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 2vho_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 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 L N 1.477 122.657 121.223 -0.073 0.000 3.172 2 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 2 L C -1.404 175.403 176.870 -0.106 0.000 0.979 2 L CA -0.121 54.642 54.840 -0.129 0.000 1.017 2 L CB 1.571 43.563 42.059 -0.111 0.000 1.540 2 L HN 0.356 nan 8.230 nan 0.000 0.392 3 S N -1.162 114.463 115.700 -0.126 0.000 2.465 3 S HA 0.270 4.740 4.470 -0.000 0.000 0.279 3 S C 0.889 175.454 174.600 -0.059 0.000 1.201 3 S CA 0.060 58.211 58.200 -0.082 0.000 1.053 3 S CB 1.222 64.373 63.200 -0.082 0.000 0.953 3 S HN 0.745 nan 8.310 nan 0.000 0.488 4 T N 2.100 116.630 114.554 -0.041 0.000 2.624 4 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 4 T C 1.264 175.949 174.700 -0.026 0.000 1.041 4 T CA 1.898 63.980 62.100 -0.030 0.000 1.159 4 T CB -0.850 68.005 68.868 -0.022 0.000 0.863 4 T HN 0.815 nan 8.240 nan 0.000 0.434 5 E N 1.616 121.802 120.200 -0.023 0.000 2.409 5 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 5 E C 2.297 178.887 176.600 -0.017 0.000 1.024 5 E CA 0.588 56.978 56.400 -0.016 0.000 0.861 5 E CB -0.221 29.472 29.700 -0.011 0.000 0.788 5 E HN 0.681 nan 8.360 nan 0.000 0.521 6 A N 1.398 124.200 122.820 -0.029 0.000 1.924 6 A HA -0.072 4.247 4.320 -0.000 0.000 0.211 6 A C 2.422 179.985 177.584 -0.034 0.000 1.198 6 A CA 1.169 53.186 52.037 -0.032 0.000 0.657 6 A CB -0.751 18.218 19.000 -0.051 0.000 0.852 6 A HN 0.312 nan 8.150 nan 0.000 0.454 7 T N -0.602 113.926 114.554 -0.042 0.000 2.555 7 T HA -0.206 4.144 4.350 -0.000 0.000 0.264 7 T C 2.047 176.734 174.700 -0.021 0.000 1.083 7 T CA 2.427 64.504 62.100 -0.038 0.000 1.179 7 T CB -1.223 67.622 68.868 -0.038 0.000 0.863 7 T HN 0.833 nan 8.240 nan 0.000 0.412 8 A N 2.302 125.113 122.820 -0.014 0.000 1.909 8 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 8 A C 2.391 179.980 177.584 0.009 0.000 1.223 8 A CA 2.984 55.020 52.037 -0.002 0.000 0.658 8 A CB -1.203 17.796 19.000 -0.002 0.000 0.831 8 A HN 0.708 nan 8.150 nan 0.000 0.462 9 K N -0.806 119.599 120.400 0.007 0.000 2.020 9 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 9 K C 1.940 178.563 176.600 0.040 0.000 1.050 9 K CA 1.849 58.148 56.287 0.020 0.000 0.929 9 K CB -0.349 32.159 32.500 0.014 0.000 0.714 9 K HN 0.551 nan 8.250 nan 0.000 0.443 10 I N 0.468 121.051 120.570 0.022 0.000 2.423 10 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 10 I C 1.845 178.007 176.117 0.076 0.000 1.151 10 I CA 0.916 62.231 61.300 0.026 0.000 1.421 10 I CB 0.121 38.085 38.000 -0.060 0.000 1.079 10 I HN 0.091 nan 8.210 nan 0.000 0.431 11 V N -0.579 119.368 119.914 0.055 0.000 2.951 11 V HA -0.127 3.992 4.120 -0.000 0.000 0.255 11 V C 2.171 178.318 176.094 0.090 0.000 1.088 11 V CA 1.826 64.170 62.300 0.073 0.000 1.109 11 V CB 0.271 32.115 31.823 0.036 0.000 0.724 11 V HN 0.407 nan 8.190 nan 0.000 0.471 12 S N -0.607 115.138 115.700 0.076 0.000 2.501 12 S HA 0.010 4.479 4.470 -0.000 0.000 0.220 12 S C 1.726 