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 1ap2_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScKSSQSLL NSGNQKNYLT WYQQKPGQPP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcQNDYSY DATA SEQUENCE PLTFGAGTKL EPG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.027 54.000 0.044 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 I N 2.260 122.856 120.570 0.043 0.000 2.416 2 I HA 0.199 4.370 4.170 0.001 0.000 0.288 2 I C 0.501 176.636 176.117 0.029 0.000 1.051 2 I CA -0.602 60.719 61.300 0.034 0.000 1.375 2 I CB 1.607 39.627 38.000 0.033 0.000 1.407 2 I HN 0.179 nan 8.210 nan 0.000 0.516 3 V N 7.567 127.500 119.914 0.030 0.000 2.439 3 V HA 0.351 4.471 4.120 0.001 0.000 0.282 3 V C 0.260 176.375 176.094 0.036 0.000 1.039 3 V CA -0.557 61.764 62.300 0.035 0.000 0.913 3 V CB 1.433 33.279 31.823 0.038 0.000 0.983 3 V HN 0.552 nan 8.190 nan 0.000 0.460 4 M N 4.080 123.703 119.600 0.038 0.000 2.149 4 M HA 0.414 4.895 4.480 0.001 0.000 0.342 4 M C -0.264 176.076 176.300 0.067 0.000 1.068 4 M CA -0.123 55.199 55.300 0.037 0.000 0.991 4 M CB 1.094 33.698 32.600 0.007 0.000 1.596 4 M HN 0.484 nan 8.290 nan 0.000 0.439 5 T N 4.191 118.790 114.554 0.075 0.000 2.786 5 T HA 0.502 4.853 4.350 0.001 0.000 0.283 5 T C 0.008 174.776 174.700 0.113 0.000 0.992 5 T CA -0.610 61.544 62.100 0.091 0.000 0.954 5 T CB 1.575 70.491 68.868 0.079 0.000 0.934 5 T HN 0.520 nan 8.240 nan 0.000 0.440 6 Q N 1.495 121.375 119.800 0.133 0.000 2.240 6 Q HA 0.819 5.160 4.340 0.001 0.000 0.260 6 Q C -0.429 175.656 176.000 0.141 0.000 1.018 6 Q CA -1.070 54.833 55.803 0.166 0.000 0.898 6 Q CB 2.052 30.914 28.738 0.207 0.000 1.301 6 Q HN 0.695 nan 8.270 nan 0.000 0.469 7 S N 0.082 115.870 115.700 0.146 0.000 2.606 7 S HA 0.428 4.899 4.470 0.001 0.000 0.290 7 S C -3.066 171.593 174.600 0.098 0.000 1.103 7 S CA -1.087 57.177 58.200 0.107 0.000 0.870 7 S CB 1.529 64.781 63.200 0.087 0.000 1.077 7 S HN 0.318 nan 8.310 nan 0.000 0.448 8 P HA 0.370 nan 4.420 nan 0.000 0.282 8 P C 0.896 178.239 177.300 0.072 0.000 1.249 8 P CA -0.542 62.596 63.100 0.063 0.000 0.806 8 P CB 0.985 32.711 31.700 0.043 0.000 0.984 9 S N -0.200 115.543 115.700 0.070 0.000 2.400 9 S HA -0.054 4.416 4.470 0.001 0.000 0.232 9 S C 0.890 175.526 174.600 0.060 0.000 1.025 9 S CA 0.956 59.200 58.200 0.072 0.000 0.993 9 S CB -0.398 62.843 63.200 0.067 0.000 0.808 9 S HN 0.518 nan 8.310 nan 0.000 0.478 10 S N -0.236 115.494 115.700 0.050 0.000 2.546 10 S HA 0.740 5.211 4.470 0.001 0.000 0.274 10 S C -1.310 173.311 174.600 0.035 0.000 1.121 10 S CA -0.734 57.492 58.200 0.043 0.000 0.887 10 S CB 1.756 64.979 63.200 0.037 0.000 1.094 10 S HN 0.317 nan 8.310 nan 0.000 0.474 11 L N 3.021 124.264 121.223 0.032 0.000 2.617 11 L HA 0.298 4.639 4.340 0.001 0.000 0.259 11 L C 0.046 176.927 176.870 0.018 0.000 0.995 11 L CA -0.425 54.427 54.840 0.020 0.000 0.899 11 L CB 1.744 43.809 42.059 0.009 0.000 1.181 11 L HN 0.826 nan 8.230 nan 0.000 0.437 12 T N 0.966 115.530 114.554 0.016 0.000 2.928 12 T HA 0.449 4.800 4.350 0.001 0.000 0.305 12 T C 0.054 174.758 174.700 0.007 0.000 1.035 12 T CA -0.204 61.905 62.100 0.015 0.000 1.145 12 T CB 0.962 69.837 68.868 0.012 0.000 0.963 12 T HN 0.374 nan 8.240 nan 0.000 0.545 13 V N 0.382 120.300 119.914 0.007 0.000 3.160 13 V HA 0.899 5.020 4.120 0.001 0.000 0.310 13 V C -0.188 175.905 176.094 -0.002 0.000 1.181 13 V CA -0.952 61.347 62.300 -0.002 0.000 1.047 13 V CB 1.765 33.583 31.823 -0.008 0.000 1.068 13 V HN 1.004 nan 8.190 nan 0.000 0.441 14 T N 1.220 115.768 114.554 -0.010 0.000 2.908 14 T HA 0.755 5.106 4.350 0.001 0.000 0.290 14 T C -0.014 174.677 174.700 -0.015 0.000 1.034 14 T CA 0.156 62.251 62.100 -0.009 0.000 1.010 14 T CB 1.542 70.404 68.868 -0.011 0.000 1.068 14 T HN 1.492 nan 8.240 nan 0.000 0.481 15 A N 1.247 124.060 122.820 -0.012 