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 1yi2_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 2 W N 3.343 124.644 121.300 0.001 0.000 2.261 2 W HA 0.551 5.211 4.660 0.000 0.000 0.323 2 W C -0.716 175.803 176.519 -0.001 0.000 1.243 2 W CA -0.414 56.933 57.345 0.003 0.000 1.210 2 W CB -0.067 29.395 29.460 0.004 0.000 1.149 2 W HN 0.515 nan 8.180 nan 0.000 0.562 3 D N 1.697 122.230 120.400 0.222 0.000 2.283 3 D HA 0.124 4.764 4.640 0.000 0.000 0.248 3 D C 1.191 177.653 176.300 0.269 0.000 1.072 3 D CA -0.482 53.579 54.000 0.103 0.000 0.929 3 D CB 2.784 43.633 40.800 0.082 0.000 1.182 3 D HN 0.125 nan 8.370 nan 0.000 0.433 4 V N 1.304 121.298 119.914 0.134 0.000 2.323 4 V HA -0.084 4.036 4.120 0.000 0.000 0.244 4 V C 1.219 177.394 176.094 0.134 0.000 1.041 4 V CA 0.985 63.413 62.300 0.213 0.000 1.025 4 V CB -0.101 31.767 31.823 0.076 0.000 0.656 4 V HN 0.454 nan 8.190 nan 0.000 0.451 5 I N 0.294 120.895 120.570 0.050 0.000 2.342 5 I HA 0.176 4.346 4.170 0.000 0.000 0.291 5 I C 1.079 177.243 176.117 0.078 0.000 1.010 5 I CA 0.047 61.354 61.300 0.011 0.000 1.308 5 I CB 1.413 39.362 38.000 -0.084 0.000 1.400 5 I HN 0.084 nan 8.210 nan 0.000 0.488 6 K N 4.052 124.496 120.400 0.074 0.000 2.078 6 K HA 0.103 4.423 4.320 0.000 0.000 0.203 6 K C -0.357 176.375 176.600 0.219 0.000 1.043 6 K CA 0.684 57.038 56.287 0.111 0.000 0.960 6 K CB 0.268 32.794 32.500 0.043 0.000 0.761 6 K HN 0.809 nan 8.250 nan 0.000 0.448 7 H N -3.346 115.855 119.070 0.219 0.000 2.919 7 H HA 0.253 4.809 4.556 0.000 0.000 0.270 7 H C -3.276 172.238 175.328 0.309 0.000 1.412 7 H CA -1.841 54.351 56.048 0.239 0.000 1.261 7 H CB 0.369 30.213 29.762 0.137 0.000 1.850 7 H HN -0.244 nan 8.280 nan 0.000 0.478 8 P HA 0.080 nan 4.420 nan 0.000 0.271 8 P C -0.630 176.769 177.300 0.165 0.000 1.220 8 P CA 0.026 63.186 63.100 0.099 0.000 0.768 8 P CB 0.267 31.982 31.700 0.026 0.000 0.848 9 H N 4.254 123.276 119.070 -0.079 0.000 2.969 9 H HA 0.214 4.770 4.556 0.000 0.000 0.269 9 H C -0.840 174.452 175.328 -0.060 0.000 1.223 9 H CA -0.200 55.843 56.048 -0.008 0.000 1.400 9 H CB 0.175 29.905 29.762 -0.054 0.000 1.500 9 H HN 0.107 nan 8.280 nan 0.000 0.486 10 V N 6.709 126.539 119.914 -0.140 0.000 2.333 10 V HA 0.450 4.570 4.120 0.000 0.000 0.274 10 V C -0.467 175.541 176.094 -0.143 0.000 1.028 10 V CA 0.214 62.449 62.300 -0.108 0.000 0.851 10 V CB 0.937 32.712 31.823 -0.081 0.000 1.000 10 V HN 0.964 nan 8.190 nan 0.000 0.456 11 T N 1.444 115.958 114.554 -0.067 0.000 2.792 11 T HA 0.489 4.839 4.350 0.000 0.000 0.303 11 T C 0.556 175.240 174.700 -0.028 0.000 1.310 11 T CA -0.162 61.910 62.100 -0.046 0.000 1.007 11 T CB 1.636 70.508 68.868 0.007 0.000 1.335 11 T HN 0.459 nan 8.240 nan 0.000 0.504 12 E N 1.002 121.184 120.200 -0.029 0.000 2.065 12 E HA -0.167 4.183 4.350 0.000 0.000 0.201 12 E C 1.908 178.480 176.600 -0.047 0.000 1.016 12 E CA 1.751 58.126 56.400 -0.042 0.000 0.818 12 E CB -0.191 29.491 29.700 -0.031 0.000 0.749 12 E HN 0.744 nan 8.360 nan 0.000 0.453 13 K N 0.471 120.862 120.400 -0.016 0.000 2.152 13 K HA -0.118 4.202 4.320 0.000 0.000 0.206 13 K C 2.096 178.679 176.600 -0.029 0.000 1.048 13 K CA 1.209 57.487 56.287 -0.016 0.000 0.933 13 K CB -0.168 32.337 32.500 0.007 0.000 0.721 13 K HN 0.185 nan 8.250 nan 0.000 0.447 14 A N 0.803 123.620 122.820 -0.005 0.000 1.930 14 A HA -0.146 4.174 4.320 0.000 0.000 0.217 14 A C 2.019 179.555 177.584 -0.080 0.000 1.175 14 A CA 1.319 53.345 52.037 -0.019 0.000 0.627 14 A CB -0.332 18.696 19.000 0.048 0.000 0.815 14 A HN 0.255 nan 8.150 nan 0.000 0.443 15 M N 0.477 120.017 119.600 -0.100 0.000 2.077 15 M HA -0.096 4.384 4.480 0.000 0.000 0.261 15 M C 1.723 177.883 176.300 -0.232 0.000 1.070 15 M CA 1.176 56.386 55.300 -0.151 0.000 1.125 15 M CB -1.889 30.621 32.600 -0.151 0.000 1.339 15 M HN 0.397 nan 8.290 nan 0.000 0.409 16 N N 1.148 119.691 118.700 -0.262 0.000 2.094 16 N HA -0.192 4.548 4.740 0.000 0.000 0.191 16 N C 1.303 176.686 175.510 -0.212 0.000 1.023 16 N CA 1.659 54.474 53.050 -0.393 0.000 0.857 16 N CB -0.611 37.758 38.487 -0.197 0.000 1.013 16 N HN 0.353 nan 8.380 nan 0.000 0.426 17 D N 0.438 120.780 120.400 -0.096 0.000 2.178 17 D HA -0.095 4.545 4.640 0.000 0.000 0.201 17 D C 1.953 178.228 176.300 -0.041 0.000 0.980 17 D CA 0.517 54.497 54.000 -0.034 0.000 0.842 17 D CB -0.097 40.679 40.800 -0.038 0.000 0.948 17 D HN 0.291 nan 8.370 nan 0.000 0.472 18 M N 0.059 119.604 119.600 -0.092 0.000 2.134 18 M HA -0.116 4.364 4.480 0.000 0.000 0.262 18 M C 0.940 177.203 176.300 -0.060 0.000 1.076 18 M CA 1.439 56.691 55.300 -0.080 0.000 1.143 18 M CB 0.218 32.755 32.600 -0.105 0.000 1.346 18 M HN -0.188 nan 8.290 nan 0.000 0.421 19 D N -0.240 120.073 120.400 -0.146 0.000 2.183 19 D HA -0.081 4.559 4.640 0.000 0.000 0.203 19 D C 1.653 178.067 176.300 0.190 0.000 0.969 19 D CA 1.408 55.348 54.000 -0.101 0.000 0.842 19 D CB -0.116 40.474 40.800 -0.350 0.000 0.957 19 D HN 0.481 nan 8.370 nan 0.000 0.484 20 F N -0.242 119.702 119.950 -0.011 0.000 2.717 20 F HA 0.200 4.727 4.527 0.000 0.000 0.297 20 F C 1.732 177.527 175.800 -0.008 0.000 1.113 20 F CA -0.067 57.928 58.000 -0.008 0.000 1.319 20 F CB 0.686 39.681 39.000 -0.008 0.000 1.097 20 F HN -0.222 nan 8.300 nan 0.000 0.595 21 Q N -0.383 119.515 119.800 0.165 0.000 2.073 21 Q HA 0.078 4.418 4.340 0.000 0.000 0.215 21 Q C -0.369 175.661 176.000 0.051 0.000 0.776 21 Q CA -0.152 55.705 55.803 0.091 0.000 1.008 21 Q CB 0.686 29.468 28.738 0.073 0.000 1.196 21 Q HN 0.131 nan 8.270 nan 0.000 0.458 22 N