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 1niv_1_C DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHT 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 0.000 176.362 176.300 0.104 0.000 2.045 1 D CA 0.000 54.046 54.000 0.077 0.000 0.868 1 D CB 0.000 40.834 40.800 0.057 0.000 0.688 2 N N 2.142 120.907 118.700 0.107 0.000 2.238 2 N HA 0.189 4.929 4.740 0.000 0.000 0.235 2 N C -0.538 174.970 175.510 -0.004 0.000 1.209 2 N CA -0.020 53.094 53.050 0.106 0.000 0.879 2 N CB 0.494 39.090 38.487 0.181 0.000 1.136 2 N HN 0.391 nan 8.380 nan 0.000 0.517 3 I N 1.267 121.798 120.570 -0.066 0.000 2.478 3 I HA 0.276 4.446 4.170 0.000 0.000 0.287 3 I C -1.286 174.677 176.117 -0.258 0.000 1.042 3 I CA -1.076 60.075 61.300 -0.249 0.000 1.067 3 I CB 2.411 40.096 38.000 -0.525 0.000 1.233 3 I HN -0.093 nan 8.210 nan 0.000 0.431 4 L N 8.324 129.448 121.223 -0.165 0.000 2.262 4 L HA 0.459 4.799 4.340 0.000 0.000 0.288 4 L C -1.023 175.821 176.870 -0.043 0.000 1.035 4 L CA -0.080 54.752 54.840 -0.014 0.000 0.820 4 L CB 0.232 42.344 42.059 0.087 0.000 1.204 4 L HN 0.257 nan 8.230 nan 0.000 0.424 5 Y N 1.968 122.324 120.300 0.094 0.000 2.301 5 Y HA 0.368 4.918 4.550 0.000 0.000 0.328 5 Y C 1.205 177.173 175.900 0.114 0.000 1.242 5 Y CA -0.146 58.012 58.100 0.097 0.000 1.323 5 Y CB 0.795 39.298 38.460 0.073 0.000 1.266 5 Y HN 0.725 nan 8.280 nan 0.000 0.527 6 S N 0.532 116.406 115.700 0.291 0.000 2.546 6 S HA 0.346 4.816 4.470 0.000 0.000 0.290 6 S C 1.118 175.837 174.600 0.198 0.000 1.290 6 S CA 0.014 58.359 58.200 0.243 0.000 1.069 6 S CB 0.270 63.644 63.200 0.291 0.000 0.846 6 S HN 1.438 nan 8.310 nan 0.000 0.495 7 G N 1.699 110.603 108.800 0.172 0.000 2.176 7 G HA2 -0.181 3.779 3.960 0.000 0.000 0.232 7 G HA3 -0.181 3.779 3.960 0.000 0.000 0.232 7 G C -0.212 174.768 174.900 0.132 0.000 0.986 7 G CA 0.125 45.306 45.100 0.135 0.000 0.643 7 G HN 0.778 nan 8.290 nan 0.000 0.522 8 E N -0.259 120.040 120.200 0.164 0.000 2.259 8 E HA 0.733 5.083 4.350 0.000 0.000 0.257 8 E C -0.683 176.020 176.600 0.171 0.000 0.998 8 E CA -0.469 56.026 56.400 0.157 0.000 0.866 8 E CB 1.628 31.440 29.700 0.187 0.000 1.220 8 E HN 0.096 nan 8.360 nan 0.000 0.415 9 T N 1.016 115.665 114.554 0.157 0.000 3.172 9 T HA 0.281 4.631 4.350 0.000 0.000 0.320 9 T C -0.704 174.099 174.700 0.171 0.000 1.085 9 T CA -0.660 61.558 62.100 0.197 0.000 1.052 9 T CB 0.594 69.574 68.868 0.185 0.000 1.107 9 T HN 0.218 nan 8.240 nan 0.000 0.458 10 L N 2.994 124.338 121.223 0.202 0.000 2.281 10 L HA 0.444 4.784 4.340 0.000 0.000 0.285 10 L C 0.791 177.784 176.870 0.204 0.000 1.074 10 L CA -0.363 54.575 54.840 0.163 0.000 0.817 10 L CB 0.993 43.148 42.059 0.161 0.000 1.168 10 L HN 0.648 nan 8.230 nan 0.000 0.434 11 S N 0.906 116.699 115.700 0.154 0.000 2.652 11 S HA 0.265 4.736 4.470 0.000 0.000 0.267 11 S C 0.130 174.830 174.600 0.166 0.000 1.201 11 S CA -0.761 57.543 58.200 0.173 0.000 0.996 11 S CB 0.812 64.065 63.200 0.088 0.000 1.054 11 S HN 0.621 nan 8.310 nan 0.000 0.561 12 T N 1.477 116.126 114.554 0.158 0.000 2.902 12 T HA 0.417 4.767 4.350 0.000 0.000 0.301 12 T C 1.415 176.187 174.700 0.120 0.000 1.012 12 T CA 0.525 62.702 62.100 0.129 0.000 1.151 12 T CB 0.033 68.969 68.868 0.113 0.000 0.946 12 T HN 1.072 nan 8.240 nan 0.000 0.542 13 G N 2.482 111.357 108.800 0.126 0.000 2.234 13 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 13 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 13 G C 0.046 175.106 174.900 0.268 0.000 0.987 13 G CA 0.084 45.277 45.100 0.156 0.000 0.625 13 G HN 0.736 nan 8.290 nan 0.000 0.532 14 E N -0.315 120.015 120.200 0.216 0.000 2.345 14 E HA 0.623 4.973 4.350 0.000 0.000 0.259 14 E C 0.051 176.822 176.600 