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 2r8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.918 120.733 119.800 0.025 0.000 2.348 2 Q HA 0.647 4.988 4.340 0.001 0.000 0.265 2 Q C -1.120 174.902 176.000 0.037 0.000 0.998 2 Q CA -0.585 55.236 55.803 0.030 0.000 0.831 2 Q CB 0.797 29.555 28.738 0.034 0.000 1.251 2 Q HN 0.387 nan 8.270 nan 0.000 0.456 3 I N 4.172 124.762 120.570 0.034 0.000 2.355 3 I HA 0.258 4.429 4.170 0.001 0.000 0.288 3 I C 0.562 176.701 176.117 0.037 0.000 0.999 3 I CA -0.676 60.647 61.300 0.037 0.000 1.163 3 I CB 1.762 39.778 38.000 0.027 0.000 1.316 3 I HN 0.683 nan 8.210 nan 0.000 0.454 4 T N 3.619 118.212 114.554 0.065 0.000 2.788 4 T HA 0.466 4.817 4.350 0.001 0.000 0.280 4 T C 0.427 175.136 174.700 0.015 0.000 0.984 4 T CA -0.523 61.610 62.100 0.055 0.000 0.972 4 T CB 1.292 70.271 68.868 0.186 0.000 1.039 4 T HN 0.494 nan 8.240 nan 0.000 0.530 5 L N -0.339 120.811 121.223 -0.122 0.000 3.066 5 L HA 0.336 4.677 4.340 0.001 0.000 0.265 5 L C 0.978 177.752 176.870 -0.160 0.000 1.232 5 L CA -0.552 54.203 54.840 -0.141 0.000 1.031 5 L CB -0.089 41.858 42.059 -0.187 0.000 1.379 5 L HN 0.758 nan 8.230 nan 0.000 0.563 6 W N 1.672 122.967 121.300 -0.009 0.000 2.425 6 W HA -0.071 4.590 4.660 0.001 0.000 0.277 6 W C 1.185 177.699 176.519 -0.009 0.000 1.231 6 W CA 0.373 57.713 57.345 -0.009 0.000 1.248 6 W CB 0.093 29.549 29.460 -0.007 0.000 1.117 6 W HN 0.091 nan 8.180 nan 0.000 0.568 7 K N -0.110 120.408 120.400 0.197 0.000 2.352 7 K HA 0.581 4.902 4.320 0.001 0.000 0.240 7 K C -0.262 176.372 176.600 0.056 0.000 1.017 7 K CA -1.167 55.185 56.287 0.109 0.000 0.851 7 K CB 0.983 33.538 32.500 0.091 0.000 1.261 7 K HN -0.282 nan 8.250 nan 0.000 0.451 8 R N 1.366 121.888 120.500 0.036 0.000 2.538 8 R HA 0.037 4.377 4.340 0.001 0.000 0.282 8 R C -1.901 174.411 176.300 0.019 0.000 1.009 8 R CA -1.045 55.065 56.100 0.017 0.000 1.063 8 R CB -0.208 30.099 30.300 0.012 0.000 0.945 8 R HN 0.455 nan 8.270 nan 0.000 0.414 9 P HA 0.070 nan 4.420 nan 0.000 0.231 9 P C -0.675 176.631 177.300 0.011 0.000 1.811 9 P CA 0.139 63.246 63.100 0.012 0.000 1.051 9 P CB 0.106 31.809 31.700 0.005 0.000 1.951 10 L N 2.621 123.852 121.223 0.013 0.000 2.326 10 L HA 0.423 4.763 4.340 0.001 0.000 0.278 10 L C 0.870 177.746 176.870 0.011 0.000 1.092 10 L CA -0.688 54.158 54.840 0.010 0.000 0.810 10 L CB 1.298 43.363 42.059 0.010 0.000 1.153 10 L HN 0.102 nan 8.230 nan 0.000 0.439 11 V N -0.325 119.593 119.914 0.008 0.000 3.040 11 V HA 0.558 4.678 4.120 0.001 0.000 0.312 11 V C -0.220 175.876 176.094 0.004 0.000 1.115 11 V CA -0.784 61.520 62.300 0.007 0.000 0.998 11 V CB 1.847 33.674 31.823 0.007 0.000 1.042 11 V HN 0.672 nan 8.190 nan 0.000 0.433 12 S N 2.331 118.033 115.700 0.003 0.000 2.523 12 S HA 0.714 5.185 4.470 0.001 0.000 0.275 12 S C -0.332 174.268 174.600 -0.000 0.000 1.281 12 S CA -0.473 57.728 58.200 0.001 0.000 1.050 12 S CB -0.090 63.110 63.200 0.001 0.000 0.937 12 S HN 1.182 nan 8.310 nan 0.000 0.492 13 I N 1.699 122.267 120.570 -0.003 0.000 2.689 13 I HA 0.659 4.830 4.170 0.001 0.000 0.299 13 I C -0.999 175.113 176.117 -0.008 0.000 1.059 13 I CA -1.044 60.254 61.300 -0.004 0.000 1.055 13 I CB 1.924 39.922 38.000 -0.005 0.000 1.243 13 I HN 0.369 nan 8.210 nan 0.000 0.425 14 K N 4.440 124.836 