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 1mcw_1_M DATA FIRST_RESID 2 DATA SEQUENCE SALTQPPSAS GSLGQSVTIS cTGTSSDVGG YNYVSWYQQH AGKAPKVIIY DATA SEQUENCE EVNKRPSGVP DRFSGSKSGN TASLTVSGLQ AEDEADYYcS SYEGSDNFVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.020 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 A N 0.015 122.852 122.820 0.028 0.000 3.499 3 A HA 0.640 4.961 4.320 0.000 0.000 0.076 3 A C -1.494 176.124 177.584 0.057 0.000 1.316 3 A CA 0.542 52.602 52.037 0.039 0.000 1.327 3 A CB -0.693 18.330 19.000 0.038 0.000 1.061 3 A HN 1.446 nan 8.150 nan 0.000 0.486 4 L N -2.639 118.620 121.223 0.060 0.000 3.167 4 L HA 0.533 4.873 4.340 0.000 0.000 0.292 4 L C -1.812 175.100 176.870 0.070 0.000 0.899 4 L CA 0.804 55.685 54.840 0.068 0.000 1.068 4 L CB 0.841 42.949 42.059 0.083 0.000 1.653 4 L HN 1.168 nan 8.230 nan 0.000 0.373 5 T N 1.523 116.123 114.554 0.077 0.000 3.313 5 T HA 0.608 4.959 4.350 0.000 0.000 0.333 5 T C -1.440 173.326 174.700 0.111 0.000 0.904 5 T CA -0.274 61.878 62.100 0.086 0.000 1.079 5 T CB 0.965 69.877 68.868 0.074 0.000 1.017 5 T HN 0.751 nan 8.240 nan 0.000 0.471 6 Q N 1.981 121.859 119.800 0.129 0.000 2.315 6 Q HA 0.658 4.998 4.340 0.000 0.000 0.273 6 Q C -3.195 172.899 176.000 0.156 0.000 1.053 6 Q CA -2.412 53.496 55.803 0.175 0.000 0.817 6 Q CB 2.530 31.404 28.738 0.225 0.000 1.326 6 Q HN 0.147 nan 8.270 nan 0.000 0.423 7 P HA 0.160 nan 4.420 nan 0.000 0.275 7 P C -2.413 174.953 177.300 0.109 0.000 1.227 7 P CA -1.445 61.724 63.100 0.114 0.000 0.781 7 P CB 0.332 32.089 31.700 0.095 0.000 0.906 8 P HA 0.167 nan 4.420 nan 0.000 0.225 8 P C -0.576 176.764 177.300 0.066 0.000 1.813 8 P CA 0.220 63.366 63.100 0.078 0.000 1.013 8 P CB -0.134 31.608 31.700 0.070 0.000 1.961 9 S N -0.439 115.303 115.700 0.070 0.000 2.523 9 S HA 0.460 4.930 4.470 0.000 0.000 0.283 9 S C -1.903 172.730 174.600 0.056 0.000 0.748 9 S CA -0.135 58.102 58.200 0.062 0.000 1.321 9 S CB -0.707 62.524 63.200 0.052 0.000 1.633 9 S HN 0.526 nan 8.310 nan 0.000 0.439 10 A N 1.846 124.692 122.820 0.043 0.000 2.508 10 A HA 0.608 4.928 4.320 0.000 0.000 0.297 10 A C -0.761 176.829 177.584 0.010 0.000 1.036 10 A CA -0.311 51.736 52.037 0.018 0.000 0.957 10 A CB 0.904 19.901 19.000 -0.005 0.000 1.428 10 A HN 0.937 nan 8.150 nan 0.000 0.393 11 S N 1.099 116.803 115.700 0.008 0.000 2.513 11 S HA 0.766 5.236 4.470 0.000 0.000 0.276 11 S C 0.719 175.310 174.600 -0.014 0.000 1.254 11 S CA 0.218 58.421 58.200 0.006 0.000 1.053 11 S CB 1.543 64.751 63.200 0.014 0.000 0.958 11 S HN 1.475 nan 8.310 nan 0.000 0.491 12 G N 1.154 109.944 108.800 -0.017 0.000 3.222 12 G HA2 0.744 4.704 3.960 0.000 0.000 0.263 12 G HA3 0.744 4.704 3.960 0.000 0.000 0.263 12 G C -1.401 173.485 174.900 -0.023 0.000 1.312 12 G CA -0.762 44.317 45.100 -0.036 0.000 0.934 12 G HN 0.656 nan 8.290 nan 0.000 0.577 13 S N -0.894 114.786 115.700 -0.033 0.000 2.566 13 S HA 0.330 4.800 4.470 0.000 0.000 0.273 13 S C -0.765 173.812 174.600 -0.038 0.000 1.157 13 S CA -0.566 57.618 58.200 -0.027 0.000 0.938 13 S CB 1.756 64.942 63.200 -0.024 0.000 1.087 13 S HN 0.749 nan 8.310 nan 0.000 0.474 14 L N 3.140 124.341 121.223 -0.036 0.000 2.906 14 L HA 0.182 4.522 4.340 0.000 0.000 0.292 14 L C 1.042 177.885 176.870 -0.045 0.000 1.130 14 L CA 2.083 56.897 54.840 -0.043 0.000 0.940 14 L CB -0.969 41.061 42.059 -0.049 0.000 1.336 14 L HN 1.161 nan 8.230 nan 0.000 0.469 15 G N 3.657 112.425 108.800 -0.053 0.000 2.460 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.259 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.259 15 G C -0.093 174.768 174.900 -0.064 0.000 0.959 15 G CA 0.447 45.511 45.100 -0.061 0.000 1.330 15 G HN 0.743 nan 8.290 nan 0.000 0.451 16 Q N -0.674 119.078 119.800 -0.079 0.000 3.011 16 Q HA 0.749 5.089 4.340 0.000 0.000 0.223 16 Q C -0.030 175.908 176.000 -0.102 0.000 1.127 16 Q CA -0.144 55.611 55.803 -0.079 0.000 0.412 16 Q CB 1.476 30.175 28.738 -0.066 0.000 5.323 16 Q HN 0.620 nan 8.270 nan 0.000 0.286 17 S N -0.337 115.298 115.700 -0.108 0.000 2.558 17 S HA 0.448 4.918 4.470 0.000 0.000 0.277 17 S C -1.712 172.806 174.600 -0.137 0.000 1.143 17 S CA -0.594 57.524 58.200 -0.136 0.000 0.865 17 S CB 1.869 64.993 63.200 -0.127 0.000 1.102 17 S HN 0.254 nan 8.310 nan 0.000 0.454 18 V N 2.534 122.343 119.914 -0.174 0.000 2.487 18 V HA 0.723 4.843 4.120 0.000 0.000 0.298 18 V C 0.106 176.081 176.094 -0.199 0.000 1.028 18 V CA -0.768 61.419 62.300 -0.189 0.000 0.860 18 V CB 1.477 33.152 31.823 -0.247 0.000 0.991 18 V HN 0.977 nan 8.190 nan 0.000 0.427 19 T N 2.760 117.212 114.554 -0.170 0.000 2.855 19 T HA 0.839 5.189 4.350 0.000 0.000 0.281 19 T C -0.657 173.913 174.700 -0.217 0.000 1.007 19 T CA -0.589 61.402 62.100 -0.182 0.000 1.009 19 T CB 1.571 70.373 68.868 -0.110 0.000 0.983 19 T HN 0.462 nan 8.240 nan 0.000 0.455 20 I N 2.355 122.725 120.570 -0.333 0.000 2.466 20 I HA 0.455 4.625 4.170 0.000 0.000 0.289 20 I C 0.321 176.342 176.117 -0.160 0.000 1.026 20 I CA -1.028 60.035 61.300 -0.394 0.000 1.078 20 I CB 2.102 39.552 38.000 -0.917 0.000 1.249 20 I HN 0.835 nan 8.210 nan 0.000 0.429 21 S N 4.899 120.717 115.700 0.197 0.000 2.654 21 S HA 0.653 5.123 4.470 0.000 0.000 0.283 21 S C -0.612 174.289 174.600 0.500 0.000 1.180 21 S CA -0.278 58.109 58.200 0.311 0.000 1.021 21 S CB 1.708 65.022 63.200 0.191 0.000 1.018 21 S HN 0.810 nan 8.310 nan 0.000 0.532 22 c N 3.322 122.119 118.600 0.328 0.000 3.127 22 c HA 0.348 4.919 4.570 0.000 0.000 0.378 22 c C -0.087 174.087 174.090 0.141 0.000 0.961 22 c CA -0.521 55.933 56.329 0.208 0.000 1.266 22 c CB -0.428 42.152 42.510 0.117 0.000 1.594 22 c HN 1.062 nan 8.230 nan 0.000 0.571 23 T N 1.995 116.617 114.554 0.113 0.000 2.913 23 T HA 0.695 5.045 4.350 0.000 0.000 0.297 23 T C 0.586 175.328 174.700 0.069 0.000 1.029 23 T CA 0.315 62.465 62.100 0.083 0.000 1.104 23 T CB 1.511 70.421 68.868 0.069 0.000 0.964 23 T HN 1.118 nan 8.240 nan 0.000 0.532 24 G N 0.260 109.094 108.800 0.057 0.000 2.430 24 G HA2 0.513 4.473 3.960 0.000 0.000 0.300 24 G HA3 0.513 4.473 3.960 0.000 0.000 0.300 24 G C -0.545 174.378 174.900 0.039 0.000 1.330 24 G CA -0.370 44.758 45.100 0.046 0.000 0.813 24 G HN 0.827 nan 8.290 nan 0.000 0.487 25 T N -1.870 112.700 114.554 0.028 0.000 2.788 25 T HA 0.425 4.775 4.350 0.000 0.000 0.280 25 T C 1.799 176.513 174.700 0.023 0.000 0.984 25 T CA 1.053 63.165 62.100 0.020 0.000 0.972 25 T CB 1.239 70.111 68.868 0.006 0.000 1.039 25 T HN 1.357 nan 8.240 nan 0.000 0.530 26 S N 0.148 115.862 115.700 0.023 0.000 2.555 26 S HA -0.020 4.450 4.470 0.000 0.000 0.230 26 S C 1.670 176.299 174.600 0.049 0.000 0.978 26 S CA 1.250 59.472 58.200 0.037 0.000 0.934 26 S CB -0.681 62.539 63.200 0.033 0.000 0.766 26 S HN 0.765 nan 8.310 nan 0.000 0.533 27 S N 0.501 116.203 115.700 0.002 0.000 2.514 27 S HA 0.124 4.594 4.470 0.000 0.000 0.223 27 S C 0.823 175.304 174.600 -0.199 0.000 1.046 27 S CA 0.048 58.213 58.200 -0.058 0.000 0.914 27 S CB -0.266 62.847 63.200 -0.145 0.000 0.807 27 S HN 0.739 nan 8.310 nan 0.000 0.497 28 D N 2.930 123.262 120.400 -0.113 0.000 2.311 28 D HA 0.162 4.803 4.640 0.000 0.000 0.278 28 D C 1.997 178.323 176.300 0.044 0.000 1.189 28 D CA 0.266 54.228 54.000 -0.064 0.000 1.117 28 D CB -0.983 39.800 40.800 -0.029 0.000 1.168 28 D HN 0.060 nan 