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 3pyr_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 1.625 122.034 120.400 0.014 0.000 2.362 2 K HA -0.001 4.319 4.320 0.000 0.000 0.202 2 K C 1.732 178.338 176.600 0.010 0.000 1.045 2 K CA 1.300 57.595 56.287 0.014 0.000 0.936 2 K CB -0.697 31.815 32.500 0.019 0.000 0.747 2 K HN 0.506 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 -0.264 4.076 4.340 0.000 0.000 0.210 3 L C 1.844 178.718 176.870 0.006 0.000 1.072 3 L CA 1.615 56.460 54.840 0.008 0.000 0.749 3 L CB -0.425 41.638 42.059 0.007 0.000 0.889 3 L HN 0.139 nan 8.230 nan 0.000 0.432 4 S N -0.236 115.468 115.700 0.006 0.000 2.407 4 S HA -0.258 4.212 4.470 0.000 0.000 0.235 4 S C 1.514 176.117 174.600 0.004 0.000 1.036 4 S CA 1.807 60.009 58.200 0.004 0.000 1.013 4 S CB -0.500 62.702 63.200 0.004 0.000 0.820 4 S HN 0.531 nan 8.310 nan 0.000 0.476 5 E N 0.726 120.929 120.200 0.005 0.000 1.998 5 E HA -0.114 4.236 4.350 0.000 0.000 0.196 5 E C 2.168 178.771 176.600 0.004 0.000 1.003 5 E CA 1.465 57.868 56.400 0.005 0.000 0.829 5 E CB -0.459 29.245 29.700 0.006 0.000 0.777 5 E HN 0.279 nan 8.360 nan 0.000 0.460 6 V N 1.485 121.401 119.914 0.004 0.000 2.490 6 V HA -0.248 3.872 4.120 0.000 0.000 0.250 6 V C 2.377 178.473 176.094 0.002 0.000 1.061 6 V CA 1.884 64.186 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 1.361 121.862 120.500 0.003 0.000 2.103 7 R HA -0.198 4.142 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 2.013 58.114 56.100 0.002 0.000 0.925 7 R CB -0.635 29.666 30.300 0.003 0.000 0.842 7 R HN 0.464 nan 8.270 nan 0.000 0.430 8 K N 0.134 120.535 120.400 0.002 0.000 2.160 8 K HA -0.216 4.104 4.320 0.000 0.000 0.206 8 K C 2.200 178.800 176.600 0.001 0.000 1.047 8 K CA 1.966 58.254 56.287 0.001 0.000 0.930 8 K CB -0.153 32.348 32.500 0.001 0.000 0.720 8 K HN 0.446 nan 8.250 nan 0.000 0.450 9 Q N 0.421 120.221 119.800 0.001 0.000 2.291 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 9 Q C 1.931 177.931 176.000 -0.000 0.000 0.976 9 Q CA 0.947 56.751 55.803 0.000 0.000 0.875 9 Q CB -0.079 28.659 28.738 0.000 0.000 0.927 9 Q HN 0.376 nan 8.270 nan 0.000 0.450 10 L N -0.528 120.695 121.223 -0.000 0.000 2.202 10 L HA -0.026 4.314 4.340 0.000 0.000 0.205 10 L C 1.655 178.524 176.870 -0.001 0.000 1.083 10 L CA 0.533 55.372 54.840 -0.001 0.000 0.790 10 L CB -0.087 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 0.327 120.527 120.200 -0.000 0.000 2.274 11 E HA -0.182 4.168 4.350 0.000 0.000 0.194 11 E C 1.910 178.510 176.600 -0.000 0.000 0.996 11 E CA 0.465 56.865 56.400 -0.000 0.000 0.840 11 E CB -0.025 29.675 29.700 0.000 0.000 0.772 11 E HN 0.380 nan 8.360 nan 0.000 0.491 12 E N 0.493 120.693 120.200 -0.000 0.000 2.208 12 E HA -0.069 4.281 4.350 