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 1dw1_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 D N 0.304 120.715 120.400 0.019 0.000 2.225 2 D HA 0.697 5.340 4.640 0.005 0.000 0.248 2 D C 0.195 176.505 176.300 0.017 0.000 1.096 2 D CA 0.283 54.296 54.000 0.021 0.000 0.863 2 D CB 1.906 42.717 40.800 0.019 0.000 1.156 2 D HN 0.453 nan 8.370 nan 0.000 0.450 3 T N -0.264 114.306 114.554 0.026 0.000 2.671 3 T HA 0.672 5.026 4.350 0.005 0.000 0.300 3 T C -1.416 173.306 174.700 0.038 0.000 1.238 3 T CA -0.451 61.664 62.100 0.025 0.000 1.020 3 T CB 1.035 69.917 68.868 0.022 0.000 1.503 3 T HN 0.371 nan 8.240 nan 0.000 0.497 4 S N 0.115 115.840 115.700 0.043 0.000 2.607 4 S HA 0.618 5.091 4.470 0.005 0.000 0.273 4 S C -2.527 172.124 174.600 0.085 0.000 1.148 4 S CA -1.142 57.093 58.200 0.058 0.000 0.833 4 S CB 1.388 64.609 63.200 0.034 0.000 1.130 4 S HN 0.442 nan 8.310 nan 0.000 0.470 5 P HA -0.091 nan 4.420 nan 0.000 0.215 5 P C 1.635 178.978 177.300 0.071 0.000 1.157 5 P CA 2.397 65.587 63.100 0.150 0.000 0.874 5 P CB -0.230 31.587 31.700 0.196 0.000 0.790 6 A N -0.642 122.207 122.820 0.048 0.000 1.933 6 A HA -0.272 4.052 4.320 0.005 0.000 0.218 6 A C 2.227 179.817 177.584 0.010 0.000 1.175 6 A CA 1.692 53.745 52.037 0.026 0.000 0.628 6 A CB -1.251 17.760 19.000 0.018 0.000 0.814 6 A HN 0.232 nan 8.150 nan 0.000 0.444 7 Q N -1.175 118.628 119.800 0.004 0.000 2.083 7 Q HA -0.067 4.276 4.340 0.005 0.000 0.198 7 Q C 1.933 177.898 176.000 -0.058 0.000 0.969 7 Q CA 0.962 56.752 55.803 -0.021 0.000 0.838 7 Q CB -0.231 28.496 28.738 -0.018 0.000 0.900 7 Q HN 0.475 nan 8.270 nan 0.000 0.436 8 L N 0.666 121.862 121.223 -0.045 0.000 2.017 8 L HA -0.180 4.163 4.340 0.005 0.000 0.208 8 L C 2.086 178.895 176.870 -0.101 0.000 1.073 8 L CA 1.638 56.407 54.840 -0.119 0.000 0.745 8 L CB -0.744 41.319 42.059 0.008 0.000 0.894 8 L HN 0.262 nan 8.230 nan 0.000 0.432 9 I N -0.934 119.651 120.570 0.025 0.000 2.179 9 I HA -0.321 3.852 4.170 0.005 0.000 0.242 9 I C 2.561 178.707 176.117 0.047 0.000 1.088 9 I CA 1.241 62.592 61.300 0.085 0.000 1.357 9 I CB -0.506 37.527 38.000 0.054 0.000 1.051 9 I HN 0.227 nan 8.210 nan 0.000 0.409 10 A N 0.893 123.713 122.820 0.000 0.000 1.908 10 A HA -0.167 4.156 4.320 0.005 0.000 0.218 10 A C 2.431 179.996 177.584 -0.032 0.000 1.181 10 A CA 2.056 54.088 52.037 -0.008 0.000 0.627 10 A CB -1.477 17.514 19.000 -0.015 0.000 0.818 10 A HN 0.483 nan 8.150 nan 0.000 0.445 11 G N -1.792 106.945 108.800 -0.105 0.000 2.418 11 G HA2 -0.199 3.764 3.960 0.005 0.000 0.217 11 G HA3 -0.199 3.764 3.960 0.005 0.000 0.217 11 G C 1.510 176.337 174.900 -0.121 0.000 1.158 11 G CA 1.103 46.106 45.100 -0.162 0.000 0.771 11 G HN 0.623 nan 8.290 nan 0.000 0.545 12 Y N 0.776 121.076 120.300 -0.001 0.000 2.242 12 Y HA -0.048 4.506 4.550 0.008 0.000 0.291 12 Y C 2.965 178.864 175.900 -0.001 0.000 1.137 12 Y CA 1.180 59.278 58.100 -0.002 0.000 1.181 12 Y CB 0.054 38.508 38.460 -0.009 0.000 0.989 12 Y HN 0.252 nan 8.280 nan 0.000 0.527 13 E N 0.189 120.474 120.200 0.142 0.000 2.077 13 E HA -0.242 4.112 4.350 0.005 0.000 0.193 13 E C 2.410 179.044 176.600 0.056 0.000 0.989 13 E CA 0.907 57.356 56.400 0.082 0.000 0.800 13 E CB -0.255 29.477 29.700 0.054 0.000 0.746 13 E HN 0.482 nan 8.360 nan 0.000 0.452 14 A N 1.445 124.289 122.820 0.039 0.000 1.902 14 A HA -0.138 4.185 4.320 0.005 0.000 0.217 14 A C 2.373 179.977 177.584 0.034 0.000 1.181 14 A CA 1.787 53.838 52.037 0.024 0.000 0.623 14 A CB -0.586 18.416 19.000 0.004 0.000 0.818 14 A HN 0.300 nan 8.150 nan 0.000 0.443 15 A N -0.543 122.309 122.820 0.053 0.000 1.968 15 A HA 0.298 4.621 4.320 0.005 0.000 0.217 15 A C 2.374 179.994 177.584 0.059 0.000 1.169 15 A CA 1.680 53.753 52.037 0.060 0.000 0.638 15 A CB -0.728 