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 2bx5_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N 2.131 122.681 120.570 -0.033 0.000 2.828 2 I HA -0.090 4.080 4.170 0.000 0.000 0.292 2 I C 0.746 176.843 176.117 -0.032 0.000 1.206 2 I CA 0.920 62.187 61.300 -0.055 0.000 1.420 2 I CB -0.191 37.754 38.000 -0.092 0.000 1.368 2 I HN 0.289 nan 8.210 nan 0.000 0.556 3 Q N 6.166 125.952 119.800 -0.024 0.000 2.314 3 Q HA 0.470 4.810 4.340 0.000 0.000 0.259 3 Q C -0.418 175.576 176.000 -0.009 0.000 0.951 3 Q CA -0.659 55.140 55.803 -0.007 0.000 0.909 3 Q CB 2.210 30.948 28.738 0.002 0.000 1.236 3 Q HN 0.472 nan 8.270 nan 0.000 0.444 4 M N 1.377 120.978 119.600 0.000 0.000 2.409 4 M HA 0.476 4.956 4.480 0.000 0.000 0.329 4 M C -0.390 175.929 176.300 0.032 0.000 1.180 4 M CA -0.230 55.070 55.300 -0.000 0.000 1.053 4 M CB 1.718 34.307 32.600 -0.018 0.000 1.586 4 M HN 0.469 nan 8.290 nan 0.000 0.461 5 T N 2.238 116.817 114.554 0.041 0.000 3.011 5 T HA 0.499 4.849 4.350 0.000 0.000 0.303 5 T C -0.526 174.224 174.700 0.083 0.000 0.997 5 T CA -0.910 61.226 62.100 0.061 0.000 1.007 5 T CB 1.884 70.783 68.868 0.052 0.000 1.017 5 T HN 0.652 nan 8.240 nan 0.000 0.443 6 Q N 1.067 120.927 119.800 0.100 0.000 2.418 6 Q HA 0.910 5.250 4.340 0.000 0.000 0.276 6 Q C -0.798 175.263 176.000 0.103 0.000 1.081 6 Q CA -1.170 54.708 55.803 0.125 0.000 0.864 6 Q CB 2.227 31.069 28.738 0.173 0.000 1.384 6 Q HN 0.604 nan 8.270 nan 0.000 0.467 7 S N -0.112 115.652 115.700 0.106 0.000 2.714 7 S HA 0.309 4.779 4.470 0.000 0.000 0.297 7 S C -3.021 171.622 174.600 0.072 0.000 0.993 7 S CA -0.884 57.362 58.200 0.077 0.000 0.844 7 S CB 1.346 64.584 63.200 0.064 0.000 1.043 7 S HN 0.586 nan 8.310 nan 0.000 0.457 8 P HA 0.203 nan 4.420 nan 0.000 0.269 8 P C 0.259 177.590 177.300 0.052 0.000 1.215 8 P CA -0.069 63.057 63.100 0.043 0.000 0.780 8 P CB 1.172 32.890 31.700 0.031 0.000 0.898 9 S N 0.120 115.848 115.700 0.047 0.000 2.502 9 S HA 0.121 4.591 4.470 0.000 0.000 0.215 9 S C 0.325 174.951 174.600 0.044 0.000 1.009 9 S CA 0.301 58.529 58.200 0.048 0.000 0.908 9 S CB -0.198 63.029 63.200 0.045 0.000 0.801 9 S HN 0.680 nan 8.310 nan 0.000 0.505 10 S N 1.194 116.921 115.700 0.046 0.000 2.592 10 S HA 0.663 5.133 4.470 0.000 0.000 0.275 10 S C -1.448 173.185 174.600 0.055 0.000 1.169 10 S CA -0.919 57.313 58.200 0.054 0.000 0.958 10 S CB 1.010 64.241 63.200 0.052 0.000 1.095 10 S HN 0.072 nan 8.310 nan 0.000 0.471 11 L N 1.937 123.201 121.223 0.067 0.000 2.352 11 L HA 0.778 5.118 4.340 0.000 0.000 0.269 11 L C 0.340 177.251 176.870 0.068 0.000 1.034 11 L CA -0.250 54.625 54.840 0.058 0.000 0.806 11 L CB 1.723 43.814 42.059 0.053 0.000 1.244 11 L HN 0.918 nan 8.230 nan 0.000 0.447 12 S N 0.940 116.669 115.700 0.049 0.000 2.652 12 S HA 0.833 5.303 4.470 0.000 0.000 0.252 12 S C -0.613 174.004 174.600 0.029 0.000 1.219 12 S CA -0.429 57.798 58.200 0.045 0.000 1.151 12 S CB 1.153 64.373 63.200 0.032 0.000 1.080 12 S HN 0.758 nan 8.310 nan 0.000 0.481 13 A N 2.387 125.226 122.820 0.032 0.000 2.386 13 A HA 0.929 5.249 4.320 0.000 0.000 0.308 13 A C 0.028 177.618 177.584 0.011 0.000 1.128 13 A CA -0.748 51.297 52.037 0.014 0.000 0.789 13 A CB 1.321 20.324 19.000 0.006 0.000 1.325 13 A HN 0.760 nan 8.150 nan 0.000 0.437 14 S N -0.324 115.376 115.700 -0.000 0.000 2.690 14 S HA 0.572 5.042 4.470 0.000 0.000 0.291 14 S C -0.176 174.419 174.600 -0.007 0.000 1.138 14 S CA -0.611 57.586 58.200 -0.005 0.000 1.013 14 S CB 1.045 64.239 63.200 -0.010 0.000 1.053 14 S HN 1.065 nan 8.310 nan 0.000 0.539 15 V N 2.204 