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 2qbj_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 0.000 174.545 174.600 -0.091 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 L N 2.150 123.326 121.223 -0.079 0.000 2.327 3 L HA 0.788 5.128 4.340 0.000 0.000 0.258 3 L C -0.446 176.382 176.870 -0.070 0.000 1.024 3 L CA -0.280 54.502 54.840 -0.097 0.000 0.825 3 L CB 1.881 43.895 42.059 -0.076 0.000 1.386 3 L HN 0.686 nan 8.230 nan 0.000 0.417 4 S N -0.252 115.407 115.700 -0.068 0.000 2.528 4 S HA 0.182 4.652 4.470 0.000 0.000 0.277 4 S C 1.198 175.784 174.600 -0.023 0.000 1.297 4 S CA 0.192 58.368 58.200 -0.040 0.000 1.052 4 S CB 0.547 63.729 63.200 -0.031 0.000 0.917 4 S HN 0.889 nan 8.310 nan 0.000 0.492 5 T N 1.388 115.932 114.554 -0.017 0.000 2.685 5 T HA -0.286 4.064 4.350 0.000 0.000 0.268 5 T C 1.431 176.131 174.700 -0.000 0.000 1.034 5 T CA 1.755 63.850 62.100 -0.008 0.000 1.149 5 T CB -0.904 67.960 68.868 -0.006 0.000 0.860 5 T HN 0.831 nan 8.240 nan 0.000 0.449 6 E N 2.004 122.204 120.200 0.001 0.000 2.005 6 E HA -0.117 4.233 4.350 0.000 0.000 0.198 6 E C 2.535 179.143 176.600 0.014 0.000 1.010 6 E CA 1.363 57.767 56.400 0.008 0.000 0.825 6 E CB -0.810 28.895 29.700 0.008 0.000 0.769 6 E HN 0.560 nan 8.360 nan 0.000 0.456 7 A N -0.002 122.825 122.820 0.012 0.000 1.986 7 A HA -0.239 4.081 4.320 0.000 0.000 0.220 7 A C 2.341 179.939 177.584 0.025 0.000 1.171 7 A CA 2.233 54.283 52.037 0.022 0.000 0.640 7 A CB -1.147 17.860 19.000 0.013 0.000 0.811 7 A HN 0.438 nan 8.150 nan 0.000 0.451 8 T N 0.266 114.827 114.554 0.012 0.000 2.542 8 T HA -0.019 4.331 4.350 0.000 0.000 0.257 8 T C 2.321 177.038 174.700 0.029 0.000 1.111 8 T CA 1.966 64.074 62.100 0.012 0.000 1.203 8 T CB -0.794 68.075 68.868 0.001 0.000 0.866 8 T HN 0.667 nan 8.240 nan 0.000 0.399 9 A N 1.730 124.564 122.820 0.025 0.000 1.927 9 A HA -0.268 4.052 4.320 0.000 0.000 0.220 9 A C 2.122 179.734 177.584 0.045 0.000 1.185 9 A CA 2.662 54.718 52.037 0.031 0.000 0.639 9 A CB -0.768 18.245 19.000 0.022 0.000 0.820 9 A HN 0.490 nan 8.150 nan 0.000 0.451 10 K N -0.058 120.369 120.400 0.045 0.000 1.987 10 K HA -0.167 4.153 4.320 0.000 0.000 0.216 10 K C 1.727 178.383 176.600 0.094 0.000 1.051 10 K CA 2.153 58.473 56.287 0.056 0.000 0.942 10 K CB -0.698 31.832 32.500 0.050 0.000 0.722 10 K HN 0.392 nan 8.250 nan 0.000 0.444 11 I N 0.230 120.872 120.570 0.119 0.000 2.361 11 I HA -0.207 3.963 4.170 0.000 0.000 0.251 11 I C 1.633 177.909 176.117 0.264 0.000 1.133 11 I CA 0.978 62.409 61.300 0.218 0.000 1.413 11 I CB 0.055 38.141 38.000 0.142 0.000 1.073 11 I HN 0.100 nan 8.210 nan 0.000 0.424 12 V N -0.325 119.677 119.914 0.145 0.000 2.343 12 V HA -0.289 3.831 4.120 0.000 0.000 0.247 12 V C 2.582 178.763 176.094 0.146 0.000 1.051 12 V CA 2.139 64.517 62.300 0.130 0.000 1.036 12 V CB -0.911 30.954 31.823 0.070 0.000 0.654 12 V HN 0.569 nan 8.190 nan 0.000 0.451 13 S N -0.821 114.943 115.700 0.106 0.000 2.402 13 S HA -0.176 4.294 4.470 0.000 0.000 0.229 13 S C 1.944 176.569 