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 2oxh_1_Y DATA FIRST_RESID 0 DATA SEQUENCE SSTVDELTAA FTGGAATGEG GLTLTAPEIA ENGNTVPIEV KAPGAVAIML DATA SEQUENCE LAAGNPEPAV ATFNFGPAAA DQRAATRIRL AQTQDVIALA KMADGSVVKA DATA SEQUENCE QTTVKVTIGG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.204 58.200 0.006 0.000 1.107 0 S CB 0.000 63.205 63.200 0.008 0.000 0.593 1 S N 0.164 115.867 115.700 0.005 0.000 2.589 1 S HA 0.352 5.196 4.470 0.624 0.000 0.265 1 S C 1.137 175.739 174.600 0.002 0.000 1.342 1 S CA 0.461 58.663 58.200 0.003 0.000 1.005 1 S CB 0.056 63.257 63.200 0.002 0.000 0.909 1 S HN 0.824 nan 8.310 nan 0.000 0.555 2 T N 1.394 115.947 114.554 -0.002 0.000 2.746 2 T HA -0.101 4.624 4.350 0.624 0.000 0.267 2 T C 1.862 176.558 174.700 -0.006 0.000 1.039 2 T CA 1.386 63.483 62.100 -0.005 0.000 1.142 2 T CB -0.507 68.356 68.868 -0.009 0.000 0.866 2 T HN 0.464 nan 8.240 nan 0.000 0.444 3 V N 2.123 122.033 119.914 -0.007 0.000 2.332 3 V HA -0.188 4.306 4.120 0.624 0.000 0.248 3 V C 2.260 178.355 176.094 0.002 0.000 1.055 3 V CA 1.826 64.121 62.300 -0.009 0.000 1.038 3 V CB -0.544 31.275 31.823 -0.007 0.000 0.651 3 V HN 0.438 nan 8.190 nan 0.000 0.450 4 D N -0.507 119.898 120.400 0.009 0.000 2.224 4 D HA -0.106 4.909 4.640 0.624 0.000 0.205 4 D C 2.207 178.520 176.300 0.022 0.000 0.965 4 D CA 0.897 54.908 54.000 0.018 0.000 0.852 4 D CB -0.066 40.743 40.800 0.015 0.000 0.947 4 D HN 0.581 nan 8.370 nan 0.000 0.494 5 E N 0.019 120.228 120.200 0.016 0.000 2.170 5 E HA 0.016 4.740 4.350 0.624 0.000 0.191 5 E C 2.232 178.848 176.600 0.027 0.000 0.981 5 E CA 0.187 56.599 56.400 0.019 0.000 0.830 5 E CB 0.126 29.833 29.700 0.012 0.000 0.775 5 E HN 0.250 nan 8.360 nan 0.000 0.470 6 L N 0.792 122.025 121.223 0.017 0.000 2.109 6 L HA -0.124 4.591 4.340 0.624 0.000 0.207 6 L C 2.514 179.417 176.870 0.054 0.000 1.086 6 L CA 1.104 55.953 54.840 0.016 0.000 0.760 6 L CB -0.521 41.521 42.059 -0.028 0.000 0.910 6 L HN 0.134 nan 8.230 nan 0.000 0.437 7 T N 0.091 114.676 114.554 0.052 0.000 2.674 7 T HA -0.187 4.537 4.350 0.624 0.000 0.265 7 T C 2.041 176.824 174.700 0.139 0.000 1.039 7 T CA 1.429 63.591 62.100 0.103 0.000 1.150 7 T CB -0.289 68.620 68.868 0.069 0.000 0.864 7 T HN 0.432 nan 8.240 nan 0.000 0.427 8 A N 1.498 124.370 122.820 0.087 0.000 1.933 8 A HA 0.122 4.817 4.320 0.624 0.000 0.218 8 A C 2.644 180.275 177.584 0.078 0.000 1.175 8 A CA 1.878 53.957 52.037 0.071 0.000 0.628 8 A CB -1.113 17.913 19.000 0.044 0.000 0.814 8 A HN 0.517 nan 8.150 nan 0.000 0.444 9 A N -1.696 121.178 122.820 0.090 0.000 1.972 9 A HA -0.047 4.647 4.320 0.624 0.000 0.219 9 A C 1.979 179.651 177.584 0.147 0.000 1.169 9 A CA 1.614 53.709 52.037 0.095 0.000 0.635 9 A CB -0.591 18.460 19.000 0.086 0.000 0.810 9 A HN 0.624 nan 8.150 nan 0.000 0.446 10 F N 1.149 121.102 119.950 0.006 0.000 2.416 10 F HA -0.028 4.879 4.527 0.632 0.000 0.296 10 F C 2.480 178.288 175.800 0.013 0.000 1.099 10 F CA 1.924 59.930 58.000 0.010 0.000 1.427 10 F CB -0.082 38.926 39.000 0.012 0.000 1.079 10 F HN 0.302 nan 8.300 nan 0.000 0.536 11 T N -3.345 111.242 114.554 0.055 0.000 3.065 11 T HA 0.287 5.011 4.350 0.624 0.000 0.252 11 T C 1.618 176.296 174.700 -0.038 0.000 1.099 11 T CA 0.503 62.585 62.100 -0.030 0.000 1.063 11 T CB -0.236 68.652 68.868 0.034 0.000 0.948 11 T HN 0.497 nan 8.240 nan 0.000 0.506 12 G N 0.826 109.619 108.800 -0.011 0.000 2.198 12 G HA2 0.181 4.516 3.960 0.624 0.000 0.257 12 G HA3 0.181 4.516 3.960 0.624 0.000 0.257 12 G C 1.001 175.902 174.900 0.002 0.000 1.042 12 G CA 0.309 45.403 45.100 -0.009 0.000 0.791 12 G HN 1.776 nan 8.290 nan 0.000 0.502 13 G N -2.435 106.373 108.800 0.014 0.000 2.157 13 G HA2 0.277 4.612 3.960 0.624 0.000 0.239 13 G HA3 