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 2pos_1_C DATA FIRST_RESID 1 DATA SEQUENCE WEETKEcAFT EFFKLAPLAS NPALSVcQDA SGWQMLPPAG YPTPEQLKLM DATA SEQUENCE cGTAEcFTLI DAIKALNPND cILVFGDVRL NVKKLVTEFE PScF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.531 176.519 0.019 0.000 1.175 1 W CA 0.000 57.356 57.345 0.018 0.000 1.226 1 W CB 0.000 29.477 29.460 0.028 0.000 1.126 2 E N 1.603 121.982 120.200 0.298 0.000 2.299 2 E HA 0.137 4.486 4.350 -0.000 0.000 0.272 2 E C 0.387 177.085 176.600 0.162 0.000 1.043 2 E CA 0.868 57.371 56.400 0.172 0.000 0.895 2 E CB 0.767 30.547 29.700 0.134 0.000 1.011 2 E HN 0.360 nan 8.360 nan 0.000 0.432 3 E N 2.739 123.011 120.200 0.120 0.000 2.601 3 E HA 0.104 4.453 4.350 -0.000 0.000 0.219 3 E C 0.253 176.898 176.600 0.076 0.000 0.964 3 E CA 0.231 56.694 56.400 0.105 0.000 1.050 3 E CB 1.005 30.765 29.700 0.101 0.000 1.068 3 E HN 0.491 nan 8.360 nan 0.000 0.496 4 T N 0.483 115.075 114.554 0.064 0.000 3.182 4 T HA 0.067 4.417 4.350 -0.000 0.000 0.244 4 T C 0.883 175.609 174.700 0.044 0.000 0.981 4 T CA -0.097 62.033 62.100 0.050 0.000 1.182 4 T CB 0.772 69.666 68.868 0.042 0.000 1.043 4 T HN -0.087 nan 8.240 nan 0.000 0.424 5 K N 2.953 123.379 120.400 0.044 0.000 2.472 5 K HA 0.023 4.343 4.320 -0.000 0.000 0.280 5 K C -0.495 176.124 176.600 0.032 0.000 1.028 5 K CA 0.437 56.747 56.287 0.037 0.000 1.045 5 K CB 0.342 32.864 32.500 0.037 0.000 0.902 5 K HN 0.304 nan 8.250 nan 0.000 0.478 6 E N 3.187 123.403 120.200 0.028 0.000 2.277 6 E HA 0.129 4.478 4.350 -0.000 0.000 0.274 6 E C -0.401 176.202 176.600 0.006 0.000 1.022 6 E CA -0.934 55.477 56.400 0.019 0.000 0.853 6 E CB 1.099 30.819 29.700 0.034 0.000 1.086 6 E HN 0.600 nan 8.360 nan 0.000 0.397 7 c N 2.524 121.105 118.600 -0.032 0.000 2.676 7 c HA 0.329 4.899 4.570 -0.000 0.000 0.416 7 c C 1.000 175.077 174.090 -0.021 0.000 1.299 7 c CA -0.606 55.686 56.329 -0.062 0.000 2.048 7 c CB -0.410 41.997 42.510 -0.171 0.000 2.713 7 c HN 0.757 nan 8.230 nan 0.000 0.624 8 A N 1.892 124.713 122.820 0.001 0.000 2.406 8 A HA 0.315 4.634 4.320 -0.000 0.000 0.243 8 A C 0.723 178.341 177.584 0.056 0.000 1.082 8 A CA -0.253 51.821 52.037 0.063 0.000 0.786 8 A CB -0.136 18.907 19.000 0.072 0.000 1.029 8 A HN 0.896 nan 8.150 nan 0.000 0.495 9 F N 1.245 121.203 119.950 0.013 0.000 2.333 9 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 9 F C 2.650 178.334 175.800 -0.194 0.000 1.083 9 F CA 2.416 60.424 58.000 0.014 0.000 1.395 9 F CB -0.226 38.778 39.000 0.005 0.000 1.056 9 F HN 0.689 nan 8.300 nan 0.000 0.529 10 T N -2.789 111.793 114.554 0.045 0.000 2.897 10 T HA -0.245 4.105 4.350 -0.000 0.000 0.271 10 T C 1.704 176.355 174.700 -0.082 0.000 1.084 10 T CA 1.409 63.558 62.100 0.082 0.000 1.123 10 T CB -0.443 68.552 68.868 0.212 0.000 0.865 10 T HN 0.252 nan 8.240 nan 0.000 0.496 11 E N 0.681 120.749 120.200 -0.219 0.000 2.153 11 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 11 E C 1.485 177.833 176.600 -0.420 0.000 0.988 11 E CA 0.968 57.186 56.400 -0.303 0.000 0.811 11 E CB -0.635 28.833 29.700 -0.387 0.000 0.746 11 E HN 0.716 nan 8.360 nan 0.000 0.466 12 F N -0.896 118.713 119.950 -0.568 0.000 2.134 12 F HA -0.110 4.417 4.527 0.000 0.000 0.299 12 F C 1.820 