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 3m17_1_F 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 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 1 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 2 Q N 1.608 121.450 119.800 0.069 0.000 2.333 2 Q HA 0.644 4.985 4.340 0.002 0.000 0.268 2 Q C -1.138 174.971 176.000 0.182 0.000 1.007 2 Q CA -0.783 55.118 55.803 0.163 0.000 0.810 2 Q CB 2.719 31.538 28.738 0.136 0.000 1.264 2 Q HN 0.467 nan 8.270 nan 0.000 0.452 3 R N 1.011 121.672 120.500 0.269 0.000 2.514 3 R HA 0.372 4.713 4.340 0.002 0.000 0.301 3 R C -0.220 176.232 176.300 0.254 0.000 0.962 3 R CA -0.447 55.787 56.100 0.222 0.000 0.882 3 R CB 1.984 32.404 30.300 0.200 0.000 1.143 3 R HN 0.401 nan 8.270 nan 0.000 0.452 4 T N 4.058 118.718 114.554 0.176 0.000 2.869 4 T HA 0.295 4.646 4.350 0.002 0.000 0.295 4 T C -2.149 172.605 174.700 0.090 0.000 0.987 4 T CA -1.792 60.389 62.100 0.136 0.000 1.109 4 T CB 0.795 69.732 68.868 0.114 0.000 0.932 4 T HN 0.332 nan 8.240 nan 0.000 0.518 5 P HA 0.223 nan 4.420 nan 0.000 0.275 5 P C -0.850 176.476 177.300 0.044 0.000 1.227 5 P CA -0.397 62.730 63.100 0.045 0.000 0.781 5 P CB 0.567 32.149 31.700 -0.197 0.000 0.906 6 K N 3.431 123.875 120.400 0.073 0.000 2.201 6 K HA 0.419 4.740 4.320 0.002 0.000 0.278 6 K C -0.635 175.985 176.600 0.033 0.000 1.027 6 K CA -0.637 55.681 56.287 0.052 0.000 0.909 6 K CB 0.253 32.790 32.500 0.061 0.000 1.062 6 K HN 0.417 nan 8.250 nan 0.000 0.465 7 I N 3.894 124.492 120.570 0.047 0.000 2.406 7 I HA 0.236 4.407 4.170 0.002 0.000 0.290 7 I C -0.481 175.711 176.117 0.125 0.000 0.999 7 I CA -0.666 60.667 61.300 0.055 0.000 1.124 7 I CB 1.952 39.966 38.000 0.023 0.000 1.289 7 I HN 0.521 nan 8.210 nan 0.000 0.441 8 Q N 4.981 124.898 119.800 0.195 0.000 2.375 8 Q HA 0.713 5.054 4.340 0.002 0.000 0.271 8 Q C -1.415 174.733 176.000 0.247 0.000 1.074 8 Q CA -0.952 55.034 55.803 0.305 0.000 0.808 8 Q CB 3.603 32.647 28.738 0.511 0.000 1.327 8 Q HN 0.423 nan 8.270 nan 0.000 0.441 9 V N 2.866 122.951 119.914 0.285 0.000 2.483 9 V HA 0.597 4.718 4.120 0.002 0.000 0.297 9 V C -1.247 175.078 176.094 0.385 0.000 1.027 9 V CA -0.836 61.570 62.300 0.177 0.000 0.855 9 V CB 0.411 32.373 31.823 0.232 0.000 0.995 9 V HN 0.748 nan 8.190 nan 0.000 0.424 10 Y N 1.626 122.006 120.300 0.133 0.000 2.558 10 Y HA 0.750 5.301 4.550 0.001 0.000 0.333 10 Y C -0.107 175.798 175.900 0.009 0.000 1.125 10 Y CA -1.156 57.065 58.100 0.201 0.000 1.039 10 Y CB 1.002 39.573 38.460 0.184 0.000 1.331 10 Y HN 0.578 nan 8.280 nan 0.000 0.456 11 S N 2.249 118.104 115.700 0.258 0.000 2.592 11 S HA 0.365 4.836 4.470 0.002 0.000 0.271 11 S C 0.923 175.669 174.600 0.244 0.000 1.326 11 S CA -0.684 57.619 58.200 0.173 0.000 1.024 11 S CB 1.919 65.315 63.200 0.326 0.000 0.921 11 S HN 0.955 nan 8.310 nan 0.000 0.527 12 R N 0.699 121.298 120.500 0.166 0.000 2.070 12 R HA -0.052 4.289 4.340 0.002 0.000 0.233 12 R C 0.322 176.527 176.300 -0.159 0.000 1.137 12 R CA 1.256 57.348 56.100 -0.013 0.000 0.945 12 R CB -0.317 29.925 30.300 -0.096 0.000 0.845 12 R HN 0.769 nan 8.270 nan 0.000 0.430 13 H N -0.516 118.649 119.070 0.159 0.000 2.595 13 H HA 0.314 4.871 4.556 0.002 0.000 0.346 13 H C -2.195 173.219 175.328 0.143 0.000 1.181 13 H CA -2.505 53.615 56.048 0.119 0.000 1.242 13 H CB 0.786 30.602 29.762 0.090 0.000 