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 1fxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASYKVTLKTP DGDNVITVPD DEYILDVAEE EGLDLPYSCR AGACSTCAGK DATA SEQUENCE LVSGPAPDED QSFLDDDQIQ AGYILTCVAY PTGDCVIETH KEEALY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.395 177.584 -0.315 0.000 1.274 1 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 1 A CB 0.000 18.916 19.000 -0.139 0.000 0.831 2 S N 0.303 115.590 115.700 -0.688 0.000 2.769 2 S HA 0.502 4.972 4.470 0.000 0.000 0.150 2 S C -1.128 173.201 174.600 -0.452 0.000 1.034 2 S CA -0.510 57.461 58.200 -0.381 0.000 1.096 2 S CB -1.093 61.987 63.200 -0.199 0.000 1.567 2 S HN 0.409 nan 8.310 nan 0.000 0.435 3 Y N 1.722 122.036 120.300 0.023 0.000 2.319 3 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 3 Y C 0.932 176.844 175.900 0.020 0.000 1.133 3 Y CA -0.762 57.350 58.100 0.020 0.000 1.265 3 Y CB 0.714 39.188 38.460 0.024 0.000 1.218 3 Y HN 0.242 nan 8.280 nan 0.000 0.508 4 K N 3.672 124.153 120.400 0.136 0.000 2.315 4 K HA 0.241 4.562 4.320 0.000 0.000 0.291 4 K C -0.564 176.092 176.600 0.094 0.000 1.074 4 K CA -0.249 56.087 56.287 0.082 0.000 0.936 4 K CB 0.656 33.190 32.500 0.056 0.000 1.049 4 K HN 0.575 nan 8.250 nan 0.000 0.471 5 V N 1.341 121.305 119.914 0.083 0.000 2.459 5 V HA 0.421 4.542 4.120 0.000 0.000 0.295 5 V C -0.265 175.857 176.094 0.047 0.000 1.029 5 V CA -0.405 61.935 62.300 0.066 0.000 0.874 5 V CB 1.865 33.730 31.823 0.070 0.000 0.985 5 V HN 0.592 nan 8.190 nan 0.000 0.438 6 T N 8.137 122.713 114.554 0.036 0.000 2.767 6 T HA 0.670 5.021 4.350 0.000 0.000 0.288 6 T C -0.360 174.356 174.700 0.026 0.000 0.963 6 T CA -0.075 62.041 62.100 0.027 0.000 1.019 6 T CB 0.688 69.569 68.868 0.020 0.000 0.923 6 T HN 0.703 nan 8.240 nan 0.000 0.468 7 L N 3.672 124.912 121.223 0.029 0.000 2.333 7 L HA 0.534 4.874 4.340 0.000 0.000 0.280 7 L C -0.017 176.868 176.870 0.025 0.000 1.004 7 L CA -1.067 53.794 54.840 0.035 0.000 0.820 7 L CB 1.046 43.136 42.059 0.051 0.000 1.247 7 L HN 0.474 nan 8.230 nan 0.000 0.416 8 K N 1.705 122.117 120.400 0.021 0.000 2.244 8 K HA 0.433 4.753 4.320 0.000 0.000 0.263 8 K C -0.035 176.566 176.600 0.001 0.000 1.103 8 K CA -0.509 55.782 56.287 0.007 0.000 0.966 8 K CB 0.339 32.840 32.500 0.003 0.000 1.429 8 K HN 0.666 nan 8.250 nan 0.000 0.434 9 T N -1.016 113.527 114.554 -0.018 0.000 2.912 9 T HA 0.324 4.674 4.350 0.000 0.000 0.280 9 T C -1.292 173.334 174.700 -0.123 0.000 0.989 9 T CA -1.948 60.104 62.100 -0.081 0.000 0.995 9 T CB 1.063 69.893 68.868 -0.064 0.000 1.077 9 T HN 0.166 nan 8.240 nan 0.000 0.531 10 P HA -0.273 nan 4.420 nan 0.000 0.211 10 P C 0.738 177.980 177.300 -0.097 0.000 1.038 10 P CA 2.080 65.067 63.100 -0.188 0.000 0.988 10 P CB -0.388 31.152 31.700 -0.266 0.000 0.758 11 D N -0.742 119.610 120.400 -0.078 0.000 2.351 11 D HA 0.217 4.857 4.640 0.000 0.000 0.216 11 D C 1.343 177.626 176.300 -0.028 0.000 0.968 11 D CA 1.332 55.306 54.000 -0.043 0.000 0.899 11 D CB -0.364 40.416 40.800 -0.033 0.000 0.907 11 D HN 0.515 nan 8.370 nan 0.000 0.514 12 G N -0.808 107.975 108.800 -0.028 0.000 2.324 12 G HA2 0.162 4.122 3.960 0.000 0.000 0.293 12 G HA3 0.162 4.122 3.960 0.000 0.000 0.293 12 G C -2.080 172.815 174.900 -0.010 0.000 1.297 12 G CA -0.940 