N 1.837 120.564 118.700 0.045 0.000 2.740 22 N HA -0.164 4.576 4.740 0.000 0.000 0.248 22 N C -1.485 174.030 175.510 0.008 0.000 1.062 22 N CA 0.933 53.997 53.050 0.024 0.000 0.704 22 N CB -0.502 38.002 38.487 0.029 0.000 0.968 22 N HN 0.187 nan 8.380 nan 0.000 0.547 23 K N 0.205 120.600 120.400 -0.007 0.000 2.259 23 K HA 0.578 4.898 4.320 0.000 0.000 0.252 23 K C -0.368 176.191 176.600 -0.068 0.000 0.936 23 K CA -0.703 55.571 56.287 -0.022 0.000 0.810 23 K CB 1.590 34.080 32.500 -0.016 0.000 1.143 23 K HN 0.052 nan 8.250 nan 0.000 0.427 24 L N 2.753 123.925 121.223 -0.084 0.000 2.346 24 L HA 0.379 4.719 4.340 0.000 0.000 0.276 24 L C -0.421 176.279 176.870 -0.282 0.000 1.006 24 L CA -0.820 53.882 54.840 -0.230 0.000 0.817 24 L CB 1.875 43.785 42.059 -0.247 0.000 1.272 24 L HN 0.471 nan 8.230 nan 0.000 0.421 25 Q N 2.775 122.331 119.800 -0.407 0.000 2.282 25 Q HA 0.608 4.948 4.340 0.000 0.000 0.260 25 Q C -1.500 174.206 176.000 -0.489 0.000 0.964 25 Q CA -0.419 55.210 55.803 -0.290 0.000 0.880 25 Q CB 2.440 31.084 28.738 -0.156 0.000 1.286 25 Q HN 0.354 nan 8.270 nan 0.000 0.445 26 F N 0.104 120.036 119.950 -0.031 0.000 2.603 26 F HA 0.644 5.171 4.527 0.000 0.000 0.317 26 F C -0.237 175.515 175.800 -0.080 0.000 1.066 26 F CA -1.147 56.832 58.000 -0.035 0.000 0.941 26 F CB 1.603 40.577 39.000 -0.044 0.000 1.291 26 F HN 0.501 nan 8.300 nan 0.000 0.472 27 A N 1.868 124.703 122.820 0.026 0.000 2.260 27 A HA 0.739 5.059 4.320 0.000 0.000 0.314 27 A C -0.773 176.775 177.584 -0.060 0.000 1.257 27 A CA -0.517 51.441 52.037 -0.131 0.000 0.871 27 A CB 0.329 18.989 19.000 -0.566 0.000 1.166 27 A HN 0.815 nan 8.150 nan 0.000 0.522 28 V N 0.112 120.021 119.914 -0.008 0.000 3.046 28 V HA 0.559 4.679 4.120 0.000 0.000 0.316 28 V C -0.123 175.970 176.094 -0.002 0.000 1.104 28 V CA -1.119 61.190 62.300 0.016 0.000 1.006 28 V CB 1.709 33.551 31.823 0.033 0.000 1.058 28 V HN 0.780 nan 8.190 nan 0.000 0.440 29 D N 2.132 122.546 120.400 0.023 0.000 2.425 29 D HA -0.008 4.632 4.640 0.000 0.000 0.247 29 D C 0.787 176.979 176.300 -0.180 0.000 1.147 29 D CA 0.439 54.381 54.000 -0.096 0.000 0.879 29 D CB 1.372 42.105 40.800 -0.112 0.000 1.179 29 D HN 0.878 nan 8.370 nan 0.000 0.456 30 D N 3.357 123.628 120.400 -0.216 0.000 2.392 30 D HA -0.158 4.482 4.640 0.000 0.000 0.228 30 D C 0.850 177.013 176.300 -0.227 0.000 1.003 30 D CA 0.397 54.289 54.000 -0.179 0.000 0.917 30 D CB -0.004 40.712 40.800 -0.140 0.000 0.890 30 D HN 0.429 nan 8.370 nan 0.000 0.532 31 R N 0.109 120.358 120.500 -0.418 0.000 2.362 31 R HA 0.333 4.673 4.340 0.000 0.000 0.227 31 R C 0.617 176.866 176.300 -0.085 0.000 0.905 31 R CA -0.100 55.786 56.100 -0.356 0.000 1.067 31 R CB 0.707 30.594 30.300 -0.689 0.000 1.078 31 R HN 0.054 nan 8.270 