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 3ms1_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.519 121.926 120.400 0.011 0.000 2.442 2 K HA 0.015 4.335 4.320 0.000 0.000 0.199 2 K C 1.698 178.305 176.600 0.011 0.000 1.044 2 K CA 1.075 57.370 56.287 0.013 0.000 0.941 2 K CB -0.536 31.976 32.500 0.020 0.000 0.759 2 K HN 0.489 nan 8.250 nan 0.000 0.472 3 L N 0.070 121.299 121.223 0.010 0.000 1.988 3 L HA -0.230 4.110 4.340 0.000 0.000 0.207 3 L C 1.751 178.624 176.870 0.006 0.000 1.071 3 L CA 1.505 56.350 54.840 0.008 0.000 0.744 3 L CB -0.316 41.747 42.059 0.007 0.000 0.893 3 L HN 0.130 nan 8.230 nan 0.000 0.433 4 S N -0.240 115.463 115.700 0.006 0.000 2.420 4 S HA -0.215 4.255 4.470 0.000 0.000 0.237 4 S C 1.517 176.120 174.600 0.005 0.000 1.023 4 S CA 1.547 59.749 58.200 0.005 0.000 0.991 4 S CB -0.375 62.827 63.200 0.004 0.000 0.792 4 S HN 0.514 nan 8.310 nan 0.000 0.488 5 E N 0.756 120.959 120.200 0.006 0.000 2.001 5 E HA -0.088 4.262 4.350 0.000 0.000 0.193 5 E C 2.167 178.770 176.600 0.005 0.000 0.994 5 E CA 1.320 57.724 56.400 0.006 0.000 0.815 5 E CB -0.383 29.322 29.700 0.007 0.000 0.770 5 E HN 0.245 nan 8.360 nan 0.000 0.453 6 V N 1.600 121.518 119.914 0.006 0.000 2.469 6 V HA -0.254 3.866 4.120 0.000 0.000 0.251 6 V C 2.365 178.462 176.094 0.004 0.000 1.064 6 V CA 1.851 64.154 62.300 0.005 0.000 1.066 6 V CB -0.597 31.229 31.823 0.006 0.000 0.667 6 V HN 0.163 nan 8.190 nan 0.000 0.461 7 R N 1.355 121.857 120.500 0.004 0.000 2.097 7 R HA -0.188 4.152 4.340 0.000 0.000 0.236 7 R C 2.220 178.521 176.300 0.003 0.000 1.135 7 R CA 1.959 58.061 56.100 0.003 0.000 0.934 7 R CB -0.624 29.677 30.300 0.003 0.000 0.846 7 R HN 0.475 nan 8.270 nan 0.000 0.431 8 K N 0.161 120.563 120.400 0.003 0.000 2.152 8 K HA -0.194 4.126 4.320 0.000 0.000 0.206 8 K C 2.179 178.780 176.600 0.002 0.000 1.048 8 K CA 1.832 58.120 56.287 0.002 0.000 0.933 8 K CB -0.128 32.374 32.500 0.002 0.000 0.721 8 K HN 0.439 nan 8.250 nan 0.000 0.447 9 Q N 0.483 120.284 119.800 0.002 0.000 2.291 9 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 9 Q C 1.963 177.963 176.000 0.001 0.000 0.976 9 Q CA 0.871 56.675 55.803 0.002 0.000 0.875 9 Q CB -0.057 28.682 28.738 0.002 0.000 0.927 9 Q HN 0.370 nan 8.270 nan 0.000 0.450 10 L N -0.321 120.903 121.223 0.001 0.000 2.127 10 L HA -0.060 4.280 4.340 0.000 0.000 0.203 10 L C 1.764 178.635 176.870 0.001 0.000 1.080 10 L CA 0.682 55.522 54.840 0.001 0.000 0.768 10 L CB -0.215 41.845 42.059 0.001 0.000 0.924 10 L HN 0.067 nan 8.230 nan 0.000 0.444 11 E N 0.335 120.536 120.200 0.001 0.000 2.268 11 E HA -0.209 4.141 4.350 0.000 0.000 0.195 11 E C 1.951 178.551 176.600 0.000 0.000 0.995 11 E CA 0.671 57.071 56.400 0.001 0.000 0.836 11 E CB -0.031 29.670 29.700 0.001 0.000 0.763 11 E HN 0.389 nan 8.360 nan 