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 2coq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVDQTPRIA TKETGESLTI NcVLRDTAcA LDSTNWYRTK LGSTKEQTIS DATA SEQUENCE IGGRYSETVD EGSNSASLTI RDLRVEDSGT YKcKAYRRcA FNTGVGYKEG DATA SEQUENCE AGTVLTVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 R N -0.269 120.223 120.500 -0.013 0.000 2.764 2 R HA 0.502 4.843 4.340 0.002 0.000 0.250 2 R C -2.249 174.044 176.300 -0.012 0.000 1.122 2 R CA -0.267 55.825 56.100 -0.013 0.000 1.022 2 R CB 1.746 32.041 30.300 -0.007 0.000 1.266 2 R HN 0.128 nan 8.270 nan 0.000 0.454 3 V N 3.788 123.693 119.914 -0.015 0.000 2.370 3 V HA 0.293 4.414 4.120 0.002 0.000 0.279 3 V C -0.634 175.462 176.094 0.004 0.000 1.029 3 V CA -0.577 61.716 62.300 -0.012 0.000 0.870 3 V CB 1.568 33.372 31.823 -0.030 0.000 0.984 3 V HN 0.643 nan 8.190 nan 0.000 0.451 4 D N 4.346 124.755 120.400 0.014 0.000 2.313 4 D HA 0.284 4.925 4.640 0.002 0.000 0.239 4 D C -0.119 176.208 176.300 0.044 0.000 1.142 4 D CA 0.115 54.131 54.000 0.026 0.000 0.847 4 D CB 1.498 42.314 40.800 0.026 0.000 1.082 4 D HN 0.548 nan 8.370 nan 0.000 0.480 5 Q N 1.436 121.268 119.800 0.054 0.000 2.293 5 Q HA 0.501 4.842 4.340 0.002 0.000 0.261 5 Q C -1.002 175.048 176.000 0.084 0.000 0.960 5 Q CA -0.516 55.340 55.803 0.087 0.000 0.882 5 Q CB 1.566 30.366 28.738 0.103 0.000 1.275 5 Q HN 0.393 nan 8.270 nan 0.000 0.445 6 T N 3.917 118.527 114.554 0.092 0.000 2.909 6 T HA 0.637 4.988 4.350 0.002 0.000 0.299 6 T C -2.761 171.978 174.700 0.066 0.000 1.073 6 T CA -1.915 60.227 62.100 0.070 0.000 0.999 6 T CB 1.601 70.499 68.868 0.051 0.000 1.098 6 T HN 0.443 nan 8.240 nan 0.000 0.477 7 P HA 0.387 nan 4.420 nan 0.000 0.276 7 P C 0.175 177.508 177.300 0.055 0.000 1.252 7 P CA -0.467 62.657 63.100 0.041 0.000 0.802 7 P CB 1.142 32.857 31.700 0.025 0.000 1.035 8 R N 1.711 122.241 120.500 0.049 0.000 2.093 8 R HA 0.090 4.431 4.340 0.002 0.000 0.224 8 R C 0.933 177.268 176.300 0.058 0.000 1.101 8 R CA 1.285 57.419 56.100 0.055 0.000 0.979 8 R CB -0.513 29.812 30.300 0.043 0.000 0.877 8 R HN 0.609 nan 8.270 nan 0.000 0.441 9 I N -2.633 117.965 120.570 0.046 0.000 2.828 9 I HA 0.766 4.937 4.170 0.002 0.000 0.302 9 I C -1.608 174.530 176.117 0.035 0.000 1.101 9 I CA -1.152 60.175 61.300 0.046 0.000 1.031 9 I CB 2.190 40.212 38.000 0.038 0.000 1.231 9 I HN 0.068 nan 8.210 nan 0.000 0.427 10 A N 3.346 126.187 122.820 0.035 0.000 2.488 10 A HA 0.761 5.082 4.320 0.002 0.000 0.298 10 A C -0.593 177.003 177.584 0.020 0.000 1.044 10 A CA -0.391 51.657 52.037 0.018 0.000 0.693 10 A CB 1.540 20.542 19.000 0.003 0.000 1.272 10 A HN 0.943 nan 8.150 nan 0.000 0.402 11 T N 0.098 114.658 114.554 0.010 0.000 2.892 11 T HA 0.689 5.040 4.350 0.002 0.000 0.311 11 T C -0.566 174.133 174.700 -0.001 0.000 1.033 11 T CA -0.691 61.415 62.100 0.010 0.000 0.991 11 T CB 0.826 69.701 68.868 0.011 0.000 0.981 11 T HN 0.419 nan 8.240 nan 0.000 0.457 12 K N 2.134 122.531 120.400 -0.004 0.000 2.139 12 K HA 0.618 4.939 4.320 0.002 0.000 0.243 12 K C 0.091 176.685 176.600 -0.010 0.000 0.983 12 K CA -0.896 55.382 56.287 -0.015 0.000 0.890 12 K CB 1.128 33.611 32.500 -0.029 0.000 1.090 12 K HN 0.714 nan 8.250 nan 0.000 0.445 13 E N 0.055 120.246 120.200 -0.015 0.000 2.214 13 E HA 0.224 4.575 4.350 0.002 0.000 0.274 13 E C -0.620 175.969 176.600 -0.019 0.000 0.977 13 E CA -0.806 55.587 56.400 -0.013 0.000 0.827 13 E CB 1.022 30.714 29.700 -0.013 0.000 1.130 13 E HN 0.645 nan 8.360 nan 0.000 0.394 14 T N -0.502 114.043 114.554 -0.014 0.000 2.946 14 T HA 0.220 4.571 4.350 0.002 0.000 0.312 14 T C 1.182 175.866 174.700 -0.027 0.000 1.066 14 T CA 0.206 62.295 62.100 -0.019 0.000 1.138 14 T CB 0.549 69.409 68.868 -0.012 0.000 1.014 14 