1.652 13 H HN 0.037 nan 8.280 nan 0.000 0.548 14 P HA -0.009 nan 4.420 nan 0.000 0.262 14 P C -0.701 176.718 177.300 0.197 0.000 1.182 14 P CA 0.084 63.299 63.100 0.193 0.000 0.761 14 P CB 0.257 32.036 31.700 0.133 0.000 0.795 15 A N 3.914 126.882 122.820 0.245 0.000 2.395 15 A HA 0.184 4.505 4.320 0.002 0.000 0.286 15 A C 0.117 177.790 177.584 0.148 0.000 1.193 15 A CA 0.001 52.193 52.037 0.260 0.000 0.852 15 A CB -0.402 18.913 19.000 0.524 0.000 1.118 15 A HN 0.518 nan 8.150 nan 0.000 0.524 16 E N 2.853 123.097 120.200 0.074 0.000 2.185 16 E HA 0.179 4.530 4.350 0.002 0.000 0.261 16 E C -0.870 175.733 176.600 0.005 0.000 0.879 16 E CA -1.063 55.360 56.400 0.038 0.000 0.756 16 E CB 1.153 30.865 29.700 0.020 0.000 1.152 16 E HN 0.706 nan 8.360 nan 0.000 0.416 17 N N 1.449 120.164 118.700 0.024 0.000 2.293 17 N HA -0.024 4.717 4.740 0.002 0.000 0.253 17 N C 1.156 176.656 175.510 -0.015 0.000 1.248 17 N CA 1.453 54.512 53.050 0.015 0.000 0.845 17 N CB 0.713 39.220 38.487 0.034 0.000 1.073 17 N HN 0.931 nan 8.380 nan 0.000 0.464 18 G N 0.710 109.490 108.800 -0.034 0.000 2.234 18 G HA2 -0.340 3.621 3.960 0.002 0.000 0.260 18 G HA3 -0.340 3.621 3.960 0.002 0.000 0.260 18 G C 0.234 175.094 174.900 -0.067 0.000 0.987 18 G CA 0.740 45.815 45.100 -0.041 0.000 0.625 18 G HN 0.690 nan 8.290 nan 0.000 0.532 19 K N 1.260 121.608 120.400 -0.086 0.000 2.211 19 K HA 0.593 4.914 4.320 0.002 0.000 0.275 19 K C 0.724 177.224 176.600 -0.167 0.000 1.024 19 K CA 0.070 56.297 56.287 -0.100 0.000 0.887 19 K CB 0.967 33.424 32.500 -0.073 0.000 1.084 19 K HN 0.140 nan 8.250 nan 0.000 0.463 20 S N 3.203 118.810 115.700 -0.155 0.000 2.558 20 S HA 0.023 4.494 4.470 0.002 0.000 0.291 20 S C -0.249 174.232 174.600 -0.198 0.000 1.306 20 S CA 0.050 58.130 58.200 -0.200 0.000 1.056 20 S CB 0.139 63.257 63.200 -0.137 0.000 0.836 20 S HN 0.831 nan 8.310 nan 0.000 0.504 21 N N 1.297 119.825 118.700 -0.287 0.000 3.526 21 N HA 0.510 5.251 4.740 0.002 0.000 0.328 21 N C -2.147 173.313 175.510 -0.083 0.000 1.601 21 N CA -0.530 52.463 53.050 -0.096 0.000 0.834 21 N CB 0.586 38.963 38.487 -0.183 0.000 1.983 21 N HN 0.522 nan 8.380 nan 0.000 0.579 22 F N 0.846 120.966 119.950 0.284 0.000 2.573 22 F HA 0.474 5.002 4.527 0.002 0.000 0.316 22 F C -0.550 175.326 175.800 0.126 0.000 1.148 22 F CA -0.650 57.504 58.000 0.257 0.000 0.940 22 F CB 1.624 40.690 39.000 0.111 0.000 1.214 22 F HN 0.232 nan 8.300 nan 0.000 0.448 23 L N 5.558 126.719 121.223 -0.103 0.000 2.275 23 L HA 0.531 4.872 4.340 0.002 0.000 0.288 23 L C -0.753 175.938 176.870 -0.299 0.000 1.046 23 L CA -0.173 54.290 54.840 -0.629 0.000 0.805 23 L CB 0.542 41.662 42.059 -1.565 0.000 1.193 23 L HN 0.472 nan 8.230 nan 0.000 0.426 24 N N 3.691 122.181 118.700 -0.350 0.000 2.361 24 N HA 0.350 5.091 4.740 0.002 0.000 0.302 24 N C -1.383 173.927 175.510 -0.334 0.000 1.074 24 N CA -0.448 52.432 53.050 -0.283 0.000 0.850 24 N CB 1.993 40.203 38.487 -0.463 0.000 1.228 24 N HN 0.551 nan 8.380 nan 0.000 0.491 25 c N 2.757 121.298 118.600 -0.099 0.000 2.319 25 c HA 0.435 5.006 4.570 0.002 0.000 0.323 25 c C -0.914 173.269 174.090 0.154 0.000 1.277 25 c CA -0.642 55.676 56.329 -0.019 0.000 1.517 25 c CB -1.104 41.409 42.510 0.006 0.000 2.206 25 c HN 0.705 nan 8.230 nan 0.000 0.486 26 Y N 6.990 127.301 120.300 0.019 0.000 2.478 26 Y HA 0.546 5.097 4.550 