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 2ox5_1_B DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIXLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK XADGSVVKAQ DATA SEQUENCE TTVKVTIGGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXS 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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 T N 1.107 115.663 114.554 0.003 0.000 2.821 2 T HA -0.029 4.321 4.350 0.000 0.000 0.267 2 T C 1.865 176.566 174.700 0.002 0.000 1.046 2 T CA 1.536 63.637 62.100 0.001 0.000 1.139 2 T CB -0.391 68.475 68.868 -0.002 0.000 0.871 2 T HN 0.516 nan 8.240 nan 0.000 0.454 3 V N 2.286 122.200 119.914 0.000 0.000 2.287 3 V HA -0.200 3.920 4.120 0.000 0.000 0.248 3 V C 2.338 178.437 176.094 0.009 0.000 1.053 3 V CA 1.842 64.142 62.300 -0.000 0.000 1.027 3 V CB -0.521 31.301 31.823 -0.001 0.000 0.646 3 V HN 0.456 nan 8.190 nan 0.000 0.447 4 D N -0.704 119.703 120.400 0.012 0.000 2.144 4 D HA -0.176 4.464 4.640 0.000 0.000 0.200 4 D C 2.132 178.447 176.300 0.025 0.000 0.978 4 D CA 1.300 55.312 54.000 0.020 0.000 0.833 4 D CB -0.108 40.703 40.800 0.017 0.000 0.961 4 D HN 0.580 nan 8.370 nan 0.000 0.470 5 E N 0.381 120.592 120.200 0.020 0.000 2.051 5 E HA -0.124 4.226 4.350 0.000 0.000 0.192 5 E C 2.354 178.973 176.600 0.032 0.000 0.991 5 E CA 0.500 56.914 56.400 0.023 0.000 0.799 5 E CB -0.036 29.673 29.700 0.015 0.000 0.748 5 E HN 0.180 nan 8.360 nan 0.000 0.449 6 L N 0.330 121.567 121.223 0.024 0.000 2.042 6 L HA -0.201 4.139 4.340 0.000 0.000 0.210 6 L C 2.671 179.579 176.870 0.064 0.000 1.076 6 L CA 1.592 56.448 54.840 0.027 0.000 0.749 6 L CB -0.630 41.424 42.059 -0.008 0.000 0.893 6 L HN 0.231 nan 8.230 nan 0.000 0.432 7 T N -0.082 114.506 114.554 0.057 0.000 2.684 7 T HA -0.221 4.129 4.350 0.000 0.000 0.267 7 T C 1.964 176.745 174.700 0.135 0.000 1.036 7 T CA 1.512 63.673 62.100 0.101 0.000 1.148 7 T CB -0.295 68.614 68.868 0.068 0.000 0.863 7 T HN 0.468 nan 8.240 nan 0.000 0.436 8 A N 1.209 124.081 122.820 0.086 0.000 1.969 8 A HA 0.255 4.575 4.320 0.000 0.000 0.218 8 A C 2.622 180.252 177.584 0.077 0.000 1.169 8 A CA 1.649 53.728 52.037 0.071 0.000 0.635 8 A CB -0.972 18.055 19.000 0.045 0.000 0.810 8 A HN 0.504 nan 8.150 nan 0.000 0.445 9 A N -1.205 121.669 122.820 0.090 0.000 1.902 9 A HA -0.057 4.263 4.320 0.000 0.000 0.217 9 A C 1.997 179.665 177.584 0.141 0.000 1.181 9 A CA 1.597 53.690 52.037 0.093 0.000 0.623 9 A CB -0.669 18.381 19.000 0.084 0.000 0.818 9 A HN 0.592 nan 8.150 nan 0.000 0.443 10 F N 1.569 121.525 119.950 0.010 0.000 2.234 10 F HA -0.098 4.429 4.527 0.000 0.000 0.299 10 F C 2.550 178.360 175.800 0.017 0.000 1.087 10 F CA 2.074 60.083 58.000 0.015 0.000 1.340 10 F CB -0.258 38.754 39.000 0.020 0.000 1.031 10 F HN 0.326 nan 8.300 nan 0.000 0.500 11 T N -3.196 111.396 114.554 0.064 0.000 3.081 11 T HA 0.291 4.641 4.350 0.000 0.000 0.250 11 T C 1.631 176.307 174.700 -0.040 0.000 1.100 11 T CA 0.503 62.584 62.100 -0.031 0.000 1.038 11 T CB -0.304 68.587 68.868 0.038 0.000 0.962 11 T HN 0.550 nan 8.240 nan 0.000 0.516 12 G N 0.652 109.442 108.800 -0.016 0.000 2.160 12 G HA2 0.113 4.073 3.960 0.000 0.000 0.251 12 G HA3 0.113 4.073 3.960 0.000 0.000 0.251 12 G C 1.100 176.000 174.900 0.000 0.000 1.008 12 G CA 0.459 45.551 45.100 -0.013 0.000 0.724 12 G HN 1.772 nan 8.290 nan 0.000 0.514 13 G N -1.854 106.955 108.800 0.014 0.000 2.213 13 G HA2 0.215 4.175 3.960 0.000 0.000 0.236 13 G HA3 0.215 4.175 3.960 0.000 0.000 