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 1r4q_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 0.000 174.682 174.700 -0.030 0.000 0.000 1 T CA 0.000 62.087 62.100 -0.021 0.000 0.000 1 T CB 0.000 68.855 68.868 -0.022 0.000 0.000 2 P HA 0.234 nan 4.420 nan 0.000 0.268 2 P C -0.426 176.844 177.300 -0.049 0.000 1.208 2 P CA -0.085 62.995 63.100 -0.033 0.000 0.777 2 P CB 0.678 32.363 31.700 -0.025 0.000 0.875 3 D N 0.218 120.586 120.400 -0.054 0.000 2.362 3 D HA 0.037 4.676 4.640 -0.002 0.000 0.238 3 D C 0.925 177.182 176.300 -0.072 0.000 1.212 3 D CA -0.059 53.898 54.000 -0.072 0.000 0.902 3 D CB 0.416 41.177 40.800 -0.065 0.000 1.180 3 D HN 0.459 nan 8.370 nan 0.000 0.445 4 c N 0.379 118.923 118.600 -0.093 0.000 3.558 4 c HA 0.480 5.049 4.570 -0.002 0.000 0.564 4 c C -0.391 173.645 174.090 -0.090 0.000 1.255 4 c CA 0.055 56.333 56.329 -0.085 0.000 2.589 4 c CB 0.386 42.836 42.510 -0.099 0.000 3.649 4 c HN 0.361 nan 8.230 nan 0.000 0.478 5 V N 1.060 120.902 119.914 -0.120 0.000 3.077 5 V HA 0.629 4.748 4.120 -0.002 0.000 0.299 5 V C -1.317 174.699 176.094 -0.131 0.000 1.276 5 V CA 0.137 62.369 62.300 -0.114 0.000 0.993 5 V CB 2.292 34.040 31.823 -0.125 0.000 1.076 5 V HN 0.426 nan 8.190 nan 0.000 0.434 6 T N 3.058 117.549 114.554 -0.105 0.000 3.032 6 T HA 0.854 5.203 4.350 -0.002 0.000 0.312 6 T C -0.292 174.361 174.700 -0.078 0.000 1.078 6 T CA 0.209 62.249 62.100 -0.101 0.000 1.028 6 T CB 1.428 70.246 68.868 -0.084 0.000 1.091 6 T HN 1.542 nan 8.240 nan 0.000 0.457 7 G N 2.266 111.020 108.800 -0.076 0.000 2.327 7 G HA2 0.374 4.333 3.960 -0.002 0.000 0.291 7 G HA3 0.374 4.333 3.960 -0.002 0.000 0.291 7 G C -1.772 173.101 174.900 -0.046 0.000 1.290 7 G CA -0.909 44.159 45.100 -0.054 0.000 0.857 7 G HN 0.645 nan 8.290 nan 0.000 0.520 8 K N -0.703 119.679 120.400 -0.029 0.000 2.107 8 K HA 0.547 4.866 4.320 -0.002 0.000 0.251 8 K C -0.151 176.432 176.600 -0.028 0.000 1.012 8 K CA -0.548 55.732 56.287 -0.012 0.000 0.920 8 K CB 1.783 34.284 32.500 0.001 0.000 1.033 8 K HN 0.208 nan 8.250 nan 0.000 0.478 9 V N 2.905 122.813 119.914 -0.010 0.000 2.389 9 V HA -0.012 4.107 4.120 -0.002 0.000 0.264 9 V C 1.459 177.533 176.094 -0.034 0.000 1.049 9 V CA 0.218 62.499 62.300 -0.031 0.000 0.932 9 V CB 0.667 32.503 31.823 0.022 0.000 1.011 9 V HN 0.816 nan 8.190 nan 0.000 0.475 10 E N 3.835 123.975 120.200 -0.099 0.000 2.077 10 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 10 E C -0.146 176.483 176.600 0.050 0.000 0.989 10 E CA 1.450 57.821 56.400 -0.047 0.000 0.800 10 E CB 0.316 29.962 29.700 -0.091 0.000 0.746 10 E HN 0.821 nan 8.360 nan 0.000 0.452 11 Y N -2.600 117.707 120.300 0.012 0.000 2.702 11 Y HA 0.356 4.905 4.550 -0.002 0.000 0.336 11 Y C -0.920 