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 1msm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 1.343 121.154 119.800 0.018 0.000 2.341 2 Q HA 0.652 4.991 4.340 -0.001 0.000 0.268 2 Q C -1.258 174.755 176.000 0.022 0.000 1.013 2 Q CA -0.524 55.289 55.803 0.017 0.000 0.798 2 Q CB 0.826 29.578 28.738 0.023 0.000 1.253 2 Q HN 0.410 nan 8.270 nan 0.000 0.457 3 I N 3.955 124.534 120.570 0.014 0.000 2.339 3 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 3 I C 0.601 176.727 176.117 0.014 0.000 0.994 3 I CA -0.743 60.568 61.300 0.019 0.000 1.191 3 I CB 1.683 39.688 38.000 0.008 0.000 1.343 3 I HN 0.668 nan 8.210 nan 0.000 0.458 4 T N 3.728 118.304 114.554 0.038 0.000 2.849 4 T HA 0.444 4.793 4.350 -0.001 0.000 0.284 4 T C 0.432 175.122 174.700 -0.017 0.000 1.004 4 T CA -0.603 61.505 62.100 0.013 0.000 1.021 4 T CB 1.250 70.194 68.868 0.126 0.000 1.013 4 T HN 0.487 nan 8.240 nan 0.000 0.527 5 L N 0.193 121.335 121.223 -0.135 0.000 2.965 5 L HA 0.323 4.663 4.340 -0.001 0.000 0.254 5 L C 1.140 177.952 176.870 -0.097 0.000 1.220 5 L CA -0.584 54.185 54.840 -0.117 0.000 1.023 5 L CB -0.298 41.665 42.059 -0.160 0.000 1.355 5 L HN 0.775 nan 8.230 nan 0.000 0.545 6 W N 0.813 122.106 121.300 -0.012 0.000 2.374 6 W HA -0.094 4.565 4.660 -0.002 0.000 0.288 6 W C 1.189 177.701 176.519 -0.012 0.000 1.218 6 W CA 0.551 57.889 57.345 -0.011 0.000 1.245 6 W CB 0.356 29.812 29.460 -0.008 0.000 1.126 6 W HN -0.032 nan 8.180 nan 0.000 0.545 7 K N -0.178 120.350 120.400 0.213 0.000 2.395 7 K HA 0.359 4.678 4.320 -0.001 0.000 0.245 7 K C -0.378 176.259 176.600 0.063 0.000 1.017 7 K CA -1.223 55.135 56.287 0.118 0.000 0.852 7 K CB 0.609 33.169 32.500 0.101 0.000 1.311 7 K HN -0.206 nan 8.250 nan 0.000 0.452 8 R N 2.128 122.651 120.500 0.039 0.000 2.538 8 R HA 0.054 4.393 4.340 -0.001 0.000 0.282 8 R C -1.831 174.479 176.300 0.017 0.000 1.009 8 R CA -0.977 55.134 56.100 0.017 0.000 1.063 8 R CB -0.168 30.138 30.300 0.010 0.000 0.945 8 R HN 0.267 nan 8.270 nan 0.000 0.414 9 P HA 0.081 nan 4.420 nan 0.000 0.252 9 P C -0.723 176.578 177.300 0.002 0.000 1.727 9 P CA 0.167 63.271 63.100 0.005 0.000 1.134 9 P CB 0.181 31.878 31.700 -0.006 0.000 1.876 10 L N 3.590 124.817 121.223 0.007 0.000 2.312 10 L HA 0.527 4.867 4.340 -0.001 0.000 0.281 10 L C 0.871 177.744 176.870 0.005 0.000 1.070 10 L CA -0.873 53.969 54.840 0.004 0.000 0.805 10 L CB 1.602 43.664 42.059 0.005 0.000 1.174 10 L HN 0.139 nan 8.230 nan 0.000 0.434 11 V N -0.783 119.132 119.914 0.002 0.000 3.102 11 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 11 V C -0.169 175.928 176.094 0.005 0.000 1.135 11 V CA -0.657 61.646 62.300 0.005 0.000 1.022 11 V CB 1.905 33.730 31.823 0.003 0.000 1.056 11 V HN 0.640 nan 8.190 nan 0.000 0.436 12 T N 3.803 118.363 114.554 0.009 0.000 2.806 12 T HA 0.737 5.087 4.350 -0.001 0.000 0.290 12 T C -0.093 174.612 174.700 0.009 0.000 0.966 12 T CA 0.019 62.123 62.100 0.007 0.000 1.060 12 T CB 0.673 69.546 68.868 0.008 0.000 0.927 12 T HN 0.958 nan 8.240 nan 0.000 0.485 13 I N -0.379 120.193 120.570 0.004 0.000 2.892 13 I HA 0.767 4.936 4.170 -0.001 0.000 0.306 13 I C -0.813 175.304 176.117 0.001 0.000 1.078 13 I CA -1.308 59.995 61.300 0.005 0.000 1.032 13 I CB 2.352 40.353 38.000 0.001 0.000 1.229 13 I HN 0.360 nan 8.210 nan 0.000 0.435 14 K N 5.011 125.412 120.400 0.002 0.000 