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_D DATA FIRST_RESID 1 DATA SEQUENCE MLNRVFLEGE IESSCWSVKK TGFLVTIKQM RFFGERLFTD YYVIYANGQL DATA SEQUENCE AYELEKHTKK YKTISIEGIL RTYLERKSEI WKTTIEIVKI FNPKNEIVID DATA SEQUENCE YKEI 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 3.268 124.482 121.223 -0.014 0.000 2.584 2 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 2 L C -0.186 176.668 176.870 -0.027 0.000 1.195 2 L CA 1.175 56.006 54.840 -0.016 0.000 0.920 2 L CB -0.118 41.933 42.059 -0.014 0.000 1.173 2 L HN 0.440 nan 8.230 nan 0.000 0.489 3 N N 5.507 124.187 118.700 -0.033 0.000 2.875 3 N HA 0.300 5.038 4.740 -0.002 0.000 0.253 3 N C -1.603 173.859 175.510 -0.080 0.000 1.296 3 N CA -0.478 52.542 53.050 -0.051 0.000 0.816 3 N CB 0.792 39.251 38.487 -0.047 0.000 1.504 3 N HN 0.674 nan 8.380 nan 0.000 0.582 4 R N 1.792 122.235 120.500 -0.095 0.000 2.502 4 R HA 0.476 4.815 4.340 -0.002 0.000 0.298 4 R C -0.922 175.214 176.300 -0.273 0.000 1.018 4 R CA -0.790 55.194 56.100 -0.194 0.000 0.899 4 R CB 2.167 32.397 30.300 -0.117 0.000 1.181 4 R HN 0.020 nan 8.270 nan 0.000 0.444 5 V N 3.955 123.634 119.914 -0.393 0.000 2.435 5 V HA 0.513 4.631 4.120 -0.002 0.000 0.290 5 V C -0.723 175.052 176.094 -0.532 0.000 1.030 5 V CA -0.581 61.521 62.300 -0.330 0.000 0.881 5 V CB 1.243 32.934 31.823 -0.220 0.000 0.983 5 V HN 0.520 nan 8.190 nan 0.000 0.445 6 F N 5.212 125.147 119.950 -0.026 0.000 2.445 6 F HA 0.719 5.244 4.527 -0.002 0.000 0.348 6 F C -0.226 175.549 175.800 -0.043 0.000 1.125 6 F CA -0.390 57.615 58.000 0.008 0.000 0.983 6 F CB 1.476 40.477 39.000 0.001 0.000 1.198 6 F HN 0.231 nan 8.300 nan 0.000 0.436 7 L N 3.487 124.773 121.223 0.105 0.000 2.466 7 L HA 0.554 4.893 4.340 -0.002 0.000 0.258 7 L C -1.293 175.604 176.870 0.045 0.000 0.973 7 L CA -0.603 54.245 54.840 0.014 0.000 0.826 7 L CB 2.882 44.871 42.059 -0.117 0.000 1.372 7 L HN 0.710 nan 8.230 nan 0.000 0.409 8 E N 2.293 122.511 120.200 0.029 0.000 2.336 8 E HA 0.877 5.226 4.350 -0.002 0.000 0.267 8 E C -0.881 175.743 176.600 0.041 0.000 0.906 8 E CA -0.772 55.654 56.400 0.042 0.000 0.781 8 E CB 2.974 32.694 29.700 0.033 0.000 1.261 8 E HN 0.670 nan 8.360 nan 0.000 0.436 9 G N 0.647 109.477 108.800 0.051 0.000 2.441 9 G HA2 0.300 4.259 3.960 -0.002 0.000 0.294 9 G HA3 0.300 4.259 3.960 -0.002 0.000 0.294 9 G C -1.720 173.212 174.900 0.054 0.000 1.393 9 G CA -0.854 44.278 45.100 0.053 0.000 0.796 9 G HN 0.573 nan 8.290 nan 0.000 0.494 10 E N 0.247 120.466 120.200 0.032 0.000 2.167 10 E HA 0.483 4.832 4.350 -0.002 0.000 0.284 10 E C 0.091 176.722 176.600 0.052 0.000 1.016 10 E CA -0.594 55.828 56.400 0.037 0.000 0.817 10 E CB 0.612 30.312 29.700 0.001 0.000 1.080 10 E HN 0.398 nan 8.360 nan 0.000 0.397 11 I N 5.772 126.395 120.570 0.089 0.000 2.581 11 I HA -0.020 4.148 4.170 -0.002 0.000 0.285 11 I C 1.147 177.317 176.117 0.088 0.000 1.129 11 I CA 0.135 61.496 61.300 0.100 0.000 1.397 11 I CB 0.614 38.702 38.000 0.147 0.000 1.399 11 I HN 0.668 nan 8.210 nan 0.000 0.537 12 E N 3.905 124.159 120.200 0.090 0.000 2.110 12 E HA 0.052 4.401 4.350 -0.002 0.000 0.193 12 E C 0.644 177.292 176.600 0.081 0.000 0.950 12 E CA 0.670 57.135 56.400 0.107 0.000 0.840 12 E CB 0.429 30.242 29.700 0.189 0.000 0.809 12 E HN 0.744 nan 8.360 nan 0.000 0.465 13 S N -0.447 115.288 115.700 0.059 0.000 2.819 13 S HA 0.694 5.163 4.470 -0.002 0.000 0.299 13 S C -0.515 174.065 174.600 -0.035 0.000 1.192 13 S CA -0.225 57.986 58.200 0.019 0.000 0.847 13 S CB 2.176 65.377 63.200 0.001 0.000 1.224 13 S HN 0.157 nan 8.310 nan 0.000 0.537 14 S N -1.173 114.466 115.700 -0.102 0.000 2.622 14 S HA 0.695 5.163 4.470 -0.002 0.000 0.275 14 S C -0.855 173.536 174.600 -0.349 0.000 1.112 14 S CA -0.495 57.514 58.200 -0.318 0.000 0.837 14 S CB 0.358 63.403 63.200 -0.258 0.000 1.082 14 S HN 2.621 nan 8.310 nan 0.000 0.456 15 C N -1.025 117.858 119.300 -0.696 0.000 3.289 15 C HA 0.801 5.259 4.460 -0.002 0.000 0.354 15 C C -1.350 173.387 174.990 -0.423 0.000 1.201 15 C CA -0.928 57.884 59.018 -0.344 0.000 1.199 15 C CB -0.778 26.883 27.740 -0.132 0.000 1.511 15 C HN 1.075 nan 8.230 nan 0.000 0.506 16 W N 1.670 122.977 121.300 0.012 0.000 2.166 16 W HA 0.633 5.292 4.660 -0.001 0.000 0.364 16 W C 0.830 177.346 176.519 -0.007 0.000 1.344 16 W CA 0.097 57.505 57.345 0.105 0.000 1.471 16 W CB 1.144 30.709 29.460 0.175 0.000 1.220 16 W HN 0.884 nan 8.180 nan 0.000 0.666 17 S N -0.041 115.861 115.700 0.337 0.000 2.669 17 S HA 0.117 4.586 4.470 -0.002 0.000 0.270 17 S C 1.011 175.689 174.600 0.130 0.000 1.225 17 S CA -0.873 57.412 58.200 0.141 0.000 0.991 17 S CB 1.306 64.560 63.200 0.090 0.000 0.987 17 S HN 0.336 nan 8.310 nan 0.000 0.552 18 V N 2.136 122.083 119.914 0.056 0.000 2.214 18 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 18 V C 1.650 177.756 176.094 0.021 0.000 1.051 18 V CA 1.732 64.052 62.300 0.033 0.000 1.003 18 V CB -0.555 31.272 31.823 0.008 0.000 0.635 18 V HN 0.749 nan 8.190 nan 0.000 0.447 19 K N 0.132 120.541 120.400 0.014 0.000 2.630 19 K HA 0.084 4.403 4.320 -0.002 0.000 0.204 19 K C 0.274 176.877 176.600 0.004 0.000 1.024 19 K CA -0.084 56.203 56.287 0.001 0.000 1.157 19 K CB -0.238 32.263 32.500 0.002 0.000 0.899 19 K HN 0.381 nan 8.250 nan 0.000 0.501 20 K N 0.464 120.883 120.400 0.031 0.000 3.177 20 K HA -0.200 4.118 4.320 -0.002 0.000 0.266 20 K C 0.585 177.269 176.600 0.140 0.000 0.937 20 K CA 1.003 57.333 56.287 0.071 0.000 0.702 20 K CB -1.753 30.543 32.500 -0.340 0.000 1.365 20 K HN 0.465 nan 8.250 nan 0.000 0.466 21 T N -2.323 112.311 114.554 0.134 0.000 3.072 21 T HA 0.113 4.462 4.350 -0.002 0.000 0.266 21 T C 1.020 175.807 174.700 0.145 0.000 1.127 21 T CA 0.615 62.777 62.100 0.104 0.000 1.107 21 T CB 0.445 69.338 68.868 0.042 0.000 0.910 21 T HN 0.522 nan 8.240 nan 0.000 0.513 22 G N 0.046 108.987 108.800 0.235 0.000 2.576 22 G HA2 0.502 4.461 3.960 -0.002 0.000 0.290 22 G HA3 0.502 4.461 3.960 -0.002 0.000 0.290 22 G C -2.323 172.684 174.900 0.179 0.000 1.442 22 G CA -1.037 44.174 45.100 0.185 0.000 0.792 22 G HN 0.133 nan 8.290 nan 0.000 0.491 23 F N 0.646 120.418 119.950 -0.297 0.000 2.499 23 F HA 0.767 5.292 4.527 -0.002 0.000 0.333 23 F C -1.115 174.501 175.800 -0.307 0.000 1.138 23 F CA -0.973 56.628 58.000 -0.665 0.000 0.945 23 F CB 1.541 39.733 39.000 -1.348 0.000 1.181 23 F HN 0.325 nan 8.300 nan 0.000 0.435 24 L N 5.790 126.603 121.223 -0.684 0.000 2.344 24 L HA 0.803 5.141 4.340 -0.002 0.000 0.272 24 L C -0.823 175.689 176.870 -0.596 0.000 1.035 24 L CA -0.865 53.726 54.840 -0.416 0.000 0.807 24 L CB 1.915 43.836 42.059 -0.231 0.000 1.237 24 L HN 0.387 nan 8.230 nan 0.000 0.442 25 V N -0.041 119.708 119.914 -0.276 0.000 2.808 25 V HA 0.486 4.604 4.120 -0.002 0.000 0.308 25 V C -0.460 175.604 176.094 -0.049 0.000 1.099 25 V CA -0.695 61.489 62.300 -0.194 0.000 0.920 25 V CB 2.249 34.012 31.823 -0.099 0.000 1.014 25 V HN 0.746 nan 8.190 nan 0.000 0.425 26 T N 5.409 119.956 114.554 -0.012 0.000 2.799 26 T HA 0.705 5.053 4.350 -0.002 0.000 0.286 26 T C -0.483 174.277 174.700 0.100 0.000 0.973 26 T CA -0.045 62.098 62.100 0.071 0.000 1.035 26 T CB 0.965 69.886 68.868 0.089 0.000 0.932 26 T HN 0.316 nan 8.240 nan 0.000 0.469 27 I N 2.860 