0.000 2.505 15 A HA 0.516 4.837 4.320 0.001 0.000 0.271 15 A C 1.461 179.030 177.584 -0.025 0.000 1.112 15 A CA 0.692 52.719 52.037 -0.017 0.000 0.781 15 A CB -1.168 17.826 19.000 -0.010 0.000 1.059 15 A HN 1.478 nan 8.150 nan 0.000 0.508 16 G N 2.086 110.863 108.800 -0.038 0.000 2.316 16 G HA2 -0.156 3.805 3.960 0.001 0.000 0.203 16 G HA3 -0.156 3.805 3.960 0.001 0.000 0.203 16 G C 0.047 174.916 174.900 -0.052 0.000 0.999 16 G CA 0.069 45.142 45.100 -0.044 0.000 0.649 16 G HN 0.751 nan 8.290 nan 0.000 0.489 17 E N 1.133 121.304 120.200 -0.049 0.000 2.383 17 E HA 0.400 4.750 4.350 0.001 0.000 0.264 17 E C 0.223 176.780 176.600 -0.072 0.000 1.050 17 E CA -0.157 56.212 56.400 -0.052 0.000 0.896 17 E CB 1.007 30.682 29.700 -0.042 0.000 0.982 17 E HN 0.331 nan 8.360 nan 0.000 0.424 18 K N 2.225 122.582 120.400 -0.072 0.000 2.201 18 K HA 0.310 4.631 4.320 0.001 0.000 0.278 18 K C -1.071 175.476 176.600 -0.088 0.000 1.027 18 K CA -0.468 55.765 56.287 -0.090 0.000 0.909 18 K CB 1.246 33.699 32.500 -0.078 0.000 1.062 18 K HN 0.317 nan 8.250 nan 0.000 0.465 19 V N 2.836 122.681 119.914 -0.115 0.000 2.656 19 V HA 0.532 4.653 4.120 0.001 0.000 0.307 19 V C -1.065 174.952 176.094 -0.129 0.000 1.051 19 V CA -0.273 61.960 62.300 -0.112 0.000 0.893 19 V CB 1.996 33.745 31.823 -0.125 0.000 0.999 19 V HN 0.926 nan 8.190 nan 0.000 0.426 20 T N 6.169 120.666 114.554 -0.095 0.000 2.895 20 T HA 0.678 5.029 4.350 0.001 0.000 0.283 20 T C -0.383 174.272 174.700 -0.075 0.000 1.014 20 T CA -0.440 61.609 62.100 -0.085 0.000 1.037 20 T CB 1.577 70.418 68.868 -0.043 0.000 1.006 20 T HN 0.796 nan 8.240 nan 0.000 0.468 21 M N 2.566 122.118 119.600 -0.080 0.000 2.204 21 M HA 0.418 4.899 4.480 0.001 0.000 0.293 21 M C -0.470 175.915 176.300 0.142 0.000 0.994 21 M CA -0.502 54.791 55.300 -0.012 0.000 0.925 21 M CB 1.935 34.442 32.600 -0.155 0.000 1.577 21 M HN 0.710 nan 8.290 nan 0.000 0.439 22 S N 3.415 119.230 115.700 0.191 0.000 2.442 22 S HA 0.633 5.103 4.470 0.001 0.000 0.297 22 S C -1.169 173.614 174.600 0.305 0.000 1.131 22 S CA -0.538 57.803 58.200 0.236 0.000 1.092 22 S CB 1.017 64.302 63.200 0.142 0.000 0.998 22 S HN 0.867 nan 8.310 nan 0.000 0.478 23 c N 6.309 125.123 118.600 0.357 0.000 2.397 23 c HA 0.731 5.302 4.570 0.001 0.000 0.325 23 c C -1.076 173.162 174.090 0.248 0.000 1.201 23 c CA -0.579 55.900 56.329 0.251 0.000 1.377 23 c CB -0.211 42.354 42.510 0.091 0.000 2.038 23 c HN 1.016 nan 8.230 nan 0.000 0.457 24 K N 3.887 124.391 120.400 0.174 0.000 2.371 24 K HA 0.686 5.007 4.320 0.001 0.000 0.251 24 K C -0.357 176.319 176.600 0.127 0.000 0.934 24 K CA -0.225 56.165 56.287 0.171 0.000 0.798 24 K CB 2.302 34.869 32.500 0.112 0.000 1.204 24 K HN 0.803 nan 8.250 nan 0.000 0.427 25 S N -0.466 115.319 115.700 0.142 0.000 2.651 25 S HA 0.169 4.640 4.470 0.001 0.000 0.291 25 S C 0.956 175.592 174.600 0.060 0.000 1.141 25 S CA -0.669 57.582 58.200 0.085 0.000 1.027 25 S CB 1.628 64.878 63.200 0.084 0.000 1.043 25 S HN 0.649 nan 8.310 nan 0.000 0.530 26 S N 0.394 116.118 115.700 0.040 0.000 2.489 26 S HA 0.083 4.553 4.470 0.001 0.000 0.228 26 S C 0.382 174.993 174.600 0.018 0.000 0.995 26 S CA -0.079 58.138 58.200 0.029 0.000 0.934 26 S CB -0.530 62.686 63.200 0.027 0.000 0.771 26 S HN 0.806 nan 8.310 nan 0.000 0.522 27 Q N 0.535 120.343 119.800 0.013 0.000 2.501 27 Q HA 0.533 4.874 4.340 0.001 0.000 0.288 27 Q C -1.185 174.794 176.000 -0.035 0.000 1.051 27 Q CA -0.773 55.022 55.803 -0.013 0.000 0.788 27 Q CB 1.755 30.484 28.738 -0.016 0.000 1.469 27 Q HN 0.201 nan 8.270 nan 0.000 0.416 28 S N 0.630 116.280 115.700 -0.083 0.000 2.564 28 S HA 0.266 4.736 4.470 0.001 0.000 0.278 28 S C 0.128 174.538 174.600 -0.316 0.000 1.333 28 S CA -0.411 57.718 58.200 -0.119 0.000 1.048 28 S CB 0.142 63.268 63.200 -0.124 0.000 0.900 28 S HN 0.571 nan 8.310 nan 