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 2f80_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 1.355 121.164 119.800 0.016 0.000 2.333 2 Q HA 0.645 4.985 4.340 -0.001 0.000 0.265 2 Q C -1.148 174.861 176.000 0.015 0.000 0.989 2 Q CA -0.636 55.173 55.803 0.011 0.000 0.842 2 Q CB 1.057 29.803 28.738 0.015 0.000 1.262 2 Q HN 0.416 nan 8.270 nan 0.000 0.451 3 I N 4.075 124.647 120.570 0.004 0.000 2.355 3 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 3 I C 0.509 176.619 176.117 -0.013 0.000 0.999 3 I CA -0.675 60.629 61.300 0.006 0.000 1.163 3 I CB 1.726 39.727 38.000 0.001 0.000 1.316 3 I HN 0.675 nan 8.210 nan 0.000 0.454 4 T N 3.567 118.121 114.554 -0.000 0.000 2.788 4 T HA 0.451 4.801 4.350 -0.001 0.000 0.287 4 T C 0.433 175.078 174.700 -0.091 0.000 1.007 4 T CA -0.515 61.542 62.100 -0.071 0.000 1.005 4 T CB 1.219 70.078 68.868 -0.015 0.000 1.012 4 T HN 0.486 nan 8.240 nan 0.000 0.530 5 L N -0.131 120.946 121.223 -0.244 0.000 3.066 5 L HA 0.333 4.673 4.340 -0.001 0.000 0.265 5 L C 1.099 177.892 176.870 -0.128 0.000 1.232 5 L CA -0.568 54.170 54.840 -0.171 0.000 1.031 5 L CB -0.170 41.773 42.059 -0.194 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 0.692 121.987 121.300 -0.007 0.000 2.374 6 W HA -0.068 4.592 4.660 -0.001 0.000 0.288 6 W C 1.202 177.716 176.519 -0.008 0.000 1.218 6 W CA 0.289 57.629 57.345 -0.008 0.000 1.245 6 W CB 0.324 29.781 29.460 -0.005 0.000 1.126 6 W HN -0.058 nan 8.180 nan 0.000 0.545 7 K N 0.211 120.737 120.400 0.211 0.000 2.352 7 K HA 0.367 4.687 4.320 -0.001 0.000 0.240 7 K C -0.266 176.371 176.600 0.062 0.000 1.017 7 K CA -1.201 55.157 56.287 0.118 0.000 0.851 7 K CB 0.798 33.359 32.500 0.103 0.000 1.261 7 K HN -0.189 nan 8.250 nan 0.000 0.451 8 R N 2.123 122.648 120.500 0.041 0.000 2.538 8 R HA 0.036 4.375 4.340 -0.001 0.000 0.282 8 R C -1.887 174.424 176.300 0.018 0.000 1.009 8 R CA -0.986 55.126 56.100 0.020 0.000 1.063 8 R CB -0.106 30.203 30.300 0.014 0.000 0.945 8 R HN 0.241 nan 8.270 nan 0.000 0.414 9 P HA 0.073 nan 4.420 nan 0.000 0.238 9 P C -0.712 176.591 177.300 0.005 0.000 1.794 9 P CA 0.160 63.264 63.100 0.006 0.000 1.088 9 P CB 0.184 31.880 31.700 -0.006 0.000 1.923 10 L N 3.464 124.694 121.223 0.011 0.000 2.312 10 L HA 0.524 4.864 4.340 -0.001 0.000 0.281 10 L C 0.898 177.776 176.870 0.012 0.000 1.070 10 L CA -0.792 54.054 54.840 0.009 0.000 0.805 10 L CB 1.570 43.635 42.059 0.011 0.000 1.174 10 L HN 0.137 nan 8.230 nan 0.000 0.434 11 V N -0.858 119.063 119.914 0.011 0.000 3.130 11 V HA 0.586 4.705 4.120 -0.001 0.000 0.310 11 V C -0.169 175.933 176.094 0.014 0.000 1.158 11 V CA -0.671 61.638 62.300 0.016 0.000 1.029 11 V CB 1.910 33.745 31.823 0.019 0.000 1.057 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 4.098 118.662 114.554 0.017 0.000 2.817 12 T HA 0.663 5.013 4.350 -0.001 0.000 0.293 12 T C -0.011 174.699 174.700 0.016 0.000 0.964 12 T CA 0.152 62.260 62.100 0.013 0.000 1.085 12 T CB 0.432 69.307 68.868 0.012 0.000 0.921 12 T HN 0.960 nan 8.240 nan 0.000 0.502 13 I N -0.058 120.518 120.570 0.010 0.000 2.846 13 I HA 0.767 4.937 4.170 -0.001 0.000 0.307 13 I C -0.651 175.467 176.117 0.002 0.000 1.053 13 I CA -1.229 60.077 61.300 0.009 0.000 1.050 13 I CB 2.133 40.137 38.000 0.006 0.000 1.239 13 I HN 0.343 nan 8.210 nan 0.000 0.439 14 K N 5.320 125.721 120.400 0.002 0.000 