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_D 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 0.000 177.289 177.584 -0.491 0.000 1.274 1 A CA 0.000 51.824 52.037 -0.355 0.000 0.836 1 A CB 0.000 18.836 19.000 -0.274 0.000 0.831 2 S N 1.408 116.657 115.700 -0.751 0.000 2.269 2 S HA 0.687 5.157 4.470 0.000 0.000 0.194 2 S C -1.357 172.870 174.600 -0.622 0.000 1.547 2 S CA -0.306 57.586 58.200 -0.512 0.000 1.186 2 S CB -0.340 62.684 63.200 -0.293 0.000 1.069 2 S HN 0.372 nan 8.310 nan 0.000 0.473 3 Y N 0.909 121.217 120.300 0.013 0.000 2.446 3 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 3 Y C 0.370 176.277 175.900 0.012 0.000 1.055 3 Y CA -1.509 56.598 58.100 0.012 0.000 1.101 3 Y CB 0.991 39.460 38.460 0.014 0.000 1.221 3 Y HN 0.291 nan 8.280 nan 0.000 0.460 4 K N 2.402 122.898 120.400 0.159 0.000 2.285 4 K HA 0.515 4.835 4.320 0.000 0.000 0.286 4 K C -1.264 175.391 176.600 0.091 0.000 1.072 4 K CA -0.458 55.883 56.287 0.091 0.000 0.913 4 K CB 0.541 33.083 32.500 0.068 0.000 1.067 4 K HN 0.605 nan 8.250 nan 0.000 0.479 5 V N 3.267 123.222 119.914 0.069 0.000 2.588 5 V HA 0.522 4.642 4.120 0.000 0.000 0.304 5 V C -0.914 175.202 176.094 0.037 0.000 1.042 5 V CA -0.338 61.994 62.300 0.054 0.000 0.877 5 V CB 1.795 33.657 31.823 0.064 0.000 0.996 5 V HN 0.860 nan 8.190 nan 0.000 0.425 6 T N 7.227 121.798 114.554 0.028 0.000 2.770 6 T HA 0.577 4.927 4.350 0.000 0.000 0.283 6 T C -0.655 174.058 174.700 0.021 0.000 0.988 6 T CA -0.750 61.364 62.100 0.023 0.000 0.957 6 T CB 0.975 69.854 68.868 0.018 0.000 0.930 6 T HN 0.642 nan 8.240 nan 0.000 0.443 7 L N 5.693 126.931 121.223 0.026 0.000 2.282 7 L HA 0.362 4.702 4.340 0.000 0.000 0.287 7 L C 0.710 177.600 176.870 0.033 0.000 1.075 7 L CA -0.301 54.559 54.840 0.034 0.000 0.839 7 L CB 0.197 42.282 42.059 0.043 0.000 1.219 7 L HN 0.730 nan 8.230 nan 0.000 0.434 8 K N 2.776 123.192 120.400 0.026 0.000 2.150 8 K HA 0.232 4.552 4.320 0.000 0.000 0.261 8 K C 0.474 177.090 176.600 0.026 0.000 1.127 8 K CA -0.191 56.106 56.287 0.017 0.000 0.989 8 K CB -0.217 32.285 32.500 0.004 0.000 1.475 8 K HN 0.540 nan 8.250 nan 0.000 0.391 9 T N -1.126 113.448 114.554 0.033 0.000 2.934 9 T HA 0.274 4.624 4.350 0.000 0.000 0.283 9 T C -1.847 172.830 174.700 -0.038 0.000 1.005 9 T CA -2.041 60.079 62.100 0.033 0.000 1.041 9 T CB 1.494 70.416 68.868 0.090 0.000 1.042 9 T HN 0.008 nan 8.240 nan 0.000 0.505 10 P HA -0.073 nan 4.420 nan 0.000 0.219 10 P C 0.487 177.750 177.300 -0.061 0.000 1.146 10 P CA 0.978 64.000 63.100 -0.130 0.000 0.808 10 P CB 0.003 31.558 31.700 -0.241 0.000 0.779 11 D N -0.486 119.896 120.400 -0.030 0.000 2.098 11 D HA 0.091 4.732 4.640 0.000 0.000 0.207 11 D C 1.537 177.837 176.300 0.001 0.000 0.979 11 D CA 1.594 55.595 54.000 0.002 0.000 0.878 11 D CB -1.041 39.778 40.800 0.030 0.000 1.028 11 D HN 0.232 nan 8.370 nan 0.000 0.452 12 G N -1.139 107.668 108.800 0.011 0.000 2.650 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.310 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.310 12 G C -1.734 173.175 174.900 0.015 0.000 1.270 12 G CA -0.653 44.452 45.100 0.009 0.000 0.810 12 G HN -0.063 nan 8.290 nan 0.000 0.493 13 D N 1.405 121.813 120.400 0.012 0.000 2.483 13 D HA 0.264 4.904 4.640 0.000 