122.114 119.914 -0.007 0.000 2.486 15 V HA 0.379 4.499 4.120 0.000 0.000 0.290 15 V C 1.608 177.692 176.094 -0.015 0.000 0.991 15 V CA 1.413 63.709 62.300 -0.006 0.000 1.142 15 V CB -0.870 30.950 31.823 -0.004 0.000 0.926 15 V HN 1.550 nan 8.190 nan 0.000 0.472 16 G N 3.439 112.225 108.800 -0.024 0.000 2.144 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 16 G C -0.082 174.790 174.900 -0.046 0.000 0.988 16 G CA -0.040 45.038 45.100 -0.037 0.000 0.659 16 G HN 0.660 nan 8.290 nan 0.000 0.522 17 D N 0.090 120.464 120.400 -0.044 0.000 2.393 17 D HA 0.488 5.128 4.640 0.000 0.000 0.246 17 D C 1.013 177.269 176.300 -0.073 0.000 1.275 17 D CA -0.005 53.966 54.000 -0.049 0.000 0.979 17 D CB 0.358 41.136 40.800 -0.037 0.000 1.101 17 D HN 0.119 nan 8.370 nan 0.000 0.505 18 R N -0.111 120.345 120.500 -0.073 0.000 2.407 18 R HA 0.613 4.953 4.340 0.000 0.000 0.303 18 R C -0.919 175.324 176.300 -0.095 0.000 0.981 18 R CA -0.795 55.249 56.100 -0.093 0.000 0.905 18 R CB 1.424 31.678 30.300 -0.077 0.000 1.099 18 R HN 0.122 nan 8.270 nan 0.000 0.459 19 V N 2.241 122.078 119.914 -0.129 0.000 2.612 19 V HA 0.330 4.450 4.120 0.000 0.000 0.301 19 V C -0.748 175.253 176.094 -0.156 0.000 1.059 19 V CA -0.598 61.626 62.300 -0.127 0.000 0.886 19 V CB 2.530 34.275 31.823 -0.131 0.000 1.007 19 V HN 0.796 nan 8.190 nan 0.000 0.426 20 T N 6.351 120.835 114.554 -0.116 0.000 2.791 20 T HA 0.710 5.060 4.350 0.000 0.000 0.288 20 T C -0.488 174.157 174.700 -0.091 0.000 0.999 20 T CA -0.209 61.824 62.100 -0.112 0.000 0.952 20 T CB 1.090 69.914 68.868 -0.073 0.000 0.938 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 I N 3.463 123.959 120.570 -0.124 0.000 2.436 21 I HA 0.436 4.606 4.170 0.000 0.000 0.289 21 I C 0.312 176.425 176.117 -0.007 0.000 1.010 21 I CA -0.766 60.492 61.300 -0.069 0.000 1.098 21 I CB 2.139 40.061 38.000 -0.131 0.000 1.266 21 I HN 0.661 nan 8.210 nan 0.000 0.434 22 T N 1.971 116.575 114.554 0.083 0.000 2.855 22 T HA 0.627 4.977 4.350 0.000 0.000 0.281 22 T C -0.706 174.136 174.700 0.236 0.000 1.007 22 T CA -0.754 61.434 62.100 0.148 0.000 1.009 22 T CB 1.819 70.745 68.868 0.097 0.000 0.983 22 T HN 0.672 nan 8.240 nan 0.000 0.455 23 c N 2.881 121.670 118.600 0.316 0.000 2.898 23 c HA 0.897 5.467 4.570 0.000 0.000 0.304 23 c C -0.859 173.372 174.090 0.236 0.000 1.237 23 c CA -0.562 55.936 56.329 0.281 0.000 1.529 23 c CB 1.252 43.969 42.510 0.346 0.000 2.021 23 c HN 1.224 nan 8.230 nan 0.000 0.474 24 R N 2.470 123.056 120.500 0.143 0.000 2.668 24 R HA 0.716 5.056 4.340 0.000 0.000 0.272 24 R C -1.095 175.237 176.300 0.054 0.000 1.019 24 R CA -0.206 55.975 56.100 0.136 0.000 0.894 24 R CB 2.036 32.408 30.300 0.120 0.000 1.228 24 R HN 1.012 nan 8.270 nan 0.000 0.460 25 A N 0.694 123.541 122.820 0.045 0.000 2.311 25 A HA 0.346 4.666 4.320 0.000 0.000 0.334 25 A C 0.670 178.245 177.584 -0.015 0.000 1.139 25 A CA -0.333 51.687 52.037 -0.027 0.000 0.830 25 A CB 1.341 20.290 19.000 -0.085 0.000 1.234 25 A HN 0.859 nan 8.150 nan 0.000 0.483 26 S N -0.193 115.482 115.700 -0.041 0.000 2.603 26 S HA 0.126 4.596 4.470 0.000 0.000 0.229 26 S C 0.438 175.015 174.600 -0.039 0.000 0.972 26 S CA 0.812 58.993 58.200 -0.031 0.000 0.935 26 S CB -0.600 62.580 63.200 -0.032 0.000 0.769 26 S HN 1.075 nan 8.310 nan 0.000 0.536 27 Q N -0.625 119.139 119.800 -0.061 0.000 2.721 27 Q HA 0.422 4.762 4.340 0.000 0.000 0.282 27 Q C -1.060 174.887 176.000 -0.088 0.000 0.932 27 Q CA -0.782 54.981 55.803 -0.067 0.000 0.816 27 Q CB 0.511 29.194 28.738 -0.092 0.000 1.506 27 Q HN 0.009 nan 8.270 nan 0.000 