120.400 -0.008 0.000 2.211 14 K HA 0.703 5.024 4.320 0.001 0.000 0.275 14 K C -1.254 175.338 176.600 -0.015 0.000 1.024 14 K CA -0.760 55.521 56.287 -0.011 0.000 0.887 14 K CB 2.250 34.745 32.500 -0.008 0.000 1.084 14 K HN 0.506 nan 8.250 nan 0.000 0.463 15 V N 1.386 121.286 119.914 -0.022 0.000 2.852 15 V HA 0.468 4.588 4.120 0.001 0.000 0.300 15 V C 0.117 176.185 176.094 -0.042 0.000 1.205 15 V CA 0.308 62.589 62.300 -0.032 0.000 0.940 15 V CB 1.541 33.343 31.823 -0.035 0.000 1.047 15 V HN 0.984 nan 8.190 nan 0.000 0.429 16 G N 4.230 113.001 108.800 -0.048 0.000 2.225 16 G HA2 0.043 4.004 3.960 0.001 0.000 0.267 16 G HA3 0.043 4.004 3.960 0.001 0.000 0.267 16 G C 1.563 176.438 174.900 -0.041 0.000 1.024 16 G CA 1.149 46.215 45.100 -0.058 0.000 0.784 16 G HN 2.727 nan 8.290 nan 0.000 0.507 17 G N -2.349 106.433 108.800 -0.029 0.000 2.168 17 G HA2 -0.214 3.747 3.960 0.001 0.000 0.263 17 G HA3 -0.214 3.747 3.960 0.001 0.000 0.263 17 G C 0.299 175.187 174.900 -0.021 0.000 0.977 17 G CA 1.401 46.488 45.100 -0.022 0.000 0.659 17 G HN 1.128 nan 8.290 nan 0.000 0.533 18 Q N -0.660 119.125 119.800 -0.025 0.000 2.418 18 Q HA 0.718 5.058 4.340 0.001 0.000 0.276 18 Q C 0.062 176.050 176.000 -0.020 0.000 1.081 18 Q CA -0.767 55.022 55.803 -0.023 0.000 0.864 18 Q CB 1.797 30.517 28.738 -0.029 0.000 1.384 18 Q HN 0.266 nan 8.270 nan 0.000 0.467 19 I N 1.317 121.877 120.570 -0.017 0.000 2.433 19 I HA 0.431 4.602 4.170 0.001 0.000 0.292 19 I C -0.076 176.032 176.117 -0.014 0.000 1.001 19 I CA -0.680 60.612 61.300 -0.013 0.000 1.119 19 I CB 1.435 39.429 38.000 -0.010 0.000 1.289 19 I HN 0.257 nan 8.210 nan 0.000 0.438 20 K N 4.035 124.427 120.400 -0.013 0.000 2.443 20 K HA 0.454 4.775 4.320 0.001 0.000 0.251 20 K C -0.744 175.851 176.600 -0.008 0.000 0.972 20 K CA -0.763 55.516 56.287 -0.013 0.000 0.833 20 K CB 2.880 35.370 32.500 -0.017 0.000 1.317 20 K HN 0.573 nan 8.250 nan 0.000 0.441 21 E N 0.690 120.886 120.200 -0.007 0.000 2.216 21 E HA 0.607 4.957 4.350 0.001 0.000 0.279 21 E C -1.368 175.230 176.600 -0.003 0.000 0.997 21 E CA -0.575 55.823 56.400 -0.004 0.000 0.817 21 E CB 1.380 31.078 29.700 -0.002 0.000 1.096 21 E HN 0.633 nan 8.360 nan 0.000 0.393 22 A N 3.612 126.432 122.820 -0.001 0.000 2.606 22 A HA 0.505 4.825 4.320 0.001 0.000 0.293 22 A C -1.919 175.666 177.584 0.002 0.000 1.082 22 A CA -0.780 51.257 52.037 -0.001 0.000 0.685 22 A CB 1.314 20.313 19.000 -0.001 0.000 1.284 22 A HN 0.546 nan 8.150 nan 0.000 0.408 23 L N 1.205 122.429 121.223 0.002 0.000 2.282 23 L HA 0.574 4.915 4.340 0.001 0.000 0.288 23 L C -0.773 176.098 176.870 0.002 0.000 1.033 23 L CA -0.302 54.539 54.840 0.002 0.000 0.807 23 L CB 0.802 42.861 42.059 0.000 0.000 1.209 23 L HN 0.580 nan 8.230 nan 0.000 0.423 24 L N 5.126 126.350 121.223 0.003 0.000 2.385 24 L HA 0.257 4.598 4.340 0.001 0.000 0.281 24 L C -0.412 176.458 176.870 -0.001 0.000 1.106 24 L CA 0.070 54.911 54.840 0.003 0.000 0.856 24 L CB 0.147 42.209 42.059 0.004 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 2.015 122.415 120.400 0.000 0.000 2.420 25 D HA 0.095 4.735 4.640 0.001 0.000 0.255 25 D C 1.192 177.492 176.300 -0.001 0.000 1.185 25 D CA -0.351 53.648 54.000 -0.003 0.000 0.904 25 D CB 1.458 42.257 40.800 -0.001 0.000 1.102 25 D HN 0.577 nan 8.370 nan 0.000 0.534 26 