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 43c9_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 V N 0.310 120.223 119.914 -0.003 0.000 2.530 2 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 2 V C 0.004 176.098 176.094 -0.000 0.000 1.048 2 V CA -0.560 61.746 62.300 0.011 0.000 0.997 2 V CB 1.168 33.007 31.823 0.026 0.000 0.987 2 V HN 0.471 nan 8.190 nan 0.000 0.477 3 V N 6.694 126.616 119.914 0.013 0.000 2.328 3 V HA 0.375 4.495 4.120 -0.000 0.000 0.278 3 V C 0.148 176.253 176.094 0.018 0.000 1.021 3 V CA -0.545 61.763 62.300 0.014 0.000 0.838 3 V CB 1.381 33.218 31.823 0.023 0.000 0.999 3 V HN 0.727 nan 8.190 nan 0.000 0.447 4 M N 3.994 123.597 119.600 0.006 0.000 2.108 4 M HA 0.380 4.860 4.480 -0.000 0.000 0.354 4 M C 0.042 176.364 176.300 0.037 0.000 1.229 4 M CA 0.113 55.415 55.300 0.003 0.000 1.081 4 M CB 0.776 33.350 32.600 -0.044 0.000 1.606 4 M HN 0.464 nan 8.290 nan 0.000 0.467 5 T N 4.263 118.848 114.554 0.052 0.000 2.779 5 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 5 T C -0.032 174.724 174.700 0.093 0.000 0.987 5 T CA -0.580 61.563 62.100 0.072 0.000 0.966 5 T CB 1.583 70.492 68.868 0.068 0.000 0.933 5 T HN 0.506 nan 8.240 nan 0.000 0.442 6 Q N 1.473 121.340 119.800 0.111 0.000 2.257 6 Q HA 0.709 5.048 4.340 -0.000 0.000 0.262 6 Q C -0.768 175.312 176.000 0.132 0.000 0.997 6 Q CA -0.846 55.044 55.803 0.145 0.000 0.873 6 Q CB 2.124 30.964 28.738 0.171 0.000 1.312 6 Q HN 0.526 nan 8.270 nan 0.000 0.450 7 T N 2.598 117.239 114.554 0.146 0.000 3.105 7 T HA 0.435 4.785 4.350 -0.000 0.000 0.321 7 T C -2.637 172.126 174.700 0.105 0.000 1.135 7 T CA -0.934 61.232 62.100 0.110 0.000 1.053 7 T CB 1.929 70.853 68.868 0.094 0.000 1.133 7 T HN 0.428 nan 8.240 nan 0.000 0.463 8 P HA 0.424 nan 4.420 nan 0.000 0.284 8 P C 0.542 177.884 177.300 0.070 0.000 1.287 8 P CA -0.554 62.587 63.100 0.068 0.000 0.824 8 P CB 1.063 32.794 31.700 0.052 0.000 1.180 9 S N -0.393 115.343 115.700 0.060 0.000 2.387 9 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 9 S C 1.127 175.755 174.600 0.046 0.000 1.035 9 S CA 1.553 59.787 58.200 0.056 0.000 1.014 9 S CB -0.521 62.708 63.200 0.049 0.000 0.836 9 S HN 0.834 nan 8.310 nan 0.000 0.466 10 S N -0.269 115.458 115.700 0.044 0.000 2.611 10 S HA 0.693 5.162 4.470 -0.000 0.000 0.268 10 S C -1.744 172.880 174.600 0.039 0.000 1.156 10 S CA -1.264 56.960 58.200 0.039 0.000 0.817 10 S CB 1.532 64.750 63.200 0.030 0.000 1.122 10 S HN 0.364 nan 8.310 nan 0.000 0.466 11 L N -1.886 119.361 121.223 0.039 0.000 2.582 11 L HA 1.042 5.381 4.340 -0.000 0.000 0.257 11 L C -0.653 176.236 176.870 0.031 0.000 0.974 11 L CA -1.147 53.713 54.840 0.033 0.000 0.851 11 L CB 1.198 43.277 42.059 0.034 0.000 1.424 11 L HN 1.191 nan 8.230 nan 0.000 0.412 12 A N 3.154 125.989 122.820 0.024 0.000 2.288 12 A HA 0.960 5.280 4.320 -0.000 0.000 0.320 12 A C -0.497 177.098 177.584 0.018 0.000 1.217 12 A CA -0.414 51.636 52.037 0.021 0.000 0.840 12 A CB 0.830 19.840 19.000 0.017 0.000 1.179 12 A HN 0.686 nan 8.150 nan 0.000 0.504 13 M N 1.188 120.799 119.600 0.019 0.000 2.550 13 M HA 0.447 4.927 4.480 -0.000 0.000 0.292 13 M C -0.398 175.908 176.300 0.010 0.000 1.221 13 M CA -0.327 54.981 55.300 0.013 0.000 0.873 13 M CB 2.120 34.728 32.600 0.014 0.000 1.727 13 M HN 0.630 nan 8.290 nan 0.000 0.459 14 S N 0.506 116.208 115.700 0.003 0.000 2.651 14 S HA 0.693 5.163 4.470 -0.000 0.000 0.291 14 S C -0.032 174.566 174.600 -0.004 0.000 1.141 14 S CA -0.863 57.337 58.200 0.001 0.000 1.027 14 S CB 1.717 64.916 63.200 -0.002 0.000 1.043 14 S HN 0.469 nan 8.310 nan 0.000 0.530 15 V N 1.695 121.606 119.914 -0.005 0.000 3.032 15 V HA 0.302 4.422 