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 3hux_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.611 176.600 0.019 0.000 0.000 2 K CA 0.000 56.302 56.287 0.025 0.000 0.000 2 K CB 0.000 32.522 32.500 0.037 0.000 0.000 3 L N 0.925 122.156 121.223 0.014 0.000 2.141 3 L HA -0.021 4.319 4.340 0.000 0.000 0.209 3 L C 1.363 178.239 176.870 0.009 0.000 1.094 3 L CA 1.675 56.522 54.840 0.011 0.000 0.763 3 L CB -0.092 41.972 42.059 0.008 0.000 0.908 3 L HN 0.201 nan 8.230 nan 0.000 0.437 4 S N -0.455 115.250 115.700 0.009 0.000 2.387 4 S HA -0.150 4.320 4.470 0.000 0.000 0.226 4 S C 1.610 176.215 174.600 0.008 0.000 1.026 4 S CA 1.037 59.241 58.200 0.008 0.000 0.972 4 S CB -0.023 63.181 63.200 0.007 0.000 0.814 4 S HN 0.487 nan 8.310 nan 0.000 0.477 5 E N 0.692 120.898 120.200 0.011 0.000 2.017 5 E HA -0.110 4.240 4.350 0.000 0.000 0.193 5 E C 2.119 178.725 176.600 0.009 0.000 0.997 5 E CA 1.204 57.611 56.400 0.011 0.000 0.804 5 E CB -0.457 29.252 29.700 0.015 0.000 0.757 5 E HN 0.165 nan 8.360 nan 0.000 0.448 6 V N 2.455 122.376 119.914 0.011 0.000 2.236 6 V HA -0.400 3.720 4.120 0.000 0.000 0.255 6 V C 2.572 178.670 176.094 0.007 0.000 1.068 6 V CA 2.742 65.047 62.300 0.009 0.000 1.044 6 V CB -0.791 31.038 31.823 0.010 0.000 0.653 6 V HN 0.373 nan 8.190 nan 0.000 0.448 7 R N 0.424 120.928 120.500 0.006 0.000 2.091 7 R HA -0.230 4.110 4.340 0.000 0.000 0.238 7 R C 2.324 178.627 176.300 0.004 0.000 1.136 7 R CA 2.066 58.169 56.100 0.005 0.000 0.959 7 R CB -0.653 29.649 30.300 0.004 0.000 0.856 7 R HN 0.438 nan 8.270 nan 0.000 0.437 8 K N 0.950 121.353 120.400 0.005 0.000 2.103 8 K HA -0.216 4.104 4.320 0.000 0.000 0.207 8 K C 2.228 178.830 176.600 0.003 0.000 1.048 8 K CA 1.728 58.017 56.287 0.004 0.000 0.930 8 K CB 0.017 32.519 32.500 0.004 0.000 0.716 8 K HN 0.353 nan 8.250 nan 0.000 0.444 9 Q N 0.466 120.268 119.800 0.004 0.000 1.921 9 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 9 Q C 2.244 178.245 176.000 0.002 0.000 0.994 9 Q CA 1.956 57.761 55.803 0.003 0.000 0.857 9 Q CB -0.207 28.533 28.738 0.004 0.000 0.925 9 Q HN 0.292 nan 8.270 nan 0.000 0.421 10 L N 0.536 121.761 121.223 0.003 0.000 1.997 10 L HA -0.310 4.030 4.340 0.000 0.000 0.216 10 L C 2.491 179.362 176.870 0.002 0.000 1.074 10 L CA 1.656 56.498 54.840 0.002 0.000 0.763 10 L CB -0.697 41.364 42.059 0.003 0.000 0.890 10 L HN 0.427 nan 8.230 nan 0.000 0.434 11 E N 0.337 120.538 120.200 0.002 0.000 2.037 11 E HA -0.357 3.993 4.350 0.000 0.000 0.214 11 E C 2.094 178.695 176.600 0.001 0.000 1.041 11 E CA 2.253 58.654 56.400 0.002 0.000 0.872 11 E CB -0.198 29.503 29.700 0.002 0.000 0.785 11 E HN 0.489 nan 8.360 nan 0.000 0.476 12 E N -0.205 119.996 120.200 0.001 0.000 2.118 12 E HA -0.244 4.106 4.350 0.000 