176.378 174.600 0.086 0.000 0.997 12 S CA 0.293 58.531 58.200 0.063 0.000 0.919 12 S CB -0.029 63.195 63.200 0.040 0.000 0.778 12 S HN 0.601 nan 8.310 nan 0.000 0.523 13 E N 0.002 120.299 120.200 0.163 0.000 2.158 13 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 13 E C 0.288 177.028 176.600 0.234 0.000 0.982 13 E CA 0.917 57.467 56.400 0.250 0.000 0.823 13 E CB 0.033 29.988 29.700 0.425 0.000 0.766 13 E HN 0.497 nan 8.360 nan 0.000 0.468 14 F N -0.575 119.373 119.950 -0.003 0.000 2.798 14 F HA 0.278 4.805 4.527 0.000 0.000 0.328 14 F C 1.026 176.827 175.800 0.001 0.000 1.098 14 F CA -0.345 57.654 58.000 -0.002 0.000 1.172 14 F CB 0.938 39.936 39.000 -0.003 0.000 1.072 14 F HN -0.200 nan 8.300 nan 0.000 0.555 15 G N 1.141 110.008 108.800 0.112 0.000 2.439 15 G HA2 0.133 4.093 3.960 -0.000 0.000 0.298 15 G HA3 0.133 4.093 3.960 -0.000 0.000 0.298 15 G C 0.943 175.855 174.900 0.019 0.000 1.044 15 G CA -0.354 44.783 45.100 0.062 0.000 1.168 15 G HN 0.248 nan 8.290 nan 0.000 0.433 16 R N 1.541 122.052 120.500 0.017 0.000 2.154 16 R HA -0.101 4.239 4.340 -0.000 0.000 0.248 16 R C 0.631 176.931 176.300 -0.000 0.000 1.155 16 R CA 1.695 57.794 56.100 -0.002 0.000 0.979 16 R CB -0.226 30.080 30.300 0.010 0.000 0.869 16 R HN 0.759 nan 8.270 nan 0.000 0.452 17 D N -0.798 119.608 120.400 0.010 0.000 2.758 17 D HA 0.444 5.083 4.640 -0.000 0.000 0.262 17 D C -0.996 175.312 176.300 0.013 0.000 1.113 17 D CA -0.826 53.178 54.000 0.008 0.000 1.114 17 D CB 0.837 41.642 40.800 0.009 0.000 1.363 17 D HN -0.039 nan 8.370 nan 0.000 0.617 18 A N -0.272 122.555 122.820 0.011 0.000 2.301 18 A HA 0.466 4.786 4.320 -0.000 0.000 0.298 18 A C 0.459 178.051 177.584 0.014 0.000 1.185 18 A CA -0.080 51.965 52.037 0.013 0.000 0.830 18 A CB -0.126 18.880 19.000 0.009 0.000 1.112 18 A HN 0.769 nan 8.150 nan 0.000 0.508 19 N N 0.592 119.303 118.700 0.017 0.000 2.850 19 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 19 N C -0.209 175.310 175.510 0.015 0.000 1.060 19 N CA 1.196 54.255 53.050 0.015 0.000 0.825 19 N CB -0.866 37.627 38.487 0.010 0.000 1.132 19 N HN 0.847 nan 8.380 nan 0.000 0.564 20 D N -0.277 120.135 120.400 0.020 0.000 2.767 20 D HA 0.009 4.649 4.640 -0.000 0.000 0.231 20 D C 1.417 177.728 176.300 0.019 0.000 1.105 20 D CA 0.624 54.636 54.000 0.020 0.000 1.024 20 D CB -0.243 40.572 40.800 0.025 0.000 1.123 20 D HN 0.480 nan 8.370 nan 0.000 0.470 21 T N -0.667 113.894 114.554 0.012 0.000 2.505 21 T HA -0.218 4.132 4.350 -0.000 0.000 0.259 21 T C 1.923 176.623 174.700 -0.000 0.000 1.158 21 T CA 1.417 63.520 62.100 0.005 0.000 1.190 21 T CB -1.105 67.763 68.868 -0.001 0.000 0.864 21 T HN 0.352 nan 8.240 nan 0.000 0.413 22 G N 1.480 110.276 108.800 -0.005 0.000 3.340 22 G HA2 0.334 4.293 3.960 -0.000 0.000 0.240 22 G HA3 0.334 4.293 3.960 -0.000 0.000 0.240 22 G C 0.609 175.498 174.900 -0.019 0.000 1.327 22 G CA 0.205 45.295 45.100 -0.016 0.000 1.170 22 G HN 0.600 nan 8.290 nan 0.000 0.520 23 S N -0.582 115.116 115.700 -0.004 0.000 2.375 23 S HA 0.277 4.746 4.470 -0.000 0.000 0.231 23 S C 2.186 176.775 174.600 -0.017 0.000 1.319 23 S CA 1.197 59.399 58.200 0.003 0.000 0.983 23 S CB 0.439 63.659 63.200 0.034 0.000 0.889 23 S HN 0.535 nan 8.310 nan 0.000 0.489 24 T N -2.267 112.291 114.554 0.007 0.000 3.115 24 T HA 0.233 4.583 4.350 -0.000 0.000 0.256 24 T C 1.506 176.235 174.700 0.049 0.000 0.970 24 T CA 0.721 62.819 62.100 -0.004 0.000 1.010 24 T CB -0.800 68.056 68.868 -0.020 0.000 1.151 24 T HN 0.465 nan 8.240 nan 0.000 0.479 25 E N 1.534 121.794 120.200 0.100 0.000 2.149 25 E HA -0.196 4.154 4.350 -0.000 0.000 0.215 25 E C 1.852 178.531 176.600 0.132 0.000 1.055 25 E CA 2.329 58.833 56.400 0.174 0.000 0.870 25 E CB -0.813 29.015 29.700 0.213 0.000 0.764 25 E HN 0.413 nan 8.360 nan 0.000 0.463 26 V N 0.004 119.964 119.914 0.078 0.000 2.249 26 V HA -0.215 3.905 4.120 -0.000 0.000 0.239 26 V C 2.525 178.578 176.094 -0.069 0.000 1.038 26 V CA 1.962 64.253 62.300 -0.015 0.000 1.005 26 V CB -0.719 31.116 31.823 0.019 0.000 0.646 26 V HN 0.442 nan 8.190 nan 0.000 0.455 27 Q N -0.295 119.481 119.800 -0.040 0.000 2.268 27 Q HA -0.264 4.076 4.340 -0.000 0.000 0.213 27 Q C 1.944 177.909 176.000 -0.059 0.000 0.995 27 Q CA 2.499 58.272 55.803 -0.050 0.000 0.901 27 Q CB -0.208 28.501 28.738 -0.048 0.000 0.921 27 Q HN 0.546 nan 8.270 nan 0.000 0.421 28 V N 0.734 120.615 119.914 -0.055 0.000 2.231 28 V HA -0.335 3.785 4.120 -0.000 0.000 0.239 28 V C 2.313 178.339 176.094 -0.114 0.000 1.035 28 V CA 2.024 64.288 62.300 -0.062 0.000 0.989 28 V CB -1.542 30.256 31.823 -0.041 0.000 0.636 28 V HN 0.599 nan 8.190 nan 0.000 0.457 29 A N -0.525 122.170 122.820 -0.208 0.000 2.038 29 A HA -0.305 4.014 4.320 -0.000 0.000 0.224 29 A C 2.153 179.622 177.584 -0.193 0.000 1.190 29 A CA 2.637 54.493 52.037 -0.300 0.000 0.668 29 A CB -0.789 17.831 19.000 -0.633 0.000 0.820 29 A HN 0.464 nan 8.150 nan 0.000 0.474 30 L N -1.329 119.808 121.223 -0.144 0.000 1.994 30 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 30 L C 2.242 179.070 176.870 -0.070 0.000 1.071 30 L CA 1.709 56.491 54.840 -0.096 0.000 0.745 30 L CB -0.598 41.417 42.059 -0.072 0.000 0.892 30 L HN 0.325 nan 8.230 nan 0.000 0.431 31 L N -1.328 119.859 121.223 -0.060 0.000 2.141 31 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 31 L C 2.326 179.175 176.870 -0.036 0.000 1.094 31 L CA 1.563 56.379 54.840 -0.040 0.000 0.763 31 L CB -1.632 40.407 42.059 -0.034 0.000 0.908 31 L HN 0.252 nan 8.230 nan 0.000 0.437 32 T N -0.360 114.161 114.554 -0.055 0.000 2.623 32 T HA -0.098 4.251 4.350 -0.000 0.000 0.254 32 T C 1.844 176.524 174.700 -0.033 0.000 1.075 32 T CA 1.355 63.426 62.100 -0.048 0.000 1.177 32 T CB -0.407 68.418 68.868 -0.073 0.000 0.869 32 T HN 0.357 nan 8.240 nan 0.000 0.403 33 A N 0.903 123.690 122.820 -0.057 0.000 2.234 33 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 33 A C 2.095 179.682 177.584 0.004 0.000 1.167 33 A CA 1.886 53.905 52.037 -0.031 0.000 0.698 33 A CB -0.657 18.304 19.000 -0.066 0.000 0.779 33 A HN 0.562 nan 8.150 nan 0.000 0.475 34 Q N -0.181 119.618 119.800 -0.001 0.000 2.036 34 Q HA -0.063 4.277 4.340 -0.000 0.000 0.195 34 