39 D HN 0.698 nan 8.370 nan 0.000 0.509 40 T N -2.422 112.176 114.554 0.074 0.000 2.837 40 T HA 0.216 4.564 4.350 -0.002 0.000 0.285 40 T C -0.163 174.530 174.700 -0.011 0.000 0.984 40 T CA -1.066 61.067 62.100 0.055 0.000 1.049 40 T CB 1.931 70.876 68.868 0.127 0.000 0.947 40 T HN 0.004 nan 8.240 nan 0.000 0.472 41 D N 1.605 121.980 120.400 -0.040 0.000 2.348 41 D HA 0.268 4.906 4.640 -0.002 0.000 0.253 41 D C 1.268 177.440 176.300 -0.212 0.000 1.161 41 D CA -0.269 53.668 54.000 -0.105 0.000 0.876 41 D CB 1.430 42.188 40.800 -0.070 0.000 1.160 41 D HN 0.712 nan 8.370 nan 0.000 0.459 42 A N 5.091 127.664 122.820 -0.412 0.000 2.024 42 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 42 A C 2.066 179.445 177.584 -0.342 0.000 1.164 42 A CA 1.118 52.783 52.037 -0.620 0.000 0.643 42 A CB -0.077 18.153 19.000 -1.283 0.000 0.806 42 A HN 0.661 nan 8.150 nan 0.000 0.451 43 R N -1.022 119.342 120.500 -0.226 0.000 2.115 43 R HA -0.010 4.328 4.340 -0.002 0.000 0.226 43 R C 1.940 178.183 176.300 -0.094 0.000 1.100 43 R CA 1.216 57.235 56.100 -0.135 0.000 0.980 43 R CB -0.318 29.926 30.300 -0.095 0.000 0.875 43 R HN 0.392 nan 8.270 nan 0.000 0.445 44 V N 0.266 120.129 119.914 -0.084 0.000 2.379 44 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 44 V C 2.047 178.124 176.094 -0.029 0.000 1.044 44 V CA 2.041 64.316 62.300 -0.041 0.000 1.036 44 V CB -0.391 31.418 31.823 -0.023 0.000 0.664 44 V HN 0.369 nan 8.190 nan 0.000 0.453 45 T N 0.670 115.190 114.554 -0.057 0.000 2.684 45 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 45 T C 2.066 176.745 174.700 -0.035 0.000 1.036 45 T CA 1.774 63.857 62.100 -0.028 0.000 1.148 45 T CB -0.475 68.297 68.868 -0.162 0.000 0.863 45 T HN 0.558 nan 8.240 nan 0.000 0.436 46 A N 1.294 124.062 122.820 -0.087 0.000 1.933 46 A HA 0.137 4.456 4.320 -0.002 0.000 0.218 46 A C 2.607 180.176 177.584 -0.025 0.000 1.175 46 A CA 1.875 53.873 52.037 -0.066 0.000 0.628 46 A CB -1.008 17.937 19.000 -0.091 0.000 0.814 46 A HN 0.521 nan 8.150 nan 0.000 0.444 47 A N -0.144 122.664 122.820 -0.019 0.000 1.897 47 A HA -0.002 4.316 4.320 -0.002 0.000 0.215 47 A C 2.115 179.714 177.584 0.026 0.000 1.181 47 A CA 1.389 53.427 52.037 0.001 0.000 0.620 47 A CB -0.524 18.473 19.000 -0.005 0.000 0.821 47 A HN 0.481 nan 8.150 nan 0.000 0.443 48 I N -0.262 120.328 120.570 0.034 0.000 2.252 48 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 48 I C 2.978 179.146 176.117 0.084 0.000 1.102 48 I CA 0.999 62.333 61.300 0.058 0.000 1.385 48 I CB -0.368 37.672 