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 1xf5_1_M DATA FIRST_RESID 16 DATA SEQUENCE EPKEEVTIKV NLIFADGKIQ TAEFKGTFEE ATAEAYRYAD LLAKVNGEWT DATA SEQUENCE ADLEDGGNCM NIKFAGK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.601 176.600 0.001 0.000 1.382 16 E CA 0.000 56.400 56.400 0.001 0.000 0.976 16 E CB 0.000 29.701 29.700 0.002 0.000 0.812 17 P HA 0.093 nan 4.420 nan 0.000 0.215 17 P C 0.221 177.523 177.300 0.003 0.000 1.157 17 P CA 0.877 63.978 63.100 0.001 0.000 0.856 17 P CB 0.034 31.733 31.700 -0.001 0.000 0.786 18 K N 0.407 120.809 120.400 0.003 0.000 7.415 18 K HA -0.131 4.189 4.320 -0.000 0.000 0.652 18 K C -0.779 175.827 176.600 0.010 0.000 2.588 18 K CA 0.554 56.846 56.287 0.008 0.000 1.948 18 K CB -0.486 32.020 32.500 0.011 0.000 2.086 18 K HN 0.284 nan 8.250 nan 0.000 0.274 19 E N 3.407 123.614 120.200 0.012 0.000 2.462 19 E HA 0.060 4.410 4.350 -0.000 0.000 0.255 19 E C 0.069 176.685 176.600 0.027 0.000 1.311 19 E CA -0.006 56.402 56.400 0.015 0.000 1.629 19 E CB 0.543 30.248 29.700 0.008 0.000 1.510 19 E HN 0.575 nan 8.360 nan 0.000 0.438 20 E N -0.756 119.462 120.200 0.030 0.000 3.143 20 E HA -0.230 4.120 4.350 -0.000 0.000 0.257 20 E C -0.551 176.085 176.600 0.059 0.000 1.397 20 E CA 0.971 57.396 56.400 0.042 0.000 1.881 20 E CB -0.673 29.056 29.700 0.048 0.000 2.023 20 E HN 0.082 nan 8.360 nan 0.000 0.533 21 V N 0.854 120.822 119.914 0.089 0.000 2.694 21 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 21 V C 0.539 176.696 176.094 0.106 0.000 1.054 21 V CA 1.549 63.924 62.300 0.125 0.000 1.161 21 V CB 0.693 32.655 31.823 0.232 0.000 0.916 21 V HN 0.471 nan 8.190 nan 0.000 0.490 22 T N 6.721 121.337 114.554 0.103 0.000 2.815 22 T HA 0.551 4.900 4.350 -0.000 0.000 0.289 22 T C -0.309 174.454 174.700 0.106 0.000 1.000 22 T CA -0.156 61.997 62.100 0.088 0.000 0.958 22 T CB 0.597 69.499 68.868 0.057 0.000 0.944 22 T HN 0.385 nan 8.240 nan 0.000 0.442 23 I N 3.623 124.270 120.570 0.127 0.000 2.307 23 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 23 I C 0.344 176.551 176.117 0.151 0.000 1.021 23 I CA -0.735 60.643 61.300 0.131 0.000 1.224 23 I CB 1.077 39.137 38.000 0.099 0.000 1.376 23 I HN 0.283 nan 8.210 nan 0.000 0.470 24 K N 5.398 125.861 120.400 0.105 0.000 2.312 24 K HA 0.472 4.792 4.320 -0.000 0.000 0.287 24 K C -0.883 175.778 176.600 0.101 0.000 1.062 24 K CA -0.292 56.048 56.287 0.090 0.000 0.934 24 K CB 1.366 33.901 32.500 0.059 0.000 1.027 24 K HN 0.312 nan 8.250 nan 0.000 0.478 25 V N 3.554 123.545 119.914 0.128 0.000 2.540 25 V HA 0.207 4.327 4.120 -0.000 0.000 0.302 25 V C -0.479 175.671 176.094 0.093 0.000 1.035 25 V CA -1.007 61.370 62.300 0.129 0.000 0.873 25 V CB 1.723 