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 3f5w_1_C DATA FIRST_RESID 30 DATA SEQUENCE GAATVLLVIV LLAGSYLAVL AERGAPGAQL ITYPRALWWS VETATTVGYG DATA SEQUENCE DLYPVTLWGR CVAVVVMVAG ITSFGLVTAA LATWFVGQ 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 30 G C 0.000 174.901 174.900 0.002 0.000 0.946 30 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 31 A N 0.671 123.492 122.820 0.002 0.000 2.229 31 A HA 0.757 5.077 4.320 -0.000 0.000 0.211 31 A C 2.401 179.990 177.584 0.009 0.000 1.193 31 A CA 1.619 53.659 52.037 0.005 0.000 0.879 31 A CB -0.192 18.809 19.000 0.003 0.000 0.911 31 A HN 1.188 nan 8.150 nan 0.000 0.492 32 A N -0.314 122.511 122.820 0.008 0.000 1.908 32 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 32 A C 2.284 179.884 177.584 0.027 0.000 1.181 32 A CA 2.337 54.383 52.037 0.015 0.000 0.627 32 A CB -1.375 17.632 19.000 0.011 0.000 0.818 32 A HN 0.562 nan 8.150 nan 0.000 0.445 33 T N -1.507 113.065 114.554 0.029 0.000 3.026 33 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 33 T C 1.474 176.194 174.700 0.034 0.000 1.149 33 T CA 1.536 63.662 62.100 0.043 0.000 1.088 33 T CB -0.538 68.353 68.868 0.039 0.000 0.857 33 T HN 0.170 nan 8.240 nan 0.000 0.551 34 V N 0.267 120.194 119.914 0.023 0.000 2.500 34 V HA 0.180 4.300 4.120 -0.000 0.000 0.243 34 V C 2.255 178.359 176.094 0.016 0.000 1.039 34 V CA 1.218 63.529 62.300 0.017 0.000 1.053 34 V CB -0.069 31.761 31.823 0.011 0.000 0.695 34 V HN 0.548 nan 8.190 nan 0.000 0.463 35 L N -0.176 121.057 121.223 0.017 0.000 2.131 35 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 35 L C 2.105 178.983 176.870 0.015 0.000 1.092 35 L CA 2.067 56.915 54.840 0.014 0.000 0.759 35 L CB -0.579 41.489 42.059 0.014 0.000 0.903 35 L HN 0.373 nan 8.230 nan 0.000 0.435 36 L N -1.174 120.063 121.223 0.024 0.000 1.994 36 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 36 L C 2.338 179.211 176.870 0.006 0.000 1.071 36 L CA 1.933 56.784 54.840 0.018 0.000 0.745 36 L CB -0.621 41.468 42.059 0.050 0.000 0.892 36 L HN 0.109 nan 8.230 nan 0.000 0.431 37 V N 0.121 120.045 119.914 0.016 0.000 2.594 37 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 37 V C 2.439 178.541 176.094 0.013 0.000 1.069 37 V CA 1.226 63.536 62.300 0.016 0.000 1.082 37 V CB -0.782 31.054 31.823 0.022 0.000 0.680 37 V HN 0.379 nan 8.190 nan 0.000 0.469 38 I N -0.062 120.514 120.570 0.010 0.000 2.286 38 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 38 I C 2.446 178.570 176.117 0.012 0.000 1.104 38 I CA 1.316 62.620 61.300 0.006 0.000 1.397 38 I CB -1.183 36.819 38.000 0.004 0.000 1.072 38 I HN 0.198 nan 8.210 nan 0.000 0.417 39 V N 1.421 121.340 119.914 0.009 0.000 2.270 39 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 39 V C 2.685 178.786 176.094 0.013 0.000 1.043 39 V CA 1.369 63.674 62.300 0.009 0.000 1.014 39 V CB -0.704 31.111 31.823 -0.013 0.000 0.645 39 V HN 0.299 nan 8.190 nan 0.000 0.447 40 L N -0.609 120.608 121.223 -0.010 0.000 2.129 40 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 40 L C 2.383 179.288 176.870 0.057 0.000 1.087 40 L CA 1.573 56.406 54.840 -0.011 