0.277 4.612 3.960 0.624 0.000 0.239 13 G C 0.618 175.525 174.900 0.013 0.000 0.982 13 G CA 1.070 46.179 45.100 0.014 0.000 0.650 13 G HN 2.301 nan 8.290 nan 0.000 0.527 14 A N -0.089 122.738 122.820 0.012 0.000 2.306 14 A HA 0.993 5.688 4.320 0.624 0.000 0.330 14 A C 0.764 178.361 177.584 0.021 0.000 1.146 14 A CA 0.656 52.700 52.037 0.010 0.000 0.827 14 A CB 1.071 20.071 19.000 -0.000 0.000 1.178 14 A HN 2.049 nan 8.150 nan 0.000 0.490 15 A N 1.181 124.013 122.820 0.019 0.000 2.483 15 A HA 0.506 5.200 4.320 0.624 0.000 0.238 15 A C 1.004 178.606 177.584 0.030 0.000 1.070 15 A CA 0.528 52.580 52.037 0.025 0.000 0.770 15 A CB -0.546 18.466 19.000 0.019 0.000 1.008 15 A HN 1.534 nan 8.150 nan 0.000 0.497 16 T N 0.237 114.816 114.554 0.041 0.000 2.813 16 T HA 0.550 5.274 4.350 0.624 0.000 0.297 16 T C 0.670 175.392 174.700 0.035 0.000 1.036 16 T CA -0.102 62.027 62.100 0.049 0.000 1.044 16 T CB 1.240 70.146 68.868 0.064 0.000 0.993 16 T HN 1.135 nan 8.240 nan 0.000 0.535 17 G N -0.093 108.728 108.800 0.035 0.000 2.990 17 G HA2 0.669 5.003 3.960 0.624 0.000 0.208 17 G HA3 0.669 5.003 3.960 0.624 0.000 0.208 17 G C -1.082 173.836 174.900 0.030 0.000 1.334 17 G CA -0.940 44.176 45.100 0.027 0.000 1.024 17 G HN 0.799 nan 8.290 nan 0.000 0.574 18 E N -1.655 118.559 120.200 0.024 0.000 2.393 18 E HA 0.540 5.265 4.350 0.624 0.000 0.273 18 E C -0.449 176.162 176.600 0.019 0.000 0.918 18 E CA -0.343 56.071 56.400 0.023 0.000 0.773 18 E CB 2.513 32.223 29.700 0.018 0.000 1.275 18 E HN 1.325 nan 8.360 nan 0.000 0.451 19 G N -0.706 108.105 108.800 0.018 0.000 2.719 19 G HA2 0.205 4.540 3.960 0.624 0.000 0.686 19 G HA3 0.205 4.540 3.960 0.624 0.000 0.686 19 G C 0.546 175.454 174.900 0.013 0.000 1.201 19 G CA -0.108 45.000 45.100 0.013 0.000 0.768 19 G HN 1.207 nan 8.290 nan 0.000 0.629 20 G N -1.399 107.405 108.800 0.007 0.000 2.175 20 G HA2 0.188 4.522 3.960 0.624 0.000 0.244 20 G HA3 0.188 4.522 3.960 0.624 0.000 0.244 20 G C 0.213 175.117 174.900 0.005 0.000 0.982 20 G CA 1.047 46.148 45.100 0.003 0.000 0.641 20 G HN 2.287 nan 8.290 nan 0.000 0.527 21 L N 1.188 122.418 121.223 0.013 0.000 2.438 21 L HA 0.836 5.550 4.340 0.624 0.000 0.270 21 L C -0.448 176.430 176.870 0.013 0.000 0.972 21 L CA -0.380 54.471 54.840 0.019 0.000 0.831 21 L CB 2.212 44.296 42.059 0.043 0.000 1.273 21 L HN 0.065 nan 8.230 nan 0.000 0.405 22 T N 5.887 120.444 114.554 0.005 0.000 2.786 22 T HA 0.556 5.280 4.350 0.624 0.000 0.283 22 T C -0.999 173.703 174.700 0.004 0.000 0.992 22 T CA -0.205 61.896 62.100 0.001 0.000 0.954 22 T CB 1.157 70.020 68.868 -0.009 0.000 0.934 22 T HN 0.520 nan 8.240 nan 0.000 0.440 23 L N 4.258 125.487 121.223 0.009 0.000 2.280 23 L HA 0.557 5.271 4.340 0.624 0.000 0.287 23 L C -0.290 176.583 176.870 0.006 0.000 1.023 23 L CA 0.033 54.880 54.840 0.011 0.000 0.819 23 L CB 0.905 42.975 42.059 0.019 0.000 1.212 23 L HN 0.578 nan 8.230 nan 0.000 0.420 24 T N 5.068 119.623 114.554 0.001 0.000 2.758 24 T HA 0.872 5.597 4.350 0.624 0.000 0.285 24 T C -0.236 174.467 174.700 0.004 0.000 0.981 24 T CA -0.267 61.833 62.100 0.000 0.000 0.965 24 T CB 1.179 70.043 68.868 -0.006 0.000 0.927 24 T HN 0.829 nan 8.240 nan 0.000 0.448 25 A N 4.442 127.265 122.820 0.006 0.000 2.556 25 A HA 0.935 5.630 4.320 0.624 0.000 0.294 25 A C -2.748 174.839 177.584 0.006 0.000 1.091 25 A CA -1.733 50.309 52.037 0.008 0.000 0.704 25 A CB 0.900 19.907 19.000 0.011 0.000 1.300 25 A HN 0.588 nan 8.150 nan 0.000 0.406 26 P HA 0.187 nan 4.420 nan 0.000 0.279 26 P C 0.422 177.725 177.300 0.005 0.000 1.239 26 P CA -0.152 62.951 63.100 0.005 0.000 0.789 26 P CB 1.289 32.992 31.700 0.005 0.000 0.933 27 E N 1.970 122.172 120.200 0.004 0.000 2.058 27 E HA -0.127 4.598 4.350 0.624 