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 2d04_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSVLLSGQTL YAGHSLTSGS YTLTIQNNcN LVKYQHGRQI WASDTDGQGS DATA SEQUENCE QcRLTLRSDG NLIIYDDNNM VVWGSDCWGN NGTYALVLQQ DGLFVIYGPV DATA SEQUENCE LWPLGLNGCR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 S N -0.668 115.060 115.700 0.046 0.000 2.847 2 S HA 0.443 4.913 4.470 0.001 0.000 0.254 2 S C -0.218 174.420 174.600 0.063 0.000 1.039 2 S CA -0.278 57.956 58.200 0.058 0.000 1.113 2 S CB 0.389 63.627 63.200 0.064 0.000 1.092 2 S HN 0.241 nan 8.310 nan 0.000 0.620 3 V N 2.079 122.025 119.914 0.053 0.000 2.656 3 V HA 0.702 4.822 4.120 0.001 0.000 0.307 3 V C -1.112 175.010 176.094 0.047 0.000 1.051 3 V CA -0.803 61.532 62.300 0.059 0.000 0.893 3 V CB 1.801 33.654 31.823 0.051 0.000 0.999 3 V HN 0.372 nan 8.190 nan 0.000 0.426 4 L N 5.206 126.463 121.223 0.058 0.000 2.381 4 L HA 0.721 5.061 4.340 0.001 0.000 0.274 4 L C -0.935 175.977 176.870 0.070 0.000 0.988 4 L CA -0.001 54.865 54.840 0.043 0.000 0.824 4 L CB 1.576 43.650 42.059 0.025 0.000 1.263 4 L HN 0.587 nan 8.230 nan 0.000 0.410 5 L N 2.681 123.940 121.223 0.060 0.000 2.334 5 L HA 0.591 4.931 4.340 0.001 0.000 0.270 5 L C 0.539 177.459 176.870 0.084 0.000 1.018 5 L CA -0.852 54.036 54.840 0.080 0.000 0.811 5 L CB 1.802 43.895 42.059 0.056 0.000 1.271 5 L HN 0.611 nan 8.230 nan 0.000 0.443 6 S N 0.895 116.669 115.700 0.123 0.000 2.561 6 S HA 0.196 4.666 4.470 0.001 0.000 0.294 6 S C 1.130 175.775 174.600 0.074 0.000 1.294 6 S CA 0.521 58.793 58.200 0.120 0.000 1.055 6 S CB 0.376 63.679 63.200 0.172 0.000 0.819 6 S HN 1.091 nan 8.310 nan 0.000 0.503 7 G N 1.792 110.629 108.800 0.062 0.000 2.225 7 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 7 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 7 G C -0.043 174.877 174.900 0.033 0.000 0.988 7 G CA 0.246 45.375 45.100 0.048 0.000 0.625 7 G HN 0.704 nan 8.290 nan 0.000 0.527 8 Q N -0.202 119.612 119.800 0.023 0.000 2.185 8 Q HA 0.728 5.068 4.340 0.001 0.000 0.225 8 Q C -0.570 175.400 176.000 -0.050 0.000 0.983 8 Q CA -0.132 55.669 55.803 -0.004 0.000 0.950 8 Q CB 1.465 30.201 28.738 -0.003 0.000 1.176 8 Q HN 0.147 nan 8.270 nan 0.000 0.510 9 T N 0.629 115.105 114.554 -0.130 0.000 3.041 9 T HA 0.391 4.742 4.350 0.001 0.000 0.321 9 T C -1.242 173.167 174.700 -0.485 0.000 1.184 9 T CA -0.649 61.271 62.100 -0.300 0.000 1.050 9 T CB 0.824 69.442 68.868 -0.415 0.000 1.159 9 T HN 0.319 nan 8.240 nan 0.000 0.469 10 L N 3.695 124.673 121.223 -0.409 0.000 2.282 10 L HA 0.575 4.916 4.340 0.001 0.000 0.288 10 L C -0.615 176.061 176.870 -0.323 0.000 1.033 10 L CA -0.880 53.764 54.840 -0.327 0.000 0.807 10 L CB 0.710 42.716 42.059 -0.088 0.000 1.209 10 L HN 0.656 nan 8.230 nan 0.000 0.423 11 Y N 1.192 121.591 120.300 0.165 0.000 2.418 11 Y HA 0.512 5.063 4.550 0.001 0.000 0.327 11 Y C 0.857 176.937 175.900 0.299 0.000 1.309 11 Y CA -0.727 57.546 58.100 0.288 0.000 1.423 11 Y CB 0.625 39.241 38.460 0.260 0.000 1.423 11 Y HN 0.587 nan 8.280 nan 0.000 0.532 12 A N 0.297 123.301 122.820 0.308 0.000 2.520 12 A HA 0.400 4.720 4.320 0.001 0.000 0.245 12 A C 1.252 178.840 177.584 0.008 0.000 1.072 12 A CA 0.820 52.935 52.037 0.131 0.000 0.761 12 A CB -1.304 17.752 19.000 0.094 0.000 1.004 12 A HN 1.401 nan 8.150 nan 0.000 0.499 13 G N 1.475 110.250 108.800 -0.041 0.000 2.232 13 G HA2 -0.169 3.791 3.960 0.001 0.000 0.226 13 G HA3 -0.169 3.791 3.960 0.001 0.000 0.226 13 G C 0.292 175.071 174.900 -0.202 0.000 0.996 13 G CA 0.233 45.244 45.100 -0.148 0.000 0.626 13 G HN 0.971 nan 8.290 nan 0.000 0.509 14 H N 1.281 120.376 119.070 0.041 0.000 2.615 14 H HA 0.659 5.215 4.556 0.001 0.000 0.363 14 H C 0.375 175.709 175.328 0.009 0.000 1.148 14 H CA 1.076 57.144 56.048 0.033 0.000 1.401 14 H CB 1.462 31.255 29.762 