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 2f8o_1_B DATA FIRST_RESID 4 DATA SEQUENCE TPKIQVYSRH PAENGKSNFL NcYVSGFHAS DIEVDLLKNG ERIEKVEHSD DATA SEQUENCE LSFSKDWSFY LLYYTEFTPT EKDEYAcRVN HVTLSQPKIV KWDR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.720 174.700 0.033 0.000 1.109 4 T CA 0.000 62.121 62.100 0.035 0.000 1.349 4 T CB 0.000 68.884 68.868 0.027 0.000 0.612 5 P HA 0.267 nan 4.420 nan 0.000 0.269 5 P C -0.613 176.673 177.300 -0.024 0.000 1.209 5 P CA -0.439 62.679 63.100 0.030 0.000 0.776 5 P CB 0.650 32.426 31.700 0.127 0.000 0.876 6 K N 2.082 122.425 120.400 -0.095 0.000 2.322 6 K HA 0.327 4.645 4.320 -0.003 0.000 0.283 6 K C -0.518 176.021 176.600 -0.101 0.000 1.042 6 K CA -0.299 55.933 56.287 -0.091 0.000 0.958 6 K CB 0.062 32.484 32.500 -0.129 0.000 0.984 6 K HN 0.412 nan 8.250 nan 0.000 0.473 7 I N 4.314 124.867 120.570 -0.028 0.000 2.447 7 I HA 0.193 4.361 4.170 -0.003 0.000 0.287 7 I C -0.788 175.381 176.117 0.086 0.000 1.023 7 I CA -0.705 60.602 61.300 0.010 0.000 1.083 7 I CB 2.024 40.039 38.000 0.024 0.000 1.245 7 I HN 0.539 nan 8.210 nan 0.000 0.434 8 Q N 5.398 125.299 119.800 0.168 0.000 2.337 8 Q HA 0.668 5.006 4.340 -0.003 0.000 0.270 8 Q C -1.330 174.897 176.000 0.379 0.000 1.043 8 Q CA -0.835 55.143 55.803 0.291 0.000 0.794 8 Q CB 3.537 32.500 28.738 0.374 0.000 1.281 8 Q HN 0.401 nan 8.270 nan 0.000 0.446 9 V N 3.454 123.586 119.914 0.364 0.000 2.487 9 V HA 0.646 4.764 4.120 -0.003 0.000 0.298 9 V C -1.047 175.327 176.094 0.467 0.000 1.028 9 V CA -0.774 61.701 62.300 0.291 0.000 0.860 9 V CB 0.443 32.413 31.823 0.245 0.000 0.991 9 V HN 0.769 nan 8.190 nan 0.000 0.427 10 Y N 1.653 122.021 120.300 0.114 0.000 2.641 10 Y HA 0.764 5.312 4.550 -0.004 0.000 0.333 10 Y C -0.298 175.573 175.900 -0.048 0.000 1.174 10 Y CA -1.117 57.091 58.100 0.181 0.000 1.057 10 Y CB 1.129 39.696 38.460 0.179 0.000 1.322 10 Y HN 0.552 nan 8.280 nan 0.000 0.457 11 S N 1.548 117.381 115.700 0.221 0.000 2.616 11 S HA 0.404 4.872 4.470 -0.003 0.000 0.277 11 S C 0.816 175.550 174.600 0.223 0.000 1.234 11 S CA -0.539 57.721 58.200 0.101 0.000 1.028 11 S CB 2.136 65.523 63.200 0.311 0.000 0.988 11 S HN 1.024 nan 8.310 nan 0.000 0.522 12 R N 0.946 121.511 120.500 0.110 0.000 2.073 12 R HA -0.070 4.268 4.340 -0.003 0.000 0.234 12 R C -0.045 176.158 176.300 -0.163 0.000 1.134 12 R CA 1.391 57.461 56.100 -0.050 0.000 0.952 12 R CB -0.267 29.923 30.300 -0.183 0.000 0.850 12 R HN 0.859 nan 8.270 nan 0.000 0.433 13 H N -0.779 118.408 119.070 0.195 0.000 2.616 13 H HA 0.362 4.916 4.556 -0.003 0.000 0.353 13 H C -2.354 173.080 175.328 0.177 0.000 1.170 13 H CA -2.594 53.547 56.048 0.154 0.000 1.212 13 H CB 1.425 31.259 29.762 0.121 0.000 1.653 13 H HN 0.061 nan 8.280 nan 0.000 0.537 14 P HA -0.026 nan 4.420 nan 0.000 0.261 14 P C -0.902 176.530 177.300 0.221 0.000 1.173 14 P CA 0.203 63.434 63.100 0.218 0.000 0.760 14 P CB 0.291 32.082 31.700 0.150 0.000 0.783 15 A N 3.988 126.964 122.820 0.260 0.000 2.454 15 A HA 0.218 4.536 4.320 -0.003 0.000 0.260 15 A C 0.128 177.803 177.584 0.152 0.000 1.106 15 A CA 0.097 52.302 52.037 0.280 0.000 0.780 15 A CB -0.121 19.152 19.000 0.454 0.000 1.044 15 A HN 0.552 nan 8.150 nan 0.000 0.498 16 E N 2.668 