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 1fhb_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRQSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKAAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKASE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.751 174.700 0.085 0.000 1.109 -5 T CA 0.000 62.155 62.100 0.092 0.000 1.349 -5 T CB 0.000 68.939 68.868 0.119 0.000 0.612 -4 E N 0.458 120.726 120.200 0.115 0.000 2.030 -4 E HA 0.124 4.118 4.350 -0.592 0.000 0.189 -4 E C 0.343 177.008 176.600 0.108 0.000 0.974 -4 E CA -0.070 56.390 56.400 0.099 0.000 0.807 -4 E CB 0.103 29.868 29.700 0.108 0.000 0.771 -4 E HN 0.560 nan 8.360 nan 0.000 0.451 -3 F N 2.519 122.486 119.950 0.028 0.000 2.608 -3 F HA 0.048 4.234 4.527 -0.569 0.000 0.380 -3 F C -0.504 175.294 175.800 -0.004 0.000 1.083 -3 F CA 0.395 58.405 58.000 0.018 0.000 1.266 -3 F CB 0.463 39.480 39.000 0.030 0.000 1.076 -3 F HN -0.205 nan 8.300 nan 0.000 0.574 -2 K N 5.939 125.800 120.400 -0.899 0.000 2.259 -2 K HA 0.720 4.685 4.320 -0.592 0.000 0.252 -2 K C -0.390 175.551 176.600 -1.099 0.000 0.936 -2 K CA -1.065 54.789 56.287 -0.722 0.000 0.810 -2 K CB 1.798 34.090 32.500 -0.347 0.000 1.143 -2 K HN 0.706 nan 8.250 nan 0.000 0.427 2 S N -0.271 115.456 115.700 0.044 0.000 2.562 2 S HA 0.629 4.743 4.470 -0.592 0.000 0.274 2 S C 0.684 175.323 174.600 0.064 0.000 1.160 2 S CA 0.218 58.440 58.200 0.037 0.000 0.933 2 S CB 1.738 64.958 63.200 0.032 0.000 1.100 2 S HN 1.169 nan 8.310 nan 0.000 0.468 3 A N 3.281 126.134 122.820 0.056 0.000 1.855 3 A HA 0.077 4.042 4.320 -0.592 0.000 0.215 3 A C 0.935 178.602 177.584 0.139 0.000 1.191 3 A CA 1.123 53.216 52.037 0.094 0.000 0.613 3 A CB -0.314 18.716 19.000 0.050 0.000 0.829 3 A HN 0.696 nan 8.150 nan 0.000 0.442 4 K N -1.556 118.888 120.400 0.073 0.000 2.149 4 K HA 0.229 4.193 4.320 -0.592 0.000 0.245 4 K C 0.694 177.302 176.600 0.013 0.000 1.024 4 K CA 0.294 56.603 56.287 0.036 0.000 0.899 4 K CB 0.501 33.012 32.500 0.019 0.000 1.038 4 K HN 0.403 nan 8.250 nan 0.000 0.496 5 K N -0.757 119.629 120.400 -0.024 0.000 6.211 5 K HA -0.270 3.694 4.320 -0.592 0.000 0.464 5 K C 1.595 178.164 176.600 -0.051 0.000 0.365 5 K CA 1.475 57.746 56.287 -0.027 0.000 1.948 5 K CB -1.891 30.610 32.500 0.001 0.000 0.668 5 K HN 0.914 nan 8.250 nan 0.000 0.711 6 G N 0.248 109.037 108.800 -0.019 0.000 2.469 6 G HA2 -0.181 3.423 3.960 -0.592 0.000 0.220 6 G HA3 -0.181 3.423 3.960 -0.592 0.000 0.220 6 G C 1.515 176.246 174.900 -0.282 0.000 1.136 6 G CA 2.089 47.185 45.100 -0.006 0.000 0.759 6 G HN 0.724 nan 8.290 nan 0.000 0.562 7 A N 0.460 122.909 122.820 -0.619 0.000 1.892 7 A HA -0.099 3.866 4.320 -0.592 0.000 0.218 7 A C 2.566 179.889 177.584 -0.435 0.000 1.188 7 A CA 2.690 54.063 52.037 -1.107 0.000 0.631 7 A CB -1.122 17.503 19.000 -0.625 0.000 0.822 7 A HN 0.331 nan 8.150 nan 0.000 0.447 8 T N 0.383 114.807 114.554 -0.217 0.000 2.746 8 T HA -0.079 3.916 4.350 -0.592 0.000 0.267 8 T C 1.806 176.462 174.700 -0.074 0.000 1.039 8 T CA 1.213 63.250 62.100 -0.105 0.000 1.142 8 T CB -0.246 68.582 68.868 -0.067 0.000 0.866 8 T HN 0.203 nan 8.240 nan 0.000 0.444 9 L N 0.307 121.492 121.223 -0.064 0.000 1.976 9 L HA -0.007 3.978 4.340 -0.592 0.000 0.209 9 L C 2.253 179.108 176.870 -0.024 0.000 1.071 9 L CA 1.802 56.628 54.840 -0.024 0.000 0.746 9 L CB -1.303 40.761 42.059 0.007 0.000 0.890 9 L HN 0.239 nan 8.230 nan 0.000 0.432 10 F N 1.281 121.136 119.950 -0.158 0.000 2.063 10 F HA -0.332 3.795 4.527 -0.667 0.000 0.298 10 F C 2.573 178.315 175.800 -0.097 0.000 