0.000 0.220 13 D C 0.013 176.324 176.300 0.017 0.000 1.173 13 D CA 0.105 54.114 54.000 0.014 0.000 0.964 13 D CB -0.162 40.644 40.800 0.010 0.000 1.046 13 D HN 0.297 nan 8.370 nan 0.000 0.517 14 N N 0.425 119.139 118.700 0.023 0.000 2.488 14 N HA 0.271 5.011 4.740 0.000 0.000 0.274 14 N C -0.745 174.779 175.510 0.023 0.000 1.111 14 N CA -0.400 52.664 53.050 0.025 0.000 0.974 14 N CB 1.601 40.107 38.487 0.032 0.000 1.089 14 N HN 0.017 nan 8.380 nan 0.000 0.465 15 V N 4.052 123.978 119.914 0.020 0.000 2.370 15 V HA 0.401 4.521 4.120 0.000 0.000 0.283 15 V C 0.001 176.107 176.094 0.020 0.000 1.023 15 V CA -0.652 61.661 62.300 0.021 0.000 0.857 15 V CB 0.580 32.414 31.823 0.018 0.000 0.985 15 V HN 0.506 nan 8.190 nan 0.000 0.443 16 I N 2.795 123.379 120.570 0.024 0.000 2.797 16 I HA 0.811 4.981 4.170 0.000 0.000 0.307 16 I C -0.121 176.010 176.117 0.024 0.000 1.033 16 I CA 0.048 61.361 61.300 0.021 0.000 1.071 16 I CB 2.605 40.618 38.000 0.022 0.000 1.255 16 I HN 0.436 nan 8.210 nan 0.000 0.445 17 T N 5.310 119.873 114.554 0.015 0.000 2.791 17 T HA 0.594 4.944 4.350 0.000 0.000 0.288 17 T C -0.956 173.746 174.700 0.003 0.000 0.999 17 T CA -0.469 61.635 62.100 0.007 0.000 0.952 17 T CB 1.088 69.950 68.868 -0.010 0.000 0.938 17 T HN 0.758 nan 8.240 nan 0.000 0.444 18 V N 5.610 125.531 119.914 0.013 0.000 2.623 18 V HA 0.734 4.854 4.120 0.000 0.000 0.304 18 V C -2.770 173.326 176.094 0.002 0.000 1.054 18 V CA -2.761 59.550 62.300 0.019 0.000 0.882 18 V CB 2.370 34.219 31.823 0.043 0.000 1.002 18 V HN 0.565 nan 8.190 nan 0.000 0.424 19 P HA 0.247 nan 4.420 nan 0.000 0.275 19 P C -0.031 177.294 177.300 0.042 0.000 1.228 19 P CA 0.144 63.213 63.100 -0.051 0.000 0.786 19 P CB 0.983 32.654 31.700 -0.048 0.000 0.927 20 D N 1.255 121.675 120.400 0.034 0.000 2.263 20 D HA -0.188 4.452 4.640 0.000 0.000 0.208 20 D C 0.598 176.993 176.300 0.159 0.000 0.971 20 D CA 1.162 55.268 54.000 0.176 0.000 0.867 20 D CB -0.846 40.080 40.800 0.209 0.000 0.929 20 D HN 0.405 nan 8.370 nan 0.000 0.492 21 D N -0.236 120.213 120.400 0.082 0.000 2.336 21 D HA 0.067 4.707 4.640 0.000 0.000 0.228 21 D C -0.219 176.267 176.300 0.311 0.000 1.120 21 D CA -0.220 53.814 54.000 0.056 0.000 0.839 21 D CB -0.209 40.564 40.800 -0.044 0.000 0.932 21 D HN 0.283 nan 8.370 nan 0.000 0.509 22 E N -0.006 120.369 120.200 0.291 0.000 2.263 22 E HA 0.191 4.541 4.350 0.000 0.000 0.268 22 E C -0.918 175.596 176.600 -0.143 0.000 0.884 22 E CA -0.875 55.508 56.400 -0.030 0.000 0.766 22 E CB 1.338 31.025 29.700 -0.022 0.000 1.196 22 E HN -0.081 nan 8.360 nan 0.000 0.416 23 Y N 2.319 122.427 120.300 -0.320 0.000 2.702 23 Y HA -0.081 4.469 4.550 0.000 0.000 0.336 23 Y C 1.489 177.297 175.900 -0.154 0.000 1.235 23 Y CA 0.202 58.097 58.100 -0.342 0.000 1.492 23 Y CB 0.005 38.245 38.460 -0.366 0.000 1.308 23 Y HN 0.601 nan 8.280 nan 0.000 0.589 24 I N 1.323 121.929 120.570 0.059 0.000 2.264 24 I HA -0.282 3.888 4.170 0.000 0.000 0.248 24 I C 2.140 178.261 176.117 0.006 0.000 1.111 24 I CA 1.040 62.358 61.300 0.031 0.000 1.382 24 I CB -0.406 37.609 38.000 0.026 0.000 1.060 24 I HN 0.591 nan 8.210 nan 0.000 0.418 25 L N 0.603 121.816 121.223 -0.017 0.000 1.988 25 L HA -0.220 4.120 4.340 0.000 0.000 0.207 25 L C 1.951 178.788 176.870 -0.054 0.000 1.071 25 L CA 1.967 56.773 54.840 -0.057 0.000 0.744 25 L CB -1.145 40.841 42.059 -0.123 0.000 0.893 25 L HN 0.201 nan 8.230 nan 0.000 0.433 26 D N -0.665 119.714 120.400 -0.035 0.000 2.230 26 D HA -0.242 4.399 4.640 0.000 0.000 0.189 26 D C 2.164 178.445 176.300 -0.031 0.000 1.006 26 D CA 2.348 56.324 54.000 -0.039 0.000 0.853 26 D CB -0.411 40.374 40.800 -0.024 0.000 0.959 26 D HN 0.251 nan 8.370 nan 0.000 0.449 27 V N 0.569 120.473 119.914 -0.017 0.000 2.688 27 V HA -0.230 3.890 4.120 0.000 0.000 0.256 27 V C 2.317 178.408 176.094 -0.004 0.000 1.084 27 V CA 1.565 63.859 62.300 -0.009 0.000 1.103 27 V CB -1.127 30.695 31.823 -0.001 0.000 0.688 27 V HN 0.251 nan 8.190 nan 0.000 0.480 28 A N 0.004 122.820 122.820 -0.006 0.000 1.883 28 A HA -0.251 4.069 4.320 0.000 0.000 0.217 28 A C 2.256 179.844 177.584 0.006 0.000 1.186 28 A CA 2.062 54.100 52.037 0.002 0.000 0.624 28 A CB -0.423 18.575 19.000 -0.004 0.000 0.822 28 A HN 0.596 nan 8.150 nan 0.000 0.444 29 E N -1.099 119.099 120.200 -0.003 0.000 2.001 29 E HA -0.198 4.152 4.350 0.000 0.000 0.193 29 E C 2.197 178.802 176.600 0.008 0.000 0.994 29 E CA 1.082 57.485 56.400 0.005 0.000 0.815 29 E CB -0.189 29.504 29.700 -0.012 0.000 0.770 29 E HN 0.504 nan 8.360 nan 0.000 0.453 30 E N 1.063 121.263 120.200 -0.001 0.000 2.097 30 E HA -0.239 4.111 4.350 0.000 0.000 0.196 30 E C 1.845 178.448 176.600 0.005 0.000 1.000 30 E CA 1.347 57.748 56.400 0.001 0.000 0.804 30 E CB -0.102 29.596 29.700 -0.005 0.000 0.740 30 E HN 0.157 nan 8.360 nan 0.000 0.454 31 E N -1.234 118.969 120.200 0.005 0.000 2.023 31 E HA -0.106 4.244 4.350 0.000 0.000 0.196 31 E C 1.585 178.193 176.600 0.013 0.000 1.003 31 E CA 1.667 58.072 56.400 0.009 0.000 0.809 31 E CB -0.369 29.337 29.700 0.009 0.000 0.755 31 E HN 0.449 nan 8.360 nan 0.000 0.449 32 G N -1.040 107.771 108.800 0.018 0.000 3.509 32 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 32 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 32 G C 0.530 175.447 174.900 0.030 0.000 0.951 32 G CA 0.186 45.299 45.100 0.022 0.000 0.844 32 G HN 0.125 nan 8.290 nan 0.000 0.568 33 L N 0.644 121.886 121.223 0.032 0.000 2.895 33 L HA 0.807 5.147 4.340 0.000 0.000 0.168 33 L C 0.766 177.663 176.870 0.045 0.000 1.252 33 L CA -0.440 54.425 54.840 0.041 0.000 1.305 33 L CB -0.185 41.899 42.059 0.042 0.000 2.208 33 L HN 0.189 nan 8.230 nan 0.000 0.503 34 D N -1.853 118.575 120.400 0.047 0.000 2.961 34 D HA 0.786 5.426 4.640 0.000 0.000 0.257 34 D C -1.213 175.084 176.300 -0.005 0.000 1.211 34 D CA -0.579 53.441 54.000 0.035 0.000 1.066 34 D CB 1.249 42.066 40.800 0.028 0.000 1.291 34 D HN 0.264 nan 8.370 nan 0.000 0.629 35 L N -0.007 121.184 121.223 -0.053 0.000 4.947 35 L HA 0.169 4.509 4.340 0.000 0.000 0.232 35 L C -2.902 173.941 176.870 -0.046 0.000 1.064 35 L CA -0.860 53.899 54.840 -0.135 0.000 0.907 35 L CB 0.768 42.795 42.059 -0.053 0.000 1.524 35 L HN 0.415 nan 8.230 nan 0.000 0.332 36 P HA 0.288 nan 4.420 nan 0.000 0.268 36 P C -1.468 175.878 177.300 0.076 0.000 1.205 36 P CA 0.315 63.374 63.100 -0.068 0.000 0.771 36 P CB 0.452 32.095 31.700 -0.095 0.000 0.858 37 Y N -0.100 120.162 120.300 -0.064 0.000 2.581 37 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 37 Y C -0.155 