0.236 13 G C 0.924 175.832 174.900 0.014 0.000 0.991 13 G CA 1.128 46.237 45.100 0.015 0.000 0.629 13 G HN 2.285 nan 8.290 nan 0.000 0.517 14 A N 0.534 123.360 122.820 0.009 0.000 2.351 14 A HA 0.851 5.171 4.320 0.000 0.000 0.257 14 A C 1.058 178.654 177.584 0.020 0.000 1.087 14 A CA 1.020 53.062 52.037 0.009 0.000 0.798 14 A CB 0.422 19.421 19.000 -0.001 0.000 1.033 14 A HN 2.116 nan 8.150 nan 0.000 0.488 15 A N 1.340 124.171 122.820 0.019 0.000 2.483 15 A HA 0.498 4.818 4.320 0.000 0.000 0.238 15 A C 1.038 178.641 177.584 0.030 0.000 1.070 15 A CA 0.471 52.523 52.037 0.025 0.000 0.770 15 A CB -0.513 18.499 19.000 0.019 0.000 1.008 15 A HN 1.608 nan 8.150 nan 0.000 0.497 16 T N 0.106 114.685 114.554 0.041 0.000 2.828 16 T HA 0.568 4.918 4.350 0.000 0.000 0.290 16 T C 0.641 175.362 174.700 0.036 0.000 1.019 16 T CA -0.070 62.060 62.100 0.049 0.000 1.031 16 T CB 1.270 70.177 68.868 0.066 0.000 1.001 16 T HN 1.162 nan 8.240 nan 0.000 0.531 17 G N 0.105 108.927 108.800 0.036 0.000 2.990 17 G HA2 0.711 4.671 3.960 0.000 0.000 0.208 17 G HA3 0.711 4.671 3.960 0.000 0.000 0.208 17 G C -0.825 174.093 174.900 0.030 0.000 1.334 17 G CA -0.953 44.163 45.100 0.027 0.000 1.024 17 G HN 1.087 nan 8.290 nan 0.000 0.574 18 E N -2.681 117.533 120.200 0.023 0.000 2.458 18 E HA 0.568 4.918 4.350 0.000 0.000 0.278 18 E C -0.343 176.267 176.600 0.017 0.000 1.004 18 E CA -0.708 55.706 56.400 0.023 0.000 0.823 18 E CB 1.555 31.266 29.700 0.019 0.000 1.396 18 E HN 1.994 nan 8.360 nan 0.000 0.463 19 G N -1.092 107.717 108.800 0.015 0.000 2.785 19 G HA2 0.321 4.281 3.960 0.000 0.000 0.686 19 G HA3 0.321 4.281 3.960 0.000 0.000 0.686 19 G C 0.679 175.584 174.900 0.009 0.000 1.155 19 G CA 0.138 45.243 45.100 0.009 0.000 0.760 19 G HN 1.820 nan 8.290 nan 0.000 0.624 20 G N -1.326 107.475 108.800 0.003 0.000 2.143 20 G HA2 0.154 4.114 3.960 0.000 0.000 0.249 20 G HA3 0.154 4.114 3.960 0.000 0.000 0.249 20 G C 0.262 175.160 174.900 -0.002 0.000 0.981 20 G CA 0.958 46.057 45.100 -0.003 0.000 0.665 20 G HN 2.233 nan 8.290 nan 0.000 0.528 21 L N 1.525 122.750 121.223 0.004 0.000 2.376 21 L HA 0.789 5.129 4.340 0.000 0.000 0.275 21 L C -0.029 176.841 176.870 -0.000 0.000 0.987 21 L CA -0.610 54.234 54.840 0.007 0.000 0.828 21 L CB 1.832 43.907 42.059 0.027 0.000 1.249 21 L HN 0.057 nan 8.230 nan 0.000 0.409 22 T N 6.248 120.796 114.554 -0.011 0.000 2.744 22 T HA 0.519 4.869 4.350 0.000 0.000 0.291 22 T C -0.620 174.072 174.700 -0.013 0.000 0.957 22 T CA -0.111 61.981 62.100 -0.013 0.000 1.002 22 T CB 0.797 69.652 68.868 -0.021 0.000 0.919 22 T HN 0.508 nan 8.240 nan 0.000 0.468 23 L N 4.248 125.467 121.223 -0.007 0.000 2.305 23 L HA 0.579 4.919 4.340 0.000 0.000 0.284 23 L C -0.371 176.494 176.870 -0.008 0.000 1.013 23 L CA 0.023 54.859 54.840 -0.007 0.000 0.819 23 L CB 1.311 43.371 42.059 0.002 0.000 1.227 23 L HN 0.537 nan 8.230 nan 0.000 0.417 24 T N 4.951 119.498 114.554 -0.012 0.000 2.770 24 T HA 0.890 5.240 4.350 0.000 0.000 0.283 24 T C -0.443 174.254 174.700 -0.007 0.000 0.988 24 T CA -0.271 61.823 62.100 -0.010 0.000 0.957 24 T CB 1.275 70.134 68.868 -0.015 0.000 0.930 24 T HN 0.855 nan 8.240 nan 0.000 0.443 25 A N 4.453 127.271 122.820 -0.003 0.000 2.572 25 A HA 0.906 5.226 4.320 0.000 0.000 0.295 25 A C -2.792 174.793 177.584 0.000 0.000 1.072 25 A CA -1.674 50.363 52.037 0.000 0.000 0.691 25 A CB 0.847 19.849 19.000 0.003 0.000 1.291 25 A HN 0.578 nan 8.150 nan 0.000 0.404 26 P HA 0.159 nan 4.420 nan 0.000 0.272 26 P C 