38.000 0.066 0.000 1.064 48 I HN 0.354 nan 8.210 nan 0.000 0.414 49 A N 0.972 123.842 122.820 0.084 0.000 1.902 49 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 49 A C 2.517 180.183 177.584 0.137 0.000 1.181 49 A CA 2.318 54.421 52.037 0.110 0.000 0.623 49 A CB -0.879 18.163 19.000 0.070 0.000 0.818 49 A HN 0.532 nan 8.150 nan 0.000 0.443 50 S N 0.119 115.873 115.700 0.091 0.000 2.383 50 S HA -0.188 4.281 4.470 -0.002 0.000 0.227 50 S C 1.856 176.553 174.600 0.161 0.000 1.026 50 S CA 1.366 59.634 58.200 0.113 0.000 0.981 50 S CB -0.574 62.654 63.200 0.047 0.000 0.818 50 S HN 0.566 nan 8.310 nan 0.000 0.472 51 N N 1.927 120.695 118.700 0.112 0.000 2.171 51 N HA 0.091 4.829 4.740 -0.002 0.000 0.184 51 N C 1.605 177.178 175.510 0.105 0.000 1.021 51 N CA 1.386 54.490 53.050 0.090 0.000 0.854 51 N CB -0.490 38.029 38.487 0.054 0.000 0.994 51 N HN 0.533 nan 8.380 nan 0.000 0.426 52 I N -0.422 120.233 120.570 0.141 0.000 2.252 52 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 52 I C 2.319 178.580 176.117 0.241 0.000 1.102 52 I CA 0.656 62.062 61.300 0.176 0.000 1.385 52 I CB -0.303 37.818 38.000 0.201 0.000 1.064 52 I HN 0.330 nan 8.210 nan 0.000 0.414 53 W N 2.312 123.670 121.300 0.096 0.000 2.355 53 W HA -0.231 4.428 4.660 -0.002 0.000 0.309 53 W C 2.523 179.091 176.519 0.082 0.000 1.206 53 W CA 1.925 59.322 57.345 0.086 0.000 1.284 53 W CB -0.163 29.313 29.460 0.026 0.000 1.145 53 W HN 0.123 nan 8.180 nan 0.000 0.502 54 A N 1.121 124.065 122.820 0.206 0.000 1.902 54 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 54 A C 2.217 179.777 177.584 -0.041 0.000 1.181 54 A CA 2.856 54.949 52.037 0.094 0.000 0.623 54 A CB -1.334 17.739 19.000 0.123 0.000 0.818 54 A HN 0.332 nan 8.150 nan 0.000 0.443 55 A N -1.244 121.544 122.820 -0.054 0.000 1.865 55 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 55 A C 2.107 179.558 177.584 -0.221 0.000 1.191 55 A CA 1.659 53.603 52.037 -0.155 0.000 0.623 55 A CB -0.929 17.937 19.000 -0.223 0.000 0.826 55 A HN 0.613 nan 8.150 nan 0.000 0.444 56 Y N -0.550 119.640 120.300 -0.184 0.000 2.373 56 Y HA -0.134 4.415 4.550 -0.003 0.000 0.293 56 Y C 2.295 178.006 175.900 -0.316 0.000 1.129 56 Y CA 1.158 59.119 58.100 -0.232 0.000 1.226 56 Y CB -0.160 38.144 38.460 -0.260 0.000 1.000 56 Y HN 0.463 nan 8.280 nan 0.000 0.549 57 D N 0.162 120.389 120.400 -0.288 0.000 2.097 57 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 57 D C 1.995 178.215 176.300 -0.133 0.000 0.984 57 D CA 1.380 55.186 54.000 -0.324 0.000 0.826 