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 2qan_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.537 174.600 -0.105 0.000 1.055 2 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 3 L N 2.736 123.907 121.223 -0.086 0.000 2.323 3 L HA 0.796 5.136 4.340 0.000 0.000 0.265 3 L C -0.351 176.474 176.870 -0.076 0.000 1.012 3 L CA -0.301 54.479 54.840 -0.100 0.000 0.820 3 L CB 1.847 43.865 42.059 -0.068 0.000 1.334 3 L HN 0.654 nan 8.230 nan 0.000 0.427 4 S N 0.095 115.750 115.700 -0.075 0.000 2.531 4 S HA 0.156 4.626 4.470 0.000 0.000 0.279 4 S C 1.236 175.820 174.600 -0.026 0.000 1.305 4 S CA 0.120 58.292 58.200 -0.047 0.000 1.058 4 S CB 0.474 63.651 63.200 -0.039 0.000 0.899 4 S HN 0.878 nan 8.310 nan 0.000 0.493 5 T N 1.028 115.570 114.554 -0.020 0.000 2.685 5 T HA -0.270 4.080 4.350 0.000 0.000 0.268 5 T C 1.420 176.119 174.700 -0.003 0.000 1.034 5 T CA 1.707 63.800 62.100 -0.010 0.000 1.149 5 T CB -0.777 68.086 68.868 -0.009 0.000 0.860 5 T HN 0.752 nan 8.240 nan 0.000 0.449 6 E N 2.222 122.421 120.200 -0.002 0.000 2.005 6 E HA -0.064 4.286 4.350 0.000 0.000 0.198 6 E C 2.522 179.129 176.600 0.011 0.000 1.010 6 E CA 1.628 58.031 56.400 0.004 0.000 0.825 6 E CB -1.034 28.669 29.700 0.004 0.000 0.769 6 E HN 0.548 nan 8.360 nan 0.000 0.456 7 A N -0.309 122.517 122.820 0.010 0.000 1.948 7 A HA -0.256 4.064 4.320 0.000 0.000 0.220 7 A C 2.440 180.040 177.584 0.026 0.000 1.177 7 A CA 2.431 54.480 52.037 0.021 0.000 0.636 7 A CB -1.292 17.717 19.000 0.015 0.000 0.815 7 A HN 0.440 nan 8.150 nan 0.000 0.449 8 T N 0.267 114.829 114.554 0.013 0.000 2.595 8 T HA -0.082 4.268 4.350 0.000 0.000 0.264 8 T C 2.295 177.013 174.700 0.029 0.000 1.058 8 T CA 2.092 64.201 62.100 0.016 0.000 1.166 8 T CB -0.679 68.191 68.868 0.002 0.000 0.863 8 T HN 0.662 nan 8.240 nan 0.000 0.415 9 A N 1.675 124.509 122.820 0.022 0.000 1.908 9 A HA -0.196 4.124 4.320 0.000 0.000 0.218 9 A C 2.145 179.750 177.584 0.036 0.000 1.181 9 A CA 2.446 54.498 52.037 0.026 0.000 0.627 9 A CB -0.681 18.329 19.000 0.016 0.000 0.818 9 A HN 0.450 nan 8.150 nan 0.000 0.445 10 K N 0.190 120.611 120.400 0.035 0.000 2.015 10 K HA -0.136 4.184 4.320 0.000 0.000 0.216 10 K C 1.676 178.315 176.600 0.065 0.000 1.052 10 K CA 2.179 58.489 56.287 0.039 0.000 0.937 10 K CB -0.654 31.869 32.500 0.037 0.000 0.719 10 K HN 0.455 nan 8.250 nan 0.000 0.446 11 I N 0.175 120.804 120.570 0.097 0.000 2.916 11 I HA -0.145 4.025 4.170 0.000 0.000 0.267 11 I C 1.262 177.505 176.117 0.210 0.000 1.263 11 I CA 0.468 61.879 61.300 0.186 0.000 1.471 11 I CB 0.202 38.307 38.000 0.175 0.000 1.089 11 I HN 0.031 nan 8.210 nan 0.000 0.468 12 V N -0.060 119.926 119.914 0.119 0.000 2.427 12 V HA -0.234 3.886 4.120 0.000 0.000 0.248 12 V C 2.427 178.581 176.094 0.100 0.000 1.051 12 V CA 2.113 64.476 62.300 0.104 0.000 1.048 12 V CB -0.325 31.534 31.823 0.059 0.000 0.666 12 V HN 0.413 nan 8.190 nan 0.000 0.456 13 S N -0.905 114.834 115.700 0.064 0.000 2.388 13 S HA -0.101 4.369 4.470 0.000 0.000 0.223 13 S C 1.820 176.407 