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 1crg_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.737 174.700 0.061 0.000 1.109 -5 T CA 0.000 62.135 62.100 0.058 0.000 1.349 -5 T CB 0.000 68.887 68.868 0.032 0.000 0.612 -4 E N 3.293 123.553 120.200 0.099 0.000 3.042 -4 E HA 0.300 4.667 4.350 0.030 0.000 0.144 -4 E C -1.370 175.332 176.600 0.170 0.000 0.893 -4 E CA -0.332 56.128 56.400 0.100 0.000 1.422 -4 E CB 0.902 30.657 29.700 0.092 0.000 0.997 -4 E HN 0.429 nan 8.360 nan 0.000 0.420 -3 F N 0.985 120.942 119.950 0.011 0.000 2.722 -3 F HA 0.476 5.018 4.527 0.026 0.000 0.336 -3 F C -1.722 174.076 175.800 -0.004 0.000 1.216 -3 F CA -0.436 57.569 58.000 0.008 0.000 1.065 -3 F CB 0.923 39.926 39.000 0.006 0.000 1.325 -3 F HN -0.308 nan 8.300 nan 0.000 0.524 -2 K N 4.158 124.070 120.400 -0.813 0.000 2.281 -2 K HA 0.862 5.200 4.320 0.030 0.000 0.242 -2 K C -0.213 175.775 176.600 -1.020 0.000 0.971 -2 K CA -0.972 54.883 56.287 -0.719 0.000 0.834 -2 K CB 2.150 34.453 32.500 -0.328 0.000 1.181 -2 K HN 0.747 nan 8.250 nan 0.000 0.435 2 S N 0.104 115.823 115.700 0.032 0.000 2.430 2 S HA 0.543 5.031 4.470 0.030 0.000 0.289 2 S C 1.387 176.033 174.600 0.076 0.000 1.143 2 S CA 0.665 58.889 58.200 0.040 0.000 1.067 2 S CB 0.894 64.110 63.200 0.028 0.000 0.964 2 S HN 1.562 nan 8.310 nan 0.000 0.485 3 A N 5.865 128.738 122.820 0.088 0.000 1.930 3 A HA 0.004 4.342 4.320 0.030 0.000 0.217 3 A C 2.105 179.772 177.584 0.137 0.000 1.175 3 A CA 1.206 53.335 52.037 0.154 0.000 0.627 3 A CB -0.374 18.710 19.000 0.139 0.000 0.815 3 A HN 0.848 nan 8.150 nan 0.000 0.443 4 K N -0.382 120.061 120.400 0.072 0.000 2.002 4 K HA -0.123 4.215 4.320 0.030 0.000 0.209 4 K C 2.137 178.733 176.600 -0.007 0.000 1.048 4 K CA 1.418 57.723 56.287 0.029 0.000 0.930 4 K CB -0.103 32.410 32.500 0.022 0.000 0.714 4 K HN 0.111 nan 8.250 nan 0.000 0.438 5 K N 0.189 120.594 120.400 0.009 0.000 2.063 5 K HA -0.094 4.244 4.320 0.030 0.000 0.208 5 K C 2.129 178.721 176.600 -0.012 0.000 1.048 5 K CA 1.507 57.795 56.287 0.001 0.000 0.928 5 K CB -0.675 31.836 32.500 0.018 0.000 0.713 5 K HN 0.333 nan 8.250 nan 0.000 0.442 6 G N 0.727 109.539 108.800 0.020 0.000 2.446 6 G HA2 -0.270 3.708 3.960 0.030 0.000 0.217 6 G HA3 -0.270 3.708 3.960 0.030 0.000 0.217 6 G C 1.652 176.418 174.900 -0.224 0.000 1.168 6 G CA 1.331 46.461 45.100 0.050 0.000 0.771 6 G HN 0.405 nan 8.290 nan 0.000 0.551 7 A N 0.526 123.028 122.820 -0.530 0.000 1.972 7 A HA -0.001 4.337 4.320 0.030 0.000 0.219 7 A C 2.598 179.893 177.584 -0.482 0.000 1.169 7 A CA 2.632 53.993 52.037 -1.127 0.000 0.635 7 A CB -0.823 17.770 19.000 -0.679 0.000 0.810 7 A HN 0.555 nan 8.150 nan 0.000 0.446 8 T N -2.820 111.600 114.554 -0.223 0.000 3.014 8 T HA 0.125 4.493 4.350 0.030 0.000 0.263 8 T C 1.775 176.436 174.700 -0.066 0.000 1.078 8 T CA 0.985 63.023 62.100 -0.103 0.000 1.135 8 T CB -0.283 68.549 68.868 -0.059 0.000 0.895 8 T HN 0.194 nan 8.240 nan 0.000 0.480 9 L N -0.429 120.760 121.223 -0.056 0.000 2.072 9 L HA 0.191 4.549 4.340 0.030 0.000 0.205 9 L C 2.320 179.169 176.870 -0.036 0.000 1.079 9 L CA 1.169 55.998 54.840 -0.019 0.000 0.752 9 L CB -0.508 41.563 42.059 0.019 0.000 0.906 9 L HN 0.215 nan 8.230 nan 0.000 0.436 10 F N 0.741 120.594 119.950 -0.161 0.000 2.065 10 F HA -0.316 4.228 4.527 0.028 0.000 0.298 10 F C 2.445 178.186 175.800 -0.098 0.000 1.112 10 F CA 1.831 59.751 58.000 -0.134 0.000 1.212 10 F CB -0.138 38.779 39.000 -0.137 0.000 0.975 10 F HN -0.112 nan 8.300 nan 0.000 0.476 