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 3e1c_1_N DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 I N 0.982 121.551 120.570 -0.001 0.000 2.800 3 I HA -0.155 4.015 4.170 0.000 0.000 0.266 3 I C 1.176 177.292 176.117 -0.001 0.000 1.249 3 I CA 0.846 62.145 61.300 -0.001 0.000 1.458 3 I CB -0.584 37.416 38.000 -0.001 0.000 1.093 3 I HN 0.072 nan 8.210 nan 0.000 0.466 4 K N 0.869 121.268 120.400 -0.001 0.000 2.332 4 K HA 0.185 4.505 4.320 0.000 0.000 0.246 4 K C 1.320 177.920 176.600 -0.001 0.000 1.066 4 K CA 0.090 56.376 56.287 -0.001 0.000 0.898 4 K CB 0.149 32.649 32.500 -0.001 0.000 1.192 4 K HN -0.121 nan 8.250 nan 0.000 0.509 5 S N -0.417 115.282 115.700 -0.001 0.000 2.380 5 S HA -0.260 4.210 4.470 0.000 0.000 0.229 5 S C 1.928 176.527 174.600 -0.001 0.000 1.043 5 S CA 1.745 59.944 58.200 -0.001 0.000 1.038 5 S CB -0.750 62.449 63.200 -0.001 0.000 0.872 5 S HN 0.642 nan 8.310 nan 0.000 0.456 6 A N 0.835 123.654 122.820 -0.001 0.000 1.872 6 A HA -0.059 4.261 4.320 0.000 0.000 0.214 6 A C 2.054 179.637 177.584 -0.001 0.000 1.187 6 A CA 1.800 53.837 52.037 -0.001 0.000 0.614 6 A CB -0.622 18.378 19.000 -0.001 0.000 0.826 6 A HN 0.593 nan 8.150 nan 0.000 0.442 7 K N -0.006 120.393 120.400 -0.001 0.000 2.026 7 K HA -0.196 4.124 4.320 0.000 0.000 0.208 7 K C 2.174 178.774 176.600 -0.001 0.000 1.048 7 K CA 1.843 58.130 56.287 -0.001 0.000 0.929 7 K CB -0.210 32.289 32.500 -0.001 0.000 0.713 7 K HN 0.404 nan 8.250 nan 0.000 0.439 8 K N 0.382 120.782 120.400 -0.001 0.000 2.063 8 K HA -0.153 4.167 4.320 0.000 0.000 0.208 8 K C 2.199 178.798 176.600 -0.000 0.000 1.048 8 K CA 1.113 57.399 56.287 -0.001 0.000 0.928 8 K CB -0.027 32.473 32.500 -0.001 0.000 0.713 8 K HN -0.006 nan 8.250 nan 0.000 0.442 9 R N 0.069 120.569 120.500 -0.000 0.000 2.249 9 R HA -0.084 4.256 4.340 0.000 0.000 0.230 9 R C 1.374 177.674 176.300 0.001 0.000 1.121 9 R CA 1.242 57.342 56.100 0.000 0.000 0.997 9 R CB -0.309 29.991 30.300 0.000 0.000 0.867 9 R HN 0.332 nan 8.270 nan 0.000 0.465 10 A N -0.010 122.810 122.820 0.001 0.000 2.390 10 A HA 0.059 4.379 4.320 0.000 0.000 0.232 10 A C 1.717 179.302 177.584 0.001 0.000 1.233 10 A CA -0.109 51.929 52.037 0.001 0.000 0.907 10 A CB -0.171 18.829 19.000 0.001 0.000 0.967 10 A HN 0.301 nan 8.150 nan 0.000 0.512 11 I N -2.489 118.082 120.570 0.001 0.000 2.423 11 I HA -0.222 3.948 4.170 0.000 0.000 0.254 11 I C 1.606 177.724 176.117 0.002 0.000 1.151 11 I CA 1.656 62.957 61.300 0.001 0.000 1.421 11 I CB -0.450 37.550 38.000 0.000 0.000 1.079 11 I HN 0.088 nan 8.210 nan 0.000 0.431 12 Q N 1.192 120.994 119.800 0.003 0.000 2.364 12 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 12 Q C 2.269 178.275 176.000 0.009 0.000 0.977 12 Q CA 1.279 57.085 55.803 0.006 0.000 0.885 12 Q CB -0.736 28.006 28.738 0.007 0.000 0.941 12 Q HN 0.797 nan 8.270 nan 0.000 0.464 13 S N 1.505 117.209 115.700 0.007 