0.000 0.757 40 L CB -0.628 41.413 42.059 -0.029 0.000 0.896 40 L HN 0.338 nan 8.230 nan 0.000 0.434 41 L N -0.858 120.401 121.223 0.060 0.000 2.209 41 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 41 L C 2.778 179.718 176.870 0.117 0.000 1.094 41 L CA 0.687 55.578 54.840 0.085 0.000 0.790 41 L CB -0.438 41.646 42.059 0.042 0.000 0.932 41 L HN 0.179 nan 8.230 nan 0.000 0.447 42 A N 0.129 123.003 122.820 0.091 0.000 1.930 42 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 42 A C 2.315 180.019 177.584 0.200 0.000 1.176 42 A CA 1.344 53.449 52.037 0.113 0.000 0.632 42 A CB -0.879 18.159 19.000 0.063 0.000 0.819 42 A HN 0.390 nan 8.150 nan 0.000 0.445 43 G N -0.479 108.427 108.800 0.178 0.000 2.414 43 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 43 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 43 G C 1.957 177.074 174.900 0.362 0.000 1.188 43 G CA 1.538 46.786 45.100 0.245 0.000 0.783 43 G HN 0.620 nan 8.290 nan 0.000 0.537 44 S N -0.409 115.487 115.700 0.326 0.000 2.372 44 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 44 S C 2.126 176.959 174.600 0.389 0.000 1.044 44 S CA 2.045 60.467 58.200 0.370 0.000 1.050 44 S CB -0.587 62.794 63.200 0.303 0.000 0.901 44 S HN 0.508 nan 8.310 nan 0.000 0.447 45 Y N 1.541 121.991 120.300 0.251 0.000 2.109 45 Y HA -0.006 4.544 4.550 -0.000 0.000 0.285 45 Y C 2.174 178.219 175.900 0.241 0.000 1.131 45 Y CA 2.008 60.270 58.100 0.270 0.000 1.121 45 Y CB -0.528 37.986 38.460 0.091 0.000 0.987 45 Y HN 0.264 nan 8.280 nan 0.000 0.495 46 L N -0.109 121.332 121.223 0.364 0.000 2.042 46 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 46 L C 2.807 179.737 176.870 0.098 0.000 1.076 46 L CA 1.200 56.170 54.840 0.216 0.000 0.749 46 L CB -1.097 41.108 42.059 0.244 0.000 0.893 46 L HN 0.390 nan 8.230 nan 0.000 0.432 47 A N -0.145 122.758 122.820 0.139 0.000 1.873 47 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 47 A C 2.348 179.864 177.584 -0.114 0.000 1.193 47 A CA 2.279 54.316 52.037 0.001 0.000 0.629 47 A CB -1.055 17.924 19.000 -0.035 0.000 0.826 47 A HN 0.202 nan 8.150 nan 0.000 0.447 48 V N -0.542 119.301 119.914 -0.119 0.000 2.332 48 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 48 V C 2.555 178.522 176.094 -0.211 0.000 1.055 48 V CA 2.057 64.213 62.300 -0.241 0.000 1.038 48 V CB -0.782 30.764 31.823 -0.462 0.000 0.651 48 V HN 0.505 nan 8.190 nan 0.000 0.450 49 L N 0.166 121.283 121.223 -0.176 0.000 2.017 49 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 49 L C 2.609 179.416 176.870 -0.106 0.000 1.073 49 L CA 2.292 57.042 54.840 -0.151 0.000 0.745 49 L CB -0.982 40.994 42.059 -0.138 0.000 0.894 49 L HN 0.290 nan 8.230 nan 0.000 0.432 50 A N -0.888 121.893 122.820 -0.065 0.000 1.877 50 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 50 A C 2.209 179.779 177.584 -0.023 0.000 1.186 50 A CA 1.647 53.679 52.037 -0.009 0.000 0.620 50 A CB -0.450 18.597 19.000 0.079 0.000 0.822 50 A HN 0.426 nan 8.150 nan 0.000 0.443 51 E N 0.274 120.426 120.200 -0.079 0.000 2.152 51 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 51 E C 0.603 177.145 176.600 -0.098 