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 3lui_1_A DATA FIRST_RESID 2 DATA SEQUENCE HFSIPETESR SXXXXXSAYV AYNIHVNGVL HCRVRYSQLL GLHEQLRKEY DATA SEQUENCE GANVLPAFPP KKLFSLTPAE VEQRREQLEK YMQAVRQDPL LGSSETFNSF DATA SEQUENCE LRRAQQETQ 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.429 175.328 0.168 0.000 0.993 2 H CA 0.000 56.146 56.048 0.164 0.000 1.023 2 H CB 0.000 29.816 29.762 0.089 0.000 1.292 3 F N 3.105 123.258 119.950 0.340 0.000 2.412 3 F HA 0.478 5.020 4.527 0.027 0.000 0.348 3 F C 0.972 176.847 175.800 0.125 0.000 1.102 3 F CA 0.454 58.564 58.000 0.183 0.000 1.196 3 F CB 1.361 40.470 39.000 0.181 0.000 1.144 3 F HN 0.504 nan 8.300 nan 0.000 0.541 4 S N 3.116 118.907 115.700 0.150 0.000 2.627 4 S HA 0.797 5.285 4.470 0.029 0.000 0.283 4 S C -0.965 173.735 174.600 0.166 0.000 1.127 4 S CA -0.905 57.354 58.200 0.099 0.000 0.863 4 S CB 1.843 64.988 63.200 -0.091 0.000 1.121 4 S HN 0.441 nan 8.310 nan 0.000 0.479 5 I N 1.982 122.643 120.570 0.152 0.000 2.698 5 I HA 0.314 4.502 4.170 0.029 0.000 0.276 5 I C -2.020 174.165 176.117 0.112 0.000 1.166 5 I CA -2.009 59.406 61.300 0.192 0.000 1.101 5 I CB 1.934 40.085 38.000 0.252 0.000 1.305 5 I HN 0.518 nan 8.210 nan 0.000 0.526 6 P HA 0.029 nan 4.420 nan 0.000 0.227 6 P C 0.337 177.632 177.300 -0.008 0.000 1.161 6 P CA 1.027 64.094 63.100 -0.055 0.000 0.788 6 P CB 0.922 32.490 31.700 -0.220 0.000 0.822 7 E N -0.930 119.293 120.200 0.039 0.000 2.390 7 E HA 0.407 4.774 4.350 0.029 0.000 0.277 7 E C -0.987 175.645 176.600 0.053 0.000 0.939 7 E CA -0.666 55.756 56.400 0.038 0.000 0.769 7 E CB 1.848 31.561 29.700 0.021 0.000 1.251 7 E HN -0.147 nan 8.360 nan 0.000 0.450 8 T N -0.569 113.973 114.554 -0.020 0.000 2.942 8 T HA 0.692 5.059 4.350 0.029 0.000 0.289 8 T C -0.360 174.274 174.700 -0.111 0.000 1.044 8 T CA -0.842 61.176 62.100 -0.137 0.000 1.023 8 T CB 1.681 70.385 68.868 -0.274 0.000 1.123 8 T HN 0.389 nan 8.240 nan 0.000 0.512 9 E N 0.119 120.231 120.200 -0.147 0.000 2.369 9 E HA 0.527 4.894 4.350 0.029 0.000 0.270 9 E C -1.194 175.299 176.600 -0.179 0.000 0.909 9 E CA -0.984 55.341 56.400 -0.125 0.000 0.775 9 E CB 2.258 31.903 29.700 -0.093 0.000 1.270 9 E HN 0.614 nan 8.360 nan 0.000 0.445 10 S N 1.325 116.926 115.700 -0.164 0.000 2.452 10 S HA 0.418 4.905 4.470 0.029 0.000 0.284 10 S C -0.566 173.873 174.600 -0.268 0.000 1.171 10 S CA -0.384 57.690 58.200 -0.210 0.000 1.064 10 S CB 0.206 63.324 63.200 -0.138 0.000 0.967 10 S HN 0.389 nan 8.310 nan 0.000 0.484 11 R N 1.778 121.984 120.500 -0.490 0.000 2.950 11 R HA 0.769 5.126 4.340 0.029 0.000 0.253 11 R C -0.800 175.151 176.300 -0.581 0.000 1.168 11 R CA -0.840 54.944 56.100 -0.527 0.000 1.014 11 R CB 1.958 31.922 30.300 -0.561 0.000 1.228 11 R HN 0.757 nan 8.270 nan 0.000 0.487 19 A N 1.653 124.536 122.820 0.105 0.000 2.371 19 A HA 0.773 5.110 4.320 0.029 0.000 0.257 19 A C -0.287 177.377 177.584 0.134 0.000 1.089 19 A CA -0.342 51.726 52.037 0.050 0.000 0.794 19 A CB 0.051 19.040 19.000 -0.018 0.000 1.029 19 A HN 1.356 nan 8.150 nan 0.000 0.488 20 Y N -1.362 118.948 120.300 0.017 0.000 2.625 20 Y HA 0.632 5.199 4.550 0.029 0.000 0.338 20 Y C -0.886 175.014 175.900 -0.001 0.000 1.123 20 Y CA -1.582 56.534 58.100 0.026 0.000 1.046 20 Y CB 0.698 39.192 38.460 0.055 0.000 1.299 20 Y HN 0.363 nan 8.280 nan 0.000 0.464 21 V N 2.413 122.406 119.914 0.133 0.000 2.461 21 V HA 0.707 4.845 4.120 0.029 0.000 0.275 21 V C 0.247 176.348 176.094 0.012 0.000 1.047 21 