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 3pyo_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.615 122.023 120.400 0.014 0.000 2.362 2 K HA 0.004 4.324 4.320 0.000 0.000 0.202 2 K C 1.734 178.340 176.600 0.010 0.000 1.045 2 K CA 1.278 57.573 56.287 0.014 0.000 0.936 2 K CB -0.681 31.830 32.500 0.019 0.000 0.747 2 K HN 0.505 nan 8.250 nan 0.000 0.467 3 L N 0.247 121.476 121.223 0.010 0.000 1.961 3 L HA -0.266 4.074 4.340 0.000 0.000 0.210 3 L C 1.838 178.712 176.870 0.006 0.000 1.072 3 L CA 1.618 56.462 54.840 0.008 0.000 0.749 3 L CB -0.434 41.630 42.059 0.007 0.000 0.889 3 L HN 0.140 nan 8.230 nan 0.000 0.432 4 S N -0.225 115.478 115.700 0.006 0.000 2.407 4 S HA -0.263 4.207 4.470 0.000 0.000 0.235 4 S C 1.515 176.117 174.600 0.004 0.000 1.036 4 S CA 1.830 60.032 58.200 0.004 0.000 1.013 4 S CB -0.514 62.688 63.200 0.004 0.000 0.820 4 S HN 0.531 nan 8.310 nan 0.000 0.476 5 E N 0.716 120.919 120.200 0.005 0.000 1.998 5 E HA -0.115 4.235 4.350 0.000 0.000 0.196 5 E C 2.171 178.773 176.600 0.004 0.000 1.003 5 E CA 1.471 57.874 56.400 0.005 0.000 0.829 5 E CB -0.458 29.245 29.700 0.006 0.000 0.777 5 E HN 0.282 nan 8.360 nan 0.000 0.460 6 V N 1.486 121.402 119.914 0.004 0.000 2.490 6 V HA -0.248 3.872 4.120 0.000 0.000 0.250 6 V C 2.374 178.469 176.094 0.002 0.000 1.061 6 V CA 1.880 64.182 62.300 0.003 0.000 1.064 6 V CB -0.631 31.193 31.823 0.003 0.000 0.670 6 V HN 0.168 nan 8.190 nan 0.000 0.461 7 R N 1.372 121.873 120.500 0.003 0.000 2.103 7 R HA -0.197 4.143 4.340 0.000 0.000 0.234 7 R C 2.235 178.536 176.300 0.002 0.000 1.132 7 R CA 2.010 58.111 56.100 0.002 0.000 0.925 7 R CB -0.638 29.664 30.300 0.003 0.000 0.842 7 R HN 0.463 nan 8.270 nan 0.000 0.430 8 K N 0.142 120.543 120.400 0.002 0.000 2.160 8 K HA -0.218 4.102 4.320 0.000 0.000 0.206 8 K C 2.200 178.801 176.600 0.001 0.000 1.047 8 K CA 1.968 58.255 56.287 0.001 0.000 0.930 8 K CB -0.154 32.347 32.500 0.001 0.000 0.720 8 K HN 0.447 nan 8.250 nan 0.000 0.450 9 Q N 0.416 120.216 119.800 0.001 0.000 2.291 9 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 9 Q C 1.934 177.933 176.000 -0.000 0.000 0.976 9 Q CA 0.942 56.745 55.803 0.000 0.000 0.875 9 Q CB -0.073 28.665 28.738 0.000 0.000 0.927 9 Q HN 0.377 nan 8.270 nan 0.000 0.450 10 L N -0.531 120.692 121.223 -0.000 0.000 2.202 10 L HA -0.026 4.314 4.340 0.000 0.000 0.205 10 L C 1.650 178.519 176.870 -0.000 0.000 1.083 10 L CA 0.537 55.377 54.840 -0.000 0.000 0.790 10 L CB -0.086 41.972 42.059 -0.000 0.000 0.942 10 L HN 0.024 nan 8.230 nan 0.000 0.452 11 E N 0.314 120.514 120.200 -0.000 0.000 2.274 11 E HA -0.180 4.170 4.350 0.000 0.000 0.194 11 E C 1.914 178.514 176.600 -0.000 0.000 0.996 11 E CA 0.456 56.856 56.400 -0.000 0.000 0.840 11 E CB -0.013 29.687 29.700 0.000 0.000 0.772 11 E HN 0.380 nan 8.360 nan 