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_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 0.000 174.692 174.700 -0.013 0.000 0.000 1 T CA 0.000 62.096 62.100 -0.007 0.000 0.000 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.000 2 P HA 0.354 nan 4.420 nan 0.000 0.271 2 P C -0.634 176.647 177.300 -0.031 0.000 1.218 2 P CA -0.223 62.866 63.100 -0.018 0.000 0.780 2 P CB 0.474 32.167 31.700 -0.012 0.000 0.901 3 D N 0.512 120.890 120.400 -0.037 0.000 2.419 3 D HA 0.001 4.641 4.640 -0.000 0.000 0.236 3 D C 0.894 177.160 176.300 -0.057 0.000 1.165 3 D CA -0.016 53.952 54.000 -0.054 0.000 0.882 3 D CB 0.524 41.294 40.800 -0.050 0.000 1.201 3 D HN 0.389 nan 8.370 nan 0.000 0.443 4 c N 1.385 119.936 118.600 -0.081 0.000 2.646 4 c HA 0.385 4.955 4.570 -0.000 0.000 0.428 4 c C -0.283 173.751 174.090 -0.093 0.000 1.492 4 c CA 0.479 56.759 56.329 -0.083 0.000 2.538 4 c CB 0.051 42.497 42.510 -0.107 0.000 2.609 4 c HN 0.512 nan 8.230 nan 0.000 0.594 5 V N -0.104 119.734 119.914 -0.127 0.000 3.049 5 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 5 V C -0.857 175.158 176.094 -0.132 0.000 1.148 5 V CA -0.093 62.134 62.300 -0.122 0.000 0.990 5 V CB 1.198 32.938 31.823 -0.139 0.000 1.039 5 V HN 0.313 nan 8.190 nan 0.000 0.430 6 T N 1.562 116.052 114.554 -0.105 0.000 2.876 6 T HA 0.968 5.318 4.350 -0.000 0.000 0.289 6 T C 0.074 174.722 174.700 -0.087 0.000 1.014 6 T CA 0.141 62.181 62.100 -0.101 0.000 0.986 6 T CB 1.444 70.266 68.868 -0.077 0.000 1.021 6 T HN 1.815 nan 8.240 nan 0.000 0.458 7 G N 1.752 110.500 108.800 -0.087 0.000 2.327 7 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 7 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 7 G C -1.808 173.057 174.900 -0.058 0.000 1.290 7 G CA -0.991 44.070 45.100 -0.065 0.000 0.857 7 G HN 0.618 nan 8.290 nan 0.000 0.520 8 K N -0.401 119.976 120.400 -0.038 0.000 2.168 8 K HA 0.488 4.808 4.320 -0.000 0.000 0.258 8 K C -0.102 176.473 176.600 -0.041 0.000 1.010 8 K CA -0.568 55.706 56.287 -0.022 0.000 0.929 8 K CB 1.967 34.466 32.500 -0.003 0.000 0.998 8 K HN 0.208 nan 8.250 nan 0.000 0.479 9 V N 2.919 122.821 119.914 -0.021 0.000 2.370 9 V HA -0.031 4.089 4.120 -0.000 0.000 0.257 9 V C 1.718 177.795 176.094 -0.030 0.000 1.064 9 V CA 0.327 62.604 62.300 -0.040 0.000 0.975 9 V CB 0.267 32.099 31.823 0.016 0.000 1.067 9 V HN 0.830 nan 8.190 nan 0.000 0.485 10 E N 4.279 124.431 120.200 -0.080 0.000 2.051 10 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 10 E C -0.021 176.637 176.600 0.096 0.000 0.991 10 E CA 1.502 57.892 56.400 -0.016 0.000 0.799 10 E CB 0.276 29.947 29.700 -0.048 0.000 0.748 10 E HN 0.829 nan 8.360 nan 0.000 0.449 11 Y N -2.426 117.872 120.300 -0.004 0.000 2.624 11 Y HA 0.433 