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 2uud_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVLMTQTPLS LPVSLGDQAS ISCRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYCFQ GSHVPYTFGG DATA SEQUENCE GTKLEKR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 V N 2.046 121.962 119.914 0.003 0.000 2.953 2 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 2 V C -0.229 175.875 176.094 0.016 0.000 1.073 2 V CA -0.652 61.661 62.300 0.023 0.000 1.064 2 V CB 1.129 32.988 31.823 0.060 0.000 1.047 2 V HN 0.735 nan 8.190 nan 0.000 0.478 3 L N 3.836 125.076 121.223 0.029 0.000 2.362 3 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 3 L C -0.296 176.605 176.870 0.051 0.000 0.998 3 L CA -0.221 54.642 54.840 0.038 0.000 0.820 3 L CB 1.670 43.754 42.059 0.041 0.000 1.270 3 L HN 0.529 nan 8.230 nan 0.000 0.415 4 M N 3.019 122.654 119.600 0.059 0.000 2.367 4 M HA 0.540 5.020 4.480 -0.000 0.000 0.339 4 M C -0.540 175.824 176.300 0.107 0.000 1.177 4 M CA -0.268 55.078 55.300 0.077 0.000 1.068 4 M CB 1.388 34.023 32.600 0.058 0.000 1.602 4 M HN 0.518 nan 8.290 nan 0.000 0.457 5 T N 2.994 117.620 114.554 0.120 0.000 3.335 5 T HA 0.292 4.642 4.350 -0.000 0.000 0.321 5 T C -0.652 174.141 174.700 0.154 0.000 0.960 5 T CA -0.872 61.306 62.100 0.129 0.000 1.034 5 T CB 1.148 70.076 68.868 0.099 0.000 1.040 5 T HN 0.595 nan 8.240 nan 0.000 0.454 6 Q N 2.299 122.210 119.800 0.186 0.000 2.331 6 Q HA 0.346 4.686 4.340 -0.000 0.000 0.257 6 Q C 1.204 177.300 176.000 0.160 0.000 0.957 6 Q CA -0.701 55.235 55.803 0.221 0.000 0.923 6 Q CB 1.148 30.076 28.738 0.316 0.000 1.212 6 Q HN 0.758 nan 8.270 nan 0.000 0.443 7 T N 0.387 115.021 114.554 0.133 0.000 2.531 7 T HA -0.137 4.213 4.350 -0.000 0.000 0.261 7 T C -0.975 173.772 174.700 0.077 0.000 1.141 7 T CA 1.023 63.178 62.100 0.092 0.000 1.176 7 T CB -2.046 66.866 68.868 0.074 0.000 0.863 7 T HN 0.659 nan 8.240 nan 0.000 0.424 8 P HA 0.406 nan 4.420 nan 0.000 0.286 8 P C -0.060 177.280 177.300 0.067 0.000 1.321 8 P CA -0.404 62.730 63.100 0.055 0.000 0.790 8 P CB 1.098 32.819 31.700 0.035 0.000 0.897 9 L N 2.533 123.793 121.223 0.062 0.000 2.622 9 L HA 0.097 4.437 4.340 -0.000 0.000 0.233 9 L C 0.687 177.587 176.870 0.050 0.000 1.156 9 L CA 1.120 55.998 54.840 0.063 0.000 0.866 9 L CB -0.323 41.771 42.059 0.058 0.000 0.980 9 L HN 0.431 nan 8.230 nan 0.000 0.448 10 S N -0.241 115.487 115.700 0.046 0.000 2.428 10 S HA 0.244 4.714 4.470 -0.000 0.000 0.269 10 S C -1.589 173.031 174.600 0.033 0.000 1.026 10 S CA -0.682 57.542 58.200 0.040 0.000 1.019 10 S CB 0.237 63.456 63.200 0.032 0.000 1.191 10 S HN -0.058 nan 8.310 nan 0.000 0.429 11 L N 7.483 128.726 121.223 0.033 0.000 2.255 11 L HA 0.663 5.003 4.340 -0.000 0.000 0.289 11 L C -2.530 174.348 176.870 0.014 0.000 1.046 11 L CA -1.691 53.155 54.840 0.012 0.000 0.816 11 L CB 1.245 43.295 42.059 -0.015 0.000 1.197 11 L HN 0.475 nan 8.230 nan 0.000 0.427 12 P HA 0.343 nan 4.420 nan 0.000 0.300 12 P C -1.067 176.232 177.300 -0.002 0.000 1.356 12 P CA -0.310 62.795 63.100 0.008 0.000 0.823 12 P CB 2.610 34.315 31.700 0.008 0.000 0.934 13 V N 2.321 122.234 119.914 -0.001 0.000 3.216 13 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 13 V C -0.887 175.203 176.094 -0.007 0.000 1.286 13 V CA -0.658 61.635 62.300 -0.011 0.000 1.048 13 V CB 2.520 34.328 31.823 -0.026 0.000 1.081 13 V HN 0.536 nan 8.190 nan 0.000 0.442 14 S N 3.662 119.355 115.700 -0.012 0.000 2.499 14 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 14 S C -0.262 174.330 174.600 -0.014 0.000 1.219 14 S CA -0.594 57.600 58.200 -0.010 0.000 1.062 14 S CB 0.276 63.470 63.200 -0.010 0.000 0.978 14 S HN 0.642 nan 8.310 nan 0.000 0.489 