18.331 19.000 0.097 0.000 0.812 15 A HN 1.010 nan 8.150 nan 0.000 0.446 16 A N -1.703 121.157 122.820 0.066 0.000 2.067 16 A HA 0.375 4.698 4.320 0.005 0.000 0.217 16 A C 1.933 179.536 177.584 0.032 0.000 1.156 16 A CA 1.373 53.438 52.037 0.047 0.000 0.683 16 A CB -0.878 18.150 19.000 0.046 0.000 0.808 16 A HN 1.862 nan 8.150 nan 0.000 0.455 17 G N -2.484 106.335 108.800 0.031 0.000 2.143 17 G HA2 0.217 4.180 3.960 0.005 0.000 0.248 17 G HA3 0.217 4.180 3.960 0.005 0.000 0.248 17 G C 0.187 175.099 174.900 0.019 0.000 0.991 17 G CA 0.604 45.717 45.100 0.022 0.000 0.689 17 G HN 1.933 nan 8.290 nan 0.000 0.522 18 A N -0.991 121.843 122.820 0.023 0.000 2.605 18 A HA 0.846 5.170 4.320 0.005 0.000 0.294 18 A C -2.904 174.695 177.584 0.025 0.000 1.062 18 A CA -0.832 51.217 52.037 0.020 0.000 0.682 18 A CB 1.280 20.290 19.000 0.017 0.000 1.278 18 A HN 0.162 nan 8.150 nan 0.000 0.410 19 P HA 0.408 nan 4.420 nan 0.000 0.269 19 P C 0.059 177.375 177.300 0.027 0.000 1.215 19 P CA 0.187 63.302 63.100 0.024 0.000 0.780 19 P CB 0.617 32.329 31.700 0.020 0.000 0.898 20 A N 1.648 124.488 122.820 0.033 0.000 2.407 20 A HA 0.258 4.581 4.320 0.005 0.000 0.248 20 A C 0.125 177.727 177.584 0.030 0.000 1.082 20 A CA 0.151 52.208 52.037 0.034 0.000 0.785 20 A CB -0.199 18.826 19.000 0.041 0.000 1.020 20 A HN 0.519 nan 8.150 nan 0.000 0.489 21 D N 1.663 122.080 120.400 0.027 0.000 2.454 21 D HA 0.496 5.139 4.640 0.005 0.000 0.247 21 D C 0.834 177.157 176.300 0.037 0.000 1.129 21 D CA 0.211 54.226 54.000 0.026 0.000 0.877 21 D CB 1.312 42.118 40.800 0.010 0.000 1.082 21 D HN 0.441 nan 8.370 nan 0.000 0.537 22 A N 4.021 126.883 122.820 0.070 0.000 2.019 22 A HA -0.141 4.183 4.320 0.005 0.000 0.219 22 A C 1.821 179.438 177.584 0.056 0.000 1.164 22 A CA 1.009 53.127 52.037 0.135 0.000 0.644 22 A CB -0.115 19.012 19.000 0.213 0.000 0.805 22 A HN 0.532 nan 8.150 nan 0.000 0.449 23 E N 0.069 120.275 120.200 0.010 0.000 2.106 23 E HA -0.137 4.216 4.350 0.005 0.000 0.192 23 E C 2.186 178.719 176.600 -0.112 0.000 0.984 23 E CA 0.839 57.201 56.400 -0.062 0.000 0.806 23 E CB -0.279 29.404 29.700 -0.029 0.000 0.750 23 E HN 0.615 nan 8.360 nan 0.000 0.458 24 R N -0.308 120.152 120.500 -0.067 0.000 2.115 24 R HA -0.035 4.308 4.340 0.005 0.000 0.226 24 R C 2.375 178.620 176.300 -0.092 0.000 1.100 24 R CA 0.976 57.034 56.100 -0.071 0.000 0.980 24 R CB -0.315 29.962 30.300 -0.037 0.000 0.875 24 R HN 0.137 nan 8.270 nan 0.000 0.445 25 G N 0.948 109.703 108.800 -0.075 0.000 2.402 25 G HA2 -0.273 3.690 3.960 0.005 0.000 0.216 25 G HA3 -0.273 3.690 3.960 0.005 0.000 0.216 25 G C 1.434 176.185 174.900 -0.248 0.000 1.162 25 G CA 0.300 45.370 45.100 -0.051 0.000 0.777 25 G HN 0.226 nan 8.290 nan 0.000 0.539 26 R N 0.566 120.691 120.500 -0.625 0.000 2.083 26 R HA -0.045 4.299 4.340 0.005 0.000 0.237 26 R C 2.800 178.750 176.300 -0.583 0.000 1.137 26 R CA 1.626 56.962 56.100 -1.274 0.000 0.951 26 R CB -0.395 29.051 30.300 -1.424 0.000 0.851 26 R HN 0.286 nan 8.270 nan 0.000 0.434 27 A N 0.869 123.491 122.820 -0.330 0.000 1.930 27 A HA -0.142 4.182 4.320 0.005 0.000 0.217 27 A C 2.003 179.512 177.584 -0.124 0.000 1.175 27 A CA 1.107 53.034 52.037 -0.184 0.000 0.627 27 A CB -0.479 18.446 19.000 -0.125 0.000 0.815 27 A HN 0.391 nan 8.150 nan 0.000 0.443 28 L N -1.750 119.417 121.223 -0.094 0.000 2.072 28 L HA 0.020 4.363 4.340 0.005 0.000 0.205 28 L C 2.141 179.001 176.870 -0.015 0.000 1.079 28 L CA 1.911 56.724 54.840 -0.044 0.000 0.752 28 L CB -0.807 41.240 42.059 -0.021 0.000 0.906 28 L HN 0.407 nan 8.230 nan 0.000 0.436 29 F N -0.110 119.750 119.950 -0.151 0.000 2.095 29 F HA -0.222 4.307 4.527 0.005 0.000 0.298 29 F C 1.958 177.715 175.800 -0.072 0.000 1.104 29 F CA 1.857 59.807 58.000 -0.084 0.000 1.232 