8.370 nan 0.000 0.509 29 V N -0.359 119.584 119.914 0.049 0.000 2.257 29 V HA -0.252 3.868 4.120 0.000 0.000 0.257 29 V C 2.476 178.609 176.094 0.065 0.000 1.077 29 V CA 2.635 64.972 62.300 0.061 0.000 1.063 29 V CB -2.021 29.835 31.823 0.056 0.000 0.664 29 V HN 0.672 nan 8.190 nan 0.000 0.450 30 G N -0.713 108.120 108.800 0.055 0.000 2.653 30 G HA2 0.270 4.230 3.960 0.000 0.000 0.212 30 G HA3 0.270 4.230 3.960 0.000 0.000 0.212 30 G C 1.042 175.984 174.900 0.068 0.000 1.138 30 G CA 0.941 46.074 45.100 0.054 0.000 0.782 30 G HN 0.991 nan 8.290 nan 0.000 0.535 31 G N -2.116 106.746 108.800 0.104 0.000 2.686 31 G HA2 0.287 4.247 3.960 0.000 0.000 0.158 31 G HA3 0.287 4.247 3.960 0.000 0.000 0.158 31 G C -0.222 174.809 174.900 0.218 0.000 1.438 31 G CA -0.277 44.912 45.100 0.149 0.000 0.781 31 G HN 0.158 nan 8.290 nan 0.000 1.041 32 Y N 0.123 120.419 120.300 -0.007 0.000 2.675 32 Y HA 0.723 5.273 4.550 0.000 0.000 0.328 32 Y C -0.556 175.327 175.900 -0.028 0.000 1.092 32 Y CA -1.747 56.360 58.100 0.011 0.000 1.190 32 Y CB 1.743 40.217 38.460 0.023 0.000 1.350 32 Y HN -0.002 nan 8.280 nan 0.000 0.525 33 N N 0.443 119.150 118.700 0.011 0.000 2.540 33 N HA 0.346 5.086 4.740 0.000 0.000 0.275 33 N C -2.010 173.136 175.510 -0.606 0.000 1.053 33 N CA -0.297 52.611 53.050 -0.238 0.000 0.876 33 N CB 0.290 38.571 38.487 -0.343 0.000 1.284 33 N HN 0.553 nan 8.380 nan 0.000 0.518 34 Y N 1.266 121.690 120.300 0.206 0.000 3.270 34 Y HA 0.095 4.645 4.550 0.000 0.000 0.211 34 Y C -0.659 175.318 175.900 0.128 0.000 0.778 34 Y CA -0.835 57.412 58.100 0.244 0.000 1.127 34 Y CB 0.386 39.168 38.460 0.537 0.000 1.229 34 Y HN 0.277 nan 8.280 nan 0.000 0.632 35 V N -1.770 118.205 119.914 0.102 0.000 2.769 35 V HA 0.919 5.039 4.120 0.000 0.000 0.312 35 V C -0.422 175.642 176.094 -0.051 0.000 1.058 35 V CA -0.262 62.039 62.300 0.001 0.000 0.952 35 V CB 2.140 33.953 31.823 -0.016 0.000 1.019 35 V HN 0.140 nan 8.190 nan 0.000 0.445 36 S N 2.778 118.350 115.700 -0.213 0.000 2.564 36 S HA 0.768 5.239 4.470 0.000 0.000 0.274 36 S C -2.062 172.242 174.600 -0.494 0.000 1.124 36 S CA -0.542 57.464 58.200 -0.323 0.000 0.869 36 S CB 1.606 64.485 63.200 -0.536 0.000 1.105 36 S HN 0.839 nan 8.310 nan 0.000 0.472 37 W N 2.284 123.442 121.300 -0.236 0.000 2.739 37 W HA 0.616 5.276 4.660 0.000 0.000 0.331 37 W C -1.422 175.032 176.519 -0.109 0.000 1.049 37 W CA -0.421 56.906 57.345 -0.029 0.000 1.234 37 W CB 1.133 30.619 29.460 0.044 0.000 1.404 37 W HN 0.548 nan 8.180 nan 0.000 0.477 38 Y N 1.524 122.000 120.300 0.293 0.000 2.446 38 Y HA 0.331 4.881 4.550 0.000 0.000 0.345 38 Y C 0.085 176.106 175.900 0.202 0.000 0.984 38 Y CA -1.230 57.002 58.100 0.221 0.000 1.058 38 Y CB 2.108 40.660 38.460 0.153 0.000 1.220 38 Y HN 0.265 nan 8.280 nan 0.000 0.455 39 Q N 3.616 123.558 119.800 0.235 0.000 2.425 39 Q HA 0.263 4.603 4.340 0.000 0.000 0.254 39 Q C -1.174 174.831 176.000 0.009 0.000 1.032 39 Q CA -0.770 54.996 55.803 -0.061 0.000 0.798 39 Q CB 1.129 29.875 28.738 0.012 0.000 1.210 39 Q HN 0.779 nan 8.270 nan 0.000 0.491 40 Q N 1.522 121.298 119.800 -0.040 0.000 2.299 40 Q HA 0.071 4.411 4.340 0.000 0.000 0.246 40 Q C 0.325 176.361 176.000 0.060 0.000 0.935 40 Q CA 0.017 55.866 55.803 0.076 0.000 0.887 40 Q CB 0.960 29.778 28.738 0.134 0.000 1.223 40 Q HN 0.722 nan 8.270 nan 0.000 0.439 41 H N 2.344 121.397 119.070 -0.029 0.000 2.555 41 H HA 0.061 4.617 4.556 0.000 0.000 0.269 41 H C 0.498 175.819 175.328 -0.013 0.000 0.988 41 H CA 0.624 56.658 56.048 -0.024 0.000 1.178 41 H CB 0.607 30.366 29.762 -0.004 0.000 1.373 41 H HN 0.745 nan 8.280 nan 0.000 0.588 42 A N -0.534 122.323 122.820 0.061 0.000 2.137 42 A HA -0.110 4.210 4.320 0.000 0.000 0.199 42 A C 1.107 178.733 177.584 0.069 0.000 0.864 42 A CA 0.415 52.482 52.037 0.049 0.000 1.429 42 A CB -1.517 17.498 19.000 0.024 0.000 1.284 42 A HN 0.443 nan 8.150 nan 0.000 0.671 43 G N -1.089 107.753 108.800 0.070 0.000 2.866 43 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 43 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 43 G C -0.169 174.766 174.900 0.059 0.000 1.476 43 G CA 0.853 45.988 45.100 0.058 0.000 1.048 43 G HN 0.586 nan 8.290 nan 0.000 0.542 44 K N 0.219 120.649 120.400 0.050 0.000 1.386 44 K HA 0.361 4.682 4.320 0.000 0.000 0.084 44 K C -0.057 176.560 176.600 0.029 0.000 2.391 44 K CA 0.356 56.665 56.287 0.036 0.000 1.047 44 K CB 0.187 32.707 32.500 0.034 0.000 2.660 44 K HN 1.829 nan 8.250 nan 0.000 0.355 45 A N 1.011 123.853 122.820 0.037 0.000 2.415 45 A HA 0.095 4.416 4.320 0.000 0.000 0.681 45 A C -2.707 174.904 177.584 0.045 0.000 0.138 45 A CA -0.438 51.614 52.037 0.025 0.000 0.054 45 A CB -1.076 17.931 19.000 0.012 0.000 3.941 45 A HN -0.011 nan 8.150 nan 0.000 0.545 46 P HA -0.247 nan 4.420 nan 0.000 0.233 46 P C 0.241 177.635 177.300 0.157 0.000 0.801 46 P CA 2.237 65.392 63.100 0.092 0.000 1.108 46 P CB 0.018 31.695 31.700 -0.039 0.000 0.711 47 K N -2.054 118.479 120.400 0.221 0.000 4.685 47 K HA -0.112 4.208 4.320 0.000 0.000 0.926 47 K C -0.918 175.861 176.600 0.297 0.000 1.632 47 K CA -0.015 56.406 56.287 0.222 0.000 1.408 47 K CB -1.453 31.108 32.500 0.102 0.000 2.811 47 K HN 0.087 nan 8.250 nan 0.000 0.212 48 V N 6.584 126.691 119.914 0.322 0.000 2.644 48 V HA 0.177 4.297 4.120 0.000 0.000 0.305 48 V C 0.754 176.824 176.094 -0.039 0.000 1.053 48 V CA 0.850 63.062 62.300 -0.147 0.000 1.186 48 V CB 0.137 31.685 31.823 -0.458 0.000 0.895 48 V HN 0.529 nan 8.190 nan 0.000 0.490 49 I N 8.626 129.171 120.570 -0.041 0.000 2.420 49 I HA 0.584 4.754 4.170 0.000 0.000 0.282 49 I C -0.567 175.564 176.117 0.023 0.000 1.019 49 I CA -0.820 60.451 61.300 -0.048 0.000 1.130 49 I CB 1.002 38.955 38.000 -0.079 0.000 1.262 49 I HN 0.969 nan 8.210 nan 0.000 0.454 50 I N 6.993 127.554 120.570 -0.015 0.000 8.673 50 I HA -0.203 3.967 4.170 0.000 0.000 0.126 50 I C -1.998 174.125 176.117 0.010 0.000 1.860 50 I CA 1.010 62.284 61.300 -0.044 0.000 2.038 50 I CB -1.101 36.914 38.000 0.024 0.000 3.874 50 I HN 0.938 nan 8.210 nan 0.000 0.169 51 Y N 4.632 124.901 120.300 -0.051 0.000 2.615 51 Y HA 0.767 5.317 4.550 0.000 0.000 0.341 51 Y C 0.864 176.751 175.900 -0.022 0.000 1.089 51 Y CA -0.410 57.643 58.100 -0.078 0.000 1.049 51 Y CB 0.627 39.022 38.460 -0.109 0.000 1.296 51 Y HN 0.764 nan 8.280 nan 0.000 0.470 52 E N -0.322 119.998 120.200 0.201 0.000 3.208 52 E HA -0.282 4.069 4.350 0.000 0.000 0.277 52 E C 0.090 176.684 176.600 -0.009 0.000 0.989 52 E CA 1.673 58.136 56.400 0.106 0.000 0.850 52 E CB -0.852 28.959 29.700 0.185 0.000 1.429 52 E HN 0.879 nan 8.360 nan 0.000 0.463 53 V N -1.296 118.606 119.914 -0.019 0.000 0.719 53 V HA -0.140 3.980 4.120 0.000 0.000 0.092 53 V C -1.735 174.342 176.094 -0.029 0.000 1.110 53 V CA 0.221 62.513 62.300 -0.013 0.000 3.168 53 V CB -0.458 31.348 31.823 -0.028 0.000 0.369 53 V HN 0.292 nan 8.190 nan 0.000 0.348 54 N N 2.398 121.057 118.700 -0.068 0.000 2.699 54 N HA 0.588 5.328 4.740 0.000 0.000 0.232 54 N C -1.079 174.307 175.510 -0.205 0.000 1.027 54 N CA -0.324 52.662 53.050 -0.107 0.000 0.920 54 N CB 1.147 39.595 38.487 -0.064 0.000 1.148 54 N HN 0.431 nan 8.380 nan 0.000 0.509 55 K N 1.643 121.798 120.400 -0.409 0.000 2.626 55 K HA 0.279 4.599 4.320 0.000 0.000 0.223 55 K C -0.447 175.185 176.600 -1.613 0.000 0.992 55 K CA -0.206 