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 1ct1_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LARKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.318 nan 4.420 nan 0.000 0.270 2 P C -0.176 177.120 177.300 -0.007 0.000 1.223 2 P CA -0.208 62.884 63.100 -0.013 0.000 0.785 2 P CB 1.096 32.789 31.700 -0.011 0.000 0.923 3 Q N 0.161 119.955 119.800 -0.011 0.000 2.214 3 Q HA 0.089 4.429 4.340 0.000 0.000 0.229 3 Q C 0.071 176.065 176.000 -0.010 0.000 0.835 3 Q CA -0.036 55.762 55.803 -0.009 0.000 0.953 3 Q CB 0.376 29.108 28.738 -0.010 0.000 1.131 3 Q HN 0.664 nan 8.270 nan 0.000 0.501 4 N N -1.699 116.993 118.700 -0.014 0.000 2.853 4 N HA 0.192 4.932 4.740 0.000 0.000 0.258 4 N C -0.066 175.432 175.510 -0.020 0.000 1.444 4 N CA -0.711 52.329 53.050 -0.017 0.000 0.837 4 N CB 0.372 38.847 38.487 -0.020 0.000 1.489 4 N HN -0.108 nan 8.380 nan 0.000 0.529 5 I N -0.383 120.171 120.570 -0.026 0.000 2.394 5 I HA -0.232 3.938 4.170 0.000 0.000 0.251 5 I C 1.667 177.758 176.117 -0.043 0.000 1.136 5 I CA 1.927 63.206 61.300 -0.034 0.000 1.425 5 I CB -0.184 37.791 38.000 -0.043 0.000 1.079 5 I HN 0.865 nan 8.210 nan 0.000 0.425 6 T N -2.337 112.190 114.554 -0.045 0.000 2.777 6 T HA -0.158 4.192 4.350 0.000 0.000 0.266 6 T C 1.542 176.211 174.700 -0.051 0.000 1.040 6 T CA 1.373 63.441 62.100 -0.053 0.000 1.141 6 T CB -0.493 68.345 68.868 -0.050 0.000 0.868 6 T HN 0.238 nan 8.240 nan 0.000 0.444 7 D N 1.103 121.476 120.400 -0.044 0.000 2.178 7 D HA 0.047 4.687 4.640 0.000 0.000 0.202 7 D C 2.009 178.279 176.300 -0.050 0.000 0.974 7 D CA 0.488 54.459 54.000 -0.048 0.000 0.841 7 D CB -0.394 40.382 40.800 -0.040 0.000 0.953 7 D HN 0.346 nan 8.370 nan 0.000 0.478 8 L N -0.089 121.117 121.223 -0.027 0.000 2.027 8 L HA -0.128 4.212 4.340 0.000 0.000 0.206 8 L C 2.419 179.310 176.870 0.034 0.000 1.074 8 L CA 1.222 56.066 54.840 0.008 0.000 0.745 8 L CB -0.281 41.799 42.059 0.035 0.000 0.898 8 L HN 0.079 nan 8.230 nan 0.000 0.433 9 c N 0.097 118.697 118.600 0.001 0.000 2.413 9 c HA -0.158 4.412 4.570 0.000 0.000 0.277 9 c C 2.984 177.063 174.090 -0.018 0.000 1.265 9 c CA 0.868 57.191 56.329 -0.010 0.000 1.752 9 c CB -1.170 41.291 42.510 -0.082 0.000 1.998 9 c HN 0.684 nan 8.230 nan 0.000 0.489 10 A N -0.656 122.123 122.820 -0.069 0.000 2.178 10 A HA -0.123 4.197 4.320 0.000 0.000 0.218 10 A C 1.824 179.301 177.584 -0.178 0.000 1.157 10 A CA 1.412 53.386 52.037 -0.106 0.000 0.689 10 A CB -0.529 18.413 19.000 -0.097 0.000 0.787 10 A HN 0.790 nan 8.150 nan 0.000 0.465 11 E N -1.823 118.216 120.200 -0.269 0.000 2.502 11 E HA 0.090 4.440 4.350 0.000 0.000 0.194 11 E C -0.716 175.426 176.600 -0.763 0.000 1.062 11 E CA 0.099 56.180 56.400 -0.532 0.000 0.867 11 E CB 0.076 29.372 29.700 -0.673 0.000 0.888 11 E HN 0.764 nan 8.360 nan 0.000 0.510 12 Y N -1.390 118.856 120.300 -0.091 0.000 2.630 12 Y HA 0.377 4.927 4.550 0.000 0.000 0.337 12 Y C -0.077 175.763 175.900 -0.101 0.000 1.051 12 Y CA -1.230 56.856 58.100 -0.024 0.000 1.121 12 Y CB 0.830 39.337 38.460 0.077 0.000 1.299 12 Y HN -0.121 nan 8.280 nan 0.000 0.498 13 H N -0.095 119.138 119.070 0.273 0.000 2.487 13 H HA 0.287 4.843 4.556 0.000 0.000 0.333 13 H C -0.351 175.101 175.328 0.207 0.000 1.114 13 H CA -0.349 55.806 56.048 0.179 0.000 1.310 13 H CB 0.318 30.167 29.762 0.145 0.000 1.462 13 H HN 0.611 nan 8.280 nan 0.000 0.516 14 N N -0.072 118.764 118.700 0.227 0.000 2.754 14 N HA -0.193 4.548 4.740 0.000 0.000 0.248 14 N C -0.677 174.908 175.510 0.124 0.000 1.093 