122.925 120.200 0.096 0.000 2.260 16 E HA 0.146 4.494 4.350 -0.003 0.000 0.266 16 E C -1.057 175.552 176.600 0.016 0.000 0.887 16 E CA -0.978 55.450 56.400 0.048 0.000 0.777 16 E CB 1.330 31.049 29.700 0.031 0.000 1.205 16 E HN 0.733 nan 8.360 nan 0.000 0.414 17 N N 1.213 119.928 118.700 0.026 0.000 2.357 17 N HA -0.048 4.689 4.740 -0.003 0.000 0.257 17 N C 1.056 176.560 175.510 -0.010 0.000 1.250 17 N CA 1.624 54.683 53.050 0.016 0.000 0.862 17 N CB 0.835 39.338 38.487 0.027 0.000 1.066 17 N HN 0.950 nan 8.380 nan 0.000 0.468 18 G N 1.435 110.218 108.800 -0.028 0.000 2.166 18 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.260 18 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.260 18 G C -0.131 174.735 174.900 -0.056 0.000 0.986 18 G CA 0.389 45.467 45.100 -0.037 0.000 0.683 18 G HN 0.586 nan 8.290 nan 0.000 0.527 19 K N 1.010 121.362 120.400 -0.079 0.000 2.323 19 K HA 0.507 4.825 4.320 -0.003 0.000 0.259 19 K C 0.617 177.133 176.600 -0.139 0.000 0.947 19 K CA -0.003 56.236 56.287 -0.080 0.000 0.819 19 K CB 1.742 34.215 32.500 -0.045 0.000 1.109 19 K HN 0.427 nan 8.250 nan 0.000 0.429 20 S N 2.826 118.453 115.700 -0.122 0.000 2.558 20 S HA 0.079 4.547 4.470 -0.003 0.000 0.288 20 S C 0.157 174.681 174.600 -0.126 0.000 1.318 20 S CA -0.133 57.971 58.200 -0.160 0.000 1.056 20 S CB 0.495 63.629 63.200 -0.109 0.000 0.853 20 S HN 0.722 nan 8.310 nan 0.000 0.505 21 N N 0.305 118.888 118.700 -0.194 0.000 3.364 21 N HA 0.504 5.242 4.740 -0.003 0.000 0.294 21 N C -2.163 173.360 175.510 0.021 0.000 1.562 21 N CA -0.720 52.336 53.050 0.010 0.000 0.862 21 N CB 1.020 39.489 38.487 -0.029 0.000 1.691 21 N HN 0.609 nan 8.380 nan 0.000 0.572 22 F N 0.970 121.063 119.950 0.238 0.000 2.507 22 F HA 0.504 5.028 4.527 -0.004 0.000 0.325 22 F C -0.046 175.675 175.800 -0.131 0.000 1.116 22 F CA -0.742 57.327 58.000 0.116 0.000 0.930 22 F CB 1.610 40.607 39.000 -0.005 0.000 1.146 22 F HN 0.227 nan 8.300 nan 0.000 0.447 23 L N 5.270 126.218 121.223 -0.457 0.000 2.289 23 L HA 0.502 4.839 4.340 -0.003 0.000 0.285 23 L C -0.847 175.728 176.870 -0.492 0.000 1.049 23 L CA -0.169 54.087 54.840 -0.974 0.000 0.804 23 L CB 0.540 41.599 42.059 -1.665 0.000 1.195 23 L HN 0.507 nan 8.230 nan 0.000 0.428 24 N N 3.771 122.115 118.700 -0.592 0.000 2.258 24 N HA 0.383 5.121 4.740 -0.003 0.000 0.299 24 N C -1.695 173.570 175.510 -0.409 0.000 1.047 24 N CA -0.427 52.316 53.050 -0.511 0.000 0.814 24 N CB 2.097 39.985 38.487 -0.999 0.000 1.413 24 N HN 0.574 nan 8.380 nan 0.000 0.478 25 c N 3.227 121.772 118.600 -0.092 0.000 2.346 25 c HA 0.419 4.987 4.570 -0.003 0.000 0.326 25 c C -0.966 173.273 174.090 0.248 0.000 1.224 25 c CA -0.681 55.684 56.329 0.059 0.000 1.408 25 c CB -0.984 41.550 42.510 0.040 0.000 2.089 25 c HN 0.714 nan 8.230 nan 0.000 0.456 26 Y N 6.155 126.568 120.300 0.187 0.000 2.353 26 Y HA 0.667 5.215 4.550 -0.003 0.000 0.340 26 Y C -0.732 175.280 175.900 0.187 0.000 0.972 26 Y CA -0.673 57.572 58.100 0.241 0.000 1.157 26 Y CB 1.053 39.716 38.460 0.338 0.000 1.157 26 Y HN 0.510 nan 8.280 nan 0.000 0.495 27 V N 6.632 126.508 119.914 -0.065 0.000 2.409 27 V HA 0.646 4.764 4.120 -0.003 0.000 0.291 27 V C -0.610 175.341 176.094 -0.238 0.000 1.020 27 V CA -0.381 