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 1xwd_1_A DATA FIRST_RESID 3 DATA SEQUENCE DVQDcPEcTL QENPFFSQPG APILQcMGcc FSRAYPTPLR SKKTMLVQKN DATA SEQUENCE VTSESTccVA KSYNRVTVMG GFKVENHTAc HcSTcYYHKS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.319 176.300 0.031 0.000 2.045 3 D CA 0.000 54.017 54.000 0.027 0.000 0.868 3 D CB 0.000 40.811 40.800 0.018 0.000 0.688 4 V N 1.775 121.703 119.914 0.024 0.000 2.054 4 V HA 0.153 4.273 4.120 -0.000 0.000 0.243 4 V C 0.683 176.791 176.094 0.022 0.000 1.480 4 V CA 0.102 62.416 62.300 0.025 0.000 1.440 4 V CB -1.564 30.270 31.823 0.019 0.000 1.489 4 V HN 0.430 nan 8.190 nan 0.000 0.502 5 Q N 0.783 120.598 119.800 0.025 0.000 2.471 5 Q HA 0.305 4.645 4.340 -0.000 0.000 0.223 5 Q C -0.599 175.414 176.000 0.022 0.000 1.045 5 Q CA -0.410 55.405 55.803 0.021 0.000 0.956 5 Q CB 0.697 29.447 28.738 0.021 0.000 1.249 5 Q HN 0.359 nan 8.270 nan 0.000 0.549 6 D N -0.020 120.391 120.400 0.018 0.000 2.232 6 D HA 0.352 4.992 4.640 -0.000 0.000 0.242 6 D C -1.567 174.745 176.300 0.020 0.000 1.093 6 D CA -0.339 53.672 54.000 0.019 0.000 0.845 6 D CB 1.334 42.143 40.800 0.015 0.000 1.124 6 D HN 0.601 nan 8.370 nan 0.000 0.467 7 c N 5.100 123.714 118.600 0.024 0.000 2.982 7 c HA 0.336 4.905 4.570 -0.000 0.000 0.372 7 c C -2.529 171.578 174.090 0.027 0.000 1.061 7 c CA -1.371 54.973 56.329 0.025 0.000 1.309 7 c CB -0.004 42.524 42.510 0.030 0.000 1.766 7 c HN 0.488 nan 8.230 nan 0.000 0.504 8 P HA 0.131 nan 4.420 nan 0.000 0.265 8 P C -0.257 177.060 177.300 0.028 0.000 1.193 8 P CA 0.455 63.570 63.100 0.024 0.000 0.765 8 P CB 0.512 32.226 31.700 0.022 0.000 0.823 9 E N 2.439 122.656 120.200 0.028 0.000 2.415 9 E HA -0.027 4.323 4.350 -0.000 0.000 0.262 9 E C -0.478 176.142 176.600 0.033 0.000 1.038 9 E CA -0.646 55.773 56.400 0.032 0.000 0.921 9 E CB 0.393 30.110 29.700 0.028 0.000 0.950 9 E HN 0.462 nan 8.360 nan 0.000 0.438 10 c N 4.979 123.601 118.600 0.037 0.000 2.592 10 c HA 0.208 4.777 4.570 -0.000 0.000 0.408 10 c C -0.172 173.942 174.090 0.040 0.000 1.436 10 c CA 0.585 56.938 56.329 0.039 0.000 1.595 10 c CB -1.926 40.610 42.510 0.043 0.000 2.487 10 c HN 0.715 nan 8.230 nan 0.000 0.610 11 T N 5.718 120.296 114.554 0.041 0.000 2.711 11 T HA 0.364 4.713 4.350 -0.000 0.000 0.302 11 T C -0.840 173.890 174.700 0.051 0.000 1.373 11 T CA -0.893 61.231 62.100 0.040 0.000 1.000 11 T CB 0.516 69.404 68.868 0.033 0.000 1.483 11 T HN 0.558 nan 8.240 nan 0.000 0.499 12 L N 1.751 123.005 121.223 0.051 0.000 2.380 12 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 12 L C 0.156 177.056 176.870 0.051 0.000 1.138 12 L CA -0.267 54.613 54.840 0.066 0.000 0.832 12 L CB 0.450 42.545 42.059 0.060 0.000 1.124 12 L HN 0.454 nan 8.230 nan 0.000 0.454 13 Q N 1.964 121.797 119.800 0.055 0.000 2.501 13 Q HA 0.305 4.644 4.340 -0.000 0.000 0.288 13 Q C -1.076 174.942 176.000 0.031 0.000 1.051 13 Q CA -0.800 55.026 55.803 0.037 0.000 0.788 13 Q CB 2.549 31.310 28.738 0.038 0.000 1.469 13 Q HN 0.658 nan 8.270 nan 0.000 0.416 14 E N -0.092 120.117 120.200 0.016 0.000 2.283 14 E