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 2dqe_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 -0.046 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 I N 1.109 121.646 120.570 -0.054 0.000 2.452 2 I HA 0.178 4.349 4.170 0.001 0.000 0.287 2 I C 0.088 176.177 176.117 -0.045 0.000 1.079 2 I CA -0.407 60.868 61.300 -0.040 0.000 1.387 2 I CB 0.814 38.788 38.000 -0.044 0.000 1.404 2 I HN -0.037 nan 8.210 nan 0.000 0.522 3 V N 8.020 127.919 119.914 -0.024 0.000 2.439 3 V HA 0.352 4.472 4.120 0.001 0.000 0.282 3 V C 0.155 176.244 176.094 -0.008 0.000 1.039 3 V CA -0.544 61.747 62.300 -0.015 0.000 0.913 3 V CB 1.539 33.361 31.823 -0.001 0.000 0.983 3 V HN 0.462 nan 8.190 nan 0.000 0.460 4 L N 4.445 125.663 121.223 -0.008 0.000 2.313 4 L HA 0.549 4.890 4.340 0.001 0.000 0.283 4 L C -0.001 176.890 176.870 0.035 0.000 1.013 4 L CA -0.187 54.651 54.840 -0.004 0.000 0.816 4 L CB 1.883 43.912 42.059 -0.050 0.000 1.236 4 L HN 0.575 nan 8.230 nan 0.000 0.419 5 T N 2.733 117.317 114.554 0.051 0.000 2.770 5 T HA 0.376 4.727 4.350 0.001 0.000 0.283 5 T C -0.362 174.394 174.700 0.093 0.000 0.988 5 T CA -0.552 61.590 62.100 0.069 0.000 0.957 5 T CB 1.414 70.319 68.868 0.060 0.000 0.930 5 T HN 0.475 nan 8.240 nan 0.000 0.443 6 Q N 1.876 121.741 119.800 0.109 0.000 2.274 6 Q HA 0.701 5.042 4.340 0.001 0.000 0.260 6 Q C -0.452 175.618 176.000 0.117 0.000 0.974 6 Q CA -0.808 55.080 55.803 0.141 0.000 0.876 6 Q CB 1.789 30.629 28.738 0.169 0.000 1.297 6 Q HN 0.804 nan 8.270 nan 0.000 0.446 7 S N 1.042 116.816 115.700 0.123 0.000 2.541 7 S HA 0.681 5.152 4.470 0.001 0.000 0.271 7 S C -2.858 171.790 174.600 0.080 0.000 1.133 7 S CA -1.356 56.896 58.200 0.087 0.000 0.876 7 S CB 2.067 65.310 63.200 0.071 0.000 1.105 7 S HN 0.346 nan 8.310 nan 0.000 0.470 8 P HA 0.385 nan 4.420 nan 0.000 0.276 8 P C 0.770 178.100 177.300 0.051 0.000 1.261 8 P CA -0.438 62.689 63.100 0.045 0.000 0.800 8 P CB 0.815 32.533 31.700 0.030 0.000 1.066 9 A N 0.936 123.781 122.820 0.043 0.000 1.969 9 A HA 0.032 4.353 4.320 0.001 0.000 0.218 9 A C 1.109 178.713 177.584 0.034 0.000 1.169 9 A CA 1.889 53.951 52.037 0.041 0.000 0.635 9 A CB -1.172 17.850 19.000 0.036 0.000 0.810 9 A HN 0.749 nan 8.150 nan 0.000 0.445 10 T N -3.390 111.181 114.554 0.030 0.000 2.916 10 T HA 0.615 4.966 4.350 0.001 0.000 0.305 10 T C -1.051 173.664 174.700 0.025 0.000 1.119 10 T CA -0.572 61.544 62.100 0.027 0.000 1.008 10 T CB 1.490 70.368 68.868 0.017 0.000 1.129 10 T HN 0.469 nan 8.240 nan 0.000 0.480 11 L N 1.647 122.889 121.223 0.032 0.000 2.476 11 L HA 0.672 5.013 4.340 0.001 0.000 0.269 11 L C -1.037 175.855 176.870 0.037 0.000 0.965 11 L CA -0.452 54.404 54.840 0.027 0.000 0.845 11 L CB 2.135 44.206 42.059 0.020 0.000 1.259 11 L HN 0.881 nan 8.230 nan 0.000 0.403 12 S N 3.466 119.177 115.700 0.019 0.000 2.462 12 S HA 0.731 5.202 4.470 0.001 0.000 0.294 12 S C -0.828 173.794 174.600 0.036 0.000 1.144 12 S CA -0.476 57.729 58.200 0.009 0.000 1.088 12 S CB 1.925 65.112 63.200 -0.023 0.000 1.009 12 S HN 0.462 nan 8.310 nan 0.000 0.484 13 V N 2.938 122.904 119.914 0.086 0.000 3.049 13 V HA 0.601 4.722 4.120 0.001 0.000 0.309 13 V C -0.756 175.431 176.094 0.155 0.000 1.148 13 V CA -0.461 61.903 62.300 0.107 0.000 0.990 13 V CB 2.586 34.477 31.823 0.113 0.000 1.039 13 V HN 0.846 nan 8.190 nan 0.000 0.430 14 T N 6.862 121.477 114.554 0.101 0.000 2.806 14 T HA 0.459 4.809 4.350 0.001 0.000 0.290 14 T C -2.727 172.042 174.700 0.114 0.000 0.966 14 T CA -0.877 61.288 62.100 0.107 0.000 1.060 14 T CB 1.383 70.281 68.868 0.049 0.000 0.927 14 T HN 0.588 nan 8.240 nan 0.000 