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 1htl_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 P HA 0.240 nan 4.420 nan 0.000 0.269 2 P C -0.401 176.906 177.300 0.012 0.000 1.209 2 P CA 0.194 63.302 63.100 0.013 0.000 0.776 2 P CB 0.632 32.345 31.700 0.022 0.000 0.876 3 Q N 0.225 120.028 119.800 0.006 0.000 2.189 3 Q HA 0.235 4.575 4.340 0.000 0.000 0.221 3 Q C -0.433 175.568 176.000 0.001 0.000 0.848 3 Q CA 0.011 55.817 55.803 0.004 0.000 1.007 3 Q CB 0.673 29.412 28.738 0.002 0.000 1.116 3 Q HN 0.485 nan 8.270 nan 0.000 0.481 4 T N -0.782 113.773 114.554 0.003 0.000 2.886 4 T HA 0.171 4.521 4.350 0.000 0.000 0.330 4 T C 0.454 175.153 174.700 -0.002 0.000 1.488 4 T CA -0.706 61.393 62.100 -0.002 0.000 1.054 4 T CB 1.348 70.213 68.868 -0.005 0.000 1.348 4 T HN 0.144 nan 8.240 nan 0.000 0.489 5 I N 1.534 122.098 120.570 -0.011 0.000 2.226 5 I HA -0.205 3.965 4.170 0.000 0.000 0.245 5 I C 2.396 178.504 176.117 -0.015 0.000 1.100 5 I CA 2.115 63.403 61.300 -0.020 0.000 1.374 5 I CB -0.090 37.887 38.000 -0.038 0.000 1.057 5 I HN 0.909 nan 8.210 nan 0.000 0.413 6 T N -1.083 113.462 114.554 -0.015 0.000 2.759 6 T HA -0.272 4.078 4.350 0.000 0.000 0.269 6 T C 1.728 176.428 174.700 -0.000 0.000 1.042 6 T CA 1.801 63.893 62.100 -0.013 0.000 1.140 6 T CB -0.488 68.371 68.868 -0.016 0.000 0.864 6 T HN 0.559 nan 8.240 nan 0.000 0.455 7 E N 0.698 120.901 120.200 0.004 0.000 2.051 7 E HA -0.000 4.350 4.350 0.000 0.000 0.189 7 E C 2.184 178.801 176.600 0.029 0.000 0.979 7 E CA 0.457 56.863 56.400 0.010 0.000 0.803 7 E CB -0.190 29.513 29.700 0.005 0.000 0.761 7 E HN 0.481 nan 8.360 nan 0.000 0.451 8 L N 0.512 121.761 121.223 0.045 0.000 1.994 8 L HA -0.213 4.127 4.340 0.000 0.000 0.208 8 L C 2.625 179.613 176.870 0.196 0.000 1.071 8 L CA 1.745 56.647 54.840 0.104 0.000 0.745 8 L CB -0.505 41.606 42.059 0.086 0.000 0.892 8 L HN 0.370 nan 8.230 nan 0.000 0.431 9 c N -0.677 117.994 118.600 0.118 0.000 2.393 9 c HA -0.234 4.336 4.570 0.000 0.000 0.276 9 c C 3.134 177.338 174.090 0.191 0.000 1.215 9 c CA 1.562 57.965 56.329 0.123 0.000 1.743 9 c CB -0.890 41.620 42.510 -0.000 0.000 2.044 9 c HN 0.714 nan 8.230 nan 0.000 0.464 10 S N 0.305 116.058 115.700 0.087 0.000 2.535 10 S HA -0.198 4.272 4.470 0.000 0.000 0.259 10 S C 1.297 175.909 174.600 0.019 0.000 0.977 10 S CA 1.760 59.988 58.200 0.046 0.000 0.962 10 S CB -0.617 62.593 63.200 0.017 0.000 0.742 10 S HN 0.931 nan 8.310 nan 0.000 0.530 11 E N -1.407 118.784 120.200 -0.015 0.000 2.714 11 E HA 0.134 4.484 4.350 0.000 0.000 0.219 11 E C -0.850 175.560 176.600 -0.316 0.000 0.979 11 E CA -0.478 55.817 56.400 -0.175 0.000 1.092 11 E CB 0.136 29.676 29.700 -0.266 0.000 1.049 11 E HN 0.489 nan 8.360 nan 0.000 0.487 12 Y N 1.407 121.756 120.300 0.082 0.000 2.352 12 Y HA 0.415 4.965 4.550 -0.000 0.000 0.339 12 Y C 0.583 176.569 175.900 0.144 0.000 0.992 12 Y CA -1.096 57.095 58.100 0.151 0.000 1.100 12 Y CB 1.271 39.882 38.460 0.252 0.000 1.192 12 Y HN -0.167 nan 8.280 nan 0.000 0.458 13 R N 1.625 122.273 120.500 0.246 0.000 2.643 13 R HA 0.022 4.362 4.340 0.000 0.000 0.270 13 R C -0.083 176.381 176.300 0.273 0.000 1.061 13 R CA 0.358 56.570 56.100 0.188 0.000 1.107 13 R CB 0.000 30.376 30.300 0.126 0.000 0.999 13 R HN 0.935 nan 8.270 nan 0.000 0.460 14 N N -0.489 118.340 118.700 0.216 0.000 2.815 14 N HA -0.172 4.568 4.740 0.000 0.000 0.248 14 N C -1.110 174.580 175.510 0.299 0.000 1.110 14 N CA 1.114 54.314 53.050 0.250 0.000 0.699 