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 2fsw_1_B DATA FIRST_RESID 2 DATA SEQUENCE ERKISDEECP VRKSXQIFAG KWTLLIIFQI NRRIIRYGEL KRAIPGISEK DATA SEQUENCE XLIDELKFLC GKGLIKKKQY PEVPPRVEYS LTPLGEKVLP IIDEIAKFGX DATA SEQUENCE ENL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 3 R N 2.579 123.078 120.500 -0.000 0.000 2.837 3 R HA 0.470 4.810 4.340 -0.000 0.000 0.271 3 R C -0.599 175.701 176.300 -0.000 0.000 0.993 3 R CA -1.194 54.906 56.100 -0.000 0.000 0.931 3 R CB 1.727 32.027 30.300 -0.000 0.000 1.206 3 R HN 0.210 nan 8.270 nan 0.000 0.474 4 K N 2.029 122.429 120.400 0.000 0.000 2.524 4 K HA 0.015 4.335 4.320 -0.000 0.000 0.279 4 K C 0.580 177.180 176.600 -0.000 0.000 0.993 4 K CA 0.239 56.526 56.287 0.000 0.000 1.030 4 K CB 0.196 32.696 32.500 0.001 0.000 0.891 4 K HN 0.433 nan 8.250 nan 0.000 0.488 5 I N -1.074 119.496 120.570 -0.001 0.000 2.886 5 I HA 0.095 4.265 4.170 -0.000 0.000 0.299 5 I C 0.010 176.126 176.117 -0.002 0.000 1.044 5 I CA -0.164 61.135 61.300 -0.002 0.000 1.310 5 I CB 1.457 39.456 38.000 -0.002 0.000 1.441 5 I HN 0.223 nan 8.210 nan 0.000 0.578 6 S N 3.238 118.936 115.700 -0.002 0.000 3.681 6 S HA 0.158 4.628 4.470 -0.000 0.000 0.203 6 S C -0.345 174.253 174.600 -0.003 0.000 1.408 6 S CA -0.793 57.406 58.200 -0.002 0.000 0.942 6 S CB -0.982 62.216 63.200 -0.003 0.000 1.437 6 S HN 0.810 nan 8.310 nan 0.000 0.482 7 D N 1.225 121.623 120.400 -0.003 0.000 2.348 7 D HA 0.049 4.689 4.640 -0.000 0.000 0.272 7 D C 0.909 177.207 176.300 -0.004 0.000 1.237 7 D CA -0.558 53.440 54.000 -0.003 0.000 1.042 7 D CB 0.241 41.039 40.800 -0.003 0.000 1.117 7 D HN 0.268 nan 8.370 nan 0.000 0.548 8 E N -1.201 118.997 120.200 -0.004 0.000 2.511 8 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 8 E C 1.074 177.671 176.600 -0.006 0.000 1.066 8 E CA 0.282 56.679 56.400 -0.006 0.000 0.871 8 E CB 0.121 29.817 29.700 -0.005 0.000 0.863 8 E HN 0.371 nan 8.360 nan 0.000 0.520 9 E N -0.333 119.864 120.200 -0.005 0.000 2.400 9 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 9 E C 0.475 177.073 176.600 -0.004 0.000 1.012 9 E CA -0.193 56.204 56.400 -0.005 0.000 0.875 9 E CB 0.290 29.988 29.700 -0.003 0.000 0.859 9 E HN 0.173 nan 8.360 nan 0.000 0.498 10 C N 3.731 123.029 119.300 -0.003 0.000 2.590 10 C HA 0.027 4.487 4.460 -0.000 0.000 0.411 10 C C -0.737 174.254 174.990 0.001 0.000 1.420 10 C CA -1.441 57.578 59.018 -0.000 0.000 1.643 10 C CB 0.471 28.211 27.740 0.000 0.000 2.528 10 C HN 0.197 nan 8.230 nan 0.000 0.606 11 P HA -0.103 nan 4.420 nan 0.000 0.220 11 P C 1.533 178.844 177.300 0.018 0.000 1.148 11 P CA 1.486 64.592 63.100 0.010 0.000 0.803 11 P CB -0.023 31.686 31.700 0.015 0.000 0.782 12 V N 0.543 120.469 119.914 0.020 0.000 2.346 12 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 12 V C 2.978 179.086 176.094 0.022 0.000 1.037 12 V CA 1.715 64.034 62.300 0.031 0.000 1.029 12 V CB -1.149 30.688 31.823 0.023 0.000 0.663 12 V HN 0.034 nan 8.190 nan 0.000 0.454 13 R N 0.382 120.886 120.500 0.007 0.000 2.096 13 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 13 R C 2.348 178.640 176.300 -0.014 0.000 1.127 13 R CA 1.488 57.587 56.100 -0.001 0.000 0.968 13 R CB -0.168 30.130 30.300 -0.004 0.000 0.861 13 R HN 0.441 nan 