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 3gbm_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N -0.486 120.690 121.223 -0.078 0.000 2.187 2 L HA -0.009 4.333 4.340 0.003 0.000 0.213 2 L C 2.028 178.615 176.870 -0.471 0.000 1.100 2 L CA 1.397 56.052 54.840 -0.309 0.000 0.765 2 L CB -0.237 41.533 42.059 -0.482 0.000 0.904 2 L HN 0.491 nan 8.230 nan 0.000 0.437 3 F N -1.006 118.940 119.950 -0.005 0.000 2.695 3 F HA 0.271 4.800 4.527 0.003 0.000 0.303 3 F C 1.733 177.550 175.800 0.029 0.000 1.091 3 F CA 0.468 58.471 58.000 0.006 0.000 1.300 3 F CB 0.293 39.289 39.000 -0.007 0.000 1.071 3 F HN 0.090 nan 8.300 nan 0.000 0.578 4 G N 0.394 109.256 108.800 0.104 0.000 2.148 4 G HA2 -0.284 3.678 3.960 0.003 0.000 0.254 4 G HA3 -0.284 3.678 3.960 0.003 0.000 0.254 4 G C 0.921 175.909 174.900 0.146 0.000 0.981 4 G CA 0.459 45.627 45.100 0.114 0.000 0.670 4 G HN 0.566 nan 8.290 nan 0.000 0.528 5 A N -0.560 122.246 122.820 -0.023 0.000 2.010 5 A HA 0.692 5.014 4.320 0.003 0.000 0.210 5 A C 1.106 178.430 177.584 -0.433 0.000 1.479 5 A CA 0.613 52.403 52.037 -0.411 0.000 0.748 5 A CB 0.174 18.988 19.000 -0.311 0.000 1.125 5 A HN 0.669 nan 8.150 nan 0.000 0.522 6 I N 0.800 121.218 120.570 -0.253 0.000 2.598 6 I HA 0.262 4.434 4.170 0.003 0.000 0.284 6 I C 1.178 177.194 176.117 -0.168 0.000 1.140 6 I CA 0.681 61.849 61.300 -0.221 0.000 1.420 6 I CB 0.744 38.653 38.000 -0.151 0.000 1.387 6 I HN 0.628 nan 8.210 nan 0.000 0.553 7 A N 4.428 127.142 122.820 -0.177 0.000 2.822 7 A HA -0.141 4.181 4.320 0.003 0.000 0.287 7 A C 0.752 178.275 177.584 -0.102 0.000 1.479 7 A CA 1.012 52.975 52.037 -0.123 0.000 0.779 7 A CB -2.005 16.940 19.000 -0.090 0.000 1.022 7 A HN 1.075 nan 8.150 nan 0.000 0.532 8 G N -1.429 107.289 108.800 -0.136 0.000 3.495 8 G HA2 0.511 4.473 3.960 0.003 0.000 0.178 8 G HA3 0.511 4.473 3.960 0.003 0.000 0.178 8 G C 0.603 175.464 174.900 -0.065 0.000 1.262 8 G CA 0.248 45.301 45.100 -0.079 0.000 1.096 8 G HN 1.235 nan 8.290 nan 0.000 0.727 9 F N 0.962 120.838 119.950 -0.124 0.000 2.325 9 F HA 0.460 4.990 4.527 0.005 0.000 0.299 9 F C 0.766 176.472 175.800 -0.155 0.000 1.090 9 F CA -0.073 57.841 58.000 -0.144 0.000 1.392 9 F CB -0.230 38.660 39.000 -0.184 0.000 1.053 9 F HN -0.079 nan 8.300 nan 0.000 0.521 10 I N 2.173 122.267 120.570 -0.792 0.000 2.291 10 I HA 0.316 4.488 4.170 0.003 0.000 0.292 10 I C 0.403 176.341 176.117 -0.297 0.000 1.064 10 I CA 0.058 61.057 61.300 -0.502 0.000 1.269 10 I CB 0.587 38.211 38.000 -0.627 0.000 1.418 10 I HN 0.277 nan 8.210 nan 0.000 0.485 11 E N 5.782 125.883 120.200 -0.165 0.000 2.052 11 E HA 0.561 4.913 4.350 0.003 0.000 0.283 11 E C 0.490 177.025 176.600 -0.108 0.000 1.071 11 E CA -0.126 56.208 56.400 -0.110 0.000 0.851 11 E CB 0.770 30.438 29.700 -0.054 0.000 1.066 11 E HN 1.039 nan 8.360 nan 0.000 0.396 12 G N 1.222 109.943 108.800 -0.132 0.000 2.767 12 G HA2 0.353 4.315 3.960 0.003 0.000 0.686 12 G HA3 0.353 4.315 3.960 0.003 0.000 0.686 12 G C 0.510 175.285 174.900 -0.207 0.000 1.213 12 G CA -0.071 44.956 45.100 -0.123 0.000 0.803 12 G HN 1.371 nan 8.290 nan 0.000 0.603 13 G N 0.013 108.696 108.800 -0.196 0.000 2.535 13 G HA2 0.617 4.579 3.960 0.003 0.000 0.303 13 G HA3 0.617 4.579 3.960 0.003 0.000 0.303 13 G C -0.495 174.352 174.900 -0.088 0.000 1.237 13 G CA -0.717 44.212 45.100 -0.284 0.000 0.986 13 G HN 0.739 nan 8.290 nan 0.000 0.494 14 W N 0.492 121.740 121.300 -0.088 0.000 2.361 14 W HA 0.401 5.062 4.660 0.002 0.000 0.314 14 W C 0.992 177.376 176.519 -0.224 0.000 1.041 14 W CA -0.966 56.279 57.345 -0.166 0.000 1.241 14 W CB 1.136 30.467 29.460 -0.216 0.000 1.279 14 W HN 0.587 nan 8.180 nan 0.000 0.436 15 Q N 1.643 121.449 119.800 0.009 0.000 2.291 15 Q HA -0.073 4.269 4.340 0.003 0.000 0.205 15 Q C 2.023 177.914 176.000 -0.183 0.000 0.970 15 Q CA 1.443 57.207 55.803 -0.066 0.000 0.876 15 Q CB 0.016 28.729 28.738 -0.042 0.000 0.935 15 Q HN 0.776 nan 8.270 nan 0.000 0.455 16 G N 0.982 109.518 108.800 -0.440 0.000 2.422 16 G HA2 -0.155 3.807 3.960 0.003 0.000 0.218 16 G HA3 -0.155 3.807 3.960 0.003 0.000 0.218 16 G C 0.827 175.346 174.900 -0.636 0.000 1.140 16 G CA -0.098 44.554 45.100 -0.747 0.000 0.775 16 G HN 0.233 nan 8.290 nan 0.000 0.545 17 M N 2.261 121.546 119.600 -0.525 0.000 2.193 17 M HA 0.310 4.792 4.480 0.003 0.000 0.342 17 M C 1.115 177.404 176.300 -0.018 0.000 1.413 17 M CA -0.433 54.813 55.300 -0.090 0.000 1.191 17 M CB 1.263 33.987 32.600 0.208 0.000 1.633 17 M HN 0.006 nan 8.290 nan 0.000 0.458 18 V N 0.852 120.763 119.914 -0.005 0.000 3.431 18 V HA 0.110 4.232 4.120 0.003 0.000 0.253 18 V C 1.030 177.110 176.094 -0.024 0.000 1.184 18 V CA 0.724 63.014 62.300 -0.017 0.000 1.104 18 V CB -0.340 31.473 31.823 -0.018 0.000 0.799 18 V HN 0.832 nan 8.190 nan 0.000 0.462 19 D N 1.119 121.518 120.400 -0.001 0.000 2.340 19 D HA 0.397 5.039 4.640 0.003 0.000 0.220 19 D C 0.932 177.189 176.300 -0.071 0.000 1.039 19 D CA 1.116 55.102 54.000 -0.023 0.000 0.866 19 D CB 0.672 41.482 40.800 0.017 0.000 0.913 19 D HN 0.637 nan 8.370 nan 0.000 0.523 20 G N -1.358 107.392 108.800 -0.083 0.000 2.619 20 G HA2 0.273 4.235 3.960 0.003 0.000 0.305 20 G HA3 0.273 4.235 3.960 0.003 0.000 0.305 20 G C -1.007 173.795 174.900 -0.162 0.000 1.330 20 G CA -0.704 44.296 45.100 -0.166 0.000 0.789 20 G HN -0.038 nan 8.290 nan 0.000 0.487 21 W N -0.740 120.345 121.300 -0.359 0.000 2.699 21 W HA 0.382 5.044 4.660 0.003 0.000 0.265 21 W C -0.191 175.987 176.519 -0.568 0.000 1.210 21 W CA 0.146 57.125 57.345 -0.609 0.000 1.414 21 W CB -0.109 28.706 29.460 -1.075 0.000 1.043 21 W HN 0.322 nan 8.180 nan 0.000 0.599 22 Y N -0.384 120.023 120.300 0.179 0.000 2.485 22 Y HA 0.747 5.299 4.550 0.004 0.000 0.345 22 Y C 0.757 176.683 175.900 0.044 0.000 0.998 22 Y CA -1.120 57.002 58.100 0.036 0.000 1.059 22 Y CB 1.262 39.718 38.460 -0.007 0.000 1.234 22 Y HN -0.063 nan 8.280 nan 0.000 0.461 23 G N 0.063 108.948 108.800 0.142 0.000 2.392 23 G HA2 0.364 4.326 3.960 0.003 0.000 0.260 23 G HA3 0.364 4.326 