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 1dm0_1_I DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.693 174.700 -0.012 0.000 0.000 1 T CA 0.000 62.095 62.100 -0.009 0.000 0.000 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 2 P HA 0.629 nan 4.420 nan 0.000 0.301 2 P C -1.210 176.071 177.300 -0.031 0.000 1.350 2 P CA -0.481 62.606 63.100 -0.020 0.000 0.941 2 P CB 0.679 32.368 31.700 -0.018 0.000 1.128 3 D N 0.447 120.827 120.400 -0.033 0.000 2.531 3 D HA -0.023 4.616 4.640 -0.002 0.000 0.239 3 D C 0.828 177.096 176.300 -0.053 0.000 1.144 3 D CA 0.322 54.294 54.000 -0.046 0.000 0.869 3 D CB 0.347 41.121 40.800 -0.042 0.000 1.160 3 D HN 0.307 nan 8.370 nan 0.000 0.484 4 c N 3.288 121.843 118.600 -0.074 0.000 3.162 4 c HA 0.435 5.004 4.570 -0.002 0.000 0.253 4 c C 0.743 174.780 174.090 -0.088 0.000 1.906 4 c CA 0.034 56.316 56.329 -0.078 0.000 1.580 4 c CB 0.080 42.531 42.510 -0.097 0.000 1.529 4 c HN 0.407 nan 8.230 nan 0.000 0.769 5 V N 0.991 120.832 119.914 -0.121 0.000 3.234 5 V HA 0.696 4.815 4.120 -0.002 0.000 0.317 5 V C -0.859 175.159 176.094 -0.127 0.000 1.147 5 V CA 0.030 62.257 62.300 -0.122 0.000 1.037 5 V CB 2.127 33.859 31.823 -0.151 0.000 1.148 5 V HN 0.730 nan 8.190 nan 0.000 0.455 6 T N 1.902 116.388 114.554 -0.114 0.000 4.054 6 T HA 0.657 5.006 4.350 -0.002 0.000 0.353 6 T C -0.398 174.248 174.700 -0.090 0.000 0.979 6 T CA 0.171 62.208 62.100 -0.106 0.000 1.047 6 T CB 0.733 69.553 68.868 -0.079 0.000 1.121 6 T HN 1.352 nan 8.240 nan 0.000 0.469 7 G N 2.156 110.898 108.800 -0.097 0.000 2.428 7 G HA2 0.532 4.491 3.960 -0.002 0.000 0.305 7 G HA3 0.532 4.491 3.960 -0.002 0.000 0.305 7 G C -1.771 173.087 174.900 -0.070 0.000 1.260 7 G CA -0.850 44.206 45.100 -0.074 0.000 0.853 7 G HN 0.540 nan 8.290 nan 0.000 0.480 8 K N -0.486 119.883 120.400 -0.051 0.000 2.090 8 K HA 0.547 4.866 4.320 -0.002 0.000 0.250 8 K C -0.348 176.222 176.600 -0.050 0.000 1.004 8 K CA -0.531 55.736 56.287 -0.033 0.000 0.919 8 K CB 2.001 34.493 32.500 -0.013 0.000 1.045 8 K HN 0.178 nan 8.250 nan 0.000 0.471 9 V N 2.771 122.667 119.914 -0.030 0.000 2.372 9 V HA -0.014 4.105 4.120 -0.002 0.000 0.261 9 V C 1.613 177.683 176.094 -0.041 0.000 1.055 9 V CA 0.194 62.465 62.300 -0.048 0.000 0.930 9 V CB 0.628 32.448 31.823 -0.005 0.000 1.031 9 V HN 0.860 nan 8.190 nan 0.000 0.479 10 E N 4.669 124.806 120.200 -0.104 0.000 2.012 10 E HA -0.137 4.212 4.350 -0.002 0.000 0.197 10 E C -0.016 176.625 176.600 0.070 0.000 1.007 10 E CA 1.850 58.213 56.400 -0.061 0.000 0.816 10 E CB 0.213 29.821 29.700 -0.155 0.000 0.762 10 E HN 0.812 nan 8.360 nan 0.000 0.451 11 Y N -2.310 117.979 120.300 -0.018 0.000 2.641 11 Y HA 0.454 5.003 4.550 -0.003 0.000 0.333 11 Y C -1.022 