0.000 0.195 12 E C 1.912 178.512 176.600 0.000 0.000 0.992 12 E CA 1.162 57.562 56.400 0.001 0.000 0.804 12 E CB -0.220 29.480 29.700 0.000 0.000 0.741 12 E HN 0.348 nan 8.360 nan 0.000 0.458 13 A N 1.396 124.216 122.820 0.000 0.000 1.972 13 A HA -0.116 4.204 4.320 0.000 0.000 0.219 13 A C 2.169 179.753 177.584 0.000 0.000 1.169 13 A CA 1.045 53.082 52.037 -0.000 0.000 0.635 13 A CB -0.388 18.612 19.000 0.000 0.000 0.810 13 A HN 0.157 nan 8.150 nan 0.000 0.446 14 R N 0.000 120.500 120.500 0.000 0.000 2.237 14 R HA -0.077 4.263 4.340 0.000 0.000 0.219 14 R C 0.613 176.913 176.300 0.000 0.000 1.080 14 R CA 1.432 57.532 56.100 0.000 0.000 0.995 14 R CB -0.172 30.129 30.300 0.001 0.000 0.875 14 R HN 0.789 nan 8.270 nan 0.000 0.462 15 K N -0.171 120.229 120.400 0.000 0.000 2.861 15 K HA 0.218 4.538 4.320 0.000 0.000 0.210 15 K C 0.944 177.543 176.600 -0.001 0.000 1.112 15 K CA -0.099 56.188 56.287 -0.000 0.000 1.076 15 K CB 0.379 32.879 32.500 -0.000 0.000 0.853 15 K HN 0.011 nan 8.250 nan 0.000 0.463 16 L N 0.736 121.959 121.223 -0.001 0.000 2.575 16 L HA 0.082 4.422 4.340 0.000 0.000 0.228 16 L C -0.165 176.704 176.870 -0.001 0.000 1.075 16 L CA 0.261 55.101 54.840 -0.001 0.000 0.867 16 L CB 0.348 42.407 42.059 -0.001 0.000 1.097 16 L HN 0.693 nan 8.230 nan 0.000 0.485 17 S N -1.895 113.805 115.700 -0.001 0.000 3.037 17 S HA -0.076 4.394 4.470 0.000 0.000 0.855 17 S C -2.184 172.415 174.600 -0.001 0.000 0.983 17 S CA -0.376 57.824 58.200 -0.001 0.000 1.331 17 S CB -1.435 61.765 63.200 -0.001 0.000 0.947 17 S HN -0.026 nan 8.310 nan 0.000 0.240 18 P HA -0.143 nan 4.420 nan 0.000 0.213 18 P C 1.796 179.095 177.300 -0.002 0.000 1.176 18 P CA 1.917 65.017 63.100 -0.001 0.000 0.919 18 P CB -0.078 31.622 31.700 -0.001 0.000 0.791 19 V N -0.660 119.253 119.914 -0.002 0.000 2.568 19 V HA -0.218 3.902 4.120 0.000 0.000 0.253 19 V C 2.371 178.464 176.094 -0.003 0.000 1.072 19 V CA 1.927 64.226 62.300 -0.002 0.000 1.084 19 V CB -1.175 30.647 31.823 -0.002 0.000 0.676 19 V HN 0.118 nan 8.190 nan 0.000 0.469 20 E N -0.024 120.174 120.200 -0.003 0.000 2.122 20 E HA -0.032 4.318 4.350 0.000 0.000 0.190 20 E C 2.074 178.673 176.600 -0.003 0.000 0.977 20 E CA 0.635 57.033 56.400 -0.003 0.000 0.820 20 E CB -0.152 29.547 29.700 -0.003 0.000 0.770 20 E HN 0.507 nan 8.360 nan 0.000 0.462 21 L N 0.567 121.788 121.223 -0.003 0.000 1.994 21 L HA -0.211 4.129 4.340 0.000 0.000 0.208 21 L C 2.235 179.103 176.870 -0.003 0.000 1.071 21 L CA 1.553 56.392 54.840 -0.003 0.000 0.745 21 L CB -0.376 41.682 42.059 -0.002 0.000 0.892 21 L HN 0.211 nan 8.230 nan 0.000 0.431 22 E N 0.054 120.252 120.200 -0.003 0.000 2.086 22 E HA -0.314 4.036 4.350 0.000 0.000 0.205 22 E C 2.161 178.758 176.600 -0.004 0.000 1.027 22 E CA 