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_J 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 0.000 174.687 174.700 -0.022 0.000 0.000 1 T CA 0.000 62.090 62.100 -0.016 0.000 0.000 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.000 2 P HA 0.363 nan 4.420 nan 0.000 0.275 2 P C -0.646 176.630 177.300 -0.041 0.000 1.227 2 P CA -0.262 62.821 63.100 -0.027 0.000 0.781 2 P CB 0.484 32.171 31.700 -0.022 0.000 0.906 3 D N 0.635 121.007 120.400 -0.045 0.000 2.478 3 D HA -0.027 4.613 4.640 -0.000 0.000 0.234 3 D C 0.950 177.210 176.300 -0.066 0.000 1.154 3 D CA 0.031 53.994 54.000 -0.062 0.000 0.874 3 D CB 0.508 41.275 40.800 -0.056 0.000 1.198 3 D HN 0.415 nan 8.370 nan 0.000 0.455 4 c N 1.683 120.229 118.600 -0.090 0.000 2.646 4 c HA 0.398 4.968 4.570 -0.000 0.000 0.428 4 c C -0.200 173.832 174.090 -0.096 0.000 1.492 4 c CA 0.505 56.779 56.329 -0.091 0.000 2.538 4 c CB 0.046 42.484 42.510 -0.118 0.000 2.609 4 c HN 0.509 nan 8.230 nan 0.000 0.594 5 V N 0.049 119.885 119.914 -0.129 0.000 3.049 5 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 5 V C -0.863 175.152 176.094 -0.133 0.000 1.148 5 V CA -0.095 62.133 62.300 -0.121 0.000 0.990 5 V CB 1.195 32.938 31.823 -0.133 0.000 1.039 5 V HN 0.364 nan 8.190 nan 0.000 0.430 6 T N 1.697 116.188 114.554 -0.105 0.000 2.861 6 T HA 0.952 5.302 4.350 -0.000 0.000 0.287 6 T C 0.095 174.744 174.700 -0.085 0.000 1.003 6 T CA 0.135 62.175 62.100 -0.100 0.000 0.977 6 T CB 1.397 70.218 68.868 -0.077 0.000 0.996 6 T HN 1.737 nan 8.240 nan 0.000 0.448 7 G N 1.833 110.581 108.800 -0.086 0.000 2.321 7 G HA2 0.399 4.359 3.960 -0.000 0.000 0.296 7 G HA3 0.399 4.359 3.960 -0.000 0.000 0.296 7 G C -1.813 173.052 174.900 -0.058 0.000 1.287 7 G CA -0.972 44.089 45.100 -0.064 0.000 0.846 7 G HN 0.592 nan 8.290 nan 0.000 0.508 8 K N -0.285 120.093 120.400 -0.037 0.000 2.126 8 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 8 K C -0.129 176.450 176.600 -0.035 0.000 1.007 8 K CA -0.586 55.689 56.287 -0.020 0.000 0.928 8 K CB 2.126 34.625 32.500 -0.002 0.000 1.013 8 K HN 0.196 nan 8.250 nan 0.000 0.473 9 V N 3.010 122.916 119.914 -0.014 0.000 2.381 9 V HA -0.038 4.082 4.120 -0.000 0.000 0.257 9 V C 1.754 177.832 176.094 -0.026 0.000 1.057 9 V CA 0.371 62.653 62.300 -0.030 0.000 1.013 9 V CB 0.160 31.999 31.823 0.027 0.000 1.069 9 V HN 0.833 nan 8.190 nan 0.000 0.484 10 E N 4.258 124.411 120.200 -0.080 0.000 2.085 10 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 10 E C -0.008 176.646 176.600 0.090 0.000 0.994 10 E CA 1.502 57.888 56.400 -0.024 0.000 0.801 10 E CB 0.282 29.944 29.700 -0.063 0.000 0.743 10 E HN 0.836 nan 8.360 nan 0.000 0.453 11 Y N -2.675 117.628 120.300 0.005 0.000 2.702 11 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 