174.966 175.900 -0.024 0.000 1.203 11 Y CA -1.184 56.920 58.100 0.007 0.000 1.072 11 Y CB 0.594 39.052 38.460 -0.003 0.000 1.327 11 Y HN -0.153 nan 8.280 nan 0.000 0.456 12 T N -0.022 114.656 114.554 0.208 0.000 2.930 12 T HA 0.752 5.101 4.350 -0.002 0.000 0.290 12 T C -1.365 173.303 174.700 -0.054 0.000 1.052 12 T CA -0.952 61.102 62.100 -0.077 0.000 1.017 12 T CB 2.440 71.260 68.868 -0.079 0.000 1.137 12 T HN 0.887 nan 8.240 nan 0.000 0.511 13 K N 1.129 121.293 120.400 -0.392 0.000 2.565 13 K HA 0.257 4.576 4.320 -0.002 0.000 0.251 13 K C -2.171 174.299 176.600 -0.216 0.000 0.956 13 K CA -0.686 55.510 56.287 -0.152 0.000 0.809 13 K CB 2.385 34.881 32.500 -0.006 0.000 1.267 13 K HN 0.830 nan 8.250 nan 0.000 0.438 14 Y N 4.656 124.929 120.300 -0.046 0.000 2.350 14 Y HA 0.297 4.846 4.550 -0.002 0.000 0.340 14 Y C -0.121 175.793 175.900 0.023 0.000 1.006 14 Y CA -0.129 58.029 58.100 0.097 0.000 1.166 14 Y CB 0.624 39.205 38.460 0.201 0.000 1.168 14 Y HN 0.500 nan 8.280 nan 0.000 0.502 15 N N 4.103 122.730 118.700 -0.122 0.000 2.476 15 N HA 0.024 4.763 4.740 -0.002 0.000 0.276 15 N C 0.498 176.016 175.510 0.014 0.000 1.204 15 N CA -0.427 52.590 53.050 -0.056 0.000 0.974 15 N CB 0.772 39.158 38.487 -0.168 0.000 1.204 15 N HN 0.745 nan 8.380 nan 0.000 0.543 16 D N 0.244 120.655 120.400 0.019 0.000 2.221 16 D HA -0.143 4.496 4.640 -0.002 0.000 0.204 16 D C 0.126 176.440 176.300 0.023 0.000 0.982 16 D CA 1.121 55.149 54.000 0.048 0.000 0.857 16 D CB 0.092 40.902 40.800 0.016 0.000 0.934 16 D HN 0.574 nan 8.370 nan 0.000 0.475 17 D N -0.551 119.813 120.400 -0.060 0.000 2.460 17 D HA -0.016 4.623 4.640 -0.002 0.000 0.229 17 D C 0.029 176.259 176.300 -0.117 0.000 1.170 17 D CA -0.159 53.800 54.000 -0.069 0.000 0.827 17 D CB -0.034 40.699 40.800 -0.111 0.000 0.973 17 D HN -0.115 nan 8.370 nan 0.000 0.496 18 D N 0.174 120.491 120.400 -0.138 0.000 3.039 18 D HA -0.154 4.485 4.640 -0.002 0.000 0.222 18 D C -0.143 175.753 176.300 -0.673 0.000 1.179 18 D CA 1.456 55.255 54.000 -0.335 0.000 0.880 18 D CB -1.754 39.052 40.800 0.010 0.000 1.115 18 D HN 0.571 nan 8.370 nan 0.000 0.416 19 T N -2.210 112.035 114.554 -0.514 0.000 2.902 19 T HA 0.574 4.923 4.350 -0.002 0.000 0.280 19 T C -0.041 174.456 174.700 -0.338 0.000 0.992 19 T CA -0.838 61.010 62.100 -0.419 0.000 1.015 19 T CB 1.892 70.576 68.868 -0.306 0.000 1.044 19 T HN 0.035 nan 8.240 nan 0.000 0.520 20 F N 0.988 120.737 119.950 -0.335 0.000 2.444 20 F HA 0.521 5.047 4.527 -0.001 0.000 0.342 20 F C 0.008 175.793 175.800 -0.025 0.000 1.121 20 F CA -0.552 57.330 58.000 -0.198 0.000 0.997 20 F CB 1.668 40.585 39.000 -0.139 0.000 1.130 20 F HN 0.667 nan 8.300 nan 0.000 0.454 21 T N 5.290 119.626 114.554 -0.363 0.000 2.867 21 