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 2hql_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLNRVFLEGE IESSCWSVKK TGFLVTIKQM RFFGERLFTD YYVIYANGQL DATA SEQUENCE AYELEKHTKK YKTISIEGIL RTYXXXXXXI WKTTIEIVKI FNPKNEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 L N 4.619 125.842 121.223 0.001 0.000 2.559 2 L HA 0.184 4.524 4.340 0.000 0.000 0.274 2 L C -0.164 176.700 176.870 -0.010 0.000 1.205 2 L CA 0.637 55.477 54.840 -0.000 0.000 0.907 2 L CB 0.097 42.159 42.059 0.004 0.000 1.153 2 L HN 0.780 nan 8.230 nan 0.000 0.490 3 N N 3.760 122.446 118.700 -0.024 0.000 3.506 3 N HA 0.089 4.829 4.740 0.000 0.000 0.174 3 N C -1.511 173.945 175.510 -0.090 0.000 1.488 3 N CA -0.483 52.541 53.050 -0.044 0.000 0.834 3 N CB 0.500 38.968 38.487 -0.031 0.000 1.677 3 N HN 0.403 nan 8.380 nan 0.000 0.654 4 R N 1.012 121.440 120.500 -0.120 0.000 2.393 4 R HA 0.571 4.911 4.340 0.000 0.000 0.315 4 R C -0.786 175.282 176.300 -0.388 0.000 0.952 4 R CA -0.714 55.222 56.100 -0.274 0.000 0.842 4 R CB 1.864 32.054 30.300 -0.183 0.000 1.163 4 R HN 0.080 nan 8.270 nan 0.000 0.450 5 V N 4.870 124.458 119.914 -0.543 0.000 2.407 5 V HA 0.464 4.584 4.120 0.000 0.000 0.291 5 V C -0.911 174.840 176.094 -0.571 0.000 1.018 5 V CA -0.711 61.332 62.300 -0.428 0.000 0.842 5 V CB 1.301 32.985 31.823 -0.231 0.000 0.996 5 V HN 0.479 nan 8.190 nan 0.000 0.426 6 F N 6.068 126.025 119.950 0.013 0.000 2.375 6 F HA 0.791 5.318 4.527 0.000 0.000 0.361 6 F C -0.285 175.519 175.800 0.006 0.000 1.117 6 F CA -0.698 57.345 58.000 0.071 0.000 1.037 6 F CB 1.634 40.686 39.000 0.088 0.000 1.192 6 F HN 0.333 nan 8.300 nan 0.000 0.452 7 L N 3.951 125.251 121.223 0.127 0.000 2.472 7 L HA 0.603 4.943 4.340 0.000 0.000 0.260 7 L C -1.235 175.655 176.870 0.034 0.000 0.963 7 L CA -0.383 54.456 54.840 -0.001 0.000 0.829 7 L CB 2.266 44.210 42.059 -0.192 0.000 1.348 7 L HN 0.712 nan 8.230 nan 0.000 0.408 8 E N 2.935 123.151 120.200 0.025 0.000 2.293 8 E HA 0.889 5.240 4.350 0.000 0.000 0.270 8 E C -0.907 175.730 176.600 0.063 0.000 0.879 8 E CA -0.963 55.471 56.400 0.056 0.000 0.756 8 E CB 2.427 32.170 29.700 0.071 0.000 1.208 8 E HN 0.818 nan 8.360 nan 0.000 0.428 9 G N 1.119 109.973 108.800 0.089 0.000 2.601 9 G HA2 0.247 4.207 3.960 0.000 0.000 0.291 9 G HA3 0.247 4.207 3.960 0.000 0.000 0.291 9 G C -1.624 173.353 174.900 0.129 0.000 1.456 9 G CA -0.916 44.259 45.100 0.126 0.000 0.804 9 G HN 0.673 nan 8.290 nan 0.000 0.499 10 E N 0.243 120.522 120.200 0.131 0.000 2.360 10 E HA 0.334 4.684 4.350 0.000 0.000 0.269 10 E C -0.182 176.505 176.600 0.145 0.000 1.022 10 E CA -0.592 55.887 56.400 0.132 0.000 0.887 10 E CB 0.646 30.415 29.700 0.116 0.000 0.990 10 E HN 0.249 nan 8.360 nan 0.000 0.426 11 I N 4.337 124.995 120.570 0.146 0.000 2.648 11 I HA -0.056 4.115 4.170 0.000 0.000 0.284 11 I C 1.151 177.343 176.117 0.125 0.000 1.153 11 I CA 0.641 62.023 61.300 0.137 0.000 1.426 11 I CB 1.048 39.137 38.000 0.148 0.000 1.381 11 I HN 0.737 nan 8.210 nan 0.000 0.571 12 E N 3.647 123.915 120.200 0.114 0.000 2.279 12 E HA 0.163 