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 1udv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEKLNEIVVR KTKNVEDHVL DVIVLFNQGI DEVILKGTGR EISKAVDVYN DATA SEQUENCE SLKDRLGDGV QLVNVQTGSE VRDRRRISYI LLRLKRVY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 3 E N 2.334 122.523 120.200 -0.020 0.000 2.280 3 E HA 0.342 4.692 4.350 -0.000 0.000 0.279 3 E C -0.107 176.483 176.600 -0.018 0.000 1.325 3 E CA -0.180 56.204 56.400 -0.027 0.000 1.486 3 E CB 0.541 30.217 29.700 -0.040 0.000 1.466 3 E HN 0.201 nan 8.360 nan 0.000 0.473 4 K N 0.387 120.781 120.400 -0.010 0.000 2.976 4 K HA 0.330 4.650 4.320 -0.000 0.000 0.335 4 K C 0.326 176.926 176.600 0.000 0.000 0.990 4 K CA -0.574 55.711 56.287 -0.003 0.000 1.231 4 K CB 0.166 32.667 32.500 0.001 0.000 1.331 4 K HN -0.027 nan 8.250 nan 0.000 0.556 5 L N -0.808 120.420 121.223 0.008 0.000 3.132 5 L HA -0.252 4.088 4.340 -0.000 0.000 0.337 5 L C -0.652 176.228 176.870 0.016 0.000 1.073 5 L CA 0.575 55.425 54.840 0.016 0.000 1.228 5 L CB -1.198 40.872 42.059 0.018 0.000 1.124 5 L HN 0.802 nan 8.230 nan 0.000 0.475 6 N N 1.265 119.980 118.700 0.024 0.000 2.707 6 N HA 0.206 4.946 4.740 -0.000 0.000 0.235 6 N C -0.386 175.133 175.510 0.016 0.000 1.028 6 N CA -0.126 52.936 53.050 0.020 0.000 0.906 6 N CB 1.166 39.671 38.487 0.030 0.000 1.131 6 N HN 0.447 nan 8.380 nan 0.000 0.509 7 E N 2.818 123.021 120.200 0.006 0.000 2.216 7 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 7 E C -0.667 175.934 176.600 0.003 0.000 0.997 7 E CA -0.463 55.938 56.400 0.002 0.000 0.817 7 E CB 1.234 30.927 29.700 -0.011 0.000 1.096 7 E HN 0.401 nan 8.360 nan 0.000 0.393 8 I N 4.443 125.019 120.570 0.011 0.000 2.389 8 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 8 I C -0.605 175.536 176.117 0.039 0.000 0.999 8 I CA -1.014 60.303 61.300 0.028 0.000 1.129 8 I CB 1.918 39.943 38.000 0.041 0.000 1.288 8 I HN 0.303 nan 8.210 nan 0.000 0.444 9 V N 7.268 127.210 119.914 0.046 0.000 2.406 9 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 9 V C 0.371 176.520 176.094 0.092 0.000 1.043 9 V CA -0.617 61.708 62.300 0.042 0.000 0.915 9 V CB 1.491 33.330 31.823 0.026 0.000 0.988 9 V HN 0.382 nan 8.190 nan 0.000 0.466 10 V N 7.555 127.477 119.914 0.014 0.000 2.425 10 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 10 V C 0.734 176.846 176.094 0.030 0.000 1.017 10 V CA -0.273 61.958 62.300 -0.115 0.000 1.062 10 V CB -0.248 31.419 31.823 -0.260 0.000 0.997 10 V HN 0.723 nan 8.190 nan 0.000 0.476 11 R N 5.020 125.677 120.500 0.261 0.000 2.500 11 R HA 0.282 4.622 4.340 -0.000 0.000 0.275 11 R C 1.337 177.719 176.300 0.136 0.000 1.051 11 R CA -0.597 55.608 56.100 0.174 0.000 1.088 11 R CB 0.701 31.100 30.300 0.164 0.000 1.063 11 R HN 0.731 nan 8.270 nan 0.000 0.511 12 K N -0.475 119.971 120.400 0.075 0.000 2.296 12 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 12 K C 1.015 177.652 176.600 0.062 0.000 1.048 12 K CA 1.368 57.687 56.287 0.055 0.000 0.966 12 K CB 0.041 32.560 32.500 0.032 0.000 0.754 12 K HN 0.608 nan 8.250 nan 0.000 0.466 13 T N -1.246 113.345 114.554 0.061 0.000 3.081 13 T HA 0.143 