57 D CB 0.058 40.631 40.800 -0.377 0.000 0.973 57 D HN 0.155 nan 8.370 nan 0.000 0.460 58 R N 0.063 120.505 120.500 -0.096 0.000 2.096 58 R HA -0.059 4.279 4.340 -0.002 0.000 0.235 58 R C 2.353 178.619 176.300 -0.057 0.000 1.127 58 R CA 1.102 57.167 56.100 -0.058 0.000 0.968 58 R CB -0.518 29.752 30.300 -0.051 0.000 0.861 58 R HN 0.339 nan 8.270 nan 0.000 0.440 59 N N 0.116 118.773 118.700 -0.072 0.000 2.061 59 N HA -0.171 4.568 4.740 -0.002 0.000 0.193 59 N C 1.925 177.419 175.510 -0.027 0.000 1.030 59 N CA 1.187 54.206 53.050 -0.051 0.000 0.856 59 N CB -0.186 38.272 38.487 -0.050 0.000 1.023 59 N HN 0.299 nan 8.380 nan 0.000 0.424 60 G N 0.569 109.348 108.800 -0.034 0.000 2.479 60 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 60 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 60 G C 1.197 176.084 174.900 -0.021 0.000 1.115 60 G CA 0.485 45.568 45.100 -0.028 0.000 0.757 60 G HN 0.388 nan 8.290 nan 0.000 0.560 61 N N 0.394 119.080 118.700 -0.024 0.000 2.521 61 N HA -0.017 4.721 4.740 -0.002 0.000 0.188 61 N C 1.959 177.467 175.510 -0.003 0.000 1.146 61 N CA 0.268 53.307 53.050 -0.019 0.000 0.893 61 N CB 0.064 38.539 38.487 -0.020 0.000 0.975 61 N HN 0.527 nan 8.380 nan 0.000 0.451 62 Q N 0.093 119.895 119.800 0.003 0.000 2.435 62 Q HA 0.147 4.486 4.340 -0.002 0.000 0.207 62 Q C 0.480 176.506 176.000 0.044 0.000 0.956 62 Q CA 0.110 55.925 55.803 0.020 0.000 0.917 62 Q CB 0.286 29.031 28.738 0.012 0.000 0.997 62 Q HN 0.235 nan 8.270 nan 0.000 0.497 63 A N 0.317 123.159 122.820 0.037 0.000 2.388 63 A HA 0.094 4.413 4.320 -0.002 0.000 0.257 63 A C 0.408 178.045 177.584 0.089 0.000 1.095 63 A CA -0.404 51.671 52.037 0.063 0.000 0.791 63 A CB 0.107 19.128 19.000 0.035 0.000 1.029 63 A HN 0.327 nan 8.150 nan 0.000 0.489 64 F N 2.345 122.294 119.950 -0.002 0.000 2.134 64 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 64 F C 1.078 176.878 175.800 0.001 0.000 1.097 64 F CA 1.721 59.721 58.000 -0.001 0.000 1.264 64 F CB 0.020 39.020 39.000 -0.001 0.000 1.001 64 F HN 0.674 nan 8.300 nan 0.000 0.479 65 N N 0.611 119.232 118.700 -0.132 0.000 2.472 65 N HA 0.044 4.782 4.740 -0.002 0.000 0.289 65 N C -0.982 174.459 175.510 -0.114 0.000 1.156 65 N CA -0.451 52.468 53.050 -0.217 0.000 0.940 65 N CB 1.256 39.707 38.487 -0.059 0.000 1.200 65 N HN 0.005 nan 8.380 nan 0.000 0.511 66 E N 1.147 121.280 120.200 -0.112 0.000 2.463 66 E HA -0.086 4.263 4.350 -0.002 0.000 0.248 66 E C -1.237 175.347 176.600 -0.027 0.000 1.106 66 E CA 0.720 57.083 56.400 -0.062 0.000 