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 2oxg_1_B DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIMLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK MADGSVVKAQ DATA SEQUENCE TTVKVTIGGC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 T N 1.199 115.753 114.554 0.001 0.000 2.777 2 T HA -0.032 4.318 4.350 0.000 0.000 0.266 2 T C 1.881 176.579 174.700 -0.002 0.000 1.040 2 T CA 1.666 63.765 62.100 -0.002 0.000 1.141 2 T CB -0.467 68.397 68.868 -0.005 0.000 0.868 2 T HN 0.536 nan 8.240 nan 0.000 0.444 3 V N 2.291 122.203 119.914 -0.003 0.000 2.332 3 V HA -0.190 3.930 4.120 0.000 0.000 0.248 3 V C 2.312 178.408 176.094 0.004 0.000 1.055 3 V CA 1.785 64.082 62.300 -0.005 0.000 1.038 3 V CB -0.572 31.248 31.823 -0.005 0.000 0.651 3 V HN 0.442 nan 8.190 nan 0.000 0.450 4 D N -0.405 120.000 120.400 0.009 0.000 2.144 4 D HA -0.141 4.499 4.640 0.000 0.000 0.200 4 D C 2.205 178.518 176.300 0.022 0.000 0.978 4 D CA 1.094 55.104 54.000 0.017 0.000 0.833 4 D CB -0.152 40.657 40.800 0.014 0.000 0.961 4 D HN 0.545 nan 8.370 nan 0.000 0.470 5 E N 0.270 120.481 120.200 0.017 0.000 2.051 5 E HA -0.116 4.234 4.350 0.000 0.000 0.192 5 E C 2.367 178.985 176.600 0.029 0.000 0.991 5 E CA 0.511 56.923 56.400 0.021 0.000 0.799 5 E CB -0.080 29.629 29.700 0.014 0.000 0.748 5 E HN 0.236 nan 8.360 nan 0.000 0.449 6 L N 0.498 121.733 121.223 0.020 0.000 2.046 6 L HA -0.184 4.156 4.340 0.000 0.000 0.208 6 L C 2.602 179.503 176.870 0.051 0.000 1.077 6 L CA 1.223 56.075 54.840 0.020 0.000 0.747 6 L CB -0.538 41.512 42.059 -0.016 0.000 0.896 6 L HN 0.165 nan 8.230 nan 0.000 0.432 7 T N -0.178 114.404 114.554 0.046 0.000 2.708 7 T HA -0.157 4.193 4.350 0.000 0.000 0.266 7 T C 2.015 176.793 174.700 0.130 0.000 1.037 7 T CA 1.336 63.489 62.100 0.088 0.000 1.146 7 T CB -0.254 68.650 68.868 0.060 0.000 0.865 7 T HN 0.439 nan 8.240 nan 0.000 0.435 8 A N 1.391 124.261 122.820 0.083 0.000 1.933 8 A HA 0.154 4.475 4.320 0.000 0.000 0.218 8 A C 2.620 180.252 177.584 0.080 0.000 1.175 8 A CA 1.797 53.876 52.037 0.071 0.000 0.628 8 A CB -1.030 17.997 19.000 0.045 0.000 0.814 8 A HN 0.505 nan 8.150 nan 0.000 0.444 9 A N -1.337 121.538 122.820 0.092 0.000 1.902 9 A HA -0.060 4.260 4.320 0.000 0.000 0.217 9 A C 2.025 179.694 177.584 0.143 0.000 1.181 9 A CA 1.626 53.720 52.037 0.095 0.000 0.623 9 A CB -0.657 18.395 19.000 0.086 0.000 0.818 9 A HN 0.625 nan 8.150 nan 0.000 0.443 10 F N 1.512 121.467 119.950 0.009 0.000 2.259 10 F HA -0.083 4.444 4.527 0.000 0.000 0.298 10 F C 2.512 178.322 175.800 0.016 0.000 1.088 10 F CA 2.063 60.071 58.000 0.013 0.000 1.358 10 F CB -0.194 38.816 39.000 0.018 0.000 1.040 10 F HN 0.311 nan 8.300 nan 0.000 0.505 11 T N -3.097 111.513 114.554 0.093 0.000 3.081 11 T HA 0.283 4.633 4.350 0.000 0.000 0.250 11 T C 1.646 176.331 174.700 -0.025 0.000 1.100 11 T CA 0.470 62.568 62.100 -0.004 0.000 1.038 11 T CB -0.354 68.548 68.868 0.057 0.000 0.962 11 T HN 0.539 nan 8.240 nan 0.000 0.516 12 G N 0.762 109.556 108.800 -0.009 0.000 2.179 12 G HA2 0.087 4.047 3.960 0.000 0.000 0.257 12 G HA3 0.087 4.047 3.960 0.000 0.000 0.257 12 G C 1.080 175.982 174.900 0.003 0.000 1.010 12 G CA 0.444 45.538 45.100 -0.010 0.000 0.736 12 G HN 1.788 nan 8.290 nan 0.000 0.513 13 G N -2.075 106.735 108.800 0.017 0.000 2.194 13 G HA2 0.235 4.195 3.960 0.000 0.000 0.236 13 G HA3 0.235 4.195 3.960 0.000 0.000 0.236 13 G C 0.815 175.725 174.900 0.017 0.000 0.987 13 G CA 1.112 46.222 45.100 0.018 0.000 0.635 13 G HN 2.266 nan 8.290 nan 0.000 0.520 14 A N 0.343 123.171 122.820 0.014 0.000 2.304 14 A HA 0.909 5.229 4.320 0.000 0.000 0.271 14 A C 0.980 178.578 177.584 0.023 0.000 1.091 14 A CA 0.907 52.952 52.037 0.013 0.000 0.812 14 A CB 0.595 19.598 