123.502 120.570 0.121 0.000 2.693 27 I HA 0.484 4.652 4.170 -0.002 0.000 0.303 27 I C -0.073 176.026 176.117 -0.029 0.000 1.025 27 I CA -0.780 60.571 61.300 0.084 0.000 1.086 27 I CB 1.975 40.048 38.000 0.121 0.000 1.268 27 I HN 0.448 nan 8.210 nan 0.000 0.440 28 K N 5.132 125.453 120.400 -0.131 0.000 2.270 28 K HA 0.615 4.933 4.320 -0.002 0.000 0.255 28 K C -1.295 175.200 176.600 -0.175 0.000 0.936 28 K CA -0.597 55.455 56.287 -0.391 0.000 0.809 28 K CB 1.453 33.669 32.500 -0.475 0.000 1.131 28 K HN 0.649 nan 8.250 nan 0.000 0.427 29 Q N 4.870 124.565 119.800 -0.175 0.000 2.304 29 Q HA 0.284 4.623 4.340 -0.002 0.000 0.270 29 Q C -0.828 175.130 176.000 -0.070 0.000 1.035 29 Q CA -0.935 54.854 55.803 -0.024 0.000 0.781 29 Q CB 1.472 30.317 28.738 0.179 0.000 1.261 29 Q HN 0.610 nan 8.270 nan 0.000 0.444 30 M N 2.757 122.316 119.600 -0.068 0.000 2.248 30 M HA 0.214 4.693 4.480 -0.002 0.000 0.345 30 M C -0.206 176.049 176.300 -0.075 0.000 1.243 30 M CA 0.842 56.078 55.300 -0.108 0.000 1.090 30 M CB 0.153 32.664 32.600 -0.149 0.000 1.683 30 M HN 0.593 nan 8.290 nan 0.000 0.450 31 R N 1.711 122.166 120.500 -0.075 0.000 2.604 31 R HA 0.575 4.913 4.340 -0.002 0.000 0.281 31 R C -1.756 174.582 176.300 0.063 0.000 1.020 31 R CA -0.525 55.589 56.100 0.024 0.000 0.899 31 R CB 1.679 32.022 30.300 0.070 0.000 1.205 31 R HN 0.424 nan 8.270 nan 0.000 0.450 32 F N 2.815 122.884 119.950 0.197 0.000 2.403 32 F HA 0.475 5.000 4.527 -0.002 0.000 0.326 32 F C -0.110 175.892 175.800 0.337 0.000 1.081 32 F CA -0.312 57.841 58.000 0.256 0.000 1.041 32 F CB 1.247 40.333 39.000 0.144 0.000 1.234 32 F HN 0.439 nan 8.300 nan 0.000 0.503 33 F N 2.307 122.563 119.950 0.510 0.000 2.971 33 F HA 0.528 5.053 4.527 -0.002 0.000 0.373 33 F C 0.075 176.057 175.800 0.304 0.000 1.288 33 F CA -0.116 58.081 58.000 0.328 0.000 1.204 33 F CB 0.238 39.447 39.000 0.348 0.000 1.852 33 F HN 0.689 nan 8.300 nan 0.000 0.624 34 G N 3.860 112.605 108.800 -0.092 0.000 2.514 34 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.265 34 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.265 34 G C 0.748 175.640 174.900 -0.014 0.000 1.150 34 G CA 0.392 45.386 45.100 -0.177 0.000 0.959 34 G HN 0.539 nan 8.290 nan 0.000 0.556 35 E N 0.815 121.017 120.200 0.004 0.000 2.435 35 E HA 0.118 4.467 4.350 -0.002 0.000 0.195 35 E C 1.453 178.202 176.600 0.248 0.000 1.029 35 E CA 0.011 56.453 56.400 0.071 0.000 0.865 35 E CB 0.164 29.878 29.700 0.024 0.000 0.833 35 E HN 0.326 nan 8.360 nan 0.000 0.510 36 R N 1.604 122.271 120.500 0.278 0.000 2.370 36 R HA 0.179 4.518 4.340 -0.002 0.000 0.309 36 R C -0.463 176.016 176.300 0.298 0.000 1.059 36 R CA -0.059 56.176 56.100 0.224 0.000 0.981 36 R CB 0.482 30.923 30.300 0.234 0.000 0.972 36 R HN 0.130 nan 8.270 nan 0.000 0.437 37 L N 5.898 127.118 121.223 -0.005 0.000 2.288 37 L HA 0.266 4.604 4.340 -0.002 0.000 0.283 37 L C -0.556 176.172 176.870 -0.237 0.000 1.072 37 L CA -0.201 54.461 54.840 -0.297 0.000 0.862 37 L CB 0.114 41.962 42.059 -0.350 0.000 1.245 37 L HN 0.525 nan 8.230 nan 0.000 0.432 38 F N 1.443 121.318 119.950 -0.125 0.000 2.266 38 F HA 0.479 5.004 4.527 -0.002 0.000 0.306 38 F C 1.007 176.738 175.800 -0.115 0.000 1.016 38 F CA -0.128 57.833 58.000 -0.066 0.000 1.127 38 F CB 1.219 40.209 39.000 -0.016 0.000 1.735 38 F HN 0.339 nan 8.300 nan 0.000 0.540 39 T N -2.179 112.489 114.554 0.190 0.000 2.900 39 T HA 0.595 4.943 4.350 -0.002 0.000 0.303 39 T C -1.798 172.868 174.700 -0.057 0.000 1.142 39 T CA -0.963 61.126 62.100 -0.018 0.000 1.007 39 T CB 2.090 70.919 68.868 -0.064 0.000 1.156 39 T HN 0.269 nan 