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_G 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 0.000 174.686 174.700 -0.024 0.000 0.000 1 T CA 0.000 62.090 62.100 -0.018 0.000 0.000 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.000 2 P HA 0.338 nan 4.420 nan 0.000 0.271 2 P C -0.615 176.659 177.300 -0.044 0.000 1.218 2 P CA -0.217 62.865 63.100 -0.030 0.000 0.780 2 P CB 0.491 32.176 31.700 -0.025 0.000 0.901 3 D N 0.603 120.975 120.400 -0.048 0.000 2.449 3 D HA -0.013 4.627 4.640 -0.000 0.000 0.236 3 D C 0.909 177.167 176.300 -0.070 0.000 1.149 3 D CA -0.001 53.960 54.000 -0.065 0.000 0.878 3 D CB 0.520 41.285 40.800 -0.059 0.000 1.198 3 D HN 0.382 nan 8.370 nan 0.000 0.446 4 c N 1.772 120.315 118.600 -0.095 0.000 2.605 4 c HA 0.392 4.962 4.570 -0.000 0.000 0.364 4 c C -0.152 173.876 174.090 -0.103 0.000 1.656 4 c CA 0.466 56.736 56.329 -0.098 0.000 2.400 4 c CB 0.030 42.464 42.510 -0.126 0.000 2.132 4 c HN 0.514 nan 8.230 nan 0.000 0.668 5 V N -0.232 119.600 119.914 -0.135 0.000 3.114 5 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 5 V C -0.874 175.138 176.094 -0.136 0.000 1.168 5 V CA -0.099 62.125 62.300 -0.127 0.000 1.015 5 V CB 1.221 32.959 31.823 -0.141 0.000 1.050 5 V HN 0.342 nan 8.190 nan 0.000 0.433 6 T N 1.439 115.928 114.554 -0.109 0.000 2.886 6 T HA 0.945 5.295 4.350 -0.000 0.000 0.292 6 T C 0.024 174.672 174.700 -0.087 0.000 1.012 6 T CA 0.137 62.175 62.100 -0.103 0.000 0.982 6 T CB 1.379 70.199 68.868 -0.080 0.000 1.018 6 T HN 1.786 nan 8.240 nan 0.000 0.451 7 G N 1.895 110.642 108.800 -0.088 0.000 2.315 7 G HA2 0.368 4.328 3.960 -0.000 0.000 0.294 7 G HA3 0.368 4.328 3.960 -0.000 0.000 0.294 7 G C -1.771 173.093 174.900 -0.059 0.000 1.300 7 G CA -0.997 44.064 45.100 -0.066 0.000 0.843 7 G HN 0.612 nan 8.290 nan 0.000 0.527 8 K N -0.449 119.928 120.400 -0.038 0.000 2.138 8 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 8 K C -0.116 176.460 176.600 -0.040 0.000 1.015 8 K CA -0.535 55.739 56.287 -0.022 0.000 0.917 8 K CB 1.849 34.348 32.500 -0.002 0.000 1.021 8 K HN 0.196 nan 8.250 nan 0.000 0.485 9 V N 2.841 122.744 119.914 -0.018 0.000 2.370 9 V HA -0.024 4.096 4.120 -0.000 0.000 0.257 9 V C 1.703 177.779 176.094 -0.030 0.000 1.064 9 V CA 0.278 62.557 62.300 -0.035 0.000 0.975 9 V CB 0.274 32.111 31.823 0.023 0.000 1.067 9 V HN 0.826 nan 8.190 nan 0.000 0.485 10 E N 4.256 124.403 120.200 -0.088 0.000 2.077 10 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 10 E C -0.004 176.637 176.600 0.069 0.000 0.989 10 E CA 1.473 57.852 56.400 -0.035 0.000 0.800 10 E CB 0.288 29.941 29.700 -0.078 0.000 0.746 10 E HN 0.826 nan 8.360 nan 0.000 0.452 11 Y N -2.626 117.678 120.300 0.006 0.000 2.677 11 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 