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 2bf2_1_B DATA FIRST_RESID 4 DATA SEQUENCE ADQALHNNNV GPIIRAGDLV EPVIETAEID NPGKEITVED RRAYVRIAAE DATA SEQUENCE GELILTRKTL EEQLGRPFNM QELEINLASF AGQIQADEDQ IRFYFDKTM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.450 177.584 -0.224 0.000 1.274 4 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 4 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 5 D N -0.802 119.485 120.400 -0.188 0.000 10.579 5 D HA -0.172 4.468 4.640 -0.000 0.000 0.361 5 D C -0.597 175.552 176.300 -0.252 0.000 3.052 5 D CA 1.066 54.966 54.000 -0.167 0.000 2.480 5 D CB -0.946 39.776 40.800 -0.129 0.000 1.162 5 D HN 0.495 nan 8.370 nan 0.000 0.997 6 Q N 0.023 119.747 119.800 -0.126 0.000 2.212 6 Q HA 0.410 4.750 4.340 -0.000 0.000 0.213 6 Q C 1.346 177.309 176.000 -0.061 0.000 0.874 6 Q CA 0.520 56.289 55.803 -0.057 0.000 0.965 6 Q CB 0.586 29.346 28.738 0.035 0.000 1.074 6 Q HN 0.509 nan 8.270 nan 0.000 0.473 7 A N 0.514 123.254 122.820 -0.134 0.000 1.943 7 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 7 A C 1.923 179.433 177.584 -0.125 0.000 1.181 7 A CA 0.391 52.349 52.037 -0.132 0.000 0.653 7 A CB -0.158 18.713 19.000 -0.216 0.000 0.833 7 A HN 0.354 nan 8.150 nan 0.000 0.451 8 L N -0.641 120.449 121.223 -0.222 0.000 2.083 8 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 8 L C 1.678 178.476 176.870 -0.121 0.000 1.083 8 L CA 1.981 56.684 54.840 -0.228 0.000 0.752 8 L CB -0.600 41.226 42.059 -0.388 0.000 0.899 8 L HN 0.496 nan 8.230 nan 0.000 0.433 9 H N -1.601 117.456 119.070 -0.021 0.000 2.551 9 H HA 0.252 4.808 4.556 -0.000 0.000 0.271 9 H C 0.371 175.840 175.328 0.235 0.000 0.984 9 H CA -0.467 55.596 56.048 0.025 0.000 1.164 9 H CB -0.537 29.241 29.762 0.026 0.000 1.437 9 H HN 0.287 nan 8.280 nan 0.000 0.550 10 N N 2.193 121.050 118.700 0.263 0.000 2.454 10 N HA -0.088 4.652 4.740 -0.000 0.000 0.260 10 N C 0.845 176.566 175.510 0.352 0.000 1.218 10 N CA 0.041 53.232 53.050 0.235 0.000 0.904 10 N CB 0.617 39.170 38.487 0.110 0.000 1.065 10 N HN 0.317 nan 8.380 nan 0.000 0.462 11 N N 1.772 120.555 118.700 0.138 0.000 2.354 11 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 11 N C -0.560 174.941 175.510 -0.015 0.000 1.021 11 N CA 0.761 53.722 53.050 -0.149 0.000 0.887 11 N CB -0.217 38.021 38.487 -0.416 0.000 0.974 11 N HN 0.373 nan 8.380 nan 0.000 0.437 12 N N 1.164 119.878 118.700 0.022 0.000 2.402 12 N HA 0.172 4.912 4.740 -0.000 0.000 0.252 12 N C -0.618 174.930 175.510 0.064 0.000 1.118 12 N CA -0.307 52.761 53.050 0.031 0.000 0.945 12 N CB 1.308 39.800 38.487 0.008 0.000 1.147 12 N HN 0.167 nan 8.380 nan 0.000 0.495 13 V N -0.623 119.343 119.914 0.086 0.000 2.715 13 V HA 1.074 5.194 4.120 -0.000 0.000 0.310 13 V C 0.637 176.737 176.094 0.010 0.000 1.054 13 V CA -0.591 61.776 62.300 0.112 0.000 0.928 13 V CB 1.364 33.324 31.823 0.227 0.000 1.007 13 V HN 0.719 nan 8.190 nan 0.000 0.437 14 G N 2.675 111.391 108.800 -0.141 0.000 2.356 14 G HA2 0.383 4.343 3.960 -0.000 0.000 0.288 14 G HA3 0.383 4.343 3.960 -0.000 0.000 0.288 14 G C -3.553 170.854 174.900 -0.823 0.000 1.302 14 G CA -0.208 44.512 45.100 -0.634 0.000 0.887 14 G HN 0.785 nan 8.290 nan 0.000 0.521 15 P HA 0.580 nan 4.420 nan 0.000 0.281 15 P C -0.534 176.678 177.300 -0.147 0.000 1.249 15 P CA -0.294 62.533 63.100 -0.456 0.000 0.810 15 P CB 1.366 32.888 31.700 -0.296 0.000 1.008 16 I N 3.048 123.612 120.570 -0.009 0.000 2.389 16 