0.001 0.000 0.329 26 Y C -0.129 175.896 175.900 0.209 0.000 0.967 26 Y CA -0.819 57.379 58.100 0.163 0.000 1.255 26 Y CB 1.025 39.633 38.460 0.246 0.000 1.103 26 Y HN 0.661 nan 8.280 nan 0.000 0.497 27 V N 3.431 123.313 119.914 -0.054 0.000 2.465 27 V HA 0.881 5.002 4.120 0.002 0.000 0.279 27 V C -0.216 175.836 176.094 -0.069 0.000 1.045 27 V CA -0.242 62.024 62.300 -0.057 0.000 0.938 27 V CB 0.653 32.438 31.823 -0.064 0.000 0.986 27 V HN 0.791 nan 8.190 nan 0.000 0.467 28 S N 1.578 117.270 115.700 -0.014 0.000 2.607 28 S HA 0.829 5.300 4.470 0.002 0.000 0.273 28 S C 0.521 175.199 174.600 0.130 0.000 1.148 28 S CA -0.063 58.130 58.200 -0.011 0.000 0.833 28 S CB 1.348 64.363 63.200 -0.308 0.000 1.130 28 S HN 2.557 nan 8.310 nan 0.000 0.470 29 G N 0.388 109.205 108.800 0.029 0.000 2.143 29 G HA2 -0.182 3.779 3.960 0.002 0.000 0.248 29 G HA3 -0.182 3.779 3.960 0.002 0.000 0.248 29 G C -0.240 174.726 174.900 0.109 0.000 0.991 29 G CA 0.474 45.609 45.100 0.058 0.000 0.689 29 G HN 1.627 nan 8.290 nan 0.000 0.522 30 F N -0.665 119.334 119.950 0.082 0.000 2.440 30 F HA 0.907 5.435 4.527 0.002 0.000 0.328 30 F C 0.120 176.075 175.800 0.258 0.000 1.070 30 F CA -1.795 56.227 58.000 0.037 0.000 1.011 30 F CB 1.415 40.250 39.000 -0.274 0.000 1.226 30 F HN 0.159 nan 8.300 nan 0.000 0.491 31 H N 1.296 120.628 119.070 0.436 0.000 3.137 31 H HA 0.333 4.890 4.556 0.002 0.000 0.336 31 H C -3.003 172.618 175.328 0.489 0.000 1.055 31 H CA -1.532 54.795 56.048 0.465 0.000 1.349 31 H CB 2.951 32.842 29.762 0.215 0.000 1.939 31 H HN 0.419 nan 8.280 nan 0.000 0.487 32 P HA 0.115 nan 4.420 nan 0.000 0.307 32 P C 0.736 178.219 177.300 0.305 0.000 1.306 32 P CA -0.072 63.205 63.100 0.296 0.000 0.742 32 P CB 0.806 32.623 31.700 0.195 0.000 1.349 33 S N -2.772 112.858 115.700 -0.117 0.000 2.425 33 S HA 0.001 4.472 4.470 0.002 0.000 0.225 33 S C 0.518 175.108 174.600 -0.017 0.000 1.024 33 S CA 0.364 58.344 58.200 -0.366 0.000 0.951 33 S CB -1.004 61.526 63.200 -1.118 0.000 0.796 33 S HN 0.295 nan 8.310 nan 0.000 0.498 34 D N 1.857 122.245 120.400 -0.019 0.000 2.472 34 D HA 0.335 4.976 4.640 0.002 0.000 0.248 34 D C -0.565 175.762 176.300 0.044 0.000 1.174 34 D CA 0.797 54.787 54.000 -0.016 0.000 0.883 34 D CB 0.468 41.241 40.800 -0.044 0.000 1.149 34 D HN 0.407 nan 8.370 nan 0.000 0.488 35 I N 1.485 122.039 120.570 -0.027 0.000 2.787 35 I HA 0.112 4.283 4.170 0.002 0.000 0.294 35 I C -1.358 174.681 176.117 -0.130 0.000 1.365 35 I CA -0.559 60.680 61.300 -0.103 0.000 1.029 35 I CB 2.301 40.065 38.000 -0.392 0.000 1.313 35 I HN 0.004 nan 8.210 nan 0.000 0.431 36 E N 6.248 126.351 120.200 -0.163 0.000 2.191 36 E HA 0.521 4.872 4.350 0.002 0.000 0.263 36 E C -1.811 174.603 176.600 -0.310 0.000 0.881 36 E CA -0.458 55.825 56.400 -0.196 0.000 0.757 36 E CB 2.177 31.799 29.700 -0.130 0.000 1.147 36 E HN 0.369 nan 8.360 nan 0.000 0.414 37 V N 4.308 123.894 119.914 -0.547 0.000 2.487 37 V HA 0.415 4.536 4.120 0.002 0.000 0.298 37 V C -0.423 175.308 176.094 -0.605 0.000 1.028 37 V CA -0.858 61.029 62.300 -0.689 0.000 0.860 37 V CB 2.039 33.202 31.823 -1.100 0.000 0.991 37 V HN 0.540 nan 8.190 nan 0.000 0.427 38 D N 3.454 123.652 120.400 -0.335 0.000 2.619 38 D HA 0.610 5.251 4.640 0.002 0.000 0.241 38 D C -0.795 175.421 176.300 -0.139 0.000 1.087 38 D CA -0.295 53.582 54.000 -0.205 0.000 0.851 38 