1.770 58.169 56.400 -0.003 0.000 0.830 22 E CB -0.130 29.568 29.700 -0.003 0.000 0.751 22 E HN 0.456 nan 8.360 nan 0.000 0.456 23 K N 0.420 120.817 120.400 -0.005 0.000 2.002 23 K HA -0.155 4.165 4.320 0.000 0.000 0.209 23 K C 2.161 178.757 176.600 -0.007 0.000 1.048 23 K CA 0.983 57.267 56.287 -0.006 0.000 0.930 23 K CB -0.336 32.161 32.500 -0.006 0.000 0.714 23 K HN 0.051 nan 8.250 nan 0.000 0.438 24 L N 1.127 122.346 121.223 -0.006 0.000 2.651 24 L HA -0.114 4.226 4.340 0.000 0.000 0.236 24 L C 1.478 178.344 176.870 -0.007 0.000 1.173 24 L CA 1.156 55.992 54.840 -0.007 0.000 0.843 24 L CB 0.068 42.123 42.059 -0.005 0.000 0.964 24 L HN -0.067 nan 8.230 nan 0.000 0.454 25 V N -1.430 118.480 119.914 -0.006 0.000 2.690 25 V HA 0.000 4.120 4.120 0.000 0.000 0.240 25 V C 2.454 178.543 176.094 -0.008 0.000 1.078 25 V CA 0.871 63.167 62.300 -0.006 0.000 1.102 25 V CB -0.346 31.475 31.823 -0.004 0.000 0.800 25 V HN 0.314 nan 8.190 nan 0.000 0.479 26 R N 0.732 121.227 120.500 -0.008 0.000 2.112 26 R HA -0.268 4.072 4.340 0.000 0.000 0.242 26 R C 2.243 178.534 176.300 -0.014 0.000 1.137 26 R CA 2.326 58.420 56.100 -0.010 0.000 0.944 26 R CB -0.438 29.855 30.300 -0.011 0.000 0.857 26 R HN 0.607 nan 8.270 nan 0.000 0.435 27 E N 0.295 120.486 120.200 -0.015 0.000 2.130 27 E HA -0.190 4.160 4.350 0.000 0.000 0.196 27 E C 2.020 178.608 176.600 -0.020 0.000 0.998 27 E CA 1.070 57.458 56.400 -0.019 0.000 0.806 27 E CB 0.065 29.755 29.700 -0.017 0.000 0.738 27 E HN 0.186 nan 8.360 nan 0.000 0.459 28 K N 0.846 121.237 120.400 -0.015 0.000 2.001 28 K HA -0.070 4.250 4.320 0.000 0.000 0.208 28 K C 1.975 178.567 176.600 -0.013 0.000 1.048 28 K CA 0.838 57.117 56.287 -0.014 0.000 0.932 28 K CB -0.132 32.362 32.500 -0.010 0.000 0.715 28 K HN 0.023 nan 8.250 nan 0.000 0.437 29 K N 0.994 121.388 120.400 -0.010 0.000 2.113 29 K HA -0.209 4.111 4.320 0.000 0.000 0.208 29 K C 2.183 178.777 176.600 -0.010 0.000 1.047 29 K CA 1.481 57.765 56.287 -0.005 0.000 0.928 29 K CB -0.319 32.179 32.500 -0.002 0.000 0.716 29 K HN 0.294 nan 8.250 nan 0.000 0.446 30 R N 1.621 122.108 120.500 -0.022 0.000 2.066 30 R HA -0.094 4.246 4.340 0.000 0.000 0.232 30 R C 1.886 178.157 176.300 -0.048 0.000 1.131 30 R CA 1.623 57.699 56.100 -0.041 0.000 0.955 30 R CB -0.420 29.852 30.300 -0.047 0.000 0.851 30 R HN 0.180 nan 8.270 nan 0.000 0.432 31 E N 0.914 121.092 120.200 -0.038 0.000 2.130 31 E HA -0.215 4.135 4.350 0.000 0.000 0.196 31 E C 2.119 178.705 176.600 -0.023 0.000 0.998 31 E CA 1.473 57.852 56.400 -0.036 0.000 0.806 31 E CB -0.223 29.460 29.700 -0.029 0.000 0.738 31 E HN 0.414 nan 8.360 nan 0.000 0.459 32 L N 0.686 121.902 121.223 -0.011 0.000 2.083 32 L HA -0.175 4.165 4.340 0.000 0.000 0.209 32 L C 2.504 179.396 176.870 