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 2dqj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG 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 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 I N 1.022 121.559 120.570 -0.054 0.000 2.416 2 I HA 0.202 4.373 4.170 0.001 0.000 0.288 2 I C 0.072 176.163 176.117 -0.044 0.000 1.051 2 I CA -0.462 60.814 61.300 -0.040 0.000 1.375 2 I CB 0.828 38.802 38.000 -0.043 0.000 1.407 2 I HN -0.033 nan 8.210 nan 0.000 0.516 3 V N 7.967 127.867 119.914 -0.023 0.000 2.394 3 V HA 0.356 4.477 4.120 0.001 0.000 0.282 3 V C 0.136 176.226 176.094 -0.007 0.000 1.031 3 V CA -0.550 61.742 62.300 -0.014 0.000 0.881 3 V CB 1.503 33.326 31.823 -0.000 0.000 0.982 3 V HN 0.461 nan 8.190 nan 0.000 0.451 4 L N 4.468 125.687 121.223 -0.007 0.000 2.296 4 L HA 0.554 4.895 4.340 0.001 0.000 0.286 4 L C 0.013 176.903 176.870 0.033 0.000 1.023 4 L CA -0.183 54.654 54.840 -0.004 0.000 0.812 4 L CB 1.860 43.889 42.059 -0.050 0.000 1.223 4 L HN 0.572 nan 8.230 nan 0.000 0.421 5 T N 2.734 117.317 114.554 0.048 0.000 2.770 5 T HA 0.377 4.727 4.350 0.001 0.000 0.283 5 T C -0.334 174.419 174.700 0.088 0.000 0.988 5 T CA -0.556 61.583 62.100 0.065 0.000 0.957 5 T CB 1.418 70.320 68.868 0.057 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.443 6 Q N 1.811 121.672 119.800 0.101 0.000 2.235 6 Q HA 0.723 5.064 4.340 0.001 0.000 0.256 6 Q C -0.410 175.656 176.000 0.110 0.000 0.951 6 Q CA -0.823 55.059 55.803 0.132 0.000 0.890 6 Q CB 1.790 30.621 28.738 0.155 0.000 1.279 6 Q HN 0.809 nan 8.270 nan 0.000 0.444 7 S N 0.696 116.466 115.700 0.118 0.000 2.537 7 S HA 0.644 5.115 4.470 0.001 0.000 0.271 7 S C -2.901 171.746 174.600 0.078 0.000 1.148 7 S CA -1.306 56.944 58.200 0.084 0.000 0.868 7 S CB 1.976 65.217 63.200 0.069 0.000 1.115 7 S HN 0.354 nan 8.310 nan 0.000 0.461 8 P HA 0.386 nan 4.420 nan 0.000 0.276 8 P C 0.792 178.120 177.300 0.047 0.000 1.261 8 P CA -0.386 62.740 63.100 0.043 0.000 0.800 8 P CB 0.782 32.500 31.700 0.029 0.000 1.066 9 A N 1.000 123.844 122.820 0.040 0.000 1.969 9 A HA 0.037 4.358 4.320 0.001 0.000 0.218 9 A C 1.108 178.710 177.584 0.031 0.000 1.169 9 A CA 1.866 53.926 52.037 0.038 0.000 0.635 9 A CB -1.161 17.859 19.000 0.033 0.000 0.810 9 A HN 0.745 nan 8.150 nan 0.000 0.445 10 T N -3.330 111.241 114.554 0.029 0.000 2.916 10 T HA 0.620 4.971 4.350 0.001 0.000 0.305 10 T C -1.040 173.677 174.700 0.028 0.000 1.119 10 T CA -0.567 61.550 62.100 0.028 0.000 1.008 10 T CB 1.525 70.405 68.868 0.019 0.000 1.129 10 T HN 0.474 nan 8.240 nan 0.000 0.480 11 L N 1.606 122.850 121.223 0.036 0.000 2.476 11 L HA 0.659 5.000 4.340 0.001 0.000 0.269 11 L C -1.028 175.869 176.870 0.045 0.000 0.965 11 L CA -0.429 54.430 54.840 0.031 0.000 0.845 11 L CB 2.109 44.182 42.059 0.022 0.000 1.259 11 L HN 0.873 nan 8.230 nan 0.000 0.403 12 S N 3.300 119.017 115.700 0.028 0.000 2.489 12 S HA 0.753 5.224 4.470 0.001 0.000 0.291 12 S C -0.830 173.798 174.600 0.047 0.000 1.151 12 S CA -0.462 57.752 58.200 0.024 0.000 1.082 12 S CB 1.952 65.146 63.200 -0.010 0.000 1.019 12 S HN 0.466 nan 8.310 nan 0.000 0.492 13 V N 2.797 122.771 119.914 0.099 0.000 3.147 13 V HA 0.594 4.715 4.120 0.001 0.000 0.306 13 V C -0.854 175.336 176.094 0.159 0.000 1.209 13 V CA -0.483 61.883 62.300 0.111 0.000 1.023 13 V CB 2.620 34.507 31.823 0.108 0.000 1.059 13 V HN 0.850 nan 8.190 nan 0.000 0.435 14 T N 6.430 121.047 114.554 0.104 0.000 2.799 14 T HA 0.469 4.820 4.350 0.001 0.000 0.286 14 T C -2.752 172.015 174.700 0.112 0.000 0.973 14 T CA -0.930 61.236 62.100 0.110 0.000 1.035 14 T CB 1.404 70.303 68.868 0.052 