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 3a6b_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NDLHWYQQKS 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 0.000 176.273 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 2 I N 1.013 121.552 120.570 -0.052 0.000 2.533 2 I HA 0.133 4.303 4.170 0.001 0.000 0.284 2 I C 0.113 176.203 176.117 -0.045 0.000 1.109 2 I CA -0.186 61.090 61.300 -0.040 0.000 1.412 2 I CB 0.661 38.634 38.000 -0.045 0.000 1.396 2 I HN -0.034 nan 8.210 nan 0.000 0.543 3 V N 8.004 127.904 119.914 -0.024 0.000 2.398 3 V HA 0.372 4.493 4.120 0.001 0.000 0.286 3 V C 0.093 176.182 176.094 -0.008 0.000 1.026 3 V CA -0.590 61.702 62.300 -0.014 0.000 0.868 3 V CB 1.549 33.372 31.823 -0.001 0.000 0.982 3 V HN 0.451 nan 8.190 nan 0.000 0.443 4 L N 4.428 125.646 121.223 -0.009 0.000 2.296 4 L HA 0.564 4.905 4.340 0.001 0.000 0.286 4 L C 0.031 176.920 176.870 0.031 0.000 1.023 4 L CA -0.182 54.654 54.840 -0.007 0.000 0.812 4 L CB 1.828 43.855 42.059 -0.055 0.000 1.223 4 L HN 0.570 nan 8.230 nan 0.000 0.421 5 T N 2.694 117.276 114.554 0.046 0.000 2.770 5 T HA 0.388 4.739 4.350 0.001 0.000 0.283 5 T C -0.355 174.396 174.700 0.084 0.000 0.988 5 T CA -0.569 61.568 62.100 0.063 0.000 0.957 5 T CB 1.472 70.374 68.868 0.056 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.443 6 Q N 1.798 121.655 119.800 0.096 0.000 2.274 6 Q HA 0.705 5.045 4.340 0.001 0.000 0.260 6 Q C -0.495 175.570 176.000 0.107 0.000 0.974 6 Q CA -0.838 55.041 55.803 0.127 0.000 0.876 6 Q CB 1.831 30.656 28.738 0.145 0.000 1.297 6 Q HN 0.803 nan 8.270 nan 0.000 0.446 7 S N 0.957 116.728 115.700 0.118 0.000 2.536 7 S HA 0.680 5.150 4.470 0.001 0.000 0.271 7 S C -2.842 171.805 174.600 0.078 0.000 1.134 7 S CA -1.347 56.903 58.200 0.083 0.000 0.897 7 S CB 2.070 65.311 63.200 0.069 0.000 1.094 7 S HN 0.346 nan 8.310 nan 0.000 0.473 8 P HA 0.393 nan 4.420 nan 0.000 0.277 8 P C 0.761 178.090 177.300 0.047 0.000 1.271 8 P CA -0.456 62.670 63.100 0.043 0.000 0.795 8 P CB 0.800 32.517 31.700 0.029 0.000 1.101 9 A N 0.698 123.542 122.820 0.039 0.000 1.969 9 A HA 0.043 4.364 4.320 0.001 0.000 0.218 9 A C 1.091 178.693 177.584 0.030 0.000 1.169 9 A CA 1.857 53.915 52.037 0.036 0.000 0.635 9 A CB -1.174 17.845 19.000 0.031 0.000 0.810 9 A HN 0.742 nan 8.150 nan 0.000 0.445 10 T N -3.270 111.300 114.554 0.028 0.000 2.933 10 T HA 0.617 4.968 4.350 0.001 0.000 0.305 10 T C -1.049 173.667 174.700 0.026 0.000 1.092 10 T CA -0.555 61.561 62.100 0.027 0.000 1.008 10 T CB 1.470 70.348 68.868 0.016 0.000 1.102 10 T HN 0.392 nan 8.240 nan 0.000 0.469 11 L N 1.776 123.020 121.223 0.034 0.000 2.438 11 L HA 0.682 5.023 4.340 0.001 0.000 0.270 11 L C -0.936 175.957 176.870 0.039 0.000 0.972 11 L CA -0.487 54.371 54.840 0.029 0.000 0.831 11 L CB 2.146 44.219 42.059 0.023 0.000 1.273 11 L HN 0.878 nan 8.230 nan 0.000 0.405 12 S N 3.363 119.076 115.700 0.021 0.000 2.451 12 S HA 0.742 5.213 4.470 0.001 0.000 0.301 12 S C -0.863 173.761 174.600 0.039 0.000 1.116 12 S CA -0.476 57.731 58.200 0.012 0.000 1.093 12 S CB 1.977 65.165 63.200 -0.020 0.000 1.017 12 S HN 0.462 nan 8.310 nan 0.000 0.482 13 V N 2.810 122.777 119.914 0.089 0.000 3.087 13 V HA 0.603 4.723 4.120 0.001 0.000 0.306 13 V C -0.868 175.322 176.094 0.161 0.000 1.187 13 V CA -0.462 61.903 62.300 0.109 0.000 0.999 13 V CB 2.567 34.458 31.823 0.113 0.000 1.049 13 V HN 0.843 nan 8.190 nan 0.000 0.431 14 T N 6.595 121.213 114.554 0.107 0.000 2.799 14 T HA 0.471 4.822 4.350 0.001 0.000 0.286 14 T C -2.747 172.022 174.700 0.116 0.000 0.973 14 T CA -0.905 61.263 62.100 0.114 0.000 1.035 14 T CB 1.392 