nan 0.000 0.516 32 A N 1.848 124.654 122.820 -0.024 0.000 2.328 32 A HA 0.349 4.669 4.320 0.000 0.000 0.284 32 A C 0.488 178.122 177.584 0.085 0.000 1.160 32 A CA -0.454 51.687 52.037 0.174 0.000 0.818 32 A CB 0.584 19.713 19.000 0.215 0.000 1.087 32 A HN 0.269 nan 8.150 nan 0.000 0.504 33 S N 2.346 118.102 115.700 0.094 0.000 2.669 33 S HA 0.295 4.765 4.470 0.000 0.000 0.270 33 S C 0.851 175.476 174.600 0.041 0.000 1.225 33 S CA -0.337 57.895 58.200 0.053 0.000 0.991 33 S CB 0.859 64.089 63.200 0.050 0.000 0.987 33 S HN 0.652 nan 8.310 nan 0.000 0.552 34 K N 0.763 121.179 120.400 0.026 0.000 2.063 34 K HA -0.072 4.248 4.320 0.000 0.000 0.208 34 K C 2.238 178.850 176.600 0.019 0.000 1.048 34 K CA 1.451 57.751 56.287 0.020 0.000 0.928 34 K CB -0.957 31.552 32.500 0.015 0.000 0.713 34 K HN 0.817 nan 8.250 nan 0.000 0.442 35 G N 1.436 110.248 108.800 0.020 0.000 2.422 35 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 35 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 35 G C 1.153 176.062 174.900 0.014 0.000 1.146 35 G CA 0.693 45.803 45.100 0.016 0.000 0.769 35 G HN 0.352 nan 8.290 nan 0.000 0.547 36 E N 0.035 120.251 120.200 0.025 0.000 2.107 36 E HA -0.028 4.322 4.350 0.000 0.000 0.191 36 E C 2.667 179.274 176.600 0.012 0.000 0.982 36 E CA 0.646 57.060 56.400 0.023 0.000 0.809 36 E CB -0.081 29.654 29.700 0.059 0.000 0.756 36 E HN 0.295 nan 8.360 nan 0.000 0.459 37 V N 1.711 121.636 119.914 0.018 0.000 2.490 37 V HA -0.271 3.849 4.120 0.000 0.000 0.250 37 V C 2.319 178.394 176.094 -0.033 0.000 1.061 37 V CA 1.786 64.080 62.300 -0.010 0.000 1.064 37 V CB -0.728 31.098 31.823 0.005 0.000 0.670 37 V HN 0.300 nan 8.190 nan 0.000 0.461 38 A N 0.208 123.022 122.820 -0.010 0.000 1.841 38 A HA -0.221 4.099 4.320 0.000 0.000 0.214 38 A C 2.046 179.623 177.584 -0.012 0.000 1.195 38 A CA 1.921 53.953 52.037 -0.008 0.000 0.611 38 A CB -0.697 18.305 19.000 0.004 0.000 0.835 38 A HN 0.519 nan 8.150 nan 0.000 0.443 39 D N 0.262 120.655 120.400 -0.010 0.000 2.108 39 D HA -0.163 4.477 4.640 0.000 0.000 0.190 39 D C 2.298 178.587 176.300 -0.018 0.000 0.995 39 D CA 1.829 55.822 54.000 -0.012 0.000 0.834 39 D CB -0.861 39.930 40.800 -0.016 0.000 0.967 39 D HN 0.399 nan 8.370 nan 0.000 0.446 40 A N 0.961 123.761 122.820 -0.033 0.000 1.929 40 A HA -0.266 4.054 4.320 0.000 0.000 0.221 40 A C 2.636 180.203 177.584 -0.029 0.000 1.211 40 A CA 2.542 54.553 52.037 -0.044 0.000 0.657 40 A CB -1.085 17.878 19.000 -0.062 0.000 0.827 40 A HN 0.194 nan 8.150 nan 0.000 0.462 41 V N -0.021 119.857 119.914 -0.060 0.000 2.343 41 V HA -0.267 3.853 4.120 0.000 0.000 0.247 41 V C 2.374 178.539 176.094 0.119 0.000 1.051 41 V CA 2.271 64.555 62.300 -0.028 0.000 1.036 41 V CB -0.932 30.804 31.823 -0.145 0.000 0.654 