19.000 0.004 0.000 1.056 14 A HN 2.075 nan 8.150 nan 0.000 0.489 15 A N 1.004 123.837 122.820 0.021 0.000 2.425 15 A HA 0.511 4.831 4.320 0.000 0.000 0.242 15 A C 1.005 178.609 177.584 0.034 0.000 1.077 15 A CA 0.449 52.502 52.037 0.027 0.000 0.781 15 A CB -0.513 18.500 19.000 0.020 0.000 1.020 15 A HN 1.554 nan 8.150 nan 0.000 0.494 16 T N -0.005 114.575 114.554 0.044 0.000 2.828 16 T HA 0.568 4.918 4.350 0.000 0.000 0.290 16 T C 0.632 175.355 174.700 0.038 0.000 1.019 16 T CA -0.077 62.054 62.100 0.052 0.000 1.031 16 T CB 1.267 70.175 68.868 0.066 0.000 1.001 16 T HN 1.146 nan 8.240 nan 0.000 0.531 17 G N -0.105 108.718 108.800 0.038 0.000 2.971 17 G HA2 0.668 4.628 3.960 0.000 0.000 0.235 17 G HA3 0.668 4.628 3.960 0.000 0.000 0.235 17 G C -1.097 173.822 174.900 0.031 0.000 1.351 17 G CA -0.940 44.177 45.100 0.029 0.000 1.039 17 G HN 0.812 nan 8.290 nan 0.000 0.563 18 E N -1.729 118.486 120.200 0.024 0.000 2.393 18 E HA 0.547 4.897 4.350 0.000 0.000 0.273 18 E C -0.370 176.241 176.600 0.018 0.000 0.918 18 E CA -0.293 56.121 56.400 0.022 0.000 0.773 18 E CB 2.522 32.232 29.700 0.017 0.000 1.275 18 E HN 1.297 nan 8.360 nan 0.000 0.451 19 G N -0.643 108.167 108.800 0.017 0.000 2.675 19 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 19 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 19 G C 0.520 175.427 174.900 0.011 0.000 1.215 19 G CA -0.115 44.992 45.100 0.011 0.000 0.777 19 G HN 1.233 nan 8.290 nan 0.000 0.638 20 G N -1.661 107.142 108.800 0.005 0.000 2.147 20 G HA2 0.197 4.157 3.960 0.000 0.000 0.244 20 G HA3 0.197 4.157 3.960 0.000 0.000 0.244 20 G C 0.162 175.063 174.900 0.003 0.000 1.005 20 G CA 1.166 46.267 45.100 0.001 0.000 0.713 20 G HN 2.299 nan 8.290 nan 0.000 0.515 21 L N 0.450 121.677 121.223 0.007 0.000 2.470 21 L HA 0.780 5.120 4.340 0.000 0.000 0.268 21 L C -0.285 176.586 176.870 0.003 0.000 0.964 21 L CA -0.458 54.387 54.840 0.010 0.000 0.839 21 L CB 2.063 44.140 42.059 0.030 0.000 1.276 21 L HN 0.066 nan 8.230 nan 0.000 0.403 22 T N 5.962 120.512 114.554 -0.007 0.000 2.758 22 T HA 0.598 4.948 4.350 0.000 0.000 0.285 22 T C -0.875 173.820 174.700 -0.009 0.000 0.981 22 T CA -0.134 61.960 62.100 -0.010 0.000 0.965 22 T CB 0.973 69.830 68.868 -0.019 0.000 0.927 22 T HN 0.526 nan 8.240 nan 0.000 0.448 23 L N 4.108 125.328 121.223 -0.004 0.000 2.298 23 L HA 0.609 4.949 4.340 0.000 0.000 0.284 23 L C -0.452 176.415 176.870 -0.005 0.000 1.013 23 L CA 0.013 54.851 54.840 -0.003 0.000 0.824 23 L CB 1.387 43.449 42.059 0.006 0.000 1.221 23 L HN 0.542 nan 8.230 nan 0.000 0.418 24 T N 4.817 119.366 114.554 -0.008 0.000 2.770 24 T HA 0.907 5.257 4.350 0.000 0.000 0.283 24 T C -0.529 174.169 174.700 -0.003 0.000 0.988 24 T CA -0.265 61.831 62.100 -0.007 0.000 0.957 24 T CB 1.317 70.178 68.868 -0.012 0.000 0.930 24 T HN 0.869 nan 8.240 nan 0.000 0.443 25 A N 4.404 127.224 122.820 -0.000 0.000 2.594 25 A HA 0.859 5.179 4.320 0.000 0.000 0.295 25 A C -2.898 174.688 177.584 0.002 0.000 1.071 25 A CA -1.615 50.423 52.037 0.003 0.000 0.685 25 A CB 0.799 19.802 19.000 0.005 0.000 1.285 25 A HN 0.569 nan 8.150 nan 0.000 0.405 26 P HA 0.190 nan 4.420 nan 0.000 0.271 26 P C 0.517 177.819 177.300 0.002 0.000 1.218 26 P CA -0.033 63.068 63.100 0.002 0.000 0.780 26 P CB 0.894 32.595 31.700 0.003 0.000 0.901 27 E N 1.270 121.471 120.200 0.002 0.000 2.077 27 E HA -0.076 4.274 4.350 0.000 0.000 0.193 27 E C 0.029 176.631 176.600 0.002 0.000 0.989 27 E CA 0.882 57.283 56.400 0.002 0.000 0.800 27 E CB 0.059 29.759 29.700 0.001 0.000 0.746 27 E HN 0.433 nan 8.360 nan 0.000 0.452 28 I N 0.888 121.459 120.570 0.002 0.000 2.468 28 I HA 0.303 4.473 4.170 0.000 0.000 0.285 28 I C -0.667 175.452 176.117 0.002 0.000 1.039 28 I CA -0.916 