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 3mw6_1_B DATA FIRST_RESID 20 DATA SEQUENCE KKKQTEXIAD HIYGKYDVFK RFKPLALGID QDLIAALPQY DAALIARVLA DATA SEQUENCE NHCRRPRYLK ALARGGKRFD LNNRFKGEVT PEEQAIAQNH PFVQ 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.607 176.600 0.012 0.000 0.988 20 K CA 0.000 56.296 56.287 0.014 0.000 0.838 20 K CB 0.000 32.507 32.500 0.012 0.000 1.064 21 K N 2.331 122.737 120.400 0.010 0.000 2.147 21 K HA -0.000 4.320 4.320 0.000 0.000 0.205 21 K C 1.659 178.263 176.600 0.008 0.000 1.049 21 K CA 1.368 57.660 56.287 0.008 0.000 0.936 21 K CB 0.018 32.523 32.500 0.009 0.000 0.722 21 K HN 0.075 nan 8.250 nan 0.000 0.446 22 K N 0.558 120.965 120.400 0.011 0.000 2.057 22 K HA -0.102 4.218 4.320 0.000 0.000 0.207 22 K C 1.898 178.507 176.600 0.015 0.000 1.049 22 K CA 1.211 57.505 56.287 0.012 0.000 0.931 22 K CB -0.235 32.273 32.500 0.014 0.000 0.714 22 K HN 0.196 nan 8.250 nan 0.000 0.440 23 Q N 0.457 120.268 119.800 0.019 0.000 1.994 23 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 23 Q C 2.400 178.400 176.000 -0.000 0.000 0.976 23 Q CA 2.204 58.025 55.803 0.029 0.000 0.828 23 Q CB -1.249 27.518 28.738 0.048 0.000 0.894 23 Q HN 0.617 nan 8.270 nan 0.000 0.432 24 T N -0.868 113.678 114.554 -0.013 0.000 2.665 24 T HA -0.192 4.158 4.350 0.000 0.000 0.268 24 T C 1.088 175.763 174.700 -0.042 0.000 1.035 24 T CA 1.119 63.192 62.100 -0.044 0.000 1.151 24 T CB -0.229 68.623 68.868 -0.027 0.000 0.862 24 T HN 0.255 nan 8.240 nan 0.000 0.438 28 A N 0.515 123.248 122.820 -0.145 0.000 1.859 28 A HA -0.319 4.001 4.320 0.000 0.000 0.217 28 A C 1.885 179.508 177.584 0.065 0.000 1.198 28 A CA 2.831 54.838 52.037 -0.050 0.000 0.629 28 A CB -1.120 17.929 19.000 0.081 0.000 0.830 28 A HN 0.557 nan 8.150 nan 0.000 0.446 29 D N -1.797 118.646 120.400 0.072 0.000 2.191 29 D HA -0.257 4.383 4.640 0.000 0.000 0.195 29 D C 1.795 178.169 176.300 0.125 0.000 1.003 29 D CA 1.856 55.914 54.000 0.096 0.000 0.867 29 D CB -0.264 40.573 40.800 0.061 0.000 0.926 29 D HN 0.745 nan 8.370 nan 0.000 0.450 30 H N -0.502 118.556 119.070 -0.020 0.000 2.363 30 H HA -0.037 4.519 4.556 0.000 0.000 0.301 30 H C 2.305 177.634 175.328 0.002 0.000 1.074 30 H CA 1.011 57.056 56.048 -0.004 0.000 1.354 30 H CB 0.007 29.758 29.762 -0.017 0.000 1.397 30 H HN 0.198 nan 8.280 nan 0.000 0.516 31 I N 0.326 120.739 120.570 -0.262 0.000 2.090 31 I HA -0.336 3.834 4.170 0.000 0.000 0.236 31 I C 2.022 177.991 176.117 -0.246 0.000 1.064 31 I CA 1.433 62.484 61.300 -0.415 0.000 1.324 31 I CB -0.681 36.838 38.000 -0.802 0.000 1.044 31 I HN 0.242 nan 8.210 nan 0.000 0.399 32 Y N 0.916 121.111 120.300 -0.175 0.000 2.538 32 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 32 Y C 2.368 178.267 175.900 -0.002 0.000 1.157 32 Y CA 1.083 59.157 58.100 -0.042 0.000 1.338 32 Y CB -0.601 37.858 38.460 -0.003 0.000 0.970 32 Y HN 0.200 nan 8.280 nan 0.000 0.564 33 G N -1.091 107.766 108.800 0.095 0.000 2.608 33 G HA2 -0.074 3.886 3.960 0.000 0.000 0.210 33 G HA3 -0.074 3.886 3.960 0.000 0.000 0.210 33 G C 1.548 176.443 174.900 -0.008 0.000 1.139 33 G CA 0.148 45.285 