0.051 0.000 1.461 14 H HN 0.495 nan 8.280 nan 0.000 0.588 15 S N 1.646 117.443 115.700 0.162 0.000 2.565 15 S HA 0.440 4.910 4.470 0.001 0.000 0.269 15 S C -0.389 174.249 174.600 0.063 0.000 1.153 15 S CA -0.992 57.255 58.200 0.078 0.000 0.835 15 S CB 1.685 64.910 63.200 0.043 0.000 1.122 15 S HN 0.333 nan 8.310 nan 0.000 0.462 16 L N 1.003 122.248 121.223 0.036 0.000 2.448 16 L HA 0.806 5.147 4.340 0.001 0.000 0.258 16 L C -0.115 176.787 176.870 0.053 0.000 1.104 16 L CA -0.473 54.390 54.840 0.039 0.000 0.800 16 L CB 1.526 43.599 42.059 0.024 0.000 1.241 16 L HN 0.773 nan 8.230 nan 0.000 0.472 17 T N -0.163 114.428 114.554 0.061 0.000 2.942 17 T HA 0.370 4.720 4.350 0.001 0.000 0.327 17 T C -1.274 173.475 174.700 0.082 0.000 1.360 17 T CA -0.599 61.543 62.100 0.069 0.000 1.055 17 T CB 1.773 70.668 68.868 0.045 0.000 1.261 17 T HN 0.508 nan 8.240 nan 0.000 0.485 18 S N 1.198 116.962 115.700 0.107 0.000 2.599 18 S HA 0.565 5.035 4.470 0.001 0.000 0.269 18 S C 0.592 175.267 174.600 0.125 0.000 1.135 18 S CA 0.674 58.945 58.200 0.119 0.000 1.027 18 S CB 0.154 63.440 63.200 0.143 0.000 1.129 18 S HN 1.712 nan 8.310 nan 0.000 0.458 19 G N 4.351 113.186 108.800 0.058 0.000 2.629 19 G HA2 -0.358 3.602 3.960 0.001 0.000 0.313 19 G HA3 -0.358 3.602 3.960 0.001 0.000 0.313 19 G C 1.155 175.995 174.900 -0.100 0.000 1.217 19 G CA 1.234 46.334 45.100 0.000 0.000 0.994 19 G HN 1.969 nan 8.290 nan 0.000 0.549 20 S N -0.517 115.003 115.700 -0.301 0.000 2.558 20 S HA 0.349 4.819 4.470 0.001 0.000 0.217 20 S C 0.718 175.005 174.600 -0.522 0.000 0.975 20 S CA 0.808 58.661 58.200 -0.578 0.000 0.912 20 S CB 0.054 62.568 63.200 -1.144 0.000 0.776 20 S HN 0.589 nan 8.310 nan 0.000 0.526 21 Y N 2.014 122.265 120.300 -0.082 0.000 2.320 21 Y HA 0.594 5.144 4.550 0.001 0.000 0.324 21 Y C 0.547 176.462 175.900 0.026 0.000 1.190 21 Y CA -0.545 57.553 58.100 -0.004 0.000 1.215 21 Y CB 1.211 39.692 38.460 0.035 0.000 1.221 21 Y HN -0.048 nan 8.280 nan 0.000 0.486 22 T N 4.109 118.806 114.554 0.238 0.000 3.109 22 T HA 0.333 4.683 4.350 0.001 0.000 0.311 22 T C -1.731 173.094 174.700 0.208 0.000 1.011 22 T CA -0.568 61.627 62.100 0.158 0.000 1.026 22 T CB 1.029 69.934 68.868 0.061 0.000 1.047 22 T HN 0.362 nan 8.240 nan 0.000 0.448 23 L N 3.851 125.143 121.223 0.114 0.000 2.294 23 L HA 0.713 5.054 4.340 0.001 0.000 0.283 23 L C -0.545 176.350 176.870 0.042 0.000 1.015 23 L CA 0.188 55.059 54.840 0.051 0.000 0.831 23 L CB 0.898 42.879 42.059 -0.130 0.000 1.217 23 L HN 0.629 nan 8.230 nan 0.000 0.420 24 T N 5.856 120.469 114.554 0.099 0.000 2.841 24 T HA 0.490 4.840 4.350 0.001 0.000 0.283 24 T C -0.513 174.214 174.700 0.046 0.000 1.000 24 T CA -0.181 61.962 62.100 0.072 0.000 0.977 24 T CB 1.495 70.411 68.868 0.080 0.000 0.979 24 T HN 0.524 nan 8.240 nan 0.000 0.446 25 I N 3.602 124.189 120.570 0.029 0.000 2.287 25 I HA 0.276 4.447 4.170 0.001 0.000 0.290 25 I C 0.254 176.388 176.117 0.029 0.000 1.069 25 I CA -0.095 61.212 61.300 0.012 0.000 1.237 25 I CB 0.338 38.346 38.000 0.014 0.000 1.418 25 I HN 0.554 nan 8.210 nan 0.000 0.481 26 Q N 5.180 124.991 119.800 0.017 0.000 2.382 26 Q HA 0.220 4.561 4.340 0.001 0.000 0.229 26 Q C 0.928 176.940 176.000 0.019 0.000 1.006 26 Q CA -0.431 55.383 55.803 0.019 0.000 0.916 26 Q CB 0.655 29.408 28.738 0.025 0.000 1.235 26 Q HN 0.650 nan 8.270 nan 0.000 0.512 27 N N 1.640 120.348 118.700 0.014 0.000 2.094 27 N HA -0.190 4.551 4.740 0.001 0.000 0.191 27 N C 0.972 176.493 175.510 0.019 0.000 1.023 27 N CA 1.379 54.440 53.050 0.019 0.000 0.857 27 N CB -0.265 38.227 38.487 0.008 0.000 1.013 27 N HN 0.603 nan 8.380 nan 0.000 0.426 28 N N 1.066 119.771 118.700 0.008 0.000 2.515 28 N HA -0.046 4.694 4.740 0.001 0.000 0.191 28 N C 0.615 176.122 175.510 -0.005 0.000 1.182 28 N CA -0.030 53.021 53.050 0.002 0.000 