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 3ko7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 R N 0.554 121.041 120.500 -0.021 0.000 2.574 2 R HA 0.908 5.248 4.340 0.001 0.000 0.288 2 R C -1.814 174.436 176.300 -0.083 0.000 1.004 2 R CA -0.851 55.140 56.100 -0.180 0.000 0.895 2 R CB 2.381 32.460 30.300 -0.368 0.000 1.191 2 R HN 1.149 nan 8.270 nan 0.000 0.444 3 V N 3.612 123.460 119.914 -0.111 0.000 2.841 3 V HA 0.479 4.600 4.120 0.001 0.000 0.310 3 V C -1.220 174.926 176.094 0.087 0.000 1.090 3 V CA -0.665 61.648 62.300 0.021 0.000 0.930 3 V CB 2.444 34.290 31.823 0.037 0.000 1.014 3 V HN 0.470 nan 8.190 nan 0.000 0.425 4 V N 7.832 127.867 119.914 0.202 0.000 2.334 4 V HA 0.504 4.625 4.120 0.001 0.000 0.281 4 V C -0.051 176.167 176.094 0.207 0.000 1.016 4 V CA -0.316 62.136 62.300 0.253 0.000 0.832 4 V CB 1.343 33.346 31.823 0.300 0.000 0.999 4 V HN 0.683 nan 8.190 nan 0.000 0.439 5 I N 5.311 125.956 120.570 0.126 0.000 2.315 5 I HA 0.397 4.567 4.170 0.001 0.000 0.291 5 I C 0.130 176.285 176.117 0.064 0.000 1.006 5 I CA -0.039 61.301 61.300 0.068 0.000 1.265 5 I CB 1.084 39.110 38.000 0.043 0.000 1.387 5 I HN 0.562 nan 8.210 nan 0.000 0.475 6 Q N 6.061 125.888 119.800 0.044 0.000 2.340 6 Q HA 0.480 4.820 4.340 0.001 0.000 0.268 6 Q C -0.618 175.374 176.000 -0.014 0.000 1.031 6 Q CA -0.962 54.863 55.803 0.037 0.000 0.804 6 Q CB 2.995 31.797 28.738 0.105 0.000 1.286 6 Q HN 0.495 nan 8.270 nan 0.000 0.448 7 R N 1.476 121.939 120.500 -0.061 0.000 2.438 7 R HA 0.415 4.755 4.340 0.001 0.000 0.287 7 R C -0.581 175.701 176.300 -0.030 0.000 1.077 7 R CA -0.197 55.832 56.100 -0.119 0.000 1.034 7 R CB 0.665 30.779 30.300 -0.310 0.000 0.993 7 R HN 0.508 nan 8.270 nan 0.000 0.459 8 V N 1.020 120.957 119.914 0.037 0.000 2.925 8 V HA 0.398 4.518 4.120 0.001 0.000 0.311 8 V C 0.190 176.301 176.094 0.030 0.000 1.104 8 V CA -0.927 61.391 62.300 0.029 0.000 0.954 8 V CB 2.379 34.207 31.823 0.009 0.000 1.022 8 V HN 0.773 nan 8.190 nan 0.000 0.427 9 K N 2.033 122.434 120.400 0.000 0.000 2.305 9 K HA 0.421 4.741 4.320 0.001 0.000 0.199 9 K C 0.716 177.281 176.600 -0.058 0.000 1.047 9 K CA 1.154 57.421 56.287 -0.032 0.000 0.976 9 K CB 0.628 33.120 32.500 -0.014 0.000 0.765 9 K HN 1.165 nan 8.250 nan 0.000 0.474 10 G N -0.342 108.436 108.800 -0.037 0.000 2.451 10 G HA2 0.555 4.516 3.960 0.001 0.000 0.292 10 G HA3 0.555 4.516 3.960 0.001 0.000 0.292 10 G C -1.922 172.963 174.900 -0.025 0.000 1.427 10 G CA -0.255 44.821 45.100 -0.039 0.000 0.792 10 G HN 0.110 nan 8.290 nan 0.000 0.498 11 A N -0.120 122.684 122.820 -0.027 0.000 2.512 11 A HA 0.687 5.007 4.320 0.001 0.000 0.294 11 A C -1.198 176.374 177.584 -0.021 0.000 1.054 11 A CA -0.462 51.561 52.037 -0.022 0.000 0.756 11 A CB 0.790 19.769 19.000 -0.035 0.000 1.293 11 A HN 1.016 nan 8.150 nan 0.000 0.395 12 I N 2.930 123.492 120.570 -0.013 0.000 2.382 12 I HA 0.412 4.583 4.170 0.001 0.000 0.285 12 I C -0.405 175.705 176.117 -0.011 0.000 1.007 12 I CA -0.392 60.901 61.300 -0.011 0.000 1.142 12 I CB 1.559 39.556 38.000 -0.006 0.000 1.289 12 I HN 0.641 nan 8.210 nan 0.000 0.453 13 L N 5.712 126.927 121.223 -0.014 0.000 2.289 13 L HA 0.592 4.933 4.340 0.001 0.000 0.285 13 L C -0.250 176.613 176.870 -0.012 0.000 1.049 13 L CA 0.294 55.124 54.840 -0.017 0.000 0.804 13 L CB 1.270 43.318 42.059 -0.019 0.000 1.195 13 L HN 0.602 nan 8.230 nan 0.000 0.428 14 S N 2.938 118.626 115.700 -0.020 0.000 2.599 14 S HA 0.785 5.256 4.470 0.001 0.000 0.294 14 S C -0.980 173.614 174.600 -0.010 0.000 1.094 14 S CA -0.582 57.616 58.200 -0.003 0.000 0.931 14 S CB 2.193 65.400 63.200 0.011 0.000 1.093 14 S HN 0.559 nan 8.310 nan 0.000 0.488 15 V N -0.129 119.801 119.914 0.027 0.000 3.102 15 V HA 0.690 4.811 4.120 0.001 0.000 0.312 15 V C -0.170 175.986 176.094 0.103 0.000 1.135 15 V CA -1.224 61.112 62.300 0.061 0.000 1.022 15 V CB 1.489 33.345 31.823 0.056 0.000 1.056 15 V HN 0.805 nan 8.190 nan 0.000 0.436 28 E N 1.376 121.599 120.200 0.040 0.000 2.199 28 E HA 0.669 5.020 4.350 0.001 0.000 0.269 28 E C -1.064 175.550 176.600 0.024 0.000 0.899 28 E CA -0.836 55.582 56.400 0.029 0.000 0.772 28 E CB 2.469 32.186 29.700 0.028 0.000 1.155 28 E HN 0.455 nan 8.360 nan 0.000 0.408 29 I N 4.292 124.872 120.570 0.018 0.000 2.581 29 I HA -0.023 4.147 4.170 0.001 0.000 0.285 29 I C 0.786 176.911 176.117 0.013 0.000 1.129 29 I CA 0.258 61.566 61.300 0.012 0.000 1.397 29 I CB 0.151 38.156 38.000 0.009 0.000 1.399 29 I HN 0.681 nan 8.210 nan 0.000 0.537 30 I N 1.475 122.053 120.570 0.013 0.000 4.032 30 I HA 0.328 4.498 4.170 0.001 0.000 0.313 30 I C 0.679 176.804 176.117 0.013 0.000 1.272 30 I CA 0.304 61.614 61.300 0.017 0.000 1.307 30 I CB 0.406 38.422 38.000 0.026 0.000 1.155 30 I HN 0.335 nan 8.210 nan 0.000 0.431 31 S N -0.182 115.522 115.700 0.006 0.000 2.627 31 S HA 0.730 5.201 4.470 0.001 0.000 0.283 31 S C -1.173 173.421 174.600 -0.009 0.000 1.127 31 S CA -0.500 57.699 58.200 -0.001 0.000 0.863 31 S CB 2.165 65.364 63.200 -0.001 0.000 1.121 31 S HN 0.421 nan 8.310 nan 0.000 0.479 32 E N 0.683 120.873 120.200 -0.015 0.000 2.431 32 E HA 0.511 4.862 4.350 0.001 0.000 0.287 