8.240 nan 0.000 0.490 40 D N 0.193 120.448 120.400 -0.242 0.000 2.646 40 D HA 0.549 5.188 4.640 -0.002 0.000 0.245 40 D C -1.519 174.385 176.300 -0.660 0.000 1.099 40 D CA -0.227 53.572 54.000 -0.335 0.000 0.849 40 D CB 1.400 42.037 40.800 -0.272 0.000 1.448 40 D HN 0.554 nan 8.370 nan 0.000 0.489 41 Y N 1.335 121.296 120.300 -0.564 0.000 2.341 41 Y HA 0.509 5.058 4.550 -0.002 0.000 0.338 41 Y C -0.765 174.765 175.900 -0.616 0.000 0.965 41 Y CA -0.782 57.048 58.100 -0.449 0.000 1.108 41 Y CB 1.102 39.438 38.460 -0.208 0.000 1.180 41 Y HN 0.295 nan 8.280 nan 0.000 0.458 42 Y N 1.189 121.556 120.300 0.111 0.000 2.462 42 Y HA 0.617 5.165 4.550 -0.002 0.000 0.346 42 Y C -0.627 175.316 175.900 0.072 0.000 0.976 42 Y CA -1.478 56.666 58.100 0.074 0.000 1.044 42 Y CB 1.524 40.001 38.460 0.029 0.000 1.230 42 Y HN 0.211 nan 8.280 nan 0.000 0.455 43 V N 5.271 125.319 119.914 0.225 0.000 2.394 43 V HA 0.512 4.631 4.120 -0.002 0.000 0.282 43 V C -0.077 176.097 176.094 0.133 0.000 1.031 43 V CA -0.683 61.709 62.300 0.153 0.000 0.881 43 V CB 0.995 32.909 31.823 0.151 0.000 0.982 43 V HN 0.664 nan 8.190 nan 0.000 0.451 44 I N 3.722 124.337 120.570 0.075 0.000 2.689 44 I HA 0.884 5.052 4.170 -0.002 0.000 0.299 44 I C -1.021 175.113 176.117 0.028 0.000 1.059 44 I CA -0.872 60.428 61.300 0.001 0.000 1.055 44 I CB 2.333 40.304 38.000 -0.049 0.000 1.243 44 I HN 0.710 nan 8.210 nan 0.000 0.425 45 Y N 3.070 123.337 120.300 -0.055 0.000 2.644 45 Y HA 0.962 5.510 4.550 -0.003 0.000 0.338 45 Y C -1.170 174.701 175.900 -0.050 0.000 1.119 45 Y CA -1.087 56.968 58.100 -0.075 0.000 1.060 45 Y CB 1.403 39.816 38.460 -0.078 0.000 1.294 45 Y HN 0.926 nan 8.280 nan 0.000 0.472 46 A N 1.852 124.789 122.820 0.195 0.000 2.572 46 A HA 0.696 5.014 4.320 -0.002 0.000 0.295 46 A C -1.687 176.005 177.584 0.179 0.000 1.072 46 A CA -1.034 51.067 52.037 0.107 0.000 0.691 46 A CB 1.497 20.508 19.000 0.017 0.000 1.291 46 A HN 0.796 nan 8.150 nan 0.000 0.404 47 N N -0.228 118.565 118.700 0.154 0.000 2.619 47 N HA 0.639 5.378 4.740 -0.002 0.000 0.294 47 N C 1.027 176.612 175.510 0.125 0.000 1.279 47 N CA 0.229 53.366 53.050 0.146 0.000 0.867 47 N CB 1.263 39.839 38.487 0.147 0.000 1.329 47 N HN 1.407 nan 8.380 nan 0.000 0.557 48 G N 1.014 109.898 108.800 0.140 0.000 2.698 48 G HA2 -0.428 3.530 3.960 -0.002 0.000 0.337 48 G HA3 -0.428 3.530 3.960 -0.002 0.000 0.337 48 G C 0.866 175.901 174.900 0.225 0.000 1.286 48 G CA 1.679 46.878 45.100 0.165 0.000 1.000 48 G HN 0.609 nan 8.290 nan 0.000 0.547 49 Q N -0.361 119.553 119.800 0.189 0.000 1.990 49 Q HA 0.220 4.559 4.340 -0.002 0.000 0.200 49 Q C 2.764 178.873 176.000 0.182 0.000 0.980 49 Q CA 1.372 57.304 55.803 0.215 0.000 0.832 49 Q CB -0.620 28.194 28.738 0.127 0.000 0.897 49 Q HN 0.401 nan 8.270 nan 0.000 0.427 50 L N 0.595 121.878 121.223 0.100 0.000 2.270 50 L HA -0.214 4.125 4.340 -0.002 0.000 0.217 50 L C 1.978 178.865 176.870 0.027 0.000 1.107 50 L CA 1.991 56.861 54.840 0.050 0.000 0.772 50 L CB -1.412 40.654 42.059 0.011 0.000 0.902 50 L HN 0.339 nan 8.230 nan 0.000 0.439 51 A N -1.371 121.465 122.820 0.026 0.000 1.855 51 A HA -0.231 4.088 4.320 -0.002 0.000 0.215 51 A C 1.979 179.398 177.584 -0.274 0.000 1.191 51 A CA 1.334 53.294 52.037 -0.129 0.000 0.613 51 A CB -0.784 18.159 19.000 -0.095 0.000 0.829 51 A HN 0.427 nan 8.150 nan 0.000 0.442 52 Y N 0.409 120.797 120.300 0.146 0.000 2.352 52 Y HA -0.099 4.450 4.550 -0.001 0.000 0.292 52 Y C 2.407 178.300 175.900 -0.012 0.000 1.136 52 Y CA 1.459 59.642 58.100 0.138 0.000 1.227 52 Y CB -0.283 38.282 38.460 0.175 0.000 0.991 52 Y HN 0.446 nan 