2.413 14 K HA 0.676 4.996 4.320 -0.001 0.000 0.257 14 K C -1.778 174.816 176.600 -0.010 0.000 0.946 14 K CA -0.687 55.596 56.287 -0.005 0.000 0.823 14 K CB 1.972 34.469 32.500 -0.004 0.000 1.109 14 K HN 0.810 nan 8.250 nan 0.000 0.427 15 I N 2.504 123.062 120.570 -0.020 0.000 2.607 15 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 15 I C 0.381 176.472 176.117 -0.043 0.000 1.129 15 I CA 0.036 61.317 61.300 -0.031 0.000 1.042 15 I CB 1.819 39.796 38.000 -0.038 0.000 1.242 15 I HN 0.869 nan 8.210 nan 0.000 0.421 16 G N 4.558 113.329 108.800 -0.049 0.000 2.258 16 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.274 16 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.274 16 G C 1.055 175.932 174.900 -0.038 0.000 1.021 16 G CA 0.613 45.681 45.100 -0.055 0.000 0.798 16 G HN 2.088 nan 8.290 nan 0.000 0.507 17 G N -2.157 106.627 108.800 -0.027 0.000 2.176 17 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 17 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 17 G C 0.205 175.093 174.900 -0.019 0.000 0.979 17 G CA 1.016 46.104 45.100 -0.020 0.000 0.641 17 G HN 1.221 nan 8.290 nan 0.000 0.530 18 Q N -0.187 119.599 119.800 -0.024 0.000 2.312 18 Q HA 0.695 5.035 4.340 -0.001 0.000 0.263 18 Q C 0.010 176.000 176.000 -0.017 0.000 0.995 18 Q CA -0.729 55.061 55.803 -0.022 0.000 0.853 18 Q CB 2.038 30.759 28.738 -0.028 0.000 1.300 18 Q HN 0.334 nan 8.270 nan 0.000 0.448 19 L N 2.625 123.840 121.223 -0.013 0.000 2.305 19 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 19 L C -0.069 176.795 176.870 -0.010 0.000 1.085 19 L CA 0.011 54.846 54.840 -0.009 0.000 0.813 19 L CB 0.585 42.640 42.059 -0.006 0.000 1.157 19 L HN 0.468 nan 8.230 nan 0.000 0.436 20 K N 2.055 122.450 120.400 -0.008 0.000 2.509 20 K HA 0.459 4.779 4.320 -0.001 0.000 0.266 20 K C -1.312 175.286 176.600 -0.004 0.000 0.987 20 K CA -1.044 55.238 56.287 -0.008 0.000 0.868 20 K CB 2.310 34.803 32.500 -0.013 0.000 1.421 20 K HN 0.312 nan 8.250 nan 0.000 0.444 21 E N 0.738 120.936 120.200 -0.003 0.000 2.216 21 E HA 0.618 4.967 4.350 -0.001 0.000 0.279 21 E C -1.082 175.517 176.600 -0.002 0.000 0.997 21 E CA -0.538 55.862 56.400 -0.000 0.000 0.817 21 E CB 1.920 31.620 29.700 0.001 0.000 1.096 21 E HN 0.663 nan 8.360 nan 0.000 0.393 22 A N 2.218 125.038 122.820 0.000 0.000 2.572 22 A HA 0.539 4.859 4.320 -0.001 0.000 0.295 22 A C -1.492 176.092 177.584 -0.001 0.000 1.072 22 A CA -0.726 51.310 52.037 -0.002 0.000 0.691 22 A CB 1.192 20.190 19.000 -0.003 0.000 1.291 22 A HN 0.422 nan 8.150 nan 0.000 0.404 23 L N 1.520 122.741 121.223 -0.004 0.000 2.276 23 L HA 0.522 4.862 4.340 -0.001 0.000 0.286 23 L C -0.623 176.243 176.870 -0.007 0.000 1.061 23 L CA -0.183 54.654 54.840 -0.005 0.000 0.807 23 L CB 0.544 42.598 42.059 -0.007 0.000 1.177 23 L HN 0.567 nan 8.230 nan 0.000 0.429 24 L N 5.179 126.397 121.223 -0.008 0.000 2.385 24 L HA 0.257 4.596 4.340 -0.001 0.000 0.281 24 L C -0.388 176.473 176.870 -0.015 0.000 1.106 24 L CA 0.027 54.860 54.840 -0.013 0.000 0.856 24 L CB 0.152 42.202 42.059 -0.015 0.000 1.186 24 L HN 0.580 nan 8.230 nan 0.000 0.453 25 D N 1.914 122.305 120.400 -0.015 0.000 2.446 25 D HA 0.105 4.745 4.640 -0.001 0.000 0.251 25 D C 1.184 177.474 176.300 -0.017 0.000 1.137 25 D CA -0.384 53.606 54.000 -0.018 0.000 0.890 25 D CB 1.443 42.233 40.800 -0.017 0.000 1.071 25 D