45.100 0.062 0.000 0.812 33 G HN 0.261 nan 8.290 nan 0.000 0.529 34 K N -0.871 119.468 120.400 -0.102 0.000 2.063 34 K HA 0.154 4.474 4.320 0.000 0.000 0.204 34 K C -0.265 176.180 176.600 -0.259 0.000 1.039 34 K CA 0.026 56.171 56.287 -0.237 0.000 0.957 34 K CB 0.008 32.224 32.500 -0.474 0.000 0.764 34 K HN 0.223 nan 8.250 nan 0.000 0.447 35 Y N 2.082 122.313 120.300 -0.116 0.000 2.327 35 Y HA 0.050 4.601 4.550 0.000 0.000 0.336 35 Y C 0.848 176.753 175.900 0.009 0.000 1.035 35 Y CA -0.619 57.464 58.100 -0.029 0.000 1.165 35 Y CB 1.184 39.663 38.460 0.033 0.000 1.181 35 Y HN 0.142 nan 8.280 nan 0.000 0.494 36 D N 1.667 122.134 120.400 0.112 0.000 2.117 36 D HA -0.163 4.477 4.640 0.000 0.000 0.197 36 D C 2.261 178.581 176.300 0.034 0.000 0.987 36 D CA 1.757 55.793 54.000 0.060 0.000 0.829 36 D CB -0.174 40.632 40.800 0.010 0.000 0.961 36 D HN 0.517 nan 8.370 nan 0.000 0.460 37 V N -1.084 118.833 119.914 0.006 0.000 2.453 37 V HA -0.249 3.871 4.120 0.000 0.000 0.252 37 V C 2.148 178.073 176.094 -0.283 0.000 1.068 37 V CA 1.451 63.660 62.300 -0.152 0.000 1.070 37 V CB -1.150 30.569 31.823 -0.173 0.000 0.664 37 V HN -0.032 nan 8.190 nan 0.000 0.461 38 F N 0.597 120.392 119.950 -0.258 0.000 2.219 38 F HA 0.155 4.682 4.527 0.000 0.000 0.294 38 F C 2.577 178.236 175.800 -0.235 0.000 1.086 38 F CA 1.752 59.416 58.000 -0.560 0.000 1.330 38 F CB -0.393 38.046 39.000 -0.934 0.000 1.047 38 F HN 0.010 nan 8.300 nan 0.000 0.495 39 K N 0.589 121.104 120.400 0.192 0.000 2.020 39 K HA -0.189 4.131 4.320 0.000 0.000 0.212 39 K C 1.691 178.515 176.600 0.373 0.000 1.050 39 K CA 1.684 58.170 56.287 0.332 0.000 0.929 39 K CB -0.066 32.559 32.500 0.209 0.000 0.714 39 K HN 0.055 nan 8.250 nan 0.000 0.443 40 R N -0.735 119.907 120.500 0.235 0.000 2.388 40 R HA 0.126 4.466 4.340 0.000 0.000 0.247 40 R C -0.587 175.922 176.300 0.350 0.000 0.931 40 R CA -0.067 56.182 56.100 0.248 0.000 1.082 40 R CB 0.028 30.379 30.300 0.085 0.000 1.135 40 R HN 0.147 nan 8.270 nan 0.000 0.525 41 F N 0.579 120.631 119.950 0.171 0.000 2.891 41 F HA -0.323 4.204 4.527 -0.000 0.000 0.272 41 F C -0.236 175.631 175.800 0.112 0.000 1.004 41 F CA 0.757 58.900 58.000 0.239 0.000 0.938 41 F CB -1.235 37.887 39.000 0.202 0.000 0.939 41 F HN -0.021 nan 8.300 nan 0.000 0.833 42 K N 0.696 121.155 120.400 0.098 0.000 2.118 42 K HA 0.424 4.744 4.320 0.000 0.000 0.267 42 K C -2.235 174.452 176.600 0.146 0.000 0.991 42 K CA -1.855 54.441 56.287 0.016 0.000 0.916 42 K CB 0.654 32.973 32.500 -0.302 0.000 1.041 42 K HN -0.185 nan 8.250 nan 0.000 0.455 43 P HA -0.070 nan 4.420 nan 0.000 0.260 43 P C -0.783 176.656 177.300 0.231 0.000 1.172 43 P CA 0.500 63.664 63.100 0.107 0.000 0.760 43 P CB 0.334 32.061 31.700 0.045 0.000 0.773 44 L N 2.413 123.782 121.223 0.243 0.000 2.334 44 L HA 0.489 4.829 4.340 0.000 0.000 0.277 44 L C 0.966 177.877 176.870 0.070 0.000 1.075 44 L CA -1.083 53.805 54.840 0.080 0.000 0.804 44 L CB 0.895 42.900 42.059 -0.090 0.000 1.174 44 L HN 0.360 nan 8.230 nan 0.000 0.438 45 A N 3.381 126.227 122.820 0.045 0.000 2.531 45 A HA 0.135 4.455 4.320 0.000 0.000 0.236 45 A C 0.140 177.736 