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 2wcf_1_F DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIXX DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.585 174.600 -0.026 0.000 1.055 0 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 0 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 1 T N 2.898 117.439 114.554 -0.021 0.000 2.939 1 T HA 0.387 4.737 4.350 -0.000 0.000 0.319 1 T C 1.948 176.626 174.700 -0.037 0.000 1.082 1 T CA 0.754 62.842 62.100 -0.020 0.000 1.133 1 T CB 0.569 69.432 68.868 -0.009 0.000 1.019 1 T HN 1.076 nan 8.240 nan 0.000 0.548 2 K N 2.417 122.791 120.400 -0.043 0.000 2.097 2 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 2 K C 2.077 178.626 176.600 -0.085 0.000 1.049 2 K CA 1.794 58.023 56.287 -0.096 0.000 0.933 2 K CB -1.097 31.360 32.500 -0.072 0.000 0.717 2 K HN 0.596 nan 8.250 nan 0.000 0.442 3 L N 1.326 122.560 121.223 0.019 0.000 2.042 3 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 3 L C 2.195 179.104 176.870 0.065 0.000 1.076 3 L CA 2.461 57.354 54.840 0.089 0.000 0.749 3 L CB -0.617 41.482 42.059 0.067 0.000 0.893 3 L HN 0.570 nan 8.230 nan 0.000 0.432 4 E N -0.770 119.439 120.200 0.016 0.000 2.160 4 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 4 E C 1.991 178.589 176.600 -0.003 0.000 0.991 4 E CA 1.488 57.893 56.400 0.008 0.000 0.810 4 E CB -0.034 29.661 29.700 -0.008 0.000 0.742 4 E HN 0.591 nan 8.360 nan 0.000 0.466 5 E N -0.520 119.646 120.200 -0.056 0.000 2.047 5 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 5 E C 1.765 178.365 176.600 0.000 0.000 0.987 5 E CA 1.350 57.704 56.400 -0.077 0.000 0.799 5 E CB -0.573 29.023 29.700 -0.173 0.000 0.752 5 E HN 0.586 nan 8.360 nan 0.000 0.449 6 H N 0.105 119.200 119.070 0.041 0.000 2.319 6 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 6 H C 2.378 177.754 175.328 0.080 0.000 1.092 6 H CA 1.579 57.662 56.048 0.058 0.000 1.302 6 H CB -0.204 29.587 29.762 0.047 0.000 1.373 6 H HN 0.111 nan 8.280 nan 0.000 0.497 7 L N 0.340 121.680 121.223 0.195 0.000 1.944 7 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 7 L C 2.593 179.530 176.870 0.112 0.000 1.075 7 L CA 1.810 56.742 54.840 0.153 0.000 0.767 7 L CB -0.653 41.460 42.059 0.090 0.000 0.890 7 L HN 0.413 nan 8.230 nan 0.000 0.434 8 E N 0.151 120.380 120.200 0.049 0.000 2.181 8 E HA -0.320 4.030 4.350 -0.000 0.000 0.225 8 E C 2.025 178.673 176.600 0.080 0.000 1.073 8 E CA 2.067 58.481 56.400 0.024 0.000 0.916 8 E CB -0.498 29.207 29.700 0.009 0.000 0.793 8 E HN 0.503 nan 8.360 nan 0.000 0.472 9 G N 0.453 109.326 108.800 0.121 0.000 2.469 9 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 9 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 9 G C 1.641 176.670 174.900 0.215 0.000 1.150 9 G CA 1.234 46.429 45.100 0.158 0.000 0.763 9 G HN 0.364 nan 8.290 nan 0.000 0.561 10 I N 0.234 120.966 120.570 0.271 0.000 2.315 10 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 10 I C 2.728 179.159 176.117 0.524 0.000 1.117 10 I CA 0.332 61.869 61.300 0.395 0.000 1.404 10 I