4.513 4.350 0.000 0.000 0.199 12 E C 0.036 176.663 176.600 0.046 0.000 0.893 12 E CA 0.753 57.212 56.400 0.098 0.000 0.978 12 E CB 0.475 30.253 29.700 0.129 0.000 0.964 12 E HN 0.701 nan 8.360 nan 0.000 0.486 13 S N -1.502 114.210 115.700 0.019 0.000 2.727 13 S HA 0.763 5.233 4.470 0.000 0.000 0.278 13 S C -0.886 173.673 174.600 -0.067 0.000 1.186 13 S CA -0.229 57.963 58.200 -0.013 0.000 0.836 13 S CB 1.178 64.353 63.200 -0.040 0.000 1.186 13 S HN 0.570 nan 8.310 nan 0.000 0.499 14 S N -1.095 114.534 115.700 -0.118 0.000 2.597 14 S HA 0.799 5.269 4.470 0.000 0.000 0.274 14 S C -0.744 173.665 174.600 -0.319 0.000 1.132 14 S CA -0.439 57.559 58.200 -0.336 0.000 0.835 14 S CB 0.493 63.456 63.200 -0.394 0.000 1.092 14 S HN 2.598 nan 8.310 nan 0.000 0.457 15 C N -1.496 117.447 119.300 -0.595 0.000 3.253 15 C HA 0.832 5.293 4.460 0.000 0.000 0.342 15 C C -1.824 172.978 174.990 -0.313 0.000 1.306 15 C CA -0.951 57.926 59.018 -0.234 0.000 1.207 15 C CB -0.664 27.021 27.740 -0.092 0.000 1.479 15 C HN 1.043 nan 8.230 nan 0.000 0.469 16 W N 2.301 123.626 121.300 0.041 0.000 2.375 16 W HA 0.601 5.262 4.660 0.001 0.000 0.336 16 W C 1.077 177.594 176.519 -0.004 0.000 1.160 16 W CA 0.639 58.037 57.345 0.089 0.000 1.266 16 W CB 1.618 31.163 29.460 0.141 0.000 1.195 16 W HN 1.026 nan 8.180 nan 0.000 0.599 17 S N 0.108 115.947 115.700 0.232 0.000 2.598 17 S HA -0.014 4.456 4.470 0.000 0.000 0.256 17 S C 0.777 175.449 174.600 0.120 0.000 1.350 17 S CA -0.608 57.650 58.200 0.097 0.000 0.984 17 S CB 0.499 63.723 63.200 0.041 0.000 0.930 17 S HN 0.389 nan 8.310 nan 0.000 0.577 18 V N 1.021 120.966 119.914 0.052 0.000 2.469 18 V HA -0.115 4.006 4.120 0.000 0.000 0.251 18 V C 2.266 178.389 176.094 0.048 0.000 1.064 18 V CA 2.259 64.585 62.300 0.043 0.000 1.066 18 V CB -0.887 30.945 31.823 0.015 0.000 0.667 18 V HN 0.950 nan 8.190 nan 0.000 0.461 19 K N 0.044 120.475 120.400 0.053 0.000 2.493 19 K HA 0.072 4.393 4.320 0.000 0.000 0.207 19 K C 0.292 176.939 176.600 0.078 0.000 1.033 19 K CA -0.210 56.105 56.287 0.047 0.000 1.161 19 K CB 0.048 32.566 32.500 0.030 0.000 0.873 19 K HN 0.182 nan 8.250 nan 0.000 0.491 20 K N -0.012 120.475 120.400 0.144 0.000 2.960 20 K HA -0.196 4.125 4.320 0.000 0.000 0.259 20 K C 0.481 177.277 176.600 0.326 0.000 1.025 20 K CA 1.273 57.690 56.287 0.217 0.000 0.756 20 K CB -2.155 30.249 32.500 -0.160 0.000 1.221 20 K HN 0.356 nan 8.250 nan 0.000 0.483 21 T N -0.900 113.812 114.554 0.264 0.000 2.821 21 T HA 0.001 4.351 4.350 0.000 0.000 0.267 21 T C 1.134 176.001 174.700 0.279 0.000 1.046 21 T CA 1.381 63.606 62.100 0.208 0.000 1.139 21 T CB 0.179 69.105 68.868 0.097 0.000 0.871 21 T HN 0.545 nan 8.240 nan 0.000 0.454 22 G N -0.178 108.790 108.800 0.280 0.000 2.692 22 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 22 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 22 G C -2.066 172.670 174.900 -0.272 0.000 1.423 22 G CA -0.834 44.313 45.100 0.079 0.000 0.843 22 G HN 0.103 nan 8.290 nan 0.000 0.486 23 F N 1.085 120.538 119.950 -0.828 0.000 2.388 23 F