174.851 175.900 -0.045 0.000 1.174 11 Y CA -0.955 57.135 58.100 -0.018 0.000 1.057 11 Y CB 0.837 39.285 38.460 -0.020 0.000 1.322 11 Y HN -0.096 nan 8.280 nan 0.000 0.457 12 T N -0.145 114.529 114.554 0.200 0.000 2.930 12 T HA 0.741 5.090 4.350 -0.002 0.000 0.290 12 T C -1.265 173.417 174.700 -0.030 0.000 1.052 12 T CA -1.049 61.026 62.100 -0.041 0.000 1.017 12 T CB 2.585 71.364 68.868 -0.149 0.000 1.137 12 T HN 0.835 nan 8.240 nan 0.000 0.511 13 K N 0.370 120.590 120.400 -0.299 0.000 2.523 13 K HA 0.372 4.691 4.320 -0.002 0.000 0.257 13 K C -2.179 174.274 176.600 -0.244 0.000 0.932 13 K CA -0.831 55.366 56.287 -0.149 0.000 0.812 13 K CB 2.517 35.021 32.500 0.007 0.000 1.326 13 K HN 0.784 nan 8.250 nan 0.000 0.433 14 Y N 4.247 124.512 120.300 -0.059 0.000 2.385 14 Y HA 0.314 4.863 4.550 -0.002 0.000 0.341 14 Y C -0.253 175.685 175.900 0.064 0.000 0.965 14 Y CA -0.515 57.656 58.100 0.118 0.000 1.180 14 Y CB 0.617 39.194 38.460 0.195 0.000 1.139 14 Y HN 0.574 nan 8.280 nan 0.000 0.502 15 N N 3.109 121.656 118.700 -0.255 0.000 2.347 15 N HA -0.022 4.717 4.740 -0.002 0.000 0.253 15 N C 0.537 175.977 175.510 -0.117 0.000 1.274 15 N CA 0.076 53.035 53.050 -0.151 0.000 0.941 15 N CB 0.636 39.015 38.487 -0.179 0.000 1.200 15 N HN 0.809 nan 8.380 nan 0.000 0.514 16 D N -0.769 119.606 120.400 -0.041 0.000 2.347 16 D HA -0.099 4.540 4.640 -0.002 0.000 0.215 16 D C -0.022 176.279 176.300 0.000 0.000 0.976 16 D CA 0.548 54.556 54.000 0.012 0.000 0.884 16 D CB 0.023 40.834 40.800 0.018 0.000 0.915 16 D HN 0.509 nan 8.370 nan 0.000 0.526 17 D N -0.583 119.787 120.400 -0.049 0.000 2.427 17 D HA 0.018 4.657 4.640 -0.002 0.000 0.224 17 D C -0.084 176.219 176.300 0.005 0.000 1.157 17 D CA -0.159 53.832 54.000 -0.014 0.000 0.828 17 D CB -0.356 40.418 40.800 -0.044 0.000 0.974 17 D HN 0.137 nan 8.370 nan 0.000 0.498 18 D N -0.008 120.342 120.400 -0.083 0.000 3.077 18 D HA -0.170 4.469 4.640 -0.002 0.000 0.217 18 D C -0.097 176.125 176.300 -0.131 0.000 1.162 18 D CA 1.454 55.346 54.000 -0.179 0.000 0.943 18 D CB -1.970 38.902 40.800 0.120 0.000 1.122 18 D HN 0.538 nan 8.370 nan 0.000 0.413 19 T N -1.537 112.959 114.554 -0.097 0.000 2.899 19 T HA 0.475 4.824 4.350 -0.002 0.000 0.295 19 T C -0.126 174.578 174.700 0.007 0.000 1.033 19 T CA -0.621 61.495 62.100 0.027 0.000 1.084 19 T CB 1.712 70.527 68.868 -0.088 0.000 0.979 19 T HN 0.080 nan 8.240 nan 0.000 0.532 20 F N 0.630 120.579 119.950 -0.002 0.000 2.520 20 F HA 0.557 5.083 4.527 -0.002 0.000 0.322 20 F C -0.210 175.703 175.800 0.188 0.000 1.103 20 F CA -0.739 57.279 58.000 0.031 0.000 0.926 20 F CB 2.229 41.291 39.000 0.104 0.000 1.154 20 F HN 0.688 nan 8.300 nan 0.000 0.453 21 T N 5.275 119.779 114.554 -0.084 0.000 2.792 21 T