61.840 62.300 -0.132 0.000 0.848 27 V CB 1.238 33.081 31.823 0.032 0.000 0.990 27 V HN 0.860 nan 8.190 nan 0.000 0.430 28 S N 2.861 118.299 115.700 -0.437 0.000 2.588 28 S HA 1.036 5.504 4.470 -0.003 0.000 0.275 28 S C -0.304 173.692 174.600 -1.007 0.000 1.130 28 S CA -0.087 57.643 58.200 -0.783 0.000 0.855 28 S CB 2.468 65.206 63.200 -0.769 0.000 1.116 28 S HN 1.626 nan 8.310 nan 0.000 0.472 29 G N 0.085 107.776 108.800 -1.849 0.000 2.344 29 G HA2 0.470 4.428 3.960 -0.003 0.000 0.282 29 G HA3 0.470 4.428 3.960 -0.003 0.000 0.282 29 G C -2.209 171.593 174.900 -1.830 0.000 1.281 29 G CA -0.804 43.410 45.100 -1.476 0.000 0.877 29 G HN 0.722 nan 8.290 nan 0.000 0.494 30 F N -0.519 119.173 119.950 -0.431 0.000 2.603 30 F HA 0.647 5.171 4.527 -0.004 0.000 0.317 30 F C 0.512 176.371 175.800 0.098 0.000 1.066 30 F CA -0.495 57.386 58.000 -0.198 0.000 0.941 30 F CB 1.731 40.612 39.000 -0.198 0.000 1.291 30 F HN 0.615 nan 8.300 nan 0.000 0.472 31 H N 0.013 119.340 119.070 0.427 0.000 2.672 31 H HA -0.021 4.532 4.556 -0.006 0.000 0.325 31 H C -0.648 174.773 175.328 0.154 0.000 1.158 31 H CA 0.596 56.781 56.048 0.228 0.000 1.134 31 H CB -1.280 28.533 29.762 0.085 0.000 1.553 31 H HN 0.772 nan 8.280 nan 0.000 0.419 32 A N 0.873 123.832 122.820 0.232 0.000 2.480 32 A HA 0.592 4.910 4.320 -0.003 0.000 0.289 32 A C -0.311 177.154 177.584 -0.199 0.000 1.044 32 A CA -0.263 51.712 52.037 -0.103 0.000 0.761 32 A CB 1.632 20.396 19.000 -0.393 0.000 1.289 32 A HN 0.171 nan 8.150 nan 0.000 0.401 33 S N 1.089 116.807 115.700 0.030 0.000 2.621 33 S HA 0.689 5.157 4.470 -0.003 0.000 0.302 33 S C -0.639 174.021 174.600 0.099 0.000 1.093 33 S CA -0.357 57.856 58.200 0.022 0.000 1.017 33 S CB 1.084 64.334 63.200 0.083 0.000 1.077 33 S HN 0.774 nan 8.310 nan 0.000 0.517 34 D N 0.706 121.105 120.400 -0.000 0.000 2.699 34 D HA -0.140 4.498 4.640 -0.003 0.000 0.239 34 D C -0.508 175.806 176.300 0.023 0.000 1.136 34 D CA 0.613 54.610 54.000 -0.006 0.000 0.668 34 D CB -1.418 39.367 40.800 -0.025 0.000 1.060 34 D HN 0.435 nan 8.370 nan 0.000 0.429 35 I N 0.495 121.045 120.570 -0.033 0.000 2.575 35 I HA 0.057 4.225 4.170 -0.003 0.000 0.285 35 I C 1.130 177.190 176.117 -0.096 0.000 1.085 35 I CA 0.152 61.424 61.300 -0.047 0.000 1.403 35 I CB 0.846 38.683 38.000 -0.272 0.000 1.409 35 I HN -0.041 nan 8.210 nan 0.000 0.557 36 E N 5.685 125.827 120.200 -0.097 0.000 2.175 36 E HA 0.545 4.893 4.350 -0.003 0.000 0.278 36 E C -1.627 174.830 176.600 -0.237 0.000 0.969 36 E CA -0.598 55.715 56.400 -0.145 0.000 0.796 36 E CB 1.584 31.224 29.700 -0.100 0.000 1.104 36 E HN 0.352 nan 8.360 nan 0.000 0.395 37 V N 4.677 124.345 119.914 -0.409 0.000 2.638 37 V HA 0.404 4.522 4.120 -0.003 0.000 0.306 37 V C -0.702 175.082 176.094 -0.517 0.000 1.052 37 V CA -0.901 61.035 62.300 -0.607 0.000 0.885 37 V CB 2.013 33.098 31.823 -1.230 0.000 0.999 37 V HN 0.736 nan 8.190 nan 0.000 0.424 38 D N 3.415 123.638 120.400 -0.296 0.000 2.671 38 D HA 0.591 5.229 4.640 -0.003 0.000 0.232 38 D C -0.954 175.288 176.300 -0.097 0.000 1.114 38 D CA -0.384 53.526 54.000 -0.152 0.000 0.858 38 D CB 3.029 43.777 40.800 -0.087 0.000 1.544 38 D HN 0.301 nan 8.370 nan 0.000 0.471 39 L N 1.550 122.752 121.223 -0.036 0.000 