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 2cii_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.179 176.117 0.103 0.000 1.063 1 I CA 0.000 61.310 61.300 0.017 0.000 1.566 1 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 2 Q N 4.441 124.312 119.800 0.118 0.000 2.275 2 Q HA 0.507 4.848 4.340 0.001 0.000 0.266 2 Q C -1.490 174.616 176.000 0.177 0.000 1.002 2 Q CA -0.788 55.133 55.803 0.197 0.000 0.761 2 Q CB 2.605 31.446 28.738 0.172 0.000 1.255 2 Q HN 0.396 nan 8.270 nan 0.000 0.446 3 R N 1.536 122.170 120.500 0.222 0.000 2.360 3 R HA 0.375 4.716 4.340 0.001 0.000 0.318 3 R C -0.548 175.799 176.300 0.079 0.000 0.950 3 R CA -0.507 55.681 56.100 0.147 0.000 0.837 3 R CB 1.633 32.027 30.300 0.156 0.000 1.165 3 R HN 0.450 nan 8.270 nan 0.000 0.458 4 T N 5.536 120.115 114.554 0.042 0.000 2.946 4 T HA 0.074 4.425 4.350 0.001 0.000 0.311 4 T C -1.886 172.789 174.700 -0.042 0.000 1.063 4 T CA -0.620 61.460 62.100 -0.034 0.000 1.139 4 T CB 0.394 69.270 68.868 0.014 0.000 0.994 4 T HN 0.357 nan 8.240 nan 0.000 0.547 5 P HA 0.258 nan 4.420 nan 0.000 0.275 5 P C -0.744 176.549 177.300 -0.011 0.000 1.228 5 P CA -0.531 62.532 63.100 -0.062 0.000 0.786 5 P CB 0.812 32.329 31.700 -0.305 0.000 0.927 6 K N 2.567 122.992 120.400 0.042 0.000 2.183 6 K HA 0.497 4.818 4.320 0.001 0.000 0.274 6 K C -0.152 176.471 176.600 0.039 0.000 1.009 6 K CA -0.672 55.643 56.287 0.046 0.000 0.888 6 K CB 0.834 33.376 32.500 0.070 0.000 1.078 6 K HN 0.390 nan 8.250 nan 0.000 0.459 7 I N 2.440 123.044 120.570 0.057 0.000 2.509 7 I HA 0.325 4.495 4.170 0.001 0.000 0.293 7 I C -0.426 175.783 176.117 0.152 0.000 1.020 7 I CA -0.660 60.690 61.300 0.084 0.000 1.088 7 I CB 1.582 39.609 38.000 0.045 0.000 1.267 7 I HN 0.586 nan 8.210 nan 0.000 0.430 8 Q N 4.150 124.099 119.800 0.248 0.000 2.285 8 Q HA 0.590 4.930 4.340 0.001 0.000 0.269 8 Q C -1.415 174.865 176.000 0.466 0.000 1.030 8 Q CA -0.626 55.364 55.803 0.312 0.000 0.788 8 Q CB 3.500 32.407 28.738 0.282 0.000 1.266 8 Q HN 0.459 nan 8.270 nan 0.000 0.438 9 V N 3.663 123.837 119.914 0.433 0.000 2.459 9 V HA 0.687 4.808 4.120 0.001 0.000 0.295 9 V C -0.799 175.671 176.094 0.626 0.000 1.029 9 V CA -0.622 61.920 62.300 0.403 0.000 0.874 9 V CB 0.391 32.398 31.823 0.307 0.000 0.985 9 V HN 0.784 nan 8.190 nan 0.000 0.438 10 Y N 1.392 121.800 120.300 0.181 0.000 2.779 10 Y HA 0.732 5.282 4.550 -0.000 0.000 0.340 10 Y C -0.441 175.497 175.900 0.064 0.000 1.252 10 Y CA -1.112 57.156 58.100 0.281 0.000 1.072 10 Y CB 1.158 39.754 38.460 0.227 0.000 1.343 10 Y HN 0.558 nan 8.280 nan 0.000 0.450 11 S N 0.809 116.687 115.700 0.297 0.000 2.509 11 S HA 0.421 4.892 4.470 0.001 0.000 0.297 11 S C 0.657 175.346 174.600 0.148 0.000 1.118 11 S CA -0.575 57.695 58.200 0.116 0.000 1.074 11 S CB 2.173 65.566 63.200 0.321 0.000 1.038 11 S HN 1.022 nan 8.310 nan 0.000 0.498 12 R N 1.031 121.537 120.500 0.010 0.000 2.094 12 R HA -0.128 4.212 4.340 0.001 0.000 0.239 12 R C 0.150 176.325 176.300 -0.208 0.000 1.137 12 R CA 1.579 57.590 56.100 -0.149 0.000 0.943 12 R CB -0.231 29.879 30.300 -0.316 0.000 0.850 12 R HN 0.784 nan 8.270 nan 0.000 0.433 13 H N -0.545 118.629 119.070 0.174 0.000 2.616 13 H HA 0.309 4.867 4.556 0.003 0.000 0.353 13 H C -2.301 173.131 175.328 0.172 0.000 1.170 13 H CA -2.823 53.310 56.048 0.142 0.000 1.212 13 H CB 1.248 