11 Y C -0.848 175.038 175.900 -0.023 0.000 1.196 11 Y CA -0.992 57.108 58.100 0.001 0.000 1.059 11 Y CB 0.765 39.220 38.460 -0.008 0.000 1.315 11 Y HN -0.150 nan 8.280 nan 0.000 0.455 12 T N -0.550 114.118 114.554 0.190 0.000 2.916 12 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 12 T C -1.354 173.317 174.700 -0.049 0.000 1.064 12 T CA -1.014 61.052 62.100 -0.057 0.000 1.011 12 T CB 2.431 71.201 68.868 -0.163 0.000 1.152 12 T HN 0.945 nan 8.240 nan 0.000 0.510 13 K N 0.881 121.079 120.400 -0.336 0.000 2.565 13 K HA 0.363 4.683 4.320 -0.000 0.000 0.249 13 K C -1.903 174.525 176.600 -0.286 0.000 0.958 13 K CA -0.831 55.347 56.287 -0.180 0.000 0.806 13 K CB 1.761 34.249 32.500 -0.019 0.000 1.194 13 K HN 0.727 nan 8.250 nan 0.000 0.434 14 Y N 4.012 124.236 120.300 -0.126 0.000 2.402 14 Y HA 0.203 4.753 4.550 0.000 0.000 0.333 14 Y C -0.265 175.652 175.900 0.027 0.000 1.076 14 Y CA 0.473 58.619 58.100 0.077 0.000 1.299 14 Y CB 0.602 39.161 38.460 0.164 0.000 1.197 14 Y HN 0.608 nan 8.280 nan 0.000 0.517 15 N N 3.619 122.240 118.700 -0.131 0.000 2.459 15 N HA 0.060 4.800 4.740 -0.000 0.000 0.288 15 N C 0.230 175.751 175.510 0.018 0.000 1.186 15 N CA -0.427 52.597 53.050 -0.044 0.000 0.917 15 N CB 1.284 39.706 38.487 -0.107 0.000 1.219 15 N HN 0.775 nan 8.380 nan 0.000 0.525 16 D N -0.453 119.968 120.400 0.035 0.000 2.264 16 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 16 D C 0.134 176.470 176.300 0.060 0.000 0.966 16 D CA 0.925 54.966 54.000 0.067 0.000 0.864 16 D CB 0.123 40.947 40.800 0.039 0.000 0.933 16 D HN 0.540 nan 8.370 nan 0.000 0.499 17 D N -0.889 119.520 120.400 0.016 0.000 2.460 17 D HA 0.004 4.644 4.640 -0.000 0.000 0.229 17 D C -0.102 176.235 176.300 0.062 0.000 1.170 17 D CA -0.115 53.909 54.000 0.040 0.000 0.827 17 D CB -0.279 40.529 40.800 0.013 0.000 0.973 17 D HN 0.069 nan 8.370 nan 0.000 0.496 18 D N -0.043 120.351 120.400 -0.011 0.000 3.039 18 D HA -0.174 4.466 4.640 -0.000 0.000 0.222 18 D C 0.120 176.281 176.300 -0.231 0.000 1.179 18 D CA 1.491 55.383 54.000 -0.181 0.000 0.880 18 D CB -1.861 38.996 40.800 0.094 0.000 1.115 18 D HN 0.590 nan 8.370 nan 0.000 0.416 19 T N -2.361 112.107 114.554 -0.143 0.000 2.824 19 T HA 0.558 4.908 4.350 -0.000 0.000 0.277 19 T C -0.073 174.578 174.700 -0.081 0.000 0.975 19 T CA -0.740 61.364 62.100 0.005 0.000 0.966 19 T CB 1.759 70.705 68.868 0.129 0.000 1.054 19 T HN 0.047 nan 8.240 nan 0.000 0.533 20 F N 0.358 120.254 119.950 -0.089 0.000 2.536 20 F HA 0.503 5.030 4.527 -0.000 0.000 0.322 20 F C -0.183 175.687 175.800 0.117 0.000 1.144 20 F CA -0.501 57.469 58.000 -0.050 0.000 0.924 20 F CB 2.001 40.988 39.000 -0.022 0.000 1.181 20 F HN 0.709 nan 8.300 nan 0.000 0.438 21 T N 5.026 119.490 114.554 -0.151 0.000 2.902 