14 N CB -0.711 37.935 38.487 0.265 0.000 1.040 14 N HN 0.736 nan 8.380 nan 0.000 0.555 15 T N -2.781 111.888 114.554 0.192 0.000 2.950 15 T HA 0.667 5.017 4.350 0.000 0.000 0.288 15 T C -0.452 174.285 174.700 0.062 0.000 1.035 15 T CA -0.728 61.418 62.100 0.075 0.000 1.028 15 T CB 2.928 71.822 68.868 0.043 0.000 1.109 15 T HN 0.181 nan 8.240 nan 0.000 0.514 16 Q N 0.948 120.770 119.800 0.036 0.000 2.295 16 Q HA 0.430 4.770 4.340 0.000 0.000 0.268 16 Q C -1.589 174.436 176.000 0.042 0.000 1.010 16 Q CA -0.837 54.987 55.803 0.035 0.000 0.856 16 Q CB 1.858 30.647 28.738 0.086 0.000 1.349 16 Q HN 0.650 nan 8.270 nan 0.000 0.412 17 I N 3.092 123.636 120.570 -0.042 0.000 2.532 17 I HA 0.283 4.453 4.170 0.000 0.000 0.292 17 I C -0.751 175.324 176.117 -0.071 0.000 1.014 17 I CA -0.073 61.211 61.300 -0.026 0.000 1.340 17 I CB 0.681 38.650 38.000 -0.051 0.000 1.422 17 I HN 0.665 nan 8.210 nan 0.000 0.528 18 Y N 2.410 122.645 120.300 -0.108 0.000 2.331 18 Y HA 0.226 4.776 4.550 0.000 0.000 0.326 18 Y C 0.203 176.028 175.900 -0.125 0.000 1.020 18 Y CA -0.655 57.387 58.100 -0.096 0.000 1.136 18 Y CB 1.896 40.285 38.460 -0.118 0.000 1.157 18 Y HN 0.392 nan 8.280 nan 0.000 0.444 19 T N 5.472 120.044 114.554 0.030 0.000 2.739 19 T HA 0.242 4.592 4.350 0.000 0.000 0.298 19 T C 1.142 175.818 174.700 -0.040 0.000 0.929 19 T CA -0.143 61.944 62.100 -0.021 0.000 1.014 19 T CB 0.325 69.175 68.868 -0.030 0.000 0.914 19 T HN 0.481 nan 8.240 nan 0.000 0.509 20 I N 2.233 122.730 120.570 -0.122 0.000 2.927 20 I HA 0.090 4.260 4.170 0.000 0.000 0.268 20 I C 1.429 177.446 176.117 -0.167 0.000 1.153 20 I CA 0.297 61.450 61.300 -0.245 0.000 1.459 20 I CB -1.197 36.463 38.000 -0.567 0.000 1.149 20 I HN 0.599 nan 8.210 nan 0.000 0.443 21 N N 2.748 121.386 118.700 -0.104 0.000 2.702 21 N HA -0.252 4.488 4.740 0.000 0.000 0.261 21 N C -0.585 174.915 175.510 -0.017 0.000 0.965 21 N CA 0.873 53.896 53.050 -0.045 0.000 0.795 21 N CB -0.684 37.787 38.487 -0.027 0.000 0.909 21 N HN 0.570 nan 8.380 nan 0.000 0.546 22 D N -1.514 118.883 120.400 -0.004 0.000 2.665 22 D HA 0.411 5.051 4.640 0.000 0.000 0.287 22 D C -1.060 175.374 176.300 0.222 0.000 1.266 22 D CA -0.655 53.402 54.000 0.096 0.000 0.830 22 D CB 0.820 41.694 40.800 0.123 0.000 1.356 22 D HN 0.306 nan 8.370 nan 0.000 0.437 23 K N 0.407 120.974 120.400 0.278 0.000 2.168 23 K HA 0.630 4.950 4.320 0.000 0.000 0.239 23 K C -0.082 176.737 176.600 0.364 0.000 0.999 23 K CA -0.867 55.591 56.287 0.285 0.000 0.900 23 K CB 1.207 33.784 32.500 0.128 0.000 1.111 23 K HN 0.351 nan 8.250 nan 0.000 0.452 24 I N 2.229 122.901 120.570 0.169 0.000 2.556 24 I HA -0.053 4.117 4.170 0.000 0.000 0.284 24 I C 1.052 177.187 176.117 0.029 0.000 1.114 24 I CA -0.313 60.887 61.300 -0.166 0.000 1.418 24 I CB 0.733 38.736 38.000 0.004 0.000 1.394 24 I HN 0.646 nan 8.210 nan 0.000 0.552 25 L N 5.852 127.008 121.223 -0.112 0.000 2.298 25 L HA 0.137 4.477 4.340 0.000 0.000 0.209 25 L C 0.853 177.752 176.870 0.048 0.000 1.084 25 L CA 0.971 55.831 54.840 0.034 0.000 0.816 25 L CB 0.165 42.233 42.059 0.014 0.000 0.967 25 L HN 0.752 nan 8.230 nan 0.000 0.460 26 S N -1.744 113.898 115.700 -0.096 0.000 2.546 26 S HA 0.484 4.954 4.470 0.000 0.000 0.274 26 S C -1.319 173.104 174.600 -0.296 0.000 1.121 26 S CA -0.579 57.518 58.200 -0.172 0.000 0.887 26 S CB 1.363 64.490 63.200 -0.121 0.000 1.094 26 S HN 0.190 nan 8.310 nan 0.000 0.474 27 Y N 1.258 121.218 120.300 -0.566 0.000 2.346 27 Y HA 0.643 