0.399 28 S N 0.566 116.233 115.700 -0.055 0.000 2.558 28 S HA 0.175 4.645 4.470 0.000 0.000 0.291 28 S C 0.656 175.148 174.600 -0.180 0.000 1.306 28 S CA 0.560 58.739 58.200 -0.034 0.000 1.056 28 S CB -0.189 63.021 63.200 0.016 0.000 0.836 28 S HN 0.638 nan 8.310 nan 0.000 0.504 29 I N 1.952 122.449 120.570 -0.122 0.000 4.219 29 I HA 0.330 4.500 4.170 0.000 0.000 0.329 29 I C 0.684 176.955 176.117 0.258 0.000 1.427 29 I CA 0.064 61.151 61.300 -0.355 0.000 1.151 29 I CB -0.206 37.531 38.000 -0.438 0.000 1.369 29 I HN 0.727 nan 8.210 nan 0.000 0.521 30 S N 1.718 117.595 115.700 0.295 0.000 4.157 30 S HA -0.427 4.043 4.470 0.000 0.000 0.539 30 S C 1.281 176.165 174.600 0.474 0.000 1.854 30 S CA 2.389 60.807 58.200 0.363 0.000 4.235 30 S CB -1.665 61.763 63.200 0.380 0.000 0.383 30 S HN 0.721 nan 8.310 nan 0.000 0.457 31 S N -1.155 114.822 115.700 0.462 0.000 2.679 31 S HA 0.397 4.867 4.470 0.000 0.000 0.258 31 S C -0.485 174.262 174.600 0.244 0.000 1.068 31 S CA 0.096 58.523 58.200 0.378 0.000 1.115 31 S CB 0.082 63.413 63.200 0.219 0.000 1.078 31 S HN 0.580 nan 8.310 nan 0.000 0.603 32 Y N 2.379 122.783 120.300 0.172 0.000 2.577 32 Y HA 0.377 4.927 4.550 0.000 0.000 0.340 32 Y C -0.121 175.761 175.900 -0.030 0.000 1.238 32 Y CA 0.283 58.440 58.100 0.095 0.000 1.905 32 Y CB -0.553 37.988 38.460 0.134 0.000 1.790 32 Y HN 0.226 nan 8.280 nan 0.000 0.422 33 L N 3.273 124.483 121.223 -0.023 0.000 2.543 33 L HA 0.485 4.825 4.340 0.000 0.000 0.265 33 L C -1.650 175.069 176.870 -0.253 0.000 0.945 33 L CA -0.626 54.057 54.840 -0.262 0.000 0.869 33 L CB 1.351 43.022 42.059 -0.647 0.000 1.294 33 L HN 0.318 nan 8.230 nan 0.000 0.405 34 N N 2.899 121.357 118.700 -0.402 0.000 2.362 34 N HA 0.501 5.241 4.740 0.000 0.000 0.299 34 N C -1.859 173.209 175.510 -0.737 0.000 1.170 34 N CA -0.460 52.334 53.050 -0.426 0.000 0.825 34 N CB 1.432 39.692 38.487 -0.378 0.000 1.299 34 N HN 0.464 nan 8.380 nan 0.000 0.502 35 W N 0.692 121.837 121.300 -0.257 0.000 2.411 35 W HA 0.424 5.084 4.660 0.000 0.000 0.317 35 W C -0.741 175.662 176.519 -0.192 0.000 1.030 35 W CA -0.561 56.722 57.345 -0.102 0.000 1.239 35 W CB 0.743 30.197 29.460 -0.011 0.000 1.304 35 W HN 0.369 nan 8.180 nan 0.000 0.437 36 Y N 1.616 122.137 120.300 0.370 0.000 2.420 36 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 36 Y C 0.281 176.380 175.900 0.331 0.000 1.094 36 Y CA -1.075 57.211 58.100 0.309 0.000 1.126 36 Y CB 1.753 40.400 38.460 0.312 0.000 1.217 36 Y HN 0.298 nan 8.280 nan 0.000 0.462 37 Q N 3.000 122.975 119.800 0.291 0.000 2.333 37 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 37 Q C -1.580 174.422 176.000 0.003 0.000 1.007 37 Q CA -0.815 54.995 55.803 0.011 0.000 0.810 37 Q CB 1.447 30.115 28.738 -0.116 0.000 1.264 37 Q HN 0.767 nan 8.270 nan 0.000 0.452 38 Q N 4.066 123.833 119.800 -0.056 0.000 2.425 38 Q HA 0.258 4.598 4.340 0.000 0.000 0.254 38 Q C -1.048 174.840 176.000 -0.187 0.000 1.032 38 Q CA -0.549 55.228 55.803 -0.042 0.000 0.798 38 Q CB 1.160 29.957 28.738 0.099 0.000 1.210 38 Q HN 0.547 nan 8.270 nan 0.000 0.491 39 K N 3.053 123.345 120.400 -0.180 0.000 2.185 39 K HA 0.461 4.781 4.320 0.000 0.000 0.271 39 K C -2.426 174.073 176.600 -0.169 0.000 1.013 39 K CA -1.943 54.196 56.287 -0.246 0.000 0.943 39 K CB 0.415 32.824 32.500 -0.151 0.000 0.998 39 K HN 0.254 nan 8.250 nan 0.000 0.468 40 P HA -0.125 nan 4.420 nan 0.000 0.257 40 P C 0.411 177.694 177.300 -0.029 0.000 1.153 40 P CA 1.059 64.112 63.100 -0.078 0.000 0.762 40 P CB -0.159 31.552 31.700 0.019 0.000 0.743 41 G N 1.917 110.701 108.800 -0.026 0.000 2.372 41 G HA2 -0.226 3.734 3.960 0.000 0.000 0.297 41 G HA3 -0.226 3.734 3.960 0.000 0.000 0.297 41 G C -0.030 174.858 174.900 -0.021 0.000 1.005 41 G CA 0.248 45.337 45.100 -0.019 0.000 1.173 41 G HN 0.661 nan 8.290 nan 0.000 0.511 42 K N -1.449 118.932 120.400 -0.032 0.000 2.614 42 K HA 0.779 5.099 4.320 0.000 0.000 0.293 42 K C -0.133 176.446 176.600 -0.035 0.000 1.045 42 K CA -0.048 56.223 56.287 -0.027 0.000 0.880 42 K CB 1.178 33.665 32.500 -0.023 0.000 1.552 42 K HN 0.917 nan 8.250 nan 0.000 0.404 43 A N 1.189 123.994 122.820 -0.025 0.000 2.282 43 A HA 0.665 4.985 4.320 0.000 0.000 0.319 43 A C -2.457 175.127 177.584 -0.000 0.000 1.121 43 A CA -1.540 50.479 52.037 -0.030 0.000 0.836 43 A CB 0.307 19.293 19.000 -0.024 0.000 1.146 43 A HN 0.241 nan 8.150 nan 0.000 0.494 44 P HA 0.077 nan 4.420 nan 0.000 0.258 44 P C -0.684 176.752 177.300 0.225 0.000 1.214 44 P CA 0.581 63.735 63.100 0.090 0.000 0.872 44 P CB 0.043 31.671 31.700 -0.121 0.000 0.890 45 K N 2.730 123.261 120.400 0.219 0.000 2.130 45 K HA 0.357 4.677 4.320 0.000 0.000 0.268 45 K C -0.330 176.398 176.600 0.214 0.000 0.983 45 K CA -1.065 55.338 56.287 0.193 0.000 0.893 45 K CB 1.203 33.746 32.500 0.072 0.000 1.066 45 K HN 0.230 nan 8.250 nan 0.000 0.450 46 L N 4.719 126.015 121.223 0.123 0.000 2.265 46 L HA 0.166 4.506 4.340 0.000 0.000 0.288 46 L C 0.403 177.200 176.870 -0.122 0.000 1.058 46 L CA 0.370 55.120 54.840 -0.149 0.000 0.809 46 L CB 0.487 42.424 42.059 -0.203 0.000 1.179 46 L HN 0.713 nan 8.230 nan 0.000 0.429 47 L N 5.168 126.310 121.223 -0.134 0.000 2.200 47 L HA 0.293 4.633 4.340 0.000 0.000 0.200 47 L C 0.119 176.907 176.870 -0.137 0.000 1.072 47 L CA 0.539 55.293 54.840 -0.144 0.000 0.787 47 L CB 0.092 42.045 42.059 -0.176 0.000 0.957 47 L HN 0.469 nan 8.230 nan 0.000 0.459 48 I N -0.887 119.628 120.570 -0.091 0.000 2.610 48 I HA 0.205 4.375 4.170 0.000 0.000 0.289 48 I C -1.137 174.884 176.117 -0.160 0.000 1.163 48 I CA -0.885 60.311 61.300 -0.173 0.000 1.044 48 I CB 2.109 40.138 38.000 0.048 0.000 1.251 48 I HN -0.092 nan 8.210 nan 0.000 0.424 49 Y N 3.880 124.174 120.300 -0.010 0.000 2.545 49 Y HA 0.782 5.332 4.550 0.000 0.000 0.324 49 Y C 0.912 176.806 175.900 -0.011 0.000 1.220 49 Y CA -1.762 56.304 58.100 -0.057 0.000 1.290 49 Y CB 0.326 38.736 38.460 -0.083 0.000 1.355 49 Y HN 0.727 nan 8.280 nan 0.000 0.516 50 A N 0.374 123.334 122.820 0.233 0.000 2.462 50 A HA 0.009 4.330 4.320 0.000 0.000 0.294 50 A C 1.691 179.395 177.584 0.200 0.000 1.461 50 A CA 1.856 53.986 52.037 0.154 0.000 0.765 50 A CB -2.117 16.962 19.000 0.131 0.000 1.071 50 A HN 2.581 nan 8.150 nan 0.000 0.401 51 A N -2.498 120.470 122.820 0.247 0.000 4.625 51 A HA -0.316 4.004 4.320 0.000 0.000 0.257 51 A C 2.176 179.923 177.584 0.271 0.000 0.700 51 A CA 2.884 55.166 52.037 0.409 0.000 1.106 51 A CB -1.971 17.429 19.000 0.667 0.000 1.082 51 A HN 2.443 nan 8.150 nan 0.000 0.700 52 S N -1.846 113.933 115.700 0.132 0.000 2.653 52 S HA 0.350 4.820 4.470 0.000 0.000 0.259 52 S C 0.545 175.118 174.600 -0.044 0.000 1.076 52 S CA 1.173 59.403 58.200 0.050 0.000 1.051 52 S CB -0.027 63.201 63.200 0.047 0.000 0.994 52 S HN 1.598 nan 8.310 nan 0.000 0.552 53 S N 2.306 117.915 115.700 -0.152 0.000 2.541 53 S HA 0.742 5.212 4.470 0.000 0.000 0.283 53 S C -0.768 173.495 174.600 -0.561 0.000 1.196 53 S CA -0.715 57.305 58.200 -0.300 0.000 1.062 53 S CB 1.275 64.391 63.200 -0.141 0.000 1.009 53 S HN 0.225 nan 8.310 nan 0.000 0.502 54 L N 2.653 123.693 121.223 -0.304 0.000 2.334 54 L HA 0.411 4.751 4.340 0.000 0.000 