HA 0.696 5.223 4.527 0.000 0.000 0.358 23 F C -0.774 174.748 175.800 -0.463 0.000 1.122 23 F CA -1.305 56.032 58.000 -1.104 0.000 1.056 23 F CB 1.267 39.420 39.000 -1.411 0.000 1.155 23 F HN 0.163 nan 8.300 nan 0.000 0.461 24 L N 6.642 127.397 121.223 -0.780 0.000 2.289 24 L HA 0.588 4.928 4.340 0.000 0.000 0.285 24 L C -0.662 175.838 176.870 -0.616 0.000 1.049 24 L CA -0.564 53.981 54.840 -0.492 0.000 0.804 24 L CB 1.492 43.367 42.059 -0.305 0.000 1.195 24 L HN 0.326 nan 8.230 nan 0.000 0.428 25 V N 1.426 121.140 119.914 -0.333 0.000 2.540 25 V HA 0.492 4.612 4.120 0.000 0.000 0.302 25 V C -0.078 175.973 176.094 -0.071 0.000 1.035 25 V CA -0.665 61.498 62.300 -0.227 0.000 0.873 25 V CB 2.021 33.773 31.823 -0.118 0.000 0.992 25 V HN 0.754 nan 8.190 nan 0.000 0.428 26 T N 6.094 120.626 114.554 -0.037 0.000 2.733 26 T HA 0.605 4.956 4.350 0.000 0.000 0.294 26 T C -0.275 174.498 174.700 0.121 0.000 0.956 26 T CA -0.072 62.056 62.100 0.047 0.000 0.987 26 T CB 0.662 69.536 68.868 0.010 0.000 0.920 26 T HN 0.272 nan 8.240 nan 0.000 0.470 27 I N 3.554 124.238 120.570 0.190 0.000 2.676 27 I HA 0.566 4.736 4.170 0.000 0.000 0.309 27 I C 0.139 176.432 176.117 0.294 0.000 0.990 27 I CA -0.708 60.729 61.300 0.230 0.000 1.168 27 I CB 1.493 39.624 38.000 0.219 0.000 1.343 27 I HN 0.623 nan 8.210 nan 0.000 0.482 28 K N 3.595 124.137 120.400 0.236 0.000 2.532 28 K HA 0.727 5.047 4.320 0.000 0.000 0.265 28 K C -1.599 175.074 176.600 0.122 0.000 0.948 28 K CA -0.992 55.356 56.287 0.102 0.000 0.842 28 K CB 1.934 34.444 32.500 0.016 0.000 1.392 28 K HN 0.487 nan 8.250 nan 0.000 0.436 29 Q N 2.057 121.895 119.800 0.063 0.000 2.347 29 Q HA 0.453 4.793 4.340 0.000 0.000 0.271 29 Q C -1.209 174.814 176.000 0.038 0.000 1.064 29 Q CA -0.817 55.056 55.803 0.116 0.000 0.800 29 Q CB 2.785 31.673 28.738 0.250 0.000 1.304 29 Q HN 0.551 nan 8.270 nan 0.000 0.438 30 M N 2.286 121.923 119.600 0.062 0.000 2.311 30 M HA 0.660 5.140 4.480 0.000 0.000 0.325 30 M C -0.629 175.729 176.300 0.097 0.000 1.061 30 M CA -0.739 54.602 55.300 0.068 0.000 0.957 30 M CB 2.151 34.783 32.600 0.055 0.000 1.646 30 M HN 0.476 nan 8.290 nan 0.000 0.434 31 R N 2.591 123.163 120.500 0.119 0.000 2.710 31 R HA 0.689 5.029 4.340 0.000 0.000 0.270 31 R C -1.971 174.314 176.300 -0.026 0.000 1.021 31 R CA -0.622 55.467 56.100 -0.018 0.000 0.889 31 R CB 1.467 31.629 30.300 -0.229 0.000 1.243 31 R HN 0.570 nan 8.270 nan 0.000 0.464 32 F N 1.226 120.997 119.950 -0.297 0.000 2.420 32 F HA 0.689 5.216 4.527 0.000 0.000 0.342 32 F C -1.202 174.320 175.800 -0.464 0.000 1.113 32 F CA -1.149 56.734 58.000 -0.195 0.000 1.059 32 F CB 0.818 39.741 39.000 -0.128 0.000 1.128 32 F HN 0.230 nan 8.300 nan 0.000 0.475 33 F N 3.431 123.510 119.950 0.215 0.000 2.691 33 F HA 0.579 5.106 4.527 0.000 0.000 0.371 33 F C 0.853 176.777 175.800 0.206 0.000 1.159 33 F CA -0.508 57.552 58.000 0.100 0.000 1.174 33 F CB 1.250 40.241 39.000 -0.016 0.000 1.419 33 F HN 1.042 nan 8.300 nan 0.000 0.514 34 G N 2.060 111.030 108.800 0.283 0.000 2.675 34 G HA2 -0.310 3.650 