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 2x69_1_A DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.569 177.584 -0.026 0.000 1.274 4 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 4 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 5 A N 1.054 123.864 122.820 -0.017 0.000 2.601 5 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 5 A C -1.187 176.393 177.584 -0.007 0.000 1.075 5 A CA -0.569 51.461 52.037 -0.012 0.000 0.671 5 A CB 0.820 19.812 19.000 -0.012 0.000 1.277 5 A HN 0.667 nan 8.150 nan 0.000 0.417 6 D N 2.750 123.149 120.400 -0.003 0.000 2.736 6 D HA 0.128 4.768 4.640 -0.000 0.000 0.228 6 D C 0.732 177.034 176.300 0.004 0.000 1.077 6 D CA 0.986 54.987 54.000 0.001 0.000 1.096 6 D CB -0.269 40.533 40.800 0.003 0.000 1.138 6 D HN 0.670 nan 8.370 nan 0.000 0.461 7 T N -1.176 113.378 114.554 0.001 0.000 2.910 7 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 7 T C -2.115 172.593 174.700 0.014 0.000 1.015 7 T CA -1.553 60.550 62.100 0.005 0.000 1.094 7 T CB 1.287 70.153 68.868 -0.003 0.000 0.968 7 T HN -0.116 nan 8.240 nan 0.000 0.521 8 P HA 0.226 nan 4.420 nan 0.000 0.268 8 P C -0.111 177.213 177.300 0.041 0.000 1.208 8 P CA -0.280 62.841 63.100 0.034 0.000 0.777 8 P CB 0.259 31.983 31.700 0.041 0.000 0.875 9 T N -1.234 113.349 114.554 0.049 0.000 2.895 9 T HA 0.698 5.047 4.350 -0.000 0.000 0.283 9 T C -0.326 174.420 174.700 0.076 0.000 1.014 9 T CA -0.916 61.220 62.100 0.060 0.000 1.037 9 T CB 1.070 69.966 68.868 0.046 0.000 1.006 9 T HN 0.410 nan 8.240 nan 0.000 0.468 10 A N 2.167 125.050 122.820 0.106 0.000 2.328 10 A HA 0.629 4.949 4.320 -0.000 0.000 0.284 10 A C 0.184 177.773 177.584 0.008 0.000 1.160 10 A CA -0.677 51.413 52.037 0.087 0.000 0.818 10 A CB -0.404 18.685 19.000 0.148 0.000 1.087 10 A HN 1.053 nan 8.150 nan 0.000 0.504 11 c N 0.878 119.446 118.600 -0.053 0.000 2.889 11 c HA 0.636 5.206 4.570 -0.000 0.000 0.307 11 c C 0.026 173.911 174.090 -0.341 0.000 1.251 11 c CA -0.713 55.473 56.329 -0.238 0.000 1.593 11 c CB 1.114 43.411 42.510 -0.356 0.000 2.104 11 c HN 0.893 nan 8.230 nan 0.000 0.476 12 c N 1.189 119.508 118.600 -0.469 0.000 2.355 12 c HA 0.574 5.144 4.570 -0.000 0.000 0.332 12 c C 0.474 174.124 174.090 -0.733 0.000 1.255 12 c CA -0.210 55.870 56.329 -0.414 0.000 1.792 12 c CB -0.174 42.210 42.510 -0.211 0.000 2.300 12 c HN 0.923 nan 8.230 nan 0.000 0.515 13 F N 1.177 121.027 119.950 -0.166 0.000 2.746 13 F HA 0.210 4.737 4.527 -0.000 0.000 0.313 13 F C 1.357 176.994 175.800 -0.272 0.000 1.095 13 F CA 0.190 58.081 58.000 -0.183 0.000 1.224 13 F CB 0.161 39.098 39.000 -0.104 0.000 1.060 13 F HN 0.688 nan 8.300 nan 0.000 0.584 14 S N -1.877 113.700 115.700 -0.204 0.000 2.672 14 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 14 S C -1.771 172.611 174.600 -0.364 0.000 1.171 14 S CA -0.660 57.320 58.200 -0.367 0.000 0.817 