31.074 29.762 0.106 0.000 1.653 13 H HN 0.142 nan 8.280 nan 0.000 0.537 14 P HA 0.048 nan 4.420 nan 0.000 0.261 14 P C -0.123 177.313 177.300 0.227 0.000 1.203 14 P CA -0.092 63.143 63.100 0.225 0.000 0.767 14 P CB 0.016 31.808 31.700 0.153 0.000 0.785 15 A N 3.834 126.831 122.820 0.295 0.000 2.583 15 A HA 0.053 4.374 4.320 0.001 0.000 0.231 15 A C 0.450 178.128 177.584 0.156 0.000 1.065 15 A CA 0.497 52.704 52.037 0.283 0.000 0.760 15 A CB -0.314 19.005 19.000 0.531 0.000 1.001 15 A HN 0.671 nan 8.150 nan 0.000 0.509 16 E N 1.540 121.796 120.200 0.093 0.000 2.428 16 E HA 0.140 4.491 4.350 0.001 0.000 0.307 16 E C -1.215 175.393 176.600 0.013 0.000 0.902 16 E CA -0.744 55.685 56.400 0.049 0.000 0.799 16 E CB 0.493 30.211 29.700 0.031 0.000 1.351 16 E HN 0.722 nan 8.360 nan 0.000 0.392 17 N N 2.586 121.304 118.700 0.031 0.000 2.292 17 N HA 0.046 4.787 4.740 0.001 0.000 0.258 17 N C 1.102 176.605 175.510 -0.011 0.000 1.261 17 N CA 2.007 55.067 53.050 0.018 0.000 0.845 17 N CB 0.940 39.449 38.487 0.036 0.000 1.064 17 N HN 0.948 nan 8.380 nan 0.000 0.471 18 G N 0.567 109.348 108.800 -0.032 0.000 2.234 18 G HA2 -0.277 3.683 3.960 0.001 0.000 0.260 18 G HA3 -0.277 3.683 3.960 0.001 0.000 0.260 18 G C 0.240 175.102 174.900 -0.063 0.000 0.987 18 G CA 0.292 45.368 45.100 -0.039 0.000 0.625 18 G HN 0.567 nan 8.290 nan 0.000 0.532 19 K N 1.564 121.917 120.400 -0.078 0.000 2.234 19 K HA 0.568 4.889 4.320 0.001 0.000 0.277 19 K C 0.393 176.903 176.600 -0.150 0.000 1.038 19 K CA -0.087 56.149 56.287 -0.085 0.000 0.888 19 K CB 1.165 33.633 32.500 -0.052 0.000 1.091 19 K HN 0.172 nan 8.250 nan 0.000 0.467 20 S N 3.958 119.573 115.700 -0.142 0.000 2.563 20 S HA 0.023 4.494 4.470 0.001 0.000 0.294 20 S C 0.149 174.639 174.600 -0.183 0.000 1.279 20 S CA 0.220 58.301 58.200 -0.198 0.000 1.069 20 S CB 0.005 63.119 63.200 -0.143 0.000 0.828 20 S HN 0.721 nan 8.310 nan 0.000 0.497 21 N N 2.108 120.623 118.700 -0.309 0.000 3.513 21 N HA 0.566 5.306 4.740 0.001 0.000 0.351 21 N C -1.938 173.482 175.510 -0.150 0.000 1.624 21 N CA -0.490 52.484 53.050 -0.128 0.000 0.712 21 N CB 0.833 39.203 38.487 -0.195 0.000 2.106 21 N HN 0.525 nan 8.380 nan 0.000 0.649 22 F N 0.858 120.920 119.950 0.187 0.000 2.574 22 F HA 0.431 4.958 4.527 -0.000 0.000 0.313 22 F C -0.572 175.231 175.800 0.006 0.000 1.130 22 F CA -0.682 57.403 58.000 0.142 0.000 0.936 22 F CB 1.515 40.508 39.000 -0.013 0.000 1.219 22 F HN 0.184 nan 8.300 nan 0.000 0.445 23 L N 5.586 126.717 121.223 -0.153 0.000 2.257 23 L HA 0.537 4.878 4.340 0.001 0.000 0.290 23 L C -0.878 175.773 176.870 -0.364 0.000 1.044 23 L CA -0.191 54.226 54.840 -0.705 0.000 0.810 23 L CB 0.212 41.407 42.059 -1.440 0.000 1.193 23 L HN 0.430 nan 8.230 nan 0.000 0.425 24 N N 3.772 122.185 118.700 -0.478 0.000 2.417 24 N HA 0.443 5.184 4.740 0.001 0.000 0.300 24 N C -1.349 173.949 175.510 -0.354 0.000 1.102 24 N CA -0.329 52.449 53.050 -0.453 0.000 0.886 24 N CB 1.905 39.824 38.487 -0.946 0.000 1.203 24 N HN 0.617 nan 8.380 nan 0.000 0.496 25 c N 3.196 121.781 118.600 -0.024 0.000 2.407 25 c HA 0.375 4.946 4.570 0.001 0.000 0.328 25 c C -1.137 173.157 174.090 0.340 0.000 1.137 25 c CA -0.780 55.632 56.329 0.139 0.000 1.390 25 c CB -1.232 41.327 42.510 0.080 0.000 1.989 25 c HN 0.695 nan 8.230 nan 0.000 0.432 26 Y N 5.970 126.453 120.300 0.306 0.000 