Q C 1.773 177.830 176.000 0.096 0.000 0.971 34 Q CA 1.341 57.164 55.803 0.032 0.000 0.826 34 Q CB -0.305 28.436 28.738 0.005 0.000 0.896 34 Q HN 0.387 nan 8.270 nan 0.000 0.449 35 I N 1.800 122.401 120.570 0.052 0.000 2.113 35 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 35 I C 1.825 177.986 176.117 0.073 0.000 1.064 35 I CA 1.899 63.229 61.300 0.049 0.000 1.320 35 I CB -1.667 36.338 38.000 0.007 0.000 1.028 35 I HN 0.446 nan 8.210 nan 0.000 0.406 36 N N -0.640 118.097 118.700 0.062 0.000 2.272 36 N HA -0.263 4.477 4.740 -0.000 0.000 0.185 36 N C 1.818 177.390 175.510 0.103 0.000 1.014 36 N CA 1.099 54.188 53.050 0.065 0.000 0.870 36 N CB -0.265 38.249 38.487 0.044 0.000 0.975 36 N HN 0.566 nan 8.380 nan 0.000 0.433 37 H N 0.534 119.628 119.070 0.038 0.000 2.465 37 H HA 0.177 4.733 4.556 -0.000 0.000 0.289 37 H C 1.922 177.304 175.328 0.091 0.000 1.022 37 H CA 0.412 56.490 56.048 0.050 0.000 1.340 37 H CB 0.106 29.884 29.762 0.028 0.000 1.437 37 H HN 0.033 nan 8.280 nan 0.000 0.539 38 L N 0.619 121.926 121.223 0.140 0.000 2.275 38 L HA -0.114 4.225 4.340 -0.000 0.000 0.215 38 L C 2.281 179.303 176.870 0.254 0.000 1.119 38 L CA 1.254 56.209 54.840 0.192 0.000 0.790 38 L CB -0.739 41.470 42.059 0.249 0.000 0.919 38 L HN 0.457 nan 8.230 nan 0.000 0.443 39 Q N 0.860 120.743 119.800 0.138 0.000 1.956 39 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 39 Q C 2.010 178.102 176.000 0.154 0.000 0.998 39 Q CA 2.284 58.168 55.803 0.136 0.000 0.855 39 Q CB -0.579 28.200 28.738 0.069 0.000 0.928 39 Q HN 0.400 nan 8.270 nan 0.000 0.418 40 G N -1.393 107.448 108.800 0.068 0.000 2.653 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.212 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.212 40 G C 0.887 175.822 174.900 0.060 0.000 1.138 40 G CA 0.885 46.010 45.100 0.041 0.000 0.782 40 G HN 0.530 nan 8.290 nan 0.000 0.535 41 H N 0.075 119.160 119.070 0.024 0.000 2.268 41 H HA 0.103 4.659 4.556 -0.000 0.000 0.313 41 H C 1.874 177.189 175.328 -0.022 0.000 1.056 41 H CA 1.009 57.031 56.048 -0.044 0.000 1.369 41 H CB -0.283 29.394 29.762 -0.141 0.000 1.422 41 H HN 0.213 nan 8.280 nan 0.000 0.520 42 F N 0.712 120.688 119.950 0.043 0.000 2.408 42 F HA 0.091 4.617 4.527 -0.000 0.000 0.300 42 F C 2.259 178.038 175.800 -0.036 0.000 1.090 42 F CA 0.780 58.777 58.000 -0.004 0.000 1.427 42 F CB -0.563 38.509 39.000 0.121 0.000 1.070 42 F HN 0.290 nan 8.300 nan 0.000 0.549 43 A N 0.076 122.968 122.820 0.120 0.000 2.233 43 A HA 0.146 4.466 4.320 -0.000 0.000 0.230 43 A C 0.246 177.798 177.584 -0.054 0.000 1.347 43 A CA 0.567 52.626 52.037 0.037 0.000 1.087 43 A CB -0.891 18.129 19.000 0.034 0.000 0.871 43 A HN 0.400 nan 8.150 nan 0.000 0.519 44 E N -1.291 118.832 120.200 -0.128 0.000 2.649 44 E HA 0.286 4.636 4.350 -0.000 0.000 0.308 44 E C -1.129 175.247 176.600 -0.373 0.000 1.017 44 E CA -0.691 55.543 56.400 -0.276 0.000 0.848 44 E CB 0.582 30.111 29.700 -0.285 0.000 1.240 44 E HN 0.555 nan 8.360 nan 0.000 0.421 45 H N 1.696 120.611 119.070 -0.257 0.000 2.748 45 H HA -0.154 4.402 4.556 -0.000 0.000 