14 S CB 1.850 64.983 63.200 -0.112 0.000 1.150 14 S HN -0.091 nan 8.310 nan 0.000 0.478 15 Y N 0.463 120.790 120.300 0.044 0.000 2.446 15 Y HA 0.653 5.203 4.550 -0.000 0.000 0.345 15 Y C 0.968 176.923 175.900 0.093 0.000 0.984 15 Y CA -0.959 57.173 58.100 0.053 0.000 1.058 15 Y CB 1.617 40.100 38.460 0.039 0.000 1.220 15 Y HN 0.883 nan 8.280 nan 0.000 0.455 16 T N 0.432 115.174 114.554 0.314 0.000 2.939 16 T HA 0.003 4.353 4.350 -0.000 0.000 0.319 16 T C 1.232 176.079 174.700 0.246 0.000 1.082 16 T CA 0.617 62.869 62.100 0.253 0.000 1.133 16 T CB 0.451 69.486 68.868 0.279 0.000 1.019 16 T HN 0.817 nan 8.240 nan 0.000 0.548 17 S N 2.240 118.037 115.700 0.163 0.000 2.439 17 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 17 S C 0.683 175.339 174.600 0.093 0.000 1.029 17 S CA 0.284 58.562 58.200 0.129 0.000 0.946 17 S CB 0.030 63.280 63.200 0.083 0.000 0.797 17 S HN 0.819 nan 8.310 nan 0.000 0.504 18 R N 1.334 121.859 120.500 0.041 0.000 2.637 18 R HA 0.487 4.827 4.340 -0.000 0.000 0.291 18 R C -0.636 175.497 176.300 -0.278 0.000 0.963 18 R CA -0.668 55.384 56.100 -0.081 0.000 0.901 18 R CB 0.404 30.664 30.300 -0.066 0.000 1.160 18 R HN -0.025 nan 8.270 nan 0.000 0.457 19 Q N 2.844 122.291 119.800 -0.588 0.000 2.263 19 Q HA 0.044 4.384 4.340 -0.000 0.000 0.289 19 Q C -0.529 174.964 176.000 -0.844 0.000 1.061 19 Q CA 0.163 55.162 55.803 -1.339 0.000 0.927 19 Q CB 0.429 28.423 28.738 -1.240 0.000 1.154 19 Q HN 0.644 nan 8.270 nan 0.000 0.378 20 I N 8.019 128.069 120.570 -0.867 0.000 2.471 20 I HA 0.097 4.266 4.170 -0.000 0.000 0.286 20 I C -1.919 174.049 176.117 -0.248 0.000 1.079 20 I CA -1.946 59.184 61.300 -0.283 0.000 1.398 20 I CB 0.610 38.610 38.000 0.000 0.000 1.403 20 I HN 0.502 nan 8.210 nan 0.000 0.530 21 P HA -0.124 nan 4.420 nan 0.000 0.261 21 P C 0.273 177.282 177.300 -0.485 0.000 1.165 21 P CA 0.361 63.121 63.100 -0.567 0.000 0.759 21 P CB 0.449 31.409 31.700 -1.234 0.000 0.772 22 Q N 3.846 123.425 119.800 -0.368 0.000 2.224 22 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 22 Q C 1.307 177.074 176.000 -0.388 0.000 0.970 22 Q CA 1.195 56.672 55.803 -0.542 0.000 0.865 22 Q CB -0.111 28.144 28.738 -0.806 0.000 0.922 22 Q HN 0.453 nan 8.270 nan 0.000 0.445 23 N N -0.346 118.154 118.700 -0.335 0.000 2.521 23 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 23 N C 0.819 176.363 175.510 0.056 0.000 1.146 23 N CA 0.608 53.566 53.050 -0.153 0.000 0.893 23 N CB -0.448 37.970 38.487 -0.115 0.000 0.975 23 N HN 0.369 nan 8.380 nan 0.000 0.451 24 F N 0.509 120.418 119.950 -0.068 0.000 2.615 24 F HA 0.217 4.744 4.527 -0.000 0.000 0.297 24 F C 0.728 176.520 175.800 -0.014 0.000 1.124 24 F CA -0.548 57.436 58.000 -0.028 0.000 1.451 24 F CB 0.325 39.319 39.000 -0.010 0.000 1.103 24 F HN -0.102 nan 8.300 nan 0.000 0.569 25 I N 1.100 121.736 120.570 0.110 0.000 2.471 25 