T N -0.322 114.230 114.554 -0.003 0.000 3.007 26 T HA -0.011 4.340 4.350 0.001 0.000 0.270 26 T C 1.750 176.449 174.700 -0.001 0.000 1.107 26 T CA 0.835 62.936 62.100 0.000 0.000 1.118 26 T CB 0.016 68.884 68.868 0.000 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.729 109.526 108.800 -0.005 0.000 2.744 27 G HA2 0.464 4.424 3.960 0.001 0.000 0.211 27 G HA3 0.464 4.424 3.960 0.001 0.000 0.211 27 G C 0.446 175.346 174.900 -0.001 0.000 1.143 27 G CA 0.086 45.183 45.100 -0.006 0.000 0.788 27 G HN 0.851 nan 8.290 nan 0.000 0.534 28 A N 0.236 123.058 122.820 0.003 0.000 2.304 28 A HA 0.558 4.878 4.320 0.001 0.000 0.323 28 A C 0.579 178.170 177.584 0.012 0.000 1.195 28 A CA -0.506 51.536 52.037 0.008 0.000 0.826 28 A CB 1.057 20.062 19.000 0.008 0.000 1.184 28 A HN 0.018 nan 8.150 nan 0.000 0.496 29 D N 0.781 121.191 120.400 0.017 0.000 2.144 29 D HA -0.031 4.609 4.640 0.001 0.000 0.200 29 D C -0.055 176.259 176.300 0.023 0.000 0.978 29 D CA 1.553 55.566 54.000 0.020 0.000 0.833 29 D CB 0.247 41.061 40.800 0.025 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.681 119.735 120.400 0.025 0.000 2.374 30 D HA 0.293 4.933 4.640 0.001 0.000 0.239 30 D C -0.414 175.902 176.300 0.026 0.000 0.991 30 D CA -0.320 53.698 54.000 0.030 0.000 0.960 30 D CB 1.679 42.501 40.800 0.037 0.000 1.284 30 D HN -0.271 nan 8.370 nan 0.000 0.512 31 T N 0.531 115.103 114.554 0.030 0.000 2.749 31 T HA 0.482 4.832 4.350 0.001 0.000 0.287 31 T C -0.254 174.463 174.700 0.029 0.000 0.970 31 T CA -0.509 61.606 62.100 0.025 0.000 0.980 31 T CB 0.923 69.806 68.868 0.024 0.000 0.924 31 T HN 0.034 nan 8.240 nan 0.000 0.456 32 V N 5.373 125.299 119.914 0.021 0.000 2.525 32 V HA 0.578 4.699 4.120 0.001 0.000 0.299 32 V C -0.474 175.625 176.094 0.009 0.000 1.034 32 V CA -0.812 61.500 62.300 0.020 0.000 0.863 32 V CB 1.562 33.396 31.823 0.020 0.000 0.999 32 V HN 0.804 nan 8.190 nan 0.000 0.423 33 I N 3.094 123.666 120.570 0.003 0.000 2.582 33 I HA 0.479 4.650 4.170 0.001 0.000 0.292 33 I C -0.192 175.914 176.117 -0.018 0.000 1.066 33 I CA -0.528 60.766 61.300 -0.010 0.000 1.053 33 I CB 2.508 40.496 38.000 -0.020 0.000 1.241 33 I HN 0.648 nan 8.210 nan 0.000 0.421 34 E N 5.019 125.207 120.200 -0.020 0.000 2.266 34 E HA 0.226 4.576 4.350 0.001 0.000 0.277 34 E C -0.666 175.913 176.600 -0.035 0.000 1.018 34 E CA -0.216 56.169 56.400 -0.025 0.000 0.840 34 E CB 0.740 30.429 29.700 -0.019 0.000 1.082 34 E HN 0.555 nan 8.360 nan 0.000 0.395 35 E N 1.232 121.407 120.200 -0.042 0.000 2.257 35 E HA -0.234 4.117 4.350 0.001 0.000 0.217 35 E C -1.184 175.382 176.600 -0.056 0.000 1.248 35 E CA 0.227 56.599 56.400 -0.045 0.000 0.691 35 E CB -0.890 28.790 29.700 -0.033 0.000 1.185 35 E HN 0.332 nan 8.360 nan 0.000 0.377 36 I N -0.118 120.404 120.570 -0.080 0.000 2.619 36 I HA 0.545 4.716 4.170 0.001 0.000 0.292 36 I C -0.865 175.163 176.117 -0.149 0.000 1.100 36 I CA -0.449 60.790 61.300 -0.102 0.000 1.043 36 I CB 1.687 39.624 38.000 -0.104 0.000 1.239 36 I HN 0.121 nan 8.210 nan 0.000 0.420 37 A N 8.033 130.776 122.820 -0.129 0.000 2.309 37 A HA 0.745 5.065 4.320 0.001 0.000 0.290 37 A C -1.017 176.442 177.584 -0.208 0.000 1.206 37 A CA -0.262 51.691 52.037 -0.141 0.000 0.850 37 A CB 0.007 18.965 19.000 -0.069 0.000 1.118 37 A HN 0.706 nan 8.150 nan 0.000 