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 1r4q_1_D 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 -0.011 0.000 0.000 1 T CA 0.000 62.096 62.100 -0.006 0.000 0.000 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 2 P HA 0.541 nan 4.420 nan 0.000 0.281 2 P C -1.176 176.106 177.300 -0.031 0.000 1.264 2 P CA -0.496 62.593 63.100 -0.018 0.000 0.824 2 P CB 0.575 32.267 31.700 -0.013 0.000 1.092 3 D N 0.156 120.534 120.400 -0.036 0.000 2.401 3 D HA 0.021 4.659 4.640 -0.003 0.000 0.254 3 D C 0.934 177.199 176.300 -0.058 0.000 1.192 3 D CA -0.068 53.901 54.000 -0.052 0.000 0.885 3 D CB 0.339 41.110 40.800 -0.048 0.000 1.147 3 D HN 0.316 nan 8.370 nan 0.000 0.478 4 c N 3.224 121.774 118.600 -0.082 0.000 2.587 4 c HA 0.306 4.874 4.570 -0.003 0.000 0.287 4 c C 0.309 174.342 174.090 -0.095 0.000 1.374 4 c CA 0.366 56.643 56.329 -0.087 0.000 1.770 4 c CB -0.088 42.356 42.510 -0.111 0.000 2.137 4 c HN 0.518 nan 8.230 nan 0.000 0.550 5 V N -0.572 119.266 119.914 -0.128 0.000 2.971 5 V HA 0.683 4.801 4.120 -0.003 0.000 0.309 5 V C -0.847 175.170 176.094 -0.128 0.000 1.130 5 V CA -0.140 62.088 62.300 -0.120 0.000 0.964 5 V CB 1.224 32.965 31.823 -0.137 0.000 1.029 5 V HN 0.312 nan 8.190 nan 0.000 0.427 6 T N 2.097 116.591 114.554 -0.099 0.000 2.848 6 T HA 0.946 5.294 4.350 -0.003 0.000 0.285 6 T C 0.114 174.768 174.700 -0.078 0.000 0.995 6 T CA 0.155 62.199 62.100 -0.093 0.000 0.970 6 T CB 1.301 70.127 68.868 -0.071 0.000 0.976 6 T HN 1.770 nan 8.240 nan 0.000 0.441 7 G N 1.981 110.734 108.800 -0.078 0.000 2.315 7 G HA2 0.355 4.313 3.960 -0.003 0.000 0.294 7 G HA3 0.355 4.313 3.960 -0.003 0.000 0.294 7 G C -1.794 173.075 174.900 -0.052 0.000 1.300 7 G CA -1.013 44.052 45.100 -0.058 0.000 0.843 7 G HN 0.612 nan 8.290 nan 0.000 0.527 8 K N -0.360 120.020 120.400 -0.034 0.000 2.202 8 K HA 0.480 4.798 4.320 -0.003 0.000 0.264 8 K C 0.081 176.661 176.600 -0.034 0.000 1.010 8 K CA -0.530 55.746 56.287 -0.018 0.000 0.940 8 K CB 1.874 34.374 32.500 -0.001 0.000 0.983 8 K HN 0.224 nan 8.250 nan 0.000 0.475 9 V N 3.157 123.062 119.914 -0.016 0.000 2.421 9 V HA -0.050 4.068 4.120 -0.003 0.000 0.271 9 V C 1.627 177.703 176.094 -0.031 0.000 1.031 9 V CA 0.443 62.723 62.300 -0.033 0.000 1.032 9 V CB 0.511 32.349 31.823 0.024 0.000 1.009 9 V HN 0.859 nan 8.190 nan 0.000 0.477 10 E N 4.328 124.476 120.200 -0.087 0.000 2.072 10 E HA -0.062 4.286 4.350 -0.003 0.000 0.190 10 E C -0.075 176.558 176.600 0.056 0.000 0.982 10 E CA 1.085 57.465 56.400 -0.033 0.000 0.803 10 E CB 0.371 30.034 29.700 -0.062 0.000 0.755 10 E HN 0.819 nan 8.360 nan 0.000 0.453 11 Y N -2.019 118.280 120.300 -0.002 0.000 2.641 11 Y HA 0.423 4.971 4.550 -0.004 0.000 0.333 11 Y C -1.129 174.750 175.900 -0.034 0.000 1.174 11 Y CA -1.092 57.002 58.100 -0.010 0.000 1.057 11 Y CB 0.775 39.222 38.460 -0.021 0.000 1.322 11 Y HN -0.135 nan 8.280 nan 0.000 0.457 12 T N 0.013 114.692 114.554 0.210 0.000 2.906 12 T HA 0.671 5.019 4.350 -0.003 0.000 0.295 12 T C -1.462 173.192 174.700 -0.076 0.000 1.061 12 T CA -0.950 61.123 62.100 -0.045 0.000 1.000 12 T CB 2.338 71.151 68.868 -0.092 0.000 1.103 12 T HN 0.951 nan 8.240 nan 0.000 0.486 13 K N 1.628 121.833 120.400 -0.326 0.000 2.471 13 K HA 0.378 4.696 4.320 -0.003 0.000 0.252 13 K C -1.900 174.494 176.600 -0.342 0.000 0.938 13 K CA -0.924 55.245 56.287 -0.197 0.000 0.796 13 K CB 1.860 34.335 32.500 -0.042 0.000 1.161 13 K HN 0.776 nan 8.250 nan 0.000 0.425 14 Y N 5.276 125.446 120.300 -0.216 0.000 2.477 14 Y HA 0.242 4.789 4.550 -0.004 0.000 0.349 14 Y C -0.358 175.518 175.900 -0.040 0.000 0.977 14 Y CA -0.388 57.678 58.100 -0.057 0.000 1.214 14 Y CB 0.389 38.896 38.460 0.078 0.000 1.124 14 Y HN 0.567 nan 8.280 nan 0.000 0.521 15 N N 4.112 122.647 118.700 -0.275 0.000 2.467 15 N HA -0.045 4.693 4.740 -0.003 0.000 0.262 15 N C 0.629 176.045 175.510 -0.157 0.000 1.234 15 N CA 0.146 53.095 53.050 -0.168 0.000 0.952 15 N CB 0.988 39.380 38.487 -0.158 0.000 1.158 15 N HN 0.834 nan 8.380 nan 0.000 0.463 16 D N 0.152 120.527 120.400 -0.042 0.000 2.117 16 D HA -0.187 4.451 4.640 -0.003 0.000 0.197 16 D C 0.372 176.664 176.300 -0.013 0.000 0.987 16 D CA 1.138 55.145 54.000 0.011 0.000 0.829 16 D CB -0.013 40.798 40.800 0.020 0.000 0.961 16 D HN 0.621 nan 8.370 nan 0.000 0.460 17 D N -0.606 119.765 120.400 -0.047 0.000 2.346 17 D HA -0.053 4.585 4.640 -0.003 0.000 0.248 17 D C -0.142 176.124 176.300 -0.057 0.000 1.173 17 D CA 0.141 54.130 54.000 -0.020 0.000 0.878 17 D CB -0.474 40.319 40.800 -0.011 0.000 0.919 17 D HN 0.145 nan 8.370 nan 0.000 0.513 18 D N -0.387 119.904 120.400 -0.183 0.000 2.911 18 D HA -0.174 4.464 4.640 -0.003 0.000 0.227 18 D C 0.131 176.109 176.300 -0.537 0.000 1.164 18 D CA 1.469 55.211 54.000 -0.429 0.000 0.782 18 D CB -1.719 38.991 40.800 -0.150 0.000 1.094 18 D HN 0.621 nan 8.370 nan 0.000 0.425 19 T N -2.853 111.505 114.554 -0.328 0.000 2.880 19 T HA 0.680 5.028 4.350 -0.003 0.000 0.279 19 T C -0.185 174.441 174.700 -0.123 0.000 0.990 19 T CA -0.849 61.161 62.100 -0.151 0.000 0.938 19 T CB 2.075 71.021 68.868 0.129 0.000 1.206 19 T HN 0.035 nan 8.240 nan 0.000 0.573 20 F N 0.331 120.197 119.950 -0.139 0.000 2.573 20 F HA 0.515 5.040 4.527 -0.003 0.000 0.316 20 F C -0.528 175.331 175.800 0.098 0.000 1.148 20 F CA -0.423 57.528 58.000 -0.082 0.000 0.940 20 F CB 2.010 40.955 39.000 -0.092 0.000 1.214 20 F HN 0.753 nan 8.300 nan 0.000 0.448 21 T N 5.104 119.545 114.554 -0.187 0.000 2.902 21 T HA 0.668 