15 L N 4.999 126.217 121.223 -0.008 0.000 2.771 15 L HA 0.119 4.459 4.340 -0.000 0.000 0.278 15 L C 1.618 178.475 176.870 -0.021 0.000 1.175 15 L CA 0.886 55.720 54.840 -0.011 0.000 0.973 15 L CB -0.761 41.296 42.059 -0.003 0.000 1.286 15 L HN 1.128 nan 8.230 nan 0.000 0.481 16 G N 1.688 110.468 108.800 -0.034 0.000 2.545 16 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.195 16 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.195 16 G C 0.025 174.896 174.900 -0.049 0.000 1.009 16 G CA -0.489 44.587 45.100 -0.039 0.000 0.703 16 G HN 0.560 nan 8.290 nan 0.000 0.479 17 D N 1.744 122.115 120.400 -0.048 0.000 2.362 17 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 17 D C 0.553 176.807 176.300 -0.076 0.000 1.132 17 D CA 0.148 54.116 54.000 -0.053 0.000 0.907 17 D CB 0.490 41.264 40.800 -0.045 0.000 1.195 17 D HN 0.492 nan 8.370 nan 0.000 0.429 18 Q N 0.569 120.322 119.800 -0.078 0.000 2.678 18 Q HA 0.476 4.816 4.340 -0.000 0.000 0.222 18 Q C -0.074 175.861 176.000 -0.109 0.000 1.281 18 Q CA -0.487 55.255 55.803 -0.102 0.000 0.994 18 Q CB 0.536 29.221 28.738 -0.088 0.000 1.452 18 Q HN 0.375 nan 8.270 nan 0.000 0.570 19 A N 2.350 125.091 122.820 -0.132 0.000 2.310 19 A HA 0.584 4.903 4.320 -0.000 0.000 0.260 19 A C 0.251 177.729 177.584 -0.176 0.000 1.112 19 A CA -0.046 51.907 52.037 -0.140 0.000 0.804 19 A CB 0.604 19.515 19.000 -0.148 0.000 1.081 19 A HN 0.763 nan 8.150 nan 0.000 0.499 20 S N -1.040 114.554 115.700 -0.177 0.000 2.602 20 S HA 0.475 4.945 4.470 -0.000 0.000 0.301 20 S C -0.818 173.682 174.600 -0.167 0.000 1.091 20 S CA -0.240 57.839 58.200 -0.201 0.000 0.895 20 S CB -0.422 62.692 63.200 -0.144 0.000 1.090 20 S HN 1.710 nan 8.310 nan 0.000 0.449 21 I N 0.159 120.593 120.570 -0.226 0.000 2.740 21 I HA 0.962 5.132 4.170 -0.000 0.000 0.303 21 I C -0.453 175.663 176.117 -0.003 0.000 1.044 21 I CA -0.840 60.398 61.300 -0.103 0.000 1.064 21 I CB 2.339 40.285 38.000 -0.090 0.000 1.249 21 I HN 0.857 nan 8.210 nan 0.000 0.433 22 S N 3.559 119.358 115.700 0.165 0.000 2.541 22 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 22 S C -0.498 174.316 174.600 0.357 0.000 1.112 22 S CA -0.680 57.701 58.200 0.302 0.000 0.925 22 S CB 1.297 64.598 63.200 0.169 0.000 1.067 22 S HN 1.127 nan 8.310 nan 0.000 0.479 23 C N 1.649 121.207 119.300 0.430 0.000 2.707 23 C HA 0.968 5.427 4.460 -0.000 0.000 0.313 23 C C -0.593 174.544 174.990 0.244 0.000 1.209 23 C CA -0.807 58.387 59.018 0.295 0.000 1.635 23 C CB 1.353 29.230 27.740 0.229 0.000 2.206 23 C HN 0.991 nan 8.230 nan 0.000 0.485 24 R N 1.560 122.163 120.500 0.171 0.000 2.888 24 R HA 0.804 5.144 4.340 -0.000 0.000 0.266 24 R C -0.425 175.956 176.300 0.135 0.000 1.020 24 R CA -0.199 55.979 56.100 0.131 0.000 0.963 24 R CB 1.891 32.232 30.300 0.069 0.000 1.197 24 R HN 1.045 nan 8.270 nan 0.000 0.481 25 S N -1.275 114.503 115.700 0.130 0.000 2.621 25 S HA 0.221 4.691 4.470 -0.000 0.000 0.302 25 S C 1.079 175.723 174.600 0.074 0.000 1.093 25 S CA -0.267 58.000 58.200 0.111 0.000 1.017 25 S CB 1.813 65.106 63.200 0.155 0.000 1.077 25 S HN 0.638 nan 8.310 nan 0.000 0.517 26 S N 1.536 117.271 115.700 0.059 0.000 2.368 26 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 26 S C 1.482 176.103 174.600 0.035 0.000 1.029 26 S CA 1.367 59.591 58.200 0.040 0.000 0.988 26 S CB -0.957 62.261 63.200 0.030 0.000 0.838 26 S HN 1.027 nan 8.310 nan 0.000 0.462 27 S N 1.467 117.252 115.700 0.141 0.000 2.830 27 S HA 0.225 4.694 4.470 -0.000 0.000 0.249 27 S C 0.219 174.862 174.600 0.072 0.000 1.084 27 S CA -0.194 58.065 58.200 0.100 0.000 0.852 27 S CB -0.839 62.417 63.200 0.092 0.000 0.802 27 S HN 0.719 nan 8.310 nan 0.000 0.481 28 N N 1.844 