3.960 0.000 0.000 0.312 34 G HA3 -0.310 3.650 3.960 0.000 0.000 0.312 34 G C 0.483 175.509 174.900 0.211 0.000 1.186 34 G CA 0.171 45.406 45.100 0.225 0.000 0.965 34 G HN 0.512 nan 8.290 nan 0.000 0.548 35 E N 2.864 123.178 120.200 0.190 0.000 2.325 35 E HA 0.291 4.641 4.350 0.000 0.000 0.295 35 E C 1.409 178.100 176.600 0.151 0.000 1.461 35 E CA 0.078 56.559 56.400 0.134 0.000 1.698 35 E CB 0.124 29.882 29.700 0.096 0.000 1.496 35 E HN 0.620 nan 8.360 nan 0.000 0.474 36 R N 0.077 120.708 120.500 0.219 0.000 3.453 36 R HA -0.079 4.261 4.340 0.000 0.000 0.168 36 R C 0.174 176.502 176.300 0.046 0.000 0.688 36 R CA -0.488 55.778 56.100 0.275 0.000 1.349 36 R CB -0.499 29.994 30.300 0.322 0.000 0.630 36 R HN 0.133 nan 8.270 nan 0.000 0.482 37 L N -1.191 120.119 121.223 0.145 0.000 2.975 37 L HA -0.097 4.243 4.340 0.000 0.000 0.628 37 L C -1.548 175.260 176.870 -0.102 0.000 1.006 37 L CA 0.881 55.756 54.840 0.058 0.000 1.321 37 L CB -0.734 41.318 42.059 -0.011 0.000 1.705 37 L HN 0.572 nan 8.230 nan 0.000 0.822 38 F N 2.746 122.794 119.950 0.164 0.000 2.499 38 F HA 0.544 5.071 4.527 0.000 0.000 0.333 38 F C 0.673 176.502 175.800 0.049 0.000 1.138 38 F CA -0.197 57.882 58.000 0.132 0.000 0.945 38 F CB 2.017 41.162 39.000 0.242 0.000 1.181 38 F HN 0.353 nan 8.300 nan 0.000 0.435 39 T N 3.542 118.132 114.554 0.060 0.000 2.771 39 T HA 0.333 4.683 4.350 0.000 0.000 0.281 39 T C -0.720 173.766 174.700 -0.355 0.000 0.982 39 T CA -0.680 61.328 62.100 -0.153 0.000 0.978 39 T CB 0.234 68.954 68.868 -0.247 0.000 0.930 39 T HN 0.458 nan 8.240 nan 0.000 0.447 40 D N 3.660 123.811 120.400 -0.415 0.000 2.163 40 D HA 0.275 4.915 4.640 0.000 0.000 0.248 40 D C -0.980 174.754 176.300 -0.943 0.000 1.035 40 D CA -0.081 53.563 54.000 -0.593 0.000 0.872 40 D CB 1.228 41.728 40.800 -0.501 0.000 1.183 40 D HN 0.530 nan 8.370 nan 0.000 0.445 41 Y N 1.273 121.259 120.300 -0.524 0.000 2.328 41 Y HA 0.288 4.838 4.550 0.001 0.000 0.333 41 Y C -0.559 175.087 175.900 -0.423 0.000 0.958 41 Y CA -0.785 57.095 58.100 -0.367 0.000 1.167 41 Y CB 0.894 39.261 38.460 -0.155 0.000 1.151 41 Y HN 0.194 nan 8.280 nan 0.000 0.470 42 Y N 1.548 121.945 120.300 0.163 0.000 2.364 42 Y HA 0.617 5.167 4.550 0.000 0.000 0.340 42 Y C -0.443 175.510 175.900 0.088 0.000 0.975 42 Y CA -1.468 56.693 58.100 0.102 0.000 1.089 42 Y CB 1.398 39.898 38.460 0.067 0.000 1.192 42 Y HN 0.216 nan 8.280 nan 0.000 0.454 43 V N 5.686 125.732 119.914 0.220 0.000 2.350 43 V HA 0.420 4.540 4.120 0.000 0.000 0.276 43 V C 0.114 176.297 176.094 0.149 0.000 1.028 43 V CA -0.712 61.669 62.300 0.134 0.000 0.860 43 V CB 0.496 32.369 31.823 0.084 0.000 0.990 43 V HN 0.678 nan 8.190 nan 0.000 0.453 44 I N 3.654 124.289 120.570 0.108 0.000 2.750 44 I HA 0.932 5.103 4.170 0.000 0.000 0.308 44 I C -0.750 175.446 176.117 0.132 0.000 1.016 44 I CA -0.861 60.501 61.300 0.104 0.000 1.098 44 I CB 2.164 40.172 38.000 0.013 0.000 1.279 44 I HN 0.678 nan 8.210 nan 0.000 0.454 45 Y N 2.203 122.439 120.300 -0.106 0.000 2.656 45 Y HA 0.883 5.433 4.550 0.000 0.000 0.334 