32 E C -1.845 174.740 176.600 -0.025 0.000 1.032 32 E CA -0.491 55.897 56.400 -0.019 0.000 0.839 32 E CB 1.090 30.781 29.700 -0.014 0.000 1.218 32 E HN 0.660 nan 8.360 nan 0.000 0.424 33 I N -0.185 120.367 120.570 -0.031 0.000 2.994 33 I HA 0.624 4.794 4.170 0.001 0.000 0.306 33 I C -0.234 175.856 176.117 -0.045 0.000 1.195 33 I CA -1.015 60.264 61.300 -0.036 0.000 1.001 33 I CB 1.894 39.871 38.000 -0.038 0.000 1.244 33 I HN 0.261 nan 8.210 nan 0.000 0.437 34 K N 1.972 122.337 120.400 -0.058 0.000 3.290 34 K HA 0.327 4.648 4.320 0.001 0.000 0.271 34 K C 0.035 176.542 176.600 -0.156 0.000 1.071 34 K CA -0.420 55.812 56.287 -0.090 0.000 1.609 34 K CB -0.185 32.263 32.500 -0.087 0.000 2.191 34 K HN 0.661 nan 8.250 nan 0.000 0.698 35 N N 0.672 119.181 118.700 -0.317 0.000 2.454 35 N HA 0.117 4.857 4.740 0.001 0.000 0.254 35 N C 0.536 175.758 175.510 -0.481 0.000 1.228 35 N CA 0.907 53.617 53.050 -0.568 0.000 0.900 35 N CB 0.779 38.487 38.487 -1.300 0.000 1.089 35 N HN 0.637 nan 8.380 nan 0.000 0.449 36 G N 0.793 109.533 108.800 -0.101 0.000 2.553 36 G HA2 0.157 4.117 3.960 0.001 0.000 0.106 36 G HA3 0.157 4.117 3.960 0.001 0.000 0.106 36 G C -1.787 173.333 174.900 0.366 0.000 1.126 36 G CA -0.697 44.537 45.100 0.223 0.000 1.075 36 G HN 0.387 nan 8.290 nan 0.000 0.472 37 L N 0.746 122.096 121.223 0.210 0.000 2.436 37 L HA 0.650 4.990 4.340 0.001 0.000 0.268 37 L C -0.716 176.138 176.870 -0.026 0.000 0.974 37 L CA -0.702 54.204 54.840 0.110 0.000 0.826 37 L CB 2.367 44.512 42.059 0.143 0.000 1.291 37 L HN 0.600 nan 8.230 nan 0.000 0.406 38 I N 2.379 122.892 120.570 -0.096 0.000 2.342 38 I HA 0.360 4.531 4.170 0.001 0.000 0.291 38 I C -0.807 175.102 176.117 -0.347 0.000 1.010 38 I CA -0.040 61.099 61.300 -0.269 0.000 1.308 38 I CB 0.676 38.477 38.000 -0.331 0.000 1.400 38 I HN 0.646 nan 8.210 nan 0.000 0.488 39 C N 7.414 126.472 119.300 -0.403 0.000 2.356 39 C HA 0.417 4.877 4.460 0.001 0.000 0.324 39 C C -0.435 174.360 174.990 -0.324 0.000 1.167 39 C CA -0.862 58.002 59.018 -0.256 0.000 1.420 39 C CB -0.356 27.343 27.740 -0.069 0.000 2.036 39 C HN 0.522 nan 8.230 nan 0.000 0.435 40 F N 3.151 123.115 119.950 0.024 0.000 2.438 40 F HA 0.376 4.903 4.527 0.001 0.000 0.360 40 F C 0.487 176.306 175.800 0.031 0.000 1.118 40 F CA -0.237 57.767 58.000 0.008 0.000 1.164 40 F CB 0.328 39.307 39.000 -0.034 0.000 1.131 40 F HN 0.412 nan 8.300 nan 0.000 0.527 41 L N 3.525 124.868 121.223 0.200 0.000 2.280 41 L HA 0.624 4.964 4.340 0.001 0.000 0.287 41 L C 0.222 177.201 176.870 0.182 0.000 1.023 41 L CA -0.443 54.511 54.840 0.190 0.000 0.819 41 L CB 1.040 43.258 42.059 0.265 0.000 1.212 41 L HN 0.731 nan 8.230 nan 0.000 0.420 42 G N 5.849 114.742 108.800 0.156 0.000 2.384 42 G HA2 0.546 4.507 3.960 0.001 0.000 0.316 42 G HA3 0.546 4.507 3.960 0.001 0.000 0.316 42 G C -0.676 174.527 174.900 0.505 0.000 1.160 42 G CA -0.440 44.824 45.100 0.274 0.000 0.936 42 G HN 0.553 nan 8.290 nan 0.000 0.455 43 I N 3.460 124.266 120.570 0.393 0.000 2.297 43 I HA 0.167 4.338 4.170 0.001 0.000 0.291 43 I C 0.712 176.780 176.117 -0.082 0.000 1.033 43 I CA -0.875 60.492 61.300 0.112 0.000 1.253 43 I CB 0.714 38.653 38.000 -0.103 0.000 1.396 43 I HN 0.466 nan 8.210 nan 0.000 0.476 44 H N 7.346 126.184 119.070 -0.387 0.000 2.757 44 H HA 0.045 4.601 4.556 0.001 0.000 0.370 44 H C 0.873 176.033 175.328 -0.280 0.000 1.172 44 H CA 0.518 56.106 56.048 -0.766 0.000 1.426 44 H CB 1.267 30.820 29.762 -0.349 0.000 1.438 44 H HN 0.691 nan 8.280 nan 0.000 0.612 45 K N 2.239 122.492 120.400 -0.246 0.000 2.288 45 K HA -0.054 4.267 4.320 0.001 0.000 0.201 45 K C 0.392 177.120 176.600 0.212 0.000 1.048 45 K CA 1.048 57.336 56.287 0.001 0.000 0.956 45 K CB 0.316 32.761 32.500 -0.092 0.000 0.746 45 K HN 0.332 nan 8.250 nan 0.000 0.461 46 N N 1.605 120.575 118.700 0.450 0.000 2.322 46 N HA 0.016 4.757 4.740 0.001 0.000 0.194 46 N C -0.785 174.862 175.510 0.228 0.000 1.126 46 N CA 0.187 53.389 53.050 0.252 0.000 0.845 46 N CB 0.100 38.645 38.487 0.097 0.000 0.976 46 N HN 0.204 nan 8.380 nan 0.000 0.475 47 D N 1.124 121.708 120.400 0.307 0.000 2.401 47 D HA 0.007 4.648 4.640 0.001 0.000 0.254 47 D C 1.078 177.643 176.300 0.440 0.000 1.192 47 D CA 0.285 54.476 54.000 0.318 0.000 0.885 47 D CB 0.931 41.812 40.800 0.134 0.000 1.147 47 D HN 0.242 nan 8.370 nan 0.000 0.478 48 T N -0.464 114.297 114.554 0.344 0.000 2.753 48 T HA 0.019 4.369 4.350 0.001 0.000 0.309 48 T C 1.218 176.206 174.700 0.480 0.000 1.043 48 T CA -0.701 61.597 62.100 0.331 0.000 0.964 48 T CB 0.760 69.754 68.868 0.209 0.000 1.206 48 T HN 0.571 nan 8.240 nan 0.000 0.528 49 W N 0.093 121.489 121.300 0.160 0.000 2.737 49 W HA 0.036 4.696 4.660 0.001 0.000 0.262 49 W C 1.458 178.064 176.519 0.146 0.000 1.282 49 W CA 0.373 57.802 57.345 0.140 0.000 1.386 49 W CB 0.084 29.547 29.460 0.005 0.000 1.099 49 W HN 0.686 nan 8.180 nan 0.000 0.621 50 E N 0.759 121.054 120.200 0.158 0.000 2.150 50 E HA -0.172 4.179 4.350 0.001 0.000 0.193 50 E C 1.559 178.171 176.600 0.019 0.000 0.985 50 E CA 1.212 57.644 56.400 0.054 0.000 0.814 50 E CB -0.500 29.259 29.700 0.098 0.000 0.752 50 E HN 0.405 nan 