29 F CB -0.106 38.852 39.000 -0.071 0.000 0.987 29 F HN 0.041 nan 8.300 nan 0.000 0.475 30 L N -0.009 121.236 121.223 0.037 0.000 2.554 30 L HA 0.026 4.369 4.340 0.005 0.000 0.226 30 L C 1.274 178.112 176.870 -0.055 0.000 1.137 30 L CA 0.141 54.980 54.840 -0.002 0.000 0.863 30 L CB -1.012 41.040 42.059 -0.011 0.000 0.985 30 L HN 0.135 nan 8.230 nan 0.000 0.451 31 S N -0.708 114.950 115.700 -0.070 0.000 2.584 31 S HA 0.131 4.604 4.470 0.005 0.000 0.270 31 S C 0.298 174.861 174.600 -0.063 0.000 1.346 31 S CA -0.517 57.647 58.200 -0.061 0.000 1.018 31 S CB 0.896 64.062 63.200 -0.056 0.000 0.899 31 S HN 0.062 nan 8.310 nan 0.000 0.542 32 T N 3.336 117.862 114.554 -0.046 0.000 2.749 32 T HA 0.394 4.747 4.350 0.005 0.000 0.287 32 T C -0.458 174.220 174.700 -0.037 0.000 0.970 32 T CA -0.575 61.500 62.100 -0.041 0.000 0.980 32 T CB 0.951 69.801 68.868 -0.030 0.000 0.924 32 T HN 0.563 nan 8.240 nan 0.000 0.456 33 Q N 1.529 121.307 119.800 -0.038 0.000 2.306 33 Q HA 0.431 4.774 4.340 0.005 0.000 0.265 33 Q C 0.906 176.892 176.000 -0.024 0.000 1.022 33 Q CA -0.464 55.321 55.803 -0.031 0.000 0.853 33 Q CB 1.947 30.665 28.738 -0.034 0.000 1.327 33 Q HN 0.845 nan 8.270 nan 0.000 0.449 34 T N -3.485 111.057 114.554 -0.020 0.000 3.010 34 T HA 0.154 4.507 4.350 0.005 0.000 0.257 34 T C 1.247 175.939 174.700 -0.013 0.000 1.020 34 T CA 0.410 62.500 62.100 -0.016 0.000 0.938 34 T CB 0.238 69.098 68.868 -0.014 0.000 1.049 34 T HN 0.627 nan 8.240 nan 0.000 0.522 35 G N 0.648 109.440 108.800 -0.014 0.000 2.920 35 G HA2 0.497 4.461 3.960 0.005 0.000 0.208 35 G HA3 0.497 4.461 3.960 0.005 0.000 0.208 35 G C 0.724 175.618 174.900 -0.009 0.000 1.159 35 G CA 0.192 45.286 45.100 -0.011 0.000 0.784 35 G HN 0.696 nan 8.290 nan 0.000 0.535 36 G N -0.254 108.540 108.800 -0.010 0.000 3.194 36 G HA2 0.394 4.357 3.960 0.005 0.000 0.160 36 G HA3 0.394 4.357 3.960 0.005 0.000 0.160 36 G C -0.564 174.333 174.900 -0.006 0.000 1.267 36 G CA -0.379 44.717 45.100 -0.006 0.000 0.962 36 G HN 0.190 nan 8.290 nan 0.000 0.612 37 K N 1.774 122.172 120.400 -0.004 0.000 2.382 37 K HA 0.229 4.552 4.320 0.005 0.000 0.275 37 K C -1.235 175.361 176.600 -0.007 0.000 1.009 37 K CA -0.530 55.755 56.287 -0.004 0.000 0.970 37 K CB 1.632 34.132 32.500 -0.000 0.000 0.934 37 K HN 0.432 nan 8.250 nan 0.000 0.479 38 P HA -0.170 nan 4.420 nan 0.000 0.219 38 P C 0.467 177.761 177.300 -0.009 0.000 1.150 38 P CA 1.189 64.284 63.100 -0.008 0.000 0.814 38 P CB 0.106 31.803 31.700 -0.006 0.000 0.787 39 D N -0.366 120.030 120.400 -0.008 0.000 2.328 39 D HA -0.023 4.620 4.640 0.005 0.000 0.226 39 D C 0.109 176.401 176.300 -0.013 0.000 1.066 39 D CA 0.382 54.377 54.000 -0.009 0.000 0.861 39 D CB -1.030 39.766 40.800 -0.006 0.000 0.912 39 D HN 0.186 nan 8.370 nan 0.000 0.521 40 T N -2.164 112.381 114.554 -0.015 0.000 3.305 40 T HA 0.309 4.663 4.350 0.005 0.000 0.348 40 T C -2.227 172.456 174.700 -0.029 0.000 1.394 40 T CA -1.236 60.852 62.100 -0.022 0.000 1.549 40 T CB 1.819 70.678 68.868 -0.014 0.000 0.962 40 T HN -0.202 nan 8.240 nan 0.000 0.609 41 P HA 0.166 nan 4.420 nan 0.000 0.241 41 P C 0.294 177.562 177.300 -0.054 0.000 1.191 41 P CA 0.264 63.342 63.100 -0.036 0.000 0.771 41 P CB 0.421 32.103 31.700 -0.030 0.000 0.929 42 S N -2.160 113.497 115.700 -0.073 0.000 2.588 42 S HA 0.280 4.753 4.470 0.005 0.000 0.269 42 S C 0.888 175.385 174.600 -0.171 0.000 1.157 42 S CA -0.552 57.576 58.200 -0.120 0.000 0.824 42 S CB 0.418 63.553 63.200 -0.109 0.000 1.126 42 S HN -0.002 nan 8.310 nan 0.000 0.464 43 C N 1.681 120.793 119.300 -0.314 0.000 2.432 43 C HA 0.013 4.476 4.460 0.005 0.000 0.280 43 C C 2.869 177.620 174.990 -0.397 0.000 1.353 43 C CA 1.401 60.155 59.018 -0.440 0.000 1.766 43 C CB -1.832 25.260 27.740 -1.080 0.000 1.924 43 C