T HA 0.630 4.979 4.350 -0.002 0.000 0.282 21 T C -0.890 173.675 174.700 -0.225 0.000 1.000 21 T CA -0.508 61.508 62.100 -0.140 0.000 1.042 21 T CB 1.536 70.364 68.868 -0.067 0.000 0.973 21 T HN 0.317 nan 8.240 nan 0.000 0.465 22 V N 3.119 123.033 119.914 -0.001 0.000 2.604 22 V HA 0.562 4.681 4.120 -0.002 0.000 0.305 22 V C -0.262 175.725 176.094 -0.179 0.000 1.043 22 V CA -0.971 61.296 62.300 -0.056 0.000 0.888 22 V CB 1.945 33.838 31.823 0.117 0.000 0.995 22 V HN 0.720 nan 8.190 nan 0.000 0.429 23 K N 3.939 124.087 120.400 -0.421 0.000 2.389 23 K HA 0.686 5.005 4.320 -0.002 0.000 0.261 23 K C -1.498 174.900 176.600 -0.336 0.000 1.014 23 K CA -0.187 55.787 56.287 -0.522 0.000 0.920 23 K CB 1.243 32.978 32.500 -1.275 0.000 1.149 23 K HN 0.443 nan 8.250 nan 0.000 0.444 24 V N 3.954 123.743 119.914 -0.208 0.000 2.735 24 V HA 0.698 4.817 4.120 -0.002 0.000 0.310 24 V C 0.921 176.944 176.094 -0.118 0.000 1.061 24 V CA -0.009 62.199 62.300 -0.154 0.000 0.913 24 V CB 1.142 32.869 31.823 -0.159 0.000 1.005 24 V HN 1.025 nan 8.190 nan 0.000 0.428 25 G N 3.853 112.599 108.800 -0.089 0.000 2.622 25 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.307 25 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.307 25 G C 0.633 175.502 174.900 -0.051 0.000 1.226 25 G CA 0.882 45.944 45.100 -0.063 0.000 0.997 25 G HN 0.938 nan 8.290 nan 0.000 0.551 26 D N 0.163 120.540 120.400 -0.039 0.000 2.379 26 D HA 0.072 4.711 4.640 -0.002 0.000 0.218 26 D C 0.600 176.889 176.300 -0.019 0.000 1.006 26 D CA 0.333 54.321 54.000 -0.020 0.000 0.893 26 D CB 0.100 40.895 40.800 -0.008 0.000 1.019 26 D HN 0.377 nan 8.370 nan 0.000 0.503 27 K N 1.280 121.661 120.400 -0.032 0.000 2.258 27 K HA 0.199 4.518 4.320 -0.002 0.000 0.264 27 K C 0.068 176.644 176.600 -0.040 0.000 1.007 27 K CA 0.004 56.276 56.287 -0.025 0.000 0.941 27 K CB 1.364 33.838 32.500 -0.042 0.000 0.966 27 K HN 0.237 nan 8.250 nan 0.000 0.480 28 E N 3.443 123.638 120.200 -0.009 0.000 2.402 28 E HA 0.202 4.551 4.350 -0.002 0.000 0.244 28 E C -0.883 175.749 176.600 0.053 0.000 0.945 28 E CA -0.238 56.158 56.400 -0.006 0.000 0.774 28 E CB 0.386 30.102 29.700 0.028 0.000 1.296 28 E HN 0.393 nan 8.360 nan 0.000 0.414 29 L N 3.152 124.423 121.223 0.080 0.000 2.544 29 L HA 0.686 5.025 4.340 -0.002 0.000 0.256 29 L C -0.034 177.009 176.870 0.289 0.000 1.097 29 L CA -0.994 53.952 54.840 0.177 0.000 0.812 29 L CB 0.506 42.708 42.059 0.238 0.000 1.440 29 L HN 0.463 nan 8.230 nan 0.000 0.496 30 F N -2.295 117.671 119.950 0.026 0.000 2.745 30 F HA 0.794 5.320 4.527 -0.002 0.000 0.316 30 F C -0.824 174.564 175.800 -0.687 0.000 1.155 30 F CA -0.682 57.191 58.000 -0.212 0.000 0.937 30 F CB 1.885 40.781 39.000 -0.174 0.000 1.361 30 F HN 0.352 