70.293 68.868 0.054 0.000 0.932 14 T HN 0.600 nan 8.240 nan 0.000 0.469 15 P HA 0.131 nan 4.420 nan 0.000 0.263 15 P C 1.068 178.373 177.300 0.008 0.000 1.175 15 P CA 1.211 64.345 63.100 0.057 0.000 0.761 15 P CB 0.256 32.000 31.700 0.073 0.000 0.794 16 G N 1.900 110.679 108.800 -0.036 0.000 2.284 16 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 16 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 16 G C 0.362 175.234 174.900 -0.047 0.000 1.009 16 G CA -0.453 44.622 45.100 -0.040 0.000 0.625 16 G HN 0.536 nan 8.290 nan 0.000 0.501 17 N N 0.979 119.657 118.700 -0.036 0.000 2.463 17 N HA 0.615 5.356 4.740 0.001 0.000 0.270 17 N C -0.116 175.351 175.510 -0.071 0.000 1.205 17 N CA 0.315 53.340 53.050 -0.041 0.000 0.974 17 N CB 1.336 39.812 38.487 -0.018 0.000 1.197 17 N HN 0.298 nan 8.380 nan 0.000 0.504 18 S N -0.234 115.420 115.700 -0.077 0.000 2.638 18 S HA 0.699 5.170 4.470 0.001 0.000 0.298 18 S C -0.023 174.517 174.600 -0.100 0.000 1.111 18 S CA -0.782 57.353 58.200 -0.108 0.000 1.027 18 S CB 1.479 64.616 63.200 -0.106 0.000 1.064 18 S HN 0.418 nan 8.310 nan 0.000 0.525 19 V N -0.947 118.886 119.914 -0.134 0.000 3.159 19 V HA 0.926 5.046 4.120 0.001 0.000 0.308 19 V C -0.751 175.249 176.094 -0.157 0.000 1.190 19 V CA -0.644 61.582 62.300 -0.124 0.000 1.037 19 V CB 1.930 33.681 31.823 -0.119 0.000 1.060 19 V HN 0.695 nan 8.190 nan 0.000 0.437 20 S N 2.125 117.745 115.700 -0.134 0.000 2.571 20 S HA 0.790 5.261 4.470 0.001 0.000 0.284 20 S C -0.879 173.643 174.600 -0.130 0.000 1.128 20 S CA -0.607 57.503 58.200 -0.149 0.000 0.970 20 S CB 1.358 64.498 63.200 -0.100 0.000 1.039 20 S HN 0.767 nan 8.310 nan 0.000 0.485 21 L N 2.167 123.277 121.223 -0.188 0.000 2.334 21 L HA 0.666 5.007 4.340 0.001 0.000 0.276 21 L C 0.224 177.123 176.870 0.048 0.000 1.014 21 L CA -0.655 54.129 54.840 -0.094 0.000 0.815 21 L CB 1.904 43.865 42.059 -0.163 0.000 1.268 21 L HN 0.589 nan 8.230 nan 0.000 0.428 22 S N 1.518 117.323 115.700 0.175 0.000 2.565 22 S HA 0.570 5.041 4.470 0.001 0.000 0.290 22 S C -0.903 173.925 174.600 0.380 0.000 1.150 22 S CA -0.470 57.891 58.200 0.267 0.000 1.058 22 S CB 1.450 64.741 63.200 0.152 0.000 1.032 22 S HN 0.745 nan 8.310 nan 0.000 0.510 23 c N 6.293 125.135 118.600 0.403 0.000 2.505 23 c HA 0.749 5.320 4.570 0.001 0.000 0.342 23 c C -0.861 173.383 174.090 0.258 0.000 1.121 23 c CA -0.660 55.820 56.329 0.252 0.000 1.306 23 c CB 0.096 42.622 42.510 0.026 0.000 1.897 23 c HN 1.090 nan 8.230 nan 0.000 0.446 24 R N 4.797 125.399 120.500 0.170 0.000 2.599 24 R HA 0.860 5.201 4.340 0.001 0.000 0.295 24 R C -0.593 175.779 176.300 0.120 0.000 0.963 24 R CA -0.353 55.848 56.100 0.169 0.000 0.883 24 R CB 1.574 31.940 30.300 0.110 0.000 1.171 24 R HN 0.769 nan 8.270 nan 0.000 0.450 25 A N 1.755 124.664 122.820 0.149 0.000 2.306 25 A HA 0.312 4.633 4.320 0.001 0.000 0.314 25 A C 1.055 178.677 177.584 0.063 0.000 1.164 25 A CA -0.500 51.588 52.037 0.085 0.000 0.822 25 A CB 1.163 20.226 19.000 0.104 0.000 1.130 25 A HN 0.985 nan 8.150 nan 0.000 0.496 26 S N 0.912 116.633 115.700 0.035 0.000 2.442 26 S HA -0.069 4.401 4.470 0.001 0.000 0.236 26 S C 0.610 175.228 174.600 0.029 0.000 1.007 26 S CA 1.283 59.499 58.200 0.027 0.000 0.965 26 S CB -0.549 62.660 63.200 0.014 0.000 0.773 26 S HN 0.951 nan 8.310 nan 0.000 0.504 27 Q N -0.468 119.354 119.800 0.036 0.000 2.534 27 Q HA 0.585 4.926 4.340 0.001 0.000 0.290 27 Q C -1.007 175.027 176.000 0.057 0.000 0.991 27 Q CA -0.901 54.925 55.803 0.038 0.000 0.783 27 Q CB 1.087 29.841 28.738 0.027 0.000 1.470 27 Q HN -0.019 nan 8.270 nan 0.000 0.406 28 S N 0.609 116.342 115.700 