0.000 2.369 13 S HA -0.302 4.168 4.470 0.000 0.000 0.299 13 S C 1.644 176.249 174.600 0.009 0.000 1.123 13 S CA 1.986 60.190 58.200 0.006 0.000 1.430 13 S CB -0.127 63.077 63.200 0.005 0.000 1.297 13 S HN 0.436 nan 8.310 nan 0.000 0.463 14 E N 1.041 121.246 120.200 0.007 0.000 2.153 14 E HA -0.100 4.250 4.350 0.000 0.000 0.194 14 E C 2.238 178.847 176.600 0.015 0.000 0.988 14 E CA 1.080 57.484 56.400 0.007 0.000 0.811 14 E CB -0.275 29.427 29.700 0.005 0.000 0.746 14 E HN 0.676 nan 8.360 nan 0.000 0.466 15 K N 0.823 121.234 120.400 0.019 0.000 1.980 15 K HA -0.031 4.290 4.320 0.000 0.000 0.208 15 K C 2.327 178.960 176.600 0.055 0.000 1.043 15 K CA 1.082 57.387 56.287 0.031 0.000 0.938 15 K CB -0.276 32.235 32.500 0.018 0.000 0.724 15 K HN 0.026 nan 8.250 nan 0.000 0.438 16 A N 1.967 124.815 122.820 0.048 0.000 1.873 16 A HA -0.279 4.041 4.320 0.000 0.000 0.218 16 A C 2.184 179.797 177.584 0.049 0.000 1.193 16 A CA 2.073 54.149 52.037 0.065 0.000 0.629 16 A CB -0.723 18.300 19.000 0.039 0.000 0.826 16 A HN 0.308 nan 8.150 nan 0.000 0.447 17 R N -0.195 120.315 120.500 0.017 0.000 2.122 17 R HA -0.228 4.112 4.340 0.000 0.000 0.236 17 R C 2.303 178.592 176.300 -0.018 0.000 1.129 17 R CA 2.343 58.438 56.100 -0.008 0.000 0.925 17 R CB -0.341 29.954 30.300 -0.010 0.000 0.850 17 R HN 0.519 nan 8.270 nan 0.000 0.431 18 K N -0.996 119.406 120.400 0.004 0.000 2.362 18 K HA -0.202 4.118 4.320 0.000 0.000 0.200 18 K C 1.868 178.477 176.600 0.015 0.000 1.046 18 K CA 1.569 57.858 56.287 0.002 0.000 0.952 18 K CB -0.108 32.400 32.500 0.013 0.000 0.753 18 K HN 0.360 nan 8.250 nan 0.000 0.466 19 H N 0.798 119.856 119.070 -0.019 0.000 2.273 19 H HA 0.069 4.625 4.556 0.000 0.000 0.311 19 H C 1.592 176.906 175.328 -0.024 0.000 1.057 19 H CA 1.885 57.921 56.048 -0.020 0.000 1.360 19 H CB -0.293 29.459 29.762 -0.016 0.000 1.414 19 H HN 0.169 nan 8.280 nan 0.000 0.516 20 N N 0.774 119.152 118.700 -0.536 0.000 2.184 20 N HA -0.182 4.558 4.740 0.000 0.000 0.190 20 N C 1.832 177.198 175.510 -0.240 0.000 1.011 20 N CA 1.392 54.206 53.050 -0.393 0.000 0.867 20 N CB -0.637 37.749 38.487 -0.167 0.000 0.993 20 N HN 0.578 nan 8.380 nan 0.000 0.433 21 A N 0.432 123.152 122.820 -0.167 0.000 2.066 21 A HA -0.082 4.238 4.320 0.000 0.000 0.218 21 A C 2.395 179.906 177.584 -0.122 0.000 1.157 21 A CA 1.591 53.559 52.037 -0.116 0.000 0.670 21 A CB -0.485 18.468 19.000 -0.079 0.000 0.804 21 A HN 0.465 nan 8.150 nan 0.000 0.453 22 S N -0.143 115.472 115.700 -0.141 0.000 2.371 22 S HA -0.121 4.349 4.470 0.000 0.000 0.224 22 S C 1.839 176.349 174.600 -0.150 0.000 1.029 22 S CA 0.760 58.878 58.200 -0.136 0.000 0.978 22 S CB -0.388 62.750 63.200 -0.103 0.000 0.833 22 S HN 0.470 nan 8.310 nan 0.000 0.466 23 R N 1.837 122.223 120.500 -0.189 0.000 2.293 23 R HA 0.041 4.381 4.340 0.000 0.000 0.219 23 R C 1.996 178.230 176.300 -0.110 0.000 1.091 23 R CA 1.378 57.389 