8.280 nan 0.000 0.545 53 E N -0.125 120.153 120.200 0.130 0.000 2.107 53 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 53 E C 2.149 178.780 176.600 0.051 0.000 0.982 53 E CA 0.689 57.143 56.400 0.089 0.000 0.809 53 E CB -0.261 29.490 29.700 0.084 0.000 0.756 53 E HN 0.393 nan 8.360 nan 0.000 0.459 54 L N 1.317 122.527 121.223 -0.022 0.000 2.046 54 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 54 L C 2.613 179.450 176.870 -0.056 0.000 1.077 54 L CA 1.523 56.355 54.840 -0.014 0.000 0.747 54 L CB -0.170 41.902 42.059 0.021 0.000 0.896 54 L HN 0.209 nan 8.230 nan 0.000 0.432 55 E N 0.024 119.947 120.200 -0.461 0.000 2.051 55 E HA -0.269 4.080 4.350 -0.002 0.000 0.192 55 E C 2.097 178.608 176.600 -0.149 0.000 0.991 55 E CA 1.203 57.187 56.400 -0.693 0.000 0.799 55 E CB 0.046 29.069 29.700 -1.128 0.000 0.748 55 E HN 0.406 nan 8.360 nan 0.000 0.449 56 K N -0.664 119.709 120.400 -0.045 0.000 2.211 56 K HA -0.188 4.130 4.320 -0.002 0.000 0.203 56 K C 2.107 178.725 176.600 0.031 0.000 1.050 56 K CA 1.359 57.651 56.287 0.010 0.000 0.945 56 K CB -0.244 32.274 32.500 0.030 0.000 0.732 56 K HN 0.347 nan 8.250 nan 0.000 0.451 57 H N 0.102 119.187 119.070 0.026 0.000 2.389 57 H HA -0.047 4.507 4.556 -0.002 0.000 0.299 57 H C 1.739 177.143 175.328 0.125 0.000 1.081 57 H CA 1.868 58.004 56.048 0.147 0.000 1.345 57 H CB 0.260 30.159 29.762 0.228 0.000 1.393 57 H HN -0.022 nan 8.280 nan 0.000 0.520 58 T N 0.335 115.079 114.554 0.315 0.000 2.777 58 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 58 T C 1.040 175.807 174.700 0.111 0.000 1.040 58 T CA 1.050 63.305 62.100 0.258 0.000 1.141 58 T CB -0.054 68.977 68.868 0.271 0.000 0.868 58 T HN 0.232 nan 8.240 nan 0.000 0.444 59 K N 1.621 122.048 120.400 0.047 0.000 2.737 59 K HA 0.176 4.494 4.320 -0.002 0.000 0.251 59 K C 0.878 177.409 176.600 -0.115 0.000 1.280 59 K CA 0.140 56.422 56.287 -0.008 0.000 1.219 59 K CB 0.041 32.543 32.500 0.003 0.000 1.587 59 K HN 0.243 nan 8.250 nan 0.000 0.279 60 K N -0.285 120.005 120.400 -0.183 0.000 1.122 60 K HA -0.035 4.284 4.320 -0.002 0.000 0.071 60 K C -1.209 175.090 176.600 -0.502 0.000 2.379 60 K CA -0.007 56.029 56.287 -0.418 0.000 0.982 60 K CB 0.113 32.196 32.500 -0.694 0.000 2.642 60 K HN 0.075 nan 8.250 nan 0.000 0.324 61 Y N 1.277 121.503 120.300 -0.124 0.000 2.524 61 Y HA 0.419 4.967 4.550 -0.002 0.000 0.344 61 Y C 0.844 176.751 175.900 0.013 0.000 1.012 61 Y CA -0.960 57.049 58.100 -0.151 0.000 1.068 61 Y CB 1.897 40.016 38.460 -0.569 0.000 1.249 61 Y HN -0.074 nan 8.280 nan 0.000 0.468 62 K N 0.049 120.586 120.400 0.228 0.000 2.335 62 K HA 0.130 4.449 4.320 -0.002 0.000 0.195 62 K C -0.328 176.376 176.600 0.173 0.000 1.058 62 K CA 0.674 57.061 56.287 0.167 0.000 0.988 62 K CB 0.522 33.090 32.500 0.113 0.000 0.880 62 K HN 0.788 nan 8.250 nan 0.000 0.513 63 T N -0.780 113.887 114.554 0.188 0.000 2.848 63 T HA 0.519 4.868 4.350 -0.002 0.000 0.285 63 T C -0.580 174.274 174.700 0.257 0.000 0.995 63 T CA -0.823 61.374 62.100 0.161 0.000 0.970 63 T CB 1.766 70.684 68.868 0.084 0.000 0.976 63 T HN 0.148 nan 8.240 nan 0.000 0.441 64 I N 1.935 122.625 120.570 0.200 0.000 2.569 64 I HA 0.692 4.861 4.170 -0.002 0.000 0.296 64 I C -0.677 175.468 176.117 0.046 0.000 1.028 64 I CA -0.594 60.770 61.300 0.106 0.000 1.082 64 I CB 2.077 39.935 38.000 -0.236 0.000 1.264 64 I HN 0.812 nan 8.210 nan 0.000 0.429 65 S N 7.270 123.015 115.700 0.075 0.000 2.482 65 S HA 0.820 5.288 4.470 -0.002 0.000 0.303 65 S C -0.647 174.079 174.600 0.210 0.000 1.091 65 S CA -0.475 57.810 58.200 0.142 0.000 1.057 65 S CB 1.052 64.350 63.200 0.163 