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 3adi_1_B DATA FIRST_RESID 14 DATA SEQUENCE HVFKSRLQEY AQKYKLPTPV YEIVKEGPSH KSLFQSTVIL DGVRYNSLPG DATA SEQUENCE FFNRKAAEQS AAEVALRELA K 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 14 H HA 0.000 nan 4.556 nan 0.000 0.000 14 H C 0.000 175.206 175.328 -0.203 0.000 0.000 14 H CA 0.000 55.964 56.048 -0.140 0.000 0.000 14 H CB 0.000 29.671 29.762 -0.152 0.000 0.000 15 V N 0.880 120.641 119.914 -0.255 0.000 3.137 15 V HA 0.024 4.147 4.120 0.006 0.000 0.236 15 V C 1.905 177.876 176.094 -0.205 0.000 1.260 15 V CA 0.884 63.022 62.300 -0.270 0.000 1.244 15 V CB -0.276 31.326 31.823 -0.369 0.000 1.016 15 V HN 0.133 nan 8.190 nan 0.000 0.477 16 F N 1.303 121.258 119.950 0.008 0.000 2.060 16 F HA -0.379 4.150 4.527 0.005 0.000 0.293 16 F C 2.476 178.282 175.800 0.010 0.000 1.096 16 F CA 2.301 60.301 58.000 -0.000 0.000 1.241 16 F CB -0.905 38.085 39.000 -0.016 0.000 0.959 16 F HN 0.043 nan 8.300 nan 0.000 0.499 17 K N 0.616 121.131 120.400 0.192 0.000 2.052 17 K HA -0.225 4.098 4.320 0.006 0.000 0.215 17 K C 2.165 178.824 176.600 0.099 0.000 1.053 17 K CA 2.193 58.553 56.287 0.121 0.000 0.934 17 K CB -0.742 31.756 32.500 -0.003 0.000 0.717 17 K HN 0.361 nan 8.250 nan 0.000 0.450 18 S N 0.868 116.599 115.700 0.053 0.000 2.363 18 S HA -0.217 4.256 4.470 0.006 0.000 0.218 18 S C 1.936 176.575 174.600 0.066 0.000 1.035 18 S CA 1.438 59.664 58.200 0.043 0.000 1.043 18 S CB -0.569 62.636 63.200 0.009 0.000 0.986 18 S HN 0.330 nan 8.310 nan 0.000 0.423 19 R N 0.693 121.228 120.500 0.058 0.000 2.196 19 R HA -0.185 4.159 4.340 0.006 0.000 0.259 19 R C 2.253 178.629 176.300 0.127 0.000 1.154 19 R CA 1.656 57.806 56.100 0.083 0.000 0.976 19 R CB -0.498 29.850 30.300 0.080 0.000 0.888 19 R HN 0.383 nan 8.270 nan 0.000 0.453 20 L N 0.045 121.343 121.223 0.125 0.000 2.023 20 L HA -0.189 4.154 4.340 0.006 0.000 0.205 20 L C 2.401 179.351 176.870 0.134 0.000 1.073 20 L CA 1.670 56.578 54.840 0.113 0.000 0.745 20 L CB -0.547 41.563 42.059 0.085 0.000 0.900 20 L HN 0.407 nan 8.230 nan 0.000 0.435 21 Q N -0.176 119.700 119.800 0.127 0.000 2.197 21 Q HA -0.289 4.055 4.340 0.006 0.000 0.211 21 Q C 1.887 177.962 176.000 0.125 0.000 0.993 21 Q CA 2.147 58.021 55.803 0.118 0.000 0.883 21 Q CB -0.097 28.696 28.738 0.092 0.000 0.916 21 Q HN 0.570 nan 8.270 nan 0.000 0.418 22 E N -0.134 120.143 120.200 0.128 