11 Y C -0.960 174.925 175.900 -0.024 0.000 1.203 11 Y CA -1.010 57.090 58.100 0.001 0.000 1.072 11 Y CB 0.751 39.206 38.460 -0.008 0.000 1.327 11 Y HN -0.153 nan 8.280 nan 0.000 0.456 12 T N -0.365 114.301 114.554 0.187 0.000 2.924 12 T HA 0.719 5.069 4.350 -0.000 0.000 0.291 12 T C -1.338 173.319 174.700 -0.071 0.000 1.045 12 T CA -0.991 61.071 62.100 -0.065 0.000 1.015 12 T CB 2.414 71.203 68.868 -0.132 0.000 1.103 12 T HN 0.943 nan 8.240 nan 0.000 0.496 13 K N 1.052 121.248 120.400 -0.340 0.000 2.507 13 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 13 K C -1.885 174.540 176.600 -0.292 0.000 0.943 13 K CA -0.878 55.301 56.287 -0.179 0.000 0.794 13 K CB 1.841 34.327 32.500 -0.022 0.000 1.188 13 K HN 0.723 nan 8.250 nan 0.000 0.428 14 Y N 3.890 124.130 120.300 -0.100 0.000 2.335 14 Y HA 0.260 4.810 4.550 0.000 0.000 0.331 14 Y C -0.369 175.546 175.900 0.025 0.000 1.094 14 Y CA 0.312 58.464 58.100 0.086 0.000 1.253 14 Y CB 0.699 39.255 38.460 0.161 0.000 1.203 14 Y HN 0.621 nan 8.280 nan 0.000 0.508 15 N N 3.559 122.174 118.700 -0.143 0.000 2.432 15 N HA 0.069 4.809 4.740 -0.000 0.000 0.292 15 N C 0.149 175.665 175.510 0.011 0.000 1.193 15 N CA -0.446 52.572 53.050 -0.053 0.000 0.878 15 N CB 1.375 39.789 38.487 -0.121 0.000 1.252 15 N HN 0.786 nan 8.380 nan 0.000 0.520 16 D N -0.417 120.001 120.400 0.029 0.000 2.264 16 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 16 D C 0.121 176.455 176.300 0.057 0.000 0.966 16 D CA 0.968 55.006 54.000 0.064 0.000 0.864 16 D CB 0.134 40.956 40.800 0.037 0.000 0.933 16 D HN 0.532 nan 8.370 nan 0.000 0.499 17 D N -0.822 119.585 120.400 0.011 0.000 2.460 17 D HA -0.000 4.640 4.640 -0.000 0.000 0.229 17 D C -0.130 176.206 176.300 0.061 0.000 1.170 17 D CA -0.108 53.914 54.000 0.038 0.000 0.827 17 D CB -0.303 40.505 40.800 0.013 0.000 0.973 17 D HN 0.081 nan 8.370 nan 0.000 0.496 18 D N 0.105 120.498 120.400 -0.011 0.000 2.983 18 D HA -0.174 4.466 4.640 -0.000 0.000 0.225 18 D C 0.081 176.244 176.300 -0.229 0.000 1.174 18 D CA 1.474 55.357 54.000 -0.195 0.000 0.831 18 D CB -1.914 38.902 40.800 0.028 0.000 1.104 18 D HN 0.582 nan 8.370 nan 0.000 0.421 19 T N -2.466 112.004 114.554 -0.141 0.000 2.881 19 T HA 0.579 4.929 4.350 -0.000 0.000 0.278 19 T C -0.133 174.512 174.700 -0.091 0.000 0.982 19 T CA -0.792 61.308 62.100 -0.000 0.000 0.989 19 T CB 1.885 70.826 68.868 0.122 0.000 1.058 19 T HN 0.037 nan 8.240 nan 0.000 0.529 20 F N 0.569 120.460 119.950 -0.098 0.000 2.507 20 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 20 F C -0.166 175.693 175.800 0.099 0.000 1.136 20 F CA -0.507 57.452 58.000 -0.067 0.000 0.930 20 F CB 1.903 40.880 39.000 -0.039 0.000 1.166 20 F HN 0.719 nan 8.300 nan 0.000 0.436 21 T N 5.019 