HN 0.567 nan 8.370 nan 0.000 0.528 26 T N -0.296 114.247 114.554 -0.018 0.000 3.007 26 T HA 0.006 4.355 4.350 -0.001 0.000 0.270 26 T C 1.701 176.392 174.700 -0.016 0.000 1.107 26 T CA 0.733 62.824 62.100 -0.015 0.000 1.118 26 T CB 0.058 68.919 68.868 -0.013 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.632 109.419 108.800 -0.021 0.000 2.985 27 G HA2 0.488 4.447 3.960 -0.001 0.000 0.209 27 G HA3 0.488 4.447 3.960 -0.001 0.000 0.209 27 G C 0.444 175.330 174.900 -0.024 0.000 1.165 27 G CA 0.028 45.114 45.100 -0.024 0.000 0.776 27 G HN 0.814 nan 8.290 nan 0.000 0.541 28 A N 0.486 123.294 122.820 -0.020 0.000 2.260 28 A HA 0.528 4.847 4.320 -0.001 0.000 0.314 28 A C 0.701 178.279 177.584 -0.010 0.000 1.257 28 A CA -0.489 51.538 52.037 -0.018 0.000 0.871 28 A CB 0.845 19.835 19.000 -0.016 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 1.173 121.569 120.400 -0.007 0.000 2.117 29 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 29 D C 0.259 176.564 176.300 0.007 0.000 0.987 29 D CA 1.551 55.552 54.000 0.001 0.000 0.829 29 D CB 0.209 41.013 40.800 0.006 0.000 0.961 29 D HN 0.585 nan 8.370 nan 0.000 0.460 30 N N -0.664 118.040 118.700 0.008 0.000 2.321 30 N HA 0.195 4.934 4.740 -0.001 0.000 0.290 30 N C -0.872 174.646 175.510 0.013 0.000 1.212 30 N CA -0.300 52.760 53.050 0.016 0.000 0.767 30 N CB 2.033 40.536 38.487 0.026 0.000 1.494 30 N HN -0.220 nan 8.380 nan 0.000 0.479 31 T N 0.850 115.415 114.554 0.017 0.000 2.870 31 T HA 0.316 4.665 4.350 -0.001 0.000 0.300 31 T C -0.017 174.694 174.700 0.018 0.000 0.989 31 T CA -0.092 62.017 62.100 0.014 0.000 1.139 31 T CB 0.333 69.211 68.868 0.017 0.000 0.920 31 T HN 0.133 nan 8.240 nan 0.000 0.537 32 V N 5.382 125.301 119.914 0.010 0.000 2.569 32 V HA 0.458 4.577 4.120 -0.001 0.000 0.301 32 V C -0.571 175.523 176.094 0.000 0.000 1.044 32 V CA -0.956 61.349 62.300 0.010 0.000 0.874 32 V CB 1.610 33.436 31.823 0.004 0.000 1.002 32 V HN 0.699 nan 8.190 nan 0.000 0.424 33 I N 2.429 122.998 120.570 -0.001 0.000 2.603 33 I HA 0.474 4.643 4.170 -0.001 0.000 0.300 33 I C 0.693 176.799 176.117 -0.018 0.000 1.017 33 I CA -0.758 60.533 61.300 -0.014 0.000 1.098 33 I CB 2.023 40.008 38.000 -0.024 0.000 1.279 33 I HN 0.696 nan 8.210 nan 0.000 0.437 34 E N 3.381 123.568 120.200 -0.021 0.000 2.458 34 E HA -0.026 4.324 4.350 -0.001 0.000 0.264 34 E C -0.207 176.372 176.600 -0.034 0.000 1.097 34 E CA -0.214 56.172 56.400 -0.024 0.000 0.973 34 E CB 0.517 30.205 29.700 -0.021 0.000 0.963 34 E HN 0.323 nan 8.360 nan 0.000 0.451 35 E N 2.012 122.191 120.200 -0.035 0.000 2.558 35 E HA -0.033 4.316 4.350 -0.001 0.000 0.255 35 E C 0.118 176.687 176.600 -0.052 0.000 0.968 35 E CA 0.904 57.277 56.400 -0.046 0.000 0.939 35 E CB 0.143 29.818 29.700 -0.041 0.000 0.921 35 E HN 0.382 nan 8.360 nan 0.000 0.477 36 M N -0.949 118.608 119.600 -0.072 0.000 2.732 36 M HA 0.346 4.825 4.480 -0.001 0.000 0.272 36 M C -0.728 175.503 176.300 -0.115 0.000 1.203 36 M CA -1.010 54.240 55.300 -0.083 0.000 0.841 36 M CB 1.852 34.399 32.600 -0.088 0.000 1.685 36 M HN 0.199 nan 8.290 nan 0.000 0.492 37 S N 1.511 117.149 115.700 -0.103 0.000 2.562 37 S HA 0.824 5.294 4.470 -0.001 0.000 0.275 37 S C -0.671 173.802 174.600 -0.212 0.000 1.281 37 S CA -0.630 57.498 58.200 -0.119 0.000 1.045 37 S CB 0.877 64.047 63.200 -0.050 0.000 0.962 37 S HN 0.689 nan 