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 1j2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEEcDcGSPS NPccDAATcK LRPGAQcADG LccDQcRFKK KRTIcRIARG DATA SEQUENCE DFPDDRcTGQ SADcPRWN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 E N 0.248 120.449 120.200 0.002 0.000 2.234 2 E HA 0.277 4.627 4.350 0.000 0.000 0.266 2 E C -0.920 175.682 176.600 0.003 0.000 0.877 2 E CA -0.714 55.688 56.400 0.002 0.000 0.758 2 E CB 2.770 32.471 29.700 0.001 0.000 1.170 2 E HN 0.632 nan 8.360 nan 0.000 0.415 3 E N 2.318 122.520 120.200 0.003 0.000 1.856 3 E HA 0.170 4.520 4.350 0.000 0.000 0.263 3 E C -0.683 175.920 176.600 0.005 0.000 1.137 3 E CA -0.302 56.101 56.400 0.004 0.000 1.007 3 E CB -0.007 29.696 29.700 0.005 0.000 1.117 3 E HN 0.402 nan 8.360 nan 0.000 0.438 4 c N 3.087 121.690 118.600 0.004 0.000 2.644 4 c HA 0.074 4.645 4.570 0.000 0.000 0.417 4 c C 1.414 175.507 174.090 0.005 0.000 1.304 4 c CA -0.723 55.608 56.329 0.003 0.000 2.035 4 c CB 0.364 42.875 42.510 0.002 0.000 2.673 4 c HN 0.724 nan 8.230 nan 0.000 0.602 5 D N 0.122 120.525 120.400 0.004 0.000 2.305 5 D HA 0.052 4.692 4.640 0.000 0.000 0.206 5 D C 0.256 176.559 176.300 0.005 0.000 0.974 5 D CA 0.777 54.781 54.000 0.006 0.000 0.871 5 D CB 0.215 41.017 40.800 0.003 0.000 0.947 5 D HN 0.558 nan 8.370 nan 0.000 0.516 6 c N 0.123 118.724 118.600 0.002 0.000 2.417 6 c HA 0.568 5.138 4.570 0.000 0.000 0.324 6 c C 1.916 176.007 174.090 0.003 0.000 1.240 6 c CA -0.867 55.463 56.329 0.001 0.000 1.632 6 c CB 1.487 43.995 42.510 -0.002 0.000 2.241 6 c HN 0.296 nan 8.230 nan 0.000 0.499 7 G N 1.258 110.060 108.800 0.004 0.000 2.408 7 G HA2 0.046 4.006 3.960 0.000 0.000 0.215 7 G HA3 0.046 4.006 3.960 0.000 0.000 0.215 7 G C 0.662 175.564 174.900 0.002 0.000 1.156 7 G CA 0.738 45.840 45.100 0.004 0.000 0.793 7 G HN 0.675 nan 8.290 nan 0.000 0.535 8 S N -0.181 115.520 115.700 0.001 0.000 2.472 8 S HA 0.539 5.009 4.470 0.000 0.000 0.303 8 S C -1.840 172.759 174.600 -0.001 0.000 1.099 8 S CA -1.395 56.806 58.200 0.001 0.000 1.077 8 S CB 2.064 65.265 63.200 0.001 0.000 1.031 8 S HN -0.098 nan 8.310 nan 0.000 0.487 9 P HA -0.041 nan 4.420 nan 0.000 0.225 9 P C 1.142 178.440 177.300 -0.003 0.000 1.148 9 P CA 0.733 63.831 63.100 -0.002 0.000 0.779 9 P CB 0.063 31.762 31.700 -0.001 0.000 0.780 10 S N -2.541 113.157 115.700 -0.002 0.000 2.496 10 S HA -0.012 4.458 4.470 0.000 0.000 0.224 10 S C 1.144 175.741 174.600 -0.004 0.000 0.996 10 S CA -0.163 58.035 58.200 -0.003 0.000 0.927 10 S CB -0.990 62.209 63.200 -0.002 0.000 0.774 10 S HN 0.024 nan 8.310 nan 0.000 0.524 11 N N 