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 2c5c_1_B 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 0.000 174.688 174.700 -0.020 0.000 0.000 1 T CA 0.000 62.092 62.100 -0.014 0.000 0.000 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.000 2 P HA 0.319 nan 4.420 nan 0.000 0.271 2 P C -0.600 176.677 177.300 -0.039 0.000 1.218 2 P CA -0.210 62.875 63.100 -0.026 0.000 0.780 2 P CB 0.466 32.153 31.700 -0.022 0.000 0.901 3 D N 0.592 120.966 120.400 -0.043 0.000 2.449 3 D HA -0.014 4.626 4.640 -0.000 0.000 0.236 3 D C 0.912 177.174 176.300 -0.065 0.000 1.149 3 D CA 0.006 53.970 54.000 -0.059 0.000 0.878 3 D CB 0.501 41.268 40.800 -0.055 0.000 1.198 3 D HN 0.373 nan 8.370 nan 0.000 0.446 4 c N 1.821 120.368 118.600 -0.089 0.000 2.508 4 c HA 0.376 4.946 4.570 -0.000 0.000 0.407 4 c C -0.141 173.887 174.090 -0.103 0.000 1.494 4 c CA 0.443 56.715 56.329 -0.095 0.000 2.531 4 c CB 0.026 42.464 42.510 -0.120 0.000 2.480 4 c HN 0.517 nan 8.230 nan 0.000 0.614 5 V N -0.319 119.515 119.914 -0.134 0.000 3.049 5 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 5 V C -0.863 175.151 176.094 -0.134 0.000 1.148 5 V CA -0.115 62.109 62.300 -0.126 0.000 0.990 5 V CB 1.202 32.940 31.823 -0.142 0.000 1.039 5 V HN 0.292 nan 8.190 nan 0.000 0.430 6 T N 1.535 116.025 114.554 -0.106 0.000 2.886 6 T HA 0.952 5.302 4.350 -0.000 0.000 0.292 6 T C 0.060 174.707 174.700 -0.088 0.000 1.012 6 T CA 0.145 62.184 62.100 -0.102 0.000 0.982 6 T CB 1.375 70.195 68.868 -0.079 0.000 1.018 6 T HN 1.785 nan 8.240 nan 0.000 0.451 7 G N 1.873 110.620 108.800 -0.089 0.000 2.315 7 G HA2 0.360 4.320 3.960 -0.000 0.000 0.294 7 G HA3 0.360 4.320 3.960 -0.000 0.000 0.294 7 G C -1.798 173.063 174.900 -0.064 0.000 1.300 7 G CA -0.993 44.066 45.100 -0.068 0.000 0.843 7 G HN 0.598 nan 8.290 nan 0.000 0.527 8 K N -0.322 120.052 120.400 -0.043 0.000 2.168 8 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 8 K C 0.004 176.577 176.600 -0.045 0.000 1.010 8 K CA -0.547 55.724 56.287 -0.026 0.000 0.929 8 K CB 1.983 34.480 32.500 -0.005 0.000 0.998 8 K HN 0.209 nan 8.250 nan 0.000 0.479 9 V N 3.097 122.996 119.914 -0.025 0.000 2.364 9 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 9 V C 1.754 177.829 176.094 -0.032 0.000 1.075 9 V CA 0.387 62.661 62.300 -0.042 0.000 1.033 9 V CB 0.040 31.873 31.823 0.017 0.000 1.116 9 V HN 0.826 nan 8.190 nan 0.000 0.488 10 E N 4.142 124.292 120.200 -0.085 0.000 2.058 10 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 10 E C 0.041 176.697 176.600 0.093 0.000 0.997 10 E CA 1.515 57.903 56.400 -0.020 0.000 0.801 10 E CB 0.273 29.944 29.700 -0.048 0.000 0.746 10 E HN 0.837 nan 8.360 nan 0.000 0.450 11 Y N -2.517 117.780 120.300 -0.005 0.000 2.656 11 Y HA 0.434 4.984 4.550 -0.000 