8.270 nan 0.000 0.440 14 K N 0.149 120.538 120.400 -0.020 0.000 2.032 14 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 14 K C 1.028 177.577 176.600 -0.085 0.000 1.048 14 K CA 1.146 57.408 56.287 -0.041 0.000 0.927 14 K CB -0.154 32.324 32.500 -0.036 0.000 0.712 14 K HN 0.097 nan 8.250 nan 0.000 0.441 18 I N 0.501 121.031 120.570 -0.065 0.000 2.277 18 I HA -0.055 4.115 4.170 -0.000 0.000 0.243 18 I C 1.730 177.937 176.117 0.150 0.000 1.094 18 I CA 1.486 62.801 61.300 0.026 0.000 1.393 18 I CB -0.159 37.543 38.000 -0.498 0.000 1.078 18 I HN 0.002 nan 8.210 nan 0.000 0.417 19 F N 0.507 120.538 119.950 0.136 0.000 2.776 19 F HA 0.220 4.747 4.527 -0.000 0.000 0.300 19 F C 2.428 178.240 175.800 0.020 0.000 1.116 19 F CA -0.010 58.039 58.000 0.082 0.000 1.375 19 F CB -0.117 38.910 39.000 0.045 0.000 1.109 19 F HN -0.036 nan 8.300 nan 0.000 0.585 20 A N 0.893 123.798 122.820 0.142 0.000 2.125 20 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 20 A C 1.820 179.392 177.584 -0.020 0.000 1.156 20 A CA 0.852 52.913 52.037 0.039 0.000 0.671 20 A CB -1.238 17.760 19.000 -0.004 0.000 0.794 20 A HN 0.287 nan 8.150 nan 0.000 0.459 21 G N -0.579 108.206 108.800 -0.024 0.000 2.630 21 G HA2 0.208 4.168 3.960 -0.000 0.000 0.236 21 G HA3 0.208 4.168 3.960 -0.000 0.000 0.236 21 G C 0.731 175.554 174.900 -0.128 0.000 1.248 21 G CA -0.073 44.981 45.100 -0.075 0.000 0.844 21 G HN 0.449 nan 8.290 nan 0.000 0.588 22 K N 0.167 120.396 120.400 -0.285 0.000 2.283 22 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 22 K C 1.451 177.680 176.600 -0.619 0.000 1.048 22 K CA 1.289 57.224 56.287 -0.585 0.000 0.948 22 K CB 0.187 32.114 32.500 -0.955 0.000 0.742 22 K HN 0.763 nan 8.250 nan 0.000 0.458 23 W N 0.483 121.783 121.300 -0.001 0.000 2.873 23 W HA 0.109 4.769 4.660 0.000 0.000 0.282 23 W C 1.986 178.527 176.519 0.038 0.000 1.118 23 W CA -0.346 57.006 57.345 0.011 0.000 1.480 23 W CB -0.134 29.326 29.460 -0.001 0.000 0.954 23 W HN -0.133 nan 8.180 nan 0.000 0.591 24 T N 2.213 116.912 114.554 0.241 0.000 2.597 24 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 24 T C 1.752 176.577 174.700 0.208 0.000 1.053 24 T CA 1.681 63.928 62.100 0.246 0.000 1.165 24 T CB -0.710 68.331 68.868 0.289 0.000 0.863 24 T HN 0.054 nan 8.240 nan 0.000 0.427 25 L N 0.056 121.361 121.223 0.138 0.000 2.141 25 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 25 L C 2.533 179.471 176.870 0.113 0.000 1.094 25 L CA 0.723 55.596 54.840 0.054 0.000 0.763 25 L CB -0.476 41.542 42.059 -0.069 0.000 0.908 25 L HN 0.232 nan 8.230 nan 0.000 0.437 26 L N -0.472 120.843 121.223 0.154 0.000 2.056 26 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 26 L C 2.455 179.471 176.870 0.243 0.000 1.078 26 L CA 1.281 56.263 54.840 0.237 0.000 0.749 26 L CB -0.228 41.991 42.059 0.266 0.000 0.901 26 L HN 0.200 nan 8.230 nan 0.000 0.433 27 I N -0.189 120.495 120.570 0.190 0.000 2.163 27 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 27 I C 2.360 178.534 176.117 0.095 0.000 1.085 27 I CA 1.612 62.977 61.300 0.108 0.000 1.347 27 I CB -0.203 37.844 38.000 0.078 0.000 1.044 27 I HN 0.167 nan 8.210 nan 0.000 0.408 28 I N -0.205 120.441 120.570 0.127 0.000 2.226 28 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 