4.493 4.350 -0.000 0.000 0.255 13 T C 0.467 175.189 174.700 0.036 0.000 1.113 13 T CA -0.122 62.002 62.100 0.040 0.000 1.082 13 T CB 0.044 68.925 68.868 0.020 0.000 0.939 13 T HN 0.077 nan 8.240 nan 0.000 0.506 14 K N 2.745 123.189 120.400 0.072 0.000 2.206 14 K HA 0.437 4.757 4.320 -0.000 0.000 0.264 14 K C -0.441 176.238 176.600 0.132 0.000 0.967 14 K CA -0.901 55.392 56.287 0.009 0.000 0.844 14 K CB 1.140 33.495 32.500 -0.243 0.000 1.099 14 K HN 0.356 nan 8.250 nan 0.000 0.441 15 N N 0.278 119.023 118.700 0.075 0.000 2.354 15 N HA -0.019 4.721 4.740 -0.000 0.000 0.246 15 N C 0.878 176.512 175.510 0.207 0.000 1.285 15 N CA -0.509 52.606 53.050 0.110 0.000 0.925 15 N CB 0.338 38.855 38.487 0.050 0.000 1.174 15 N HN 0.155 nan 8.380 nan 0.000 0.478 16 V N -0.263 119.738 119.914 0.145 0.000 2.282 16 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 16 V C 2.369 178.533 176.094 0.117 0.000 1.057 16 V CA 2.410 64.786 62.300 0.127 0.000 1.032 16 V CB -1.073 30.775 31.823 0.041 0.000 0.645 16 V HN 0.863 nan 8.190 nan 0.000 0.447 17 E N 0.317 120.556 120.200 0.065 0.000 2.110 17 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 17 E C 1.901 178.515 176.600 0.024 0.000 0.988 17 E CA 1.525 57.945 56.400 0.034 0.000 0.804 17 E CB -0.408 29.302 29.700 0.016 0.000 0.745 17 E HN 0.626 nan 8.360 nan 0.000 0.458 18 D N -0.683 119.726 120.400 0.015 0.000 2.097 18 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 18 D C 1.583 177.838 176.300 -0.074 0.000 0.989 18 D CA 1.405 55.374 54.000 -0.052 0.000 0.827 18 D CB -0.284 40.455 40.800 -0.103 0.000 0.966 18 D HN 0.383 nan 8.370 nan 0.000 0.456 19 H N -0.704 118.349 119.070 -0.028 0.000 2.352 19 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 19 H C 2.303 177.598 175.328 -0.055 0.000 1.097 19 H CA 1.501 57.527 56.048 -0.037 0.000 1.311 19 H CB -0.165 29.582 29.762 -0.024 0.000 1.377 19 H HN -0.007 nan 8.280 nan 0.000 0.504 20 V N 0.672 120.637 119.914 0.083 0.000 2.287 20 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 20 V C 2.375 178.450 176.094 -0.032 0.000 1.053 20 V CA 1.783 64.089 62.300 0.010 0.000 1.027 20 V CB -0.563 31.265 31.823 0.007 0.000 0.646 20 V HN 0.368 nan 8.190 nan 0.000 0.447 21 L N -0.349 120.859 121.223 -0.024 0.000 2.093 21 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 21 L C 2.334 179.168 176.870 -0.060 0.000 1.085 21 L CA 1.371 56.189 54.840 -0.035 0.000 0.755 21 L CB -0.745 41.298 42.059 -0.027 0.000 0.904 21 L HN 0.346 nan 8.230 nan 0.000 0.435 22 D N -0.242 120.115 120.400 -0.071 0.000 2.117 22 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 22 D C 2.341 178.564 176.300 -0.128 0.000 0.987 22 D CA 1.024 54.971 54.000 -0.087 0.000 0.829 22 D CB -0.154 40.589 40.800 -0.095 0.000 0.961 22 D HN 0.080 nan 8.370 nan 0.000 0.460 23 V N 1.123 120.930 119.914 -0.179 0.000 2.358 23 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 23 V C 2.482 178.250 176.094 -0.542 0.000 1.047 23 V CA 1.031 63.101 62.300 -0.383 0.000 1.035 23 V CB -0.301 31.270 31.823 -0.421 0.000 0.658 23 V HN 0.194 nan 8.190 nan 0.000 0.452 24 I N -0.465 119.922 120.570 -0.304 0.000 2.361 24 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 24 I C 2.348 178.454 176.117 -0.020 0.000 1.133 24 I CA 0.977 62.208 61.300 -0.115 0.000 1.413 24 I CB -0.341 37.665 38.000 0.010 0.000 1.073 24 I HN 0.150 nan 8.210 nan 0.000 0.424 25 V N 1.096 120.979 119.914 -0.051 0.000 2.407 25 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 25 V C 2.338 178.438 176.094 0.010 0.000 1.055 25 V CA 1.697 63.992 62.300 -0.009 0.000 1.049 25 V CB -0.374 31.434 31.823 -0.026 0.000 0.662 25 V HN 0.366 nan 8.190 nan 0.000 0.455 26 L N -1.690 119.509 121.223 -0.041 0.000 2.005 26 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 26 L C 2.496 179.463 176.870 0.162 0.000 1.072 26 L CA 1.426 56.275 54.840 0.015 0.000 0.744 26 L CB -0.734 41.295 42.059 -0.051 0.000 0.895 26 L HN 0.211 nan 8.230 nan 0.000 0.433 27 F N 1.039 121.013 119.950 0.042 0.000 2.087 27 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 27 F C 2.367 178.220 175.800 0.089 0.000 1.100 27 F CA 1.425 59.460 58.000 0.057 0.000 1.226 27 F CB -1.441 37.581 39.000 0.037 0.000 0.983 27 F HN 0.235 nan 8.300 nan 0.000 0.479 28 N N -0.054 118.814 118.700 0.281 0.000 2.364 28 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 28 N C 1.409 176.999 175.510 0.132 0.000 1.022 28 N CA 0.859 54.021 53.050 0.187 0.000 0.883 28 N CB -0.252 38.313 38.487 0.130 0.000 0.965 28 N HN 0.544 nan 8.380 nan 0.000 0.438 29 Q N -0.433 119.440 119.800 0.121 0.000 2.280 29 Q HA 0.237 4.577 4.340 -0.000 0.000 0.202 29 Q C 0.798 176.850 176.000 0.087 0.000 0.903 29 Q CA 0.410 56.262 55.803 0.083 0.000 0.948 29 Q CB 0.789 29.564 28.738 0.061 0.000 1.058 29 Q HN 0.199 nan 8.270 nan 0.000 0.493 30 G N 1.411 110.285 108.800 0.123 0.000 2.195 30 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 30 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 30 G C 0.102 175.077 174.900 0.125 0.000 0.990 30 G CA -0.177 44.990 45.100 0.111 0.000 0.639 30 G HN 0.382 nan 8.290 nan 0.000 0.514 31 I N 3.243 123.905 120.570 0.153 0.000 2.293 31 I HA 0.160 4.330 4.170 -0.000 0.000 0.299 31 I C 1.448 177.715 176.117 0.251 0.000 1.153 31 I CA 0.161 61.556 61.300 0.159 0.000 1.302 31 I CB 0.544 38.624 38.000 0.134 0.000 1.460 31 I HN 0.318 nan 8.210 nan 0.000 0.552 32 D N 4.451 124.950 120.400 0.165 0.000 2.317 32 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 32 D C 0.474 176.830 176.300 0.093 0.000 0.966 32 D CA 0.586 54.633 54.000 0.079 0.000 0.876 32 D CB 0.473 41.288 40.800 0.025 0.000 0.927 32 D HN 0.507 nan 8.370 nan 0.000 0.519 33 E N 0.200 120.502 120.200 0.170 0.000 2.191 33 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 33 E C -1.613 175.108 176.600 0.202 0.000 0.881 33 E CA -0.655 55.847 56.400 0.170 0.000 0.757 33 E CB 2.488 32.240 29.700 0.087 0.000 1.147 33 E HN -0.162 nan 8.360 nan 0.000 0.414 34 V N 5.146 125.204 119.914 0.239 0.000 2.823 34 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 34 V C -0.372 175.778 176.094 0.092 0.000 1.072 34 V CA -0.739 61.641 62.300 0.133 0.000 0.937 34 V CB 2.078 33.932 31.823 0.053 0.000 1.013 34 V HN 0.641 nan 8.190 nan 0.000 0.430 