174.600 -0.022 0.000 1.034 13 S CA 0.669 58.883 58.200 0.024 0.000 0.963 13 S CB -0.184 63.018 63.200 0.003 0.000 0.827 13 S HN 0.623 nan 8.310 nan 0.000 0.481 14 E N -0.509 119.657 120.200 -0.058 0.000 2.393 14 E HA -0.126 4.224 4.350 0.000 0.000 0.201 14 E C 0.370 176.571 176.600 -0.664 0.000 1.025 14 E CA 0.986 57.197 56.400 -0.315 0.000 0.856 14 E CB 0.005 29.517 29.700 -0.315 0.000 0.771 14 E HN 0.542 nan 8.360 nan 0.000 0.526 15 F N -1.811 118.146 119.950 0.013 0.000 2.839 15 F HA 0.205 4.732 4.527 0.000 0.000 0.355 15 F C 1.292 177.103 175.800 0.018 0.000 0.904 15 F CA -0.268 57.742 58.000 0.016 0.000 1.098 15 F CB 0.092 39.104 39.000 0.019 0.000 0.982 15 F HN -0.163 nan 8.300 nan 0.000 0.600 16 G N 1.679 110.584 108.800 0.175 0.000 2.391 16 G HA2 0.056 4.016 3.960 0.000 0.000 0.234 16 G HA3 0.056 4.016 3.960 0.000 0.000 0.234 16 G C 0.819 175.762 174.900 0.072 0.000 1.284 16 G CA -0.383 44.782 45.100 0.108 0.000 0.873 16 G HN 0.051 nan 8.290 nan 0.000 0.549 17 R N 1.333 121.872 120.500 0.065 0.000 2.316 17 R HA -0.066 4.274 4.340 0.000 0.000 0.232 17 R C 0.731 177.050 176.300 0.031 0.000 1.137 17 R CA 1.709 57.838 56.100 0.048 0.000 1.012 17 R CB -0.540 29.787 30.300 0.046 0.000 0.859 17 R HN 0.908 nan 8.270 nan 0.000 0.474 18 D N -2.555 117.862 120.400 0.029 0.000 3.596 18 D HA 0.274 4.914 4.640 0.000 0.000 0.109 18 D C -1.149 175.161 176.300 0.017 0.000 1.630 18 D CA -0.249 53.761 54.000 0.017 0.000 1.039 18 D CB -0.010 40.799 40.800 0.016 0.000 2.780 18 D HN 0.020 nan 8.370 nan 0.000 0.307 19 A N -0.567 122.263 122.820 0.017 0.000 2.398 19 A HA 0.688 5.008 4.320 0.000 0.000 0.301 19 A C -0.400 177.195 177.584 0.017 0.000 1.041 19 A CA 0.107 52.154 52.037 0.016 0.000 0.711 19 A CB 1.148 20.154 19.000 0.010 0.000 1.240 19 A HN 0.829 nan 8.150 nan 0.000 0.420 20 N N 1.452 120.164 118.700 0.019 0.000 2.735 20 N HA -0.160 4.580 4.740 0.000 0.000 0.248 20 N C -0.113 175.408 175.510 0.019 0.000 1.083 20 N CA 1.491 54.551 53.050 0.018 0.000 0.703 20 N CB -0.598 37.896 38.487 0.013 0.000 1.005 20 N HN 0.785 nan 8.380 nan 0.000 0.550 21 D N -1.462 118.953 120.400 0.025 0.000 2.892 21 D HA 0.062 4.702 4.640 0.000 0.000 0.291 21 D C -0.317 176.002 176.300 0.031 0.000 1.341 21 D CA -0.008 54.008 54.000 0.027 0.000 0.844 21 D CB -0.628 40.190 40.800 0.030 0.000 1.093 21 D HN 0.382 nan 8.370 nan 0.000 0.480 22 T N -1.930 112.640 114.554 0.027 0.000 2.736 22 T HA 0.389 4.739 4.350 0.000 0.000 0.275 22 T C 1.151 175.863 174.700 0.019 0.000 0.962 22 T CA 0.523 62.639 62.100 0.026 0.000 1.214 22 T CB 0.663 69.543 68.868 0.020 0.000 0.904 22 T HN 0.394 nan 8.240 nan 0.000 0.529 23 G N 2.010 110.824 108.800 0.023 0.000 3.942 23 G HA2 0.025 3.985 3.960 0.000 0.000 0.219 23 G HA3 0.025 3.985 3.960 0.000 0.000 0.219 23 G C 0.192 175.105 174.900 0.022 0.000 0.869 23 G CA -0.048 45.060 45.100 0.014 0.000 0.851 23 G HN 0.980 nan 8.290 nan 0.000 0.560 24 S N 1.236 116.960 115.700 0.040 0.000 2.552 24 S HA 0.336 4.806 4.470 0.000 0.000 0.289 24 S C 2.039 176.675 