0.485 15 P HA 0.134 nan 4.420 nan 0.000 0.264 15 P C 1.085 178.391 177.300 0.009 0.000 1.179 15 P CA 1.152 64.290 63.100 0.063 0.000 0.763 15 P CB 0.267 32.017 31.700 0.084 0.000 0.806 16 G N 1.577 110.355 108.800 -0.037 0.000 2.279 16 G HA2 -0.195 3.766 3.960 0.001 0.000 0.223 16 G HA3 -0.195 3.766 3.960 0.001 0.000 0.223 16 G C 0.347 175.218 174.900 -0.048 0.000 1.015 16 G CA -0.412 44.663 45.100 -0.041 0.000 0.621 16 G HN 0.547 nan 8.290 nan 0.000 0.506 17 N N 0.920 119.597 118.700 -0.039 0.000 2.495 17 N HA 0.625 5.366 4.740 0.001 0.000 0.280 17 N C -0.111 175.354 175.510 -0.075 0.000 1.168 17 N CA 0.210 53.234 53.050 -0.043 0.000 0.978 17 N CB 1.424 39.899 38.487 -0.019 0.000 1.191 17 N HN 0.279 nan 8.380 nan 0.000 0.497 18 S N -0.178 115.474 115.700 -0.080 0.000 2.651 18 S HA 0.698 5.169 4.470 0.001 0.000 0.291 18 S C 0.048 174.586 174.600 -0.103 0.000 1.141 18 S CA -0.771 57.363 58.200 -0.111 0.000 1.027 18 S CB 1.418 64.554 63.200 -0.107 0.000 1.043 18 S HN 0.421 nan 8.310 nan 0.000 0.530 19 V N -1.021 118.810 119.914 -0.139 0.000 3.159 19 V HA 0.920 5.041 4.120 0.001 0.000 0.308 19 V C -0.777 175.221 176.094 -0.159 0.000 1.190 19 V CA -0.671 61.552 62.300 -0.128 0.000 1.037 19 V CB 1.920 33.667 31.823 -0.127 0.000 1.060 19 V HN 0.699 nan 8.190 nan 0.000 0.437 20 S N 2.157 117.776 115.700 -0.135 0.000 2.571 20 S HA 0.796 5.267 4.470 0.001 0.000 0.284 20 S C -0.892 173.631 174.600 -0.129 0.000 1.128 20 S CA -0.630 57.483 58.200 -0.146 0.000 0.970 20 S CB 1.367 64.510 63.200 -0.095 0.000 1.039 20 S HN 0.774 nan 8.310 nan 0.000 0.485 21 L N 2.129 123.241 121.223 -0.184 0.000 2.329 21 L HA 0.648 4.989 4.340 0.001 0.000 0.279 21 L C 0.201 177.104 176.870 0.054 0.000 1.014 21 L CA -0.665 54.118 54.840 -0.094 0.000 0.814 21 L CB 1.857 43.810 42.059 -0.176 0.000 1.257 21 L HN 0.576 nan 8.230 nan 0.000 0.424 22 S N 1.651 117.455 115.700 0.173 0.000 2.578 22 S HA 0.568 5.039 4.470 0.001 0.000 0.283 22 S C -0.831 173.994 174.600 0.374 0.000 1.195 22 S CA -0.429 57.928 58.200 0.261 0.000 1.050 22 S CB 1.354 64.644 63.200 0.150 0.000 1.012 22 S HN 0.756 nan 8.310 nan 0.000 0.511 23 c N 6.289 125.124 118.600 0.391 0.000 2.599 23 c HA 0.732 5.303 4.570 0.001 0.000 0.354 23 c C -0.865 173.376 174.090 0.253 0.000 1.092 23 c CA -0.672 55.809 56.329 0.254 0.000 1.280 23 c CB 0.045 42.588 42.510 0.055 0.000 1.829 23 c HN 1.098 nan 8.230 nan 0.000 0.454 24 R N 4.750 125.352 120.500 0.169 0.000 2.599 24 R HA 0.885 5.226 4.340 0.001 0.000 0.295 24 R C -0.599 175.773 176.300 0.120 0.000 0.963 24 R CA -0.337 55.864 56.100 0.167 0.000 0.883 24 R CB 1.619 31.985 30.300 0.108 0.000 1.171 24 R HN 0.786 nan 8.270 nan 0.000 0.450 25 A N 1.567 124.473 122.820 0.143 0.000 2.303 25 A HA 0.334 4.655 4.320 0.001 0.000 0.317 25 A C 0.961 178.581 177.584 0.060 0.000 1.149 25 A CA -0.483 51.603 52.037 0.080 0.000 0.822 25 A CB 1.258 20.314 19.000 0.094 0.000 1.131 25 A HN 0.987 nan 8.150 nan 0.000 0.493 26 S N 0.616 116.336 115.700 0.033 0.000 2.447 26 S HA -0.032 4.439 4.470 0.001 0.000 0.233 26 S C 0.586 175.203 174.600 0.027 0.000 1.006 26 S CA 1.163 59.378 58.200 0.026 0.000 0.957 26 S CB -0.524 62.684 63.200 0.013 0.000 0.773 26 S HN 0.923 nan 8.310 nan 0.000 0.507 27 Q N -0.344 119.476 119.800 0.033 0.000 2.511 27 Q HA 0.610 4.950 4.340 0.001 0.000 0.289 27 Q C -0.992 175.041 176.000 0.055 0.000 1.021 27 Q CA -0.917 54.907 55.803 0.035 0.000 0.785 27 Q CB 1.155 29.908 28.738 0.026 0.000 1.472 27 Q HN -0.011 nan 8.270 nan 0.000 0.411 28 S N 0.609 116.342 115.700 0.055 0.000 2.549 28 S HA 0.202 4.673 4.470 0.001 0.000 0.286 28 S C 0.580 