nan 8.300 nan 0.000 0.472 31 T N 0.875 115.180 114.554 -0.415 0.000 2.982 31 T HA 0.280 4.629 4.350 -0.002 0.000 0.321 31 T C -0.589 173.986 174.700 -0.209 0.000 1.229 31 T CA -0.405 61.304 62.100 -0.652 0.000 1.044 31 T CB 1.087 69.388 68.868 -0.944 0.000 1.184 31 T HN 0.986 nan 8.240 nan 0.000 0.477 32 N N 2.827 121.399 118.700 -0.213 0.000 2.270 32 N HA 0.033 4.772 4.740 -0.002 0.000 0.198 32 N C -0.193 175.142 175.510 -0.292 0.000 1.117 32 N CA -0.412 52.507 53.050 -0.219 0.000 0.845 32 N CB 0.273 38.711 38.487 -0.083 0.000 0.980 32 N HN 0.299 nan 8.380 nan 0.000 0.486 33 R N 0.887 121.249 120.500 -0.230 0.000 2.308 33 R HA 0.082 4.421 4.340 -0.002 0.000 0.325 33 R C 0.204 176.462 176.300 -0.069 0.000 1.161 33 R CA -0.477 55.564 56.100 -0.098 0.000 1.022 33 R CB -0.547 29.727 30.300 -0.043 0.000 1.091 33 R HN 0.272 nan 8.270 nan 0.000 0.497 34 W N 1.835 123.129 121.300 -0.011 0.000 2.292 34 W HA -0.244 4.417 4.660 0.001 0.000 0.304 34 W C 1.538 178.040 176.519 -0.029 0.000 1.228 34 W CA 1.154 58.490 57.345 -0.015 0.000 1.241 34 W CB -0.222 29.238 29.460 -0.000 0.000 1.142 34 W HN 0.521 nan 8.180 nan 0.000 0.520 35 N N 0.032 118.856 118.700 0.207 0.000 2.396 35 N HA -0.070 4.669 4.740 -0.002 0.000 0.180 35 N C 1.639 177.189 175.510 0.067 0.000 1.028 35 N CA 1.008 54.127 53.050 0.116 0.000 0.893 35 N CB -0.662 37.886 38.487 0.101 0.000 0.967 35 N HN 0.280 nan 8.380 nan 0.000 0.440 36 L N 1.174 122.438 121.223 0.070 0.000 2.275 36 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 36 L C 2.484 179.353 176.870 -0.002 0.000 1.119 36 L CA 0.764 55.667 54.840 0.106 0.000 0.790 36 L CB -0.169 41.998 42.059 0.179 0.000 0.919 36 L HN 0.133 nan 8.230 nan 0.000 0.443 37 Q N -0.934 118.767 119.800 -0.166 0.000 1.975 37 Q HA -0.249 4.090 4.340 -0.002 0.000 0.205 37 Q C 2.463 178.245 176.000 -0.363 0.000 0.990 37 Q CA 2.259 57.726 55.803 -0.560 0.000 0.845 37 Q CB -0.236 28.164 28.738 -0.563 0.000 0.913 37 Q HN 0.333 nan 8.270 nan 0.000 0.420 38 S N 0.091 115.692 115.700 -0.164 0.000 2.359 38 S HA -0.171 4.298 4.470 -0.002 0.000 0.223 38 S C 1.911 176.456 174.600 -0.091 0.000 1.039 38 S CA 1.249 59.389 58.200 -0.101 0.000 1.042 38 S CB -0.415 62.756 63.200 -0.048 0.000 0.915 38 S HN 0.312 nan 8.310 nan 0.000 0.439 39 L N 0.710 121.882 121.223 -0.086 0.000 2.043 39 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 39 L C 2.469 179.281 176.870 -0.098 0.000 1.075 39 L CA 1.372 56.118 54.840 -0.157 0.000 0.752 39 L CB -0.561 41.400 42.059 -0.163 0.000 0.891 39 L HN 0.349 nan 8.230 nan 0.000 0.432 40 L N -1.133 120.130 121.223 0.068 0.000 2.109 40 L HA -0.203 4.136 4.340 -0.002 0.000 0.207 40 L C 2.443 179.427 176.870 0.191 0.000 1.086 40 L CA 0.656 55.630 54.840 0.225 