HA 0.548 4.897 4.350 -0.002 0.000 0.280 21 T C -1.186 173.448 174.700 -0.110 0.000 0.990 21 T CA -0.485 61.657 62.100 0.069 0.000 0.960 21 T CB 1.514 70.417 68.868 0.058 0.000 0.939 21 T HN 0.493 nan 8.240 nan 0.000 0.439 22 V N 3.149 123.071 119.914 0.013 0.000 2.881 22 V HA 0.889 5.008 4.120 -0.002 0.000 0.316 22 V C -1.155 174.780 176.094 -0.265 0.000 1.070 22 V CA -0.908 61.312 62.300 -0.133 0.000 0.976 22 V CB 1.984 33.772 31.823 -0.059 0.000 1.038 22 V HN 0.745 nan 8.190 nan 0.000 0.446 23 K N 4.384 124.526 120.400 -0.429 0.000 2.621 23 K HA 0.607 4.926 4.320 -0.002 0.000 0.233 23 K C -1.942 174.432 176.600 -0.377 0.000 0.972 23 K CA -0.303 55.674 56.287 -0.516 0.000 0.988 23 K CB 1.230 33.051 32.500 -1.131 0.000 1.187 23 K HN 0.460 nan 8.250 nan 0.000 0.471 24 V N 3.941 123.688 119.914 -0.279 0.000 2.495 24 V HA 0.764 4.883 4.120 -0.002 0.000 0.298 24 V C 1.057 177.050 176.094 -0.169 0.000 1.031 24 V CA 0.263 62.437 62.300 -0.209 0.000 0.871 24 V CB 0.709 32.398 31.823 -0.222 0.000 0.988 24 V HN 0.999 nan 8.190 nan 0.000 0.432 25 G N 4.963 113.690 108.800 -0.122 0.000 2.557 25 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.292 25 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.292 25 G C 0.372 175.227 174.900 -0.074 0.000 1.162 25 G CA 0.729 45.776 45.100 -0.089 0.000 0.964 25 G HN 1.033 nan 8.290 nan 0.000 0.541 26 D N 0.450 120.810 120.400 -0.067 0.000 2.520 26 D HA 0.210 4.849 4.640 -0.002 0.000 0.223 26 D C 0.664 176.939 176.300 -0.042 0.000 1.186 26 D CA 0.414 54.389 54.000 -0.042 0.000 0.821 26 D CB 0.174 40.959 40.800 -0.025 0.000 1.072 26 D HN 0.607 nan 8.370 nan 0.000 0.518 27 K N 0.406 120.763 120.400 -0.072 0.000 2.139 27 K HA 0.480 4.799 4.320 -0.002 0.000 0.243 27 K C -0.418 176.124 176.600 -0.097 0.000 0.983 27 K CA -0.574 55.672 56.287 -0.067 0.000 0.890 27 K CB 2.066 34.515 32.500 -0.084 0.000 1.090 27 K HN -0.039 nan 8.250 nan 0.000 0.445 28 E N 2.392 122.557 120.200 -0.058 0.000 2.580 28 E HA 0.234 4.583 4.350 -0.002 0.000 0.248 28 E C -1.241 175.363 176.600 0.007 0.000 1.018 28 E CA -0.187 56.181 56.400 -0.053 0.000 0.775 28 E CB 0.609 30.320 29.700 0.017 0.000 1.378 28 E HN 0.405 nan 8.360 nan 0.000 0.401 29 L N 3.326 124.531 121.223 -0.031 0.000 2.331 29 L HA 0.652 4.991 4.340 -0.002 0.000 0.268 29 L C -0.127 176.921 176.870 0.296 0.000 1.015 29 L CA -1.040 53.832 54.840 0.053 0.000 0.807 29 L CB 0.849 42.849 42.059 -0.097 0.000 1.293 29 L HN 0.375 nan 8.230 nan 0.000 0.451 30 F N -1.950 118.182 119.950 0.304 0.000 2.664 30 F HA 0.879 5.404 4.527 -0.002 0.000 0.329 30 F C -0.475 175.370 175.800 0.074 0.000 1.090 30 F CA -0.750 57.418 58.000 0.280 0.000 0.978 30 F CB 1.884 40.948 39.000 0.107 0.000 1.378 30 F HN 0.304 