0.000 2.001 22 E HA -0.234 4.119 4.350 0.006 0.000 0.195 22 E C 1.686 178.404 176.600 0.196 0.000 1.002 22 E CA 1.307 57.783 56.400 0.127 0.000 0.819 22 E CB -0.423 29.338 29.700 0.103 0.000 0.769 22 E HN 0.378 nan 8.360 nan 0.000 0.454 23 Y N 1.464 121.825 120.300 0.103 0.000 2.029 23 Y HA -0.414 4.138 4.550 0.004 0.000 0.269 23 Y C 2.304 178.306 175.900 0.169 0.000 1.201 23 Y CA 1.753 59.954 58.100 0.168 0.000 1.115 23 Y CB -0.437 38.074 38.460 0.086 0.000 0.945 23 Y HN 0.121 nan 8.280 nan 0.000 0.497 24 A N 0.326 123.406 122.820 0.433 0.000 1.879 24 A HA -0.465 3.859 4.320 0.006 0.000 0.222 24 A C 1.963 179.685 177.584 0.230 0.000 1.368 24 A CA 3.039 55.245 52.037 0.281 0.000 0.707 24 A CB -1.372 17.721 19.000 0.155 0.000 0.846 24 A HN 0.748 nan 8.150 nan 0.000 0.468 25 Q N -1.008 118.884 119.800 0.153 0.000 2.084 25 Q HA -0.199 4.145 4.340 0.006 0.000 0.202 25 Q C 2.155 178.192 176.000 0.061 0.000 0.978 25 Q CA 1.837 57.696 55.803 0.092 0.000 0.844 25 Q CB -0.223 28.550 28.738 0.060 0.000 0.898 25 Q HN 0.743 nan 8.270 nan 0.000 0.426 26 K N 0.455 120.886 120.400 0.052 0.000 2.103 26 K HA -0.178 4.146 4.320 0.006 0.000 0.207 26 K C 0.484 176.944 176.600 -0.234 0.000 1.048 26 K CA 1.420 57.654 56.287 -0.089 0.000 0.930 26 K CB -0.173 32.269 32.500 -0.097 0.000 0.716 26 K HN 0.225 nan 8.250 nan 0.000 0.444 27 Y N 1.651 121.887 120.300 -0.106 0.000 2.746 27 Y HA 0.329 4.883 4.550 0.006 0.000 0.312 27 Y C -0.772 175.137 175.900 0.014 0.000 1.117 27 Y CA -0.568 57.479 58.100 -0.088 0.000 1.324 27 Y CB -0.085 38.271 38.460 -0.174 0.000 1.173 27 Y HN -0.043 nan 8.280 nan 0.000 0.529 28 K N 1.121 121.583 120.400 0.103 0.000 4.838 28 K HA -0.198 4.125 4.320 0.006 0.000 0.300 28 K C -1.238 175.429 176.600 0.112 0.000 0.861 28 K CA 0.493 56.829 56.287 0.083 0.000 0.929 28 K CB -1.358 31.168 32.500 0.044 0.000 1.772 28 K HN 0.372 nan 8.250 nan 0.000 0.422 29 L N 1.592 122.888 121.223 0.123 0.000 2.469 29 L HA 0.532 4.876 4.340 0.006 0.000 0.256 29 L C -2.110 174.811 176.870 0.086 0.000 1.006 29 L CA -2.244 52.665 54.840 0.114 0.000 0.832 29 L CB 2.009 44.163 42.059 0.158 0.000 1.421 29 L HN 0.138 nan 8.230 nan 0.000 0.410 30 P HA 0.084 nan 4.420 nan 0.000 0.271 30 P C -0.627 176.702 177.300 0.049 0.000 1.216 30 P CA -0.228 62.901 63.100 0.048 0.000 0.771 30 P CB 0.415 32.135 31.700 0.033 0.000 0.864 31 T N 5.271 119.855 114.554 0.051 0.000 2.891 