175.723 175.900 -0.037 0.000 1.108 37 Y CA -0.692 57.378 58.100 -0.050 0.000 1.033 37 Y CB 1.327 39.758 38.460 -0.049 0.000 1.318 37 Y HN 0.467 nan 8.280 nan 0.000 0.459 38 S N 0.924 116.748 115.700 0.206 0.000 4.406 38 S HA -0.036 4.434 4.470 0.000 0.000 0.160 38 S C 1.540 176.211 174.600 0.118 0.000 0.981 38 S CA 0.531 58.752 58.200 0.035 0.000 1.170 38 S CB -0.255 62.943 63.200 -0.003 0.000 1.909 38 S HN 1.363 nan 8.310 nan 0.000 0.836 39 C N 2.974 122.325 119.300 0.085 0.000 2.449 39 C HA 0.450 4.910 4.460 0.000 0.000 0.283 39 C C 1.608 176.648 174.990 0.082 0.000 1.453 39 C CA 0.670 59.728 59.018 0.066 0.000 1.779 39 C CB -2.168 25.587 27.740 0.024 0.000 1.779 39 C HN 0.861 nan 8.230 nan 0.000 0.546 40 R N -0.396 120.175 120.500 0.119 0.000 3.989 40 R HA -0.238 4.102 4.340 0.000 0.000 0.335 40 R C 0.698 176.968 176.300 -0.051 0.000 1.223 40 R CA 1.089 57.202 56.100 0.021 0.000 0.962 40 R CB -2.235 28.071 30.300 0.010 0.000 1.393 40 R HN 0.812 nan 8.270 nan 0.000 0.554 41 A N -0.109 122.692 122.820 -0.032 0.000 2.589 41 A HA 0.583 4.903 4.320 0.000 0.000 0.283 41 A C 1.344 178.896 177.584 -0.054 0.000 1.187 41 A CA 0.414 52.422 52.037 -0.049 0.000 0.957 41 A CB 0.536 19.530 19.000 -0.010 0.000 1.175 41 A HN 0.845 nan 8.150 nan 0.000 0.532 42 G N -1.161 107.604 108.800 -0.058 0.000 2.221 42 G HA2 0.036 3.996 3.960 0.000 0.000 0.265 42 G HA3 0.036 3.996 3.960 0.000 0.000 0.265 42 G C 0.633 175.518 174.900 -0.025 0.000 1.041 42 G CA 0.300 45.390 45.100 -0.017 0.000 0.807 42 G HN 1.694 nan 8.290 nan 0.000 0.502 43 A N -1.092 121.704 122.820 -0.040 0.000 2.637 43 A HA 0.697 5.017 4.320 0.000 0.000 0.293 43 A C 1.006 178.553 177.584 -0.061 0.000 1.216 43 A CA 1.104 53.103 52.037 -0.063 0.000 0.956 43 A CB -0.379 18.596 19.000 -0.040 0.000 1.174 43 A HN 2.218 nan 8.150 nan 0.000 0.525 44 C N -3.061 116.207 119.300 -0.053 0.000 3.253 44 C HA 0.659 5.119 4.460 0.000 0.000 0.362 44 C C 1.472 176.446 174.990 -0.027 0.000 1.487 44 C CA 0.356 59.348 59.018 -0.043 0.000 1.179 44 C CB 0.845 28.571 27.740 -0.022 0.000 1.660 44 C HN 0.689 nan 8.230 nan 0.000 0.438 45 S N 0.312 115.998 115.700 -0.023 0.000 2.486 45 S HA 0.020 4.490 4.470 0.000 0.000 0.220 45 S C 1.468 176.071 174.600 0.005 0.000 1.011 45 S CA 1.700 59.889 58.200 -0.018 0.000 0.921 45 S CB -1.103 62.080 63.200 -0.029 0.000 0.785 45 S HN 1.645 nan 8.310 nan 0.000 0.517 46 T N 2.146 116.706 114.554 0.010 0.000 2.493 46 T HA -0.308 4.042 4.350 0.000 0.000 0.256 46 T C 2.071 176.784 174.700 0.021 0.000 1.195 46 T CA 1.884 63.995 62.100 0.017 0.000 1.183 46 T CB -2.063 66.818 68.868 0.022 0.000 0.863 46 T HN 0.902 nan 8.240 nan 0.000 0.418 47 C N 2.551 121.870 119.300 0.030 0.000 2.507 47 C HA 0.750 5.210 4.460 0.000 0.000 0.301 47 C C 1.362 176.367 174.990 0.025 0.000 1.351 47 C CA -1.567 57.463 59.018 0.021 0.000 1.650 47 C CB -2.420 25.330 27.740 0.016 0.000 1.676 47 C HN 0.728 nan 8.230 nan 0.000 0.594 48 A N 0.910 123.758 122.820 0.046 0.000 2.488 48 A HA 0.588 4.908 4.320 0.000 0.000 0.249 48 A C 0.717 178.360 177.584 0.098 0.000 1.083 48 A CA 0.798 52.886 52.037 0.086 0.000 0.768 48 A CB -0.188 18.863 19.000 0.086 0.000 1.017 48 A HN 1.007 nan 8.150 nan 0.000 0.496 49 G N 0.853 109.712 108.800 0.098 0.000 2.630 49 