21 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 21 T C -1.303 173.323 174.700 -0.124 0.000 1.009 21 T CA -0.511 61.588 62.100 -0.001 0.000 1.051 21 T CB 1.720 70.608 68.868 0.034 0.000 0.999 21 T HN 0.444 nan 8.240 nan 0.000 0.474 22 V N 2.593 122.514 119.914 0.012 0.000 2.888 22 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 22 V C -1.374 174.583 176.094 -0.228 0.000 1.114 22 V CA -0.919 61.332 62.300 -0.082 0.000 0.940 22 V CB 2.315 34.189 31.823 0.084 0.000 1.021 22 V HN 0.782 nan 8.190 nan 0.000 0.426 23 K N 4.483 124.596 120.400 -0.478 0.000 2.339 23 K HA 0.799 5.119 4.320 -0.000 0.000 0.264 23 K C -1.819 174.579 176.600 -0.337 0.000 0.986 23 K CA -0.300 55.670 56.287 -0.528 0.000 0.866 23 K CB 1.695 33.560 32.500 -1.059 0.000 1.103 23 K HN 0.472 nan 8.250 nan 0.000 0.441 24 V N 4.182 123.955 119.914 -0.235 0.000 2.686 24 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 24 V C 0.627 176.635 176.094 -0.143 0.000 1.065 24 V CA -0.066 62.125 62.300 -0.181 0.000 0.894 24 V CB 1.171 32.871 31.823 -0.206 0.000 1.004 24 V HN 1.053 nan 8.190 nan 0.000 0.424 25 G N 4.607 113.344 108.800 -0.106 0.000 2.596 25 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.295 25 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.295 25 G C 0.295 175.155 174.900 -0.067 0.000 1.240 25 G CA 0.748 45.802 45.100 -0.078 0.000 0.985 25 G HN 1.153 nan 8.290 nan 0.000 0.555 26 D N 0.591 120.961 120.400 -0.050 0.000 2.358 26 D HA 0.260 4.900 4.640 -0.000 0.000 0.224 26 D C 0.466 176.750 176.300 -0.026 0.000 1.123 26 D CA 0.334 54.317 54.000 -0.028 0.000 0.833 26 D CB 0.284 41.076 40.800 -0.013 0.000 0.946 26 D HN 0.362 nan 8.370 nan 0.000 0.505 27 K N 0.645 121.013 120.400 -0.054 0.000 2.324 27 K HA 0.352 4.672 4.320 -0.000 0.000 0.253 27 K C -0.616 175.947 176.600 -0.062 0.000 0.932 27 K CA -0.484 55.777 56.287 -0.043 0.000 0.799 27 K CB 2.601 35.064 32.500 -0.062 0.000 1.154 27 K HN 0.078 nan 8.250 nan 0.000 0.425 28 E N 3.499 123.695 120.200 -0.007 0.000 2.134 28 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 28 E C -0.885 175.764 176.600 0.082 0.000 0.959 28 E CA -0.407 56.000 56.400 0.012 0.000 0.783 28 E CB 0.804 30.549 29.700 0.074 0.000 1.095 28 E HN 0.351 nan 8.360 nan 0.000 0.399 29 L N 3.769 125.060 121.223 0.113 0.000 2.376 29 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 29 L C -0.649 176.484 176.870 0.439 0.000 1.013 29 L CA -1.205 53.781 54.840 0.243 0.000 0.822 29 L CB 1.275 43.424 42.059 0.150 0.000 1.388 29 L HN 0.477 nan 8.230 nan 0.000 0.413 30 F N -1.261 118.839 119.950 0.251 0.000 2.611 30 F HA 0.885 5.412 4.527 0.000 0.000 0.324 30 F C -0.545 175.073 175.800 -0.303 0.000 1.061 30 F CA -0.803 57.242 58.000 0.074 0.000 0.954 30 F CB 2.049 41.058 39.000 