14 N CA 0.631 53.788 53.050 0.177 0.000 0.699 14 N CB -0.840 37.780 38.487 0.222 0.000 1.016 14 N HN 0.731 nan 8.380 nan 0.000 0.552 15 T N -2.000 112.566 114.554 0.019 0.000 2.919 15 T HA 0.691 5.042 4.350 0.000 0.000 0.282 15 T C -0.299 174.327 174.700 -0.124 0.000 1.020 15 T CA -0.726 61.297 62.100 -0.128 0.000 0.994 15 T CB 2.589 71.332 68.868 -0.210 0.000 1.180 15 T HN 0.325 nan 8.240 nan 0.000 0.566 16 Q N -0.579 119.116 119.800 -0.175 0.000 2.721 16 Q HA 0.480 4.821 4.340 0.000 0.000 0.282 16 Q C -1.965 173.902 176.000 -0.222 0.000 0.932 16 Q CA -1.136 54.554 55.803 -0.188 0.000 0.816 16 Q CB 1.042 29.650 28.738 -0.217 0.000 1.506 16 Q HN 0.541 nan 8.270 nan 0.000 0.399 17 I N 1.942 122.374 120.570 -0.230 0.000 2.392 17 I HA 0.406 4.576 4.170 0.000 0.000 0.295 17 I C -0.412 175.536 176.117 -0.282 0.000 0.985 17 I CA -0.403 60.778 61.300 -0.198 0.000 1.221 17 I CB 1.156 39.078 38.000 -0.131 0.000 1.366 17 I HN 0.635 nan 8.210 nan 0.000 0.467 18 H N 4.014 123.028 119.070 -0.094 0.000 2.505 18 H HA 0.325 4.881 4.556 0.000 0.000 0.338 18 H C -0.518 174.737 175.328 -0.123 0.000 1.057 18 H CA -0.352 55.652 56.048 -0.073 0.000 1.202 18 H CB 1.979 31.698 29.762 -0.071 0.000 1.466 18 H HN 0.404 nan 8.280 nan 0.000 0.499 19 T N 5.487 120.048 114.554 0.011 0.000 2.744 19 T HA 0.161 4.511 4.350 0.000 0.000 0.291 19 T C 1.282 175.937 174.700 -0.075 0.000 0.957 19 T CA -0.530 61.544 62.100 -0.043 0.000 1.002 19 T CB 0.751 69.599 68.868 -0.034 0.000 0.919 19 T HN 0.302 nan 8.240 nan 0.000 0.468 20 L N 2.358 123.491 121.223 -0.150 0.000 2.453 20 L HA 0.329 4.670 4.340 0.000 0.000 0.190 20 L C 1.014 177.808 176.870 -0.126 0.000 1.093 20 L CA 0.559 55.255 54.840 -0.241 0.000 0.834 20 L CB -1.071 40.651 42.059 -0.562 0.000 1.090 20 L HN 0.642 nan 8.230 nan 0.000 0.489 21 N N 1.939 120.591 118.700 -0.079 0.000 2.727 21 N HA -0.195 4.546 4.740 0.000 0.000 0.251 21 N C -0.544 174.982 175.510 0.027 0.000 1.040 21 N CA 1.034 54.075 53.050 -0.014 0.000 0.712 21 N CB -0.765 37.715 38.487 -0.011 0.000 0.912 21 N HN 0.522 nan 8.380 nan 0.000 0.545 22 D N -0.652 119.792 120.400 0.074 0.000 2.648 22 D HA 0.243 4.883 4.640 0.000 0.000 0.244 22 D C -0.785 175.721 176.300 0.343 0.000 1.244 22 D CA -0.675 53.433 54.000 0.180 0.000 0.772 22 D CB 0.988 41.907 40.800 0.198 0.000 1.379 22 D HN 0.217 nan 8.370 nan 0.000 0.428 23 K N 1.195 121.773 120.400 0.297 0.000 2.138 23 K HA 0.490 4.810 4.320 0.000 0.000 0.251 23 K C -0.000 176.778 176.600 0.297 0.000 1.015 23 K CA -0.585 55.862 56.287 0.267 0.000 0.917 23 K CB 0.786 33.370 32.500 0.139 0.000 1.021 23 K HN 0.381 nan 8.250 nan 0.000 0.485 24 I N 2.365 122.995 120.570 0.100 0.000 2.496 24 I HA -0.020 4.150 4.170 0.000 0.000 0.285 24 I C 0.834 176.988 176.117 0.061 0.000 1.080 24 I CA -0.297 60.855 61.300 -0.246 0.000 1.404 24 I CB 0.369 38.321 38.000 -0.080 0.000 1.403 24 I HN 0.693 nan 8.210 nan 0.000 0.539 25 F N 5.235 125.089 119.950 -0.159 0.000 2.219 25 F HA 0.012 4.539 4.527 0.000 0.000 0.294 25 F C 1.208 177.057 175.800 0.081 0.000 1.086 25 F CA 0.535 58.550 58.000 0.026 0.000 1.330 25 F CB 0.253 39.255 39.000 0.004 0.000 1.047 25 F HN 0.519 nan 8.300 nan 0.000 0.495 26 S N -1.446 114.096 115.700 -0.262 0.000 2.564 26 S HA 0.445 4.915 4.470 0.000 0.000 0.274 26 S C -1.634 172.679 174.600 -0.478 0.000 1.124 26 S CA -0.611 57.295 58.200 -0.490 0.000 0.869 26 S CB 1.771 64.752 63.200 -0.365 0.000 1.105 26 S HN 0.234 nan 8.310 nan 0.000 0.472 27 Y N 0.998 120.807 120.300 -0.819 0.000 