0.000 0.000 0.193 12 E C 0.840 177.439 176.600 -0.001 0.000 0.988 12 E CA 0.672 57.072 56.400 -0.001 0.000 0.828 12 E CB -0.006 29.694 29.700 -0.000 0.000 0.763 12 E HN 0.197 nan 8.360 nan 0.000 0.478 13 A N 1.144 123.963 122.820 -0.001 0.000 2.426 13 A HA 0.061 4.381 4.320 0.000 0.000 0.247 13 A C 1.015 178.598 177.584 -0.002 0.000 1.389 13 A CA -0.064 51.972 52.037 -0.002 0.000 1.129 13 A CB -0.393 18.606 19.000 -0.002 0.000 0.928 13 A HN 0.133 nan 8.150 nan 0.000 0.557 14 R N -0.514 119.985 120.500 -0.001 0.000 2.507 14 R HA 0.099 4.439 4.340 0.000 0.000 0.298 14 R C 0.968 177.267 176.300 -0.001 0.000 0.999 14 R CA -0.360 55.739 56.100 -0.001 0.000 1.082 14 R CB 0.287 30.587 30.300 -0.001 0.000 1.246 14 R HN 0.289 nan 8.270 nan 0.000 0.553 15 K N 0.746 121.145 120.400 -0.002 0.000 1.965 15 K HA -0.056 4.264 4.320 0.000 0.000 0.220 15 K C 0.892 177.491 176.600 -0.002 0.000 1.046 15 K CA 1.103 57.389 56.287 -0.002 0.000 0.974 15 K CB -0.179 32.320 32.500 -0.002 0.000 0.738 15 K HN 0.020 nan 8.250 nan 0.000 0.444 16 L N 0.907 122.129 121.223 -0.002 0.000 2.309 16 L HA 0.218 4.558 4.340 0.000 0.000 0.282 16 L C 1.237 178.106 176.870 -0.002 0.000 1.036 16 L CA 0.258 55.096 54.840 -0.002 0.000 0.806 16 L CB 1.277 43.335 42.059 -0.003 0.000 1.220 16 L HN 0.212 nan 8.230 nan 0.000 0.429 17 S N 3.364 119.063 115.700 -0.002 0.000 2.998 17 S HA 0.207 4.677 4.470 0.000 0.000 0.208 17 S C -1.191 173.408 174.600 -0.002 0.000 0.876 17 S CA 0.161 58.360 58.200 -0.002 0.000 0.836 17 S CB -0.213 62.986 63.200 -0.002 0.000 0.817 17 S HN 0.482 nan 8.310 nan 0.000 0.631 18 P HA -0.040 nan 4.420 nan 0.000 0.217 18 P C 1.343 178.641 177.300 -0.003 0.000 1.148 18 P CA 0.984 64.083 63.100 -0.002 0.000 0.828 18 P CB -0.091 31.608 31.700 -0.002 0.000 0.783 19 V N -0.049 119.863 119.914 -0.003 0.000 2.379 19 V HA -0.160 3.960 4.120 0.000 0.000 0.245 19 V C 2.299 178.390 176.094 -0.004 0.000 1.044 19 V CA 1.629 63.927 62.300 -0.004 0.000 1.036 19 V CB -1.013 30.808 31.823 -0.003 0.000 0.664 19 V HN 0.143 nan 8.190 nan 0.000 0.453 20 E N 0.121 120.318 120.200 -0.004 0.000 2.158 20 E HA -0.115 4.235 4.350 0.000 0.000 0.191 20 E C 2.180 178.777 176.600 -0.004 0.000 0.982 20 E CA 0.957 57.355 56.400 -0.004 0.000 0.823 20 E CB -0.078 29.620 29.700 -0.004 0.000 0.766 20 E HN 0.608 nan 8.360 nan 0.000 0.468 21 L N 1.503 122.724 121.223 -0.004 0.000 1.971 21 L HA -0.273 4.067 4.340 0.000 0.000 0.215 21 L C 2.086 178.954 176.870 -0.005 0.000 1.072 21 L CA 1.891 56.728 54.840 -0.004 0.000 0.758 21 L CB -0.171 41.886 42.059 -0.003 0.000 0.889 21 L HN 0.017 nan 8.230 nan 0.000 0.433 22 E N 0.036 120.233 120.200 -0.005 0.000 2.031 22 E HA -0.253 4.097 4.350 0.000 0.000 0.193 22 E C 2.189 178.785 176.600 -0.007 0.000 0.994 22 E