0.946 66 E CB -0.095 29.573 29.700 -0.053 0.000 0.971 66 E HN 0.339 nan 8.360 nan 0.000 0.478 67 D N 3.690 124.080 120.400 -0.017 0.000 2.846 67 D HA 0.068 4.706 4.640 -0.002 0.000 0.279 67 D C -1.054 175.244 176.300 -0.003 0.000 1.222 67 D CA -0.217 53.781 54.000 -0.003 0.000 0.769 67 D CB -0.040 40.761 40.800 0.002 0.000 1.299 67 D HN 0.415 nan 8.370 nan 0.000 0.537 68 S N 0.194 115.897 115.700 0.005 0.000 2.593 68 S HA 0.287 4.756 4.470 -0.002 0.000 0.269 68 S C 0.753 175.357 174.600 0.007 0.000 1.334 68 S CA -0.787 57.417 58.200 0.007 0.000 1.015 68 S CB 1.453 64.673 63.200 0.034 0.000 0.912 68 S HN 0.442 nan 8.310 nan 0.000 0.541 69 L N 1.754 122.947 121.223 -0.049 0.000 2.499 69 L HA 0.126 4.465 4.340 -0.002 0.000 0.273 69 L C 0.906 177.818 176.870 0.072 0.000 1.195 69 L CA 0.293 55.055 54.840 -0.131 0.000 0.882 69 L CB 0.372 42.141 42.059 -0.482 0.000 1.133 69 L HN 0.906 nan 8.230 nan 0.000 0.483 70 K N 4.784 125.279 120.400 0.158 0.000 2.474 70 K HA 0.210 4.529 4.320 -0.002 0.000 0.202 70 K C -0.568 176.343 176.600 0.518 0.000 1.248 70 K CA 0.071 56.564 56.287 0.343 0.000 0.946 70 K CB 1.197 33.837 32.500 0.233 0.000 1.102 70 K HN 0.403 nan 8.250 nan 0.000 0.541 71 F N 0.760 120.849 119.950 0.232 0.000 2.665 71 F HA 0.429 4.954 4.527 -0.003 0.000 0.308 71 F C -1.757 174.125 175.800 0.137 0.000 1.112 71 F CA -0.918 57.228 58.000 0.243 0.000 0.972 71 F CB 1.635 40.710 39.000 0.124 0.000 1.295 71 F HN -0.273 nan 8.300 nan 0.000 0.440 72 I N 6.198 126.875 120.570 0.177 0.000 2.499 72 I HA 0.449 4.617 4.170 -0.002 0.000 0.288 72 I C -1.063 175.169 176.117 0.192 0.000 1.048 72 I CA -0.494 60.881 61.300 0.125 0.000 1.062 72 I CB 1.869 39.904 38.000 0.058 0.000 1.238 72 I HN 0.412 nan 8.210 nan 0.000 0.426 79 G N 0.648 109.398 108.800 -0.082 0.000 2.321 79 G HA2 0.387 4.346 3.960 -0.002 0.000 0.298 79 G HA3 0.387 4.346 3.960 -0.002 0.000 0.298 79 G C -1.662 173.174 174.900 -0.106 0.000 1.385 79 G CA -1.038 43.997 45.100 -0.109 0.000 0.856 79 G HN -0.037 nan 8.290 nan 0.000 0.584 80 R N -1.049 119.395 120.500 -0.094 0.000 2.740 80 R HA 0.773 5.112 4.340 -0.002 0.000 0.282 80 R C -1.015 175.273 176.300 -0.019 0.000 0.969 80 R CA -0.860 55.220 56.100 -0.033 0.000 0.918 80 R CB 2.684 32.969 30.300 -0.025 0.000 1.175 80 R HN 0.397 nan 8.270 nan 0.000 0.464 81 V N 1.028 120.968 119.914 0.044 0.000 2.735 81 V HA 0.734 4.852 4.120 -0.002 0.000 0.310 81 V C -0.670 175.520 176.094 0.160 0.000 1.061 81 V CA -0.888 61.470 62.300 0.097 0.000 0.913 81 V CB 1.880 33.739 