0.015 0.000 1.301 30 F HN 0.331 nan 8.300 nan 0.000 0.482 31 T N 1.192 115.506 114.554 -0.401 0.000 2.952 31 T HA 0.257 4.607 4.350 -0.000 0.000 0.305 31 T C -0.063 174.594 174.700 -0.072 0.000 1.064 31 T CA -0.606 61.107 62.100 -0.646 0.000 1.008 31 T CB 0.822 69.020 68.868 -1.117 0.000 1.078 31 T HN 0.902 nan 8.240 nan 0.000 0.459 32 N N 3.337 122.014 118.700 -0.039 0.000 2.398 32 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 32 N C -0.072 175.491 175.510 0.089 0.000 1.122 32 N CA -0.204 52.916 53.050 0.115 0.000 0.866 32 N CB 0.057 38.608 38.487 0.107 0.000 0.970 32 N HN 0.312 nan 8.380 nan 0.000 0.462 33 R N 0.634 121.145 120.500 0.018 0.000 2.248 33 R HA 0.072 4.412 4.340 -0.000 0.000 0.328 33 R C 0.310 176.741 176.300 0.218 0.000 1.067 33 R CA -0.523 55.604 56.100 0.046 0.000 0.924 33 R CB -0.110 30.178 30.300 -0.019 0.000 1.013 33 R HN 0.215 nan 8.270 nan 0.000 0.454 34 W N 1.861 123.136 121.300 -0.042 0.000 2.418 34 W HA -0.031 4.629 4.660 -0.000 0.000 0.292 34 W C 1.415 177.900 176.519 -0.056 0.000 1.213 34 W CA 0.077 57.398 57.345 -0.041 0.000 1.283 34 W CB -0.617 28.837 29.460 -0.009 0.000 1.119 34 W HN 0.504 nan 8.180 nan 0.000 0.542 35 N N 0.410 119.225 118.700 0.192 0.000 2.132 35 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 35 N C 1.720 177.264 175.510 0.057 0.000 1.015 35 N CA 1.464 54.571 53.050 0.095 0.000 0.864 35 N CB -0.937 37.593 38.487 0.072 0.000 1.006 35 N HN 0.187 nan 8.380 nan 0.000 0.430 36 L N 0.721 121.986 121.223 0.070 0.000 2.478 36 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 36 L C 2.191 179.049 176.870 -0.020 0.000 1.140 36 L CA 0.363 55.262 54.840 0.099 0.000 0.842 36 L CB -0.146 42.013 42.059 0.165 0.000 0.953 36 L HN 0.199 nan 8.230 nan 0.000 0.452 37 Q N -0.248 119.423 119.800 -0.215 0.000 2.030 37 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 37 Q C 2.384 178.106 176.000 -0.463 0.000 0.986 37 Q CA 2.207 57.590 55.803 -0.700 0.000 0.843 37 Q CB -0.175 28.175 28.738 -0.647 0.000 0.904 37 Q HN 0.567 nan 8.270 nan 0.000 0.420 38 S N -0.011 115.558 115.700 -0.218 0.000 2.489 38 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 38 S C 1.883 176.444 174.600 -0.064 0.000 0.995 38 S CA 0.366 58.495 58.200 -0.117 0.000 0.934 38 S CB -0.222 62.928 63.200 -0.082 0.000 0.771 38 S HN 0.237 nan 8.310 nan 0.000 0.522 39 L N 0.428 121.621 121.223 -0.050 0.000 2.072 39 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 39 L C 2.562 179.478 176.870 0.077 0.000 1.079 39 L CA 0.911 55.697 54.840 -0.090 0.000 0.752 39 L CB -0.604 41.364 42.059 -0.152 0.000 0.906 39 L HN 0.282 nan 8.230 nan 0.000 0.436 40 L N -0.556 120.805 121.223 0.230 0.000 2.093 40 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 40 L C 2.534 179.582 176.870 