3.960 0.003 0.000 0.260 23 G C -2.419 172.574 174.900 0.155 0.000 1.226 23 G CA -0.946 44.199 45.100 0.074 0.000 0.913 23 G HN 0.355 nan 8.290 nan 0.000 0.483 24 Y N -0.229 120.399 120.300 0.548 0.000 2.429 24 Y HA 0.720 5.271 4.550 0.002 0.000 0.342 24 Y C -0.132 176.039 175.900 0.451 0.000 1.004 24 Y CA -0.688 57.726 58.100 0.523 0.000 1.075 24 Y CB 2.307 40.954 38.460 0.311 0.000 1.214 24 Y HN 0.751 nan 8.280 nan 0.000 0.455 25 H N 2.244 121.486 119.070 0.288 0.000 2.658 25 H HA 0.437 4.995 4.556 0.003 0.000 0.337 25 H C -1.234 174.048 175.328 -0.076 0.000 1.009 25 H CA -0.929 54.925 56.048 -0.322 0.000 1.231 25 H CB 0.560 29.646 29.762 -1.127 0.000 1.508 25 H HN 0.828 nan 8.280 nan 0.000 0.517 26 H N 1.565 120.234 119.070 -0.667 0.000 2.573 26 H HA 0.794 5.351 4.556 0.003 0.000 0.351 26 H C -1.202 173.784 175.328 -0.570 0.000 1.163 26 H CA -0.900 54.902 56.048 -0.411 0.000 1.205 26 H CB 1.665 31.297 29.762 -0.218 0.000 1.605 26 H HN 0.501 nan 8.280 nan 0.000 0.525 27 S N 2.584 118.131 115.700 -0.255 0.000 2.548 27 S HA 0.575 5.047 4.470 0.003 0.000 0.276 27 S C -1.065 173.496 174.600 -0.065 0.000 1.129 27 S CA -1.007 57.066 58.200 -0.211 0.000 0.931 27 S CB 1.436 64.531 63.200 -0.175 0.000 1.068 27 S HN 1.107 nan 8.310 nan 0.000 0.480 28 N N 0.290 118.956 118.700 -0.056 0.000 3.277 28 N HA 0.265 5.007 4.740 0.003 0.000 0.278 28 N C 0.409 175.889 175.510 -0.051 0.000 1.544 28 N CA -0.811 52.202 53.050 -0.061 0.000 0.869 28 N CB 0.291 38.721 38.487 -0.095 0.000 1.584 28 N HN 0.602 nan 8.380 nan 0.000 0.564 29 E N -0.315 119.853 120.200 -0.052 0.000 2.118 29 E HA -0.254 4.098 4.350 0.003 0.000 0.195 29 E C 1.074 177.654 176.600 -0.033 0.000 0.992 29 E CA 1.662 58.039 56.400 -0.038 0.000 0.804 29 E CB -0.083 29.596 29.700 -0.034 0.000 0.741 29 E HN 0.598 nan 8.360 nan 0.000 0.458 30 Q N -0.467 119.314 119.800 -0.033 0.000 2.364 30 Q HA 0.054 4.396 4.340 0.003 0.000 0.209 30 Q C 0.621 176.610 176.000 -0.019 0.000 0.977 30 Q CA 0.722 56.512 55.803 -0.023 0.000 0.885 30 Q CB 0.426 29.151 28.738 -0.021 0.000 0.941 30 Q HN 0.401 nan 8.270 nan 0.000 0.464 31 G N -0.595 108.186 108.800 -0.031 0.000 2.325 31 G HA2 0.033 3.995 3.960 0.003 0.000 0.285 31 G HA3 0.033 3.995 3.960 0.003 0.000 0.285 31 G C -1.205 173.615 174.900 -0.133 0.000 1.303 31 G CA -0.423 44.640 45.100 -0.062 0.000 0.970 31 G HN 0.267 nan 8.290 nan 0.000 0.490 32 S N -1.250 114.308 115.700 -0.236 0.000 2.634 32 S HA 1.038 5.510 4.470 0.003 0.000 0.296 32 S C 0.122 174.340 174.600 -0.636 0.000 1.104 32 S CA 0.574 58.446 58.200 -0.547 0.000 0.920 32 S CB 2.023 64.961 63.200 -0.436 0.000 1.111 32 S HN 2.727 nan 8.310 nan 0.000 0.493 33 G N -0.276 107.857 108.800 -1.112 0.000 0.000 33 G HA2 0.522 4.484 3.960 0.003 0.000 0.000 33 G HA3 0.522 4.484 3.960 0.003 0.000 0.000 33 G C -2.457 172.035 174.900 -0.680 0.000 0.000 33 G CA -0.758 43.949 45.100 -0.654 0.000 0.000 33 G HN 0.639 nan 8.290 nan 0.000 0.000 34 Y N -0.472 119.810 120.300 -0.030 0.000 2.524 34 Y HA 0.777 5.330 4.550 0.004 0.000 0.344 34 Y C 0.494 176.490 175.900 0.160 0.000 1.012 34 Y CA -0.230 57.914 58.100 0.074 0.000 1.068 34 Y CB 2.731 41.224 38.460 0.054 0.000 1.249 34 Y HN 0.932 nan 8.280 nan 0.000 0.468 35 A N 1.199 124.273 122.820 0.422 0.000 2.488 35 A HA 0.813 5.135 4.320 0.003 0.000 0.298 35 A C -1.068 176.773 177.584 0.427 0.000 1.044 35 A CA -0.587 51.661 52.037 0.352 0.000 0.693 35 A CB 0.684 19.842 19.000 0.263 0.000 1.272 35 A HN 0.920 nan 8.150 nan 0.000 0.402 36 A N 1.121 124.121 122.820 0.300 0.000 2.425 36 A HA 0.505 4.827 4.320 0.003 0.000 0.242 36 A C -0.054 177.728 177.584 0.330 0.000 1.077 36 A CA 0.257 52.451 52.037 0.262 0.000 0.781 36 A CB 0.040 19.120 19.000 0.133 0.000 1.020 36 A HN 0.859 nan 8.150 nan 0.000 0.494 37 D N 0.117 120.695 120.400 0.296 0.000 2.359 37 D HA 0.247 4.889 4.640 0.003 0.000 0.230 37 D C 1.149 177.567 176.300 0.196 0.000 1.118 37 D CA -0.256 53.931 54.000 0.312 0.000 0.844 37 D CB 0.915 41.873 40.800 0.263 0.000 1.059 37 D HN 0.552 nan 8.370 nan 0.000 0.493 38 K N 3.551 124.045 120.400 0.158 0.000 2.057 38 K HA -0.155 4.167 4.320 0.003 0.000 0.206 38 K C 0.979 177.642 176.600 0.104 0.000 1.050 38 K CA 1.140 57.486 56.287 0.098 0.000 0.935 38 K CB 0.118 32.663 32.500 0.075 0.000 0.715 38 K HN 0.475 nan 8.250 nan 0.000 0.439 39 E N 0.829 121.103 120.200 0.123 0.000 2.072 39 E HA -0.141 4.211 4.350 0.003 0.000 0.191 39 E C 2.216 178.900 176.600 0.140 0.000 0.985 39 E CA 1.710 58.178 56.400 0.114 0.000 0.801 39 E CB -0.034 29.730 29.700 0.106 0.000 0.750 39 E HN 0.550 nan 8.360 nan 0.000 0.452 40 S N 0.561 116.369 115.700 0.179 0.000 2.395 40 S HA -0.066 4.406 4.470 0.003 0.000 0.225 40 S C 2.174 176.993 174.600 0.365 0.000 1.027 40 S CA 1.122 59.462 58.200 0.233 0.000 0.965 40 S CB -0.427 62.904 63.200 0.218 0.000 0.812 40 S HN 0.063 nan 8.310 nan 0.000 0.482 41 T N 1.983 116.712 114.554 0.291 0.000 2.788 41 T HA -0.092 4.260 4.350 0.003 0.000 0.268 41 T C 1.930 176.703 174.700 0.121 0.000 1.044 41 T CA 1.704 63.895 62.100 0.152 0.000 1.139 41 T CB -0.394 68.443 68.868 -0.052 0.000 0.867 41 T HN 0.441 nan 8.240 nan 0.000 0.454 42 Q N 1.414 121.278 119.800 0.107 0.000 2.079 42 Q HA -0.082 4.260 4.340 0.003 0.000 0.200 42 Q C 2.371 178.461 176.000 0.149 0.000 0.974 42 Q CA 1.455 57.311 55.803 0.087 0.000 0.840 42 Q CB -0.192 28.586 28.738 0.067 0.000 0.898 42 Q HN 0.291 nan 8.270 nan 0.000 0.430 43 K N -0.273 120.238 120.400 0.184 0.000 2.097 43 K HA 0.019 4.341 4.320 0.003 0.000 0.206 43 K C 2.245 179.043 176.600 0.330 0.000 1.049 43 K CA 0.918 57.333 56.287 0.214 0.000 0.933 43 K CB -1.208 31.404 32.500 0.186 0.000 0.717 43 K HN 0.514 nan 8.250 nan 0.000 0.442 44 A N 1.022 124.068 122.820 0.378 0.000 1.877 44 A HA -0.083 4.239 4.320 0.003 0.000 0.216 44 A C 2.286 180.230 177.584 0.600 0.000 1.186 44 A CA 1.787 54.123 52.037 0.499 0.000 0.620 44 A CB -0.572 18.817 19.000 0.648 0.000 0.822 44 A HN 0.413 nan 8.150 nan 0.000 0.443 45 I N -0.244 120.584 120.570 0.431 0.000 2.252 