HA 0.312 4.661 4.350 -0.000 0.000 0.278 14 E C -0.619 175.987 176.600 0.011 0.000 1.027 14 E CA -0.475 55.932 56.400 0.011 0.000 0.843 14 E CB 0.805 30.504 29.700 -0.000 0.000 1.062 14 E HN 0.428 nan 8.360 nan 0.000 0.401 15 N N 3.939 122.665 118.700 0.045 0.000 2.420 15 N HA 0.078 4.817 4.740 -0.000 0.000 0.262 15 N C -1.809 173.697 175.510 -0.007 0.000 1.144 15 N CA -1.740 51.374 53.050 0.107 0.000 0.952 15 N CB 0.893 39.529 38.487 0.249 0.000 1.081 15 N HN 0.333 nan 8.380 nan 0.000 0.480 16 P HA -0.087 nan 4.420 nan 0.000 0.218 16 P C 0.117 177.108 177.300 -0.514 0.000 1.149 16 P CA 1.174 63.983 63.100 -0.486 0.000 0.817 16 P CB 0.086 31.307 31.700 -0.798 0.000 0.785 17 F N -2.918 116.945 119.950 -0.146 0.000 2.416 17 F HA 0.149 4.676 4.527 -0.000 0.000 0.296 17 F C 1.624 177.121 175.800 -0.504 0.000 1.099 17 F CA 0.698 58.472 58.000 -0.375 0.000 1.427 17 F CB -1.098 37.553 39.000 -0.582 0.000 1.079 17 F HN -0.180 nan 8.300 nan 0.000 0.536 18 F N -0.838 119.174 119.950 0.103 0.000 2.706 18 F HA 0.263 4.790 4.527 -0.000 0.000 0.308 18 F C 1.093 176.905 175.800 0.021 0.000 1.095 18 F CA -0.326 57.699 58.000 0.043 0.000 1.244 18 F CB -0.315 38.696 39.000 0.017 0.000 1.063 18 F HN -0.347 nan 8.300 nan 0.000 0.582 19 S N 0.958 116.739 115.700 0.136 0.000 2.576 19 S HA 0.344 4.814 4.470 -0.000 0.000 0.276 19 S C -0.109 174.515 174.600 0.039 0.000 1.339 19 S CA -0.206 58.035 58.200 0.068 0.000 1.039 19 S CB 0.986 64.197 63.200 0.017 0.000 0.902 19 S HN 0.240 nan 8.310 nan 0.000 0.516 20 Q N 1.124 120.947 119.800 0.038 0.000 2.423 20 Q HA 0.419 4.758 4.340 -0.000 0.000 0.278 20 Q C -2.733 173.277 176.000 0.016 0.000 1.097 20 Q CA -2.237 53.582 55.803 0.027 0.000 0.809 20 Q CB 1.778 30.541 28.738 0.041 0.000 1.391 20 Q HN 0.308 nan 8.270 nan 0.000 0.428 21 P HA 0.054 nan 4.420 nan 0.000 0.267 21 P C 0.379 177.685 177.300 0.010 0.000 1.205 21 P CA 1.038 64.141 63.100 0.005 0.000 0.765 21 P CB 0.570 32.271 31.700 0.002 0.000 0.828 22 G N 2.595 111.400 108.800 0.009 0.000 2.320 22 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.242 22 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.242 22 G C 0.309 175.218 174.900 0.016 0.000 1.033 22 G CA 0.073 45.179 45.100 0.011 0.000 0.620 22 G HN 0.910 nan 8.290 nan 0.000 0.517 23 A N 1.185 124.017 122.820 0.020 0.000 2.984 23 A HA 0.744 5.063 4.320 -0.000 0.000 0.320 23 A C -2.469 175.135 177.584 0.032 0.000 1.142 23 A CA -0.499 51.554 52.037 0.026 0.000 0.772 23 A CB 1.493 20.512 19.000 0.031 0.000 1.195 23 A HN 0.293 nan 8.150 nan 0.000 0.459 24 P HA 0.594 nan 4.420 nan 0.000 0.281 24 P C -0.441 176.878 177.300 0.031 0.000 1.249 24 P CA -0.297 62.820 63.100 0.029 0.000 0.810 24 P CB 1.369 33.079 31.700 0.018 0.000 1.008 25 I N -0.318 120.275 120.570 0.038 0.000 2.412 25 I HA 0.555 4.725 4.170 -0.000 0.000 0.296 25 I C -0.790 175.323 176.117 -0.007 0.000 0.987 25 I CA -0.945 60.361 61.300 0.010 0.000 1.180 25 I CB 1.093 39.090 38.000 -0.004 0.000 1.340 25 I HN 0.007 nan 8.210 nan 0.000 0.455 26 L N 4.976 126.178 121.223 -0.035 0.000 2.334 26 L HA 0.646 