4.159 122.857 118.700 -0.004 0.000 2.434 11 N HA 0.094 4.834 4.740 0.000 0.000 0.268 11 N C -1.466 174.039 175.510 -0.009 0.000 1.256 11 N CA -1.248 51.799 53.050 -0.006 0.000 0.914 11 N CB 1.175 39.659 38.487 -0.005 0.000 1.088 11 N HN 0.203 nan 8.380 nan 0.000 0.478 12 P HA -0.007 nan 4.420 nan 0.000 0.230 12 P C 0.826 178.115 177.300 -0.018 0.000 1.158 12 P CA 0.447 63.539 63.100 -0.013 0.000 0.769 12 P CB 0.080 31.772 31.700 -0.013 0.000 0.807 13 c N -0.768 117.819 118.600 -0.020 0.000 2.456 13 c HA 0.068 4.638 4.570 0.000 0.000 0.279 13 c C 1.635 175.710 174.090 -0.026 0.000 1.427 13 c CA 0.012 56.324 56.329 -0.029 0.000 1.778 13 c CB -1.592 40.899 42.510 -0.032 0.000 1.842 13 c HN 0.268 nan 8.230 nan 0.000 0.531 14 c N 0.902 119.491 118.600 -0.018 0.000 2.470 14 c HA 0.400 4.970 4.570 0.000 0.000 0.341 14 c C 0.054 174.136 174.090 -0.013 0.000 1.190 14 c CA -0.721 55.599 56.329 -0.015 0.000 1.904 14 c CB 0.947 43.451 42.510 -0.010 0.000 2.354 14 c HN 0.445 nan 8.230 nan 0.000 0.509 15 D N 0.947 121.341 120.400 -0.012 0.000 2.343 15 D HA 0.229 4.869 4.640 0.000 0.000 0.255 15 D C 0.902 177.198 176.300 -0.007 0.000 1.187 15 D CA 0.138 54.132 54.000 -0.010 0.000 0.875 15 D CB 1.521 42.316 40.800 -0.009 0.000 1.136 15 D HN 0.679 nan 8.370 nan 0.000 0.469 16 A N 4.215 127.031 122.820 -0.007 0.000 1.948 16 A HA -0.167 4.153 4.320 0.000 0.000 0.220 16 A C 2.051 179.633 177.584 -0.004 0.000 1.177 16 A CA 2.145 54.179 52.037 -0.005 0.000 0.636 16 A CB -0.427 18.570 19.000 -0.005 0.000 0.815 16 A HN 0.670 nan 8.150 nan 0.000 0.449 17 A N -0.876 121.941 122.820 -0.004 0.000 1.930 17 A HA 0.010 4.330 4.320 0.000 0.000 0.215 17 A C 2.353 179.936 177.584 -0.003 0.000 1.176 17 A CA 2.224 54.259 52.037 -0.003 0.000 0.632 17 A CB -0.883 18.115 19.000 -0.003 0.000 0.819 17 A HN 0.785 nan 8.150 nan 0.000 0.445 18 T N -4.965 109.586 114.554 -0.003 0.000 3.037 18 T HA 0.046 4.396 4.350 0.000 0.000 0.252 18 T C 1.230 175.928 174.700 -0.002 0.000 1.073 18 T CA 1.212 63.310 62.100 -0.003 0.000 1.091 18 T CB -1.016 67.850 68.868 -0.003 0.000 0.935 18 T HN 1.802 nan 8.240 nan 0.000 0.488 19 c N 0.535 119.133 118.600 -0.003 0.000 4.392 19 c HA -0.125 4.445 4.570 0.000 0.000 0.280 19 c C 0.039 174.127 174.090 -0.003 0.000 1.381 19 c CA -0.016 56.312 56.329 -0.003 0.000 1.871 19 c CB -2.977 39.532 42.510 -0.001 0.000 1.323 19 c HN 0.720 nan 8.230 nan 0.000 0.772 20 K N 0.115 120.512 120.400 -0.004 0.000 2.295 20 K HA 0.778 5.098 4.320 0.000 0.000 0.239 20 K C 0.352 176.946 176.600 -0.009 0.000 0.991 20 K CA -0.918 55.367 56.287 -0.004 0.000 0.845 20 