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 3oug_1_E DATA FIRST_RESID 2 DATA SEQUENCE LISVLKSKIS YATVTGKDLF YXXSITIDSE IXKQANIIEN EKVQVVNLNN DATA SEQUENCE GERLETYVIK GEPNSKTIAL NGPAARRCEI GDQLFIISYT QVDPTRENIK DATA SEQUENCE PKLVDLK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.002 0.000 1.165 2 L CA 0.000 54.840 54.840 0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 I N -0.776 119.794 120.570 0.001 0.000 2.892 3 I HA 0.808 4.978 4.170 -0.000 0.000 0.306 3 I C -0.480 175.639 176.117 0.004 0.000 1.078 3 I CA -0.657 60.641 61.300 -0.003 0.000 1.032 3 I CB 2.505 40.505 38.000 -0.000 0.000 1.229 3 I HN 0.425 nan 8.210 nan 0.000 0.435 4 S N 2.895 118.589 115.700 -0.011 0.000 2.499 4 S HA 0.658 5.128 4.470 -0.000 0.000 0.279 4 S C -0.175 174.461 174.600 0.059 0.000 1.219 4 S CA -0.605 57.598 58.200 0.004 0.000 1.062 4 S CB 1.353 64.493 63.200 -0.100 0.000 0.978 4 S HN 0.647 nan 8.310 nan 0.000 0.489 5 V N 1.481 121.480 119.914 0.142 0.000 3.040 5 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 5 V C -0.593 175.647 176.094 0.244 0.000 1.115 5 V CA -1.396 61.005 62.300 0.169 0.000 0.998 5 V CB 1.493 33.365 31.823 0.083 0.000 1.042 5 V HN 0.639 nan 8.190 nan 0.000 0.433 6 L N 3.213 124.529 121.223 0.156 0.000 2.462 6 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 6 L C 1.175 178.013 176.870 -0.054 0.000 1.166 6 L CA 1.086 55.902 54.840 -0.041 0.000 0.880 6 L CB 0.654 42.666 42.059 -0.079 0.000 1.142 6 L HN 1.058 nan 8.230 nan 0.000 0.473 7 K N 1.329 121.665 120.400 -0.107 0.000 2.387 7 K HA 0.361 4.681 4.320 -0.000 0.000 0.197 7 K C -0.170 176.377 176.600 -0.088 0.000 1.127 7 K CA 0.028 56.276 56.287 -0.066 0.000 0.950 7 K CB 0.406 32.889 32.500 -0.028 0.000 1.017 7 K HN 0.512 nan 8.250 nan 0.000 0.519 8 S N -0.120 115.497 115.700 -0.137 0.000 2.541 8 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 8 S C -1.812 172.689 174.600 -0.166 0.000 1.133 8 S CA -0.985 57.142 58.200 -0.122 0.000 0.876 8 S CB 2.069 65.214 63.200 -0.091 0.000 1.105 8 S HN 0.256 nan 8.310 nan 0.000 0.470 9 K N 1.986 122.297 120.400 -0.148 0.000 2.553 9 K HA 0.544 4.864 4.320 -0.000 0.000 0.250 9 K C -1.829 174.679 176.600 -0.153 0.000 0.953 9 K CA -0.464 55.718 56.287 -0.176 0.000 0.800 9 K CB 1.026 33.390 32.500 -0.226 0.000 1.243 9 K HN 0.658 nan 8.250 nan 0.000 0.435 10 I N 2.928 123.421 120.570 -0.128 0.000 2.321 10 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 10 I C -0.327 175.713 176.117 -0.129 0.000 0.998 10 I CA -0.457 60.788 61.300 -0.091 0.000 1.227 10 I CB 1.896 39.873 38.000 -0.039 0.000 1.368 10 I HN 0.457 nan 8.210 nan 0.000 0.466 11 S N 4.825 120.428 115.700 -0.162 0.000 2.475 11 S HA 0.462 4.932 4.470 -0.000 0.000 0.298 11 S C -0.566 174.103 174.600 0.114 0.000 1.119 11 S CA -0.375 57.659 58.200 -0.277 0.000 1.085 11 S CB 0.651 63.529 63.200 -0.536 0.000 1.028 11 S HN 0.593 nan 8.310 nan 0.000 0.489 12 Y N -1.118 119.372 120.300 0.317 0.000 3.568 12 Y HA -0.249 4.301 4.550 0.000 0.000 0.220 12 Y C 0.608 176.569 175.900 0.102 0.000 1.319 12 Y CA 0.261 58.482 58.100 0.201 0.000 1.629 12 Y CB -2.293 36.253 38.460 0.143 0.000 1.515 12 Y HN 0.765 nan 8.280 nan 0.000 0.613 13 A N 0.370 123.288 122.820 0.162 0.000 2.404 13 A HA 0.556 4.876 4.320 -0.000 0.000 0.273 13 A C 0.635 178.263 177.584 0.073 0.000 1.144 13 A CA 0.223 52.315 52.037 0.093 0.000 0.806 13 A CB 0.220 19.252 19.000 0.053 0.000 1.080 13 A HN 0.282 nan 8.150 nan 0.000 0.509 14 T N 2.962 117.554 114.554 0.063 