0.000 0.194 27 E C 0.033 176.635 176.600 0.003 0.000 0.997 27 E CA 1.095 57.497 56.400 0.003 0.000 0.801 27 E CB 0.044 29.746 29.700 0.003 0.000 0.746 27 E HN 0.498 nan 8.360 nan 0.000 0.450 28 I N 0.723 121.295 120.570 0.003 0.000 2.418 28 I HA 0.331 4.876 4.170 0.624 0.000 0.287 28 I C -0.546 175.573 176.117 0.003 0.000 1.008 28 I CA -0.795 60.507 61.300 0.003 0.000 1.104 28 I CB 1.900 39.901 38.000 0.002 0.000 1.264 28 I HN -0.046 nan 8.210 nan 0.000 0.438 29 A N 5.829 128.652 122.820 0.004 0.000 2.276 29 A HA 0.330 5.024 4.320 0.624 0.000 0.300 29 A C 1.229 178.815 177.584 0.004 0.000 1.235 29 A CA -0.553 51.487 52.037 0.004 0.000 0.867 29 A CB 0.337 19.340 19.000 0.005 0.000 1.137 29 A HN 0.913 nan 8.150 nan 0.000 0.527 30 E N 2.559 122.761 120.200 0.003 0.000 2.072 30 E HA -0.145 4.580 4.350 0.624 0.000 0.191 30 E C 0.107 176.708 176.600 0.003 0.000 0.985 30 E CA 0.824 57.226 56.400 0.003 0.000 0.801 30 E CB 0.001 29.703 29.700 0.003 0.000 0.750 30 E HN 0.537 nan 8.360 nan 0.000 0.452 31 N N 0.269 118.971 118.700 0.003 0.000 2.483 31 N HA 0.146 5.260 4.740 0.624 0.000 0.267 31 N C 0.422 175.934 175.510 0.004 0.000 0.998 31 N CA 0.157 53.209 53.050 0.003 0.000 0.918 31 N CB 1.696 40.185 38.487 0.003 0.000 1.215 31 N HN 0.181 nan 8.380 nan 0.000 0.500 32 G N 2.621 111.423 108.800 0.003 0.000 2.479 32 G HA2 -0.250 4.084 3.960 0.624 0.000 0.220 32 G HA3 -0.250 4.084 3.960 0.624 0.000 0.220 32 G C 1.185 176.087 174.900 0.003 0.000 1.115 32 G CA 0.462 45.563 45.100 0.003 0.000 0.757 32 G HN 0.585 nan 8.290 nan 0.000 0.560 33 N N -0.414 118.288 118.700 0.003 0.000 2.396 33 N HA -0.043 5.072 4.740 0.624 0.000 0.180 33 N C 0.367 175.880 175.510 0.004 0.000 1.028 33 N CA 1.021 54.072 53.050 0.002 0.000 0.893 33 N CB 0.255 38.743 38.487 0.002 0.000 0.967 33 N HN 0.257 nan 8.380 nan 0.000 0.440 34 T N 0.814 115.372 114.554 0.006 0.000 3.262 34 T HA 0.298 5.023 4.350 0.624 0.000 0.336 34 T C -1.573 173.133 174.700 0.010 0.000 0.911 34 T CA -0.395 61.711 62.100 0.009 0.000 1.154 34 T CB -0.043 68.830 68.868 0.008 0.000 1.007 34 T HN -0.306 nan 8.240 nan 0.000 0.488 35 V N 7.901 127.822 119.914 0.013 0.000 2.378 35 V HA 0.565 5.060 4.120 0.624 0.000 0.288 35 V C -2.159 173.946 176.094 0.018 0.000 1.016 35 V CA -2.045 60.263 62.300 0.013 0.000 0.840 35 V CB 1.790 33.620 31.823 0.012 0.000 0.994 35 V HN 0.621 nan 8.190 nan 0.000 0.431 36 P HA 0.318 nan 4.420 nan 0.000 0.271 36 P C -1.037 176.274 177.300 0.018 0.000 1.220 36 P CA 0.061 63.172 63.100 0.017 0.000 0.768 36 P CB 1.095 32.802 31.700 0.011 0.000 0.848 37 I N 2.279 122.864 120.570 0.024 0.000 2.582 37 I HA 0.406 4.950 4.170 0.624 0.000 0.292 37 I C 0.237 176.356 176.117 0.003 0.000 1.066 37 I CA -0.699 60.615 61.300 0.023 0.000 1.053 37 I CB 2.295 40.324 38.000 0.048 0.000 1.241 37 I HN 0.407 nan 8.210 nan 0.000 0.421 38 E N 5.290 125.482 120.200 -0.012 0.000 2.248 38 E HA 0.666 5.391 4.350 0.624 0.000 0.267 38 E C -1.548 175.027 176.600 -0.042 0.000 0.877 38 E CA -0.617 55.757 56.400 -0.044 0.000 0.759 38 E CB 2.857 32.535 29.700 -0.037 0.000 1.182 38 E HN 0.463 nan 8.360 nan 0.000 0.418 39 V N 0.920 120.785 119.914 -0.081 0.000 2.769 39 V HA 0.733 5.228 4.120 0.624 0.000 0.312 39 V C -0.796 175.268 176.094 -0.051 0.000 1.061 39 V CA -0.818 61.454 62.300 -0.046 0.000 0.931 39 V CB 1.770 33.581 31.823 -0.020 0.000 1.010 39 V HN 0.685 nan 8.190 nan 0.000 0.433 40 K N 2.146 122.529 120.400 -0.028 0.000 2.581 40 K HA 0.793 5.487 4.320 0.624 0.000 0.249 40 K C -1.151 175.423 176.600 -0.044 0.000 0.966 40 K CA -0.115 56.139 56.287 -0.056 0.000 0.811 40 K CB 1.962 34.432 32.500 -0.049 0.000 1.223 40 K HN 1.328 nan 8.250 nan 0.000 0.438 41 A N 5.178 127.949 122.820 -0.082 0.000 