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 1g9y_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.478 175.510 -0.053 0.000 1.280 2 N CA 0.000 53.057 53.050 0.011 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 T N -0.859 113.626 114.554 -0.115 0.000 2.932 3 T HA 0.267 4.617 4.350 0.000 0.000 0.312 3 T C 0.185 174.619 174.700 -0.443 0.000 1.071 3 T CA 0.058 61.992 62.100 -0.277 0.000 1.128 3 T CB 0.807 69.457 68.868 -0.364 0.000 0.984 3 T HN 0.171 nan 8.240 nan 0.000 0.549 4 K N 2.379 122.562 120.400 -0.362 0.000 2.213 4 K HA 0.411 4.731 4.320 0.000 0.000 0.270 4 K C -1.041 175.367 176.600 -0.320 0.000 1.002 4 K CA -0.581 55.551 56.287 -0.257 0.000 0.868 4 K CB 0.844 33.286 32.500 -0.096 0.000 1.093 4 K HN 0.543 nan 8.250 nan 0.000 0.454 5 Y N 1.091 121.465 120.300 0.124 0.000 2.352 5 Y HA 0.146 4.695 4.550 -0.000 0.000 0.326 5 Y C 0.612 176.612 175.900 0.167 0.000 1.166 5 Y CA -1.072 57.129 58.100 0.168 0.000 1.182 5 Y CB 0.874 39.540 38.460 0.344 0.000 1.216 5 Y HN 0.585 nan 8.280 nan 0.000 0.474 6 N N 1.734 120.620 118.700 0.310 0.000 2.492 6 N HA -0.000 4.740 4.740 0.000 0.000 0.262 6 N C 1.074 176.740 175.510 0.260 0.000 1.202 6 N CA -0.016 53.162 53.050 0.214 0.000 0.926 6 N CB 0.745 39.317 38.487 0.142 0.000 1.078 6 N HN 0.695 nan 8.380 nan 0.000 0.454 7 K N 2.352 122.844 120.400 0.153 0.000 2.103 7 K HA -0.176 4.144 4.320 0.000 0.000 0.207 7 K C 0.794 177.354 176.600 -0.067 0.000 1.048 7 K CA 1.359 57.676 56.287 0.050 0.000 0.930 7 K CB 0.085 32.598 32.500 0.022 0.000 0.716 7 K HN 0.674 nan 8.250 nan 0.000 0.444 8 E N -0.150 120.058 120.200 0.013 0.000 2.110 8 E HA -0.209 4.141 4.350 0.000 0.000 0.193 8 E C 1.908 178.551 176.600 0.072 0.000 0.988 8 E CA 1.100 57.503 56.400 0.005 0.000 0.804 8 E CB -0.269 29.452 29.700 0.035 0.000 0.745 8 E HN 0.353 nan 8.360 nan 0.000 0.458 9 F N 1.934 121.882 119.950 -0.004 0.000 2.102 9 F HA -0.135 4.393 4.527 0.000 0.000 0.298 9 F C 2.027 177.866 175.800 0.065 0.000 1.105 9 F CA 1.164 59.181 58.000 0.028 0.000 1.239 9 F CB -0.261 38.763 39.000 0.040 0.000 0.991 9 F HN -0.128 nan 8.300 nan 0.000 0.474 10 L N -0.255 120.909 121.223 -0.099 0.000 2.046 10 L HA -0.220 4.120 4.340 0.000 0.000 0.208 10 L C 2.566 179.307 176.870 -0.214 0.000 1.077 10 L CA 1.124 55.851 54.840 -0.187 0.000 0.747 10 L CB -0.817 41.311 42.059 0.115 0.000 0.896 10 L HN 0.238 nan 8.230 nan 0.000 0.432 11 L N -1.375 119.630 121.223 -0.363 0.000 1.989 11 L HA -0.290 4.051 4.340 0.000 0.000 0.211 11 L C 2.655 179.457 176.870 -0.113 0.000 1.071 11 L CA 1.619 56.236 54.840 -0.372 0.000 0.749 11 L CB -0.616 41.199 42.059 -0.407 0.000 0.890 11 L HN 0.211 nan 8.230 nan 0.000 0.431 12 Y N 0.107 120.315 120.300 -0.154 0.000 2.145 12 Y HA -0.295 4.256 4.550 0.000 0.000 0.286 12 Y C 2.343 178.225 175.900 -0.030 0.000 1.145 12 Y CA 1.675 59.738 58.100 -0.060 0.000 1.148 12 Y CB -0.242 38.200 38.460 -0.029 0.000 0.981 12 Y HN 0.054 nan 8.280 nan 0.000 0.507 13 L N 0.917 122.146 121.223 0.010 0.000 2.083 13 L HA -0.086 4.254 4.340 0.000 0.000 0.209 13 L C 2.420 179.293 176.870 0.006 0.000 1.083 13 L CA 2.073 56.891 54.840 -0.037 0.000 0.752 13 L CB -1.403 40.450 42.059 -0.343 0.000 0.899 13 L HN 0.318 nan 8.230 nan 0.000 0.433 14 A N -0.471 122.326 122.820 -0.038 0.000 1.883 14 A HA -0.101 4.219 4.320 0.000 0.000 0.217 14 A C 2.373 179.951 177.584 -0.010 0.000 1.186 14 A CA 1.682 53.726 52.037 0.013 0.000 0.624 14 A CB -1.629 17.410 19.000 0.064 0.000 0.822 14 A HN 0.522 nan 8.150 nan 0.000 0.444 15 G N -1.438 107.319 108.800 -0.073 0.000 2.446 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 15 G C 1.486 176.305 174.900 -0.135 0.000 1.168 15 G CA 1.180 46.210 45.100 -0.116 0.000 0.771 15 G HN 0.454 nan 8.290 nan 0.000 0.551 16 F N 0.877 120.641 119.950 -0.311 0.000 2.134 16 F HA -0.061 4.466 4.527 0.000 0.000 0.299 16 F C 2.754 178.496 175.800 -0.096 0.000 1.097 16 F CA 1.188 59.044 58.000 -0.239 0.000 1.264 16 F CB -0.118 38.758 39.000 -0.207 0.000 1.001 16 F HN 0.008 nan 8.300 nan 0.000 0.479 17 V N 0.012 120.001 119.914 0.124 0.000 2.358 17 V HA -0.287 3.833 4.120 0.000 0.000 0.246 17 V C 1.958 178.037 176.094 -0.025 0.000 1.047 17 V CA 2.178 64.546 62.300 0.114 0.000 1.035 17 V CB -0.605 31.389 31.823 0.285 0.000 0.658 17 V HN 0.236 nan 8.190 nan 0.000 0.452 18 D N 0.176 120.549 120.400 -0.044 0.000 2.218 18 D HA -0.093 4.547 4.640 0.000 0.000 0.204 18 D C 1.945 178.163 176.300 -0.137 0.000 0.976 18 D CA 1.434 55.392 54.000 -0.071 0.000 0.853 18 D CB -0.231 40.531 40.800 -0.063 0.000 0.939 18 D HN 0.499 nan 8.370 nan 0.000 0.481 19 G N 0.190 108.850 108.800 -0.232 0.000 2.624 19 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 19 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 19 G C 1.007 175.703 174.900 -0.340 0.000 1.274 19 G CA 0.215 45.125 45.100 -0.318 0.000 0.856 19 G HN 0.074 nan 8.290 nan 0.000 0.555 20 D N 0.737 120.829 120.400 -0.514 0.000 2.363 20 D HA 0.215 4.855 4.640 0.000 0.000 0.214 20 D C 1.202 177.371 176.300 -0.219 0.000 1.093 20 D CA 0.090 53.858 54.000 -0.386 0.000 0.837 20 D CB 0.677 41.166 40.800 -0.518 0.000 0.948 20 D HN 0.259 nan 8.370 nan 0.000 0.507 21 G N -0.327 108.370 108.800 -0.172 0.000 2.511 21 G HA2 0.464 