35 I N 4.371 124.971 120.570 0.050 0.000 2.382 35 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 35 I C -0.692 175.440 176.117 0.024 0.000 1.002 35 I CA -0.378 60.944 61.300 0.036 0.000 1.135 35 I CB 1.535 39.548 38.000 0.022 0.000 1.288 35 I HN 0.316 nan 8.210 nan 0.000 0.448 36 L N 7.083 128.322 121.223 0.027 0.000 2.276 36 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 36 L C 0.019 176.897 176.870 0.014 0.000 1.061 36 L CA -0.278 54.573 54.840 0.019 0.000 0.807 36 L CB 1.023 43.098 42.059 0.026 0.000 1.177 36 L HN 0.528 nan 8.230 nan 0.000 0.429 37 K N 2.491 122.894 120.400 0.006 0.000 2.292 37 K HA 0.695 5.015 4.320 -0.000 0.000 0.257 37 K C -0.608 175.997 176.600 0.009 0.000 0.940 37 K CA -0.513 55.778 56.287 0.008 0.000 0.811 37 K CB 1.974 34.460 32.500 -0.023 0.000 1.120 37 K HN 0.690 nan 8.250 nan 0.000 0.428 38 G N 1.766 110.588 108.800 0.038 0.000 2.643 38 G HA2 0.420 4.380 3.960 -0.000 0.000 0.305 38 G HA3 0.420 4.380 3.960 -0.000 0.000 0.305 38 G C -0.963 173.981 174.900 0.073 0.000 1.387 38 G CA -0.608 44.509 45.100 0.028 0.000 0.982 38 G HN 0.577 nan 8.290 nan 0.000 0.501 39 T N -0.462 114.127 114.554 0.058 0.000 2.885 39 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 39 T C 1.118 175.847 174.700 0.049 0.000 1.019 39 T CA 0.509 62.659 62.100 0.083 0.000 1.010 39 T CB 1.641 70.555 68.868 0.075 0.000 1.022 39 T HN 2.277 nan 8.240 nan 0.000 0.466 40 G N 3.608 112.437 108.800 0.047 0.000 2.622 40 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.307 40 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.307 40 G C 0.983 175.892 174.900 0.015 0.000 1.226 40 G CA 0.852 45.968 45.100 0.026 0.000 0.997 40 G HN 1.262 nan 8.290 nan 0.000 0.551 41 R N 0.700 121.206 120.500 0.011 0.000 2.189 41 R HA 0.117 4.457 4.340 -0.000 0.000 0.223 41 R C 1.812 178.114 176.300 0.002 0.000 1.092 41 R CA 1.967 58.070 56.100 0.005 0.000 0.989 41 R CB -0.226 30.077 30.300 0.005 0.000 0.876 41 R HN 0.445 nan 8.270 nan 0.000 0.457 42 E N 1.067 121.269 120.200 0.003 0.000 2.511 42 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 42 E C 1.510 178.103 176.600 -0.012 0.000 1.066 42 E CA 0.332 56.727 56.400 -0.009 0.000 0.871 42 E CB -0.098 29.596 29.700 -0.009 0.000 0.863 42 E HN 0.418 nan 8.360 nan 0.000 0.520 43 I N -0.081 120.490 120.570 0.002 0.000 2.226 43 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 43 I C 1.861 177.976 176.117 -0.003 0.000 1.100 43 I CA 0.912 62.215 61.300 0.005 0.000 1.374 43 I CB -0.105 37.898 38.000 0.005 0.000 1.057 43 I HN 0.060 nan 8.210 nan 0.000 0.413 44 S N 0.409 116.107 115.700 -0.004 0.000 2.368 44 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 44 S C 1.985 176.581 174.600 -0.007 0.000 1.030 44 S CA 1.406 59.604 58.200 -0.002 0.000 0.999 44 S CB -0.248 62.951 63.200 -0.002 0.000 0.844 44 S HN 0.345 nan 8.310 nan 0.000 0.459 45 K N 1.356 121.742 120.400 -0.023 0.000 2.057 45 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 45 K C 2.247 178.807 176.600 -0.066 0.000 1.049 45 K CA 1.119 57.376 56.287 -0.049 0.000 0.931 45 K CB -0.352 32.104 32.500 -0.074 0.000 0.714 45 K