175.230 174.600 0.084 0.000 1.314 28 S CA -0.232 58.014 58.200 0.077 0.000 1.062 28 S CB -0.144 63.090 63.200 0.056 0.000 0.865 28 S HN 0.616 nan 8.310 nan 0.000 0.498 29 I N 2.132 122.779 120.570 0.128 0.000 3.966 29 I HA 0.486 4.657 4.170 0.001 0.000 0.324 29 I C 1.012 177.201 176.117 0.120 0.000 1.517 29 I CA -0.297 61.054 61.300 0.084 0.000 1.117 29 I CB -0.487 37.510 38.000 -0.005 0.000 1.190 29 I HN 0.845 nan 8.210 nan 0.000 0.466 30 G N 4.105 113.001 108.800 0.159 0.000 2.602 30 G HA2 -0.434 3.527 3.960 0.001 0.000 0.310 30 G HA3 -0.434 3.527 3.960 0.001 0.000 0.310 30 G C 0.530 175.584 174.900 0.256 0.000 1.183 30 G CA 0.941 46.136 45.100 0.157 0.000 0.979 30 G HN 0.742 nan 8.290 nan 0.000 0.545 31 N N 1.320 120.142 118.700 0.203 0.000 2.200 31 N HA 0.087 4.828 4.740 0.001 0.000 0.224 31 N C 0.261 175.851 175.510 0.132 0.000 1.179 31 N CA 0.284 53.483 53.050 0.250 0.000 0.877 31 N CB -0.190 38.425 38.487 0.213 0.000 1.072 31 N HN 0.480 nan 8.380 nan 0.000 0.519 32 N N 1.459 120.170 118.700 0.019 0.000 3.243 32 N HA 0.050 4.791 4.740 0.001 0.000 0.310 32 N C -0.914 174.178 175.510 -0.696 0.000 1.313 32 N CA 0.049 52.996 53.050 -0.171 0.000 1.204 32 N CB 0.488 38.971 38.487 -0.007 0.000 1.483 32 N HN 0.296 nan 8.380 nan 0.000 0.553 33 L N 1.897 122.549 121.223 -0.952 0.000 2.381 33 L HA 0.393 4.734 4.340 0.001 0.000 0.274 33 L C -0.989 175.208 176.870 -1.122 0.000 0.988 33 L CA -0.403 53.735 54.840 -1.170 0.000 0.824 33 L CB 1.460 42.583 42.059 -1.561 0.000 1.263 33 L HN 0.283 nan 8.230 nan 0.000 0.410 34 H N 2.878 121.615 119.070 -0.555 0.000 2.679 34 H HA 0.381 4.938 4.556 0.002 0.000 0.367 34 H C -1.509 173.561 175.328 -0.430 0.000 1.162 34 H CA -0.445 55.355 56.048 -0.413 0.000 1.181 34 H CB 1.496 31.026 29.762 -0.386 0.000 1.693 34 H HN 0.574 nan 8.280 nan 0.000 0.538 35 W N 1.231 122.497 121.300 -0.058 0.000 2.587 35 W HA 0.417 5.078 4.660 0.001 0.000 0.324 35 W C -0.895 175.550 176.519 -0.124 0.000 1.040 35 W CA -0.523 56.833 57.345 0.018 0.000 1.222 35 W CB 1.065 30.556 29.460 0.051 0.000 1.381 35 W HN 0.406 nan 8.180 nan 0.000 0.483 36 Y N 1.409 121.942 120.300 0.389 0.000 2.485 36 Y HA 0.371 4.922 4.550 0.001 0.000 0.345 36 Y C 0.070 176.064 175.900 0.156 0.000 0.998 36 Y CA -1.174 57.071 58.100 0.242 0.000 1.059 36 Y CB 2.236 40.850 38.460 0.256 0.000 1.234 36 Y HN 0.300 nan 8.280 nan 0.000 0.461 37 Q N 2.667 122.539 119.800 0.120 0.000 2.309 37 Q HA 0.465 4.806 4.340 0.001 0.000 0.264 37 Q C -1.627 174.332 176.000 -0.068 0.000 1.008 37 Q CA -0.871 54.783 55.803 -0.250 0.000 0.853 37 Q CB 2.055 30.577 28.738 -0.359 0.000 1.314 37 Q HN 0.798 nan 8.270 nan 0.000 0.448 38 Q N 3.042 122.766 119.800 -0.126 0.000 2.263 38 Q HA 0.370 4.711 4.340 0.001 0.000 0.262 38 Q C -1.750 174.223 176.000 -0.046 0.000 0.984 38 Q CA -0.518 55.282 55.803 -0.006 0.000 0.813 38 Q CB 1.708 30.529 28.738 0.137 0.000 1.299 38 Q HN 0.548 nan 8.270 nan 0.000 0.428 39 K N 1.334 121.716 120.400 -0.030 0.000 2.166 39 K HA 0.490 4.811 4.320 0.001 0.000 0.245 39 K C -0.416 176.156 176.600 -0.047 0.000 0.967 39 K CA -0.797 55.476 56.287 -0.023 0.000 0.863 39 K CB 1.664 34.168 32.500 0.007 0.000 1.107 39 K HN 0.533 nan 8.250 nan 0.000 0.436 40 S N 2.385 118.023 115.700 -0.103 0.000 2.561 40 S HA -0.068 4.403 4.470 0.001 0.000 0.294 40 S C 0.035 174.473 174.600 -0.269 0.000 1.294 40 S CA 0.200 58.215 58.200 -0.309 0.000 1.055 40 S CB -0.168 62.758 63.200 -0.457 0.000 0.819 40 S HN 0.772 nan 8.310 nan 0.000 0.503 41 H N -0.464 118.611 119.070 0.010 0.000 2.862 41 H HA -0.131 4.426 4.556 0.002 0.000 0.290 41 H C -0.085 175.246 175.328 