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 1fma_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKVLFFAQV RELVGTDATE VAADFPTVEA LRQHMAAQSD RWALALEDGK DATA SEQUENCE LLAAVNQTLV SFDHPLTDGD EVAFFPPVTG G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 I N 1.613 122.227 120.570 0.074 0.000 2.359 2 I HA 0.366 4.539 4.170 0.004 0.000 0.294 2 I C -0.267 175.881 176.117 0.051 0.000 0.987 2 I CA -0.632 60.706 61.300 0.062 0.000 1.225 2 I CB 1.657 39.712 38.000 0.092 0.000 1.366 2 I HN 0.414 nan 8.210 nan 0.000 0.466 3 K N 5.746 126.150 120.400 0.007 0.000 2.183 3 K HA 0.573 4.895 4.320 0.004 0.000 0.274 3 K C -1.361 175.189 176.600 -0.085 0.000 1.009 3 K CA -0.378 55.899 56.287 -0.017 0.000 0.888 3 K CB 1.339 33.824 32.500 -0.025 0.000 1.078 3 K HN 0.371 nan 8.250 nan 0.000 0.459 4 V N 5.983 125.821 119.914 -0.127 0.000 2.487 4 V HA 0.460 4.582 4.120 0.004 0.000 0.298 4 V C -0.485 175.262 176.094 -0.578 0.000 1.028 4 V CA -0.918 61.184 62.300 -0.330 0.000 0.860 4 V CB 1.183 32.864 31.823 -0.236 0.000 0.991 4 V HN 0.625 nan 8.190 nan 0.000 0.427 5 L N 4.256 125.081 121.223 -0.663 0.000 2.330 5 L HA 0.714 5.057 4.340 0.004 0.000 0.271 5 L C -1.004 175.255 176.870 -1.019 0.000 1.013 5 L CA -0.383 54.057 54.840 -0.667 0.000 0.816 5 L CB 1.795 43.701 42.059 -0.256 0.000 1.287 5 L HN 0.467 nan 8.230 nan 0.000 0.435 6 F N 0.688 120.374 119.950 -0.441 0.000 2.563 6 F HA 0.657 5.186 4.527 0.003 0.000 0.316 6 F C -0.393 174.937 175.800 -0.784 0.000 1.076 6 F CA -0.542 57.251 58.000 -0.346 0.000 0.921 6 F CB 2.055 40.910 39.000 -0.241 0.000 1.209 6 F HN 0.131 nan 8.300 nan 0.000 0.462 7 F N 0.543 120.660 119.950 0.278 0.000 2.603 7 F HA 0.711 5.240 4.527 0.003 0.000 0.317 7 F C 0.610 176.494 175.800 0.140 0.000 1.066 7 F CA -0.470 57.623 58.000 0.155 0.000 0.941 7 F CB 1.547 40.587 39.000 0.067 0.000 1.291 7 F HN 0.814 nan 8.300 nan 0.000 0.472 8 A N 1.310 124.283 122.820 0.256 0.000 5.585 8 A HA -0.379 3.943 4.320 0.004 0.000 0.295 8 A C 1.424 179.074 177.584 0.111 0.000 1.985 8 A CA 1.647 53.782 52.037 0.163 0.000 0.716 8 A CB -1.590 17.508 19.000 0.163 0.000 1.237 8 A HN 0.823 nan 8.150 nan 0.000 0.371 9 Q N -1.304 118.554 119.800 0.097 0.000 2.135 9 Q HA -0.044 4.298 4.340 0.004 0.000 0.204 9 Q C 2.097 178.118 176.000 0.035 0.000 0.981 9 Q CA 2.301 58.138 55.803 0.056 0.000 0.856 9 Q CB -0.463 28.306 28.738 0.052 0.000 0.902 9 Q HN 0.761 nan 8.270 nan 0.000 0.425 10 V N 0.594 120.553 119.914 0.075 0.000 2.287 10 V HA -0.319 3.804 4.120 0.004 0.000 0.248 10 V C 2.305 178.347 176.094 -0.086 0.000 1.053 10 V CA 2.197 64.510 62.300 0.023 0.000 1.027 10 V CB -0.618 31.298 31.823 0.155 0.000 0.646 10 V HN 0.360 nan 8.190 nan 0.000 0.447 11 R N 0.014 120.519 120.500 0.008 