2.309 39 L HA 0.502 4.840 4.340 -0.003 0.000 0.282 39 L C -0.262 176.619 176.870 0.019 0.000 1.036 39 L CA -0.702 54.132 54.840 -0.009 0.000 0.806 39 L CB 1.119 43.170 42.059 -0.014 0.000 1.220 39 L HN 0.117 nan 8.230 nan 0.000 0.429 40 L N 3.441 124.689 121.223 0.041 0.000 2.346 40 L HA 0.545 4.883 4.340 -0.003 0.000 0.276 40 L C -0.320 176.565 176.870 0.026 0.000 1.006 40 L CA -0.656 54.200 54.840 0.027 0.000 0.817 40 L CB 2.054 44.120 42.059 0.010 0.000 1.272 40 L HN 0.534 nan 8.230 nan 0.000 0.421 41 K N 3.372 123.739 120.400 -0.055 0.000 2.425 41 K HA 0.277 4.595 4.320 -0.003 0.000 0.259 41 K C -0.417 176.061 176.600 -0.204 0.000 0.978 41 K CA -0.475 55.647 56.287 -0.275 0.000 0.883 41 K CB 0.654 33.038 32.500 -0.193 0.000 1.110 41 K HN 0.633 nan 8.250 nan 0.000 0.436 42 N N 3.332 121.895 118.700 -0.229 0.000 2.727 42 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 42 N C 0.530 176.001 175.510 -0.065 0.000 1.048 42 N CA 1.511 54.489 53.050 -0.120 0.000 0.714 42 N CB -1.308 37.116 38.487 -0.105 0.000 0.959 42 N HN 1.113 nan 8.380 nan 0.000 0.544 43 G N -1.224 107.546 108.800 -0.050 0.000 2.179 43 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.260 43 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.260 43 G C -0.170 174.716 174.900 -0.023 0.000 0.977 43 G CA 0.723 45.808 45.100 -0.026 0.000 0.641 43 G HN 0.574 nan 8.290 nan 0.000 0.533 44 E N 0.072 120.254 120.200 -0.030 0.000 2.179 44 E HA 0.482 4.830 4.350 -0.003 0.000 0.275 44 E C 0.426 177.019 176.600 -0.012 0.000 0.945 44 E CA -0.956 55.432 56.400 -0.020 0.000 0.792 44 E CB 1.343 31.031 29.700 -0.020 0.000 1.125 44 E HN 0.322 nan 8.360 nan 0.000 0.397 45 R N 3.373 123.869 120.500 -0.008 0.000 2.484 45 R HA 0.089 4.427 4.340 -0.003 0.000 0.293 45 R C -0.467 175.837 176.300 0.007 0.000 1.023 45 R CA -0.078 56.020 56.100 -0.003 0.000 1.037 45 R CB 0.223 30.518 30.300 -0.009 0.000 0.951 45 R HN 0.518 nan 8.270 nan 0.000 0.418 46 I N 5.539 126.119 120.570 0.018 0.000 2.396 46 I HA 0.032 4.200 4.170 -0.003 0.000 0.289 46 I C 0.818 176.947 176.117 0.021 0.000 1.056 46 I CA -0.105 61.212 61.300 0.029 0.000 1.365 46 I CB 0.999 39.028 38.000 0.047 0.000 1.407 46 I HN 0.682 nan 8.210 nan 0.000 0.509 47 E N 7.241 127.452 120.200 0.018 0.000 2.349 47 E HA 0.240 4.588 4.350 -0.003 0.000 0.262 47 E C -0.415 176.192 176.600 0.011 0.000 1.088 47 E CA -0.810 55.598 56.400 0.014 0.000 0.899 47 E CB 0.704 30.410 29.700 0.010 0.000 1.044 47 E HN 0.320 nan 8.360 nan 0.000 0.420 48 K N -0.472 119.933 120.400 0.009 0.000 3.125 48 K HA -0.113 4.204 4.320 -0.003 0.000 0.268 48 K C -0.768 175.819 176.600 -0.023 0.000 1.078 48 K CA 0.486 56.771 56.287 -0.003 0.000 0.775 48 K CB -2.418 30.079 32.500 -0.005 0.000 1.253 48 K HN 0.451 nan 8.250 nan 0.000 0.486 49 V N 1.735 121.643 119.914 -0.010 0.000 2.530 49 V HA 0.064 4.182 4.120 -0.003 0.000 0.282 49 V C 1.192 177.210 176.094 -0.125 0.000 1.048 49 V CA -0.238 62.033 62.300 -0.048 0.000 0.997 49 V CB 1.348 33.198 31.823 0.044 0.000 0.987 49 V HN 0.120 nan 8.190 nan 0.000 0.477 50 E N 4.448 124.422 120.200 -0.377 0.000 2.345 50 E HA 0.421 4.769 4.350 -0.003 0.000 0.259 50 E C -0.456 175.761 176.600 -0.639 0.000 1.117 50 E CA -0.263 55.801 56.400 -0.560 0.000 0.913 50 E CB 1.257 30.428 29.700 -0.883 0.000 1.057 50 E HN 0.913 nan 8.360 nan 0.000 0.432 51 H N -2.570 116.138 119.070 -0.604 0.000 3.046 51 H HA 0.477 5.030 4.556 -0.005 0.000 0.361 51 H C -1.340 173.874 175.328 -0.191 0.000 1.235 51 H CA -0.893 54.813 56.048 -0.570 0.000 1.146 51 H CB 0.823 29.744 29.762 -1.401 0.000 1.859 51 H HN 0.192 nan 8.280 nan 0.000 0.548 52 S N 1.870 117.583 115.700 0.023 0.000 2.473 52 S HA 0.388 4.856 4.470 -0.003 0.000 0.307 52 S C -1.087 173.577 174.600 0.107 0.000 1.094 52 S CA -0.734 57.481 58.200 0.024 0.000 1.070 52 S CB 1.367 64.608 63.200 0.068 0.000 1.019 52 S HN 0.516 nan 8.310 nan 0.000 0.480 53 D N 1.810 122.263 120.400 0.087 0.000 2.505 53 D HA 0.631 5.269 4.640 -0.003 0.000 0.249 53 D C -1.107 175.245 176.300 0.087 0.000 1.082 53 D CA -0.381 53.708 54.000 0.147 0.000 0.839 53 D CB 1.808 42.703 40.800 0.159 0.000 1.317 53 D HN 0.294 nan 8.370 nan 0.000 0.497 54 L N 1.692 122.992 121.223 0.128 0.000 2.408 54 L HA 0.743 5.081 4.340 -0.003 0.000 0.268 54 L C -1.057 175.838 176.870 0.041 0.000 0.986 54 L CA -0.284 54.568 54.840 0.019 0.000 0.820 54 L CB 1.824 43.908 42.059 0.043 0.000 1.303 54 L HN 0.490 nan 8.230 nan 0.000 0.411 55 S N 2.728 118.311 115.700 -0.195 0.000 2.556 55 S HA 0.814 5.282 4.470 -0.003 0.000 0.271 55 S C -1.265 173.082 174.600 -0.422 0.000 1.135 55 S CA -0.594 57.534 58.200 -0.119 0.000 0.858 55 S CB 1.304 64.519 63.200 0.025 0.000 1.114 55 S HN 0.346 nan 8.310 nan 0.000 0.468 56 F N 1.592 121.598 119.950 0.093 0.000 2.536 56 F HA 0.462 4.989 4.527 -0.001 0.000 0.322 56 F C 1.549 177.297 175.800 -0.087 0.000 1.144 56 F CA -0.733 57.277 58.000 0.017 0.000 0.924 56 F CB 2.415 41.442 39.000 0.046 0.000 1.181 56 F HN 0.821 nan 8.300 nan 0.000 0.438 57 S N 0.973 116.666 115.700 -0.011 0.000 2.423 57 S HA -0.186 4.282 4.470 -0.003 0.000 0.231 57 S C 2.033 176.279 174.600 -0.592 0.000 1.014 57 S CA 1.091 59.114 58.200 -0.295 0.000 0.965 57 S CB -0.159 62.917 63.200 -0.207 0.000 0.785 57 S HN 0.596 nan 8.310 nan 0.000 0.495 58 K N 3.038 123.266 120.400 -0.287 0.000 2.103 58 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 58 K C 0.960 177.322 176.600 -0.396 0.000 1.048 58 K CA 2.018 58.118 56.287 -0.311 0.000 0.930 58 K CB -0.350 32.078 32.500 -0.118 0.000 0.716 58 K HN 0.691 nan 8.250 nan 0.000 0.444 59 D N -2.640 117.632 120.400 -0.212 0.000 2.563 59 D HA -0.033 4.605 4.640 -0.003 0.000 0.237 59 D C -0.469 176.022 176.300 0.319 0.000 1.282 59 D CA -0.409 53.639 54.000 0.080 0.000 0.816 59 D CB -0.648 40.264 40.800 0.186 0.000 1.066 59 D HN 0.294 nan 8.370 nan 0.000 0.501 60 W N 2.037 123.399 121.300 0.104 0.000 5.538 60 W HA -0.241 4.413 4.660 -0.010 0.000 0.377 60 W C -0.091 176.464 176.519 0.059 0.000 1.406 60 W CA 0.647 58.024 57.345 0.054 0.000 0.940 60 W CB -2.640 26.773 29.460 -0.078 0.000 2.536 60 W HN 0.232 nan 8.180 nan 0.000 1.504 61 S N 0.467 116.295 115.700 0.214 0.000 2.616 61 S HA 0.877 5.345 4.470 -0.003 0.000 0.277 61 S C -0.713 173.831 174.600 -0.094 0.000 1.234 61 S CA -0.571 57.539 58.200 -0.149 0.000 1.028 61 S CB 2.220 65.350 63.200 -0.117 0.000 0.988 61 S HN 0.392 nan 8.310 nan 0.000 0.522 62 F N -1.643 117.993 119.950 -0.524 0.000 2.601 62 F HA 