2.413 14 K HA 0.700 5.019 4.320 -0.001 0.000 0.257 14 K C -1.814 174.781 176.600 -0.008 0.000 0.946 14 K CA -0.662 55.623 56.287 -0.003 0.000 0.823 14 K CB 1.949 34.449 32.500 0.000 0.000 1.109 14 K HN 0.820 nan 8.250 nan 0.000 0.427 15 I N 2.615 123.174 120.570 -0.018 0.000 2.692 15 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 15 I C 0.317 176.411 176.117 -0.039 0.000 1.200 15 I CA 0.005 61.289 61.300 -0.028 0.000 1.036 15 I CB 1.832 39.812 38.000 -0.035 0.000 1.258 15 I HN 0.876 nan 8.210 nan 0.000 0.421 16 G N 4.589 113.364 108.800 -0.042 0.000 2.258 16 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.274 16 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.274 16 G C 1.052 175.930 174.900 -0.035 0.000 1.021 16 G CA 0.616 45.687 45.100 -0.049 0.000 0.798 16 G HN 2.122 nan 8.290 nan 0.000 0.507 17 G N -1.919 106.867 108.800 -0.024 0.000 2.179 17 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.260 17 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.260 17 G C 0.285 175.174 174.900 -0.018 0.000 0.977 17 G CA 1.462 46.552 45.100 -0.018 0.000 0.641 17 G HN 1.939 nan 8.290 nan 0.000 0.533 18 Q N -0.473 119.313 119.800 -0.023 0.000 2.399 18 Q HA 0.825 5.165 4.340 -0.001 0.000 0.276 18 Q C -0.428 175.561 176.000 -0.018 0.000 1.098 18 Q CA -1.269 54.522 55.803 -0.021 0.000 0.827 18 Q CB 1.932 30.654 28.738 -0.026 0.000 1.386 18 Q HN 0.259 nan 8.270 nan 0.000 0.443 19 L N 1.280 122.494 121.223 -0.014 0.000 2.307 19 L HA 0.579 4.918 4.340 -0.001 0.000 0.282 19 L C -0.261 176.602 176.870 -0.013 0.000 1.051 19 L CA -0.479 54.355 54.840 -0.011 0.000 0.804 19 L CB 1.095 43.150 42.059 -0.007 0.000 1.197 19 L HN 0.606 nan 8.230 nan 0.000 0.431 20 K N 1.900 122.293 120.400 -0.012 0.000 2.532 20 K HA 0.356 4.675 4.320 -0.001 0.000 0.265 20 K C -1.335 175.260 176.600 -0.009 0.000 0.948 20 K CA -0.876 55.403 56.287 -0.013 0.000 0.842 20 K CB 2.949 35.438 32.500 -0.019 0.000 1.392 20 K HN 0.480 nan 8.250 nan 0.000 0.436 21 E N 1.159 121.354 120.200 -0.008 0.000 2.216 21 E HA 0.578 4.927 4.350 -0.001 0.000 0.279 21 E C -1.519 175.076 176.600 -0.007 0.000 0.997 21 E CA -0.548 55.849 56.400 -0.005 0.000 0.817 21 E CB 1.330 31.028 29.700 -0.004 0.000 1.096 21 E HN 0.622 nan 8.360 nan 0.000 0.393 22 A N 3.897 126.713 122.820 -0.006 0.000 2.556 22 A HA 0.535 4.854 4.320 -0.001 0.000 0.294 22 A C -1.767 175.813 177.584 -0.008 0.000 1.091 22 A CA -0.817 51.215 52.037 -0.008 0.000 0.704 22 A CB 1.351 20.345 19.000 -0.009 0.000 1.300 22 A HN 0.594 nan 8.150 nan 0.000 0.406 23 L N 1.483 122.700 121.223 -0.010 0.000 2.275 23 L HA 0.555 4.894 4.340 -0.001 0.000 0.288 23 L C -0.780 176.082 176.870 -0.014 0.000 1.046 23 L CA -0.251 54.583 54.840 -0.011 0.000 0.805 23 L CB 0.726 42.778 42.059 -0.012 0.000 1.193 23 L HN 0.578 nan 8.230 nan 0.000 0.426 24 L N 5.095 126.309 121.223 -0.015 0.000 2.407 24 L HA 0.248 4.587 4.340 -0.001 0.000 0.282 24 L C -0.442 176.415 176.870 -0.021 0.000 1.110 24 L CA -0.015 54.813 54.840 -0.019 0.000 0.863 24 L CB 0.087 42.133 42.059 -0.021 0.000 1.207 24 L HN 0.606 nan 8.230 nan 0.000 0.454 25 D N 1.965 122.352 120.400 -0.021 0.000 2.461 25 D HA 0.109 4.748 4.640 -0.001 0.000 0.240 25 D C 1.213 177.498 176.300 -0.024 0.000 1.094 25 D CA -0.437 53.548 54.000 -0.024 0.000 0.868 25 D CB 1.470 42.256 40.800 -0.024 0.000 1.062 25 D HN 0.545 