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 2ewh_1_A DATA FIRST_RESID 6 DATA SEQUENCE GIALGMIETR GLVPAIEAAD AMTKAAEVRL VGRQFVGGGY VTVLVRGETG DATA SEQUENCE AVNAAVRAGA DACERVGDGL VAAHIIARVH SEVENILPKA PQA 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 6 G C 0.000 174.891 174.900 -0.015 0.000 0.946 6 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 7 I N 0.078 120.638 120.570 -0.017 0.000 3.974 7 I HA 0.648 4.820 4.170 0.004 0.000 0.334 7 I C 1.069 177.175 176.117 -0.018 0.000 1.437 7 I CA -0.307 60.982 61.300 -0.017 0.000 1.113 7 I CB 0.746 38.734 38.000 -0.019 0.000 1.063 7 I HN 0.521 nan 8.210 nan 0.000 0.400 8 A N 1.977 124.785 122.820 -0.020 0.000 2.448 8 A HA 0.483 4.805 4.320 0.004 0.000 0.239 8 A C -0.583 176.987 177.584 -0.023 0.000 1.080 8 A CA -0.040 51.982 52.037 -0.025 0.000 0.779 8 A CB 0.530 19.512 19.000 -0.029 0.000 1.026 8 A HN 0.497 nan 8.150 nan 0.000 0.499 9 L N 1.224 122.430 121.223 -0.027 0.000 2.385 9 L HA 0.756 5.098 4.340 0.004 0.000 0.273 9 L C 0.141 176.993 176.870 -0.030 0.000 0.990 9 L CA 0.203 55.031 54.840 -0.020 0.000 0.821 9 L CB 1.788 43.844 42.059 -0.006 0.000 1.279 9 L HN 0.791 nan 8.230 nan 0.000 0.412 10 G N 5.139 113.925 108.800 -0.022 0.000 2.452 10 G HA2 0.713 4.675 3.960 0.004 0.000 0.324 10 G HA3 0.713 4.675 3.960 0.004 0.000 0.324 10 G C -1.268 173.629 174.900 -0.005 0.000 1.214 10 G CA -0.635 44.451 45.100 -0.023 0.000 0.947 10 G HN 0.552 nan 8.290 nan 0.000 0.478 11 M N 1.679 121.286 119.600 0.011 0.000 2.378 11 M HA 0.475 4.957 4.480 0.004 0.000 0.289 11 M C -1.193 175.119 176.300 0.020 0.000 1.136 11 M CA -0.417 54.893 55.300 0.017 0.000 0.917 11 M CB 3.019 35.641 32.600 0.037 0.000 1.669 11 M HN 0.253 nan 8.290 nan 0.000 0.461 12 I N 1.476 122.047 120.570 0.002 0.000 2.498 12 I HA 0.415 4.587 4.170 0.004 0.000 0.290 12 I C -0.830 175.282 176.117 -0.007 0.000 1.032 12 I CA -0.510 60.792 61.300 0.004 0.000 1.073 12 I CB 2.479 40.480 38.000 0.003 0.000 1.251 12 I HN 0.694 nan 8.210 nan 0.000 0.426 13 E N 4.260 124.458 120.200 -0.004 0.000 2.187 13 E HA 0.589 4.941 4.350 0.004 0.000 0.268 13 E C -0.997 175.631 176.600 0.045 0.000 0.896 13 E CA -0.454 55.946 56.400 -0.000 0.000 0.766 13 E CB 1.748 31.414 29.700 -0.057 0.000 1.142 13 E HN 0.672 nan 8.360 nan 0.000 0.408 14 T N 0.933 115.535 114.554 0.079 0.000 2.907 14 T HA 0.537 4.890 4.350 0.004 0.000 0.290 14 T C -0.247 174.540 174.700 0.144 0.000 1.066 14 T CA -1.100 61.056 62.100 0.092 0.000 1.012 14 T CB 1.222 70.121 68.868 0.052 0.000 1.184 14 T HN 0.392 nan 8.240 nan 0.000 0.522 15 R N 0.984 121.542 120.500 0.098 0.000 2.287 15 R HA 0.606 4.948 4.340 0.004 0.000 0.327 15 R C 0.536 176.862 176.300 0.042 0.000 1.109 15 R CA -0.042 56.091 56.100 0.054 0.000 1.013 15 R CB 0.572 30.881 30.300 0.015 0.000 1.126 15 R HN 1.243 nan 8.270 nan 0.000 0.503 16 G N 1.119 109.955 108.800 0.060 0.000 2.619 16 G HA2 -0.213 3.749 3.960 0.004 0.000 0.686 16 G HA3 -0.213 3.749 3.960 0.004 0.000 0.686 16 G C -0.253 174.698 174.900 0.084 0.000 1.256 16 G CA -0.724 44.418 45.100 0.070 0.000 0.826 16 G HN 0.435 nan 8.290 nan 0.000 0.619 17 L N 0.801 122.090 121.223 0.109 0.000 2.162 17 L HA 0.241 4.584 