4.120 -0.000 0.000 0.307 15 V C 1.693 177.775 176.094 -0.020 0.000 1.097 15 V CA 1.426 63.719 62.300 -0.012 0.000 1.191 15 V CB -0.167 31.650 31.823 -0.011 0.000 0.964 15 V HN 1.321 nan 8.190 nan 0.000 0.494 16 G N 2.059 110.840 108.800 -0.032 0.000 2.257 16 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 16 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 16 G C 0.318 175.195 174.900 -0.037 0.000 0.984 16 G CA 0.549 45.626 45.100 -0.037 0.000 0.626 16 G HN 0.688 nan 8.290 nan 0.000 0.540 17 Q N -0.082 119.699 119.800 -0.032 0.000 2.316 17 Q HA 0.426 4.766 4.340 -0.000 0.000 0.215 17 Q C 0.248 176.223 176.000 -0.042 0.000 1.020 17 Q CA -0.285 55.500 55.803 -0.030 0.000 0.970 17 Q CB 0.843 29.569 28.738 -0.020 0.000 1.187 17 Q HN 0.348 nan 8.270 nan 0.000 0.546 18 K N 0.957 121.332 120.400 -0.041 0.000 2.234 18 K HA 0.318 4.638 4.320 -0.000 0.000 0.277 18 K C -1.223 175.347 176.600 -0.050 0.000 1.038 18 K CA -0.293 55.963 56.287 -0.052 0.000 0.888 18 K CB 0.879 33.350 32.500 -0.049 0.000 1.091 18 K HN 0.284 nan 8.250 nan 0.000 0.467 19 V N 3.759 123.633 119.914 -0.066 0.000 2.481 19 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 19 V C -0.419 175.621 176.094 -0.091 0.000 1.042 19 V CA -0.301 61.959 62.300 -0.067 0.000 0.928 19 V CB 1.746 33.527 31.823 -0.070 0.000 0.986 19 V HN 0.882 nan 8.190 nan 0.000 0.462 20 T N 6.501 121.013 114.554 -0.071 0.000 2.985 20 T HA 0.546 4.896 4.350 -0.000 0.000 0.315 20 T C -0.508 174.162 174.700 -0.049 0.000 1.001 20 T CA -0.429 61.628 62.100 -0.072 0.000 1.016 20 T CB 0.766 69.611 68.868 -0.038 0.000 0.993 20 T HN 0.665 nan 8.240 nan 0.000 0.454 21 M N 0.867 120.417 119.600 -0.083 0.000 2.326 21 M HA 0.773 5.253 4.480 -0.000 0.000 0.306 21 M C -0.798 175.567 176.300 0.108 0.000 1.054 21 M CA -0.789 54.517 55.300 0.010 0.000 0.922 21 M CB 1.987 34.596 32.600 0.015 0.000 1.632 21 M HN 0.218 nan 8.290 nan 0.000 0.436 22 S N 1.450 117.280 115.700 0.217 0.000 2.745 22 S HA 0.771 5.241 4.470 -0.000 0.000 0.292 22 S C -0.862 174.003 174.600 0.442 0.000 1.133 22 S CA -0.663 57.732 58.200 0.325 0.000 0.998 22 S CB 1.915 65.234 63.200 0.197 0.000 1.087 22 S HN 0.897 nan 8.310 nan 0.000 0.551 23 c N 1.524 120.361 118.600 0.394 0.000 2.871 23 c HA 0.580 5.150 4.570 -0.000 0.000 0.378 23 c C -1.802 172.431 174.090 0.237 0.000 1.052 23 c CA -0.673 55.782 56.329 0.209 0.000 1.250 23 c CB -0.100 42.349 42.510 -0.103 0.000 1.689 23 c HN 0.923 nan 8.230 nan 0.000 0.506 24 K N 3.846 124.345 120.400 0.166 0.000 2.378 24 K HA 0.704 5.024 4.320 -0.000 0.000 0.252 24 K C -0.488 176.189 176.600 0.128 0.000 0.931 24 K CA -0.225 56.166 56.287 0.173 0.000 0.794 24 K CB 2.337 34.911 32.500 0.123 0.000 1.181 24 K HN 0.816 nan 8.250 nan 0.000 0.425 25 S N -0.364 115.429 115.700 0.155 0.000 2.549 25 S HA 0.136 4.606 4.470 -0.000 0.000 0.297 25 S C 0.994 175.645 174.600 0.085 0.000 1.115 25 S CA -0.785 57.478 58.200 0.105 0.000 1.059 25 S CB 1.634 64.905 63.200 0.118 0.000 1.046 25 S HN 0.638 nan 8.310 nan 0.000 0.506 26 S N 1.700 117.438 115.700 0.063 0.000 2.500 26 S HA -0.017 4.452 4.470 -0.000 0.000 0.239 26 S C 0.995 175.630 174.600 0.058 0.000 0.989 26 S CA 0.710 58.942 58.200 0.053 0.000 0.951 26 S CB -0.730 62.496 63.200 0.043 0.000 0.759 26 S HN 1.155 nan 8.310 nan 0.000 0.523 27 S N 0.700 116.443 115.700 0.071 0.000 1.538 27 S HA -0.133 4.337 4.470 -0.000 0.000 0.249 27 S C 0.574 175.207 174.600 0.055 0.000 0.938 27 S CA 0.689 58.926 58.200 0.061 0.000 1.162 27 S CB -1.442 61.803 63.200 0.074 0.000 1.368 27 S HN 0.843 nan 8.310 nan 0.000 0.522 28 N N -0.095 118.644 118.700 0.065 0.000 1.938 28 N HA 0.167 4.907 4.740 -0.000 0.000 