0.461 177.762 177.300 0.001 0.000 1.223 26 P CA -0.031 63.070 63.100 0.001 0.000 0.784 26 P CB 0.949 32.650 31.700 0.002 0.000 0.923 27 E N 1.081 121.281 120.200 0.001 0.000 2.077 27 E HA -0.087 4.263 4.350 0.000 0.000 0.193 27 E C 0.058 176.659 176.600 0.001 0.000 0.989 27 E CA 0.916 57.316 56.400 0.001 0.000 0.800 27 E CB 0.040 29.741 29.700 0.001 0.000 0.746 27 E HN 0.443 nan 8.360 nan 0.000 0.452 28 I N 0.663 121.234 120.570 0.001 0.000 2.468 28 I HA 0.324 4.494 4.170 0.000 0.000 0.285 28 I C -0.942 175.176 176.117 0.002 0.000 1.039 28 I CA -0.823 60.478 61.300 0.002 0.000 1.074 28 I CB 2.006 40.007 38.000 0.001 0.000 1.228 28 I HN -0.029 nan 8.210 nan 0.000 0.436 29 A N 6.113 128.934 122.820 0.002 0.000 2.260 29 A HA 0.399 4.720 4.320 0.000 0.000 0.312 29 A C 1.210 178.795 177.584 0.002 0.000 1.321 29 A CA -0.593 51.446 52.037 0.003 0.000 0.928 29 A CB 0.281 19.284 19.000 0.004 0.000 1.158 29 A HN 0.788 nan 8.150 nan 0.000 0.542 30 E N 2.505 122.706 120.200 0.002 0.000 2.058 30 E HA -0.175 4.175 4.350 0.000 0.000 0.194 30 E C 0.152 176.753 176.600 0.002 0.000 0.997 30 E CA 1.047 57.448 56.400 0.002 0.000 0.801 30 E CB -0.184 29.517 29.700 0.002 0.000 0.746 30 E HN 0.538 nan 8.360 nan 0.000 0.450 31 N N 0.634 119.335 118.700 0.003 0.000 2.518 31 N HA 0.193 4.933 4.740 0.000 0.000 0.254 31 N C 0.458 175.970 175.510 0.003 0.000 0.979 31 N CA 0.190 53.241 53.050 0.003 0.000 0.930 31 N CB 1.413 39.901 38.487 0.003 0.000 1.152 31 N HN 0.124 nan 8.380 nan 0.000 0.505 32 G N 2.440 111.241 108.800 0.003 0.000 2.679 32 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 32 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 32 G C 1.123 176.025 174.900 0.003 0.000 1.137 32 G CA 0.124 45.225 45.100 0.003 0.000 0.787 32 G HN 0.574 nan 8.290 nan 0.000 0.534 33 N N -0.056 118.646 118.700 0.003 0.000 2.459 33 N HA -0.054 4.686 4.740 0.000 0.000 0.181 33 N C 0.452 175.965 175.510 0.005 0.000 1.046 33 N CA 0.996 54.048 53.050 0.003 0.000 0.904 33 N CB 0.293 38.782 38.487 0.002 0.000 0.964 33 N HN 0.246 nan 8.380 nan 0.000 0.444 34 T N 0.850 115.407 114.554 0.006 0.000 3.233 34 T HA 0.270 4.620 4.350 0.000 0.000 0.324 34 T C -1.419 173.286 174.700 0.009 0.000 0.992 34 T CA -0.386 61.719 62.100 0.008 0.000 1.414 34 T CB -0.222 68.651 68.868 0.008 0.000 0.935 34 T HN -0.299 nan 8.240 nan 0.000 0.544 35 V N 7.320 127.241 119.914 0.011 0.000 2.347 35 V HA 0.537 4.657 4.120 0.000 0.000 0.280 35 V C -2.074 174.028 176.094 0.015 0.000 1.021 35 V CA -2.004 60.303 62.300 0.011 0.000 0.847 35 V CB 1.493 33.322 31.823 0.010 0.000 0.990 35 V HN 0.599 nan 8.190 nan 0.000 0.444 36 P HA 0.332 nan 4.420 nan 0.000 0.276 36 P C -1.021 176.285 177.300 0.010 0.000 1.235 36 P CA 0.028 63.136 63.100 0.012 0.000 0.772 36 P CB 1.142 32.847 31.700 0.008 0.000 0.871 37 I N 2.010 122.587 120.570 0.012 0.000 2.582 37 I HA 0.412 4.582 4.170 0.000 0.000 0.292 37 I C 0.190 176.297 176.117 -0.016 0.000 1.066 37 I CA -0.725 60.578 61.300 0.005 0.000 1.053 37 I CB 2.302 40.315 38.000 0.022 0.000 1.241 37 I HN 0.407 nan 8.210 nan 0.000 0.421 38 E N 4.849 125.031 120.200 -0.030 0.000 2.248 38 E HA 0.674 5.024 4.350 0.000 0.000 0.267 38 E C -1.524 175.036 176.600 -0.068 0.000 0.877 38 E CA -0.650 55.714 56.400 -0.059 0.000 0.759 38 E CB 2.885 32.558 29.700 -0.044 0.000 1.182 38 E HN 0.462 nan 8.360 nan 0.000 0.418 39 V N 1.113 120.961 119.914 -0.111 0.000 2.604 39 V HA 0.712 4.832 4.120 0.000 0.000 0.305 39 V C -1.085 174.963 176.094 -0.076 