T HN 0.824 nan 8.240 nan 0.000 0.544 15 G N 1.844 110.622 108.800 -0.037 0.000 2.225 15 G HA2 -0.229 3.732 3.960 0.002 0.000 0.254 15 G HA3 -0.229 3.732 3.960 0.002 0.000 0.254 15 G C 0.016 174.885 174.900 -0.052 0.000 0.988 15 G CA 0.302 45.377 45.100 -0.043 0.000 0.625 15 G HN 0.936 nan 8.290 nan 0.000 0.527 16 E N 0.430 120.599 120.200 -0.051 0.000 2.405 16 E HA 0.556 4.907 4.350 0.002 0.000 0.253 16 E C 0.052 176.603 176.600 -0.082 0.000 1.257 16 E CA 0.203 56.569 56.400 -0.058 0.000 0.960 16 E CB 0.597 30.268 29.700 -0.048 0.000 1.077 16 E HN 0.250 nan 8.360 nan 0.000 0.512 17 S N 0.336 115.984 115.700 -0.087 0.000 2.578 17 S HA 0.503 4.974 4.470 0.002 0.000 0.301 17 S C -0.987 173.544 174.600 -0.115 0.000 1.091 17 S CA -0.726 57.406 58.200 -0.114 0.000 1.032 17 S CB 1.175 64.311 63.200 -0.106 0.000 1.064 17 S HN 0.325 nan 8.310 nan 0.000 0.508 18 L N 1.895 123.027 121.223 -0.152 0.000 2.365 18 L HA 0.698 5.039 4.340 0.002 0.000 0.273 18 L C -0.790 175.977 176.870 -0.172 0.000 1.000 18 L CA 0.157 54.906 54.840 -0.151 0.000 0.819 18 L CB 2.088 44.039 42.059 -0.180 0.000 1.284 18 L HN 0.614 nan 8.230 nan 0.000 0.418 19 T N 6.019 120.494 114.554 -0.132 0.000 2.792 19 T HA 0.620 4.971 4.350 0.002 0.000 0.280 19 T C -0.405 174.235 174.700 -0.100 0.000 0.990 19 T CA -0.087 61.932 62.100 -0.134 0.000 0.960 19 T CB 0.726 69.538 68.868 -0.094 0.000 0.939 19 T HN 0.418 nan 8.240 nan 0.000 0.439 20 I N 3.737 124.232 120.570 -0.125 0.000 2.378 20 I HA 0.373 4.544 4.170 0.002 0.000 0.291 20 I C -0.136 176.033 176.117 0.087 0.000 0.992 20 I CA -0.810 60.487 61.300 -0.004 0.000 1.154 20 I CB 1.494 39.521 38.000 0.044 0.000 1.315 20 I HN 0.560 nan 8.210 nan 0.000 0.448 21 N N 5.229 124.013 118.700 0.139 0.000 2.408 21 N HA 0.453 5.194 4.740 0.002 0.000 0.280 21 N C -1.377 174.259 175.510 0.211 0.000 1.002 21 N CA -0.516 52.638 53.050 0.173 0.000 0.907 21 N CB 1.566 40.110 38.487 0.095 0.000 1.161 21 N HN 0.443 nan 8.380 nan 0.000 0.488 22 c N 2.711 121.460 118.600 0.249 0.000 2.291 22 c HA 0.384 4.955 4.570 0.002 0.000 0.322 22 c C 0.220 174.358 174.090 0.080 0.000 1.205 22 c CA -0.978 55.429 56.329 0.131 0.000 1.495 22 c CB -0.688 41.841 42.510 0.033 0.000 2.127 22 c HN 0.552 nan 8.230 nan 0.000 0.452 23 V N 3.392 123.339 119.914 0.056 0.000 2.432 23 V HA 0.562 4.683 4.120 0.002 0.000 0.275 23 V C -0.305 175.800 176.094 0.017 0.000 1.043 23 V CA -0.495 61.828 62.300 0.038 0.000 0.925 23 V CB 1.184 33.029 31.823 0.036 0.000 0.985 23 V HN 0.645 nan 8.190 nan 0.000 0.466 24 L N 6.625 127.854 121.223 0.011 0.000 2.302 24 L HA 0.526 4.867 4.340 0.002 0.000 0.285 24 L C 0.417 177.288 176.870 0.003 0.000 1.090 24 L CA -0.104 54.735 54.840 -0.001 0.000 0.866 24 L CB 0.129 42.184 42.059 -0.007 0.000 1.244 24 L HN 0.654 nan 8.230 nan 0.000 0.435 25 R N 3.712 124.214 120.500 0.003 0.000 2.248 25 R HA 0.365 4.706 4.340 0.002 0.000 0.337 25 R C -0.923 175.379 176.300 0.003 0.000 1.106 25 R CA -0.200 55.903 56.100 0.005 0.000 0.959 25 R CB 0.047 30.352 30.300 0.007 0.000 1.075 25 R HN 0.579 nan 8.270 nan 0.000 0.480 26 D N 1.045 121.447 120.400 0.003 0.000 2.688 26 D HA 0.013 4.654 4.640 0.002 0.000 0.210 26 D C 0.727 177.029 176.300 0.004 0.000 1.333 26 D CA -0.303 53.700 54.000 0.004 0.000 0.920 26 D CB 1.310 42.109 40.800 -0.000 0.000 1.554 26 D HN 0.395 nan 8.370 nan 0.000 0.579 27 T N 0.357 114.916 114.554 0.008 0.000 3.072 27 T HA 0.152 4.503 4.350 0.002 0.000 0.266 27 T C 1.443 176.146 174.700 0.006 0.000 1.127 27 T CA 0.893 62.998 62.100 0.008 0.000 1.107 27 T CB 0.290 69.164 68.868 0.011 0.000 0.910 27 T HN 0.280 nan 8.240 nan 0.000 0.513 28 A N -0.054 122.770 122.820 0.007 0.000 2.014 28 A HA 0.471 4.792 4.320 0.002 0.000 0.210 