0.037 0.000 1.083 32 L CA 0.920 55.764 54.840 0.007 0.000 0.752 32 L CB -0.090 41.973 42.059 0.008 0.000 0.899 32 L HN 0.265 nan 8.230 nan 0.000 0.433 33 M N -0.418 119.199 119.600 0.029 0.000 2.067 33 M HA -0.280 4.200 4.480 0.000 0.000 0.260 33 M C 1.993 178.350 176.300 0.095 0.000 1.069 33 M CA 2.032 57.383 55.300 0.085 0.000 1.117 33 M CB -0.150 32.452 32.600 0.003 0.000 1.334 33 M HN 0.125 nan 8.290 nan 0.000 0.407 34 E N 0.499 120.654 120.200 -0.075 0.000 2.233 34 E HA -0.201 4.149 4.350 0.000 0.000 0.199 34 E C 1.767 178.402 176.600 0.059 0.000 1.004 34 E CA 1.409 57.750 56.400 -0.099 0.000 0.819 34 E CB -0.313 29.324 29.700 -0.105 0.000 0.738 34 E HN 0.577 nan 8.360 nan 0.000 0.478 35 L N -0.434 120.829 121.223 0.067 0.000 1.993 35 L HA -0.110 4.230 4.340 0.000 0.000 0.206 35 L C 2.500 179.441 176.870 0.117 0.000 1.074 35 L CA 1.154 56.034 54.840 0.067 0.000 0.746 35 L CB -0.336 41.740 42.059 0.028 0.000 0.896 35 L HN 0.057 nan 8.230 nan 0.000 0.435 36 R N -0.565 120.020 120.500 0.141 0.000 2.140 36 R HA -0.247 4.093 4.340 0.000 0.000 0.250 36 R C 2.241 178.624 176.300 0.139 0.000 1.150 36 R CA 1.872 58.047 56.100 0.126 0.000 0.966 36 R CB -0.747 29.637 30.300 0.140 0.000 0.869 36 R HN 0.202 nan 8.270 nan 0.000 0.445 37 F N 1.296 121.242 119.950 -0.007 0.000 2.134 37 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 37 F C 2.642 178.439 175.800 -0.005 0.000 1.097 37 F CA 1.386 59.383 58.000 -0.005 0.000 1.264 37 F CB -0.461 38.536 39.000 -0.005 0.000 1.001 37 F HN 0.055 nan 8.300 nan 0.000 0.479 38 Q N -0.527 119.386 119.800 0.188 0.000 2.119 38 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 38 Q C 2.476 178.510 176.000 0.057 0.000 0.972 38 Q CA 1.288 57.149 55.803 0.098 0.000 0.847 38 Q CB -0.405 28.373 28.738 0.067 0.000 0.903 38 Q HN 0.426 nan 8.270 nan 0.000 0.433 39 A N 1.175 124.025 122.820 0.050 0.000 1.897 39 A HA -0.153 4.167 4.320 0.000 0.000 0.215 39 A C 2.231 179.814 177.584 -0.002 0.000 1.181 39 A CA 1.517 53.567 52.037 0.022 0.000 0.620 39 A CB -0.556 18.456 19.000 0.020 0.000 0.821 39 A HN 0.433 nan 8.150 nan 0.000 0.443 40 S N 0.463 116.147 115.700 -0.026 0.000 2.500 40 S HA -0.079 4.391 4.470 0.000 0.000 0.239 40 S C 1.255 175.827 174.600 -0.046 0.000 0.989 40 S CA 1.133 59.292 58.200 -0.068 0.000 0.951 40 S CB -0.796 62.305 63.200 -0.165 0.000 0.759 40 S HN 0.881 nan 8.310 nan 0.000 0.523 41 I N -2.605 117.956 120.570 -0.015 0.000 3.877 41 I HA 0.583 4.753 4.170 0.000 0.000 0.332 41 I C 1.361 177.480 176.117 0.003 0.000 1.525 41 I CA -0.317 60.981 61.300 -0.005 0.000 1.146 41 I CB -0.668 37.339 38.000 0.012 0.000 1.137 41 I HN 0.243 nan 8.210 nan 0.000 0.424 42 G N 2.601 111.401 108.800 0.001 0.000 2.805 42 G HA2 -0.482 3.478 3.960 0.000 0.000 0.360 