K CB 0.985 33.484 32.500 -0.002 0.000 1.197 20 K HN 0.390 nan 8.250 nan 0.000 0.441 21 L N 3.171 124.387 121.223 -0.012 0.000 2.615 21 L HA -0.069 4.271 4.340 0.000 0.000 0.284 21 L C 0.834 177.690 176.870 -0.023 0.000 1.237 21 L CA 0.264 55.091 54.840 -0.022 0.000 0.905 21 L CB -0.380 41.661 42.059 -0.030 0.000 1.149 21 L HN 0.612 nan 8.230 nan 0.000 0.499 22 R N 3.835 124.319 120.500 -0.027 0.000 2.583 22 R HA 0.507 4.847 4.340 0.000 0.000 0.268 22 R C -2.551 173.731 176.300 -0.030 0.000 1.101 22 R CA -1.824 54.261 56.100 -0.024 0.000 1.180 22 R CB -0.405 29.882 30.300 -0.022 0.000 1.128 22 R HN 0.254 nan 8.270 nan 0.000 0.568 23 P HA 0.032 nan 4.420 nan 0.000 0.264 23 P C 0.351 177.630 177.300 -0.035 0.000 1.193 23 P CA 1.432 64.516 63.100 -0.026 0.000 0.763 23 P CB 0.834 32.523 31.700 -0.019 0.000 0.810 24 G N 1.957 110.731 108.800 -0.044 0.000 2.234 24 G HA2 -0.164 3.796 3.960 0.000 0.000 0.235 24 G HA3 -0.164 3.796 3.960 0.000 0.000 0.235 24 G C 0.337 175.187 174.900 -0.084 0.000 0.997 24 G CA -0.033 45.035 45.100 -0.054 0.000 0.623 24 G HN 0.853 nan 8.290 nan 0.000 0.514 25 A N 0.068 122.834 122.820 -0.089 0.000 2.301 25 A HA 0.756 5.076 4.320 0.000 0.000 0.298 25 A C 0.911 178.385 177.584 -0.184 0.000 1.185 25 A CA 0.565 52.528 52.037 -0.123 0.000 0.830 25 A CB 0.672 19.619 19.000 -0.087 0.000 1.112 25 A HN 0.413 nan 8.150 nan 0.000 0.508 26 Q N 0.396 120.000 119.800 -0.327 0.000 2.392 26 Q HA 0.165 4.505 4.340 0.000 0.000 0.219 26 Q C 0.201 175.918 176.000 -0.471 0.000 0.895 26 Q CA 0.780 56.245 55.803 -0.565 0.000 0.929 26 Q CB 0.395 28.384 28.738 -1.247 0.000 1.077 26 Q HN 0.970 nan 8.270 nan 0.000 0.532 27 c N -4.319 114.103 118.600 -0.297 0.000 3.321 27 c HA 0.872 5.442 4.570 0.000 0.000 0.329 27 c C 0.271 174.327 174.090 -0.058 0.000 1.394 27 c CA -0.532 55.738 56.329 -0.099 0.000 1.291 27 c CB 1.159 43.670 42.510 0.001 0.000 1.606 27 c HN 0.110 nan 8.230 nan 0.000 0.463 28 A N 0.046 122.861 122.820 -0.010 0.000 2.427 28 A HA 0.623 4.943 4.320 0.000 0.000 0.225 28 A C 0.014 177.602 177.584 0.007 0.000 1.257 28 A CA 0.984 53.016 52.037 -0.008 0.000 0.985 28 A CB -0.149 18.848 19.000 -0.005 0.000 1.136 28 A HN 1.192 nan 8.150 nan 0.000 0.538 29 D N -3.928 116.486 120.400 0.024 0.000 2.713 29 D HA 0.539 5.179 4.640 0.000 0.000 0.306 29 D C -0.078 176.251 176.300 0.048 0.000 1.299 29 D CA 0.010 54.028 54.000 0.030 0.000 0.823 29 D CB 0.328 41.142 40.800 0.023 0.000 1.353 29 D HN 1.265 nan 8.370 nan 0.000 0.447 30 G N -1.346 107.480 108.800 0.043 0.000 2.576 30 G HA2 -0.018 3.942 3.960 0.000 0.000 0.686 30 G HA3 -0.018 