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 2apt_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGNTEKGDIP DGXYEASRPS HEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.079 52.037 0.070 0.000 0.836 2 A CB 0.000 19.074 19.000 0.124 0.000 0.831 3 A N 0.151 122.930 122.820 -0.069 0.000 1.972 3 A HA 0.371 4.691 4.320 0.001 0.000 0.219 3 A C 0.789 178.232 177.584 -0.234 0.000 1.169 3 A CA 2.093 53.962 52.037 -0.280 0.000 0.635 3 A CB -0.263 18.311 19.000 -0.711 0.000 0.810 3 A HN 1.516 nan 8.150 nan 0.000 0.446 4 V N 1.052 120.906 119.914 -0.101 0.000 2.444 4 V HA 0.489 4.609 4.120 0.001 0.000 0.294 4 V C -0.224 175.905 176.094 0.058 0.000 1.022 4 V CA -0.028 62.264 62.300 -0.013 0.000 0.850 4 V CB 1.386 33.246 31.823 0.061 0.000 0.992 4 V HN 0.471 nan 8.190 nan 0.000 0.426 5 T N 2.140 116.720 114.554 0.043 0.000 2.861 5 T HA 0.722 5.072 4.350 0.001 0.000 0.287 5 T C -0.813 173.937 174.700 0.084 0.000 1.003 5 T CA -0.840 61.301 62.100 0.069 0.000 0.977 5 T CB 1.956 70.856 68.868 0.053 0.000 0.996 5 T HN 0.561 nan 8.240 nan 0.000 0.448 6 Q N 1.453 121.319 119.800 0.110 0.000 2.309 6 Q HA 0.704 5.044 4.340 0.001 0.000 0.264 6 Q C -0.694 175.385 176.000 0.131 0.000 1.008 6 Q CA -1.057 54.840 55.803 0.157 0.000 0.853 6 Q CB 2.228 31.089 28.738 0.205 0.000 1.314 6 Q HN 0.951 nan 8.270 nan 0.000 0.448 7 S N 0.608 116.390 115.700 0.136 0.000 2.546 7 S HA 0.697 5.167 4.470 0.001 0.000 0.274 7 S C -2.822 171.820 174.600 0.069 0.000 1.121 7 S CA -1.424 56.829 58.200 0.087 0.000 0.887 7 S CB 2.011 65.249 63.200 0.063 0.000 1.094 7 S HN 0.335 nan 8.310 nan 0.000 0.474 8 P HA 0.373 nan 4.420 nan 0.000 0.274 8 P C 0.143 177.470 177.300 0.044 0.000 1.256 8 P CA -0.645 62.473 63.100 0.031 0.000 0.795 8 P CB 0.673 32.378 31.700 0.008 0.000 1.038 9 R N 0.037 120.561 120.500 0.039 0.000 2.240 9 R HA 0.194 4.534 4.340 0.001 0.000 0.203 9 R C 0.290 176.607 176.300 0.027 0.000 1.011 9 R CA 0.639 56.762 56.100 0.039 0.000 1.007 9 R CB -0.294 30.029 30.300 0.037 0.000 0.911 9 R HN 0.537 nan 8.270 nan 0.000 0.468 10 N N 0.802 119.515 118.700 0.021 0.000 2.308 10 N HA 0.210 4.951 4.740 0.001 0.000 0.283 10 N C -1.534 173.980 175.510 0.006 0.000 1.105 10 N CA -0.640 52.420 53.050 0.017 0.000 0.840 10 N CB 2.787 41.284 38.487 0.016 0.000 1.633 10 N HN -0.212 nan 8.380 nan 0.000 0.476 11 K N 1.051 121.453 120.400 0.004 0.000 2.588 11 K HA 0.281 4.601 4.320 0.001 0.000 0.250 11 K C -1.743 174.855 176.600 -0.004 0.000 0.972 11 K CA -0.658 55.622 56.287 -0.011 0.000 0.821 11 K CB 1.341 33.819 32.500 -0.037 0.000 1.249 11 K HN 0.307 nan 8.250 nan 0.000 0.442 12 V N 3.257 123.168 119.914 -0.005 0.000 2.370 12 V HA 0.953 5.073 4.120 0.001 0.000 0.279 12 V C -0.741 175.346 176.094 -0.013 0.000 1.029 12 V CA 0.128 62.426 62.300 -0.003 0.000 0.870 12 V CB 0.699 32.524 31.823 0.002 0.000 0.984 12 V HN 0.872 nan 8.190 nan 0.000 0.451 13 A N 5.431 128.242 122.820 -0.014 0.000 2.387 13 A HA 0.928 5.248 4.320 0.001 0.000 0.303 13 A C -0.791 176.781 177.584 -0.020 0.000 1.145 13 A CA -0.744 51.279 52.037 -0.024 0.000 0.801 13 A CB 2.156 21.132 19.000 -0.039 0.000 1.342 13 A HN 1.173 nan 8.150 nan 0.000 0.440 14 V N 0.822 120.721 119.914 -0.025 0.000 2.483 14 V HA 0.351 4.471 4.120 0.001 0.000 0.295 14 V C 0.426 176.503 176.094 -0.028 0.000 1.035 14 V CA -0.488 61.799 62.300 -0.022 0.000 0.896 14 V CB 1.626 33.437 31.823 -0.020 0.000 0.986 14 V HN 0.966 nan 8.190 nan 0.000 0.447 15 T N 4.191 118.730 114.554 -0.025 0.000 2.765 15 T HA 0.286 4.636 4.350 0.001 0.000 0.275 15 T C 1.219 175.898 174.700 -0.035 0.000 