33.699 31.823 0.255 0.000 0.992 25 V HN 0.766 nan 8.190 nan 0.000 0.428 26 N N 4.228 122.961 118.700 0.055 0.000 2.437 26 N HA 0.548 5.288 4.740 -0.000 0.000 0.259 26 N C -1.006 174.513 175.510 0.014 0.000 0.983 26 N CA -0.566 52.507 53.050 0.037 0.000 0.937 26 N CB 1.294 39.794 38.487 0.022 0.000 1.122 26 N HN 0.555 nan 8.380 nan 0.000 0.499 27 L N 4.657 125.884 121.223 0.006 0.000 2.287 27 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 27 L C -0.408 176.287 176.870 -0.292 0.000 1.055 27 L CA -0.409 54.363 54.840 -0.113 0.000 0.863 27 L CB 0.195 42.199 42.059 -0.093 0.000 1.245 27 L HN 0.455 nan 8.230 nan 0.000 0.432 28 I N 3.173 123.638 120.570 -0.175 0.000 2.269 28 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 28 I C -0.134 175.951 176.117 -0.053 0.000 1.106 28 I CA -0.149 61.100 61.300 -0.085 0.000 1.248 28 I CB -0.025 37.971 38.000 -0.006 0.000 1.444 28 I HN 0.308 nan 8.210 nan 0.000 0.497 29 F N 3.467 123.526 119.950 0.182 0.000 2.389 29 F HA 0.357 4.884 4.527 -0.000 0.000 0.337 29 F C 1.626 177.495 175.800 0.115 0.000 1.112 29 F CA -0.273 57.811 58.000 0.140 0.000 1.192 29 F CB 1.039 40.024 39.000 -0.025 0.000 1.185 29 F HN 0.508 nan 8.300 nan 0.000 0.552 30 A N 1.494 124.497 122.820 0.305 0.000 1.892 30 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 30 A C 1.794 179.463 177.584 0.141 0.000 1.188 30 A CA 2.180 54.328 52.037 0.185 0.000 0.631 30 A CB -1.170 17.926 19.000 0.160 0.000 0.822 30 A HN 0.894 nan 8.150 nan 0.000 0.447 31 D N -2.267 118.215 120.400 0.136 0.000 2.403 31 D HA 0.231 4.871 4.640 -0.000 0.000 0.227 31 D C 1.177 177.527 176.300 0.084 0.000 0.995 31 D CA 1.436 55.485 54.000 0.082 0.000 0.928 31 D CB -0.486 40.337 40.800 0.038 0.000 0.887 31 D HN 0.947 nan 8.370 nan 0.000 0.529 32 G N -0.679 108.193 108.800 0.121 0.000 2.238 32 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 32 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 32 G C 0.192 175.166 174.900 0.123 0.000 0.996 32 G CA -0.079 45.082 45.100 0.102 0.000 0.632 32 G HN 0.464 nan 8.290 nan 0.000 0.503 33 K N 0.735 121.232 120.400 0.162 0.000 2.326 33 K HA 0.549 4.869 4.320 -0.000 0.000 0.275 33 K C -0.115 176.669 176.600 0.307 0.000 1.018 33 K CA 0.066 56.466 56.287 0.189 0.000 0.962 33 K CB 0.934 33.506 32.500 0.121 0.000 0.953 33 K HN 0.150 nan 8.250 nan 0.000 0.475 34 I N 2.632 123.336 120.570 0.223 0.000 2.533 34 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 34 I C -0.485 175.742 176.117 0.184 0.000 1.056 34 I CA -0.545 60.865 61.300 0.183 0.000 1.057 34 I CB 1.784 39.844 38.000 0.100 0.000 1.240 34 I HN 0.619 nan 8.210 nan 0.000 0.423 35 Q N 3.425 123.344 119.800 0.197 0.000 2.372 35 