4.986 4.340 -0.000 0.000 0.270 26 L C -0.186 176.622 176.870 -0.103 0.000 1.018 26 L CA -0.198 54.629 54.840 -0.021 0.000 0.811 26 L CB 1.575 43.652 42.059 0.029 0.000 1.271 26 L HN 0.756 nan 8.230 nan 0.000 0.443 27 Q N 0.179 119.983 119.800 0.006 0.000 2.309 27 Q HA 0.411 4.751 4.340 -0.000 0.000 0.273 27 Q C -1.821 174.326 176.000 0.245 0.000 1.040 27 Q CA -0.638 55.215 55.803 0.082 0.000 0.834 27 Q CB 2.022 30.763 28.738 0.006 0.000 1.345 27 Q HN 0.703 nan 8.270 nan 0.000 0.414 28 c N 5.612 124.459 118.600 0.413 0.000 2.442 28 c HA 0.548 5.117 4.570 -0.000 0.000 0.362 28 c C 0.098 174.250 174.090 0.102 0.000 1.242 28 c CA -0.321 56.100 56.329 0.153 0.000 1.741 28 c CB -1.644 40.872 42.510 0.010 0.000 2.378 28 c HN 0.729 nan 8.230 nan 0.000 0.549 29 M N 3.249 122.895 119.600 0.076 0.000 2.575 29 M HA 0.914 5.394 4.480 -0.000 0.000 0.284 29 M C -0.174 176.153 176.300 0.044 0.000 1.253 29 M CA -0.172 55.162 55.300 0.057 0.000 0.861 29 M CB 2.132 34.768 32.600 0.061 0.000 1.733 29 M HN 0.738 nan 8.290 nan 0.000 0.462 30 G N 0.426 109.247 108.800 0.036 0.000 2.339 30 G HA2 0.281 4.241 3.960 -0.000 0.000 0.275 30 G HA3 0.281 4.241 3.960 -0.000 0.000 0.275 30 G C -2.113 172.803 174.900 0.027 0.000 1.323 30 G CA -0.671 44.448 45.100 0.032 0.000 0.927 30 G HN 0.988 nan 8.290 nan 0.000 0.486 31 c N -0.049 118.569 118.600 0.030 0.000 2.408 31 c HA 0.782 5.352 4.570 -0.000 0.000 0.321 31 c C 0.552 174.667 174.090 0.040 0.000 1.245 31 c CA -0.415 55.932 56.329 0.030 0.000 1.523 31 c CB -0.054 42.476 42.510 0.034 0.000 2.178 31 c HN 0.857 nan 8.230 nan 0.000 0.488 32 c N 1.839 120.458 118.600 0.033 0.000 2.595 32 c HA 0.644 5.214 4.570 -0.000 0.000 0.338 32 c C -0.207 173.934 174.090 0.084 0.000 1.219 32 c CA -0.580 55.781 56.329 0.053 0.000 1.811 32 c CB 1.162 43.679 42.510 0.012 0.000 2.313 32 c HN 0.829 nan 8.230 nan 0.000 0.499 33 F N 2.380 122.318 119.950 -0.019 0.000 2.375 33 F HA 0.616 5.143 4.527 -0.000 0.000 0.333 33 F C 0.554 176.345 175.800 -0.015 0.000 1.104 33 F CA 0.491 58.484 58.000 -0.012 0.000 1.149 33 F CB 0.810 39.805 39.000 -0.008 0.000 1.190 33 F HN 0.783 nan 8.300 nan 0.000 0.533 34 S N 4.912 119.957 115.700 -1.091 0.000 2.643 34 S HA 0.890 5.359 4.470 -0.000 0.000 0.270 34 S C -1.243 172.830 174.600 -0.877 0.000 1.166 34 S CA -1.268 56.506 58.200 -0.711 0.000 0.815 34 S CB 2.665 65.665 63.200 -0.332 0.000 1.139 34 S HN 1.042 nan 8.310 nan 0.000 0.472 35 R N -0.508 119.772 120.500 -0.367 0.000 2.739 35 R HA 0.795 5.134 4.340 -0.000 0.000 0.266 35 R C -1.702 174.589 176.300 -0.014 0.000 1.044 35 R CA -1.060 54.943 56.100 -0.163 0.000 0.885 35 R CB 0.748 31.034 30.300 -0.024 0.000 1.260 35 R HN 1.246 nan 8.270 nan 0.000 0.477 36 A N 1.396 124.229 122.820 0.022 0.000 2.413 36 A HA 0.917 5.237 4.320 -0.000 0.000 0.307 36 A C -1.602 176.041 177.584 0.098 0.000 1.087 36 A CA -0.716 51.299 52.037 -0.037 0.000 0.750 36 A CB 1.259 20.224 19.000 -0.058 0.000 1.296 36 A HN 0.975 nan 8.150 nan 0.000 0.423 37 Y N -2.139 118.164 120.300 0.004 0.000 2.662 37 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 