44.152 45.100 -0.014 0.000 0.853 12 G HN -0.134 nan 8.290 nan 0.000 0.535 13 D N 1.291 121.689 120.400 -0.003 0.000 2.467 13 D HA 0.368 5.008 4.640 0.000 0.000 0.220 13 D C -0.133 176.172 176.300 0.008 0.000 1.103 13 D CA -0.065 53.937 54.000 0.003 0.000 0.886 13 D CB 0.659 41.461 40.800 0.003 0.000 1.025 13 D HN 0.346 nan 8.370 nan 0.000 0.514 14 N N 0.088 118.796 118.700 0.013 0.000 2.473 14 N HA 0.458 5.198 4.740 0.000 0.000 0.291 14 N C -0.719 174.804 175.510 0.022 0.000 1.083 14 N CA -0.630 52.431 53.050 0.018 0.000 0.951 14 N CB 2.016 40.516 38.487 0.021 0.000 1.164 14 N HN -0.017 nan 8.380 nan 0.000 0.480 15 V N 2.652 122.578 119.914 0.021 0.000 2.350 15 V HA 0.425 4.545 4.120 0.000 0.000 0.285 15 V C 0.034 176.144 176.094 0.027 0.000 1.014 15 V CA -0.845 61.470 62.300 0.025 0.000 0.831 15 V CB 0.477 32.313 31.823 0.021 0.000 1.000 15 V HN 0.529 nan 8.190 nan 0.000 0.433 16 I N 2.579 123.169 120.570 0.033 0.000 3.210 16 I HA 0.628 4.798 4.170 0.000 0.000 0.316 16 I C 0.419 176.559 176.117 0.039 0.000 1.067 16 I CA -0.355 60.966 61.300 0.035 0.000 1.047 16 I CB 1.670 39.695 38.000 0.041 0.000 1.352 16 I HN 0.646 nan 8.210 nan 0.000 0.565 17 T N 2.436 117.012 114.554 0.037 0.000 2.991 17 T HA 0.584 4.934 4.350 0.000 0.000 0.303 17 T C -1.213 173.514 174.700 0.044 0.000 1.015 17 T CA -0.502 61.619 62.100 0.035 0.000 1.007 17 T CB 0.885 69.759 68.868 0.010 0.000 1.034 17 T HN 0.661 nan 8.240 nan 0.000 0.446 18 V N 4.347 124.306 119.914 0.075 0.000 2.789 18 V HA 0.956 5.076 4.120 0.000 0.000 0.311 18 V C -2.963 173.197 176.094 0.110 0.000 1.073 18 V CA -2.684 59.672 62.300 0.093 0.000 0.921 18 V CB 2.189 34.079 31.823 0.112 0.000 1.009 18 V HN 0.710 nan 8.190 nan 0.000 0.426 19 P HA 0.255 nan 4.420 nan 0.000 0.274 19 P C 0.110 177.518 177.300 0.180 0.000 1.231 19 P CA 0.076 63.221 63.100 0.074 0.000 0.790 19 P CB 0.671 32.393 31.700 0.036 0.000 0.951 20 D N 0.582 121.106 120.400 0.205 0.000 2.392 20 D HA -0.148 4.492 4.640 0.000 0.000 0.228 20 D C 0.295 176.657 176.300 0.104 0.000 1.003 20 D CA 0.650 54.802 54.000 0.253 0.000 0.917 20 D CB -0.455 40.513 40.800 0.281 0.000 0.890 20 D HN 0.483 nan 8.370 nan 0.000 0.532 21 D N -0.478 119.982 120.400 0.100 0.000 2.479 21 D HA 0.021 4.662 4.640 0.000 0.000 0.218 21 D C -0.205 176.255 176.300 0.266 0.000 1.177 21 D CA -0.256 53.741 54.000 -0.005 0.000 0.830 21 D CB 0.295 41.046 40.800 -0.083 0.000 1.014 21 D HN -0.095 nan 8.370 nan 0.000 0.503 22 E N 0.771 121.173 120.200 0.338 0.000 2.199 22 E HA 0.191 4.542 4.350 0.000 0.000 0.265 22 E C -0.838 175.872 176.600 0.182 0.000 0.882 22 E CA -0.836 55.672 56.400 0.179 0.000 0.759 22 E CB 1.315 31.070 29.700 0.091 0.000 1.148 22 E HN 0.059 nan 8.360 nan 0.000 0.412 23 Y N 2.519 122.766 120.300 -0.088 0.000 2.610 23 Y HA -0.015 4.535 4.550 0.000 0.000 0.332 23 Y C 1.891 177.727 175.900 -0.107 0.000 1.201 23 Y CA -0.197 57.750 58.100 -0.256 0.000 1.465 23 Y CB 0.052 38.347 38.460 -0.276 0.000 1.283 23 Y HN 0.534 nan 8.280 nan 0.000 0.563 24 I N 2.303 122.913 120.570 0.067 0.000 2.399 24 I HA -0.319 3.851 4.170 0.000 0.000 0.254 24 I C 2.129 178.272 176.117 0.043 0.000 1.146 24 I CA 1.462 62.790 61.300 0.048 0.000 1.412 24 I CB -0.182 37.830 38.000 0.018 0.000 1.076 24 I HN 0.665 nan 