0.286 0.000 1.117 14 E CA 0.283 56.789 56.400 0.177 0.000 0.913 14 E CB 0.679 30.416 29.700 0.061 0.000 1.057 14 E HN 0.751 nan 8.360 nan 0.000 0.432 15 F N -1.938 118.075 119.950 0.104 0.000 2.741 15 F HA 0.440 4.967 4.527 0.000 0.000 0.311 15 F C -1.785 174.119 175.800 0.174 0.000 1.149 15 F CA -1.220 56.861 58.000 0.134 0.000 0.930 15 F CB 0.543 39.618 39.000 0.125 0.000 1.312 15 F HN 0.158 nan 8.300 nan 0.000 0.450 16 L N 2.706 124.157 121.223 0.380 0.000 2.375 16 L HA 0.596 4.936 4.340 0.000 0.000 0.268 16 L C -0.684 176.482 176.870 0.493 0.000 1.058 16 L CA -0.869 54.150 54.840 0.298 0.000 0.803 16 L CB 1.732 43.973 42.059 0.304 0.000 1.212 16 L HN 0.895 nan 8.230 nan 0.000 0.451 17 N N 1.143 120.081 118.700 0.397 0.000 2.598 17 N HA 0.342 5.082 4.740 0.000 0.000 0.263 17 N C -1.912 173.817 175.510 0.365 0.000 1.254 17 N CA -0.606 52.706 53.050 0.435 0.000 0.863 17 N CB 2.584 41.389 38.487 0.529 0.000 1.586 17 N HN 0.568 nan 8.380 nan 0.000 0.491 18 Y N 0.584 120.996 120.300 0.187 0.000 2.376 18 Y HA 0.433 4.983 4.550 0.000 0.000 0.321 18 Y C 0.578 176.435 175.900 -0.072 0.000 1.189 18 Y CA 0.799 58.958 58.100 0.099 0.000 1.069 18 Y CB 0.824 39.381 38.460 0.161 0.000 1.292 18 Y HN 1.146 nan 8.280 nan 0.000 0.430 19 G N 2.890 111.215 108.800 -0.793 0.000 2.622 19 G HA2 -0.372 3.588 3.960 0.000 0.000 0.307 19 G HA3 -0.372 3.588 3.960 0.000 0.000 0.307 19 G C 0.880 175.509 174.900 -0.451 0.000 1.226 19 G CA 0.883 45.562 45.100 -0.702 0.000 0.997 19 G HN 1.589 nan 8.290 nan 0.000 0.551 20 S N 0.061 115.408 115.700 -0.588 0.000 2.575 20 S HA 0.477 4.947 4.470 0.000 0.000 0.215 20 S C 0.443 175.033 174.600 -0.017 0.000 0.966 20 S CA 0.314 58.358 58.200 -0.260 0.000 0.911 20 S CB 0.154 63.247 63.200 -0.179 0.000 0.780 20 S HN 0.552 nan 8.310 nan 0.000 0.514 21 F N 2.230 122.254 119.950 0.124 0.000 2.410 21 F HA 0.604 5.131 4.527 0.000 0.000 0.348 21 F C 0.035 175.957 175.800 0.204 0.000 1.106 21 F CA -2.114 55.991 58.000 0.176 0.000 1.163 21 F CB 0.693 39.818 39.000 0.208 0.000 1.129 21 F HN -0.157 nan 8.300 nan 0.000 0.516 22 V N 4.494 124.662 119.914 0.423 0.000 2.524 22 V HA 0.240 4.360 4.120 0.000 0.000 0.297 22 V C -1.078 175.281 176.094 0.442 0.000 1.035 22 V CA -0.772 61.746 62.300 0.363 0.000 0.867 22 V CB 1.754 33.656 31.823 0.133 0.000 1.004 22 V HN 0.526 nan 8.190 nan 0.000 0.426 23 F N 6.538 126.658 119.950 0.283 0.000 2.351 23 F HA 0.605 5.132 4.527 0.000 0.000 0.362 23 F C -0.221 175.741 175.800 0.269 0.000 1.131 23 F CA -0.737 57.391 58.000 0.213 0.000 1.187 23 F CB 0.521 39.608 39.000 0.144 0.000 1.434 23 F HN 0.481 nan 8.300 nan 0.000 0.553 24 I N 6.973 127.595 120.570 0.086 0.000 2.392 24 I HA 0.346 4.516 4.170 0.000 0.000 0.295 24 I C -0.653 175.422 176.117 -0.070 0.000 0.985 24 I CA -1.162 60.201 61.300 0.105 0.000 1.221 24 I CB 1.462 39.562 38.000 0.166 0.000 1.366 24 I HN 0.600 nan 8.210 nan 0.000 0.467 25 M N 7.979 127.577 119.600 -0.005 0.000 2.261 25 M HA 0.312 4.792 4.480 0.000 0.000 0.349 25 M C -0.687 175.633 176.300 0.033 0.000 1.305 25 M CA 0.206 55.487 55.300 -0.032 0.000 1.240 25 M CB 0.296 32.915 32.600 0.031 0.000 1.394 25 M HN 0.521 nan 8.290 nan 0.000 0.438 26 Q N 1.527 121.332 119.800 0.007 0.000 2.396 26 Q HA 0.072 4.412 4.340 0.000 0.000 0.221 26 Q C 0.633 176.653 176.000 0.032 0.000 1.025 26 Q CA -0.276 55.546 55.803 0.032 0.000 0.946 26 Q CB 0.626 29.382 28.738 0.029 0.000 1.224 26 Q HN 0.728 nan 8.270 nan 0.000 0.539 27 E N 1.477 121.700 120.200 0.038 0.000 2.077 27 E HA -0.222 4.128 4.350 0.000 0.000 0.193 27 E C 0.959 177.575 176.600 0.027 0.000 0.989 27 E CA 1.964 58.387 56.400 0.039 0.000 0.800 27 E CB -0.076 29.644 29.700 0.034 0.000 0.746 27 E HN 0.696 nan 