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 2xsc_1_A 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 0.000 174.685 174.700 -0.025 0.000 0.000 1 T CA 0.000 62.089 62.100 -0.019 0.000 0.000 1 T CB 0.000 68.856 68.868 -0.020 0.000 0.000 2 P HA 0.365 nan 4.420 nan 0.000 0.275 2 P C -0.511 176.764 177.300 -0.042 0.000 1.227 2 P CA -0.445 62.638 63.100 -0.028 0.000 0.781 2 P CB 0.398 32.086 31.700 -0.021 0.000 0.906 3 D N 0.548 120.919 120.400 -0.048 0.000 2.506 3 D HA -0.056 4.586 4.640 0.004 0.000 0.234 3 D C 0.926 177.186 176.300 -0.067 0.000 1.143 3 D CA 0.081 54.042 54.000 -0.066 0.000 0.871 3 D CB 0.472 41.235 40.800 -0.062 0.000 1.190 3 D HN 0.364 nan 8.370 nan 0.000 0.459 4 c N 2.610 121.154 118.600 -0.093 0.000 2.426 4 c HA 0.427 5.000 4.570 0.004 0.000 0.318 4 c C 0.346 174.375 174.090 -0.102 0.000 1.451 4 c CA 0.140 56.413 56.329 -0.093 0.000 2.090 4 c CB 0.501 42.942 42.510 -0.115 0.000 2.151 4 c HN 0.431 nan 8.230 nan 0.000 0.608 5 V N 1.047 120.879 119.914 -0.137 0.000 3.048 5 V HA 0.588 4.710 4.120 0.004 0.000 0.303 5 V C -1.281 174.727 176.094 -0.144 0.000 1.214 5 V CA 0.021 62.242 62.300 -0.130 0.000 0.984 5 V CB 2.295 34.031 31.823 -0.144 0.000 1.054 5 V HN 0.509 nan 8.190 nan 0.000 0.430 6 T N 3.833 118.320 114.554 -0.113 0.000 2.886 6 T HA 0.938 5.290 4.350 0.004 0.000 0.292 6 T C -0.159 174.489 174.700 -0.087 0.000 1.012 6 T CA 0.131 62.168 62.100 -0.106 0.000 0.982 6 T CB 1.394 70.213 68.868 -0.081 0.000 1.018 6 T HN 1.577 nan 8.240 nan 0.000 0.451 7 G N 1.832 110.581 108.800 -0.084 0.000 2.327 7 G HA2 0.368 4.330 3.960 0.004 0.000 0.291 7 G HA3 0.368 4.330 3.960 0.004 0.000 0.291 7 G C -1.852 173.015 174.900 -0.054 0.000 1.290 7 G CA -0.989 44.074 45.100 -0.063 0.000 0.857 7 G HN 0.631 nan 8.290 nan 0.000 0.520 8 K N -0.448 119.930 120.400 -0.037 0.000 2.154 8 K HA 0.533 4.855 4.320 0.004 0.000 0.264 8 K C 0.050 176.628 176.600 -0.037 0.000 1.008 8 K CA -0.558 55.718 56.287 -0.019 0.000 0.937 8 K CB 1.912 34.410 32.500 -0.002 0.000 1.002 8 K HN 0.245 nan 8.250 nan 0.000 0.469 9 V N 3.643 123.548 119.914 -0.014 0.000 2.415 9 V HA -0.028 4.095 4.120 0.004 0.000 0.267 9 V C 1.141 177.218 176.094 -0.029 0.000 1.042 9 V CA 0.414 62.694 62.300 -0.033 0.000 1.000 9 V CB 0.383 32.222 31.823 0.028 0.000 1.015 9 V HN 0.798 nan 8.190 nan 0.000 0.478 10 E N 4.050 124.194 120.200 -0.095 0.000 2.122 10 E HA 0.039 4.391 4.350 0.004 0.000 0.190 10 E C -0.210 176.436 176.600 0.078 0.000 0.977 10 E CA 1.052 57.433 56.400 -0.030 0.000 0.820 10 E CB 0.345 30.012 29.700 -0.055 0.000 0.770 10 E HN 0.861 nan 8.360 nan 0.000 0.462 11 Y N -1.608 118.695 120.300 0.006 0.000 2.713 11 Y HA 0.447 4.998 4.550 0.003 0.000 0.335 