0.056 0.000 2.546 28 S HA 0.147 4.618 4.470 0.001 0.000 0.290 28 S C 0.596 175.247 174.600 0.084 0.000 1.290 28 S CA -0.077 58.169 58.200 0.076 0.000 1.069 28 S CB -0.226 63.007 63.200 0.054 0.000 0.846 28 S HN 0.594 nan 8.310 nan 0.000 0.495 29 I N 2.319 122.967 120.570 0.129 0.000 3.817 29 I HA 0.481 4.652 4.170 0.001 0.000 0.325 29 I C 1.039 177.231 176.117 0.125 0.000 1.550 29 I CA -0.299 61.054 61.300 0.089 0.000 1.100 29 I CB -0.460 37.545 38.000 0.008 0.000 1.216 29 I HN 0.838 nan 8.210 nan 0.000 0.481 30 G N 4.088 112.982 108.800 0.156 0.000 2.634 30 G HA2 -0.440 3.521 3.960 0.001 0.000 0.318 30 G HA3 -0.440 3.521 3.960 0.001 0.000 0.318 30 G C 0.565 175.617 174.900 0.252 0.000 1.207 30 G CA 1.008 46.200 45.100 0.155 0.000 0.987 30 G HN 0.758 nan 8.290 nan 0.000 0.547 31 N N 1.030 119.852 118.700 0.205 0.000 2.197 31 N HA 0.153 4.894 4.740 0.001 0.000 0.228 31 N C -0.173 175.423 175.510 0.143 0.000 1.212 31 N CA 0.680 53.882 53.050 0.253 0.000 0.883 31 N CB 0.371 38.989 38.487 0.217 0.000 1.107 31 N HN 0.451 nan 8.380 nan 0.000 0.519 32 D N 1.637 122.049 120.400 0.020 0.000 2.934 32 D HA 0.068 4.708 4.640 0.001 0.000 0.237 32 D C -0.563 175.305 176.300 -0.721 0.000 1.158 32 D CA 0.075 53.963 54.000 -0.186 0.000 0.971 32 D CB 0.529 41.312 40.800 -0.028 0.000 1.123 32 D HN 0.225 nan 8.370 nan 0.000 0.467 33 L N 2.151 122.804 121.223 -0.950 0.000 2.376 33 L HA 0.282 4.623 4.340 0.001 0.000 0.275 33 L C -0.976 175.232 176.870 -1.102 0.000 0.987 33 L CA -0.401 53.743 54.840 -1.160 0.000 0.828 33 L CB 1.679 42.800 42.059 -1.564 0.000 1.249 33 L HN 0.158 nan 8.230 nan 0.000 0.409 34 H N 2.907 121.654 119.070 -0.539 0.000 2.621 34 H HA 0.370 4.927 4.556 0.001 0.000 0.360 34 H C -1.485 173.591 175.328 -0.419 0.000 1.163 34 H CA -0.451 55.358 56.048 -0.399 0.000 1.194 34 H CB 1.478 31.008 29.762 -0.386 0.000 1.649 34 H HN 0.564 nan 8.280 nan 0.000 0.532 35 W N 1.258 122.522 121.300 -0.059 0.000 2.587 35 W HA 0.416 5.077 4.660 0.001 0.000 0.324 35 W C -0.876 175.580 176.519 -0.106 0.000 1.040 35 W CA -0.509 56.849 57.345 0.022 0.000 1.222 35 W CB 1.043 30.535 29.460 0.053 0.000 1.381 35 W HN 0.412 nan 8.180 nan 0.000 0.483 36 Y N 1.364 121.898 120.300 0.390 0.000 2.485 36 Y HA 0.366 4.917 4.550 0.001 0.000 0.345 36 Y C 0.043 176.054 175.900 0.186 0.000 0.998 36 Y CA -1.187 57.063 58.100 0.250 0.000 1.059 36 Y CB 2.266 40.877 38.460 0.250 0.000 1.234 36 Y HN 0.295 nan 8.280 nan 0.000 0.461 37 Q N 2.718 122.613 119.800 0.159 0.000 2.309 37 Q HA 0.454 4.795 4.340 0.001 0.000 0.264 37 Q C -1.613 174.359 176.000 -0.047 0.000 1.008 37 Q CA -0.872 54.802 55.803 -0.215 0.000 0.853 37 Q CB 2.028 30.567 28.738 -0.332 0.000 1.314 37 Q HN 0.795 nan 8.270 nan 0.000 0.448 38 Q N 3.043 122.786 119.800 -0.096 0.000 2.271 38 Q HA 0.397 4.738 4.340 0.001 0.000 0.268 38 Q C -1.734 174.247 176.000 -0.031 0.000 1.021 38 Q CA -0.555 55.255 55.803 0.012 0.000 0.802 38 Q CB 1.766 30.594 28.738 0.150 0.000 1.282 38 Q HN 0.531 nan 8.270 nan 0.000 0.431 39 K N 1.331 121.717 120.400 -0.023 0.000 2.166 39 K HA 0.493 4.813 4.320 0.001 0.000 0.245 39 K C -0.520 176.055 176.600 -0.040 0.000 0.967 39 K CA -0.853 55.423 56.287 -0.018 0.000 0.863 39 K CB 1.752 34.256 32.500 0.007 0.000 1.107 39 K HN 0.572 nan 8.250 nan 0.000 0.436 40 S N 2.411 118.059 115.700 -0.086 0.000 2.573 40 S HA -0.073 4.398 4.470 0.001 0.000 0.297 40 S C 0.056 174.524 174.600 -0.220 0.000 1.280 40 S CA 0.237 58.274 58.200 -0.271 0.000 1.061 40 S CB -0.203 62.782 63.200 -0.358 0.000 0.812 40 S HN 0.762 nan 8.310 nan 0.000 0.500 41 H N -0.418 118.654 119.070 0.004 0.000 2.820 41 H HA -0.137 4.420 4.556 0.001 0.000 0.295 41 H C -0.100 175.226 175.328 -0.004 0.000 1.187 41 H CA 1.286 57.333 56.048 -0.002 0.000 1.144 41 H CB -1.843 27.920 29.762 0.002 0.000 1.354 41 H HN 0.727 nan 8.280 nan 0.000 0.395 42 E N -0.031 120.196 120.200 0.045 0.000 2.390 42 E HA 0.424 4.775 4.350 0.001 0.000 0.277 42 E C -0.210 176.387 176.600 -0.005 0.000 0.939 42 E CA -0.455 55.962 56.400 0.029 0.000 0.769 42 E CB 1.894 31.612 29.700 0.031 0.000 1.251 42 E HN 0.229 nan 8.360 nan 0.000 0.450 43 S N 1.013 116.710 115.700 -0.006 0.000 2.592 43 S HA 0.397 4.867 4.470 0.001 0.000 0.271 43 S C -2.353 172.237 174.600 -0.016 0.000 1.326 43 S CA -1.168 57.015 58.200 -0.029 0.000 1.024 43 S CB 0.349 63.539 63.200 -0.017 0.000 0.921 43 S HN 0.167 nan 8.310 nan 0.000 0.527 44 P HA 0.244 nan 4.420 nan 0.000 0.269 44 P C -0.603 176.795 177.300 0.164 0.000 1.215 44 P CA -0.266 62.844 63.100 0.017 0.000 0.780 44 P CB 0.373 31.948 31.700 -0.208 0.000 0.898 45 R N 2.568 123.222 120.500 0.258 0.000 2.476 45 R HA 0.394 4.735 4.340 0.001 0.000 0.305 45 R C -1.096 175.292 176.300 0.146 0.000 0.965 45 R CA -1.044 55.165 56.100 0.181 0.000 0.867 45 R CB 0.617 30.941 30.300 0.041 0.000 1.176 45 R HN 0.336 nan 8.270 nan 0.000 0.447 46 L N 5.873 127.087 121.223 -0.015 0.000 2.462 46 L HA 0.128 4.469 4.340 0.001 0.000 0.272 46 L C -0.040 176.681 176.870 -0.248 0.000 1.166 46 L CA 0.654 55.227 54.840 -0.444 0.000 0.880 46 L CB 0.726 42.546 42.059 -0.399 0.000 1.142 46 L HN 0.848 nan 8.230 nan 0.000 0.473 47 L N 5.359 126.439 121.223 -0.238 0.000 2.445 47 L HA 0.315 4.656 4.340 0.001 0.000 0.207 47 L C -0.008 176.818 176.870 -0.074 0.000 1.053 47 L CA 0.052 54.779 54.840 -0.188 0.000 0.841 47 L CB 0.130 42.031 42.059 -0.263 0.000 1.074 47 L HN 0.439 nan 8.230 nan 0.000 0.479 48 I N 0.772 121.345 120.570 0.004 0.000 2.722 48 I HA 0.270 4.441 4.170 0.001 0.000 0.295 48 I C -0.809 175.365 176.117 0.094 0.000 1.161 48 I CA -0.462 60.896 61.300 0.097 0.000 1.032 48 I CB 2.134 40.263 38.000 0.215 0.000 1.244 48 I HN 0.145 nan 8.210 nan 0.000 0.421 49 K N 3.806 124.269 120.400 0.106 0.000 2.328 49 K HA 0.564 4.885 4.320 0.001 0.000 0.246 49 K C -1.193 175.543 176.600 0.227 0.000 0.955 49 K CA -0.652 55.717 56.287 0.136 0.000 0.817 49 K CB 1.586 34.072 32.500 -0.024 0.000 1.208 49 K HN 0.332 nan 8.250 nan 0.000 0.432 50 Y N 0.968 121.431 120.300 0.272 0.000 3.037 50 Y HA -0.330 4.221 4.550 0.001 0.000 0.204 50 Y C 1.076 177.018 175.900 0.070 0.000 1.275 50 Y CA 1.099 59.240 58.100 0.068 0.000 1.066 50 Y CB -2.404 36.122 38.460 0.110 0.000 1.305 50 Y HN 1.081 nan 8.280 nan 0.000 0.499 51 A N -1.419 121.476 122.820 0.124 0.000 2.066 51 A HA -0.395 3.925 4.320 0.001 0.000 0.231 51 A C 1.705 179.466 177.584 0.295 0.000 0.465 51 A CA 2.973 55.174 52.037 0.272 0.000 1.110 51 A CB -2.022 17.212 19.000 0.389 0.000 1.434 51 A HN 1.739 nan 8.150 nan 0.000 0.706 52 S N -1.547 114.291 115.700 0.229 0.000 2.820 52 S HA 0.374 4.845 4.470 0.001 0.000 0.265 52 S C 0.059 174.746 174.600 0.144 0.000 1.043 52 S CA 0.467 58.771 58.200 0.173 0.000 1.245 52 S CB 0.046 63.329 63.200 0.139 0.000 1.187 52 S HN 0.737 nan 8.310 nan 0.000 0.673 53 Q N 2.337 122.237 119.800 0.168 0.000 2.296 53 Q HA 0.465 4.806 4.340 0.001 0.000 0.262 53 Q C -0.464 175.603 176.000 0.111 0.000 0.981 53 Q CA -0.100 55.787 55.803 0.140 0.000 0.905 53 Q CB 0.992 29.838 28.738 0.182 0.000 1.186 53 Q HN 0.317 nan 8.270 nan 0.000 0.399 54 S N 2.384 118.134 115.700 0.084 0.000 2.593 54 S HA 0.307 4.777 4.470 0.001 0.000 0.269 54 S C 0.082 174.713 174.600 0.052 0.000 1.334 54 S CA -0.365 57.875 58.200 0.066 0.000 