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 2nnr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSHKVTKAHN GATLTVAVGE LVEIQLPSNP TTGFAWYFEG GTKESPNESM DATA SEQUENCE FTVENKYFPP DSKLLGAGGT EHFHVTVKAA GTHAVNLTYM RPWTGPSHDS DATA SEQUENCE ERFTVYLKAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.303 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 S N -0.702 114.774 115.700 -0.375 0.000 2.689 2 S HA 0.941 5.411 4.470 -0.000 0.000 0.306 2 S C -1.174 173.054 174.600 -0.620 0.000 1.104 2 S CA -0.634 57.326 58.200 -0.401 0.000 0.973 2 S CB 1.319 64.412 63.200 -0.179 0.000 1.121 2 S HN 0.935 nan 8.310 nan 0.000 0.523 3 H N -0.414 118.603 119.070 -0.088 0.000 2.768 3 H HA 0.788 5.344 4.556 0.000 0.000 0.371 3 H C -0.934 174.323 175.328 -0.119 0.000 1.151 3 H CA -0.783 55.208 56.048 -0.095 0.000 1.165 3 H CB 1.484 31.194 29.762 -0.086 0.000 1.722 3 H HN 0.683 nan 8.280 nan 0.000 0.543 4 K N 1.735 122.119 120.400 -0.026 0.000 2.507 4 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 4 K C -1.689 174.808 176.600 -0.171 0.000 0.943 4 K CA -0.797 55.438 56.287 -0.088 0.000 0.808 4 K CB 1.270 33.721 32.500 -0.083 0.000 1.142 4 K HN 0.552 nan 8.250 nan 0.000 0.426 5 V N 0.959 120.781 119.914 -0.152 0.000 2.962 5 V HA 0.881 5.001 4.120 -0.000 0.000 0.313 5 V C -0.730 175.356 176.094 -0.013 0.000 1.099 5 V CA 0.087 62.286 62.300 -0.168 0.000 0.971 5 V CB 1.654 33.398 31.823 -0.133 0.000 1.028 5 V HN 1.018 nan 8.190 nan 0.000 0.430 6 T N 0.625 115.332 114.554 0.254 0.000 2.773 6 T HA 0.477 4.827 4.350 -0.000 0.000 0.278 6 T C 0.721 175.421 174.700 0.001 0.000 1.011 6 T CA -0.045 62.061 62.100 0.010 0.000 1.014 6 T CB 1.693 70.568 68.868 0.011 0.000 1.293 6 T HN 0.803 nan 8.240 nan 0.000 0.554 7 K N -0.040 120.266 120.400 -0.156 0.000 2.211 7 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 7 K C 2.356 179.011 176.600 0.090 0.000 1.047 7 K CA 1.322 57.585 56.287 -0.040 0.000 0.935 7 K CB -0.831 31.610 32.500 -0.098 0.000 0.728 7 K HN 0.663 nan 8.250 nan 0.000 0.452 8 A N 0.183 122.969 122.820 -0.057 0.000 2.024 8 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 8 A C 1.091 178.531 177.584 -0.240 0.000 1.164 8 A CA 1.626 53.546 52.037 -0.194 0.000 0.643 8 A CB -0.722 18.067 19.000 -0.351 0.000 0.806 8 A HN 0.476 nan 8.150 nan 0.000 0.451 9 H N -0.959 118.176 119.070 0.109 0.000 2.524 9 H HA 0.125 4.681 4.556 -0.000 0.000 0.280 9 H C 0.495 175.850 175.328 0.045 0.000 1.018 9 H CA -0.076 56.026 56.048 0.091 0.000 1.165 9 H CB -0.265 29.553 29.762 0.094 0.000 1.411 9 H HN 0.426 nan 8.280 nan 0.000 0.569 10 N N 1.111 119.883 118.700 0.120 0.000 2.411 10 N HA 0.010 4.750 4.740 -0.000 0.000 0.261 10 N C 1.283 176.705 175.510 -0.148 0.000 1.248 10 N CA 1.372 54.309 53.050 -0.188 0.000 0.885 10 N CB 0.271 38.738 38.487 -0.034 0.000 1.062 10 N HN 0.591 nan 8.380 nan 0.000 0.471 11 G N 1.373 110.040 108.800 -0.222 0.000 2.199 11 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 11 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 11 G C 0.308 175.254 174.900 0.076 0.000 0.982 11 G CA 0.380 45.470 45.100 -0.016 0.000 0.632 11 G HN 0.987 nan 8.290 nan 0.000 0.529 12 A N -0.075 122.768 122.820 0.038 0.000 2.406 12 A HA 0.660 4.980 4.320 -0.000 0.000 0.243 12 A C 0.602 178.247 177.584 0.101 0.000 1.082 12 A CA 1.297 53.376 52.037 0.071 0.000 0.786 12 A CB 0.415 19.479 19.000 0.108 0.000 1.029 12 A HN 0.765 nan 8.150 nan 0.000 0.495 13 T N 1.984 116.574 114.554 0.060 0.000 2.794 13 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 13 T C -0.714 173.988 174.700 0.003 0.000 0.987 13 T CA -0.181 61.950 62.100 0.052 0.000 0.993 13 T CB 0.585 69.454 68.868 0.000 0.000 0.939 13 T HN 0.334 nan 8.240 nan 0.000 0.449 14 L N 3.110 124.317 121.223 -0.027 0.000 2.317 14 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 