nan 8.370 nan 0.000 0.530 26 T N -0.117 114.421 114.554 -0.026 0.000 3.072 26 T HA 0.033 4.382 4.350 -0.001 0.000 0.266 26 T C 1.729 176.414 174.700 -0.024 0.000 1.127 26 T CA 0.676 62.763 62.100 -0.023 0.000 1.107 26 T CB 0.074 68.928 68.868 -0.024 0.000 0.910 26 T HN 0.304 nan 8.240 nan 0.000 0.513 27 G N 0.876 109.658 108.800 -0.030 0.000 2.623 27 G HA2 0.450 4.409 3.960 -0.001 0.000 0.214 27 G HA3 0.450 4.409 3.960 -0.001 0.000 0.214 27 G C 0.588 175.469 174.900 -0.031 0.000 1.138 27 G CA 0.061 45.141 45.100 -0.032 0.000 0.794 27 G HN 0.809 nan 8.290 nan 0.000 0.535 28 A N 0.722 123.525 122.820 -0.028 0.000 2.320 28 A HA 0.477 4.796 4.320 -0.001 0.000 0.287 28 A C 0.818 178.393 177.584 -0.016 0.000 1.181 28 A CA -0.389 51.633 52.037 -0.025 0.000 0.831 28 A CB 0.593 19.579 19.000 -0.023 0.000 1.102 28 A HN 0.097 nan 8.150 nan 0.000 0.513 29 D N 1.094 121.486 120.400 -0.013 0.000 2.178 29 D HA -0.042 4.597 4.640 -0.001 0.000 0.202 29 D C 0.203 176.505 176.300 0.003 0.000 0.974 29 D CA 1.452 55.450 54.000 -0.004 0.000 0.841 29 D CB 0.334 41.134 40.800 -0.000 0.000 0.953 29 D HN 0.625 nan 8.370 nan 0.000 0.478 30 D N -0.832 119.570 120.400 0.003 0.000 2.687 30 D HA 0.281 4.920 4.640 -0.001 0.000 0.264 30 D C -0.541 175.763 176.300 0.007 0.000 1.091 30 D CA -0.331 53.676 54.000 0.011 0.000 1.123 30 D CB 1.870 42.683 40.800 0.022 0.000 1.407 30 D HN -0.261 nan 8.370 nan 0.000 0.591 31 T N 0.518 115.081 114.554 0.015 0.000 2.771 31 T HA 0.428 4.777 4.350 -0.001 0.000 0.281 31 T C -0.616 174.093 174.700 0.014 0.000 0.982 31 T CA -0.490 61.615 62.100 0.010 0.000 0.978 31 T CB 1.342 70.217 68.868 0.011 0.000 0.930 31 T HN 0.095 nan 8.240 nan 0.000 0.447 32 V N 6.003 125.920 119.914 0.004 0.000 2.531 32 V HA 0.640 4.759 4.120 -0.001 0.000 0.301 32 V C -1.332 174.757 176.094 -0.008 0.000 1.034 32 V CA -0.857 61.445 62.300 0.004 0.000 0.865 32 V CB 1.002 32.826 31.823 0.002 0.000 0.995 32 V HN 0.719 nan 8.190 nan 0.000 0.424 33 I N 5.343 125.904 120.570 -0.014 0.000 2.646 33 I HA 0.466 4.635 4.170 -0.001 0.000 0.299 33 I C 0.471 176.567 176.117 -0.035 0.000 1.036 33 I CA -0.591 60.692 61.300 -0.028 0.000 1.074 33 I CB 2.098 40.073 38.000 -0.042 0.000 1.258 33 I HN 0.849 nan 8.210 nan 0.000 0.430 34 E N 4.038 124.217 120.200 -0.035 0.000 2.442 34 E HA 0.010 4.359 4.350 -0.001 0.000 0.260 34 E C -0.545 176.024 176.600 -0.052 0.000 1.148 34 E CA -0.498 55.880 56.400 -0.037 0.000 0.976 34 E CB 0.510 30.191 29.700 -0.031 0.000 0.967 34 E HN 0.304 nan 8.360 nan 0.000 0.454 35 E N 1.477 121.646 120.200 -0.052 0.000 2.652 35 E HA -0.027 4.322 4.350 -0.001 0.000 0.255 35 E C 0.100 176.654 176.600 -0.076 0.000 0.952 35 E CA 0.882 57.242 56.400 -0.068 0.000 0.947 35 E CB 0.041 29.707 29.700 -0.058 0.000 0.912 35 E HN 0.515 nan 8.360 nan 0.000 0.489 36 M N -0.504 119.033 119.600 -0.105 0.000 2.732 36 M HA 0.330 4.809 4.480 -0.001 0.000 0.272 36 M C -0.673 175.534 176.300 -0.155 0.000 1.203 36 M CA -0.895 54.339 55.300 -0.111 0.000 0.841 36 M CB 1.923 34.458 32.600 -0.109 0.000 1.685 36 M HN 0.101 nan 8.290 nan 0.000 0.492 37 S N 1.403 117.026 115.700 -0.129 0.000 2.545 37 S HA 0.772 5.242 4.470 -0.001 0.000 0.275 37 S C -0.946 173.532 174.600 -0.203 0.000 1.299 37 S CA -0.485 57.633 58.200 -0.136 0.000 1.048 37 S CB 0.244 63.404 63.200 -0.067 0.000 0.938 37 S HN 0.614 nan 8.310 nan 