5.193 4.550 0.000 0.000 0.332 27 Y C -1.066 174.651 175.900 -0.305 0.000 0.985 27 Y CA -0.199 57.595 58.100 -0.511 0.000 1.112 27 Y CB 2.067 40.015 38.460 -0.853 0.000 1.170 27 Y HN 0.837 nan 8.280 nan 0.000 0.447 28 T N 6.593 120.727 114.554 -0.700 0.000 2.824 28 T HA 0.331 4.681 4.350 0.000 0.000 0.282 28 T C -1.401 172.910 174.700 -0.648 0.000 0.993 28 T CA -0.725 61.071 62.100 -0.506 0.000 0.967 28 T CB 1.291 69.987 68.868 -0.287 0.000 0.960 28 T HN 0.700 nan 8.240 nan 0.000 0.441 29 E N 1.809 121.750 120.200 -0.433 0.000 2.272 29 E HA 0.565 4.915 4.350 0.000 0.000 0.269 29 E C -1.386 175.132 176.600 -0.137 0.000 0.877 29 E CA -0.589 55.633 56.400 -0.296 0.000 0.755 29 E CB 1.621 31.227 29.700 -0.158 0.000 1.192 29 E HN 0.540 nan 8.360 nan 0.000 0.422 30 S N 3.851 119.490 115.700 -0.101 0.000 2.521 30 S HA 0.410 4.880 4.470 0.000 0.000 0.295 30 S C 0.037 174.616 174.600 -0.036 0.000 1.098 30 S CA -0.631 57.533 58.200 -0.061 0.000 0.999 30 S CB 0.918 64.080 63.200 -0.064 0.000 1.034 30 S HN 0.647 nan 8.310 nan 0.000 0.483 31 M N 3.307 122.894 119.600 -0.022 0.000 2.412 31 M HA 0.593 5.073 4.480 0.000 0.000 0.315 31 M C 0.403 176.696 176.300 -0.011 0.000 1.092 31 M CA -0.581 54.712 55.300 -0.012 0.000 0.974 31 M CB 0.349 32.947 32.600 -0.004 0.000 1.437 31 M HN 0.473 nan 8.290 nan 0.000 0.524 32 A N 1.554 124.364 122.820 -0.017 0.000 2.445 32 A HA 0.599 4.919 4.320 0.000 0.000 0.242 32 A C 0.841 178.418 177.584 -0.012 0.000 1.075 32 A CA 0.035 52.063 52.037 -0.015 0.000 0.777 32 A CB -0.197 18.791 19.000 -0.019 0.000 1.013 32 A HN 0.597 nan 8.150 nan 0.000 0.493 33 G N 0.533 109.327 108.800 -0.009 0.000 2.254 33 G HA2 0.369 4.329 3.960 0.000 0.000 0.253 33 G HA3 0.369 4.329 3.960 0.000 0.000 0.253 33 G C 0.546 175.442 174.900 -0.007 0.000 1.246 33 G CA 0.412 45.508 45.100 -0.007 0.000 0.946 33 G HN 1.003 nan 8.290 nan 0.000 0.474 34 K N 0.623 121.020 120.400 -0.005 0.000 3.553 34 K HA -0.157 4.163 4.320 0.000 0.000 0.303 34 K C 1.022 177.619 176.600 -0.005 0.000 1.327 34 K CA 1.181 57.466 56.287 -0.003 0.000 0.983 34 K CB -0.653 31.844 32.500 -0.005 0.000 1.275 34 K HN 0.455 nan 8.250 nan 0.000 0.453 35 R N 1.304 121.798 120.500 -0.010 0.000 2.629 35 R HA 0.112 4.452 4.340 0.000 0.000 0.386 35 R C -0.833 175.454 176.300 -0.021 0.000 1.071 35 R CA -0.027 56.063 56.100 -0.016 0.000 1.104 35 R CB 0.421 30.707 30.300 -0.023 0.000 1.370 35 R HN 0.260 nan 8.270 nan 0.000 0.574 36 E N 2.558 122.750 120.200 -0.013 0.000 2.059 36 E HA 0.101 4.451 4.350 0.000 0.000 0.262 36 E C 0.663 177.254 176.600 -0.016 0.000 1.230 36 E CA 0.399 56.791 56.400 -0.014 0.000 0.951 36 E CB 0.146 29.843 29.700 -0.005 0.000 1.038 36 E HN 0.211 nan 8.360 nan 0.000 0.425 37 M N -1.045 118.536 119.600 -0.033 0.000 3.012 37 M HA 0.570 5.050 4.480 0.000 0.000 0.272 37 M C -1.604 174.646 176.300 -0.083 0.000 1.187 37 M CA -1.151 54.127 55.300 -0.038 0.000 0.813 37 M CB 1.312 33.896 32.600 -0.026 0.000 1.626 37 M HN 0.006 nan 8.290 nan 0.000 0.507 38 V N 1.700 121.562 119.914 -0.087 0.000 2.680 38 V HA 0.712 4.832 4.120 0.000 0.000 0.309 38 V C -0.748 175.265 176.094 -0.135 0.000 1.052 38 V CA -0.562 61.634 62.300 -0.173 0.000 0.908 38 V CB 2.188 33.942 31.823 -0.115 0.000 1.001 38 V HN 0.731 nan 8.190 nan 0.000 0.431 39 I N 5.339 125.785 120.570 -0.207 0.000 2.534 39 I HA 0.579 4.749 4.170 0.000 0.000 0.288 39 I C -0.824 175.189 176.117 -0.172 0.000 1.077 39 I CA -0.551 60.668 61.300 -0.135 0.000 1.051 39 I CB 2.025 