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 1nc9_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAEX XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.832 174.900 -0.113 0.000 0.946 16 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 17 I N 2.279 122.603 120.570 -0.410 0.000 2.500 17 I HA 0.079 4.248 4.170 -0.000 0.000 0.252 17 I C 1.012 177.178 176.117 0.081 0.000 1.142 17 I CA 0.880 62.049 61.300 -0.219 0.000 1.451 17 I CB -0.183 37.466 38.000 -0.586 0.000 1.093 17 I HN 0.097 nan 8.210 nan 0.000 0.430 18 T N 1.741 116.251 114.554 -0.073 0.000 2.902 18 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 18 T C 0.306 174.985 174.700 -0.035 0.000 1.012 18 T CA 0.683 62.754 62.100 -0.048 0.000 1.151 18 T CB 0.728 69.547 68.868 -0.083 0.000 0.946 18 T HN 0.639 nan 8.240 nan 0.000 0.542 19 G N 2.142 110.906 108.800 -0.059 0.000 2.362 19 G HA2 0.296 4.255 3.960 -0.000 0.000 0.288 19 G HA3 0.296 4.255 3.960 -0.000 0.000 0.288 19 G C -1.009 173.751 174.900 -0.232 0.000 1.305 19 G CA -0.970 44.011 45.100 -0.198 0.000 0.910 19 G HN 0.664 nan 8.290 nan 0.000 0.518 20 T N 0.694 115.025 114.554 -0.373 0.000 2.771 20 T HA 0.606 4.956 4.350 -0.000 0.000 0.281 20 T C -1.128 173.249 174.700 -0.539 0.000 0.982 20 T CA 0.200 62.088 62.100 -0.353 0.000 0.978 20 T CB 0.809 69.493 68.868 -0.306 0.000 0.930 20 T HN 0.442 nan 8.240 nan 0.000 0.447 21 W N 2.079 123.182 121.300 -0.328 0.000 2.761 21 W HA 0.628 5.292 4.660 0.006 0.000 0.340 21 W C -1.080 175.321 176.519 -0.196 0.000 1.072 21 W CA -0.922 56.326 57.345 -0.162 0.000 1.215 21 W CB 1.234 30.668 29.460 -0.044 0.000 1.420 21 W HN 0.578 nan 8.180 nan 0.000 0.519 22 Y N 2.621 123.220 120.300 0.499 0.000 2.409 22 Y HA 0.295 4.846 4.550 0.000 0.000 0.343 22 Y C 0.572 176.629 175.900 0.262 0.000 0.973 22 Y CA -1.243 57.075 58.100 0.363 0.000 1.064 22 Y CB 1.253 39.835 38.460 0.203 0.000 1.207 22 Y HN 0.408 nan 8.280 nan 0.000 0.452 23 N N 1.374 120.221 118.700 0.245 0.000 2.448 23 N HA 0.032 4.772 4.740 -0.000 0.000 0.274 23 N C 0.881 176.395 175.510 0.006 0.000 1.239 23 N CA -0.603 52.342 53.050 -0.175 0.000 0.982 23 N CB 0.496 38.679 38.487 -0.507 0.000 1.199 23 N HN 0.755 nan 8.380 nan 0.000 0.576 24 Q N -0.309 119.455 119.800 -0.060 0.000 2.226 24 Q HA -0.088 4.251 4.340 -0.000 0.000 0.204 24 Q C 0.898 176.915 176.000 0.028 0.000 0.975 24 Q CA 1.425 57.230 55.803 0.003 0.000 0.866 24 Q CB -0.473 28.262 28.738 -0.006 0.000 0.915 24 Q HN 0.683 nan 8.270 nan 0.000 0.440 25 L N 0.360 121.606 121.223 0.037 0.000 2.629 25 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 25 L C 1.194 178.115 176.870 0.084 0.000 1.151 25 L CA 0.625 55.497 54.840 0.053 0.000 0.924 25 L CB 0.176 42.266 42.059 0.052 0.000 1.137 25 L HN 0.500 nan 8.230 nan 0.000 0.457 26 G N -1.337 107.535 108.800 0.119 0.000 2.176 26 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.253 26 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.253 26 G C 0.385 175.433 174.900 0.245 0.000 0.979 26 G CA 0.302 45.493 45.100 0.153 0.000 0.641 26 G HN 0.375 nan 8.290 nan 0.000 0.530 27 S N 0.232 116.098 115.700 0.276 0.000 2.585 27 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 27 S C 0.204 175.085 174.600 0.467 0.000 1.339 27 S CA 0.288 58.683 58.200 0.326 0.000 1.028 27 S CB 1.748 65.157 63.200 0.347 0.000 0.906 27 S HN 0.413 nan 8.310 nan 0.000 0.528 28 T N 2.531 117.258 114.554 0.288 0.000 2.758 28 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 28 T C -0.874 173.834 174.700 0.014 0.000 0.981 28 T CA -0.193 62.001 62.100 0.157 0.000 0.965 28 T CB -0.150 68.766 68.868 0.081 0.000 0.927 28 T HN 0.438 nan 8.240 nan 0.000 0.448 29 F N 3.260 123.156 119.950 -0.090 0.000 2.449 29 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 29 F C -0.113 175.571 175.800 -0.194 0.000 1.127 29 F CA -1.161 56.736 