4.424 3.960 0.000 0.000 0.316 21 G HA3 0.464 4.424 3.960 0.000 0.000 0.316 21 G C -0.675 174.150 174.900 -0.125 0.000 1.210 21 G CA -0.322 44.701 45.100 -0.129 0.000 0.969 21 G HN 0.031 nan 8.290 nan 0.000 0.492 22 S N -1.109 114.489 115.700 -0.170 0.000 2.543 22 S HA 0.535 5.005 4.470 0.000 0.000 0.271 22 S C -1.124 173.435 174.600 -0.068 0.000 1.148 22 S CA -0.664 57.476 58.200 -0.100 0.000 0.914 22 S CB 0.966 64.109 63.200 -0.095 0.000 1.096 22 S HN 0.442 nan 8.310 nan 0.000 0.471 23 I N 5.485 126.068 120.570 0.021 0.000 2.390 23 I HA 0.460 4.630 4.170 0.000 0.000 0.283 23 I C -0.747 175.402 176.117 0.053 0.000 1.016 23 I CA -0.457 60.901 61.300 0.096 0.000 1.151 23 I CB 1.136 39.218 38.000 0.138 0.000 1.293 23 I HN 0.525 nan 8.210 nan 0.000 0.458 24 I N 5.395 125.996 120.570 0.052 0.000 2.493 24 I HA 0.707 4.878 4.170 0.000 0.000 0.298 24 I C 0.038 176.185 176.117 0.049 0.000 0.998 24 I CA -0.634 60.687 61.300 0.035 0.000 1.137 24 I CB 2.060 40.069 38.000 0.015 0.000 1.310 24 I HN 0.535 nan 8.210 nan 0.000 0.445 25 A N 5.720 128.563 122.820 0.039 0.000 2.359 25 A HA 0.750 5.070 4.320 0.000 0.000 0.303 25 A C -0.906 176.693 177.584 0.026 0.000 1.066 25 A CA -0.498 51.564 52.037 0.042 0.000 0.730 25 A CB 1.310 20.339 19.000 0.048 0.000 1.211 25 A HN 0.753 nan 8.150 nan 0.000 0.439 26 Q N 0.975 120.790 119.800 0.025 0.000 2.451 26 Q HA 0.637 4.977 4.340 0.000 0.000 0.281 26 Q C -1.373 174.634 176.000 0.012 0.000 1.099 26 Q CA -0.657 55.156 55.803 0.016 0.000 0.806 26 Q CB 2.874 31.625 28.738 0.022 0.000 1.419 26 Q HN 0.702 nan 8.270 nan 0.000 0.427 27 I N 1.888 122.466 120.570 0.014 0.000 2.405 27 I HA 0.289 4.459 4.170 0.000 0.000 0.280 27 I C -0.717 175.458 176.117 0.098 0.000 1.027 27 I CA -0.476 60.847 61.300 0.037 0.000 1.161 27 I CB 0.886 38.874 38.000 -0.020 0.000 1.300 27 I HN 0.244 nan 8.210 nan 0.000 0.463 28 K N 7.842 128.286 120.400 0.072 0.000 2.264 28 K HA 0.360 4.680 4.320 0.000 0.000 0.277 28 K C -2.454 174.144 176.600 -0.003 0.000 1.067 28 K CA -1.731 54.575 56.287 0.032 0.000 0.900 28 K CB 0.870 33.350 32.500 -0.033 0.000 1.124 28 K HN 0.224 nan 8.250 nan 0.000 0.469 29 P HA -0.091 nan 4.420 nan 0.000 0.264 29 P C -0.803 176.368 177.300 -0.214 0.000 1.193 29 P CA 0.207 63.134 63.100 -0.287 0.000 0.763 29 P CB 0.474 32.044 31.700 -0.217 0.000 0.810 30 N N 2.871 121.423 118.700 -0.248 0.000 2.697 30 N HA 0.004 4.744 4.740 0.000 0.000 0.271 30 N C 0.868 176.391 175.510 0.022 0.000 1.149 30 N CA -0.254 52.743 53.050 -0.087 0.000 0.939 30 N CB 1.143 39.558 38.487 -0.119 0.000 1.534 30 N HN 0.125 nan 8.380 nan 0.000 0.556 31 Q N 0.561 120.370 119.800 0.016 0.000 2.297 31 Q HA -0.083 4.257 4.340 0.000 0.000 0.208 31 Q C 1.428 177.468 176.000 0.067 0.000 0.981 31 Q CA 1.447 57.264 55.803 0.023 0.000 0.876 31 Q CB -0.132 28.605 28.738 -0.002 0.000 0.921 31 Q HN 0.743 nan 8.270 nan 0.000 0.446 32 S N -0.996 114.785 115.700 0.134 0.000 2.555 32 S HA -0.041 4.429 4.470 0.000 0.000 0.230 32 S C 0.296 174.873 174.600 -0.038 0.000 0.978 32 S CA -0.097 58.125 58.200 0.038 0.000 0.934 32 S CB -0.202 62.996 63.200 -0.004 0.000 0.766 32 S HN 0.128 nan 8.310 nan 0.000 0.533 33 Y N 2.064 122.324 120.300 -0.065 0.000 2.334 33 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 33 Y C 1.456 177.250 175.900 -0.176 0.000 1.130 33 Y CA -1.724 56.324 58.100 -0.086 0.000 1.163 33 Y CB 0.993 39.440 38.460 -0.022 0.000 1.207 33 Y HN -0.063 nan 8.280 nan 0.000 0.471 34 K N 1.387 121.679 120.400 -0.181 0.000 2.077 34 K HA -0.211 4.109 4.320 0.000 0.000 0.213 34 K C 0.313 176.570 176.600 -0.572 0.000 1.051 34 K CA 2.059 58.061 56.287 -0.476 0.000 0.929 34 K CB -0.186 31.850 32.500 -0.775 0.000 0.715 34 K HN 0.611 nan 8.250 nan 0.000 0.451 35 F N 0.675 120.511 119.950 -0.190 0.000 2.668 35 F HA 0.246 4.774 4.527 0.001 0.000 0.297 35 F C 0.171 175.939 175.800 -0.054 0.000 1.124 35 F CA -0.339 57.495 58.000 -0.276 0.000 1.353 35 F CB 0.526 39.009 39.000 -0.862 0.000 0.992 35 F HN -0.044 nan 8.300 nan 0.000 0.524 36 K N -0.539 119.910 120.400 0.082 0.000 3.193 36 K HA -0.266 4.054 4.320 0.000 0.000 0.294 36 K C -1.114 175.349 176.600 -0.227 0.000 1.185 36 K CA 0.905 57.182 56.287 -0.017 0.000 0.866 36 K CB -2.266 30.203 32.500 -0.051 0.000 1.227 36 K HN 0.530 nan 8.250 nan 0.000 0.467 37 H N -1.408 117.678 119.070 0.026 0.000 2.996 37 H HA 0.395 4.951 4.556 0.001 0.000 0.368 37 H C -0.676 174.556 175.328 -0.159 0.000 1.185 37 H CA -0.841 55.196 56.048 -0.017 0.000 1.160 37 H CB 1.603 31.483 29.762 0.197 0.000 1.820 37 H HN 0.135 nan 8.280 nan 0.000 0.547 38 Q N 2.617 122.237 119.800 -0.299 0.000 2.256 38 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 38 Q C -1.223 174.792 176.000 0.025 0.000 0.936 38 Q CA -0.855 54.698 55.803 -0.416 0.000 0.903 38 Q CB 1.164 29.437 28.738 -0.774 0.000 1.263 38 Q HN 0.610 nan 8.270 nan 0.000 0.440 39 L N 2.996 124.313 121.223 0.158 0.000 2.260 39 L HA 0.324 4.664 4.340 0.000 0.000 0.289 39 L C -0.200 176.726 176.870 0.094 0.000 1.057 39 L CA -0.269 54.632 54.840 0.101 0.000 0.811 39 L CB 1.508 43.621 42.059 0.090 0.000 1.184 39 L HN 0.581 nan 8.230 nan 0.000 0.429 40 S N 4.643 120.380 115.700 0.062 0.000 2.472 40 S HA 0.720 5.190 4.470 0.000 0.000 0.303 