28 I C 2.500 178.698 176.117 0.135 0.000 1.100 28 I CA 1.338 62.706 61.300 0.114 0.000 1.374 28 I CB -0.436 37.630 38.000 0.110 0.000 1.057 28 I HN 0.169 nan 8.210 nan 0.000 0.413 29 F N 1.884 121.841 119.950 0.012 0.000 2.091 29 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 29 F C 2.633 178.441 175.800 0.014 0.000 1.103 29 F CA 1.819 59.824 58.000 0.008 0.000 1.228 29 F CB -0.434 38.571 39.000 0.008 0.000 0.984 29 F HN 0.066 nan 8.300 nan 0.000 0.477 30 Q N 0.443 120.181 119.800 -0.104 0.000 2.046 30 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 30 Q C 2.550 178.462 176.000 -0.148 0.000 0.975 30 Q CA 1.907 57.582 55.803 -0.214 0.000 0.836 30 Q CB -0.631 28.057 28.738 -0.083 0.000 0.896 30 Q HN 0.526 nan 8.270 nan 0.000 0.428 31 I N 0.546 121.082 120.570 -0.057 0.000 2.099 31 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 31 I C 1.296 177.391 176.117 -0.036 0.000 1.066 31 I CA 1.079 62.368 61.300 -0.018 0.000 1.324 31 I CB -0.451 37.570 38.000 0.034 0.000 1.037 31 I HN 0.334 nan 8.210 nan 0.000 0.401 32 N N -0.398 118.281 118.700 -0.035 0.000 1.192 32 N HA -0.315 4.425 4.740 -0.000 0.000 0.127 32 N C 0.611 176.120 175.510 -0.002 0.000 0.811 32 N CA 1.913 54.943 53.050 -0.034 0.000 0.897 32 N CB -0.478 37.942 38.487 -0.112 0.000 1.110 32 N HN 0.160 nan 8.380 nan 0.000 0.573 33 R N 0.690 121.185 120.500 -0.010 0.000 2.609 33 R HA 0.249 4.588 4.340 -0.000 0.000 0.326 33 R C -0.460 175.843 176.300 0.005 0.000 1.090 33 R CA -0.100 56.003 56.100 0.006 0.000 1.072 33 R CB 0.365 30.669 30.300 0.006 0.000 1.330 33 R HN 0.374 nan 8.270 nan 0.000 0.572 34 R N -0.994 119.508 120.500 0.004 0.000 2.922 34 R HA 0.482 4.822 4.340 -0.000 0.000 0.256 34 R C -0.728 175.588 176.300 0.027 0.000 1.138 34 R CA -0.799 55.305 56.100 0.008 0.000 0.995 34 R CB 0.513 30.808 30.300 -0.008 0.000 1.226 34 R HN -0.205 nan 8.270 nan 0.000 0.481 35 I N 1.268 121.857 120.570 0.031 0.000 2.336 35 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 35 I C -0.259 175.887 176.117 0.049 0.000 0.991 35 I CA -0.614 60.717 61.300 0.052 0.000 1.227 35 I CB 0.961 38.991 38.000 0.049 0.000 1.366 35 I HN 0.647 nan 8.210 nan 0.000 0.466 36 I N 6.133 126.753 120.570 0.083 0.000 2.533 36 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 36 I C -0.014 176.184 176.117 0.135 0.000 1.056 36 I CA -0.699 60.647 61.300 0.077 0.000 1.057 36 I CB 1.594 39.623 38.000 0.048 0.000 1.240 36 I HN 0.557 nan 8.210 nan 0.000 0.423 37 R N 4.807 125.368 120.500 0.101 0.000 2.643 37 R HA 0.047 4.387 4.340 -0.000 0.000 0.270 37 R C 0.499 176.919 176.300 0.199 0.000 1.061 37 R CA 0.111 56.297 56.100 0.143 0.000 1.107 37 R CB 0.446 30.797 30.300 0.085 0.000 0.999 37 R HN 0.655 nan 8.270 nan 0.000 0.460 38 Y N 2.315 122.723 120.300 0.180 0.000 2.096 38 Y HA -0.305 4.245 4.550 -0.000 0.000 0.278 38 Y C 2.017 177.956 175.900 0.065 0.000 1.192 38 Y CA 2.397 60.598 58.100 0.168 0.000 1.143 38 Y CB -0.466 38.104 38.460 0.184 0.000 0.963 38 Y HN 0.793 nan 8.280 nan 0.000 0.505 39 G N -0.711 108.189 108.800 0.167 0.000 2.418 39 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 39 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 39 G C 1.462 176.327 174.900 -0.058 0.000 1.158 