2.839 41 A HA 0.358 5.052 4.320 0.624 0.000 0.303 41 A C -2.788 174.737 177.584 -0.098 0.000 1.181 41 A CA -1.187 50.819 52.037 -0.053 0.000 0.808 41 A CB 0.579 19.589 19.000 0.017 0.000 1.391 41 A HN 0.387 nan 8.150 nan 0.000 0.433 42 P HA 0.216 nan 4.420 nan 0.000 0.257 42 P C 1.295 178.551 177.300 -0.073 0.000 1.162 42 P CA 2.584 65.626 63.100 -0.098 0.000 0.762 42 P CB 0.544 32.205 31.700 -0.066 0.000 0.753 43 G N 2.349 111.096 108.800 -0.088 0.000 2.217 43 G HA2 -0.199 4.135 3.960 0.624 0.000 0.246 43 G HA3 -0.199 4.135 3.960 0.624 0.000 0.246 43 G C 0.457 175.345 174.900 -0.019 0.000 0.990 43 G CA -0.041 45.031 45.100 -0.047 0.000 0.627 43 G HN 0.845 nan 8.290 nan 0.000 0.522 44 A N 0.342 123.152 122.820 -0.017 0.000 2.462 44 A HA 0.640 5.334 4.320 0.624 0.000 0.243 44 A C 1.834 179.511 177.584 0.155 0.000 1.076 44 A CA 0.836 52.918 52.037 0.075 0.000 0.773 44 A CB 0.704 19.781 19.000 0.129 0.000 1.010 44 A HN 1.594 nan 8.150 nan 0.000 0.493 45 V N -0.539 119.473 119.914 0.163 0.000 2.649 45 V HA 0.469 4.964 4.120 0.624 0.000 0.248 45 V C 0.871 177.142 176.094 0.295 0.000 1.054 45 V CA 1.168 63.584 62.300 0.194 0.000 1.073 45 V CB -1.357 30.523 31.823 0.096 0.000 0.699 45 V HN 1.646 nan 8.190 nan 0.000 0.463 46 A N -0.239 122.772 122.820 0.318 0.000 2.547 46 A HA 0.827 5.521 4.320 0.624 0.000 0.297 46 A C -1.144 176.721 177.584 0.468 0.000 1.056 46 A CA -0.585 51.667 52.037 0.359 0.000 0.688 46 A CB 1.544 20.751 19.000 0.345 0.000 1.282 46 A HN 0.291 nan 8.150 nan 0.000 0.400 47 I N 2.040 122.863 120.570 0.422 0.000 2.436 47 I HA 0.479 5.023 4.170 0.624 0.000 0.289 47 I C -0.188 176.053 176.117 0.207 0.000 1.010 47 I CA -0.256 61.264 61.300 0.366 0.000 1.098 47 I CB 1.979 40.207 38.000 0.381 0.000 1.266 47 I HN 0.791 nan 8.210 nan 0.000 0.434 48 M N 7.059 126.616 119.600 -0.071 0.000 2.336 48 M HA 0.546 5.400 4.480 0.624 0.000 0.342 48 M C -1.807 174.415 176.300 -0.131 0.000 1.128 48 M CA -0.579 54.544 55.300 -0.294 0.000 1.016 48 M CB 1.886 33.954 32.600 -0.887 0.000 1.665 48 M HN 0.529 nan 8.290 nan 0.000 0.445 49 L N 6.251 127.420 121.223 -0.089 0.000 2.313 49 L HA 0.630 5.344 4.340 0.624 0.000 0.283 49 L C -1.605 175.226 176.870 -0.065 0.000 1.013 49 L CA -0.709 54.121 54.840 -0.016 0.000 0.816 49 L CB 1.507 43.616 42.059 0.084 0.000 1.236 49 L HN 0.749 nan 8.230 nan 0.000 0.419 50 L N 3.893 125.089 121.223 -0.045 0.000 2.401 50 L HA 0.717 5.431 4.340 0.624 0.000 0.266 50 L C -0.392 176.466 176.870 -0.021 0.000 0.991 50 L CA -0.700 54.112 54.840 -0.046 0.000 0.818 50 L CB 2.038 44.064 42.059 -0.055 0.000 1.321 50 L HN 0.596 nan 8.230 nan 0.000 0.413 51 A N 1.366 124.174 122.820 -0.020 0.000 2.328 51 A HA 0.680 5.374 4.320 0.624 0.000 0.318 51 A C 0.773 178.351 177.584 -0.012 0.000 1.347 51 A CA -0.119 51.912 52.037 -0.011 0.000 0.842 51 A CB 1.192 20.187 19.000 -0.009 0.000 1.148 51 A HN 0.905 nan 8.150 nan 0.000 0.499 52 A N 1.900 124.715 122.820 -0.008 0.000 2.125 52 A HA 0.172 4.866 4.320 0.624 0.000 0.219 52 A C 1.728 179.309 177.584 -0.006 0.000 1.156 52 A CA 1.824 53.857 52.037 -0.007 0.000 0.671 52 A CB -0.167 18.831 19.000 -0.003 0.000 0.794 52 A HN 1.249 nan 8.150 nan 0.000 0.459 53 G N -1.109 107.688 108.800 -0.005 0.000 3.126 53 G HA2 0.152 4.487 3.960 0.624 0.000 0.224 53 G HA3 0.152 4.487 3.960 0.624 0.000 0.224 53 G C 0.156 175.052 174.900 -0.006 0.000 1.142 53 G CA -0.356 44.741 45.100 -0.004 0.000 0.759 53 G HN 0.351 nan 8.290 nan 0.000 0.550 54 N N 0.865 119.561 118.700 -0.008 0.000 2.530 54 N HA 0.312 5.426 4.740 0.624 0.000 0.277 54 N C -1.551 173.952 175.510 -0.011 0.000 1.168 54 N CA -1.919 51.125 53.050 -0.010 0.000 0.979 54 N CB 1.781 40.260 38.487 -0.013 0.000 1.141 54 N HN -0.187 nan 8.380 