CB -0.081 38.182 38.000 0.438 0.000 1.071 10 I HN 0.024 nan 8.210 nan 0.000 0.419 11 V N 1.196 121.331 119.914 0.369 0.000 2.490 11 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 11 V C 2.045 178.360 176.094 0.368 0.000 1.061 11 V CA 1.806 64.245 62.300 0.231 0.000 1.064 11 V CB -0.831 30.858 31.823 -0.223 0.000 0.670 11 V HN 0.464 nan 8.190 nan 0.000 0.461 12 N N -0.008 118.837 118.700 0.242 0.000 2.216 12 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 12 N C 1.703 177.367 175.510 0.258 0.000 1.017 12 N CA 1.206 54.383 53.050 0.211 0.000 0.861 12 N CB -0.248 38.319 38.487 0.134 0.000 0.986 12 N HN 0.423 nan 8.380 nan 0.000 0.428 13 I N 0.000 120.735 120.570 0.274 0.000 2.202 13 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 13 I C 1.930 178.190 176.117 0.238 0.000 1.091 13 I CA 0.640 62.097 61.300 0.261 0.000 1.368 13 I CB -0.260 37.898 38.000 0.263 0.000 1.058 13 I HN -0.044 nan 8.210 nan 0.000 0.410 14 F N 1.797 121.749 119.950 0.004 0.000 2.048 14 F HA -0.392 4.135 4.527 -0.000 0.000 0.296 14 F C 2.520 178.211 175.800 -0.182 0.000 1.109 14 F CA 2.385 60.218 58.000 -0.279 0.000 1.214 14 F CB -0.735 38.155 39.000 -0.183 0.000 0.963 14 F HN 0.153 nan 8.300 nan 0.000 0.491 15 H N -0.917 118.118 119.070 -0.058 0.000 2.495 15 H HA -0.046 4.510 4.556 -0.000 0.000 0.287 15 H C 2.093 177.378 175.328 -0.071 0.000 1.033 15 H CA 1.428 57.348 56.048 -0.213 0.000 1.307 15 H CB -0.219 29.414 29.762 -0.216 0.000 1.401 15 H HN 0.482 nan 8.280 nan 0.000 0.555 16 Q N -0.950 118.909 119.800 0.099 0.000 2.230 16 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 16 Q C 1.207 177.147 176.000 -0.099 0.000 0.963 16 Q CA 0.942 56.769 55.803 0.040 0.000 0.866 16 Q CB 0.083 28.849 28.738 0.047 0.000 0.931 16 Q HN 0.546 nan 8.270 nan 0.000 0.452 17 Y N 0.702 120.900 120.300 -0.171 0.000 2.130 17 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 17 Y C 2.935 178.656 175.900 -0.300 0.000 1.124 17 Y CA 1.616 59.570 58.100 -0.243 0.000 1.118 17 Y CB -0.277 37.984 38.460 -0.330 0.000 0.994 17 Y HN 0.163 nan 8.280 nan 0.000 0.497 18 S N -0.853 114.644 115.700 -0.338 0.000 2.382 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 18 S C 2.124 176.683 174.600 -0.069 0.000 1.027 18 S CA 1.133 59.125 58.200 -0.347 0.000 0.991 18 S CB -1.215 61.575 63.200 -0.684 0.000 0.823 18 S HN 0.262 nan 8.310 nan 0.000 0.469 19 V N 2.377 122.335 119.914 0.073 0.000 2.546 19 V HA -0.226 3.894 4.120 -0.000 0.000 0.254 19 V C 2.863 178.995 176.094 0.064 0.000 1.076 19 V CA 2.200 64.633 62.300 0.222 0.000 1.087 19 V CB -1.043 30.942 31.823 0.270 0.000 0.674 19 V HN 0.616 nan 8.190 nan 0.000 0.470 20 R N -0.181 120.312 120.500 -0.012 0.000 2.139 20 R HA 0.020 4.360 4.340 -0.000 0.000 0.243 20 R C 1.065 177.349 176.300 -0.026 0.000 1.145 20 R CA 1.534 57.606 56.100 -0.046 0.000 0.976 20 R CB -1.190 29.050 30.300 -0.100 0.000 0.866 20 R HN 0.850 nan 8.270 nan 0.000 0.449 21 K N -1.301 119.092 120.400 -0.011 0.000 2.589 21 K HA 0.508 4.828 4.320 -0.000 0.000 0.298 21 K C 0.270 176.873 176.600 