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 49 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 49 G C -0.910 174.000 174.900 0.016 0.000 1.285 49 G CA -0.753 44.383 45.100 0.061 0.000 0.958 49 G HN 0.807 nan 8.290 nan 0.000 0.479 50 K N 0.451 120.809 120.400 -0.070 0.000 2.376 50 K HA 0.517 4.837 4.320 0.000 0.000 0.257 50 K C -0.697 175.817 176.600 -0.143 0.000 0.939 50 K CA -0.760 55.398 56.287 -0.215 0.000 0.809 50 K CB 1.506 33.849 32.500 -0.262 0.000 1.121 50 K HN 0.286 nan 8.250 nan 0.000 0.425 51 L N 6.142 127.271 121.223 -0.157 0.000 2.367 51 L HA 0.167 4.507 4.340 0.000 0.000 0.275 51 L C 0.226 177.033 176.870 -0.106 0.000 1.129 51 L CA 0.429 55.207 54.840 -0.103 0.000 0.839 51 L CB 1.093 43.099 42.059 -0.089 0.000 1.133 51 L HN 0.773 nan 8.230 nan 0.000 0.453 52 V N 3.591 123.461 119.914 -0.073 0.000 2.695 52 V HA 0.247 4.367 4.120 0.000 0.000 0.230 52 V C 0.843 176.908 176.094 -0.048 0.000 1.110 52 V CA 0.344 62.608 62.300 -0.059 0.000 1.159 52 V CB 0.306 32.104 31.823 -0.042 0.000 0.875 52 V HN 0.807 nan 8.190 nan 0.000 0.502 53 S N -1.981 113.696 115.700 -0.038 0.000 2.634 53 S HA 0.748 5.218 4.470 0.000 0.000 0.296 53 S C -0.114 174.465 174.600 -0.034 0.000 1.104 53 S CA 0.235 58.415 58.200 -0.033 0.000 0.920 53 S CB 1.482 64.668 63.200 -0.024 0.000 1.111 53 S HN 1.148 nan 8.310 nan 0.000 0.493 54 G N 2.605 111.383 108.800 -0.037 0.000 2.306 54 G HA2 0.016 3.976 3.960 0.000 0.000 0.262 54 G HA3 0.016 3.976 3.960 0.000 0.000 0.262 54 G C -2.720 172.145 174.900 -0.059 0.000 1.263 54 G CA -0.040 45.032 45.100 -0.048 0.000 1.088 54 G HN 0.589 nan 8.290 nan 0.000 0.489 55 P HA 0.601 nan 4.420 nan 0.000 0.204 55 P C 0.198 177.457 177.300 -0.069 0.000 1.144 55 P CA 1.956 65.006 63.100 -0.083 0.000 0.901 55 P CB 0.441 32.065 31.700 -0.127 0.000 0.746 56 A N -1.006 121.774 122.820 -0.066 0.000 0.850 56 A HA 0.304 4.624 4.320 0.000 0.000 0.191 56 A C -3.012 174.545 177.584 -0.046 0.000 0.826 56 A CA -0.995 51.009 52.037 -0.056 0.000 0.488 56 A CB -1.408 17.559 19.000 -0.055 0.000 0.475 56 A HN -0.054 nan 8.150 nan 0.000 0.325 57 P HA 0.228 nan 4.420 nan 0.000 0.269 57 P C -0.332 176.977 177.300 0.015 0.000 1.211 57 P CA 0.339 63.444 63.100 0.008 0.000 0.781 57 P CB 0.485 32.197 31.700 0.020 0.000 0.877 58 D N 1.456 121.901 120.400 0.076 0.000 2.435 58 D HA -0.015 4.625 4.640 0.000 0.000 0.230 58 D C 0.185 176.566 176.300 0.134 0.000 1.215 58 D CA 0.107 54.162 54.000 0.090 0.000 0.947 58 D CB -0.329 40.541 40.800 0.115 0.000 1.048 58 D HN 0.204 nan 8.370 nan 0.000 0.512 59 E N 2.133 122.349 120.200 0.027 0.000 2.368 59 E HA -0.023 4.327 4.350 0.000 0.000 0.188 59 E C -0.210 176.383 176.600 -0.012 0.000 1.061 59 E CA -0.116 56.265 56.400 -0.032 0.000 0.933 59 E CB 0.150 29.736 29.700 -0.191 0.000 1.091 59 E HN 0.490 nan 8.360 nan 0.000 0.458 60 D N 1.371 121.803 120.400 0.053 0.000 2.545 60 D HA -0.036 4.604 4.640 0.000 0.000 0.227 60 D C 0.484 176.855 176.300 0.119 0.000 1.150 60 D CA 0.520 54.558 54.000 0.064 0.000 1.046 60 D CB 0.122 40.954 40.800 0.054 0.000 1.098 60 D HN 0.092 nan 8.370 nan 0.000 0.502 61 Q N 1.132 121.000 119.800 0.114 0.000 2.370 61 Q HA 0.025 4.365 4.340 0.000 0.000 0.180 61 Q C -0.864 175.212 176.000 0.126 0.000 0.545 61 Q