0.000 0.496 38 L N 4.614 125.655 121.223 -0.304 0.000 2.393 38 L HA 0.548 4.888 4.340 -0.001 0.000 0.260 38 L C -2.332 174.473 176.870 -0.108 0.000 1.002 38 L CA -2.227 52.396 54.840 -0.361 0.000 0.818 38 L CB 2.425 43.977 42.059 -0.845 0.000 1.369 38 L HN 0.521 nan 8.230 nan 0.000 0.412 39 P HA 0.511 nan 4.420 nan 0.000 0.276 39 P C -0.181 177.281 177.300 0.269 0.000 1.244 39 P CA 0.118 63.296 63.100 0.129 0.000 0.801 39 P CB 0.992 32.736 31.700 0.074 0.000 1.006 40 G N -0.094 108.844 108.800 0.229 0.000 2.757 40 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.638 40 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.638 40 G C -0.670 174.367 174.900 0.229 0.000 1.344 40 G CA -0.694 44.532 45.100 0.209 0.000 0.855 40 G HN 0.751 nan 8.290 nan 0.000 0.537 41 R N -0.009 120.545 120.500 0.090 0.000 2.583 41 R HA 0.760 5.099 4.340 -0.001 0.000 0.268 41 R C 0.414 176.642 176.300 -0.120 0.000 1.101 41 R CA -0.129 55.947 56.100 -0.039 0.000 1.180 41 R CB 0.365 30.589 30.300 -0.127 0.000 1.128 41 R HN 1.192 nan 8.270 nan 0.000 0.568 42 W N 1.003 122.088 121.300 -0.358 0.000 3.062 42 W HA 0.543 5.203 4.660 0.000 0.000 0.336 42 W C -1.446 174.909 176.519 -0.273 0.000 1.224 42 W CA -1.024 56.001 57.345 -0.535 0.000 1.159 42 W CB 0.817 29.639 29.460 -1.063 0.000 1.454 42 W HN 0.529 nan 8.180 nan 0.000 0.569 43 K N 2.200 122.633 120.400 0.055 0.000 2.427 43 K HA 0.510 4.829 4.320 -0.001 0.000 0.252 43 K C -2.688 174.056 176.600 0.240 0.000 0.931 43 K CA -1.623 54.666 56.287 0.004 0.000 0.793 43 K CB 2.711 35.189 32.500 -0.037 0.000 1.211 43 K HN -0.038 nan 8.250 nan 0.000 0.426 44 P HA 0.110 nan 4.420 nan 0.000 0.271 44 P C -1.545 175.839 177.300 0.141 0.000 1.218 44 P CA -0.156 63.099 63.100 0.258 0.000 0.780 44 P CB 0.727 32.554 31.700 0.213 0.000 0.901 45 K N 1.727 122.203 120.400 0.127 0.000 2.587 45 K HA 0.524 4.844 4.320 -0.001 0.000 0.276 45 K C -1.605 175.059 176.600 0.106 0.000 0.956 45 K CA -0.699 55.648 56.287 0.100 0.000 0.857 45 K CB 1.186 33.744 32.500 0.096 0.000 1.431 45 K HN 0.250 nan 8.250 nan 0.000 0.420 46 M N 4.592 124.264 119.600 0.121 0.000 2.383 46 M HA 0.468 4.948 4.480 -0.001 0.000 0.325 46 M C -0.314 176.131 176.300 0.241 0.000 1.092 46 M CA -0.775 54.634 55.300 0.181 0.000 0.961 46 M CB 0.943 33.644 32.600 0.168 0.000 1.672 46 M HN 0.613 nan 8.290 nan 0.000 0.438 47 I N -0.458 120.243 120.570 0.219 0.000 2.608 47 I HA 1.050 5.220 4.170 -0.001 0.000 0.295 47 I C -0.252 175.786 176.117 -0.132 0.000 1.049 47 I CA -0.661 60.689 61.300 0.084 0.000 1.063 47 I CB 2.455 40.465 38.000 0.016 0.000 1.248 47 I HN 0.652 nan 8.210 nan 0.000 0.424 48 G N 2.138 110.578 108.800 -0.599 0.000 2.672 48 G HA2 0.840 4.799 3.960 -0.001 0.000 0.292 48 G HA3 0.840 4.799 3.960 -0.001 0.000 0.292 48 G C -0.873 173.591 174.900 -0.728 0.000 1.375 48 G CA -0.407 43.923 45.100 -1.283 0.000 0.890 48 G HN 1.161 nan 8.290 nan 0.000 0.476 49 G N -0.919 107.553 108.800 -0.546 0.000 2.619 49 G HA2 0.389 4.348 3.960 -0.001 0.000 0.146 49 G HA3 0.389 4.348 3.960 -0.001 0.000 0.146 49 G C -0.943 173.851 174.900 -0.178 0.000 1.192 49 G CA -0.696 44.236 45.100 -0.282 0.000 1.063 49 G HN 0.636 nan 8.290 nan 0.000 0.538 50 I N 2.436 122.940 120.570 -0.109 0.000 2.741 50 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 50 I C 1.762 177.847 176.117 -0.053 0.000 1.192 50 I CA 