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 25 I C 1.040 177.221 176.117 0.106 0.000 1.079 25 I CA 0.113 61.464 61.300 0.084 0.000 1.398 25 I CB 0.711 38.672 38.000 -0.065 0.000 1.403 25 I HN 0.002 nan 8.210 nan 0.000 0.530 26 A N 4.514 127.428 122.820 0.157 0.000 2.035 26 A HA 0.189 4.509 4.320 -0.000 0.000 0.208 26 A C 0.573 178.265 177.584 0.179 0.000 1.206 26 A CA 0.610 52.730 52.037 0.140 0.000 0.773 26 A CB 0.311 19.384 19.000 0.122 0.000 0.878 26 A HN 0.702 nan 8.150 nan 0.000 0.469 27 D N -3.726 116.832 120.400 0.264 0.000 2.738 27 D HA 0.425 5.065 4.640 -0.000 0.000 0.308 27 D C -1.808 174.780 176.300 0.480 0.000 1.311 27 D CA -0.187 54.001 54.000 0.313 0.000 0.799 27 D CB 0.922 41.845 40.800 0.205 0.000 1.332 27 D HN 0.222 nan 8.370 nan 0.000 0.441 28 Y N -0.256 120.212 120.300 0.280 0.000 2.581 28 Y HA 0.714 5.263 4.550 -0.000 0.000 0.337 28 Y C -1.783 174.257 175.900 0.232 0.000 1.108 28 Y CA -1.225 56.993 58.100 0.197 0.000 1.033 28 Y CB 1.136 39.704 38.460 0.181 0.000 1.318 28 Y HN 0.338 nan 8.280 nan 0.000 0.459 29 F N -0.232 119.579 119.950 -0.233 0.000 2.662 29 F HA 0.682 5.209 4.527 -0.000 0.000 0.312 29 F C -1.217 174.520 175.800 -0.107 0.000 1.113 29 F CA -1.293 56.491 58.000 -0.360 0.000 0.951 29 F CB 1.694 40.512 39.000 -0.303 0.000 1.344 29 F HN 0.568 nan 8.300 nan 0.000 0.462 30 E N 1.622 121.924 120.200 0.169 0.000 2.301 30 E HA 0.281 4.631 4.350 -0.000 0.000 0.275 30 E C -0.408 176.258 176.600 0.110 0.000 1.030 30 E CA -0.334 56.117 56.400 0.084 0.000 0.852 30 E CB 1.738 31.505 29.700 0.110 0.000 1.060 30 E HN 0.769 nan 8.360 nan 0.000 0.401 31 T N -0.296 114.245 114.554 -0.022 0.000 2.904 31 T HA 0.131 4.481 4.350 -0.000 0.000 0.290 31 T C 0.647 175.367 174.700 0.032 0.000 1.018 31 T CA -0.851 61.255 62.100 0.010 0.000 1.075 31 T CB 1.503 70.324 68.868 -0.078 0.000 0.986 31 T HN 0.321 nan 8.240 nan 0.000 0.523 32 S N 0.920 116.647 115.700 0.045 0.000 2.559 32 S HA 0.030 4.500 4.470 -0.000 0.000 0.282 32 S C 1.621 176.221 174.600 -0.001 0.000 1.336 32 S CA -0.105 58.110 58.200 0.025 0.000 1.037 32 S CB -0.070 63.145 63.200 0.024 0.000 0.853 32 S HN 0.988 nan 8.310 nan 0.000 0.523 33 S N 2.940 118.641 115.700 0.001 0.000 2.489 33 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 33 S C 1.550 176.147 174.600 -0.006 0.000 0.995 33 S CA 0.509 58.706 58.200 -0.006 0.000 0.934 33 S CB -0.403 62.797 63.200 -0.001 0.000 0.771 33 S HN 0.835 nan 8.310 nan 0.000 0.522 34 Q N 0.492 120.291 119.800 -0.001 0.000 2.234 34 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 34 Q C 0.836 176.834 176.000 -0.003 0.000 0.980 34 Q CA 0.721 56.526 55.803 0.004 0.000 0.869 34 Q CB -0.743 28.002 28.738 0.012 0.000 0.912 34 Q HN 0.596 nan 8.270 nan 0.000 0.436 35 c N 0.778 119.361 118.600 -0.029 0.000 2.727 35 c HA 0.027 4.597 4.570 -0.000 0.000 0.401 35 c C 2.168 176.222 174.090 -0.059 0.000 1.294 35 c CA -0.380 55.905 56.329 -0.074 0.000 2.134 35 c CB 0.656 43.066 42.510 -0.166 0.000 2.724 35 c HN 0.437 nan 8.230 nan 0.000 0.677 36 S N 0.621 116.284 115.700 -0.061 0.000 2.382 36 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 36 S C 0.680 175.254 174.600 -0.042 0.000 1.027 36 S CA 1.463 59.655 58.200 -0.012 0.000 0.991 36 S CB -0.088 63.149 63.200 0.062 0.000 0.823 36 S HN 0.684 nan 8.310 nan 0.000 0.469 37 K N 1.482 121.812 120.400 -0.117 0.000 2.259 37 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 37 K C -2.929 173.649 176.600 -0.037 0.000 0.936 37 K CA -2.300 53.947 56.287 -0.067 0.000 0.810 37 K CB 1.213 33.632 32.500 -0.135 0.000 1.143 37 K HN 0.052 nan 8.250 nan 0.000 0.427 38 P HA 0.292 nan 4.420 nan 0.000 0.277 38 P C -0.374 176.947 177.300 0.035 0.000 1.240 38 P CA -0.290 62.811 63.100 0.001 0.000 0.798 38 P CB 1.097 32.786 31.700 -0.018 0.000 0.979 39 G N -0.194 108.582 108.800 -0.040 0.000 2.718 39 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 39 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 39 G C -1.844 172.953 174.900 -0.171 0.000 1.421 39 G CA -0.449 44.617 45.100 -0.057 0.000 0.902 39 G HN 0.362 nan 8.290 nan 0.000 0.501 40 V N 1.848 121.602 119.914 -0.266 0.000 2.448 40 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 40 V C -0.195 175.604 176.094 -0.492 0.000 1.025 40 V CA -0.595 61.466 62.300 -0.398 0.000 0.859 40 V CB 1.585 33.079 31.823 -0.549 0.000 0.988 40 V HN 0.627 nan 8.190 nan 0.000 0.431 41 I N 5.550 125.782 120.570 -0.564 0.000 2.297 41 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 41 I C -0.604 175.274 176.117 -0.399 0.000 1.033 41 I CA -0.142 60.844 61.300 -0.524 0.000 1.253 41 I CB 0.638 38.156 38.000 -0.803 0.000 1.396 41 I HN 0.393 nan 8.210 nan 0.000 0.476 42 F N 6.672 126.640 119.950 0.031 0.000 2.412 42 F HA 0.279 4.806 4.527 -0.000 0.000 0.348 42 F C 0.092 175.962 175.800 0.118 0.000 1.102 42 F CA -0.524 57.560 58.000 0.140 0.000 1.196 42 F CB 0.831 39.969 39.000 0.231 0.000 1.144 42 F HN 0.248 nan 8.300 nan 0.000 0.541 43 L N 4.287 125.724 121.223 0.358 0.000 2.287 43 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 43 L C 0.249 177.260 176.870 0.235 0.000 1.022 43 L CA -0.212 54.776 54.840 0.248 0.000 0.814 43 L CB 0.914 43.108 42.059 0.224 0.000 1.217 43 L HN 0.739 nan 8.230 nan 0.000 0.420 44 T N 0.771 115.434 114.554 0.183 0.000 2.847 44 T HA 0.320 4.670 4.350 -0.000 0.000 0.279 44 T C 1.077 175.838 174.700 0.102 0.000 0.984 44 T CA -0.406 61.785 62.100 0.151 0.000 0.988 44 T CB 0.895 69.826 68.868 0.104 0.000 1.040 44 T HN 0.675 nan 8.240 nan 0.000 0.528 45 K N -0.212 120.237 120.400 0.082 0.000 2.063 45 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 45 K C 2.365 178.976 176.600 0.019 0.000 1.048 45 K CA 1.184 57.502 56.287 0.052 0.000 0.928 45 K CB -0.126 32.405 32.500 