42 G HA3 -0.482 3.478 3.960 0.000 0.000 0.360 42 G C 0.601 175.508 174.900 0.011 0.000 1.164 42 G CA 0.987 46.090 45.100 0.005 0.000 0.954 42 G HN 0.714 nan 8.290 nan 0.000 0.597 43 Q N 0.778 120.584 119.800 0.010 0.000 2.535 43 Q HA 0.261 4.601 4.340 0.000 0.000 0.242 43 Q C 0.001 176.011 176.000 0.016 0.000 1.334 43 Q CA 0.539 56.350 55.803 0.013 0.000 0.890 43 Q CB -0.579 28.165 28.738 0.010 0.000 1.620 43 Q HN 0.609 nan 8.270 nan 0.000 0.532 44 L N 1.391 122.626 121.223 0.020 0.000 2.685 44 L HA 0.103 4.443 4.340 0.000 0.000 0.334 44 L C -1.334 175.551 176.870 0.026 0.000 1.228 44 L CA 0.179 55.033 54.840 0.024 0.000 0.797 44 L CB -0.190 41.886 42.059 0.029 0.000 1.038 44 L HN 0.411 nan 8.230 nan 0.000 0.516 45 S N 0.397 116.112 115.700 0.025 0.000 2.608 45 S HA 0.583 5.053 4.470 0.000 0.000 0.285 45 S C -1.687 172.934 174.600 0.035 0.000 1.108 45 S CA -0.340 57.875 58.200 0.026 0.000 0.858 45 S CB 1.527 64.741 63.200 0.024 0.000 1.077 45 S HN 0.198 nan 8.310 nan 0.000 0.450 46 Q N 3.286 123.111 119.800 0.042 0.000 2.558 46 Q HA 0.391 4.731 4.340 0.000 0.000 0.252 46 Q C 0.754 176.817 176.000 0.104 0.000 1.015 46 Q CA -0.598 55.256 55.803 0.085 0.000 0.720 46 Q CB 0.802 29.611 28.738 0.119 0.000 1.215 46 Q HN 0.704 nan 8.270 nan 0.000 0.500 47 N N 2.009 120.767 118.700 0.096 0.000 1.117 47 N HA -0.351 4.389 4.740 0.000 0.000 0.123 47 N C 1.357 176.905 175.510 0.064 0.000 0.275 47 N CA 2.534 55.637 53.050 0.089 0.000 0.921 47 N CB -1.120 37.430 38.487 0.104 0.000 1.056 47 N HN 0.820 nan 8.380 nan 0.000 1.249 48 H N 1.284 120.359 119.070 0.008 0.000 2.525 48 H HA -0.107 4.449 4.556 0.000 0.000 0.295 48 H C 1.291 176.624 175.328 0.008 0.000 1.114 48 H CA 1.778 57.830 56.048 0.007 0.000 1.206 48 H CB -0.306 29.459 29.762 0.006 0.000 1.352 48 H HN 0.320 nan 8.280 nan 0.000 0.547 49 K N 0.483 120.511 120.400 -0.621 0.000 2.147 49 K HA -0.014 4.306 4.320 0.000 0.000 0.205 49 K C 2.448 178.931 176.600 -0.195 0.000 1.049 49 K CA 1.033 57.040 56.287 -0.467 0.000 0.936 49 K CB 0.043 32.368 32.500 -0.292 0.000 0.722 49 K HN 0.422 nan 8.250 nan 0.000 0.446 50 I N 0.023 120.526 120.570 -0.112 0.000 2.296 50 I HA -0.190 3.980 4.170 0.000 0.000 0.242 50 I C 2.729 178.830 176.117 -0.026 0.000 1.087 50 I CA 0.493 61.765 61.300 -0.047 0.000 1.393 50 I CB -0.158 37.832 38.000 -0.016 0.000 1.093 50 I HN 0.117 nan 8.210 nan 0.000 0.421 51 R N 1.222 121.716 120.500 -0.009 0.000 2.080 51 R HA -0.289 4.051 4.340 0.000 0.000 0.236 51 R C 1.919 178.222 176.300 0.005 0.000 1.137 51 R CA 2.658 58.764 56.100 0.011 0.000 0.943 51 R CB -0.480 29.842 30.300 0.037 0.000 0.846 51 R HN 0.319 nan 8.270 nan 0.000 0.431 52 D N -0.025 120.373 120.400 -0.003 0.000 2.123 52 D HA -0.201 4.439 4.640 0.000 0.000 0.196 52 