3.942 3.960 0.000 0.000 0.686 30 G C 0.167 175.096 174.900 0.049 0.000 1.242 30 G CA -0.421 44.709 45.100 0.050 0.000 0.819 30 G HN 0.623 nan 8.290 nan 0.000 0.655 31 L N -0.499 120.749 121.223 0.042 0.000 2.187 31 L HA -0.067 4.273 4.340 0.000 0.000 0.213 31 L C 2.212 179.111 176.870 0.048 0.000 1.100 31 L CA 1.644 56.507 54.840 0.038 0.000 0.765 31 L CB -0.136 41.942 42.059 0.031 0.000 0.904 31 L HN 0.604 nan 8.230 nan 0.000 0.437 32 c N -1.137 117.501 118.600 0.063 0.000 2.563 32 c HA 0.286 4.856 4.570 0.000 0.000 0.307 32 c C 0.690 174.862 174.090 0.137 0.000 1.371 32 c CA -1.129 55.250 56.329 0.083 0.000 1.772 32 c CB -0.982 41.565 42.510 0.062 0.000 2.283 32 c HN 0.504 nan 8.230 nan 0.000 0.570 33 c N 1.621 120.286 118.600 0.108 0.000 2.408 33 c HA 0.695 5.265 4.570 0.000 0.000 0.321 33 c C -1.223 172.899 174.090 0.052 0.000 1.245 33 c CA -0.097 56.293 56.329 0.101 0.000 1.523 33 c CB 0.392 42.952 42.510 0.084 0.000 2.178 33 c HN 0.647 nan 8.230 nan 0.000 0.488 34 D N 3.058 123.479 120.400 0.035 0.000 2.855 34 D HA 0.349 4.989 4.640 0.000 0.000 0.241 34 D C -0.437 175.862 176.300 -0.002 0.000 1.277 34 D CA 0.105 54.115 54.000 0.018 0.000 0.918 34 D CB 1.183 41.998 40.800 0.026 0.000 1.462 34 D HN 0.726 nan 8.370 nan 0.000 0.559 35 Q N 2.464 122.260 119.800 -0.008 0.000 2.475 35 Q HA -0.244 4.096 4.340 0.000 0.000 0.280 35 Q C 0.114 176.091 176.000 -0.039 0.000 1.234 35 Q CA 0.715 56.507 55.803 -0.018 0.000 0.873 35 Q CB -2.189 26.541 28.738 -0.014 0.000 1.256 35 Q HN 0.833 nan 8.270 nan 0.000 0.475 36 c N -2.051 116.521 118.600 -0.047 0.000 4.400 36 c HA -0.208 4.362 4.570 0.000 0.000 0.275 36 c C 0.462 174.460 174.090 -0.153 0.000 1.391 36 c CA 0.838 57.117 56.329 -0.084 0.000 1.816 36 c CB -1.689 40.775 42.510 -0.075 0.000 1.404 36 c HN 0.464 nan 8.230 nan 0.000 0.754 37 R N -0.459 119.964 120.500 -0.128 0.000 2.803 37 R HA 0.670 5.010 4.340 0.000 0.000 0.276 37 R C -0.380 175.866 176.300 -0.091 0.000 0.978 37 R CA -0.809 55.180 56.100 -0.185 0.000 0.939 37 R CB 0.510 30.758 30.300 -0.087 0.000 1.179 37 R HN 0.150 nan 8.270 nan 0.000 0.472 38 F N 1.761 121.715 119.950 0.006 0.000 2.529 38 F HA 0.166 4.693 4.527 -0.000 0.000 0.365 38 F C 1.481 177.285 175.800 0.008 0.000 1.102 38 F CA 0.135 58.139 58.000 0.007 0.000 1.271 38 F CB 0.193 39.197 39.000 0.007 0.000 1.120 38 F HN 0.030 nan 8.300 nan 0.000 0.579 39 K N 2.278 122.801 120.400 0.206 0.000 2.258 39 K HA 0.090 4.410 4.320 0.000 0.000 0.264 39 K C 0.237 176.897 176.600 0.101 0.000 1.007 39 K CA -0.725 55.630 56.287 0.114 0.000 0.941 39 K CB 0.688 33.236 32.500 0.081 