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 2aq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYEASRPS QEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 A N 0.862 123.691 122.820 0.015 0.000 1.902 3 A HA 0.367 4.620 4.320 -0.112 0.000 0.217 3 A C 0.841 178.411 177.584 -0.022 0.000 1.181 3 A CA 2.256 54.267 52.037 -0.045 0.000 0.623 3 A CB -0.235 18.734 19.000 -0.051 0.000 0.818 3 A HN 1.664 nan 8.150 nan 0.000 0.443 4 V N -0.252 119.687 119.914 0.042 0.000 2.623 4 V HA 0.477 4.530 4.120 -0.112 0.000 0.304 4 V C -0.906 175.228 176.094 0.068 0.000 1.054 4 V CA -0.505 61.826 62.300 0.052 0.000 0.882 4 V CB 1.893 33.769 31.823 0.088 0.000 1.002 4 V HN 0.221 nan 8.190 nan 0.000 0.424 5 T N 4.782 119.369 114.554 0.056 0.000 2.841 5 T HA 0.522 4.805 4.350 -0.112 0.000 0.285 5 T C -0.705 174.044 174.700 0.083 0.000 0.991 5 T CA -0.549 61.591 62.100 0.068 0.000 0.966 5 T CB 1.581 70.481 68.868 0.054 0.000 0.962 5 T HN 0.668 nan 8.240 nan 0.000 0.438 6 Q N 1.357 121.218 119.800 0.103 0.000 2.274 6 Q HA 0.704 4.977 4.340 -0.112 0.000 0.260 6 Q C -0.674 175.403 176.000 0.129 0.000 0.974 6 Q CA -0.763 55.130 55.803 0.150 0.000 0.876 6 Q CB 2.153 31.001 28.738 0.183 0.000 1.297 6 Q HN 0.550 nan 8.270 nan 0.000 0.446 7 S N 2.459 118.243 115.700 0.140 0.000 2.594 7 S HA 0.589 4.992 4.470 -0.112 0.000 0.296 7 S C -2.498 172.141 174.600 0.064 0.000 1.124 7 S CA -1.493 56.758 58.200 0.086 0.000 1.011 7 S CB 1.171 64.412 63.200 0.069 0.000 1.016 7 S HN 0.395 nan 8.310 nan 0.000 0.485 8 P HA 0.390 nan 4.420 nan 0.000 0.279 8 P C -0.013 177.314 177.300 0.044 0.000 1.282 8 P CA -0.485 62.635 63.100 0.033 0.000 0.788 8 P CB 0.703 32.410 31.700 0.013 0.000 1.139 9 R N -0.773 119.750 120.500 0.038 0.000 2.265 9 R HA 0.236 4.509 4.340 -0.112 0.000 0.194 9 R C 0.676 176.993 176.300 0.029 0.000 0.931 9 R CA 0.351 56.474 56.100 0.039 0.000 1.032 9 R CB -0.142 30.181 30.300 0.039 0.000 0.980 9 R HN 0.500 nan 8.270 nan 0.000 0.497 10 N N 0.860 119.576 118.700 0.025 0.000 2.452 10 N HA 0.165 4.838 4.740 -0.112 0.000 0.277 10 N C -1.891 173.629 175.510 0.017 0.000 1.078 10 N CA -0.240 52.824 53.050 0.024 0.000 0.947 10 N CB 2.664 41.165 38.487 0.023 0.000 1.655 10 N HN -0.062 nan 8.380 nan 0.000 0.490 11 K N 2.177 122.588 120.400 0.017 0.000 2.542 11 K HA 0.470 4.723 4.320 -0.112 0.000 0.259 11 K C -1.744 174.862 176.600 0.010 0.000 0.932 11 K CA -0.590 55.700 56.287 0.005 0.000 0.820 11 K CB 1.868 34.360 32.500 -0.012 0.000 1.345 11 K HN 0.170 nan 8.250 nan 0.000 0.432 12 V N 2.419 122.335 119.914 0.003 0.000 2.459 12 V HA 0.826 4.879 4.120 -0.112 0.000 0.295 12 V C -0.424 175.667 176.094 -0.005 0.000 1.029 12 V CA -0.545 61.758 62.300 0.004 0.000 0.874 12 V CB 1.205 33.031 31.823 0.005 0.000 0.985 12 V HN 0.933 nan 8.190 nan 0.000 0.438 13 A N 4.078 126.894 122.820 -0.005 0.000 2.485 13 A HA 0.949 5.202 4.320 -0.112 0.000 0.292 13 A C -1.147 176.430 177.584 -0.012 0.000 1.147 13 A CA -0.620 51.408 52.037 -0.016 0.000 0.750 13 A CB 2.045 21.028 19.000 -0.028 0.000 1.331 13 A HN 0.569 nan 8.150 nan 0.000 0.419 14 V N 0.254 120.157 119.914 -0.018 0.000 2.769 14 V HA 0.447 4.500 4.120 -0.112 0.000 0.312 14 V C 0.485 176.566 176.094 -0.022 0.000 1.058 14 V CA -0.457 61.833 62.300 -0.016 0.000 0.952 14 V CB 2.034 33.849 31.823 -0.015 0.000 1.019 14 V HN 0.988 nan 8.190 nan 0.000 0.445 15 T N 3.088 117.631 114.554 -0.019 0.000 2.905 15 T HA 0.331 4.614 4.350 -0.112 0.000 0.299 15 T C 1.145 175.827 174.700 -0.030 0.000 1.024 15 T CA 1.392 63.477 62.100 -0.024 0.000 1.151 15 T CB 0.166 69.022 68.868 -0.019 0.000 0.987 15 T HN 1.498 nan 8.240 nan 0.000 0.535 16 G N 2.731 111.507 108.800 -0.040 0.000 2.199 16 G HA2 -0.242 3.651 3.960 -0.112 0.000 0.254 16 G HA3 -0.242 3.651 3.960 -0.112 0.000 0.254 16 G C 0.026 174.898 174.900 -0.046 0.000 0.982 16 G CA 0.274 45.348 45.100 -0.043 0.000 0.632 16 G HN 0.860 nan 8.290 nan 0.000 0.529 17 E N 0.897 121.069 120.200 -0.047 0.000 2.373 17 E HA 0.391 4.674 4.350 -0.112 0.000 0.267 17 E C 0.375 176.935 176.600 -0.066 0.000 1.032 17 E CA -0.516 55.854 56.400 -0.050 0.000 0.889 17 E CB 0.350 30.024 29.700 -0.043 0.000 0.984 17 E HN 0.293 nan 8.360 nan 0.000 0.425 18 K N 3.715 124.075 120.400 -0.066 0.000 2.312 18 K HA 0.206 4.459 4.320 -0.112 0.000 0.287 18 K C -1.395 175.152 176.600 -0.088 0.000 1.062 18 K CA -0.457 55.782 56.287 -0.080 0.000 0.934 18 K CB 0.767 33.225 32.500 -0.070 0.000 1.027 18 K HN 0.276 nan 8.250 nan 0.000 0.478 19 V N 3.984 123.830 119.914 -0.115 0.000 2.487 19 V HA 0.280 4.333 4.120 -0.112 0.000 0.298 19 V C -0.521 175.470 176.094 -0.172 0.000 1.028 19 V CA -0.758 61.463 62.300 -0.131 0.000 0.860 19 V CB 2.016 33.755 31.823 -0.140 0.000 0.991 19 V HN 0.832 nan 8.190 nan 0.000 0.427 20 T N 6.479 120.936 114.554 -0.161 0.000 2.792 20 T HA 0.658 4.941 4.350 -0.112 0.000 0.280 20 T C -0.471 174.099 174.700 -0.217 0.000 0.990 20 T CA -0.359 61.625 62.100 -0.193 0.000 0.960 20 T CB 0.973 69.761 68.868 -0.133 0.000 0.939 20 T HN 0.355 nan 8.240 nan 0.000 0.439 21 L N 2.948 123.964 121.223 -0.346 0.000 2.307 21 L HA 0.706 4.979 4.340 -0.112 0.000 0.284 21 L C 0.471 177.260 176.870 -0.136 0.000 1.023 21 L CA -0.857 53.785 54.840 -0.329 0.000 0.810 21 L CB 1.706 43.354 42.059 -0.685 0.000 1.231 21 L HN 0.664 nan 8.230 nan 0.000 0.423 22 S N 2.127 117.889 115.700 0.103 0.000 2.568 22 S HA 0.653 5.056 4.470 -0.112 0.000 0.302 22 S C -0.887 173.942 174.600 0.380 0.000 1.082 22 S CA -0.637 57.697 58.200 0.223 0.000 1.009 22 S CB 2.034 65.298 63.200 0.105 0.000 1.069 22 S HN 0.772 nan 8.310 nan 0.000 0.500 23 c N 4.109 122.918 118.600 0.347 0.000 2.446 23 c HA 0.619 5.122 4.570 -0.112 0.000 0.329 23 c C -1.220 172.947 174.090 0.128 0.000 1.166 23 c CA -0.234 56.210 56.329 0.191 0.000 1.341 23 c CB 0.746 43.255 42.510 -0.003 0.000 1.970 23 c HN 0.958 nan 8.230 nan 0.000 0.452 24 Q N 3.836 123.685 119.800 0.081 0.000 2.312 24 Q HA 0.464 4.737 4.340 -0.112 0.000 0.263 24 Q C -0.795 175.219 176.000 0.022 0.000 0.995 24 Q CA -0.186 55.650 55.803 0.054 0.000 0.853 24 Q CB 2.448 31.213 28.738 0.044 0.000 1.300 24 Q HN 0.910 nan 8.270 nan 0.000 0.448 25 Q N -0.887 118.912 119.800 -0.003 0.000 2.297 25 Q HA 0.587 4.860 4.340 -0.112 0.000 0.269 25 Q C 0.265 176.218 176.000 -0.077 0.000 1.051 25 Q CA -0.686 55.089 55.803 -0.046 0.000 0.869 25 Q CB 1.271 29.969 28.738 -0.067 0.000 1.346 25 Q HN 0.603 nan 8.270 nan 0.000 0.457 26 T N -3.067 111.411 114.554 -0.126 0.000 3.023 26 T HA 0.169 4.452 4.350 -0.112 0.000 0.253 26 T C 0.512 175.082 174.700 -0.216 0.000 1.038 26 T CA 0.249 62.269 62.100 -0.134 0.000 0.962 26 T CB -0.284 68.526 68.868 -0.098 0.000 1.018 26 T HN 0.642 nan 8.240 nan 0.000 0.521 27 N N 2.030 120.509 118.700 -0.368 0.000 2.461 27 N HA 0.177 4.850 4.740 -0.112 0.000 0.188 27 N C -0.057 175.174 175.510 -0.465 0.000 1.134 27 N CA -0.054 52.656 53.050 -0.566 0.000 0.878 27 N CB -0.403 37.404 38.487 -1.134 0.000 0.972 27 N HN 0.484 nan 8.380 nan 0.000 0.456 28 N N -0.412 118.122 118.700 -0.277 0.000 2.708 28 N HA -0.230 4.443 4.740 -0.112 0.000 0.249 28 N C -1.116 174.343 175.510 -0.085 0.000 1.097 28 N CA 0.231 53.193 53.050 -0.147 0.000 0.710 28 N CB -1.413 37.021 38.487 -0.089 0.000 1.032 28 N HN 0.561 nan 8.380 nan 0.000 0.551 29 H N 0.013 119.053 119.070 -0.051 0.000 2.815 29 H HA 0.093 4.582 4.556 -0.112 0.000 0.350 29 H C 1.281 176.591 175.328 -0.030 0.000 1.080 29 H CA -0.893 55.139 56.048 -0.027 0.000 1.433 29 H CB 0.666 30.423 29.762 -0.008 0.000 1.432 29 H HN 0.182 nan 8.280 nan 0.000 0.592 30 N N 1.852 120.623 118.700 0.118 0.000 2.091 30 N HA -0.180 4.493 4.740 -0.112 0.000 0.193 30 N C -0.334 175.180 175.510 0.008 0.000 1.021 30 N CA 1.270 54.353 53.050 0.056 0.000 0.862 30 N CB -0.189 38.337 38.487 0.064 0.000 1.018 30 N HN 0.620 nan 8.380 nan 0.000 0.429 31 N N -0.058 118.655 118.700 0.022 0.000 2.421 31 N HA 0.434 5.107 4.740 -0.112 0.000 0.285 31 N C -0.583 174.776 175.510 -0.252 0.000 1.027 31 N CA -0.231 52.737 53.050 -0.136 0.000 0.918 31 N CB 1.688 40.174 38.487 -0.002 0.000 1.152 31 N HN -0.046 nan 8.380 nan 0.000 0.485 32 M N 1.791 121.026 119.600 -0.608 0.000 2.619 32 M HA 0.481 4.894 4.480 -0.112 0.000 0.297 32 M C -1.613 174.219 176.300 -0.779 0.000 1.229 32 M CA -0.703 54.280 55.300 -0.528 0.000 0.860 32 M CB 2.141 34.498 32.600 -0.406 0.000 1.741 32 M HN 0.457 nan 8.290 nan 0.000 0.462 33 Y N -0.785 119.510 120.300 -0.008 0.000 2.504 33 Y HA 0.461 4.945 4.550 -0.110 0.000 0.344 33 Y C -1.557 174.340 175.900 -0.006 0.000 1.023 33 Y CA -0.604 57.510 58.100 0.023 0.000 1.020 33 Y CB 1.744 40.083 38.460 -0.203 0.000 1.282 33 Y HN 0.643 nan 8.280 nan 0.000 0.454 34 W N 2.889 124.295 121.300 0.178 0.000 2.600 34 W HA 0.633 5.223 4.660 -0.117 0.000 0.325 34 W C -1.434 175.033 176.519 -0.087 0.000 1.034 34 W CA -0.598 56.788 57.345 0.068 0.000 1.226 34 W CB 1.297 30.720 29.460 -0.061 0.000 1.379 34 W HN 0.400 nan 8.180 nan 0.000 0.466 35 Y N 1.945 122.570 120.300 0.543 0.000 2.562 35 Y HA 0.611 5.095 4.550 -0.111 0.000 0.343 35 Y C 0.211 176.329 175.900 0.362 0.000 1.025 35 Y CA -1.586 56.741 58.100 0.378 0.000 1.082 35 Y CB 1.649 40.317 38.460 0.346 0.000 1.264 35 Y HN 0.302 nan 8.280 nan 0.000 0.478 36 R N 0.714 121.388 120.500 0.290 0.000 2.637 36 R HA 0.665 4.938 4.340 -0.112 0.000 0.291 36 R C -1.359 175.001 176.300 0.100 0.000 0.963 36 R CA -1.205 54.894 56.100 -0.002 0.000 0.901 36 R CB 1.732 31.822 30.300 -0.350 0.000 1.160 36 R HN 0.448 nan 8.270 nan 0.000 0.457 37 Q N 2.077 121.942 119.800 0.108 0.000 2.347 37 Q HA 0.310 4.583 4.340 -0.112 0.000 0.262 37 Q C -1.776 174.266 176.000 0.071 0.000 0.980 37 Q CA -0.194 55.687 55.803 0.130 0.000 0.867 37 Q CB 1.589 30.470 28.738 0.239 0.000 1.242 37 Q HN 0.758 nan 8.270 nan 0.000 0.453 38 D N 1.228 121.685 120.400 0.096 0.000 2.581 38 D HA 0.380 4.953 4.640 -0.112 0.000 0.232 38 D C -0.926 175.451 176.300 0.129 0.000 1.143 38 D CA -0.673 53.396 54.000 0.115 0.000 0.881 38 D CB 1.399 42.291 40.800 0.154 0.000 1.500 38 D HN 0.343 nan 8.370 nan 0.000 0.458 39 T N 0.478 115.073 114.554 0.068 0.000 2.902 39 T HA 0.416 4.699 4.350 -0.112 0.000 0.301 39 T C 1.371 176.001 174.700 -0.118 0.000 1.012 39 T CA 0.830 62.926 62.100 -0.007 0.000 1.151 39 T CB 0.639 69.500 68.868 -0.011 0.000 0.946 39 T HN 0.785 nan 8.240 nan 0.000 0.542 40 G N 2.217 110.904 108.800 -0.188 0.000 2.175 40 G HA2 -0.170 3.723 3.960 -0.112 0.000 0.244 40 G HA3 -0.170 3.723 3.960 -0.112 0.000 0.244 40 G C -0.034 174.524 174.900 -0.571 0.000 0.982 40 G CA -0.291 44.589 45.100 -0.366 0.000 0.641 40 G HN 0.830 nan 8.290 nan 0.000 0.527 41 H N -0.025 119.042 119.070 -0.006 0.000 2.821 41 H HA 0.629 5.177 4.556 -0.014 0.000 0.373 41 H C 0.880 176.195 175.328 -0.021 0.000 1.165 