120.591 118.700 0.078 0.000 2.498 28 N HA 0.522 5.261 4.740 -0.000 0.000 0.287 28 N C 1.256 176.772 175.510 0.011 0.000 1.097 28 N CA -0.003 53.079 53.050 0.053 0.000 0.973 28 N CB 0.481 39.015 38.487 0.078 0.000 1.153 28 N HN 0.101 nan 8.380 nan 0.000 0.472 29 G N 1.639 110.436 108.800 -0.004 0.000 2.785 29 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.225 29 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.225 29 G C 0.182 175.020 174.900 -0.103 0.000 1.093 29 G CA 0.964 46.043 45.100 -0.034 0.000 0.740 29 G HN 0.812 nan 8.290 nan 0.000 0.629 30 N N -0.019 118.576 118.700 -0.174 0.000 2.407 30 N HA 0.336 5.075 4.740 -0.000 0.000 0.250 30 N C -0.532 174.624 175.510 -0.589 0.000 1.236 30 N CA 0.557 53.367 53.050 -0.400 0.000 0.879 30 N CB 0.608 38.779 38.487 -0.526 0.000 1.088 30 N HN -0.054 nan 8.380 nan 0.000 0.450 31 T N 2.432 116.653 114.554 -0.555 0.000 2.893 31 T HA 0.169 4.519 4.350 -0.000 0.000 0.324 31 T C -0.732 173.652 174.700 -0.527 0.000 1.082 31 T CA -0.400 61.432 62.100 -0.446 0.000 0.983 31 T CB -0.165 68.586 68.868 -0.194 0.000 1.005 31 T HN 0.307 nan 8.240 nan 0.000 0.475 32 Y N 3.706 123.885 120.300 -0.202 0.000 2.603 32 Y HA 0.265 4.815 4.550 -0.000 0.000 0.341 32 Y C 0.392 176.099 175.900 -0.322 0.000 1.272 32 Y CA -0.910 57.058 58.100 -0.219 0.000 1.891 32 Y CB -0.201 38.132 38.460 -0.212 0.000 1.910 32 Y HN 0.321 nan 8.280 nan 0.000 0.432 33 L N 3.114 124.162 121.223 -0.293 0.000 2.307 33 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 33 L C -0.573 176.145 176.870 -0.254 0.000 1.023 33 L CA -0.512 54.056 54.840 -0.454 0.000 0.810 33 L CB 1.377 42.891 42.059 -0.908 0.000 1.231 33 L HN 0.504 nan 8.230 nan 0.000 0.423 34 E N 3.872 123.965 120.200 -0.178 0.000 2.317 34 E HA 0.338 4.688 4.350 -0.000 0.000 0.270 34 E C -1.803 174.772 176.600 -0.042 0.000 0.885 34 E CA -0.505 55.888 56.400 -0.013 0.000 0.760 34 E CB 1.852 31.698 29.700 0.242 0.000 1.227 34 E HN 0.482 nan 8.360 nan 0.000 0.434 35 W N 1.307 122.663 121.300 0.094 0.000 2.551 35 W HA 0.492 5.151 4.660 -0.000 0.000 0.330 35 W C -0.739 175.780 176.519 0.000 0.000 1.063 35 W CA -0.371 57.089 57.345 0.193 0.000 1.222 35 W CB 1.058 30.616 29.460 0.162 0.000 1.349 35 W HN 0.448 nan 8.180 nan 0.000 0.536 36 Y N 2.541 123.159 120.300 0.530 0.000 2.492 36 Y HA 0.500 5.049 4.550 -0.000 0.000 0.346 36 Y C -0.757 175.295 175.900 0.253 0.000 0.997 36 Y CA -1.354 56.940 58.100 0.324 0.000 1.025 36 Y CB 1.817 40.441 38.460 0.272 0.000 1.263 36 Y HN 0.146 nan 8.280 nan 0.000 0.454 37 L N 3.474 124.798 121.223 0.168 0.000 2.305 37 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 37 L C -0.793 176.042 176.870 -0.058 0.000 1.013 37 L CA -0.369 54.368 54.840 -0.172 0.000 0.819 37 L CB 1.559 43.448 42.059 -0.282 0.000 1.227 37 L HN 0.711 nan 8.230 nan 0.000 0.417 38 Q N 4.955 124.702 119.800 -0.087 0.000 2.466 38 Q HA 0.284 4.624 4.340 -0.000 0.000 0.242 38 Q C -0.804 175.152 176.000 -0.073 0.000 1.046 38 Q CA -0.668 55.128 55.803 -0.010 0.000 0.841 38 Q CB 0.658 29.451 28.738 0.092 0.000 1.193 38 Q HN 0.515 nan 8.270 nan 0.000 0.508 39 K N 4.265 124.629 120.400 -0.060 0.000 2.436 39 K HA 0.148 4.468 4.320 -0.000 0.000 0.275 39 K C -2.291 174.292 176.600 -0.028 0.000 0.999 39 K CA -1.403 54.854 56.287 -0.049 0.000 0.980 39 K CB 0.345 32.830 32.500 -0.025 0.000 0.919 39 K HN 0.524 nan 8.250 nan 0.000 0.484 40 P HA -0.135 nan 4.420 nan 0.000 0.258 40 P C 0.725 178.021 177.300 -0.007 0.000 1.172 40 P CA 0.932 64.025 63.100 -0.012 0.000 0.762 40 P CB 0.315 32.011 31.700 -0.007 0.000 0.764 41 G N 2.529 111.325 108.800 -0.006 0.000 2.304 41 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 41 