nan 0.000 0.459 55 P HA -0.122 nan 4.420 nan 0.000 0.216 55 P C -0.311 176.981 177.300 -0.014 0.000 1.150 55 P CA 1.285 64.378 63.100 -0.011 0.000 0.843 55 P CB 0.390 32.084 31.700 -0.010 0.000 0.787 56 E N -0.744 119.446 120.200 -0.017 0.000 2.376 56 E HA 0.118 4.843 4.350 0.624 0.000 0.236 56 E C -1.631 174.953 176.600 -0.027 0.000 0.962 56 E CA -2.001 54.386 56.400 -0.022 0.000 0.768 56 E CB 0.849 30.535 29.700 -0.024 0.000 1.236 56 E HN 0.089 nan 8.360 nan 0.000 0.431 57 P HA -0.083 nan 4.420 nan 0.000 0.220 57 P C 0.302 177.577 177.300 -0.043 0.000 1.148 57 P CA 0.345 63.427 63.100 -0.030 0.000 0.803 57 P CB 0.054 31.739 31.700 -0.025 0.000 0.782 58 A N 0.164 122.952 122.820 -0.054 0.000 2.548 58 A HA 0.159 4.853 4.320 0.624 0.000 0.247 58 A C 1.383 178.921 177.584 -0.078 0.000 1.067 58 A CA 0.146 52.136 52.037 -0.077 0.000 0.757 58 A CB -0.032 18.918 19.000 -0.083 0.000 0.996 58 A HN -0.007 nan 8.150 nan 0.000 0.504 59 V N 2.068 121.927 119.914 -0.092 0.000 2.602 59 V HA 0.531 5.025 4.120 0.624 0.000 0.235 59 V C 1.083 177.081 176.094 -0.159 0.000 1.087 59 V CA 1.469 63.714 62.300 -0.092 0.000 1.117 59 V CB -0.662 31.131 31.823 -0.051 0.000 0.820 59 V HN 1.351 nan 8.190 nan 0.000 0.490 60 A N -0.809 121.870 122.820 -0.236 0.000 2.604 60 A HA 0.688 5.383 4.320 0.624 0.000 0.295 60 A C -0.840 176.442 177.584 -0.505 0.000 1.067 60 A CA -0.276 51.498 52.037 -0.438 0.000 0.683 60 A CB 1.572 20.161 19.000 -0.686 0.000 1.281 60 A HN 0.134 nan 8.150 nan 0.000 0.407 61 T N 1.553 115.793 114.554 -0.523 0.000 2.815 61 T HA 0.576 5.300 4.350 0.624 0.000 0.289 61 T C -1.176 173.263 174.700 -0.435 0.000 1.000 61 T CA 0.095 61.966 62.100 -0.382 0.000 0.958 61 T CB 0.089 68.834 68.868 -0.205 0.000 0.944 61 T HN 0.339 nan 8.240 nan 0.000 0.442 62 F N 3.181 123.033 119.950 -0.164 0.000 2.371 62 F HA 0.365 4.871 4.527 -0.035 0.000 0.363 62 F C 0.970 176.507 175.800 -0.438 0.000 1.122 62 F CA -0.950 56.851 58.000 -0.331 0.000 1.129 62 F CB 0.686 39.438 39.000 -0.413 0.000 1.173 62 F HN 0.404 nan 8.300 nan 0.000 0.489 63 N N 4.482 123.049 118.700 -0.222 0.000 2.437 63 N HA 0.255 5.369 4.740 0.624 0.000 0.259 63 N C -1.350 174.008 175.510 -0.252 0.000 0.983 63 N CA -0.344 52.606 53.050 -0.167 0.000 0.937 63 N CB 0.616 39.080 38.487 -0.038 0.000 1.122 63 N HN 0.285 nan 8.380 nan 0.000 0.499 64 F N 1.424 121.433 119.950 0.099 0.000 2.424 64 F HA 0.364 5.282 4.527 0.651 0.000 0.356 64 F C 1.563 177.392 175.800 0.049 0.000 1.110 64 F CA -0.570 57.471 58.000 0.068 0.000 1.161 64 F CB 0.924 39.955 39.000 0.052 0.000 1.115 64 F HN 0.311 nan 8.300 nan 0.000 0.507 65 G N 2.793 111.703 108.800 0.185 0.000 2.588 65 G HA2 0.340 4.674 3.960 0.624 0.000 0.281 65 G HA3 0.340 4.674 3.960 0.624 0.000 0.281 65 G C -1.805 173.163 174.900 0.114 0.000 1.236 65 G CA -1.194 43.976 45.100 0.117 0.000 0.969 65 G HN 0.442 nan 8.290 nan 0.000 0.504 66 P HA 0.040 nan 4.420 nan 0.000 0.226 66 P C 1.389 178.718 177.300 0.050 0.000 1.153 66 P CA 1.267 64.400 63.100 0.056 0.000 0.777 66 P CB 0.309 32.033 31.700 0.040 0.000 0.794 67 A N -0.630 122.224 122.820 0.056 0.000 2.218 67 A HA 0.438 5.133 4.320 0.624 0.000 0.209 67 A C 1.238 178.855 177.584 0.056 0.000 1.168 67 A CA 0.135 52.200 52.037 0.047 0.000 0.804 67 A CB -0.814 18.211 19.000 0.042 0.000 0.834 67 A HN 0.218 nan 8.150 nan 0.000 0.482 68 A N -0.236 122.634 122.820 0.083 0.000 2.520 68 A HA 0.502 5.196 4.320 0.624 0.000 0.245 68 A C 1.416 179.017 177.584 0.029 0.000 1.072 68 A CA 0.364 52.455 52.037 0.090 0.000 0.761 68 A CB 0.184 19.291 19.000 0.178 0.000 1.004 68 A HN 1.033 nan 8.150 nan 0.000 0.499 69 A N 2.219 125.045 122.820 0.009 0.000 1.970 69 A HA 0.318 5.012 4.320 0.624 0.000 0.216 69 A C 0.583 178.134 