41 H CA -0.112 55.933 56.048 -0.004 0.000 1.154 41 H CB 1.336 31.105 29.762 0.010 0.000 1.765 41 H HN 0.385 nan 8.280 nan 0.000 0.549 42 G N 0.482 109.340 108.800 0.097 0.000 2.570 42 G HA2 0.273 4.167 3.960 -0.112 0.000 0.276 42 G HA3 0.273 4.167 3.960 -0.112 0.000 0.276 42 G C 0.032 174.955 174.900 0.039 0.000 1.346 42 G CA -0.767 44.343 45.100 0.017 0.000 1.034 42 G HN 0.465 nan 8.290 nan 0.000 0.512 43 L N 0.468 121.668 121.223 -0.039 0.000 2.462 43 L HA 0.182 4.455 4.340 -0.112 0.000 0.272 43 L C 0.829 177.781 176.870 0.136 0.000 1.166 43 L CA 0.233 55.075 54.840 0.003 0.000 0.880 43 L CB 0.335 42.248 42.059 -0.244 0.000 1.142 43 L HN 0.385 nan 8.230 nan 0.000 0.473 44 R N 3.189 123.813 120.500 0.206 0.000 2.393 44 R HA 0.396 4.669 4.340 -0.112 0.000 0.310 44 R C -0.806 175.670 176.300 0.293 0.000 0.968 44 R CA -1.119 55.099 56.100 0.196 0.000 0.867 44 R CB 1.835 32.160 30.300 0.042 0.000 1.124 44 R HN 0.314 nan 8.270 nan 0.000 0.450 45 L N 4.521 125.889 121.223 0.242 0.000 2.361 45 L HA 0.177 4.450 4.340 -0.112 0.000 0.278 45 L C 0.479 177.338 176.870 -0.018 0.000 1.113 45 L CA 0.640 55.498 54.840 0.031 0.000 0.849 45 L CB 0.572 42.642 42.059 0.020 0.000 1.155 45 L HN 0.711 nan 8.230 nan 0.000 0.452 46 I N 3.762 124.289 120.570 -0.071 0.000 2.522 46 I HA 0.089 4.192 4.170 -0.112 0.000 0.240 46 I C 0.360 176.242 176.117 -0.391 0.000 1.078 46 I CA 0.209 61.375 61.300 -0.223 0.000 1.422 46 I CB -0.071 37.715 38.000 -0.357 0.000 1.188 46 I HN 0.518 nan 8.210 nan 0.000 0.442 47 H N -1.245 117.899 119.070 0.123 0.000 2.980 47 H HA 0.447 4.937 4.556 -0.109 0.000 0.367 47 H C -1.534 174.015 175.328 0.368 0.000 1.206 47 H CA -0.597 55.565 56.048 0.190 0.000 1.126 47 H CB 2.252 32.108 29.762 0.156 0.000 1.838 47 H HN 0.032 nan 8.280 nan 0.000 0.552 48 Y N -1.133 119.315 120.300 0.247 0.000 2.818 48 Y HA 0.673 5.156 4.550 -0.112 0.000 0.322 48 Y C -0.832 174.844 175.900 -0.375 0.000 1.323 48 Y CA -1.117 56.929 58.100 -0.090 0.000 1.090 48 Y CB 1.579 39.844 38.460 -0.325 0.000 1.328 48 Y HN 0.484 nan 8.280 nan 0.000 0.482 49 S N -0.395 114.855 115.700 -0.750 0.000 2.543 49 S HA 0.419 4.822 4.470 -0.112 0.000 0.271 49 S C -1.574 172.710 174.600 -0.526 0.000 1.148 49 S CA -0.542 57.209 58.200 -0.748 0.000 0.914 49 S CB 0.587 63.173 63.200 -1.023 0.000 1.096 49 S HN 0.642 nan 8.310 nan 0.000 0.471 50 Y N 3.062 123.236 120.300 -0.209 0.000 2.457 50 Y HA 0.514 4.998 4.550 -0.111 0.000 0.263 50 Y C 1.469 177.300 175.900 -0.115 0.000 1.164 50 Y CA 0.403 58.437 58.100 -0.111 0.000 1.274 50 Y CB 0.585 39.027 38.460 -0.031 0.000 1.097 50 Y HN 1.004 nan 8.280 nan 0.000 0.523 51 G N -1.422 107.363 108.800 -0.025 0.000 2.337 51 G HA2 0.206 4.099 3.960 -0.112 0.000 0.298 51 G HA3 0.206 4.099 3.960 -0.112 0.000 0.298 51 G C -1.644 173.221 174.900 -0.057 0.000 1.335 51 G CA -1.035 44.045 45.100 -0.034 0.000 0.875 51 G HN -0.209 nan 8.290 nan 0.000 0.579 52 V N 1.147 121.041 119.914 -0.034 0.000 2.694 52 V HA 0.367 4.420 4.120 -0.112 0.000 0.306 52 V C 1.892 177.976 176.094 -0.017 0.000 1.054 52 V CA 2.167 64.454 62.300 -0.023 0.000 1.161 52 V CB 0.568 32.385 31.823 -0.010 0.000 0.916 52 V HN 2.687 nan 8.190 nan 0.000 0.490 53 G N 3.340 112.133 108.800 -0.011 0.000 2.148 53 G HA2 -0.274 3.619 3.960 -0.112 0.000 0.254 53 G HA3 -0.274 3.619 3.960 -0.112 0.000 0.254 53 G C 0.167 175.056 174.900 -0.018 0.000 0.981 53 G CA 0.366 45.461 45.100 -0.009 0.000 0.670 53 G HN 0.881 nan 8.290 nan 0.000 0.528 54 N N 0.133 118.810 118.700 -0.039 0.000 2.284 54 N HA 0.641 5.314 4.740 -0.112 0.000 0.300 54 N C -0.356 