D CB 2.778 43.499 40.800 -0.131 0.000 1.474 38 D HN 0.312 nan 8.370 nan 0.000 0.478 39 L N 1.793 122.963 121.223 -0.089 0.000 2.322 39 L HA 0.511 4.852 4.340 0.002 0.000 0.279 39 L C -0.407 176.456 176.870 -0.011 0.000 1.036 39 L CA -0.722 54.089 54.840 -0.048 0.000 0.807 39 L CB 1.189 43.215 42.059 -0.055 0.000 1.226 39 L HN 0.124 nan 8.230 nan 0.000 0.433 40 L N 3.669 124.902 121.223 0.018 0.000 2.333 40 L HA 0.491 4.832 4.340 0.002 0.000 0.280 40 L C -0.234 176.625 176.870 -0.018 0.000 1.004 40 L CA -0.584 54.258 54.840 0.003 0.000 0.820 40 L CB 1.804 43.856 42.059 -0.011 0.000 1.247 40 L HN 0.491 nan 8.230 nan 0.000 0.416 41 K N 4.290 124.641 120.400 -0.082 0.000 2.299 41 K HA 0.209 4.530 4.320 0.002 0.000 0.268 41 K C -0.434 176.044 176.600 -0.204 0.000 1.075 41 K CA -0.312 55.810 56.287 -0.275 0.000 0.936 41 K CB 0.323 32.728 32.500 -0.157 0.000 1.228 41 K HN 0.669 nan 8.250 nan 0.000 0.454 42 N N 3.051 121.615 118.700 -0.226 0.000 2.738 42 N HA -0.199 4.542 4.740 0.002 0.000 0.249 42 N C 0.500 175.968 175.510 -0.070 0.000 1.047 42 N CA 1.255 54.230 53.050 -0.124 0.000 0.707 42 N CB -1.324 37.097 38.487 -0.110 0.000 0.937 42 N HN 1.067 nan 8.380 nan 0.000 0.545 43 G N -1.008 107.758 108.800 -0.057 0.000 2.179 43 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 43 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 43 G C -0.272 174.609 174.900 -0.032 0.000 0.977 43 G CA 0.715 45.795 45.100 -0.034 0.000 0.641 43 G HN 0.567 nan 8.290 nan 0.000 0.533 44 E N 0.292 120.468 120.200 -0.039 0.000 2.199 44 E HA 0.441 4.793 4.350 0.002 0.000 0.269 44 E C 0.191 176.776 176.600 -0.025 0.000 0.899 44 E CA -1.068 55.314 56.400 -0.030 0.000 0.772 44 E CB 1.570 31.254 29.700 -0.027 0.000 1.155 44 E HN 0.256 nan 8.360 nan 0.000 0.408 45 R N 1.885 122.373 120.500 -0.021 0.000 2.537 45 R HA 0.035 4.376 4.340 0.002 0.000 0.281 45 R C 0.102 176.399 176.300 -0.005 0.000 0.988 45 R CA 0.427 56.517 56.100 -0.017 0.000 1.077 45 R CB 0.113 30.401 30.300 -0.019 0.000 0.932 45 R HN 0.410 nan 8.270 nan 0.000 0.409 46 I N 2.896 123.467 120.570 0.002 0.000 2.395 46 I HA 0.042 4.213 4.170 0.002 0.000 0.289 46 I C 1.715 177.839 176.117 0.012 0.000 1.023 46 I CA 0.241 61.552 61.300 0.018 0.000 1.350 46 I CB 1.624 39.644 38.000 0.034 0.000 1.409 46 I HN 0.790 nan 8.210 nan 0.000 0.507 47 E N 4.700 124.909 120.200 0.016 0.000 2.086 47 E HA -0.001 4.350 4.350 0.002 0.000 0.190 47 E C 1.533 178.143 176.600 0.017 0.000 0.975 47 E CA 1.044 57.452 56.400 0.014 0.000 0.813 47 E CB -0.205 29.503 29.700 0.012 0.000 0.768 47 E HN 0.636 nan 8.360 nan 0.000 0.457 48 K N 0.900 121.312 120.400 0.020 0.000 2.155 48 K HA 0.561 4.882 4.320 0.002 0.000 0.240 48 K C -0.427 176.182 176.600 0.015 0.000 1.193 48 K CA -0.013 56.286 56.287 0.019 0.000 1.104 48 K CB -0.404 32.112 32.500 0.026 0.000 1.558 48 K HN 0.268 nan 8.250 nan 0.000 0.313 49 V N 3.068 122.986 119.914 0.006 0.000 2.376 49 V HA 0.271 4.392 4.120 0.002 0.000 0.287 49 V C -0.224 175.825 176.094 -0.075 0.000 1.015 49 V CA -0.899 61.398 62.300 -0.006 0.000 0.834 49 V CB 1.223 33.081 31.823 0.058 0.000 1.001 49 V HN 0.848 nan 8.190 nan 0.000 0.428 50 E N 3.185 123.204 120.200 -0.302 0.000 2.280 50 E HA 0.671 5.022 4.350 0.002 0.000 0.264 50 E C -0.991 175.124 176.600 -0.808 0.000 1.064 50 E CA -0.676 55.382 56.400 -0.570 0.000 0.900 50 