174.600 0.042 0.000 1.021 13 S CA 1.306 59.545 58.200 0.064 0.000 0.974 13 S CB -0.239 62.983 63.200 0.036 0.000 0.800 13 S HN 0.693 nan 8.310 nan 0.000 0.484 14 E N -0.398 119.834 120.200 0.053 0.000 2.110 14 E HA -0.106 4.244 4.350 0.000 0.000 0.193 14 E C 1.044 177.423 176.600 -0.367 0.000 0.988 14 E CA 1.133 57.429 56.400 -0.173 0.000 0.804 14 E CB -0.141 29.414 29.700 -0.243 0.000 0.745 14 E HN 0.676 nan 8.360 nan 0.000 0.458 15 F N -0.121 119.837 119.950 0.013 0.000 2.724 15 F HA 0.268 4.795 4.527 -0.000 0.000 0.306 15 F C 1.399 177.210 175.800 0.017 0.000 1.100 15 F CA -0.314 57.694 58.000 0.015 0.000 1.255 15 F CB -0.065 38.946 39.000 0.018 0.000 1.072 15 F HN -0.196 nan 8.300 nan 0.000 0.589 16 G N 1.611 110.525 108.800 0.191 0.000 2.265 16 G HA2 0.010 3.970 3.960 0.000 0.000 0.240 16 G HA3 0.010 3.970 3.960 0.000 0.000 0.240 16 G C 0.965 175.912 174.900 0.077 0.000 1.270 16 G CA -0.367 44.803 45.100 0.116 0.000 0.901 16 G HN 0.043 nan 8.290 nan 0.000 0.507 17 R N 1.487 122.029 120.500 0.071 0.000 2.211 17 R HA -0.070 4.270 4.340 0.000 0.000 0.240 17 R C 0.637 176.958 176.300 0.034 0.000 1.144 17 R CA 1.681 57.811 56.100 0.051 0.000 0.992 17 R CB -0.384 29.946 30.300 0.050 0.000 0.869 17 R HN 0.904 nan 8.270 nan 0.000 0.462 18 D N -2.396 118.024 120.400 0.034 0.000 4.113 18 D HA 0.306 4.946 4.640 0.000 0.000 0.322 18 D C -1.394 174.920 176.300 0.024 0.000 1.576 18 D CA -0.573 53.441 54.000 0.024 0.000 0.977 18 D CB 0.034 40.847 40.800 0.021 0.000 1.429 18 D HN -0.069 nan 8.370 nan 0.000 0.645 19 A N -0.154 122.678 122.820 0.019 0.000 2.294 19 A HA 0.640 4.960 4.320 0.000 0.000 0.316 19 A C -0.112 177.484 177.584 0.021 0.000 1.359 19 A CA 0.107 52.155 52.037 0.018 0.000 0.956 19 A CB -1.077 17.931 19.000 0.013 0.000 1.155 19 A HN 0.789 nan 8.150 nan 0.000 0.544 20 N N 2.178 120.893 118.700 0.025 0.000 2.469 20 N HA -0.138 4.602 4.740 0.000 0.000 0.283 20 N C -0.967 174.558 175.510 0.025 0.000 1.326 20 N CA 1.209 54.273 53.050 0.024 0.000 0.646 20 N CB -0.249 38.248 38.487 0.018 0.000 0.894 20 N HN 0.820 nan 8.380 nan 0.000 0.533 21 D N 0.540 120.959 120.400 0.032 0.000 3.118 21 D HA 0.066 4.706 4.640 0.000 0.000 0.259 21 D C 0.358 176.679 176.300 0.036 0.000 1.292 21 D CA 0.053 54.072 54.000 0.032 0.000 0.784 21 D CB -0.703 40.118 40.800 0.035 0.000 1.413 21 D HN 0.345 nan 8.370 nan 0.000 0.583 22 T N -2.388 112.183 114.554 0.029 0.000 3.570 22 T HA 0.153 4.503 4.350 0.000 0.000 0.258 22 T C 1.406 176.120 174.700 0.022 0.000 1.178 22 T CA 0.768 62.883 62.100 0.026 0.000 1.002 22 T CB -0.150 68.728 68.868 0.017 0.000 0.993 22 T HN 0.337 nan 8.240 nan 0.000 0.567 23 G N 0.644 109.461 108.800 0.028 0.000 2.724 23 G HA2 0.165 4.125 3.960 0.000 0.000 0.205 23 G HA3 0.165 4.125 3.960 0.000 0.000 0.205 23 G C 0.492 175.416 174.900 0.040 0.000 1.112 23 G CA -0.012 45.104 45.100 0.026 0.000 0.793 23 G HN 0.602 nan 8.290 nan 0.000 0.526 24 S N 0.937 116.668 115.700 0.052 0.000 2.642 24 S HA 0.048 4.518 4.470 0.000 0.000 0.308 24 S C 1.902 176.547 174.600 