45 I HA -0.226 3.946 4.170 0.003 0.000 0.245 45 I C 1.904 178.152 176.117 0.220 0.000 1.102 45 I CA 1.362 62.830 61.300 0.280 0.000 1.385 45 I CB -0.555 37.457 38.000 0.021 0.000 1.064 45 I HN 0.242 nan 8.210 nan 0.000 0.414 46 D N 1.191 121.702 120.400 0.185 0.000 2.133 46 D HA -0.186 4.456 4.640 0.003 0.000 0.192 46 D C 2.156 178.540 176.300 0.140 0.000 1.001 46 D CA 1.761 55.844 54.000 0.139 0.000 0.844 46 D CB -0.710 40.163 40.800 0.123 0.000 0.944 46 D HN 0.411 nan 8.370 nan 0.000 0.447 47 G N 0.372 109.295 108.800 0.205 0.000 2.433 47 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 47 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 47 G C 1.846 176.787 174.900 0.068 0.000 1.186 47 G CA 1.016 46.163 45.100 0.078 0.000 0.779 47 G HN 0.278 nan 8.290 nan 0.000 0.543 48 V N 1.004 121.045 119.914 0.211 0.000 2.548 48 V HA -0.131 3.991 4.120 0.003 0.000 0.249 48 V C 3.129 179.303 176.094 0.133 0.000 1.055 48 V CA 2.188 64.598 62.300 0.184 0.000 1.065 48 V CB -0.731 31.285 31.823 0.323 0.000 0.681 48 V HN 0.394 nan 8.190 nan 0.000 0.462 49 T N 0.263 114.898 114.554 0.135 0.000 2.708 49 T HA -0.200 4.152 4.350 0.003 0.000 0.266 49 T C 1.720 176.454 174.700 0.056 0.000 1.037 49 T CA 2.040 64.195 62.100 0.090 0.000 1.146 49 T CB -0.485 68.431 68.868 0.080 0.000 0.865 49 T HN 0.580 nan 8.240 nan 0.000 0.435 50 N N 0.607 119.333 118.700 0.045 0.000 2.104 50 N HA -0.111 4.631 4.740 0.003 0.000 0.190 50 N C 1.931 177.445 175.510 0.006 0.000 1.024 50 N CA 0.995 54.056 53.050 0.019 0.000 0.853 50 N CB -0.099 38.391 38.487 0.005 0.000 1.008 50 N HN 0.368 nan 8.380 nan 0.000 0.424 51 K N 1.124 121.524 120.400 -0.001 0.000 2.032 51 K HA -0.131 4.191 4.320 0.003 0.000 0.209 51 K C 1.767 178.374 176.600 0.013 0.000 1.048 51 K CA 1.213 57.494 56.287 -0.010 0.000 0.927 51 K CB -0.040 32.445 32.500 -0.026 0.000 0.712 51 K HN -0.022 nan 8.250 nan 0.000 0.441 52 V N 2.088 122.022 119.914 0.033 0.000 2.358 52 V HA -0.233 3.889 4.120 0.003 0.000 0.246 52 V C 2.018 178.128 176.094 0.027 0.000 1.047 52 V CA 1.843 64.165 62.300 0.036 0.000 1.035 52 V CB -0.715 31.138 31.823 0.051 0.000 0.658 52 V HN 0.393 nan 8.190 nan 0.000 0.452 53 N N 0.500 119.215 118.700 0.025 0.000 2.120 53 N HA -0.125 4.617 4.740 0.003 0.000 0.188 53 N C 2.114 177.633 175.510 0.015 0.000 1.024 53 N CA 1.799 54.860 53.050 0.019 0.000 0.852 53 N CB -0.386 38.112 38.487 0.019 0.000 1.003 53 N HN 0.427 nan 8.380 nan 0.000 0.424 54 S N 1.000 116.707 115.700 0.012 0.000 2.382 54 S HA 0.006 4.478 4.470 0.003 0.000 0.228 54 S C 2.109 176.720 174.600 0.017 0.000 1.027 54 S CA 0.588 58.795 58.200 0.011 0.000 0.991 54 S CB -0.125 63.077 63.200 0.002 0.000 0.823 54 S HN 0.259 nan 8.310 nan 0.000 0.469 55 I N 1.189 121.770 120.570 0.019 0.000 2.252 55 I HA -0.155 4.017 4.170 0.003 0.000 0.245 55 I C 1.949 178.082 176.117 0.027 0.000 1.102 55 I CA 1.121 62.437 61.300 0.026 0.000 1.385 55 I CB -0.324 37.691 38.000 0.025 0.000 1.064 55 I HN 0.231 nan 8.210 nan 0.000 0.414 56 I N 0.416 120.998 120.570 0.020 0.000 2.252 56 I HA -0.295 3.877 4.170 0.003 0.000 0.245 56 I C 2.192 178.314 176.117 0.008 0.000 1.102 56 I CA 1.521 62.828 61.300 0.013 0.000 1.385 56 I CB -0.413 37.593 38.000 0.010 0.000 1.064 56 I HN 0.245 nan 8.210 nan 0.000 0.414 57 D N 1.089 121.496 120.400 0.011 0.000 2.117 57 D HA -0.224 4.418 4.640 0.003 0.000 0.197 57 D C 2.057 178.367 176.300 0.016 0.000 0.987 57 D CA 1.411 55.417 54.000 0.009 0.000 0.829 57 D CB 0.071 40.878 40.800 0.011 0.000 0.961 57 D HN -0.096 nan 8.370 nan 0.000 0.460 58 K N -0.752 119.667 120.400 0.032 0.000 2.362 58 K HA 0.076 4.398 4.320 0.003 0.000 0.200 58 K C 1.244 177.887 176.600 0.071 0.000 1.046 58 K CA 0.620 56.941 56.287 0.058 0.000 0.952 58 K CB 0.100 32.643 32.500 0.071 0.000 0.753 58 K HN 0.248 nan 8.250 nan 0.000 0.466 59 M N 0.131 119.752 119.600 0.034 0.000 2.371 59 M HA 0.105 4.587 4.480 0.003 0.000 0.246 59 M C 0.474 176.713 176.300 -0.101 0.000 1.103 59 M CA 0.353 55.648 55.300 -0.008 0.000 1.010 59 M CB -0.037 32.569 32.600 0.010 0.000 1.457 59 M HN 0.019 nan 8.290 nan 0.000 0.486 60 N N 1.653 120.313 118.700 -0.068 0.000 2.309 60 N HA -0.063 4.679 4.740 0.003 0.000 0.182 60 N C 1.493 176.923 175.510 -0.133 0.000 1.018 60 N CA 1.672 54.668 53.050 -0.090 0.000 0.876 60 N CB -0.185 38.272 38.487 -0.050 0.000 0.972 60 N HN 0.520 nan 8.380 nan 0.000 0.434 61 T N 0.202 114.679 114.554 -0.128 0.000 3.312 61 T HA 0.041 4.393 4.350 0.003 0.000 0.251 61 T C 0.606 175.144 174.700 -0.270 0.000 1.012 61 T CA -0.204 61.824 62.100 -0.119 0.000 0.925 61 T CB -0.246 68.622 68.868 -0.001 0.000 1.049 61 T HN 0.147 nan 8.240 nan 0.000 0.583 62 Q N 0.239 119.727 119.800 -0.519 0.000 2.227 62 Q HA 0.525 4.867 4.340 0.003 0.000 0.245 62 Q C -0.664 174.963 176.000 -0.621 0.000 0.926 62 Q CA -0.904 54.258 55.803 -1.069 0.000 0.895 62 Q CB 0.683 28.642 28.738 -1.297 0.000 1.230 62 Q HN 0.368 nan 8.270 nan 0.000 0.450 63 F N 2.160 121.644 119.950 -0.777 0.000 2.595 63 F HA 0.054 4.583 4.527 0.003 0.000 0.359 63 F C -0.558 175.108 175.800 -0.223 0.000 1.147 63 F CA 0.691 58.502 58.000 -0.314 0.000 1.341 63 F CB 0.601 39.566 39.000 -0.059 0.000 1.104 63 F HN 0.562 nan 8.300 nan 0.000 0.603 64 E N 4.823 124.446 120.200 -0.962 0.000 2.244 64 E HA 0.504 4.856 4.350 0.003 0.000 0.260 64 E C -0.813 175.323 176.600 -0.773 0.000 0.884 64 E CA -1.059 54.982 56.400 -0.599 0.000 0.777 64 E CB 1.509 30.974 29.700 -0.391 0.000 1.197 64 E HN 0.767 nan 8.360 nan 0.000 0.416 65 A N 2.468 125.126 122.820 -0.270 0.000 2.386 65 A HA 0.529 4.851 4.320 0.003 0.000 0.246 65 A C -0.096 177.446 177.584 -0.069 0.000 1.089 65 A CA -0.207 51.817 52.037 -0.021 0.000 0.790 65 A CB 0.594 19.724 19.000 0.216 0.000 1.042 65 A HN 0.374 nan 8.150 nan 0.000 0.497 66 V N -0.055 119.866 119.914 0.011 0.000 2.888 66 V HA 0.584 4.706 4.120 0.003 0.000 0.309 66 V C 0.650 176.774 176.094 0.050 0.000 1.114 66 V CA -0.293 62.008 62.300 0.002 0.000 0.940 66 V CB 1.912 33.717 31.823 -0.030 0.000 1.021 