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 3gk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAVVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DSDGDGECDF QEFMAFVAMI TTACHEFF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 E N 0.326 120.533 120.200 0.012 0.000 2.153 2 E HA -0.071 4.313 4.350 0.057 0.000 0.194 2 E C 1.676 178.286 176.600 0.017 0.000 0.988 2 E CA 1.021 57.429 56.400 0.014 0.000 0.811 2 E CB -0.222 29.483 29.700 0.009 0.000 0.746 2 E HN 0.565 nan 8.360 nan 0.000 0.466 3 L N 0.918 122.150 121.223 0.015 0.000 2.027 3 L HA -0.196 4.178 4.340 0.057 0.000 0.206 3 L C 2.174 179.059 176.870 0.026 0.000 1.074 3 L CA 1.421 56.270 54.840 0.017 0.000 0.745 3 L CB -0.130 41.935 42.059 0.011 0.000 0.898 3 L HN 0.091 nan 8.230 nan 0.000 0.433 4 E N -0.176 120.039 120.200 0.025 0.000 2.118 4 E HA -0.285 4.099 4.350 0.057 0.000 0.195 4 E C 2.114 178.737 176.600 0.039 0.000 0.992 4 E CA 1.370 57.789 56.400 0.031 0.000 0.804 4 E CB 0.040 29.755 29.700 0.025 0.000 0.741 4 E HN 0.399 nan 8.360 nan 0.000 0.458 5 K N 0.446 120.867 120.400 0.035 0.000 2.032 5 K HA -0.170 4.184 4.320 0.057 0.000 0.209 5 K C 2.115 178.747 176.600 0.054 0.000 1.048 5 K CA 1.329 57.640 56.287 0.041 0.000 0.927 5 K CB -0.168 32.352 32.500 0.032 0.000 0.712 5 K HN 0.090 nan 8.250 nan 0.000 0.441 6 A N 0.656 123.506 122.820 0.051 0.000 1.877 6 A HA -0.136 4.218 4.320 0.057 0.000 0.216 6 A C 2.338 179.972 177.584 0.083 0.000 1.186 6 A CA 1.555 53.629 52.037 0.061 0.000 0.620 6 A CB -0.760 18.266 19.000 0.043 0.000 0.822 6 A HN 0.082 nan 8.150 nan 0.000 0.443 7 V N 0.228 120.188 119.914 0.077 0.000 2.282 7 V HA -0.280 3.874 4.120 0.057 0.000 0.249 7 V C 2.745 178.917 176.094 0.130 0.000 1.057 7 V CA 2.243 64.604 62.300 0.102 0.000 1.032 7 V CB -0.978 30.894 31.823 0.081 0.000 0.645 7 V HN 0.648 nan 8.190 nan 0.000 0.447 8 V N -0.785 119.190 119.914 0.103 0.000 2.719 8 V HA 0.018 4.172 4.120 0.057 0.000 0.252 8 V C 2.382 178.556 176.094 0.133 0.000 1.065 8 V CA 1.689 64.053 62.300 0.107 0.000 1.086 8 V CB -0.692 31.174 31.823 0.072 0.000 0.700 8 V HN 0.376 nan 8.190 nan 0.000 0.467 9 A N 0.924 123.822 122.820 0.130 0.000 1.902 9 A HA -0.034 4.320 4.320 0.057 0.000 0.217 9 A C 2.209 179.929 177.584 0.227 0.000 1.181 9 A CA 2.139 54.267 52.037 0.152 0.000 0.623 9 A CB -0.664 18.409 19.000 0.121 0.000 0.818 9 A HN 0.610 nan 8.150 nan 0.000 0.443 10 L N -0.486 120.892 121.223 0.257 0.000 2.017 10 L HA -0.211 4.163 4.340 0.057 0.000 0.208 10 L C 2.532 179.720 176.870 0.529 0.000 1.073 10 L CA 1.501 56.580 54.840 0.398 0.000 0.745 10 L CB -0.689 41.566 42.059 0.327 0.000 0.894 10 L HN 0.383 nan 8.230 nan 0.000 0.432 11 I N 0.095 120.917 120.570 0.421 0.000 2.127 11 I HA -0.336 3.868 4.170 0.057 0.000 0.241 11 I C 2.253 178.587 176.117 0.363 0.000 1.075 11 I CA 1.885 63.402 61.300 0.362 0.000 1.334 11 I CB -0.457 37.651 38.000 0.180 0.000 1.040 11 I HN 0.319 nan 8.210 nan 0.000 0.405 12 D N 0.464 121.022 120.400 0.263 0.000 2.117 12 D HA -0.176 4.498 4.640 0.057 0.000 