0.000 0.491 12 E N 0.491 120.691 120.200 -0.000 0.000 2.208 12 E HA -0.067 4.283 4.350 0.000 0.000 0.193 12 E C 0.878 177.478 176.600 -0.001 0.000 0.988 12 E CA 0.672 57.072 56.400 -0.001 0.000 0.828 12 E CB -0.008 29.692 29.700 -0.000 0.000 0.763 12 E HN 0.196 nan 8.360 nan 0.000 0.478 13 A N 1.149 123.968 122.820 -0.001 0.000 2.233 13 A HA 0.049 4.369 4.320 0.000 0.000 0.230 13 A C 1.037 178.620 177.584 -0.002 0.000 1.347 13 A CA -0.035 52.001 52.037 -0.002 0.000 1.087 13 A CB -0.411 18.588 19.000 -0.002 0.000 0.871 13 A HN 0.135 nan 8.150 nan 0.000 0.519 14 R N -0.523 119.976 120.500 -0.001 0.000 2.507 14 R HA 0.098 4.438 4.340 0.000 0.000 0.298 14 R C 0.972 177.271 176.300 -0.001 0.000 0.999 14 R CA -0.360 55.740 56.100 -0.001 0.000 1.082 14 R CB 0.283 30.582 30.300 -0.001 0.000 1.246 14 R HN 0.289 nan 8.270 nan 0.000 0.553 15 K N 0.739 121.138 120.400 -0.002 0.000 1.965 15 K HA -0.056 4.264 4.320 0.000 0.000 0.220 15 K C 0.888 177.487 176.600 -0.002 0.000 1.046 15 K CA 1.103 57.389 56.287 -0.002 0.000 0.974 15 K CB -0.177 32.321 32.500 -0.002 0.000 0.738 15 K HN 0.021 nan 8.250 nan 0.000 0.444 16 L N 0.931 122.153 121.223 -0.002 0.000 2.295 16 L HA 0.215 4.555 4.340 0.000 0.000 0.285 16 L C 1.254 178.123 176.870 -0.002 0.000 1.035 16 L CA 0.259 55.098 54.840 -0.002 0.000 0.806 16 L CB 1.271 43.328 42.059 -0.003 0.000 1.214 16 L HN 0.211 nan 8.230 nan 0.000 0.426 17 S N 3.439 119.138 115.700 -0.002 0.000 2.783 17 S HA 0.201 4.671 4.470 0.000 0.000 0.205 17 S C -1.165 173.434 174.600 -0.002 0.000 0.910 17 S CA 0.175 58.374 58.200 -0.002 0.000 0.861 17 S CB -0.221 62.978 63.200 -0.002 0.000 0.830 17 S HN 0.483 nan 8.310 nan 0.000 0.630 18 P HA -0.035 nan 4.420 nan 0.000 0.218 18 P C 1.351 178.649 177.300 -0.003 0.000 1.148 18 P CA 0.972 64.071 63.100 -0.002 0.000 0.822 18 P CB -0.089 31.610 31.700 -0.002 0.000 0.784 19 V N -0.035 119.878 119.914 -0.003 0.000 2.379 19 V HA -0.160 3.960 4.120 0.000 0.000 0.245 19 V C 2.293 178.385 176.094 -0.004 0.000 1.044 19 V CA 1.631 63.928 62.300 -0.003 0.000 1.036 19 V CB -1.021 30.800 31.823 -0.003 0.000 0.664 19 V HN 0.143 nan 8.190 nan 0.000 0.453 20 E N 0.115 120.313 120.200 -0.004 0.000 2.158 20 E HA -0.116 4.234 4.350 0.000 0.000 0.191 20 E C 2.178 178.775 176.600 -0.004 0.000 0.982 20 E CA 0.948 57.346 56.400 -0.004 0.000 0.823 20 E CB -0.080 29.618 29.700 -0.004 0.000 0.766 20 E HN 0.605 nan 8.360 nan 0.000 0.468 21 L N 1.519 122.740 121.223 -0.004 0.000 1.971 21 L HA -0.275 4.065 4.340 0.000 0.000 0.215 21 L C 2.091 178.958 176.870 -0.004 0.000 1.072 21 L CA 1.895 56.732 54.840 -0.004 0.000 0.758 21 L CB -0.162 41.896 42.059 -0.003 0.000 0.889 21 L HN 0.019 nan 8.230 nan 0.000 0.433 22 E N -0.008 120.189 120.200 -0.005 0.000 2.031 22 E HA -0.250 4.100 4.350 0.000 0.000 0.193 22 E C 2.190 