55.570 56.287 -0.852 0.000 1.024 55 K CB 1.016 32.995 32.500 -0.869 0.000 1.225 55 K HN 0.339 nan 8.250 nan 0.000 0.498 56 R N 3.635 123.679 120.500 -0.761 0.000 2.308 56 R HA 0.188 4.528 4.340 0.000 0.000 0.325 56 R C -1.941 174.355 176.300 -0.007 0.000 1.161 56 R CA -1.620 54.270 56.100 -0.350 0.000 1.022 56 R CB 0.246 30.481 30.300 -0.110 0.000 1.091 56 R HN 0.377 nan 8.270 nan 0.000 0.497 57 P HA -0.105 nan 4.420 nan 0.000 0.272 57 P C -0.460 176.958 177.300 0.197 0.000 1.243 57 P CA -0.087 63.340 63.100 0.545 0.000 0.803 57 P CB 0.493 32.421 31.700 0.380 0.000 0.974 58 S N 0.005 115.783 115.700 0.129 0.000 3.225 58 S HA 0.175 4.646 4.470 0.000 0.000 0.378 58 S C 1.543 176.178 174.600 0.058 0.000 1.190 58 S CA 1.270 59.512 58.200 0.071 0.000 1.104 58 S CB -1.651 61.572 63.200 0.039 0.000 0.795 58 S HN 0.941 nan 8.310 nan 0.000 0.517 59 G N 2.597 111.430 108.800 0.054 0.000 2.225 59 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 59 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 59 G C 0.139 175.066 174.900 0.045 0.000 1.024 59 G CA 0.073 45.200 45.100 0.044 0.000 0.784 59 G HN 0.734 nan 8.290 nan 0.000 0.507 60 V N 2.999 122.943 119.914 0.049 0.000 2.356 60 V HA 0.338 4.458 4.120 0.000 0.000 0.258 60 V C -1.216 174.937 176.094 0.099 0.000 1.065 60 V CA -1.377 60.939 62.300 0.027 0.000 0.935 60 V CB 1.033 32.850 31.823 -0.011 0.000 1.061 60 V HN 0.287 nan 8.190 nan 0.000 0.484 61 P HA 0.067 nan 4.420 nan 0.000 0.267 61 P C 0.638 178.117 177.300 0.298 0.000 1.205 61 P CA 0.047 63.260 63.100 0.189 0.000 0.765 61 P CB 0.789 32.592 31.700 0.171 0.000 0.828 62 D N 4.588 125.083 120.400 0.159 0.000 2.242 62 D HA -0.256 4.384 4.640 0.000 0.000 0.190 62 D C 0.908 177.253 176.300 0.075 0.000 1.012 62 D CA 1.716 55.787 54.000 0.118 0.000 0.875 62 D CB -0.174 40.642 40.800 0.027 0.000 0.922 62 D HN 0.259 nan 8.370 nan 0.000 0.448 63 R N -0.035 120.362 120.500 -0.173 0.000 2.753 63 R HA 0.116 4.456 4.340 0.000 0.000 0.213 63 R C -0.442 175.449 176.300 -0.681 0.000 1.591 63 R CA 0.020 55.855 56.100 -0.442 0.000 1.410 63 R CB -2.103 27.921 30.300 -0.460 0.000 0.985 63 R HN 0.168 nan 8.270 nan 0.000 0.496 64 F N -0.710 119.185 119.950 -0.092 0.000 2.575 64 F HA 0.715 5.242 4.527 0.000 0.000 0.330 64 F C 0.156 175.876 175.800 -0.132 0.000 1.056 64 F CA -1.217 56.706 58.000 -0.128 0.000 0.964 64 F CB 1.857 40.795 39.000 -0.103 0.000 1.258 64 F HN -0.072 nan 8.300 nan 0.000 0.484 65 S N -0.385 115.322 115.700 0.011 0.000 2.561 65 S HA 0.521 4.992 4.470 0.000 0.000 0.292 65 S C -0.459 174.090 174.600 -0.086 0.000 1.107 65 S CA -1.027 57.141 58.200 -0.054 0.000 0.969 65 S CB 0.699 63.849 63.200 -0.084 0.000 1.150 65 S HN 1.042 nan 8.310 nan 0.000 0.451 66 G N 1.216 109.995 108.800 -0.034 0.000 2.651 66 G HA2 0.689 4.649 3.960 0.000 0.000 0.260 66 G HA3 0.689 4.649 3.960 0.000 0.000 0.260 66 G C -0.015 174.887 174.900 0.003 0.000 1.216 66 G CA 0.209 45.321 45.100 0.020 0.000 0.913 66 G HN 2.011 nan 8.290 nan 0.000 0.535 67 S N -1.123 114.602 115.700 0.042 0.000 2.802 67 S HA 0.381 4.851 4.470 0.000 0.000 0.272 67 S C -1.194 173.440 174.600 0.056 0.000 0.788 67 S CA 0.017 58.233 58.200 0.026 0.000 1.016 67 S CB 0.188 63.387 63.200 -0.002 0.000 1.278 67 S HN 1.711 nan 8.310 nan 0.000 0.494 68 K N 1.092 121.519 120.400 0.045 0.000 2.636 68 K HA 0.502 4.822 4.320 0.000 0.000 0.268 68 K C -0.525 176.097 176.600 0.037 0.000 0.958 68 K CA -0.209 56.112 56.287 0.057 0.000 0.875 68 K CB 0.815 33.363 32.500 0.080 0.000 1.382 68 K HN 0.585 nan 8.250 nan 0.000 0.405 69 S N 0.948 116.670 115.700 0.036 0.000 2.548 69 S HA 0.275 4.745 4.470 0.000 0.000 0.215 69 S C 0.711 175.327 174.600 0.027 0.000 0.976 69 S CA 0.496 58.711 58.200 0.024 0.000 0.908 69 S CB 0.690 63.901 63.200 0.020 0.000 0.781 69 S HN 0.842 nan 8.310 nan 0.000 0.519 70 G N 1.783 110.605 108.800 0.036 0.000 2.680 70 G HA2 0.051 4.011 3.960 0.000 0.000 0.092 70 G HA3 0.051 4.011 3.960 0.000 0.000 0.092 70 G C 0.136 175.063 174.900 0.045 0.000 1.097 70 G CA -0.302 44.820 45.100 0.037 0.000 1.368 70 G HN 0.180 nan 8.290 nan 0.000 0.619 71 N N 0.365 119.092 118.700 0.045 0.000 2.250 71 N HA 0.158 4.898 4.740 0.000 0.000 0.181 71 N C 0.229 175.773 175.510 0.057 0.000 1.017 71 N CA 1.446 54.525 53.050 0.047 0.000 0.866 71 N CB 0.244 38.756 38.487 0.041 0.000 0.985 71 N HN 0.415 nan 8.380 nan 0.000 0.429 72 T N 0.013 114.602 114.554 0.060 0.000 2.767 72 T HA 0.762 5.112 4.350 0.000 0.000 0.284 72 T C -0.607 174.143 174.700 0.085 0.000 0.973 72 T CA -0.811 61.333 62.100 0.073 0.000 0.996 72 T CB 1.833 70.737 68.868 0.061 0.000 0.927 72 T HN 0.093 nan 8.240 nan 0.000 0.456 73 A N 2.519 125.412 122.820 0.122 0.000 2.520 73 A HA 0.854 5.174 4.320 0.000 0.000 0.298 73 A C -0.189 177.544 177.584 0.247 0.000 1.051 73 A CA -0.919 51.213 52.037 0.158 0.000 0.690 73 A CB 1.519 20.617 19.000 0.163 0.000 1.281 73 A HN 0.938 nan 8.150 nan 0.000 0.402 74 S N 0.597 116.411 115.700 0.191 0.000 2.740 74 S HA 0.902 5.372 4.470 0.000 0.000 0.300 74 S C -0.830 173.767 174.600 -0.004 0.000 1.147 74 S CA -0.695 57.577 58.200 0.119 0.000 0.871 74 S CB 1.631 64.841 63.200 0.016 0.000 1.173 74 S HN 1.963 nan 8.310 nan 0.000 0.510 75 L N 0.817 121.865 121.223 -0.292 0.000 2.526 75 L HA 0.705 5.046 4.340 0.000 0.000 0.263 75 L C -1.108 175.525 176.870 -0.395 0.000 0.943 75 L CA -0.434 54.155 54.840 -0.418 0.000 0.859 75 L CB 2.043 43.563 42.059 -0.898 0.000 1.313 75 L HN 1.042 nan 8.230 nan 0.000 0.406 76 T N 1.050 115.452 114.554 -0.253 0.000 2.925 76 T HA 0.755 5.105 4.350 0.000 0.000 0.285 76 T C -0.501 174.060 174.700 -0.232 0.000 1.021 76 T CA -0.728 61.235 62.100 -0.229 0.000 1.042 76 T CB 1.879 70.644 68.868 -0.172 0.000 1.037 76 T HN 0.420 nan 8.240 nan 0.000 0.481 77 V N 1.797 121.547 119.914 -0.274 0.000 2.349 77 V HA 0.485 4.605 4.120 0.000 0.000 0.284 77 V C 0.335 176.228 176.094 -0.335 0.000 1.014 77 V CA -0.898 61.165 62.300 -0.395 0.000 0.826 77 V CB 1.057 32.643 31.823 -0.395 0.000 1.009 77 V HN 1.051 nan 8.190 nan 0.000 0.431 78 S N 4.187 119.684 115.700 -0.339 0.000 2.416 78 S HA 0.606 5.076 4.470 0.000 0.000 0.287 78 S C 0.604 175.055 174.600 -0.248 0.000 1.139 78 S CA 0.629 58.684 58.200 -0.241 0.000 1.058 78 S CB -0.079 63.009 63.200 -0.186 0.000 0.967 78 S HN 1.990 nan 8.310 nan 0.000 0.495 79 G N 3.716 112.402 108.800 -0.190 0.000 3.285 79 G HA2 -0.107 3.854 3.960 0.000 0.000 0.685 79 G HA3 -0.107 3.854 3.960 0.000 0.000 0.685 79 G C -0.715 174.088 174.900 -0.162 0.000 0.938 79 G CA -0.151 44.859 45.100 -0.149 0.000 0.778 79 G HN 1.257 nan 8.290 nan 0.000 0.515 80 L N 0.845 121.998 121.223 -0.117 0.000 2.472 80 L HA 0.938 5.278 4.340 0.000 0.000 0.256 80 L C 1.051 177.890 176.870 -0.051 0.000 1.111 80 L CA 0.340 55.126 54.840 -0.090 0.000 0.800 80 L CB 0.982 42.996 42.059 -0.076 0.000 1.286 80 L HN 0.814 nan 8.230 nan 0.000 0.479 81 Q N 0.269 120.060 119.800 -0.015 0.000 2.286 81 Q HA 0.637 4.977 4.340 0.000 0.000 0.243 81 Q C 0.762 176.771 176.000 0.015 0.000 0.752 81 Q CA 0.156 55.965 55.803 0.010 0.000 0.950 81 Q CB 0.553 29.319 28.738 0.046 0.000 1.253 81 Q HN 1.128 nan 8.270 nan 0.000 0.492 82 A N 0.332 123.169 122.820 0.028 0.000 3.471 82 A HA -0.247 4.073 4.320 0.000 0.000 0.215 82 A C 1.222 178.836 177.584 0.049 0.000 0.771 82 A CA 0.949 