0.000 0.760 40 L CB -0.300 41.988 42.059 0.381 0.000 0.910 40 L HN 0.203 nan 8.230 nan 0.000 0.437 41 L N -1.026 120.269 121.223 0.120 0.000 2.083 41 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 41 L C 2.545 179.466 176.870 0.084 0.000 1.083 41 L CA 1.592 56.523 54.840 0.152 0.000 0.752 41 L CB -0.271 41.852 42.059 0.106 0.000 0.899 41 L HN 0.118 nan 8.230 nan 0.000 0.433 42 S N -0.345 115.366 115.700 0.018 0.000 2.383 42 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 42 S C 2.105 176.705 174.600 -0.001 0.000 1.026 42 S CA 0.946 59.139 58.200 -0.012 0.000 0.981 42 S CB -0.533 62.625 63.200 -0.071 0.000 0.818 42 S HN 0.638 nan 8.310 nan 0.000 0.472 43 A N 1.709 124.534 122.820 0.009 0.000 1.877 43 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 43 A C 2.152 179.788 177.584 0.087 0.000 1.186 43 A CA 1.820 53.898 52.037 0.067 0.000 0.620 43 A CB -0.823 18.298 19.000 0.202 0.000 0.822 43 A HN 0.590 nan 8.150 nan 0.000 0.443 44 Q N -0.279 119.584 119.800 0.106 0.000 2.096 44 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 44 Q C 1.852 177.896 176.000 0.074 0.000 0.982 44 Q CA 1.985 57.847 55.803 0.097 0.000 0.850 44 Q CB -0.292 28.524 28.738 0.131 0.000 0.901 44 Q HN 0.694 nan 8.270 nan 0.000 0.422 45 I N 0.742 121.352 120.570 0.067 0.000 2.546 45 I HA -0.146 4.023 4.170 -0.002 0.000 0.255 45 I C 1.955 178.094 176.117 0.036 0.000 1.163 45 I CA 1.403 62.734 61.300 0.051 0.000 1.457 45 I CB -0.107 37.919 38.000 0.044 0.000 1.092 45 I HN 0.348 nan 8.210 nan 0.000 0.434 46 T N -2.271 112.302 114.554 0.032 0.000 3.081 46 T HA 0.278 4.627 4.350 -0.002 0.000 0.250 46 T C 1.530 176.247 174.700 0.029 0.000 1.100 46 T CA 0.368 62.482 62.100 0.023 0.000 1.038 46 T CB 0.424 69.298 68.868 0.011 0.000 0.962 46 T HN 0.454 nan 8.240 nan 0.000 0.516 47 G N 2.041 110.864 108.800 0.038 0.000 2.160 47 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 47 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 47 G C 0.031 174.955 174.900 0.040 0.000 1.022 47 G CA 0.154 45.276 45.100 0.037 0.000 0.741 47 G HN 0.564 nan 8.290 nan 0.000 0.508 48 M N 0.442 120.076 119.600 0.056 0.000 2.232 48 M HA 0.316 4.795 4.480 -0.002 0.000 0.321 48 M C 0.788 177.125 176.300 0.062 0.000 1.101 48 M CA 0.614 55.957 55.300 0.071 0.000 1.181 48 M CB 0.341 33.013 32.600 0.121 0.000 1.432 48 M HN 0.124 nan 8.290 nan 0.000 0.457 49 T N 2.100 116.682 114.554 0.046 0.000 2.799 49 T HA 0.524 4.873 4.350 -0.002 0.000 0.286 49 T C -0.253 174.447 174.700 -0.000 0.000 0.973 49 T CA -0.831 61.276 62.100 0.012 0.000 1.035 49 T CB 0.844 69.709 68.868 -0.004 0.000 0.932 49 T HN 0.544 nan 8.240 nan 0.000 0.469 50 V N 0.900 120.787 119.914 -0.045 0.000 3.019 50 V HA 0.919 5.038 4.120 -0.002 