0.000 0.966 39 K HN 0.524 nan 8.250 nan 0.000 0.480 40 K N 2.332 122.774 120.400 0.070 0.000 2.485 40 K HA -0.088 4.232 4.320 0.000 0.000 0.277 40 K C -0.003 176.623 176.600 0.043 0.000 0.990 40 K CA 0.232 56.552 56.287 0.055 0.000 0.994 40 K CB 0.504 33.029 32.500 0.041 0.000 0.906 40 K HN 0.380 nan 8.250 nan 0.000 0.488 41 K N 2.880 123.301 120.400 0.035 0.000 2.527 41 K HA -0.141 4.179 4.320 0.000 0.000 0.278 41 K C -0.154 176.462 176.600 0.026 0.000 0.981 41 K CA 0.869 57.170 56.287 0.023 0.000 1.009 41 K CB 0.271 32.782 32.500 0.018 0.000 0.895 41 K HN 0.792 nan 8.250 nan 0.000 0.493 42 R N 0.194 120.710 120.500 0.027 0.000 3.728 42 R HA -0.136 4.204 4.340 0.000 0.000 0.478 42 R C -0.565 175.752 176.300 0.027 0.000 0.932 42 R CA 1.167 57.284 56.100 0.029 0.000 1.317 42 R CB -2.191 28.125 30.300 0.026 0.000 1.987 42 R HN 0.715 nan 8.270 nan 0.000 0.509 43 T N 2.487 117.058 114.554 0.028 0.000 2.871 43 T HA 0.187 4.537 4.350 0.000 0.000 0.296 43 T C 0.872 175.588 174.700 0.026 0.000 0.998 43 T CA 0.248 62.364 62.100 0.027 0.000 1.162 43 T CB 0.357 69.244 68.868 0.032 0.000 0.947 43 T HN 0.108 nan 8.240 nan 0.000 0.536 44 I N 4.030 124.613 120.570 0.021 0.000 2.587 44 I HA 0.038 4.208 4.170 0.000 0.000 0.284 44 I C 1.442 177.573 176.117 0.023 0.000 1.134 44 I CA -0.250 61.062 61.300 0.020 0.000 1.410 44 I CB 0.295 38.302 38.000 0.012 0.000 1.392 44 I HN 0.894 nan 8.210 nan 0.000 0.545 45 c N 3.809 122.425 118.600 0.027 0.000 3.559 45 c HA 0.442 5.013 4.570 0.000 0.000 0.314 45 c C 0.744 174.849 174.090 0.026 0.000 1.419 45 c CA -0.575 55.770 56.329 0.027 0.000 1.775 45 c CB -0.571 41.958 42.510 0.030 0.000 2.430 45 c HN 0.853 nan 8.230 nan 0.000 0.686 46 R N 0.818 121.334 120.500 0.027 0.000 2.536 46 R HA 0.528 4.868 4.340 0.000 0.000 0.269 46 R C -1.743 174.572 176.300 0.024 0.000 1.113 46 R CA -0.597 55.519 56.100 0.026 0.000 0.948 46 R CB 1.022 31.340 30.300 0.031 0.000 1.237 46 R HN 0.150 nan 8.270 nan 0.000 0.441 47 I N 3.773 124.355 120.570 0.021 0.000 2.312 47 I HA 0.272 4.442 4.170 0.000 0.000 0.291 47 I C 0.825 176.959 176.117 0.029 0.000 1.031 47 I CA -0.276 61.035 61.300 0.018 0.000 1.293 47 I CB 0.711 38.719 38.000 0.013 0.000 1.403 47 I HN 0.688 nan 8.210 nan 0.000 0.484 48 A N 8.236 131.079 122.820 0.038 0.000 2.407 48 A HA 0.411 4.731 4.320 0.000 0.000 0.248 48 A C 0.616 178.248 177.584 0.079 0.000 1.082 48 A CA -0.517 51.559 52.037 0.065 0.000 0.785 48 A CB 0.327 19.387 19.000 0.100 0.000 1.020 48 A HN 0.787 nan 8.150 nan 0.000 0.489 49 R N 1.785 122.338 120.500 0.089 0.000 2.441 49 R HA 0.592 4.932 4.340 0.000 