58.000 -0.171 0.000 0.975 29 F CB 1.052 39.868 39.000 -0.306 0.000 1.146 29 F HN 0.333 nan 8.300 nan 0.000 0.444 30 I N 4.748 125.257 120.570 -0.102 0.000 2.312 30 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 30 I C -0.515 175.524 176.117 -0.131 0.000 1.008 30 I CA -0.501 60.738 61.300 -0.102 0.000 1.226 30 I CB 1.142 39.076 38.000 -0.109 0.000 1.371 30 I HN 0.192 nan 8.210 nan 0.000 0.468 31 V N 5.258 125.114 119.914 -0.097 0.000 2.540 31 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 31 V C -0.027 176.000 176.094 -0.113 0.000 1.035 31 V CA -0.514 61.688 62.300 -0.164 0.000 0.873 31 V CB 2.027 33.694 31.823 -0.259 0.000 0.992 31 V HN 0.711 nan 8.190 nan 0.000 0.428 32 T N 3.988 118.466 114.554 -0.125 0.000 2.779 32 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 32 T C 0.053 174.686 174.700 -0.111 0.000 0.987 32 T CA -0.286 61.755 62.100 -0.099 0.000 0.966 32 T CB 1.556 70.383 68.868 -0.068 0.000 0.933 32 T HN 0.879 nan 8.240 nan 0.000 0.442 33 A N 2.922 125.655 122.820 -0.144 0.000 2.260 33 A HA 0.698 5.017 4.320 -0.000 0.000 0.312 33 A C 0.827 178.427 177.584 0.027 0.000 1.321 33 A CA -0.642 51.288 52.037 -0.177 0.000 0.928 33 A CB -0.028 18.667 19.000 -0.509 0.000 1.158 33 A HN 0.940 nan 8.150 nan 0.000 0.542 34 G N 0.685 109.575 108.800 0.150 0.000 2.507 34 G HA2 0.476 4.436 3.960 -0.000 0.000 0.271 34 G HA3 0.476 4.436 3.960 -0.000 0.000 0.271 34 G C 1.125 176.128 174.900 0.171 0.000 1.189 34 G CA 0.105 45.284 45.100 0.130 0.000 0.859 34 G HN 1.270 nan 8.290 nan 0.000 0.542 35 A N 0.891 123.764 122.820 0.088 0.000 1.896 35 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 35 A C 1.459 179.053 177.584 0.017 0.000 1.206 35 A CA 2.223 54.294 52.037 0.058 0.000 0.647 35 A CB -0.339 18.678 19.000 0.028 0.000 0.828 35 A HN 0.568 nan 8.150 nan 0.000 0.455 36 D N -2.597 117.793 120.400 -0.016 0.000 2.863 36 D HA 0.443 5.083 4.640 -0.000 0.000 0.323 36 D C 0.614 176.824 176.300 -0.149 0.000 1.286 36 D CA 0.812 54.761 54.000 -0.085 0.000 0.921 36 D CB -0.319 40.444 40.800 -0.061 0.000 1.024 36 D HN 0.623 nan 8.370 nan 0.000 0.505 37 G N 0.999 109.628 108.800 -0.285 0.000 2.143 37 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.249 37 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.249 37 G C 0.524 175.384 174.900 -0.066 0.000 0.981 37 G CA -0.058 44.706 45.100 -0.560 0.000 0.665 37 G HN 0.742 nan 8.290 nan 0.000 0.528 38 A N -0.094 122.787 122.820 0.101 0.000 2.401 38 A HA 0.735 5.055 4.320 -0.000 0.000 0.259 38 A C -0.066 177.645 177.584 0.212 0.000 1.103 38 A CA -0.037 52.078 52.037 0.131 0.000 0.789 38 A CB 0.769 19.812 19.000 0.071 0.000 1.035 38 A HN 0.830 nan 8.150 nan 0.000 0.491 39 L N 2.629 123.947 121.223 0.158 0.000 2.296 39 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 39 L C 0.685 177.558 176.870 0.006 0.000 1.023 39 L CA 0.428 55.309 54.840 0.069 0.000 0.812 39 L CB 1.549 43.657 42.059 0.083 0.000 1.223 39 L HN 0.941 nan 8.230 nan 0.000 0.421 40 T N 0.023 114.548 114.554 -0.049 0.000 2.901 40 T HA 1.010 5.360 4.350 -0.000 0.000 0.293 40 T C -0.169 174.458 174.700 -0.122 0.000 1.084 40 T CA -0.263 61.798 62.100 -0.066 0.000 1.008 40 T CB 2.307 71.152 68.868 -0.038 0.000 1.170 40 T HN 0.967 nan 8.240 nan 0.000 0.509 41 G N 0.337 109.062 108.800 -0.125 0.000 2.351 41 G HA2 0.507 4.467 3.960 -0.000 0.000 0.279 41 G HA3 0.507 4.467 3.960 -0.000 0.000 0.279 41 G C -0.815 173.992 174.900 -0.154 0.000 1.297 41 G CA -0.064 44.945 45.100 -0.152 0.000 0.886 41 G HN 1.714 nan 8.290 nan 0.000 0.493 42 T N -2.474 111.972 114.554 -0.180 0.000 2.883 42 T HA 0.913 5.263 4.350 -0.000 0.000 0.301 42 T C -0.380 174.147 174.700 -0.288 0.000 1.158 42 T CA 0.220 62.215 62.100 -0.175 0.000 1.007 42 T CB 1.771 70.566 68.868 -0.121 0.000 1.186 42 T HN 2.259 nan 8.240 nan 0.000 0.499 43 A N 1.565 