0.879 28 N CB -0.589 37.894 38.487 -0.006 0.000 0.984 28 N HN 0.298 nan 8.380 nan 0.000 0.453 29 c N -1.634 116.965 118.600 -0.000 0.000 5.102 29 c HA -0.201 4.369 4.570 0.001 0.000 0.236 29 c C 0.113 174.170 174.090 -0.056 0.000 1.316 29 c CA 0.198 56.523 56.329 -0.007 0.000 1.394 29 c CB -2.750 39.765 42.510 0.008 0.000 1.902 29 c HN 0.726 nan 8.230 nan 0.000 0.644 30 N N 0.979 119.631 118.700 -0.079 0.000 2.422 30 N HA 0.503 5.243 4.740 0.001 0.000 0.264 30 N C -0.689 174.724 175.510 -0.161 0.000 1.063 30 N CA -0.057 52.900 53.050 -0.154 0.000 0.959 30 N CB 0.817 39.226 38.487 -0.130 0.000 1.087 30 N HN 0.534 nan 8.380 nan 0.000 0.483 31 L N 5.274 126.337 121.223 -0.267 0.000 2.283 31 L HA 0.414 4.755 4.340 0.001 0.000 0.287 31 L C -1.164 175.616 176.870 -0.151 0.000 1.073 31 L CA -0.343 54.381 54.840 -0.194 0.000 0.822 31 L CB 0.594 42.494 42.059 -0.265 0.000 1.186 31 L HN 0.245 nan 8.230 nan 0.000 0.436 32 V N 5.356 125.253 119.914 -0.028 0.000 2.409 32 V HA 0.413 4.534 4.120 0.001 0.000 0.291 32 V C -0.054 176.114 176.094 0.123 0.000 1.020 32 V CA -0.906 61.388 62.300 -0.011 0.000 0.848 32 V CB 1.427 33.206 31.823 -0.074 0.000 0.990 32 V HN 0.695 nan 8.190 nan 0.000 0.430 33 K N 3.845 124.371 120.400 0.210 0.000 2.227 33 K HA 0.528 4.849 4.320 0.001 0.000 0.280 33 K C -1.520 175.155 176.600 0.125 0.000 1.041 33 K CA -0.346 56.088 56.287 0.245 0.000 0.905 33 K CB 0.733 33.444 32.500 0.352 0.000 1.068 33 K HN 0.592 nan 8.250 nan 0.000 0.470 34 Y N 1.397 121.796 120.300 0.164 0.000 2.602 34 Y HA 0.289 4.838 4.550 -0.001 0.000 0.330 34 Y C -0.247 175.745 175.900 0.153 0.000 1.114 34 Y CA -0.664 57.517 58.100 0.136 0.000 1.182 34 Y CB 2.035 40.540 38.460 0.075 0.000 1.305 34 Y HN 0.504 nan 8.280 nan 0.000 0.502 35 Q N 1.422 121.387 119.800 0.275 0.000 2.414 35 Q HA 0.268 4.608 4.340 0.001 0.000 0.256 35 Q C -1.237 174.812 176.000 0.082 0.000 0.974 35 Q CA -0.361 55.453 55.803 0.019 0.000 0.723 35 Q CB 0.217 28.989 28.738 0.058 0.000 1.281 35 Q HN 0.896 nan 8.270 nan 0.000 0.470 36 H N 1.907 120.985 119.070 0.013 0.000 2.862 36 H HA -0.267 4.293 4.556 0.006 0.000 0.290 36 H C 0.684 176.034 175.328 0.037 0.000 1.211 36 H CA 1.356 57.403 56.048 -0.000 0.000 1.140 36 H CB -1.344 28.408 29.762 -0.017 0.000 1.341 36 H HN 1.026 nan 8.280 nan 0.000 0.392 37 G N -0.451 108.459 108.800 0.184 0.000 2.784 37 G HA2 -0.283 3.677 3.960 0.001 0.000 0.204 37 G HA3 -0.283 3.677 3.960 0.001 0.000 0.204 37 G C 0.330 175.430 174.900 0.333 0.000 1.300 37 G CA -0.013 45.184 45.100 0.163 0.000 0.863 37 G HN 0.374 nan 8.290 nan 0.000 0.541 38 R N 1.813 122.481 120.500 0.280 0.000 2.537 38 R HA 0.505 4.845 4.340 0.001 0.000 0.280 38 R C 0.629 177.025 176.300 0.159 0.000 1.058 38 R CA 0.302 56.529 56.100 0.212 0.000 1.057 38 R CB 0.629 31.018 30.300 0.147 0.000 0.973 38 R HN 0.651 nan 8.270 nan 0.000 0.438 39 Q N 2.213 121.987 119.800 -0.042 0.000 2.259 39 Q HA 0.190 4.530 4.340 0.001 0.000 0.249 39 Q C -0.153 175.769 176.000 -0.130 0.000 0.914 39 Q CA -0.080 55.514 55.803 -0.349 0.000 0.904 39 Q CB 0.863 29.358 28.738 -0.405 0.000 1.213 39 Q HN 0.689 nan 8.270 nan 0.000 0.428 40 I N 2.691 123.213 120.570 -0.080 0.000 4.433 40 I HA 0.348 4.518 4.170 0.001 0.000 0.322 40 I C -0.586 175.638 176.117 0.179 0.000 1.284 40 I CA -0.029 61.319 61.300 0.081 0.000 1.269 40 I CB 0.746 38.848 38.000 0.169 0.000 1.219 40 I HN 0.657 nan 8.210 nan 0.000 0.436 41 W N 0.497 121.748 121.300 -0.081 0.000 3.248 41 W HA 0.700 5.359 4.660 -0.002 0.000 0.311 41 W C -1.819 174.645 176.519 -0.093 0.000 1.258 41 W CA -0.683 56.634 57.345 -0.045 0.000 1.191 41 W CB 1.144 30.626 29.460 0.035 0.000 1.389 41 W HN -0.151 nan 8.180 nan 0.000 0.561 42 A N 1.446 123.404 122.820 -1.436 0.000 2.606 42 A HA 0.513 4.834 4.320 0.001 0.000 0.293 42 A C 0.172 176.591 177.584 -1.941 0.000 1.082 42 A CA -0.045 51.172 52.037 -1.367 0.000 0.685 42 A CB 1.189 19.793 19.000 -0.661 0.000 1.284 42 A HN 1.076 nan 8.150 nan 0.000 0.408 43 S N 0.171 115.067 115.700 -1.339 0.000 2.561 43 S HA 0.085 4.555 4.470 0.001 0.000 0.225 43 S C -0.010 174.231 174.600 -0.599 0.000 0.977 43 S CA 0.861 58.410 58.200 -1.086 0.000 0.926 43 S CB -0.299 62.039 63.200 -1.436 0.000 0.769 43 S HN 0.731 nan 8.310 nan 0.000 0.533 44 D N 1.640 121.725 120.400 -0.525 0.000 2.699 44 D HA -0.105 4.536 4.640 0.001 0.000 0.239 44 D C 0.150 176.330 176.300 -0.201 0.000 1.136 44 D CA 1.431 55.249 54.000 -0.304 0.000 0.668 44 D CB -1.782 38.879 40.800 -0.232 0.000 1.060 44 D HN 0.768 nan 8.370 nan 0.000 0.429 45 T N -2.432 111.991 114.554 -0.218 0.000 3.266 45 T HA 0.124 4.474 4.350 0.001 0.000 0.278 45 T C 0.363 175.011 174.700 -0.087 0.000 1.010 45 T CA -0.803 61.225 62.100 -0.119 0.000 0.909 45 T CB 0.474 69.278 68.868 -0.107 0.000 1.122 45 T HN 0.137 nan 8.240 nan 0.000 0.536 46 D N 1.356 121.697 120.400 -0.098 0.000 2.423 46 D HA 0.227 4.868 4.640 0.001 0.000 0.238 46 D C 1.388 177.667 176.300 -0.036 0.000 1.142 46 D CA 0.414 54.375 54.000 -0.065 0.000 0.884 46 D CB 0.170 40.929 40.800 -0.069 0.000 1.199 46 D HN 0.362 nan 8.370 nan 0.000 0.438 47 G N 1.585 110.373 108.800 -0.020 0.000 2.309 47 G HA2 -0.406 3.555 3.960 0.001 0.000 0.286 47 G HA3 -0.406 3.555 3.960 0.001 0.000 0.286 47 G C 0.708 175.609 174.900 0.001 0.000 1.002 47 G CA 1.128 46.224 45.100 -0.007 0.000 0.786 47 G HN 0.652 nan 8.290 nan 0.000 0.511 48 Q N -0.345 119.457 119.800 0.003 0.000 2.360 48 Q HA 0.489 4.829 4.340 0.001 0.000 0.202 48 Q C 1.129 177.147 176.000 0.032 0.000 0.915 48 Q CA 1.367 57.180 55.803 0.017 0.000 0.943 48 Q CB 0.176 28.924 28.738 0.017 0.000 1.064 48 Q HN 1.434 nan 8.270 nan 0.000 0.511 49 G N -1.472 107.345 108.800 0.029 0.000 2.321 49 G HA2 0.334 4.294 3.960 0.001 0.000 0.298 49 G HA3 0.334 4.294 3.960 0.001 0.000 0.298 49 G C -1.735 173.186 174.900 0.035 0.000 1.385 49 G CA -0.232 44.891 45.100 0.039 0.000 0.856 49 G HN 0.011 nan 8.290 nan 0.000 0.584 50 S N -1.355 114.369 115.700 0.040 0.000 2.667 50 S HA 0.643 5.113 4.470 0.001 0.000 0.292 50 S C 0.293 174.926 174.600 0.055 0.000 1.126 50 S CA 0.662 58.885 58.200 0.039 0.000 0.881 50 S CB 1.402 64.619 63.200 0.028 0.000 1.132 50 S HN 1.273 nan 8.310 nan 0.000 0.492 51 Q N -0.146 119.691 119.800 0.061 0.000 2.503 51 Q HA -0.173 4.167 4.340 0.001 0.000 0.267 51 Q C -0.600 175.470 176.000 0.118 0.000 1.030 51 Q CA 0.619 56.474 55.803 0.086 0.000 1.041 51 Q CB -2.521 26.262 28.738 0.075 0.000 1.406 51 Q HN 0.687 nan 8.270 nan 0.000 0.524 52 c N 0.998 119.660 118.600 0.104 0.000 2.595 52 c HA 0.613 5.183 4.570 0.001 0.000 0.384 52 c C 1.007 175.176 174.090 0.132 0.000 1.289 52 c CA -0.315 56.085 56.329 0.118 0.000 2.372 52 c CB 0.471 43.032 42.510 0.085 0.000 2.593 52 c HN 0.473 nan 8.230 nan 0.000 0.639 53 R N 1.168 121.743 120.500 0.126 0.000 2.808 53 R HA 0.847 5.188 4.340 0.001 0.000 0.272 53 R C -1.841 174.473 176.300 0.023 0.000 0.995 53 R CA -0.809 55.318 56.100 0.046 0.000 0.917 53 R CB 1.173 31.466 30.300 -0.012 0.000 1.217 53 R HN 0.519 nan 8.270 nan 0.000 0.471 54 L N 1.000 122.193 121.223 -0.050 0.000 2.325 54 L HA 0.533 4.874 4.340 0.001 0.000 0.281 54 L C -1.076 175.758 176.870 -0.060 0.000 1.004 54 L CA 0.166 54.990 54.840 -0.027 0.000 0.823 54 L CB 2.130 44.176 42.059 -0.022 0.000 1.236 54 L HN 0.894 nan 8.230 nan 0.000 0.415 55 T N 4.413 118.953 114.554 -0.023 0.000 2.916 55 T HA 0.661 5.012 4.350 0.001 0.000 0.292 55 T C -1.633 173.071 174.700 0.005 0.000 1.055 55 T CA -0.539 61.554 62.100 -0.011 0.000 1.009 55 T CB 1.237 70.141 68.868 0.060 0.000 1.118 55 T HN 0.611 nan 8.240 nan 0.000 0.497 56 L N 3.623 124.859 121.223 0.021 0.000 2.319 56 L HA 0.649 