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 2wb1_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEIKILKSES NYLELEIEGE DHTLGNLIAG TLRKISGVSF ASYYQPHPLT DATA SEQUENCE DKIIVKILTD GSIAPKDALL KAIETVRVMA SHYIDEIKGL TK 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 2.745 122.941 120.200 -0.007 0.000 2.183 2 E HA 0.718 5.068 4.350 0.000 0.000 0.271 2 E C -0.927 175.669 176.600 -0.005 0.000 0.919 2 E CA -0.687 55.710 56.400 -0.005 0.000 0.781 2 E CB 3.070 32.768 29.700 -0.004 0.000 1.140 2 E HN 0.695 nan 8.360 nan 0.000 0.402 3 I N 2.444 123.012 120.570 -0.004 0.000 2.437 3 I HA 0.216 4.386 4.170 0.000 0.000 0.298 3 I C 0.286 176.404 176.117 0.002 0.000 0.984 3 I CA -0.425 60.874 61.300 -0.002 0.000 1.214 3 I CB 0.865 38.863 38.000 -0.004 0.000 1.365 3 I HN 0.009 nan 8.210 nan 0.000 0.469 4 K N 6.192 126.595 120.400 0.005 0.000 2.371 4 K HA 0.571 4.891 4.320 0.000 0.000 0.251 4 K C -0.753 175.858 176.600 0.017 0.000 0.934 4 K CA -0.753 55.540 56.287 0.011 0.000 0.798 4 K CB 2.537 35.044 32.500 0.011 0.000 1.204 4 K HN 0.605 nan 8.250 nan 0.000 0.427 5 I N 0.401 120.983 120.570 0.020 0.000 2.416 5 I HA 0.176 4.346 4.170 0.000 0.000 0.288 5 I C 0.444 176.583 176.117 0.037 0.000 1.051 5 I CA -0.240 61.076 61.300 0.028 0.000 1.375 5 I CB 0.390 38.405 38.000 0.025 0.000 1.407 5 I HN 0.484 nan 8.210 nan 0.000 0.516 6 L N 4.648 125.902 121.223 0.052 0.000 2.547 6 L HA 0.406 4.747 4.340 0.000 0.000 0.218 6 L C 0.559 177.474 176.870 0.075 0.000 1.048 6 L CA 0.306 55.184 54.840 0.063 0.000 0.859 6 L CB 0.355 42.460 42.059 0.077 0.000 1.128 6 L HN 0.706 nan 8.230 nan 0.000 0.483 7 K N -0.574 119.885 120.400 0.099 0.000 2.575 7 K HA 0.180 4.500 4.320 0.000 0.000 0.271 7 K C -1.372 175.321 176.600 0.157 0.000 1.013 7 K CA -0.031 56.325 56.287 0.115 0.000 0.939 7 K CB 1.623 34.198 32.500 0.125 0.000 1.328 7 K HN -0.237 nan 8.250 nan 0.000 0.450 8 S N 3.394 119.162 115.700 0.113 0.000 2.406 8 S HA 0.254 4.725 4.470 0.000 0.000 0.224 8 S C -1.364 173.299 174.600 0.104 0.000 1.426 8 S CA -0.482 57.788 58.200 0.117 0.000 1.179 8 S CB 0.673 63.915 63.200 0.070 0.000 1.042 8 S HN 0.573 nan 8.310 nan 0.000 0.479 9 E N 3.147 123.433 120.200 0.142 0.000 2.063 9 E HA 0.567 4.917 4.350 0.000 0.000 0.265 9 E C 0.745 177.409 176.600 0.107 0.000 0.919 9 E CA -0.052 56.402 56.400 0.089 0.000 0.756 9 E CB 0.458 30.176 29.700 0.030 0.000 1.120 9 E HN 0.625 nan 8.360 nan 0.000 0.414 10 S N 3.986 119.730 115.700 0.072 0.000 4.159 10 S HA -0.341 4.129 4.470 0.000 0.000 0.538 10 S C 0.788 175.434 174.600 0.076 0.000 1.851 10 S CA 1.675 59.913 58.200 0.063 0.000 4.234 10 S CB -1.012 62.220 63.200 0.053 0.000 0.389 10 S HN 0.755 nan 8.310 nan 0.000 0.454 11 N N 0.683 119.446 118.700 0.105 0.000 2.401 11 N HA 0.405 5.145 4.740 0.000 0.000 0.264 11 N C -0.929 174.672 175.510 0.152 0.000 1.238 11 N CA 0.110 53.221 53.050 0.101 0.000 0.889 11 N CB 0.843 39.381 38.487 0.084 0.000 1.196 11 N HN 0.530 nan 8.380 nan 0.000 0.511 12 Y N 0.420 120.736 120.300 0.028 0.000 2.570 12 Y HA 0.608 5.159 4.550 0.000 0.000 0.345 12 Y C -1.309 174.606 175.900 0.024 0.000 1.014 12 Y CA -1.058 57.062 58.100 