5.016 4.350 -0.003 0.000 0.283 21 T C -1.200 173.444 174.700 -0.094 0.000 1.009 21 T CA -0.569 61.534 62.100 0.004 0.000 1.051 21 T CB 1.824 70.703 68.868 0.019 0.000 0.999 21 T HN 0.466 nan 8.240 nan 0.000 0.474 22 V N 2.116 122.038 119.914 0.012 0.000 2.925 22 V HA 0.758 4.876 4.120 -0.003 0.000 0.311 22 V C -1.443 174.479 176.094 -0.286 0.000 1.104 22 V CA -0.973 61.262 62.300 -0.108 0.000 0.954 22 V CB 2.317 34.168 31.823 0.046 0.000 1.022 22 V HN 0.767 nan 8.190 nan 0.000 0.427 23 K N 4.386 124.476 120.400 -0.516 0.000 2.449 23 K HA 0.730 5.048 4.320 -0.003 0.000 0.257 23 K C -1.779 174.616 176.600 -0.341 0.000 0.989 23 K CA -0.279 55.667 56.287 -0.569 0.000 0.916 23 K CB 1.404 33.169 32.500 -1.224 0.000 1.136 23 K HN 0.463 nan 8.250 nan 0.000 0.439 24 V N 4.000 123.769 119.914 -0.242 0.000 2.656 24 V HA 0.718 4.836 4.120 -0.003 0.000 0.307 24 V C 0.948 176.958 176.094 -0.140 0.000 1.051 24 V CA -0.005 62.188 62.300 -0.179 0.000 0.893 24 V CB 0.980 32.687 31.823 -0.193 0.000 0.999 24 V HN 0.993 nan 8.190 nan 0.000 0.426 25 G N 4.983 113.722 108.800 -0.101 0.000 2.602 25 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.310 25 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.310 25 G C 0.367 175.230 174.900 -0.062 0.000 1.183 25 G CA 1.329 46.385 45.100 -0.074 0.000 0.979 25 G HN 1.193 nan 8.290 nan 0.000 0.545 26 D N -0.330 120.037 120.400 -0.056 0.000 2.500 26 D HA 0.264 4.901 4.640 -0.003 0.000 0.218 26 D C 0.640 176.917 176.300 -0.038 0.000 1.140 26 D CA 0.141 54.120 54.000 -0.036 0.000 0.830 26 D CB 0.274 41.064 40.800 -0.017 0.000 1.055 26 D HN 0.418 nan 8.370 nan 0.000 0.512 27 K N 0.963 121.326 120.400 -0.061 0.000 2.118 27 K HA 0.343 4.660 4.320 -0.003 0.000 0.267 27 K C -0.409 176.140 176.600 -0.085 0.000 0.991 27 K CA -0.347 55.907 56.287 -0.055 0.000 0.916 27 K CB 1.720 34.178 32.500 -0.070 0.000 1.041 27 K HN 0.232 nan 8.250 nan 0.000 0.455 28 E N 3.714 123.889 120.200 -0.042 0.000 2.102 28 E HA 0.304 4.652 4.350 -0.003 0.000 0.263 28 E C -1.061 175.555 176.600 0.026 0.000 0.894 28 E CA -0.396 55.978 56.400 -0.044 0.000 0.746 28 E CB 0.458 30.167 29.700 0.015 0.000 1.129 28 E HN 0.383 nan 8.360 nan 0.000 0.416 29 L N 3.762 125.003 121.223 0.029 0.000 2.286 29 L HA 0.684 5.022 4.340 -0.003 0.000 0.265 29 L C -0.472 176.650 176.870 0.420 0.000 1.012 29 L CA -1.244 53.710 54.840 0.190 0.000 0.818 29 L CB 1.018 43.086 42.059 0.014 0.000 1.337 29 L HN 0.489 nan 8.230 nan 0.000 0.438 30 F N -1.752 118.371 119.950 0.288 0.000 2.629 30 F HA 0.885 5.410 4.527 -0.004 0.000 0.316 30 F C -0.528 175.289 175.800 0.027 0.000 1.081 30 F CA -0.990 57.152 58.000 0.236 0.000 0.954 30 F CB 1.732 40.771 39.000 0.065 0.000 1.337 30 F HN 0.414 nan 8.300 