177.416 175.800 -0.340 0.000 1.097 12 F CA 1.019 58.650 58.000 -0.615 0.000 1.264 12 F CB -0.359 37.986 39.000 -1.092 0.000 1.001 12 F HN 0.057 nan 8.300 nan 0.000 0.479 13 F N 0.170 120.139 119.950 0.032 0.000 2.269 13 F HA -0.179 4.347 4.527 -0.001 0.000 0.301 13 F C 2.323 178.125 175.800 0.003 0.000 1.082 13 F CA 0.749 58.773 58.000 0.040 0.000 1.360 13 F CB -0.497 38.550 39.000 0.078 0.000 1.041 13 F HN -0.125 nan 8.300 nan 0.000 0.512 14 K N 1.269 121.742 120.400 0.121 0.000 2.211 14 K HA -0.154 4.165 4.320 -0.000 0.000 0.204 14 K C 1.613 178.224 176.600 0.019 0.000 1.047 14 K CA 0.982 57.297 56.287 0.047 0.000 0.935 14 K CB -0.185 32.306 32.500 -0.015 0.000 0.728 14 K HN 0.346 nan 8.250 nan 0.000 0.452 15 L N -0.070 121.154 121.223 0.003 0.000 2.554 15 L HA 0.063 4.403 4.340 -0.000 0.000 0.226 15 L C 2.236 179.110 176.870 0.008 0.000 1.137 15 L CA 0.222 55.050 54.840 -0.020 0.000 0.863 15 L CB -0.230 41.793 42.059 -0.060 0.000 0.985 15 L HN 0.181 nan 8.230 nan 0.000 0.451 16 A N 1.284 124.134 122.820 0.051 0.000 1.908 16 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 16 A C -0.011 177.584 177.584 0.019 0.000 1.181 16 A CA 1.503 53.569 52.037 0.049 0.000 0.627 16 A CB -1.609 17.437 19.000 0.076 0.000 0.818 16 A HN 0.289 nan 8.150 nan 0.000 0.445 17 P HA -0.091 nan 4.420 nan 0.000 0.225 17 P C 1.172 178.469 177.300 -0.004 0.000 1.148 17 P CA 0.643 63.746 63.100 0.005 0.000 0.779 17 P CB -0.136 31.568 31.700 0.006 0.000 0.780 18 L N -1.240 119.976 121.223 -0.012 0.000 2.201 18 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 18 L C 2.416 179.271 176.870 -0.025 0.000 1.105 18 L CA 1.025 55.852 54.840 -0.023 0.000 0.775 18 L CB -1.055 40.980 42.059 -0.041 0.000 0.913 18 L HN -0.023 nan 8.230 nan 0.000 0.440 19 A N -0.575 122.232 122.820 -0.021 0.000 1.917 19 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 19 A C 2.337 179.909 177.584 -0.020 0.000 1.182 19 A CA 2.391 54.414 52.037 -0.024 0.000 0.633 19 A CB -0.415 18.577 19.000 -0.014 0.000 0.819 19 A HN 0.391 nan 8.150 nan 0.000 0.448 20 S N -0.490 115.203 115.700 -0.013 0.000 2.539 20 S HA 0.095 4.565 4.470 -0.000 0.000 0.221 20 S C 0.522 175.118 174.600 -0.006 0.000 0.987 20 S CA -0.611 57.583 58.200 -0.009 0.000 0.929 20 S CB -0.219 62.978 63.200 -0.005 0.000 0.832 20 S HN 0.606 nan 8.310 nan 0.000 0.492 21 N N 3.650 122.345 118.700 -0.008 0.000 2.440 21 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 21 N C -1.742 173.766 175.510 -0.002 0.000 1.239 21 N CA -1.164 51.884 53.050 -0.003 0.000 0.909 21 N CB 1.207 39.691 38.487 -0.004 0.000 1.066 21 N HN 0.061 nan 8.380 nan 0.000 0.474 22 P HA -0.095 nan 4.420 nan 0.000 0.222 22 P C 0.689 177.995 177.300 0.010 0.000 1.147 22 P CA 0.803 63.907 63.100 0.006 0.000 0.790 22 P CB 0.146 31.852 31.700 0.010 0.000 0.780 23 A N -0.439 122.389 122.820 0.013 0.000 2.066 23 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 23 A C 2.119 179.713 177.584 0.015 0.000 1.157 23 A CA 0.835 52.885 52.037 0.021 0.000 0.670 23 A CB -1.375 17.641 19.000 0.026 0.000 0.804 23 A HN 0.163 nan 8.150 nan 0.000 0.453 24 L N 0.851 122.074 121.223 -0.000 0.000 1.976 24 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 24 L C 2.833 179.692 176.870 -0.018 0.000 1.071 24 L CA 2.994 57.823 54.840 -0.018 0.000 0.746 24 L CB -0.702 41.333 42.059 -0.039 0.000 0.890 24 L HN 0.472 nan 8.230 nan 0.000 0.432 25 S N -1.729 113.962 115.700 -0.016 0.000 2.383 25 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 25 S C 1.912 176.515 174.600 0.005 0.000 1.026 25 S CA 1.220 59.412 58.200 -0.014 0.000 0.981 25 S CB -1.185 62.008 63.200 -0.012 0.000 0.818 25 S HN 0.270 nan 8.310 nan 0.000 0.472 26 V N 1.347 121.271 119.914 0.016 0.000 2.295 26 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 26 V C 2.938 179.059 176.094 0.044 0.000 1.049 26 V CA 1.630 63.948 62.300 0.030 0.000 1.024 26 V CB -1.285 30.559 31.823 0.035 0.000 0.648 26 V HN 0.828 nan 8.190 nan 0.000 0.447 27 c N -0.046 118.585 118.600 0.051 0.000 2.432 27 c HA -0.206 4.364 4.570 -0.000 0.000 0.277 27 c C 2.892 177.040 174.090 0.097 0.000 1.249 27 c CA 1.672 58.049 56.329 0.079 0.000 1.725 27 c CB -1.012 41.550 42.510 0.086 0.000 2.028 27 c HN 0.637 nan 8.230 nan 0.000 0.477 28 Q N 0.061 119.896 119.800 0.059 0.000 2.084 28 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 28 Q C 1.770 177.789 176.000 0.033 0.000 0.978 28 Q CA 2.010 57.831 55.803 0.029 0.000 0.844 28 Q CB -0.265 28.434 28.738 -0.066 0.000 0.898 28 Q HN 0.675 nan 8.270 nan 0.000 0.426 29 D N 0.286 120.701 120.400 0.025 0.000 2.144 29 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 29 D C 1.682 178.007 176.300 0.042 0.000 0.978 29 D CA 1.221 55.236 54.000 0.025 0.000 0.833 29 D CB -0.138 40.673 40.800 0.018 0.000 0.961 29 D HN 0.258 nan 8.370 nan 0.000 0.470 30 A N 0.520 123.373 122.820 0.055 0.000 1.929 30 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 30 A C 2.224 179.853 177.584 0.075 0.000 1.176 30 A CA 1.973 54.048 52.037 0.063 0.000 0.628 30 A CB -0.197 18.846 19.000 0.070 0.000 0.816 30 A HN 0.305 nan 8.150 nan 0.000 0.444 31 S N -3.451 112.308 115.700 0.097 0.000 2.505 31 S HA 0.417 4.887 4.470 -0.000 0.000 0.216 31 S C 1.544 176.223 174.600 0.132 0.000 1.018 31 S CA 1.133 59.405 58.200 0.121 0.000 0.911 31 S CB 0.241 63.537 63.200 0.159 0.000 0.818 31 S HN 1.838 nan 8.310 nan 0.000 0.497 32 G N 0.618 109.485 108.800 0.112 0.000 2.267 32 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 32 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 32 G C -0.079 174.897 174.900 0.125 0.000 0.998 32 G CA 0.191 45.347 45.100 0.094 0.000 0.620 32 G HN 0.687 nan 8.290 nan 0.000 0.529 33 W N 2.885 124.179 121.300 -0.010 0.000 2.190 33 W HA 0.635 5.295 4.660 -0.000 0.000 0.330 33 W C 0.100 176.593 176.519 -0.043 0.000 1.299 33 W CA -0.096 57.235 57.345 -0.023 0.000 1.215 33 W CB 0.669 30.113 29.460 -0.026 0.000 1.147 33 W HN 0.175 nan 8.180 nan 0.000 0.563 34 Q N 5.985 125.194 119.800 -0.985 0.000 2.337 34 Q HA 0.212 4.552 4.340 -0.000 0.000 0.270 34 Q C 0.207 175.308 176.000 -1.499 0.000 1.043 34 Q CA -0.801 54.425 55.803 -0.961 0.000 0.794 34 Q CB 1.861 30.309 28.738 -0.484 0.000 1.281 34 Q HN 0.760 nan 8.270 nan 0.000 0.446 35 M N 1.895 120.762 119.600 -1.221 0.000 2.447 35 M HA 0.216 4.696 4.480 -0.000 0.000 0.266 35 M C -0.510 175.489 176.300 -0.503 0.000 1.120 35 M CA 1.386 56.178 55.300 -0.848 0.000 1.166 35 M CB 0.807 33.076 32.600 -0.551 0.000 1.349 