0.277 54 L C 0.430 177.191 176.870 -0.183 0.000 1.075 54 L CA -0.288 54.417 54.840 -0.225 0.000 0.804 54 L CB 0.709 42.722 42.059 -0.076 0.000 1.174 54 L HN 0.565 nan 8.230 nan 0.000 0.438 55 Q N 1.190 120.909 119.800 -0.134 0.000 2.296 55 Q HA 0.145 4.485 4.340 0.000 0.000 0.262 55 Q C 0.201 176.212 176.000 0.018 0.000 0.981 55 Q CA -0.149 55.662 55.803 0.013 0.000 0.905 55 Q CB 1.148 29.904 28.738 0.029 0.000 1.186 55 Q HN 0.672 nan 8.270 nan 0.000 0.399 56 S N 1.242 116.971 115.700 0.048 0.000 2.965 56 S HA 0.189 4.659 4.470 0.000 0.000 0.322 56 S C 0.895 175.511 174.600 0.028 0.000 1.010 56 S CA 0.374 58.596 58.200 0.037 0.000 1.797 56 S CB -0.617 62.609 63.200 0.043 0.000 1.410 56 S HN 0.802 nan 8.310 nan 0.000 0.640 57 G N 1.362 110.173 108.800 0.019 0.000 4.386 57 G HA2 0.003 3.963 3.960 0.000 0.000 0.183 57 G HA3 0.003 3.963 3.960 0.000 0.000 0.183 57 G C -0.030 174.874 174.900 0.008 0.000 1.226 57 G CA -0.102 45.006 45.100 0.014 0.000 0.926 57 G HN 1.273 nan 8.290 nan 0.000 0.306 58 V N 4.798 124.698 119.914 -0.022 0.000 2.539 58 V HA 0.459 4.579 4.120 0.000 0.000 0.300 58 V C -2.008 174.134 176.094 0.081 0.000 1.019 58 V CA -0.813 61.475 62.300 -0.021 0.000 1.160 58 V CB 0.750 32.510 31.823 -0.104 0.000 0.901 58 V HN 0.292 nan 8.190 nan 0.000 0.481 59 P HA 0.238 nan 4.420 nan 0.000 0.279 59 P C 0.633 178.029 177.300 0.159 0.000 1.239 59 P CA -0.095 63.089 63.100 0.140 0.000 0.789 59 P CB 1.131 32.917 31.700 0.144 0.000 0.933 60 S N 2.499 118.246 115.700 0.078 0.000 2.547 60 S HA -0.231 4.239 4.470 0.000 0.000 0.255 60 S C 1.249 175.857 174.600 0.013 0.000 0.977 60 S CA 0.729 58.956 58.200 0.045 0.000 0.960 60 S CB -0.892 62.317 63.200 0.014 0.000 0.746 60 S HN 0.454 nan 8.310 nan 0.000 0.532 61 R N -0.250 120.250 120.500 -0.001 0.000 2.093 61 R HA 0.157 4.497 4.340 0.000 0.000 0.224 61 R C -0.043 176.072 176.300 -0.308 0.000 1.101 61 R CA 0.431 56.426 56.100 -0.175 0.000 0.979 61 R CB -0.453 29.692 30.300 -0.258 0.000 0.877 61 R HN 0.474 nan 8.270 nan 0.000 0.441 62 F N 2.235 122.130 119.950 -0.092 0.000 2.495 62 F HA 0.110 4.637 4.527 0.000 0.000 0.365 62 F C 0.661 176.378 175.800 -0.138 0.000 1.090 62 F CA -0.122 57.793 58.000 -0.141 0.000 1.235 62 F CB 0.909 39.841 39.000 -0.112 0.000 1.119 62 F HN -0.023 nan 8.300 nan 0.000 0.562 63 S N 1.275 116.951 115.700 -0.040 0.000 2.626 63 S HA 0.685 5.155 4.470 0.000 0.000 0.275 63 S C -0.592 173.943 174.600 -0.108 0.000 1.175 63 S CA -0.893 57.271 58.200 -0.061 0.000 0.982 63 S CB 0.930 64.091 63.200 -0.064 0.000 1.093 63 S HN 0.956 nan 8.310 nan 0.000 0.472 64 G N 1.342 110.102 108.800 -0.067 0.000 2.476 64 G HA2 0.681 4.641 3.960 0.000 0.000 0.286 64 G HA3 0.681 4.641 3.960 0.000 0.000 0.286 64 G C -0.332 174.581 174.900 0.021 0.000 1.177 64 G CA -0.393 44.693 45.100 -0.024 0.000 0.870 64 G HN 1.737 nan 8.290 nan 0.000 0.528 65 S N -0.931 114.799 115.700 0.051 0.000 2.533 65 S HA 0.890 5.360 4.470 0.000 0.000 0.271 65 S C -0.257 174.277 174.600 -0.110 0.000 1.143 65 S CA 0.092 58.285 58.200 -0.012 0.000 0.891 65 S CB 1.708 64.879 63.200 -0.048 0.000 1.105 65 S HN 2.542 nan 8.310 nan 0.000 0.468 66 G N 0.424 109.081 108.800 -0.238 0.000 2.355 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.619 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.619 66 G C -0.825 173.661 174.900 -0.690 0.000 1.337 66 G CA -0.174 44.604 45.100 -0.537 0.000 0.993 66 G HN 2.075 nan 8.290 nan 0.000 0.599 67 S N -0.335 114.979 115.700 -0.643 0.000 2.614 67 S HA 0.839 5.309 4.470 0.000 0.000 0.275 67 S C 0.817 175.340 