11 K N -0.648 119.757 120.400 0.009 0.000 2.032 11 K HA -0.180 4.158 4.320 0.030 0.000 0.209 11 K C 2.006 178.544 176.600 -0.103 0.000 1.048 11 K CA 2.246 58.519 56.287 -0.024 0.000 0.927 11 K CB -0.704 31.805 32.500 0.014 0.000 0.712 11 K HN 0.474 nan 8.250 nan 0.000 0.441 12 T N -1.176 113.325 114.554 -0.088 0.000 3.023 12 T HA 0.034 4.402 4.350 0.030 0.000 0.266 12 T C 1.667 176.314 174.700 -0.089 0.000 1.093 12 T CA 0.447 62.506 62.100 -0.069 0.000 1.129 12 T CB 0.096 68.944 68.868 -0.033 0.000 0.899 12 T HN 0.139 nan 8.240 nan 0.000 0.491 13 R N -0.773 119.639 120.500 -0.148 0.000 2.469 13 R HA 0.363 4.721 4.340 0.030 0.000 0.250 13 R C 1.078 177.165 176.300 -0.354 0.000 0.909 13 R CA 0.332 56.345 56.100 -0.146 0.000 1.050 13 R CB 0.323 30.594 30.300 -0.049 0.000 1.256 13 R HN 0.420 nan 8.270 nan 0.000 0.550 14 C N -0.442 118.511 119.300 -0.579 0.000 3.480 14 C HA 0.189 4.667 4.460 0.030 0.000 0.480 14 C C 2.060 176.614 174.990 -0.727 0.000 1.410 14 C CA -0.455 58.103 59.018 -0.766 0.000 2.172 14 C CB -0.515 26.546 27.740 -1.131 0.000 3.162 14 C HN 0.269 nan 8.230 nan 0.000 0.635 15 L N 2.085 122.863 121.223 -0.741 0.000 2.079 15 L HA -0.206 4.152 4.340 0.030 0.000 0.210 15 L C 2.650 179.441 176.870 -0.132 0.000 1.081 15 L CA 2.097 56.739 54.840 -0.331 0.000 0.752 15 L CB -0.764 41.211 42.059 -0.141 0.000 0.896 15 L HN 0.476 nan 8.230 nan 0.000 0.433 16 Q N -1.504 118.211 119.800 -0.142 0.000 2.173 16 Q HA -0.270 4.087 4.340 0.030 0.000 0.208 16 Q C 1.792 177.741 176.000 -0.085 0.000 0.989 16 Q CA 2.470 58.222 55.803 -0.085 0.000 0.872 16 Q CB -0.119 28.570 28.738 -0.081 0.000 0.909 16 Q HN 0.701 nan 8.270 nan 0.000 0.420 17 C N -0.918 118.305 119.300 -0.128 0.000 3.364 17 C HA 0.358 4.836 4.460 0.030 0.000 0.340 17 C C 0.275 175.096 174.990 -0.282 0.000 1.336 17 C CA -0.644 58.249 59.018 -0.208 0.000 1.778 17 C CB -0.154 27.416 27.740 -0.282 0.000 2.398 17 C HN 0.444 nan 8.230 nan 0.000 0.667 18 H N 0.175 119.221 119.070 -0.039 0.000 2.928 18 H HA 0.475 5.049 4.556 0.030 0.000 0.371 18 H C -0.442 175.035 175.328 0.248 0.000 1.186 18 H CA 0.231 56.330 56.048 0.084 0.000 1.134 18 H CB 1.982 31.815 29.762 0.119 0.000 1.824 18 H HN 0.223 nan 8.280 nan 0.000 0.554 19 T N -1.840 112.933 114.554 0.365 0.000 2.942 19 T HA 0.444 4.812 4.350 0.030 0.000 0.289 19 T C 0.887 175.693 174.700 0.176 0.000 1.044 19 T CA -0.492 61.770 62.100 0.270 0.000 1.023 19 T CB 1.405 70.362 68.868 0.147 0.000 1.123 19 T HN 0.385 nan 8.240 nan 0.000 0.512 20 V N -2.606 117.332 119.914 0.039 0.000 3.548 20 V HA 0.345 4.482 4.120 0.030 0.000 0.279 20 V C -0.029 176.096 176.094 0.053 0.000 1.446 20 V CA -0.432 61.831 62.300 -0.062 0.000 1.023 20 V CB -0.608 31.019 31.823 -0.326 0.000 0.820 20 V HN 0.796 nan 8.190 nan 0.000 0.438 21 E N 2.173 122.395 120.200 0.037 0.000 2.383 21 E HA 0.352 4.720 4.350 0.030 0.000 0.264 21 E C -0.079 176.461 176.600 -0.100 0.000 1.050 21 E CA -0.534 55.870 56.400 0.006 0.000 0.896 21 E CB 0.454 30.140 29.700 -0.023 0.000 0.982 21 E HN 0.487 nan 8.360 nan 0.000 0.424 22 K N 1.294 121.434 120.400 -0.433 0.000 2.419 22 K HA 0.289 4.626 4.320 0.030 0.000 0.282 22 K C 0.816 177.252 176.600 -0.274 0.000 1.056 22 K CA 0.867 56.744 56.287 -0.684 0.000 1.035 22 K CB -0.352 31.540 32.500 -1.012 0.000 0.921 22 K HN 0.711 nan 8.250 nan 0.000 0.472 23 G N 2.309 111.009 108.800 -0.167 0.000 2.176 23 G HA2 -0.193 3.784 3.960 0.030 0.000 0.232 23 G HA3 -0.193 3.784 3.960 0.030 0.000 0.232 23 G C 0.375 175.226 174.900 -0.081 