0.005 0.000 1.136 21 K CA 0.212 56.495 56.287 -0.007 0.000 1.020 21 K CB 0.215 32.705 32.500 -0.016 0.000 1.345 21 K HN 0.746 nan 8.250 nan 0.000 0.478 22 G N 0.017 108.828 108.800 0.018 0.000 2.709 22 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.228 22 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.228 22 G C 0.049 174.982 174.900 0.055 0.000 1.215 22 G CA -0.045 45.071 45.100 0.026 0.000 1.003 22 G HN 1.743 nan 8.290 nan 0.000 0.584 23 H N 0.110 119.213 119.070 0.056 0.000 2.722 23 H HA 0.417 4.973 4.556 -0.000 0.000 0.328 23 H C 0.991 176.401 175.328 0.136 0.000 1.067 23 H CA 0.596 56.702 56.048 0.096 0.000 1.447 23 H CB 1.275 31.084 29.762 0.078 0.000 1.469 23 H HN 0.628 nan 8.280 nan 0.000 0.544 24 F N 1.935 121.895 119.950 0.018 0.000 2.367 24 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 24 F C 1.795 177.637 175.800 0.069 0.000 1.094 24 F CA 1.194 59.221 58.000 0.046 0.000 1.409 24 F CB -0.082 38.978 39.000 0.100 0.000 1.064 24 F HN 0.673 nan 8.300 nan 0.000 0.528 25 D N -0.678 119.805 120.400 0.139 0.000 2.149 25 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 25 D C 1.209 177.588 176.300 0.131 0.000 0.972 25 D CA 1.527 55.595 54.000 0.113 0.000 0.835 25 D CB -0.340 40.547 40.800 0.144 0.000 0.966 25 D HN 0.352 nan 8.370 nan 0.000 0.476 26 T N -1.426 113.166 114.554 0.063 0.000 2.773 26 T HA 0.572 4.922 4.350 -0.000 0.000 0.278 26 T C -1.090 173.563 174.700 -0.078 0.000 1.011 26 T CA -0.960 61.195 62.100 0.091 0.000 1.014 26 T CB 2.453 71.377 68.868 0.094 0.000 1.293 26 T HN -0.034 nan 8.240 nan 0.000 0.554 27 L N 1.967 123.170 121.223 -0.035 0.000 2.528 27 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 27 L C 0.111 176.968 176.870 -0.023 0.000 0.961 27 L CA -0.380 54.392 54.840 -0.112 0.000 0.866 27 L CB 1.688 43.606 42.059 -0.235 0.000 1.248 27 L HN 1.125 nan 8.230 nan 0.000 0.404 28 S N 3.629 119.316 115.700 -0.021 0.000 2.573 28 S HA 0.009 4.479 4.470 -0.000 0.000 0.297 28 S C 1.236 175.833 174.600 -0.005 0.000 1.280 28 S CA 0.571 58.767 58.200 -0.005 0.000 1.061 28 S CB 0.441 63.635 63.200 -0.009 0.000 0.812 28 S HN 0.798 nan 8.310 nan 0.000 0.500 29 K N 3.325 123.728 120.400 0.006 0.000 2.059 29 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 29 K C 2.347 178.933 176.600 -0.023 0.000 1.050 29 K CA 1.743 58.032 56.287 0.004 0.000 0.927 29 K CB -1.061 31.446 32.500 0.012 0.000 0.714 29 K HN 0.877 nan 8.250 nan 0.000 0.447 30 G N 1.175 109.960 108.800 -0.025 0.000 2.529 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 30 G C 1.183 176.053 174.900 -0.050 0.000 1.177 30 G CA 1.327 46.401 45.100 -0.042 0.000 0.773 30 G HN 0.391 nan 8.290 nan 0.000 0.573 31 E N -0.312 119.870 120.200 -0.030 0.000 2.118 31 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 31 E C 2.375 178.941 176.600 -0.057 0.000 0.992 31 E CA 0.748 57.139 56.400 -0.015 0.000 0.804 31 E CB -0.213 29.486 29.700 -0.002 0.000 0.741 31 E HN 0.320 nan 8.360 nan 0.000 0.458 32 L N 1.675 122.861 121.223 -0.062 0.000 2.127 32 