0.052 0.000 0.713 45 K HN 0.447 nan 8.250 nan 0.000 0.442 46 R N 0.159 120.649 120.500 -0.016 0.000 2.346 46 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 46 R C 0.107 176.413 176.300 0.010 0.000 1.015 46 R CA 0.429 56.517 56.100 -0.020 0.000 1.058 46 R CB 0.052 30.314 30.300 -0.062 0.000 0.921 46 R HN 0.115 nan 8.270 nan 0.000 0.475 47 S N -0.471 115.252 115.700 0.038 0.000 2.981 47 S HA -0.189 4.281 4.470 -0.000 0.000 0.274 47 S C 0.136 174.774 174.600 0.063 0.000 1.297 47 S CA 0.751 58.985 58.200 0.057 0.000 1.266 47 S CB -0.863 62.365 63.200 0.046 0.000 1.542 47 S HN 0.504 nan 8.310 nan 0.000 0.674 48 R N 1.421 121.953 120.500 0.053 0.000 2.583 48 R HA 0.040 4.380 4.340 -0.000 0.000 0.274 48 R C 0.412 176.774 176.300 0.102 0.000 0.998 48 R CA 0.778 56.918 56.100 0.066 0.000 1.081 48 R CB 0.141 30.474 30.300 0.056 0.000 0.940 48 R HN 0.507 nan 8.270 nan 0.000 0.413 49 Q N 2.042 121.898 119.800 0.094 0.000 2.314 49 Q HA 0.339 4.679 4.340 -0.000 0.000 0.259 49 Q C -1.003 175.055 176.000 0.097 0.000 0.951 49 Q CA -0.500 55.359 55.803 0.093 0.000 0.909 49 Q CB 2.159 30.937 28.738 0.067 0.000 1.236 49 Q HN 0.271 nan 8.270 nan 0.000 0.444 50 V N 2.475 122.470 119.914 0.135 0.000 2.483 50 V HA 0.224 4.344 4.120 -0.000 0.000 0.297 50 V C -0.289 175.889 176.094 0.141 0.000 1.027 50 V CA -0.895 61.507 62.300 0.170 0.000 0.855 50 V CB 1.777 33.760 31.823 0.267 0.000 0.995 50 V HN 0.907 nan 8.190 nan 0.000 0.424 51 c N 4.889 123.555 118.600 0.110 0.000 2.576 51 c HA 0.736 5.306 4.570 -0.000 0.000 0.401 51 c C 0.845 175.060 174.090 0.210 0.000 1.314 51 c CA -0.025 56.360 56.329 0.093 0.000 1.855 51 c CB -0.468 42.093 42.510 0.085 0.000 2.537 51 c HN 1.019 nan 8.230 nan 0.000 0.578 52 A N 3.138 126.004 122.820 0.077 0.000 2.454 52 A HA 0.594 4.914 4.320 -0.000 0.000 0.302 52 A C -0.816 176.474 177.584 -0.491 0.000 1.079 52 A CA -0.387 51.618 52.037 -0.052 0.000 0.731 52 A CB 0.846 19.799 19.000 -0.077 0.000 1.299 52 A HN 0.760 nan 8.150 nan 0.000 0.413 53 D N 2.055 121.918 120.400 -0.894 0.000 2.338 53 D HA 0.273 4.913 4.640 -0.000 0.000 0.255 53 D C -1.683 174.204 176.300 -0.688 0.000 1.237 53 D CA -1.585 51.664 54.000 -1.251 0.000 0.883 53 D CB 1.176 41.305 40.800 -1.118 0.000 1.087 53 D HN 0.094 nan 8.370 nan 0.000 0.485 54 P HA -0.034 nan 4.420 nan 0.000 0.229 54 P C 0.764 177.877 177.300 -0.311 0.000 1.150 54 P CA 0.608 63.489 63.100 -0.366 0.000 0.765 54 P CB 0.427 31.977 31.700 -0.250 0.000 0.783 55 S N -1.528 113.979 115.700 -0.320 0.000 2.503 55 S HA 0.059 4.529 4.470 -0.000 0.000 0.215 55 S C 0.782 175.244 174.600 -0.231 0.000 1.003 55 S CA -0.101 57.962 58.200 -0.228 0.000 0.910 55 S CB -0.110 62.986 63.200 -0.173 0.000 0.790 55 S HN 0.226 nan 8.310 nan 0.000 0.514 56 E N 1.162 121.166 120.200 -0.327 0.000 2.366 56 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 56 E C 0.525 