0.225 28 N C 0.131 175.650 175.510 0.015 0.000 1.400 28 N CA 0.553 53.622 53.050 0.032 0.000 0.772 28 N CB -0.197 38.309 38.487 0.032 0.000 1.124 28 N HN 0.152 nan 8.380 nan 0.000 0.513 29 Q N -0.377 119.449 119.800 0.043 0.000 2.393 29 Q HA -0.210 4.130 4.340 -0.000 0.000 0.235 29 Q C -0.838 175.177 176.000 0.026 0.000 0.823 29 Q CA 1.222 57.044 55.803 0.031 0.000 1.284 29 Q CB -1.679 27.062 28.738 0.005 0.000 1.669 29 Q HN 0.650 nan 8.270 nan 0.000 0.597 30 K N 0.997 121.417 120.400 0.033 0.000 2.144 30 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 30 K C 0.315 176.997 176.600 0.138 0.000 1.005 30 K CA -0.367 55.898 56.287 -0.037 0.000 0.932 30 K CB 0.685 32.982 32.500 -0.339 0.000 1.021 30 K HN 0.064 nan 8.250 nan 0.000 0.462 31 N N 2.407 121.204 118.700 0.163 0.000 2.425 31 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 31 N C -0.962 174.691 175.510 0.239 0.000 0.991 31 N CA -0.326 52.895 53.050 0.285 0.000 0.931 31 N CB 0.833 39.562 38.487 0.404 0.000 1.130 31 N HN 0.433 nan 8.380 nan 0.000 0.493 32 Y N 2.183 122.616 120.300 0.222 0.000 2.851 32 Y HA 0.195 4.745 4.550 -0.000 0.000 0.369 32 Y C 0.014 175.920 175.900 0.009 0.000 1.226 32 Y CA -0.245 57.973 58.100 0.198 0.000 1.949 32 Y CB -0.155 38.473 38.460 0.281 0.000 2.059 32 Y HN 0.396 nan 8.280 nan 0.000 0.420 33 L N 1.132 122.298 121.223 -0.095 0.000 2.386 33 L HA 0.927 5.267 4.340 -0.000 0.000 0.271 33 L C -0.786 175.924 176.870 -0.267 0.000 0.993 33 L CA -0.650 53.970 54.840 -0.367 0.000 0.819 33 L CB 1.520 42.944 42.059 -1.058 0.000 1.294 33 L HN 0.179 nan 8.230 nan 0.000 0.414 34 A N 3.380 126.049 122.820 -0.252 0.000 2.413 34 A HA 0.843 5.163 4.320 -0.000 0.000 0.307 34 A C -2.080 175.299 177.584 -0.341 0.000 1.087 34 A CA -0.479 51.434 52.037 -0.207 0.000 0.750 34 A CB 0.881 19.823 19.000 -0.097 0.000 1.296 34 A HN 0.711 nan 8.150 nan 0.000 0.423 35 W N -0.116 121.040 121.300 -0.241 0.000 2.736 35 W HA 0.697 5.356 4.660 -0.000 0.000 0.335 35 W C -1.205 175.132 176.519 -0.302 0.000 1.059 35 W CA 0.034 57.328 57.345 -0.085 0.000 1.226 35 W CB 1.553 30.978 29.460 -0.057 0.000 1.416 35 W HN 0.612 nan 8.180 nan 0.000 0.505 36 Y N 0.612 121.163 120.300 0.418 0.000 2.570 36 Y HA 0.430 4.980 4.550 -0.000 0.000 0.345 36 Y C -0.267 175.811 175.900 0.296 0.000 1.014 36 Y CA -1.587 56.697 58.100 0.308 0.000 1.063 36 Y CB 2.050 40.688 38.460 0.297 0.000 1.272 36 Y HN 0.351 nan 8.280 nan 0.000 0.477 37 Q N 1.984 121.967 119.800 0.304 0.000 2.333 37 Q HA 0.471 4.810 4.340 -0.000 0.000 0.267 37 Q C -1.534 174.495 176.000 0.048 0.000 1.012 37 Q CA -0.817 55.021 55.803 0.057 0.000 0.824 37 Q CB 1.797 30.549 28.738 0.023 0.000 1.290 37 Q HN 0.753 nan 8.270 nan 0.000 0.449 38 Q N 3.450 123.208 119.800 -0.071 0.000 2.290 38 Q HA 0.380 4.720 4.340 -0.000 0.000 0.269 38 Q C -1.496 174.466 176.000 -0.063 0.000 1.016 38 Q CA -0.551 55.259 55.803 0.013 0.000 0.754 38 Q CB 1.409 30.245 28.738 0.164 0.000 1.247 38 Q HN 0.567 nan 8.270 nan 0.000 0.451 39 K N 3.476 123.858 120.400 -0.030 0.000 2.139 39 K HA 0.530 4.850 4.320 -0.000 0.000 0.243 39 K C -2.500 174.095 176.600 -0.008 0.000 0.983 39 K CA -2.070 54.200 56.287 -0.029 0.000 0.890 39 K CB 1.023 33.517 32.500 -0.010 0.000 1.090 39 K HN 0.426 nan 8.250 nan 0.000 0.445 40 P HA -0.087 nan 4.420 nan 0.000 0.264 40 P C 0.345 177.646 177.300 0.001 0.000 1.183 40 P CA 0.940 64.040 63.100 -0.001 0.000 0.763 40 P CB 0.288 31.987 31.700 -0.001 0.000 0.807 41 G N 1.182 109.981 108.800 -0.001 0.000 2.187 41 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.261 41 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.261 41 G C 0.008 174.907 174.900 -0.002 