40 S C -0.739 173.904 174.600 0.072 0.000 1.099 40 S CA -0.686 57.556 58.200 0.071 0.000 1.077 40 S CB 0.864 64.095 63.200 0.051 0.000 1.031 40 S HN 0.310 nan 8.310 nan 0.000 0.487 41 L N 3.853 125.129 121.223 0.089 0.000 2.386 41 L HA 0.668 5.008 4.340 0.000 0.000 0.271 41 L C -0.223 176.708 176.870 0.101 0.000 0.993 41 L CA -0.334 54.564 54.840 0.097 0.000 0.819 41 L CB 1.490 43.619 42.059 0.116 0.000 1.294 41 L HN 0.724 nan 8.230 nan 0.000 0.414 42 T N 2.537 117.152 114.554 0.101 0.000 3.032 42 T HA 0.426 4.776 4.350 0.000 0.000 0.312 42 T C -1.105 173.681 174.700 0.143 0.000 1.078 42 T CA -0.373 61.785 62.100 0.096 0.000 1.028 42 T CB 1.746 70.631 68.868 0.029 0.000 1.091 42 T HN 0.265 nan 8.240 nan 0.000 0.457 43 F N 4.620 124.598 119.950 0.046 0.000 2.427 43 F HA 0.642 5.169 4.527 -0.000 0.000 0.346 43 F C -0.070 175.764 175.800 0.057 0.000 1.120 43 F CA -0.533 57.527 58.000 0.100 0.000 1.033 43 F CB 0.973 40.094 39.000 0.201 0.000 1.126 43 F HN 0.636 nan 8.300 nan 0.000 0.462 44 Q N 4.210 123.566 119.800 -0.741 0.000 2.456 44 Q HA 0.789 5.129 4.340 0.000 0.000 0.284 44 Q C -2.328 173.371 176.000 -0.501 0.000 1.061 44 Q CA -1.211 54.279 55.803 -0.523 0.000 0.799 44 Q CB 2.615 31.197 28.738 -0.259 0.000 1.445 44 Q HN 0.439 nan 8.270 nan 0.000 0.411 45 V N 1.471 121.278 119.914 -0.177 0.000 2.525 45 V HA 0.459 4.579 4.120 0.000 0.000 0.299 45 V C -0.694 175.426 176.094 0.043 0.000 1.034 45 V CA -0.477 61.815 62.300 -0.012 0.000 0.863 45 V CB 1.893 33.827 31.823 0.185 0.000 0.999 45 V HN 0.942 nan 8.190 nan 0.000 0.423 46 T N 4.401 118.959 114.554 0.007 0.000 2.907 46 T HA 0.739 5.089 4.350 0.000 0.000 0.284 46 T C -0.607 174.108 174.700 0.024 0.000 1.004 46 T CA -0.450 61.651 62.100 0.001 0.000 1.063 46 T CB 1.649 70.493 68.868 -0.040 0.000 0.992 46 T HN 0.671 nan 8.240 nan 0.000 0.483 47 Q N 1.147 120.960 119.800 0.021 0.000 2.479 47 Q HA 0.308 4.648 4.340 0.000 0.000 0.276 47 Q C -1.207 174.794 176.000 0.001 0.000 0.989 47 Q CA -0.719 55.087 55.803 0.005 0.000 0.864 47 Q CB 1.477 30.222 28.738 0.012 0.000 1.444 47 Q HN 0.578 nan 8.270 nan 0.000 0.388 48 K N 0.952 121.347 120.400 -0.008 0.000 2.524 48 K HA 0.004 4.324 4.320 0.000 0.000 0.279 48 K C 0.195 176.810 176.600 0.025 0.000 0.993 48 K CA 0.983 57.275 56.287 0.009 0.000 1.030 48 K CB 0.479 32.985 32.500 0.011 0.000 0.891 48 K HN 0.775 nan 8.250 nan 0.000 0.488 49 T N 3.116 117.693 114.554 0.038 0.000 2.759 49 T HA -0.244 4.106 4.350 0.000 0.000 0.269 49 T C 1.607 176.359 174.700 0.085 0.000 1.042 49 T CA 1.868 64.002 62.100 0.057 0.000 1.140 49 T CB -0.145 68.756 68.868 0.055 0.000 0.864 49 T HN 0.797 nan 8.240 nan 0.000 0.455 50 Q N 0.635 120.488 119.800 0.089 0.000 2.443 50 Q HA -0.073 4.267 4.340 0.000 0.000 0.213 50 Q C 1.786 177.911 176.000 0.208 0.000 0.982 50 Q CA 1.284 57.165 55.803 0.131 0.000 0.894 50 Q CB -0.110 28.693 28.738 0.108 0.000 0.947 50 Q HN 0.277 nan 8.270 nan 0.000 0.480 51 R N 0.220 120.799 120.500 0.132 0.000 2.546 51 R HA 0.167 4.507 4.340 0.000 0.000 0.320 51 R C 1.553 177.769 176.300 -0.140 0.000 1.021 51 R CA 0.013 56.134 56.100 0.035 0.000 1.088 51 R CB 0.320 30.578 30.300 -0.068 0.000 1.278 51 R HN 0.395 nan 8.270 nan 0.000 0.557 52 R N 0.564 121.093 120.500 0.049 0.000 2.193 52 R HA -0.146 4.194 4.340 0.000 0.000 0.229 52 R C 1.336 177.675 176.300 0.065 0.000 1.110 52 R CA 1.446 57.577 56.100 0.052 0.000 0.988 52 R CB -0.604 29.759 30.300 0.104 0.000 0.871 52 R HN 0.406 nan 8.270 nan 0.000 0.458 53 W N 0.378 121.747 121.300 0.115 0.000 2.308 53 W HA -0.252 4.408 4.660 0.000 0.000 0.301 53 W C 1.397 177.974 176.519 0.096 0.000 1.220 53 W CA 0.509 57.908 57.345 0.089 0.000 1.240 53 W CB -1.221 28.284 29.460 0.074 0.000 1.142 53 W HN 0.058 nan 8.180 nan 0.000 0.521 54 F N 1.977 121.395 119.950 -0.886 0.000 2.171 54 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 54 F C 2.420 177.991 175.800 -0.383 0.000 1.090 54 F CA 2.148 59.611 58.000 -0.895 0.000 1.293 54 F CB -0.533 37.730 39.000 -1.229 0.000 1.013 54 F HN -0.251 nan 8.300 nan 0.000 0.486 55 L N -0.457 120.743 121.223 -0.039 0.000 2.109 55 L HA -0.152 4.188 4.340 0.000 0.000 0.207 55 L C 2.075 178.947 176.870 0.003 0.000 1.086 55 L CA 0.994 55.844 54.840 0.017 0.000 0.760 55 L CB -0.836 41.298 42.059 0.125 0.000 0.910 55 L HN 0.024 nan 8.230 nan 0.000 0.437 56 D N 0.528 120.952 120.400 0.041 0.000 2.144 56 D HA -0.210 4.430 4.640 0.000 0.000 0.199 56 D C 2.081 178.387 176.300 0.009 0.000 0.984 56 D CA 1.203 55.246 54.000 0.073 0.000 0.834 56 D CB -0.000 40.867 40.800 0.113 0.000 0.955 56 D HN 0.245 nan 8.370 nan 0.000 0.465 57 K N 0.601 120.966 120.400 -0.057 0.000 2.147 57 K HA -0.060 4.260 4.320 0.000 0.000 0.205 57 K C 2.238 178.714 176.600 -0.207 0.000 1.049 57 K CA 0.524 56.740 56.287 -0.119 0.000 0.936 57 K CB -0.081 32.325 32.500 -0.156 0.000 0.722 57 K HN 0.080 nan 8.250 nan 0.000 0.446 58 L N 0.332 121.368 121.223 -0.312 0.000 2.141 58 L HA -0.159 4.181 4.340 0.000 0.000 0.209 58 L C 2.206 178.887 176.870 -0.314 0.000 1.094 58 L CA 0.615 55.215 54.840 -0.400 0.000 0.763 58 L CB -0.202 41.452 42.059 -0.675 0.000 0.908 58 L HN 0.058 nan 8.230 nan 0.000 0.437 59 V N 0.038 119.895 119.914 -0.095 0.000 2.295 59 V HA -0.337 