CA 1.798 58.195 56.400 -0.005 0.000 0.800 22 E CB -0.107 29.590 29.700 -0.005 0.000 0.752 22 E HN 0.509 nan 8.360 nan 0.000 0.447 23 K N 0.690 121.086 120.400 -0.007 0.000 2.044 23 K HA -0.181 4.139 4.320 0.000 0.000 0.210 23 K C 2.296 178.890 176.600 -0.009 0.000 1.049 23 K CA 1.131 57.413 56.287 -0.008 0.000 0.927 23 K CB -0.289 32.207 32.500 -0.008 0.000 0.713 23 K HN 0.132 nan 8.250 nan 0.000 0.443 24 L N 0.875 122.093 121.223 -0.008 0.000 2.056 24 L HA -0.184 4.156 4.340 0.000 0.000 0.207 24 L C 2.230 179.094 176.870 -0.009 0.000 1.078 24 L CA 0.931 55.766 54.840 -0.008 0.000 0.749 24 L CB -0.089 41.966 42.059 -0.006 0.000 0.901 24 L HN 0.013 nan 8.230 nan 0.000 0.433 25 V N 0.075 119.984 119.914 -0.008 0.000 2.237 25 V HA -0.323 3.797 4.120 0.000 0.000 0.245 25 V C 2.572 178.660 176.094 -0.010 0.000 1.046 25 V CA 2.054 64.349 62.300 -0.008 0.000 1.007 25 V CB -0.603 31.216 31.823 -0.006 0.000 0.638 25 V HN 0.463 nan 8.190 nan 0.000 0.445 26 R N -0.248 120.246 120.500 -0.011 0.000 2.133 26 R HA -0.247 4.093 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 2.102 58.194 56.100 -0.014 0.000 0.971 26 R CB -0.366 29.925 30.300 -0.014 0.000 0.866 26 R HN 0.668 nan 8.270 nan 0.000 0.447 27 E N 0.280 120.470 120.200 -0.017 0.000 2.015 27 E HA -0.143 4.207 4.350 0.000 0.000 0.191 27 E C 1.931 178.519 176.600 -0.020 0.000 0.991 27 E CA 0.794 57.182 56.400 -0.019 0.000 0.802 27 E CB 0.036 29.726 29.700 -0.016 0.000 0.759 27 E HN 0.101 nan 8.360 nan 0.000 0.447 28 K N 1.092 121.482 120.400 -0.016 0.000 2.152 28 K HA -0.128 4.192 4.320 0.000 0.000 0.206 28 K C 1.897 178.487 176.600 -0.016 0.000 1.048 28 K CA 0.860 57.138 56.287 -0.016 0.000 0.933 28 K CB -0.126 32.367 32.500 -0.012 0.000 0.721 28 K HN 0.019 nan 8.250 nan 0.000 0.447 29 K N 0.648 121.038 120.400 -0.016 0.000 2.002 29 K HA -0.140 4.180 4.320 0.000 0.000 0.209 29 K C 2.160 178.746 176.600 -0.023 0.000 1.048 29 K CA 0.966 57.244 56.287 -0.015 0.000 0.930 29 K CB -0.295 32.197 32.500 -0.014 0.000 0.714 29 K HN 0.184 nan 8.250 nan 0.000 0.438 30 R N 1.660 122.140 120.500 -0.033 0.000 2.091 30 R HA -0.150 4.190 4.340 0.000 0.000 0.238 30 R C 1.836 178.106 176.300 -0.049 0.000 1.136 30 R CA 1.689 57.758 56.100 -0.052 0.000 0.959 30 R CB -0.077 30.189 30.300 -0.055 0.000 0.856 30 R HN 0.267 nan 8.270 nan 0.000 0.437 31 E N 0.696 120.875 120.200 -0.035 0.000 2.160 31 E HA -0.227 4.123 4.350 0.000 0.000 0.195 31 E C 2.109 178.697 176.600 -0.019 0.000 0.991 31 E CA 1.233 57.616 56.400 -0.028 0.000 0.810 31 E CB -0.157 29.529 29.700 -0.024 0.000 0.742 31 E HN 0.389 nan 8.360 nan 0.000 0.466 32 L N 0.618 121.833 121.223 -0.014 0.000 2.027 32 L HA -0.168 4.172 4.340 0.000 0.000 0.206 32 L C 2.580 179.463 176.870 0.021 0.000 1.074 32 L CA 