177.584 0.021 0.000 1.062 45 A CA -0.441 51.613 52.037 0.028 0.000 0.760 45 A CB 0.073 19.091 19.000 0.029 0.000 0.995 45 A HN 0.530 nan 8.150 nan 0.000 0.501 46 L N 1.820 123.053 121.223 0.017 0.000 2.615 46 L HA 0.175 4.515 4.340 0.000 0.000 0.284 46 L C 1.542 178.420 176.870 0.013 0.000 1.237 46 L CA 2.449 57.298 54.840 0.016 0.000 0.905 46 L CB -0.570 41.496 42.059 0.011 0.000 1.149 46 L HN 1.536 nan 8.230 nan 0.000 0.499 47 G N 4.321 113.128 108.800 0.012 0.000 2.149 47 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 47 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 47 G C 0.852 175.755 174.900 0.006 0.000 1.018 47 G CA 0.278 45.383 45.100 0.009 0.000 0.728 47 G HN 0.596 nan 8.290 nan 0.000 0.508 48 I N 1.206 121.778 120.570 0.003 0.000 3.001 48 I HA 0.077 4.247 4.170 0.000 0.000 0.268 48 I C 2.163 178.276 176.117 -0.006 0.000 1.267 48 I CA 1.687 62.987 61.300 -0.000 0.000 1.472 48 I CB -0.045 37.947 38.000 -0.012 0.000 1.089 48 I HN 0.407 nan 8.210 nan 0.000 0.468 49 D N -0.684 119.713 120.400 -0.006 0.000 2.084 49 D HA -0.234 4.406 4.640 0.000 0.000 0.196 49 D C 1.786 178.075 176.300 -0.018 0.000 0.985 49 D CA 1.068 55.057 54.000 -0.017 0.000 0.826 49 D CB -0.708 40.086 40.800 -0.010 0.000 0.978 49 D HN 0.219 nan 8.370 nan 0.000 0.456 50 Q N 0.346 120.142 119.800 -0.006 0.000 2.135 50 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 50 Q C 1.542 177.542 176.000 -0.000 0.000 0.981 50 Q CA 1.487 57.290 55.803 -0.000 0.000 0.856 50 Q CB -0.396 28.345 28.738 0.005 0.000 0.902 50 Q HN 0.481 nan 8.270 nan 0.000 0.425 51 D N -0.074 120.324 120.400 -0.003 0.000 2.149 51 D HA -0.092 4.548 4.640 0.000 0.000 0.201 51 D C 1.904 178.191 176.300 -0.022 0.000 0.972 51 D CA 0.333 54.334 54.000 0.002 0.000 0.835 51 D CB -0.109 40.696 40.800 0.008 0.000 0.966 51 D HN 0.085 nan 8.370 nan 0.000 0.476 52 L N 0.660 121.843 121.223 -0.065 0.000 2.056 52 L HA -0.010 4.331 4.340 0.000 0.000 0.207 52 L C 2.176 179.017 176.870 -0.048 0.000 1.078 52 L CA 1.124 55.886 54.840 -0.130 0.000 0.749 52 L CB -0.452 41.492 42.059 -0.192 0.000 0.901 52 L HN 0.021 nan 8.230 nan 0.000 0.433 53 I N -1.266 119.292 120.570 -0.020 0.000 2.286 53 I HA -0.240 3.930 4.170 0.000 0.000 0.245 53 I C 2.519 178.654 176.117 0.031 0.000 1.104 53 I CA 1.013 62.321 61.300 0.014 0.000 1.397 53 I CB -0.588 37.417 38.000 0.008 0.000 1.072 53 I HN 0.213 nan 8.210 nan 0.000 0.417 54 A N 0.898 123.732 122.820 0.024 0.000 1.902 54 A HA -0.127 4.193 4.320 0.000 0.000 0.217 54 A C 2.438 180.051 177.584 0.049 0.000 1.181 54 A CA 1.896 53.952 52.037 0.031 0.000 0.623 54 A CB -0.731 18.285 19.000 0.027 0.000 0.818 54 A HN 0.430 nan 8.150 nan 0.000 0.443 55 A N -1.394 121.466 122.820 0.066 0.000 2.167 55 A HA 0.433 4.753 4.320 0.000 0.000 0.214 55 A C 0.801 178.471 177.584 0.142 0.000 1.151 55 A CA 0.397 52.501 52.037 0.112 0.000 0.735 55 A CB -0.206 18.893 19.000 0.166 0.000 0.802 55 A HN 0.388 nan 8.150 nan 0.000 0.467 56 L N -0.227 121.073 121.223 0.129 0.000 2.470 56 L HA 0.274 4.614 4.340 0.000 0.000 0.253 56 L C -2.287 174.646 176.870 0.105 0.000 1.163 56 L CA -1.409 53.543 