nan 8.300 nan 0.000 0.495 31 T N -0.431 114.136 114.554 0.022 0.000 2.900 31 T HA 0.327 4.676 4.350 -0.002 0.000 0.303 31 T C -0.532 174.234 174.700 0.109 0.000 1.142 31 T CA -0.389 61.467 62.100 -0.407 0.000 1.007 31 T CB 1.370 69.629 68.868 -1.016 0.000 1.156 31 T HN 0.975 nan 8.240 nan 0.000 0.490 32 N N 1.024 119.750 118.700 0.042 0.000 2.187 32 N HA 0.123 4.862 4.740 -0.002 0.000 0.212 32 N C -0.139 175.416 175.510 0.075 0.000 1.152 32 N CA -0.703 52.425 53.050 0.129 0.000 0.872 32 N CB 0.432 38.988 38.487 0.114 0.000 1.025 32 N HN 0.073 nan 8.380 nan 0.000 0.514 33 R N 1.038 121.556 120.500 0.030 0.000 2.325 33 R HA 0.033 4.372 4.340 -0.002 0.000 0.323 33 R C 0.012 176.437 176.300 0.208 0.000 1.177 33 R CA -0.569 55.558 56.100 0.044 0.000 1.018 33 R CB -0.605 29.685 30.300 -0.016 0.000 1.070 33 R HN 0.383 nan 8.270 nan 0.000 0.495 34 W N 2.018 123.302 121.300 -0.028 0.000 2.279 34 W HA -0.242 4.417 4.660 -0.002 0.000 0.298 34 W C 1.212 177.700 176.519 -0.053 0.000 1.228 34 W CA 1.121 58.449 57.345 -0.029 0.000 1.230 34 W CB -0.578 28.877 29.460 -0.009 0.000 1.138 34 W HN 0.564 nan 8.180 nan 0.000 0.532 35 N N -0.353 118.457 118.700 0.182 0.000 2.457 35 N HA -0.032 4.707 4.740 -0.002 0.000 0.180 35 N C 1.730 177.269 175.510 0.047 0.000 1.050 35 N CA 0.875 53.977 53.050 0.085 0.000 0.906 35 N CB -0.617 37.915 38.487 0.074 0.000 0.968 35 N HN 0.240 nan 8.380 nan 0.000 0.445 36 L N 1.381 122.646 121.223 0.069 0.000 2.109 36 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 36 L C 2.373 179.260 176.870 0.028 0.000 1.086 36 L CA 0.917 55.830 54.840 0.122 0.000 0.760 36 L CB -0.510 41.664 42.059 0.191 0.000 0.910 36 L HN 0.106 nan 8.230 nan 0.000 0.437 37 Q N -0.122 119.552 119.800 -0.210 0.000 2.217 37 Q HA -0.222 4.117 4.340 -0.002 0.000 0.209 37 Q C 2.204 177.976 176.000 -0.380 0.000 0.988 37 Q CA 2.017 57.372 55.803 -0.746 0.000 0.878 37 Q CB -0.202 28.016 28.738 -0.866 0.000 0.909 37 Q HN 0.512 nan 8.270 nan 0.000 0.424 38 S N 0.144 115.744 115.700 -0.166 0.000 2.470 38 S HA 0.097 4.566 4.470 -0.002 0.000 0.222 38 S C 1.918 176.511 174.600 -0.013 0.000 1.024 38 S CA 0.056 58.207 58.200 -0.082 0.000 0.931 38 S CB 0.096 63.249 63.200 -0.078 0.000 0.791 38 S HN 0.221 nan 8.310 nan 0.000 0.513 39 L N 1.395 122.618 121.223 -0.000 0.000 2.017 39 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 39 L C 2.293 179.272 176.870 0.181 0.000 1.073 39 L CA 1.192 56.022 54.840 -0.017 0.000 0.745 39 L CB -0.740 41.283 42.059 -0.060 0.000 0.894 39 L HN 0.287 nan 8.230 nan 0.000 0.432 40 L N -0.234 121.164 121.223 0.292 0.000 1.955 40 L HA -0.266 4.073 4.340 -0.002 0.000 0.213 40 L C 2.489 179.542 176.870 0.304 0.000 1.072 40 L CA 1.325 56.393 54.840 0.381 0.000 