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 2i2p_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 0.000 174.570 174.600 -0.049 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 L N 2.697 123.884 121.223 -0.061 0.000 2.525 2 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 2 L C 0.998 177.819 176.870 -0.082 0.000 1.218 2 L CA -0.089 54.689 54.840 -0.104 0.000 0.878 2 L CB 0.425 42.430 42.059 -0.091 0.000 1.127 2 L HN 0.878 nan 8.230 nan 0.000 0.492 3 S N 0.359 116.001 115.700 -0.096 0.000 2.558 3 S HA -0.072 4.398 4.470 -0.000 0.000 0.291 3 S C 1.396 175.965 174.600 -0.052 0.000 1.306 3 S CA -0.132 58.027 58.200 -0.068 0.000 1.056 3 S CB 0.930 64.089 63.200 -0.068 0.000 0.836 3 S HN 0.844 nan 8.310 nan 0.000 0.504 4 T N -0.009 114.522 114.554 -0.038 0.000 2.849 4 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 4 T C 1.149 175.833 174.700 -0.028 0.000 1.066 4 T CA 1.526 63.608 62.100 -0.029 0.000 1.130 4 T CB -0.759 68.095 68.868 -0.022 0.000 0.864 4 T HN 0.831 nan 8.240 nan 0.000 0.481 5 E N 1.273 121.455 120.200 -0.030 0.000 2.358 5 E HA 0.256 4.605 4.350 -0.000 0.000 0.195 5 E C 2.378 178.960 176.600 -0.029 0.000 1.010 5 E CA 0.583 56.968 56.400 -0.025 0.000 0.856 5 E CB -0.230 29.456 29.700 -0.025 0.000 0.795 5 E HN 0.734 nan 8.360 nan 0.000 0.504 6 A N 1.735 124.530 122.820 -0.041 0.000 1.843 6 A HA -0.133 4.187 4.320 -0.000 0.000 0.213 6 A C 2.528 180.087 177.584 -0.043 0.000 1.239 6 A CA 1.668 53.676 52.037 -0.048 0.000 0.606 6 A CB -1.276 17.681 19.000 -0.073 0.000 0.903 6 A HN 0.324 nan 8.150 nan 0.000 0.455 7 T N -0.983 113.543 114.554 -0.046 0.000 2.649 7 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 7 T C 1.863 176.548 174.700 -0.025 0.000 1.036 7 T CA 2.512 64.587 62.100 -0.041 0.000 1.157 7 T CB -0.949 67.897 68.868 -0.036 0.000 0.861 7 T HN 0.836 nan 8.240 nan 0.000 0.445 8 A N 1.332 124.141 122.820 -0.017 0.000 2.131 8 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 8 A C 2.362 179.947 177.584 0.002 0.000 1.158 8 A CA 1.778 53.811 52.037 -0.006 0.000 0.665 8 A CB -0.678 18.318 19.000 -0.006 0.000 0.795 8 A HN 0.653 nan 8.150 nan 0.000 0.460 9 K N -0.633 119.766 120.400 -0.002 0.000 2.056 9 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 9 K C 1.880 178.498 176.600 0.029 0.000 1.035 9 K CA 1.012 57.306 56.287 0.011 0.000 0.955 9 K CB -0.325 32.176 32.500 0.002 0.000 0.769 9 K HN 0.303 nan 8.250 nan 0.000 0.447 10 I N 1.682 122.255 120.570 0.005 0.000 2.185 10 I HA -0.273 3.896 4.170 -0.000 0.000 0.246 10 I C 2.122 178.280 176.117 0.069 0.000 1.088 10 I CA 1.199 62.500 61.300 0.002 0.000 1.347 10 I CB -0.404 37.519 38.000 -0.128 0.000 1.041 10 I HN 0.096 nan 8.210 nan 0.000 0.415 11 V N -0.031 119.904 119.914 0.035 0.000 2.282 11 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 11 V C 2.360 178.510 176.094 0.093 0.000 1.057 11 V CA 2.657 64.994 62.300 0.061 0.000 1.032 11 V CB -0.607 31.233 31.823 0.028 0.000 0.645 11 V HN 0.618 nan 8.190 nan 0.000 0.447 12 S N -0.888 114.855 115.700 0.073 0.000 2.603 12 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 