35 M HN 0.507 nan 8.290 nan 0.000 0.463 36 L N 2.601 123.573 121.223 -0.419 0.000 2.377 36 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 36 L C -2.233 174.472 176.870 -0.275 0.000 0.991 36 L CA -1.990 52.662 54.840 -0.314 0.000 0.851 36 L CB 1.130 43.062 42.059 -0.212 0.000 1.218 36 L HN 0.073 nan 8.230 nan 0.000 0.420 37 P HA 0.244 nan 4.420 nan 0.000 0.272 37 P C -2.681 174.323 177.300 -0.493 0.000 1.230 37 P CA -1.593 61.221 63.100 -0.475 0.000 0.788 37 P CB -0.161 31.324 31.700 -0.359 0.000 0.949 38 P HA 0.046 nan 4.420 nan 0.000 0.266 38 P C 0.342 177.511 177.300 -0.219 0.000 1.215 38 P CA 0.357 63.217 63.100 -0.400 0.000 0.763 38 P CB 0.154 31.671 31.700 -0.305 0.000 0.806 39 A N 3.539 126.199 122.820 -0.266 0.000 2.132 39 A HA 0.484 4.804 4.320 -0.000 0.000 0.213 39 A C 1.152 178.756 177.584 0.033 0.000 1.154 39 A CA 1.222 53.201 52.037 -0.098 0.000 0.753 39 A CB -0.837 18.070 19.000 -0.155 0.000 0.826 39 A HN 0.690 nan 8.150 nan 0.000 0.469 40 G N -1.898 106.919 108.800 0.029 0.000 2.378 40 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.198 40 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.198 40 G C -0.578 174.392 174.900 0.118 0.000 1.223 40 G CA -0.476 44.624 45.100 0.002 0.000 1.088 40 G HN 0.344 nan 8.290 nan 0.000 0.530 41 Y N 1.744 122.150 120.300 0.176 0.000 2.359 41 Y HA 0.444 4.993 4.550 -0.001 0.000 0.330 41 Y C -1.429 174.515 175.900 0.074 0.000 1.143 41 Y CA -0.837 57.316 58.100 0.089 0.000 1.318 41 Y CB 0.506 38.967 38.460 0.002 0.000 1.234 41 Y HN 0.274 nan 8.280 nan 0.000 0.522 42 P HA -0.043 nan 4.420 nan 0.000 0.262 42 P C -0.106 177.212 177.300 0.030 0.000 1.182 42 P CA -0.028 62.994 63.100 -0.130 0.000 0.761 42 P CB 0.338 31.775 31.700 -0.440 0.000 0.795 43 T N 1.659 116.264 114.554 0.084 0.000 2.766 43 T HA 0.147 4.496 4.350 -0.000 0.000 0.295 43 T C -1.701 173.011 174.700 0.020 0.000 1.024 43 T CA -1.379 60.757 62.100 0.061 0.000 1.018 43 T CB -0.189 68.725 68.868 0.077 0.000 1.002 43 T HN 0.162 nan 8.240 nan 0.000 0.532 44 P HA -0.071 nan 4.420 nan 0.000 0.216 44 P C 1.246 178.546 177.300 0.001 0.000 1.150 44 P CA 1.078 64.173 63.100 -0.008 0.000 0.837 44 P CB 0.039 31.733 31.700 -0.010 0.000 0.786 45 E N -0.494 119.717 120.200 0.019 0.000 2.047 45 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 45 E C 2.194 178.817 176.600 0.037 0.000 0.987 45 E CA 1.180 57.596 56.400 0.027 0.000 0.799 45 E CB -0.816 28.905 29.700 0.035 0.000 0.752 45 E HN 0.350 nan 8.360 nan 0.000 0.449 46 Q N -0.122 119.710 119.800 0.054 0.000 2.084 46 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 46 Q C 2.132 178.151 176.000 0.031 0.000 0.978 46 Q CA 0.971 56.819 55.803 0.074 0.000 0.844 46 Q CB -0.160 28.659 28.738 0.135 0.000 0.898 46 Q HN 0.169 nan 8.270 nan 0.000 0.426 47 L N 1.249 122.466 121.223 -0.010 0.000 2.083 47 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 47 L C 2.189 179.045 176.870 -0.023 0.000 1.083 47 L CA 1.845 56.662 54.840 -0.039 0.000 0.752 47 L CB -0.383 41.632 42.059 -0.073 0.000 0.899 47 L HN 0.035 nan 8.230 nan 0.000 0.433 48 K N -0.810 119.585 120.400 -0.008 0.000 2.063 48 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 48 K C 2.067 178.687 176.600 0.034 0.000 1.048 48 K