2.373 27 Y HA 0.632 5.183 4.550 0.000 0.000 0.336 27 Y C -0.972 174.708 175.900 -0.366 0.000 0.979 27 Y CA -0.149 57.591 58.100 -0.599 0.000 1.080 27 Y CB 2.082 40.043 38.460 -0.832 0.000 1.190 27 Y HN 0.875 nan 8.280 nan 0.000 0.446 28 T N 6.266 120.371 114.554 -0.749 0.000 2.841 28 T HA 0.368 4.718 4.350 0.000 0.000 0.283 28 T C -1.392 172.918 174.700 -0.650 0.000 1.000 28 T CA -0.767 61.027 62.100 -0.509 0.000 0.977 28 T CB 1.491 70.180 68.868 -0.299 0.000 0.979 28 T HN 0.684 nan 8.240 nan 0.000 0.446 29 E N 1.373 121.359 120.200 -0.357 0.000 2.292 29 E HA 0.569 4.919 4.350 0.000 0.000 0.272 29 E C -1.410 175.129 176.600 -0.101 0.000 0.881 29 E CA -0.589 55.678 56.400 -0.223 0.000 0.754 29 E CB 1.685 31.360 29.700 -0.041 0.000 1.201 29 E HN 0.560 nan 8.360 nan 0.000 0.425 30 S N 3.360 119.014 115.700 -0.076 0.000 2.536 30 S HA 0.376 4.846 4.470 0.000 0.000 0.287 30 S C -0.155 174.430 174.600 -0.023 0.000 1.101 30 S CA -0.697 57.475 58.200 -0.046 0.000 0.950 30 S CB 0.968 64.137 63.200 -0.051 0.000 1.056 30 S HN 0.529 nan 8.310 nan 0.000 0.481 31 L N 2.697 123.911 121.223 -0.014 0.000 2.766 31 L HA 0.735 5.075 4.340 0.000 0.000 0.242 31 L C 0.736 177.602 176.870 -0.007 0.000 1.136 31 L CA -0.210 54.627 54.840 -0.006 0.000 0.933 31 L CB -0.439 41.620 42.059 -0.001 0.000 1.241 31 L HN 0.593 nan 8.230 nan 0.000 0.522 32 A N 1.352 124.165 122.820 -0.012 0.000 2.462 32 A HA 0.391 4.712 4.320 0.000 0.000 0.243 32 A C 0.633 178.212 177.584 -0.008 0.000 1.076 32 A CA -0.216 51.815 52.037 -0.010 0.000 0.773 32 A CB -0.023 18.969 19.000 -0.014 0.000 1.010 32 A HN 0.592 nan 8.150 nan 0.000 0.493 33 R N 1.957 122.453 120.500 -0.006 0.000 2.504 33 R HA 0.115 4.455 4.340 0.000 0.000 0.291 33 R C 0.141 176.438 176.300 -0.004 0.000 0.974 33 R CA 0.672 56.770 56.100 -0.004 0.000 1.077 33 R CB 0.088 30.386 30.300 -0.003 0.000 0.926 33 R HN 0.691 nan 8.270 nan 0.000 0.407 34 K N 2.303 122.702 120.400 -0.002 0.000 3.553 34 K HA -0.213 4.107 4.320 0.000 0.000 0.303 34 K C -0.184 176.415 176.600 -0.002 0.000 1.327 34 K CA 1.816 58.103 56.287 -0.001 0.000 0.983 34 K CB -1.391 31.108 32.500 -0.003 0.000 1.275 34 K HN 0.876 nan 8.250 nan 0.000 0.453 35 R N 0.991 121.488 120.500 -0.006 0.000 2.688 35 R HA 0.109 4.449 4.340 0.000 0.000 0.396 35 R C -0.933 175.359 176.300 -0.014 0.000 1.081 35 R CA -0.298 55.796 56.100 -0.010 0.000 1.093 35 R CB 0.614 30.906 30.300 -0.015 0.000 1.338 35 R HN 0.079 nan 8.270 nan 0.000 0.613 36 E N 2.657 122.852 120.200 -0.008 0.000 1.944 36 E HA 0.119 4.470 4.350 0.000 0.000 0.272 36 E C 0.262 176.856 176.600 -0.011 0.000 1.195 36 E CA 0.302 56.697 56.400 -0.009 0.000 0.926 36 E CB 0.411 30.110 29.700 -0.002 0.000 1.051 36 E HN 0.291 nan 8.360 nan 0.000 0.404 37 M N -0.238 119.347 119.600 -0.025 0.000 3.008 37 M HA 0.858 5.338 4.480 0.000 0.000 0.271 37 M C -1.568 174.689 176.300 -0.072 0.000 1.265 37 M CA -1.280 54.002 55.300 -0.031 0.000 0.817 37 M CB 1.639 34.224 32.600 -0.024 0.000 1.638 37 M HN 0.192 nan 8.290 nan 0.000 0.479 38 A N 0.981 123.749 122.820 -0.087 0.000 2.435 38 A HA 0.954 5.275 4.320 0.000 0.000 0.304 38 A C -1.386 176.093 177.584 -0.174 0.000 1.064 38 A CA -0.766 51.148 52.037 -0.205 0.000 0.727 38 A CB 1.626 20.527 19.000 -0.165 0.000 1.284 38 A HN 0.816 nan 8.150 nan 0.000 0.415 39 I N 1.953 122.355 120.570 -0.281 0.000 2.656 39 I HA 0.507 4.677 4.170 0.000 0.000 0.292 39 I C -0.797 175.194 176.117 -0.209 0.000 1.144 39 I CA -0.565 60.637 61.300 -0.164 0.000 1.038 39 I CB 2.166 