31 T HA 0.080 4.433 4.350 0.006 0.000 0.296 31 T C -1.925 172.803 174.700 0.045 0.000 1.025 31 T CA -0.290 61.846 62.100 0.060 0.000 1.149 31 T CB -1.011 67.896 68.868 0.065 0.000 1.007 31 T HN 0.392 nan 8.240 nan 0.000 0.528 32 P HA 0.252 nan 4.420 nan 0.000 0.267 32 P C -0.750 176.520 177.300 -0.050 0.000 1.200 32 P CA -0.332 62.735 63.100 -0.054 0.000 0.772 32 P CB 0.462 32.115 31.700 -0.080 0.000 0.855 33 V N 3.710 123.520 119.914 -0.174 0.000 2.604 33 V HA 0.356 4.480 4.120 0.006 0.000 0.305 33 V C -0.906 175.048 176.094 -0.232 0.000 1.043 33 V CA -0.448 61.809 62.300 -0.071 0.000 0.888 33 V CB 1.280 33.093 31.823 -0.017 0.000 0.995 33 V HN 0.363 nan 8.190 nan 0.000 0.429 34 Y N 2.565 122.872 120.300 0.012 0.000 2.328 34 Y HA 0.535 5.089 4.550 0.006 0.000 0.336 34 Y C 0.315 176.225 175.900 0.017 0.000 0.960 34 Y CA -0.705 57.402 58.100 0.011 0.000 1.134 34 Y CB 1.483 39.943 38.460 -0.001 0.000 1.166 34 Y HN 0.577 nan 8.280 nan 0.000 0.464 35 E N 3.428 123.705 120.200 0.128 0.000 2.231 35 E HA 0.597 4.951 4.350 0.006 0.000 0.277 35 E C -0.985 175.690 176.600 0.125 0.000 0.999 35 E CA -0.504 55.956 56.400 0.100 0.000 0.827 35 E CB 1.639 31.372 29.700 0.056 0.000 1.101 35 E HN 0.487 nan 8.360 nan 0.000 0.393 36 I N 1.592 122.235 120.570 0.123 0.000 2.750 36 I HA 0.466 4.639 4.170 0.006 0.000 0.308 36 I C -0.866 175.336 176.117 0.142 0.000 1.016 36 I CA -1.009 60.383 61.300 0.154 0.000 1.098 36 I CB 1.897 39.998 38.000 0.169 0.000 1.279 36 I HN 0.166 nan 8.210 nan 0.000 0.454 37 V N 3.552 123.565 119.914 0.165 0.000 2.655 37 V HA 0.249 4.372 4.120 0.006 0.000 0.301 37 V C -0.655 175.494 176.094 0.091 0.000 1.082 37 V CA -0.930 61.436 62.300 0.110 0.000 0.899 37 V CB 1.917 33.785 31.823 0.076 0.000 1.014 37 V HN 0.792 nan 8.190 nan 0.000 0.429 38 K N 2.376 122.789 120.400 0.021 0.000 2.319 38 K HA 0.488 4.812 4.320 0.006 0.000 0.237 38 K C -0.015 176.479 176.600 -0.176 0.000 1.113 38 K CA -0.407 55.772 56.287 -0.181 0.000 1.072 38 K CB 0.960 33.279 32.500 -0.302 0.000 1.734 38 K HN 0.514 nan 8.250 nan 0.000 0.429 39 E N 1.730 121.857 120.200 -0.122 0.000 2.975 39 E HA 0.071 4.425 4.350 0.006 0.000 0.301 39 E C -0.322 176.215 176.600 -0.106 0.000 1.554 39 E CA 0.022 56.373 56.400 -0.082 0.000 1.716 39 E CB -0.150 29.526 29.700 -0.039 0.000 1.365 39 E HN 0.752 nan 8.360 nan 0.000 0.469 40 G N 0.923 109.638 108.800 -0.142 0.000 2.682 40 