28 A C 1.134 178.693 177.584 -0.042 0.000 1.188 28 A CA -0.065 51.972 52.037 0.000 0.000 0.731 28 A CB 0.022 19.044 19.000 0.037 0.000 0.858 28 A HN 0.609 nan 8.150 nan 0.000 0.464 29 c N -0.626 117.949 118.600 -0.042 0.000 2.634 29 c HA 0.797 5.368 4.570 0.002 0.000 0.313 29 c C 0.475 174.539 174.090 -0.042 0.000 1.198 29 c CA -0.993 55.294 56.329 -0.071 0.000 1.605 29 c CB 1.089 43.547 42.510 -0.087 0.000 2.196 29 c HN 0.580 nan 8.230 nan 0.000 0.486 30 A N 1.668 124.461 122.820 -0.046 0.000 2.301 30 A HA 0.608 4.929 4.320 0.002 0.000 0.298 30 A C -0.409 177.171 177.584 -0.006 0.000 1.185 30 A CA -0.332 51.692 52.037 -0.021 0.000 0.830 30 A CB 0.262 19.249 19.000 -0.021 0.000 1.112 30 A HN 1.027 nan 8.150 nan 0.000 0.508 31 L N 2.382 123.609 121.223 0.007 0.000 2.600 31 L HA 0.123 4.464 4.340 0.002 0.000 0.278 31 L C 0.579 177.471 176.870 0.037 0.000 1.139 31 L CA 0.628 55.480 54.840 0.022 0.000 0.933 31 L CB -0.283 41.788 42.059 0.020 0.000 1.266 31 L HN 0.817 nan 8.230 nan 0.000 0.471 32 D N 1.467 121.900 120.400 0.055 0.000 2.120 32 D HA 0.051 4.692 4.640 0.002 0.000 0.202 32 D C 0.076 176.417 176.300 0.069 0.000 0.972 32 D CA 0.976 55.008 54.000 0.053 0.000 0.837 32 D CB 0.547 41.374 40.800 0.046 0.000 0.989 32 D HN 0.602 nan 8.370 nan 0.000 0.469 33 S N -2.054 113.722 115.700 0.126 0.000 2.651 33 S HA 0.710 5.181 4.470 0.002 0.000 0.279 33 S C -1.050 173.681 174.600 0.218 0.000 1.148 33 S CA -0.770 57.512 58.200 0.137 0.000 0.837 33 S CB 2.208 65.438 63.200 0.050 0.000 1.138 33 S HN 0.018 nan 8.310 nan 0.000 0.478 34 T N 2.161 116.805 114.554 0.149 0.000 2.916 34 T HA 0.569 4.920 4.350 0.002 0.000 0.305 34 T C -1.188 173.500 174.700 -0.019 0.000 1.119 34 T CA -0.867 61.231 62.100 -0.004 0.000 1.008 34 T CB 1.333 70.067 68.868 -0.224 0.000 1.129 34 T HN 0.453 nan 8.240 nan 0.000 0.480 35 N N 0.216 118.848 118.700 -0.114 0.000 2.328 35 N HA 0.604 5.345 4.740 0.002 0.000 0.299 35 N C -1.595 173.597 175.510 -0.529 0.000 1.179 35 N CA -0.645 52.274 53.050 -0.218 0.000 0.793 35 N CB 1.769 40.185 38.487 -0.117 0.000 1.366 35 N HN 0.586 nan 8.380 nan 0.000 0.493 36 W N 0.644 121.712 121.300 -0.386 0.000 2.785 36 W HA 0.480 5.141 4.660 0.002 0.000 0.333 36 W C -0.897 175.302 176.519 -0.535 0.000 1.062 36 W CA -0.497 56.693 57.345 -0.258 0.000 1.233 36 W CB 0.969 30.387 29.460 -0.069 0.000 1.413 36 W HN 0.334 nan 8.180 nan 0.000 0.489 37 Y N 1.678 122.121 120.300 0.239 0.000 2.462 37 Y HA 0.561 5.111 4.550 0.001 0.000 0.346 37 Y C -0.019 175.907 175.900 0.043 0.000 0.976 37 Y CA -1.507 56.650 58.100 0.094 0.000 1.044 37 Y CB 2.188 40.661 38.460 0.021 0.000 1.230 37 Y HN 0.289 nan 8.280 nan 0.000 0.455 38 R N 1.197 121.718 120.500 0.034 0.000 2.534 38 R HA 0.633 4.974 4.340 0.002 0.000 0.301 38 R C -1.511 174.677 176.300 -0.187 0.000 0.961 38 R CA -0.459 55.455 56.100 -0.310 0.000 0.871 38 R CB 1.387 31.462 30.300 -0.375 0.000 1.170 38 R HN 0.748 nan 8.270 nan 0.000 0.446 39 T N 4.756 119.171 114.554 -0.231 0.000 2.788 39 T HA 0.260 4.611 4.350 0.002 0.000 0.296 39 T C -0.513 174.097 174.700 -0.150 0.000 1.009 39 T CA -0.652 61.371 62.100 -0.127 0.000 0.949 39 T CB 0.989 69.817 68.868 -0.066 0.000 0.946 39 T HN 0.428 nan 8.240 nan 0.000 0.453 40 K N 2.164 122.504 120.400 -0.101 0.000 2.485 40 K HA 0.130 4.451 4.320 0.002 0.000 0.277 40 K C 0.084 176.667 176.600 -0.030 0.000 0.990 40 K CA -0.629 55.623 56.287 -0.059 0.000 0.994 40 K CB 0.447 32.934 32.500 -0.023 0.000 0.906 40 K HN 0.326 nan 8.250 nan 0.000 0.488 41 L N 2.211 123.430 121.223 -0.006 0.000 2.513 41 L HA 0.007 4.348 4.340 0.002 0.000 0.272 41 L C 1.293 178.167 176.870 0.007 0.000 1.187 41 L CA 1.853 56.698 54.840 0.008 0.000 0.895 41 L CB 0.170 42.245 42.059 