174.600 0.059 0.000 1.304 24 S CA 1.137 59.371 58.200 0.058 0.000 1.063 24 S CB 0.668 63.912 63.200 0.073 0.000 0.848 24 S HN 0.384 nan 8.310 nan 0.000 0.499 25 T N 4.819 119.424 114.554 0.085 0.000 2.680 25 T HA -0.202 4.148 4.350 0.000 0.000 0.268 25 T C 1.495 176.240 174.700 0.074 0.000 1.033 25 T CA 2.249 64.410 62.100 0.102 0.000 1.152 25 T CB -0.426 68.563 68.868 0.202 0.000 0.859 25 T HN 0.799 nan 8.240 nan 0.000 0.452 26 E N 0.416 120.664 120.200 0.079 0.000 2.028 26 E HA -0.063 4.287 4.350 0.000 0.000 0.191 26 E C 2.487 179.079 176.600 -0.013 0.000 0.988 26 E CA 0.954 57.386 56.400 0.052 0.000 0.799 26 E CB -0.377 29.399 29.700 0.126 0.000 0.755 26 E HN 0.263 nan 8.360 nan 0.000 0.447 27 V N 2.041 121.983 119.914 0.047 0.000 2.252 27 V HA -0.350 3.770 4.120 0.000 0.000 0.249 27 V C 2.425 178.500 176.094 -0.032 0.000 1.056 27 V CA 2.041 64.362 62.300 0.035 0.000 1.022 27 V CB -0.743 31.119 31.823 0.065 0.000 0.641 27 V HN 0.290 nan 8.190 nan 0.000 0.445 28 Q N -0.461 119.330 119.800 -0.016 0.000 1.985 28 Q HA -0.220 4.120 4.340 0.000 0.000 0.207 28 Q C 2.389 178.356 176.000 -0.056 0.000 0.996 28 Q CA 2.323 58.110 55.803 -0.026 0.000 0.851 28 Q CB -0.653 28.077 28.738 -0.013 0.000 0.921 28 Q HN 0.561 nan 8.270 nan 0.000 0.418 29 V N 1.392 121.269 119.914 -0.061 0.000 2.277 29 V HA -0.378 3.742 4.120 0.000 0.000 0.253 29 V C 2.381 178.382 176.094 -0.155 0.000 1.067 29 V CA 2.137 64.387 62.300 -0.083 0.000 1.047 29 V CB -1.258 30.521 31.823 -0.073 0.000 0.649 29 V HN 0.474 nan 8.190 nan 0.000 0.447 30 A N -0.460 122.190 122.820 -0.282 0.000 1.841 30 A HA -0.209 4.111 4.320 0.000 0.000 0.216 30 A C 2.224 179.706 177.584 -0.171 0.000 1.199 30 A CA 2.171 53.973 52.037 -0.392 0.000 0.621 30 A CB -0.755 17.808 19.000 -0.729 0.000 0.835 30 A HN 0.484 nan 8.150 nan 0.000 0.445 31 L N -0.542 120.619 121.223 -0.103 0.000 2.189 31 L HA -0.206 4.134 4.340 0.000 0.000 0.214 31 L C 2.486 179.335 176.870 -0.034 0.000 1.097 31 L CA 0.658 55.472 54.840 -0.042 0.000 0.764 31 L CB -0.361 41.685 42.059 -0.022 0.000 0.900 31 L HN 0.369 nan 8.230 nan 0.000 0.436 32 L N -0.842 120.356 121.223 -0.042 0.000 2.023 32 L HA -0.139 4.201 4.340 0.000 0.000 0.205 32 L C 2.578 179.442 176.870 -0.011 0.000 1.073 32 L CA 1.954 56.782 54.840 -0.021 0.000 0.745 32 L CB -1.592 40.455 42.059 -0.021 0.000 0.900 32 L HN 0.247 nan 8.230 nan 0.000 0.435 33 T N 0.563 115.099 114.554 -0.031 0.000 2.778 33 T HA -0.191 4.159 4.350 0.000 0.000 0.269 33 T C 1.934 176.644 174.700 0.015 0.000 1.050 33 T CA 1.178 63.270 62.100 -0.014 0.000 1.137 33 T CB -0.234 68.607 68.868 -0.044 0.000 0.860 33 T HN 0.424 nan 8.240 nan 0.000 0.468 34 A N 1.852 124.678 122.820 0.009 0.000 1.836 34 A HA -0.254 4.066 4.320 0.000 0.000 0.215 34 A C 2.267 179.897 177.584 0.077 0.000 1.214 34 A CA 1.992 54.053 52.037 0.039 0.000 0.636 34 A CB -1.010 18.000 19.000 0.018 0.000 0.847 34 A HN 0.523 nan 8.150 nan 0.000 0.451 35 Q N -0.751 119.078 119.800 0.050 0.000 2.181 35 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 