0.000 0.932 14 T HN 0.579 nan 8.240 nan 0.000 0.469 15 P HA 0.138 nan 4.420 nan 0.000 0.263 15 P C 1.076 178.382 177.300 0.010 0.000 1.175 15 P CA 1.160 64.298 63.100 0.064 0.000 0.761 15 P CB 0.255 32.010 31.700 0.091 0.000 0.794 16 G N 1.701 110.479 108.800 -0.037 0.000 2.254 16 G HA2 -0.190 3.770 3.960 0.001 0.000 0.225 16 G HA3 -0.190 3.770 3.960 0.001 0.000 0.225 16 G C 0.331 175.203 174.900 -0.047 0.000 1.003 16 G CA -0.438 44.638 45.100 -0.041 0.000 0.622 16 G HN 0.545 nan 8.290 nan 0.000 0.507 17 N N 0.863 119.539 118.700 -0.039 0.000 2.495 17 N HA 0.630 5.371 4.740 0.001 0.000 0.280 17 N C -0.180 175.286 175.510 -0.074 0.000 1.168 17 N CA 0.178 53.203 53.050 -0.043 0.000 0.978 17 N CB 1.462 39.938 38.487 -0.019 0.000 1.191 17 N HN 0.260 nan 8.380 nan 0.000 0.497 18 S N -0.144 115.508 115.700 -0.079 0.000 2.651 18 S HA 0.692 5.163 4.470 0.001 0.000 0.291 18 S C 0.020 174.559 174.600 -0.102 0.000 1.141 18 S CA -0.768 57.366 58.200 -0.110 0.000 1.027 18 S CB 1.456 64.592 63.200 -0.106 0.000 1.043 18 S HN 0.416 nan 8.310 nan 0.000 0.530 19 V N -0.954 118.879 119.914 -0.135 0.000 3.159 19 V HA 0.922 5.043 4.120 0.001 0.000 0.308 19 V C -0.764 175.237 176.094 -0.154 0.000 1.190 19 V CA -0.667 61.558 62.300 -0.125 0.000 1.037 19 V CB 1.929 33.676 31.823 -0.126 0.000 1.060 19 V HN 0.698 nan 8.190 nan 0.000 0.437 20 S N 2.172 117.793 115.700 -0.131 0.000 2.571 20 S HA 0.799 5.270 4.470 0.001 0.000 0.284 20 S C -0.877 173.647 174.600 -0.126 0.000 1.128 20 S CA -0.619 57.496 58.200 -0.142 0.000 0.970 20 S CB 1.367 64.513 63.200 -0.091 0.000 1.039 20 S HN 0.770 nan 8.310 nan 0.000 0.485 21 L N 2.078 123.192 121.223 -0.181 0.000 2.329 21 L HA 0.661 5.002 4.340 0.001 0.000 0.279 21 L C 0.186 177.090 176.870 0.057 0.000 1.014 21 L CA -0.658 54.126 54.840 -0.093 0.000 0.814 21 L CB 1.900 43.850 42.059 -0.182 0.000 1.257 21 L HN 0.577 nan 8.230 nan 0.000 0.424 22 S N 1.510 117.316 115.700 0.176 0.000 2.565 22 S HA 0.588 5.059 4.470 0.001 0.000 0.290 22 S C -0.887 173.937 174.600 0.373 0.000 1.150 22 S CA -0.440 57.919 58.200 0.265 0.000 1.058 22 S CB 1.402 64.692 63.200 0.151 0.000 1.032 22 S HN 0.750 nan 8.310 nan 0.000 0.510 23 c N 6.161 124.992 118.600 0.384 0.000 2.599 23 c HA 0.732 5.303 4.570 0.001 0.000 0.354 23 c C -0.857 173.380 174.090 0.246 0.000 1.092 23 c CA -0.668 55.806 56.329 0.242 0.000 1.280 23 c CB 0.049 42.576 42.510 0.028 0.000 1.829 23 c HN 1.100 nan 8.230 nan 0.000 0.454 24 R N 4.748 125.347 120.500 0.165 0.000 2.637 24 R HA 0.888 5.229 4.340 0.001 0.000 0.291 24 R C -0.587 175.785 176.300 0.119 0.000 0.963 24 R CA -0.330 55.868 56.100 0.163 0.000 0.901 24 R CB 1.620 31.983 30.300 0.105 0.000 1.160 24 R HN 0.790 nan 8.270 nan 0.000 0.457 25 A N 1.532 124.439 122.820 0.145 0.000 2.303 25 A HA 0.336 4.657 4.320 0.001 0.000 0.317 25 A C 0.907 178.527 177.584 0.061 0.000 1.149 25 A CA -0.511 51.576 52.037 0.084 0.000 0.822 25 A CB 1.264 20.328 19.000 0.105 0.000 1.131 25 A HN 0.981 nan 8.150 nan 0.000 0.493 26 S N 0.490 116.210 115.700 0.033 0.000 2.474 26 S HA 0.003 4.474 4.470 0.001 0.000 0.235 26 S C 0.560 175.176 174.600 0.027 0.000 0.997 26 S CA 1.054 59.269 58.200 0.026 0.000 0.949 26 S CB -0.533 62.675 63.200 0.013 0.000 0.766 26 S HN 0.931 nan 8.310 nan 0.000 0.517 27 Q N -0.447 119.373 119.800 0.034 0.000 2.534 27 Q HA 0.589 4.930 4.340 0.001 0.000 0.290 27 Q C -1.020 175.012 176.000 0.054 0.000 0.991 27 Q CA -0.905 54.919 55.803 0.035 0.000 0.783 27 Q CB 1.057 29.811 28.738 0.026 0.000 1.470 27 Q HN -0.020 nan 8.270 nan 0.000 0.406 28 S N 0.591 116.323 115.700 0.053 0.000 2.549 28 S HA 0.210 