0.000 2.771 14 T HA 0.344 4.694 4.350 -0.000 0.000 0.291 14 T C 0.305 175.017 174.700 0.019 0.000 0.954 14 T CA -0.319 61.807 62.100 0.044 0.000 1.045 14 T CB 0.901 69.796 68.868 0.045 0.000 0.917 14 T HN 0.416 nan 8.240 nan 0.000 0.484 15 V N 4.843 124.761 119.914 0.006 0.000 2.493 15 V HA 0.054 4.174 4.120 -0.000 0.000 0.292 15 V C 1.758 177.850 176.094 -0.003 0.000 1.016 15 V CA 0.723 63.018 62.300 -0.008 0.000 1.097 15 V CB 0.401 32.213 31.823 -0.019 0.000 0.947 15 V HN 1.176 nan 8.190 nan 0.000 0.479 16 T N 0.975 115.526 114.554 -0.005 0.000 2.990 16 T HA 0.436 4.786 4.350 -0.000 0.000 0.250 16 T C 0.641 175.340 174.700 -0.002 0.000 1.041 16 T CA 0.437 62.537 62.100 -0.000 0.000 1.010 16 T CB 0.620 69.490 68.868 0.003 0.000 1.003 16 T HN 0.994 nan 8.240 nan 0.000 0.499 17 G N 0.865 109.660 108.800 -0.009 0.000 2.646 17 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 17 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 17 G C -2.270 172.618 174.900 -0.019 0.000 1.445 17 G CA -1.222 43.874 45.100 -0.007 0.000 0.814 17 G HN 0.508 nan 8.290 nan 0.000 0.495 18 K N 0.040 120.431 120.400 -0.015 0.000 2.542 18 K HA 0.659 4.979 4.320 -0.000 0.000 0.259 18 K C -2.282 174.310 176.600 -0.013 0.000 0.932 18 K CA -1.036 55.233 56.287 -0.030 0.000 0.820 18 K CB 3.224 35.700 32.500 -0.041 0.000 1.345 18 K HN 0.402 nan 8.250 nan 0.000 0.432 19 D N 3.665 124.056 120.400 -0.015 0.000 2.336 19 D HA 0.085 4.725 4.640 -0.000 0.000 0.248 19 D C 0.156 176.443 176.300 -0.022 0.000 1.326 19 D CA -0.519 53.494 54.000 0.023 0.000 0.973 19 D CB 1.780 42.642 40.800 0.102 0.000 1.255 19 D HN 0.539 nan 8.370 nan 0.000 0.558 20 L N 3.890 125.038 121.223 -0.124 0.000 2.012 20 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 20 L C 0.610 177.260 176.870 -0.367 0.000 1.073 20 L CA 1.855 56.490 54.840 -0.342 0.000 0.748 20 L CB -0.351 41.348 42.059 -0.600 0.000 0.891 20 L HN 0.302 nan 8.230 nan 0.000 0.431 21 F N -0.479 119.516 119.950 0.074 0.000 2.640 21 F HA 0.216 4.743 4.527 -0.000 0.000 0.331 21 F C 0.442 176.299 175.800 0.096 0.000 1.200 21 F CA -1.082 56.962 58.000 0.073 0.000 1.278 21 F CB -1.212 37.810 39.000 0.038 0.000 1.571 21 F HN -0.009 nan 8.300 nan 0.000 0.576 26 I N 2.181 122.495 120.570 -0.426 0.000 2.406 26 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 26 I C -0.596 175.386 176.117 -0.225 0.000 0.999 26 I CA -0.259 60.884 61.300 -0.261 0.000 1.124 26 I CB 1.762 39.661 38.000 -0.168 0.000 1.289 26 I HN 0.594 nan 8.210 nan 0.000 0.441 27 T N 8.286 122.733 114.554 -0.178 0.000 2.771 27 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 27 T C -0.227 174.435 174.700 -0.065 0.000 0.954 27 T CA -0.118 61.916 62.100 -0.110 0.000 1.045 27 T CB 0.581 69.399 68.868 -0.083 0.000 0.917 27 T HN 0.335 nan 8.240 nan 0.000 0.484 28 I N 2.529 123.075 120.570 -0.041 0.000 2.499 28 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 28 I C -0.028 176.084 176.117 -0.009 0.000 1.048 28 I CA -1.121 60.165 61.300 -0.024 0.000 1.062 28 I CB 1.902 39.888 38.000 -0.024 0.000 1.238 28 I HN 0.516 nan 8.210 nan 0.000 0.426 29 D N 4.370 124.768 120.400 -0.003 0.000 2.923 29 D HA -0.124 4.516 4.640 -0.000 0.000 0.220 29 D C 1.352 177.654 176.300 0.004 0.000 1.099 29 D CA 0.650 54.652 54.000 0.003 0.000 0.807 29 D CB 1.020 41.823 40.800 0.004 0.000 1.155 29 D HN 0.687 nan 8.370 nan 0.000 0.524 30 S N 3.458 119.163 115.700 0.008 0.000 2.419 30 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 30 S C 1.396 