56.100 -0.149 0.000 1.004 23 R CB -0.629 29.551 30.300 -0.200 0.000 0.865 23 R HN 0.802 nan 8.270 nan 0.000 0.469 24 R N -2.313 118.117 120.500 -0.118 0.000 2.435 24 R HA 0.234 4.574 4.340 0.000 0.000 0.221 24 R C 1.589 177.819 176.300 -0.116 0.000 0.885 24 R CA 0.583 56.623 56.100 -0.100 0.000 1.018 24 R CB -0.368 29.881 30.300 -0.086 0.000 1.259 24 R HN -0.081 nan 8.270 nan 0.000 0.597 25 S N -0.285 115.336 115.700 -0.131 0.000 2.506 25 S HA 0.223 4.693 4.470 0.000 0.000 0.219 25 S C 1.476 175.960 174.600 -0.193 0.000 1.031 25 S CA 0.024 58.137 58.200 -0.145 0.000 0.911 25 S CB -0.114 63.011 63.200 -0.125 0.000 0.812 25 S HN 0.382 nan 8.310 nan 0.000 0.497 26 M N 1.081 120.545 119.600 -0.227 0.000 2.192 26 M HA -0.189 4.291 4.480 0.000 0.000 0.259 26 M C 1.969 177.928 176.300 -0.569 0.000 1.071 26 M CA 1.641 56.718 55.300 -0.372 0.000 1.082 26 M CB -0.288 32.117 32.600 -0.325 0.000 1.373 26 M HN 0.497 nan 8.290 nan 0.000 0.408 27 M N -0.268 119.127 119.600 -0.343 0.000 2.260 27 M HA -0.283 4.197 4.480 0.000 0.000 0.261 27 M C 2.024 178.238 176.300 -0.144 0.000 1.066 27 M CA 1.750 56.933 55.300 -0.194 0.000 1.082 27 M CB -0.261 32.275 32.600 -0.106 0.000 1.388 27 M HN 0.297 nan 8.290 nan 0.000 0.419 28 R N -0.644 119.750 120.500 -0.177 0.000 2.092 28 R HA -0.125 4.215 4.340 0.000 0.000 0.231 28 R C 1.596 177.859 176.300 -0.062 0.000 1.119 28 R CA 2.019 58.052 56.100 -0.112 0.000 0.970 28 R CB -0.138 30.093 30.300 -0.116 0.000 0.864 28 R HN 0.582 nan 8.270 nan 0.000 0.440 29 T N -2.942 111.573 114.554 -0.066 0.000 3.000 29 T HA 0.142 4.492 4.350 0.000 0.000 0.248 29 T C 1.768 176.591 174.700 0.205 0.000 1.034 29 T CA -0.118 62.008 62.100 0.042 0.000 1.060 29 T CB -0.327 68.555 68.868 0.023 0.000 0.983 29 T HN 0.150 nan 8.240 nan 0.000 0.482 30 F N 1.693 121.651 119.950 0.012 0.000 2.120 30 F HA -0.067 4.460 4.527 0.000 0.000 0.300 30 F C 2.290 178.119 175.800 0.048 0.000 1.095 30 F CA 0.670 58.684 58.000 0.024 0.000 1.249 30 F CB -0.649 38.355 39.000 0.006 0.000 0.995 30 F HN 0.083 nan 8.300 nan 0.000 0.480 31 I N 0.418 121.122 120.570 0.224 0.000 2.194 31 I HA -0.363 3.807 4.170 0.000 0.000 0.246 31 I C 2.513 178.726 176.117 0.160 0.000 1.093 31 I CA 1.560 62.948 61.300 0.146 0.000 1.355 31 I CB -0.445 37.584 38.000 0.049 0.000 1.046 31 I HN 0.091 nan 8.210 nan 0.000 0.413 32 K N 1.149 121.643 120.400 0.157 0.000 2.097 32 K HA -0.175 4.145 4.320 0.000 0.000 0.205 32 K C 2.069 178.808 176.600 0.233 0.000 1.050 32 K CA 1.250 57.666 56.287 0.216 0.000 0.938 32 K CB 0.057 32.650 32.500 0.154 0.000 0.718 32 K HN 0.200 nan 8.250 nan 0.000 0.442 33 K N 0.044 120.557 120.400 0.188 0.000 2.209 33 K HA -0.097 4.223 4.320 0.000 0.000 0.204 33 K C 1.809 178.488 176.600 0.132 0.000 1.048 33 K CA 1.095 57.467 56.287 0.141 0.000 0.940 33 K CB 0.216 32.787 32.500 0.118 0.000 0.729 33 K HN 0.016 nan 8.250 nan 0.000 0.451 34 V N -0.404 119.610 119.914 0.167 0.000 2.436 34 V HA -0.159 3.961 4.120 0.000 0.000 0.240 34 V C 1.702 177.898 176.094 0.169 0.000 1.040 34 V CA 0.836 63.229 62.300 0.156 0.000 1.052 34 V CB -0.638 31.290 31.823 0.175 0.000 0.707 34 V HN 0.203 nan 8.190 nan 0.000 0.469 35 Y N 2.133 122.467 120.300 0.058 0.000 1.967 35 Y HA -0.463 4.088 4.550 0.000 0.000 0.255 35 Y C 2.443 178.363 175.900 0.033 0.000 1.197 35 Y CA 2.777 60.902 58.100 0.043 0.000 1.088 35 Y CB -0.849 37.640 38.460 0.048 0.000 0.917 35 Y HN 0.155 nan 8.280 nan 0.000 0.497 36 A N 0.283 123.110 122.820 0.011 0.000 1.908 36 A HA -0.160 4.160 4.320 0.000 0.000 0.218 36 A C 2.419 179.957 177.584 -0.076 0.000 1.181 36 A CA 2.487 54.464 52.037 -0.100 0.000 0.627 36 A CB -1.689 17.330 19.000 0.032 0.000 0.818 36 A HN 0.781 nan 8.150 nan 0.000 0.445 37 A N -0.382 122.429 122.820 -0.014 0.000 1.835 37 A HA -0.101 4.219 4.320 0.000 0.000 0.215 37 A C 2.081 179.647 177.584 -0.031 0.000 1.199 37 A CA 1.749 53.780 52.037 -0.009 0.000 0.615 37 A CB -0.737 18.275 19.000 0.020 0.000 0.838 37 A HN 0.542 nan 8.150 nan 0.000 0.444 38 I N 0.168 120.724 120.570 -0.024 0.000 2.614 38 I HA -0.176 3.994 4.170 0.000 0.000 0.258 38 I C 2.224 178.308 176.117 -0.055 0.000 1.189 38 I CA 1.578 62.862 61.300 -0.027 0.000 1.462 38 I CB -0.229 37.770 38.000 -0.002 0.000 1.092 38 I HN 0.627 nan 8.210 nan 0.000 0.442 39 E N 0.776 120.911 120.200 -0.108 0.000 2.023 39 E HA -0.272 4.078 4.350 0.000 0.000 0.196 39 E C 2.201 178.747 176.600 -0.091 0.000 1.003 39 E CA 1.462 57.778 56.400 -0.140 0.000 0.809 39 E CB -0.263 29.272 29.700 -0.275 0.000 0.755 39 E HN 0.499 nan 8.360 nan 0.000 0.449 40 A N -0.281 122.492 122.820 -0.079 0.000 2.121 40 A HA 0.060 4.380 4.320 0.000 0.000 0.218 40 A C 1.872 179.435 177.584 -0.035 0.000 1.154 40 A CA 1.563 53.570 52.037 -0.050 0.000 0.679 40 A CB -0.494 18.481 19.000 -0.042 0.000 0.795 40 A HN 0.648 nan 8.150 nan 0.000 0.458 41 G N -1.174 107.607 108.800 -0.033 0.000 2.192 41 G HA2 -0.143 3.817 3.960 0.000 0.000 0.193 41 G HA3 -0.143 3.817 3.960 0.000 0.000 0.193 41 G C -0.328 174.562 174.900 -0.016 0.000 0.999 41 G CA 0.130 45.216 45.100 -0.023 0.000 0.659 41 G HN 0.408 nan 8.290 nan 0.000 0.503 42 D N 1.534 121.925 120.400 -0.014 0.000 2.688 42 D HA 0.183 4.823 4.640 0.000 0.000 0.228 42 D C 1.812 178.112 176.300 0.001 0.000 1.116 42 D CA 0.467 54.464 54.000 -0.005 0.000 1.023 42 D CB 0.574 41.372 40.800 -0.003 0.000 1.100 42 D HN 0.775 nan 8.370 nan 0.000 0.487 43 K N 0.481 120.881 120.400 -0.001 0.000 2.044 43 K HA -0.241 4.079 4.320 0.000 0.000 0.210 43 K C 1.723 178.328 176.600 0.008 0.000 1.049 43 K CA 1.552 57.839 56.287 0.001 0.000 0.927 43 K CB -0.041 32.456 32.500 -0.005 0.000 0.713 43 K HN 0.113 nan 8.250 nan 0.000 0.443 44 A N 1.301 124.126 122.820 0.008 0.000 1.873 44 A HA 0.029 4.349 4.320 0.000 0.000 0.215 44 A C 2.466 180.061 177.584 0.018 