1.007 15 T CA 1.562 63.644 62.100 -0.030 0.000 1.175 15 T CB -0.099 68.755 68.868 -0.024 0.000 0.993 15 T HN 1.474 nan 8.240 nan 0.000 0.510 16 G N 2.979 111.752 108.800 -0.045 0.000 2.238 16 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 16 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 16 G C 0.018 174.887 174.900 -0.051 0.000 0.996 16 G CA 0.029 45.102 45.100 -0.046 0.000 0.632 16 G HN 0.768 nan 8.290 nan 0.000 0.503 17 E N 1.098 121.267 120.200 -0.052 0.000 2.413 17 E HA 0.323 4.674 4.350 0.001 0.000 0.263 17 E C 0.227 176.784 176.600 -0.072 0.000 1.015 17 E CA -0.175 56.192 56.400 -0.056 0.000 0.916 17 E CB 0.320 29.989 29.700 -0.051 0.000 0.947 17 E HN 0.245 nan 8.360 nan 0.000 0.440 18 K N 3.370 123.727 120.400 -0.071 0.000 2.285 18 K HA 0.211 4.532 4.320 0.001 0.000 0.286 18 K C -1.326 175.218 176.600 -0.093 0.000 1.072 18 K CA -0.463 55.773 56.287 -0.085 0.000 0.913 18 K CB 0.798 33.255 32.500 -0.072 0.000 1.067 18 K HN 0.248 nan 8.250 nan 0.000 0.479 19 V N 3.457 123.298 119.914 -0.121 0.000 2.459 19 V HA 0.275 4.396 4.120 0.001 0.000 0.295 19 V C -0.143 175.847 176.094 -0.173 0.000 1.029 19 V CA -0.747 61.470 62.300 -0.139 0.000 0.874 19 V CB 1.807 33.533 31.823 -0.161 0.000 0.985 19 V HN 0.730 nan 8.190 nan 0.000 0.438 20 T N 6.481 120.940 114.554 -0.157 0.000 2.770 20 T HA 0.642 4.992 4.350 0.001 0.000 0.283 20 T C -0.410 174.173 174.700 -0.195 0.000 0.988 20 T CA -0.297 61.698 62.100 -0.175 0.000 0.957 20 T CB 0.783 69.583 68.868 -0.113 0.000 0.930 20 T HN 0.371 nan 8.240 nan 0.000 0.443 21 L N 2.386 123.429 121.223 -0.300 0.000 2.317 21 L HA 0.618 4.959 4.340 0.001 0.000 0.281 21 L C 0.315 177.143 176.870 -0.071 0.000 1.024 21 L CA -0.787 53.899 54.840 -0.258 0.000 0.810 21 L CB 1.701 43.436 42.059 -0.540 0.000 1.240 21 L HN 0.531 nan 8.230 nan 0.000 0.427 22 S N 1.076 116.851 115.700 0.126 0.000 2.501 22 S HA 0.532 5.002 4.470 0.001 0.000 0.301 22 S C -0.938 173.879 174.600 0.362 0.000 1.096 22 S CA -0.536 57.796 58.200 0.221 0.000 1.063 22 S CB 1.843 65.115 63.200 0.119 0.000 1.042 22 S HN 0.704 nan 8.310 nan 0.000 0.494 23 c N 3.310 122.107 118.600 0.328 0.000 2.481 23 c HA 0.702 5.273 4.570 0.001 0.000 0.324 23 c C -1.537 172.620 174.090 0.110 0.000 1.170 23 c CA -0.403 56.032 56.329 0.175 0.000 1.361 23 c CB 0.562 43.053 42.510 -0.031 0.000 1.977 23 c HN 0.916 nan 8.230 nan 0.000 0.459 24 Q N 3.201 123.039 119.800 0.063 0.000 2.353 24 Q HA 0.671 5.011 4.340 0.001 0.000 0.268 24 Q C -1.013 174.982 176.000 -0.008 0.000 1.045 24 Q CA -0.155 55.669 55.803 0.035 0.000 0.811 24 Q CB 2.056 30.817 28.738 0.038 0.000 1.305 24 Q HN 0.836 nan 8.270 nan 0.000 0.447 25 Q N -1.105 118.673 119.800 -0.038 0.000 2.423 25 Q HA 0.732 5.073 4.340 0.001 0.000 0.278 25 Q C -0.333 175.607 176.000 -0.100 0.000 1.097 25 Q CA -0.848 54.899 55.803 -0.093 0.000 0.809 25 Q CB 1.633 30.297 28.738 -0.123 0.000 1.391 25 Q HN 0.557 nan 8.270 nan 0.000 0.428 26 T N -2.547 111.917 114.554 -0.150 0.000 3.145 26 T HA 0.268 4.619 4.350 0.001 0.000 0.281 26 T C 0.084 174.665 174.700 -0.198 0.000 1.003 26 T CA -0.298 61.724 62.100 -0.130 0.000 0.901 26 T CB -0.164 68.643 68.868 -0.101 0.000 1.112 26 T HN 0.525 nan 8.240 nan 0.000 0.535 27 N N 2.363 120.868 118.700 -0.326 0.000 2.424 27 N HA 0.048 4.788 4.740 0.001 0.000 0.178 27 N C 0.591 175.854 175.510 -0.412 0.000 1.060 27 N CA 0.323 53.056 53.050 -0.529 0.000 0.901 27 N CB -0.289 37.557 38.487 -1.069 0.000 0.979 27 N HN 0.499 nan 8.380 nan 0.000 0.451 28 N N 0.607 119.198 118.700 -0.182 0.000 2.754 28 N HA -0.205 4.535 4.740 0.001 0.000 