D C 2.079 178.370 176.300 -0.016 0.000 0.992 52 D CA 1.309 55.307 54.000 -0.002 0.000 0.833 52 D CB -0.044 40.747 40.800 -0.015 0.000 0.954 52 D HN 0.305 nan 8.370 nan 0.000 0.455 53 L N 0.039 121.241 121.223 -0.035 0.000 2.044 53 L HA -0.117 4.223 4.340 0.000 0.000 0.205 53 L C 2.337 179.199 176.870 -0.012 0.000 1.075 53 L CA 1.097 55.921 54.840 -0.027 0.000 0.747 53 L CB -0.248 41.790 42.059 -0.035 0.000 0.903 53 L HN 0.056 nan 8.230 nan 0.000 0.435 54 K N -0.303 120.092 120.400 -0.008 0.000 2.044 54 K HA -0.252 4.068 4.320 0.000 0.000 0.210 54 K C 2.142 178.743 176.600 0.001 0.000 1.049 54 K CA 1.678 57.964 56.287 -0.001 0.000 0.927 54 K CB -0.165 32.337 32.500 0.003 0.000 0.713 54 K HN 0.358 nan 8.250 nan 0.000 0.443 55 R N 0.750 121.251 120.500 0.003 0.000 2.075 55 R HA -0.121 4.219 4.340 0.000 0.000 0.232 55 R C 2.449 178.751 176.300 0.003 0.000 1.126 55 R CA 1.272 57.375 56.100 0.005 0.000 0.963 55 R CB -0.141 30.164 30.300 0.009 0.000 0.858 55 R HN 0.313 nan 8.270 nan 0.000 0.435 56 Q N 0.229 120.030 119.800 0.001 0.000 2.112 56 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 56 Q C 2.123 178.123 176.000 -0.001 0.000 0.987 56 Q CA 1.300 57.102 55.803 -0.000 0.000 0.858 56 Q CB -0.055 28.680 28.738 -0.004 0.000 0.905 56 Q HN 0.327 nan 8.270 nan 0.000 0.420 57 I N 0.555 121.124 120.570 -0.001 0.000 2.113 57 I HA -0.244 3.926 4.170 0.000 0.000 0.238 57 I C 2.408 178.525 176.117 0.001 0.000 1.070 57 I CA 1.419 62.718 61.300 -0.001 0.000 1.332 57 I CB -1.551 36.448 38.000 -0.000 0.000 1.044 57 I HN 0.135 nan 8.210 nan 0.000 0.402 58 A N 0.395 123.217 122.820 0.002 0.000 2.084 58 A HA -0.234 4.086 4.320 0.000 0.000 0.221 58 A C 2.511 180.096 177.584 0.003 0.000 1.161 58 A CA 1.634 53.672 52.037 0.003 0.000 0.653 58 A CB -0.692 18.310 19.000 0.004 0.000 0.802 58 A HN 0.380 nan 8.150 nan 0.000 0.457 59 R N -1.406 119.095 120.500 0.002 0.000 2.066 59 R HA 0.064 4.404 4.340 0.000 0.000 0.224 59 R C 1.920 178.221 176.300 0.002 0.000 1.122 59 R CA 0.923 57.025 56.100 0.003 0.000 0.974 59 R CB -0.299 30.003 30.300 0.003 0.000 0.871 59 R HN 0.440 nan 8.270 nan 0.000 0.435 60 L N 0.989 122.212 121.223 0.001 0.000 1.970 60 L HA -0.198 4.142 4.340 0.000 0.000 0.212 60 L C 2.268 179.138 176.870 0.000 0.000 1.071 60 L CA 1.629 56.469 54.840 0.000 0.000 0.751 60 L CB -0.655 41.403 42.059 -0.001 0.000 0.889 60 L HN 0.190 nan 8.230 nan 0.000 0.432 61 L N -1.198 120.025 121.223 0.001 0.000 2.197 61 L HA -0.312 4.028 4.340 0.000 0.000 0.215 61 L C 2.376 179.247 176.870 0.001 0.000 1.095 61 L CA 1.441 56.282 54.840 0.001 0.000 0.764 61 L CB -0.894 41.166 42.059 0.001 0.000 0.897 61 L HN 0.366 nan 8.230 nan 0.000 0.436 62 T N -1.007 113.548 114.554 0.002 0.000 2.812 62 T HA -0.082 4.268 4.350 