8.360 nan 0.000 0.466 51 D N 0.851 121.282 120.400 0.052 0.000 2.084 51 D HA -0.135 4.506 4.640 0.001 0.000 0.194 51 D C 1.829 178.103 176.300 -0.044 0.000 0.990 51 D CA 1.552 55.555 54.000 0.005 0.000 0.826 51 D CB -0.044 40.779 40.800 0.038 0.000 0.971 51 D HN 0.140 nan 8.370 nan 0.000 0.453 52 A N 0.711 123.480 122.820 -0.085 0.000 2.019 52 A HA -0.126 4.194 4.320 0.001 0.000 0.219 52 A C 2.130 179.443 177.584 -0.451 0.000 1.164 52 A CA 0.793 52.683 52.037 -0.245 0.000 0.644 52 A CB -0.377 18.500 19.000 -0.204 0.000 0.805 52 A HN 0.105 nan 8.150 nan 0.000 0.449 53 L N -2.092 118.839 121.223 -0.488 0.000 2.072 53 L HA -0.052 4.288 4.340 0.001 0.000 0.205 53 L C 2.245 178.988 176.870 -0.212 0.000 1.079 53 L CA 1.679 56.272 54.840 -0.412 0.000 0.752 53 L CB -1.296 40.578 42.059 -0.307 0.000 0.906 53 L HN 0.602 nan 8.230 nan 0.000 0.436 54 Y N -0.781 119.387 120.300 -0.221 0.000 2.224 54 Y HA -0.245 4.306 4.550 0.002 0.000 0.289 54 Y C 2.404 178.204 175.900 -0.167 0.000 1.146 54 Y CA 1.225 59.230 58.100 -0.158 0.000 1.182 54 Y CB 0.218 38.608 38.460 -0.117 0.000 0.983 54 Y HN 0.055 nan 8.280 nan 0.000 0.524 55 I N 0.313 120.903 120.570 0.033 0.000 2.133 55 I HA -0.308 3.862 4.170 0.001 0.000 0.238 55 I C 2.356 178.387 176.117 -0.143 0.000 1.074 55 I CA 1.563 62.857 61.300 -0.011 0.000 1.342 55 I CB -1.320 36.673 38.000 -0.011 0.000 1.053 55 I HN 0.286 nan 8.210 nan 0.000 0.404 56 I N 0.379 120.724 120.570 -0.376 0.000 2.185 56 I HA -0.356 3.814 4.170 0.001 0.000 0.246 56 I C 2.814 178.712 176.117 -0.365 0.000 1.088 56 I CA 1.485 62.349 61.300 -0.727 0.000 1.347 56 I CB -0.506 36.903 38.000 -0.985 0.000 1.041 56 I HN 0.225 nan 8.210 nan 0.000 0.415 57 R N 0.936 121.258 120.500 -0.296 0.000 2.081 57 R HA -0.165 4.176 4.340 0.001 0.000 0.235 57 R C 2.260 178.432 176.300 -0.213 0.000 1.131 57 R CA 1.353 57.303 56.100 -0.250 0.000 0.960 57 R CB 0.063 30.181 30.300 -0.303 0.000 0.856 57 R HN 0.181 nan 8.270 nan 0.000 0.436 58 K N -0.174 120.088 120.400 -0.229 0.000 2.137 58 K HA -0.030 4.290 4.320 0.001 0.000 0.202 58 K C 2.170 178.749 176.600 -0.036 0.000 1.052 58 K CA 0.865 57.056 56.287 -0.160 0.000 0.961 58 K CB -0.388 32.005 32.500 -0.178 0.000 0.741 58 K HN 0.275 nan 8.250 nan 0.000 0.452 59 C N 1.217 120.532 119.300 0.023 0.000 2.401 59 C HA -0.093 4.367 4.460 0.001 0.000 0.276 59 C C 2.727 177.804 174.990 0.145 0.000 1.233 59 C CA 0.755 59.858 59.018 0.142 0.000 1.753 59 C CB -0.919 27.026 27.740 0.341 0.000 2.029 59 C HN 0.357 nan 8.230 nan 0.000 0.478 60 L N -0.022 121.254 121.223 0.089 0.000 2.270 60 L HA 0.010 4.351 4.340 0.001 0.000 0.210 60 L C 1.785 178.632 176.870 -0.038 0.000 1.104 60 L CA 1.319 56.175 54.840 0.026 0.000 0.804 60 L CB -0.406 41.653 42.059 -0.001 0.000 0.937 60 L HN 0.442 nan 8.230 nan 0.000 0.450 61 N N -1.271 117.409 118.700 -0.034 0.000 2.294 61 N HA 0.169 4.910 4.740 0.001 0.000 0.186 61 N C 0.124 175.637 175.510 0.004 0.000 1.107 61 N CA -0.248 52.779 53.050 -0.038 0.000 0.884 61 N CB 0.551 38.994 38.487 -0.075 0.000 1.030 61 N HN 0.047 nan 8.380 nan 0.000 0.482 62 L N 2.096 123.331 121.223 0.020 0.000 2.540 62 L HA 0.044 4.385 4.340 0.001 0.000 0.276 62 L C 0.225 177.171 176.870 0.128 0.000 1.212 62 L CA 0.421 55.288 54.840 0.045 0.000 0.893 62 L CB 0.395 42.469 42.059 0.026 0.000 1.138 62 L HN 0.086 nan 8.230 nan 0.000 0.491 63 R N 5.584 126.170 120.500 0.143 0.000 2.593 63 R HA 0.202 4.543 4.340 0.001 0.000 0.282 63 R C 0.358 176.870 176.300 0.352 0.000 1.300 63 R CA -0.127 56.113 56.100 0.233 0.000 1.221 63 R CB 0.219 30.633 30.300 0.190 0.000 1.157 63 R HN 0.640 nan 8.270 nan 0.000 0.555 64 L N 0.581 121.992 121.223 0.313 0.000 2.693 64 L HA 0.284 4.624 4.340 0.001 0.000 0.235 64 L C 0.268 176.990 176.870 -0.246 0.000 1.127 64 L CA -0.121 54.788 54.840 0.115 0.000 0.914 64 L CB 0.231 42.148 42.059 -0.236 0.000 1.193 64 L HN 0.426 nan 8.230 nan 0.000 0.502 65 W N 0.638 121.962 121.300 0.039 0.000 2.627 65 W HA 0.338 4.998 4.660 0.001 0.000 0.339 65 W C -0.232 176.205 176.519 -0.137 0.000 1.058 65 W CA -0.868 56.438 57.345 -0.066 0.000 1.223 65 W CB 1.322 30.787 29.460 0.009 0.000 1.389 65 W HN -0.095 nan 8.180 nan 0.000 0.541 66 N N 2.008 120.710 118.700 0.004 0.000 2.467 66 N HA 0.104 4.845 4.740 0.001 0.000 0.262 66 N C -0.638 174.886 175.510 0.023 0.000 1.234 66 N CA -0.005 53.006 53.050 -0.064 0.000 0.952 66 N CB 0.516 38.914 38.487 -0.149 0.000 1.158 66 N HN 0.274 nan 8.380 nan 0.000 0.463 67 N N 0.420 119.119 118.700 -0.002 0.000 2.533 67 N HA 0.115 4.855 4.740 0.001 0.000 0.289 67 N C -1.813 173.692 175.510 -0.008 0.000 1.103 67 N CA -0.451 52.599 53.050 0.001 0.000 0.877 67 N CB 0.537 39.026 38.487 0.003 0.000 1.419 67 N HN 0.282 nan 8.380 nan 0.000 0.517 68 D N 3.046 123.441 120.400 -0.009 0.000 8.267 68 D HA -0.250 4.391 4.640 0.001 0.000 0.138 68 D C 0.466 176.760 176.300 -0.009 0.000 1.262 68 D CA 1.386 55.380 54.000 -0.010 0.000 0.885 68 D CB -0.356 40.439 40.800 -0.009 0.000 1.723 68 D HN 0.898 nan 8.370 nan 0.000 0.984 69 N N -0.166 118.526 118.700 -0.013 0.000 2.980 69 N HA -0.227 4.513 4.740 0.001 0.000 0.213 69 N C -0.642 174.863 