0.776 5.307 4.527 0.006 0.000 0.309 62 F C -2.029 173.347 175.800 -0.706 0.000 1.089 62 F CA -1.595 56.186 58.000 -0.366 0.000 0.940 62 F CB 0.995 39.880 39.000 -0.191 0.000 1.273 62 F HN 0.521 nan 8.300 nan 0.000 0.450 63 Y N 3.188 123.605 120.300 0.195 0.000 2.315 63 Y HA 0.643 5.191 4.550 -0.003 0.000 0.324 63 Y C -1.110 174.970 175.900 0.300 0.000 1.062 63 Y CA -0.999 57.226 58.100 0.208 0.000 1.159 63 Y CB 1.861 40.469 38.460 0.246 0.000 1.145 63 Y HN 0.608 nan 8.280 nan 0.000 0.442 64 L N 4.848 126.335 121.223 0.440 0.000 2.341 64 L HA 0.633 4.971 4.340 -0.003 0.000 0.278 64 L C -1.164 176.011 176.870 0.509 0.000 1.005 64 L CA -1.084 54.017 54.840 0.434 0.000 0.818 64 L CB 2.169 44.484 42.059 0.426 0.000 1.259 64 L HN 0.440 nan 8.230 nan 0.000 0.418 65 L N 3.366 124.849 121.223 0.434 0.000 2.342 65 L HA 0.498 4.836 4.340 -0.003 0.000 0.276 65 L C -1.345 175.750 176.870 0.375 0.000 0.997 65 L CA -0.045 55.043 54.840 0.412 0.000 0.838 65 L CB 0.871 43.092 42.059 0.269 0.000 1.224 65 L HN 0.259 nan 8.230 nan 0.000 0.416 66 Y N 5.662 126.094 120.300 0.221 0.000 2.328 66 Y HA 0.580 5.125 4.550 -0.008 0.000 0.337 66 Y C -0.512 175.461 175.900 0.122 0.000 1.008 66 Y CA -0.196 57.982 58.100 0.131 0.000 1.129 66 Y CB 1.118 39.592 38.460 0.022 0.000 1.185 66 Y HN 0.591 nan 8.280 nan 0.000 0.476 67 Y N -0.242 120.087 120.300 0.049 0.000 2.571 67 Y HA 0.826 5.374 4.550 -0.003 0.000 0.341 67 Y C -0.872 175.057 175.900 0.048 0.000 1.076 67 Y CA -1.150 56.950 58.100 0.000 0.000 1.029 67 Y CB 2.098 40.545 38.460 -0.021 0.000 1.308 67 Y HN 0.487 nan 8.280 nan 0.000 0.461 68 T N 0.994 115.645 114.554 0.161 0.000 2.885 68 T HA 0.219 4.567 4.350 -0.003 0.000 0.322 68 T C -1.797 172.918 174.700 0.025 0.000 1.387 68 T CA -0.709 61.441 62.100 0.083 0.000 1.041 68 T CB 1.720 70.561 68.868 -0.045 0.000 1.287 68 T HN 0.908 nan 8.240 nan 0.000 0.491 69 E N 2.471 122.582 120.200 -0.148 0.000 2.360 69 E HA 0.580 4.928 4.350 -0.003 0.000 0.269 69 E C -0.726 175.810 176.600 -0.106 0.000 1.022 69 E CA -0.382 55.715 56.400 -0.505 0.000 0.887 69 E CB 0.437 29.806 29.700 -0.551 0.000 0.990 69 E HN 0.488 nan 8.360 nan 0.000 0.426 70 F N -0.034 119.679 119.950 -0.395 0.000 2.713 70 F HA 0.535 5.061 4.527 -0.002 0.000 0.311 70 F C -1.419 174.254 175.800 -0.213 0.000 1.141 70 F CA -0.986 56.851 58.000 -0.271 0.000 0.939 70 F CB 1.799 40.575 39.000 -0.374 0.000 1.325 70 F HN 0.117 nan 8.300 nan 0.000 0.453 71 T N 3.305 117.599 114.554 -0.433 0.000 2.934 71 T HA 0.375 4.723 4.350 -0.003 0.000 0.328 71 T C -2.826 171.642 174.700 -0.387 0.000 1.068 71 T CA -1.173 60.648 62.100 -0.465 0.000 1.018 71 T CB 1.151 69.908 68.868 -0.185 0.000 1.009 71 T HN 0.398 nan 8.240 nan 0.000 0.471 72 P HA 0.328 nan 4.420 nan 0.000 0.271 72 P C -0.193 177.152 177.300 0.076 0.000 1.218 72 P CA -0.141 62.918 63.100 -0.068 0.000 0.780 72 P CB 0.855 32.587 31.700 0.053 0.000 0.901 73 T N -1.635 113.037 114.554 0.197 0.000 2.804 73 T HA 0.349 4.697 4.350 -0.003 0.000 0.290 73 T C 0.918 175.699 174.700 0.136 0.000 1.099 73 T CA -0.582 61.593 62.100 0.124 0.000 1.011 73 T CB 1.141 70.065 68.868 0.093 0.000 1.291 73 T HN 0.139 nan 8.240 nan 0.000 0.523 74 E N 0.479 120.729 120.200 0.083 0.000 2.072 74 E