14 L C 0.686 177.499 176.870 -0.095 0.000 1.024 14 L CA -0.256 54.535 54.840 -0.083 0.000 0.810 14 L CB 1.509 43.474 42.059 -0.158 0.000 1.240 14 L HN 0.605 nan 8.230 nan 0.000 0.427 15 T N 3.514 118.018 114.554 -0.084 0.000 2.743 15 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 15 T C -0.125 174.510 174.700 -0.108 0.000 0.945 15 T CA -0.375 61.684 62.100 -0.067 0.000 1.030 15 T CB 0.771 69.623 68.868 -0.026 0.000 0.912 15 T HN 0.474 nan 8.240 nan 0.000 0.483 16 V N 0.427 120.275 119.914 -0.110 0.000 3.160 16 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 16 V C -0.489 175.600 176.094 -0.007 0.000 1.181 16 V CA -1.611 60.610 62.300 -0.131 0.000 1.047 16 V CB 1.595 33.239 31.823 -0.298 0.000 1.068 16 V HN 0.915 nan 8.190 nan 0.000 0.441 17 A N 1.325 124.175 122.820 0.050 0.000 2.303 17 A HA 0.783 5.103 4.320 -0.000 0.000 0.317 17 A C -0.013 177.609 177.584 0.063 0.000 1.149 17 A CA -0.676 51.396 52.037 0.059 0.000 0.822 17 A CB 1.198 20.239 19.000 0.070 0.000 1.131 17 A HN 1.448 nan 8.150 nan 0.000 0.493 18 V N 1.720 121.672 119.914 0.063 0.000 2.694 18 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 18 V C 1.631 177.762 176.094 0.062 0.000 1.054 18 V CA 2.125 64.466 62.300 0.069 0.000 1.161 18 V CB 0.306 32.168 31.823 0.066 0.000 0.916 18 V HN 1.962 nan 8.190 nan 0.000 0.490 19 G N 3.592 112.430 108.800 0.063 0.000 2.217 19 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 19 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 19 G C 0.155 175.096 174.900 0.068 0.000 0.990 19 G CA 0.275 45.410 45.100 0.059 0.000 0.627 19 G HN 0.704 nan 8.290 nan 0.000 0.522 20 E N 0.023 120.275 120.200 0.086 0.000 2.343 20 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 20 E C 0.292 176.962 176.600 0.117 0.000 1.047 20 E CA -0.644 55.830 56.400 0.123 0.000 0.874 20 E CB 0.829 30.665 29.700 0.226 0.000 1.033 20 E HN 0.377 nan 8.360 nan 0.000 0.409 21 L N 4.307 125.594 121.223 0.106 0.000 2.289 21 L HA 0.412 4.752 4.340 -0.000 0.000 0.285 21 L C -1.326 175.612 176.870 0.113 0.000 1.049 21 L CA -0.741 54.137 54.840 0.063 0.000 0.804 21 L CB 1.031 43.076 42.059 -0.022 0.000 1.195 21 L HN 0.298 nan 8.230 nan 0.000 0.428 22 V N 4.941 124.892 119.914 0.062 0.000 2.384 22 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 22 V C -0.151 175.937 176.094 -0.010 0.000 1.020 22 V CA -0.608 61.721 62.300 0.049 0.000 0.850 22 V CB 1.552 33.364 31.823 -0.017 0.000 0.987 22 V HN 0.775 nan 8.190 nan 0.000 0.436 23 E N 5.105 125.271 120.200 -0.056 0.000 2.146 23 E HA 0.506 4.856 4.350 -0.000 0.000 0.282 23 E C -1.111 175.486 176.600 -0.005 0.000 0.989 23 E CA -0.480 55.904 56.400 -0.026 0.000 0.799 23 E CB 0.969 30.613 29.700 -0.094 0.000 1.088 23 E HN 0.641 nan 8.360 nan 0.000 0.397 24 I N 4.473 125.076 120.570 0.055 0.000 2.339 24 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 24 I C -0.155 175.876 176.117 -0.144 0.000 0.994 24 I CA -0.547 60.714 61.300 -0.066 0.000 1.191 24 I CB 1.567 39.526 38.000 -0.068 0.000 1.343 24 I HN 0.432 nan 8.210 nan 0.000 0.458 25 Q N 7.193 126.811 119.800 -0.302 0.000 2.333 25 Q HA 0.664 5.004 4.340 -0.000 0.000 0.265 25 Q C -1.291 174.480 176.000 -0.382 0.000 0.989 25 Q CA -0.617 54.947 55.803 -0.399 0.000 0.842 25 Q CB 2.775 31.209 28.738 -0.507 0.000 1.262 25 Q HN 0.549 nan 8.270 nan 0.000 0.451 26 L N 3.712 124.736 121.223 -0.332 0.000 2.386 26 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 26 L C -2.432 174.397 176.870 -0.069 0.000 0.993 26 L CA -2.488 52.105 54.840 -0.412 0.000 0.819 26 L CB 2.108 43.551 42.059 -1.027 0.000 1.294 26 L HN 0.355 nan 8.230 nan 0.000 0.414 27 P HA 0.149 nan 4.420 nan 0.000 0.271 27 P C -0.900 176.562 177.300 0.270 0.000 1.216 27 P CA -0.170 62.996 63.100 0.109 0.000 0.776 27 P CB 1.206 32.926 31.700 