0.000 0.505 29 L N 4.593 125.674 121.223 -0.236 0.000 3.062 29 L HA 0.407 4.748 4.340 0.001 0.000 0.255 29 L C 0.048 176.746 176.870 -0.287 0.000 1.274 29 L CA -0.194 54.388 54.840 -0.429 0.000 1.047 29 L CB -0.049 41.962 42.059 -0.081 0.000 1.402 29 L HN 0.510 nan 8.230 nan 0.000 0.550 30 L N 1.459 122.505 121.223 -0.295 0.000 2.305 30 L HA 0.286 4.626 4.340 0.001 0.000 0.281 30 L C 0.033 176.869 176.870 -0.056 0.000 1.085 30 L CA -0.016 54.775 54.840 -0.081 0.000 0.813 30 L CB 1.250 43.277 42.059 -0.055 0.000 1.157 30 L HN 0.283 nan 8.230 nan 0.000 0.436 31 N N 1.963 120.715 118.700 0.088 0.000 2.439 31 N HA 0.038 4.779 4.740 0.001 0.000 0.249 31 N C 0.904 176.439 175.510 0.042 0.000 1.003 31 N CA -0.156 52.950 53.050 0.093 0.000 0.942 31 N CB 1.487 40.021 38.487 0.078 0.000 1.115 31 N HN 0.694 nan 8.380 nan 0.000 0.505 32 S N 2.473 118.191 115.700 0.031 0.000 2.383 32 S HA -0.139 4.331 4.470 0.001 0.000 0.229 32 S C 1.922 176.525 174.600 0.006 0.000 1.030 32 S CA 1.170 59.376 58.200 0.010 0.000 1.002 32 S CB -0.509 62.697 63.200 0.010 0.000 0.829 32 S HN 0.652 nan 8.310 nan 0.000 0.467 33 G N 3.221 112.028 108.800 0.011 0.000 2.421 33 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 33 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 33 G C 1.293 176.198 174.900 0.008 0.000 1.171 33 G CA 0.942 46.049 45.100 0.012 0.000 0.775 33 G HN 0.820 nan 8.290 nan 0.000 0.543 34 N N -1.694 117.009 118.700 0.005 0.000 2.197 34 N HA 0.046 4.787 4.740 0.001 0.000 0.201 34 N C -0.016 175.440 175.510 -0.090 0.000 1.148 34 N CA 0.057 53.081 53.050 -0.044 0.000 0.883 34 N CB 0.383 38.825 38.487 -0.074 0.000 1.012 34 N HN -0.004 nan 8.380 nan 0.000 0.507 35 Q N 0.117 119.886 119.800 -0.051 0.000 2.470 35 Q HA -0.118 4.223 4.340 0.001 0.000 0.294 35 Q C -1.146 174.788 176.000 -0.111 0.000 1.356 35 Q CA 1.087 56.857 55.803 -0.056 0.000 0.805 35 Q CB -1.346 27.360 28.738 -0.054 0.000 1.157 35 Q HN 0.436 nan 8.270 nan 0.000 0.431 36 K N 0.545 120.872 120.400 -0.123 0.000 2.345 36 K HA 0.428 4.749 4.320 0.001 0.000 0.255 36 K C -0.487 176.122 176.600 0.015 0.000 0.934 36 K CA -0.514 55.592 56.287 -0.303 0.000 0.801 36 K CB 0.973 32.901 32.500 -0.953 0.000 1.137 36 K HN 0.099 nan 8.250 nan 0.000 0.424 37 N N 2.310 121.034 118.700 0.041 0.000 2.406 37 N HA 0.096 4.837 4.740 0.001 0.000 0.251 37 N C -1.032 174.647 175.510 0.280 0.000 1.069 37 N CA -0.272 52.917 53.050 0.233 0.000 0.947 37 N CB 0.312 39.012 38.487 0.355 0.000 1.111 37 N HN 0.363 nan 8.380 nan 0.000 0.497 38 Y N 2.798 123.200 120.300 0.170 0.000 2.603 38 Y HA 0.205 4.755 4.550 0.001 0.000 0.341 38 Y C -0.160 175.759 175.900 0.032 0.000 1.272 38 Y CA -0.383 57.870 58.100 0.255 0.000 1.891 38 Y CB -0.373 38.286 38.460 0.331 0.000 1.910 38 Y HN 0.416 nan 8.280 nan 0.000 0.432 39 L N 1.796 123.001 121.223 -0.030 0.000 2.409 39 L HA 0.728 5.069 4.340 0.001 0.000 0.272 39 L C -0.275 176.438 176.870 -0.260 0.000 0.980 39 L CA -0.389 54.262 54.840 -0.315 0.000 0.826 39 L CB 2.024 43.583 42.059 -0.834 0.000 1.268 39 L HN 0.244 nan 8.230 nan 0.000 0.407 40 T N 0.567 114.938 114.554 -0.305 0.000 2.908 40 T HA 0.610 4.961 4.350 0.001 0.000 0.290 40 T C -1.187 173.263 174.700 -0.417 0.000 1.034 40 T CA -0.404 61.533 62.100 -0.272 0.000 1.010 40 T CB 0.973 69.679 68.868 -0.270 0.000 1.068 40 T HN 0.582 nan 8.240 nan 0.000 0.481 41 W N 1.426 122.583 121.300 -0.240 0.000 2.551 41 W HA 0.668 5.329 4.660 0.001 0.000 0.330 41 W C -1.155 175.196 176.519 -0.279 0.000 1.063 41 W CA -0.697 56.574 57.345 -0.125 0.000 1.222 41 W CB 1.399 30.854 29.460 -0.009 0.000 1.349 41 W HN 0.603 nan 8.180 nan 0.000 0.536 42 Y N 1.316 121.882 120.300 0.442 0.000 2.462 42 Y HA 0.306 4.856 4.550 0.001 0.000 0.346 42 Y C -0.189 175.821 175.900 0.183 0.000 0.976 42 Y CA -1.389 56.883 58.100 0.288 0.000 1.044 42 Y CB 