175.510 -0.007 0.000 0.892 69 N CA 0.806 53.850 53.050 -0.009 0.000 1.025 69 N CB -0.256 38.229 38.487 -0.004 0.000 1.030 69 N HN 0.306 nan 8.380 nan 0.000 0.585 70 K N 1.386 121.781 120.400 -0.009 0.000 2.292 70 K HA 0.342 4.662 4.320 0.001 0.000 0.257 70 K C -0.239 176.347 176.600 -0.024 0.000 0.940 70 K CA -0.409 55.879 56.287 0.001 0.000 0.811 70 K CB 1.830 34.340 32.500 0.016 0.000 1.120 70 K HN 0.136 nan 8.250 nan 0.000 0.428 71 T N -1.385 113.157 114.554 -0.020 0.000 2.928 71 T HA 0.306 4.657 4.350 0.001 0.000 0.284 71 T C -0.300 174.402 174.700 0.005 0.000 1.008 71 T CA -0.706 61.309 62.100 -0.140 0.000 1.057 71 T CB 0.156 68.923 68.868 -0.169 0.000 1.018 71 T HN 0.766 nan 8.240 nan 0.000 0.493 72 W N 0.977 122.296 121.300 0.031 0.000 6.199 72 W HA -0.143 4.518 4.660 0.002 0.000 0.416 72 W C 0.350 176.894 176.519 0.043 0.000 1.636 72 W CA 0.665 58.026 57.345 0.026 0.000 1.040 72 W CB -1.669 27.793 29.460 0.003 0.000 2.854 72 W HN 0.947 nan 8.180 nan 0.000 1.467 73 D N -0.212 120.300 120.400 0.186 0.000 2.626 73 D HA 0.037 4.678 4.640 0.001 0.000 0.274 73 D C 0.909 177.281 176.300 0.120 0.000 1.045 73 D CA 0.934 55.011 54.000 0.128 0.000 0.925 73 D CB 0.428 41.270 40.800 0.071 0.000 1.260 73 D HN -0.210 nan 8.370 nan 0.000 0.490 74 K N 1.264 121.757 120.400 0.155 0.000 2.123 74 K HA 0.380 4.701 4.320 0.001 0.000 0.259 74 K C -0.079 176.664 176.600 0.239 0.000 0.960 74 K CA -0.614 55.744 56.287 0.119 0.000 0.872 74 K CB 1.571 34.083 32.500 0.019 0.000 1.079 74 K HN 0.245 nan 8.250 nan 0.000 0.440 75 N N -1.680 117.089 118.700 0.114 0.000 2.530 75 N HA 0.163 4.904 4.740 0.001 0.000 0.283 75 N C 1.004 176.509 175.510 -0.009 0.000 1.238 75 N CA -0.769 52.385 53.050 0.173 0.000 0.971 75 N CB 0.059 38.588 38.487 0.071 0.000 1.195 75 N HN 0.084 nan 8.380 nan 0.000 0.583 76 V N -0.565 119.393 119.914 0.074 0.000 2.282 76 V HA -0.284 3.836 4.120 0.001 0.000 0.249 76 V C 2.014 177.931 176.094 -0.295 0.000 1.057 76 V CA 1.816 64.057 62.300 -0.098 0.000 1.032 76 V CB -1.123 30.750 31.823 0.083 0.000 0.645 76 V HN 0.625 nan 8.190 nan 0.000 0.447 77 K N 0.312 120.447 120.400 -0.442 0.000 1.985 77 K HA -0.197 4.124 4.320 0.001 0.000 0.210 77 K C 2.006 178.450 176.600 -0.259 0.000 1.047 77 K CA 1.808 57.767 56.287 -0.547 0.000 0.932 77 K CB -0.610 31.537 32.500 -0.589 0.000 0.716 77 K HN 0.400 nan 8.250 nan 0.000 0.439 78 D N 0.915 121.173 120.400 -0.237 0.000 2.244 78 D HA -0.196 4.445 4.640 0.001 0.000 0.197 78 D C 1.582 177.700 176.300 -0.302 0.000 1.006 78 D CA 1.349 55.224 54.000 -0.209 0.000 0.888 78 D CB -0.097 40.603 40.800 -0.167 0.000 0.912 78 D HN 0.209 nan 8.370 nan 0.000 0.452 79 L N -0.867 120.052 121.223 -0.507 0.000 2.640 79 L HA 0.155 4.496 4.340 0.001 0.000 0.230 79 L C -0.169 176.309 176.870 -0.653 0.000 1.123 79 L CA -0.101 54.251 54.840 -0.812 0.000 0.900 79 L CB -0.223 40.846 42.059 -1.651 0.000 1.146 79 L HN -0.089 nan 8.230 nan 0.000 0.484 80 N N -1.450 117.080 118.700 -0.284 0.000 2.735 80 N HA -0.230 4.511 4.740 0.001 0.000 0.248 80 N C -0.581 174.997 175.510 0.113 0.000 1.083 80 N CA 0.412 53.459 53.050 -0.005 0.000 0.703 80 N CB -1.102 37.372 38.487 -0.021 0.000 1.005 80 N HN 0.199 nan 8.380 nan 0.000 0.550 81 Y N 0.885 121.169 120.300 -0.028 0.000 2.418 81 Y HA 0.467 5.017 4.550 0.001 0.000 0.327 81 Y C 1.325 177.279 175.900 0.090 0.000 1.309 81 Y CA -1.081 56.986 58.100 -0.056 0.000 1.423 81 Y CB 0.627 38.939 38.460 -0.247 0.000 1.423 81 Y HN 0.056 nan 8.280 nan 0.000 0.532 82 E N 0.161 120.492 120.200 0.219 0.000 2.264 82 E HA 0.649 4.999 4.350 0.001 0.000 0.260 82 E C -1.628 175.044 176.600 0.121 0.000 0.961 82 E CA -0.886 55.601 56.400 0.145 0.000 0.834 82 E CB 1.688 31.414 29.700 0.044 0.000 1.230 82 E HN 0.200 nan 8.360 nan 0.000 0.412 83 L N 1.382 122.634 121.223 0.047 0.000 2.385 83 L HA 0.349 4.690 4.340 0.001 0.000 0.273 83 L C -1.344 175.446 176.870 -0.133 0.000 0.990 83 L CA -0.603 54.208 54.840 -0.049 0.000 0.821 83 L CB 1.505 43.488 42.059 -0.127 0.000 1.279 83 L HN 0.330 nan 8.230 nan 0.000 0.412 84 L N 5.102 126.238 121.223 -0.145 0.000 2.283 84 L HA 0.557 4.897 4.340 0.001 0.000 0.281 84 L C -0.741 176.001 176.870 -0.214 0.000 1.033 84 L CA -0.197 54.548 54.840 -0.157 0.000 0.848 84 L CB 0.449 42.432 42.059 -0.126 0.000 1.226 84 L HN 0.298 nan 8.230 nan 0.000 0.429 85 I N 5.868 126.314 120.570 -0.206 0.000 2.365 85 I HA 0.408 4.579 4.170 0.001 0.000 0.291 85 I C -0.145 175.997 176.117 0.043 0.000 1.004 85 I CA -0.566 60.641 61.300 -0.155 0.000 1.311 85 I CB 1.293 39.139 38.000 -0.258 0.000 1.401 85 I HN 0.199 nan 8.210 nan 0.000 0.491 86 V N 4.686 124.630 119.914 0.050 0.000 2.569 86 V HA 0.244 4.364 4.120 0.001 0.000 0.301 86 V C 0.204 176.385 176.094 0.144 0.000 1.044 86 V CA -0.623 61.725 62.300 0.080 0.000 0.874 86 V CB 2.050 33.840 31.823 -0.055 0.000 1.002 86 V HN 0.858 nan 8.190 nan 0.000 0.424 87 S N 3.927 119.638 115.700 0.019 0.000 2.528 87 S HA 0.376 4.847 4.470 0.001 0.000 0.277 87 S C -0.380 174.163 174.600 -0.095 0.000 1.297 87 S CA -0.302 57.853 58.200 -0.074 0.000 1.052 87 S CB 0.401 63.322 63.200 -0.465 0.000 0.917 87 S HN 0.686 