0.000 1.186 44 A CA 1.707 53.752 52.037 0.012 0.000 0.616 44 A CB -0.873 18.132 19.000 0.008 0.000 0.823 44 A HN 0.559 nan 8.150 nan 0.000 0.442 45 A N -0.558 122.271 122.820 0.015 0.000 2.066 45 A HA 0.326 4.647 4.320 0.000 0.000 0.218 45 A C 2.319 179.921 177.584 0.030 0.000 1.157 45 A CA 1.567 53.615 52.037 0.018 0.000 0.670 45 A CB -0.650 18.358 19.000 0.013 0.000 0.804 45 A HN 0.911 nan 8.150 nan 0.000 0.453 46 A N -0.633 122.210 122.820 0.038 0.000 1.929 46 A HA -0.069 4.251 4.320 0.000 0.000 0.216 46 A C 2.117 179.754 177.584 0.090 0.000 1.176 46 A CA 1.827 53.901 52.037 0.063 0.000 0.628 46 A CB -0.400 18.630 19.000 0.049 0.000 0.816 46 A HN 0.516 nan 8.150 nan 0.000 0.444 47 Q N 1.334 121.176 119.800 0.071 0.000 1.993 47 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 47 Q C 1.932 178.001 176.000 0.115 0.000 0.984 47 Q CA 2.672 58.534 55.803 0.098 0.000 0.837 47 Q CB -0.481 28.290 28.738 0.054 0.000 0.902 47 Q HN 0.724 nan 8.270 nan 0.000 0.423 48 K N -0.807 119.628 120.400 0.058 0.000 2.442 48 K HA 0.061 4.381 4.320 0.000 0.000 0.198 48 K C 1.703 178.298 176.600 -0.009 0.000 1.042 48 K CA 1.015 57.316 56.287 0.024 0.000 0.958 48 K CB -0.181 32.322 32.500 0.006 0.000 0.766 48 K HN 0.202 nan 8.250 nan 0.000 0.474 49 A N 1.247 124.074 122.820 0.012 0.000 1.897 49 A HA -0.043 4.277 4.320 0.000 0.000 0.215 49 A C 1.918 179.477 177.584 -0.041 0.000 1.181 49 A CA 0.804 52.824 52.037 -0.028 0.000 0.620 49 A CB -0.657 18.354 19.000 0.019 0.000 0.821 49 A HN 0.492 nan 8.150 nan 0.000 0.443 50 F N 1.125 121.046 119.950 -0.049 0.000 2.113 50 F HA -0.160 4.367 4.527 0.000 0.000 0.297 50 F C 2.143 177.915 175.800 -0.047 0.000 1.103 50 F CA 1.793 59.773 58.000 -0.034 0.000 1.248 50 F CB -0.259 38.738 39.000 -0.005 0.000 0.999 50 F HN 0.270 nan 8.300 nan 0.000 0.475 51 N N 0.768 119.380 118.700 -0.146 0.000 2.132 51 N HA -0.300 4.440 4.740 0.000 0.000 0.191 51 N C 1.909 177.291 175.510 -0.214 0.000 1.015 51 N CA 1.918 54.870 53.050 -0.164 0.000 0.864 51 N CB -0.332 38.145 38.487 -0.016 0.000 1.006 51 N HN 0.605 nan 8.380 nan 0.000 0.430 52 E N 0.031 120.100 120.200 -0.220 0.000 2.072 52 E HA -0.115 4.235 4.350 0.000 0.000 0.190 52 E C 2.172 178.549 176.600 -0.371 0.000 0.982 52 E CA 0.524 56.764 56.400 -0.266 0.000 0.803 52 E CB -0.008 29.527 29.700 -0.275 0.000 0.755 52 E HN 0.331 nan 8.360 nan 0.000 0.453 53 M N 0.362 119.705 119.600 -0.429 0.000 2.132 53 M HA -0.204 4.276 4.480 0.000 0.000 0.263 53 M C 2.200 178.343 176.300 -0.263 0.000 1.065 53 M CA 1.277 56.346 55.300 -0.385 0.000 1.122 53 M CB 0.082 32.533 32.600 -0.249 0.000 1.365 53 M HN 0.031 nan 8.290 nan 0.000 0.411 54 Q N 0.398 119.951 119.800 -0.412 0.000 2.082 54 Q HA -0.186 4.154 4.340 0.000 0.000 0.211 54 Q C -0.636 175.264 176.000 -0.167 0.000 1.002 54 Q CA 2.293 57.888 55.803 -0.347 0.000 0.868 54 Q CB -2.065 26.396 28.738 -0.461 0.000 0.931 54 Q HN 