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 16 I C 0.294 176.473 176.117 0.102 0.000 0.999 16 I CA -0.748 60.572 61.300 0.033 0.000 1.129 16 I CB 1.325 39.329 38.000 0.008 0.000 1.288 16 I HN 0.136 nan 8.210 nan 0.000 0.444 17 I N 5.127 125.772 120.570 0.125 0.000 2.646 17 I HA 0.427 4.597 4.170 -0.000 0.000 0.299 17 I C 0.273 176.501 176.117 0.186 0.000 1.036 17 I CA -0.908 60.481 61.300 0.147 0.000 1.074 17 I CB 2.280 40.337 38.000 0.094 0.000 1.258 17 I HN 0.523 nan 8.210 nan 0.000 0.430 18 R N 2.784 123.387 120.500 0.171 0.000 2.590 18 R HA 0.376 4.716 4.340 -0.000 0.000 0.274 18 R C 0.013 176.298 176.300 -0.024 0.000 1.061 18 R CA -0.200 55.914 56.100 0.023 0.000 1.081 18 R CB 0.790 31.089 30.300 -0.001 0.000 0.984 18 R HN 0.779 nan 8.270 nan 0.000 0.448 19 A N 2.247 125.009 122.820 -0.096 0.000 2.555 19 A HA 0.416 4.736 4.320 -0.000 0.000 0.233 19 A C 0.639 178.200 177.584 -0.040 0.000 1.060 19 A CA 0.917 52.918 52.037 -0.061 0.000 0.759 19 A CB -0.012 18.936 19.000 -0.086 0.000 0.995 19 A HN 0.943 nan 8.150 nan 0.000 0.506 20 G N 0.373 109.162 108.800 -0.018 0.000 2.339 20 G HA2 0.178 4.138 3.960 -0.000 0.000 0.275 20 G HA3 0.178 4.138 3.960 -0.000 0.000 0.275 20 G C -0.133 174.770 174.900 0.005 0.000 1.323 20 G CA 0.134 45.230 45.100 -0.007 0.000 0.927 20 G HN 0.454 nan 8.290 nan 0.000 0.486 21 D N -0.462 119.946 120.400 0.013 0.000 2.350 21 D HA -0.015 4.625 4.640 -0.000 0.000 0.216 21 D C 2.223 178.537 176.300 0.023 0.000 0.968 21 D CA 0.614 54.624 54.000 0.017 0.000 0.894 21 D CB 0.377 41.191 40.800 0.024 0.000 0.909 21 D HN 0.118 nan 8.370 nan 0.000 0.520 22 L N -0.272 120.970 121.223 0.032 0.000 2.463 22 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 22 L C 2.114 178.995 176.870 0.018 0.000 1.088 22 L CA 0.511 55.374 54.840 0.038 0.000 0.849 22 L CB 0.065 42.169 42.059 0.075 0.000 1.012 22 L HN -0.202 nan 8.230 nan 0.000 0.468 23 V N -0.316 119.607 119.914 0.015 0.000 2.219 23 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 23 V C 2.617 178.709 176.094 -0.004 0.000 1.053 23 V CA 1.963 64.268 62.300 0.008 0.000 1.009 23 V CB -0.457 31.369 31.823 0.005 0.000 0.636 23 V HN 0.390 nan 8.190 nan 0.000 0.445 24 E N -0.150 120.045 120.200 -0.008 0.000 2.049 24 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 24 E C 0.188 176.773 176.600 -0.025 0.000 1.007 24 E CA 2.211 58.602 56.400 -0.014 0.000 0.809 24 E CB -1.675 28.018 29.700 -0.012 0.000 0.749 24 E HN 0.472 nan 8.360 nan 0.000 0.450 25 P HA -0.095 nan 4.420 nan 0.000 0.219 25 P C 1.532 178.788 177.300 -0.073 0.000 1.146 25 P CA 0.859 63.920 63.100 -0.065 0.000 0.808 25 P CB 0.085 31.731 31.700 -0.091 0.000 0.779 26 V N -0.645 119.239 119.914 -0.050 0.000 2.407 26 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 26 V C 2.342 178.423 176.094 -0.023 0.000 1.041 26 V CA 1.264 63.543 62.300 -0.035 0.000 1.040 26 V CB -0.917 30.904 31.823 -0.003 0.000 0.671 26 V HN 0.025 nan 8.190 nan 0.000 0.455 27 I N 0.152 120.710 120.570 -0.019 0.000 2.163 27 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 27 I C 2.519 178.626 176.117 -0.017 0.000 1.085 27 I CA 1.866 63.157 61.300 -0.015 0.000 1.347 27 I CB -0.387 37.605 38.000 -0.013 0.000 1.044 27 I HN 0.371 nan 8.210 nan 0.000 0.408 28 E N 0.005 120.191 120.200 -0.023 0.000 2.153 28 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 28 E C 2.107 178.691 176.600 -0.025 0.000 0.988 28 E CA 1.681 58.067 56.400 -0.024 0.000 0.811 28 E CB -0.080 29.603 29.700 -0.029 0.000 0.746 28 E HN 0.455 nan 8.360 nan 0.000 0.466 29 T N 0.521 115.054 114.554 -0.034 0.000 2.857 29 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 29 T C 1.957 176.654 174.700 -0.006 0.000 1.048 29 T CA 0.929 63.010 62.100 -0.033 0.000 1.139 29 T CB -0.120 68.712 68.868 -0.060 0.000 0.874 29 T HN 0.234 nan 8.240 nan 0.000 0.455 30 A N 2.104 124.924 122.820 0.001 0.000 1.883 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 30 A C 2.287 179.879 177.584 0.012 0.000 1.186 30 A CA 1.942 53.988 52.037 0.015 0.000 0.624 30 A CB -0.621 18.384 19.000 0.008 0.000 0.822 30 A HN 0.671 nan 8.150 nan 0.000 0.444 31 E N 0.020 120.222 120.200 0.002 0.000 2.077 31 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 31 E C 1.936 178.537 176.600 0.002 0.000 0.989 31 E CA 1.596 57.997 56.400 0.002 0.000 0.800 31 E CB -0.337 29.361 29.700 -0.003 0.000 0.746 31 E HN 0.632 nan 8.360 nan 0.000 0.452 32 I N 1.404 121.973 120.570 -0.002 0.000 2.353 32 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 32 I C 1.540 177.660 176.117 0.004 0.000 1.119 32 I CA 1.169 62.468 61.300 -0.002 0.000 1.417 32 I CB -0.065 37.930 38.000 -0.009 0.000 1.078 32 I HN 0.020 nan 8.210 nan 0.000 0.421 33 D N 0.271 120.676 120.400 0.009 0.000 2.354 33 D HA 0.050 4.690 4.640 -0.000 0.000 0.209 33 D C 0.290 176.604 176.300 0.024 0.000 1.015 33 D CA 0.541 54.551 54.000 0.016 0.000 0.867 33 D CB 0.011 40.824 40.800 0.022 0.000 0.933 33 D HN 0.337 nan 8.370 nan 0.000 0.520 34 N N 2.069 120.784 118.700 0.024 0.000 2.886 34 N HA 0.161 4.901 4.740 -0.000 0.000 0.285 34 N C -2.683 172.839 175.510 0.019 0.000 1.706 34 N CA -0.976 52.090 53.050 0.028 0.000 0.904 34 N CB 1.816 40.326 38.487 0.038 0.000 1.224 34 N HN 0.031 nan 8.380 nan 0.000 0.488 35 P HA 0.026 nan 4.420 nan 0.000 0.264 35 P C 0.975 178.281 177.300 0.010 0.000 1.193 35 P CA 0.863 63.969 63.100 0.010 0.000 0.763 35 P CB 0.543 32.248 31.700 0.008 0.000 0.810 36 G N 1.686 110.490 108.800 0.007 0.000 2.176 36 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 36 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 36 G C -0.065 174.840 174.900 0.007 0.000 1.024 36 G CA -0.090 45.014 45.100 0.006 0.000 0.755 36 G HN 0.577 nan 8.290 nan 0.000 0.507 37 K N 0.098 120.504 120.400 0.010 0.000 2.324 37 K HA 0.383 4.703 4.320 -0.000 0.000 0.253 37 K C -0.172 176.433 176.600 0.008 0.000 0.932 37 K CA -0.872 55.422 56.287 0.011 0.000 0.799 37 K CB 2.152 34.663 32.500 0.019 0.000 1.154 37 K HN 0.320 nan 8.250 nan 0.000 0.425 38 E N 3.131 123.333 120.200 0.004 0.000 2.220 38 E HA 0.064 4.414 4.350 -0.000 0.000 0.272 38 E C -0.477 176.124 176.600 0.002 0.000 1.099 38 E CA -0.238 56.163 56.400 0.001 0.000 0.907 38 E CB 0.363 30.061 29.700 -0.002 0.000 1.022 38 E HN 0.253 nan 8.360 nan 0.000 0.428 39 I N 4.823 125.393 120.570 0.001 0.000 2.312 39 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 39 I C 0.279 176.393 176.117 -0.005 0.000 1.008 39 I CA -0.384 60.915 61.300 -0.001 0.000 1.226 39 I CB 0.992 38.992 38.000 -0.001 0.000 1.371 39 I HN 0.438 nan 8.210 nan 0.000 0.468 40 T N 6.109 120.659 114.554 -0.008 0.000 2.889 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 40 T C 0.122 174.816 174.700 -0.011 0.000 0.995 40 T CA -0.326 61.769 62.100 -0.009 0.000 1.092 40 T CB 1.590 70.452 68.868 -0.009 0.000 0.954 40 T HN 0.297 nan 8.240 nan 0.000 0.506 41 V N 3.341 123.250 119.914 -0.008 0.000 2.488 41 V HA 0.401 4.521 4.120 -0.000 0.000 0.293 41 