12 S C 1.625 176.276 174.600 0.085 0.000 0.972 12 S CA 1.163 59.401 58.200 0.064 0.000 0.935 12 S CB -0.143 63.082 63.200 0.042 0.000 0.769 12 S HN 0.837 nan 8.310 nan 0.000 0.536 13 E N -0.732 119.561 120.200 0.155 0.000 2.332 13 E HA 0.122 4.472 4.350 -0.000 0.000 0.202 13 E C 0.653 177.357 176.600 0.173 0.000 0.877 13 E CA 0.299 56.808 56.400 0.181 0.000 0.979 13 E CB 0.183 30.055 29.700 0.288 0.000 0.969 13 E HN 0.447 nan 8.360 nan 0.000 0.495 14 F N 0.752 120.703 119.950 0.003 0.000 2.602 14 F HA 0.316 4.844 4.527 0.001 0.000 0.284 14 F C 1.355 177.160 175.800 0.008 0.000 1.111 14 F CA 0.411 58.414 58.000 0.005 0.000 1.405 14 F CB -0.125 38.879 39.000 0.006 0.000 1.121 14 F HN -0.061 nan 8.300 nan 0.000 0.603 15 G N 1.801 110.716 108.800 0.191 0.000 2.109 15 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.249 15 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.249 15 G C 1.264 176.205 174.900 0.068 0.000 1.126 15 G CA -0.180 44.984 45.100 0.106 0.000 0.923 15 G HN 0.015 nan 8.290 nan 0.000 0.439 16 R N 1.421 121.958 120.500 0.061 0.000 2.140 16 R HA -0.123 4.217 4.340 -0.000 0.000 0.250 16 R C 0.119 176.436 176.300 0.027 0.000 1.150 16 R CA 1.723 57.847 56.100 0.041 0.000 0.966 16 R CB -0.142 30.185 30.300 0.045 0.000 0.869 16 R HN 0.661 nan 8.270 nan 0.000 0.445 17 D N -1.723 118.694 120.400 0.029 0.000 2.527 17 D HA 0.304 4.944 4.640 -0.000 0.000 0.233 17 D C -1.056 175.258 176.300 0.023 0.000 1.063 17 D CA -0.354 53.659 54.000 0.022 0.000 0.880 17 D CB 1.602 42.413 40.800 0.019 0.000 1.457 17 D HN 0.172 nan 8.370 nan 0.000 0.475 18 A N 2.067 124.897 122.820 0.018 0.000 2.567 18 A HA -0.004 4.316 4.320 -0.000 0.000 0.263 18 A C 0.634 178.230 177.584 0.019 0.000 1.030 18 A CA 0.579 52.627 52.037 0.018 0.000 0.833 18 A CB -0.977 18.031 19.000 0.012 0.000 0.924 18 A HN 0.717 nan 8.150 nan 0.000 0.518 19 N N 1.235 119.949 118.700 0.024 0.000 2.501 19 N HA -0.146 4.594 4.740 -0.000 0.000 0.291 19 N C -1.184 174.338 175.510 0.020 0.000 1.304 19 N CA 1.400 54.462 53.050 0.021 0.000 0.686 19 N CB -0.469 38.027 38.487 0.015 0.000 0.924 19 N HN 0.995 nan 8.380 nan 0.000 0.533 20 D N 0.245 120.660 120.400 0.025 0.000 2.861 20 D HA 0.273 4.913 4.640 -0.000 0.000 0.216 20 D C -0.826 175.488 176.300 0.023 0.000 1.323 20 D CA -0.489 53.524 54.000 0.022 0.000 0.917 20 D CB 0.483 41.298 40.800 0.025 0.000 1.582 20 D HN 0.282 nan 8.370 nan 0.000 0.576 21 T N -0.371 114.191 114.554 0.014 0.000 3.042 21 T HA 0.666 5.016 4.350 -0.000 0.000 0.356 21 T C 0.680 175.381 174.700 0.003 0.000 1.233 21 T CA 0.059 62.164 62.100 0.009 0.000 1.038 21 T CB 0.732 69.601 68.868 0.001 0.000 1.089 21 T HN 0.696 nan 8.240 nan 0.000 0.531 22 G N 1.970 110.773 108.800 0.005 0.000 4.178 22 G HA2 0.171 4.131 3.960 -0.000 0.000 0.188 22 G HA3 0.171 4.131 3.960 -0.000 0.000 0.188 22 G C 0.369 175.262 174.900 -0.011 0.000 0.968 22 G CA 0.121 45.216 45.100 -0.008 0.000 0.965 22 G HN 1.004 nan 8.290 nan 0.000 0.396 23 S N 1.122 116.830 115.700 0.013 0.000 2.580 23 S HA 0.348 4.817 4.470 -0.000 0.000 0.266 23 S C 2.052 176.674 174.600 0.037 