8.310 nan 0.000 0.503 38 L N 2.214 123.226 121.223 -0.352 0.000 2.371 38 L HA 0.622 4.962 4.340 -0.001 0.000 0.262 38 L C -2.299 174.468 176.870 -0.172 0.000 1.006 38 L CA -2.400 52.181 54.840 -0.431 0.000 0.818 38 L CB 2.452 43.955 42.059 -0.927 0.000 1.354 38 L HN 0.558 nan 8.230 nan 0.000 0.415 39 P HA 0.463 nan 4.420 nan 0.000 0.276 39 P C -0.085 177.339 177.300 0.206 0.000 1.244 39 P CA 0.159 63.309 63.100 0.083 0.000 0.801 39 P CB 1.360 33.086 31.700 0.043 0.000 1.006 40 G N 1.084 110.016 108.800 0.221 0.000 2.685 40 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.387 40 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.387 40 G C -0.890 174.184 174.900 0.290 0.000 1.324 40 G CA -0.873 44.359 45.100 0.221 0.000 0.878 40 G HN 0.710 nan 8.290 nan 0.000 0.527 41 R N -0.073 120.523 120.500 0.160 0.000 2.641 41 R HA 0.647 4.986 4.340 -0.001 0.000 0.269 41 R C 0.685 177.009 176.300 0.040 0.000 1.074 41 R CA 0.561 56.681 56.100 0.032 0.000 1.133 41 R CB 0.460 30.735 30.300 -0.043 0.000 1.029 41 R HN 0.866 nan 8.270 nan 0.000 0.488 42 W N -0.037 121.119 121.300 -0.241 0.000 3.042 42 W HA 0.586 5.247 4.660 0.001 0.000 0.342 42 W C -1.515 174.861 176.519 -0.239 0.000 1.240 42 W CA -1.156 55.934 57.345 -0.424 0.000 1.166 42 W CB 0.973 29.859 29.460 -0.956 0.000 1.469 42 W HN 0.623 nan 8.180 nan 0.000 0.579 43 K N 0.897 121.375 120.400 0.132 0.000 2.508 43 K HA 0.627 4.947 4.320 -0.001 0.000 0.260 43 K C -2.995 173.789 176.600 0.307 0.000 0.949 43 K CA -1.815 54.496 56.287 0.039 0.000 0.834 43 K CB 2.609 35.076 32.500 -0.055 0.000 1.365 43 K HN 0.004 nan 8.250 nan 0.000 0.437 44 P HA 0.196 nan 4.420 nan 0.000 0.277 44 P C -1.358 176.019 177.300 0.129 0.000 1.240 44 P CA -0.317 62.937 63.100 0.257 0.000 0.798 44 P CB 1.059 32.899 31.700 0.233 0.000 0.979 45 K N 1.620 122.085 120.400 0.108 0.000 2.532 45 K HA 0.539 4.859 4.320 -0.001 0.000 0.265 45 K C -1.043 175.612 176.600 0.093 0.000 0.948 45 K CA -0.762 55.577 56.287 0.086 0.000 0.842 45 K CB 1.613 34.163 32.500 0.082 0.000 1.392 45 K HN 0.346 nan 8.250 nan 0.000 0.436 46 M N 4.881 124.546 119.600 0.108 0.000 2.294 46 M HA 0.429 4.909 4.480 -0.001 0.000 0.335 46 M C -0.330 176.142 176.300 0.286 0.000 1.079 46 M CA -0.750 54.658 55.300 0.180 0.000 0.982 46 M CB 1.001 33.672 32.600 0.118 0.000 1.651 46 M HN 0.575 nan 8.290 nan 0.000 0.437 47 I N -0.344 120.390 120.570 0.274 0.000 2.569 47 I HA 0.991 5.161 4.170 -0.001 0.000 0.296 47 I C -0.122 175.924 176.117 -0.118 0.000 1.028 47 I CA -0.756 60.625 61.300 0.136 0.000 1.082 47 I CB 2.264 40.286 38.000 0.037 0.000 1.264 47 I HN 0.639 nan 8.210 nan 0.000 0.429 48 G N 2.367 110.828 108.800 -0.565 0.000 2.481 48 G HA2 0.808 4.767 3.960 -0.001 0.000 0.315 48 G HA3 0.808 4.767 3.960 -0.001 0.000 0.315 48 G C -0.718 173.831 174.900 -0.584 0.000 1.231 48 G CA -0.535 43.808 45.100 -1.262 0.000 0.968 48 G HN 1.120 nan 8.290 nan 0.000 0.482 49 G N -0.502 108.024 108.800 -0.457 0.000 2.772 49 G HA2 0.382 4.342 3.960 -0.001 0.000 0.284 49 G HA3 0.382 4.342 3.960 -0.001 0.000 0.284 49 G C 0.883 175.679 174.900 -0.174 0.000 1.217 49 G CA -0.404 44.552 45.100 -0.240 0.000 0.831 49 G HN 0.532 nan 8.290 nan 0.000 0.523 50 I N 0.859 121.365 120.570 -0.107 0.000 2.087 50 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 50 I C 2.429 178.511 176.117 -0.058 0.000 1.054 