0.755 40 L CB -0.496 41.859 42.059 0.495 0.000 0.888 40 L HN 0.251 nan 8.230 nan 0.000 0.432 41 L N -1.278 120.121 121.223 0.294 0.000 2.642 41 L HA -0.155 4.184 4.340 -0.002 0.000 0.236 41 L C 2.165 179.124 176.870 0.149 0.000 1.169 41 L CA 0.706 55.690 54.840 0.240 0.000 0.851 41 L CB 0.021 42.227 42.059 0.244 0.000 0.968 41 L HN 0.143 nan 8.230 nan 0.000 0.453 42 S N -1.506 114.273 115.700 0.132 0.000 2.502 42 S HA 0.207 4.676 4.470 -0.002 0.000 0.228 42 S C 1.942 176.604 174.600 0.105 0.000 1.061 42 S CA 0.557 58.808 58.200 0.085 0.000 0.935 42 S CB 0.274 63.498 63.200 0.039 0.000 0.809 42 S HN 0.595 nan 8.310 nan 0.000 0.510 43 A N 1.243 124.164 122.820 0.168 0.000 1.930 43 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 43 A C 1.976 179.637 177.584 0.128 0.000 1.175 43 A CA 1.501 53.650 52.037 0.186 0.000 0.627 43 A CB -0.662 18.516 19.000 0.298 0.000 0.815 43 A HN 0.570 nan 8.150 nan 0.000 0.443 44 Q N -0.320 119.559 119.800 0.132 0.000 2.096 44 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 44 Q C 1.844 177.893 176.000 0.082 0.000 0.982 44 Q CA 1.839 57.703 55.803 0.101 0.000 0.850 44 Q CB -0.219 28.591 28.738 0.120 0.000 0.901 44 Q HN 0.711 nan 8.270 nan 0.000 0.422 45 I N 0.223 120.842 120.570 0.082 0.000 2.676 45 I HA -0.150 4.019 4.170 -0.002 0.000 0.259 45 I C 1.709 177.856 176.117 0.051 0.000 1.194 45 I CA 1.406 62.744 61.300 0.063 0.000 1.473 45 I CB 0.044 38.078 38.000 0.057 0.000 1.096 45 I HN 0.337 nan 8.210 nan 0.000 0.443 46 T N -2.968 111.619 114.554 0.055 0.000 3.044 46 T HA 0.317 4.666 4.350 -0.002 0.000 0.260 46 T C 1.253 175.980 174.700 0.045 0.000 1.019 46 T CA 0.241 62.368 62.100 0.045 0.000 0.921 46 T CB 0.622 69.517 68.868 0.045 0.000 1.053 46 T HN 0.369 nan 8.240 nan 0.000 0.533 47 G N 2.285 111.115 108.800 0.050 0.000 2.324 47 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.292 47 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.292 47 G C -0.125 174.801 174.900 0.043 0.000 1.079 47 G CA 0.064 45.188 45.100 0.041 0.000 1.026 47 G HN 0.565 nan 8.290 nan 0.000 0.506 48 M N 0.135 119.773 119.600 0.063 0.000 2.288 48 M HA 0.340 4.819 4.480 -0.002 0.000 0.334 48 M C 0.634 176.962 176.300 0.048 0.000 1.150 48 M CA 0.080 55.426 55.300 0.076 0.000 1.118 48 M CB 1.103 33.788 32.600 0.143 0.000 1.501 48 M HN 0.185 nan 8.290 nan 0.000 0.462 49 T N 2.458 117.030 114.554 0.031 0.000 2.795 49 T HA 0.537 4.886 4.350 -0.002 0.000 0.282 49 T C -0.670 174.004 174.700 -0.043 0.000 0.980 49 T CA -0.686 61.407 62.100 -0.011 0.000 1.012 49 T CB 0.922 69.784 68.868 -0.010 0.000 0.936 49 T HN 0.559 nan 8.240 nan 0.000 0.457 50 V N 1.129 120.980 119.914 -0.106 0.000 2.789 50 V HA 0.810 4.929 4.120 -0.002 0.000 0.311 50 V C -0.439 