CA 1.740 58.030 56.287 0.005 0.000 0.928 48 K CB -0.215 32.288 32.500 0.005 0.000 0.713 48 K HN 0.376 nan 8.250 nan 0.000 0.442 49 L N 0.290 121.540 121.223 0.044 0.000 2.027 49 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 49 L C 2.621 179.542 176.870 0.084 0.000 1.074 49 L CA 1.347 56.226 54.840 0.064 0.000 0.745 49 L CB -0.317 41.782 42.059 0.068 0.000 0.898 49 L HN 0.276 nan 8.230 nan 0.000 0.433 50 M N -1.157 118.488 119.600 0.075 0.000 2.108 50 M HA -0.270 4.209 4.480 -0.000 0.000 0.261 50 M C 2.350 178.723 176.300 0.123 0.000 1.066 50 M CA 1.538 56.890 55.300 0.086 0.000 1.107 50 M CB -0.711 31.929 32.600 0.065 0.000 1.356 50 M HN 0.394 nan 8.290 nan 0.000 0.406 51 c N -0.072 118.581 118.600 0.089 0.000 2.472 51 c HA 0.027 4.596 4.570 -0.000 0.000 0.278 51 c C 2.328 176.622 174.090 0.339 0.000 1.447 51 c CA 0.819 57.242 56.329 0.157 0.000 1.773 51 c CB -1.714 40.813 42.510 0.028 0.000 1.793 51 c HN 0.743 nan 8.230 nan 0.000 0.544 52 G N -0.501 108.432 108.800 0.221 0.000 3.337 52 G HA2 0.219 4.178 3.960 -0.000 0.000 0.246 52 G HA3 0.219 4.178 3.960 -0.000 0.000 0.246 52 G C 0.188 175.201 174.900 0.189 0.000 1.131 52 G CA 0.275 45.486 45.100 0.184 0.000 0.773 52 G HN 0.467 nan 8.290 nan 0.000 0.544 53 T N 1.030 115.737 114.554 0.256 0.000 2.864 53 T HA 0.503 4.852 4.350 -0.000 0.000 0.310 53 T C 1.362 176.254 174.700 0.319 0.000 1.040 53 T CA 0.160 62.388 62.100 0.214 0.000 0.977 53 T CB 1.654 70.613 68.868 0.151 0.000 0.976 53 T HN 0.119 nan 8.240 nan 0.000 0.459 54 A N 3.009 125.974 122.820 0.241 0.000 1.917 54 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 54 A C 2.002 179.745 177.584 0.265 0.000 1.182 54 A CA 1.692 53.876 52.037 0.244 0.000 0.633 54 A CB -0.426 18.635 19.000 0.101 0.000 0.819 54 A HN 0.754 nan 8.150 nan 0.000 0.448 55 E N -0.986 119.317 120.200 0.171 0.000 2.265 55 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 55 E C 1.812 178.473 176.600 0.101 0.000 0.996 55 E CA 1.079 57.550 56.400 0.119 0.000 0.832 55 E CB -0.578 29.170 29.700 0.080 0.000 0.756 55 E HN 0.684 nan 8.360 nan 0.000 0.491 56 c N -0.227 118.437 118.600 0.108 0.000 2.457 56 c HA -0.029 4.540 4.570 -0.000 0.000 0.278 56 c C 2.098 176.072 174.090 -0.194 0.000 1.309 56 c CA 0.110 56.404 56.329 -0.059 0.000 1.735 56 c CB -0.937 41.517 42.510 -0.093 0.000 1.992 56 c HN 0.368 nan 8.230 nan 0.000 0.493 57 F N 1.440 121.415 119.950 0.043 0.000 2.134 57 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 57 F C 2.600 178.401 175.800 0.002 0.000 1.097 57 F CA 1.853 59.898 58.000 0.075 0.000 1.264 57 F CB -1.372 37.717 39.000 0.147 0.000 1.001 57 F HN 0.108 nan 8.300 nan 0.000 0.479 58 T N 0.797 115.466 114.554 0.191 0.000 2.684 58 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 58 T C 1.980 176.699 174.700 0.032 0.000 1.036 58 T CA 1.489 63.647 62.100 0.097 0.000 1.148 58 T CB -0.633 68.284 68.868 0.083 0.000 0.863 58 T HN 0.113 nan 8.240 nan 0.000 0.436 59 L N 1.100 122.322 121.223 -0.002 0.000 2.017 59 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 59 L C 2.140 178.963 176.870 -0.077 0.000 1.073 59 L CA 1.554 56.377 54.840 -0.029 0.000 0.745 59 L CB -0.741 41.312 42.059 -0.010 0.000 0.894 59 L HN 0.172 nan 8.230 nan 0.000 0.432 