0.502 nan 8.270 nan 0.000 0.414 55 P HA 0.036 nan 4.420 nan 0.000 0.245 55 P C 1.039 178.320 177.300 -0.031 0.000 1.212 55 P CA 0.806 63.862 63.100 -0.073 0.000 0.774 55 P CB 0.024 31.682 31.700 -0.071 0.000 0.999 56 I N -1.460 119.103 120.570 -0.012 0.000 3.196 56 I HA -0.039 4.131 4.170 0.000 0.000 0.248 56 I C 2.426 178.586 176.117 0.072 0.000 1.105 56 I CA 0.140 61.478 61.300 0.063 0.000 1.482 56 I CB -1.042 37.056 38.000 0.165 0.000 1.400 56 I HN -0.297 nan 8.210 nan 0.000 0.464 57 V N 1.890 121.855 119.914 0.085 0.000 2.357 57 V HA -0.356 3.764 4.120 0.000 0.000 0.257 57 V C 1.723 177.844 176.094 0.046 0.000 1.082 57 V CA 2.699 65.048 62.300 0.082 0.000 1.078 57 V CB -0.433 31.441 31.823 0.086 0.000 0.663 57 V HN 0.464 nan 8.190 nan 0.000 0.455 58 D N -1.728 118.692 120.400 0.034 0.000 2.463 58 D HA 0.010 4.650 4.640 0.000 0.000 0.237 58 D C 2.139 178.456 176.300 0.027 0.000 1.013 58 D CA 0.286 54.306 54.000 0.032 0.000 0.910 58 D CB -0.263 40.559 40.800 0.037 0.000 1.080 58 D HN 0.381 nan 8.370 nan 0.000 0.498 59 R N 1.434 121.948 120.500 0.023 0.000 2.200 59 R HA -0.153 4.187 4.340 0.000 0.000 0.234 59 R C 2.003 178.316 176.300 0.022 0.000 1.127 59 R CA 1.339 57.452 56.100 0.021 0.000 0.989 59 R CB 0.152 30.463 30.300 0.018 0.000 0.869 59 R HN 0.326 nan 8.270 nan 0.000 0.459 60 Q N -2.214 117.600 119.800 0.023 0.000 2.373 60 Q HA 0.182 4.522 4.340 0.000 0.000 0.210 60 Q C 1.486 177.490 176.000 0.007 0.000 0.913 60 Q CA 0.593 56.407 55.803 0.018 0.000 0.911 60 Q CB 0.314 29.062 28.738 0.017 0.000 1.040 60 Q HN 0.209 nan 8.270 nan 0.000 0.521 61 A N 1.431 124.255 122.820 0.007 0.000 1.938 61 A HA 0.481 4.801 4.320 0.000 0.000 0.207 61 A C 2.221 179.812 177.584 0.012 0.000 1.292 61 A CA 0.576 52.613 52.037 -0.001 0.000 0.700 61 A CB -0.633 18.364 19.000 -0.005 0.000 0.947 61 A HN 0.390 nan 8.150 nan 0.000 0.476 62 A N 0.426 123.262 122.820 0.027 0.000 2.259 62 A HA -0.061 4.259 4.320 0.000 0.000 0.212 62 A C 1.757 179.352 177.584 0.018 0.000 1.178 62 A CA 1.319 53.381 52.037 0.041 0.000 0.734 62 A CB -0.600 18.433 19.000 0.056 0.000 0.774 62 A HN 0.553 nan 8.150 nan 0.000 0.481 63 K N -1.234 119.170 120.400 0.007 0.000 2.059 63 K HA -0.165 4.155 4.320 0.000 0.000 0.212 63 K C 1.537 178.124 176.600 -0.021 0.000 1.050 63 K CA 1.586 57.872 56.287 -0.003 0.000 0.927 63 K CB -0.146 32.358 32.500 0.007 0.000 0.714 63 K HN 0.584 nan 8.250 nan 0.000 0.447 64 G N -1.161 107.627 108.800 -0.020 0.000 4.276 64 G HA2 -0.042 3.918 3.960 0.000 0.000 0.178 64 G HA3 -0.042 3.918 3.960 0.000 0.000 0.178 64 G C 0.967 175.855 174.900 -0.020 0.000 0.785 64 G CA -0.432 44.645 45.100 -0.039 0.000 0.853 64 G HN 0.026 nan 8.290 nan 0.000 0.428 65 L N 0.651 121.866 121.223 -0.013 0.000 2.191 65 L HA 0.273 4.613 4.340 0.000 0.000 0.212 65 L C 0.502 177.376 176.870 0.007 0.000 1.103 65 L CA 1.157 55.989 54.840 -0.013 0.000 0.769 65 L CB -0.053 41.984 42.059 -0.035 0.000 0.908 65 L HN 0.159 nan 8.230 nan 0.000 0.438 66 I N -1.430 119.157 120.570 0.028 0.000 2.468 66 I HA 0.240 4.410 4.170 0.000 0.000 0.285 66 I C -0.267 175.933 176.117 0.138 0.000 1.039 66 I CA -0.429 60.909 61.300 0.063 0.000 1.074 66 I CB 1.637 39.663 38.000 0.042 0.000 1.228 66 I HN 0.019 nan 8.210 nan 0.000 0.436 67 H N 6.288 125.366 119.070 0.014 0.000 3.024 67 H HA 0.510 5.066 4.556 0.000 0.000 0.305 67 H C -0.357 174.984 175.328 0.023 0.000 1.506 67 H CA -0.487 55.571 56.048 0.017 0.000 1.324 67 H CB 1.641 31.410 29.762 0.012 0.000 1.925 67 H HN 0.353 nan 8.280 nan 0.000 0.661 68 K N -0.372 119.725 120.400 -0.504 0.000 1.312 68 K HA -0.295 4.025 4.320 0.000 0.000 0.723 68 K C 0.332 176.836 176.600 -0.160 0.000 1.921 68 K CA 1.012 57.087 56.287 -0.352 0.000 1.159 68 K CB -1.202 31.208 32.500 -0.150 0.000 2.100 68 K HN 0.891 nan 8.250 nan 0.000 0.497 69 N N 0.656 119.295 118.700 -0.103 0.000 2.626 69 N HA -0.069 4.671 4.740 0.000 0.000 0.193 69 N C 1.562 177.057 175.510 -0.024 0.000 1.213 69 N CA 0.811 53.825 53.050 -0.058 0.000 0.914 69 N CB 0.042 38.496 38.487 -0.055 0.000 0.994 69 N HN 0.316 nan 8.380 nan 0.000 0.447 70 K N 0.213 120.618 120.400 0.010 0.000 2.032 70 K HA -0.128 4.192 4.320 0.000 0.000 0.209 70 K C 1.851 178.565 176.600 0.190 0.000 1.048 70 K CA 1.435 57.776 56.287 0.088 0.000 0.927 70 K CB -0.047 32.518 32.500 0.108 0.000 0.712 70 K HN 0.221 nan 8.250 nan 0.000 0.441 71 A N 0.631 123.537 122.820 0.144 0.000 1.897 71 A HA -0.021 4.299 4.320 0.000 0.000 0.215 71 A C 2.289 179.941 177.584 0.113 0.000 1.181 71 A CA 1.576 53.711 52.037 0.164 0.000 0.620 71 A CB -0.832 18.230 19.000 0.104 0.000 0.821 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 A N 1.056 123.903 122.820 0.045 0.000 1.903 72 A HA -0.254 4.066 4.320 0.000 0.000 0.219 72 A C 2.175 179.754 177.584 -0.009 0.000 1.191 72 A CA 2.225 54.275 52.037 0.021 0.000 0.638 72 A CB -0.524 18.474 19.000 -0.004 0.000 0.823 72 A HN 0.593 nan 8.150 nan 0.000 0.451 73 R N -0.239 120.204 120.500 -0.094 0.000 2.275 73 R HA 0.001 4.341 4.340 0.000 0.000 0.199 73 R C 1.307 177.459 176.300 -0.246 0.000 0.989 73 R CA 1.649 57.648 56.100 -0.170 0.000 1.016 73 R CB -1.260 28.921 30.300 -0.199 0.000 0.918 73 R HN 0.729 nan 8.270 nan 0.000 0.473 74 H N 0.668 119.749 119.070 0.018 0.000 2.372 74 H HA 0.068 4.624 4.556 0.000 0.000 0.301 74 H C 1.901 177.262 175.328 0.055 0.000 1.065 74 H CA 1.535 57.599 56.048 0.027 0.000 1.364 74 H CB 0.191 29.967 29.762 0.023 0.000 1.406 74 H HN 0.132 nan 8.280 nan 0.000 0.521 75 K N 1.484 121.994 120.400 0.184 0.000 2.057 75 K HA -0.065 4.255 4.320 0.000 0.000 0.207 75 K C 2.211 178.891 176.600 0.134 0.000 1.049 75 K CA 1.221 57.614 56.287 0.177 0.000 0.931 75 K CB -0.383 32.214 32.500 0.161 0.000 0.714 75 K HN 0.239 nan 8.250 nan 0.000 0.440 76 A N 1.213 124.073 122.820 0.067 0.000 1.883 