1.109 10 F CA 2.051 59.980 58.000 -0.117 0.000 1.212 10 F CB -0.170 38.755 39.000 -0.125 0.000 0.973 10 F HN 0.012 nan 8.300 nan 0.000 0.480 11 K N -0.941 119.453 120.400 -0.011 0.000 2.152 11 K HA -0.163 3.802 4.320 -0.592 0.000 0.206 11 K C 1.810 178.344 176.600 -0.111 0.000 1.048 11 K CA 1.899 58.159 56.287 -0.044 0.000 0.933 11 K CB -0.451 32.051 32.500 0.004 0.000 0.721 11 K HN 0.517 nan 8.250 nan 0.000 0.447 12 T N -2.518 111.976 114.554 -0.100 0.000 3.060 12 T HA 0.210 4.204 4.350 -0.592 0.000 0.249 12 T C 1.601 176.251 174.700 -0.083 0.000 1.079 12 T CA -0.089 61.967 62.100 -0.073 0.000 1.013 12 T CB 0.341 69.186 68.868 -0.038 0.000 0.975 12 T HN -0.061 nan 8.240 nan 0.000 0.518 13 R N -0.057 120.353 120.500 -0.150 0.000 2.191 13 R HA 0.497 4.482 4.340 -0.592 0.000 0.187 13 R C 2.263 178.385 176.300 -0.295 0.000 1.078 13 R CA 0.762 56.777 56.100 -0.142 0.000 1.139 13 R CB -0.682 29.548 30.300 -0.117 0.000 1.120 13 R HN 0.389 nan 8.270 nan 0.000 0.536 14 C N 0.084 119.070 119.300 -0.524 0.000 2.513 14 C HA 0.274 4.379 4.460 -0.592 0.000 0.292 14 C C 2.333 176.950 174.990 -0.622 0.000 1.359 14 C CA -0.446 58.188 59.018 -0.641 0.000 1.778 14 C CB -0.751 26.468 27.740 -0.868 0.000 2.180 14 C HN 0.402 nan 8.230 nan 0.000 0.509 15 L N 1.740 122.416 121.223 -0.911 0.000 2.137 15 L HA -0.264 3.721 4.340 -0.592 0.000 0.213 15 L C 2.656 179.409 176.870 -0.194 0.000 1.085 15 L CA 2.033 56.586 54.840 -0.477 0.000 0.760 15 L CB -0.734 41.148 42.059 -0.295 0.000 0.893 15 L HN 0.484 nan 8.230 nan 0.000 0.434 16 Q N -1.208 118.484 119.800 -0.180 0.000 2.065 16 Q HA -0.324 3.660 4.340 -0.592 0.000 0.213 16 Q C 2.046 177.997 176.000 -0.082 0.000 1.012 16 Q CA 3.050 58.795 55.803 -0.096 0.000 0.876 16 Q CB -0.304 28.389 28.738 -0.075 0.000 0.954 16 Q HN 0.712 nan 8.270 nan 0.000 0.413 17 C N -1.027 118.207 119.300 -0.111 0.000 2.689 17 C HA 0.285 4.389 4.460 -0.592 0.000 0.336 17 C C 1.050 175.902 174.990 -0.230 0.000 1.304 17 C CA -0.643 58.278 59.018 -0.162 0.000 1.860 17 C CB -0.391 27.222 27.740 -0.213 0.000 2.405 17 C HN 0.511 nan 8.230 nan 0.000 0.557 18 H N 0.454 119.463 119.070 -0.102 0.000 2.649 18 H HA 0.525 4.878 4.556 -0.339 0.000 0.337 18 H C -0.071 175.284 175.328 0.046 0.000 1.282 18 H CA 0.644 56.671 56.048 -0.035 0.000 1.333 18 H CB 1.577 31.327 29.762 -0.020 0.000 1.787 18 H HN 0.282 nan 8.280 nan 0.000 0.632 19 T N -2.638 112.095 114.554 0.299 0.000 2.883 19 T HA 0.341 4.336 4.350 -0.592 0.000 0.296 19 T C 0.296 175.170 174.700 0.291 0.000 1.117 19 T CA -0.686 61.587 62.100 0.289 0.000 1.006 19 T CB 1.450 70.387 68.868 0.116 0.000 1.191 19 T HN 0.237 nan 8.240 nan 0.000 0.508 20 V N -0.085 119.943 119.914 0.189 0.000 3.523 20 V HA 0.211 3.975 4.120 -0.592 0.000 0.255 20 V C 0.885 177.009 176.094 0.050 0.000 1.226 20 V CA 0.479 62.773 62.300 -0.009 0.000 1.092 20 V CB -0.183 31.437 31.823 -0.338 0.000 0.817 20 V HN 0.903 nan 8.190 nan 0.000 0.458 21 E N 0.928 121.154 120.200 0.044 0.000 2.425 21 E HA 0.067 4.062 4.350 -0.592 0.000 0.258 21 E C -0.018 176.534 176.600 -0.081 0.000 1.151 21 E CA -0.036 56.363 56.400 -0.003 0.000 0.958 21 E CB 0.346 30.038 29.700 -0.013 0.000 0.968 21 E HN 0.270 nan 8.360 nan 0.000 0.451 22 K N 1.452 121.696 120.400 -0.259 0.000 2.453 22 K HA -0.046 3.919 4.320 -0.592 0.000 0.280 22 K C 0.942 177.408 176.600 -0.224 0.000 1.045 22 K CA 0.830 56.830 56.287 -0.477 0.000 1.059 22 K CB 0.291 32.521 32.500 -0.450 0.000 0.901 22 K HN 0.829 nan 8.250 nan 0.000 0.475 23 G N 3.094 111.800 108.800 -0.157 0.000 5.266 23 G