0.248 28 N C -1.092 174.527 175.510 0.181 0.000 1.093 28 N CA 0.538 53.638 53.050 0.084 0.000 0.699 28 N CB -2.010 36.498 38.487 0.036 0.000 1.016 28 N HN 0.517 nan 8.380 nan 0.000 0.552 29 H N -0.769 118.305 119.070 0.006 0.000 2.505 29 H HA 0.260 4.816 4.556 0.001 0.000 0.351 29 H C 1.146 176.381 175.328 -0.155 0.000 1.151 29 H CA -0.391 55.636 56.048 -0.034 0.000 1.339 29 H CB 0.839 30.560 29.762 -0.069 0.000 1.483 29 H HN 0.311 nan 8.280 nan 0.000 0.558 30 N N 0.581 119.341 118.700 0.101 0.000 2.290 30 N HA -0.071 4.669 4.740 0.001 0.000 0.179 30 N C -0.400 175.034 175.510 -0.127 0.000 1.016 30 N CA 0.412 53.477 53.050 0.025 0.000 0.871 30 N CB 0.261 38.821 38.487 0.121 0.000 0.987 30 N HN 0.519 nan 8.380 nan 0.000 0.431 31 N N 0.430 119.049 118.700 -0.135 0.000 2.473 31 N HA 0.429 5.170 4.740 0.001 0.000 0.291 31 N C -0.969 174.248 175.510 -0.488 0.000 1.083 31 N CA -0.071 52.779 53.050 -0.334 0.000 0.951 31 N CB 1.414 39.739 38.487 -0.270 0.000 1.164 31 N HN -0.057 nan 8.380 nan 0.000 0.480 32 M N 1.724 120.833 119.600 -0.817 0.000 2.531 32 M HA 0.441 4.922 4.480 0.001 0.000 0.286 32 M C -1.730 174.070 176.300 -0.833 0.000 1.232 32 M CA -0.640 54.257 55.300 -0.672 0.000 0.877 32 M CB 2.246 34.505 32.600 -0.569 0.000 1.726 32 M HN 0.504 nan 8.290 nan 0.000 0.463 33 Y N -0.763 119.537 120.300 -0.001 0.000 2.544 33 Y HA 0.470 5.021 4.550 0.000 0.000 0.342 33 Y C -1.606 174.380 175.900 0.144 0.000 1.062 33 Y CA -0.654 57.525 58.100 0.132 0.000 1.023 33 Y CB 1.778 40.242 38.460 0.006 0.000 1.308 33 Y HN 0.661 nan 8.280 nan 0.000 0.457 34 W N 2.544 124.058 121.300 0.358 0.000 2.619 34 W HA 0.631 5.291 4.660 0.000 0.000 0.327 34 W C -1.460 175.101 176.519 0.070 0.000 1.027 34 W CA -0.557 56.929 57.345 0.234 0.000 1.233 34 W CB 1.309 30.804 29.460 0.058 0.000 1.370 34 W HN 0.408 nan 8.180 nan 0.000 0.453 35 Y N 2.193 122.838 120.300 0.575 0.000 2.598 35 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 35 Y C 0.283 176.372 175.900 0.314 0.000 1.038 35 Y CA -1.388 56.936 58.100 0.374 0.000 1.100 35 Y CB 1.878 40.558 38.460 0.367 0.000 1.281 35 Y HN 0.316 nan 8.280 nan 0.000 0.488 36 R N 0.922 121.578 120.500 0.261 0.000 2.803 36 R HA 0.602 4.942 4.340 0.001 0.000 0.276 36 R C -1.516 174.830 176.300 0.075 0.000 0.978 36 R CA -1.143 54.927 56.100 -0.049 0.000 0.939 36 R CB 2.115 32.153 30.300 -0.437 0.000 1.179 36 R HN 0.680 nan 8.270 nan 0.000 0.472 37 Q N 1.785 121.625 119.800 0.066 0.000 2.331 37 Q HA 0.287 4.628 4.340 0.001 0.000 0.267 37 Q C -1.516 174.507 176.000 0.040 0.000 1.006 37 Q CA -0.619 55.243 55.803 0.098 0.000 0.818 37 Q CB 1.771 30.642 28.738 0.221 0.000 1.276 37 Q HN 0.676 nan 8.270 nan 0.000 0.450 38 D N 2.737 123.171 120.400 0.056 0.000 2.857 38 D HA 0.166 4.807 4.640 0.001 0.000 0.227 38 D C -0.851 175.521 176.300 0.119 0.000 1.192 38 D CA -0.506 53.541 54.000 0.077 0.000 0.857 38 D CB 2.245 43.089 40.800 0.072 0.000 1.645 38 D HN 0.434 nan 8.370 nan 0.000 0.482 39 T N 0.262 114.868 114.554 0.088 0.000 2.905 39 T HA 0.313 4.663 4.350 0.001 0.000 0.299 39 T C 1.379 176.102 174.700 0.037 0.000 1.024 39 T CA 1.624 63.755 62.100 0.051 0.000 1.151 39 T CB 0.397 69.284 68.868 0.032 0.000 0.987 39 T HN 0.725 nan 8.240 nan 0.000 0.535 40 G N 2.751 111.531 108.800 -0.032 0.000 2.184 40 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 40 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 40 G C 0.676 175.421 174.900 -0.258 0.000 0.975 40 G CA 0.523 45.537 45.100 -0.143 0.000 0.642 40 G HN 0.838 nan 8.290 nan 0.000 0.536 41 H N -0.052 119.013 119.070 -0.008 0.000 2.927 