66 V HN 1.321 nan 8.190 nan 0.000 0.426 67 G N 2.624 111.440 108.800 0.028 0.000 2.380 67 G HA2 0.561 4.523 3.960 0.003 0.000 0.262 67 G HA3 0.561 4.523 3.960 0.003 0.000 0.262 67 G C -0.329 174.576 174.900 0.008 0.000 1.243 67 G CA -0.287 44.833 45.100 0.034 0.000 0.865 67 G HN 0.619 nan 8.290 nan 0.000 0.513 68 R N 1.979 122.492 120.500 0.022 0.000 2.538 68 R HA 0.242 4.584 4.340 0.003 0.000 0.292 68 R C -0.900 175.217 176.300 -0.306 0.000 1.008 68 R CA -0.824 55.198 56.100 -0.130 0.000 0.896 68 R CB 2.344 32.635 30.300 -0.015 0.000 1.187 68 R HN 0.493 nan 8.270 nan 0.000 0.440 69 E N 3.004 122.905 120.200 -0.497 0.000 2.266 69 E HA 0.356 4.708 4.350 0.003 0.000 0.277 69 E C -0.713 175.394 176.600 -0.822 0.000 1.018 69 E CA -0.047 56.102 56.400 -0.417 0.000 0.840 69 E CB 1.194 30.764 29.700 -0.218 0.000 1.082 69 E HN 0.295 nan 8.360 nan 0.000 0.395 70 F N 1.376 121.337 119.950 0.017 0.000 2.569 70 F HA 0.183 4.712 4.527 0.003 0.000 0.312 70 F C 0.561 176.369 175.800 0.013 0.000 1.109 70 F CA -1.298 56.711 58.000 0.016 0.000 0.919 70 F CB 1.335 40.346 39.000 0.018 0.000 1.211 70 F HN 0.285 nan 8.300 nan 0.000 0.446 71 N N 0.625 119.429 118.700 0.173 0.000 2.413 71 N HA 0.086 4.828 4.740 0.003 0.000 0.266 71 N C 0.472 176.041 175.510 0.099 0.000 1.238 71 N CA -0.571 52.539 53.050 0.102 0.000 0.972 71 N CB 0.328 38.852 38.487 0.062 0.000 1.210 71 N HN 0.684 nan 8.380 nan 0.000 0.547 72 N N -0.354 118.384 118.700 0.064 0.000 2.519 72 N HA -0.085 4.657 4.740 0.003 0.000 0.186 72 N C 0.167 175.701 175.510 0.040 0.000 1.062 72 N CA 0.582 53.661 53.050 0.048 0.000 0.910 72 N CB -0.042 38.465 38.487 0.034 0.000 0.958 72 N HN 0.590 nan 8.380 nan 0.000 0.445 73 L N 0.336 121.586 121.223 0.045 0.000 2.965 73 L HA 0.267 4.609 4.340 0.003 0.000 0.254 73 L C 0.008 176.904 176.870 0.043 0.000 1.220 73 L CA 0.058 54.919 54.840 0.035 0.000 1.023 73 L CB 0.437 42.514 42.059 0.030 0.000 1.355 73 L HN -0.066 nan 8.230 nan 0.000 0.545 74 E N -0.181 120.057 120.200 0.063 0.000 3.646 74 E HA 0.180 4.532 4.350 0.003 0.000 0.211 74 E C 0.921 177.519 176.600 -0.003 0.000 1.034 74 E CA -0.238 56.203 56.400 0.068 0.000 1.341 74 E CB 0.581 30.393 29.700 0.187 0.000 1.202 74 E HN 0.181 nan 8.360 nan 0.000 0.447 75 R N 0.256 120.742 120.500 -0.022 0.000 2.119 75 R HA 0.048 4.390 4.340 0.003 0.000 0.222 75 R C 1.769 178.004 176.300 -0.109 0.000 1.088 75 R CA 0.636 56.701 56.100 -0.060 0.000 0.984 75 R CB 0.093 30.377 30.300 -0.027 0.000 0.884 75 R HN 0.203 nan 8.270 nan 0.000 0.447 76 R N 0.381 120.828 120.500 -0.088 0.000 2.073 76 R HA -0.049 4.293 4.340 0.003 0.000 0.234 76 R C 2.363 178.567 176.300 -0.161 0.000 1.134 76 R CA 1.387 57.429 56.100 -0.097 0.000 0.952 76 R CB -0.402 29.862 30.300 -0.059 0.000 0.850 76 R HN 0.143 nan 8.270 nan 0.000 0.433 77 I N 0.588 121.038 120.570 -0.200 0.000 2.252 77 I HA -0.246 3.926 4.170 0.003 0.000 0.245 77 I C 2.607 178.305 176.117 -0.699 0.000 1.102 77 I CA 1.255 62.372 61.300 -0.304 0.000 1.385 77 I CB -0.317 37.590 38.000 -0.156 0.000 1.064 77 I HN 0.268 nan 8.210 nan 0.000 0.414 78 E N 1.123 120.754 120.200 -0.947 0.000 2.118 78 E HA -0.305 4.047 4.350 0.003 0.000 0.195 78 E C 1.843 178.168 176.600 -0.459 0.000 0.992 78 E CA 1.829 57.572 56.400 -1.095 0.000 0.804 78 E CB -0.035 29.373 29.700 -0.486 0.000 0.741 78 E HN 0.434 nan 8.360 nan 0.000 0.458 79 N N 0.002 118.527 118.700 -0.292 0.000 2.251 79 N HA -0.080 4.662 4.740 0.003 0.000 0.181 79 N C 2.003 177.430 175.510 -0.138 0.000 1.019 79 N CA 0.584 53.539 53.050 -0.159 0.000 0.862 79 N CB -0.128 38.291 38.487 -0.113 0.000 0.992 79 N HN 0.177 nan 8.380 nan 0.000 0.429 80 L N 0.570 121.699 121.223 -0.157 0.000 2.081 80 L HA -0.217 4.125 4.340 0.003 0.000 0.212 80 L C 2.146 178.969 176.870 -0.079 0.000 1.080 80 L CA 1.419 56.196 54.840 -0.104 0.000 0.754 80 L CB -0.502 41.503 42.059 -0.091 0.000 0.893 80 L HN 0.420 nan 8.230 nan 0.000 0.433 81 N N -0.654 117.971 118.700 -0.125 0.000 2.062 81 N HA -0.250 4.492 4.740 0.003 0.000 0.191 81 N C 2.077 177.608 175.510 0.034 0.000 1.042 81 N CA 1.722 54.761 53.050 -0.018 0.000 0.845 81 N CB 0.060 38.523 38.487 -0.039 0.000 1.024 81 N HN 0.121 nan 8.380 nan 0.000 0.424 82 K N 0.964 121.363 120.400 -0.002 0.000 2.044 82 K HA -0.177 4.145 4.320 0.003 0.000 0.210 82 K C 2.565 179.168 176.600 0.005 0.000 1.049 82 K CA 2.218 58.520 56.287 0.026 0.000 0.927 82 K CB -0.969 31.534 32.500 0.005 0.000 0.713 82 K HN 0.550 nan 8.250 nan 0.000 0.443 83 K N 0.603 120.984 120.400 -0.033 0.000 2.097 83 K HA 0.065 4.387 4.320 0.003 0.000 0.205 83 K C 2.231 178.775 176.600 -0.092 0.000 1.050 83 K CA 1.835 58.086 56.287 -0.061 0.000 0.938 83 K CB -0.679 31.777 32.500 -0.074 0.000 0.718 83 K HN 0.559 nan 8.250 nan 0.000 0.442 84 M N 0.207 119.768 119.600 -0.065 0.000 2.065 84 M HA -0.214 4.268 4.480 0.003 0.000 0.259 84 M C 2.174 178.428 176.300 -0.077 0.000 1.069 84 M CA 2.339 57.585 55.300 -0.090 0.000 1.110 84 M CB -0.172 32.462 32.600 0.057 0.000 1.328 84 M HN 0.588 nan 8.290 nan 0.000 0.405 85 E N 0.026 120.273 120.200 0.079 0.000 2.028 85 E HA -0.218 4.134 4.350 0.003 0.000 0.191 85 E C 1.730 178.365 176.600 0.059 0.000 0.988 85 E CA 1.381 57.873 56.400 0.154 0.000 0.799 85 E CB -0.096 29.780 29.700 0.293 0.000 0.755 85 E HN 0.495 nan 8.360 nan 0.000 0.447 86 D N -0.106 120.315 120.400 0.035 0.000 2.172 86 D HA -0.162 4.480 4.640 0.003 0.000 0.196 86 D C 1.886 178.148 176.300 -0.062 0.000 0.999 86 D CA 1.317 55.322 54.000 0.009 0.000 0.856 86 D CB -0.426 40.371 40.800 -0.006 0.000 0.934 86 D HN 0.284 nan 8.370 nan 0.000 0.453 87 G N -0.177 108.519 108.800 -0.172 0.000 2.459 87 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 87 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 87 G C 1.607 176.291 174.900 -0.361 0.000 1.183 87 G CA 0.389 45.293 45.100 -0.326 0.000 0.776 87 G HN 0.269 nan 8.290 nan 0.000 0.552 88 F N 0.533 120.316 119.950 -0.279 0.000 2.186 88 F HA 0.087 4.616 4.527 0.003 0.000 0.299 88 F C 2.638 178.441 175.800 0.005 