0.000 1.043 39 V CA -0.856 61.396 62.300 -0.081 0.000 0.888 39 V CB 1.408 33.184 31.823 -0.078 0.000 0.995 39 V HN 0.706 nan 8.190 nan 0.000 0.429 40 K N 2.964 123.330 120.400 -0.057 0.000 2.482 40 K HA 0.905 5.225 4.320 0.000 0.000 0.251 40 K C -0.988 175.572 176.600 -0.066 0.000 0.936 40 K CA -0.627 55.611 56.287 -0.080 0.000 0.791 40 K CB 2.537 34.988 32.500 -0.080 0.000 1.213 40 K HN 1.270 nan 8.250 nan 0.000 0.428 41 A N 3.513 126.273 122.820 -0.099 0.000 2.679 41 A HA 0.415 4.735 4.320 0.000 0.000 0.288 41 A C -2.836 174.684 177.584 -0.107 0.000 1.160 41 A CA -1.433 50.565 52.037 -0.064 0.000 0.763 41 A CB 0.737 19.738 19.000 0.001 0.000 1.270 41 A HN 0.485 nan 8.150 nan 0.000 0.417 42 P HA 0.323 nan 4.420 nan 0.000 0.263 42 P C 1.199 178.452 177.300 -0.079 0.000 1.195 42 P CA 1.983 65.022 63.100 -0.102 0.000 0.762 42 P CB 0.857 32.515 31.700 -0.069 0.000 0.799 43 G N 2.162 110.905 108.800 -0.095 0.000 2.179 43 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 43 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 43 G C 0.449 175.333 174.900 -0.026 0.000 0.977 43 G CA -0.027 45.041 45.100 -0.053 0.000 0.641 43 G HN 0.855 nan 8.290 nan 0.000 0.533 44 A N 0.182 122.981 122.820 -0.036 0.000 2.520 44 A HA 0.600 4.920 4.320 0.000 0.000 0.245 44 A C 1.831 179.500 177.584 0.142 0.000 1.072 44 A CA 0.806 52.880 52.037 0.061 0.000 0.761 44 A CB 0.604 19.668 19.000 0.106 0.000 1.004 44 A HN 1.630 nan 8.150 nan 0.000 0.499 45 V N -0.026 119.987 119.914 0.164 0.000 2.719 45 V HA 0.443 4.563 4.120 0.000 0.000 0.252 45 V C 0.858 177.151 176.094 0.332 0.000 1.065 45 V CA 1.257 63.680 62.300 0.205 0.000 1.086 45 V CB -1.380 30.506 31.823 0.106 0.000 0.700 45 V HN 1.748 nan 8.190 nan 0.000 0.467 46 A N -0.697 122.343 122.820 0.367 0.000 2.589 46 A HA 0.838 5.158 4.320 0.000 0.000 0.296 46 A C -1.062 176.824 177.584 0.504 0.000 1.062 46 A CA -0.592 51.688 52.037 0.406 0.000 0.686 46 A CB 1.614 20.833 19.000 0.364 0.000 1.282 46 A HN 0.261 nan 8.150 nan 0.000 0.404 50 L N 3.566 124.768 121.223 -0.034 0.000 2.370 50 L HA 0.966 5.306 4.340 0.000 0.000 0.266 50 L C -0.257 176.604 176.870 -0.014 0.000 1.002 50 L CA -0.863 53.957 54.840 -0.034 0.000 0.818 50 L CB 2.138 44.173 42.059 -0.041 0.000 1.325 50 L HN 0.753 nan 8.230 nan 0.000 0.418 51 A N 1.191 124.004 122.820 -0.013 0.000 2.399 51 A HA 0.664 4.984 4.320 0.000 0.000 0.327 51 A C 0.684 178.264 177.584 -0.007 0.000 1.367 51 A CA -0.116 51.917 52.037 -0.006 0.000 0.842 51 A CB 1.180 20.178 19.000 -0.004 0.000 1.142 51 A HN 0.885 nan 8.150 nan 0.000 0.495 52 A N 1.901 124.718 122.820 -0.004 0.000 2.070 52 A HA 0.182 4.502 4.320 0.000 0.000 0.220 52 A C 1.716 179.299 177.584 -0.003 0.000 1.159 52 A CA 1.809 53.844 52.037 -0.004 0.000 0.656 52 A CB -0.162 18.837 19.000 -0.001 0.000 0.800 52 A HN 1.288 nan 8.150 nan 0.000 0.453 53 G N -0.938 107.861 108.800 -0.002 0.000 3.337 53 G HA2 0.204 4.164 3.960 0.000 0.000 0.246 53 G HA3 0.204 4.164 3.960 0.000 0.000 0.246 53 G C 0.034 174.932 174.900 -0.003 0.000 1.131 53 G CA -0.377 44.721 45.100 -0.002 0.000 0.773 53 G HN 0.318 nan 8.290 nan 0.000 0.544 54 N N 0.682 119.379 118.700 -0.004 0.000 2.509 54 N HA 0.335 5.075 4.740 0.000 0.000 0.287 54 N C -1.566 173.940 175.510 -0.006 0.000 1.121 54 N CA -2.006 51.041 53.050 -0.005 0.000 0.977 54 N CB 1.926 40.409 38.487 -0.007 0.000 1.167 54 N HN -0.205 nan 8.380 nan 0.000 0.476 55 P HA -0.119 nan 4.420 nan 0.000 0.216 55 P C -0.341 176.954 177.300 -0.008 0.000 