40.082 38.000 -0.139 0.000 1.244 39 I HN 0.776 nan 8.210 nan 0.000 0.420 40 I N 1.960 122.490 120.570 -0.067 0.000 2.934 40 I HA 0.874 5.044 4.170 0.000 0.000 0.306 40 I C -0.547 175.555 176.117 -0.026 0.000 1.110 40 I CA -0.391 60.864 61.300 -0.075 0.000 1.019 40 I CB 2.507 40.507 38.000 0.000 0.000 1.227 40 I HN 0.608 nan 8.210 nan 0.000 0.434 41 T N -0.153 114.339 114.554 -0.104 0.000 2.864 41 T HA 0.706 5.056 4.350 0.000 0.000 0.299 41 T C -1.058 173.552 174.700 -0.150 0.000 1.166 41 T CA -0.578 61.516 62.100 -0.009 0.000 1.007 41 T CB 1.764 70.665 68.868 0.055 0.000 1.219 41 T HN 0.477 nan 8.240 nan 0.000 0.506 42 F N 0.736 120.797 119.950 0.186 0.000 2.579 42 F HA 0.507 5.034 4.527 0.000 0.000 0.324 42 F C 1.828 177.667 175.800 0.066 0.000 1.058 42 F CA -1.358 56.759 58.000 0.194 0.000 0.944 42 F CB 2.106 41.208 39.000 0.171 0.000 1.245 42 F HN 0.850 nan 8.300 nan 0.000 0.477 43 K N -0.055 120.429 120.400 0.141 0.000 2.127 43 K HA -0.275 4.045 4.320 0.000 0.000 0.208 43 K C 0.811 177.363 176.600 -0.080 0.000 1.047 43 K CA 2.264 58.450 56.287 -0.168 0.000 0.927 43 K CB -0.670 31.752 32.500 -0.130 0.000 0.716 43 K HN 0.647 nan 8.250 nan 0.000 0.450 44 N N 0.605 119.331 118.700 0.044 0.000 2.575 44 N HA -0.000 4.740 4.740 0.000 0.000 0.192 44 N C 1.135 176.650 175.510 0.007 0.000 1.200 44 N CA 0.910 53.973 53.050 0.022 0.000 0.897 44 N CB 0.098 38.613 38.487 0.046 0.000 0.990 44 N HN 0.573 nan 8.380 nan 0.000 0.449 45 G N -1.443 107.359 108.800 0.004 0.000 2.205 45 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 45 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 45 G C 0.323 175.203 174.900 -0.034 0.000 0.980 45 G CA 0.270 45.357 45.100 -0.021 0.000 0.632 45 G HN 0.889 nan 8.290 nan 0.000 0.533 46 A N 0.223 123.051 122.820 0.013 0.000 2.546 46 A HA 0.559 4.879 4.320 0.000 0.000 0.243 46 A C 0.642 178.089 177.584 -0.228 0.000 1.063 46 A CA 1.659 53.622 52.037 -0.123 0.000 0.757 46 A CB 0.243 19.284 19.000 0.070 0.000 0.991 46 A HN 0.886 nan 8.150 nan 0.000 0.503 47 T N 2.309 116.464 114.554 -0.665 0.000 2.861 47 T HA 0.689 5.040 4.350 0.000 0.000 0.287 47 T C -1.004 173.100 174.700 -0.992 0.000 1.003 47 T CA 0.024 61.793 62.100 -0.551 0.000 0.977 47 T CB 0.621 69.311 68.868 -0.297 0.000 0.996 47 T HN 0.405 nan 8.240 nan 0.000 0.448 48 F N 1.313 121.300 119.950 0.062 0.000 2.626 48 F HA 0.598 5.125 4.527 0.000 0.000 0.311 48 F C -0.068 175.765 175.800 0.056 0.000 1.088 48 F CA -1.090 56.960 58.000 0.084 0.000 0.949 48 F CB 2.095 41.175 39.000 0.133 0.000 1.322 48 F HN 0.516 nan 8.300 nan 0.000 0.461 49 Q N 0.017 119.974 119.800 0.261 0.000 2.451 49 Q HA 0.870 5.210 4.340 0.000 0.000 0.281 49 Q C -2.121 173.977 176.000 0.165 0.000 1.099 49 Q CA -1.156 54.735 55.803 0.147 0.000 0.806 49 Q CB 2.673 31.469 28.738 0.097 0.000 1.419 49 Q HN 0.421 nan 8.270 nan 0.000 0.427 50 V N 1.667 121.643 119.914 0.104 0.000 2.384 50 V HA 0.232 4.352 4.120 0.000 0.000 0.287 50 V C -0.194 175.942 176.094 0.070 0.000 1.020 50 V CA -0.687 61.673 62.300 0.100 0.000 0.850 50 V CB 1.207 33.072 31.823 0.071 0.000 0.987 50 V HN 0.790 nan 8.190 nan 0.000 0.436 51 E N 2.366 122.615 120.200 0.082 0.000 2.467 51 E HA 0.101 4.451 4.350 0.000 0.000 0.264 51 E C -0.444 176.168 176.600 0.020 0.000 1.020 51 E CA -0.169 56.264 56.400 0.055 0.000 0.945 51 E CB 0.881 30.618 29.700 0.061 0.000 0.942 51 E HN 0.466 nan 8.360 nan 0.000 0.449 52 V N 5.325 125.256 119.914 0.029 0.000 2.555 52 V HA 0.084 4.204 4.120 0.000 0.000 0.286 52 V C -1.701 174.418 176.094 0.042 0.000 1.044 52 V CA -1.342 60.970 62.300 0.020 0.000 1.026 52 V CB 0.445 32.280 31.823 0.020 0.000 0.981 52 V HN 0.649 nan 8.190 nan 0.000 0.480 53 P HA 0.178 nan 4.420 nan 0.000 0.267 53 P C 0.038 177.435 177.300 0.161 0.000 1.209 53 P CA 0.384 63.517 63.100 0.055 0.000 0.763 53 P CB 0.934 32.630 31.700 -0.008 0.000 0.816 54 G N 1.479 110.487 108.800 0.346 0.000 2.820 54 G HA2 0.364 4.324 3.960 0.000 0.000 0.291 54 G HA3 0.364 4.324 3.960 0.000 0.000 0.291 54 G C 1.042 175.973 174.900 0.052 0.000 1.323 54 G CA -0.266 44.904 45.100 0.116 0.000 1.055 54 G HN 0.410 nan 8.290 nan 0.000 0.520 55 S N -0.794 114.892 115.700 -0.025 0.000 2.383 55 S HA -0.278 4.193 4.470 0.000 0.000 0.229 55 S C 2.154 176.705 174.600 -0.083 0.000 1.030 55 S CA 2.014 60.191 58.200 -0.038 0.000 1.002 55 S CB -0.608 62.566 63.200 -0.043 0.000 0.829 55 S HN 0.796 nan 8.310 nan 0.000 0.467 56 Q N 1.547 121.231 119.800 -0.192 0.000 2.135 56 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 56 Q C 0.157 176.013 176.000 -0.240 0.000 0.981 56 Q CA 1.264 56.908 55.803 -0.266 0.000 0.856 56 Q CB -0.955 27.534 28.738 -0.416 0.000 0.902 56 Q HN 0.753 nan 8.270 nan 0.000 0.425 57 H N 1.380 120.426 119.070 -0.041 0.000 2.764 57 H HA 0.266 4.822 4.556 0.000 0.000 0.341 57 H C 0.157 175.477 175.328 -0.013 0.000 1.072 57 H CA -0.352 55.679 56.048 -0.028 0.000 1.444 57 H CB 0.537 30.283 29.762 -0.027 0.000 1.458 57 H HN 0.319 nan 8.280 nan 0.000 0.572 58 I N -0.748 119.895 120.570 0.122 0.000 2.970 58 I HA 0.158 4.328 4.170 0.000 0.000 0.310 58 I C 0.495 176.652 176.117 0.067 0.000 1.010 58 I CA -0.819 60.523 61.300 0.070 0.000 1.228 58 I CB 0.948 38.979 38.000 0.052 0.000 1.433 58 I HN 0.440 nan 8.210 nan 0.000 0.573 59 D N 1.283 121.709 120.400 0.044 0.000 2.221 59 D HA -0.172 4.468 4.640 0.000 0.000 0.204 59 D C 2.287 178.604 176.300 0.028 0.000 0.982 59 D CA 1.912 55.931 54.000 0.033 0.000 0.857 59 D CB -0.057 40.757 40.800 0.024 0.000 0.934 59 D HN 0.766 nan 8.370 nan 0.000 0.475 60 S N -0.441 115.279 115.700 0.033 0.000 2.428 60 S HA -0.122 4.348 4.470 0.000 0.000 0.230 60 S C 1.822 176.439 174.600 0.029 0.000 1.014 60 S CA 0.596 58.814 58.200 0.030 0.000 0.957 60 S CB -0.060 63.161 63.200 0.035 0.000 0.784 60 S HN 0.084 nan 8.310 nan 0.000 0.499 61 Q N 1.516 121.340 119.800 0.040 0.000 2.049 61 Q HA 0.074 4.414 4.340 0.000 0.000 0.198 61 Q C 2.188 178.163 176.000 -0.043 0.000 0.971 61 Q CA 1.219 57.036 55.803 0.024 0.000 0.833 61 Q CB -0.323 28.476 28.738 0.101 0.000 0.896 61 Q HN 0.655 nan 8.270 nan 0.000 0.434 62 K N 0.967 121.355 120.400 -0.021 0.000 2.032 62 K HA -0.206 4.114 4.320 0.000 0.000 0.209 62 K C 1.960 178.542 176.600 -0.029 0.000 1.048 62 K CA 1.790 58.053 56.287 -0.040 0.000 0.927 62 K CB -0.087 32.414 32.500 0.001 0.000 0.712 62 K HN 0.075 nan 8.250 nan 0.000 0.441 63 K N 0.814 121.210 120.400 -0.007 0.000 2.148 63 K HA -0.043 4.278 4.320 0.000 0.000 0.204 63 K C 1.827 178.425 176.600 -0.002 0.000 1.050 63 K CA 1.577 57.863 56.287 -0.001 0.000 0.942 63 K CB -0.523 31.982 32.500 0.008 0.000 0.724 63 K HN 0.074 nan 8.250 nan 0.000 0.446 64 A N 1.154 123.971 122.820 -0.005 0.000 1.968 64 A HA 0.082 4.402 4.320 0.000 0.000 0.217 64 A C 2.247 179.827 177.584 -0.007 0.000 1.169 64 A CA 1.154 53.192 52.037 0.001 0.000 0.638 64 A CB -0.600 18.405 19.000 0.009 0.000 0.812 64 A HN 0.306 nan 8.150 nan 0.000 0.446 65 I N -0.282 120.266 120.570 -0.037 0.000 2.226 65 I HA -0.204 3.966 4.170 0.000 0.000 0.245 65 I