0.000 0.983 51 E CA 0.189 56.529 56.400 -0.100 0.000 0.818 51 E CB -0.240 29.357 29.700 -0.171 0.000 0.758 51 E HN 0.507 nan 8.360 nan 0.000 0.467 52 R N -0.044 120.387 120.500 -0.114 0.000 2.623 52 R HA 0.156 4.496 4.340 -0.000 0.000 0.271 52 R C 1.112 177.371 176.300 -0.069 0.000 1.043 52 R CA 0.934 56.972 56.100 -0.103 0.000 1.083 52 R CB 0.383 30.612 30.300 -0.119 0.000 0.974 52 R HN 0.333 nan 8.270 nan 0.000 0.436 53 G N 0.667 109.433 108.800 -0.056 0.000 2.254 53 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 53 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 53 G C 0.014 174.898 174.900 -0.027 0.000 1.003 53 G CA -0.098 44.980 45.100 -0.036 0.000 0.622 53 G HN 0.823 nan 8.290 nan 0.000 0.507 54 A N 1.745 124.545 122.820 -0.032 0.000 2.316 54 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 54 A C -2.030 175.533 177.584 -0.034 0.000 1.339 54 A CA -1.054 50.968 52.037 -0.025 0.000 0.960 54 A CB 0.210 19.196 19.000 -0.024 0.000 1.152 54 A HN 0.143 nan 8.150 nan 0.000 0.547 55 P HA 0.257 nan 4.420 nan 0.000 0.261 55 P C 1.068 178.350 177.300 -0.030 0.000 1.203 55 P CA 1.828 64.912 63.100 -0.027 0.000 0.767 55 P CB 0.592 32.281 31.700 -0.018 0.000 0.785 56 G N 2.466 111.241 108.800 -0.042 0.000 2.179 56 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 56 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 56 G C 0.359 175.215 174.900 -0.073 0.000 0.990 56 G CA -0.152 44.920 45.100 -0.047 0.000 0.646 56 G HN 0.817 nan 8.290 nan 0.000 0.517 57 A N 0.134 122.904 122.820 -0.084 0.000 2.401 57 A HA 0.666 4.986 4.320 -0.000 0.000 0.259 57 A C 1.032 178.526 177.584 -0.149 0.000 1.103 57 A CA 0.774 52.737 52.037 -0.123 0.000 0.789 57 A CB 0.332 19.264 19.000 -0.114 0.000 1.035 57 A HN 0.468 nan 8.150 nan 0.000 0.491 58 Q N 1.176 120.856 119.800 -0.200 0.000 2.247 58 Q HA 0.139 4.479 4.340 -0.000 0.000 0.211 58 Q C -0.427 175.454 176.000 -0.199 0.000 0.861 58 Q CA -0.199 55.492 55.803 -0.186 0.000 0.949 58 Q CB 0.351 28.969 28.738 -0.199 0.000 1.115 58 Q HN 0.552 nan 8.270 nan 0.000 0.507 59 L N 2.562 123.631 121.223 -0.257 0.000 2.648 59 L HA 0.212 4.552 4.340 -0.000 0.000 0.238 59 L C 0.358 177.075 176.870 -0.256 0.000 1.316 59 L CA 0.279 54.939 54.840 -0.300 0.000 1.241 59 L CB -0.121 41.645 42.059 -0.488 0.000 1.499 59 L HN 0.216 nan 8.230 nan 0.000 0.411 60 I N -1.419 119.022 120.570 -0.214 0.000 3.817 60 I HA 0.362 4.532 4.170 -0.000 0.000 0.325 60 I C -0.249 175.693 176.117 -0.292 0.000 1.550 60 I CA -0.128 61.028 61.300 -0.240 0.000 1.100 60 I CB 0.521 38.409 38.000 -0.187 0.000 1.216 60 I HN 0.318 nan 8.210 nan 0.000 0.481 61 T N -3.630 110.760 114.554 -0.272 0.000 2.991 61 T HA 0.436 4.786 4.350 -0.000 0.000 0.303 61 T C 0.371 174.940 174.700 -0.219 0.000 1.015 61 T CA -0.478 61.451 62.100 -0.286 0.000 1.007 61 T CB 1.246 70.041 68.868 -0.122 0.000 1.034 61 T HN 0.209 nan 8.240 nan 0.000 0.446 62 Y N 2.078 122.388 120.300 0.016 0.000 2.069 62 Y HA -0.087 4.463 4.550 -0.000 0.000 0.278 62 Y C -0.616 175.342 175.900 0.097 0.000 1.175 62 Y CA 1.899 60.034 58.100 0.058 0.000 1.134 62 Y CB -2.075 36.426 38.460 0.069 