HN 0.302 nan 8.250 nan 0.000 0.440 46 A N 0.481 123.265 122.820 -0.059 0.000 1.908 46 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 46 A C 2.215 179.812 177.584 0.022 0.000 1.181 46 A CA 1.753 53.764 52.037 -0.044 0.000 0.627 46 A CB -0.661 18.326 19.000 -0.022 0.000 0.818 46 A HN 0.179 nan 8.150 nan 0.000 0.445 47 V N 0.484 120.420 119.914 0.036 0.000 2.358 47 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 47 V C 2.154 178.314 176.094 0.110 0.000 1.047 47 V CA 2.216 64.573 62.300 0.096 0.000 1.035 47 V CB -0.791 31.071 31.823 0.066 0.000 0.658 47 V HN 0.491 nan 8.190 nan 0.000 0.452 48 D N 0.085 120.511 120.400 0.043 0.000 2.123 48 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 48 D C 2.168 178.476 176.300 0.013 0.000 0.992 48 D CA 1.312 55.325 54.000 0.021 0.000 0.833 48 D CB -0.289 40.511 40.800 -0.000 0.000 0.954 48 D HN 0.322 nan 8.370 nan 0.000 0.455 49 V N 0.668 120.586 119.914 0.008 0.000 2.295 49 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 49 V C 2.236 178.351 176.094 0.035 0.000 1.049 49 V CA 1.544 63.849 62.300 0.007 0.000 1.024 49 V CB -0.734 31.073 31.823 -0.026 0.000 0.648 49 V HN 0.200 nan 8.190 nan 0.000 0.447 50 Y N 1.955 122.248 120.300 -0.011 0.000 2.128 50 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 50 Y C 2.502 178.410 175.900 0.013 0.000 1.154 50 Y CA 2.026 60.131 58.100 0.008 0.000 1.149 50 Y CB -0.565 37.900 38.460 0.009 0.000 0.976 50 Y HN 0.259 nan 8.280 nan 0.000 0.505 51 N N -0.218 118.329 118.700 -0.256 0.000 2.104 51 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 51 N C 2.174 177.531 175.510 -0.255 0.000 1.024 51 N CA 1.528 54.379 53.050 -0.331 0.000 0.853 51 N CB -0.668 37.770 38.487 -0.083 0.000 1.008 51 N HN 0.432 nan 8.380 nan 0.000 0.424 52 S N 0.476 116.090 115.700 -0.143 0.000 2.383 52 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 52 S C 1.873 176.410 174.600 -0.104 0.000 1.026 52 S CA 0.430 58.574 58.200 -0.092 0.000 0.981 52 S CB -0.198 62.976 63.200 -0.043 0.000 0.818 52 S HN 0.181 nan 8.310 nan 0.000 0.472 53 L N 1.826 122.973 121.223 -0.126 0.000 2.056 53 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 53 L C 2.247 179.040 176.870 -0.127 0.000 1.078 53 L CA 1.952 56.742 54.840 -0.083 0.000 0.749 53 L CB -0.737 41.305 42.059 -0.029 0.000 0.901 53 L HN 0.170 nan 8.230 nan 0.000 0.433 54 K N -0.072 120.142 120.400 -0.309 0.000 2.097 54 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 54 K C 1.868 178.376 176.600 -0.155 0.000 1.049 54 K CA 1.840 57.956 56.287 -0.286 0.000 0.933 54 K CB -0.538 31.642 32.500 -0.534 0.000 0.717 54 K HN 0.517 nan 8.250 nan 0.000 0.442 55 D N -0.225 120.089 120.400 -0.143 0.000 2.144 55 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 55 D C 1.791 178.061 176.300 -0.050 0.000 0.984 55 D CA 1.308 55.259 54.000 -0.081 0.000 0.834 55 D CB 0.016 40.776 40.800 -0.068 0.000 0.955 55 D HN 0.386 nan 8.370 nan 0.000 0.465 56 R N -0.305 120.169 120.500 -0.043 0.000 2.254 56 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 56 R C 1.553 177.849 176.300 -0.006 0.000 0.957 56 R CA 0.398 56.487 56.100 -0.018 