8.360 nan 0.000 0.452 28 D N -1.071 119.336 120.400 0.012 0.000 2.371 28 D HA -0.079 4.561 4.640 0.000 0.000 0.234 28 D C 0.270 176.562 176.300 -0.014 0.000 1.049 28 D CA 0.600 54.600 54.000 -0.000 0.000 0.907 28 D CB -0.622 40.174 40.800 -0.008 0.000 0.891 28 D HN 0.276 nan 8.370 nan 0.000 0.531 29 c N -0.791 117.801 118.600 -0.014 0.000 4.534 29 c HA -0.177 4.393 4.570 0.000 0.000 0.275 29 c C 0.139 174.179 174.090 -0.084 0.000 1.291 29 c CA -0.197 56.110 56.329 -0.036 0.000 1.876 29 c CB -3.097 39.397 42.510 -0.026 0.000 1.339 29 c HN 0.537 nan 8.230 nan 0.000 0.746 30 N N 1.037 119.680 118.700 -0.095 0.000 2.457 30 N HA 0.558 5.298 4.740 0.000 0.000 0.250 30 N C -0.698 174.693 175.510 -0.198 0.000 0.982 30 N CA -0.334 52.619 53.050 -0.162 0.000 0.941 30 N CB 0.727 39.132 38.487 -0.137 0.000 1.120 30 N HN 0.417 nan 8.380 nan 0.000 0.505 31 L N 5.246 126.287 121.223 -0.302 0.000 2.325 31 L HA 0.431 4.771 4.340 0.000 0.000 0.284 31 L C -1.055 175.606 176.870 -0.348 0.000 1.089 31 L CA -0.147 54.473 54.840 -0.366 0.000 0.836 31 L CB 0.389 42.178 42.059 -0.448 0.000 1.184 31 L HN 0.240 nan 8.230 nan 0.000 0.444 32 V N 5.667 125.402 119.914 -0.299 0.000 2.823 32 V HA 0.477 4.597 4.120 0.000 0.000 0.312 32 V C -0.650 175.336 176.094 -0.179 0.000 1.072 32 V CA -0.847 61.279 62.300 -0.290 0.000 0.937 32 V CB 1.929 33.456 31.823 -0.493 0.000 1.013 32 V HN 0.621 nan 8.190 nan 0.000 0.430 33 L N 4.156 125.352 121.223 -0.044 0.000 2.298 33 L HA 0.638 4.978 4.340 0.000 0.000 0.284 33 L C -1.322 175.524 176.870 -0.040 0.000 1.013 33 L CA 0.125 55.062 54.840 0.161 0.000 0.824 33 L CB 0.767 43.008 42.059 0.302 0.000 1.221 33 L HN 0.557 nan 8.230 nan 0.000 0.418 34 Y N 2.542 122.939 120.300 0.161 0.000 2.446 34 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 34 Y C -0.086 175.923 175.900 0.182 0.000 1.055 34 Y CA -0.593 57.582 58.100 0.124 0.000 1.101 34 Y CB 1.625 40.128 38.460 0.071 0.000 1.221 34 Y HN 0.501 nan 8.280 nan 0.000 0.460 35 D N 2.690 123.295 120.400 0.342 0.000 2.458 35 D HA 0.451 5.091 4.640 0.000 0.000 0.258 35 D C 0.185 176.631 176.300 0.245 0.000 1.134 35 D CA 0.149 54.359 54.000 0.350 0.000 0.915 35 D CB 0.099 41.065 40.800 0.276 0.000 1.028 35 D HN 0.497 nan 8.370 nan 0.000 0.508 36 V N 2.673 122.704 119.914 0.195 0.000 0.688 36 V HA -0.377 3.743 4.120 0.000 0.000 0.092 36 V C 1.458 177.585 176.094 0.055 0.000 0.820 36 V CA 1.674 64.022 62.300 0.080 0.000 3.106 36 V CB -1.221 30.637 31.823 0.058 0.000 0.214 36 V HN 0.679 nan 8.190 nan 0.000 0.138 37 D N 1.286 121.715 120.400 0.048 0.000 2.349 37 D HA 0.082 4.722 4.640 0.000 0.000 0.214 37 D C 0.433 176.822 176.300 0.149 0.000 1.063 37 D CA 0.378 54.391 54.000 0.022 0.000 0.847 37 D CB -0.004 40.789 40.800 -0.011 0.000 0.933 37 D HN 0.768 nan 8.370 nan 0.000 0.513 38 K N 1.603 122.118 120.400 0.192 0.000 2.258 38 K HA 0.393 4.713 4.320 0.000 0.000 0.284 38 K C -2.629 174.119 176.600 0.247 0.000 1.051 38 K CA -1.788 54.612 56.287 0.189 0.000 0.923 38 K CB 1.321 33.895 32.500 0.124 0.000 1.046 38 K HN -0.024 nan 8.250 nan 0.000 0.474 39 P HA 0.099 nan 4.420 nan 0.000 0.276 39 P C 0.019 177.291 177.300 -0.048 0.000 1.230 39 P CA -0.204 62.841 63.100 -0.093 0.000 0.776 39 P CB 0.704 32.332 31.700 -0.119 0.000 0.888 40 I N 0.089 120.621 120.570 -0.063 0.000 3.812 40 I HA 0.258 4.428 4.170 0.000 0.000 0.292 40 I C 0.272 176.448 176.117 0.099 0.000 1.206 40 I CA 0.601 61.918 61.300 0.028 0.000 1.370 40 I CB -0.359 37.670 38.000 0.048 0.000 1.328 40 I HN 0.434 nan 8.210 nan 0.000 0.453 41 W N 0.789 122.000 121.300 -0.149 0.000 3.075 41 W HA 0.653 5.313 4.660 0.000 0.000 0.334 41 W C -1.603 174.796 176.519 -0.200 0.000 1.243 41 W CA -0.468 56.799 57.345 -0.129 0.000 1.170 41 W CB 1.647 31.066 29.460 -0.069 0.000 1.452 41 W HN -0.013 nan 8.180 nan 0.000 0.572 42 A N 0.942 123.215 122.820 -0.912 0.000 2.590 42 A HA 0.417 4.737 4.320 0.000 0.000 0.296 42 A C 0.113 176.872 177.584 -1.375 0.000 1.050 42 A CA 0.031 51.546 52.037 -0.871 0.000 0.697 42 A CB 0.710 19.396 19.000 -0.525 0.000 1.277 42 A HN 0.958 nan 8.150 nan 0.000 0.411 43 T N -0.799 113.083 114.554 -1.120 0.000 3.085 43 T HA 0.060 4.410 4.350 0.000 0.000 0.263 43 T C 0.598 174.956 174.700 -0.570 0.000 1.127 43 T CA 0.861 62.317 62.100 -1.074 0.000 1.103 43 T CB -0.448 67.657 68.868 -1.271 0.000 0.921 43 T HN 1.073 nan 8.240 nan 0.000 0.510 44 N N 1.458 119.877 118.700 -0.469 0.000 2.740 44 N HA -0.131 4.609 4.740 0.000 0.000 0.248 44 N C 0.485 175.882 175.510 -0.188 0.000 1.062 44 N CA 1.377 54.257 53.050 -0.285 0.000 0.704 44 N CB -1.883 36.454 38.487 -0.250 0.000 0.968 44 N HN 0.860 nan 8.380 nan 0.000 0.547 45 T N -4.109 110.330 114.554 -0.191 0.000 3.129 45 T HA 0.343 4.693 4.350 0.000 0.000 0.267 45 T C 0.991 175.637 174.700 -0.091 0.000 1.018 45 T CA 0.102 62.136 62.100 -0.109 0.000 0.903 45 T CB 0.448 69.266 68.868 -0.083 0.000 1.067 45 T HN 0.377 nan 8.240 nan 0.000 0.549 46 G N 0.026 108.763 108.800 -0.105 0.000 2.380 46 G HA2 0.407 4.367 3.960 0.000 0.000 0.242 46 G HA3 0.407 4.367 3.960 0.000 0.000 0.242 46 G C 1.198 176.069 174.900 -0.048 0.000 1.298 46 G CA 0.074 45.130 45.100 -0.073 0.000 0.878 46 G HN 1.145 nan 8.290 nan 0.000 0.542 47 G N 1.292 110.074 108.800 -0.031 0.000 2.268 47 G HA2 -0.314 3.646 3.960 0.000 0.000 0.240 47 G HA3 -0.314 3.646 3.960 0.000 0.000 0.240 47 G C 1.355 176.247 174.900 -0.014 0.000 1.010 47 G CA 0.468 45.557 45.100 -0.019 0.000 0.618 47 G HN 0.736 nan 8.290 nan 0.000 0.516 48 L N 0.189 121.401 121.223 -0.018 0.000 2.450 48 L HA 0.232 4.572 4.340 0.000 0.000 0.224 48 L C 1.395 178.266 176.870 0.001 0.000 1.149 48 L CA 1.429 56.263 54.840 -0.009 0.000 0.816 48 L CB -0.271 41.781 42.059 -0.011 0.000 0.932 48 L HN 0.382 nan 8.230 nan 0.000 0.449 49 S N -2.392 113.309 115.700 0.002 0.000 2.761 49 S HA 0.528 4.998 4.470 0.000 0.000 0.290 49 S C -1.257 173.354 174.600 0.019 0.000 1.222 49 S CA -0.736 57.473 58.200 0.015 0.000 0.954 49 S CB 2.064 65.277 63.200 0.021 0.000 1.281 49 S HN 0.156 nan 8.310 nan 0.000 0.527 50 R N 0.061 120.582 120.500 0.035 0.000 2.668 50 R HA 0.582 4.922 4.340 0.000 0.000 0.272 50 R C -1.317 175.023 176.300 0.067 0.000 1.019 50 R CA 0.127 56.252 56.100 0.042 0.000 0.894 50 R CB 1.435 31.758 30.300 0.037 0.000 1.228 50 R HN 0.753 nan 8.270 nan 0.000 0.460 51 S N 0.728 116.474 115.700 0.077 0.000 3.711 51 S HA -0.184 4.286 4.470 0.000 0.000 0.374 51 S C 0.015 174.723 174.600 0.182 0.000 0.969 51 S CA 0.780 59.050 58.200 0.117 0.000 1.198 51 S CB -1.955 61.310 63.200 0.108 0.000 0.903 51 S HN 0.595 nan 8.310 nan 0.000 0.493 52 c N 1.242 119.925 118.600 0.138 0.000 2.396 52 c HA 0.861 5.431 4.570 0.000 0.000 0.359 52 c C 0.347 174.581 174.090 0.240 0.000 1.307 52 c CA -0.437 55.959 56.329 0.111 0.000 2.392 52 c CB 0.023 42.529 42.510 -0.007 0.000 2.245 52 c HN 0.727 nan 8.230 nan 0.000 0.615 53 F N 0.124 120.147 119.950 0.121 0.000 2.588 53 F HA 0.627 5.154 4.527 0.000 0.000 0.314 53 F C -1.118 174.781 175.800 0.166 0.000 1.134 53 F CA -1.285 56.790 58.000 0.125 0.000 0.961 53 F CB 0.337 39.408 39.000 0.120 0.000 1.239 53 F HN 0.321 nan 8.300 nan 0.000 0.448 54 L N 2.917 124.282 121.223 0.238 0.000 2.331 54 L HA 0.683 5.023 4.340 0.000 0.000 0.278 54 L C -0.213 176.843 176.870 0.310 0.000 1.106 54 L CA 0.445 55.405 54.840 0.199 0.000 0.824 54 L CB 1.176 43.336 42.059 0.168 0.000 1.142 54 L HN 0.827 nan 8.230 nan 0.000 0.443 55 S N 