0.034 0.000 1.063 12 Y CB 1.651 40.137 38.460 0.043 0.000 1.272 12 Y HN -0.067 nan 8.280 nan 0.000 0.477 13 L N 3.438 124.524 121.223 -0.229 0.000 2.482 13 L HA 0.500 4.841 4.340 0.000 0.000 0.263 13 L C -1.824 174.987 176.870 -0.099 0.000 0.957 13 L CA -0.408 54.391 54.840 -0.068 0.000 0.836 13 L CB 2.187 44.193 42.059 -0.087 0.000 1.324 13 L HN 0.659 nan 8.230 nan 0.000 0.406 14 E N 3.532 123.785 120.200 0.089 0.000 2.186 14 E HA 0.592 4.942 4.350 0.000 0.000 0.255 14 E C -1.893 174.748 176.600 0.068 0.000 0.881 14 E CA -0.208 56.263 56.400 0.118 0.000 0.752 14 E CB 1.221 31.057 29.700 0.227 0.000 1.176 14 E HN 0.512 nan 8.360 nan 0.000 0.421 15 L N 3.451 124.697 121.223 0.039 0.000 2.349 15 L HA 0.470 4.811 4.340 0.000 0.000 0.278 15 L C -0.794 176.094 176.870 0.030 0.000 0.996 15 L CA -0.337 54.517 54.840 0.024 0.000 0.825 15 L CB 1.736 43.794 42.059 -0.001 0.000 1.243 15 L HN 0.505 nan 8.230 nan 0.000 0.412 16 E N 5.088 125.302 120.200 0.023 0.000 2.158 16 E HA 0.453 4.803 4.350 0.000 0.000 0.271 16 E C -1.355 175.244 176.600 -0.001 0.000 0.911 16 E CA -0.576 55.831 56.400 0.011 0.000 0.767 16 E CB 1.179 30.886 29.700 0.012 0.000 1.120 16 E HN 0.548 nan 8.360 nan 0.000 0.405 17 I N 4.107 124.670 120.570 -0.011 0.000 2.405 17 I HA 0.168 4.339 4.170 0.000 0.000 0.280 17 I C 0.023 176.129 176.117 -0.018 0.000 1.027 17 I CA -0.384 60.908 61.300 -0.014 0.000 1.161 17 I CB 1.394 39.383 38.000 -0.017 0.000 1.300 17 I HN 0.486 nan 8.210 nan 0.000 0.463 18 E N 5.464 125.655 120.200 -0.014 0.000 1.802 18 E HA 0.383 4.734 4.350 0.000 0.000 0.265 18 E C 0.946 177.539 176.600 -0.011 0.000 1.168 18 E CA 0.100 56.492 56.400 -0.014 0.000 1.033 18 E CB 0.039 29.733 29.700 -0.011 0.000 1.095 18 E HN 0.936 nan 8.360 nan 0.000 0.436 19 G N 3.400 112.192 108.800 -0.013 0.000 4.111 19 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 19 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 19 G C -0.165 174.729 174.900 -0.010 0.000 0.822 19 G CA -0.529 44.566 45.100 -0.009 0.000 0.845 19 G HN 0.337 nan 8.290 nan 0.000 0.533 20 E N 1.246 121.436 120.200 -0.017 0.000 2.235 20 E HA 0.549 4.900 4.350 0.000 0.000 0.265 20 E C -0.613 175.974 176.600 -0.021 0.000 0.940 20 E CA -0.257 56.130 56.400 -0.021 0.000 0.819 20 E CB 2.144 31.824 29.700 -0.033 0.000 1.206 20 E HN 0.442 nan 8.360 nan 0.000 0.409 21 D N -1.250 119.142 120.400 -0.012 0.000 2.636 21 D HA 0.153 4.793 4.640 0.000 0.000 0.236 21 D C 1.129 177.424 176.300 -0.008 0.000 1.176 21 D CA -0.432 53.572 54.000 0.008 0.000 1.081 21 D CB 0.079 40.920 40.800 0.069 0.000 1.213 21 D HN 0.338 nan 8.370 nan 0.000 0.633 22 H N -0.438 118.662 119.070 0.050 0.000 2.319 22 H HA -0.120 4.437 4.556 0.001 0.000 0.299 22 H C 1.744 176.980 175.328 -0.153 0.000 1.092 22 H CA 2.274 58.341 56.048 0.032 0.000 1.302 22 H CB -0.387 29.440 29.762 0.108 0.000 1.373 22 H HN 0.420 nan 8.280 nan 0.000 0.497 23 T N 1.805 116.385 114.554 0.043 0.000 2.592 23 T HA -0.231 4.119 4.350 0.000 0.000 0.267 23 T C 2.231 176.863 174.700 -0.113 0.000 1.060 23 T CA 1.822 63.901 62.100 -0.035 0.000 1.167 23 T CB -0.725 68.132 68.868 -0.020 0.000 0.863 23 T HN 