0.000 0.965 62 Y HN 0.516 nan 8.280 nan 0.000 0.498 63 P HA -0.266 nan 4.420 nan 0.000 0.213 63 P C 1.180 178.603 177.300 0.205 0.000 1.176 63 P CA 2.697 65.906 63.100 0.182 0.000 0.919 63 P CB -0.194 31.579 31.700 0.121 0.000 0.791 64 R N -0.344 120.258 120.500 0.169 0.000 2.193 64 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 64 R C 2.033 178.515 176.300 0.305 0.000 1.110 64 R CA 1.515 57.763 56.100 0.246 0.000 0.988 64 R CB -1.320 29.075 30.300 0.158 0.000 0.871 64 R HN 0.056 nan 8.270 nan 0.000 0.458 65 A N 1.571 124.525 122.820 0.224 0.000 2.015 65 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 65 A C 2.069 179.883 177.584 0.384 0.000 1.163 65 A CA 0.829 53.030 52.037 0.273 0.000 0.646 65 A CB -0.236 18.868 19.000 0.173 0.000 0.806 65 A HN 0.338 nan 8.150 nan 0.000 0.448 66 L N -1.214 120.198 121.223 0.316 0.000 2.179 66 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 66 L C 2.078 179.103 176.870 0.257 0.000 1.096 66 L CA 1.442 56.438 54.840 0.259 0.000 0.779 66 L CB -0.630 41.565 42.059 0.227 0.000 0.922 66 L HN 0.700 nan 8.230 nan 0.000 0.443 67 W N -0.993 120.397 121.300 0.150 0.000 2.388 67 W HA -0.254 4.406 4.660 -0.000 0.000 0.294 67 W C 2.090 178.703 176.519 0.157 0.000 1.212 67 W CA 1.051 58.473 57.345 0.128 0.000 1.271 67 W CB -0.561 28.976 29.460 0.128 0.000 1.126 67 W HN 0.447 nan 8.180 nan 0.000 0.535 68 W N 2.798 124.025 121.300 -0.122 0.000 2.354 68 W HA -0.269 4.391 4.660 -0.000 0.000 0.315 68 W C 2.941 179.321 176.519 -0.231 0.000 1.206 68 W CA 3.701 60.919 57.345 -0.210 0.000 1.290 68 W CB -0.918 28.516 29.460 -0.043 0.000 1.152 68 W HN -0.064 nan 8.180 nan 0.000 0.489 69 S N 0.212 115.728 115.700 -0.307 0.000 2.380 69 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 69 S C 1.820 176.108 174.600 -0.521 0.000 1.043 69 S CA 2.147 60.004 58.200 -0.571 0.000 1.038 69 S CB -1.311 61.784 63.200 -0.174 0.000 0.872 69 S HN 0.187 nan 8.310 nan 0.000 0.456 70 V N 2.637 122.311 119.914 -0.400 0.000 2.261 70 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 70 V C 2.813 178.556 176.094 -0.584 0.000 1.047 70 V CA 2.239 64.284 62.300 -0.425 0.000 1.015 70 V CB -1.010 30.631 31.823 -0.302 0.000 0.642 70 V HN 0.569 nan 8.190 nan 0.000 0.446 71 E N 0.007 119.762 120.200 -0.742 0.000 2.114 71 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 71 E C 2.210 178.468 176.600 -0.569 0.000 1.008 71 E CA 2.006 57.981 56.400 -0.708 0.000 0.810 71 E CB -0.373 28.905 29.700 -0.702 0.000 0.739 71 E HN 0.637 nan 8.360 nan 0.000 0.456 72 T N 0.818 114.987 114.554 -0.642 0.000 2.737 72 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 72 T C 2.052 176.483 174.700 -0.449 0.000 1.038 72 T CA 1.250 63.006 62.100 -0.572 0.000 1.144 72 T CB -0.247 68.116 68.868 -0.842 0.000 0.866 72 T HN 0.278 nan 8.240 nan 0.000 0.434 73 A N 2.063 124.594 122.820 -0.480 0.000 1.873 73 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 73 A C 2.627 179.896 177.584 -0.524 0.000 1.186 73 A CA 2.190 53.970 52.037 -0.427 0.000 0.616 73 A CB -1.360 17.382 19.000 -0.430 0.000 0.823 73 A HN 0.620 nan 8.150 nan 0.000 0.442 74 T N -4.331 