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 3cjt_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TP 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.272 176.300 -0.047 0.000 0.000 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.009 0.000 0.000 2 K N 2.202 122.566 120.400 -0.060 0.000 2.245 2 K HA 0.593 4.913 4.320 -0.000 0.000 0.234 2 K C -0.713 175.953 176.600 0.109 0.000 1.021 2 K CA -0.816 55.444 56.287 -0.044 0.000 0.898 2 K CB 1.491 33.822 32.500 -0.283 0.000 1.163 2 K HN 0.062 nan 8.250 nan 0.000 0.459 3 K N 1.626 122.102 120.400 0.127 0.000 2.250 3 K HA 0.197 4.516 4.320 -0.000 0.000 0.280 3 K C -0.624 176.072 176.600 0.161 0.000 1.098 3 K CA -0.435 55.924 56.287 0.121 0.000 0.916 3 K CB 0.744 33.291 32.500 0.078 0.000 1.209 3 K HN 0.181 nan 8.250 nan 0.000 0.461 4 V N 3.803 123.794 119.914 0.127 0.000 2.521 4 V HA -0.057 4.063 4.120 -0.000 0.000 0.286 4 V C 1.515 177.606 176.094 -0.004 0.000 1.034 4 V CA -0.073 62.252 62.300 0.041 0.000 1.045 4 V CB 0.920 32.743 31.823 -0.001 0.000 0.974 4 V HN 0.686 nan 8.190 nan 0.000 0.480 5 V N 1.986 121.869 119.914 -0.053 0.000 2.949 5 V HA 0.692 4.812 4.120 -0.000 0.000 0.245 5 V C 0.684 176.664 176.094 -0.189 0.000 1.086 5 V CA 0.812 63.085 62.300 -0.045 0.000 1.097 5 V CB -0.092 31.772 31.823 0.069 0.000 0.762 5 V HN 0.966 nan 8.190 nan 0.000 0.470 6 A N -0.688 121.923 122.820 -0.348 0.000 2.605 6 A HA 0.735 5.055 4.320 -0.000 0.000 0.294 6 A C -1.274 176.133 177.584 -0.296 0.000 1.062 6 A CA 0.141 51.938 52.037 -0.400 0.000 0.682 6 A CB 2.070 20.565 19.000 -0.842 0.000 1.278 6 A HN 0.962 nan 8.150 nan 0.000 0.410 7 V N 2.729 122.522 119.914 -0.202 0.000 2.266 7 V HA 0.459 4.579 4.120 -0.000 0.000 0.266 7 V C -0.770 175.248 176.094 -0.127 0.000 1.036 7 V CA -0.345 61.865 62.300 -0.151 0.000 0.828 7 V CB 0.634 32.400 31.823 -0.094 0.000 1.081 7 V HN 0.818 nan 8.190 nan 0.000 0.449 8 V N 6.289 126.107 119.914 -0.161 0.000 2.479 8 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 8 V C 0.514 176.547 176.094 -0.102 0.000 1.031 8 V CA 0.012 62.225 62.300 -0.144 0.000 1.038 8 V CB 0.958 32.660 31.823 -0.202 0.000 0.981 8 V HN 0.785 nan 8.190 nan 0.000 0.478 9 K N 5.710 126.068 120.400 -0.070 0.000 2.263 9 K HA 0.661 4.981 4.320 -0.000 0.000 0.272 9 K C -1.063 175.511 176.600 -0.043 0.000 1.033 9 K CA -0.361 55.903 56.287 -0.037 0.000 0.884 9 K CB 0.678 33.166 32.500 -0.020 0.000 1.107 9 K HN 0.596 nan 8.250 nan 0.000 0.460 10 L N 2.776 123.979 121.223 -0.034 0.000 2.350 10 L HA 0.452 4.792 4.340 -0.000 0.000 0.260 10 L C -0.673 176.191 176.870 -0.011 0.000 1.015 10 L CA -1.064 53.749 54.840 -0.046 0.000 0.821 10 L CB 2.403 44.405 42.059 -0.096 0.000 1.370 10 L HN 0.524 nan 8.230 nan 0.000 0.416 11 Q N 2.822 122.609 119.800 -0.021 0.000 2.309 