2.243 63.505 61.300 -0.064 0.000 1.426 50 I CB -0.089 37.882 38.000 -0.048 0.000 1.367 50 I HN 1.670 nan 8.210 nan 0.000 0.563 51 G N 4.180 112.965 108.800 -0.025 0.000 2.199 51 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.254 51 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.254 51 G C 0.640 175.554 174.900 0.022 0.000 0.982 51 G CA 0.147 45.246 45.100 -0.003 0.000 0.632 51 G HN 1.632 nan 8.290 nan 0.000 0.529 52 G N -1.415 107.391 108.800 0.009 0.000 2.378 52 G HA2 0.385 4.344 3.960 -0.001 0.000 0.198 52 G HA3 0.385 4.344 3.960 -0.001 0.000 0.198 52 G C -0.503 174.411 174.900 0.022 0.000 1.223 52 G CA -0.083 45.092 45.100 0.126 0.000 1.088 52 G HN 1.163 nan 8.290 nan 0.000 0.530 53 F N 0.622 120.575 119.950 0.004 0.000 2.575 53 F HA 0.868 5.394 4.527 -0.001 0.000 0.330 53 F C 0.903 176.707 175.800 0.006 0.000 1.056 53 F CA -0.533 57.471 58.000 0.006 0.000 0.964 53 F CB 1.886 40.891 39.000 0.008 0.000 1.258 53 F HN 0.702 nan 8.300 nan 0.000 0.484 54 I N -1.096 119.592 120.570 0.196 0.000 2.865 54 I HA 0.570 4.740 4.170 -0.001 0.000 0.302 54 I C -1.241 174.945 176.117 0.115 0.000 1.140 54 I CA -1.142 60.226 61.300 0.114 0.000 1.021 54 I CB 2.355 40.388 38.000 0.055 0.000 1.233 54 I HN 0.469 nan 8.210 nan 0.000 0.427 55 K N 3.662 124.110 120.400 0.080 0.000 2.172 55 K HA 0.722 5.041 4.320 -0.001 0.000 0.276 55 K C -0.853 175.777 176.600 0.050 0.000 1.013 55 K CA -0.567 55.764 56.287 0.073 0.000 0.913 55 K CB 1.644 34.180 32.500 0.060 0.000 1.055 55 K HN 0.691 nan 8.250 nan 0.000 0.461 56 V N 0.439 120.388 119.914 0.059 0.000 3.160 56 V HA 0.641 4.761 4.120 -0.001 0.000 0.310 56 V C -1.154 174.972 176.094 0.053 0.000 1.181 56 V CA -1.258 61.066 62.300 0.040 0.000 1.047 56 V CB 1.849 33.702 31.823 0.051 0.000 1.068 56 V HN 0.795 nan 8.190 nan 0.000 0.441 57 R N 1.329 121.845 120.500 0.028 0.000 2.445 57 R HA 0.506 4.845 4.340 -0.001 0.000 0.308 57 R C -0.811 175.579 176.300 0.151 0.000 0.961 57 R CA -0.505 55.620 56.100 0.042 0.000 0.862 57 R CB 2.043 32.141 30.300 -0.337 0.000 1.144 57 R HN 0.905 nan 8.270 nan 0.000 0.447 58 Q N 3.384 123.273 119.800 0.148 0.000 2.296 58 Q HA 0.206 4.545 4.340 -0.001 0.000 0.257 58 Q C -1.441 174.597 176.000 0.064 0.000 0.942 58 Q CA -0.345 55.541 55.803 0.139 0.000 0.939 58 Q CB 0.682 29.481 28.738 0.103 0.000 1.198 58 Q HN 0.495 nan 8.270 nan 0.000 0.429 59 Y N 2.229 122.601 120.300 0.119 0.000 2.377 59 Y HA 0.361 4.910 4.550 -0.001 0.000 0.339 59 Y C -0.166 175.779 175.900 0.076 0.000 1.011 59 Y CA -0.761 57.409 58.100 0.117 0.000 1.093 59 Y CB 1.656 40.169 38.460 0.088 0.000 1.201 59 Y HN 0.609 nan 8.280 nan 0.000 0.455 60 D N 1.406 121.923 120.400 0.195 0.000 2.326 60 D HA 0.217 4.856 4.640 -0.001 0.000 0.248 60 D C -0.537 175.830 176.300 0.112 0.000 1.001 60 D CA -0.488 53.586 54.000 0.124 0.000 0.961 60 D CB 1.307 42.153 40.800 0.077 0.000 1.183 60 D HN 0.575 nan 8.370 nan 0.000 0.502 61 Q N -0.130 119.718 119.800 0.078 0.000 2.435 61 Q HA -0.170 4.170 4.340 -0.001 0.000 0.312 61 Q C -0.490 175.549 176.000 0.064 0.000 1.333 61 Q CA 0.396 56.236 55.803 0.062 0.000 0.883 61 Q CB -0.952 27.819 28.738 0.054 0.000 1.170 61 Q HN 0.333 nan 8.270 nan 0.000 0.443 62 I N 1.188 121.797 120.570 0.065 0.000 2.353 62 I HA 0.329 4.498 4.170 -0.001 0.000 0.293 62 I C 0.885 177.019 176.117 0.029 0.000 0.992 62 I CA -0.613 