0.027 0.000 1.147 41 L HN 0.984 nan 8.230 nan 0.000 0.483 42 G N 1.970 110.773 108.800 0.005 0.000 2.241 42 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 42 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 42 G C 0.508 175.409 174.900 0.001 0.000 0.998 42 G CA 0.285 45.387 45.100 0.005 0.000 0.621 42 G HN 0.857 nan 8.290 nan 0.000 0.519 43 S N -0.862 114.836 115.700 -0.004 0.000 2.693 43 S HA 0.697 5.168 4.470 0.002 0.000 0.276 43 S C 1.220 175.815 174.600 -0.009 0.000 1.192 43 S CA 0.911 59.108 58.200 -0.006 0.000 0.994 43 S CB 1.515 64.709 63.200 -0.009 0.000 1.012 43 S HN 0.428 nan 8.310 nan 0.000 0.550 44 T N 1.140 115.689 114.554 -0.008 0.000 3.043 44 T HA 0.256 4.607 4.350 0.002 0.000 0.272 44 T C 0.115 174.808 174.700 -0.011 0.000 0.990 44 T CA -0.239 61.855 62.100 -0.009 0.000 0.897 44 T CB 0.023 68.888 68.868 -0.007 0.000 1.111 44 T HN 0.467 nan 8.240 nan 0.000 0.529 45 K N 2.954 123.348 120.400 -0.010 0.000 2.316 45 K HA 0.186 4.507 4.320 0.002 0.000 0.289 45 K C -0.214 176.381 176.600 -0.008 0.000 1.070 45 K CA -0.118 56.165 56.287 -0.007 0.000 0.928 45 K CB 0.598 33.096 32.500 -0.003 0.000 1.039 45 K HN 0.226 nan 8.250 nan 0.000 0.480 46 E N 4.354 124.554 120.200 -0.000 0.000 2.259 46 E HA 0.024 4.375 4.350 0.002 0.000 0.281 46 E C -0.922 175.713 176.600 0.059 0.000 1.027 46 E CA -0.503 55.910 56.400 0.022 0.000 0.838 46 E CB 0.795 30.497 29.700 0.003 0.000 1.066 46 E HN 0.560 nan 8.360 nan 0.000 0.401 47 Q N 2.545 122.389 119.800 0.073 0.000 2.365 47 Q HA 0.369 4.710 4.340 0.002 0.000 0.269 47 Q C -0.954 175.104 176.000 0.096 0.000 1.061 47 Q CA -0.970 54.877 55.803 0.072 0.000 0.816 47 Q CB 1.574 30.319 28.738 0.011 0.000 1.325 47 Q HN 0.307 nan 8.270 nan 0.000 0.446 48 T N 3.138 117.724 114.554 0.052 0.000 2.851 48 T HA 0.333 4.684 4.350 0.002 0.000 0.298 48 T C 0.489 175.096 174.700 -0.156 0.000 0.977 48 T CA -0.265 61.735 62.100 -0.167 0.000 1.126 48 T CB 0.096 68.866 68.868 -0.163 0.000 0.916 48 T HN 0.419 nan 8.240 nan 0.000 0.529 49 I N 2.729 123.181 120.570 -0.197 0.000 2.352 49 I HA 0.162 4.333 4.170 0.002 0.000 0.290 49 I C 0.938 176.938 176.117 -0.196 0.000 1.036 49 I CA -0.363 60.799 61.300 -0.229 0.000 1.336 49 I CB 0.980 38.815 38.000 -0.275 0.000 1.407 49 I HN 0.533 nan 8.210 nan 0.000 0.497 50 S N 7.600 123.186 115.700 -0.190 0.000 2.474 50 S HA 0.298 4.769 4.470 0.002 0.000 0.276 50 S C 0.044 174.571 174.600 -0.122 0.000 1.227 50 S CA -0.795 57.334 58.200 -0.119 0.000 1.050 50 S CB 0.081 63.232 63.200 -0.081 0.000 0.939 50 S HN 0.322 nan 8.310 nan 0.000 0.490 51 I N 5.075 125.615 120.570 -0.050 0.000 2.533 51 I HA 0.491 4.662 4.170 0.002 0.000 0.284 51 I C 1.178 177.310 176.117 0.024 0.000 1.109 51 I CA 0.747 62.045 61.300 -0.003 0.000 1.412 51 I CB -0.063 37.959 38.000 0.036 0.000 1.396 51 I HN 0.914 nan 8.210 nan 0.000 0.543 52 G N 3.058 111.899 108.800 0.069 0.000 2.350 52 G HA2 0.499 4.460 3.960 0.002 0.000 0.304 52 G HA3 0.499 4.460 3.960 0.002 0.000 0.304 52 G C -0.178 174.788 174.900 0.109 0.000 1.421 52 G CA 0.247 45.386 45.100 0.064 0.000 0.934 52 G HN 1.090 nan 8.290 nan 0.000 0.632 53 G N 0.637 109.475 108.800 0.063 0.000 2.565 53 G HA2 -0.178 3.783 3.960 0.002 0.000 0.295 53 G HA3 -0.178 3.783 3.960 0.002 0.000 0.295 53 G C 1.341 176.252 174.900 0.018 0.000 1.165 53 G CA 1.570 46.702 45.100 0.052 0.000 0.977 53 G HN 2.090 nan 8.290 nan 0.000 0.546 54 R N 0.269 120.757 120.500 -0.020 0.000 2.320 54 R HA 0.307 4.648 4.340 0.002 0.000 0.211 54 R C -0.101 176.017 176.300 -0.304 0.000 0.931 54 R CA 0.290 56.287 56.100 -0.172 0.000 1.071 54 R CB -0.050 30.100 30.300 -0.251 0.000 1.025 54 R HN 0.454 nan 8.270 nan 0.000 0.495 55 Y N 1.423 121.679 120.300 -0.075 0.000 