V C -0.268 175.824 176.094 -0.002 0.000 1.027 41 V CA -0.770 61.527 62.300 -0.006 0.000 0.862 41 V CB 1.531 33.350 31.823 -0.006 0.000 1.008 41 V HN 0.915 nan 8.190 nan 0.000 0.428 42 E N 3.102 123.303 120.200 0.001 0.000 2.186 42 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 42 E C -1.090 175.520 176.600 0.017 0.000 0.881 42 E CA -0.544 55.861 56.400 0.007 0.000 0.752 42 E CB 1.166 30.869 29.700 0.005 0.000 1.176 42 E HN 0.753 nan 8.360 nan 0.000 0.421 43 D N 4.125 124.533 120.400 0.014 0.000 2.468 43 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 43 D C -0.730 175.584 176.300 0.023 0.000 1.155 43 D CA -0.326 53.684 54.000 0.017 0.000 0.924 43 D CB 0.329 41.131 40.800 0.004 0.000 1.029 43 D HN 0.238 nan 8.370 nan 0.000 0.515 44 R N 4.100 124.629 120.500 0.048 0.000 2.247 44 R HA 0.330 4.670 4.340 -0.000 0.000 0.329 44 R C 0.463 176.815 176.300 0.087 0.000 1.014 44 R CA -0.507 55.630 56.100 0.062 0.000 0.907 44 R CB 0.040 30.382 30.300 0.071 0.000 1.146 44 R HN 0.459 nan 8.270 nan 0.000 0.499 45 R N 1.500 122.025 120.500 0.041 0.000 4.030 45 R HA -0.268 4.072 4.340 -0.000 0.000 0.294 45 R C 0.402 176.654 176.300 -0.079 0.000 0.243 45 R CA 1.786 57.892 56.100 0.010 0.000 1.002 45 R CB -1.837 28.507 30.300 0.074 0.000 1.009 45 R HN 0.611 nan 8.270 nan 0.000 0.555 46 A N 0.642 123.320 122.820 -0.237 0.000 2.430 46 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 46 A C -0.369 176.835 177.584 -0.634 0.000 1.254 46 A CA -0.012 51.760 52.037 -0.441 0.000 0.914 46 A CB 0.203 18.869 19.000 -0.556 0.000 0.998 46 A HN 0.312 nan 8.150 nan 0.000 0.515 47 Y N -0.930 119.371 120.300 0.001 0.000 2.364 47 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 47 Y C -0.203 175.695 175.900 -0.003 0.000 0.975 47 Y CA -0.992 57.109 58.100 0.001 0.000 1.089 47 Y CB 2.035 40.495 38.460 -0.001 0.000 1.192 47 Y HN -0.122 nan 8.280 nan 0.000 0.454 48 V N 4.246 124.239 119.914 0.131 0.000 2.409 48 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 48 V C -0.307 175.823 176.094 0.060 0.000 1.020 48 V CA -1.063 61.279 62.300 0.069 0.000 0.848 48 V CB 1.454 33.297 31.823 0.033 0.000 0.990 48 V HN 0.703 nan 8.190 nan 0.000 0.430 49 R N 4.383 124.904 120.500 0.035 0.000 2.229 49 R HA 0.641 4.981 4.340 -0.000 0.000 0.328 49 R C -1.311 174.977 176.300 -0.020 0.000 1.009 49 R CA -0.508 55.592 56.100 -0.001 0.000 0.864 49 R CB 0.779 31.076 30.300 -0.005 0.000 1.085 49 R HN 0.646 nan 8.270 nan 0.000 0.453 50 I N 3.870 124.410 120.570 -0.049 0.000 2.362 50 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 50 I C -0.421 175.646 176.117 -0.082 0.000 0.994 50 I CA -0.066 61.201 61.300 -0.056 0.000 1.158 50 I CB 1.995 39.961 38.000 -0.058 0.000 1.315 50 I HN 0.713 nan 8.210 nan 0.000 0.451 51 A N 4.775 127.565 122.820 -0.049 0.000 2.475 51 A HA 0.992 5.312 4.320 -0.000 0.000 0.301 51 A C -1.196 176.381 177.584 -0.012 0.000 1.059 51 A CA -0.585 51.428 52.037 -0.040 0.000 0.710 51 A CB 1.705 20.688 19.000 -0.028 0.000 1.288 51 A HN 0.779 nan 8.150 nan 0.000 0.408 52 A N 0.628 123.453 122.820 0.008 0.000 2.435 52 A HA 0.713 5.033 4.320 -0.000 0.000 0.304 52 A C -0.335 177.269 177.584 0.032 0.000 1.064 52 A CA -0.507 51.543 52.037 0.022 0.000 0.727 52 A CB 0.893 19.914 19.000 0.036 0.000 1.284 52 A HN 0.912 nan 8.150 nan 0.000 0.415 53 E N 0.572 120.781 120.200 0.014 0.000 2.417 53 E HA 0.348 4.697 4.350 -0.000 0.000 0.261 53 E C 1.317 177.933 176.600 0.026 0.000 1.000 53 E CA 1.459 