0.000 1.090 88 F CA 0.435 58.244 58.000 -0.319 0.000 1.307 88 F CB -0.177 38.187 39.000 -1.062 0.000 1.019 88 F HN 0.018 nan 8.300 nan 0.000 0.489 89 L N -0.400 120.941 121.223 0.196 0.000 2.046 89 L HA -0.230 4.112 4.340 0.003 0.000 0.208 89 L C 2.007 178.999 176.870 0.203 0.000 1.077 89 L CA 1.095 56.094 54.840 0.265 0.000 0.747 89 L CB -0.715 41.468 42.059 0.208 0.000 0.896 89 L HN 0.061 nan 8.230 nan 0.000 0.432 90 D N -0.091 120.366 120.400 0.095 0.000 2.104 90 D HA -0.153 4.489 4.640 0.003 0.000 0.194 90 D C 2.389 178.727 176.300 0.064 0.000 0.994 90 D CA 1.233 55.269 54.000 0.058 0.000 0.830 90 D CB -0.246 40.543 40.800 -0.017 0.000 0.959 90 D HN 0.099 nan 8.370 nan 0.000 0.452 91 V N -0.079 119.827 119.914 -0.013 0.000 2.295 91 V HA -0.232 3.890 4.120 0.003 0.000 0.246 91 V C 2.172 178.257 176.094 -0.015 0.000 1.049 91 V CA 1.549 63.784 62.300 -0.107 0.000 1.024 91 V CB -0.627 31.026 31.823 -0.282 0.000 0.648 91 V HN 0.285 nan 8.190 nan 0.000 0.447 92 W N 0.014 121.399 121.300 0.142 0.000 2.418 92 W HA -0.117 4.545 4.660 0.003 0.000 0.292 92 W C 2.668 179.262 176.519 0.124 0.000 1.213 92 W CA 1.412 58.843 57.345 0.144 0.000 1.283 92 W CB -0.810 28.741 29.460 0.152 0.000 1.119 92 W HN 0.107 nan 8.180 nan 0.000 0.542 93 T N -0.188 114.559 114.554 0.321 0.000 2.684 93 T HA -0.343 4.009 4.350 0.003 0.000 0.267 93 T C 1.344 176.151 174.700 0.179 0.000 1.036 93 T CA 1.858 64.085 62.100 0.212 0.000 1.148 93 T CB -0.827 68.138 68.868 0.161 0.000 0.863 93 T HN 0.267 nan 8.240 nan 0.000 0.436 94 Y N 2.633 122.968 120.300 0.058 0.000 2.114 94 Y HA -0.213 4.339 4.550 0.003 0.000 0.284 94 Y C 2.297 178.211 175.900 0.023 0.000 1.143 94 Y CA 1.518 59.628 58.100 0.017 0.000 1.135 94 Y CB -0.548 37.896 38.460 -0.027 0.000 0.980 94 Y HN 0.077 nan 8.280 nan 0.000 0.499 95 N N 0.700 119.498 118.700 0.163 0.000 2.060 95 N HA -0.264 4.478 4.740 0.003 0.000 0.195 95 N C 1.925 177.446 175.510 0.018 0.000 1.028 95 N CA 1.920 55.007 53.050 0.062 0.000 0.861 95 N CB -0.893 37.663 38.487 0.116 0.000 1.029 95 N HN 0.598 nan 8.380 nan 0.000 0.428 96 A N 1.001 123.882 122.820 0.102 0.000 1.854 96 A HA -0.092 4.230 4.320 0.003 0.000 0.214 96 A C 2.092 179.677 177.584 0.001 0.000 1.192 96 A CA 1.359 53.447 52.037 0.085 0.000 0.611 96 A CB -0.563 18.514 19.000 0.128 0.000 0.832 96 A HN 0.347 nan 8.150 nan 0.000 0.442 97 E N -0.680 119.501 120.200 -0.032 0.000 2.118 97 E HA -0.209 4.143 4.350 0.003 0.000 0.195 97 E C 1.922 178.441 176.600 -0.136 0.000 0.992 97 E CA 1.272 57.631 56.400 -0.069 0.000 0.804 97 E CB -0.252 29.411 29.700 -0.061 0.000 0.741 97 E HN 0.476 nan 8.360 nan 0.000 0.458 98 L N 0.703 121.770 121.223 -0.262 0.000 2.005 98 L HA -0.138 4.204 4.340 0.003 0.000 0.207 98 L C 2.221 179.002 176.870 -0.149 0.000 1.072 98 L CA 1.221 55.881 54.840 -0.301 0.000 0.744 98 L CB -0.512 41.206 42.059 -0.569 0.000 0.895 98 L HN 0.119 nan 8.230 nan 0.000 0.433 99 L N -1.111 120.052 121.223 -0.099 0.000 2.021 99 L HA -0.243 4.099 4.340 0.003 0.000 0.215 99 L C 2.393 179.246 176.870 -0.030 0.000 1.074 99 L CA 1.934 56.750 54.840 -0.040 0.000 0.760 99 L CB -0.635 41.424 42.059 -0.000 0.000 0.889 99 L HN 0.142 nan 8.230 nan 0.000 0.433 100 V N -0.964 118.933 119.914 -0.028 0.000 2.427 100 V HA -0.270 3.852 4.120 0.003 0.000 0.248 100 V C 2.478 178.560 176.094 -0.019 0.000 1.051 100 V CA 1.635 63.927 62.300 -0.013 0.000 1.048 100 V CB -0.383 31.436 31.823 -0.005 0.000 0.666 100 V HN 0.407 nan 8.190 nan 0.000 0.456 101 L N -1.147 120.054 121.223 -0.038 0.000 2.042 101 L HA -0.240 4.102 4.340 0.003 0.000 0.210 101 L C 2.487 179.340 176.870 -0.027 0.000 1.076 101 L CA 1.887 56.706 54.840 -0.035 0.000 0.749 101 L CB -0.265 41.761 42.059 -0.055 0.000 0.893 101 L HN 0.342 nan 8.230 nan 0.000 0.432 102 M N -1.421 118.158 119.600 -0.034 0.000 2.160 102 M HA -0.132 4.350 4.480 0.003 0.000 0.264 102 M C 2.113 178.406 176.300 -0.013 0.000 1.073 102 M CA 1.244 56.530 55.300 -0.024 0.000 1.142 102 M CB -0.277 32.305 32.600 -0.030 0.000 1.358 102 M HN 0.088 nan 8.290 nan 0.000 0.422 103 E N 0.591 120.783 120.200 -0.013 0.000 2.204 103 E HA -0.118 4.234 4.350 0.003 0.000 0.194 103 E C 1.588 178.189 176.600 0.002 0.000 0.989 103 E CA 0.883 57.277 56.400 -0.010 0.000 0.824 103 E CB -0.535 29.159 29.700 -0.010 0.000 0.756 103 E HN 0.462 nan 8.360 nan 0.000 0.477 104 N N 1.257 119.960 118.700 0.006 0.000 2.058 104 N HA -0.180 4.562 4.740 0.003 0.000 0.191 104 N C 1.799 177.323 175.510 0.023 0.000 1.037 104 N CA 1.085 54.145 53.050 0.016 0.000 0.848 104 N CB -0.387 38.106 38.487 0.010 0.000 1.021 104 N HN 0.328 nan 8.380 nan 0.000 0.422 105 E N 0.779 120.988 120.200 0.015 0.000 2.097 105 E HA -0.156 4.196 4.350 0.003 0.000 0.196 105 E C 1.950 178.574 176.600 0.040 0.000 1.000 105 E CA 1.067 57.481 56.400 0.022 0.000 0.804 105 E CB 0.156 29.863 29.700 0.012 0.000 0.740 105 E HN 0.288 nan 8.360 nan 0.000 0.454 106 R N -0.421 120.097 120.500 0.030 0.000 2.073 106 R HA -0.090 4.252 4.340 0.003 0.000 0.234 106 R C 2.519 178.855 176.300 0.060 0.000 1.134 106 R CA 1.732 57.855 56.100 0.038 0.000 0.952 106 R CB -0.688 29.611 30.300 -0.001 0.000 0.850 106 R HN 0.211 nan 8.270 nan 0.000 0.433 107 T N 2.277 116.856 114.554 0.041 0.000 2.665 107 T HA -0.144 4.208 4.350 0.003 0.000 0.268 107 T C 1.992 176.733 174.700 0.068 0.000 1.035 107 T CA 1.316 63.451 62.100 0.058 0.000 1.151 107 T CB -0.262 68.638 68.868 0.054 0.000 0.862 107 T HN 0.143 nan 8.240 nan 0.000 0.438 108 L N 0.875 122.154 121.223 0.092 0.000 2.017 108 L HA -0.135 4.207 4.340 0.003 0.000 0.208 108 L C 2.566 179.497 176.870 0.102 0.000 1.073 108 L CA 1.336 56.240 54.840 0.108 0.000 0.745 108 L CB -0.702 41.392 42.059 0.058 0.000 0.894 108 L HN 0.196 nan 8.230 nan 0.000 0.432 109 D N -0.239 120.235 120.400 0.123 0.000 2.144 109 D HA -0.209 4.433 4.640 0.003 0.000 0.199 109 D C 1.921 178.313 176.300 0.153 0.000 0.984 109 D CA 1.114 55.239 54.000 0.208 0.000 0.834 109 D CB -0.176 40.779 40.800 0.258 0.000 0.955 109 D HN 0.199 nan 8.370 