3.783 4.120 0.000 0.000 0.246 59 V C 2.166 178.285 176.094 0.041 0.000 1.049 59 V CA 2.274 64.647 62.300 0.121 0.000 1.024 59 V CB -0.443 31.492 31.823 0.187 0.000 0.648 59 V HN 0.508 nan 8.190 nan 0.000 0.447 60 D N -0.184 120.209 120.400 -0.010 0.000 2.117 60 D HA -0.165 4.475 4.640 0.000 0.000 0.198 60 D C 2.133 178.389 176.300 -0.073 0.000 0.982 60 D CA 1.458 55.443 54.000 -0.025 0.000 0.828 60 D CB -0.048 40.734 40.800 -0.030 0.000 0.967 60 D HN 0.553 nan 8.370 nan 0.000 0.464 61 E N -0.377 119.736 120.200 -0.144 0.000 2.107 61 E HA -0.050 4.300 4.350 0.000 0.000 0.191 61 E C 2.164 178.641 176.600 -0.205 0.000 0.982 61 E CA 0.597 56.831 56.400 -0.277 0.000 0.809 61 E CB 0.095 29.544 29.700 -0.418 0.000 0.756 61 E HN 0.431 nan 8.360 nan 0.000 0.459 62 I N -0.262 120.250 120.570 -0.096 0.000 2.876 62 I HA 0.007 4.177 4.170 0.000 0.000 0.264 62 I C 1.570 177.788 176.117 0.167 0.000 1.204 62 I CA 0.593 61.894 61.300 0.001 0.000 1.485 62 I CB 0.012 37.860 38.000 -0.253 0.000 1.103 62 I HN 0.273 nan 8.210 nan 0.000 0.446 63 G N 1.508 110.359 108.800 0.086 0.000 2.162 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 63 G C 0.095 175.061 174.900 0.110 0.000 0.976 63 G CA 0.382 45.536 45.100 0.091 0.000 0.655 63 G HN 0.327 nan 8.290 nan 0.000 0.533 64 V N -1.474 118.525 119.914 0.140 0.000 3.258 64 V HA 0.871 4.991 4.120 0.000 0.000 0.299 64 V C 0.583 176.800 176.094 0.206 0.000 1.376 64 V CA 1.248 63.639 62.300 0.152 0.000 1.063 64 V CB 1.727 33.633 31.823 0.137 0.000 1.103 64 V HN 2.413 nan 8.190 nan 0.000 0.451 65 G N 2.062 110.952 108.800 0.150 0.000 2.685 65 G HA2 0.173 4.133 3.960 0.000 0.000 0.387 65 G HA3 0.173 4.133 3.960 0.000 0.000 0.387 65 G C -1.319 173.648 174.900 0.111 0.000 1.324 65 G CA 0.513 45.616 45.100 0.006 0.000 0.878 65 G HN 2.433 nan 8.290 nan 0.000 0.527 66 Y N -3.976 116.219 120.300 -0.175 0.000 2.689 66 Y HA 0.734 5.285 4.550 0.000 0.000 0.333 66 Y C -0.477 175.382 175.900 -0.069 0.000 1.208 66 Y CA -1.414 56.658 58.100 -0.046 0.000 1.055 66 Y CB 0.933 39.375 38.460 -0.030 0.000 1.304 66 Y HN 0.886 nan 8.280 nan 0.000 0.455 67 V N 2.760 122.765 119.914 0.151 0.000 2.435 67 V HA 0.646 4.766 4.120 0.000 0.000 0.290 67 V C -0.498 175.701 176.094 0.176 0.000 1.030 67 V CA -0.695 61.659 62.300 0.089 0.000 0.881 67 V CB 1.236 33.142 31.823 0.137 0.000 0.983 67 V HN 0.835 nan 8.190 nan 0.000 0.445 68 R N 2.364 122.923 120.500 0.099 0.000 2.589 68 R HA 0.593 4.933 4.340 0.000 0.000 0.293 68 R C -0.701 175.648 176.300 0.083 0.000 0.963 68 R CA -0.602 55.584 56.100 0.144 0.000 0.905 68 R CB 1.383 31.783 30.300 0.166 0.000 1.144 68 R HN 0.636 nan 8.270 nan 0.000 0.459 69 D N 2.225 122.673 120.400 0.080 0.000 2.198 69 D HA 0.223 4.863 4.640 0.000 0.000 0.245 69 D C -0.542 175.786 176.300 0.047 0.000 1.079 69 D CA -0.606 53.429 54.000 0.060 0.000 0.854 69 D CB 0.964 41.800 40.800 0.059 0.000 1.148 69 D HN 0.803 nan 8.370 nan 0.000 0.456 70 R N 2.676 123.198 120.500 0.037 0.000 2.647 70 R HA 0.475 4.815 4.340 0.000 0.000 0.295 70 R C 0.705 177.019 176.300 0.024 0.000 1.267 70 R CA -0.473 55.644 56.100 0.028 0.000 1.386 70 R CB 0.374 30.688 30.300 0.022 0.000 1.309 70 R HN 0.567 nan 8.270 nan 0.000 0.692 71 G N 1.378 110.194 108.800 0.027 0.000 2.554 71 G HA2 -0.426 3.534 3.960 0.000 0.000 0.253 71 G HA3 -0.426 3.534 3.960 0.000 0.000 0.253 71 G C 0.796 175.712 174.900 0.026 0.000 1.172 71 G CA 0.217 45.332 45.100 0.024 0.000 0.950 71 G HN 0.612 nan 8.290 nan 0.000 0.557 72 S N -0.442 115.271 115.700 0.021 0.000 2.515 72 S HA 0.414 4.884 4.470 0.000 0.000 0.231 72 S C 0.859 175.471 174.600 0.021 0.000 0.987 72 S CA 1.523 59.736 58.200 0.021 0.000 0.936 72 S CB 0.136 63.345 63.200 0.016 0.000 0.766 72 S HN 1.456 nan 8.310 nan 0.000 0.528 73 V N 0.698 120.623 119.914 0.019 0.000 2.914 73 V HA 0.670 4.790 4.120 0.000 0.000 0.314 73 V C -0.299 175.809 176.094 0.023 0.000 1.084 73 V CA -0.657 61.652 62.300 0.016 0.000 0.963 73 V CB 2.193 34.019 31.823 0.004 0.000 1.025 73 V HN 0.314 nan 8.190 nan 0.000 0.432 74 S N 1.411 117.126 115.700 0.026 0.000 2.632 74 S HA 0.742 5.212 4.470 0.000 0.000 0.289 74 S C -1.630 172.986 174.600 0.027 0.000 1.115 74 S CA -0.759 57.462 58.200 0.034 0.000 0.889 74 S CB 1.999 65.230 63.200 0.052 0.000 1.116 74 S HN 0.876 nan 8.310 nan 0.000 0.486 75 D N 0.449 120.860 120.400 0.019 0.000 2.879 75 D HA 0.337 4.977 4.640 0.000 0.000 0.236 75 D C -1.619 174.665 176.300 -0.026 0.000 1.171 75 D CA -0.449 53.547 54.000 -0.007 0.000 0.868 75 D CB 1.140 41.904 40.800 -0.060 0.000 1.598 75 D HN 0.459 nan 8.370 nan 0.000 0.497 76 Y N 2.335 122.574 120.300 -0.101 0.000 2.327 76 Y HA 0.583 5.133 4.550 -0.000 0.000 0.336 76 Y C -1.215 174.550 175.900 -0.225 0.000 1.035 76 Y CA -0.332 57.687 58.100 -0.135 0.000 1.165 76 Y CB 0.432 38.855 38.460 -0.060 0.000 1.181 76 Y HN 0.344 nan 8.280 nan 0.000 0.494 77 I N 7.394 127.306 120.570 -1.097 0.000 2.569 77 I HA 0.361 4.531 4.170 0.000 0.000 0.296 77 I C -1.511 174.005 176.117 -1.002 0.000 1.028 77 I CA -1.204 59.547 61.300 -0.915 0.000 1.082 77 I CB 2.052 39.553 38.000 -0.830 0.000 1.264 77 I HN 0.561 nan 8.210 nan 0.000 0.429 78 L N 4.854 125.813 121.223 -0.440 0.000 2.491 78 L HA 0.440 4.780 4.340 0.000 