176.924 176.600 -0.336 0.000 1.051 56 E CA -0.093 56.125 56.400 -0.303 0.000 0.884 56 E CB 0.696 30.164 29.700 -0.387 0.000 1.006 56 E HN 0.318 nan 8.360 nan 0.000 0.417 57 E N 3.908 124.001 120.200 -0.177 0.000 2.047 57 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 57 E C 1.846 178.371 176.600 -0.125 0.000 0.987 57 E CA 1.099 57.433 56.400 -0.110 0.000 0.799 57 E CB -0.257 29.437 29.700 -0.011 0.000 0.752 57 E HN 0.754 nan 8.360 nan 0.000 0.449 58 W N 2.252 123.454 121.300 -0.163 0.000 2.342 58 W HA -0.193 4.467 4.660 -0.000 0.000 0.297 58 W C 1.949 178.222 176.519 -0.410 0.000 1.213 58 W CA 1.309 58.471 57.345 -0.305 0.000 1.251 58 W CB -0.974 28.243 29.460 -0.405 0.000 1.136 58 W HN 0.067 nan 8.180 nan 0.000 0.526 59 V N 1.832 121.087 119.914 -1.098 0.000 2.379 59 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 59 V C 2.562 178.493 176.094 -0.272 0.000 1.044 59 V CA 2.434 64.265 62.300 -0.782 0.000 1.036 59 V CB -0.679 30.605 31.823 -0.898 0.000 0.664 59 V HN 0.255 nan 8.190 nan 0.000 0.453 60 Q N 0.093 119.724 119.800 -0.281 0.000 2.061 60 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 60 Q C 2.480 178.446 176.000 -0.056 0.000 0.984 60 Q CA 2.232 57.941 55.803 -0.156 0.000 0.846 60 Q CB -0.382 28.272 28.738 -0.141 0.000 0.902 60 Q HN 0.557 nan 8.270 nan 0.000 0.421 61 K N 0.519 120.918 120.400 -0.001 0.000 2.009 61 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 61 K C 1.911 178.645 176.600 0.223 0.000 1.049 61 K CA 1.672 58.029 56.287 0.116 0.000 0.929 61 K CB -0.387 32.224 32.500 0.184 0.000 0.714 61 K HN 0.424 nan 8.250 nan 0.000 0.440 62 Y N 0.218 120.523 120.300 0.009 0.000 2.293 62 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 62 Y C 2.414 178.304 175.900 -0.016 0.000 1.137 62 Y CA 0.321 58.418 58.100 -0.004 0.000 1.202 62 Y CB 0.132 38.543 38.460 -0.081 0.000 0.990 62 Y HN -0.157 nan 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0.667 55.572 54.840 0.108 0.000 0.793 66 L CB -0.055 42.135 42.059 0.219 0.000 0.927 66 L HN -0.143 nan 8.230 nan 0.000 0.446 67 E N 0.580 120.841 120.200 0.101 0.000 2.072 67 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 67 E C 1.545 178.190 176.600 0.075 0.000 0.982 67 E CA 0.795 57.266 56.400 0.119 0.000 0.803 67 E CB -0.026 29.735 29.700 0.101 0.000 0.755 67 E HN 0.424 nan 8.360 nan 0.000 0.453 68 L N 2.040 123.292 121.223 0.048 0.000 2.974 68 L HA 0.032 4.372 4.340 -0.000 0.000 0.250 68 L C 0.163 177.052 176.870 0.032 0.000 1.376 68 L CA -0.218 54.642 54.840 0.034 0.000 1.170 68 L CB -0.880 41.192 42.059 0.022 0.000 1.577 68 L HN -0.008 nan 8.230 nan 0.000 0.429 69 S N 0.000 115.725 115.700 0.042 0.000 2.498 69 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 69 S CA 0.000 58.222 58.200 0.036 0.000 1.107 69 S CB 0.000 63.216 63.200 0.027 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517