nan 0.000 0.474 31 T N 0.228 114.514 114.554 -0.445 0.000 2.896 31 T HA 0.389 4.737 4.350 -0.003 0.000 0.297 31 T C -0.449 174.040 174.700 -0.352 0.000 1.108 31 T CA -0.427 61.184 62.100 -0.815 0.000 1.004 31 T CB 1.309 69.532 68.868 -1.075 0.000 1.159 31 T HN 0.955 nan 8.240 nan 0.000 0.499 32 N N 1.455 119.971 118.700 -0.307 0.000 2.170 32 N HA 0.065 4.803 4.740 -0.003 0.000 0.222 32 N C -0.462 175.027 175.510 -0.035 0.000 1.218 32 N CA -0.608 52.380 53.050 -0.104 0.000 0.889 32 N CB 0.521 38.996 38.487 -0.019 0.000 1.083 32 N HN 0.289 nan 8.380 nan 0.000 0.520 33 R N 0.921 121.355 120.500 -0.110 0.000 2.248 33 R HA 0.092 4.430 4.340 -0.003 0.000 0.337 33 R C 0.171 176.501 176.300 0.049 0.000 1.106 33 R CA -0.579 55.524 56.100 0.006 0.000 0.959 33 R CB -0.290 29.970 30.300 -0.068 0.000 1.075 33 R HN 0.217 nan 8.270 nan 0.000 0.480 34 W N 2.037 123.295 121.300 -0.070 0.000 2.292 34 W HA -0.243 4.417 4.660 0.000 0.000 0.304 34 W C 1.634 178.107 176.519 -0.076 0.000 1.228 34 W CA 1.254 58.565 57.345 -0.057 0.000 1.241 34 W CB -0.368 29.076 29.460 -0.026 0.000 1.142 34 W HN 0.547 nan 8.180 nan 0.000 0.520 35 N N -0.016 118.777 118.700 0.155 0.000 2.104 35 N HA -0.156 4.582 4.740 -0.003 0.000 0.190 35 N C 1.734 177.244 175.510 -0.000 0.000 1.024 35 N CA 1.494 54.584 53.050 0.066 0.000 0.853 35 N CB -0.968 37.552 38.487 0.055 0.000 1.008 35 N HN 0.229 nan 8.380 nan 0.000 0.424 36 L N 1.317 122.528 121.223 -0.020 0.000 2.450 36 L HA -0.169 4.169 4.340 -0.003 0.000 0.224 36 L C 2.388 179.171 176.870 -0.146 0.000 1.149 36 L CA 0.627 55.459 54.840 -0.012 0.000 0.816 36 L CB -0.207 41.848 42.059 -0.007 0.000 0.932 36 L HN 0.238 nan 8.230 nan 0.000 0.449 37 Q N -0.364 119.243 119.800 -0.322 0.000 1.975 37 Q HA -0.226 4.112 4.340 -0.003 0.000 0.205 37 Q C 2.443 178.136 176.000 -0.512 0.000 0.990 37 Q CA 2.501 57.856 55.803 -0.747 0.000 0.845 37 Q CB -0.092 28.280 28.738 -0.610 0.000 0.913 37 Q HN 0.601 nan 8.270 nan 0.000 0.420 38 S N 0.367 115.930 115.700 -0.228 0.000 2.402 38 S HA -0.086 4.382 4.470 -0.003 0.000 0.229 38 S C 1.972 176.524 174.600 -0.080 0.000 1.021 38 S CA 0.780 58.911 58.200 -0.114 0.000 0.974 38 S CB -0.540 62.624 63.200 -0.061 0.000 0.800 38 S HN 0.292 nan 8.310 nan 0.000 0.484 39 L N 0.493 121.669 121.223 -0.079 0.000 2.127 39 L HA -0.034 4.304 4.340 -0.003 0.000 0.211 39 L C 2.508 179.408 176.870 0.050 0.000 1.089 39 L CA 1.150 55.939 54.840 -0.084 0.000 0.757 39 L CB -0.661 41.358 42.059 -0.066 0.000 0.899 39 L HN 0.313 nan 8.230 nan 0.000 0.434 40 L N -1.128 120.175 121.223 0.133 0.000 2.209 40 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 40 L C 2.407 179.417 176.870 0.234 0.000 1.094 40 L CA 0.243 55.249 54.840 0.277 0.000 0.790 40 