0.075 0.000 1.255 24 S CA 0.826 59.068 58.200 0.070 0.000 1.057 24 S CB 0.448 63.694 63.200 0.078 0.000 0.785 24 S HN 0.287 nan 8.310 nan 0.000 0.500 25 T N 4.973 119.589 114.554 0.103 0.000 2.699 25 T HA -0.174 4.176 4.350 0.000 0.000 0.268 25 T C 1.526 176.276 174.700 0.084 0.000 1.036 25 T CA 2.155 64.327 62.100 0.119 0.000 1.147 25 T CB -0.509 68.475 68.868 0.194 0.000 0.862 25 T HN 0.780 nan 8.240 nan 0.000 0.446 26 E N 0.457 120.711 120.200 0.090 0.000 2.058 26 E HA -0.095 4.255 4.350 0.000 0.000 0.194 26 E C 2.362 178.968 176.600 0.009 0.000 0.997 26 E CA 0.867 57.315 56.400 0.081 0.000 0.801 26 E CB -0.572 29.223 29.700 0.158 0.000 0.746 26 E HN 0.238 nan 8.360 nan 0.000 0.450 27 V N 1.235 121.178 119.914 0.048 0.000 2.282 27 V HA -0.359 3.761 4.120 0.000 0.000 0.249 27 V C 2.296 178.355 176.094 -0.059 0.000 1.057 27 V CA 2.067 64.373 62.300 0.010 0.000 1.032 27 V CB -0.638 31.215 31.823 0.050 0.000 0.645 27 V HN 0.328 nan 8.190 nan 0.000 0.447 28 Q N -0.403 119.383 119.800 -0.023 0.000 1.975 28 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 28 Q C 2.373 178.335 176.000 -0.063 0.000 0.990 28 Q CA 2.335 58.120 55.803 -0.030 0.000 0.845 28 Q CB -0.666 28.071 28.738 -0.001 0.000 0.913 28 Q HN 0.570 nan 8.270 nan 0.000 0.420 29 V N 1.596 121.477 119.914 -0.054 0.000 2.226 29 V HA -0.390 3.730 4.120 0.000 0.000 0.254 29 V C 2.428 178.430 176.094 -0.154 0.000 1.065 29 V CA 2.285 64.543 62.300 -0.070 0.000 1.039 29 V CB -1.462 30.335 31.823 -0.043 0.000 0.653 29 V HN 0.497 nan 8.190 nan 0.000 0.450 30 A N -0.354 122.278 122.820 -0.314 0.000 1.849 30 A HA -0.241 4.079 4.320 0.000 0.000 0.217 30 A C 2.267 179.691 177.584 -0.266 0.000 1.202 30 A CA 2.449 54.188 52.037 -0.497 0.000 0.629 30 A CB -0.816 17.480 19.000 -1.173 0.000 0.834 30 A HN 0.481 nan 8.150 nan 0.000 0.447 31 L N -0.813 120.292 121.223 -0.197 0.000 1.991 31 L HA -0.272 4.068 4.340 0.000 0.000 0.221 31 L C 2.683 179.514 176.870 -0.065 0.000 1.079 31 L CA 1.565 56.347 54.840 -0.098 0.000 0.778 31 L CB -0.538 41.484 42.059 -0.061 0.000 0.893 31 L HN 0.382 nan 8.230 nan 0.000 0.437 32 L N -0.570 120.619 121.223 -0.057 0.000 1.971 32 L HA -0.245 4.095 4.340 0.000 0.000 0.215 32 L C 2.660 179.520 176.870 -0.018 0.000 1.072 32 L CA 2.550 57.374 54.840 -0.027 0.000 0.758 32 L CB -1.996 40.051 42.059 -0.020 0.000 0.889 32 L HN 0.376 nan 8.230 nan 0.000 0.433 33 T N 0.399 114.931 114.554 -0.037 0.000 2.680 33 T HA -0.282 4.068 4.350 0.000 0.000 0.268 33 T C 1.936 176.642 174.700 0.009 0.000 1.033 33 T CA 1.611 63.700 62.100 -0.019 0.000 1.152 33 T CB -0.454 68.385 68.868 -0.047 0.000 0.859 33 T HN 0.469 nan 8.240 nan 0.000 0.452 34 A N 1.837 124.654 122.820 -0.005 0.000 1.829 34 A HA -0.250 4.070 4.320 0.000 0.000 0.216 34 A C 2.303 179.926 177.584 0.064 0.000 1.207 34 A CA 2.080 54.134 52.037 0.029 0.000 0.622 34 A CB -1.086 17.915 19.000 0.001 0.000 0.846 34 A HN 0.577 nan 8.150 nan 0.000 0.447 35 Q N -0.604 119.212 119.800 0.026 0.000 2.217 35 Q HA -0.189 4.151 4.340 0.000 0.000 