0.034 0.000 0.881 28 S N 2.015 117.907 115.700 0.321 0.000 2.563 28 S HA 0.412 4.882 4.470 -0.000 0.000 0.279 28 S C -1.623 173.219 174.600 0.404 0.000 1.155 28 S CA -0.609 57.862 58.200 0.451 0.000 0.928 28 S CB 0.343 63.920 63.200 0.628 0.000 1.107 28 S HN 0.371 nan 8.310 nan 0.000 0.462 29 N N 4.562 123.479 118.700 0.362 0.000 2.626 29 N HA 0.431 5.171 4.740 -0.000 0.000 0.249 29 N C -1.913 173.679 175.510 0.137 0.000 1.021 29 N CA -2.160 51.031 53.050 0.235 0.000 0.886 29 N CB 1.757 40.362 38.487 0.198 0.000 1.149 29 N HN 0.322 nan 8.380 nan 0.000 0.517 30 P HA -0.044 nan 4.420 nan 0.000 0.225 30 P C 0.696 178.004 177.300 0.014 0.000 1.148 30 P CA 0.954 64.002 63.100 -0.088 0.000 0.779 30 P CB 0.199 31.709 31.700 -0.317 0.000 0.780 31 T N -0.613 113.972 114.554 0.052 0.000 3.007 31 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 31 T C 1.703 176.468 174.700 0.109 0.000 1.107 31 T CA 1.854 63.998 62.100 0.072 0.000 1.118 31 T CB -0.895 68.017 68.868 0.074 0.000 0.889 31 T HN 0.366 nan 8.240 nan 0.000 0.506 32 T N -1.192 113.450 114.554 0.147 0.000 3.088 32 T HA 0.341 4.691 4.350 -0.000 0.000 0.259 32 T C 2.075 176.921 174.700 0.243 0.000 1.122 32 T CA 0.822 63.058 62.100 0.228 0.000 1.095 32 T CB -0.300 68.756 68.868 0.313 0.000 0.930 32 T HN 0.469 nan 8.240 nan 0.000 0.508 33 G N 0.795 109.689 108.800 0.157 0.000 2.234 33 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 33 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 33 G C -0.004 174.766 174.900 -0.216 0.000 0.987 33 G CA 0.062 45.232 45.100 0.117 0.000 0.625 33 G HN 0.586 nan 8.290 nan 0.000 0.532 34 F N 1.576 121.324 119.950 -0.338 0.000 2.389 34 F HA 0.632 5.158 4.527 -0.001 0.000 0.337 34 F C 0.831 176.275 175.800 -0.594 0.000 1.112 34 F CA 0.567 58.154 58.000 -0.688 0.000 1.192 34 F CB 1.495 39.723 39.000 -1.287 0.000 1.185 34 F HN 0.447 nan 8.300 nan 0.000 0.552 35 A N 1.892 124.480 122.820 -0.387 0.000 2.568 35 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 35 A C -2.228 175.126 177.584 -0.384 0.000 1.159 35 A CA -0.850 51.012 52.037 -0.292 0.000 0.679 35 A CB 0.424 19.263 19.000 -0.270 0.000 1.285 35 A HN 0.722 nan 8.150 nan 0.000 0.428 36 W N -0.059 121.157 121.300 -0.140 0.000 2.351 36 W HA 0.657 5.317 4.660 0.000 0.000 0.311 36 W C -1.001 175.274 176.519 -0.407 0.000 1.168 36 W CA 0.684 57.988 57.345 -0.068 0.000 1.200 36 W CB 0.932 30.459 29.460 0.113 0.000 1.221 36 W HN 0.549 nan 8.180 nan 0.000 0.519 37 Y N 1.596 122.027 120.300 0.218 0.000 2.562 37 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 37 Y C -0.229 175.645 175.900 -0.044 0.000 1.045 37 Y CA -1.867 56.296 58.100 0.106 0.000 1.028 37 Y CB 1.048 39.568 38.460 0.101 0.000 1.297 37 Y HN 0.174 nan 8.280 nan 0.000 0.463 38 F N 1.025 121.167 119.950 0.320 0.000 2.403 38 F HA 0.205 4.732 4.527 -0.000 0.000 0.320 38 F C 0.868 176.776 175.800 0.179 0.000 1.176 38 F CA -0.398 57.728 58.000 0.210 0.000 1.206 38 F CB 0.507 39.617 39.000 0.184 0.000 1.235 38 F HN 0.327 nan 8.300 nan 0.000 0.565 39 E N 0.538 120.944 120.200 0.343 0.000 2.404 39 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 39 E C 1.025 177.711 176.600 0.143 0.000 1.074 39 E CA 0.917 57.432 56.400 0.192 0.000 0.917 39 E CB 0.457 30.245 29.700 0.146 0.000 0.965 39 E HN 0.836 nan 8.360 nan 0.000 0.433 40 G N 1.294 110.137 108.800 0.073 0.000 2.176 40 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 40 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 40 G C 0.798 175.694 174.900 -0.005 0.000 0.979 40 G CA 0.312 45.431 45.100 0.032 0.000 0.641 40 G HN 1.265 nan 8.290 nan 0.000 0.530 41 G N -1.284 107.515 108.800 -0.000 0.000 2.248 41 G HA2 0.208 4.168 3.960 -0.000 0.000 0.263 41 G HA3 0.208 4.168 3.960 -0.000 0.000 0.263 41 G C 0.298 175.105 174.900 -0.156 0.000 1.082 41 G CA 