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 32 L C 1.953 178.759 176.870 -0.106 0.000 1.089 32 L CA 1.810 56.612 54.840 -0.063 0.000 0.757 32 L CB -0.284 41.789 42.059 0.024 0.000 0.899 32 L HN -0.066 nan 8.230 nan 0.000 0.434 33 K N -0.993 119.317 120.400 -0.150 0.000 2.025 33 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 33 K C 2.152 178.575 176.600 -0.295 0.000 1.049 33 K CA 1.565 57.661 56.287 -0.319 0.000 0.933 33 K CB -0.122 32.159 32.500 -0.365 0.000 0.714 33 K HN 0.529 nan 8.250 nan 0.000 0.438 34 Q N 1.004 120.708 119.800 -0.161 0.000 2.084 34 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 34 Q C 2.204 178.176 176.000 -0.046 0.000 0.978 34 Q CA 1.270 57.032 55.803 -0.069 0.000 0.844 34 Q CB -0.097 28.654 28.738 0.022 0.000 0.898 34 Q HN 0.381 nan 8.270 nan 0.000 0.426 35 L N 0.388 121.515 121.223 -0.161 0.000 1.970 35 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 35 L C 2.338 179.105 176.870 -0.171 0.000 1.071 35 L CA 1.417 55.997 54.840 -0.433 0.000 0.751 35 L CB -0.267 41.261 42.059 -0.884 0.000 0.889 35 L HN 0.328 nan 8.230 nan 0.000 0.432 36 L N -1.005 120.173 121.223 -0.075 0.000 2.046 36 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 36 L C 2.480 179.404 176.870 0.090 0.000 1.077 36 L CA 1.649 56.519 54.840 0.051 0.000 0.747 36 L CB -1.377 40.774 42.059 0.154 0.000 0.896 36 L HN 0.283 nan 8.230 nan 0.000 0.432 37 T N -0.152 114.420 114.554 0.030 0.000 2.653 37 T HA -0.297 4.052 4.350 -0.000 0.000 0.268 37 T C 1.895 176.639 174.700 0.074 0.000 1.035 37 T CA 2.180 64.320 62.100 0.067 0.000 1.154 37 T CB -0.168 68.671 68.868 -0.047 0.000 0.862 37 T HN 0.313 nan 8.240 nan 0.000 0.441 38 K N 0.630 121.068 120.400 0.063 0.000 2.029 38 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 38 K C 2.182 178.838 176.600 0.094 0.000 1.042 38 K CA 0.824 57.164 56.287 0.089 0.000 0.949 38 K CB 0.096 32.671 32.500 0.125 0.000 0.740 38 K HN 0.000 nan 8.250 nan 0.000 0.442 39 E N 0.449 120.703 120.200 0.090 0.000 2.472 39 E HA -0.063 4.286 4.350 -0.000 0.000 0.200 39 E C 0.711 177.359 176.600 0.079 0.000 1.046 39 E CA 0.693 57.150 56.400 0.095 0.000 0.871 39 E CB 0.325 30.079 29.700 0.091 0.000 0.806 39 E HN 0.393 nan 8.360 nan 0.000 0.533 40 L N -0.416 120.852 121.223 0.075 0.000 3.366 40 L HA 0.308 4.648 4.340 -0.000 0.000 0.304 40 L C 1.500 178.414 176.870 0.072 0.000 1.292 40 L CA -0.137 54.741 54.840 0.064 0.000 1.012 40 L CB 0.399 42.491 42.059 0.056 0.000 1.414 40 L HN -0.071 nan 8.230 nan 0.000 0.603 41 A N 0.646 123.512 122.820 0.077 0.000 1.927 41 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 41 A C 1.884 179.508 177.584 0.066 0.000 1.185 41 A CA 2.073 54.156 52.037 0.077 0.000 0.639 41 A CB -0.255 18.788 19.000 0.072 0.000 0.820 41 A HN 0.560 nan 8.150 nan 0.000 0.451 42 N N -1.088 117.651 118.700 0.065 0.000 2.305 42 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 42 N C 1.741 177.285 175.510 0.057 0.000 1.019 42 N CA 1.582 54.671 53.050 0.065 0.000 0.869 42 N CB -0.779 37.762 38.487 0.090 0.000 1.000 42 N HN 0.435 nan 8.380 nan 