G HA2 0.361 4.325 3.960 0.006 0.000 0.290 40 G HA3 0.361 4.325 3.960 0.006 0.000 0.290 40 G C -2.798 172.049 174.900 -0.088 0.000 1.425 40 G CA -1.187 43.837 45.100 -0.126 0.000 0.807 40 G HN 0.015 nan 8.290 nan 0.000 0.482 41 P HA 0.127 nan 4.420 nan 0.000 0.238 41 P C 1.212 178.575 177.300 0.105 0.000 1.794 41 P CA 0.562 63.684 63.100 0.036 0.000 1.088 41 P CB 0.579 32.325 31.700 0.076 0.000 1.923 42 S N 2.850 118.578 115.700 0.047 0.000 2.956 42 S HA -0.354 4.120 4.470 0.006 0.000 0.401 42 S C 1.677 176.353 174.600 0.126 0.000 1.491 42 S CA 2.383 60.628 58.200 0.074 0.000 1.382 42 S CB -2.458 60.790 63.200 0.081 0.000 1.335 42 S HN 0.654 nan 8.310 nan 0.000 0.470 43 H N 1.312 120.371 119.070 -0.018 0.000 2.547 43 H HA 0.469 5.029 4.556 0.006 0.000 0.272 43 H C 0.561 175.874 175.328 -0.025 0.000 0.989 43 H CA 0.959 57.001 56.048 -0.009 0.000 1.214 43 H CB -0.267 29.488 29.762 -0.011 0.000 1.389 43 H HN 0.665 nan 8.280 nan 0.000 0.577 44 K N 1.712 121.909 120.400 -0.340 0.000 3.050 44 K HA 0.235 4.558 4.320 0.006 0.000 0.185 44 K C -0.772 175.697 176.600 -0.219 0.000 1.147 44 K CA -0.181 55.923 56.287 -0.306 0.000 0.916 44 K CB 1.309 33.551 32.500 -0.429 0.000 1.119 44 K HN 0.243 nan 8.250 nan 0.000 0.605 45 S N 0.951 116.556 115.700 -0.159 0.000 2.687 45 S HA 0.636 5.110 4.470 0.006 0.000 0.283 45 S C -0.104 174.291 174.600 -0.342 0.000 1.170 45 S CA -0.907 57.128 58.200 -0.274 0.000 1.008 45 S CB 1.383 64.360 63.200 -0.371 0.000 1.026 45 S HN 0.278 nan 8.310 nan 0.000 0.541 46 L N 1.389 122.354 121.223 -0.430 0.000 2.376 46 L HA 0.534 4.877 4.340 0.006 0.000 0.275 46 L C -1.491 175.202 176.870 -0.294 0.000 0.987 46 L CA -0.490 54.226 54.840 -0.206 0.000 0.828 46 L CB 1.066 43.102 42.059 -0.038 0.000 1.249 46 L HN 0.615 nan 8.230 nan 0.000 0.409 47 F N 1.726 121.783 119.950 0.178 0.000 2.415 47 F HA 0.553 5.083 4.527 0.005 0.000 0.348 47 F C 0.416 176.329 175.800 0.187 0.000 1.119 47 F CA -0.517 57.575 58.000 0.154 0.000 1.069 47 F CB 1.643 40.727 39.000 0.140 0.000 1.124 47 F HN 0.464 nan 8.300 nan 0.000 0.472 48 Q N 2.248 122.218 119.800 0.283 0.000 2.359 48 Q HA 0.828 5.172 4.340 0.006 0.000 0.275 48 Q C -0.918 175.202 176.000 0.200 0.000 1.082 48 Q CA -0.645 55.304 55.803 0.243 0.000 0.849 48 Q CB 2.408 31.246 28.738 0.166 0.000 1.377 48 Q HN 0.704 nan 8.270 nan 0.000 0.452 49 S N 0.245 116.040 115.700 0.158 0.000 2.588 49 S