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 41 G C 0.247 175.143 174.900 -0.006 0.000 1.014 41 G CA 0.156 45.252 45.100 -0.005 0.000 0.619 41 G HN 0.554 nan 8.290 nan 0.000 0.525 42 Q N 0.769 120.566 119.800 -0.006 0.000 2.237 42 Q HA 0.736 5.076 4.340 -0.000 0.000 0.219 42 Q C 0.443 176.439 176.000 -0.007 0.000 0.999 42 Q CA 0.013 55.813 55.803 -0.005 0.000 0.959 42 Q CB 0.896 29.633 28.738 -0.002 0.000 1.173 42 Q HN 0.277 nan 8.270 nan 0.000 0.527 43 S N 2.309 118.005 115.700 -0.006 0.000 2.562 43 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 43 S C -2.277 172.326 174.600 0.005 0.000 1.281 43 S CA -1.114 57.078 58.200 -0.013 0.000 1.045 43 S CB 0.479 63.670 63.200 -0.016 0.000 0.962 43 S HN 0.439 nan 8.310 nan 0.000 0.503 44 P HA 0.079 nan 4.420 nan 0.000 0.267 44 P C -0.986 176.393 177.300 0.133 0.000 1.201 44 P CA 0.009 63.148 63.100 0.065 0.000 0.775 44 P CB 0.404 32.103 31.700 -0.001 0.000 0.854 45 K N 1.324 121.838 120.400 0.190 0.000 2.375 45 K HA 0.510 4.829 4.320 -0.000 0.000 0.249 45 K C -0.477 176.180 176.600 0.094 0.000 0.942 45 K CA -1.024 55.352 56.287 0.150 0.000 0.806 45 K CB 2.070 34.603 32.500 0.056 0.000 1.227 45 K HN 0.358 nan 8.250 nan 0.000 0.430 46 L N 4.241 125.391 121.223 -0.122 0.000 2.319 46 L HA 0.115 4.454 4.340 -0.000 0.000 0.280 46 L C -0.072 176.645 176.870 -0.254 0.000 1.099 46 L CA -0.392 54.073 54.840 -0.625 0.000 0.828 46 L CB 0.408 42.028 42.059 -0.732 0.000 1.150 46 L HN 0.630 nan 8.230 nan 0.000 0.442 47 L N 5.967 127.045 121.223 -0.243 0.000 2.276 47 L HA 0.302 4.642 4.340 -0.000 0.000 0.194 47 L C 0.549 177.470 176.870 0.084 0.000 1.099 47 L CA 1.009 55.810 54.840 -0.065 0.000 0.800 47 L CB -0.437 41.610 42.059 -0.021 0.000 0.994 47 L HN 0.641 nan 8.230 nan 0.000 0.475 48 I N -3.315 117.336 120.570 0.134 0.000 2.689 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.299 48 I C 0.313 176.518 176.117 0.145 0.000 1.059 48 I CA -0.738 60.665 61.300 0.172 0.000 1.055 48 I CB 2.221 40.340 38.000 0.198 0.000 1.243 48 I HN 0.222 nan 8.210 nan 0.000 0.425 49 Y N 2.566 122.873 120.300 0.011 0.000 2.498 49 Y HA 0.529 5.079 4.550 -0.000 0.000 0.259 49 Y C 0.740 176.655 175.900 0.024 0.000 1.086 49 Y CA -0.348 57.748 58.100 -0.007 0.000 1.287 49 Y CB -0.402 38.041 38.460 -0.028 0.000 1.146 49 Y HN 0.303 nan 8.280 nan 0.000 0.523 50 K N 0.444 120.702 120.400 -0.236 0.000 2.220 50 K HA 0.396 4.716 4.320 -0.000 0.000 0.265 50 K C 1.279 177.781 176.600 -0.164 0.000 0.988 50 K CA 0.037 56.210 56.287 -0.191 0.000 1.369 50 K CB -0.130 32.214 32.500 -0.260 0.000 2.234 50 K HN -0.039 nan 8.250 nan 0.000 0.900 51 V N 1.171 121.007 119.914 -0.131 0.000 3.235 51 V HA -0.063 4.057 4.120 -0.000 0.000 0.259 51 V C 1.204 177.333 176.094 0.058 0.000 1.133 51 V CA 1.656 63.939 62.300 -0.028 0.000 1.128 51 V CB -0.124 31.750 31.823 0.086 0.000 0.757 51 V HN 0.747 nan 8.190 nan 0.000 0.469 52 S N -2.264 113.419 115.700 -0.028 0.000 2.998 52 S HA 0.205 4.675 4.470 -0.000 0.000 0.256 52 S C 0.040 174.591 174.600 -0.081 0.000 0.970 52 S CA -0.504 57.694 58.200 -0.005 0.000 1.238 52 S CB -0.449 62.760 63.200 0.016 0.000 1.170 52 S HN 0.507 nan 8.310 nan 0.000 0.663 53 N N 2.730 121.274 118.700 -0.260 0.000 2.406 53 N HA 0.201 4.941 4.740 -0.000 0.000 0.251 53 N C -0.470 174.936 175.510 -0.175 0.000 1.069 53 N CA -0.315 52.512 53.050 -0.372 0.000 0.947 53 N CB 1.097 39.019 38.487 -0.942 0.000 1.111 53 N HN 0.334 nan 8.380 nan 0.000 0.497 54 R N 2.422 122.954 120.500 0.053 0.000 2.491 54 R HA 0.071 4.411 4.340 -0.000 0.000 0.283 54 R C -0.083 176.433 176.300 0.360 0.000 1.072 54 R CA -0.304 55.906 56.100 0.183 0.000 1.048 54 R CB 0.367 30.752 30.300 0.142 0.000 0.983 54 R HN 