174.600 -0.128 0.000 1.161 67 S CA 1.212 59.225 58.200 -0.311 0.000 0.969 67 S CB 1.110 64.275 63.200 -0.058 0.000 1.059 67 S HN 2.967 nan 8.310 nan 0.000 0.482 68 G N 3.105 112.047 108.800 0.237 0.000 4.240 68 G HA2 -0.144 3.816 3.960 0.000 0.000 0.254 68 G HA3 -0.144 3.816 3.960 0.000 0.000 0.254 68 G C 0.109 175.229 174.900 0.368 0.000 1.712 68 G CA 0.225 45.476 45.100 0.253 0.000 1.374 68 G HN 1.687 nan 8.290 nan 0.000 0.631 69 T N 0.909 115.619 114.554 0.260 0.000 4.003 69 T HA 0.560 4.910 4.350 0.000 0.000 0.239 69 T C -1.340 173.479 174.700 0.199 0.000 0.992 69 T CA 0.246 62.501 62.100 0.258 0.000 1.317 69 T CB 0.975 69.915 68.868 0.120 0.000 0.940 69 T HN 0.453 nan 8.240 nan 0.000 0.593 70 D N 1.025 121.531 120.400 0.177 0.000 2.491 70 D HA 0.345 4.985 4.640 0.000 0.000 0.232 70 D C -1.447 174.780 176.300 -0.123 0.000 1.334 70 D CA -0.113 53.916 54.000 0.049 0.000 0.909 70 D CB 0.426 41.210 40.800 -0.026 0.000 1.513 70 D HN 0.192 nan 8.370 nan 0.000 0.514 71 F N 0.530 120.552 119.950 0.119 0.000 2.540 71 F HA 0.586 5.113 4.527 0.000 0.000 0.317 71 F C 0.710 176.638 175.800 0.214 0.000 1.104 71 F CA -0.362 57.754 58.000 0.192 0.000 0.913 71 F CB 2.257 41.413 39.000 0.260 0.000 1.170 71 F HN -0.155 nan 8.300 nan 0.000 0.450 72 T N 3.399 118.117 114.554 0.274 0.000 2.924 72 T HA 0.718 5.068 4.350 0.000 0.000 0.291 72 T C -1.625 172.956 174.700 -0.199 0.000 1.045 72 T CA -0.700 61.435 62.100 0.058 0.000 1.015 72 T CB 2.172 71.020 68.868 -0.034 0.000 1.103 72 T HN 0.418 nan 8.240 nan 0.000 0.496 73 L N 1.808 122.744 121.223 -0.478 0.000 2.410 73 L HA 0.669 5.009 4.340 0.000 0.000 0.270 73 L C -0.895 175.721 176.870 -0.424 0.000 0.983 73 L CA -0.046 54.370 54.840 -0.706 0.000 0.822 73 L CB 2.076 43.360 42.059 -1.293 0.000 1.285 73 L HN 0.769 nan 8.230 nan 0.000 0.409 74 T N 5.405 119.755 114.554 -0.339 0.000 2.824 74 T HA 0.601 4.951 4.350 0.000 0.000 0.282 74 T C -0.302 174.195 174.700 -0.338 0.000 0.993 74 T CA -0.175 61.757 62.100 -0.280 0.000 0.967 74 T CB 1.237 69.986 68.868 -0.198 0.000 0.960 74 T HN 0.380 nan 8.240 nan 0.000 0.441 75 I N 2.995 123.341 120.570 -0.373 0.000 2.337 75 I HA 0.163 4.333 4.170 0.000 0.000 0.285 75 I C 1.624 177.551 176.117 -0.316 0.000 1.041 75 I CA -0.524 60.489 61.300 -0.478 0.000 1.199 75 I CB 1.304 38.954 38.000 -0.582 0.000 1.370 75 I HN 0.816 nan 8.210 nan 0.000 0.470 76 S N 2.284 117.820 115.700 -0.274 0.000 2.419 76 S HA -0.109 4.361 4.470 0.000 0.000 0.235 76 S C 1.140 175.643 174.600 -0.163 0.000 1.019 76 S CA 0.904 58.994 58.200 -0.184 0.000 0.982 76 S CB -0.111 62.999 63.200 -0.150 0.000 0.789 76 S HN 0.583 nan 8.310 nan 0.000 0.490 77 S N 1.099 116.679 115.700 -0.201 0.000 2.902 77 S HA 0.392 4.862 4.470 0.000 0.000 0.250 77 S C -0.271 174.251 174.600 -0.129 0.000 1.046 77 S CA -0.714 57.400 58.200 -0.144 0.000 1.069 77 S CB 0.134 63.261 63.200 -0.123 0.000 0.967 77 S HN 0.448 nan 8.310 nan 0.000 0.530 78 L N 3.412 124.553 121.223 -0.137 0.000 2.954 78 L HA -0.146 4.194 4.340 0.000 0.000 0.316 78 L C -0.105 176.755 176.870 -0.016 0.000 1.192 78 L CA 1.404 56.199 54.840 -0.075 0.000 0.863 78 L CB 0.226 42.261 42.059 -0.041 0.000 1.198 78 L HN 0.292 nan 8.230 nan 0.000 0.519 79 Q N 6.092 125.911 119.800 0.033 0.000 2.399 79 Q HA 0.407 4.747 4.340 0.000 0.000 0.276 79 Q C -1.873 174.186 176.000 0.099 0.000 1.098 79 Q CA -1.796 54.041 55.803 0.057 0.000 0.827 79 Q CB 1.312 30.088 28.738 0.064 0.000 1.386 79 Q HN 0.359 nan 8.270 nan 0.000 0.443 80 P HA -0.193 nan 4.420 nan 0.000 0.222 80 P C 0.417 177.807 177.300 0.150 0.000 