2.454 26 Y HA 0.612 5.163 4.550 0.002 0.000 0.345 26 Y C -0.344 175.718 175.900 0.269 0.000 0.970 26 Y CA -0.298 58.004 58.100 0.337 0.000 1.204 26 Y CB 0.846 39.550 38.460 0.407 0.000 1.122 26 Y HN 0.523 nan 8.280 nan 0.000 0.514 27 V N 6.628 126.546 119.914 0.006 0.000 2.427 27 V HA 0.651 4.772 4.120 0.001 0.000 0.286 27 V C -0.270 175.792 176.094 -0.053 0.000 1.034 27 V CA -0.020 62.246 62.300 -0.057 0.000 0.893 27 V CB 1.052 32.810 31.823 -0.107 0.000 0.982 27 V HN 0.870 nan 8.190 nan 0.000 0.452 28 S N 2.366 118.081 115.700 0.026 0.000 2.688 28 S HA 0.752 5.223 4.470 0.001 0.000 0.275 28 S C 0.541 175.310 174.600 0.282 0.000 1.175 28 S CA 0.046 58.343 58.200 0.162 0.000 0.818 28 S CB 1.430 64.476 63.200 -0.258 0.000 1.157 28 S HN 2.189 nan 8.310 nan 0.000 0.482 29 G N 0.380 109.296 108.800 0.193 0.000 2.203 29 G HA2 -0.195 3.765 3.960 0.001 0.000 0.263 29 G HA3 -0.195 3.765 3.960 0.001 0.000 0.263 29 G C -0.196 174.822 174.900 0.197 0.000 1.012 29 G CA 0.856 46.044 45.100 0.146 0.000 0.749 29 G HN 1.690 nan 8.290 nan 0.000 0.512 30 F N -1.402 118.602 119.950 0.089 0.000 2.440 30 F HA 0.915 5.443 4.527 0.001 0.000 0.328 30 F C -0.008 175.962 175.800 0.283 0.000 1.070 30 F CA -2.218 55.807 58.000 0.043 0.000 1.011 30 F CB 1.330 40.217 39.000 -0.189 0.000 1.226 30 F HN 0.197 nan 8.300 nan 0.000 0.491 31 H N 0.781 120.055 119.070 0.340 0.000 3.151 31 H HA 0.330 4.887 4.556 0.001 0.000 0.333 31 H C -2.907 172.690 175.328 0.448 0.000 1.093 31 H CA -1.334 54.944 56.048 0.384 0.000 1.342 31 H CB 2.530 32.405 29.762 0.189 0.000 1.983 31 H HN 0.518 nan 8.280 nan 0.000 0.503 32 P HA 0.018 nan 4.420 nan 0.000 0.282 32 P C 0.364 177.753 177.300 0.148 0.000 1.286 32 P CA -0.065 63.125 63.100 0.149 0.000 0.777 32 P CB 0.795 32.549 31.700 0.090 0.000 1.184 33 S N -2.644 112.895 115.700 -0.269 0.000 2.496 33 S HA 0.001 4.471 4.470 0.001 0.000 0.224 33 S C 0.403 175.000 174.600 -0.006 0.000 0.996 33 S CA 0.139 58.106 58.200 -0.388 0.000 0.927 33 S CB -0.823 61.608 63.200 -1.280 0.000 0.774 33 S HN 0.307 nan 8.310 nan 0.000 0.524 34 D N 1.684 122.060 120.400 -0.040 0.000 2.401 34 D HA 0.484 5.125 4.640 0.001 0.000 0.254 34 D C -0.555 175.746 176.300 0.002 0.000 1.192 34 D CA 0.475 54.449 54.000 -0.043 0.000 0.885 34 D CB 0.616 41.363 40.800 -0.088 0.000 1.147 34 D HN 0.379 nan 8.370 nan 0.000 0.478 35 I N 1.062 121.624 120.570 -0.012 0.000 2.775 35 I HA 0.187 4.358 4.170 0.001 0.000 0.295 35 I C -1.102 174.941 176.117 -0.124 0.000 1.287 35 I CA -0.694 60.558 61.300 -0.079 0.000 1.029 35 I CB 2.040 39.890 38.000 -0.249 0.000 1.282 35 I HN 0.100 nan 8.210 nan 0.000 0.426 36 E N 5.429 125.537 120.200 -0.153 0.000 2.166 36 E HA 0.637 4.988 4.350 0.001 0.000 0.275 36 E C -1.739 174.699 176.600 -0.271 0.000 0.941 36 E CA -0.630 55.670 56.400 -0.167 0.000 0.784 36 E CB 2.171 31.800 29.700 -0.118 0.000 1.115 36 E HN 0.355 nan 8.360 nan 0.000 0.399 37 V N 4.589 124.269 119.914 -0.391 0.000 2.733 37 V HA 0.362 4.483 4.120 0.001 0.000 0.306 37 V C -0.794 175.000 176.094 -0.501 0.000 1.084 37 V CA -0.883 61.051 62.300 -0.610 0.000 0.905 37 V CB 2.131 33.156 31.823 -1.330 0.000 1.010 37 V HN 0.680 nan 8.190 nan 0.000 0.424 38 D N 3.492 123.701 120.400 -0.319 0.000 2.547 38 D HA 0.636 5.277 4.640 0.001 0.000 0.231 38 D C -0.971 175.249 176.300 -0.133 0.000 1.099 38 D CA -0.402 