2.331 55 Y HA 0.317 4.868 4.550 0.002 0.000 0.338 55 Y C 0.195 176.025 175.900 -0.118 0.000 0.976 55 Y CA -0.618 57.414 58.100 -0.113 0.000 1.137 55 Y CB 1.867 40.269 38.460 -0.097 0.000 1.172 55 Y HN 0.116 nan 8.280 nan 0.000 0.478 56 S N 2.024 117.704 115.700 -0.033 0.000 2.599 56 S HA 0.627 5.098 4.470 0.002 0.000 0.287 56 S C -1.190 173.338 174.600 -0.119 0.000 1.105 56 S CA -1.066 57.102 58.200 -0.053 0.000 0.899 56 S CB 2.425 65.593 63.200 -0.054 0.000 1.100 56 S HN 0.680 nan 8.310 nan 0.000 0.482 57 E N 0.658 120.822 120.200 -0.060 0.000 2.199 57 E HA 0.499 4.850 4.350 0.002 0.000 0.265 57 E C -1.301 175.310 176.600 0.019 0.000 0.882 57 E CA -0.570 55.812 56.400 -0.031 0.000 0.759 57 E CB 1.675 31.433 29.700 0.096 0.000 1.148 57 E HN 0.695 nan 8.360 nan 0.000 0.412 58 T N 3.240 117.808 114.554 0.024 0.000 2.771 58 T HA 0.350 4.701 4.350 0.002 0.000 0.281 58 T C -0.355 174.392 174.700 0.078 0.000 0.982 58 T CA -0.684 61.438 62.100 0.036 0.000 0.978 58 T CB 1.078 69.952 68.868 0.010 0.000 0.930 58 T HN 0.379 nan 8.240 nan 0.000 0.447 59 V N 0.555 120.511 119.914 0.070 0.000 2.483 59 V HA 0.735 4.856 4.120 0.002 0.000 0.295 59 V C -0.702 175.423 176.094 0.052 0.000 1.035 59 V CA -0.801 61.544 62.300 0.075 0.000 0.896 59 V CB 1.806 33.672 31.823 0.072 0.000 0.986 59 V HN 0.743 nan 8.190 nan 0.000 0.447 60 D N 2.846 123.277 120.400 0.053 0.000 2.440 60 D HA 0.238 4.879 4.640 0.002 0.000 0.252 60 D C 0.711 177.032 176.300 0.034 0.000 1.180 60 D CA -0.236 53.787 54.000 0.038 0.000 0.894 60 D CB 1.951 42.773 40.800 0.037 0.000 1.111 60 D HN 0.873 nan 8.370 nan 0.000 0.544 61 E N 2.021 122.238 120.200 0.028 0.000 2.118 61 E HA -0.150 4.201 4.350 0.002 0.000 0.195 61 E C 1.664 178.275 176.600 0.018 0.000 0.992 61 E CA 1.377 57.790 56.400 0.022 0.000 0.804 61 E CB 0.107 29.818 29.700 0.017 0.000 0.741 61 E HN 0.614 nan 8.360 nan 0.000 0.458 62 G N -0.554 108.256 108.800 0.017 0.000 2.421 62 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 62 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 62 G C 1.480 176.389 174.900 0.015 0.000 1.143 62 G CA 0.759 45.867 45.100 0.014 0.000 0.784 62 G HN 0.203 nan 8.290 nan 0.000 0.541 63 S N 0.390 116.101 115.700 0.020 0.000 2.556 63 S HA 0.115 4.586 4.470 0.002 0.000 0.216 63 S C 0.898 175.512 174.600 0.024 0.000 0.970 63 S CA -0.208 58.005 58.200 0.022 0.000 0.912 63 S CB 0.033 63.248 63.200 0.026 0.000 0.790 63 S HN 0.401 nan 8.310 nan 0.000 0.504 64 N N 2.141 120.854 118.700 0.023 0.000 2.738 64 N HA -0.149 4.592 4.740 0.002 0.000 0.249 64 N C -0.663 174.866 175.510 0.032 0.000 1.047 64 N CA 0.838 53.902 53.050 0.022 0.000 0.707 64 N CB -1.324 37.171 38.487 0.014 0.000 0.937 64 N HN 0.633 nan 8.380 nan 0.000 0.545 65 S N -1.745 113.983 115.700 0.046 0.000 2.599 65 S HA 0.930 5.401 4.470 0.002 0.000 0.287 65 S C -0.608 174.052 174.600 0.100 0.000 1.105 65 S CA -0.267 57.974 58.200 0.068 0.000 0.899 65 S CB 2.724 65.965 63.200 0.069 0.000 1.100 65 S HN 0.678 nan 8.310 nan 0.000 0.482 66 A N 1.083 123.997 122.820 0.157 0.000 2.427 66 A HA 0.796 5.117 4.320 0.002 0.000 0.298 66 A C -0.589 177.246 177.584 0.418 0.000 1.036 66 A CA -0.666 51.532 52.037 0.269 0.000 0.701 66 A CB 1.618 20.800 19.000 0.303 0.000 1.250 66 A HN 0.771 nan 8.150 nan 0.000 0.412 67 S N 1.015 116.884 115.700 0.283 0.000 2.473 67 S HA 0.581 5.052 4.470 0.002 0.000 0.307 67 S C -0.759 173.728 174.600 -0.189 0.000 1.094 67 S CA -0.427 57.846 58.200 0.121 0.000 1.070 67 S CB 1.286 64.508 63.200 0.036 0.000 1.019 67 S HN 0.874 nan 8.310 nan 0.000 0.480 68 L N 3.870 124.685 121.223 -0.680 0.000 2.264 68 L HA 0.551 4.892 4.340 0.002 0.000 0.289 68 L C -0.331 176.258 176.870 -0.467 0.000 1.044 68 L CA 0.388 54.681 