HN 0.996 nan 8.230 nan 0.000 0.509 44 T N -1.765 112.576 114.554 -0.355 0.000 3.035 44 T HA -0.125 4.229 4.350 0.005 0.000 0.268 44 T C 1.421 176.096 174.700 -0.042 0.000 1.109 44 T CA 1.875 63.918 62.100 -0.095 0.000 1.119 44 T CB -0.708 68.155 68.868 -0.009 0.000 0.900 44 T HN 0.487 nan 8.240 nan 0.000 0.503 45 T N 1.114 115.621 114.554 -0.079 0.000 2.699 45 T HA -0.143 4.210 4.350 0.005 0.000 0.268 45 T C 2.022 176.678 174.700 -0.072 0.000 1.036 45 T CA 1.751 63.816 62.100 -0.059 0.000 1.147 45 T CB -0.683 68.149 68.868 -0.059 0.000 0.862 45 T HN 0.595 nan 8.240 nan 0.000 0.446 46 C N -0.480 118.739 119.300 -0.134 0.000 2.700 46 C HA 0.193 4.656 4.460 0.005 0.000 0.297 46 C C 2.281 177.118 174.990 -0.256 0.000 1.293 46 C CA -0.435 58.447 59.018 -0.227 0.000 1.756 46 C CB -0.621 26.885 27.740 -0.391 0.000 2.210 46 C HN 0.597 nan 8.230 nan 0.000 0.553 47 H N 0.697 119.802 119.070 0.058 0.000 2.592 47 H HA 0.289 4.848 4.556 0.005 0.000 0.265 47 H C 1.480 176.913 175.328 0.174 0.000 0.955 47 H CA 1.246 57.384 56.048 0.149 0.000 1.175 47 H CB 0.030 30.006 29.762 0.357 0.000 1.433 47 H HN 0.550 nan 8.280 nan 0.000 0.537 48 G N 0.019 108.956 108.800 0.228 0.000 2.795 48 G HA2 -0.143 3.820 3.960 0.005 0.000 0.664 48 G HA3 -0.143 3.820 3.960 0.005 0.000 0.664 48 G C 0.793 175.882 174.900 0.316 0.000 1.381 48 G CA 0.029 45.248 45.100 0.198 0.000 0.853 48 G HN 0.434 nan 8.290 nan 0.000 0.545 49 A N -0.643 122.324 122.820 0.245 0.000 2.030 49 A HA 0.397 4.721 4.320 0.005 0.000 0.215 49 A C 1.176 178.935 177.584 0.291 0.000 1.164 49 A CA 1.859 54.078 52.037 0.304 0.000 0.697 49 A CB 0.056 19.168 19.000 0.187 0.000 0.827 49 A HN 1.058 nan 8.150 nan 0.000 0.457 50 D N 0.589 121.106 120.400 0.193 0.000 2.428 50 D HA 0.266 4.909 4.640 0.005 0.000 0.221 50 D C 1.021 177.375 176.300 0.090 0.000 1.123 50 D CA 0.073 54.150 54.000 0.129 0.000 0.869 50 D CB 1.213 42.062 40.800 0.081 0.000 1.032 50 D HN 0.145 nan 8.370 nan 0.000 0.506 51 V N 1.976 121.902 119.914 0.021 0.000 3.592 51 V HA 0.010 4.134 4.120 0.005 0.000 0.272 51 V C 1.541 177.587 176.094 -0.080 0.000 1.228 51 V CA 1.241 63.515 62.300 -0.043 0.000 1.173 51 V CB -1.192 30.502 31.823 -0.215 0.000 0.873 51 V HN 0.613 nan 8.190 nan 0.000 0.476 52 T N -2.150 112.364 114.554 -0.067 0.000 3.129 52 T HA 0.247 4.601 4.350 0.005 0.000 0.251 52 T C 0.853 175.534 174.700 -0.032 0.000 1.117 52 T CA -0.025 62.035 62.100 -0.066 0.000 1.034 52 T CB -0.062 68.768 68.868 -0.064 0.000 0.968 52 T HN 0.592 nan 8.240 nan 0.000 0.526 53 R N 0.560 121.058 120.500 -0.003 0.000 2.787 53 R HA 0.767 5.110 4.340 0.005 0.000 0.271 53 R C -0.112 176.201 176.300 0.023 0.000 0.993 53 R CA -0.818 55.288 56.100 0.010 0.000 0.993 53 R CB 1.224 31.538 30.300 0.023 0.000 1.155 53 R HN 0.260 nan 8.270 nan 0.000 0.486 54 A N 0.741 123.571 122.820 0.016 0.000 2.425 54 A HA 0.458 4.781 4.320 0.005 0.000 0.242 54 A C 0.418 178.027 177.584 0.041 0.000 1.077 54 A CA 0.242 52.292 52.037 0.022 0.000 0.781 54 A CB 0.252 19.254 19.000 0.004 0.000 1.020 54 A HN 0.780 nan 8.150 nan 0.000 0.494 55 G N -0.098 108.732 108.800 0.049 0.000 2.671 55 G HA2 0.600 4.563 3.960 0.005 0.000 0.275 55 G HA3 0.600 4.563 3.960 0.005 0.000 0.275 55 G C -0.657 174.231 174.900 -0.020 0.000 1.368 55 G CA -0.093 45.025 45.100 0.030 0.000 1.044 55 G HN 1.110 nan 8.290 nan 0.000 0.543 56 Q N -0.832 118.934 119.800 -0.056 0.000 2.426 56 Q HA 0.392 4.735 4.340 0.005 0.000 0.278 56 Q C -0.490 175.463 176.000 -0.078 0.000 1.007 56 Q CA -0.773 54.998 55.803 -0.054 0.000 0.850 56 Q CB 0.565 29.286 28.738 -0.028 0.000 1.427 56 Q HN 0.767 nan 8.270 nan 0.000 0.391 57 T N -1.596 112.921 114.554 -0.061 0.000 2.729 57 T HA 0.532 4.885 4.350 0.005 0.000 0.298 57 T C 1.482 176.163 174.700 -0.030 0.000 