1.142 80 P CA 1.474 64.619 63.100 0.076 0.000 0.788 80 P CB 0.273 31.996 31.700 0.039 0.000 0.767 81 E N -1.841 118.457 120.200 0.163 0.000 2.474 81 E HA 0.051 4.401 4.350 0.000 0.000 0.195 81 E C 0.438 177.178 176.600 0.232 0.000 1.039 81 E CA 0.078 56.589 56.400 0.185 0.000 0.881 81 E CB -0.299 29.484 29.700 0.139 0.000 0.970 81 E HN 0.085 nan 8.360 nan 0.000 0.486 82 D N 0.490 121.058 120.400 0.281 0.000 2.369 82 D HA 0.081 4.721 4.640 0.000 0.000 0.211 82 D C -0.653 175.873 176.300 0.377 0.000 1.077 82 D CA -0.264 53.964 54.000 0.381 0.000 0.842 82 D CB 0.134 41.139 40.800 0.341 0.000 0.947 82 D HN 0.206 nan 8.370 nan 0.000 0.509 83 F N 1.496 121.530 119.950 0.141 0.000 2.506 83 F HA 0.492 5.019 4.527 0.000 0.000 0.371 83 F C 0.093 175.897 175.800 0.007 0.000 1.078 83 F CA -0.343 57.712 58.000 0.092 0.000 1.195 83 F CB 0.173 39.209 39.000 0.061 0.000 1.099 83 F HN -0.027 nan 8.300 nan 0.000 0.548 84 A N 3.686 126.196 122.820 -0.518 0.000 3.269 84 A HA 0.631 4.951 4.320 0.000 0.000 0.296 84 A C -1.059 176.261 177.584 -0.441 0.000 1.061 84 A CA -0.586 51.042 52.037 -0.681 0.000 0.577 84 A CB 0.528 19.135 19.000 -0.655 0.000 1.557 84 A HN 0.591 nan 8.150 nan 0.000 0.712 85 T N 0.909 115.204 114.554 -0.431 0.000 2.890 85 T HA 0.622 4.972 4.350 0.000 0.000 0.295 85 T C -1.583 172.884 174.700 -0.387 0.000 0.993 85 T CA 0.087 62.006 62.100 -0.303 0.000 0.979 85 T CB 0.344 69.083 68.868 -0.216 0.000 0.967 85 T HN 0.394 nan 8.240 nan 0.000 0.441 86 Y N 1.747 121.962 120.300 -0.141 0.000 2.376 86 Y HA 0.636 5.186 4.550 0.000 0.000 0.325 86 Y C -0.245 175.627 175.900 -0.046 0.000 1.199 86 Y CA -0.779 57.354 58.100 0.056 0.000 1.206 86 Y CB 1.099 39.657 38.460 0.164 0.000 1.229 86 Y HN 0.579 nan 8.280 nan 0.000 0.480 87 Y N 0.280 120.941 120.300 0.601 0.000 2.524 87 Y HA 0.524 5.074 4.550 0.000 0.000 0.347 87 Y C -0.611 175.357 175.900 0.114 0.000 1.005 87 Y CA -1.336 57.021 58.100 0.428 0.000 1.025 87 Y CB 1.763 40.518 38.460 0.493 0.000 1.275 87 Y HN 0.741 nan 8.280 nan 0.000 0.460 88 c N 1.460 119.975 118.600 -0.143 0.000 2.382 88 c HA 0.788 5.358 4.570 0.000 0.000 0.327 88 c C -0.605 173.173 174.090 -0.519 0.000 1.250 88 c CA -0.647 55.143 56.329 -0.897 0.000 1.707 88 c CB 0.986 42.774 42.510 -1.204 0.000 2.272 88 c HN 0.894 nan 8.230 nan 0.000 0.506 89 Q N 1.367 120.787 119.800 -0.632 0.000 2.458 89 Q HA 0.616 4.956 4.340 0.000 0.000 0.282 89 Q C -1.427 174.309 176.000 -0.440 0.000 1.106 89 Q CA -0.286 55.111 55.803 -0.678 0.000 0.814 89 Q CB 2.279 30.469 28.738 -0.914 0.000 1.425 89 Q HN 0.919 nan 8.270 nan 0.000 0.437 90 Q N -0.005 119.613 119.800 -0.304 0.000 2.341 90 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 90 Q C -0.677 175.303 176.000 -0.033 0.000 1.013 90 Q CA -0.400 55.309 55.803 -0.155 0.000 0.798 90 Q CB 1.886 30.548 28.738 -0.127 0.000 1.253 90 Q HN 0.403 nan 8.270 nan 0.000 0.457 91 S N 2.742 118.473 115.700 0.053 0.000 2.859 91 S HA 0.096 4.566 4.470 0.000 0.000 0.245 91 S C -0.221 174.497 174.600 0.197 0.000 1.008 91 S CA -0.140 58.136 58.200 0.127 0.000 1.089 91 S CB -0.370 62.920 63.200 0.149 0.000 0.798 91 S HN 0.777 nan 8.310 nan 0.000 0.477 92 Y N 1.339 121.625 120.300 -0.023 0.000 2.472 92 Y HA 0.319 4.869 4.550 0.000 0.000 0.288 92 Y C 0.754 176.547 175.900 -0.178 0.000 1.154 92 Y CA 0.462 58.462 58.100 -0.167 0.000 1.238 92 Y CB 0.346 38.726 38.460 -0.133 0.000 1.287 92 Y HN 0.462 nan 8.280 nan 0.000 0.524 93 S N 0.460 116.287 115.700 0.212 0.000 2.526 93 S HA 0.382 4.852 4.470 0.000 0.000 0.293 93 S C -0.470 174.156 174.600 0.042 0.000 