E CB 1.471 30.782 29.700 -0.648 0.000 1.123 50 E HN 0.941 nan 8.360 nan 0.000 0.418 51 H N -2.361 116.315 119.070 -0.657 0.000 2.930 51 H HA 0.417 4.974 4.556 0.002 0.000 0.371 51 H C -0.784 174.425 175.328 -0.200 0.000 1.169 51 H CA -1.092 54.584 56.048 -0.620 0.000 1.157 51 H CB 0.889 29.992 29.762 -1.098 0.000 1.789 51 H HN 0.421 nan 8.280 nan 0.000 0.547 52 S N 0.994 116.798 115.700 0.174 0.000 2.634 52 S HA 0.149 4.620 4.470 0.002 0.000 0.261 52 S C -0.172 174.520 174.600 0.154 0.000 1.271 52 S CA -0.727 57.581 58.200 0.181 0.000 0.985 52 S CB 0.412 63.732 63.200 0.199 0.000 0.968 52 S HN 0.693 nan 8.310 nan 0.000 0.568 53 D N 0.573 121.033 120.400 0.101 0.000 2.472 53 D HA 0.113 4.754 4.640 0.002 0.000 0.237 53 D C -0.151 176.175 176.300 0.044 0.000 1.141 53 D CA 0.191 54.233 54.000 0.071 0.000 0.875 53 D CB 0.110 40.930 40.800 0.034 0.000 1.192 53 D HN 0.533 nan 8.370 nan 0.000 0.450 54 L N 2.166 123.400 121.223 0.019 0.000 2.433 54 L HA 0.116 4.457 4.340 0.002 0.000 0.275 54 L C 0.392 177.233 176.870 -0.048 0.000 1.128 54 L CA 0.437 55.269 54.840 -0.014 0.000 0.875 54 L CB 0.314 42.347 42.059 -0.043 0.000 1.171 54 L HN 0.225 nan 8.230 nan 0.000 0.463 55 S N 3.678 119.239 115.700 -0.233 0.000 2.806 55 S HA 0.817 5.288 4.470 0.002 0.000 0.315 55 S C -1.010 173.327 174.600 -0.439 0.000 1.127 55 S CA -0.573 57.381 58.200 -0.410 0.000 0.918 55 S CB 1.346 64.168 63.200 -0.630 0.000 1.240 55 S HN 0.430 nan 8.310 nan 0.000 0.552 56 F N 0.251 119.959 119.950 -0.404 0.000 2.613 56 F HA 0.786 5.313 4.527 0.001 0.000 0.310 56 F C -0.115 175.728 175.800 0.073 0.000 1.085 56 F CA -0.905 56.971 58.000 -0.207 0.000 0.945 56 F CB 0.840 39.688 39.000 -0.254 0.000 1.298 56 F HN 0.530 nan 8.300 nan 0.000 0.455 57 S N 1.148 117.070 115.700 0.371 0.000 2.666 57 S HA 0.607 5.078 4.470 0.002 0.000 0.279 57 S C 1.245 175.854 174.600 0.014 0.000 1.149 57 S CA -0.024 58.299 58.200 0.204 0.000 1.020 57 S CB 0.954 64.251 63.200 0.162 0.000 1.127 57 S HN 1.235 nan 8.310 nan 0.000 0.537 58 K N 0.662 121.006 120.400 -0.094 0.000 2.044 58 K HA -0.158 4.163 4.320 0.002 0.000 0.210 58 K C 1.456 177.835 176.600 -0.369 0.000 1.049 58 K CA 2.108 58.250 56.287 -0.241 0.000 0.927 58 K CB -1.914 30.490 32.500 -0.159 0.000 0.713 58 K HN 0.935 nan 8.250 nan 0.000 0.443 59 D N -2.806 117.492 120.400 -0.169 0.000 2.338 59 D HA -0.093 4.548 4.640 0.002 0.000 0.239 59 D C 0.205 176.532 176.300 0.046 0.000 1.095 59 D CA 0.354 54.305 54.000 -0.082 0.000 0.888 59 D CB -0.698 40.105 40.800 0.005 0.000 0.899 59 D HN 0.740 nan 8.370 nan 0.000 0.525 60 W N -0.077 121.223 121.300 -0.001 0.000 1.440 60 W HA -0.288 4.372 4.660 0.001 0.000 0.242 60 W C 0.489 176.835 176.519 -0.288 0.000 0.991 60 W CA 0.552 57.803 57.345 -0.157 0.000 0.407 60 W CB -2.304 27.004 29.460 -0.254 0.000 1.999 60 W HN 0.214 nan 8.180 nan 0.000 1.219 61 S N 0.956 116.680 115.700 0.040 0.000 2.564 61 S HA 0.522 4.993 4.470 0.002 0.000 0.278 61 S C -0.154 174.338 174.600 -0.180 0.000 1.333 61 S CA -0.572 57.600 58.200 -0.047 0.000 1.048 61 S CB 0.653 63.871 63.200 0.030 0.000 0.900 61 S HN 0.059 nan 8.310 nan 0.000 0.505 62 F N 2.320 122.092 119.950 -0.296 0.000 2.382 62 F HA 0.506 5.034 4.527 0.001 0.000 0.331 62 F C 0.369 175.678 175.800 -0.819 0.000 1.121 62 F CA -0.488 57.142 58.000 -0.616 0.000 1.183 62 F CB 0.550 38.997 39.000 -0.922 0.000 1.207 62 F HN 0.757 nan 8.300 nan 0.000 0.555 63 Y N 0.384 120.564 120.300 -0.199 0.000 2.588 63 Y HA 0.845 5.396 4.550 0.002 0.000 0.343 63 Y C -1.904 174.143 175.900 0.246 0.000 1.065 63 Y CA -1.777 56.306 58.100 -0.027 0.000 1.038 63 Y CB 1.455 39.960 38.460 0.074 0.000 1.297 63 Y HN 0.601 nan 8.280 nan 0.000 0.467 64 L N 2.954 124.507 121.223 0.549 0.000 2.545 64 L HA 0.555 4.896 4.340 0.002 0.000 0.258 64 L C -2.117 175.068 176.870 0.525 0.000 0.942 64 L CA -1.027 54.086 54.840 0.455 0.000 0.855 64 L CB 2.594 44.894 42.059 0.402 0.000 1.374 64 L HN 0.870 nan 8.230 nan 0.000 0.411 65 L N 2.949 124.430 121.223 0.429 0.000 2.325 65 L HA 0.554 4.895 4.340 0.002 0.000 0.281 65 L C -1.517 175.509 176.870 0.259 0.000 1.004 65 L CA 0.023 55.120 54.840 0.429 0.000 0.823 65 L CB 1.388 43.673 42.059 0.377 0.000 1.236 65 L HN 0.361 nan 8.230 nan 0.000 0.415 66 Y N 4.881 125.304 120.300 0.205 0.000 2.342 66 Y HA 0.603 5.154 4.550 0.002 0.000 0.334 66 Y C -0.693 175.272 175.900 0.109 0.000 1.067 66 Y CA -0.158 57.995 58.100 0.089 0.000 1.128 66 Y CB 1.494 39.961 38.460 0.012 0.000 1.200 66 Y HN 0.553 nan 8.280 nan 0.000 0.464 67 Y N -0.862 119.518 120.300 0.133 0.000 2.544 67 Y HA 0.756 5.307 4.550 0.001 0.000 0.342 67 Y C -0.945 175.033 175.900 0.129 0.000 1.062 67 Y CA -1.198 56.946 58.100 0.073 0.000 1.023 67 Y CB 1.788 40.270 38.460 0.037 0.000 1.308 67 Y HN 0.498 nan 8.280 nan 0.000 0.457 68 T N 1.524 116.232 114.554 0.258 0.000 2.909 68 T HA 0.279 4.630 4.350 0.002 0.000 0.299 68 T C -1.518 173.264 174.700 0.136 0.000 1.073 68 T CA -0.671 61.534 62.100 0.175 0.000 0.999 68 T CB 1.557 70.430 68.868 0.008 0.000 1.098 68 T HN 0.879 nan 8.240 nan 0.000 0.477 69 E N 3.118 123.282 120.200 -0.060 0.000 2.316 69 E HA 0.515 4.866 4.350 0.002 0.000 0.275 69 E C -0.882 175.660 176.600 -0.097 0.000 1.029 69 E CA -0.455 55.624 56.400 -0.535 0.000 0.871 69 E CB 0.344 29.679 29.700 -0.608 0.000 1.022 69 E HN 0.447 nan 8.360 nan 0.000 0.418 70 F N 0.630 120.342 119.950 -0.395 0.000 2.686 70 F HA 0.506 5.034 4.527 0.002 0.000 0.311 70 F C -1.559 174.127 175.800 -0.191 0.000 1.128 70 F CA -1.197 56.660 58.000 -0.238 0.000 0.946 70 F CB 1.371 40.196 39.000 -0.292 0.000 1.336 70 F HN 0.112 nan 8.300 nan 0.000 0.457 71 T N 3.950 118.268 114.554 -0.393 0.000 2.864 71 T HA 0.462 4.813 4.350 0.002 0.000 0.310 71 T C -2.846 171.653 174.700 -0.336 0.000 1.040 71 T CA -1.107 60.722 62.100 -0.451 0.000 0.977 71 T CB 1.196 69.953 68.868 -0.184 0.000 0.976 71 T HN 0.469 nan 8.240 nan 0.000 0.459 72 P HA 0.240 nan 4.420 nan 0.000 0.271 72 P C -0.022 177.344 177.300 0.110 0.000 1.216 72 P CA -0.185 62.914 63.100 -0.001 0.000 0.776 72 P CB 0.698 32.450 31.700 0.086 0.000 0.881 73 T N -1.857 112.837 114.554 0.234 0.000 2.905 73 T HA 0.295 4.646 4.350 0.002 0.000 0.283 73 T C 1.017 175.819 174.700 0.170 0.000 1.031 73 T CA -0.424 61.768 62.100 0.154 0.000 1.002 73 T CB 1.478 70.420 68.868 0.123 0.000 1.200 73 T HN 0.209 nan 8.240 nan 0.000 0.560 74 E N 0.221 120.485 120.200 0.107 0.000 2.208 74 E HA 0.073 4.424 4.350 0.002 0.000 0.193 74 E C 2.197 178.848 176.600 0.085 0.000 0.988 74 E CA 1.810 58.260 56.400 0.083 0.000 0.828 74 E CB -0.439 29.291 29.700 0.050 0.000 0.763 74 E HN 0.774 nan 8.360 nan 0.000 0.478 75 K N 0.313 120.765 120.400 0.088 0.000 2.335 75 K HA 0.100 4.421 