178.786 176.600 -0.007 0.000 0.994 22 E CA 1.762 58.159 56.400 -0.005 0.000 0.800 22 E CB -0.100 29.597 29.700 -0.005 0.000 0.752 22 E HN 0.507 nan 8.360 nan 0.000 0.447 23 K N 0.687 121.083 120.400 -0.007 0.000 2.044 23 K HA -0.179 4.141 4.320 0.000 0.000 0.210 23 K C 2.293 178.888 176.600 -0.009 0.000 1.049 23 K CA 1.119 57.401 56.287 -0.008 0.000 0.927 23 K CB -0.280 32.216 32.500 -0.007 0.000 0.713 23 K HN 0.133 nan 8.250 nan 0.000 0.443 24 L N 0.865 122.083 121.223 -0.008 0.000 2.056 24 L HA -0.179 4.161 4.340 0.000 0.000 0.207 24 L C 2.224 179.089 176.870 -0.009 0.000 1.078 24 L CA 0.904 55.739 54.840 -0.008 0.000 0.749 24 L CB -0.078 41.977 42.059 -0.006 0.000 0.901 24 L HN 0.010 nan 8.230 nan 0.000 0.433 25 V N 0.076 119.985 119.914 -0.008 0.000 2.237 25 V HA -0.320 3.800 4.120 0.000 0.000 0.245 25 V C 2.573 178.661 176.094 -0.010 0.000 1.046 25 V CA 2.038 64.333 62.300 -0.008 0.000 1.007 25 V CB -0.598 31.221 31.823 -0.006 0.000 0.638 25 V HN 0.462 nan 8.190 nan 0.000 0.445 26 R N -0.228 120.266 120.500 -0.011 0.000 2.133 26 R HA -0.251 4.089 4.340 0.000 0.000 0.247 26 R C 2.240 178.529 176.300 -0.018 0.000 1.151 26 R CA 2.135 58.227 56.100 -0.014 0.000 0.971 26 R CB -0.382 29.909 30.300 -0.014 0.000 0.866 26 R HN 0.668 nan 8.270 nan 0.000 0.447 27 E N 0.297 120.487 120.200 -0.017 0.000 2.015 27 E HA -0.151 4.199 4.350 0.000 0.000 0.191 27 E C 1.942 178.530 176.600 -0.020 0.000 0.991 27 E CA 0.827 57.216 56.400 -0.019 0.000 0.802 27 E CB 0.025 29.716 29.700 -0.016 0.000 0.759 27 E HN 0.106 nan 8.360 nan 0.000 0.447 28 K N 1.075 121.466 120.400 -0.016 0.000 2.152 28 K HA -0.123 4.197 4.320 0.000 0.000 0.206 28 K C 1.900 178.491 176.600 -0.016 0.000 1.048 28 K CA 0.848 57.126 56.287 -0.015 0.000 0.933 28 K CB -0.124 32.368 32.500 -0.012 0.000 0.721 28 K HN 0.019 nan 8.250 nan 0.000 0.447 29 K N 0.657 121.047 120.400 -0.015 0.000 2.002 29 K HA -0.141 4.179 4.320 0.000 0.000 0.209 29 K C 2.160 178.746 176.600 -0.022 0.000 1.048 29 K CA 0.973 57.252 56.287 -0.015 0.000 0.930 29 K CB -0.293 32.199 32.500 -0.013 0.000 0.714 29 K HN 0.183 nan 8.250 nan 0.000 0.438 30 R N 1.653 122.134 120.500 -0.033 0.000 2.083 30 R HA -0.150 4.190 4.340 0.000 0.000 0.237 30 R C 1.844 178.115 176.300 -0.049 0.000 1.137 30 R CA 1.695 57.764 56.100 -0.051 0.000 0.951 30 R CB -0.080 30.187 30.300 -0.055 0.000 0.851 30 R HN 0.267 nan 8.270 nan 0.000 0.434 31 E N 0.696 120.875 120.200 -0.034 0.000 2.160 31 E HA -0.229 4.121 4.350 0.000 0.000 0.195 31 E C 2.111 178.700 176.600 -0.018 0.000 0.991 31 E CA 1.250 57.633 56.400 -0.028 0.000 0.810 31 E CB -0.161 29.524 29.700 -0.024 0.000 0.742 31 E HN 0.390 nan 8.360 nan 0.000 0.466 32 L N 0.616 121.831 121.223 -0.013 0.000 2.027 32 L HA -0.169 4.171 4.340 0.000 0.000 0.206 32 L C 2.581 179.465 176.870 0.023 