L CB -0.203 42.068 42.059 0.354 0.000 0.932 40 L HN 0.194 nan 8.230 nan 0.000 0.447 41 L N -0.709 120.616 121.223 0.170 0.000 2.093 41 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 41 L C 2.562 179.498 176.870 0.110 0.000 1.085 41 L CA 1.629 56.579 54.840 0.183 0.000 0.755 41 L CB -0.423 41.734 42.059 0.163 0.000 0.904 41 L HN 0.086 nan 8.230 nan 0.000 0.435 42 S N -0.358 115.377 115.700 0.059 0.000 2.356 42 S HA -0.174 4.294 4.470 -0.003 0.000 0.223 42 S C 2.114 176.744 174.600 0.051 0.000 1.032 42 S CA 1.130 59.344 58.200 0.023 0.000 1.005 42 S CB -0.602 62.573 63.200 -0.042 0.000 0.867 42 S HN 0.648 nan 8.310 nan 0.000 0.449 43 A N 1.376 124.253 122.820 0.096 0.000 1.865 43 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 43 A C 2.137 179.797 177.584 0.127 0.000 1.191 43 A CA 1.988 54.121 52.037 0.161 0.000 0.623 43 A CB -0.882 18.317 19.000 0.332 0.000 0.826 43 A HN 0.585 nan 8.150 nan 0.000 0.444 44 Q N -0.516 119.363 119.800 0.131 0.000 2.084 44 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 44 Q C 1.997 178.046 176.000 0.081 0.000 0.978 44 Q CA 1.783 57.648 55.803 0.104 0.000 0.844 44 Q CB -0.258 28.555 28.738 0.126 0.000 0.898 44 Q HN 0.701 nan 8.270 nan 0.000 0.426 45 I N 0.707 121.323 120.570 0.078 0.000 2.226 45 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 45 I C 2.371 178.515 176.117 0.045 0.000 1.100 45 I CA 1.739 63.073 61.300 0.057 0.000 1.374 45 I CB -0.254 37.776 38.000 0.050 0.000 1.057 45 I HN 0.409 nan 8.210 nan 0.000 0.413 46 T N -2.219 112.362 114.554 0.044 0.000 3.100 46 T HA 0.227 4.575 4.350 -0.003 0.000 0.253 46 T C 1.466 176.188 174.700 0.038 0.000 1.118 46 T CA 0.418 62.539 62.100 0.035 0.000 1.058 46 T CB 0.270 69.155 68.868 0.028 0.000 0.953 46 T HN 0.536 nan 8.240 nan 0.000 0.515 47 G N 1.640 110.468 108.800 0.046 0.000 2.149 47 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.235 47 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.235 47 G C -0.027 174.900 174.900 0.044 0.000 1.018 47 G CA 0.063 45.187 45.100 0.040 0.000 0.728 47 G HN 0.575 nan 8.290 nan 0.000 0.508 48 M N 0.731 120.369 119.600 0.064 0.000 2.240 48 M HA 0.286 4.763 4.480 -0.003 0.000 0.333 48 M C 0.809 177.146 176.300 0.062 0.000 1.110 48 M CA 0.585 55.932 55.300 0.077 0.000 1.173 48 M CB 0.506 33.186 32.600 0.134 0.000 1.458 48 M HN 0.121 nan 8.290 nan 0.000 0.458 49 T N 2.800 117.381 114.554 0.046 0.000 2.806 49 T HA 0.479 4.827 4.350 -0.003 0.000 0.290 49 T C -0.396 174.302 174.700 -0.003 0.000 0.966 49 T CA -0.719 61.388 62.100 0.012 0.000 1.060 49 T CB 0.472 69.342 68.868 0.003 0.000 0.927 49 T HN 0.541 nan 8.240 nan 0.000 0.485 50 V N 1.337 121.218 119.914 -0.054 0.000 2.864 50 V HA 0.820 4.938 4.120 -0.003 0.000 