1.047 55.887 54.840 0.000 0.000 0.745 32 L CB -0.119 41.941 42.059 0.001 0.000 0.898 32 L HN 0.250 nan 8.230 nan 0.000 0.433 33 M N -0.450 119.155 119.600 0.009 0.000 2.067 33 M HA -0.281 4.199 4.480 0.000 0.000 0.260 33 M C 2.085 178.406 176.300 0.035 0.000 1.069 33 M CA 2.217 57.537 55.300 0.034 0.000 1.117 33 M CB -0.212 32.355 32.600 -0.055 0.000 1.334 33 M HN 0.220 nan 8.290 nan 0.000 0.407 34 E N 0.632 120.799 120.200 -0.054 0.000 2.187 34 E HA -0.233 4.117 4.350 0.000 0.000 0.199 34 E C 1.850 178.488 176.600 0.063 0.000 1.004 34 E CA 1.592 57.969 56.400 -0.038 0.000 0.813 34 E CB -0.472 29.197 29.700 -0.052 0.000 0.736 34 E HN 0.645 nan 8.360 nan 0.000 0.468 35 L N 0.201 121.455 121.223 0.051 0.000 1.993 35 L HA -0.136 4.204 4.340 0.000 0.000 0.206 35 L C 2.658 179.578 176.870 0.084 0.000 1.074 35 L CA 1.836 56.706 54.840 0.050 0.000 0.746 35 L CB -0.342 41.727 42.059 0.017 0.000 0.896 35 L HN 0.201 nan 8.230 nan 0.000 0.435 36 R N -1.503 119.058 120.500 0.102 0.000 2.148 36 R HA -0.189 4.151 4.340 0.000 0.000 0.227 36 R C 2.106 178.481 176.300 0.125 0.000 1.103 36 R CA 1.416 57.572 56.100 0.095 0.000 0.983 36 R CB -0.929 29.422 30.300 0.084 0.000 0.874 36 R HN 0.166 nan 8.270 nan 0.000 0.451 37 F N 2.091 122.037 119.950 -0.007 0.000 2.134 37 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 37 F C 2.378 178.176 175.800 -0.005 0.000 1.097 37 F CA 1.704 59.701 58.000 -0.005 0.000 1.264 37 F CB -0.077 38.919 39.000 -0.005 0.000 1.001 37 F HN 0.059 nan 8.300 nan 0.000 0.479 38 Q N -1.140 118.764 119.800 0.173 0.000 2.269 38 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 38 Q C 2.336 178.360 176.000 0.040 0.000 0.946 38 Q CA 0.822 56.677 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 1.089 123.931 122.820 0.037 0.000 1.968 39 A HA -0.161 4.159 4.320 0.000 0.000 0.217 39 A C 2.252 179.832 177.584 -0.007 0.000 1.169 39 A CA 1.570 53.616 52.037 0.015 0.000 0.638 39 A CB -0.414 18.597 19.000 0.017 0.000 0.812 39 A HN 0.414 nan 8.150 nan 0.000 0.446 40 S N 0.915 116.597 115.700 -0.030 0.000 2.371 40 S HA -0.148 4.322 4.470 0.000 0.000 0.224 40 S C 1.911 176.479 174.600 -0.052 0.000 1.029 40 S CA 1.130 59.293 58.200 -0.061 0.000 0.978 40 S CB -0.991 62.131 63.200 -0.129 0.000 0.833 40 S HN 0.902 nan 8.310 nan 0.000 0.466 41 I N -0.667 119.877 120.570 -0.044 0.000 2.916 41 I HA 0.243 4.413 4.170 0.000 0.000 0.267 41 I C 1.912 178.022 176.117 -0.013 0.000 1.263 41 I CA 0.945 62.228 61.300 -0.028 0.000 1.471 41 I CB -1.003 36.990 38.000 -0.012 0.000 1.089 41 I HN 0.485 nan 8.210 nan 0.000 0.468 42 G N 1.440 110.235 108.800 -0.008 0.000 3.909 42 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 42 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 42 G C 0.727 175.630 174.900 