37 Y C -3.426 172.479 175.900 0.009 0.000 1.185 37 Y CA -2.705 55.401 58.100 0.010 0.000 1.074 37 Y CB 0.215 38.686 38.460 0.019 0.000 1.330 37 Y HN 0.418 nan 8.280 nan 0.000 0.458 38 P HA 0.067 nan 4.420 nan 0.000 0.261 38 P C -0.357 177.032 177.300 0.147 0.000 1.183 38 P CA 0.525 63.696 63.100 0.119 0.000 0.761 38 P CB 0.518 32.289 31.700 0.118 0.000 0.785 39 T N 6.672 121.247 114.554 0.035 0.000 2.829 39 T HA 0.094 4.444 4.350 -0.000 0.000 0.293 39 T C -2.014 172.737 174.700 0.086 0.000 0.970 39 T CA -0.611 61.515 62.100 0.043 0.000 1.168 39 T CB -0.601 68.263 68.868 -0.006 0.000 0.911 39 T HN 0.278 nan 8.240 nan 0.000 0.535 40 P HA 0.028 nan 4.420 nan 0.000 0.262 40 P C 0.889 178.222 177.300 0.055 0.000 1.182 40 P CA -0.325 62.830 63.100 0.091 0.000 0.761 40 P CB 0.403 32.163 31.700 0.100 0.000 0.795 41 L N 3.879 125.127 121.223 0.041 0.000 2.089 41 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 41 L C 2.372 179.256 176.870 0.025 0.000 1.079 41 L CA 1.941 56.797 54.840 0.028 0.000 0.758 41 L CB -1.049 41.023 42.059 0.022 0.000 0.891 41 L HN 0.360 nan 8.230 nan 0.000 0.433 42 R N -0.964 119.552 120.500 0.027 0.000 2.096 42 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 42 R C 2.371 178.685 176.300 0.024 0.000 1.127 42 R CA 1.768 57.882 56.100 0.023 0.000 0.968 42 R CB -0.549 29.765 30.300 0.024 0.000 0.861 42 R HN 0.301 nan 8.270 nan 0.000 0.440 43 S N 0.331 116.050 115.700 0.032 0.000 2.355 43 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 43 S C 1.465 176.076 174.600 0.018 0.000 1.031 43 S CA 1.376 59.594 58.200 0.029 0.000 0.993 43 S CB -0.126 63.097 63.200 0.038 0.000 0.859 43 S HN 0.383 nan 8.310 nan 0.000 0.453 44 K N 1.035 121.445 120.400 0.016 0.000 2.362 44 K HA -0.075 4.244 4.320 -0.000 0.000 0.202 44 K C 1.688 178.292 176.600 0.007 0.000 1.045 44 K CA 0.858 57.150 56.287 0.009 0.000 0.936 44 K CB -0.043 32.462 32.500 0.009 0.000 0.747 44 K HN 0.278 nan 8.250 nan 0.000 0.467 45 K N -0.034 120.371 120.400 0.009 0.000 2.361 45 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 45 K C 1.712 178.315 176.600 0.006 0.000 1.039 45 K CA 1.259 57.550 56.287 0.007 0.000 1.001 45 K CB 0.345 32.850 32.500 0.008 0.000 0.795 45 K HN 0.240 nan 8.250 nan 0.000 0.495 46 T N -0.902 113.656 114.554 0.007 0.000 3.107 46 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 46 T C 0.711 175.412 174.700 0.002 0.000 1.096 46 T CA -0.361 61.743 62.100 0.006 0.000 1.012 46 T CB -0.227 68.646 68.868 0.009 0.000 0.977 46 T HN 0.047 nan 8.240 nan 0.000 0.527 47 M N 0.083 119.684 119.600 0.001 0.000 2.259 47 M HA 0.524 5.003 4.480 -0.000 0.000 0.304 47 M C -0.011 176.287 176.300 -0.004 0.000 1.019 47 M CA -0.857 54.441 55.300 -0.003 0.000 0.922 47 M CB 2.162 34.759 32.600 -0.005 0.000 1.600 47 M HN -0.195 nan 8.290 nan 0.000 0.433 48 L N 1.925 123.144 121.223 -0.005 0.000 2.201 48 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 48 L C 0.325 177.191 176.870 -0.007 0.000 1.105 48 L CA 0.657 55.494 54.840 -0.006 0.000 0.775 48 L CB 0.041 42.096 42.059 -0.006 0.000 0.913 48 L