11 Y C -0.850 175.034 175.900 -0.026 0.000 1.222 11 Y CA -1.438 56.663 58.100 0.002 0.000 1.061 11 Y CB 0.818 39.276 38.460 -0.004 0.000 1.314 11 Y HN -0.168 nan 8.280 nan 0.000 0.453 12 T N -0.513 114.157 114.554 0.194 0.000 2.916 12 T HA 0.704 5.057 4.350 0.004 0.000 0.292 12 T C -1.409 173.256 174.700 -0.059 0.000 1.055 12 T CA -0.977 61.081 62.100 -0.072 0.000 1.009 12 T CB 2.422 71.211 68.868 -0.132 0.000 1.118 12 T HN 0.952 nan 8.240 nan 0.000 0.497 13 K N 1.174 121.382 120.400 -0.321 0.000 2.513 13 K HA 0.394 4.716 4.320 0.004 0.000 0.251 13 K C -2.006 174.490 176.600 -0.173 0.000 0.939 13 K CA -0.902 55.312 56.287 -0.121 0.000 0.793 13 K CB 2.211 34.716 32.500 0.009 0.000 1.241 13 K HN 0.806 nan 8.250 nan 0.000 0.431 14 Y N 4.349 124.642 120.300 -0.012 0.000 2.327 14 Y HA 0.319 4.872 4.550 0.004 0.000 0.336 14 Y C -0.440 175.515 175.900 0.092 0.000 1.035 14 Y CA -0.305 57.897 58.100 0.171 0.000 1.165 14 Y CB 0.846 39.474 38.460 0.280 0.000 1.181 14 Y HN 0.603 nan 8.280 nan 0.000 0.494 15 N N 3.843 122.475 118.700 -0.113 0.000 2.482 15 N HA 0.035 4.777 4.740 0.004 0.000 0.279 15 N C 0.205 175.709 175.510 -0.010 0.000 1.182 15 N CA -0.294 52.726 53.050 -0.049 0.000 0.969 15 N CB 1.279 39.697 38.487 -0.116 0.000 1.201 15 N HN 0.841 nan 8.380 nan 0.000 0.523 16 D N -0.245 120.172 120.400 0.027 0.000 2.218 16 D HA -0.149 4.493 4.640 0.004 0.000 0.204 16 D C 0.375 176.687 176.300 0.020 0.000 0.976 16 D CA 1.021 55.055 54.000 0.057 0.000 0.853 16 D CB 0.092 40.910 40.800 0.031 0.000 0.939 16 D HN 0.556 nan 8.370 nan 0.000 0.481 17 D N -1.066 119.306 120.400 -0.047 0.000 2.336 17 D HA -0.022 4.620 4.640 0.004 0.000 0.228 17 D C 0.012 176.269 176.300 -0.073 0.000 1.120 17 D CA 0.058 54.025 54.000 -0.055 0.000 0.839 17 D CB -0.203 40.544 40.800 -0.088 0.000 0.932 17 D HN 0.104 nan 8.370 nan 0.000 0.509 18 D N -0.242 120.080 120.400 -0.130 0.000 3.079 18 D HA -0.165 4.477 4.640 0.004 0.000 0.214 18 D C 0.177 176.299 176.300 -0.296 0.000 1.145 18 D CA 1.455 55.302 54.000 -0.254 0.000 0.958 18 D CB -1.936 38.863 40.800 -0.002 0.000 1.117 18 D HN 0.584 nan 8.370 nan 0.000 0.416 19 T N -2.328 112.095 114.554 -0.219 0.000 2.824 19 T HA 0.581 4.934 4.350 0.004 0.000 0.277 19 T C -0.140 174.537 174.700 -0.039 0.000 0.975 19 T CA -0.714 61.355 62.100 -0.052 0.000 0.966 19 T CB 1.904 70.781 68.868 0.014 0.000 1.054 19 T HN 0.056 nan 8.240 nan 0.000 0.533 20 F N 0.079 120.005 119.950 -0.040 0.000 2.547 20 F HA 0.543 5.071 4.527 0.003 0.000 0.316 20 F C -0.417 175.468 175.800 0.143 0.000 1.121 20 F CA -0.468 57.540 58.000 0.014 0.000 0.911 20 F CB 2.226 41.258 39.000 0.055 0.000 1.179 20 F HN 0.747 nan 8.300 nan 0.000 0.443 21 T N 5.433 