0.005 0.000 1.404 42 G CA 0.371 45.470 45.100 -0.002 0.000 0.905 42 G HN 0.566 nan 8.290 nan 0.000 0.589 43 Q N 0.482 120.286 119.800 0.006 0.000 2.292 43 Q HA 0.577 4.917 4.340 0.000 0.000 0.235 43 Q C 0.398 176.406 176.000 0.013 0.000 0.910 43 Q CA 0.288 56.096 55.803 0.009 0.000 0.952 43 Q CB -0.091 28.651 28.738 0.008 0.000 1.089 43 Q HN 0.584 nan 8.270 nan 0.000 0.431 44 L N 0.202 121.435 121.223 0.016 0.000 2.977 44 L HA 0.122 4.462 4.340 0.000 0.000 0.338 44 L C -1.007 175.876 176.870 0.021 0.000 1.291 44 L CA -0.214 54.638 54.840 0.020 0.000 0.747 44 L CB 0.826 42.901 42.059 0.026 0.000 1.160 44 L HN 0.120 nan 8.230 nan 0.000 0.567 45 S N -2.348 113.364 115.700 0.019 0.000 2.543 45 S HA 0.608 5.078 4.470 0.000 0.000 0.271 45 S C -0.436 174.179 174.600 0.025 0.000 1.148 45 S CA -0.804 57.407 58.200 0.019 0.000 0.914 45 S CB 2.711 65.921 63.200 0.017 0.000 1.096 45 S HN -0.024 nan 8.310 nan 0.000 0.471 46 Q N 1.797 121.617 119.800 0.032 0.000 2.514 46 Q HA 0.470 4.810 4.340 0.000 0.000 0.191 46 Q C 0.723 176.766 176.000 0.073 0.000 0.968 46 Q CA 0.802 56.639 55.803 0.058 0.000 0.852 46 Q CB -0.210 28.581 28.738 0.089 0.000 1.051 46 Q HN 0.778 nan 8.270 nan 0.000 0.604 47 N N -2.092 116.662 118.700 0.089 0.000 2.588 47 N HA -0.143 4.597 4.740 0.000 0.000 0.329 47 N C 1.071 176.626 175.510 0.075 0.000 0.651 47 N CA 0.902 54.004 53.050 0.086 0.000 1.473 47 N CB -0.853 37.697 38.487 0.104 0.000 1.783 47 N HN 0.317 nan 8.380 nan 0.000 1.721 48 H N 1.983 121.057 119.070 0.006 0.000 2.539 48 H HA 0.038 4.595 4.556 0.000 0.000 0.292 48 H C 0.958 176.291 175.328 0.007 0.000 1.069 48 H CA 1.487 57.538 56.048 0.006 0.000 1.244 48 H CB 0.004 29.769 29.762 0.005 0.000 1.365 48 H HN 0.186 nan 8.280 nan 0.000 0.575 49 K N 0.608 120.712 120.400 -0.494 0.000 2.074 49 K HA -0.074 4.246 4.320 0.000 0.000 0.209 49 K C 2.297 178.798 176.600 -0.165 0.000 1.048 49 K CA 1.485 57.544 56.287 -0.381 0.000 0.926 49 K CB -0.295 32.062 32.500 -0.239 0.000 0.713 49 K HN 0.240 nan 8.250 nan 0.000 0.444 50 I N 1.099 121.616 120.570 -0.087 0.000 2.090 50 I HA -0.309 3.861 4.170 0.000 0.000 0.236 50 I C 2.387 178.489 176.117 -0.025 0.000 1.064 50 I CA 1.623 62.901 61.300 -0.037 0.000 1.324 50 I CB -0.513 37.481 38.000 -0.010 0.000 1.044 50 I HN 0.160 nan 8.210 nan 0.000 0.399 51 R N 0.445 120.941 120.500 -0.008 0.000 2.105 51 R HA -0.180 4.160 4.340 0.000 0.000 0.239 51 R C 1.563 177.864 176.300 0.002 0.000 1.135 51 R CA 1.870 57.974 56.100 0.007 0.000 0.967 51 R CB -0.941 29.374 30.300 0.025 0.000 0.861 51 R HN 0.290 nan 8.270 nan 0.000 0.442 52 D N 1.177 121.571 120.400 -0.010 0.000 2.117 52 D HA -0.111 4.529 4.640 0.000 0.000 0.197 52 D C 2.000 178.289 176.300 -0.019 0.000 0.987 52 D CA 0.940 54.934 54.000 -0.009 