0.000 2.096 11 R HA -0.236 4.107 4.340 0.004 0.000 0.240 11 R C 2.305 178.548 176.300 -0.096 0.000 1.139 11 R CA 2.241 58.312 56.100 -0.048 0.000 0.952 11 R CB -0.252 30.047 30.300 -0.002 0.000 0.854 11 R HN 0.646 nan 8.270 nan 0.000 0.436 12 E N 0.078 120.252 120.200 -0.043 0.000 2.031 12 E HA -0.217 4.135 4.350 0.004 0.000 0.193 12 E C 1.967 178.535 176.600 -0.053 0.000 0.994 12 E CA 1.288 57.670 56.400 -0.030 0.000 0.800 12 E CB -0.133 29.565 29.700 -0.004 0.000 0.752 12 E HN 0.197 nan 8.360 nan 0.000 0.447 13 L N 0.915 122.094 121.223 -0.073 0.000 2.056 13 L HA -0.120 4.222 4.340 0.004 0.000 0.207 13 L C 2.444 179.245 176.870 -0.115 0.000 1.078 13 L CA 1.394 56.191 54.840 -0.072 0.000 0.749 13 L CB -0.512 41.507 42.059 -0.066 0.000 0.901 13 L HN 0.115 nan 8.230 nan 0.000 0.433 14 V N -2.370 117.348 119.914 -0.326 0.000 2.626 14 V HA 0.205 4.328 4.120 0.004 0.000 0.252 14 V C 1.803 177.812 176.094 -0.142 0.000 1.067 14 V CA 1.049 63.001 62.300 -0.581 0.000 1.081 14 V CB -1.157 29.737 31.823 -1.550 0.000 0.686 14 V HN 0.682 nan 8.190 nan 0.000 0.468 15 G N -0.637 108.091 108.800 -0.120 0.000 2.157 15 G HA2 -0.215 3.748 3.960 0.004 0.000 0.248 15 G HA3 -0.215 3.748 3.960 0.004 0.000 0.248 15 G C 0.249 175.161 174.900 0.019 0.000 0.979 15 G CA 0.617 45.718 45.100 0.002 0.000 0.650 15 G HN 1.214 nan 8.290 nan 0.000 0.529 16 T N -1.513 113.016 114.554 -0.042 0.000 2.894 16 T HA 0.540 4.892 4.350 0.004 0.000 0.309 16 T C 0.218 174.950 174.700 0.052 0.000 1.208 16 T CA 0.377 62.498 62.100 0.035 0.000 1.016 16 T CB 1.378 70.323 68.868 0.127 0.000 1.192 16 T HN -0.110 nan 8.240 nan 0.000 0.491 17 D N 1.447 121.890 120.400 0.072 0.000 2.289 17 D HA 0.465 5.108 4.640 0.004 0.000 0.207 17 D C 0.403 176.746 176.300 0.071 0.000 0.966 17 D CA 0.882 54.904 54.000 0.036 0.000 0.868 17 D CB 0.379 41.159 40.800 -0.033 0.000 0.943 17 D HN 0.739 nan 8.370 nan 0.000 0.514 18 A N -1.101 121.805 122.820 0.144 0.000 2.594 18 A HA 0.642 4.965 4.320 0.004 0.000 0.296 18 A C -0.762 176.915 177.584 0.154 0.000 1.061 18 A CA -0.567 51.506 52.037 0.060 0.000 0.689 18 A CB 1.763 20.753 19.000 -0.017 0.000 1.280 18 A HN -0.099 nan 8.150 nan 0.000 0.406 19 T N 0.047 114.682 114.554 0.135 0.000 2.802 19 T HA 0.586 4.938 4.350 0.004 0.000 0.311 19 T C -1.641 173.142 174.700 0.137 0.000 1.405 19 T CA -0.317 61.899 62.100 0.193 0.000 1.016 19 T CB 1.521 70.602 68.868 0.354 0.000 1.352 19 T HN 0.676 nan 8.240 nan 0.000 0.498 20 E N 1.006 121.296 120.200 0.151 0.000 2.195 20 E HA 0.693 5.045 4.350 0.004 0.000 0.271 20 E C -1.144 175.565 176.600 0.182 0.000 0.923 20 E CA -0.878 55.601 56.400 0.132 0.000 0.790 20 E CB 2.240 32.001 29.700 0.102 0.000 1.155 20 E HN 0.358 nan 8.360 nan 0.000 0.402 21 V N 