4.680 4.470 0.001 0.000 0.286 28 S C 0.568 175.219 174.600 0.085 0.000 1.314 28 S CA -0.190 58.054 58.200 0.074 0.000 1.062 28 S CB -0.158 63.074 63.200 0.053 0.000 0.865 28 S HN 0.604 nan 8.310 nan 0.000 0.498 29 I N 2.134 122.784 120.570 0.132 0.000 3.817 29 I HA 0.491 4.662 4.170 0.001 0.000 0.325 29 I C 0.988 177.183 176.117 0.129 0.000 1.550 29 I CA -0.310 61.046 61.300 0.093 0.000 1.100 29 I CB -0.444 37.562 38.000 0.010 0.000 1.216 29 I HN 0.842 nan 8.210 nan 0.000 0.481 30 G N 4.087 112.982 108.800 0.159 0.000 2.602 30 G HA2 -0.439 3.522 3.960 0.001 0.000 0.310 30 G HA3 -0.439 3.522 3.960 0.001 0.000 0.310 30 G C 0.540 175.593 174.900 0.254 0.000 1.183 30 G CA 0.986 46.179 45.100 0.155 0.000 0.979 30 G HN 0.760 nan 8.290 nan 0.000 0.545 31 N N 1.299 120.124 118.700 0.207 0.000 2.200 31 N HA 0.088 4.829 4.740 0.001 0.000 0.224 31 N C 0.247 175.846 175.510 0.149 0.000 1.179 31 N CA 0.276 53.481 53.050 0.259 0.000 0.877 31 N CB -0.190 38.426 38.487 0.214 0.000 1.072 31 N HN 0.477 nan 8.380 nan 0.000 0.519 32 N N 1.447 120.168 118.700 0.035 0.000 3.243 32 N HA 0.054 4.795 4.740 0.001 0.000 0.310 32 N C -0.922 174.175 175.510 -0.689 0.000 1.313 32 N CA 0.043 53.002 53.050 -0.152 0.000 1.204 32 N CB 0.508 39.000 38.487 0.009 0.000 1.483 32 N HN 0.296 nan 8.380 nan 0.000 0.553 33 L N 1.910 122.561 121.223 -0.954 0.000 2.409 33 L HA 0.388 4.729 4.340 0.001 0.000 0.272 33 L C -1.015 175.178 176.870 -1.128 0.000 0.980 33 L CA -0.405 53.725 54.840 -1.184 0.000 0.826 33 L CB 1.474 42.575 42.059 -1.595 0.000 1.268 33 L HN 0.283 nan 8.230 nan 0.000 0.407 34 H N 2.894 121.635 119.070 -0.548 0.000 2.621 34 H HA 0.376 4.933 4.556 0.001 0.000 0.360 34 H C -1.483 173.600 175.328 -0.408 0.000 1.163 34 H CA -0.440 55.364 56.048 -0.406 0.000 1.194 34 H CB 1.465 31.000 29.762 -0.379 0.000 1.649 34 H HN 0.571 nan 8.280 nan 0.000 0.532 35 W N 1.291 122.551 121.300 -0.068 0.000 2.587 35 W HA 0.419 5.079 4.660 0.001 0.000 0.324 35 W C -0.876 175.562 176.519 -0.135 0.000 1.040 35 W CA -0.515 56.835 57.345 0.009 0.000 1.222 35 W CB 1.075 30.558 29.460 0.038 0.000 1.381 35 W HN 0.409 nan 8.180 nan 0.000 0.483 36 Y N 1.372 121.906 120.300 0.390 0.000 2.485 36 Y HA 0.364 4.915 4.550 0.001 0.000 0.345 36 Y C 0.042 176.041 175.900 0.164 0.000 0.998 36 Y CA -1.197 57.049 58.100 0.243 0.000 1.059 36 Y CB 2.256 40.870 38.460 0.257 0.000 1.234 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.659 122.533 119.800 0.123 0.000 2.309 37 Q HA 0.472 4.813 4.340 0.001 0.000 0.264 37 Q C -1.631 174.331 176.000 -0.063 0.000 1.008 37 Q CA -0.876 54.779 55.803 -0.247 0.000 0.853 37 Q CB 2.077 30.596 28.738 -0.366 0.000 1.314 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.003 122.735 119.800 -0.114 0.000 2.263 38 Q HA 0.378 4.719 4.340 0.001 0.000 0.262 38 Q C -1.734 174.247 176.000 -0.031 0.000 0.984 38 Q CA -0.523 55.283 55.803 0.006 0.000 0.813 38 Q CB 1.737 30.561 28.738 0.144 0.000 1.299 38 Q HN 0.553 nan 8.270 nan 0.000 0.428 39 K N 1.273 121.664 120.400 -0.016 0.000 2.166 39 K HA 0.403 4.724 4.320 0.001 0.000 0.245 39 K C -0.361 176.227 176.600 -0.020 0.000 0.967 39 K CA -0.737 55.547 56.287 -0.005 0.000 0.863 39 K CB 1.841 34.355 32.500 0.023 0.000 1.107 39 K HN 0.539 nan 8.250 nan 0.000 0.436 40 S N 1.543 117.208 115.700 -0.058 0.000 2.558 40 S HA -0.081 4.390 4.470 0.001 0.000 0.293 40 S C 0.164 174.664 174.600 -0.166 0.000 1.292 40 S CA 0.393 58.462 58.200 -0.219 0.000 1.063 40 S CB -0.171 62.839 63.200 -0.318 0.000 0.831 40 S HN 0.789 nan 8.310 nan 0.000 0.499 41 H N 0.389 119.464 119.070 0.009 0.000 2.992 41 H HA -0.112 4.445 4.556 