0.000 0.829 52 D CB -0.145 40.640 40.800 -0.024 0.000 0.961 52 D HN 0.210 nan 8.370 nan 0.000 0.460 53 L N 0.362 121.564 121.223 -0.035 0.000 2.156 53 L HA -0.117 4.223 4.340 0.000 0.000 0.208 53 L C 2.220 179.082 176.870 -0.014 0.000 1.095 53 L CA 1.031 55.854 54.840 -0.027 0.000 0.770 53 L CB 0.064 42.102 42.059 -0.035 0.000 0.914 53 L HN -0.050 nan 8.230 nan 0.000 0.439 54 K N -0.357 120.037 120.400 -0.009 0.000 2.002 54 K HA -0.168 4.152 4.320 0.000 0.000 0.209 54 K C 2.136 178.736 176.600 -0.000 0.000 1.048 54 K CA 1.453 57.738 56.287 -0.002 0.000 0.930 54 K CB -0.051 32.450 32.500 0.002 0.000 0.714 54 K HN 0.302 nan 8.250 nan 0.000 0.438 55 R N 0.582 121.083 120.500 0.002 0.000 2.148 55 R HA -0.081 4.259 4.340 0.000 0.000 0.227 55 R C 2.387 178.688 176.300 0.002 0.000 1.103 55 R CA 0.643 56.745 56.100 0.004 0.000 0.983 55 R CB -0.131 30.174 30.300 0.008 0.000 0.874 55 R HN 0.293 nan 8.270 nan 0.000 0.451 56 Q N 1.036 120.836 119.800 -0.001 0.000 2.045 56 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 56 Q C 2.165 178.164 176.000 -0.002 0.000 0.991 56 Q CA 1.518 57.319 55.803 -0.002 0.000 0.851 56 Q CB -0.061 28.673 28.738 -0.007 0.000 0.911 56 Q HN 0.343 nan 8.270 nan 0.000 0.418 57 I N 0.370 120.938 120.570 -0.003 0.000 2.208 57 I HA -0.291 3.879 4.170 0.000 0.000 0.245 57 I C 2.407 178.523 176.117 -0.001 0.000 1.097 57 I CA 1.229 62.527 61.300 -0.003 0.000 1.363 57 I CB -1.175 36.823 38.000 -0.003 0.000 1.051 57 I HN 0.133 nan 8.210 nan 0.000 0.413 58 A N 2.208 125.029 122.820 0.000 0.000 1.851 58 A HA -0.235 4.085 4.320 0.000 0.000 0.216 58 A C 2.410 179.995 177.584 0.001 0.000 1.195 58 A CA 2.090 54.127 52.037 0.001 0.000 0.622 58 A CB -0.741 18.260 19.000 0.003 0.000 0.831 58 A HN 0.502 nan 8.150 nan 0.000 0.444 59 R N -0.008 120.493 120.500 0.001 0.000 2.120 59 R HA -0.011 4.329 4.340 0.000 0.000 0.234 59 R C 1.921 178.221 176.300 0.000 0.000 1.123 59 R CA 1.427 57.528 56.100 0.001 0.000 0.975 59 R CB -0.834 29.467 30.300 0.002 0.000 0.866 59 R HN 0.503 nan 8.270 nan 0.000 0.446 60 L N 0.661 121.884 121.223 -0.000 0.000 2.017 60 L HA -0.164 4.176 4.340 0.000 0.000 0.208 60 L C 2.345 179.215 176.870 -0.001 0.000 1.073 60 L CA 0.770 55.610 54.840 -0.001 0.000 0.745 60 L CB -0.595 41.463 42.059 -0.003 0.000 0.894 60 L HN 0.123 nan 8.230 nan 0.000 0.432 61 L N -0.184 121.038 121.223 -0.001 0.000 2.261 61 L HA -0.083 4.257 4.340 0.000 0.000 0.216 61 L C 1.439 178.309 176.870 -0.000 0.000 1.114 61 L CA 1.368 56.207 54.840 -0.001 0.000 0.777 61 L CB -1.220 40.839 42.059 -0.000 0.000 0.910 61 L HN 0.275 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 0.000 0.000 0.000 62 T CB 0.000 68.869 68.868 0.001 0.000 0.000 62 T 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