175.087 175.510 -0.111 0.000 1.047 54 N CA 0.534 53.548 53.050 -0.060 0.000 0.821 54 N CB 2.055 40.519 38.487 -0.037 0.000 1.337 54 N HN 0.461 nan 8.380 nan 0.000 0.482 55 T N -0.267 114.217 114.554 -0.116 0.000 2.883 55 T HA 0.519 4.802 4.350 -0.112 0.000 0.301 55 T C -1.287 173.270 174.700 -0.239 0.000 1.158 55 T CA -0.745 61.258 62.100 -0.161 0.000 1.007 55 T CB 2.376 71.242 68.868 -0.003 0.000 1.186 55 T HN 0.348 nan 8.240 nan 0.000 0.499 56 E N 1.116 121.063 120.200 -0.423 0.000 2.314 56 E HA 0.380 4.663 4.350 -0.112 0.000 0.272 56 E C -0.832 175.638 176.600 -0.216 0.000 0.884 56 E CA -0.860 55.244 56.400 -0.494 0.000 0.753 56 E CB 2.507 31.524 29.700 -1.138 0.000 1.213 56 E HN 0.669 nan 8.360 nan 0.000 0.432 57 K N 0.707 121.135 120.400 0.046 0.000 2.355 57 K HA 0.385 4.638 4.320 -0.112 0.000 0.270 57 K C 0.767 177.436 176.600 0.116 0.000 1.003 57 K CA -0.047 56.298 56.287 0.097 0.000 0.957 57 K CB 0.749 33.301 32.500 0.087 0.000 0.939 57 K HN 0.580 nan 8.250 nan 0.000 0.482 58 G N 0.973 109.801 108.800 0.045 0.000 3.022 58 G HA2 -0.022 3.871 3.960 -0.112 0.000 0.157 58 G HA3 -0.022 3.871 3.960 -0.112 0.000 0.157 58 G C 0.108 175.040 174.900 0.055 0.000 1.468 58 G CA -0.213 44.971 45.100 0.140 0.000 1.058 58 G HN 0.587 nan 8.290 nan 0.000 0.581 59 D N -0.146 120.275 120.400 0.036 0.000 2.271 59 D HA 0.002 4.575 4.640 -0.112 0.000 0.206 59 D C 1.345 177.649 176.300 0.006 0.000 0.967 59 D CA 0.765 54.783 54.000 0.029 0.000 0.867 59 D CB 0.417 41.240 40.800 0.038 0.000 0.960 59 D HN 0.393 nan 8.370 nan 0.000 0.509 60 I N -2.105 118.452 120.570 -0.021 0.000 2.953 60 I HA 0.291 4.394 4.170 -0.112 0.000 0.325 60 I C -2.226 173.879 176.117 -0.019 0.000 1.421 60 I CA -1.584 59.712 61.300 -0.006 0.000 0.845 60 I CB 1.662 39.663 38.000 0.001 0.000 2.186 60 I HN -0.346 nan 8.210 nan 0.000 0.604 61 P HA -0.100 nan 4.420 nan 0.000 0.226 61 P C 0.315 177.727 177.300 0.186 0.000 1.153 61 P CA 0.678 63.679 63.100 -0.165 0.000 0.777 61 P CB 0.123 31.708 31.700 -0.190 0.000 0.794 62 D N 0.868 121.366 120.400 0.163 0.000 2.450 62 D HA 0.225 4.798 4.640 -0.112 0.000 0.247 62 D C 1.046 177.399 176.300 0.088 0.000 1.162 62 D CA 1.478 55.554 54.000 0.128 0.000 0.879 62 D CB 0.348 41.194 40.800 0.077 0.000 1.163 62 D HN 0.152 nan 8.370 nan 0.000 0.472 66 E N 0.901 121.144 120.200 0.073 0.000 2.428 66 E HA 0.956 5.239 4.350 -0.112 0.000 0.259 66 E C -1.229 175.204 176.600 -0.278 0.000 0.930 66 E CA -1.488 54.808 56.400 -0.174 0.000 0.823 66 E CB 2.801 32.425 29.700 -0.127 0.000 1.403 66 E HN 0.619 nan 8.360 nan 0.000 0.415 67 A N 0.367 122.983 122.820 -0.340 0.000 2.610 67 A HA 0.696 4.949 4.320 -0.112 0.000 0.291 67 A C -1.487 176.027 177.584 -0.117 0.000 1.086 67 A CA -0.544 51.322 52.037 -0.285 0.000 0.677 67 A CB 2.128 20.946 19.000 -0.303 0.000 1.278 67 A HN 0.286 nan 8.150 nan 0.000 0.414 68 S N -0.720 114.972 115.700 -0.013 0.000 2.614 68 S HA 0.632 5.035 4.470 -0.112 0.000 0.275 68 S C -1.149 173.607 174.600 0.259 0.000 1.161 68 S CA -0.453 57.797 58.200 0.083 0.000 0.969 68 S CB 1.297 64.504 63.200 0.011 0.000 1.059 68 S HN 0.999 nan 8.310 nan 0.000 0.482 69 R N 5.241 125.869 120.500 0.213 0.000 2.664 69 R HA 0.470 4.743 4.340 -0.112 0.000 0.281 69 R C -2.031 174.319 176.300 0.083 0.000 1.383 69 R CA -1.911 54.304 56.100 0.193 0.000 1.563 69 R CB 0.762 31.088 30.300 0.044 0.000 1.131 69 R HN 0.432 nan 8.270 nan 0.000 0.599 70 P HA 0.034 nan 4.420 nan 0.000 0.236 70 P C -0.747 176.570 177.300 0.029 0.000 1.177 70 P CA 0.504 63.630 63.100 0.043 0.000 0.773 70 P CB 0.487 32.209 31.700 0.038 