119.863 114.554 -0.206 0.000 2.855 21 T HA 0.663 5.016 4.350 0.004 0.000 0.281 21 T C -0.960 173.651 174.700 -0.148 0.000 1.007 21 T CA -0.527 61.561 62.100 -0.020 0.000 1.009 21 T CB 1.489 70.372 68.868 0.024 0.000 0.983 21 T HN 0.558 nan 8.240 nan 0.000 0.455 22 V N 0.713 120.630 119.914 0.006 0.000 2.823 22 V HA 0.886 5.008 4.120 0.004 0.000 0.312 22 V C -0.899 175.058 176.094 -0.228 0.000 1.072 22 V CA -1.259 60.979 62.300 -0.102 0.000 0.937 22 V CB 1.951 33.782 31.823 0.012 0.000 1.013 22 V HN 0.660 nan 8.190 nan 0.000 0.430 23 K N 3.018 123.140 120.400 -0.463 0.000 2.339 23 K HA 0.766 5.089 4.320 0.004 0.000 0.264 23 K C -1.481 174.917 176.600 -0.337 0.000 0.986 23 K CA -0.388 55.590 56.287 -0.514 0.000 0.866 23 K CB 1.365 33.223 32.500 -1.070 0.000 1.103 23 K HN 0.790 nan 8.250 nan 0.000 0.441 24 V N 4.353 124.126 119.914 -0.235 0.000 2.638 24 V HA 0.699 4.821 4.120 0.004 0.000 0.306 24 V C 0.801 176.810 176.094 -0.141 0.000 1.052 24 V CA 0.015 62.207 62.300 -0.180 0.000 0.885 24 V CB 0.982 32.688 31.823 -0.195 0.000 0.999 24 V HN 1.035 nan 8.190 nan 0.000 0.424 25 G N 4.684 113.422 108.800 -0.104 0.000 2.591 25 G HA2 -0.289 3.674 3.960 0.004 0.000 0.298 25 G HA3 -0.289 3.674 3.960 0.004 0.000 0.298 25 G C 0.321 175.183 174.900 -0.063 0.000 1.195 25 G CA 0.733 45.788 45.100 -0.075 0.000 0.989 25 G HN 1.113 nan 8.290 nan 0.000 0.551 26 D N 0.703 121.072 120.400 -0.051 0.000 2.424 26 D HA 0.273 4.915 4.640 0.004 0.000 0.220 26 D C 0.376 176.657 176.300 -0.031 0.000 1.150 26 D CA 0.211 54.193 54.000 -0.030 0.000 0.831 26 D CB 0.282 41.075 40.800 -0.013 0.000 0.981 26 D HN 0.391 nan 8.370 nan 0.000 0.500 27 K N 0.754 121.117 120.400 -0.062 0.000 2.270 27 K HA 0.353 4.676 4.320 0.004 0.000 0.255 27 K C -0.405 176.146 176.600 -0.081 0.000 0.936 27 K CA -0.452 55.800 56.287 -0.058 0.000 0.809 27 K CB 2.489 34.942 32.500 -0.079 0.000 1.131 27 K HN 0.088 nan 8.250 nan 0.000 0.427 28 E N 3.243 123.423 120.200 -0.033 0.000 2.115 28 E HA 0.341 4.693 4.350 0.004 0.000 0.282 28 E C -0.625 175.993 176.600 0.029 0.000 0.987 28 E CA -0.365 56.025 56.400 -0.016 0.000 0.797 28 E CB 0.914 30.646 29.700 0.052 0.000 1.086 28 E HN 0.299 nan 8.360 nan 0.000 0.397 29 L N 3.577 124.829 121.223 0.049 0.000 2.309 29 L HA 0.623 4.965 4.340 0.004 0.000 0.261 29 L C -0.532 176.551 176.870 0.356 0.000 1.021 29 L CA -1.181 53.749 54.840 0.150 0.000 0.823 29 L CB 1.137 43.228 42.059 0.053 0.000 1.366 29 L HN 0.469 nan 8.230 nan 0.000 0.423 30 F N -1.287 118.797 119.950 0.224 0.000 2.603 30 F HA 0.849 5.378 4.527 0.003 0.000 0.317 30 F C -0.564 175.111 175.800 -0.208 0.000 1.066 30 F CA -0.662 57.392 58.000 0.089 0.000 0.941 30 F CB 2.040 41.045 39.000 0.008 