119.436 114.554 -0.229 0.000 2.902 21 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 21 T C -1.288 173.312 174.700 -0.167 0.000 1.009 21 T CA -0.519 61.551 62.100 -0.049 0.000 1.051 21 T CB 1.778 70.647 68.868 0.001 0.000 0.999 21 T HN 0.430 nan 8.240 nan 0.000 0.474 22 V N 2.520 122.433 119.914 -0.002 0.000 2.841 22 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 22 V C -1.314 174.644 176.094 -0.226 0.000 1.090 22 V CA -0.909 61.338 62.300 -0.089 0.000 0.930 22 V CB 2.287 34.151 31.823 0.070 0.000 1.014 22 V HN 0.775 nan 8.190 nan 0.000 0.425 23 K N 4.445 124.565 120.400 -0.465 0.000 2.394 23 K HA 0.785 5.105 4.320 -0.000 0.000 0.260 23 K C -1.802 174.601 176.600 -0.328 0.000 0.967 23 K CA -0.287 55.696 56.287 -0.507 0.000 0.855 23 K CB 1.647 33.538 32.500 -1.015 0.000 1.101 23 K HN 0.463 nan 8.250 nan 0.000 0.433 24 V N 4.117 123.893 119.914 -0.230 0.000 2.760 24 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 24 V C 0.613 176.625 176.094 -0.137 0.000 1.077 24 V CA -0.032 62.163 62.300 -0.176 0.000 0.910 24 V CB 1.184 32.888 31.823 -0.199 0.000 1.008 24 V HN 1.050 nan 8.190 nan 0.000 0.424 25 G N 4.563 113.302 108.800 -0.101 0.000 2.582 25 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.288 25 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.288 25 G C 0.289 175.151 174.900 -0.064 0.000 1.247 25 G CA 0.686 45.742 45.100 -0.073 0.000 0.972 25 G HN 1.131 nan 8.290 nan 0.000 0.557 26 D N 0.549 120.920 120.400 -0.048 0.000 2.342 26 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 26 D C 0.483 176.768 176.300 -0.025 0.000 1.101 26 D CA 0.380 54.364 54.000 -0.027 0.000 0.837 26 D CB 0.271 41.064 40.800 -0.012 0.000 0.938 26 D HN 0.361 nan 8.370 nan 0.000 0.508 27 K N 0.742 121.111 120.400 -0.052 0.000 2.270 27 K HA 0.344 4.664 4.320 -0.000 0.000 0.255 27 K C -0.556 176.006 176.600 -0.064 0.000 0.936 27 K CA -0.477 55.785 56.287 -0.041 0.000 0.809 27 K CB 2.529 34.994 32.500 -0.058 0.000 1.131 27 K HN 0.083 nan 8.250 nan 0.000 0.427 28 E N 3.537 123.730 120.200 -0.013 0.000 2.109 28 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 28 E C -0.853 175.794 176.600 0.079 0.000 0.954 28 E CA -0.392 56.010 56.400 0.003 0.000 0.779 28 E CB 0.770 30.505 29.700 0.059 0.000 1.093 28 E HN 0.343 nan 8.360 nan 0.000 0.401 29 L N 3.848 125.137 121.223 0.111 0.000 2.350 29 L HA 0.618 4.958 4.340 -0.000 0.000 0.260 29 L C -0.663 176.475 176.870 0.446 0.000 1.015 29 L CA -1.221 53.769 54.840 0.251 0.000 0.821 29 L CB 1.265 43.426 42.059 0.170 0.000 1.370 29 L HN 0.471 nan 8.230 nan 0.000 0.416 30 F N -1.211 118.877 119.950 0.230 0.000 2.593 30 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 30 F C -0.553 175.050 175.800 -0.329 0.000 1.060 30 F CA -0.791 