0.002 0.000 0.266 41 H C -0.185 175.144 175.328 0.002 0.000 1.200 41 H CA 1.449 57.499 56.048 0.004 0.000 1.135 41 H CB -1.835 27.932 29.762 0.008 0.000 1.282 41 H HN 0.744 nan 8.280 nan 0.000 0.351 42 E N 0.096 120.333 120.200 0.061 0.000 2.408 42 E HA 0.472 4.822 4.350 0.001 0.000 0.275 42 E C -0.155 176.450 176.600 0.008 0.000 0.935 42 E CA -0.420 56.005 56.400 0.041 0.000 0.775 42 E CB 1.997 31.722 29.700 0.042 0.000 1.277 42 E HN 0.217 nan 8.360 nan 0.000 0.455 43 S N 0.769 116.473 115.700 0.006 0.000 2.617 43 S HA 0.476 4.947 4.470 0.001 0.000 0.269 43 S C -2.426 172.175 174.600 0.001 0.000 1.292 43 S CA -1.275 56.916 58.200 -0.015 0.000 1.010 43 S CB 0.619 63.814 63.200 -0.008 0.000 0.944 43 S HN 0.167 nan 8.310 nan 0.000 0.536 44 P HA 0.246 nan 4.420 nan 0.000 0.268 44 P C -0.624 176.782 177.300 0.176 0.000 1.208 44 P CA -0.252 62.881 63.100 0.055 0.000 0.777 44 P CB 0.371 32.000 31.700 -0.117 0.000 0.875 45 R N 2.448 123.097 120.500 0.249 0.000 2.513 45 R HA 0.414 4.755 4.340 0.001 0.000 0.301 45 R C -1.185 175.182 176.300 0.112 0.000 0.968 45 R CA -1.045 55.153 56.100 0.163 0.000 0.872 45 R CB 0.704 31.024 30.300 0.033 0.000 1.177 45 R HN 0.330 nan 8.270 nan 0.000 0.444 46 L N 5.924 127.120 121.223 -0.045 0.000 2.418 46 L HA 0.155 4.496 4.340 0.001 0.000 0.274 46 L C -0.036 176.677 176.870 -0.262 0.000 1.135 46 L CA 0.581 55.150 54.840 -0.452 0.000 0.870 46 L CB 0.764 42.583 42.059 -0.400 0.000 1.154 46 L HN 0.846 nan 8.230 nan 0.000 0.462 47 L N 5.407 126.476 121.223 -0.257 0.000 2.362 47 L HA 0.312 4.652 4.340 0.001 0.000 0.204 47 L C -0.012 176.804 176.870 -0.090 0.000 1.060 47 L CA 0.079 54.796 54.840 -0.206 0.000 0.827 47 L CB 0.126 42.012 42.059 -0.288 0.000 1.027 47 L HN 0.440 nan 8.230 nan 0.000 0.474 48 I N 0.868 121.430 120.570 -0.014 0.000 2.656 48 I HA 0.254 4.425 4.170 0.001 0.000 0.292 48 I C -0.785 175.378 176.117 0.076 0.000 1.144 48 I CA -0.461 60.889 61.300 0.084 0.000 1.038 48 I CB 2.124 40.250 38.000 0.210 0.000 1.244 48 I HN 0.144 nan 8.210 nan 0.000 0.420 49 K N 4.088 124.537 120.400 0.080 0.000 2.267 49 K HA 0.563 4.884 4.320 0.001 0.000 0.246 49 K C -1.150 175.572 176.600 0.204 0.000 0.954 49 K CA -0.622 55.715 56.287 0.084 0.000 0.824 49 K CB 1.517 33.972 32.500 -0.075 0.000 1.167 49 K HN 0.334 nan 8.250 nan 0.000 0.431 50 Y N 1.001 121.483 120.300 0.303 0.000 3.037 50 Y HA -0.330 4.221 4.550 0.001 0.000 0.204 50 Y C 1.083 177.031 175.900 0.079 0.000 1.275 50 Y CA 1.060 59.219 58.100 0.099 0.000 1.066 50 Y CB -2.424 36.106 38.460 0.118 0.000 1.305 50 Y HN 1.073 nan 8.280 nan 0.000 0.499 51 A N -1.371 121.525 122.820 0.127 0.000 2.617 51 A HA -0.400 3.920 4.320 0.001 0.000 0.236 51 A C 1.731 179.493 177.584 0.295 0.000 0.514 51 A CA 3.050 55.243 52.037 0.260 0.000 1.126 51 A CB -2.021 17.209 19.000 0.384 0.000 1.393 51 A HN 1.743 nan 8.150 nan 0.000 0.693 52 S N -1.575 114.264 115.700 0.232 0.000 2.820 52 S HA 0.364 4.835 4.470 0.001 0.000 0.265 52 S C 0.092 174.779 174.600 0.145 0.000 1.043 52 S CA 0.470 58.776 58.200 0.177 0.000 1.245 52 S CB 0.050 63.337 63.200 0.145 0.000 1.187 52 S HN 0.735 nan 8.310 nan 0.000 0.673 53 Q N 2.375 122.276 119.800 0.168 0.000 2.296 53 Q HA 0.449 4.790 4.340 0.001 0.000 0.262 53 Q C -0.447 175.618 176.000 0.108 0.000 0.981 53 Q CA -0.091 55.795 55.803 0.139 0.000 0.905 53 Q CB 0.957 29.803 28.738 0.180 0.000 1.186 53 Q HN 0.309 nan 8.270 nan 0.000 0.399 54 S N 2.358 118.108 115.700 0.082 0.000 2.584 54 S HA 0.265 4.736 4.470 0.001 0.000 0.270 54 S C 0.116 174.746 174.600 0.049 0.000 1.346 54 S CA -0.294 57.944 58.200 0.064 0.000 1.018 54 S CB 0.493 