0.000 0.284 49 R C 0.497 176.911 176.300 0.190 0.000 1.070 49 R CA 0.152 56.309 56.100 0.096 0.000 1.047 49 R CB 0.283 30.622 30.300 0.066 0.000 1.016 49 R HN 2.057 nan 8.270 nan 0.000 0.477 50 G N 1.757 110.641 108.800 0.140 0.000 2.760 50 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 50 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 50 G C -1.079 173.848 174.900 0.045 0.000 1.359 50 G CA -0.219 44.967 45.100 0.143 0.000 0.861 50 G HN 0.739 nan 8.290 nan 0.000 0.541 51 D N 0.874 121.164 120.400 -0.182 0.000 2.713 51 D HA 0.486 5.126 4.640 0.000 0.000 0.229 51 D C -0.124 175.812 176.300 -0.606 0.000 1.136 51 D CA 0.722 54.529 54.000 -0.321 0.000 1.010 51 D CB -0.379 40.231 40.800 -0.316 0.000 1.084 51 D HN 0.238 nan 8.370 nan 0.000 0.495 52 F N 0.280 120.159 119.950 -0.118 0.000 2.593 52 F HA 0.381 4.908 4.527 0.000 0.000 0.320 52 F C -1.880 173.748 175.800 -0.287 0.000 1.060 52 F CA -2.587 55.295 58.000 -0.197 0.000 0.940 52 F CB 1.073 40.024 39.000 -0.083 0.000 1.268 52 F HN -0.169 nan 8.300 nan 0.000 0.475 53 P HA 0.052 nan 4.420 nan 0.000 0.265 53 P C -0.911 176.278 177.300 -0.185 0.000 1.193 53 P CA 0.003 62.833 63.100 -0.450 0.000 0.765 53 P CB 0.416 31.449 31.700 -1.112 0.000 0.823 54 D N 2.027 122.362 120.400 -0.108 0.000 2.399 54 D HA 0.052 4.692 4.640 0.000 0.000 0.241 54 D C 0.055 176.361 176.300 0.011 0.000 1.133 54 D CA 0.345 54.330 54.000 -0.025 0.000 0.890 54 D CB 0.438 41.226 40.800 -0.020 0.000 1.201 54 D HN 0.316 nan 8.370 nan 0.000 0.432 55 D N 1.444 121.875 120.400 0.052 0.000 2.341 55 D HA 0.274 4.914 4.640 0.000 0.000 0.245 55 D C 0.379 176.715 176.300 0.061 0.000 1.106 55 D CA 0.087 54.138 54.000 0.085 0.000 0.905 55 D CB 1.168 42.017 40.800 0.081 0.000 1.202 55 D HN 0.151 nan 8.370 nan 0.000 0.426 56 R N 0.402 120.945 120.500 0.072 0.000 2.795 56 R HA 0.450 4.790 4.340 0.000 0.000 0.275 56 R C -0.694 175.630 176.300 0.040 0.000 0.981 56 R CA -0.747 55.384 56.100 0.051 0.000 0.917 56 R CB 1.514 31.845 30.300 0.052 0.000 1.202 56 R HN 0.403 nan 8.270 nan 0.000 0.469 57 c N 1.152 119.769 118.600 0.029 0.000 2.689 57 c HA 0.071 4.641 4.570 0.000 0.000 0.409 57 c C 2.247 176.339 174.090 0.002 0.000 1.293 57 c CA -0.135 56.203 56.329 0.014 0.000 2.136 57 c CB 0.664 43.189 42.510 0.025 0.000 2.719 57 c HN 0.956 nan 8.230 nan 0.000 0.644 58 T N -1.399 113.135 114.554 -0.032 0.000 3.051 58 T HA 0.276 4.626 4.350 0.000 0.000 0.255 58 T C 1.443 176.113 174.700 -0.049 0.000 1.085 58 T CA 1.098 63.171 62.100 -0.045 0.000 1.109 58 T CB -0.049 68.769 68.868 -0.083 0.000 0.921 58 T HN 1.712 nan 8.240 