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 35 Q C -0.529 175.543 176.000 0.120 0.000 1.078 35 Q CA -0.845 55.064 55.803 0.177 0.000 0.806 35 Q CB 3.321 32.223 28.738 0.274 0.000 1.332 35 Q HN 0.740 nan 8.270 nan 0.000 0.435 36 T N -1.625 112.979 114.554 0.083 0.000 2.918 36 T HA 0.918 5.268 4.350 -0.000 0.000 0.286 36 T C -0.467 174.251 174.700 0.031 0.000 1.026 36 T CA -0.638 61.497 62.100 0.058 0.000 1.031 36 T CB 1.848 70.739 68.868 0.038 0.000 1.046 36 T HN 0.670 nan 8.240 nan 0.000 0.479 37 A N 1.401 124.231 122.820 0.018 0.000 2.552 37 A HA 0.876 5.196 4.320 -0.000 0.000 0.288 37 A C -1.262 176.254 177.584 -0.114 0.000 1.193 37 A CA -0.995 50.980 52.037 -0.104 0.000 0.713 37 A CB 1.472 20.369 19.000 -0.172 0.000 1.305 37 A HN 0.872 nan 8.150 nan 0.000 0.424 38 E N -0.620 119.382 120.200 -0.330 0.000 2.321 38 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 38 E C -2.117 174.208 176.600 -0.459 0.000 0.910 38 E CA -0.199 56.077 56.400 -0.207 0.000 0.770 38 E CB 1.998 31.627 29.700 -0.118 0.000 1.225 38 E HN 0.409 nan 8.360 nan 0.000 0.417 39 F N 1.751 121.658 119.950 -0.073 0.000 2.507 39 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 39 F C 0.123 175.894 175.800 -0.048 0.000 1.116 39 F CA -0.770 57.182 58.000 -0.079 0.000 0.930 39 F CB 1.560 40.507 39.000 -0.089 0.000 1.146 39 F HN 0.022 nan 8.300 nan 0.000 0.447 40 K N 1.823 122.276 120.400 0.089 0.000 2.259 40 K HA 0.886 5.206 4.320 -0.000 0.000 0.252 40 K C -0.052 176.585 176.600 0.061 0.000 0.936 40 K CA -0.885 55.438 56.287 0.061 0.000 0.810 40 K CB 2.383 34.895 32.500 0.019 0.000 1.143 40 K HN 0.882 nan 8.250 nan 0.000 0.427 41 G N -0.579 108.257 108.800 0.060 0.000 2.336 41 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.286 41 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.286 41 G C 0.281 175.222 174.900 0.069 0.000 1.269 41 G CA -0.220 44.910 45.100 0.050 0.000 0.873 41 G HN 0.454 nan 8.290 nan 0.000 0.494 42 T N -1.972 112.620 114.554 0.063 0.000 3.155 42 T HA 0.227 4.577 4.350 -0.000 0.000 0.264 42 T C 1.435 176.258 174.700 0.205 0.000 1.160 42 T CA 1.764 63.923 62.100 0.097 0.000 1.075 42 T CB -0.247 68.661 68.868 0.067 0.000 0.921 42 T HN 2.067 nan 8.240 nan 0.000 0.533 43 F N 1.236 121.182 119.950 -0.006 0.000 2.503 43 F HA -0.317 4.210 4.527 -0.000 0.000 0.721 43 F C 0.960 176.736 175.800 -0.040 0.000 0.487 43 F CA 1.923 59.915 58.000 -0.015 0.000 0.886 43 F CB -1.192 37.800 39.000 -0.013 0.000 1.714 43 F HN 0.262 nan 8.300 nan 0.000 0.272 44 E N 0.698 120.887 120.200 -0.019 0.000 2.268 44 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 44 E C 1.826 178.315 176.600 -0.185 0.000 0.995 44 E CA 1.223 57.547 56.400 -0.125 0.000 0.836 44 E CB -0.248 29.489 29.700 0.062 0.000 0.763 44 E HN 0.765 nan 8.360 nan 0.000 0.491 45 E N 0.695 120.826 120.200 -0.116 0.000 2.057 45 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 45 E C 2.097 178.622 176.600 -0.124 0.000 0.969 45 E CA 0.724 57.069 56.400 -0.090 0.000 0.812 45 E CB -0.084 29.602 29.700 -0.024 0.000 0.777 45 E HN 0.168 nan 8.360 nan 0.000 0.455 46 A N 0.836 123.584 122.820 -0.119 0.000 1.940 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 46 A C 2.378 179.796 177.584 -0.277 0.000 1.176 46 A CA 2.151 54.130 52.037 -0.096 0.000 0.631 46 A CB -1.093 17.889 19.000 -0.031 0.000 0.814 46 A HN 0.385 nan 8.150 nan 0.000 0.446 47 T N 0.314 114.610 114.554 -0.430 0.000 2.643 47 T HA -0.050 4.300 4.350 -0.000 0.000 0.264 47 T C 2.281 176.689 174.700 -0.486 0.000 1.045 47 T CA 1.837 63.624 62.100 -0.522 0.000 1.155 47 T CB -0.595 67.838 68.868 -0.726 0.000 0.863 47 T HN 0.630 nan 8.240 nan 0.000 0.420 48 A N 1.576 124.139 122.820 -0.427 0.000 1.948 48 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 48 A C 2.162 179.637 177.584 -0.180 0.000 1.177 48 A CA 1.846 53.688 52.037 -0.325 0.000 0.636 48 A CB -0.625 18.251 19.000 -0.207 0.000 0.815 48 A HN 0.629 nan 8.150 nan 0.000 0.449 49 E N -0.418 119.677 120.200 -0.176 0.000 2.150 49 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 49 E C 2.243 178.646 176.600 -0.328 0.000 0.985 49 E CA 0.763 57.112 56.400 -0.086 0.000 0.814 49 E CB -0.243 29.515 29.700 0.097 0.000 0.752 49 E HN 0.657 nan 8.360 nan 0.000 0.466 50 A N 0.631 123.000 122.820 -0.752 0.000 1.897 50 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 50 A C 1.736 179.105 177.584 -0.358 0.000 1.181 50 A CA 1.000 52.406 52.037 -1.053 0.000 0.620 50 A CB -0.550 17.900 19.000 -0.917 0.000 0.821 50 A HN 0.182 nan 8.150 nan 0.000 0.443 51 Y N -0.131 119.916 120.300 -0.423 0.000 2.089 51 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 51 Y C 2.628 178.405 175.900 -0.204 0.000 1.139 51 Y CA 1.651 59.551 58.100 -0.333 0.000 1.123 51 Y CB -0.744 37.666 38.460 -0.083 0.000 0.980 51 Y HN 0.159 nan 8.280 nan 0.000 0.493 52 R N -0.608 119.953 120.500 0.101 0.000 2.113 52 R HA -0.235 4.104 4.340 -0.000 0.000 0.244 52 R C 2.176 178.545 176.300 0.115 0.000 1.142 52 R CA 1.702 57.868 56.100 0.110 0.000 0.953 52 R CB -1.612 28.752 30.300 0.106 0.000 0.860 52 R HN 0.441 nan 8.270 nan 0.000 0.438 53 Y N 0.493 120.789 120.300 -0.008 0.000 2.224 53 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 53 Y C 2.046 177.940 175.900 -0.009 0.000 1.146 53 Y CA 1.268 59.405 58.100 0.061 0.000 1.182 53 Y CB -0.563 38.035 38.460 0.231 0.000 0.983 53 Y HN 0.108 nan 8.280 nan 0.000 0.524 54 A N 0.168 122.862 122.820 -0.209 