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 2xac_1_A DATA FIRST_RESID 10 DATA SEQUENCE HQRKVVSWID VYTRATcQPR EVVVPLTVEL MGTVAKQLVP SCVTVQRcGG DATA SEQUENCE CcPDDGLEcV PTGQHQVRMQ ILMIRYPSSQ LGEMSLEEHS QcEcRPKKK 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.341 175.328 0.022 0.000 0.993 10 H CA 0.000 56.059 56.048 0.018 0.000 1.023 10 H CB 0.000 29.773 29.762 0.018 0.000 1.292 11 Q N 1.146 121.040 119.800 0.158 0.000 2.563 11 Q HA 0.574 4.902 4.340 -0.020 0.000 0.367 11 Q C -0.678 175.369 176.000 0.077 0.000 0.845 11 Q CA 0.377 56.242 55.803 0.103 0.000 1.077 11 Q CB 2.048 30.848 28.738 0.103 0.000 1.409 11 Q HN 0.494 nan 8.270 nan 0.000 0.396 12 R N -0.095 120.439 120.500 0.057 0.000 4.385 12 R HA -0.157 4.170 4.340 -0.020 0.000 0.315 12 R C 0.097 176.418 176.300 0.035 0.000 0.752 12 R CA 0.738 56.863 56.100 0.042 0.000 1.136 12 R CB -1.393 nan 30.300 nan 0.000 1.889 12 R HN 0.385 nan 8.270 nan 0.000 0.519 13 K N 0.407 120.822 120.400 0.025 0.000 2.097 13 K HA 0.128 4.435 4.320 -0.020 0.000 0.205 13 K C 0.730 177.346 176.600 0.026 0.000 1.050 13 K CA 1.935 58.234 56.287 0.021 0.000 0.938 13 K CB 0.166 32.675 32.500 0.014 0.000 0.718 13 K HN 0.855 nan 8.250 nan 0.000 0.442 14 V N 2.794 122.727 119.914 0.031 0.000 2.446 14 V HA 0.028 4.136 4.120 -0.020 0.000 0.276 14 V C -0.093 176.029 176.094 0.047 0.000 1.030 14 V CA -0.530 61.792 62.300 0.038 0.000 1.033 14 V CB 0.929 32.777 31.823 0.042 0.000 0.993 14 V HN 0.007 nan 8.190 nan 0.000 0.477 15 V N 6.318 126.256 119.914 0.041 0.000 2.475 15 V HA 0.014 4.121 4.120 -0.020 0.000 0.292 15 V C 1.049 177.180 176.094 0.061 0.000 1.003 15 V CA 0.390 62.714 62.300 0.041 0.000 1.120 15 V CB 0.648 32.483 31.823 0.019 0.000 0.937 15 V HN 1.100 nan 8.190 nan 0.000 0.476 16 S N 5.427 121.174 115.700 0.079 0.000 2.576 16 S HA 0.198 4.656 4.470 -0.020 0.000 0.276 16 S C -0.474 174.221 174.600 0.157 0.000 1.339 16 S CA -0.690 57.586 58.200 0.126 0.000 1.039 16 S CB 0.368 63.642 63.200 0.124 0.000 0.902 16 S HN 0.696 nan 8.310 nan 0.000 0.516 17 W N 3.957 125.280 121.300 0.037 0.000 2.216 17 W HA 0.484 5.131 4.660 -0.022 0.000 0.326 17 W C 1.099 177.644 176.519 0.044 0.000 1.319 17 W CA 1.437 58.809 57.345 0.046 0.000 1.213 17 W CB 0.009 29.486 29.460 0.028 0.000 1.171 17 W HN 1.131 nan 8.180 nan 0.000 0.557 18 I N 1.088 121.757 120.570 0.165 0.000 4.826 18 I HA -0.373 3.784 4.170 -0.020 0.000 0.193 18 I C 1.430 177.549 176.117 0.003 0.000 0.700 18 I CA 1.149 62.562 61.300 0.189 0.000 1.606 18 I CB -1.650 nan 38.000 nan 0.000 3.053 18 I HN 0.492 nan 8.210 nan 0.000 0.897 19 D N 0.595 121.007 120.400 0.020 0.000 2.224 19 D HA 0.096 4.724 4.640 -0.020 0.000 0.205 19 D C 2.017 178.274 176.300 -0.071 0.000 0.965 19 D CA 1.989 55.982 54.000 -0.012 0.000 0.852 19 D CB 0.600 41.410 40.800 0.018 0.000 0.947 19 D HN 0.958 nan 8.370 nan 0.000 0.494 20 V N -0.028 119.811 119.914 -0.126 0.000 2.323 20 V HA -0.235 3.873 4.120 -0.020 0.000 0.244 20 V C 2.078 178.013 176.094 -0.264 0.000 1.041 20 V CA 1.393 63.581 62.300 -0.187 0.000 1.025 20 V CB -0.413 31.287 31.823 -0.206 0.000 0.656 20 V HN 0.116 nan 8.190 nan 0.000 0.451 21 Y N 1.866 121.830 120.300 -0.560 0.000 2.089 21 Y HA -0.256 4.281 4.550 -0.022 0.000 0.282 21 Y C 2.943 178.678 175.900 -0.274 0.000 1.139 21 Y CA 3.138 60.916 58.100 -0.536 0.000 1.123 21 Y CB -0.900 37.051 38.460 -0.849 0.000 