0.324 nan 8.270 nan 0.000 0.450 55 F N 2.390 122.455 119.950 0.191 0.000 2.485 55 F HA 0.041 4.568 4.527 -0.000 0.000 0.327 55 F C 0.222 176.065 175.800 0.072 0.000 1.203 55 F CA -0.447 57.641 58.000 0.147 0.000 1.295 55 F CB 0.727 39.747 39.000 0.033 0.000 1.191 55 F HN 0.563 nan 8.300 nan 0.000 0.588 56 S N 1.969 117.232 115.700 -0.729 0.000 2.465 56 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 56 S C 0.682 174.937 174.600 -0.576 0.000 1.232 56 S CA -0.025 57.828 58.200 -0.578 0.000 1.066 56 S CB 0.331 63.197 63.200 -0.556 0.000 0.929 56 S HN 1.631 nan 8.310 nan 0.000 0.494 57 G N 1.711 110.357 108.800 -0.257 0.000 2.376 57 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.208 57 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.208 57 G C 0.175 175.032 174.900 -0.072 0.000 1.032 57 G CA -0.238 44.762 45.100 -0.167 0.000 0.641 57 G HN 1.916 nan 8.290 nan 0.000 0.503 58 V N 3.800 123.680 119.914 -0.056 0.000 2.572 58 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 58 V C -1.396 174.754 176.094 0.093 0.000 1.039 58 V CA -1.095 61.202 62.300 -0.005 0.000 1.055 58 V CB 0.833 32.615 31.823 -0.068 0.000 0.969 58 V HN 0.358 nan 8.190 nan 0.000 0.482 59 P HA 0.068 nan 4.420 nan 0.000 0.267 59 P C 0.079 177.539 177.300 0.266 0.000 1.200 59 P CA 0.122 63.350 63.100 0.214 0.000 0.772 59 P CB 0.521 32.363 31.700 0.236 0.000 0.855 60 D N 2.937 123.423 120.400 0.144 0.000 2.378 60 D HA -0.148 4.492 4.640 -0.000 0.000 0.222 60 D C 1.245 177.587 176.300 0.070 0.000 0.980 60 D CA 0.617 54.684 54.000 0.112 0.000 0.907 60 D CB -0.370 40.465 40.800 0.059 0.000 0.899 60 D HN 0.523 nan 8.370 nan 0.000 0.527 61 R N -0.090 120.420 120.500 0.017 0.000 2.293 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 61 R C 0.202 176.336 176.300 -0.277 0.000 1.091 61 R CA 0.340 56.342 56.100 -0.163 0.000 1.004 61 R CB -0.524 29.613 30.300 -0.272 0.000 0.865 61 R HN 0.100 nan 8.270 nan 0.000 0.469 62 F N 1.244 121.187 119.950 -0.012 0.000 2.425 62 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 62 F C 0.540 176.325 175.800 -0.025 0.000 1.085 62 F CA -0.384 57.600 58.000 -0.028 0.000 1.028 62 F CB 1.837 40.845 39.000 0.013 0.000 1.177 62 F HN 0.014 nan 8.300 nan 0.000 0.487 63 S N 0.356 116.142 115.700 0.143 0.000 2.597 63 S HA 0.799 5.269 4.470 -0.000 0.000 0.274 63 S C -0.979 173.643 174.600 0.037 0.000 1.132 63 S CA -0.843 57.405 58.200 0.081 0.000 0.835 63 S CB 1.250 64.474 63.200 0.040 0.000 1.092 63 S HN 1.024 nan 8.310 nan 0.000 0.457 64 G N -0.064 108.787 108.800 0.085 0.000 2.569 64 G HA2 0.791 4.751 3.960 -0.000 0.000 0.300 64 G HA3 0.791 4.751 3.960 -0.000 0.000 0.300 64 G C -1.208 173.786 174.900 0.157 0.000 1.269 64 G CA -0.883 44.307 45.100 0.151 0.000 0.959 64 G HN 1.093 nan 8.290 nan 0.000 0.478 65 S N -1.825 114.012 115.700 0.228 0.000 2.552 65 S HA 0.909 5.379 4.470 -0.000 0.000 0.272 65 S C -0.278 174.488 174.600 0.276 0.000 1.150 65 S CA -0.030 58.284 58.200 0.190 0.000 0.849 65 S CB 1.953 65.213 63.200 0.100 0.000 1.113 65 S HN 2.110 nan 8.310 nan 0.000 0.458 66 G N 0.733 109.661 108.800 0.213 0.000 2.352 66 G HA2 0.464 4.423 3.960 -0.000 0.000 0.305 66 G HA3 0.464 4.423 3.960 -0.000 0.000 0.305 66 G C -1.705 173.236 174.900 0.069 0.000 1.537 66 G CA -0.638 44.516 45.100 0.091 0.000 0.959 66 G HN 0.812 nan 8.290 nan 0.000 0.668 67 S N -0.687 114.878 115.700 -0.226 0.000 2.540 67 S HA 0.800 5.269 4.470 -0.000 0.000 0.275 67 S C 1.099 175.565 174.600 -0.223 0.000 1.123 67 S CA 0.596 58.742 58.200 -0.089 0.000 0.907 67 S CB 1.499 64.668 63.200 -0.051 0.000 1.081 67 S HN 2.675 nan 8.310 nan 0.000 0.476 68 G N 2.436 111.233 108.800 -0.006 0.000 4.608 68 