41 V HN 0.671 nan 8.190 nan 0.000 0.451 42 E N 0.043 120.277 120.200 0.058 0.000 2.106 42 E HA -0.210 4.140 4.350 0.000 0.000 0.192 42 E C 2.131 178.770 176.600 0.065 0.000 0.984 42 E CA 1.264 57.705 56.400 0.068 0.000 0.806 42 E CB -0.129 29.592 29.700 0.034 0.000 0.750 42 E HN 0.707 nan 8.360 nan 0.000 0.458 43 E N 0.410 120.631 120.200 0.035 0.000 2.285 43 E HA -0.099 4.251 4.350 0.000 0.000 0.194 43 E C 2.044 178.633 176.600 -0.018 0.000 0.997 43 E CA 0.447 56.849 56.400 0.004 0.000 0.845 43 E CB 0.184 29.874 29.700 -0.016 0.000 0.782 43 E HN 0.126 nan 8.360 nan 0.000 0.491 44 Q N -0.785 119.012 119.800 -0.005 0.000 2.339 44 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 44 Q C 0.759 176.543 176.000 -0.359 0.000 0.925 44 Q CA 0.935 56.627 55.803 -0.185 0.000 0.898 44 Q CB 0.461 29.060 28.738 -0.233 0.000 1.013 44 Q HN 0.421 nan 8.270 nan 0.000 0.504 45 Y N -0.170 120.131 120.300 0.003 0.000 2.500 45 Y HA 0.184 4.734 4.550 0.000 0.000 0.246 45 Y C -0.144 175.771 175.900 0.024 0.000 1.146 45 Y CA -0.866 57.251 58.100 0.029 0.000 1.230 45 Y CB 0.743 39.241 38.460 0.064 0.000 1.214 45 Y HN -0.019 nan 8.280 nan 0.000 0.526 46 D N 1.750 122.228 120.400 0.130 0.000 3.082 46 D HA -0.126 4.514 4.640 0.000 0.000 0.234 46 D C -0.704 175.651 176.300 0.093 0.000 1.159 46 D CA 1.091 55.139 54.000 0.081 0.000 0.875 46 D CB -0.710 40.120 40.800 0.050 0.000 0.946 46 D HN 0.261 nan 8.370 nan 0.000 0.411 47 V N -0.963 119.006 119.914 0.091 0.000 3.181 47 V HA 0.804 4.924 4.120 0.000 0.000 0.307 47 V C -0.016 176.109 176.094 0.051 0.000 1.310 47 V CA -0.619 61.724 62.300 0.072 0.000 1.067 47 V CB 2.280 34.153 31.823 0.084 0.000 1.081 47 V HN 0.136 nan 8.190 nan 0.000 0.453 48 T N 1.297 115.875 114.554 0.040 0.000 2.809 48 T HA 0.588 4.938 4.350 0.000 0.000 0.296 48 T C -0.452 174.265 174.700 0.028 0.000 1.015 48 T CA -0.216 61.902 62.100 0.030 0.000 0.954 48 T CB 1.071 69.954 68.868 0.025 0.000 0.950 48 T HN 0.716 nan 8.240 nan 0.000 0.450 49 V N 4.661 124.590 119.914 0.026 0.000 2.455 49 V HA 0.152 4.272 4.120 0.000 0.000 0.273 49 V C 1.173 177.278 176.094 0.019 0.000 1.045 49 V CA -0.130 62.184 62.300 0.023 0.000 0.976 49 V CB 1.084 32.919 31.823 0.020 0.000 0.993 49 V HN 0.817 nan 8.190 nan 0.000 0.475 50 E N 2.860 123.071 120.200 0.020 0.000 2.057 50 E HA 0.048 4.398 4.350 0.000 0.000 0.190 50 E C 0.664 177.273 176.600 0.015 0.000 0.969 50 E CA 0.618 57.027 56.400 0.016 0.000 0.812 50 E CB 0.388 30.098 29.700 0.016 0.000 0.777 50 E HN 0.780 nan 8.360 nan 0.000 0.455 51 Q N -0.095 119.715 119.800 0.017 0.000 2.377 51 Q HA 0.456 4.796 4.340 0.000 0.000 0.279 51 Q C -1.834 174.177 176.000 0.019 0.000 1.049 51 Q CA -0.471 55.341 55.803 0.015 0.000 0.825 51 Q CB 2.387 31.133 28.738 0.012 0.000 