0.980 21 Y HN 0.521 nan 8.280 nan 0.000 0.493 22 T N -1.065 113.427 114.554 -0.102 0.000 2.699 22 T HA -0.315 4.023 4.350 -0.020 0.000 0.268 22 T C 2.078 176.690 174.700 -0.147 0.000 1.036 22 T CA 1.795 63.839 62.100 -0.092 0.000 1.147 22 T CB -0.669 68.190 68.868 -0.016 0.000 0.862 22 T HN 0.391 nan 8.240 nan 0.000 0.446 23 R N 1.825 122.244 120.500 -0.136 0.000 2.091 23 R HA 0.078 4.406 4.340 -0.020 0.000 0.238 23 R C 1.888 178.095 176.300 -0.154 0.000 1.136 23 R CA 1.365 57.395 56.100 -0.118 0.000 0.959 23 R CB -0.551 29.693 30.300 -0.093 0.000 0.856 23 R HN 0.506 nan 8.270 nan 0.000 0.437 24 A N 0.828 123.514 122.820 -0.225 0.000 2.797 24 A HA 0.233 4.541 4.320 -0.020 0.000 0.287 24 A C -0.589 176.789 177.584 -0.343 0.000 1.369 24 A CA -0.270 51.622 52.037 -0.242 0.000 0.968 24 A CB 0.201 19.065 19.000 -0.227 0.000 1.069 24 A HN 0.176 nan 8.150 nan 0.000 0.571 25 T N -0.591 113.772 114.554 -0.318 0.000 2.918 25 T HA 0.225 4.563 4.350 -0.020 0.000 0.286 25 T C 0.188 174.783 174.700 -0.175 0.000 1.026 25 T CA -0.409 61.492 62.100 -0.332 0.000 1.031 25 T CB 1.252 69.907 68.868 -0.356 0.000 1.046 25 T HN 0.397 nan 8.240 nan 0.000 0.479 26 c N 5.068 123.585 118.600 -0.137 0.000 2.447 26 c HA 0.168 4.726 4.570 -0.020 0.000 0.402 26 c C 0.469 174.527 174.090 -0.053 0.000 1.473 26 c CA 0.252 56.536 56.329 -0.076 0.000 1.402 26 c CB -2.552 39.927 42.510 -0.052 0.000 2.435 26 c HN 0.877 nan 8.230 nan 0.000 0.626 27 Q N 6.442 126.217 119.800 -0.042 0.000 2.626 27 Q HA 0.699 5.027 4.340 -0.020 0.000 0.300 27 Q C -3.095 172.903 176.000 -0.002 0.000 0.988 27 Q CA -1.849 53.941 55.803 -0.021 0.000 0.761 27 Q CB 1.792 30.513 28.738 -0.028 0.000 1.494 27 Q HN 0.354 nan 8.270 nan 0.000 0.439 28 P HA 0.195 nan 4.420 nan 0.000 0.280 28 P C -1.246 176.057 177.300 0.004 0.000 1.244 28 P CA -0.038 63.078 63.100 0.028 0.000 0.784 28 P CB 0.761 32.490 31.700 0.049 0.000 0.913 29 R N 0.735 121.231 120.500 -0.006 0.000 2.734 29 R HA 0.501 4.829 4.340 -0.020 0.000 0.271 29 R C -0.943 175.341 176.300 -0.027 0.000 1.021 29 R CA -1.136 54.953 56.100 -0.018 0.000 0.893 29 R CB 0.826 31.112 30.300 -0.024 0.000 1.244 29 R HN 0.247 nan 8.270 nan 0.000 0.464 30 E N 1.089 121.273 120.200 -0.026 0.000 2.257 30 E HA 0.365 4.703 4.350 -0.020 0.000 0.278 30 E C -0.715 175.865 176.600 -0.033 0.000 1.049 30 E CA -0.709 55.673 56.400 -0.030 0.000 0.876 30 E CB 1.421 31.108 29.700 -0.022 0.000 1.035 30 E HN 0.296 nan 8.360 nan 0.000 0.419 31 V N 4.359 124.248 119.914 -0.042 0.000 2.577 31 V HA 0.184 4.292 4.120 -0.020 0.000 0.303 31 V C -0.266 175.804 176.094 -0.041 0.000 1.042 31 V CA -1.150 61.125 62.300 -0.041 0.000 0.872 31 V CB 2.078 33.873 31.823 -0.047 0.000 0.998 31 V HN 0.667 nan 8.190 nan 0.000 0.423 32 V N 5.620 125.515 119.914 -0.032 0.000 2.655 32 V HA 0.321 4.429 4.120 -0.020 0.000 0.300 32 V C 0.093 176.169 176.094 -0.031 0.000 1.044 32 V CA 0.144 62.427 62.300 -0.028 0.000 1.095 32 V CB 1.305 33.115 31.823 -0.021 0.000 0.952 32 V HN 0.584 nan 8.190 nan 0.000 0.485 33 V N 6.511 126.406 119.914 -0.031 0.000 2.808 33 V HA 0.429 4.537 4.120 -0.020 0.000 0.308 33 V C -2.313 173.766 176.094 -0.025 0.000 1.099 33 V CA -1.624 60.656 62.300 -0.032 0.000 0.920 33 V CB 2.582 34.378 31.823 -0.045 0.000 1.014 33 V HN 0.738 nan 8.190 nan 0.000 0.425 34 P HA 0.209 nan 4.420 nan 0.000 0.272 34 P C -0.679 176.611 177.300 -0.017 0.000 1.254 34 P CA -0.435 62.655 63.100 -0.017 0.000 0.795 34 P CB 0.448 32.139 31.700 -0.014 0.000 1.022 35 L N 0.545 121.760 121.223 -0.014 0.000 2.426 35 L HA 0.185 4.513 4.340 -0.020 0.000 0.271 35 L C 0.780 177.643 176.870 -0.012 0.000 1.169 35 L CA 0.637 55.469 54.840 -0.013 0.000 0.836 35 L CB -0.349 41.704 42.059 -0.010 0.000 1.112 35 L HN 0.419 nan 8.230 nan 0.000 0.465 36 T N 0.434 114.981 114.554 -0.012 0.000 2.888 36 T HA 0.257 4.595 4.350 -0.020 0.000 0.301 36 T C 0.219 174.914 174.700 -0.008 0.000 1.001 36 T CA -0.964 61.129 62.100 -0.012 0.000 1.147 36 T CB 0.200 69.061 68.868 -0.012 0.000 0.931 36 T HN 0.268 nan 8.240 nan 0.000 0.541 37 V N 3.833 123.743 119.914 -0.008 0.000 2.479 37 V HA 0.424 4.532 4.120 -0.020 0.000 0.284 37 V C 1.459 177.550 176.094 -0.005 0.000 0.981 37 V CA 1.730 64.026 62.300 -0.006 0.000 1.139 37 V CB -1.764 30.056 31.823 -0.005 0.000 0.947 37 V HN 1.326 nan 8.190 nan 0.000 0.468 38 E N 3.448 123.645 120.200 -0.004 0.000 3.008 38 E HA -0.125 4.213 4.350 -0.020 0.000 0.148 38 E C 0.747 177.345 176.600 -0.003 0.000 0.614 38 E CA 0.541 56.939 56.400 -0.003 0.000 2.773 38 E CB -1.468 nan 29.700 nan 0.000 2.423 38 E HN 0.514 nan 8.360 nan 0.000 0.753 39 L N 0.678 121.898 121.223 -0.004 0.000 2.640 39 L HA 0.447 4.775 4.340 -0.020 0.000 0.230 39 L C 2.287 179.154 176.870 -0.004 0.000 1.123 39 L CA 0.932 55.769 54.840 -0.004 0.000 0.900 39 L CB 0.379 42.435 42.059 -0.004 0.000 1.146 39 L HN 0.545 nan 8.230 nan 0.000 0.484 40 M N -1.661 117.936 119.600 -0.005 0.000 2.541 40 M HA 0.103 4.571 4.480 -0.020 0.000 0.252 40 M C 1.837 178.135 176.300 -0.004 0.000 1.125 40 M CA 0.874 56.171 55.300 -0.005 0.000 1.091 40 M CB -0.161 32.436 32.600 -0.005 0.000 1.420 40 M HN 0.339 nan 8.290 nan 0.000 0.486 41 G N -0.058 108.740 108.800 -0.003 0.000 2.662 41 G HA2 -0.000 3.948 3.960 -0.020 0.000 0.212 41 G HA3 -0.000 3.948 3.960 -0.020 0.000 0.212 41 G C 0.562 175.461 174.900 -0.002 0.000 1.141 41 G CA -0.030 45.068 45.100 -0.003 0.000 0.797 41 G HN 0.285 nan 8.290 nan 0.000 0.531 42 T N 1.496 116.048 114.554 -0.002 0.000 2.939 42 T HA 0.137 4.475 4.350 -0.020 0.000 0.312 42 T C 0.559 175.258 174.700 -0.002 0.000 1.064 42 T CA -0.077 62.022 62.100 -0.002 0.000 1.136 42 T CB 1.627 70.494 68.868 -0.002 0.000 1.035 42 T HN -0.033 nan 8.240 nan 0.000 0.538 43 V N 2.818 122.732 119.914 -0.002 0.000 2.341 43 V HA 0.479 4.587 4.120 -0.020 0.000 0.248 43 V C 0.564 176.657 176.094 -0.002 0.000 1.107 43 V CA -0.304 61.995 62.300 -0.002 0.000 1.069 43 V CB -1.076 30.746 31.823 -0.001 0.000 1.177 43 V HN 1.052 nan 8.190 nan 0.000 0.492 44 A N 3.982 126.801 122.820 -0.002 0.000 2.517 44 A HA 0.564 4.872 4.320 -0.020 0.000 0.297 44 A C 0.682 178.265 177.584 -0.002 0.000 1.050 44 A CA -0.672 51.364 52.037 -0.002 0.000 0.694 44 A CB 1.571 20.570 19.000 -0.002 0.000 1.277 44 A HN 0.528 nan 8.150 nan 0.000 0.400 45 K N 0.242 120.641 120.400 -0.002 0.000 2.148 45 K HA -0.027 4.281 4.320 -0.020 0.000 0.204 45 K C 0.548 177.147 176.600 -0.002 0.000 1.050 45 K CA 1.598 57.884 56.287 -0.002 0.000 0.942 45 K CB 0.100 32.599 32.500 -0.002 0.000 0.724 45 K HN 0.733 nan 8.250 nan 0.000 0.446 46 Q N -0.292 119.507 119.800 -0.002 0.000 2.472 46 Q HA 0.340 4.667 4.340 -0.020 0.000 0.281 46 Q C -2.009 173.990 176.000 -0.003 0.000 0.997 46 Q CA -0.638 55.163 55.803 -0.003 0.000 0.828 46 