124.196 122.820 -0.314 0.000 2.342 43 A HA 0.886 5.206 4.320 -0.000 0.000 0.323 43 A C -0.166 177.284 177.584 -0.224 0.000 1.125 43 A CA -0.687 50.990 52.037 -0.598 0.000 0.785 43 A CB 1.071 19.634 19.000 -0.728 0.000 1.221 43 A HN 1.131 nan 8.150 nan 0.000 0.463 53 R N 0.605 120.943 120.500 -0.269 0.000 2.460 53 R HA 0.748 5.088 4.340 -0.000 0.000 0.303 53 R C -1.770 174.283 176.300 -0.412 0.000 0.968 53 R CA -0.212 55.771 56.100 -0.195 0.000 0.889 53 R CB 0.706 30.940 30.300 -0.110 0.000 1.123 53 R HN 0.344 nan 8.270 nan 0.000 0.455 54 Y N 1.651 121.947 120.300 -0.007 0.000 2.576 54 Y HA 0.390 4.940 4.550 0.000 0.000 0.346 54 Y C -0.415 175.413 175.900 -0.120 0.000 1.018 54 Y CA -1.095 56.978 58.100 -0.046 0.000 1.050 54 Y CB 2.005 40.421 38.460 -0.072 0.000 1.280 54 Y HN 0.200 nan 8.280 nan 0.000 0.474 55 V N 3.997 123.939 119.914 0.047 0.000 2.583 55 V HA 0.267 4.386 4.120 -0.000 0.000 0.287 55 V C -0.383 175.677 176.094 -0.058 0.000 1.051 55 V CA -0.407 61.877 62.300 -0.027 0.000 1.010 55 V CB 0.676 32.488 31.823 -0.018 0.000 0.988 55 V HN 0.536 nan 8.190 nan 0.000 0.478 56 L N 3.414 124.583 121.223 -0.089 0.000 2.334 56 L HA 0.980 5.320 4.340 -0.000 0.000 0.273 56 L C -0.360 176.489 176.870 -0.035 0.000 1.013 56 L CA -0.152 54.645 54.840 -0.073 0.000 0.816 56 L CB 2.008 43.951 42.059 -0.193 0.000 1.278 56 L HN 0.569 nan 8.230 nan 0.000 0.431 57 T N 1.065 115.652 114.554 0.055 0.000 2.933 57 T HA 0.905 5.254 4.350 -0.000 0.000 0.305 57 T C -0.439 174.356 174.700 0.159 0.000 1.092 57 T CA 0.214 62.355 62.100 0.068 0.000 1.008 57 T CB 1.238 70.134 68.868 0.047 0.000 1.102 57 T HN 1.366 nan 8.240 nan 0.000 0.469 58 G N 2.957 111.846 108.800 0.148 0.000 2.578 58 G HA2 0.697 4.657 3.960 -0.000 0.000 0.302 58 G HA3 0.697 4.657 3.960 -0.000 0.000 0.302 58 G C -1.918 173.082 174.900 0.166 0.000 1.243 58 G CA -0.772 44.447 45.100 0.198 0.000 0.843 58 G HN 0.737 nan 8.290 nan 0.000 0.486 59 R N -1.213 119.400 120.500 0.189 0.000 2.799 59 R HA 0.624 4.964 4.340 -0.000 0.000 0.270 59 R C -1.645 174.807 176.300 0.253 0.000 1.010 59 R CA -0.669 55.534 56.100 0.171 0.000 0.916 59 R CB 1.700 32.043 30.300 0.071 0.000 1.228 59 R HN 0.942 nan 8.270 nan 0.000 0.469 60 Y N -2.318 118.001 120.300 0.030 0.000 2.625 60 Y HA 0.412 4.963 4.550 0.002 0.000 0.338 60 Y C -0.956 174.952 175.900 0.014 0.000 1.123 60 Y CA -1.539 56.575 58.100 0.023 0.000 1.046 60 Y CB 1.015 39.480 38.460 0.008 0.000 1.299 60 Y HN 0.442 nan 8.280 nan 0.000 0.464 61 D N 1.401 121.804 120.400 0.005 0.000 2.342 61 D HA 0.130 4.770 4.640 -0.000 0.000 0.260 61 D C 0.625 176.828 176.300 -0.160 0.000 1.278 61 D CA 0.514 54.459 54.000 -0.091 0.000 0.910 61 D CB 0.922 41.737 40.800 0.025 0.000 1.079 61 D HN 0.680 nan 8.370 nan 0.000 0.496 62 S N 2.283 117.756 115.700 -0.378 0.000 2.603 62 S HA 0.214 4.684 4.470 -0.000 0.000 0.220 62 S C 0.861 175.434 174.600 -0.045 0.000 0.967 62 S CA -0.140 57.904 58.200 -0.260 0.000 0.920 62 S CB 0.323 63.316 63.200 -0.345 0.000 0.773 62 S HN 0.472 nan 8.310 nan 0.000 0.529 63 A N 2.533 125.335 122.820 -0.030 0.000 3.317 63 A HA 0.570 4.889 4.320 -0.000 0.000 0.307 63 A C -2.637 174.962 177.584 0.025 0.000 1.003 63 A CA -1.293 50.748 52.037 0.006 0.000 0.882 63 A CB 0.331 19.324 19.000 -0.010 0.000 1.136 63 A HN 0.331 nan 8.150 nan 0.000 0.488 64 P HA 0.400 nan 4.420 nan 0.000 0.272 64 P C 0.427 177.758 177.300 0.051 0.000 1.240 64 P CA 0.004 63.142 63.100 0.063 0.000 0.791 64 P CB 0.801 32.561 31.700 0.100 0.000 0.978 65 A N 1.270 124.118 122.820 0.047 0.000 2.492 65 A HA 0.234 4.554 4.320 -0.000 0.000 0.236 65 A C 1.418 179.028 177.584 0.043 0.000 1.078 65 A CA 0.641 52.701 52.037 0.038 0.000 0.773 65 A CB -0.634 18.386 19.000 0.034 0.000 1.023 65 A HN 0.660 nan 8.150 nan 0.000 0.504 66 T N -1.269 113.306 114.554 0.035 0.000 3.037 66 