0.003 0.000 1.211 41 H CA 1.253 57.304 56.048 0.005 0.000 1.140 41 H CB -1.840 27.927 29.762 0.008 0.000 1.341 41 H HN 0.717 nan 8.280 nan 0.000 0.392 42 E N -0.061 120.170 120.200 0.052 0.000 2.390 42 E HA 0.412 4.763 4.350 0.001 0.000 0.277 42 E C -0.290 176.314 176.600 0.007 0.000 0.939 42 E CA -0.411 56.011 56.400 0.036 0.000 0.769 42 E CB 1.953 31.675 29.700 0.036 0.000 1.251 42 E HN 0.228 nan 8.360 nan 0.000 0.450 43 S N 1.033 116.737 115.700 0.006 0.000 2.592 43 S HA 0.441 4.912 4.470 0.001 0.000 0.271 43 S C -2.384 172.218 174.600 0.005 0.000 1.326 43 S CA -1.199 56.994 58.200 -0.012 0.000 1.024 43 S CB 0.530 63.727 63.200 -0.004 0.000 0.921 43 S HN 0.168 nan 8.310 nan 0.000 0.527 44 P HA 0.233 nan 4.420 nan 0.000 0.268 44 P C -0.584 176.824 177.300 0.180 0.000 1.208 44 P CA -0.235 62.904 63.100 0.066 0.000 0.777 44 P CB 0.371 32.013 31.700 -0.096 0.000 0.875 45 R N 2.392 123.038 120.500 0.243 0.000 2.476 45 R HA 0.415 4.756 4.340 0.001 0.000 0.305 45 R C -1.165 175.196 176.300 0.102 0.000 0.965 45 R CA -1.032 55.160 56.100 0.153 0.000 0.867 45 R CB 0.635 30.949 30.300 0.023 0.000 1.176 45 R HN 0.322 nan 8.270 nan 0.000 0.447 46 L N 6.010 127.202 121.223 -0.051 0.000 2.418 46 L HA 0.155 4.496 4.340 0.001 0.000 0.274 46 L C -0.072 176.639 176.870 -0.265 0.000 1.135 46 L CA 0.582 55.142 54.840 -0.468 0.000 0.870 46 L CB 0.749 42.557 42.059 -0.418 0.000 1.154 46 L HN 0.855 nan 8.230 nan 0.000 0.462 47 L N 5.413 126.484 121.223 -0.253 0.000 2.362 47 L HA 0.303 4.644 4.340 0.001 0.000 0.204 47 L C 0.017 176.836 176.870 -0.085 0.000 1.060 47 L CA 0.104 54.824 54.840 -0.201 0.000 0.827 47 L CB 0.110 42.001 42.059 -0.280 0.000 1.027 47 L HN 0.443 nan 8.230 nan 0.000 0.474 48 I N 0.822 121.389 120.570 -0.005 0.000 2.656 48 I HA 0.256 4.426 4.170 0.001 0.000 0.292 48 I C -0.778 175.390 176.117 0.085 0.000 1.144 48 I CA -0.466 60.888 61.300 0.091 0.000 1.038 48 I CB 2.113 40.244 38.000 0.217 0.000 1.244 48 I HN 0.145 nan 8.210 nan 0.000 0.420 49 K N 4.064 124.518 120.400 0.090 0.000 2.328 49 K HA 0.570 4.891 4.320 0.001 0.000 0.246 49 K C -1.159 175.568 176.600 0.212 0.000 0.955 49 K CA -0.630 55.720 56.287 0.104 0.000 0.817 49 K CB 1.548 34.011 32.500 -0.062 0.000 1.208 49 K HN 0.337 nan 8.250 nan 0.000 0.432 50 Y N 0.992 121.470 120.300 0.296 0.000 3.078 50 Y HA -0.329 4.222 4.550 0.001 0.000 0.202 50 Y C 1.070 177.012 175.900 0.070 0.000 1.322 50 Y CA 1.044 59.193 58.100 0.082 0.000 1.118 50 Y CB -2.437 36.091 38.460 0.113 0.000 1.343 50 Y HN 1.079 nan 8.280 nan 0.000 0.499 51 A N -1.448 121.441 122.820 0.115 0.000 2.066 51 A HA -0.400 3.921 4.320 0.001 0.000 0.231 51 A C 1.731 179.494 177.584 0.299 0.000 0.465 51 A CA 3.065 55.257 52.037 0.259 0.000 1.110 51 A CB -2.026 17.207 19.000 0.388 0.000 1.434 51 A HN 1.739 nan 8.150 nan 0.000 0.706 52 S N -1.573 114.267 115.700 0.234 0.000 2.820 52 S HA 0.363 4.834 4.470 0.001 0.000 0.265 52 S C 0.104 174.792 174.600 0.147 0.000 1.043 52 S CA 0.481 58.788 58.200 0.179 0.000 1.245 52 S CB 0.044 63.332 63.200 0.146 0.000 1.187 52 S HN 0.736 nan 8.310 nan 0.000 0.673 53 Q N 2.355 122.257 119.800 0.170 0.000 2.297 53 Q HA 0.442 4.783 4.340 0.001 0.000 0.267 53 Q C -0.454 175.612 176.000 0.111 0.000 1.006 53 Q CA -0.049 55.839 55.803 0.141 0.000 0.896 53 Q CB 0.914 29.762 28.738 0.183 0.000 1.186 53 Q HN 0.306 nan 8.270 nan 0.000 0.392 54 S N 2.382 118.132 115.700 0.083 0.000 2.593 54 S HA 0.304 4.775 4.470 0.001 0.000 0.269 54 S C 0.092 174.722 174.600 0.050 0.000 1.334 54 S CA -0.351 57.888 58.200 0.065 0.000 1.015 54 S CB 0.516 63.750 63.200 0.056 0.000 0.912 54 S