57.858 56.400 -0.003 0.000 0.919 53 E CB 0.132 29.814 29.700 -0.030 0.000 0.955 53 E HN 1.532 nan 8.360 nan 0.000 0.455 54 G N 4.212 113.040 108.800 0.045 0.000 2.812 54 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 54 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 54 G C 0.195 175.226 174.900 0.219 0.000 1.275 54 G CA 0.439 45.606 45.100 0.111 0.000 0.769 54 G HN 0.653 nan 8.290 nan 0.000 0.527 55 E N -0.867 119.440 120.200 0.178 0.000 2.354 55 E HA 0.623 4.973 4.350 -0.000 0.000 0.283 55 E C -2.078 174.627 176.600 0.174 0.000 0.938 55 E CA -0.838 55.688 56.400 0.210 0.000 0.777 55 E CB 1.671 31.468 29.700 0.162 0.000 1.222 55 E HN 0.816 nan 8.360 nan 0.000 0.423 56 L N 5.788 127.148 121.223 0.228 0.000 2.491 56 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 56 L C -1.803 175.223 176.870 0.261 0.000 0.971 56 L CA -0.216 54.748 54.840 0.207 0.000 0.857 56 L CB 1.303 43.468 42.059 0.176 0.000 1.226 56 L HN 0.629 nan 8.230 nan 0.000 0.408 57 I N 5.382 126.052 120.570 0.166 0.000 2.498 57 I HA 0.456 4.626 4.170 -0.000 0.000 0.301 57 I C -0.804 175.391 176.117 0.129 0.000 0.984 57 I CA -0.739 60.642 61.300 0.135 0.000 1.204 57 I CB 1.631 39.677 38.000 0.077 0.000 1.362 57 I HN 0.488 nan 8.210 nan 0.000 0.471 58 L N 4.997 126.296 121.223 0.126 0.000 2.491 58 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 58 L C -0.139 176.777 176.870 0.076 0.000 0.971 58 L CA -0.594 54.307 54.840 0.101 0.000 0.857 58 L CB 1.984 44.134 42.059 0.152 0.000 1.226 58 L HN 0.596 nan 8.230 nan 0.000 0.408 59 T N -1.804 112.777 114.554 0.045 0.000 2.882 59 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 59 T C 1.077 175.811 174.700 0.056 0.000 0.992 59 T CA -0.657 61.472 62.100 0.048 0.000 1.076 59 T CB 2.138 71.024 68.868 0.031 0.000 0.961 59 T HN 0.614 nan 8.240 nan 0.000 0.490 60 R N 0.917 121.494 120.500 0.127 0.000 2.113 60 R HA -0.197 4.143 4.340 -0.000 0.000 0.244 60 R C 2.111 178.481 176.300 0.116 0.000 1.142 60 R CA 1.935 58.166 56.100 0.218 0.000 0.953 60 R CB -0.324 30.102 30.300 0.210 0.000 0.860 60 R HN 0.634 nan 8.270 nan 0.000 0.438 61 K N -0.092 120.348 120.400 0.066 0.000 2.009 61 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 61 K C 1.928 178.527 176.600 -0.003 0.000 1.049 61 K CA 2.408 58.717 56.287 0.036 0.000 0.929 61 K CB -0.814 31.702 32.500 0.026 0.000 0.714 61 K HN 0.158 nan 8.250 nan 0.000 0.440 62 T N 1.369 115.911 114.554 -0.019 0.000 2.720 62 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 62 T C 1.829 176.466 174.700 -0.106 0.000 1.037 62 T CA 1.537 63.609 62.100 -0.046 0.000 1.144 62 T CB -0.230 68.617 68.868 -0.035 0.000 0.864 62 T HN 0.120 nan 8.240 nan 0.000 0.444 63 L N 0.517 121.626 121.223 -0.188 0.000 2.131 63 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 63 L C 2.708 179.355 176.870 -0.371 0.000 1.092 63 L CA 1.363 55.947 54.840 -0.426 0.000 0.759 63 L CB -0.342 41.161 42.059 -0.926 0.000 0.903 63 L HN 0.352 nan 8.230 nan 0.000 0.435 64 E N 0.387 120.487 120.200 -0.167 0.000 2.046 64 E HA -0.233 4.117 4.350 -0.000 0.000 0.190 64 E C 1.936 178.522 176.600 -0.024 0.000 0.982 64 E CA 1.278 57.669 56.400 -0.015 0.000 0.800 64 E CB -0.012 29.740 29.700 0.087 0.000 0.756 64 E HN 0.420 nan 8.360 nan 0.000 0.449 65 E N -0.104 120.078 120.200 -0.031 0.000 2.085 65 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 65 E C 2.211 178.789 176.600 -0.037 0.000 0.994 65 E CA 1.228 57.613 56.400 -0.024 0.000 0.801 65 E