11 Q HA 0.664 5.004 4.340 -0.000 0.000 0.270 11 Q C -1.577 174.409 176.000 -0.024 0.000 1.023 11 Q CA -0.406 55.401 55.803 0.007 0.000 0.758 11 Q CB 2.677 31.426 28.738 0.020 0.000 1.247 11 Q HN 0.435 nan 8.270 nan 0.000 0.455 12 L N 3.213 124.425 121.223 -0.019 0.000 2.381 12 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 12 L C -2.437 174.498 176.870 0.107 0.000 0.997 12 L CA -2.554 52.243 54.840 -0.070 0.000 0.818 12 L CB 1.964 43.767 42.059 -0.427 0.000 1.310 12 L HN 0.348 nan 8.230 nan 0.000 0.416 13 P HA 0.080 nan 4.420 nan 0.000 0.267 13 P C -0.508 176.926 177.300 0.223 0.000 1.205 13 P CA -0.235 62.937 63.100 0.121 0.000 0.765 13 P CB 0.729 32.466 31.700 0.063 0.000 0.828 14 A N 3.838 126.762 122.820 0.173 0.000 2.567 14 A HA 0.379 4.699 4.320 -0.000 0.000 0.240 14 A C 1.597 179.223 177.584 0.069 0.000 1.053 14 A CA 0.736 52.828 52.037 0.092 0.000 0.755 14 A CB -1.358 17.636 19.000 -0.010 0.000 0.978 14 A HN 0.897 nan 8.150 nan 0.000 0.507 15 G N 1.787 110.606 108.800 0.032 0.000 2.155 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 15 G C 0.385 175.327 174.900 0.069 0.000 0.983 15 G CA 0.998 46.109 45.100 0.019 0.000 0.676 15 G HN 0.897 nan 8.290 nan 0.000 0.528 16 K N -0.267 120.212 120.400 0.131 0.000 2.860 16 K HA 0.578 4.898 4.320 -0.000 0.000 0.204 16 K C 0.844 177.467 176.600 0.039 0.000 1.127 16 K CA 0.175 56.504 56.287 0.070 0.000 1.050 16 K CB 0.931 33.459 32.500 0.047 0.000 0.745 16 K HN 0.562 nan 8.250 nan 0.000 0.459 17 A N 1.129 123.973 122.820 0.040 0.000 2.425 17 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 17 A C 0.521 178.068 177.584 -0.062 0.000 1.077 17 A CA 0.281 52.256 52.037 -0.102 0.000 0.781 17 A CB 0.190 19.033 19.000 -0.261 0.000 1.020 17 A HN 0.317 nan 8.150 nan 0.000 0.494 18 T N -1.752 112.762 114.554 -0.067 0.000 2.812 18 T HA 0.637 4.987 4.350 -0.000 0.000 0.294 18 T C -2.598 172.085 174.700 -0.030 0.000 1.159 18 T CA -1.152 60.926 62.100 -0.037 0.000 1.008 18 T CB 1.249 70.101 68.868 -0.027 0.000 1.289 18 T HN 0.202 nan 8.240 nan 0.000 0.514 19 P HA 0.196 nan 4.420 nan 0.000 0.223 19 P C 0.625 177.909 177.300 -0.026 0.000 1.151 19 P CA 0.640 63.730 63.100 -0.017 0.000 0.787 19 P CB -0.409 31.286 31.700 -0.010 0.000 0.788 20 A N 0.872 123.676 122.820 -0.027 0.000 2.507 20 A HA 0.231 4.551 4.320 -0.000 0.000 0.235 20 A C -2.036 175.525 177.584 -0.039 0.000 1.070 20 A CA -0.832 51.188 52.037 -0.030 0.000 0.768 20 A CB -1.290 17.695 19.000 -0.026 0.000 1.011 20 A HN 0.056 nan 8.150 nan 0.000 0.502 21 P HA 0.039 nan 4.420 nan 0.000 0.264 21 P C -1.846 175.424 177.300 -0.051 0.000 1.179 21 P CA -0.373 62.700 63.100 -0.044 0.000 0.763 21 P CB -0.031 31.647 31.700 -0.036 0.000 0.806 22 P HA -0.031 nan 4.420 nan 0.000 0.231 22 P C 1.068 178.318 177.300 -0.084 