0.000 0.491 12 E N 0.172 120.373 120.200 0.000 0.000 2.216 12 E HA -0.024 4.326 4.350 0.000 0.000 0.192 12 E C 0.910 177.510 176.600 -0.000 0.000 0.988 12 E CA 0.570 56.970 56.400 0.000 0.000 0.834 12 E CB 0.006 29.706 29.700 0.000 0.000 0.772 12 E HN 0.192 nan 8.360 nan 0.000 0.479 13 A N 1.201 124.021 122.820 -0.000 0.000 2.233 13 A HA 0.025 4.345 4.320 0.000 0.000 0.230 13 A C 1.026 178.610 177.584 -0.001 0.000 1.347 13 A CA 0.057 52.093 52.037 -0.001 0.000 1.087 13 A CB -0.453 18.546 19.000 -0.001 0.000 0.871 13 A HN 0.132 nan 8.150 nan 0.000 0.519 14 R N -0.604 119.895 120.500 -0.001 0.000 2.546 14 R HA 0.108 4.448 4.340 0.000 0.000 0.320 14 R C 0.934 177.234 176.300 -0.001 0.000 1.021 14 R CA -0.381 55.718 56.100 -0.001 0.000 1.088 14 R CB 0.302 30.602 30.300 -0.000 0.000 1.278 14 R HN 0.275 nan 8.270 nan 0.000 0.557 15 K N 0.701 121.100 120.400 -0.001 0.000 1.965 15 K HA -0.039 4.281 4.320 0.000 0.000 0.220 15 K C 0.859 177.458 176.600 -0.001 0.000 1.046 15 K CA 1.079 57.365 56.287 -0.001 0.000 0.974 15 K CB -0.117 32.383 32.500 -0.001 0.000 0.738 15 K HN 0.024 nan 8.250 nan 0.000 0.444 16 L N 1.190 122.412 121.223 -0.002 0.000 2.282 16 L HA 0.204 4.544 4.340 0.000 0.000 0.288 16 L C 1.340 178.209 176.870 -0.002 0.000 1.033 16 L CA 0.249 55.088 54.840 -0.002 0.000 0.807 16 L CB 1.212 43.269 42.059 -0.002 0.000 1.209 16 L HN 0.185 nan 8.230 nan 0.000 0.423 17 S N 4.088 119.787 115.700 -0.001 0.000 2.432 17 S HA 0.150 4.620 4.470 0.000 0.000 0.203 17 S C -0.974 173.625 174.600 -0.001 0.000 0.987 17 S CA 0.357 58.556 58.200 -0.001 0.000 0.908 17 S CB -0.266 62.934 63.200 -0.001 0.000 0.883 17 S HN 0.508 nan 8.310 nan 0.000 0.577 18 P HA -0.018 nan 4.420 nan 0.000 0.218 18 P C 1.415 178.714 177.300 -0.002 0.000 1.148 18 P CA 0.839 63.938 63.100 -0.001 0.000 0.822 18 P CB -0.101 31.598 31.700 -0.001 0.000 0.784 19 V N 0.380 120.292 119.914 -0.002 0.000 2.270 19 V HA -0.197 3.923 4.120 0.000 0.000 0.245 19 V C 2.319 178.411 176.094 -0.003 0.000 1.043 19 V CA 1.730 64.028 62.300 -0.003 0.000 1.014 19 V CB -1.158 30.664 31.823 -0.003 0.000 0.645 19 V HN 0.134 nan 8.190 nan 0.000 0.447 20 E N -0.003 120.195 120.200 -0.003 0.000 2.204 20 E HA -0.182 4.168 4.350 0.000 0.000 0.194 20 E C 2.125 178.723 176.600 -0.003 0.000 0.989 20 E CA 1.051 57.449 56.400 -0.003 0.000 0.824 20 E CB -0.174 29.524 29.700 -0.003 0.000 0.756 20 E HN 0.587 nan 8.360 nan 0.000 0.477 21 L N 1.427 122.649 121.223 -0.003 0.000 1.955 21 L HA -0.260 4.080 4.340 0.000 0.000 0.213 21 L C 2.134 179.002 176.870 -0.003 0.000 1.072 21 L CA 1.833 56.672 54.840 -0.003 0.000 0.755 21 L CB -0.127 41.931 42.059 -0.002 0.000 0.888 21 L HN -0.002 nan 8.230 nan 0.000 0.432 22 E N -0.156 120.042 120.200 -0.003 0.000 2.058 22 E HA -0.258 4.092 4.350 0.000 0.000 0.194 22 E C 2.160 