Q CB 1.650 30.386 28.738 -0.003 0.000 1.443 46 Q HN 0.065 nan 8.270 nan 0.000 0.390 47 L N 2.514 123.735 121.223 -0.004 0.000 2.319 47 L HA 0.622 4.950 4.340 -0.020 0.000 0.281 47 L C -1.052 175.815 176.870 -0.004 0.000 1.005 47 L CA -0.772 54.066 54.840 -0.004 0.000 0.828 47 L CB 1.896 43.953 42.059 -0.004 0.000 1.227 47 L HN 0.312 nan 8.230 nan 0.000 0.415 48 V N 4.577 124.488 119.914 -0.004 0.000 2.409 48 V HA 0.490 4.598 4.120 -0.020 0.000 0.291 48 V C -1.964 174.127 176.094 -0.004 0.000 1.020 48 V CA -1.408 60.890 62.300 -0.004 0.000 0.848 48 V CB 1.722 33.543 31.823 -0.004 0.000 0.990 48 V HN 0.553 nan 8.190 nan 0.000 0.430 49 P HA 0.323 nan 4.420 nan 0.000 0.279 49 P C 0.455 177.751 177.300 -0.007 0.000 1.276 49 P CA -0.459 62.637 63.100 -0.006 0.000 0.801 49 P CB 1.045 32.741 31.700 -0.007 0.000 1.127 50 S N -1.421 114.275 115.700 -0.007 0.000 2.562 50 S HA 0.099 4.557 4.470 -0.020 0.000 0.221 50 S C 0.826 175.420 174.600 -0.010 0.000 0.975 50 S CA 0.043 58.239 58.200 -0.008 0.000 0.918 50 S CB -0.882 62.314 63.200 -0.007 0.000 0.772 50 S HN 0.708 nan 8.310 nan 0.000 0.531 51 C N -0.089 119.205 119.300 -0.011 0.000 3.173 51 C HA 0.920 5.368 4.460 -0.020 0.000 0.310 51 C C -0.748 174.233 174.990 -0.015 0.000 1.306 51 C CA -1.313 57.696 59.018 -0.014 0.000 1.426 51 C CB 1.012 28.744 27.740 -0.014 0.000 1.800 51 C HN 0.155 nan 8.230 nan 0.000 0.470 52 V N -0.356 119.547 119.914 -0.019 0.000 2.656 52 V HA 0.794 4.902 4.120 -0.020 0.000 0.307 52 V C -0.200 175.878 176.094 -0.026 0.000 1.051 52 V CA -0.203 62.085 62.300 -0.020 0.000 0.893 52 V CB 1.339 33.150 31.823 -0.019 0.000 0.999 52 V HN 1.004 nan 8.190 nan 0.000 0.426 53 T N 4.714 119.254 114.554 -0.024 0.000 2.780 53 T HA 0.620 4.958 4.350 -0.020 0.000 0.294 53 T C 0.176 174.854 174.700 -0.037 0.000 0.949 53 T CA -0.162 61.920 62.100 -0.030 0.000 1.074 53 T CB 1.031 69.886 68.868 -0.023 0.000 0.910 53 T HN 1.236 nan 8.240 nan 0.000 0.501 54 V N 1.585 121.465 119.914 -0.056 0.000 3.166 54 V HA 0.624 4.732 4.120 -0.020 0.000 0.317 54 V C -0.408 175.635 176.094 -0.085 0.000 1.136 54 V CA -1.302 60.950 62.300 -0.080 0.000 1.035 54 V CB 1.824 33.571 31.823 -0.127 0.000 1.110 54 V HN 0.765 nan 8.190 nan 0.000 0.450 55 Q N 1.319 121.056 119.800 -0.104 0.000 2.325 55 Q HA 0.555 4.883 4.340 -0.020 0.000 0.262 55 Q C -1.222 174.686 176.000 -0.154 0.000 0.968 55 Q CA -0.719 55.035 55.803 -0.082 0.000 0.877 55 Q CB 1.149 29.873 28.738 -0.024 0.000 1.253 55 Q HN 0.749 nan 8.270 nan 0.000 0.448 56 R N 2.002 122.440 120.500 -0.104 0.000 2.740 56 R HA 0.356 4.684 4.340 -0.020 0.000 0.273 56 R C -1.058 175.284 176.300 0.069 0.000 0.998 56 R CA -0.676 55.367 56.100 -0.095 0.000 0.900 56 R CB 1.415 31.620 30.300 -0.157 0.000 1.223 56 R HN 0.691 nan 8.270 nan 0.000 0.466 57 c N 2.529 121.264 118.600 0.224 0.000 2.667 57 c HA 0.336 4.894 4.570 -0.020 0.000 0.385 57 c C 1.363 175.480 174.090 0.045 0.000 1.299 57 c CA -0.040 56.353 56.329 0.107 0.000 1.554 57 c CB -1.339 41.216 42.510 0.076 0.000 2.275 57 c HN 0.786 nan 8.230 nan 0.000 0.588 58 G N 1.687 110.492 108.800 0.009 0.000 2.990 58 G HA2 0.800 4.748 3.960 -0.020 0.000 0.208 58 G HA3 0.800 4.748 3.960 -0.020 0.000 0.208 58 G C 0.237 175.114 174.900 -0.037 0.000 1.334 58 G CA 0.271 45.362 45.100 -0.015 0.000 1.024 58 G HN 1.380 nan 8.290 nan 0.000 0.574 59 G N -1.895 106.873 108.800 -0.055 