4.340 0.004 0.000 0.205 17 L C 2.850 179.757 176.870 0.062 0.000 1.086 17 L CA 2.407 57.313 54.840 0.110 0.000 0.778 17 L CB -0.459 41.726 42.059 0.210 0.000 0.928 17 L HN 0.750 nan 8.230 nan 0.000 0.446 18 V N 1.709 121.656 119.914 0.056 0.000 2.261 18 V HA -0.156 3.966 4.120 0.004 0.000 0.246 18 V C -0.230 175.880 176.094 0.027 0.000 1.047 18 V CA 2.277 64.600 62.300 0.038 0.000 1.015 18 V CB -2.020 29.822 31.823 0.032 0.000 0.642 18 V HN 0.396 nan 8.190 nan 0.000 0.446 19 P HA -0.131 nan 4.420 nan 0.000 0.220 19 P C 1.545 178.853 177.300 0.014 0.000 1.148 19 P CA 2.005 65.118 63.100 0.021 0.000 0.803 19 P CB -0.062 31.653 31.700 0.025 0.000 0.782 20 A N -0.023 122.804 122.820 0.011 0.000 1.930 20 A HA -0.124 4.198 4.320 0.004 0.000 0.217 20 A C 2.314 179.890 177.584 -0.014 0.000 1.175 20 A CA 1.206 53.238 52.037 -0.009 0.000 0.627 20 A CB -1.480 17.499 19.000 -0.034 0.000 0.815 20 A HN 0.128 nan 8.150 nan 0.000 0.443 21 I N -0.686 119.882 120.570 -0.003 0.000 2.315 21 I HA -0.200 3.972 4.170 0.004 0.000 0.248 21 I C 2.515 178.633 176.117 0.001 0.000 1.117 21 I CA 1.604 62.903 61.300 -0.001 0.000 1.404 21 I CB -0.195 37.812 38.000 0.012 0.000 1.071 21 I HN 0.381 nan 8.210 nan 0.000 0.419 22 E N 1.660 121.864 120.200 0.005 0.000 2.077 22 E HA -0.204 4.149 4.350 0.004 0.000 0.193 22 E C 2.116 178.718 176.600 0.002 0.000 0.989 22 E CA 1.770 58.173 56.400 0.005 0.000 0.800 22 E CB -0.207 29.498 29.700 0.008 0.000 0.746 22 E HN 0.394 nan 8.360 nan 0.000 0.452 23 A N 0.953 123.774 122.820 0.001 0.000 1.883 23 A HA -0.089 4.233 4.320 0.004 0.000 0.217 23 A C 2.491 180.071 177.584 -0.006 0.000 1.186 23 A CA 2.415 54.450 52.037 -0.002 0.000 0.624 23 A CB -1.180 17.819 19.000 -0.002 0.000 0.822 23 A HN 0.408 nan 8.150 nan 0.000 0.444 24 A N -0.200 122.614 122.820 -0.011 0.000 1.902 24 A HA -0.215 4.107 4.320 0.004 0.000 0.217 24 A C 1.854 179.433 177.584 -0.008 0.000 1.181 24 A CA 2.266 54.295 52.037 -0.013 0.000 0.623 24 A CB -0.771 18.218 19.000 -0.019 0.000 0.818 24 A HN 0.573 nan 8.150 nan 0.000 0.443 25 D N -0.423 119.974 120.400 -0.005 0.000 2.084 25 D HA -0.035 4.607 4.640 0.004 0.000 0.194 25 D C 2.070 178.369 176.300 -0.002 0.000 0.990 25 D CA 1.765 55.763 54.000 -0.002 0.000 0.826 25 D CB -0.227 40.574 40.800 0.000 0.000 0.971 25 D HN 0.331 nan 8.370 nan 0.000 0.453 26 A N -0.014 122.805 122.820 -0.002 0.000 1.933 26 A HA -0.157 4.166 4.320 0.004 0.000 0.218 26 A C 2.349 179.931 177.584 -0.004 0.000 1.175 26 A CA 1.472 53.508 52.037 -0.002 0.000 0.628 26 A CB -0.610 18.390 19.000 -0.000 0.000 0.814 26 A HN 0.317 nan 8.150 nan 0.000 0.444 27 M N -0.227 119.370 119.600 -0.005 0.000 2.086 27 M HA -0.140 4.343 4.480 0.004 0.000 0.261 27 M C 2.391 178.687 176.300 -0.008 0.000 1.067 27 M CA 2.123 57.419 55.300 -0.007 0.000 1.116 27 M CB -0.732 31.862 32.600 -0.009 0.000 1.348 27 M HN 0.696 nan 8.290 nan 0.000 0.407 28 T N -2.127 112.422 114.554 -0.007 0.000 3.023 28 T HA -0.024 4.328 4.350 0.004 0.000 0.266 28 T C 1.624 176.320 174.700 -0.005 0.000 1.093 28 T CA 0.732 62.828 62.100 -0.007 0.000 1.129 28 T CB -0.201 68.663 68.868 -0.007 0.000 0.899 28 T HN 0.340 nan 8.240 nan 0.000 0.491 29 K N 1.048 