1.013 57 T CA 0.593 62.663 62.100 -0.050 0.000 0.957 57 T CB 0.519 69.374 68.868 -0.022 0.000 1.130 57 T HN 0.899 nan 8.240 nan 0.000 0.526 58 R N -0.159 120.331 120.500 -0.017 0.000 2.189 58 R HA 0.034 4.378 4.340 0.005 0.000 0.223 58 R C 2.418 178.715 176.300 -0.005 0.000 1.092 58 R CA 1.887 57.981 56.100 -0.010 0.000 0.989 58 R CB -1.937 28.362 30.300 -0.001 0.000 0.876 58 R HN 0.967 nan 8.270 nan 0.000 0.457 59 T N -4.727 109.826 114.554 -0.002 0.000 3.107 59 T HA 0.388 4.741 4.350 0.005 0.000 0.249 59 T C 1.591 176.290 174.700 -0.003 0.000 1.096 59 T CA 0.852 62.952 62.100 0.000 0.000 1.012 59 T CB 0.449 69.321 68.868 0.006 0.000 0.977 59 T HN 1.348 nan 8.240 nan 0.000 0.527 60 G N 0.317 109.112 108.800 -0.008 0.000 2.175 60 G HA2 0.008 3.971 3.960 0.005 0.000 0.244 60 G HA3 0.008 3.971 3.960 0.005 0.000 0.244 60 G C 0.244 175.139 174.900 -0.009 0.000 0.982 60 G CA 0.133 45.228 45.100 -0.008 0.000 0.641 60 G HN 1.016 nan 8.290 nan 0.000 0.527 61 K N 0.599 120.993 120.400 -0.010 0.000 2.168 61 K HA 0.735 5.058 4.320 0.005 0.000 0.258 61 K C 0.546 177.133 176.600 -0.023 0.000 1.010 61 K CA 0.373 56.654 56.287 -0.010 0.000 0.929 61 K CB 0.163 32.661 32.500 -0.004 0.000 0.998 61 K HN 0.957 nan 8.250 nan 0.000 0.479 62 E N 0.866 121.055 120.200 -0.018 0.000 3.102 62 E HA -0.049 4.304 4.350 0.005 0.000 0.235 62 E C -0.813 175.764 176.600 -0.039 0.000 0.995 62 E CA 0.748 57.134 56.400 -0.023 0.000 0.950 62 E CB -0.994 28.696 29.700 -0.017 0.000 0.905 62 E HN 0.427 nan 8.360 nan 0.000 0.553 63 I N 4.318 124.865 120.570 -0.039 0.000 2.410 63 I HA 0.376 4.549 4.170 0.005 0.000 0.286 63 I C 0.346 176.451 176.117 -0.019 0.000 1.009 63 I CA -1.144 60.126 61.300 -0.049 0.000 1.111 63 I CB 1.550 39.504 38.000 -0.076 0.000 1.262 63 I HN 0.522 nan 8.210 nan 0.000 0.443 64 A N 7.964 130.764 122.820 -0.034 0.000 2.507 64 A HA 0.385 4.708 4.320 0.005 0.000 0.235 64 A C -2.316 175.255 177.584 -0.021 0.000 1.070 64 A CA -0.766 51.250 52.037 -0.036 0.000 0.768 64 A CB -0.588 18.377 19.000 -0.059 0.000 1.011 64 A HN 0.435 nan 8.150 nan 0.000 0.502 65 P HA 0.021 nan 4.420 nan 0.000 0.265 65 P C 0.606 177.857 177.300 -0.082 0.000 1.187 65 P CA 0.160 63.240 63.100 -0.033 0.000 0.766 65 P CB 0.344 32.009 31.700 -0.057 0.000 0.820 66 L N 1.297 122.471 121.223 -0.081 0.000 2.313 66 L HA 0.022 4.365 4.340 0.005 0.000 0.214 66 L C 1.205 177.945 176.870 -0.217 0.000 1.119 66 L CA 0.369 55.118 54.840 -0.151 0.000 0.809 66 L CB -0.406 41.572 42.059 -0.135 0.000 0.933 66 L HN 0.394 nan 8.230 nan 0.000 0.449 67 A N 0.402 123.102 122.820 -0.200 0.000 2.488 67 A HA 0.195 4.518 4.320 0.005 0.000 0.249 67 A C -1.645 175.806 177.584 -0.223 0.000 1.083 67 A CA -0.990 50.920 52.037 -0.212 0.000 0.768 67 A CB 0.007 18.892 19.000 -0.192 0.000 1.017 67 A HN -0.002 nan 8.150 nan 0.000 0.496 68 P HA -0.144 nan 4.420 nan 0.000 0.222 68 P C 1.617 178.832 177.300 -0.142 0.000 1.147 68 P CA 1.705 64.678 63.100 -0.212 0.000 0.790 68 P CB 0.095 31.704 31.700 -0.151 0.000 0.780 69 S N -0.834 114.793 115.700 -0.121 0.000 2.423 69 S HA -0.064 4.409 4.470 0.005 0.000 0.231 69 S C 1.940 176.486 174.600 -0.090 0.000 1.014 69 S CA 1.146 59.289 58.200 -0.095 0.000 0.965 69 S CB -1.086 62.061 63.200 -0.089 0.000 0.785 69 S HN 0.126 nan 8.310 nan 0.000 0.495 70 A N 0.703 123.460 122.820 -0.105 0.000 2.014 70 A HA 0.366 4.689 4.320 0.005 0.000 0.210 70 A C 1.057 178.583 177.584 -0.097 0.000 1.188 70 A CA 0.639 52.622 52.037 -0.090 0.000 0.731 70 A CB 0.124 19.072 19.000 -0.087 0.000 0.858 70 A HN 0.442 nan 8.150 nan 0.000 0.464 71 T N 1.020 115.496 114.554 -0.131 0.000 3.068 71 T HA 0.380 4.733 4.350 0.005 0.000 0.364 71 T C -2.496 172.106 174.700 -0.164 0.000 1.161 71 T CA -0.858 61.158 62.100 -0.140 0.000 1.155 71 T