2.200 40.850 38.460 0.317 0.000 1.230 42 Y HN 0.260 nan 8.280 nan 0.000 0.455 43 Q N 3.468 123.365 119.800 0.163 0.000 2.381 43 Q HA 0.281 4.622 4.340 0.001 0.000 0.263 43 Q C -1.404 174.543 176.000 -0.089 0.000 1.030 43 Q CA -0.675 55.004 55.803 -0.207 0.000 0.772 43 Q CB 1.425 29.953 28.738 -0.351 0.000 1.232 43 Q HN 0.803 nan 8.270 nan 0.000 0.476 44 Q N 3.883 123.633 119.800 -0.084 0.000 2.348 44 Q HA 0.341 4.682 4.340 0.001 0.000 0.265 44 Q C -1.309 174.652 176.000 -0.065 0.000 0.998 44 Q CA -0.516 55.281 55.803 -0.010 0.000 0.831 44 Q CB 1.297 30.106 28.738 0.118 0.000 1.251 44 Q HN 0.369 nan 8.270 nan 0.000 0.456 45 K N 3.605 123.975 120.400 -0.050 0.000 2.090 45 K HA 0.433 4.753 4.320 0.001 0.000 0.250 45 K C -2.390 174.201 176.600 -0.016 0.000 1.004 45 K CA -1.842 54.421 56.287 -0.039 0.000 0.919 45 K CB 0.796 33.280 32.500 -0.026 0.000 1.045 45 K HN 0.448 nan 8.250 nan 0.000 0.471 46 P HA 0.063 nan 4.420 nan 0.000 0.271 46 P C 0.265 177.562 177.300 -0.004 0.000 1.226 46 P CA 0.391 63.489 63.100 -0.002 0.000 0.765 46 P CB 0.931 32.632 31.700 0.003 0.000 0.835 47 G N 2.211 111.007 108.800 -0.007 0.000 2.258 47 G HA2 -0.171 3.790 3.960 0.001 0.000 0.233 47 G HA3 -0.171 3.790 3.960 0.001 0.000 0.233 47 G C -0.001 174.890 174.900 -0.015 0.000 1.006 47 G CA -0.257 44.836 45.100 -0.010 0.000 0.620 47 G HN 0.664 nan 8.290 nan 0.000 0.511 48 Q N 1.247 121.038 119.800 -0.015 0.000 2.248 48 Q HA 0.612 4.952 4.340 0.001 0.000 0.263 48 Q C -2.700 173.283 176.000 -0.028 0.000 1.007 48 Q CA -2.093 53.699 55.803 -0.019 0.000 0.877 48 Q CB 2.369 31.099 28.738 -0.013 0.000 1.315 48 Q HN 0.337 nan 8.270 nan 0.000 0.454 49 P HA 0.250 nan 4.420 nan 0.000 0.274 49 P C -2.489 174.784 177.300 -0.045 0.000 1.256 49 P CA -1.353 61.712 63.100 -0.059 0.000 0.795 49 P CB -0.677 30.987 31.700 -0.061 0.000 1.038 50 P HA 0.159 nan 4.420 nan 0.000 0.268 50 P C -0.486 176.858 177.300 0.075 0.000 1.208 50 P CA 0.311 63.395 63.100 -0.028 0.000 0.777 50 P CB 0.200 31.748 31.700 -0.254 0.000 0.875 51 K N 2.335 122.843 120.400 0.180 0.000 2.463 51 K HA 0.389 4.710 4.320 0.001 0.000 0.255 51 K C -1.075 175.674 176.600 0.249 0.000 0.942 51 K CA -0.873 55.512 56.287 0.164 0.000 0.814 51 K CB 0.534 33.066 32.500 0.054 0.000 1.122 51 K HN 0.165 nan 8.250 nan 0.000 0.425 52 L N 5.952 127.310 121.223 0.225 0.000 2.513 52 L HA 0.114 4.454 4.340 0.001 0.000 0.272 52 L C -0.242 176.632 176.870 0.007 0.000 1.187 52 L CA 0.661 55.539 54.840 0.063 0.000 0.895 52 L CB 0.096 42.182 42.059 0.045 0.000 1.147 52 L HN 0.974 nan 8.230 nan 0.000 0.483 53 L N 4.927 126.130 121.223 -0.035 0.000 2.488 53 L HA 0.350 4.691 4.340 0.001 0.000 0.186 53 L C 0.162 177.034 176.870 0.003 0.000 1.124 53 L CA 0.110 54.912 54.840 -0.062 0.000 0.838 53 L CB 0.263 42.238 42.059 -0.140 0.000 1.107 53 L HN 0.453 nan 8.230 nan 0.000 0.494 54 I N -1.068 119.539 120.570 0.062 0.000 2.730 54 I HA 0.286 4.456 4.170 0.001 0.000 0.298 54 I C -1.333 174.858 176.117 0.124 0.000 1.089 54 I CA -0.853 60.494 61.300 0.079 0.000 1.041 54 I CB 2.280 40.363 38.000 0.139 0.000 1.235 54 I HN -0.010 nan 8.210 nan 0.000 0.423 55 Y N 1.466 121.758 120.300 -0.012 0.000 2.609 55 Y HA 0.568 5.119 4.550 0.001 0.000 0.342 55 Y C -0.936 175.008 175.900 0.074 0.000 1.058 55 Y CA -1.762 56.288 58.100 -0.084 0.000 1.055 55 Y CB 0.640 38.947 38.460 -0.254 0.000 1.292 55 Y HN 0.597 nan 8.280 nan 0.000 0.476 56 W N 1.618 122.911 121.300 -0.011 0.000 5.121 56 W HA -0.228 4.432 4.660 0.000 0.000 0.372 56 W C 1.198 177.689 176.519 -0.047 0.000 1.394 56 W CA 2.481 59.771 57.345 -0.092 0.000 0.885 56 W CB -1.783 27.615 29.460 -0.103 0.000 2.520 56 W HN 1.680 nan 8.180 nan 0.000 1.455 57 A N -2.177 120.747 122.820 0.173 0.000 4.395 57 A HA -0.369 3.952 4.320 0.001 0.000 0.264 57 A C 1.671 179.404 177.584 0.248 0.000 0.822 57 A CA 