0.523 38 L N 3.989 124.994 121.223 -0.363 0.000 2.354 38 L HA 0.564 4.905 4.340 0.001 0.000 0.264 38 L C -2.022 174.725 176.870 -0.204 0.000 1.008 38 L CA -1.983 52.599 54.840 -0.431 0.000 0.819 38 L CB 2.479 43.991 42.059 -0.912 0.000 1.339 38 L HN 0.573 nan 8.230 nan 0.000 0.420 39 P HA 0.527 nan 4.420 nan 0.000 0.278 39 P C -0.146 177.289 177.300 0.225 0.000 1.258 39 P CA 0.056 63.210 63.100 0.091 0.000 0.811 39 P CB 1.535 33.266 31.700 0.051 0.000 1.063 40 G N 0.080 109.014 108.800 0.224 0.000 2.631 40 G HA2 -0.128 3.832 3.960 0.001 0.000 0.504 40 G HA3 -0.128 3.832 3.960 0.001 0.000 0.504 40 G C -0.954 174.089 174.900 0.238 0.000 1.306 40 G CA -0.699 44.528 45.100 0.212 0.000 0.897 40 G HN 0.829 nan 8.290 nan 0.000 0.520 41 R N 0.557 121.119 120.500 0.103 0.000 2.265 41 R HA 0.477 4.818 4.340 0.001 0.000 0.314 41 R C 0.739 176.991 176.300 -0.080 0.000 1.053 41 R CA -0.582 55.492 56.100 -0.043 0.000 0.931 41 R CB 0.254 30.498 30.300 -0.093 0.000 1.024 41 R HN 0.752 nan 8.270 nan 0.000 0.457 42 W N 4.009 125.135 121.300 -0.290 0.000 2.576 42 W HA 0.500 5.160 4.660 0.000 0.000 0.360 42 W C -1.296 175.062 176.519 -0.268 0.000 1.109 42 W CA -1.179 55.865 57.345 -0.501 0.000 1.237 42 W CB 0.411 29.268 29.460 -1.004 0.000 1.369 42 W HN 0.501 nan 8.180 nan 0.000 0.609 43 K N 1.075 121.530 120.400 0.091 0.000 2.469 43 K HA 0.550 4.871 4.320 0.001 0.000 0.254 43 K C -2.890 173.862 176.600 0.252 0.000 0.939 43 K CA -1.925 54.394 56.287 0.053 0.000 0.812 43 K CB 2.286 34.759 32.500 -0.045 0.000 1.301 43 K HN 0.035 nan 8.250 nan 0.000 0.433 44 P HA 0.068 nan 4.420 nan 0.000 0.271 44 P C -1.330 176.017 177.300 0.079 0.000 1.218 44 P CA -0.196 63.020 63.100 0.194 0.000 0.780 44 P CB 0.864 32.664 31.700 0.168 0.000 0.901 45 K N 2.397 122.830 120.400 0.055 0.000 2.468 45 K HA 0.458 4.778 4.320 0.001 0.000 0.252 45 K C -0.837 175.774 176.600 0.018 0.000 0.932 45 K CA -0.778 55.524 56.287 0.026 0.000 0.794 45 K CB 1.192 33.715 32.500 0.037 0.000 1.241 45 K HN 0.279 nan 8.250 nan 0.000 0.428 46 M N 6.042 125.632 119.600 -0.018 0.000 2.113 46 M HA 0.371 4.851 4.480 0.001 0.000 0.352 46 M C -0.001 176.370 176.300 0.119 0.000 1.170 46 M CA -0.634 54.660 55.300 -0.009 0.000 1.053 46 M CB 0.097 32.544 32.600 -0.256 0.000 1.601 46 M HN 0.594 nan 8.290 nan 0.000 0.459 47 I N -1.185 119.514 120.570 0.215 0.000 3.067 47 I HA 1.030 5.200 4.170 0.001 0.000 0.312 47 I C 0.657 176.936 176.117 0.269 0.000 1.073 47 I CA -0.452 60.986 61.300 0.230 0.000 1.016 47 I CB 2.098 40.168 38.000 0.117 0.000 1.227 47 I HN 0.760 nan 8.210 nan 0.000 0.456 48 G N 1.618 110.494 108.800 0.127 0.000 2.848 48 G HA2 0.185 4.146 3.960 0.001 0.000 0.246 48 G HA3 0.185 4.146 3.960 0.001 0.000 0.246 48 G C 0.797 175.561 174.900 -0.225 0.000 1.374 48 G CA 0.627 45.706 45.100 -0.034 0.000 0.982 48 G HN 2.294 nan 8.290 nan 0.000 0.563 49 G N -0.886 107.493 108.800 -0.701 0.000 2.284 49 G HA2 -0.106 3.855 3.960 0.001 0.000 0.216 49 G HA3 -0.106 3.855 3.960 0.001 0.000 0.216 49 G C 0.478 175.031 174.900 -0.579 0.000 1.009 49 G CA 0.589 44.997 45.100 -1.153 0.000 0.625 49 G HN 1.586 nan 8.290 nan 0.000 0.501 50 I N 2.104 122.481 120.570 -0.322 0.000 2.269 50 I HA 0.487 4.657 4.170 0.001 0.000 0.293 50 I C 1.527 177.542 176.117 -0.170 0.000 1.106 50 I CA 0.990 62.175 