31.823 0.058 0.000 1.005 81 V HN 0.925 nan 8.190 nan 0.000 0.428 82 A N 5.223 128.141 122.820 0.162 0.000 2.355 82 A HA 0.961 5.279 4.320 -0.002 0.000 0.317 82 A C -1.018 176.532 177.584 -0.057 0.000 1.094 82 A CA -0.515 51.588 52.037 0.110 0.000 0.764 82 A CB 1.037 20.164 19.000 0.212 0.000 1.230 82 A HN 0.757 nan 8.150 nan 0.000 0.448 83 I N 1.313 121.743 120.570 -0.233 0.000 2.534 83 I HA 0.628 4.797 4.170 -0.002 0.000 0.288 83 I C -0.129 175.711 176.117 -0.461 0.000 1.077 83 I CA -0.236 60.934 61.300 -0.217 0.000 1.051 83 I CB 2.568 40.606 38.000 0.063 0.000 1.234 83 I HN 0.702 nan 8.210 nan 0.000 0.425 84 T N 4.568 118.782 114.554 -0.566 0.000 2.739 84 T HA 0.477 4.826 4.350 -0.002 0.000 0.303 84 T C -1.203 173.111 174.700 -0.644 0.000 1.389 84 T CA -0.667 61.067 62.100 -0.610 0.000 1.001 84 T CB 1.807 70.313 68.868 -0.603 0.000 1.436 84 T HN 0.514 nan 8.240 nan 0.000 0.500 85 R N 0.744 120.954 120.500 -0.483 0.000 2.500 85 R HA 0.706 5.044 4.340 -0.002 0.000 0.277 85 R C -1.153 175.039 176.300 -0.180 0.000 1.026 85 R CA -0.692 55.182 56.100 -0.376 0.000 1.058 85 R CB 1.519 31.673 30.300 -0.242 0.000 1.078 85 R HN 0.344 nan 8.270 nan 0.000 0.509 86 V N 2.925 122.742 119.914 -0.162 0.000 2.445 86 V HA 0.316 4.435 4.120 -0.002 0.000 0.283 86 V C 0.425 176.470 176.094 -0.083 0.000 1.014 86 V CA 0.344 62.588 62.300 -0.093 0.000 0.852 86 V CB 0.629 32.398 31.823 -0.089 0.000 1.021 86 V HN 1.157 nan 8.190 nan 0.000 0.435 87 A N 5.166 127.954 122.820 -0.054 0.000 5.277 87 A HA -0.311 4.008 4.320 -0.002 0.000 0.304 87 A C 1.039 178.593 177.584 -0.049 0.000 1.976 87 A CA 1.857 53.869 52.037 -0.042 0.000 0.715 87 A CB -1.400 17.574 19.000 -0.044 0.000 1.275 87 A HN 1.538 nan 8.150 nan 0.000 0.367 88 N N -0.158 118.510 118.700 -0.052 0.000 2.238 88 N HA 0.526 5.264 4.740 -0.002 0.000 0.222 88 N C 0.163 175.618 175.510 -0.091 0.000 1.133 88 N CA -0.050 52.968 53.050 -0.053 0.000 0.854 88 N CB -0.023 38.449 38.487 -0.026 0.000 1.041 88 N HN 0.647 nan 8.380 nan 0.000 0.510 89 L N 0.089 121.240 121.223 -0.119 0.000 2.335 89 L HA 0.598 4.937 4.340 -0.002 0.000 0.268 89 L C -0.232 176.492 176.870 -0.243 0.000 1.016 89 L CA -1.317 53.435 54.840 -0.146 0.000 0.805 89 L CB 1.238 43.233 42.059 -0.108 0.000 1.311 89 L HN 0.029 nan 8.230 nan 0.000 0.456 90 L N 1.438 122.507 121.223 -0.257 0.000 2.362 90 L HA 0.542 4.880 4.340 -0.002 0.000 0.271 90 L C -1.039 175.684 176.870 -0.246 0.000 1.002 90 L CA -0.651 53.969 54.840 -0.366 0.000 0.818 90 L CB 2.330 44.134 42.059 -0.425 0.000 