177.584 -0.055 0.000 1.170 69 A CA 1.587 53.614 52.037 -0.017 0.000 0.645 69 A CB -0.350 18.643 19.000 -0.011 0.000 0.816 69 A HN 1.001 nan 8.150 nan 0.000 0.447 70 D N -4.144 116.199 120.400 -0.094 0.000 2.665 70 D HA 0.431 5.445 4.640 0.624 0.000 0.287 70 D C -0.952 175.118 176.300 -0.383 0.000 1.266 70 D CA -0.669 53.222 54.000 -0.182 0.000 0.830 70 D CB 0.224 40.941 40.800 -0.139 0.000 1.356 70 D HN -0.172 nan 8.370 nan 0.000 0.437 71 Q N -0.355 119.110 119.800 -0.558 0.000 2.526 71 Q HA 0.300 5.014 4.340 0.624 0.000 0.353 71 Q C -0.623 174.922 176.000 -0.758 0.000 0.977 71 Q CA -0.160 54.911 55.803 -1.220 0.000 1.027 71 Q CB 0.393 28.569 28.738 -0.937 0.000 1.272 71 Q HN 0.243 nan 8.270 nan 0.000 0.420 72 R N 0.428 120.698 120.500 -0.382 0.000 2.407 72 R HA 0.789 5.503 4.340 0.624 0.000 0.303 72 R C -1.169 175.145 176.300 0.025 0.000 0.981 72 R CA -0.336 55.687 56.100 -0.129 0.000 0.905 72 R CB 0.844 31.087 30.300 -0.096 0.000 1.099 72 R HN 0.257 nan 8.270 nan 0.000 0.459 73 A N 2.641 125.414 122.820 -0.078 0.000 2.449 73 A HA 0.772 5.467 4.320 0.624 0.000 0.302 73 A C -1.561 175.833 177.584 -0.316 0.000 1.048 73 A CA -0.588 51.282 52.037 -0.279 0.000 0.708 73 A CB 1.916 20.418 19.000 -0.830 0.000 1.274 73 A HN 0.808 nan 8.150 nan 0.000 0.410 74 A N 0.848 123.551 122.820 -0.194 0.000 2.401 74 A HA 0.972 5.667 4.320 0.624 0.000 0.310 74 A C -0.182 177.394 177.584 -0.013 0.000 1.075 74 A CA -0.154 51.824 52.037 -0.098 0.000 0.746 74 A CB 1.816 20.790 19.000 -0.043 0.000 1.277 74 A HN 1.576 nan 8.150 nan 0.000 0.425 75 T N -0.013 114.569 114.554 0.046 0.000 2.731 75 T HA 0.609 5.333 4.350 0.624 0.000 0.300 75 T C -1.368 173.375 174.700 0.072 0.000 1.283 75 T CA -0.591 61.573 62.100 0.107 0.000 1.005 75 T CB 1.162 70.178 68.868 0.248 0.000 1.420 75 T HN 0.692 nan 8.240 nan 0.000 0.503 76 R N 1.346 121.884 120.500 0.065 0.000 2.534 76 R HA 0.706 5.420 4.340 0.624 0.000 0.301 76 R C -0.460 175.863 176.300 0.039 0.000 0.961 76 R CA -0.701 55.425 56.100 0.043 0.000 0.871 76 R CB 1.558 31.875 30.300 0.029 0.000 1.170 76 R HN 0.673 nan 8.270 nan 0.000 0.446 77 I N -1.319 119.270 120.570 0.032 0.000 3.067 77 I HA 0.624 5.168 4.170 0.624 0.000 0.312 77 I C -0.826 175.298 176.117 0.012 0.000 1.073 77 I CA -1.463 59.850 61.300 0.022 0.000 1.016 77 I CB 2.195 40.211 38.000 0.027 0.000 1.227 77 I HN 0.390 nan 8.210 nan 0.000 0.456 78 R N 2.850 123.353 120.500 0.005 0.000 2.393 78 R HA 0.705 5.419 4.340 0.624 0.000 0.310 78 R C -1.345 174.955 176.300 0.000 0.000 0.968 78 R CA -0.595 55.506 56.100 0.001 0.000 0.867 78 R CB 1.720 32.018 30.300 -0.003 0.000 1.124 78 R HN 0.544 nan 8.270 nan 0.000 0.450 79 L N 2.396 123.620 121.223 0.001 0.000 2.343 79 L HA 0.375 5.090 4.340 0.624 0.000 0.278 79 L C 0.991 177.860 176.870 -0.001 0.000 0.996 79 L CA -0.518 54.322 54.840 0.000 0.000 0.831 79 L CB 1.942 44.003 42.059 0.003 0.000 1.232 79 L HN 0.837 nan 8.230 nan 0.000 0.413 80 A N 3.279 126.098 122.820 -0.002 0.000 1.978 80 A HA -0.083 4.611 4.320 0.624 0.000 0.220 80 A C 0.824 178.407 177.584 -0.001 0.000 1.170 80 A CA 1.522 53.557 52.037 -0.003 0.000 0.636 80 A CB -0.068 18.930 19.000 -0.004 0.000 0.810 80 A HN 0.771 nan 8.150 nan 0.000 0.448 81 Q N -2.745 117.055 119.800 -0.001 0.000 2.738 81 Q HA 0.202 4.916 4.340 0.624 0.000 0.301 81 Q C -1.100 174.900 176.000 0.001 0.000 0.901 81 Q CA -0.424 55.379 55.803 -0.000 0.000 0.756 81 Q CB -0.397 28.341 28.738 -0.001 0.000 1.463 81 Q HN 0.040 nan 8.270 nan 0.000 0.432 82 T N 2.705 117.259 114.554 0.001 0.000 2.777 82 T HA 0.125 4.849 4.350 0.624 0.000 0.273 82 T C -0.032 174.669 174.700 0.002 0.000 1.016 82 T CA 1.388 63.489 62.100 0.002 0.000 1.156 82 T CB -0.342 68.527 68.868 0.002 0.000 1.019 