39.944 38.000 -0.135 0.000 1.234 39 I HN 0.597 nan 8.210 nan 0.000 0.425 40 I N 2.535 123.053 120.570 -0.086 0.000 2.608 40 I HA 0.783 4.953 4.170 0.000 0.000 0.295 40 I C -0.245 175.778 176.117 -0.156 0.000 1.049 40 I CA -0.365 60.856 61.300 -0.133 0.000 1.063 40 I CB 2.327 40.272 38.000 -0.092 0.000 1.248 40 I HN 0.576 nan 8.210 nan 0.000 0.424 41 T N 1.139 115.534 114.554 -0.265 0.000 2.924 41 T HA 0.719 5.069 4.350 0.000 0.000 0.291 41 T C -0.904 173.549 174.700 -0.412 0.000 1.045 41 T CA -0.525 61.437 62.100 -0.229 0.000 1.015 41 T CB 1.767 70.552 68.868 -0.138 0.000 1.103 41 T HN 0.437 nan 8.240 nan 0.000 0.496 42 F N 0.677 120.652 119.950 0.042 0.000 2.546 42 F HA 0.560 5.087 4.527 -0.000 0.000 0.320 42 F C 1.688 177.513 175.800 0.042 0.000 1.076 42 F CA -1.399 56.644 58.000 0.072 0.000 0.928 42 F CB 2.269 41.336 39.000 0.112 0.000 1.189 42 F HN 0.797 nan 8.300 nan 0.000 0.465 43 K N 0.578 121.119 120.400 0.235 0.000 2.107 43 K HA -0.209 4.111 4.320 0.000 0.000 0.211 43 K C 0.929 177.602 176.600 0.122 0.000 1.049 43 K CA 2.105 58.475 56.287 0.140 0.000 0.927 43 K CB -0.216 32.364 32.500 0.132 0.000 0.714 43 K HN 0.640 nan 8.250 nan 0.000 0.452 44 S N -0.079 115.717 115.700 0.160 0.000 3.033 44 S HA 0.208 4.678 4.470 0.000 0.000 0.258 44 S C 1.144 175.804 174.600 0.100 0.000 1.207 44 S CA 0.093 58.363 58.200 0.117 0.000 1.248 44 S CB -0.269 62.998 63.200 0.112 0.000 0.932 44 S HN 0.629 nan 8.310 nan 0.000 0.472 45 G N 1.291 110.135 108.800 0.073 0.000 2.542 45 G HA2 -0.393 3.567 3.960 0.000 0.000 0.251 45 G HA3 -0.393 3.567 3.960 0.000 0.000 0.251 45 G C -0.026 174.858 174.900 -0.026 0.000 1.016 45 G CA 0.731 45.846 45.100 0.024 0.000 0.646 45 G HN 0.638 nan 8.290 nan 0.000 0.553 46 E N 1.443 121.632 120.200 -0.017 0.000 2.465 46 E HA 0.447 4.797 4.350 0.000 0.000 0.260 46 E C 0.257 176.597 176.600 -0.432 0.000 0.980 46 E CA 0.795 57.053 56.400 -0.237 0.000 0.927 46 E CB 0.560 30.165 29.700 -0.158 0.000 0.934 46 E HN 0.227 nan 8.360 nan 0.000 0.459 47 T N 3.109 117.249 114.554 -0.690 0.000 2.885 47 T HA 0.644 4.994 4.350 0.000 0.000 0.285 47 T C -0.901 173.271 174.700 -0.879 0.000 1.019 47 T CA -0.594 61.166 62.100 -0.568 0.000 1.010 47 T CB 0.456 69.155 68.868 -0.281 0.000 1.022 47 T HN 0.222 nan 8.240 nan 0.000 0.466 48 F N 0.961 120.891 119.950 -0.032 0.000 2.643 48 F HA 0.591 5.118 4.527 0.000 0.000 0.314 48 F C -0.049 175.733 175.800 -0.030 0.000 1.096 48 F CA -1.077 56.903 58.000 -0.032 0.000 0.953 48 F CB 2.035 41.017 39.000 -0.029 0.000 1.345 48 F HN 0.546 nan 8.300 nan 0.000 0.468 49 Q N -0.431 119.485 119.800 0.194 0.000 2.605 49 Q HA 0.889 5.229 4.340 0.000 0.000 0.296 49 Q C -2.185 173.880 176.000 0.107 0.000 1.056 49 Q CA -1.182 54.679 55.803 0.097 0.000 0.778 49 Q CB 2.694 31.469 28.738 0.061 0.000 1.497 49 Q HN 0.390 nan 8.270 nan 0.000 0.443 50 V N 1.788 121.742 119.914 0.067 0.000 2.349 50 V HA 0.244 4.364 4.120 0.000 0.000 0.284 50 V C -0.576 175.557 176.094 0.065 0.000 1.014 50 V CA -0.707 61.638 62.300 0.075 0.000 0.826 50 V CB 0.859 32.708 31.823 0.043 0.000 1.009 50 V HN 0.773 nan 8.190 nan 0.000 0.431 51 E N 2.419 122.681 120.200 0.103 0.000 2.468 51 E HA 0.142 4.492 4.350 0.000 0.000 0.263 51 E C -0.095 176.545 176.600 0.067 0.000 1.192 51 E CA -0.200 56.256 56.400 0.093 0.000 1.016 51 E CB 0.426 30.212 29.700 0.142 0.000 0.980 51 E HN 0.451 nan 8.360 nan 0.000 0.467 52 V N 2.708 122.661 119.914 0.065 0.000 2.775 52 V HA 0.095 4.215 4.120 0.000 