0.000 1.074 32 L CA 1.041 55.882 54.840 0.001 0.000 0.745 32 L CB -0.119 41.941 42.059 0.002 0.000 0.898 32 L HN 0.251 nan 8.230 nan 0.000 0.433 33 M N -0.441 119.165 119.600 0.011 0.000 2.067 33 M HA -0.282 4.198 4.480 0.000 0.000 0.260 33 M C 2.087 178.411 176.300 0.042 0.000 1.069 33 M CA 2.227 57.549 55.300 0.037 0.000 1.117 33 M CB -0.216 32.353 32.600 -0.051 0.000 1.334 33 M HN 0.218 nan 8.290 nan 0.000 0.407 34 E N 0.632 120.801 120.200 -0.052 0.000 2.187 34 E HA -0.237 4.113 4.350 0.000 0.000 0.199 34 E C 1.853 178.492 176.600 0.065 0.000 1.004 34 E CA 1.629 58.007 56.400 -0.036 0.000 0.813 34 E CB -0.484 29.185 29.700 -0.051 0.000 0.736 34 E HN 0.646 nan 8.360 nan 0.000 0.468 35 L N 0.193 121.447 121.223 0.053 0.000 2.007 35 L HA -0.139 4.201 4.340 0.000 0.000 0.205 35 L C 2.663 179.584 176.870 0.085 0.000 1.073 35 L CA 1.853 56.723 54.840 0.051 0.000 0.744 35 L CB -0.342 41.728 42.059 0.018 0.000 0.898 35 L HN 0.204 nan 8.230 nan 0.000 0.435 36 R N -1.513 119.049 120.500 0.104 0.000 2.148 36 R HA -0.187 4.153 4.340 0.000 0.000 0.227 36 R C 2.114 178.489 176.300 0.124 0.000 1.103 36 R CA 1.404 57.561 56.100 0.095 0.000 0.983 36 R CB -0.940 29.411 30.300 0.085 0.000 0.874 36 R HN 0.161 nan 8.270 nan 0.000 0.451 37 F N 2.107 122.053 119.950 -0.007 0.000 2.134 37 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 37 F C 2.380 178.178 175.800 -0.005 0.000 1.097 37 F CA 1.727 59.724 58.000 -0.005 0.000 1.264 37 F CB -0.083 38.914 39.000 -0.005 0.000 1.001 37 F HN 0.064 nan 8.300 nan 0.000 0.479 38 Q N -1.162 118.742 119.800 0.173 0.000 2.269 38 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 38 Q C 2.345 178.369 176.000 0.040 0.000 0.946 38 Q CA 0.809 56.665 55.803 0.088 0.000 0.877 38 Q CB -0.222 28.561 28.738 0.075 0.000 0.963 38 Q HN 0.395 nan 8.270 nan 0.000 0.472 39 A N 1.111 123.953 122.820 0.037 0.000 1.969 39 A HA -0.168 4.152 4.320 0.000 0.000 0.218 39 A C 2.255 179.835 177.584 -0.007 0.000 1.169 39 A CA 1.605 53.651 52.037 0.015 0.000 0.635 39 A CB -0.433 18.577 19.000 0.017 0.000 0.810 39 A HN 0.416 nan 8.150 nan 0.000 0.445 40 S N 0.902 116.584 115.700 -0.031 0.000 2.371 40 S HA -0.149 4.321 4.470 0.000 0.000 0.224 40 S C 1.913 176.481 174.600 -0.052 0.000 1.029 40 S CA 1.137 59.299 58.200 -0.062 0.000 0.978 40 S CB -0.992 62.130 63.200 -0.130 0.000 0.833 40 S HN 0.905 nan 8.310 nan 0.000 0.466 41 I N -0.686 119.858 120.570 -0.043 0.000 2.916 41 I HA 0.243 4.413 4.170 0.000 0.000 0.267 41 I C 1.914 178.023 176.117 -0.013 0.000 1.263 41 I CA 0.948 62.231 61.300 -0.028 0.000 1.471 41 I CB -1.000 36.993 38.000 -0.011 0.000 1.089 41 I HN 0.487 nan 8.210 nan 0.000 0.468 42 G N 1.432 110.227 108.800 -0.008 0.000 3.909 42 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 42 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 