82 T HN 0.541 nan 8.240 nan 0.000 0.503 83 Q N 1.440 121.241 119.800 0.002 0.000 2.804 83 Q HA 0.413 5.127 4.340 0.624 0.000 0.302 83 Q C -2.119 173.883 176.000 0.003 0.000 0.885 83 Q CA -1.140 54.664 55.803 0.002 0.000 0.759 83 Q CB 0.954 29.692 28.738 0.001 0.000 1.465 83 Q HN 0.312 nan 8.270 nan 0.000 0.432 84 D N 0.613 121.015 120.400 0.003 0.000 2.277 84 D HA 0.442 5.456 4.640 0.624 0.000 0.249 84 D C -0.939 175.364 176.300 0.005 0.000 1.134 84 D CA -0.025 53.978 54.000 0.005 0.000 0.863 84 D CB 1.698 42.500 40.800 0.005 0.000 1.143 84 D HN 0.339 nan 8.370 nan 0.000 0.458 85 V N 4.097 124.015 119.914 0.007 0.000 2.481 85 V HA 0.416 4.911 4.120 0.624 0.000 0.286 85 V C 0.269 176.370 176.094 0.011 0.000 1.042 85 V CA -0.603 61.703 62.300 0.009 0.000 0.928 85 V CB 1.295 33.126 31.823 0.014 0.000 0.986 85 V HN 0.420 nan 8.190 nan 0.000 0.462 86 I N 3.763 124.338 120.570 0.008 0.000 2.436 86 I HA 0.724 5.269 4.170 0.624 0.000 0.289 86 I C 0.124 176.248 176.117 0.012 0.000 1.010 86 I CA -0.441 60.865 61.300 0.009 0.000 1.098 86 I CB 1.895 39.895 38.000 0.001 0.000 1.266 86 I HN 0.676 nan 8.210 nan 0.000 0.434 87 A N 7.629 130.465 122.820 0.027 0.000 2.330 87 A HA 0.915 5.609 4.320 0.624 0.000 0.327 87 A C -0.983 176.634 177.584 0.054 0.000 1.155 87 A CA -0.478 51.584 52.037 0.042 0.000 0.803 87 A CB 0.965 20.001 19.000 0.059 0.000 1.208 87 A HN 0.686 nan 8.150 nan 0.000 0.477 88 L N 1.869 123.126 121.223 0.057 0.000 2.376 88 L HA 0.679 5.393 4.340 0.624 0.000 0.275 88 L C 0.067 177.114 176.870 0.295 0.000 0.987 88 L CA -0.493 54.436 54.840 0.149 0.000 0.828 88 L CB 2.064 44.182 42.059 0.099 0.000 1.249 88 L HN 0.786 nan 8.230 nan 0.000 0.409 89 A N 3.610 126.607 122.820 0.295 0.000 2.291 89 A HA 0.563 5.258 4.320 0.624 0.000 0.311 89 A C -0.671 177.053 177.584 0.233 0.000 1.224 89 A CA -0.579 51.630 52.037 0.288 0.000 0.821 89 A CB 1.101 20.206 19.000 0.175 0.000 1.172 89 A HN 0.668 nan 8.150 nan 0.000 0.494 90 K N 3.678 124.206 120.400 0.213 0.000 2.183 90 K HA 0.557 5.251 4.320 0.624 0.000 0.274 90 K C -0.279 176.329 176.600 0.012 0.000 1.009 90 K CA -0.588 55.683 56.287 -0.027 0.000 0.888 90 K CB 0.575 32.861 32.500 -0.356 0.000 1.078 90 K HN 0.704 nan 8.250 nan 0.000 0.459 91 M N 2.383 121.973 119.600 -0.016 0.000 2.513 91 M HA 0.247 5.102 4.480 0.624 0.000 0.291 91 M C 1.349 177.639 176.300 -0.016 0.000 1.190 91 M CA -0.282 55.017 55.300 -0.001 0.000 0.960 91 M CB 0.795 33.394 32.600 -0.002 0.000 1.517 91 M HN 0.842 nan 8.290 nan 0.000 0.499 92 A N 0.926 123.743 122.820 -0.004 0.000 1.927 92 A HA -0.213 4.482 4.320 0.624 0.000 0.220 92 A C 1.281 178.854 177.584 -0.020 0.000 1.185 92 A CA 2.422 54.455 52.037 -0.007 0.000 0.639 92 A CB -1.059 17.940 19.000 -0.000 0.000 0.820 92 A HN 0.902 nan 8.150 nan 0.000 0.451 93 D N -2.222 118.165 120.400 -0.021 0.000 2.363 93 D HA 0.262 5.277 4.640 0.624 0.000 0.226 93 D C 1.189 177.464 176.300 -0.040 0.000 1.020 93 D CA 1.099 55.084 54.000 -0.025 0.000 0.892 93 D CB -0.659 40.129 40.800 -0.019 0.000 0.900 93 D HN 0.924 nan 8.370 nan 0.000 0.531 94 G N -0.087 108.677 108.800 -0.060 0.000 2.175 94 G HA2 -0.282 4.053 3.960 0.624 0.000 0.244 94 G HA3 -0.282 4.053 3.960 0.624 0.000 0.244 94 G C 0.375 175.212 174.900 -0.105 0.000 0.982 94 G CA 0.371 45.413 45.100 -0.096 0.000 0.641 94 G HN 0.853 nan 8.290 nan 0.000 0.527 95 S N -0.581 115.080 115.700 -0.066 0.000 2.580 95 S HA 0.716 5.561 4.470 0.624 0.000 0.274 95 S C 0.009 174.583 174.600 -0.043 0.000 1.329 95 S CA -0.137 58.035 58.200 -0.046 0.000 1.036 95 S CB 2.612 65.799 63.200 -0.021 0.000 0.919 95 S HN 1.083 nan 8.310 nan 0.000 0.515 96 V N 2.548 122.453 119.914 -0.014 0.000 2.604 96 V HA 0.630 5.125 4.120 0.624 0.000 0.305 96 