1.487 46.452 45.100 -0.225 0.000 0.863 41 G HN 2.145 nan 8.290 nan 0.000 0.495 42 T N -1.564 113.128 114.554 0.230 0.000 2.916 42 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 42 T C 1.080 176.148 174.700 0.614 0.000 1.055 42 T CA -0.552 61.760 62.100 0.354 0.000 1.009 42 T CB 1.093 70.096 68.868 0.226 0.000 1.118 42 T HN -0.033 nan 8.240 nan 0.000 0.497 43 K N 1.403 122.133 120.400 0.550 0.000 2.404 43 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 43 K C 0.232 177.223 176.600 0.652 0.000 1.023 43 K CA 0.110 56.778 56.287 0.635 0.000 1.094 43 K CB 0.364 33.121 32.500 0.429 0.000 0.841 43 K HN 0.559 nan 8.250 nan 0.000 0.523 44 E N 1.295 121.736 120.200 0.402 0.000 2.349 44 E HA 0.052 4.402 4.350 -0.000 0.000 0.265 44 E C -0.185 176.315 176.600 -0.166 0.000 1.064 44 E CA -0.180 56.311 56.400 0.151 0.000 0.886 44 E CB 1.241 30.984 29.700 0.072 0.000 1.036 44 E HN -0.122 nan 8.360 nan 0.000 0.413 45 S N 2.213 117.713 115.700 -0.333 0.000 2.552 45 S HA 0.022 4.492 4.470 -0.000 0.000 0.289 45 S C -1.556 172.683 174.600 -0.603 0.000 1.304 45 S CA -1.043 56.717 58.200 -0.734 0.000 1.063 45 S CB 0.338 63.120 63.200 -0.697 0.000 0.848 45 S HN 0.192 nan 8.310 nan 0.000 0.499 46 P HA 0.028 nan 4.420 nan 0.000 0.220 46 P C -0.081 177.023 177.300 -0.326 0.000 1.148 46 P CA 0.851 63.749 63.100 -0.336 0.000 0.803 46 P CB 0.087 31.666 31.700 -0.201 0.000 0.782 47 N N -0.373 118.016 118.700 -0.519 0.000 2.607 47 N HA 0.030 4.770 4.740 -0.000 0.000 0.271 47 N C 0.545 175.760 175.510 -0.491 0.000 1.142 47 N CA -0.091 52.720 53.050 -0.398 0.000 0.810 47 N CB 0.907 39.222 38.487 -0.287 0.000 1.306 47 N HN -0.206 nan 8.380 nan 0.000 0.536 48 E N 0.434 120.437 120.200 -0.328 0.000 2.265 48 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 48 E C 1.297 177.782 176.600 -0.192 0.000 0.996 48 E CA 0.903 57.147 56.400 -0.260 0.000 0.832 48 E CB 0.157 29.765 29.700 -0.154 0.000 0.756 48 E HN 0.672 nan 8.360 nan 0.000 0.491 49 S N -0.293 115.308 115.700 -0.165 0.000 2.489 49 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 49 S C 1.841 176.374 174.600 -0.111 0.000 0.995 49 S CA 0.392 58.531 58.200 -0.103 0.000 0.934 49 S CB 0.074 63.235 63.200 -0.064 0.000 0.771 49 S HN 0.038 nan 8.310 nan 0.000 0.522 50 M N 0.777 120.255 119.600 -0.203 0.000 2.557 50 M HA 0.423 4.903 4.480 -0.000 0.000 0.262 50 M C 0.179 176.341 176.300 -0.230 0.000 1.168 50 M CA 0.643 55.789 55.300 -0.257 0.000 1.194 50 M CB -0.745 31.716 32.600 -0.233 0.000 1.311 50 M HN 0.565 nan 8.290 nan 0.000 0.489 51 F N -2.585 117.212 119.950 -0.256 0.000 2.678 51 F HA 0.645 5.171 4.527 -0.000 0.000 0.308 51 F C -0.595 175.143 175.800 -0.103 0.000 1.118 51 F CA -1.273 56.623 58.000 -0.175 0.000 0.959 51 F CB 1.087 39.982 39.000 -0.175 0.000 1.305 51 F HN -0.199 nan 8.300 nan 0.000 0.443 52 T N 1.170 115.817 114.554 0.154 0.000 2.932 52 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 52 T C -1.708 173.140 174.700 0.246 0.000 1.039 52 T CA -0.520 61.638 62.100 0.096 0.000 1.024 52 T CB 1.656 70.557 68.868 0.054 0.000 1.090 52 T HN 0.731 nan 8.240 nan 0.000 0.496 53 V N 3.436 123.484 119.914 0.222 0.000 2.686 53 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 53 V C -0.437 175.815 176.094 0.264 0.000 1.065 53 V CA -0.865 61.638 62.300 0.338 0.000 0.894 53 V CB 1.882 34.004 31.823 0.498 0.000 1.004 53 V HN 0.937 nan 8.190 nan 0.000 0.424 54 E N 3.882 124.236 120.200 0.257 0.000 2.244 54 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 54 E C -1.087 175.561 176.600 0.079 0.000 0.914 54 E CA -0.802 55.686 56.400 0.146 0.000 0.794 54 E CB 2.558 32.313 29.700 0.092 0.000 1.210 54 E HN 0.864 nan 8.360 nan 0.000 0.414 55 N N 1.455 120.120 118.700 -0.059 0.000 2.416 55 N HA 0.429 5.169 4.740 -0.000 0.000 0.276 55 N C -1.479 173.884 175.510 -0.245 