0.000 1.291 30 F HN 0.329 nan 8.300 nan 0.000 0.472 31 T N 0.945 115.310 114.554 -0.314 0.000 2.900 31 T HA 0.341 4.694 4.350 0.004 0.000 0.295 31 T C -0.259 174.420 174.700 -0.035 0.000 1.044 31 T CA -0.592 61.140 62.100 -0.614 0.000 0.995 31 T CB 1.032 69.317 68.868 -0.971 0.000 1.072 31 T HN 0.861 nan 8.240 nan 0.000 0.473 32 N N 2.308 120.986 118.700 -0.037 0.000 2.230 32 N HA 0.094 4.837 4.740 0.004 0.000 0.202 32 N C -0.067 175.462 175.510 0.032 0.000 1.119 32 N CA -0.352 52.748 53.050 0.082 0.000 0.851 32 N CB 0.208 38.777 38.487 0.137 0.000 0.990 32 N HN 0.267 nan 8.380 nan 0.000 0.497 33 R N 1.740 122.200 120.500 -0.068 0.000 2.220 33 R HA 0.045 4.387 4.340 0.004 0.000 0.340 33 R C 0.936 177.191 176.300 -0.075 0.000 1.076 33 R CA -0.432 55.614 56.100 -0.090 0.000 0.920 33 R CB -0.160 30.040 30.300 -0.167 0.000 1.062 33 R HN 0.507 nan 8.270 nan 0.000 0.469 34 W N 4.443 125.714 121.300 -0.047 0.000 2.425 34 W HA -0.086 4.575 4.660 0.003 0.000 0.277 34 W C 0.382 176.860 176.519 -0.069 0.000 1.231 34 W CA 0.145 57.459 57.345 -0.052 0.000 1.248 34 W CB -0.345 29.107 29.460 -0.012 0.000 1.117 34 W HN 0.371 nan 8.180 nan 0.000 0.568 35 N N 1.803 119.828 118.700 -1.126 0.000 2.364 35 N HA -0.120 4.623 4.740 0.004 0.000 0.183 35 N C 1.782 177.034 175.510 -0.429 0.000 1.022 35 N CA 1.393 53.817 53.050 -1.043 0.000 0.883 35 N CB -0.342 37.611 38.487 -0.890 0.000 0.965 35 N HN 0.337 nan 8.380 nan 0.000 0.438 36 L N 0.729 121.790 121.223 -0.271 0.000 2.492 36 L HA -0.023 4.319 4.340 0.004 0.000 0.223 36 L C 2.181 178.989 176.870 -0.103 0.000 1.132 36 L CA 0.252 55.032 54.840 -0.101 0.000 0.850 36 L CB -0.106 41.941 42.059 -0.021 0.000 0.966 36 L HN 0.101 nan 8.230 nan 0.000 0.454 37 Q N 0.015 119.665 119.800 -0.251 0.000 2.061 37 Q HA -0.210 4.133 4.340 0.004 0.000 0.204 37 Q C 2.450 178.250 176.000 -0.334 0.000 0.984 37 Q CA 2.134 57.571 55.803 -0.610 0.000 0.846 37 Q CB -0.186 28.167 28.738 -0.642 0.000 0.902 37 Q HN 0.583 nan 8.270 nan 0.000 0.421 38 S N 0.113 115.728 115.700 -0.141 0.000 2.428 38 S HA -0.087 4.386 4.470 0.004 0.000 0.230 38 S C 1.858 176.437 174.600 -0.035 0.000 1.014 38 S CA 0.626 58.795 58.200 -0.052 0.000 0.957 38 S CB -0.164 63.025 63.200 -0.019 0.000 0.784 38 S HN 0.125 nan 8.310 nan 0.000 0.499 39 L N 1.195 122.390 121.223 -0.047 0.000 2.056 39 L HA 0.187 4.529 4.340 0.004 0.000 0.207 39 L C 2.505 179.420 176.870 0.076 0.000 1.078 39 L CA 1.318 56.115 54.840 -0.072 0.000 0.749 39 L CB -0.775 41.239 42.059 -0.076 0.000 0.901 39 L HN 0.309 nan 8.230 nan 0.000 0.433 40 L N -1.620 119.732 121.223 0.214 0.000 2.093 40 L HA -0.206 4.136 4.340 0.004 0.000 0.208 40 L C 2.425 179.474 176.870 0.298 0.000 1.085 40 L