0.000 0.986 23 G CA -0.292 44.743 45.100 -0.109 0.000 0.643 23 G HN 1.014 nan 8.290 nan 0.000 0.522 24 G N 0.555 109.314 108.800 -0.068 0.000 2.444 24 G HA2 0.649 4.627 3.960 0.030 0.000 0.268 24 G HA3 0.649 4.627 3.960 0.030 0.000 0.268 24 G C -1.804 173.061 174.900 -0.057 0.000 1.203 24 G CA -0.597 44.484 45.100 -0.031 0.000 0.835 24 G HN 0.248 nan 8.290 nan 0.000 0.543 25 P HA 0.201 nan 4.420 nan 0.000 0.276 25 P C -0.489 176.810 177.300 -0.001 0.000 1.244 25 P CA -0.542 62.521 63.100 -0.063 0.000 0.801 25 P CB 0.695 32.387 31.700 -0.012 0.000 1.006 26 H N 0.966 120.064 119.070 0.046 0.000 2.652 26 H HA 0.283 4.857 4.556 0.030 0.000 0.349 26 H C 0.784 176.143 175.328 0.052 0.000 1.099 26 H CA 0.344 56.422 56.048 0.051 0.000 1.417 26 H CB 0.874 30.720 29.762 0.141 0.000 1.457 26 H HN 0.380 nan 8.280 nan 0.000 0.568 27 K N 1.249 121.740 120.400 0.151 0.000 3.064 27 K HA 0.212 4.550 4.320 0.030 0.000 0.289 27 K C 1.661 178.308 176.600 0.078 0.000 0.975 27 K CA -0.570 55.763 56.287 0.077 0.000 1.380 27 K CB 0.148 32.661 32.500 0.023 0.000 3.395 27 K HN 0.096 nan 8.250 nan 0.000 1.073 28 V N 1.487 121.395 119.914 -0.010 0.000 2.261 28 V HA -0.129 4.009 4.120 0.030 0.000 0.246 28 V C 1.234 177.317 176.094 -0.018 0.000 1.047 28 V CA 1.966 64.257 62.300 -0.014 0.000 1.015 28 V CB -0.474 31.311 31.823 -0.063 0.000 0.642 28 V HN 0.679 nan 8.190 nan 0.000 0.446 29 G N -0.301 108.303 108.800 -0.328 0.000 2.491 29 G HA2 0.578 4.555 3.960 0.030 0.000 0.327 29 G HA3 0.578 4.555 3.960 0.030 0.000 0.327 29 G C -2.853 171.672 174.900 -0.625 0.000 1.189 29 G CA -1.147 43.556 45.100 -0.662 0.000 0.956 29 G HN 0.197 nan 8.290 nan 0.000 0.491 30 P HA 0.053 nan 4.420 nan 0.000 0.274 30 P C -0.274 177.073 177.300 0.078 0.000 1.256 30 P CA -0.714 61.951 63.100 -0.726 0.000 0.795 30 P CB 0.766 31.777 31.700 -1.147 0.000 1.038 31 N N 0.948 119.915 118.700 0.444 0.000 2.513 31 N HA 0.025 4.783 4.740 0.030 0.000 0.268 31 N C 0.473 176.078 175.510 0.158 0.000 1.180 31 N CA -0.041 53.167 53.050 0.264 0.000 0.948 31 N CB 0.269 38.848 38.487 0.154 0.000 1.083 31 N HN 0.275 nan 8.380 nan 0.000 0.455 32 L N 2.216 123.484 121.223 0.075 0.000 2.628 32 L HA 0.127 4.485 4.340 0.030 0.000 0.229 32 L C 0.668 177.497 176.870 -0.068 0.000 1.137 32 L CA -0.384 54.416 54.840 -0.066 0.000 0.909 32 L CB -0.739 41.186 42.059 -0.224 0.000 1.137 32 L HN 0.592 nan 8.230 nan 0.000 0.470 33 H N 1.257 120.293 119.070 -0.055 0.000 3.094 33 H HA 0.158 4.733 4.556 0.031 0.000 0.320 33 H C 1.373 176.681 175.328 -0.034 0.000 1.000 33 H CA 0.993 57.009 56.048 -0.053 0.000 1.413 33 H CB 0.577 30.321 29.762 -0.030 0.000 1.405 33 H HN 0.303 nan 8.280 nan 0.000 0.586 34 G N 4.223 112.736 108.800 -0.478 0.000 2.187 34 G HA2 -0.367 3.611 3.960 0.030 0.000 0.261 34 G HA3 -0.367 3.611 3.960 0.030 0.000 0.261 34 G C 1.255 176.078 174.900 -0.128 0.000 1.000 34 G CA 0.649 45.606 45.100 -0.239 0.000 0.718 34 G HN 0.693 nan 8.290 nan 0.000 0.519 35 I N -0.355 120.089 120.570 -0.211 0.000 2.335 35 I HA 0.120 4.308 4.170 0.030 0.000 0.251 35 I C 1.245 177.217 176.117 -0.241 0.000 1.129 35 I CA 0.427 61.567 61.300 -0.267 0.000 1.402 35 I CB -0.209 37.442 38.000 -0.581 0.000 1.069 35 I HN 0.186 nan 8.210 nan 0.000 0.424 36 F N 1.388 121.293 119.950 -0.075 0.000 2.578 36 F HA 0.371 4.914 4.527 0.026 0.000 0.381 36 F C 1.646 177.437 175.800 -0.015 0.000 1.069 36 F CA 0.708 58.684 58.000 -0.039 0.000 1.231 36 F CB 0.014 38.956 39.000 -0.096 0.000 1.086 36 F HN 0.231 nan 8.300 nan 0.000 