0.000 1.261 55 N CA -0.790 52.091 53.050 -0.281 0.000 0.790 55 N CB 2.949 41.122 38.487 -0.524 0.000 1.554 55 N HN 0.382 nan 8.380 nan 0.000 0.481 56 K N 0.616 120.850 120.400 -0.277 0.000 2.542 56 K HA 0.258 4.578 4.320 -0.000 0.000 0.259 56 K C -2.024 174.449 176.600 -0.212 0.000 0.932 56 K CA -0.694 55.425 56.287 -0.280 0.000 0.820 56 K CB 2.104 34.352 32.500 -0.420 0.000 1.345 56 K HN 0.547 nan 8.250 nan 0.000 0.432 57 Y N 3.520 123.631 120.300 -0.316 0.000 2.323 57 Y HA 0.505 5.055 4.550 0.000 0.000 0.331 57 Y C -1.620 174.075 175.900 -0.341 0.000 1.092 57 Y CA -0.529 57.467 58.100 -0.173 0.000 1.150 57 Y CB 0.724 39.134 38.460 -0.083 0.000 1.200 57 Y HN 0.448 nan 8.280 nan 0.000 0.472 58 F N 8.001 127.381 119.950 -0.950 0.000 2.403 58 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 58 F C -2.131 173.083 175.800 -0.978 0.000 1.119 58 F CA -2.430 55.125 58.000 -0.743 0.000 1.007 58 F CB 1.216 39.932 39.000 -0.473 0.000 1.194 58 F HN 0.424 nan 8.300 nan 0.000 0.443 59 P HA 0.148 nan 4.420 nan 0.000 0.274 59 P C -2.611 174.659 177.300 -0.049 0.000 1.246 59 P CA -1.436 61.555 63.100 -0.181 0.000 0.795 59 P CB 0.061 31.805 31.700 0.073 0.000 1.006 60 P HA 0.073 nan 4.420 nan 0.000 0.271 60 P C 0.209 177.526 177.300 0.028 0.000 1.216 60 P CA 0.115 63.235 63.100 0.033 0.000 0.776 60 P CB 0.576 32.312 31.700 0.060 0.000 0.881 61 D N 0.994 121.405 120.400 0.017 0.000 2.221 61 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 61 D C 1.923 178.235 176.300 0.020 0.000 0.982 61 D CA 1.684 55.693 54.000 0.016 0.000 0.857 61 D CB -0.394 40.410 40.800 0.007 0.000 0.934 61 D HN 0.462 nan 8.370 nan 0.000 0.475 62 S N 0.309 116.023 115.700 0.023 0.000 2.442 62 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 62 S C 1.078 175.695 174.600 0.028 0.000 1.007 62 S CA 0.855 59.069 58.200 0.024 0.000 0.965 62 S CB -0.214 63.001 63.200 0.026 0.000 0.773 62 S HN 0.255 nan 8.310 nan 0.000 0.504 63 K N -0.143 120.279 120.400 0.036 0.000 3.274 63 K HA -0.137 4.183 4.320 -0.000 0.000 0.300 63 K C -0.647 175.978 176.600 0.043 0.000 1.230 63 K CA 0.756 57.068 56.287 0.041 0.000 0.884 63 K CB -2.194 30.326 32.500 0.032 0.000 1.242 63 K HN 0.488 nan 8.250 nan 0.000 0.467 64 L N 1.653 122.902 121.223 0.043 0.000 2.416 64 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 64 L C 0.946 177.846 176.870 0.049 0.000 1.161 64 L CA -0.430 54.434 54.840 0.041 0.000 0.845 64 L CB 0.350 42.431 42.059 0.037 0.000 1.119 64 L HN 0.072 nan 8.230 nan 0.000 0.464 65 L N 3.718 124.967 121.223 0.043 0.000 2.540 65 L HA 0.074 4.414 4.340 -0.000 0.000 0.276 65 L C 1.342 178.242 176.870 0.050 0.000 1.212 65 L CA 0.822 55.689 54.840 0.045 0.000 0.893 65 L CB 0.058 42.138 42.059 0.036 0.000 1.138 65 L HN 0.998 nan 8.230 nan 0.000 0.491 66 G N 2.111 110.947 108.800 0.059 0.000 2.176 66 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 66 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 66 G C 0.306 175.251 174.900 0.074 0.000 0.979 66 G CA -0.008 45.130 45.100 0.063 0.000 0.641 66 G HN 0.968 nan 8.290 nan 0.000 0.530 67 A N 0.368 123.236 122.820 0.080 0.000 2.327 67 A HA 0.783 5.103 4.320 -0.000 0.000 0.283 67 A C 1.028 178.686 177.584 0.124 0.000 1.127 67 A CA 0.731 52.820 52.037 0.086 0.000 0.810 67 A CB 0.738 19.782 19.000 0.073 0.000 1.066 67 A HN 1.702 nan 8.150 nan 0.000 0.492 68 G N 0.283 109.158 108.800 0.125 0.000 2.539 68 G HA2 0.502 4.462 3.960 -0.000 0.000 0.258 68 G HA3 0.502 4.462 3.960 -0.000 0.000 0.258 68 G C 0.383 175.403 174.900 0.201 0.000 1.202 68 G CA 0.234 45.442 45.100 0.180 0.000 0.851 68 G HN 1.158 nan 8.290 nan 0.000 0.556 69 G N -1.214 107.774 108.800 0.314 0.000 3.234 69 G HA2 0.713 4.673 3.960 -0.000 0.000 0.159 69 G HA3 0.713 4.673 3.960 -0.000 0.000 0.159 69 G C -0.415 174.603 174.900 0.198 0.000 