53.491 54.000 -0.178 0.000 0.901 38 D CB 3.085 43.823 40.800 -0.104 0.000 1.478 38 D HN 0.267 nan 8.370 nan 0.000 0.471 39 L N 1.088 122.270 121.223 -0.069 0.000 2.334 39 L HA 0.526 4.867 4.340 0.001 0.000 0.276 39 L C -0.470 176.397 176.870 -0.004 0.000 1.014 39 L CA -0.769 54.046 54.840 -0.042 0.000 0.815 39 L CB 1.519 43.550 42.059 -0.048 0.000 1.268 39 L HN 0.106 nan 8.230 nan 0.000 0.428 40 L N 3.000 124.239 121.223 0.026 0.000 2.346 40 L HA 0.555 4.895 4.340 0.001 0.000 0.274 40 L C -0.441 176.458 176.870 0.048 0.000 1.007 40 L CA -0.714 54.143 54.840 0.027 0.000 0.818 40 L CB 2.152 44.214 42.059 0.006 0.000 1.284 40 L HN 0.510 nan 8.230 nan 0.000 0.424 41 K N 3.096 123.482 120.400 -0.025 0.000 2.450 41 K HA 0.269 4.590 4.320 0.001 0.000 0.257 41 K C -0.499 175.994 176.600 -0.178 0.000 0.953 41 K CA -0.519 55.650 56.287 -0.197 0.000 0.844 41 K CB 0.709 33.181 32.500 -0.046 0.000 1.103 41 K HN 0.612 nan 8.250 nan 0.000 0.429 42 N N 3.316 121.871 118.700 -0.242 0.000 2.705 42 N HA -0.221 4.520 4.740 0.001 0.000 0.255 42 N C 0.528 175.995 175.510 -0.071 0.000 1.008 42 N CA 1.480 54.451 53.050 -0.132 0.000 0.742 42 N CB -1.107 37.314 38.487 -0.110 0.000 0.906 42 N HN 1.124 nan 8.380 nan 0.000 0.541 43 G N -1.342 107.425 108.800 -0.055 0.000 2.189 43 G HA2 -0.361 3.600 3.960 0.001 0.000 0.267 43 G HA3 -0.361 3.600 3.960 0.001 0.000 0.267 43 G C 0.014 174.899 174.900 -0.025 0.000 0.975 43 G CA 1.040 46.123 45.100 -0.029 0.000 0.644 43 G HN 0.573 nan 8.290 nan 0.000 0.537 44 E N -0.353 119.829 120.200 -0.029 0.000 2.207 44 E HA 0.641 4.992 4.350 0.001 0.000 0.270 44 E C 0.499 177.093 176.600 -0.010 0.000 0.927 44 E CA -1.038 55.352 56.400 -0.018 0.000 0.799 44 E CB 0.692 30.382 29.700 -0.017 0.000 1.172 44 E HN 0.361 nan 8.360 nan 0.000 0.404 45 R N 3.278 123.772 120.500 -0.009 0.000 2.537 45 R HA 0.174 4.515 4.340 0.001 0.000 0.280 45 R C -0.387 175.916 176.300 0.005 0.000 1.058 45 R CA -0.038 56.058 56.100 -0.006 0.000 1.057 45 R CB 0.252 30.545 30.300 -0.011 0.000 0.973 45 R HN 0.541 nan 8.270 nan 0.000 0.438 46 I N 4.697 125.274 120.570 0.012 0.000 2.325 46 I HA 0.112 4.283 4.170 0.001 0.000 0.291 46 I C 0.427 176.553 176.117 0.015 0.000 1.019 46 I CA -0.602 60.712 61.300 0.022 0.000 1.302 46 I CB 1.397 39.417 38.000 0.033 0.000 1.401 46 I HN 0.539 nan 8.210 nan 0.000 0.485 47 E N 6.427 126.636 120.200 0.015 0.000 2.409 47 E HA 0.047 4.398 4.350 0.001 0.000 0.257 47 E C 0.069 176.675 176.600 0.010 0.000 1.150 47 E CA -0.248 56.159 56.400 0.012 0.000 0.942 47 E CB 0.310 30.016 29.700 0.011 0.000 0.979 47 E HN 0.277 nan 8.360 nan 0.000 0.447 48 K N -0.719 119.685 120.400 0.006 0.000 3.490 48 K HA -0.145 4.175 4.320 0.001 0.000 0.273 48 K C -0.777 175.811 176.600 -0.020 0.000 0.916 48 K CA 0.309 56.593 56.287 -0.005 0.000 0.718 48 K CB -2.190 30.308 32.500 -0.004 0.000 1.477 48 K HN 0.234 nan 8.250 nan 0.000 0.452 49 V N 1.549 121.456 119.914 -0.011 0.000 2.383 49 V HA 0.120 4.240 4.120 0.001 0.000 0.275 49 V C 1.130 177.152 176.094 -0.119 0.000 1.036 49 V CA -0.478 61.798 62.300 -0.039 0.000 0.889 49 V CB 1.450 33.297 31.823 0.039 0.000 0.985 49 V HN 0.265 nan 8.190 nan 0.000 0.459 50 E N 3.550 123.533 120.200 -0.361 0.000 2.345 50 E HA 0.554 4.905 4.350 0.001 0.000 0.259 50 E C -0.895 175.225 176.600 -0.801 0.000 1.117 50 E CA -0.382 55.657 56.400 -0.602 0.000 0.913 50 E CB 1.398 30.669 29.700 -0.715 0.000 1.057 50 E HN 0.960 nan 8.360 nan 0.000 0.432 51 H N -2.836 115.854 119.070 -0.632 0.000 3.014 51 H HA 0.360 4.917 4.556 0.001 0.000 0.337 51 H C -1.047 174.158 175.328 -0.205 0.000 1.320 51 H CA -0.853 54.843 56.048 -0.587 0.000 1.128 51 H CB 0.344 29.322 29.762 -1.306 0.000 1.862 51 H HN 0.227 nan 8.280 nan 0.000 0.536 52 S N 0.524 116.301 115.700 0.129 0.000 2.596 52 S HA 0.084 4.555 4.470 0.001 0.000 0.260 52 S C -0.363 174.327 174.600 0.150 0.000 1.336 52 S CA -0.359 57.927 58.200 0.144 0.000 0.993 52 S CB 0.086 63.395 63.200 0.182 0.000 0.923 52 S HN 0.587 nan 8.310 nan 0.000 0.567 53 D N 1.242 121.687 120.400 0.074 0.000 2.302 53 D HA 0.191 4.831 4.640 0.001 0.000 0.248 53 D C 0.131 176.449 176.300 0.030 0.000 1.094 53 D CA -0.495 53.537 54.000 0.054 0.000 0.897 53 D CB 0.631 41.442 40.800 0.019 0.000 1.200 53 D HN 0.193 nan 8.370 nan 0.000 0.429 54 L N 1.907 123.150 121.223 0.033 0.000 2.543 54 L HA 0.003 4.343 4.340 0.001 0.000 0.285 54 L C -0.195 176.654 176.870 -0.035 0.000 1.236 54 L CA 0.918 55.760 54.840 0.003 0.000 0.871 54 L CB 0.036 42.089 42.059 -0.010 0.000 1.121 54 L HN 0.319 nan 8.230 nan 0.000 0.501 55 S N 3.314 118.934 115.700 -0.133 0.000 2.688 55 S HA 0.827 5.298 4.470 0.001 0.000 0.275 55 S C -1.115 173.404 174.600 -0.136 0.000 1.175 55 S CA -0.200 57.828 58.200 -0.287 0.000 0.818 55 S CB 1.642 64.397 63.200 -0.741 0.000 1.157 55 S HN 0.646 nan 8.310 nan 0.000 0.482 56 F N -1.269 118.564 119.950 -0.196 0.000 2.686 56 F HA 0.872 5.400 4.527 0.001 0.000 0.311 56 F C -0.548 175.319 175.800 0.111 0.000 1.128 56 F CA -0.814 57.116 58.000 -0.117 0.000 0.946 56 F CB 0.844 39.577 39.000 -0.446 0.000 1.336 56 F HN 0.446 nan 8.300 nan 0.000 0.457 57 S N 0.641 116.567 115.700 0.376 0.000 2.758 57 S HA 0.362 4.833 4.470 0.001 0.000 0.292 57 S C 0.851 175.469 174.600 0.030 0.000 1.131 57 S CA -0.909 57.393 58.200 0.169 0.000 0.997 57 S CB 1.575 64.836 63.200 0.101 0.000 1.111 57 S HN 0.720 nan 8.310 nan 0.000 0.552 58 K N 1.211 121.542 120.400 -0.115 0.000 2.059 58 K HA -0.190 4.130 4.320 0.001 0.000 0.212 58 K C 1.178 177.485 176.600 -0.489 0.000 1.050 58 K CA 1.923 58.039 56.287 -0.286 0.000 0.927 58 K CB -0.411 31.968 32.500 -0.200 0.000 0.714 58 K HN 0.664 nan 8.250 nan 0.000 0.447 59 D N -1.270 118.966 120.400 -0.274 0.000 2.371 59 D HA -0.172 4.469 4.640 0.001 0.000 0.234 59 D C -0.016 176.200 176.300 -0.140 0.000 1.049 59 D CA 0.295 54.159 54.000 -0.226 0.000 0.907 59 D CB -0.502 40.262 40.800 -0.061 0.000 0.891 59 D HN 0.496 nan 8.370 nan 0.000 0.531 60 W N -0.205 121.063 121.300 -0.053 0.000 1.440 60 W HA -0.289 4.372 4.660 0.002 0.000 0.242 60 W C 0.398 176.689 176.519 -0.381 0.000 0.991 60 W CA 0.464 57.635 57.345 -0.291 0.000 0.407 60 W CB -2.418 26.809 29.460 -0.387 0.000 1.999 60 W HN 0.190 nan 8.180 nan 0.000 1.219 61 S N 0.789 116.488 115.700 -0.002 0.000 2.580 61 S HA 0.605 5.076 4.470 0.001 0.000 0.274 61 S C -0.215 174.253 174.600 -0.221 0.000 1.329 61 S CA -0.617 57.555 58.200 -0.047 0.000 1.036 61 S CB 0.878 64.105 63.200 0.046 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.373 121.151 119.950 -0.286 0.000 2.370 62 F HA 0.587 5.114 4.527 0.001 0.000 0.324 62 F C 0.204 175.713 175.800 -0.486 0.000 1.116 62 F CA -0.594 57.094 58.000 -0.520 0.000 1.123 