nan 0.000 0.488 59 G N 1.195 109.964 108.800 -0.052 0.000 2.195 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 59 G C 0.648 175.503 174.900 -0.076 0.000 0.984 59 G CA 0.395 45.490 45.100 -0.008 0.000 0.633 59 G HN 0.599 nan 8.290 nan 0.000 0.525 60 Q N -0.220 119.412 119.800 -0.281 0.000 2.149 60 Q HA 0.405 4.745 4.340 0.000 0.000 0.221 60 Q C 0.516 175.823 176.000 -1.154 0.000 0.807 60 Q CA 0.667 56.161 55.803 -0.516 0.000 1.000 60 Q CB 1.300 29.892 28.738 -0.243 0.000 1.157 60 Q HN 0.824 nan 8.270 nan 0.000 0.487 61 S N -1.825 113.204 115.700 -1.118 0.000 2.607 61 S HA 0.707 5.177 4.470 0.000 0.000 0.273 61 S C 0.014 174.374 174.600 -0.399 0.000 1.148 61 S CA -0.457 57.186 58.200 -0.928 0.000 0.833 61 S CB 1.527 64.504 63.200 -0.372 0.000 1.130 61 S HN 0.023 nan 8.310 nan 0.000 0.470 62 A N 0.278 123.102 122.820 0.007 0.000 2.220 62 A HA 0.332 4.652 4.320 0.000 0.000 0.211 62 A C 0.430 178.059 177.584 0.076 0.000 1.176 62 A CA 0.638 52.792 52.037 0.196 0.000 0.834 62 A CB -1.071 18.097 19.000 0.280 0.000 0.868 62 A HN 0.954 nan 8.150 nan 0.000 0.488 63 D N -1.926 118.484 120.400 0.018 0.000 2.348 63 D HA 0.343 4.983 4.640 0.000 0.000 0.249 63 D C -0.268 176.033 176.300 0.002 0.000 1.110 63 D CA -0.680 53.327 54.000 0.011 0.000 0.967 63 D CB 0.934 41.733 40.800 -0.003 0.000 1.139 63 D HN 0.021 nan 8.370 nan 0.000 0.466 64 c N 2.954 121.560 118.600 0.011 0.000 2.239 64 c HA 0.488 5.058 4.570 0.000 0.000 0.323 64 c C -2.270 171.829 174.090 0.014 0.000 1.205 64 c CA -1.673 54.666 56.329 0.015 0.000 1.584 64 c CB -0.601 41.923 42.510 0.024 0.000 2.201 64 c HN 0.547 nan 8.230 nan 0.000 0.475 65 P HA 0.157 nan 4.420 nan 0.000 0.269 65 P C -0.797 176.527 177.300 0.040 0.000 1.215 65 P CA 0.124 63.230 63.100 0.011 0.000 0.780 65 P CB 0.567 32.266 31.700 -0.002 0.000 0.898 66 R N 1.566 122.084 120.500 0.029 0.000 2.234 66 R HA 0.120 4.460 4.340 0.000 0.000 0.324 66 R C 0.035 176.387 176.300 0.086 0.000 1.054 66 R CA -0.500 55.635 56.100 0.058 0.000 0.912 66 R CB -0.020 30.290 30.300 0.016 0.000 1.030 66 R HN 0.641 nan 8.270 nan 0.000 0.455 67 W N 3.888 125.179 121.300 -0.015 0.000 2.314 67 W HA -0.117 4.543 4.660 -0.000 0.000 0.339 67 W C 0.136 176.649 176.519 -0.009 0.000 1.293 67 W CA 0.875 58.220 57.345 -0.001 0.000 1.288 67 W CB 0.223 29.698 29.460 0.025 0.000 1.186 67 W HN 0.564 nan 8.180 nan 0.000 0.566 68 N N 0.000 118.151 118.700 -0.914 0.000 0.000 68 N HA 0.000 4.740 4.740 0.000 0.000 0.000 68 N CA 0.000 52.542 53.050 -0.846 0.000 0.000 68 N CB 0.000 38.233 38.487 -0.424 0.000 0.000 68 N HN 0.000 nan 8.380 nan 0.000 0.000