nan 0.000 0.465 110 F N 2.096 121.983 119.950 -0.105 0.000 2.095 110 F HA -0.218 4.311 4.527 0.004 0.000 0.298 110 F C 2.343 177.967 175.800 -0.293 0.000 1.104 110 F CA 1.560 59.414 58.000 -0.243 0.000 1.232 110 F CB -0.513 38.320 39.000 -0.278 0.000 0.987 110 F HN 0.049 nan 8.300 nan 0.000 0.475 111 H N -0.619 118.271 119.070 -0.300 0.000 2.321 111 H HA -0.156 4.402 4.556 0.003 0.000 0.300 111 H C 2.025 177.135 175.328 -0.362 0.000 1.087 111 H CA 1.695 57.515 56.048 -0.381 0.000 1.319 111 H CB -0.792 28.826 29.762 -0.240 0.000 1.379 111 H HN 0.293 nan 8.280 nan 0.000 0.501 112 D N 0.408 120.760 120.400 -0.081 0.000 2.104 112 D HA -0.149 4.493 4.640 0.003 0.000 0.194 112 D C 2.452 178.651 176.300 -0.168 0.000 0.994 112 D CA 1.522 55.483 54.000 -0.064 0.000 0.830 112 D CB -0.182 40.679 40.800 0.102 0.000 0.959 112 D HN 0.208 nan 8.370 nan 0.000 0.452 113 S N -0.227 115.246 115.700 -0.377 0.000 2.365 113 S HA -0.205 4.267 4.470 0.003 0.000 0.225 113 S C 1.833 176.140 174.600 -0.488 0.000 1.039 113 S CA 1.635 59.398 58.200 -0.730 0.000 1.033 113 S CB -0.374 62.182 63.200 -1.072 0.000 0.887 113 S HN 0.253 nan 8.310 nan 0.000 0.447 114 N N 0.970 119.318 118.700 -0.587 0.000 2.104 114 N HA -0.070 4.672 4.740 0.003 0.000 0.190 114 N C 1.861 176.987 175.510 -0.639 0.000 1.024 114 N CA 1.504 54.143 53.050 -0.685 0.000 0.853 114 N CB -0.931 36.921 38.487 -1.058 0.000 1.008 114 N HN 0.333 nan 8.380 nan 0.000 0.424 115 V N 1.670 121.210 119.914 -0.623 0.000 2.295 115 V HA -0.225 3.897 4.120 0.003 0.000 0.246 115 V C 2.503 178.509 176.094 -0.147 0.000 1.049 115 V CA 1.588 63.657 62.300 -0.385 0.000 1.024 115 V CB -0.505 31.142 31.823 -0.293 0.000 0.648 115 V HN 0.339 nan 8.190 nan 0.000 0.447 116 K N 0.541 120.888 120.400 -0.089 0.000 2.044 116 K HA -0.270 4.052 4.320 0.003 0.000 0.210 116 K C 1.881 178.548 176.600 0.111 0.000 1.049 116 K CA 2.449 58.794 56.287 0.097 0.000 0.927 116 K CB -0.349 32.234 32.500 0.138 0.000 0.713 116 K HN 0.619 nan 8.250 nan 0.000 0.443 117 N N 0.324 119.008 118.700 -0.026 0.000 2.166 117 N HA -0.175 4.567 4.740 0.003 0.000 0.186 117 N C 1.703 177.226 175.510 0.022 0.000 1.019 117 N CA 0.989 54.034 53.050 -0.008 0.000 0.856 117 N CB -0.120 38.325 38.487 -0.070 0.000 0.993 117 N HN 0.089 nan 8.380 nan 0.000 0.426 118 L N 0.347 121.561 121.223 -0.015 0.000 1.994 118 L HA -0.184 4.158 4.340 0.003 0.000 0.208 118 L C 2.002 178.928 176.870 0.094 0.000 1.071 118 L CA 1.609 56.455 54.840 0.011 0.000 0.745 118 L CB -0.976 41.048 42.059 -0.058 0.000 0.892 118 L HN 0.209 nan 8.230 nan 0.000 0.431 119 Y N 0.426 120.759 120.300 0.056 0.000 2.151 119 Y HA -0.310 4.242 4.550 0.004 0.000 0.284 119 Y C 2.241 178.254 175.900 0.188 0.000 1.166 119 Y CA 2.290 60.506 58.100 0.194 0.000 1.163 119 Y CB -0.317 38.317 38.460 0.290 0.000 0.974 119 Y HN 0.357 nan 8.280 nan 0.000 0.511 120 D N -0.727 119.787 120.400 0.190 0.000 2.183 120 D HA -0.152 4.490 4.640 0.003 0.000 0.203 120 D C 2.300 178.587 176.300 -0.021 0.000 0.969 120 D CA 1.162 55.208 54.000 0.077 0.000 0.842 120 D CB -0.187 40.688 40.800 0.126 0.000 0.957 120 D HN 0.225 nan 8.370 nan 0.000 0.484 121 K N 0.613 121.010 120.400 -0.005 0.000 2.002 121 K HA -0.078 4.244 4.320 0.003 0.000 0.209 121 K C 2.273 178.829 176.600 -0.073 0.000 1.048 121 K CA 0.836 57.115 56.287 -0.014 0.000 0.930 121 K CB -0.870 31.643 32.500 0.022 0.000 0.714 121 K HN 0.043 nan 8.250 nan 0.000 0.438 122 V N 1.177 121.015 119.914 -0.127 0.000 2.343 122 V HA -0.159 3.963 4.120 0.003 0.000 0.247 122 V C 2.780 178.575 176.094 -0.499 0.000 1.051 122 V CA 2.432 64.563 62.300 -0.281 0.000 1.036 122 V CB -0.742 30.902 31.823 -0.299 0.000 0.654 122 V HN 0.548 nan 8.190 nan 0.000 0.451 123 R N 0.021 120.226 120.500 -0.491 0.000 2.096 123 R HA -0.180 4.162 4.340 0.003 0.000 0.240 123 R C 2.242 178.425 176.300 -0.196 0.000 1.139 123 R CA 1.863 57.744 56.100 -0.366 0.000 0.952 123 R CB -0.368 29.841 30.300 -0.152 0.000 0.854 123 R HN 0.455 nan 8.270 nan 0.000 0.436 124 L N 0.480 121.627 121.223 -0.126 0.000 2.275 124 L HA -0.152 4.190 4.340 0.003 0.000 0.215 124 L C 2.670 179.502 176.870 -0.064 0.000 1.119 124 L CA 1.129 55.928 54.840 -0.069 0.000 0.790 124 L CB -0.298 41.739 42.059 -0.037 0.000 0.919 124 L HN 0.375 nan 8.230 nan 0.000 0.443 125 Q N -0.211 119.534 119.800 -0.092 0.000 2.049 125 Q HA -0.132 4.210 4.340 0.003 0.000 0.198 125 Q C 2.363 178.376 176.000 0.022 0.000 0.971 125 Q CA 1.250 57.041 55.803 -0.020 0.000 0.833 125 Q CB -0.015 28.684 28.738 -0.064 0.000 0.896 125 Q HN 0.524 nan 8.270 nan 0.000 0.434 126 L N -0.147 120.961 121.223 -0.192 0.000 2.109 126 L HA -0.092 4.250 4.340 0.003 0.000 0.207 126 L C 1.112 178.078 176.870 0.160 0.000 1.086 126 L CA 0.499 55.238 54.840 -0.169 0.000 0.760 126 L CB -0.340 41.427 42.059 -0.487 0.000 0.910 126 L HN 0.256 nan 8.230 nan 0.000 0.437 127 R N 0.406 120.943 120.500 0.061 0.000 3.853 127 R HA -0.277 4.065 4.340 0.003 0.000 0.440 127 R C 0.773 177.202 176.300 0.215 0.000 0.241 127 R CA 1.849 58.010 56.100 0.101 0.000 1.395 127 R CB -1.477 28.806 30.300 -0.027 0.000 0.984 127 R HN 0.483 nan 8.270 nan 0.000 0.570 128 D N 0.776 121.377 120.400 0.335 0.000 2.342 128 D HA 0.044 4.686 4.640 0.003 0.000 0.221 128 D C 0.584 177.160 176.300 0.459 0.000 1.101 128 D CA 0.135 54.346 54.000 0.351 0.000 0.837 128 D CB -0.341 40.618 40.800 0.266 0.000 0.938 128 D HN 0.237 nan 8.370 nan 0.000 0.508 129 N N 0.394 119.383 118.700 0.482 0.000 2.515 129 N HA 0.168 4.910 4.740 0.003 0.000 0.185 129 N C 0.283 176.022 175.510 0.382 0.000 1.109 129 N CA 0.466 53.809 53.050 0.488 0.000 0.903 129 N CB 0.468 39.252 38.487 0.496 0.000 0.969 129 N HN 0.427 nan 8.380 nan 0.000 0.450 130 A N -0.340 122.561 122.820 0.136 0.000 2.524 130 A HA 0.645 4.967 4.320 0.003 0.000 0.286 130 A C -0.981 176.504 177.584 -0.165 0.000 1.203 130 A CA -0.716 51.160 52.037 -0.269 0.000 0.736 130 A CB 1.547 20.233 19.000 -0.524 0.000 1.322 130 A HN 0.019 nan 8.150 nan 0.000 0.424 131 K N 0.823 121.038 120.400 -0.308 