121.446 120.400 -0.004 0.000 2.228 29 K HA 0.335 4.657 4.320 0.004 0.000 0.202 29 K C 2.585 179.183 176.600 -0.004 0.000 1.051 29 K CA 0.771 57.056 56.287 -0.003 0.000 0.960 29 K CB -0.158 32.340 32.500 -0.002 0.000 0.743 29 K HN 0.425 nan 8.250 nan 0.000 0.458 30 A N 1.095 123.912 122.820 -0.005 0.000 1.970 30 A HA 0.256 4.578 4.320 0.004 0.000 0.216 30 A C 0.873 178.453 177.584 -0.006 0.000 1.170 30 A CA 1.153 53.187 52.037 -0.005 0.000 0.645 30 A CB 0.086 19.082 19.000 -0.006 0.000 0.816 30 A HN 0.267 nan 8.150 nan 0.000 0.447 31 A N -1.350 121.466 122.820 -0.007 0.000 2.564 31 A HA 0.553 4.875 4.320 0.004 0.000 0.291 31 A C -0.762 176.817 177.584 -0.008 0.000 1.102 31 A CA -0.377 51.655 52.037 -0.008 0.000 0.660 31 A CB 0.184 19.179 19.000 -0.010 0.000 1.283 31 A HN 0.132 nan 8.150 nan 0.000 0.430 32 E N 0.756 120.951 120.200 -0.008 0.000 1.791 32 E HA 0.399 4.751 4.350 0.004 0.000 0.263 32 E C -0.436 176.158 176.600 -0.009 0.000 1.213 32 E CA -0.115 56.281 56.400 -0.008 0.000 0.991 32 E CB -0.162 29.534 29.700 -0.008 0.000 1.068 32 E HN 0.835 nan 8.360 nan 0.000 0.417 33 V N 1.509 121.417 119.914 -0.009 0.000 2.962 33 V HA 0.657 4.779 4.120 0.004 0.000 0.313 33 V C -0.613 175.475 176.094 -0.010 0.000 1.099 33 V CA -1.324 60.970 62.300 -0.011 0.000 0.971 33 V CB 1.852 33.668 31.823 -0.012 0.000 1.028 33 V HN 0.543 nan 8.190 nan 0.000 0.430 34 R N 2.664 123.158 120.500 -0.010 0.000 2.393 34 R HA 0.759 5.102 4.340 0.004 0.000 0.310 34 R C -1.034 175.259 176.300 -0.011 0.000 0.968 34 R CA -0.800 55.294 56.100 -0.009 0.000 0.867 34 R CB 1.772 32.067 30.300 -0.008 0.000 1.124 34 R HN 0.715 nan 8.270 nan 0.000 0.450 35 L N 4.814 126.030 121.223 -0.011 0.000 2.325 35 L HA 0.083 4.425 4.340 0.004 0.000 0.284 35 L C 0.629 177.491 176.870 -0.015 0.000 1.089 35 L CA 0.042 54.873 54.840 -0.015 0.000 0.836 35 L CB 1.524 43.574 42.059 -0.015 0.000 1.184 35 L HN 0.793 nan 8.230 nan 0.000 0.444 36 V N 2.175 122.079 119.914 -0.017 0.000 3.431 36 V HA 0.685 4.807 4.120 0.004 0.000 0.253 36 V C 0.748 176.831 176.094 -0.018 0.000 1.184 36 V CA 0.654 62.946 62.300 -0.014 0.000 1.104 36 V CB -0.411 31.405 31.823 -0.011 0.000 0.799 36 V HN 0.810 nan 8.190 nan 0.000 0.462 37 G N 0.064 108.847 108.800 -0.029 0.000 2.646 37 G HA2 0.602 4.564 3.960 0.004 0.000 0.291 37 G HA3 0.602 4.564 3.960 0.004 0.000 0.291 37 G C -1.853 173.005 174.900 -0.071 0.000 1.445 37 G CA -0.853 44.222 45.100 -0.041 0.000 0.814 37 G HN 0.288 nan 8.290 nan 0.000 0.495 38 R N 0.949 121.384 120.500 -0.107 0.000 2.514 38 R HA 0.401 4.743 4.340 0.004 0.000 0.296 38 R C -1.448 174.680 176.300 -0.286 0.000 1.012 38 R CA -0.418 55.563 56.100 -0.199 0.000 0.897 38 R CB 1.646 31.811 30.300 -0.224 0.000 1.184 38 R HN 0.648 nan 8.270 nan 0.000 0.440 39 Q N 4.454 124.083 119.800 -0.285 0.000 2.331 39 Q HA 0.341 4.684 4.340 0.004 0.000 0.267 39 Q C -1.019 174.823 176.000 -0.263 0.000 1.006 39 Q CA -0.647 55.032 55.803 -0.208 0.000 0.818 39 Q CB 2.234 30.929 28.738 -0.071 0.000 1.276 39 Q HN 0.428 nan 8.270 nan 0.000 0.450 40 F N 1.640 121.610 119.950 0.033 0.000 2.413 40 F HA 0.092 4.621 4.527 0.004 0.000 0.359 40 F C 1.178 177.009 175.800 0.051 0.000 1.122 