61.300 -0.191 0.000 1.248 50 I CB 0.457 38.387 38.000 -0.117 0.000 1.444 50 I HN 0.871 nan 8.210 nan 0.000 0.497 51 G N 3.894 112.595 108.800 -0.164 0.000 2.213 51 G HA2 -0.024 3.937 3.960 0.001 0.000 0.226 51 G HA3 -0.024 3.937 3.960 0.001 0.000 0.226 51 G C 0.368 175.195 174.900 -0.122 0.000 0.992 51 G CA -0.312 44.720 45.100 -0.113 0.000 0.632 51 G HN 1.267 nan 8.290 nan 0.000 0.511 52 G N -1.564 107.103 108.800 -0.223 0.000 2.361 52 G HA2 0.536 4.496 3.960 0.001 0.000 0.305 52 G HA3 0.536 4.496 3.960 0.001 0.000 0.305 52 G C -1.074 173.640 174.900 -0.310 0.000 1.367 52 G CA -0.307 44.695 45.100 -0.163 0.000 0.951 52 G HN 0.925 nan 8.290 nan 0.000 0.615 53 F N -0.400 119.553 119.950 0.004 0.000 2.561 53 F HA 0.786 5.313 4.527 0.000 0.000 0.321 53 F C 0.207 176.009 175.800 0.004 0.000 1.065 53 F CA -1.098 56.905 58.000 0.005 0.000 0.934 53 F CB 2.096 41.100 39.000 0.007 0.000 1.215 53 F HN 0.245 nan 8.300 nan 0.000 0.471 54 I N 1.847 122.544 120.570 0.211 0.000 2.474 54 I HA 0.288 4.458 4.170 0.001 0.000 0.294 54 I C -0.232 175.949 176.117 0.106 0.000 1.005 54 I CA -1.084 60.286 61.300 0.117 0.000 1.113 54 I CB 1.647 39.690 38.000 0.070 0.000 1.289 54 I HN 0.537 nan 8.210 nan 0.000 0.436 55 K N 5.600 126.039 120.400 0.064 0.000 2.234 55 K HA 0.582 4.902 4.320 0.001 0.000 0.282 55 K C -0.681 175.931 176.600 0.019 0.000 1.039 55 K CA -0.317 55.994 56.287 0.040 0.000 0.928 55 K CB 1.069 33.587 32.500 0.030 0.000 1.039 55 K HN 0.549 nan 8.250 nan 0.000 0.470 56 V N 0.831 120.754 119.914 0.015 0.000 3.141 56 V HA 0.613 4.733 4.120 0.001 0.000 0.312 56 V C -0.977 175.098 176.094 -0.030 0.000 1.157 56 V CA -1.285 61.009 62.300 -0.010 0.000 1.041 56 V CB 1.782 33.615 31.823 0.016 0.000 1.071 56 V HN 0.759 nan 8.190 nan 0.000 0.441 57 R N 1.495 121.940 120.500 -0.090 0.000 2.255 57 R HA 0.471 4.812 4.340 0.001 0.000 0.326 57 R C -0.603 175.675 176.300 -0.036 0.000 0.986 57 R CA -0.392 55.609 56.100 -0.164 0.000 0.847 57 R CB 1.627 31.573 30.300 -0.590 0.000 1.111 57 R HN 0.880 nan 8.270 nan 0.000 0.452 58 Q N 3.473 123.270 119.800 -0.005 0.000 2.303 58 Q HA 0.200 4.541 4.340 0.001 0.000 0.257 58 Q C -1.451 174.521 176.000 -0.046 0.000 0.941 58 Q CA -0.418 55.406 55.803 0.036 0.000 0.931 58 Q CB 0.718 29.485 28.738 0.049 0.000 1.215 58 Q HN 0.507 nan 8.270 nan 0.000 0.437 59 Y N 2.403 122.766 120.300 0.104 0.000 2.341 59 Y HA 0.323 4.873 4.550 0.001 0.000 0.338 59 Y C -0.254 175.687 175.900 0.068 0.000 0.965 59 Y CA -0.859 57.305 58.100 0.107 0.000 1.108 59 Y CB 1.562 40.072 38.460 0.084 0.000 1.180 59 Y HN 0.597 nan 8.280 nan 0.000 0.458 60 D N 2.057 122.571 120.400 0.189 0.000 2.277 60 D HA 0.194 4.834 4.640 0.001 0.000 0.250 60 D C -0.365 176.001 176.300 0.109 0.000 1.032 60 D CA -0.361 53.710 54.000 0.118 0.000 0.947 60 D CB 1.197 42.041 40.800 0.075 0.000 1.159 60 D HN 0.579 nan 8.370 nan 0.000 0.460 61 Q N -0.143 119.703 119.800 0.076 0.000 2.452 61 Q HA -0.165 4.176 4.340 0.001 0.000 0.318 61 Q C -0.593 175.441 176.000 0.056 0.000 1.386 61 Q CA 0.338 56.175 55.803 0.057 0.000 0.872 61 Q CB -0.793 27.974 28.738 0.048 0.000 1.151 61 Q HN 0.350 nan 8.270 nan 0.000 0.417 62 I N 1.080 121.683 120.570 0.056 0.000 2.385 62 I HA 0.348 4.519 4.170 0.001 0.000 0.294 62 I C 0.859 176.988 176.117 0.020 0.000 0.988 62 I CA -0.604 60.717 61.300 0.034 0.000 1.265 62 I CB 1.188 39.205 38.000 0.029 0.000 1.388 62 I HN 0.171 nan 8.210 nan 0.000 0.480 63 I N 6.703 127.279 120.570 0.009 0.000 2.342 63 I HA 0.381 4.551 4.170 0.001 0.000 0.291 63 I C 0.304 176.420 176.117 -0.001 0.000 1.010 63 I CA -0.449 60.854 61.300 0.006 0.000 1.308 63 I CB 0.946 38.949 38.000 0.005 0.000 1.400 63 I HN 0.479 nan 8.210 nan 0.000 0.488 64 I N 2.542 123.113 120.570 0.001 0.000 2.957 64 I HA 0.702 4.872 4.170 0.001 0.000 0.310 64 I C -0.854 175.263 176.117 0.000 0.000 1.063 64 I CA -0.649 60.650 61.300 -0.002 0.000 1.033 64 I CB 2.388 40.387 38.000 -0.002 0.000 1.230 64 I HN 0.598 nan 8.210 nan 0.000 0.447 65 E N 3.900 124.099 120.200 -0.001 0.000 2.275 65 E HA 0.647 4.997 4.350 0.001 0.000 0.270 65 E C -1.840 174.761 176.600 0.001 0.000 0.882 65 E CA -0.730 55.670 56.400 0.001 0.000 0.758 65 E CB 2.543 32.243 29.700 -0.000 0.000 1.195 65 E HN 0.697 nan 8.360 nan 0.000 0.419 66 I N 3.386 123.958 120.570 0.003 0.000 2.534 66 I HA 0.208 4.379 4.170 0.001 0.000 0.288 66 I C -0.227 175.893 176.117 0.006 0.000 1.077 66 I CA -1.010 60.292 61.300 0.004 0.000 1.051 66 I CB 1.794 39.797 38.000 0.005 0.000 1.234 66 I HN 0.758 nan 8.210 nan 0.000 0.425 67 C N 4.790 124.094 119.300 0.006 0.000 4.114 67 C HA -0.145 4.315 4.460 0.001 0.000 0.300 67 C C 1.585 176.579 174.990 0.006 0.000 1.423 67 C CA 0.670 59.692 59.018 0.007 0.000 2.034 67 C CB -2.634 25.111 27.740 0.009 0.000 1.299 67 C HN 1.379 nan 8.230 nan 0.000 0.727 68 G N -0.447 108.356 108.800 0.005 0.000 2.179 68 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 68 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 68 G C -0.092 174.810 174.900 0.005 0.000 0.977 68 G CA 0.816 45.919 45.100 0.004 0.000 0.641 68 G HN 0.843 nan 8.290 nan 0.000 0.533 69 K N 0.805 121.208 120.400 0.005 0.000 2.244 69 K HA 0.548 4.868 4.320 0.001 0.000 0.260 69 K C 0.173 176.776 176.600 0.005 0.000 0.951 69 K CA -0.755 55.536 56.287 0.006 0.000 0.826 69 K CB 0.689 33.194 32.500 0.007 0.000 1.108 69 K HN 0.160 nan 8.250 nan 0.000 0.433 70 K N 1.644 122.047 120.400 0.006 0.000 2.098 70 K HA 0.593 4.913 4.320 0.001 0.000 0.261 70 K C -0.947 175.658 176.600 0.007 0.000 0.987 70 K CA -0.752 55.538 56.287 0.006 0.000 0.916 70 K CB 1.780 34.283 32.500 0.005 0.000 1.039 70 K HN 0.605 nan 8.250 nan 0.000 0.455 71 A N 2.700 125.524 122.820 0.008 0.000 2.520 71 A HA 0.627 4.947 4.320 0.001 0.000 0.298 71 A C -1.129 176.462 177.584 0.012 0.000 1.051 71 A CA -0.777 51.266 52.037 0.010 0.000 0.690 71 A CB 0.916 19.922 19.000 0.011 0.000 1.281 71 A HN 0.655 nan 8.150 nan 0.000 0.402 72 I N 1.515 122.094 120.570 0.015 0.000 2.465 72 I HA 0.747 4.918 4.170 0.001 0.000 0.291 72 I C 0.591 176.722 176.117 0.024 0.000 1.014 72 I CA -0.301 61.011 61.300 0.019 0.000 1.093 72 I CB 2.189 40.200 38.000 0.019 0.000 1.267 72 I HN 0.983 nan 8.210 nan 0.000 0.431 73 G N 3.154 111.973 108.800 0.030 0.000 2.340 73 G HA2 0.274 4.234 3.960 0.001 0.000 0.299 73 G HA3 0.274 4.234 3.960 0.001 0.000 0.299 73 G C -1.290 173.640 174.900 0.050 0.000 1.291 73 G CA -0.550 44.571 45.100 0.036 0.000 0.841 73 G HN 0.352 nan 8.290 nan 0.000 0.500 74 T N 0.335 114.922 114.554 0.054 0.000 2.884 74 T HA 0.496 4.847 4.350 0.001 0.000 0.298 74 T C -0.093 174.653 174.700 0.075 