0.000 0.299 52 V C -1.817 174.334 176.094 0.095 0.000 1.062 52 V CA -1.408 60.922 62.300 0.050 0.000 1.063 52 V CB 0.564 32.407 31.823 0.034 0.000 0.994 52 V HN 0.687 nan 8.190 nan 0.000 0.483 53 P HA -0.007 nan 4.420 nan 0.000 0.245 53 P C 0.372 177.796 177.300 0.206 0.000 1.347 53 P CA 0.333 63.499 63.100 0.109 0.000 1.314 53 P CB -0.392 31.336 31.700 0.047 0.000 1.679 54 G N 2.013 111.033 108.800 0.366 0.000 2.441 54 G HA2 0.068 4.028 3.960 0.000 0.000 0.243 54 G HA3 0.068 4.028 3.960 0.000 0.000 0.243 54 G C 1.098 175.989 174.900 -0.015 0.000 1.281 54 G CA -0.398 44.725 45.100 0.038 0.000 0.854 54 G HN 0.271 nan 8.290 nan 0.000 0.560 55 S N 0.596 116.255 115.700 -0.068 0.000 2.442 55 S HA -0.162 4.308 4.470 0.000 0.000 0.236 55 S C 2.088 176.630 174.600 -0.097 0.000 1.007 55 S CA 1.290 59.459 58.200 -0.051 0.000 0.965 55 S CB -0.087 63.086 63.200 -0.045 0.000 0.773 55 S HN 0.747 nan 8.310 nan 0.000 0.504 56 Q N 0.303 119.968 119.800 -0.224 0.000 2.482 56 Q HA 0.015 4.355 4.340 0.000 0.000 0.209 56 Q C -0.282 175.587 176.000 -0.219 0.000 0.961 56 Q CA 0.376 56.038 55.803 -0.235 0.000 0.945 56 Q CB 0.088 28.653 28.738 -0.288 0.000 1.012 56 Q HN 0.651 nan 8.270 nan 0.000 0.515 57 H N -0.403 118.636 119.070 -0.051 0.000 2.505 57 H HA 0.300 4.856 4.556 0.000 0.000 0.351 57 H C 0.117 175.439 175.328 -0.009 0.000 1.151 57 H CA -0.659 55.368 56.048 -0.034 0.000 1.339 57 H CB 0.952 30.698 29.762 -0.028 0.000 1.483 57 H HN 0.246 nan 8.280 nan 0.000 0.558 58 I N -1.469 119.189 120.570 0.146 0.000 2.934 58 I HA 0.256 4.427 4.170 0.000 0.000 0.315 58 I C 0.067 176.226 176.117 0.070 0.000 0.997 58 I CA -0.662 60.688 61.300 0.084 0.000 1.184 58 I CB 1.250 39.294 38.000 0.073 0.000 1.400 58 I HN 0.502 nan 8.210 nan 0.000 0.549 59 D N 1.213 121.641 120.400 0.048 0.000 2.264 59 D HA -0.089 4.551 4.640 0.000 0.000 0.208 59 D C 1.801 178.117 176.300 0.026 0.000 0.966 59 D CA 1.001 55.021 54.000 0.034 0.000 0.864 59 D CB 0.190 41.006 40.800 0.027 0.000 0.933 59 D HN 0.579 nan 8.370 nan 0.000 0.499 60 S N -0.321 115.398 115.700 0.032 0.000 2.489 60 S HA -0.061 4.409 4.470 0.000 0.000 0.228 60 S C 1.673 176.287 174.600 0.024 0.000 0.995 60 S CA 0.325 58.542 58.200 0.028 0.000 0.934 60 S CB 0.082 63.303 63.200 0.035 0.000 0.771 60 S HN 0.276 nan 8.310 nan 0.000 0.522 61 Q N 0.287 120.102 119.800 0.025 0.000 2.302 61 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 61 Q C 1.746 177.718 176.000 -0.046 0.000 0.936 61 Q CA 0.639 56.442 55.803 0.000 0.000 0.886 61 Q CB 0.117 28.866 28.738 0.017 0.000 0.986 61 Q HN 0.129 nan 8.270 nan 0.000 0.487 62 K N 1.033 121.415 120.400 -0.029 0.000 2.020 62 K HA -0.170 4.150 4.320 0.000 0.000 0.212 62 K C 1.769 178.353 176.600 -0.026 0.000 1.050 62 K CA 1.655 57.922 56.287 -0.035 0.000 0.929 62 K CB 0.029 32.526 32.500 -0.005 0.000 0.714 62 K HN 0.057 nan 8.250 nan 0.000 0.443 63 K N -0.497 119.897 120.400 -0.010 0.000 2.097 63 K HA -0.053 4.267 4.320 0.000 0.000 0.206 63 K C 2.058 178.654 176.600 -0.007 0.000 1.049 63 K CA 1.267 57.552 56.287 -0.004 0.000 0.933 63 K CB -0.149 32.353 32.500 0.004 0.000 0.717 63 K HN 0.171 nan 8.250 nan 0.000 0.442 64 A N 1.101 123.916 122.820 -0.009 0.000 2.014 64 A HA -0.072 4.248 4.320 0.000 0.000 0.218 64 A C 2.040 179.614 177.584 -0.017 0.000 1.163 64 A CA 0.971 53.004 52.037 -0.007 0.000 0.652 64 A CB -0.430 18.572 19.000 0.003 0.000 0.808 64 A HN 0.158 nan 8.150 nan 0.000 0.449 65 I N -0.367 120.179 120.570 -0.040 0.000 