0.000 0.878 71 S N -2.574 113.146 115.700 0.033 0.000 2.588 71 S HA 0.278 4.681 4.470 -0.112 0.000 0.269 71 S C 0.724 175.330 174.600 0.010 0.000 1.157 71 S CA -0.614 57.597 58.200 0.018 0.000 0.824 71 S CB 1.589 64.801 63.200 0.020 0.000 1.126 71 S HN -0.238 nan 8.310 nan 0.000 0.464 72 Q N 1.165 120.962 119.800 -0.004 0.000 2.135 72 Q HA -0.145 4.128 4.340 -0.112 0.000 0.204 72 Q C 1.846 177.837 176.000 -0.015 0.000 0.981 72 Q CA 2.456 58.249 55.803 -0.017 0.000 0.856 72 Q CB -0.148 28.576 28.738 -0.023 0.000 0.902 72 Q HN 0.813 nan 8.270 nan 0.000 0.425 73 E N -0.780 119.419 120.200 -0.002 0.000 2.318 73 E HA -0.078 4.205 4.350 -0.112 0.000 0.193 73 E C 0.121 176.746 176.600 0.040 0.000 0.998 73 E CA 0.240 56.641 56.400 0.000 0.000 0.859 73 E CB 0.104 29.799 29.700 -0.007 0.000 0.812 73 E HN 0.186 nan 8.360 nan 0.000 0.492 74 Q N 0.296 120.139 119.800 0.072 0.000 2.322 74 Q HA 0.395 4.668 4.340 -0.112 0.000 0.265 74 Q C -2.077 174.067 176.000 0.241 0.000 0.985 74 Q CA -0.748 55.133 55.803 0.130 0.000 0.849 74 Q CB 1.096 29.893 28.738 0.099 0.000 1.274 74 Q HN 0.099 nan 8.270 nan 0.000 0.449 75 F N 2.685 122.691 119.950 0.094 0.000 2.553 75 F HA 0.582 5.041 4.527 -0.113 0.000 0.335 75 F C -1.200 174.828 175.800 0.381 0.000 1.148 75 F CA -0.757 57.341 58.000 0.164 0.000 0.963 75 F CB 1.506 40.554 39.000 0.080 0.000 1.217 75 F HN 0.524 nan 8.300 nan 0.000 0.441 76 S N 5.782 121.538 115.700 0.094 0.000 2.565 76 S HA 0.691 5.094 4.470 -0.112 0.000 0.290 76 S C -1.171 173.172 174.600 -0.429 0.000 1.150 76 S CA -0.615 57.546 58.200 -0.064 0.000 1.058 76 S CB 1.983 65.145 63.200 -0.062 0.000 1.032 76 S HN 0.581 nan 8.310 nan 0.000 0.510 77 L N 3.023 123.800 121.223 -0.743 0.000 2.296 77 L HA 0.643 4.917 4.340 -0.112 0.000 0.286 77 L C -1.515 175.042 176.870 -0.522 0.000 1.023 77 L CA -0.372 53.928 54.840 -0.900 0.000 0.812 77 L CB 0.763 41.788 42.059 -1.724 0.000 1.223 77 L HN 0.582 nan 8.230 nan 0.000 0.421 78 I N 5.846 126.235 120.570 -0.301 0.000 2.410 78 I HA 0.325 4.428 4.170 -0.112 0.000 0.286 78 I C -0.964 175.080 176.117 -0.122 0.000 1.009 78 I CA -0.358 60.824 61.300 -0.197 0.000 1.111 78 I CB 1.573 39.481 38.000 -0.154 0.000 1.262 78 I HN 0.329 nan 8.210 nan 0.000 0.443 79 L N 6.878 128.005 121.223 -0.159 0.000 2.268 79 L HA 0.271 4.544 4.340 -0.112 0.000 0.289 79 L C 0.941 177.714 176.870 -0.162 0.000 1.064 79 L CA 0.305 55.027 54.840 -0.198 0.000 0.824 79 L CB 1.347 43.277 42.059 -0.214 0.000 1.202 79 L HN 0.521 nan 8.230 nan 0.000 0.433 80 V N 1.929 121.754 119.914 -0.149 0.000 2.591 80 V HA 0.054 4.107 4.120 -0.112 0.000 0.249 80 V C 0.962 176.996 176.094 -0.100 0.000 1.053 80 V CA 1.248 63.482 62.300 -0.109 0.000 1.068 80 V CB 0.650 32.422 31.823 -0.086 0.000 0.689 80 V HN 0.777 nan 8.190 nan 0.000 0.462 81 S N 0.291 115.923 115.700 -0.113 0.000 2.652 81 S HA 0.695 5.098 4.470 -0.112 0.000 0.252 81 S C -0.216 174.321 174.600 -0.106 0.000 1.219 81 S CA -0.159 57.986 58.200 -0.093 0.000 1.151 81 S CB 0.748 63.905 63.200 -0.072 0.000 1.080 81 S HN 0.703 nan 8.310 nan 0.000 0.481 82 A N 3.593 126.353 122.820 -0.100 0.000 2.531 82 A HA 0.565 4.818 4.320 -0.112 0.000 0.236 82 A C 0.791 178.331 177.584 -0.073 0.000 1.062 82 A CA 0.330 52.307 52.037 -0.100 0.000 0.760 82 A CB -0.104 18.849 19.000 -0.078 0.000 0.995 82 A HN 1.170 nan 8.150 nan 0.000 0.501 83 T N -0.242 114.271 114.554 -0.069 0.000 2.907 83 T HA 0.606 4.889 4.350 -0.112 0.000 0.292 83 T C -2.330 172.364 174.700 -0.011 0.000 1.043 83 T CA -1.788 60.288 62.100 -0.040 0.000 1.003 83 T CB 1.772 70.612 68.868 -0.046 0.000 