3.797 55.967 52.037 0.220 0.000 1.118 57 A CB -1.812 17.406 19.000 0.364 0.000 1.060 57 A HN 1.668 nan 8.150 nan 0.000 0.780 58 S N -3.892 111.887 115.700 0.131 0.000 2.760 58 S HA 0.297 4.768 4.470 0.001 0.000 0.263 58 S C 0.140 174.713 174.600 -0.045 0.000 1.007 58 S CA 0.891 59.133 58.200 0.070 0.000 1.358 58 S CB -0.304 62.943 63.200 0.077 0.000 1.228 58 S HN 0.944 nan 8.310 nan 0.000 0.684 59 T N 3.691 118.128 114.554 -0.196 0.000 2.729 59 T HA 0.396 4.746 4.350 0.001 0.000 0.296 59 T C -0.051 174.359 174.700 -0.482 0.000 0.928 59 T CA -0.251 61.588 62.100 -0.435 0.000 1.045 59 T CB 0.643 68.991 68.868 -0.866 0.000 0.902 59 T HN 0.262 nan 8.240 nan 0.000 0.500 60 R N 2.531 122.907 120.500 -0.205 0.000 2.490 60 R HA 0.180 4.521 4.340 0.001 0.000 0.280 60 R C 0.588 176.889 176.300 0.000 0.000 1.077 60 R CA -0.496 55.560 56.100 -0.073 0.000 1.065 60 R CB 0.640 30.940 30.300 -0.000 0.000 1.003 60 R HN 0.572 nan 8.270 nan 0.000 0.470 61 E N 0.910 121.161 120.200 0.086 0.000 2.349 61 E HA 0.017 4.367 4.350 0.001 0.000 0.265 61 E C -0.282 176.367 176.600 0.082 0.000 1.064 61 E CA -0.022 56.471 56.400 0.156 0.000 0.886 61 E CB 1.555 31.329 29.700 0.123 0.000 1.036 61 E HN 0.410 nan 8.360 nan 0.000 0.413 62 S N 0.283 116.028 115.700 0.075 0.000 2.558 62 S HA 0.172 4.643 4.470 0.001 0.000 0.291 62 S C 1.173 175.800 174.600 0.044 0.000 1.306 62 S CA 1.244 59.475 58.200 0.051 0.000 1.056 62 S CB 0.064 63.287 63.200 0.039 0.000 0.836 62 S HN 0.724 nan 8.310 nan 0.000 0.504 63 G N 2.438 111.264 108.800 0.044 0.000 2.253 63 G HA2 -0.243 3.718 3.960 0.001 0.000 0.251 63 G HA3 -0.243 3.718 3.960 0.001 0.000 0.251 63 G C 0.206 175.143 174.900 0.062 0.000 0.998 63 G CA 0.132 45.260 45.100 0.046 0.000 0.621 63 G HN 0.952 nan 8.290 nan 0.000 0.524 64 V N 3.620 123.572 119.914 0.063 0.000 2.508 64 V HA 0.392 4.513 4.120 0.001 0.000 0.281 64 V C -1.072 175.117 176.094 0.159 0.000 1.041 64 V CA -0.874 61.480 62.300 0.091 0.000 1.016 64 V CB 1.122 32.969 31.823 0.040 0.000 0.984 64 V HN 0.238 nan 8.190 nan 0.000 0.478 65 P HA 0.159 nan 4.420 nan 0.000 0.269 65 P C 0.232 177.641 177.300 0.181 0.000 1.215 65 P CA -0.293 62.928 63.100 0.202 0.000 0.780 65 P CB 0.616 32.432 31.700 0.192 0.000 0.898 66 D N 0.756 121.197 120.400 0.069 0.000 2.264 66 D HA -0.129 4.512 4.640 0.001 0.000 0.208 66 D C 1.792 178.077 176.300 -0.026 0.000 0.966 66 D CA 0.837 54.856 54.000 0.032 0.000 0.864 66 D CB -0.296 40.507 40.800 0.005 0.000 0.933 66 D HN 0.485 nan 8.370 nan 0.000 0.499 67 R N 0.208 120.638 120.500 -0.118 0.000 2.249 67 R HA -0.126 4.215 4.340 0.001 0.000 0.230 67 R C -0.080 175.994 176.300 -0.376 0.000 1.121 67 R CA 0.651 56.581 56.100 -0.283 0.000 0.997 67 R CB -0.436 29.614 30.300 -0.416 0.000 0.867 67 R HN 0.003 nan 8.270 nan 0.000 0.465 68 F N 1.003 120.916 119.950 -0.060 0.000 2.371 68 F HA 0.293 4.821 4.527 0.001 0.000 0.363 68 F C 1.116 176.861 175.800 -0.092 0.000 1.122 68 F CA -0.428 57.516 58.000 -0.094 0.000 1.129 68 F CB 1.977 40.941 39.000 -0.060 0.000 1.173 68 F HN -0.160 nan 8.300 nan 0.000 0.489 69 T N 1.477 116.048 114.554 0.029 0.000 2.898 69 T HA 0.333 4.684 4.350 0.001 0.000 0.241 69 T C 0.735 175.436 174.700 0.001 0.000 1.024 69 T CA 0.818 62.920 62.100 0.003 0.000 1.174 69 T CB -0.471 68.381 68.868 -0.027 0.000 0.873 69 T HN 0.924 nan 8.240 nan 0.000 0.422 70 G N 1.775 110.549 108.800 -0.044 0.000 3.285 70 G HA2 0.122 4.083 3.960 0.001 0.000 0.685 70 G HA3 0.122 4.083 3.960 0.001 0.000 0.685 70 G C -0.174 174.785 174.900 0.099 0.000 0.938 70 G CA -0.117 44.982 45.100 -0.001 0.000 0.778 70 G HN 1.152 nan 8.290 nan 0.000 0.515 71 S N 1.435 117.242 115.700 0.179 0.000 2.643 71 S HA 1.119 5.590 4.470 0.001 0.000 0.270 71 S C 0.104 174.859 174.600 0.258 0.000 1.166 71 S CA 0.296 58.600 58.200 0.174 0.000 0.815 71 S CB 1.764 65.009 