40 F CA -0.341 57.684 58.000 0.043 0.000 1.160 40 F CB 0.774 39.792 39.000 0.031 0.000 1.146 40 F HN 0.363 nan 8.300 nan 0.000 0.514 41 V N 2.645 122.691 119.914 0.220 0.000 3.174 41 V HA 0.316 4.438 4.120 0.004 0.000 0.254 41 V C 1.015 177.214 176.094 0.176 0.000 1.120 41 V CA 0.751 63.150 62.300 0.164 0.000 1.114 41 V CB -0.610 31.312 31.823 0.164 0.000 0.756 41 V HN 1.060 nan 8.190 nan 0.000 0.467 42 G N -1.059 107.854 108.800 0.188 0.000 2.770 42 G HA2 0.436 4.399 3.960 0.004 0.000 0.686 42 G HA3 0.436 4.399 3.960 0.004 0.000 0.686 42 G C 0.527 175.494 174.900 0.112 0.000 1.180 42 G CA -0.497 44.683 45.100 0.134 0.000 0.767 42 G HN 1.291 nan 8.290 nan 0.000 0.646 43 G N -0.513 108.304 108.800 0.029 0.000 2.205 43 G HA2 0.349 4.312 3.960 0.004 0.000 0.261 43 G HA3 0.349 4.312 3.960 0.004 0.000 0.261 43 G C 1.779 176.593 174.900 -0.145 0.000 0.980 43 G CA 1.316 46.374 45.100 -0.070 0.000 0.632 43 G HN 3.149 nan 8.290 nan 0.000 0.533 44 G N -1.924 106.844 108.800 -0.053 0.000 2.201 44 G HA2 -0.202 3.760 3.960 0.004 0.000 0.212 44 G HA3 -0.202 3.760 3.960 0.004 0.000 0.212 44 G C 0.389 175.293 174.900 0.006 0.000 0.994 44 G CA 0.349 45.425 45.100 -0.041 0.000 0.644 44 G HN 1.207 nan 8.290 nan 0.000 0.508 45 Y N 0.410 120.744 120.300 0.057 0.000 2.511 45 Y HA 0.424 4.975 4.550 0.001 0.000 0.332 45 Y C 0.804 176.733 175.900 0.048 0.000 1.177 45 Y CA -0.364 57.761 58.100 0.041 0.000 1.422 45 Y CB 1.244 39.719 38.460 0.025 0.000 1.271 45 Y HN 0.063 nan 8.280 nan 0.000 0.550 46 V N 2.683 122.710 119.914 0.189 0.000 2.709 46 V HA 0.406 4.529 4.120 0.004 0.000 0.308 46 V C -0.366 175.721 176.094 -0.012 0.000 1.062 46 V CA -0.818 61.501 62.300 0.031 0.000 0.901 46 V CB 2.299 34.102 31.823 -0.032 0.000 1.003 46 V HN 0.756 nan 8.190 nan 0.000 0.425 47 T N 3.527 118.035 114.554 -0.078 0.000 2.824 47 T HA 0.646 4.999 4.350 0.004 0.000 0.282 47 T C -0.571 174.073 174.700 -0.093 0.000 0.993 47 T CA -0.470 61.590 62.100 -0.068 0.000 0.967 47 T CB 1.657 70.489 68.868 -0.060 0.000 0.960 47 T HN 0.704 nan 8.240 nan 0.000 0.441 48 V N 2.226 122.100 119.914 -0.066 0.000 2.555 48 V HA 0.770 4.893 4.120 0.004 0.000 0.302 48 V C -0.803 175.268 176.094 -0.039 0.000 1.038 48 V CA -1.019 61.242 62.300 -0.063 0.000 0.887 48 V CB 1.342 33.132 31.823 -0.056 0.000 0.991 48 V HN 0.748 nan 8.190 nan 0.000 0.434 49 L N 5.201 126.402 121.223 -0.037 0.000 2.362 49 L HA 0.880 5.222 4.340 0.004 0.000 0.275 49 L C -0.414 176.443 176.870 -0.021 0.000 0.998 49 L CA -0.908 53.918 54.840 -0.024 0.000 0.820 49 L CB 2.105 44.150 42.059 -0.022 0.000 1.270 49 L HN 0.793 nan 8.230 nan 0.000 0.415 50 V N 0.075 119.979 119.914 -0.016 0.000 2.914 50 V HA 0.748 4.870 4.120 0.004 0.000 0.314 50 V C -0.744 175.341 176.094 -0.015 0.000 1.084 50 V CA -0.819 61.472 62.300 -0.015 0.000 0.963 50 V CB 2.269 34.082 31.823 -0.015 0.000 1.025 50 V HN 0.705 nan 8.190 nan 0.000 0.432 51 R N 1.642 122.134 120.500 -0.014 0.000 2.803 51 R HA 0.963 5.305 4.340 0.004 0.000 0.276 51 R C 0.101 176.392 176.300 -0.014 0.000 0.978 51 R CA -0.023 56.069 56.100 -0.014 0.000 0.939 51 R CB 1.778 32.071 30.300 -0.012 0.000 1.179 51 R HN 1.489 nan 8.270 nan 0.000 0.472 52 G