0.000 0.431 43 T N 2.846 117.430 114.554 0.050 0.000 2.624 43 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 43 T C 2.158 176.868 174.700 0.016 0.000 1.041 43 T CA 0.996 63.115 62.100 0.032 0.000 1.159 43 T CB -0.347 68.528 68.868 0.012 0.000 0.863 43 T HN 0.146 nan 8.240 nan 0.000 0.434 44 I N 1.574 122.155 120.570 0.019 0.000 2.151 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 44 I C 3.035 179.151 176.117 -0.001 0.000 1.080 44 I CA 1.891 63.192 61.300 0.001 0.000 1.339 44 I CB -0.468 37.555 38.000 0.039 0.000 1.039 44 I HN 0.279 nan 8.210 nan 0.000 0.409 45 K N 0.064 120.476 120.400 0.019 0.000 2.520 45 K HA -0.126 4.194 4.320 -0.000 0.000 0.197 45 K C 1.095 177.702 176.600 0.012 0.000 1.043 45 K CA 1.551 57.847 56.287 0.016 0.000 0.944 45 K CB -1.100 31.415 32.500 0.024 0.000 0.770 45 K HN 0.396 nan 8.250 nan 0.000 0.480 46 N N -0.068 118.643 118.700 0.018 0.000 2.455 46 N HA 0.366 5.106 4.740 -0.000 0.000 0.258 46 N C -0.825 174.700 175.510 0.025 0.000 1.158 46 N CA -0.037 53.031 53.050 0.030 0.000 0.893 46 N CB -0.182 38.344 38.487 0.065 0.000 1.173 46 N HN 0.538 nan 8.380 nan 0.000 0.503 51 A N 0.550 123.323 122.820 -0.078 0.000 2.524 51 A HA 0.508 4.828 4.320 -0.000 0.000 0.267 51 A C 1.624 179.143 177.584 -0.108 0.000 0.881 51 A CA 0.784 52.765 52.037 -0.094 0.000 1.077 51 A CB -0.510 18.453 19.000 -0.063 0.000 1.220 51 A HN 0.561 nan 8.150 nan 0.000 0.488 52 V N -0.014 119.830 119.914 -0.118 0.000 2.252 52 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 52 V C 3.003 178.981 176.094 -0.194 0.000 1.056 52 V CA 2.707 64.927 62.300 -0.133 0.000 1.022 52 V CB -1.813 29.928 31.823 -0.137 0.000 0.641 52 V HN 0.730 nan 8.190 nan 0.000 0.445 53 I N 0.972 121.376 120.570 -0.277 0.000 2.118 53 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 53 I C 2.292 178.101 176.117 -0.512 0.000 1.070 53 I CA 3.060 64.047 61.300 -0.521 0.000 1.327 53 I CB -1.577 36.038 38.000 -0.642 0.000 1.034 53 I HN 0.413 nan 8.210 nan 0.000 0.405 54 D N 0.524 120.748 120.400 -0.294 0.000 2.149 54 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 54 D C 2.322 178.580 176.300 -0.070 0.000 1.001 54 D CA 2.214 56.132 54.000 -0.137 0.000 0.849 54 D CB -0.475 40.283 40.800 -0.070 0.000 0.939 54 D HN 0.769 nan 8.370 nan 0.000 0.449 55 E N 0.865 121.013 120.200 -0.088 0.000 2.028 55 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 55 E C 2.141 178.729 176.600 -0.020 0.000 0.988 55 E CA 1.218 57.590 56.400 -0.045 0.000 0.799 55 E CB -0.910 28.758 29.700 -0.054 0.000 0.755 55 E HN 0.331 nan 8.360 nan 0.000 0.447 56 I N -0.339 120.197 120.570 -0.057 0.000 2.053 56 I HA -0.240 3.930 4.170 -0.000 0.000 0.236 56 I C 2.582 178.808 176.117 0.182 0.000 1.038 56 I CA 1.848 63.158 61.300 0.018 0.000 1.304 56 I CB -0.726 37.249 38.000 -0.041 0.000 1.023 56 I HN 0.192 nan 8.210 nan 0.000 0.395 57 F N 1.498 121.438 119.950 -0.018 0.000 2.269 57 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 57 F C 3.131 178.927 175.800 -0.007 0.000 1.082 57 F CA 1.441 59.435 58.000 -0.011 0.000 