35 Q C 1.995 178.075 176.000 0.134 0.000 0.980 35 Q CA 1.366 57.214 55.803 0.074 0.000 0.862 35 Q CB -0.310 28.446 28.738 0.030 0.000 0.905 35 Q HN 0.633 nan 8.270 nan 0.000 0.429 36 I N 1.112 121.739 120.570 0.095 0.000 2.208 36 I HA -0.285 3.885 4.170 0.000 0.000 0.245 36 I C 1.491 177.675 176.117 0.113 0.000 1.097 36 I CA 1.673 63.029 61.300 0.093 0.000 1.363 36 I CB -1.005 37.025 38.000 0.049 0.000 1.051 36 I HN 0.362 nan 8.210 nan 0.000 0.413 37 N N -1.087 117.677 118.700 0.108 0.000 2.290 37 N HA -0.159 4.581 4.740 0.000 0.000 0.179 37 N C 2.003 177.591 175.510 0.130 0.000 1.016 37 N CA 0.249 53.359 53.050 0.100 0.000 0.871 37 N CB -0.100 38.432 38.487 0.075 0.000 0.987 37 N HN 0.372 nan 8.380 nan 0.000 0.431 38 H N 1.408 120.517 119.070 0.066 0.000 2.389 38 H HA -0.014 4.542 4.556 0.000 0.000 0.299 38 H C 1.978 177.364 175.328 0.096 0.000 1.081 38 H CA 1.040 57.126 56.048 0.064 0.000 1.345 38 H CB 0.061 29.848 29.762 0.041 0.000 1.393 38 H HN 0.089 nan 8.280 nan 0.000 0.520 39 L N 1.463 122.886 121.223 0.333 0.000 2.046 39 L HA -0.195 4.145 4.340 0.000 0.000 0.208 39 L C 2.816 179.904 176.870 0.364 0.000 1.077 39 L CA 1.438 56.497 54.840 0.365 0.000 0.747 39 L CB -0.762 41.587 42.059 0.484 0.000 0.896 39 L HN 0.315 nan 8.230 nan 0.000 0.432 40 Q N -1.022 118.950 119.800 0.288 0.000 2.133 40 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 40 Q C 2.173 178.256 176.000 0.137 0.000 0.991 40 Q CA 1.630 57.564 55.803 0.219 0.000 0.867 40 Q CB -0.718 28.088 28.738 0.112 0.000 0.911 40 Q HN 0.671 nan 8.270 nan 0.000 0.417 41 G N 0.245 109.075 108.800 0.050 0.000 2.440 41 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 41 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 41 G C 1.118 176.034 174.900 0.026 0.000 1.154 41 G CA 1.487 46.581 45.100 -0.009 0.000 0.767 41 G HN 0.498 nan 8.290 nan 0.000 0.552 42 H N -0.477 118.549 119.070 -0.073 0.000 2.395 42 H HA 0.129 4.685 4.556 0.000 0.000 0.299 42 H C 2.023 177.257 175.328 -0.156 0.000 1.070 42 H CA 1.070 57.026 56.048 -0.153 0.000 1.356 42 H CB -0.372 29.203 29.762 -0.312 0.000 1.401 42 H HN 0.355 nan 8.280 nan 0.000 0.524 43 F N 0.278 120.052 119.950 -0.295 0.000 2.367 43 F HA 0.088 4.615 4.527 0.000 0.000 0.298 43 F C 2.715 178.432 175.800 -0.138 0.000 1.094 43 F CA 0.582 58.398 58.000 -0.308 0.000 1.409 43 F CB -0.274 38.640 39.000 -0.143 0.000 1.064 43 F HN 0.364 nan 8.300 nan 0.000 0.528 44 A N -0.452 122.424 122.820 0.094 0.000 1.986 44 A HA -0.197 4.123 4.320 0.000 0.000 0.220 44 A C 1.233 178.840 177.584 0.039 0.000 1.171 44 A CA 1.224 53.297 52.037 0.059 0.000 0.640 44 A CB -0.578 18.446 19.000 0.040 0.000 0.811 44 A HN 0.410 nan 8.150 nan 0.000 0.451 45 E N -2.993 117.238 120.200 0.051 0.000 2.254 45 E HA 0.414 4.764 4.350 0.000 0.000 0.261 45 E C 0.570 177.253 176.600 0.138 0.000 1.051 45 E CA -0.237 56.191 56.400 0.046 0.000 0.902 45 E CB 0.484 30.215 29.700 0.051 0.000 1.168 45 E HN 0.491 nan 8.360 nan 0.000 0.423 46 H N 0.987 120.000 119.070 -0.095 0.000 4.891 