39 G CA 0.931 46.061 45.100 0.049 0.000 0.771 39 G HN 0.536 nan 8.290 nan 0.000 0.545 40 E N -0.271 119.913 120.200 -0.026 0.000 2.077 40 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 40 E C 2.421 178.968 176.600 -0.087 0.000 0.989 40 E CA 0.319 56.693 56.400 -0.042 0.000 0.800 40 E CB -0.167 29.523 29.700 -0.016 0.000 0.746 40 E HN 0.338 nan 8.360 nan 0.000 0.452 41 L N 1.157 122.307 121.223 -0.120 0.000 2.017 41 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 41 L C 2.569 179.301 176.870 -0.230 0.000 1.073 41 L CA 1.476 56.218 54.840 -0.162 0.000 0.745 41 L CB -0.207 41.743 42.059 -0.181 0.000 0.894 41 L HN 0.082 nan 8.230 nan 0.000 0.432 42 K N -0.216 119.970 120.400 -0.358 0.000 2.063 42 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 42 K C 2.151 178.634 176.600 -0.194 0.000 1.048 42 K CA 1.419 57.500 56.287 -0.343 0.000 0.928 42 K CB -0.006 32.236 32.500 -0.431 0.000 0.713 42 K HN 0.275 nan 8.250 nan 0.000 0.442 43 R N -0.529 119.888 120.500 -0.139 0.000 2.189 43 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 43 R C 2.009 178.271 176.300 -0.063 0.000 1.074 43 R CA 0.789 56.841 56.100 -0.081 0.000 0.991 43 R CB -0.012 30.255 30.300 -0.054 0.000 0.883 43 R HN 0.179 nan 8.270 nan 0.000 0.457 44 A N 0.618 123.394 122.820 -0.073 0.000 2.167 44 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 44 A C 1.034 178.608 177.584 -0.018 0.000 1.151 44 A CA 0.625 52.634 52.037 -0.047 0.000 0.735 44 A CB 0.141 19.103 19.000 -0.062 0.000 0.802 44 A HN 0.159 nan 8.150 nan 0.000 0.467 45 I N 1.359 121.902 120.570 -0.045 0.000 2.862 45 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 45 I C -2.717 173.366 176.117 -0.057 0.000 1.339 45 I CA -1.896 59.397 61.300 -0.012 0.000 1.002 45 I CB 1.492 39.477 38.000 -0.025 0.000 1.618 45 I HN -0.012 nan 8.210 nan 0.000 0.593 46 P HA 0.193 nan 4.420 nan 0.000 0.271 46 P C 0.898 178.201 177.300 0.006 0.000 1.220 46 P CA 0.714 63.802 63.100 -0.021 0.000 0.768 46 P CB 1.495 33.198 31.700 0.004 0.000 0.848 47 G N 3.224 112.004 108.800 -0.033 0.000 2.278 47 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.210 47 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.210 47 G C 0.073 174.921 174.900 -0.086 0.000 1.000 47 G CA -0.270 44.839 45.100 0.015 0.000 0.635 47 G HN 0.593 nan 8.290 nan 0.000 0.495 48 I N 3.463 123.805 120.570 -0.379 0.000 2.533 48 I HA 0.444 4.614 4.170 -0.000 0.000 0.284 48 I C 1.297 177.173 176.117 -0.401 0.000 1.109 48 I CA 0.262 61.086 61.300 -0.794 0.000 1.412 48 I CB 0.817 38.023 38.000 -1.322 0.000 1.396 48 I HN 0.477 nan 8.210 nan 0.000 0.543 49 S N 4.768 120.299 115.700 -0.283 0.000 2.600 49 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 49 S C 1.093 175.611 174.600 -0.136 0.000 1.325 49 S CA -0.087 58.029 58.200 -0.140 0.000 1.002 49 S CB 1.370 64.535 63.200 -0.057 0.000 0.921 49 S HN 0.841 nan 8.310 nan 0.000 0.554 50 E N 1.291 121.462 120.200 -0.047 0.000 2.049 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 50 E C 1.017 177.628 176.600 0.018 0.000 1.007 50 E CA 1.017 57.431 56.400 0.023 0.000 0.809 50 E CB -0.079 29.652 29.700 0.053 0.000 0.749 50 E HN 0.633 nan 8.360 nan 0.000 0.450 54 I N -0.957 119.654 120.570 0.069 0.000 2.716 54 I HA -0.054 4.116 4.170 -0.000 0.000 0.259 54 I C 1.499 177.663 176.117 0.079 0.000 1.172 54 I CA 1.395 62.756 61.300 0.101 0.000 1.478 54 I CB -0.796 37.264 38.000 0.101 0.000 1.104 54 I HN 0.219 nan 8.210 nan 0.000 0.439 55 D N 1.572 122.010 120.400 0.064 0.000 2.117 55 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 55 D C 2.061 178.431 176.300 0.116 0.000 0.982 55 D CA 1.449 55.496 54.000 0.079 0.000 0.828 55 D CB -0.005 40.827 40.800 0.054 0.000 0.967 55 D HN 0.442 nan 8.370 nan 0.000 0.464 56 E N 0.553 120.810 120.200 0.094 0.000 2.072 56 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 56 E C 2.236 178.929 176.600 0.155 0.000 0.985 56 E CA 0.494 56.979 56.400 0.142 0.000 0.801 56 E CB -0.286 29.484 29.700 0.117 0.000 0.750 56 E HN 0.189 nan 8.360 nan 0.000 0.452 57 L N 0.558 121.810 121.223 0.050 0.000 2.042 57 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 57 L C 2.664 179.580 176.870 0.076 0.000 1.076 57 L CA 1.600 56.420 54.840 -0.033 0.000 0.749 57 L CB -0.475 41.483 42.059 -0.168 0.000 0.893 57 L HN 0.153 nan 8.230 nan 0.000 0.432 58 K N 0.027 120.501 120.400 0.124 0.000 2.025 58 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 58 K C 2.266 178.958 176.600 0.153 0.000 1.049 58 K CA 1.589 57.958 56.287 0.136 0.000 0.933 58 K CB -0.247 32.327 32.500 0.124 0.000 0.714 58 K HN 0.075 nan 8.250 nan 0.000 0.438 59 F N 2.108 122.083 119.950 0.041 0.000 2.065 59 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 59 F C 1.835 177.660 175.800 0.041 0.000 1.112 59 F CA 1.687 59.710 58.000 0.038 0.000 1.212 59 F CB -0.366 38.660 39.000 0.042 0.000 0.975 59 F HN -0.010 nan 8.300 nan 0.000 0.476 60 L N -0.973 120.295 121.223 0.073 0.000 2.083 60 L HA -0.277 4.063 4.340 -0.000 0.000 0.209 60 L C 2.650 179.498 176.870 -0.036 0.000 1.083 60 L CA 1.133 55.961 54.840 -0.019 0.000 0.752 60 L CB -1.017 41.104 42.059 0.103 0.000 0.899 60 L HN 0.320 nan 8.230 nan 0.000 0.433 61 C N 0.041 119.356 119.300 0.024 0.000 2.429 61 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 61 C C 2.912 177.888 174.990 -0.023 0.000 1.262 61 C CA 0.996 60.039 59.018 0.042 0.000 1.733 61 C CB -1.473 26.330 27.740 0.104 0.000 2.010 61 C HN 0.703 nan 8.230 nan 0.000 0.483 62 G N 0.008 108.770 108.800 -0.064 0.000 2.448 62 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 62 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 62 G C 1.636 176.436 174.900 -0.166 0.000 1.127 62 G CA 0.614 45.654 45.100 -0.100 0.000 0.766 62 G HN 0.473 nan 8.290 nan 0.000 0.552 63 K N 0.264 120.507 120.400 -0.263 0.000 2.444 63 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 63 K C 1.566 178.087 176.600 -0.131 0.000 1.024 63 K CA 0.552 56.682 56.287 -0.261 0.000 1.077 63 K CB 0.165 32.408 32.500 -0.427 0.000 0.833 63 K HN 0.363 nan 8.250 nan 0.000 0.517 64 G N 1.792 110.544 108.800 -0.080 0.000 2.176 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 64 G C 0.637 175.535 174.900 -0.003 0.000 1.024 64 G CA 0.300 45.383 45.100 -0.030 0.000 0.755 64 G HN 0.318 nan 8.290 nan 0.000 0.507 65 L N -0.573 120.652 121.223 0.003 0.000 2.357 65 L HA 0.435 4.775 4.340 -0.000 0.000 0.211 65 L C 1.657 178.570 176.870 0.070 0.000 1.075 65 L CA 0.905 55.773 54.840 0.047 0.000 0.830 65 