0.000 1.845 54 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 54 A C 2.077 179.517 177.584 -0.241 0.000 1.195 54 A CA 2.030 53.746 52.037 -0.536 0.000 0.616 54 A CB -0.993 16.956 19.000 -1.751 0.000 0.832 54 A HN 0.504 nan 8.150 nan 0.000 0.443 55 D N -0.125 120.231 120.400 -0.073 0.000 2.133 55 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 55 D C 1.944 178.321 176.300 0.127 0.000 0.997 55 D CA 1.191 55.325 54.000 0.224 0.000 0.840 55 D CB -0.420 40.524 40.800 0.241 0.000 0.947 55 D HN 0.421 nan 8.370 nan 0.000 0.452 56 L N 0.218 121.457 121.223 0.027 0.000 1.989 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 56 L C 2.313 179.150 176.870 -0.054 0.000 1.071 56 L CA 1.069 55.897 54.840 -0.019 0.000 0.749 56 L CB -0.155 41.864 42.059 -0.067 0.000 0.890 56 L HN 0.034 nan 8.230 nan 0.000 0.431 57 L N -0.193 120.947 121.223 -0.139 0.000 2.191 57 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 57 L C 2.720 179.600 176.870 0.016 0.000 1.103 57 L CA 1.650 56.400 54.840 -0.151 0.000 0.769 57 L CB -1.144 40.732 42.059 -0.306 0.000 0.908 57 L HN 0.250 nan 8.230 nan 0.000 0.438 58 A N -0.592 122.391 122.820 0.271 0.000 1.902 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 58 A C 2.264 179.965 177.584 0.195 0.000 1.181 58 A CA 1.325 53.596 52.037 0.391 0.000 0.623 58 A CB -0.340 18.967 19.000 0.511 0.000 0.818 58 A HN 0.254 nan 8.150 nan 0.000 0.443 59 K N -0.442 120.032 120.400 0.123 0.000 2.107 59 K HA -0.186 4.134 4.320 -0.000 0.000 0.211 59 K C 1.800 178.429 176.600 0.049 0.000 1.049 59 K CA 1.803 58.133 56.287 0.073 0.000 0.927 59 K CB -1.269 31.256 32.500 0.042 0.000 0.714 59 K HN 0.594 nan 8.250 nan 0.000 0.452 60 V N 0.242 120.168 119.914 0.021 0.000 3.661 60 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 60 V C 0.608 176.695 176.094 -0.012 0.000 1.315 60 V CA 0.341 62.635 62.300 -0.011 0.000 1.072 60 V CB 0.021 31.812 31.823 -0.053 0.000 0.830 60 V HN 0.206 nan 8.190 nan 0.000 0.443 61 N N 1.160 119.875 118.700 0.024 0.000 2.177 61 N HA 0.366 5.106 4.740 -0.000 0.000 0.218 61 N C 0.750 176.396 175.510 0.227 0.000 1.182 61 N CA 0.870 53.956 53.050 0.060 0.000 0.882 61 N CB 1.389 39.830 38.487 -0.077 0.000 1.052 61 N HN 0.679 nan 8.380 nan 0.000 0.519 62 G N 1.390 110.321 108.800 0.218 0.000 2.707 62 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 62 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 62 G C -0.718 174.358 174.900 0.293 0.000 1.315 62 G CA -0.816 44.416 45.100 0.220 0.000 0.832 62 G HN 0.197 nan 8.290 nan 0.000 0.573 63 E N 0.050 120.340 120.200 0.150 0.000 2.459 63 E HA 0.204 4.554 4.350 -0.000 0.000 0.264 63 E C 0.767 177.399 176.600 0.053 0.000 1.055 63 E CA 1.065 