41 H HA 0.366 4.923 4.556 0.000 0.000 0.255 41 H C 1.913 177.236 175.328 -0.010 0.000 0.974 41 H CA 1.211 57.258 56.048 -0.001 0.000 1.199 41 H CB 0.889 30.657 29.762 0.010 0.000 1.447 41 H HN 1.367 nan 8.280 nan 0.000 0.467 42 G N 1.768 110.617 108.800 0.082 0.000 2.553 42 G HA2 -0.266 3.694 3.960 0.001 0.000 0.242 42 G HA3 -0.266 3.694 3.960 0.001 0.000 0.242 42 G C -0.846 174.071 174.900 0.028 0.000 1.277 42 G CA -0.447 44.660 45.100 0.011 0.000 0.910 42 G HN 0.095 nan 8.290 nan 0.000 0.576 43 L N 1.536 122.748 121.223 -0.018 0.000 2.264 43 L HA 0.578 4.918 4.340 0.001 0.000 0.289 43 L C 1.088 178.088 176.870 0.218 0.000 1.044 43 L CA -0.009 54.850 54.840 0.032 0.000 0.807 43 L CB 0.999 42.915 42.059 -0.238 0.000 1.192 43 L HN 0.586 nan 8.230 nan 0.000 0.425 44 R N 2.935 123.593 120.500 0.264 0.000 2.460 44 R HA 0.487 4.827 4.340 0.001 0.000 0.303 44 R C -0.810 175.627 176.300 0.229 0.000 0.968 44 R CA -1.170 55.058 56.100 0.214 0.000 0.889 44 R CB 2.208 32.552 30.300 0.074 0.000 1.123 44 R HN 0.297 nan 8.270 nan 0.000 0.455 45 L N 3.966 125.249 121.223 0.100 0.000 2.319 45 L HA 0.208 4.549 4.340 0.001 0.000 0.280 45 L C 0.441 177.252 176.870 -0.099 0.000 1.099 45 L CA 0.618 55.357 54.840 -0.168 0.000 0.828 45 L CB 0.676 42.621 42.059 -0.191 0.000 1.150 45 L HN 0.714 nan 8.230 nan 0.000 0.442 46 I N 3.419 123.916 120.570 -0.121 0.000 2.681 46 I HA 0.144 4.314 4.170 0.001 0.000 0.247 46 I C 0.173 176.095 176.117 -0.325 0.000 1.091 46 I CA 0.036 61.200 61.300 -0.228 0.000 1.442 46 I CB 0.030 37.835 38.000 -0.324 0.000 1.219 46 I HN 0.507 nan 8.210 nan 0.000 0.451 47 H N -1.055 118.099 119.070 0.140 0.000 3.046 47 H HA 0.418 4.975 4.556 0.000 0.000 0.361 47 H C -1.620 173.953 175.328 0.408 0.000 1.235 47 H CA -0.635 55.538 56.048 0.208 0.000 1.146 47 H CB 2.229 32.089 29.762 0.164 0.000 1.859 47 H HN 0.003 nan 8.280 nan 0.000 0.548 48 Y N -1.015 119.452 120.300 0.279 0.000 2.715 48 Y HA 0.695 5.245 4.550 0.000 0.000 0.331 48 Y C -0.859 174.814 175.900 -0.378 0.000 1.197 48 Y CA -1.122 56.929 58.100 -0.081 0.000 1.079 48 Y CB 1.591 39.887 38.460 -0.273 0.000 1.298 48 Y HN 0.463 nan 8.280 nan 0.000 0.477 49 S N -0.282 114.973 115.700 -0.741 0.000 2.546 49 S HA 0.421 4.891 4.470 0.001 0.000 0.272 49 S C -1.462 172.762 174.600 -0.627 0.000 1.140 49 S CA -0.562 57.182 58.200 -0.761 0.000 0.920 49 S CB 0.522 63.095 63.200 -1.044 0.000 1.083 49 S HN 0.648 nan 8.310 nan 0.000 0.476 50 Y N 2.938 123.103 120.300 -0.224 0.000 2.466 50 Y HA 0.491 5.041 4.550 0.001 0.000 0.272 50 Y C 1.461 177.287 175.900 -0.124 0.000 1.169 50 Y CA 0.564 58.583 58.100 -0.135 0.000 1.285 50 Y CB 0.563 38.991 38.460 -0.053 0.000 1.078 50 Y HN 0.944 nan 8.280 nan 0.000 0.523 51 G N -1.150 107.629 108.800 -0.035 0.000 2.340 51 G HA2 0.418 4.378 3.960 0.001 0.000 0.300 51 G HA3 0.418 4.378 3.960 0.001 0.000 0.300 51 G C -1.335 173.554 174.900 -0.018 0.000 1.488 51 G CA -0.725 44.380 45.100 0.008 0.000 0.878 51 G HN 0.180 nan 8.290 nan 0.000 0.618 52 A N -0.380 122.463 122.820 0.038 0.000 2.563 52 A HA 0.530 4.851 4.320 0.001 0.000 0.256 52 A C 1.812 179.411 177.584 0.024 0.000 1.056 52 A CA 2.314 54.374 52.037 0.038 0.000 0.775 52 A CB -0.537 18.508 19.000 0.075 0.000 0.973 52 A HN 2.918 nan 8.150 nan 0.000 0.516 53 G N 1.696 110.506 108.800 0.017 0.000 2.232 53 G HA2 -0.247 3.713 3.960 0.001 0.000 0.226 53 G HA3 -0.247 3.713 3.960 0.001 0.000 0.226 53 G C 0.257 175.160 174.900 0.006 0.000 0.996 53 G CA 0.232 45.342 45.100 0.017 0.000 0.626 53 G HN 1.204 nan 8.290 nan 0.000 0.509 54 N N 0.941 119.633 118.700 -0.014 