nan 8.310 nan 0.000 0.492 88 Q N 4.151 123.938 119.800 -0.022 0.000 2.695 88 Q HA 0.164 4.504 4.340 0.001 0.000 0.246 88 Q C 0.174 176.099 176.000 -0.125 0.000 0.961 88 Q CA -0.303 55.416 55.803 -0.139 0.000 0.708 88 Q CB 0.967 29.658 28.738 -0.078 0.000 1.282 88 Q HN 0.916 nan 8.270 nan 0.000 0.482 89 F N 0.442 120.307 119.950 -0.141 0.000 2.269 89 F HA -0.129 4.398 4.527 0.001 0.000 0.301 89 F C 1.863 177.598 175.800 -0.108 0.000 1.082 89 F CA 1.369 59.324 58.000 -0.075 0.000 1.360 89 F CB -0.759 38.137 39.000 -0.174 0.000 1.041 89 F HN 0.335 nan 8.300 nan 0.000 0.512 90 T N -0.789 113.202 114.554 -0.940 0.000 2.849 90 T HA -0.166 4.184 4.350 0.001 0.000 0.270 90 T C 1.837 176.407 174.700 -0.216 0.000 1.066 90 T CA 1.426 63.087 62.100 -0.731 0.000 1.130 90 T CB -1.039 67.361 68.868 -0.781 0.000 0.864 90 T HN 0.514 nan 8.240 nan 0.000 0.481 91 L N -0.921 120.173 121.223 -0.215 0.000 2.353 91 L HA 0.094 4.435 4.340 0.001 0.000 0.220 91 L C 1.652 178.335 176.870 -0.312 0.000 1.133 91 L CA 0.996 55.692 54.840 -0.241 0.000 0.798 91 L CB -0.395 41.496 42.059 -0.280 0.000 0.922 91 L HN 0.247 nan 8.230 nan 0.000 0.445 92 F N -0.582 119.422 119.950 0.090 0.000 2.727 92 F HA 0.214 4.741 4.527 0.000 0.000 0.302 92 F C 1.801 177.722 175.800 0.202 0.000 1.097 92 F CA -0.511 57.566 58.000 0.127 0.000 1.330 92 F CB -0.345 38.708 39.000 0.087 0.000 1.084 92 F HN -0.111 nan 8.300 nan 0.000 0.578 93 G N 1.527 110.607 108.800 0.467 0.000 2.272 93 G HA2 -0.110 3.850 3.960 0.001 0.000 0.274 93 G HA3 -0.110 3.850 3.960 0.001 0.000 0.274 93 G C -0.065 174.922 174.900 0.145 0.000 1.136 93 G CA -0.221 45.144 45.100 0.441 0.000 1.098 93 G HN 0.284 nan 8.290 nan 0.000 0.425 94 N N 1.004 119.748 118.700 0.074 0.000 2.470 94 N HA 0.228 4.969 4.740 0.001 0.000 0.268 94 N C 1.263 176.772 175.510 -0.002 0.000 1.136 94 N CA 0.358 53.433 53.050 0.042 0.000 0.961 94 N CB 1.048 39.568 38.487 0.055 0.000 1.067 94 N HN 0.294 nan 8.380 nan 0.000 0.468 95 T N -0.756 113.798 114.554 0.001 0.000 3.084 95 T HA 0.213 4.563 4.350 0.001 0.000 0.270 95 T C 1.524 176.218 174.700 -0.009 0.000 1.008 95 T CA 0.316 62.407 62.100 -0.014 0.000 0.900 95 T CB -0.183 68.674 68.868 -0.018 0.000 1.084 95 T HN 0.449 nan 8.240 nan 0.000 0.538 96 K N 1.561 121.962 120.400 0.003 0.000 2.148 96 K HA 0.198 4.519 4.320 0.001 0.000 0.204 96 K C 2.472 179.073 176.600 0.003 0.000 1.050 96 K CA 1.684 57.974 56.287 0.006 0.000 0.942 96 K CB -1.492 31.020 32.500 0.019 0.000 0.724 96 K HN 0.793 nan 8.250 nan 0.000 0.446 97 K N 0.015 120.416 120.400 0.002 0.000 1.974 97 K HA 0.237 4.557 4.320 0.001 0.000 0.226 97 K C 2.054 178.647 176.600 -0.011 0.000 1.039 97 K CA 2.005 58.289 56.287 -0.004 0.000 1.022 97 K CB -1.305 31.188 32.500 -0.013 0.000 0.746 97 K HN 0.842 nan 8.250 nan 0.000 0.445 98 G N -1.915 106.874 108.800 -0.019 0.000 3.418 98 G HA2 0.305 4.265 3.960 0.001 0.000 0.179 98 G HA3 0.305 4.265 3.960 0.001 0.000 0.179 98 G C 0.160 175.047 174.900 -0.022 0.000 1.212 98 G CA 0.495 45.584 45.100 -0.019 0.000 0.935 98 G HN 0.352 nan 8.290 nan 0.000 0.716 99 N N -0.069 118.618 118.700 -0.022 0.000 2.184 99 N HA 0.165 4.905 4.740 0.001 0.000 0.206 99 N C 0.055 175.551 175.510 -0.024 0.000 1.151 99 N CA 0.033 53.071 53.050 -0.021 0.000 0.878 99 N CB 1.253 39.731 38.487 -0.015 0.000 1.014 99 N HN 0.309 nan 8.380 nan 0.000 0.512 100 K N 2.280 122.659 120.400 -0.035 0.000 2.183 100 K HA 0.336 4.656 4.320 0.001 0.000 0.274 100 K C -2.575 173.966 176.600 -0.098 0.000 1.009 100 K CA -1.581 54.675 56.287 -0.052 0.000 0.888 100 K CB 1.277 33.748 32.500 -0.049 0.000 1.078 100 K HN -0.134 nan 8.250 nan 0.000 0.459 101 P HA 0.150 nan 4.420 nan 0.000 0.293 101 P C -1.594 175.325 177.300 -0.635 0.000 1.300 101 P CA -0.414 62.525 63.100 -0.268 0.000 0.792 101 P CB 1.044 32.665 31.700 -0.131 0.000 0.925 102 D N 2.721 122.834 120.400 -0.478 0.000 2.217 102 D HA 0.160 4.801 4.640 0.001 0.000 0.243 102 D C -0.857 175.213 176.300 -0.383 0.000 1.054 102 D CA -0.625 53.075 54.000 -0.499 0.000 0.838 102 D CB 0.955 41.665 40.800 -0.150 0.000 1.162 102 D HN 0.147 nan 8.370 nan 0.000 0.472 103 F N 1.816 121.858 119.950 0.153 0.000 2.983 103 F HA 0.133 4.661 4.527 0.001 0.000 0.307 103 F C 1.898 177.750 175.800 0.086 0.000 1.218 103 F CA -0.829 57.266 58.000 0.158 0.000 1.323 103 F CB -0.473 38.703 39.000 0.293 0.000 0.989 103 F HN 0.555 nan 8.300 nan 0.000 0.509 104 H N -0.216 118.922 119.070 0.113 0.000 2.428 104 H HA -0.021 4.535 4.556 0.001 0.000 0.296 104 H C 1.445 176.770 175.328 -0.006 0.000 1.062 104 H CA 1.048 57.124 56.048 0.047 0.000 1.350 104 H CB -0.031 29.738 29.762 0.012 0.000 1.403 104 H HN 0.415 nan 8.280 nan 0.000 0.533 105 L N 1.697 122.528 121.223 -0.653 0.000 2.737 105 L HA 0.252 4.593 4.340 0.001 0.000 0.246 105 L C 0.630 177.095 176.870 -0.676 0.000 1.153 105 L CA 0.305 54.755 54.840 -0.650 0.000 0.920 105 L CB -0.695 41.071 42.059 -0.489 0.000 1.090 105 L HN 0.443 nan 8.230 nan 0.000 0.430 106 A N -0.610 121.988 122.820 -0.370 0.000 2.330 106 A HA 0.483 4.803 4.320 0.001 0.000 0.329 106 A C -0.291 177.170 177.584 -0.205 0.000 1.135 106 A CA -0.776 51.046 