HA2 -0.368 3.236 3.960 -0.592 0.000 0.262 23 G HA3 -0.368 3.236 3.960 -0.592 0.000 0.262 23 G C 0.519 175.333 174.900 -0.143 0.000 1.359 23 G CA 0.441 45.491 45.100 -0.085 0.000 0.955 23 G HN 1.300 nan 8.290 nan 0.000 0.754 24 G N 0.710 109.411 108.800 -0.165 0.000 2.881 24 G HA2 0.230 3.834 3.960 -0.592 0.000 0.681 24 G HA3 0.230 3.834 3.960 -0.592 0.000 0.681 24 G C -1.537 173.151 174.900 -0.354 0.000 1.567 24 G CA 0.552 45.546 45.100 -0.178 0.000 1.013 24 G HN 1.332 nan 8.290 nan 0.000 0.580 25 P HA 0.190 nan 4.420 nan 0.000 0.276 25 P C -0.212 176.930 177.300 -0.264 0.000 1.243 25 P CA -0.098 62.852 63.100 -0.250 0.000 0.768 25 P CB 0.356 31.998 31.700 -0.097 0.000 0.856 26 H N 3.480 122.509 119.070 -0.069 0.000 2.970 26 H HA 0.125 4.319 4.556 -0.603 0.000 0.226 26 H C 1.238 176.493 175.328 -0.123 0.000 1.909 26 H CA 0.054 55.961 56.048 -0.235 0.000 1.388 26 H CB -0.173 29.363 29.762 -0.376 0.000 1.773 26 H HN 0.446 nan 8.280 nan 0.000 0.559 27 K N 0.357 120.746 120.400 -0.017 0.000 1.968 27 K HA -0.089 3.876 4.320 -0.592 0.000 0.222 27 K C 1.657 178.297 176.600 0.067 0.000 1.043 27 K CA 1.221 57.522 56.287 0.023 0.000 0.991 27 K CB 0.132 32.623 32.500 -0.016 0.000 0.744 27 K HN 0.113 nan 8.250 nan 0.000 0.445 28 V N 0.106 120.015 119.914 -0.008 0.000 2.581 28 V HA 0.070 3.834 4.120 -0.592 0.000 0.240 28 V C 1.218 177.319 176.094 0.013 0.000 1.054 28 V CA 0.980 63.297 62.300 0.030 0.000 1.076 28 V CB 0.389 32.199 31.823 -0.022 0.000 0.748 28 V HN 0.486 nan 8.190 nan 0.000 0.474 29 G N 0.736 109.359 108.800 -0.295 0.000 2.488 29 G HA2 0.527 4.131 3.960 -0.592 0.000 0.318 29 G HA3 0.527 4.131 3.960 -0.592 0.000 0.318 29 G C -2.631 171.960 174.900 -0.516 0.000 1.188 29 G CA -1.018 43.790 45.100 -0.487 0.000 0.944 29 G HN 0.173 nan 8.290 nan 0.000 0.495 30 P HA 0.018 nan 4.420 nan 0.000 0.282 30 P C -0.454 176.924 177.300 0.130 0.000 1.286 30 P CA -0.565 62.339 63.100 -0.328 0.000 0.777 30 P CB 0.777 32.408 31.700 -0.114 0.000 1.184 31 N N 0.051 118.899 118.700 0.246 0.000 2.509 31 N HA 0.149 4.533 4.740 -0.592 0.000 0.287 31 N C -0.232 175.356 175.510 0.130 0.000 1.121 31 N CA -0.361 52.799 53.050 0.183 0.000 0.977 31 N CB 0.398 38.954 38.487 0.116 0.000 1.167 31 N HN 0.271 nan 8.380 nan 0.000 0.476 32 L N 3.051 124.323 121.223 0.082 0.000 3.094 32 L HA 0.173 4.157 4.340 -0.592 0.000 0.254 32 L C 0.519 177.381 176.870 -0.012 0.000 1.298 32 L CA -0.372 54.449 54.840 -0.032 0.000 1.050 32 L CB -0.365 41.626 42.059 -0.113 0.000 1.420 32 L HN 0.463 nan 8.230 nan 0.000 0.548 33 H N 0.691 119.745 119.070 -0.027 0.000 2.580 33 H HA 0.211 4.411 4.556 -0.593 0.000 0.322 33 H C 1.050 176.378 175.328 -0.000 0.000 1.082 33 H CA 0.986 57.017 56.048 -0.028 0.000 1.383 33 H CB 1.702 31.451 29.762 -0.023 0.000 1.450 33 H HN 0.445 nan 8.280 nan 0.000 0.505 34 G N 5.014 113.540 108.800 -0.456 0.000 2.196 34 G HA2 -0.367 3.238 3.960 -0.592 0.000 0.268 34 G HA3 -0.367 3.238 3.960 -0.592 0.000 0.268 34 G C 1.222 176.096 174.900 -0.044 0.000 0.975 34 G CA 0.662 45.640 45.100 -0.204 0.000 0.648 34 G HN 0.680 nan 8.290 nan 0.000 0.538 35 I N -0.352 120.179 120.570 -0.065 0.000 2.248 35 I HA 0.067 3.881 4.170 -0.592 0.000 0.248 35 I C 1.273 177.289 176.117 -0.167 0.000 1.107 35 I CA 0.863 62.092 61.300 -0.119 0.000 1.373 35 I CB -0.104 37.721 38.000 -0.292 0.000 1.055 35 I HN 0.158 nan 8.210 nan 0.000 0.418 36 F N 2.212 122.140 119.950 -0.037 0.000 2.504 36 F HA 0.303 4.476 4.527 -0.590 0.000 0.365 36 F C 1.450 177.264 175.800 0.023 0.000 1.140 36 F CA 0.887 58.889 58.000 