0.564 37 G N 2.532 111.442 108.800 0.183 0.000 2.253 37 G HA2 -0.319 3.659 3.960 0.030 0.000 0.251 37 G HA3 -0.319 3.659 3.960 0.030 0.000 0.251 37 G C 0.702 175.592 174.900 -0.018 0.000 0.998 37 G CA 0.013 45.147 45.100 0.058 0.000 0.621 37 G HN 0.649 nan 8.290 nan 0.000 0.524 38 R N 0.571 121.089 120.500 0.029 0.000 2.615 38 R HA 0.537 4.895 4.340 0.030 0.000 0.270 38 R C 0.588 176.848 176.300 -0.066 0.000 1.081 38 R CA -0.385 55.744 56.100 0.049 0.000 1.154 38 R CB 0.220 30.584 30.300 0.107 0.000 1.063 38 R HN 0.502 nan 8.270 nan 0.000 0.519 39 H N -0.655 118.375 119.070 -0.067 0.000 2.505 39 H HA 0.158 4.731 4.556 0.029 0.000 0.358 39 H C -0.063 175.146 175.328 -0.198 0.000 1.304 39 H CA -0.044 55.874 56.048 -0.217 0.000 1.393 39 H CB 0.961 30.606 29.762 -0.195 0.000 1.591 39 H HN 0.624 nan 8.280 nan 0.000 0.595 40 S N -0.159 115.408 115.700 -0.222 0.000 2.565 40 S HA 0.383 4.871 4.470 0.030 0.000 0.276 40 S C 0.962 175.405 174.600 -0.261 0.000 1.326 40 S CA -0.255 57.873 58.200 -0.121 0.000 1.045 40 S CB 0.591 63.646 63.200 -0.241 0.000 0.918 40 S HN 1.184 nan 8.310 nan 0.000 0.505 41 G N 2.029 110.479 108.800 -0.584 0.000 2.289 41 G HA2 -0.181 3.797 3.960 0.030 0.000 0.280 41 G HA3 -0.181 3.797 3.960 0.030 0.000 0.280 41 G C 0.175 174.597 174.900 -0.797 0.000 1.089 41 G CA 0.180 44.380 45.100 -1.500 0.000 0.939 41 G HN 0.746 nan 8.290 nan 0.000 0.499 42 Q N -1.466 118.163 119.800 -0.286 0.000 2.127 42 Q HA 0.454 4.812 4.340 0.030 0.000 0.222 42 Q C 1.111 177.231 176.000 0.200 0.000 0.794 42 Q CA 0.378 56.193 55.803 0.020 0.000 1.010 42 Q CB 1.257 30.006 28.738 0.019 0.000 1.170 42 Q HN 1.047 nan 8.270 nan 0.000 0.479 43 A N 2.392 125.438 122.820 0.376 0.000 2.477 43 A HA 0.202 4.540 4.320 0.030 0.000 0.246 43 A C 0.386 178.190 177.584 0.366 0.000 1.078 43 A CA -0.157 52.097 52.037 0.362 0.000 0.770 43 A CB 0.099 19.308 19.000 0.347 0.000 1.011 43 A HN 0.291 nan 8.150 nan 0.000 0.494 44 E N 1.300 121.682 120.200 0.304 0.000 2.319 44 E HA 0.532 4.900 4.350 0.030 0.000 0.268 44 E C 0.723 177.541 176.600 0.364 0.000 1.050 44 E CA -0.417 56.146 56.400 0.272 0.000 0.878 44 E CB 0.736 30.540 29.700 0.173 0.000 1.066 44 E HN 1.627 nan 8.360 nan 0.000 0.406 45 G N 0.836 109.791 108.800 0.259 0.000 2.159 45 G HA2 -0.323 3.655 3.960 0.030 0.000 0.256 45 G HA3 -0.323 3.655 3.960 0.030 0.000 0.256 45 G C -0.676 174.380 174.900 0.259 0.000 0.977 45 G CA 0.501 45.748 45.100 0.245 0.000 0.652 45 G HN 0.588 nan 8.290 nan 0.000 0.531 46 Y N 0.920 121.213 120.300 -0.013 0.000 2.364 46 Y HA 0.626 5.193 4.550 0.030 0.000 0.340 46 Y C 0.441 176.232 175.900 -0.183 0.000 0.975 46 Y CA -0.516 57.390 58.100 -0.323 0.000 1.089 46 Y CB 2.117 40.011 38.460 -0.943 0.000 1.192 46 Y HN 0.231 nan 8.280 nan 0.000 0.454 47 S N 6.608 121.848 115.700 -0.765 0.000 3.483 47 S HA 0.305 4.793 4.470 0.030 0.000 0.274 47 S C -0.987 173.404 174.600 -0.349 0.000 1.289 47 S CA -0.294 57.648 58.200 -0.430 0.000 0.938 47 S CB -0.988 61.995 63.200 -0.361 0.000 1.453 47 S HN 0.575 nan 8.310 nan 0.000 0.494 48 Y N 2.290 122.614 120.300 0.040 0.000 2.298 48 Y HA 0.280 4.848 4.550 0.031 0.000 0.329 48 Y C 1.731 177.681 175.900 0.084 0.000 1.293 48 Y CA -0.340 57.875 58.100 0.192 0.000 1.388 48 Y CB 0.568 39.160 38.460 0.219 0.000 1.309 48 Y HN 0.549 nan 8.280 nan 0.000 0.544 49 T N -2.291 112.433 114.554 0.283 0.000 2.813 49 T HA 0.028 4.395 4.350 0.030 0.000 0.297 49 T C 0.594 175.372 174.700 0.130 0.000 1.036 49 T CA -0.629 61.569 62.100 0.164 0.000 