0.000 1.031 65 S HN 0.538 nan 8.310 nan 0.000 0.485 66 I N 0.910 121.613 120.570 0.222 0.000 3.354 66 I HA 0.739 4.907 4.170 -0.002 0.000 0.316 66 I C -0.996 175.242 176.117 0.203 0.000 1.182 66 I CA -0.837 60.540 61.300 0.128 0.000 0.942 66 I CB 1.779 39.746 38.000 -0.056 0.000 1.299 66 I HN 0.622 nan 8.210 nan 0.000 0.473 67 E N 0.050 120.226 120.200 -0.039 0.000 2.272 67 E HA 0.748 5.097 4.350 -0.002 0.000 0.269 67 E C -1.125 175.321 176.600 -0.258 0.000 0.877 67 E CA -0.773 55.530 56.400 -0.161 0.000 0.755 67 E CB 2.164 31.782 29.700 -0.135 0.000 1.192 67 E HN 1.084 nan 8.360 nan 0.000 0.422 68 G N 2.640 111.249 108.800 -0.319 0.000 2.782 68 G HA2 0.566 4.524 3.960 -0.002 0.000 0.304 68 G HA3 0.566 4.524 3.960 -0.002 0.000 0.304 68 G C -1.383 173.368 174.900 -0.249 0.000 1.315 68 G CA -0.679 44.261 45.100 -0.266 0.000 0.791 68 G HN 0.463 nan 8.290 nan 0.000 0.519 69 I N 0.556 121.004 120.570 -0.202 0.000 2.447 69 I HA 0.287 4.455 4.170 -0.002 0.000 0.287 69 I C -0.761 175.291 176.117 -0.109 0.000 1.023 69 I CA -0.659 60.555 61.300 -0.142 0.000 1.083 69 I CB 2.041 39.980 38.000 -0.101 0.000 1.245 69 I HN 0.241 nan 8.210 nan 0.000 0.434 70 L N 7.936 129.110 121.223 -0.083 0.000 2.477 70 L HA 0.247 4.585 4.340 -0.002 0.000 0.272 70 L C 0.151 177.029 176.870 0.013 0.000 1.157 70 L CA 0.707 55.524 54.840 -0.038 0.000 0.889 70 L CB -0.369 41.665 42.059 -0.041 0.000 1.158 70 L HN 0.500 nan 8.230 nan 0.000 0.473 71 R N 2.392 122.936 120.500 0.073 0.000 3.006 71 R HA 0.817 5.155 4.340 -0.002 0.000 0.235 71 R C -0.649 175.756 176.300 0.175 0.000 1.362 71 R CA -0.530 55.652 56.100 0.135 0.000 1.067 71 R CB 1.519 31.949 30.300 0.215 0.000 1.396 71 R HN 0.670 nan 8.270 nan 0.000 0.504 72 T N -1.888 112.805 114.554 0.233 0.000 2.942 72 T HA 0.587 4.935 4.350 -0.002 0.000 0.327 72 T C -1.184 173.772 174.700 0.428 0.000 1.360 72 T CA -0.935 61.335 62.100 0.284 0.000 1.055 72 T CB 1.146 70.166 68.868 0.255 0.000 1.261 72 T HN 0.542 nan 8.240 nan 0.000 0.485 73 Y N 1.438 121.884 120.300 0.243 0.000 2.570 73 Y HA 0.883 5.432 4.550 -0.002 0.000 0.345 73 Y C -1.272 174.517 175.900 -0.185 0.000 1.014 73 Y CA -1.901 56.246 58.100 0.079 0.000 1.063 73 Y CB 0.925 39.381 38.460 -0.007 0.000 1.272 73 Y HN 0.744 nan 8.280 nan 0.000 0.477 74 L N 1.964 122.907 121.223 -0.467 0.000 2.416 74 L HA 0.550 4.888 4.340 -0.002 0.000 0.262 74 L C -0.693 175.955 176.870 -0.370 0.000 1.093 74 L CA -0.558 53.742 54.840 -0.900 0.000 0.801 74 L CB 1.486 42.786 42.059 -1.266 0.000 1.191 74 L HN 0.923 nan 8.230 nan 0.000 0.459 75 E N 1.377 121.348 120.200 -0.381 0.000 2.224 75 E HA 0.325 4.673 4.350 -0.002 0.000 0.265 75 E C 0.363 176.866 176.600 -0.161 0.000 0.878 75 E CA -0.620 55.674 56.400 -0.177 0.000 0.759 75 E CB 1.211 30.822 29.700 -0.149 0.000 1.164 75 E HN 0.468 nan 8.360 nan 0.000 0.414 76 R N 2.586 123.023 120.500 -0.105 0.000 2.115 76 R HA -0.186 4.153 4.340 -0.002 0.000 0.239 76 R C 1.449 177.707 176.300 -0.070 0.000 1.133 76 R CA 1.621 57.671 56.100 -0.083 0.000 0.935 76 R CB -0.399 29.867 30.300 -0.056 0.000 0.853 76 R HN 0.475 nan 8.270 nan 0.000 0.433 77 K N 0.712 121.078 120.400 -0.058 0.000 1.968 77 K HA -0.047 4.272 4.320 -0.002 0.000 0.215 77 K C 2.109 178.680 176.600 -0.049 0.000 1.040 77 K CA 1.949 58.209 56.287 -0.046 0.000 0.959 77 K CB -1.251 31.227 32.500 -0.037 0.000 0.740 77 K HN 0.269 nan 8.250 nan 0.000 0.443 78 S N 1.299 116.967 115.700 -0.054 0.000 2.469 78 S HA -0.094 4.375 4.470 -0.002 0.000 0.238 78 S C 0.315 174.879 174.600 -0.059 0.000 0.998 78 S CA 0.769 58.939 58.200 -0.049 0.000 0.957 78 S CB -0.399 