52.996 52.037 0.016 0.000 1.954 82 A CB -1.908 17.071 19.000 -0.036 0.000 0.794 82 A HN 0.248 nan 8.150 nan 0.000 0.652 83 E N 0.885 121.148 120.200 0.105 0.000 2.516 83 E HA 0.087 4.437 4.350 0.000 0.000 0.199 83 E C 0.913 177.665 176.600 0.253 0.000 1.069 83 E CA 1.016 57.538 56.400 0.203 0.000 0.876 83 E CB -0.217 29.674 29.700 0.318 0.000 0.843 83 E HN 0.804 nan 8.360 nan 0.000 0.530 84 D N 0.669 121.189 120.400 0.200 0.000 2.183 84 D HA -0.093 4.547 4.640 0.000 0.000 0.205 84 D C 0.272 176.724 176.300 0.253 0.000 0.962 84 D CA 0.541 54.685 54.000 0.240 0.000 0.849 84 D CB -0.091 40.771 40.800 0.102 0.000 0.978 84 D HN 0.323 nan 8.370 nan 0.000 0.488 85 E N 0.755 121.042 120.200 0.145 0.000 2.220 85 E HA 0.416 4.766 4.350 0.000 0.000 0.272 85 E C -0.251 176.416 176.600 0.113 0.000 1.099 85 E CA -0.387 56.101 56.400 0.146 0.000 0.907 85 E CB 0.805 30.557 29.700 0.087 0.000 1.022 85 E HN 0.154 nan 8.360 nan 0.000 0.428 86 A N 3.831 126.807 122.820 0.260 0.000 4.431 86 A HA 0.404 4.724 4.320 0.000 0.000 0.247 86 A C -1.244 176.215 177.584 -0.210 0.000 0.974 86 A CA -0.820 51.142 52.037 -0.124 0.000 0.633 86 A CB 0.904 19.714 19.000 -0.318 0.000 1.698 86 A HN 0.614 nan 8.150 nan 0.000 0.843 87 D N 0.159 120.290 120.400 -0.448 0.000 2.256 87 D HA 0.583 5.223 4.640 0.000 0.000 0.240 87 D C -1.856 173.990 176.300 -0.757 0.000 1.062 87 D CA 0.482 54.232 54.000 -0.418 0.000 0.832 87 D CB 1.165 41.815 40.800 -0.251 0.000 1.135 87 D HN 0.329 nan 8.370 nan 0.000 0.484 88 Y N 2.016 122.154 120.300 -0.269 0.000 2.328 88 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 88 Y C -0.352 175.494 175.900 -0.090 0.000 0.958 88 Y CA -0.777 57.301 58.100 -0.037 0.000 1.167 88 Y CB 0.950 39.495 38.460 0.142 0.000 1.151 88 Y HN 0.243 nan 8.280 nan 0.000 0.470 89 Y N 1.257 121.806 120.300 0.414 0.000 2.587 89 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 89 Y C -0.107 175.711 175.900 -0.138 0.000 1.065 89 Y CA -1.508 56.726 58.100 0.223 0.000 1.126 89 Y CB 1.495 40.072 38.460 0.196 0.000 1.279 89 Y HN 0.615 nan 8.280 nan 0.000 0.489 90 c N 0.860 119.307 118.600 -0.255 0.000 2.712 90 c HA 0.918 5.488 4.570 0.000 0.000 0.308 90 c C -1.343 172.499 174.090 -0.413 0.000 1.201 90 c CA -0.323 55.456 56.329 -0.918 0.000 1.554 90 c CB 0.561 41.980 42.510 -1.818 0.000 2.117 90 c HN 0.815 nan 8.230 nan 0.000 0.480 91 S N 3.039 118.457 115.700 -0.469 0.000 2.649 91 S HA 0.484 4.954 4.470 0.000 0.000 0.274 91 S C -1.009 173.480 174.600 -0.186 0.000 1.176 91 S CA -0.370 57.642 58.200 -0.314 0.000 0.988 91 S CB 1.486 64.326 63.200 -0.600 0.000 1.071 91 S HN 0.971 nan 8.310 nan 0.000 0.478 92 S N 2.592 118.267 115.700 -0.041 0.000 2.437 92 S HA 0.537 5.007 4.470 0.000 0.000 0.305 92 S C -0.452 174.278 174.600 0.217 0.000 1.109 92 S CA -0.517 57.728 58.200 0.074 0.000 1.099 92 S CB 0.249 63.486 63.200 0.061 0.000 1.004 92 S HN 0.611 nan 8.310 nan 0.000 0.475 93 Y N 4.344 124.758 120.300 0.189 0.000 2.757 93 Y HA 0.111 4.661 4.550 0.000 0.000 0.344 93 Y C 0.582 176.490 175.900 0.013 0.000 1.263 93 Y CA 0.225 58.491 58.100 0.276 0.000 1.493 93 Y CB 0.256 38.924 38.460 0.346 0.000 1.342 93 Y HN 0.790 nan 8.280 nan 0.000 0.627 94 E N 2.553 122.720 120.200 -0.054 0.000 3.078 94 E HA 0.326 4.676 4.350 0.000 0.000 0.233 94 E C 1.444 177.332 176.600 -1.186 0.000 0.746 94 E CA -0.299 55.767 56.400 -0.556 0.000 1.490 94 E CB 0.029 29.659 29.700 -0.116 0.000 1.807 94 E HN 0.787 nan 8.360 nan 0.000 0.463 95 G N 0.385 108.876 108.800 -0.515 0.000 2.422 95 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 95 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 95 G C 0.296 175.241 174.900 0.075 0.000 1.146 95 G CA 1.114 46.079 45.100 -0.225 0.000 0.769 95 G HN 0.417 nan 8.290 nan 0.000 0.547 96 S N -1.160 114.692 115.700 0.254 0.000 2.523 96 S HA 0.287 4.758 4.470 0.000 0.000 0.335 96 S C -0.883 173.778 174.600 0.102 0.000 0.817 96 S CA 0.036 58.414 58.200 0.297 0.000 0.800 96 S CB 0.351 63.653 63.200 0.168 0.000 1.106 96 S HN 0.200 nan 8.310 nan 0.000 0.490 97 D N 1.796 122.178 120.400 -0.030 0.000 2.746 97 D HA -0.136 4.504 4.640 0.000 0.000 0.236 97 D C -0.163 175.972 176.300 -0.276 0.000 1.129 97 D CA 2.153 56.038 54.000 -0.192 0.000 0.691 97 D CB -1.760 38.976 40.800 -0.107 0.000 1.077 97 D HN 1.063 nan 8.370 nan 0.000 0.432 98 N N -0.772 117.747 118.700 -0.302 0.000 3.049 98 N HA 0.538 5.278 4.740 0.000 0.000 0.244 98 N C -0.616 174.802 175.510 -0.154 0.000 1.203 98 N CA -0.932 51.866 53.050 -0.419 0.000 0.945 98 N CB 1.402 39.778 38.487 -0.184 0.000 1.616 98 N HN 0.084 nan 8.380 nan 0.000 0.505 99 F N -1.783 118.266 119.950 0.166 0.000 2.831 99 F HA 0.820 5.347 4.527 0.000 0.000 0.318 99 F C -1.476 174.431 175.800 0.178 0.000 1.174 99 F CA -1.260 56.849 58.000 0.181 0.000 0.918 99 F CB 1.196 40.298 39.000 0.169 0.000 1.364 99 F HN 0.310 nan 8.300 nan 0.000 0.475 100 V N -0.717 119.489 119.914 0.487 0.000 2.808 100 V HA 0.693 4.813 4.120 0.000 0.000 0.308 100 V C -1.479 174.813 176.094 0.330 0.000 1.099 100 V CA -0.790 61.749 62.300 0.398 0.000 0.920 100 V CB 1.445 33.395 31.823 0.213 0.000 1.014 100 V HN 0.765 nan 8.190 nan 0.000 0.425 101 F N 1.510 121.482 119.950 0.037 0.000 2.525 101 F HA 1.059 5.586 4.527 0.000 0.000 0.346 101 F C 0.957 176.762 175.800 0.008 0.000 1.072 101 F CA -0.850 57.141 58.000 -0.015 0.000 1.033 101 F CB 1.794 40.746 39.000 -0.080 0.000 1.324 101 F HN 1.038 nan 8.300 nan 0.000 0.491 102 G N -0.849 108.123 108.800 0.287 0.000 2.547 102 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 102 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 102 G C -1.959 173.162 174.900 0.369 0.000 1.471 102 G CA -0.688 44.552 45.100 0.233 0.000 0.798 102 G HN 0.681 nan 8.290 nan 0.000 0.504 103 T N -1.136 113.623 114.554 0.341 0.000 2.876 103 T HA 0.858 5.208 4.350 0.000 0.000 0.289 103 T C 0.506 175.301 174.700 0.159 0.000 1.014 103 T CA 0.988 63.299 62.100 0.351 0.000 0.986 103 T CB 1.428 70.625 68.868 0.549 0.000 1.021 103 T HN 2.059 nan 8.240 nan 0.000 0.458 104 G N 1.713 110.545 108.800 0.054 0.000 2.623 104 G HA2 0.284 4.244 3.960 0.000 0.000 0.085 104 G HA3 0.284 4.244 3.960 0.000 0.000 0.085 104 G C -0.509 174.464 174.900 0.121 0.000 1.116 104 G CA -0.018 45.137 45.100 0.092 0.000 1.200 104 G HN 0.868 nan 8.290 nan 0.000 0.556 105 T N 1.369 116.022 114.554 0.165 0.000 2.437 105 T HA 0.225 4.575 4.350 0.000 0.000 0.212 105 T C 0.603 175.338 174.700 0.058 0.000 1.046 105 T CA 2.126 64.300 62.100 0.123 0.000 1.191 105 T CB -0.036 68.890 68.868 0.096 0.000 1.010 105 T HN 1.825 nan 8.240 nan 0.000 0.462 106 K N 1.001 121.402 120.400 0.001 0.000 2.897 106 K HA -0.108 4.212 4.320 0.000 0.000 0.210 106 K C 0.513 177.200 176.600 0.145 0.000 1.316 106 K CA 1.056 57.238 56.287 -0.174 0.000 0.657 106 K CB -1.753 30.244 32.500 -0.838 0.000 2.332 106 K HN 0.625 nan 8.250 nan 0.000 0.576 107 V N -2.676 117.337 119.914 0.165 0.000 3.174 107 V HA 0.413 4.533 4.120 0.000 0.000 0.254 107 V C 0.516 176.676 176.094 0.111 0.000 1.120 107 V CA 1.280 63.679 62.300 0.165 0.000 1.114 107 V CB 0.655 32.550 31.823 0.119 0.000 0.756 107 V HN 0.284 nan 8.190 nan 0.000 0.467 108 T N 2.822 117.421 114.554 0.075 0.000 3.060 108 T HA 0.521 4.871 4.350 0.000 0.000 0.367 108 T C -0.564 174.161 174.700 0.042 0.000 1.229 108 T CA 