0.000 1.168 22 P CA 0.472 63.531 63.100 -0.068 0.000 0.779 22 P CB -0.007 31.648 31.700 -0.075 0.000 0.844 23 V N 0.502 120.365 119.914 -0.084 0.000 2.261 23 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 23 V C 2.620 178.656 176.094 -0.097 0.000 1.047 23 V CA 2.393 64.635 62.300 -0.095 0.000 1.015 23 V CB -1.985 29.816 31.823 -0.036 0.000 0.642 23 V HN 0.166 nan 8.190 nan 0.000 0.446 24 G N 1.057 109.818 108.800 -0.066 0.000 2.587 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 24 G C -0.082 174.780 174.900 -0.063 0.000 1.240 24 G CA 1.452 46.518 45.100 -0.057 0.000 0.794 24 G HN 0.530 nan 8.290 nan 0.000 0.580 25 P HA -0.101 nan 4.420 nan 0.000 0.216 25 P C 2.165 179.429 177.300 -0.061 0.000 1.153 25 P CA 2.266 65.333 63.100 -0.056 0.000 0.858 25 P CB -0.199 31.472 31.700 -0.049 0.000 0.789 26 A N -1.257 121.516 122.820 -0.078 0.000 1.855 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 26 A C 2.107 179.646 177.584 -0.076 0.000 1.191 26 A CA 1.538 53.527 52.037 -0.081 0.000 0.613 26 A CB -1.534 17.388 19.000 -0.130 0.000 0.829 26 A HN 0.081 nan 8.150 nan 0.000 0.442 27 L N -0.269 120.863 121.223 -0.153 0.000 2.131 27 L HA 0.076 4.416 4.340 -0.000 0.000 0.206 27 L C 2.764 179.592 176.870 -0.070 0.000 1.087 27 L CA 1.509 56.247 54.840 -0.170 0.000 0.767 27 L CB -0.925 40.943 42.059 -0.319 0.000 0.917 27 L HN 0.408 nan 8.230 nan 0.000 0.441 28 G N -0.234 108.524 108.800 -0.071 0.000 2.476 28 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 28 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 28 G C 1.407 176.272 174.900 -0.059 0.000 1.164 28 G CA 0.923 45.993 45.100 -0.051 0.000 0.768 28 G HN 0.605 nan 8.290 nan 0.000 0.560 29 Q N -0.717 119.030 119.800 -0.089 0.000 2.364 29 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 29 Q C 1.121 176.910 176.000 -0.351 0.000 0.977 29 Q CA 1.519 57.204 55.803 -0.196 0.000 0.885 29 Q CB -0.322 28.282 28.738 -0.224 0.000 0.941 29 Q HN 0.637 nan 8.270 nan 0.000 0.464 30 H N -0.832 118.207 119.070 -0.052 0.000 2.486 30 H HA 0.344 4.900 4.556 -0.000 0.000 0.284 30 H C 0.746 176.064 175.328 -0.016 0.000 1.103 30 H CA 0.162 56.188 56.048 -0.037 0.000 1.089 30 H CB 1.119 30.848 29.762 -0.055 0.000 1.603 30 H HN 0.469 nan 8.280 nan 0.000 0.557 31 G N 0.481 109.308 108.800 0.044 0.000 2.196 31 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.268 31 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.268 31 G C 0.715 175.657 174.900 0.070 0.000 0.975 31 G CA 0.309 45.437 45.100 0.047 0.000 0.648 31 G HN 0.695 nan 8.290 nan 0.000 0.538 32 A N -0.354 122.506 122.820 0.066 0.000 2.346 32 A HA 0.542 4.862 4.320 -0.000 0.000 0.252 32 A C 0.718 178.342 177.584 0.067 0.000 1.089 32 A CA 0.166 52.258 52.037 0.092 0.000 0.797 32 A CB 0.244 19.245 19.000 