0.000 2.598 59 G HA2 0.235 4.183 3.960 -0.020 0.000 0.244 59 G HA3 0.235 4.183 3.960 -0.020 0.000 0.244 59 G C 0.200 175.052 174.900 -0.079 0.000 1.302 59 G CA 0.526 45.574 45.100 -0.087 0.000 0.903 59 G HN 2.386 nan 8.290 nan 0.000 0.575 60 C N -2.409 116.825 119.300 -0.109 0.000 3.173 60 C HA 0.804 5.252 4.460 -0.020 0.000 0.310 60 C C 0.767 175.707 174.990 -0.083 0.000 1.306 60 C CA -0.538 58.433 59.018 -0.080 0.000 1.426 60 C CB 0.915 28.614 27.740 -0.068 0.000 1.800 60 C HN 1.332 nan 8.230 nan 0.000 0.470 61 c N 2.298 120.878 118.600 -0.033 0.000 2.403 61 c HA 0.611 5.169 4.570 -0.020 0.000 0.361 61 c C -0.675 173.440 174.090 0.042 0.000 1.274 61 c CA -0.342 55.987 56.329 0.000 0.000 2.433 61 c CB 0.497 43.014 42.510 0.010 0.000 2.323 61 c HN 0.861 nan 8.230 nan 0.000 0.614 62 P HA 0.185 nan 4.420 nan 0.000 0.255 62 P C -0.537 176.818 177.300 0.093 0.000 1.301 62 P CA 0.971 64.158 63.100 0.145 0.000 0.817 62 P CB 0.101 31.918 31.700 0.195 0.000 1.259 63 D N -0.928 119.508 120.400 0.060 0.000 2.602 63 D HA 0.095 4.723 4.640 -0.020 0.000 0.236 63 D C 0.561 176.879 176.300 0.030 0.000 1.209 63 D CA -0.465 53.562 54.000 0.044 0.000 0.831 63 D CB 1.908 42.730 40.800 0.038 0.000 1.478 63 D HN -0.295 nan 8.370 nan 0.000 0.438 64 D N 0.839 121.255 120.400 0.026 0.000 2.144 64 D HA -0.093 4.535 4.640 -0.020 0.000 0.199 64 D C 1.721 178.029 176.300 0.014 0.000 0.984 64 D CA 1.046 55.057 54.000 0.018 0.000 0.834 64 D CB 0.243 41.053 40.800 0.017 0.000 0.955 64 D HN 0.561 nan 8.370 nan 0.000 0.465 65 G N 0.898 109.708 108.800 0.016 0.000 2.404 65 G HA2 -0.092 3.856 3.960 -0.020 0.000 0.215 65 G HA3 -0.092 3.856 3.960 -0.020 0.000 0.215 65 G C 0.965 175.871 174.900 0.011 0.000 1.174 65 G CA 0.109 45.217 45.100 0.013 0.000 0.780 65 G HN 0.177 nan 8.290 nan 0.000 0.537 66 L N 1.401 122.632 121.223 0.014 0.000 2.349 66 L HA 0.373 4.701 4.340 -0.020 0.000 0.275 66 L C 0.031 176.904 176.870 0.005 0.000 1.115 66 L CA -0.478 54.369 54.840 0.011 0.000 0.820 66 L CB 1.208 43.278 42.059 0.018 0.000 1.135 66 L HN 0.447 nan 8.230 nan 0.000 0.445 67 E N 2.092 122.291 120.200 -0.001 0.000 2.199 67 E HA 0.262 4.600 4.350 -0.020 0.000 0.269 67 E C -1.181 175.412 176.600 -0.013 0.000 0.899 67 E CA -0.951 55.446 56.400 -0.006 0.000 0.772 67 E CB 1.889 31.585 29.700 -0.007 0.000 1.155 67 E HN 0.490 nan 8.360 nan 0.000 0.408 68 c N 4.564 123.155 118.600 -0.015 0.000 2.610 68 c HA 0.380 4.938 4.570 -0.020 0.000 0.382 68 c C 0.285 174.359 174.090 -0.026 0.000 1.287 68 c CA -0.190 56.126 56.329 -0.020 0.000 1.640 68 c CB -1.852 40.644 42.510 -0.022 0.000 2.335 68 c HN 0.511 nan 8.230 nan 0.000 0.577 69 V N 4.720 124.609 119.914 -0.041 0.000 3.046 69 V HA 0.826 4.934 4.120 -0.020 0.000 0.316 69 V C -2.774 173.255 176.094 -0.109 0.000 1.104 69 V CA -2.481 59.774 62.300 -0.076 0.000 1.006 69 V CB 1.841 33.623 31.823 -0.069 0.000 1.058 69 V HN 0.606 nan 8.190 nan 0.000 0.440 70 P HA 0.400 nan 4.420 nan 0.000 0.296 70 P C 0.326 177.537 177.300 -0.149 0.000 1.306 70 P CA -0.228 62.729 63.100 -0.240 0.000 0.818 70 P CB 1.359 32.683 31.700 -0.626 0.000 0.969 71 T N -0.636 113.871 114.554 -0.079 0.000 3.040 71 T HA 0.393 4.731 4.350 -0.020 0.000 0.250 71 T C 0.755 175.441 174.700 -0.022 0.000 1.058 71 T CA -0.170 61.904 62.100 -0.045 0.000 0.988 71 T CB -0.063 68.790 68.868 -0.024 0.000 0.993 71 T HN 0.470 nan 8.240 nan 