HN 0.637 nan 8.230 nan 0.000 0.440 49 V N -0.026 119.882 119.914 -0.010 0.000 2.334 49 V HA 0.231 4.351 4.120 -0.000 0.000 0.281 49 V C -0.129 175.958 176.094 -0.013 0.000 1.016 49 V CA -0.915 61.378 62.300 -0.012 0.000 0.832 49 V CB 1.187 33.001 31.823 -0.015 0.000 0.999 49 V HN 0.055 nan 8.190 nan 0.000 0.439 50 Q N 4.671 124.465 119.800 -0.011 0.000 2.281 50 Q HA 0.271 4.610 4.340 -0.000 0.000 0.267 50 Q C -0.457 175.533 176.000 -0.015 0.000 1.053 50 Q CA 0.135 55.932 55.803 -0.011 0.000 0.905 50 Q CB 1.157 29.891 28.738 -0.007 0.000 1.195 50 Q HN 0.549 nan 8.270 nan 0.000 0.398 51 K N 3.159 123.548 120.400 -0.019 0.000 2.449 51 K HA 0.250 4.570 4.320 -0.000 0.000 0.257 51 K C 0.218 176.801 176.600 -0.028 0.000 0.989 51 K CA -0.625 55.646 56.287 -0.027 0.000 0.916 51 K CB 1.050 33.528 32.500 -0.037 0.000 1.136 51 K HN 0.334 nan 8.250 nan 0.000 0.439 52 N N 0.558 119.245 118.700 -0.023 0.000 2.443 52 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 52 N C 0.360 175.852 175.510 -0.029 0.000 1.037 52 N CA 0.599 53.639 53.050 -0.017 0.000 0.896 52 N CB 0.240 38.721 38.487 -0.009 0.000 0.959 52 N HN 0.227 nan 8.380 nan 0.000 0.442 53 V N -0.013 119.869 119.914 -0.053 0.000 2.680 53 V HA 0.361 4.481 4.120 -0.000 0.000 0.309 53 V C 0.045 176.046 176.094 -0.156 0.000 1.052 53 V CA -0.717 61.527 62.300 -0.093 0.000 0.908 53 V CB 2.229 34.007 31.823 -0.076 0.000 1.001 53 V HN -0.139 nan 8.190 nan 0.000 0.431 54 T N 2.781 117.154 114.554 -0.301 0.000 2.829 54 T HA 0.556 4.905 4.350 -0.000 0.000 0.280 54 T C -0.404 173.995 174.700 -0.502 0.000 0.999 54 T CA -0.388 61.468 62.100 -0.406 0.000 0.983 54 T CB 1.542 70.106 68.868 -0.507 0.000 0.968 54 T HN 0.802 nan 8.240 nan 0.000 0.446 55 S N 3.015 118.548 115.700 -0.278 0.000 2.532 55 S HA 0.513 4.983 4.470 -0.000 0.000 0.299 55 S C -1.034 173.512 174.600 -0.090 0.000 1.105 55 S CA -0.829 57.264 58.200 -0.178 0.000 1.018 55 S CB 0.830 63.981 63.200 -0.082 0.000 1.021 55 S HN 0.664 nan 8.310 nan 0.000 0.483 56 E N 2.461 122.637 120.200 -0.041 0.000 2.183 56 E HA 0.666 5.016 4.350 -0.000 0.000 0.271 56 E C -0.950 175.628 176.600 -0.036 0.000 0.919 56 E CA -0.981 55.428 56.400 0.015 0.000 0.781 56 E CB 1.872 31.639 29.700 0.110 0.000 1.140 56 E HN 0.668 nan 8.360 nan 0.000 0.402 57 S N 1.293 116.954 115.700 -0.065 0.000 2.556 57 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 57 S C -0.704 173.806 174.600 -0.149 0.000 1.135 57 S CA -0.876 57.241 58.200 -0.139 0.000 0.858 57 S CB 2.117 65.188 63.200 -0.215 0.000 1.114 57 S HN 0.388 nan 8.310 nan 0.000 0.468 58 T N 0.480 114.953 114.554 -0.134 0.000 2.907 58 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 58 T C -1.168 173.449 174.700 -0.138 0.000 1.043 58 T CA -0.290 61.734 62.100 -0.127 0.000 1.003 58 T CB 0.776 69.612 68.868 -0.053 0.000 1.084 58 T HN 0.913 nan 8.240 nan 0.000 0.483 59 c N 1.680 120.190 118.600 -0.150 0.000 2.707 59 c HA 0.587 5.157 4.570 -0.000 0.000 0.313 59 c C 0.482 174.534 174.090 -0.063 0.000 1.209 59 c CA -1.114 55.149 56.329 -0.111 0.000 1.635 59 c CB 0.918 43.349 42.510 -0.132 0.000 2.206 59 c HN 1.026 nan 8.230 nan 0.000 0.485 60 c N 4.415 122.999 118.600 -0.025 0.000 2.520 60 c HA 0.595 5.165 4.570 -0.000 0.000 0.369 60 c C 0.324 174.414 174.090 0.001 0.000 1.244 60 c CA 0.230 56.563 56.329 0.007 0.000 1.677 60 c CB -2.372 40.147 42.510 0.015 0.000 2.324 60 c HN 0.778 nan 8.230 nan 0.000 0.557 61 V N 3.900 123.831 119.914 0.028 0.000 3.181 61 V HA 0.932 5.052 4.120 -0.000 0.000 0.308 61 V C -0.067 175.975 176.094 -0.086 0.000 1.214 61 V CA -0.670 61.613 62.300 -0.028 0.000 1.053 61 V CB 1.414 33.225 31.823 -0.020 0.000 1.069 61 V HN 1.038 nan 8.190 nan 0.000 0.441 62 A N 1.047 123.702 122.820 -0.274 0.000 2.347 62 A HA 0.445 4.765 4.320 -0.000 0.000 0.287 62 A C 0.937 178.384 177.584 -0.227 0.000 1.199 62 A CA 0.053 51.861 52.037 -0.382 0.000 0.851 62 A CB 0.250 18.774 19.000 -0.793 0.000 1.118 62 A HN 1.020 nan 8.150 nan 0.000 0.525 63 K N 1.592 121.771 120.400 -0.369 0.000 2.217 63 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 63 K C 0.265 176.785 176.600 -0.133 0.000 1.051 63 K CA 1.411 57.417 56.287 -0.469 0.000 0.952 63 K CB -0.012 32.048 32.500 -0.733 0.000 0.736 63 K HN 0.865 nan 8.250 nan 0.000 0.453 64 S N -1.037 114.642 115.700 -0.036 0.000 2.535 64 S HA 0.432 4.902 4.470 -0.000 0.000 0.272 64 S C -1.134 173.563 174.600 0.161 0.000 1.149 64 S CA -1.101 57.118 58.200 0.032 0.000 0.888 64 S CB 1.005 64.186 63.200 -0.031 0.000 1.110 64 S HN 0.268 nan 8.310 nan 0.000 0.463 65 Y N -0.496 119.810 120.300 0.010 0.000 2.670 65 Y HA 0.765 5.315 4.550 -0.001 0.000 0.334 65 Y C -1.498 174.427 175.900 0.042 0.000 1.185 65 Y CA -1.184 56.954 58.100 0.063 0.000 1.053 65 Y CB 0.830 39.379 38.460 0.147 0.000 1.298 65 Y HN 0.666 nan 8.280 nan 0.000 0.459 66 N N 1.185 119.988 118.700 0.170 0.000 2.284 66 N HA 0.389 5.128 4.740 -0.000 0.000 0.300 66 N C -1.511 174.098 175.510 0.166 0.000 1.047 66 N CA -0.965 52.125 53.050 0.067 0.000 0.821 66 N CB 2.462 40.973 38.487 0.039 0.000 1.337 66 N HN 0.637 nan 8.380 nan 0.000 0.482 67 R N 1.033 121.604 120.500 0.118 0.000 2.391 67 R HA 0.293 4.633 4.340 -0.000 0.000 0.310 67 R C 0.186 176.521 176.300 0.058 0.000 1.174 67 R CA -0.583 55.591 56.100 0.123 0.000 1.118 67 R CB 0.358 30.736 30.300 0.130 0.000 1.134 67 R HN 0.343 nan 8.270 nan 0.000 0.524 68 V N -0.780 119.158 119.914 0.040 0.000 2.850 68 V HA 0.582 4.702 4.120 -0.000 0.000 0.315 68 V C 0.177 176.287 176.094 0.027 0.000 1.064 68 V CA -0.663 61.654 62.300 0.029 0.000 0.979 68 V CB 2.071 33.910 31.823 0.027 0.000 1.039 68 V HN 0.407 nan 8.190 nan 0.000 0.452 69 T N 2.926 117.502 114.554 0.037 0.000 2.829 69 T HA 0.715 5.064 4.350 -0.000 0.000 0.282 69 T C -0.156 174.591 174.700 0.079 0.000 0.990 69 T CA -0.257 61.876 62.100 0.054 0.000 1.028 69 T CB 1.326 70.217 68.868 0.038 0.000 0.951 69 T HN 1.274 nan 8.240 nan 0.000 0.460 70 V N 1.208 121.206 119.914 0.140 0.000 3.074 70 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 70 V C 1.374 177.600 176.094 0.220 0.000 1.117 70 V CA -1.287 61.126 62.300 0.190 0.000 1.014 70 V CB 1.395 33.377 31.823 0.266 0.000 