0.003 0.000 1.077 36 F CB -0.206 38.766 39.000 -0.046 0.000 1.106 36 F HN 0.256 nan 8.300 nan 0.000 0.578 37 G N 2.219 111.064 108.800 0.074 0.000 2.132 37 G HA2 -0.260 3.345 3.960 -0.592 0.000 0.234 37 G HA3 -0.260 3.345 3.960 -0.592 0.000 0.234 37 G C -0.011 174.917 174.900 0.048 0.000 0.989 37 G CA -0.716 44.427 45.100 0.071 0.000 0.676 37 G HN 0.467 nan 8.290 nan 0.000 0.522 38 R N 0.297 120.828 120.500 0.051 0.000 2.494 38 R HA 0.627 4.612 4.340 -0.592 0.000 0.305 38 R C 0.428 176.773 176.300 0.077 0.000 0.959 38 R CA -0.772 55.365 56.100 0.061 0.000 0.864 38 R CB 1.076 31.421 30.300 0.075 0.000 1.159 38 R HN 0.495 nan 8.270 nan 0.000 0.446 39 Q N 0.715 120.527 119.800 0.021 0.000 2.584 39 Q HA 0.167 4.152 4.340 -0.592 0.000 0.235 39 Q C -0.264 175.741 176.000 0.008 0.000 1.079 39 Q CA 0.043 55.807 55.803 -0.065 0.000 0.977 39 Q CB 0.638 29.327 28.738 -0.080 0.000 1.293 39 Q HN 0.775 nan 8.270 nan 0.000 0.553 40 S N 0.013 115.607 115.700 -0.176 0.000 2.576 40 S HA 0.443 4.558 4.470 -0.592 0.000 0.276 40 S C 0.436 175.073 174.600 0.062 0.000 1.339 40 S CA -0.109 58.099 58.200 0.014 0.000 1.039 40 S CB 0.988 63.993 63.200 -0.325 0.000 0.902 40 S HN 1.165 nan 8.310 nan 0.000 0.516 41 G N 2.390 111.253 108.800 0.104 0.000 2.368 41 G HA2 -0.197 3.408 3.960 -0.592 0.000 0.290 41 G HA3 -0.197 3.408 3.960 -0.592 0.000 0.290 41 G C 0.017 175.133 174.900 0.360 0.000 1.098 41 G CA 0.303 45.433 45.100 0.049 0.000 1.073 41 G HN 1.223 nan 8.290 nan 0.000 0.511 42 Q N -1.378 118.642 119.800 0.367 0.000 2.175 42 Q HA 0.686 4.670 4.340 -0.592 0.000 0.225 42 Q C 0.565 176.677 176.000 0.188 0.000 0.837 42 Q CA 0.360 56.307 55.803 0.241 0.000 1.032 42 Q CB 1.030 29.870 28.738 0.169 0.000 1.137 42 Q HN 1.421 nan 8.270 nan 0.000 0.483 43 A N 0.837 123.767 122.820 0.182 0.000 2.605 43 A HA 0.355 4.319 4.320 -0.592 0.000 0.293 43 A C -0.761 176.477 177.584 -0.578 0.000 1.216 43 A CA -0.627 51.346 52.037 -0.106 0.000 0.742 43 A CB 0.775 19.741 19.000 -0.056 0.000 1.170 43 A HN 0.379 nan 8.150 nan 0.000 0.443 44 E N 1.274 121.251 120.200 -0.372 0.000 2.435 44 E HA 0.382 4.377 4.350 -0.592 0.000 0.256 44 E C 1.491 177.877 176.600 -0.357 0.000 1.245 44 E CA 1.320 57.484 56.400 -0.394 0.000 0.989 44 E CB 0.361 29.962 29.700 -0.165 0.000 0.983 44 E HN 1.474 nan 8.360 nan 0.000 0.480 45 G N 0.849 109.496 108.800 -0.255 0.000 3.444 45 G HA2 -0.389 3.215 3.960 -0.592 0.000 0.222 45 G HA3 -0.389 3.215 3.960 -0.592 0.000 0.222 45 G C 0.032 174.854 174.900 -0.130 0.000 1.358 45 G CA 0.581 45.601 45.100 -0.135 0.000 0.880 45 G HN 0.695 nan 8.290 nan 0.000 0.555 46 Y N 3.364 123.467 120.300 -0.328 0.000 2.511 46 Y HA 0.406 4.608 4.550 -0.580 0.000 0.347 46 Y C 1.227 177.081 175.900 -0.077 0.000 1.257 46 Y CA 0.292 58.265 58.100 -0.212 0.000 1.469 46 Y CB 0.632 38.871 38.460 -0.368 0.000 1.353 46 Y HN 0.622 nan 8.280 nan 0.000 0.617 47 S N 5.552 120.650 115.700 -1.004 0.000 3.355 47 S HA 0.091 4.206 4.470 -0.592 0.000 0.293 47 S C -0.544 173.848 174.600 -0.346 0.000 1.197 47 S CA -0.615 57.231 58.200 -0.589 0.000 1.117 47 S CB -1.187 61.698 63.200 -0.524 0.000 1.587 47 S HN 0.478 nan 8.310 nan 0.000 0.536 48 Y N 2.431 122.573 120.300 -0.263 0.000 2.240 48 Y HA 0.488 4.681 4.550 -0.595 0.000 0.341 48 Y C 1.507 177.382 175.900 -0.042 0.000 1.326 48 Y CA -1.170 56.889 58.100 -0.067 0.000 1.569 48 Y CB 0.299 38.756 38.460 -0.006 0.000 1.426 48 Y HN 0.643 nan 8.280 nan 0.000 0.587 49 T N -2.932 111.601 114.554 -0.034 0.000 2.900 49 T HA 0.267 4.261 4.350 -0.592 0.000 0.295 49 T C 0.436 