L CB 0.011 42.112 42.059 0.069 0.000 0.996 65 L HN 0.605 nan 8.230 nan 0.000 0.467 66 I N -1.696 118.920 120.570 0.077 0.000 2.785 66 I HA 0.435 4.605 4.170 -0.000 0.000 0.302 66 I C -1.033 175.164 176.117 0.133 0.000 1.069 66 I CA -0.856 60.516 61.300 0.120 0.000 1.045 66 I CB 2.230 40.317 38.000 0.145 0.000 1.236 66 I HN -0.047 nan 8.210 nan 0.000 0.429 67 K N 3.441 123.928 120.400 0.145 0.000 2.259 67 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 67 K C -1.255 175.398 176.600 0.089 0.000 0.942 67 K CA -0.972 55.376 56.287 0.102 0.000 0.816 67 K CB 2.495 35.021 32.500 0.044 0.000 1.155 67 K HN 0.664 nan 8.250 nan 0.000 0.428 68 K N 2.508 122.899 120.400 -0.015 0.000 2.307 68 K HA 0.221 4.541 4.320 -0.000 0.000 0.263 68 K C -1.269 175.196 176.600 -0.224 0.000 0.973 68 K CA -0.667 55.472 56.287 -0.246 0.000 0.846 68 K CB 1.089 33.487 32.500 -0.169 0.000 1.100 68 K HN 0.555 nan 8.250 nan 0.000 0.438 69 K N 3.070 123.308 120.400 -0.271 0.000 2.240 69 K HA 0.163 4.483 4.320 -0.000 0.000 0.271 69 K C -0.732 175.689 176.600 -0.299 0.000 1.018 69 K CA -0.688 55.444 56.287 -0.259 0.000 0.874 69 K CB 1.606 33.993 32.500 -0.190 0.000 1.098 69 K HN 0.372 nan 8.250 nan 0.000 0.458 70 Q N 2.020 121.621 119.800 -0.332 0.000 2.267 70 Q HA 0.244 4.584 4.340 -0.000 0.000 0.255 70 Q C -1.516 174.237 176.000 -0.411 0.000 0.923 70 Q CA -0.082 55.570 55.803 -0.251 0.000 0.925 70 Q CB 0.649 29.285 28.738 -0.171 0.000 1.195 70 Q HN 0.445 nan 8.270 nan 0.000 0.417 71 Y N 4.567 124.833 120.300 -0.057 0.000 2.526 71 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 71 Y C -1.798 174.082 175.900 -0.033 0.000 0.995 71 Y CA -2.155 55.921 58.100 -0.039 0.000 1.304 71 Y CB 1.492 39.931 38.460 -0.034 0.000 1.096 71 Y HN 0.594 nan 8.280 nan 0.000 0.499 72 P HA 0.038 nan 4.420 nan 0.000 0.220 72 P C -0.467 176.859 177.300 0.044 0.000 1.778 72 P CA 0.185 63.306 63.100 0.035 0.000 0.912 72 P CB 0.014 31.715 31.700 0.001 0.000 1.861 73 E N -1.012 119.228 120.200 0.066 0.000 2.469 73 E HA 0.519 4.869 4.350 -0.000 0.000 0.246 73 E C -1.128 175.488 176.600 0.026 0.000 0.969 73 E CA -1.218 55.210 56.400 0.047 0.000 0.881 73 E CB 1.058 30.794 29.700 0.059 0.000 1.320 73 E HN -0.222 nan 8.360 nan 0.000 0.421 74 V N 2.417 122.339 119.914 0.015 0.000 2.384 74 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 74 V C -1.934 174.159 176.094 -0.002 0.000 1.020 74 V CA -1.326 60.978 62.300 0.006 0.000 0.850 74 V CB 0.887 32.712 31.823 0.004 0.000 0.987 74 V HN 0.682 nan 8.190 nan 0.000 0.436 75 P HA 0.438 nan 4.420 nan 0.000 0.274 75 P C -2.770 174.532 177.300 0.004 0.000 1.231 75 P CA -1.433 61.667 63.100 -0.001 0.000 0.790 75 P CB 0.505 32.203 31.700 -0.003 0.000 0.951 76 P HA 0.375 nan 4.420 nan 0.000 0.278 76 P C -0.689 176.632 177.300 0.034 0.000 1.258 76 P CA -0.421 62.698 63.100 0.032 0.000 0.811 76 P CB 1.088 32.802 31.700 0.024 0.000 1.063 77 R N -0.696 119.848 120.500 0.074 0.000 2.643 77 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 77 R C -1.380 175.001 176.300 0.135 0.000 1.037 77 R CA -1.066 55.081 56.100 0.077 0.000 0.894 77 R CB 0.988 31.299 30.300 0.019 0.000 1.238 77 R HN 0.190 nan 8.270 nan 0.000 0.459 78 V N -0.803 119.164 119.914 0.088 0.000 2.435 78 V HA 