0.000 1.354 23 S CA 1.367 59.584 58.200 0.028 0.000 1.008 23 S CB 1.178 64.410 63.200 0.055 0.000 0.898 23 S HN 1.022 nan 8.310 nan 0.000 0.555 24 T N 0.402 114.990 114.554 0.056 0.000 2.652 24 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 24 T C 1.428 176.194 174.700 0.110 0.000 1.039 24 T CA 1.731 63.879 62.100 0.079 0.000 1.153 24 T CB -1.124 67.829 68.868 0.141 0.000 0.863 24 T HN 0.731 nan 8.240 nan 0.000 0.428 25 E N 0.934 121.218 120.200 0.140 0.000 2.108 25 E HA -0.145 4.204 4.350 -0.000 0.000 0.203 25 E C 2.378 179.125 176.600 0.245 0.000 1.022 25 E CA 1.810 58.339 56.400 0.216 0.000 0.823 25 E CB -0.717 29.088 29.700 0.175 0.000 0.744 25 E HN 0.649 nan 8.360 nan 0.000 0.456 26 V N -0.293 119.711 119.914 0.149 0.000 2.407 26 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 26 V C 2.204 178.307 176.094 0.016 0.000 1.041 26 V CA 1.323 63.676 62.300 0.088 0.000 1.040 26 V CB -0.705 31.157 31.823 0.065 0.000 0.671 26 V HN 0.137 nan 8.190 nan 0.000 0.455 27 Q N 0.671 120.484 119.800 0.022 0.000 1.985 27 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 27 Q C 2.523 178.517 176.000 -0.010 0.000 0.996 27 Q CA 2.196 57.998 55.803 -0.001 0.000 0.851 27 Q CB -0.813 27.925 28.738 -0.001 0.000 0.921 27 Q HN 0.582 nan 8.270 nan 0.000 0.418 28 V N 1.420 121.343 119.914 0.016 0.000 2.219 28 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 28 V C 2.487 178.539 176.094 -0.071 0.000 1.053 28 V CA 2.266 64.571 62.300 0.008 0.000 1.009 28 V CB -1.413 30.448 31.823 0.064 0.000 0.636 28 V HN 0.454 nan 8.190 nan 0.000 0.445 29 A N -0.482 122.236 122.820 -0.169 0.000 1.903 29 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 29 A C 2.204 179.611 177.584 -0.295 0.000 1.191 29 A CA 2.560 54.324 52.037 -0.455 0.000 0.638 29 A CB -0.788 17.521 19.000 -1.150 0.000 0.823 29 A HN 0.470 nan 8.150 nan 0.000 0.451 30 L N -1.016 120.090 121.223 -0.195 0.000 2.131 30 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 30 L C 2.225 179.049 176.870 -0.077 0.000 1.092 30 L CA 1.242 56.009 54.840 -0.122 0.000 0.759 30 L CB -0.190 41.824 42.059 -0.075 0.000 0.903 30 L HN 0.302 nan 8.230 nan 0.000 0.435 31 L N -1.550 119.637 121.223 -0.060 0.000 2.071 31 L HA -0.092 4.248 4.340 -0.000 0.000 0.201 31 L C 2.423 179.282 176.870 -0.018 0.000 1.076 31 L CA 1.767 56.593 54.840 -0.024 0.000 0.755 31 L CB -1.668 40.387 42.059 -0.007 0.000 0.915 31 L HN 0.200 nan 8.230 nan 0.000 0.445 32 T N 0.665 115.199 114.554 -0.034 0.000 2.721 32 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 32 T C 1.912 176.603 174.700 -0.015 0.000 1.038 32 T CA 1.475 63.563 62.100 -0.020 0.000 1.145 32 T CB -0.183 68.664 68.868 -0.036 0.000 0.858 32 T HN 0.435 nan 8.240 nan 0.000 0.459 33 A N 1.343 124.133 122.820 -0.051 0.000 1.834 33 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 33 A C 2.306 179.907 177.584 0.029 0.000 1.203 33 A CA 1.469 53.485 52.037 -0.035 0.000 0.621 33 A CB -0.815 18.136 19.000 -0.082 0.000 0.841 33 A HN 0.315 nan 8.150 nan 0.000 0.446 34 Q N -0.403 119.413 119.800 0.027 0.000 2.248 34 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 