175.124 174.700 -0.020 0.000 1.044 49 T CA -0.655 61.436 62.100 -0.015 0.000 0.995 49 T CB 1.741 70.603 68.868 -0.009 0.000 1.072 49 T HN 0.547 nan 8.240 nan 0.000 0.473 50 D N 2.415 122.815 120.400 0.000 0.000 2.106 50 D HA -0.164 4.120 4.640 -0.592 0.000 0.191 50 D C 2.296 178.586 176.300 -0.016 0.000 0.997 50 D CA 2.304 56.302 54.000 -0.003 0.000 0.834 50 D CB -0.358 40.443 40.800 0.001 0.000 0.956 50 D HN 0.784 nan 8.370 nan 0.000 0.448 51 A N 0.525 123.339 122.820 -0.010 0.000 1.873 51 A HA -0.318 3.647 4.320 -0.592 0.000 0.218 51 A C 2.193 179.765 177.584 -0.021 0.000 1.193 51 A CA 2.130 54.163 52.037 -0.008 0.000 0.629 51 A CB -1.201 17.808 19.000 0.016 0.000 0.826 51 A HN 0.422 nan 8.150 nan 0.000 0.447 52 N N 0.402 119.084 118.700 -0.030 0.000 2.069 52 N HA -0.159 4.225 4.740 -0.592 0.000 0.191 52 N C 1.657 177.116 175.510 -0.086 0.000 1.031 52 N CA 2.077 55.095 53.050 -0.054 0.000 0.852 52 N CB -0.448 37.971 38.487 -0.113 0.000 1.018 52 N HN 0.569 nan 8.380 nan 0.000 0.423 53 I N 1.105 121.626 120.570 -0.081 0.000 2.099 53 I HA -0.292 3.522 4.170 -0.592 0.000 0.239 53 I C 2.316 178.397 176.117 -0.060 0.000 1.066 53 I CA 1.357 62.624 61.300 -0.056 0.000 1.324 53 I CB -0.292 37.698 38.000 -0.017 0.000 1.037 53 I HN 0.139 nan 8.210 nan 0.000 0.401 54 K N 0.472 120.842 120.400 -0.050 0.000 2.211 54 K HA -0.205 3.759 4.320 -0.592 0.000 0.204 54 K C 1.568 178.119 176.600 -0.081 0.000 1.047 54 K CA 1.007 57.261 56.287 -0.055 0.000 0.935 54 K CB -0.143 32.332 32.500 -0.041 0.000 0.728 54 K HN -0.018 nan 8.250 nan 0.000 0.452 55 K N 2.334 122.677 120.400 -0.095 0.000 2.596 55 K HA -0.008 3.957 4.320 -0.592 0.000 0.211 55 K C -0.569 175.915 176.600 -0.193 0.000 1.046 55 K CA -0.347 55.856 56.287 -0.140 0.000 1.202 55 K CB -0.711 31.721 32.500 -0.114 0.000 0.925 55 K HN 0.180 nan 8.250 nan 0.000 0.486 56 N N 0.740 119.339 118.700 -0.170 0.000 1.939 56 N HA -0.147 4.237 4.740 -0.592 0.000 0.301 56 N C -0.798 174.537 175.510 -0.293 0.000 1.353 56 N CA 0.404 53.333 53.050 -0.201 0.000 0.851 56 N CB 0.115 38.522 38.487 -0.134 0.000 1.153 56 N HN -0.139 nan 8.380 nan 0.000 0.496 57 V N 3.833 123.458 119.914 -0.480 0.000 2.604 57 V HA 0.158 3.923 4.120 -0.592 0.000 0.305 57 V C 1.328 176.980 176.094 -0.737 0.000 1.043 57 V CA -0.841 61.061 62.300 -0.662 0.000 0.888 57 V CB 1.876 33.101 31.823 -0.997 0.000 0.995 57 V HN 0.692 nan 8.190 nan 0.000 0.429 58 L N 4.019 124.975 121.223 -0.445 0.000 2.376 58 L HA 0.060 4.045 4.340 -0.592 0.000 0.219 58 L C 0.363 177.125 176.870 -0.181 0.000 1.133 58 L CA 1.002 55.691 54.840 -0.251 0.000 0.816 58 L CB -0.086 41.900 42.059 -0.122 0.000 0.933 58 L HN 0.923 nan 8.230 nan 0.000 0.449 59 W N 1.613 122.818 121.300 -0.158 0.000 5.721 59 W HA -0.249 4.298 4.660 -0.188 0.000 0.406 59 W C 0.440 176.758 176.519 -0.335 0.000 1.576 59 W CA 0.186 57.341 57.345 -0.317 0.000 0.977 59 W CB -1.803 27.392 29.460 -0.440 0.000 2.771 59 W HN 0.423 nan 8.180 nan 0.000 1.435 60 D N -0.209 120.224 120.400 0.056 0.000 2.398 60 D HA 0.124 4.408 4.640 -0.592 0.000 0.247 60 D C 0.999 177.431 176.300 0.220 0.000 1.227 60 D CA 0.228 54.320 54.000 0.154 0.000 0.980 60 D CB 0.681 41.552 40.800 0.119 0.000 1.106 60 D HN 0.243 nan 8.370 nan 0.000 0.493 61 E N -0.118 120.262 120.200 0.301 0.000 2.077 61 E HA -0.229 3.766 4.350 -0.592 0.000 0.193 61 E C 1.706 178.345 176.600 0.065 0.000 0.989 61 E CA 1.582 58.088 56.400 0.177 0.000 0.800 61 E CB -0.312 29.363 29.700 -0.042 0.000 0.746 61 E HN 0.616 nan 8.360 nan 0.000 0.452 62 N N 0.371 119.123 118.700 