1.084 83 T HN 0.219 nan 8.240 nan 0.000 0.483 84 P HA -0.207 nan 4.420 nan 0.000 0.218 84 P C 1.812 179.130 177.300 0.030 0.000 1.152 84 P CA 1.794 64.903 63.100 0.015 0.000 0.857 84 P CB -0.100 31.607 31.700 0.011 0.000 0.787 85 S N -1.395 114.321 115.700 0.026 0.000 2.500 85 S HA -0.175 4.228 4.470 -0.112 0.000 0.239 85 S C 1.711 176.357 174.600 0.076 0.000 0.989 85 S CA 0.879 59.105 58.200 0.043 0.000 0.951 85 S CB -1.006 62.214 63.200 0.033 0.000 0.759 85 S HN 0.300 nan 8.310 nan 0.000 0.523 86 Q N 1.269 121.118 119.800 0.081 0.000 2.403 86 Q HA 0.241 4.514 4.340 -0.112 0.000 0.203 86 Q C -0.187 175.959 176.000 0.243 0.000 0.932 86 Q CA -0.147 55.767 55.803 0.184 0.000 0.945 86 Q CB 0.219 29.009 28.738 0.088 0.000 1.045 86 Q HN 0.454 nan 8.270 nan 0.000 0.511 87 S N 0.748 116.531 115.700 0.138 0.000 2.525 87 S HA 0.232 4.635 4.470 -0.112 0.000 0.285 87 S C -0.065 174.587 174.600 0.087 0.000 1.283 87 S CA -0.099 58.175 58.200 0.123 0.000 1.072 87 S CB 0.893 64.135 63.200 0.071 0.000 0.867 87 S HN 0.209 nan 8.310 nan 0.000 0.492 88 S N 1.786 117.531 115.700 0.073 0.000 2.660 88 S HA 0.449 4.852 4.470 -0.112 0.000 0.264 88 S C -1.769 172.783 174.600 -0.079 0.000 1.131 88 S CA -0.710 57.435 58.200 -0.091 0.000 0.846 88 S CB 0.409 63.386 63.200 -0.371 0.000 1.151 88 S HN 0.411 nan 8.310 nan 0.000 0.486 89 V N 2.447 122.276 119.914 -0.141 0.000 2.417 89 V HA 0.572 4.625 4.120 -0.112 0.000 0.291 89 V C -1.474 174.501 176.094 -0.199 0.000 1.024 89 V CA -0.338 61.904 62.300 -0.097 0.000 0.861 89 V CB 1.028 32.845 31.823 -0.011 0.000 0.985 89 V HN 0.758 nan 8.190 nan 0.000 0.436 90 Y N 4.102 124.345 120.300 -0.094 0.000 2.377 90 Y HA 0.696 5.186 4.550 -0.100 0.000 0.339 90 Y C -0.455 175.471 175.900 0.042 0.000 1.011 90 Y CA -0.666 57.517 58.100 0.139 0.000 1.093 90 Y CB 1.825 40.395 38.460 0.184 0.000 1.201 90 Y HN 0.507 nan 8.280 nan 0.000 0.455 91 F N 1.883 122.199 119.950 0.611 0.000 2.529 91 F HA 0.465 4.923 4.527 -0.114 0.000 0.320 91 F C -0.211 175.751 175.800 0.270 0.000 1.118 91 F CA -0.952 57.309 58.000 0.434 0.000 0.915 91 F CB 1.231 40.471 39.000 0.399 0.000 1.161 91 F HN 0.457 nan 8.300 nan 0.000 0.445 92 c N 3.260 121.809 118.600 -0.086 0.000 2.405 92 c HA 0.941 5.444 4.570 -0.112 0.000 0.365 92 c C -0.128 173.910 174.090 -0.087 0.000 1.233 92 c CA -0.097 55.868 56.329 -0.606 0.000 2.230 92 c CB -0.330 41.606 42.510 -0.957 0.000 2.443 92 c HN 0.949 nan 8.230 nan 0.000 0.556 93 A N 3.663 126.426 122.820 -0.095 0.000 2.475 93 A HA 0.820 5.073 4.320 -0.112 0.000 0.301 93 A C -0.374 177.244 177.584 0.057 0.000 1.059 93 A CA -0.148 51.783 52.037 -0.176 0.000 0.710 93 A CB 1.513 20.124 19.000 -0.648 0.000 1.288 93 A HN 1.539 nan 8.150 nan 0.000 0.408 94 S N 0.429 116.196 115.700 0.112 0.000 2.638 94 S HA 0.928 5.331 4.470 -0.112 0.000 0.298 94 S C 0.038 174.819 174.600 0.300 0.000 1.111 94 S CA -0.064 58.281 58.200 0.242 0.000 1.027 94 S CB 1.755 65.122 63.200 0.278 0.000 1.064 94 S HN 2.136 nan 8.310 nan 0.000 0.525 95 G N -0.662 108.275 108.800 0.228 0.000 2.692 95 G HA2 0.634 4.528 3.960 -0.112 0.000 0.291 95 G HA3 0.634 4.528 3.960 -0.112 0.000 0.291 95 G C -1.872 172.904 174.900 -0.207 0.000 1.423 95 G CA -0.581 44.544 45.100 0.041 0.000 0.843 95 G HN 1.425 nan 8.290 nan 0.000 0.486 96 V N 0.729 120.496 119.914 -0.244 0.000 2.711 96 V HA 0.754 4.807 4.120 -0.112 0.000 0.304 96 V C 0.814 176.867 176.094 -0.068 0.000 1.097 96 V CA 1.442 63.635 62.300 -0.177 0.000 0.906 96 V CB 1.126 32.789 31.823 -0.267 0.000 1.015 96 V HN 2.759 nan 8.190 nan 0.000 0.427 97 G N 5.622 114.409 