HN 0.380 nan 8.310 nan 0.000 0.541 55 I N 1.873 122.463 120.570 0.032 0.000 2.436 55 I HA 0.247 4.418 4.170 0.001 0.000 0.289 55 I C 0.574 176.700 176.117 0.015 0.000 1.010 55 I CA -0.439 60.869 61.300 0.013 0.000 1.098 55 I CB 1.520 39.508 38.000 -0.020 0.000 1.266 55 I HN 0.564 nan 8.210 nan 0.000 0.434 56 S N 4.033 119.742 115.700 0.016 0.000 2.546 56 S HA 0.312 4.783 4.470 0.001 0.000 0.290 56 S C 1.213 175.822 174.600 0.014 0.000 1.290 56 S CA 1.093 59.304 58.200 0.017 0.000 1.069 56 S CB 0.153 63.362 63.200 0.016 0.000 0.846 56 S HN 1.158 nan 8.310 nan 0.000 0.495 57 G N 3.811 112.623 108.800 0.020 0.000 2.195 57 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 57 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 57 G C 0.082 174.997 174.900 0.024 0.000 0.984 57 G CA 0.122 45.234 45.100 0.020 0.000 0.633 57 G HN 0.654 nan 8.290 nan 0.000 0.525 58 I N 1.753 122.339 120.570 0.027 0.000 2.440 58 I HA 0.370 4.541 4.170 0.001 0.000 0.294 58 I C -1.679 174.506 176.117 0.114 0.000 0.995 58 I CA -2.846 58.478 61.300 0.039 0.000 1.306 58 I CB 0.618 38.614 38.000 -0.006 0.000 1.407 58 I HN -0.146 nan 8.210 nan 0.000 0.501 59 P HA 0.121 nan 4.420 nan 0.000 0.266 59 P C 0.668 178.088 177.300 0.199 0.000 1.195 59 P CA 0.099 63.320 63.100 0.201 0.000 0.768 59 P CB 0.565 32.418 31.700 0.256 0.000 0.838 60 S N 1.957 117.710 115.700 0.089 0.000 2.474 60 S HA -0.147 4.324 4.470 0.001 0.000 0.235 60 S C 1.538 176.147 174.600 0.014 0.000 0.997 60 S CA 0.815 59.049 58.200 0.056 0.000 0.949 60 S CB -0.467 62.746 63.200 0.023 0.000 0.766 60 S HN 0.565 nan 8.310 nan 0.000 0.517 61 R N 0.203 120.668 120.500 -0.058 0.000 2.285 61 R HA 0.049 4.390 4.340 0.001 0.000 0.213 61 R C -0.417 175.703 176.300 -0.300 0.000 1.068 61 R CA 0.581 56.556 56.100 -0.209 0.000 1.004 61 R CB -0.479 29.627 30.300 -0.323 0.000 0.873 61 R HN 0.230 nan 8.270 nan 0.000 0.467 62 F N 1.971 121.885 119.950 -0.061 0.000 2.404 62 F HA 0.309 4.837 4.527 0.001 0.000 0.345 62 F C 0.426 176.182 175.800 -0.075 0.000 1.110 62 F CA -0.318 57.632 58.000 -0.082 0.000 1.130 62 F CB 1.671 40.643 39.000 -0.048 0.000 1.129 62 F HN 0.074 nan 8.300 nan 0.000 0.500 63 S N 1.513 117.250 115.700 0.061 0.000 2.556 63 S HA 0.922 5.393 4.470 0.001 0.000 0.271 63 S C -0.718 173.863 174.600 -0.031 0.000 1.135 63 S CA -0.820 57.394 58.200 0.023 0.000 0.858 63 S CB 1.750 64.947 63.200 -0.004 0.000 1.114 63 S HN 0.907 nan 8.310 nan 0.000 0.468 64 G N 0.369 109.182 108.800 0.022 0.000 2.519 64 G HA2 0.770 4.731 3.960 0.001 0.000 0.307 64 G HA3 0.770 4.731 3.960 0.001 0.000 0.307 64 G C -0.748 174.223 174.900 0.118 0.000 1.266 64 G CA -0.510 44.620 45.100 0.049 0.000 0.970 64 G HN 1.624 nan 8.290 nan 0.000 0.481 65 S N -1.047 114.753 115.700 0.167 0.000 2.638 65 S HA 0.953 5.424 4.470 0.001 0.000 0.274 65 S C -0.087 174.621 174.600 0.181 0.000 1.157 65 S CA 0.005 58.290 58.200 0.142 0.000 0.826 65 S CB 1.701 64.936 63.200 0.058 0.000 1.139 65 S HN 2.661 nan 8.310 nan 0.000 0.474 66 G N 0.042 108.876 108.800 0.056 0.000 2.497 66 G HA2 0.459 4.420 3.960 0.001 0.000 0.686 66 G HA3 0.459 4.420 3.960 0.001 0.000 0.686 66 G C -0.572 174.167 174.900 -0.268 0.000 1.288 66 G CA 0.090 45.076 45.100 -0.189 0.000 0.899 66 G HN 2.441 nan 8.290 nan 0.000 0.608 67 S N -1.203 114.097 115.700 -0.667 0.000 2.595 67 S HA 0.943 5.414 4.470 0.001 0.000 0.270 67 S C 1.113 175.457 174.600 -0.425 0.000 1.145 67 S CA 0.716 58.716 58.200 -0.333 0.000 0.825 67 S CB 1.231 64.394 63.200 -0.062 0.000 1.107 67 S HN 3.136 nan 8.310 nan 0.000 0.461 68 G N 1.582 110.362 108.800 -0.033 0.000 2.889 68 G HA2 -0.351 