178.757 176.600 -0.006 0.000 0.997 22 E CA 1.681 58.078 56.400 -0.004 0.000 0.801 22 E CB -0.081 29.616 29.700 -0.004 0.000 0.746 22 E HN 0.471 nan 8.360 nan 0.000 0.450 23 K N 0.665 121.061 120.400 -0.006 0.000 2.001 23 K HA -0.176 4.144 4.320 0.000 0.000 0.214 23 K C 2.297 178.893 176.600 -0.008 0.000 1.050 23 K CA 1.231 57.514 56.287 -0.007 0.000 0.934 23 K CB -0.357 32.139 32.500 -0.007 0.000 0.718 23 K HN 0.116 nan 8.250 nan 0.000 0.443 24 L N 1.003 122.222 121.223 -0.007 0.000 2.083 24 L HA -0.188 4.152 4.340 0.000 0.000 0.209 24 L C 2.209 179.075 176.870 -0.007 0.000 1.083 24 L CA 0.915 55.751 54.840 -0.007 0.000 0.752 24 L CB -0.052 42.004 42.059 -0.005 0.000 0.899 24 L HN 0.023 nan 8.230 nan 0.000 0.433 25 V N -0.154 119.756 119.914 -0.006 0.000 2.307 25 V HA -0.287 3.833 4.120 0.000 0.000 0.245 25 V C 2.555 178.644 176.094 -0.008 0.000 1.045 25 V CA 1.883 64.179 62.300 -0.006 0.000 1.024 25 V CB -0.621 31.199 31.823 -0.004 0.000 0.651 25 V HN 0.448 nan 8.190 nan 0.000 0.449 26 R N -0.095 120.400 120.500 -0.009 0.000 2.117 26 R HA -0.217 4.123 4.340 0.000 0.000 0.243 26 R C 2.282 178.572 176.300 -0.017 0.000 1.143 26 R CA 1.953 58.045 56.100 -0.012 0.000 0.968 26 R CB -0.340 29.953 30.300 -0.013 0.000 0.863 26 R HN 0.659 nan 8.270 nan 0.000 0.444 27 E N 0.394 120.585 120.200 -0.016 0.000 2.017 27 E HA -0.161 4.189 4.350 0.000 0.000 0.193 27 E C 1.927 178.515 176.600 -0.019 0.000 0.997 27 E CA 0.901 57.290 56.400 -0.019 0.000 0.804 27 E CB 0.035 29.726 29.700 -0.016 0.000 0.757 27 E HN 0.125 nan 8.360 nan 0.000 0.448 28 K N 1.074 121.465 120.400 -0.015 0.000 2.147 28 K HA -0.098 4.222 4.320 0.000 0.000 0.205 28 K C 1.917 178.509 176.600 -0.014 0.000 1.049 28 K CA 0.771 57.050 56.287 -0.014 0.000 0.936 28 K CB -0.143 32.351 32.500 -0.010 0.000 0.722 28 K HN 0.017 nan 8.250 nan 0.000 0.446 29 K N 0.848 121.240 120.400 -0.013 0.000 2.026 29 K HA -0.153 4.167 4.320 0.000 0.000 0.208 29 K C 2.180 178.768 176.600 -0.019 0.000 1.048 29 K CA 1.011 57.291 56.287 -0.011 0.000 0.929 29 K CB -0.268 32.227 32.500 -0.010 0.000 0.713 29 K HN 0.191 nan 8.250 nan 0.000 0.439 30 R N 1.620 122.102 120.500 -0.030 0.000 2.083 30 R HA -0.160 4.180 4.340 0.000 0.000 0.237 30 R C 1.902 178.172 176.300 -0.050 0.000 1.137 30 R CA 1.804 57.873 56.100 -0.050 0.000 0.951 30 R CB -0.093 30.174 30.300 -0.055 0.000 0.851 30 R HN 0.263 nan 8.270 nan 0.000 0.434 31 E N 0.703 120.881 120.200 -0.035 0.000 2.118 31 E HA -0.235 4.115 4.350 0.000 0.000 0.195 31 E C 2.144 178.734 176.600 -0.018 0.000 0.992 31 E CA 1.332 57.715 56.400 -0.029 0.000 0.804 31 E CB -0.203 29.483 29.700 -0.024 0.000 0.741 31 E HN 0.389 nan 8.360 nan 0.000 0.458 32 L N 0.669 121.885 121.223 -0.011 0.000 2.017 32 L HA -0.195 4.145 4.340 0.000 0.000 0.208 32 L C 2.593 179.479 176.870 0.027 