CB 1.681 70.449 68.868 -0.166 0.000 1.060 71 T HN -0.002 nan 8.240 nan 0.000 0.513 72 P HA -0.081 nan 4.420 nan 0.000 0.222 72 P C 1.074 178.302 177.300 -0.120 0.000 1.147 72 P CA 0.883 63.916 63.100 -0.110 0.000 0.790 72 P CB 0.118 31.774 31.700 -0.074 0.000 0.780 73 D N -2.178 118.147 120.400 -0.125 0.000 2.325 73 D HA -0.016 4.627 4.640 0.005 0.000 0.225 73 D C 0.460 176.655 176.300 -0.176 0.000 1.096 73 D CA -0.079 53.855 54.000 -0.111 0.000 0.844 73 D CB -0.379 40.379 40.800 -0.069 0.000 0.925 73 D HN -0.032 nan 8.370 nan 0.000 0.513 74 R N 0.475 120.778 120.500 -0.328 0.000 2.679 74 R HA 0.038 4.381 4.340 0.005 0.000 0.268 74 R C 0.175 176.167 176.300 -0.513 0.000 1.044 74 R CA -0.114 55.602 56.100 -0.640 0.000 1.105 74 R CB -0.163 29.399 30.300 -1.231 0.000 0.989 74 R HN 0.134 nan 8.270 nan 0.000 0.447 75 F N -0.847 119.104 119.950 0.002 0.000 3.074 75 F HA -0.229 4.300 4.527 0.003 0.000 0.287 75 F C 1.219 177.034 175.800 0.025 0.000 0.932 75 F CA 1.250 59.266 58.000 0.026 0.000 0.995 75 F CB -2.817 36.195 39.000 0.020 0.000 0.966 75 F HN 0.626 nan 8.300 nan 0.000 0.721 76 T N -4.765 109.862 114.554 0.122 0.000 3.040 76 T HA 0.251 4.604 4.350 0.005 0.000 0.266 76 T C 0.026 174.772 174.700 0.077 0.000 1.005 76 T CA 0.342 62.487 62.100 0.076 0.000 0.906 76 T CB 0.855 69.738 68.868 0.026 0.000 1.082 76 T HN 0.301 nan 8.240 nan 0.000 0.531 77 D N 1.559 122.024 120.400 0.107 0.000 2.542 77 D HA 0.305 4.948 4.640 0.005 0.000 0.252 77 D C 1.218 177.590 176.300 0.121 0.000 1.222 77 D CA -0.179 53.880 54.000 0.098 0.000 0.895 77 D CB 2.260 43.119 40.800 0.098 0.000 1.207 77 D HN 0.144 nan 8.370 nan 0.000 0.558 78 S N 2.771 118.524 115.700 0.089 0.000 2.368 78 S HA -0.159 4.314 4.470 0.005 0.000 0.225 78 S C 2.030 176.693 174.600 0.105 0.000 1.030 78 S CA 1.002 59.253 58.200 0.085 0.000 0.999 78 S CB -0.208 63.011 63.200 0.031 0.000 0.844 78 S HN 0.450 nan 8.310 nan 0.000 0.459 79 A N 2.467 125.339 122.820 0.087 0.000 1.902 79 A HA -0.041 4.282 4.320 0.005 0.000 0.217 79 A C 2.328 179.980 177.584 0.113 0.000 1.181 79 A CA 1.528 53.613 52.037 0.080 0.000 0.623 79 A CB -0.790 18.242 19.000 0.054 0.000 0.818 79 A HN 0.562 nan 8.150 nan 0.000 0.443 80 R N -0.359 120.235 120.500 0.157 0.000 2.083 80 R HA -0.125 4.218 4.340 0.005 0.000 0.237 80 R C 1.969 178.482 176.300 0.354 0.000 1.137 80 R CA 1.981 58.238 56.100 0.262 0.000 0.951 80 R CB -0.507 29.951 30.300 0.263 0.000 0.851 80 R HN 0.291 nan 8.270 nan 0.000 0.434 81 V N 1.485 121.576 119.914 0.294 0.000 2.287 81 V HA -0.225 3.899 4.120 0.005 0.000 0.248 81 V C 2.314 178.564 176.094 0.260 0.000 1.053 81 V CA 1.926 64.409 62.300 0.306 0.000 1.027 81 V CB -0.456 31.533 31.823 0.276 0.000 0.646 81 V HN 0.390 nan 8.190 nan 0.000 0.447 82 E N 0.002 120.323 120.200 0.202 0.000 2.106 82 E HA -0.215 4.139 4.350 0.005 0.000 0.192 82 E C 2.212 178.864 176.600 0.087 0.000 0.984 82 E CA 1.076 57.565 56.400 0.149 0.000 0.806 82 E CB -0.228 29.547 29.700 0.125 0.000 0.750 82 E HN 0.588 nan 8.360 nan 0.000 0.458 83 K N 0.078 120.506 120.400 0.045 0.000 2.009 83 K HA -0.179 4.144 4.320 0.005 0.000 0.210 83 K C 2.036 178.538 176.600 -0.163 0.000 1.049 83 K CA 1.487 57.706 56.287 -0.114 0.000 0.929 83 K CB -0.225 32.136 32.500 -0.231 0.000 0.714 83 K HN 0.078 nan 8.250 nan 0.000 0.440 84 W N 1.303 122.650 121.300 0.079 0.000 2.378 84 W HA -0.093 4.568 4.660 0.001 0.000 0.313 84 W C 2.103 178.669 176.519 0.078 0.000 1.197 84 W CA 0.662 58.059 57.345 0.088 0.000 1.304 84 W CB -0.369 29.164 29.460 0.122 0.000 1.148 84 W HN 0.039 nan 8.180 nan 0.000 0.494 85 L N -0.042 121.354 121.223 0.287 0.000 2.131 85 L HA -0.117 4.227 4.340 0.005 0.000 0.210 85 L C 2.617 179.545 176.870 0.096 0.000 1.092 85 L CA 1.329 56.270 54.840 0.168 0.000 