V CA -0.090 62.173 62.300 -0.061 0.000 0.955 21 V CB 0.486 32.234 31.823 -0.124 0.000 0.988 21 V HN 0.985 nan 8.190 nan 0.000 0.471 22 A N 4.985 127.719 122.820 -0.145 0.000 2.324 22 A HA 0.814 5.151 4.320 0.029 0.000 0.330 22 A C -1.254 176.196 177.584 -0.222 0.000 1.165 22 A CA -0.470 51.571 52.037 0.007 0.000 0.813 22 A CB 0.666 19.704 19.000 0.063 0.000 1.197 22 A HN 0.723 nan 8.150 nan 0.000 0.484 23 Y N 1.584 121.991 120.300 0.180 0.000 2.331 23 Y HA 0.300 4.867 4.550 0.029 0.000 0.338 23 Y C 0.052 176.052 175.900 0.167 0.000 0.976 23 Y CA -0.762 57.438 58.100 0.167 0.000 1.137 23 Y CB 1.510 40.085 38.460 0.192 0.000 1.172 23 Y HN 0.606 nan 8.280 nan 0.000 0.478 24 N N 4.728 123.586 118.700 0.264 0.000 2.521 24 N HA 0.271 5.028 4.740 0.029 0.000 0.236 24 N C -0.634 175.071 175.510 0.325 0.000 1.067 24 N CA -0.109 53.084 53.050 0.239 0.000 0.939 24 N CB 0.506 39.132 38.487 0.232 0.000 1.201 24 N HN 0.591 nan 8.380 nan 0.000 0.511 25 I N 2.309 123.034 120.570 0.258 0.000 2.471 25 I HA 0.059 4.246 4.170 0.029 0.000 0.286 25 I C 0.323 176.519 176.117 0.131 0.000 1.079 25 I CA -0.118 61.338 61.300 0.260 0.000 1.398 25 I CB 0.256 38.428 38.000 0.285 0.000 1.403 25 I HN 0.297 nan 8.210 nan 0.000 0.530 26 H N 4.100 123.169 119.070 -0.002 0.000 2.573 26 H HA 0.624 5.198 4.556 0.029 0.000 0.351 26 H C -0.809 174.363 175.328 -0.259 0.000 1.163 26 H CA -0.540 55.462 56.048 -0.077 0.000 1.205 26 H CB 2.011 31.738 29.762 -0.058 0.000 1.605 26 H HN 0.202 nan 8.280 nan 0.000 0.525 27 V N 2.679 122.489 119.914 -0.174 0.000 2.531 27 V HA 0.147 4.284 4.120 0.029 0.000 0.301 27 V C -0.293 175.738 176.094 -0.104 0.000 1.034 27 V CA -1.110 61.005 62.300 -0.308 0.000 0.865 27 V CB 1.404 32.931 31.823 -0.492 0.000 0.995 27 V HN 0.928 nan 8.190 nan 0.000 0.424 28 N N 3.709 122.372 118.700 -0.060 0.000 2.710 28 N HA -0.215 4.543 4.740 0.029 0.000 0.249 28 N C 1.146 176.652 175.510 -0.007 0.000 1.059 28 N CA 1.772 54.816 53.050 -0.008 0.000 0.720 28 N CB -1.105 37.395 38.487 0.022 0.000 0.983 28 N HN 1.597 nan 8.380 nan 0.000 0.544 29 G N -3.344 105.448 108.800 -0.013 0.000 2.159 29 G HA2 -0.276 3.701 3.960 0.029 0.000 0.256 29 G HA3 -0.276 3.701 3.960 0.029 0.000 0.256 29 G C -0.094 174.912 174.900 0.178 0.000 0.977 29 G CA 0.314 45.430 45.100 0.026 0.000 0.652 29 G HN 0.548 nan 8.290 nan 0.000 0.531 30 V N 1.221 121.231 119.914 0.161 0.000 2.495 30 V HA 0.628 4.765 4.120 0.029 0.000 0.298 30 V C 0.603 176.631 176.094 -0.111 0.000 1.031 30 V CA -0.944 61.414 62.300 0.097 0.000 0.871 30 V CB 1.735 33.569 31.823 0.018 0.000 0.988 30 V HN 0.498 nan 8.190 nan 0.000 0.432 31 L N 3.912 124.897 121.223 -0.397 0.000 2.628 31 L HA 0.084 4.441 4.340 0.029 0.000 0.274 31 L C 0.830 177.510 176.870 -0.316 0.000 1.209 31 L CA 1.161 55.539 54.840 -0.770 0.000 0.930 31 L CB -0.036 41.737 42.059 -0.477 0.000 1.183 31 L HN 0.824 nan 8.230 nan 0.000 0.492 32 H N 4.241 123.098 119.070 -0.354 0.000 2.393 32 H HA 0.347 4.919 4.556 0.028 0.000 0.301 32 H C 0.115 175.351 175.328 -0.153 0.000 1.019 32 H CA 0.825 56.745 56.048 -0.213 0.000 1.311 32 H CB 0.635 30.265 29.762 -0.220 0.000 1.475 32 H HN 0.787 nan 8.280 nan 0.000 0.572 33 C N -0.331 118.951 119.300 -0.030 0.000 3.285 33 C HA 0.640 5.117 4.460 0.029 0.000 0.325 33 C C -0.972 174.042 174.990 0.041 0.000 1.304 33 C CA -1.289 57.702 59.018 -0.045 0.000 1.319 33 C CB 1.660 29.380 27.740 -0.033 0.000 1.640 33 C HN 0.583 nan 8.230 nan 0.000 0.477 34 R N 1.385 121.907 