45 Y C -1.627 174.202 175.900 -0.119 0.000 1.179 45 Y CA -1.338 56.674 58.100 -0.146 0.000 1.050 45 Y CB 0.977 39.340 38.460 -0.162 0.000 1.308 45 Y HN 0.938 nan 8.280 nan 0.000 0.456 46 A N 2.669 125.375 122.820 -0.190 0.000 2.455 46 A HA 0.689 5.009 4.320 0.000 0.000 0.300 46 A C -1.590 175.945 177.584 -0.082 0.000 1.040 46 A CA -0.921 50.964 52.037 -0.254 0.000 0.697 46 A CB 1.352 20.252 19.000 -0.167 0.000 1.265 46 A HN 0.767 nan 8.150 nan 0.000 0.407 47 N N 0.099 118.770 118.700 -0.049 0.000 2.563 47 N HA 0.693 5.434 4.740 0.000 0.000 0.288 47 N C 1.049 176.601 175.510 0.070 0.000 1.246 47 N CA 0.730 53.818 53.050 0.062 0.000 0.946 47 N CB 1.473 40.018 38.487 0.096 0.000 1.213 47 N HN 1.469 nan 8.380 nan 0.000 0.578 48 G N 0.768 109.647 108.800 0.132 0.000 2.611 48 G HA2 -0.387 3.573 3.960 0.000 0.000 0.301 48 G HA3 -0.387 3.573 3.960 0.000 0.000 0.301 48 G C 0.748 175.788 174.900 0.233 0.000 1.233 48 G CA 1.025 46.221 45.100 0.159 0.000 0.993 48 G HN 0.613 nan 8.290 nan 0.000 0.553 49 Q N -0.913 118.997 119.800 0.184 0.000 2.187 49 Q HA 0.191 4.531 4.340 0.000 0.000 0.199 49 Q C 2.706 178.819 176.000 0.189 0.000 0.957 49 Q CA 1.493 57.426 55.803 0.217 0.000 0.857 49 Q CB -0.166 28.644 28.738 0.120 0.000 0.929 49 Q HN 0.551 nan 8.270 nan 0.000 0.453 50 L N 0.285 121.564 121.223 0.094 0.000 2.275 50 L HA -0.007 4.333 4.340 0.000 0.000 0.215 50 L C 1.985 178.865 176.870 0.017 0.000 1.119 50 L CA 1.587 56.450 54.840 0.038 0.000 0.790 50 L CB -0.611 41.432 42.059 -0.027 0.000 0.919 50 L HN 0.244 nan 8.230 nan 0.000 0.443 51 A N -1.082 121.742 122.820 0.007 0.000 1.883 51 A HA -0.256 4.064 4.320 0.000 0.000 0.217 51 A C 2.042 179.494 177.584 -0.219 0.000 1.186 51 A CA 2.030 53.975 52.037 -0.154 0.000 0.624 51 A CB -1.008 17.875 19.000 -0.194 0.000 0.822 51 A HN 0.519 nan 8.150 nan 0.000 0.444 52 Y N 0.104 120.468 120.300 0.106 0.000 2.439 52 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 52 Y C 2.391 178.290 175.900 -0.002 0.000 1.130 52 Y CA 1.250 59.395 58.100 0.075 0.000 1.254 52 Y CB -0.191 38.338 38.460 0.115 0.000 1.000 52 Y HN 0.438 nan 8.280 nan 0.000 0.554 53 E N 0.089 120.375 120.200 0.144 0.000 2.072 53 E HA -0.175 4.175 4.350 0.000 0.000 0.190 53 E C 2.136 178.784 176.600 0.079 0.000 0.982 53 E CA 0.794 57.255 56.400 0.102 0.000 0.803 53 E CB -0.255 29.494 29.700 0.083 0.000 0.755 53 E HN 0.393 nan 8.360 nan 0.000 0.453 54 L N 1.324 122.563 121.223 0.027 0.000 1.989 54 L HA -0.263 4.077 4.340 0.000 0.000 0.211 54 L C 2.622 179.522 176.870 0.051 0.000 1.071 54 L CA 1.771 56.639 54.840 0.047 0.000 0.749 54 L CB -0.256 41.834 42.059 0.053 0.000 0.890 54 L HN 0.191 nan 8.230 nan 0.000 0.431 55 E N 0.009 120.051 120.200 -0.263 0.000 2.097 55 E HA -0.299 4.051 4.350 0.000 0.000 0.196 55 E C 2.147 178.677 176.600 -0.116 0.000 1.000 55 E CA 1.719 57.763 56.400 -0.593 0.000 0.804 55 E CB 0.036 29.167 29.700 -0.949 0.000 0.740 55 E HN 0.434 nan 8.360 nan 0.000 0.454 56 K N -0.324 120.067 120.400 -0.015 0.000 2.002 56 K HA -0.211 4.110 4.320 0.000 0.000 0.209 56 K