3.610 3.960 0.001 0.000 0.308 68 G HA3 -0.351 3.610 3.960 0.001 0.000 0.308 68 G C 0.950 175.904 174.900 0.090 0.000 1.248 68 G CA 1.664 46.770 45.100 0.011 0.000 0.982 68 G HN 2.296 nan 8.290 nan 0.000 0.571 69 T N -2.345 112.181 114.554 -0.046 0.000 2.959 69 T HA 0.465 4.816 4.350 0.001 0.000 0.254 69 T C 0.129 174.842 174.700 0.022 0.000 1.003 69 T CA 1.152 63.303 62.100 0.084 0.000 0.950 69 T CB 0.729 69.626 68.868 0.047 0.000 1.090 69 T HN 0.422 nan 8.240 nan 0.000 0.503 70 D N 0.897 121.109 120.400 -0.314 0.000 2.344 70 D HA 0.648 5.289 4.640 0.001 0.000 0.239 70 D C -1.308 174.659 176.300 -0.556 0.000 1.064 70 D CA -0.269 53.589 54.000 -0.236 0.000 0.829 70 D CB 1.068 41.785 40.800 -0.138 0.000 1.129 70 D HN 0.223 nan 8.370 nan 0.000 0.506 71 F N 0.362 120.384 119.950 0.121 0.000 2.588 71 F HA 0.661 5.189 4.527 0.001 0.000 0.314 71 F C 0.275 176.266 175.800 0.318 0.000 1.069 71 F CA -0.711 57.417 58.000 0.213 0.000 0.931 71 F CB 2.340 41.475 39.000 0.226 0.000 1.260 71 F HN -0.021 nan 8.300 nan 0.000 0.465 72 T N 2.454 117.290 114.554 0.470 0.000 2.933 72 T HA 0.566 4.917 4.350 0.001 0.000 0.305 72 T C -1.855 172.793 174.700 -0.088 0.000 1.092 72 T CA -0.510 61.719 62.100 0.215 0.000 1.008 72 T CB 2.063 70.968 68.868 0.062 0.000 1.102 72 T HN 0.479 nan 8.240 nan 0.000 0.469 73 L N 2.340 123.198 121.223 -0.609 0.000 2.313 73 L HA 0.784 5.125 4.340 0.001 0.000 0.283 73 L C -0.648 175.932 176.870 -0.484 0.000 1.013 73 L CA 0.068 54.340 54.840 -0.946 0.000 0.816 73 L CB 1.558 42.513 42.059 -1.840 0.000 1.236 73 L HN 0.622 nan 8.230 nan 0.000 0.419 74 S N 5.703 121.219 115.700 -0.306 0.000 2.503 74 S HA 0.706 5.177 4.470 0.001 0.000 0.301 74 S C -0.524 173.928 174.600 -0.247 0.000 1.087 74 S CA -0.426 57.634 58.200 -0.232 0.000 1.042 74 S CB 1.337 64.444 63.200 -0.155 0.000 1.043 74 S HN 0.518 nan 8.310 nan 0.000 0.489 75 I N 2.770 123.159 120.570 -0.302 0.000 2.411 75 I HA 0.307 4.478 4.170 0.001 0.000 0.284 75 I C -0.067 175.856 176.117 -0.322 0.000 1.012 75 I CA -0.352 60.685 61.300 -0.438 0.000 1.119 75 I CB 1.302 38.982 38.000 -0.533 0.000 1.261 75 I HN 0.589 nan 8.210 nan 0.000 0.448 76 N N 4.580 123.105 118.700 -0.291 0.000 2.415 76 N HA 0.097 4.838 4.740 0.001 0.000 0.246 76 N C -0.170 175.217 175.510 -0.204 0.000 1.078 76 N CA 0.192 53.122 53.050 -0.200 0.000 0.942 76 N CB 0.459 38.856 38.487 -0.150 0.000 1.140 76 N HN 0.662 nan 8.380 nan 0.000 0.501 77 S N 2.211 117.807 115.700 -0.173 0.000 3.772 77 S HA -0.146 4.325 4.470 0.001 0.000 0.595 77 S C -0.249 174.233 174.600 -0.197 0.000 0.670 77 S CA -0.380 57.730 58.200 -0.150 0.000 1.415 77 S CB -1.103 62.026 63.200 -0.119 0.000 0.866 77 S HN 0.405 nan 8.310 nan 0.000 0.842 78 V N 4.990 124.781 119.914 -0.205 0.000 2.694 78 V HA 0.195 4.315 4.120 0.001 0.000 0.306 78 V C 0.883 176.829 176.094 -0.247 0.000 1.054 78 V CA 0.421 62.562 62.300 -0.265 0.000 1.161 78 V CB 0.810 32.489 31.823 -0.239 0.000 0.916 78 V HN 0.667 nan 8.190 nan 0.000 0.490 79 E N 2.022 122.040 120.200 -0.304 0.000 2.244 79 E HA 0.289 4.640 4.350 0.001 0.000 0.266 79 E C 1.142 177.512 176.600 -0.384 0.000 0.914 79 E CA 0.101 56.360 56.400 -0.235 0.000 0.794 79 E CB 1.728 31.340 29.700 -0.145 0.000 1.210 79 E HN 0.840 nan 8.360 nan 0.000 0.414 80 T N -1.477 112.953 114.554 -0.206 0.000 2.778 80 T HA -0.246 4.104 4.350 0.001 0.000 0.269 80 T C 1.227 175.859 174.700 -0.112 0.000 1.050 80 T CA 1.803 63.838 62.100 -0.110 0.000 1.137 80 T CB -0.169 68.778 68.868 0.132 0.000 0.860 80 T HN 0.642 nan 8.240 nan 0.000 0.468 81 E N 1.068 121.221 120.200 -0.078 0.000 2.478 81 E HA -0.092 4.259 