46 H HA -0.324 4.232 4.556 0.000 0.000 0.059 46 H C 0.991 176.270 175.328 -0.082 0.000 0.587 46 H CA 1.976 57.968 56.048 -0.094 0.000 0.970 46 H CB -1.073 28.597 29.762 -0.154 0.000 0.535 46 H HN 0.776 nan 8.280 nan 0.000 0.802 47 K N -2.080 118.365 120.400 0.075 0.000 4.770 47 K HA -0.333 3.987 4.320 0.000 0.000 0.417 47 K C 0.788 177.320 176.600 -0.113 0.000 0.474 47 K CA 2.151 58.449 56.287 0.019 0.000 1.797 47 K CB -1.028 31.475 32.500 0.005 0.000 1.001 47 K HN 0.486 nan 8.250 nan 0.000 0.567 48 K N 1.247 121.573 120.400 -0.123 0.000 2.505 48 K HA -0.029 4.291 4.320 0.000 0.000 0.192 48 K C 0.290 176.717 176.600 -0.288 0.000 1.025 48 K CA 0.531 56.640 56.287 -0.296 0.000 1.086 48 K CB 0.050 32.514 32.500 -0.061 0.000 0.840 48 K HN 0.186 nan 8.250 nan 0.000 0.514 49 D N 1.256 121.593 120.400 -0.105 0.000 2.801 49 D HA -0.029 4.611 4.640 0.000 0.000 0.232 49 D C 0.987 177.372 176.300 0.142 0.000 1.128 49 D CA 0.050 54.088 54.000 0.062 0.000 1.003 49 D CB -0.067 40.772 40.800 0.065 0.000 1.110 49 D HN 0.154 nan 8.370 nan 0.000 0.477 50 H N 0.430 119.620 119.070 0.199 0.000 2.319 50 H HA -0.142 4.414 4.556 0.000 0.000 0.299 50 H C 1.237 176.614 175.328 0.082 0.000 1.092 50 H CA 1.385 57.492 56.048 0.098 0.000 1.302 50 H CB -0.164 29.596 29.762 -0.003 0.000 1.373 50 H HN 0.553 nan 8.280 nan 0.000 0.497 51 H N 0.158 119.358 119.070 0.217 0.000 2.390 51 H HA -0.079 4.477 4.556 0.000 0.000 0.298 51 H C 2.381 177.804 175.328 0.157 0.000 1.106 51 H CA 1.689 57.826 56.048 0.149 0.000 1.297 51 H CB 0.084 29.912 29.762 0.109 0.000 1.375 51 H HN 0.156 nan 8.280 nan 0.000 0.509 52 S N -0.411 115.488 115.700 0.331 0.000 2.461 52 S HA -0.063 4.407 4.470 0.000 0.000 0.228 52 S C 2.037 176.923 174.600 0.477 0.000 1.005 52 S CA 0.645 59.051 58.200 0.343 0.000 0.942 52 S CB 0.069 63.446 63.200 0.295 0.000 0.776 52 S HN 0.276 nan 8.310 nan 0.000 0.514 53 R N 2.146 122.869 120.500 0.373 0.000 2.081 53 R HA 0.077 4.417 4.340 0.000 0.000 0.235 53 R C 2.322 178.628 176.300 0.009 0.000 1.131 53 R CA 1.179 57.281 56.100 0.004 0.000 0.960 53 R CB -0.270 29.983 30.300 -0.077 0.000 0.856 53 R HN 0.106 nan 8.270 nan 0.000 0.436 54 R N -0.388 120.147 120.500 0.059 0.000 2.134 54 R HA -0.144 4.196 4.340 0.000 0.000 0.248 54 R C 2.127 178.453 176.300 0.043 0.000 1.143 54 R CA 1.882 58.001 56.100 0.031 0.000 0.957 54 R CB -1.067 29.254 30.300 0.036 0.000 0.867 54 R HN 0.521 nan 8.270 nan 0.000 0.441 55 G N 1.104 109.959 108.800 0.092 0.000 2.421 55 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 55 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 55 G C 1.452 176.399 174.900 0.078 0.000 1.171 55 G CA 0.616 45.769 45.100 0.088 0.000 0.775 55 G HN 0.284 nan 8.290 nan 0.000 0.543 56 L N 0.159 121.446 121.223 0.107 0.000 1.990 56 L HA -0.064 4.276 4.340 0.000 0.000 0.213 56 L C 2.614 179.475 176.870 -0.015 0.000 1.072 56 L CA 1.657 56.531 54.840 0.056 0.000 0.755 56 L CB -0.673 41.335 42.059 -0.085 0.000 0.889 56 L HN 0.140 nan 8.230 nan 0.000 0.432 57 L N -0.426 120.766 