62 F CB 0.777 39.196 39.000 -0.968 0.000 1.238 62 F HN 0.774 nan 8.300 nan 0.000 0.536 63 Y N -0.454 119.857 120.300 0.020 0.000 2.552 63 Y HA 0.819 5.370 4.550 0.001 0.000 0.337 63 Y C -2.158 173.899 175.900 0.261 0.000 1.094 63 Y CA -1.846 56.349 58.100 0.158 0.000 1.028 63 Y CB 1.021 39.496 38.460 0.025 0.000 1.321 63 Y HN 0.474 nan 8.280 nan 0.000 0.456 64 L N 3.448 124.934 121.223 0.439 0.000 2.415 64 L HA 0.629 4.970 4.340 0.001 0.000 0.256 64 L C -1.708 175.430 176.870 0.445 0.000 1.010 64 L CA -1.213 53.845 54.840 0.362 0.000 0.826 64 L CB 2.514 44.771 42.059 0.329 0.000 1.405 64 L HN 0.712 nan 8.230 nan 0.000 0.410 65 L N 1.323 122.778 121.223 0.386 0.000 2.325 65 L HA 0.536 4.876 4.340 0.001 0.000 0.281 65 L C -1.520 175.532 176.870 0.304 0.000 1.004 65 L CA -0.033 55.072 54.840 0.442 0.000 0.823 65 L CB 1.052 43.348 42.059 0.394 0.000 1.236 65 L HN 0.298 nan 8.230 nan 0.000 0.415 66 Y N 5.530 125.991 120.300 0.267 0.000 2.360 66 Y HA 0.630 5.180 4.550 0.001 0.000 0.337 66 Y C -0.595 175.405 175.900 0.166 0.000 1.039 66 Y CA -0.106 58.087 58.100 0.155 0.000 1.109 66 Y CB 1.529 40.015 38.460 0.043 0.000 1.201 66 Y HN 0.636 nan 8.280 nan 0.000 0.458 67 Y N -0.663 119.694 120.300 0.095 0.000 2.638 67 Y HA 0.817 5.368 4.550 0.001 0.000 0.335 67 Y C -1.033 174.918 175.900 0.085 0.000 1.155 67 Y CA -1.213 56.908 58.100 0.034 0.000 1.046 67 Y CB 2.028 40.477 38.460 -0.019 0.000 1.303 67 Y HN 0.487 nan 8.280 nan 0.000 0.460 68 T N 0.805 115.511 114.554 0.252 0.000 2.977 68 T HA 0.182 4.533 4.350 0.001 0.000 0.345 68 T C -1.847 172.940 174.700 0.145 0.000 1.562 68 T CA -0.715 61.482 62.100 0.163 0.000 1.090 68 T CB 1.654 70.514 68.868 -0.014 0.000 1.383 68 T HN 0.920 nan 8.240 nan 0.000 0.484 69 E N 2.470 122.656 120.200 -0.023 0.000 2.366 69 E HA 0.573 4.924 4.350 0.001 0.000 0.266 69 E C -0.938 175.632 176.600 -0.049 0.000 1.051 69 E CA -0.369 55.776 56.400 -0.425 0.000 0.884 69 E CB 0.478 29.838 29.700 -0.568 0.000 1.006 69 E HN 0.459 nan 8.360 nan 0.000 0.417 70 F N -0.534 119.181 119.950 -0.393 0.000 2.770 70 F HA 0.379 4.909 4.527 0.004 0.000 0.313 70 F C -1.685 173.981 175.800 -0.224 0.000 1.154 70 F CA -1.109 56.728 58.000 -0.272 0.000 0.923 70 F CB 1.222 39.992 39.000 -0.384 0.000 1.301 70 F HN 0.120 nan 8.300 nan 0.000 0.449 71 T N 4.159 118.441 114.554 -0.453 0.000 2.912 71 T HA 0.432 4.783 4.350 0.001 0.000 0.326 71 T C -2.865 171.588 174.700 -0.412 0.000 1.080 71 T CA -1.152 60.656 62.100 -0.486 0.000 1.000 71 T CB 1.149 69.896 68.868 -0.202 0.000 1.008 71 T HN 0.509 nan 8.240 nan 0.000 0.473 72 P HA 0.117 nan 4.420 nan 0.000 0.264 72 P C -0.057 177.288 177.300 0.075 0.000 1.193 72 P CA -0.003 63.035 63.100 -0.104 0.000 0.763 72 P CB 0.501 32.190 31.700 -0.018 0.000 0.810 73 T N -1.238 113.437 114.554 0.202 0.000 2.927 73 T HA 0.240 4.590 4.350 0.001 0.000 0.286 73 T C 1.131 175.924 174.700 0.155 0.000 1.040 73 T CA -0.726 61.455 62.100 0.136 0.000 1.010 73 T CB 1.781 70.717 68.868 0.114 0.000 1.177 73 T HN 0.407 nan 8.240 nan 0.000 0.546 74 E N 0.516 120.774 120.200 0.097 0.000 2.049 74 E HA -0.188 4.163 4.350 0.001 0.000 0.198 74 E C 1.578 178.229 176.600 0.086 0.000 1.007 74 E CA 1.418 57.866 56.400 0.079 0.000 0.809 74 E CB -0.024 29.705 29.700 0.049 0.000 0.749 74 E HN 0.628 nan 8.360 nan 0.000 0.450 75 K N 0.152 120.597 120.400 