0.322 45 H C 0.361 175.590 175.328 -0.165 0.000 1.208 45 H CA 1.251 57.149 56.048 -0.250 0.000 1.151 45 H CB -1.001 28.526 29.762 -0.392 0.000 1.505 45 H HN 0.467 nan 8.280 nan 0.000 0.429 46 K N 1.027 121.418 120.400 -0.016 0.000 2.633 46 K HA -0.066 4.253 4.320 -0.000 0.000 0.193 46 K C 0.537 177.204 176.600 0.113 0.000 1.033 46 K CA 1.192 57.522 56.287 0.071 0.000 0.980 46 K CB 0.082 32.608 32.500 0.043 0.000 0.800 46 K HN 0.335 nan 8.250 nan 0.000 0.493 47 K N 0.137 120.547 120.400 0.017 0.000 3.257 47 K HA 0.109 4.428 4.320 -0.000 0.000 0.196 47 K C -1.011 175.380 176.600 -0.348 0.000 1.089 47 K CA -0.507 55.641 56.287 -0.232 0.000 0.959 47 K CB -0.108 32.239 32.500 -0.255 0.000 0.719 47 K HN -0.079 nan 8.250 nan 0.000 0.446 48 D N 1.067 121.445 120.400 -0.037 0.000 2.896 48 D HA 0.068 4.708 4.640 -0.000 0.000 0.240 48 D C 0.363 176.816 176.300 0.255 0.000 1.193 48 D CA -0.117 53.907 54.000 0.041 0.000 0.983 48 D CB 0.093 40.904 40.800 0.018 0.000 1.074 48 D HN 0.227 nan 8.370 nan 0.000 0.496 49 H N 0.917 120.160 119.070 0.289 0.000 2.265 49 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 49 H C 1.323 176.798 175.328 0.245 0.000 1.084 49 H CA 1.639 57.839 56.048 0.253 0.000 1.261 49 H CB -0.552 29.304 29.762 0.157 0.000 1.360 49 H HN 0.505 nan 8.280 nan 0.000 0.487 50 H N 0.099 119.301 119.070 0.222 0.000 2.400 50 H HA -0.115 4.441 4.556 -0.000 0.000 0.295 50 H C 2.506 177.922 175.328 0.146 0.000 1.118 50 H CA 1.485 57.617 56.048 0.140 0.000 1.256 50 H CB -0.502 29.314 29.762 0.091 0.000 1.365 50 H HN 0.159 nan 8.280 nan 0.000 0.502 51 S N 0.007 115.903 115.700 0.327 0.000 2.368 51 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 51 S C 2.119 176.950 174.600 0.386 0.000 1.030 51 S CA 1.559 59.941 58.200 0.303 0.000 0.999 51 S CB -0.114 63.243 63.200 0.261 0.000 0.844 51 S HN 0.678 nan 8.310 nan 0.000 0.459 52 R N 1.217 121.986 120.500 0.449 0.000 2.189 52 R HA 0.135 4.475 4.340 -0.000 0.000 0.218 52 R C 2.137 178.448 176.300 0.017 0.000 1.074 52 R CA 0.646 56.816 56.100 0.116 0.000 0.991 52 R CB -0.253 30.054 30.300 0.013 0.000 0.883 52 R HN 0.180 nan 8.270 nan 0.000 0.457 53 R N 0.745 121.288 120.500 0.071 0.000 2.148 53 R HA -0.133 4.206 4.340 -0.000 0.000 0.230 53 R C 2.308 178.607 176.300 -0.001 0.000 1.120 53 R CA 2.164 58.270 56.100 0.010 0.000 0.902 53 R CB -1.065 29.241 30.300 0.009 0.000 0.839 53 R HN 0.497 nan 8.270 nan 0.000 0.431 54 G N 0.775 109.590 108.800 0.025 0.000 2.615 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.213 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.213 54 G C 1.207 176.106 174.900 -0.001 0.000 1.135 54 G CA 0.372 45.480 45.100 0.014 0.000 0.772 54 G HN 0.270 nan 8.290 nan 0.000 0.542 55 L N -0.576 120.634 121.223 -0.021 0.000 2.168 55 L HA 0.312 4.652 4.340 -0.000 0.000 0.203 55 L C 2.420 179.228 176.870 -0.103 0.000 1.078 55 L CA 1.095 55.886 54.840 -0.082 0.000 0.780 55 L CB -0.283 41.642 42.059 -0.223 0.000 0.939 55 L HN 0.115 nan 8.230 nan 0.000 0.451 56 L N -0.090 121.074 121.223 -0.099 0.000 1.948 56 L HA -0.109 4.230 4.340 -0.000 0.000 0.212 56 L C 2.724 179.563 176.870 -0.051 0.000 1.074 56 L CA 1.778 56.570 54.840 -0.080 0.000 0.753 56 L CB -1.257 40.758 42.059 -0.074 0.000 0.888 56 L HN 0.225 nan 8.230 nan 0.000 0.432 57 R N 0.241 120.718 120.500 -0.039 0.000 2.276 57 R HA -0.239 4.101 4.340 -0.000 0.000 0.243 57 R C 2.058 178.344 176.300 -0.023 0.000 1.161 57 R CA 1.856 57.941 56.100 -0.026 0.000 1.007 57 R CB -0.472 29.816 30.300 -0.019 0.000 0.867 57 R HN 0.422 nan 8.270 nan 0.000 0.472 58 M N -0.025 119.558 119.600 -0.027 0.000 2.073 58 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 58 M C 2.271 178.557 176.300 -0.024 0.000 1.079 58 M CA 2.068 57.354 55.300 -0.024 0.000 1.131 58 M CB -0.151 32.435 32.600 -0.023 0.000 1.316 58 M HN -0.001 nan 8.290 nan 0.000 0.415 59 V N -2.065 117.831 119.914 -0.031 0.000 2.287 59 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 59 V C 2.119 178.203 176.094 -0.016 0.000 1.053 59 V CA 2.156 64.442 62.300 -0.025 0.000 1.027 59 V CB -1.775 30.029 31.823 -0.032 0.000 0.646 59 V HN 0.604 nan 8.190 nan 0.000 0.447 60 S N 1.364 117.053 115.700 -0.020 0.000 2.429 60 S HA -0.444 4.026 4.470 -0.000 0.000 0.263 60 S C 2.053 176.650 174.600 -0.005 0.000 1.084 60 S CA 3.106 61.298 58.200 -0.013 0.000 1.284 60 S CB -0.689 62.501 63.200 -0.017 0.000 1.192 60 S HN 0.996 nan 8.310 nan 0.000 0.436 61 Q N 0.728 120.523 119.800 -0.008 0.000 2.369 61 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 61 Q C 2.003 178.002 176.000 -0.002 0.000 0.963 61 Q CA 1.138 56.937 55.803 -0.005 0.000 0.894 61 Q CB -0.275 28.454 28.738 -0.014 0.000 0.965 61 Q HN 0.496 nan 8.270 nan 0.000 0.475 62 R N 0.553 121.051 120.500 -0.004 0.000 2.105 62 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 62 R C 2.092 178.408 176.300 0.026 0.000 1.135 62 R CA 1.283 57.384 56.100 0.001 0.000 0.967 62 R CB 0.079 30.375 30.300 -0.006 0.000 0.861 62 R HN 0.148 nan 8.270 nan 0.000 0.442 63 R N 0.636 121.154 120.500 0.031 0.000 2.093 63 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 63 R C 2.027 178.366 176.300 0.064 0.000 1.101 63 R CA 1.107 57.240 56.100 0.055 0.000 0.979 63 R CB -0.174 30.151 30.300 0.043 0.000 0.877 63 R HN 0.249 nan 8.270 nan 0.000 0.441 64 K N 0.359 120.785 120.400 0.045 0.000 2.160 64 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 64 K C 1.729 178.381 176.600 0.087 0.000 1.047 64 K CA 0.870 57.190 56.287 0.055 0.000 0.930 64 K CB 0.010 32.529 32.500 0.031 0.000 0.720 64 K HN 0.022 nan 8.250 nan 0.000 0.450 65 L N 0.445 121.707 121.223 0.064 0.000 2.446 65 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 65 L C 1.810 178.775 176.870 0.158 0.000 1.116 65 L CA 1.148 56.026 54.840 0.063 0.000 0.844 65 L CB -0.457 41.600 42.059 -0.003 0.000 0.970 65 L HN 0.244 nan 8.230 nan 0.000 0.457 66 L N -1.100 120.226 121.223 0.171 0.000 2.168 66 L HA -0.097 4.243 4.340 -0.000 0.000 0.203 66 L C 2.072 179.044 176.870 0.170 0.000 1.078 66 L CA 0.601 55.606 54.840 0.275 0.000 0.780 66 L CB -0.324 41.949 42.059 0.356 0.000 0.939 66 L HN 0.157 nan 8.230 nan 0.000 0.451 67 D N -0.163 120.298 