52.037 -0.358 0.000 0.817 106 A CB 0.734 19.748 19.000 0.023 0.000 1.269 106 A HN 0.133 nan 8.150 nan 0.000 0.469 107 K N 1.192 121.505 120.400 -0.146 0.000 2.322 107 K HA 0.090 4.411 4.320 0.001 0.000 0.283 107 K C 0.220 176.847 176.600 0.045 0.000 1.042 107 K CA -0.280 55.998 56.287 -0.015 0.000 0.958 107 K CB 0.483 33.013 32.500 0.049 0.000 0.984 107 K HN 0.737 nan 8.250 nan 0.000 0.473 108 E N 5.214 125.444 120.200 0.050 0.000 2.608 108 E HA -0.076 4.274 4.350 0.001 0.000 0.259 108 E C -1.845 174.815 176.600 0.099 0.000 0.951 108 E CA -1.053 55.380 56.400 0.054 0.000 0.945 108 E CB 0.852 30.583 29.700 0.052 0.000 0.916 108 E HN 0.455 nan 8.360 nan 0.000 0.477 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.318 177.731 177.300 0.188 0.000 1.150 109 P CA 1.831 65.046 63.100 0.191 0.000 0.841 109 P CB 0.207 31.963 31.700 0.093 0.000 0.784 110 N N -1.444 117.312 118.700 0.094 0.000 2.336 110 N HA -0.045 4.696 4.740 0.001 0.000 0.177 110 N C 1.624 177.157 175.510 0.038 0.000 1.018 110 N CA 0.463 53.540 53.050 0.045 0.000 0.878 110 N CB -0.224 38.285 38.487 0.036 0.000 0.997 110 N HN 0.141 nan 8.380 nan 0.000 0.433 111 E N 0.081 120.327 120.200 0.077 0.000 2.358 111 E HA 0.033 4.383 4.350 0.001 0.000 0.195 111 E C 1.352 178.062 176.600 0.183 0.000 1.010 111 E CA 0.229 56.694 56.400 0.108 0.000 0.856 111 E CB 0.163 29.931 29.700 0.114 0.000 0.795 111 E HN 0.379 nan 8.360 nan 0.000 0.504 112 A N 0.682 123.610 122.820 0.180 0.000 1.997 112 A HA -0.031 4.290 4.320 0.001 0.000 0.212 112 A C 2.002 179.609 177.584 0.039 0.000 1.178 112 A CA 0.158 52.352 52.037 0.262 0.000 0.698 112 A CB -0.155 19.081 19.000 0.393 0.000 0.842 112 A HN 0.214 nan 8.150 nan 0.000 0.458 113 L N 1.027 122.014 121.223 -0.392 0.000 2.083 113 L HA -0.126 4.214 4.340 0.001 0.000 0.209 113 L C 2.223 178.952 176.870 -0.236 0.000 1.083 113 L CA 2.258 56.557 54.840 -0.902 0.000 0.752 113 L CB -0.637 40.948 42.059 -0.790 0.000 0.899 113 L HN 0.556 nan 8.230 nan 0.000 0.433 114 I N -3.951 116.586 120.570 -0.055 0.000 2.226 114 I HA -0.207 3.964 4.170 0.001 0.000 0.245 114 I C 2.366 178.567 176.117 0.141 0.000 1.100 114 I CA 1.547 62.864 61.300 0.028 0.000 1.374 114 I CB -0.979 37.026 38.000 0.009 0.000 1.057 114 I HN 0.135 nan 8.210 nan 0.000 0.413 115 F N 1.348 121.353 119.950 0.091 0.000 2.075 115 F HA -0.207 4.321 4.527 0.001 0.000 0.297 115 F C 2.600 178.555 175.800 0.258 0.000 1.113 115 F CA 1.598 59.719 58.000 0.203 0.000 1.218 115 F CB -0.956 38.177 39.000 0.222 0.000 0.984 115 F HN 0.165 nan 8.300 nan 0.000 0.472 116 Y N 1.021 121.553 120.300 0.387 0.000 2.207 116 Y HA -0.288 4.263 4.550 0.001 0.000 0.287 116 Y C 2.208 178.258 175.900 0.250 0.000 1.156 116 Y CA 2.132 60.414 58.100 0.304 0.000 1.182 116 Y CB -0.724 37.916 38.460 0.299 0.000 0.979 116 Y HN 0.030 nan 8.280 nan 0.000 0.521 117 N N 0.430 119.257 118.700 0.212 0.000 2.188 117 N HA -0.134 4.607 4.740 0.001 0.000 0.184 117 N C 1.542 177.116 175.510 0.106 0.000 1.018 117 N CA 1.575 54.681 53.050 0.094 0.000 0.858 117 N CB -0.215 38.328 38.487 0.093 0.000 0.989 117 N HN 0.442 nan 8.380 nan 0.000 0.426 118 K N 0.117 120.631 120.400 0.190 0.000 2.228 118 K HA 0.118 4.439 4.320 0.001 0.000 0.202 118 K C 1.875 178.750 176.600 0.457 0.000 1.051 118 K CA 0.412 56.843 56.287 0.239 0.000 0.960 118 K CB 0.114 32.682 32.500 0.113 0.000 0.743 118 K HN 0.170 nan 8.250 nan 0.000 0.458 119 I N 1.209 122.035 120.570 0.425 0.000 2.202 119 I HA -0.270 3.900 4.170 0.001 0.000 0.242 119 I C 1.980 178.242 176.117 0.243 0.000 1.091 119 I CA 0.873 62.340 61.300 0.278 0.000 1.368 119 I CB -0.195 37.950 38.000 0.242 0.000 1.058 119 I HN 0.085 nan 8.210 nan 0.000 0.410 120 I N 0.626 121.262 120.570 0.110 0.000 2.264 120 I HA -0.306 3.864 4.170 0.001 0.000 0.248 120 I C 2.126 178.337 176.117 0.157 0.000 1.111 120 I CA 1.668 63.016 61.300 0.079 0.000 1.382 120 I CB -1.397 36.514 38.000 -0.148 0.000 1.060 120 I HN 0.266 nan 8.210 nan 0.000 0.418 121 D N 0.440 120.927 120.400 0.146 0.000 2.097 121 D HA -0.187 4.454 4.640 0.001 0.000 0.197 121 D C 2.150 178.550 176.300 0.168 0.000 0.984 121 D CA 1.057 55.138 54.000 0.135 0.000 0.826 121 D CB -0.034 40.831 40.800 0.108 0.000 0.973 121 D HN 0.237 nan 8.370 nan 0.000 0.460 122 E N -0.354 119.978 120.200 0.221 0.000 2.153 122 E HA -0.133 4.217 4.350 0.001 0.000 0.194 122 E C 1.808 178.466 176.600 0.095 0.000 0.988 122 E CA 0.565 57.074 56.400 0.182 0.000 0.811 122 E CB -0.370 29.482 29.700 0.254 0.000 0.746 122 E HN 0.165 nan 8.360 nan 0.000 0.466 123 F N 0.938 120.928 119.950 0.067 0.000 2.126 123 F HA -0.136 4.392 4.527 0.001 0.000 0.299 123 F C 2.015 177.862 175.800 0.078 0.000 1.096 123 F CA 1.499 59.535 58.000 0.059 0.000 1.255 123 F CB -0.049 38.969 39.000 0.030 0.000 0.997 123 F HN 0.009 nan 8.300 nan 0.000 0.479 124 K N -0.339 120.209 120.400 0.246 0.000 2.217 124 K HA -0.154 4.166 4.320 0.001 0.000 0.202 124 K C 2.039 178.702 176.600 0.104 0.000 1.051 124 K CA 1.017 57.381 56.287 0.129 0.000 0.952 124 K CB -0.088 32.457 32.500 0.074 0.000 0.736 124 K HN 0.162 nan 8.250 nan 0.000 0.453 125 K N 1.459 121.927 120.400 0.113 0.000 