60.715 61.300 0.047 0.000 1.268 62 I CB 1.024 39.048 38.000 0.041 0.000 1.387 62 I HN 0.180 nan 8.210 nan 0.000 0.478 63 I N 6.925 127.507 120.570 0.020 0.000 2.428 63 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 63 I C 0.130 176.253 176.117 0.010 0.000 1.019 63 I CA -0.131 61.179 61.300 0.017 0.000 1.351 63 I CB 0.951 38.960 38.000 0.015 0.000 1.412 63 I HN 0.338 nan 8.210 nan 0.000 0.513 64 I N 4.950 125.529 120.570 0.014 0.000 2.894 64 I HA 0.353 4.523 4.170 -0.001 0.000 0.302 64 I C -0.678 175.452 176.117 0.022 0.000 1.188 64 I CA -0.654 60.653 61.300 0.011 0.000 1.014 64 I CB 2.698 40.703 38.000 0.009 0.000 1.242 64 I HN 0.575 nan 8.210 nan 0.000 0.430 65 E N 5.537 125.750 120.200 0.021 0.000 2.199 65 E HA 0.577 4.926 4.350 -0.001 0.000 0.265 65 E C -1.694 174.930 176.600 0.040 0.000 0.882 65 E CA -0.628 55.793 56.400 0.035 0.000 0.759 65 E CB 2.692 32.407 29.700 0.024 0.000 1.148 65 E HN 0.554 nan 8.360 nan 0.000 0.412 66 I N 4.771 125.381 120.570 0.066 0.000 2.468 66 I HA 0.244 4.413 4.170 -0.001 0.000 0.285 66 I C -0.650 175.533 176.117 0.111 0.000 1.039 66 I CA -0.483 60.852 61.300 0.058 0.000 1.074 66 I CB 0.795 38.811 38.000 0.026 0.000 1.228 66 I HN 0.856 nan 8.210 nan 0.000 0.436 67 C N 5.760 125.116 119.300 0.094 0.000 4.268 67 C HA -0.152 4.307 4.460 -0.001 0.000 0.299 67 C C 1.550 176.673 174.990 0.221 0.000 1.429 67 C CA 0.804 59.902 59.018 0.132 0.000 2.018 67 C CB -2.727 25.078 27.740 0.109 0.000 1.277 67 C HN 1.429 nan 8.230 nan 0.000 0.767 68 G N -1.501 107.374 108.800 0.124 0.000 2.225 68 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 68 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 68 G C -0.317 174.551 174.900 -0.054 0.000 0.988 68 G CA 0.599 45.712 45.100 0.021 0.000 0.625 68 G HN 0.864 nan 8.290 nan 0.000 0.527 69 H N 1.090 120.161 119.070 0.003 0.000 2.562 69 H HA 0.596 5.152 4.556 -0.001 0.000 0.314 69 H C 0.345 175.674 175.328 0.003 0.000 1.079 69 H CA -0.125 55.925 56.048 0.003 0.000 1.349 69 H CB 0.983 30.747 29.762 0.004 0.000 1.432 69 H HN 0.195 nan 8.280 nan 0.000 0.479 70 K N 2.319 122.768 120.400 0.081 0.000 2.227 70 K HA 0.686 5.006 4.320 -0.001 0.000 0.280 70 K C -0.549 176.086 176.600 0.058 0.000 1.041 70 K CA -0.590 55.729 56.287 0.053 0.000 0.905 70 K CB 1.384 33.898 32.500 0.023 0.000 1.068 70 K HN 0.680 nan 8.250 nan 0.000 0.470 71 A N 3.351 126.200 122.820 0.048 0.000 2.469 71 A HA 0.761 5.080 4.320 -0.001 0.000 0.299 71 A C -1.238 176.364 177.584 0.030 0.000 1.098 71 A CA -0.794 51.267 52.037 0.040 0.000 0.737 71 A CB 0.844 19.867 19.000 0.039 0.000 1.312 71 A HN 0.553 nan 8.150 nan 0.000 0.414 72 I N 0.087 120.674 120.570 0.029 0.000 2.608 72 I HA 0.828 4.998 4.170 -0.001 0.000 0.295 72 I C 0.587 176.722 176.117 0.030 0.000 1.049 72 I CA 0.144 61.462 61.300 0.029 0.000 1.063 72 I CB 2.143 40.160 38.000 0.028 0.000 1.248 72 I HN 1.159 nan 8.210 nan 0.000 0.424 73 G N 2.097 110.918 108.800 0.035 0.000 2.320 73 G HA2 0.382 4.341 3.960 -0.001 0.000 0.296 73 G HA3 0.382 4.341 3.960 -0.001 0.000 0.296 73 G C -1.330 173.601 174.900 0.051 0.000 1.306 73 G CA -0.718 44.405 45.100 0.039 0.000 0.836 73 G HN 0.452 nan 8.290 nan 0.000 0.517 74 T N 0.002 114.589 114.554 0.055 0.000 2.919 74 T HA 0.500 4.850 4.350 -0.001 0.000 0.302 74 T C -0.137 174.607 174.700 0.075 0.000 1.031 74 T CA 0.147 62.293 62.100 