34 Q C 2.016 178.097 176.000 0.135 0.000 0.984 34 Q CA 1.290 57.143 55.803 0.084 0.000 0.875 34 Q CB -0.430 28.343 28.738 0.058 0.000 0.910 34 Q HN 0.811 nan 8.270 nan 0.000 0.433 35 I N -0.069 120.560 120.570 0.098 0.000 2.286 35 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 35 I C 1.693 177.880 176.117 0.117 0.000 1.104 35 I CA 0.849 62.214 61.300 0.108 0.000 1.397 35 I CB -0.289 37.749 38.000 0.063 0.000 1.072 35 I HN 0.252 nan 8.210 nan 0.000 0.417 36 N N -0.306 118.452 118.700 0.097 0.000 2.188 36 N HA -0.228 4.512 4.740 -0.000 0.000 0.184 36 N C 1.889 177.475 175.510 0.126 0.000 1.018 36 N CA 0.900 54.005 53.050 0.092 0.000 0.858 36 N CB -0.187 38.340 38.487 0.068 0.000 0.989 36 N HN 0.347 nan 8.380 nan 0.000 0.426 37 H N 1.616 120.715 119.070 0.048 0.000 2.261 37 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 37 H C 2.024 177.401 175.328 0.081 0.000 1.067 37 H CA 1.333 57.407 56.048 0.044 0.000 1.297 37 H CB -0.450 29.323 29.762 0.019 0.000 1.377 37 H HN 0.041 nan 8.280 nan 0.000 0.492 38 L N 0.550 121.827 121.223 0.090 0.000 2.189 38 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 38 L C 2.734 179.748 176.870 0.239 0.000 1.097 38 L CA 1.444 56.354 54.840 0.116 0.000 0.764 38 L CB -0.513 41.759 42.059 0.355 0.000 0.900 38 L HN 0.517 nan 8.230 nan 0.000 0.436 39 Q N 0.309 120.230 119.800 0.202 0.000 2.077 39 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 39 Q C 2.074 178.131 176.000 0.095 0.000 0.989 39 Q CA 2.233 58.143 55.803 0.178 0.000 0.853 39 Q CB -0.292 28.501 28.738 0.093 0.000 0.907 39 Q HN 0.561 nan 8.270 nan 0.000 0.418 40 G N -0.417 108.381 108.800 -0.004 0.000 2.421 40 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 40 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 40 G C 1.247 176.093 174.900 -0.091 0.000 1.171 40 G CA 1.188 46.255 45.100 -0.056 0.000 0.775 40 G HN 0.614 nan 8.290 nan 0.000 0.543 41 H N 0.405 119.327 119.070 -0.246 0.000 2.289 41 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 41 H C 2.111 177.263 175.328 -0.293 0.000 1.095 41 H CA 1.852 57.704 56.048 -0.327 0.000 1.256 41 H CB -0.688 28.803 29.762 -0.452 0.000 1.359 41 H HN 0.361 nan 8.280 nan 0.000 0.487 42 F N 0.152 119.876 119.950 -0.378 0.000 2.451 42 F HA 0.006 4.532 4.527 -0.000 0.000 0.299 42 F C 2.649 178.299 175.800 -0.249 0.000 1.101 42 F CA 0.581 58.361 58.000 -0.367 0.000 1.436 42 F CB -0.270 38.633 39.000 -0.162 0.000 1.074 42 F HN 0.372 nan 8.300 nan 0.000 0.553 43 A N -0.560 122.230 122.820 -0.049 0.000 2.248 43 A HA -0.086 4.234 4.320 -0.000 0.000 0.210 43 A C 0.823 178.326 177.584 -0.135 0.000 1.174 43 A CA 0.599 52.600 52.037 -0.059 0.000 0.750 43 A CB -0.548 18.422 19.000 -0.050 0.000 0.780 43 A HN 0.409 nan 8.150 nan 0.000 0.478 44 E N -2.120 117.920 120.200 -0.266 0.000 2.277 44 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 44 E C 0.217 176.554 176.600 -0.437 0.000 0.901 44 E CA -0.448 55.700 56.400 -0.421 0.000 0.782 44 E CB 0.765 30.081 29.700 -0.640 0.000 1.228 44 E HN 0.504 nan 8.360 nan 0.000 0.424 45 H N 2.523 121.537 119.070 -0.094 