120.500 0.035 0.000 2.338 34 R HA 0.825 5.183 4.340 0.029 0.000 0.317 34 R C -0.611 175.777 176.300 0.147 0.000 0.968 34 R CA -0.266 55.897 56.100 0.104 0.000 0.849 34 R CB 1.573 31.915 30.300 0.069 0.000 1.128 34 R HN 1.397 nan 8.270 nan 0.000 0.448 35 V N 1.381 121.445 119.914 0.250 0.000 3.114 35 V HA 0.664 4.801 4.120 0.029 0.000 0.308 35 V C -0.793 175.543 176.094 0.402 0.000 1.168 35 V CA -1.283 61.194 62.300 0.296 0.000 1.015 35 V CB 1.863 33.901 31.823 0.360 0.000 1.050 35 V HN 0.929 nan 8.190 nan 0.000 0.433 36 R N 1.473 122.183 120.500 0.350 0.000 2.674 36 R HA 0.477 4.835 4.340 0.029 0.000 0.266 36 R C 0.683 177.222 176.300 0.398 0.000 1.016 36 R CA -0.451 55.897 56.100 0.413 0.000 1.062 36 R CB 0.903 31.320 30.300 0.195 0.000 1.142 36 R HN 0.875 nan 8.270 nan 0.000 0.517 37 Y N 1.649 122.156 120.300 0.345 0.000 2.114 37 Y HA -0.312 4.257 4.550 0.031 0.000 0.282 37 Y C 2.494 178.496 175.900 0.171 0.000 1.165 37 Y CA 2.799 61.031 58.100 0.220 0.000 1.148 37 Y CB -0.216 38.370 38.460 0.209 0.000 0.972 37 Y HN 0.837 nan 8.280 nan 0.000 0.504 38 S N -0.354 115.447 115.700 0.168 0.000 2.402 38 S HA -0.314 4.174 4.470 0.029 0.000 0.233 38 S C 1.798 176.361 174.600 -0.061 0.000 1.030 38 S CA 1.677 59.890 58.200 0.020 0.000 1.003 38 S CB -0.685 62.553 63.200 0.062 0.000 0.813 38 S HN 0.734 nan 8.310 nan 0.000 0.477 39 Q N 0.746 120.561 119.800 0.026 0.000 2.083 39 Q HA 0.157 4.514 4.340 0.029 0.000 0.198 39 Q C 2.356 178.308 176.000 -0.079 0.000 0.969 39 Q CA 1.371 57.221 55.803 0.079 0.000 0.838 39 Q CB -0.373 28.538 28.738 0.289 0.000 0.900 39 Q HN 0.544 nan 8.270 nan 0.000 0.436 40 L N 0.319 121.495 121.223 -0.078 0.000 2.141 40 L HA -0.176 4.182 4.340 0.029 0.000 0.209 40 L C 2.322 178.872 176.870 -0.533 0.000 1.094 40 L CA 0.339 55.063 54.840 -0.192 0.000 0.763 40 L CB -0.354 41.748 42.059 0.071 0.000 0.908 40 L HN 0.261 nan 8.230 nan 0.000 0.437 41 L N 0.358 121.201 121.223 -0.632 0.000 2.017 41 L HA -0.073 4.285 4.340 0.029 0.000 0.208 41 L C 2.362 178.897 176.870 -0.559 0.000 1.073 41 L CA 2.161 56.453 54.840 -0.914 0.000 0.745 41 L CB -1.115 40.590 42.059 -0.589 0.000 0.894 41 L HN 0.118 nan 8.230 nan 0.000 0.432 42 G N -0.539 108.058 108.800 -0.339 0.000 2.422 42 G HA2 -0.272 3.706 3.960 0.029 0.000 0.218 42 G HA3 -0.272 3.706 3.960 0.029 0.000 0.218 42 G C 1.571 176.321 174.900 -0.251 0.000 1.146 42 G CA 0.928 45.894 45.100 -0.223 0.000 0.769 42 G HN 0.422 nan 8.290 nan 0.000 0.547 43 L N 0.327 121.339 121.223 -0.352 0.000 1.994 43 L HA -0.044 4.314 4.340 0.029 0.000 0.208 43 L C 2.541 179.273 176.870 -0.229 0.000 1.071 43 L CA 2.714 57.338 54.840 -0.360 0.000 0.745 43 L CB -1.054 40.634 42.059 -0.618 0.000 0.892 43 L HN 0.428 nan 8.230 nan 0.000 0.431 44 H N -0.359 118.451 119.070 -0.433 0.000 2.319 44 H HA -0.177 4.397 4.556 0.030 0.000 0.299 44 H C 2.075 177.260 175.328 -0.239 0.000 1.092 44 H CA 2.369 58.204 56.048 -0.354 0.000 1.302 44 H CB -0.036 29.203 29.762 -0.872 0.000 1.373 44 H HN 0.556 nan 8.280 nan 0.000 0.497 45 E N -0.615 119.400 120.200 -0.308 0.000 2.110 45 E HA -0.241 4.126 4.350 0.029 0.000 0.193 45 E C 2.248 178.725 176.600 -0.206 0.000 0.988 45 E CA 1.125 57.377 56.400 -0.247 0.000 0.804 45 E CB -0.017 29.591 29.700 -0.154 0.000 0.745 45 E HN 0.472 nan 8.360 nan 0.000 0.458 46 Q N 0.988 120.687 119.800 -0.169 0.000 2.083 46 Q HA -0.084 4.273 4.340 0.029 0.000 0.198 46 Q C 1.990 177.926 176.000 -0.108 0.000 0.969 46 Q CA 1.182 56.914 55.803 -0.118 