175.535 176.094 -0.200 0.000 1.073 50 V CA -0.641 61.533 62.300 -0.209 0.000 0.921 50 V CB 2.195 33.819 31.823 -0.331 0.000 1.009 50 V HN 0.743 nan 8.190 nan 0.000 0.426 51 T N 6.488 120.919 114.554 -0.205 0.000 2.771 51 T HA 0.659 5.008 4.350 -0.002 0.000 0.281 51 T C -0.225 174.357 174.700 -0.197 0.000 0.982 51 T CA -0.203 61.798 62.100 -0.165 0.000 0.978 51 T CB 0.772 69.574 68.868 -0.109 0.000 0.930 51 T HN 0.648 nan 8.240 nan 0.000 0.447 52 I N 3.706 124.151 120.570 -0.208 0.000 2.377 52 I HA 0.437 4.606 4.170 -0.002 0.000 0.293 52 I C -0.108 175.931 176.117 -0.130 0.000 0.987 52 I CA -0.962 60.205 61.300 -0.222 0.000 1.185 52 I CB 1.729 39.480 38.000 -0.413 0.000 1.341 52 I HN 0.440 nan 8.210 nan 0.000 0.455 53 K N 3.987 124.352 120.400 -0.058 0.000 2.450 53 K HA 0.595 4.914 4.320 -0.002 0.000 0.257 53 K C -0.571 176.021 176.600 -0.014 0.000 0.953 53 K CA -0.533 55.731 56.287 -0.038 0.000 0.844 53 K CB 2.313 34.799 32.500 -0.024 0.000 1.103 53 K HN 0.592 nan 8.250 nan 0.000 0.429 54 T N 0.566 115.100 114.554 -0.033 0.000 2.894 54 T HA 0.253 4.603 4.350 -0.002 0.000 0.309 54 T C -0.582 174.093 174.700 -0.041 0.000 1.208 54 T CA -0.737 61.344 62.100 -0.032 0.000 1.016 54 T CB 1.202 70.042 68.868 -0.047 0.000 1.192 54 T HN 0.605 nan 8.240 nan 0.000 0.491 55 N N 1.416 120.097 118.700 -0.033 0.000 2.314 55 N HA 0.411 5.150 4.740 -0.002 0.000 0.200 55 N C 0.266 175.770 175.510 -0.009 0.000 1.135 55 N CA 0.088 53.129 53.050 -0.015 0.000 0.835 55 N CB 0.404 38.889 38.487 -0.002 0.000 0.989 55 N HN 0.606 nan 8.380 nan 0.000 0.478 56 A N -0.017 122.761 122.820 -0.069 0.000 3.105 56 A HA 0.171 4.490 4.320 -0.002 0.000 0.297 56 A C 0.229 177.625 177.584 -0.314 0.000 0.977 56 A CA -0.463 51.477 52.037 -0.162 0.000 1.020 56 A CB -0.530 18.334 19.000 -0.225 0.000 1.098 56 A HN 0.390 nan 8.150 nan 0.000 0.497 57 c N 2.158 120.687 118.600 -0.118 0.000 2.980 57 c HA 0.330 4.899 4.570 -0.002 0.000 0.486 57 c C 0.642 174.714 174.090 -0.030 0.000 1.258 57 c CA -0.025 56.245 56.329 -0.098 0.000 1.481 57 c CB -2.858 39.623 42.510 -0.048 0.000 1.742 57 c HN 0.703 nan 8.230 nan 0.000 0.617 58 H N -1.079 117.984 119.070 -0.012 0.000 2.679 58 H HA 0.446 5.001 4.556 -0.001 0.000 0.367 58 H C -0.114 175.219 175.328 0.010 0.000 1.162 58 H CA -1.046 55.002 56.048 -0.000 0.000 1.181 58 H CB 0.118 29.886 29.762 0.010 0.000 1.693 58 H HN 0.151 nan 8.280 nan 0.000 0.538 59 N N 0.661 119.451 118.700 0.149 0.000 2.353 59 N HA 0.063 4.802 4.740 -0.002 0.000 0.248 59 N C 0.928 176.550 175.510 0.186 0.000 1.240 59 N CA 1.831 54.946 53.050 0.108 0.000 0.862 59 N CB 0.430 38.974 38.487 0.095 0.000 1.086 59 N HN 1.082 nan 8.380 nan 0.000 0.453 60 G N 0.965 109.857 108.800 0.153 0.000 2.168 60 