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 1xcq_1_N DATA FIRST_RESID 18 DATA SEQUENCE KEEVTIKVNL IFADGKIQTA EFKGTFEEAT AEAYRYAALH AKVNGEWTAD DATA SEQUENCE LEDGGNHMNI KFAG 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.608 176.600 0.014 0.000 0.988 18 K CA 0.000 56.292 56.287 0.009 0.000 0.838 18 K CB 0.000 32.503 32.500 0.005 0.000 1.064 19 E N 1.397 121.606 120.200 0.016 0.000 2.342 19 E HA 0.749 5.100 4.350 0.000 0.000 0.257 19 E C 0.455 177.069 176.600 0.023 0.000 1.150 19 E CA 0.329 56.743 56.400 0.023 0.000 0.926 19 E CB 0.480 30.192 29.700 0.021 0.000 1.074 19 E HN 1.958 nan 8.360 nan 0.000 0.449 20 E N -0.846 119.375 120.200 0.034 0.000 8.353 20 E HA -0.112 4.239 4.350 0.000 0.000 0.467 20 E C -0.717 175.899 176.600 0.026 0.000 0.960 20 E CA 1.008 57.429 56.400 0.036 0.000 1.669 20 E CB -1.012 28.704 29.700 0.025 0.000 0.996 20 E HN 1.499 nan 8.360 nan 0.000 0.304 21 V N 2.206 122.135 119.914 0.024 0.000 3.427 21 V HA 0.614 4.734 4.120 0.000 0.000 0.317 21 V C -1.181 174.912 176.094 -0.002 0.000 1.808 21 V CA 0.427 62.725 62.300 -0.002 0.000 0.935 21 V CB 1.662 33.465 31.823 -0.033 0.000 0.937 21 V HN 1.081 nan 8.190 nan 0.000 0.484 22 T N 1.375 115.907 114.554 -0.036 0.000 2.821 22 T HA 0.725 5.075 4.350 0.000 0.000 0.306 22 T C -1.470 173.207 174.700 -0.039 0.000 1.313 22 T CA -0.239 61.853 62.100 -0.014 0.000 1.012 22 T CB 1.856 70.716 68.868 -0.013 0.000 1.298 22 T HN 0.646 nan 8.240 nan 0.000 0.502 23 I N 1.564 122.150 120.570 0.027 0.000 2.560 23 I HA 0.339 4.509 4.170 0.000 0.000 0.283 23 I C -0.575 175.607 176.117 0.108 0.000 1.115 23 I CA -0.663 60.670 61.300 0.055 0.000 1.066 23 I CB 1.984 40.048 38.000 0.106 0.000 1.221 23 I HN 0.323 nan 8.210 nan 0.000 0.450 24 K N 5.028 125.472 120.400 0.074 0.000 2.234 24 K HA 0.631 4.952 4.320 0.000 0.000 0.282 24 K C -1.071 175.573 176.600 0.075 0.000 1.039 24 K CA -0.401 55.927 56.287 0.068 0.000 0.928 24 K CB 1.528 34.070 32.500 0.071 0.000 1.039 24 K HN 0.305 nan 8.250 nan 0.000 0.470 25 V N 4.546 124.519 119.914 0.099 0.000 2.407 25 V HA 0.231 4.352 4.120 0.000 0.000 0.291 25 V C -0.346 175.778 176.094 0.050 0.000 1.018 25 V CA -0.899 61.468 62.300 0.112 0.000 0.842 25 V CB 1.471 33.478 31.823 0.307 0.000 0.996 25 V HN 0.852 nan 8.190 nan 0.000 0.426 26 N N 3.839 122.522 118.700 -0.029 0.000 2.489 26 N HA 0.797 5.538 4.740 0.000 0.000 0.284 26 N C -1.431 174.114 175.510 0.058 0.000 1.158 26 N CA -0.711 52.319 53.050 -0.034 0.000 0.965 26 N CB 1.538 39.957 38.487 -0.114 0.000 1.195 26 N HN 