1.337 121.364 119.914 0.189 0.000 2.876 21 V HA 0.534 4.657 4.120 0.004 0.000 0.312 21 V C -0.051 176.163 176.094 0.200 0.000 1.085 21 V CA -1.065 61.386 62.300 0.250 0.000 0.945 21 V CB 1.819 33.851 31.823 0.349 0.000 1.017 21 V HN 0.866 nan 8.190 nan 0.000 0.428 22 A N 2.051 124.976 122.820 0.175 0.000 2.448 22 A HA 0.582 4.904 4.320 0.004 0.000 0.239 22 A C 0.936 178.563 177.584 0.072 0.000 1.080 22 A CA 0.438 52.522 52.037 0.078 0.000 0.779 22 A CB 0.234 19.237 19.000 0.004 0.000 1.026 22 A HN 1.691 nan 8.150 nan 0.000 0.499 23 A N 1.327 124.159 122.820 0.019 0.000 3.135 23 A HA 0.333 4.656 4.320 0.004 0.000 0.253 23 A C 0.030 177.555 177.584 -0.098 0.000 1.638 23 A CA -0.178 51.871 52.037 0.020 0.000 1.295 23 A CB -0.519 18.495 19.000 0.023 0.000 1.106 23 A HN 0.645 nan 8.150 nan 0.000 0.648 24 D N 0.158 120.371 120.400 -0.311 0.000 2.525 24 D HA 0.234 4.876 4.640 0.004 0.000 0.229 24 D C -0.917 174.814 176.300 -0.948 0.000 1.202 24 D CA 0.418 54.067 54.000 -0.586 0.000 0.828 24 D CB 0.101 40.454 40.800 -0.745 0.000 1.008 24 D HN 0.474 nan 8.370 nan 0.000 0.493 25 F N 0.558 120.507 119.950 -0.002 0.000 2.540 25 F HA 0.290 4.820 4.527 0.004 0.000 0.317 25 F C -1.517 174.301 175.800 0.029 0.000 1.104 25 F CA -2.031 55.980 58.000 0.017 0.000 0.913 25 F CB 1.968 40.994 39.000 0.043 0.000 1.170 25 F HN -0.289 nan 8.300 nan 0.000 0.450 26 P HA 0.019 nan 4.420 nan 0.000 0.222 26 P C 0.074 177.447 177.300 0.122 0.000 1.153 26 P CA 0.945 64.112 63.100 0.110 0.000 0.798 26 P CB 0.258 32.008 31.700 0.084 0.000 0.796 27 T N -5.202 109.454 114.554 0.170 0.000 2.864 27 T HA 0.361 4.714 4.350 0.004 0.000 0.299 27 T C 0.977 175.785 174.700 0.179 0.000 1.166 27 T CA -0.700 61.490 62.100 0.150 0.000 1.007 27 T CB 1.471 70.423 68.868 0.140 0.000 1.219 27 T HN -0.298 nan 8.240 nan 0.000 0.506 28 V N 0.763 120.771 119.914 0.157 0.000 2.282 28 V HA -0.152 3.971 4.120 0.004 0.000 0.249 28 V C 2.821 179.088 176.094 0.288 0.000 1.057 28 V CA 2.622 65.016 62.300 0.156 0.000 1.032 28 V CB -0.965 30.835 31.823 -0.039 0.000 0.645 28 V HN 1.054 nan 8.190 nan 0.000 0.447 29 E N 0.797 121.181 120.200 0.306 0.000 2.058 29 E HA -0.209 4.144 4.350 0.004 0.000 0.194 29 E C 2.125 178.831 176.600 0.177 0.000 0.997 29 E CA 1.852 58.436 56.400 0.306 0.000 0.801 29 E CB -0.574 29.270 29.700 0.241 0.000 0.746 29 E HN 0.517 nan 8.360 nan 0.000 0.450 30 A N 0.392 123.309 122.820 0.162 0.000 1.902 30 A HA -0.138 4.185 4.320 0.004 0.000 0.217 30 A C 2.233 179.794 177.584 -0.039 0.000 1.181 30 A CA 1.589 53.709 52.037 0.139 0.000 0.623 30 A CB -0.830 18.320 19.000 0.249 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.443 31 L N -0.158 121.027 121.223 -0.063 0.000 2.056 31 L HA -0.104 4.239 4.340 0.004 