4.350 0.001 0.000 0.198 81 E C 0.890 177.491 176.600 0.001 0.000 1.046 81 E CA 0.800 57.201 56.400 0.001 0.000 0.870 81 E CB -0.203 29.514 29.700 0.028 0.000 0.818 81 E HN 0.449 nan 8.360 nan 0.000 0.527 82 D N 0.385 120.701 120.400 -0.140 0.000 2.349 82 D HA 0.037 4.678 4.640 0.001 0.000 0.215 82 D C -0.309 176.033 176.300 0.070 0.000 1.016 82 D CA 0.147 54.158 54.000 0.019 0.000 0.870 82 D CB -0.072 40.687 40.800 -0.067 0.000 0.917 82 D HN 0.112 nan 8.370 nan 0.000 0.524 83 F N 1.174 121.224 119.950 0.166 0.000 2.538 83 F HA 0.446 4.974 4.527 0.001 0.000 0.371 83 F C 1.571 177.435 175.800 0.108 0.000 1.087 83 F CA 0.169 58.254 58.000 0.143 0.000 1.250 83 F CB 0.736 39.784 39.000 0.080 0.000 1.110 83 F HN -0.047 nan 8.300 nan 0.000 0.570 84 G N 2.648 111.634 108.800 0.310 0.000 2.351 84 G HA2 0.260 4.221 3.960 0.001 0.000 0.279 84 G HA3 0.260 4.221 3.960 0.001 0.000 0.279 84 G C -1.545 173.371 174.900 0.027 0.000 1.297 84 G CA -1.158 43.998 45.100 0.094 0.000 0.886 84 G HN 0.215 nan 8.290 nan 0.000 0.493 85 M N 0.078 119.586 119.600 -0.154 0.000 2.367 85 M HA 0.600 5.081 4.480 0.001 0.000 0.339 85 M C -1.331 174.653 176.300 -0.527 0.000 1.177 85 M CA -0.505 54.636 55.300 -0.265 0.000 1.068 85 M CB 1.047 33.461 32.600 -0.309 0.000 1.602 85 M HN 0.497 nan 8.290 nan 0.000 0.457 86 Y N 1.710 121.832 120.300 -0.297 0.000 2.361 86 Y HA 0.569 5.119 4.550 0.001 0.000 0.337 86 Y C -0.955 174.842 175.900 -0.172 0.000 0.965 86 Y CA -0.471 57.591 58.100 -0.063 0.000 1.091 86 Y CB 1.523 40.045 38.460 0.103 0.000 1.182 86 Y HN 0.441 nan 8.280 nan 0.000 0.450 87 F N 2.203 122.399 119.950 0.411 0.000 2.551 87 F HA 0.630 5.158 4.527 0.001 0.000 0.316 87 F C -0.092 175.862 175.800 0.258 0.000 1.089 87 F CA -1.303 56.885 58.000 0.314 0.000 0.915 87 F CB 1.305 40.440 39.000 0.225 0.000 1.186 87 F HN 0.528 nan 8.300 nan 0.000 0.456 88 c N 1.590 120.265 118.600 0.125 0.000 2.397 88 c HA 0.850 5.421 4.570 0.001 0.000 0.343 88 c C -0.648 173.344 174.090 -0.164 0.000 1.188 88 c CA -0.627 55.431 56.329 -0.451 0.000 1.992 88 c CB 1.415 43.270 42.510 -1.093 0.000 2.358 88 c HN 0.877 nan 8.230 nan 0.000 0.518 89 Q N 1.543 121.147 119.800 -0.326 0.000 2.315 89 Q HA 0.482 4.822 4.340 0.001 0.000 0.273 89 Q C -1.553 174.154 176.000 -0.490 0.000 1.053 89 Q CA -0.058 55.477 55.803 -0.447 0.000 0.817 89 Q CB 2.355 30.729 28.738 -0.608 0.000 1.326 89 Q HN 0.977 nan 8.270 nan 0.000 0.423 90 Q N 0.717 120.238 119.800 -0.466 0.000 2.274 90 Q HA 0.534 4.875 4.340 0.001 0.000 0.260 90 Q C -0.429 175.343 176.000 -0.381 0.000 0.974 90 Q CA -0.356 55.185 55.803 -0.435 0.000 0.876 90 Q CB 1.869 30.415 28.738 -0.319 0.000 1.297 90 Q HN 0.541 nan 8.270 nan 0.000 0.446 91 S N 0.682 116.168 115.700 -0.356 0.000 2.749 91 S HA 0.145 4.616 4.470 0.001 0.000 0.246 91 S C 0.553 175.142 174.600 -0.018 0.000 1.023 91 S CA -0.077 57.860 58.200 -0.438 0.000 1.012 91 S CB -0.220 62.681 63.200 -0.499 0.000 0.942 91 S HN 0.696 nan 8.310 nan 0.000 0.531 92 N N 2.046 120.747 118.700 0.000 0.000 2.216 92 N HA 0.052 4.793 4.740 0.001 0.000 0.183 92 N C -0.167 175.430 175.510 0.145 0.000 1.017 92 N CA 1.027 54.122 53.050 0.074 0.000 0.861 92 N CB 0.230 38.733 38.487 0.028 0.000 0.986 92 N HN 0.382 nan 8.380 nan 0.000 0.428 93 S N -1.416 114.385 115.700 0.169 0.000 2.549 93 S HA 0.227 4.698 4.470 0.001 0.000 0.280 93 S C -1.772 172.981 174.600 0.254 0.000 1.109 93 S CA -0.824 57.491 58.200 0.192 0.000 0.905 93 S CB 1.335 64.592 63.200 0.095 0.000 1.081 93 S HN 0.238 nan 8.310 nan 0.000 0.477 94 W N 5.218 126.547 121.300 0.049 0.000 2.315 94 W HA 0.385 5.047 4.660 0.002 0.000 