N 0.393 109.184 108.800 -0.016 0.000 2.321 52 G HA2 0.154 4.116 3.960 0.004 0.000 0.296 52 G HA3 0.154 4.116 3.960 0.004 0.000 0.296 52 G C -1.359 173.532 174.900 -0.017 0.000 1.287 52 G CA -0.707 44.384 45.100 -0.015 0.000 0.846 52 G HN 0.254 nan 8.290 nan 0.000 0.508 53 E N 0.070 120.261 120.200 -0.016 0.000 2.392 53 E HA 0.286 4.638 4.350 0.004 0.000 0.259 53 E C 1.438 178.027 176.600 -0.019 0.000 1.108 53 E CA 0.169 56.559 56.400 -0.016 0.000 0.916 53 E CB 0.943 30.635 29.700 -0.014 0.000 0.989 53 E HN 0.434 nan 8.360 nan 0.000 0.432 54 T N 1.740 116.281 114.554 -0.021 0.000 2.635 54 T HA -0.189 4.164 4.350 0.004 0.000 0.267 54 T C 1.702 176.387 174.700 -0.024 0.000 1.040 54 T CA 1.773 63.857 62.100 -0.025 0.000 1.156 54 T CB -0.440 68.413 68.868 -0.024 0.000 0.863 54 T HN 0.724 nan 8.240 nan 0.000 0.430 55 G N 1.154 109.943 108.800 -0.020 0.000 2.446 55 G HA2 -0.098 3.865 3.960 0.004 0.000 0.217 55 G HA3 -0.098 3.865 3.960 0.004 0.000 0.217 55 G C 1.860 176.749 174.900 -0.017 0.000 1.168 55 G CA 1.069 46.158 45.100 -0.018 0.000 0.771 55 G HN 0.618 nan 8.290 nan 0.000 0.551 56 A N -0.020 122.790 122.820 -0.016 0.000 1.902 56 A HA 0.058 4.381 4.320 0.004 0.000 0.217 56 A C 2.611 180.185 177.584 -0.018 0.000 1.181 56 A CA 1.942 53.970 52.037 -0.015 0.000 0.623 56 A CB -0.630 18.362 19.000 -0.014 0.000 0.818 56 A HN 0.288 nan 8.150 nan 0.000 0.443 57 V N 0.907 120.808 119.914 -0.022 0.000 2.427 57 V HA -0.231 3.892 4.120 0.004 0.000 0.248 57 V C 2.279 178.355 176.094 -0.030 0.000 1.051 57 V CA 1.946 64.231 62.300 -0.026 0.000 1.048 57 V CB -0.988 30.816 31.823 -0.032 0.000 0.666 57 V HN 0.540 nan 8.190 nan 0.000 0.456 58 N N 0.980 119.662 118.700 -0.031 0.000 2.043 58 N HA -0.170 4.572 4.740 0.004 0.000 0.193 58 N C 1.935 177.432 175.510 -0.022 0.000 1.037 58 N CA 1.907 54.938 53.050 -0.031 0.000 0.851 58 N CB -0.604 37.867 38.487 -0.028 0.000 1.027 58 N HN 0.490 nan 8.380 nan 0.000 0.422 59 A N 0.923 123.732 122.820 -0.018 0.000 1.902 59 A HA 0.029 4.351 4.320 0.004 0.000 0.217 59 A C 2.388 179.965 177.584 -0.012 0.000 1.181 59 A CA 2.061 54.090 52.037 -0.013 0.000 0.623 59 A CB -0.889 18.104 19.000 -0.011 0.000 0.818 59 A HN 0.341 nan 8.150 nan 0.000 0.443 60 A N -0.650 122.162 122.820 -0.013 0.000 1.877 60 A HA -0.010 4.312 4.320 0.004 0.000 0.216 60 A C 2.227 179.804 177.584 -0.011 0.000 1.186 60 A CA 1.840 53.870 52.037 -0.012 0.000 0.620 60 A CB -0.967 18.025 19.000 -0.013 0.000 0.822 60 A HN 0.408 nan 8.150 nan 0.000 0.443 61 V N -0.174 119.731 119.914 -0.014 0.000 2.427 61 V HA -0.229 3.893 4.120 0.004 0.000 0.248 61 V C 2.626 178.716 176.094 -0.007 0.000 1.051 61 V CA 2.125 64.418 62.300 -0.011 0.000 1.048 61 V CB -0.809 31.003 31.823 -0.019 0.000 0.666 61 V HN 0.505 nan 8.190 nan 0.000 0.456 62 R N 0.072 120.567 120.500 -0.009 0.000 2.081 62 R HA -0.112 4.231 4.340 0.004 0.000 0.235 62 R C 2.443 178.742 176.300 -0.002 0.000 1.131 62 R CA 1.537 57.634 56.100 -0.005 0.000 0.960 62 R CB -0.561 29.735 30.300 -0.007 0.000 0.856 62 R HN 0.529 nan 8.270 nan 0.000 0.436 63 A N 0.401 123.219 122.820 -0.003 0.000 1.898 63 A HA -0.060 4.263 4.320 0.004 0.000 0.216 63 A C 2.340 179.924 177.584 -0.000 