109.811 114.554 -0.686 0.000 2.929 74 T HA -0.066 4.284 4.350 -0.000 0.000 0.271 74 T C 1.146 175.648 174.700 -0.331 0.000 1.085 74 T CA 1.852 63.531 62.100 -0.701 0.000 1.125 74 T CB -0.733 67.798 68.868 -0.563 0.000 0.874 74 T HN 0.924 nan 8.240 nan 0.000 0.494 75 T N -0.350 114.008 114.554 -0.327 0.000 6.387 75 T HA -0.241 4.109 4.350 -0.000 0.000 0.290 75 T C 1.064 175.627 174.700 -0.228 0.000 1.901 75 T CA 0.923 62.885 62.100 -0.231 0.000 3.035 75 T CB -2.461 66.328 68.868 -0.132 0.000 1.917 75 T HN 0.581 nan 8.240 nan 0.000 1.121 76 V N 0.931 120.656 119.914 -0.314 0.000 2.636 76 V HA 0.089 4.209 4.120 -0.000 0.000 0.258 76 V C 1.812 177.688 176.094 -0.363 0.000 1.092 76 V CA 2.710 64.791 62.300 -0.366 0.000 1.110 76 V CB -1.128 30.327 31.823 -0.612 0.000 0.685 76 V HN 2.028 nan 8.190 nan 0.000 0.481 77 G N -1.360 107.266 108.800 -0.290 0.000 2.291 77 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.271 77 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.271 77 G C 0.060 174.982 174.900 0.037 0.000 1.099 77 G CA 0.474 45.499 45.100 -0.126 0.000 0.919 77 G HN 0.630 nan 8.290 nan 0.000 0.496 78 Y N -0.291 120.038 120.300 0.049 0.000 2.497 78 Y HA 0.288 4.838 4.550 -0.000 0.000 0.265 78 Y C 2.324 178.300 175.900 0.128 0.000 1.111 78 Y CA -0.134 58.028 58.100 0.104 0.000 1.288 78 Y CB 0.658 39.216 38.460 0.163 0.000 1.082 78 Y HN 0.910 nan 8.280 nan 0.000 0.536 79 G N 2.398 111.366 108.800 0.280 0.000 2.422 79 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.301 79 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.301 79 G C 0.309 175.404 174.900 0.325 0.000 0.981 79 G CA 0.966 46.234 45.100 0.281 0.000 0.994 79 G HN 0.637 nan 8.290 nan 0.000 0.514 80 D N -1.443 119.151 120.400 0.322 0.000 2.423 80 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 80 D C 0.887 177.283 176.300 0.160 0.000 1.068 80 D CA 0.161 54.305 54.000 0.240 0.000 0.860 80 D CB 0.362 41.317 40.800 0.257 0.000 0.992 80 D HN 0.473 nan 8.370 nan 0.000 0.504 81 L N 0.669 122.021 121.223 0.215 0.000 2.493 81 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 81 L C -1.613 175.355 176.870 0.163 0.000 0.954 81 L CA -1.172 53.700 54.840 0.052 0.000 0.844 81 L CB 2.094 44.249 42.059 0.161 0.000 1.302 81 L HN 0.042 nan 8.230 nan 0.000 0.405 82 Y N 2.091 122.364 120.300 -0.045 0.000 2.677 82 Y HA 0.744 5.294 4.550 0.000 0.000 0.334 82 Y C -3.093 172.676 175.900 -0.220 0.000 1.196 82 Y CA -2.295 55.760 58.100 -0.075 0.000 1.059 82 Y CB 0.579 39.084 38.460 0.075 0.000 1.315 82 Y HN 0.250 nan 8.280 nan 0.000 0.455 83 P HA 0.354 nan 4.420 nan 0.000 0.279 83 P C 0.067 177.422 177.300 0.093 0.000 1.252 83 P CA -0.386 62.678 63.100 -0.061 0.000 0.811 83 P CB 2.610 34.257 31.700 -0.088 0.000 1.035 84 V N -2.452 117.475 119.914 0.022 0.000 3.497 84 V HA 0.130 4.250 4.120 -0.000 0.000 0.272 84 V C 1.112 177.222 176.094 0.028 0.000 1.474 84 V CA 0.515 62.845 62.300 0.050 0.000 1.025 84 V CB -0.598 31.245 31.823 0.033 0.000 0.820 84 V HN 0.673 nan 8.190 nan 0.000 0.437 85 T N -1.120 113.446 114.554 0.020 0.000 2.874 85 T HA 0.482 4.832 4.350 -0.000 0.000 0.281 85 T