0.316 94 W C -2.418 174.077 176.519 -0.039 0.000 1.211 94 W CA -1.714 55.597 57.345 -0.056 0.000 1.201 94 W CB 0.699 30.080 29.460 -0.132 0.000 1.184 94 W HN 0.470 nan 8.180 nan 0.000 0.544 95 P HA 0.106 nan 4.420 nan 0.000 0.278 95 P C -1.043 175.783 177.300 -0.791 0.000 1.238 95 P CA 0.019 62.074 63.100 -1.742 0.000 0.794 95 P CB 0.917 31.849 31.700 -1.281 0.000 0.955 96 Y N 0.897 120.685 120.300 -0.853 0.000 2.578 96 Y HA 0.287 4.837 4.550 0.001 0.000 0.339 96 Y C 1.567 177.199 175.900 -0.448 0.000 1.231 96 Y CA -0.194 57.660 58.100 -0.410 0.000 1.461 96 Y CB -0.047 38.266 38.460 -0.245 0.000 1.323 96 Y HN 0.401 nan 8.280 nan 0.000 0.590 97 T N -0.349 114.058 114.554 -0.245 0.000 2.903 97 T HA 0.757 5.108 4.350 0.001 0.000 0.299 97 T C -1.078 173.412 174.700 -0.350 0.000 1.093 97 T CA -0.935 61.027 62.100 -0.230 0.000 1.002 97 T CB 1.377 70.161 68.868 -0.140 0.000 1.127 97 T HN 0.194 nan 8.240 nan 0.000 0.488 98 F N 0.315 120.202 119.950 -0.104 0.000 2.507 98 F HA 0.706 5.234 4.527 0.001 0.000 0.327 98 F C 1.256 177.036 175.800 -0.034 0.000 1.068 98 F CA -0.508 57.437 58.000 -0.091 0.000 0.965 98 F CB 1.683 40.586 39.000 -0.161 0.000 1.192 98 F HN 1.014 nan 8.300 nan 0.000 0.476 99 G N 0.057 108.993 108.800 0.227 0.000 2.599 99 G HA2 0.378 4.339 3.960 0.001 0.000 0.264 99 G HA3 0.378 4.339 3.960 0.001 0.000 0.264 99 G C 0.955 176.032 174.900 0.295 0.000 1.200 99 G CA -0.286 44.923 45.100 0.182 0.000 0.896 99 G HN 0.932 nan 8.290 nan 0.000 0.536 100 G N -1.266 107.667 108.800 0.221 0.000 2.679 100 G HA2 0.453 4.414 3.960 0.001 0.000 0.212 100 G HA3 0.453 4.414 3.960 0.001 0.000 0.212 100 G C 1.018 176.104 174.900 0.310 0.000 1.137 100 G CA 0.980 46.221 45.100 0.236 0.000 0.787 100 G HN 1.979 nan 8.290 nan 0.000 0.534 101 G N -1.910 107.044 108.800 0.256 0.000 2.692 101 G HA2 0.125 4.085 3.960 0.001 0.000 0.686 101 G HA3 0.125 4.085 3.960 0.001 0.000 0.686 101 G C -0.569 174.287 174.900 -0.073 0.000 1.243 101 G CA -0.337 44.679 45.100 -0.139 0.000 0.782 101 G HN 0.606 nan 8.290 nan 0.000 0.625 102 T N 1.913 116.410 114.554 -0.095 0.000 2.840 102 T HA 0.522 4.873 4.350 0.001 0.000 0.287 102 T C 0.168 174.891 174.700 0.039 0.000 0.991 102 T CA -0.589 61.527 62.100 0.027 0.000 0.964 102 T CB 1.581 70.512 68.868 0.106 0.000 0.954 102 T HN 0.703 nan 8.240 nan 0.000 0.438 103 K N 3.303 123.725 120.400 0.036 0.000 2.227 103 K HA 0.499 4.820 4.320 0.001 0.000 0.280 103 K C -0.959 175.715 176.600 0.123 0.000 1.041 103 K CA -0.755 55.572 56.287 0.066 0.000 0.905 103 K CB 0.556 33.072 32.500 0.027 0.000 1.068 103 K HN 0.317 nan 8.250 nan 0.000 0.470 104 L N 4.608 125.967 121.223 0.227 0.000 2.280 104 L HA 0.348 4.689 4.340 0.001 0.000 0.287 104 L C -1.077 175.987 176.870 0.323 0.000 1.023 104 L CA 0.261 55.265 54.840 0.273 0.000 0.819 104 L CB 1.138 43.406 42.059 0.347 0.000 1.212 104 L HN 0.704 nan 8.230 nan 0.000 0.420 105 E N 4.021 124.297 120.200 0.127 0.000 2.359 105 E HA 0.411 4.762 4.350 0.001 0.000 0.266 105 E C -0.980 175.273 176.600 -0.578 0.000 0.920 105 E CA -1.063 55.194 56.400 -0.238 0.000 0.788 105 E CB 2.892 32.490 29.700 -0.169 0.000 1.279 105 E HN 0.593 nan 8.360 nan 0.000 0.438 106 I N 1.641 121.499 120.570 -1.187 0.000 2.529 106 I HA 0.111 4.282 4.170 0.001 0.000 0.284 106 I C 0.046 175.982 176.117 -0.301 0.000 1.082 106 I CA 0.115 60.910 61.300 -0.842 0.000 1.406 106 I CB 0.379 37.906 38.000 -0.788 0.000 1.405 106 I HN 0.426 nan 8.210 nan 0.000 0.548 107 K N 0.000 120.327 120.400 -0.122 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 107 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543