2.202 65 I HA -0.180 3.990 4.170 0.000 0.000 0.242 65 I C 2.347 178.452 176.117 -0.019 0.000 1.091 65 I CA 1.110 62.382 61.300 -0.047 0.000 1.368 65 I CB -0.273 37.664 38.000 -0.106 0.000 1.058 65 I HN 0.316 nan 8.210 nan 0.000 0.410 66 E N 0.552 120.743 120.200 -0.015 0.000 2.118 66 E HA -0.275 4.075 4.350 0.000 0.000 0.195 66 E C 2.128 178.734 176.600 0.009 0.000 0.992 66 E CA 1.039 57.439 56.400 0.001 0.000 0.804 66 E CB -0.378 29.323 29.700 0.001 0.000 0.741 66 E HN 0.463 nan 8.360 nan 0.000 0.458 67 R N 0.448 120.951 120.500 0.005 0.000 2.081 67 R HA -0.141 4.199 4.340 0.000 0.000 0.235 67 R C 2.387 178.695 176.300 0.014 0.000 1.131 67 R CA 1.577 57.682 56.100 0.009 0.000 0.960 67 R CB -0.218 30.084 30.300 0.005 0.000 0.856 67 R HN 0.051 nan 8.270 nan 0.000 0.436 68 M N 1.442 121.049 119.600 0.011 0.000 2.080 68 M HA -0.167 4.313 4.480 0.000 0.000 0.260 68 M C 1.601 177.924 176.300 0.038 0.000 1.068 68 M CA 1.896 57.206 55.300 0.016 0.000 1.109 68 M CB -0.088 32.517 32.600 0.008 0.000 1.342 68 M HN 0.060 nan 8.290 nan 0.000 0.405 69 K N -0.242 120.184 120.400 0.044 0.000 2.103 69 K HA -0.170 4.150 4.320 0.000 0.000 0.207 69 K C 1.659 178.311 176.600 0.087 0.000 1.048 69 K CA 1.560 57.893 56.287 0.077 0.000 0.930 69 K CB -0.524 32.016 32.500 0.066 0.000 0.716 69 K HN 0.410 nan 8.250 nan 0.000 0.444 70 D N 0.410 120.841 120.400 0.052 0.000 2.097 70 D HA -0.116 4.524 4.640 0.000 0.000 0.195 70 D C 1.918 178.237 176.300 0.032 0.000 0.989 70 D CA 1.342 55.364 54.000 0.037 0.000 0.827 70 D CB -0.487 40.326 40.800 0.021 0.000 0.966 70 D HN 0.120 nan 8.370 nan 0.000 0.456 71 T N 1.172 115.745 114.554 0.033 0.000 2.746 71 T HA -0.080 4.270 4.350 0.000 0.000 0.267 71 T C 2.201 176.930 174.700 0.048 0.000 1.039 71 T CA 0.621 62.739 62.100 0.030 0.000 1.142 71 T CB -0.275 68.607 68.868 0.023 0.000 0.866 71 T HN 0.123 nan 8.240 nan 0.000 0.444 72 L N 0.376 121.647 121.223 0.080 0.000 2.093 72 L HA -0.044 4.296 4.340 0.000 0.000 0.208 72 L C 2.827 179.764 176.870 0.112 0.000 1.085 72 L CA 1.233 56.150 54.840 0.127 0.000 0.755 72 L CB -0.491 41.671 42.059 0.171 0.000 0.904 72 L HN 0.159 nan 8.230 nan 0.000 0.435 73 R N 0.455 120.975 120.500 0.033 0.000 2.070 73 R HA -0.193 4.147 4.340 0.000 0.000 0.233 73 R C 2.314 178.555 176.300 -0.098 0.000 1.137 73 R CA 1.676 57.648 56.100 -0.213 0.000 0.945 73 R CB -0.242 29.939 30.300 -0.198 0.000 0.845 73 R HN 0.173 nan 8.270 nan 0.000 0.430 74 I N 0.807 121.351 120.570 -0.043 0.000 2.394 74 I HA -0.175 3.995 4.170 0.000 0.000 0.251 74 I C 1.661 177.756 176.117 -0.036 0.000 1.136 74 I CA 1.583 62.858 61.300 -0.042 0.000 1.425 74 I CB -0.119 37.865 38.000 -0.028 0.000 1.079 74 I HN 0.198 nan 8.210 nan 0.000 0.425 75 T N -0.439 114.117 114.554 0.003 0.000 2.737 75 T HA -0.234 4.116 4.350 0.000 0.000 0.265 75 T C 1.739 176.438 174.700 -0.002 0.000 1.038 75 T CA 1.934 64.044 62.100 0.016 0.000 1.144 75 T CB -0.625 68.281 68.868 0.062 0.000 0.866 75 T HN 0.459 nan 8.240 nan 0.000 0.434 76 Y N 1.882 122.149 120.300 -0.055 0.000 2.114 76 Y HA -0.053 4.497 4.550 0.000 0.000 0.284 76 Y C 2.052 177.901 175.900 -0.084 0.000 1.143 76 Y CA 1.075 59.133 58.100 -0.070 0.000 1.135 76 Y CB -0.700 37.697 38.460 -0.104 0.000 0.980 76 Y HN 0.087 nan 8.280 nan 0.000 0.499 77 L N -0.012 120.962 121.223 -0.415 0.000 2.127 77 L HA -0.213 4.127 4.340 0.000 0.000 0.211 77 L C 2.283 178.969 176.870 -0.306 0.000 1.089 77 L CA 2.074 56.669 54.840 -0.408 0.000 0.757 77 L CB -0.831 