176.000 174.600 0.006 0.000 1.016 30 S CA 0.611 58.816 58.200 0.009 0.000 0.974 30 S CB -0.004 63.204 63.200 0.013 0.000 0.786 30 S HN 0.566 nan 8.310 nan 0.000 0.492 31 E N 1.321 121.524 120.200 0.005 0.000 2.106 31 E HA 0.131 4.481 4.350 -0.000 0.000 0.192 31 E C 1.207 177.807 176.600 0.001 0.000 0.984 31 E CA 0.304 56.706 56.400 0.003 0.000 0.806 31 E CB -0.337 29.366 29.700 0.004 0.000 0.750 31 E HN 0.608 nan 8.360 nan 0.000 0.458 35 Q N 0.959 120.754 119.800 -0.008 0.000 2.181 35 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 35 Q C 1.676 177.665 176.000 -0.019 0.000 0.980 35 Q CA 1.828 57.624 55.803 -0.012 0.000 0.862 35 Q CB -0.008 28.724 28.738 -0.011 0.000 0.905 35 Q HN 0.355 nan 8.270 nan 0.000 0.429 36 A N 0.687 123.494 122.820 -0.021 0.000 2.275 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 36 A C 0.550 178.116 177.584 -0.030 0.000 1.201 36 A CA 0.181 52.199 52.037 -0.032 0.000 0.843 36 A CB 0.016 18.994 19.000 -0.037 0.000 0.873 36 A HN 0.459 nan 8.150 nan 0.000 0.492 37 N N -0.707 117.981 118.700 -0.020 0.000 2.727 37 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 37 N C -0.740 174.762 175.510 -0.013 0.000 1.048 37 N CA 0.739 53.780 53.050 -0.015 0.000 0.714 37 N CB -1.734 36.743 38.487 -0.016 0.000 0.959 37 N HN 0.545 nan 8.380 nan 0.000 0.544 38 I N 1.365 121.928 120.570 -0.011 0.000 2.377 38 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 38 I C 1.047 177.167 176.117 0.005 0.000 0.987 38 I CA -1.119 60.178 61.300 -0.006 0.000 1.185 38 I CB 1.080 39.073 38.000 -0.013 0.000 1.341 38 I HN 0.172 nan 8.210 nan 0.000 0.455 39 I N 1.973 122.551 120.570 0.014 0.000 2.676 39 I HA 0.477 4.647 4.170 -0.000 0.000 0.309 39 I C 0.234 176.373 176.117 0.036 0.000 0.990 39 I CA -0.721 60.592 61.300 0.021 0.000 1.168 39 I CB 1.318 39.330 38.000 0.020 0.000 1.343 39 I HN 0.586 nan 8.210 nan 0.000 0.482 40 E N 3.963 124.188 120.200 0.041 0.000 2.529 40 E HA -0.096 4.254 4.350 -0.000 0.000 0.259 40 E C -0.200 176.445 176.600 0.076 0.000 0.966 40 E CA 0.455 56.893 56.400 0.062 0.000 0.937 40 E CB 0.130 29.863 29.700 0.055 0.000 0.923 40 E HN 0.864 nan 8.360 nan 0.000 0.468 41 N N 1.807 120.588 118.700 0.135 0.000 2.948 41 N HA -0.224 4.516 4.740 -0.000 0.000 0.239 41 N C -0.502 175.076 175.510 0.115 0.000 0.954 41 N CA 1.261 54.397 53.050 0.143 0.000 0.941 41 N CB -1.077 37.424 38.487 0.022 0.000 1.101 41 N HN 0.728 nan 8.380 nan 0.000 0.579 42 E N 1.668 121.928 120.200 0.100 0.000 2.373 42 E HA 0.123 4.473 4.350 -0.000 0.000 0.267 42 E C 0.256 176.920 176.600 0.107 0.000 1.032 42 E CA -0.299 56.148 56.400 0.078 0.000 0.889 42 E CB 0.696 30.426 29.700 0.050 0.000 0.984 42 E HN 0.081 nan 8.360 nan 0.000 0.425 43 K N 3.442 123.899 120.400 0.095 0.000 2.368 43 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 43 K C -0.843 175.807 176.600 0.084 0.000 1.035 43 K CA -0.466 55.883 56.287 0.104 0.000 0.973 43 K CB 0.566 33.121 32.500 0.092 0.000 0.957 43 K HN 0.371 nan 8.250 nan 0.000 0.474 44 V N 0.808 120.765 119.914 0.071 0.000 3.007 44 V HA 0.361 4.481 4.120 -0.000 0.000 0.311 44 V C -0.978 175.153 176.094 0.061 0.000 1.120 44 V CA -1.184 61.146 62.300 0.050 0.000 0.980 44 V CB 1.620 33.447 31.823 0.007 0.000 1.033 44 V HN 0.882 nan 8.190 nan 0.000 0.429 45 Q N 1.594 121.442 119.800 0.081 0.000 2.279 45 Q HA 0.650 4.990 4.340 -0.000 0.000 0.256 45 Q C -1.422 174.602 176.000 0.040 0.000 0.937 45 Q CA -0.456 55.400 55.803 0.088 0.000 0.933 45 Q CB 1.761 30.610 28.738 0.185 