4.990 4.340 0.001 0.000 0.281 56 L C 0.238 177.132 176.870 0.040 0.000 1.005 56 L CA -0.444 54.414 54.840 0.031 0.000 0.828 56 L CB 1.126 43.220 42.059 0.058 0.000 1.227 56 L HN 0.675 nan 8.230 nan 0.000 0.415 57 R N 1.742 122.247 120.500 0.008 0.000 2.827 57 R HA 0.065 4.405 4.340 0.001 0.000 0.269 57 R C 1.255 177.586 176.300 0.052 0.000 1.048 57 R CA 0.780 56.888 56.100 0.013 0.000 1.173 57 R CB 0.873 31.149 30.300 -0.041 0.000 1.070 57 R HN 0.838 nan 8.270 nan 0.000 0.498 58 S N 0.291 116.033 115.700 0.071 0.000 2.507 58 S HA -0.106 4.364 4.470 0.001 0.000 0.235 58 S C 0.637 175.361 174.600 0.205 0.000 0.988 58 S CA 1.491 59.773 58.200 0.136 0.000 0.944 58 S CB -0.098 63.154 63.200 0.086 0.000 0.762 58 S HN 0.695 nan 8.310 nan 0.000 0.526 59 D N -1.162 119.277 120.400 0.065 0.000 2.402 59 D HA 0.308 4.949 4.640 0.001 0.000 0.216 59 D C 1.187 177.234 176.300 -0.422 0.000 1.128 59 D CA 0.578 54.603 54.000 0.041 0.000 0.833 59 D CB -0.399 40.422 40.800 0.035 0.000 0.971 59 D HN 0.344 nan 8.370 nan 0.000 0.503 60 G N 0.641 109.005 108.800 -0.727 0.000 2.199 60 G HA2 -0.335 3.625 3.960 0.001 0.000 0.254 60 G HA3 -0.335 3.625 3.960 0.001 0.000 0.254 60 G C 0.089 174.745 174.900 -0.406 0.000 0.982 60 G CA -0.011 44.382 45.100 -1.179 0.000 0.632 60 G HN 0.592 nan 8.290 nan 0.000 0.529 61 N N 0.200 118.783 118.700 -0.196 0.000 2.468 61 N HA 0.384 5.124 4.740 0.001 0.000 0.265 61 N C -0.010 175.457 175.510 -0.072 0.000 1.199 61 N CA -0.564 52.442 53.050 -0.073 0.000 0.928 61 N CB 0.288 38.753 38.487 -0.036 0.000 1.059 61 N HN 0.247 nan 8.380 nan 0.000 0.467 62 L N 6.327 127.522 121.223 -0.046 0.000 2.265 62 L HA 0.454 4.794 4.340 0.001 0.000 0.288 62 L C -1.043 175.826 176.870 -0.002 0.000 1.058 62 L CA -0.163 54.690 54.840 0.022 0.000 0.809 62 L CB 0.505 42.650 42.059 0.143 0.000 1.179 62 L HN 0.462 nan 8.230 nan 0.000 0.429 63 I N 6.058 126.608 120.570 -0.033 0.000 2.689 63 I HA 0.394 4.564 4.170 0.001 0.000 0.299 63 I C -0.256 175.788 176.117 -0.122 0.000 1.059 63 I CA -0.539 60.680 61.300 -0.136 0.000 1.055 63 I CB 2.117 39.865 38.000 -0.420 0.000 1.243 63 I HN 0.475 nan 8.210 nan 0.000 0.425 64 I N 5.145 125.689 120.570 -0.042 0.000 2.339 64 I HA 0.311 4.481 4.170 0.001 0.000 0.290 64 I C -0.913 175.137 176.117 -0.110 0.000 0.994 64 I CA -0.608 60.691 61.300 -0.001 0.000 1.191 64 I CB 1.260 39.350 38.000 0.150 0.000 1.343 64 I HN 0.361 nan 8.210 nan 0.000 0.458 65 Y N 4.097 124.443 120.300 0.078 0.000 2.567 65 Y HA 0.352 4.902 4.550 0.001 0.000 0.333 65 Y C 0.301 176.238 175.900 0.063 0.000 1.106 65 Y CA -0.852 57.285 58.100 0.062 0.000 1.157 65 Y CB 1.190 39.677 38.460 0.046 0.000 1.277 65 Y HN 0.585 nan 8.280 nan 0.000 0.490 66 D N -1.686 118.868 120.400 0.257 0.000 2.666 66 D HA 0.147 4.788 4.640 0.001 0.000 0.252 66 D C 0.313 176.686 176.300 0.121 0.000 1.143 66 D CA -0.406 53.687 54.000 0.153 0.000 1.096 66 D CB 0.192 41.063 40.800 0.118 0.000 1.260 66 D HN 0.417 nan 8.370 nan 0.000 0.633 67 D N -0.696 119.757 120.400 0.087 0.000 2.170 67 D HA -0.162 4.478 4.640 0.001 0.000 0.193 67 D C 0.458 176.785 176.300 0.045 0.000 1.004 67 D CA 1.206 55.243 54.000 0.062 0.000 0.860 67 D CB -0.033 40.795 40.800 0.047 0.000 0.931 67 D HN 0.394 nan 8.370 nan 0.000 0.448 68 N N 0.699 119.426 118.700 0.045 0.000 2.328 68 N HA 0.006 4.747 4.740 0.001 0.000 0.247 68 N C -0.436 175.077 175.510 0.006 0.000 1.165 68 N CA -0.127 52.936 53.050 0.023 0.000 0.873 68 N CB 0.616 39.118 38.487 0.025 0.000 1.125 68 N HN 0.060 nan 8.380 nan 0.000 0.513 69 N N 0.590 119.290 118.700 0.000 0.000 2.735 69 N HA -0.194 4.546 4.740 0.001 0.000 0.248 69 N C -0.493 175.011 175.510 -0.011 0.000 1.083 69 N CA 0.745 53.733 53.050 -0.104 0.000 0.703 69 N CB -1.114 37.256 38.487 -0.194 0.000 1.005 69 N HN 0.398 nan 8.380 nan 0.000 0.550 70 M N 