0.136 nan 8.240 nan 0.000 0.431 24 L N 1.089 122.242 121.223 -0.117 0.000 1.988 24 L HA 0.164 4.505 4.340 0.000 0.000 0.207 24 L C 2.794 179.522 176.870 -0.237 0.000 1.071 24 L CA 2.185 56.941 54.840 -0.139 0.000 0.744 24 L CB -1.219 40.783 42.059 -0.096 0.000 0.893 24 L HN 0.328 nan 8.230 nan 0.000 0.433 25 G N -0.660 107.944 108.800 -0.327 0.000 2.503 25 G HA2 -0.421 3.539 3.960 0.000 0.000 0.221 25 G HA3 -0.421 3.539 3.960 0.000 0.000 0.221 25 G C 1.481 175.820 174.900 -0.934 0.000 1.131 25 G CA 1.157 45.937 45.100 -0.534 0.000 0.756 25 G HN 0.510 nan 8.290 nan 0.000 0.572 26 N N -0.044 118.024 118.700 -1.054 0.000 2.216 26 N HA -0.028 4.712 4.740 0.000 0.000 0.183 26 N C 2.028 177.366 175.510 -0.287 0.000 1.017 26 N CA 0.801 53.428 53.050 -0.704 0.000 0.861 26 N CB -0.262 38.017 38.487 -0.348 0.000 0.986 26 N HN 0.250 nan 8.380 nan 0.000 0.428 27 L N 0.209 121.289 121.223 -0.238 0.000 2.109 27 L HA 0.174 4.514 4.340 0.000 0.000 0.207 27 L C 1.899 178.699 176.870 -0.117 0.000 1.086 27 L CA 1.188 55.943 54.840 -0.142 0.000 0.760 27 L CB -0.487 41.498 42.059 -0.122 0.000 0.910 27 L HN 0.184 nan 8.230 nan 0.000 0.437 28 I N -0.398 120.091 120.570 -0.135 0.000 2.133 28 I HA -0.263 3.907 4.170 0.000 0.000 0.238 28 I C 2.562 178.631 176.117 -0.081 0.000 1.074 28 I CA 1.332 62.574 61.300 -0.097 0.000 1.342 28 I CB -0.549 37.396 38.000 -0.092 0.000 1.053 28 I HN 0.310 nan 8.210 nan 0.000 0.404 29 A N 0.546 123.317 122.820 -0.080 0.000 1.978 29 A HA -0.147 4.173 4.320 0.000 0.000 0.220 29 A C 2.353 179.917 177.584 -0.034 0.000 1.170 29 A CA 1.875 53.886 52.037 -0.043 0.000 0.636 29 A CB -1.408 17.614 19.000 0.037 0.000 0.810 29 A HN 0.514 nan 8.150 nan 0.000 0.448 30 G N -1.296 107.482 108.800 -0.036 0.000 2.448 30 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 30 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 30 G C 1.188 176.070 174.900 -0.029 0.000 1.135 30 G CA 1.414 46.501 45.100 -0.022 0.000 0.784 30 G HN 0.474 nan 8.290 nan 0.000 0.543 31 T N 0.603 115.132 114.554 -0.041 0.000 3.206 31 T HA 0.376 4.726 4.350 0.000 0.000 0.253 31 T C 1.565 176.242 174.700 -0.038 0.000 1.042 31 T CA -0.084 61.993 62.100 -0.038 0.000 0.931 31 T CB 0.276 69.119 68.868 -0.041 0.000 1.029 31 T HN 0.139 nan 8.240 nan 0.000 0.564 32 L N -0.355 120.842 121.223 -0.042 0.000 2.717 32 L HA 0.310 4.650 4.340 0.000 0.000 0.239 32 L C 2.433 179.278 176.870 -0.042 0.000 1.086 32 L CA -0.015 54.796 54.840 -0.050 0.000 0.897 32 L CB 0.221 42.236 42.059 -0.073 0.000 1.214 32 L HN 0.053 nan 8.230 nan 0.000 0.508 33 R N 0.459 120.941 120.500 -0.030 0.000 2.148 33 R HA -0.081 4.259 4.340 0.000 0.000 0.223 33 R C 1.829 178.127 176.300 -0.004 0.000 1.088 33 R CA 0.805 56.898 56.100 -0.011 0.000 0.985 33 R CB -0.067 30.235 30.300 0.003 0.000 0.880 33 R HN 0.300 nan 8.270 nan 0.000 0.451 34 K N 0.885 121.279 120.400 -0.010 0.000 2.025 34 K HA 0.009 4.329 4.320 0.000 0.000 0.207 34 K C 0.866 177.461 176.600 -0.008 0.000 1.049 34 K CA 0.710 56.992 56.287 -0.008 0.000 0.933 34 K CB -0.075 32.417 32.500 -0.013 0.000 0.714 34 K HN 0.073 nan 8.250 nan 0.000 0.438 35 I N 2.931 123.493 120.570 -0.014 0.000 2.664 35 I HA -0.085 4.085 4.170 0.000 0.000 0.284 35 I C -0.113 176.000 176.117 -0.007 0.000 1.154 35 I CA 0.040 61.333 61.300 -0.013 0.000 1.402 35 I CB 0.314 38.303 38.000 -0.019 0.000 1.395 35 I HN 0.082 nan 8.210 nan 0.000 0.545 36 S N 5.073 120.771 115.700 -0.003 0.000 2.549 36 S HA 0.364 4.834 4.470 0.000 0.000 0.283 36 S C 1.139 175.741 174.600 0.003 0.000 1.320 36 S CA 0.375 58.577 58.200 0.002 0.000 1.058 36 S CB 1.265 64.467 63.200 0.003 0.000 0.882 36 S HN 1.072 nan 8.310 nan 0.000 0.498 37 G N 1.674 110.479 108.800 0.008 0.000 2.349 37 G HA2 -0.243 3.718 3.960 0.000 0.000 0.213 37 G HA3 -0.243 3.718 3.960 0.000 0.000 0.213 37 G C 0.025 174.932 174.900 0.013 0.000 1.044 37 G CA -0.259 44.848 45.100 0.010 0.000 0.633 37 G HN 0.749 nan 8.290 nan 0.000 0.506 38 V N 2.625 122.542 119.914 0.005 0.000 2.415 38 V HA 0.504 4.624 4.120 0.000 0.000 0.267 38 V C 1.547 177.658 176.094 0.028 0.000 1.042 38 V CA 1.185 63.486 62.300 0.001 0.000 1.000 38 V CB 1.088 32.895 31.823 -0.026 0.000 1.015 38 V HN 0.460 nan 8.190 nan 0.000 0.478 39 S N 4.497 120.233 115.700 0.059 0.000 2.371 39 S HA 0.107 4.577 4.470 0.000 0.000 0.221 39 S C 0.292 175.000 174.600 0.180 0.000 1.036 39 S CA 0.539 58.800 58.200 0.102 0.000 0.965 39 S CB 0.054 63.320 63.200 0.109 0.000 0.845 39 S HN 0.631 nan 8.310 nan 0.000 0.475 40 F N 0.835 120.788 119.950 0.004 0.000 2.561 40 F HA 0.707 5.234 4.527 0.000 0.000 0.313 40 F C -1.001 174.789 175.800 -0.018 0.000 1.126 40 F CA -0.831 57.172 58.000 0.005 0.000 0.918 40 F CB 1.492 40.508 39.000 0.025 0.000 1.199 40 F HN 0.085 nan 8.300 nan 0.000 0.444 41 A N 3.919 126.336 122.820 -0.671 0.000 2.488 41 A HA 0.794 5.114 4.320 0.000 0.000 0.295 41 A C -1.420 175.832 177.584 -0.553 0.000 1.045 41 A CA -0.016 51.620 52.037 -0.669 0.000 0.703 41 A CB 1.215 20.038 19.000 -0.294 0.000 1.271 41 A HN 1.438 nan 8.150 nan 0.000 0.400 42 S N 0.598 115.995 115.700 -0.505 0.000 2.588 42 S HA 0.813 5.283 4.470 0.000 0.000 0.269 42 S C -0.779 173.822 174.600 0.001 0.000 1.157 42 S CA -0.596 57.509 58.200 -0.159 0.000 0.824 42 S CB 0.868 64.002 63.200 -0.110 0.000 1.126 42 S HN 1.836 nan 8.310 nan 0.000 0.464 43 Y N 0.019 120.304 120.300 -0.026 0.000 2.602 43 Y HA 0.896 5.446 4.550 0.000 0.000 0.330 43 Y C -0.602 175.411 175.900 0.188 0.000 1.114 43 Y CA -1.374 56.754 58.100 0.048 0.000 1.182 43 Y CB 1.050 39.504 38.460 -0.010 0.000 1.305 43 Y HN 1.082 nan 8.280 nan 0.000 0.502 44 Y N -0.591 119.446 120.300 -0.438 0.000 2.741 44 Y HA 0.375 4.925 4.550 0.000 0.000 0.339 44 Y C -1.937 173.802 175.900 -0.269 0.000 1.226 44 Y CA -1.446 56.288 58.100 -0.610 0.000 1.072 44 Y CB 1.514 39.770 38.460 -0.340 0.000 1.331 44 Y HN 0.818 nan 8.280 nan 0.000 0.453 45 Q N 4.198 123.650 119.800 -0.581 0.000 2.372 45 Q HA 0.381 4.721 4.340 0.000 0.000 0.259 45 Q C -2.057 173.590 176.000 -0.590 0.000 0.993 45 Q CA -2.345 53.139 55.803 -0.532 0.000 0.854 45 Q CB 1.732 30.282 28.738 -0.312 0.000 1.231 45 Q HN 0.553 nan 8.270 nan 0.000 0.462 46 P HA -0.171 nan 4.420 nan 0.000 0.217 46 P C -0.402 176.891 177.300 -0.013 0.000 1.148 46 P CA 1.381 64.253 63.100 -0.380 0.000 