4.982 4.550 -0.000 0.000 0.334 11 Y C -0.744 175.137 175.900 -0.032 0.000 1.155 11 Y CA -1.038 57.057 58.100 -0.008 0.000 1.046 11 Y CB 0.851 39.302 38.460 -0.015 0.000 1.316 11 Y HN -0.163 nan 8.280 nan 0.000 0.457 12 T N -0.495 114.164 114.554 0.175 0.000 2.942 12 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 12 T C -1.215 173.454 174.700 -0.051 0.000 1.044 12 T CA -0.993 61.069 62.100 -0.063 0.000 1.023 12 T CB 2.266 71.046 68.868 -0.147 0.000 1.123 12 T HN 0.930 nan 8.240 nan 0.000 0.512 13 K N 0.970 121.173 120.400 -0.329 0.000 2.565 13 K HA 0.344 4.663 4.320 -0.000 0.000 0.249 13 K C -1.902 174.553 176.600 -0.242 0.000 0.958 13 K CA -0.849 55.344 56.287 -0.157 0.000 0.806 13 K CB 1.738 34.232 32.500 -0.009 0.000 1.194 13 K HN 0.728 nan 8.250 nan 0.000 0.434 14 Y N 4.132 124.384 120.300 -0.079 0.000 2.402 14 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 14 Y C -0.255 175.665 175.900 0.033 0.000 1.076 14 Y CA 0.366 58.524 58.100 0.096 0.000 1.299 14 Y CB 0.604 39.159 38.460 0.159 0.000 1.197 14 Y HN 0.602 nan 8.280 nan 0.000 0.517 15 N N 3.725 122.337 118.700 -0.147 0.000 2.477 15 N HA 0.045 4.785 4.740 -0.000 0.000 0.284 15 N C 0.289 175.810 175.510 0.018 0.000 1.182 15 N CA -0.371 52.649 53.050 -0.050 0.000 0.949 15 N CB 1.208 39.632 38.487 -0.105 0.000 1.204 15 N HN 0.776 nan 8.380 nan 0.000 0.526 16 D N -0.338 120.083 120.400 0.035 0.000 2.264 16 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 16 D C 0.127 176.462 176.300 0.059 0.000 0.966 16 D CA 0.948 54.987 54.000 0.065 0.000 0.864 16 D CB 0.081 40.904 40.800 0.038 0.000 0.933 16 D HN 0.550 nan 8.370 nan 0.000 0.499 17 D N -0.876 119.535 120.400 0.019 0.000 2.460 17 D HA 0.010 4.650 4.640 -0.000 0.000 0.229 17 D C -0.132 176.210 176.300 0.069 0.000 1.170 17 D CA -0.135 53.892 54.000 0.044 0.000 0.827 17 D CB -0.331 40.480 40.800 0.019 0.000 0.973 17 D HN 0.061 nan 8.370 nan 0.000 0.496 18 D N -0.066 120.335 120.400 0.002 0.000 2.983 18 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 18 D C 0.110 176.302 176.300 -0.179 0.000 1.174 18 D CA 1.484 55.395 54.000 -0.148 0.000 0.831 18 D CB -1.880 38.951 40.800 0.052 0.000 1.104 18 D HN 0.592 nan 8.370 nan 0.000 0.421 19 T N -2.511 111.973 114.554 -0.116 0.000 2.862 19 T HA 0.592 4.942 4.350 -0.000 0.000 0.276 19 T C -0.129 174.524 174.700 -0.077 0.000 0.974 19 T CA -0.774 61.333 62.100 0.013 0.000 0.966 19 T CB 1.867 70.828 68.868 0.154 0.000 1.072 19 T HN 0.035 nan 8.240 nan 0.000 0.538 20 F N 0.454 120.354 119.950 -0.083 0.000 2.536 20 F HA 0.492 5.019 4.527 -0.000 0.000 0.322 20 F C -0.226 175.644 175.800 0.115 0.000 1.144 20 F CA -0.519 57.451 58.000 -0.050 0.000 0.924 20 F CB 1.905 40.894 39.000 -0.019 0.000 1.181 20 F HN 0.723 