0.001 0.000 1.047 32 A HN 0.434 nan 8.150 nan 0.000 0.494 33 N N 0.990 119.797 118.700 0.179 0.000 2.415 33 N HA 0.143 4.883 4.740 -0.000 0.000 0.250 33 N C 0.977 176.527 175.510 0.066 0.000 1.127 33 N CA -0.005 53.151 53.050 0.177 0.000 0.945 33 N CB 0.186 38.863 38.487 0.316 0.000 1.196 33 N HN 0.564 nan 8.380 nan 0.000 0.499 34 I N 2.283 122.858 120.570 0.009 0.000 2.226 34 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 34 I C 2.067 178.219 176.117 0.058 0.000 1.100 34 I CA 0.906 62.198 61.300 -0.013 0.000 1.374 34 I CB -0.053 37.935 38.000 -0.019 0.000 1.057 34 I HN 0.475 nan 8.210 nan 0.000 0.413 35 M N 0.069 119.714 119.600 0.075 0.000 2.254 35 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 35 M C 2.119 178.496 176.300 0.129 0.000 1.066 35 M CA 1.507 56.855 55.300 0.080 0.000 1.123 35 M CB -1.063 31.577 32.600 0.066 0.000 1.388 35 M HN 0.271 nan 8.290 nan 0.000 0.425 36 E N -0.598 119.733 120.200 0.219 0.000 2.077 36 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 36 E C 1.824 178.693 176.600 0.448 0.000 0.989 36 E CA 1.119 57.731 56.400 0.354 0.000 0.800 36 E CB -0.200 29.814 29.700 0.523 0.000 0.746 36 E HN 0.405 nan 8.360 nan 0.000 0.452 37 F N 1.021 121.059 119.950 0.147 0.000 2.163 37 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 37 F C 2.040 177.798 175.800 -0.070 0.000 1.094 37 F CA 0.753 58.701 58.000 -0.087 0.000 1.290 37 F CB -0.252 38.365 39.000 -0.638 0.000 1.017 37 F HN -0.227 nan 8.300 nan 0.000 0.483 38 V N 0.638 120.463 119.914 -0.149 0.000 2.231 38 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 38 V C 2.448 178.464 176.094 -0.130 0.000 1.054 38 V CA 2.420 64.606 62.300 -0.190 0.000 1.015 38 V CB -0.730 31.063 31.823 -0.050 0.000 0.638 38 V HN 0.168 nan 8.190 nan 0.000 0.444 39 K N 0.093 120.476 120.400 -0.028 0.000 2.147 39 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 39 K C 2.106 178.718 176.600 0.020 0.000 1.049 39 K CA 1.376 57.669 56.287 0.010 0.000 0.936 39 K CB -0.724 31.803 32.500 0.047 0.000 0.722 39 K HN 0.496 nan 8.250 nan 0.000 0.446 40 A N -0.249 122.599 122.820 0.048 0.000 1.873 40 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 40 A C 2.123 179.745 177.584 0.064 0.000 1.186 40 A CA 1.251 53.388 52.037 0.167 0.000 0.616 40 A CB -0.764 18.511 19.000 0.459 0.000 0.823 40 A HN 0.378 nan 8.150 nan 0.000 0.442 41 F N 1.413 121.040 119.950 -0.538 0.000 2.134 41 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 41 F C 1.934 177.581 175.800 -0.256 0.000 1.097 41 F CA 2.012 59.646 58.000 -0.610 0.000 1.264 41 F CB -0.181 38.130 39.000 -1.147 0.000 1.001 41 F HN 0.190 nan 8.300 nan 0.000 0.479 42 N N 0.812 119.463 118.700 -0.083 0.000 2.223 42 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 42 N C 1.902 177.346 175.510 -0.110 