CA -0.180 55.708 55.803 0.142 0.000 0.850 61 Q CB -0.467 28.393 28.738 0.203 0.000 0.872 61 Q HN 0.122 nan 8.270 nan 0.000 0.274 62 S N 0.969 116.734 115.700 0.108 0.000 2.466 62 S HA 0.569 5.039 4.470 0.000 0.000 0.313 62 S C -0.827 174.007 174.600 0.389 0.000 1.078 62 S CA -0.449 57.830 58.200 0.132 0.000 1.115 62 S CB -0.071 63.147 63.200 0.029 0.000 1.006 62 S HN 0.335 nan 8.310 nan 0.000 0.487 63 F N 3.800 123.742 119.950 -0.013 0.000 2.123 63 F HA 0.474 5.001 4.527 0.000 0.000 0.207 63 F C 1.169 176.961 175.800 -0.014 0.000 1.198 63 F CA -0.739 57.254 58.000 -0.012 0.000 1.265 63 F CB -0.786 38.213 39.000 -0.001 0.000 1.722 63 F HN 0.398 nan 8.300 nan 0.000 0.351 64 L N 1.092 122.191 121.223 -0.207 0.000 4.412 64 L HA -0.287 4.053 4.340 0.000 0.000 0.476 64 L C -0.721 175.779 176.870 -0.617 0.000 1.022 64 L CA 1.106 55.765 54.840 -0.302 0.000 0.972 64 L CB -1.375 40.617 42.059 -0.111 0.000 1.768 64 L HN 0.241 nan 8.230 nan 0.000 1.136 65 D N 0.144 119.690 120.400 -1.423 0.000 2.193 65 D HA 0.171 4.811 4.640 0.000 0.000 0.244 65 D C -0.079 175.474 176.300 -1.245 0.000 1.064 65 D CA -0.565 52.789 54.000 -1.077 0.000 0.845 65 D CB 0.964 41.382 40.800 -0.636 0.000 1.148 65 D HN -0.027 nan 8.370 nan 0.000 0.464 66 D N 2.130 122.241 120.400 -0.481 0.000 3.988 66 D HA -0.178 4.462 4.640 0.000 0.000 0.201 66 D C -0.124 176.204 176.300 0.046 0.000 1.147 66 D CA 0.755 54.637 54.000 -0.197 0.000 0.749 66 D CB 0.210 40.932 40.800 -0.129 0.000 1.190 66 D HN 0.220 nan 8.370 nan 0.000 0.621 67 D N 2.836 123.341 120.400 0.176 0.000 2.402 67 D HA 0.018 4.658 4.640 0.000 0.000 0.268 67 D C -0.311 176.110 176.300 0.203 0.000 1.294 67 D CA 0.369 54.586 54.000 0.361 0.000 0.945 67 D CB 0.329 41.248 40.800 0.199 0.000 1.112 67 D HN 0.221 nan 8.370 nan 0.000 0.517 68 Q N 3.486 123.414 119.800 0.213 0.000 3.734 68 Q HA 0.097 4.437 4.340 0.000 0.000 0.119 68 Q C 0.379 176.463 176.000 0.140 0.000 0.637 68 Q CA -0.203 55.674 55.803 0.123 0.000 0.956 68 Q CB -1.133 27.658 28.738 0.088 0.000 1.506 68 Q HN 0.487 nan 8.270 nan 0.000 0.394 69 I N 0.701 121.291 120.570 0.033 0.000 2.118 69 I HA -0.328 3.842 4.170 0.000 0.000 0.241 69 I C 2.268 178.383 176.117 -0.003 0.000 1.070 69 I CA 2.274 63.505 61.300 -0.114 0.000 1.327 69 I CB -0.016 37.851 38.000 -0.222 0.000 1.034 69 I HN 0.643 nan 8.210 nan 0.000 0.405 70 Q N 0.549 120.355 119.800 0.010 0.000 2.376 70 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 70 Q C 1.677 177.704 176.000 0.045 0.000 0.986 70 Q CA 1.581 57.396 55.803 0.019 0.000 0.886 70 Q CB -0.130 28.620 28.738 0.020 0.000 0.927 70 Q HN 0.565 nan 8.270 nan 0.000 0.457 71 A N -0.525 122.360 122.820 0.109 0.000 2.345 71 A HA 0.428 4.748 4.320 0.000 0.000 0.225 71 A C 1.271 178.849 177.584 -0.011 0.000 1.243 71 A CA 0.473 52.572 52.037 0.103 0.000 0.875 71 A CB -0.063 19.079 19.000 0.236 0.000 0.929 71 A HN 0.655 nan 8.150 nan 0.000 0.502 72 G N -1.769 107.025 108.800 -0.010 0.000 2.130 72 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 72 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 72 G C -0.286 174.525 174.900 -0.148 0.000 0.999 72 G CA -0.012 45.024 45.100 -0.106 0.000 0.686 72 G HN 0.345 nan 8.290 nan 0.000 0.515 73 Y N -0.680 119.599 120.300 -0.034 0.000 