0.000 0.207 31 L C 2.431 179.256 176.870 -0.075 0.000 1.078 31 L CA 2.374 57.041 54.840 -0.288 0.000 0.749 31 L CB -0.600 41.463 42.059 0.007 0.000 0.901 31 L HN 0.456 nan 8.230 nan 0.000 0.433 32 R N -0.796 119.735 120.500 0.052 0.000 2.083 32 R HA -0.206 4.137 4.340 0.004 0.000 0.237 32 R C 2.285 178.524 176.300 -0.103 0.000 1.137 32 R CA 2.126 58.142 56.100 -0.140 0.000 0.951 32 R CB -0.296 29.960 30.300 -0.073 0.000 0.851 32 R HN 0.580 nan 8.270 nan 0.000 0.434 33 Q N -1.141 118.639 119.800 -0.033 0.000 2.084 33 Q HA -0.230 4.113 4.340 0.004 0.000 0.202 33 Q C 2.062 178.067 176.000 0.008 0.000 0.978 33 Q CA 1.855 57.651 55.803 -0.012 0.000 0.844 33 Q CB -0.250 28.506 28.738 0.029 0.000 0.898 33 Q HN 0.512 nan 8.270 nan 0.000 0.426 34 H N 0.554 119.544 119.070 -0.133 0.000 2.321 34 H HA -0.078 4.480 4.556 0.004 0.000 0.300 34 H C 1.865 177.188 175.328 -0.008 0.000 1.087 34 H CA 1.956 57.935 56.048 -0.115 0.000 1.319 34 H CB -0.052 29.456 29.762 -0.423 0.000 1.379 34 H HN 0.129 nan 8.280 nan 0.000 0.501 35 M N -0.388 119.159 119.600 -0.089 0.000 2.117 35 M HA -0.074 4.408 4.480 0.004 0.000 0.262 35 M C 2.662 179.054 176.300 0.152 0.000 1.065 35 M CA 1.436 56.793 55.300 0.094 0.000 1.114 35 M CB -0.272 32.448 32.600 0.200 0.000 1.361 35 M HN 0.435 nan 8.290 nan 0.000 0.408 36 A N 0.608 123.438 122.820 0.017 0.000 1.972 36 A HA -0.010 4.312 4.320 0.004 0.000 0.219 36 A C 2.283 179.876 177.584 0.014 0.000 1.169 36 A CA 1.809 53.858 52.037 0.020 0.000 0.635 36 A CB -0.786 18.188 19.000 -0.044 0.000 0.810 36 A HN 0.517 nan 8.150 nan 0.000 0.446 37 A N -1.379 121.419 122.820 -0.038 0.000 2.235 37 A HA 0.031 4.354 4.320 0.004 0.000 0.208 37 A C 1.865 179.382 177.584 -0.112 0.000 1.172 37 A CA 0.906 52.908 52.037 -0.057 0.000 0.786 37 A CB -0.231 18.749 19.000 -0.033 0.000 0.804 37 A HN 0.457 nan 8.150 nan 0.000 0.479 38 Q N 0.221 119.923 119.800 -0.164 0.000 2.187 38 Q HA 0.020 4.362 4.340 0.004 0.000 0.199 38 Q C 0.749 176.551 176.000 -0.331 0.000 0.957 38 Q CA 1.206 56.815 55.803 -0.323 0.000 0.857 38 Q CB -0.164 28.221 28.738 -0.588 0.000 0.929 38 Q HN 0.783 nan 8.270 nan 0.000 0.453 39 S N -1.742 113.823 115.700 -0.224 0.000 2.615 39 S HA 0.252 4.724 4.470 0.004 0.000 0.268 39 S C -0.272 174.298 174.600 -0.051 0.000 1.146 39 S CA -0.718 57.375 58.200 -0.178 0.000 0.818 39 S CB 0.736 63.764 63.200 -0.286 0.000 1.111 39 S HN -0.176 nan 8.310 nan 0.000 0.465 40 D N 0.696 121.073 120.400 -0.039 0.000 2.144 40 D HA 0.016 4.658 4.640 0.004 0.000 0.200 40 D C 1.888 178.205 176.300 0.028 0.000 0.978 40 D CA 1.124 55.119 54.000 -0.009 0.000 0.833 40 D CB -0.177 40.613 40.800 -0.017 0.000 0.961 40 D HN 0.483 nan 8.370 nan 0.000 0.470 41 R N -0.389 120.143 120.500 0.054 0.000 