4.320 0.002 0.000 0.195 75 K C 0.471 177.116 176.600 0.075 0.000 1.058 75 K CA 0.672 56.998 56.287 0.066 0.000 0.988 75 K CB -0.252 32.274 32.500 0.043 0.000 0.880 75 K HN 0.071 nan 8.250 nan 0.000 0.513 76 D N 1.769 122.239 120.400 0.117 0.000 2.425 76 D HA 0.111 4.752 4.640 0.002 0.000 0.247 76 D C -0.677 175.684 176.300 0.101 0.000 1.147 76 D CA 0.303 54.346 54.000 0.070 0.000 0.879 76 D CB 1.014 41.884 40.800 0.118 0.000 1.179 76 D HN 0.451 nan 8.370 nan 0.000 0.456 77 E N 1.488 121.657 120.200 -0.052 0.000 2.166 77 E HA 0.311 4.662 4.350 0.002 0.000 0.275 77 E C -0.849 175.670 176.600 -0.135 0.000 0.941 77 E CA -0.596 55.822 56.400 0.029 0.000 0.784 77 E CB 1.235 30.948 29.700 0.022 0.000 1.115 77 E HN 0.336 nan 8.360 nan 0.000 0.399 78 Y N 0.591 121.035 120.300 0.240 0.000 2.524 78 Y HA 0.702 5.253 4.550 0.002 0.000 0.344 78 Y C 0.004 175.991 175.900 0.145 0.000 1.012 78 Y CA -0.720 57.472 58.100 0.153 0.000 1.068 78 Y CB 2.257 40.770 38.460 0.088 0.000 1.249 78 Y HN 0.559 nan 8.280 nan 0.000 0.468 79 A N 0.585 123.529 122.820 0.206 0.000 2.594 79 A HA 0.613 4.934 4.320 0.002 0.000 0.295 79 A C -1.897 175.719 177.584 0.054 0.000 1.071 79 A CA -0.711 51.402 52.037 0.126 0.000 0.685 79 A CB 1.047 20.092 19.000 0.076 0.000 1.285 79 A HN 0.821 nan 8.150 nan 0.000 0.405 80 c N 1.619 120.240 118.600 0.035 0.000 2.298 80 c HA 0.777 5.348 4.570 0.002 0.000 0.323 80 c C 0.257 174.326 174.090 -0.035 0.000 1.284 80 c CA -0.484 55.834 56.329 -0.019 0.000 1.577 80 c CB -0.058 42.440 42.510 -0.020 0.000 2.249 80 c HN 0.868 nan 8.230 nan 0.000 0.497 81 R N 5.016 125.474 120.500 -0.070 0.000 2.255 81 R HA 0.731 5.072 4.340 0.002 0.000 0.326 81 R C -1.716 174.510 176.300 -0.123 0.000 0.986 81 R CA -0.282 55.772 56.100 -0.077 0.000 0.847 81 R CB 1.102 31.359 30.300 -0.071 0.000 1.111 81 R HN 0.625 nan 8.270 nan 0.000 0.452 82 V N 5.146 124.996 119.914 -0.107 0.000 2.531 82 V HA 0.365 4.486 4.120 0.002 0.000 0.301 82 V C -0.596 175.437 176.094 -0.101 0.000 1.034 82 V CA -0.912 61.304 62.300 -0.140 0.000 0.865 82 V CB 1.987 33.722 31.823 -0.146 0.000 0.995 82 V HN 0.850 nan 8.190 nan 0.000 0.424 83 N N 3.401 122.035 118.700 -0.109 0.000 2.361 83 N HA 0.573 5.314 4.740 0.002 0.000 0.302 83 N C -1.181 174.327 175.510 -0.003 0.000 1.074 83 N CA -0.500 52.515 53.050 -0.058 0.000 0.850 83 N CB 2.124 40.570 38.487 -0.067 0.000 1.228 83 N HN 0.810 nan 8.380 nan 0.000 0.491 84 H N -0.007 119.002 119.070 -0.103 0.000 3.060 84 H HA 0.013 4.570 4.556 0.002 0.000 0.330 84 H C 0.686 175.991 175.328 -0.038 0.000 1.305 84 H CA -0.451 55.543 56.048 -0.089 0.000 1.209 84 H CB 1.556 31.251 29.762 -0.112 0.000 1.913 84 H HN 0.264 nan 8.280 nan 0.000 0.534 85 V N 0.988 120.587 119.914 -0.524 0.000 2.568 85 V HA -0.178 3.943 4.120 0.002 0.000 0.253 85 V C 1.935 177.960 176.094 -0.115 0.000 1.072 85 V CA 2.266 64.396 62.300 -0.284 0.000 1.084 85 V CB -1.529 30.121 31.823 -0.288 0.000 0.676 85 V HN 0.798 nan 8.190 nan 0.000 0.469 86 T N -1.703 112.849 114.554 -0.003 0.000 3.160 86 T HA 0.261 4.612 4.350 0.002 0.000 0.257 86 T C 0.455 175.219 174.700 0.106 0.000 1.147 86 T CA 0.361 62.543 62.100 0.138 0.000 1.064 86 T CB -0.627 68.419 68.868 0.296 0.000 0.949 86 T HN 0.475 nan 8.240 nan 0.000 0.526 87 L N 1.223 122.493 121.223 0.078 0.000 2.377 87 L HA 0.419 4.760 4.340 0.002 0.000 0.270 87 