0.000 2.463 131 K HA 0.372 4.694 4.320 0.003 0.000 0.255 131 K C -0.987 175.556 176.600 -0.095 0.000 0.942 131 K CA -0.187 56.017 56.287 -0.138 0.000 0.814 131 K CB 1.393 33.744 32.500 -0.248 0.000 1.122 131 K HN 0.697 nan 8.250 nan 0.000 0.425 132 E N 5.187 125.357 120.200 -0.050 0.000 2.081 132 E HA 0.017 4.369 4.350 0.003 0.000 0.270 132 E C 0.599 177.098 176.600 -0.168 0.000 1.180 132 E CA -0.065 56.213 56.400 -0.202 0.000 0.926 132 E CB 0.420 30.067 29.700 -0.088 0.000 1.035 132 E HN 0.656 nan 8.360 nan 0.000 0.418 133 L N 2.984 124.083 121.223 -0.207 0.000 2.217 133 L HA -0.006 4.336 4.340 0.003 0.000 0.211 133 L C 1.604 178.436 176.870 -0.065 0.000 1.107 133 L CA 0.975 55.756 54.840 -0.099 0.000 0.783 133 L CB -0.110 41.908 42.059 -0.068 0.000 0.919 133 L HN 0.900 nan 8.230 nan 0.000 0.442 134 G N -0.052 108.700 108.800 -0.080 0.000 2.211 134 G HA2 -0.243 3.719 3.960 0.003 0.000 0.201 134 G HA3 -0.243 3.719 3.960 0.003 0.000 0.201 134 G C 0.432 175.371 174.900 0.065 0.000 0.997 134 G CA 0.302 45.370 45.100 -0.053 0.000 0.652 134 G HN 0.474 nan 8.290 nan 0.000 0.500 135 N N -0.020 118.738 118.700 0.098 0.000 2.159 135 N HA 0.463 5.205 4.740 0.003 0.000 0.217 135 N C 1.505 177.076 175.510 0.101 0.000 1.223 135 N CA 1.010 54.141 53.050 0.135 0.000 0.896 135 N CB 0.545 39.070 38.487 0.063 0.000 1.064 135 N HN 1.544 nan 8.380 nan 0.000 0.518 136 G N -0.705 108.205 108.800 0.183 0.000 2.316 136 G HA2 -0.200 3.762 3.960 0.003 0.000 0.203 136 G HA3 -0.200 3.762 3.960 0.003 0.000 0.203 136 G C -0.238 174.814 174.900 0.254 0.000 0.999 136 G CA -0.072 45.155 45.100 0.211 0.000 0.649 136 G HN 0.397 nan 8.290 nan 0.000 0.489 137 C N 1.284 120.641 119.300 0.094 0.000 2.370 137 C HA 0.789 5.251 4.460 0.003 0.000 0.354 137 C C -0.164 174.707 174.990 -0.198 0.000 1.218 137 C CA -0.497 58.581 59.018 0.101 0.000 2.154 137 C CB -0.097 27.727 27.740 0.140 0.000 2.391 137 C HN 0.285 nan 8.230 nan 0.000 0.540 138 F N 1.382 121.343 119.950 0.018 0.000 2.402 138 F HA 0.359 4.886 4.527 -0.000 0.000 0.355 138 F C 0.385 176.037 175.800 -0.247 0.000 1.123 138 F CA -0.451 57.444 58.000 -0.174 0.000 1.021 138 F CB 0.846 39.639 39.000 -0.345 0.000 1.160 138 F HN 0.587 nan 8.300 nan 0.000 0.451 139 E N 4.330 124.457 120.200 -0.121 0.000 2.105 139 E HA 0.277 4.629 4.350 0.003 0.000 0.285 139 E C -0.929 175.467 176.600 -0.340 0.000 1.055 139 E CA -0.484 55.830 56.400 -0.145 0.000 0.843 139 E CB 0.503 30.123 29.700 -0.133 0.000 1.067 139 E HN 0.373 nan 8.360 nan 0.000 0.398 140 F N 3.358 123.144 119.950 -0.274 0.000 2.506 140 F HA 0.026 4.554 4.527 0.002 0.000 0.351 140 F C 0.573 176.152 175.800 -0.369 0.000 1.136 140 F CA 0.130 57.896 58.000 -0.390 0.000 1.298 140 F CB 0.358 39.040 39.000 -0.531 0.000 1.145 140 F HN 0.609 nan 8.300 nan 0.000 0.593 141 Y N -0.207 120.151 120.300 0.097 0.000 2.462 141 Y HA 0.049 4.615 4.550 0.026 0.000 0.261 141 Y C 0.926 176.915 175.900 0.147 0.000 1.146 141 Y CA -0.120 58.050 58.100 0.117 0.000 1.283 141 Y CB -0.589 37.957 38.460 0.143 0.000 1.090 141 Y HN 0.439 nan 8.280 nan 0.000 0.526 142 H N -1.472 117.755 119.070 0.262 0.000 2.797 142 H HA 0.439 4.995 4.556 0.000 0.000 0.362 142 H C -0.762 174.561 175.328 -0.009 0.000 1.183 142 H CA -1.418 54.707 56.048 0.127 0.000 1.197 142 H CB 1.516 31.350 29.762 0.120 0.000 1.835 142 H HN -0.123 nan 8.280 nan 0.000 0.567 143 K N 0.722 121.140 120.400 0.031 0.000 2.379 143 K HA 0.237 4.559 4.320 0.003 0.000 0.284 143 K C -1.169 175.273 176.600 -0.264 0.000 1.044 143 K CA -0.279 55.941 56.287 -0.111 0.000 0.974 143 K CB 0.220 32.711 32.500 -0.015 0.000 0.962 143 K HN 0.551 nan 8.250 nan 0.000 0.474 144 c N 6.985 125.281 118.600 -0.507 0.000 2.409 144 c HA 0.281 4.853 4.570 0.003 0.000 0.297 144 c C -0.507 173.341 174.090 -0.403 0.000 1.083 144 c CA -0.917 55.026 56.329 -0.643 0.000 1.515 144 c CB -0.997 40.648 42.510 -1.442 0.000 1.869 144 c HN 1.035 nan 8.230 nan 0.000 0.413 145 D N 3.337 123.596 120.400 -0.234 0.000 2.414 145 D HA 0.114 4.756 4.640 0.003 0.000 0.259 145 D C 0.977 177.171 176.300 -0.177 0.000 1.269 145 D CA -0.227 53.678 54.000 -0.159 0.000 1.028 145 D CB 0.514 41.262 40.800 -0.086 0.000 1.093 145 D HN 0.324 nan 8.370 nan 0.000 0.545 146 N N -0.405 118.207 118.700 -0.147 0.000 2.094 146 N HA -0.209 4.533 4.740 0.003 0.000 0.191 146 N C 1.536 176.956 175.510 -0.150 0.000 1.023 146 N CA 1.791 54.733 53.050 -0.180 0.000 0.857 146 N CB -0.429 37.983 38.487 -0.125 0.000 1.013 146 N HN 0.799 nan 8.380 nan 0.000 0.426 147 E N -0.056 120.091 120.200 -0.088 0.000 2.106 147 E HA -0.158 4.194 4.350 0.003 0.000 0.192 147 E C 2.090 178.672 176.600 -0.030 0.000 0.984 147 E CA 1.120 57.489 56.400 -0.052 0.000 0.806 147 E CB -0.647 29.040 29.700 -0.022 0.000 0.750 147 E HN 0.344 nan 8.360 nan 0.000 0.458 148 c N 0.916 119.501 118.600 -0.024 0.000 2.429 148 c HA -0.087 4.485 4.570 0.003 0.000 0.277 148 c C 2.732 176.800 174.090 -0.037 0.000 1.262 148 c CA 0.915 57.251 56.329 0.013 0.000 1.733 148 c CB -0.807 41.653 42.510 -0.084 0.000 2.010 148 c HN 0.527 nan 8.230 nan 0.000 0.483 149 M N 0.657 120.154 119.600 -0.173 0.000 2.159 149 M HA -0.087 4.395 4.480 0.003 0.000 0.263 149 M C 2.028 178.212 176.300 -0.193 0.000 1.063 149 M CA 1.884 57.054 55.300 -0.216 0.000 1.110 149 M CB -1.511 30.844 32.600 -0.407 0.000 1.374 149 M HN 0.562 nan 8.290 nan 0.000 0.411 150 E N 0.842 120.936 120.200 -0.177 0.000 2.150 150 E HA -0.113 4.239 4.350 0.003 0.000 0.193 150 E C 1.914 178.466 176.600 -0.079 0.000 0.985 150 E CA 1.809 58.120 56.400 -0.148 0.000 0.814 150 E CB -0.150 29.483 29.700 -0.113 0.000 0.752 150 E HN 0.484 nan 8.360 nan 0.000 0.466 151 S N -0.805 114.893 115.700 -0.003 0.000 2.402 151 S HA -0.102 4.370 4.470 0.003 0.000 0.229 151 S C 2.083 176.747 174.600 0.106 0.000 1.021 151 S CA 1.067 59.311 58.200 0.073 0.000 0.974 151 S CB -0.578 62.706 63.200 0.140 0.000 0.800 151 S HN 0.127 nan 8.310 nan 0.000 0.484 152 V N 2.349 122.314 119.914 0.084 0.000 2.358 152 V HA -0.100 4.022 4.120 