0.296 0.000 1.085 40 L CA 0.739 55.801 54.840 0.369 0.000 0.755 40 L CB -0.314 42.027 42.059 0.470 0.000 0.904 40 L HN 0.226 nan 8.230 nan 0.000 0.435 41 L N -0.881 120.477 121.223 0.224 0.000 2.083 41 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 41 L C 2.542 179.488 176.870 0.127 0.000 1.083 41 L CA 1.584 56.549 54.840 0.209 0.000 0.752 41 L CB -0.314 41.849 42.059 0.173 0.000 0.899 41 L HN 0.076 nan 8.230 nan 0.000 0.433 42 S N -0.721 115.024 115.700 0.074 0.000 2.402 42 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 42 S C 2.047 176.683 174.600 0.060 0.000 1.021 42 S CA 0.886 59.107 58.200 0.036 0.000 0.974 42 S CB -0.324 62.860 63.200 -0.028 0.000 0.800 42 S HN 0.625 nan 8.310 nan 0.000 0.484 43 A N 1.108 123.997 122.820 0.115 0.000 1.968 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 43 A C 2.062 179.723 177.584 0.129 0.000 1.169 43 A CA 1.374 53.511 52.037 0.165 0.000 0.638 43 A CB -0.509 18.691 19.000 0.332 0.000 0.812 43 A HN 0.554 nan 8.150 nan 0.000 0.446 44 Q N -0.356 119.524 119.800 0.134 0.000 2.049 44 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 44 Q C 1.933 177.985 176.000 0.085 0.000 0.971 44 Q CA 1.428 57.297 55.803 0.109 0.000 0.833 44 Q CB -0.200 28.618 28.738 0.133 0.000 0.896 44 Q HN 0.661 nan 8.270 nan 0.000 0.434 45 I N 0.914 121.533 120.570 0.082 0.000 2.286 45 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 45 I C 2.094 178.240 176.117 0.048 0.000 1.115 45 I CA 1.680 63.016 61.300 0.061 0.000 1.392 45 I CB -0.139 37.893 38.000 0.053 0.000 1.065 45 I HN 0.378 nan 8.210 nan 0.000 0.418 46 T N -2.236 112.347 114.554 0.048 0.000 3.107 46 T HA 0.283 4.633 4.350 -0.000 0.000 0.249 46 T C 1.421 176.146 174.700 0.042 0.000 1.096 46 T CA 0.293 62.416 62.100 0.038 0.000 1.012 46 T CB 0.284 69.170 68.868 0.031 0.000 0.977 46 T HN 0.506 nan 8.240 nan 0.000 0.527 47 G N 1.939 110.768 108.800 0.049 0.000 2.198 47 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 47 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 47 G C 0.050 174.978 174.900 0.046 0.000 1.025 47 G CA 0.241 45.367 45.100 0.043 0.000 0.769 47 G HN 0.600 nan 8.290 nan 0.000 0.507 48 M N 0.647 120.287 119.600 0.066 0.000 2.252 48 M HA 0.207 4.686 4.480 -0.000 0.000 0.333 48 M C 0.800 177.136 176.300 0.061 0.000 1.111 48 M CA 0.813 56.161 55.300 0.080 0.000 1.140 48 M CB 0.361 33.048 32.600 0.144 0.000 1.538 48 M HN 0.118 nan 8.290 nan 0.000 0.448 49 T N 3.242 117.821 114.554 0.041 0.000 2.728 49 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 49 T C -0.234 174.458 174.700 -0.014 0.000 0.940 49 T CA -0.750 61.353 62.100 0.005 0.000 1.013 49 T CB 0.200 69.066 68.868 -0.003 0.000 0.912 49 T HN 0.534 nan 8.240 nan 0.000 0.484 50 V N 1.794 121.667 119.914 -0.068 0.000 