0.000 0.000 0.264 62 T C 1.909 176.610 174.700 0.001 0.000 1.042 62 T CA 1.132 63.233 62.100 0.002 0.000 1.140 62 T CB 0.095 68.964 68.868 0.002 0.000 0.870 62 T HN 0.106 nan 8.240 nan 0.000 0.445 63 V N 1.624 121.538 119.914 0.001 0.000 2.453 63 V HA 0.015 4.135 4.120 0.000 0.000 0.247 63 V C 2.372 178.466 176.094 0.001 0.000 1.048 63 V CA 1.038 63.338 62.300 0.001 0.000 1.049 63 V CB -0.676 31.147 31.823 0.001 0.000 0.672 63 V HN 0.414 nan 8.190 nan 0.000 0.457 64 L N 0.368 121.591 121.223 0.000 0.000 2.131 64 L HA -0.220 4.120 4.340 0.000 0.000 0.210 64 L C 2.270 179.140 176.870 0.000 0.000 1.092 64 L CA 1.983 56.824 54.840 0.000 0.000 0.759 64 L CB -0.303 41.756 42.059 -0.000 0.000 0.903 64 L HN 0.407 nan 8.230 nan 0.000 0.435 65 N N 0.271 118.972 118.700 0.001 0.000 2.106 65 N HA -0.253 4.488 4.740 0.000 0.000 0.188 65 N C 1.713 177.223 175.510 0.001 0.000 1.029 65 N CA 1.636 54.687 53.050 0.001 0.000 0.848 65 N CB -0.051 38.437 38.487 0.001 0.000 1.007 65 N HN 0.547 nan 8.380 nan 0.000 0.423 66 E N -0.254 119.946 120.200 0.001 0.000 2.409 66 E HA -0.151 4.199 4.350 0.000 0.000 0.198 66 E C 1.523 178.123 176.600 0.001 0.000 1.024 66 E CA 0.895 57.295 56.400 0.001 0.000 0.861 66 E CB -0.022 29.678 29.700 0.001 0.000 0.788 66 E HN 0.257 nan 8.360 nan 0.000 0.521 67 K N 0.175 120.575 120.400 0.000 0.000 2.356 67 K HA 0.119 4.439 4.320 0.000 0.000 0.195 67 K C 1.690 178.290 176.600 0.000 0.000 1.037 67 K CA -0.147 56.140 56.287 0.000 0.000 1.014 67 K CB 0.390 32.890 32.500 0.000 0.000 0.815 67 K HN -0.064 nan 8.250 nan 0.000 0.507 68 R N 0.587 121.087 120.500 0.000 0.000 2.323 68 R HA 0.041 4.381 4.340 0.000 0.000 0.198 68 R C 0.483 176.783 176.300 0.000 0.000 0.988 68 R CA 0.476 56.576 56.100 0.000 0.000 1.041 68 R CB 0.066 30.366 30.300 0.000 0.000 0.926 68 R HN 0.097 nan 8.270 nan 0.000 0.476 69 R N 1.165 121.666 120.500 0.000 0.000 3.039 69 R HA 0.084 4.424 4.340 0.000 0.000 0.336 69 R C 0.775 177.075 176.300 0.000 0.000 1.258 69 R CA 0.030 56.130 56.100 0.000 0.000 1.125 69 R CB 0.369 30.669 30.300 0.001 0.000 1.427 69 R HN 0.378 nan 8.270 nan 0.000 0.588 70 Q N -2.721 117.080 119.800 0.000 0.000 2.039 70 Q HA 0.058 4.398 4.340 0.000 0.000 0.153 70 Q C 0.136 176.136 176.000 0.000 0.000 0.617 70 Q CA -0.508 55.295 55.803 0.000 0.000 0.885 70 Q CB -0.159 28.579 28.738 0.000 0.000 1.090 70 Q HN 0.011 nan 8.270 nan 0.000 0.300 71 N N 1.852 120.552 118.700 -0.000 0.000 2.466 71 N HA 0.370 5.110 4.740 0.000 0.000 0.211 71 N C -0.417 175.093 175.510 -0.000 0.000 1.256 71 N CA 0.721 53.771 53.050 -0.000 0.000 0.840 71 N CB 0.730 39.217 38.487 -0.000 0.000 1.079 71 N HN 0.461 nan 8.380 nan 0.000 0.466 72 A N 0.000 122.820 122.820 -0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000