121.223 -0.051 0.000 2.083 57 L HA -0.176 4.164 4.340 0.000 0.000 0.209 57 L C 2.768 179.627 176.870 -0.018 0.000 1.083 57 L CA 1.732 56.544 54.840 -0.047 0.000 0.752 57 L CB -0.950 41.076 42.059 -0.055 0.000 0.899 57 L HN 0.320 nan 8.230 nan 0.000 0.433 58 R N -0.172 120.325 120.500 -0.004 0.000 2.080 58 R HA -0.202 4.138 4.340 0.000 0.000 0.236 58 R C 2.321 178.623 176.300 0.003 0.000 1.137 58 R CA 2.114 58.214 56.100 0.001 0.000 0.943 58 R CB -0.243 30.062 30.300 0.009 0.000 0.846 58 R HN 0.396 nan 8.270 nan 0.000 0.431 59 M N -0.595 119.012 119.600 0.011 0.000 2.202 59 M HA -0.114 4.366 4.480 0.000 0.000 0.262 59 M C 2.085 178.389 176.300 0.006 0.000 1.063 59 M CA 1.494 56.801 55.300 0.011 0.000 1.097 59 M CB -0.618 31.997 32.600 0.024 0.000 1.382 59 M HN -0.046 nan 8.290 nan 0.000 0.413 60 V N 1.931 121.847 119.914 0.003 0.000 2.237 60 V HA -0.267 3.853 4.120 0.000 0.000 0.245 60 V C 3.042 179.135 176.094 -0.001 0.000 1.046 60 V CA 2.565 64.864 62.300 -0.002 0.000 1.007 60 V CB -0.983 30.831 31.823 -0.015 0.000 0.638 60 V HN 0.753 nan 8.190 nan 0.000 0.445 61 S N -0.726 114.971 115.700 -0.005 0.000 2.368 61 S HA -0.331 4.139 4.470 0.000 0.000 0.225 61 S C 1.995 176.595 174.600 -0.000 0.000 1.030 61 S CA 1.886 60.084 58.200 -0.003 0.000 0.999 61 S CB -0.609 62.587 63.200 -0.008 0.000 0.844 61 S HN 0.630 nan 8.310 nan 0.000 0.459 62 Q N 1.107 120.906 119.800 -0.002 0.000 2.096 62 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 62 Q C 2.515 178.516 176.000 0.002 0.000 0.982 62 Q CA 1.583 57.384 55.803 -0.004 0.000 0.850 62 Q CB -0.174 28.560 28.738 -0.006 0.000 0.901 62 Q HN 0.714 nan 8.270 nan 0.000 0.422 63 R N 0.007 120.511 120.500 0.005 0.000 2.083 63 R HA -0.195 4.145 4.340 0.000 0.000 0.237 63 R C 2.260 178.577 176.300 0.028 0.000 1.137 63 R CA 1.651 57.758 56.100 0.012 0.000 0.951 63 R CB -0.103 30.202 30.300 0.009 0.000 0.851 63 R HN -0.014 nan 8.270 nan 0.000 0.434 64 R N 0.976 121.491 120.500 0.025 0.000 2.091 64 R HA -0.096 4.244 4.340 0.000 0.000 0.238 64 R C 1.893 178.211 176.300 0.030 0.000 1.136 64 R CA 1.942 58.061 56.100 0.032 0.000 0.959 64 R CB -0.112 30.200 30.300 0.020 0.000 0.856 64 R HN 0.226 nan 8.270 nan 0.000 0.437 65 K N -0.430 119.982 120.400 0.021 0.000 2.283 65 K HA -0.034 4.286 4.320 0.000 0.000 0.202 65 K C 1.657 178.284 176.600 0.046 0.000 1.048 65 K CA 0.594 56.895 56.287 0.022 0.000 0.948 65 K CB 0.022 32.524 32.500 0.004 0.000 0.742 65 K HN 0.115 nan 8.250 nan 0.000 0.458 66 L N 0.491 121.742 121.223 0.046 0.000 2.049 66 L HA -0.062 4.278 4.340 0.000 0.000 0.203 66 L C 2.136 179.089 176.870 0.137 0.000 1.074 66 L CA 1.408 56.293 54.840 0.076 0.000 0.749 66 L CB -0.739 41.346 42.059 0.043 0.000 0.907 66 L HN 0.225 nan 8.230 nan 0.000 0.439 67 L N -0.289 120.997 121.223 0.105 0.000 1.989 67 L HA -0.267 4.073 4.340 0.000 0.000 0.211 67 L C 2.248 179.103 176.870 -0.024 0.000 1.071 67 L CA 1.401 56.318 54.840 0.127 0.000 0.749 67 L CB -0.698 41.482 42.059 0.203 0.000 0.890 67 L HN 0.237 nan 8.230 nan 0.000 