1.044 49 T CB 0.686 69.645 68.868 0.151 0.000 0.993 49 T HN 0.554 nan 8.240 nan 0.000 0.535 50 D N 1.141 121.589 120.400 0.080 0.000 2.123 50 D HA -0.061 4.596 4.640 0.030 0.000 0.196 50 D C 2.396 178.716 176.300 0.034 0.000 0.992 50 D CA 1.765 55.793 54.000 0.047 0.000 0.833 50 D CB -0.878 39.940 40.800 0.030 0.000 0.954 50 D HN 0.757 nan 8.370 nan 0.000 0.455 51 A N 0.860 123.709 122.820 0.048 0.000 1.873 51 A HA -0.218 4.120 4.320 0.030 0.000 0.218 51 A C 2.368 179.971 177.584 0.032 0.000 1.193 51 A CA 1.439 53.500 52.037 0.041 0.000 0.629 51 A CB -0.917 18.122 19.000 0.065 0.000 0.826 51 A HN 0.323 nan 8.150 nan 0.000 0.447 52 I N -0.767 119.847 120.570 0.074 0.000 2.252 52 I HA -0.192 3.996 4.170 0.030 0.000 0.245 52 I C 2.250 178.332 176.117 -0.058 0.000 1.102 52 I CA 1.206 62.536 61.300 0.051 0.000 1.385 52 I CB -0.092 38.011 38.000 0.171 0.000 1.064 52 I HN 0.383 nan 8.210 nan 0.000 0.414 53 I N 0.699 121.226 120.570 -0.072 0.000 2.163 53 I HA -0.339 3.849 4.170 0.030 0.000 0.243 53 I C 2.369 178.422 176.117 -0.106 0.000 1.085 53 I CA 1.455 62.679 61.300 -0.128 0.000 1.347 53 I CB -0.288 37.664 38.000 -0.080 0.000 1.044 53 I HN 0.115 nan 8.210 nan 0.000 0.408 54 K N 0.816 121.174 120.400 -0.071 0.000 2.217 54 K HA -0.183 4.154 4.320 0.030 0.000 0.202 54 K C 1.952 178.500 176.600 -0.086 0.000 1.051 54 K CA 0.960 57.206 56.287 -0.068 0.000 0.952 54 K CB -0.039 32.435 32.500 -0.042 0.000 0.736 54 K HN -0.009 nan 8.250 nan 0.000 0.453 55 K N 1.263 121.605 120.400 -0.098 0.000 2.148 55 K HA -0.110 4.228 4.320 0.030 0.000 0.204 55 K C 0.009 176.512 176.600 -0.162 0.000 1.050 55 K CA 0.875 57.081 56.287 -0.135 0.000 0.942 55 K CB -0.213 32.200 32.500 -0.144 0.000 0.724 55 K HN 0.228 nan 8.250 nan 0.000 0.446 56 N N 0.684 119.289 118.700 -0.159 0.000 2.691 56 N HA -0.167 4.591 4.740 0.030 0.000 0.277 56 N C -1.347 174.071 175.510 -0.153 0.000 1.029 56 N CA 0.421 53.388 53.050 -0.139 0.000 0.798 56 N CB -0.452 37.969 38.487 -0.111 0.000 0.922 56 N HN 0.022 nan 8.380 nan 0.000 0.562 57 V N 3.418 123.113 119.914 -0.364 0.000 2.509 57 V HA 0.292 4.430 4.120 0.030 0.000 0.284 57 V C 0.797 176.427 176.094 -0.773 0.000 1.047 57 V CA -0.641 61.304 62.300 -0.592 0.000 0.952 57 V CB 1.832 33.066 31.823 -0.981 0.000 0.988 57 V HN 0.322 nan 8.190 nan 0.000 0.469 58 L N 5.303 126.159 121.223 -0.611 0.000 2.257 58 L HA 0.434 4.792 4.340 0.030 0.000 0.290 58 L C -0.832 175.807 176.870 -0.385 0.000 1.044 58 L CA -0.189 54.285 54.840 -0.610 0.000 0.810 58 L CB 0.932 42.661 42.059 -0.549 0.000 1.193 58 L HN 0.758 nan 8.230 nan 0.000 0.425 59 W N 5.552 126.745 121.300 -0.179 0.000 2.481 59 W HA 0.203 4.881 4.660 0.030 0.000 0.320 59 W C 0.295 176.852 176.519 0.065 0.000 1.209 59 W CA -0.700 56.562 57.345 -0.138 0.000 1.400 59 W CB 0.633 29.906 29.460 -0.311 0.000 1.361 59 W HN 0.545 nan 8.180 nan 0.000 0.456 60 D N 0.406 121.045 120.400 0.398 0.000 2.493 60 D HA 0.133 4.791 4.640 0.030 0.000 0.239 60 D C 1.024 177.498 176.300 0.291 0.000 1.049 60 D CA -0.735 53.441 54.000 0.293 0.000 1.008 60 D CB 0.846 41.701 40.800 0.091 0.000 1.398 60 D HN 0.421 nan 8.370 nan 0.000 0.513 61 E N 0.638 120.780 120.200 -0.097 0.000 2.209 61 E HA -0.207 4.160 4.350 0.030 0.000 0.196 61 E C 0.509 176.905 176.600 -0.341 0.000 0.993 61 E CA 1.037 57.154 56.400 -0.472 0.000 0.819 61 E CB -0.390 28.643 29.700 -1.111 0.000 0.745 61 E HN 0.419 nan 8.360 nan 0.000 0.477 62 N N 0.857 119.487 118.700 -0.116 0.000 2.333 62 N HA -0.067 4.691 4.740 0.030 0.000 