54.840 0.186 0.000 0.932 56 L CB 1.938 44.212 42.059 0.358 0.000 1.213 56 L HN 0.032 nan 8.230 nan 0.000 0.485 57 P HA -0.060 nan 4.420 nan 0.000 0.229 57 P C 0.956 178.195 177.300 -0.102 0.000 1.160 57 P CA 0.720 63.808 63.100 -0.021 0.000 0.777 57 P CB 0.326 32.010 31.700 -0.026 0.000 0.814 58 Q N -1.748 117.907 119.800 -0.241 0.000 2.500 58 Q HA -0.052 4.288 4.340 0.000 0.000 0.213 58 Q C -0.074 175.503 176.000 -0.705 0.000 0.974 58 Q CA 0.955 56.438 55.803 -0.534 0.000 0.918 58 Q CB -0.462 27.793 28.738 -0.806 0.000 0.980 58 Q HN 0.372 nan 8.270 nan 0.000 0.505 59 Y N -1.123 119.171 120.300 -0.011 0.000 2.698 59 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 59 Y C -0.575 175.317 175.900 -0.014 0.000 1.119 59 Y CA -2.275 55.816 58.100 -0.014 0.000 1.109 59 Y CB 0.824 39.277 38.460 -0.012 0.000 1.308 59 Y HN -0.226 nan 8.280 nan 0.000 0.499 60 D N -0.201 120.304 120.400 0.175 0.000 2.255 60 D HA 0.475 5.115 4.640 0.000 0.000 0.249 60 D C 0.206 176.542 176.300 0.060 0.000 1.078 60 D CA -0.101 53.948 54.000 0.082 0.000 0.896 60 D CB 1.461 42.297 40.800 0.059 0.000 1.194 60 D HN 0.678 nan 8.370 nan 0.000 0.429 61 A N 2.895 125.737 122.820 0.036 0.000 2.276 61 A HA 0.377 4.697 4.320 0.000 0.000 0.212 61 A C 1.159 178.748 177.584 0.008 0.000 1.230 61 A CA 0.730 52.780 52.037 0.021 0.000 0.844 61 A CB -0.312 18.698 19.000 0.016 0.000 0.860 61 A HN 0.573 nan 8.150 nan 0.000 0.486 62 A N -1.457 121.368 122.820 0.008 0.000 2.548 62 A HA 0.478 4.798 4.320 0.000 0.000 0.236 62 A C 1.240 178.821 177.584 -0.005 0.000 1.246 62 A CA 0.093 52.131 52.037 0.002 0.000 0.993 62 A CB 0.193 19.197 19.000 0.006 0.000 1.209 62 A HN 0.337 nan 8.150 nan 0.000 0.570 63 L N -0.157 121.064 121.223 -0.004 0.000 2.638 63 L HA 0.244 4.584 4.340 0.000 0.000 0.232 63 L C 1.670 178.506 176.870 -0.055 0.000 1.099 63 L CA 0.002 54.831 54.840 -0.018 0.000 0.883 63 L CB 0.115 42.174 42.059 -0.001 0.000 1.136 63 L HN 0.224 nan 8.230 nan 0.000 0.492 64 I N 0.754 121.293 120.570 -0.052 0.000 2.406 64 I HA -0.131 4.039 4.170 0.000 0.000 0.249 64 I C 2.717 178.770 176.117 -0.107 0.000 1.122 64 I CA 1.334 62.571 61.300 -0.105 0.000 1.431 64 I CB -0.742 37.220 38.000 -0.063 0.000 1.087 64 I HN 0.174 nan 8.210 nan 0.000 0.424 65 A N 0.740 123.524 122.820 -0.060 0.000 1.929 65 A HA -0.201 4.119 4.320 0.000 0.000 0.216 65 A C 2.500 180.061 177.584 -0.039 0.000 1.176 65 A CA 1.284 53.294 52.037 -0.046 0.000 0.628 65 A CB -0.579 18.408 19.000 -0.022 0.000 0.816 65 A HN 0.325 nan 8.150 nan 0.000 0.444 66 R N -0.114 120.365 120.500 -0.034 0.000 2.073 66 R HA -0.106 4.234 4.340 0.000 0.000 0.234 66 R C 1.823 178.109 176.300 -0.023 0.000 1.134 66 R CA 1.886 57.975 56.100 -0.019 0.000 0.952 66 R CB -0.472 29.820 30.300 -0.013 0.000 0.850 66 R HN 0.271 nan 8.270 nan 0.000 0.433 67 V N 1.664 121.543 119.914 -0.058 0.000 2.469 67 V HA -0.245 3.875 4.120 0.000 0.000 0.251 67 V C 2.278 178.340 176.094 -0.053 0.000 1.064 67 V CA 1.567 63.828 62.300 -0.066 0.000 1.066 67 V CB -0.521 31.207 31.823 -0.158 0.000 0.667 67 V HN 0.373 nan 8.190 nan 0.000 0.461 68 L N 0.829 122.005 121.223 -0.079 