63.727 63.200 0.056 0.000 0.899 54 S HN 0.384 nan 8.310 nan 0.000 0.542 55 I N 1.934 122.523 120.570 0.032 0.000 2.406 55 I HA 0.235 4.406 4.170 0.001 0.000 0.290 55 I C 0.570 176.696 176.117 0.016 0.000 0.999 55 I CA -0.409 60.898 61.300 0.012 0.000 1.124 55 I CB 1.489 39.475 38.000 -0.023 0.000 1.289 55 I HN 0.563 nan 8.210 nan 0.000 0.441 56 S N 4.158 119.868 115.700 0.017 0.000 2.546 56 S HA 0.316 4.787 4.470 0.001 0.000 0.290 56 S C 1.198 175.808 174.600 0.016 0.000 1.290 56 S CA 1.076 59.287 58.200 0.019 0.000 1.069 56 S CB 0.110 63.321 63.200 0.017 0.000 0.846 56 S HN 1.146 nan 8.310 nan 0.000 0.495 57 G N 3.883 112.697 108.800 0.023 0.000 2.175 57 G HA2 -0.183 3.778 3.960 0.001 0.000 0.244 57 G HA3 -0.183 3.778 3.960 0.001 0.000 0.244 57 G C 0.055 174.973 174.900 0.030 0.000 0.982 57 G CA 0.084 45.199 45.100 0.024 0.000 0.641 57 G HN 0.643 nan 8.290 nan 0.000 0.527 58 I N 1.630 122.221 120.570 0.035 0.000 2.428 58 I HA 0.383 4.554 4.170 0.001 0.000 0.296 58 I C -1.692 174.499 176.117 0.124 0.000 0.985 58 I CA -2.794 58.537 61.300 0.053 0.000 1.260 58 I CB 0.790 38.793 38.000 0.005 0.000 1.389 58 I HN -0.150 nan 8.210 nan 0.000 0.484 59 P HA 0.129 nan 4.420 nan 0.000 0.266 59 P C 0.664 178.077 177.300 0.188 0.000 1.195 59 P CA 0.076 63.293 63.100 0.196 0.000 0.768 59 P CB 0.567 32.406 31.700 0.231 0.000 0.838 60 S N 1.966 117.714 115.700 0.080 0.000 2.469 60 S HA -0.155 4.316 4.470 0.001 0.000 0.238 60 S C 1.547 176.149 174.600 0.003 0.000 0.998 60 S CA 0.883 59.111 58.200 0.048 0.000 0.957 60 S CB -0.475 62.735 63.200 0.017 0.000 0.764 60 S HN 0.576 nan 8.310 nan 0.000 0.514 61 R N 0.273 120.727 120.500 -0.077 0.000 2.285 61 R HA 0.040 4.381 4.340 0.001 0.000 0.213 61 R C -0.426 175.688 176.300 -0.311 0.000 1.068 61 R CA 0.609 56.575 56.100 -0.224 0.000 1.004 61 R CB -0.495 29.601 30.300 -0.340 0.000 0.873 61 R HN 0.231 nan 8.270 nan 0.000 0.467 62 F N 1.922 121.835 119.950 -0.062 0.000 2.404 62 F HA 0.318 4.846 4.527 0.001 0.000 0.345 62 F C 0.406 176.160 175.800 -0.076 0.000 1.110 62 F CA -0.343 57.606 58.000 -0.084 0.000 1.130 62 F CB 1.689 40.659 39.000 -0.051 0.000 1.129 62 F HN 0.078 nan 8.300 nan 0.000 0.500 63 S N 1.406 117.145 115.700 0.065 0.000 2.556 63 S HA 0.927 5.397 4.470 0.001 0.000 0.271 63 S C -0.713 173.870 174.600 -0.028 0.000 1.135 63 S CA -0.829 57.386 58.200 0.025 0.000 0.858 63 S CB 1.749 64.947 63.200 -0.002 0.000 1.114 63 S HN 0.911 nan 8.310 nan 0.000 0.468 64 G N 0.281 109.096 108.800 0.024 0.000 2.533 64 G HA2 0.787 4.748 3.960 0.001 0.000 0.304 64 G HA3 0.787 4.748 3.960 0.001 0.000 0.304 64 G C -0.761 174.212 174.900 0.122 0.000 1.263 64 G CA -0.474 44.658 45.100 0.052 0.000 0.964 64 G HN 1.674 nan 8.290 nan 0.000 0.479 65 S N -1.158 114.647 115.700 0.174 0.000 2.625 65 S HA 0.946 5.417 4.470 0.001 0.000 0.271 65 S C -0.134 174.580 174.600 0.191 0.000 1.161 65 S CA 0.081 58.370 58.200 0.150 0.000 0.820 65 S CB 1.638 64.877 63.200 0.065 0.000 1.137 65 S HN 2.687 nan 8.310 nan 0.000 0.470 66 G N 0.017 108.858 108.800 0.068 0.000 2.440 66 G HA2 0.467 4.427 3.960 0.001 0.000 0.684 66 G HA3 0.467 4.427 3.960 0.001 0.000 0.684 66 G C -0.587 174.159 174.900 -0.256 0.000 1.309 66 G CA 0.131 45.133 45.100 -0.163 0.000 0.931 66 G HN 2.450 nan 8.290 nan 0.000 0.612 67 S N -1.088 114.227 115.700 -0.641 0.000 2.595 67 S HA 0.949 5.420 4.470 0.001 0.000 0.270 67 S C 1.086 175.415 174.600 -0.452 0.000 1.145 67 S CA 0.722 58.708 58.200 -0.357 0.000 0.825 67 S CB 1.260 64.412 63.200 -0.081 0.000 1.107 67 S HN 3.127 nan 8.310 nan 0.000 0.461 68 G N 1.629 110.379 108.800 -0.083 0.000 2.889 68 G