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.352 68 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.352 68 G C 0.845 175.746 174.900 0.002 0.000 1.395 68 G CA 2.031 47.139 45.100 0.013 0.000 1.148 68 G HN 1.685 nan 8.290 nan 0.000 0.804 69 T N -3.004 111.404 114.554 -0.244 0.000 3.192 69 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 69 T C -0.153 174.270 174.700 -0.463 0.000 0.947 69 T CA 0.978 62.958 62.100 -0.200 0.000 0.916 69 T CB 0.917 69.763 68.868 -0.036 0.000 1.169 69 T HN 0.443 nan 8.240 nan 0.000 0.540 70 D N 1.109 121.024 120.400 -0.809 0.000 2.472 70 D HA 0.511 5.150 4.640 -0.000 0.000 0.234 70 D C -1.412 174.446 176.300 -0.736 0.000 1.088 70 D CA -0.506 53.163 54.000 -0.553 0.000 0.882 70 D CB 0.188 40.810 40.800 -0.296 0.000 1.037 70 D HN 0.200 nan 8.370 nan 0.000 0.520 71 F N 1.540 121.563 119.950 0.121 0.000 2.467 71 F HA 0.477 5.004 4.527 -0.000 0.000 0.336 71 F C 0.289 176.306 175.800 0.361 0.000 1.123 71 F CA -0.810 57.315 58.000 0.207 0.000 0.964 71 F CB 2.188 41.283 39.000 0.158 0.000 1.136 71 F HN -0.056 nan 8.300 nan 0.000 0.447 72 T N 4.267 119.115 114.554 0.489 0.000 2.881 72 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 72 T C -1.084 173.660 174.700 0.073 0.000 0.990 72 T CA -0.499 61.777 62.100 0.294 0.000 0.976 72 T CB 1.610 70.546 68.868 0.113 0.000 0.970 72 T HN 0.425 nan 8.240 nan 0.000 0.438 73 L N 2.947 123.919 121.223 -0.418 0.000 2.312 73 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 73 L C -0.214 176.379 176.870 -0.462 0.000 1.070 73 L CA -0.047 54.315 54.840 -0.797 0.000 0.805 73 L CB 0.761 41.663 42.059 -1.927 0.000 1.174 73 L HN 0.576 nan 8.230 nan 0.000 0.434 74 K N 5.977 126.201 120.400 -0.293 0.000 2.482 74 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 74 K C -1.710 174.746 176.600 -0.241 0.000 0.936 74 K CA -0.553 55.593 56.287 -0.235 0.000 0.791 74 K CB 1.339 33.748 32.500 -0.150 0.000 1.213 74 K HN 0.696 nan 8.250 nan 0.000 0.428 75 I N 4.303 124.691 120.570 -0.304 0.000 2.328 75 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 75 I C 1.542 177.492 176.117 -0.278 0.000 1.012 75 I CA -0.486 60.570 61.300 -0.406 0.000 1.195 75 I CB 1.701 39.385 38.000 -0.526 0.000 1.350 75 I HN 0.808 nan 8.210 nan 0.000 0.464 76 S N 6.166 121.726 115.700 -0.233 0.000 2.368 76 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 76 S C 0.913 175.425 174.600 -0.147 0.000 1.044 76 S CA 0.990 59.097 58.200 -0.156 0.000 1.062 76 S CB -0.152 62.975 63.200 -0.121 0.000 0.931 76 S HN 0.684 nan 8.310 nan 0.000 0.440 77 R N 0.349 120.747 120.500 -0.171 0.000 2.514 77 R HA 0.599 4.939 4.340 -0.000 0.000 0.296 77 R C -1.380 174.828 176.300 -0.153 0.000 1.012 77 R CA -0.549 55.472 56.100 -0.132 0.000 0.897 77 R CB 2.111 32.355 30.300 -0.093 0.000 1.184 77 R HN 0.088 nan 8.270 nan 0.000 0.440 78 V N 2.344 122.184 119.914 -0.123 0.000 3.237 78 V HA 0.075 4.195 4.120 -0.000 0.000 0.305 78 V C 0.461 176.525 176.094 -0.049 0.000 1.096 78 V CA 0.319 62.562 62.300 -0.094 0.000 1.130 78 V CB 1.260 33.050 31.823 -0.055 0.000 1.048 78 V HN 0.702 nan 8.190 nan 0.000 0.484 79 E N 0.018 120.213 120.200 -0.008 0.000 2.446 79 E HA 0.726 5.076 4.350 -0.000 0.000 0.267 79 E C 0.640 177.262 176.600 0.037 0.000 0.955 79 E CA 0.052 56.460 56.400 0.014 0.000 0.842 79 E CB 1.478 31.195 29.700 0.028 0.000 1.504 79 E HN 0.541 nan 8.360 nan 0.000 0.438 80 A N 0.410 123.251 122.820 0.035 0.000 1.828 80 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 80 A C 0.524 178.139 177.584 0.053 0.000 1.203 80 A CA 1.569 53.628 52.037 0.037 0.000 0.614 80 A CB -0.963 18.055 19.000 0.029 0.000 0.844 80 A HN 0.527 nan 8.150 nan 0.000 0.445 81 E N 0.228 120.464 120.200 0.060 0.000 