CB -0.022 29.665 29.700 -0.021 0.000 0.743 65 E HN 0.287 nan 8.360 nan 0.000 0.453 66 Q N -0.111 119.650 119.800 -0.066 0.000 2.297 66 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 66 Q C 2.074 178.039 176.000 -0.059 0.000 0.962 66 Q CA 0.808 56.571 55.803 -0.066 0.000 0.879 66 Q CB 0.152 28.837 28.738 -0.088 0.000 0.947 66 Q HN 0.360 nan 8.270 nan 0.000 0.462 67 L N -1.491 119.695 121.223 -0.063 0.000 2.408 67 L HA 0.169 4.509 4.340 -0.000 0.000 0.215 67 L C 1.001 177.872 176.870 0.002 0.000 1.081 67 L CA 0.542 55.366 54.840 -0.027 0.000 0.840 67 L CB 0.089 42.140 42.059 -0.013 0.000 1.002 67 L HN 0.315 nan 8.230 nan 0.000 0.468 68 G N 1.637 110.439 108.800 0.003 0.000 2.212 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.255 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.255 68 G C 0.056 174.971 174.900 0.026 0.000 1.062 68 G CA 0.465 45.572 45.100 0.012 0.000 0.815 68 G HN 0.579 nan 8.290 nan 0.000 0.497 69 R N -2.664 117.861 120.500 0.042 0.000 3.112 69 R HA 0.536 4.876 4.340 -0.000 0.000 0.271 69 R C -3.421 172.934 176.300 0.090 0.000 1.008 69 R CA -1.495 54.639 56.100 0.057 0.000 0.903 69 R CB -0.245 30.088 30.300 0.056 0.000 1.267 69 R HN 0.007 nan 8.270 nan 0.000 0.514 70 P HA 0.024 nan 4.420 nan 0.000 0.264 70 P C -1.418 175.980 177.300 0.163 0.000 1.183 70 P CA 0.317 63.473 63.100 0.093 0.000 0.763 70 P CB 0.154 31.883 31.700 0.048 0.000 0.807 71 F N 2.923 122.877 119.950 0.007 0.000 2.561 71 F HA 0.461 4.988 4.527 -0.000 0.000 0.313 71 F C -0.847 174.957 175.800 0.007 0.000 1.126 71 F CA -0.775 57.231 58.000 0.009 0.000 0.918 71 F CB 1.583 40.590 39.000 0.012 0.000 1.199 71 F HN 0.139 nan 8.300 nan 0.000 0.444 72 N N 6.367 124.589 118.700 -0.796 0.000 2.362 72 N HA 0.216 4.956 4.740 -0.000 0.000 0.298 72 N C 0.757 175.698 175.510 -0.949 0.000 1.048 72 N CA -0.472 52.207 53.050 -0.619 0.000 0.858 72 N CB 1.685 39.968 38.487 -0.341 0.000 1.218 72 N HN 0.727 nan 8.380 nan 0.000 0.488 73 M N 1.426 120.790 119.600 -0.394 0.000 2.195 73 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 73 M C 1.816 178.027 176.300 -0.148 0.000 1.066 73 M CA 1.314 56.523 55.300 -0.152 0.000 1.089 73 M CB -1.118 31.476 32.600 -0.011 0.000 1.377 73 M HN 0.683 nan 8.290 nan 0.000 0.411 74 Q N 0.809 120.503 119.800 -0.177 0.000 2.217 74 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 74 Q C 1.747 177.685 176.000 -0.103 0.000 0.988 74 Q CA 2.033 57.765 55.803 -0.118 0.000 0.878 74 Q CB -0.239 28.430 28.738 -0.116 0.000 0.909 74 Q HN 0.700 nan 8.270 nan 0.000 0.424 75 E N -0.395 119.678 120.200 -0.213 0.000 2.106 75 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 75 E C 2.147 178.800 176.600 0.088 0.000 0.984 75 E CA 0.870 57.211 56.400 -0.100 0.000 0.806 75 E CB -0.050 29.524 29.700 -0.210 0.000 0.750 75 E HN 0.330 nan 8.360 nan 0.000 0.458 76 L N 1.215 122.544 121.223 0.176 0.000 2.044 76 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 76 L C 1.843 178.803 176.870 0.150 0.000 1.075 76 L CA 1.840 56.822 54.840 0.237 0.000 0.747 76 L CB -0.241 42.017 42.059 0.331 0.000 0.903 76 L HN 0.041 nan 8.230 nan 0.000 0.435 77 E N -0.344 119.911 120.200 0.092 0.000 2.077 77 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 77 E C 2.166 178.804 176.600 0.062 0.000 0.989 77 E CA 1.677 58.111 56.400 0.058 0.000 0.800 77 E CB -0.277 29.419 29.700 -0.006 0.000 0.746 77 E HN 0.555 nan 8.360 nan 0.000 0.452 78 I N 1.197 121.795 120.570 0.046 0.000 2.830 78 I