60.385 61.300 0.002 0.000 1.074 28 I CB 1.865 39.866 38.000 0.002 0.000 1.228 28 I HN -0.009 nan 8.210 nan 0.000 0.436 29 A N 4.105 126.927 122.820 0.003 0.000 2.450 29 A HA 0.492 4.812 4.320 0.000 0.000 0.255 29 A C 1.214 178.800 177.584 0.003 0.000 1.096 29 A CA 0.443 52.482 52.037 0.003 0.000 0.778 29 A CB 0.453 19.456 19.000 0.004 0.000 1.031 29 A HN 0.934 nan 8.150 nan 0.000 0.494 30 E N 1.955 122.157 120.200 0.003 0.000 2.085 30 E HA -0.155 4.195 4.350 0.000 0.000 0.194 30 E C 0.713 177.314 176.600 0.003 0.000 0.994 30 E CA 1.665 58.066 56.400 0.003 0.000 0.801 30 E CB -0.179 29.523 29.700 0.003 0.000 0.743 30 E HN 0.776 nan 8.360 nan 0.000 0.453 31 N N -1.611 117.091 118.700 0.003 0.000 2.503 31 N HA 0.277 5.017 4.740 0.000 0.000 0.287 31 N C 0.590 176.102 175.510 0.004 0.000 1.096 31 N CA 0.416 53.468 53.050 0.003 0.000 0.936 31 N CB 1.387 39.876 38.487 0.003 0.000 1.570 31 N HN 0.084 nan 8.380 nan 0.000 0.504 32 G N 2.047 110.849 108.800 0.003 0.000 2.559 32 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 32 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 32 G C 1.045 175.947 174.900 0.003 0.000 1.126 32 G CA 0.241 45.343 45.100 0.003 0.000 0.778 32 G HN 0.632 nan 8.290 nan 0.000 0.543 33 N N -0.164 118.538 118.700 0.003 0.000 2.396 33 N HA -0.052 4.688 4.740 0.000 0.000 0.180 33 N C 0.379 175.892 175.510 0.005 0.000 1.028 33 N CA 0.982 54.034 53.050 0.003 0.000 0.893 33 N CB 0.275 38.763 38.487 0.002 0.000 0.967 33 N HN 0.238 nan 8.380 nan 0.000 0.440 34 T N 0.826 115.384 114.554 0.006 0.000 3.233 34 T HA 0.266 4.616 4.350 0.000 0.000 0.324 34 T C -1.407 173.299 174.700 0.010 0.000 0.992 34 T CA -0.387 61.718 62.100 0.009 0.000 1.414 34 T CB -0.188 68.685 68.868 0.008 0.000 0.935 34 T HN -0.310 nan 8.240 nan 0.000 0.544 35 V N 7.430 127.351 119.914 0.012 0.000 2.370 35 V HA 0.547 4.667 4.120 0.000 0.000 0.283 35 V C -2.078 174.026 176.094 0.016 0.000 1.023 35 V CA -2.015 60.292 62.300 0.012 0.000 0.857 35 V CB 1.506 33.335 31.823 0.011 0.000 0.985 35 V HN 0.598 nan 8.190 nan 0.000 0.443 36 P HA 0.357 nan 4.420 nan 0.000 0.276 36 P C -1.052 176.257 177.300 0.014 0.000 1.235 36 P CA -0.035 63.075 63.100 0.015 0.000 0.772 36 P CB 1.193 32.899 31.700 0.010 0.000 0.871 37 I N 1.984 122.565 120.570 0.018 0.000 2.582 37 I HA 0.413 4.583 4.170 0.000 0.000 0.292 37 I C 0.201 176.314 176.117 -0.007 0.000 1.066 37 I CA -0.723 60.585 61.300 0.013 0.000 1.053 37 I CB 2.254 40.274 38.000 0.033 0.000 1.241 37 I HN 0.414 nan 8.210 nan 0.000 0.421 38 E N 5.020 125.207 120.200 -0.022 0.000 2.248 38 E HA 0.687 5.037 4.350 0.000 0.000 0.267 38 E C -1.589 174.976 176.600 -0.058 0.000 0.877 38 E CA -0.622 55.747 56.400 -0.053 0.000 0.759 38 E CB 2.929 32.604 29.700 -0.041 0.000 1.182 38 E HN 0.453 nan 8.360 nan 0.000 0.418 39 V N 0.933 120.788 119.914 -0.099 0.000 2.680 39 V HA 0.728 4.848 4.120 0.000 0.000 0.309 39 V C -0.811 175.242 176.094 -0.068 0.000 1.052 39 V CA -0.847 61.412 62.300 -0.069 0.000 0.908 39 V CB 1.696 33.483 31.823 -0.060 0.000 1.001 39 V HN 0.684 nan 8.190 nan 0.000 0.431 40 K N 2.508 122.880 120.400 -0.048 0.000 2.513 40 K HA 0.836 5.156 4.320 0.000 0.000 0.251 40 K C -1.238 175.328 176.600 -0.057 0.000 0.939 40 K CA -0.279 55.964 56.287 -0.073 0.000 0.793 40 K CB 2.209 34.666 32.500 -0.072 0.000 1.241 40 K HN 1.382 nan 8.250 nan 0.000 0.431 41 A N 5.235 128.001 122.820 -0.091 0.000 2.768 41 A HA 0.372 4.692 4.320 0.000 0.000 0.298 41 A C -2.823 174.702 177.584 -0.098 0.000 1.159 41 A CA -1.209 50.795 52.037 -0.055 0.000 0.783 41 A CB 0.787 19.796 19.000 0.014 0.000 1.333 41 A HN 0.422 nan 8.150 nan 0.000 0.412 42 P HA 0.283 nan 4.420 nan 0.000 0.262 42 P C 1.260 178.515 177.300 -0.076 0.000 1.182 42 P CA 