0.143 62.282 62.100 0.066 0.000 1.104 108 T CB 0.965 69.866 68.868 0.055 0.000 1.083 108 T HN 0.582 nan 8.240 nan 0.000 0.524 109 V N 5.817 125.759 119.914 0.046 0.000 2.294 109 V HA 0.626 4.746 4.120 0.000 0.000 0.272 109 V C -0.047 176.058 176.094 0.017 0.000 1.027 109 V CA -0.743 61.565 62.300 0.014 0.000 0.823 109 V CB -0.264 31.559 31.823 -0.000 0.000 1.030 109 V HN 0.679 nan 8.190 nan 0.000 0.457 110 L N 4.105 125.340 121.223 0.019 0.000 2.569 110 L HA 0.933 5.273 4.340 0.000 0.000 0.247 110 L C 1.342 178.203 176.870 -0.016 0.000 1.135 110 L CA -0.348 54.507 54.840 0.024 0.000 0.812 110 L CB 0.102 42.192 42.059 0.050 0.000 1.431 110 L HN 0.898 nan 8.230 nan 0.000 0.499 111 G N -0.452 108.338 108.800 -0.017 0.000 2.175 111 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 111 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 111 G C 0.248 175.106 174.900 -0.071 0.000 0.982 111 G CA -0.117 44.963 45.100 -0.034 0.000 0.641 111 G HN 0.589 nan 8.290 nan 0.000 0.527 112 Q N 1.274 121.003 119.800 -0.118 0.000 2.279 112 Q HA 0.463 4.803 4.340 0.000 0.000 0.256 112 Q C -2.188 173.705 176.000 -0.179 0.000 0.937 112 Q CA -1.532 54.106 55.803 -0.274 0.000 0.933 112 Q CB 1.526 29.874 28.738 -0.650 0.000 1.189 112 Q HN 0.359 nan 8.270 nan 0.000 0.417 113 P HA 0.280 nan 4.420 nan 0.000 0.285 113 P C -1.006 176.341 177.300 0.078 0.000 1.259 113 P CA -0.353 62.742 63.100 -0.009 0.000 0.794 113 P CB 0.952 32.649 31.700 -0.006 0.000 0.940 114 K N 1.764 122.259 120.400 0.158 0.000 2.297 114 K HA 0.620 4.940 4.320 0.000 0.000 0.286 114 K C -0.023 176.722 176.600 0.243 0.000 1.053 114 K CA -0.228 56.219 56.287 0.268 0.000 0.940 114 K CB 0.841 33.462 32.500 0.202 0.000 1.019 114 K HN 0.592 nan 8.250 nan 0.000 0.475 115 A N 3.400 126.419 122.820 0.332 0.000 2.524 115 A HA 0.582 4.902 4.320 0.000 0.000 0.286 115 A C -1.327 176.441 177.584 0.307 0.000 1.203 115 A CA -1.050 51.149 52.037 0.270 0.000 0.736 115 A CB 1.128 20.239 19.000 0.185 0.000 1.322 115 A HN 0.741 nan 8.150 nan 0.000 0.424 116 N N 1.044 119.857 118.700 0.189 0.000 2.362 116 N HA 0.585 5.325 4.740 0.000 0.000 0.298 116 N C -2.924 172.637 175.510 0.084 0.000 1.048 116 N CA -1.413 51.712 53.050 0.124 0.000 0.858 116 N CB 1.907 40.484 38.487 0.150 0.000 1.218 116 N HN 0.425 nan 8.380 nan 0.000 0.488 117 P HA 0.046 nan 4.420 nan 0.000 0.271 117 P C -0.720 176.623 177.300 0.072 0.000 1.226 117 P CA -0.085 63.130 63.100 0.192 0.000 0.765 117 P CB 0.433 32.411 31.700 0.464 0.000 0.835 118 T N 3.767 118.329 114.554 0.014 0.000 3.414 118 T HA 0.102 4.452 4.350 0.000 0.000 0.304 118 T C 0.788 175.484 174.700 -0.007 0.000 1.241 118 T CA -0.170 61.930 62.100 0.000 0.000 1.076 118 T CB -0.600 68.262 68.868 -0.010 0.000 1.134 118 T HN 0.304 nan 8.240 nan 0.000 0.759 119 V N 3.904 123.819 119.914 0.002 0.000 3.233 119 V HA 0.047 4.167 4.120 0.000 0.000 0.290 119 V C 0.268 176.314 176.094 -0.080 0.000 1.275 119 V CA 1.098 63.382 62.300 -0.027 0.000 1.375 119 V CB 0.692 32.487 31.823 -0.046 0.000 0.980 119 V HN 0.864 nan 8.190 nan 0.000 0.521 120 T N 6.175 120.644 114.554 -0.142 0.000 3.842 120 T HA 0.287 4.637 4.350 0.000 0.000 0.336 120 T C -1.028 173.386 174.700 -0.477 0.000 0.900 120 T CA -0.300 61.605 62.100 -0.325 0.000 1.022 120 T CB 0.852 69.490 68.868 -0.384 0.000 1.068 120 T HN 0.919 nan 8.240 nan 0.000 0.464 121 L N 5.230 126.203 121.223 -0.416 0.000 2.276 121 L HA 0.863 5.203 4.340 0.000 0.000 0.286 121 L C -1.541 175.104 176.870 -0.375 0.000 1.061 121 L CA 0.149 54.830 54.840 -0.264 0.000 0.807 121 L CB -0.080 41.919 42.059 -0.099 0.000 1.177 121 L HN 0.517 nan 8.230 nan 0.000 0.429 122 F N 4.418 124.442 119.950 0.122 0.000 2.588 122 F HA 0.775 5.302 4.527 0.000 0.000 0.314 122 F C -2.237 173.614 175.800 0.085 0.000 1.069 122 F CA -2.282 55.772 58.000 0.090 0.000 0.931 122 F CB 1.119 40.150 39.000 0.051 0.000 1.260 122 F HN 0.364 nan 8.300 nan 0.000 0.465 123 P HA 0.317 nan 4.420 nan 0.000 0.284 123 P C -2.687 174.572 177.300 -0.069 0.000 1.292 123 P CA -1.726 61.408 63.100 0.056 0.000 0.800 123 P CB 0.174 31.937 31.700 0.106 0.000 1.188 124 P HA 0.081 nan 4.420 nan 0.000 0.274 124 P C -0.376 176.788 177.300 -0.227 0.000 1.231 124 P CA 0.051 62.970 63.100 -0.302 0.000 0.790 124 P CB 0.559 31.970 31.700 -0.481 0.000 0.951 125 S N 0.922 116.525 115.700 -0.161 0.000 2.686 125 S HA 0.198 4.668 4.470 0.000 0.000 0.270 125 S C 1.677 176.223 174.600 -0.091 0.000 1.194 125 S CA -0.008 58.130 58.200 -0.103 0.000 0.990 125 S CB -0.173 62.970 63.200 -0.096 0.000 1.029 125 S HN 0.610 nan 8.310 nan 0.000 0.560 126 S N 1.174 116.844 115.700 -0.049 0.000 2.444 126 S HA -0.264 4.206 4.470 0.000 0.000 0.225 126 S C 1.548 176.124 174.600 -0.041 0.000 1.042 126 S CA 1.433 59.616 58.200 -0.029 0.000 1.132 126 S CB -1.315 61.876 63.200 -0.016 0.000 1.099 126 S HN 0.747 nan 8.310 nan 0.000 0.417 127 E N 1.371 121.544 120.200 -0.045 0.000 2.242 127 E HA -0.306 4.044 4.350 0.000 0.000 0.247 127 E C 2.019 178.587 176.600 -0.054 0.000 1.056 127 E CA 2.089 58.461 56.400 -0.047 0.000 0.999 127 E CB -1.091 28.575 29.700 -0.057 0.000 0.891 127 E HN 0.752 nan 8.360 nan 0.000 0.512 128 E N 0.175 120.328 120.200 -0.077 0.000 2.136 128 E HA -0.245 4.105 4.350 0.000 0.000 0.208 128 E C 2.419 178.970 176.600 -0.082 0.000 1.035 128 E CA 1.583 57.927 56.400 -0.094 0.000 0.838 128 E CB -0.294 29.323 29.700 -0.138 0.000 0.748 128 E HN 0.180 nan 8.360 nan 0.000 0.459 129 L N 0.117 121.293 121.223 -0.078 0.000 1.989 129 L HA -0.268 4.072 4.340 0.000 0.000 0.211 129 L C 2.716 179.581 176.870 -0.008 0.000 1.071 129 L CA 1.450 56.268 54.840 -0.037 0.000 0.749 129 L CB -0.283 41.768 42.059 -0.014 0.000 0.890 129 L HN 0.133 nan 8.230 nan 0.000 0.431 130 Q N -0.476 119.317 119.800 -0.010 0.000 2.096 130 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 130 Q C 2.100 178.096 176.000 -0.007 0.000 0.982 130 Q CA 1.884 57.685 55.803 -0.003 0.000 0.850 130 Q CB -0.257 28.476 28.738 -0.008 0.000 0.901 130 Q HN 0.518 nan 8.270 nan 0.000 0.422 131 A N -0.268 122.541 122.820 -0.019 0.000 2.209 131 A HA -0.049 4.271 4.320 0.000 0.000 0.212 131 A C 0.348 177.920 177.584 -0.020 0.000 1.158 131 A CA 0.733 52.756 52.037 -0.023 0.000 0.742 131 A CB -0.121 18.857 19.000 -0.037 0.000 0.790 131 A HN 0.538 nan 8.150 nan 0.000 0.472 132 N N -1.520 117.171 118.700 -0.014 0.000 2.776 132 N HA -0.133 4.608 4.740 0.000 0.000 0.250 132 N C -0.353 175.144 175.510 -0.021 0.000 1.112 132 N CA 1.583 54.630 53.050 -0.005 0.000 0.733 132 N CB -1.124 37.365 38.487 0.004 0.000 1.097 132 N HN 0.736 nan 8.380 nan 0.000 0.558 133 K N -0.824 119.543 120.400 -0.055 0.000 2.512 133 K HA 0.816 5.136 4.320 0.000 0.000 0.263 133 K C -1.289 175.220 176.600 -0.151 0.000 0.966 133 K CA -0.443 55.796 56.287 -0.079 0.000 0.851 133 K CB 2.069 34.532 32.500 -0.062 0.000 1.395 133 K HN 0.062 nan 8.250 nan 0.000 0.440 134 A N 1.010 123.722 122.820 -0.181 0.000 2.386 134 A HA 0.753 5.073 4.320 0.000 0.000 0.311 134 A C -1.189 176.262 177.584 -0.221 0.000 1.068 134 A CA -0.495 51.363 52.037 -0.299 0.000 0.743 134 A CB 1.783 20.510 19.000 -0.455 0.000 1.258 134 A HN 0.491 nan 8.150 nan 0.000 0.429 135 T N 2.240 116.654 114.554 -0.234 0.000 3.143 135 T HA 0.477 4.827 4.350 0.000 0.000 0.312 135 T C -1.108 173.515 174.700 -0.128 0.000 