120.400 0.102 0.000 2.106 67 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 67 D C 1.772 178.093 176.300 0.034 0.000 0.997 67 D CA 1.577 55.589 54.000 0.020 0.000 0.834 67 D CB -0.392 40.429 40.800 0.035 0.000 0.956 67 D HN 0.243 nan 8.370 nan 0.000 0.448 68 Y N 1.074 121.367 120.300 -0.012 0.000 2.006 68 Y HA -0.280 4.270 4.550 -0.000 0.000 0.266 68 Y C 2.273 178.173 175.900 -0.001 0.000 1.133 68 Y CA 1.380 59.477 58.100 -0.005 0.000 1.098 68 Y CB -0.560 37.907 38.460 0.012 0.000 0.969 68 Y HN -0.064 nan 8.280 nan 0.000 0.482 69 L N 1.394 122.884 121.223 0.445 0.000 2.082 69 L HA -0.349 3.990 4.340 -0.000 0.000 0.223 69 L C 2.347 179.274 176.870 0.094 0.000 1.086 69 L CA 2.719 57.753 54.840 0.323 0.000 0.793 69 L CB -1.326 40.942 42.059 0.350 0.000 0.896 69 L HN 0.524 nan 8.230 nan 0.000 0.441 70 K N -0.835 119.531 120.400 -0.057 0.000 2.103 70 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 70 K C 2.241 178.714 176.600 -0.213 0.000 1.052 70 K CA 1.046 57.152 56.287 -0.301 0.000 0.945 70 K CB -0.024 32.005 32.500 -0.785 0.000 0.722 70 K HN 0.180 nan 8.250 nan 0.000 0.443 71 R N 0.763 121.143 120.500 -0.200 0.000 2.091 71 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 71 R C 0.331 176.509 176.300 -0.204 0.000 1.136 71 R CA 1.345 57.327 56.100 -0.197 0.000 0.959 71 R CB 0.209 30.384 30.300 -0.209 0.000 0.856 71 R HN -0.113 nan 8.270 nan 0.000 0.437 72 K N 1.733 121.975 120.400 -0.264 0.000 2.598 72 K HA 0.106 4.426 4.320 -0.000 0.000 0.226 72 K C -1.360 175.189 176.600 -0.084 0.000 1.156 72 K CA -0.134 56.033 56.287 -0.201 0.000 1.122 72 K CB 0.520 32.837 32.500 -0.306 0.000 1.739 72 K HN 0.243 nan 8.250 nan 0.000 0.472 73 D N -0.390 119.977 120.400 -0.055 0.000 9.639 73 D HA -0.150 4.490 4.640 -0.000 0.000 0.269 73 D C -0.031 176.290 176.300 0.035 0.000 2.691 73 D CA 0.043 54.042 54.000 -0.001 0.000 2.599 73 D CB -0.224 40.593 40.800 0.027 0.000 0.991 73 D HN 0.034 nan 8.370 nan 0.000 0.701 74 V N 3.635 123.574 119.914 0.042 0.000 2.795 74 V HA 0.169 4.288 4.120 -0.000 0.000 0.243 74 V C 2.516 178.694 176.094 0.141 0.000 1.069 74 V CA 1.808 64.168 62.300 0.100 0.000 1.089 74 V CB -0.401 31.457 31.823 0.057 0.000 0.756 74 V HN 0.772 nan 8.190 nan 0.000 0.471 75 A N 0.365 123.234 122.820 0.083 0.000 1.903 75 A HA -0.307 4.012 4.320 -0.000 0.000 0.219 75 A C 2.315 179.946 177.584 0.079 0.000 1.191 75 A CA 2.311 54.388 52.037 0.067 0.000 0.638 75 A CB -0.557 18.467 19.000 0.041 0.000 0.823 75 A HN 0.486 nan 8.150 nan 0.000 0.451 76 R N -2.605 117.952 120.500 0.095 0.000 2.075 76 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 76 R C 2.188 178.570 176.300 0.136 0.000 1.126 76 R CA 1.538 57.699 56.100 0.101 0.000 0.963 76 R CB -0.563 29.801 30.300 0.108 0.000 0.858 76 R HN 0.714 nan 8.270 nan 0.000 0.435 77 Y N 1.877 122.205 120.300 0.048 0.000 2.070 77 Y HA -0.253 4.297 4.550 -0.001 0.000 0.280 77 Y C 2.294 178.223 175.900 0.049 0.000 1.148 77 Y CA 2.138 60.269 58.100 0.052 0.000 1.125 77 Y CB -0.471 38.013 38.460 0.040 0.000 0.975 77 Y HN 0.066 nan 8.280 nan 0.000 0.492 