8.210 nan 0.000 0.432 25 L N -1.009 120.235 121.223 0.034 0.000 2.307 25 L HA 0.041 4.381 4.340 0.000 0.000 0.211 25 L C 1.698 178.578 176.870 0.016 0.000 1.099 25 L CA 1.207 56.062 54.840 0.025 0.000 0.816 25 L CB -0.330 41.736 42.059 0.011 0.000 0.952 25 L HN -0.032 nan 8.230 nan 0.000 0.455 26 D N 0.589 121.009 120.400 0.034 0.000 2.106 26 D HA -0.199 4.441 4.640 0.000 0.000 0.191 26 D C 2.274 178.582 176.300 0.012 0.000 0.997 26 D CA 2.197 56.201 54.000 0.006 0.000 0.834 26 D CB -0.204 40.594 40.800 -0.003 0.000 0.956 26 D HN 0.292 nan 8.370 nan 0.000 0.448 27 V N 1.015 120.948 119.914 0.031 0.000 2.237 27 V HA -0.258 3.863 4.120 0.000 0.000 0.245 27 V C 2.496 178.610 176.094 0.034 0.000 1.046 27 V CA 1.839 64.158 62.300 0.033 0.000 1.007 27 V CB -1.223 30.628 31.823 0.046 0.000 0.638 27 V HN 0.231 nan 8.190 nan 0.000 0.445 28 A N -0.069 122.776 122.820 0.042 0.000 1.915 28 A HA -0.358 3.962 4.320 0.000 0.000 0.220 28 A C 2.203 179.817 177.584 0.050 0.000 1.198 28 A CA 2.583 54.650 52.037 0.050 0.000 0.647 28 A CB -0.714 18.323 19.000 0.061 0.000 0.825 28 A HN 0.679 nan 8.150 nan 0.000 0.456 29 E N -1.355 118.871 120.200 0.044 0.000 2.051 29 E HA -0.225 4.125 4.350 0.000 0.000 0.192 29 E C 2.134 178.753 176.600 0.033 0.000 0.991 29 E CA 1.220 57.646 56.400 0.044 0.000 0.799 29 E CB -0.164 29.548 29.700 0.021 0.000 0.748 29 E HN 0.677 nan 8.360 nan 0.000 0.449 30 E N 1.285 121.498 120.200 0.022 0.000 2.085 30 E HA -0.218 4.133 4.350 0.000 0.000 0.194 30 E C 1.805 178.417 176.600 0.021 0.000 0.994 30 E CA 1.299 57.709 56.400 0.017 0.000 0.801 30 E CB -0.021 29.686 29.700 0.011 0.000 0.743 30 E HN 0.126 nan 8.360 nan 0.000 0.453 31 E N -0.775 119.440 120.200 0.026 0.000 2.110 31 E HA -0.068 4.283 4.350 0.000 0.000 0.193 31 E C 1.381 177.998 176.600 0.028 0.000 0.988 31 E CA 1.314 57.730 56.400 0.026 0.000 0.804 31 E CB -0.349 29.369 29.700 0.029 0.000 0.745 31 E HN 0.417 nan 8.360 nan 0.000 0.458 32 G N -0.300 108.521 108.800 0.035 0.000 2.155 32 G HA2 -0.147 3.813 3.960 0.000 0.000 0.130 32 G HA3 -0.147 3.813 3.960 0.000 0.000 0.130 32 G C -0.181 174.747 174.900 0.047 0.000 1.027 32 G CA -0.107 45.016 45.100 0.037 0.000 0.705 32 G HN 0.099 nan 8.290 nan 0.000 0.496 33 L N 1.526 122.783 121.223 0.057 0.000 2.332 33 L HA 0.708 5.049 4.340 0.000 0.000 0.269 33 L C 0.029 176.960 176.870 0.101 0.000 1.016 33 L CA -0.827 54.057 54.840 0.073 0.000 0.809 33 L CB 1.217 43.317 42.059 0.068 0.000 1.280 33 L HN 0.305 nan 8.230 nan 0.000 0.447 34 D N 1.531 122.004 120.400 0.122 0.000 2.340 34 D HA 0.581 5.222 4.640 0.000 0.000 0.243 34 D C -1.292 175.127 176.300 0.198 0.000 0.988 34 D CA -0.481 53.612 54.000 0.154 0.000 0.959 34 D CB 2.855 43.732 40.800 0.129 0.000 1.226 34 D HN 0.195 nan 8.370 nan 0.000 0.509 35 L N 0.230 121.537 121.223 0.141 0.000 2.700 35 L HA 0.269 4.609 4.340 0.000 0.000 0.255 35 L C -3.129 173.683 176.870 -0.096 0.000 0.933 35 L CA -1.284 53.533 54.840 -0.039 0.000 0.920 35 L CB 2.187 44.266 42.059 0.034 0.000 1.472 35 L HN 0.266 nan 8.230 nan 0.000 0.426 36 P HA 0.391 nan 4.420 nan 0.000 0.280 36 P C -1.652 175.467 177.300 -0.301 0.000 1.244 36 P CA 0.266 63.143 63.100 -0.371 0.000 0.784 36 P CB 0.666 32.164 31.700 -0.338 0.000 0.913 37 Y N -0.575 119.686 