0.986 135 T CA -0.161 61.856 62.100 -0.139 0.000 1.024 135 T CB 0.691 69.501 68.868 -0.097 0.000 1.030 135 T HN 0.480 nan 8.240 nan 0.000 0.448 136 L N 3.156 124.317 121.223 -0.103 0.000 2.331 136 L HA 0.871 5.211 4.340 0.000 0.000 0.275 136 L C -0.390 176.592 176.870 0.186 0.000 1.022 136 L CA -0.581 54.258 54.840 -0.003 0.000 0.812 136 L CB 1.839 43.868 42.059 -0.051 0.000 1.257 136 L HN 0.419 nan 8.230 nan 0.000 0.435 137 V N 1.214 121.360 119.914 0.387 0.000 3.040 137 V HA 0.539 4.659 4.120 0.000 0.000 0.312 137 V C -1.435 174.974 176.094 0.525 0.000 1.115 137 V CA -0.601 62.008 62.300 0.515 0.000 0.998 137 V CB 2.299 34.358 31.823 0.393 0.000 1.042 137 V HN 0.809 nan 8.190 nan 0.000 0.433 138 c N 5.342 124.205 118.600 0.438 0.000 2.571 138 c HA 0.644 5.214 4.570 0.000 0.000 0.343 138 c C -0.706 173.505 174.090 0.201 0.000 1.082 138 c CA -0.741 55.693 56.329 0.175 0.000 1.339 138 c CB 0.103 42.603 42.510 -0.016 0.000 1.893 138 c HN 0.841 nan 8.230 nan 0.000 0.445 139 L N 7.019 128.333 121.223 0.152 0.000 2.379 139 L HA 0.762 5.103 4.340 0.000 0.000 0.269 139 L C -0.422 176.509 176.870 0.101 0.000 1.084 139 L CA -0.042 54.901 54.840 0.170 0.000 0.802 139 L CB 1.094 43.295 42.059 0.237 0.000 1.175 139 L HN 0.617 nan 8.230 nan 0.000 0.448 140 I N 3.210 123.852 120.570 0.120 0.000 2.649 140 I HA 0.262 4.433 4.170 0.000 0.000 0.275 140 I C -0.394 175.676 176.117 -0.078 0.000 1.180 140 I CA -0.142 61.241 61.300 0.139 0.000 1.049 140 I CB 0.546 38.770 38.000 0.373 0.000 1.234 140 I HN 0.579 nan 8.210 nan 0.000 0.506 141 S N 3.131 118.722 115.700 -0.182 0.000 2.677 141 S HA 0.480 4.950 4.470 0.000 0.000 0.290 141 S C 0.494 174.851 174.600 -0.405 0.000 1.124 141 S CA 0.443 58.419 58.200 -0.374 0.000 1.017 141 S CB 1.099 64.193 63.200 -0.176 0.000 1.215 141 S HN 0.735 nan 8.310 nan 0.000 0.524 142 D N -1.225 118.996 120.400 -0.298 0.000 3.059 142 D HA -0.163 4.477 4.640 0.000 0.000 0.220 142 D C -0.518 175.731 176.300 -0.085 0.000 1.169 142 D CA 1.650 55.565 54.000 -0.141 0.000 0.902 142 D CB -1.638 39.131 40.800 -0.050 0.000 1.116 142 D HN 0.444 nan 8.370 nan 0.000 0.417 143 F N -2.567 117.397 119.950 0.023 0.000 2.450 143 F HA 0.526 5.053 4.527 0.000 0.000 0.332 143 F C 0.971 176.888 175.800 0.195 0.000 1.093 143 F CA -1.286 56.709 58.000 -0.007 0.000 1.003 143 F CB 0.967 39.760 39.000 -0.345 0.000 1.151 143 F HN -0.112 nan 8.300 nan 0.000 0.474 144 Y N 2.619 123.149 120.300 0.384 0.000 2.159 144 Y HA 0.281 4.831 4.550 0.000 0.000 0.285 144 Y C -1.501 174.651 175.900 0.419 0.000 1.106 144 Y CA 0.028 58.358 58.100 0.383 0.000 1.095 144 Y CB -0.738 37.868 38.460 0.243 0.000 1.015 144 Y HN 0.342 nan 8.280 nan 0.000 0.491 145 P HA -0.020 nan 4.420 nan 0.000 0.255 145 P C -0.892 176.299 177.300 -0.181 0.000 1.173 145 P CA 1.078 64.059 63.100 -0.199 0.000 0.780 145 P CB 0.323 32.114 31.700 0.151 0.000 0.758 146 G N 3.057 111.515 108.800 -0.571 0.000 2.547 146 G HA2 0.551 4.511 3.960 0.000 0.000 0.327 146 G HA3 0.551 4.511 3.960 0.000 0.000 0.327 146 G C -0.474 174.108 174.900 -0.530 0.000 1.118 146 G CA -0.361 44.302 45.100 -0.729 0.000 1.022 146 G HN 0.571 nan 8.290 nan 0.000 0.464 147 A N 1.615 124.161 122.820 -0.457 0.000 1.610 147 A HA 0.392 4.713 4.320 0.000 0.000 0.236 147 A C -0.905 176.546 177.584 -0.222 0.000 1.723 147 A CA 0.070 51.942 52.037 -0.273 0.000 1.769 147 A CB -0.333 18.523 19.000 -0.240 0.000 0.649 147 A HN 2.098 nan 8.150 nan 0.000 0.829 148 V N 0.414 120.182 119.914 -0.243 0.000 2.604 148 V HA 0.923 5.044 4.120 0.000 0.000 0.305 148 V C -0.388 175.635 176.094 -0.118 0.000 1.043 148 V CA 0.023 62.200 62.300 -0.205 0.000 0.888 148 V CB 1.970 33.553 31.823 -0.400 0.000 0.995 148 V HN 0.796 nan 8.190 nan 0.000 0.429 149 T N 6.457 120.960 114.554 -0.086 0.000 2.801 149 T HA 0.441 4.791 4.350 0.000 0.000 0.306 149 T C -0.469 174.191 174.700 -0.066 0.000 1.020 149 T CA 0.003 62.066 62.100 -0.061 0.000 0.948 149 T CB 0.930 69.766 68.868 -0.053 0.000 0.962 149 T HN 0.955 nan 8.240 nan 0.000 0.465 150 V N 3.354 123.233 119.914 -0.060 0.000 2.617 150 V HA 0.917 5.037 4.120 0.000 0.000 0.298 150 V C -0.402 175.614 176.094 -0.131 0.000 1.048 150 V CA -0.551 61.682 62.300 -0.111 0.000 0.964 150 V CB 1.161 32.919 31.823 -0.108 0.000 1.004 150 V HN 0.969 nan 8.190 nan 0.000 0.466 151 A N 5.371 128.034 122.820 -0.261 0.000 2.401 151 A HA 0.811 5.131 4.320 0.000 0.000 0.310 151 A C -1.656 175.603 177.584 -0.542 0.000 1.075 151 A CA -0.696 51.190 52.037 -0.252 0.000 0.746 151 A CB 1.212 20.130 19.000 -0.136 0.000 1.277 151 A HN 0.944 nan 8.150 nan 0.000 0.425 152 W N 1.910 123.229 121.300 0.033 0.000 2.329 152 W HA 0.537 5.197 4.660 0.000 0.000 0.312 152 W C 0.077 176.616 176.519 0.034 0.000 1.054 152 W CA -0.382 57.001 57.345 0.062 0.000 1.245 152 W CB 1.624 31.133 29.460 0.081 0.000 1.255 152 W HN 0.341 nan 8.180 nan 0.000 0.436 153 K N 2.827 123.325 120.400 0.162 0.000 2.394 153 K HA 0.606 4.926 4.320 0.000 0.000 0.260 153 K C -0.709 175.855 176.600 -0.060 0.000 0.967 153 K CA -0.648 55.655 56.287 0.027 0.000 0.855 153 K CB 1.731 34.207 32.500 -0.039 0.000 1.101 153 K HN 0.488 nan 8.250 nan 0.000 0.433 154 A N 3.359 126.050 122.820 -0.215 0.000 2.654 154 A HA 0.350 4.670 4.320 0.000 0.000 0.345 154 A C -0.049 177.115 177.584 -0.700 0.000 1.368 154 A CA -0.194 51.489 52.037 -0.589 0.000 0.895 154 A CB 0.042 18.853 19.000 -0.316 0.000 1.143 154 A HN 0.789 nan 8.150 nan 0.000 0.490 155 D N 1.257 121.245 120.400 -0.686 0.000 3.012 155 D HA -0.178 4.462 4.640 0.000 0.000 0.222 155 D C 0.816 176.956 176.300 -0.267 0.000 1.167 155 D CA 2.758 56.474 54.000 -0.472 0.000 0.854 155 D CB -1.191 39.259 40.800 -0.584 0.000 1.107 155 D HN 2.039 nan 8.370 nan 0.000 0.421 156 G N -0.628 108.033 108.800 -0.232 0.000 2.520 156 G HA2 0.032 3.993 3.960 0.000 0.000 0.264 156 G HA3 0.032 3.993 3.960 0.000 0.000 0.264 156 G C -0.243 174.589 174.900 -0.115 0.000 1.140 156 G CA 0.273 45.293 45.100 -0.133 0.000 1.012 156 G HN 1.004 nan 8.290 nan 0.000 0.511 157 S N 0.418 116.043 115.700 -0.126 0.000 2.626 157 S HA 0.587 5.057 4.470 0.000 0.000 0.275 157 S C -2.829 171.746 174.600 -0.041 0.000 1.175 157 S CA -1.130 57.018 58.200 -0.087 0.000 0.982 157 S CB 3.169 66.296 63.200 -0.120 0.000 1.093 157 S HN 0.283 nan 8.310 nan 0.000 0.472 158 P HA 0.066 nan 4.420 nan 0.000 0.257 158 P C -0.022 177.313 177.300 0.058 0.000 1.227 158 P CA 0.116 63.233 63.100 0.029 0.000 0.981 158 P CB -0.018 31.693 31.700 0.019 0.000 1.044 159 V N 4.852 124.831 119.914 0.110 0.000 3.096 159 V HA 0.066 4.186 4.120 0.000 0.000 0.306 159 V C 1.002 177.165 176.094 0.115 0.000 1.088 159 V CA 0.568 62.950 62.300 0.136 0.000 1.129 159 V CB 0.220 32.187 31.823 0.239 0.000 1.014 159 V HN 0.491 nan 8.190 nan 0.000 0.486 160 K N 2.242 122.690 120.400 0.079 0.000 2.762 160 K HA 0.547 4.867 4.320 0.000 0.000 0.272 160 K C -0.618 175.998 176.600 0.026 0.000 1.093 160 K CA 0.254 56.573 56.287 0.054 0.000 1.048 160 K CB 1.150 33.676 32.500 0.044 0.000 1.304 160 K HN 1.152 nan 8.250 nan 0.000 0.511 161 A N 1.934 124.757 122.820 0.005 0.000 2.919 161 A HA 0.011 4.331 4.320 0.000 0.000 0.280 161 A C 0.327 177.885 177.584 -0.043 0.000 1.379 161 A CA 0.695 52.719 52.037 -0.021 0.000 0.729 161 A CB -1.734 17.262 19.000 -0.008 0.000 1.084 161 A HN 1.025 nan 8.150 