2.383 81 E HA 0.245 4.595 4.350 -0.000 0.000 0.264 81 E C -0.985 175.688 176.600 0.121 0.000 1.050 81 E CA 0.209 56.653 56.400 0.074 0.000 0.896 81 E CB 0.503 30.244 29.700 0.068 0.000 0.982 81 E HN 0.454 nan 8.360 nan 0.000 0.424 82 D N 0.799 121.287 120.400 0.147 0.000 3.152 82 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 82 D C -0.702 175.763 176.300 0.274 0.000 1.019 82 D CA 0.191 54.357 54.000 0.276 0.000 0.932 82 D CB -1.497 39.518 40.800 0.358 0.000 1.054 82 D HN 0.390 nan 8.370 nan 0.000 0.453 83 L N 0.063 121.372 121.223 0.144 0.000 2.386 83 L HA 0.815 5.154 4.340 -0.000 0.000 0.271 83 L C 0.922 177.810 176.870 0.029 0.000 0.993 83 L CA -0.049 54.873 54.840 0.136 0.000 0.819 83 L CB 2.226 44.338 42.059 0.089 0.000 1.294 83 L HN 0.169 nan 8.230 nan 0.000 0.414 84 G N 1.497 110.300 108.800 0.005 0.000 2.373 84 G HA2 0.196 4.156 3.960 -0.000 0.000 0.250 84 G HA3 0.196 4.156 3.960 -0.000 0.000 0.250 84 G C -1.809 173.013 174.900 -0.130 0.000 1.304 84 G CA -0.694 44.356 45.100 -0.083 0.000 0.948 84 G HN 0.262 nan 8.290 nan 0.000 0.474 85 V N 1.322 121.114 119.914 -0.203 0.000 2.383 85 V HA 0.538 4.658 4.120 -0.000 0.000 0.275 85 V C -0.582 175.267 176.094 -0.409 0.000 1.036 85 V CA -0.398 61.745 62.300 -0.261 0.000 0.889 85 V CB 0.463 32.111 31.823 -0.292 0.000 0.985 85 V HN 0.518 nan 8.190 nan 0.000 0.459 86 Y N 4.173 124.373 120.300 -0.167 0.000 2.335 86 Y HA 0.646 5.196 4.550 -0.000 0.000 0.323 86 Y C -0.320 175.552 175.900 -0.047 0.000 1.224 86 Y CA -0.123 57.994 58.100 0.029 0.000 1.241 86 Y CB 1.362 39.907 38.460 0.143 0.000 1.235 86 Y HN 0.519 nan 8.280 nan 0.000 0.492 87 Y N -0.001 120.656 120.300 0.596 0.000 2.544 87 Y HA 0.510 5.060 4.550 -0.000 0.000 0.342 87 Y C -0.577 175.639 175.900 0.526 0.000 1.062 87 Y CA -1.708 56.691 58.100 0.499 0.000 1.023 87 Y CB 1.558 40.212 38.460 0.322 0.000 1.308 87 Y HN 0.762 nan 8.280 nan 0.000 0.457 88 C N 0.898 120.418 119.300 0.368 0.000 2.493 88 C HA 0.891 5.351 4.460 -0.000 0.000 0.326 88 C C -1.074 173.970 174.990 0.091 0.000 1.200 88 C CA -1.122 57.722 59.018 -0.291 0.000 1.739 88 C CB 0.678 27.794 27.740 -1.040 0.000 2.300 88 C HN 0.731 nan 8.230 nan 0.000 0.500 89 F N 2.562 122.357 119.950 -0.259 0.000 2.576 89 F HA 0.679 5.206 4.527 0.000 0.000 0.313 89 F C -0.806 174.766 175.800 -0.380 0.000 1.078 89 F CA -0.403 57.338 58.000 -0.431 0.000 0.921 89 F CB 2.168 40.824 39.000 -0.574 0.000 1.232 89 F HN 0.849 nan 8.300 nan 0.000 0.459 90 Q N 3.003 122.157 119.800 -1.075 0.000 2.333 90 Q HA 0.652 4.992 4.340 -0.000 0.000 0.268 90 Q C -0.845 174.465 176.000 -1.149 0.000 1.007 90 Q CA -0.764 54.559 55.803 -0.800 0.000 0.810 90 Q CB 1.638 30.098 28.738 -0.464 0.000 1.264 90 Q HN 0.892 nan 8.270 nan 0.000 0.452 91 G N 1.525 109.887 108.800 -0.730 0.000 4.928 91 G HA2 0.429 4.388 3.960 -0.000 0.000 0.321 91 G HA3 0.429 4.388 3.960 -0.000 0.000 0.321 91 G C -0.318 174.417 174.900 -0.275 0.000 1.455 91 G CA -0.282 44.369 45.100 -0.748 0.000 1.081 91 G HN 0.569 nan 8.290 nan 0.000 0.569 92 S N -0.237 115.422 115.700 -0.068 0.000 3.142 92 S HA 0.201 4.671 4.470 -0.000 0.000 0.223 92 S C 0.241 174.811 174.600 -0.050 0.000 0.939 92 S CA -0.004 58.128 58.200 -0.114 0.000 0.826 92 S CB 0.159 63.019 63.200 -0.566 0.000 0.823 92 S HN 0.517 nan 8.310 nan 0.000 0.612 93 H N 1.952 121.085 119.070 0.105 0.000 2.594 93 H HA 0.443 4.999 4.556 -0.000 0.000 0.304 93 H C -0.552 174.611 175.328 -0.275 0.000 1.068 93 H CA -0.455 55.566 56.048 -0.043 0.000 1.308 93 H CB 0.133 29.868 29.762 -0.044 0.000 1.409 93 H HN 0.044 nan 8.280 nan 0.000 0.460 94 V N 6.565 126.263 119.914 -0.361 0.000 2.655 94 V HA 0.040 4.159 4.120 -0.000 0.000 0.300 94 V C -1.310 