HA2 -0.350 3.611 3.960 0.001 0.000 0.308 68 G HA3 -0.350 3.611 3.960 0.001 0.000 0.308 68 G C 0.942 175.869 174.900 0.046 0.000 1.248 68 G CA 1.611 46.698 45.100 -0.020 0.000 0.982 68 G HN 2.300 nan 8.290 nan 0.000 0.571 69 T N -2.396 112.111 114.554 -0.078 0.000 2.975 69 T HA 0.403 4.754 4.350 0.001 0.000 0.257 69 T C 0.044 174.741 174.700 -0.005 0.000 1.003 69 T CA 1.067 63.202 62.100 0.057 0.000 0.932 69 T CB 0.654 69.544 68.868 0.036 0.000 1.087 69 T HN 0.478 nan 8.240 nan 0.000 0.512 70 D N 1.108 121.306 120.400 -0.338 0.000 2.408 70 D HA 0.566 5.206 4.640 0.001 0.000 0.243 70 D C -1.293 174.681 176.300 -0.542 0.000 1.075 70 D CA -0.260 53.593 54.000 -0.244 0.000 0.832 70 D CB 1.522 42.237 40.800 -0.141 0.000 1.162 70 D HN 0.232 nan 8.370 nan 0.000 0.515 71 F N 0.061 120.081 119.950 0.117 0.000 2.603 71 F HA 0.515 5.042 4.527 0.001 0.000 0.317 71 F C 0.456 176.447 175.800 0.319 0.000 1.066 71 F CA -0.593 57.532 58.000 0.208 0.000 0.941 71 F CB 2.374 41.502 39.000 0.214 0.000 1.291 71 F HN -0.070 nan 8.300 nan 0.000 0.472 72 T N 2.352 117.197 114.554 0.485 0.000 2.916 72 T HA 0.569 4.920 4.350 0.001 0.000 0.305 72 T C -1.891 172.762 174.700 -0.079 0.000 1.119 72 T CA -0.511 61.728 62.100 0.232 0.000 1.008 72 T CB 2.077 70.987 68.868 0.070 0.000 1.129 72 T HN 0.485 nan 8.240 nan 0.000 0.480 73 L N 2.363 123.223 121.223 -0.606 0.000 2.325 73 L HA 0.774 5.115 4.340 0.001 0.000 0.281 73 L C -0.649 175.930 176.870 -0.484 0.000 1.004 73 L CA 0.061 54.333 54.840 -0.947 0.000 0.823 73 L CB 1.501 42.426 42.059 -1.890 0.000 1.236 73 L HN 0.618 nan 8.230 nan 0.000 0.415 74 S N 5.674 121.194 115.700 -0.299 0.000 2.501 74 S HA 0.719 5.190 4.470 0.001 0.000 0.301 74 S C -0.504 173.958 174.600 -0.229 0.000 1.096 74 S CA -0.443 57.623 58.200 -0.223 0.000 1.063 74 S CB 1.371 64.481 63.200 -0.150 0.000 1.042 74 S HN 0.522 nan 8.310 nan 0.000 0.494 75 I N 2.605 123.006 120.570 -0.281 0.000 2.411 75 I HA 0.313 4.484 4.170 0.001 0.000 0.284 75 I C -0.120 175.811 176.117 -0.310 0.000 1.012 75 I CA -0.356 60.697 61.300 -0.411 0.000 1.119 75 I CB 1.394 39.098 38.000 -0.494 0.000 1.261 75 I HN 0.589 nan 8.210 nan 0.000 0.448 76 N N 4.589 123.117 118.700 -0.287 0.000 2.439 76 N HA 0.112 4.853 4.740 0.001 0.000 0.243 76 N C -0.210 175.178 175.510 -0.204 0.000 1.088 76 N CA 0.185 53.115 53.050 -0.199 0.000 0.940 76 N CB 0.440 38.836 38.487 -0.151 0.000 1.180 76 N HN 0.668 nan 8.380 nan 0.000 0.505 77 S N 2.163 117.758 115.700 -0.174 0.000 3.772 77 S HA -0.145 4.325 4.470 0.001 0.000 0.595 77 S C -0.246 174.233 174.600 -0.200 0.000 0.670 77 S CA -0.394 57.714 58.200 -0.152 0.000 1.415 77 S CB -1.137 61.991 63.200 -0.121 0.000 0.866 77 S HN 0.392 nan 8.310 nan 0.000 0.842 78 V N 4.984 124.773 119.914 -0.208 0.000 2.788 78 V HA 0.204 4.325 4.120 0.001 0.000 0.307 78 V C 0.902 176.845 176.094 -0.252 0.000 1.069 78 V CA 0.426 62.564 62.300 -0.271 0.000 1.173 78 V CB 0.799 32.471 31.823 -0.251 0.000 0.925 78 V HN 0.675 nan 8.190 nan 0.000 0.492 79 E N 1.903 121.918 120.200 -0.308 0.000 2.263 79 E HA 0.294 4.645 4.350 0.001 0.000 0.264 79 E C 1.128 177.504 176.600 -0.373 0.000 0.923 79 E CA 0.105 56.365 56.400 -0.233 0.000 0.802 79 E CB 1.720 31.333 29.700 -0.145 0.000 1.228 79 E HN 0.833 nan 8.360 nan 0.000 0.417 80 T N -1.716 112.730 114.554 -0.179 0.000 2.803 80 T HA -0.231 4.120 4.350 0.001 0.000 0.269 80 T C 1.215 175.877 174.700 -0.065 0.000 1.052 80 T CA 1.761 63.827 62.100 -0.058 0.000 1.136 80 T CB -0.171 68.792 68.868 0.159 0.000 0.864 80 T HN 0.632 nan 8.240 nan 0.000 0.467 81 E N 1.035 121.201 120.200 -0.056 0.000 2.478 81 E HA -0.090 