63.200 0.075 0.000 1.139 71 S HN 3.104 nan 8.310 nan 0.000 0.472 72 G N 0.388 109.257 108.800 0.115 0.000 2.350 72 G HA2 0.441 4.402 3.960 0.001 0.000 0.305 72 G HA3 0.441 4.402 3.960 0.001 0.000 0.305 72 G C -0.450 174.226 174.900 -0.373 0.000 1.479 72 G CA -0.051 44.961 45.100 -0.147 0.000 0.949 72 G HN 0.939 nan 8.290 nan 0.000 0.651 73 S N -0.992 114.323 115.700 -0.642 0.000 2.354 73 S HA 0.563 5.034 4.470 0.001 0.000 0.209 73 S C 1.901 176.179 174.600 -0.537 0.000 1.248 73 S CA 0.700 58.635 58.200 -0.442 0.000 1.211 73 S CB 0.180 63.197 63.200 -0.305 0.000 0.896 73 S HN 1.649 nan 8.310 nan 0.000 0.447 74 G N -0.804 107.800 108.800 -0.327 0.000 3.126 74 G HA2 0.304 4.265 3.960 0.001 0.000 0.224 74 G HA3 0.304 4.265 3.960 0.001 0.000 0.224 74 G C 0.612 175.501 174.900 -0.019 0.000 1.142 74 G CA 0.271 45.314 45.100 -0.096 0.000 0.759 74 G HN 0.551 nan 8.290 nan 0.000 0.550 75 T N -0.613 113.806 114.554 -0.225 0.000 3.304 75 T HA 0.131 4.482 4.350 0.001 0.000 0.269 75 T C -0.755 173.915 174.700 -0.050 0.000 0.895 75 T CA -0.191 61.919 62.100 0.016 0.000 0.948 75 T CB 0.527 69.392 68.868 -0.005 0.000 1.242 75 T HN 0.085 nan 8.240 nan 0.000 0.522 76 D N 1.472 121.680 120.400 -0.321 0.000 2.412 76 D HA 0.555 5.196 4.640 0.001 0.000 0.224 76 D C -1.019 175.047 176.300 -0.389 0.000 1.093 76 D CA -0.077 53.811 54.000 -0.188 0.000 0.850 76 D CB 0.502 41.230 40.800 -0.119 0.000 1.046 76 D HN 0.166 nan 8.370 nan 0.000 0.507 77 F N 0.542 120.557 119.950 0.108 0.000 2.541 77 F HA 0.667 5.194 4.527 0.001 0.000 0.331 77 F C 0.710 176.669 175.800 0.265 0.000 1.057 77 F CA -0.687 57.425 58.000 0.185 0.000 0.975 77 F CB 1.977 41.102 39.000 0.209 0.000 1.246 77 F HN -0.066 nan 8.300 nan 0.000 0.484 78 T N 2.852 117.689 114.554 0.472 0.000 2.993 78 T HA 0.396 4.747 4.350 0.001 0.000 0.312 78 T C -1.575 173.187 174.700 0.103 0.000 1.115 78 T CA -0.564 61.710 62.100 0.290 0.000 1.027 78 T CB 1.644 70.583 68.868 0.118 0.000 1.116 78 T HN 0.417 nan 8.240 nan 0.000 0.464 79 L N 2.824 123.908 121.223 -0.232 0.000 2.325 79 L HA 0.863 5.203 4.340 0.001 0.000 0.278 79 L C -0.534 176.117 176.870 -0.365 0.000 1.023 79 L CA -0.277 54.157 54.840 -0.677 0.000 0.811 79 L CB 1.822 42.924 42.059 -1.595 0.000 1.249 79 L HN 0.820 nan 8.230 nan 0.000 0.431 80 T N 4.253 118.639 114.554 -0.279 0.000 2.993 80 T HA 0.559 4.910 4.350 0.001 0.000 0.312 80 T C -1.079 173.495 174.700 -0.211 0.000 1.115 80 T CA -0.399 61.578 62.100 -0.206 0.000 1.027 80 T CB 1.143 69.930 68.868 -0.135 0.000 1.116 80 T HN 0.339 nan 8.240 nan 0.000 0.464 81 I N 4.906 125.327 120.570 -0.248 0.000 2.359 81 I HA 0.253 4.423 4.170 0.001 0.000 0.284 81 I C 1.675 177.645 176.117 -0.244 0.000 1.018 81 I CA -0.379 60.721 61.300 -0.333 0.000 1.173 81 I CB 1.650 39.425 38.000 -0.375 0.000 1.326 81 I HN 0.855 nan 8.210 nan 0.000 0.462 82 S N 2.567 118.133 115.700 -0.224 0.000 2.372 82 S HA -0.148 4.323 4.470 0.001 0.000 0.227 82 S C 0.945 175.461 174.600 -0.140 0.000 1.044 82 S CA 1.021 59.128 58.200 -0.156 0.000 1.050 82 S CB -0.212 62.905 63.200 -0.137 0.000 0.901 82 S HN 0.540 nan 8.310 nan 0.000 0.447 83 S N 0.540 116.141 115.700 -0.165 0.000 2.737 83 S HA 0.481 4.952 4.470 0.001 0.000 0.269 83 S C -0.708 173.805 174.600 -0.146 0.000 1.150 83 S CA -0.698 57.426 58.200 -0.128 0.000 1.077 83 S CB 1.571 64.713 63.200 -0.098 0.000 1.075 83 S HN 0.299 nan 8.310 nan 0.000 0.476 84 V N 5.404 125.243 119.914 -0.126 0.000 2.599 84 V HA 0.132 4.253 4.120 0.001 0.000 0.300 84 V C 0.231 176.288 176.094 -0.063 0.000 1.034 84 V CA 0.337 62.574 62.300 -0.105 0.000 1.115 84 V CB 0.757 32.538 31.823 -0.070 0.000 0.934 84 V HN 0.694 nan 8.190 nan 0.000 0.485 85 Q N 3.297 123.070 119.800 -0.044 0.000 2.306 85 Q HA 0.511 4.852 4.340 0.001 0.000 0.265 85 Q C 1.105 177.119 176.000 0.022 0.000 1.022 85 Q CA -0.186 