0.325 120.015 119.600 0.150 0.000 2.300 70 M HA 0.291 4.772 4.480 0.001 0.000 0.348 70 M C 0.010 176.519 176.300 0.348 0.000 1.151 70 M CA -0.552 54.871 55.300 0.205 0.000 1.046 70 M CB 1.614 34.285 32.600 0.118 0.000 1.647 70 M HN -0.060 nan 8.290 nan 0.000 0.451 71 V N 6.165 126.272 119.914 0.322 0.000 2.434 71 V HA -0.039 4.081 4.120 0.001 0.000 0.281 71 V C 0.904 177.050 176.094 0.088 0.000 1.005 71 V CA 0.133 62.497 62.300 0.106 0.000 1.089 71 V CB -0.140 31.686 31.823 0.005 0.000 0.978 71 V HN 0.883 nan 8.190 nan 0.000 0.474 72 V N 4.709 124.680 119.914 0.095 0.000 2.500 72 V HA 0.103 4.223 4.120 0.001 0.000 0.243 72 V C 0.415 176.625 176.094 0.195 0.000 1.039 72 V CA 1.084 63.461 62.300 0.128 0.000 1.053 72 V CB 0.256 32.157 31.823 0.130 0.000 0.695 72 V HN 0.903 nan 8.190 nan 0.000 0.463 73 W N -1.867 119.408 121.300 -0.042 0.000 3.075 73 W HA 0.629 5.290 4.660 0.001 0.000 0.334 73 W C -0.251 176.241 176.519 -0.044 0.000 1.243 73 W CA 0.066 57.401 57.345 -0.018 0.000 1.170 73 W CB 1.568 31.035 29.460 0.011 0.000 1.452 73 W HN 0.119 nan 8.180 nan 0.000 0.572 74 G N 0.058 108.376 108.800 -0.803 0.000 2.663 74 G HA2 0.403 4.364 3.960 0.001 0.000 0.299 74 G HA3 0.403 4.364 3.960 0.001 0.000 0.299 74 G C -0.376 173.770 174.900 -1.258 0.000 1.372 74 G CA -0.139 44.534 45.100 -0.712 0.000 0.781 74 G HN 0.810 nan 8.290 nan 0.000 0.491 75 S N -1.553 113.767 115.700 -0.634 0.000 2.497 75 S HA 0.190 4.660 4.470 0.001 0.000 0.218 75 S C 0.393 174.830 174.600 -0.273 0.000 1.023 75 S CA 1.034 58.929 58.200 -0.508 0.000 0.913 75 S CB 0.256 63.327 63.200 -0.214 0.000 0.800 75 S HN 0.564 nan 8.310 nan 0.000 0.505 76 D N 0.284 120.607 120.400 -0.129 0.000 2.699 76 D HA -0.137 4.503 4.640 0.001 0.000 0.239 76 D C -0.900 175.401 176.300 0.002 0.000 1.136 76 D CA 0.631 54.697 54.000 0.108 0.000 0.668 76 D CB -1.838 38.979 40.800 0.029 0.000 1.060 76 D HN 0.492 nan 8.370 nan 0.000 0.429 77 C N 1.812 121.128 119.300 0.027 0.000 2.522 77 C HA 0.687 5.147 4.460 0.001 0.000 0.344 77 C C -1.078 173.894 174.990 -0.030 0.000 1.104 77 C CA -0.723 58.187 59.018 -0.181 0.000 1.317 77 C CB -0.095 27.542 27.740 -0.172 0.000 1.896 77 C HN 0.432 nan 8.230 nan 0.000 0.443 78 W N 4.483 125.693 121.300 -0.151 0.000 3.029 78 W HA 0.884 5.544 4.660 0.000 0.000 0.339 78 W C -0.151 176.301 176.519 -0.111 0.000 1.198 78 W CA -0.408 56.826 57.345 -0.184 0.000 1.148 78 W CB 0.538 29.905 29.460 -0.155 0.000 1.451 78 W HN 0.852 nan 8.180 nan 0.000 0.564 79 G N 0.483 109.366 108.800 0.138 0.000 3.135 79 G HA2 0.358 4.319 3.960 0.001 0.000 0.278 79 G HA3 0.358 4.319 3.960 0.001 0.000 0.278 79 G C -0.803 174.264 174.900 0.279 0.000 1.302 79 G CA -1.259 43.943 45.100 0.170 0.000 0.880 79 G HN 0.579 nan 8.290 nan 0.000 0.574 80 N N 0.780 119.624 118.700 0.240 0.000 2.305 80 N HA -0.055 4.685 4.740 0.001 0.000 0.232 80 N C 0.084 175.751 175.510 0.262 0.000 1.274 80 N CA 0.277 53.449 53.050 0.203 0.000 0.870 80 N CB 0.302 38.869 38.487 0.133 0.000 1.105 80 N HN 0.581 nan 8.380 nan 0.000 0.436 81 N N -0.522 118.287 118.700 0.181 0.000 2.514 81 N HA 0.356 5.096 4.740 0.001 0.000 0.277 81 N C 0.208 175.796 175.510 0.130 0.000 1.126 81 N CA -0.069 53.086 53.050 0.175 0.000 0.978 81 N CB 0.530 39.079 38.487 0.104 0.000 1.106 81 N HN 0.646 nan 8.380 nan 0.000 0.461 82 G N 1.404 110.289 108.800 0.142 0.000 2.600 82 G HA2 0.070 4.030 3.960 0.001 0.000 0.103 82 G HA3 0.070 4.030 3.960 0.001 0.000 0.103 82 G C -1.551 173.374 174.900 0.042 0.000 1.090 82 G CA -0.442 44.680 45.100 0.036 0.000 1.090 82 G HN 0.498 nan 8.290 nan 0.000 0.500 83 T N 0.280 114.779 114.554 -0.092 0.000 2.887 83 T HA 0.745 5.095 4.350 0.001 0.000 0.288 83 T C -1.440 173.100 174.700 -0.267 0.000 1.021 83 T CA -0.092 61.982 62.100 -0.043 0.000 1.000 83 T CB 1.867 70.715 68.868 -0.032 0.000 1.034 