C 2.441 179.086 176.600 0.076 0.000 1.048 56 K CA 1.454 57.762 56.287 0.035 0.000 0.930 56 K CB -0.491 32.039 32.500 0.050 0.000 0.714 56 K HN 0.304 nan 8.250 nan 0.000 0.438 57 H N 0.863 119.959 119.070 0.044 0.000 2.357 57 H HA -0.143 4.414 4.556 0.000 0.000 0.296 57 H C 1.760 177.153 175.328 0.107 0.000 1.108 57 H CA 1.814 57.925 56.048 0.106 0.000 1.273 57 H CB -0.159 29.703 29.762 0.166 0.000 1.367 57 H HN 0.061 nan 8.280 nan 0.000 0.498 58 T N 0.389 115.159 114.554 0.360 0.000 3.025 58 T HA -0.056 4.294 4.350 0.000 0.000 0.270 58 T C 1.559 176.356 174.700 0.162 0.000 1.126 58 T CA 1.017 63.298 62.100 0.302 0.000 1.105 58 T CB -0.040 69.019 68.868 0.318 0.000 0.884 58 T HN 0.445 nan 8.240 nan 0.000 0.522 59 K N 0.152 120.592 120.400 0.067 0.000 2.358 59 K HA 0.144 4.464 4.320 0.000 0.000 0.200 59 K C 1.672 178.211 176.600 -0.101 0.000 1.030 59 K CA 0.182 56.471 56.287 0.003 0.000 1.097 59 K CB 0.483 32.986 32.500 0.005 0.000 0.862 59 K HN 0.375 nan 8.250 nan 0.000 0.534 60 K N -0.902 119.350 120.400 -0.245 0.000 2.438 60 K HA 0.144 4.464 4.320 0.000 0.000 0.206 60 K C -0.587 175.561 176.600 -0.752 0.000 1.081 60 K CA -0.236 55.734 56.287 -0.528 0.000 1.053 60 K CB 0.514 32.564 32.500 -0.750 0.000 0.908 60 K HN -0.158 nan 8.250 nan 0.000 0.556 61 Y N 0.539 120.802 120.300 -0.061 0.000 2.562 61 Y HA 0.358 4.908 4.550 0.001 0.000 0.345 61 Y C 0.109 176.061 175.900 0.087 0.000 1.045 61 Y CA -1.522 56.569 58.100 -0.015 0.000 1.028 61 Y CB 2.252 40.650 38.460 -0.103 0.000 1.297 61 Y HN -0.218 nan 8.280 nan 0.000 0.463 62 K N 0.591 121.154 120.400 0.272 0.000 2.399 62 K HA 0.268 4.588 4.320 0.000 0.000 0.204 62 K C -0.796 175.921 176.600 0.194 0.000 1.023 62 K CA 0.223 56.627 56.287 0.195 0.000 1.127 62 K CB 0.368 32.952 32.500 0.140 0.000 0.856 62 K HN 0.816 nan 8.250 nan 0.000 0.514 63 T N -1.838 112.861 114.554 0.241 0.000 2.956 63 T HA 0.515 4.865 4.350 0.000 0.000 0.312 63 T C -0.896 173.957 174.700 0.256 0.000 1.151 63 T CA -0.795 61.419 62.100 0.190 0.000 1.024 63 T CB 1.938 70.876 68.868 0.117 0.000 1.140 63 T HN 0.070 nan 8.240 nan 0.000 0.473 64 I N 0.815 121.485 120.570 0.166 0.000 2.802 64 I HA 0.683 4.853 4.170 0.000 0.000 0.298 64 I C -1.337 174.813 176.117 0.056 0.000 1.176 64 I CA -0.599 60.750 61.300 0.082 0.000 1.025 64 I CB 2.264 40.188 38.000 -0.126 0.000 1.243 64 I HN 0.828 nan 8.210 nan 0.000 0.424 65 S N 6.971 122.719 115.700 0.080 0.000 2.532 65 S HA 0.765 5.235 4.470 0.000 0.000 0.299 65 S C -0.794 173.923 174.600 0.195 0.000 1.105 65 S CA -0.504 57.809 58.200 0.189 0.000 1.018 65 S CB 1.650 65.009 63.200 0.265 0.000 1.021 65 S HN 0.525 nan 8.310 nan 0.000 0.483 66 I N -0.718 119.939 120.570 0.144 0.000 3.191 66 I HA 0.721 4.891 4.170 0.000 0.000 0.313 66 I C -0.851 175.201 176.117 -0.108 0.000 1.193 66 I CA -0.930 60.274 61.300 -0.160 0.000 0.968 66 I CB 1.902 39.789 38.000 -0.189 0.000 1.262 66 I HN 0.562 nan 8.210 nan 0.000 0.456 67 E N 1.311 121.276 120.200 -0.391 0.000 2.145 67 E HA 0.713 5.063 4.350 0.000 0.000 0.262 67 E C -0.783 175.641 