0.000 1.000 41 G CA 0.075 45.173 45.100 -0.003 0.000 0.718 41 G HN 0.606 nan 8.290 nan 0.000 0.519 42 Q N -0.383 119.417 119.800 0.001 0.000 2.433 42 Q HA 0.607 4.947 4.340 -0.000 0.000 0.279 42 Q C 0.383 176.384 176.000 0.001 0.000 1.105 42 Q CA -0.228 55.578 55.803 0.004 0.000 0.815 42 Q CB 1.902 30.648 28.738 0.013 0.000 1.403 42 Q HN 0.492 nan 8.270 nan 0.000 0.435 43 S N 0.650 116.351 115.700 0.001 0.000 2.614 43 S HA 0.484 4.954 4.470 -0.000 0.000 0.265 43 S C -2.441 172.172 174.600 0.022 0.000 1.303 43 S CA -1.096 57.098 58.200 -0.010 0.000 1.000 43 S CB 0.405 63.598 63.200 -0.012 0.000 0.935 43 S HN 0.275 nan 8.310 nan 0.000 0.551 44 P HA 0.311 nan 4.420 nan 0.000 0.274 44 P C -0.951 176.449 177.300 0.168 0.000 1.231 44 P CA -0.606 62.559 63.100 0.108 0.000 0.790 44 P CB 0.395 32.139 31.700 0.072 0.000 0.951 45 K N 1.709 122.245 120.400 0.226 0.000 2.324 45 K HA 0.535 4.855 4.320 -0.000 0.000 0.253 45 K C -0.880 175.869 176.600 0.248 0.000 0.932 45 K CA -1.204 55.206 56.287 0.205 0.000 0.799 45 K CB 1.258 33.823 32.500 0.107 0.000 1.154 45 K HN 0.142 nan 8.250 nan 0.000 0.425 46 L N 3.724 125.051 121.223 0.173 0.000 2.499 46 L HA 0.020 4.359 4.340 -0.000 0.000 0.273 46 L C 0.333 177.153 176.870 -0.083 0.000 1.195 46 L CA 0.359 55.136 54.840 -0.104 0.000 0.882 46 L CB 0.077 42.056 42.059 -0.132 0.000 1.133 46 L HN 0.881 nan 8.230 nan 0.000 0.483 47 L N 4.400 125.538 121.223 -0.142 0.000 2.347 47 L HA 0.294 4.634 4.340 -0.000 0.000 0.196 47 L C -0.113 176.730 176.870 -0.045 0.000 1.072 47 L CA 0.203 54.977 54.840 -0.109 0.000 0.817 47 L CB 0.338 42.293 42.059 -0.173 0.000 1.029 47 L HN 0.403 nan 8.230 nan 0.000 0.478 48 V N -0.958 118.955 119.914 -0.001 0.000 2.971 48 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 48 V C -1.561 174.578 176.094 0.075 0.000 1.130 48 V CA -0.740 61.590 62.300 0.049 0.000 0.964 48 V CB 2.228 34.110 31.823 0.097 0.000 1.029 48 V HN 0.226 nan 8.190 nan 0.000 0.427 49 Y N 0.850 121.059 120.300 -0.151 0.000 2.553 49 Y HA 0.841 5.390 4.550 -0.000 0.000 0.347 49 Y C -0.575 175.161 175.900 -0.273 0.000 1.019 49 Y CA -2.500 55.381 58.100 -0.365 0.000 1.032 49 Y CB 0.935 39.035 38.460 -0.601 0.000 1.284 49 Y HN 0.417 nan 8.280 nan 0.000 0.466 50 F N 1.007 120.945 119.950 -0.020 0.000 3.071 50 F HA -0.128 4.399 4.527 -0.000 0.000 0.295 50 F C 1.340 177.125 175.800 -0.025 0.000 0.919 50 F CA 0.975 58.908 58.000 -0.111 0.000 1.050 50 F CB -1.797 37.105 39.000 -0.164 0.000 1.040 50 F HN 1.351 nan 8.300 nan 0.000 0.692 51 A N -1.811 121.098 122.820 0.148 0.000 4.488 51 A HA -0.398 3.922 4.320 -0.000 0.000 0.251 51 A C 1.919 179.652 177.584 0.249 0.000 0.621 51 A CA 3.380 55.585 52.037 0.280 0.000 1.120 51 A CB -1.884 17.411 19.000 0.491 0.000 1.151 51 A HN 1.792 nan 8.150 nan 0.000 0.664 52 S N -3.733 112.037 115.700 0.117 0.000 2.769 52 S HA 0.254 4.724 4.470 -0.000 0.000 0.258 52 S C 0.544 175.105 174.600 -0.064 0.000 1.080 52 S CA 0.985 59.209 58.200 0.040 0.000 0.943 52 S CB -0.415 62.808 63.200 0.039 0.000 0.893 52 S HN 0.936 nan 8.310 nan 0.000 0.490 53 T N 4.219 118.667 114.554 -0.177 0.000 2.736 53 T HA 0.177 4.527 4.350 -0.000 0.000 0.275 53 T C 0.166 174.646 174.700 -0.366 0.000 0.962 53 T CA 0.245 62.128 62.100 -0.362 0.000 1.214 53 T CB -0.176 68.254 68.868 -0.729 0.000 0.904 53 T HN 0.291 nan 8.240 nan 0.000 0.529 54 R N 2.134 122.541 120.500 -0.154 0.000 2.679 54 R HA 0.168 4.508 4.340 -0.000 0.000 0.268 54 R C 0.672 176.976 176.300 0.008 0.000 1.044 54 R CA -0.347 55.724 56.100 -0.048 0.000 1.105 54 R CB 0.458 30.765 30.300 0.012 0.000 0.989 54 R HN 0.603 nan 8.270 nan 0.000 0.447 55 E N 0.787 121.043 120.200 0.092 