1.015 54 S CB 0.529 63.763 63.200 0.057 0.000 0.912 54 S HN 0.382 nan 8.310 nan 0.000 0.541 55 I N 1.787 122.378 120.570 0.035 0.000 2.465 55 I HA 0.265 4.435 4.170 0.001 0.000 0.291 55 I C 0.567 176.695 176.117 0.018 0.000 1.014 55 I CA -0.453 60.856 61.300 0.016 0.000 1.093 55 I CB 1.550 39.540 38.000 -0.016 0.000 1.267 55 I HN 0.555 nan 8.210 nan 0.000 0.431 56 S N 3.840 119.550 115.700 0.018 0.000 2.537 56 S HA 0.363 4.833 4.470 0.001 0.000 0.286 56 S C 1.151 175.760 174.600 0.016 0.000 1.299 56 S CA 1.008 59.220 58.200 0.019 0.000 1.067 56 S CB 0.221 63.431 63.200 0.018 0.000 0.864 56 S HN 1.144 nan 8.310 nan 0.000 0.494 57 G N 3.714 112.528 108.800 0.022 0.000 2.175 57 G HA2 -0.179 3.782 3.960 0.001 0.000 0.244 57 G HA3 -0.179 3.782 3.960 0.001 0.000 0.244 57 G C 0.021 174.936 174.900 0.026 0.000 0.982 57 G CA 0.087 45.200 45.100 0.022 0.000 0.641 57 G HN 0.632 nan 8.290 nan 0.000 0.527 58 I N 1.498 122.087 120.570 0.031 0.000 2.437 58 I HA 0.388 4.559 4.170 0.001 0.000 0.298 58 I C -1.725 174.462 176.117 0.117 0.000 0.984 58 I CA -2.877 58.449 61.300 0.043 0.000 1.214 58 I CB 0.812 38.810 38.000 -0.004 0.000 1.365 58 I HN -0.160 nan 8.210 nan 0.000 0.469 59 P HA 0.106 nan 4.420 nan 0.000 0.265 59 P C 0.721 178.141 177.300 0.200 0.000 1.187 59 P CA 0.149 63.372 63.100 0.205 0.000 0.766 59 P CB 0.558 32.417 31.700 0.265 0.000 0.820 60 S N 2.077 117.830 115.700 0.088 0.000 2.442 60 S HA -0.166 4.304 4.470 0.001 0.000 0.236 60 S C 1.570 176.176 174.600 0.010 0.000 1.007 60 S CA 0.989 59.221 58.200 0.053 0.000 0.965 60 S CB -0.470 62.741 63.200 0.019 0.000 0.773 60 S HN 0.586 nan 8.310 nan 0.000 0.504 61 R N 0.319 120.780 120.500 -0.065 0.000 2.285 61 R HA 0.026 4.367 4.340 0.001 0.000 0.213 61 R C -0.424 175.680 176.300 -0.327 0.000 1.068 61 R CA 0.627 56.594 56.100 -0.221 0.000 1.004 61 R CB -0.520 29.580 30.300 -0.333 0.000 0.873 61 R HN 0.236 nan 8.270 nan 0.000 0.467 62 F N 1.954 121.868 119.950 -0.060 0.000 2.404 62 F HA 0.298 4.826 4.527 0.001 0.000 0.345 62 F C 0.441 176.195 175.800 -0.077 0.000 1.110 62 F CA -0.312 57.639 58.000 -0.082 0.000 1.130 62 F CB 1.652 40.623 39.000 -0.048 0.000 1.129 62 F HN 0.079 nan 8.300 nan 0.000 0.500 63 S N 1.496 117.227 115.700 0.051 0.000 2.564 63 S HA 0.932 5.403 4.470 0.001 0.000 0.274 63 S C -0.681 173.897 174.600 -0.037 0.000 1.124 63 S CA -0.828 57.382 58.200 0.016 0.000 0.869 63 S CB 1.789 64.982 63.200 -0.012 0.000 1.105 63 S HN 0.899 nan 8.310 nan 0.000 0.472 64 G N -0.165 108.644 108.800 0.016 0.000 2.519 64 G HA2 0.731 4.692 3.960 0.001 0.000 0.307 64 G HA3 0.731 4.692 3.960 0.001 0.000 0.307 64 G C -1.149 173.816 174.900 0.108 0.000 1.266 64 G CA -0.739 44.386 45.100 0.042 0.000 0.970 64 G HN 1.040 nan 8.290 nan 0.000 0.481 65 S N -1.036 114.760 115.700 0.160 0.000 2.570 65 S HA 0.903 5.373 4.470 0.001 0.000 0.270 65 S C -0.174 174.534 174.600 0.179 0.000 1.149 65 S CA 0.696 58.978 58.200 0.136 0.000 0.837 65 S CB 1.448 64.680 63.200 0.054 0.000 1.124 65 S HN 2.592 nan 8.310 nan 0.000 0.465 66 G N 1.144 109.981 108.800 0.062 0.000 2.440 66 G HA2 0.421 4.382 3.960 0.001 0.000 0.684 66 G HA3 0.421 4.382 3.960 0.001 0.000 0.684 66 G C -0.727 174.033 174.900 -0.233 0.000 1.309 66 G CA 0.092 45.089 45.100 -0.173 0.000 0.931 66 G HN 2.091 nan 8.290 nan 0.000 0.612 67 S N -0.978 114.360 115.700 -0.604 0.000 2.578 67 S HA 0.953 5.424 4.470 0.001 0.000 0.272 67 S C 0.977 175.338 174.600 -0.398 0.000 1.145 67 S CA 0.737 58.761 58.200 -0.294 0.000 0.835 67 S CB 1.300 64.466 63.200 -0.058 0.000 1.104 67 S HN 3.148 nan 8.310 nan 0.000 0.458 68 G N 1.767 110.539 108.800 -0.047 0.000 