0.000 2.072 68 L HA 0.038 4.378 4.340 0.000 0.000 0.205 68 L C 2.447 179.331 176.870 0.022 0.000 1.079 68 L CA 2.189 57.012 54.840 -0.029 0.000 0.752 68 L CB -0.939 41.096 42.059 -0.041 0.000 0.906 68 L HN 0.183 nan 8.230 nan 0.000 0.436 69 A N -0.185 122.642 122.820 0.011 0.000 1.883 69 A HA -0.248 4.072 4.320 0.000 0.000 0.217 69 A C 2.144 179.754 177.584 0.044 0.000 1.186 69 A CA 2.025 54.075 52.037 0.023 0.000 0.624 69 A CB -0.922 18.091 19.000 0.022 0.000 0.822 69 A HN 0.673 nan 8.150 nan 0.000 0.444 70 N N -1.225 117.511 118.700 0.060 0.000 2.043 70 N HA -0.248 4.492 4.740 0.000 0.000 0.193 70 N C 1.809 177.390 175.510 0.119 0.000 1.037 70 N CA 1.947 55.048 53.050 0.085 0.000 0.851 70 N CB -0.503 38.038 38.487 0.091 0.000 1.027 70 N HN 0.794 nan 8.380 nan 0.000 0.422 71 H N 0.723 119.822 119.070 0.049 0.000 2.319 71 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 71 H C 2.053 177.342 175.328 -0.065 0.000 1.097 71 H CA 1.890 57.972 56.048 0.057 0.000 1.285 71 H CB -0.295 29.455 29.762 -0.021 0.000 1.368 71 H HN 0.195 nan 8.280 nan 0.000 0.495 72 C N 1.396 120.587 119.300 -0.183 0.000 2.472 72 C HA 0.009 4.469 4.460 0.000 0.000 0.278 72 C C 2.427 177.417 174.990 0.000 0.000 1.447 72 C CA 0.986 59.797 59.018 -0.344 0.000 1.773 72 C CB -1.025 26.574 27.740 -0.235 0.000 1.793 72 C HN 0.693 nan 8.230 nan 0.000 0.544 73 R N 0.339 120.856 120.500 0.027 0.000 2.290 73 R HA 0.165 4.505 4.340 0.000 0.000 0.197 73 R C 0.574 176.901 176.300 0.044 0.000 0.913 73 R CA -0.222 55.928 56.100 0.082 0.000 1.040 73 R CB -0.201 30.163 30.300 0.105 0.000 0.992 73 R HN 0.400 nan 8.270 nan 0.000 0.500 74 R N 2.155 122.660 120.500 0.009 0.000 2.585 74 R HA 0.043 4.383 4.340 0.000 0.000 0.275 74 R C -1.755 174.460 176.300 -0.141 0.000 1.018 74 R CA -1.336 54.719 56.100 -0.075 0.000 1.072 74 R CB 0.256 30.578 30.300 0.035 0.000 0.953 74 R HN -0.055 nan 8.270 nan 0.000 0.419 75 P HA -0.246 nan 4.420 nan 0.000 0.217 75 P C 0.967 178.158 177.300 -0.181 0.000 1.148 75 P CA 1.364 64.271 63.100 -0.320 0.000 0.834 75 P CB 0.087 31.501 31.700 -0.476 0.000 0.783 76 R N -1.883 118.467 120.500 -0.249 0.000 2.096 76 R HA -0.190 4.150 4.340 0.000 0.000 0.235 76 R C 2.281 178.539 176.300 -0.070 0.000 1.127 76 R CA 1.259 57.164 56.100 -0.325 0.000 0.968 76 R CB -0.772 29.014 30.300 -0.857 0.000 0.861 76 R HN 0.147 nan 8.270 nan 0.000 0.440 77 Y N 0.801 121.097 120.300 -0.006 0.000 2.220 77 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 77 Y C 1.811 177.716 175.900 0.008 0.000 1.129 77 Y CA 1.387 59.548 58.100 0.102 0.000 1.161 77 Y CB -0.162 38.293 38.460 -0.009 0.000 0.997 77 Y HN -0.006 nan 8.280 nan 0.000 0.522 78 L N 0.117 121.344 121.223 0.006 0.000 2.043 78 L HA -0.325 4.015 4.340 0.000 0.000 0.212 78 L C 2.335 179.140 176.870 -0.109 0.000 1.075 78 L CA 1.949 56.734 54.840 -0.091 0.000 0.752 78 L CB -0.571 41.412 42.059 -0.126 0.000 0.891 78 L HN 0.206 nan 8.230 nan 0.000 0.432 79 K N -0.198 120.151 120.400 -0.085 0.000 2.097 79 K HA -0.108 4.212 4.320 0.000 0.000 0.205 79 K C 2.247 178.791 176.600 -0.093 0.000 1.050 79 K CA 1.240 57.485 56.287 -0.071 0.000 