0.000 0.519 72 G N 1.241 110.034 108.800 -0.012 0.000 2.740 72 G HA2 0.619 4.567 3.960 -0.020 0.000 0.296 72 G HA3 0.619 4.567 3.960 -0.020 0.000 0.296 72 G C -1.526 173.414 174.900 0.068 0.000 1.439 72 G CA -0.998 44.122 45.100 0.033 0.000 1.066 72 G HN 0.555 nan 8.290 nan 0.000 0.527 73 Q N 0.757 120.618 119.800 0.102 0.000 2.687 73 Q HA 0.729 5.057 4.340 -0.020 0.000 0.295 73 Q C -1.459 174.637 176.000 0.160 0.000 0.920 73 Q CA -1.236 54.636 55.803 0.114 0.000 0.766 73 Q CB 2.252 31.044 28.738 0.090 0.000 1.467 73 Q HN 0.855 nan 8.270 nan 0.000 0.415 74 H N -1.379 117.735 119.070 0.073 0.000 2.987 74 H HA 0.304 4.848 4.556 -0.021 0.000 0.316 74 H C -1.469 173.878 175.328 0.032 0.000 1.380 74 H CA -0.959 55.114 56.048 0.040 0.000 1.160 74 H CB 1.041 30.818 29.762 0.026 0.000 1.865 74 H HN 0.671 nan 8.280 nan 0.000 0.521 75 Q N 1.783 121.655 119.800 0.120 0.000 2.274 75 Q HA 0.358 4.686 4.340 -0.020 0.000 0.256 75 Q C 0.036 176.128 176.000 0.152 0.000 0.927 75 Q CA -0.804 55.035 55.803 0.061 0.000 0.939 75 Q CB 2.494 31.260 28.738 0.046 0.000 1.201 75 Q HN 0.418 nan 8.270 nan 0.000 0.426 76 V N 2.362 122.334 119.914 0.097 0.000 2.406 76 V HA 0.386 4.494 4.120 -0.020 0.000 0.272 76 V C 0.170 176.295 176.094 0.052 0.000 1.043 76 V CA -0.926 61.443 62.300 0.114 0.000 0.915 76 V CB 0.446 32.317 31.823 0.079 0.000 0.988 76 V HN 0.557 nan 8.190 nan 0.000 0.466 77 R N 5.882 126.410 120.500 0.047 0.000 2.234 77 R HA 0.704 5.031 4.340 -0.020 0.000 0.324 77 R C -0.119 176.193 176.300 0.019 0.000 1.054 77 R CA -0.069 56.045 56.100 0.025 0.000 0.912 77 R CB 0.791 31.103 30.300 0.020 0.000 1.030 77 R HN 0.917 nan 8.270 nan 0.000 0.455 78 M N 0.503 120.110 119.600 0.011 0.000 2.327 78 M HA 0.346 4.814 4.480 -0.020 0.000 0.298 78 M C -0.950 175.352 176.300 0.003 0.000 1.065 78 M CA -1.073 54.231 55.300 0.007 0.000 0.916 78 M CB 2.376 34.979 32.600 0.005 0.000 1.630 78 M HN 0.433 nan 8.290 nan 0.000 0.442 79 Q N 2.416 122.217 119.800 0.002 0.000 2.304 79 Q HA 0.572 4.900 4.340 -0.020 0.000 0.260 79 Q C -1.253 174.747 176.000 -0.001 0.000 0.965 79 Q CA -0.403 55.400 55.803 0.001 0.000 0.898 79 Q CB 1.158 29.896 28.738 0.001 0.000 1.196 79 Q HN 0.665 nan 8.270 nan 0.000 0.402 80 I N 2.686 123.255 120.570 -0.002 0.000 2.460 80 I HA 0.185 4.343 4.170 -0.020 0.000 0.298 80 I C -0.567 175.549 176.117 -0.002 0.000 0.989 80 I CA -1.007 60.292 61.300 -0.003 0.000 1.173 80 I CB 1.682 39.680 38.000 -0.004 0.000 1.338 80 I HN 0.632 nan 8.210 nan 0.000 0.456 81 L N 7.025 128.247 121.223 -0.003 0.000 2.319 81 L HA 0.374 4.702 4.340 -0.020 0.000 0.280 81 L C -0.390 176.479 176.870 -0.002 0.000 1.099 81 L CA 0.492 55.331 54.840 -0.002 0.000 0.828 81 L CB 0.090 42.147 42.059 -0.002 0.000 1.150 81 L HN 0.491 nan 8.230 nan 0.000 0.442 82 M N 7.261 126.860 119.600 -0.002 0.000 2.480 82 M HA 0.360 4.828 4.480 -0.020 0.000 0.320 82 M C -0.574 175.724 176.300 -0.002 0.000 1.141 82 M CA -0.273 55.025 55.300 -0.002 0.000 1.102 82 M CB 0.255 32.854 32.600 -0.002 0.000 1.249 82 M HN 0.413 nan 8.290 nan 0.000 0.446 83 I N 4.856 125.425 120.570 -0.002 0.000 2.742 83 I HA 0.046 4.204 4.170 -0.020 0.000 0.287 83 I C 0.663 176.779 176.117 -0.002 0.000 1.186 83 I CA 0.593 61.892 61.300 -0.002 0.000 1.417 83 I CB -0.274 37.725 38.000 -0.002 0.000 1.377 83 I HN 0.699 nan 8.210 nan 0.000 0.556 84 R N 4.694 125.193 120.500 -0.002 0.000 