0.000 1.016 42 N CA 1.296 54.298 53.050 -0.080 0.000 0.863 42 N CB -0.690 37.798 38.487 0.003 0.000 0.983 42 N HN 0.453 nan 8.380 nan 0.000 0.429 43 A N 0.498 123.277 122.820 -0.068 0.000 1.929 43 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 43 A C 2.257 179.806 177.584 -0.057 0.000 1.176 43 A CA 1.521 53.537 52.037 -0.036 0.000 0.628 43 A CB -0.532 18.477 19.000 0.014 0.000 0.816 43 A HN 0.284 nan 8.150 nan 0.000 0.444 44 A N -0.444 122.329 122.820 -0.078 0.000 1.970 44 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 44 A C 1.976 179.456 177.584 -0.175 0.000 1.170 44 A CA 1.912 53.905 52.037 -0.073 0.000 0.645 44 A CB -0.740 18.292 19.000 0.052 0.000 0.816 44 A HN 0.759 nan 8.150 nan 0.000 0.447 45 T N -3.988 110.368 114.554 -0.331 0.000 3.269 45 T HA 0.596 4.946 4.350 -0.000 0.000 0.269 45 T C 1.017 175.596 174.700 -0.202 0.000 0.993 45 T CA 0.513 62.406 62.100 -0.345 0.000 0.909 45 T CB 0.503 68.963 68.868 -0.680 0.000 1.115 45 T HN 0.356 nan 8.240 nan 0.000 0.543 46 A N 2.722 125.462 122.820 -0.134 0.000 2.072 46 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 46 A C 2.298 179.849 177.584 -0.056 0.000 1.156 46 A CA 0.823 52.813 52.037 -0.078 0.000 0.701 46 A CB -0.423 18.544 19.000 -0.056 0.000 0.816 46 A HN 0.736 nan 8.150 nan 0.000 0.458 47 N N 0.121 118.786 118.700 -0.059 0.000 2.412 47 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 47 N C 0.873 176.362 175.510 -0.035 0.000 1.101 47 N CA 0.840 53.866 53.050 -0.040 0.000 0.881 47 N CB -0.190 38.276 38.487 -0.035 0.000 0.969 47 N HN 0.640 nan 8.380 nan 0.000 0.459 48 M N -0.752 118.820 119.600 -0.046 0.000 2.963 48 M HA 0.466 4.946 4.480 -0.000 0.000 0.350 48 M C 0.325 176.611 176.300 -0.024 0.000 1.253 48 M CA -0.798 54.483 55.300 -0.033 0.000 0.856 48 M CB 0.752 33.330 32.600 -0.037 0.000 1.356 48 M HN -0.201 nan 8.290 nan 0.000 0.510 49 G N 0.925 109.712 108.800 -0.021 0.000 2.287 49 G HA2 0.115 4.075 3.960 -0.000 0.000 0.235 49 G HA3 0.115 4.075 3.960 -0.000 0.000 0.235 49 G C 0.241 175.141 174.900 0.001 0.000 1.258 49 G CA 1.092 46.186 45.100 -0.011 0.000 0.884 49 G HN 0.850 nan 8.290 nan 0.000 0.518 50 D N -0.640 119.765 120.400 0.009 0.000 2.078 50 D HA -0.172 4.468 4.640 -0.000 0.000 0.169 50 D C 1.183 177.497 176.300 0.022 0.000 1.364 50 D CA 1.824 55.833 54.000 0.016 0.000 1.286 50 D CB -1.404 39.402 40.800 0.010 0.000 1.274 50 D HN 1.020 nan 8.370 nan 0.000 0.522 51 A N 0.200 123.032 122.820 0.021 0.000 2.366 51 A HA 0.484 4.804 4.320 -0.000 0.000 0.249 51 A C 0.371 177.983 177.584 0.047 0.000 1.084 51 A CA -0.086 51.967 52.037 0.027 0.000 0.794 51 A CB 0.350 19.362 19.000 0.019 0.000 1.034 51 A HN 0.279 nan 8.150 nan 0.000 0.491 52 I N 1.724 122.323 120.570 0.049 0.000 2.416 52 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 