0.938 79 K CB -0.238 32.222 32.500 -0.068 0.000 0.718 79 K HN 0.286 nan 8.250 nan 0.000 0.442 80 A N 1.240 123.983 122.820 -0.128 0.000 1.933 80 A HA -0.146 4.174 4.320 0.000 0.000 0.218 80 A C 2.013 179.479 177.584 -0.196 0.000 1.175 80 A CA 1.195 53.149 52.037 -0.139 0.000 0.628 80 A CB -0.390 18.531 19.000 -0.132 0.000 0.814 80 A HN 0.088 nan 8.150 nan 0.000 0.444 81 L N -0.467 120.578 121.223 -0.297 0.000 2.046 81 L HA -0.082 4.258 4.340 0.000 0.000 0.208 81 L C 2.917 179.720 176.870 -0.112 0.000 1.077 81 L CA 1.830 56.533 54.840 -0.228 0.000 0.747 81 L CB -1.179 40.740 42.059 -0.233 0.000 0.896 81 L HN 0.406 nan 8.230 nan 0.000 0.432 82 A N -0.927 121.842 122.820 -0.085 0.000 2.015 82 A HA -0.215 4.106 4.320 0.000 0.000 0.219 82 A C 2.511 180.072 177.584 -0.038 0.000 1.163 82 A CA 1.496 53.508 52.037 -0.043 0.000 0.646 82 A CB -0.523 18.463 19.000 -0.022 0.000 0.806 82 A HN 0.403 nan 8.150 nan 0.000 0.448 83 R N -0.777 119.695 120.500 -0.046 0.000 2.092 83 R HA 0.188 4.528 4.340 0.000 0.000 0.231 83 R C 1.242 177.524 176.300 -0.030 0.000 1.119 83 R CA 1.145 57.226 56.100 -0.031 0.000 0.970 83 R CB -0.393 29.891 30.300 -0.026 0.000 0.864 83 R HN 0.758 nan 8.270 nan 0.000 0.440 84 G N -1.045 107.730 108.800 -0.043 0.000 2.632 84 G HA2 0.113 4.073 3.960 0.000 0.000 0.224 84 G HA3 0.113 4.073 3.960 0.000 0.000 0.224 84 G C 0.294 175.171 174.900 -0.040 0.000 1.341 84 G CA -0.411 44.663 45.100 -0.044 0.000 0.880 84 G HN 1.025 nan 8.290 nan 0.000 0.566 85 G N -1.171 107.590 108.800 -0.065 0.000 2.584 85 G HA2 0.187 4.147 3.960 0.000 0.000 0.229 85 G HA3 0.187 4.147 3.960 0.000 0.000 0.229 85 G C 0.130 174.933 174.900 -0.162 0.000 1.320 85 G CA 0.607 45.643 45.100 -0.106 0.000 0.891 85 G HN 1.375 nan 8.290 nan 0.000 0.573 86 K N 0.792 121.010 120.400 -0.304 0.000 2.336 86 K HA 0.288 4.608 4.320 0.000 0.000 0.262 86 K C 1.111 177.511 176.600 -0.334 0.000 0.992 86 K CA 0.113 56.099 56.287 -0.502 0.000 0.927 86 K CB 0.423 32.238 32.500 -1.142 0.000 0.956 86 K HN 0.586 nan 8.250 nan 0.000 0.495 87 R N 0.436 120.740 120.500 -0.326 0.000 2.691 87 R HA 0.505 4.845 4.340 0.000 0.000 0.259 87 R C -0.459 175.664 176.300 -0.295 0.000 1.048 87 R CA -0.646 55.380 56.100 -0.122 0.000 1.086 87 R CB 0.758 31.038 30.300 -0.034 0.000 1.166 87 R HN 0.344 nan 8.270 nan 0.000 0.526 88 F N 0.308 120.283 119.950 0.041 0.000 2.556 88 F HA 0.182 4.709 4.527 0.000 0.000 0.314 88 F C 0.134 175.945 175.800 0.018 0.000 1.106 88 F CA -1.002 57.039 58.000 0.068 0.000 0.911 88 F CB 1.661 40.701 39.000 0.066 0.000 1.190 88 F HN 0.558 nan 8.300 nan 0.000 0.448 89 D N 1.643 122.161 120.400 0.196 0.000 2.451 89 D HA 0.183 4.823 4.640 0.000 0.000 0.259 89 D C 1.025 177.411 176.300 0.143 0.000 1.201 89 D CA -0.479 53.593 54.000 0.120 0.000 1.028 89 D CB 0.632 41.487 40.800 0.091 0.000 1.095 89 D HN 0.533 nan 8.370 nan 0.000 0.539 90 L N -0.575 120.730 121.223 0.135 0.000 2.187 90 L HA -0.149 4.191 4.340 0.000 0.000 0.213 90 L C 1.253 178.279 176.870 0.260 0.000 1.100 90 L CA 0.990 55.974 54.840 0.241 0.000 0.765 90 L CB -0.583 41.642 42.059 0.277 0.000 0.904 90 L HN 0.353 nan 