CA 0.601 55.653 54.840 0.352 0.000 0.755 40 L CB -0.496 41.851 42.059 0.481 0.000 0.904 40 L HN 0.237 nan 8.230 nan 0.000 0.435 41 L N -0.635 120.741 121.223 0.256 0.000 2.046 41 L HA -0.190 4.152 4.340 0.004 0.000 0.208 41 L C 2.621 179.573 176.870 0.137 0.000 1.077 41 L CA 1.759 56.739 54.840 0.232 0.000 0.747 41 L CB -0.429 41.754 42.059 0.207 0.000 0.896 41 L HN 0.105 nan 8.230 nan 0.000 0.432 42 S N -0.287 115.458 115.700 0.075 0.000 2.382 42 S HA -0.167 4.306 4.470 0.004 0.000 0.228 42 S C 2.096 176.722 174.600 0.043 0.000 1.027 42 S CA 1.055 59.272 58.200 0.027 0.000 0.991 42 S CB -0.624 62.549 63.200 -0.045 0.000 0.823 42 S HN 0.649 nan 8.310 nan 0.000 0.469 43 A N 1.302 124.174 122.820 0.086 0.000 1.902 43 A HA -0.197 4.125 4.320 0.004 0.000 0.217 43 A C 2.128 179.781 177.584 0.114 0.000 1.181 43 A CA 1.708 53.826 52.037 0.135 0.000 0.623 43 A CB -0.705 18.476 19.000 0.301 0.000 0.818 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 Q N -0.365 119.510 119.800 0.125 0.000 2.050 44 Q HA -0.154 4.188 4.340 0.004 0.000 0.202 44 Q C 1.996 178.045 176.000 0.082 0.000 0.980 44 Q CA 1.820 57.686 55.803 0.104 0.000 0.840 44 Q CB -0.252 28.564 28.738 0.130 0.000 0.898 44 Q HN 0.706 nan 8.270 nan 0.000 0.424 45 I N 0.534 121.151 120.570 0.079 0.000 2.226 45 I HA -0.253 3.919 4.170 0.004 0.000 0.245 45 I C 2.434 178.577 176.117 0.044 0.000 1.100 45 I CA 1.742 63.078 61.300 0.059 0.000 1.374 45 I CB -0.344 37.687 38.000 0.052 0.000 1.057 45 I HN 0.414 nan 8.210 nan 0.000 0.413 46 T N -2.207 112.371 114.554 0.040 0.000 3.100 46 T HA 0.233 4.586 4.350 0.004 0.000 0.253 46 T C 1.468 176.188 174.700 0.033 0.000 1.118 46 T CA 0.428 62.546 62.100 0.029 0.000 1.058 46 T CB 0.324 69.202 68.868 0.016 0.000 0.953 46 T HN 0.541 nan 8.240 nan 0.000 0.515 47 G N 1.971 110.797 108.800 0.043 0.000 2.182 47 G HA2 -0.240 3.722 3.960 0.004 0.000 0.248 47 G HA3 -0.240 3.722 3.960 0.004 0.000 0.248 47 G C -0.005 174.922 174.900 0.044 0.000 1.042 47 G CA 0.223 45.347 45.100 0.041 0.000 0.775 47 G HN 0.614 nan 8.290 nan 0.000 0.501 48 M N 0.358 119.995 119.600 0.062 0.000 2.226 48 M HA 0.338 4.820 4.480 0.004 0.000 0.324 48 M C 0.809 177.150 176.300 0.069 0.000 1.112 48 M CA 0.487 55.833 55.300 0.076 0.000 1.176 48 M CB 0.368 33.045 32.600 0.129 0.000 1.430 48 M HN 0.102 nan 8.290 nan 0.000 0.462 49 T N 2.164 116.750 114.554 0.054 0.000 2.806 49 T HA 0.493 4.846 4.350 0.004 0.000 0.290 49 T C -0.355 174.350 174.700 0.008 0.000 0.966 49 T CA -0.781 61.329 62.100 0.018 0.000 1.060 49 T CB 0.673 69.543 68.868 0.002 0.000 0.927 49 T HN 0.549 nan 8.240 nan 0.000 0.485 50 V N 1.351 121.235 119.914 -0.050 0.000 2.815 50 V HA 0.848 4.970 4.120 0.004 0.000 