120.300 -0.066 0.000 2.677 37 Y HA 0.666 5.217 4.550 0.000 0.000 0.334 37 Y C 0.322 176.203 175.900 -0.032 0.000 1.154 37 Y CA -0.862 57.208 58.100 -0.049 0.000 1.070 37 Y CB 0.421 38.859 38.460 -0.038 0.000 1.294 37 Y HN 0.263 nan 8.280 nan 0.000 0.475 38 S N -0.521 115.308 115.700 0.214 0.000 3.316 38 S HA 0.022 4.492 4.470 0.000 0.000 0.174 38 S C 1.527 176.243 174.600 0.193 0.000 0.734 38 S CA 0.338 58.628 58.200 0.151 0.000 0.861 38 S CB -0.500 62.733 63.200 0.053 0.000 1.009 38 S HN 0.958 nan 8.310 nan 0.000 0.728 39 C N 1.841 121.209 119.300 0.113 0.000 2.432 39 C HA 0.396 4.856 4.460 0.000 0.000 0.280 39 C C 1.663 176.686 174.990 0.055 0.000 1.353 39 C CA 0.525 59.586 59.018 0.070 0.000 1.766 39 C CB -1.444 26.322 27.740 0.043 0.000 1.924 39 C HN 0.748 nan 8.230 nan 0.000 0.509 40 R N -0.388 120.144 120.500 0.053 0.000 3.977 40 R HA -0.240 4.100 4.340 0.000 0.000 0.428 40 R C 0.894 177.199 176.300 0.007 0.000 1.079 40 R CA 1.003 57.096 56.100 -0.012 0.000 1.269 40 R CB -1.625 28.655 30.300 -0.033 0.000 1.856 40 R HN 0.780 nan 8.270 nan 0.000 0.551 41 A N -0.831 121.998 122.820 0.016 0.000 2.456 41 A HA 0.482 4.803 4.320 0.000 0.000 0.237 41 A C 1.273 178.863 177.584 0.011 0.000 1.217 41 A CA 1.221 53.269 52.037 0.018 0.000 0.962 41 A CB 0.851 19.869 19.000 0.030 0.000 1.079 41 A HN 0.999 nan 8.150 nan 0.000 0.536 42 G N -1.152 107.652 108.800 0.007 0.000 2.143 42 G HA2 -0.049 3.911 3.960 0.000 0.000 0.248 42 G HA3 -0.049 3.911 3.960 0.000 0.000 0.248 42 G C 0.977 175.916 174.900 0.065 0.000 0.991 42 G CA 0.752 45.872 45.100 0.034 0.000 0.689 42 G HN 1.454 nan 8.290 nan 0.000 0.522 43 A N -1.327 121.513 122.820 0.034 0.000 2.178 43 A HA 0.568 4.888 4.320 0.000 0.000 0.211 43 A C 1.807 179.393 177.584 0.003 0.000 1.157 43 A CA 2.142 54.189 52.037 0.017 0.000 0.780 43 A CB -0.336 18.675 19.000 0.018 0.000 0.828 43 A HN 2.089 nan 8.150 nan 0.000 0.476 44 C N -3.732 115.573 119.300 0.009 0.000 3.276 44 C HA 0.758 5.218 4.460 0.000 0.000 0.361 44 C C 1.445 176.430 174.990 -0.008 0.000 3.667 44 C CA 0.572 59.587 59.018 -0.005 0.000 1.341 44 C CB 0.905 28.645 27.740 -0.000 0.000 4.126 44 C HN 0.403 nan 8.230 nan 0.000 0.474 45 S N -0.215 115.471 115.700 -0.023 0.000 2.554 45 S HA 0.063 4.533 4.470 0.000 0.000 0.227 45 S C 1.519 176.095 174.600 -0.040 0.000 1.050 45 S CA 1.085 59.261 58.200 -0.040 0.000 0.927 45 S CB -0.841 62.320 63.200 -0.064 0.000 0.859 45 S HN 1.326 nan 8.310 nan 0.000 0.494 46 T N 1.648 116.181 114.554 -0.035 0.000 2.680 46 T HA -0.265 4.085 4.350 0.000 0.000 0.268 46 T C 1.863 176.525 174.700 -0.063 0.000 1.033 46 T CA 1.715 63.783 62.100 -0.052 0.000 1.152 46 T CB -1.667 67.176 68.868 -0.041 0.000 0.859 46 T HN 0.804 nan 8.240 nan 0.000 0.452 47 C N 1.832 121.120 119.300 -0.021 0.000 2.525 47 C HA 0.838 5.298 4.460 0.000 0.000 0.313 47 C C 1.224 176.208 174.990 -0.010 0.000 1.311 47 C CA -1.615 57.397 59.018 -0.011 0.000 1.725 47 C CB -2.047 25.728 27.740 0.058 0.000 1.926 47 C HN 0.707 nan 8.230 nan 0.000 0.595 48 A N 1.056 123.871 122.820 -0.008 0.000 2.520 48 A HA 0.565 4.886 4.320 0.000 0.000 0.245 48 A C 0.755 178.386 177.584 0.079 0.000 1.072 48 A CA 0.877 52.936 52.037 0.036 0.000 0.761 48 A CB -0.194 18.811 19.000 0.008 0.000 1.004 48 A HN 1.010 