1.150 55 P CA 1.275 64.371 63.100 -0.007 0.000 0.837 55 P CB 0.406 32.102 31.700 -0.006 0.000 0.786 56 E N -0.512 119.681 120.200 -0.011 0.000 2.255 56 E HA 0.134 4.484 4.350 0.000 0.000 0.245 56 E C -1.680 174.910 176.600 -0.017 0.000 0.909 56 E CA -2.147 54.244 56.400 -0.014 0.000 0.747 56 E CB 0.998 30.688 29.700 -0.016 0.000 1.215 56 E HN 0.036 nan 8.360 nan 0.000 0.424 57 P HA -0.067 nan 4.420 nan 0.000 0.220 57 P C 0.275 177.558 177.300 -0.028 0.000 1.148 57 P CA 0.343 63.432 63.100 -0.019 0.000 0.803 57 P CB 0.098 31.788 31.700 -0.016 0.000 0.782 58 A N 0.097 122.896 122.820 -0.035 0.000 2.520 58 A HA 0.217 4.537 4.320 0.000 0.000 0.245 58 A C 1.360 178.913 177.584 -0.050 0.000 1.072 58 A CA -0.015 51.992 52.037 -0.052 0.000 0.761 58 A CB 0.160 19.126 19.000 -0.058 0.000 1.004 58 A HN -0.024 nan 8.150 nan 0.000 0.499 59 V N 1.719 121.599 119.914 -0.056 0.000 2.721 59 V HA 0.544 4.664 4.120 0.000 0.000 0.236 59 V C 1.003 177.042 176.094 -0.092 0.000 1.116 59 V CA 1.455 63.726 62.300 -0.048 0.000 1.148 59 V CB -0.554 31.264 31.823 -0.010 0.000 0.886 59 V HN 1.423 nan 8.190 nan 0.000 0.490 60 A N -0.823 121.918 122.820 -0.131 0.000 2.599 60 A HA 0.649 4.969 4.320 0.000 0.000 0.294 60 A C -0.823 176.567 177.584 -0.324 0.000 1.055 60 A CA -0.265 51.601 52.037 -0.285 0.000 0.683 60 A CB 1.301 20.042 19.000 -0.431 0.000 1.278 60 A HN 0.087 nan 8.150 nan 0.000 0.412 61 T N 1.677 115.982 114.554 -0.415 0.000 2.815 61 T HA 0.595 4.945 4.350 0.000 0.000 0.289 61 T C -1.121 173.327 174.700 -0.420 0.000 1.000 61 T CA 0.079 62.003 62.100 -0.293 0.000 0.958 61 T CB 0.080 68.852 68.868 -0.160 0.000 0.944 61 T HN 0.346 nan 8.240 nan 0.000 0.442 62 F N 3.203 123.058 119.950 -0.158 0.000 2.391 62 F HA 0.392 4.919 4.527 0.000 0.000 0.359 62 F C 0.927 176.477 175.800 -0.417 0.000 1.122 62 F CA -0.944 56.855 58.000 -0.336 0.000 1.120 62 F CB 0.813 39.544 39.000 -0.448 0.000 1.142 62 F HN 0.396 nan 8.300 nan 0.000 0.483 63 N N 4.390 122.938 118.700 -0.253 0.000 2.424 63 N HA 0.291 5.031 4.740 0.000 0.000 0.271 63 N C -1.457 173.897 175.510 -0.260 0.000 0.985 63 N CA -0.363 52.588 53.050 -0.164 0.000 0.921 63 N CB 0.719 39.182 38.487 -0.040 0.000 1.149 63 N HN 0.312 nan 8.380 nan 0.000 0.492 64 F N 1.404 121.418 119.950 0.107 0.000 2.411 64 F HA 0.392 4.919 4.527 0.000 0.000 0.355 64 F C 1.508 177.341 175.800 0.055 0.000 1.117 64 F CA -0.429 57.618 58.000 0.079 0.000 1.139 64 F CB 1.188 40.227 39.000 0.066 0.000 1.120 64 F HN 0.342 nan 8.300 nan 0.000 0.493 65 G N 2.831 111.742 108.800 0.184 0.000 2.537 65 G HA2 0.383 4.343 3.960 0.000 0.000 0.297 65 G HA3 0.383 4.343 3.960 0.000 0.000 0.297 65 G C -1.893 173.077 174.900 0.116 0.000 1.310 65 G CA -1.255 43.917 45.100 0.120 0.000 1.027 65 G HN 0.416 nan 8.290 nan 0.000 0.505 66 P HA 0.037 nan 4.420 nan 0.000 0.222 66 P C 1.540 178.873 177.300 0.054 0.000 1.147 66 P CA 1.360 64.495 63.100 0.058 0.000 0.790 66 P CB 0.271 31.996 31.700 0.041 0.000 0.780 67 A N -0.616 122.240 122.820 0.060 0.000 2.238 67 A HA 0.389 4.709 4.320 0.000 0.000 0.208 67 A C 1.225 178.848 177.584 0.065 0.000 1.177 67 A CA 0.187 52.256 52.037 0.052 0.000 0.804 67 A CB -0.953 18.075 19.000 0.045 0.000 0.823 67 A HN 0.223 nan 8.150 nan 0.000 0.482 68 A N -0.384 122.493 122.820 0.095 0.000 2.488 68 A HA 0.522 4.842 4.320 0.000 0.000 0.249 68 A C 1.415 179.025 177.584 0.043 0.000 1.083 68 A CA 0.325 52.427 52.037 0.108 0.000 0.768 68 A CB 0.212 19.336 19.000 0.207 0.000 1.017 68 A HN 1.007 