2.728 84 R HA 0.506 4.834 4.340 -0.020 0.000 0.274 84 R C -0.206 176.093 176.300 -0.001 0.000 1.032 84 R CA -0.099 56.000 56.100 -0.001 0.000 0.866 84 R CB 0.315 30.614 30.300 -0.001 0.000 1.263 84 R HN 0.733 nan 8.270 nan 0.000 0.475 85 Y N -1.039 119.260 120.300 -0.001 0.000 2.914 85 Y HA -0.303 4.235 4.550 -0.020 0.000 0.465 85 Y C -1.330 174.570 175.900 -0.001 0.000 1.209 85 Y CA 0.949 59.048 58.100 -0.001 0.000 2.458 85 Y CB -2.885 35.574 38.460 -0.001 0.000 1.245 85 Y HN 0.787 nan 8.280 nan 0.000 0.635 86 P HA 0.233 nan 4.420 nan 0.000 0.217 86 P C 0.529 177.829 177.300 -0.001 0.000 1.151 86 P CA 1.940 65.040 63.100 -0.001 0.000 0.828 86 P CB 0.130 31.829 31.700 -0.001 0.000 0.788 87 S N -0.797 114.902 115.700 -0.001 0.000 2.557 87 S HA 0.448 4.905 4.470 -0.020 0.000 0.291 87 S C -0.287 174.312 174.600 -0.001 0.000 1.116 87 S CA -0.503 57.696 58.200 -0.001 0.000 0.992 87 S CB 1.082 64.281 63.200 -0.001 0.000 1.028 87 S HN -0.072 nan 8.310 nan 0.000 0.484 88 S N 3.151 118.850 115.700 -0.001 0.000 2.585 88 S HA 0.439 4.897 4.470 -0.020 0.000 0.273 88 S C -0.046 174.553 174.600 -0.001 0.000 1.339 88 S CA -0.613 57.587 58.200 -0.001 0.000 1.028 88 S CB 0.852 64.051 63.200 -0.001 0.000 0.906 88 S HN 0.785 nan 8.310 nan 0.000 0.528 89 Q N 0.690 120.490 119.800 -0.001 0.000 2.605 89 Q HA 0.712 5.040 4.340 -0.020 0.000 0.296 89 Q C -1.625 174.374 176.000 -0.001 0.000 1.056 89 Q CA -1.061 54.741 55.803 -0.001 0.000 0.778 89 Q CB 0.797 29.535 28.738 -0.001 0.000 1.497 89 Q HN 0.496 nan 8.270 nan 0.000 0.443 90 L N 0.865 122.087 121.223 -0.001 0.000 2.289 90 L HA 0.766 5.094 4.340 -0.020 0.000 0.285 90 L C 0.119 176.989 176.870 -0.001 0.000 1.049 90 L CA -0.586 54.253 54.840 -0.001 0.000 0.804 90 L CB 1.607 43.666 42.059 -0.001 0.000 1.195 90 L HN 0.848 nan 8.230 nan 0.000 0.428 91 G N 1.488 110.288 108.800 -0.001 0.000 2.453 91 G HA2 0.484 4.432 3.960 -0.020 0.000 0.323 91 G HA3 0.484 4.432 3.960 -0.020 0.000 0.323 91 G C -1.376 173.524 174.900 0.000 0.000 1.198 91 G CA -0.376 44.724 45.100 -0.000 0.000 0.959 91 G HN 0.560 nan 8.290 nan 0.000 0.482 92 E N 0.888 121.088 120.200 0.001 0.000 2.167 92 E HA 0.430 4.768 4.350 -0.020 0.000 0.284 92 E C -0.249 176.352 176.600 0.002 0.000 1.016 92 E CA -0.462 55.939 56.400 0.002 0.000 0.817 92 E CB 1.032 30.734 29.700 0.003 0.000 1.080 92 E HN 0.446 nan 8.360 nan 0.000 0.397 93 M N 3.443 123.043 119.600 0.001 0.000 2.149 93 M HA 0.362 4.830 4.480 -0.020 0.000 0.342 93 M C -1.363 174.938 176.300 0.001 0.000 1.068 93 M CA -0.170 55.129 55.300 -0.001 0.000 0.991 93 M CB 1.287 33.884 32.600 -0.004 0.000 1.596 93 M HN 0.298 nan 8.290 nan 0.000 0.439 94 S N 5.647 121.348 115.700 0.001 0.000 2.482 94 S HA 0.852 5.310 4.470 -0.020 0.000 0.303 94 S C -1.176 173.420 174.600 -0.006 0.000 1.091 94 S CA -0.778 57.424 58.200 0.003 0.000 1.057 94 S CB 1.336 64.542 63.200 0.010 0.000 1.031 94 S HN 0.625 nan 8.310 nan 0.000 0.485 95 L N 0.033 121.247 121.223 -0.015 0.000 2.510 95 L HA 0.661 4.989 4.340 -0.020 0.000 0.252 95 L C -0.376 176.460 176.870 -0.057 0.000 1.091 95 L CA -1.106 53.714 54.840 -0.033 0.000 0.888 95 L CB 0.381 42.414 42.059 -0.044 0.000 1.507 95 L HN 0.578 nan 8.230 nan 0.000 0.407 96 E N 0.157 120.313 120.200 -0.073 0.000 2.290 96 E HA 0.322 4.659 4.350 -0.020 0.000 0.277 96 E C -0.977 175.477 176.600 -0.242 0.000 1.035 96 E CA 0.056 56.395 