0.828 46 P CB 0.262 31.830 31.700 -0.221 0.000 0.783 47 H N -2.597 116.397 119.070 -0.126 0.000 3.086 47 H HA 0.187 4.743 4.556 0.000 0.000 0.353 47 H C -2.251 173.057 175.328 -0.034 0.000 1.134 47 H CA -1.337 54.683 56.048 -0.046 0.000 1.248 47 H CB 2.365 32.111 29.762 -0.028 0.000 1.878 47 H HN -0.324 nan 8.280 nan 0.000 0.527 48 P HA -0.044 nan 4.420 nan 0.000 0.216 48 P C 1.687 179.033 177.300 0.077 0.000 1.153 48 P CA 0.845 63.909 63.100 -0.060 0.000 0.848 48 P CB 0.453 32.074 31.700 -0.133 0.000 0.787 49 L N -1.364 120.006 121.223 0.245 0.000 2.275 49 L HA -0.018 4.322 4.340 0.000 0.000 0.215 49 L C 0.859 177.798 176.870 0.116 0.000 1.119 49 L CA 0.954 55.909 54.840 0.191 0.000 0.790 49 L CB -0.930 41.267 42.059 0.230 0.000 0.919 49 L HN 0.112 nan 8.230 nan 0.000 0.443 50 T N -4.206 110.419 114.554 0.118 0.000 2.815 50 T HA 0.215 4.566 4.350 0.000 0.000 0.289 50 T C -0.497 174.220 174.700 0.029 0.000 1.000 50 T CA -0.843 61.284 62.100 0.046 0.000 0.958 50 T CB 1.548 70.423 68.868 0.011 0.000 0.944 50 T HN -0.122 nan 8.240 nan 0.000 0.442 51 D N 3.108 123.518 120.400 0.016 0.000 2.441 51 D HA 0.248 4.888 4.640 0.000 0.000 0.243 51 D C -0.295 175.996 176.300 -0.015 0.000 1.257 51 D CA 0.234 54.238 54.000 0.005 0.000 1.027 51 D CB 0.022 40.828 40.800 0.011 0.000 1.084 51 D HN 0.501 nan 8.370 nan 0.000 0.514 52 K N 2.369 122.747 120.400 -0.037 0.000 2.464 52 K HA 0.551 4.871 4.320 0.000 0.000 0.253 52 K C -0.821 175.717 176.600 -0.104 0.000 0.933 52 K CA -0.928 55.324 56.287 -0.059 0.000 0.801 52 K CB 1.951 34.415 32.500 -0.060 0.000 1.271 52 K HN 0.320 nan 8.250 nan 0.000 0.430 53 I N -0.108 120.413 120.570 -0.083 0.000 2.466 53 I HA 0.542 4.712 4.170 0.000 0.000 0.289 53 I C -0.760 175.326 176.117 -0.051 0.000 1.026 53 I CA -0.908 60.341 61.300 -0.084 0.000 1.078 53 I CB 1.435 39.441 38.000 0.011 0.000 1.249 53 I HN 0.408 nan 8.210 nan 0.000 0.429 54 I N 6.506 127.025 120.570 -0.085 0.000 2.353 54 I HA 0.468 4.639 4.170 0.000 0.000 0.293 54 I C -0.097 176.116 176.117 0.161 0.000 0.992 54 I CA -1.065 60.266 61.300 0.053 0.000 1.268 54 I CB 1.844 39.927 38.000 0.138 0.000 1.387 54 I HN 0.553 nan 8.210 nan 0.000 0.478 55 V N 3.100 123.078 119.914 0.106 0.000 2.495 55 V HA 0.570 4.690 4.120 0.000 0.000 0.298 55 V C -0.501 175.587 176.094 -0.010 0.000 1.031 55 V CA -0.859 61.483 62.300 0.071 0.000 0.871 55 V CB 1.371 33.211 31.823 0.028 0.000 0.988 55 V HN 0.638 nan 8.190 nan 0.000 0.432 56 K N 4.661 125.008 120.400 -0.088 0.000 2.138 56 K HA 0.810 5.130 4.320 0.000 0.000 0.263 56 K C -1.330 175.027 176.600 -0.406 0.000 0.965 56 K CA -0.513 55.631 56.287 -0.238 0.000 0.868 56 K CB 2.059 34.459 32.500 -0.166 0.000 1.083 56 K HN 0.690 nan 8.250 nan 0.000 0.443 57 I N 2.917 123.153 120.570 -0.557 0.000 2.499 57 I HA 0.237 4.408 4.170 0.000 0.000 0.288 57 I C -1.456 174.362 176.117 -0.498 0.000 1.048 57 I CA -0.588 60.448 61.300 -0.441 0.000 1.062 57 I CB 1.822 39.652 38.000 -0.284 0.000 1.238 57 I HN 0.357 nan 8.210 nan 0.000 0.426 58 L N 6.190 127.273 121.223 -0.233 0.000 2.490 58 L HA 0.500 4.840 4.340 0.000 0.000 0.256 58 L C -0.281 176.607 176.870 0.029 0.000 