V C -0.024 176.112 176.094 0.069 0.000 1.043 96 V CA -0.813 61.511 62.300 0.039 0.000 0.888 96 V CB 1.624 33.494 31.823 0.078 0.000 0.995 96 V HN 1.003 nan 8.190 nan 0.000 0.429 97 V N 1.762 121.731 119.914 0.092 0.000 2.581 97 V HA 0.774 5.269 4.120 0.624 0.000 0.303 97 V C -0.555 175.595 176.094 0.094 0.000 1.041 97 V CA -0.956 61.390 62.300 0.076 0.000 0.907 97 V CB 1.616 33.472 31.823 0.056 0.000 0.994 97 V HN 0.903 nan 8.190 nan 0.000 0.442 98 K N 3.094 123.536 120.400 0.070 0.000 2.244 98 K HA 0.864 5.559 4.320 0.624 0.000 0.260 98 K C -0.564 176.064 176.600 0.046 0.000 0.951 98 K CA -0.147 56.178 56.287 0.064 0.000 0.826 98 K CB 1.758 34.291 32.500 0.056 0.000 1.108 98 K HN 1.272 nan 8.250 nan 0.000 0.433 99 A N 3.574 126.420 122.820 0.044 0.000 2.374 99 A HA 0.571 5.266 4.320 0.624 0.000 0.317 99 A C -1.462 176.138 177.584 0.027 0.000 1.094 99 A CA -0.638 51.418 52.037 0.032 0.000 0.765 99 A CB 1.735 20.754 19.000 0.031 0.000 1.268 99 A HN 0.738 nan 8.150 nan 0.000 0.438 100 Q N 0.015 119.827 119.800 0.021 0.000 2.353 100 Q HA 0.653 5.368 4.340 0.624 0.000 0.275 100 Q C -1.525 174.483 176.000 0.013 0.000 1.029 100 Q CA -0.356 55.457 55.803 0.017 0.000 0.848 100 Q CB 2.458 31.206 28.738 0.016 0.000 1.390 100 Q HN 0.852 nan 8.270 nan 0.000 0.401 101 T N 1.100 115.662 114.554 0.012 0.000 2.942 101 T HA 0.425 5.150 4.350 0.624 0.000 0.327 101 T C -1.429 173.276 174.700 0.008 0.000 1.360 101 T CA -0.245 61.861 62.100 0.010 0.000 1.055 101 T CB 1.818 70.692 68.868 0.010 0.000 1.261 101 T HN 0.509 nan 8.240 nan 0.000 0.485 102 T N 3.055 117.613 114.554 0.007 0.000 2.771 102 T HA 0.557 5.282 4.350 0.624 0.000 0.291 102 T C -0.299 174.405 174.700 0.006 0.000 0.954 102 T CA -0.411 61.692 62.100 0.006 0.000 1.045 102 T CB 0.854 69.725 68.868 0.005 0.000 0.917 102 T HN 0.439 nan 8.240 nan 0.000 0.484 103 V N 5.059 124.977 119.914 0.006 0.000 2.370 103 V HA 0.325 4.819 4.120 0.624 0.000 0.283 103 V C 0.230 176.326 176.094 0.004 0.000 1.023 103 V CA -1.027 61.276 62.300 0.005 0.000 0.857 103 V CB 1.137 32.964 31.823 0.007 0.000 0.985 103 V HN 0.757 nan 8.190 nan 0.000 0.443 104 K N 3.522 123.925 120.400 0.004 0.000 2.298 104 K HA 0.585 5.280 4.320 0.624 0.000 0.280 104 K C -0.842 175.760 176.600 0.003 0.000 1.032 104 K CA -0.360 55.929 56.287 0.003 0.000 0.958 104 K CB 1.471 33.973 32.500 0.003 0.000 0.978 104 K HN 0.450 nan 8.250 nan 0.000 0.472 105 V N 3.060 122.976 119.914 0.003 0.000 2.444 105 V HA 0.079 4.573 4.120 0.624 0.000 0.294 105 V C 0.607 176.702 176.094 0.002 0.000 1.022 105 V CA -0.573 61.729 62.300 0.002 0.000 0.850 105 V CB 1.549 33.373 31.823 0.002 0.000 0.992 105 V HN 0.902 nan 8.190 nan 0.000 0.426 106 T N 4.420 118.975 114.554 0.002 0.000 2.781 106 T HA 0.252 4.976 4.350 0.624 0.000 0.252 106 T C 0.744 175.445 174.700 0.001 0.000 1.039 106 T CA 1.167 63.268 62.100 0.002 0.000 1.147 106 T CB 0.019 68.888 68.868 0.002 0.000 0.865 106 T HN 0.440 nan 8.240 nan 0.000 0.423 107 I N 2.397 122.968 120.570 0.001 0.000 2.287 107 I HA 0.334 4.878 4.170 0.624 0.000 0.290 107 I C 0.933 177.050 176.117 0.001 0.000 1.069 107 I CA -0.857 60.443 61.300 0.001 0.000 1.237 107 I CB 0.768 38.768 38.000 0.001 0.000 1.418 107 I HN 0.158 nan 8.210 nan 0.000 0.481 108 G N 4.630 113.430 108.800 0.000 0.000 2.321 108 G HA2 0.263 4.597 3.960 0.624 0.000 0.237 108 G HA3 0.263 4.597 3.960 0.624 0.000 0.237 108 G C 0.652 175.552 174.900 -0.000 0.000 1.282 108 G CA -0.170 44.930 45.100 0.000 0.000 0.886 108 G HN 0.722 nan 8.290 nan 0.000 0.528 109 G N 0.000 108.800 108.800 -0.000 0.000 5.446 109 G HA2 0.000 4.334 3.960 0.624 0.000 0.244 109 G HA3 0.000 4.334 3.960 0.624 0.000 0.244 109 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925