57.497 56.400 0.052 0.000 0.957 63 E CB 0.487 30.147 29.700 -0.067 0.000 0.952 63 E HN 0.561 nan 8.360 nan 0.000 0.448 64 W N 0.885 122.073 121.300 -0.186 0.000 2.736 64 W HA 0.602 5.262 4.660 0.000 0.000 0.355 64 W C -0.904 175.403 176.519 -0.353 0.000 1.102 64 W CA -0.867 56.199 57.345 -0.465 0.000 1.164 64 W CB 0.759 29.716 29.460 -0.838 0.000 1.422 64 W HN 0.492 nan 8.180 nan 0.000 0.572 65 T N -1.204 113.307 114.554 -0.072 0.000 2.843 65 T HA 0.798 5.148 4.350 -0.000 0.000 0.302 65 T C -1.017 173.724 174.700 0.068 0.000 1.232 65 T CA -0.643 61.385 62.100 -0.120 0.000 1.009 65 T CB 1.611 70.387 68.868 -0.153 0.000 1.254 65 T HN 1.156 nan 8.240 nan 0.000 0.504 66 A N 0.741 123.587 122.820 0.044 0.000 2.610 66 A HA 0.753 5.072 4.320 -0.000 0.000 0.291 66 A C -2.070 175.517 177.584 0.006 0.000 1.086 66 A CA -0.901 51.154 52.037 0.030 0.000 0.677 66 A CB 1.517 20.552 19.000 0.057 0.000 1.278 66 A HN 0.783 nan 8.150 nan 0.000 0.414 67 D N 0.502 120.903 120.400 0.001 0.000 2.362 67 D HA 0.617 5.257 4.640 -0.000 0.000 0.247 67 D C -1.210 175.103 176.300 0.022 0.000 1.050 67 D CA -0.111 53.894 54.000 0.009 0.000 0.839 67 D CB 1.906 42.709 40.800 0.005 0.000 1.283 67 D HN 0.206 nan 8.370 nan 0.000 0.477 68 L N 1.766 123.011 121.223 0.037 0.000 2.329 68 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 68 L C 0.368 177.268 176.870 0.049 0.000 1.014 68 L CA -0.433 54.439 54.840 0.053 0.000 0.814 68 L CB 1.451 43.558 42.059 0.080 0.000 1.257 68 L HN 0.304 nan 8.230 nan 0.000 0.424 69 E N 0.828 121.059 120.200 0.052 0.000 2.410 69 E HA 0.609 4.959 4.350 -0.000 0.000 0.269 69 E C -0.897 175.735 176.600 0.053 0.000 0.937 69 E CA -0.628 55.798 56.400 0.045 0.000 0.793 69 E CB 1.554 31.275 29.700 0.035 0.000 1.314 69 E HN 0.634 nan 8.360 nan 0.000 0.447 70 D N -0.242 120.183 120.400 0.042 0.000 4.089 70 D HA -0.207 4.433 4.640 -0.000 0.000 0.141 70 D C 0.824 177.150 176.300 0.044 0.000 0.858 70 D CA 1.720 55.744 54.000 0.040 0.000 1.094 70 D CB -1.186 39.643 40.800 0.048 0.000 0.550 70 D HN 0.648 nan 8.370 nan 0.000 0.562 71 G N -0.602 108.231 108.800 0.054 0.000 3.277 71 G HA2 0.482 4.442 3.960 -0.000 0.000 0.243 71 G HA3 0.482 4.442 3.960 -0.000 0.000 0.243 71 G C 0.808 175.787 174.900 0.133 0.000 1.107 71 G CA 0.887 46.016 45.100 0.048 0.000 0.771 71 G HN 1.362 nan 8.290 nan 0.000 0.544 72 G N 0.088 108.979 108.800 0.151 0.000 2.189 72 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.113 72 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.113 72 G C 0.565 175.582 174.900 0.196 0.000 1.038 72 G CA 0.142 45.360 45.100 0.197 0.000 0.704 72 G HN 0.235 nan 8.290 nan 0.000 0.490 73 N N -0.709 118.077 118.700 0.144 0.000 2.402 73 N HA 