62.770 63.200 -0.051 0.000 0.764 78 S HN 0.324 nan 8.310 nan 0.000 0.514 79 E N 0.077 120.220 120.200 -0.095 0.000 2.971 79 E HA -0.175 4.173 4.350 -0.002 0.000 0.278 79 E C -0.308 176.202 176.600 -0.149 0.000 1.009 79 E CA 0.823 57.145 56.400 -0.129 0.000 0.862 79 E CB -2.156 27.507 29.700 -0.062 0.000 1.436 79 E HN 0.671 nan 8.360 nan 0.000 0.434 80 I N -0.231 120.251 120.570 -0.147 0.000 2.577 80 I HA 0.213 4.382 4.170 -0.002 0.000 0.300 80 I C 0.589 176.571 176.117 -0.224 0.000 0.990 80 I CA -0.522 60.728 61.300 -0.083 0.000 1.283 80 I CB 0.496 38.467 38.000 -0.047 0.000 1.411 80 I HN -0.100 nan 8.210 nan 0.000 0.515 81 W N 5.031 126.253 121.300 -0.130 0.000 2.316 81 W HA 0.341 5.000 4.660 -0.002 0.000 0.308 81 W C 0.165 176.526 176.519 -0.263 0.000 1.106 81 W CA -0.569 56.665 57.345 -0.186 0.000 1.262 81 W CB 0.380 29.776 29.460 -0.106 0.000 1.233 81 W HN 0.155 nan 8.180 nan 0.000 0.447 82 K N 1.950 122.114 120.400 -0.394 0.000 2.126 82 K HA 0.465 4.784 4.320 -0.002 0.000 0.257 82 K C -0.017 176.476 176.600 -0.178 0.000 1.007 82 K CA -0.412 55.625 56.287 -0.415 0.000 0.928 82 K CB 1.054 33.056 32.500 -0.830 0.000 1.013 82 K HN 0.236 nan 8.250 nan 0.000 0.473 83 T N 1.390 115.939 114.554 -0.009 0.000 2.824 83 T HA 0.455 4.804 4.350 -0.002 0.000 0.280 83 T C -0.203 174.609 174.700 0.186 0.000 0.995 83 T CA -0.608 61.556 62.100 0.105 0.000 1.009 83 T CB 1.226 70.156 68.868 0.103 0.000 0.955 83 T HN 0.689 nan 8.240 nan 0.000 0.452 84 T N 0.032 114.720 114.554 0.223 0.000 2.896 84 T HA 0.756 5.105 4.350 -0.002 0.000 0.297 84 T C -0.912 173.870 174.700 0.137 0.000 1.108 84 T CA -0.884 61.371 62.100 0.258 0.000 1.004 84 T CB 1.044 70.175 68.868 0.438 0.000 1.159 84 T HN 0.448 nan 8.240 nan 0.000 0.499 85 I N 1.577 122.154 120.570 0.012 0.000 2.411 85 I HA 0.315 4.484 4.170 -0.002 0.000 0.284 85 I C 0.271 176.094 176.117 -0.489 0.000 1.012 85 I CA -0.740 60.463 61.300 -0.161 0.000 1.119 85 I CB 1.696 39.612 38.000 -0.139 0.000 1.261 85 I HN 0.836 nan 8.210 nan 0.000 0.448 86 E N 7.881 127.724 120.200 -0.595 0.000 2.081 86 E HA 0.175 4.524 4.350 -0.002 0.000 0.270 86 E C -0.269 176.034 176.600 -0.496 0.000 1.180 86 E CA -0.439 55.408 56.400 -0.921 0.000 0.926 86 E CB 0.468 29.905 29.700 -0.438 0.000 1.035 86 E HN 0.509 nan 8.360 nan 0.000 0.418 87 I N 5.110 125.399 120.570 -0.468 0.000 2.741 87 I HA -0.139 4.029 4.170 -0.002 0.000 0.288 87 I C 0.997 176.990 176.117 -0.206 0.000 1.192 87 I CA -0.060 61.076 61.300 -0.273 0.000 1.426 87 I CB 0.890 38.766 38.000 -0.207 0.000 1.367 87 I HN 0.562 nan 8.210 nan 0.000 0.563 88 V N 5.861 125.656 119.914 -0.197 0.000 2.788 88 V HA 0.094 4.213 4.120 -0.002 0.000 0.241 88 V C 0.590 176.577 176.094 -0.178 0.000 1.083 88 V CA 0.870 63.072 62.300 -0.163 0.000 1.103 88 V CB 0.112 31.838 31.823 -0.162 0.000 0.800 88 V HN 0.692 nan 8.190 nan 0.000 0.476 89 K N 0.145 120.392 120.400 -0.256 0.000 2.498 89 K HA 0.547 4.866 4.320 -0.002 0.000 0.254 89 K C -1.709 174.643 176.600 -0.414 0.000 0.933 89 K CA -0.609 55.463 56.287 -0.359 0.000 0.806 89 K CB 2.245 34.421 32.500 -0.540 0.000 1.301 89 K HN 0.110 nan 8.250 nan 0.000 0.432 90 I N 4.931 125.310 120.570 -0.319 0.000 2.371 90 I HA 0.252 4.421 4.170 -0.002 0.000 0.282 90 I C -0.556 175.470 176.117 -0.152 0.000 1.031 90 I CA -0.779 60.401 61.300 -0.201 0.000 1.180 90 I CB 0.436 38.375 38.000 -0.102 0.000 1.336 90 I HN 0.444 nan 8.210 nan 0.000 0.467 91 F N 3.659 123.623 119.950 0.023 0.000 2.496 91 F HA 0.055 4.581 4.527 -0.002 0.000 0.344 91 F C 1.239 177.057 175.800 0.030 0.000 1.155 91 F CA 0.021 58.041 58.000 0.034 0.000 