50 I CA 2.098 63.355 61.300 -0.071 0.000 1.311 50 I CB -0.048 37.923 38.000 -0.048 0.000 1.024 50 I HN 0.486 nan 8.210 nan 0.000 0.402 51 G N -0.285 108.485 108.800 -0.050 0.000 3.518 51 G HA2 0.470 4.429 3.960 -0.001 0.000 0.273 51 G HA3 0.470 4.429 3.960 -0.001 0.000 0.273 51 G C 0.435 175.328 174.900 -0.012 0.000 1.199 51 G CA 0.449 45.535 45.100 -0.023 0.000 0.899 51 G HN 0.730 nan 8.290 nan 0.000 0.533 52 G N -0.433 108.338 108.800 -0.048 0.000 2.378 52 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.198 52 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.198 52 G C -0.785 174.048 174.900 -0.111 0.000 1.223 52 G CA -0.975 44.129 45.100 0.006 0.000 1.088 52 G HN 0.251 nan 8.290 nan 0.000 0.530 53 F N 0.879 120.831 119.950 0.003 0.000 2.507 53 F HA 0.804 5.331 4.527 -0.001 0.000 0.327 53 F C 1.016 176.818 175.800 0.004 0.000 1.068 53 F CA -0.352 57.651 58.000 0.004 0.000 0.965 53 F CB 1.805 40.808 39.000 0.006 0.000 1.192 53 F HN 0.653 nan 8.300 nan 0.000 0.476 54 I N -0.640 120.034 120.570 0.173 0.000 2.785 54 I HA 0.567 4.737 4.170 -0.001 0.000 0.302 54 I C -1.039 175.149 176.117 0.118 0.000 1.069 54 I CA -1.088 60.278 61.300 0.110 0.000 1.045 54 I CB 2.143 40.172 38.000 0.048 0.000 1.236 54 I HN 0.456 nan 8.210 nan 0.000 0.429 55 K N 4.365 124.813 120.400 0.079 0.000 2.201 55 K HA 0.634 4.954 4.320 -0.001 0.000 0.278 55 K C -0.783 175.837 176.600 0.033 0.000 1.027 55 K CA -0.579 55.746 56.287 0.063 0.000 0.909 55 K CB 1.457 33.987 32.500 0.049 0.000 1.062 55 K HN 0.679 nan 8.250 nan 0.000 0.465 56 V N 0.838 120.773 119.914 0.034 0.000 3.074 56 V HA 0.616 4.735 4.120 -0.001 0.000 0.314 56 V C -0.892 175.188 176.094 -0.023 0.000 1.117 56 V CA -1.260 61.041 62.300 0.002 0.000 1.014 56 V CB 1.774 33.613 31.823 0.027 0.000 1.057 56 V HN 0.756 nan 8.190 nan 0.000 0.438 57 R N 1.648 122.085 120.500 -0.106 0.000 2.265 57 R HA 0.451 4.791 4.340 -0.001 0.000 0.319 57 R C -0.561 175.714 176.300 -0.042 0.000 1.006 57 R CA -0.395 55.581 56.100 -0.206 0.000 0.880 57 R CB 1.573 31.458 30.300 -0.691 0.000 1.077 57 R HN 0.881 nan 8.270 nan 0.000 0.454 58 Q N 3.588 123.399 119.800 0.019 0.000 2.331 58 Q HA 0.183 4.523 4.340 -0.001 0.000 0.257 58 Q C -1.421 174.573 176.000 -0.009 0.000 0.957 58 Q CA -0.413 55.425 55.803 0.058 0.000 0.923 58 Q CB 0.660 29.444 28.738 0.076 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.386 122.756 120.300 0.116 0.000 2.341 59 Y HA 0.309 4.858 4.550 -0.001 0.000 0.337 59 Y C -0.129 175.817 175.900 0.078 0.000 1.014 59 Y CA -0.733 57.437 58.100 0.117 0.000 1.111 59 Y CB 1.438 39.948 38.460 0.084 0.000 1.194 59 Y HN 0.596 nan 8.280 nan 0.000 0.462 60 D N 1.560 122.084 120.400 0.206 0.000 2.326 60 D HA 0.212 4.851 4.640 -0.001 0.000 0.251 60 D C -0.430 175.940 176.300 0.117 0.000 1.023 60 D CA -0.414 53.664 54.000 0.129 0.000 0.966 60 D CB 1.090 41.941 40.800 0.085 0.000 1.156 60 D HN 0.555 nan 8.370 nan 0.000 0.494 61 Q N -0.253 119.596 119.800 0.081 0.000 2.451 61 Q HA -0.165 4.174 4.340 -0.001 0.000 0.305 61 Q C -0.591 175.445 176.000 0.061 0.000 1.345 61 Q CA 0.369 56.209 55.803 0.062 0.000 0.854 61 Q CB -0.884 27.886 28.738 0.054 0.000 1.162 61 Q HN 0.336 nan 8.270 nan 0.000 0.440 62 I N 1.074 121.680 120.570 0.060 0.000 2.392 62 I HA 0.361 4.531 4.170 -0.001 0.000 0.295 62 I C 0.814 176.945 176.117 0.023 0.000 0.985 