8.230 nan 0.000 0.437 91 N N 0.160 118.960 118.700 0.167 0.000 2.313 91 N HA -0.050 4.691 4.740 0.000 0.000 0.207 91 N C 0.175 175.753 175.510 0.112 0.000 1.141 91 N CA 0.109 53.227 53.050 0.113 0.000 0.830 91 N CB -0.125 38.407 38.487 0.076 0.000 1.008 91 N HN 0.196 nan 8.380 nan 0.000 0.481 92 N N 1.112 119.912 118.700 0.166 0.000 2.735 92 N HA -0.193 4.547 4.740 0.000 0.000 0.248 92 N C -0.944 174.748 175.510 0.303 0.000 1.083 92 N CA 0.649 53.837 53.050 0.230 0.000 0.703 92 N CB -0.652 37.891 38.487 0.094 0.000 1.005 92 N HN 0.431 nan 8.380 nan 0.000 0.550 93 R N -0.196 120.444 120.500 0.234 0.000 2.664 93 R HA 0.344 4.684 4.340 0.000 0.000 0.286 93 R C 0.189 176.541 176.300 0.086 0.000 0.967 93 R CA -0.794 55.359 56.100 0.090 0.000 0.933 93 R CB 0.643 30.947 30.300 0.007 0.000 1.146 93 R HN -0.103 nan 8.270 nan 0.000 0.468 94 F N 1.965 121.794 119.950 -0.200 0.000 2.623 94 F HA -0.025 4.502 4.527 0.000 0.000 0.386 94 F C 0.887 176.554 175.800 -0.223 0.000 1.068 94 F CA 0.500 58.259 58.000 -0.402 0.000 1.265 94 F CB -0.010 38.819 39.000 -0.285 0.000 1.026 94 F HN 0.288 nan 8.300 nan 0.000 0.568 95 K N 2.425 122.797 120.400 -0.047 0.000 2.790 95 K HA 0.473 4.793 4.320 0.000 0.000 0.253 95 K C 0.095 176.658 176.600 -0.062 0.000 1.082 95 K CA 0.203 56.476 56.287 -0.023 0.000 1.067 95 K CB 0.597 33.101 32.500 0.006 0.000 1.284 95 K HN 0.908 nan 8.250 nan 0.000 0.529 96 G N 2.357 111.113 108.800 -0.074 0.000 2.584 96 G HA2 -0.240 3.720 3.960 0.000 0.000 0.229 96 G HA3 -0.240 3.720 3.960 0.000 0.000 0.229 96 G C -0.982 173.832 174.900 -0.143 0.000 1.320 96 G CA 0.241 45.291 45.100 -0.084 0.000 0.891 96 G HN 0.699 nan 8.290 nan 0.000 0.573 97 E N -2.773 117.361 120.200 -0.111 0.000 2.432 97 E HA 0.482 4.832 4.350 0.000 0.000 0.279 97 E C -1.155 175.399 176.600 -0.077 0.000 1.099 97 E CA -0.738 55.584 56.400 -0.131 0.000 0.859 97 E CB 1.046 30.653 29.700 -0.156 0.000 1.402 97 E HN 1.086 nan 8.360 nan 0.000 0.451 98 V N 1.876 121.746 119.914 -0.074 0.000 2.488 98 V HA 0.238 4.358 4.120 0.000 0.000 0.277 98 V C 0.839 176.906 176.094 -0.044 0.000 1.046 98 V CA 0.267 62.537 62.300 -0.049 0.000 0.986 98 V CB 0.653 32.444 31.823 -0.054 0.000 0.989 98 V HN 0.780 nan 8.190 nan 0.000 0.475 99 T N 3.489 118.026 114.554 -0.029 0.000 2.828 99 T HA 0.265 4.615 4.350 0.000 0.000 0.290 99 T C -1.650 173.038 174.700 -0.021 0.000 1.019 99 T CA -1.529 60.556 62.100 -0.025 0.000 1.031 99 T CB 1.291 70.150 68.868 -0.014 0.000 1.001 99 T HN 0.417 nan 8.240 nan 0.000 0.531 100 P HA -0.126 nan 4.420 nan 0.000 0.214 100 P C 1.535 178.830 177.300 -0.008 0.000 1.163 100 P CA 1.260 64.352 63.100 -0.015 0.000 0.889 100 P CB 0.024 31.716 31.700 -0.013 0.000 0.790 101 E N 0.381 120.579 120.200 -0.004 0.000 2.070 101 E HA -0.262 4.088 4.350 0.000 0.000 0.197 101 E C 1.784 178.389 176.600 0.007 0.000 1.004 101 E CA 1.615 58.016 56.400 0.003 0.000 0.805 101 E CB -0.263 29.440 29.700 0.005 0.000 0.744 101 E HN 0.373 nan 8.360 nan 0.000 0.451 102 E N 0.385 120.589 120.200 0.005 0.000 2.106 102 E HA -0.236 4.114 4.350 0.000 0.000 0.192 102 E C 2.264 178.865 176.600 0.002 0.000 