0.000 4.702 45 H HA -0.306 4.250 4.556 -0.000 0.000 0.069 45 H C 0.295 175.577 175.328 -0.077 0.000 0.593 45 H CA 1.635 57.631 56.048 -0.088 0.000 1.050 45 H CB -1.027 28.664 29.762 -0.119 0.000 0.788 45 H HN 0.716 nan 8.280 nan 0.000 0.820 46 K N 0.045 120.482 120.400 0.062 0.000 3.363 46 K HA -0.309 4.011 4.320 -0.000 0.000 0.313 46 K C 0.439 177.017 176.600 -0.036 0.000 1.259 46 K CA 1.859 58.171 56.287 0.042 0.000 0.942 46 K CB -0.931 31.578 32.500 0.014 0.000 1.229 46 K HN 0.527 nan 8.250 nan 0.000 0.440 47 K N 0.601 120.961 120.400 -0.068 0.000 2.355 47 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 47 K C 0.257 176.667 176.600 -0.317 0.000 1.039 47 K CA -0.131 56.004 56.287 -0.254 0.000 1.075 47 K CB 0.413 32.839 32.500 -0.123 0.000 0.870 47 K HN 0.095 nan 8.250 nan 0.000 0.540 48 D N 1.938 122.292 120.400 -0.076 0.000 2.541 48 D HA -0.062 4.578 4.640 -0.000 0.000 0.231 48 D C 0.209 176.608 176.300 0.166 0.000 1.163 48 D CA 0.276 54.315 54.000 0.065 0.000 1.077 48 D CB 0.027 40.920 40.800 0.156 0.000 1.110 48 D HN 0.201 nan 8.370 nan 0.000 0.499 49 H N 1.330 120.552 119.070 0.254 0.000 2.570 49 H HA -0.053 4.503 4.556 -0.000 0.000 0.280 49 H C 0.601 175.983 175.328 0.090 0.000 1.038 49 H CA 0.703 56.843 56.048 0.153 0.000 1.186 49 H CB 0.310 30.121 29.762 0.082 0.000 1.339 49 H HN 0.557 nan 8.280 nan 0.000 0.615 50 H N -1.590 117.586 119.070 0.177 0.000 2.338 50 H HA 0.139 4.695 4.556 -0.000 0.000 0.291 50 H C 2.274 177.700 175.328 0.163 0.000 0.989 50 H CA 0.865 56.996 56.048 0.138 0.000 1.281 50 H CB 0.134 29.956 29.762 0.100 0.000 1.484 50 H HN 0.017 nan 8.280 nan 0.000 0.576 51 S N 0.726 116.639 115.700 0.356 0.000 2.400 51 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 51 S C 2.072 176.969 174.600 0.496 0.000 1.025 51 S CA 1.522 59.943 58.200 0.368 0.000 0.993 51 S CB -0.087 63.322 63.200 0.349 0.000 0.808 51 S HN 0.269 nan 8.310 nan 0.000 0.478 52 R N 1.410 122.178 120.500 0.447 0.000 2.096 52 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 52 R C 2.417 178.723 176.300 0.011 0.000 1.127 52 R CA 1.110 57.241 56.100 0.052 0.000 0.968 52 R CB -0.115 30.148 30.300 -0.061 0.000 0.861 52 R HN 0.255 nan 8.270 nan 0.000 0.440 53 R N -0.625 119.919 120.500 0.074 0.000 2.094 53 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 53 R C 2.316 178.644 176.300 0.047 0.000 1.137 53 R CA 1.686 57.806 56.100 0.033 0.000 0.943 53 R CB -0.888 29.427 30.300 0.026 0.000 0.850 53 R HN 0.473 nan 8.270 nan 0.000 0.433 54 G N 1.579 110.439 108.800 0.100 0.000 2.469 54 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 54 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 54 G C 1.408 176.363 174.900 0.092 0.000 1.150 54 G CA 0.709 45.869 45.100 0.101 0.000 0.763 54 G HN 0.243 nan 8.290 nan 0.000 0.561 55 L N 0.250 121.540 121.223 0.111 0.000 2.043 55 L HA -0.038 4.301 4.340 -0.000 0.000 0.212 55 L C 2.691 179.555 176.870 -0.010 0.000 1.075 55 L CA 1.526 56.396 54.840 0.050 0.000 0.752 55 L CB -0.292 41.666 42.059 -0.169 0.000 0.891 55 L HN 0.254 nan 8.230 nan 0.000 0.432 56 L N -1.153 120.051 121.223 -0.031 0.000 2.007 56 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 56 L C 2.783 179.651 176.870 -0.003 0.000 1.073 56 L CA 1.170 55.992 54.840 -0.029 0.000 0.744 56 L CB -0.765 41.272 42.059 -0.036 0.000 0.898 56 L HN 0.277 nan 8.230 nan 0.000 0.435 57 R N 1.300 121.805 120.500 0.008 0.000 2.134 57 R HA -0.253 4.087 4.340 -0.000 0.000 0.248 57 R C 2.200 178.511 176.300 0.017 0.000 1.143 57 R CA 2.697 58.805 56.100 0.014 0.000 0.957 57 R CB -0.501 29.812 30.300 0.022 0.000 0.867 57 R HN 0.522 nan 8.270 nan 0.000 0.441 58 M N -1.589 118.026 119.600 0.026 0.000 2.236 58 M HA -0.018 4.462 4.480 -0.000 0.000 0.266 58 M C 2.116 178.430 176.300 0.022 0.000 1.070 58 M CA 1.346 56.662 55.300 0.026 0.000 1.137 58 M CB -0.501 32.122 32.600 0.039 0.000 1.378 58 M HN -0.126 nan 8.290 nan 0.000 0.426 59 V N 2.219 122.144 119.914 0.018 0.000 2.358 59 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 59 V C 2.886 178.988 176.094 0.014 0.000 1.047 59 V CA 2.285 64.593 62.300 0.014 0.000 1.035 59 V CB -0.620 31.202 31.823 -0.000 0.000 0.658 59 V HN 0.754 nan 8.190 nan 0.000 0.452 60 S N -0.240 115.465 115.700 0.009 0.000 2.442 60 S HA -0.314 4.156 4.470 -0.000 0.000 0.236 60 S C 1.879 176.489 174.600 0.017 0.000 1.007 60 S CA 1.740 59.946 58.200 0.010 0.000 0.965 60 S CB -0.408 62.795 63.200 0.004 0.000 0.773 60 S HN 0.749 nan 8.310 nan 0.000 0.504 61 Q N 1.274 121.084 119.800 0.018 0.000 2.212 61 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 61 Q C 2.357 178.375 176.000 0.031 0.000 0.950 61 Q CA 0.376 56.191 55.803 0.020 0.000 0.863 61 Q CB -0.098 28.648 28.738 0.014 0.000 0.944 61 Q HN 0.636 nan 8.270 nan 0.000 0.465 62 R N 0.866 121.385 120.500 0.032 0.000 2.103 62 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 62 R C 2.592 178.930 176.300 0.063 0.000 1.132 62 R CA 2.423 58.550 56.100 0.044 0.000 0.925 62 R CB -0.291 30.032 30.300 0.038 0.000 0.842 62 R HN 0.331 nan 8.270 nan 0.000 0.430 63 R N 0.504 121.038 120.500 0.057 0.000 2.120 63 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 63 R C 2.192 178.530 176.300 0.064 0.000 1.123 63 R CA 1.759 57.899 56.100 0.067 0.000 0.975 63 R CB -0.442 29.886 30.300 0.048 0.000 0.866 63 R HN 0.211 nan 8.270 nan 0.000 0.446 64 K N 1.357 121.787 120.400 0.050 0.000 1.965 64 K HA -0.102 4.218 4.320 -0.000 0.000 0.214 64 K C 2.190 178.833 176.600 0.070 0.000 1.046 64 K CA 1.710 58.025 56.287 0.048 0.000 0.944 64 K CB -0.184 32.336 32.500 0.033 0.000 0.726 64 K HN 0.215 nan 8.250 nan 0.000 0.441 65 L N 1.229 122.493 121.223 0.068 0.000 2.079 65 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 65 L C 2.540 179.502 176.870 0.152 0.000 1.081 65 L CA 0.964 55.856 54.840 0.087 0.000 0.752 65 L CB -0.475 41.609 42.059 0.042 0.000 0.896 65 L HN 0.325 nan 8.230 nan 0.000 0.433 66 L N -0.336 120.975 121.223 0.148 0.000 2.187 66 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 66 L C 2.198 179.166 176.870 0.164 0.000 1.100 66 L CA 1.092 56.063 54.840 0.219 0.000 0.765 66 L CB -0.492 41.715 42.059 0.248 0.000 0.904 66 L HN 0.314 nan 8.230 nan 0.000 0.437 67 D N -1.218 