C 2.383 178.495 176.117 -0.010 0.000 1.100 65 I CA 1.104 62.378 61.300 -0.043 0.000 1.374 65 I CB -0.273 37.659 38.000 -0.114 0.000 1.057 65 I HN 0.298 nan 8.210 nan 0.000 0.413 66 E N 0.578 120.774 120.200 -0.008 0.000 2.077 66 E HA -0.245 4.105 4.350 0.000 0.000 0.193 66 E C 2.162 178.774 176.600 0.020 0.000 0.989 66 E CA 1.056 57.461 56.400 0.008 0.000 0.800 66 E CB -0.375 29.329 29.700 0.006 0.000 0.746 66 E HN 0.447 nan 8.360 nan 0.000 0.452 67 R N 0.185 120.695 120.500 0.016 0.000 2.075 67 R HA -0.121 4.219 4.340 0.000 0.000 0.232 67 R C 2.332 178.651 176.300 0.031 0.000 1.126 67 R CA 1.485 57.598 56.100 0.021 0.000 0.963 67 R CB -0.202 30.108 30.300 0.017 0.000 0.858 67 R HN 0.046 nan 8.270 nan 0.000 0.435 68 M N 1.447 121.067 119.600 0.034 0.000 2.106 68 M HA -0.171 4.309 4.480 0.000 0.000 0.259 68 M C 1.647 177.989 176.300 0.071 0.000 1.068 68 M CA 1.839 57.168 55.300 0.048 0.000 1.100 68 M CB -0.106 32.523 32.600 0.048 0.000 1.351 68 M HN 0.045 nan 8.290 nan 0.000 0.404 69 K N -0.352 120.091 120.400 0.072 0.000 2.057 69 K HA -0.163 4.158 4.320 0.000 0.000 0.207 69 K C 1.679 178.343 176.600 0.107 0.000 1.049 69 K CA 1.569 57.922 56.287 0.110 0.000 0.931 69 K CB -0.403 32.153 32.500 0.092 0.000 0.714 69 K HN 0.372 nan 8.250 nan 0.000 0.440 70 D N 0.259 120.696 120.400 0.061 0.000 2.097 70 D HA -0.126 4.514 4.640 0.000 0.000 0.195 70 D C 1.924 178.238 176.300 0.023 0.000 0.989 70 D CA 1.413 55.432 54.000 0.032 0.000 0.827 70 D CB -0.585 40.227 40.800 0.020 0.000 0.966 70 D HN 0.119 nan 8.370 nan 0.000 0.456 71 T N 1.448 116.023 114.554 0.035 0.000 2.665 71 T HA -0.136 4.214 4.350 0.000 0.000 0.268 71 T C 2.196 176.924 174.700 0.047 0.000 1.035 71 T CA 0.810 62.930 62.100 0.034 0.000 1.151 71 T CB -0.404 68.487 68.868 0.040 0.000 0.862 71 T HN 0.139 nan 8.240 nan 0.000 0.438 72 L N 0.420 121.695 121.223 0.087 0.000 2.083 72 L HA -0.077 4.263 4.340 0.000 0.000 0.209 72 L C 2.935 179.837 176.870 0.053 0.000 1.083 72 L CA 1.289 56.209 54.840 0.135 0.000 0.752 72 L CB -0.601 41.599 42.059 0.236 0.000 0.899 72 L HN 0.191 nan 8.230 nan 0.000 0.433 73 R N 0.750 121.201 120.500 -0.083 0.000 2.070 73 R HA -0.208 4.133 4.340 0.000 0.000 0.233 73 R C 2.327 178.509 176.300 -0.197 0.000 1.137 73 R CA 1.861 57.701 56.100 -0.433 0.000 0.945 73 R CB -0.378 29.689 30.300 -0.388 0.000 0.845 73 R HN 0.210 nan 8.270 nan 0.000 0.430 74 I N 1.331 121.842 120.570 -0.099 0.000 2.361 74 I HA -0.152 4.019 4.170 0.000 0.000 0.251 74 I C 2.153 178.240 176.117 -0.051 0.000 1.133 74 I CA 1.435 62.693 61.300 -0.069 0.000 1.413 74 I CB -0.302 37.672 38.000 -0.043 0.000 1.073 74 I HN 0.297 nan 8.210 nan 0.000 0.424 75 A N -0.301 122.512 122.820 -0.011 0.000 1.877 75 A HA -0.285 4.035 4.320 0.000 0.000 0.216 75 A C 2.376 179.961 177.584 0.001 0.000 1.186 75 A CA 1.952 53.998 52.037 0.015 0.000 0.620 75 A CB -1.363 17.676 19.000 0.064 0.000 0.822 75 A HN 0.590 nan 8.150 nan 0.000 0.443 76 Y N 0.725 120.974 120.300 -0.084 0.000 2.128 76 Y HA -0.190 4.361 4.550 0.000 0.000 0.284 76 Y C 1.947 177.782 175.900 -0.107 0.000 1.154 76 Y CA 1.923 59.964 58.100 -0.099 0.000 1.149 76 Y CB -0.457 37.916 38.460 -0.144 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 L N -0.330 120.716 121.223 -0.296 0.000 2.083 77 L HA -0.205 4.135 4.340 0.000 0.000 0.209 77 L C 2.289 179.005 176.870 -0.257 0.000 1.083 77 L CA 1.969 56.614 54.840 -0.326 0.000 0.752 77 L CB -0.994 40.967 42.059 -0.163 0.000 0.899 77 L HN 0.405 nan 8.230 nan 0.000 0.433 78 T N -4.464 