174.612 176.094 -0.288 0.000 1.044 94 V CA -1.025 60.896 62.300 -0.631 0.000 1.095 94 V CB 0.464 31.981 31.823 -0.511 0.000 0.952 94 V HN 0.703 nan 8.190 nan 0.000 0.485 95 P HA 0.275 nan 4.420 nan 0.000 0.280 95 P C -1.092 176.017 177.300 -0.318 0.000 1.244 95 P CA -0.396 62.510 63.100 -0.323 0.000 0.784 95 P CB 0.437 32.051 31.700 -0.142 0.000 0.913 96 Y N 0.498 120.735 120.300 -0.104 0.000 2.357 96 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 96 Y C 1.631 177.397 175.900 -0.222 0.000 1.260 96 Y CA 0.116 58.048 58.100 -0.281 0.000 1.425 96 Y CB 0.402 38.657 38.460 -0.343 0.000 1.326 96 Y HN 0.363 nan 8.280 nan 0.000 0.580 97 T N 1.802 116.211 114.554 -0.241 0.000 2.956 97 T HA 0.598 4.948 4.350 -0.000 0.000 0.312 97 T C -1.214 173.408 174.700 -0.129 0.000 1.151 97 T CA -0.740 61.309 62.100 -0.084 0.000 1.024 97 T CB 0.333 69.185 68.868 -0.027 0.000 1.140 97 T HN 0.288 nan 8.240 nan 0.000 0.473 98 F N 1.811 121.851 119.950 0.150 0.000 2.380 98 F HA 0.616 5.143 4.527 -0.000 0.000 0.321 98 F C 1.658 177.524 175.800 0.109 0.000 1.103 98 F CA -0.171 57.921 58.000 0.154 0.000 1.067 98 F CB 1.323 40.336 39.000 0.021 0.000 1.265 98 F HN 0.752 nan 8.300 nan 0.000 0.517 99 G N -0.170 108.868 108.800 0.396 0.000 3.609 99 G HA2 0.405 4.365 3.960 -0.000 0.000 0.280 99 G HA3 0.405 4.365 3.960 -0.000 0.000 0.280 99 G C 1.071 176.169 174.900 0.330 0.000 1.155 99 G CA 0.134 45.411 45.100 0.295 0.000 0.876 99 G HN 1.136 nan 8.290 nan 0.000 0.535 100 G N -0.217 108.815 108.800 0.386 0.000 2.609 100 G HA2 0.138 4.098 3.960 -0.000 0.000 0.235 100 G HA3 0.138 4.098 3.960 -0.000 0.000 0.235 100 G C 1.189 176.334 174.900 0.408 0.000 1.177 100 G CA 0.930 46.248 45.100 0.363 0.000 0.707 100 G HN 2.291 nan 8.290 nan 0.000 0.513 101 G N -1.824 107.168 108.800 0.320 0.000 2.712 101 G HA2 0.451 4.411 3.960 -0.000 0.000 0.686 101 G HA3 0.451 4.411 3.960 -0.000 0.000 0.686 101 G C 0.038 174.961 174.900 0.038 0.000 1.321 101 G CA 0.771 45.897 45.100 0.042 0.000 0.813 101 G HN 2.532 nan 8.290 nan 0.000 0.599 102 T N -1.094 113.508 114.554 0.080 0.000 2.792 102 T HA 0.700 5.049 4.350 -0.000 0.000 0.280 102 T C 0.015 174.777 174.700 0.102 0.000 0.990 102 T CA -0.639 61.520 62.100 0.097 0.000 0.960 102 T CB 1.357 70.301 68.868 0.126 0.000 0.939 102 T HN 0.716 nan 8.240 nan 0.000 0.439 103 K N 2.865 123.301 120.400 0.059 0.000 2.297 103 K HA 0.466 4.786 4.320 -0.000 0.000 0.286 103 K C -0.581 176.086 176.600 0.113 0.000 1.053 103 K CA -0.798 55.526 56.287 0.063 0.000 0.940 103 K CB 0.908 33.422 32.500 0.023 0.000 1.019 103 K HN 0.489 nan 8.250 nan 0.000 0.475 104 L N 4.058 125.392 121.223 0.185 0.000 2.272 104 L HA 0.195 4.535 4.340 -0.000 0.000 0.289 104 L C 0.023 176.963 176.870 0.116 0.000 1.032 104 L CA 0.579 55.526 54.840 0.179 0.000 0.810 104 L CB 0.292 42.564 42.059 0.355 0.000 1.205 104 L HN 0.906 nan 8.230 nan 0.000 0.422 105 E N 3.108 123.350 120.200 0.069 0.000 4.380 105 E HA 0.422 4.772 4.350 -0.000 0.000 0.137 105 E C -0.604 176.015 176.600 0.033 0.000 1.142 105 E CA -0.625 55.804 56.400 0.048 0.000 0.794 105 E CB 0.577 30.298 29.700 0.035 0.000 1.904 105 E HN 0.292 nan 8.360 nan 0.000 0.423 106 K N 0.632 121.037 120.400 0.008 0.000 4.447 106 K HA 0.397 4.717 4.320 -0.000 0.000 0.186 106 K C 0.704 177.308 176.600 0.007 0.000 1.136 106 K CA -0.090 56.201 56.287 0.006 0.000 1.893 106 K CB -0.694 31.807 32.500 0.003 0.000 2.651 106 K HN 0.486 nan 8.250 nan 0.000 0.552 107 R N 0.000 120.503 120.500 0.005 0.000 2.786 107 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 107 R CA 0.000 56.103 56.100 0.005 0.000 0.921 107 R CB 0.000 30.302 30.300 0.004 0.000 0.687 107 R HN 0.000 nan 8.270 nan 0.000 0.535