0.000 1.189 45 Q HN 0.805 nan 8.270 nan 0.000 0.417 46 V N 5.370 125.296 119.914 0.021 0.000 2.409 46 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 46 V C -0.354 175.736 176.094 -0.007 0.000 1.020 46 V CA -0.724 61.576 62.300 0.000 0.000 0.848 46 V CB 1.432 33.239 31.823 -0.027 0.000 0.990 46 V HN 0.651 nan 8.190 nan 0.000 0.430 47 V N 1.697 121.604 119.914 -0.012 0.000 2.604 47 V HA 0.723 4.842 4.120 -0.000 0.000 0.305 47 V C -0.557 175.455 176.094 -0.137 0.000 1.043 47 V CA -0.683 61.583 62.300 -0.058 0.000 0.888 47 V CB 2.087 33.889 31.823 -0.036 0.000 0.995 47 V HN 0.753 nan 8.190 nan 0.000 0.429 48 N N 3.231 121.842 118.700 -0.147 0.000 2.407 48 N HA 0.470 5.210 4.740 -0.000 0.000 0.277 48 N C 0.394 175.783 175.510 -0.201 0.000 0.995 48 N CA -0.597 52.357 53.050 -0.160 0.000 0.903 48 N CB 1.876 40.303 38.487 -0.100 0.000 1.218 48 N HN 0.837 nan 8.380 nan 0.000 0.487 49 L N 2.785 123.849 121.223 -0.265 0.000 2.217 49 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 49 L C 1.931 178.722 176.870 -0.133 0.000 1.107 49 L CA 0.750 55.437 54.840 -0.255 0.000 0.783 49 L CB -0.131 41.747 42.059 -0.302 0.000 0.919 49 L HN 0.579 nan 8.230 nan 0.000 0.442 50 N N 0.605 119.246 118.700 -0.099 0.000 2.173 50 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 50 N C 1.081 176.557 175.510 -0.056 0.000 1.025 50 N CA 1.578 54.592 53.050 -0.060 0.000 0.852 50 N CB -0.074 38.387 38.487 -0.044 0.000 0.998 50 N HN 0.472 nan 8.380 nan 0.000 0.427 51 N N -0.919 117.744 118.700 -0.062 0.000 2.171 51 N HA 0.114 4.854 4.740 -0.000 0.000 0.212 51 N C 0.984 176.462 175.510 -0.053 0.000 1.184 51 N CA 0.662 53.681 53.050 -0.050 0.000 0.888 51 N CB 0.467 38.928 38.487 -0.043 0.000 1.038 51 N HN 0.167 nan 8.380 nan 0.000 0.517 52 G N -0.177 108.580 108.800 -0.070 0.000 2.184 52 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 52 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 52 G C -0.322 174.544 174.900 -0.057 0.000 0.975 52 G CA 0.300 45.359 45.100 -0.067 0.000 0.642 52 G HN 0.400 nan 8.290 nan 0.000 0.536 53 E N 0.530 120.697 120.200 -0.055 0.000 2.413 53 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 53 E C 0.772 177.347 176.600 -0.043 0.000 1.015 53 E CA 0.338 56.712 56.400 -0.044 0.000 0.916 53 E CB 0.467 30.140 29.700 -0.044 0.000 0.947 53 E HN 0.552 nan 8.360 nan 0.000 0.440 54 R N 2.118 122.601 120.500 -0.028 0.000 2.532 54 R HA 0.504 4.844 4.340 -0.000 0.000 0.297 54 R C -0.627 175.667 176.300 -0.010 0.000 0.984 54 R CA -0.718 55.372 56.100 -0.016 0.000 0.884 54 R CB 0.924 31.221 30.300 -0.006 0.000 1.182 54 R HN 0.297 nan 8.270 nan 0.000 0.442 55 L N -1.846 119.374 121.223 -0.005 0.000 2.479 55 L HA 0.657 4.997 4.340 -0.000 0.000 0.255 55 L C -0.979 175.897 176.870 0.010 0.000 1.026 55 L CA -0.939 53.899 54.840 -0.004 0.000 0.842 55 L CB 2.006 44.053 42.059 -0.020 0.000 1.444 55 L HN 0.432 nan 8.230 nan 0.000 0.409 56 E N -0.118 120.091 120.200 0.015 0.000 2.199 56 E HA 0.737 5.087 4.350 -0.000 0.000 0.269 56 E C -1.065 175.550 176.600 0.024 0.000 0.899 56 E CA -0.705 55.713 56.400 0.031 0.000 0.772 56 E CB 2.366 32.093 29.700 0.045 0.000 1.155 56 E HN 0.803 nan 8.360 nan 0.000 0.408 57 T N 0.889 115.457 114.554 0.024 0.000 2.648 57 T HA 0.429 4.779 4.350 -0.000 0.000 0.304 57 T C -1.925 172.812 174.700 0.061 0.000 1.312 57 T CA -0.628 61.481 62.100 0.015 0.000 1.023 57 T CB 0.565 69.372 68.868 -0.102 0.000 1.612 57 T HN 0.444 nan 8.240 nan 0.000 0.487 58 Y N -0.435 119.851 120.300 -0.023 0.000 2.567 58 Y HA 0.861 5.411 4.550 0.000 0.000 0.333 58 Y C -0.860 175.020 175.900 -0.034 0.000 1.106 58 Y CA -1.238 56.850 58.100 -0.018 0.000 1.157 58 Y CB 0.610 39.065 38.460 -0.009 0.000 1.277 58 Y HN 0.326 nan 8.280 nan 0.000 0.490 59 V N 3.859 123.820 119.914 0.079 0.000 2.481 59 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 59 V C -0.007 176.113 176.094 0.043 0.000 1.042 59 V CA -0.672 61.618 62.300 -0.017 0.000 0.928 59 V CB 1.036 32.870 31.823 0.018 0.000 0.986 59 V HN 0.686 nan 8.190 nan 0.000 0.462 60 I N 3.959 124.498 120.570 -0.052 0.000 2.493 60 I HA 0.415 4.585 4.170 -0.000 0.000 0.298 60 I C 0.194 176.317 176.117 0.010 0.000 0.998 60 I CA -0.825 60.483 61.300 0.013 0.000 1.137 60 I CB 1.821 39.797 38.000 -0.040 0.000 1.310 60 I HN 0.480 nan 8.210 nan 0.000 0.445 61 K N 3.469 123.894 120.400 0.042 0.000 2.368 61 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 61 K C 0.234 176.851 176.600 0.028 0.000 1.035 61 K CA -0.175 56.131 56.287 0.030 0.000 0.973 61 K CB 0.918 33.440 32.500 0.038 0.000 0.957 61 K HN 0.827 nan 8.250 nan 0.000 0.474 62 G N 1.929 110.739 108.800 0.016 0.000 2.488 62 G HA2 0.140 4.100 3.960 -0.000 0.000 0.318 62 G HA3 0.140 4.100 3.960 -0.000 0.000 0.318 62 G C -0.547 174.364 174.900 0.019 0.000 1.188 62 G CA -0.592 44.519 45.100 0.018 0.000 0.944 62 G HN 0.457 nan 8.290 nan 0.000 0.495 63 E N 1.076 121.288 120.200 0.020 0.000 2.414 63 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 63 E C -1.991 174.617 176.600 0.013 0.000 1.000 63 E CA -1.194 55.217 56.400 0.018 0.000 0.914 63 E CB 0.844 30.554 29.700 0.018 0.000 0.948 63 E HN 0.175 nan 8.360 nan 0.000 0.444 64 P HA -0.014 nan 4.420 nan 0.000 0.268 64 P C -0.381 176.924 177.300 0.009 0.000 1.204 64 P CA 0.289 63.395 63.100 0.010 0.000 0.768 64 P CB 0.222 31.928 31.700 0.009 0.000 0.842 65 N N -0.157 118.547 118.700 0.008 0.000 2.778 65 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 65 N C 0.869 176.384 175.510 0.008 0.000 1.069 65 N CA 0.865 53.919 53.050 0.007 0.000 0.831 65 N CB -1.456 37.035 38.487 0.006 0.000 1.142 65 N HN 0.553 nan 8.380 nan 0.000 0.573 66 S N 0.267 115.972 115.700 0.009 0.000 2.489 66 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 66 S C 0.851 175.456 174.600 0.009 0.000 0.995 66 S CA 0.903 59.109 58.200 0.009 0.000 0.934 66 S CB 0.014 63.221 63.200 0.011 0.000 0.771 66 S HN 0.394 nan 8.310 nan 0.000 0.522 67 K N 0.564 120.970 120.400 0.009 0.000 3.193 67 K HA -0.130 4.190 4.320 -0.000 0.000 0.294 67 K C -0.627 175.977 176.600 0.008 0.000 1.185 67 K CA 1.005 57.298 56.287 0.010 0.000 0.866 67 K CB -2.724 29.783 32.500 0.012 0.000 1.227 67 K HN 0.485 nan 8.250 nan 0.000 0.467 68 T N 1.886 116.444 114.554 0.006 0.000 2.867 68 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 68 T C 0.379 175.075 174.700 -0.005 0.000 0.989 68 T CA 0.170 62.271 62.100 0.002 0.000 1.159 68 T CB 0.520 69.391 68.868 0.004 0.000 0.928 68 T HN 0.104 nan 8.240 nan 0.000 0.538 69 I N 3.229 123.793 120.570 -0.009 0.000 2.476 69 I HA 0.521 4.691 4.170 -0.000 0.000 0.281 69 I C -0.125 175.973 176.117 -0.031 0.000 1.040 69 I CA -0.745 60.543 61.300 -0.020 0.000 1.094 69 I CB 0.909 38.903 38.000 -0.009 0.000 1.219 69 I HN 0.654 nan 8.210 nan 0.000 0.450 70 A N 7.477 130.267 122.820 -0.051 0.000 2.374 70 A HA 0.836 5.156 4.320 -0.000 0.000 0.305 70 A C -1.069 176.453 177.584 -0.103 0.000 1.053 70 A CA -0.505 51.496 52.037 -0.061 0.000 0.726 70 A CB 1.658 20.632 19.000 -0.044 