HA -0.138 4.032 4.170 -0.000 0.000 0.263 78 I C 0.990 177.151 176.117 0.072 0.000 1.230 78 I CA 0.805 62.134 61.300 0.048 0.000 1.480 78 I CB 0.174 38.188 38.000 0.023 0.000 1.095 78 I HN 0.011 nan 8.210 nan 0.000 0.455 79 N N 0.581 119.336 118.700 0.092 0.000 2.270 79 N HA 0.171 4.911 4.740 -0.000 0.000 0.198 79 N C -0.068 175.523 175.510 0.135 0.000 1.117 79 N CA 0.083 53.198 53.050 0.109 0.000 0.845 79 N CB 0.258 38.810 38.487 0.109 0.000 0.980 79 N HN 0.300 nan 8.380 nan 0.000 0.486 80 L N 1.296 122.609 121.223 0.149 0.000 2.485 80 L HA 0.123 4.463 4.340 -0.000 0.000 0.279 80 L C 1.556 178.526 176.870 0.167 0.000 1.124 80 L CA -0.422 54.530 54.840 0.187 0.000 0.888 80 L CB 0.622 42.834 42.059 0.256 0.000 1.217 80 L HN 0.029 nan 8.230 nan 0.000 0.464 81 A N 2.571 125.477 122.820 0.145 0.000 2.014 81 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 81 A C 1.120 178.707 177.584 0.004 0.000 1.163 81 A CA 1.103 53.185 52.037 0.075 0.000 0.652 81 A CB 0.147 19.190 19.000 0.072 0.000 0.808 81 A HN 0.660 nan 8.150 nan 0.000 0.449 82 S N -3.036 112.700 115.700 0.060 0.000 2.669 82 S HA 0.618 5.088 4.470 -0.000 0.000 0.266 82 S C -1.706 172.995 174.600 0.168 0.000 1.149 82 S CA -0.145 58.065 58.200 0.017 0.000 0.842 82 S CB 0.551 63.668 63.200 -0.139 0.000 1.160 82 S HN 1.257 nan 8.310 nan 0.000 0.487 83 F N -0.518 119.431 119.950 -0.001 0.000 2.741 83 F HA 0.904 5.431 4.527 0.000 0.000 0.311 83 F C -1.012 174.792 175.800 0.006 0.000 1.149 83 F CA -0.742 57.260 58.000 0.002 0.000 0.930 83 F CB 0.865 39.980 39.000 0.191 0.000 1.312 83 F HN 0.770 nan 8.300 nan 0.000 0.450 84 A N 1.459 124.366 122.820 0.146 0.000 2.365 84 A HA 0.966 5.286 4.320 -0.000 0.000 0.318 84 A C 0.216 177.960 177.584 0.266 0.000 1.091 84 A CA -0.342 51.738 52.037 0.072 0.000 0.763 84 A CB 0.670 19.685 19.000 0.025 0.000 1.248 84 A HN 2.725 nan 8.150 nan 0.000 0.442 85 G N 0.646 109.558 108.800 0.186 0.000 2.582 85 G HA2 0.036 3.996 3.960 -0.000 0.000 0.222 85 G HA3 0.036 3.996 3.960 -0.000 0.000 0.222 85 G C -0.650 174.337 174.900 0.146 0.000 1.311 85 G CA -0.260 44.944 45.100 0.174 0.000 0.915 85 G HN 0.981 nan 8.290 nan 0.000 0.528 86 Q N -1.117 118.589 119.800 -0.157 0.000 2.306 86 Q HA 0.800 5.140 4.340 -0.000 0.000 0.269 86 Q C -0.279 175.579 176.000 -0.237 0.000 1.053 86 Q CA -0.829 54.807 55.803 -0.278 0.000 0.879 86 Q CB 2.269 30.540 28.738 -0.779 0.000 1.344 86 Q HN 0.557 nan 8.270 nan 0.000 0.464 87 I N 0.847 121.325 120.570 -0.154 0.000 2.647 87 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 87 I C -0.949 175.176 176.117 0.013 0.000 1.078 87 I CA -0.648 60.542 61.300 -0.184 0.000 1.048 87 I CB 2.266 40.001 38.000 -0.442 0.000 1.239 87 I HN 0.416 nan 8.210 nan 0.000 0.421 88 Q N 4.461 124.263 119.800 0.005 0.000 2.337 88 Q HA 0.832 5.172 4.340 -0.000 0.000 0.270 88 Q C -1.186 174.741 176.000 -0.122 0.000 1.043 88 Q CA -0.768 55.016 55.803 -0.031 0.000 0.794 88 Q CB 3.012 31.742 28.738 -0.014 0.000 1.281 88 Q HN 0.748 nan 8.270 nan 0.000 0.446 89 A N 2.296 125.048 122.820 -0.113 0.000 2.539 89 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 89 A C -1.529 176.012 177.584 -0.072 0.000 1.073 89 A CA -0.492 51.477 52.037 -0.114 0.000 0.700 89 A CB 1.654 20.562 19.000 -0.154 0.000 1.296 89 A HN 0.821 nan 8.150 nan 0.000 0.405 90 D N -0.604 119.764 120.400 -0.053 0.000 3.236 90 D HA 0.172 4.812 4.640 -0.000 0.000 0.325 90 D C 0.399 176.683 176.300 -0.027 0.000 1.352 90 D CA 0.178 