0.499 nan 8.380 nan 0.000 0.506 27 L N 0.533 121.778 121.223 0.037 0.000 2.628 27 L HA 0.446 4.786 4.340 0.000 0.000 0.258 27 L C -1.291 175.558 176.870 -0.035 0.000 1.027 27 L CA -0.640 54.298 54.840 0.165 0.000 0.910 27 L CB -0.125 42.089 42.059 0.258 0.000 1.157 27 L HN 0.316 nan 8.230 nan 0.000 0.452 28 I N 2.528 123.190 120.570 0.154 0.000 2.556 28 I HA 0.344 4.514 4.170 0.000 0.000 0.284 28 I C 0.389 176.730 176.117 0.374 0.000 1.114 28 I CA 0.680 62.063 61.300 0.139 0.000 1.418 28 I CB -0.153 37.941 38.000 0.156 0.000 1.394 28 I HN 0.403 nan 8.210 nan 0.000 0.552 29 F N 2.572 122.472 119.950 -0.082 0.000 2.450 29 F HA 0.531 5.058 4.527 0.000 0.000 0.361 29 F C 1.552 177.342 175.800 -0.016 0.000 1.092 29 F CA -1.025 56.900 58.000 -0.125 0.000 1.105 29 F CB 1.007 39.847 39.000 -0.267 0.000 1.458 29 F HN 0.525 nan 8.300 nan 0.000 0.496 30 A N 0.645 123.558 122.820 0.155 0.000 1.825 30 A HA -0.210 4.110 4.320 0.000 0.000 0.214 30 A C 1.605 179.235 177.584 0.077 0.000 1.206 30 A CA 1.852 53.934 52.037 0.076 0.000 0.609 30 A CB -1.059 17.945 19.000 0.007 0.000 0.851 30 A HN 0.802 nan 8.150 nan 0.000 0.445 31 D N -1.608 118.836 120.400 0.074 0.000 2.403 31 D HA 0.201 4.841 4.640 0.000 0.000 0.227 31 D C 1.171 177.499 176.300 0.046 0.000 0.995 31 D CA 1.518 55.549 54.000 0.053 0.000 0.928 31 D CB -0.471 40.355 40.800 0.043 0.000 0.887 31 D HN 0.922 nan 8.370 nan 0.000 0.529 32 G N 0.433 109.268 108.800 0.058 0.000 2.436 32 G HA2 -0.269 3.691 3.960 0.000 0.000 0.204 32 G HA3 -0.269 3.691 3.960 0.000 0.000 0.204 32 G C 0.299 175.211 174.900 0.020 0.000 1.026 32 G CA -0.001 45.121 45.100 0.038 0.000 0.658 32 G HN 0.704 nan 8.290 nan 0.000 0.499 33 K N 0.970 121.375 120.400 0.009 0.000 2.344 33 K HA 0.553 4.873 4.320 0.000 0.000 0.260 33 K C -0.153 176.361 176.600 -0.143 0.000 0.988 33 K CA 0.319 56.574 56.287 -0.054 0.000 0.909 33 K CB 0.858 33.328 32.500 -0.049 0.000 0.968 33 K HN 0.390 nan 8.250 nan 0.000 0.505 34 I N 0.656 121.122 120.570 -0.174 0.000 2.722 34 I HA 0.153 4.323 4.170 0.000 0.000 0.295 34 I C -0.282 175.689 176.117 -0.243 0.000 1.161 34 I CA -0.949 60.206 61.300 -0.242 0.000 1.032 34 I CB 2.382 40.298 38.000 -0.140 0.000 1.244 34 I HN 0.720 nan 8.210 nan 0.000 0.421 35 Q N 2.021 121.628 119.800 -0.321 0.000 3.184 35 Q HA 0.735 5.075 4.340 0.000 0.000 0.236 35 Q C -1.151 174.770 176.000 -0.131 0.000 1.038 35 Q CA -0.866 54.805 55.803 -0.220 0.000 0.857 35 Q CB 2.292 30.866 28.738 -0.274 0.000 1.957 35 Q HN 0.614 nan 8.270 nan 0.000 0.453 36 T N 0.005 114.511 