0.197 12 D C 2.194 178.629 176.300 0.225 0.000 0.987 12 D CA 1.011 55.138 54.000 0.212 0.000 0.829 12 D CB 0.086 40.970 40.800 0.139 0.000 0.961 12 D HN 0.087 nan 8.370 nan 0.000 0.460 13 V N -0.365 119.702 119.914 0.255 0.000 2.358 13 V HA -0.144 4.010 4.120 0.057 0.000 0.246 13 V C 1.996 178.206 176.094 0.194 0.000 1.047 13 V CA 1.729 64.186 62.300 0.260 0.000 1.035 13 V CB -0.667 31.330 31.823 0.289 0.000 0.658 13 V HN 0.330 nan 8.190 nan 0.000 0.452 14 F N 0.948 120.850 119.950 -0.081 0.000 2.126 14 F HA -0.238 4.319 4.527 0.050 0.000 0.299 14 F C 2.137 177.794 175.800 -0.238 0.000 1.096 14 F CA 2.581 60.347 58.000 -0.390 0.000 1.255 14 F CB -0.427 38.362 39.000 -0.353 0.000 0.997 14 F HN 0.404 nan 8.300 nan 0.000 0.479 15 H N -0.546 118.545 119.070 0.035 0.000 2.436 15 H HA -0.094 4.493 4.556 0.052 0.000 0.294 15 H C 2.307 177.543 175.328 -0.154 0.000 1.048 15 H CA 1.422 57.417 56.048 -0.087 0.000 1.353 15 H CB -0.124 29.646 29.762 0.014 0.000 1.414 15 H HN 0.470 nan 8.280 nan 0.000 0.536 16 Q N -0.228 119.565 119.800 -0.011 0.000 2.167 16 Q HA -0.191 4.183 4.340 0.057 0.000 0.202 16 Q C 1.075 176.873 176.000 -0.337 0.000 0.970 16 Q CA 1.526 57.232 55.803 -0.163 0.000 0.855 16 Q CB -0.293 28.337 28.738 -0.180 0.000 0.911 16 Q HN 0.549 nan 8.270 nan 0.000 0.438 17 Y N 1.990 122.165 120.300 -0.209 0.000 2.269 17 Y HA -0.071 4.510 4.550 0.052 0.000 0.294 17 Y C 3.069 178.772 175.900 -0.328 0.000 1.120 17 Y CA 1.336 59.292 58.100 -0.239 0.000 1.159 17 Y CB 0.061 38.385 38.460 -0.226 0.000 1.024 17 Y HN 0.338 nan 8.280 nan 0.000 0.532 18 S N -0.787 114.654 115.700 -0.432 0.000 2.383 18 S HA -0.097 4.407 4.470 0.057 0.000 0.227 18 S C 2.177 176.607 174.600 -0.284 0.000 1.026 18 S CA 1.079 58.971 58.200 -0.514 0.000 0.981 18 S CB -1.052 61.522 63.200 -1.043 0.000 0.818 18 S HN 0.393 nan 8.310 nan 0.000 0.472 19 G N 1.034 109.696 108.800 -0.230 0.000 2.848 19 G HA2 0.043 4.037 3.960 0.057 0.000 0.208 19 G HA3 0.043 4.037 3.960 0.057 0.000 0.208 19 G C 1.490 176.313 174.900 -0.130 0.000 1.152 19 G CA -0.119 44.886 45.100 -0.157 0.000 0.789 19 G HN 0.509 nan 8.290 nan 0.000 0.531 20 R N 0.119 120.539 120.500 -0.135 0.000 2.073 20 R HA 0.034 4.408 4.340 0.057 0.000 0.234 20 R C 0.307 176.562 176.300 -0.076 0.000 1.134 20 R CA 1.181 57.217 56.100 -0.107 0.000 0.952 20 R CB -0.032 30.205 30.300 -0.104 0.000 0.850 20 R HN 0.429 nan 8.270 nan 0.000 0.433 21 E N -1.800 118.359 120.200 -0.068 0.000 2.390 21 E HA 0.397 4.781 4.350 0.057 0.000 0.277 21 E C -0.219 176.358 176.600 -0.039 0.000 0.939 21 E CA -0.412 55.961 56.400 -0.046 0.000 0.769 21 E CB 2.002 31.682 29.700 -0.033 0.000 1.251 21 E HN 0.206 nan 8.360 nan 0.000 0.450 22 G N 2.309 111.095 108.800 -0.024 0.000 2.596 22 G HA2 -0.321 3.673 3.960 0.057 0.000 0.295 22 G HA3 -0.321 3.673 3.960 0.057 0.000 0.295 22 G C -0.162 174.735 174.900 -0.006 0.000 1.240 22 G CA 0.387 45.481 45.100 -0.010 0.000 0.985 22 G HN 0.715 nan 8.290 nan 0.000 0.555 23 D N 1.311 121.719 120.400 0.014 0.000 2.451 23 D HA 0.104 