0.076 0.000 1.127 74 T CB 1.200 70.109 68.868 0.069 0.000 0.952 74 T HN 0.697 nan 8.240 nan 0.000 0.540 75 V N 4.627 124.604 119.914 0.106 0.000 2.577 75 V HA 0.415 4.534 4.120 -0.001 0.000 0.303 75 V C -0.340 175.835 176.094 0.134 0.000 1.042 75 V CA -0.885 61.466 62.300 0.084 0.000 0.872 75 V CB 1.721 33.569 31.823 0.041 0.000 0.998 75 V HN 0.691 nan 8.190 nan 0.000 0.423 76 L N 4.842 126.121 121.223 0.093 0.000 2.307 76 L HA 0.719 5.058 4.340 -0.001 0.000 0.282 76 L C -0.620 176.291 176.870 0.068 0.000 1.051 76 L CA -0.817 54.088 54.840 0.108 0.000 0.804 76 L CB 1.761 43.863 42.059 0.072 0.000 1.197 76 L HN 0.330 nan 8.230 nan 0.000 0.431 77 V N 1.848 121.811 119.914 0.082 0.000 2.487 77 V HA 0.926 5.045 4.120 -0.001 0.000 0.298 77 V C 0.332 176.420 176.094 -0.010 0.000 1.028 77 V CA -0.224 62.080 62.300 0.007 0.000 0.860 77 V CB 1.336 33.137 31.823 -0.038 0.000 0.991 77 V HN 1.015 nan 8.190 nan 0.000 0.427 78 G N 4.850 113.636 108.800 -0.022 0.000 2.428 78 G HA2 0.477 4.436 3.960 -0.001 0.000 0.304 78 G HA3 0.477 4.436 3.960 -0.001 0.000 0.304 78 G C -3.067 171.821 174.900 -0.020 0.000 1.303 78 G CA -0.516 44.571 45.100 -0.022 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.170 nan 4.420 nan 0.000 0.228 79 P C 0.286 177.582 177.300 -0.007 0.000 1.748 79 P CA 0.290 63.384 63.100 -0.010 0.000 0.909 79 P CB -0.226 31.472 31.700 -0.004 0.000 1.882 80 T N 1.407 115.955 114.554 -0.011 0.000 2.907 80 T HA 0.235 4.584 4.350 -0.001 0.000 0.298 80 T C -1.280 173.412 174.700 -0.013 0.000 1.017 80 T CA -1.436 60.657 62.100 -0.012 0.000 1.118 80 T CB 0.524 69.384 68.868 -0.014 0.000 0.948 80 T HN 0.010 nan 8.240 nan 0.000 0.531 81 P HA 0.124 nan 4.420 nan 0.000 0.221 81 P C -0.569 176.724 177.300 -0.013 0.000 1.150 81 P CA 0.414 63.507 63.100 -0.012 0.000 0.800 81 P CB 0.289 31.981 31.700 -0.012 0.000 0.787 82 V N -0.212 119.694 119.914 -0.015 0.000 2.841 82 V HA 0.240 4.359 4.120 -0.001 0.000 0.310 82 V C -0.471 175.614 176.094 -0.016 0.000 1.090 82 V CA -1.124 61.168 62.300 -0.014 0.000 0.930 82 V CB 2.099 33.914 31.823 -0.014 0.000 1.014 82 V HN -0.141 nan 8.190 nan 0.000 0.425 83 N N 3.509 122.200 118.700 -0.015 0.000 2.475 83 N HA 0.444 5.183 4.740 -0.001 0.000 0.267 83 N C -0.774 174.728 175.510 -0.015 0.000 1.169 83 N CA 0.244 53.285 53.050 -0.016 0.000 0.947 83 N CB 1.043 39.520 38.487 -0.017 0.000 1.061 83 N HN 0.546 nan 8.380 nan 0.000 0.466 84 I N 2.999 123.561 120.570 -0.014 0.000 2.436 84 I HA 0.294 4.463 4.170 -0.001 0.000 0.289 84 I C -0.308 175.802 176.117 -0.011 0.000 1.010 84 I CA -0.758 60.533 61.300 -0.014 0.000 1.098 84 I CB 1.825 39.815 38.000 -0.017 0.000 1.266 84 I HN 0.153 nan 8.210 nan 0.000 0.434 85 I N 5.341 125.904 120.570 -0.012 0.000 2.304 85 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 85 I C 0.839 176.949 176.117 -0.011 0.000 1.018 85 I CA 0.083 61.377 61.300 -0.010 0.000 1.260 85 I CB 0.644 38.637 38.000 -0.011 0.000 1.390 85 I HN 0.622 nan 8.210 nan 0.000 0.475 86 G N 5.756 114.552 108.800 -0.007 0.000 2.557 86 G HA2 0.388 4.348 3.960 -0.001 0.000 0.302 86 G HA3 0.388 4.348 3.960 -0.001 0.000 0.302 86 G C 0.913 175.810 174.900 -0.006 0.000 1.311 86 G CA -0.530 44.566 45.100 -0.008 0.000 1.030 86 G HN 0.573 nan 8.290 nan 0.000 0.509 87 R N 0.155 120.652 120.500 -0.005 0.000 2.105 87 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 