57.237 58.000 0.046 0.000 0.940 30 F CB 2.017 41.014 39.000 -0.005 0.000 1.268 30 F HN 0.322 nan 8.300 nan 0.000 0.475 31 T N 1.455 115.731 114.554 -0.464 0.000 2.881 31 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 31 T C -0.037 174.599 174.700 -0.107 0.000 1.000 31 T CA -0.619 61.066 62.100 -0.692 0.000 0.978 31 T CB 0.765 68.959 68.868 -1.123 0.000 0.997 31 T HN 0.879 nan 8.240 nan 0.000 0.443 32 N N 3.410 122.070 118.700 -0.067 0.000 2.383 32 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 32 N C -0.080 175.502 175.510 0.120 0.000 1.141 32 N CA -0.261 52.863 53.050 0.122 0.000 0.851 32 N CB 0.077 38.633 38.487 0.116 0.000 0.976 32 N HN 0.308 nan 8.380 nan 0.000 0.465 33 R N 0.590 121.113 120.500 0.038 0.000 2.216 33 R HA 0.082 4.422 4.340 -0.000 0.000 0.332 33 R C 0.238 176.676 176.300 0.230 0.000 1.056 33 R CA -0.504 55.641 56.100 0.075 0.000 0.901 33 R CB -0.053 30.245 30.300 -0.004 0.000 1.039 33 R HN 0.224 nan 8.270 nan 0.000 0.456 34 W N 1.811 123.088 121.300 -0.038 0.000 2.418 34 W HA -0.021 4.639 4.660 -0.000 0.000 0.292 34 W C 1.395 177.883 176.519 -0.051 0.000 1.213 34 W CA 0.048 57.371 57.345 -0.037 0.000 1.283 34 W CB -0.602 28.854 29.460 -0.008 0.000 1.119 34 W HN 0.502 nan 8.180 nan 0.000 0.542 35 N N 0.463 119.281 118.700 0.197 0.000 2.132 35 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 35 N C 1.753 177.298 175.510 0.058 0.000 1.015 35 N CA 1.422 54.531 53.050 0.097 0.000 0.864 35 N CB -0.958 37.574 38.487 0.075 0.000 1.006 35 N HN 0.187 nan 8.380 nan 0.000 0.430 36 L N 0.818 122.084 121.223 0.072 0.000 2.376 36 L HA -0.101 4.238 4.340 -0.000 0.000 0.219 36 L C 2.252 179.104 176.870 -0.030 0.000 1.133 36 L CA 0.575 55.474 54.840 0.099 0.000 0.816 36 L CB -0.199 41.961 42.059 0.168 0.000 0.933 36 L HN 0.216 nan 8.230 nan 0.000 0.449 37 Q N -0.353 119.310 119.800 -0.228 0.000 2.030 37 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 37 Q C 2.423 178.135 176.000 -0.481 0.000 0.986 37 Q CA 2.236 57.607 55.803 -0.720 0.000 0.843 37 Q CB -0.203 28.138 28.738 -0.661 0.000 0.904 37 Q HN 0.583 nan 8.270 nan 0.000 0.420 38 S N 0.145 115.710 115.700 -0.224 0.000 2.436 38 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 38 S C 1.949 176.510 174.600 -0.064 0.000 1.014 38 S CA 0.429 58.556 58.200 -0.121 0.000 0.950 38 S CB -0.322 62.828 63.200 -0.085 0.000 0.784 38 S HN 0.253 nan 8.310 nan 0.000 0.504 39 L N 0.610 121.801 121.223 -0.054 0.000 2.027 39 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 39 L C 2.632 179.553 176.870 0.084 0.000 1.074 39 L CA 1.089 55.875 54.840 -0.090 0.000 0.745 39 L CB -0.730 41.232 42.059 -0.161 0.000 0.898 39 L HN 0.281 nan 8.230 nan 0.000 0.433 40 L N -0.537 120.829 121.223 0.238 0.000 2.046 40 