0.000 1.229 70 A HN 0.627 nan 8.150 nan 0.000 0.431 71 L N 2.673 123.836 121.223 -0.100 0.000 2.282 71 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 71 L C -0.274 176.508 176.870 -0.146 0.000 1.033 71 L CA -0.370 54.390 54.840 -0.134 0.000 0.807 71 L CB 1.425 43.421 42.059 -0.106 0.000 1.209 71 L HN 0.879 nan 8.230 nan 0.000 0.423 72 N N 1.302 119.872 118.700 -0.217 0.000 2.402 72 N HA 0.781 5.521 4.740 -0.000 0.000 0.294 72 N C 0.234 175.633 175.510 -0.185 0.000 1.203 72 N CA -0.159 52.758 53.050 -0.221 0.000 0.838 72 N CB 1.783 39.967 38.487 -0.506 0.000 1.306 72 N HN 0.729 nan 8.380 nan 0.000 0.510 73 G N 0.547 109.291 108.800 -0.092 0.000 2.569 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.259 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.259 73 G C -1.823 173.004 174.900 -0.121 0.000 1.263 73 G CA -0.444 44.614 45.100 -0.069 0.000 0.928 73 G HN 0.499 nan 8.290 nan 0.000 0.572 74 P HA 0.044 nan 4.420 nan 0.000 0.219 74 P C 2.162 179.409 177.300 -0.088 0.000 1.146 74 P CA 2.772 65.819 63.100 -0.090 0.000 0.808 74 P CB -0.248 31.424 31.700 -0.045 0.000 0.779 75 A N 0.275 123.041 122.820 -0.091 0.000 2.024 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 75 A C 2.284 179.812 177.584 -0.093 0.000 1.164 75 A CA 1.891 53.873 52.037 -0.091 0.000 0.643 75 A CB -1.542 17.391 19.000 -0.112 0.000 0.806 75 A HN 0.208 nan 8.150 nan 0.000 0.451 76 A N 0.039 122.794 122.820 -0.108 0.000 1.986 76 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 76 A C 2.131 179.665 177.584 -0.085 0.000 1.171 76 A CA 1.569 53.546 52.037 -0.099 0.000 0.640 76 A CB -0.496 18.435 19.000 -0.114 0.000 0.811 76 A HN 0.584 nan 8.150 nan 0.000 0.451 77 R N -1.055 119.393 120.500 -0.087 0.000 2.328 77 R HA 0.007 4.347 4.340 -0.000 0.000 0.207 77 R C 0.871 177.140 176.300 -0.053 0.000 1.056 77 R CA 0.561 56.620 56.100 -0.067 0.000 1.016 77 R CB -0.019 30.242 30.300 -0.065 0.000 0.872 77 R HN 0.299 nan 8.270 nan 0.000 0.471 78 R N -0.086 120.381 120.500 -0.056 0.000 2.468 78 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 78 R C 0.380 176.651 176.300 -0.049 0.000 0.963 78 R CA 0.101 56.172 56.100 -0.049 0.000 1.083 78 R CB 0.159 30.430 30.300 -0.049 0.000 1.200 78 R HN 0.243 nan 8.270 nan 0.000 0.541 79 C N -1.813 117.457 119.300 -0.050 0.000 3.332 79 C HA 0.726 5.186 4.460 -0.000 0.000 0.329 79 C C -1.207 173.759 174.990 -0.039 0.000 1.434 79 C CA -0.884 58.106 59.018 -0.046 0.000 1.314 79 C CB 2.673 30.383 27.740 -0.050 0.000 1.664 79 C HN 0.114 nan 8.230 nan 0.000 0.457 80 E N 0.316 120.496 120.200 -0.033 0.000 2.369 80 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 80 E C -0.712 175.875 176.600 -0.021 0.000 0.909 80 E CA -0.629 55.756 56.400 -0.025 0.000 0.775 80 E CB 2.041 31.729 29.700 -0.020 0.000 1.270 80 E HN 0.779 nan 8.360 nan 0.000 0.445 81 I N 1.049 121.610 120.570 -0.016 0.000 2.775 81 I HA 0.018 4.187 4.170 -0.000 0.000 0.290 81 I C 1.481 177.594 176.117 -0.007 0.000 1.203 81 I CA 1.743 63.036 61.300 -0.011 0.000 1.433 81 I CB 0.010 38.007 38.000 -0.006 0.000 1.354 81 I HN 0.900 nan 8.210 nan 0.000 0.579 82 G N 3.780 112.578 108.800 -0.003 0.000 2.213 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 82 G C 0.053 174.954 174.900 0.002 0.000 0.991 82 G CA -0.318 44.783 45.100 0.002 0.000 0.629 82 G HN 0.595 nan 8.290 nan 0.000 0.517 83 D N 1.541 121.935 120.400 -0.009 0.000 2.400 83 D HA 0.393 5.033 4.640 -0.000 0.000 0.238 83 D C 0.719 177.014 176.300 -0.009 0.000 1.157 