54.840 -0.912 0.000 0.807 68 L CB 0.952 41.957 42.059 -1.756 0.000 1.192 68 L HN 0.541 nan 8.230 nan 0.000 0.425 69 T N 6.828 121.189 114.554 -0.321 0.000 2.767 69 T HA 0.563 4.914 4.350 0.002 0.000 0.284 69 T C -0.077 174.468 174.700 -0.258 0.000 0.973 69 T CA -0.032 61.923 62.100 -0.241 0.000 0.996 69 T CB 0.497 69.265 68.868 -0.168 0.000 0.927 69 T HN 0.437 nan 8.240 nan 0.000 0.456 70 I N 3.911 124.304 120.570 -0.295 0.000 2.355 70 I HA 0.427 4.598 4.170 0.002 0.000 0.288 70 I C 0.560 176.486 176.117 -0.319 0.000 0.999 70 I CA -0.789 60.269 61.300 -0.405 0.000 1.163 70 I CB 1.165 38.902 38.000 -0.440 0.000 1.316 70 I HN 0.346 nan 8.210 nan 0.000 0.454 71 R N 2.871 123.185 120.500 -0.311 0.000 2.607 71 R HA 0.311 4.652 4.340 0.002 0.000 0.261 71 R C -0.184 175.999 176.300 -0.196 0.000 1.051 71 R CA -0.848 55.127 56.100 -0.208 0.000 1.110 71 R CB 0.405 30.608 30.300 -0.161 0.000 1.158 71 R HN 0.605 nan 8.270 nan 0.000 0.543 72 D N 0.883 121.203 120.400 -0.133 0.000 2.735 72 D HA -0.176 4.465 4.640 0.002 0.000 0.235 72 D C -0.978 175.261 176.300 -0.101 0.000 1.175 72 D CA 0.412 54.350 54.000 -0.102 0.000 0.683 72 D CB -0.632 40.115 40.800 -0.089 0.000 1.008 72 D HN 0.338 nan 8.370 nan 0.000 0.416 73 L N 0.672 121.837 121.223 -0.096 0.000 2.485 73 L HA 0.262 4.603 4.340 0.002 0.000 0.275 73 L C 1.344 178.188 176.870 -0.042 0.000 1.207 73 L CA 0.461 55.252 54.840 -0.080 0.000 0.855 73 L CB 0.521 42.536 42.059 -0.073 0.000 1.114 73 L HN 0.164 nan 8.230 nan 0.000 0.485 74 R N 1.189 121.678 120.500 -0.018 0.000 2.807 74 R HA 0.305 4.646 4.340 0.002 0.000 0.276 74 R C 0.725 177.038 176.300 0.022 0.000 0.979 74 R CA -0.893 55.209 56.100 0.002 0.000 0.928 74 R CB 1.701 32.007 30.300 0.009 0.000 1.191 74 R HN 0.299 nan 8.270 nan 0.000 0.471 75 V N 1.862 121.789 119.914 0.022 0.000 2.546 75 V HA -0.276 3.845 4.120 0.002 0.000 0.254 75 V C 1.986 178.107 176.094 0.045 0.000 1.076 75 V CA 2.203 64.521 62.300 0.030 0.000 1.087 75 V CB -0.667 31.169 31.823 0.022 0.000 0.674 75 V HN 0.848 nan 8.190 nan 0.000 0.470 76 E N -0.287 119.941 120.200 0.048 0.000 2.482 76 E HA -0.180 4.171 4.350 0.002 0.000 0.196 76 E C 0.991 177.649 176.600 0.097 0.000 1.047 76 E CA 0.925 57.361 56.400 0.060 0.000 0.869 76 E CB -0.304 29.427 29.700 0.051 0.000 0.836 76 E HN 0.580 nan 8.360 nan 0.000 0.520 77 D N 1.419 121.891 120.400 0.119 0.000 2.317 77 D HA 0.001 4.642 4.640 0.002 0.000 0.211 77 D C 0.170 176.632 176.300 0.270 0.000 0.966 77 D CA 0.277 54.405 54.000 0.213 0.000 0.876 77 D CB 0.068 40.962 40.800 0.157 0.000 0.927 77 D HN -0.016 nan 8.370 nan 0.000 0.519 78 S N 0.324 116.122 115.700 0.165 0.000 2.626 78 S HA 0.362 4.833 4.470 0.002 0.000 0.303 78 S C 0.710 175.387 174.600 0.129 0.000 1.256 78 S CA 0.389 58.681 58.200 0.153 0.000 1.069 78 S CB 0.768 64.020 63.200 0.086 0.000 0.807 78 S HN 0.437 nan 8.310 nan 0.000 0.500 79 G N 2.147 111.034 108.800 0.146 0.000 2.313 79 G HA2 0.400 4.361 3.960 0.002 0.000 0.296 79 G HA3 0.400 4.361 3.960 0.002 0.000 0.296 79 G C -1.328 173.588 174.900 0.027 0.000 1.356 79 G CA -0.889 44.206 45.100 -0.009 0.000 0.833 79 G HN 0.538 nan 8.290 nan 0.000 0.552 80 T N 0.792 115.301 114.554 -0.074 0.000 2.799 80 T HA 0.617 4.968 4.350 0.002 0.000 0.286 80 T C -1.202 173.453 174.700 -0.076 0.000 0.973 80 T CA 0.205 62.317 62.100 0.019 0.000 1.035 80 T CB 0.740 69.624 68.868 0.027 0.000 0.932 80 T HN 0.337 nan 8.240 nan 0.000 0.469 81 Y N 1.773 122.149 120.300 0.127 0.000 2.393 81 Y HA 0.593 5.144 4.550 0.001 0.000 0.341 81 Y C 0.511 176.535 175.900 0.207 0.000 0.988 81 Y CA -0.900 57.310 58.100 0.183 0.000 1.078 81 Y CB 1.782 40.353 38.460 0.185 0.000 1.203 81 Y HN 0.406 nan 8.280 nan 0.000 0.453 82 K N 2.084 