2.310 73 Y HA 0.748 5.298 4.550 0.000 0.000 0.326 73 Y C 0.564 176.426 175.900 -0.063 0.000 1.151 73 Y CA -1.456 56.629 58.100 -0.025 0.000 1.195 73 Y CB 1.035 39.497 38.460 0.004 0.000 1.210 73 Y HN 0.066 nan 8.280 nan 0.000 0.483 74 I N 3.307 123.947 120.570 0.117 0.000 2.569 74 I HA 0.350 4.520 4.170 0.000 0.000 0.296 74 I C -1.237 174.921 176.117 0.069 0.000 1.028 74 I CA -1.001 60.315 61.300 0.027 0.000 1.082 74 I CB 1.746 39.737 38.000 -0.014 0.000 1.264 74 I HN 0.338 nan 8.210 nan 0.000 0.429 75 L N 4.989 126.232 121.223 0.034 0.000 2.319 75 L HA 0.427 4.767 4.340 0.000 0.000 0.281 75 L C 1.234 178.083 176.870 -0.035 0.000 1.005 75 L CA 0.194 55.059 54.840 0.043 0.000 0.828 75 L CB 1.436 43.560 42.059 0.109 0.000 1.227 75 L HN 0.647 nan 8.230 nan 0.000 0.415 76 T N 0.967 115.499 114.554 -0.038 0.000 2.915 76 T HA -0.143 4.207 4.350 0.000 0.000 0.269 76 T C 1.833 176.448 174.700 -0.140 0.000 1.071 76 T CA 1.854 63.913 62.100 -0.067 0.000 1.132 76 T CB -0.055 68.794 68.868 -0.031 0.000 0.878 76 T HN 0.917 nan 8.240 nan 0.000 0.479 77 C N 1.366 120.552 119.300 -0.191 0.000 2.425 77 C HA 0.095 4.555 4.460 0.000 0.000 0.277 77 C C 2.215 176.793 174.990 -0.686 0.000 1.280 77 C CA 0.567 59.401 59.018 -0.305 0.000 1.744 77 C CB -1.661 25.927 27.740 -0.254 0.000 1.989 77 C HN 0.434 nan 8.230 nan 0.000 0.491 78 V N -1.555 117.915 119.914 -0.740 0.000 3.085 78 V HA 0.693 4.813 4.120 0.000 0.000 0.345 78 V C 0.588 176.295 176.094 -0.646 0.000 1.397 78 V CA 0.175 61.716 62.300 -1.265 0.000 1.165 78 V CB -1.052 30.425 31.823 -0.577 0.000 1.153 78 V HN 0.597 nan 8.190 nan 0.000 0.495 79 A N 0.529 123.154 122.820 -0.324 0.000 2.269 79 A HA 0.745 5.065 4.320 0.000 0.000 0.302 79 A C -0.864 176.763 177.584 0.072 0.000 1.266 79 A CA -0.317 51.686 52.037 -0.057 0.000 0.894 79 A CB -0.085 18.890 19.000 -0.042 0.000 1.147 79 A HN 0.537 nan 8.150 nan 0.000 0.537 80 Y N 4.070 124.486 120.300 0.193 0.000 2.320 80 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 80 Y C -1.701 174.266 175.900 0.111 0.000 1.055 80 Y CA -2.124 56.081 58.100 0.175 0.000 1.143 80 Y CB 1.134 39.679 38.460 0.142 0.000 1.193 80 Y HN 0.534 nan 8.280 nan 0.000 0.477 81 P HA 0.021 nan 4.420 nan 0.000 0.270 81 P C -0.044 177.367 177.300 0.186 0.000 1.227 81 P CA 0.174 63.404 63.100 0.217 0.000 0.788 81 P CB 1.115 32.978 31.700 0.271 0.000 0.926 82 T N -1.824 112.723 114.554 -0.013 0.000 2.992 82 T HA 0.408 4.758 4.350 0.000 0.000 0.255 82 T C 0.384 174.622 174.700 -0.770 0.000 0.938 82 T CA 0.496 62.464 62.100 -0.220 0.000 0.895 82 T CB 0.417 69.219 68.868 -0.110 0.000 1.221 82 T HN 0.759 nan 8.240 nan 0.000 0.512 83 G N 0.582 108.849 108.800 -0.887 0.000 2.441 83 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 83 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 83 G C -2.340 172.378 174.900 -0.303 0.000 1.393 83 G CA -0.848 43.650 45.100 -1.002 0.000 0.796 83 G HN -0.041 nan 8.290 nan 0.000 0.494 84 D N -0.389 119.979 120.400 -0.053 0.000 2.399 84 D HA 0.505 5.145 4.640 0.000 0.000 0.241 84 D C 0.645 176.954 176.300 0.014 0.000 1.133 84 D CA 0.603 54.651 54.000 0.079 0.000 0.890 84 D CB 1.039 41.898 40.800 0.100 0.000 1.201 84 D HN 0.887 nan 8.370 nan 0.000 0.432 85 C N -1.101 118.214 119.300 0.025 