nan 8.150 nan 0.000 0.499 49 G N 1.077 109.943 108.800 0.109 0.000 2.568 49 G HA2 0.597 4.557 3.960 0.000 0.000 0.313 49 G HA3 0.597 4.557 3.960 0.000 0.000 0.313 49 G C -0.919 174.043 174.900 0.103 0.000 1.227 49 G CA -0.541 44.614 45.100 0.092 0.000 0.979 49 G HN 0.550 nan 8.290 nan 0.000 0.486 50 K N 0.770 121.167 120.400 -0.005 0.000 2.507 50 K HA 0.358 4.678 4.320 0.000 0.000 0.252 50 K C -0.743 175.777 176.600 -0.134 0.000 0.943 50 K CA -0.665 55.513 56.287 -0.182 0.000 0.808 50 K CB 1.663 34.023 32.500 -0.233 0.000 1.142 50 K HN 0.401 nan 8.250 nan 0.000 0.426 51 L N 4.641 125.776 121.223 -0.148 0.000 2.410 51 L HA 0.082 4.422 4.340 0.000 0.000 0.273 51 L C 1.224 178.036 176.870 -0.096 0.000 1.152 51 L CA -0.163 54.619 54.840 -0.097 0.000 0.855 51 L CB 1.123 43.130 42.059 -0.086 0.000 1.129 51 L HN 0.416 nan 8.230 nan 0.000 0.463 52 V N 2.465 122.341 119.914 -0.063 0.000 2.391 52 V HA 0.052 4.172 4.120 0.000 0.000 0.237 52 V C 0.821 176.890 176.094 -0.043 0.000 1.046 52 V CA 0.765 63.034 62.300 -0.051 0.000 1.053 52 V CB 0.552 32.356 31.823 -0.032 0.000 0.704 52 V HN 0.729 nan 8.190 nan 0.000 0.475 53 S N -2.118 113.562 115.700 -0.033 0.000 2.632 53 S HA 0.748 5.218 4.470 0.000 0.000 0.289 53 S C -0.010 174.573 174.600 -0.028 0.000 1.115 53 S CA 0.147 58.331 58.200 -0.026 0.000 0.889 53 S CB 1.697 64.888 63.200 -0.014 0.000 1.116 53 S HN 1.027 nan 8.310 nan 0.000 0.486 54 G N 2.192 110.975 108.800 -0.027 0.000 2.384 54 G HA2 -0.030 3.930 3.960 0.000 0.000 0.204 54 G HA3 -0.030 3.930 3.960 0.000 0.000 0.204 54 G C -2.823 172.048 174.900 -0.047 0.000 1.237 54 G CA -0.240 44.840 45.100 -0.033 0.000 1.060 54 G HN 0.574 nan 8.290 nan 0.000 0.514 55 P HA 0.604 nan 4.420 nan 0.000 0.194 55 P C 0.285 177.543 177.300 -0.070 0.000 1.105 55 P CA 1.789 64.843 63.100 -0.076 0.000 0.797 55 P CB 0.118 31.749 31.700 -0.115 0.000 0.687 56 A N -1.476 121.295 122.820 -0.081 0.000 2.596 56 A HA 0.494 4.814 4.320 0.000 0.000 0.305 56 A C -3.069 174.467 177.584 -0.080 0.000 1.032 56 A CA -0.811 51.180 52.037 -0.076 0.000 0.776 56 A CB 0.204 19.163 19.000 -0.069 0.000 1.253 56 A HN 0.113 nan 8.150 nan 0.000 0.402 57 P HA 0.320 nan 4.420 nan 0.000 0.286 57 P C -0.761 176.515 177.300 -0.040 0.000 1.269 57 P CA 0.097 63.167 63.100 -0.050 0.000 0.787 57 P CB 1.155 32.818 31.700 -0.061 0.000 0.920 58 D N 3.309 123.728 120.400 0.032 0.000 2.433 58 D HA -0.141 4.499 4.640 0.000 0.000 0.274 58 D C 0.588 176.889 176.300 0.002 0.000 1.344 58 D CA 0.338 54.366 54.000 0.046 0.000 0.989 58 D CB 0.148 41.015 40.800 0.110 0.000 1.116 58 D HN 0.435 nan 8.370 nan 0.000 0.533 59 E N 3.007 123.128 120.200 -0.131 0.000 2.499 59 E HA -0.021 4.329 4.350 0.000 0.000 0.207 59 E C -0.622 175.805 176.600 -0.289 0.000 1.034 59 E CA -0.571 55.666 56.400 -0.272 0.000 1.098 59 E CB -0.246 29.219 29.700 -0.392 0.000 1.148 59 E HN 0.533 nan 8.360 nan 0.000 0.447 60 D N 1.216 121.550 120.400 -0.110 0.000 2.600 60 D HA -0.012 4.628 4.640 0.000 0.000 0.226 60 D C 0.329 176.628 176.300 -0.002 0.000 1.119 60 D CA 0.022 53.992 54.000 -0.051 0.000 1.051 60 D CB 1.071 41.875 40.800 0.006 0.000 1.106 60 D HN 0.318 nan 8.370 nan 0.000 0.491 61 Q N 0.091 119.858 119.800 -0.055 0.000 1.782 61 Q HA 0.088 4.428 4.340 0.000 0.000 