87 R C 2.401 178.702 176.300 0.001 0.000 1.135 87 R CA 1.555 57.653 56.100 -0.004 0.000 0.967 87 R CB -0.240 30.058 30.300 -0.002 0.000 0.861 87 R HN 0.720 nan 8.270 nan 0.000 0.442 88 N N 1.250 119.954 118.700 0.006 0.000 2.272 88 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 88 N C 1.473 176.989 175.510 0.011 0.000 1.014 88 N CA 1.487 54.544 53.050 0.011 0.000 0.870 88 N CB -0.165 38.332 38.487 0.017 0.000 0.975 88 N HN 0.323 nan 8.380 nan 0.000 0.433 89 L N -0.347 120.880 121.223 0.007 0.000 2.537 89 L HA 0.227 4.566 4.340 -0.001 0.000 0.224 89 L C 2.400 179.268 176.870 -0.003 0.000 1.065 89 L CA -0.034 54.809 54.840 0.006 0.000 0.860 89 L CB -0.076 41.987 42.059 0.007 0.000 1.086 89 L HN -0.016 nan 8.230 nan 0.000 0.482 90 L N 0.260 121.477 121.223 -0.009 0.000 2.046 90 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 90 L C 2.830 179.688 176.870 -0.020 0.000 1.077 90 L CA 2.023 56.851 54.840 -0.021 0.000 0.747 90 L CB -1.012 41.035 42.059 -0.020 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.432 91 T N -3.455 111.094 114.554 -0.008 0.000 2.759 91 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 91 T C 1.829 176.529 174.700 0.000 0.000 1.042 91 T CA 0.860 62.958 62.100 -0.003 0.000 1.140 91 T CB -0.288 68.582 68.868 0.003 0.000 0.864 91 T HN 0.242 nan 8.240 nan 0.000 0.455 92 Q N 1.505 121.308 119.800 0.005 0.000 2.226 92 Q HA 0.049 4.388 4.340 -0.001 0.000 0.204 92 Q C 2.351 178.365 176.000 0.022 0.000 0.975 92 Q CA 1.179 56.992 55.803 0.016 0.000 0.866 92 Q CB -0.559 28.192 28.738 0.022 0.000 0.915 92 Q HN 0.921 nan 8.270 nan 0.000 0.440 93 I N -4.213 116.354 120.570 -0.006 0.000 3.904 93 I HA 0.405 4.574 4.170 -0.001 0.000 0.333 93 I C 0.708 176.783 176.117 -0.070 0.000 1.361 93 I CA 0.339 61.616 61.300 -0.038 0.000 1.116 93 I CB -0.133 37.776 38.000 -0.151 0.000 1.028 93 I HN 0.080 nan 8.210 nan 0.000 0.398 94 G N 1.717 110.500 108.800 -0.028 0.000 2.246 94 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.273 94 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.273 94 G C 0.121 174.995 174.900 -0.043 0.000 1.055 94 G CA 0.142 45.229 45.100 -0.022 0.000 0.851 94 G HN 0.623 nan 8.290 nan 0.000 0.500 95 C N 1.726 120.996 119.300 -0.051 0.000 2.435 95 C HA 0.873 5.332 4.460 -0.001 0.000 0.375 95 C C 1.082 176.058 174.990 -0.023 0.000 1.281 95 C CA 0.705 59.694 59.018 -0.049 0.000 1.963 95 C CB -0.126 27.580 27.740 -0.056 0.000 2.490 95 C HN 1.157 nan 8.230 nan 0.000 0.557 96 T N 4.443 118.989 114.554 -0.014 0.000 2.883 96 T HA 0.616 4.966 4.350 -0.001 0.000 0.296 96 T C -0.921 173.788 174.700 0.015 0.000 1.117 96 T CA -0.798 61.303 62.100 0.002 0.000 1.006 96 T CB 0.992 69.862 68.868 0.003 0.000 1.191 96 T HN 0.616 nan 8.240 nan 0.000 0.508 97 L N 1.728 122.974 121.223 0.039 0.000 2.309 97 L HA 0.616 4.955 4.340 -0.001 0.000 0.282 97 L C -0.597 176.344 176.870 0.118 0.000 1.036 97 L CA -0.841 54.043 54.840 0.074 0.000 0.806 97 L CB 1.301 43.413 42.059 0.089 0.000 1.220 97 L HN 0.753 nan 8.230 nan 0.000 0.429 98 N N 3.053 121.840 118.700 0.144 0.000 2.310 98 N HA 0.731 5.470 4.740 -0.001 0.000 0.292 98 N C -1.219 174.435 175.510 0.241 0.000 1.049 98 N CA -0.488 52.637 53.050 0.126 0.000 0.849 98 N CB 2.117 40.627 38.487 0.039 0.000 1.532 98 N HN 0.411 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574