0.086 0.000 2.080 62 N HA -0.161 4.223 4.740 -0.592 0.000 0.189 62 N C 1.460 177.009 175.510 0.066 0.000 1.036 62 N CA 1.605 54.696 53.050 0.069 0.000 0.846 62 N CB -0.030 38.509 38.487 0.086 0.000 1.015 62 N HN -0.005 nan 8.380 nan 0.000 0.423 63 N N 0.124 118.880 118.700 0.093 0.000 2.120 63 N HA -0.143 4.241 4.740 -0.592 0.000 0.188 63 N C 1.655 177.215 175.510 0.083 0.000 1.024 63 N CA 1.034 54.139 53.050 0.090 0.000 0.852 63 N CB -0.359 38.186 38.487 0.097 0.000 1.003 63 N HN 0.394 nan 8.380 nan 0.000 0.424 64 M N 0.062 119.794 119.600 0.220 0.000 2.086 64 M HA -0.151 3.973 4.480 -0.592 0.000 0.261 64 M C 2.202 178.567 176.300 0.108 0.000 1.067 64 M CA 1.268 56.706 55.300 0.230 0.000 1.116 64 M CB -0.164 32.492 32.600 0.093 0.000 1.348 64 M HN 0.130 nan 8.290 nan 0.000 0.407 65 S N 0.039 115.765 115.700 0.044 0.000 2.372 65 S HA -0.261 3.854 4.470 -0.592 0.000 0.227 65 S C 1.700 176.291 174.600 -0.015 0.000 1.044 65 S CA 2.182 60.383 58.200 0.001 0.000 1.050 65 S CB -0.361 62.823 63.200 -0.027 0.000 0.901 65 S HN 0.609 nan 8.310 nan 0.000 0.447 66 E N 0.234 120.398 120.200 -0.061 0.000 2.007 66 E HA -0.172 3.822 4.350 -0.592 0.000 0.194 66 E C 1.845 178.308 176.600 -0.229 0.000 0.999 66 E CA 1.931 58.254 56.400 -0.128 0.000 0.811 66 E CB -1.080 28.538 29.700 -0.137 0.000 0.762 66 E HN 0.689 nan 8.360 nan 0.000 0.450 67 Y N 1.035 120.973 120.300 -0.603 0.000 2.062 67 Y HA -0.311 3.838 4.550 -0.669 0.000 0.276 67 Y C 2.068 177.924 175.900 -0.074 0.000 1.189 67 Y CA 2.446 60.286 58.100 -0.434 0.000 1.130 67 Y CB -0.634 37.734 38.460 -0.155 0.000 0.959 67 Y HN 0.133 nan 8.280 nan 0.000 0.499 68 L N -0.556 120.623 121.223 -0.073 0.000 2.081 68 L HA -0.305 3.680 4.340 -0.592 0.000 0.212 68 L C 2.285 179.148 176.870 -0.012 0.000 1.080 68 L CA 1.983 56.806 54.840 -0.028 0.000 0.754 68 L CB -0.996 41.111 42.059 0.080 0.000 0.893 68 L HN 0.356 nan 8.230 nan 0.000 0.433 69 T N 0.115 114.640 114.554 -0.048 0.000 2.759 69 T HA -0.127 3.867 4.350 -0.592 0.000 0.269 69 T C 0.615 175.262 174.700 -0.088 0.000 1.042 69 T CA 1.618 63.691 62.100 -0.046 0.000 1.140 69 T CB -0.349 68.502 68.868 -0.028 0.000 0.864 69 T HN 0.530 nan 8.240 nan 0.000 0.455 70 N N -0.874 117.749 118.700 -0.129 0.000 2.679 70 N HA 0.240 4.624 4.740 -0.592 0.000 0.240 70 N C -3.420 172.009 175.510 -0.135 0.000 1.537 70 N CA -1.487 51.503 53.050 -0.099 0.000 0.793 70 N CB 0.575 39.053 38.487 -0.016 0.000 1.391 70 N HN 0.097 nan 8.380 nan 0.000 0.524 74 Y N 2.102 122.452 120.300 0.083 0.000 2.224 74 Y HA 0.170 4.374 4.550 -0.577 0.000 0.289 74 Y C 0.533 176.539 175.900 0.177 0.000 1.146 74 Y CA 1.411 59.601 58.100 0.150 0.000 1.182 74 Y CB 0.402 39.017 38.460 0.257 0.000 0.983 74 Y HN 0.006 nan 8.280 nan 0.000 0.524 75 I N 3.468 124.261 120.570 0.372 0.000 2.405 75 I HA 0.233 4.048 4.170 -0.592 0.000 0.280 75 I C -2.304 173.904 176.117 0.151 0.000 1.027 75 I CA -2.017 59.427 61.300 0.240 0.000 1.161 75 I CB 1.571 39.788 38.000 0.361 0.000 1.300 75 I HN -0.048 nan 8.210 nan 0.000 0.463 76 P HA 0.192 nan 4.420 nan 0.000 0.230 76 P C 0.234 177.562 177.300 0.047 0.000 1.791 76 P CA 0.130 63.261 63.100 0.052 0.000 1.020 76 P CB 0.130 31.843 31.700 0.021 0.000 1.977 77 G N -0.474 108.367 108.800 0.068 0.000 2.927 77 G HA2 0.151 3.755 3.960 -0.592 0.000 0.233 77 G HA3 0.151 3.755 3.960 -0.592 0.000 0.233 77 G C -0.957 173.990 174.900 0.079 0.000 3.757 77 G CA -0.454 44.679 45.100 0.056 0.000 0.546 77 G HN 0.484 nan 8.290 nan 0.000 0.384 78 T N -0.442 114.171 114.554 0.099 0.000 2.933 78 T HA 0.542 