2.066 41 R HA -0.121 4.222 4.340 0.004 0.000 0.232 41 R C 2.243 178.650 176.300 0.179 0.000 1.131 41 R CA 0.993 57.157 56.100 0.106 0.000 0.955 41 R CB -0.243 30.137 30.300 0.133 0.000 0.851 41 R HN 0.246 nan 8.270 nan 0.000 0.432 42 W N 0.475 121.697 121.300 -0.130 0.000 2.363 42 W HA -0.024 4.638 4.660 0.002 0.000 0.296 42 W C 2.388 178.821 176.519 -0.144 0.000 1.212 42 W CA 0.913 58.161 57.345 -0.162 0.000 1.260 42 W CB -0.780 28.577 29.460 -0.173 0.000 1.131 42 W HN 0.182 nan 8.180 nan 0.000 0.530 43 A N -0.372 122.510 122.820 0.104 0.000 1.930 43 A HA -0.112 4.210 4.320 0.004 0.000 0.217 43 A C 1.986 179.559 177.584 -0.018 0.000 1.175 43 A CA 1.493 53.539 52.037 0.015 0.000 0.627 43 A CB -0.955 18.046 19.000 0.003 0.000 0.815 43 A HN 0.203 nan 8.150 nan 0.000 0.443 44 L N -0.109 121.110 121.223 -0.007 0.000 2.046 44 L HA -0.079 4.264 4.340 0.004 0.000 0.208 44 L C 2.632 179.476 176.870 -0.044 0.000 1.077 44 L CA 2.243 57.070 54.840 -0.022 0.000 0.747 44 L CB -0.836 41.217 42.059 -0.010 0.000 0.896 44 L HN 0.339 nan 8.230 nan 0.000 0.432 45 A N -0.549 122.234 122.820 -0.062 0.000 1.855 45 A HA -0.035 4.288 4.320 0.004 0.000 0.215 45 A C 1.597 179.113 177.584 -0.115 0.000 1.191 45 A CA 1.558 53.532 52.037 -0.105 0.000 0.613 45 A CB -0.736 18.139 19.000 -0.208 0.000 0.829 45 A HN 0.397 nan 8.150 nan 0.000 0.442 46 L N -0.365 120.770 121.223 -0.148 0.000 2.956 46 L HA 0.346 4.688 4.340 0.004 0.000 0.232 46 L C 0.105 176.878 176.870 -0.162 0.000 1.291 46 L CA 0.068 54.788 54.840 -0.200 0.000 1.122 46 L CB 0.012 41.892 42.059 -0.298 0.000 1.461 46 L HN 0.409 nan 8.230 nan 0.000 0.470 47 E N -0.977 119.148 120.200 -0.124 0.000 2.703 47 E HA 0.008 4.360 4.350 0.004 0.000 0.214 47 E C -0.373 176.160 176.600 -0.111 0.000 0.944 47 E CA -0.214 56.114 56.400 -0.119 0.000 1.299 47 E CB 0.967 30.616 29.700 -0.083 0.000 1.189 47 E HN 0.325 nan 8.360 nan 0.000 0.597 48 D N 0.438 120.781 120.400 -0.095 0.000 2.417 48 D HA 0.021 4.663 4.640 0.004 0.000 0.250 48 D C 1.385 177.625 176.300 -0.100 0.000 1.166 48 D CA 0.506 54.462 54.000 -0.072 0.000 0.881 48 D CB 1.294 42.071 40.800 -0.038 0.000 1.164 48 D HN 0.126 nan 8.370 nan 0.000 0.467 49 G N 3.698 112.445 108.800 -0.087 0.000 2.479 49 G HA2 -0.253 3.710 3.960 0.004 0.000 0.220 49 G HA3 -0.253 3.710 3.960 0.004 0.000 0.220 49 G C 1.123 175.974 174.900 -0.082 0.000 1.115 49 G CA 0.417 45.456 45.100 -0.102 0.000 0.757 49 G HN 0.569 nan 8.290 nan 0.000 0.560 50 K N -0.641 119.735 120.400 -0.041 0.000 2.404 50 K HA 0.232 4.555 4.320 0.004 0.000 0.194 50 K C 0.427 177.042 176.600 0.025 0.000 1.023 50 K CA -0.625 55.661 56.287 -0.001 0.000 1.094 50 K CB 0.267 32.778 32.500 0.018 0.000 0.841 50 K HN 0.247 nan 8.250 nan 0.000 0.523 51 L N 