0.431 68 D N -0.890 119.488 120.400 -0.037 0.000 2.149 68 D HA -0.277 4.363 4.640 0.000 0.000 0.194 68 D C 1.814 178.061 176.300 -0.090 0.000 1.001 68 D CA 1.544 55.477 54.000 -0.111 0.000 0.849 68 D CB -0.278 40.502 40.800 -0.034 0.000 0.939 68 D HN 0.371 nan 8.370 nan 0.000 0.449 69 Y N 0.908 121.153 120.300 -0.093 0.000 2.133 69 Y HA -0.146 4.404 4.550 0.000 0.000 0.287 69 Y C 2.108 177.966 175.900 -0.071 0.000 1.134 69 Y CA 1.062 59.121 58.100 -0.068 0.000 1.133 69 Y CB -0.517 37.921 38.460 -0.036 0.000 0.987 69 Y HN -0.060 nan 8.280 nan 0.000 0.502 70 L N 1.784 122.953 121.223 -0.090 0.000 1.997 70 L HA -0.292 4.048 4.340 0.000 0.000 0.216 70 L C 2.412 179.146 176.870 -0.226 0.000 1.074 70 L CA 2.593 57.349 54.840 -0.139 0.000 0.763 70 L CB -1.305 40.813 42.059 0.099 0.000 0.890 70 L HN 0.426 nan 8.230 nan 0.000 0.434 71 K N 0.335 120.548 120.400 -0.311 0.000 2.152 71 K HA -0.212 4.108 4.320 0.000 0.000 0.206 71 K C 1.992 178.423 176.600 -0.281 0.000 1.048 71 K CA 1.399 57.440 56.287 -0.411 0.000 0.933 71 K CB -0.148 31.743 32.500 -1.015 0.000 0.721 71 K HN 0.451 nan 8.250 nan 0.000 0.447 72 R N -0.079 120.236 120.500 -0.309 0.000 2.153 72 R HA 0.026 4.366 4.340 0.000 0.000 0.218 72 R C 1.856 177.995 176.300 -0.269 0.000 1.072 72 R CA 0.639 56.588 56.100 -0.252 0.000 0.990 72 R CB 0.052 30.218 30.300 -0.223 0.000 0.889 72 R HN 0.005 nan 8.270 nan 0.000 0.452 73 K N 0.142 120.301 120.400 -0.401 0.000 2.374 73 K HA 0.080 4.400 4.320 0.000 0.000 0.196 73 K C -0.275 176.217 176.600 -0.180 0.000 1.023 73 K CA 0.317 56.404 56.287 -0.334 0.000 1.103 73 K CB 0.611 32.778 32.500 -0.556 0.000 0.848 73 K HN 0.117 nan 8.250 nan 0.000 0.528 74 D N 0.056 120.372 120.400 -0.139 0.000 2.369 74 D HA -0.040 4.600 4.640 0.000 0.000 0.185 74 D C 0.496 176.796 176.300 0.001 0.000 1.253 74 D CA 0.009 53.978 54.000 -0.051 0.000 1.107 74 D CB 0.512 41.296 40.800 -0.027 0.000 1.588 74 D HN -0.297 nan 8.370 nan 0.000 0.561 75 V N 2.235 122.156 119.914 0.011 0.000 2.828 75 V HA -0.201 3.919 4.120 0.000 0.000 0.260 75 V C 2.530 178.695 176.094 0.119 0.000 1.101 75 V CA 2.188 64.537 62.300 0.082 0.000 1.123 75 V CB -0.800 31.056 31.823 0.056 0.000 0.704 75 V HN 0.588 nan 8.190 nan 0.000 0.493 76 A N 0.785 123.647 122.820 0.069 0.000 1.825 76 A HA -0.155 4.165 4.320 0.000 0.000 0.214 76 A C 2.414 180.039 177.584 0.068 0.000 1.206 76 A CA 1.577 53.648 52.037 0.056 0.000 0.609 76 A CB -0.548 18.473 19.000 0.035 0.000 0.851 76 A HN 0.425 nan 8.150 nan 0.000 0.445 77 R N -1.848 118.696 120.500 0.074 0.000 2.117 77 R HA -0.220 4.120 4.340 0.000 0.000 0.243 77 R C 2.133 178.499 176.300 0.110 0.000 1.143 77 R CA 1.878 58.029 56.100 0.085 0.000 0.968 77 R CB -0.741 29.611 30.300 0.088 0.000 0.863 77 R HN 0.717 nan 8.270 nan 0.000 0.444 78 Y N 2.208 122.513 120.300 0.008 0.000 2.070 78 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 78 Y C 2.637 178.544 175.900 0.013 0.000 1.148 78 Y CA 2.145 60.249 58.100 0.006 0.000 1.125 78 Y CB -0.859 37.595 38.460 -0.010 0.000 0.975 78 