0.000 0.317 50 V C -0.389 175.596 176.094 -0.183 0.000 1.094 50 V CA -0.771 61.449 62.300 -0.135 0.000 1.000 50 V CB 2.143 33.877 31.823 -0.150 0.000 1.060 50 V HN 0.795 nan 8.190 nan 0.000 0.443 51 T N 3.616 118.016 114.554 -0.257 0.000 2.890 51 T HA 0.655 5.004 4.350 -0.002 0.000 0.295 51 T C -0.744 173.771 174.700 -0.309 0.000 0.993 51 T CA 0.018 61.980 62.100 -0.230 0.000 0.979 51 T CB 1.026 69.789 68.868 -0.176 0.000 0.967 51 T HN 0.598 nan 8.240 nan 0.000 0.441 52 I N 3.274 123.645 120.570 -0.332 0.000 2.353 52 I HA 0.370 4.539 4.170 -0.002 0.000 0.293 52 I C 0.193 176.148 176.117 -0.271 0.000 0.992 52 I CA -0.332 60.708 61.300 -0.433 0.000 1.268 52 I CB 1.109 38.716 38.000 -0.654 0.000 1.387 52 I HN 0.369 nan 8.210 nan 0.000 0.478 53 K N 3.928 124.201 120.400 -0.212 0.000 2.358 53 K HA 0.734 5.053 4.320 -0.002 0.000 0.260 53 K C -0.571 175.986 176.600 -0.071 0.000 0.956 53 K CA -0.626 55.589 56.287 -0.121 0.000 0.834 53 K CB 1.923 34.366 32.500 -0.096 0.000 1.102 53 K HN 0.613 nan 8.250 nan 0.000 0.431 54 T N 0.734 115.253 114.554 -0.059 0.000 2.827 54 T HA 0.191 4.540 4.350 -0.002 0.000 0.328 54 T C -0.306 174.374 174.700 -0.033 0.000 1.598 54 T CA -0.636 61.443 62.100 -0.035 0.000 1.043 54 T CB 1.209 70.061 68.868 -0.027 0.000 1.447 54 T HN 0.653 nan 8.240 nan 0.000 0.491 55 N N 1.008 119.695 118.700 -0.021 0.000 2.290 55 N HA 0.181 4.920 4.740 -0.002 0.000 0.179 55 N C 1.396 176.918 175.510 0.020 0.000 1.016 55 N CA 0.590 53.640 53.050 0.000 0.000 0.871 55 N CB 0.078 38.569 38.487 0.008 0.000 0.987 55 N HN 0.637 nan 8.380 nan 0.000 0.431 56 A N 0.629 123.442 122.820 -0.012 0.000 2.478 56 A HA 0.036 4.355 4.320 -0.002 0.000 0.239 56 A C 0.859 178.307 177.584 -0.226 0.000 1.480 56 A CA -0.043 51.965 52.037 -0.049 0.000 1.308 56 A CB -1.157 17.760 19.000 -0.138 0.000 0.899 56 A HN 0.493 nan 8.150 nan 0.000 0.600 57 c N 1.958 120.527 118.600 -0.052 0.000 2.657 57 c HA 0.185 4.754 4.570 -0.002 0.000 0.442 57 c C 0.694 174.785 174.090 0.001 0.000 1.328 57 c CA -0.070 56.225 56.329 -0.057 0.000 1.431 57 c CB -2.901 39.598 42.510 -0.018 0.000 1.603 57 c HN 0.747 nan 8.230 nan 0.000 0.603 58 H N -1.486 117.591 119.070 0.010 0.000 2.690 58 H HA 0.528 5.083 4.556 -0.002 0.000 0.368 58 H C -0.286 175.064 175.328 0.036 0.000 1.150 58 H CA -1.012 55.047 56.048 0.018 0.000 1.174 58 H CB -0.076 29.697 29.762 0.019 0.000 1.684 58 H HN 0.147 nan 8.280 nan 0.000 0.538 59 N N 0.864 119.646 118.700 0.136 0.000 2.225 59 N HA 0.212 4.951 4.740 -0.002 0.000 0.257 59 N C 1.285 176.899 175.510 0.173 0.000 1.252 59 N CA 2.570 55.685 53.050 0.108 0.000 0.833 59 N CB 0.210 38.759 38.487 0.102 0.000 1.068 59 N HN 1.062 nan 8.380 nan 0.000 0.468 60 G N -0.054 108.826 108.800 0.133 