2.039 123.266 121.223 0.005 0.000 2.543 51 L HA -0.007 4.336 4.340 0.004 0.000 0.285 51 L C -0.388 176.592 176.870 0.182 0.000 1.236 51 L CA 0.616 55.503 54.840 0.078 0.000 0.871 51 L CB 0.296 42.386 42.059 0.052 0.000 1.121 51 L HN -0.003 nan 8.230 nan 0.000 0.501 52 L N 4.795 126.062 121.223 0.073 0.000 2.334 52 L HA 0.832 5.174 4.340 0.004 0.000 0.270 52 L C -0.190 176.420 176.870 -0.433 0.000 1.018 52 L CA -0.703 54.061 54.840 -0.127 0.000 0.811 52 L CB 1.627 43.468 42.059 -0.362 0.000 1.271 52 L HN 0.796 nan 8.230 nan 0.000 0.443 53 A N 1.407 123.887 122.820 -0.567 0.000 2.414 53 A HA 0.917 5.239 4.320 0.004 0.000 0.306 53 A C -1.137 176.111 177.584 -0.561 0.000 1.054 53 A CA -0.455 51.139 52.037 -0.738 0.000 0.724 53 A CB 1.843 20.224 19.000 -1.031 0.000 1.267 53 A HN 0.740 nan 8.150 nan 0.000 0.418 54 A N 0.981 123.534 122.820 -0.445 0.000 2.414 54 A HA 0.750 5.072 4.320 0.004 0.000 0.306 54 A C -1.208 176.188 177.584 -0.314 0.000 1.054 54 A CA -0.506 51.390 52.037 -0.235 0.000 0.724 54 A CB 1.569 20.595 19.000 0.043 0.000 1.267 54 A HN 1.300 nan 8.150 nan 0.000 0.418 55 V N 2.978 122.703 119.914 -0.315 0.000 2.487 55 V HA 0.327 4.450 4.120 0.004 0.000 0.298 55 V C -0.258 175.726 176.094 -0.183 0.000 1.028 55 V CA -0.754 61.378 62.300 -0.281 0.000 0.860 55 V CB 1.362 32.951 31.823 -0.390 0.000 0.991 55 V HN 0.982 nan 8.190 nan 0.000 0.427 56 N N 4.221 122.851 118.700 -0.117 0.000 2.705 56 N HA -0.231 4.511 4.740 0.004 0.000 0.255 56 N C 0.562 176.028 175.510 -0.074 0.000 1.008 56 N CA 1.148 54.154 53.050 -0.073 0.000 0.742 56 N CB -0.752 37.709 38.487 -0.045 0.000 0.906 56 N HN 0.956 nan 8.380 nan 0.000 0.541 57 Q N -3.521 116.232 119.800 -0.078 0.000 2.494 57 Q HA -0.195 4.147 4.340 0.004 0.000 0.266 57 Q C -0.002 175.957 176.000 -0.068 0.000 1.053 57 Q CA 1.843 57.605 55.803 -0.069 0.000 1.029 57 Q CB -1.747 26.952 28.738 -0.064 0.000 1.423 57 Q HN 0.631 nan 8.270 nan 0.000 0.516 58 T N -0.709 113.792 114.554 -0.087 0.000 2.841 58 T HA 0.615 4.967 4.350 0.004 0.000 0.283 58 T C -0.736 173.901 174.700 -0.105 0.000 1.000 58 T CA -0.919 61.130 62.100 -0.085 0.000 0.977 58 T CB 0.925 69.738 68.868 -0.091 0.000 0.979 58 T HN 0.205 nan 8.240 nan 0.000 0.446 59 L N 6.289 127.479 121.223 -0.055 0.000 2.453 59 L HA 0.599 4.941 4.340 0.004 0.000 0.272 59 L C -0.270 176.523 176.870 -0.128 0.000 1.182 59 L CA 0.517 55.319 54.840 -0.062 0.000 0.858 59 L CB 0.627 42.694 42.059 0.013 0.000 1.120 59 L HN 0.581 nan 8.230 nan 0.000 0.474 60 V N 1.159 120.952 119.914 -0.202 0.000 3.114 60 V HA 0.645 4.767 4.120 0.004 0.000 0.308 60 V C -0.100 175.912 176.094 -0.137 0.000 1.168 60 V CA -0.822 61.358 62.300 -0.201 0.000 1.015 60 V CB 1.466 33.019 31.823 -0.451 0.000 1.050 60 V