1.401 51 Q HN -0.109 nan 8.270 nan 0.000 0.404 52 V N 2.976 122.900 119.914 0.017 0.000 2.588 52 V HA 0.525 4.645 4.120 0.000 0.000 0.304 52 V C -0.828 175.274 176.094 0.014 0.000 1.042 52 V CA -0.727 61.585 62.300 0.021 0.000 0.877 52 V CB 2.035 33.871 31.823 0.022 0.000 0.996 52 V HN 0.804 nan 8.190 nan 0.000 0.425 53 N N 2.029 120.736 118.700 0.011 0.000 2.314 53 N HA 0.663 5.403 4.740 0.000 0.000 0.294 53 N C -0.679 174.829 175.510 -0.003 0.000 1.029 53 N CA -0.457 52.594 53.050 0.001 0.000 0.845 53 N CB 2.742 41.227 38.487 -0.004 0.000 1.321 53 N HN 0.805 nan 8.380 nan 0.000 0.481 54 T N -1.000 113.550 114.554 -0.007 0.000 2.942 54 T HA 0.457 4.807 4.350 0.000 0.000 0.289 54 T C -0.620 174.066 174.700 -0.023 0.000 1.044 54 T CA -0.738 61.354 62.100 -0.013 0.000 1.023 54 T CB 2.571 71.435 68.868 -0.007 0.000 1.123 54 T HN 0.488 nan 8.240 nan 0.000 0.512 55 Q N 1.020 120.801 119.800 -0.032 0.000 2.295 55 Q HA 0.264 4.604 4.340 0.000 0.000 0.268 55 Q C -1.713 174.266 176.000 -0.035 0.000 1.010 55 Q CA -0.713 55.069 55.803 -0.035 0.000 0.856 55 Q CB 1.720 30.430 28.738 -0.047 0.000 1.349 55 Q HN 0.726 nan 8.270 nan 0.000 0.412 56 N N 2.627 121.310 118.700 -0.029 0.000 2.437 56 N HA 0.215 4.955 4.740 0.000 0.000 0.243 56 N C -0.885 174.612 175.510 -0.022 0.000 1.041 56 N CA 0.152 53.185 53.050 -0.028 0.000 0.940 56 N CB 1.512 39.983 38.487 -0.027 0.000 1.133 56 N HN 0.519 nan 8.380 nan 0.000 0.506 57 T N 2.118 116.661 114.554 -0.019 0.000 2.868 57 T HA 0.140 4.490 4.350 0.000 0.000 0.292 57 T C 1.799 176.498 174.700 -0.000 0.000 1.028 57 T CA -0.321 61.774 62.100 -0.008 0.000 1.059 57 T CB 0.737 69.606 68.868 0.001 0.000 0.991 57 T HN 0.239 nan 8.240 nan 0.000 0.531 58 M N 1.687 121.290 119.600 0.005 0.000 2.696 58 M HA 0.059 4.539 4.480 0.000 0.000 0.220 58 M C 0.304 176.613 176.300 0.014 0.000 1.133 58 M CA 0.524 55.828 55.300 0.007 0.000 1.016 58 M CB -1.044 31.561 32.600 0.008 0.000 1.740 58 M HN 0.445 nan 8.290 nan 0.000 0.502 59 D N -0.592 119.821 120.400 0.022 0.000 2.407 59 D HA 0.277 4.917 4.640 0.000 0.000 0.208 59 D C 1.591 177.904 176.300 0.023 0.000 1.083 59 D CA 0.826 54.844 54.000 0.031 0.000 0.844 59 D CB 0.676 41.510 40.800 0.056 0.000 0.967 59 D HN 0.457 nan 8.370 nan 0.000 0.506 60 G N 0.780 109.586 108.800 0.010 0.000 2.195 60 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 60 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 60 G C 0.258 175.154 174.900 -0.008 0.000 0.984 60 G CA -0.049 45.050 45.100 -0.002 0.000 0.633 60 G HN 0.372 nan 8.290 nan 0.000 0.525 61 E N -0.134 120.069 120.200 0.006 0.000 2.232 61 E HA 0.577 4.927 4.350 0.000 0.000 0.264 61 E C -0.248 176.343 176.600 -0.014 0.000 0.973 61 E CA -0.905 55.494 56.400 -0.001 0.000 0.849 61 E CB 