1.089 58 L CA 0.069 54.900 54.840 -0.016 0.000 0.916 58 L CB 1.265 43.466 42.059 0.238 0.000 1.188 58 L HN 0.647 nan 8.230 nan 0.000 0.476 59 T N 0.516 115.075 114.554 0.008 0.000 2.889 59 T HA 0.181 4.532 4.350 0.000 0.000 0.291 59 T C 1.132 175.858 174.700 0.043 0.000 0.995 59 T CA 0.168 62.279 62.100 0.018 0.000 1.092 59 T CB 0.698 69.565 68.868 -0.001 0.000 0.954 59 T HN 0.720 nan 8.240 nan 0.000 0.506 60 D N 2.713 123.137 120.400 0.041 0.000 2.312 60 D HA 0.071 4.711 4.640 0.000 0.000 0.211 60 D C 1.284 177.605 176.300 0.035 0.000 0.964 60 D CA 1.044 55.070 54.000 0.043 0.000 0.877 60 D CB -0.174 40.649 40.800 0.037 0.000 0.924 60 D HN 0.928 nan 8.370 nan 0.000 0.515 61 G N -0.627 108.190 108.800 0.028 0.000 2.370 61 G HA2 -0.203 3.757 3.960 0.000 0.000 0.174 61 G HA3 -0.203 3.757 3.960 0.000 0.000 0.174 61 G C 1.083 175.993 174.900 0.017 0.000 1.002 61 G CA 0.380 45.495 45.100 0.024 0.000 0.730 61 G HN 0.316 nan 8.290 nan 0.000 0.497 62 S N 0.012 115.721 115.700 0.014 0.000 2.325 62 S HA 0.316 4.786 4.470 0.000 0.000 0.214 62 S C 1.061 175.665 174.600 0.007 0.000 1.031 62 S CA 1.020 59.226 58.200 0.010 0.000 0.972 62 S CB 0.046 63.251 63.200 0.009 0.000 0.908 62 S HN 0.499 nan 8.310 nan 0.000 0.453 63 I N 1.093 121.666 120.570 0.005 0.000 2.525 63 I HA 0.548 4.718 4.170 0.000 0.000 0.301 63 I C 0.257 176.375 176.117 0.002 0.000 0.992 63 I CA -1.051 60.250 61.300 0.001 0.000 1.162 63 I CB 1.195 39.193 38.000 -0.004 0.000 1.332 63 I HN 0.148 nan 8.210 nan 0.000 0.458 64 A N 6.872 129.693 122.820 0.001 0.000 2.448 64 A HA 0.284 4.604 4.320 0.000 0.000 0.239 64 A C -1.437 176.143 177.584 -0.006 0.000 1.080 64 A CA -0.772 51.267 52.037 0.002 0.000 0.779 64 A CB -0.432 18.570 19.000 0.003 0.000 1.026 64 A HN 0.665 nan 8.150 nan 0.000 0.499 65 P HA -0.179 nan 4.420 nan 0.000 0.214 65 P C 0.903 178.185 177.300 -0.030 0.000 1.162 65 P CA 1.617 64.701 63.100 -0.027 0.000 0.879 65 P CB -0.023 31.664 31.700 -0.021 0.000 0.786 66 K N -0.179 120.211 120.400 -0.016 0.000 2.020 66 K HA -0.171 4.150 4.320 0.000 0.000 0.212 66 K C 2.078 178.668 176.600 -0.016 0.000 1.050 66 K CA 1.799 58.077 56.287 -0.015 0.000 0.929 66 K CB -0.699 31.798 32.500 -0.005 0.000 0.714 66 K HN 0.091 nan 8.250 nan 0.000 0.443 67 D N 0.247 120.640 120.400 -0.012 0.000 2.219 67 D HA -0.049 4.592 4.640 0.000 0.000 0.205 67 D C 1.841 178.130 176.300 -0.017 0.000 0.970 67 D CA 0.972 54.965 54.000 -0.012 0.000 0.851 67 D CB -0.020 40.776 40.800 -0.007 0.000 0.943 67 D HN 0.244 nan 8.370 nan 0.000 0.488 68 A N 0.525 123.332 122.820 -0.022 0.000 1.940 68 A HA -0.171 4.149 4.320 0.000 0.000 0.219 68 A C 2.142 179.707 177.584 -0.033 0.000 1.176 68 A CA 0.933 52.953 52.037 -0.028 0.000 0.631 68 A CB -0.493 18.484 19.000 -0.038 0.000 0.814 68 A HN 0.192 nan 8.150 nan 0.000 0.446 69 L N -1.102 120.099 121.223 -0.035 0.000 2.023 69 L HA -0.033 4.308 4.340 0.000 0.000 0.205 69 L C 2.271 179.124 176.870 -0.028 0.000 1.073 69 L CA 1.384 56.202 54.840 -0.037 0.000 0.745 69 L CB -0.664 41.373 42.059 -0.038 0.000 0.900 69 L HN 0.290 nan 8.230 nan 0.000 0.435 70 L N -0.646 120.564 121.223 -0.022 0.000 2.081 70 L HA -0.251 4.089 4.340 0.000 0.000 0.212 70 L C 2.423 179.283 176.870 -0.016 0.000 1.080 70 L CA 1.573 56.403 54.840 -0.017 0.000 0.754 70 L CB -0.820 41.232 42.059 -0.012 0.000 0.893 70 L HN 0.139 nan 8.230 nan 0.000 0.433 71 K N -0.736 119.654 120.400 -0.017 0.000 2.097 71 K HA -0.025 4.295 4.320 0.000 0.000 0.206 71 K C 2.135 178.724 176.600 -0.018 0.000 1.049 71 K CA 1.264 57.542 56.287 -0.015 0.000 0.933 71 K CB -0.538 31.953 32.500 -0.015 0.000 0.717 71 K HN 0.317 nan 8.250 nan 0.000 0.442 72 A N 0.600 123.406 122.820 -0.024 0.000 1.930 72 A HA -0.066 4.254 4.320 0.000 0.000 0.215 72 A C 1.885 179.453 177.584 -0.027 0.000 1.176 72 A CA 0.920 52.940 52.037 -0.028 0.000 0.632 72 A CB -0.386 18.591 19.000 -0.038 0.000 0.819 72 A HN 0.103 nan 8.150 nan 0.000 0.445 73 I N 0.168 120.724 120.570 -0.024 0.000 2.163 73 I HA -0.190 3.980 4.170 0.000 0.000 0.243 73 I C 2.456 178.564 176.117 -0.014 0.000 1.085 73 I CA 1.442 62.729 61.300 -0.021 0.000 1.347 73 I CB -1.362 36.627 38.000 -0.019 0.000 1.044 73 I HN 0.340 nan 8.210 nan 0.000 0.408 74 E N 0.909 121.102 120.200 -0.010 0.000 2.110 74 E HA -0.154 4.196 4.350 0.000 0.000 0.193 74 E C 2.153 178.751 176.600 -0.002 0.000 0.988 74 E CA 1.718 58.116 56.400 -0.004 0.000 0.804 74 E CB -0.089 29.610 29.700 -0.003 0.000 0.745 74 E HN 0.474 nan 8.360 nan 0.000 0.458 75 T N 0.571 115.120 114.554 -0.008 0.000 2.720 75 T HA -0.131 4.219 4.350 0.000 0.000 0.268 75 T C 2.088 176.783 174.700 -0.007 0.000 1.037 75 T CA 1.480 63.574 62.100 -0.009 0.000 1.144 75 T CB -0.364 68.495 68.868 -0.016 0.000 0.864 75 T HN -0.000 nan 8.240 nan 0.000 0.444 76 V N 1.094 121.001 119.914 -0.012 0.000 2.515 76 V HA -0.101 4.019 4.120 0.000 0.000 0.250 76 V C 2.650 178.745 176.094 0.003 0.000 1.058 76 V CA 1.421 63.712 62.300 -0.014 0.000 1.064 76 V CB -0.627 31.179 31.823 -0.027 0.000 0.675 76 V HN 0.343 nan 8.190 nan 0.000 0.461 77 R N -0.149 120.356 120.500 0.009 0.000 2.075 77 R HA -0.109 4.231 4.340 0.000 0.000 0.232 77 R C 2.184 178.509 176.300 0.043 0.000 1.126 77 R CA 1.443 57.556 56.100 0.022 0.000 0.963 77 R CB -0.190 30.119 30.300 0.016 0.000 0.858 77 R HN 0.433 nan 8.270 nan 0.000 0.435 78 V N 0.681 120.619 119.914 0.039 0.000 2.515 78 V HA -0.215 3.905 4.120 0.000 0.000 0.250 78 V C 2.253 178.396 176.094 0.081 0.000 1.058 78 V CA 1.522 63.859 62.300 0.061 0.000 1.064 78 V CB -0.343 31.502 31.823 0.036 0.000 0.675 78 V HN 0.376 nan 8.190 nan 0.000 0.461 79 M N -0.578 119.051 119.600 0.048 0.000 2.394 79 M HA 0.001 4.481 4.480 0.000 0.000 0.264 79 M C 1.931 178.282 176.300 0.085 0.000 1.073 79 M CA 1.435 56.763 55.300 0.047 0.000 1.111 79 M CB -0.069 32.533 32.600 0.002 0.000 1.401 79 M HN 0.404 nan 8.290 nan 0.000 0.448 80 A N -1.504 121.366 122.820 0.084 0.000 1.887 80 A HA 0.016 4.336 4.320 0.000 0.000 0.210 80 A C 2.054 179.731 177.584 0.155 0.000 1.221 80 A CA 1.128 53.231 52.037 0.110 0.000 0.635 80 A CB -0.633 18.404 19.000 0.062 0.000 0.881 80 A HN 0.358 nan 8.150 nan 0.000 0.456 81 S N -0.789 114.977 115.700 0.109 0.000 2.399 81 S HA -0.156 4.314 4.470 0.000 0.000 0.231 81 S C 1.832 176.477 174.600 0.075 0.000 1.022 81 S CA 