0.178 62 N C 1.556 177.096 175.510 0.051 0.000 1.018 62 N CA 0.475 53.525 53.050 0.000 0.000 0.882 62 N CB -0.358 38.157 38.487 0.046 0.000 0.984 62 N HN 0.139 nan 8.380 nan 0.000 0.434 63 N N 0.774 119.528 118.700 0.091 0.000 2.109 63 N HA -0.067 4.691 4.740 0.030 0.000 0.188 63 N C 1.615 177.208 175.510 0.137 0.000 1.034 63 N CA 0.718 53.836 53.050 0.113 0.000 0.846 63 N CB -0.114 38.474 38.487 0.169 0.000 1.010 63 N HN 0.093 nan 8.380 nan 0.000 0.425 64 M N 0.738 120.497 119.600 0.265 0.000 2.149 64 M HA -0.085 4.412 4.480 0.030 0.000 0.261 64 M C 2.199 178.552 176.300 0.088 0.000 1.064 64 M CA 1.359 56.756 55.300 0.162 0.000 1.102 64 M CB -0.817 31.860 32.600 0.129 0.000 1.369 64 M HN -0.012 nan 8.290 nan 0.000 0.408 65 S N -0.560 115.173 115.700 0.054 0.000 2.356 65 S HA -0.158 4.330 4.470 0.030 0.000 0.223 65 S C 1.828 176.454 174.600 0.043 0.000 1.032 65 S CA 1.771 60.006 58.200 0.058 0.000 1.005 65 S CB -0.248 63.001 63.200 0.082 0.000 0.867 65 S HN 0.637 nan 8.310 nan 0.000 0.449 66 E N -0.377 119.821 120.200 -0.005 0.000 2.072 66 E HA -0.105 4.263 4.350 0.030 0.000 0.191 66 E C 1.721 178.252 176.600 -0.114 0.000 0.985 66 E CA 1.310 57.682 56.400 -0.047 0.000 0.801 66 E CB -0.350 29.305 29.700 -0.075 0.000 0.750 66 E HN 0.735 nan 8.360 nan 0.000 0.452 67 Y N 0.779 120.834 120.300 -0.408 0.000 2.128 67 Y HA -0.261 4.304 4.550 0.025 0.000 0.284 67 Y C 1.828 177.719 175.900 -0.016 0.000 1.154 67 Y CA 1.310 59.232 58.100 -0.297 0.000 1.149 67 Y CB -0.005 38.384 38.460 -0.118 0.000 0.976 67 Y HN 0.003 nan 8.280 nan 0.000 0.505 68 L N -0.432 120.790 121.223 -0.001 0.000 2.187 68 L HA -0.245 4.113 4.340 0.030 0.000 0.213 68 L C 2.223 179.135 176.870 0.071 0.000 1.100 68 L CA 1.630 56.480 54.840 0.017 0.000 0.765 68 L CB -0.854 41.240 42.059 0.058 0.000 0.904 68 L HN 0.342 nan 8.230 nan 0.000 0.437 69 T N -0.885 113.689 114.554 0.033 0.000 2.720 69 T HA -0.154 4.214 4.350 0.030 0.000 0.268 69 T C 1.023 175.713 174.700 -0.017 0.000 1.037 69 T CA 1.167 63.281 62.100 0.023 0.000 1.144 69 T CB -0.090 68.801 68.868 0.038 0.000 0.864 69 T HN 0.191 nan 8.240 nan 0.000 0.444 70 N N 0.776 119.468 118.700 -0.013 0.000 3.321 70 N HA 0.187 4.945 4.740 0.030 0.000 0.217 70 N C -3.263 172.271 175.510 0.041 0.000 1.405 70 N CA -0.803 52.238 53.050 -0.015 0.000 0.799 70 N CB 1.398 39.898 38.487 0.022 0.000 1.619 70 N HN -0.010 nan 8.380 nan 0.000 0.648 74 Y N 2.141 122.532 120.300 0.151 0.000 2.128 74 Y HA 0.084 4.643 4.550 0.015 0.000 0.284 74 Y C 0.974 176.984 175.900 0.184 0.000 1.154 74 Y CA 1.987 60.208 58.100 0.202 0.000 1.149 74 Y CB 0.260 38.941 38.460 0.367 0.000 0.976 74 Y HN 0.044 nan 8.280 nan 0.000 0.505 75 I N 1.764 122.487 120.570 0.255 0.000 2.750 75 I HA 0.269 4.457 4.170 0.030 0.000 0.279 75 I C -2.591 173.612 176.117 0.143 0.000 1.206 75 I CA -2.059 59.319 61.300 0.130 0.000 1.101 75 I CB 0.914 39.041 38.000 0.211 0.000 1.431 75 I HN -0.084 nan 8.210 nan 0.000 0.551 76 P HA 0.070 nan 4.420 nan 0.000 0.262 76 P C 1.077 178.422 177.300 0.076 0.000 1.182 76 P CA 0.909 64.054 63.100 0.075 0.000 0.761 76 P CB 0.645 32.370 31.700 0.042 0.000 0.795 77 G N 1.273 110.124 108.800 0.086 0.000 2.179 77 G HA2 -0.223 3.755 3.960 0.030 0.000 0.220 77 G HA3 -0.223 3.755 3.960 0.030 0.000 0.220 77 G C 0.448 175.417 174.900 0.115 0.000 0.990 77 G CA 0.090 45.240 45.100 0.083 0.000 0.646 77 G HN 0.789 nan 8.290 nan 0.000 0.517 78 T N 1.013 115.662 114.554 0.157 0.000 2.916 78 T HA 0.396 4.764 4.350 0.030 0.000 0.303 78 T C 1.733 