0.000 3.312 85 C HA 0.731 5.191 4.460 0.000 0.000 0.332 85 C C -0.550 174.443 174.990 0.006 0.000 1.340 85 C CA -1.186 57.832 59.018 -0.000 0.000 1.265 85 C CB 0.806 28.537 27.740 -0.014 0.000 1.563 85 C HN 0.486 nan 8.230 nan 0.000 0.471 86 V N -0.060 119.851 119.914 -0.006 0.000 2.555 86 V HA 0.931 5.051 4.120 0.000 0.000 0.302 86 V C -0.793 175.292 176.094 -0.014 0.000 1.038 86 V CA -0.404 61.893 62.300 -0.004 0.000 0.887 86 V CB 1.223 33.042 31.823 -0.006 0.000 0.991 86 V HN 0.913 nan 8.190 nan 0.000 0.434 87 I N 3.150 123.715 120.570 -0.008 0.000 2.686 87 I HA 0.521 4.691 4.170 0.000 0.000 0.295 87 I C -0.460 175.657 176.117 0.000 0.000 1.114 87 I CA -0.662 60.630 61.300 -0.013 0.000 1.038 87 I CB 2.341 40.337 38.000 -0.006 0.000 1.238 87 I HN 0.529 nan 8.210 nan 0.000 0.420 88 E N 3.232 123.428 120.200 -0.007 0.000 2.152 88 E HA 0.131 4.481 4.350 0.000 0.000 0.285 88 E C 0.868 177.498 176.600 0.051 0.000 1.043 88 E CA 0.018 56.425 56.400 0.012 0.000 0.839 88 E CB 1.581 31.273 29.700 -0.014 0.000 1.069 88 E HN 0.822 nan 8.360 nan 0.000 0.399 89 T N 0.752 115.371 114.554 0.109 0.000 2.851 89 T HA -0.105 4.245 4.350 0.000 0.000 0.262 89 T C 0.519 175.347 174.700 0.214 0.000 1.043 89 T CA 0.793 62.990 62.100 0.161 0.000 1.140 89 T CB -0.054 68.935 68.868 0.202 0.000 0.872 89 T HN 0.353 nan 8.240 nan 0.000 0.446 90 H N 1.744 120.830 119.070 0.027 0.000 2.623 90 H HA 0.614 5.170 4.556 0.000 0.000 0.299 90 H C -0.270 175.082 175.328 0.040 0.000 1.052 90 H CA -1.358 54.711 56.048 0.035 0.000 1.231 90 H CB 0.709 30.490 29.762 0.033 0.000 1.389 90 H HN 0.441 nan 8.280 nan 0.000 0.469 91 K N 2.200 122.695 120.400 0.157 0.000 3.365 91 K HA 0.092 4.412 4.320 0.000 0.000 0.187 91 K C -0.117 176.533 176.600 0.082 0.000 1.062 91 K CA -0.182 56.180 56.287 0.125 0.000 0.882 91 K CB 1.431 34.021 32.500 0.150 0.000 0.750 91 K HN 0.452 nan 8.250 nan 0.000 0.479 92 E N 3.062 123.300 120.200 0.064 0.000 2.360 92 E HA 0.019 4.369 4.350 0.000 0.000 0.253 92 E C -0.715 175.906 176.600 0.034 0.000 1.189 92 E CA 0.138 56.546 56.400 0.014 0.000 1.252 92 E CB 0.198 29.919 29.700 0.034 0.000 1.408 92 E HN 0.327 nan 8.360 nan 0.000 0.464 93 E N 0.718 120.907 120.200 -0.018 0.000 2.847 93 E HA 0.158 4.508 4.350 0.000 0.000 0.233 93 E C -0.338 176.244 176.600 -0.030 0.000 1.052 93 E CA 0.257 56.720 56.400 0.106 0.000 1.179 93 E CB -0.139 29.656 29.700 0.158 0.000 1.080 93 E HN 0.233 nan 8.360 nan 0.000 0.401 94 A N 0.140 122.660 122.820 -0.499 0.000 1.602 94 A HA 0.247 4.567 4.320 0.000 0.000 0.198 94 A C 1.409 178.381 177.584 -1.020 0.000 1.957 94 A CA 0.147 51.891 52.037 -0.487 0.000 1.550 94 A CB -0.336 18.660 19.000 -0.006 0.000 1.537 94 A HN 0.086 nan 8.150 nan 0.000 0.312 95 L N -1.376 119.304 121.223 -0.906 0.000 2.221 95 L HA 0.310 4.650 4.340 0.000 0.000 0.202 95 L C 0.858 177.347 176.870 -0.635 0.000 1.074 95 L CA 0.505 54.923 54.840 -0.705 0.000 0.795 95 L CB -0.614 41.203 42.059 -0.403 0.000 0.960 95 L HN 0.499 nan 8.230 nan 0.000 0.458 96 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 96 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 96 Y CA 0.000 58.082 58.100 -0.029 0.000 1.940 96 Y CB 0.000 38.442 38.460 -0.031 0.000 1.050 96 Y HN 0.000 nan 8.280 nan 0.000 0.758