114.554 -0.081 0.000 4.045 36 T HA 0.525 4.876 4.350 0.000 0.000 0.399 36 T C -1.795 172.877 174.700 -0.047 0.000 1.270 36 T CA -0.594 61.476 62.100 -0.049 0.000 1.126 36 T CB 1.136 69.976 68.868 -0.047 0.000 1.272 36 T HN 0.690 nan 8.240 nan 0.000 0.472 37 A N 2.658 125.452 122.820 -0.044 0.000 2.527 37 A HA 0.944 5.264 4.320 0.000 0.000 0.293 37 A C -1.153 176.322 177.584 -0.181 0.000 1.117 37 A CA -0.833 51.108 52.037 -0.159 0.000 0.723 37 A CB 1.674 20.496 19.000 -0.298 0.000 1.313 37 A HN 0.705 nan 8.150 nan 0.000 0.411 38 E N -0.292 119.721 120.200 -0.312 0.000 2.288 38 E HA 0.600 4.951 4.350 0.000 0.000 0.268 38 E C -1.920 174.390 176.600 -0.483 0.000 0.885 38 E CA -0.325 55.930 56.400 -0.243 0.000 0.767 38 E CB 2.077 31.692 29.700 -0.140 0.000 1.220 38 E HN 0.447 nan 8.360 nan 0.000 0.427 39 F N 1.737 121.664 119.950 -0.039 0.000 2.477 39 F HA 0.391 4.918 4.527 0.000 0.000 0.335 39 F C 0.259 176.049 175.800 -0.017 0.000 1.130 39 F CA -0.746 57.235 58.000 -0.031 0.000 0.948 39 F CB 1.564 40.561 39.000 -0.005 0.000 1.154 39 F HN 0.127 nan 8.300 nan 0.000 0.439 40 K N 2.033 122.473 120.400 0.066 0.000 2.281 40 K HA 0.900 5.220 4.320 0.000 0.000 0.242 40 K C 0.088 176.722 176.600 0.056 0.000 0.971 40 K CA -0.298 56.017 56.287 0.047 0.000 0.834 40 K CB 2.189 34.692 32.500 0.006 0.000 1.181 40 K HN 0.826 nan 8.250 nan 0.000 0.435 41 G N 0.104 108.933 108.800 0.049 0.000 2.233 41 G HA2 -0.090 3.870 3.960 0.000 0.000 0.162 41 G HA3 -0.090 3.870 3.960 0.000 0.000 0.162 41 G C -1.222 173.716 174.900 0.063 0.000 1.327 41 G CA -0.215 44.915 45.100 0.049 0.000 1.187 41 G HN 0.545 nan 8.290 nan 0.000 0.479 42 T N 1.144 115.740 114.554 0.070 0.000 3.016 42 T HA 0.480 4.830 4.350 0.000 0.000 0.335 42 T C 1.281 176.063 174.700 0.137 0.000 1.176 42 T CA 0.591 62.742 62.100 0.086 0.000 0.987 42 T CB -0.831 68.067 68.868 0.050 0.000 1.073 42 T HN 0.822 nan 8.240 nan 0.000 0.547 43 F N 3.771 123.722 119.950 0.002 0.000 2.345 43 F HA -0.453 4.074 4.527 0.000 0.000 0.276 43 F C 2.374 178.157 175.800 -0.030 0.000 1.160 43 F CA 2.616 60.614 58.000 -0.003 0.000 1.439 43 F CB -0.162 38.839 39.000 0.002 0.000 0.847 43 F HN 0.819 nan 8.300 nan 0.000 0.525 44 E N -0.145 120.007 120.200 -0.079 0.000 2.324 44 E HA -0.326 4.024 4.350 0.000 0.000 0.205 44 E C 1.131 177.654 176.600 -0.129 0.000 1.031 44 E CA 1.815 58.098 56.400 -0.194 0.000 0.836 44 E CB -0.477 29.135 29.700 -0.147 0.000 0.742 44 E HN 0.562 nan 8.360 nan 0.000 0.491 45 E N -1.081 119.091 120.200 -0.047 0.000 2.887 45 E HA 0.347 