1.298 90 L HN 0.316 nan 8.230 nan 0.000 0.420 91 L N 2.207 123.273 121.223 -0.263 0.000 2.329 91 L HA 0.704 5.043 4.340 -0.002 0.000 0.279 91 L C -0.680 176.098 176.870 -0.152 0.000 1.014 91 L CA 0.113 54.855 54.840 -0.163 0.000 0.814 91 L CB 1.659 43.639 42.059 -0.132 0.000 1.257 91 L HN 0.782 nan 8.230 nan 0.000 0.424 95 A N 3.630 126.508 122.820 0.097 0.000 2.515 95 A HA 0.731 5.049 4.320 -0.002 0.000 0.296 95 A C -1.476 176.100 177.584 -0.013 0.000 1.094 95 A CA -1.091 50.969 52.037 0.039 0.000 0.718 95 A CB 1.828 20.851 19.000 0.038 0.000 1.307 95 A HN 0.638 nan 8.150 nan 0.000 0.408 96 K N 0.734 121.125 120.400 -0.014 0.000 2.258 96 K HA 0.135 4.454 4.320 -0.002 0.000 0.264 96 K C 0.373 176.938 176.600 -0.057 0.000 1.007 96 K CA -0.472 55.798 56.287 -0.029 0.000 0.941 96 K CB 0.668 33.163 32.500 -0.009 0.000 0.966 96 K HN 0.667 nan 8.250 nan 0.000 0.480 97 E N 0.804 120.965 120.200 -0.066 0.000 2.219 97 E HA -0.173 4.176 4.350 -0.002 0.000 0.198 97 E C 1.685 178.216 176.600 -0.115 0.000 0.998 97 E CA 1.788 58.130 56.400 -0.096 0.000 0.818 97 E CB -0.278 29.379 29.700 -0.072 0.000 0.741 97 E HN 0.776 nan 8.360 nan 0.000 0.477 98 T N -2.081 112.426 114.554 -0.078 0.000 3.163 98 T HA 0.039 4.387 4.350 -0.002 0.000 0.260 98 T C 0.922 175.570 174.700 -0.085 0.000 1.156 98 T CA -0.035 62.021 62.100 -0.074 0.000 1.072 98 T CB -0.037 68.806 68.868 -0.041 0.000 0.937 98 T HN -0.201 nan 8.240 nan 0.000 0.528 99 V N 2.384 122.240 119.914 -0.098 0.000 2.385 99 V HA 0.582 4.700 4.120 -0.002 0.000 0.269 99 V C 1.342 177.338 176.094 -0.163 0.000 1.043 99 V CA -1.008 61.239 62.300 -0.089 0.000 0.906 99 V CB 0.382 32.177 31.823 -0.047 0.000 0.995 99 V HN 0.565 nan 8.190 nan 0.000 0.467 100 G N 3.013 111.732 108.800 -0.136 0.000 2.559 100 G HA2 0.155 4.113 3.960 -0.002 0.000 0.235 100 G HA3 0.155 4.113 3.960 -0.002 0.000 0.235 100 G C 0.545 175.366 174.900 -0.132 0.000 1.266 100 G CA -0.103 44.893 45.100 -0.174 0.000 0.847 100 G HN 0.627 nan 8.290 nan 0.000 0.583 101 F N 1.682 121.632 119.950 0.000 0.000 2.134 101 F HA -0.009 4.516 4.527 -0.002 0.000 0.299 101 F C 2.521 178.305 175.800 -0.026 0.000 1.097 101 F CA 0.808 58.807 58.000 -0.002 0.000 1.264 101 F CB -0.364 38.631 39.000 -0.008 0.000 1.001 101 F HN 0.561 nan 8.300 nan 0.000 0.479 105 K N 0.664 121.091 120.400 0.045 0.000 2.057 105 K HA 0.003 4.321 4.320 -0.002 0.000 0.207 105 K C 1.740 178.274 176.600 -0.111 0.000 1.049 105 K CA 1.707 57.883 56.287 -0.185 0.000 0.931 105 K CB -0.048 32.169 32.500 -0.472 0.000 