0.000 1.181 63 A CA 1.696 53.732 52.037 -0.002 0.000 0.620 63 A CB -1.019 17.979 19.000 -0.003 0.000 0.819 63 A HN 0.478 nan 8.150 nan 0.000 0.442 64 G N -0.567 108.233 108.800 -0.001 0.000 2.408 64 G HA2 0.052 4.015 3.960 0.004 0.000 0.217 64 G HA3 0.052 4.015 3.960 0.004 0.000 0.217 64 G C 1.732 176.634 174.900 0.004 0.000 1.150 64 G CA 1.357 46.458 45.100 0.000 0.000 0.776 64 G HN 0.749 nan 8.290 nan 0.000 0.542 65 A N 1.396 124.219 122.820 0.005 0.000 1.858 65 A HA -0.083 4.240 4.320 0.004 0.000 0.216 65 A C 2.097 179.687 177.584 0.009 0.000 1.190 65 A CA 2.172 54.215 52.037 0.009 0.000 0.617 65 A CB -0.565 18.442 19.000 0.011 0.000 0.827 65 A HN 0.272 nan 8.150 nan 0.000 0.443 66 D N 0.010 120.414 120.400 0.007 0.000 2.123 66 D HA -0.084 4.558 4.640 0.004 0.000 0.196 66 D C 2.152 178.456 176.300 0.006 0.000 0.992 66 D CA 1.676 55.679 54.000 0.006 0.000 0.833 66 D CB -0.373 40.429 40.800 0.004 0.000 0.954 66 D HN 0.453 nan 8.370 nan 0.000 0.455 67 A N 0.366 123.190 122.820 0.006 0.000 1.874 67 A HA -0.114 4.209 4.320 0.004 0.000 0.214 67 A C 2.454 180.043 177.584 0.008 0.000 1.189 67 A CA 1.474 53.515 52.037 0.006 0.000 0.615 67 A CB -0.790 18.213 19.000 0.004 0.000 0.830 67 A HN 0.505 nan 8.150 nan 0.000 0.443 68 C N -1.085 118.220 119.300 0.009 0.000 2.514 68 C HA 0.203 4.666 4.460 0.004 0.000 0.271 68 C C 2.163 177.162 174.990 0.015 0.000 1.399 68 C CA 0.728 59.753 59.018 0.012 0.000 1.765 68 C CB -1.250 26.498 27.740 0.013 0.000 1.893 68 C HN 0.669 nan 8.230 nan 0.000 0.531 69 E N 1.785 121.994 120.200 0.014 0.000 2.147 69 E HA -0.250 4.102 4.350 0.004 0.000 0.199 69 E C 2.159 178.767 176.600 0.014 0.000 1.005 69 E CA 1.682 58.091 56.400 0.015 0.000 0.810 69 E CB -0.025 29.683 29.700 0.013 0.000 0.736 69 E HN 0.839 nan 8.360 nan 0.000 0.460 70 R N -0.387 120.120 120.500 0.012 0.000 2.388 70 R HA 0.202 4.544 4.340 0.004 0.000 0.247 70 R C -0.320 175.987 176.300 0.011 0.000 0.931 70 R CA -0.172 55.934 56.100 0.011 0.000 1.082 70 R CB 0.558 30.863 30.300 0.009 0.000 1.135 70 R HN -0.100 nan 8.270 nan 0.000 0.525 71 V N 1.387 121.309 119.914 0.013 0.000 2.417 71 V HA 0.491 4.613 4.120 0.004 0.000 0.291 71 V C 1.015 177.118 176.094 0.016 0.000 1.024 71 V CA 0.117 62.425 62.300 0.014 0.000 0.861 71 V CB 1.107 32.938 31.823 0.014 0.000 0.985 71 V HN 0.632 nan 8.190 nan 0.000 0.436 72 G N 4.834 113.643 108.800 0.014 0.000 2.614 72 G HA2 -0.289 3.674 3.960 0.004 0.000 0.303 72 G HA3 -0.289 3.674 3.960 0.004 0.000 0.303 72 G C 0.402 175.310 174.900 0.014 0.000 1.270 72 G CA 0.638 45.747 45.100 0.015 0.000 0.988 72 G HN 0.672 nan 8.290 nan 0.000 0.551 73 D N 2.641 123.050 120.400 0.015 0.000 2.363 73 D HA 0.398 5.040 4.640 0.004 0.000 0.226 73 D C 1.632 177.944 176.300 0.021 0.000 1.020 73 D CA 2.306 56.313 54.000 0.013 0.000 0.892 73 D CB -0.279 40.523 40.800 0.004 0.000 0.900 73 D HN 1.574 nan 8.370 nan 0.000 0.531 74 G N 0.414 109.229 108.800 0.025 0.000 2.584 74 G HA2 -0.253 3.710 3.960 0.004 0.000 0.229 74 G HA3 -0.253 3.710 3.960 0.004 0.000 0.229 74 G C -0.717 174.206 174.900 0.039 0.000 1.320 74 G CA -0.298 44.819 45.100 0.028 0.000 0.891 74 G HN 0.297 nan 8.290 nan 0.000 0.573 75 L N -0.082 