4.778 4.640 0.057 0.000 0.254 23 D C 1.584 177.881 176.300 -0.004 0.000 1.204 23 D CA 0.282 54.307 54.000 0.043 0.000 0.896 23 D CB 0.458 41.307 40.800 0.081 0.000 1.136 23 D HN 0.461 nan 8.370 nan 0.000 0.499 24 K N 2.549 122.916 120.400 -0.055 0.000 2.504 24 K HA -0.065 4.290 4.320 0.057 0.000 0.195 24 K C 0.761 177.169 176.600 -0.321 0.000 1.036 24 K CA 0.508 56.669 56.287 -0.211 0.000 0.984 24 K CB 0.303 32.638 32.500 -0.275 0.000 0.788 24 K HN 0.539 nan 8.250 nan 0.000 0.488 25 H N -0.150 118.971 119.070 0.086 0.000 2.594 25 H HA 0.239 4.828 4.556 0.055 0.000 0.279 25 H C -0.244 175.216 175.328 0.219 0.000 1.042 25 H CA 0.152 56.311 56.048 0.185 0.000 1.177 25 H CB 0.713 30.599 29.762 0.208 0.000 1.524 25 H HN -0.026 nan 8.280 nan 0.000 0.537 26 K N 0.967 121.447 120.400 0.133 0.000 2.477 26 K HA 0.440 4.794 4.320 0.057 0.000 0.255 26 K C -0.880 175.692 176.600 -0.047 0.000 0.952 26 K CA -0.732 55.645 56.287 0.151 0.000 0.826 26 K CB 2.956 35.551 32.500 0.158 0.000 1.331 26 K HN -0.087 nan 8.250 nan 0.000 0.437 27 L N 3.635 124.846 121.223 -0.021 0.000 2.261 27 L HA 0.289 4.663 4.340 0.057 0.000 0.289 27 L C 0.317 177.181 176.870 -0.011 0.000 1.059 27 L CA -0.478 54.316 54.840 -0.077 0.000 0.816 27 L CB 0.536 42.565 42.059 -0.050 0.000 1.191 27 L HN 0.583 nan 8.230 nan 0.000 0.431 28 K N 2.765 123.152 120.400 -0.022 0.000 2.155 28 K HA 0.306 4.660 4.320 0.057 0.000 0.237 28 K C 0.530 177.123 176.600 -0.011 0.000 1.040 28 K CA -0.708 55.575 56.287 -0.008 0.000 0.912 28 K CB 1.082 33.577 32.500 -0.008 0.000 1.137 28 K HN 0.259 nan 8.250 nan 0.000 0.498 29 K N 0.234 120.628 120.400 -0.010 0.000 2.063 29 K HA -0.192 4.162 4.320 0.057 0.000 0.208 29 K C 2.328 178.921 176.600 -0.012 0.000 1.048 29 K CA 2.248 58.526 56.287 -0.015 0.000 0.928 29 K CB -0.283 32.209 32.500 -0.013 0.000 0.713 29 K HN 0.768 nan 8.250 nan 0.000 0.442 30 S N 0.908 116.606 115.700 -0.005 0.000 2.383 30 S HA -0.147 4.357 4.470 0.057 0.000 0.227 30 S C 1.788 176.399 174.600 0.019 0.000 1.026 30 S CA 1.044 59.246 58.200 0.004 0.000 0.981 30 S CB -0.178 63.024 63.200 0.004 0.000 0.818 30 S HN 0.298 nan 8.310 nan 0.000 0.472 31 E N 1.221 121.432 120.200 0.017 0.000 2.047 31 E HA 0.011 4.395 4.350 0.057 0.000 0.191 31 E C 2.145 178.755 176.600 0.016 0.000 0.987 31 E CA 1.016 57.447 56.400 0.051 0.000 0.799 31 E CB -0.348 29.356 29.700 0.006 0.000 0.752 31 E HN 0.393 nan 8.360 nan 0.000 0.449 32 L N 1.517 122.727 121.223 -0.023 0.000 2.013 32 L HA -0.261 4.113 4.340 0.057 0.000 0.212 32 L C 2.641 179.483 176.870 -0.045 0.000 1.073 32 L CA 1.591 56.407 54.840 -0.040 0.000 0.753 32 L CB -0.279 41.752 42.059 -0.046 0.000 0.890 32 L HN 0.129 nan 8.230 nan 0.000 0.432 33 K N -0.395 119.989 120.400 -0.026 0.000 2.057 33 K HA -0.210 4.144 4.320 0.057 0.000 0.207 33 K C 1.815 178.404 176.600 -0.019 0.000 1.049 33 K CA 1.386 57.663 56.287 -0.017 0.000 0.931 33 K CB 0.037 32.534 32.500 -0.006 0.000 0.714 33 K HN 0.313 nan 8.250 nan 0.000 0.440 34 E N 1.188 121.388 120.200 0.000 0.000 2.072 34 E