nan 8.300 nan 0.000 0.438 21 T N 4.949 119.410 114.554 -0.155 0.000 2.907 21 T HA 0.671 5.020 4.350 -0.000 0.000 0.284 21 T C -1.264 173.339 174.700 -0.161 0.000 1.004 21 T CA -0.489 61.598 62.100 -0.022 0.000 1.063 21 T CB 1.719 70.592 68.868 0.008 0.000 0.992 21 T HN 0.434 nan 8.240 nan 0.000 0.483 22 V N 2.577 122.472 119.914 -0.033 0.000 2.888 22 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 22 V C -1.367 174.562 176.094 -0.274 0.000 1.114 22 V CA -0.919 61.303 62.300 -0.130 0.000 0.940 22 V CB 2.316 34.153 31.823 0.024 0.000 1.021 22 V HN 0.773 nan 8.190 nan 0.000 0.426 23 K N 4.569 124.663 120.400 -0.509 0.000 2.367 23 K HA 0.784 5.104 4.320 -0.000 0.000 0.263 23 K C -1.766 174.625 176.600 -0.348 0.000 1.000 23 K CA -0.279 55.677 56.287 -0.551 0.000 0.891 23 K CB 1.599 33.445 32.500 -1.090 0.000 1.117 23 K HN 0.463 nan 8.250 nan 0.000 0.443 24 V N 4.200 123.965 119.914 -0.249 0.000 2.686 24 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 24 V C 0.688 176.694 176.094 -0.147 0.000 1.065 24 V CA -0.066 62.120 62.300 -0.189 0.000 0.894 24 V CB 1.136 32.830 31.823 -0.215 0.000 1.004 24 V HN 1.040 nan 8.190 nan 0.000 0.424 25 G N 4.659 113.394 108.800 -0.109 0.000 2.596 25 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.295 25 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.295 25 G C 0.270 175.127 174.900 -0.070 0.000 1.240 25 G CA 0.746 45.798 45.100 -0.080 0.000 0.985 25 G HN 1.147 nan 8.290 nan 0.000 0.555 26 D N 0.581 120.948 120.400 -0.056 0.000 2.427 26 D HA 0.294 4.933 4.640 -0.000 0.000 0.224 26 D C 0.423 176.701 176.300 -0.036 0.000 1.157 26 D CA 0.242 54.222 54.000 -0.035 0.000 0.828 26 D CB 0.319 41.109 40.800 -0.017 0.000 0.974 26 D HN 0.361 nan 8.370 nan 0.000 0.498 27 K N 0.612 120.971 120.400 -0.068 0.000 2.378 27 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 27 K C -0.679 175.865 176.600 -0.093 0.000 0.931 27 K CA -0.472 55.776 56.287 -0.066 0.000 0.794 27 K CB 2.658 35.108 32.500 -0.084 0.000 1.181 27 K HN 0.078 nan 8.250 nan 0.000 0.425 28 E N 3.497 123.669 120.200 -0.046 0.000 2.133 28 E HA 0.417 4.767 4.350 -0.000 0.000 0.274 28 E C -0.902 175.714 176.600 0.027 0.000 0.930 28 E CA -0.419 55.962 56.400 -0.032 0.000 0.770 28 E CB 0.829 30.549 29.700 0.033 0.000 1.104 28 E HN 0.354 nan 8.360 nan 0.000 0.403 29 L N 3.633 124.892 121.223 0.059 0.000 2.359 29 L HA 0.626 4.966 4.340 -0.000 0.000 0.256 29 L C -0.718 176.392 176.870 0.400 0.000 1.026 29 L CA -1.223 53.731 54.840 0.191 0.000 0.828 29 L CB 1.312 43.427 42.059 0.093 0.000 1.406 29 L HN 0.474 nan 8.230 nan 0.000 0.413 30 F N -1.337 118.757 119.950 0.240 0.000 2.603 30 F HA 0.854 5.381 4.527 -0.000 0.000 0.317 30 F C -0.593 175.055 175.800 -0.253 0.000 1.066 