121.163 121.223 0.037 0.000 2.307 75 L HA 0.740 5.083 4.340 0.004 0.000 0.282 75 L C 1.083 177.985 176.870 0.053 0.000 1.051 75 L CA 0.219 55.083 54.840 0.041 0.000 0.804 75 L CB 1.846 43.922 42.059 0.029 0.000 1.197 75 L HN 0.703 nan 8.230 nan 0.000 0.431 76 V N 3.682 123.634 119.914 0.063 0.000 2.743 76 V HA 0.573 4.695 4.120 0.004 0.000 0.237 76 V C 0.562 176.671 176.094 0.024 0.000 1.113 76 V CA 0.739 63.081 62.300 0.070 0.000 1.141 76 V CB 0.183 32.082 31.823 0.126 0.000 0.873 76 V HN 0.874 nan 8.190 nan 0.000 0.486 77 A N -0.507 122.319 122.820 0.009 0.000 2.549 77 A HA 0.899 5.222 4.320 0.004 0.000 0.297 77 A C -1.030 176.567 177.584 0.022 0.000 1.061 77 A CA 0.075 52.111 52.037 -0.001 0.000 0.690 77 A CB 1.786 20.758 19.000 -0.047 0.000 1.287 77 A HN 0.721 nan 8.150 nan 0.000 0.402 78 A N 1.404 124.253 122.820 0.047 0.000 2.414 78 A HA 0.748 5.070 4.320 0.004 0.000 0.286 78 A C -1.126 176.530 177.584 0.120 0.000 1.073 78 A CA -0.222 51.851 52.037 0.059 0.000 0.727 78 A CB 0.812 19.833 19.000 0.035 0.000 1.215 78 A HN 1.535 nan 8.150 nan 0.000 0.430 79 H N 0.924 119.983 119.070 -0.019 0.000 2.996 79 H HA 0.752 5.310 4.556 0.003 0.000 0.368 79 H C -1.646 173.673 175.328 -0.016 0.000 1.185 79 H CA -0.485 55.553 56.048 -0.018 0.000 1.160 79 H CB 1.274 31.022 29.762 -0.023 0.000 1.820 79 H HN 0.564 nan 8.280 nan 0.000 0.547 80 I N 4.927 125.157 120.570 -0.566 0.000 2.509 80 I HA 0.372 4.544 4.170 0.004 0.000 0.293 80 I C -0.616 175.230 176.117 -0.452 0.000 1.020 80 I CA -0.629 60.459 61.300 -0.354 0.000 1.088 80 I CB 2.003 39.876 38.000 -0.212 0.000 1.267 80 I HN 0.433 nan 8.210 nan 0.000 0.430 81 I N 4.823 125.274 120.570 -0.198 0.000 2.411 81 I HA 0.353 4.525 4.170 0.004 0.000 0.284 81 I C 0.962 177.041 176.117 -0.063 0.000 1.012 81 I CA -0.291 60.947 61.300 -0.105 0.000 1.119 81 I CB 1.982 39.977 38.000 -0.008 0.000 1.261 81 I HN 0.740 nan 8.210 nan 0.000 0.448 82 A N 5.912 128.697 122.820 -0.058 0.000 2.015 82 A HA 0.039 4.361 4.320 0.004 0.000 0.219 82 A C 1.314 178.883 177.584 -0.026 0.000 1.163 82 A CA 1.119 53.131 52.037 -0.041 0.000 0.646 82 A CB 0.043 19.020 19.000 -0.039 0.000 0.806 82 A HN 0.711 nan 8.150 nan 0.000 0.448 83 R N 0.140 120.630 120.500 -0.016 0.000 2.713 83 R HA 0.387 4.729 4.340 0.004 0.000 0.282 83 R C -0.901 175.400 176.300 0.003 0.000 1.472 83 R CA -0.295 55.797 56.100 -0.012 0.000 1.060 83 R CB 1.290 31.581 30.300 -0.016 0.000 1.237 83 R HN 0.236 nan 8.270 nan 0.000 0.484 84 V N 0.303 120.222 119.914 0.008 0.000 2.963 84 V HA 0.196 4.318 4.120 0.004 0.000 0.306 84 V C 0.765 176.884 176.094 0.041 0.000 1.077 84 V CA -0.489 61.834 62.300 0.038 0.000 1.124 84 V CB 0.710 32.557 31.823 0.040 0.000 0.987 84 V HN 0.653 nan 8.190 nan 0.000 0.487 85 H N 2.704 121.776 119.070 0.003 0.000 2.871 85 H HA 0.036 4.594 4.556 0.003 0.000 0.355 85 H C 1.639 176.968 175.328 0.001 0.000 1.092 85 H CA 0.860 56.909 56.048 0.002 0.000 1.420 85 H CB 1.633 31.397 29.762 0.003 0.000 1.400 85 H HN 1.102 nan 8.280 nan 0.000 0.604 86 S N 3.355 118.833 115.700 -0.369 0.000 2.402 86 S HA -0.168 4.305 4.470 0.004 0.000 0.233 86 S C 1.502 176.147 174.600 0.076 0.000 1.030 86 S CA 1.218 59.344 