108.800 -0.021 0.000 2.574 97 G HA2 -0.175 3.718 3.960 -0.112 0.000 0.286 97 G HA3 -0.175 3.718 3.960 -0.112 0.000 0.286 97 G C 0.920 175.804 174.900 -0.026 0.000 1.212 97 G CA 0.240 45.331 45.100 -0.014 0.000 0.979 97 G HN 2.161 nan 8.290 nan 0.000 0.557 98 G N -0.125 108.653 108.800 -0.036 0.000 3.233 98 G HA2 0.448 4.341 3.960 -0.112 0.000 0.227 98 G HA3 0.448 4.341 3.960 -0.112 0.000 0.227 98 G C 0.518 175.366 174.900 -0.086 0.000 1.175 98 G CA 1.345 46.412 45.100 -0.055 0.000 0.781 98 G HN 0.975 nan 8.290 nan 0.000 0.542 99 T N 1.263 115.756 114.554 -0.101 0.000 2.767 99 T HA 0.559 4.842 4.350 -0.112 0.000 0.288 99 T C -0.322 174.244 174.700 -0.223 0.000 0.963 99 T CA -0.189 61.801 62.100 -0.183 0.000 1.019 99 T CB 1.985 70.748 68.868 -0.174 0.000 0.923 99 T HN -0.059 nan 8.240 nan 0.000 0.468 100 L N 3.604 124.654 121.223 -0.287 0.000 2.341 100 L HA 0.572 4.845 4.340 -0.112 0.000 0.278 100 L C -0.881 175.770 176.870 -0.365 0.000 1.005 100 L CA -0.979 53.685 54.840 -0.293 0.000 0.818 100 L CB 1.130 42.992 42.059 -0.329 0.000 1.259 100 L HN 0.644 nan 8.230 nan 0.000 0.418 109 G N 0.334 109.351 108.800 0.361 0.000 2.599 109 G HA2 0.475 4.368 3.960 -0.112 0.000 0.264 109 G HA3 0.475 4.368 3.960 -0.112 0.000 0.264 109 G C 0.673 175.812 174.900 0.397 0.000 1.200 109 G CA -0.118 45.153 45.100 0.286 0.000 0.896 109 G HN 1.037 nan 8.290 nan 0.000 0.536 110 A N -0.798 122.183 122.820 0.269 0.000 2.209 110 A HA 0.513 4.766 4.320 -0.112 0.000 0.212 110 A C 1.449 179.160 177.584 0.212 0.000 1.158 110 A CA 1.423 53.617 52.037 0.262 0.000 0.742 110 A CB -0.864 18.231 19.000 0.159 0.000 0.790 110 A HN 2.541 nan 8.150 nan 0.000 0.472 111 G N -2.523 106.283 108.800 0.011 0.000 2.697 111 G HA2 0.178 4.071 3.960 -0.112 0.000 0.686 111 G HA3 0.178 4.071 3.960 -0.112 0.000 0.686 111 G C -0.583 174.185 174.900 -0.220 0.000 1.179 111 G CA -0.377 44.377 45.100 -0.577 0.000 0.765 111 G HN 0.630 nan 8.290 nan 0.000 0.649 112 T N 1.275 115.719 114.554 -0.182 0.000 2.881 112 T HA 0.599 4.882 4.350 -0.112 0.000 0.291 112 T C 0.270 174.992 174.700 0.036 0.000 0.990 112 T CA -0.625 61.480 62.100 0.007 0.000 0.976 112 T CB 1.554 70.488 68.868 0.111 0.000 0.970 112 T HN 0.771 nan 8.240 nan 0.000 0.438 113 R N 3.152 123.672 120.500 0.034 0.000 2.229 113 R HA 0.639 4.912 4.340 -0.112 0.000 0.328 113 R C -1.224 175.130 176.300 0.089 0.000 1.009 113 R CA -0.734 55.401 56.100 0.059 0.000 0.864 113 R CB 0.358 30.679 30.300 0.034 0.000 1.085 113 R HN 0.410 nan 8.270 nan 0.000 0.453 114 L N 3.415 124.725 121.223 0.147 0.000 2.349 114 L HA 0.478 4.751 4.340 -0.112 0.000 0.278 114 L C -1.369 175.566 176.870 0.109 0.000 0.996 114 L CA 0.046 54.964 54.840 0.130 0.000 0.825 114 L CB 2.240 44.415 42.059 0.193 0.000 1.243 114 L HN 0.602 nan 8.230 nan 0.000 0.412 115 S N 4.170 119.908 115.700 0.063 0.000 2.433 115 S HA 0.650 5.053 4.470 -0.112 0.000 0.310 115 S C -0.607 174.014 174.600 0.035 0.000 1.097 115 S CA -0.583 57.646 58.200 0.049 0.000 1.103 115 S CB 1.532 64.752 63.200 0.034 0.000 0.992 115 S HN 0.402 nan 8.310 nan 0.000 0.469 116 V N 5.509 125.444 119.914 0.036 0.000 2.328 116 V HA 0.375 4.428 4.120 -0.112 0.000 0.278 116 V C 0.028 176.129 176.094 0.012 0.000 1.021 116 V CA -0.475 61.836 62.300 0.018 0.000 0.838 116 V CB 0.356 32.190 31.823 0.018 0.000 0.999 116 V HN 0.748 nan 8.190 nan 0.000 0.447 117 L N 0.000 121.226 121.223 0.005 0.000 2.949 117 L HA 0.000 4.273 4.340 -0.112 0.000 0.249 117 L CA 0.000 54.843 54.840 0.005 0.000 0.813 117 L CB 0.000 42.061 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502