30 F CA -0.790 57.270 58.000 0.100 0.000 0.941 30 F CB 2.015 41.024 39.000 0.015 0.000 1.291 30 F HN 0.321 nan 8.300 nan 0.000 0.472 31 T N 1.557 115.866 114.554 -0.408 0.000 2.881 31 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 31 T C 0.065 174.699 174.700 -0.109 0.000 1.000 31 T CA -0.623 61.070 62.100 -0.678 0.000 0.978 31 T CB 0.738 68.938 68.868 -1.114 0.000 0.997 31 T HN 0.886 nan 8.240 nan 0.000 0.443 32 N N 3.583 122.243 118.700 -0.068 0.000 2.449 32 N HA -0.000 4.739 4.740 -0.000 0.000 0.191 32 N C -0.117 175.453 175.510 0.101 0.000 1.161 32 N CA -0.209 52.909 53.050 0.113 0.000 0.863 32 N CB 0.023 38.576 38.487 0.109 0.000 0.980 32 N HN 0.310 nan 8.380 nan 0.000 0.458 33 R N 0.548 121.063 120.500 0.025 0.000 2.216 33 R HA 0.084 4.424 4.340 -0.000 0.000 0.332 33 R C 0.283 176.719 176.300 0.226 0.000 1.056 33 R CA -0.544 55.592 56.100 0.059 0.000 0.901 33 R CB -0.115 30.174 30.300 -0.018 0.000 1.039 33 R HN 0.212 nan 8.270 nan 0.000 0.456 34 W N 1.899 123.174 121.300 -0.041 0.000 2.418 34 W HA -0.032 4.628 4.660 -0.000 0.000 0.292 34 W C 1.411 177.898 176.519 -0.053 0.000 1.213 34 W CA 0.059 57.381 57.345 -0.039 0.000 1.283 34 W CB -0.602 28.852 29.460 -0.010 0.000 1.119 34 W HN 0.506 nan 8.180 nan 0.000 0.542 35 N N 0.445 119.262 118.700 0.196 0.000 2.133 35 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 35 N C 1.735 177.277 175.510 0.053 0.000 1.012 35 N CA 1.627 54.734 53.050 0.094 0.000 0.871 35 N CB -0.999 37.529 38.487 0.070 0.000 1.011 35 N HN 0.194 nan 8.380 nan 0.000 0.435 36 L N 0.798 122.060 121.223 0.066 0.000 2.395 36 L HA -0.081 4.259 4.340 -0.000 0.000 0.218 36 L C 2.252 179.112 176.870 -0.016 0.000 1.130 36 L CA 0.465 55.364 54.840 0.098 0.000 0.826 36 L CB -0.195 41.960 42.059 0.160 0.000 0.941 36 L HN 0.209 nan 8.230 nan 0.000 0.451 37 Q N -0.221 119.452 119.800 -0.212 0.000 2.014 37 Q HA -0.243 4.097 4.340 -0.000 0.000 0.207 37 Q C 2.384 178.105 176.000 -0.465 0.000 0.993 37 Q CA 2.317 57.695 55.803 -0.708 0.000 0.850 37 Q CB -0.232 28.119 28.738 -0.645 0.000 0.916 37 Q HN 0.570 nan 8.270 nan 0.000 0.417 38 S N -0.026 115.544 115.700 -0.217 0.000 2.461 38 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 38 S C 1.905 176.467 174.600 -0.064 0.000 1.005 38 S CA 0.328 58.459 58.200 -0.114 0.000 0.942 38 S CB -0.254 62.898 63.200 -0.080 0.000 0.776 38 S HN 0.241 nan 8.310 nan 0.000 0.514 39 L N 0.609 121.798 121.223 -0.057 0.000 2.027 39 L HA 0.041 4.380 4.340 -0.000 0.000 0.206 39 L C 2.607 179.517 176.870 0.066 0.000 1.074 39 L CA 1.134 55.916 54.840 -0.097 0.000 0.745 39 L CB -0.719 41.243 42.059 -0.162 0.000 0.898 39 L HN 0.284 nan 8.230 nan 0.000 0.433 40 L N -0.501 120.865 121.223 0.238 0.000 2.131 40 