0.000 0.334 11 Y C -0.848 175.029 175.900 -0.039 0.000 1.179 11 Y CA -1.067 57.026 58.100 -0.011 0.000 1.050 11 Y CB 0.842 39.292 38.460 -0.018 0.000 1.308 11 Y HN -0.174 nan 8.280 nan 0.000 0.456 12 T N -0.420 114.226 114.554 0.154 0.000 2.932 12 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 12 T C -1.251 173.406 174.700 -0.072 0.000 1.039 12 T CA -1.012 61.028 62.100 -0.100 0.000 1.024 12 T CB 2.327 71.069 68.868 -0.211 0.000 1.090 12 T HN 0.907 nan 8.240 nan 0.000 0.496 13 K N 0.955 121.159 120.400 -0.326 0.000 2.541 13 K HA 0.376 4.696 4.320 -0.000 0.000 0.250 13 K C -1.851 174.573 176.600 -0.294 0.000 0.950 13 K CA -0.866 55.311 56.287 -0.182 0.000 0.805 13 K CB 1.709 34.198 32.500 -0.018 0.000 1.166 13 K HN 0.720 nan 8.250 nan 0.000 0.430 14 Y N 4.067 124.300 120.300 -0.111 0.000 2.402 14 Y HA 0.206 4.756 4.550 -0.000 0.000 0.333 14 Y C -0.335 175.585 175.900 0.034 0.000 1.076 14 Y CA 0.346 58.498 58.100 0.087 0.000 1.299 14 Y CB 0.598 39.154 38.460 0.160 0.000 1.197 14 Y HN 0.602 nan 8.280 nan 0.000 0.517 15 N N 3.877 122.451 118.700 -0.210 0.000 2.472 15 N HA 0.050 4.790 4.740 -0.000 0.000 0.289 15 N C 0.287 175.792 175.510 -0.009 0.000 1.156 15 N CA -0.400 52.601 53.050 -0.081 0.000 0.940 15 N CB 1.351 39.760 38.487 -0.131 0.000 1.200 15 N HN 0.786 nan 8.380 nan 0.000 0.511 16 D N -0.303 120.117 120.400 0.034 0.000 2.309 16 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 16 D C 0.240 176.580 176.300 0.066 0.000 0.968 16 D CA 1.018 55.060 54.000 0.071 0.000 0.882 16 D CB 0.145 40.970 40.800 0.042 0.000 0.918 16 D HN 0.547 nan 8.370 nan 0.000 0.503 17 D N -1.012 119.400 120.400 0.021 0.000 2.491 17 D HA 0.006 4.646 4.640 -0.000 0.000 0.228 17 D C -0.051 176.293 176.300 0.075 0.000 1.183 17 D CA -0.090 53.940 54.000 0.051 0.000 0.827 17 D CB -0.194 40.620 40.800 0.024 0.000 0.989 17 D HN 0.066 nan 8.370 nan 0.000 0.494 18 D N -0.072 120.321 120.400 -0.011 0.000 3.077 18 D HA -0.178 4.462 4.640 -0.000 0.000 0.217 18 D C 0.245 176.397 176.300 -0.246 0.000 1.162 18 D CA 1.521 55.412 54.000 -0.182 0.000 0.943 18 D CB -1.959 38.911 40.800 0.116 0.000 1.122 18 D HN 0.596 nan 8.370 nan 0.000 0.413 19 T N -2.280 112.198 114.554 -0.128 0.000 2.754 19 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 19 T C -0.027 174.623 174.700 -0.082 0.000 0.997 19 T CA -0.647 61.460 62.100 0.011 0.000 0.982 19 T CB 1.547 70.505 68.868 0.151 0.000 1.027 19 T HN 0.051 nan 8.240 nan 0.000 0.529 20 F N 0.290 120.189 119.950 -0.085 0.000 2.562 20 F HA 0.489 5.016 4.527 0.000 0.000 0.319 20 F C -0.244 175.624 175.800 0.114 0.000 1.154 20 F CA -0.501 57.468 58.000 -0.052 0.000 0.931 20 F CB 1.983 40.971 39.000 -0.019 0.000 1.198 20 F HN 0.730 nan 8.300 nan 0.000 0.444 21 T N 4.923 119.380 114.554 -0.161 0.000 2.902 21 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 21 T C -1.355 173.257 174.700 -0.146 0.000 1.009 21 T CA -0.542 61.553 62.100 -0.008 0.000 1.051 21 T CB 1.812 70.692 68.868 0.019 0.000 0.999 21 T HN 0.427 nan 8.240 nan 0.000 0.474 22 V N 2.578 122.479 119.914 -0.022 0.000 2.808 22 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 22 V C -1.340 174.593 176.094 -0.269 0.000 1.099 22 V CA -0.907 61.317 62.300 -0.126 0.000 0.920 22 V CB 2.279 34.124 31.823 0.036 0.000 1.014 22 V HN 0.770 nan 8.190 nan 0.000 0.425 23 K N 4.585 124.680 120.400 -0.508 0.000 2.339 23 K HA 0.783 5.103 4.320 -0.000 0.000 0.264 23 K C -1.752 174.637 176.600 -0.350 0.000 0.986 23 K CA -0.283 55.670 56.287 -0.556 0.000 0.866 23 K CB 1.627 33.456 32.500 -1.118 0.000 1.103 23 K HN 0.458 nan 8.250 nan 0.000 0.441 24 V N 4.363 124.129 119.914 -0.248 0.000 2.686 24 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 24 V C 0.663 176.668 176.094 -0.147 0.000 1.065 24 V CA -0.026 62.160 62.300 -0.190 0.000 0.894 24 V CB 1.093 32.786 31.823 -0.218 0.000 1.004 24 V HN 1.050 nan 8.190 nan 0.000 0.424 25 G N 4.728 113.463 108.800 -0.109 0.000 2.596 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.295 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.295 25 G C 0.338 175.197 174.900 -0.068 0.000 1.240 25 G CA 0.722 45.774 45.100 -0.079 0.000 0.985 25 G HN 1.120 nan 8.290 nan 0.000 0.555 26 D N 0.719 121.088 120.400 -0.052 0.000 2.358 26 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 26 D C 0.454 176.736 176.300 -0.031 0.000 1.123 26 D CA 0.348 54.329 54.000 -0.031 0.000 0.833 26 D CB 0.255 41.045 40.800 -0.016 0.000 0.946 26 D HN 0.371 nan 8.370 nan 0.000 0.505 27 K N 0.664 121.027 120.400 -0.060 0.000 2.324 27 K HA 0.354 4.674 4.320 -0.000 0.000 0.253 27 K C -0.570 175.983 176.600 -0.079 0.000 0.932 27 K CA -0.504 55.751 56.287 -0.053 0.000 0.799 27 K CB 2.618 35.075 32.500 -0.071 0.000 1.154 27 K HN 0.080 nan 8.250 nan 0.000 0.425 28 E N 3.383 123.568 120.200 -0.025 0.000 2.134 28 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 28 E C -0.882 175.749 176.600 0.052 0.000 0.959 28 E CA -0.444 55.947 56.400 -0.015 0.000 0.783 28 E CB 0.842 30.572 29.700 0.050 0.000 1.095 28 E HN 0.348 nan 8.360 nan 0.000 0.399 29 L N 3.692 124.962 121.223 0.078 0.000 2.350 29 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 29 L C -0.646 176.492 176.870 0.446 0.000 1.015 29 L CA -1.218 53.757 54.840 0.226 0.000 0.821 29 L CB 1.241 43.368 42.059 0.114 0.000 1.370 29 L HN 0.477 nan 8.230 nan 0.000 0.416 30 F N -1.319 118.788 119.950 0.262 0.000 2.593 30 F HA 0.860 5.387 4.527 -0.000 0.000 0.320 30 F C -0.518 175.140 175.800 -0.238 0.000 1.060 30 F CA -0.795 57.268 58.000 0.105 0.000 0.940 