0.076 0.000 2.361 75 K HA 0.052 4.373 4.320 0.001 0.000 0.194 75 K C -0.218 176.419 176.600 0.061 0.000 1.032 75 K CA -0.150 56.172 56.287 0.059 0.000 1.048 75 K CB 0.397 32.917 32.500 0.034 0.000 0.842 75 K HN 0.060 nan 8.250 nan 0.000 0.526 76 D N 2.940 123.399 120.400 0.097 0.000 2.401 76 D HA 0.019 4.660 4.640 0.001 0.000 0.254 76 D C -0.429 175.870 176.300 -0.001 0.000 1.192 76 D CA 0.641 54.652 54.000 0.018 0.000 0.885 76 D CB 0.604 41.464 40.800 0.100 0.000 1.147 76 D HN 0.063 nan 8.370 nan 0.000 0.478 77 E N 1.880 121.987 120.200 -0.156 0.000 2.197 77 E HA 0.283 4.634 4.350 0.001 0.000 0.281 77 E C -0.708 175.736 176.600 -0.260 0.000 0.995 77 E CA -0.526 55.837 56.400 -0.062 0.000 0.808 77 E CB 1.000 30.686 29.700 -0.023 0.000 1.093 77 E HN 0.347 nan 8.360 nan 0.000 0.394 78 Y N 0.824 121.279 120.300 0.257 0.000 2.562 78 Y HA 0.735 5.285 4.550 0.000 0.000 0.343 78 Y C 0.193 176.184 175.900 0.152 0.000 1.025 78 Y CA -0.689 57.496 58.100 0.141 0.000 1.082 78 Y CB 2.158 40.618 38.460 -0.001 0.000 1.264 78 Y HN 0.581 nan 8.280 nan 0.000 0.478 79 A N 0.194 123.143 122.820 0.215 0.000 2.581 79 A HA 0.692 5.013 4.320 0.001 0.000 0.290 79 A C -1.959 175.666 177.584 0.068 0.000 1.119 79 A CA -0.733 51.391 52.037 0.144 0.000 0.670 79 A CB 1.128 20.185 19.000 0.094 0.000 1.280 79 A HN 0.829 nan 8.150 nan 0.000 0.425 80 c N 0.473 119.098 118.600 0.042 0.000 2.431 80 c HA 0.820 5.391 4.570 0.001 0.000 0.321 80 c C -0.170 173.898 174.090 -0.036 0.000 1.202 80 c CA -0.444 55.876 56.329 -0.015 0.000 1.398 80 c CB 0.491 42.997 42.510 -0.006 0.000 2.047 80 c HN 0.909 nan 8.230 nan 0.000 0.465 81 R N 4.395 124.849 120.500 -0.076 0.000 2.393 81 R HA 0.815 5.155 4.340 0.001 0.000 0.310 81 R C -1.567 174.652 176.300 -0.136 0.000 0.968 81 R CA -0.310 55.741 56.100 -0.081 0.000 0.867 81 R CB 1.362 31.620 30.300 -0.069 0.000 1.124 81 R HN 0.657 nan 8.270 nan 0.000 0.450 82 V N 4.258 124.100 119.914 -0.120 0.000 2.638 82 V HA 0.386 4.506 4.120 0.001 0.000 0.306 82 V C -0.869 175.160 176.094 -0.110 0.000 1.052 82 V CA -0.983 61.222 62.300 -0.158 0.000 0.885 82 V CB 1.966 33.687 31.823 -0.170 0.000 0.999 82 V HN 0.746 nan 8.190 nan 0.000 0.424 83 N N 2.536 121.170 118.700 -0.110 0.000 2.258 83 N HA 0.545 5.286 4.740 0.001 0.000 0.299 83 N C -1.455 174.046 175.510 -0.016 0.000 1.047 83 N CA -0.393 52.623 53.050 -0.056 0.000 0.814 83 N CB 1.844 40.294 38.487 -0.061 0.000 1.413 83 N HN 0.918 nan 8.380 nan 0.000 0.478 84 H N 1.912 120.923 119.070 -0.099 0.000 3.064 84 H HA 0.164 4.721 4.556 0.001 0.000 0.352 84 H C 0.028 175.338 175.328 -0.029 0.000 1.260 84 H CA -0.439 55.560 56.048 -0.081 0.000 1.160 84 H CB 1.583 31.278 29.762 -0.111 0.000 1.879 84 H HN 0.257 nan 8.280 nan 0.000 0.544 85 V N 3.374 123.004 119.914 -0.472 0.000 2.660 85 V HA -0.235 3.885 4.120 0.001 0.000 0.257 85 V C 2.056 178.174 176.094 0.041 0.000 1.088 85 V CA 3.233 65.415 62.300 -0.196 0.000 1.106 85 V CB -0.729 30.950 31.823 -0.240 0.000 0.686 85 V HN 0.897 nan 8.190 nan 0.000 0.481 86 T N -2.127 112.624 114.554 0.328 0.000 3.085 86 T HA 0.134 4.484 4.350 0.001 0.000 0.263 86 T C 0.628 175.412 174.700 0.140 0.000 1.127 86 T CA 0.312 62.564 62.100 0.253 0.000 1.103 86 T CB -0.391 68.643 68.868 0.277 0.000 0.921 86 T HN 0.405 nan 8.240 nan 0.000 0.510 87 L N 1.259 122.556 121.223 0.123 0.000 2.325 