3.031 68 G HA2 -0.324 3.636 3.960 0.001 0.000 0.289 68 G HA3 -0.324 3.636 3.960 0.001 0.000 0.289 68 G C 0.909 175.852 174.900 0.072 0.000 1.393 68 G CA 1.423 46.521 45.100 -0.003 0.000 1.010 68 G HN 2.272 nan 8.290 nan 0.000 0.579 69 T N -2.386 112.131 114.554 -0.061 0.000 2.959 69 T HA 0.440 4.791 4.350 0.001 0.000 0.254 69 T C 0.027 174.735 174.700 0.014 0.000 1.003 69 T CA 1.163 63.308 62.100 0.076 0.000 0.950 69 T CB 0.700 69.594 68.868 0.044 0.000 1.090 69 T HN 0.418 nan 8.240 nan 0.000 0.503 70 D N 1.185 121.397 120.400 -0.312 0.000 2.381 70 D HA 0.632 5.273 4.640 0.001 0.000 0.235 70 D C -1.227 174.763 176.300 -0.517 0.000 1.068 70 D CA -0.379 53.486 54.000 -0.225 0.000 0.832 70 D CB 1.024 41.747 40.800 -0.127 0.000 1.101 70 D HN 0.236 nan 8.370 nan 0.000 0.515 71 F N 0.214 120.236 119.950 0.120 0.000 2.593 71 F HA 0.640 5.168 4.527 0.001 0.000 0.320 71 F C 0.513 176.498 175.800 0.308 0.000 1.060 71 F CA -0.671 57.455 58.000 0.210 0.000 0.940 71 F CB 2.228 41.367 39.000 0.232 0.000 1.268 71 F HN -0.078 nan 8.300 nan 0.000 0.475 72 T N 2.418 117.248 114.554 0.460 0.000 2.933 72 T HA 0.545 4.895 4.350 0.001 0.000 0.305 72 T C -1.837 172.795 174.700 -0.113 0.000 1.092 72 T CA -0.489 61.731 62.100 0.200 0.000 1.008 72 T CB 1.979 70.880 68.868 0.055 0.000 1.102 72 T HN 0.479 nan 8.240 nan 0.000 0.469 73 L N 2.494 123.336 121.223 -0.635 0.000 2.305 73 L HA 0.778 5.119 4.340 0.001 0.000 0.284 73 L C -0.629 175.941 176.870 -0.500 0.000 1.013 73 L CA 0.076 54.332 54.840 -0.974 0.000 0.819 73 L CB 1.488 42.396 42.059 -1.918 0.000 1.227 73 L HN 0.608 nan 8.230 nan 0.000 0.417 74 S N 5.754 121.264 115.700 -0.317 0.000 2.501 74 S HA 0.705 5.176 4.470 0.001 0.000 0.301 74 S C -0.490 173.955 174.600 -0.259 0.000 1.096 74 S CA -0.427 57.628 58.200 -0.241 0.000 1.063 74 S CB 1.310 64.412 63.200 -0.163 0.000 1.042 74 S HN 0.525 nan 8.310 nan 0.000 0.494 75 I N 2.807 123.191 120.570 -0.311 0.000 2.411 75 I HA 0.306 4.477 4.170 0.001 0.000 0.284 75 I C -0.073 175.847 176.117 -0.328 0.000 1.012 75 I CA -0.358 60.671 61.300 -0.450 0.000 1.119 75 I CB 1.330 39.010 38.000 -0.532 0.000 1.261 75 I HN 0.589 nan 8.210 nan 0.000 0.448 76 N N 4.581 123.100 118.700 -0.301 0.000 2.415 76 N HA 0.100 4.841 4.740 0.001 0.000 0.246 76 N C -0.113 175.274 175.510 -0.205 0.000 1.078 76 N CA 0.170 53.097 53.050 -0.205 0.000 0.942 76 N CB 0.473 38.866 38.487 -0.156 0.000 1.140 76 N HN 0.667 nan 8.380 nan 0.000 0.501 77 S N 2.331 117.929 115.700 -0.171 0.000 3.734 77 S HA -0.147 4.324 4.470 0.001 0.000 0.531 77 S C -0.247 174.239 174.600 -0.191 0.000 0.757 77 S CA -0.358 57.754 58.200 -0.147 0.000 1.388 77 S CB -1.215 61.915 63.200 -0.117 0.000 0.878 77 S HN 0.408 nan 8.310 nan 0.000 0.735 78 V N 4.903 124.696 119.914 -0.201 0.000 2.694 78 V HA 0.168 4.289 4.120 0.001 0.000 0.306 78 V C 0.961 176.908 176.094 -0.244 0.000 1.054 78 V CA 0.479 62.625 62.300 -0.257 0.000 1.161 78 V CB 0.707 32.392 31.823 -0.230 0.000 0.916 78 V HN 0.670 nan 8.190 nan 0.000 0.490 79 E N 2.142 122.167 120.200 -0.292 0.000 2.249 79 E HA 0.292 4.642 4.350 0.001 0.000 0.263 79 E C 1.164 177.527 176.600 -0.396 0.000 0.950 79 E CA 0.155 56.415 56.400 -0.234 0.000 0.827 79 E CB 1.687 31.302 29.700 -0.140 0.000 1.220 79 E HN 0.835 nan 8.360 nan 0.000 0.411 80 T N -1.642 112.772 114.554 -0.234 0.000 2.803 80 T HA -0.218 4.133 4.350 0.001 0.000 0.269 80 T C 1.235 175.843 174.700 -0.152 0.000 1.052 80 T CA 1.698 63.690 62.100 -0.180 0.000 1.136 80 T CB -0.223 68.712 68.868 0.111 0.000 0.864 80 T HN 0.623 nan 8.240 nan 0.000 0.467 81 E N 1.184 121.335 120.200 -0.081 0.000 2.472 81 E HA -0.118 4.233 4.350 0.001 0.000 0.200 81 E C 0.962 177.566 176.600 0.007 0.000 1.046 81 E CA 0.955 57.355 56.400 0.001 0.000 0.871 81 E CB -0.271 29.446 29.700 0.029 0.000 0.806 81 E HN 0.465 nan 8.360 nan 0.000 0.533 82 D N 0.337 120.662 120.400 -0.125 0.000 2.348 82 D HA 0.035 4.676 4.640 0.001 0.000 0.211 82 D C -0.264 176.091 176.300 0.092 0.000 0.998 82 D CA 0.172 54.192 54.000 0.032 0.000 0.873 82 D CB -0.063 40.702 40.800 -0.059 0.000 0.925 82 D HN 0.099 nan 8.370 nan 0.000 0.524 83 F N 1.103 121.155 119.950 0.169 0.000 2.538 83 F HA 0.446 4.974 4.527 0.001 0.000 0.371 83 F C 1.572 177.438 175.800 0.110 0.000 1.087 83 F CA 0.173 58.260 58.000 0.145 0.000 1.250 83 F CB 0.687 39.737 39.000 0.084 0.000 1.110 83 F HN -0.044 nan 8.300 nan 0.000 0.570 84 G N 2.662 111.650 108.800 0.314 0.000 2.368 84 G HA2 0.260 4.221 3.960 0.001 0.000 0.269 84 G HA3 0.260 4.221 3.960 0.001 0.000 0.269 84 G C -1.552 173.367 174.900 0.033 0.000 1.291 84 G CA -1.139 44.021 45.100 0.099 0.000 0.903 84 G HN 0.219 nan 8.290 nan 0.000 0.483 85 M N 0.097 119.612 119.600 -0.143 0.000 2.423 85 M HA 0.615 5.096 4.480 0.001 0.000 0.335 85 M C -1.371 174.627 176.300 -0.503 0.000 1.177 85 M CA -0.532 54.627 55.300 -0.236 0.000 1.038 85 M CB 1.115 33.578 32.600 -0.229 0.000 1.641 85 M HN 0.504 nan 8.290 nan 0.000 0.455 86 Y N 1.708 121.847 120.300 -0.269 0.000 2.361 86 Y HA 0.573 5.123 4.550 0.001 0.000 0.337 86 Y C -0.965 174.815 175.900 -0.199 0.000 0.965 86 Y CA -0.496 57.577 58.100 -0.044 0.000 1.091 86 Y CB 1.554 40.091 38.460 0.128 0.000 1.182 86 Y HN 0.444 nan 8.280 nan 0.000 0.450 87 F N 2.204 122.390 119.950 0.393 0.000 2.532 87 F HA 0.628 5.156 4.527 0.001 0.000 0.321 87 F C -0.061 175.871 175.800 0.220 0.000 1.089 87 F CA -1.247 56.924 58.000 0.286 0.000 0.926 87 F CB 1.291 40.412 39.000 0.202 0.000 1.168 87 F HN 0.531 nan 8.300 nan 0.000 0.459 88 c N 1.531 120.180 118.600 0.082 0.000 2.365 88 c HA 0.837 5.407 4.570 0.001 0.000 0.349 88 c C -0.627 173.370 174.090 -0.155 0.000 1.191 88 c CA -0.631 55.421 56.329 -0.462 0.000 2.114 88 c CB 1.442 43.303 42.510 -1.081 0.000 2.367 88 c HN 0.865 nan 8.230 nan 0.000 0.530 89 Q N 1.476 121.090 119.800 -0.309 0.000 2.315 89 Q HA 0.464 4.805 4.340 0.001 0.000 0.273 89 Q C -1.555 174.165 176.000 -0.467 0.000 1.053 89 Q CA -0.029 55.526 55.803 -0.412 0.000 0.817 89 Q CB 2.366 30.816 28.738 -0.480 0.000 1.326 89 Q HN 0.986 nan 8.270 nan 0.000 0.423 90 Q N 0.665 120.194 119.800 -0.453 0.000 2.266 90 Q HA 0.563 4.904 4.340 0.001 0.000 0.261 90 Q C -0.413 175.365 176.000 -0.370 0.000 0.985 90 Q CA -0.387 55.160 55.803 -0.427 0.000 0.873 90 Q CB 1.868 30.414 28.738 -0.321 0.000 1.306 90 Q HN 0.527 nan 8.270 nan 0.000 0.447 91 S N 0.537 116.027 115.700 -0.351 0.000 2.846 91 S HA 0.127 4.598 4.470 0.001 0.000 0.249 91 S C 0.627 175.208 174.600 -0.032 0.000 1.028 91 S CA -0.022 57.899 58.200 -0.464 0.000 1.043 91 S CB -0.263 62.567 63.200 -0.617 0.000 0.990 91 S HN 0.709 nan 8.310 nan 0.000 0.564 92 N N 2.895 121.595 118.700 -0.000 0.000 2.142 92 N HA -0.061 4.680 4.740 0.001 0.000 0.186 92 N C 0.434 176.036 175.510 0.154 0.000 1.023 92 N CA 1.456 54.553 53.050 0.079 0.000 0.852 92 N CB 0.116 38.625 38.487 0.036 0.000 0.998 92 N HN 0.607 nan 8.380 nan 0.000 0.424 93 S N -2.075 113.731 115.700 0.177 0.000 2.549 93 S HA 0.247 4.718 4.470 0.001 0.000 0.280 93 S C -1.332 173.428 174.600 0.267 0.000 1.109 93 S CA -1.007 57.315 58.200 0.204 0.000 0.905 93 S CB 0.688 63.952 63.200 0.105 0.000 1.081 93 S HN 0.291 nan 8.310 nan 0.000 0.477 94 W N 4.288 125.620 121.300 0.053 0.000 2.315 94 W HA 0.421 5.082 4.660 0.002 0.000 