1.175 69 G CA 0.316 45.528 45.100 0.186 0.000 0.900 69 G HN 1.268 nan 8.290 nan 0.000 0.621 70 T N -1.615 112.990 114.554 0.086 0.000 2.971 70 T HA 0.617 4.967 4.350 -0.000 0.000 0.304 70 T C -1.149 173.733 174.700 0.303 0.000 1.038 70 T CA -0.570 61.643 62.100 0.188 0.000 1.007 70 T CB 2.427 71.376 68.868 0.135 0.000 1.055 70 T HN 0.365 nan 8.240 nan 0.000 0.451 71 E N 2.081 122.496 120.200 0.358 0.000 2.249 71 E HA 0.274 4.623 4.350 -0.000 0.000 0.280 71 E C -0.367 176.389 176.600 0.261 0.000 1.016 71 E CA -0.784 55.804 56.400 0.313 0.000 0.830 71 E CB 0.924 30.796 29.700 0.287 0.000 1.081 71 E HN 0.631 nan 8.360 nan 0.000 0.395 72 H N 2.713 121.768 119.070 -0.024 0.000 2.481 72 H HA 0.264 4.820 4.556 -0.000 0.000 0.333 72 H C -0.892 174.305 175.328 -0.217 0.000 1.066 72 H CA -0.663 55.383 56.048 -0.003 0.000 1.209 72 H CB 0.880 30.712 29.762 0.117 0.000 1.445 72 H HN 0.340 nan 8.280 nan 0.000 0.488 73 F N 1.907 121.949 119.950 0.153 0.000 2.427 73 F HA 0.227 4.754 4.527 0.000 0.000 0.346 73 F C 0.589 176.582 175.800 0.322 0.000 1.120 73 F CA -0.527 57.576 58.000 0.172 0.000 1.033 73 F CB 1.097 40.151 39.000 0.090 0.000 1.126 73 F HN 0.470 nan 8.300 nan 0.000 0.462 74 H N 2.971 122.192 119.070 0.252 0.000 2.581 74 H HA 0.464 5.020 4.556 -0.000 0.000 0.308 74 H C -0.891 174.567 175.328 0.218 0.000 1.040 74 H CA -0.850 55.314 56.048 0.195 0.000 1.231 74 H CB 1.520 31.371 29.762 0.148 0.000 1.396 74 H HN 0.287 nan 8.280 nan 0.000 0.467 75 V N 4.328 124.404 119.914 0.269 0.000 2.398 75 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 75 V C 0.318 176.500 176.094 0.145 0.000 1.026 75 V CA -0.439 61.991 62.300 0.217 0.000 0.868 75 V CB 1.620 33.499 31.823 0.093 0.000 0.982 75 V HN 0.780 nan 8.190 nan 0.000 0.443 76 T N 4.476 119.133 114.554 0.172 0.000 2.770 76 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 76 T C -0.146 174.631 174.700 0.128 0.000 0.988 76 T CA -0.335 61.839 62.100 0.124 0.000 0.957 76 T CB 1.474 70.410 68.868 0.113 0.000 0.930 76 T HN 0.335 nan 8.240 nan 0.000 0.443 77 V N 4.937 124.903 119.914 0.087 0.000 2.555 77 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 77 V C 1.150 177.280 176.094 0.061 0.000 1.044 77 V CA -0.073 62.272 62.300 0.074 0.000 1.026 77 V CB 1.011 32.879 31.823 0.075 0.000 0.981 77 V HN 0.777 nan 8.190 nan 0.000 0.480 78 K N 2.792 123.209 120.400 0.028 0.000 2.367 78 K HA 0.452 4.772 4.320 -0.000 0.000 0.195 78 K C 0.311 176.931 176.600 0.034 0.000 1.060 78 K CA 0.516 56.816 56.287 0.022 0.000 1.022 78 K CB 1.246 33.743 32.500 -0.004 0.000 0.894 78 K HN 0.722 nan 8.250 nan 0.000 0.540 79 A N 0.628 123.480 122.820 0.054 0.000 2.539 79 A HA 0.731 5.051 4.320 -0.000 0.000 0.296 79 A C -1.037 176.706 177.584 0.266 0.000 1.073 79 A CA -0.608 51.505 52.037 0.126 0.000 0.700 79 A CB 1.313 20.379 19.000 0.110 0.000 1.296 79 A HN 0.086 nan 8.150 nan 0.000 0.405 80 A N 0.032 122.957 122.820 0.175 0.000 2.445 80 A HA 0.691 5.011 4.320 -0.000 0.000 0.242 80 A C 0.877 178.524 177.584 0.105 0.000 1.075 80 A CA 0.875 52.993 52.037 0.135 0.000 0.777 80 A CB -0.157 18.882 19.000 0.065 0.000 1.013 80 A HN 2.831 nan 8.150 nan 0.000 0.493 81 G N -0.458 108.310 108.800 -0.052 0.000 2.351 81 G HA2 0.386 4.346 3.960 -0.000 0.000 0.353 81 G HA3 0.386 4.346 3.960 -0.000 0.000 0.353 81 G C -0.677 173.923 174.900 -0.500 0.000 1.358 81 G CA -0.309 44.630 45.100 -0.267 0.000 0.995 81 G HN 1.073 nan 8.290 nan 0.000 0.611 82 T N 2.187 116.492 114.554 -0.414 0.000 2.781 82 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 82 T C -0.456 174.097 174.700 -0.244 0.000 1.001 82 T CA -0.357 61.582 62.100 -0.268 0.000 0.950 82 T CB 0.260 69.075 68.868 -0.089 0.000 0.955 82 T HN 0.495 nan 8.240 nan 0.000 0.471 83 H N 1.649 120.774 119.070 0.093 0.000 2.476 83 H HA 0.561 5.117 4.556 -0.000 