0.000 1.024 56 R CB -0.104 30.191 30.300 -0.007 0.000 0.952 56 R HN 0.266 nan 8.270 nan 0.000 0.484 57 L N 0.417 121.634 121.223 -0.010 0.000 2.609 57 L HA 0.325 4.665 4.340 -0.000 0.000 0.230 57 L C 1.359 178.215 176.870 -0.023 0.000 1.087 57 L CA 0.275 55.114 54.840 -0.003 0.000 0.874 57 L CB 0.119 42.194 42.059 0.026 0.000 1.114 57 L HN 0.483 nan 8.230 nan 0.000 0.488 58 G N 1.451 110.233 108.800 -0.031 0.000 2.685 58 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.329 58 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.329 58 G C 0.523 175.407 174.900 -0.026 0.000 1.271 58 G CA 0.811 45.894 45.100 -0.029 0.000 1.003 58 G HN 0.308 nan 8.290 nan 0.000 0.549 59 D N 1.475 121.861 120.400 -0.025 0.000 2.351 59 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 59 D C 2.352 178.614 176.300 -0.062 0.000 0.968 59 D CA 1.490 55.472 54.000 -0.030 0.000 0.899 59 D CB -0.864 39.923 40.800 -0.021 0.000 0.907 59 D HN 0.638 nan 8.370 nan 0.000 0.514 60 G N -0.026 108.726 108.800 -0.080 0.000 2.598 60 G HA2 0.030 3.990 3.960 -0.000 0.000 0.215 60 G HA3 0.030 3.990 3.960 -0.000 0.000 0.215 60 G C 0.537 175.306 174.900 -0.218 0.000 1.131 60 G CA 0.174 45.177 45.100 -0.162 0.000 0.785 60 G HN 0.244 nan 8.290 nan 0.000 0.539 61 V N -0.464 119.383 119.914 -0.112 0.000 2.789 61 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 61 V C -1.640 174.458 176.094 0.006 0.000 1.073 61 V CA -0.953 61.300 62.300 -0.079 0.000 0.921 61 V CB 2.235 34.096 31.823 0.063 0.000 1.009 61 V HN 0.287 nan 8.190 nan 0.000 0.426 62 Q N 3.873 123.683 119.800 0.016 0.000 2.356 62 Q HA 0.489 4.829 4.340 -0.000 0.000 0.270 62 Q C -1.446 174.603 176.000 0.082 0.000 1.058 62 Q CA -0.882 54.952 55.803 0.052 0.000 0.802 62 Q CB 2.731 31.466 28.738 -0.005 0.000 1.303 62 Q HN 0.653 nan 8.270 nan 0.000 0.444 63 L N 3.933 125.200 121.223 0.074 0.000 2.334 63 L HA 0.135 4.475 4.340 -0.000 0.000 0.286 63 L C 0.345 177.188 176.870 -0.045 0.000 1.108 63 L CA 0.501 55.312 54.840 -0.048 0.000 0.875 63 L CB 0.439 42.328 42.059 -0.283 0.000 1.246 63 L HN 0.684 nan 8.230 nan 0.000 0.439 64 V N 3.983 123.884 119.914 -0.023 0.000 2.233 64 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 64 V C 1.000 177.076 176.094 -0.031 0.000 1.050 64 V CA 1.908 64.197 62.300 -0.018 0.000 1.010 64 V CB -0.790 31.031 31.823 -0.004 0.000 0.637 64 V HN 1.015 nan 8.190 nan 0.000 0.444 65 N N -1.767 116.908 118.700 -0.041 0.000 2.927 65 N HA 0.333 5.073 4.740 -0.000 0.000 0.248 65 N C -1.702 173.774 175.510 -0.057 0.000 1.443 65 N CA -0.467 52.557 53.050 -0.044 0.000 0.870 65 N CB 2.418 40.892 38.487 -0.021 0.000 1.444 65 N HN -0.043 nan 8.380 nan 0.000 0.519 66 V N 0.422 120.304 119.914 -0.052 0.000 2.487 66 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 66 V C -0.606 175.476 176.094 -0.021 0.000 1.028 66 V CA -0.561 61.709 62.300 -0.050 0.000 0.860 66 V CB 1.349 33.128 31.823 -0.074 0.000 0.991 66 V HN 0.611 nan 8.190 nan 0.000 0.427 67 Q N 2.639 122.444 119.800 0.008 0.000 2.325 67 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 67 Q C -0.426 175.586 176.000 0.021 0.000 1.020 67 