5.445 121.325 115.700 0.300 0.000 2.561 55 S HA 0.593 5.063 4.470 0.000 0.000 0.303 55 S C -0.665 174.082 174.600 0.246 0.000 1.110 55 S CA -0.784 57.619 58.200 0.339 0.000 1.034 55 S CB 0.906 64.410 63.200 0.505 0.000 1.010 55 S HN 0.692 nan 8.310 nan 0.000 0.482 56 M N 5.410 125.139 119.600 0.214 0.000 2.069 56 M HA 0.410 4.890 4.480 0.000 0.000 0.349 56 M C -0.418 175.978 176.300 0.161 0.000 1.194 56 M CA 0.126 55.524 55.300 0.164 0.000 1.081 56 M CB 0.578 33.275 32.600 0.161 0.000 1.500 56 M HN 0.645 nan 8.290 nan 0.000 0.438 57 Q N 1.978 121.851 119.800 0.122 0.000 2.260 57 Q HA 0.304 4.644 4.340 0.000 0.000 0.238 57 Q C 0.963 177.044 176.000 0.135 0.000 0.948 57 Q CA 0.070 55.949 55.803 0.126 0.000 0.895 57 Q CB 0.745 29.547 28.738 0.108 0.000 1.218 57 Q HN 0.828 nan 8.270 nan 0.000 0.470 58 T N -2.451 112.204 114.554 0.169 0.000 2.995 58 T HA -0.139 4.211 4.350 0.000 0.000 0.269 58 T C 1.024 175.905 174.700 0.303 0.000 1.091 58 T CA 1.221 63.470 62.100 0.248 0.000 1.128 58 T CB -0.157 68.808 68.868 0.162 0.000 0.891 58 T HN 0.722 nan 8.240 nan 0.000 0.492 59 D N 1.269 121.756 120.400 0.145 0.000 2.363 59 D HA 0.170 4.810 4.640 0.000 0.000 0.220 59 D C 1.705 177.945 176.300 -0.101 0.000 0.994 59 D CA 0.753 54.813 54.000 0.101 0.000 0.890 59 D CB -0.704 40.123 40.800 0.045 0.000 0.906 59 D HN 0.588 nan 8.370 nan 0.000 0.530 60 G N 0.071 108.620 108.800 -0.418 0.000 2.195 60 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 60 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 60 G C 0.056 174.661 174.900 -0.491 0.000 0.990 60 G CA -0.070 44.381 45.100 -1.082 0.000 0.639 60 G HN 0.517 nan 8.290 nan 0.000 0.514 61 N N 0.514 119.064 118.700 -0.250 0.000 2.458 61 N HA 0.464 5.204 4.740 0.000 0.000 0.270 61 N C -0.279 175.164 175.510 -0.111 0.000 1.102 61 N CA -0.434 52.511 53.050 -0.176 0.000 0.967 61 N CB 1.098 39.508 38.487 -0.129 0.000 1.078 61 N HN 0.285 nan 8.380 nan 0.000 0.471 62 L N 5.483 126.642 121.223 -0.106 0.000 2.270 62 L HA 0.411 4.751 4.340 0.000 0.000 0.286 62 L C -1.114 175.758 176.870 0.004 0.000 1.059 62 L CA -0.418 54.437 54.840 0.026 0.000 0.839 62 L CB 0.535 42.671 42.059 0.128 0.000 1.221 62 L HN 0.208 nan 8.230 nan 0.000 0.431 63 V N 5.285 125.191 119.914 -0.013 0.000 2.581 63 V HA 0.472 4.592 4.120 0.000 0.000 0.303 63 V C -0.248 175.761 176.094 -0.141 0.000 1.041 63 V CA -0.826 61.358 62.300 -0.193 0.000 0.907 63 V CB 2.045 33.532 31.823 -0.561 0.000 0.994 63 V HN 0.344 nan 8.190 nan 0.000 0.442 64 V N 4.971 124.819 119.914 -0.110 0.000 2.328 64 V HA 0.428 4.548 4.120 0.000 0.000 0.278 64 V C -0.887 174.992 176.094 -0.357 0.000 1.021 64 V CA -0.386 61.850 62.300 -0.107 0.000 0.838 64 V CB 0.792 32.667 31.823 0.087 0.000 0.999 64 V HN 0.720 nan 8.190 nan 0.000 0.447 65 Y N 4.117 124.127 120.300 -0.484 0.000 2.419 65 Y HA 0.484 5.034 4.550 0.000 0.000 0.328 65 Y C 0.686 176.224 175.900 -0.604 0.000 1.162 65 Y CA -0.909 56.837 58.100 -0.590 0.000 1.174 65 Y CB 1.311 39.252 38.460 -0.864 0.000 1.228 65 Y HN 0.743 nan 8.280 nan 0.000 0.473 66 N N 2.074 120.738 118.700 -0.061 0.000 2.476 66 N HA 0.288 5.028 4.740 0.000 0.000 0.276 66 N C -2.340 173.284 175.510 0.191 0.000 1.204 66 N CA -2.330 50.737 53.050 0.029 0.000 0.974 66 N CB 0.456 38.974 38.487 0.052 0.000 1.204 66 N HN 0.215 nan 8.380 nan 0.000 0.543 67 P HA -0.090 nan 4.420 nan 0.000 0.219 67 P C 0.345 177.765 177.300 0.199 0.000 1.146 67 P CA 1.219 64.486 63.100 0.279 0.000 0.808 67 P CB 0.024 31.825 31.700 0.169 0.000 0.779 68 S N -0.660 115.126 115.700 0.144 0.000 2.603 68 S HA 0.043 4.513 4.470 0.000 0.000 0.220 68 S C 0.840 175.507 174.600 0.111 0.000 0.967 68 S CA -0.124 58.138 58.200 0.103 0.000 0.920 68 S