1.057 70 V HN 0.885 nan 8.190 nan 0.000 0.438 71 M N 1.703 121.415 119.600 0.186 0.000 5.905 71 M HA -0.335 4.144 4.480 -0.000 0.000 0.326 71 M C 1.691 178.010 176.300 0.030 0.000 0.705 71 M CA 3.080 58.464 55.300 0.140 0.000 0.949 71 M CB -1.274 31.443 32.600 0.194 0.000 1.421 71 M HN 1.145 nan 8.290 nan 0.000 0.862 72 G N -0.918 107.885 108.800 0.005 0.000 3.028 72 G HA2 0.291 4.251 3.960 -0.000 0.000 0.205 72 G HA3 0.291 4.251 3.960 -0.000 0.000 0.205 72 G C 0.835 175.204 174.900 -0.886 0.000 1.182 72 G CA 0.821 45.631 45.100 -0.484 0.000 0.860 72 G HN 1.206 nan 8.290 nan 0.000 0.507 73 G N -0.873 107.627 108.800 -0.500 0.000 2.160 73 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 73 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 73 G C 0.068 174.761 174.900 -0.344 0.000 1.022 73 G CA -0.063 44.832 45.100 -0.343 0.000 0.741 73 G HN 0.451 nan 8.290 nan 0.000 0.508 74 F N 0.134 120.122 119.950 0.064 0.000 2.394 74 F HA 0.615 5.141 4.527 -0.000 0.000 0.340 74 F C 0.755 176.558 175.800 0.005 0.000 1.105 74 F CA -0.998 57.033 58.000 0.052 0.000 1.124 74 F CB 1.260 40.333 39.000 0.121 0.000 1.145 74 F HN -0.014 nan 8.300 nan 0.000 0.505 75 K N 3.094 123.585 120.400 0.151 0.000 2.201 75 K HA 0.660 4.980 4.320 -0.000 0.000 0.278 75 K C -0.970 175.621 176.600 -0.016 0.000 1.027 75 K CA -0.571 55.752 56.287 0.059 0.000 0.909 75 K CB 1.024 33.550 32.500 0.043 0.000 1.062 75 K HN 0.652 nan 8.250 nan 0.000 0.465 76 V N 0.012 119.879 119.914 -0.079 0.000 3.130 76 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 76 V C -1.041 174.981 176.094 -0.120 0.000 1.158 76 V CA -1.133 61.041 62.300 -0.209 0.000 1.029 76 V CB 1.831 33.359 31.823 -0.492 0.000 1.057 76 V HN 0.767 nan 8.190 nan 0.000 0.436 77 E N 1.736 121.841 120.200 -0.160 0.000 2.197 77 E HA 0.381 4.730 4.350 -0.000 0.000 0.281 77 E C -1.055 175.466 176.600 -0.132 0.000 0.995 77 E CA -0.479 55.891 56.400 -0.050 0.000 0.808 77 E CB 1.359 30.980 29.700 -0.132 0.000 1.093 77 E HN 0.668 nan 8.360 nan 0.000 0.394 78 N N 2.502 121.218 118.700 0.025 0.000 2.589 78 N HA 0.068 4.808 4.740 -0.000 0.000 0.232 78 N C -1.239 174.348 175.510 0.128 0.000 1.015 78 N CA -0.295 52.749 53.050 -0.010 0.000 0.931 78 N CB 0.180 38.680 38.487 0.022 0.000 1.150 78 N HN 0.440 nan 8.380 nan 0.000 0.512 79 H N 0.788 119.895 119.070 0.060 0.000 2.928 79 H HA 0.043 4.599 4.556 -0.000 0.000 0.338 79 H C 0.849 176.210 175.328 0.055 0.000 1.047 79 H CA 0.152 56.243 56.048 0.073 0.000 1.435 79 H CB 0.905 30.681 29.762 0.023 0.000 1.428 79 H HN 0.561 nan 8.280 nan 0.000 0.590 80 T N -0.057 114.606 114.554 0.182 0.000 2.969 80 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 80 T C 0.595 175.322 174.700 0.045 0.000 1.021 80 T CA 0.030 62.183 62.100 0.089 0.000 1.003 80 T CB 0.748 69.650 68.868 0.057 0.000 1.040 80 T HN 0.620 nan 8.240 nan 0.000 0.492 81 A N 0.253 123.084 122.820 0.020 0.000 2.488 81 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 81 A C -0.704 176.817 177.584 -0.104 0.000 1.044 81 A CA -0.845 51.167 52.037 -0.041 0.000 0.693 81 A CB 1.014 