0.209 35 Q C 1.975 178.043 176.000 0.112 0.000 0.988 35 Q CA 1.587 57.411 55.803 0.036 0.000 0.878 35 Q CB -0.418 28.326 28.738 0.011 0.000 0.909 35 Q HN 0.654 nan 8.270 nan 0.000 0.424 36 I N 1.062 121.687 120.570 0.092 0.000 2.086 36 I HA -0.263 3.907 4.170 0.000 0.000 0.233 36 I C 1.809 178.005 176.117 0.131 0.000 1.060 36 I CA 1.604 62.965 61.300 0.102 0.000 1.326 36 I CB -1.384 36.649 38.000 0.055 0.000 1.067 36 I HN 0.335 nan 8.210 nan 0.000 0.398 37 N N -0.321 118.441 118.700 0.104 0.000 2.060 37 N HA -0.289 4.451 4.740 0.000 0.000 0.195 37 N C 2.056 177.647 175.510 0.135 0.000 1.028 37 N CA 1.355 54.464 53.050 0.099 0.000 0.861 37 N CB -0.318 38.214 38.487 0.075 0.000 1.029 37 N HN 0.432 nan 8.380 nan 0.000 0.428 38 H N 1.263 120.372 119.070 0.065 0.000 2.321 38 H HA -0.071 4.485 4.556 0.000 0.000 0.300 38 H C 2.195 177.584 175.328 0.102 0.000 1.087 38 H CA 1.219 57.308 56.048 0.068 0.000 1.319 38 H CB -0.336 29.456 29.762 0.049 0.000 1.379 38 H HN 0.109 nan 8.280 nan 0.000 0.501 39 L N 1.609 123.072 121.223 0.400 0.000 2.081 39 L HA -0.227 4.113 4.340 0.000 0.000 0.212 39 L C 2.813 179.903 176.870 0.365 0.000 1.080 39 L CA 1.546 56.622 54.840 0.393 0.000 0.754 39 L CB -0.630 41.677 42.059 0.414 0.000 0.893 39 L HN 0.371 nan 8.230 nan 0.000 0.433 40 Q N -1.219 118.754 119.800 0.287 0.000 2.133 40 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 40 Q C 2.196 178.285 176.000 0.148 0.000 0.991 40 Q CA 1.515 57.454 55.803 0.226 0.000 0.867 40 Q CB -0.714 28.093 28.738 0.115 0.000 0.911 40 Q HN 0.682 nan 8.270 nan 0.000 0.417 41 G N 0.517 109.357 108.800 0.067 0.000 2.469 41 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 41 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 41 G C 1.125 176.065 174.900 0.067 0.000 1.150 41 G CA 1.570 46.676 45.100 0.010 0.000 0.763 41 G HN 0.493 nan 8.290 nan 0.000 0.561 42 H N -0.270 118.798 119.070 -0.003 0.000 2.333 42 H HA 0.098 4.654 4.556 0.000 0.000 0.302 42 H C 2.171 177.482 175.328 -0.028 0.000 1.075 42 H CA 1.246 57.260 56.048 -0.057 0.000 1.348 42 H CB -0.596 29.035 29.762 -0.218 0.000 1.393 42 H HN 0.327 nan 8.280 nan 0.000 0.509 43 F N 0.754 120.465 119.950 -0.399 0.000 2.171 43 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 43 F C 2.820 178.521 175.800 -0.164 0.000 1.090 43 F CA 0.909 58.673 58.000 -0.393 0.000 1.293 43 F CB -0.500 38.383 39.000 -0.194 0.000 1.013 43 F HN 0.398 nan 8.300 nan 0.000 0.486 44 A N -0.648 122.228 122.820 0.094 0.000 1.986 44 A HA -0.208 4.112 4.320 0.000 0.000 0.220 44 A C 1.177 178.782 177.584 0.035 0.000 1.171 44 A CA 1.251 53.323 52.037 0.058 0.000 0.640 44 A CB -0.635 18.390 19.000 0.042 0.000 0.811 44 A HN 0.425 nan 8.150 nan 0.000 0.451 45 E N -2.931 117.297 120.200 0.047 0.000 2.250 45 E HA 0.425 4.775 4.350 0.000 0.000 0.269 45 E C 0.502 177.176 176.600 0.123 0.000 1.018 45 E CA -0.301 56.118 56.400 0.033 0.000 0.873 45 E CB 0.466 30.203 29.700 0.063 0.000 1.134 45 E HN 0.489 nan 8.360 nan 0.000 0.403 46 H N 1.574 120.612 119.070 -0.054 0.000 