1.360 57 F CB -1.778 37.217 39.000 -0.008 0.000 1.041 57 F HN 0.273 nan 8.300 nan 0.000 0.512 58 Q N 0.501 120.406 119.800 0.174 0.000 2.123 58 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 58 Q C 2.619 178.662 176.000 0.071 0.000 0.966 58 Q CA 1.385 57.245 55.803 0.095 0.000 0.845 58 Q CB -1.802 26.969 28.738 0.054 0.000 0.907 58 Q HN 0.421 nan 8.270 nan 0.000 0.439 59 G N 0.536 109.377 108.800 0.069 0.000 2.450 59 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 59 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 59 G C 1.596 176.527 174.900 0.051 0.000 1.130 59 G CA 1.088 46.218 45.100 0.050 0.000 0.760 59 G HN 0.519 nan 8.290 nan 0.000 0.557 60 L N -0.290 120.975 121.223 0.070 0.000 2.341 60 L HA 0.137 4.477 4.340 -0.000 0.000 0.214 60 L C 1.958 178.839 176.870 0.017 0.000 1.115 60 L CA 0.563 55.426 54.840 0.039 0.000 0.820 60 L CB 0.025 42.100 42.059 0.027 0.000 0.944 60 L HN 0.025 nan 8.230 nan 0.000 0.452 61 D N -0.324 120.092 120.400 0.026 0.000 2.394 61 D HA 0.088 4.728 4.640 -0.000 0.000 0.226 61 D C 2.177 178.486 176.300 0.014 0.000 0.990 61 D CA 0.932 54.939 54.000 0.011 0.000 0.902 61 D CB 0.215 41.023 40.800 0.014 0.000 1.038 61 D HN 0.108 nan 8.370 nan 0.000 0.499 62 A N 1.530 124.363 122.820 0.022 0.000 1.852 62 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 62 A C 1.218 178.810 177.584 0.014 0.000 1.215 62 A CA 1.401 53.448 52.037 0.018 0.000 0.641 62 A CB -0.704 18.308 19.000 0.020 0.000 0.838 62 A HN 0.274 nan 8.150 nan 0.000 0.450 63 N N 0.719 119.428 118.700 0.015 0.000 2.994 63 N HA 0.097 4.837 4.740 -0.000 0.000 0.306 63 N C 0.791 176.307 175.510 0.010 0.000 1.348 63 N CA 0.527 53.585 53.050 0.013 0.000 1.109 63 N CB 0.451 38.947 38.487 0.015 0.000 1.415 63 N HN 0.817 nan 8.380 nan 0.000 0.529 64 Q N -0.433 119.370 119.800 0.005 0.000 2.368 64 Q HA -0.116 4.224 4.340 -0.000 0.000 0.210 64 Q C 0.174 176.173 176.000 -0.001 0.000 0.982 64 Q CA 1.238 57.040 55.803 -0.002 0.000 0.884 64 Q CB 0.049 28.782 28.738 -0.009 0.000 0.933 64 Q HN 0.085 nan 8.270 nan 0.000 0.460 65 D N 0.899 121.301 120.400 0.003 0.000 2.340 65 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 65 D C -0.002 176.303 176.300 0.009 0.000 1.039 65 D CA 0.868 54.871 54.000 0.004 0.000 0.866 65 D CB 0.148 40.951 40.800 0.004 0.000 0.913 65 D HN 0.572 nan 8.370 nan 0.000 0.523 66 E N 1.052 121.260 120.200 0.012 0.000 2.283 66 E HA 0.200 4.550 4.350 -0.000 0.000 0.278 66 E C 0.194 176.808 176.600 0.023 0.000 1.027 66 E CA -0.600 55.811 56.400 0.017 0.000 0.843 66 E CB 0.526 30.237 29.700 0.019 0.000 1.062 66 E HN -0.091 nan 8.360 nan 0.000 0.401 67 Q N 0.543 120.360 119.800 0.028 0.000 2.288 67 Q HA 0.431 4.771 4.340 -0.000 0.000 0.258 67 Q C -0.028 176.004 176.000 0.053 0.000 0.957 67 Q CA -0.325 55.499 55.803 0.036 0.000 0.919 67 Q CB 1.209 29.968 28.738 0.036 0.000 1.185 67 Q HN 0.679 nan 8.270 nan 0.000 0.408 68 V N 0.814 120.772 119.914 0.073 0.000 2.769 68 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 68 V C -0.699 175.497 176.094 0.170 0.000 