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 66 T C 0.833 175.553 174.700 0.033 0.000 1.073 66 T CA 0.737 62.858 62.100 0.036 0.000 1.091 66 T CB -0.354 68.532 68.868 0.030 0.000 0.935 66 T HN 0.784 nan 8.240 nan 0.000 0.488 67 D N 2.164 122.581 120.400 0.028 0.000 2.429 67 D HA 0.125 4.764 4.640 -0.000 0.000 0.237 67 D C 1.626 177.941 176.300 0.026 0.000 1.045 67 D CA 0.778 54.792 54.000 0.024 0.000 0.974 67 D CB -1.182 39.630 40.800 0.021 0.000 0.871 67 D HN 0.617 nan 8.370 nan 0.000 0.525 68 G N -1.457 107.362 108.800 0.032 0.000 2.194 68 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.236 68 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.236 68 G C 0.504 175.424 174.900 0.033 0.000 0.987 68 G CA 0.142 45.260 45.100 0.031 0.000 0.635 68 G HN 0.476 nan 8.290 nan 0.000 0.520 69 S N 0.619 116.341 115.700 0.037 0.000 2.584 69 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 69 S C 1.212 175.845 174.600 0.054 0.000 1.346 69 S CA 0.269 58.492 58.200 0.039 0.000 1.018 69 S CB 1.014 64.238 63.200 0.039 0.000 0.899 69 S HN 1.262 nan 8.310 nan 0.000 0.542 70 G N 0.547 109.379 108.800 0.053 0.000 2.616 70 G HA2 0.424 4.384 3.960 -0.000 0.000 0.268 70 G HA3 0.424 4.384 3.960 -0.000 0.000 0.268 70 G C -0.712 174.257 174.900 0.115 0.000 1.213 70 G CA -0.494 44.651 45.100 0.076 0.000 0.926 70 G HN 0.580 nan 8.290 nan 0.000 0.523 71 T N 0.811 115.473 114.554 0.179 0.000 2.743 71 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 71 T C 0.557 175.356 174.700 0.164 0.000 0.972 71 T CA -0.031 62.185 62.100 0.193 0.000 0.967 71 T CB 1.089 70.116 68.868 0.265 0.000 0.926 71 T HN 0.800 nan 8.240 nan 0.000 0.459 72 A N 4.024 126.917 122.820 0.121 0.000 2.425 72 A HA 0.689 5.008 4.320 -0.000 0.000 0.249 72 A C -0.224 177.431 177.584 0.118 0.000 1.084 72 A CA -0.312 51.780 52.037 0.092 0.000 0.781 72 A CB -0.267 18.768 19.000 0.060 0.000 1.019 72 A HN 0.800 nan 8.150 nan 0.000 0.490 73 L N -0.768 120.509 121.223 0.089 0.000 2.765 73 L HA 1.022 5.362 4.340 -0.000 0.000 0.263 73 L C -0.110 176.789 176.870 0.048 0.000 1.068 73 L CA -0.117 54.793 54.840 0.118 0.000 0.903 73 L CB 1.119 43.277 42.059 0.165 0.000 1.512 73 L HN 1.125 nan 8.230 nan 0.000 0.404 74 G N -1.455 107.395 108.800 0.084 0.000 2.698 74 G HA2 0.698 4.658 3.960 -0.000 0.000 0.293 74 G HA3 0.698 4.658 3.960 -0.000 0.000 0.293 74 G C -2.440 172.557 174.900 0.161 0.000 1.437 74 G CA -0.201 44.897 45.100 -0.003 0.000 0.852 74 G HN 1.302 nan 8.290 nan 0.000 0.499 75 W N -0.625 120.755 121.300 0.133 0.000 3.042 75 W HA 0.831 5.493 4.660 0.004 0.000 0.342 75 W C -0.945 175.714 176.519 0.232 0.000 1.240 75 W CA -1.334 56.082 57.345 0.117 0.000 1.166 75 W CB 0.962 30.434 29.460 0.019 0.000 1.469 75 W HN 0.599 nan 8.180 nan 0.000 0.579 76 T N 1.476 116.319 114.554 0.481 0.000 2.893 76 T HA 0.647 4.997 4.350 -0.000 0.000 0.291 76 T C -1.488 173.396 174.700 0.307 0.000 1.028 76 T CA -0.665 61.644 62.100 0.348 0.000 0.995 76 T CB 1.898 70.860 68.868 0.156 0.000 1.051 76 T HN 0.448 nan 8.240 nan 0.000 0.470 77 V N 1.876 121.904 119.914 0.190 0.000 2.525 77 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 77 V C -0.070 175.718 176.094 -0.510 0.000 1.034 77 V CA -1.063 61.111 62.300 -0.211 0.000 0.863 77 V CB 1.575 33.129 31.823 -0.447 0.000 0.999 77 V HN 1.121 nan 8.190 nan 0.000 0.423 78 A N 3.890 126.482 122.820 -0.380 0.000 2.320 78 A HA 0.548 4.868 4.320 -0.000 0.000 0.287 78 A C -0.467 176.864 177.584 -0.423 0.000 1.181 78 A CA -0.371 51.476 52.037 -0.317 0.000 0.831 78 A CB 0.142 19.087 19.000 -0.090 0.000 1.102 78 A HN 0.942 nan 8.150 nan 0.000 0.513 79 W N 2.566 123.800 121.300 -0.110 0.000 1.564 79 W HA 0.361 5.021 4.660 0.001 0.000 0.448 79 W C 0.731 177.229 176.519 -0.036 0.000 0.601 79 W CA -0.024 57.123 57.345 -0.331 0.000 2.326 79 W CB 0.049 29.307 29.460 -0.337 