4.905 46 H HA -0.334 4.222 4.556 0.000 0.000 0.065 46 H C 1.008 176.297 175.328 -0.064 0.000 0.584 46 H CA 2.013 58.028 56.048 -0.055 0.000 0.984 46 H CB -1.113 28.611 29.762 -0.063 0.000 0.446 46 H HN 0.780 nan 8.280 nan 0.000 0.786 47 K N -1.842 118.605 120.400 0.079 0.000 9.127 47 K HA -0.354 3.966 4.320 0.000 0.000 0.501 47 K C 0.734 177.302 176.600 -0.053 0.000 0.371 47 K CA 2.231 58.542 56.287 0.040 0.000 1.951 47 K CB -1.144 31.365 32.500 0.015 0.000 0.721 47 K HN 0.450 nan 8.250 nan 0.000 1.023 48 K N 1.455 121.780 120.400 -0.126 0.000 2.632 48 K HA -0.051 4.269 4.320 0.000 0.000 0.196 48 K C 0.374 176.728 176.600 -0.411 0.000 1.023 48 K CA 0.602 56.640 56.287 -0.414 0.000 1.098 48 K CB -0.061 32.336 32.500 -0.172 0.000 0.862 48 K HN 0.223 nan 8.250 nan 0.000 0.504 49 D N 1.011 121.336 120.400 -0.124 0.000 3.008 49 D HA -0.050 4.590 4.640 0.000 0.000 0.242 49 D C 1.028 177.435 176.300 0.178 0.000 1.222 49 D CA 0.069 54.096 54.000 0.045 0.000 0.883 49 D CB -0.082 40.745 40.800 0.045 0.000 1.110 49 D HN 0.188 nan 8.370 nan 0.000 0.455 50 H N 0.320 119.531 119.070 0.235 0.000 2.260 50 H HA -0.237 4.319 4.556 0.000 0.000 0.288 50 H C 1.416 176.847 175.328 0.171 0.000 1.094 50 H CA 2.002 58.149 56.048 0.165 0.000 1.197 50 H CB -0.704 29.115 29.762 0.094 0.000 1.346 50 H HN 0.510 nan 8.280 nan 0.000 0.486 51 H N -0.002 119.207 119.070 0.231 0.000 2.325 51 H HA -0.123 4.433 4.556 0.000 0.000 0.293 51 H C 2.611 178.039 175.328 0.167 0.000 1.106 51 H CA 1.869 58.010 56.048 0.155 0.000 1.247 51 H CB -0.263 29.565 29.762 0.110 0.000 1.359 51 H HN 0.171 nan 8.280 nan 0.000 0.488 52 S N -0.726 115.182 115.700 0.347 0.000 2.406 52 S HA -0.106 4.364 4.470 0.000 0.000 0.228 52 S C 2.139 177.052 174.600 0.523 0.000 1.020 52 S CA 0.896 59.314 58.200 0.364 0.000 0.965 52 S CB -0.011 63.359 63.200 0.282 0.000 0.798 52 S HN 0.263 nan 8.310 nan 0.000 0.488 53 R N 2.247 123.027 120.500 0.465 0.000 2.094 53 R HA 0.008 4.348 4.340 0.000 0.000 0.239 53 R C 2.297 178.607 176.300 0.016 0.000 1.137 53 R CA 1.490 57.613 56.100 0.038 0.000 0.943 53 R CB -0.543 29.755 30.300 -0.003 0.000 0.850 53 R HN 0.092 nan 8.270 nan 0.000 0.433 54 R N -0.142 120.396 120.500 0.065 0.000 2.133 54 R HA -0.130 4.210 4.340 0.000 0.000 0.247 54 R C 2.016 178.341 176.300 0.041 0.000 1.151 54 R CA 1.951 58.066 56.100 0.026 0.000 0.971 54 R CB -1.031 29.278 30.300 0.014 0.000 0.866 54 R HN 0.520 nan 8.270 nan 0.000 0.447 55 G N 0.936 109.794 108.800 0.097 0.000 2.414 55 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 55 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 55 G C 1.474 176.425 174.900 0.085 0.000 1.188 55 G CA 0.588 45.746 45.100 0.097 0.000 0.783 55 G HN 0.329 nan 8.290 nan 0.000 0.537 56 L N 0.273 121.566 121.223 0.117 0.000 1.978 56 L HA -0.119 4.221 4.340 0.000 0.000 0.218 56 L C 2.705 179.567 176.870 -0.012 0.000 1.075 56 L CA 1.743 56.619 54.840 0.060 0.000 0.767 56 L CB -0.733 41.254 42.059 -0.120 0.000 0.890 56 L HN 0.160 nan 8.230 nan 0.000 0.434 57 L N -0.246 