0.000 2.405 54 N HA 0.614 5.355 4.740 0.001 0.000 0.299 54 N C -0.469 174.995 175.510 -0.077 0.000 1.075 54 N CA 0.833 53.868 53.050 -0.025 0.000 0.884 54 N CB 1.792 40.286 38.487 0.012 0.000 1.194 54 N HN 0.508 nan 8.380 nan 0.000 0.491 55 T N -0.519 113.989 114.554 -0.076 0.000 2.933 55 T HA 0.456 4.806 4.350 0.001 0.000 0.305 55 T C -1.044 173.552 174.700 -0.172 0.000 1.092 55 T CA -0.901 61.140 62.100 -0.099 0.000 1.008 55 T CB 2.200 71.081 68.868 0.022 0.000 1.102 55 T HN 0.402 nan 8.240 nan 0.000 0.469 56 E N 1.622 121.603 120.200 -0.365 0.000 2.277 56 E HA 0.424 4.775 4.350 0.001 0.000 0.266 56 E C -0.523 175.956 176.600 -0.201 0.000 0.901 56 E CA -1.059 55.089 56.400 -0.420 0.000 0.782 56 E CB 2.121 31.241 29.700 -0.966 0.000 1.228 56 E HN 0.572 nan 8.360 nan 0.000 0.424 57 K N 0.730 121.128 120.400 -0.003 0.000 2.185 57 K HA 0.443 4.763 4.320 0.001 0.000 0.271 57 K C 0.494 177.147 176.600 0.088 0.000 1.013 57 K CA -0.339 56.003 56.287 0.092 0.000 0.943 57 K CB 1.210 33.758 32.500 0.081 0.000 0.998 57 K HN 0.631 nan 8.250 nan 0.000 0.468 58 G N 0.867 109.684 108.800 0.029 0.000 2.945 58 G HA2 0.023 3.983 3.960 0.001 0.000 0.156 58 G HA3 0.023 3.983 3.960 0.001 0.000 0.156 58 G C 0.220 175.140 174.900 0.033 0.000 1.375 58 G CA -0.276 44.895 45.100 0.118 0.000 1.039 58 G HN 0.543 nan 8.290 nan 0.000 0.586 59 D N -0.207 120.203 120.400 0.017 0.000 2.289 59 D HA -0.025 4.615 4.640 0.001 0.000 0.207 59 D C 1.263 177.566 176.300 0.006 0.000 0.966 59 D CA 0.908 54.922 54.000 0.024 0.000 0.868 59 D CB 0.466 41.287 40.800 0.036 0.000 0.943 59 D HN 0.400 nan 8.370 nan 0.000 0.514 60 I N -2.707 117.846 120.570 -0.030 0.000 2.908 60 I HA 0.259 4.430 4.170 0.001 0.000 0.319 60 I C -2.399 173.715 176.117 -0.005 0.000 1.471 60 I CA -1.487 59.812 61.300 -0.003 0.000 0.809 60 I CB 1.800 39.807 38.000 0.012 0.000 2.186 60 I HN -0.354 nan 8.210 nan 0.000 0.607 61 P HA 0.029 nan 4.420 nan 0.000 0.231 61 P C -0.151 177.261 177.300 0.186 0.000 1.168 61 P CA 0.561 63.595 63.100 -0.110 0.000 0.779 61 P CB 0.087 31.691 31.700 -0.160 0.000 0.844 62 D N 1.195 121.681 120.400 0.143 0.000 2.450 62 D HA 0.302 4.942 4.640 0.001 0.000 0.247 62 D C 1.403 177.731 176.300 0.046 0.000 1.162 62 D CA 1.492 55.551 54.000 0.099 0.000 0.879 62 D CB -0.002 40.829 40.800 0.051 0.000 1.163 62 D HN 0.193 nan 8.370 nan 0.000 0.472 66 E N 0.920 121.167 120.200 0.078 0.000 2.320 66 E HA 0.920 5.270 4.350 0.001 0.000 0.264 66 E C -1.213 175.205 176.600 -0.304 0.000 0.923 66 E CA -1.297 55.005 56.400 -0.164 0.000 0.796 66 E CB 2.606 32.236 29.700 -0.116 0.000 1.262 66 E HN 0.624 nan 8.360 nan 0.000 0.428 67 A N 0.835 123.387 122.820 -0.446 0.000 2.469 67 A HA 0.757 5.077 4.320 0.001 0.000 0.299 67 A C -1.194 176.302 177.584 -0.147 0.000 1.098 67 A CA -0.609 51.216 52.037 -0.355 0.000 0.737 67 A CB 2.033 20.818 19.000 -0.359 0.000 1.312 67 A HN 0.341 nan 8.150 nan 0.000 0.414 68 S N -0.117 115.554 115.700 -0.048 0.000 2.575 68 S HA 0.617 5.087 4.470 0.001 0.000 0.278 68 S C -1.025 173.729 174.600 0.257 0.000 1.139 68 S CA -0.563 57.679 58.200 0.071 0.000 0.954 68 S CB 1.361 64.564 63.200 0.005 0.000 1.054 68 S HN 0.905 nan 8.310 nan 0.000 0.483 69 R N 5.199 125.847 120.500 0.246 0.000 2.505 69 R HA 0.484 4.825 4.340 0.001 0.000 0.284 69 R C -1.977 174.389 176.300 0.110 0.000 1.324 69 R CA -1.976 54.263 56.100 0.233 0.000 1.432 69 R CB 0.783 31.128 30.300 0.075 0.000 1.107 69 R HN 0.490 nan 8.270 nan 0.000 0.587 70 P HA 0.014 nan 4.420 nan 0.000 0.231 70 P C -0.609 176.728 177.300 0.061 0.000 1.168 70 P CA 0.586 63.726 63.100 