0.000 0.267 78 L C -0.245 176.646 176.870 0.035 0.000 0.971 78 L CA 0.577 55.327 54.840 -0.150 0.000 0.857 78 L CB 1.769 43.891 42.059 0.104 0.000 1.226 78 L HN 0.554 nan 8.230 nan 0.000 0.408 79 S N 1.578 117.310 115.700 0.052 0.000 2.593 79 S HA 0.230 4.700 4.470 0.000 0.000 0.235 79 S C -0.028 174.646 174.600 0.123 0.000 1.059 79 S CA -0.208 58.053 58.200 0.101 0.000 0.953 79 S CB 0.224 63.483 63.200 0.099 0.000 0.897 79 S HN 0.711 nan 8.310 nan 0.000 0.507 80 E N 2.012 122.286 120.200 0.122 0.000 2.614 80 E HA 0.001 4.351 4.350 0.000 0.000 0.245 80 E C 0.593 177.275 176.600 0.135 0.000 1.039 80 E CA -0.069 56.404 56.400 0.123 0.000 0.948 80 E CB 0.134 29.904 29.700 0.116 0.000 0.937 80 E HN 0.389 nan 8.360 nan 0.000 0.498 81 I N 3.177 123.827 120.570 0.133 0.000 2.145 81 I HA -0.382 3.788 4.170 0.000 0.000 0.244 81 I C 2.386 178.602 176.117 0.165 0.000 1.075 81 I CA 1.380 62.768 61.300 0.147 0.000 1.332 81 I CB -0.356 37.723 38.000 0.131 0.000 1.033 81 I HN 0.391 nan 8.210 nan 0.000 0.410 82 K N 0.986 121.468 120.400 0.136 0.000 2.001 82 K HA -0.100 4.220 4.320 0.000 0.000 0.208 82 K C -0.575 176.133 176.600 0.180 0.000 1.048 82 K CA 1.625 57.993 56.287 0.135 0.000 0.932 82 K CB -1.362 31.193 32.500 0.090 0.000 0.715 82 K HN 0.130 nan 8.250 nan 0.000 0.437 83 P HA -0.117 nan 4.420 nan 0.000 0.218 83 P C 1.107 178.553 177.300 0.245 0.000 1.149 83 P CA 0.761 63.978 63.100 0.196 0.000 0.817 83 P CB 0.060 31.858 31.700 0.162 0.000 0.785 84 L N -1.032 120.325 121.223 0.222 0.000 2.056 84 L HA -0.166 4.174 4.340 0.000 0.000 0.207 84 L C 2.402 179.403 176.870 0.218 0.000 1.078 84 L CA 1.940 56.921 54.840 0.234 0.000 0.749 84 L CB -1.431 40.750 42.059 0.204 0.000 0.901 84 L HN 0.067 nan 8.230 nan 0.000 0.433 85 H N -0.614 118.537 119.070 0.134 0.000 2.326 85 H HA -0.175 4.380 4.556 -0.000 0.000 0.301 85 H C 2.047 177.434 175.328 0.099 0.000 1.081 85 H CA 1.895 58.000 56.048 0.095 0.000 1.334 85 H CB -0.019 29.791 29.762 0.079 0.000 1.385 85 H HN 0.476 nan 8.280 nan 0.000 0.504 86 N N 0.104 118.990 118.700 0.311 0.000 2.104 86 N HA -0.191 4.549 4.740 0.000 0.000 0.190 86 N C 1.967 177.638 175.510 0.269 0.000 1.024 86 N CA 1.551 54.765 53.050 0.273 0.000 0.853 86 N CB -0.652 37.991 38.487 0.259 0.000 1.008 86 N HN 0.259 nan 8.380 nan 0.000 0.424 87 F N 0.816 120.849 119.950 0.138 0.000 2.084 87 F HA 0.082 4.609 4.527 0.000 0.000 0.296 87 F C 1.897 177.638 175.800 -0.099 0.000 1.111 87 F CA 1.153 59.185 58.000 0.053 0.000 1.224 87 F CB -0.517 38.434 39.000 -0.082 0.000 0.991 87 F HN 0.055 nan 8.300 nan 0.000 0.471 88 L N -0.398 120.621 121.223 -0.340 0.000 2.131 88 L HA -0.220 4.120 4.340 0.000 0.000 0.210 88 L C 2.310 178.954 176.870 -0.376 0.000 1.092 88 L CA 1.640 56.200 54.840 -0.466 0.000 0.759 88 L CB -1.136 40.779 42.059 -0.240 0.000 0.903 88 L HN 0.190 nan 8.230 nan 0.000 0.435 89 T N -0.777 113.602 114.554 -0.291 0.000 2.720 89 T HA -0.241 4.109 4.350 0.000 0.000 0.268 89 T C 1.890 176.476 174.700 -0.190 0.000 1.037 89 T CA 1.434 63.394 62.100 -0.233 0.000 1.144 89 T CB -0.099 68.681 68.868 -0.148 0.000 0.864 89 T HN 0.427 nan 8.240 nan 0.000 0.444 90 Q N -0.257 119.454 119.800 -0.147 0.000 2.212 90 Q HA 0.142 4.482 4.340 0.000 0.000 0.199 90 Q C 2.238 178.134 176.000 -0.173 0.000 0.950 90 Q CA 0.572 56.328 55.803 -0.077 0.000 0.863 90 Q CB -0.135 28.689 28.738 0.143 0.000 0.944 90 Q HN 0.314 nan 8.270 nan 0.000 0.465 91 L N 0.979 121.968 121.223 -0.389 0.000 2.072 91 L HA -0.172 4.168 4.340 0.000 0.000 0.205 91 L C 2.459 179.157 176.870 -0.287 0.000 1.079 91 L CA 1.605 56.214 54.840 -0.385 0.000 0.752 91 L CB -0.542 41.021 42.059 -0.827 0.000 0.906 91 L HN 0.181 nan 8.230 nan 0.000 0.436 92 Q N 0.551 120.154 119.800 -0.328 0.000 2.165 92 Q HA -0.232 4.108 4.340 0.000 0.000 0.215 92 Q C -0.677 175.145 176.000 -0.298 0.000 1.010 92 Q CA 3.019 58.661 55.803 -0.268 0.000 0.896 92 Q CB -1.737 26.852 28.738 -0.248 0.000 0.956 92 Q HN 0.420 nan 8.270 nan 0.000 0.413 93 P HA -0.115 nan 4.420 nan 0.000 0.225 93 P C 0.615 177.578 177.300 -0.561 0.000 1.148 93 P CA 1.072 63.825 63.100 -0.578 0.000 0.779 93 P CB -0.349 30.879 31.700 -0.787 0.000 0.780 94 F N -0.969 118.931 119.950 -0.083 0.000 2.695 94 F HA 0.246 4.774 4.527 0.001 0.000 0.303 94 F C 1.477 177.234 175.800 -0.071 0.000 1.091 94 F CA -0.543 57.415 58.000 -0.069 0.000 1.300 94 F CB -0.645 38.313 39.000 -0.070 0.000 1.071 94 F HN -0.247 nan 8.300 nan 0.000 0.578 95 L N 0.974 122.208 121.223 0.020 0.000 2.397 95 L HA 0.181 4.521 4.340 0.000 0.000 0.271 95 L C 1.139 178.000 176.870 -0.015 0.000 1.148 95 L CA 0.144 54.982 54.840 -0.003 0.000 0.825 95 L CB 1.147 43.183 42.059 -0.038 0.000 1.117 95 L HN 0.094 nan 8.230 nan 0.000 0.456 96 K N 2.287 122.679 120.400 -0.013 0.000 2.474 96 K HA 0.239 4.559 4.320 0.000 0.000 0.202 96 K C 1.275 177.858 176.600 -0.029 0.000 1.248 96 K CA 0.162 56.437 56.287 -0.020 0.000 0.946 96 K CB 0.677 33.169 32.500 -0.014 0.000 1.102 96 K HN 0.510 nan 8.250 nan 0.000 0.541 97 L N 0.263 121.468 121.223 -0.030 0.000 2.500 97 L HA 0.154 4.494 4.340 0.000 0.000 0.219 97 L C 0.906 177.758 176.870 -0.030 0.000 1.057 97 L CA 0.557 55.377 54.840 -0.033 0.000 0.854 97 L CB 0.333 42.369 42.059 -0.040 0.000 1.078 