0.000 2.318 55 E HA 0.099 4.449 4.350 -0.000 0.000 0.265 55 E C -0.860 175.807 176.600 0.111 0.000 1.069 55 E CA -0.332 56.175 56.400 0.178 0.000 0.893 55 E CB 0.984 30.767 29.700 0.138 0.000 1.076 55 E HN 0.420 nan 8.360 nan 0.000 0.414 56 S N 1.793 117.558 115.700 0.107 0.000 2.563 56 S HA 0.321 4.791 4.470 -0.000 0.000 0.294 56 S C 1.098 175.740 174.600 0.070 0.000 1.279 56 S CA 0.633 58.879 58.200 0.077 0.000 1.069 56 S CB 0.023 63.262 63.200 0.065 0.000 0.828 56 S HN 0.954 nan 8.310 nan 0.000 0.497 57 G N 1.693 110.533 108.800 0.067 0.000 2.267 57 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 57 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 57 G C 0.194 175.154 174.900 0.099 0.000 0.998 57 G CA 0.011 45.154 45.100 0.072 0.000 0.620 57 G HN 0.811 nan 8.290 nan 0.000 0.529 58 V N 3.085 123.066 119.914 0.111 0.000 2.450 58 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 58 V C -1.156 175.071 176.094 0.223 0.000 1.019 58 V CA -0.677 61.731 62.300 0.179 0.000 1.062 58 V CB 0.690 32.589 31.823 0.126 0.000 0.979 58 V HN 0.194 nan 8.190 nan 0.000 0.477 59 P HA 0.054 nan 4.420 nan 0.000 0.265 59 P C 0.406 177.737 177.300 0.051 0.000 1.193 59 P CA -0.027 63.136 63.100 0.104 0.000 0.765 59 P CB 0.446 32.143 31.700 -0.005 0.000 0.823 60 D N 2.393 122.783 120.400 -0.018 0.000 2.384 60 D HA -0.128 4.512 4.640 -0.000 0.000 0.222 60 D C 1.641 177.877 176.300 -0.108 0.000 0.976 60 D CA 0.736 54.715 54.000 -0.034 0.000 0.915 60 D CB -0.085 40.696 40.800 -0.031 0.000 0.896 60 D HN 0.530 nan 8.370 nan 0.000 0.523 61 R N -0.117 120.232 120.500 -0.251 0.000 2.280 61 R HA -0.034 4.306 4.340 -0.000 0.000 0.207 61 R C 0.181 176.287 176.300 -0.324 0.000 1.043 61 R CA 0.289 56.199 56.100 -0.318 0.000 1.006 61 R CB -0.438 29.602 30.300 -0.434 0.000 0.885 61 R HN -0.050 nan 8.270 nan 0.000 0.467 62 F N 2.028 121.917 119.950 -0.101 0.000 2.413 62 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 62 F C -0.024 175.683 175.800 -0.156 0.000 1.122 62 F CA -1.293 56.616 58.000 -0.151 0.000 1.160 62 F CB 0.658 39.583 39.000 -0.125 0.000 1.146 62 F HN -0.134 nan 8.300 nan 0.000 0.514 63 I N 2.793 123.349 120.570 -0.023 0.000 2.382 63 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 63 I C 0.527 176.562 176.117 -0.136 0.000 1.002 63 I CA -0.325 60.935 61.300 -0.068 0.000 1.135 63 I CB 1.626 39.585 38.000 -0.068 0.000 1.288 63 I HN 0.629 nan 8.210 nan 0.000 0.448 64 G N 4.327 113.071 108.800 -0.092 0.000 2.327 64 G HA2 0.574 4.534 3.960 -0.000 0.000 0.302 64 G HA3 0.574 4.534 3.960 -0.000 0.000 0.302 64 G C -0.447 174.486 174.900 0.055 0.000 1.113 64 G CA -0.178 44.888 45.100 -0.058 0.000 0.921 64 G HN 0.531 nan 8.290 nan 0.000 0.425 65 S N -0.100 115.657 115.700 0.095 0.000 2.689 65 S HA 0.978 5.448 4.470 -0.000 0.000 0.306 65 S C 0.313 175.052 174.600 0.232 0.000 1.104 65 S CA 0.030 58.295 58.200 0.108 0.000 0.973 65 S CB 2.021 65.244 63.200 0.039 0.000 1.121 65 S HN 1.804 nan 8.310 nan 0.000 0.523 66 G N 0.370 109.226 108.800 0.093 0.000 2.334 66 G HA2 0.415 4.375 3.960 -0.000 0.000 0.566 66 G HA3 0.415 4.375 3.960 -0.000 0.000 0.566 66 G C -1.124 173.587 174.900 -0.315 0.000 1.413 66 G CA -0.299 44.721 45.100 -0.134 0.000 0.993 66 G HN 1.633 nan 8.290 nan 0.000 0.642 67 S N -1.101 114.096 115.700 -0.838 0.000 2.608 67 S HA 0.821 5.291 4.470 -0.000 0.000 0.285 67 S C 1.027 175.299 174.600 -0.547 0.000 1.108 67 S CA 0.658 58.565 58.200 -0.488 0.000 0.858 67 S CB 1.166 64.248 63.200 -0.197 0.000 1.077 67 S HN 3.009 nan 8.310 nan 0.000 0.450 68 G N 2.268 110.935 108.800 -0.222 0.000 3.581 68 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.336 68 