0.067 0.000 0.779 70 P CB 0.478 32.214 31.700 0.059 0.000 0.844 71 S N -2.787 112.956 115.700 0.071 0.000 2.656 71 S HA 0.205 4.675 4.470 0.001 0.000 0.273 71 S C 0.847 175.502 174.600 0.092 0.000 1.168 71 S CA -0.665 57.582 58.200 0.078 0.000 0.817 71 S CB 0.635 63.878 63.200 0.072 0.000 1.146 71 S HN -0.005 nan 8.310 nan 0.000 0.475 72 H N 0.453 119.523 119.070 0.000 0.000 2.421 72 H HA -0.027 4.530 4.556 0.001 0.000 0.298 72 H C 0.901 176.221 175.328 -0.013 0.000 1.087 72 H CA 2.259 58.299 56.048 -0.014 0.000 1.330 72 H CB 0.259 30.013 29.762 -0.014 0.000 1.388 72 H HN 0.729 nan 8.280 nan 0.000 0.526 73 E N -0.130 120.097 120.200 0.045 0.000 2.400 73 E HA 0.102 4.452 4.350 0.001 0.000 0.195 73 E C 0.388 176.994 176.600 0.009 0.000 1.012 73 E CA 0.065 56.468 56.400 0.005 0.000 0.875 73 E CB 0.654 30.382 29.700 0.047 0.000 0.859 73 E HN 0.311 nan 8.360 nan 0.000 0.498 74 Q N -0.082 119.748 119.800 0.050 0.000 2.356 74 Q HA 0.428 4.769 4.340 0.001 0.000 0.270 74 Q C -1.636 174.500 176.000 0.226 0.000 1.058 74 Q CA -0.778 55.094 55.803 0.115 0.000 0.802 74 Q CB 1.474 30.274 28.738 0.103 0.000 1.303 74 Q HN 0.066 nan 8.270 nan 0.000 0.444 75 F N 1.472 121.462 119.950 0.068 0.000 2.617 75 F HA 0.443 4.971 4.527 0.001 0.000 0.325 75 F C -1.313 174.702 175.800 0.359 0.000 1.179 75 F CA -0.554 57.527 58.000 0.135 0.000 0.965 75 F CB 1.816 40.839 39.000 0.037 0.000 1.232 75 F HN 0.321 nan 8.300 nan 0.000 0.461 76 S N 5.629 121.388 115.700 0.097 0.000 2.509 76 S HA 0.704 5.174 4.470 0.001 0.000 0.297 76 S C -1.313 173.077 174.600 -0.351 0.000 1.118 76 S CA -0.566 57.625 58.200 -0.016 0.000 1.074 76 S CB 1.822 65.000 63.200 -0.036 0.000 1.038 76 S HN 0.598 nan 8.310 nan 0.000 0.498 77 L N 4.325 125.171 121.223 -0.628 0.000 2.287 77 L HA 0.571 4.911 4.340 0.001 0.000 0.287 77 L C -1.330 175.258 176.870 -0.470 0.000 1.022 77 L CA -0.381 53.963 54.840 -0.827 0.000 0.814 77 L CB 0.718 41.809 42.059 -1.613 0.000 1.217 77 L HN 0.473 nan 8.230 nan 0.000 0.420 78 I N 6.466 126.872 120.570 -0.274 0.000 2.330 78 I HA 0.247 4.417 4.170 0.001 0.000 0.289 78 I C -0.495 175.552 176.117 -0.117 0.000 1.001 78 I CA -0.725 60.464 61.300 -0.185 0.000 1.193 78 I CB 1.196 39.114 38.000 -0.138 0.000 1.345 78 I HN 0.445 nan 8.210 nan 0.000 0.461 79 L N 6.724 127.848 121.223 -0.166 0.000 2.295 79 L HA 0.176 4.516 4.340 0.001 0.000 0.288 79 L C 1.273 178.036 176.870 -0.179 0.000 1.079 79 L CA 0.344 55.054 54.840 -0.217 0.000 0.830 79 L CB 1.201 43.116 42.059 -0.240 0.000 1.200 79 L HN 0.548 nan 8.230 nan 0.000 0.438 80 V N 2.143 121.957 119.914 -0.167 0.000 2.453 80 V HA 0.002 4.123 4.120 0.001 0.000 0.247 80 V C 0.965 176.995 176.094 -0.107 0.000 1.048 80 V CA 1.545 63.774 62.300 -0.117 0.000 1.049 80 V CB 0.558 32.326 31.823 -0.091 0.000 0.672 80 V HN 0.756 nan 8.190 nan 0.000 0.457 81 S N 0.222 115.848 115.700 -0.124 0.000 2.571 81 S HA 0.704 5.175 4.470 0.001 0.000 0.238 81 S C -0.232 174.299 174.600 -0.114 0.000 1.153 81 S CA -0.169 57.971 58.200 -0.101 0.000 1.141 81 S CB 0.514 63.666 63.200 -0.080 0.000 1.133 81 S HN 0.994 nan 8.310 nan 0.000 0.464 82 A N 3.575 126.331 122.820 -0.107 0.000 2.546 82 A HA 0.521 4.842 4.320 0.001 0.000 0.243 82 A C 0.767 178.305 177.584 -0.076 0.000 1.063 82 A CA 0.543 52.518 52.037 -0.103 0.000 0.757 82 A CB -0.207 18.744 19.000 -0.083 0.000 0.991 82 A HN 1.084 nan 8.150 nan 0.000 0.503 83 T N 0.273 114.783 114.554 -0.073 0.000 2.893 83 T HA 0.625 4.975 4.350 0.001 0.000 0.291 83 T C -2.349 172.340 174.700 -0.018 0.000 1.028 83 T CA -1.832 60.241 62.100 -0.046 0.000 0.995 83 T CB 