41.128 42.059 -0.167 0.000 0.899 77 L HN 0.500 nan 8.230 nan 0.000 0.434 78 T N -4.680 109.749 114.554 -0.208 0.000 3.129 78 T HA 0.031 4.381 4.350 0.000 0.000 0.251 78 T C 0.667 175.290 174.700 -0.129 0.000 1.117 78 T CA -0.081 61.937 62.100 -0.137 0.000 1.034 78 T CB 0.016 68.836 68.868 -0.080 0.000 0.968 78 T HN 0.379 nan 8.240 nan 0.000 0.526 79 E N 0.902 120.998 120.200 -0.174 0.000 2.513 79 E HA -0.134 4.216 4.350 0.000 0.000 0.257 79 E C -0.939 175.636 176.600 -0.041 0.000 1.098 79 E CA 0.446 56.778 56.400 -0.113 0.000 0.752 79 E CB -2.199 27.441 29.700 -0.102 0.000 1.324 79 E HN 0.573 nan 8.360 nan 0.000 0.403 80 T N 1.357 115.896 114.554 -0.025 0.000 2.749 80 T HA 0.206 4.556 4.350 0.000 0.000 0.295 80 T C 0.364 175.091 174.700 0.044 0.000 0.936 80 T CA -0.445 61.658 62.100 0.005 0.000 1.060 80 T CB 0.990 69.860 68.868 0.004 0.000 0.904 80 T HN 0.046 nan 8.240 nan 0.000 0.500 81 K N 3.256 123.681 120.400 0.042 0.000 2.368 81 K HA 0.275 4.595 4.320 0.000 0.000 0.282 81 K C 0.050 176.684 176.600 0.057 0.000 1.035 81 K CA -0.129 56.196 56.287 0.064 0.000 0.973 81 K CB 0.695 33.219 32.500 0.040 0.000 0.957 81 K HN 0.544 nan 8.250 nan 0.000 0.474 82 I N 2.164 122.784 120.570 0.084 0.000 2.440 82 I HA -0.041 4.129 4.170 0.000 0.000 0.294 82 I C 1.307 177.411 176.117 -0.022 0.000 0.995 82 I CA -0.177 61.151 61.300 0.047 0.000 1.306 82 I CB 1.125 39.191 38.000 0.110 0.000 1.407 82 I HN 0.726 nan 8.210 nan 0.000 0.501 83 D N 4.653 125.034 120.400 -0.033 0.000 2.278 83 D HA 0.090 4.730 4.640 0.000 0.000 0.228 83 D C 0.280 176.536 176.300 -0.072 0.000 1.020 83 D CA 1.416 55.389 54.000 -0.045 0.000 0.922 83 D CB 0.558 41.339 40.800 -0.032 0.000 1.051 83 D HN 0.439 nan 8.370 nan 0.000 0.452 84 K N -0.540 119.817 120.400 -0.072 0.000 2.433 84 K HA 0.600 4.920 4.320 0.000 0.000 0.252 84 K C -0.916 175.613 176.600 -0.119 0.000 1.015 84 K CA -0.775 55.462 56.287 -0.084 0.000 0.860 84 K CB 2.612 35.078 32.500 -0.056 0.000 1.359 84 K HN -0.008 nan 8.250 nan 0.000 0.452 85 L N 1.202 122.338 121.223 -0.146 0.000 2.409 85 L HA 0.410 4.750 4.340 0.000 0.000 0.272 85 L C -0.800 175.961 176.870 -0.182 0.000 0.980 85 L CA -1.036 53.660 54.840 -0.241 0.000 0.826 85 L CB 1.904 43.655 42.059 -0.513 0.000 1.268 85 L HN 0.720 nan 8.230 nan 0.000 0.407 86 c N 5.213 123.688 118.600 -0.208 0.000 2.350 86 c HA 0.833 5.403 4.570 0.000 0.000 0.348 86 c C 0.223 174.117 174.090 -0.328 0.000 1.260 86 c CA -0.208 55.994 56.329 -0.211 0.000 1.966 86 c CB 0.323 42.691 42.510 -0.237 0.000 2.380 86 c HN 0.653 nan 8.230 nan 0.000 0.535 87 V N 3.403 123.153 119.914 -0.274 0.000 3.188 87 V HA 0.694 4.814 4.120 0.000 0.000 0.305 87 V C -1.211 174.731 176.094 -0.254 0.000 1.232 87 V CA -0.882 61.240 62.300 -0.298 0.000 1.043 87 V CB 1.541 33.298 31.823 -0.110 0.000 1.068 87 V HN 0.921 nan 8.190 nan 0.000 0.439 88 W N 2.976 124.314 121.300 0.063 0.000 2.338 88 W HA 0.419 5.079 4.660 -0.000 0.000 0.307 88 W C 0.486 177.073 176.519 0.114 0.000 1.167 88 W CA -0.255 57.134 57.345 0.074 0.000 1.208 88 W CB 1.580 31.069 29.460 0.048 0.000 1.228 88 W HN 1.012 nan 8.180 nan 0.000 0.499 89 N N 1.397 120.278 118.700 0.302 0.000 2.276 89 N HA -0.125 4.615 4.740 0.000 0.000 0.212 89 N C 0.249 175.875 175.510 0.193 0.000 1.127 89 N CA 0.055 53.252 53.050 0.245 0.000 0.834 89 N CB -0.435 38.181 38.487 0.214 0.000 1.014 89 N HN 0.347 nan 8.380 nan 0.000 0.491 90 N N 0.096 118.914 118.700 0.198 0.000 2.275 90 N HA 0.067 4.807 4.740 