HA 0.691 5.165 4.470 0.006 0.000 0.269 49 S C -1.401 173.266 174.600 0.112 0.000 1.157 49 S CA -0.624 57.660 58.200 0.139 0.000 0.824 49 S CB 1.786 65.080 63.200 0.157 0.000 1.126 49 S HN 0.661 nan 8.310 nan 0.000 0.464 50 T N 1.874 116.485 114.554 0.094 0.000 2.879 50 T HA 0.563 4.917 4.350 0.006 0.000 0.290 50 T C -0.839 173.852 174.700 -0.014 0.000 0.993 50 T CA -0.521 61.606 62.100 0.045 0.000 0.975 50 T CB 1.386 70.265 68.868 0.020 0.000 0.981 50 T HN 0.723 nan 8.240 nan 0.000 0.439 51 V N 4.531 124.413 119.914 -0.053 0.000 2.465 51 V HA 0.437 4.561 4.120 0.006 0.000 0.279 51 V C 0.199 176.228 176.094 -0.108 0.000 1.045 51 V CA -0.777 61.383 62.300 -0.234 0.000 0.938 51 V CB 0.969 32.651 31.823 -0.235 0.000 0.986 51 V HN 0.788 nan 8.190 nan 0.000 0.467 52 I N 5.871 126.339 120.570 -0.170 0.000 2.304 52 I HA 0.378 4.552 4.170 0.006 0.000 0.291 52 I C -0.641 175.429 176.117 -0.078 0.000 1.018 52 I CA -0.321 60.920 61.300 -0.098 0.000 1.260 52 I CB 1.351 39.300 38.000 -0.084 0.000 1.390 52 I HN 0.400 nan 8.210 nan 0.000 0.475 53 L N 7.187 128.416 121.223 0.010 0.000 2.406 53 L HA 0.408 4.752 4.340 0.006 0.000 0.272 53 L C -0.096 176.789 176.870 0.024 0.000 0.980 53 L CA -0.041 54.809 54.840 0.016 0.000 0.831 53 L CB 1.192 43.261 42.059 0.017 0.000 1.253 53 L HN 0.537 nan 8.230 nan 0.000 0.406 54 D N 4.275 124.678 120.400 0.006 0.000 2.697 54 D HA -0.179 4.465 4.640 0.006 0.000 0.235 54 D C 1.184 177.477 176.300 -0.013 0.000 1.167 54 D CA 1.858 55.863 54.000 0.009 0.000 0.656 54 D CB -0.796 40.019 40.800 0.025 0.000 1.025 54 D HN 1.288 nan 8.370 nan 0.000 0.419 55 G N -2.112 106.670 108.800 -0.029 0.000 2.347 55 G HA2 -0.347 3.617 3.960 0.006 0.000 0.247 55 G HA3 -0.347 3.617 3.960 0.006 0.000 0.247 55 G C 0.575 175.416 174.900 -0.098 0.000 1.037 55 G CA 0.439 45.508 45.100 -0.051 0.000 0.622 55 G HN 0.874 nan 8.290 nan 0.000 0.521 56 V N 1.148 120.983 119.914 -0.132 0.000 3.051 56 V HA 0.519 4.643 4.120 0.006 0.000 0.306 56 V C 0.906 176.783 176.094 -0.363 0.000 1.083 56 V CA 0.036 62.151 62.300 -0.308 0.000 1.104 56 V CB 1.314 32.851 31.823 -0.476 0.000 1.027 56 V HN 0.392 nan 8.190 nan 0.000 0.483 57 R N 2.393 122.606 120.500 -0.478 0.000 2.415 57 R HA 0.409 4.753 4.340 0.006 0.000 0.292 57 R C -1.623 174.431 176.300 -0.410 0.000 1.295 57 R CA -0.410 55.492 56.100 -0.329 0.000 1.137 57 R CB 0.810 31.002 30.300 -0.179 0.000 1.135 57 