120.943 121.223 -0.056 0.000 2.013 57 L HA -0.258 4.082 4.340 0.000 0.000 0.212 57 L C 2.793 179.652 176.870 -0.018 0.000 1.073 57 L CA 2.176 56.987 54.840 -0.048 0.000 0.753 57 L CB -0.968 41.058 42.059 -0.055 0.000 0.890 57 L HN 0.368 nan 8.230 nan 0.000 0.432 58 R N -0.434 120.064 120.500 -0.004 0.000 2.119 58 R HA -0.238 4.102 4.340 0.000 0.000 0.246 58 R C 2.189 178.491 176.300 0.004 0.000 1.146 58 R CA 2.106 58.207 56.100 0.001 0.000 0.962 58 R CB -0.217 30.089 30.300 0.010 0.000 0.863 58 R HN 0.381 nan 8.270 nan 0.000 0.442 59 M N -0.262 119.345 119.600 0.012 0.000 2.132 59 M HA -0.125 4.355 4.480 0.000 0.000 0.263 59 M C 2.305 178.609 176.300 0.007 0.000 1.065 59 M CA 1.279 56.587 55.300 0.013 0.000 1.122 59 M CB -0.371 32.245 32.600 0.027 0.000 1.365 59 M HN -0.018 nan 8.290 nan 0.000 0.411 60 V N 1.302 121.217 119.914 0.001 0.000 2.216 60 V HA -0.280 3.840 4.120 0.000 0.000 0.243 60 V C 2.787 178.881 176.094 -0.000 0.000 1.044 60 V CA 2.458 64.757 62.300 -0.002 0.000 0.995 60 V CB -1.255 30.559 31.823 -0.015 0.000 0.633 60 V HN 0.640 nan 8.190 nan 0.000 0.446 61 S N 0.224 115.922 115.700 -0.005 0.000 2.372 61 S HA -0.432 4.038 4.470 0.000 0.000 0.227 61 S C 2.049 176.650 174.600 0.001 0.000 1.044 61 S CA 2.412 60.610 58.200 -0.003 0.000 1.050 61 S CB -0.783 62.413 63.200 -0.008 0.000 0.901 61 S HN 0.700 nan 8.310 nan 0.000 0.447 62 Q N 1.561 121.361 119.800 -0.000 0.000 2.050 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 62 Q C 2.502 178.506 176.000 0.008 0.000 0.980 62 Q CA 1.531 57.334 55.803 0.000 0.000 0.840 62 Q CB -0.255 28.481 28.738 -0.003 0.000 0.898 62 Q HN 0.730 nan 8.270 nan 0.000 0.424 63 R N -0.050 120.456 120.500 0.009 0.000 2.096 63 R HA -0.249 4.091 4.340 0.000 0.000 0.240 63 R C 2.359 178.677 176.300 0.031 0.000 1.139 63 R CA 1.874 57.984 56.100 0.016 0.000 0.952 63 R CB -0.208 30.098 30.300 0.011 0.000 0.854 63 R HN 0.111 nan 8.270 nan 0.000 0.436 64 R N 0.967 121.483 120.500 0.027 0.000 2.088 64 R HA -0.137 4.203 4.340 0.000 0.000 0.232 64 R C 2.028 178.350 176.300 0.035 0.000 1.136 64 R CA 2.451 58.571 56.100 0.033 0.000 0.926 64 R CB -0.310 30.003 30.300 0.021 0.000 0.837 64 R HN 0.258 nan 8.270 nan 0.000 0.429 65 K N 0.187 120.602 120.400 0.025 0.000 2.189 65 K HA -0.190 4.130 4.320 0.000 0.000 0.207 65 K C 1.968 178.604 176.600 0.060 0.000 1.046 65 K CA 1.438 57.742 56.287 0.028 0.000 0.928 65 K CB -0.312 32.194 32.500 0.009 0.000 0.720 65 K HN 0.135 nan 8.250 nan 0.000 0.458 66 L N 0.907 122.166 121.223 0.061 0.000 1.961 66 L HA -0.163 4.177 4.340 0.000 0.000 0.210 66 L C 2.305 179.263 176.870 0.146 0.000 1.072 66 L CA 1.652 56.555 54.840 0.105 0.000 0.749 66 L CB -0.941 41.161 42.059 0.071 0.000 0.889 66 L HN 0.270 nan 8.230 nan 0.000 0.432 67 L N -0.274 121.013 121.223 0.107 0.000 1.997 67 L HA -0.324 4.016 4.340 0.000 0.000 0.216 67 L C 2.245 179.111 176.870 -0.006 0.000 1.074 67 L CA 1.892 56.805 54.840 0.122 0.000 0.763 67 L CB -0.772 41.394 42.059 0.177 0.000 0.890 67 L HN 0.310 nan 8.230 nan 0.000 