0.000 0.328 83 H C -0.075 175.237 175.328 -0.027 0.000 1.073 83 H CA -0.746 55.354 56.048 0.086 0.000 1.229 83 H CB 1.377 31.199 29.762 0.100 0.000 1.432 83 H HN 0.682 nan 8.280 nan 0.000 0.477 84 A N 3.597 126.466 122.820 0.081 0.000 2.320 84 A HA 0.383 4.703 4.320 -0.000 0.000 0.287 84 A C 0.076 177.585 177.584 -0.125 0.000 1.181 84 A CA -0.569 51.330 52.037 -0.230 0.000 0.831 84 A CB 0.227 19.106 19.000 -0.201 0.000 1.102 84 A HN 0.458 nan 8.150 nan 0.000 0.513 85 V N 4.245 123.996 119.914 -0.272 0.000 2.311 85 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 85 V C -0.250 175.798 176.094 -0.077 0.000 1.022 85 V CA -0.435 61.807 62.300 -0.098 0.000 0.830 85 V CB 0.470 32.156 31.823 -0.228 0.000 1.012 85 V HN 0.934 nan 8.190 nan 0.000 0.452 86 N N 5.533 124.295 118.700 0.102 0.000 2.443 86 N HA 0.713 5.453 4.740 -0.000 0.000 0.269 86 N C -1.133 174.395 175.510 0.029 0.000 0.985 86 N CA -0.525 52.545 53.050 0.033 0.000 0.921 86 N CB 1.865 40.400 38.487 0.080 0.000 1.195 86 N HN 0.499 nan 8.380 nan 0.000 0.492 87 L N 1.237 122.457 121.223 -0.005 0.000 2.341 87 L HA 0.668 5.008 4.340 -0.000 0.000 0.267 87 L C -0.249 176.825 176.870 0.340 0.000 1.009 87 L CA -0.695 54.152 54.840 0.010 0.000 0.819 87 L CB 2.294 44.248 42.059 -0.175 0.000 1.323 87 L HN 0.410 nan 8.230 nan 0.000 0.425 88 T N -0.304 114.465 114.554 0.359 0.000 2.916 88 T HA 0.299 4.649 4.350 -0.000 0.000 0.298 88 T C -1.408 173.341 174.700 0.082 0.000 1.031 88 T CA -0.445 61.813 62.100 0.263 0.000 0.993 88 T CB 1.374 70.336 68.868 0.157 0.000 1.045 88 T HN 0.247 nan 8.240 nan 0.000 0.454 89 Y N 5.698 125.703 120.300 -0.492 0.000 2.425 89 Y HA 0.627 5.177 4.550 -0.001 0.000 0.347 89 Y C -0.123 175.710 175.900 -0.112 0.000 0.976 89 Y CA -1.019 56.606 58.100 -0.792 0.000 1.190 89 Y CB 0.119 37.794 38.460 -1.308 0.000 1.136 89 Y HN 0.639 nan 8.280 nan 0.000 0.517 90 M N 4.038 123.529 119.600 -0.183 0.000 2.578 90 M HA 0.600 5.080 4.480 -0.000 0.000 0.276 90 M C -1.604 174.325 176.300 -0.618 0.000 1.245 90 M CA -1.084 54.076 55.300 -0.234 0.000 0.871 90 M CB 2.246 34.750 32.600 -0.160 0.000 1.722 90 M HN 0.339 nan 8.290 nan 0.000 0.473 91 R N 1.772 121.551 120.500 -1.201 0.000 2.298 91 R HA 0.314 4.654 4.340 -0.000 0.000 0.310 91 R C -1.729 173.881 176.300 -1.150 0.000 1.068 91 R CA -1.437 53.784 56.100 -1.465 0.000 0.957 91 R CB 0.635 29.674 30.300 -2.102 0.000 1.003 91 R HN 0.452 nan 8.270 nan 0.000 0.454 92 P HA -0.159 nan 4.420 nan 0.000 0.220 92 P C 0.527 177.601 177.300 -0.377 0.000 1.148 92 P CA 1.128 63.840 63.100 -0.647 0.000 0.803 92 P CB 0.008 31.348 31.700 -0.599 0.000 0.782 93 W N 0.939 122.104 121.300 -0.224 0.000 2.800 93 W HA 0.064 4.723 4.660 -0.000 0.000 0.249 93 W C 1.331 177.761 176.519 -0.149 0.000 1.294 93 W CA 1.421 58.667 57.345 -0.164 0.000 1.402 93 W CB -1.870 27.508 29.460 -0.138 0.000 1.126 93 W HN -0.042 nan 8.180 nan 0.000 0.652 94 T N -3.043 111.220 114.554 -0.484 0.000 3.038 94 T HA 0.512 4.862 4.350 -0.000 0.000 0.244 94 T C 1.313 175.882 174.700 -0.220 0.000 1.016 94 T CA 0.499 62.419 62.100 -0.299 0.000 1.098 94 T CB -0.561 68.075 68.868 -0.388 0.000 0.954 94 T HN 0.764 nan 8.240 nan 0.000 0.469 95 G N 2.613 111.241 108.800 -0.285 0.000 2.760 95 G HA2 0.017 3.977 3.960 -0.000 0.000 0.246 95 G HA3 0.017 3.977 3.960 -0.000 0.000 0.246 95 G C -2.962 171.859 174.900 -0.132 0.000 1.359 95 G CA -0.565 44.428 45.100 -0.178 0.000 0.861 95 G HN 0.573 nan 8.290 nan 0.000 0.541 96 P HA 0.503 nan 4.420 nan 0.000 0.277 96 P C 0.015 177.321 177.300 0.011 0.000 1.240 96 P CA 0.576 63.669 63.100 -0.010 0.000 0.798 96 P CB 1.646 33.360 31.700 0.023 0.000 0.979 97 S N 0.123 115.841 115.700 0.029 0.000 2.776 97 S HA 0.302 4.772 4.470 -0.000 0.000 0.292 97 S C 1.041 175.686 174.600 0.076 0.000 1.187 97 S CA -0.389 57.857 58.200 