4.697 4.350 0.000 0.000 0.206 45 E C 0.369 176.966 176.600 -0.004 0.000 0.983 45 E CA 0.423 56.796 56.400 -0.045 0.000 1.141 45 E CB 0.991 30.678 29.700 -0.022 0.000 1.061 45 E HN 0.334 nan 8.360 nan 0.000 0.468 46 A N -1.162 121.678 122.820 0.033 0.000 2.009 46 A HA 0.099 4.419 4.320 0.000 0.000 0.197 46 A C 1.821 179.420 177.584 0.025 0.000 1.471 46 A CA 0.444 52.531 52.037 0.083 0.000 0.973 46 A CB 0.081 19.176 19.000 0.157 0.000 1.020 46 A HN 0.163 nan 8.150 nan 0.000 0.476 47 T N -0.272 114.323 114.554 0.067 0.000 3.284 47 T HA 0.386 4.737 4.350 0.000 0.000 0.252 47 T C 1.084 175.617 174.700 -0.279 0.000 1.144 47 T CA 1.161 63.295 62.100 0.056 0.000 1.021 47 T CB -0.380 68.599 68.868 0.186 0.000 0.984 47 T HN 0.487 nan 8.240 nan 0.000 0.545 48 A N -0.447 122.199 122.820 -0.290 0.000 2.226 48 A HA 0.358 4.678 4.320 0.000 0.000 0.207 48 A C 1.997 179.459 177.584 -0.203 0.000 1.293 48 A CA -0.087 51.700 52.037 -0.417 0.000 0.968 48 A CB 0.041 18.859 19.000 -0.302 0.000 1.044 48 A HN 0.278 nan 8.150 nan 0.000 0.493 49 E N 0.885 121.003 120.200 -0.137 0.000 2.152 49 E HA 0.003 4.353 4.350 0.000 0.000 0.192 49 E C 2.070 178.559 176.600 -0.186 0.000 0.983 49 E CA 1.101 57.472 56.400 -0.047 0.000 0.818 49 E CB -0.223 29.545 29.700 0.112 0.000 0.758 49 E HN 0.500 nan 8.360 nan 0.000 0.467 50 A N 0.340 122.815 122.820 -0.576 0.000 1.828 50 A HA -0.207 4.113 4.320 0.000 0.000 0.215 50 A C 2.070 179.536 177.584 -0.196 0.000 1.203 50 A CA 1.548 53.100 52.037 -0.809 0.000 0.614 50 A CB -1.253 17.391 19.000 -0.594 0.000 0.844 50 A HN 0.260 nan 8.150 nan 0.000 0.445 51 Y N 0.356 120.390 120.300 -0.443 0.000 2.062 51 Y HA -0.293 4.257 4.550 0.000 0.000 0.276 51 Y C 2.699 178.439 175.900 -0.267 0.000 1.189 51 Y CA 2.145 59.939 58.100 -0.510 0.000 1.130 51 Y CB -0.380 37.908 38.460 -0.288 0.000 0.959 51 Y HN 0.215 nan 8.280 nan 0.000 0.499 52 R N -1.162 119.383 120.500 0.074 0.000 2.152 52 R HA -0.192 4.149 4.340 0.000 0.000 0.232 52 R C 2.102 178.480 176.300 0.131 0.000 1.117 52 R CA 1.363 57.521 56.100 0.097 0.000 0.981 52 R CB -1.444 28.910 30.300 0.090 0.000 0.870 52 R HN 0.532 nan 8.270 nan 0.000 0.451 53 Y N 1.027 121.356 120.300 0.048 0.000 2.286 53 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 53 Y C 2.159 178.145 175.900 0.142 0.000 1.124 53 Y CA 0.877 59.051 58.100 0.122 0.000 1.178 53 Y CB -0.225 38.389 38.460 0.256 0.000 1.010 53 Y HN 0.037 nan 8.280 nan 0.000 0.536 54 A N 0.989 123.848 122.820 0.066 0.000 1.845 54 A HA -0.094 4.226 4.320 0.000 0.000 0.215 54 A C 