HA -0.190 4.194 4.350 0.057 0.000 0.191 34 E C 2.118 178.638 176.600 -0.134 0.000 0.985 34 E CA 0.708 57.132 56.400 0.040 0.000 0.801 34 E CB -0.365 29.454 29.700 0.199 0.000 0.750 34 E HN 0.353 nan 8.360 nan 0.000 0.452 35 L N 0.786 121.721 121.223 -0.481 0.000 1.989 35 L HA -0.201 4.173 4.340 0.057 0.000 0.211 35 L C 2.423 179.123 176.870 -0.284 0.000 1.071 35 L CA 1.338 55.650 54.840 -0.880 0.000 0.749 35 L CB -0.233 41.395 42.059 -0.717 0.000 0.890 35 L HN 0.053 nan 8.230 nan 0.000 0.431 36 I N -0.113 120.409 120.570 -0.079 0.000 2.179 36 I HA -0.353 3.851 4.170 0.057 0.000 0.242 36 I C 2.115 178.229 176.117 -0.006 0.000 1.088 36 I CA 2.034 63.358 61.300 0.039 0.000 1.357 36 I CB -0.491 37.571 38.000 0.104 0.000 1.051 36 I HN 0.409 nan 8.210 nan 0.000 0.409 37 N N 0.535 119.221 118.700 -0.023 0.000 2.188 37 N HA -0.146 4.628 4.740 0.057 0.000 0.184 37 N C 1.422 176.913 175.510 -0.032 0.000 1.018 37 N CA 1.060 54.098 53.050 -0.021 0.000 0.858 37 N CB -0.030 38.453 38.487 -0.006 0.000 0.989 37 N HN 0.365 nan 8.380 nan 0.000 0.426 38 N N 0.439 119.125 118.700 -0.023 0.000 2.368 38 N HA -0.021 4.753 4.740 0.057 0.000 0.176 38 N C 0.792 176.296 175.510 -0.011 0.000 1.021 38 N CA 0.850 53.906 53.050 0.010 0.000 0.888 38 N CB 0.198 38.755 38.487 0.117 0.000 0.995 38 N HN 0.240 nan 8.380 nan 0.000 0.437 39 E N -0.130 120.046 120.200 -0.040 0.000 2.511 39 E HA 0.252 4.636 4.350 0.057 0.000 0.209 39 E C 0.497 177.069 176.600 -0.046 0.000 0.986 39 E CA 0.071 56.458 56.400 -0.022 0.000 0.974 39 E CB 0.931 30.627 29.700 -0.008 0.000 1.030 39 E HN 0.243 nan 8.360 nan 0.000 0.490 40 L N 1.371 122.559 121.223 -0.059 0.000 3.288 40 L HA 0.146 4.520 4.340 0.057 0.000 0.293 40 L C 1.274 178.080 176.870 -0.108 0.000 1.294 40 L CA 0.018 54.822 54.840 -0.062 0.000 1.006 40 L CB 0.542 42.630 42.059 0.048 0.000 1.407 40 L HN -0.080 nan 8.230 nan 0.000 0.592 41 S N -2.612 112.956 115.700 -0.219 0.000 2.507 41 S HA -0.119 4.385 4.470 0.057 0.000 0.235 41 S C 1.312 175.695 174.600 -0.363 0.000 0.988 41 S CA 0.848 58.879 58.200 -0.282 0.000 0.944 41 S CB -0.416 62.575 63.200 -0.349 0.000 0.762 41 S HN 0.579 nan 8.310 nan 0.000 0.526 42 H N -1.005 117.968 119.070 -0.162 0.000 2.582 42 H HA 0.369 4.956 4.556 0.051 0.000 0.269 42 H C 0.842 176.177 175.328 0.011 0.000 0.962 42 H CA 0.510 56.468 56.048 -0.150 0.000 1.230 42 H CB 0.105 29.698 29.762 -0.282 0.000 1.445 42 H HN 0.361 nan 8.280 nan 0.000 0.528 43 F N 0.077 120.055 119.950 0.047 0.000 2.505 43 F HA 0.308 4.852 4.527 0.029 0.000 0.289 43 F C 0.427 176.221 175.800 -0.010 0.000 1.101 43 F CA 0.144 58.143 58.000 -0.001 0.000 1.446 43 F CB 0.249 39.236 39.000 -0.023 0.000 1.123 43 F HN -0.075 nan 8.300 nan 0.000 0.564 44 L N -0.161 121.165 121.223 0.171 0.000 2.370 44 L HA 0.362 4.736 4.340 0.057 0.000 0.266 44 L C -0.057 176.850 176.870 0.063 0.000 1.002 44 L CA -0.981 53.927 54.840 0.114 0.000 0.818 44 L CB 2.444 44.585 42.059 0.137 0.000 1.325 44 L HN -0.195 nan 8.230 nan 0.000 0.418 45 E N 1.773 122.005 120.200 0.053 