56.400 -0.102 0.000 0.873 96 E CB 0.683 30.364 29.700 -0.031 0.000 1.029 96 E HN 0.634 nan 8.360 nan 0.000 0.419 97 E N 3.599 123.599 120.200 -0.332 0.000 2.292 97 E HA 0.224 4.561 4.350 -0.020 0.000 0.272 97 E C -1.457 174.883 176.600 -0.432 0.000 0.881 97 E CA -0.708 55.397 56.400 -0.491 0.000 0.754 97 E CB 1.061 30.479 29.700 -0.470 0.000 1.201 97 E HN 0.635 nan 8.360 nan 0.000 0.425 98 H N 1.225 120.162 119.070 -0.221 0.000 2.458 98 H HA 0.227 4.771 4.556 -0.020 0.000 0.330 98 H C 0.581 175.893 175.328 -0.027 0.000 1.111 98 H CA -0.553 55.425 56.048 -0.117 0.000 1.245 98 H CB 1.798 31.521 29.762 -0.065 0.000 1.456 98 H HN 0.530 nan 8.280 nan 0.000 0.488 99 S N 2.113 117.919 115.700 0.177 0.000 2.527 99 S HA 0.016 4.474 4.470 -0.020 0.000 0.225 99 S C 0.575 175.231 174.600 0.094 0.000 1.046 99 S CA -0.232 58.064 58.200 0.160 0.000 0.929 99 S CB 0.190 63.512 63.200 0.203 0.000 0.851 99 S HN 0.450 nan 8.310 nan 0.000 0.565 100 Q N 0.364 120.207 119.800 0.071 0.000 2.241 100 Q HA 0.617 4.945 4.340 -0.020 0.000 0.254 100 Q C -1.163 174.844 176.000 0.012 0.000 0.917 100 Q CA -0.262 55.562 55.803 0.034 0.000 0.919 100 Q CB 1.446 30.198 28.738 0.023 0.000 1.237 100 Q HN 0.534 nan 8.270 nan 0.000 0.434 101 c N 1.589 120.192 118.600 0.005 0.000 2.771 101 c HA 0.779 5.337 4.570 -0.020 0.000 0.333 101 c C -0.551 173.529 174.090 -0.016 0.000 1.267 101 c CA -0.574 55.747 56.329 -0.013 0.000 1.721 101 c CB 1.909 44.419 42.510 -0.001 0.000 2.222 101 c HN 0.895 nan 8.230 nan 0.000 0.485 102 E N -0.383 119.803 120.200 -0.024 0.000 2.388 102 E HA 0.294 4.632 4.350 -0.020 0.000 0.289 102 E C -1.736 174.853 176.600 -0.017 0.000 0.944 102 E CA -0.373 56.017 56.400 -0.017 0.000 0.792 102 E CB 1.335 31.024 29.700 -0.017 0.000 1.239 102 E HN 0.751 nan 8.360 nan 0.000 0.412 103 c N 4.487 123.082 118.600 -0.008 0.000 2.416 103 c HA 0.402 4.960 4.570 -0.020 0.000 0.355 103 c C 0.079 174.168 174.090 -0.001 0.000 1.211 103 c CA -0.151 56.175 56.329 -0.004 0.000 1.699 103 c CB -1.279 41.234 42.510 0.005 0.000 2.310 103 c HN 0.426 nan 8.230 nan 0.000 0.539 104 R N 3.809 124.305 120.500 -0.006 0.000 2.854 104 R HA 0.467 4.795 4.340 -0.020 0.000 0.271 104 R C -2.775 173.524 176.300 -0.002 0.000 0.996 104 R CA -1.764 54.333 56.100 -0.005 0.000 0.961 104 R CB 1.249 31.541 30.300 -0.012 0.000 1.182 104 R HN 0.302 nan 8.270 nan 0.000 0.479 105 P HA 0.015 nan 4.420 nan 0.000 0.267 105 P C -0.379 176.920 177.300 -0.002 0.000 1.200 105 P CA 0.149 63.250 63.100 0.001 0.000 0.772 105 P CB 0.621 32.322 31.700 0.002 0.000 0.855 106 K N 1.756 122.156 120.400 -0.000 0.000 2.583 106 K HA 0.304 4.611 4.320 -0.020 0.000 0.266 106 K C 0.265 176.864 176.600 -0.002 0.000 1.037 106 K CA -0.393 55.893 56.287 -0.002 0.000 0.996 106 K CB 0.296 32.796 32.500 0.000 0.000 1.307 106 K HN 0.386 nan 8.250 nan 0.000 0.502 107 K N 0.522 120.921 120.400 -0.002 0.000 2.350 107 K HA 0.360 4.668 4.320 -0.020 0.000 0.241 107 K C -0.498 176.102 176.600 -0.001 0.000 0.994 107 K CA -1.113 55.173 56.287 -0.002 0.000 0.839 107 K CB 1.426 33.924 32.500 -0.003 0.000 1.244 107 K HN 0.079 nan 8.250 nan 0.000 0.443 108 K N 0.000 120.400 120.400 -0.000 0.000 2.780 108 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 108 K CA 0.000 56.287 56.287 0.000 0.000 0.838 108 K CB 0.000 32.500 32.500 0.001 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543