19.971 19.000 -0.072 0.000 1.272 81 A HN 0.394 nan 8.150 nan 0.000 0.402 82 c N 1.576 120.129 118.600 -0.078 0.000 2.486 82 c HA 1.029 5.599 4.570 -0.000 0.000 0.348 82 c C -0.121 173.951 174.090 -0.029 0.000 1.203 82 c CA -0.156 56.128 56.329 -0.075 0.000 1.911 82 c CB 0.936 43.447 42.510 0.002 0.000 2.340 82 c HN 1.088 nan 8.230 nan 0.000 0.511 83 H N -2.290 116.765 119.070 -0.026 0.000 3.024 83 H HA 0.391 4.947 4.556 -0.000 0.000 0.324 83 H C -1.662 173.649 175.328 -0.029 0.000 1.347 83 H CA -0.903 55.133 56.048 -0.019 0.000 1.182 83 H CB 0.122 29.876 29.762 -0.014 0.000 1.889 83 H HN 0.555 nan 8.280 nan 0.000 0.528 84 c N 2.324 120.960 118.600 0.060 0.000 2.464 84 c HA 0.568 5.138 4.570 -0.000 0.000 0.370 84 c C 0.756 174.718 174.090 -0.213 0.000 1.267 84 c CA 0.434 56.737 56.329 -0.044 0.000 1.781 84 c CB -0.094 42.410 42.510 -0.011 0.000 2.431 84 c HN 0.685 nan 8.230 nan 0.000 0.556 85 S N 2.029 117.582 115.700 -0.245 0.000 2.998 85 S HA 0.525 4.995 4.470 -0.000 0.000 0.321 85 S C -0.314 174.134 174.600 -0.252 0.000 1.171 85 S CA -0.306 57.694 58.200 -0.335 0.000 0.882 85 S CB 0.946 63.820 63.200 -0.542 0.000 1.301 85 S HN 0.656 nan 8.310 nan 0.000 0.629 86 T N 2.032 116.424 114.554 -0.270 0.000 2.928 86 T HA 0.235 4.584 4.350 -0.000 0.000 0.305 86 T C -0.043 174.361 174.700 -0.493 0.000 1.035 86 T CA 0.099 62.018 62.100 -0.302 0.000 1.145 86 T CB -0.769 67.976 68.868 -0.206 0.000 0.963 86 T HN 0.606 nan 8.240 nan 0.000 0.545 87 c N 3.891 122.251 118.600 -0.399 0.000 2.452 87 c HA 0.322 4.892 4.570 -0.000 0.000 0.379 87 c C 0.824 174.809 174.090 -0.175 0.000 1.275 87 c CA -0.663 55.429 56.329 -0.395 0.000 2.056 87 c CB -0.879 41.201 42.510 -0.717 0.000 2.506 87 c HN 0.891 nan 8.230 nan 0.000 0.560 88 Y N -0.795 119.436 120.300 -0.115 0.000 2.426 88 Y HA 0.233 4.782 4.550 -0.001 0.000 0.249 88 Y C 0.422 176.003 175.900 -0.532 0.000 1.103 88 Y CA -0.287 57.562 58.100 -0.417 0.000 1.256 88 Y CB -0.334 37.643 38.460 -0.805 0.000 1.208 88 Y HN 0.710 nan 8.280 nan 0.000 0.519 89 Y N 0.476 120.965 120.300 0.316 0.000 2.517 89 Y HA 0.308 4.857 4.550 -0.000 0.000 0.330 89 Y C 0.907 176.915 175.900 0.180 0.000 0.917 89 Y CA -0.875 57.334 58.100 0.182 0.000 1.131 89 Y CB -0.343 38.186 38.460 0.116 0.000 1.175 89 Y HN 0.200 nan 8.280 nan 0.000 0.620 90 H N -2.211 116.916 119.070 0.096 0.000 3.233 90 H HA 0.413 4.969 4.556 -0.000 0.000 0.263 90 H C -0.172 175.172 175.328 0.027 0.000 1.168 90 H CA -0.435 55.646 56.048 0.054 0.000 1.159 90 H CB 0.463 30.240 29.762 0.024 0.000 1.593 90 H HN 0.161 nan 8.280 nan 0.000 0.580 91 K N 1.582 121.773 120.400 -0.349 0.000 2.098 91 K HA 0.282 4.601 4.320 -0.000 0.000 0.244 91 K C 0.358 176.883 176.600 -0.125 0.000 1.014 91 K CA -0.280 55.819 56.287 -0.313 0.000 0.917 91 K CB 1.276 33.585 32.500 -0.319 0.000 1.072 91 K HN 0.130 nan 8.250 nan 0.000 0.477 92 S N 0.000 115.639 115.700 -0.102 0.000 2.498 92 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 92 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 92 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517