1.569 31.287 29.700 0.031 0.000 1.198 61 E HN 0.180 nan 8.360 nan 0.000 0.407 62 K N 1.808 122.191 120.400 -0.028 0.000 2.213 62 K HA 0.206 4.526 4.320 0.000 0.000 0.270 62 K C -0.889 175.694 176.600 -0.029 0.000 1.002 62 K CA -0.482 55.786 56.287 -0.032 0.000 0.868 62 K CB 1.036 33.513 32.500 -0.039 0.000 1.093 62 K HN 0.288 nan 8.250 nan 0.000 0.454 63 K N 2.702 123.073 120.400 -0.048 0.000 2.159 63 K HA 0.496 4.816 4.320 0.000 0.000 0.266 63 K C -1.533 175.037 176.600 -0.050 0.000 0.975 63 K CA -0.610 55.629 56.287 -0.080 0.000 0.865 63 K CB 1.596 33.982 32.500 -0.190 0.000 1.087 63 K HN 0.650 nan 8.250 nan 0.000 0.446 64 A N 3.433 126.248 122.820 -0.008 0.000 2.343 64 A HA 0.482 4.802 4.320 0.000 0.000 0.316 64 A C -1.251 176.354 177.584 0.035 0.000 1.104 64 A CA -0.755 51.300 52.037 0.030 0.000 0.768 64 A CB 1.528 20.576 19.000 0.080 0.000 1.213 64 A HN 0.459 nan 8.150 nan 0.000 0.456 65 V N 3.528 123.447 119.914 0.008 0.000 2.311 65 V HA 0.342 4.462 4.120 0.000 0.000 0.275 65 V C -0.323 175.789 176.094 0.030 0.000 1.022 65 V CA -0.394 61.904 62.300 -0.004 0.000 0.830 65 V CB 1.068 32.875 31.823 -0.028 0.000 1.012 65 V HN 0.610 nan 8.190 nan 0.000 0.452 66 V N 5.846 125.796 119.914 0.061 0.000 2.347 66 V HA 0.463 4.583 4.120 0.000 0.000 0.280 66 V C 0.322 176.441 176.094 0.041 0.000 1.021 66 V CA -0.711 61.632 62.300 0.071 0.000 0.847 66 V CB 1.497 33.404 31.823 0.141 0.000 0.990 66 V HN 0.819 nan 8.190 nan 0.000 0.444 67 R N 4.502 125.019 120.500 0.029 0.000 2.297 67 R HA 0.621 4.961 4.340 0.000 0.000 0.308 67 R C -0.867 175.447 176.300 0.024 0.000 1.029 67 R CA -0.482 55.631 56.100 0.021 0.000 0.929 67 R CB 0.754 31.064 30.300 0.018 0.000 1.046 67 R HN 0.674 nan 8.270 nan 0.000 0.461 68 L N 2.326 123.562 121.223 0.022 0.000 2.387 68 L HA 0.369 4.709 4.340 0.000 0.000 0.266 68 L C 0.569 177.453 176.870 0.022 0.000 1.059 68 L CA -0.838 54.017 54.840 0.024 0.000 0.801 68 L CB 1.695 43.769 42.059 0.024 0.000 1.223 68 L HN 0.748 nan 8.230 nan 0.000 0.456 69 S N -0.798 114.916 115.700 0.023 0.000 2.593 69 S HA 0.087 4.557 4.470 0.000 0.000 0.269 69 S C 0.688 175.301 174.600 0.021 0.000 1.334 69 S CA -0.620 57.592 58.200 0.021 0.000 1.015 69 S CB 0.902 64.114 63.200 0.020 0.000 0.912 69 S HN 0.671 nan 8.310 nan 0.000 0.541 70 E N 0.497 120.708 120.200 0.019 0.000 2.333 70 E HA -0.190 4.160 4.350 0.000 0.000 0.200 70 E C 1.038 177.650 176.600 0.020 0.000 1.010 70 E CA 1.004 57.416 56.400 0.019 0.000 0.841 70 E CB -0.106 29.604 29.700 0.016 0.000 0.757 70 E HN 0.637 nan 8.360 nan 0.000 0.508 71 D N 0.972 121.384 120.400 0.020 0.000 2.097 71 D HA -0.085 4.555 4.640 0.000 0.000 0.197 71 D C 0.407 176.722 176.300 0.025 0.000 0.984 71 D CA 0.954 54.967 54.000 0.021 0.000 0.826 71 D CB 0.141 