83 T HN 0.400 nan 8.240 nan 0.000 0.467 84 Y N 0.127 120.462 120.300 0.058 0.000 2.633 84 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 84 Y C -0.103 175.848 175.900 0.084 0.000 1.045 84 Y CA -1.183 56.965 58.100 0.080 0.000 1.098 84 Y CB 1.937 40.444 38.460 0.078 0.000 1.296 84 Y HN 0.837 nan 8.280 nan 0.000 0.494 85 A N 1.739 124.739 122.820 0.300 0.000 2.402 85 A HA 0.612 4.933 4.320 0.001 0.000 0.291 85 A C -2.164 175.585 177.584 0.275 0.000 1.051 85 A CA -0.555 51.618 52.037 0.226 0.000 0.716 85 A CB 0.890 19.989 19.000 0.164 0.000 1.223 85 A HN 0.677 nan 8.150 nan 0.000 0.425 86 L N 3.909 125.256 121.223 0.207 0.000 2.265 86 L HA 0.793 5.133 4.340 0.001 0.000 0.289 86 L C -0.639 176.348 176.870 0.196 0.000 1.033 86 L CA -0.379 54.582 54.840 0.202 0.000 0.814 86 L CB 1.418 43.567 42.059 0.150 0.000 1.203 86 L HN 0.897 nan 8.230 nan 0.000 0.423 87 V N 6.460 126.526 119.914 0.253 0.000 2.540 87 V HA 0.529 4.649 4.120 0.001 0.000 0.302 87 V C -0.940 175.269 176.094 0.191 0.000 1.035 87 V CA -0.868 61.552 62.300 0.199 0.000 0.873 87 V CB 1.815 33.749 31.823 0.185 0.000 0.992 87 V HN 0.867 nan 8.190 nan 0.000 0.428 88 L N 6.895 128.203 121.223 0.141 0.000 2.325 88 L HA 0.494 4.834 4.340 0.001 0.000 0.284 88 L C 0.295 177.224 176.870 0.099 0.000 1.089 88 L CA 0.562 55.481 54.840 0.132 0.000 0.836 88 L CB 0.602 42.724 42.059 0.106 0.000 1.184 88 L HN 0.860 nan 8.230 nan 0.000 0.444 89 Q N 2.878 122.719 119.800 0.069 0.000 2.249 89 Q HA 0.188 4.529 4.340 0.001 0.000 0.226 89 Q C 0.533 176.555 176.000 0.036 0.000 0.983 89 Q CA -0.469 55.363 55.803 0.048 0.000 0.930 89 Q CB 0.691 29.453 28.738 0.040 0.000 1.193 89 Q HN 0.616 nan 8.270 nan 0.000 0.508 90 Q N 0.667 120.507 119.800 0.065 0.000 2.364 90 Q HA -0.155 4.185 4.340 0.001 0.000 0.207 90 Q C 0.531 176.608 176.000 0.129 0.000 0.970 90 Q CA 1.288 57.164 55.803 0.121 0.000 0.888 90 Q CB -0.017 28.780 28.738 0.098 0.000 0.951 90 Q HN 0.597 nan 8.270 nan 0.000 0.469 91 D N -1.246 119.157 120.400 0.005 0.000 2.328 91 D HA 0.100 4.741 4.640 0.001 0.000 0.226 91 D C 1.120 177.202 176.300 -0.363 0.000 1.066 91 D CA 0.558 54.532 54.000 -0.042 0.000 0.861 91 D CB -0.130 40.649 40.800 -0.036 0.000 0.912 91 D HN 0.216 nan 8.370 nan 0.000 0.521 92 G N -0.003 108.359 108.800 -0.731 0.000 2.205 92 G HA2 -0.286 3.675 3.960 0.001 0.000 0.261 92 G HA3 -0.286 3.675 3.960 0.001 0.000 0.261 92 G C 0.145 174.688 174.900 -0.595 0.000 0.980 92 G CA 0.392 44.559 45.100 -1.554 0.000 0.632 92 G HN 0.424 nan 8.290 nan 0.000 0.533 93 L N 0.525 121.553 121.223 -0.325 0.000 2.418 93 L HA 0.647 4.988 4.340 0.001 0.000 0.265 93 L C 0.713 177.527 176.870 -0.093 0.000 1.143 93 L CA -1.025 53.673 54.840 -0.237 0.000 0.809 93 L CB 0.668 42.596 42.059 -0.218 0.000 1.124 93 L HN 0.266 nan 8.230 nan 0.000 0.456 94 F N 1.020 120.868 119.950 -0.170 0.000 2.375 94 F HA 0.696 5.223 4.527 -0.001 0.000 0.361 94 F C -0.688 175.050 175.800 -0.104 0.000 1.117 94 F CA -0.978 56.960 58.000 -0.105 0.000 1.037 94 F CB 0.512 39.458 39.000 -0.090 0.000 1.192 94 F HN -0.054 nan 8.300 nan 0.000 0.452 95 V N 5.073 125.019 119.914 0.054 0.000 2.667 95 V HA 0.451 4.572 4.120 0.001 0.000 0.308 95 V C 0.129 176.183 176.094 -0.068 0.000 1.048 95 V CA -0.977 61.245 62.300 -0.130 0.000 0.928 95 V CB 2.193 33.834 31.823 -0.304 0.000 1.004 95 V HN 0.769 nan 8.190 nan 0.000 0.444 96 I N 3.360 123.822 120.570 -0.181 0.000 2.354 96 I HA 0.359 4.529 4.170 0.001 0.000 0.286 96 I C -1.138 174.903 176.117 -0.127 0.000 1.007 96 I CA -0.449 60.839 61.300 -0.020 0.000 1.167 96 I CB 1.087 39.101 38.000 0.023 0.000 1.320 96 I HN 0.553 nan 8.210 nan 0.000 0.458 97 Y N 4.577 124.969 120.300 0.154 0.000 2.365 97 Y HA 0.338 4.888 4.550 0.000 0.000 0.340 97 Y C 1.449 177.475 175.900 0.209 0.000 1.016 97 Y CA 0.029 58.212 58.100 