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 40 L C 2.574 179.617 176.870 0.289 0.000 1.077 40 L CA 0.778 55.838 54.840 0.367 0.000 0.747 40 L CB -0.379 41.958 42.059 0.462 0.000 0.896 40 L HN 0.229 nan 8.230 nan 0.000 0.432 41 L N -0.825 120.530 121.223 0.219 0.000 2.083 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 41 L C 2.573 179.518 176.870 0.125 0.000 1.083 41 L CA 1.625 56.586 54.840 0.202 0.000 0.752 41 L CB -0.343 41.812 42.059 0.161 0.000 0.899 41 L HN 0.085 nan 8.230 nan 0.000 0.433 42 S N -0.581 115.164 115.700 0.076 0.000 2.383 42 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 42 S C 2.064 176.702 174.600 0.064 0.000 1.026 42 S CA 0.997 59.220 58.200 0.037 0.000 0.981 42 S CB -0.432 62.751 63.200 -0.029 0.000 0.818 42 S HN 0.641 nan 8.310 nan 0.000 0.472 43 A N 1.086 123.977 122.820 0.118 0.000 1.969 43 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 43 A C 2.071 179.735 177.584 0.133 0.000 1.169 43 A CA 1.511 53.651 52.037 0.171 0.000 0.635 43 A CB -0.568 18.636 19.000 0.339 0.000 0.810 43 A HN 0.564 nan 8.150 nan 0.000 0.445 44 Q N -0.310 119.572 119.800 0.136 0.000 2.016 44 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 44 Q C 1.964 178.016 176.000 0.086 0.000 0.978 44 Q CA 1.667 57.536 55.803 0.110 0.000 0.833 44 Q CB -0.227 28.592 28.738 0.134 0.000 0.895 44 Q HN 0.667 nan 8.270 nan 0.000 0.427 45 I N 0.780 121.399 120.570 0.082 0.000 2.226 45 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 45 I C 2.200 178.347 176.117 0.049 0.000 1.100 45 I CA 1.707 63.044 61.300 0.061 0.000 1.374 45 I CB -0.234 37.798 38.000 0.053 0.000 1.057 45 I HN 0.407 nan 8.210 nan 0.000 0.413 46 T N -2.022 112.562 114.554 0.049 0.000 3.129 46 T HA 0.234 4.584 4.350 -0.000 0.000 0.251 46 T C 1.476 176.201 174.700 0.042 0.000 1.117 46 T CA 0.364 62.487 62.100 0.039 0.000 1.034 46 T CB 0.192 69.079 68.868 0.032 0.000 0.968 46 T HN 0.536 nan 8.240 nan 0.000 0.526 47 G N 1.744 110.574 108.800 0.049 0.000 2.160 47 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 47 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 47 G C 0.055 174.982 174.900 0.046 0.000 1.008 47 G CA 0.231 45.357 45.100 0.043 0.000 0.724 47 G HN 0.587 nan 8.290 nan 0.000 0.514 48 M N 0.635 120.274 119.600 0.066 0.000 2.250 48 M HA 0.225 4.705 4.480 -0.000 0.000 0.325 48 M C 0.792 177.127 176.300 0.058 0.000 1.084 48 M CA 0.840 56.187 55.300 0.078 0.000 1.161 48 M CB 0.355 33.040 32.600 0.141 0.000 1.481 48 M HN 0.115 nan 8.290 nan 0.000 0.449 49 T N 3.010 117.588 114.554 0.040 0.000 2.743 49 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 49 T C -0.323 174.364 174.700 -0.021 0.000 0.945 49 T CA -0.749 61.352 62.100 0.002 0.000 1.030 49 T CB 0.330 69.194 68.868 -0.006 0.000 0.912 