0.000 2.376 45 E HA -0.019 4.365 4.350 0.057 0.000 0.266 45 E C -0.229 176.386 176.600 0.024 0.000 1.009 45 E CA -0.082 56.337 56.400 0.031 0.000 0.902 45 E CB 0.720 30.439 29.700 0.031 0.000 0.972 45 E HN 0.416 nan 8.360 nan 0.000 0.439 46 E N 3.776 123.981 120.200 0.007 0.000 2.529 46 E HA -0.083 4.301 4.350 0.057 0.000 0.259 46 E C -0.510 176.096 176.600 0.009 0.000 0.966 46 E CA 0.097 56.498 56.400 0.002 0.000 0.937 46 E CB 0.439 30.135 29.700 -0.007 0.000 0.923 46 E HN 0.437 nan 8.360 nan 0.000 0.468 47 I N 5.872 126.448 120.570 0.010 0.000 2.337 47 I HA 0.047 4.251 4.170 0.057 0.000 0.291 47 I C 0.964 177.084 176.117 0.005 0.000 1.046 47 I CA 0.161 61.466 61.300 0.009 0.000 1.324 47 I CB 0.691 38.696 38.000 0.007 0.000 1.409 47 I HN 0.490 nan 8.210 nan 0.000 0.494 48 K N 4.675 125.078 120.400 0.004 0.000 2.402 48 K HA 0.260 4.614 4.320 0.057 0.000 0.204 48 K C -0.145 176.457 176.600 0.002 0.000 1.056 48 K CA -0.077 56.212 56.287 0.003 0.000 1.069 48 K CB 0.915 33.416 32.500 0.003 0.000 0.888 48 K HN 0.490 nan 8.250 nan 0.000 0.546 49 E N 1.027 121.228 120.200 0.002 0.000 2.238 49 E HA 0.070 4.454 4.350 0.057 0.000 0.267 49 E C 0.089 176.689 176.600 -0.001 0.000 0.887 49 E CA -0.279 56.122 56.400 0.001 0.000 0.769 49 E CB 2.196 31.897 29.700 0.002 0.000 1.187 49 E HN -0.116 nan 8.360 nan 0.000 0.416 50 Q N 2.147 121.946 119.800 -0.001 0.000 2.124 50 Q HA -0.195 4.179 4.340 0.057 0.000 0.202 50 Q C 1.608 177.605 176.000 -0.005 0.000 0.977 50 Q CA 2.242 58.043 55.803 -0.003 0.000 0.850 50 Q CB 0.045 28.781 28.738 -0.003 0.000 0.901 50 Q HN 0.680 nan 8.270 nan 0.000 0.429 51 E N -1.294 118.904 120.200 -0.003 0.000 2.265 51 E HA -0.127 4.257 4.350 0.057 0.000 0.196 51 E C 1.543 178.140 176.600 -0.006 0.000 0.996 51 E CA 1.356 57.754 56.400 -0.004 0.000 0.832 51 E CB -0.140 29.559 29.700 -0.002 0.000 0.756 51 E HN 0.235 nan 8.360 nan 0.000 0.491 52 V N 1.060 120.972 119.914 -0.005 0.000 2.446 52 V HA -0.169 3.985 4.120 0.057 0.000 0.244 52 V C 2.443 178.529 176.094 -0.014 0.000 1.039 52 V CA 1.051 63.348 62.300 -0.005 0.000 1.045 52 V CB 0.068 31.891 31.823 0.001 0.000 0.681 52 V HN 0.186 nan 8.190 nan 0.000 0.459 53 V N 0.673 120.579 119.914 -0.014 0.000 2.250 53 V HA -0.342 3.812 4.120 0.057 0.000 0.250 53 V C 2.333 178.410 176.094 -0.028 0.000 1.060 53 V CA 2.513 64.799 62.300 -0.022 0.000 1.030 53 V CB -0.798 31.016 31.823 -0.015 0.000 0.643 53 V HN 0.543 nan 8.190 nan 0.000 0.445 54 D N -0.336 120.052 120.400 -0.020 0.000 2.104 54 D HA -0.189 4.485 4.640 0.057 0.000 0.194 54 D C 2.179 178.465 176.300 -0.023 0.000 0.994 54 D CA 1.649 55.638 54.000 -0.019 0.000 0.830 54 D CB -0.285 40.508 40.800 -0.012 0.000 0.959 54 D HN 0.386 nan 8.370 nan 0.000 0.452 55 K N 0.558 120.946 120.400 -0.021 0.000 2.097 55 K HA -0.050 4.304 4.320 0.057 0.000 0.205 55 K C 1.870 178.448 176.600 -0.037 0.000 1.050 55 K CA 0.582 56.856 56.287 -0.022 0.000 0.938 55 K CB -0.246 32.246 32.500 -0.013 0.000 0.718 55 K HN -0.059 nan 8.250 nan 0.000 0.442 56 V N 0.795 120.678 