176.600 -0.293 0.000 0.883 67 E CA -0.610 55.639 56.400 -0.253 0.000 0.748 67 E CB 1.330 30.925 29.700 -0.176 0.000 1.140 67 E HN 1.010 nan 8.360 nan 0.000 0.417 68 G N 3.532 112.154 108.800 -0.297 0.000 3.176 68 G HA2 0.659 4.619 3.960 0.000 0.000 0.272 68 G HA3 0.659 4.619 3.960 0.000 0.000 0.272 68 G C -1.044 173.724 174.900 -0.219 0.000 1.349 68 G CA -0.667 44.290 45.100 -0.239 0.000 0.953 68 G HN 0.521 nan 8.290 nan 0.000 0.559 69 I N 0.463 120.942 120.570 -0.153 0.000 2.534 69 I HA 0.280 4.450 4.170 0.000 0.000 0.288 69 I C -0.370 175.729 176.117 -0.029 0.000 1.077 69 I CA -0.503 60.737 61.300 -0.099 0.000 1.051 69 I CB 2.253 40.205 38.000 -0.081 0.000 1.234 69 I HN 0.200 nan 8.210 nan 0.000 0.425 70 L N 6.534 127.746 121.223 -0.018 0.000 2.485 70 L HA 0.244 4.585 4.340 0.000 0.000 0.275 70 L C -0.013 176.904 176.870 0.078 0.000 1.207 70 L CA 0.247 55.107 54.840 0.033 0.000 0.855 70 L CB 0.048 42.116 42.059 0.016 0.000 1.114 70 L HN 0.523 nan 8.230 nan 0.000 0.485 71 R N 0.720 121.301 120.500 0.134 0.000 2.734 71 R HA 0.608 4.948 4.340 0.000 0.000 0.271 71 R C -0.808 175.622 176.300 0.216 0.000 1.021 71 R CA -0.779 55.429 56.100 0.181 0.000 0.893 71 R CB 1.997 32.444 30.300 0.245 0.000 1.244 71 R HN 0.718 nan 8.270 nan 0.000 0.464 72 T N -1.857 112.854 114.554 0.262 0.000 2.865 72 T HA 0.863 5.213 4.350 0.000 0.000 0.294 72 T C -0.920 174.034 174.700 0.424 0.000 1.119 72 T CA -0.693 61.582 62.100 0.292 0.000 1.007 72 T CB 1.994 71.026 68.868 0.273 0.000 1.225 72 T HN 0.611 nan 8.240 nan 0.000 0.515 81 W N 3.695 124.897 121.300 -0.164 0.000 2.438 81 W HA 0.721 5.382 4.660 0.001 0.000 0.324 81 W C -0.313 176.027 176.519 -0.297 0.000 1.119 81 W CA -0.097 57.101 57.345 -0.244 0.000 1.221 81 W CB 1.155 30.521 29.460 -0.157 0.000 1.253 81 W HN 0.022 nan 8.180 nan 0.000 0.555 82 K N 1.238 121.449 120.400 -0.315 0.000 2.385 82 K HA 0.625 4.945 4.320 0.000 0.000 0.248 82 K C -0.837 175.660 176.600 -0.171 0.000 0.955 82 K CA -1.028 55.094 56.287 -0.275 0.000 0.816 82 K CB 2.188 34.453 32.500 -0.393 0.000 1.250 82 K HN 0.169 nan 8.250 nan 0.000 0.434 83 T N 1.485 116.038 114.554 -0.002 0.000 2.771 83 T HA 0.407 4.757 4.350 0.000 0.000 0.281 83 T C -0.526 174.266 174.700 0.153 0.000 0.982 83 T CA -0.409 61.747 62.100 0.093 0.000 0.978 83 T CB 1.337 70.255 68.868 0.084 0.000 0.930 83 T HN 0.437 nan 8.240 nan 0.000 0.447 84 T N 2.583 117.269 114.554 0.221 0.000 2.901 84 T HA 0.583 4.933 4.350 0.000 0.000 0.293 84 T C -0.405 174.448 174.700 0.256 0.000 1.084 84 T CA -0.661 61.581 62.100 0.237 0.000 1.008 84 T CB 1.169 70.160 68.868 0.206 0.000 1.170 84 T HN 0.440 nan 8.240 nan 0.000 0.509 85 I N 2.047 122.762 120.570 0.241 0.000 2.337 85 I HA 0.272 4.443 4.170 0.000 0.000 0.285 85 I C 0.510 176.651 176.117 0.040 0.000 1.041 85 I CA -0.562 60.813 61.300 0.125 0.000 1.199 85 I CB 1.041 39.055 38.000 0.024 0.000 1.370 85 I HN 0.645 nan 8.210 nan 0.000 0.470 86 E N 7.015 127.184 120.200 -0.052 0.000 2.415 86 E HA 0.132 4.482 4.350 0.000 0.000 0.260 86 E C -0.432 175.918 176.600 -0.416 