0.003 0.000 0.246 152 V C 2.928 178.955 176.094 -0.111 0.000 1.047 152 V CA 2.019 64.328 62.300 0.015 0.000 1.035 152 V CB -0.726 31.092 31.823 -0.008 0.000 0.658 152 V HN 0.486 nan 8.190 nan 0.000 0.452 153 R N 1.246 121.563 120.500 -0.304 0.000 2.148 153 R HA -0.079 4.263 4.340 0.003 0.000 0.223 153 R C 1.614 177.803 176.300 -0.186 0.000 1.088 153 R CA 1.414 57.147 56.100 -0.612 0.000 0.985 153 R CB -0.279 29.564 30.300 -0.762 0.000 0.880 153 R HN 0.744 nan 8.270 nan 0.000 0.451 154 N N -0.725 117.931 118.700 -0.072 0.000 2.203 154 N HA 0.036 4.778 4.740 0.003 0.000 0.207 154 N C 0.552 176.088 175.510 0.044 0.000 1.130 154 N CA 0.580 53.634 53.050 0.006 0.000 0.861 154 N CB 0.841 39.328 38.487 -0.000 0.000 1.005 154 N HN 0.139 nan 8.380 nan 0.000 0.507 155 G N 0.316 109.150 108.800 0.057 0.000 2.246 155 G HA2 -0.257 3.705 3.960 0.003 0.000 0.273 155 G HA3 -0.257 3.705 3.960 0.003 0.000 0.273 155 G C 0.212 175.165 174.900 0.088 0.000 1.055 155 G CA 0.723 45.871 45.100 0.080 0.000 0.851 155 G HN 0.833 nan 8.290 nan 0.000 0.500 156 T N -3.225 111.391 114.554 0.103 0.000 3.487 156 T HA 0.446 4.798 4.350 0.003 0.000 0.287 156 T C 0.054 174.837 174.700 0.138 0.000 1.004 156 T CA -0.365 61.792 62.100 0.095 0.000 0.977 156 T CB 0.125 69.025 68.868 0.054 0.000 1.180 156 T HN 0.884 nan 8.240 nan 0.000 0.490 157 Y N 1.955 122.295 120.300 0.067 0.000 2.377 157 Y HA 0.465 5.015 4.550 -0.000 0.000 0.330 157 Y C -0.654 175.323 175.900 0.129 0.000 1.108 157 Y CA -0.544 57.626 58.100 0.117 0.000 1.308 157 Y CB 0.687 39.228 38.460 0.135 0.000 1.216 157 Y HN 0.114 nan 8.280 nan 0.000 0.518 158 D N 6.378 126.471 120.400 -0.511 0.000 2.468 158 D HA 0.005 4.647 4.640 0.003 0.000 0.218 158 D C 0.486 176.459 176.300 -0.546 0.000 1.155 158 D CA 0.164 53.920 54.000 -0.406 0.000 0.924 158 D CB -0.040 40.546 40.800 -0.357 0.000 1.029 158 D HN 0.774 nan 8.370 nan 0.000 0.515 159 Y N 4.447 124.583 120.300 -0.274 0.000 2.151 159 Y HA -0.182 4.364 4.550 -0.006 0.000 0.284 159 Y C -0.968 174.887 175.900 -0.075 0.000 1.166 159 Y CA 1.706 59.800 58.100 -0.011 0.000 1.163 159 Y CB -0.722 37.828 38.460 0.149 0.000 0.974 159 Y HN 0.320 nan 8.280 nan 0.000 0.511 160 P HA -0.205 nan 4.420 nan 0.000 0.217 160 P C 1.303 178.448 177.300 -0.259 0.000 1.150 160 P CA 2.107 65.150 63.100 -0.095 0.000 0.832 160 P CB -0.169 31.516 31.700 -0.024 0.000 0.787 161 Q N -1.151 118.415 119.800 -0.390 0.000 2.096 161 Q HA -0.189 4.153 4.340 0.003 0.000 0.204 161 Q C 1.071 176.665 176.000 -0.677 0.000 0.982 161 Q CA 1.651 57.099 55.803 -0.592 0.000 0.850 161 Q CB -0.374 27.834 28.738 -0.882 0.000 0.901 161 Q HN 0.316 nan 8.270 nan 0.000 0.422 162 Y N -1.120 118.938 120.300 -0.403 0.000 2.458 162 Y HA 0.222 4.771 4.550 -0.000 0.000 0.256 162 Y C 2.231 177.924 175.900 -0.345 0.000 1.159 162 Y CA 0.002 57.830 58.100 -0.454 0.000 1.261 162 Y CB 0.412 38.278 38.460 -0.990 0.000 1.119 162 Y HN 0.091 nan 8.280 nan 0.000 0.524 163 S N 0.763 116.292 115.700 -0.286 0.000 2.365 163 S HA -0.274 4.198 4.470 0.003 0.000 0.225 163 S C 2.094 176.625 174.600 -0.115 0.000 1.039 163 S CA 2.149 60.166 58.200 -0.307 0.000 1.033 163 S CB -0.062 62.961 63.200 -0.295 0.000 0.887 163 S HN 0.527 nan 8.310 nan 0.000 0.447 164 E N 1.177 121.332 120.200 -0.076 0.000 2.046 164 E HA -0.132 4.220 4.350 0.003 0.000 0.190 164 E C 2.068 178.673 176.600 0.009 0.000 0.982 164 E CA 1.834 58.217 56.400 -0.029 0.000 0.800 164 E CB -0.343 29.339 29.700 -0.031 0.000 0.756 164 E HN 0.822 nan 8.360 nan 0.000 0.449 165 E N 0.116 120.338 120.200 0.036 0.000 2.072 165 E HA -0.156 4.196 4.350 0.003 0.000 0.191 165 E C 2.145 178.823 176.600 0.130 0.000 0.985 165 E CA 1.049 57.502 56.400 0.088 0.000 0.801 165 E CB -0.424 29.354 29.700 0.129 0.000 0.750 165 E HN 0.226 nan 8.360 nan 0.000 0.452 166 A N 2.268 125.191 122.820 0.170 0.000 1.873 166 A HA -0.267 4.055 4.320 0.003 0.000 0.218 166 A C 2.354 179.979 177.584 0.068 0.000 1.193 166 A CA 2.028 54.202 52.037 0.229 0.000 0.629 166 A CB -0.789 18.372 19.000 0.268 0.000 0.826 166 A HN 0.269 nan 8.150 nan 0.000 0.447 167 R N -0.678 119.836 120.500 0.024 0.000 2.080 167 R HA -0.173 4.169 4.340 0.003 0.000 0.236 167 R C 2.333 178.615 176.300 -0.029 0.000 1.137 167 R CA 2.145 58.235 56.100 -0.016 0.000 0.943 167 R CB -0.794 29.504 30.300 -0.002 0.000 0.846 167 R HN 0.473 nan 8.270 nan 0.000 0.431 168 L N 0.534 121.756 121.223 -0.001 0.000 2.201 168 L HA -0.031 4.311 4.340 0.003 0.000 0.212 168 L C 2.786 179.655 176.870 -0.001 0.000 1.105 168 L CA 2.626 57.466 54.840 0.001 0.000 0.775 168 L CB -2.071 39.997 42.059 0.015 0.000 0.913 168 L HN 0.535 nan 8.230 nan 0.000 0.440 169 K N -0.211 120.198 120.400 0.014 0.000 2.026 169 K HA -0.171 4.151 4.320 0.003 0.000 0.208 169 K C 2.423 178.989 176.600 -0.057 0.000 1.048 169 K CA 1.371 57.678 56.287 0.033 0.000 0.929 169 K CB -0.795 31.788 32.500 0.139 0.000 0.713 169 K HN 0.739 nan 8.250 nan 0.000 0.439 170 R N 0.677 121.038 120.500 -0.232 0.000 2.083 170 R HA -0.086 4.256 4.340 0.003 0.000 0.237 170 R C 0.908 177.124 176.300 -0.139 0.000 1.137 170 R CA 1.312 57.208 56.100 -0.339 0.000 0.951 170 R CB -0.213 29.820 30.300 -0.446 0.000 0.851 170 R HN 0.608 nan 8.270 nan 0.000 0.434 171 E N 0.343 120.490 120.200 -0.088 0.000 2.323 171 E HA 0.013 4.365 4.350 0.003 0.000 0.313 171 E C 0.711 177.299 176.600 -0.020 0.000 1.236 171 E CA 0.451 56.826 56.400 -0.042 0.000 1.333 171 E CB 0.308 29.991 29.700 -0.028 0.000 1.138 171 E HN 0.502 nan 8.360 nan 0.000 0.492 172 E N 0.345 120.536 120.200 -0.015 0.000 2.241 172 E HA 0.088 4.440 4.350 0.003 0.000 0.264 172 E C 0.915 177.523 176.600 0.013 0.000 1.091 172 E CA 0.276 56.680 56.400 0.005 0.000 1.872 172 E CB -0.796 28.915 29.700 0.018 0.000 3.264 172 E HN 0.261 nan 8.360 nan 0.000 1.030 173 I N 0.000 120.580 120.570 0.016 0.000 2.984 173 I HA 0.000 4.172 4.170 0.003 0.000 0.288 173 I CA 0.000 61.319 61.300 0.032 0.000 1.566 173 I CB 0.000 38.034 38.000 0.057 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494