0.314 50 V C -0.285 175.698 176.094 -0.185 0.000 1.064 50 V CA -0.684 61.522 62.300 -0.156 0.000 0.952 50 V CB 2.142 33.826 31.823 -0.232 0.000 1.020 50 V HN 0.752 nan 8.190 nan 0.000 0.439 51 T N 5.875 120.291 114.554 -0.231 0.000 2.779 51 T HA 0.632 4.984 4.350 0.004 0.000 0.280 51 T C -0.443 174.090 174.700 -0.278 0.000 0.987 51 T CA -0.217 61.758 62.100 -0.210 0.000 0.966 51 T CB 0.902 69.676 68.868 -0.157 0.000 0.933 51 T HN 0.600 nan 8.240 nan 0.000 0.442 52 I N 3.554 123.942 120.570 -0.303 0.000 2.336 52 I HA 0.386 4.558 4.170 0.004 0.000 0.292 52 I C 0.364 176.337 176.117 -0.241 0.000 0.991 52 I CA -0.727 60.343 61.300 -0.382 0.000 1.227 52 I CB 1.431 39.058 38.000 -0.622 0.000 1.366 52 I HN 0.451 nan 8.210 nan 0.000 0.466 53 K N 3.836 124.137 120.400 -0.165 0.000 2.265 53 K HA 0.602 4.924 4.320 0.004 0.000 0.267 53 K C -0.306 176.264 176.600 -0.050 0.000 0.994 53 K CA -0.363 55.868 56.287 -0.093 0.000 0.860 53 K CB 1.982 34.442 32.500 -0.066 0.000 1.099 53 K HN 0.672 nan 8.250 nan 0.000 0.448 54 T N 0.602 115.126 114.554 -0.050 0.000 2.886 54 T HA 0.128 4.480 4.350 0.004 0.000 0.330 54 T C -0.685 174.001 174.700 -0.023 0.000 1.488 54 T CA -0.820 61.265 62.100 -0.024 0.000 1.054 54 T CB 0.769 69.628 68.868 -0.016 0.000 1.348 54 T HN 0.673 nan 8.240 nan 0.000 0.489 55 N N 1.584 120.279 118.700 -0.008 0.000 2.314 55 N HA 0.335 5.077 4.740 0.004 0.000 0.200 55 N C 0.144 175.675 175.510 0.035 0.000 1.135 55 N CA 0.089 53.144 53.050 0.009 0.000 0.835 55 N CB 0.447 38.940 38.487 0.010 0.000 0.989 55 N HN 0.628 nan 8.380 nan 0.000 0.478 56 A N -0.119 122.713 122.820 0.020 0.000 3.218 56 A HA 0.307 4.629 4.320 0.004 0.000 0.321 56 A C -0.374 177.183 177.584 -0.045 0.000 1.012 56 A CA -0.689 51.385 52.037 0.063 0.000 0.948 56 A CB -0.660 18.353 19.000 0.022 0.000 1.050 56 A HN 0.401 nan 8.150 nan 0.000 0.492 57 c N 2.773 121.394 118.600 0.036 0.000 2.484 57 c HA 0.624 5.196 4.570 0.004 0.000 0.494 57 c C 0.202 174.328 174.090 0.060 0.000 1.052 57 c CA -0.200 56.119 56.329 -0.017 0.000 1.307 57 c CB -2.521 39.982 42.510 -0.012 0.000 1.464 57 c HN 0.818 nan 8.230 nan 0.000 0.564 58 H N 0.430 119.506 119.070 0.010 0.000 2.985 58 H HA 0.502 5.060 4.556 0.004 0.000 0.360 58 H C -0.542 174.809 175.328 0.037 0.000 1.221 58 H CA -0.933 55.127 56.048 0.020 0.000 1.121 58 H CB 0.101 29.878 29.762 0.026 0.000 1.854 58 H HN 0.145 nan 8.280 nan 0.000 0.551 59 N N 0.444 119.229 118.700 0.142 0.000 2.357 59 N HA 0.183 4.926 4.740 0.004 0.000 0.257 59 N C 1.248 176.855 175.510 0.161 0.000 1.250 59 N CA 2.032 55.145 53.050 0.106 0.000 0.862 59 N CB 0.808 39.362 38.487 0.112 0.000 1.066 59 N HN 1.093 nan 8.380 nan 0.000 0.468 60 G N 0.841 109.707 