0.147 61 Q C -0.353 175.662 176.000 0.025 0.000 0.546 61 Q CA -0.247 55.559 55.803 0.005 0.000 0.849 61 Q CB 0.169 28.889 28.738 -0.030 0.000 0.972 61 Q HN 0.118 nan 8.270 nan 0.000 0.242 62 S N 1.507 117.165 115.700 -0.070 0.000 2.423 62 S HA 0.293 4.763 4.470 0.000 0.000 0.302 62 S C -0.796 174.087 174.600 0.472 0.000 1.143 62 S CA -0.027 58.209 58.200 0.061 0.000 1.080 62 S CB 0.023 63.215 63.200 -0.014 0.000 1.081 62 S HN 0.277 nan 8.310 nan 0.000 0.522 63 F N 1.989 121.920 119.950 -0.031 0.000 1.963 63 F HA 0.295 4.822 4.527 0.000 0.000 0.218 63 F C 1.287 177.075 175.800 -0.021 0.000 1.249 63 F CA -0.921 57.064 58.000 -0.024 0.000 1.294 63 F CB -1.096 37.895 39.000 -0.015 0.000 1.877 63 F HN 0.359 nan 8.300 nan 0.000 0.210 64 L N 1.605 122.714 121.223 -0.189 0.000 4.701 64 L HA -0.273 4.067 4.340 0.000 0.000 0.544 64 L C -0.580 176.083 176.870 -0.344 0.000 0.873 64 L CA 1.512 56.219 54.840 -0.222 0.000 0.945 64 L CB -0.904 41.099 42.059 -0.095 0.000 1.793 64 L HN 0.233 nan 8.230 nan 0.000 1.104 65 D N 0.955 120.957 120.400 -0.662 0.000 2.461 65 D HA 0.150 4.790 4.640 0.000 0.000 0.240 65 D C -0.454 175.409 176.300 -0.728 0.000 1.094 65 D CA -0.490 53.228 54.000 -0.471 0.000 0.868 65 D CB 0.672 41.421 40.800 -0.084 0.000 1.062 65 D HN 0.300 nan 8.370 nan 0.000 0.530 66 D N 2.134 122.284 120.400 -0.417 0.000 7.547 66 D HA -0.229 4.411 4.640 0.000 0.000 0.125 66 D C 0.251 176.408 176.300 -0.238 0.000 1.148 66 D CA 0.818 54.651 54.000 -0.280 0.000 0.811 66 D CB 0.212 40.914 40.800 -0.164 0.000 1.599 66 D HN 0.349 nan 8.370 nan 0.000 0.920 67 D N 2.413 122.682 120.400 -0.218 0.000 2.813 67 D HA -0.122 4.518 4.640 0.000 0.000 0.236 67 D C -0.064 176.292 176.300 0.093 0.000 1.135 67 D CA 0.598 54.586 54.000 -0.019 0.000 1.515 67 D CB 0.122 40.908 40.800 -0.024 0.000 1.148 67 D HN 0.189 nan 8.370 nan 0.000 0.487 68 Q N 2.103 122.004 119.800 0.169 0.000 2.409 68 Q HA 0.157 4.497 4.340 0.000 0.000 0.345 68 Q C 1.173 177.308 176.000 0.224 0.000 0.847 68 Q CA -0.359 55.543 55.803 0.166 0.000 1.092 68 Q CB 0.062 28.875 28.738 0.125 0.000 1.377 68 Q HN 0.522 nan 8.270 nan 0.000 0.399 69 I N -2.484 118.220 120.570 0.224 0.000 2.394 69 I HA -0.197 3.974 4.170 0.000 0.000 0.251 69 I C 1.750 177.905 176.117 0.062 0.000 1.136 69 I CA 1.146 62.517 61.300 0.117 0.000 1.425 69 I CB -0.568 37.424 38.000 -0.013 0.000 1.079 69 I HN 0.317 nan 8.210 nan 0.000 0.425 70 Q N 1.779 121.620 119.800 0.067 0.000 2.173 70 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 70 Q C 2.245 178.255 176.000 0.016 0.000 0.989 70 Q CA 2.604 58.429 55.803 0.037 0.000 0.872 70 Q CB -0.139 28.629 28.738 0.050 0.000 0.909 70 Q HN 0.697 nan 8.270 nan 0.000 0.420 71 A N -0.840 122.008 122.820 0.047 0.000 2.178 71 A HA 0.056 4.376 4.320 0.000 0.000 0.218 71 A C 1.547 179.031 177.584 -0.166 0.000 1.157 71 A CA 1.577 53.622 52.037 0.013 0.000 0.689 71 A CB -0.381 18.747 19.000 0.214 0.000 0.787 71 A HN 0.611 nan 8.150 nan 0.000 0.465 72 G N -3.243 105.475 108.800 -0.137 0.000 2.163 72 G HA2 -0.235 3.725 3.960 0.000 0.000 0.213 72 G HA3 -0.235 3.725 3.960 0.000 0.000 0.213 72 G C -0.074 174.683 174.900 -0.238 0.000 0.991 72 G CA -0.003 44.981 45.100 -0.194 0.000 0.653 72 G HN 0.415 nan 8.290 nan 0.000 0.518 73 Y N 0.967 