52 I C -0.273 175.898 176.117 0.089 0.000 1.051 52 I CA -0.014 61.327 61.300 0.068 0.000 1.375 52 I CB 0.524 38.553 38.000 0.049 0.000 1.407 52 I HN 0.198 nan 8.210 nan 0.000 0.516 53 V N 8.985 128.988 119.914 0.147 0.000 2.350 53 V HA 0.309 4.429 4.120 -0.000 0.000 0.285 53 V C -2.249 173.973 176.094 0.212 0.000 1.014 53 V CA -1.723 60.690 62.300 0.188 0.000 0.831 53 V CB 1.550 33.515 31.823 0.237 0.000 1.000 53 V HN 0.586 nan 8.190 nan 0.000 0.433 54 P HA 0.337 nan 4.420 nan 0.000 0.275 54 P C -0.831 176.584 177.300 0.193 0.000 1.227 54 P CA -0.047 63.133 63.100 0.133 0.000 0.781 54 P CB 1.395 33.150 31.700 0.091 0.000 0.906 55 V N 2.656 122.678 119.914 0.180 0.000 2.777 55 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 55 V C -1.290 174.897 176.094 0.154 0.000 1.112 55 V CA -0.535 61.913 62.300 0.247 0.000 0.917 55 V CB 2.065 34.125 31.823 0.395 0.000 1.018 55 V HN 0.430 nan 8.190 nan 0.000 0.426 56 E N 6.237 126.541 120.200 0.174 0.000 2.141 56 E HA 0.454 4.804 4.350 -0.000 0.000 0.259 56 E C -1.240 175.433 176.600 0.122 0.000 0.883 56 E CA -0.545 55.911 56.400 0.094 0.000 0.744 56 E CB 1.841 31.582 29.700 0.069 0.000 1.150 56 E HN 0.570 nan 8.360 nan 0.000 0.420 57 I N 2.259 122.839 120.570 0.017 0.000 2.342 57 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 57 I C 0.345 176.410 176.117 -0.086 0.000 1.010 57 I CA -0.069 61.228 61.300 -0.004 0.000 1.308 57 I CB 1.330 39.147 38.000 -0.306 0.000 1.400 57 I HN 0.231 nan 8.210 nan 0.000 0.488 58 T N 7.273 121.781 114.554 -0.076 0.000 2.743 58 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 58 T C 0.092 174.521 174.700 -0.451 0.000 0.972 58 T CA -0.260 61.679 62.100 -0.268 0.000 0.967 58 T CB 0.197 68.897 68.868 -0.280 0.000 0.926 58 T HN 0.252 nan 8.240 nan 0.000 0.459 59 I N 3.532 123.850 120.570 -0.420 0.000 2.392 59 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 59 I C -0.378 175.523 176.117 -0.359 0.000 0.985 59 I CA -0.860 60.247 61.300 -0.322 0.000 1.221 59 I CB 0.960 38.853 38.000 -0.179 0.000 1.366 59 I HN 0.559 nan 8.210 nan 0.000 0.467 60 Y N 3.072 123.401 120.300 0.049 0.000 2.698 60 Y HA 0.517 5.067 4.550 -0.000 0.000 0.349 60 Y C 1.396 177.321 175.900 0.042 0.000 1.242 60 Y CA -0.420 57.700 58.100 0.034 0.000 1.341 60 Y CB 0.269 38.749 38.460 0.033 0.000 1.558 60 Y HN 0.546 nan 8.280 nan 0.000 0.649 61 A N 0.152 123.117 122.820 0.241 0.000 1.854 61 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 61 A C 1.530 179.186 177.584 0.119 0.000 1.192 61 A CA 1.679 53.799 52.037 0.137 0.000 0.611 61 A CB -0.996 18.062 19.000 0.097 0.000 0.832 61 A HN 0.814 nan 8.150 nan 0.000 0.442 62 D N -1.312 119.158 120.400 0.116 0.000 2.371 62 D HA -0.065 4.575 4.640 -0.000 0.000 0.234 62 D C 0.619 176.990 176.300 0.118 0.000 