97 L HN -0.066 nan 8.230 nan 0.000 0.480 98 K N -0.265 120.122 120.400 -0.023 0.000 2.618 98 K HA 0.107 4.427 4.320 0.000 0.000 0.207 98 K C 1.196 177.782 176.600 -0.023 0.000 1.058 98 K CA -0.135 56.144 56.287 -0.014 0.000 1.086 98 K CB 0.817 33.323 32.500 0.011 0.000 0.827 98 K HN 0.098 nan 8.250 nan 0.000 0.481 99 Q N 1.798 121.573 119.800 -0.042 0.000 2.049 99 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 99 Q C 1.292 177.249 176.000 -0.072 0.000 0.971 99 Q CA 1.557 57.320 55.803 -0.067 0.000 0.833 99 Q CB 0.260 28.953 28.738 -0.075 0.000 0.896 99 Q HN 0.173 nan 8.270 nan 0.000 0.434 100 K N 0.279 120.640 120.400 -0.065 0.000 2.044 100 K HA -0.222 4.098 4.320 0.000 0.000 0.210 100 K C 2.265 178.822 176.600 -0.071 0.000 1.049 100 K CA 1.850 58.093 56.287 -0.074 0.000 0.927 100 K CB -0.136 32.325 32.500 -0.065 0.000 0.713 100 K HN 0.410 nan 8.250 nan 0.000 0.443 101 Q N 0.451 120.223 119.800 -0.045 0.000 2.167 101 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 101 Q C 2.102 178.087 176.000 -0.025 0.000 0.970 101 Q CA 1.524 57.311 55.803 -0.028 0.000 0.855 101 Q CB -0.384 28.352 28.738 -0.003 0.000 0.911 101 Q HN 0.280 nan 8.270 nan 0.000 0.438 102 A N 2.116 124.916 122.820 -0.033 0.000 1.877 102 A HA -0.211 4.109 4.320 0.000 0.000 0.216 102 A C 1.925 179.459 177.584 -0.083 0.000 1.186 102 A CA 1.601 53.610 52.037 -0.047 0.000 0.620 102 A CB -0.925 18.026 19.000 -0.082 0.000 0.822 102 A HN 0.581 nan 8.150 nan 0.000 0.443 103 N N -0.323 118.315 118.700 -0.103 0.000 2.166 103 N HA -0.080 4.660 4.740 0.000 0.000 0.186 103 N C 1.619 177.053 175.510 -0.128 0.000 1.019 103 N CA 1.170 54.146 53.050 -0.123 0.000 0.856 103 N CB -0.256 38.153 38.487 -0.130 0.000 0.993 103 N HN 0.435 nan 8.380 nan 0.000 0.426 104 L N 0.293 121.443 121.223 -0.122 0.000 2.056 104 L HA -0.121 4.219 4.340 0.000 0.000 0.207 104 L C 2.165 179.002 176.870 -0.055 0.000 1.078 104 L CA 0.677 55.430 54.840 -0.145 0.000 0.749 104 L CB -0.307 41.685 42.059 -0.111 0.000 0.901 104 L HN 0.066 nan 8.230 nan 0.000 0.433 105 V N -0.282 119.624 119.914 -0.013 0.000 2.295 105 V HA -0.291 3.829 4.120 0.000 0.000 0.246 105 V C 2.448 178.567 176.094 0.041 0.000 1.049 105 V CA 1.313 63.636 62.300 0.038 0.000 1.024 105 V CB -0.409 31.444 31.823 0.050 0.000 0.648 105 V HN 0.269 nan 8.190 nan 0.000 0.447 106 L N 0.072 121.281 121.223 -0.022 0.000 2.042 106 L HA -0.211 4.129 4.340 0.000 0.000 0.210 106 L C 2.382 179.294 176.870 0.071 0.000 1.076 106 L CA 2.071 56.894 54.840 -0.028 0.000 0.749 106 L CB -1.431 40.529 42.059 -0.164 0.000 0.893 106 L HN 0.402 nan 8.230 nan 0.000 0.432 107 K N -0.135 120.269 120.400 0.006 0.000 2.057 107 K HA -0.158 4.162 4.320 0.000 0.000 0.207 107 K C 2.187 178.872 176.600 0.141 0.000 1.049 107 K CA 1.179 57.474 56.287 0.014 0.000 0.931 107 K CB -0.048 32.347 32.500 -0.176 0.000 0.714 107 K HN 0.196 nan 8.250 nan 0.000 0.440 108 I N 0.930 121.607 120.570 0.179 0.000 2.179 108 I HA -0.306 3.864 4.170 0.000 0.000 0.242 108 I C 2.219 178.448 176.117 0.186 0.000 1.088 108 I CA 1.212 62.669 61.300 0.260 0.000 1.357 108 I CB -0.205 37.926 38.000 0.217 0.000 1.051 108 I HN 0.195 nan 8.210 nan 0.000 0.409 109 I N 0.647 121.321 120.570 0.175 0.000 2.151 109 I HA -0.330 3.840 4.170 0.000 0.000 0.243 109 I C 2.308 178.516 176.117 0.151 0.000 1.080 109 I CA 1.713 63.121 61.300 0.180 0.000 1.339 109 I CB -0.438 37.715 38.000 0.255 0.000 1.039 109 I HN 0.282 nan 8.210 nan 0.000 0.409 110 E N 0.015 120.311 120.200 0.160 0.000 2.268 110 E HA -0.197 4.153 4.350 0.000 0.000 0.195 110 E C 1.759 178.421 176.600 0.104 0.000 0.995 110 E CA 0.647 57.110 56.400 0.105 0.000 0.836 110 E CB 0.074 29.843 29.700 0.115 0.000 0.763 110 E HN 0.443 nan 8.360 nan 0.000 0.491 111 Q N -0.164 119.717 119.800 0.136 0.000 2.282 111 Q HA 0.127 4.467 4.340 0.000 0.000 0.206 111 Q C 1.898 177.966 176.000 0.114 0.000 0.878 111 Q CA -0.003 55.877 55.803 0.129 0.000 0.944 111 Q CB 0.567 29.408 28.738 0.173 0.000 1.100 111 Q HN 0.373 nan 8.270 nan 0.000 0.509 112 L N 1.773 123.069 121.223 0.120 0.000 1.955 112 L HA -0.183 4.157 4.340 0.000 0.000 0.213 112 L C -0.354 176.601 176.870 0.142 0.000 1.072 112 L CA 1.806 56.726 54.840 0.134 0.000 0.755 112 L CB -1.883 40.257 42.059 0.135 0.000 0.888 112 L HN 0.150 nan 8.230 nan 0.000 0.432 113 P HA -0.201 nan 4.420 nan 0.000 0.216 113 P C 1.760 179.127 177.300 0.112 0.000 1.150 113 P CA 1.936 65.099 63.100 0.104 0.000 0.843 113 P CB 0.042 31.786 31.700 0.073 0.000 0.787 114 S N 0.224 115.986 115.700 0.103 0.000 2.338 114 S HA -0.100 4.370 4.470 0.000 0.000 0.218 114 S C 2.199 176.871 174.600 0.122 0.000 1.032 114 S CA 1.463 59.721 58.200 0.096 0.000 0.999 114 S CB -1.130 62.118 63.200 0.080 0.000 0.905 114 S HN 0.152 nan 8.310 nan 0.000 0.439 115 A N 0.839 123.737 122.820 0.130 0.000 2.070 115 A HA -0.001 4.319 4.320 0.000 0.000 0.220 115 A C 1.930 179.723 177.584 0.348 0.000 1.159 115 A CA 1.517 53.652 52.037 0.163 0.000 0.656 115 A CB -0.560 18.493 19.000 0.089 0.000 0.800 115 A HN 0.624 nan 8.150 nan 0.000 0.453 116 K N -0.254 120.350 120.400 0.339 0.000 2.706 116 K HA 0.074 4.394 4.320 0.000 0.000 0.217 116 K C 0.464 177.254 176.600 0.316 0.000 1.019 116 K CA 0.573 57.097 56.287 0.395 