0.759 85 L CB -1.510 40.609 42.059 0.099 0.000 0.903 85 L HN 0.177 nan 8.230 nan 0.000 0.435 86 G N 0.128 108.967 108.800 0.065 0.000 2.418 86 G HA2 -0.236 3.727 3.960 0.005 0.000 0.217 86 G HA3 -0.236 3.727 3.960 0.005 0.000 0.217 86 G C 1.761 176.671 174.900 0.016 0.000 1.158 86 G CA 0.549 45.663 45.100 0.023 0.000 0.771 86 G HN 0.317 nan 8.290 nan 0.000 0.545 87 R N 0.019 120.527 120.500 0.013 0.000 2.057 87 R HA 0.044 4.387 4.340 0.005 0.000 0.229 87 R C 2.197 178.537 176.300 0.068 0.000 1.136 87 R CA 1.250 57.359 56.100 0.015 0.000 0.952 87 R CB -0.277 30.010 30.300 -0.021 0.000 0.848 87 R HN 0.207 nan 8.270 nan 0.000 0.430 88 N N 0.052 118.831 118.700 0.132 0.000 2.424 88 N HA -0.029 4.714 4.740 0.005 0.000 0.178 88 N C 1.528 177.084 175.510 0.075 0.000 1.060 88 N CA 0.535 53.658 53.050 0.122 0.000 0.901 88 N CB 0.009 38.612 38.487 0.194 0.000 0.979 88 N HN 0.217 nan 8.380 nan 0.000 0.451 89 c N 0.851 119.489 118.600 0.064 0.000 2.446 89 c HA -0.026 4.547 4.570 0.005 0.000 0.277 89 c C 2.485 176.585 174.090 0.018 0.000 1.275 89 c CA 0.465 56.812 56.329 0.030 0.000 1.727 89 c CB -1.266 41.255 42.510 0.018 0.000 2.010 89 c HN 0.506 nan 8.230 nan 0.000 0.486 90 N N 0.436 119.148 118.700 0.020 0.000 2.084 90 N HA -0.147 4.596 4.740 0.005 0.000 0.190 90 N C 1.927 177.443 175.510 0.010 0.000 1.030 90 N CA 1.615 54.671 53.050 0.010 0.000 0.849 90 N CB -0.219 38.273 38.487 0.008 0.000 1.012 90 N HN 0.387 nan 8.380 nan 0.000 0.423 91 S N -0.490 115.221 115.700 0.018 0.000 2.382 91 S HA -0.052 4.421 4.470 0.005 0.000 0.228 91 S C 1.783 176.386 174.600 0.005 0.000 1.027 91 S CA 0.854 59.063 58.200 0.015 0.000 0.991 91 S CB -0.142 63.075 63.200 0.029 0.000 0.823 91 S HN 0.099 nan 8.310 nan 0.000 0.469 92 V N 1.143 121.058 119.914 0.002 0.000 2.374 92 V HA 0.107 4.231 4.120 0.005 0.000 0.241 92 V C 2.074 178.158 176.094 -0.018 0.000 1.034 92 V CA 1.451 63.742 62.300 -0.015 0.000 1.037 92 V CB -0.413 31.393 31.823 -0.029 0.000 0.682 92 V HN 0.459 nan 8.190 nan 0.000 0.463 93 I N 0.149 120.712 120.570 -0.013 0.000 3.228 93 I HA 0.261 4.435 4.170 0.005 0.000 0.279 93 I C 1.762 177.873 176.117 -0.010 0.000 1.221 93 I CA 1.063 62.354 61.300 -0.015 0.000 1.458 93 I CB -0.011 37.980 38.000 -0.015 0.000 1.105 93 I HN 0.514 nan 8.210 nan 0.000 0.445 94 G N 2.337 111.133 108.800 -0.006 0.000 2.144 94 G HA2 -0.228 3.735 3.960 0.005 0.000 0.218 94 G HA3 -0.228 3.735 3.960 0.005 0.000 0.218 94 G C 0.275 175.173 174.900 -0.004 0.000 0.988 94 G CA 0.179 45.276 45.100 -0.005 0.000 0.659 94 G HN 0.552 nan 8.290 nan 0.000 0.522 95 R N -1.299 119.199 120.500 -0.003 0.000 2.741 95 R HA 0.566 4.909 4.340 0.005 0.000 0.276 95 R C -1.702 174.596 176.300 -0.002 0.000 1.028 95 R CA -1.058 55.040 56.100 -0.003 0.000 0.865 95 R CB 0.160 30.457 30.300 -0.005 0.000 1.268 95 R HN -0.058 nan 8.270 nan 0.000 0.475 96 D N 0.431 120.829 120.400 -0.002 0.000 2.423 96 D HA 0.144 4.787 4.640 0.005 0.000 0.238 96 D C -0.073 176.221 176.300 -0.011 0.000 1.142 96 D CA -0.141 53.858 54.000 -0.002 0.000 0.884 96 D CB 0.614 41.414 40.800 0.000 0.000 1.199 96 D HN 0.398 nan 8.370 nan 0.000 0.438 97 c N 1.389 119.978 118.600 -0.019 0.000 2.652 97 c HA 0.305 4.878 4.570 0.005 0.000 0.412 97 c C 1.319 175.381 174.090 -0.048 0.000 1.294 97 c CA -0.485 55.822 56.329 -0.038 0.000 2.127 97 c CB -0.103 42.372 42.510 -0.059 0.000 2.691 97 c HN 0.665 nan 8.230 nan 0.000 0.615 98 T N 1.253 115.779 114.554 -0.045 0.000 2.788 98 T HA 0.205 4.559 4.350 0.005 0.000 0.287 98 T C -1.781 172.876 174.700 -0.071 0.000 1.007 98 T CA -1.024 61.054 62.100 -0.037 0.000 1.005 98 T CB 0.471 69.325 68.868 -0.022 0.000 1.012 98 T HN 0.460 nan 8.240 nan 0.000 0.530 99 P HA 0.016 nan 4.420 nan 0.000 0.215 99 P C 1.835 179.113 177.300 -0.037 