4.537 4.350 -0.592 0.000 0.305 78 T C 0.928 175.692 174.700 0.106 0.000 1.092 78 T CA -0.371 61.806 62.100 0.128 0.000 1.008 78 T CB 1.784 70.778 68.868 0.211 0.000 1.102 78 T HN 0.380 nan 8.240 nan 0.000 0.469 79 K N 2.853 123.317 120.400 0.106 0.000 2.525 79 K HA 0.335 4.299 4.320 -0.592 0.000 0.192 79 K C 0.969 177.635 176.600 0.109 0.000 1.029 79 K CA 0.365 56.706 56.287 0.091 0.000 1.029 79 K CB -0.244 32.305 32.500 0.082 0.000 0.814 79 K HN 0.632 nan 8.250 nan 0.000 0.503 80 A N 1.425 124.333 122.820 0.147 0.000 2.993 80 A HA 0.234 4.199 4.320 -0.592 0.000 0.281 80 A C 0.509 178.180 177.584 0.145 0.000 1.847 80 A CA 0.308 52.448 52.037 0.173 0.000 1.470 80 A CB -0.624 18.526 19.000 0.250 0.000 1.028 80 A HN 0.384 nan 8.150 nan 0.000 0.604 81 A N 2.222 125.108 122.820 0.111 0.000 3.004 81 A HA 0.411 4.376 4.320 -0.592 0.000 0.252 81 A C -0.011 177.627 177.584 0.090 0.000 1.802 81 A CA -0.157 51.922 52.037 0.070 0.000 1.424 81 A CB -0.873 18.156 19.000 0.047 0.000 1.005 81 A HN 0.759 nan 8.150 nan 0.000 0.631 82 F N 0.715 120.658 119.950 -0.011 0.000 2.399 82 F HA 0.568 4.778 4.527 -0.530 0.000 0.334 82 F C 0.845 176.624 175.800 -0.035 0.000 1.097 82 F CA -1.485 56.503 58.000 -0.020 0.000 1.076 82 F CB 1.298 40.289 39.000 -0.013 0.000 1.162 82 F HN 0.167 nan 8.300 nan 0.000 0.495 83 G N 4.403 112.496 108.800 -1.179 0.000 2.852 83 G HA2 0.348 3.953 3.960 -0.592 0.000 0.280 83 G HA3 0.348 3.953 3.960 -0.592 0.000 0.280 83 G C 0.610 174.715 174.900 -1.325 0.000 0.731 83 G CA -0.139 44.399 45.100 -0.936 0.000 2.037 83 G HN 1.174 nan 8.290 nan 0.000 0.560 84 G N 1.475 109.712 108.800 -0.937 0.000 2.772 84 G HA2 -0.167 3.438 3.960 -0.592 0.000 0.286 84 G HA3 -0.167 3.438 3.960 -0.592 0.000 0.286 84 G C 0.585 175.337 174.900 -0.248 0.000 0.423 84 G CA -0.357 44.466 45.100 -0.462 0.000 1.142 84 G HN 0.694 nan 8.290 nan 0.000 0.211 85 L N 2.718 123.957 121.223 0.027 0.000 2.617 85 L HA 0.048 4.032 4.340 -0.592 0.000 0.282 85 L C 1.800 178.689 176.870 0.031 0.000 1.174 85 L CA 0.066 54.978 54.840 0.119 0.000 1.016 85 L CB 0.179 42.374 42.059 0.227 0.000 1.337 85 L HN 0.716 nan 8.230 nan 0.000 0.460 86 K N 1.706 122.101 120.400 -0.007 0.000 2.167 86 K HA -0.099 3.865 4.320 -0.592 0.000 0.203 86 K C 1.768 178.374 176.600 0.010 0.000 1.052 86 K CA 0.836 57.117 56.287 -0.010 0.000 0.956 86 K CB 0.183 32.665 32.500 -0.030 0.000 0.735 86 K HN 0.436 nan 8.250 nan 0.000 0.451 87 K N 0.595 121.007 120.400 0.021 0.000 2.107 87 K HA -0.297 3.668 4.320 -0.592 0.000 0.211 87 K C 1.075 177.692 176.600 0.028 0.000 1.049 87 K CA 2.044 58.346 56.287 0.025 0.000 0.927 87 K CB -0.064 32.457 32.500 0.035 0.000 0.714 87 K HN 0.242 nan 8.250 nan 0.000 0.452 88 E N -1.935 118.285 120.200 0.034 0.000 4.666 88 E HA -0.362 3.633 4.350 -0.592 0.000 0.159 88 E C 1.239 177.865 176.600 0.044 0.000 1.083 88 E CA 1.882 58.303 56.400 0.035 0.000 2.496 88 E CB -0.881 28.837 29.700 0.030 0.000 1.689 88 E HN 0.076 nan 8.360 nan 0.000 0.531 89 K N 1.085 121.510 120.400 0.042 0.000 1.995 89 K HA 0.018 3.982 4.320 -0.592 0.000 0.207 89 K C 1.590 178.223 176.600 0.053 0.000 1.041 89 K CA 1.727 58.042 56.287 0.048 0.000 0.942 89 K CB -0.437 32.086 32.500 0.038 0.000 0.731 89 K HN 0.232 nan 8.250 nan 0.000 0.439 90 D N 0.377 120.804 120.400 0.046 0.000 2.149 90 D HA -0.216 4.069 4.640 -0.592 0.000 0.194 90 D C 1.912 178.246 176.300 0.057 0.000 1.001 90 D CA 0.871 54.899 54.000 0.048 0.000 0.849 90 D CB -0.069 40.755 40.800 0.041 0.000 0.939 90 D HN 0.142 nan 8.370 nan 0.000 0.449 91 R N 0.665 