83 D CA 0.498 54.487 54.000 -0.018 0.000 0.889 83 D CB 0.501 41.280 40.800 -0.034 0.000 1.199 83 D HN 0.338 nan 8.370 nan 0.000 0.436 84 Q N 1.228 121.019 119.800 -0.016 0.000 2.271 84 Q HA 0.471 4.811 4.340 -0.000 0.000 0.258 84 Q C -0.371 175.575 176.000 -0.090 0.000 0.936 84 Q CA -0.494 55.308 55.803 -0.003 0.000 0.909 84 Q CB 1.838 30.612 28.738 0.060 0.000 1.253 84 Q HN 0.335 nan 8.270 nan 0.000 0.440 85 L N 1.883 123.075 121.223 -0.052 0.000 2.333 85 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 85 L C -0.726 176.182 176.870 0.063 0.000 1.010 85 L CA -0.924 53.875 54.840 -0.068 0.000 0.818 85 L CB 1.066 43.111 42.059 -0.022 0.000 1.306 85 L HN 0.381 nan 8.230 nan 0.000 0.430 86 F N 2.073 121.929 119.950 -0.157 0.000 2.469 86 F HA 0.591 5.118 4.527 -0.000 0.000 0.332 86 F C 0.060 175.794 175.800 -0.110 0.000 1.103 86 F CA -1.376 56.526 58.000 -0.162 0.000 0.979 86 F CB 1.519 40.412 39.000 -0.180 0.000 1.137 86 F HN 0.141 nan 8.300 nan 0.000 0.463 87 I N 4.749 125.362 120.570 0.071 0.000 2.447 87 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 87 I C -0.874 175.210 176.117 -0.054 0.000 1.023 87 I CA -0.286 61.016 61.300 0.003 0.000 1.083 87 I CB 1.810 39.802 38.000 -0.013 0.000 1.245 87 I HN 0.338 nan 8.210 nan 0.000 0.434 88 I N 5.357 125.882 120.570 -0.076 0.000 2.498 88 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 88 I C -0.190 175.785 176.117 -0.236 0.000 1.032 88 I CA -0.233 60.947 61.300 -0.200 0.000 1.073 88 I CB 2.252 40.110 38.000 -0.237 0.000 1.251 88 I HN 0.575 nan 8.210 nan 0.000 0.426 89 S N 4.690 120.207 115.700 -0.305 0.000 2.513 89 S HA 0.742 5.212 4.470 -0.000 0.000 0.299 89 S C -1.190 173.206 174.600 -0.339 0.000 1.087 89 S CA -0.661 57.413 58.200 -0.210 0.000 1.012 89 S CB 1.264 64.416 63.200 -0.080 0.000 1.044 89 S HN 0.390 nan 8.310 nan 0.000 0.485 90 Y N 0.462 120.763 120.300 0.001 0.000 2.587 90 Y HA 0.774 5.324 4.550 -0.000 0.000 0.337 90 Y C 0.774 176.674 175.900 0.001 0.000 1.065 90 Y CA -0.666 57.434 58.100 -0.000 0.000 1.126 90 Y CB 2.352 40.813 38.460 0.002 0.000 1.279 90 Y HN 0.826 nan 8.280 nan 0.000 0.489 91 T N 1.937 116.596 114.554 0.175 0.000 2.909 91 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 91 T C -1.647 173.101 174.700 0.080 0.000 1.073 91 T CA -0.982 61.176 62.100 0.095 0.000 0.999 91 T CB 0.851 69.751 68.868 0.054 0.000 1.098 91 T HN 0.510 nan 8.240 nan 0.000 0.477 92 Q N 3.160 122.990 119.800 0.051 0.000 2.278 92 Q HA 0.643 4.983 4.340 -0.000 0.000 0.257 92 Q C -0.097 175.918 176.000 0.024 0.000 0.928 92 Q CA -0.802 55.020 55.803 0.031 0.000 0.932 92 Q CB 1.237 29.986 28.738 0.018 0.000 1.221 92 Q HN 0.649 nan 8.270 nan 0.000 0.434 93 V N -2.179 117.748 119.914 0.021 0.000 3.206 93 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 93 V C -0.676 175.425 176.094 0.012 0.000 1.257 93 V CA -1.222 61.088 62.300 0.016 0.000 1.057 93 V CB 2.385 34.220 31.823 0.019 0.000 1.075 93 V HN 0.703 nan 8.190 nan 0.000 0.443 94 D N 2.790 123.195 120.400 0.009 0.000 2.343 94 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 94 D C -1.532 174.773 176.300 0.008 0.000 1.187 94 D CA -1.417 52.587 54.000 0.007 0.000 0.875 94 D CB 2.200 43.004 40.800 0.005 0.000 1.136 94 D HN 0.549 nan 8.370 nan 0.000 0.469 95 P HA -0.094 nan 4.420 nan 0.000 0.226 95 P C 1.137 178.440 177.300 0.006 0.000 1.153 95 P CA 0.886 63.990 63.100 0.007 0.000 0.777 95 P CB 0.131 31.835 31.700 0.006 0.000 0.794 96 T N -3.979 110.578 114.554 0.005 0.000 3.035 