49 T HN 0.534 nan 8.240 nan 0.000 0.483 50 V N 1.735 121.604 119.914 -0.076 0.000 2.881 50 V HA 0.883 5.003 4.120 -0.000 0.000 0.316 50 V C -0.253 175.725 176.094 -0.193 0.000 1.070 50 V CA -0.654 61.538 62.300 -0.181 0.000 0.976 50 V CB 2.148 33.804 31.823 -0.279 0.000 1.038 50 V HN 0.727 nan 8.190 nan 0.000 0.446 51 T N 4.533 118.946 114.554 -0.235 0.000 2.812 51 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 51 T C -0.412 174.125 174.700 -0.271 0.000 0.990 51 T CA -0.076 61.900 62.100 -0.206 0.000 0.960 51 T CB 1.080 69.861 68.868 -0.145 0.000 0.948 51 T HN 0.664 nan 8.240 nan 0.000 0.438 52 I N 3.112 123.508 120.570 -0.291 0.000 2.359 52 I HA 0.382 4.552 4.170 -0.000 0.000 0.294 52 I C 0.217 176.202 176.117 -0.219 0.000 0.987 52 I CA -0.687 60.404 61.300 -0.348 0.000 1.225 52 I CB 1.324 38.977 38.000 -0.577 0.000 1.366 52 I HN 0.292 nan 8.210 nan 0.000 0.466 53 K N 4.067 124.378 120.400 -0.149 0.000 2.265 53 K HA 0.602 4.922 4.320 -0.000 0.000 0.267 53 K C -0.590 175.980 176.600 -0.050 0.000 0.994 53 K CA -0.360 55.876 56.287 -0.086 0.000 0.860 53 K CB 1.787 34.252 32.500 -0.058 0.000 1.099 53 K HN 0.549 nan 8.250 nan 0.000 0.448 54 T N 1.182 115.702 114.554 -0.056 0.000 3.047 54 T HA 0.181 4.531 4.350 -0.000 0.000 0.340 54 T C -0.279 174.391 174.700 -0.049 0.000 1.421 54 T CA -0.692 61.384 62.100 -0.041 0.000 1.090 54 T CB 1.081 69.929 68.868 -0.032 0.000 1.292 54 T HN 0.635 nan 8.240 nan 0.000 0.480 55 N N 1.589 120.266 118.700 -0.038 0.000 2.463 55 N HA 0.245 4.985 4.740 -0.000 0.000 0.181 55 N C 0.784 176.276 175.510 -0.031 0.000 1.078 55 N CA 0.405 53.441 53.050 -0.023 0.000 0.902 55 N CB 0.242 38.725 38.487 -0.007 0.000 0.970 55 N HN 0.618 nan 8.380 nan 0.000 0.451 56 A N 0.380 123.144 122.820 -0.093 0.000 3.215 56 A HA 0.210 4.530 4.320 -0.000 0.000 0.269 56 A C -0.147 177.164 177.584 -0.456 0.000 1.517 56 A CA -0.381 51.520 52.037 -0.226 0.000 1.221 56 A CB -0.483 18.385 19.000 -0.220 0.000 1.160 56 A HN 0.364 nan 8.150 nan 0.000 0.620 57 c N 3.112 121.588 118.600 -0.207 0.000 2.615 57 c HA 0.584 5.154 4.570 -0.000 0.000 0.503 57 c C 0.034 174.099 174.090 -0.042 0.000 1.039 57 c CA -0.214 56.032 56.329 -0.139 0.000 1.226 57 c CB -2.538 39.942 42.510 -0.049 0.000 1.447 57 c HN 0.853 nan 8.230 nan 0.000 0.572 58 H N 0.111 119.194 119.070 0.022 0.000 3.014 58 H HA 0.432 4.988 4.556 -0.000 0.000 0.337 58 H C -0.814 174.542 175.328 0.047 0.000 1.320 58 H CA -0.960 55.105 56.048 0.027 0.000 1.128 58 H CB -0.143 29.637 29.762 0.030 0.000 1.862 58 H HN 0.114 nan 8.280 nan 0.000 0.536 59 N N 0.524 119.357 118.700 0.221 0.000 2.412 59 N HA 0.260 5.000 4.740 -0.000 0.000 0.258 59 N C 1.237 176.889 175.510 0.237 0.000 1.236 59 N CA 1.939 55.088 53.050 0.166 0.000 0.882 