40.954 40.800 0.021 0.000 0.973 71 D HN 0.147 nan 8.370 nan 0.000 0.460 72 D N 0.567 120.984 120.400 0.028 0.000 2.340 72 D HA 0.110 4.750 4.640 0.000 0.000 0.251 72 D C -0.219 176.099 176.300 0.030 0.000 1.080 72 D CA -0.077 53.943 54.000 0.033 0.000 0.971 72 D CB 1.515 42.339 40.800 0.039 0.000 1.137 72 D HN 0.002 nan 8.370 nan 0.000 0.475 73 D N 0.018 120.437 120.400 0.032 0.000 2.440 73 D HA 0.278 4.918 4.640 0.000 0.000 0.252 73 D C 0.699 177.012 176.300 0.022 0.000 1.180 73 D CA -0.621 53.395 54.000 0.027 0.000 0.894 73 D CB 1.527 42.344 40.800 0.028 0.000 1.111 73 D HN 0.308 nan 8.370 nan 0.000 0.544 74 A N 4.222 127.049 122.820 0.012 0.000 1.881 74 A HA -0.330 3.990 4.320 0.000 0.000 0.219 74 A C 1.939 179.516 177.584 -0.012 0.000 1.215 74 A CA 1.962 53.994 52.037 -0.009 0.000 0.648 74 A CB -0.582 18.405 19.000 -0.022 0.000 0.832 74 A HN 0.754 nan 8.150 nan 0.000 0.455 75 Q N -0.844 118.952 119.800 -0.007 0.000 2.096 75 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 75 Q C 2.093 178.098 176.000 0.007 0.000 0.993 75 Q CA 2.003 57.801 55.803 -0.008 0.000 0.862 75 Q CB -0.300 28.438 28.738 -0.000 0.000 0.915 75 Q HN 0.818 nan 8.270 nan 0.000 0.416 76 E N -0.128 120.084 120.200 0.020 0.000 2.106 76 E HA -0.135 4.215 4.350 0.000 0.000 0.192 76 E C 2.147 178.778 176.600 0.052 0.000 0.984 76 E CA 1.210 57.630 56.400 0.033 0.000 0.806 76 E CB 0.046 29.767 29.700 0.035 0.000 0.750 76 E HN 0.151 nan 8.360 nan 0.000 0.458 77 V N 1.564 121.513 119.914 0.058 0.000 2.295 77 V HA -0.258 3.862 4.120 0.000 0.000 0.246 77 V C 2.362 178.525 176.094 0.115 0.000 1.049 77 V CA 1.920 64.283 62.300 0.105 0.000 1.024 77 V CB -0.686 31.189 31.823 0.086 0.000 0.648 77 V HN 0.302 nan 8.190 nan 0.000 0.447 78 A N 0.607 123.454 122.820 0.045 0.000 2.015 78 A HA -0.162 4.158 4.320 0.000 0.000 0.219 78 A C 2.510 180.122 177.584 0.046 0.000 1.163 78 A CA 1.855 53.910 52.037 0.031 0.000 0.646 78 A CB -0.624 18.352 19.000 -0.039 0.000 0.806 78 A HN 0.687 nan 8.150 nan 0.000 0.448 79 S N 1.057 116.781 115.700 0.040 0.000 2.423 79 S HA -0.200 4.270 4.470 0.000 0.000 0.231 79 S C 1.869 176.497 174.600 0.047 0.000 1.014 79 S CA 1.014 59.234 58.200 0.033 0.000 0.965 79 S CB -0.539 62.676 63.200 0.025 0.000 0.785 79 S HN 0.759 nan 8.310 nan 0.000 0.495 80 R N 1.796 122.338 120.500 0.069 0.000 2.339 80 R HA 0.256 4.596 4.340 0.000 0.000 0.199 80 R C 1.089 177.430 176.300 0.069 0.000 1.018 80 R CA 0.553 56.693 56.100 0.066 0.000 1.036 80 R CB -0.952 29.392 30.300 0.073 0.000 0.899 80 R HN 0.717 nan 8.270 nan 0.000 0.473 81 I N 0.000 120.621 120.570 0.085 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.085 0.000 0.000 81 I CB 0.000 38.086 38.000 0.143 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000