HA 0.046 4.394 4.350 -0.003 0.000 0.191 74 E C 1.852 178.490 176.600 0.064 0.000 0.985 74 E CA 1.106 57.544 56.400 0.065 0.000 0.801 74 E CB -0.185 29.538 29.700 0.039 0.000 0.750 74 E HN 0.632 nan 8.360 nan 0.000 0.452 75 K N 0.432 120.866 120.400 0.057 0.000 2.288 75 K HA -0.002 4.316 4.320 -0.003 0.000 0.201 75 K C -0.178 176.444 176.600 0.037 0.000 1.048 75 K CA 0.573 56.884 56.287 0.039 0.000 0.956 75 K CB 0.152 32.669 32.500 0.028 0.000 0.746 75 K HN 0.136 nan 8.250 nan 0.000 0.461 76 D N 1.424 121.867 120.400 0.071 0.000 2.210 76 D HA 0.103 4.741 4.640 -0.003 0.000 0.249 76 D C -0.776 175.558 176.300 0.055 0.000 1.078 76 D CA 0.019 54.031 54.000 0.020 0.000 0.875 76 D CB 1.521 42.367 40.800 0.076 0.000 1.175 76 D HN 0.034 nan 8.370 nan 0.000 0.440 77 E N 1.487 121.631 120.200 -0.095 0.000 2.199 77 E HA 0.366 4.714 4.350 -0.003 0.000 0.269 77 E C -1.314 175.208 176.600 -0.131 0.000 0.899 77 E CA -0.631 55.782 56.400 0.022 0.000 0.772 77 E CB 1.034 30.747 29.700 0.022 0.000 1.155 77 E HN 0.295 nan 8.360 nan 0.000 0.408 78 Y N 1.137 121.603 120.300 0.278 0.000 2.562 78 Y HA 0.789 5.336 4.550 -0.004 0.000 0.343 78 Y C 0.075 176.088 175.900 0.188 0.000 1.025 78 Y CA -0.586 57.634 58.100 0.201 0.000 1.082 78 Y CB 2.410 40.964 38.460 0.156 0.000 1.264 78 Y HN 0.616 nan 8.280 nan 0.000 0.478 79 A N 0.242 123.210 122.820 0.247 0.000 2.599 79 A HA 0.659 4.977 4.320 -0.003 0.000 0.290 79 A C -1.945 175.691 177.584 0.087 0.000 1.101 79 A CA -0.740 51.395 52.037 0.163 0.000 0.674 79 A CB 1.078 20.143 19.000 0.109 0.000 1.277 79 A HN 0.825 nan 8.150 nan 0.000 0.419 80 c N 0.655 119.291 118.600 0.061 0.000 2.379 80 c HA 0.829 5.396 4.570 -0.003 0.000 0.323 80 c C 0.018 174.102 174.090 -0.009 0.000 1.262 80 c CA -0.453 55.880 56.329 0.007 0.000 1.581 80 c CB 0.378 42.893 42.510 0.007 0.000 2.221 80 c HN 0.863 nan 8.230 nan 0.000 0.497 81 R N 4.836 125.309 120.500 -0.045 0.000 2.310 81 R HA 0.728 5.066 4.340 -0.003 0.000 0.324 81 R C -1.644 174.602 176.300 -0.090 0.000 0.955 81 R CA -0.304 55.767 56.100 -0.049 0.000 0.830 81 R CB 1.204 31.479 30.300 -0.043 0.000 1.154 81 R HN 0.654 nan 8.270 nan 0.000 0.458 82 V N 4.486 124.359 119.914 -0.068 0.000 2.495 82 V HA 0.395 4.513 4.120 -0.003 0.000 0.298 82 V C -0.524 175.543 176.094 -0.046 0.000 1.031 82 V CA -0.865 61.385 62.300 -0.083 0.000 0.871 82 V CB 1.714 33.497 31.823 -0.067 0.000 0.988 82 V HN 0.761 nan 8.190 nan 0.000 0.432 83 N N 2.280 120.952 118.700 -0.047 0.000 2.265 83 N HA 0.598 5.336 4.740 -0.003 0.000 0.300 83 N C -1.235 174.307 175.510 0.053 0.000 1.148 83 N CA -0.474 52.570 53.050 -0.009 0.000 0.772 83 N CB 1.843 40.310 38.487 -0.033 0.000 1.434 83 N HN 0.871 nan 8.380 nan 0.000 0.481 84 H N 1.035 120.069 119.070 -0.061 0.000 2.987 84 H HA 0.205 4.761 4.556 0.001 0.000 0.316 84 H C 0.012 175.316 175.328 -0.039 0.000 1.380 84 H CA -0.454 55.559 56.048 -0.060 0.000 1.160 84 H CB 1.018 30.742 29.762 -0.064 0.000 1.865 84 H HN 0.235 nan 8.280 nan 0.000 0.521 85 V N 1.459 121.072 119.914 -0.502 0.000 2.392 85 V HA -0.231 3.887 4.120 -0.003 0.000 0.249 85 V C 2.241 178.350 176.094 0.026 0.000 1.059 85 V CA 2.567 64.734 62.300 -0.222 0.000 1.051 85 V CB -0.857 30.791 31.823 -0.293 0.000 0.658 85 