Q CA -0.569 55.253 55.803 0.031 0.000 0.785 67 Q CB 2.644 31.432 28.738 0.084 0.000 1.259 67 Q HN 0.917 nan 8.270 nan 0.000 0.452 68 T N -1.036 113.466 114.554 -0.086 0.000 2.888 68 T HA 0.917 5.267 4.350 -0.000 0.000 0.284 68 T C 0.168 174.588 174.700 -0.467 0.000 1.017 68 T CA -0.513 61.430 62.100 -0.261 0.000 1.022 68 T CB 2.027 70.784 68.868 -0.186 0.000 1.013 68 T HN 0.679 nan 8.240 nan 0.000 0.465 69 G N -0.052 108.139 108.800 -1.016 0.000 2.650 69 G HA2 0.601 4.561 3.960 -0.000 0.000 0.310 69 G HA3 0.601 4.561 3.960 -0.000 0.000 0.310 69 G C -1.516 172.924 174.900 -0.767 0.000 1.270 69 G CA -0.659 43.910 45.100 -0.886 0.000 0.810 69 G HN 0.952 nan 8.290 nan 0.000 0.493 70 S N -0.659 114.880 115.700 -0.268 0.000 2.571 70 S HA 0.623 5.093 4.470 -0.000 0.000 0.284 70 S C -0.418 174.290 174.600 0.180 0.000 1.128 70 S CA -0.275 57.909 58.200 -0.027 0.000 0.970 70 S CB 1.331 64.510 63.200 -0.035 0.000 1.039 70 S HN 0.849 nan 8.310 nan 0.000 0.485 71 E N 2.825 123.160 120.200 0.225 0.000 2.493 71 E HA 0.599 4.949 4.350 -0.000 0.000 0.243 71 E C 0.479 177.130 176.600 0.086 0.000 0.875 71 E CA -0.927 55.574 56.400 0.168 0.000 0.872 71 E CB 0.750 30.545 29.700 0.158 0.000 1.476 71 E HN 0.323 nan 8.360 nan 0.000 0.394 72 V N -0.308 119.639 119.914 0.055 0.000 2.423 72 V HA 0.132 4.252 4.120 -0.000 0.000 0.233 72 V C 0.757 176.868 176.094 0.029 0.000 1.067 72 V CA 1.238 63.558 62.300 0.034 0.000 1.073 72 V CB -0.441 31.395 31.823 0.022 0.000 0.715 72 V HN 0.788 nan 8.190 nan 0.000 0.485 73 R N -0.160 120.352 120.500 0.021 0.000 3.938 73 R HA -0.193 4.147 4.340 -0.000 0.000 0.421 73 R C 1.131 177.439 176.300 0.013 0.000 0.241 73 R CA 1.287 57.397 56.100 0.016 0.000 1.341 73 R CB -2.305 28.009 30.300 0.024 0.000 1.049 73 R HN 0.637 nan 8.270 nan 0.000 0.540 74 D N 0.885 121.293 120.400 0.012 0.000 2.469 74 D HA -0.216 4.423 4.640 -0.000 0.000 0.216 74 D C 1.666 177.972 176.300 0.009 0.000 1.104 74 D CA 2.612 56.617 54.000 0.010 0.000 0.950 74 D CB -0.001 40.805 40.800 0.010 0.000 1.283 74 D HN 0.401 nan 8.370 nan 0.000 0.502 75 R N -0.975 119.531 120.500 0.010 0.000 2.612 75 R HA 0.173 4.513 4.340 -0.000 0.000 0.260 75 R C 0.422 176.728 176.300 0.010 0.000 0.943 75 R CA -0.151 55.955 56.100 0.009 0.000 1.036 75 R CB 1.127 31.431 30.300 0.007 0.000 1.520 75 R HN 0.208 nan 8.270 nan 0.000 0.563 76 R N 1.811 122.318 120.500 0.012 0.000 2.854 76 R HA 0.417 4.757 4.340 -0.000 0.000 0.271 76 R C -0.857 175.454 176.300 0.018 0.000 0.996 76 R CA -1.030 55.077 56.100 0.013 0.000 0.961 76 R CB 1.187 31.493 30.300 0.010 0.000 1.182 76 R HN -0.064 nan 8.270 nan 0.000 0.479 77 R N 2.246 122.757 120.500 0.018 0.000 2.446 77 R HA 0.181 4.521 4.340 -0.000 0.000 0.314 77 R C -0.294 176.021 176.300 0.025 0.000 1.003 77 R CA -0.070 56.045 56.100 0.025 0.000 1.018 77 R CB 0.068 30.379 30.300 0.018 0.000 0.945 77 R HN 0.666 nan 8.270 nan 0.000 0.419 78 I N 1.870 122.465 120.570 0.042 0.000 2.525 78 I HA 0.195 4.365 4.170 -0.000 0.000 0.301 78 I C -0.126 176.026 176.117 0.058 0.000 0.992 78 I CA -0.669 60.657 61.300 0.043 0.000 1.162 78 I CB 2.200 40.229 38.000 