nan 0.000 0.420 162 G N -1.277 107.468 108.800 -0.091 0.000 4.983 162 G HA2 0.576 4.536 3.960 0.000 0.000 0.209 162 G HA3 0.576 4.536 3.960 0.000 0.000 0.209 162 G C -0.109 174.629 174.900 -0.270 0.000 0.863 162 G CA 0.901 45.922 45.100 -0.132 0.000 0.793 162 G HN 2.034 nan 8.290 nan 0.000 0.341 163 V N -1.704 118.021 119.914 -0.316 0.000 2.462 163 V HA 0.681 4.802 4.120 0.000 0.000 0.288 163 V C -0.719 175.119 176.094 -0.428 0.000 1.020 163 V CA -1.250 60.733 62.300 -0.527 0.000 0.857 163 V CB 1.477 32.972 31.823 -0.547 0.000 1.013 163 V HN 0.082 nan 8.190 nan 0.000 0.431 164 E N 1.792 121.591 120.200 -0.669 0.000 2.254 164 E HA 0.846 5.196 4.350 0.000 0.000 0.261 164 E C -0.439 176.051 176.600 -0.185 0.000 1.051 164 E CA -0.501 55.621 56.400 -0.464 0.000 0.902 164 E CB 2.171 31.505 29.700 -0.610 0.000 1.168 164 E HN 0.800 nan 8.360 nan 0.000 0.423 165 T N 0.093 114.654 114.554 0.012 0.000 3.402 165 T HA 0.207 4.557 4.350 0.000 0.000 0.413 165 T C -1.261 173.507 174.700 0.112 0.000 1.695 165 T CA -0.476 61.706 62.100 0.136 0.000 1.127 165 T CB 1.432 70.407 68.868 0.178 0.000 1.562 165 T HN 0.453 nan 8.240 nan 0.000 0.470 166 T N 2.017 116.652 114.554 0.136 0.000 2.821 166 T HA 0.556 4.906 4.350 0.000 0.000 0.306 166 T C -1.439 173.330 174.700 0.115 0.000 1.313 166 T CA -0.919 61.247 62.100 0.109 0.000 1.012 166 T CB 1.230 70.164 68.868 0.109 0.000 1.298 166 T HN 0.721 nan 8.240 nan 0.000 0.502 167 K N 3.869 124.326 120.400 0.095 0.000 2.437 167 K HA 0.089 4.410 4.320 0.000 0.000 0.277 167 K C -2.272 174.420 176.600 0.153 0.000 1.073 167 K CA -0.548 55.798 56.287 0.099 0.000 1.105 167 K CB 0.031 32.577 32.500 0.077 0.000 0.881 167 K HN 0.324 nan 8.250 nan 0.000 0.475 168 P HA 0.195 nan 4.420 nan 0.000 0.286 168 P C -0.780 176.747 177.300 0.379 0.000 1.293 168 P CA -0.607 62.670 63.100 0.295 0.000 0.770 168 P CB 0.777 32.741 31.700 0.439 0.000 1.206 169 S N -2.156 113.781 115.700 0.394 0.000 2.714 169 S HA 0.126 4.596 4.470 0.000 0.000 0.297 169 S C -1.574 172.988 174.600 -0.062 0.000 0.993 169 S CA -0.826 57.593 58.200 0.365 0.000 0.844 169 S CB 0.254 63.638 63.200 0.307 0.000 1.043 169 S HN 0.442 nan 8.310 nan 0.000 0.457 170 K N 2.925 122.974 120.400 -0.584 0.000 2.412 170 K HA -0.219 4.101 4.320 0.000 0.000 0.245 170 K C 1.104 177.602 176.600 -0.169 0.000 1.044 170 K CA 0.872 56.872 56.287 -0.478 0.000 1.125 170 K CB 0.017 32.267 32.500 -0.415 0.000 0.719 170 K HN 0.556 nan 8.250 nan 0.000 0.454 171 Q N 1.393 121.114 119.800 -0.131 0.000 2.827 171 Q HA 0.028 4.368 4.340 0.000 0.000 0.411 171 Q C 0.551 176.536 176.000 -0.026 0.000 1.118 171 Q CA 0.231 55.997 55.803 -0.062 0.000 0.461 171 Q CB 0.017 28.714 28.738 -0.068 0.000 5.129 171 Q HN 0.636 nan 8.270 nan 0.000 0.316 172 S N 1.958 117.652 115.700 -0.010 0.000 3.811 172 S HA 0.053 4.523 4.470 0.000 0.000 0.205 172 S C 0.251 174.886 174.600 0.059 0.000 1.445 172 S CA 0.401 58.610 58.200 0.016 0.000 1.097 172 S CB -1.110 62.096 63.200 0.009 0.000 1.350 172 S HN 0.704 nan 8.310 nan 0.000 0.471 173 N N 1.040 119.795 118.700 0.091 0.000 2.453 173 N HA -0.417 4.323 4.740 0.000 0.000 0.219 173 N C 0.683 176.196 175.510 0.006 0.000 0.246 173 N CA 1.756 54.897 53.050 0.151 0.000 4.177 173 N CB -1.916 36.766 38.487 0.326 0.000 0.855 173 N HN 0.416 nan 8.380 nan 0.000 0.225 174 N N 2.396 121.109 118.700 0.023 0.000 1.653 174 N HA -0.341 4.400 4.740 0.000 0.000 0.129 174 N C 0.347 175.891 175.510 0.056 0.000 0.559 174 N CA 2.952 56.015 53.050 0.022 0.000 0.804 174 N CB -0.896 37.602 38.487 0.019 0.000 0.760 174 N HN 1.170 nan 8.380 nan 0.000 1.300 175 K N -2.704 117.717 120.400 0.034 0.000 2.430 175 K HA 0.480 4.800 4.320 0.000 0.000 0.268 175 K C -1.123 175.433 176.600 -0.074 0.000 1.043 175 K CA -0.990 55.385 56.287 0.147 0.000 0.899 175 K CB 0.937 33.659 32.500 0.369 0.000 1.472 175 K HN 0.113 nan 8.250 nan 0.000 0.451 176 Y N -0.149 120.150 120.300 -0.003 0.000 2.408 176 Y HA 0.642 5.192 4.550 0.000 0.000 0.324 176 Y C 0.078 175.697 175.900 -0.469 0.000 1.302 176 Y CA -0.762 57.301 58.100 -0.062 0.000 1.384 176 Y CB 1.434 40.109 38.460 0.358 0.000 1.367 176 Y HN 0.791 nan 8.280 nan 0.000 0.525 177 A N 0.148 122.967 122.820 -0.001 0.000 2.455 177 A HA 0.914 5.235 4.320 0.000 0.000 0.300 177 A C -1.296 176.411 177.584 0.206 0.000 1.040 177 A CA -0.231 51.778 52.037 -0.047 0.000 0.697 177 A CB 1.076 20.047 19.000 -0.047 0.000 1.265 177 A HN 0.978 nan 8.150 nan 0.000 0.407 178 A N 0.778 123.748 122.820 0.249 0.000 2.485 178 A HA 1.004 5.324 4.320 0.000 0.000 0.292 178 A C -0.369 177.346 177.584 0.219 0.000 1.147 178 A CA -0.068 52.133 52.037 0.274 0.000 0.750 178 A CB 1.446 20.655 19.000 0.348 0.000 1.331 178 A HN 2.398 nan 8.150 nan 0.000 0.419 179 S N -0.353 115.482 115.700 0.225 0.000 2.561 179 S HA 0.522 4.992 4.470 0.000 0.000 0.292 179 S C -0.746 174.046 174.600 0.320 0.000 1.107 179 S CA -0.173 58.180 58.200 0.255 0.000 0.969 179 S CB 0.644 63.987 63.200 0.238 0.000 1.150 179 S HN 1.373 nan 8.310 nan 0.000 0.451 180 S N 1.952 117.886 115.700 0.390 0.000 2.616 180 S HA 0.816 5.286 4.470 0.000 0.000 0.277 180 S C -0.937 174.073 174.600 0.683 0.000 1.234 180 S CA -0.537 57.998 58.200 0.559 0.000 1.028 180 S CB 0.458 64.107 63.200 0.749 0.000 0.988 180 S HN 1.255 nan 8.310 nan 0.000 0.522 181 Y N 3.522 123.968 120.300 0.242 0.000 2.401 181 Y HA 0.614 5.164 4.550 0.000 0.000 0.330 181 Y C -1.404 174.151 175.900 -0.573 0.000 1.071 181 Y CA -1.288 56.753 58.100 -0.100 0.000 1.049 181 Y CB 0.874 39.320 38.460 -0.023 0.000 1.239 181 Y HN 0.498 nan 8.280 nan 0.000 0.437 182 L N 6.105 126.778 121.223 -0.915 0.000 2.277 182 L HA 0.552 4.892 4.340 0.000 0.000 0.284 182 L C -0.970 175.665 176.870 -0.391 0.000 1.028 182 L CA -0.183 54.072 54.840 -0.974 0.000 0.835 182 L CB 1.010 42.236 42.059 -1.387 0.000 1.215 182 L HN 0.915 nan 8.230 nan 0.000 0.425 183 S N 7.349 122.890 115.700 -0.265 0.000 2.474 183 S HA 0.664 5.134 4.470 0.000 0.000 0.276 183 S C -0.026 174.512 174.600 -0.103 0.000 1.227 183 S CA -0.723 57.437 58.200 -0.067 0.000 1.050 183 S CB 1.199 64.389 63.200 -0.017 0.000 0.939 183 S HN 0.629 nan 8.310 nan 0.000 0.490 184 L N -0.266 120.899 121.223 -0.098 0.000 2.828 184 L HA 0.672 5.012 4.340 0.000 0.000 0.264 184 L C -0.646 176.202 176.870 -0.037 0.000 1.106 184 L CA -0.888 53.919 54.840 -0.055 0.000 0.955 184 L CB 0.141 42.180 42.059 -0.034 0.000 1.558 184 L HN 0.440 nan 8.230 nan 0.000 0.386 185 T N 1.910 116.480 114.554 0.027 0.000 2.799 185 T HA 0.283 4.633 4.350 0.000 0.000 0.296 185 T C -1.752 173.048 174.700 0.166 0.000 0.947 185 T CA -0.309 61.833 62.100 0.070 0.000 1.141 185 T CB 0.373 69.291 68.868 0.083 0.000 0.891 185 T HN 0.646 nan 8.240 nan 0.000 0.533 186 P HA -0.104 nan 4.420 nan 0.000 0.217 186 P C 1.168 178.718 177.300 0.417 0.000 1.151 186 P CA 0.945 64.359 63.100 0.523 0.000 0.828 186 P CB 0.433 32.317 31.700 0.307 0.000 0.788 187 E N 0.750 121.070 120.200 0.200 0.000 2.094 187 E HA -0.275 4.075 4.350 0.000 0.000 0.232 187 E C 2.323 178.986 176.600 0.106 0.000 1.055 187 E CA 2.938 59.404 56.400 0.111 0.000 0.923 187 E CB -0.900 28.842 29.700 0.069 0.000 0.815 187 E HN 0.470 nan 8.360 nan 0.000 0.502 188 Q N -0.154 119.725 119.800 0.132 0.000 2.224 188 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 188 Q C 2.147 