1.092 93 S CA -0.460 57.801 58.200 0.102 0.000 0.980 93 S CB 1.162 64.456 63.200 0.158 0.000 1.048 93 S HN 0.312 nan 8.310 nan 0.000 0.483 94 T N 1.119 115.679 114.554 0.009 0.000 2.867 94 T HA 0.411 4.761 4.350 0.000 0.000 0.297 94 T C -2.440 172.268 174.700 0.014 0.000 0.989 94 T CA -0.879 61.226 62.100 0.009 0.000 1.159 94 T CB -0.405 68.462 68.868 -0.001 0.000 0.928 94 T HN 0.581 nan 8.240 nan 0.000 0.538 95 P HA 0.322 nan 4.420 nan 0.000 0.297 95 P C -0.862 176.452 177.300 0.022 0.000 1.331 95 P CA -0.912 62.199 63.100 0.019 0.000 0.803 95 P CB 0.423 32.134 31.700 0.019 0.000 0.929 96 N N 1.514 120.226 118.700 0.020 0.000 2.276 96 N HA 0.002 4.742 4.740 0.000 0.000 0.279 96 N C 0.089 175.598 175.510 -0.002 0.000 1.379 96 N CA 0.801 53.849 53.050 -0.004 0.000 0.886 96 N CB -0.734 37.749 38.487 -0.006 0.000 1.199 96 N HN 0.352 nan 8.380 nan 0.000 0.493 97 T N 1.220 115.752 114.554 -0.035 0.000 2.922 97 T HA 0.491 4.841 4.350 0.000 0.000 0.285 97 T C 0.157 174.820 174.700 -0.062 0.000 1.005 97 T CA -0.427 61.683 62.100 0.017 0.000 1.061 97 T CB 0.609 69.479 68.868 0.003 0.000 1.007 97 T HN 0.166 nan 8.240 nan 0.000 0.502 98 F N 0.231 120.143 119.950 -0.065 0.000 2.497 98 F HA 0.639 5.166 4.527 0.000 0.000 0.331 98 F C 1.052 176.860 175.800 0.013 0.000 1.060 98 F CA -0.641 57.331 58.000 -0.046 0.000 0.989 98 F CB 1.309 40.245 39.000 -0.105 0.000 1.245 98 F HN 0.735 nan 8.300 nan 0.000 0.486 99 G N 0.381 109.348 108.800 0.279 0.000 2.389 99 G HA2 0.334 4.294 3.960 0.000 0.000 0.317 99 G HA3 0.334 4.294 3.960 0.000 0.000 0.317 99 G C 0.070 175.200 174.900 0.383 0.000 1.137 99 G CA -0.553 44.691 45.100 0.240 0.000 0.870 99 G HN 0.597 nan 8.290 nan 0.000 0.496 100 Q N 0.913 120.862 119.800 0.249 0.000 2.541 100 Q HA 0.130 4.470 4.340 0.000 0.000 0.215 100 Q C 0.817 176.934 176.000 0.196 0.000 0.977 100 Q CA 0.667 56.618 55.803 0.246 0.000 0.934 100 Q CB -0.519 28.302 28.738 0.138 0.000 0.988 100 Q HN 1.714 nan 8.270 nan 0.000 0.521 101 G N 1.002 109.832 108.800 0.051 0.000 3.402 101 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 101 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 101 G C -0.636 174.171 174.900 -0.156 0.000 0.983 101 G CA -0.173 44.677 45.100 -0.418 0.000 0.821 101 G HN 0.192 nan 8.290 nan 0.000 0.500 102 T N 3.243 117.768 114.554 -0.048 0.000 2.727 102 T HA 0.403 4.753 4.350 0.000 0.000 0.295 102 T C 0.731 175.462 174.700 0.053 0.000 0.915 102 T CA -0.006 62.121 62.100 0.046 0.000 1.066 102 T CB 0.592 69.525 68.868 0.109 0.000 0.891 102 T HN 0.597 nan 8.240 nan 0.000 0.516 103 K N 2.940 123.361 120.400 0.034 0.000 2.219 103 K HA 0.357 4.677 4.320 0.000 0.000 0.280 103 K C -0.386 176.287 176.600 0.122 0.000 1.104 103 K CA -0.472 55.843 56.287 0.046 0.000 0.925 103 K CB 0.392 32.909 32.500 0.028 0.000 1.261 103 K HN 0.313 nan 8.250 nan 0.000 0.445 104 V N 3.650 123.681 119.914 0.195 0.000 2.439 104 V HA 0.011 4.131 4.120 0.000 0.000 0.271 104 V C 0.892 177.167 176.094 0.303 0.000 1.040 104 V CA -0.170 62.273 62.300 0.238 0.000 1.002 104 V CB 0.262 32.286 31.823 0.335 0.000 1.000 104 V HN 0.665 nan 8.190 nan 0.000 0.477 105 E N 2.582 122.930 120.200 0.247 0.000 2.849 105 E HA 0.560 4.910 4.350 0.000 0.000 0.257 105 E C -0.421 176.275 176.600 0.161 0.000 1.306 105 E CA -0.485 56.068 56.400 0.255 0.000 1.058 105 E CB 1.833 31.611 29.700 0.130 0.000 1.249 105 E HN 0.494 nan 8.360 nan 0.000 0.638 106 I N 0.000 120.575 120.570 0.009 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 106 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494