60 I N -0.084 120.366 120.570 -0.201 0.000 2.208 60 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 60 I C 2.119 178.178 176.117 -0.097 0.000 1.097 60 I CA 1.403 62.542 61.300 -0.268 0.000 1.363 60 I CB -1.307 36.316 38.000 -0.630 0.000 1.051 60 I HN 0.333 nan 8.210 nan 0.000 0.413 61 D N 0.999 121.383 120.400 -0.026 0.000 2.144 61 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 61 D C 2.260 178.566 176.300 0.009 0.000 0.984 61 D CA 1.456 55.469 54.000 0.022 0.000 0.834 61 D CB -0.016 40.820 40.800 0.060 0.000 0.955 61 D HN 0.307 nan 8.370 nan 0.000 0.465 62 A N 0.455 123.275 122.820 -0.001 0.000 1.930 62 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 62 A C 2.332 179.911 177.584 -0.010 0.000 1.175 62 A CA 0.812 52.848 52.037 -0.001 0.000 0.627 62 A CB -0.620 18.380 19.000 -0.002 0.000 0.815 62 A HN 0.202 nan 8.150 nan 0.000 0.443 63 I N -0.595 119.962 120.570 -0.022 0.000 2.252 63 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 63 I C 2.486 178.590 176.117 -0.022 0.000 1.102 63 I CA 1.678 62.961 61.300 -0.028 0.000 1.385 63 I CB -0.245 37.735 38.000 -0.034 0.000 1.064 63 I HN 0.308 nan 8.210 nan 0.000 0.414 64 K N 1.362 121.753 120.400 -0.015 0.000 2.103 64 K HA -0.187 4.132 4.320 -0.000 0.000 0.207 64 K C 2.106 178.713 176.600 0.012 0.000 1.048 64 K CA 1.487 57.776 56.287 0.004 0.000 0.930 64 K CB -0.102 32.410 32.500 0.020 0.000 0.716 64 K HN 0.334 nan 8.250 nan 0.000 0.444 65 A N 0.706 123.532 122.820 0.010 0.000 2.121 65 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 65 A C 1.720 179.310 177.584 0.010 0.000 1.154 65 A CA 0.807 52.852 52.037 0.013 0.000 0.679 65 A CB -0.281 18.727 19.000 0.013 0.000 0.795 65 A HN 0.296 nan 8.150 nan 0.000 0.458 66 L N -0.789 120.436 121.223 0.002 0.000 2.591 66 L HA 0.053 4.392 4.340 -0.000 0.000 0.228 66 L C -0.141 176.730 176.870 0.001 0.000 1.133 66 L CA -0.200 54.640 54.840 -0.000 0.000 0.880 66 L CB -0.518 41.534 42.059 -0.011 0.000 1.033 66 L HN 0.374 nan 8.230 nan 0.000 0.450 67 N N -0.436 118.267 118.700 0.006 0.000 2.708 67 N HA -0.098 4.641 4.740 -0.000 0.000 0.255 67 N C -2.295 173.217 175.510 0.003 0.000 1.046 67 N CA 0.287 53.345 53.050 0.014 0.000 0.715 67 N CB -1.146 37.352 38.487 0.018 0.000 0.895 67 N HN 0.263 nan 8.380 nan 0.000 0.545 68 P HA 0.053 nan 4.420 nan 0.000 0.268 68 P C 0.282 177.578 177.300 -0.007 0.000 1.205 68 P CA 0.117 63.196 63.100 -0.035 0.000 0.771 68 P CB 0.657 32.320 31.700 -0.061 0.000 0.858 69 N N 1.447 120.136 118.700 -0.019 0.000 2.444 69 N HA 0.022 4.762 4.740 -0.000 0.000 0.255 69 N C 0.167 175.699 175.510 0.036 0.000 1.255 69 N CA 0.143 53.200 53.050 0.012 0.000 0.933 69 N CB -0.101 38.383 38.487 -0.004 0.000 1.143 69 N HN 0.419 nan 8.380 nan 0.000 0.453 70 D N 0.837 121.289 120.400 0.088 0.000 2.470 70 D HA 0.206 4.846 4.640 -0.000 0.000 0.226 70 D C -0.637 175.721 176.300 0.098 0.000 1.196 70 D CA -0.280 53.811 54.000 0.152 0.000 0.979 70 D CB -0.598 40.326 40.800 0.207 0.000 1.059 70 D HN 0.469 nan 8.370 nan 0.000 0.515 71 c N 1.650 120.283 118.600 0.054 0.000 3.306 71 c HA 0.531 5.101 4.570 -0.000 0.000 0.335 71 c C -0.634 173.452 174.090 -0.007 0.000 1.382 71 c CA -1.176 55.168 56.329 0.025 0.000 1.254 71 c CB 0.676 43.183 42.510 -0.005 0.000 1.555 71 c HN 0.279 nan 8.230 nan 0.000 0.463 72 I N 2.496 123.064 120.570 -0.003 0.000 2.301 72 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 72 I C 0.071 176.145 176.117 -0.071 0.000 1.046 72 I CA -0.002 61.287 61.300 -0.019 0.000 1.282 72 I CB 0.902 38.916 38.000 0.023 0.000 1.409 72 I HN 0.679 nan 8.210 nan 0.000 0.484 73 L N 8.949 130.086 121.223 -0.143 0.000 2.313 73 L HA 0.289 4.629 4.340 -0.000 0.000 0.282 73 L C -0.264 176.553 176.870 -0.089 0.000 1.092 73 L CA 0.172 54.868 54.840 -0.240 0.000 0.831 73 L CB 0.998 42.805 42.059 -0.419 0.000 1.159 73 L HN 0.274 nan 8.230 nan 0.000 0.442 74 V N 6.574 126.504 119.914 0.026 0.000 2.370 74 V HA 0.377 4.496 4.120 -0.000 0.000 0.283 74 V C -0.718 175.606 176.094 0.383 0.000 1.023 74 V CA -0.411 61.983 62.300 0.157 0.000 0.857 74 V CB 1.160 33.057 31.823 0.123 0.000 0.985 74 V HN 0.615 nan 8.190 nan 0.000 0.443 75 F N 5.122 125.163 119.950 0.152 0.000 2.810 75 F HA 0.669 5.195 4.527 -0.000 0.000 0.373 75 F C 0.734 176.570 175.800 0.060 0.000 1.174 75 F CA 0.507 58.600 58.000 0.154 0.000 1.141 75 F CB 0.812 39.919 39.000 0.178 0.000 1.420 75 F HN 0.815 nan 8.300 nan 0.000 0.518 76 G N 4.731 113.371 108.800 -0.266 0.000 2.591 76 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.298 76 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.298 76 G C 0.626 175.492 174.900 -0.057 0.000 1.195 76 G CA 0.669 45.639 45.100 -0.216 0.000 0.989 76 G HN 0.473 nan 8.290 nan 0.000 0.551 77 D N 0.476 120.857 120.400 -0.033 0.000 2.347 77 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 77 D C 1.311 177.641 176.300 0.051 0.000 0.985 77 D CA 0.550 54.558 54.000 0.013 0.000 0.879 77 D CB 0.113 40.919 40.800 0.011 0.000 0.919 77 D HN 0.347 nan 8.370 nan 0.000 0.526 78 V N 1.791 121.756 119.914 0.084 0.000 2.508 78 V HA 0.161 4.280 4.120 -0.000 0.000 0.281 78 V C 0.527 176.673 176.094 0.086 0.000 1.041 78 V CA 0.055 62.419 62.300 0.106 0.000 1.016 78 V CB 0.650 32.578 31.823 0.175 0.000 0.984 78 V HN -0.048 nan 8.190 nan 0.000 0.478 79 R N 6.110 126.637 120.500 0.044 0.000 2.473 79 R HA 0.733 5.073 4.340 -0.000 0.000 0.303 79 R C -1.137 175.131 176.300 -0.053 0.000 1.002 79 R CA -0.600 55.515 56.100 0.024 0.000 0.884 79 R CB 1.856 32.192 30.300 0.061 0.000 1.173 79 R HN 0.757 nan 8.270 nan 0.000 0.464 80 L N -0.070 121.059 121.223 -0.157 0.000 2.466 80 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 80 L C -1.280 175.455 176.870 -0.225 0.000 0.973 80 L CA -1.036 53.572 54.840 -0.387 0.000 0.826 80 L CB 2.437 44.002 42.059 -0.822 0.000 1.372 80 L HN 0.324 nan 8.230 nan 0.000 0.409 81 N N 2.296 120.935 118.700 -0.101 0.000 2.437 81 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 81 N C 0.583 175.999 175.510 -0.157 0.000 1.041 81 N CA -0.234 52.772 53.050 -0.074 0.000 0.940 81 N CB 1.847 40.340 38.487 0.011 0.000 1.133 81 N HN 0.689 nan 8.380 nan 0.000 0.506 82 V N 4.556 124.363 119.914 -0.178 0.000 2.427 82 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 82 V C 2.423 178.419 176.094 -0.165 0.000 1.051 82 V CA 1.435 63.632 62.300 -0.171 0.000 1.048 82 V CB -0.410 31.312 31.823 -0.170 0.000 0.666 82 V HN 0.671 nan 8.190 nan 0.000 0.456 83 K N 0.516 120.818 120.400 -0.163 