C 0.937 175.658 174.700 0.036 0.000 0.994 85 T CA 0.231 62.356 62.100 0.041 0.000 1.015 85 T CB 2.130 71.043 68.868 0.075 0.000 1.028 85 T HN 0.142 nan 8.240 nan 0.000 0.523 86 L N 0.163 121.394 121.223 0.013 0.000 2.005 86 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 86 L C 2.230 179.039 176.870 -0.101 0.000 1.072 86 L CA 1.300 56.087 54.840 -0.087 0.000 0.744 86 L CB -1.360 40.583 42.059 -0.195 0.000 0.895 86 L HN 0.852 nan 8.230 nan 0.000 0.433 87 W N 0.421 121.726 121.300 0.009 0.000 2.338 87 W HA -0.078 4.582 4.660 0.000 0.000 0.304 87 W C 2.541 179.075 176.519 0.023 0.000 1.212 87 W CA 1.761 59.117 57.345 0.017 0.000 1.264 87 W CB -1.030 28.437 29.460 0.011 0.000 1.142 87 W HN 0.336 nan 8.180 nan 0.000 0.512 88 G N 0.380 109.309 108.800 0.214 0.000 2.469 88 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 88 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 88 G C 1.503 176.476 174.900 0.122 0.000 1.150 88 G CA 1.123 46.287 45.100 0.107 0.000 0.763 88 G HN 0.234 nan 8.290 nan 0.000 0.561 89 R N -0.581 119.976 120.500 0.094 0.000 2.152 89 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 89 R C 2.634 179.000 176.300 0.110 0.000 1.117 89 R CA 1.082 57.243 56.100 0.102 0.000 0.981 89 R CB -0.623 29.703 30.300 0.044 0.000 0.870 89 R HN 0.409 nan 8.270 nan 0.000 0.451 90 C N 0.037 119.392 119.300 0.092 0.000 2.462 90 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 90 C C 2.723 177.812 174.990 0.165 0.000 1.253 90 C CA 0.386 59.460 59.018 0.092 0.000 1.713 90 C CB -0.639 27.142 27.740 0.068 0.000 2.049 90 C HN 0.263 nan 8.230 nan 0.000 0.477 91 V N 1.866 121.919 119.914 0.232 0.000 2.380 91 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 91 V C 2.686 178.954 176.094 0.291 0.000 1.063 91 V CA 2.258 64.716 62.300 0.263 0.000 1.055 91 V CB -1.453 30.552 31.823 0.304 0.000 0.657 91 V HN 0.625 nan 8.190 nan 0.000 0.455 92 A N 0.169 123.203 122.820 0.357 0.000 1.851 92 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 92 A C 2.406 180.069 177.584 0.132 0.000 1.195 92 A CA 2.382 54.636 52.037 0.361 0.000 0.622 92 A CB -0.910 18.327 19.000 0.396 0.000 0.831 92 A HN 0.342 nan 8.150 nan 0.000 0.444 93 V N -0.220 119.757 119.914 0.106 0.000 2.324 93 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 93 V C 2.559 178.673 176.094 0.033 0.000 1.060 93 V CA 2.087 64.416 62.300 0.048 0.000 1.042 93 V CB -0.996 30.849 31.823 0.038 0.000 0.650 93 V HN 0.375 nan 8.190 nan 0.000 0.450 94 V N -0.205 119.744 119.914 0.059 0.000 2.343 94 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 94 V C 2.408 178.508 176.094 0.011 0.000 1.051 94 V CA 1.960 64.287 62.300 0.046 0.000 1.036 94 V CB -0.460 31.412 31.823 0.080 0.000 0.654 94 V HN 0.442 nan 8.190 nan 0.000 0.451 95 V N -0.397 119.513 119.914 -0.007 0.000 2.427 95 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 95 V C 2.308 178.325 176.094 -0.129 0.000 1.051 95 V CA 2.203 64.445 62.300 -0.096 0.000 1.048 95 V CB -0.686 31.001 31.823 -0.227 0.000 0.666 95 V HN 0.468 nan 8.190 nan 0.000 0.456 96 M N -0.469 119.068 119.600 -0.106 0.000 2.067 96 