2.277 65.317 63.100 -0.101 0.000 0.761 42 P CB 0.778 32.437 31.700 -0.068 0.000 0.795 43 G N 2.083 110.829 108.800 -0.090 0.000 2.179 43 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 43 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 43 G C 0.451 175.339 174.900 -0.019 0.000 0.977 43 G CA 0.006 45.077 45.100 -0.048 0.000 0.641 43 G HN 0.856 nan 8.290 nan 0.000 0.533 44 A N 0.155 122.961 122.820 -0.023 0.000 2.477 44 A HA 0.637 4.957 4.320 0.000 0.000 0.246 44 A C 1.811 179.486 177.584 0.152 0.000 1.078 44 A CA 0.751 52.832 52.037 0.072 0.000 0.770 44 A CB 0.730 19.807 19.000 0.129 0.000 1.011 44 A HN 1.623 nan 8.150 nan 0.000 0.494 45 V N -0.140 119.869 119.914 0.159 0.000 2.719 45 V HA 0.455 4.575 4.120 0.000 0.000 0.252 45 V C 0.828 177.101 176.094 0.298 0.000 1.065 45 V CA 1.299 63.713 62.300 0.191 0.000 1.086 45 V CB -1.304 30.574 31.823 0.091 0.000 0.700 45 V HN 1.749 nan 8.190 nan 0.000 0.467 46 A N -0.471 122.548 122.820 0.332 0.000 2.604 46 A HA 0.820 5.140 4.320 0.000 0.000 0.295 46 A C -1.215 176.658 177.584 0.481 0.000 1.067 46 A CA -0.602 51.659 52.037 0.374 0.000 0.683 46 A CB 1.471 20.672 19.000 0.334 0.000 1.281 46 A HN 0.301 nan 8.150 nan 0.000 0.407 47 I N 1.676 122.502 120.570 0.426 0.000 2.499 47 I HA 0.462 4.632 4.170 0.000 0.000 0.288 47 I C -0.351 175.881 176.117 0.191 0.000 1.048 47 I CA -0.231 61.278 61.300 0.347 0.000 1.062 47 I CB 2.060 40.265 38.000 0.341 0.000 1.238 47 I HN 0.788 nan 8.210 nan 0.000 0.426 48 M N 6.982 126.502 119.600 -0.134 0.000 2.336 48 M HA 0.567 5.047 4.480 0.000 0.000 0.342 48 M C -1.733 174.479 176.300 -0.146 0.000 1.128 48 M CA -0.524 54.592 55.300 -0.306 0.000 1.016 48 M CB 1.642 33.714 32.600 -0.880 0.000 1.665 48 M HN 0.497 nan 8.290 nan 0.000 0.445 49 L N 6.115 127.305 121.223 -0.055 0.000 2.322 49 L HA 0.609 4.949 4.340 0.000 0.000 0.281 49 L C -1.307 175.535 176.870 -0.046 0.000 1.014 49 L CA -0.655 54.185 54.840 0.000 0.000 0.815 49 L CB 1.694 43.818 42.059 0.108 0.000 1.247 49 L HN 0.717 nan 8.230 nan 0.000 0.421 50 L N 2.980 124.179 121.223 -0.039 0.000 2.370 50 L HA 0.767 5.107 4.340 0.000 0.000 0.266 50 L C -0.316 176.543 176.870 -0.018 0.000 1.002 50 L CA -0.711 54.106 54.840 -0.039 0.000 0.818 50 L CB 2.154 44.183 42.059 -0.049 0.000 1.325 50 L HN 0.613 nan 8.230 nan 0.000 0.418 51 A N 1.136 123.947 122.820 -0.016 0.000 2.360 51 A HA 0.676 4.996 4.320 0.000 0.000 0.309 51 A C 0.607 178.185 177.584 -0.009 0.000 1.311 51 A CA -0.143 51.889 52.037 -0.008 0.000 0.805 51 A CB 1.272 20.269 19.000 -0.006 0.000 1.144 51 A HN 0.879 nan 8.150 nan 0.000 0.486 52 A N 1.914 124.730 122.820 -0.007 0.000 2.121 52 A HA 0.239 4.559 4.320 0.000 0.000 0.218 52 A C 1.682 179.263 177.584 -0.005 0.000 1.154 52 A CA 1.702 53.736 52.037 -0.006 0.000 0.679 52 A CB -0.131 18.867 19.000 -0.003 0.000 0.795 52 A HN 1.289 nan 8.150 nan 0.000 0.458 53 G N -0.937 107.861 108.800 -0.004 0.000 3.233 53 G HA2 0.182 4.142 3.960 0.000 0.000 0.234 53 G HA3 0.182 4.142 3.960 0.000 0.000 0.234 53 G C 0.093 174.990 174.900 -0.004 0.000 1.137 53 G CA -0.358 44.740 45.100 -0.003 0.000 0.763 53 G HN 0.318 nan 8.290 nan 0.000 0.549 54 N N 0.830 119.526 118.700 -0.006 0.000 2.515 54 N HA 0.309 5.049 4.740 0.000 0.000 0.279 54 N C -1.282 174.223 175.510 -0.008 0.000 1.164 54 N CA -2.056 50.990 53.050 -0.007 0.000 0.982 54 N CB 2.093 40.575 38.487 -0.009 0.000 1.170 54 N HN -0.153 nan 8.380 nan 0.000 0.474 55 P HA -0.115 nan 4.420 nan 0.000 0.218 55 P C -0.286 177.008 177.300 -0.010 0.000 1.149 55 P CA 1.237 64.332 63.100 -0.008 0.000 0.817 55 P CB 0.508 32.203 31.700 -0.007 0.000 0.785 56 E N 0.305 120.497 120.200 -0.013 0.000 2.346 56 E HA 0.174 4.524 4.350 0.000 0.000 0.239 56 E C -1.681 174.908 