CB -0.980 62.265 63.200 0.076 0.000 0.773 68 S HN 0.263 nan 8.310 nan 0.000 0.529 69 N N 0.700 119.496 118.700 0.160 0.000 2.828 69 N HA -0.163 4.577 4.740 0.000 0.000 0.248 69 N C -0.085 175.552 175.510 0.212 0.000 1.044 69 N CA 0.647 53.780 53.050 0.138 0.000 0.851 69 N CB -0.560 37.948 38.487 0.034 0.000 1.136 69 N HN 0.456 nan 8.380 nan 0.000 0.572 70 K N 2.015 122.522 120.400 0.177 0.000 2.276 70 K HA 0.231 4.551 4.320 0.000 0.000 0.283 70 K C -2.474 174.222 176.600 0.160 0.000 1.044 70 K CA -1.224 55.154 56.287 0.151 0.000 0.944 70 K CB 0.948 33.496 32.500 0.080 0.000 1.012 70 K HN -0.078 nan 8.250 nan 0.000 0.472 71 P HA 0.029 nan 4.420 nan 0.000 0.276 71 P C 0.305 177.553 177.300 -0.088 0.000 1.243 71 P CA -0.265 62.750 63.100 -0.142 0.000 0.768 71 P CB 0.722 32.283 31.700 -0.231 0.000 0.856 72 I N 1.290 121.811 120.570 -0.081 0.000 2.867 72 I HA 0.154 4.324 4.170 0.000 0.000 0.265 72 I C 0.800 176.967 176.117 0.084 0.000 1.162 72 I CA 0.858 62.158 61.300 0.000 0.000 1.471 72 I CB -0.681 37.323 38.000 0.006 0.000 1.123 72 I HN 0.462 nan 8.210 nan 0.000 0.440 73 W N 0.242 121.442 121.300 -0.166 0.000 3.137 73 W HA 0.620 5.280 4.660 0.000 0.000 0.324 73 W C -1.757 174.669 176.519 -0.155 0.000 1.253 73 W CA -0.601 56.669 57.345 -0.126 0.000 1.183 73 W CB 1.321 30.727 29.460 -0.091 0.000 1.424 73 W HN -0.086 nan 8.180 nan 0.000 0.566 74 A N 1.364 123.473 122.820 -1.185 0.000 2.599 74 A HA 0.459 4.779 4.320 0.000 0.000 0.294 74 A C 0.099 176.791 177.584 -1.486 0.000 1.055 74 A CA -0.002 51.381 52.037 -1.089 0.000 0.683 74 A CB 0.893 19.561 19.000 -0.553 0.000 1.278 74 A HN 1.104 nan 8.150 nan 0.000 0.412 75 S N 1.127 116.231 115.700 -0.993 0.000 2.489 75 S HA -0.001 4.469 4.470 0.000 0.000 0.228 75 S C 0.708 175.087 174.600 -0.368 0.000 0.995 75 S CA 0.887 58.739 58.200 -0.579 0.000 0.934 75 S CB -0.330 62.730 63.200 -0.234 0.000 0.771 75 S HN 1.136 nan 8.310 nan 0.000 0.522 76 N N 0.909 119.394 118.700 -0.357 0.000 2.800 76 N HA -0.121 4.619 4.740 0.000 0.000 0.250 76 N C 0.252 175.657 175.510 -0.176 0.000 1.078 76 N CA 1.524 54.431 53.050 -0.239 0.000 0.804 76 N CB -2.244 36.116 38.487 -0.212 0.000 1.135 76 N HN 0.834 nan 8.380 nan 0.000 0.565 77 T N -2.485 111.957 114.554 -0.187 0.000 3.312 77 T HA 0.406 4.756 4.350 0.000 0.000 0.251 77 T C 1.038 175.632 174.700 -0.177 0.000 1.012 77 T CA 0.044 62.045 62.100 -0.166 0.000 0.925 77 T CB 0.174 68.932 68.868 -0.182 0.000 1.049 77 T HN 0.394 nan 8.240 nan 0.000 0.583 78 G N -0.820 107.893 108.800 -0.145 0.000 2.503 78 G HA2 0.546 4.506 3.960 0.000 0.000 0.257 78 G HA3 0.546 4.506 3.960 0.000 0.000 0.257 78 G C 0.566 175.427 174.900 -0.065 0.000 1.214 78 G CA -0.102 44.930 45.100 -0.113 0.000 0.839 78 G HN 0.637 nan 8.290 nan 0.000 0.559 79 G N 0.027 108.811 108.800 -0.027 0.000 3.815 79 G HA2 -0.092 3.868 3.960 0.000 0.000 0.112 79 G HA3 -0.092 3.868 3.960 0.000 0.000 0.112 79 G C 0.219 175.152 174.900 0.055 0.000 2.124 79 G CA 0.009 45.115 45.100 0.010 0.000 0.991 79 G HN 0.826 nan 8.290 nan 0.000 0.287 80 Q N 1.582 121.444 119.800 0.104 0.000 2.307 80 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 80 Q C -0.123 176.010 176.000 0.222 0.000 0.998 80 Q CA -0.381 55.511 55.803 0.149 0.000 0.923 80 Q CB 0.315 29.153 28.738 0.167 0.000 1.196 80 Q HN 0.416 nan 8.270 nan 0.000 0.416 81 N N 2.699 121.483 118.700 0.141 0.000 2.483 81 N HA 0.416 5.156 4.740 0.000 0.000 0.264 81 N C -0.445 175.127 175.510 0.104 0.000 1.197 81 N CA 1.084 54.220 53.050 0.144 0.000 0.927 81 N CB 0.709 39.244 38.487 0.081 0.000 1.065 81 N HN 0.744 nan 8.380 nan 0.000 0.461 82 G N 1.862 110.725 108.800 0.104 0.000 2.356 82 G HA2 0.078 4.038 3.960 0.000 0.000 0.281 82 G HA3 0.078 