2.031 125 K HA -0.113 4.207 4.320 0.001 0.000 0.205 125 K C 1.761 178.420 176.600 0.099 0.000 1.049 125 K CA 1.224 57.565 56.287 0.090 0.000 0.939 125 K CB 0.193 32.747 32.500 0.090 0.000 0.717 125 K HN 0.050 nan 8.250 nan 0.000 0.438 126 Q N -1.160 118.703 119.800 0.106 0.000 2.482 126 Q HA -0.089 4.252 4.340 0.001 0.000 0.209 126 Q C 0.346 176.460 176.000 0.191 0.000 0.961 126 Q CA 0.506 56.365 55.803 0.092 0.000 0.945 126 Q CB 0.326 29.067 28.738 0.005 0.000 1.012 126 Q HN 0.371 nan 8.270 nan 0.000 0.515 127 Y N -0.645 119.691 120.300 0.060 0.000 2.531 127 Y HA 0.312 4.863 4.550 0.001 0.000 0.096 127 Y C -1.121 174.808 175.900 0.049 0.000 0.947 127 Y CA -0.366 57.771 58.100 0.062 0.000 1.822 127 Y CB 0.589 39.112 38.460 0.104 0.000 1.139 127 Y HN -0.023 nan 8.280 nan 0.000 0.205 128 N N 0.649 119.198 118.700 -0.252 0.000 2.431 128 N HA 0.168 4.908 4.740 0.001 0.000 0.275 128 N C -0.772 174.580 175.510 -0.262 0.000 1.091 128 N CA 0.264 53.106 53.050 -0.346 0.000 0.922 128 N CB 1.236 39.368 38.487 -0.590 0.000 1.666 128 N HN 0.421 nan 8.380 nan 0.000 0.484 129 D N 1.029 121.351 120.400 -0.130 0.000 2.264 129 D HA -0.122 4.518 4.640 0.001 0.000 0.208 129 D C 0.727 176.968 176.300 -0.098 0.000 0.966 129 D CA 1.052 55.005 54.000 -0.077 0.000 0.864 129 D CB 0.190 40.967 40.800 -0.038 0.000 0.933 129 D HN 0.594 nan 8.370 nan 0.000 0.499 130 D N -0.759 119.559 120.400 -0.137 0.000 2.323 130 D HA -0.025 4.615 4.640 0.001 0.000 0.209 130 D C 1.220 177.441 176.300 -0.132 0.000 0.973 130 D CA 0.627 54.559 54.000 -0.113 0.000 0.874 130 D CB 0.186 40.924 40.800 -0.102 0.000 0.930 130 D HN -0.028 nan 8.370 nan 0.000 0.521 131 K N -0.138 120.131 120.400 -0.219 0.000 2.358 131 K HA 0.167 4.488 4.320 0.001 0.000 0.197 131 K C -0.010 176.530 176.600 -0.100 0.000 1.025 131 K CA -0.105 56.065 56.287 -0.195 0.000 1.104 131 K CB 1.473 33.709 32.500 -0.439 0.000 0.855 131 K HN 0.193 nan 8.250 nan 0.000 0.531 132 I N 2.823 123.331 120.570 -0.103 0.000 2.328 132 I HA 0.207 4.377 4.170 0.001 0.000 0.287 132 I C 0.167 176.229 176.117 -0.091 0.000 1.012 132 I CA -0.573 60.667 61.300 -0.099 0.000 1.195 132 I CB 0.947 38.904 38.000 -0.073 0.000 1.350 132 I HN -0.267 nan 8.210 nan 0.000 0.464 133 K N 7.039 127.379 120.400 -0.100 0.000 2.185 133 K HA 0.781 5.102 4.320 0.001 0.000 0.240 133 K C -0.182 176.377 176.600 -0.069 0.000 0.983 133 K CA -0.605 55.642 56.287 -0.067 0.000 0.873 133 K CB 2.775 35.244 32.500 -0.052 0.000 1.118 133 K HN 0.632 nan 8.250 nan 0.000 0.441 134 I N -3.655 116.910 120.570 -0.009 0.000 3.467 134 I HA 0.782 4.953 4.170 0.001 0.000 0.314 134 I C -0.041 176.127 176.117 0.084 0.000 1.177 134 I CA -1.258 60.080 61.300 0.063 0.000 0.943 134 I CB 2.158 40.237 38.000 0.130 0.000 1.338 134 I HN 0.514 nan 8.210 nan 0.000 0.482 135 G N 0.508 109.399 108.800 0.152 0.000 2.730 135 G HA2 0.532 4.492 3.960 0.001 0.000 0.289 135 G HA3 0.532 4.492 3.960 0.001 0.000 0.289 135 G C -1.362 173.616 174.900 0.130 0.000 1.341 135 G CA -0.815 44.343 45.100 0.097 0.000 0.932 135 G HN 0.388 nan 8.290 nan 0.000 0.481 136 K N 1.468 121.917 120.400 0.083 0.000 2.237 136 K HA 0.115 4.435 4.320 0.001 0.000 0.283 136 K C 0.903 177.552 176.600 0.081 0.000 1.080 136 K CA -0.675 55.674 56.287 0.104 0.000 0.965 136 K CB -0.088 32.461 32.500 0.081 0.000 1.098 136 K HN 0.480 nan 8.250 nan 0.000 0.434 137 F N 2.264 122.170 119.950 -0.073 0.000 2.138 137 F HA -0.340 4.188 4.527 0.001 0.000 0.290 137 F C 1.541 177.273 175.800 -0.112 0.000 1.133 137 F CA 2.735 60.598 58.000 -0.228 0.000 1.280 137 F CB -0.243 38.631 39.000 -0.210 0.000 0.924 137 F HN 0.569 nan 8.300 nan 0.000 0.528 138 G N 0.911 109.722 108.800 0.019 0.000 3.702 138 G HA2 0.167 4.127 3.960 0.001 0.000 0.288 138 G HA3 0.167 4.127 3.960 0.001 0.000 0.288 138 G C -0.309 174.592 174.900 0.001 0.000 1.193 138 G CA -0.397 44.657 45.100 -0.076 0.000 0.952 138 G HN 0.375 nan 8.290 nan 0.000 0.544 139 N N -0.431 118.269 118.700 0.001 0.000 2.432 139 N HA 0.283 5.023 4.740 0.001 0.000 0.292 139 N C -1.371 174.177 175.510 0.064 0.000 1.193 139 N CA -0.712 52.371 53.050 0.055 0.000 0.878 139 N CB 1.985 40.512 38.487 0.066 0.000 1.252 139 N HN 0.132 nan 8.380 nan 0.000 0.520 140 Y N 1.834 122.136 120.300 0.003 0.000 2.436 140 Y HA 0.252 4.802 4.550 0.001 0.000 0.336 140 Y C -0.575 175.326 175.900 0.003 0.000 1.049 140 Y CA 0.126 58.226 58.100 0.000 0.000 1.294 140 Y CB 0.251 38.714 38.460 0.005 0.000 1.179 140 Y HN 0.347 nan 8.280 nan 0.000 0.520 141 M N 5.309 124.554 119.600 -0.593 0.000 2.528 141 M HA 0.289 4.769 4.480 0.001 0.000 0.321 141 M C -1.006 174.907 176.300 -0.646 0.000 1.153 141 M CA -0.665 54.367 55.300 -0.445 0.000 0.951 141 M CB 1.884 34.359 32.600 -0.209 0.000 1.705 141 M HN 0.661 nan 8.290 nan 0.000 0.451 142 N N 2.113 120.617 118.700 -0.327 0.000 2.518 142 N HA 0.555 5.296 4.740 0.001 0.000 0.254 142 N C -1.805 173.652 175.510 -0.088 0.000 0.979 142 N CA -0.312 52.622 53.050 -0.194 0.000 0.930 142 N CB 0.817 39.270 38.487 -0.057 0.000 1.152 142 N HN 0.535 nan 8.380 nan 0.000 0.505 143 I N 1.700 122.232 120.570 -0.064 0.000 2.354 143 I HA 0.289 4.459 4.170 