0.000 2.179 60 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 60 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 60 G C 0.440 175.477 174.900 0.229 0.000 0.977 60 G CA 0.036 45.252 45.100 0.193 0.000 0.641 60 G HN 0.883 nan 8.290 nan 0.000 0.533 61 G N 0.056 108.804 108.800 -0.086 0.000 2.400 61 G HA2 0.702 4.661 3.960 -0.002 0.000 0.301 61 G HA3 0.702 4.661 3.960 -0.002 0.000 0.301 61 G C 0.538 175.232 174.900 -0.343 0.000 1.154 61 G CA 0.407 45.318 45.100 -0.314 0.000 0.852 61 G HN 1.137 nan 8.290 nan 0.000 0.511 62 G N -0.533 107.904 108.800 -0.605 0.000 2.448 62 G HA2 0.636 4.595 3.960 -0.002 0.000 0.285 62 G HA3 0.636 4.595 3.960 -0.002 0.000 0.285 62 G C -0.674 173.917 174.900 -0.516 0.000 1.176 62 G CA -0.434 43.964 45.100 -1.169 0.000 0.852 62 G HN 0.874 nan 8.290 nan 0.000 0.530 63 F N -1.036 118.609 119.950 -0.509 0.000 2.650 63 F HA 0.748 5.274 4.527 -0.001 0.000 0.320 63 F C 0.407 176.080 175.800 -0.212 0.000 1.091 63 F CA -0.923 56.905 58.000 -0.287 0.000 0.962 63 F CB 2.028 40.890 39.000 -0.231 0.000 1.363 63 F HN 0.510 nan 8.300 nan 0.000 0.482 64 S N -2.250 113.585 115.700 0.224 0.000 2.702 64 S HA 0.316 4.785 4.470 -0.002 0.000 0.257 64 S C -0.694 173.996 174.600 0.150 0.000 0.981 64 S CA -0.388 57.885 58.200 0.122 0.000 1.414 64 S CB -0.489 62.704 63.200 -0.013 0.000 1.239 64 S HN 0.701 nan 8.310 nan 0.000 0.676 65 E N 1.012 121.293 120.200 0.135 0.000 2.212 65 E HA 0.737 5.086 4.350 -0.002 0.000 0.268 65 E C -1.535 175.012 176.600 -0.089 0.000 0.902 65 E CA -0.890 55.519 56.400 0.015 0.000 0.779 65 E CB 2.488 32.173 29.700 -0.025 0.000 1.172 65 E HN 0.180 nan 8.360 nan 0.000 0.409 66 V N 3.577 123.386 119.914 -0.175 0.000 2.891 66 V HA 0.400 4.519 4.120 -0.002 0.000 0.304 66 V C -0.747 175.031 176.094 -0.526 0.000 1.171 66 V CA -0.692 61.359 62.300 -0.414 0.000 0.943 66 V CB 1.982 33.488 31.823 -0.527 0.000 1.037 66 V HN 0.597 nan 8.190 nan 0.000 0.427 67 I N 3.751 123.998 120.570 -0.538 0.000 2.404 67 I HA 0.530 4.699 4.170 -0.002 0.000 0.293 67 I C -1.264 174.519 176.117 -0.556 0.000 0.992 67 I CA -0.333 60.720 61.300 -0.412 0.000 1.149 67 I CB 1.682 39.554 38.000 -0.212 0.000 1.315 67 I HN 0.427 nan 8.210 nan 0.000 0.446 68 F N 5.671 125.606 119.950 -0.024 0.000 2.402 68 F HA 0.601 5.127 4.527 -0.002 0.000 0.355 68 F C 0.328 176.118 175.800 -0.016 0.000 1.123 68 F CA -0.534 57.455 58.000 -0.019 0.000 1.021 68 F CB 1.224 40.219 39.000 -0.007 0.000 1.160 68 F HN 0.382 nan 8.300 nan 0.000 0.451 69 R N 0.000 120.575 120.500 0.125 0.000 2.786 69 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 69 R CA 0.000 56.144 56.100 0.073 0.000 0.921 69 R CB 0.000 30.314 30.300 0.023 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535