42 G C 0.726 175.629 174.900 0.005 0.000 1.404 42 G CA 0.366 45.465 45.100 -0.002 0.000 0.905 42 G HN 0.564 nan 8.290 nan 0.000 0.589 43 Q N 0.488 120.291 119.800 0.006 0.000 2.292 43 Q HA 0.575 4.915 4.340 0.000 0.000 0.235 43 Q C 0.390 176.398 176.000 0.014 0.000 0.910 43 Q CA 0.291 56.099 55.803 0.009 0.000 0.952 43 Q CB -0.096 28.647 28.738 0.008 0.000 1.089 43 Q HN 0.583 nan 8.270 nan 0.000 0.431 44 L N 0.217 121.450 121.223 0.016 0.000 2.977 44 L HA 0.124 4.464 4.340 0.000 0.000 0.338 44 L C -1.010 175.872 176.870 0.021 0.000 1.291 44 L CA -0.220 54.632 54.840 0.020 0.000 0.747 44 L CB 0.828 42.903 42.059 0.026 0.000 1.160 44 L HN 0.119 nan 8.230 nan 0.000 0.567 45 S N -2.360 113.351 115.700 0.019 0.000 2.543 45 S HA 0.604 5.074 4.470 0.000 0.000 0.271 45 S C -0.437 174.178 174.600 0.025 0.000 1.148 45 S CA -0.805 57.407 58.200 0.019 0.000 0.914 45 S CB 2.701 65.911 63.200 0.017 0.000 1.096 45 S HN -0.022 nan 8.310 nan 0.000 0.471 46 Q N 1.809 121.628 119.800 0.032 0.000 2.527 46 Q HA 0.467 4.807 4.340 0.000 0.000 0.194 46 Q C 0.729 176.773 176.000 0.073 0.000 0.963 46 Q CA 0.812 56.650 55.803 0.058 0.000 0.861 46 Q CB -0.213 28.578 28.738 0.088 0.000 1.051 46 Q HN 0.780 nan 8.270 nan 0.000 0.605 47 N N -2.095 116.658 118.700 0.089 0.000 2.588 47 N HA -0.143 4.597 4.740 0.000 0.000 0.329 47 N C 1.075 176.631 175.510 0.076 0.000 0.651 47 N CA 0.904 54.006 53.050 0.086 0.000 1.473 47 N CB -0.850 37.700 38.487 0.104 0.000 1.783 47 N HN 0.316 nan 8.380 nan 0.000 1.721 48 H N 1.970 121.044 119.070 0.006 0.000 2.539 48 H HA 0.047 4.603 4.556 0.000 0.000 0.292 48 H C 0.970 176.303 175.328 0.007 0.000 1.069 48 H CA 1.469 57.521 56.048 0.006 0.000 1.244 48 H CB 0.007 29.772 29.762 0.005 0.000 1.365 48 H HN 0.186 nan 8.280 nan 0.000 0.575 49 K N 0.624 120.732 120.400 -0.488 0.000 2.044 49 K HA -0.078 4.242 4.320 0.000 0.000 0.210 49 K C 2.297 178.800 176.600 -0.162 0.000 1.049 49 K CA 1.509 57.569 56.287 -0.378 0.000 0.927 49 K CB -0.300 32.056 32.500 -0.239 0.000 0.713 49 K HN 0.237 nan 8.250 nan 0.000 0.443 50 I N 1.095 121.613 120.570 -0.086 0.000 2.090 50 I HA -0.311 3.859 4.170 0.000 0.000 0.236 50 I C 2.389 178.491 176.117 -0.024 0.000 1.064 50 I CA 1.633 62.912 61.300 -0.036 0.000 1.324 50 I CB -0.518 37.476 38.000 -0.010 0.000 1.044 50 I HN 0.163 nan 8.210 nan 0.000 0.399 51 R N 0.444 120.940 120.500 -0.007 0.000 2.127 51 R HA -0.181 4.159 4.340 0.000 0.000 0.238 51 R C 1.553 177.855 176.300 0.003 0.000 1.134 51 R CA 1.881 57.985 56.100 0.007 0.000 0.975 51 R CB -0.927 29.388 30.300 0.025 0.000 0.865 51 R HN 0.292 nan 8.270 nan 0.000 0.447 52 D N 1.145 121.539 120.400 -0.009 0.000 2.117 52 D HA -0.105 4.535 4.640 0.000 0.000 0.198 52 D C 1.994 178.283 176.300 -0.018 0.000 0.982 52 D CA 0.920 54.915 54.000 -0.008 0.000 