4.261 4.350 0.001 0.000 0.198 81 E C 0.916 177.526 176.600 0.018 0.000 1.046 81 E CA 0.814 57.223 56.400 0.016 0.000 0.870 81 E CB -0.191 29.531 29.700 0.037 0.000 0.818 81 E HN 0.452 nan 8.360 nan 0.000 0.527 82 D N 0.355 120.682 120.400 -0.122 0.000 2.354 82 D HA 0.041 4.681 4.640 0.001 0.000 0.209 82 D C -0.302 176.039 176.300 0.069 0.000 1.015 82 D CA 0.127 54.139 54.000 0.020 0.000 0.867 82 D CB -0.059 40.693 40.800 -0.080 0.000 0.933 82 D HN 0.110 nan 8.370 nan 0.000 0.520 83 F N 1.218 121.270 119.950 0.169 0.000 2.538 83 F HA 0.441 4.968 4.527 0.001 0.000 0.371 83 F C 1.567 177.438 175.800 0.118 0.000 1.087 83 F CA 0.230 58.319 58.000 0.147 0.000 1.250 83 F CB 0.703 39.754 39.000 0.084 0.000 1.110 83 F HN -0.056 nan 8.300 nan 0.000 0.570 84 G N 2.696 111.686 108.800 0.316 0.000 2.351 84 G HA2 0.273 4.234 3.960 0.001 0.000 0.279 84 G HA3 0.273 4.234 3.960 0.001 0.000 0.279 84 G C -1.565 173.358 174.900 0.038 0.000 1.297 84 G CA -1.183 43.980 45.100 0.105 0.000 0.886 84 G HN 0.206 nan 8.290 nan 0.000 0.493 85 M N 0.091 119.610 119.600 -0.135 0.000 2.367 85 M HA 0.586 5.067 4.480 0.001 0.000 0.339 85 M C -1.310 174.688 176.300 -0.505 0.000 1.177 85 M CA -0.474 54.684 55.300 -0.238 0.000 1.068 85 M CB 0.962 33.422 32.600 -0.234 0.000 1.602 85 M HN 0.494 nan 8.290 nan 0.000 0.457 86 Y N 1.860 121.980 120.300 -0.300 0.000 2.361 86 Y HA 0.571 5.122 4.550 0.001 0.000 0.337 86 Y C -0.954 174.822 175.900 -0.207 0.000 0.965 86 Y CA -0.475 57.580 58.100 -0.075 0.000 1.091 86 Y CB 1.546 40.058 38.460 0.087 0.000 1.182 86 Y HN 0.450 nan 8.280 nan 0.000 0.450 87 F N 2.142 122.339 119.950 0.411 0.000 2.551 87 F HA 0.632 5.160 4.527 0.001 0.000 0.316 87 F C -0.133 175.824 175.800 0.262 0.000 1.089 87 F CA -1.274 56.915 58.000 0.315 0.000 0.915 87 F CB 1.325 40.457 39.000 0.219 0.000 1.186 87 F HN 0.524 nan 8.300 nan 0.000 0.456 88 c N 1.473 120.146 118.600 0.122 0.000 2.397 88 c HA 0.842 5.413 4.570 0.001 0.000 0.343 88 c C -0.638 173.359 174.090 -0.155 0.000 1.188 88 c CA -0.631 55.430 56.329 -0.447 0.000 1.992 88 c CB 1.378 43.238 42.510 -1.082 0.000 2.358 88 c HN 0.883 nan 8.230 nan 0.000 0.518 89 Q N 1.495 121.105 119.800 -0.316 0.000 2.315 89 Q HA 0.499 4.840 4.340 0.001 0.000 0.273 89 Q C -1.530 174.174 176.000 -0.493 0.000 1.053 89 Q CA -0.075 55.466 55.803 -0.437 0.000 0.817 89 Q CB 2.355 30.764 28.738 -0.547 0.000 1.326 89 Q HN 0.969 nan 8.270 nan 0.000 0.423 90 Q N 0.598 120.118 119.800 -0.468 0.000 2.274 90 Q HA 0.530 4.871 4.340 0.001 0.000 0.260 90 Q C -0.438 175.328 176.000 -0.389 0.000 0.974 90 Q CA -0.409 55.128 55.803 -0.443 0.000 0.876 90 Q CB 1.889 30.433 28.738 -0.323 0.000 1.297 90 Q HN 0.536 nan 8.270 nan 0.000 0.446 91 S N 0.628 116.112 115.700 -0.359 0.000 2.730 91 S HA 0.138 4.609 4.470 0.001 0.000 0.244 91 S C 0.599 175.192 174.600 -0.011 0.000 1.022 91 S CA -0.049 57.888 58.200 -0.439 0.000 1.014 91 S CB -0.215 62.710 63.200 -0.459 0.000 0.963 91 S HN 0.695 nan 8.310 nan 0.000 0.540 92 N N 2.068 120.771 118.700 0.004 0.000 2.188 92 N HA 0.038 4.779 4.740 0.001 0.000 0.184 92 N C -0.140 175.460 175.510 0.149 0.000 1.018 92 N CA 1.091 54.189 53.050 0.079 0.000 0.858 92 N CB 0.211 38.718 38.487 0.032 0.000 0.989 92 N HN 0.383 nan 8.380 nan 0.000 0.426 93 S N -1.489 114.314 115.700 0.172 0.000 2.549 93 S HA 0.232 4.702 4.470 0.001 0.000 0.280 93 S C -1.772 172.980 174.600 0.254 0.000 1.109 93 S CA -0.822 57.495 58.200 0.193 0.000 0.905 93 S CB 1.343 64.600 63.200 0.095 0.000 1.081 93 S HN 0.240 nan 8.310 nan 0.000 0.477 94 W N 5.160 126.490 121.300 0.049 0.000 2.365 94 W HA 0.391 5.052 4.660 0.002 