1.302 91 F CB 0.082 39.103 39.000 0.035 0.000 1.159 91 F HN 0.455 nan 8.300 nan 0.000 0.595 92 N N 3.893 122.733 118.700 0.233 0.000 2.454 92 N HA 0.032 4.770 4.740 -0.002 0.000 0.260 92 N C -1.518 174.013 175.510 0.034 0.000 1.218 92 N CA -1.438 51.672 53.050 0.100 0.000 0.904 92 N CB 0.632 39.171 38.487 0.086 0.000 1.065 92 N HN 0.193 nan 8.380 nan 0.000 0.462 93 P HA -0.112 nan 4.420 nan 0.000 0.233 93 P C 0.512 177.749 177.300 -0.106 0.000 1.167 93 P CA 1.027 64.022 63.100 -0.174 0.000 0.770 93 P CB 0.266 31.646 31.700 -0.533 0.000 0.837 94 K N -0.078 120.279 120.400 -0.070 0.000 2.393 94 K HA 0.082 4.401 4.320 -0.002 0.000 0.193 94 K C 0.202 176.793 176.600 -0.016 0.000 1.026 94 K CA 0.016 56.284 56.287 -0.031 0.000 1.064 94 K CB -0.033 32.461 32.500 -0.010 0.000 0.833 94 K HN 0.120 nan 8.250 nan 0.000 0.521 95 N N 1.413 120.108 118.700 -0.009 0.000 2.362 95 N HA 0.047 4.785 4.740 -0.002 0.000 0.298 95 N C -1.537 173.941 175.510 -0.052 0.000 1.048 95 N CA -0.552 52.490 53.050 -0.013 0.000 0.858 95 N CB 1.716 40.216 38.487 0.022 0.000 1.218 95 N HN 0.154 nan 8.380 nan 0.000 0.488 96 E N 3.760 123.914 120.200 -0.076 0.000 2.134 96 E HA 0.151 4.500 4.350 -0.002 0.000 0.278 96 E C 0.469 176.960 176.600 -0.181 0.000 0.959 96 E CA -0.665 55.665 56.400 -0.116 0.000 0.783 96 E CB 0.639 30.288 29.700 -0.085 0.000 1.095 96 E HN 0.453 nan 8.360 nan 0.000 0.399 97 I N 3.940 124.332 120.570 -0.296 0.000 2.244 97 I HA -0.095 4.074 4.170 -0.002 0.000 0.231 97 I C 1.404 177.339 176.117 -0.303 0.000 1.065 97 I CA 0.620 61.667 61.300 -0.422 0.000 1.358 97 I CB -1.474 36.068 38.000 -0.762 0.000 1.130 97 I HN 0.541 nan 8.210 nan 0.000 0.411 98 V N 3.367 123.106 119.914 -0.291 0.000 5.791 98 V HA -0.224 3.894 4.120 -0.002 0.000 0.239 98 V C -0.160 175.808 176.094 -0.211 0.000 0.714 98 V CA 0.430 62.597 62.300 -0.222 0.000 0.851 98 V CB -0.854 30.884 31.823 -0.143 0.000 0.957 98 V HN 0.261 nan 8.190 nan 0.000 0.419 99 I N 4.324 124.740 120.570 -0.257 0.000 3.767 99 I HA 0.703 4.872 4.170 -0.002 0.000 0.276 99 I C 0.175 176.200 176.117 -0.153 0.000 1.128 99 I CA 0.139 61.320 61.300 -0.197 0.000 1.212 99 I CB 1.535 39.411 38.000 -0.206 0.000 1.369 99 I HN 0.751 nan 8.210 nan 0.000 0.459 100 D N -0.408 119.921 120.400 -0.118 0.000 2.654 100 D HA 0.432 5.071 4.640 -0.002 0.000 0.255 100 D C -1.485 174.822 176.300 0.013 0.000 1.101 100 D CA -0.215 53.734 54.000 -0.086 0.000 1.116 100 D CB 2.143 42.845 40.800 -0.163 0.000 1.348 100 D HN 0.428 nan 8.370 nan 0.000 0.609 101 Y N -2.205 118.071 120.300 -0.040 0.000 2.553 101 Y HA 0.665 5.214 4.550 -0.002 0.000 0.347 101 Y C -1.065 174.830 175.900 -0.007 0.000 1.019 101 Y CA -1.203 56.890 58.100 -0.012 0.000 1.032 101 Y CB 2.031 40.492 38.460 0.002 0.000 1.284 101 Y HN 0.409 nan 8.280 nan 0.000 0.466 102 K N 2.753 123.220 120.400 0.113 0.000 2.507 102 K HA 0.340 4.659 4.320 -0.002 0.000 0.252 102 K C -0.525 176.144 176.600 0.115 0.000 0.943 102 K CA -0.396 55.912 56.287 0.036 0.000 0.808 102 K CB 1.814 34.315 32.500 0.002 0.000 1.142 102 K HN 1.000 nan 8.250 nan 0.000 0.426 103 E N 3.341 123.608 120.200 0.111 0.000 1.999 103 E HA 0.130 4.479 4.350 -0.002 0.000 0.198 103 E C 0.229 176.864 176.600 0.057 0.000 0.960 103 E CA 0.709 57.171 56.400 0.103 0.000 0.870 103 E CB -0.021 29.740 29.700 0.102 0.000 0.827 103 E HN 0.535 nan 8.360 nan 0.000 0.511 104 I N 0.000 120.593 120.570 0.038 0.000 2.984 104 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 104 I CA 0.000 61.315 61.300 0.025 0.000 1.566 104 I CB 0.000 38.014 38.000 0.023 0.000 1.214 104 I HN 0.000 nan 8.210 nan 0.000 0.494