0.000 1.181 116 K CB -0.160 32.491 32.500 0.250 0.000 0.940 116 K HN 0.586 nan 8.250 nan 0.000 0.491 117 E N -1.597 118.805 120.200 0.336 0.000 2.617 117 E HA 0.043 4.393 4.350 0.000 0.000 0.208 117 E C -0.842 175.924 176.600 0.276 0.000 0.888 117 E CA -0.167 56.377 56.400 0.241 0.000 1.485 117 E CB 1.214 30.996 29.700 0.136 0.000 1.482 117 E HN 0.063 nan 8.360 nan 0.000 0.813 118 S N 0.813 116.656 115.700 0.238 0.000 2.519 118 S HA 0.321 4.791 4.470 0.000 0.000 0.309 118 S C -2.361 172.197 174.600 -0.070 0.000 1.100 118 S CA -1.903 56.369 58.200 0.120 0.000 1.059 118 S CB 1.202 64.431 63.200 0.049 0.000 1.008 118 S HN -0.224 nan 8.310 nan 0.000 0.478 119 P HA -0.038 nan 4.420 nan 0.000 0.221 119 P C 0.369 177.517 177.300 -0.253 0.000 1.145 119 P CA 0.988 63.861 63.100 -0.378 0.000 0.795 119 P CB 0.174 31.836 31.700 -0.063 0.000 0.775 120 D N -1.423 118.895 120.400 -0.137 0.000 2.277 120 D HA -0.001 4.639 4.640 0.000 0.000 0.209 120 D C 1.746 177.959 176.300 -0.145 0.000 0.970 120 D CA 0.692 54.620 54.000 -0.120 0.000 0.874 120 D CB 0.069 40.825 40.800 -0.074 0.000 0.982 120 D HN 0.177 nan 8.370 nan 0.000 0.504 121 K N 0.152 120.485 120.400 -0.111 0.000 2.103 121 K HA -0.065 4.255 4.320 0.000 0.000 0.204 121 K C 1.916 178.418 176.600 -0.163 0.000 1.052 121 K CA 0.438 56.658 56.287 -0.111 0.000 0.945 121 K CB -0.070 32.415 32.500 -0.025 0.000 0.722 121 K HN -0.026 nan 8.250 nan 0.000 0.443 122 F N 1.052 120.810 119.950 -0.321 0.000 2.134 122 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 122 F C 1.768 177.351 175.800 -0.361 0.000 1.097 122 F CA 1.010 58.795 58.000 -0.358 0.000 1.264 122 F CB -0.052 38.539 39.000 -0.681 0.000 1.001 122 F HN -0.020 nan 8.300 nan 0.000 0.479 123 L N 0.749 121.821 121.223 -0.251 0.000 2.141 123 L HA -0.179 4.161 4.340 0.000 0.000 0.209 123 L C 2.254 178.872 176.870 -0.420 0.000 1.094 123 L CA 1.955 56.619 54.840 -0.293 0.000 0.763 123 L CB -1.149 40.802 42.059 -0.180 0.000 0.908 123 L HN 0.369 nan 8.230 nan 0.000 0.437 124 E N -0.803 119.120 120.200 -0.462 0.000 2.047 124 E HA -0.174 4.176 4.350 0.000 0.000 0.191 124 E C 2.156 178.074 176.600 -1.137 0.000 0.987 124 E CA 1.453 57.440 56.400 -0.689 0.000 0.799 124 E CB 0.197 29.548 29.700 -0.582 0.000 0.752 124 E HN 0.310 nan 8.360 nan 0.000 0.449 125 V N 0.719 120.065 119.914 -0.946 0.000 2.332 125 V HA -0.337 3.783 4.120 0.000 0.000 0.248 125 V C 2.526 178.223 176.094 -0.661 0.000 1.055 125 V CA 1.650 63.383 62.300 -0.944 0.000 1.038 125 V CB -0.562 30.952 31.823 -0.516 0.000 0.651 125 V HN 0.534 nan 8.190 nan 0.000 0.450 126 C N -0.246 118.676 119.300 -0.631 0.000 2.410 126 C HA -0.157 4.303 4.460 0.000 0.000 0.281 126 C C 2.918 177.743 174.990 -0.276 0.000 1.318 126 C CA 1.639 60.390 59.018 -0.445 0.000 1.776 126 C CB -1.373 26.089 27.740 -0.464 0.000 1.942 126 C HN 0.624 nan 8.230 nan 0.000 0.508 127 T N -0.584 113.757 114.554 -0.355 0.000 2.915 127 T HA -0.160 4.190 4.350 0.000 0.000 0.269 127 T C 1.547 176.342 174.700 0.160 0.000 1.071 127 T CA 1.187 63.191 62.100 -0.161 0.000 1.132 127 T CB -0.191 68.516 68.868 -0.267 0.000 0.878 127 T HN 0.744 nan 8.240 nan 0.000 0.479 128 W N 0.670 121.914 121.300 -0.093 0.000 2.381 128 W HA -0.078 4.581 4.660 -0.002 0.000 0.301 128 W C 2.339 178.819 176.519 -0.065 0.000 1.205 128 W CA -0.227 57.076 57.345 -0.070 0.000 1.285 128 W CB -0.479 28.941 29.460 -0.067 0.000 1.133 128 W HN -0.012 nan 8.180 nan 0.000 0.521 129 V N 0.971 120.980 119.914 0.158 0.000 2.332 129 V HA -0.337 3.783 4.120 0.000 0.000 0.248 129 V C 1.771 177.892 176.094 0.045 0.000 1.055 129 V CA 2.121 64.457 62.300 0.061 0.000 1.038 129 V CB -0.981 30.830 31.823 -0.019 0.000 0.651 129 V HN 0.094 nan 8.190 nan 0.000 0.450 130 D N -0.206 120.215 120.400 0.035 0.000 2.106 130 D HA -0.219 4.421 4.640 0.000 0.000 0.191 130 D C 2.347 178.671 176.300 0.040 0.000 0.997 130 D CA 1.552 55.567 54.000 0.025 0.000 0.834 130 D CB -0.355 40.456 40.800 0.018 0.000 0.956 130 D HN 0.544 nan 8.370 nan 0.000 0.448 131 Q N -0.064 119.780 119.800 0.073 0.000 2.096 131 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 131 Q C 2.516 178.529 176.000 0.022 0.000 0.982 131 Q CA 0.896 56.728 55.803 0.047 0.000 0.850 131 Q CB -0.117 28.653 28.738 0.053 0.000 0.901 131 Q HN 0.375 nan 8.270 nan 0.000 0.422 132 I N 0.534 121.122 120.570 0.030 0.000 2.179 132 I HA -0.307 3.863 4.170 0.000 0.000 0.242 132 I C 2.462 178.585 176.117 0.010 0.000 1.088 132 I CA 1.032 62.342 61.300 0.016 0.000 1.357 132 I CB -0.499 37.518 38.000 0.029 0.000 1.051 132 I HN 0.189 nan 8.210 nan 0.000 0.409 133 A N 0.790 123.618 122.820 0.013 0.000 1.908 133 A HA -0.215 4.105 4.320 0.000 0.000 0.218 133 A C 2.540 180.124 177.584 0.000 0.000 1.181 133 A CA 2.026 54.067 52.037 0.005 0.000 0.627 133 A CB -0.897 18.106 19.000 0.005 0.000 0.818 133 A HN 0.461 nan 8.150 nan 0.000 0.445 134 A N -0.424 122.398 122.820 0.002 0.000 1.933 134 A HA -0.039 4.281 4.320 0.000 0.000 0.218 134 A C 2.139 179.718 177.584 -0.008 0.000 1.175 134 A CA 1.514 53.549 52.037 -0.002 0.000 0.628 134 A CB -0.545 18.456 19.000 0.001 0.000 0.814 134 A HN 0.490 nan 8.150 nan 0.000 0.444 135 L N -0.438 120.780 121.223 -0.009 0.000 2.156 135 L HA -0.065 4.275 4.340 0.000 