0.434 68 D N -1.011 119.374 120.400 -0.026 0.000 2.126 68 D HA -0.300 4.340 4.640 0.000 0.000 0.190 68 D C 1.874 178.124 176.300 -0.083 0.000 1.001 68 D CA 1.842 55.780 54.000 -0.103 0.000 0.841 68 D CB -0.376 40.405 40.800 -0.031 0.000 0.949 68 D HN 0.361 nan 8.370 nan 0.000 0.446 69 Y N 1.065 121.316 120.300 -0.080 0.000 2.165 69 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 69 Y C 1.994 177.858 175.900 -0.059 0.000 1.155 69 Y CA 1.108 59.173 58.100 -0.058 0.000 1.164 69 Y CB -0.498 37.944 38.460 -0.030 0.000 0.978 69 Y HN -0.006 nan 8.280 nan 0.000 0.513 70 L N 1.614 122.692 121.223 -0.243 0.000 1.956 70 L HA -0.273 4.067 4.340 0.000 0.000 0.216 70 L C 2.522 179.221 176.870 -0.285 0.000 1.073 70 L CA 2.690 57.365 54.840 -0.274 0.000 0.762 70 L CB -1.439 40.629 42.059 0.014 0.000 0.889 70 L HN 0.403 nan 8.230 nan 0.000 0.433 71 K N 0.456 120.658 120.400 -0.330 0.000 2.044 71 K HA -0.234 4.086 4.320 0.000 0.000 0.210 71 K C 1.997 178.438 176.600 -0.265 0.000 1.049 71 K CA 1.649 57.706 56.287 -0.384 0.000 0.927 71 K CB -0.403 31.524 32.500 -0.955 0.000 0.713 71 K HN 0.389 nan 8.250 nan 0.000 0.443 72 R N 0.065 120.403 120.500 -0.271 0.000 2.200 72 R HA -0.053 4.287 4.340 0.000 0.000 0.234 72 R C 1.778 177.963 176.300 -0.192 0.000 1.127 72 R CA 0.977 56.965 56.100 -0.186 0.000 0.989 72 R CB 0.023 30.249 30.300 -0.124 0.000 0.869 72 R HN 0.106 nan 8.270 nan 0.000 0.459 73 K N -0.434 119.783 120.400 -0.305 0.000 2.402 73 K HA 0.071 4.391 4.320 0.000 0.000 0.204 73 K C -0.416 176.073 176.600 -0.185 0.000 1.056 73 K CA 0.211 56.335 56.287 -0.272 0.000 1.069 73 K CB 0.948 33.163 32.500 -0.475 0.000 0.888 73 K HN 0.028 nan 8.250 nan 0.000 0.546 74 D N 0.406 120.714 120.400 -0.153 0.000 2.732 74 D HA -0.031 4.609 4.640 0.000 0.000 0.203 74 D C 0.706 177.000 176.300 -0.009 0.000 1.342 74 D CA 0.025 53.984 54.000 -0.069 0.000 1.190 74 D CB 0.305 41.069 40.800 -0.061 0.000 1.406 74 D HN -0.304 nan 8.370 nan 0.000 0.597 75 V N 2.025 121.946 119.914 0.011 0.000 2.453 75 V HA -0.286 3.834 4.120 0.000 0.000 0.252 75 V C 2.669 178.848 176.094 0.142 0.000 1.068 75 V CA 2.513 64.875 62.300 0.103 0.000 1.070 75 V CB -0.779 31.090 31.823 0.076 0.000 0.664 75 V HN 0.621 nan 8.190 nan 0.000 0.461 76 A N 0.744 123.606 122.820 0.070 0.000 1.836 76 A HA -0.269 4.051 4.320 0.000 0.000 0.215 76 A C 2.325 179.943 177.584 0.058 0.000 1.214 76 A CA 2.235 54.302 52.037 0.050 0.000 0.636 76 A CB -0.726 18.290 19.000 0.027 0.000 0.847 76 A HN 0.490 nan 8.150 nan 0.000 0.451 77 R N -1.887 118.648 120.500 0.058 0.000 2.133 77 R HA -0.246 4.094 4.340 0.000 0.000 0.247 77 R C 2.126 178.481 176.300 0.093 0.000 1.151 77 R CA 1.927 58.066 56.100 0.066 0.000 0.971 77 R CB -0.830 29.508 30.300 0.063 0.000 0.866 77 R HN 0.747 nan 8.270 nan 0.000 0.447 78 Y N 2.378 122.674 120.300 -0.006 0.000 2.036 78 Y HA -0.297 4.253 4.550 0.000 0.000 0.273 78 Y C 2.672 178.578 175.900 0.010 0.000 1.135 78 Y CA 2.132 60.230 58.100 -0.003 0.000 1.106 78 Y CB -1.024 37.423 38.460 -0.022 0.000 0.976 