1.049 62 D CA 0.482 54.536 54.000 0.090 0.000 0.907 62 D CB -0.432 40.400 40.800 0.054 0.000 0.891 62 D HN 0.535 nan 8.370 nan 0.000 0.531 63 R N -0.905 119.690 120.500 0.159 0.000 3.892 63 R HA -0.150 4.190 4.340 -0.000 0.000 0.441 63 R C 0.320 176.761 176.300 0.234 0.000 1.052 63 R CA 0.866 57.069 56.100 0.171 0.000 1.190 63 R CB -2.591 27.788 30.300 0.131 0.000 1.808 63 R HN 0.466 nan 8.270 nan 0.000 0.538 64 S N 0.667 116.523 115.700 0.260 0.000 2.624 64 S HA 0.613 5.083 4.470 -0.000 0.000 0.263 64 S C 0.094 174.939 174.600 0.409 0.000 1.287 64 S CA -0.426 57.938 58.200 0.273 0.000 0.990 64 S CB 0.858 64.153 63.200 0.157 0.000 0.950 64 S HN 0.359 nan 8.310 nan 0.000 0.561 65 F N -1.756 118.338 119.950 0.240 0.000 2.613 65 F HA 0.831 5.358 4.527 -0.000 0.000 0.310 65 F C -0.710 175.238 175.800 0.246 0.000 1.085 65 F CA -0.758 57.333 58.000 0.150 0.000 0.945 65 F CB 1.549 40.596 39.000 0.079 0.000 1.298 65 F HN 0.814 nan 8.300 nan 0.000 0.455 66 T N 0.389 115.150 114.554 0.345 0.000 2.933 66 T HA 0.782 5.132 4.350 -0.000 0.000 0.305 66 T C -1.191 173.715 174.700 0.342 0.000 1.092 66 T CA -0.668 61.584 62.100 0.254 0.000 1.008 66 T CB 1.764 70.733 68.868 0.167 0.000 1.102 66 T HN 0.985 nan 8.240 nan 0.000 0.469 67 F N -0.084 120.026 119.950 0.266 0.000 2.611 67 F HA 0.930 5.457 4.527 -0.000 0.000 0.324 67 F C -1.537 174.373 175.800 0.184 0.000 1.061 67 F CA -1.689 56.459 58.000 0.246 0.000 0.954 67 F CB 1.368 40.622 39.000 0.424 0.000 1.301 67 F HN 0.453 nan 8.300 nan 0.000 0.482 68 V N 1.225 121.351 119.914 0.352 0.000 2.524 68 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 68 V C -0.349 175.908 176.094 0.272 0.000 1.035 68 V CA -0.479 61.947 62.300 0.210 0.000 0.867 68 V CB 1.579 33.472 31.823 0.116 0.000 1.004 68 V HN 1.121 nan 8.190 nan 0.000 0.426 69 T N 2.088 116.795 114.554 0.255 0.000 2.918 69 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 69 T C -0.503 174.271 174.700 0.123 0.000 1.001 69 T CA -0.745 61.484 62.100 0.215 0.000 1.041 69 T CB 1.883 70.860 68.868 0.182 0.000 1.028 69 T HN 0.535 nan 8.240 nan 0.000 0.511 70 K N 0.665 121.128 120.400 0.106 0.000 2.385 70 K HA 0.522 4.842 4.320 -0.000 0.000 0.248 70 K C -0.888 175.743 176.600 0.053 0.000 0.955 70 K CA -0.914 55.416 56.287 0.071 0.000 0.816 70 K CB 2.244 34.785 32.500 0.068 0.000 1.250 70 K HN 0.651 nan 8.250 nan 0.000 0.434 71 T N 2.144 116.721 114.554 0.037 0.000 2.781 71 T HA 0.544 4.894 4.350 -0.000 0.000 0.305 71 T C -1.344 173.371 174.700 0.026 0.000 1.001 71 T CA -0.691 61.425 62.100 0.027 0.000 0.950 71 T CB 0.919 69.798 68.868 0.018 0.000 0.955 71 T HN 0.757 nan 8.240 nan 0.000 0.471 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P CA 0.000 63.119 63.100 0.031 0.000 0.800 72 P CB 0.000 31.714 31.700 0.023 0.000 0.726