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.336 68 G C 0.974 175.849 174.900 -0.042 0.000 1.259 68 G CA 1.957 46.987 45.100 -0.116 0.000 1.001 68 G HN 2.292 nan 8.290 nan 0.000 0.662 69 T N -2.766 111.723 114.554 -0.109 0.000 2.958 69 T HA 0.370 4.719 4.350 -0.000 0.000 0.256 69 T C 0.064 174.794 174.700 0.049 0.000 0.983 69 T CA 1.007 63.142 62.100 0.059 0.000 0.924 69 T CB 0.669 69.563 68.868 0.043 0.000 1.136 69 T HN 0.496 nan 8.240 nan 0.000 0.506 70 D N 1.521 121.798 120.400 -0.204 0.000 2.453 70 D HA 0.502 5.142 4.640 -0.000 0.000 0.238 70 D C -1.118 175.036 176.300 -0.242 0.000 1.088 70 D CA -0.345 53.602 54.000 -0.088 0.000 0.854 70 D CB 1.207 41.978 40.800 -0.049 0.000 1.076 70 D HN 0.211 nan 8.370 nan 0.000 0.533 71 F N 0.300 120.330 119.950 0.134 0.000 2.518 71 F HA 0.570 5.097 4.527 -0.000 0.000 0.338 71 F C 0.862 176.854 175.800 0.319 0.000 1.065 71 F CA -0.535 57.604 58.000 0.232 0.000 1.012 71 F CB 1.703 40.871 39.000 0.281 0.000 1.297 71 F HN -0.074 nan 8.300 nan 0.000 0.489 72 T N 2.236 117.124 114.554 0.556 0.000 3.395 72 T HA 0.351 4.701 4.350 -0.000 0.000 0.330 72 T C -1.687 172.911 174.700 -0.170 0.000 1.076 72 T CA -0.423 61.814 62.100 0.228 0.000 1.070 72 T CB 1.384 70.302 68.868 0.083 0.000 1.119 72 T HN 0.398 nan 8.240 nan 0.000 0.462 73 L N 3.479 124.240 121.223 -0.769 0.000 2.307 73 L HA 0.820 5.160 4.340 -0.000 0.000 0.282 73 L C -0.369 176.178 176.870 -0.538 0.000 1.051 73 L CA 0.489 54.653 54.840 -1.126 0.000 0.804 73 L CB 1.052 41.969 42.059 -1.904 0.000 1.197 73 L HN 0.736 nan 8.230 nan 0.000 0.431 74 T N 5.984 120.320 114.554 -0.364 0.000 2.912 74 T HA 0.632 4.982 4.350 -0.000 0.000 0.299 74 T C -0.601 174.004 174.700 -0.159 0.000 1.052 74 T CA -0.262 61.709 62.100 -0.216 0.000 0.996 74 T CB 1.321 70.101 68.868 -0.146 0.000 1.070 74 T HN 0.426 nan 8.240 nan 0.000 0.465 75 I N 2.441 122.922 120.570 -0.148 0.000 2.439 75 I HA 0.235 4.405 4.170 -0.000 0.000 0.283 75 I C 1.443 177.466 176.117 -0.155 0.000 1.023 75 I CA -0.755 60.444 61.300 -0.168 0.000 1.100 75 I CB 1.923 39.832 38.000 -0.151 0.000 1.238 75 I HN 0.787 nan 8.210 nan 0.000 0.445 76 S N 4.138 119.740 115.700 -0.163 0.000 2.436 76 S HA -0.118 4.352 4.470 -0.000 0.000 0.215 76 S C 0.951 175.481 174.600 -0.116 0.000 1.047 76 S CA 0.964 59.090 58.200 -0.124 0.000 1.086 76 S CB -0.464 62.666 63.200 -0.116 0.000 1.072 76 S HN 0.700 nan 8.310 nan 0.000 0.411 77 S N 1.916 117.536 115.700 -0.133 0.000 2.423 77 S HA 0.606 5.076 4.470 -0.000 0.000 0.317 77 S C -0.483 174.038 174.600 -0.131 0.000 1.065 77 S CA -1.016 57.119 58.200 -0.109 0.000 1.111 77 S CB 0.959 64.105 63.200 -0.091 0.000 0.968 77 S HN 0.339 nan 8.310 nan 0.000 0.474 78 V N 4.696 124.552 119.914 -0.098 0.000 2.521 78 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 78 V C 0.556 176.616 176.094 -0.056 0.000 1.034 78 V CA 0.068 62.320 62.300 -0.079 0.000 1.045 78 V CB 0.206 32.008 31.823 -0.035 0.000 0.974 78 V HN 0.900 nan 8.190 nan 0.000 0.480 79 Q N 2.670 122.439 119.800 -0.052 0.000 2.286 79 Q HA 0.646 4.986 4.340 -0.000 0.000 0.250 79 Q C 1.352 177.360 176.000 0.013 0.000 1.021 79 Q CA -0.280 55.508 55.803 -0.025 0.000 0.930 79 Q CB 1.366 30.081 28.738 -0.039 0.000 1.266 79 Q HN 0.716 nan 8.270 nan 0.000 0.491 80 A N 0.778 123.608 122.820 0.017 0.000 1.835 80 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 80 A C 1.792 179.405 177.584 0.047 0.000 1.199 80 A CA 2.131 54.185 52.037 0.028 0.000 0.615 80 A CB -0.977 18.035 19.000 0.020 0.000 0.838 80 A HN 0.888 nan 8.150 nan 0.000 0.444 81 E N -0.072 120.161 120.200 0.054 0.000 2.187 81 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 81 E C 0.775 