119.914 -0.051 0.000 2.307 56 V HA -0.232 3.922 4.120 0.057 0.000 0.245 56 V C 2.345 178.365 176.094 -0.124 0.000 1.045 56 V CA 2.015 64.259 62.300 -0.093 0.000 1.024 56 V CB -0.452 31.307 31.823 -0.108 0.000 0.651 56 V HN 0.454 nan 8.190 nan 0.000 0.449 57 M N 0.365 119.908 119.600 -0.095 0.000 2.117 57 M HA -0.185 4.329 4.480 0.057 0.000 0.262 57 M C 2.057 178.323 176.300 -0.057 0.000 1.065 57 M CA 2.039 57.290 55.300 -0.081 0.000 1.114 57 M CB -0.669 31.901 32.600 -0.050 0.000 1.361 57 M HN 0.430 nan 8.290 nan 0.000 0.408 58 E N -1.256 118.919 120.200 -0.042 0.000 2.118 58 E HA -0.199 4.185 4.350 0.057 0.000 0.195 58 E C 1.475 178.058 176.600 -0.029 0.000 0.992 58 E CA 1.872 58.256 56.400 -0.027 0.000 0.804 58 E CB -0.091 29.598 29.700 -0.019 0.000 0.741 58 E HN 0.594 nan 8.360 nan 0.000 0.458 59 T N 1.158 115.688 114.554 -0.041 0.000 2.812 59 T HA -0.049 4.335 4.350 0.057 0.000 0.264 59 T C 1.807 176.481 174.700 -0.043 0.000 1.042 59 T CA 0.868 62.946 62.100 -0.036 0.000 1.140 59 T CB -0.036 68.809 68.868 -0.038 0.000 0.870 59 T HN 0.172 nan 8.240 nan 0.000 0.445 60 L N 0.676 121.851 121.223 -0.080 0.000 2.341 60 L HA 0.114 4.488 4.340 0.057 0.000 0.214 60 L C 1.007 177.860 176.870 -0.029 0.000 1.115 60 L CA 0.473 55.265 54.840 -0.079 0.000 0.820 60 L CB -0.238 41.713 42.059 -0.179 0.000 0.944 60 L HN 0.135 nan 8.230 nan 0.000 0.452 61 D N -0.149 120.238 120.400 -0.023 0.000 2.551 61 D HA 0.045 4.719 4.640 0.057 0.000 0.223 61 D C 1.158 177.460 176.300 0.003 0.000 1.144 61 D CA 0.124 54.123 54.000 -0.002 0.000 1.025 61 D CB 0.728 41.525 40.800 -0.004 0.000 1.085 61 D HN -0.078 nan 8.370 nan 0.000 0.506 62 S N 1.737 117.441 115.700 0.007 0.000 2.383 62 S HA -0.167 4.337 4.470 0.057 0.000 0.227 62 S C 1.287 175.893 174.600 0.010 0.000 1.026 62 S CA 1.198 59.402 58.200 0.007 0.000 0.981 62 S CB -0.012 63.192 63.200 0.007 0.000 0.818 62 S HN 0.678 nan 8.310 nan 0.000 0.472 63 D N -0.100 120.309 120.400 0.016 0.000 2.339 63 D HA 0.230 4.904 4.640 0.057 0.000 0.217 63 D C 1.167 177.477 176.300 0.017 0.000 1.050 63 D CA 0.695 54.705 54.000 0.017 0.000 0.856 63 D CB -0.563 40.251 40.800 0.023 0.000 0.922 63 D HN 0.360 nan 8.370 nan 0.000 0.518 64 G N 1.700 110.509 108.800 0.015 0.000 2.136 64 G HA2 -0.291 3.703 3.960 0.057 0.000 0.242 64 G HA3 -0.291 3.703 3.960 0.057 0.000 0.242 64 G C 0.458 175.367 174.900 0.015 0.000 0.989 64 G CA 0.441 45.549 45.100 0.012 0.000 0.682 64 G HN 0.542 nan 8.290 nan 0.000 0.522 65 D N -0.331 120.082 120.400 0.022 0.000 2.328 65 D HA 0.366 5.040 4.640 0.057 0.000 0.226 65 D C 1.841 178.155 176.300 0.023 0.000 1.066 65 D CA 0.571 54.586 54.000 0.024 0.000 0.861 65 D CB -0.546 40.274 40.800 0.033 0.000 0.912 65 D HN 1.545 nan 8.370 nan 0.000 0.521 66 G N -0.337 108.473 108.800 0.018 0.000 2.205 66 G HA2 -0.279 3.715 3.960 0.057 0.000 0.261 66 G HA3 -0.279 3.715 3.960 0.057 0.000 0.261 66 G C 0.088 174.998 174.900 0.017 0.000 0.980 66 G CA 0.375 45.483 45.100 0.013 0.000 0.632 66 G HN 0.503 nan 8.290 nan 0.000 0.533 67 E N -1.343 118.875 120.200 0.031 0.000 2.410 67 E HA 0.539 4.923 4.350 0.057 0.000 0.269 67 E C -0.764 175.875 176.600 0.065 0.000 0.937 67 E CA -0.635 55.791 56.400 0.043 0.000 0.793 67 E CB 2.136 31.868 29.700 0.053 0.000 1.314 67 E HN 0.272 nan 8.360 nan 0.000 0.447 68 C N 2.914 122.269 119.300 0.093 0.000 2.223 68 C HA 0.284 4.778 4.460 0.057 0.000 0.324 68 C C -0.197 174.957 174.990 0.272 0.000 1.196 68 C CA -0.555 58.552 59.018 0.150 0.000 1.628 68 C CB -1.610 26.220 27.740 0.150 0.000 2.229 68 C HN 0.692 nan 8.230 nan 0.000 0.486 69 D N 2.982 123.520 120.400 0.231 0.000 2.447 69 D HA 0.080 4.754 4.640 0.057 0.000 0.265 69 D C 0.813 177.197 176.300 0.140 0.000 1.250 69 D CA -0.732 53.441 54.000 0.288 0.000 1.046 69 D CB 0.116 41.033 40.800 0.194 0.000 1.095 69 D HN 0.387 nan 8.370 nan 0.000 0.555 70 F N -0.073 119.735 119.950 -0.236 0.000 2.134 70 F HA -0.151 4.399 4.527 0.039 0.000 0.299 70 F C 2.240 177.911 175.800 -0.215 0.000 1.097 70 F CA 1.461 59.073 58.000 -0.647 0.000 1.264 70 F CB -0.176 38.465 39.000 -0.600 0.000 1.001 70 F HN 0.133 nan 8.300 nan 0.000 0.479 71 Q N 0.569 120.298 119.800 -0.117 0.000 2.124 71 Q HA -0.203 4.171 4.340 0.057 0.000 0.202 71 Q C 2.139 178.054 176.000 -0.141 0.000 0.977 71 Q CA 1.917 57.636 55.803 -0.140 0.000 0.850 71 Q CB -0.552 28.175 28.738 -0.017 0.000 0.901 71 Q HN 0.587 nan 8.270 nan 0.000 0.429 72 E N -0.357 119.811 120.200 -0.052 0.000 2.106 72 E HA -0.133 4.251 4.350 0.057 0.000 0.192 72 E C 1.698 178.323 176.600 0.042 0.000 0.984 72 E CA 0.565 56.968 56.400 0.005 0.000 0.806 72 E CB -0.214 29.518 29.700 0.053 0.000 0.750 72 E HN 0.214 nan 8.360 nan 0.000 0.458 73 F N 1.324 121.197 119.950 -0.127 0.000 2.126 73 F HA -0.227 4.325 4.527 0.041 0.000 0.299 73 F C 2.089 177.801 175.800 -0.145 0.000 1.096 73 F CA 1.248 59.217 58.000 -0.053 0.000 1.255 73 F CB -0.029 38.908 39.000 -0.105 0.000 0.997 73 F HN -0.037 nan 8.300 nan 0.000 0.479 74 M N 0.440 119.751 119.600 -0.482 0.000 2.149 74 M HA -0.140 4.374 4.480 0.057 0.000 0.261 74 M C 2.504 178.620 176.300 -0.306 0.000 1.064 74 M CA 1.645 56.642 55.300 -0.504 0.000 1.102 74 M CB -1.991 30.320 32.600 -0.482 0.000 1.369 74 M HN 0.315 nan 8.290 nan 0.000 0.408 75 A N -0.656 122.056 122.820 -0.180 0.000 1.930 75 A HA -0.180 4.174 4.320 0.057 0.000 0.217 75 A C 2.066 179.628 177.584 -0.037 0.000 1.175 75 A CA 1.144 53.127 52.037 -0.090 0.000 0.627 75 A CB -0.956 18.020 19.000 -0.039 0.000 0.815 75 A HN 0.419 nan 8.150 nan 0.000 0.443 76 F N 1.031 120.853 119.950 -0.214 0.000 2.102 76 F HA -0.146 4.426 4.527 0.075 0.000 0.298 76 F C 2.250 177.896 175.800 -0.258 0.000 1.105 76 F CA 1.704 59.586 58.000 -0.197 0.000 1.239 76 F CB -0.728 38.175 39.000 -0.162 0.000 0.991 76 F HN 0.027 nan 8.300 nan 0.000 0.474 77 V N 0.888 120.459 119.914 -0.571 0.000 2.282 77 V HA -0.352 3.802 4.120 0.057 0.000 0.249 77 V C 2.832 178.715 176.094 -0.351 0.000 1.057 77 V CA 2.075 64.024 62.300 -0.585 0.000 1.032 77 V CB -1.767 29.694 31.823 -0.603 0.000 0.645 77 V HN 0.492 nan 8.190 nan 