78 T N -1.394 113.198 114.554 0.065 0.000 3.380 78 T HA 0.165 4.514 4.350 -0.000 0.000 0.250 78 T C 1.470 176.156 174.700 -0.024 0.000 1.082 78 T CA -0.028 62.054 62.100 -0.029 0.000 0.968 78 T CB -0.157 68.755 68.868 0.073 0.000 1.027 78 T HN 0.290 nan 8.240 nan 0.000 0.575 79 R N -0.658 119.833 120.500 -0.015 0.000 2.287 79 R HA 0.405 4.745 4.340 -0.000 0.000 0.197 79 R C 1.907 178.211 176.300 0.007 0.000 0.900 79 R CA 0.056 56.151 56.100 -0.007 0.000 1.052 79 R CB -0.175 30.124 30.300 -0.002 0.000 1.117 79 R HN 0.396 nan 8.270 nan 0.000 0.568 80 L N 1.502 122.732 121.223 0.012 0.000 2.095 80 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 80 L C 2.211 179.099 176.870 0.030 0.000 1.080 80 L CA 1.199 56.098 54.840 0.099 0.000 0.759 80 L CB 0.001 42.110 42.059 0.083 0.000 0.914 80 L HN 0.066 nan 8.230 nan 0.000 0.439 81 I N -3.389 117.110 120.570 -0.118 0.000 2.716 81 I HA -0.101 4.068 4.170 -0.000 0.000 0.259 81 I C 2.255 178.337 176.117 -0.058 0.000 1.172 81 I CA 0.935 62.160 61.300 -0.126 0.000 1.478 81 I CB -0.704 37.144 38.000 -0.254 0.000 1.104 81 I HN 0.197 nan 8.210 nan 0.000 0.439 82 E N 2.470 122.642 120.200 -0.047 0.000 2.147 82 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 82 E C 2.168 178.775 176.600 0.011 0.000 1.005 82 E CA 2.054 58.444 56.400 -0.016 0.000 0.810 82 E CB -0.089 29.604 29.700 -0.011 0.000 0.736 82 E HN 0.579 nan 8.360 nan 0.000 0.460 83 R N -0.933 119.593 120.500 0.044 0.000 2.087 83 R HA 0.161 4.500 4.340 -0.000 0.000 0.216 83 R C 2.420 178.770 176.300 0.084 0.000 1.114 83 R CA 0.790 56.944 56.100 0.089 0.000 1.002 83 R CB -0.384 30.019 30.300 0.172 0.000 0.903 83 R HN 0.111 nan 8.270 nan 0.000 0.445 84 L N 0.508 121.775 121.223 0.072 0.000 2.362 84 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 84 L C 1.426 178.291 176.870 -0.009 0.000 1.134 84 L CA 1.724 56.568 54.840 0.006 0.000 0.807 84 L CB -0.413 41.620 42.059 -0.043 0.000 0.927 84 L HN 0.615 nan 8.230 nan 0.000 0.447 85 G N -1.691 107.104 108.800 -0.008 0.000 2.189 85 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 85 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 85 G C 0.497 175.385 174.900 -0.019 0.000 0.975 85 G CA 0.587 45.681 45.100 -0.010 0.000 0.644 85 G HN 0.227 nan 8.290 nan 0.000 0.537 86 L N -1.964 119.240 121.223 -0.032 0.000 2.469 86 L HA 0.683 5.023 4.340 -0.000 0.000 0.172 86 L C 1.995 178.851 176.870 -0.023 0.000 1.042 86 L CA 1.347 56.170 54.840 -0.027 0.000 0.992 86 L CB -0.086 41.953 42.059 -0.033 0.000 1.556 86 L HN 0.303 nan 8.230 nan 0.000 0.497 87 R N -1.632 118.864 120.500 -0.007 0.000 3.198 87 R HA -0.142 4.198 4.340 -0.000 0.000 0.451 87 R C -0.074 176.238 176.300 0.019 0.000 0.521 87 R CA 0.966 57.077 56.100 0.018 0.000 1.453 87 R CB -0.930 29.381 30.300 0.018 0.000 2.060 87 R HN 0.626 nan 8.270 nan 0.000 0.347 88 R N 0.000 120.505 120.500 0.009 0.000 2.786 88 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 88 R CA 0.000 56.105 56.100 0.009 0.000 0.921 88 R CB 0.000 30.304 30.300 0.007 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535