0.000 1.355 79 W HN 0.637 nan 8.180 nan 0.000 0.382 80 K N 2.586 123.163 120.400 0.295 0.000 2.471 80 K HA 0.261 4.581 4.320 -0.000 0.000 0.252 80 K C -0.263 176.545 176.600 0.347 0.000 0.938 80 K CA -0.530 55.938 56.287 0.301 0.000 0.796 80 K CB 0.876 33.455 32.500 0.131 0.000 1.161 80 K HN 0.136 nan 8.250 nan 0.000 0.425 81 N N 1.651 120.489 118.700 0.229 0.000 3.513 81 N HA 0.247 4.987 4.740 -0.000 0.000 0.351 81 N C -0.206 175.247 175.510 -0.095 0.000 1.624 81 N CA -0.648 52.400 53.050 -0.004 0.000 0.712 81 N CB 0.025 38.357 38.487 -0.258 0.000 2.106 81 N HN 0.417 nan 8.380 nan 0.000 0.649 82 N N -1.334 117.199 118.700 -0.278 0.000 2.467 82 N HA 0.073 4.813 4.740 -0.000 0.000 0.184 82 N C 0.103 175.239 175.510 -0.622 0.000 1.106 82 N CA 0.655 53.414 53.050 -0.485 0.000 0.892 82 N CB -0.104 37.971 38.487 -0.687 0.000 0.969 82 N HN 0.475 nan 8.380 nan 0.000 0.454 83 Y N 0.170 120.445 120.300 -0.042 0.000 2.581 83 Y HA 0.293 4.842 4.550 -0.001 0.000 0.271 83 Y C 0.727 176.628 175.900 0.003 0.000 1.100 83 Y CA -0.148 57.937 58.100 -0.025 0.000 1.281 83 Y CB 0.612 39.045 38.460 -0.045 0.000 1.237 83 Y HN -0.101 nan 8.280 nan 0.000 0.514 84 R N 0.354 120.955 120.500 0.168 0.000 2.774 84 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 84 R C -1.811 174.574 176.300 0.142 0.000 1.000 84 R CA -0.843 55.343 56.100 0.143 0.000 0.906 84 R CB 1.505 31.911 30.300 0.177 0.000 1.227 84 R HN -0.059 nan 8.270 nan 0.000 0.468 85 N N 0.021 118.744 118.700 0.038 0.000 2.500 85 N HA 0.366 5.106 4.740 -0.000 0.000 0.291 85 N C -0.831 174.556 175.510 -0.205 0.000 1.092 85 N CA -0.246 52.769 53.050 -0.059 0.000 0.890 85 N CB 2.143 40.527 38.487 -0.171 0.000 1.466 85 N HN 0.723 nan 8.380 nan 0.000 0.507 86 A N 2.241 125.022 122.820 -0.065 0.000 2.308 86 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 86 A C 0.001 177.586 177.584 0.001 0.000 1.216 86 A CA 0.114 52.115 52.037 -0.060 0.000 0.864 86 A CB -0.500 18.500 19.000 -0.001 0.000 0.902 86 A HN 0.804 nan 8.150 nan 0.000 0.499 87 H N 0.239 119.370 119.070 0.102 0.000 2.770 87 H HA -0.150 4.406 4.556 -0.001 0.000 0.309 87 H C 0.169 175.547 175.328 0.083 0.000 1.206 87 H CA 0.832 56.926 56.048 0.077 0.000 1.147 87 H CB -2.143 27.649 29.762 0.049 0.000 1.422 87 H HN 0.855 nan 8.280 nan 0.000 0.420 88 S N -1.684 114.143 115.700 0.212 0.000 2.596 88 S HA 0.928 5.398 4.470 -0.000 0.000 0.270 88 S C -0.674 174.075 174.600 0.248 0.000 1.155 88 S CA -0.367 57.958 58.200 0.208 0.000 0.827 88 S CB 3.328 66.642 63.200 0.190 0.000 1.130 88 S HN 0.926 nan 8.310 nan 0.000 0.467 89 A N 0.792 123.726 122.820 0.190 0.000 2.549 89 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 89 A C -0.627 177.008 177.584 0.084 0.000 1.061 89 A CA -0.738 51.336 52.037 0.063 0.000 0.690 89 A CB 1.706 20.709 19.000 0.004 0.000 1.287 89 A HN 0.862 nan 8.150 nan 0.000 0.402 90 T N 1.894 116.453 114.554 0.009 0.000 2.829 90 T HA 0.718 5.067 4.350 -0.000 0.000 0.280 90 T C -0.107 174.499 174.700 -0.157 0.000 0.999 90 T CA -0.107 61.929 62.100 -0.105 0.000 0.983 90 T CB 1.452 70.164 68.868 -0.260 0.000 0.968 90 T HN 1.041 nan 8.240 nan 0.000 0.446 91 T N 0.115 114.556 114.554 -0.188 0.000 2.829 91 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 91 T C -0.962 173.606 174.700 -0.221 0.000 0.999 91 T CA -0.887 61.168 62.100 -0.075 0.000 0.983 91 T CB 1.198 70.058 68.868 -0.014 0.000 0.968 91 T HN 0.542 nan 8.240 nan 0.000 0.446 92 W N 1.792 122.918 121.300 -0.291 0.000 2.478 92 W HA 0.576 5.233 4.660 -0.005 0.000 0.318 92 W C 0.156 176.411 176.519 -0.440 0.000 1.062 92 W CA -0.838 56.254 57.345 -0.422 0.000 1.210 92 W CB 2.123 30.988 29.460 -0.992 0.000 1.325 92 W HN 0.751 nan 8.180 nan 0.000 0.496 93 S N 2.137 117.799 115.700 -0.064 0.000 2.502 93 S HA 0.895 5.364 4.470 -0.000 0.000 0.304 93 S C -0.190 174.383 174.600 -0.046 0.000 1.097 93 S CA 0.035 58.194 58.200 -0.069 0.000 1.045 93 S CB 1.528 64.706 63.200 -0.036 0.000 1.019 93 S HN 0.778 nan 8.310 nan 0.000 0.481 94 G N 2.679 111.450 108.800 -0.048 0.000 2.364 94 G HA2 0.501 4.461 3.960 -0.000 0.000 0.286 94 G HA3 0.501 4.461 3.960 -0.000 0.000 0.286 94 G C -2.130 172.776 174.900 0.009 0.000 1.241 94 G CA -0.571 44.521 45.100 -0.013 0.000 0.887 94 G HN 0.956 nan 8.290 nan 0.000 0.484 95 Q N -1.266 118.550 119.800 0.027 0.000 2.379 95 Q HA 0.618 4.957 4.340 -0.000 0.000 0.278 95 Q C -1.880 174.162 176.000 0.070 0.000 1.068 95 Q CA -1.068 54.771 55.803 0.061 0.000 0.816 95 Q CB 2.666 31.438 28.738 0.057 0.000 1.387 95 Q HN 0.773 nan 8.270 nan 0.000 0.413 96 Y N 1.645 121.932 120.300 -0.021 0.000 2.316 96 Y HA 0.511 5.060 4.550 -0.003 0.000 0.331 96 Y C -1.318 174.601 175.900 0.031 0.000 1.083 96 Y CA -0.459 57.621 58.100 -0.034 0.000 1.206 96 Y CB 1.296 39.730 38.460 -0.044 0.000 1.195 96 Y HN 0.488 nan 8.280 nan 0.000 0.497 97 V N 7.277 126.856 119.914 -0.558 0.000 2.350 97 V HA 0.467 4.587 4.120 -0.000 0.000 0.285 97 V C 0.590 176.318 176.094 -0.610 0.000 1.014 97 V CA -0.548 61.514 62.300 -0.398 0.000 0.831 97 V CB 0.878 32.600 31.823 -0.169 0.000 1.000 97 V HN 1.067 nan 8.190 nan 0.000 0.433 98 G N 2.565 111.112 108.800 -0.422 0.000 2.572 98 G HA2 0.669 4.629 3.960 -0.000 0.000 0.261 98 G HA3 0.669 4.629 3.960 -0.000 0.000 0.261 98 G C 0.355 175.221 174.900 -0.057 0.000 1.197 98 G CA 0.545 45.547 45.100 -0.165 0.000 0.870 98 G HN 1.382 nan 8.290 nan 0.000 0.548 99 G N -0.933 107.869 108.800 0.002 0.000 2.288 99 G HA2 0.492 4.452 3.960 -0.000 0.000 0.227 99 G HA3 0.492 4.452 3.960 -0.000 0.000 0.227 99 G C 0.942 175.853 174.900 0.020 0.000 1.339 99 G CA 0.603 45.710 45.100 0.011 0.000 1.057 99 G HN 1.484 nan 8.290 nan 0.000 0.470 100 A N 0.059 122.889 122.820 0.017 0.000 1.829 100 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 100 A C 1.371 178.971 177.584 0.026 0.000 1.207 100 A CA 2.392 54.441 52.037 0.020 0.000 0.622 100 A CB -0.761 18.249 19.000 0.018 0.000 0.846 100 A HN 1.171 nan 8.150 nan 0.000 0.447 101 E N 0.687 120.904 120.200 0.029 0.000 1.936 101 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 101 E C -0.270 176.361 176.600 0.052 0.000 1.076 101 E CA -0.383 56.046 56.400 0.048 0.000 0.870 101 E CB 0.233 29.966 29.700 0.056 0.000 1.093 101 E HN 0.496 nan 8.360 nan 0.000 0.411 102 A N 4.985 127.844 122.820 0.064 0.000 2.545 102 A HA 0.169 4.489 4.320 -0.000 0.000 0.253 102 A C -0.304 177.422 177.584 0.237 0.000 1.074 102 A CA 0.025 52.106 52.037 0.075 0.000 0.760 102 A CB 0.057 19.172 19.000 0.192 0.000 1.005 102 A HN 0.733 nan 8.150 nan 0.000 0.506 103 R N 1.399 121.963 120.500 0.106 0.000 2.867 103 R HA 0.826 5.166 4.340 -0.000 0.000 0.268 103 R C -1.289 175.007 176.300 -0.006 0.000 1.014 103 R CA -0.715 55.507 56.100 0.203 0.000 0.946 103 R CB 1.068 31.447 30.300 0.131 0.000 1.208 103 R HN 0.433 nan 8.270 nan 0.000 0.477 104 I N 1.420 121.997 120.570 0.010 0.000 2.439 104 I HA 0.349 4.518 4.170 -0.000 0.000 0.285 104 I C -0.867 175.341 176.117 0.152 0.000 1.021 104 I CA -0.857 60.416 61.300 -0.045 0.000 1.091 104 I CB 1.813 39.628 38.000 -0.308 0.000 1.242 104 I HN 0.439 nan 8.210 nan 0.000 0.439 105 N N 5.160 123.920 118.700 0.100 0.000 2.422 105 N HA 0.443 5.183 4.740 -0.000 0.000 0.266 105 N C -0.371 175.224 175.510 0.140 0.000 1.007 105 N CA -0.179 52.950 53.050 0.132 0.000 0.941 105 N CB 2.007 40.538 38.487 0.073 0.000 1.115 105 N HN 0.673 nan 8.380 nan 0.000 0.492 106 T N -0.997 113.693 114.554 0.227 0.000 2.901 106 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 106 T C -0.676 174.157 174.700 0.222 0.000 1.084 106 T CA -0.924 61.304 62.100 0.213 0.000 1.008 106 T CB 2.103 71.174 68.868 0.338 0.000 1.170 106 T HN 0.255 nan 8.240 nan 0.000 0.509 107 Q N 