62 I CA -0.656 60.666 61.300 0.037 0.000 1.221 62 I CB 1.246 39.264 38.000 0.031 0.000 1.366 62 I HN 0.170 nan 8.210 nan 0.000 0.467 63 I N 6.640 127.218 120.570 0.013 0.000 2.365 63 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 63 I C 0.036 176.156 176.117 0.005 0.000 1.004 63 I CA -0.209 61.098 61.300 0.012 0.000 1.311 63 I CB 0.983 38.990 38.000 0.011 0.000 1.401 63 I HN 0.289 nan 8.210 nan 0.000 0.491 64 I N 4.887 125.463 120.570 0.011 0.000 2.608 64 I HA 0.289 4.458 4.170 -0.001 0.000 0.295 64 I C -0.455 175.673 176.117 0.019 0.000 1.049 64 I CA -0.795 60.510 61.300 0.009 0.000 1.063 64 I CB 2.323 40.328 38.000 0.008 0.000 1.248 64 I HN 0.486 nan 8.210 nan 0.000 0.424 65 E N 6.200 126.410 120.200 0.018 0.000 2.115 65 E HA 0.509 4.859 4.350 -0.001 0.000 0.282 65 E C -1.329 175.294 176.600 0.039 0.000 0.987 65 E CA -0.128 56.289 56.400 0.029 0.000 0.797 65 E CB 0.807 30.515 29.700 0.014 0.000 1.086 65 E HN 0.400 nan 8.360 nan 0.000 0.397 66 I N 4.143 124.754 120.570 0.069 0.000 2.411 66 I HA 0.404 4.573 4.170 -0.001 0.000 0.284 66 I C 0.237 176.430 176.117 0.127 0.000 1.012 66 I CA -0.774 60.567 61.300 0.069 0.000 1.119 66 I CB 1.671 39.699 38.000 0.046 0.000 1.261 66 I HN 0.790 nan 8.210 nan 0.000 0.448 67 A N 4.782 127.659 122.820 0.096 0.000 2.783 67 A HA -0.118 4.202 4.320 -0.001 0.000 0.292 67 A C 1.453 179.138 177.584 0.168 0.000 1.495 67 A CA 1.052 53.165 52.037 0.127 0.000 0.787 67 A CB -1.879 17.203 19.000 0.137 0.000 1.017 67 A HN 1.868 nan 8.150 nan 0.000 0.516 68 G N -2.826 106.019 108.800 0.074 0.000 2.157 68 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.248 68 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.248 68 G C -0.188 174.617 174.900 -0.159 0.000 0.979 68 G CA 0.931 46.003 45.100 -0.046 0.000 0.650 68 G HN 1.793 nan 8.290 nan 0.000 0.529 69 H N -0.010 119.061 119.070 0.001 0.000 2.481 69 H HA 0.569 5.124 4.556 -0.001 0.000 0.333 69 H C 0.261 175.590 175.328 0.002 0.000 1.066 69 H CA -0.557 55.492 56.048 0.002 0.000 1.209 69 H CB 1.474 31.237 29.762 0.002 0.000 1.445 69 H HN 0.193 nan 8.280 nan 0.000 0.488 70 K N 2.707 123.159 120.400 0.086 0.000 2.322 70 K HA 0.636 4.956 4.320 -0.001 0.000 0.283 70 K C -0.945 175.690 176.600 0.059 0.000 1.042 70 K CA -0.364 55.955 56.287 0.054 0.000 0.958 70 K CB 0.466 32.982 32.500 0.027 0.000 0.984 70 K HN 0.738 nan 8.250 nan 0.000 0.473 71 A N 4.884 127.730 122.820 0.043 0.000 2.539 71 A HA 0.639 4.958 4.320 -0.001 0.000 0.296 71 A C -1.478 176.123 177.584 0.027 0.000 1.073 71 A CA -0.903 51.155 52.037 0.035 0.000 0.700 71 A CB 1.172 20.191 19.000 0.032 0.000 1.296 71 A HN 0.816 nan 8.150 nan 0.000 0.405 72 I N 0.723 121.309 120.570 0.026 0.000 2.608 72 I HA 0.783 4.953 4.170 -0.001 0.000 0.295 72 I C 0.201 176.336 176.117 0.029 0.000 1.049 72 I CA 0.274 61.590 61.300 0.027 0.000 1.063 72 I CB 2.168 40.184 38.000 0.026 0.000 1.248 72 I HN 1.196 nan 8.210 nan 0.000 0.424 73 G N 3.494 112.315 108.800 0.035 0.000 2.325 73 G HA2 0.186 4.146 3.960 -0.001 0.000 0.295 73 G HA3 0.186 4.146 3.960 -0.001 0.000 0.295 73 G C -1.316 173.616 174.900 0.053 0.000 1.274 73 G CA -0.618 44.505 45.100 0.039 0.000 0.857 73 G HN 0.463 nan 8.290 nan 0.000 0.499 74 T N 0.222 114.811 114.554 0.057 0.000 2.884 74 T HA 0.522 4.872 4.350 -0.001 0.000 0.298 74 T C -0.197 174.549 174.700 0.076 0.000 