0.314 50 V C -0.241 175.752 176.094 -0.168 0.000 1.073 50 V CA -0.780 61.436 62.300 -0.141 0.000 0.956 50 V CB 2.143 33.839 31.823 -0.212 0.000 1.023 50 V HN 0.733 nan 8.190 nan 0.000 0.435 51 T N 5.166 119.598 114.554 -0.203 0.000 2.770 51 T HA 0.655 5.003 4.350 -0.003 0.000 0.283 51 T C -0.262 174.298 174.700 -0.232 0.000 0.988 51 T CA -0.001 61.993 62.100 -0.178 0.000 0.957 51 T CB 0.743 69.534 68.868 -0.130 0.000 0.930 51 T HN 0.631 nan 8.240 nan 0.000 0.443 52 I N 3.149 123.565 120.570 -0.258 0.000 2.359 52 I HA 0.425 4.593 4.170 -0.003 0.000 0.294 52 I C 0.144 176.143 176.117 -0.197 0.000 0.987 52 I CA -0.815 60.291 61.300 -0.323 0.000 1.225 52 I CB 1.497 39.145 38.000 -0.587 0.000 1.366 52 I HN 0.250 nan 8.210 nan 0.000 0.466 53 K N 3.616 123.947 120.400 -0.116 0.000 2.265 53 K HA 0.642 4.960 4.320 -0.003 0.000 0.267 53 K C -0.715 175.876 176.600 -0.016 0.000 0.994 53 K CA -0.253 55.999 56.287 -0.058 0.000 0.860 53 K CB 1.550 34.029 32.500 -0.035 0.000 1.099 53 K HN 0.617 nan 8.250 nan 0.000 0.448 54 T N 1.545 116.082 114.554 -0.028 0.000 2.827 54 T HA 0.235 4.583 4.350 -0.003 0.000 0.328 54 T C -0.257 174.430 174.700 -0.021 0.000 1.598 54 T CA -0.654 61.440 62.100 -0.010 0.000 1.043 54 T CB 0.924 69.793 68.868 0.001 0.000 1.447 54 T HN 0.674 nan 8.240 nan 0.000 0.491 55 N N 0.924 119.618 118.700 -0.010 0.000 2.368 55 N HA 0.211 4.949 4.740 -0.003 0.000 0.176 55 N C 1.259 176.771 175.510 0.004 0.000 1.021 55 N CA 0.455 53.507 53.050 0.004 0.000 0.888 55 N CB 0.132 38.630 38.487 0.018 0.000 0.995 55 N HN 0.642 nan 8.380 nan 0.000 0.437 56 A N 0.775 123.576 122.820 -0.031 0.000 2.900 56 A HA 0.044 4.362 4.320 -0.003 0.000 0.246 56 A C 0.541 177.907 177.584 -0.362 0.000 1.725 56 A CA -0.002 51.953 52.037 -0.137 0.000 1.400 56 A CB -1.155 17.769 19.000 -0.126 0.000 0.973 56 A HN 0.452 nan 8.150 nan 0.000 0.635 57 c N 2.315 120.829 118.600 -0.143 0.000 3.684 57 c HA 0.360 4.928 4.570 -0.003 0.000 0.584 57 c C 0.405 174.461 174.090 -0.057 0.000 1.130 57 c CA -0.242 56.016 56.329 -0.118 0.000 1.194 57 c CB -2.774 39.711 42.510 -0.042 0.000 1.457 57 c HN 0.794 nan 8.230 nan 0.000 0.647 58 H N -1.159 117.928 119.070 0.027 0.000 3.012 58 H HA 0.464 5.018 4.556 -0.004 0.000 0.367 58 H C -0.538 174.815 175.328 0.042 0.000 1.211 58 H CA -1.028 55.036 56.048 0.026 0.000 1.139 58 H CB -0.231 29.549 29.762 0.029 0.000 1.838 58 H HN 0.137 nan 8.280 nan 0.000 0.550 59 N N 0.589 119.387 118.700 0.164 0.000 2.294 59 N HA 0.283 5.021 4.740 -0.003 0.000 0.263 59 N C 1.231 176.859 175.510 0.197 0.000 1.281 59 N CA 2.360 55.482 53.050 0.121 0.000 0.846 59 N CB 0.327 38.868 38.487 0.090 0.000 1.061 59 N HN 1.051 nan 8.380 nan 0.000 0.478 60 G N 0.413 109.302 108.800 0.148 0.000 