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 96 M C 2.235 178.497 176.300 -0.062 0.000 1.069 96 M CA 1.727 56.966 55.300 -0.102 0.000 1.117 96 M CB -0.716 31.843 32.600 -0.068 0.000 1.334 96 M HN 0.214 nan 8.290 nan 0.000 0.407 97 V N 0.828 120.722 119.914 -0.033 0.000 2.216 97 V HA -0.273 3.847 4.120 -0.000 0.000 0.243 97 V C 2.736 178.822 176.094 -0.014 0.000 1.044 97 V CA 2.226 64.516 62.300 -0.016 0.000 0.995 97 V CB -1.456 30.365 31.823 -0.003 0.000 0.633 97 V HN 0.547 nan 8.190 nan 0.000 0.446 98 A N 0.425 123.237 122.820 -0.013 0.000 1.892 98 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 98 A C 2.359 179.934 177.584 -0.015 0.000 1.188 98 A CA 2.462 54.494 52.037 -0.008 0.000 0.631 98 A CB -1.340 17.657 19.000 -0.004 0.000 0.822 98 A HN 0.600 nan 8.150 nan 0.000 0.447 99 G N -0.644 108.127 108.800 -0.048 0.000 2.396 99 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 99 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 99 G C 1.506 176.383 174.900 -0.038 0.000 1.166 99 G CA 0.831 45.889 45.100 -0.070 0.000 0.793 99 G HN 0.454 nan 8.290 nan 0.000 0.533 100 I N 1.166 121.710 120.570 -0.044 0.000 2.361 100 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 100 I C 2.808 178.967 176.117 0.070 0.000 1.133 100 I CA 1.190 62.495 61.300 0.007 0.000 1.413 100 I CB -0.280 37.708 38.000 -0.021 0.000 1.073 100 I HN 0.115 nan 8.210 nan 0.000 0.424 101 T N -0.653 113.924 114.554 0.038 0.000 2.735 101 T HA -0.138 4.212 4.350 -0.000 0.000 0.256 101 T C 2.086 176.821 174.700 0.058 0.000 1.042 101 T CA 1.560 63.683 62.100 0.037 0.000 1.147 101 T CB -0.223 68.656 68.868 0.017 0.000 0.865 101 T HN 0.214 nan 8.240 nan 0.000 0.421 102 S N 0.776 116.511 115.700 0.058 0.000 2.402 102 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 102 S C 1.282 175.966 174.600 0.141 0.000 1.030 102 S CA 0.753 58.996 58.200 0.070 0.000 1.003 102 S CB -0.572 62.658 63.200 0.051 0.000 0.813 102 S HN 0.400 nan 8.310 nan 0.000 0.477 103 F N 2.348 122.273 119.950 -0.042 0.000 2.738 103 F HA 0.281 4.808 4.527 -0.000 0.000 0.301 103 F C 1.398 177.177 175.800 -0.034 0.000 1.269 103 F CA -0.473 57.502 58.000 -0.043 0.000 1.441 103 F CB -0.806 38.160 39.000 -0.058 0.000 1.101 103 F HN 0.177 nan 8.300 nan 0.000 0.545 104 G N 0.692 109.503 108.800 0.017 0.000 3.639 104 G HA2 0.166 4.126 3.960 -0.000 0.000 0.279 104 G HA3 0.166 4.126 3.960 -0.000 0.000 0.279 104 G C 1.014 175.867 174.900 -0.079 0.000 1.312 104 G CA -0.079 44.990 45.100 -0.052 0.000 1.355 104 G HN 0.539 nan 8.290 nan 0.000 0.595 105 L N -0.791 120.344 121.223 -0.147 0.000 2.717 105 L HA 0.256 4.596 4.340 -0.000 0.000 0.239 105 L C 2.231 178.961 176.870 -0.232 0.000 1.086 105 L CA 0.249 55.010 54.840 -0.132 0.000 0.897 105 L CB 0.236 42.262 42.059 -0.055 0.000 1.214 105 L HN 0.049 nan 8.230 nan 0.000 0.508 106 V N 1.302 120.956 119.914 -0.433 0.000 2.282 106 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 106 V C 2.724 178.684 176.094 -0.225 0.000 1.057 106 V CA 2.794 64.832 62.300 -0.436 0.000 1.032 106 V CB -0.629 30.851 31.823 -0.572 0.000 0.645 106 V HN 0.730 nan 8.190 nan 0.000 0.447 107 T N -0.448 