1.056 120.930 119.800 0.125 0.000 2.342 107 Q HA 0.494 4.834 4.340 -0.000 0.000 0.267 107 Q C -1.012 174.985 176.000 -0.004 0.000 1.038 107 Q CA -0.903 54.906 55.803 0.011 0.000 0.832 107 Q CB 2.508 31.206 28.738 -0.067 0.000 1.323 107 Q HN 0.872 nan 8.270 nan 0.000 0.448 108 W N 1.818 123.032 121.300 -0.143 0.000 2.962 108 W HA 0.750 5.407 4.660 -0.003 0.000 0.341 108 W C -2.000 174.360 176.519 -0.265 0.000 1.155 108 W CA -1.100 56.027 57.345 -0.363 0.000 1.165 108 W CB 0.780 29.765 29.460 -0.792 0.000 1.435 108 W HN 0.425 nan 8.180 nan 0.000 0.546 109 L N 3.395 124.679 121.223 0.101 0.000 2.385 109 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 109 L C -0.978 175.990 176.870 0.164 0.000 0.990 109 L CA -1.051 53.847 54.840 0.097 0.000 0.821 109 L CB 1.910 43.966 42.059 -0.005 0.000 1.279 109 L HN 0.277 nan 8.230 nan 0.000 0.412 110 L N 2.812 124.180 121.223 0.242 0.000 2.319 110 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 110 L C -0.514 176.417 176.870 0.101 0.000 1.005 110 L CA 0.233 55.166 54.840 0.155 0.000 0.828 110 L CB 1.650 43.812 42.059 0.173 0.000 1.227 110 L HN 0.477 nan 8.230 nan 0.000 0.415 111 T N 3.252 117.851 114.554 0.075 0.000 2.823 111 T HA 0.610 4.959 4.350 -0.000 0.000 0.279 111 T C -0.259 174.476 174.700 0.059 0.000 0.998 111 T CA -0.378 61.751 62.100 0.048 0.000 0.994 111 T CB 1.259 70.148 68.868 0.034 0.000 0.960 111 T HN 0.654 nan 8.240 nan 0.000 0.448 112 S N 1.296 117.017 115.700 0.034 0.000 2.509 112 S HA 0.631 5.101 4.470 -0.000 0.000 0.297 112 S C 0.664 175.281 174.600 0.028 0.000 1.118 112 S CA -0.870 57.356 58.200 0.044 0.000 1.074 112 S CB 1.430 64.643 63.200 0.020 0.000 1.038 112 S HN 0.915 nan 8.310 nan 0.000 0.498 113 G N 2.176 111.006 108.800 0.049 0.000 2.343 113 G HA2 0.430 4.390 3.960 -0.000 0.000 0.254 113 G HA3 0.430 4.390 3.960 -0.000 0.000 0.254 113 G C 0.208 175.099 174.900 -0.015 0.000 1.277 113 G CA -0.103 45.004 45.100 0.013 0.000 0.909 113 G HN 0.701 nan 8.290 nan 0.000 0.502 114 T N -0.937 113.602 114.554 -0.024 0.000 2.831 114 T HA 0.759 5.108 4.350 -0.000 0.000 0.287 114 T C 0.537 175.222 174.700 -0.025 0.000 1.070 114 T CA -0.177 61.902 62.100 -0.035 0.000 1.010 114 T CB 1.406 70.241 68.868 -0.056 0.000 1.264 114 T HN 0.737 nan 8.240 nan 0.000 0.532 115 T N -1.117 113.426 114.554 -0.019 0.000 2.849 115 T HA 0.357 4.707 4.350 -0.000 0.000 0.284 115 T C 1.159 175.867 174.700 0.014 0.000 1.004 115 T CA -0.321 61.778 62.100 -0.002 0.000 1.021 115 T CB 0.775 69.647 68.868 0.007 0.000 1.013 115 T HN 0.720 nan 8.240 nan 0.000 0.527 116 E N 1.163 121.377 120.200 0.024 0.000 2.086 116 E HA -0.223 4.126 4.350 -0.000 0.000 0.205 116 E C 2.317 178.960 176.600 0.071 0.000 1.027 116 E CA 2.255 58.679 56.400 0.040 0.000 0.830 116 E CB -0.976 28.744 29.700 0.035 0.000 0.751 116 E HN 0.832 nan 8.360 nan 0.000 0.456 117 A N -0.071 122.793 122.820 0.074 0.000 1.972 117 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 117 A C 1.573 179.266 177.584 0.182 0.000 1.169 117 A CA 1.711 53.819 52.037 0.118 0.000 0.635 117 A CB -0.282 18.772 19.000 0.089 0.000 0.810 117 A HN 0.213 nan 8.150 nan 0.000 0.446 118 N N -0.747 118.002 118.700 0.082 0.000 2.235 118 N HA 0.324 5.063 4.740 -0.000 0.000 0.209 118 N C 1.281 176.708 175.510 -0.137 0.000 1.122 118 N CA 0.672 53.703 53.050 -0.031 0.000 0.845 118 N CB 0.122 38.563 38.487 -0.077 0.000 1.004 118 N HN 0.383 nan 8.380 nan 0.000 0.499 119 A N 1.037 123.863 122.820 0.010 0.000 1.940 119 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 119 A C 1.843 179.421 177.584 -0.009 0.000 1.176 119 A CA 1.157 53.195 52.037 0.001 0.000 0.631 119 A CB -0.943 18.091 19.000 0.057 0.000 0.814 119 A HN 0.669 nan 8.150 nan 0.000 0.446 120 W N 1.244 122.546 121.300 0.004 0.000 2.421 120 W HA -0.108 4.551 4.660 -0.002 0.000 0.270 120 W C 0.709 177.230 