1.077 59.323 58.200 0.077 0.000 0.983 81 S CB -0.480 62.752 63.200 0.053 0.000 0.803 81 S HN 0.647 nan 8.310 nan 0.000 0.480 82 H N -0.977 118.129 119.070 0.060 0.000 2.547 82 H HA 0.031 4.587 4.556 0.000 0.000 0.272 82 H C 1.685 177.068 175.328 0.092 0.000 0.989 82 H CA 0.795 56.876 56.048 0.055 0.000 1.214 82 H CB 0.023 29.814 29.762 0.047 0.000 1.389 82 H HN 0.531 nan 8.280 nan 0.000 0.577 83 Y N 0.596 120.948 120.300 0.088 0.000 2.269 83 Y HA -0.080 4.470 4.550 -0.000 0.000 0.294 83 Y C 2.263 178.166 175.900 0.004 0.000 1.120 83 Y CA 0.604 58.732 58.100 0.047 0.000 1.159 83 Y CB -0.216 38.266 38.460 0.036 0.000 1.024 83 Y HN 0.013 nan 8.280 nan 0.000 0.532 84 I N 0.509 121.055 120.570 -0.040 0.000 2.208 84 I HA -0.321 3.849 4.170 0.000 0.000 0.245 84 I C 1.839 177.854 176.117 -0.170 0.000 1.097 84 I CA 1.688 62.911 61.300 -0.128 0.000 1.363 84 I CB -1.228 36.753 38.000 -0.030 0.000 1.051 84 I HN 0.261 nan 8.210 nan 0.000 0.413 85 D N 1.083 121.388 120.400 -0.159 0.000 2.116 85 D HA -0.203 4.437 4.640 0.000 0.000 0.193 85 D C 2.037 178.224 176.300 -0.189 0.000 0.998 85 D CA 1.394 55.270 54.000 -0.206 0.000 0.836 85 D CB -0.134 40.440 40.800 -0.378 0.000 0.951 85 D HN 0.513 nan 8.370 nan 0.000 0.449 86 E N -0.655 119.434 120.200 -0.186 0.000 2.442 86 E HA 0.076 4.426 4.350 0.000 0.000 0.195 86 E C 1.930 178.435 176.600 -0.158 0.000 1.030 86 E CA 0.069 56.388 56.400 -0.136 0.000 0.869 86 E CB 0.607 30.271 29.700 -0.061 0.000 0.857 86 E HN 0.364 nan 8.360 nan 0.000 0.505 87 I N 0.313 120.745 120.570 -0.229 0.000 2.947 87 I HA -0.084 4.086 4.170 0.000 0.000 0.263 87 I C 2.241 178.272 176.117 -0.143 0.000 1.130 87 I CA 0.050 61.222 61.300 -0.214 0.000 1.448 87 I CB -0.018 37.780 38.000 -0.336 0.000 1.222 87 I HN -0.088 nan 8.210 nan 0.000 0.453 88 K N 1.252 121.568 120.400 -0.140 0.000 2.049 88 K HA -0.240 4.080 4.320 0.000 0.000 0.219 88 K C 1.855 178.410 176.600 -0.075 0.000 1.056 88 K CA 2.191 58.420 56.287 -0.096 0.000 0.946 88 K CB -0.501 31.945 32.500 -0.090 0.000 0.723 88 K HN 0.446 nan 8.250 nan 0.000 0.453 89 G N 0.087 108.841 108.800 -0.077 0.000 2.880 89 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 89 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 89 G C 1.144 176.013 174.900 -0.052 0.000 1.157 89 G CA -0.151 44.914 45.100 -0.059 0.000 0.779 89 G HN 0.122 nan 8.290 nan 0.000 0.539 90 L N 1.796 122.983 121.223 -0.060 0.000 2.395 90 L HA 0.101 4.442 4.340 0.000 0.000 0.218 90 L C 2.882 179.729 176.870 -0.039 0.000 1.130 90 L CA 1.960 56.770 54.840 -0.049 0.000 0.826 90 L CB -0.454 41.570 42.059 -0.057 0.000 0.941 90 L HN 0.312 nan 8.230 nan 0.000 0.451 91 T N -3.117 111.412 114.554 -0.042 0.000 2.684 91 T HA 0.379 4.729 4.350 0.000 0.000 0.253 91 T C 0.916 175.601 174.700 -0.025 0.000 1.057 91 T CA 1.113 63.193 62.100 -0.032 0.000 1.162 91 T CB -0.197 68.651 68.868 -0.034 0.000 0.868 91 T HN 0.310 nan 8.240 nan 0.000 0.409 92 K N 0.000 120.385 120.400 -0.026 0.000 2.780 92 K HA 0.000 4.320 4.320 0.000 0.000 0.191 92 K CA 0.000 nan 56.287 nan 0.000 0.838 92 K CB 0.000 nan 32.500 nan 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543