2.881 50 V HA 0.860 4.980 4.120 -0.000 0.000 0.316 50 V C -0.173 175.805 176.094 -0.193 0.000 1.070 50 V CA -0.649 61.545 62.300 -0.176 0.000 0.976 50 V CB 2.059 33.717 31.823 -0.275 0.000 1.038 50 V HN 0.718 nan 8.190 nan 0.000 0.446 51 T N 4.728 119.138 114.554 -0.240 0.000 2.809 51 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 51 T C -0.371 174.163 174.700 -0.276 0.000 0.992 51 T CA -0.042 61.931 62.100 -0.212 0.000 0.957 51 T CB 0.917 69.696 68.868 -0.148 0.000 0.942 51 T HN 0.651 nan 8.240 nan 0.000 0.439 52 I N 3.159 123.549 120.570 -0.299 0.000 2.359 52 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 52 I C 0.263 176.243 176.117 -0.228 0.000 0.987 52 I CA -0.683 60.398 61.300 -0.366 0.000 1.225 52 I CB 1.327 38.960 38.000 -0.612 0.000 1.366 52 I HN 0.287 nan 8.210 nan 0.000 0.466 53 K N 4.006 124.311 120.400 -0.158 0.000 2.293 53 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 53 K C -0.651 175.917 176.600 -0.053 0.000 1.010 53 K CA -0.361 55.872 56.287 -0.090 0.000 0.875 53 K CB 1.775 34.239 32.500 -0.060 0.000 1.106 53 K HN 0.546 nan 8.250 nan 0.000 0.450 54 T N 1.229 115.747 114.554 -0.061 0.000 3.012 54 T HA 0.190 4.540 4.350 -0.000 0.000 0.330 54 T C -0.177 174.491 174.700 -0.053 0.000 1.321 54 T CA -0.682 61.391 62.100 -0.044 0.000 1.067 54 T CB 1.098 69.947 68.868 -0.033 0.000 1.235 54 T HN 0.613 nan 8.240 nan 0.000 0.479 55 N N 1.726 120.402 118.700 -0.040 0.000 2.494 55 N HA 0.222 4.962 4.740 -0.000 0.000 0.182 55 N C 0.798 176.289 175.510 -0.032 0.000 1.076 55 N CA 0.472 53.507 53.050 -0.026 0.000 0.908 55 N CB 0.227 38.709 38.487 -0.008 0.000 0.967 55 N HN 0.625 nan 8.380 nan 0.000 0.449 56 A N 0.290 123.056 122.820 -0.090 0.000 3.157 56 A HA 0.212 4.532 4.320 -0.000 0.000 0.276 56 A C -0.046 177.273 177.584 -0.442 0.000 1.524 56 A CA -0.368 51.538 52.037 -0.218 0.000 1.236 56 A CB -0.483 18.394 19.000 -0.205 0.000 1.173 56 A HN 0.377 nan 8.150 nan 0.000 0.595 57 c N 2.958 121.430 118.600 -0.214 0.000 2.865 57 c HA 0.527 5.097 4.570 -0.000 0.000 0.545 57 c C 0.273 174.326 174.090 -0.062 0.000 1.154 57 c CA -0.378 55.861 56.329 -0.150 0.000 1.375 57 c CB -2.612 39.859 42.510 -0.064 0.000 1.627 57 c HN 0.839 nan 8.230 nan 0.000 0.623 58 H N -0.543 118.541 119.070 0.023 0.000 2.946 58 H HA 0.522 5.078 4.556 -0.000 0.000 0.365 58 H C -0.510 174.846 175.328 0.047 0.000 1.197 58 H CA -1.047 55.019 56.048 0.029 0.000 1.131 58 H CB 0.016 29.799 29.762 0.034 0.000 1.849 58 H HN 0.058 nan 8.280 nan 0.000 0.555 59 N N 0.289 119.117 118.700 0.214 0.000 2.458 59 N HA 0.237 4.977 4.740 -0.000 0.000 0.258 59 N C 1.230 176.900 175.510 0.266 0.000 1.219 59 N CA 1.751 54.904 53.050 0.171 0.000 0.902 59 N CB 0.866 39.426 38.487 0.121 0.000 1.076 59 N HN 1.094 nan 8.380 