HN 0.795 nan 8.190 nan 0.000 0.433 61 S N 0.533 116.230 115.700 -0.005 0.000 2.573 61 S HA 0.305 4.778 4.470 0.004 0.000 0.277 61 S C 0.539 175.172 174.600 0.055 0.000 1.346 61 S CA -0.040 58.214 58.200 0.089 0.000 1.034 61 S CB -0.066 63.209 63.200 0.124 0.000 0.879 61 S HN 0.624 nan 8.310 nan 0.000 0.528 62 F N 1.416 121.403 119.950 0.062 0.000 2.546 62 F HA 0.024 4.553 4.527 0.004 0.000 0.298 62 F C 1.875 177.735 175.800 0.099 0.000 1.120 62 F CA 0.662 58.714 58.000 0.086 0.000 1.456 62 F CB -0.121 38.922 39.000 0.071 0.000 1.088 62 F HN 0.537 nan 8.300 nan 0.000 0.572 63 D N -1.794 118.735 120.400 0.214 0.000 2.349 63 D HA -0.100 4.542 4.640 0.004 0.000 0.224 63 D C 0.877 177.250 176.300 0.121 0.000 1.029 63 D CA 0.337 54.426 54.000 0.150 0.000 0.879 63 D CB -0.568 40.298 40.800 0.110 0.000 0.906 63 D HN 0.227 nan 8.370 nan 0.000 0.528 64 H N 2.078 121.160 119.070 0.021 0.000 3.034 64 H HA 0.020 4.579 4.556 0.004 0.000 0.324 64 H C -2.161 173.171 175.328 0.007 0.000 1.015 64 H CA -0.873 55.172 56.048 -0.006 0.000 1.429 64 H CB 0.811 30.541 29.762 -0.055 0.000 1.429 64 H HN -0.022 nan 8.280 nan 0.000 0.585 65 P HA 0.103 nan 4.420 nan 0.000 0.274 65 P C -0.379 176.955 177.300 0.057 0.000 1.231 65 P CA -0.143 62.919 63.100 -0.063 0.000 0.790 65 P CB 1.405 33.013 31.700 -0.154 0.000 0.951 66 L N 1.609 122.881 121.223 0.082 0.000 2.334 66 L HA 0.600 4.943 4.340 0.004 0.000 0.273 66 L C 0.899 177.807 176.870 0.064 0.000 1.013 66 L CA -0.433 54.466 54.840 0.099 0.000 0.816 66 L CB 2.098 44.235 42.059 0.129 0.000 1.278 66 L HN 0.470 nan 8.230 nan 0.000 0.431 67 T N -2.258 112.330 114.554 0.057 0.000 2.909 67 T HA 0.268 4.620 4.350 0.004 0.000 0.299 67 T C -0.686 174.034 174.700 0.034 0.000 1.073 67 T CA -0.869 61.252 62.100 0.035 0.000 0.999 67 T CB 1.854 70.736 68.868 0.022 0.000 1.098 67 T HN 0.459 nan 8.240 nan 0.000 0.477 68 D N 0.770 121.184 120.400 0.024 0.000 2.533 68 D HA 0.376 5.019 4.640 0.004 0.000 0.236 68 D C 1.636 177.948 176.300 0.019 0.000 1.137 68 D CA 2.228 56.242 54.000 0.023 0.000 0.867 68 D CB 0.054 40.861 40.800 0.012 0.000 1.170 68 D HN 1.249 nan 8.370 nan 0.000 0.474 69 G N 3.170 111.982 108.800 0.021 0.000 2.213 69 G HA2 -0.235 3.727 3.960 0.004 0.000 0.236 69 G HA3 -0.235 3.727 3.960 0.004 0.000 0.236 69 G C 0.236 175.140 174.900 0.008 0.000 0.991 69 G CA 0.102 45.210 45.100 0.014 0.000 0.629 69 G HN 0.609 nan 8.290 nan 0.000 0.517 70 D N 0.876 121.283 120.400 0.011 0.000 2.400 70 D HA 0.425 5.067 4.640 0.004 0.000 0.238 70 D C 0.541 176.826 176.300 -0.024 0.000 1.157 70 D CA 0.399 54.397 54.000 -0.003 0.000 0.889 70 D CB 0.847 41.651 40.800 0.007 0.000 1.199 70 D HN 0.544 nan 8.370 nan 0.000 0.436 71 E N 0.773 120.944 120.200 -0.048 0.000 2.133 