2.486 180.022 177.584 -0.080 0.000 1.195 54 A CA 2.106 54.058 52.037 -0.143 0.000 0.616 54 A CB -1.683 16.842 19.000 -0.791 0.000 0.832 54 A HN 0.615 nan 8.150 nan 0.000 0.443 55 A N -0.009 122.789 122.820 -0.036 0.000 1.883 55 A HA -0.266 4.054 4.320 0.000 0.000 0.222 55 A C 2.200 179.858 177.584 0.123 0.000 1.339 55 A CA 2.547 54.698 52.037 0.190 0.000 0.692 55 A CB -1.200 17.907 19.000 0.179 0.000 0.845 55 A HN 1.203 nan 8.150 nan 0.000 0.467 56 L N -0.431 120.843 121.223 0.084 0.000 1.956 56 L HA -0.168 4.172 4.340 0.000 0.000 0.216 56 L C 1.747 178.648 176.870 0.052 0.000 1.073 56 L CA 2.532 57.405 54.840 0.056 0.000 0.762 56 L CB -1.193 40.890 42.059 0.041 0.000 0.889 56 L HN 0.599 nan 8.230 nan 0.000 0.433 57 H N -0.965 118.005 119.070 -0.167 0.000 3.680 57 H HA 0.322 4.878 4.556 0.001 0.000 0.204 57 H C 0.581 175.936 175.328 0.045 0.000 1.738 57 H CA 0.120 56.043 56.048 -0.207 0.000 1.409 57 H CB 0.058 29.483 29.762 -0.562 0.000 1.730 57 H HN 0.583 nan 8.280 nan 0.000 0.684 58 A N 1.036 123.932 122.820 0.127 0.000 1.485 58 A HA 0.004 4.324 4.320 0.000 0.000 0.211 58 A C 1.661 179.279 177.584 0.057 0.000 1.759 58 A CA -0.322 51.803 52.037 0.146 0.000 1.385 58 A CB 0.126 19.241 19.000 0.192 0.000 1.293 58 A HN 0.379 nan 8.150 nan 0.000 0.400 59 K N -0.343 120.090 120.400 0.056 0.000 2.428 59 K HA -0.217 4.103 4.320 0.000 0.000 0.202 59 K C 1.070 177.673 176.600 0.004 0.000 1.039 59 K CA 1.824 58.130 56.287 0.030 0.000 0.935 59 K CB -0.181 32.338 32.500 0.031 0.000 0.744 59 K HN 0.597 nan 8.250 nan 0.000 0.500 60 V N -1.317 118.583 119.914 -0.022 0.000 3.523 60 V HA 0.077 4.197 4.120 0.000 0.000 0.273 60 V C 0.300 176.320 176.094 -0.123 0.000 1.675 60 V CA -0.115 62.153 62.300 -0.052 0.000 1.079 60 V CB 0.434 32.238 31.823 -0.032 0.000 0.901 60 V HN 0.156 nan 8.190 nan 0.000 0.406 61 N N 1.073 119.649 118.700 -0.206 0.000 2.322 61 N HA 0.420 5.160 4.740 0.000 0.000 0.181 61 N C 0.711 176.063 175.510 -0.263 0.000 1.088 61 N CA 1.337 54.108 53.050 -0.464 0.000 0.885 61 N CB 1.628 39.374 38.487 -1.234 0.000 1.013 61 N HN 0.748 nan 8.380 nan 0.000 0.472 62 G N 0.201 108.973 108.800 -0.048 0.000 2.369 62 G HA2 0.006 3.966 3.960 0.000 0.000 0.295 62 G HA3 0.006 3.966 3.960 0.000 0.000 0.295 62 G C -1.874 173.055 174.900 0.048 0.000 1.298 62 G CA -0.839 44.291 45.100 0.049 0.000 0.940 62 G HN 0.056 nan 8.290 nan 0.000 0.536 63 E N 0.987 121.177 120.200 -0.017 0.000 2.145 63 E HA 0.339 4.689 4.350 0.000 0.000 0.270 63 E C -0.006 176.490 176.600 -0.173 0.000 0.906 63 E CA -0.888 55.452 56.400 -0.100 0.000 0.761 63 E CB 1.427 31.051 29.700 -0.128 0.000 1.116 63 E HN 0.609 nan 8.360 nan 0.000 0.408 64 W N 3.084 124.155 121.300 -0.382 0.000 2.238 64 W HA 0.354 5.014 4.660 0.000 0.000 0.321 64 W C -0.371 175.955 176.519 -0.323 0.000 1.293 64 W CA -0.710 56.323 57.345 -0.519 0.000 1.204 64 W CB 0.263 29.295 29.460 -0.713 0.000 1.167 64 W HN 0.407 nan 8.180 nan 0.000 0.553 65 T N 0.446 114.984 114.554 -0.027 0.000 2.885 65 T HA 0.753 5.103 4.350 0.000 0.000 0.285 65 T C -0.473 174.274 174.700 0.078 0.000 1.019 65 T CA -0.465 61.618 62.100 -0.027 0.000 1.010 65 T CB 2.015 70.862 68.868 -0.036 0.000 1.022 65 T HN 0.816 nan 8.240 nan 0.000 0.466 66 A N 1.584 124.446 122.820 0.070 0.000 2.616 66 A HA 0.864 5.184 4.320 0.000 0.000 0.253 66 A C 0.356 177.971 177.584 0.052 0.000 1.239 66 A CA -0.019 52.064 52.037 0.077 0.000 0.914 66 A CB 0.993 20.048 19.000 0.091 0.000 1.454 66 A HN 1.006 nan 8.150 nan 0.000 0.460 67 D N -2.115 118.319 120.400 0.058 0.000 2.411 67 D HA 0.004 4.644 4.640 0.000 0.000 0.374 67 D C -0.600 175.745 176.300 0.076 0.000 1.187 67 D CA -0.132 53.905 54.000 0.062 0.000 0.928 67 D CB -0.728 40.108 40.800 0.060 0.000 1.402 67 D HN 0.237 nan 8.370 nan 0.000 0.478 68 L N 2.557 123.833 121.223 0.088 0.000 4.812 68 L HA -0.221 4.119 4.340 0.000 0.000 0.466 68 L C 1.421 178.357 176.870 0.111 0.000 1.205 68 L CA 0.745 55.654 54.840 0.114 0.000 0.681 68 L CB -1.565 40.581 42.059 0.146 0.000 1.179 68 L HN 0.174 nan 8.230 nan 0.000 0.647 69 E N 1.351 121.621 120.200 0.117 0.000 1.983 69 E HA -0.194 4.156 4.350 0.000 0.000 0.202 69 E C 0.880 177.538 176.600 0.097 0.000 0.944 69 E CA 1.270 57.736 56.400 0.110 0.000 0.903 69 E CB 0.060 29.850 29.700 0.150 0.000 0.843 69 E HN 0.711 nan 8.360 nan 0.000 0.542 70 D N -0.719 119.736 120.400 0.093 0.000 2.403 70 D HA -0.009 4.631 4.640 0.000 0.000 0.260 70 D C 0.792 177.137 176.300 0.074 0.000 1.243 70 D CA 0.981 55.020 54.000 0.065 0.000 0.918 70 D CB -0.452 40.372 40.800 0.040 0.000 0.939 70 D HN 0.539 nan 8.370 nan 0.000 0.507 71 G N -0.928 107.940 108.800 0.113 0.000 2.550 71 G HA2 -0.308 3.652 3.960 0.000 0.000 0.233 71 G HA3 -0.308 3.652 3.960 0.000 0.000 0.233 71 G C 1.080 176.090 174.900 0.183 0.000 1.170 71 G CA 0.217 45.427 45.100 0.183 0.000 0.693 71 G HN 0.832 nan 8.290 nan 0.000 0.512 72 G N -0.656 108.160 108.800 0.026 0.000 2.593 72 G HA2 0.125 4.085 3.960 0.000 0.000 0.189 72 G HA3 0.125 4.085 3.960 0.000 0.000 0.189 72 G C 0.851 175.718 174.900 -0.055 0.000 1.560 72 G CA 1.131 