nan 0.000 0.455 60 G N 0.461 109.400 108.800 0.232 0.000 2.176 60 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 60 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 60 G C 0.520 175.671 174.900 0.418 0.000 0.979 60 G CA 0.174 45.447 45.100 0.288 0.000 0.641 60 G HN 0.872 nan 8.290 nan 0.000 0.530 61 G N 0.129 109.066 108.800 0.228 0.000 2.476 61 G HA2 0.670 4.630 3.960 -0.000 0.000 0.269 61 G HA3 0.670 4.630 3.960 -0.000 0.000 0.269 61 G C 0.627 175.504 174.900 -0.040 0.000 1.195 61 G CA 0.463 45.547 45.100 -0.026 0.000 0.843 61 G HN 1.169 nan 8.290 nan 0.000 0.545 62 G N -0.816 107.826 108.800 -0.262 0.000 2.476 62 G HA2 0.670 4.630 3.960 -0.000 0.000 0.286 62 G HA3 0.670 4.630 3.960 -0.000 0.000 0.286 62 G C -0.834 173.874 174.900 -0.321 0.000 1.177 62 G CA -0.516 44.120 45.100 -0.772 0.000 0.870 62 G HN 1.046 nan 8.290 nan 0.000 0.528 63 F N -0.803 118.868 119.950 -0.466 0.000 2.654 63 F HA 0.636 5.163 4.527 -0.000 0.000 0.308 63 F C 0.345 176.029 175.800 -0.193 0.000 1.108 63 F CA -0.638 57.207 58.000 -0.257 0.000 0.957 63 F CB 1.884 40.767 39.000 -0.195 0.000 1.309 63 F HN 0.487 nan 8.300 nan 0.000 0.446 64 S N -0.844 114.847 115.700 -0.016 0.000 2.728 64 S HA 0.350 4.820 4.470 -0.000 0.000 0.257 64 S C -0.463 174.217 174.600 0.134 0.000 1.060 64 S CA -0.255 57.923 58.200 -0.036 0.000 1.126 64 S CB -0.268 62.890 63.200 -0.071 0.000 1.099 64 S HN 0.696 nan 8.310 nan 0.000 0.617 65 E N 1.499 121.814 120.200 0.191 0.000 2.133 65 E HA 0.624 4.974 4.350 -0.000 0.000 0.274 65 E C -1.461 175.159 176.600 0.033 0.000 0.930 65 E CA -0.614 55.842 56.400 0.093 0.000 0.770 65 E CB 2.092 31.809 29.700 0.029 0.000 1.104 65 E HN 0.194 nan 8.360 nan 0.000 0.403 66 V N 4.413 124.303 119.914 -0.039 0.000 2.789 66 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 66 V C -0.407 175.459 176.094 -0.381 0.000 1.073 66 V CA -0.796 61.332 62.300 -0.287 0.000 0.921 66 V CB 1.915 33.475 31.823 -0.439 0.000 1.009 66 V HN 0.581 nan 8.190 nan 0.000 0.426 67 I N 3.677 123.983 120.570 -0.441 0.000 2.389 67 I HA 0.486 4.655 4.170 -0.000 0.000 0.288 67 I C -1.203 174.697 176.117 -0.361 0.000 0.999 67 I CA -0.204 60.927 61.300 -0.282 0.000 1.129 67 I CB 1.531 39.451 38.000 -0.133 0.000 1.288 67 I HN 0.426 nan 8.210 nan 0.000 0.444 68 F N 5.816 125.766 119.950 -0.001 0.000 2.385 68 F HA 0.553 5.080 4.527 -0.000 0.000 0.360 68 F C 0.626 176.425 175.800 -0.002 0.000 1.122 68 F CA -0.507 57.493 58.000 0.001 0.000 1.090 68 F CB 0.829 39.835 39.000 0.010 0.000 1.150 68 F HN 0.344 nan 8.300 nan 0.000 0.472 69 R N 0.000 120.581 120.500 0.135 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.146 56.100 0.077 0.000 0.921 69 R CB 0.000 30.318 30.300 0.029 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535