78 Y HN 0.153 nan 8.280 nan 0.000 0.483 79 T N -0.893 113.467 114.554 -0.324 0.000 2.635 79 T HA -0.328 4.022 4.350 0.000 0.000 0.267 79 T C 1.732 176.294 174.700 -0.230 0.000 1.040 79 T CA 2.120 63.985 62.100 -0.391 0.000 1.156 79 T CB -0.863 67.926 68.868 -0.131 0.000 0.863 79 T HN 0.612 nan 8.240 nan 0.000 0.430 80 Q N 0.682 120.420 119.800 -0.103 0.000 2.124 80 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 80 Q C 2.495 178.477 176.000 -0.028 0.000 0.977 80 Q CA 1.187 56.960 55.803 -0.050 0.000 0.850 80 Q CB -0.413 28.318 28.738 -0.012 0.000 0.901 80 Q HN 0.509 nan 8.270 nan 0.000 0.429 81 L N 0.756 121.967 121.223 -0.019 0.000 2.012 81 L HA -0.242 4.098 4.340 0.000 0.000 0.210 81 L C 2.151 179.025 176.870 0.006 0.000 1.073 81 L CA 1.243 56.109 54.840 0.044 0.000 0.748 81 L CB -0.175 41.921 42.059 0.061 0.000 0.891 81 L HN 0.245 nan 8.230 nan 0.000 0.431 82 I N -0.089 120.416 120.570 -0.108 0.000 2.248 82 I HA -0.343 3.827 4.170 0.000 0.000 0.248 82 I C 2.469 178.562 176.117 -0.041 0.000 1.107 82 I CA 1.469 62.705 61.300 -0.106 0.000 1.373 82 I CB -0.411 37.454 38.000 -0.225 0.000 1.055 82 I HN 0.374 nan 8.210 nan 0.000 0.418 83 E N 1.844 122.021 120.200 -0.038 0.000 2.021 83 E HA -0.255 4.095 4.350 0.000 0.000 0.200 83 E C 2.209 178.829 176.600 0.034 0.000 1.015 83 E CA 1.812 58.206 56.400 -0.009 0.000 0.824 83 E CB -0.217 29.474 29.700 -0.015 0.000 0.762 83 E HN 0.327 nan 8.360 nan 0.000 0.454 84 R N -0.759 119.789 120.500 0.081 0.000 2.293 84 R HA -0.064 4.276 4.340 0.000 0.000 0.219 84 R C 1.132 177.535 176.300 0.172 0.000 1.091 84 R CA 0.911 57.100 56.100 0.149 0.000 1.004 84 R CB -0.100 30.358 30.300 0.263 0.000 0.865 84 R HN 0.208 nan 8.270 nan 0.000 0.469 85 L N -1.266 120.020 121.223 0.106 0.000 2.858 85 L HA 0.303 4.643 4.340 0.000 0.000 0.251 85 L C 0.974 177.862 176.870 0.030 0.000 1.149 85 L CA 0.239 55.114 54.840 0.058 0.000 0.955 85 L CB 0.545 42.611 42.059 0.011 0.000 1.289 85 L HN 0.161 nan 8.230 nan 0.000 0.542 86 G N 1.014 109.829 108.800 0.024 0.000 2.441 86 G HA2 -0.277 3.683 3.960 0.000 0.000 0.298 86 G HA3 -0.277 3.683 3.960 0.000 0.000 0.298 86 G C 0.386 175.289 174.900 0.005 0.000 0.949 86 G CA 0.753 45.859 45.100 0.010 0.000 1.072 86 G HN 0.299 nan 8.290 nan 0.000 0.512 87 L N -2.276 118.946 121.223 -0.002 0.000 2.751 87 L HA 0.607 4.947 4.340 0.000 0.000 0.241 87 L C 1.768 178.639 176.870 0.002 0.000 1.146 87 L CA -1.132 53.711 54.840 0.004 0.000 0.879 87 L CB 0.300 42.365 42.059 0.011 0.000 1.687 87 L HN 0.219 nan 8.230 nan 0.000 0.527 88 R N 1.123 121.636 120.500 0.021 0.000 3.314 88 R HA -0.228 4.112 4.340 0.000 0.000 0.243 88 R C -0.513 175.797 176.300 0.018 0.000 0.954 88 R CA 0.416 56.536 56.100 0.035 0.000 0.645 88 R CB -1.113 29.227 30.300 0.067 0.000 1.022 88 R HN 0.591 nan 8.270 nan 0.000 0.468 89 R N 0.000 120.506 120.500 0.011 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.104 56.100 0.006 0.000 0.921 89 R CB 0.000 30.306 30.300 0.011 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535