L C 0.889 177.769 176.870 0.016 0.000 0.991 87 L CA -0.665 54.205 54.840 0.049 0.000 0.851 87 L CB 1.940 44.031 42.059 0.054 0.000 1.218 87 L HN -0.019 nan 8.230 nan 0.000 0.420 88 S N 1.346 117.052 115.700 0.011 0.000 2.423 88 S HA -0.095 4.376 4.470 0.002 0.000 0.231 88 S C 0.516 175.113 174.600 -0.004 0.000 1.014 88 S CA 0.937 59.137 58.200 -0.001 0.000 0.965 88 S CB -0.104 63.097 63.200 0.002 0.000 0.785 88 S HN 0.750 nan 8.310 nan 0.000 0.495 89 Q N 0.579 120.379 119.800 -0.001 0.000 2.413 89 Q HA 0.555 4.896 4.340 0.002 0.000 0.276 89 Q C -3.233 172.764 176.000 -0.005 0.000 1.099 89 Q CA -2.528 53.271 55.803 -0.005 0.000 0.814 89 Q CB 1.285 30.021 28.738 -0.004 0.000 1.379 89 Q HN -0.060 nan 8.270 nan 0.000 0.436 90 P HA -0.006 nan 4.420 nan 0.000 0.272 90 P C -0.900 176.392 177.300 -0.014 0.000 1.223 90 P CA -0.323 62.765 63.100 -0.020 0.000 0.784 90 P CB 0.939 32.620 31.700 -0.032 0.000 0.923 91 K N 2.241 122.630 120.400 -0.018 0.000 2.159 91 K HA 0.520 4.841 4.320 0.002 0.000 0.266 91 K C -0.417 176.174 176.600 -0.014 0.000 0.975 91 K CA -0.717 55.564 56.287 -0.009 0.000 0.865 91 K CB 0.101 32.599 32.500 -0.004 0.000 1.087 91 K HN 0.419 nan 8.250 nan 0.000 0.446 92 I N 3.362 123.931 120.570 -0.001 0.000 2.389 92 I HA 0.406 4.577 4.170 0.002 0.000 0.288 92 I C -0.721 175.411 176.117 0.024 0.000 0.999 92 I CA -1.132 60.170 61.300 0.004 0.000 1.129 92 I CB 2.241 40.243 38.000 0.003 0.000 1.288 92 I HN 0.280 nan 8.210 nan 0.000 0.444 93 V N 5.225 125.161 119.914 0.037 0.000 2.378 93 V HA 0.237 4.358 4.120 0.002 0.000 0.288 93 V C 0.280 176.433 176.094 0.098 0.000 1.016 93 V CA -0.835 61.504 62.300 0.065 0.000 0.840 93 V CB 1.446 33.313 31.823 0.073 0.000 0.994 93 V HN 0.585 nan 8.190 nan 0.000 0.431 94 K N 2.938 123.400 120.400 0.103 0.000 2.355 94 K HA 0.065 4.386 4.320 0.002 0.000 0.270 94 K C -0.399 176.336 176.600 0.224 0.000 1.003 94 K CA -0.577 55.795 56.287 0.142 0.000 0.957 94 K CB 0.641 33.199 32.500 0.096 0.000 0.939 94 K HN 0.707 nan 8.250 nan 0.000 0.482 95 W N 3.986 125.336 121.300 0.083 0.000 2.546 95 W HA 0.149 4.810 4.660 0.002 0.000 0.323 95 W C -0.220 176.360 176.519 0.102 0.000 1.272 95 W CA -1.086 56.316 57.345 0.095 0.000 1.404 95 W CB -0.316 29.210 29.460 0.111 0.000 1.411 95 W HN 0.630 nan 8.180 nan 0.000 0.480 96 D N 6.204 126.531 120.400 -0.121 0.000 2.336 96 D HA 0.116 4.757 4.640 0.002 0.000 0.249 96 D C 0.700 176.611 176.300 -0.649 0.000 1.213 96 D CA -0.238 53.578 54.000 -0.307 0.000 0.870 96 D CB 0.613 41.360 40.800 -0.088 0.000 1.076 96 D HN 0.578 nan 8.370 nan 0.000 0.483 97 R N 2.585 122.493 120.500 -0.987 0.000 2.896 97 R HA 0.208 4.549 4.340 0.002 0.000 0.283 97 R C 0.476 176.633 176.300 -0.238 0.000 1.201 97 R CA 0.234 55.851 56.100 -0.805 0.000 1.178 97 R CB -0.073 29.717 30.300 -0.850 0.000 1.152 97 R HN 0.429 nan 8.270 nan 0.000 0.590 98 D N -3.311 117.052 120.400 -0.063 0.000 3.041 98 D HA -0.308 4.333 4.640 0.002 0.000 0.214 98 D C -0.243 176.078 176.300 0.036 0.000 1.153 98 D CA 1.974 55.979 54.000 0.008 0.000 0.972 98 D CB -0.895 39.893 40.800 -0.020 0.000 1.126 98 D HN 0.488 nan 8.370 nan 0.000 0.400 99 M N 0.000 119.641 119.600 0.069 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.362 55.300 0.103 0.000 0.988 99 M CB 0.000 32.672 32.600 0.121 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411