76 A HA -0.246 4.074 4.320 0.000 0.000 0.217 76 A C 2.122 179.715 177.584 0.016 0.000 1.186 76 A CA 1.902 53.950 52.037 0.018 0.000 0.624 76 A CB -1.109 17.886 19.000 -0.008 0.000 0.822 76 A HN 0.622 nan 8.150 nan 0.000 0.444 77 N N -0.509 118.214 118.700 0.039 0.000 2.314 77 N HA -0.192 4.548 4.740 0.000 0.000 0.191 77 N C 1.321 176.870 175.510 0.065 0.000 1.007 77 N CA 1.422 54.504 53.050 0.052 0.000 0.883 77 N CB -0.105 38.426 38.487 0.073 0.000 0.969 77 N HN 0.302 nan 8.380 nan 0.000 0.441 78 L N 0.237 121.499 121.223 0.066 0.000 2.121 78 L HA -0.022 4.318 4.340 0.000 0.000 0.200 78 L C 2.812 179.627 176.870 -0.091 0.000 1.077 78 L CA 1.704 56.574 54.840 0.049 0.000 0.766 78 L CB -1.777 40.388 42.059 0.177 0.000 0.931 78 L HN 0.239 nan 8.230 nan 0.000 0.452 79 T N -2.118 112.311 114.554 -0.209 0.000 2.857 79 T HA -0.053 4.297 4.350 0.000 0.000 0.266 79 T C 1.955 176.578 174.700 -0.129 0.000 1.048 79 T CA 0.970 62.910 62.100 -0.267 0.000 1.139 79 T CB -0.538 68.127 68.868 -0.339 0.000 0.874 79 T HN 0.184 nan 8.240 nan 0.000 0.455 80 A N 1.284 124.058 122.820 -0.076 0.000 1.978 80 A HA -0.160 4.160 4.320 0.000 0.000 0.220 80 A C 2.406 179.974 177.584 -0.027 0.000 1.170 80 A CA 1.900 53.912 52.037 -0.042 0.000 0.636 80 A CB -0.877 18.110 19.000 -0.021 0.000 0.810 80 A HN 0.481 nan 8.150 nan 0.000 0.448 81 Q N -0.310 119.481 119.800 -0.015 0.000 2.137 81 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 81 Q C 1.913 177.903 176.000 -0.017 0.000 0.960 81 Q CA 1.485 57.291 55.803 0.005 0.000 0.847 81 Q CB -0.508 28.260 28.738 0.050 0.000 0.915 81 Q HN 0.874 nan 8.270 nan 0.000 0.448 82 I N -1.782 118.760 120.570 -0.047 0.000 2.614 82 I HA -0.116 4.054 4.170 0.000 0.000 0.258 82 I C 1.001 177.087 176.117 -0.051 0.000 1.189 82 I CA 1.160 62.427 61.300 -0.055 0.000 1.462 82 I CB -0.148 37.801 38.000 -0.085 0.000 1.092 82 I HN -0.006 nan 8.210 nan 0.000 0.442 83 N N 1.598 120.266 118.700 -0.054 0.000 2.305 83 N HA -0.044 4.696 4.740 0.000 0.000 0.179 83 N C 1.595 177.088 175.510 -0.027 0.000 1.019 83 N CA 0.720 53.744 53.050 -0.043 0.000 0.869 83 N CB -0.369 38.089 38.487 -0.048 0.000 1.000 83 N HN 0.298 nan 8.380 nan 0.000 0.431 84 K N 1.131 121.518 120.400 -0.021 0.000 2.163 84 K HA -0.171 4.149 4.320 0.000 0.000 0.210 84 K C 1.910 178.502 176.600 -0.014 0.000 1.048 84 K CA 0.885 57.164 56.287 -0.013 0.000 0.928 84 K CB -0.443 32.054 32.500 -0.006 0.000 0.716 84 K HN 0.254 nan 8.250 nan 0.000 0.459 85 L N 0.058 121.271 121.223 -0.017 0.000 2.202 85 L HA 0.111 4.452 4.340 0.000 0.000 0.205 85 L C 1.115 177.975 176.870 -0.017 0.000 1.083 85 L CA 0.464 55.294 54.840 -0.016 0.000 0.790 85 L CB -0.179 41.870 42.059 -0.017 0.000 0.942 85 L HN 0.027 nan 8.230 nan 0.000 0.452 86 A N 0.000 122.808 122.820 -0.020 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 86 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486