30 F CB 2.008 41.025 39.000 0.028 0.000 1.268 30 F HN 0.322 nan 8.300 nan 0.000 0.475 31 T N 1.556 115.898 114.554 -0.352 0.000 2.881 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 31 T C 0.019 174.678 174.700 -0.069 0.000 1.000 31 T CA -0.647 61.077 62.100 -0.625 0.000 0.978 31 T CB 0.696 68.926 68.868 -1.063 0.000 0.997 31 T HN 0.874 nan 8.240 nan 0.000 0.443 32 N N 3.566 122.236 118.700 -0.049 0.000 2.383 32 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 32 N C -0.134 175.435 175.510 0.099 0.000 1.141 32 N CA -0.255 52.866 53.050 0.119 0.000 0.851 32 N CB 0.091 38.646 38.487 0.113 0.000 0.976 32 N HN 0.307 nan 8.380 nan 0.000 0.465 33 R N 0.544 121.062 120.500 0.030 0.000 2.202 33 R HA 0.100 4.440 4.340 -0.000 0.000 0.334 33 R C 0.249 176.677 176.300 0.213 0.000 1.036 33 R CA -0.571 55.567 56.100 0.064 0.000 0.878 33 R CB -0.032 30.264 30.300 -0.007 0.000 1.067 33 R HN 0.194 nan 8.270 nan 0.000 0.457 34 W N 1.847 123.122 121.300 -0.041 0.000 2.418 34 W HA -0.036 4.624 4.660 -0.000 0.000 0.292 34 W C 1.386 177.869 176.519 -0.060 0.000 1.213 34 W CA 0.118 57.439 57.345 -0.040 0.000 1.283 34 W CB -0.575 28.881 29.460 -0.008 0.000 1.119 34 W HN 0.506 nan 8.180 nan 0.000 0.542 35 N N 0.359 119.170 118.700 0.185 0.000 2.133 35 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 35 N C 1.720 177.256 175.510 0.043 0.000 1.012 35 N CA 1.458 54.560 53.050 0.087 0.000 0.871 35 N CB -0.930 37.597 38.487 0.067 0.000 1.011 35 N HN 0.189 nan 8.380 nan 0.000 0.435 36 L N 0.662 121.919 121.223 0.056 0.000 2.478 36 L HA -0.038 4.302 4.340 -0.000 0.000 0.223 36 L C 2.181 179.034 176.870 -0.028 0.000 1.140 36 L CA 0.342 55.235 54.840 0.089 0.000 0.842 36 L CB -0.134 42.016 42.059 0.151 0.000 0.953 36 L HN 0.200 nan 8.230 nan 0.000 0.452 37 Q N -0.272 119.387 119.800 -0.235 0.000 2.002 37 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 37 Q C 2.395 178.085 176.000 -0.517 0.000 0.988 37 Q CA 2.246 57.598 55.803 -0.751 0.000 0.843 37 Q CB -0.198 28.112 28.738 -0.713 0.000 0.908 37 Q HN 0.562 nan 8.270 nan 0.000 0.420 38 S N 0.074 115.628 115.700 -0.243 0.000 2.461 38 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 38 S C 1.933 176.495 174.600 -0.063 0.000 1.005 38 S CA 0.356 58.482 58.200 -0.124 0.000 0.942 38 S CB -0.282 62.865 63.200 -0.089 0.000 0.776 38 S HN 0.252 nan 8.310 nan 0.000 0.514 39 L N 0.559 121.749 121.223 -0.055 0.000 2.027 39 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 39 L C 2.614 179.549 176.870 0.109 0.000 1.074 39 L CA 1.103 55.896 54.840 -0.078 0.000 0.745 39 L CB -0.708 41.250 42.059 -0.167 0.000 0.898 39 L HN 0.290 nan 8.230 nan 0.000 0.433 40 L N -0.558 120.817 121.223 0.253 0.000 2.093 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 40 L