nan 8.150 nan 0.000 0.496 69 A N 2.201 125.035 122.820 0.023 0.000 1.970 69 A HA 0.310 4.630 4.320 0.000 0.000 0.216 69 A C 0.628 178.188 177.584 -0.040 0.000 1.170 69 A CA 1.642 53.676 52.037 -0.005 0.000 0.645 69 A CB -0.361 18.638 19.000 -0.002 0.000 0.816 69 A HN 0.995 nan 8.150 nan 0.000 0.447 70 D N -3.999 116.357 120.400 -0.073 0.000 2.692 70 D HA 0.443 5.083 4.640 0.000 0.000 0.303 70 D C -1.007 175.097 176.300 -0.326 0.000 1.278 70 D CA -0.668 53.240 54.000 -0.154 0.000 0.852 70 D CB 0.183 40.912 40.800 -0.119 0.000 1.375 70 D HN -0.164 nan 8.370 nan 0.000 0.453 71 Q N -0.361 119.142 119.800 -0.496 0.000 2.819 71 Q HA 0.351 4.691 4.340 0.000 0.000 0.392 71 Q C -0.811 174.776 176.000 -0.688 0.000 1.088 71 Q CA -0.236 54.903 55.803 -1.106 0.000 1.062 71 Q CB 0.669 28.817 28.738 -0.982 0.000 1.369 71 Q HN 0.293 nan 8.270 nan 0.000 0.434 72 R N 0.232 120.527 120.500 -0.342 0.000 2.562 72 R HA 0.872 5.212 4.340 0.000 0.000 0.298 72 R C -1.415 174.906 176.300 0.035 0.000 0.961 72 R CA -0.569 55.463 56.100 -0.114 0.000 0.881 72 R CB 1.133 31.381 30.300 -0.086 0.000 1.159 72 R HN 0.295 nan 8.270 nan 0.000 0.450 73 A N 2.432 125.210 122.820 -0.071 0.000 2.455 73 A HA 0.787 5.107 4.320 0.000 0.000 0.300 73 A C -1.635 175.786 177.584 -0.272 0.000 1.040 73 A CA -0.533 51.364 52.037 -0.233 0.000 0.697 73 A CB 1.922 20.462 19.000 -0.766 0.000 1.265 73 A HN 0.827 nan 8.150 nan 0.000 0.407 74 A N 0.906 123.638 122.820 -0.146 0.000 2.401 74 A HA 0.972 5.292 4.320 0.000 0.000 0.310 74 A C -0.196 177.394 177.584 0.009 0.000 1.075 74 A CA -0.066 51.925 52.037 -0.076 0.000 0.746 74 A CB 1.816 20.796 19.000 -0.033 0.000 1.277 74 A HN 1.664 nan 8.150 nan 0.000 0.425 75 T N 0.143 114.724 114.554 0.045 0.000 2.671 75 T HA 0.633 4.983 4.350 0.000 0.000 0.300 75 T C -1.367 173.370 174.700 0.062 0.000 1.238 75 T CA -0.606 61.552 62.100 0.096 0.000 1.020 75 T CB 1.121 70.115 68.868 0.210 0.000 1.503 75 T HN 0.710 nan 8.240 nan 0.000 0.497 76 R N 1.141 121.676 120.500 0.058 0.000 2.621 76 R HA 0.730 5.070 4.340 0.000 0.000 0.292 76 R C -0.575 175.747 176.300 0.037 0.000 0.969 76 R CA -0.743 55.380 56.100 0.038 0.000 0.887 76 R CB 1.706 32.022 30.300 0.027 0.000 1.180 76 R HN 0.698 nan 8.270 nan 0.000 0.450 77 I N -1.590 118.998 120.570 0.030 0.000 3.108 77 I HA 0.628 4.798 4.170 0.000 0.000 0.312 77 I C -0.898 175.227 176.117 0.013 0.000 1.095 77 I CA -1.528 59.786 61.300 0.023 0.000 1.000 77 I CB 2.334 40.351 38.000 0.029 0.000 1.229 77 I HN 0.383 nan 8.210 nan 0.000 0.454 78 R N 2.931 123.436 120.500 0.008 0.000 2.346 78 R HA 0.725 5.065 4.340 0.000 0.000 0.311 78 R C -1.337 174.964 176.300 0.003 0.000 0.983 78 R CA -0.553 55.550 56.100 0.004 0.000 0.880 78 R CB 1.711 32.011 30.300 0.000 0.000 1.100 78 R HN 0.535 nan 8.270 nan 0.000 0.453 79 L N 2.113 123.338 121.223 0.003 0.000 2.349 79 L HA 0.412 4.752 4.340 0.000 0.000 0.278 79 L C 0.881 177.752 176.870 0.001 0.000 0.996 79 L CA -0.554 54.287 54.840 0.002 0.000 0.825 79 L CB 2.018 44.079 42.059 0.003 0.000 1.243 79 L HN 0.823 nan 8.230 nan 0.000 0.412 80 A N 3.409 126.229 122.820 -0.001 0.000 2.067 80 A HA -0.014 4.306 4.320 0.000 0.000 0.219 80 A C 0.643 178.226 177.584 -0.000 0.000 1.158 80 A CA 1.140 53.177 52.037 -0.001 0.000 0.661 80 A CB -0.056 18.942 19.000 -0.002 0.000 0.801 80 A HN 0.820 nan 8.150 nan 0.000 0.452 81 Q N -3.528 116.272 119.800 0.000 0.000 2.756 81 Q HA 0.306 4.646 4.340 0.000 0.000 0.295 81 Q C -1.165 174.835 176.000 0.001 0.000 0.903 