113.999 114.554 -0.178 0.000 2.684 107 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 107 T C 1.982 176.633 174.700 -0.083 0.000 1.036 107 T CA 1.542 63.577 62.100 -0.109 0.000 1.148 107 T CB -0.735 68.082 68.868 -0.086 0.000 0.863 107 T HN 0.555 nan 8.240 nan 0.000 0.436 108 A N 2.063 124.835 122.820 -0.080 0.000 1.908 108 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 108 A C 2.744 180.296 177.584 -0.054 0.000 1.181 108 A CA 1.951 53.955 52.037 -0.056 0.000 0.627 108 A CB -1.306 17.665 19.000 -0.047 0.000 0.818 108 A HN 0.684 nan 8.150 nan 0.000 0.445 109 A N -0.985 121.792 122.820 -0.071 0.000 2.119 109 A HA 0.282 4.602 4.320 -0.000 0.000 0.217 109 A C 2.189 179.740 177.584 -0.055 0.000 1.153 109 A CA 1.707 53.709 52.037 -0.059 0.000 0.692 109 A CB -0.868 18.088 19.000 -0.073 0.000 0.799 109 A HN 1.232 nan 8.150 nan 0.000 0.458 110 L N -2.091 119.093 121.223 -0.066 0.000 2.341 110 L HA 0.523 4.863 4.340 -0.000 0.000 0.214 110 L C 2.618 179.465 176.870 -0.039 0.000 1.115 110 L CA 1.866 56.673 54.840 -0.054 0.000 0.820 110 L CB -1.807 40.213 42.059 -0.064 0.000 0.944 110 L HN 0.586 nan 8.230 nan 0.000 0.452 111 A N -1.118 121.680 122.820 -0.038 0.000 1.862 111 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 111 A C 2.408 179.979 177.584 -0.022 0.000 1.220 111 A CA 1.705 53.725 52.037 -0.028 0.000 0.616 111 A CB -0.991 17.992 19.000 -0.028 0.000 0.878 111 A HN 0.428 nan 8.150 nan 0.000 0.453 112 T N -1.189 113.352 114.554 -0.022 0.000 2.699 112 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 112 T C 1.774 176.465 174.700 -0.015 0.000 1.036 112 T CA 2.193 64.283 62.100 -0.017 0.000 1.147 112 T CB -0.721 68.138 68.868 -0.016 0.000 0.862 112 T HN 0.823 nan 8.240 nan 0.000 0.446 113 W N -0.156 121.133 121.300 -0.018 0.000 3.077 113 W HA 0.498 5.158 4.660 -0.000 0.000 0.245 113 W C 2.345 178.856 176.519 -0.015 0.000 1.316 113 W CA 0.131 57.467 57.345 -0.015 0.000 1.537 113 W CB -1.406 28.043 29.460 -0.018 0.000 1.131 113 W HN 0.485 nan 8.180 nan 0.000 0.695 114 F N -0.518 119.423 119.950 -0.016 0.000 2.656 114 F HA 0.407 4.934 4.527 -0.000 0.000 0.291 114 F C 2.009 177.802 175.800 -0.012 0.000 1.122 114 F CA 1.309 59.300 58.000 -0.015 0.000 1.427 114 F CB -0.775 38.214 39.000 -0.018 0.000 1.125 114 F HN 0.371 nan 8.300 nan 0.000 0.583 115 V N 0.315 120.222 119.914 -0.011 0.000 2.423 115 V HA 0.400 4.520 4.120 -0.000 0.000 0.233 115 V C 2.229 178.319 176.094 -0.007 0.000 1.067 115 V CA 1.087 63.382 62.300 -0.009 0.000 1.073 115 V CB -1.379 30.438 31.823 -0.009 0.000 0.715 115 V HN 0.433 nan 8.190 nan 0.000 0.485 116 G N 0.169 108.965 108.800 -0.007 0.000 3.324 116 G HA2 0.567 4.527 3.960 -0.000 0.000 0.232 116 G HA3 0.567 4.527 3.960 -0.000 0.000 0.232 116 G C 0.136 175.033 174.900 -0.004 0.000 1.213 116 G CA 1.840 46.937 45.100 -0.005 0.000 1.637 116 G HN 1.631 nan 8.290 nan 0.000 0.572 117 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 117 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 117 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 117 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481