0.984 102 E CA 0.884 57.290 56.400 0.010 0.000 0.806 102 E CB -0.314 29.392 29.700 0.010 0.000 0.750 102 E HN 0.351 nan 8.360 nan 0.000 0.458 103 Q N 1.042 120.836 119.800 -0.010 0.000 2.084 103 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 103 Q C 2.239 178.238 176.000 -0.002 0.000 0.978 103 Q CA 1.567 57.360 55.803 -0.016 0.000 0.844 103 Q CB -0.167 28.557 28.738 -0.022 0.000 0.898 103 Q HN 0.339 nan 8.270 nan 0.000 0.426 104 A N 0.551 123.373 122.820 0.003 0.000 1.898 104 A HA -0.146 4.174 4.320 0.000 0.000 0.216 104 A C 1.959 179.558 177.584 0.024 0.000 1.181 104 A CA 1.217 53.260 52.037 0.010 0.000 0.620 104 A CB -0.583 18.421 19.000 0.007 0.000 0.819 104 A HN 0.469 nan 8.150 nan 0.000 0.442 105 I N -0.239 120.350 120.570 0.032 0.000 2.315 105 I HA -0.253 3.917 4.170 0.000 0.000 0.248 105 I C 2.917 179.089 176.117 0.091 0.000 1.117 105 I CA 0.958 62.292 61.300 0.056 0.000 1.404 105 I CB -0.259 37.777 38.000 0.061 0.000 1.071 105 I HN 0.349 nan 8.210 nan 0.000 0.419 106 A N 0.099 122.957 122.820 0.062 0.000 1.933 106 A HA -0.244 4.076 4.320 0.000 0.000 0.218 106 A C 2.261 179.888 177.584 0.072 0.000 1.175 106 A CA 1.482 53.551 52.037 0.054 0.000 0.628 106 A CB -0.537 18.456 19.000 -0.012 0.000 0.814 106 A HN 0.458 nan 8.150 nan 0.000 0.444 107 Q N -0.419 119.409 119.800 0.046 0.000 2.167 107 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 107 Q C 1.055 177.089 176.000 0.057 0.000 0.970 107 Q CA 1.239 57.067 55.803 0.041 0.000 0.855 107 Q CB -0.098 28.652 28.738 0.019 0.000 0.911 107 Q HN 0.628 nan 8.270 nan 0.000 0.438 108 N N -0.278 118.459 118.700 0.061 0.000 2.412 108 N HA -0.064 4.676 4.740 0.000 0.000 0.184 108 N C 0.125 175.665 175.510 0.050 0.000 1.101 108 N CA 0.257 53.332 53.050 0.041 0.000 0.881 108 N CB 0.016 38.513 38.487 0.018 0.000 0.969 108 N HN 0.266 nan 8.380 nan 0.000 0.459 109 H N 2.249 121.320 119.070 0.002 0.000 2.897 109 H HA 0.029 4.585 4.556 -0.000 0.000 0.347 109 H C -1.383 173.928 175.328 -0.029 0.000 1.068 109 H CA -0.817 55.226 56.048 -0.008 0.000 1.426 109 H CB 1.523 31.307 29.762 0.037 0.000 1.410 109 H HN -0.101 nan 8.280 nan 0.000 0.597 110 P HA -0.169 nan 4.420 nan 0.000 0.216 110 P C 1.188 178.492 177.300 0.007 0.000 1.150 110 P CA 1.498 64.459 63.100 -0.232 0.000 0.843 110 P CB -0.108 31.302 31.700 -0.483 0.000 0.787 111 F N -1.855 118.306 119.950 0.353 0.000 2.502 111 F HA -0.089 4.438 4.527 0.000 0.000 0.298 111 F C 1.947 177.814 175.800 0.111 0.000 1.111 111 F CA 0.279 58.403 58.000 0.207 0.000 1.445 111 F CB -0.013 39.090 39.000 0.171 0.000 1.081 111 F HN -0.229 nan 8.300 nan 0.000 0.558 112 V N -1.445 118.649 119.914 0.299 0.000 3.048 112 V HA -0.010 4.110 4.120 0.000 0.000 0.241 112 V C 0.770 176.923 176.094 0.098 0.000 1.129 112 V CA 0.359 62.754 62.300 0.158 0.000 1.128 112 V CB -0.028 31.870 31.823 0.125 0.000 0.849 112 V HN 0.111 nan 8.190 nan 0.000 0.475 113 Q N 0.000 119.852 119.800 0.087 0.000 2.315 113 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 113 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 113 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481