71 E HA 0.416 4.769 4.350 0.004 0.000 0.274 71 E C -1.409 175.110 176.600 -0.135 0.000 0.930 71 E CA -0.718 55.636 56.400 -0.077 0.000 0.770 71 E CB 0.945 30.611 29.700 -0.057 0.000 1.104 71 E HN 0.047 nan 8.360 nan 0.000 0.403 72 V N 2.898 122.690 119.914 -0.203 0.000 2.547 72 V HA 0.772 4.895 4.120 0.004 0.000 0.299 72 V C -0.177 175.657 176.094 -0.433 0.000 1.040 72 V CA -0.607 61.477 62.300 -0.360 0.000 0.913 72 V CB 1.389 32.962 31.823 -0.417 0.000 0.992 72 V HN 0.809 nan 8.190 nan 0.000 0.449 73 A N 4.056 126.597 122.820 -0.465 0.000 2.414 73 A HA 0.915 5.237 4.320 0.004 0.000 0.306 73 A C -1.309 175.979 177.584 -0.494 0.000 1.054 73 A CA -0.426 51.442 52.037 -0.282 0.000 0.724 73 A CB 1.166 20.319 19.000 0.255 0.000 1.267 73 A HN 0.639 nan 8.150 nan 0.000 0.418 74 F N 1.526 121.476 119.950 0.000 0.000 2.482 74 F HA 0.759 5.288 4.527 0.003 0.000 0.331 74 F C -0.320 175.613 175.800 0.222 0.000 1.115 74 F CA -0.386 57.591 58.000 -0.038 0.000 0.955 74 F CB 1.913 40.966 39.000 0.088 0.000 1.136 74 F HN 0.627 nan 8.300 nan 0.000 0.452 75 F N 1.459 121.620 119.950 0.352 0.000 2.693 75 F HA 0.738 5.267 4.527 0.004 0.000 0.309 75 F C -3.258 172.661 175.800 0.198 0.000 1.129 75 F CA -3.000 55.167 58.000 0.278 0.000 0.948 75 F CB 0.611 39.771 39.000 0.267 0.000 1.315 75 F HN 0.035 nan 8.300 nan 0.000 0.447 76 P HA 0.379 nan 4.420 nan 0.000 0.277 76 P C -2.783 174.682 177.300 0.275 0.000 1.271 76 P CA -1.633 61.610 63.100 0.238 0.000 0.795 76 P CB 0.057 31.860 31.700 0.173 0.000 1.101 77 P HA -0.047 nan 4.420 nan 0.000 0.265 77 P C -0.241 177.143 177.300 0.140 0.000 1.187 77 P CA 0.247 63.438 63.100 0.151 0.000 0.766 77 P CB -0.048 31.707 31.700 0.092 0.000 0.820 78 V N 0.549 120.537 119.914 0.123 0.000 2.953 78 V HA 0.567 4.690 4.120 0.004 0.000 0.304 78 V C 0.688 176.802 176.094 0.033 0.000 1.073 78 V CA 0.205 62.542 62.300 0.061 0.000 1.064 78 V CB 0.981 32.817 31.823 0.022 0.000 1.047 78 V HN 0.704 nan 8.190 nan 0.000 0.478 79 T N -0.198 114.361 114.554 0.008 0.000 3.571 79 T HA 0.512 4.865 4.350 0.004 0.000 0.292 79 T C 0.457 175.151 174.700 -0.010 0.000 0.994 79 T CA 0.223 62.326 62.100 0.005 0.000 0.996 79 T CB -0.483 68.394 68.868 0.014 0.000 1.185 79 T HN 1.332 nan 8.240 nan 0.000 0.482 80 G N 0.267 109.053 108.800 -0.022 0.000 2.563 80 G HA2 0.593 4.555 3.960 0.004 0.000 0.283 80 G HA3 0.593 4.555 3.960 0.004 0.000 0.283 80 G C 0.609 175.497 174.900 -0.020 0.000 1.309 80 G CA -0.294 44.788 45.100 -0.030 0.000 1.022 80 G HN 0.586 nan 8.290 nan 0.000 0.501 81 G N 0.000 108.787 108.800 -0.022 0.000 0.000 81 G HA2 0.000 3.962 3.960 0.004 0.000 0.000 81 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 81 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000