55.610 55.803 -0.011 0.000 0.853 85 Q CB 1.911 30.645 28.738 -0.007 0.000 1.327 85 Q HN 0.750 nan 8.270 nan 0.000 0.449 86 A N 2.003 124.836 122.820 0.022 0.000 1.997 86 A HA -0.281 4.040 4.320 0.001 0.000 0.221 86 A C 1.754 179.368 177.584 0.051 0.000 1.172 86 A CA 2.252 54.308 52.037 0.032 0.000 0.645 86 A CB -0.469 18.545 19.000 0.023 0.000 0.813 86 A HN 0.861 nan 8.150 nan 0.000 0.454 87 E N -0.653 119.582 120.200 0.058 0.000 2.274 87 E HA -0.189 4.162 4.350 0.001 0.000 0.194 87 E C 0.450 177.121 176.600 0.119 0.000 0.996 87 E CA 1.119 57.564 56.400 0.075 0.000 0.840 87 E CB -0.415 29.329 29.700 0.074 0.000 0.772 87 E HN 0.465 nan 8.360 nan 0.000 0.491 88 D N 0.784 121.277 120.400 0.154 0.000 2.371 88 D HA -0.000 4.641 4.640 0.001 0.000 0.221 88 D C 0.242 176.705 176.300 0.271 0.000 0.986 88 D CA 0.265 54.431 54.000 0.277 0.000 0.899 88 D CB 0.006 40.954 40.800 0.246 0.000 0.902 88 D HN 0.143 nan 8.370 nan 0.000 0.530 89 L N 0.907 122.223 121.223 0.156 0.000 2.562 89 L HA 0.270 4.611 4.340 0.001 0.000 0.271 89 L C 0.691 177.618 176.870 0.096 0.000 1.167 89 L CA 0.377 55.294 54.840 0.129 0.000 0.917 89 L CB -0.711 41.393 42.059 0.075 0.000 1.187 89 L HN -0.012 nan 8.230 nan 0.000 0.482 90 A N 3.896 126.781 122.820 0.109 0.000 2.462 90 A HA 0.615 4.935 4.320 0.001 0.000 0.299 90 A C -1.484 176.066 177.584 -0.057 0.000 1.047 90 A CA -0.480 51.531 52.037 -0.044 0.000 0.581 90 A CB 0.495 19.366 19.000 -0.214 0.000 1.466 90 A HN 0.144 nan 8.150 nan 0.000 0.616 91 V N 0.454 120.229 119.914 -0.231 0.000 2.459 91 V HA 0.601 4.721 4.120 0.001 0.000 0.295 91 V C -1.458 174.360 176.094 -0.460 0.000 1.029 91 V CA -0.283 61.868 62.300 -0.248 0.000 0.874 91 V CB 1.100 32.744 31.823 -0.297 0.000 0.985 91 V HN 0.653 nan 8.190 nan 0.000 0.438 92 Y N 3.814 123.988 120.300 -0.210 0.000 2.328 92 Y HA 0.672 5.223 4.550 0.001 0.000 0.336 92 Y C -0.536 175.381 175.900 0.029 0.000 0.960 92 Y CA -0.762 57.339 58.100 0.003 0.000 1.134 92 Y CB 1.416 39.948 38.460 0.120 0.000 1.166 92 Y HN 0.529 nan 8.280 nan 0.000 0.464 93 Y N 1.751 122.354 120.300 0.505 0.000 2.429 93 Y HA 0.590 5.141 4.550 0.001 0.000 0.342 93 Y C 0.205 176.283 175.900 0.298 0.000 1.004 93 Y CA -1.545 56.798 58.100 0.405 0.000 1.075 93 Y CB 1.404 40.080 38.460 0.359 0.000 1.214 93 Y HN 0.730 nan 8.280 nan 0.000 0.455 94 c N 1.676 120.314 118.600 0.063 0.000 2.397 94 c HA 0.817 5.388 4.570 0.001 0.000 0.343 94 c C -0.665 173.301 174.090 -0.208 0.000 1.188 94 c CA -0.644 55.325 56.329 -0.600 0.000 1.992 94 c CB 1.435 43.199 42.510 -1.244 0.000 2.358 94 c HN 0.874 nan 8.230 nan 0.000 0.518 95 Q N 1.732 121.328 119.800 -0.340 0.000 2.359 95 Q HA 0.326 4.667 4.340 0.001 0.000 0.274 95 Q C -1.351 174.440 176.000 -0.348 0.000 1.074 95 Q CA -0.217 55.361 55.803 -0.374 0.000 0.810 95 Q CB 1.943 30.446 28.738 -0.390 0.000 1.342 95 Q HN 0.957 nan 8.270 nan 0.000 0.427 96 N N 2.199 120.712 118.700 -0.312 0.000 2.439 96 N HA 0.042 4.783 4.740 0.001 0.000 0.243 96 N C -0.799 174.650 175.510 -0.101 0.000 1.088 96 N CA 0.162 53.116 53.050 -0.159 0.000 0.940 96 N CB 0.728 39.160 38.487 -0.092 0.000 1.180 96 N HN 0.451 nan 8.380 nan 0.000 0.505 97 D N 2.186 122.582 120.400 -0.006 0.000 2.525 97 D HA 0.054 4.695 4.640 0.001 0.000 0.229 97 D C 0.159 176.591 176.300 0.221 0.000 1.202 97 D CA -0.124 53.917 54.000 0.068 0.000 0.828 97 D CB -0.177 40.658 40.800 0.059 0.000 1.008 97 D HN 0.668 nan 8.370 nan 0.000 0.493 98 Y N 0.395 120.720 120.300 0.040 0.000 2.343 98 Y HA 0.168 4.719 4.550 0.002 0.000 0.294 98 Y C 0.349 176.156 175.900 -0.155 0.000 1.122 98 Y CA 0.732 58.807 58.100 -0.041 0.000 1.173 98 Y CB 0.376 38.808 38.460 -0.047 0.000 1.077 98 Y HN -0.014 nan 8.280 nan 0.000 0.542 99 S N -2.172 113.444 115.700 -0.141 0.000 2.615 99 S HA 0.358 4.828 4.470 0.001 0.000 0.269 99 S C -1.769 172.778 174.600 -0.088 0.000 1.161 99 S CA -0.990 57.040 58.200 -0.284 0.000 0.817 99 S CB 0.738 63.806 63.200 -0.220 0.000 1.131 99 S HN 0.026 nan 8.310 nan 0.000 0.467 100 Y N 2.029 122.301 120.300 -0.047 0.000 2.346 100 Y HA 0.535 5.085 4.550 0.001 0.000 0.330 100 Y C -1.843 174.054 175.900 -0.006 0.000 1.178 100 Y CA -1.717 56.369 58.100 -0.024 0.000 1.331 100 Y CB -0.257 38.187 38.460 -0.026 0.000 1.253 100 Y HN 0.514 nan 8.280 nan 0.000 0.529 101 P HA 0.218 nan 4.420 nan 0.000 0.288 101 P C -1.081 176.298 177.300 0.133 0.000 1.267 101 P CA -0.694 62.505 63.100 0.165 0.000 0.815 101 P CB 0.963 32.705 31.700 0.070 0.000 0.989 102 L N 2.701 124.014 121.223 0.149 0.000 2.559 102 L HA 0.180 4.520 4.340 0.001 0.000 0.274 102 L C 1.091 177.944 176.870 -0.027 0.000 1.205 102 L CA 1.096 55.953 54.840 0.028 0.000 0.907 102 L CB -0.939 41.139 42.059 0.032 0.000 1.153 102 L HN 0.589 nan 8.230 nan 0.000 0.490 103 T N 0.536 115.011 114.554 -0.131 0.000 2.887 103 T HA 0.745 5.096 4.350 0.001 0.000 0.288 103 T C -0.363 174.193 174.700 -0.241 0.000 1.021 103 T CA -0.689 61.370 62.100 -0.068 0.000 1.000 103 T CB 1.387 70.251 68.868 -0.007 0.000 1.034 103 T HN 0.084 nan 8.240 nan 0.000 0.467 104 F N 0.046 119.985 119.950 -0.017 0.000 2.575 104 F HA 0.740 5.268 4.527 0.001 0.000 0.330 104 F C 1.108 176.913 175.800 0.009 0.000 1.056 104 F CA -0.636 57.349 58.000 -0.025 0.000 0.964 104 F CB 1.815 40.745 39.000 -0.116 0.000 1.258 104 F HN 0.983 nan 8.300 nan 0.000 0.484 105 G N -0.236 108.730 108.800 0.277 0.000 2.547 105 G HA2 0.465 4.426 3.960 0.001 0.000 0.291 105 G HA3 0.465 4.426 3.960 0.001 0.000 0.291 105 G C 0.407 175.503 174.900 0.327 0.000 1.211 105 G CA -0.227 45.015 45.100 0.237 0.000 0.950 105 G HN 0.856 nan 8.290 nan 0.000 0.504 106 A N -1.146 121.838 122.820 0.273 0.000 2.168 106 A HA 0.506 4.826 4.320 0.001 0.000 0.215 106 A C 1.538 179.360 177.584 0.397 0.000 1.152 106 A CA 1.466 53.673 52.037 0.283 0.000 0.716 106 A CB -0.967 18.140 19.000 0.178 0.000 0.794 106 A HN 2.567 nan 8.150 nan 0.000 0.465 107 G N -2.158 106.869 108.800 0.379 0.000 2.716 107 G HA2 -0.005 3.956 3.960 0.001 0.000 0.686 107 G HA3 -0.005 3.956 3.960 0.001 0.000 0.686 107 G C -0.376 174.546 174.900 0.036 0.000 1.337 107 G CA -0.287 44.833 45.100 0.033 0.000 0.829 107 G HN 0.648 nan 8.290 nan 0.000 0.599 108 T N 1.700 116.281 114.554 0.045 0.000 2.842 108 T HA 0.496 4.846 4.350 0.001 0.000 0.308 108 T C 0.372 175.131 174.700 0.098 0.000 1.041 108 T CA -0.390 61.772 62.100 0.103 0.000 0.964 108 T CB 1.250 70.209 68.868 0.152 0.000 0.972 108 T HN 0.796 nan 8.240 nan 0.000 0.460 109 K N 4.627 125.061 120.400 0.057 0.000 2.276 109 K HA 0.375 4.696 4.320 0.001 0.000 0.285 109 K C -0.756 175.895 176.600 0.084 0.000 1.062 109 K CA -0.352 55.971 56.287 0.060 0.000 0.918 109 K CB 0.139 32.658 32.500 0.031 0.000 1.055 109 K HN 0.491 nan 8.250 nan 0.000 0.477 110 L N 5.021 126.320 121.223 0.127 0.000 2.257 110 L HA 0.326 4.666 4.340 0.001 0.000 0.290 110 L C 0.201 177.117 176.870 0.075 0.000 1.044 110 L CA -0.457 54.444 54.840 0.102 0.000 0.810 110 L CB 1.036 43.185 42.059 0.149 0.000 1.193 110 L HN 0.696 nan 8.230 nan 0.000 0.425 111 E N 4.495 124.724 120.200 0.049 0.000 2.222 111 E HA 0.314 4.665 4.350 0.001 0.000 0.267 111 E C -1.892 174.725 176.600 0.030 0.000 0.963 111 E CA -1.742 54.681 56.400 0.037 0.000 0.837 111 E CB 2.112 31.830 29.700 0.030 0.000 1.183 111 E HN 0.285 nan 8.360 nan 0.000 0.403 112 P HA 0.067 nan 4.420 nan 0.000 0.222 112 P C 0.295 177.604 177.300 0.014 0.000 1.157 112 P CA 0.757 63.868 63.100 0.019 0.000 0.816 112 P CB 0.542 32.254 31.700 0.019 0.000 0.813 113 G N 0.000 108.809 108.800 0.015 0.000 5.446 113 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 113 G CA 0.000 45.107 45.100 0.012 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925