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.263 60 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.263 60 G C 0.474 175.518 174.900 0.240 0.000 0.977 60 G CA 0.200 45.444 45.100 0.240 0.000 0.659 60 G HN 0.849 nan 8.290 nan 0.000 0.533 61 G N -0.113 108.657 108.800 -0.051 0.000 2.444 61 G HA2 0.671 4.630 3.960 -0.002 0.000 0.268 61 G HA3 0.671 4.630 3.960 -0.002 0.000 0.268 61 G C 0.571 175.245 174.900 -0.378 0.000 1.203 61 G CA 0.391 45.251 45.100 -0.400 0.000 0.835 61 G HN 1.160 nan 8.290 nan 0.000 0.543 62 G N -0.056 108.441 108.800 -0.506 0.000 2.395 62 G HA2 0.594 4.553 3.960 -0.002 0.000 0.283 62 G HA3 0.594 4.553 3.960 -0.002 0.000 0.283 62 G C -0.564 174.119 174.900 -0.362 0.000 1.178 62 G CA -0.469 44.106 45.100 -0.874 0.000 0.837 62 G HN 0.767 nan 8.290 nan 0.000 0.518 63 F N 0.144 119.812 119.950 -0.469 0.000 2.618 63 F HA 0.852 5.377 4.527 -0.003 0.000 0.332 63 F C 0.488 176.193 175.800 -0.159 0.000 1.061 63 F CA -1.393 56.458 58.000 -0.248 0.000 0.974 63 F CB 1.987 40.871 39.000 -0.192 0.000 1.310 63 F HN 0.346 nan 8.300 nan 0.000 0.491 64 S N -1.080 114.548 115.700 -0.120 0.000 3.113 64 S HA 0.137 4.606 4.470 -0.002 0.000 0.265 64 S C -0.457 174.140 174.600 -0.006 0.000 1.079 64 S CA 0.233 58.347 58.200 -0.143 0.000 0.892 64 S CB -0.234 62.916 63.200 -0.083 0.000 0.880 64 S HN 0.827 nan 8.310 nan 0.000 0.444 65 E N 0.947 121.192 120.200 0.076 0.000 2.202 65 E HA 0.723 5.072 4.350 -0.002 0.000 0.272 65 E C -1.094 175.573 176.600 0.112 0.000 0.951 65 E CA -0.683 55.768 56.400 0.085 0.000 0.813 65 E CB 1.965 31.692 29.700 0.045 0.000 1.151 65 E HN 0.080 nan 8.360 nan 0.000 0.398 66 V N 3.095 123.051 119.914 0.070 0.000 3.147 66 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 66 V C -0.749 175.284 176.094 -0.102 0.000 1.209 66 V CA -0.840 61.421 62.300 -0.065 0.000 1.023 66 V CB 2.121 33.871 31.823 -0.122 0.000 1.059 66 V HN 0.730 nan 8.190 nan 0.000 0.435 67 I N 2.714 123.152 120.570 -0.220 0.000 2.439 67 I HA 0.424 4.593 4.170 -0.002 0.000 0.283 67 I C -1.404 174.610 176.117 -0.172 0.000 1.023 67 I CA -0.194 61.058 61.300 -0.081 0.000 1.100 67 I CB 1.584 39.558 38.000 -0.044 0.000 1.238 67 I HN 0.425 nan 8.210 nan 0.000 0.445 68 F N 6.209 126.171 119.950 0.020 0.000 2.375 68 F HA 0.440 4.969 4.527 0.003 0.000 0.362 68 F C 0.964 176.770 175.800 0.010 0.000 1.129 68 F CA -0.531 57.479 58.000 0.017 0.000 1.154 68 F CB 0.350 39.364 39.000 0.024 0.000 1.205 68 F HN 0.355 nan 8.300 nan 0.000 0.513 69 R N 0.000 120.572 120.500 0.120 0.000 2.786 69 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 69 R CA 0.000 56.147 56.100 0.078 0.000 0.921 69 R CB 0.000 30.319 30.300 0.031 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535