121.258 120.300 -0.014 0.000 2.539 73 Y HA 0.549 5.099 4.550 0.000 0.000 0.352 73 Y C 1.228 177.116 175.900 -0.020 0.000 1.004 73 Y CA -0.503 57.588 58.100 -0.015 0.000 1.278 73 Y CB 0.282 38.735 38.460 -0.012 0.000 1.136 73 Y HN 0.185 nan 8.280 nan 0.000 0.528 74 I N 4.270 124.888 120.570 0.080 0.000 2.396 74 I HA 0.174 4.344 4.170 0.000 0.000 0.292 74 I C -0.258 175.866 176.117 0.012 0.000 0.999 74 I CA -0.449 60.849 61.300 -0.003 0.000 1.310 74 I CB 1.069 39.038 38.000 -0.051 0.000 1.404 74 I HN 0.401 nan 8.210 nan 0.000 0.496 75 L N 6.066 127.262 121.223 -0.045 0.000 2.352 75 L HA 0.139 4.479 4.340 0.000 0.000 0.272 75 L C 1.551 178.347 176.870 -0.122 0.000 1.109 75 L CA -0.247 54.562 54.840 -0.051 0.000 0.952 75 L CB 0.658 42.699 42.059 -0.030 0.000 1.314 75 L HN 0.884 nan 8.230 nan 0.000 0.427 76 T N -2.964 111.540 114.554 -0.084 0.000 2.836 76 T HA -0.272 4.078 4.350 0.000 0.000 0.268 76 T C 1.644 176.255 174.700 -0.147 0.000 1.080 76 T CA 1.587 63.630 62.100 -0.096 0.000 1.128 76 T CB -0.701 68.153 68.868 -0.023 0.000 0.839 76 T HN 0.806 nan 8.240 nan 0.000 0.507 77 C N -0.584 118.616 119.300 -0.167 0.000 2.594 77 C HA 0.591 5.051 4.460 0.000 0.000 0.265 77 C C 1.451 176.162 174.990 -0.465 0.000 1.351 77 C CA -0.484 58.425 59.018 -0.180 0.000 1.744 77 C CB -0.950 26.735 27.740 -0.092 0.000 1.890 77 C HN 0.343 nan 8.230 nan 0.000 0.551 78 V N 1.418 120.915 119.914 -0.695 0.000 2.792 78 V HA 0.596 4.716 4.120 0.000 0.000 0.360 78 V C 0.481 175.907 176.094 -1.114 0.000 1.306 78 V CA 0.626 62.134 62.300 -1.320 0.000 1.245 78 V CB -0.069 31.390 31.823 -0.606 0.000 1.382 78 V HN 0.655 nan 8.190 nan 0.000 0.636 79 A N 0.038 122.317 122.820 -0.901 0.000 2.342 79 A HA 0.863 5.183 4.320 0.000 0.000 0.323 79 A C -1.443 175.887 177.584 -0.423 0.000 1.125 79 A CA -0.364 51.381 52.037 -0.486 0.000 0.785 79 A CB 0.989 19.845 19.000 -0.240 0.000 1.221 79 A HN 0.399 nan 8.150 nan 0.000 0.463 80 Y N 2.917 123.231 120.300 0.022 0.000 2.328 80 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 80 Y C -2.097 173.802 175.900 -0.001 0.000 0.960 80 Y CA -2.259 55.894 58.100 0.088 0.000 1.134 80 Y CB 2.175 40.690 38.460 0.091 0.000 1.166 80 Y HN 0.506 nan 8.280 nan 0.000 0.464 81 P HA 0.057 nan 4.420 nan 0.000 0.275 81 P C 0.083 177.299 177.300 -0.139 0.000 1.227 81 P CA -0.102 63.012 63.100 0.023 0.000 0.781 81 P CB 1.844 33.608 31.700 0.106 0.000 0.906 82 T N 0.609 114.972 114.554 -0.318 0.000 3.044 82 T HA 0.406 4.756 4.350 0.000 0.000 0.260 82 T C 0.544 174.650 174.700 -0.989 0.000 1.019 82 T CA 0.474 62.270 62.100 -0.507 0.000 0.921 82 T CB 0.001 68.734 68.868 -0.226 0.000 1.053 82 T HN 0.736 nan 8.240 nan 0.000 0.533 83 G N 0.209 108.381 108.800 -1.047 0.000 2.435 83 G HA2 0.379 4.339 3.960 0.000 0.000 0.296 83 G HA3 0.379 4.339 3.960 0.000 0.000 0.296 83 G C -2.115 172.758 174.900 -0.045 0.000 1.240 83 G CA -0.780 43.889 45.100 -0.719 0.000 0.872 83 G HN 0.037 nan 8.290 nan 0.000 0.480 84 D N -0.174 120.301 120.400 0.125 0.000 2.341 84 D HA 0.563 5.203 4.640 0.000 0.000 0.245 84 D C 0.469 176.795 176.300 0.044 0.000 1.106 84 D CA 0.802 54.876 54.000 0.123 0.000 0.905 84 D CB 1.022 41.892 40.800 0.118 0.000 1.202 84 D HN 0.929 nan 8.370 nan 0.000 0.426 85 C N -0.334 118.992 