C 2.540 179.593 176.870 0.305 0.000 1.085 40 L CA 0.740 55.810 54.840 0.383 0.000 0.755 40 L CB -0.333 42.015 42.059 0.481 0.000 0.904 40 L HN 0.231 nan 8.230 nan 0.000 0.435 41 L N -0.954 120.413 121.223 0.239 0.000 2.141 41 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 41 L C 2.534 179.483 176.870 0.132 0.000 1.094 41 L CA 1.509 56.480 54.840 0.218 0.000 0.763 41 L CB -0.288 41.881 42.059 0.183 0.000 0.908 41 L HN 0.068 nan 8.230 nan 0.000 0.437 42 S N -0.597 115.153 115.700 0.083 0.000 2.402 42 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 42 S C 2.057 176.702 174.600 0.075 0.000 1.021 42 S CA 0.939 59.168 58.200 0.049 0.000 0.974 42 S CB -0.349 62.845 63.200 -0.010 0.000 0.800 42 S HN 0.628 nan 8.310 nan 0.000 0.484 43 A N 1.163 124.064 122.820 0.134 0.000 1.929 43 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 43 A C 2.072 179.736 177.584 0.134 0.000 1.176 43 A CA 1.400 53.544 52.037 0.177 0.000 0.628 43 A CB -0.582 18.619 19.000 0.335 0.000 0.816 43 A HN 0.547 nan 8.150 nan 0.000 0.444 44 Q N -0.258 119.625 119.800 0.138 0.000 2.050 44 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 44 Q C 1.958 178.010 176.000 0.086 0.000 0.980 44 Q CA 1.784 57.653 55.803 0.109 0.000 0.840 44 Q CB -0.238 28.579 28.738 0.131 0.000 0.898 44 Q HN 0.676 nan 8.270 nan 0.000 0.424 45 I N 0.692 121.312 120.570 0.084 0.000 2.226 45 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 45 I C 2.195 178.343 176.117 0.051 0.000 1.100 45 I CA 1.719 63.057 61.300 0.064 0.000 1.374 45 I CB -0.206 37.827 38.000 0.056 0.000 1.057 45 I HN 0.402 nan 8.210 nan 0.000 0.413 46 T N -2.192 112.392 114.554 0.051 0.000 3.107 46 T HA 0.271 4.621 4.350 -0.000 0.000 0.249 46 T C 1.423 176.148 174.700 0.043 0.000 1.096 46 T CA 0.336 62.461 62.100 0.041 0.000 1.012 46 T CB 0.324 69.214 68.868 0.036 0.000 0.977 46 T HN 0.525 nan 8.240 nan 0.000 0.527 47 G N 1.809 110.639 108.800 0.050 0.000 2.176 47 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 47 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 47 G C 0.017 174.944 174.900 0.045 0.000 1.024 47 G CA 0.133 45.258 45.100 0.043 0.000 0.755 47 G HN 0.582 nan 8.290 nan 0.000 0.507 48 M N 0.676 120.315 119.600 0.065 0.000 2.248 48 M HA 0.255 4.735 4.480 -0.000 0.000 0.337 48 M C 0.721 177.054 176.300 0.055 0.000 1.121 48 M CA 0.791 56.137 55.300 0.077 0.000 1.155 48 M CB 0.448 33.130 32.600 0.137 0.000 1.514 48 M HN 0.110 nan 8.290 nan 0.000 0.452 49 T N 3.152 117.727 114.554 0.035 0.000 2.733 49 T HA 0.476 4.826 4.350 -0.000 0.000 0.294 49 T C -0.314 174.370 174.700 -0.026 0.000 0.956 49 T CA -0.745 61.354 62.100 -0.002 0.000 0.987 49 T CB 0.358 69.222 68.868 -0.007 0.000 0.920 49 T HN 0.537 nan 8.240 nan 0.000 0.470 50 V N 1.749 121.614 119.914 -0.081 0.000 2.881 50 V HA 0.876 4.996 4.120 -0.000 0.000 0.316 50 V C -0.196 175.786 176.094 -0.187 0.000 1.070 50 V CA -0.654 61.536 62.300 -0.182 0.000 0.976 50 V CB 2.103 33.749 31.823 -0.296 0.000 1.038 50 V HN 0.711 nan 8.190 nan 0.000 0.446 51 T N 4.245 118.665 114.554 -0.225 0.000 2.824 51 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 51 T C -0.437 174.109 174.700 -0.257 0.000 0.993 51 T CA -0.084 61.898 62.100 -0.197 0.000 0.967 51 T CB 1.093 69.879 68.868 -0.138 0.000 0.960 51 T HN 0.659 nan 8.240 nan 0.000 0.441 52 I N 3.053 123.458 120.570 -0.274 0.000 2.377 52 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 52 I C 0.144 176.138 176.117 -0.205 0.000 0.987 52 I CA -0.736 60.368 61.300 -0.326 0.000 1.185 52 I CB 1.470 39.134 38.000 -0.559 0.000 1.341 52 I HN 0.291 nan 8.210 nan 0.000 0.455 53 K N 3.904 124.224 120.400 -0.134 0.000 2.265 53 K HA 0.651 4.971 4.320 -0.000 0.000 0.267 53 K C -0.639 175.938 176.600 -0.039 0.000 0.994 53 K CA -0.416 55.826 56.287 -0.075 0.000 0.860 53 K CB 1.865 34.337 32.500 -0.047 0.000 1.099 53 K HN 0.557 nan 8.250 nan 0.000 0.448 54 T N 1.220 115.744 114.554 -0.050 0.000 3.087 54 T HA 0.150 4.500 4.350 -0.000 0.000 0.351 54 T C -0.366 174.304 174.700 -0.049 0.000 1.520 54 T CA -0.694 61.384 62.100 -0.037 0.000 1.111 54 T CB 0.980 69.833 68.868 -0.026 0.000 1.353 54 T HN 0.642 nan 8.240 nan 0.000 0.481 55 N N 1.584 120.263 118.700 -0.035 0.000 2.494 55 N HA 0.235 4.974 4.740 -0.000 0.000 0.182 55 N C 0.807 176.301 175.510 -0.026 0.000 1.076 55 N CA 0.570 53.607 53.050 -0.021 0.000 0.908 55 N CB 0.235 38.720 38.487 -0.004 0.000 0.967 55 N HN 0.618 nan 8.380 nan 0.000 0.449 56 A N 0.292 123.062 122.820 -0.084 0.000 3.245 56 A HA 0.219 4.539 4.320 -0.000 0.000 0.282 56 A C -0.156 177.164 177.584 -0.441 0.000 1.417 56 A CA -0.402 51.509 52.037 -0.210 0.000 1.149 56 A CB -0.449 18.429 19.000 -0.203 0.000 1.155 56 A HN 0.367 nan 8.150 nan 0.000 0.602 57 c N 3.069 121.543 118.600 -0.210 0.000 2.861 57 c HA 0.577 5.147 4.570 -0.000 0.000 0.542 57 c C 0.088 174.136 174.090 -0.071 0.000 1.074 57 c CA -0.282 55.956 56.329 -0.151 0.000 1.232 57 c CB -2.541 39.932 42.510 -0.061 0.000 1.433 57 c HN 0.839 nan 8.230 nan 0.000 0.606 58 H N 0.144 119.226 119.070 0.020 0.000 3.017 58 H HA 0.478 5.034 4.556 -0.000 0.000 0.346 58 H C -0.687 174.667 175.328 0.043 0.000 1.286 58 H CA -0.994 55.070 56.048 0.026 0.000 1.120 58 H CB -0.050 29.731 29.762 0.031 0.000 1.860 58 H HN 0.122 nan 8.280 nan 0.000 0.542 59 N N 0.354 119.181 118.700 0.211 0.000 2.412 59 N HA 0.246 4.986 4.740 -0.000 0.000 0.254 59 N C 1.243 176.907 175.510 0.257 0.000 1.232 59 N CA 1.932 55.080 53.050 0.163 0.000 0.880 59 N CB 0.860 39.416 38.487 0.115 0.000 1.076 59 N HN 1.109 nan 