0.573 4.693 4.120 -0.000 0.000 0.290 78 V C -0.258 175.846 176.094 0.016 0.000 1.030 78 V CA -0.762 61.543 62.300 0.008 0.000 0.881 78 V CB 1.420 33.197 31.823 -0.077 0.000 0.983 78 V HN 0.833 nan 8.190 nan 0.000 0.445 79 E N 2.566 122.729 120.200 -0.061 0.000 2.212 79 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 79 E C -1.823 174.635 176.600 -0.238 0.000 0.902 79 E CA -0.616 55.776 56.400 -0.014 0.000 0.779 79 E CB 2.403 32.186 29.700 0.139 0.000 1.172 79 E HN 0.767 nan 8.360 nan 0.000 0.409 80 Y N 0.551 120.906 120.300 0.092 0.000 2.429 80 Y HA 0.414 4.964 4.550 -0.000 0.000 0.342 80 Y C 0.227 176.158 175.900 0.052 0.000 1.004 80 Y CA -0.528 57.614 58.100 0.070 0.000 1.075 80 Y CB 2.127 40.630 38.460 0.072 0.000 1.214 80 Y HN 0.489 nan 8.280 nan 0.000 0.455 81 S N 1.726 117.545 115.700 0.199 0.000 2.651 81 S HA 0.706 5.176 4.470 -0.000 0.000 0.279 81 S C -1.448 173.222 174.600 0.117 0.000 1.148 81 S CA -1.131 57.144 58.200 0.125 0.000 0.837 81 S CB 1.178 64.426 63.200 0.079 0.000 1.138 81 S HN 0.551 nan 8.310 nan 0.000 0.478 82 L N 2.437 123.710 121.223 0.084 0.000 2.371 82 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 82 L C 1.178 178.086 176.870 0.062 0.000 1.124 82 L CA -0.620 54.266 54.840 0.076 0.000 0.816 82 L CB 1.163 43.261 42.059 0.064 0.000 1.129 82 L HN 1.019 nan 8.230 nan 0.000 0.448 83 T N -0.486 114.104 114.554 0.060 0.000 2.766 83 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 83 T C -1.847 172.879 174.700 0.042 0.000 1.024 83 T CA -1.456 60.671 62.100 0.045 0.000 1.018 83 T CB 0.805 69.696 68.868 0.039 0.000 1.002 83 T HN 0.365 nan 8.240 nan 0.000 0.532 84 P HA -0.055 nan 4.420 nan 0.000 0.218 84 P C 1.635 178.958 177.300 0.038 0.000 1.148 84 P CA 0.312 63.432 63.100 0.032 0.000 0.822 84 P CB -0.066 31.649 31.700 0.024 0.000 0.784 85 L N -0.141 121.105 121.223 0.039 0.000 2.017 85 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 85 L C 2.329 179.242 176.870 0.070 0.000 1.073 85 L CA 2.410 57.279 54.840 0.048 0.000 0.745 85 L CB -1.668 40.412 42.059 0.035 0.000 0.894 85 L HN -0.037 nan 8.230 nan 0.000 0.432 86 G N -1.382 107.461 108.800 0.072 0.000 2.450 86 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 86 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 86 G C 1.441 176.388 174.900 0.078 0.000 1.130 86 G CA 0.782 45.937 45.100 0.091 0.000 0.760 86 G HN 0.542 nan 8.290 nan 0.000 0.557 87 E N 0.246 120.482 120.200 0.061 0.000 2.204 87 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 87 E C 2.154 178.783 176.600 0.049 0.000 0.990 87 E CA 0.525 56.955 56.400 0.051 0.000 0.821 87 E CB 0.071 29.795 29.700 0.041 0.000 0.750 87 E HN 0.227 nan 8.360 nan 0.000 0.477 88 K N 0.377 120.812 120.400 0.058 0.000 2.439 88 K HA -0.039 4.280 4.320 -0.000 0.000 0.197 88 K C 1.821 178.456 176.600 0.059 0.000 1.041 88 K CA 0.463 56.785 56.287 0.058 0.000 0.970 88 K CB 0.169 32.709 32.500 0.066 0.000 0.773 88 K HN 0.100 nan 8.250 nan 0.000 0.479 89 V N 1.220 121.170 119.914 0.059 0.000 2.788 89 V HA -0.103 4.017 4.120 -0.000 0.000 0.251 89 V C 2.213 178.279 176.094 -0.047 0.000 1.068 89 V CA 0.747 63.039 62.300 -0.013 0.000 1.090 89 V CB -0.506 31.308 31.823 -0.014 0.000 0.710 89 V HN 0.162 nan 8.190 nan 0.000 