2.213 60 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.236 60 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.236 60 G C 0.533 175.602 174.900 0.281 0.000 0.991 60 G CA -0.196 44.998 45.100 0.157 0.000 0.629 60 G HN 0.887 nan 8.290 nan 0.000 0.517 61 G N 0.531 109.399 108.800 0.114 0.000 2.544 61 G HA2 0.611 4.569 3.960 -0.003 0.000 0.242 61 G HA3 0.611 4.569 3.960 -0.003 0.000 0.242 61 G C 0.637 175.687 174.900 0.249 0.000 1.247 61 G CA 0.677 45.773 45.100 -0.006 0.000 0.840 61 G HN 1.254 nan 8.290 nan 0.000 0.578 62 G N -0.577 108.258 108.800 0.057 0.000 2.437 62 G HA2 0.740 4.698 3.960 -0.003 0.000 0.319 62 G HA3 0.740 4.698 3.960 -0.003 0.000 0.319 62 G C -0.851 173.951 174.900 -0.163 0.000 1.158 62 G CA -0.604 44.204 45.100 -0.486 0.000 0.899 62 G HN 1.003 nan 8.290 nan 0.000 0.502 63 F N -1.201 118.508 119.950 -0.401 0.000 2.685 63 F HA 0.722 5.247 4.527 -0.002 0.000 0.315 63 F C 0.361 176.043 175.800 -0.197 0.000 1.126 63 F CA -0.669 57.192 58.000 -0.231 0.000 0.950 63 F CB 1.909 40.802 39.000 -0.178 0.000 1.360 63 F HN 0.548 nan 8.300 nan 0.000 0.469 64 S N -2.026 113.602 115.700 -0.119 0.000 2.648 64 S HA 0.309 4.776 4.470 -0.003 0.000 0.270 64 S C -0.686 173.923 174.600 0.014 0.000 1.034 64 S CA -0.324 57.761 58.200 -0.191 0.000 1.376 64 S CB -0.347 62.753 63.200 -0.167 0.000 1.227 64 S HN 0.673 nan 8.310 nan 0.000 0.676 65 E N 1.672 121.943 120.200 0.118 0.000 2.129 65 E HA 0.628 4.976 4.350 -0.003 0.000 0.268 65 E C -1.422 175.214 176.600 0.060 0.000 0.900 65 E CA -0.678 55.764 56.400 0.069 0.000 0.755 65 E CB 2.207 31.924 29.700 0.028 0.000 1.117 65 E HN 0.235 nan 8.360 nan 0.000 0.410 66 V N 4.305 124.205 119.914 -0.023 0.000 2.709 66 V HA 0.453 4.571 4.120 -0.003 0.000 0.308 66 V C -0.225 175.660 176.094 -0.347 0.000 1.062 66 V CA -0.824 61.335 62.300 -0.234 0.000 0.901 66 V CB 1.735 33.319 31.823 -0.397 0.000 1.003 66 V HN 0.602 nan 8.190 nan 0.000 0.425 67 I N 3.767 124.132 120.570 -0.340 0.000 2.359 67 I HA 0.442 4.610 4.170 -0.003 0.000 0.294 67 I C -1.040 174.884 176.117 -0.321 0.000 0.987 67 I CA -0.198 60.973 61.300 -0.215 0.000 1.225 67 I CB 1.378 39.319 38.000 -0.100 0.000 1.366 67 I HN 0.463 nan 8.210 nan 0.000 0.466 68 F N 6.069 126.023 119.950 0.006 0.000 2.303 68 F HA 0.422 4.946 4.527 -0.004 0.000 0.368 68 F C 0.768 176.569 175.800 0.002 0.000 1.105 68 F CA -0.563 57.441 58.000 0.005 0.000 1.153 68 F CB 0.300 39.306 39.000 0.011 0.000 1.362 68 F HN 0.334 nan 8.300 nan 0.000 0.511 69 R N 0.000 120.575 120.500 0.125 0.000 2.786 69 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 69 R CA 0.000 56.148 56.100 0.081 0.000 0.921 69 R CB 0.000 30.320 30.300 0.033 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535