81 Q CA -0.777 55.026 55.803 0.000 0.000 0.768 81 Q CB -0.003 28.735 28.738 0.000 0.000 1.472 81 Q HN -0.041 nan 8.270 nan 0.000 0.416 82 T N 2.545 117.100 114.554 0.001 0.000 2.891 82 T HA 0.145 4.495 4.350 0.000 0.000 0.296 82 T C -0.446 174.255 174.700 0.001 0.000 1.025 82 T CA 1.071 63.171 62.100 0.001 0.000 1.149 82 T CB -0.148 68.721 68.868 0.001 0.000 1.007 82 T HN 0.559 nan 8.240 nan 0.000 0.528 83 Q N 1.403 121.204 119.800 0.002 0.000 2.829 83 Q HA 0.377 4.717 4.340 0.000 0.000 0.296 83 Q C -2.122 173.879 176.000 0.002 0.000 0.893 83 Q CA -1.175 54.629 55.803 0.002 0.000 0.772 83 Q CB 1.015 29.753 28.738 0.001 0.000 1.489 83 Q HN 0.280 nan 8.270 nan 0.000 0.420 84 D N 0.914 121.315 120.400 0.002 0.000 2.264 84 D HA 0.430 5.070 4.640 0.000 0.000 0.250 84 D C -0.663 175.639 176.300 0.003 0.000 1.113 84 D CA -0.176 53.825 54.000 0.003 0.000 0.871 84 D CB 1.806 42.609 40.800 0.004 0.000 1.167 84 D HN 0.326 nan 8.370 nan 0.000 0.447 85 V N 3.553 123.469 119.914 0.004 0.000 2.439 85 V HA 0.400 4.520 4.120 0.000 0.000 0.282 85 V C 0.427 176.524 176.094 0.005 0.000 1.039 85 V CA -0.621 61.682 62.300 0.005 0.000 0.913 85 V CB 1.251 33.078 31.823 0.008 0.000 0.983 85 V HN 0.359 nan 8.190 nan 0.000 0.460 86 I N 3.777 124.348 120.570 0.002 0.000 2.433 86 I HA 0.740 4.910 4.170 0.000 0.000 0.292 86 I C 0.109 176.225 176.117 -0.002 0.000 1.001 86 I CA -0.549 60.752 61.300 0.001 0.000 1.119 86 I CB 1.937 39.935 38.000 -0.003 0.000 1.289 86 I HN 0.662 nan 8.210 nan 0.000 0.438 87 A N 7.542 130.367 122.820 0.008 0.000 2.342 87 A HA 0.879 5.199 4.320 0.000 0.000 0.323 87 A C -0.947 176.652 177.584 0.025 0.000 1.125 87 A CA -0.494 51.551 52.037 0.012 0.000 0.785 87 A CB 0.977 19.993 19.000 0.026 0.000 1.221 87 A HN 0.689 nan 8.150 nan 0.000 0.463 88 L N 2.032 123.258 121.223 0.006 0.000 2.349 88 L HA 0.688 5.028 4.340 0.000 0.000 0.278 88 L C 0.176 177.191 176.870 0.240 0.000 0.996 88 L CA -0.517 54.381 54.840 0.097 0.000 0.825 88 L CB 1.952 44.019 42.059 0.014 0.000 1.243 88 L HN 0.784 nan 8.230 nan 0.000 0.412 89 A N 4.062 127.054 122.820 0.286 0.000 2.304 89 A HA 0.592 4.912 4.320 0.000 0.000 0.314 89 A C -0.508 177.239 177.584 0.272 0.000 1.187 89 A CA -0.571 51.644 52.037 0.298 0.000 0.810 89 A CB 1.300 20.400 19.000 0.166 0.000 1.183 89 A HN 0.735 nan 8.150 nan 0.000 0.487 93 D N 0.018 120.408 120.400 -0.018 0.000 2.340 93 D HA 0.356 4.996 4.640 0.000 0.000 0.220 93 D C 1.309 177.588 176.300 -0.037 0.000 1.039 93 D CA 1.275 55.261 54.000 -0.023 0.000 0.866 93 D CB -0.103 40.687 40.800 -0.016 0.000 0.913 93 D HN 1.465 nan 8.370 nan 0.000 0.523 94 G N 0.265 109.032 108.800 -0.054 0.000 2.199 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 94 G C 0.435 175.279 174.900 -0.094 0.000 0.982 94 G CA 0.413 45.460 45.100 -0.090 0.000 0.632 94 G HN 0.856 nan 8.290 nan 0.000 0.529 95 S N -0.569 115.098 115.700 -0.056 0.000 2.585 95 S HA 0.643 5.113 4.470 0.000 0.000 0.273 95 S C 0.040 174.620 174.600 -0.034 0.000 1.339 95 S CA 0.058 58.236 58.200 -0.037 0.000 1.028 95 S CB 2.400 65.591 63.200 -0.015 0.000 0.906 95 S HN 1.143 nan 8.310 nan 0.000 0.528 96 V N 2.685 122.596 119.914 -0.005 0.000 2.588 96 V HA 0.484 4.604 4.120 0.000 0.000 0.304 96 V C -0.332 175.807 176.094 0.075 0.000 1.042 96 V CA -0.816 61.513 62.300 0.049 0.000 0.877 96 V CB 1.841 33.716 31.823 0.086 0.000 0.996 96 V HN 0.863 nan 8.190 nan 0.000 0.425 97 V N 4.430 124.401 119.914 0.095 0.000 2.483 97 V HA 0.508 4.628 4.120 0.000 0.000 