1.946 70.782 68.868 -0.052 0.000 1.051 83 T HN 0.207 nan 8.240 nan 0.000 0.470 84 P HA -0.132 nan 4.420 nan 0.000 0.218 84 P C 1.668 178.981 177.300 0.021 0.000 1.146 84 P CA 1.325 64.430 63.100 0.009 0.000 0.813 84 P CB -0.046 31.657 31.700 0.006 0.000 0.778 85 S N -1.252 114.457 115.700 0.015 0.000 2.515 85 S HA -0.120 4.351 4.470 0.001 0.000 0.231 85 S C 1.627 176.259 174.600 0.054 0.000 0.987 85 S CA 0.600 58.816 58.200 0.026 0.000 0.936 85 S CB -0.954 62.255 63.200 0.015 0.000 0.766 85 S HN 0.282 nan 8.310 nan 0.000 0.528 86 Q N 1.418 121.258 119.800 0.066 0.000 2.403 86 Q HA 0.256 4.597 4.340 0.001 0.000 0.203 86 Q C -0.231 175.908 176.000 0.233 0.000 0.932 86 Q CA -0.124 55.780 55.803 0.168 0.000 0.945 86 Q CB 0.158 28.955 28.738 0.099 0.000 1.045 86 Q HN 0.403 nan 8.270 nan 0.000 0.511 87 S N 0.958 116.738 115.700 0.132 0.000 2.498 87 S HA 0.273 4.743 4.470 0.001 0.000 0.281 87 S C -0.107 174.549 174.600 0.094 0.000 1.265 87 S CA -0.096 58.179 58.200 0.126 0.000 1.071 87 S CB 0.875 64.116 63.200 0.069 0.000 0.894 87 S HN 0.204 nan 8.310 nan 0.000 0.491 88 S N 1.908 117.666 115.700 0.095 0.000 2.669 88 S HA 0.447 4.917 4.470 0.001 0.000 0.266 88 S C -1.709 172.849 174.600 -0.070 0.000 1.149 88 S CA -0.702 57.452 58.200 -0.078 0.000 0.842 88 S CB 0.513 63.500 63.200 -0.355 0.000 1.160 88 S HN 0.384 nan 8.310 nan 0.000 0.487 89 V N 2.668 122.496 119.914 -0.144 0.000 2.370 89 V HA 0.521 4.641 4.120 0.001 0.000 0.283 89 V C -1.382 174.566 176.094 -0.244 0.000 1.023 89 V CA -0.342 61.885 62.300 -0.121 0.000 0.857 89 V CB 0.713 32.492 31.823 -0.074 0.000 0.985 89 V HN 0.753 nan 8.190 nan 0.000 0.443 90 Y N 4.317 124.547 120.300 -0.117 0.000 2.341 90 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 90 Y C -0.377 175.565 175.900 0.071 0.000 1.014 90 Y CA -0.548 57.617 58.100 0.107 0.000 1.111 90 Y CB 1.635 40.157 38.460 0.103 0.000 1.194 90 Y HN 0.516 nan 8.280 nan 0.000 0.462 91 F N 2.240 122.560 119.950 0.616 0.000 2.518 91 F HA 0.437 4.964 4.527 0.001 0.000 0.323 91 F C -0.136 175.878 175.800 0.356 0.000 1.129 91 F CA -0.961 57.316 58.000 0.461 0.000 0.920 91 F CB 1.140 40.357 39.000 0.362 0.000 1.160 91 F HN 0.460 nan 8.300 nan 0.000 0.440 92 c N 3.395 122.016 118.600 0.035 0.000 2.398 92 c HA 0.948 5.518 4.570 0.001 0.000 0.364 92 c C -0.069 174.036 174.090 0.025 0.000 1.219 92 c CA -0.053 55.993 56.329 -0.472 0.000 2.312 92 c CB -0.259 41.675 42.510 -0.960 0.000 2.428 92 c HN 0.968 nan 8.230 nan 0.000 0.564 93 A N 3.340 126.156 122.820 -0.007 0.000 2.556 93 A HA 0.881 5.202 4.320 0.001 0.000 0.294 93 A C -0.457 177.173 177.584 0.076 0.000 1.091 93 A CA -0.038 51.946 52.037 -0.089 0.000 0.704 93 A CB 1.532 20.166 19.000 -0.610 0.000 1.300 93 A HN 1.643 nan 8.150 nan 0.000 0.406 94 S N -0.394 115.361 115.700 0.091 0.000 2.677 94 S HA 0.989 5.460 4.470 0.001 0.000 0.304 94 S C -0.070 174.600 174.600 0.117 0.000 1.108 94 S CA -0.160 58.122 58.200 0.137 0.000 0.944 94 S CB 1.798 65.107 63.200 0.181 0.000 1.127 94 S HN 2.549 nan 8.310 nan 0.000 0.511 95 G N -0.623 108.116 108.800 -0.101 0.000 2.338 95 G HA2 0.504 4.465 3.960 0.001 0.000 0.295 95 G HA3 0.504 4.465 3.960 0.001 0.000 0.295 95 G C -2.130 172.535 174.900 -0.391 0.000 1.461 95 G CA -0.363 44.471 45.100 -0.444 0.000 0.817 95 G HN 1.134 nan 8.290 nan 0.000 0.556 96 V N 0.347 120.044 119.914 -0.362 0.000 2.876 96 V HA 0.868 4.988 4.120 0.001 0.000 0.312 96 V C 1.205 177.266 176.094 -0.055 0.000 1.085 96 V CA 1.060 63.286 62.300 -0.122 0.000 0.945 96 V CB 1.186 32.967 31.823 -0.070 0.000 1.017 96 V HN 2.661 nan 8.190 nan 0.000 