0.000 1.073 32 L CA 1.119 55.961 54.840 0.003 0.000 0.745 32 L CB -0.118 41.944 42.059 0.005 0.000 0.894 32 L HN 0.258 nan 8.230 nan 0.000 0.432 33 M N -0.515 119.097 119.600 0.021 0.000 2.086 33 M HA -0.279 4.201 4.480 0.000 0.000 0.261 33 M C 2.080 178.424 176.300 0.074 0.000 1.067 33 M CA 2.171 57.508 55.300 0.062 0.000 1.116 33 M CB -0.168 32.425 32.600 -0.011 0.000 1.348 33 M HN 0.205 nan 8.290 nan 0.000 0.407 34 E N 0.628 120.805 120.200 -0.039 0.000 2.171 34 E HA -0.220 4.130 4.350 0.000 0.000 0.197 34 E C 1.823 178.466 176.600 0.071 0.000 0.997 34 E CA 1.420 57.799 56.400 -0.034 0.000 0.810 34 E CB -0.418 29.246 29.700 -0.061 0.000 0.738 34 E HN 0.629 nan 8.360 nan 0.000 0.467 35 L N 0.356 121.613 121.223 0.056 0.000 1.961 35 L HA -0.164 4.176 4.340 0.000 0.000 0.209 35 L C 2.648 179.566 176.870 0.080 0.000 1.075 35 L CA 1.936 56.805 54.840 0.048 0.000 0.749 35 L CB -0.390 41.678 42.059 0.014 0.000 0.890 35 L HN 0.206 nan 8.230 nan 0.000 0.433 36 R N -1.332 119.223 120.500 0.091 0.000 2.152 36 R HA -0.217 4.123 4.340 0.000 0.000 0.232 36 R C 2.131 178.489 176.300 0.097 0.000 1.117 36 R CA 1.567 57.712 56.100 0.076 0.000 0.981 36 R CB -1.006 29.331 30.300 0.062 0.000 0.870 36 R HN 0.202 nan 8.270 nan 0.000 0.451 37 F N 2.134 122.078 119.950 -0.010 0.000 2.095 37 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 37 F C 2.402 178.198 175.800 -0.007 0.000 1.104 37 F CA 1.864 59.860 58.000 -0.008 0.000 1.232 37 F CB -0.067 38.928 39.000 -0.008 0.000 0.987 37 F HN 0.046 nan 8.300 nan 0.000 0.475 38 Q N -1.083 118.826 119.800 0.182 0.000 2.389 38 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 38 Q C 2.273 178.298 176.000 0.041 0.000 0.944 38 Q CA 0.726 56.584 55.803 0.093 0.000 0.908 38 Q CB -0.175 28.610 28.738 0.078 0.000 1.002 38 Q HN 0.420 nan 8.270 nan 0.000 0.493 39 A N 1.148 123.988 122.820 0.034 0.000 1.929 39 A HA -0.157 4.163 4.320 0.000 0.000 0.216 39 A C 2.269 179.848 177.584 -0.008 0.000 1.176 39 A CA 1.558 53.602 52.037 0.011 0.000 0.628 39 A CB -0.421 18.586 19.000 0.011 0.000 0.816 39 A HN 0.407 nan 8.150 nan 0.000 0.444 40 S N 0.836 116.518 115.700 -0.030 0.000 2.402 40 S HA -0.136 4.334 4.470 0.000 0.000 0.229 40 S C 1.848 176.419 174.600 -0.047 0.000 1.021 40 S CA 1.141 59.307 58.200 -0.056 0.000 0.974 40 S CB -0.931 62.202 63.200 -0.111 0.000 0.800 40 S HN 0.871 nan 8.310 nan 0.000 0.484 41 I N -1.083 119.464 120.570 -0.037 0.000 3.001 41 I HA 0.309 4.479 4.170 0.000 0.000 0.268 41 I C 1.862 177.973 176.117 -0.011 0.000 1.267 41 I CA 0.778 62.064 61.300 -0.024 0.000 1.472 41 I CB -0.890 37.105 38.000 -0.008 0.000 1.089 41 I HN 0.451 nan 8.210 nan 0.000 0.468 42 G N 1.640 110.436 108.800 -0.007 0.000 3.909 42 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 42 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 