0.295 97 V C -0.044 176.106 176.094 0.093 0.000 1.035 97 V CA -0.644 61.702 62.300 0.076 0.000 0.896 97 V CB 1.861 33.719 31.823 0.058 0.000 0.986 97 V HN 0.880 nan 8.190 nan 0.000 0.447 98 K N 3.349 123.790 120.400 0.068 0.000 2.270 98 K HA 0.839 5.159 4.320 0.000 0.000 0.255 98 K C -0.816 175.808 176.600 0.040 0.000 0.936 98 K CA -0.418 55.905 56.287 0.060 0.000 0.809 98 K CB 1.799 34.331 32.500 0.054 0.000 1.131 98 K HN 0.818 nan 8.250 nan 0.000 0.427 99 A N 3.534 126.374 122.820 0.033 0.000 2.435 99 A HA 0.530 4.851 4.320 0.000 0.000 0.304 99 A C -1.441 176.154 177.584 0.017 0.000 1.064 99 A CA -0.689 51.361 52.037 0.022 0.000 0.727 99 A CB 1.708 20.719 19.000 0.019 0.000 1.284 99 A HN 0.734 nan 8.150 nan 0.000 0.415 100 Q N -0.222 119.585 119.800 0.013 0.000 2.389 100 Q HA 0.719 5.059 4.340 0.000 0.000 0.277 100 Q C -1.336 174.668 176.000 0.007 0.000 1.082 100 Q CA -0.611 55.198 55.803 0.010 0.000 0.810 100 Q CB 2.795 31.539 28.738 0.010 0.000 1.374 100 Q HN 0.736 nan 8.270 nan 0.000 0.422 101 T N 0.289 114.847 114.554 0.006 0.000 2.932 101 T HA 0.379 4.729 4.350 0.000 0.000 0.318 101 T C -1.225 173.477 174.700 0.004 0.000 1.265 101 T CA -0.321 61.782 62.100 0.005 0.000 1.036 101 T CB 1.689 70.559 68.868 0.004 0.000 1.209 101 T HN 0.464 nan 8.240 nan 0.000 0.484 102 T N 3.080 117.637 114.554 0.003 0.000 2.817 102 T HA 0.557 4.907 4.350 0.000 0.000 0.293 102 T C -0.396 174.305 174.700 0.003 0.000 0.964 102 T CA -0.395 61.706 62.100 0.003 0.000 1.085 102 T CB 0.786 69.656 68.868 0.003 0.000 0.921 102 T HN 0.426 nan 8.240 nan 0.000 0.502 103 V N 4.801 124.716 119.914 0.003 0.000 2.407 103 V HA 0.343 4.463 4.120 0.000 0.000 0.291 103 V C 0.142 176.237 176.094 0.002 0.000 1.018 103 V CA -1.055 61.247 62.300 0.003 0.000 0.842 103 V CB 1.498 33.324 31.823 0.004 0.000 0.996 103 V HN 0.756 nan 8.190 nan 0.000 0.426 104 K N 3.248 123.649 120.400 0.002 0.000 2.249 104 K HA 0.633 4.953 4.320 0.000 0.000 0.280 104 K C -0.880 175.721 176.600 0.002 0.000 1.033 104 K CA -0.388 55.900 56.287 0.002 0.000 0.946 104 K CB 1.698 34.199 32.500 0.002 0.000 1.005 104 K HN 0.451 nan 8.250 nan 0.000 0.469 105 V N 2.840 122.755 119.914 0.002 0.000 2.487 105 V HA 0.089 4.209 4.120 0.000 0.000 0.298 105 V C 0.609 176.703 176.094 0.001 0.000 1.028 105 V CA -0.586 61.715 62.300 0.002 0.000 0.860 105 V CB 1.634 33.458 31.823 0.002 0.000 0.991 105 V HN 0.904 nan 8.190 nan 0.000 0.427 106 T N 4.349 118.904 114.554 0.001 0.000 2.781 106 T HA 0.292 4.642 4.350 0.000 0.000 0.252 106 T C 0.611 175.312 174.700 0.001 0.000 1.039 106 T CA 1.126 63.227 62.100 0.001 0.000 1.147 106 T CB 0.052 68.921 68.868 0.001 0.000 0.865 106 T HN 0.439 nan 8.240 nan 0.000 0.423 107 I N 1.947 122.517 120.570 0.001 0.000 2.328 107 I HA 0.426 4.596 4.170 0.000 0.000 0.287 107 I C 0.779 176.897 176.117 0.001 0.000 1.012 107 I CA -0.966 60.335 61.300 0.001 0.000 1.195 107 I CB 1.333 39.334 38.000 0.001 0.000 1.350 107 I HN 0.151 nan 8.210 nan 0.000 0.464 108 G N 4.288 113.088 108.800 0.001 0.000 2.380 108 G HA2 0.387 4.347 3.960 0.000 0.000 0.242 108 G HA3 0.387 4.347 3.960 0.000 0.000 0.242 108 G C 0.371 175.271 174.900 0.000 0.000 1.298 108 G CA -0.141 44.959 45.100 0.000 0.000 0.878 108 G HN 0.746 nan 8.290 nan 0.000 0.542 203 S N 0.000 115.706 115.700 0.010 0.000 2.498 203 S HA 0.000 4.470 4.470 0.000 0.000 0.327 203 S CA 0.000 58.205 58.200 0.008 0.000 1.107 203 S CB 0.000 63.204 63.200 0.007 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517