0.998 74 T CA 0.055 62.201 62.100 0.077 0.000 1.124 74 T CB 1.291 70.199 68.868 0.068 0.000 0.931 74 T HN 0.677 nan 8.240 nan 0.000 0.531 75 V N 4.897 124.876 119.914 0.108 0.000 2.531 75 V HA 0.408 4.528 4.120 -0.001 0.000 0.301 75 V C -0.252 175.930 176.094 0.147 0.000 1.034 75 V CA -0.893 61.464 62.300 0.094 0.000 0.865 75 V CB 1.647 33.504 31.823 0.057 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.985 126.268 121.223 0.100 0.000 2.312 76 L HA 0.683 5.022 4.340 -0.001 0.000 0.281 76 L C -0.581 176.337 176.870 0.080 0.000 1.070 76 L CA -0.710 54.190 54.840 0.100 0.000 0.805 76 L CB 1.687 43.784 42.059 0.063 0.000 1.174 76 L HN 0.336 nan 8.230 nan 0.000 0.434 77 V N 2.103 122.071 119.914 0.090 0.000 2.487 77 V HA 0.933 5.053 4.120 -0.001 0.000 0.298 77 V C 0.320 176.411 176.094 -0.006 0.000 1.028 77 V CA -0.214 62.108 62.300 0.038 0.000 0.860 77 V CB 1.381 33.241 31.823 0.061 0.000 0.991 77 V HN 1.021 nan 8.190 nan 0.000 0.427 78 G N 5.196 113.986 108.800 -0.016 0.000 2.340 78 G HA2 0.416 4.375 3.960 -0.001 0.000 0.299 78 G HA3 0.416 4.375 3.960 -0.001 0.000 0.299 78 G C -3.148 171.742 174.900 -0.017 0.000 1.291 78 G CA -0.496 44.590 45.100 -0.024 0.000 0.841 78 G HN 0.380 nan 8.290 nan 0.000 0.500 79 P HA 0.187 nan 4.420 nan 0.000 0.225 79 P C 0.308 177.604 177.300 -0.007 0.000 1.768 79 P CA 0.278 63.373 63.100 -0.009 0.000 0.943 79 P CB -0.174 31.523 31.700 -0.005 0.000 1.936 80 T N 1.984 116.532 114.554 -0.009 0.000 2.907 80 T HA 0.225 4.574 4.350 -0.001 0.000 0.298 80 T C -1.201 173.492 174.700 -0.012 0.000 1.017 80 T CA -1.746 60.348 62.100 -0.011 0.000 1.118 80 T CB 0.541 69.402 68.868 -0.012 0.000 0.948 80 T HN 0.053 nan 8.240 nan 0.000 0.531 81 P HA 0.132 nan 4.420 nan 0.000 0.229 81 P C 0.116 177.409 177.300 -0.011 0.000 1.160 81 P CA 0.363 63.456 63.100 -0.011 0.000 0.777 81 P CB 0.162 31.855 31.700 -0.011 0.000 0.814 82 V N -0.425 119.482 119.914 -0.012 0.000 3.012 82 V HA 0.406 4.526 4.120 -0.001 0.000 0.307 82 V C -1.436 174.651 176.094 -0.011 0.000 1.166 82 V CA -1.155 61.139 62.300 -0.011 0.000 0.974 82 V CB 2.251 34.069 31.823 -0.010 0.000 1.040 82 V HN -0.222 nan 8.190 nan 0.000 0.428 83 N N 4.847 123.541 118.700 -0.010 0.000 2.475 83 N HA 0.455 5.195 4.740 -0.001 0.000 0.267 83 N C -0.752 174.753 175.510 -0.009 0.000 1.169 83 N CA 0.337 53.381 53.050 -0.010 0.000 0.947 83 N CB 0.952 39.433 38.487 -0.010 0.000 1.061 83 N HN 0.622 nan 8.380 nan 0.000 0.466 84 I N 3.056 123.621 120.570 -0.008 0.000 2.436 84 I HA 0.286 4.456 4.170 -0.001 0.000 0.289 84 I C -0.274 175.840 176.117 -0.005 0.000 1.010 84 I CA -0.758 60.537 61.300 -0.008 0.000 1.098 84 I CB 1.779 39.772 38.000 -0.011 0.000 1.266 84 I HN 0.157 nan 8.210 nan 0.000 0.434 85 I N 5.478 126.045 120.570 -0.005 0.000 2.301 85 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 85 I C 0.876 176.990 176.117 -0.005 0.000 1.046 85 I CA 0.110 61.408 61.300 -0.003 0.000 1.282 85 I CB 0.486 38.484 38.000 -0.003 0.000 1.409 85 I HN 0.623 nan 8.210 nan 0.000 0.484 86 G N 5.806 114.605 108.800 -0.002 0.000 2.557 86 G HA2 0.385 4.345 3.960 -0.001 0.000 0.302 86 G HA3 0.385 4.345 3.960 -0.001 0.000 0.302 86 G C 0.884 175.783 174.900 -0.002 0.000 1.311 86 G CA -0.539 44.560 45.100 -0.003 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.121 120.620 120.500 -0.002 0.000 2.120 87 