109.987 114.554 -0.172 0.000 3.100 78 T HA 0.038 4.389 4.350 0.000 0.000 0.253 78 T C 0.673 175.304 174.700 -0.115 0.000 1.118 78 T CA -0.017 62.013 62.100 -0.118 0.000 1.058 78 T CB 0.007 68.833 68.868 -0.069 0.000 0.953 78 T HN 0.395 nan 8.240 nan 0.000 0.515 79 E N 0.236 120.342 120.200 -0.156 0.000 2.694 79 E HA -0.162 4.188 4.350 0.000 0.000 0.272 79 E C 0.276 176.859 176.600 -0.027 0.000 1.040 79 E CA 0.065 56.400 56.400 -0.109 0.000 0.809 79 E CB -2.158 27.480 29.700 -0.103 0.000 1.389 79 E HN 0.832 nan 8.360 nan 0.000 0.413 80 A N 1.572 124.386 122.820 -0.011 0.000 2.462 80 A HA 0.187 4.508 4.320 0.000 0.000 0.243 80 A C 0.527 178.149 177.584 0.063 0.000 1.076 80 A CA 0.212 52.262 52.037 0.021 0.000 0.773 80 A CB 0.496 19.509 19.000 0.021 0.000 1.010 80 A HN 0.228 nan 8.150 nan 0.000 0.493 81 K N 2.460 122.898 120.400 0.063 0.000 2.312 81 K HA 0.357 4.678 4.320 0.000 0.000 0.287 81 K C -0.350 176.307 176.600 0.096 0.000 1.062 81 K CA -0.340 56.001 56.287 0.090 0.000 0.934 81 K CB 0.615 33.152 32.500 0.061 0.000 1.027 81 K HN 0.654 nan 8.250 nan 0.000 0.478 82 V N 3.896 123.901 119.914 0.151 0.000 2.465 82 V HA 0.140 4.260 4.120 0.000 0.000 0.279 82 V C 0.874 176.991 176.094 0.038 0.000 1.045 82 V CA -0.002 62.367 62.300 0.116 0.000 0.938 82 V CB 1.415 33.360 31.823 0.204 0.000 0.986 82 V HN 1.092 nan 8.190 nan 0.000 0.467 83 E N 5.355 125.559 120.200 0.007 0.000 2.022 83 E HA 0.122 4.472 4.350 0.000 0.000 0.190 83 E C 0.320 176.884 176.600 -0.059 0.000 0.973 83 E CA 0.573 56.959 56.400 -0.023 0.000 0.816 83 E CB 0.339 30.030 29.700 -0.015 0.000 0.781 83 E HN 0.799 nan 8.360 nan 0.000 0.456 84 K N -0.109 120.255 120.400 -0.059 0.000 2.444 84 K HA 0.549 4.870 4.320 0.000 0.000 0.252 84 K C -1.185 175.355 176.600 -0.100 0.000 0.993 84 K CA -0.667 55.570 56.287 -0.084 0.000 0.847 84 K CB 2.312 34.771 32.500 -0.068 0.000 1.340 84 K HN 0.054 nan 8.250 nan 0.000 0.446 85 L N 1.088 122.230 121.223 -0.134 0.000 2.410 85 L HA 0.443 4.784 4.340 0.000 0.000 0.270 85 L C -1.027 175.756 176.870 -0.145 0.000 0.983 85 L CA -1.026 53.712 54.840 -0.170 0.000 0.822 85 L CB 2.047 43.905 42.059 -0.334 0.000 1.285 85 L HN 0.704 nan 8.230 nan 0.000 0.409 86 c N 5.095 123.599 118.600 -0.159 0.000 2.273 86 c HA 0.793 5.363 4.570 0.000 0.000 0.328 86 c C 0.107 174.051 174.090 -0.244 0.000 1.275 86 c CA -0.383 55.831 56.329 -0.192 0.000 1.704 86 c CB 0.131 42.518 42.510 -0.205 0.000 2.326 86 c HN 0.600 nan 8.230 nan 0.000 0.517 87 V N 4.298 124.090 119.914 -0.204 0.000 3.001 87 V HA 0.695 4.815 4.120 0.000 0.000 0.314 87 V C -0.861 175.089 176.094 -0.241 0.000 1.099 87 V CA -0.877 61.330 62.300 -0.155 0.000 0.989 87 V CB 1.706 33.609 31.823 0.133 0.000 1.040 87 V HN 0.916 nan 8.190 nan 0.000 0.434 88 W N 3.460 124.761 121.300 0.002 0.000 2.335 88 W HA 0.345 5.005 4.660 0.000 0.000 0.306 88 W C 0.591 177.025 176.519 -0.142 0.000 1.216 88 W CA -0.048 57.278 57.345 -0.031 0.000 1.237 88 W CB 1.335 30.803 29.460 0.013 0.000 1.243 88 W HN 1.037 nan 8.180 nan 0.000 0.493 89 N N 1.237 119.913 118.700 -0.040 0.000 2.322 89 N HA -0.151 4.589 4.740 0.000 0.000 0.194 89 N C 0.586 176.104 175.510 0.013 0.000 1.126 89 N CA 0.168 53.024 53.050 -0.323 0.000 0.845 89 N CB -0.453 37.864 38.487 -0.283 0.000 0.976 89 N HN 0.341 nan 8.380 nan 0.000 0.475 90 N N -0.205 118.572 118.700 0.128 0.000 2.336 90 N HA 0.006 4.746 4.740 0.000 0.000 0.189 90 N C -0.309 175.281 175.510 0.134 0.000 1.113 90 N CA 0.146 53.272 53.050 0.127 0.000 0.858 90 N CB 