1.061 68 V CA -0.864 61.496 62.300 0.100 0.000 0.931 68 V CB 2.103 33.983 31.823 0.097 0.000 1.010 68 V HN 0.795 nan 8.190 nan 0.000 0.433 69 D N 2.935 123.422 120.400 0.146 0.000 2.549 69 D HA 0.255 4.895 4.640 -0.000 0.000 0.270 69 D C 0.800 177.087 176.300 -0.022 0.000 1.181 69 D CA -0.637 53.464 54.000 0.168 0.000 1.070 69 D CB 0.618 41.486 40.800 0.115 0.000 1.154 69 D HN 0.455 nan 8.370 nan 0.000 0.602 70 F N -0.211 119.448 119.950 -0.485 0.000 2.154 70 F HA -0.211 4.315 4.527 -0.000 0.000 0.301 70 F C 2.307 177.968 175.800 -0.231 0.000 1.087 70 F CA 1.691 59.214 58.000 -0.794 0.000 1.274 70 F CB 0.036 38.568 39.000 -0.780 0.000 1.009 70 F HN 0.319 nan 8.300 nan 0.000 0.485 71 Q N -0.150 119.665 119.800 0.025 0.000 2.030 71 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 71 Q C 2.197 178.137 176.000 -0.100 0.000 0.986 71 Q CA 2.142 57.938 55.803 -0.011 0.000 0.843 71 Q CB -0.284 28.473 28.738 0.031 0.000 0.904 71 Q HN 0.501 nan 8.270 nan 0.000 0.420 72 E N 0.087 120.255 120.200 -0.053 0.000 2.150 72 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 72 E C 1.623 178.183 176.600 -0.066 0.000 0.985 72 E CA 1.072 57.448 56.400 -0.040 0.000 0.814 72 E CB -0.389 29.320 29.700 0.014 0.000 0.752 72 E HN 0.370 nan 8.360 nan 0.000 0.466 73 F N 0.235 120.038 119.950 -0.246 0.000 2.113 73 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 73 F C 1.929 177.525 175.800 -0.339 0.000 1.103 73 F CA 1.242 59.086 58.000 -0.261 0.000 1.248 73 F CB -0.458 38.376 39.000 -0.277 0.000 0.999 73 F HN 0.161 nan 8.300 nan 0.000 0.475 74 I N 0.439 120.517 120.570 -0.820 0.000 2.394 74 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 74 I C 2.686 178.498 176.117 -0.509 0.000 1.136 74 I CA 1.609 62.354 61.300 -0.926 0.000 1.425 74 I CB -0.933 36.633 38.000 -0.723 0.000 1.079 74 I HN 0.414 nan 8.210 nan 0.000 0.425 75 S N 0.240 115.745 115.700 -0.326 0.000 2.348 75 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 75 S C 2.155 176.635 174.600 -0.199 0.000 1.033 75 S CA 1.634 59.714 58.200 -0.200 0.000 1.010 75 S CB -0.692 62.432 63.200 -0.127 0.000 0.891 75 S HN 0.469 nan 8.310 nan 0.000 0.442 76 L N 1.127 122.229 121.223 -0.203 0.000 2.042 76 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 76 L C 2.705 179.455 176.870 -0.201 0.000 1.076 76 L CA 1.276 56.023 54.840 -0.155 0.000 0.749 76 L CB -0.662 41.346 42.059 -0.085 0.000 0.893 76 L HN 0.240 nan 8.230 nan 0.000 0.432 77 V N -0.075 119.630 119.914 -0.347 0.000 2.287 77 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 77 V C 2.731 178.688 176.094 -0.228 0.000 1.053 77 V CA 1.937 64.033 62.300 -0.341 0.000 1.027 77 V CB -0.984 30.476 31.823 -0.605 0.000 0.646 77 V HN 0.518 nan 8.190 nan 0.000 0.447 78 A N -0.203 122.483 122.820 -0.224 0.000 1.877 78 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 78 A C 2.194 179.714 177.584 -0.106 0.000 1.186 78 A CA 2.014 53.977 52.037 -0.124 0.000 0.620 78 A CB -0.589 18.349 19.000 -0.104 0.000 0.822 78 A HN 0.484 nan 8.150 nan 0.000 0.443 79 I N -0.121 120.376 120.570 -0.122 0.000 2.113 79 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 79 I C 3.000 179.023 176.117 -0.157 0.000 1.064 79 I CA 1.361 62.587 61.300 -0.123 0.000 1.320 79 I CB -0.392 37.545 38.000 -0.105 0.000 1.028 79 I HN 0.387 nan 8.210 nan 0.000 0.406 80 A N 0.300 123.031 122.820 -0.148 0.000 1.948 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 80 A C 2.332 179.804 177.584 -0.187 0.000 1.177 80 A CA 1.652 53.598 52.037 -0.152 0.000 0.636 80 A CB -0.810 18.124 19.000 -0.110 0.000 0.815 80 A HN 0.468 nan 8.150 nan 0.000 0.449 81 L N -1.271 119.834 121.223 -0.197 0.000 2.240 81 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 81 L C 3.186 179.665 176.870 -0.653 0.000 1.106 81 L CA 1.237 55.922 54.840 -0.258 0.000 0.793 81 L CB -0.424 41.587 42.059 -0.081 0.000 0.927 81 L HN 0.539 nan 8.230 nan 0.000 0.446 82 K N 0.216 120.247 120.400 -0.616 0.000 2.103 82 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 82 K C 2.010 178.210 176.600 -0.666 0.000 1.048 82 K CA 1.589 57.377 56.287 -0.832 0.000 0.930 82 K CB -1.114 31.192 32.500 -0.325 0.000 0.716 82 K HN 0.488 nan 8.250 nan 0.000 0.444 83 A N 0.507 123.082 122.820 -0.409 0.000 1.970 83 A HA 0.444 4.764 4.320 -0.000 0.000 0.216 83 A C 2.618 180.084 177.584 -0.196 0.000 1.170 83 A CA 1.395 53.266 52.037 -0.277 0.000 0.645 83 A CB -0.416 18.468 19.000 -0.194 0.000 0.816 83 A HN 0.915 nan 8.150 nan 0.000 0.447 84 A N -1.912 120.779 122.820 -0.215 0.000 2.235 84 A HA 0.194 4.514 4.320 -0.000 0.000 0.208 84 A C 0.789 178.350 177.584 -0.038 0.000 1.172 84 A CA 0.913 52.901 52.037 -0.081 0.000 0.786 84 A CB -0.806 18.151 19.000 -0.071 0.000 0.804 84 A HN 0.725 nan 8.150 nan 0.000 0.479 85 H N -3.973 114.872 119.070 -0.375 0.000 2.861 85 H HA -0.268 4.288 4.556 -0.000 0.000 0.289 85 H C -0.296 174.758 175.328 -0.457 0.000 1.176 85 H CA 1.197 57.004 56.048 -0.401 0.000 1.146 85 H CB -2.473 27.193 29.762 -0.159 0.000 1.330 85 H HN 0.729 nan 8.280 nan 0.000 0.379 86 Y N -3.541 116.669 120.300 -0.151 0.000 4.272 86 Y HA -0.307 4.243 4.550 -0.000 0.000 0.232 86 Y C 0.414 176.203 175.900 -0.186 0.000 1.149 86 Y CA 0.943 58.941 58.100 -0.171 0.000 1.961 86 Y CB -2.231 36.128 38.460 -0.168 0.000 1.611 86 Y HN 0.515 nan 8.280 nan 0.000 0.682 87 H N 0.381 119.492 119.070 0.070 0.000 2.488 87 H HA 0.542 5.098 4.556 -0.000 0.000 0.322 87 H C 1.147 176.488 175.328 0.021 0.000 1.078 87 H CA 0.133 56.215 56.048 0.056 0.000 1.260 87 H CB 1.720 31.516 29.762 0.056 0.000 1.425 87 H HN 0.296 nan 8.280 nan 0.000 0.471 88 T N -0.774 113.855 114.554 0.126 0.000 3.145 88 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 88 T C 0.301 175.035 174.700 0.056 0.000 1.003 88 T CA -0.171 61.953 62.100 0.040 0.000 0.901 88 T CB -0.035 68.807 68.868 -0.043 0.000 1.112 88 T HN 0.553 nan 8.240 nan 0.000 0.535 89 H N 0.000 119.108 119.070 0.063 0.000 2.539 89 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 89 H CA 0.000 56.067 56.048 0.032 0.000 1.023 89 H CB 0.000 29.776 29.762 0.024 0.000 1.292 89 H HN 0.000 nan 8.280 nan 0.000 0.496