121.198 120.500 0.054 0.000 2.134 91 R HA -0.229 3.755 4.340 -0.592 0.000 0.248 91 R C 1.820 178.145 176.300 0.041 0.000 1.143 91 R CA 1.996 58.124 56.100 0.046 0.000 0.957 91 R CB -0.298 30.025 30.300 0.037 0.000 0.867 91 R HN 0.317 nan 8.270 nan 0.000 0.441 92 N N -0.043 118.701 118.700 0.073 0.000 2.069 92 N HA -0.170 4.214 4.740 -0.592 0.000 0.191 92 N C 1.408 177.020 175.510 0.170 0.000 1.031 92 N CA 1.696 54.832 53.050 0.144 0.000 0.852 92 N CB -0.170 38.433 38.487 0.193 0.000 1.018 92 N HN 0.282 nan 8.380 nan 0.000 0.423 93 D N 0.756 121.229 120.400 0.123 0.000 2.084 93 D HA -0.118 4.167 4.640 -0.592 0.000 0.194 93 D C 2.091 178.464 176.300 0.123 0.000 0.990 93 D CA 0.652 54.720 54.000 0.114 0.000 0.826 93 D CB -0.488 40.356 40.800 0.075 0.000 0.971 93 D HN 0.086 nan 8.370 nan 0.000 0.453 94 L N 1.620 122.906 121.223 0.105 0.000 1.978 94 L HA -0.203 3.781 4.340 -0.592 0.000 0.218 94 L C 2.282 179.233 176.870 0.135 0.000 1.075 94 L CA 1.563 56.487 54.840 0.141 0.000 0.767 94 L CB -0.989 41.137 42.059 0.110 0.000 0.890 94 L HN 0.023 nan 8.230 nan 0.000 0.434 95 I N -0.944 119.648 120.570 0.037 0.000 2.208 95 I HA -0.359 3.456 4.170 -0.592 0.000 0.245 95 I C 2.278 178.323 176.117 -0.120 0.000 1.097 95 I CA 1.784 63.033 61.300 -0.084 0.000 1.363 95 I CB -0.848 36.988 38.000 -0.273 0.000 1.051 95 I HN 0.352 nan 8.210 nan 0.000 0.413 96 T N 0.173 114.764 114.554 0.060 0.000 2.607 96 T HA -0.306 3.688 4.350 -0.592 0.000 0.267 96 T C 1.771 176.466 174.700 -0.008 0.000 1.049 96 T CA 2.126 64.295 62.100 0.114 0.000 1.162 96 T CB -0.638 68.339 68.868 0.182 0.000 0.863 96 T HN 0.405 nan 8.240 nan 0.000 0.424 97 Y N 1.459 121.717 120.300 -0.070 0.000 2.114 97 Y HA -0.171 4.014 4.550 -0.610 0.000 0.282 97 Y C 2.167 177.952 175.900 -0.192 0.000 1.165 97 Y CA 1.187 59.221 58.100 -0.110 0.000 1.148 97 Y CB -0.733 37.681 38.460 -0.076 0.000 0.972 97 Y HN 0.106 nan 8.280 nan 0.000 0.504 98 L N 0.694 121.746 121.223 -0.285 0.000 1.989 98 L HA -0.248 3.736 4.340 -0.592 0.000 0.211 98 L C 2.750 179.315 176.870 -0.509 0.000 1.071 98 L CA 2.348 56.963 54.840 -0.375 0.000 0.749 98 L CB -0.694 41.356 42.059 -0.014 0.000 0.890 98 L HN 0.245 nan 8.230 nan 0.000 0.431 99 K N -0.578 119.350 120.400 -0.788 0.000 2.059 99 K HA -0.281 3.683 4.320 -0.592 0.000 0.212 99 K C 2.344 178.664 176.600 -0.466 0.000 1.050 99 K CA 1.662 57.378 56.287 -0.951 0.000 0.927 99 K CB -0.094 31.936 32.500 -0.783 0.000 0.714 99 K HN 0.002 nan 8.250 nan 0.000 0.447 100 K N 0.300 120.480 120.400 -0.367 0.000 2.057 100 K HA -0.057 3.908 4.320 -0.592 0.000 0.206 100 K C 1.978 178.392 176.600 -0.310 0.000 1.050 100 K CA 1.402 57.526 56.287 -0.271 0.000 0.935 100 K CB -0.297 32.081 32.500 -0.202 0.000 0.715 100 K HN 0.297 nan 8.250 nan 0.000 0.439 101 A N -0.013 122.520 122.820 -0.479 0.000 1.969 101 A HA -0.070 3.895 4.320 -0.592 0.000 0.218 101 A C 1.922 179.294 177.584 -0.353 0.000 1.169 101 A CA 1.778 53.528 52.037 -0.479 0.000 0.635 101 A CB -0.284 18.217 19.000 -0.832 0.000 0.810 101 A HN 0.264 nan 8.150 nan 0.000 0.445 102 S N -0.439 115.061 115.700 -0.333 0.000 2.552 102 S HA 0.217 4.331 4.470 -0.592 0.000 0.246 102 S C 0.377 174.857 174.600 -0.201 0.000 1.019 102 S CA -0.442 57.584 58.200 -0.289 0.000 1.045 102 S CB -0.432 62.760 63.200 -0.013 0.000 0.784 102 S HN 0.643 nan 8.310 nan 0.000 0.453 103 E N 0.000 120.080 120.200 -0.200 0.000 2.725 103 E HA 0.000 3.995 4.350 -0.592 0.000 0.291 103 E CA 0.000 56.329 56.400 -0.119 0.000 0.976 103 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440