176.600 -0.020 0.000 0.943 56 E CA -2.166 54.224 56.400 -0.016 0.000 0.751 56 E CB 1.193 30.882 29.700 -0.018 0.000 1.241 56 E HN 0.011 nan 8.360 nan 0.000 0.423 57 P HA -0.040 nan 4.420 nan 0.000 0.223 57 P C 0.244 177.525 177.300 -0.032 0.000 1.151 57 P CA 0.284 63.370 63.100 -0.022 0.000 0.787 57 P CB 0.119 31.808 31.700 -0.020 0.000 0.788 58 A N 0.111 122.907 122.820 -0.040 0.000 2.488 58 A HA 0.230 4.550 4.320 0.000 0.000 0.249 58 A C 1.332 178.882 177.584 -0.058 0.000 1.083 58 A CA -0.022 51.981 52.037 -0.057 0.000 0.768 58 A CB 0.202 19.165 19.000 -0.062 0.000 1.017 58 A HN -0.031 nan 8.150 nan 0.000 0.496 59 V N 1.643 121.517 119.914 -0.066 0.000 2.721 59 V HA 0.538 4.658 4.120 0.000 0.000 0.236 59 V C 1.009 177.037 176.094 -0.109 0.000 1.116 59 V CA 1.466 63.730 62.300 -0.060 0.000 1.148 59 V CB -0.495 31.316 31.823 -0.022 0.000 0.886 59 V HN 1.380 nan 8.190 nan 0.000 0.490 60 A N -0.884 121.842 122.820 -0.157 0.000 2.597 60 A HA 0.666 4.986 4.320 0.000 0.000 0.292 60 A C -0.861 176.510 177.584 -0.354 0.000 1.057 60 A CA -0.265 51.580 52.037 -0.320 0.000 0.674 60 A CB 1.356 20.043 19.000 -0.522 0.000 1.278 60 A HN 0.068 nan 8.150 nan 0.000 0.416 61 T N 1.516 115.815 114.554 -0.426 0.000 2.815 61 T HA 0.586 4.936 4.350 0.000 0.000 0.289 61 T C -1.160 173.288 174.700 -0.421 0.000 1.000 61 T CA 0.102 62.024 62.100 -0.297 0.000 0.958 61 T CB 0.054 68.835 68.868 -0.145 0.000 0.944 61 T HN 0.344 nan 8.240 nan 0.000 0.442 62 F N 3.293 123.153 119.950 -0.150 0.000 2.391 62 F HA 0.389 4.916 4.527 0.000 0.000 0.359 62 F C 0.941 176.500 175.800 -0.402 0.000 1.122 62 F CA -0.926 56.878 58.000 -0.325 0.000 1.120 62 F CB 0.777 39.512 39.000 -0.440 0.000 1.142 62 F HN 0.388 nan 8.300 nan 0.000 0.483 63 N N 4.492 123.055 118.700 -0.228 0.000 2.424 63 N HA 0.282 5.022 4.740 0.000 0.000 0.271 63 N C -1.400 173.968 175.510 -0.237 0.000 0.985 63 N CA -0.349 52.612 53.050 -0.149 0.000 0.921 63 N CB 0.674 39.139 38.487 -0.037 0.000 1.149 63 N HN 0.324 nan 8.380 nan 0.000 0.492 64 F N 1.296 121.308 119.950 0.104 0.000 2.420 64 F HA 0.402 4.929 4.527 0.000 0.000 0.352 64 F C 1.524 177.355 175.800 0.053 0.000 1.108 64 F CA -0.367 57.678 58.000 0.076 0.000 1.162 64 F CB 1.271 40.307 39.000 0.061 0.000 1.118 64 F HN 0.359 nan 8.300 nan 0.000 0.510 65 G N 2.810 111.728 108.800 0.198 0.000 2.535 65 G HA2 0.395 4.355 3.960 0.000 0.000 0.303 65 G HA3 0.395 4.355 3.960 0.000 0.000 0.303 65 G C -1.973 172.996 174.900 0.115 0.000 1.237 65 G CA -1.317 43.856 45.100 0.121 0.000 0.986 65 G HN 0.413 nan 8.290 nan 0.000 0.494 66 P HA 0.032 nan 4.420 nan 0.000 0.222 66 P C 1.484 178.815 177.300 0.052 0.000 1.147 66 P CA 1.375 64.510 63.100 0.057 0.000 0.790 66 P CB 0.310 32.034 31.700 0.040 0.000 0.780 67 A N -0.783 122.072 122.820 0.058 0.000 2.251 67 A HA 0.435 4.755 4.320 0.000 0.000 0.209 67 A C 1.183 178.804 177.584 0.061 0.000 1.187 67 A CA 0.102 52.169 52.037 0.050 0.000 0.823 67 A CB -0.852 18.174 19.000 0.043 0.000 0.846 67 A HN 0.212 nan 8.150 nan 0.000 0.486 68 A N -0.347 122.528 122.820 0.091 0.000 2.477 68 A HA 0.518 4.838 4.320 0.000 0.000 0.246 68 A C 1.420 179.024 177.584 0.033 0.000 1.078 68 A CA 0.329 52.426 52.037 0.099 0.000 0.770 68 A CB 0.212 19.328 19.000 0.194 0.000 1.011 68 A HN 1.030 nan 8.150 nan 0.000 0.494 69 A N 2.100 124.928 122.820 0.014 0.000 2.016 69 A HA 0.318 4.638 4.320 0.000 0.000 0.217 69 A C 0.588 178.141 177.584 -0.053 0.000 1.162 69 A CA 1.631 53.659 52.037 -0.014 0.000 0.662 69 A CB -0.377 18.617 19.000 -0.009 0.000 0.812 69 A HN 1.014 nan 8.150 nan 0.000 0.450 70 D N -4.117 116.226 120.400 -0.094 0.000 2.692 70 D HA 0.427 5.067 4.640 0.000 0.000 0.290 70 D C -1.056 175.026 176.300 -0.364 0.000 1.281 70 D CA -0.656 