0.077 0.000 0.834 97 S CB 0.363 63.614 63.200 0.084 0.000 1.199 97 S HN 0.646 nan 8.310 nan 0.000 0.514 98 H N -0.233 118.853 119.070 0.026 0.000 2.521 98 H HA 0.148 4.706 4.556 0.003 0.000 0.286 98 H C 0.619 175.965 175.328 0.031 0.000 1.034 98 H CA 1.380 57.445 56.048 0.028 0.000 1.278 98 H CB -0.424 29.352 29.762 0.023 0.000 1.386 98 H HN 0.627 nan 8.280 nan 0.000 0.567 99 D N 0.204 120.305 120.400 -0.498 0.000 2.368 99 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 99 D C -0.027 176.197 176.300 -0.126 0.000 1.112 99 D CA -0.339 53.470 54.000 -0.319 0.000 0.834 99 D CB -0.145 40.412 40.800 -0.406 0.000 0.953 99 D HN 0.170 nan 8.370 nan 0.000 0.505 100 S N 0.826 116.491 115.700 -0.058 0.000 2.549 100 S HA 0.031 4.501 4.470 -0.000 0.000 0.283 100 S C 0.237 174.853 174.600 0.026 0.000 1.320 100 S CA -0.462 57.742 58.200 0.007 0.000 1.058 100 S CB 1.229 64.450 63.200 0.035 0.000 0.882 100 S HN 0.299 nan 8.310 nan 0.000 0.498 101 E N 2.487 122.702 120.200 0.026 0.000 2.344 101 E HA 0.138 4.488 4.350 -0.000 0.000 0.270 101 E C -0.185 176.518 176.600 0.172 0.000 1.021 101 E CA -0.088 56.355 56.400 0.071 0.000 0.887 101 E CB 0.488 30.197 29.700 0.015 0.000 0.997 101 E HN 0.443 nan 8.360 nan 0.000 0.429 102 R N 3.099 123.749 120.500 0.250 0.000 2.854 102 R HA 0.508 4.848 4.340 -0.000 0.000 0.271 102 R C -1.280 175.254 176.300 0.390 0.000 0.996 102 R CA -0.880 55.413 56.100 0.322 0.000 0.961 102 R CB 1.488 31.889 30.300 0.168 0.000 1.182 102 R HN 0.459 nan 8.270 nan 0.000 0.479 103 F N 0.296 120.350 119.950 0.172 0.000 2.561 103 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 103 F C -1.262 174.474 175.800 -0.106 0.000 1.126 103 F CA -0.183 57.789 58.000 -0.047 0.000 0.918 103 F CB 2.354 41.149 39.000 -0.342 0.000 1.199 103 F HN 0.312 nan 8.300 nan 0.000 0.444 104 T N 5.709 119.694 114.554 -0.948 0.000 2.886 104 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 104 T C -1.553 172.527 174.700 -1.034 0.000 1.012 104 T CA -0.641 60.981 62.100 -0.796 0.000 0.982 104 T CB 1.830 70.408 68.868 -0.482 0.000 1.018 104 T HN 0.545 nan 8.240 nan 0.000 0.451 105 V N 3.374 122.855 119.914 -0.720 0.000 2.823 105 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 105 V C -1.810 174.006 176.094 -0.464 0.000 1.072 105 V CA -0.814 61.226 62.300 -0.433 0.000 0.937 105 V CB 1.674 33.391 31.823 -0.178 0.000 1.013 105 V HN 0.885 nan 8.190 nan 0.000 0.430 106 Y N 5.545 125.763 120.300 -0.137 0.000 2.330 106 Y HA 0.614 5.164 4.550 -0.001 0.000 0.336 106 Y C 0.096 175.933 175.900 -0.104 0.000 1.036 106 Y CA -0.632 57.406 58.100 -0.104 0.000 1.125 106 Y CB 1.616 40.023 38.460 -0.088 0.000 1.194 106 Y HN 0.399 nan 8.280 nan 0.000 0.469 107 L N 4.551 125.786 121.223 0.020 0.000 2.295 107 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 107 L C -0.246 176.633 176.870 0.014 0.000 1.018 107 L CA -0.714 54.118 54.840 -0.015 0.000 0.841 107 L CB 1.170 43.198 42.059 -0.051 0.000 1.218 107 L HN 0.515 nan 8.230 nan 0.000 0.424 108 K N 3.610 124.000 120.400 -0.017 0.000 2.250 108 K HA 0.621 4.941 4.320 -0.000 0.000 0.280 108 K C -0.534 176.050 176.600 -0.027 0.000 1.098 108 K CA -0.234 56.031 56.287 -0.038 0.000 0.916 108 K CB 0.884 33.361 32.500 -0.038 0.000 1.209 108 K HN 0.670 nan 8.250 nan 0.000 0.461 109 A N 4.496 127.310 122.820 -0.011 0.000 2.337 109 A HA 0.566 4.886 4.320 -0.000 0.000 0.329 109 A C -1.052 176.552 177.584 0.033 0.000 1.146 109 A CA -0.794 51.267 52.037 0.040 0.000 0.800 109 A CB 0.995 20.082 19.000 0.145 0.000 1.220 109 A HN 0.900 nan 8.150 nan 0.000 0.472 110 N N 0.000 118.721 118.700 0.036 0.000 1.763 110 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 110 N CA 0.000 53.069 53.050 0.032 0.000 0.885 110 N CB 0.000 38.497 38.487 0.016 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667