0.428 97 G N 3.889 112.693 108.800 0.007 0.000 2.574 97 G HA2 -0.164 3.796 3.960 0.001 0.000 0.286 97 G HA3 -0.164 3.796 3.960 0.001 0.000 0.286 97 G C 0.894 175.800 174.900 0.009 0.000 1.212 97 G CA 0.382 45.490 45.100 0.013 0.000 0.979 97 G HN 1.822 nan 8.290 nan 0.000 0.557 98 G N -0.133 108.658 108.800 -0.015 0.000 3.314 98 G HA2 0.444 4.404 3.960 0.001 0.000 0.238 98 G HA3 0.444 4.404 3.960 0.001 0.000 0.238 98 G C 0.600 175.456 174.900 -0.074 0.000 1.184 98 G CA 1.247 46.323 45.100 -0.039 0.000 0.806 98 G HN 0.856 nan 8.290 nan 0.000 0.536 99 T N 1.112 115.620 114.554 -0.077 0.000 2.869 99 T HA 0.480 4.831 4.350 0.001 0.000 0.295 99 T C -0.204 174.409 174.700 -0.145 0.000 0.987 99 T CA 0.227 62.269 62.100 -0.098 0.000 1.109 99 T CB 1.402 70.214 68.868 -0.092 0.000 0.932 99 T HN -0.034 nan 8.240 nan 0.000 0.518 100 L N 3.467 124.593 121.223 -0.161 0.000 2.376 100 L HA 0.530 4.870 4.340 0.001 0.000 0.275 100 L C -0.955 175.797 176.870 -0.196 0.000 0.987 100 L CA -0.974 53.693 54.840 -0.290 0.000 0.828 100 L CB 1.216 43.003 42.059 -0.453 0.000 1.249 100 L HN 0.600 nan 8.230 nan 0.000 0.409 109 G N 0.347 109.417 108.800 0.450 0.000 2.588 109 G HA2 0.482 4.443 3.960 0.001 0.000 0.278 109 G HA3 0.482 4.443 3.960 0.001 0.000 0.278 109 G C 0.534 175.679 174.900 0.408 0.000 1.307 109 G CA -0.059 45.246 45.100 0.341 0.000 1.016 109 G HN 0.966 nan 8.290 nan 0.000 0.503 110 A N -1.536 121.450 122.820 0.278 0.000 2.195 110 A HA 0.584 4.905 4.320 0.001 0.000 0.210 110 A C 1.302 178.996 177.584 0.185 0.000 1.165 110 A CA 1.269 53.458 52.037 0.252 0.000 0.806 110 A CB -0.663 18.432 19.000 0.158 0.000 0.847 110 A HN 2.496 nan 8.150 nan 0.000 0.482 111 G N -2.053 106.764 108.800 0.028 0.000 2.650 111 G HA2 0.156 4.116 3.960 0.001 0.000 0.686 111 G HA3 0.156 4.116 3.960 0.001 0.000 0.686 111 G C -0.580 174.220 174.900 -0.166 0.000 1.205 111 G CA -0.383 44.446 45.100 -0.453 0.000 0.781 111 G HN 0.569 nan 8.290 nan 0.000 0.648 112 T N 2.660 117.138 114.554 -0.127 0.000 2.809 112 T HA 0.568 4.918 4.350 0.001 0.000 0.284 112 T C 0.395 175.116 174.700 0.035 0.000 0.992 112 T CA -0.776 61.337 62.100 0.021 0.000 0.957 112 T CB 0.962 69.897 68.868 0.111 0.000 0.942 112 T HN 0.646 nan 8.240 nan 0.000 0.439 113 R N 2.665 123.180 120.500 0.025 0.000 2.267 113 R HA 0.465 4.805 4.340 0.001 0.000 0.319 113 R C -0.795 175.553 176.300 0.080 0.000 1.067 113 R CA -0.791 55.340 56.100 0.051 0.000 0.936 113 R CB 0.733 31.050 30.300 0.029 0.000 1.006 113 R HN 0.332 nan 8.270 nan 0.000 0.452 114 L N 1.482 122.788 121.223 0.139 0.000 2.356 114 L HA 0.373 4.714 4.340 0.001 0.000 0.277 114 L C -0.662 176.269 176.870 0.101 0.000 0.996 114 L CA -0.122 54.788 54.840 0.116 0.000 0.822 114 L CB 2.155 44.306 42.059 0.153 0.000 1.256 114 L HN 0.566 nan 8.230 nan 0.000 0.413 115 S N 4.247 119.979 115.700 0.054 0.000 2.478 115 S HA 0.780 5.250 4.470 0.001 0.000 0.312 115 S C -1.163 173.453 174.600 0.027 0.000 1.094 115 S CA -0.520 57.706 58.200 0.042 0.000 1.081 115 S CB 1.120 64.337 63.200 0.029 0.000 1.007 115 S HN 0.473 nan 8.310 nan 0.000 0.475 116 V N 7.007 126.938 119.914 0.028 0.000 2.384 116 V HA 0.476 4.597 4.120 0.001 0.000 0.287 116 V C 0.079 176.177 176.094 0.006 0.000 1.020 116 V CA -0.587 61.718 62.300 0.010 0.000 0.850 116 V CB 1.106 32.933 31.823 0.006 0.000 0.987 116 V HN 0.835 nan 8.190 nan 0.000 0.436 117 L N 0.000 121.222 121.223 -0.001 0.000 2.949 117 L HA 0.000 4.340 4.340 0.001 0.000 0.249 117 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 117 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502