0.828 52 D CB -0.132 40.655 40.800 -0.022 0.000 0.967 52 D HN 0.212 nan 8.370 nan 0.000 0.464 53 L N 0.368 121.571 121.223 -0.034 0.000 2.156 53 L HA -0.111 4.229 4.340 0.000 0.000 0.208 53 L C 2.211 179.074 176.870 -0.013 0.000 1.095 53 L CA 1.013 55.837 54.840 -0.026 0.000 0.770 53 L CB 0.069 42.108 42.059 -0.034 0.000 0.914 53 L HN -0.056 nan 8.230 nan 0.000 0.439 54 K N -0.334 120.061 120.400 -0.009 0.000 1.985 54 K HA -0.173 4.147 4.320 0.000 0.000 0.210 54 K C 2.134 178.734 176.600 0.000 0.000 1.047 54 K CA 1.488 57.774 56.287 -0.002 0.000 0.932 54 K CB -0.060 32.442 32.500 0.002 0.000 0.716 54 K HN 0.303 nan 8.250 nan 0.000 0.439 55 R N 0.590 121.091 120.500 0.002 0.000 2.148 55 R HA -0.084 4.256 4.340 0.000 0.000 0.227 55 R C 2.394 178.696 176.300 0.002 0.000 1.103 55 R CA 0.655 56.758 56.100 0.004 0.000 0.983 55 R CB -0.136 30.169 30.300 0.008 0.000 0.874 55 R HN 0.295 nan 8.270 nan 0.000 0.451 56 Q N 1.046 120.846 119.800 -0.000 0.000 2.045 56 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 56 Q C 2.167 178.165 176.000 -0.002 0.000 0.991 56 Q CA 1.521 57.323 55.803 -0.002 0.000 0.851 56 Q CB -0.066 28.669 28.738 -0.007 0.000 0.911 56 Q HN 0.344 nan 8.270 nan 0.000 0.418 57 I N 0.388 120.957 120.570 -0.003 0.000 2.208 57 I HA -0.294 3.876 4.170 0.000 0.000 0.245 57 I C 2.403 178.520 176.117 -0.001 0.000 1.097 57 I CA 1.238 62.536 61.300 -0.003 0.000 1.363 57 I CB -1.171 36.827 38.000 -0.003 0.000 1.051 57 I HN 0.134 nan 8.210 nan 0.000 0.413 58 A N 2.206 125.026 122.820 0.000 0.000 1.851 58 A HA -0.232 4.088 4.320 0.000 0.000 0.216 58 A C 2.412 179.997 177.584 0.001 0.000 1.195 58 A CA 2.059 54.096 52.037 0.001 0.000 0.622 58 A CB -0.732 18.269 19.000 0.003 0.000 0.831 58 A HN 0.502 nan 8.150 nan 0.000 0.444 59 R N -0.000 120.501 120.500 0.002 0.000 2.120 59 R HA -0.009 4.331 4.340 0.000 0.000 0.234 59 R C 1.914 178.215 176.300 0.001 0.000 1.123 59 R CA 1.420 57.521 56.100 0.002 0.000 0.975 59 R CB -0.828 29.473 30.300 0.002 0.000 0.866 59 R HN 0.502 nan 8.270 nan 0.000 0.446 60 L N 0.656 121.879 121.223 -0.000 0.000 2.017 60 L HA -0.163 4.177 4.340 0.000 0.000 0.208 60 L C 2.345 179.214 176.870 -0.001 0.000 1.073 60 L CA 0.770 55.609 54.840 -0.001 0.000 0.745 60 L CB -0.602 41.455 42.059 -0.002 0.000 0.894 60 L HN 0.121 nan 8.230 nan 0.000 0.432 61 L N -0.169 121.053 121.223 -0.001 0.000 2.261 61 L HA -0.090 4.250 4.340 0.000 0.000 0.216 61 L C 1.443 178.313 176.870 -0.000 0.000 1.114 61 L CA 1.383 56.222 54.840 -0.001 0.000 0.777 61 L CB -1.232 40.827 42.059 -0.000 0.000 0.910 61 L HN 0.278 nan 8.230 nan 0.000 0.440 62 T N 0.000 114.554 114.554 0.000 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.100 62.100 0.001 0.000 0.000 62 T CB 0.000 68.869 68.868 0.001 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000