53.239 54.000 -0.175 0.000 0.804 70 D CB 0.142 40.864 40.800 -0.130 0.000 1.331 70 D HN -0.168 nan 8.370 nan 0.000 0.432 71 Q N -0.324 119.161 119.800 -0.526 0.000 2.819 71 Q HA 0.356 4.696 4.340 0.000 0.000 0.392 71 Q C -0.786 174.782 176.000 -0.721 0.000 1.088 71 Q CA -0.221 54.879 55.803 -1.172 0.000 1.062 71 Q CB 0.724 28.869 28.738 -0.988 0.000 1.369 71 Q HN 0.283 nan 8.270 nan 0.000 0.434 72 R N 0.317 120.592 120.500 -0.376 0.000 2.514 72 R HA 0.864 5.205 4.340 0.000 0.000 0.301 72 R C -1.304 175.013 176.300 0.028 0.000 0.962 72 R CA -0.496 55.530 56.100 -0.123 0.000 0.882 72 R CB 1.042 31.288 30.300 -0.091 0.000 1.143 72 R HN 0.318 nan 8.270 nan 0.000 0.452 73 A N 2.384 125.156 122.820 -0.080 0.000 2.486 73 A HA 0.790 5.110 4.320 0.000 0.000 0.300 73 A C -1.666 175.747 177.584 -0.284 0.000 1.048 73 A CA -0.542 51.345 52.037 -0.250 0.000 0.696 73 A CB 1.942 20.455 19.000 -0.811 0.000 1.278 73 A HN 0.814 nan 8.150 nan 0.000 0.405 74 A N 0.687 123.416 122.820 -0.153 0.000 2.401 74 A HA 0.980 5.300 4.320 0.000 0.000 0.310 74 A C -0.214 177.379 177.584 0.015 0.000 1.075 74 A CA -0.034 51.959 52.037 -0.073 0.000 0.746 74 A CB 1.831 20.812 19.000 -0.032 0.000 1.277 74 A HN 1.771 nan 8.150 nan 0.000 0.425 75 T N -0.003 114.585 114.554 0.058 0.000 2.645 75 T HA 0.636 4.986 4.350 0.000 0.000 0.300 75 T C -1.431 173.310 174.700 0.068 0.000 1.210 75 T CA -0.618 61.545 62.100 0.105 0.000 1.034 75 T CB 1.097 70.096 68.868 0.217 0.000 1.537 75 T HN 0.730 nan 8.240 nan 0.000 0.492 76 R N 1.084 121.621 120.500 0.061 0.000 2.621 76 R HA 0.755 5.095 4.340 0.000 0.000 0.292 76 R C -0.590 175.732 176.300 0.037 0.000 0.969 76 R CA -0.789 55.335 56.100 0.040 0.000 0.887 76 R CB 1.785 32.102 30.300 0.027 0.000 1.180 76 R HN 0.720 nan 8.270 nan 0.000 0.450 77 I N -1.799 118.789 120.570 0.029 0.000 3.145 77 I HA 0.616 4.786 4.170 0.000 0.000 0.313 77 I C -0.934 175.190 176.117 0.012 0.000 1.122 77 I CA -1.529 59.784 61.300 0.022 0.000 0.987 77 I CB 2.436 40.452 38.000 0.028 0.000 1.236 77 I HN 0.392 nan 8.210 nan 0.000 0.453 78 R N 2.925 123.428 120.500 0.006 0.000 2.346 78 R HA 0.723 5.063 4.340 0.000 0.000 0.311 78 R C -1.313 174.988 176.300 0.002 0.000 0.983 78 R CA -0.579 55.522 56.100 0.003 0.000 0.880 78 R CB 1.688 31.987 30.300 -0.001 0.000 1.100 78 R HN 0.535 nan 8.270 nan 0.000 0.453 79 L N 2.101 123.325 121.223 0.002 0.000 2.356 79 L HA 0.407 4.747 4.340 0.000 0.000 0.277 79 L C 0.863 177.733 176.870 0.000 0.000 0.996 79 L CA -0.532 54.309 54.840 0.001 0.000 0.822 79 L CB 2.015 44.076 42.059 0.003 0.000 1.256 79 L HN 0.811 nan 8.230 nan 0.000 0.413 80 A N 3.367 126.186 122.820 -0.001 0.000 2.014 80 A HA -0.003 4.317 4.320 0.000 0.000 0.218 80 A C 0.624 178.208 177.584 -0.001 0.000 1.163 80 A CA 1.164 53.200 52.037 -0.002 0.000 0.652 80 A CB -0.007 18.991 19.000 -0.003 0.000 0.808 80 A HN 0.830 nan 8.150 nan 0.000 0.449 81 Q N -3.677 116.122 119.800 -0.000 0.000 2.874 81 Q HA 0.322 4.662 4.340 0.000 0.000 0.303 81 Q C -1.152 174.848 176.000 0.001 0.000 0.876 81 Q CA -0.798 55.005 55.803 0.000 0.000 0.765 81 Q CB 0.034 28.772 28.738 -0.000 0.000 1.478 81 Q HN -0.050 nan 8.270 nan 0.000 0.434 82 T N 2.343 116.897 114.554 0.001 0.000 2.905 82 T HA 0.214 4.564 4.350 0.000 0.000 0.299 82 T C -0.465 174.236 174.700 0.001 0.000 1.024 82 T CA 0.872 62.973 62.100 0.001 0.000 1.151 82 T CB -0.085 68.784 68.868 0.001 0.000 0.987 82 T HN 0.558 nan 8.240 nan 0.000 0.535 83 Q N 1.317 121.118 119.800 0.001 0.000 2.874 83 Q HA 0.386 4.726 4.340 0.000 0.000 0.303 83 Q C -2.157 173.844 176.000 0.002 0.000 0.876 83 Q CA -1.157 54.647 55.803 0.001 0.000 0.765 83 Q CB 0.951 29.689 28.738 0.000 0.000 1.478 83 Q HN 0.275 nan 8.270 nan 0.000 0.434 84 D N 0.845 