0.316 94 W C -2.330 174.162 176.519 -0.045 0.000 1.211 94 W CA -1.775 55.528 57.345 -0.070 0.000 1.201 94 W CB 1.151 30.518 29.460 -0.156 0.000 1.184 94 W HN 0.649 nan 8.180 nan 0.000 0.544 95 P HA 0.091 nan 4.420 nan 0.000 0.279 95 P C -1.071 175.760 177.300 -0.781 0.000 1.239 95 P CA 0.036 62.107 63.100 -1.715 0.000 0.789 95 P CB 0.861 31.798 31.700 -1.272 0.000 0.933 96 Y N 1.013 120.816 120.300 -0.829 0.000 2.597 96 Y HA 0.255 4.806 4.550 0.001 0.000 0.336 96 Y C 1.590 177.219 175.900 -0.452 0.000 1.216 96 Y CA -0.210 57.646 58.100 -0.407 0.000 1.463 96 Y CB -0.143 38.173 38.460 -0.239 0.000 1.303 96 Y HN 0.376 nan 8.280 nan 0.000 0.576 97 T N -0.049 114.360 114.554 -0.243 0.000 2.906 97 T HA 0.770 5.121 4.350 0.001 0.000 0.295 97 T C -1.010 173.480 174.700 -0.350 0.000 1.061 97 T CA -0.918 61.042 62.100 -0.233 0.000 1.000 97 T CB 1.427 70.212 68.868 -0.138 0.000 1.103 97 T HN 0.193 nan 8.240 nan 0.000 0.486 98 F N 0.279 120.176 119.950 -0.089 0.000 2.507 98 F HA 0.700 5.227 4.527 0.001 0.000 0.327 98 F C 1.235 177.024 175.800 -0.018 0.000 1.068 98 F CA -0.490 57.467 58.000 -0.071 0.000 0.965 98 F CB 1.681 40.605 39.000 -0.127 0.000 1.192 98 F HN 1.009 nan 8.300 nan 0.000 0.476 99 G N 0.074 109.019 108.800 0.241 0.000 2.616 99 G HA2 0.383 4.344 3.960 0.001 0.000 0.268 99 G HA3 0.383 4.344 3.960 0.001 0.000 0.268 99 G C 0.941 176.018 174.900 0.295 0.000 1.213 99 G CA -0.277 44.932 45.100 0.182 0.000 0.926 99 G HN 0.922 nan 8.290 nan 0.000 0.523 100 G N -1.375 107.551 108.800 0.211 0.000 2.679 100 G HA2 0.462 4.423 3.960 0.001 0.000 0.212 100 G HA3 0.462 4.423 3.960 0.001 0.000 0.212 100 G C 0.994 176.049 174.900 0.258 0.000 1.137 100 G CA 0.964 46.197 45.100 0.223 0.000 0.787 100 G HN 1.973 nan 8.290 nan 0.000 0.534 101 G N -1.829 107.065 108.800 0.157 0.000 2.719 101 G HA2 0.126 4.087 3.960 0.001 0.000 0.686 101 G HA3 0.126 4.087 3.960 0.001 0.000 0.686 101 G C -0.581 174.244 174.900 -0.125 0.000 1.201 101 G CA -0.347 44.591 45.100 -0.270 0.000 0.768 101 G HN 0.576 nan 8.290 nan 0.000 0.629 102 T N 1.948 116.428 114.554 -0.123 0.000 2.841 102 T HA 0.535 4.886 4.350 0.001 0.000 0.285 102 T C 0.176 174.897 174.700 0.035 0.000 0.991 102 T CA -0.585 61.524 62.100 0.016 0.000 0.966 102 T CB 1.598 70.527 68.868 0.101 0.000 0.962 102 T HN 0.703 nan 8.240 nan 0.000 0.438 103 K N 3.452 123.874 120.400 0.037 0.000 2.248 103 K HA 0.489 4.809 4.320 0.001 0.000 0.281 103 K C -0.967 175.710 176.600 0.128 0.000 1.054 103 K CA -0.751 55.578 56.287 0.070 0.000 0.903 103 K CB 0.573 33.091 32.500 0.029 0.000 1.077 103 K HN 0.329 nan 8.250 nan 0.000 0.474 104 L N 4.574 125.938 121.223 0.236 0.000 2.265 104 L HA 0.343 4.684 4.340 0.001 0.000 0.289 104 L C -1.015 176.045 176.870 0.317 0.000 1.033 104 L CA 0.291 55.298 54.840 0.279 0.000 0.814 104 L CB 1.120 43.398 42.059 0.365 0.000 1.203 104 L HN 0.703 nan 8.230 nan 0.000 0.423 105 E N 4.039 124.316 120.200 0.128 0.000 2.336 105 E HA 0.400 4.750 4.350 0.001 0.000 0.267 105 E C -0.969 175.289 176.600 -0.571 0.000 0.906 105 E CA -1.068 55.190 56.400 -0.237 0.000 0.781 105 E CB 2.892 32.489 29.700 -0.170 0.000 1.261 105 E HN 0.601 nan 8.360 nan 0.000 0.436 106 I N 1.594 121.426 120.570 -1.230 0.000 2.529 106 I HA 0.110 4.281 4.170 0.001 0.000 0.284 106 I C -0.072 175.866 176.117 -0.297 0.000 1.082 106 I CA 0.229 61.008 61.300 -0.868 0.000 1.406 106 I CB 0.345 37.862 38.000 -0.805 0.000 1.405 106 I HN 0.410 nan 8.210 nan 0.000 0.548 107 K N 0.000 120.335 120.400 -0.109 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.253 56.287 -0.056 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