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 87 R C 2.379 178.681 176.300 0.002 0.000 1.123 87 R CA 1.423 57.522 56.100 -0.001 0.000 0.975 87 R CB -0.175 30.125 30.300 -0.000 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.220 119.924 118.700 0.007 0.000 2.272 88 N HA -0.195 4.545 4.740 -0.001 0.000 0.185 88 N C 1.463 176.979 175.510 0.011 0.000 1.014 88 N CA 1.465 54.523 53.050 0.012 0.000 0.870 88 N CB -0.201 38.297 38.487 0.019 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.415 120.813 121.223 0.008 0.000 2.537 89 L HA 0.244 4.583 4.340 -0.001 0.000 0.224 89 L C 2.327 179.195 176.870 -0.003 0.000 1.065 89 L CA -0.056 54.789 54.840 0.007 0.000 0.860 89 L CB -0.061 42.004 42.059 0.010 0.000 1.086 89 L HN -0.029 nan 8.230 nan 0.000 0.482 90 L N 0.277 121.495 121.223 -0.009 0.000 2.083 90 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 90 L C 2.810 179.666 176.870 -0.023 0.000 1.083 90 L CA 1.968 56.795 54.840 -0.021 0.000 0.752 90 L CB -0.944 41.103 42.059 -0.020 0.000 0.899 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.687 110.860 114.554 -0.012 0.000 2.833 91 T HA -0.200 4.150 4.350 -0.001 0.000 0.269 91 T C 1.797 176.491 174.700 -0.010 0.000 1.054 91 T CA 0.807 62.901 62.100 -0.010 0.000 1.135 91 T CB -0.206 68.660 68.868 -0.003 0.000 0.869 91 T HN 0.255 nan 8.240 nan 0.000 0.466 92 Q N 1.200 120.998 119.800 -0.004 0.000 2.297 92 Q HA 0.177 4.516 4.340 -0.001 0.000 0.204 92 Q C 2.303 178.304 176.000 0.002 0.000 0.962 92 Q CA 0.836 56.642 55.803 0.005 0.000 0.879 92 Q CB -0.346 28.400 28.738 0.014 0.000 0.947 92 Q HN 0.905 nan 8.270 nan 0.000 0.462 93 I N -4.161 116.395 120.570 -0.024 0.000 3.875 93 I HA 0.389 4.559 4.170 -0.001 0.000 0.329 93 I C 0.756 176.810 176.117 -0.104 0.000 1.295 93 I CA 0.428 61.688 61.300 -0.067 0.000 1.129 93 I CB -0.056 37.864 38.000 -0.133 0.000 1.008 93 I HN 0.081 nan 8.210 nan 0.000 0.413 94 G N 1.899 110.666 108.800 -0.056 0.000 2.198 94 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.257 94 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.257 94 G C 0.316 175.180 174.900 -0.060 0.000 1.042 94 G CA 0.089 45.161 45.100 -0.048 0.000 0.791 94 G HN 0.951 nan 8.290 nan 0.000 0.502 95 A N 0.123 122.905 122.820 -0.064 0.000 2.401 95 A HA 0.839 5.158 4.320 -0.001 0.000 0.259 95 A C 0.780 178.344 177.584 -0.033 0.000 1.103 95 A CA 0.967 52.969 52.037 -0.058 0.000 0.789 95 A CB 0.587 19.553 19.000 -0.057 0.000 1.035 95 A HN 1.848 nan 8.150 nan 0.000 0.491 96 T N 0.142 114.680 114.554 -0.027 0.000 2.906 96 T HA 0.654 5.003 4.350 -0.001 0.000 0.295 96 T C -0.565 174.136 174.700 0.001 0.000 1.061 96 T CA -0.698 61.394 62.100 -0.013 0.000 1.000 96 T CB 0.917 69.774 68.868 -0.019 0.000 1.103 96 T HN 0.420 nan 8.240 nan 0.000 0.486 97 L N 2.330 123.569 121.223 0.026 0.000 2.275 97 L HA 0.525 4.865 4.340 -0.001 0.000 0.288 97 L C -0.442 176.483 176.870 0.092 0.000 1.046 97 L CA -0.734 54.149 54.840 0.072 0.000 0.805 97 L CB 0.871 43.001 42.059 0.118 0.000 1.193 97 L HN 0.719 nan 8.230 nan 0.000 0.426 98 N N 3.695 122.459 118.700 0.107 0.000 2.296 98 N HA 0.749 5.489 4.740 -0.001 0.000 0.294 98 N C -1.092 174.516 175.510 0.163 0.000 1.033 98 N CA -0.418 52.651 53.050 0.033 0.000 0.839 98 N CB 1.935 40.417 38.487 -0.008 0.000 1.395 98 N HN 0.377 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574