121.246 120.400 0.002 0.000 2.264 84 D HA 0.461 5.101 4.640 0.000 0.000 0.250 84 D C -0.756 175.545 176.300 0.002 0.000 1.113 84 D CA -0.198 53.803 54.000 0.002 0.000 0.871 84 D CB 1.862 42.664 40.800 0.003 0.000 1.167 84 D HN 0.339 nan 8.370 nan 0.000 0.447 85 V N 3.639 123.555 119.914 0.004 0.000 2.481 85 V HA 0.415 4.535 4.120 0.000 0.000 0.286 85 V C 0.410 176.507 176.094 0.005 0.000 1.042 85 V CA -0.625 61.678 62.300 0.005 0.000 0.928 85 V CB 1.259 33.087 31.823 0.009 0.000 0.986 85 V HN 0.369 nan 8.190 nan 0.000 0.462 86 I N 3.736 124.307 120.570 0.001 0.000 2.465 86 I HA 0.739 4.909 4.170 0.000 0.000 0.291 86 I C 0.105 176.220 176.117 -0.003 0.000 1.014 86 I CA -0.540 60.760 61.300 -0.000 0.000 1.093 86 I CB 1.934 39.930 38.000 -0.007 0.000 1.267 86 I HN 0.670 nan 8.210 nan 0.000 0.431 87 A N 7.574 130.399 122.820 0.008 0.000 2.342 87 A HA 0.893 5.213 4.320 0.000 0.000 0.323 87 A C -0.968 176.629 177.584 0.023 0.000 1.125 87 A CA -0.489 51.556 52.037 0.014 0.000 0.785 87 A CB 1.003 20.022 19.000 0.032 0.000 1.221 87 A HN 0.688 nan 8.150 nan 0.000 0.463 88 L N 1.933 123.159 121.223 0.005 0.000 2.349 88 L HA 0.694 5.034 4.340 0.000 0.000 0.278 88 L C 0.154 177.171 176.870 0.245 0.000 0.996 88 L CA -0.529 54.365 54.840 0.090 0.000 0.825 88 L CB 2.014 44.069 42.059 -0.007 0.000 1.243 88 L HN 0.782 nan 8.230 nan 0.000 0.412 89 A N 3.556 126.549 122.820 0.288 0.000 2.304 89 A HA 0.552 4.872 4.320 0.000 0.000 0.314 89 A C -0.646 177.099 177.584 0.268 0.000 1.187 89 A CA -0.598 51.617 52.037 0.297 0.000 0.810 89 A CB 1.112 20.214 19.000 0.171 0.000 1.183 89 A HN 0.683 nan 8.150 nan 0.000 0.487 90 K N 3.556 124.106 120.400 0.249 0.000 2.211 90 K HA 0.518 4.838 4.320 0.000 0.000 0.275 90 K C -0.171 176.441 176.600 0.020 0.000 1.024 90 K CA -0.561 55.718 56.287 -0.013 0.000 0.887 90 K CB 0.506 32.791 32.500 -0.357 0.000 1.084 90 K HN 0.706 nan 8.250 nan 0.000 0.463 91 M N 2.301 121.896 119.600 -0.008 0.000 2.369 91 M HA 0.249 4.729 4.480 0.000 0.000 0.291 91 M C 1.268 177.560 176.300 -0.013 0.000 1.178 91 M CA -0.268 55.034 55.300 0.003 0.000 0.996 91 M CB 0.605 33.206 32.600 0.001 0.000 1.472 91 M HN 0.805 nan 8.290 nan 0.000 0.496 92 A N 0.550 123.368 122.820 -0.003 0.000 2.019 92 A HA -0.155 4.165 4.320 0.000 0.000 0.219 92 A C 1.172 178.746 177.584 -0.017 0.000 1.164 92 A CA 1.971 54.004 52.037 -0.006 0.000 0.644 92 A CB -0.890 18.110 19.000 0.000 0.000 0.805 92 A HN 0.864 nan 8.150 nan 0.000 0.449 93 D N -2.402 117.986 120.400 -0.019 0.000 2.328 93 D HA 0.278 4.918 4.640 0.000 0.000 0.226 93 D C 1.175 177.453 176.300 -0.036 0.000 1.066 93 D CA 0.902 54.889 54.000 -0.023 0.000 0.861 93 D CB -0.506 40.284 40.800 -0.016 0.000 0.912 93 D HN 0.705 nan 8.370 nan 0.000 0.521 94 G N 0.294 109.062 108.800 -0.054 0.000 2.225 94 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 94 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 94 G C 0.484 175.331 174.900 -0.089 0.000 0.988 94 G CA 0.464 45.512 45.100 -0.087 0.000 0.625 94 G HN 0.868 nan 8.290 nan 0.000 0.527 95 S N -0.679 114.990 115.700 -0.051 0.000 2.579 95 S HA 0.617 5.087 4.470 0.000 0.000 0.275 95 S C 0.015 174.598 174.600 -0.029 0.000 1.345 95 S CA 0.152 58.333 58.200 -0.032 0.000 1.031 95 S CB 2.346 65.539 63.200 -0.012 0.000 0.892 95 S HN 1.189 nan 8.310 nan 0.000 0.529 96 V N 2.280 122.197 119.914 0.005 0.000 2.638 96 V HA 0.549 4.669 4.120 0.000 0.000 0.306 96 V C -0.101 176.041 176.094 0.080 0.000 1.052 96 V CA -0.759 61.576 62.300 0.058 0.000 0.885 96 V CB 1.727 33.611 31.823 0.103 0.000 0.999 96 V HN 1.030 nan 8.190 nan 0.000 0.424 97 V N 2.025 121.996 119.914 0.096 0.000 2.612 97 V HA 0.749 4.869 4.120 0.000 0.000 0.301 97 V C -0.441 175.708 176.094 0.092 0.000 1.046 