122.718 120.400 0.390 0.000 2.469 82 K HA 0.661 4.982 4.320 0.002 0.000 0.254 82 K C -1.437 175.344 176.600 0.302 0.000 0.939 82 K CA -0.846 55.613 56.287 0.286 0.000 0.812 82 K CB 1.989 34.588 32.500 0.165 0.000 1.301 82 K HN 0.794 nan 8.250 nan 0.000 0.433 83 c N -0.102 118.521 118.600 0.038 0.000 2.366 83 c HA 0.607 5.178 4.570 0.002 0.000 0.345 83 c C -0.471 173.499 174.090 -0.199 0.000 1.209 83 c CA -1.019 55.083 56.329 -0.379 0.000 2.050 83 c CB 0.316 42.266 42.510 -0.935 0.000 2.359 83 c HN 0.668 nan 8.230 nan 0.000 0.527 84 K N 2.006 122.270 120.400 -0.228 0.000 2.358 84 K HA 0.640 4.961 4.320 0.002 0.000 0.260 84 K C -0.504 175.826 176.600 -0.449 0.000 0.956 84 K CA -0.031 56.085 56.287 -0.286 0.000 0.834 84 K CB 2.002 34.285 32.500 -0.363 0.000 1.102 84 K HN 0.943 nan 8.250 nan 0.000 0.431 85 A N 4.089 126.689 122.820 -0.367 0.000 2.260 85 A HA 0.448 4.769 4.320 0.002 0.000 0.314 85 A C -1.094 176.279 177.584 -0.351 0.000 1.257 85 A CA -0.517 51.350 52.037 -0.282 0.000 0.871 85 A CB 0.098 19.011 19.000 -0.146 0.000 1.166 85 A HN 0.610 nan 8.150 nan 0.000 0.522 86 Y N 1.511 121.816 120.300 0.007 0.000 2.307 86 Y HA 0.554 5.106 4.550 0.004 0.000 0.324 86 Y C 1.075 176.983 175.900 0.013 0.000 1.238 86 Y CA -0.099 58.024 58.100 0.037 0.000 1.280 86 Y CB 1.082 39.552 38.460 0.017 0.000 1.248 86 Y HN 0.603 nan 8.280 nan 0.000 0.508 87 R N 1.221 121.810 120.500 0.149 0.000 2.750 87 R HA 0.662 5.003 4.340 0.002 0.000 0.281 87 R C -1.182 175.130 176.300 0.020 0.000 0.972 87 R CA -1.397 54.734 56.100 0.052 0.000 0.912 87 R CB 2.158 32.464 30.300 0.011 0.000 1.187 87 R HN 0.414 nan 8.270 nan 0.000 0.464 88 R N 1.480 121.963 120.500 -0.029 0.000 2.371 88 R HA 0.350 4.691 4.340 0.002 0.000 0.312 88 R C -1.348 174.863 176.300 -0.148 0.000 0.980 88 R CA -0.303 55.756 56.100 -0.068 0.000 0.867 88 R CB 0.378 30.655 30.300 -0.038 0.000 1.163 88 R HN 0.740 nan 8.270 nan 0.000 0.492 89 c N 2.132 120.563 118.600 -0.282 0.000 2.407 89 c HA 0.629 5.200 4.570 0.002 0.000 0.366 89 c C 1.901 175.714 174.090 -0.462 0.000 1.213 89 c CA -0.123 55.910 56.329 -0.493 0.000 2.011 89 c CB 1.506 43.406 42.510 -1.017 0.000 2.306 89 c HN 0.921 nan 8.230 nan 0.000 0.527 90 A N 0.206 122.781 122.820 -0.408 0.000 2.125 90 A HA 0.006 4.327 4.320 0.002 0.000 0.219 90 A C 1.174 178.688 177.584 -0.116 0.000 1.156 90 A CA 1.692 53.617 52.037 -0.187 0.000 0.671 90 A CB -0.463 18.500 19.000 -0.063 0.000 0.794 90 A HN 0.839 nan 8.150 nan 0.000 0.459 91 F N -1.358 118.598 119.950 0.010 0.000 2.422 91 F HA 0.457 4.985 4.527 0.001 0.000 0.235 91 F C 0.741 176.547 175.800 0.010 0.000 1.125 91 F CA -0.287 57.718 58.000 0.008 0.000 0.977 91 F CB -0.564 38.440 39.000 0.006 0.000 1.085 91 F HN 0.081 nan 8.300 nan 0.000 0.635 92 N N -1.973 117.010 118.700 0.473 0.000 3.418 92 N HA 0.271 5.012 4.740 0.002 0.000 0.316 92 N C -1.551 174.114 175.510 0.258 0.000 1.601 92 N CA -0.533 52.692 53.050 0.292 0.000 0.805 92 N CB 1.604 40.236 38.487 0.241 0.000 1.873 92 N HN 0.327 nan 8.380 nan 0.000 0.615 93 T N -0.115 114.537 114.554 0.164 0.000 2.825 93 T HA 0.423 4.774 4.350 0.002 0.000 0.270 93 T C 0.314 175.108 174.700 0.158 0.000 0.919 93 T CA -0.586 61.593 62.100 0.131 0.000 1.159 93 T CB -0.535 68.383 68.868 0.083 0.000 0.889 93 T HN 0.522 nan 8.240 nan 0.000 0.565 94 G N 0.999 109.924 108.800 0.208 0.000 2.714 94 G HA2 0.520 4.481 3.960 0.002 0.000 0.292 94 G HA3 0.520 4.481 3.960 0.002 0.000 0.292 94 G C -0.570 174.410 174.900 0.134 0.000 1.308 94 G CA -1.001 44.214 45.100 0.192 0.000 0.964 94 G HN 0.544 nan 8.290 nan 0.000 0.484 95 V N 1.572 121.536 119.914 0.082 0.000 2.415 95 V HA 0.376 4.497 4.120 0.002 0.000 0.252 95 V C 1.142 177.247 176.094 0.018 0.000 1.043 