R HN 0.651 nan 8.270 nan 0.000 0.560 58 Y N 1.593 121.841 120.300 -0.087 0.000 2.307 58 Y HA 0.324 4.877 4.550 0.005 0.000 0.324 58 Y C 0.731 176.595 175.900 -0.060 0.000 1.238 58 Y CA -0.803 57.252 58.100 -0.075 0.000 1.280 58 Y CB 0.815 39.219 38.460 -0.094 0.000 1.248 58 Y HN 0.508 nan 8.280 nan 0.000 0.508 59 N N -1.156 117.611 118.700 0.111 0.000 2.396 59 N HA 0.350 5.094 4.740 0.006 0.000 0.275 59 N C -1.212 174.341 175.510 0.072 0.000 1.218 59 N CA -1.154 51.940 53.050 0.075 0.000 0.812 59 N CB 1.142 39.659 38.487 0.051 0.000 1.592 59 N HN 0.558 nan 8.380 nan 0.000 0.480 60 S N 0.219 115.967 115.700 0.081 0.000 2.579 60 S HA 0.356 4.830 4.470 0.006 0.000 0.275 60 S C 0.413 175.101 174.600 0.147 0.000 1.345 60 S CA -0.859 57.399 58.200 0.098 0.000 1.031 60 S CB -0.097 63.166 63.200 0.106 0.000 0.892 60 S HN 0.487 nan 8.310 nan 0.000 0.529 61 L N 3.019 124.357 121.223 0.192 0.000 2.525 61 L HA 0.260 4.604 4.340 0.006 0.000 0.278 61 L C -1.596 175.429 176.870 0.259 0.000 1.218 61 L CA -1.359 53.593 54.840 0.186 0.000 0.878 61 L CB -0.441 41.725 42.059 0.179 0.000 1.127 61 L HN 0.563 nan 8.230 nan 0.000 0.492 62 P HA 0.154 nan 4.420 nan 0.000 0.279 62 P C 0.396 177.666 177.300 -0.051 0.000 1.282 62 P CA -0.068 63.093 63.100 0.102 0.000 0.788 62 P CB 0.827 32.557 31.700 0.050 0.000 1.139 63 G N -1.248 107.552 108.800 0.001 0.000 2.204 63 G HA2 -0.192 3.772 3.960 0.006 0.000 0.244 63 G HA3 -0.192 3.772 3.960 0.006 0.000 0.244 63 G C -0.587 174.190 174.900 -0.205 0.000 1.062 63 G CA -0.512 44.555 45.100 -0.056 0.000 0.798 63 G HN 0.318 nan 8.290 nan 0.000 0.496 64 F N -0.816 119.214 119.950 0.133 0.000 2.450 64 F HA 0.640 5.169 4.527 0.005 0.000 0.332 64 F C 1.409 177.429 175.800 0.367 0.000 1.093 64 F CA -1.144 56.859 58.000 0.005 0.000 1.003 64 F CB 1.144 40.145 39.000 0.001 0.000 1.151 64 F HN 0.011 nan 8.300 nan 0.000 0.474 65 F N 0.285 120.470 119.950 0.391 0.000 2.754 65 F HA 0.121 4.652 4.527 0.007 0.000 0.297 65 F C 0.280 176.343 175.800 0.439 0.000 1.122 65 F CA -0.580 57.642 58.000 0.371 0.000 1.400 65 F CB -0.025 39.087 39.000 0.188 0.000 1.117 65 F HN 0.442 nan 8.300 nan 0.000 0.587 66 N N -1.176 117.690 118.700 0.277 0.000 2.277 66 N HA 0.284 5.028 4.740 0.006 0.000 0.286 66 N C 0.057 175.273 175.510 -0.490 0.000 1.140 66 N CA -0.971 51.932 53.050 -0.245 0.000 0.799 66 N CB 1.021 39.449 38.487 -0.098 0.000 1.596 66 N HN -0.233 nan 8.380 nan 0.000 0.473 67 R N 0.530 120.540 120.500 -0.816 0.000 2.117 67 R HA -0.121 4.223 4.340 0.006 0.000 0.243 67 R C 0.931 177.045 176.300 -0.309 0.000 1.143 67 R CA 1.630 57.394 56.100 -0.561 0.000 0.968 67 R CB -0.183 29.852 30.300 -0.440 0.000 0.863 67 R HN 0.645 nan 8.270 nan 0.000 0.444 68 K N 0.149 120.381 120.400 -0.279 0.000 2.001 68 K HA -0.044 4.280 4.320 0.006 0.000 0.208 68 K C 2.218 178.662 176.600 -0.259 0.000 1.048 68 K CA 1.238 57.378 56.287 -0.244 0.000 0.932 68 K CB -0.217 32.164 32.500 -0.198 0.000 0.715 68 K HN 0.109 nan 8.250 nan 0.000 0.437 69 A N 1.733 124.403 122.820 -0.250 0.000 1.948 69 A HA -0.210 4.114 4.320 0.006 0.000 0.220 69 A C 2.357 179.468 177.584 -0.788 0.000 1.177 69 A CA 2.082 53.901 52.037 -0.364 0.000 0.636 69 A CB -0.744 18.154 19.000 -0.170 0.000 0.815 69 A HN 0.378 nan 8.150 nan 0.000 0.449 70 A N -0.487 122.024 122.820 -0.515 0.000 1.841 70 A HA -0.151 4.173 4.320 0.006 0.000 0.214 70 A C 1.917 179.292 177.584 -0.348 0.000 1.195 70 A CA 1.629 53.375 52.037 -0.485 0.000 0.611 70 A CB -0.645 18.364 19.000 0.016 0.000 0.835 70 A HN 0.587 nan 8.150 nan 0.000 0.443 71 E N -0.427 119.641 120.200 -0.221 0.000 2.114 71 E HA -0.252 4.102 4.350 0.006 0.000 0.199 71 E C 2.384 178.915 176.600 -0.114 0.000 1.008 71 E CA 1.548 57.856 56.400 -0.153 0.000 0.810 71 E CB -0.128 29.336 29.700 -0.394 0.000 0.739 71 E HN 0.575 nan 8.360 nan 0.000 0.456 72 Q N 0.183 119.874 119.800 -0.182 0.000 1.927 72 Q HA -0.230 4.114 4.340 0.006 0.000 0.210 72 Q C 2.360 178.251 176.000 -0.181 0.000 1.001 72 Q CA 1.483 57.251 55.803 -0.059 0.000 0.862 72 Q CB -1.056 27.685 28.738 0.006 0.000 0.934 72 Q HN 0.182 nan 8.270 nan 0.000 0.420 73 S N 0.490 115.958 115.700 -0.385 0.000 2.426 73 S HA -0.348 4.126 4.470 0.006 0.000 0.259 73 S C 1.994 176.448 174.600 -0.242 0.000 1.096 73 S CA 2.631 60.601 58.200 -0.384 0.000 1.219 73 S CB -0.534 62.343 63.200 -0.539 0.000 1.124 73 S HN 0.527 nan 8.310 nan 0.000 0.436 74 A N 1.656 124.401 122.820 -0.124 0.000 1.892 74 A HA 0.047 4.370 4.320 0.006 0.000 0.218 74 A C 2.587 180.132 177.584 -0.065 0.000 1.188 74 A CA 2.648 54.667 52.037 -0.030 0.000 0.631 74 A CB -1.654 17.390 19.000 0.073 0.000 0.822 74 A HN 1.085 nan 8.150 nan 0.000 0.447 75 A N -0.343 122.478 122.820 0.001 0.000 1.917 75 A HA -0.264 4.059 4.320 0.006 0.000 0.219 75 A C 2.074 179.557 177.584 -0.169 0.000 