119.232 120.400 0.083 0.000 2.149 67 D HA -0.225 4.415 4.640 -0.000 0.000 0.201 67 D C 1.848 178.156 176.300 0.014 0.000 0.972 67 D CA 0.946 54.936 54.000 -0.017 0.000 0.835 67 D CB -0.166 40.632 40.800 -0.004 0.000 0.966 67 D HN 0.303 nan 8.370 nan 0.000 0.476 68 Y N 1.855 122.147 120.300 -0.012 0.000 2.132 68 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 68 Y C 2.133 178.032 175.900 -0.002 0.000 1.193 68 Y CA 1.344 59.443 58.100 -0.002 0.000 1.157 68 Y CB -0.321 38.151 38.460 0.020 0.000 0.966 68 Y HN -0.073 nan 8.280 nan 0.000 0.511 69 L N 0.419 121.692 121.223 0.083 0.000 1.971 69 L HA -0.289 4.050 4.340 -0.000 0.000 0.215 69 L C 2.518 179.321 176.870 -0.112 0.000 1.072 69 L CA 2.128 56.988 54.840 0.033 0.000 0.758 69 L CB -1.280 40.918 42.059 0.231 0.000 0.889 69 L HN 0.296 nan 8.230 nan 0.000 0.433 70 K N 0.062 120.337 120.400 -0.208 0.000 2.001 70 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 70 K C 2.002 178.491 176.600 -0.185 0.000 1.050 70 K CA 1.530 57.668 56.287 -0.248 0.000 0.934 70 K CB -0.221 32.067 32.500 -0.353 0.000 0.718 70 K HN 0.351 nan 8.250 nan 0.000 0.443 71 R N 0.416 120.802 120.500 -0.191 0.000 2.249 71 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 71 R C 1.726 177.883 176.300 -0.238 0.000 1.121 71 R CA 0.953 56.944 56.100 -0.181 0.000 0.997 71 R CB 0.058 30.267 30.300 -0.153 0.000 0.867 71 R HN 0.089 nan 8.270 nan 0.000 0.465 72 K N -0.017 120.191 120.400 -0.321 0.000 4.563 72 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 72 K C -0.158 176.335 176.600 -0.178 0.000 1.045 72 K CA -0.420 55.670 56.287 -0.330 0.000 1.901 72 K CB -0.212 31.896 32.500 -0.655 0.000 3.095 72 K HN -0.103 nan 8.250 nan 0.000 0.770 73 D N 2.747 123.063 120.400 -0.140 0.000 2.402 73 D HA 0.062 4.702 4.640 -0.000 0.000 0.235 73 D C 0.833 177.133 176.300 0.001 0.000 1.226 73 D CA 0.005 53.980 54.000 -0.042 0.000 0.918 73 D CB 0.923 41.724 40.800 0.000 0.000 1.043 73 D HN -0.039 nan 8.370 nan 0.000 0.506 74 V N 4.368 124.282 119.914 -0.000 0.000 2.548 74 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 74 V C 2.617 178.770 176.094 0.100 0.000 1.055 74 V CA 1.631 63.960 62.300 0.049 0.000 1.065 74 V CB -0.513 31.317 31.823 0.012 0.000 0.681 74 V HN 0.687 nan 8.190 nan 0.000 0.462 75 A N 0.209 123.063 122.820 0.056 0.000 2.009 75 A HA -0.302 4.017 4.320 -0.000 0.000 0.222 75 A C 2.394 180.012 177.584 0.057 0.000 1.175 75 A CA 2.298 54.364 52.037 0.049 0.000 0.651 75 A CB -0.454 18.562 19.000 0.027 0.000 0.815 75 A HN 0.555 nan 8.150 nan 0.000 0.459 76 R N -3.058 117.487 120.500 0.075 0.000 2.156 76 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 76 R C 2.063 178.417 176.300 0.090 0.000 1.040 76 R CA 0.764 56.905 56.100 0.068 0.000 1.013 76 R CB -0.455 29.889 30.300 0.073 0.000 0.931 76 R HN 0.647 nan 8.270 nan 0.000 0.465 77 Y N 2.283 122.599 120.300 0.026 0.000 1.997 77 Y HA -0.371 4.179 4.550 -0.001 0.000 0.265 77 Y C 2.105 178.024 175.900 0.031 0.000 1.193 77 Y CA 2.405 60.526 58.100 0.034 0.000 1.106 77 Y CB -0.865 37.610 38.460 0.024 0.000 0.940 77 Y HN -0.078 nan 8.280 nan 