176.539 174.700 0.176 0.000 1.025 78 T CA 0.968 63.194 62.100 0.209 0.000 1.142 78 T CB 0.571 69.630 68.868 0.319 0.000 0.947 78 T HN 0.581 nan 8.240 nan 0.000 0.544 79 K N 4.768 125.274 120.400 0.177 0.000 2.525 79 K HA 0.068 4.406 4.320 0.030 0.000 0.192 79 K C 0.961 177.649 176.600 0.147 0.000 1.029 79 K CA 0.084 56.454 56.287 0.138 0.000 1.029 79 K CB -0.142 32.429 32.500 0.118 0.000 0.814 79 K HN 0.637 nan 8.250 nan 0.000 0.503 80 M N 2.218 121.933 119.600 0.193 0.000 2.435 80 M HA 0.096 4.594 4.480 0.030 0.000 0.338 80 M C -0.274 176.114 176.300 0.147 0.000 1.628 80 M CA 0.092 55.502 55.300 0.183 0.000 1.215 80 M CB 0.693 33.440 32.600 0.245 0.000 1.905 80 M HN 0.223 nan 8.290 nan 0.000 0.457 81 A N 6.677 129.570 122.820 0.121 0.000 3.118 81 A HA 0.295 4.633 4.320 0.030 0.000 0.256 81 A C -0.792 176.883 177.584 0.152 0.000 1.667 81 A CA -0.441 51.658 52.037 0.103 0.000 1.338 81 A CB -0.807 18.233 19.000 0.067 0.000 1.127 81 A HN 0.836 nan 8.150 nan 0.000 0.634 82 F N 0.252 120.187 119.950 -0.024 0.000 2.493 82 F HA 0.572 5.115 4.527 0.027 0.000 0.329 82 F C 0.980 176.748 175.800 -0.054 0.000 1.126 82 F CA -0.278 57.694 58.000 -0.047 0.000 0.937 82 F CB 1.374 40.337 39.000 -0.062 0.000 1.146 82 F HN 0.229 nan 8.300 nan 0.000 0.442 83 G N 3.202 111.690 108.800 -0.521 0.000 2.459 83 G HA2 0.305 4.283 3.960 0.030 0.000 0.217 83 G HA3 0.305 4.283 3.960 0.030 0.000 0.217 83 G C 0.604 175.113 174.900 -0.653 0.000 1.183 83 G CA 0.743 45.564 45.100 -0.466 0.000 0.776 83 G HN 1.568 nan 8.290 nan 0.000 0.552 84 G N -1.952 106.031 108.800 -1.362 0.000 2.361 84 G HA2 0.219 4.197 3.960 0.030 0.000 0.331 84 G HA3 0.219 4.197 3.960 0.030 0.000 0.331 84 G C -1.408 173.185 174.900 -0.510 0.000 1.324 84 G CA -0.741 43.824 45.100 -0.892 0.000 0.984 84 G HN 0.524 nan 8.290 nan 0.000 0.586 85 L N 0.975 122.163 121.223 -0.058 0.000 2.337 85 L HA 0.350 4.708 4.340 0.030 0.000 0.269 85 L C 1.269 178.151 176.870 0.020 0.000 1.018 85 L CA -0.738 54.135 54.840 0.056 0.000 0.876 85 L CB 1.442 43.625 42.059 0.205 0.000 1.236 85 L HN 0.757 nan 8.230 nan 0.000 0.436 86 K N 1.229 121.623 120.400 -0.011 0.000 2.155 86 K HA -0.027 4.311 4.320 0.030 0.000 0.203 86 K C 0.374 176.986 176.600 0.020 0.000 1.052 86 K CA 0.819 57.106 56.287 -0.001 0.000 0.948 86 K CB 0.071 32.563 32.500 -0.015 0.000 0.728 86 K HN 0.308 nan 8.250 nan 0.000 0.448 87 K N 1.892 122.308 120.400 0.027 0.000 2.349 87 K HA -0.010 4.327 4.320 0.030 0.000 0.288 87 K C 0.748 177.377 176.600 0.049 0.000 1.058 87 K CA -0.020 56.286 56.287 0.033 0.000 0.953 87 K CB 0.907 33.425 32.500 0.029 0.000 0.997 87 K HN 0.126 nan 8.250 nan 0.000 0.477 88 E N 3.949 124.178 120.200 0.048 0.000 2.160 88 E HA -0.278 4.090 4.350 0.030 0.000 0.195 88 E C 1.296 177.934 176.600 0.064 0.000 0.991 88 E CA 1.673 58.111 56.400 0.063 0.000 0.810 88 E CB 0.255 29.986 29.700 0.051 0.000 0.742 88 E HN 0.563 nan 8.360 nan 0.000 0.466 89 K N 0.319 120.745 120.400 0.044 0.000 2.057 89 K HA -0.155 4.183 4.320 0.030 0.000 0.206 89 K C 1.661 178.294 176.600 0.055 0.000 1.050 89 K CA 1.746 58.054 56.287 0.036 0.000 0.935 89 K CB -0.103 32.408 32.500 0.019 0.000 0.715 89 K HN -0.009 nan 8.250 nan 0.000 0.439 90 D N 1.145 121.582 120.400 0.061 0.000 2.117 90 D HA -0.122 4.536 4.640 0.030 0.000 0.197 90 D C 2.094 178.458 176.300 0.106 0.000 0.987 90 D CA 1.077 55.122 54.000 0.075 0.000 0.829 90 D CB -0.150 40.693 40.800 0.072 0.000 0.961 90 D HN 0.290 nan 8.370 nan 0.000 0.460 91 R N 0.480 121.051 120.500 0.118 