0.000 1.153 99 P CA 1.367 64.459 63.100 -0.013 0.000 0.853 99 P CB -0.520 31.237 31.700 0.095 0.000 0.788 100 G N 0.089 108.880 108.800 -0.014 0.000 2.418 100 G HA2 -0.256 3.707 3.960 0.005 0.000 0.217 100 G HA3 -0.256 3.707 3.960 0.005 0.000 0.217 100 G C 1.488 176.363 174.900 -0.041 0.000 1.158 100 G CA 0.665 45.759 45.100 -0.010 0.000 0.771 100 G HN 0.277 nan 8.290 nan 0.000 0.545 101 E N 0.337 120.501 120.200 -0.061 0.000 2.077 101 E HA -0.096 4.258 4.350 0.005 0.000 0.193 101 E C 2.555 179.085 176.600 -0.117 0.000 0.989 101 E CA 0.987 57.345 56.400 -0.069 0.000 0.800 101 E CB -0.055 29.609 29.700 -0.060 0.000 0.746 101 E HN 0.389 nan 8.360 nan 0.000 0.452 102 K N 0.490 120.749 120.400 -0.237 0.000 2.097 102 K HA -0.097 4.226 4.320 0.005 0.000 0.206 102 K C 2.196 178.615 176.600 -0.302 0.000 1.049 102 K CA 1.024 57.060 56.287 -0.419 0.000 0.933 102 K CB -0.116 31.789 32.500 -0.991 0.000 0.717 102 K HN 0.045 nan 8.250 nan 0.000 0.442 103 A N 2.154 124.877 122.820 -0.162 0.000 1.858 103 A HA -0.221 4.102 4.320 0.005 0.000 0.216 103 A C 1.656 179.241 177.584 0.001 0.000 1.190 103 A CA 2.002 54.050 52.037 0.018 0.000 0.617 103 A CB -0.515 18.532 19.000 0.078 0.000 0.827 103 A HN 0.170 nan 8.150 nan 0.000 0.443 104 D N 0.067 120.460 120.400 -0.011 0.000 2.097 104 D HA -0.124 4.519 4.640 0.005 0.000 0.195 104 D C 1.973 178.295 176.300 0.037 0.000 0.989 104 D CA 1.158 55.166 54.000 0.013 0.000 0.827 104 D CB -0.438 40.361 40.800 -0.002 0.000 0.966 104 D HN 0.442 nan 8.370 nan 0.000 0.456 105 L N 0.154 121.383 121.223 0.011 0.000 2.017 105 L HA -0.144 4.200 4.340 0.005 0.000 0.208 105 L C 2.573 179.445 176.870 0.003 0.000 1.073 105 L CA 0.800 55.675 54.840 0.058 0.000 0.745 105 L CB -0.348 41.734 42.059 0.039 0.000 0.894 105 L HN 0.031 nan 8.230 nan 0.000 0.432 106 L N -0.796 120.356 121.223 -0.120 0.000 2.141 106 L HA -0.143 4.200 4.340 0.005 0.000 0.209 106 L C 2.831 179.620 176.870 -0.134 0.000 1.094 106 L CA 0.844 55.521 54.840 -0.272 0.000 0.763 106 L CB -0.694 41.199 42.059 -0.276 0.000 0.908 106 L HN 0.236 nan 8.230 nan 0.000 0.437 107 A N -0.343 122.466 122.820 -0.020 0.000 1.877 107 A HA -0.275 4.048 4.320 0.005 0.000 0.216 107 A C 1.996 179.615 177.584 0.059 0.000 1.186 107 A CA 1.675 53.727 52.037 0.025 0.000 0.620 107 A CB -0.976 18.055 19.000 0.052 0.000 0.822 107 A HN 0.603 nan 8.150 nan 0.000 0.443 108 W N 0.596 121.845 121.300 -0.085 0.000 2.378 108 W HA -0.115 4.549 4.660 0.006 0.000 0.313 108 W C 1.851 178.306 176.519 -0.107 0.000 1.197 108 W CA 1.842 59.133 57.345 -0.090 0.000 1.304 108 W CB -0.570 28.829 29.460 -0.101 0.000 1.148 108 W HN 0.235 nan 8.180 nan 0.000 0.494 109 L N 0.691 121.764 121.223 -0.251 0.000 2.042 109 L HA -0.207 4.136 4.340 0.005 0.000 0.210 109 L C 2.594 179.353 176.870 -0.185 0.000 1.076 109 L CA 1.549 56.139 54.840 -0.417 0.000 0.749 109 L CB -1.341 40.608 42.059 -0.183 0.000 0.893 109 L HN 0.126 nan 8.230 nan 0.000 0.432 110 A N -0.445 122.347 122.820 -0.047 0.000 2.168 110 A HA 0.066 4.389 4.320 0.005 0.000 0.215 110 A C 2.229 179.786 177.584 -0.045 0.000 1.152 110 A CA 1.255 53.341 52.037 0.082 0.000 0.716 110 A CB -0.421 18.637 19.000 0.098 0.000 0.794 110 A HN 0.390 nan 8.150 nan 0.000 0.465 111 A N -1.200 121.534 122.820 -0.144 0.000 2.275 111 A HA 0.252 4.575 4.320 0.005 0.000 0.212 111 A C 1.081 178.541 177.584 -0.207 0.000 1.201 111 A CA -0.053 51.900 52.037 -0.140 0.000 0.843 111 A CB -0.018 18.918 19.000 -0.107 0.000 0.873 111 A HN 0.463 nan 8.150 nan 0.000 0.492 112 Q N 0.000 119.616 119.800 -0.306 0.000 2.315 112 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 112 Q CA 0.000 55.615 55.803 -0.314 0.000 1.022 112 Q CB 0.000 28.443 28.738 -0.492 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481