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 40 L C 2.539 179.580 176.870 0.284 0.000 1.092 40 L CA 0.748 55.809 54.840 0.368 0.000 0.759 40 L CB -0.334 41.999 42.059 0.456 0.000 0.903 40 L HN 0.244 nan 8.230 nan 0.000 0.435 41 L N -1.082 120.265 121.223 0.207 0.000 2.156 41 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 41 L C 2.547 179.488 176.870 0.118 0.000 1.095 41 L CA 1.481 56.437 54.840 0.194 0.000 0.770 41 L CB -0.273 41.882 42.059 0.159 0.000 0.914 41 L HN 0.054 nan 8.230 nan 0.000 0.439 42 S N -0.530 115.211 115.700 0.068 0.000 2.383 42 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 42 S C 2.076 176.711 174.600 0.058 0.000 1.026 42 S CA 1.005 59.224 58.200 0.033 0.000 0.981 42 S CB -0.387 62.794 63.200 -0.031 0.000 0.818 42 S HN 0.638 nan 8.310 nan 0.000 0.472 43 A N 1.090 123.976 122.820 0.110 0.000 1.930 43 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 43 A C 2.073 179.731 177.584 0.124 0.000 1.175 43 A CA 1.597 53.730 52.037 0.160 0.000 0.627 43 A CB -0.610 18.585 19.000 0.325 0.000 0.815 43 A HN 0.572 nan 8.150 nan 0.000 0.443 44 Q N -0.395 119.483 119.800 0.129 0.000 2.046 44 Q HA -0.115 4.224 4.340 -0.000 0.000 0.200 44 Q C 1.970 178.019 176.000 0.082 0.000 0.975 44 Q CA 1.644 57.510 55.803 0.106 0.000 0.836 44 Q CB -0.219 28.596 28.738 0.129 0.000 0.896 44 Q HN 0.673 nan 8.270 nan 0.000 0.428 45 I N 0.726 121.343 120.570 0.078 0.000 2.226 45 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 45 I C 2.204 178.349 176.117 0.046 0.000 1.100 45 I CA 1.692 63.027 61.300 0.058 0.000 1.374 45 I CB -0.190 37.841 38.000 0.050 0.000 1.057 45 I HN 0.394 nan 8.210 nan 0.000 0.413 46 T N -1.952 112.629 114.554 0.046 0.000 3.129 46 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 46 T C 1.428 176.152 174.700 0.040 0.000 1.117 46 T CA 0.341 62.463 62.100 0.036 0.000 1.034 46 T CB 0.133 69.019 68.868 0.029 0.000 0.968 46 T HN 0.536 nan 8.240 nan 0.000 0.526 47 G N 1.758 110.586 108.800 0.048 0.000 2.176 47 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 47 G HA3 -0.270 3.690 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 0.208 45.333 45.100 0.042 0.000 0.755 47 G HN 0.591 nan 8.290 nan 0.000 0.507 48 M N 0.529 120.167 119.600 0.064 0.000 2.245 48 M HA 0.254 4.734 4.480 -0.000 0.000 0.330 48 M C 0.771 177.106 176.300 0.059 0.000 1.098 48 M CA 0.734 56.081 55.300 0.078 0.000 1.172 48 M CB 0.442 33.127 32.600 0.140 0.000 1.467 48 M HN 0.116 nan 8.290 nan 0.000 0.454 49 T N 2.946 117.525 114.554 0.042 0.000 2.728 49 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 49 T C -0.285 174.406 174.700 -0.016 0.000 0.940 49 T CA -0.758 61.345 62.100 0.005 0.000 1.013 49 T CB 0.269 69.135 68.868 -0.003 0.000 0.912 49 T HN 0.532 nan 8.240 