54.155 54.000 -0.038 0.000 0.979 90 D CB -0.241 40.540 40.800 -0.030 0.000 1.410 90 D HN 0.397 nan 8.370 nan 0.000 0.588 91 E N -0.119 120.069 120.200 -0.019 0.000 2.427 91 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 91 E C -0.045 176.562 176.600 0.010 0.000 1.028 91 E CA 0.859 57.251 56.400 -0.013 0.000 0.864 91 E CB -0.074 29.616 29.700 -0.016 0.000 0.813 91 E HN 0.428 nan 8.360 nan 0.000 0.514 92 D N 0.679 121.087 120.400 0.014 0.000 2.388 92 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 92 D C 0.828 177.154 176.300 0.045 0.000 1.035 92 D CA 0.426 54.446 54.000 0.033 0.000 0.875 92 D CB 0.648 41.460 40.800 0.019 0.000 0.984 92 D HN 0.416 nan 8.370 nan 0.000 0.508 93 Q N -0.318 119.498 119.800 0.027 0.000 2.756 93 Q HA 0.492 4.832 4.340 -0.000 0.000 0.295 93 Q C -1.809 174.184 176.000 -0.012 0.000 0.903 93 Q CA -0.808 55.012 55.803 0.028 0.000 0.768 93 Q CB 1.846 30.595 28.738 0.019 0.000 1.472 93 Q HN 0.014 nan 8.270 nan 0.000 0.416 94 I N 0.621 121.178 120.570 -0.021 0.000 2.569 94 I HA 0.619 4.789 4.170 -0.000 0.000 0.296 94 I C -1.403 174.644 176.117 -0.117 0.000 1.028 94 I CA -0.954 60.263 61.300 -0.140 0.000 1.082 94 I CB 1.932 39.796 38.000 -0.227 0.000 1.264 94 I HN 0.770 nan 8.210 nan 0.000 0.429 95 R N 6.569 126.957 120.500 -0.186 0.000 2.476 95 R HA 0.464 4.804 4.340 -0.000 0.000 0.305 95 R C -2.127 174.131 176.300 -0.071 0.000 0.965 95 R CA -0.472 55.614 56.100 -0.024 0.000 0.867 95 R CB 1.068 31.375 30.300 0.011 0.000 1.176 95 R HN 0.451 nan 8.270 nan 0.000 0.447 96 F N 5.179 125.223 119.950 0.156 0.000 2.404 96 F HA 0.418 4.945 4.527 -0.000 0.000 0.339 96 F C -0.213 175.752 175.800 0.275 0.000 1.105 96 F CA -0.339 57.761 58.000 0.166 0.000 1.087 96 F CB 1.154 40.225 39.000 0.119 0.000 1.143 96 F HN 0.461 nan 8.300 nan 0.000 0.491 97 Y N 1.272 121.719 120.300 0.246 0.000 2.571 97 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 97 Y C -1.530 174.512 175.900 0.237 0.000 1.076 97 Y CA -2.377 55.850 58.100 0.212 0.000 1.029 97 Y CB 0.760 39.302 38.460 0.136 0.000 1.308 97 Y HN 0.475 nan 8.280 nan 0.000 0.461 98 F N 3.423 123.485 119.950 0.187 0.000 2.429 98 F HA 0.251 4.778 4.527 -0.000 0.000 0.348 98 F C 1.037 176.900 175.800 0.105 0.000 1.109 98 F CA -0.014 58.047 58.000 0.101 0.000 1.232 98 F CB 1.023 40.094 39.000 0.118 0.000 1.157 98 F HN 0.861 nan 8.300 nan 0.000 0.564 99 D N 3.046 122.954 120.400 -0.820 0.000 2.087 99 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 99 D C -0.120 175.793 176.300 -0.644 0.000 0.980 99 D CA 1.456 55.103 54.000 -0.589 0.000 0.849 99 D CB 0.044 40.631 40.800 -0.355 0.000 1.001 99 D HN 0.555 nan 8.370 nan 0.000 0.452 100 K N -0.861 118.871 120.400 -1.113 0.000 6.703 100 K HA -0.121 4.199 4.320 -0.000 0.000 0.800 100 K C -0.199 176.290 176.600 -0.185 0.000 2.378 100 K CA 0.493 56.551 56.287 -0.382 0.000 1.724 100 K CB -0.936 31.592 32.500 0.047 0.000 2.267 100 K HN 0.312 nan 8.250 nan 0.000 0.261 101 T N 1.344 115.815 114.554 -0.139 0.000 3.074 101 T HA 0.776 5.126 4.350 -0.000 0.000 0.182 101 T C 0.934 175.610 174.700 -0.041 0.000 0.747 101 T CA 0.571 62.606 62.100 -0.109 0.000 1.884 101 T CB 0.101 68.868 68.868 -0.168 0.000 2.388 101 T HN 0.935 nan 8.240 nan 0.000 0.421 102 M N 0.000 119.582 119.600 -0.031 0.000 2.572 102 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 102 M CA 0.000 nan 55.300 nan 0.000 0.988 102 M CB 0.000 nan 32.600 nan 0.000 1.302 102 M HN 0.000 nan 8.290 nan 0.000 0.411