4.038 3.960 0.000 0.000 0.281 82 G C -1.703 173.104 174.900 -0.154 0.000 1.246 82 G CA -0.799 44.249 45.100 -0.087 0.000 0.889 82 G HN 0.568 nan 8.290 nan 0.000 0.486 83 N N 0.029 118.544 118.700 -0.308 0.000 2.438 83 N HA 0.730 5.470 4.740 0.000 0.000 0.282 83 N C -1.447 173.812 175.510 -0.419 0.000 1.037 83 N CA 0.005 52.932 53.050 -0.205 0.000 0.942 83 N CB 1.191 39.607 38.487 -0.119 0.000 1.136 83 N HN 0.426 nan 8.380 nan 0.000 0.481 84 Y N -0.895 119.459 120.300 0.090 0.000 2.609 84 Y HA 0.591 5.141 4.550 0.000 0.000 0.342 84 Y C -0.126 175.840 175.900 0.109 0.000 1.058 84 Y CA -1.083 57.073 58.100 0.094 0.000 1.055 84 Y CB 1.646 40.149 38.460 0.072 0.000 1.292 84 Y HN 0.220 nan 8.280 nan 0.000 0.476 85 V N -1.511 118.569 119.914 0.276 0.000 2.808 85 V HA 0.643 4.763 4.120 0.000 0.000 0.308 85 V C -1.286 174.863 176.094 0.092 0.000 1.099 85 V CA -1.149 61.225 62.300 0.124 0.000 0.920 85 V CB 1.194 33.045 31.823 0.047 0.000 1.014 85 V HN 0.943 nan 8.190 nan 0.000 0.425 86 C N 6.255 125.555 119.300 0.000 0.000 2.281 86 C HA 0.799 5.259 4.460 0.000 0.000 0.323 86 C C -0.200 174.733 174.990 -0.095 0.000 1.270 86 C CA -0.317 58.675 59.018 -0.043 0.000 1.559 86 C CB -1.139 26.588 27.740 -0.020 0.000 2.239 86 C HN 0.854 nan 8.230 nan 0.000 0.488 87 I N 6.440 126.957 120.570 -0.089 0.000 2.433 87 I HA 0.296 4.466 4.170 0.000 0.000 0.292 87 I C -0.336 175.685 176.117 -0.161 0.000 1.001 87 I CA -0.641 60.603 61.300 -0.093 0.000 1.119 87 I CB 1.773 39.776 38.000 0.005 0.000 1.289 87 I HN 0.424 nan 8.210 nan 0.000 0.438 88 L N 7.420 128.558 121.223 -0.142 0.000 2.387 88 L HA 0.297 4.637 4.340 0.000 0.000 0.267 88 L C 0.330 177.121 176.870 -0.132 0.000 1.197 88 L CA 0.171 54.926 54.840 -0.143 0.000 1.070 88 L CB -0.373 41.689 42.059 0.005 0.000 1.349 88 L HN 0.548 nan 8.230 nan 0.000 0.422 89 Q N 2.423 122.121 119.800 -0.171 0.000 2.539 89 Q HA -0.070 4.270 4.340 0.000 0.000 0.268 89 Q C 0.967 176.802 176.000 -0.273 0.000 1.109 89 Q CA 0.743 56.419 55.803 -0.210 0.000 0.968 89 Q CB 0.555 29.216 28.738 -0.127 0.000 1.309 89 Q HN 0.636 nan 8.270 nan 0.000 0.497 90 K N 0.517 120.686 120.400 -0.384 0.000 2.442 90 K HA -0.126 4.194 4.320 0.000 0.000 0.198 90 K C 0.202 176.899 176.600 0.161 0.000 1.042 90 K CA 1.465 57.582 56.287 -0.283 0.000 0.958 90 K CB 0.095 32.461 32.500 -0.223 0.000 0.766 90 K HN 0.547 nan 8.250 nan 0.000 0.474 91 D N 0.957 121.372 120.400 0.025 0.000 2.358 91 D HA 0.004 4.644 4.640 0.000 0.000 0.224 91 D C 0.001 176.211 176.300 -0.150 0.000 1.123 91 D CA -0.467 53.544 54.000 0.019 0.000 0.833 91 D CB 0.032 40.822 40.800 -0.018 0.000 0.946 91 D HN 0.237 nan 8.370 nan 0.000 0.505 92 R N -0.418 119.885 120.500 -0.328 0.000 3.322 92 R HA -0.193 4.147 4.340 0.000 0.000 0.266 92 R C -1.233 174.813 176.300 -0.423 0.000 1.072 92 R CA 0.272 55.901 56.100 -0.786 0.000 0.715 92 R CB -2.030 27.546 30.300 -1.207 0.000 1.199 92 R HN 0.286 nan 8.270 nan 0.000 0.421 93 N N 0.011 118.530 118.700 -0.301 0.000 2.430 93 N HA 0.274 5.014 4.740 0.000 0.000 0.290 93 N C -0.928 174.392 175.510 -0.316 0.000 1.063 93 N CA -0.500 52.380 53.050 -0.284 0.000 0.883 93 N CB 2.064 40.427 38.487 -0.208 0.000 1.465 93 N HN 0.039 nan 8.380 nan 0.000 0.493 94 V N 3.238 122.890 119.914 -0.437 0.000 2.432 94 V HA 0.448 4.568 4.120 0.000 0.000 0.271 94 V C 0.122 175.953 176.094 -0.438 0.000 1.046 94 V CA -0.456 61.520 62.300 -0.539 0.000 0.945 94 V CB 0.889 32.142 31.823 -0.949 0.000 0.992 94 V HN 0.386 nan 8.190 nan 0.000 0.471 95 V N 6.070 125.775 119.914 -0.348 0.000 2.823 95 V HA 0.549 4.669 4.120 0.000 0.000 0.312 95 V C -0.254 175.617 176.094 -0.373 0.000 1.072 95 V CA -0.648 61.420 62.300 -0.386 0.000 0.937 95 V CB 2.458 