46.178 45.100 -0.088 0.000 0.648 72 G HN 0.494 nan 8.290 nan 0.000 1.097 73 N N -0.326 118.353 118.700 -0.036 0.000 2.289 73 N HA -0.020 4.720 4.740 0.000 0.000 0.184 73 N C 0.182 175.762 175.510 0.117 0.000 1.016 73 N CA 0.752 53.804 53.050 0.004 0.000 0.872 73 N CB 0.063 38.549 38.487 -0.002 0.000 0.973 73 N HN 0.392 nan 8.380 nan 0.000 0.433 74 H N -0.527 118.549 119.070 0.009 0.000 2.894 74 H HA 0.494 5.051 4.556 0.000 0.000 0.367 74 H C -1.499 173.858 175.328 0.048 0.000 1.144 74 H CA -0.697 55.369 56.048 0.029 0.000 1.180 74 H CB 1.247 31.023 29.762 0.024 0.000 1.758 74 H HN -0.170 nan 8.280 nan 0.000 0.541 75 M N 4.598 124.170 119.600 -0.047 0.000 2.234 75 M HA 0.363 4.843 4.480 0.000 0.000 0.267 75 M C -1.929 174.322 176.300 -0.082 0.000 1.022 75 M CA -0.631 54.654 55.300 -0.024 0.000 0.993 75 M CB 1.108 33.733 32.600 0.043 0.000 1.836 75 M HN 0.592 nan 8.290 nan 0.000 0.479 76 N N 6.170 124.842 118.700 -0.046 0.000 2.438 76 N HA 0.570 5.310 4.740 0.000 0.000 0.282 76 N C -1.195 174.351 175.510 0.061 0.000 1.037 76 N CA -0.126 52.921 53.050 -0.005 0.000 0.942 76 N CB 1.800 40.290 38.487 0.005 0.000 1.136 76 N HN 0.673 nan 8.380 nan 0.000 0.481 77 I N 1.130 121.783 120.570 0.140 0.000 2.410 77 I HA 0.263 4.433 4.170 0.000 0.000 0.286 77 I C 0.108 176.475 176.117 0.416 0.000 1.009 77 I CA -0.658 60.754 61.300 0.187 0.000 1.111 77 I CB 1.767 39.886 38.000 0.200 0.000 1.262 77 I HN 0.206 nan 8.210 nan 0.000 0.443 78 K N 6.044 126.575 120.400 0.219 0.000 2.164 78 K HA 0.704 5.025 4.320 0.000 0.000 0.258 78 K C -1.545 175.167 176.600 0.188 0.000 0.951 78 K CA -0.345 56.169 56.287 0.377 0.000 0.844 78 K CB 1.218 33.841 32.500 0.205 0.000 1.099 78 K HN 0.268 nan 8.250 nan 0.000 0.435 79 F N 0.959 120.961 119.950 0.087 0.000 2.611 79 F HA 0.752 5.280 4.527 0.000 0.000 0.324 79 F C -0.347 175.425 175.800 -0.047 0.000 1.061 79 F CA -1.272 56.712 58.000 -0.027 0.000 0.954 79 F CB 2.015 40.872 39.000 -0.239 0.000 1.301 79 F HN 0.539 nan 8.300 nan 0.000 0.482 80 A N 0.598 123.482 122.820 0.106 0.000 2.517 80 A HA 0.769 5.089 4.320 0.000 0.000 0.297 80 A C -0.198 177.392 177.584 0.011 0.000 1.050 80 A CA -0.203 51.862 52.037 0.047 0.000 0.694 80 A CB 1.101 20.121 19.000 0.034 0.000 1.277 80 A HN 2.027 nan 8.150 nan 0.000 0.400 81 G N 0.000 108.801 108.800 0.001 0.000 5.446 81 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 81 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 81 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 81 G HN 0.000 nan 8.290 nan 0.000 0.925