42 G C 0.716 175.619 174.900 0.005 0.000 1.404 42 G CA 0.339 45.438 45.100 -0.002 0.000 0.905 42 G HN 0.557 nan 8.290 nan 0.000 0.589 43 Q N 0.557 120.361 119.800 0.006 0.000 2.292 43 Q HA 0.559 4.899 4.340 0.000 0.000 0.235 43 Q C 0.617 176.624 176.000 0.013 0.000 0.910 43 Q CA 0.330 56.139 55.803 0.009 0.000 0.952 43 Q CB -0.102 28.641 28.738 0.008 0.000 1.089 43 Q HN 0.600 nan 8.270 nan 0.000 0.431 44 L N -0.081 121.150 121.223 0.014 0.000 3.443 44 L HA 0.115 4.455 4.340 0.000 0.000 0.358 44 L C -0.790 176.090 176.870 0.016 0.000 1.338 44 L CA -0.182 54.669 54.840 0.018 0.000 0.905 44 L CB 0.941 43.015 42.059 0.025 0.000 1.317 44 L HN 0.093 nan 8.230 nan 0.000 0.602 45 S N -2.091 113.617 115.700 0.014 0.000 2.575 45 S HA 0.598 5.068 4.470 0.000 0.000 0.278 45 S C -0.232 174.378 174.600 0.016 0.000 1.139 45 S CA -0.802 57.404 58.200 0.011 0.000 0.954 45 S CB 2.670 65.875 63.200 0.009 0.000 1.054 45 S HN -0.033 nan 8.310 nan 0.000 0.483 46 Q N 2.144 121.955 119.800 0.018 0.000 2.363 46 Q HA 0.380 4.720 4.340 0.000 0.000 0.192 46 Q C 0.789 176.819 176.000 0.050 0.000 0.994 46 Q CA 0.838 56.666 55.803 0.043 0.000 0.848 46 Q CB -0.303 28.479 28.738 0.073 0.000 0.987 46 Q HN 0.796 nan 8.270 nan 0.000 0.559 47 N N -1.824 116.905 118.700 0.049 0.000 2.562 47 N HA -0.162 4.578 4.740 0.000 0.000 0.310 47 N C 1.166 176.695 175.510 0.031 0.000 0.701 47 N CA 0.951 54.030 53.050 0.049 0.000 1.307 47 N CB -0.925 37.609 38.487 0.078 0.000 1.987 47 N HN 0.318 nan 8.380 nan 0.000 1.582 48 H N 1.565 120.639 119.070 0.007 0.000 2.518 48 H HA 0.078 4.634 4.556 0.000 0.000 0.292 48 H C 0.898 176.230 175.328 0.007 0.000 1.068 48 H CA 1.443 57.494 56.048 0.006 0.000 1.275 48 H CB 0.102 29.867 29.762 0.005 0.000 1.375 48 H HN 0.178 nan 8.280 nan 0.000 0.563 49 K N 0.605 120.662 120.400 -0.570 0.000 2.063 49 K HA -0.056 4.264 4.320 0.000 0.000 0.208 49 K C 2.222 178.720 176.600 -0.171 0.000 1.048 49 K CA 1.368 57.400 56.287 -0.425 0.000 0.928 49 K CB -0.220 32.102 32.500 -0.297 0.000 0.713 49 K HN 0.234 nan 8.250 nan 0.000 0.442 50 I N 1.129 121.640 120.570 -0.100 0.000 2.090 50 I HA -0.283 3.887 4.170 0.000 0.000 0.236 50 I C 2.300 178.402 176.117 -0.024 0.000 1.064 50 I CA 1.555 62.830 61.300 -0.042 0.000 1.324 50 I CB -0.590 37.398 38.000 -0.019 0.000 1.044 50 I HN 0.142 nan 8.210 nan 0.000 0.399 51 R N 0.461 120.956 120.500 -0.007 0.000 2.127 51 R HA -0.170 4.170 4.340 0.000 0.000 0.238 51 R C 1.438 177.744 176.300 0.010 0.000 1.134 51 R CA 1.804 57.909 56.100 0.009 0.000 0.975 51 R CB -0.892 29.422 30.300 0.024 0.000 0.865 51 R HN 0.307 nan 8.270 nan 0.000 0.447 52 D N 1.162 121.565 120.400 0.005 0.000 2.123 52 D HA -0.085 4.555 4.640 0.000 0.000 0.200 52 D C 1.994 178.291 176.300 -0.004 0.000 0.976 52 D CA 0.825 54.832 54.000 