0.467 90 L N 0.273 121.501 121.223 0.008 0.000 2.081 90 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 90 L C -0.007 176.869 176.870 0.011 0.000 1.080 90 L CA 1.802 56.657 54.840 0.026 0.000 0.754 90 L CB -1.881 40.208 42.059 0.050 0.000 0.893 90 L HN 0.375 nan 8.230 nan 0.000 0.433 91 P HA -0.162 nan 4.420 nan 0.000 0.218 91 P C 1.734 179.017 177.300 -0.028 0.000 1.148 91 P CA 1.407 64.506 63.100 -0.002 0.000 0.822 91 P CB 0.036 31.739 31.700 0.006 0.000 0.784 92 I N -1.385 119.146 120.570 -0.064 0.000 2.252 92 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 92 I C 2.260 178.307 176.117 -0.117 0.000 1.102 92 I CA 1.395 62.629 61.300 -0.111 0.000 1.385 92 I CB -0.522 37.346 38.000 -0.220 0.000 1.064 92 I HN -0.132 nan 8.210 nan 0.000 0.414 93 I N 0.456 120.960 120.570 -0.110 0.000 2.252 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 93 I C 2.052 178.115 176.117 -0.090 0.000 1.102 93 I CA 1.153 62.386 61.300 -0.111 0.000 1.385 93 I CB -0.481 37.496 38.000 -0.038 0.000 1.064 93 I HN 0.215 nan 8.210 nan 0.000 0.414 94 D N 0.899 121.284 120.400 -0.024 0.000 2.116 94 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 94 D C 2.121 178.409 176.300 -0.020 0.000 0.998 94 D CA 1.244 55.242 54.000 -0.004 0.000 0.836 94 D CB -0.235 40.575 40.800 0.017 0.000 0.951 94 D HN 0.287 nan 8.370 nan 0.000 0.449 95 E N 0.195 120.381 120.200 -0.024 0.000 2.106 95 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 95 E C 2.498 179.099 176.600 0.002 0.000 0.984 95 E CA 0.196 56.592 56.400 -0.007 0.000 0.806 95 E CB -0.175 29.517 29.700 -0.012 0.000 0.750 95 E HN 0.428 nan 8.360 nan 0.000 0.458 96 I N 1.000 121.537 120.570 -0.055 0.000 2.252 96 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 96 I C 2.464 178.558 176.117 -0.037 0.000 1.102 96 I CA 1.013 62.275 61.300 -0.062 0.000 1.385 96 I CB -0.335 37.577 38.000 -0.147 0.000 1.064 96 I HN -0.011 nan 8.210 nan 0.000 0.414 97 A N 0.921 123.671 122.820 -0.117 0.000 1.877 97 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 97 A C 2.396 179.961 177.584 -0.033 0.000 1.186 97 A CA 2.071 54.032 52.037 -0.127 0.000 0.620 97 A CB -0.590 18.316 19.000 -0.157 0.000 0.822 97 A HN 0.368 nan 8.150 nan 0.000 0.443 98 K N -1.460 118.938 120.400 -0.002 0.000 2.032 98 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 98 K C 1.837 178.448 176.600 0.018 0.000 1.048 98 K CA 1.849 58.142 56.287 0.010 0.000 0.927 98 K CB -0.383 32.130 32.500 0.022 0.000 0.712 98 K HN 0.402 nan 8.250 nan 0.000 0.441 99 F N 1.514 121.428 119.950 -0.060 0.000 2.069 99 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 99 F C 1.297 177.064 175.800 -0.054 0.000 1.113 99 F CA 1.492 59.459 58.000 -0.054 0.000 1.214 99 F CB -0.920 38.045 39.000 -0.059 0.000 0.978 99 F HN 0.085 nan 8.300 nan 0.000 0.474 103 N N -0.337 118.140 118.700 -0.372 0.000 2.297 103 N HA 0.148 4.888 4.740 -0.000 0.000 0.208 103 N C -0.241 175.096 175.510 -0.289 0.000 1.176 103 N CA 0.129 52.922 53.050 -0.427 0.000 0.882 103 N CB 1.076 39.054 38.487 -0.848 0.000 1.134 103 N HN -0.136 nan 8.380 nan 0.000 0.489 104 L N 0.000 121.085 121.223 -0.230 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 104 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502