58.200 -0.123 0.000 1.003 86 S CB -0.019 63.078 63.200 -0.172 0.000 0.813 86 S HN 0.682 nan 8.310 nan 0.000 0.477 87 E N 1.069 121.468 120.200 0.333 0.000 2.118 87 E HA -0.069 4.283 4.350 0.004 0.000 0.195 87 E C 2.241 178.910 176.600 0.115 0.000 0.992 87 E CA 1.198 57.724 56.400 0.211 0.000 0.804 87 E CB -0.547 29.260 29.700 0.179 0.000 0.741 87 E HN 0.548 nan 8.360 nan 0.000 0.458 88 V N 1.932 121.920 119.914 0.124 0.000 2.667 88 V HA -0.163 3.959 4.120 0.004 0.000 0.252 88 V C 2.139 178.259 176.094 0.043 0.000 1.065 88 V CA 1.152 63.493 62.300 0.068 0.000 1.083 88 V CB -0.391 31.475 31.823 0.071 0.000 0.692 88 V HN 0.153 nan 8.190 nan 0.000 0.468 89 E N 0.785 121.008 120.200 0.038 0.000 2.171 89 E HA -0.231 4.121 4.350 0.004 0.000 0.197 89 E C 1.884 178.495 176.600 0.018 0.000 0.997 89 E CA 1.181 57.592 56.400 0.019 0.000 0.810 89 E CB -0.441 29.264 29.700 0.008 0.000 0.738 89 E HN 0.613 nan 8.360 nan 0.000 0.467 90 N N 0.965 119.680 118.700 0.025 0.000 2.443 90 N HA -0.111 4.631 4.740 0.004 0.000 0.184 90 N C 1.925 177.445 175.510 0.016 0.000 1.037 90 N CA 0.812 53.874 53.050 0.020 0.000 0.896 90 N CB -0.108 38.393 38.487 0.023 0.000 0.959 90 N HN 0.455 nan 8.380 nan 0.000 0.442 91 I N -3.191 117.389 120.570 0.016 0.000 4.018 91 I HA 0.256 4.428 4.170 0.004 0.000 0.337 91 I C -0.251 175.871 176.117 0.009 0.000 1.327 91 I CA -0.123 61.184 61.300 0.012 0.000 1.100 91 I CB 0.123 38.130 38.000 0.010 0.000 1.025 91 I HN -0.211 nan 8.210 nan 0.000 0.396 92 L N 4.315 125.543 121.223 0.009 0.000 2.289 92 L HA 0.527 4.869 4.340 0.004 0.000 0.285 92 L C -2.058 174.814 176.870 0.003 0.000 1.049 92 L CA -1.868 52.974 54.840 0.005 0.000 0.804 92 L CB 0.933 42.995 42.059 0.005 0.000 1.195 92 L HN -0.008 nan 8.230 nan 0.000 0.428 93 P HA 0.139 nan 4.420 nan 0.000 0.271 93 P C -0.514 176.785 177.300 -0.002 0.000 1.218 93 P CA -0.342 62.758 63.100 -0.001 0.000 0.780 93 P CB 1.273 32.970 31.700 -0.004 0.000 0.901 94 K N 0.858 121.258 120.400 0.000 0.000 2.242 94 K HA 0.321 4.643 4.320 0.004 0.000 0.200 94 K C 0.753 177.352 176.600 -0.002 0.000 1.050 94 K CA 0.523 56.809 56.287 -0.001 0.000 0.981 94 K CB 0.353 32.853 32.500 0.001 0.000 0.795 94 K HN 0.561 nan 8.250 nan 0.000 0.477 95 A N 1.836 124.656 122.820 -0.000 0.000 2.486 95 A HA 0.547 4.869 4.320 0.004 0.000 0.300 95 A C -2.825 174.759 177.584 0.000 0.000 1.048 95 A CA -1.531 50.506 52.037 0.000 0.000 0.696 95 A CB 1.096 20.098 19.000 0.003 0.000 1.278 95 A HN -0.148 nan 8.150 nan 0.000 0.405 96 P HA 0.505 nan 4.420 nan 0.000 0.278 96 P C -1.193 176.112 177.300 0.010 0.000 1.258 96 P CA -0.348 62.751 63.100 -0.002 0.000 0.811 96 P CB 0.750 32.445 31.700 -0.008 0.000 1.063 97 Q N 0.283 120.095 119.800 0.019 0.000 2.375 97 Q HA 0.851 5.193 4.340 0.004 0.000 0.271 97 Q C -1.476 174.554 176.000 0.050 0.000 1.074 97 Q CA -1.128 54.695 55.803 0.033 0.000 0.808 97 Q CB 2.405 31.166 28.738 0.038 0.000 1.327 97 Q HN 0.541 nan 8.270 nan 0.000 0.441 98 A N 0.000 122.850 122.820 0.049 0.000 2.254 98 A HA 0.000 4.322 4.320 0.004 0.000 0.244 98 A CA 0.000 nan 52.037 nan 0.000 0.836 98 A CB 0.000 19.002 19.000 0.004 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486