1.182 75 A CA 2.112 54.145 52.037 -0.007 0.000 0.633 75 A CB -0.675 18.423 19.000 0.164 0.000 0.819 75 A HN 0.751 nan 8.150 nan 0.000 0.448 76 E N -0.086 119.864 120.200 -0.417 0.000 2.038 76 E HA -0.174 4.180 4.350 0.006 0.000 0.195 76 E C 1.923 178.302 176.600 -0.367 0.000 1.000 76 E CA 1.869 57.841 56.400 -0.714 0.000 0.803 76 E CB -0.282 28.571 29.700 -1.411 0.000 0.750 76 E HN 0.310 nan 8.360 nan 0.000 0.448 77 V N 1.724 121.470 119.914 -0.281 0.000 2.250 77 V HA -0.353 3.771 4.120 0.006 0.000 0.250 77 V C 2.622 178.571 176.094 -0.242 0.000 1.060 77 V CA 2.194 64.391 62.300 -0.173 0.000 1.030 77 V CB -1.144 30.638 31.823 -0.069 0.000 0.643 77 V HN 0.519 nan 8.190 nan 0.000 0.445 78 A N -0.369 122.215 122.820 -0.393 0.000 1.865 78 A HA -0.223 4.101 4.320 0.006 0.000 0.217 78 A C 2.231 179.474 177.584 -0.569 0.000 1.191 78 A CA 2.227 53.742 52.037 -0.870 0.000 0.623 78 A CB -0.717 17.748 19.000 -0.892 0.000 0.826 78 A HN 0.497 nan 8.150 nan 0.000 0.444 79 L N -0.844 120.177 121.223 -0.336 0.000 2.079 79 L HA -0.246 4.097 4.340 0.006 0.000 0.210 79 L C 2.896 179.686 176.870 -0.134 0.000 1.081 79 L CA 1.515 56.242 54.840 -0.188 0.000 0.752 79 L CB -0.418 41.616 42.059 -0.041 0.000 0.896 79 L HN 0.388 nan 8.230 nan 0.000 0.433 80 R N -0.014 120.402 120.500 -0.140 0.000 2.070 80 R HA -0.200 4.144 4.340 0.006 0.000 0.232 80 R C 1.533 177.790 176.300 -0.071 0.000 1.138 80 R CA 1.360 57.412 56.100 -0.080 0.000 0.936 80 R CB -0.437 29.817 30.300 -0.076 0.000 0.839 80 R HN 0.141 nan 8.270 nan 0.000 0.429 81 E N 0.729 120.871 120.200 -0.096 0.000 2.506 81 E HA -0.023 4.330 4.350 0.006 0.000 0.210 81 E C 0.713 177.263 176.600 -0.084 0.000 1.325 81 E CA 0.275 56.645 56.400 -0.051 0.000 1.273 81 E CB -0.257 29.459 29.700 0.027 0.000 1.276 81 E HN 0.276 nan 8.360 nan 0.000 0.442 82 L N -2.149 119.023 121.223 -0.086 0.000 3.048 82 L HA 0.277 4.621 4.340 0.006 0.000 0.278 82 L C 1.929 178.802 176.870 0.004 0.000 1.057 82 L CA 0.600 55.403 54.840 -0.062 0.000 1.073 82 L CB -0.400 41.572 42.059 -0.143 0.000 1.802 82 L HN 0.226 nan 8.230 nan 0.000 0.562 83 A N 1.144 123.967 122.820 0.005 0.000 1.881 83 A HA -0.246 4.078 4.320 0.006 0.000 0.219 83 A C 1.299 178.896 177.584 0.022 0.000 1.215 83 A CA 1.530 53.582 52.037 0.025 0.000 0.648 83 A CB -0.578 18.434 19.000 0.020 0.000 0.832 83 A HN 0.314 nan 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