34.010 31.823 -0.452 0.000 1.013 95 V HN 0.651 nan 8.190 nan 0.000 0.430 96 I N 2.953 123.276 120.570 -0.411 0.000 2.412 96 I HA 0.525 4.695 4.170 0.000 0.000 0.296 96 I C -1.274 174.640 176.117 -0.340 0.000 0.987 96 I CA -0.510 60.644 61.300 -0.244 0.000 1.180 96 I CB 1.499 39.405 38.000 -0.158 0.000 1.340 96 I HN 0.521 nan 8.210 nan 0.000 0.455 97 Y N 2.944 123.288 120.300 0.073 0.000 2.499 97 Y HA 0.815 5.365 4.550 0.000 0.000 0.347 97 Y C 0.482 176.511 175.900 0.214 0.000 0.987 97 Y CA -0.671 57.488 58.100 0.099 0.000 1.044 97 Y CB 2.482 40.965 38.460 0.039 0.000 1.245 97 Y HN 0.700 nan 8.280 nan 0.000 0.461 98 G N 0.130 109.133 108.800 0.338 0.000 2.347 98 G HA2 0.367 4.327 3.960 0.000 0.000 0.303 98 G HA3 0.367 4.327 3.960 0.000 0.000 0.303 98 G C -0.961 173.999 174.900 0.100 0.000 1.481 98 G CA -0.739 44.428 45.100 0.111 0.000 0.914 98 G HN 0.628 nan 8.290 nan 0.000 0.638 99 T N -0.516 113.989 114.554 -0.083 0.000 2.729 99 T HA 0.511 4.861 4.350 0.000 0.000 0.298 99 T C 0.282 174.896 174.700 -0.143 0.000 1.013 99 T CA 0.024 61.927 62.100 -0.328 0.000 0.957 99 T CB 0.631 69.336 68.868 -0.271 0.000 1.130 99 T HN 0.840 nan 8.240 nan 0.000 0.526 100 D N -0.098 120.212 120.400 -0.151 0.000 2.389 100 D HA 0.121 4.761 4.640 0.000 0.000 0.247 100 D C 0.613 176.904 176.300 -0.014 0.000 1.128 100 D CA -0.689 53.277 54.000 -0.057 0.000 0.884 100 D CB 1.102 41.863 40.800 -0.065 0.000 1.194 100 D HN 0.292 nan 8.370 nan 0.000 0.441 101 R N 1.525 122.052 120.500 0.045 0.000 2.123 101 R HA 0.145 4.485 4.340 0.000 0.000 0.209 101 R C 0.160 176.568 176.300 0.181 0.000 1.078 101 R CA 0.233 56.386 56.100 0.089 0.000 1.028 101 R CB -0.260 30.095 30.300 0.090 0.000 0.939 101 R HN 0.675 nan 8.270 nan 0.000 0.463 102 W N -0.640 120.642 121.300 -0.030 0.000 3.062 102 W HA 0.606 5.266 4.660 0.000 0.000 0.336 102 W C -1.889 174.617 176.519 -0.022 0.000 1.224 102 W CA -0.707 56.623 57.345 -0.024 0.000 1.159 102 W CB 1.626 31.074 29.460 -0.020 0.000 1.454 102 W HN 0.079 nan 8.180 nan 0.000 0.569 103 A N 1.168 123.331 122.820 -1.095 0.000 2.594 103 A HA 0.435 4.755 4.320 0.000 0.000 0.296 103 A C 0.214 176.962 177.584 -1.393 0.000 1.061 103 A CA 0.033 51.449 52.037 -1.036 0.000 0.689 103 A CB 0.874 19.599 19.000 -0.458 0.000 1.280 103 A HN 0.991 nan 8.150 nan 0.000 0.406 104 T N -1.231 112.714 114.554 -1.015 0.000 3.072 104 T HA 0.339 4.689 4.350 0.000 0.000 0.266 104 T C 1.630 176.132 174.700 -0.330 0.000 1.127 104 T CA 1.358 63.100 62.100 -0.597 0.000 1.107 104 T CB -0.209 68.495 68.868 -0.273 0.000 0.910 104 T HN 2.684 nan 8.240 nan 0.000 0.513 105 G N 1.519 110.137 108.800 -0.304 0.000 2.175 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.265 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.265 105 G C 0.935 175.793 174.900 -0.070 0.000 0.979 105 G CA 0.937 45.940 45.100 -0.162 0.000 0.663 105 G HN 0.970 nan 8.290 nan 0.000 0.533 106 T N -1.713 112.796 114.554 -0.076 0.000 3.163 106 T HA 0.133 4.483 4.350 0.000 0.000 0.260 106 T C 1.066 175.751 174.700 -0.025 0.000 1.156 106 T CA 0.702 62.775 62.100 -0.045 0.000 1.072 106 T CB -0.154 68.684 68.868 -0.049 0.000 0.937 106 T HN 1.036 nan 8.240 nan 0.000 0.528 107 H N 2.056 121.069 119.070 -0.095 0.000 3.177 107 H HA 0.116 4.672 4.556 0.000 0.000 0.313 107 H C 0.083 175.370 175.328 -0.069 0.000 0.983 107 H CA 0.834 56.829 56.048 -0.087 0.000 1.358 107 H CB 0.175 29.879 29.762 -0.095 0.000 1.294 107 H HN 0.134 nan 8.280 nan 0.000 0.587 108 T N 0.000 114.119 114.554 -0.725 0.000 3.816 108 T HA 0.000 4.350 4.350 0.000 0.000 0.228 108 T CA 0.000 61.754 62.100 -0.576 0.000 1.349 108 T CB 0.000 68.697 68.868 -0.285 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658