176.519 0.003 0.000 1.233 120 W CA 1.196 58.542 57.345 0.002 0.000 1.226 120 W CB -0.462 28.998 29.460 -0.000 0.000 1.121 120 W HN 0.510 nan 8.180 nan 0.000 0.579 121 K N 1.304 121.148 120.400 -0.925 0.000 2.832 121 K HA 0.282 4.602 4.320 -0.000 0.000 0.211 121 K C 1.099 177.451 176.600 -0.414 0.000 1.112 121 K CA 0.505 56.269 56.287 -0.872 0.000 1.108 121 K CB 0.032 31.665 32.500 -1.445 0.000 0.899 121 K HN -0.032 nan 8.250 nan 0.000 0.464 122 S N -0.597 114.962 115.700 -0.235 0.000 2.501 122 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 122 S C 0.396 174.953 174.600 -0.071 0.000 0.997 122 S CA -0.040 58.082 58.200 -0.130 0.000 0.919 122 S CB -0.004 63.151 63.200 -0.075 0.000 0.778 122 S HN 0.213 nan 8.310 nan 0.000 0.523 123 T N 2.506 117.022 114.554 -0.063 0.000 2.840 123 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 123 T C -0.652 174.039 174.700 -0.015 0.000 0.991 123 T CA -0.595 61.495 62.100 -0.017 0.000 0.964 123 T CB 1.506 70.368 68.868 -0.010 0.000 0.954 123 T HN 0.183 nan 8.240 nan 0.000 0.438 124 L N 2.701 123.942 121.223 0.031 0.000 2.399 124 L HA 0.806 5.145 4.340 -0.000 0.000 0.265 124 L C -0.056 176.773 176.870 -0.067 0.000 1.089 124 L CA -0.934 53.923 54.840 0.029 0.000 0.802 124 L CB 1.377 43.533 42.059 0.162 0.000 1.180 124 L HN 0.334 nan 8.230 nan 0.000 0.454 125 V N 0.919 120.657 119.914 -0.294 0.000 2.789 125 V HA 0.986 5.106 4.120 -0.000 0.000 0.311 125 V C -0.243 175.216 176.094 -1.057 0.000 1.073 125 V CA 0.202 62.144 62.300 -0.597 0.000 0.921 125 V CB 1.756 33.379 31.823 -0.335 0.000 1.009 125 V HN 0.864 nan 8.190 nan 0.000 0.426 126 G N 3.975 111.719 108.800 -1.760 0.000 2.561 126 G HA2 0.674 4.634 3.960 -0.000 0.000 0.310 126 G HA3 0.674 4.634 3.960 -0.000 0.000 0.310 126 G C -1.575 172.661 174.900 -1.107 0.000 1.292 126 G CA -0.116 44.136 45.100 -1.412 0.000 0.811 126 G HN 1.536 nan 8.290 nan 0.000 0.482 127 H N -1.714 117.100 119.070 -0.425 0.000 2.928 127 H HA 0.846 5.401 4.556 -0.001 0.000 0.371 127 H C -1.904 173.596 175.328 0.286 0.000 1.186 127 H CA -0.943 55.070 56.048 -0.059 0.000 1.134 127 H CB 2.942 32.666 29.762 -0.063 0.000 1.824 127 H HN 0.374 nan 8.280 nan 0.000 0.554 128 D N 0.591 121.211 120.400 0.367 0.000 2.934 128 D HA 0.320 4.960 4.640 -0.000 0.000 0.230 128 D C -0.963 175.393 176.300 0.093 0.000 1.204 128 D CA -0.453 53.656 54.000 0.180 0.000 0.873 128 D CB 2.729 43.668 40.800 0.231 0.000 1.645 128 D HN 0.671 nan 8.370 nan 0.000 0.502 129 T N 2.227 116.741 114.554 -0.067 0.000 2.779 129 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 129 T C -0.296 174.312 174.700 -0.153 0.000 0.987 129 T CA -0.399 61.709 62.100 0.012 0.000 0.966 129 T CB 0.330 69.244 68.868 0.077 0.000 0.933 129 T HN 0.081 nan 8.240 nan 0.000 0.442 130 F N 1.966 121.976 119.950 0.100 0.000 2.458 130 F HA 0.686 5.213 4.527 -0.000 0.000 0.330 130 F C 1.071 177.108 175.800 0.395 0.000 1.082 130 F CA -0.815 57.297 58.000 0.186 0.000 0.995 130 F CB 2.009 41.026 39.000 0.028 0.000 1.170 130 F HN 0.546 nan 8.300 nan 0.000 0.478 131 T N -2.049 112.930 114.554 0.709 0.000 2.864 131 T HA 0.383 4.733 4.350 -0.000 0.000 0.299 131 T C -0.025 174.926 174.700 0.418 0.000 1.166 131 T CA -1.096 61.362 62.100 0.597 0.000 1.007 131 T CB 2.082 71.140 68.868 0.315 0.000 1.219 131 T HN 0.587 nan 8.240 nan 0.000 0.506 132 K N 0.114 120.528 120.400 0.024 0.000 2.444 132 K HA 0.369 4.689 4.320 -0.000 0.000 0.193 132 K C 0.338 177.016 176.600 0.129 0.000 1.024 132 K CA 0.037 56.226 56.287 -0.163 0.000 1.077 132 K CB 0.192 32.422 32.500 -0.450 0.000 0.833 132 K HN 0.365 nan 8.250 nan 0.000 0.517 133 V N 0.000 120.011 119.914 0.162 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 133 V CA 0.000 62.351 62.300 0.084 0.000 1.235 133 V CB 0.000 31.848 31.823 0.041 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556