96 T HA 0.106 4.456 4.350 -0.000 0.000 0.259 96 T C 1.285 175.987 174.700 0.004 0.000 1.078 96 T CA -0.071 62.031 62.100 0.004 0.000 1.132 96 T CB -0.300 68.570 68.868 0.003 0.000 0.900 96 T HN -0.017 nan 8.240 nan 0.000 0.480 97 R N 2.005 122.508 120.500 0.004 0.000 2.827 97 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 97 R C 0.754 177.057 176.300 0.005 0.000 1.048 97 R CA 0.390 56.493 56.100 0.004 0.000 1.173 97 R CB -0.026 30.277 30.300 0.005 0.000 1.070 97 R HN 0.601 nan 8.270 nan 0.000 0.498 98 E N 1.793 121.995 120.200 0.004 0.000 2.608 98 E HA -0.102 4.248 4.350 -0.000 0.000 0.259 98 E C -0.310 176.293 176.600 0.005 0.000 0.951 98 E CA 0.031 56.433 56.400 0.003 0.000 0.945 98 E CB -0.138 29.563 29.700 0.002 0.000 0.916 98 E HN 0.426 nan 8.360 nan 0.000 0.477 99 N N 0.909 119.611 118.700 0.004 0.000 2.492 99 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 99 N C 0.069 175.581 175.510 0.004 0.000 1.215 99 N CA -0.203 52.850 53.050 0.006 0.000 0.923 99 N CB 0.526 39.016 38.487 0.005 0.000 1.092 99 N HN 0.595 nan 8.380 nan 0.000 0.448 100 I N 1.433 122.007 120.570 0.006 0.000 2.452 100 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 100 I C 1.035 177.151 176.117 -0.002 0.000 1.079 100 I CA -0.185 61.117 61.300 0.004 0.000 1.387 100 I CB 0.440 38.445 38.000 0.008 0.000 1.404 100 I HN 0.219 nan 8.210 nan 0.000 0.522 101 K N 9.346 129.743 120.400 -0.006 0.000 2.284 101 K HA 0.323 4.643 4.320 -0.000 0.000 0.287 101 K C -2.176 174.412 176.600 -0.020 0.000 1.081 101 K CA -1.510 54.769 56.287 -0.012 0.000 0.910 101 K CB 0.731 33.224 32.500 -0.011 0.000 1.088 101 K HN 0.309 nan 8.250 nan 0.000 0.478 102 P HA 0.075 nan 4.420 nan 0.000 0.271 102 P C -0.981 176.291 177.300 -0.047 0.000 1.216 102 P CA -0.140 62.934 63.100 -0.044 0.000 0.776 102 P CB 0.698 32.362 31.700 -0.060 0.000 0.881 103 K N 3.747 124.117 120.400 -0.050 0.000 2.316 103 K HA 0.377 4.697 4.320 -0.000 0.000 0.289 103 K C -0.125 176.437 176.600 -0.064 0.000 1.070 103 K CA -0.421 55.838 56.287 -0.048 0.000 0.928 103 K CB -0.387 32.089 32.500 -0.040 0.000 1.039 103 K HN 0.511 nan 8.250 nan 0.000 0.480 104 L N 2.076 123.263 121.223 -0.061 0.000 2.322 104 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 104 L C -0.661 176.173 176.870 -0.059 0.000 1.014 104 L CA -1.501 53.294 54.840 -0.077 0.000 0.815 104 L CB 2.056 44.068 42.059 -0.078 0.000 1.247 104 L HN 0.385 nan 8.230 nan 0.000 0.421 105 V N 1.738 121.613 119.914 -0.065 0.000 2.376 105 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 105 V C -0.711 175.366 176.094 -0.029 0.000 1.015 105 V CA -0.513 61.764 62.300 -0.039 0.000 0.834 105 V CB 1.841 33.645 31.823 -0.032 0.000 1.001 105 V HN 0.626 nan 8.190 nan 0.000 0.428 106 D N 4.361 124.760 120.400 -0.002 0.000 2.329 106 D HA 0.389 5.029 4.640 -0.000 0.000 0.232 106 D C 0.487 176.825 176.300 0.063 0.000 1.088 106 D CA -0.235 53.794 54.000 0.048 0.000 0.835 106 D CB 1.852 42.678 40.800 0.042 0.000 1.078 106 D HN 0.441 nan 8.370 nan 0.000 0.495 107 L N 2.997 124.288 121.223 0.112 0.000 2.607 107 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 107 L C 1.592 178.510 176.870 0.080 0.000 1.123 107 L CA -0.103 54.790 54.840 0.088 0.000 0.890 107 L CB -0.054 42.062 42.059 0.094 0.000 1.103 107 L HN 0.232 nan 8.230 nan 0.000 0.468 108 K N 0.000 120.436 120.400 0.059 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 108 K CB 0.000 32.276 32.500 -0.374 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543