108.800 0.110 0.000 2.179 60 G HA2 -0.234 3.728 3.960 0.004 0.000 0.260 60 G HA3 -0.234 3.728 3.960 0.004 0.000 0.260 60 G C 0.587 175.588 174.900 0.168 0.000 0.977 60 G CA 0.274 45.485 45.100 0.185 0.000 0.641 60 G HN 0.873 nan 8.290 nan 0.000 0.533 61 G N 0.104 108.740 108.800 -0.273 0.000 2.544 61 G HA2 0.626 4.589 3.960 0.004 0.000 0.242 61 G HA3 0.626 4.589 3.960 0.004 0.000 0.242 61 G C 0.624 175.381 174.900 -0.239 0.000 1.247 61 G CA 0.537 45.395 45.100 -0.402 0.000 0.840 61 G HN 1.238 nan 8.290 nan 0.000 0.578 62 G N -0.725 107.824 108.800 -0.419 0.000 2.412 62 G HA2 0.718 4.680 3.960 0.004 0.000 0.318 62 G HA3 0.718 4.680 3.960 0.004 0.000 0.318 62 G C -0.879 173.803 174.900 -0.364 0.000 1.146 62 G CA -0.630 43.913 45.100 -0.929 0.000 0.882 62 G HN 0.975 nan 8.290 nan 0.000 0.501 63 F N -0.742 118.915 119.950 -0.489 0.000 2.645 63 F HA 0.693 5.222 4.527 0.003 0.000 0.310 63 F C 0.364 176.035 175.800 -0.215 0.000 1.102 63 F CA -0.777 57.057 58.000 -0.276 0.000 0.952 63 F CB 2.042 40.911 39.000 -0.218 0.000 1.326 63 F HN 0.473 nan 8.300 nan 0.000 0.456 64 S N -1.503 114.148 115.700 -0.082 0.000 2.817 64 S HA 0.360 4.833 4.470 0.004 0.000 0.262 64 S C -0.583 174.044 174.600 0.044 0.000 1.051 64 S CA -0.320 57.803 58.200 -0.127 0.000 1.185 64 S CB -0.299 62.823 63.200 -0.130 0.000 1.152 64 S HN 0.697 nan 8.310 nan 0.000 0.653 65 E N 1.337 121.626 120.200 0.147 0.000 2.176 65 E HA 0.658 5.011 4.350 0.004 0.000 0.267 65 E C -1.499 175.122 176.600 0.035 0.000 0.893 65 E CA -0.725 55.711 56.400 0.061 0.000 0.761 65 E CB 2.327 32.032 29.700 0.008 0.000 1.133 65 E HN 0.188 nan 8.360 nan 0.000 0.409 66 V N 4.028 123.908 119.914 -0.057 0.000 2.841 66 V HA 0.498 4.620 4.120 0.004 0.000 0.310 66 V C -0.498 175.379 176.094 -0.362 0.000 1.090 66 V CA -0.784 61.355 62.300 -0.267 0.000 0.930 66 V CB 1.977 33.579 31.823 -0.368 0.000 1.014 66 V HN 0.590 nan 8.190 nan 0.000 0.425 67 I N 3.457 123.772 120.570 -0.425 0.000 2.436 67 I HA 0.497 4.670 4.170 0.004 0.000 0.289 67 I C -1.226 174.645 176.117 -0.410 0.000 1.010 67 I CA -0.246 60.868 61.300 -0.308 0.000 1.098 67 I CB 1.736 39.648 38.000 -0.147 0.000 1.266 67 I HN 0.425 nan 8.210 nan 0.000 0.434 68 F N 5.722 125.663 119.950 -0.015 0.000 2.405 68 F HA 0.531 5.060 4.527 0.003 0.000 0.355 68 F C 0.754 176.546 175.800 -0.014 0.000 1.121 68 F CA -0.472 57.520 58.000 -0.013 0.000 1.112 68 F CB 0.768 39.764 39.000 -0.006 0.000 1.126 68 F HN 0.301 nan 8.300 nan 0.000 0.481 69 R N 0.000 120.573 120.500 0.121 0.000 2.786 69 R HA 0.000 4.342 4.340 0.004 0.000 0.208 69 R CA 0.000 56.138 56.100 0.063 0.000 0.921 69 R CB 0.000 30.310 30.300 0.017 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535