97 V CA -0.824 61.522 62.300 0.077 0.000 0.946 97 V CB 1.620 33.476 31.823 0.055 0.000 1.003 97 V HN 0.893 nan 8.190 nan 0.000 0.459 98 K N 2.577 123.017 120.400 0.067 0.000 2.270 98 K HA 0.856 5.176 4.320 0.000 0.000 0.255 98 K C -0.710 175.914 176.600 0.039 0.000 0.936 98 K CA -0.350 55.971 56.287 0.057 0.000 0.809 98 K CB 1.939 34.469 32.500 0.051 0.000 1.131 98 K HN 1.236 nan 8.250 nan 0.000 0.427 99 A N 3.286 126.126 122.820 0.033 0.000 2.435 99 A HA 0.526 4.846 4.320 0.000 0.000 0.304 99 A C -1.543 176.051 177.584 0.017 0.000 1.064 99 A CA -0.646 51.405 52.037 0.022 0.000 0.727 99 A CB 1.912 20.924 19.000 0.020 0.000 1.284 99 A HN 0.722 nan 8.150 nan 0.000 0.415 100 Q N -0.104 119.704 119.800 0.013 0.000 2.379 100 Q HA 0.689 5.029 4.340 0.000 0.000 0.278 100 Q C -1.388 174.617 176.000 0.008 0.000 1.068 100 Q CA -0.408 55.401 55.803 0.010 0.000 0.816 100 Q CB 2.553 31.297 28.738 0.010 0.000 1.387 100 Q HN 0.841 nan 8.270 nan 0.000 0.413 101 T N 0.762 115.320 114.554 0.006 0.000 2.894 101 T HA 0.472 4.822 4.350 0.000 0.000 0.309 101 T C -1.288 173.415 174.700 0.005 0.000 1.208 101 T CA -0.268 61.835 62.100 0.005 0.000 1.016 101 T CB 1.807 70.678 68.868 0.005 0.000 1.192 101 T HN 0.531 nan 8.240 nan 0.000 0.491 102 T N 2.813 117.369 114.554 0.004 0.000 2.806 102 T HA 0.578 4.928 4.350 0.000 0.000 0.290 102 T C -0.462 174.240 174.700 0.003 0.000 0.966 102 T CA -0.419 61.683 62.100 0.003 0.000 1.060 102 T CB 0.911 69.781 68.868 0.003 0.000 0.927 102 T HN 0.433 nan 8.240 nan 0.000 0.485 103 V N 4.581 124.497 119.914 0.003 0.000 2.409 103 V HA 0.345 4.465 4.120 0.000 0.000 0.291 103 V C 0.146 176.241 176.094 0.003 0.000 1.020 103 V CA -1.029 61.273 62.300 0.003 0.000 0.848 103 V CB 1.498 33.324 31.823 0.004 0.000 0.990 103 V HN 0.753 nan 8.190 nan 0.000 0.430 104 K N 3.225 123.626 120.400 0.002 0.000 2.249 104 K HA 0.629 4.949 4.320 0.000 0.000 0.280 104 K C -0.863 175.738 176.600 0.002 0.000 1.033 104 K CA -0.344 55.944 56.287 0.002 0.000 0.946 104 K CB 1.673 34.174 32.500 0.002 0.000 1.005 104 K HN 0.448 nan 8.250 nan 0.000 0.469 105 V N 2.408 122.323 119.914 0.002 0.000 2.540 105 V HA 0.100 4.220 4.120 0.000 0.000 0.302 105 V C 1.066 177.161 176.094 0.001 0.000 1.035 105 V CA -0.566 61.735 62.300 0.002 0.000 0.873 105 V CB 1.560 33.384 31.823 0.002 0.000 0.992 105 V HN 1.051 nan 8.190 nan 0.000 0.428 106 T N 1.915 116.470 114.554 0.001 0.000 2.983 106 T HA 0.269 4.619 4.350 0.000 0.000 0.250 106 T C 0.591 175.292 174.700 0.001 0.000 1.037 106 T CA 0.556 62.657 62.100 0.001 0.000 1.142 106 T CB 0.277 69.146 68.868 0.001 0.000 0.876 106 T HN 0.269 nan 8.240 nan 0.000 0.455 107 I N 2.623 123.193 120.570 0.001 0.000 2.382 107 I HA 0.490 4.660 4.170 0.000 0.000 0.286 107 I C 0.865 176.982 176.117 0.001 0.000 1.002 107 I CA -0.918 60.382 61.300 0.001 0.000 1.135 107 I CB 0.836 38.836 38.000 0.001 0.000 1.288 107 I HN 0.322 nan 8.210 nan 0.000 0.448 108 G N 3.573 112.373 108.800 0.000 0.000 2.442 108 G HA2 0.377 4.337 3.960 0.000 0.000 0.249 108 G HA3 0.377 4.337 3.960 0.000 0.000 0.249 108 G C 0.722 175.622 174.900 -0.000 0.000 1.263 108 G CA -0.264 44.836 45.100 0.000 0.000 0.846 108 G HN 0.846 nan 8.290 nan 0.000 0.555 109 G N -0.572 108.228 108.800 -0.000 0.000 3.393 109 G HA2 0.329 4.289 3.960 0.000 0.000 0.255 109 G HA3 0.329 4.289 3.960 0.000 0.000 0.255 109 G C 0.293 175.192 174.900 -0.002 0.000 1.097 109 G CA 0.035 45.135 45.100 -0.000 0.000 0.780 109 G HN 0.680 nan 8.290 nan 0.000 0.540 110 C N 0.000 119.299 119.300 -0.002 0.000 2.653 110 C HA 0.000 4.460 4.460 0.000 0.000 0.325 110 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 110 C CB 0.000 27.737 27.740 -0.005 0.000 2.134 110 C HN 0.000 nan 8.230 nan 0.000 0.568