0.000 0.998 74 T CA 0.052 62.197 62.100 0.075 0.000 1.124 74 T CB 1.265 70.173 68.868 0.067 0.000 0.931 74 T HN 0.569 nan 8.240 nan 0.000 0.531 75 V N 5.154 125.132 119.914 0.107 0.000 2.487 75 V HA 0.404 4.525 4.120 0.001 0.000 0.298 75 V C -0.128 176.054 176.094 0.147 0.000 1.028 75 V CA -0.885 61.470 62.300 0.093 0.000 0.860 75 V CB 1.537 33.390 31.823 0.050 0.000 0.991 75 V HN 0.712 nan 8.190 nan 0.000 0.427 76 L N 5.208 126.492 121.223 0.102 0.000 2.289 76 L HA 0.607 4.947 4.340 0.001 0.000 0.285 76 L C -0.519 176.401 176.870 0.083 0.000 1.049 76 L CA -0.673 54.229 54.840 0.104 0.000 0.804 76 L CB 1.620 43.719 42.059 0.066 0.000 1.195 76 L HN 0.339 nan 8.230 nan 0.000 0.428 77 V N 2.493 122.467 119.914 0.101 0.000 2.384 77 V HA 0.917 5.038 4.120 0.001 0.000 0.287 77 V C 0.434 176.526 176.094 -0.004 0.000 1.020 77 V CA -0.225 62.100 62.300 0.042 0.000 0.850 77 V CB 1.156 33.010 31.823 0.052 0.000 0.987 77 V HN 1.012 nan 8.190 nan 0.000 0.436 78 G N 5.638 114.429 108.800 -0.015 0.000 2.320 78 G HA2 0.494 4.455 3.960 0.001 0.000 0.296 78 G HA3 0.494 4.455 3.960 0.001 0.000 0.296 78 G C -3.521 171.370 174.900 -0.015 0.000 1.306 78 G CA -0.838 44.247 45.100 -0.025 0.000 0.836 78 G HN 0.433 nan 8.290 nan 0.000 0.517 79 P HA 0.426 nan 4.420 nan 0.000 0.271 79 P C -0.390 176.909 177.300 -0.002 0.000 1.220 79 P CA 0.300 63.395 63.100 -0.008 0.000 0.768 79 P CB 1.476 33.173 31.700 -0.006 0.000 0.848 80 T N 2.674 117.226 114.554 -0.004 0.000 3.041 80 T HA 0.419 4.769 4.350 0.001 0.000 0.321 80 T C -2.212 172.486 174.700 -0.004 0.000 1.184 80 T CA -1.608 60.491 62.100 -0.001 0.000 1.050 80 T CB 1.075 69.944 68.868 0.001 0.000 1.159 80 T HN 0.002 nan 8.240 nan 0.000 0.469 81 P HA 0.096 nan 4.420 nan 0.000 0.218 81 P C -0.014 177.283 177.300 -0.004 0.000 1.149 81 P CA 0.448 63.545 63.100 -0.004 0.000 0.817 81 P CB 0.298 31.995 31.700 -0.004 0.000 0.785 82 V N -0.453 119.459 119.914 -0.003 0.000 2.760 82 V HA 0.359 4.480 4.120 0.001 0.000 0.309 82 V C -1.231 174.861 176.094 -0.003 0.000 1.077 82 V CA -1.137 61.161 62.300 -0.003 0.000 0.910 82 V CB 1.932 33.753 31.823 -0.002 0.000 1.008 82 V HN -0.191 nan 8.190 nan 0.000 0.424 83 N N 5.977 124.675 118.700 -0.003 0.000 2.513 83 N HA 0.360 5.100 4.740 0.001 0.000 0.268 83 N C -0.703 174.806 175.510 -0.000 0.000 1.180 83 N CA -0.015 53.033 53.050 -0.003 0.000 0.948 83 N CB 0.961 39.444 38.487 -0.006 0.000 1.083 83 N HN 0.504 nan 8.380 nan 0.000 0.455 84 I N 3.204 123.776 120.570 0.002 0.000 2.406 84 I HA 0.305 4.475 4.170 0.001 0.000 0.290 84 I C -0.127 175.994 176.117 0.007 0.000 0.999 84 I CA -0.624 60.679 61.300 0.004 0.000 1.124 84 I CB 1.518 39.522 38.000 0.006 0.000 1.289 84 I HN 0.217 nan 8.210 nan 0.000 0.441 85 I N 5.775 126.349 120.570 0.006 0.000 2.291 85 I HA 0.363 4.534 4.170 0.001 0.000 0.290 85 I C 0.906 177.028 176.117 0.009 0.000 1.050 85 I CA -0.097 61.208 61.300 0.008 0.000 1.245 85 I CB 0.438 38.442 38.000 0.007 0.000 1.405 85 I HN 0.565 nan 8.210 nan 0.000 0.478 86 G N 5.554 114.362 108.800 0.013 0.000 2.537 86 G HA2 0.382 4.343 3.960 0.001 0.000 0.297 86 G HA3 0.382 4.343 3.960 0.001 0.000 0.297 86 G C 0.886 175.794 174.900 0.014 0.000 1.310 86 G CA -0.543 44.565 45.100 0.013 0.000 1.027 86 G HN 0.548 nan 8.290 nan 0.000 0.505 87 R N 0.120 120.628 