nan 0.000 0.484 50 V N 1.656 121.528 119.914 -0.070 0.000 2.881 50 V HA 0.866 4.986 4.120 -0.000 0.000 0.316 50 V C -0.183 175.800 176.094 -0.183 0.000 1.070 50 V CA -0.669 61.527 62.300 -0.172 0.000 0.976 50 V CB 2.090 33.747 31.823 -0.277 0.000 1.038 50 V HN 0.707 nan 8.190 nan 0.000 0.446 51 T N 4.163 118.581 114.554 -0.226 0.000 2.812 51 T HA 0.665 5.014 4.350 -0.000 0.000 0.282 51 T C -0.410 174.132 174.700 -0.262 0.000 0.990 51 T CA -0.046 61.934 62.100 -0.200 0.000 0.960 51 T CB 0.951 69.735 68.868 -0.140 0.000 0.948 51 T HN 0.646 nan 8.240 nan 0.000 0.438 52 I N 3.166 123.568 120.570 -0.280 0.000 2.359 52 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 52 I C 0.241 176.236 176.117 -0.203 0.000 0.987 52 I CA -0.689 60.412 61.300 -0.331 0.000 1.225 52 I CB 1.372 39.032 38.000 -0.566 0.000 1.366 52 I HN 0.283 nan 8.210 nan 0.000 0.466 53 K N 4.154 124.475 120.400 -0.131 0.000 2.316 53 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 53 K C -0.616 175.967 176.600 -0.029 0.000 1.025 53 K CA -0.308 55.939 56.287 -0.067 0.000 0.896 53 K CB 1.638 34.112 32.500 -0.043 0.000 1.124 53 K HN 0.550 nan 8.250 nan 0.000 0.451 54 T N 1.222 115.755 114.554 -0.035 0.000 3.012 54 T HA 0.185 4.535 4.350 -0.000 0.000 0.330 54 T C -0.170 174.521 174.700 -0.015 0.000 1.321 54 T CA -0.691 61.401 62.100 -0.014 0.000 1.067 54 T CB 1.097 69.963 68.868 -0.003 0.000 1.235 54 T HN 0.604 nan 8.240 nan 0.000 0.479 55 N N 1.654 120.354 118.700 0.001 0.000 2.494 55 N HA 0.241 4.981 4.740 -0.000 0.000 0.182 55 N C 0.719 176.258 175.510 0.048 0.000 1.076 55 N CA 0.402 53.463 53.050 0.020 0.000 0.908 55 N CB 0.247 38.748 38.487 0.023 0.000 0.967 55 N HN 0.608 nan 8.380 nan 0.000 0.449 56 A N 0.230 123.063 122.820 0.022 0.000 3.245 56 A HA 0.223 4.542 4.320 -0.000 0.000 0.282 56 A C -0.044 177.422 177.584 -0.197 0.000 1.417 56 A CA -0.404 51.651 52.037 0.029 0.000 1.149 56 A CB -0.423 18.570 19.000 -0.011 0.000 1.155 56 A HN 0.370 nan 8.150 nan 0.000 0.602 57 c N 4.314 122.913 118.600 -0.002 0.000 2.874 57 c HA 0.401 4.971 4.570 -0.000 0.000 0.523 57 c C 0.370 174.472 174.090 0.020 0.000 1.234 57 c CA -0.462 55.841 56.329 -0.044 0.000 1.485 57 c CB -2.227 40.281 42.510 -0.003 0.000 1.916 57 c HN 0.761 nan 8.230 nan 0.000 0.630 58 H N -0.227 118.856 119.070 0.022 0.000 2.908 58 H HA 0.460 5.016 4.556 -0.000 0.000 0.350 58 H C -0.720 174.633 175.328 0.041 0.000 1.217 58 H CA -1.008 55.056 56.048 0.026 0.000 1.168 58 H CB 0.143 29.924 29.762 0.032 0.000 1.891 58 H HN 0.136 nan 8.280 nan 0.000 0.566 59 N N -0.219 118.565 118.700 0.140 0.000 2.458 59 N HA 0.120 4.859 4.740 -0.000 0.000 0.258 59 N C 1.329 176.932 175.510 0.154 0.000 1.219 59 N CA 1.669 54.777 53.050 0.096 0.000 0.902 59 