0.184 4.924 4.740 -0.000 0.000 0.174 73 N C 1.081 176.644 175.510 0.089 0.000 1.027 73 N CA 0.992 54.116 53.050 0.124 0.000 0.891 73 N CB 0.281 38.828 38.487 0.099 0.000 1.016 73 N HN 0.571 nan 8.380 nan 0.000 0.439 74 C N 0.440 119.783 119.300 0.072 0.000 2.366 74 C HA 0.751 5.211 4.460 -0.000 0.000 0.345 74 C C -0.627 174.392 174.990 0.049 0.000 1.209 74 C CA -0.728 58.324 59.018 0.057 0.000 2.050 74 C CB -0.179 27.588 27.740 0.045 0.000 2.359 74 C HN 0.328 nan 8.230 nan 0.000 0.527 75 M N 5.512 125.134 119.600 0.038 0.000 2.238 75 M HA 0.380 4.860 4.480 -0.000 0.000 0.278 75 M C -1.485 174.816 176.300 0.002 0.000 1.040 75 M CA -0.090 55.219 55.300 0.015 0.000 0.969 75 M CB 1.199 33.797 32.600 -0.004 0.000 1.694 75 M HN 0.705 nan 8.290 nan 0.000 0.472 76 N N 6.134 124.828 118.700 -0.010 0.000 2.546 76 N HA 0.447 5.187 4.740 -0.000 0.000 0.238 76 N C -1.295 174.182 175.510 -0.056 0.000 0.984 76 N CA -0.078 52.960 53.050 -0.021 0.000 0.935 76 N CB 1.131 39.613 38.487 -0.009 0.000 1.122 76 N HN 0.658 nan 8.380 nan 0.000 0.510 77 I N 2.329 122.841 120.570 -0.098 0.000 2.315 77 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 77 I C 0.292 176.269 176.117 -0.235 0.000 1.006 77 I CA -0.385 60.791 61.300 -0.207 0.000 1.265 77 I CB 0.753 38.553 38.000 -0.333 0.000 1.387 77 I HN 0.024 nan 8.210 nan 0.000 0.475 78 K N 6.503 126.759 120.400 -0.240 0.000 2.244 78 K HA 0.582 4.902 4.320 -0.000 0.000 0.260 78 K C -1.235 175.214 176.600 -0.252 0.000 0.951 78 K CA -0.571 55.629 56.287 -0.145 0.000 0.826 78 K CB 1.842 34.309 32.500 -0.054 0.000 1.108 78 K HN 0.220 nan 8.250 nan 0.000 0.433 79 F N 0.780 120.726 119.950 -0.006 0.000 2.450 79 F HA 0.309 4.836 4.527 -0.000 0.000 0.332 79 F C 1.309 177.155 175.800 0.076 0.000 1.093 79 F CA -0.596 57.450 58.000 0.076 0.000 1.003 79 F CB 1.554 40.627 39.000 0.123 0.000 1.151 79 F HN 0.699 nan 8.300 nan 0.000 0.474 80 A N 2.348 125.298 122.820 0.217 0.000 1.835 80 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 80 A C 1.849 179.517 177.584 0.140 0.000 1.199 80 A CA 2.222 54.337 52.037 0.130 0.000 0.615 80 A CB -1.027 18.020 19.000 0.079 0.000 0.838 80 A HN 1.179 nan 8.150 nan 0.000 0.444 81 G N -2.957 105.937 108.800 0.158 0.000 4.205 81 G HA2 0.287 4.247 3.960 -0.000 0.000 0.200 81 G HA3 0.287 4.247 3.960 -0.000 0.000 0.200 81 G C 0.294 175.249 174.900 0.091 0.000 1.190 81 G CA 0.585 45.757 45.100 0.120 0.000 0.861 81 G HN 1.004 nan 8.290 nan 0.000 0.326 82 K N 0.000 120.446 120.400 0.077 0.000 2.780 82 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 82 K CA 0.000 56.320 56.287 0.056 0.000 0.838 82 K CB 0.000 32.536 32.500 0.061 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543