0.000 0.000 0.236 90 N C -0.674 174.897 175.510 0.101 0.000 1.154 90 N CA -0.169 52.958 53.050 0.128 0.000 0.866 90 N CB 0.485 39.035 38.487 0.105 0.000 1.093 90 N HN -0.019 nan 8.380 nan 0.000 0.515 91 K N 0.052 120.529 120.400 0.128 0.000 2.433 91 K HA 0.486 4.806 4.320 0.000 0.000 0.252 91 K C -0.852 175.802 176.600 0.090 0.000 1.015 91 K CA -0.424 55.920 56.287 0.095 0.000 0.860 91 K CB 1.725 34.295 32.500 0.116 0.000 1.359 91 K HN -0.068 nan 8.250 nan 0.000 0.452 92 T N 2.605 117.194 114.554 0.058 0.000 2.937 92 T HA 0.379 4.729 4.350 0.000 0.000 0.297 92 T C -2.340 172.373 174.700 0.021 0.000 0.991 92 T CA -1.174 60.948 62.100 0.038 0.000 0.990 92 T CB 1.770 70.650 68.868 0.021 0.000 0.991 92 T HN 0.400 nan 8.240 nan 0.000 0.440 93 P HA 0.193 nan 4.420 nan 0.000 0.274 93 P C -0.272 177.071 177.300 0.071 0.000 1.256 93 P CA -0.627 62.468 63.100 -0.009 0.000 0.795 93 P CB 0.661 32.316 31.700 -0.074 0.000 1.038 94 N N -0.243 118.515 118.700 0.097 0.000 2.357 94 N HA 0.011 4.751 4.740 0.000 0.000 0.257 94 N C 0.259 175.955 175.510 0.310 0.000 1.250 94 N CA 0.278 53.476 53.050 0.248 0.000 0.862 94 N CB 0.160 38.854 38.487 0.345 0.000 1.066 94 N HN 0.312 nan 8.380 nan 0.000 0.468 95 S N 3.141 119.018 115.700 0.294 0.000 2.465 95 S HA 0.269 4.739 4.470 0.000 0.000 0.279 95 S C 0.179 174.902 174.600 0.204 0.000 1.201 95 S CA -0.807 57.580 58.200 0.312 0.000 1.053 95 S CB 0.196 63.663 63.200 0.445 0.000 0.953 95 S HN 0.299 nan 8.310 nan 0.000 0.488 96 I N 4.174 124.796 120.570 0.088 0.000 2.634 96 I HA 0.237 4.407 4.170 0.000 0.000 0.284 96 I C 1.037 177.032 176.117 -0.203 0.000 1.124 96 I CA 0.006 61.237 61.300 -0.115 0.000 1.417 96 I CB 1.100 39.045 38.000 -0.091 0.000 1.396 96 I HN 0.822 nan 8.210 nan 0.000 0.571 97 A N 4.698 127.213 122.820 -0.509 0.000 2.600 97 A HA 0.791 5.111 4.320 0.000 0.000 0.252 97 A C 0.273 177.585 177.584 -0.452 0.000 1.200 97 A CA 0.412 51.989 52.037 -0.765 0.000 0.981 97 A CB 0.452 18.302 19.000 -1.917 0.000 1.207 97 A HN 0.874 nan 8.150 nan 0.000 0.577 98 A N -0.481 122.151 122.820 -0.314 0.000 2.571 98 A HA 0.588 4.908 4.320 0.000 0.000 0.296 98 A C -1.465 176.020 177.584 -0.164 0.000 1.005 98 A CA 0.177 52.094 52.037 -0.200 0.000 0.682 98 A CB 0.034 18.917 19.000 -0.194 0.000 1.292 98 A HN 1.272 nan 8.150 nan 0.000 0.420 99 I N 0.577 121.083 120.570 -0.106 0.000 2.913 99 I HA 0.798 4.968 4.170 0.000 0.000 0.302 99 I C -0.635 175.449 176.117 -0.055 0.000 1.246 99 I CA -0.213 61.035 61.300 -0.086 0.000 1.010 99 I CB 2.364 40.328 38.000 -0.060 0.000 1.259 99 I HN 1.225 nan 8.210 nan 0.000 0.434 100 S N 6.194 121.865 115.700 -0.048 0.000 2.632 100 S HA 0.857 5.327 4.470 0.000 0.000 0.289 100 S C -0.840 173.748 174.600 -0.020 0.000 1.115 100 S CA -0.889 57.292 58.200 -0.032 0.000 0.889 100 S CB 2.298 65.477 63.200 -0.034 0.000 1.116 100 S HN 0.699 nan 8.310 nan 0.000 0.486 101 M N 0.991 120.584 119.600 -0.012 0.000 2.520 101 M HA 0.575 5.055 4.480 0.000 0.000 0.283 101 M C -1.240 175.056 176.300 -0.007 0.000 1.237 101 M CA -0.422 54.876 55.300 -0.005 0.000 0.885 101 M CB 2.934 35.536 32.600 0.003 0.000 1.727 101 M HN 0.860 nan 8.290 nan 0.000 0.468 102 K N 1.650 122.047 120.400 -0.005 0.000 2.523 102 K HA 0.587 4.907 4.320 0.000 0.000 0.257 102 K C -1.238 175.359 176.600 -0.004 0.000 0.932 102 K CA -0.467 55.817 56.287 -0.006 0.000 0.812 102 K CB 1.373 33.868 32.500 -0.009 0.000 1.326 102 K HN 0.872 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667