N CB 0.641 39.184 38.487 0.092 0.000 1.076 59 N HN 0.958 nan 8.380 nan 0.000 0.455 60 G N 0.343 109.219 108.800 0.127 0.000 2.179 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 60 G C 0.530 175.584 174.900 0.258 0.000 0.977 60 G CA 0.201 45.413 45.100 0.186 0.000 0.641 60 G HN 0.873 nan 8.290 nan 0.000 0.533 61 G N -0.090 108.713 108.800 0.005 0.000 2.507 61 G HA2 0.682 4.642 3.960 -0.000 0.000 0.271 61 G HA3 0.682 4.642 3.960 -0.000 0.000 0.271 61 G C 0.608 175.481 174.900 -0.045 0.000 1.189 61 G CA 0.394 45.397 45.100 -0.163 0.000 0.859 61 G HN 1.172 nan 8.290 nan 0.000 0.542 62 G N -1.052 107.615 108.800 -0.221 0.000 2.451 62 G HA2 0.692 4.652 3.960 -0.000 0.000 0.303 62 G HA3 0.692 4.652 3.960 -0.000 0.000 0.303 62 G C -0.868 173.872 174.900 -0.267 0.000 1.166 62 G CA -0.538 44.153 45.100 -0.680 0.000 0.884 62 G HN 0.997 nan 8.290 nan 0.000 0.514 63 F N -1.089 118.599 119.950 -0.438 0.000 2.662 63 F HA 0.680 5.207 4.527 -0.000 0.000 0.312 63 F C 0.385 176.072 175.800 -0.189 0.000 1.113 63 F CA -0.642 57.212 58.000 -0.244 0.000 0.951 63 F CB 1.929 40.817 39.000 -0.187 0.000 1.344 63 F HN 0.503 nan 8.300 nan 0.000 0.462 64 S N -1.523 114.140 115.700 -0.062 0.000 2.744 64 S HA 0.340 4.810 4.470 -0.000 0.000 0.265 64 S C -0.517 174.151 174.600 0.113 0.000 1.065 64 S CA -0.277 57.873 58.200 -0.083 0.000 1.191 64 S CB -0.295 62.850 63.200 -0.091 0.000 1.150 64 S HN 0.684 nan 8.310 nan 0.000 0.646 65 E N 1.565 121.878 120.200 0.188 0.000 2.133 65 E HA 0.620 4.970 4.350 -0.000 0.000 0.274 65 E C -1.429 175.206 176.600 0.059 0.000 0.930 65 E CA -0.596 55.865 56.400 0.101 0.000 0.770 65 E CB 2.074 31.797 29.700 0.038 0.000 1.104 65 E HN 0.200 nan 8.360 nan 0.000 0.403 66 V N 4.446 124.350 119.914 -0.017 0.000 2.789 66 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 66 V C -0.361 175.530 176.094 -0.337 0.000 1.073 66 V CA -0.805 61.338 62.300 -0.263 0.000 0.921 66 V CB 1.943 33.503 31.823 -0.439 0.000 1.009 66 V HN 0.576 nan 8.190 nan 0.000 0.426 67 I N 3.545 123.872 120.570 -0.404 0.000 2.406 67 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 67 I C -1.236 174.669 176.117 -0.352 0.000 0.999 67 I CA -0.192 60.956 61.300 -0.252 0.000 1.124 67 I CB 1.551 39.479 38.000 -0.120 0.000 1.289 67 I HN 0.428 nan 8.210 nan 0.000 0.441 68 F N 5.749 125.700 119.950 0.002 0.000 2.361 68 F HA 0.543 5.069 4.527 -0.000 0.000 0.364 68 F C 0.618 176.418 175.800 0.000 0.000 1.117 68 F CA -0.554 57.448 58.000 0.003 0.000 1.071 68 F CB 0.816 39.822 39.000 0.011 0.000 1.188 68 F HN 0.338 nan 8.300 nan 0.000 0.464 69 R N 0.000 120.578 120.500 0.131 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 30.318 30.300 0.030 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535