0.000 0.494 78 T N 1.049 115.492 114.554 -0.185 0.000 2.788 78 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 78 T C 1.815 176.410 174.700 -0.175 0.000 1.044 78 T CA 1.792 63.731 62.100 -0.267 0.000 1.139 78 T CB -0.294 68.550 68.868 -0.040 0.000 0.867 78 T HN 0.390 nan 8.240 nan 0.000 0.454 79 R N 0.224 120.671 120.500 -0.089 0.000 2.189 79 R HA 0.199 4.539 4.340 -0.000 0.000 0.218 79 R C 2.338 178.590 176.300 -0.081 0.000 1.074 79 R CA 0.553 56.612 56.100 -0.069 0.000 0.991 79 R CB -0.276 30.001 30.300 -0.038 0.000 0.883 79 R HN 0.360 nan 8.270 nan 0.000 0.457 80 L N 0.815 121.989 121.223 -0.082 0.000 2.145 80 L HA 0.005 4.345 4.340 -0.000 0.000 0.201 80 L C 2.114 178.965 176.870 -0.033 0.000 1.075 80 L CA 0.751 55.573 54.840 -0.029 0.000 0.773 80 L CB -0.019 42.061 42.059 0.035 0.000 0.936 80 L HN 0.080 nan 8.230 nan 0.000 0.451 81 I N -1.792 118.683 120.570 -0.159 0.000 2.315 81 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 81 I C 2.127 178.195 176.117 -0.082 0.000 1.117 81 I CA 1.487 62.700 61.300 -0.145 0.000 1.404 81 I CB -0.741 37.066 38.000 -0.322 0.000 1.071 81 I HN 0.151 nan 8.210 nan 0.000 0.419 82 E N 1.051 121.190 120.200 -0.102 0.000 2.331 82 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 82 E C 2.153 178.739 176.600 -0.024 0.000 1.008 82 E CA 1.076 57.440 56.400 -0.061 0.000 0.843 82 E CB -0.094 29.566 29.700 -0.066 0.000 0.761 82 E HN 0.549 nan 8.360 nan 0.000 0.507 83 R N -0.903 119.596 120.500 -0.003 0.000 2.075 83 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 83 R C 1.317 177.692 176.300 0.123 0.000 1.114 83 R CA 1.167 57.295 56.100 0.047 0.000 0.972 83 R CB -0.058 30.270 30.300 0.047 0.000 0.869 83 R HN 0.149 nan 8.270 nan 0.000 0.437 84 L N -1.113 120.184 121.223 0.122 0.000 2.640 84 L HA 0.450 4.790 4.340 -0.000 0.000 0.230 84 L C 1.238 178.136 176.870 0.047 0.000 1.123 84 L CA 0.548 55.446 54.840 0.096 0.000 0.900 84 L CB 0.268 42.377 42.059 0.084 0.000 1.146 84 L HN 0.325 nan 8.230 nan 0.000 0.484 85 G N 0.085 108.901 108.800 0.027 0.000 2.196 85 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.268 85 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.268 85 G C 0.570 175.473 174.900 0.006 0.000 0.975 85 G CA 0.565 45.671 45.100 0.010 0.000 0.648 85 G HN 0.313 nan 8.290 nan 0.000 0.538 86 L N -1.728 119.501 121.223 0.009 0.000 2.477 86 L HA 0.131 4.471 4.340 -0.000 0.000 0.289 86 L C 1.910 178.785 176.870 0.009 0.000 1.279 86 L CA 1.331 56.179 54.840 0.013 0.000 0.825 86 L CB 0.156 42.227 42.059 0.021 0.000 1.085 86 L HN 0.545 nan 8.230 nan 0.000 0.548 87 R N 0.193 120.712 120.500 0.031 0.000 1.384 87 R HA -0.269 4.071 4.340 -0.000 0.000 0.053 87 R C -0.000 176.320 176.300 0.034 0.000 0.951 87 R CA 1.933 58.061 56.100 0.048 0.000 1.970 87 R CB -0.584 29.756 30.300 0.067 0.000 0.294 87 R HN 0.833 nan 8.270 nan 0.000 0.723 88 R N 0.000 120.512 120.500 0.019 0.000 2.786 88 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 88 R CA 0.000 56.110 56.100 0.016 0.000 0.921 88 R CB 0.000 30.310 30.300 0.016 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535