0.000 0.316 94 W C -2.440 174.057 176.519 -0.037 0.000 1.164 94 W CA -1.702 55.610 57.345 -0.055 0.000 1.204 94 W CB 0.726 30.109 29.460 -0.128 0.000 1.213 94 W HN 0.471 nan 8.180 nan 0.000 0.539 95 P HA 0.121 nan 4.420 nan 0.000 0.278 95 P C -1.054 175.770 177.300 -0.794 0.000 1.238 95 P CA -0.033 62.015 63.100 -1.753 0.000 0.794 95 P CB 0.960 31.867 31.700 -1.322 0.000 0.955 96 Y N 0.903 120.691 120.300 -0.853 0.000 2.578 96 Y HA 0.263 4.814 4.550 0.001 0.000 0.339 96 Y C 1.578 177.210 175.900 -0.446 0.000 1.231 96 Y CA -0.166 57.687 58.100 -0.412 0.000 1.461 96 Y CB -0.130 38.182 38.460 -0.248 0.000 1.323 96 Y HN 0.394 nan 8.280 nan 0.000 0.590 97 T N -0.272 114.140 114.554 -0.237 0.000 2.903 97 T HA 0.767 5.118 4.350 0.001 0.000 0.299 97 T C -1.056 173.444 174.700 -0.334 0.000 1.093 97 T CA -0.929 61.038 62.100 -0.221 0.000 1.002 97 T CB 1.474 70.262 68.868 -0.135 0.000 1.127 97 T HN 0.193 nan 8.240 nan 0.000 0.488 98 F N 0.193 120.086 119.950 -0.096 0.000 2.507 98 F HA 0.710 5.238 4.527 0.001 0.000 0.327 98 F C 1.216 177.001 175.800 -0.024 0.000 1.068 98 F CA -0.496 57.456 58.000 -0.080 0.000 0.965 98 F CB 1.751 40.669 39.000 -0.137 0.000 1.192 98 F HN 1.014 nan 8.300 nan 0.000 0.476 99 G N 0.014 108.959 108.800 0.242 0.000 2.616 99 G HA2 0.385 4.346 3.960 0.001 0.000 0.268 99 G HA3 0.385 4.346 3.960 0.001 0.000 0.268 99 G C 0.936 176.011 174.900 0.293 0.000 1.213 99 G CA -0.285 44.926 45.100 0.184 0.000 0.926 99 G HN 0.926 nan 8.290 nan 0.000 0.523 100 G N -1.335 107.594 108.800 0.214 0.000 2.679 100 G HA2 0.457 4.418 3.960 0.001 0.000 0.212 100 G HA3 0.457 4.418 3.960 0.001 0.000 0.212 100 G C 1.010 176.076 174.900 0.276 0.000 1.137 100 G CA 0.973 46.208 45.100 0.225 0.000 0.787 100 G HN 1.972 nan 8.290 nan 0.000 0.534 101 G N -1.823 107.096 108.800 0.200 0.000 2.721 101 G HA2 0.115 4.076 3.960 0.001 0.000 0.686 101 G HA3 0.115 4.076 3.960 0.001 0.000 0.686 101 G C -0.558 174.275 174.900 -0.112 0.000 1.236 101 G CA -0.337 44.626 45.100 -0.229 0.000 0.786 101 G HN 0.591 nan 8.290 nan 0.000 0.616 102 T N 1.933 116.415 114.554 -0.121 0.000 2.841 102 T HA 0.538 4.888 4.350 0.001 0.000 0.285 102 T C 0.162 174.880 174.700 0.029 0.000 0.991 102 T CA -0.592 61.516 62.100 0.012 0.000 0.966 102 T CB 1.634 70.557 68.868 0.092 0.000 0.962 102 T HN 0.695 nan 8.240 nan 0.000 0.438 103 K N 3.300 123.721 120.400 0.035 0.000 2.248 103 K HA 0.493 4.814 4.320 0.001 0.000 0.281 103 K C -0.964 175.712 176.600 0.126 0.000 1.054 103 K CA -0.764 55.565 56.287 0.069 0.000 0.903 103 K CB 0.565 33.084 32.500 0.033 0.000 1.077 103 K HN 0.319 nan 8.250 nan 0.000 0.474 104 L N 4.624 125.985 121.223 0.230 0.000 2.272 104 L HA 0.347 4.687 4.340 0.001 0.000 0.289 104 L C -1.020 176.052 176.870 0.336 0.000 1.032 104 L CA 0.350 55.354 54.840 0.273 0.000 0.810 104 L CB 1.049 43.307 42.059 0.332 0.000 1.205 104 L HN 0.715 nan 8.230 nan 0.000 0.422 105 E N 3.922 124.231 120.200 0.182 0.000 2.378 105 E HA 0.411 4.762 4.350 0.001 0.000 0.265 105 E C -1.074 175.294 176.600 -0.388 0.000 0.932 105 E CA -1.082 55.240 56.400 -0.130 0.000 0.795 105 E CB 2.759 32.386 29.700 -0.121 0.000 1.296 105 E HN 0.580 nan 8.360 nan 0.000 0.438 106 I N 1.750 121.779 120.570 -0.902 0.000 2.441 106 I HA 0.106 4.276 4.170 0.001 0.000 0.287 106 I C 0.365 176.338 176.117 -0.240 0.000 1.049 106 I CA -0.026 60.888 61.300 -0.643 0.000 1.381 106 I CB 0.394 37.980 38.000 -0.690 0.000 1.409 106 I HN 0.452 nan 8.210 nan 0.000 0.523 107 K N 0.000 120.343 120.400 -0.095 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 107 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543