0.000 0.447 78 A N -0.882 121.787 122.820 -0.252 0.000 1.940 78 A HA -0.270 4.084 4.320 0.057 0.000 0.219 78 A C 2.231 179.732 177.584 -0.138 0.000 1.176 78 A CA 2.380 54.317 52.037 -0.167 0.000 0.631 78 A CB -0.507 18.417 19.000 -0.126 0.000 0.814 78 A HN 0.531 nan 8.150 nan 0.000 0.446 79 M N -0.952 118.573 119.600 -0.125 0.000 2.132 79 M HA -0.076 4.438 4.480 0.057 0.000 0.263 79 M C 2.049 178.277 176.300 -0.121 0.000 1.065 79 M CA 1.540 56.795 55.300 -0.076 0.000 1.122 79 M CB -0.434 32.170 32.600 0.006 0.000 1.365 79 M HN 0.402 nan 8.290 nan 0.000 0.411 80 I N -0.564 119.870 120.570 -0.227 0.000 2.252 80 I HA -0.232 3.972 4.170 0.057 0.000 0.245 80 I C 2.258 178.221 176.117 -0.257 0.000 1.102 80 I CA 1.240 62.383 61.300 -0.263 0.000 1.385 80 I CB -0.604 37.177 38.000 -0.365 0.000 1.064 80 I HN 0.291 nan 8.210 nan 0.000 0.414 81 T N -0.060 114.364 114.554 -0.216 0.000 2.746 81 T HA -0.166 4.218 4.350 0.057 0.000 0.267 81 T C 1.897 176.554 174.700 -0.073 0.000 1.039 81 T CA 2.048 64.053 62.100 -0.158 0.000 1.142 81 T CB -0.469 68.318 68.868 -0.135 0.000 0.866 81 T HN 0.365 nan 8.240 nan 0.000 0.444 82 T N 2.014 116.534 114.554 -0.058 0.000 2.777 82 T HA 0.033 4.417 4.350 0.057 0.000 0.266 82 T C 2.467 177.200 174.700 0.055 0.000 1.040 82 T CA 1.064 63.179 62.100 0.025 0.000 1.141 82 T CB -0.564 68.306 68.868 0.003 0.000 0.868 82 T HN 0.441 nan 8.240 nan 0.000 0.444 83 A N 0.556 123.368 122.820 -0.014 0.000 1.877 83 A HA -0.147 4.207 4.320 0.057 0.000 0.216 83 A C 2.725 180.317 177.584 0.013 0.000 1.186 83 A CA 1.657 53.691 52.037 -0.006 0.000 0.620 83 A CB -1.434 17.539 19.000 -0.046 0.000 0.822 83 A HN 0.626 nan 8.150 nan 0.000 0.443 84 C N -0.942 118.304 119.300 -0.090 0.000 2.446 84 C HA -0.129 4.365 4.460 0.057 0.000 0.277 84 C C 2.642 177.746 174.990 0.191 0.000 1.275 84 C CA 1.372 60.355 59.018 -0.058 0.000 1.727 84 C CB -1.436 26.046 27.740 -0.430 0.000 2.010 84 C HN 0.759 nan 8.230 nan 0.000 0.486 85 H N 0.849 119.939 119.070 0.033 0.000 2.390 85 H HA -0.143 4.448 4.556 0.058 0.000 0.298 85 H C 1.911 177.323 175.328 0.139 0.000 1.106 85 H CA 2.057 58.148 56.048 0.071 0.000 1.297 85 H CB -0.138 29.629 29.762 0.008 0.000 1.375 85 H HN 0.804 nan 8.280 nan 0.000 0.509 86 E N -0.874 119.320 120.200 -0.010 0.000 2.498 86 E HA -0.040 4.344 4.350 0.057 0.000 0.203 86 E C 1.686 178.261 176.600 -0.041 0.000 1.013 86 E CA -0.376 55.956 56.400 -0.113 0.000 0.927 86 E CB -0.573 29.087 29.700 -0.067 0.000 1.012 86 E HN 0.327 nan 8.360 nan 0.000 0.482 87 F N 1.337 121.230 119.950 -0.094 0.000 2.202 87 F HA 0.028 4.590 4.527 0.058 0.000 0.301 87 F C 0.226 175.734 175.800 -0.487 0.000 1.082 87 F CA 1.051 58.886 58.000 -0.275 0.000 1.313 87 F CB 0.189 39.007 39.000 -0.304 0.000 1.024 87 F HN -0.137 nan 8.300 nan 0.000 0.495 88 F N 0.000 119.961 119.950 0.018 0.000 2.286 88 F HA 0.000 4.566 4.527 0.065 0.000 0.279 88 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 88 F CB 0.000 39.036 39.000 0.059 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574