0.000 0.838 46 Q CB -0.137 28.552 28.738 -0.081 0.000 0.900 46 Q HN 0.273 nan 8.270 nan 0.000 0.436 47 L N 0.057 121.226 121.223 -0.089 0.000 2.083 47 L HA -0.152 4.205 4.340 0.029 0.000 0.209 47 L C 2.524 179.377 176.870 -0.029 0.000 1.083 47 L CA 1.379 56.231 54.840 0.019 0.000 0.752 47 L CB -0.406 41.686 42.059 0.055 0.000 0.899 47 L HN 0.193 nan 8.230 nan 0.000 0.433 48 R N 0.969 121.352 120.500 -0.195 0.000 2.081 48 R HA -0.159 4.199 4.340 0.029 0.000 0.235 48 R C 2.115 178.345 176.300 -0.117 0.000 1.131 48 R CA 1.606 57.596 56.100 -0.182 0.000 0.960 48 R CB -0.238 29.886 30.300 -0.294 0.000 0.856 48 R HN 0.191 nan 8.270 nan 0.000 0.436 49 K N 0.159 120.480 120.400 -0.132 0.000 2.063 49 K HA -0.169 4.169 4.320 0.029 0.000 0.208 49 K C 2.124 178.627 176.600 -0.161 0.000 1.048 49 K CA 2.150 58.365 56.287 -0.121 0.000 0.928 49 K CB -0.120 32.313 32.500 -0.112 0.000 0.713 49 K HN 0.383 nan 8.250 nan 0.000 0.442 50 E N -0.730 119.327 120.200 -0.238 0.000 2.112 50 E HA -0.123 4.245 4.350 0.029 0.000 0.190 50 E C 1.216 177.468 176.600 -0.579 0.000 0.979 50 E CA 1.065 57.184 56.400 -0.468 0.000 0.814 50 E CB 0.128 29.413 29.700 -0.691 0.000 0.762 50 E HN 0.360 nan 8.360 nan 0.000 0.460 51 Y N -1.437 118.822 120.300 -0.067 0.000 2.445 51 Y HA 0.317 4.876 4.550 0.014 0.000 0.247 51 Y C 1.437 177.303 175.900 -0.057 0.000 1.129 51 Y CA 0.274 58.337 58.100 -0.062 0.000 1.251 51 Y CB 1.447 39.863 38.460 -0.072 0.000 1.176 51 Y HN 0.098 nan 8.280 nan 0.000 0.522 52 G N -0.179 108.641 108.800 0.033 0.000 2.157 52 G HA2 -0.024 3.953 3.960 0.029 0.000 0.239 52 G HA3 -0.024 3.953 3.960 0.029 0.000 0.239 52 G C 0.883 175.790 174.900 0.012 0.000 0.982 52 G CA 0.456 45.562 45.100 0.009 0.000 0.650 52 G HN 1.135 nan 8.290 nan 0.000 0.527 53 A N -0.718 122.112 122.820 0.016 0.000 1.249 53 A HA -0.238 4.099 4.320 0.029 0.000 0.251 53 A C 1.431 179.035 177.584 0.034 0.000 1.576 53 A CA 1.369 53.417 52.037 0.019 0.000 1.095 53 A CB -1.642 17.370 19.000 0.020 0.000 1.471 53 A HN 1.288 nan 8.150 nan 0.000 0.723 54 N N 0.651 119.367 118.700 0.026 0.000 2.786 54 N HA 0.081 4.838 4.740 0.029 0.000 0.201 54 N C 1.028 176.541 175.510 0.006 0.000 1.405 54 N CA 1.307 54.368 53.050 0.020 0.000 0.959 54 N CB -0.083 38.411 38.487 0.013 0.000 1.092 54 N HN 0.602 nan 8.380 nan 0.000 0.449 55 V N -0.736 119.180 119.914 0.004 0.000 3.484 55 V HA 0.185 4.323 4.120 0.029 0.000 0.252 55 V C 0.853 176.917 176.094 -0.050 0.000 1.282 55 V CA 0.201 62.481 62.300 -0.033 0.000 1.104 55 V CB 0.618 32.420 31.823 -0.035 0.000 0.868 55 V HN 0.083 nan 8.190 nan 0.000 0.457 56 L N 1.416 122.641 121.223 0.004 0.000 2.379 56 L HA 0.429 4.787 4.340 0.029 0.000 0.269 56 L C -2.117 174.811 176.870 0.097 0.000 1.084 56 L CA -1.633 53.231 54.840 0.040 0.000 0.802 56 L CB 0.756 42.911 42.059 0.160 0.000 1.175 56 L HN 0.112 nan 8.230 nan 0.000 0.448 57 P HA 0.147 nan 4.420 nan 0.000 0.272 57 P C -0.901 176.574 177.300 0.292 0.000 1.230 57 P CA -0.531 62.642 63.100 0.122 0.000 0.788 57 P CB 0.504 32.226 31.700 0.036 0.000 0.949 58 A N 1.745 124.680 122.820 0.192 0.000 2.511 58 A HA 0.187 4.524 4.320 0.029 0.000 0.242 58 A C -0.290 177.360 177.584 0.110 0.000 1.069 58 A CA 0.009 52.134 52.037 0.147 0.000 0.763 58 A CB -0.841 18.202 19.000 0.072 0.000 1.001 58 A HN 0.492 nan 8.150 nan 0.000 0.498 59 F N 4.049 123.825 119.950 -0.290 0.000 2.396 59 F HA 0.506 5.050 4.527 0.029 0.000 0.343 59 F C -1.977 173.642 175.800 -0.301 0.000 1.104 59 F CA -2.292 55.345 58.000 -0.605 0.000 1.161 59 F CB 0.889 39.143 39.000 -1.242 0.000 1.146 59 F HN 0.357 nan 8.300 nan 0.000 0.522 60 P HA 0.092 nan 4.420 nan 0.000 0.263 60 P C -2.567 174.590 177.300 -0.239 0.000 1.195 60 P CA -0.604 62.197 63.100 -0.498 0.000 0.762 60 P CB -0.025 31.353 31.700 -0.537 0.000 0.799 61 P HA 0.166 nan 4.420 nan 0.000 0.276 61 P C -0.530 176.816 177.300 0.076 0.000 1.244 61 P CA -0.464 62.677 63.100 0.068 0.000 0.801 61 P CB 0.940 32.654 31.700 0.024 0.000 1.006 62 K N 1.559 122.052 120.400 0.156 0.000 2.469 62 K HA 0.137 4.474 4.320 0.029 0.000 0.274 62 K C 0.574 177.159 176.600 -0.025 0.000 0.983 62 K CA 0.071 56.399 56.287 0.068 0.000 0.974 62 K CB 0.198 32.775 32.500 0.129 0.000 0.913 62 K HN 0.297 nan 8.250 nan 0.000 0.493 63 K N 2.338 122.690 120.400 -0.080 0.000 2.208 63 K HA 0.283 4.621 4.320 0.029 0.000 0.247 63 K C 0.671 177.222 176.600 -0.081 0.000 0.953 63 K CA -0.514 55.743 56.287 -0.049 0.000 0.837 63 K CB 1.361 33.836 32.500 -0.042 0.000 1.131 63 K HN 0.471 nan 8.250 nan 0.000 0.431 64 L N 0.860 122.002 121.223 -0.135 0.000 2.607 64 L HA 0.284 4.642 4.340 0.029 0.000 0.228 64 L C -0.388 176.038 176.870 -0.740 0.000 1.123 64 L CA 0.212 54.794 54.840 -0.431 0.000 0.890 64 L CB 0.037 41.756 42.059 -0.567 0.000 1.103 64 L HN 0.367 nan 8.230 nan 0.000 0.468 65 F N -1.030 118.913 119.950 -0.012 0.000 2.601 65 F HA 0.289 4.833 4.527 0.029 0.000 0.309 65 F C 0.610 176.402 175.800 -0.013 0.000 1.089 65 F CA -1.242 56.752 58.000 -0.008 0.000 0.940 65 F CB 1.479 40.474 39.000 -0.008 0.000 1.273 65 F HN -0.208 nan 8.300 nan 0.000 0.450 66 S N 1.772 117.578 115.700 0.177 0.000 2.558 66 S HA 0.288 4.775 4.470 0.029 0.000 0.293 66 S C -0.494 174.156 174.600 0.084 0.000 1.292 66 S CA -0.656 57.602 58.200 0.097 0.000 1.063 66 S CB 0.140 63.388 63.200 0.079 0.000 0.831 66 S HN 0.437 nan 8.310 nan 0.000 0.499 67 L N 3.671 124.923 121.223 0.048 0.000 2.380 67 L HA 0.286 4.643 4.340 0.029 0.000 0.273 67 L C 1.406 178.291 176.870 0.025 0.000 1.138 67 L CA 0.324 55.183 54.840 0.032 0.000 0.832 67 L CB 0.472 42.541 42.059 0.016 0.000 1.124 67 L HN 1.000 nan 8.230 nan 0.000 0.454 68 T N 0.794 115.358 114.554 0.017 0.000 2.813 68 T HA 0.198 4.565 4.350 0.029 0.000 0.297 68 T C -1.771 172.933 174.700 0.007 0.000 1.036 68 T CA -1.305 60.799 62.100 0.007 0.000 1.044 68 T CB 0.451 69.317 68.868 -0.002 0.000 0.993 68 T HN 0.432 nan 8.240 nan 0.000 0.535 69 P HA -0.063 nan 4.420 nan 0.000 0.215 69 P C 1.716 179.021 177.300 0.009 0.000 1.153 69 P CA 1.592 64.693 63.100 0.003 0.000 0.853 69 P CB -0.363 31.336 31.700 -0.003 0.000 0.788 70 A N -0.074 122.750 122.820 0.005 0.000 1.902 70 A HA -0.255 4.083 4.320 0.029 0.000 0.217 70 A C 2.172 179.763 177.584 0.012 0.000 1.181 70 A CA 1.816 53.858 52.037 0.007 0.000 0.623 70 A CB -1.279 17.722 19.000 0.001 0.000 0.818 70 A HN 0.181 nan 8.150 nan 0.000 0.443 71 E N -0.512 119.694 120.200 0.010 0.000 2.077 71 E HA -0.120 4.247 4.350 0.029 0.000 0.193 71 E C 1.986 178.602 176.600 0.026 0.000 0.989 71 E CA 1.230 57.636 56.400 0.010 0.000 0.800 71 E CB -0.241 29.462 29.700 0.006 0.000 0.746 71 E HN 0.396 nan 8.360 nan 0.000 0.452 72 V N 1.502 121.440 119.914 0.041 0.000 2.295 72 V HA -0.291 3.846 4.120 0.029 0.000 0.246 72 V C 2.417 178.579 176.094 0.113 0.000 1.049 72 V CA 2.200 64.551 62.300 0.085 0.000 1.024 72 V CB -0.511 31.340 31.823 0.047 0.000 0.648 72 V HN 0.348 nan 8.190 nan 0.000 0.447 73 E N -0.021 120.219 120.200 0.067 