Y HN 0.148 nan 8.280 nan 0.000 0.492 79 T N -1.555 112.894 114.554 -0.174 0.000 2.833 79 T HA -0.223 4.127 4.350 0.000 0.000 0.269 79 T C 1.633 176.237 174.700 -0.159 0.000 1.054 79 T CA 1.812 63.758 62.100 -0.256 0.000 1.135 79 T CB -0.480 68.345 68.868 -0.072 0.000 0.869 79 T HN 0.583 nan 8.240 nan 0.000 0.466 80 Q N 0.257 120.018 119.800 -0.065 0.000 2.163 80 Q HA 0.277 4.617 4.340 0.000 0.000 0.198 80 Q C 2.417 178.419 176.000 0.003 0.000 0.954 80 Q CA 0.659 56.451 55.803 -0.018 0.000 0.851 80 Q CB -0.235 28.515 28.738 0.020 0.000 0.928 80 Q HN 0.457 nan 8.270 nan 0.000 0.459 81 L N 0.922 122.146 121.223 0.002 0.000 2.017 81 L HA -0.208 4.132 4.340 0.000 0.000 0.208 81 L C 2.183 179.039 176.870 -0.023 0.000 1.073 81 L CA 1.174 56.034 54.840 0.034 0.000 0.745 81 L CB -0.167 41.912 42.059 0.034 0.000 0.894 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 I N -0.080 120.415 120.570 -0.126 0.000 2.194 82 I HA -0.348 3.822 4.170 0.000 0.000 0.246 82 I C 2.520 178.600 176.117 -0.063 0.000 1.093 82 I CA 1.503 62.722 61.300 -0.134 0.000 1.355 82 I CB -0.426 37.417 38.000 -0.261 0.000 1.046 82 I HN 0.396 nan 8.210 nan 0.000 0.413 83 E N 1.877 122.049 120.200 -0.048 0.000 2.023 83 E HA -0.236 4.114 4.350 0.000 0.000 0.196 83 E C 2.195 178.817 176.600 0.036 0.000 1.003 83 E CA 1.708 58.102 56.400 -0.010 0.000 0.809 83 E CB -0.263 29.433 29.700 -0.008 0.000 0.755 83 E HN 0.281 nan 8.360 nan 0.000 0.449 84 R N -0.745 119.809 120.500 0.090 0.000 2.303 84 R HA -0.093 4.247 4.340 0.000 0.000 0.225 84 R C 1.093 177.489 176.300 0.159 0.000 1.114 84 R CA 0.948 57.152 56.100 0.173 0.000 1.007 84 R CB -0.101 30.422 30.300 0.372 0.000 0.861 84 R HN 0.216 nan 8.270 nan 0.000 0.471 85 L N -1.784 119.480 121.223 0.069 0.000 2.858 85 L HA 0.300 4.640 4.340 0.000 0.000 0.251 85 L C 1.155 178.031 176.870 0.011 0.000 1.149 85 L CA 0.460 55.313 54.840 0.022 0.000 0.955 85 L CB 0.583 42.614 42.059 -0.046 0.000 1.289 85 L HN 0.201 nan 8.230 nan 0.000 0.542 86 G N 0.603 109.408 108.800 0.008 0.000 2.296 86 G HA2 -0.296 3.664 3.960 0.000 0.000 0.282 86 G HA3 -0.296 3.664 3.960 0.000 0.000 0.282 86 G C 0.568 175.463 174.900 -0.009 0.000 1.014 86 G CA 0.829 45.929 45.100 -0.000 0.000 0.812 86 G HN 0.295 nan 8.290 nan 0.000 0.508 87 L N -2.232 118.979 121.223 -0.019 0.000 2.671 87 L HA 0.537 4.877 4.340 0.000 0.000 0.188 87 L C 1.766 178.625 176.870 -0.018 0.000 1.165 87 L CA -0.399 54.432 54.840 -0.015 0.000 0.926 87 L CB 0.076 42.126 42.059 -0.015 0.000 1.664 87 L HN 0.266 nan 8.230 nan 0.000 0.512 88 R N 1.007 121.507 120.500 -0.001 0.000 3.264 88 R HA -0.191 4.149 4.340 0.000 0.000 0.251 88 R C -0.653 175.650 176.300 0.005 0.000 0.971 88 R CA 0.453 56.559 56.100 0.011 0.000 0.658 88 R CB -1.083 29.212 30.300 -0.008 0.000 1.095 88 R HN 0.620 nan 8.270 nan 0.000 0.443 89 R N 0.000 120.504 120.500 0.007 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.103 56.100 0.005 0.000 0.921 89 R CB 0.000 30.305 30.300 0.008 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535