8.380 nan 0.000 0.458 60 G N 0.455 109.385 108.800 0.216 0.000 2.199 60 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 60 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 60 G C 0.528 175.669 174.900 0.402 0.000 0.982 60 G CA 0.170 45.430 45.100 0.267 0.000 0.632 60 G HN 0.875 nan 8.290 nan 0.000 0.529 61 G N 0.125 109.056 108.800 0.219 0.000 2.539 61 G HA2 0.666 4.626 3.960 -0.000 0.000 0.258 61 G HA3 0.666 4.626 3.960 -0.000 0.000 0.258 61 G C 0.626 175.533 174.900 0.013 0.000 1.202 61 G CA 0.455 45.547 45.100 -0.012 0.000 0.851 61 G HN 1.190 nan 8.290 nan 0.000 0.556 62 G N -1.069 107.609 108.800 -0.203 0.000 2.451 62 G HA2 0.695 4.655 3.960 -0.000 0.000 0.303 62 G HA3 0.695 4.655 3.960 -0.000 0.000 0.303 62 G C -0.905 173.827 174.900 -0.281 0.000 1.166 62 G CA -0.531 44.159 45.100 -0.684 0.000 0.884 62 G HN 1.069 nan 8.290 nan 0.000 0.514 63 F N -0.977 118.707 119.950 -0.444 0.000 2.654 63 F HA 0.641 5.168 4.527 -0.000 0.000 0.308 63 F C 0.280 175.967 175.800 -0.189 0.000 1.108 63 F CA -0.646 57.206 58.000 -0.246 0.000 0.957 63 F CB 1.858 40.747 39.000 -0.185 0.000 1.309 63 F HN 0.510 nan 8.300 nan 0.000 0.446 64 S N -0.989 114.667 115.700 -0.073 0.000 2.817 64 S HA 0.356 4.826 4.470 -0.000 0.000 0.262 64 S C -0.541 174.124 174.600 0.108 0.000 1.051 64 S CA -0.273 57.881 58.200 -0.077 0.000 1.185 64 S CB -0.280 62.866 63.200 -0.090 0.000 1.152 64 S HN 0.694 nan 8.310 nan 0.000 0.653 65 E N 1.444 121.750 120.200 0.176 0.000 2.133 65 E HA 0.632 4.982 4.350 -0.000 0.000 0.274 65 E C -1.457 175.185 176.600 0.069 0.000 0.930 65 E CA -0.675 55.785 56.400 0.100 0.000 0.770 65 E CB 2.169 31.891 29.700 0.037 0.000 1.104 65 E HN 0.199 nan 8.360 nan 0.000 0.403 66 V N 4.419 124.334 119.914 0.001 0.000 2.709 66 V HA 0.461 4.581 4.120 -0.000 0.000 0.308 66 V C -0.403 175.509 176.094 -0.303 0.000 1.062 66 V CA -0.783 61.379 62.300 -0.230 0.000 0.901 66 V CB 1.828 33.417 31.823 -0.389 0.000 1.003 66 V HN 0.587 nan 8.190 nan 0.000 0.425 67 I N 3.903 124.250 120.570 -0.370 0.000 2.378 67 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 67 I C -1.141 174.773 176.117 -0.340 0.000 0.992 67 I CA -0.207 60.951 61.300 -0.236 0.000 1.154 67 I CB 1.464 39.398 38.000 -0.111 0.000 1.315 67 I HN 0.424 nan 8.210 nan 0.000 0.448 68 F N 5.749 125.702 119.950 0.004 0.000 2.404 68 F HA 0.563 5.090 4.527 0.000 0.000 0.354 68 F C 0.611 176.412 175.800 0.001 0.000 1.122 68 F CA -0.504 57.499 58.000 0.005 0.000 1.080 68 F CB 0.915 39.923 39.000 0.013 0.000 1.131 68 F HN 0.351 nan 8.300 nan 0.000 0.471 69 R N 0.000 120.577 120.500 0.128 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.145 56.100 0.076 0.000 0.921 69 R CB 0.000 30.317 30.300 0.028 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535