0.139 0.000 1.196 97 Y CB 0.998 39.503 38.460 0.076 0.000 1.167 97 Y HN 0.699 nan 8.280 nan 0.000 0.509 98 G N 5.419 114.397 108.800 0.296 0.000 3.515 98 G HA2 -0.102 3.859 3.960 0.001 0.000 0.293 98 G HA3 -0.102 3.859 3.960 0.001 0.000 0.293 98 G C -2.293 172.426 174.900 -0.301 0.000 1.296 98 G CA -1.005 44.238 45.100 0.238 0.000 0.980 98 G HN 0.449 nan 8.290 nan 0.000 0.661 99 P HA 0.085 nan 4.420 nan 0.000 0.270 99 P C 0.334 177.440 177.300 -0.323 0.000 1.227 99 P CA -0.367 62.280 63.100 -0.754 0.000 0.788 99 P CB 0.407 31.903 31.700 -0.339 0.000 0.926 100 V N 2.025 121.791 119.914 -0.247 0.000 2.694 100 V HA -0.127 3.993 4.120 0.001 0.000 0.306 100 V C 1.795 177.857 176.094 -0.053 0.000 1.054 100 V CA 0.620 62.848 62.300 -0.119 0.000 1.161 100 V CB 0.139 31.897 31.823 -0.109 0.000 0.916 100 V HN 0.552 nan 8.190 nan 0.000 0.490 101 L N 4.423 125.653 121.223 0.011 0.000 2.433 101 L HA 0.273 4.614 4.340 0.001 0.000 0.200 101 L C 1.363 178.336 176.870 0.173 0.000 1.059 101 L CA 1.088 55.974 54.840 0.076 0.000 0.835 101 L CB -0.017 42.100 42.059 0.098 0.000 1.076 101 L HN 0.791 nan 8.230 nan 0.000 0.481 102 W N 1.554 122.836 121.300 -0.031 0.000 3.412 102 W HA 0.374 5.034 4.660 0.000 0.000 0.236 102 W C -1.710 174.796 176.519 -0.021 0.000 1.030 102 W CA 0.164 57.494 57.345 -0.024 0.000 1.850 102 W CB -0.620 28.828 29.460 -0.021 0.000 0.979 102 W HN -0.080 nan 8.180 nan 0.000 0.716 103 P HA 0.051 nan 4.420 nan 0.000 0.252 103 P C -0.553 176.425 177.300 -0.535 0.000 1.694 103 P CA 0.952 63.315 63.100 -1.228 0.000 1.163 103 P CB -0.461 30.614 31.700 -1.040 0.000 1.934 104 L N 2.808 123.800 121.223 -0.385 0.000 2.312 104 L HA 0.337 4.678 4.340 0.001 0.000 0.287 104 L C 1.470 178.240 176.870 -0.167 0.000 1.091 104 L CA 0.513 55.239 54.840 -0.190 0.000 0.846 104 L CB -0.143 41.861 42.059 -0.091 0.000 1.219 104 L HN 0.534 nan 8.230 nan 0.000 0.439 105 G N 2.402 111.109 108.800 -0.156 0.000 2.531 105 G HA2 -0.373 3.588 3.960 0.001 0.000 0.274 105 G HA3 -0.373 3.588 3.960 0.001 0.000 0.274 105 G C 0.322 175.124 174.900 -0.162 0.000 1.159 105 G CA 0.342 45.369 45.100 -0.122 0.000 0.969 105 G HN 0.517 nan 8.290 nan 0.000 0.554 106 L N 0.961 122.114 121.223 -0.117 0.000 1.950 106 L HA 0.314 4.654 4.340 0.001 0.000 0.210 106 L C 1.367 178.142 176.870 -0.159 0.000 1.079 106 L CA 2.790 57.565 54.840 -0.110 0.000 0.754 106 L CB -0.454 41.576 42.059 -0.048 0.000 0.889 106 L HN 0.816 nan 8.230 nan 0.000 0.433 107 N N 0.001 118.653 118.700 -0.079 0.000 2.752 107 N HA 0.344 5.085 4.740 0.001 0.000 0.260 107 N C -0.787 174.747 175.510 0.041 0.000 1.562 107 N CA 0.192 53.243 53.050 0.002 0.000 0.788 107 N CB 0.548 39.124 38.487 0.149 0.000 1.192 107 N HN 0.367 nan 8.380 nan 0.000 0.503 108 G N 0.050 108.814 108.800 -0.060 0.000 2.453 108 G HA2 0.490 4.451 3.960 0.001 0.000 0.323 108 G HA3 0.490 4.451 3.960 0.001 0.000 0.323 108 G C -1.094 173.854 174.900 0.080 0.000 1.198 108 G CA -0.448 44.661 45.100 0.015 0.000 0.959 108 G HN 0.440 nan 8.290 nan 0.000 0.482 109 C N 2.697 122.074 119.300 0.128 0.000 2.316 109 C HA 0.619 5.080 4.460 0.001 0.000 0.324 109 C C 0.769 175.810 174.990 0.085 0.000 1.226 109 C CA -1.266 57.852 59.018 0.167 0.000 1.450 109 C CB -0.725 27.122 27.740 0.179 0.000 2.123 109 C HN 0.875 nan 8.230 nan 0.000 0.454 110 R N 5.099 125.637 120.500 0.063 0.000 2.522 110 R HA 0.340 4.681 4.340 0.001 0.000 0.284 110 R C 0.565 176.892 176.300 0.046 0.000 1.032 110 R CA 0.028 56.151 56.100 0.038 0.000 1.049 110 R CB 0.282 30.596 30.300 0.023 0.000 0.956 110 R HN 0.648 nan 8.270 nan 0.000 0.422 111 S N 0.000 115.722 115.700 0.036 0.000 2.498 111 S HA 0.000 4.470 4.470 0.001 0.000 0.327 111 S CA 0.000 58.220 58.200 0.033 0.000 1.107 111 S CB 0.000 63.215 63.200 0.025 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517