0.000 2.077 73 E HA -0.326 4.042 4.350 0.029 0.000 0.193 73 E C 2.275 178.912 176.600 0.062 0.000 0.989 73 E CA 1.829 58.268 56.400 0.066 0.000 0.800 73 E CB -0.181 29.541 29.700 0.037 0.000 0.746 73 E HN 0.711 nan 8.360 nan 0.000 0.452 74 Q N 0.598 120.422 119.800 0.039 0.000 2.050 74 Q HA -0.220 4.138 4.340 0.029 0.000 0.202 74 Q C 2.396 178.402 176.000 0.011 0.000 0.980 74 Q CA 1.603 57.417 55.803 0.019 0.000 0.840 74 Q CB -0.115 28.625 28.738 0.003 0.000 0.898 74 Q HN 0.182 nan 8.270 nan 0.000 0.424 75 R N 0.232 120.742 120.500 0.017 0.000 2.081 75 R HA -0.153 4.204 4.340 0.029 0.000 0.235 75 R C 2.477 178.760 176.300 -0.027 0.000 1.131 75 R CA 1.438 57.520 56.100 -0.030 0.000 0.960 75 R CB -0.228 30.060 30.300 -0.020 0.000 0.856 75 R HN 0.182 nan 8.270 nan 0.000 0.436 76 R N 0.788 121.367 120.500 0.132 0.000 2.096 76 R HA -0.193 4.165 4.340 0.029 0.000 0.240 76 R C 1.788 178.138 176.300 0.084 0.000 1.139 76 R CA 2.269 58.482 56.100 0.189 0.000 0.952 76 R CB -0.177 30.299 30.300 0.293 0.000 0.854 76 R HN 0.386 nan 8.270 nan 0.000 0.436 77 E N -0.026 120.213 120.200 0.065 0.000 2.077 77 E HA -0.225 4.142 4.350 0.029 0.000 0.193 77 E C 2.265 178.883 176.600 0.030 0.000 0.989 77 E CA 1.522 57.953 56.400 0.051 0.000 0.800 77 E CB 0.002 29.725 29.700 0.039 0.000 0.746 77 E HN 0.516 nan 8.360 nan 0.000 0.452 78 Q N 0.278 120.073 119.800 -0.009 0.000 2.083 78 Q HA -0.081 4.276 4.340 0.029 0.000 0.198 78 Q C 2.332 178.306 176.000 -0.043 0.000 0.969 78 Q CA 0.829 56.610 55.803 -0.037 0.000 0.838 78 Q CB -0.010 28.675 28.738 -0.089 0.000 0.900 78 Q HN 0.285 nan 8.270 nan 0.000 0.436 79 L N 0.704 121.865 121.223 -0.104 0.000 2.083 79 L HA -0.211 4.146 4.340 0.029 0.000 0.209 79 L C 2.493 179.424 176.870 0.100 0.000 1.083 79 L CA 1.213 56.002 54.840 -0.086 0.000 0.752 79 L CB -0.408 41.512 42.059 -0.232 0.000 0.899 79 L HN 0.330 nan 8.230 nan 0.000 0.433 80 E N 0.794 121.052 120.200 0.098 0.000 2.031 80 E HA -0.254 4.113 4.350 0.029 0.000 0.193 80 E C 2.146 178.838 176.600 0.152 0.000 0.994 80 E CA 1.372 57.866 56.400 0.157 0.000 0.800 80 E CB 0.098 29.882 29.700 0.140 0.000 0.752 80 E HN 0.382 nan 8.360 nan 0.000 0.447 81 K N -0.436 120.030 120.400 0.110 0.000 2.097 81 K HA -0.196 4.141 4.320 0.029 0.000 0.206 81 K C 2.190 178.834 176.600 0.072 0.000 1.049 81 K CA 1.425 57.760 56.287 0.081 0.000 0.933 81 K CB -0.379 32.154 32.500 0.055 0.000 0.717 81 K HN 0.278 nan 8.250 nan 0.000 0.442 82 Y N 1.398 121.689 120.300 -0.015 0.000 2.145 82 Y HA -0.256 4.312 4.550 0.030 0.000 0.286 82 Y C 2.179 178.079 175.900 -0.000 0.000 1.145 82 Y CA 1.536 59.629 58.100 -0.012 0.000 1.148 82 Y CB 0.006 38.450 38.460 -0.026 0.000 0.981 82 Y HN -0.063 nan 8.280 nan 0.000 0.507 83 M N 0.312 120.013 119.600 0.167 0.000 2.132 83 M HA -0.224 4.273 4.480 0.029 0.000 0.263 83 M C 2.074 178.266 176.300 -0.181 0.000 1.065 83 M CA 1.640 56.976 55.300 0.061 0.000 1.122 83 M CB -1.254 31.493 32.600 0.245 0.000 1.365 83 M HN 0.450 nan 8.290 nan 0.000 0.411 84 Q N 0.003 119.765 119.800 -0.063 0.000 2.061 84 Q HA -0.135 4.222 4.340 0.029 0.000 0.204 84 Q C 2.253 178.144 176.000 -0.181 0.000 0.984 84 Q CA 1.929 57.687 55.803 -0.075 0.000 0.846 84 Q CB -0.381 28.387 28.738 0.051 0.000 0.902 84 Q HN 0.582 nan 8.270 nan 0.000 0.421 85 A N 0.378 123.078 122.820 -0.199 0.000 1.902 85 A HA -0.156 4.182 4.320 0.029 0.000 0.217 85 A C 2.363 179.732 177.584 -0.359 0.000 1.181 85 A CA 1.505 53.396 52.037 -0.242 0.000 0.623 85 A CB -0.788 18.079 19.000 -0.222 0.000 0.818 85 A HN 0.220 nan 8.150 nan 0.000 0.443 86 V N 0.154 119.752 119.914 -0.527 0.000 2.295 86 V HA -0.244 3.894 4.120 0.029 0.000 0.246 86 V C 2.691 178.357 176.094 -0.713 0.000 1.049 86 V CA 2.398 64.285 62.300 -0.688 0.000 1.024 86 V CB -0.812 30.472 31.823 -0.898 0.000 0.648 86 V HN 0.685 nan 8.190 nan 0.000 0.447 87 R N 0.516 120.636 120.500 -0.633 0.000 2.120 87 R HA -0.152 4.205 4.340 0.029 0.000 0.234 87 R C 2.111 178.254 176.300 -0.261 0.000 1.123 87 R CA 1.684 57.517 56.100 -0.446 0.000 0.975 87 R CB -0.490 29.557 30.300 -0.423 0.000 0.866 87 R HN 0.594 nan 8.270 nan 0.000 0.446 88 Q N -0.286 119.374 119.800 -0.234 0.000 2.389 88 Q HA -0.023 4.335 4.340 0.029 0.000 0.204 88 Q C -0.338 175.562 176.000 -0.167 0.000 0.944 88 Q CA 0.550 56.260 55.803 -0.154 0.000 0.908 88 Q CB 0.118 28.782 28.738 -0.123 0.000 1.002 88 Q HN 0.377 nan 8.270 nan 0.000 0.493 89 D N 0.475 120.736 120.400 -0.232 0.000 2.383 89 D HA 0.003 4.661 4.640 0.029 0.000 0.252 89 D C -1.743 174.434 176.300 -0.205 0.000 1.166 89 D CA -1.730 52.136 54.000 -0.223 0.000 0.879 89 D CB 1.251 41.880 40.800 -0.284 0.000 1.164 89 D HN -0.159 nan 8.370 nan 0.000 0.462 90 P HA -0.190 nan 4.420 nan 0.000 0.214 90 P C 1.234 178.442 177.300 -0.153 0.000 1.163 90 P CA 0.551 63.577 63.100 -0.124 0.000 0.889 90 P CB 0.119 31.762 31.700 -0.095 0.000 0.790 91 L N -1.190 119.912 121.223 -0.202 0.000 2.007 91 L HA -0.081 4.277 4.340 0.029 0.000 0.205 91 L C 2.355 178.983 176.870 -0.404 0.000 1.073 91 L CA 1.700 56.379 54.840 -0.269 0.000 0.744 91 L CB -1.514 40.362 42.059 -0.306 0.000 0.898 91 L HN -0.154 nan 8.230 nan 0.000 0.435 92 L N -0.379 120.544 121.223 -0.500 0.000 1.990 92 L HA -0.183 4.174 4.340 0.029 0.000 0.213 92 L C 2.469 179.060 176.870 -0.466 0.000 1.072 92 L CA 1.584 56.087 54.840 -0.561 0.000 0.755 92 L CB -1.516 40.218 42.059 -0.542 0.000 0.889 92 L HN 0.497 nan 8.230 nan 0.000 0.432 93 G N -0.878 107.666 108.800 -0.426 0.000 2.498 93 G HA2 -0.235 3.742 3.960 0.029 0.000 0.219 93 G HA3 -0.235 3.742 3.960 0.029 0.000 0.219 93 G C 1.639 176.498 174.900 -0.069 0.000 1.119 93 G CA 1.001 45.902 45.100 -0.332 0.000 0.766 93 G HN 0.528 nan 8.290 nan 0.000 0.552 94 S N 0.034 115.688 115.700 -0.077 0.000 2.535 94 S HA 0.189 4.677 4.470 0.029 0.000 0.214 94 S C 1.274 175.915 174.600 0.067 0.000 0.980 94 S CA 0.454 58.662 58.200 0.012 0.000 0.907 94 S CB -0.126 63.066 63.200 -0.013 0.000 0.790 94 S HN 0.452 nan 8.310 nan 0.000 0.510 95 S N 1.230 116.971 115.700 0.068 0.000 2.562 95 S HA 0.246 4.734 4.470 0.029 0.000 0.281 95 S C 0.805 175.527 174.600 0.204 0.000 1.333 95 S CA -0.178 58.121 58.200 0.166 0.000 1.052 95 S CB 1.105 64.449 63.200 0.240 0.000 0.884 95 S HN 0.349 nan 8.310 nan 0.000 0.506 96 E N 2.526 122.829 120.200 0.171 0.000 2.204 96 E HA -0.057 4.310 4.350 0.029 0.000 0.194 96 E C 1.676 178.374 176.600 0.163 0.000 0.989 96 E CA 1.685 58.171 56.400 0.144 0.000 0.824 96 E CB -0.730 29.031 29.700 0.101 0.000 0.756 96 E HN 0.811 nan 8.360 nan 0.000 0.477 97 T N 0.105 114.770 114.554 0.185 0.000 2.708 97 T HA -0.112 4.255 4.350 0.029 0.000 0.266 97 T C 1.311 176.163 174.700 0.253 0.000 1.037 97 T CA 1.278 63.488 62.100 0.184 0.000 1.146 97 T CB -0.487 68.475 68.868 0.156 0.000 0.865 97 T HN 0.241 nan 8.240 nan 0.000 0.435 98 F N 2.434 122.453 119.950 0.115 0.000 2.075 98 F HA -0.074 4.464 4.527 0.019 0.000 0.297 98 F C 1.960 177.879 175.800 0.200 0.000 1.113 98 F CA 1.358 