0.383 38.935 38.487 0.108 0.000 0.970 90 N HN 0.022 nan 8.380 nan 0.000 0.471 91 K N 0.480 120.996 120.400 0.194 0.000 2.350 91 K HA 0.472 4.792 4.320 0.000 0.000 0.241 91 K C -0.888 175.874 176.600 0.270 0.000 0.994 91 K CA -0.396 56.005 56.287 0.190 0.000 0.839 91 K CB 2.125 34.732 32.500 0.178 0.000 1.244 91 K HN -0.134 nan 8.250 nan 0.000 0.443 92 T N 3.001 117.654 114.554 0.165 0.000 3.031 92 T HA 0.329 4.679 4.350 0.000 0.000 0.305 92 T C -2.370 172.359 174.700 0.050 0.000 0.985 92 T CA -1.074 61.090 62.100 0.107 0.000 1.008 92 T CB 1.676 70.580 68.868 0.059 0.000 1.005 92 T HN 0.438 nan 8.240 nan 0.000 0.444 93 P HA 0.165 nan 4.420 nan 0.000 0.270 93 P C -0.415 176.987 177.300 0.170 0.000 1.223 93 P CA -0.379 62.714 63.100 -0.012 0.000 0.785 93 P CB 0.517 32.168 31.700 -0.082 0.000 0.923 94 H N -0.257 118.881 119.070 0.113 0.000 3.070 94 H HA 0.217 4.774 4.556 0.000 0.000 0.313 94 H C 0.565 176.112 175.328 0.366 0.000 0.997 94 H CA -0.624 55.593 56.048 0.282 0.000 1.438 94 H CB 0.439 30.443 29.762 0.403 0.000 1.455 94 H HN 0.512 nan 8.280 nan 0.000 0.575 95 A N 5.071 128.162 122.820 0.451 0.000 2.331 95 A HA 0.286 4.607 4.320 0.000 0.000 0.283 95 A C 0.279 178.096 177.584 0.388 0.000 1.142 95 A CA -0.623 51.662 52.037 0.414 0.000 0.812 95 A CB 0.215 19.459 19.000 0.407 0.000 1.074 95 A HN 0.691 nan 8.150 nan 0.000 0.497 96 I N 2.111 122.851 120.570 0.284 0.000 2.496 96 I HA 0.231 4.401 4.170 0.000 0.000 0.285 96 I C 1.244 177.396 176.117 0.057 0.000 1.080 96 I CA 0.130 61.500 61.300 0.116 0.000 1.404 96 I CB 1.492 39.548 38.000 0.093 0.000 1.403 96 I HN 0.785 nan 8.210 nan 0.000 0.539 97 A N 5.210 127.881 122.820 -0.249 0.000 2.055 97 A HA 0.732 5.053 4.320 0.000 0.000 0.205 97 A C 0.772 178.222 177.584 -0.224 0.000 1.235 97 A CA 0.669 52.421 52.037 -0.475 0.000 0.822 97 A CB 0.319 18.638 19.000 -1.135 0.000 0.903 97 A HN 0.773 nan 8.150 nan 0.000 0.473 98 A N -1.099 121.616 122.820 -0.174 0.000 2.601 98 A HA 0.686 5.006 4.320 0.000 0.000 0.291 98 A C -1.381 176.156 177.584 -0.080 0.000 1.075 98 A CA -0.168 51.809 52.037 -0.100 0.000 0.671 98 A CB 0.591 19.531 19.000 -0.101 0.000 1.277 98 A HN 0.798 nan 8.150 nan 0.000 0.417 99 I N 0.609 121.153 120.570 -0.045 0.000 2.802 99 I HA 0.709 4.880 4.170 0.000 0.000 0.298 99 I C -0.623 175.482 176.117 -0.019 0.000 1.176 99 I CA -0.310 60.971 61.300 -0.032 0.000 1.025 99 I CB 2.327 40.327 38.000 0.001 0.000 1.243 99 I HN 1.015 nan 8.210 nan 0.000 0.424 100 S N 7.155 122.844 115.700 -0.019 0.000 2.526 100 S HA 0.778 5.248 4.470 0.000 0.000 0.293 100 S C -0.950 173.652 174.600 0.003 0.000 1.092 100 S CA -0.842 57.351 58.200 -0.010 0.000 0.980 100 S CB 1.984 65.172 63.200 -0.020 0.000 1.048 100 S HN 0.640 nan 8.310 nan 0.000 0.483 101 M N 2.074 121.679 119.600 0.009 0.000 2.393 101 M HA 0.809 5.289 4.480 0.000 0.000 0.299 101 M C -0.739 175.568 176.300 0.012 0.000 1.103 101 M CA -0.543 54.769 55.300 0.019 0.000 0.910 101 M CB 2.417 35.033 32.600 0.027 0.000 1.659 101 M HN 1.083 nan 8.290 nan 0.000 0.445 102 A N 2.411 125.238 122.820 0.013 0.000 2.599 102 A HA 0.732 5.053 4.320 0.000 0.000 0.294 102 A C -1.851 175.740 177.584 0.011 0.000 1.055 102 A CA -0.884 51.158 52.037 0.008 0.000 0.683 102 A CB 1.684 20.686 19.000 0.002 0.000 1.278 102 A HN 0.801 nan 8.150 nan 0.000 0.412 103 N N 0.000 118.706 118.700 0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.011 0.000 0.885 103 N CB 0.000 38.493 38.487 0.011 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667