0.000 0.208 135 L C 0.682 177.542 176.870 -0.016 0.000 1.095 135 L CA 0.131 54.961 54.840 -0.015 0.000 0.770 135 L CB -0.557 41.491 42.059 -0.019 0.000 0.914 135 L HN 0.325 nan 8.230 nan 0.000 0.439 136 N N 0.039 118.731 118.700 -0.013 0.000 2.379 136 N HA 0.036 4.776 4.740 0.000 0.000 0.260 136 N C -0.258 175.240 175.510 -0.018 0.000 1.254 136 N CA -0.143 52.897 53.050 -0.017 0.000 0.958 136 N CB 0.298 38.777 38.487 -0.013 0.000 1.208 136 N HN -0.064 nan 8.380 nan 0.000 0.532 137 D N -0.126 120.260 120.400 -0.023 0.000 2.741 137 D HA 0.000 4.640 4.640 0.000 0.000 0.233 137 D C -0.178 176.110 176.300 -0.019 0.000 1.160 137 D CA 0.138 54.125 54.000 -0.022 0.000 1.003 137 D CB -0.413 40.370 40.800 -0.028 0.000 1.064 137 D HN 0.172 nan 8.370 nan 0.000 0.503 138 S N 0.732 116.423 115.700 -0.014 0.000 2.516 138 S HA 0.060 4.530 4.470 0.000 0.000 0.282 138 S C 1.121 175.715 174.600 -0.011 0.000 1.286 138 S CA 0.166 58.359 58.200 -0.011 0.000 1.066 138 S CB 0.658 63.854 63.200 -0.007 0.000 0.884 138 S HN 0.247 nan 8.310 nan 0.000 0.491 139 K N 1.768 122.162 120.400 -0.010 0.000 2.544 139 K HA 0.087 4.407 4.320 0.000 0.000 0.213 139 K C 0.757 177.354 176.600 -0.006 0.000 1.392 139 K CA 0.398 56.679 56.287 -0.009 0.000 0.980 139 K CB 0.727 33.220 32.500 -0.011 0.000 1.177 139 K HN 0.698 nan 8.250 nan 0.000 0.570 140 T N -1.111 113.440 114.554 -0.005 0.000 3.380 140 T HA 0.297 4.647 4.350 0.000 0.000 0.289 140 T C -0.116 174.584 174.700 0.001 0.000 1.012 140 T CA -0.591 61.508 62.100 -0.002 0.000 0.944 140 T CB 0.117 68.983 68.868 -0.002 0.000 1.172 140 T HN -0.092 nan 8.240 nan 0.000 0.502 141 R N 0.990 121.491 120.500 0.000 0.000 2.490 141 R HA 0.474 4.814 4.340 0.000 0.000 0.280 141 R C 0.642 176.945 176.300 0.005 0.000 1.077 141 R CA -0.171 55.931 56.100 0.003 0.000 1.065 141 R CB 0.656 30.957 30.300 0.001 0.000 1.003 141 R HN 0.280 nan 8.270 nan 0.000 0.470 142 K N 0.688 121.094 120.400 0.010 0.000 2.431 142 K HA 0.139 4.459 4.320 0.000 0.000 0.213 142 K C -0.159 176.452 176.600 0.018 0.000 1.258 142 K CA 0.152 56.448 56.287 0.014 0.000 0.845 142 K CB 0.360 32.872 32.500 0.019 0.000 1.498 142 K HN 0.458 nan 8.250 nan 0.000 0.451 143 T N 3.191 117.761 114.554 0.027 0.000 2.752 143 T HA 0.127 4.477 4.350 0.000 0.000 0.295 143 T C 0.113 174.812 174.700 -0.002 0.000 0.923 143 T CA -0.046 62.074 62.100 0.033 0.000 1.112 143 T CB 0.687 69.601 68.868 0.077 0.000 0.884 143 T HN 0.348 nan 8.240 nan 0.000 0.525 144 T N -0.935 113.606 114.554 -0.023 0.000 2.910 144 T HA 0.456 4.806 4.350 0.000 0.000 0.287 144 T C 1.718 176.366 174.700 -0.087 0.000 1.050 144 T CA -0.291 61.781 62.100 -0.046 0.000 1.011 144 T CB 1.376 70.226 68.868 -0.030 0.000 1.195 144 T HN 0.341 nan 8.240 nan 0.000 0.540 145 S N -0.228 115.411 115.700 -0.102 0.000 2.399 145 S HA -0.173 4.297 4.470 0.000 0.000 0.231 145 S C 1.761 176.298 174.600 -0.105 0.000 1.022 145 S CA 1.517 59.633 58.200 -0.140 0.000 0.983 145 S CB -0.832 62.278 63.200 -0.151 0.000 0.803 145 S HN 0.798 nan 8.310 nan 0.000 0.480 146 E N 1.785 121.943 120.200 -0.069 0.000 2.058 146 E HA -0.134 4.216 4.350 0.000 0.000 0.194 146 E C 2.325 178.903 176.600 -0.037 0.000 0.997 146 E CA 2.119 58.492 56.400 -0.046 0.000 0.801 146 E CB -0.755 28.928 29.700 -0.029 0.000 0.746 146 E HN 0.868 nan 8.360 nan 0.000 0.450 147 T N -2.371 112.162 114.554 -0.034 0.000 2.867 147 T HA -0.080 4.270 4.350 0.000 0.000 0.268 147 T C 1.931 176.618 174.700 -0.021 0.000 1.057 147 T CA 1.138 63.234 62.100 -0.007 0.000 1.136 147 T CB -0.535 68.345 68.868 0.020 0.000 0.874 147 T HN 0.014 nan 8.240 nan 0.000 0.466 148 V N 1.509 121.347 119.914 -0.127 0.000 2.759 148 V HA 0.018 4.138 4.120 0.000 0.000 0.256 148 V C 2.493 178.556 176.094 -0.051 0.000 1.080 148 V CA 1.363 63.530 62.300 -0.222 0.000 1.101 148 V CB -0.972 30.675 31.823 -0.293 0.000 0.698 148 V HN 0.458 nan 8.190 nan 0.000 0.477 149 R N 0.738 121.213 120.500 -0.041 0.000 2.514 149 R HA 0.081 4.421 4.340 0.000 0.000 0.216 149 R C 1.473 177.780 176.300 0.012 0.000 1.295 149 R CA 0.558 56.647 56.100 -0.019 0.000 1.246 149 R CB -0.365 29.917 30.300 -0.030 0.000 1.057 149 R HN 0.497 nan 8.270 nan 0.000 0.490 150 A N -0.586 122.259 122.820 0.042 0.000 2.308 150 A HA 0.093 4.413 4.320 0.000 0.000 0.217 150 A C 1.617 179.245 177.584 0.074 0.000 1.216 150 A CA -0.102 51.973 52.037 0.063 0.000 0.864 150 A CB 0.401 19.459 19.000 0.096 0.000 0.902 150 A HN 0.257 nan 8.150 nan 0.000 0.499 151 V N 1.332 121.289 119.914 0.073 0.000 2.759 151 V HA -0.099 4.021 4.120 0.000 0.000 0.256 151 V C 1.110 177.238 176.094 0.057 0.000 1.080 151 V CA 0.823 63.172 62.300 0.082 0.000 1.101 151 V CB -0.886 30.979 31.823 0.070 0.000 0.698 151 V HN 0.677 nan 8.190 nan 0.000 0.477 152 L N 2.441 123.686 121.223 0.036 0.000 2.515 152 L HA 0.512 4.852 4.340 0.000 0.000 0.281 152 L C -0.477 176.410 176.870 0.028 0.000 1.131 152 L CA 0.409 55.266 54.840 0.027 0.000 0.905 152 L CB -1.430 40.638 42.059 0.015 0.000 1.246 152 L HN 0.572 nan 8.230 nan 0.000 0.463 153 D N 0.000 120.418 120.400 0.030 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.016 54.000 0.026 0.000 0.868 153 D CB 0.000 40.815 40.800 0.024 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683