177.441 176.600 0.109 0.000 1.004 81 E CA 1.411 57.855 56.400 0.072 0.000 0.813 81 E CB -0.768 28.979 29.700 0.078 0.000 0.736 81 E HN 0.516 nan 8.360 nan 0.000 0.468 82 D N 1.218 121.707 120.400 0.149 0.000 2.354 82 D HA -0.149 4.491 4.640 -0.000 0.000 0.216 82 D C 0.626 177.054 176.300 0.213 0.000 0.970 82 D CA 0.729 54.881 54.000 0.254 0.000 0.905 82 D CB -0.354 40.600 40.800 0.255 0.000 0.903 82 D HN 0.362 nan 8.370 nan 0.000 0.508 83 Q N 0.342 120.210 119.800 0.113 0.000 2.337 83 Q HA 0.303 4.642 4.340 -0.000 0.000 0.255 83 Q C -0.594 175.408 176.000 0.003 0.000 1.205 83 Q CA -0.223 55.621 55.803 0.069 0.000 0.902 83 Q CB 0.072 28.835 28.738 0.043 0.000 1.433 83 Q HN 0.153 nan 8.270 nan 0.000 0.471 84 A N 3.926 126.705 122.820 -0.068 0.000 2.588 84 A HA 0.490 4.810 4.320 -0.000 0.000 0.309 84 A C -1.617 175.733 177.584 -0.391 0.000 1.173 84 A CA -0.838 51.056 52.037 -0.237 0.000 0.631 84 A CB 1.140 19.942 19.000 -0.330 0.000 1.364 84 A HN 0.630 nan 8.150 nan 0.000 0.526 85 D N -0.315 119.786 120.400 -0.498 0.000 2.185 85 D HA 0.648 5.288 4.640 -0.000 0.000 0.247 85 D C -1.769 174.014 176.300 -0.862 0.000 1.027 85 D CA 0.592 54.258 54.000 -0.557 0.000 0.861 85 D CB 1.080 41.646 40.800 -0.391 0.000 1.202 85 D HN 0.295 nan 8.370 nan 0.000 0.453 86 Y N 1.491 121.541 120.300 -0.418 0.000 2.350 86 Y HA 0.445 4.994 4.550 -0.000 0.000 0.338 86 Y C -0.464 175.252 175.900 -0.307 0.000 0.961 86 Y CA -0.761 57.226 58.100 -0.189 0.000 1.100 86 Y CB 1.029 39.502 38.460 0.021 0.000 1.179 86 Y HN 0.161 nan 8.280 nan 0.000 0.454 87 F N 1.854 122.064 119.950 0.435 0.000 2.579 87 F HA 0.704 5.231 4.527 -0.000 0.000 0.324 87 F C -0.228 175.764 175.800 0.319 0.000 1.058 87 F CA -1.410 56.784 58.000 0.323 0.000 0.944 87 F CB 1.556 40.693 39.000 0.228 0.000 1.245 87 F HN 0.532 nan 8.300 nan 0.000 0.477 88 c N 1.151 119.902 118.600 0.253 0.000 2.498 88 c HA 0.817 5.387 4.570 -0.000 0.000 0.316 88 c C -0.906 173.125 174.090 -0.097 0.000 1.209 88 c CA -0.578 55.633 56.329 -0.197 0.000 1.518 88 c CB 1.157 43.133 42.510 -0.889 0.000 2.147 88 c HN 0.918 nan 8.230 nan 0.000 0.483 89 Q N 1.851 121.557 119.800 -0.158 0.000 2.394 89 Q HA 0.599 4.939 4.340 -0.000 0.000 0.273 89 Q C -1.139 174.589 176.000 -0.452 0.000 1.089 89 Q CA -0.186 55.325 55.803 -0.486 0.000 0.812 89 Q CB 2.230 30.459 28.738 -0.849 0.000 1.353 89 Q HN 0.924 nan 8.270 nan 0.000 0.438 90 Q N 1.688 121.185 119.800 -0.504 0.000 2.245 90 Q HA 0.338 4.677 4.340 -0.000 0.000 0.256 90 Q C -0.611 175.131 176.000 -0.432 0.000 0.942 90 Q CA -0.232 55.379 55.803 -0.320 0.000 0.896 90 Q CB 1.302 29.937 28.738 -0.172 0.000 1.272 90 Q HN 0.634 nan 8.270 nan 0.000 0.442 91 H N 1.603 120.699 119.070 0.043 0.000 2.581 91 H HA 0.064 4.619 4.556 -0.000 0.000 0.275 91 H C -0.233 175.174 175.328 0.132 0.000 1.126 91 H CA -0.075 56.034 56.048 0.101 0.000 1.097 91 H CB 0.496 30.363 29.762 0.174 0.000 1.626 91 H HN 0.804 nan 8.280 nan 0.000 0.565 92 Y N 2.006 122.327 120.300 0.035 0.000 2.084 92 Y HA -0.010 4.540 4.550 -0.000 0.000 0.279 92 Y C 0.732 176.550 175.900 -0.137 0.000 1.119 92 Y CA 1.234 59.263 58.100 -0.118 0.000 1.101 92 Y CB 0.361 38.812 38.460 -0.016 0.000 0.989 92 Y HN -0.085 nan 8.280 nan 0.000 0.484 93 R N -0.179 120.204 120.500 -0.195 0.000 2.854 93 R HA 0.616 4.956 4.340 -0.000 0.000 0.271 93 R C -0.748 175.464 176.300 -0.147 0.000 0.996 93 R CA -0.503 55.440 56.100 -0.261 0.000 0.961 93 R CB 1.200 31.334 30.300 -0.276 0.000 1.182 93 R HN 0.253 nan 8.270 nan 0.000 0.479 94 A N 2.557 125.298 122.820 -0.132 0.000 2.354 94 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 94 A C -1.996 175.538 177.584 -0.083 0.000 1.109 94 