0.012 0.000 0.831 52 D CB -0.127 40.688 40.800 0.025 0.000 0.974 52 D HN 0.198 nan 8.370 nan 0.000 0.469 53 L N 0.488 121.697 121.223 -0.023 0.000 2.109 53 L HA -0.130 4.210 4.340 0.000 0.000 0.207 53 L C 2.193 179.058 176.870 -0.008 0.000 1.086 53 L CA 1.118 55.947 54.840 -0.019 0.000 0.760 53 L CB 0.067 42.108 42.059 -0.029 0.000 0.910 53 L HN -0.069 nan 8.230 nan 0.000 0.437 54 K N -0.278 120.119 120.400 -0.005 0.000 1.969 54 K HA -0.196 4.124 4.320 0.000 0.000 0.216 54 K C 2.080 178.682 176.600 0.003 0.000 1.048 54 K CA 1.689 57.976 56.287 0.001 0.000 0.948 54 K CB -0.192 32.310 32.500 0.003 0.000 0.726 54 K HN 0.271 nan 8.250 nan 0.000 0.442 55 R N 0.853 121.357 120.500 0.005 0.000 2.200 55 R HA -0.132 4.208 4.340 0.000 0.000 0.234 55 R C 2.417 178.721 176.300 0.006 0.000 1.127 55 R CA 0.830 56.934 56.100 0.007 0.000 0.989 55 R CB -0.120 30.187 30.300 0.011 0.000 0.869 55 R HN 0.337 nan 8.270 nan 0.000 0.459 56 Q N 0.814 120.617 119.800 0.004 0.000 1.993 56 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 56 Q C 2.185 178.186 176.000 0.002 0.000 0.984 56 Q CA 1.283 57.087 55.803 0.003 0.000 0.837 56 Q CB -0.037 28.701 28.738 0.000 0.000 0.902 56 Q HN 0.291 nan 8.270 nan 0.000 0.423 57 I N 0.817 121.387 120.570 0.000 0.000 2.248 57 I HA -0.313 3.857 4.170 0.000 0.000 0.248 57 I C 2.362 178.480 176.117 0.001 0.000 1.107 57 I CA 1.339 62.639 61.300 -0.000 0.000 1.373 57 I CB -1.427 36.572 38.000 -0.000 0.000 1.055 57 I HN 0.126 nan 8.210 nan 0.000 0.418 58 A N 2.211 125.032 122.820 0.003 0.000 1.842 58 A HA -0.253 4.067 4.320 0.000 0.000 0.217 58 A C 2.414 180.000 177.584 0.003 0.000 1.206 58 A CA 2.388 54.427 52.037 0.003 0.000 0.630 58 A CB -0.885 18.118 19.000 0.004 0.000 0.839 58 A HN 0.500 nan 8.150 nan 0.000 0.447 59 R N 0.052 120.554 120.500 0.003 0.000 2.117 59 R HA -0.106 4.234 4.340 0.000 0.000 0.243 59 R C 1.993 178.294 176.300 0.002 0.000 1.143 59 R CA 1.678 57.780 56.100 0.003 0.000 0.968 59 R CB -0.979 29.323 30.300 0.004 0.000 0.863 59 R HN 0.518 nan 8.270 nan 0.000 0.444 60 L N 0.586 121.810 121.223 0.002 0.000 2.012 60 L HA -0.179 4.161 4.340 0.000 0.000 0.210 60 L C 2.492 179.362 176.870 0.000 0.000 1.073 60 L CA 0.842 55.682 54.840 0.001 0.000 0.748 60 L CB -0.545 41.514 42.059 -0.000 0.000 0.891 60 L HN 0.125 nan 8.230 nan 0.000 0.431 61 L N -0.333 120.891 121.223 0.001 0.000 2.141 61 L HA -0.052 4.288 4.340 0.000 0.000 0.209 61 L C 1.592 178.463 176.870 0.001 0.000 1.094 61 L CA 1.311 56.152 54.840 0.001 0.000 0.763 61 L CB -0.780 41.279 42.059 0.001 0.000 0.908 61 L HN 0.207 nan 8.230 nan 0.000 0.437 62 T N 0.000 114.555 114.554 0.001 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.101 62.100 0.002 0.000 0.000 62 T CB 0.000 68.869 68.868 0.002 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000