120.500 0.015 0.000 2.120 87 R HA -0.135 4.205 4.340 0.001 0.000 0.234 87 R C 2.410 178.720 176.300 0.017 0.000 1.123 87 R CA 1.442 57.551 56.100 0.015 0.000 0.975 87 R CB -0.190 30.119 30.300 0.015 0.000 0.866 87 R HN 0.715 nan 8.270 nan 0.000 0.446 88 N N 0.752 119.463 118.700 0.019 0.000 2.149 88 N HA -0.198 4.542 4.740 0.001 0.000 0.188 88 N C 1.500 177.022 175.510 0.020 0.000 1.019 88 N CA 1.522 54.584 53.050 0.021 0.000 0.857 88 N CB -0.091 38.411 38.487 0.025 0.000 0.997 88 N HN 0.181 nan 8.380 nan 0.000 0.426 89 M N 0.407 120.018 119.600 0.019 0.000 2.357 89 M HA 0.192 4.672 4.480 0.001 0.000 0.266 89 M C 2.343 178.652 176.300 0.014 0.000 1.095 89 M CA 0.330 55.640 55.300 0.016 0.000 1.156 89 M CB -0.669 31.940 32.600 0.016 0.000 1.365 89 M HN 0.085 nan 8.290 nan 0.000 0.447 90 L N 0.230 121.461 121.223 0.013 0.000 2.079 90 L HA -0.213 4.127 4.340 0.001 0.000 0.210 90 L C 2.604 179.482 176.870 0.013 0.000 1.081 90 L CA 1.839 56.686 54.840 0.012 0.000 0.752 90 L CB -1.284 40.782 42.059 0.012 0.000 0.896 90 L HN 0.413 nan 8.230 nan 0.000 0.433 91 T N -3.757 110.805 114.554 0.013 0.000 2.821 91 T HA -0.188 4.162 4.350 0.001 0.000 0.267 91 T C 1.865 176.572 174.700 0.012 0.000 1.046 91 T CA 0.724 62.832 62.100 0.013 0.000 1.139 91 T CB -0.227 68.649 68.868 0.013 0.000 0.871 91 T HN 0.213 nan 8.240 nan 0.000 0.454 92 Q N 1.047 120.855 119.800 0.013 0.000 2.167 92 Q HA 0.166 4.507 4.340 0.001 0.000 0.202 92 Q C 2.367 178.374 176.000 0.011 0.000 0.970 92 Q CA 0.854 56.664 55.803 0.012 0.000 0.855 92 Q CB -0.513 28.233 28.738 0.014 0.000 0.911 92 Q HN 0.561 nan 8.270 nan 0.000 0.438 93 L N -0.637 120.593 121.223 0.011 0.000 2.552 93 L HA 0.047 4.387 4.340 0.001 0.000 0.227 93 L C 1.071 177.947 176.870 0.010 0.000 1.146 93 L CA 0.518 55.364 54.840 0.010 0.000 0.858 93 L CB -0.310 41.755 42.059 0.010 0.000 0.969 93 L HN 0.331 nan 8.230 nan 0.000 0.451 94 G N -0.206 108.600 108.800 0.010 0.000 2.198 94 G HA2 -0.314 3.646 3.960 0.001 0.000 0.257 94 G HA3 -0.314 3.646 3.960 0.001 0.000 0.257 94 G C 0.160 175.066 174.900 0.010 0.000 1.042 94 G CA 0.139 45.244 45.100 0.009 0.000 0.791 94 G HN 0.357 nan 8.290 nan 0.000 0.502 95 C N 1.978 121.285 119.300 0.012 0.000 2.435 95 C HA 0.828 5.288 4.460 0.001 0.000 0.375 95 C C 1.165 176.164 174.990 0.015 0.000 1.281 95 C CA 0.641 59.667 59.018 0.013 0.000 1.963 95 C CB -0.291 27.457 27.740 0.013 0.000 2.490 95 C HN 1.004 nan 8.230 nan 0.000 0.557 96 T N 4.534 119.098 114.554 0.018 0.000 2.930 96 T HA 0.626 4.976 4.350 0.001 0.000 0.290 96 T C -0.728 173.992 174.700 0.033 0.000 1.052 96 T CA -0.807 61.306 62.100 0.022 0.000 1.017 96 T CB 1.032 69.910 68.868 0.016 0.000 1.137 96 T HN 0.599 nan 8.240 nan 0.000 0.511 97 L N 1.930 123.182 121.223 0.050 0.000 2.312 97 L HA 0.542 4.883 4.340 0.001 0.000 0.281 97 L C -0.333 176.602 176.870 0.109 0.000 1.070 97 L CA -0.735 54.156 54.840 0.084 0.000 0.805 97 L CB 0.838 42.964 42.059 0.112 0.000 1.174 97 L HN 0.726 nan 8.230 nan 0.000 0.434 98 N N 3.078 121.858 118.700 0.134 0.000 2.310 98 N HA 0.723 5.463 4.740 0.001 0.000 0.292 98 N C -1.166 174.479 175.510 0.225 0.000 1.049 98 N CA -0.481 52.631 53.050 0.103 0.000 0.849 98 N CB 2.022 40.537 38.487 0.047 0.000 1.532 98 N HN 0.413 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574