59 N CB 0.853 39.410 38.487 0.116 0.000 1.066 59 N HN 1.120 nan 8.380 nan 0.000 0.465 60 G N 0.698 109.623 108.800 0.208 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 0.513 175.639 174.900 0.376 0.000 0.979 60 G CA 0.116 45.369 45.100 0.255 0.000 0.641 60 G HN 0.870 nan 8.290 nan 0.000 0.530 61 G N 0.144 109.069 108.800 0.208 0.000 2.476 61 G HA2 0.674 4.634 3.960 -0.000 0.000 0.269 61 G HA3 0.674 4.634 3.960 -0.000 0.000 0.269 61 G C 0.629 175.505 174.900 -0.041 0.000 1.195 61 G CA 0.477 45.563 45.100 -0.024 0.000 0.843 61 G HN 1.163 nan 8.290 nan 0.000 0.545 62 G N -0.881 107.768 108.800 -0.253 0.000 2.451 62 G HA2 0.703 4.663 3.960 -0.000 0.000 0.303 62 G HA3 0.703 4.663 3.960 -0.000 0.000 0.303 62 G C -0.852 173.878 174.900 -0.283 0.000 1.166 62 G CA -0.542 44.128 45.100 -0.716 0.000 0.884 62 G HN 1.089 nan 8.290 nan 0.000 0.514 63 F N -1.262 118.422 119.950 -0.442 0.000 2.693 63 F HA 0.632 5.159 4.527 -0.000 0.000 0.309 63 F C 0.338 176.023 175.800 -0.192 0.000 1.129 63 F CA -0.526 57.325 58.000 -0.249 0.000 0.948 63 F CB 1.747 40.634 39.000 -0.190 0.000 1.315 63 F HN 0.519 nan 8.300 nan 0.000 0.447 64 S N -1.233 114.469 115.700 0.002 0.000 2.679 64 S HA 0.338 4.808 4.470 -0.000 0.000 0.258 64 S C -0.438 174.253 174.600 0.151 0.000 1.068 64 S CA -0.249 57.935 58.200 -0.027 0.000 1.115 64 S CB -0.215 62.944 63.200 -0.068 0.000 1.078 64 S HN 0.684 nan 8.310 nan 0.000 0.603 65 E N 1.520 121.831 120.200 0.185 0.000 2.134 65 E HA 0.630 4.980 4.350 -0.000 0.000 0.278 65 E C -1.440 175.180 176.600 0.034 0.000 0.959 65 E CA -0.588 55.865 56.400 0.089 0.000 0.783 65 E CB 2.054 31.770 29.700 0.027 0.000 1.095 65 E HN 0.183 nan 8.360 nan 0.000 0.399 66 V N 4.501 124.394 119.914 -0.036 0.000 2.841 66 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 66 V C -0.459 175.426 176.094 -0.347 0.000 1.090 66 V CA -0.775 61.364 62.300 -0.269 0.000 0.930 66 V CB 1.890 33.470 31.823 -0.404 0.000 1.014 66 V HN 0.575 nan 8.190 nan 0.000 0.425 67 I N 3.725 124.044 120.570 -0.418 0.000 2.389 67 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 67 I C -1.240 174.659 176.117 -0.363 0.000 0.999 67 I CA -0.217 60.921 61.300 -0.270 0.000 1.129 67 I CB 1.614 39.536 38.000 -0.129 0.000 1.288 67 I HN 0.428 nan 8.210 nan 0.000 0.444 68 F N 5.892 125.842 119.950 -0.000 0.000 2.361 68 F HA 0.537 5.064 4.527 0.000 0.000 0.364 68 F C 0.623 176.423 175.800 -0.001 0.000 1.120 68 F CA -0.504 57.497 58.000 0.001 0.000 1.102 68 F CB 0.711 39.717 39.000 0.010 0.000 1.183 68 F HN 0.342 nan 8.300 nan 0.000 0.476 69 R N 0.000 120.578 120.500 0.130 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 0.074 0.000 0.921 69 R CB 0.000 30.316 30.300 0.027 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535