0.000 2.091 91 R HA -0.102 4.256 4.340 0.030 0.000 0.238 91 R C 1.972 178.398 176.300 0.211 0.000 1.136 91 R CA 0.965 57.154 56.100 0.148 0.000 0.959 91 R CB -0.199 30.185 30.300 0.140 0.000 0.856 91 R HN 0.183 nan 8.270 nan 0.000 0.437 92 N N 0.682 119.503 118.700 0.202 0.000 2.106 92 N HA -0.126 4.632 4.740 0.030 0.000 0.188 92 N C 1.302 176.951 175.510 0.232 0.000 1.029 92 N CA 1.321 54.526 53.050 0.258 0.000 0.848 92 N CB -0.436 38.077 38.487 0.043 0.000 1.007 92 N HN 0.178 nan 8.380 nan 0.000 0.423 93 D N 0.819 121.302 120.400 0.138 0.000 2.097 93 D HA -0.125 4.532 4.640 0.030 0.000 0.195 93 D C 2.095 178.503 176.300 0.181 0.000 0.989 93 D CA 0.474 54.552 54.000 0.129 0.000 0.827 93 D CB -0.488 40.361 40.800 0.082 0.000 0.966 93 D HN 0.134 nan 8.370 nan 0.000 0.456 94 L N 0.944 122.274 121.223 0.178 0.000 2.042 94 L HA -0.121 4.237 4.340 0.030 0.000 0.210 94 L C 2.150 179.164 176.870 0.241 0.000 1.076 94 L CA 1.407 56.374 54.840 0.212 0.000 0.749 94 L CB -0.421 41.737 42.059 0.166 0.000 0.893 94 L HN -0.023 nan 8.230 nan 0.000 0.432 95 I N -1.077 119.616 120.570 0.205 0.000 2.394 95 I HA -0.247 3.941 4.170 0.030 0.000 0.251 95 I C 2.133 178.314 176.117 0.107 0.000 1.136 95 I CA 1.402 62.780 61.300 0.130 0.000 1.425 95 I CB -0.801 37.180 38.000 -0.032 0.000 1.079 95 I HN 0.287 nan 8.210 nan 0.000 0.425 96 T N 0.151 114.844 114.554 0.232 0.000 2.708 96 T HA -0.249 4.119 4.350 0.030 0.000 0.266 96 T C 1.806 176.570 174.700 0.108 0.000 1.037 96 T CA 1.553 63.765 62.100 0.186 0.000 1.146 96 T CB -0.503 68.465 68.868 0.167 0.000 0.865 96 T HN 0.350 nan 8.240 nan 0.000 0.435 97 Y N 1.865 122.191 120.300 0.043 0.000 2.145 97 Y HA -0.046 4.521 4.550 0.029 0.000 0.286 97 Y C 2.010 177.894 175.900 -0.028 0.000 1.145 97 Y CA 0.939 59.042 58.100 0.004 0.000 1.148 97 Y CB -0.661 37.807 38.460 0.013 0.000 0.981 97 Y HN 0.111 nan 8.280 nan 0.000 0.507 98 L N 0.561 121.669 121.223 -0.192 0.000 1.994 98 L HA -0.264 4.093 4.340 0.030 0.000 0.208 98 L C 2.695 179.516 176.870 -0.080 0.000 1.071 98 L CA 2.081 56.816 54.840 -0.176 0.000 0.745 98 L CB -0.748 41.358 42.059 0.080 0.000 0.892 98 L HN 0.175 nan 8.230 nan 0.000 0.431 99 K N 0.750 121.093 120.400 -0.095 0.000 2.127 99 K HA -0.306 4.032 4.320 0.030 0.000 0.208 99 K C 2.165 178.655 176.600 -0.185 0.000 1.047 99 K CA 2.147 58.266 56.287 -0.280 0.000 0.927 99 K CB -0.050 32.231 32.500 -0.364 0.000 0.716 99 K HN 0.224 nan 8.250 nan 0.000 0.450 100 K N -0.450 119.826 120.400 -0.207 0.000 2.044 100 K HA 0.001 4.339 4.320 0.030 0.000 0.204 100 K C 1.997 178.448 176.600 -0.249 0.000 1.045 100 K CA 0.926 57.094 56.287 -0.197 0.000 0.951 100 K CB -0.161 32.242 32.500 -0.161 0.000 0.738 100 K HN 0.176 nan 8.250 nan 0.000 0.443 101 A N 0.715 123.257 122.820 -0.462 0.000 2.066 101 A HA -0.070 4.268 4.320 0.030 0.000 0.218 101 A C 1.905 179.324 177.584 -0.275 0.000 1.157 101 A CA 1.716 53.492 52.037 -0.436 0.000 0.670 101 A CB -0.671 17.869 19.000 -0.766 0.000 0.804 101 A HN 0.603 nan 8.150 nan 0.000 0.453 102 T N -2.735 111.644 114.554 -0.292 0.000 3.144 102 T HA 0.230 4.598 4.350 0.030 0.000 0.249 102 T C 0.492 174.839 174.700 -0.588 0.000 1.089 102 T CA 0.246 62.137 62.100 -0.348 0.000 0.989 102 T CB -0.058 68.644 68.868 -0.278 0.000 0.992 102 T HN 0.252 nan 8.240 nan 0.000 0.540 103 E N 0.000 120.004 120.200 -0.327 0.000 2.725 103 E HA 0.000 4.368 4.350 0.030 0.000 0.291 103 E CA 0.000 56.273 56.400 -0.211 0.000 0.976 103 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440