59.432 58.000 0.122 0.000 1.218 98 F CB -0.571 38.457 39.000 0.047 0.000 0.984 98 F HN 0.129 nan 8.300 nan 0.000 0.472 99 N N -0.545 118.279 118.700 0.205 0.000 2.270 99 N HA -0.144 4.614 4.740 0.029 0.000 0.181 99 N C 1.994 177.557 175.510 0.090 0.000 1.016 99 N CA 1.348 54.461 53.050 0.104 0.000 0.870 99 N CB -0.256 38.322 38.487 0.152 0.000 0.979 99 N HN 0.355 nan 8.380 nan 0.000 0.431 100 S N 0.036 115.807 115.700 0.118 0.000 2.406 100 S HA -0.110 4.377 4.470 0.029 0.000 0.228 100 S C 1.827 176.480 174.600 0.089 0.000 1.020 100 S CA 0.271 58.525 58.200 0.090 0.000 0.965 100 S CB -0.640 62.614 63.200 0.090 0.000 0.798 100 S HN 0.376 nan 8.310 nan 0.000 0.488 101 F N 2.616 122.562 119.950 -0.007 0.000 2.075 101 F HA 0.039 4.580 4.527 0.024 0.000 0.297 101 F C 1.936 177.723 175.800 -0.022 0.000 1.113 101 F CA 1.446 59.436 58.000 -0.017 0.000 1.218 101 F CB -0.462 38.524 39.000 -0.023 0.000 0.984 101 F HN 0.142 nan 8.300 nan 0.000 0.472 102 L N 0.002 121.227 121.223 0.003 0.000 2.046 102 L HA -0.207 4.151 4.340 0.029 0.000 0.208 102 L C 2.723 179.601 176.870 0.013 0.000 1.077 102 L CA 1.406 56.243 54.840 -0.004 0.000 0.747 102 L CB -0.666 41.425 42.059 0.053 0.000 0.896 102 L HN 0.088 nan 8.230 nan 0.000 0.432 103 R N -0.353 120.152 120.500 0.009 0.000 2.081 103 R HA -0.175 4.183 4.340 0.029 0.000 0.235 103 R C 2.449 178.690 176.300 -0.098 0.000 1.131 103 R CA 1.467 57.559 56.100 -0.014 0.000 0.960 103 R CB -0.267 30.039 30.300 0.010 0.000 0.856 103 R HN 0.275 nan 8.270 nan 0.000 0.436 104 R N 0.505 120.929 120.500 -0.128 0.000 2.075 104 R HA -0.060 4.297 4.340 0.029 0.000 0.232 104 R C 2.161 178.329 176.300 -0.220 0.000 1.126 104 R CA 1.366 57.375 56.100 -0.152 0.000 0.963 104 R CB -0.211 30.012 30.300 -0.129 0.000 0.858 104 R HN 0.192 nan 8.270 nan 0.000 0.435 105 A N 0.767 123.372 122.820 -0.358 0.000 1.940 105 A HA -0.266 4.071 4.320 0.029 0.000 0.219 105 A C 2.099 179.542 177.584 -0.235 0.000 1.176 105 A CA 1.683 53.512 52.037 -0.347 0.000 0.631 105 A CB -0.674 18.017 19.000 -0.516 0.000 0.814 105 A HN 0.601 nan 8.150 nan 0.000 0.446 106 Q N -0.619 119.021 119.800 -0.266 0.000 2.079 106 Q HA -0.252 4.106 4.340 0.029 0.000 0.200 106 Q C 2.194 178.058 176.000 -0.226 0.000 0.974 106 Q CA 1.777 57.372 55.803 -0.347 0.000 0.840 106 Q CB -0.186 28.202 28.738 -0.584 0.000 0.898 106 Q HN 0.809 nan 8.270 nan 0.000 0.430 107 Q N 0.117 119.814 119.800 -0.171 0.000 2.084 107 Q HA -0.188 4.170 4.340 0.029 0.000 0.202 107 Q C 1.916 177.855 176.000 -0.101 0.000 0.978 107 Q CA 1.671 57.403 55.803 -0.119 0.000 0.844 107 Q CB -0.003 28.681 28.738 -0.091 0.000 0.898 107 Q HN 0.489 nan 8.270 nan 0.000 0.426 108 E N -0.124 120.013 120.200 -0.105 0.000 2.152 108 E HA -0.107 4.260 4.350 0.029 0.000 0.192 108 E C 1.923 178.482 176.600 -0.068 0.000 0.983 108 E CA 1.258 57.612 56.400 -0.077 0.000 0.818 108 E CB 0.032 29.687 29.700 -0.075 0.000 0.758 108 E HN 0.304 nan 8.360 nan 0.000 0.467 109 T N 1.062 115.561 114.554 -0.091 0.000 2.770 109 T HA -0.144 4.224 4.350 0.029 0.000 0.263 109 T C 1.215 175.867 174.700 -0.079 0.000 1.039 109 T CA 0.880 62.932 62.100 -0.079 0.000 1.142 109 T CB 0.002 68.808 68.868 -0.104 0.000 0.868 109 T HN 0.187 nan 8.240 nan 0.000 0.435 110 Q N 0.000 119.739 119.800 -0.101 0.000 2.315 110 Q HA 0.000 4.357 4.340 0.029 0.000 0.214 110 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 110 Q CB 0.000 28.674 28.738 -0.107 0.000 1.108 110 Q HN 0.000 nan 8.270 nan 0.000 0.481