119.300 0.044 0.000 3.292 85 C HA 0.755 5.215 4.460 0.000 0.000 0.338 85 C C -1.017 173.982 174.990 0.015 0.000 1.323 85 C CA -1.131 57.895 59.018 0.013 0.000 1.232 85 C CB 0.350 28.085 27.740 -0.008 0.000 1.517 85 C HN 0.508 nan 8.230 nan 0.000 0.470 86 V N 0.828 120.743 119.914 0.001 0.000 2.656 86 V HA 0.956 5.076 4.120 0.000 0.000 0.307 86 V C -0.745 175.345 176.094 -0.007 0.000 1.051 86 V CA -0.354 61.947 62.300 0.002 0.000 0.893 86 V CB 1.396 33.219 31.823 0.000 0.000 0.999 86 V HN 2.136 nan 8.190 nan 0.000 0.426 87 I N 1.406 121.977 120.570 0.001 0.000 2.644 87 I HA 0.641 4.811 4.170 0.000 0.000 0.291 87 I C -0.465 175.660 176.117 0.014 0.000 1.180 87 I CA -0.562 60.736 61.300 -0.004 0.000 1.040 87 I CB 2.239 40.235 38.000 -0.007 0.000 1.255 87 I HN 0.817 nan 8.210 nan 0.000 0.422 88 E N 3.424 123.629 120.200 0.008 0.000 2.392 88 E HA 0.261 4.611 4.350 0.000 0.000 0.264 88 E C 0.164 176.807 176.600 0.072 0.000 1.024 88 E CA 0.317 56.737 56.400 0.033 0.000 0.903 88 E CB 0.892 30.606 29.700 0.023 0.000 0.963 88 E HN 0.839 nan 8.360 nan 0.000 0.432 89 T N -1.197 113.435 114.554 0.130 0.000 2.954 89 T HA 0.009 4.359 4.350 0.000 0.000 0.252 89 T C 0.272 175.133 174.700 0.267 0.000 0.983 89 T CA -0.215 61.999 62.100 0.190 0.000 0.941 89 T CB 0.032 69.025 68.868 0.208 0.000 1.141 89 T HN 0.364 nan 8.240 nan 0.000 0.500 90 H N 1.836 120.927 119.070 0.036 0.000 2.872 90 H HA 0.546 5.102 4.556 0.000 0.000 0.273 90 H C 0.297 175.652 175.328 0.046 0.000 1.205 90 H CA -0.529 55.538 56.048 0.032 0.000 1.342 90 H CB 0.612 30.386 29.762 0.021 0.000 1.469 90 H HN 0.261 nan 8.280 nan 0.000 0.487 91 K N 2.489 122.944 120.400 0.091 0.000 2.706 91 K HA 0.065 4.385 4.320 0.000 0.000 0.203 91 K C -0.463 176.159 176.600 0.037 0.000 1.102 91 K CA -0.112 56.244 56.287 0.116 0.000 1.058 91 K CB 0.723 33.356 32.500 0.222 0.000 0.779 91 K HN 0.683 nan 8.250 nan 0.000 0.483 92 E N 1.941 122.135 120.200 -0.011 0.000 1.963 92 E HA 0.161 4.511 4.350 0.000 0.000 0.274 92 E C -0.610 175.991 176.600 0.001 0.000 1.061 92 E CA -0.326 56.039 56.400 -0.059 0.000 0.847 92 E CB 0.521 30.187 29.700 -0.057 0.000 1.083 92 E HN -0.053 nan 8.360 nan 0.000 0.402 93 E N 2.117 122.325 120.200 0.012 0.000 2.245 93 E HA 0.119 4.469 4.350 0.000 0.000 0.195 93 E C -0.572 176.095 176.600 0.112 0.000 1.134 93 E CA 0.527 56.992 56.400 0.109 0.000 0.585 93 E CB -0.336 29.425 29.700 0.103 0.000 0.824 93 E HN 0.546 nan 8.360 nan 0.000 0.454 94 A N -0.535 122.250 122.820 -0.059 0.000 2.134 94 A HA 0.237 4.557 4.320 0.000 0.000 0.169 94 A C 1.466 178.346 177.584 -1.173 0.000 1.465 94 A CA 0.302 52.169 52.037 -0.282 0.000 1.855 94 A CB -0.607 18.350 19.000 -0.072 0.000 1.812 94 A HN 0.075 nan 8.150 nan 0.000 0.866 95 L N -0.667 119.988 121.223 -0.948 0.000 1.990 95 L HA -0.078 4.262 4.340 0.000 0.000 0.213 95 L C 0.884 177.188 176.870 -0.944 0.000 1.072 95 L CA 2.254 56.556 54.840 -0.896 0.000 0.755 95 L CB -0.634 41.096 42.059 -0.548 0.000 0.889 95 L HN 0.658 nan 8.230 nan 0.000 0.432 96 Y N 0.000 120.227 120.300 -0.122 0.000 2.660 96 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 96 Y CA 0.000 58.056 58.100 -0.074 0.000 1.940 96 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 96 Y HN 0.000 nan 8.280 nan 0.000 0.758