87 L HA 0.429 4.770 4.340 0.001 0.000 0.279 87 L C 1.117 178.008 176.870 0.034 0.000 1.054 87 L CA -0.759 54.117 54.840 0.060 0.000 0.804 87 L CB 1.630 43.715 42.059 0.044 0.000 1.200 87 L HN 0.006 nan 8.230 nan 0.000 0.436 88 S N 0.247 115.960 115.700 0.023 0.000 2.528 88 S HA 0.055 4.526 4.470 0.001 0.000 0.219 88 S C 0.248 174.851 174.600 0.004 0.000 0.985 88 S CA 0.255 58.462 58.200 0.012 0.000 0.914 88 S CB 0.112 63.319 63.200 0.012 0.000 0.776 88 S HN 0.629 nan 8.310 nan 0.000 0.526 89 Q N 0.314 120.116 119.800 0.004 0.000 2.522 89 Q HA 0.315 4.656 4.340 0.001 0.000 0.285 89 Q C -3.216 172.779 176.000 -0.007 0.000 0.982 89 Q CA -2.150 53.651 55.803 -0.004 0.000 0.805 89 Q CB 1.624 30.360 28.738 -0.002 0.000 1.457 89 Q HN -0.051 nan 8.270 nan 0.000 0.394 90 P HA 0.027 nan 4.420 nan 0.000 0.265 90 P C -1.178 176.110 177.300 -0.020 0.000 1.193 90 P CA 0.040 63.125 63.100 -0.025 0.000 0.765 90 P CB 0.461 32.141 31.700 -0.033 0.000 0.823 91 K N 4.216 124.601 120.400 -0.025 0.000 2.227 91 K HA 0.390 4.711 4.320 0.001 0.000 0.280 91 K C -0.586 176.003 176.600 -0.019 0.000 1.041 91 K CA -0.436 55.841 56.287 -0.017 0.000 0.905 91 K CB 0.220 32.709 32.500 -0.018 0.000 1.068 91 K HN 0.428 nan 8.250 nan 0.000 0.470 92 I N 4.275 124.842 120.570 -0.004 0.000 2.389 92 I HA 0.247 4.418 4.170 0.001 0.000 0.288 92 I C -0.578 175.554 176.117 0.025 0.000 0.999 92 I CA -1.126 60.177 61.300 0.005 0.000 1.129 92 I CB 1.951 39.955 38.000 0.007 0.000 1.288 92 I HN 0.081 nan 8.210 nan 0.000 0.444 93 V N 6.648 126.586 119.914 0.040 0.000 2.409 93 V HA 0.321 4.442 4.120 0.001 0.000 0.291 93 V C -0.018 176.140 176.094 0.106 0.000 1.020 93 V CA -0.964 61.378 62.300 0.070 0.000 0.848 93 V CB 1.631 33.502 31.823 0.081 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.430 94 K N 3.264 123.733 120.400 0.114 0.000 2.218 94 K HA 0.216 4.537 4.320 0.001 0.000 0.276 94 K C -0.583 176.163 176.600 0.243 0.000 1.022 94 K CA -0.437 55.945 56.287 0.158 0.000 0.946 94 K CB 1.196 33.760 32.500 0.108 0.000 1.000 94 K HN 0.679 nan 8.250 nan 0.000 0.468 95 W N 4.297 125.657 121.300 0.100 0.000 2.419 95 W HA 0.039 4.699 4.660 -0.001 0.000 0.312 95 W C -0.538 176.056 176.519 0.124 0.000 1.323 95 W CA -0.299 57.119 57.345 0.122 0.000 1.293 95 W CB 0.302 29.848 29.460 0.144 0.000 1.324 95 W HN 0.460 nan 8.180 nan 0.000 0.512 96 D N 6.274 126.536 120.400 -0.229 0.000 2.477 96 D HA 0.107 4.748 4.640 0.001 0.000 0.239 96 D C 1.677 177.603 176.300 -0.624 0.000 1.102 96 D CA -0.425 53.349 54.000 -0.377 0.000 0.901 96 D CB 0.633 41.356 40.800 -0.129 0.000 1.026 96 D HN 0.646 nan 8.370 nan 0.000 0.515 97 R N 2.062 121.871 120.500 -1.152 0.000 2.154 97 R HA -0.173 4.168 4.340 0.001 0.000 0.248 97 R C 0.049 176.186 176.300 -0.271 0.000 1.155 97 R CA 1.297 56.884 56.100 -0.855 0.000 0.979 97 R CB -0.239 29.521 30.300 -0.900 0.000 0.869 97 R HN 0.201 nan 8.270 nan 0.000 0.452 98 D N 0.277 120.543 120.400 -0.224 0.000 2.738 98 D HA 0.192 4.833 4.640 0.001 0.000 0.246 98 D C 0.137 176.400 176.300 -0.062 0.000 1.270 98 D CA -0.234 53.708 54.000 -0.098 0.000 0.833 98 D CB 0.296 41.047 40.800 -0.080 0.000 1.040 98 D HN 0.174 nan 8.370 nan 0.000 0.487 99 M N 0.000 119.567 119.600 -0.054 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.604 32.600 0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411