0.000 1.016 86 E CA -0.280 55.760 56.400 -0.599 0.000 0.924 86 E CB 0.666 30.130 29.700 -0.393 0.000 0.961 86 E HN 0.492 nan 8.360 nan 0.000 0.459 87 I N 5.398 125.685 120.570 -0.472 0.000 2.452 87 I HA -0.051 4.119 4.170 0.000 0.000 0.287 87 I C 0.838 176.791 176.117 -0.273 0.000 1.079 87 I CA -0.241 60.873 61.300 -0.310 0.000 1.387 87 I CB 1.143 38.985 38.000 -0.263 0.000 1.404 87 I HN 0.535 nan 8.210 nan 0.000 0.522 88 V N 5.589 125.360 119.914 -0.238 0.000 3.431 88 V HA 0.121 4.241 4.120 0.000 0.000 0.253 88 V C 0.400 176.380 176.094 -0.189 0.000 1.184 88 V CA 0.571 62.757 62.300 -0.189 0.000 1.104 88 V CB -0.096 31.630 31.823 -0.162 0.000 0.799 88 V HN 0.757 nan 8.190 nan 0.000 0.462 89 K N 0.311 120.550 120.400 -0.268 0.000 2.570 89 K HA 0.414 4.734 4.320 0.000 0.000 0.256 89 K C -1.813 174.514 176.600 -0.456 0.000 0.939 89 K CA -0.562 55.529 56.287 -0.326 0.000 0.833 89 K CB 1.920 34.194 32.500 -0.377 0.000 1.318 89 K HN 0.069 nan 8.250 nan 0.000 0.433 90 I N 5.408 125.795 120.570 -0.305 0.000 2.307 90 I HA 0.254 4.424 4.170 0.000 0.000 0.289 90 I C -0.379 175.649 176.117 -0.150 0.000 1.021 90 I CA -0.784 60.370 61.300 -0.244 0.000 1.224 90 I CB 0.320 38.254 38.000 -0.110 0.000 1.376 90 I HN 0.470 nan 8.210 nan 0.000 0.470 91 F N 4.527 124.492 119.950 0.026 0.000 2.496 91 F HA 0.059 4.586 4.527 0.000 0.000 0.344 91 F C 1.173 177.008 175.800 0.058 0.000 1.155 91 F CA -0.174 57.849 58.000 0.039 0.000 1.302 91 F CB 0.054 39.070 39.000 0.026 0.000 1.159 91 F HN 0.436 nan 8.300 nan 0.000 0.595 92 N N 4.928 123.791 118.700 0.273 0.000 2.420 92 N HA 0.098 4.838 4.740 0.000 0.000 0.262 92 N C -1.551 173.985 175.510 0.044 0.000 1.144 92 N CA -1.871 51.264 53.050 0.141 0.000 0.952 92 N CB 0.886 39.440 38.487 0.112 0.000 1.081 92 N HN 0.194 nan 8.380 nan 0.000 0.480 93 P HA -0.164 nan 4.420 nan 0.000 0.221 93 P C 0.485 177.710 177.300 -0.126 0.000 1.141 93 P CA 0.960 63.938 63.100 -0.202 0.000 0.794 93 P CB 0.456 31.770 31.700 -0.642 0.000 0.764 94 K N 0.140 120.496 120.400 -0.073 0.000 2.546 94 K HA 0.118 4.439 4.320 0.000 0.000 0.198 94 K C 0.068 176.652 176.600 -0.026 0.000 1.028 94 K CA -0.008 56.261 56.287 -0.031 0.000 1.150 94 K CB -0.541 31.962 32.500 0.004 0.000 0.876 94 K HN 0.253 nan 8.250 nan 0.000 0.508 95 N N -0.470 118.207 118.700 -0.039 0.000 2.357 95 N HA 0.209 4.950 4.740 0.000 0.000 0.284 95 N C -1.487 173.968 175.510 -0.091 0.000 1.236 95 N CA -0.831 52.185 53.050 -0.058 0.000 0.774 95 N CB 1.486 39.939 38.487 -0.057 0.000 1.534 95 N HN -0.106 nan 8.380 nan 0.000 0.478 96 E N 2.217 122.353 120.200 -0.107 0.000 2.167 96 E HA 0.227 4.577 4.350 0.000 0.000 0.247 96 E C 0.212 176.698 176.600 -0.189 0.000 0.961 96 E CA -0.407 55.919 56.400 -0.124 0.000 0.797 96 E CB 0.532 30.177 29.700 -0.091 0.000 1.182 96 E HN 0.410 nan 8.360 nan 0.000 0.437 97 I N 0.000 120.401 120.570 -0.282 0.000 2.984 97 I HA 0.000 4.170 4.170 0.000 0.000 0.288 97 I CA 0.000 61.038 61.300 -0.437 0.000 1.566 97 I CB 0.000 37.560 38.000 -0.733 0.000 1.214 97 I HN 0.000 nan 8.210 nan 0.000 0.494