A CA -1.173 50.806 52.037 -0.097 0.000 0.800 94 A CB -0.200 18.753 19.000 -0.078 0.000 1.045 94 A HN 0.356 nan 8.150 nan 0.000 0.489 95 P HA 0.336 nan 4.420 nan 0.000 0.280 95 P C -0.602 176.627 177.300 -0.119 0.000 1.244 95 P CA -0.383 62.673 63.100 -0.075 0.000 0.784 95 P CB 0.571 32.242 31.700 -0.049 0.000 0.913 96 R N 1.461 121.861 120.500 -0.166 0.000 3.641 96 R HA 0.111 4.450 4.340 -0.000 0.000 0.189 96 R C 0.502 176.537 176.300 -0.442 0.000 1.706 96 R CA -0.077 55.831 56.100 -0.319 0.000 1.311 96 R CB -0.994 29.065 30.300 -0.401 0.000 1.330 96 R HN 0.567 nan 8.270 nan 0.000 0.727 97 T N -1.196 113.183 114.554 -0.292 0.000 2.906 97 T HA 0.069 4.419 4.350 -0.000 0.000 0.320 97 T C 0.214 174.678 174.700 -0.395 0.000 1.088 97 T CA -0.057 61.911 62.100 -0.220 0.000 1.120 97 T CB 0.471 69.283 68.868 -0.093 0.000 1.000 97 T HN 0.125 nan 8.240 nan 0.000 0.550 98 F N 0.181 120.050 119.950 -0.135 0.000 2.497 98 F HA 0.661 5.187 4.527 -0.000 0.000 0.331 98 F C 1.205 176.970 175.800 -0.059 0.000 1.060 98 F CA -0.630 57.293 58.000 -0.129 0.000 0.989 98 F CB 1.288 40.171 39.000 -0.195 0.000 1.245 98 F HN 0.955 nan 8.300 nan 0.000 0.486 99 G N -0.456 108.476 108.800 0.220 0.000 2.502 99 G HA2 0.422 4.382 3.960 -0.000 0.000 0.305 99 G HA3 0.422 4.382 3.960 -0.000 0.000 0.305 99 G C 0.791 175.865 174.900 0.289 0.000 1.190 99 G CA -0.376 44.837 45.100 0.190 0.000 0.933 99 G HN 0.903 nan 8.290 nan 0.000 0.503 100 G N -1.225 107.716 108.800 0.236 0.000 2.650 100 G HA2 0.458 4.418 3.960 -0.000 0.000 0.214 100 G HA3 0.458 4.418 3.960 -0.000 0.000 0.214 100 G C 1.036 176.165 174.900 0.383 0.000 1.136 100 G CA 0.970 46.220 45.100 0.251 0.000 0.789 100 G HN 1.961 nan 8.290 nan 0.000 0.536 101 G N -1.748 107.270 108.800 0.363 0.000 2.730 101 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 101 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 101 G C -0.553 174.334 174.900 -0.022 0.000 1.343 101 G CA -0.338 44.761 45.100 -0.002 0.000 0.826 101 G HN 0.685 nan 8.290 nan 0.000 0.582 102 T N 1.995 116.486 114.554 -0.106 0.000 2.879 102 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 102 T C -0.065 174.620 174.700 -0.026 0.000 0.993 102 T CA -0.778 61.332 62.100 0.016 0.000 0.975 102 T CB 1.560 70.504 68.868 0.126 0.000 0.981 102 T HN 0.591 nan 8.240 nan 0.000 0.439 103 K N 2.742 123.139 120.400 -0.006 0.000 2.267 103 K HA 0.337 4.657 4.320 -0.000 0.000 0.282 103 K C -0.718 175.907 176.600 0.042 0.000 1.078 103 K CA -0.831 55.449 56.287 -0.013 0.000 0.903 103 K CB 1.215 33.711 32.500 -0.008 0.000 1.111 103 K HN 0.290 nan 8.250 nan 0.000 0.475 104 L N 4.473 125.738 121.223 0.069 0.000 2.283 104 L HA 0.098 4.438 4.340 -0.000 0.000 0.287 104 L C -0.271 176.638 176.870 0.066 0.000 1.073 104 L CA 0.269 55.178 54.840 0.115 0.000 0.822 104 L CB 0.407 42.616 42.059 0.250 0.000 1.186 104 L HN 0.407 nan 8.230 nan 0.000 0.436 105 E N 6.159 126.390 120.200 0.051 0.000 2.156 105 E HA 0.412 4.762 4.350 -0.000 0.000 0.279 105 E C -0.468 176.153 176.600 0.035 0.000 0.965 105 E CA -0.222 56.200 56.400 0.035 0.000 0.789 105 E CB 1.980 31.696 29.700 0.027 0.000 1.098 105 E HN 0.516 nan 8.360 nan 0.000 0.397 106 I N 1.482 122.071 120.570 0.031 0.000 2.707 106 I HA 0.498 4.668 4.170 -0.000 0.000 0.309 106 I C 0.641 176.768 176.117 0.018 0.000 1.001 106 I CA -0.567 60.749 61.300 0.026 0.000 1.129 106 I CB 1.477 39.495 38.000 0.030 0.000 1.308 106 I HN 0.407 nan 8.210 nan 0.000 0.466 107 K N 0.000 120.408 120.400 0.014 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.293 56.287 0.010 0.000 0.838 107 K CB 0.000 32.505 32.500 0.008 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543