0.001 0.000 0.286 143 I C -0.653 175.467 176.117 0.004 0.000 1.007 143 I CA -0.917 60.374 61.300 -0.015 0.000 1.167 143 I CB 1.319 39.334 38.000 0.025 0.000 1.320 143 I HN 0.286 nan 8.210 nan 0.000 0.458 144 D N 6.597 126.998 120.400 0.002 0.000 2.352 144 D HA 0.252 4.893 4.640 0.001 0.000 0.245 144 D C -0.259 176.047 176.300 0.010 0.000 1.224 144 D CA 0.138 54.142 54.000 0.007 0.000 0.879 144 D CB 1.592 42.394 40.800 0.003 0.000 1.057 144 D HN 0.083 nan 8.370 nan 0.000 0.491 145 V N 2.683 122.609 119.914 0.020 0.000 2.435 145 V HA 0.299 4.419 4.120 0.001 0.000 0.290 145 V C 0.525 176.628 176.094 0.015 0.000 1.030 145 V CA -0.616 61.698 62.300 0.024 0.000 0.881 145 V CB 2.039 33.896 31.823 0.056 0.000 0.983 145 V HN 0.422 nan 8.190 nan 0.000 0.445 146 T N 4.815 119.373 114.554 0.007 0.000 2.811 146 T HA 0.260 4.611 4.350 0.001 0.000 0.309 146 T C 0.177 174.882 174.700 0.007 0.000 1.005 146 T CA -0.361 61.742 62.100 0.005 0.000 0.955 146 T CB -0.318 68.549 68.868 -0.002 0.000 0.970 146 T HN 0.560 nan 8.240 nan 0.000 0.496 147 N N 3.502 122.208 118.700 0.011 0.000 2.470 147 N HA 0.064 4.805 4.740 0.001 0.000 0.268 147 N C -0.583 174.926 175.510 -0.001 0.000 1.136 147 N CA -0.106 52.949 53.050 0.009 0.000 0.961 147 N CB 1.080 39.575 38.487 0.013 0.000 1.067 147 N HN 0.557 nan 8.380 nan 0.000 0.468 148 D N 1.650 122.044 120.400 -0.011 0.000 2.454 148 D HA 0.440 5.080 4.640 0.001 0.000 0.225 148 D C 0.900 177.172 176.300 -0.047 0.000 1.081 148 D CA -0.166 53.824 54.000 -0.018 0.000 0.864 148 D CB 0.119 40.922 40.800 0.004 0.000 1.040 148 D HN 0.753 nan 8.370 nan 0.000 0.517 149 G N 4.412 113.192 108.800 -0.033 0.000 3.246 149 G HA2 -0.146 3.815 3.960 0.001 0.000 0.196 149 G HA3 -0.146 3.815 3.960 0.001 0.000 0.196 149 G C -1.764 173.130 174.900 -0.011 0.000 2.019 149 G CA -0.164 44.915 45.100 -0.035 0.000 1.385 149 G HN 0.611 nan 8.290 nan 0.000 0.484 150 P HA 0.677 nan 4.420 nan 0.000 0.274 150 P C -1.001 176.303 177.300 0.007 0.000 1.246 150 P CA -0.201 62.897 63.100 -0.004 0.000 0.795 150 P CB 1.864 33.567 31.700 0.006 0.000 1.006 151 V N 0.891 120.804 119.914 -0.002 0.000 2.483 151 V HA 0.351 4.471 4.120 0.001 0.000 0.297 151 V C -0.207 175.900 176.094 0.022 0.000 1.027 151 V CA -0.272 62.049 62.300 0.035 0.000 0.855 151 V CB 1.843 33.692 31.823 0.042 0.000 0.995 151 V HN 0.705 nan 8.190 nan 0.000 0.424 152 T N 6.313 120.888 114.554 0.035 0.000 2.840 152 T HA 0.631 4.982 4.350 0.001 0.000 0.287 152 T C -0.631 174.092 174.700 0.039 0.000 0.991 152 T CA -0.348 61.777 62.100 0.041 0.000 0.964 152 T CB 1.159 70.050 68.868 0.039 0.000 0.954 152 T HN 0.274 nan 8.240 nan 0.000 0.438 153 I N 3.370 123.970 120.570 0.050 0.000 2.474 153 I HA 0.452 4.622 4.170 0.001 0.000 0.294 153 I C -0.827 175.360 176.117 0.118 0.000 1.005 153 I CA -1.170 60.158 61.300 0.047 0.000 1.113 153 I CB 1.838 39.840 38.000 0.002 0.000 1.289 153 I HN 0.723 nan 8.210 nan 0.000 0.436 154 Y N 6.650 126.940 120.300 -0.018 0.000 2.391 154 Y HA 0.709 5.259 4.550 0.001 0.000 0.341 154 Y C -1.233 174.659 175.900 -0.014 0.000 0.965 154 Y CA -0.708 57.383 58.100 -0.016 0.000 1.067 154 Y CB 1.602 40.042 38.460 -0.033 0.000 1.199 154 Y HN 0.429 nan 8.280 nan 0.000 0.450 155 I N 5.631 125.730 120.570 -0.786 0.000 2.465 155 I HA 0.297 4.468 4.170 0.001 0.000 0.291 155 I C -1.270 174.283 176.117 -0.939 0.000 1.014 155 I CA -0.789 60.104 61.300 -0.677 0.000 1.093 155 I CB 1.879 39.749 38.000 -0.217 0.000 1.267 155 I HN 0.556 nan 8.210 nan 0.000 0.431 156 D N 3.796 123.793 120.400 -0.670 0.000 2.453 156 D HA 0.151 4.792 4.640 0.001 0.000 0.238 156 D C 1.183 177.298 176.300 -0.309 0.000 1.088 156 D CA -0.296 53.473 54.000 -0.385 0.000 0.854 156 D CB 1.650 42.365 40.800 -0.143 0.000 1.076 156 D HN 0.719 nan 8.370 nan 0.000 0.533 157 T N 0.526 114.858 114.554 -0.371 0.000 2.849 157 T HA -0.193 4.157 4.350 0.001 0.000 0.270 157 T C 1.300 175.833 174.700 -0.279 0.000 1.066 157 T CA 1.179 63.000 62.100 -0.465 0.000 1.130 157 T CB -0.536 68.072 68.868 -0.434 0.000 0.864 157 T HN 0.545 nan 8.240 nan 0.000 0.481 158 H N 0.558 119.528 119.070 -0.167 0.000 2.562 158 H HA 0.121 4.678 4.556 0.001 0.000 0.272 158 H C 1.156 176.422 175.328 -0.103 0.000 1.019 158 H CA 0.108 56.078 56.048 -0.130 0.000 1.160 158 H CB 0.016 29.711 29.762 -0.111 0.000 1.334 158 H HN 0.406 nan 8.280 nan 0.000 0.611 159 D N 0.697 121.075 120.400 -0.037 0.000 2.216 159 D HA 0.021 4.661 4.640 0.001 0.000 0.208 159 D C 1.100 177.365 176.300 -0.059 0.000 0.960 159 D CA 0.601 54.578 54.000 -0.038 0.000 0.861 159 D CB 0.247 41.016 40.800 -0.051 0.000 0.985 159 D HN 0.294 nan 8.370 nan 0.000 0.493 160 I N 0.737 121.231 120.570 -0.126 0.000 2.312 160 I HA 0.553 4.723 4.170 0.001 0.000 0.291 160 I C 0.929 176.999 176.117 -0.078 0.000 1.031 160 I CA -0.320 60.915 61.300 -0.107 0.000 1.293 160 I CB -1.026 36.876 38.000 -0.163 0.000 1.403 160 I HN 0.168 nan 8.210 nan 0.000 0.484 161 N N 0.000 118.677 118.700 -0.038 0.000 1.763 161 N HA 0.000 4.741 4.740 0.001 0.000 0.220 161 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 161 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667