V HN 0.784 nan 8.190 nan 0.000 0.455 86 T N 0.283 115.016 114.554 0.299 0.000 2.803 86 T HA -0.045 4.303 4.350 -0.003 0.000 0.269 86 T C 0.766 175.538 174.700 0.120 0.000 1.052 86 T CA 0.845 63.080 62.100 0.225 0.000 1.136 86 T CB -0.330 68.680 68.868 0.236 0.000 0.864 86 T HN 0.252 nan 8.240 nan 0.000 0.467 87 L N 2.003 123.298 121.223 0.120 0.000 2.326 87 L HA 0.241 4.579 4.340 -0.003 0.000 0.278 87 L C 1.709 178.599 176.870 0.032 0.000 1.092 87 L CA -0.555 54.322 54.840 0.062 0.000 0.810 87 L CB 1.232 43.326 42.059 0.058 0.000 1.153 87 L HN 0.149 nan 8.230 nan 0.000 0.439 88 S N 1.492 117.205 115.700 0.021 0.000 2.436 88 S HA -0.042 4.426 4.470 -0.003 0.000 0.228 88 S C 0.410 175.012 174.600 0.004 0.000 1.014 88 S CA 0.081 58.287 58.200 0.009 0.000 0.950 88 S CB -0.065 63.139 63.200 0.008 0.000 0.784 88 S HN 0.751 nan 8.310 nan 0.000 0.504 89 Q N -0.293 119.511 119.800 0.007 0.000 2.391 89 Q HA 0.573 4.911 4.340 -0.003 0.000 0.279 89 Q C -3.514 172.488 176.000 0.003 0.000 1.028 89 Q CA -2.502 53.302 55.803 0.002 0.000 0.836 89 Q CB 0.632 29.370 28.738 0.002 0.000 1.414 89 Q HN -0.073 nan 8.270 nan 0.000 0.397 90 P HA -0.004 nan 4.420 nan 0.000 0.262 90 P C -1.028 176.271 177.300 -0.002 0.000 1.182 90 P CA -0.000 63.096 63.100 -0.007 0.000 0.761 90 P CB 0.388 32.079 31.700 -0.015 0.000 0.795 91 K N 4.344 124.744 120.400 -0.001 0.000 2.285 91 K HA 0.343 4.661 4.320 -0.003 0.000 0.286 91 K C -0.662 175.939 176.600 0.003 0.000 1.072 91 K CA 0.001 56.291 56.287 0.005 0.000 0.913 91 K CB -0.300 32.205 32.500 0.008 0.000 1.067 91 K HN 0.352 nan 8.250 nan 0.000 0.479 92 I N 4.809 125.385 120.570 0.011 0.000 2.377 92 I HA 0.311 4.479 4.170 -0.003 0.000 0.293 92 I C -0.743 175.395 176.117 0.035 0.000 0.987 92 I CA -1.310 60.001 61.300 0.018 0.000 1.185 92 I CB 1.852 39.862 38.000 0.018 0.000 1.341 92 I HN 0.194 nan 8.210 nan 0.000 0.455 93 V N 6.491 126.435 119.914 0.049 0.000 2.376 93 V HA 0.254 4.372 4.120 -0.003 0.000 0.287 93 V C 0.110 176.270 176.094 0.111 0.000 1.015 93 V CA -0.869 61.476 62.300 0.074 0.000 0.834 93 V CB 1.614 33.484 31.823 0.079 0.000 1.001 93 V HN 0.668 nan 8.190 nan 0.000 0.428 94 K N 3.549 124.018 120.400 0.116 0.000 2.326 94 K HA 0.133 4.451 4.320 -0.003 0.000 0.275 94 K C -0.515 176.229 176.600 0.239 0.000 1.018 94 K CA -0.502 55.880 56.287 0.159 0.000 0.962 94 K CB 0.766 33.332 32.500 0.109 0.000 0.953 94 K HN 0.657 nan 8.250 nan 0.000 0.475 95 W N 4.389 125.750 121.300 0.102 0.000 2.266 95 W HA 0.141 4.799 4.660 -0.003 0.000 0.317 95 W C -0.834 175.758 176.519 0.121 0.000 1.310 95 W CA -0.272 57.142 57.345 0.115 0.000 1.207 95 W CB 0.454 29.993 29.460 0.130 0.000 1.199 95 W HN 0.580 nan 8.180 nan 0.000 0.544 96 D N 5.438 125.654 120.400 -0.306 0.000 2.481 96 D HA 0.314 4.951 4.640 -0.003 0.000 0.246 96 D C 0.191 176.095 176.300 -0.660 0.000 1.109 96 D CA -0.502 53.227 54.000 -0.452 0.000 0.845 96 D CB 0.996 41.707 40.800 -0.149 0.000 1.160 96 D HN 0.393 nan 8.370 nan 0.000 0.534 97 R N 0.000 119.979 120.500 -0.868 0.000 2.786 97 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 97 R CA 0.000 55.776 56.100 -0.539 0.000 0.921 97 R CB 0.000 30.037 30.300 -0.438 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535