0.714 105 K HN 0.471 nan 8.250 nan 0.000 0.440 106 A N 1.483 124.271 122.820 -0.054 0.000 1.902 106 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 106 A C 1.898 179.501 177.584 0.031 0.000 1.181 106 A CA 1.626 53.651 52.037 -0.020 0.000 0.623 106 A CB -0.326 18.666 19.000 -0.014 0.000 0.818 106 A HN 0.300 nan 8.150 nan 0.000 0.443 107 K N -0.447 119.985 120.400 0.054 0.000 2.057 107 K HA -0.016 4.302 4.320 -0.002 0.000 0.206 107 K C 2.329 178.993 176.600 0.106 0.000 1.050 107 K CA 1.035 57.361 56.287 0.066 0.000 0.935 107 K CB -0.286 32.250 32.500 0.061 0.000 0.715 107 K HN 0.438 nan 8.250 nan 0.000 0.439 108 A N 1.577 124.505 122.820 0.179 0.000 1.898 108 A HA -0.204 4.114 4.320 -0.002 0.000 0.216 108 A C 2.046 179.768 177.584 0.228 0.000 1.181 108 A CA 1.244 53.422 52.037 0.234 0.000 0.620 108 A CB -0.418 18.836 19.000 0.424 0.000 0.819 108 A HN 0.290 nan 8.150 nan 0.000 0.442 109 Q N -0.577 119.364 119.800 0.235 0.000 2.124 109 Q HA -0.125 4.213 4.340 -0.002 0.000 0.202 109 Q C 2.398 178.468 176.000 0.116 0.000 0.977 109 Q CA 1.344 57.253 55.803 0.178 0.000 0.850 109 Q CB -0.391 28.401 28.738 0.090 0.000 0.901 109 Q HN 0.687 nan 8.270 nan 0.000 0.429 110 A N 0.896 123.770 122.820 0.090 0.000 1.898 110 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 110 A C 2.039 179.684 177.584 0.101 0.000 1.181 110 A CA 1.085 53.166 52.037 0.073 0.000 0.620 110 A CB -0.510 18.514 19.000 0.040 0.000 0.819 110 A HN 0.330 nan 8.150 nan 0.000 0.442 111 L N -0.187 121.099 121.223 0.105 0.000 2.056 111 L HA -0.067 4.271 4.340 -0.002 0.000 0.207 111 L C 2.372 179.324 176.870 0.137 0.000 1.078 111 L CA 1.711 56.629 54.840 0.130 0.000 0.749 111 L CB -0.566 41.551 42.059 0.097 0.000 0.901 111 L HN 0.137 nan 8.230 nan 0.000 0.433 112 V N -0.113 119.864 119.914 0.105 0.000 2.287 112 V HA -0.388 3.731 4.120 -0.002 0.000 0.248 112 V C 2.636 178.774 176.094 0.073 0.000 1.053 112 V CA 2.228 64.571 62.300 0.073 0.000 1.027 112 V CB -0.690 31.181 31.823 0.081 0.000 0.646 112 V HN 0.689 nan 8.190 nan 0.000 0.447 113 Q N -1.254 118.604 119.800 0.097 0.000 2.096 113 Q HA -0.276 4.062 4.340 -0.002 0.000 0.204 113 Q C 2.238 178.309 176.000 0.118 0.000 0.982 113 Q CA 2.301 58.159 55.803 0.092 0.000 0.850 113 Q CB -0.275 28.519 28.738 0.094 0.000 0.901 113 Q HN 0.753 nan 8.270 nan 0.000 0.422 114 Y N 0.566 120.874 120.300 0.013 0.000 2.263 114 Y HA -0.108 4.441 4.550 -0.003 0.000 0.292 114 Y C 1.687 177.588 175.900 0.002 0.000 1.130 114 Y CA 1.285 59.389 58.100 0.007 0.000 1.179 114 Y CB -0.082 38.383 38.460 0.007 0.000 0.998 114 Y HN 0.100 nan 8.280 nan 0.000 0.532 115 L N -0.335 120.857 121.223 -0.052 0.000 2.156 115 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 115 L C 2.138 178.928 176.870 -0.134 0.000 1.095 115 L CA 1.442 56.197 54.840 -0.141 0.000 0.770 115 L CB -0.439 41.597 42.059 -0.039 0.000 0.914 115 L HN 0.209 nan 8.230 nan 0.000 0.439 116 E N -0.315 119.840 120.200 -0.074 0.000 2.285 116 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 116 E C 0.123 176.681 176.600 -0.070 0.000 0.997 116 E CA 0.433 56.799 56.400 -0.058 0.000 0.845 116 E CB 0.418 30.105 29.700 -0.021 0.000 0.782 116 E HN 0.108 nan 8.360 nan 0.000 0.491 117 E N -1.032 119.114 120.200 -0.090 0.000 2.647 117 E HA 0.098 4.446 4.350 -0.002 0.000 0.387 117 E C -2.514 174.036 176.600 -0.084 0.000 0.996 117 E CA -1.172 55.180 56.400 -0.080 0.000 0.735 117 E CB 0.661 30.343 29.700 -0.029 0.000 1.559 117 E HN -0.207 nan 8.360 nan 0.000 0.385 118 P HA -0.151 nan 4.420 nan 0.000 0.218 118 P C 1.269 178.607 177.300 0.063 0.000 1.146 118 P CA 0.473 63.491 63.100 -0.138 0.000 0.813 118 P CB 0.247 31.795 31.700 -0.253 0.000 0.778 119 L N -1.003 120.231 121.223 0.017 0.000 2.450 119 L HA -0.095 4.244 4.340 -0.002 0.000 0.224 119 L C 1.836 178.736 176.870 0.050 0.000 1.149 119 L CA 1.846 56.706 54.840 0.034 0.000 0.816 119 L CB -1.837 40.229 42.059 0.012 0.000 0.932 119 L HN 0.056 nan 8.230 nan 0.000 0.449 120 T N -0.161 114.431 114.554 0.064 0.000 2.897 120 T HA -0.127 4.221 4.350 -0.002 0.000 0.271 120 T C 0.914 175.661 174.700 0.078 0.000 1.084 120 T CA 0.753 62.896 62.100 0.071 0.000 1.123 120 T CB -0.044 68.878 68.868 0.091 0.000 0.865 120 T HN 0.356 nan 8.240 nan 0.000 0.496 121 Q N 1.734 121.595 119.800 0.101 0.000 2.296 121 Q HA 0.515 4.854 4.340 -0.002 0.000 0.257 121 Q C -0.071 175.958 176.000 0.050 0.000 0.942 121 Q CA -0.270 55.577 55.803 0.074 0.000 0.939 121 Q CB 1.479 30.270 28.738 0.087 0.000 1.198 121 Q HN 0.339 nan 8.270 nan 0.000 0.429 122 V N -2.095 117.838 119.914 0.032 0.000 3.130 122 V HA 1.017 5.136 4.120 -0.002 0.000 0.308 122 V C -1.139 174.965 176.094 0.015 0.000 1.413 122 V CA -0.876 61.438 62.300 0.024 0.000 1.053 122 V CB 1.612 33.448 31.823 0.022 0.000 1.075 122 V HN 0.840 nan 8.190 nan 0.000 0.465 123 A N 0.000 122.828 122.820 0.013 0.000 2.254 123 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 123 A CA 0.000 52.042 52.037 0.009 0.000 0.836 123 A CB 0.000 19.004 19.000 0.007 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486