0.049 0.000 1.332 78 I HN 0.805 nan 8.210 nan 0.000 0.458 79 S N 5.305 121.020 115.700 0.025 0.000 2.603 79 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 79 S C -0.958 173.674 174.600 0.054 0.000 1.317 79 S CA -0.157 58.029 58.200 -0.022 0.000 1.012 79 S CB 0.597 63.763 63.200 -0.056 0.000 0.926 79 S HN 0.506 nan 8.310 nan 0.000 0.539 80 Y N 1.420 121.714 120.300 -0.010 0.000 2.625 80 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 80 Y C -1.273 174.618 175.900 -0.015 0.000 1.123 80 Y CA -1.459 56.634 58.100 -0.012 0.000 1.046 80 Y CB 0.729 39.183 38.460 -0.009 0.000 1.299 80 Y HN 0.635 nan 8.280 nan 0.000 0.464 81 I N 2.801 123.536 120.570 0.275 0.000 2.769 81 I HA 0.607 4.777 4.170 -0.000 0.000 0.298 81 I C -1.928 174.310 176.117 0.202 0.000 1.128 81 I CA -1.308 60.086 61.300 0.156 0.000 1.031 81 I CB 2.086 40.110 38.000 0.039 0.000 1.235 81 I HN 0.730 nan 8.210 nan 0.000 0.423 82 L N 7.723 129.035 121.223 0.148 0.000 2.404 82 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 82 L C -1.266 175.622 176.870 0.029 0.000 0.980 82 L CA -0.598 54.297 54.840 0.091 0.000 0.836 82 L CB 1.768 43.891 42.059 0.108 0.000 1.238 82 L HN 0.420 nan 8.230 nan 0.000 0.408 83 L N 3.926 125.152 121.223 0.005 0.000 2.277 83 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 83 L C 0.029 176.895 176.870 -0.006 0.000 1.028 83 L CA -0.407 54.410 54.840 -0.038 0.000 0.835 83 L CB 1.459 43.480 42.059 -0.063 0.000 1.215 83 L HN 0.551 nan 8.230 nan 0.000 0.425 84 R N 4.126 124.621 120.500 -0.009 0.000 2.221 84 R HA 0.621 4.961 4.340 -0.000 0.000 0.327 84 R C -1.146 175.179 176.300 0.042 0.000 1.033 84 R CA -0.318 55.797 56.100 0.024 0.000 0.887 84 R CB 0.596 30.907 30.300 0.018 0.000 1.057 84 R HN 0.579 nan 8.270 nan 0.000 0.455 85 L N 3.913 125.200 121.223 0.107 0.000 2.334 85 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 85 L C -0.296 176.674 176.870 0.167 0.000 1.014 85 L CA -0.850 54.096 54.840 0.176 0.000 0.815 85 L CB 1.862 44.110 42.059 0.314 0.000 1.268 85 L HN 0.530 nan 8.230 nan 0.000 0.428 86 K N 2.126 122.562 120.400 0.061 0.000 2.426 86 K HA 0.451 4.771 4.320 -0.000 0.000 0.254 86 K C -0.908 175.500 176.600 -0.320 0.000 0.936 86 K CA -0.918 55.322 56.287 -0.078 0.000 0.801 86 K CB 1.932 34.397 32.500 -0.058 0.000 1.139 86 K HN 0.398 nan 8.250 nan 0.000 0.424 87 R N 2.930 123.017 120.500 -0.689 0.000 2.298 87 R HA 0.231 4.571 4.340 -0.000 0.000 0.310 87 R C -0.958 174.955 176.300 -0.644 0.000 1.068 87 R CA -0.308 55.195 56.100 -0.995 0.000 0.957 87 R CB 0.625 30.062 30.300 -1.438 0.000 1.003 87 R HN 0.389 nan 8.270 nan 0.000 0.454 88 V N 2.326 121.880 119.914 -0.600 0.000 2.628 88 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 88 V C -1.011 174.748 176.094 -0.559 0.000 1.045 88 V CA -0.899 61.142 62.300 -0.432 0.000 0.905 88 V CB 1.477 33.175 31.823 -0.207 0.000 0.997 88 V HN 0.686 nan 8.190 nan 0.000 0.436 89 Y N 0.000 120.259 120.300 -0.069 0.000 2.660 89 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 89 Y CA 0.000 58.071 58.100 -0.048 0.000 1.940 89 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758