0.000 2.057 83 K HA -0.232 4.087 4.320 -0.000 0.000 0.207 83 K C 2.303 178.585 176.600 -0.530 0.000 1.049 83 K CA 1.722 57.906 56.287 -0.172 0.000 0.931 83 K CB -0.127 32.388 32.500 0.025 0.000 0.714 83 K HN 0.401 nan 8.250 nan 0.000 0.440 84 K N 0.774 120.645 120.400 -0.882 0.000 2.026 84 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 84 K C 2.215 178.457 176.600 -0.597 0.000 1.048 84 K CA 1.347 56.746 56.287 -1.480 0.000 0.929 84 K CB -0.232 31.526 32.500 -1.237 0.000 0.713 84 K HN 0.121 nan 8.250 nan 0.000 0.439 85 L N 1.319 122.413 121.223 -0.216 0.000 1.997 85 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 85 L C 2.219 179.041 176.870 -0.080 0.000 1.074 85 L CA 2.194 57.012 54.840 -0.036 0.000 0.763 85 L CB -0.662 41.379 42.059 -0.032 0.000 0.890 85 L HN 0.234 nan 8.230 nan 0.000 0.434 86 V N -4.524 115.323 119.914 -0.112 0.000 2.667 86 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 86 V C 2.116 178.220 176.094 0.017 0.000 1.065 86 V CA 1.900 64.164 62.300 -0.060 0.000 1.083 86 V CB -1.444 30.343 31.823 -0.060 0.000 0.692 86 V HN 0.552 nan 8.190 nan 0.000 0.468 87 T N 0.621 115.164 114.554 -0.018 0.000 2.896 87 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 87 T C 1.705 176.476 174.700 0.118 0.000 1.050 87 T CA 1.740 63.900 62.100 0.099 0.000 1.140 87 T CB -0.225 68.789 68.868 0.244 0.000 0.877 87 T HN 0.650 nan 8.240 nan 0.000 0.457 88 E N 0.047 120.274 120.200 0.045 0.000 2.478 88 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 88 E C 1.435 178.056 176.600 0.036 0.000 1.045 88 E CA -0.150 56.280 56.400 0.051 0.000 0.868 88 E CB -0.083 29.610 29.700 -0.012 0.000 0.885 88 E HN 0.435 nan 8.360 nan 0.000 0.505 89 F N 2.661 122.557 119.950 -0.090 0.000 2.046 89 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 89 F C 1.970 177.718 175.800 -0.088 0.000 1.123 89 F CA 1.749 59.663 58.000 -0.143 0.000 1.199 89 F CB 0.014 38.884 39.000 -0.217 0.000 0.972 89 F HN -0.089 nan 8.300 nan 0.000 0.474 90 E N 0.164 120.302 120.200 -0.103 0.000 2.051 90 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 90 E C -0.246 176.286 176.600 -0.113 0.000 0.991 90 E CA 1.652 57.983 56.400 -0.116 0.000 0.799 90 E CB -1.502 28.293 29.700 0.158 0.000 0.748 90 E HN 0.386 nan 8.360 nan 0.000 0.449 91 P HA -0.133 nan 4.420 nan 0.000 0.220 91 P C 1.457 178.736 177.300 -0.036 0.000 1.148 91 P CA 1.421 64.519 63.100 -0.003 0.000 0.803 91 P CB -0.065 31.651 31.700 0.026 0.000 0.782 92 S N -2.063 113.553 115.700 -0.139 0.000 2.474 92 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 92 S C 1.758 176.247 174.600 -0.185 0.000 0.997 92 S CA 0.921 59.024 58.200 -0.161 0.000 0.949 92 S CB -1.657 61.427 63.200 -0.193 0.000 0.766 92 S HN 0.153 nan 8.310 nan 0.000 0.517 93 c N 0.178 118.645 118.600 -0.221 0.000 2.500 93 c HA 0.470 5.040 4.570 -0.000 0.000 0.273 93 c C 0.710 174.828 174.090 0.046 0.000 1.428 93 c CA -0.449 55.799 56.329 -0.136 0.000 1.766 93 c CB -1.611 40.822 42.510 -0.129 0.000 1.817 93 c HN 0.705 nan 8.230 nan 0.000 0.543 94 F N 0.000 119.894 119.950 -0.093 0.000 2.286 94 F HA 0.000 4.528 4.527 0.001 0.000 0.279 94 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 94 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574