95 V CA 1.313 63.631 62.300 0.030 0.000 1.149 95 V CB -0.468 31.347 31.823 -0.013 0.000 1.143 95 V HN 0.925 nan 8.190 nan 0.000 0.478 96 G N 3.674 112.497 108.800 0.037 0.000 3.108 96 G HA2 0.602 4.563 3.960 0.002 0.000 0.268 96 G HA3 0.602 4.563 3.960 0.002 0.000 0.268 96 G C -0.732 174.190 174.900 0.036 0.000 1.361 96 G CA -0.665 44.456 45.100 0.036 0.000 1.047 96 G HN 1.208 nan 8.290 nan 0.000 0.540 97 Y N -0.756 119.487 120.300 -0.095 0.000 2.712 97 Y HA -0.126 4.424 4.550 -0.000 0.000 0.033 97 Y C -1.460 174.312 175.900 -0.213 0.000 1.937 97 Y CA -0.669 57.246 58.100 -0.308 0.000 1.267 97 Y CB -1.651 36.557 38.460 -0.419 0.000 1.929 97 Y HN 0.527 nan 8.280 nan 0.000 0.282 98 K N 5.530 125.919 120.400 -0.020 0.000 2.267 98 K HA 0.569 4.890 4.320 0.002 0.000 0.246 98 K C -0.347 176.259 176.600 0.010 0.000 0.954 98 K CA -0.898 55.356 56.287 -0.056 0.000 0.824 98 K CB 2.268 34.729 32.500 -0.065 0.000 1.167 98 K HN 0.762 nan 8.250 nan 0.000 0.431 99 E N 0.092 120.295 120.200 0.005 0.000 2.202 99 E HA 0.381 4.732 4.350 0.002 0.000 0.272 99 E C -0.149 176.440 176.600 -0.018 0.000 0.951 99 E CA -0.772 55.631 56.400 0.005 0.000 0.813 99 E CB 1.773 31.492 29.700 0.033 0.000 1.151 99 E HN 0.711 nan 8.360 nan 0.000 0.398 100 G N 0.316 109.103 108.800 -0.021 0.000 2.527 100 G HA2 0.269 4.230 3.960 0.002 0.000 0.248 100 G HA3 0.269 4.230 3.960 0.002 0.000 0.248 100 G C 0.599 175.515 174.900 0.027 0.000 1.231 100 G CA 0.132 45.238 45.100 0.009 0.000 0.838 100 G HN 0.556 nan 8.290 nan 0.000 0.570 101 A N 0.250 123.091 122.820 0.034 0.000 2.167 101 A HA 0.545 4.866 4.320 0.002 0.000 0.214 101 A C 1.443 179.059 177.584 0.053 0.000 1.151 101 A CA 1.372 53.430 52.037 0.034 0.000 0.735 101 A CB -0.702 18.314 19.000 0.027 0.000 0.802 101 A HN 2.491 nan 8.150 nan 0.000 0.467 102 G N -2.625 106.224 108.800 0.082 0.000 2.539 102 G HA2 0.223 4.184 3.960 0.002 0.000 0.686 102 G HA3 0.223 4.184 3.960 0.002 0.000 0.686 102 G C -0.630 174.349 174.900 0.132 0.000 1.258 102 G CA -0.430 44.740 45.100 0.116 0.000 0.846 102 G HN 0.550 nan 8.290 nan 0.000 0.647 103 T N 0.520 115.183 114.554 0.181 0.000 2.792 103 T HA 0.555 4.906 4.350 0.002 0.000 0.280 103 T C 0.247 175.061 174.700 0.191 0.000 0.990 103 T CA -0.465 61.736 62.100 0.168 0.000 0.960 103 T CB 1.805 70.774 68.868 0.168 0.000 0.939 103 T HN 1.059 nan 8.240 nan 0.000 0.439 104 V N 4.911 124.905 119.914 0.133 0.000 2.339 104 V HA 0.329 4.450 4.120 0.002 0.000 0.261 104 V C -0.052 176.117 176.094 0.125 0.000 1.058 104 V CA -0.723 61.653 62.300 0.128 0.000 0.897 104 V CB 0.303 32.175 31.823 0.081 0.000 1.052 104 V HN 0.666 nan 8.190 nan 0.000 0.480 105 L N 5.421 126.753 121.223 0.181 0.000 2.289 105 L HA 0.681 5.022 4.340 0.002 0.000 0.285 105 L C 0.222 177.162 176.870 0.117 0.000 1.049 105 L CA 0.824 55.746 54.840 0.137 0.000 0.804 105 L CB 1.708 43.853 42.059 0.142 0.000 1.195 105 L HN 0.601 nan 8.230 nan 0.000 0.428 106 T N 4.698 119.295 114.554 0.071 0.000 2.792 106 T HA 0.589 4.940 4.350 0.002 0.000 0.280 106 T C -0.844 173.879 174.700 0.039 0.000 0.990 106 T CA -0.399 61.735 62.100 0.056 0.000 0.960 106 T CB 1.451 70.344 68.868 0.041 0.000 0.939 106 T HN 0.364 nan 8.240 nan 0.000 0.439 107 V N 5.209 125.146 119.914 0.039 0.000 2.357 107 V HA 0.534 4.655 4.120 0.002 0.000 0.284 107 V C 0.309 176.414 176.094 0.018 0.000 1.018 107 V CA -0.966 61.348 62.300 0.023 0.000 0.841 107 V CB 0.945 32.781 31.823 0.022 0.000 0.991 107 V HN 0.828 nan 8.190 nan 0.000 0.437 108 K N 0.000 120.406 120.400 0.010 0.000 2.780 108 K HA 0.000 4.321 4.320 0.002 0.000 0.191 108 K CA 0.000 56.291 56.287 0.008 0.000 0.838 108 K CB 0.000 32.503 32.500 0.005 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543