178.287 176.000 0.233 0.000 0.970 188 Q CA 1.392 57.268 55.803 0.123 0.000 0.865 188 Q CB -0.643 28.177 28.738 0.137 0.000 0.922 188 Q HN 0.635 nan 8.270 nan 0.000 0.445 189 W N 1.459 122.827 121.300 0.113 0.000 2.519 189 W HA 0.046 4.706 4.660 0.000 0.000 0.266 189 W C 0.761 177.368 176.519 0.148 0.000 1.253 189 W CA 0.555 57.974 57.345 0.123 0.000 1.274 189 W CB 0.075 29.503 29.460 -0.053 0.000 1.114 189 W HN -0.026 nan 8.180 nan 0.000 0.596 190 K N 0.951 121.034 120.400 -0.529 0.000 2.354 190 K HA -0.021 4.299 4.320 0.000 0.000 0.194 190 K C 2.344 178.768 176.600 -0.294 0.000 1.045 190 K CA 1.094 56.986 56.287 -0.657 0.000 1.026 190 K CB 0.051 32.326 32.500 -0.374 0.000 0.866 190 K HN 0.242 nan 8.250 nan 0.000 0.530 191 S N -0.013 115.583 115.700 -0.173 0.000 2.336 191 S HA -0.169 4.301 4.470 0.000 0.000 0.214 191 S C 1.891 176.401 174.600 -0.150 0.000 1.032 191 S CA 1.192 59.289 58.200 -0.173 0.000 1.001 191 S CB -0.806 62.258 63.200 -0.227 0.000 0.953 191 S HN 0.383 nan 8.310 nan 0.000 0.430 192 H N 0.721 119.791 119.070 -0.001 0.000 2.265 192 H HA -0.067 4.489 4.556 0.000 0.000 0.295 192 H C 2.185 177.479 175.328 -0.058 0.000 1.084 192 H CA 1.918 57.962 56.048 -0.007 0.000 1.261 192 H CB -0.003 29.800 29.762 0.069 0.000 1.360 192 H HN 0.463 nan 8.280 nan 0.000 0.487 193 R N -1.524 119.046 120.500 0.118 0.000 2.998 193 R HA -0.173 4.167 4.340 0.000 0.000 0.389 193 R C -0.353 175.963 176.300 0.026 0.000 0.394 193 R CA 0.810 56.931 56.100 0.036 0.000 1.436 193 R CB -1.505 28.804 30.300 0.016 0.000 1.864 193 R HN 0.286 nan 8.270 nan 0.000 0.282 194 S N 0.047 115.709 115.700 -0.062 0.000 2.456 194 S HA 0.637 5.108 4.470 0.000 0.000 0.316 194 S C -1.484 173.058 174.600 -0.097 0.000 1.089 194 S CA -0.531 57.623 58.200 -0.078 0.000 1.101 194 S CB 0.978 64.095 63.200 -0.138 0.000 0.995 194 S HN 0.265 nan 8.310 nan 0.000 0.468 195 Y N 3.132 123.488 120.300 0.092 0.000 2.373 195 Y HA 0.381 4.931 4.550 0.000 0.000 0.327 195 Y C -0.184 175.802 175.900 0.144 0.000 1.036 195 Y CA -0.559 57.642 58.100 0.168 0.000 1.265 195 Y CB 1.661 40.290 38.460 0.282 0.000 1.108 195 Y HN 0.733 nan 8.280 nan 0.000 0.471 196 S N 1.538 117.376 115.700 0.230 0.000 2.519 196 S HA 0.585 5.056 4.470 0.000 0.000 0.309 196 S C -0.391 174.164 174.600 -0.075 0.000 1.100 196 S CA -0.817 57.422 58.200 0.065 0.000 1.059 196 S CB 1.364 64.556 63.200 -0.012 0.000 1.008 196 S HN 0.641 nan 8.310 nan 0.000 0.478 197 c N 2.907 121.352 118.600 -0.257 0.000 2.347 197 c HA 0.895 5.465 4.570 0.000 0.000 0.366 197 c C -0.766 173.114 174.090 -0.349 0.000 1.241 197 c CA -0.031 55.917 56.329 -0.635 0.000 2.360 197 c CB 1.034 43.109 42.510 -0.724 0.000 2.290 197 c HN 1.116 nan 8.230 nan 0.000 0.587 198 Q N 1.627 121.203 119.800 -0.374 0.000 2.479 198 Q HA 0.686 5.026 4.340 0.000 0.000 0.276 198 Q C -1.824 174.067 176.000 -0.181 0.000 0.989 198 Q CA -0.656 55.023 55.803 -0.207 0.000 0.864 198 Q CB 0.988 29.636 28.738 -0.149 0.000 1.444 198 Q HN 0.608 nan 8.270 nan 0.000 0.388 199 V N 0.262 120.110 119.914 -0.111 0.000 2.680 199 V HA 0.906 5.026 4.120 0.000 0.000 0.309 199 V C -0.383 175.683 176.094 -0.046 0.000 1.052 199 V CA -0.241 62.012 62.300 -0.078 0.000 0.908 199 V CB 1.675 33.466 31.823 -0.053 0.000 1.001 199 V HN 0.977 nan 8.190 nan 0.000 0.431 200 T N 0.362 114.892 114.554 -0.041 0.000 2.809 200 T HA 0.422 4.772 4.350 0.000 0.000 0.296 200 T C -0.681 174.019 174.700 0.000 0.000 1.015 200 T CA -0.388 61.698 62.100 -0.023 0.000 0.954 200 T CB 0.409 69.252 68.868 -0.041 0.000 0.950 200 T HN 0.983 nan 8.240 nan 0.000 0.450 201 H N 3.811 122.824 119.070 -0.095 0.000 2.866 201 H HA 0.288 4.845 4.556 0.000 0.000 0.287 201 H C -0.192 175.090 175.328 -0.077 0.000 1.106 201 H CA -0.186 55.791 56.048 -0.118 0.000 1.396 201 H CB 0.386 30.065 29.762 -0.139 0.000 1.469 201 H HN 1.037 nan 8.280 nan 0.000 0.500 202 E N 3.090 123.098 120.200 -0.320 0.000 2.759 202 E HA -0.221 4.129 4.350 0.000 0.000 0.280 202 E C 0.667 177.183 176.600 -0.141 0.000 1.009 202 E CA 0.707 56.935 56.400 -0.285 0.000 0.849 202 E CB -1.203 28.263 29.700 -0.390 0.000 1.415 202 E HN 1.168 nan 8.360 nan 0.000 0.412 203 G N -0.518 108.224 108.800 -0.096 0.000 2.938 203 G HA2 -0.293 3.667 3.960 0.000 0.000 0.234 203 G HA3 -0.293 3.667 3.960 0.000 0.000 0.234 203 G C -0.142 174.737 174.900 -0.035 0.000 1.707 203 G CA -0.099 44.968 45.100 -0.056 0.000 1.299 203 G HN 0.827 nan 8.290 nan 0.000 0.515 204 S N 0.142 115.831 115.700 -0.019 0.000 3.722 204 S HA 0.275 4.745 4.470 0.000 0.000 0.446 204 S C 0.179 174.784 174.600 0.007 0.000 1.120 204 S CA 1.456 59.659 58.200 0.005 0.000 0.854 204 S CB 0.222 63.443 63.200 0.035 0.000 0.669 204 S HN 1.725 nan 8.310 nan 0.000 0.454 205 T N 2.157 116.712 114.554 0.001 0.000 2.879 205 T HA 0.575 4.926 4.350 0.000 0.000 0.290 205 T C -0.703 173.990 174.700 -0.012 0.000 0.993 205 T CA -0.641 61.453 62.100 -0.010 0.000 0.975 205 T CB 0.684 69.539 68.868 -0.023 0.000 0.981 205 T HN 0.863 nan 8.240 nan 0.000 0.439 206 V N 2.595 122.497 119.914 -0.020 0.000 2.588 206 V HA 0.742 4.862 4.120 0.000 0.000 0.304 206 V C -0.435 175.626 176.094 -0.054 0.000 1.042 206 V CA -0.902 61.382 62.300 -0.027 0.000 0.877 206 V CB 1.831 33.644 31.823 -0.016 0.000 0.996 206 V HN 0.878 nan 8.190 nan 0.000 0.425 207 E N 2.676 122.842 120.200 -0.056 0.000 2.238 207 E HA 0.669 5.019 4.350 0.000 0.000 0.267 207 E C -1.229 175.332 176.600 -0.065 0.000 0.887 207 E CA -0.999 55.357 56.400 -0.074 0.000 0.769 207 E CB 2.468 32.132 29.700 -0.060 0.000 1.187 207 E HN 0.605 nan 8.360 nan 0.000 0.416 208 K N 1.154 121.507 120.400 -0.079 0.000 2.482 208 K HA 0.634 4.954 4.320 0.000 0.000 0.257 208 K C -1.057 175.532 176.600 -0.020 0.000 0.969 208 K CA -0.727 55.529 56.287 -0.052 0.000 0.842 208 K CB 2.278 34.735 32.500 -0.071 0.000 1.359 208 K HN 0.555 nan 8.250 nan 0.000 0.441 209 T N -0.373 114.194 114.554 0.022 0.000 3.047 209 T HA 0.430 4.780 4.350 0.000 0.000 0.340 209 T C -0.955 173.810 174.700 0.108 0.000 1.421 209 T CA -0.871 61.274 62.100 0.075 0.000 1.090 209 T CB 1.607 70.498 68.868 0.039 0.000 1.292 209 T HN 0.363 nan 8.240 nan 0.000 0.480 210 V N -0.822 119.203 119.914 0.186 0.000 2.789 210 V HA 1.049 5.169 4.120 0.000 0.000 0.311 210 V C -0.376 175.847 176.094 0.215 0.000 1.073 210 V CA -1.251 61.171 62.300 0.204 0.000 0.921 210 V CB 1.434 33.406 31.823 0.248 0.000 1.009 210 V HN 1.282 nan 8.190 nan 0.000 0.426 211 A N 3.903 126.810 122.820 0.145 0.000 2.355 211 A HA 0.954 5.275 4.320 0.000 0.000 0.324 211 A C -2.638 174.980 177.584 0.056 0.000 1.117 211 A CA -2.078 50.007 52.037 0.080 0.000 0.785 211 A CB 1.465 20.494 19.000 0.048 0.000 1.254 211 A HN 0.743 nan 8.150 nan 0.000 0.453 212 P HA 0.124 nan 4.420 nan 0.000 0.248 212 P C -0.589 176.714 177.300 0.004 0.000 1.550 212 P CA 0.898 63.943 63.100 -0.092 0.000 1.252 212 P CB -0.590 30.972 31.700 -0.229 0.000 1.869 213 T N 0.635 115.229 114.554 0.066 0.000 2.883 213 T HA 0.492 4.842 4.350 0.000 0.000 0.301 213 T C 0.492 175.257 174.700 0.108 0.000 1.158 213 T CA -0.412 61.732 62.100 0.073 0.000 1.007 213 T CB 2.955 71.860 68.868 0.061 0.000 1.186 213 T HN 0.356 nan 8.240 nan 0.000 0.499 214 E N -0.373 119.880 120.200 0.088 0.000 1.511 214 E HA -0.063 4.287 4.350 0.000 0.000 0.227 214 E C 0.333 176.978 176.600 0.075 0.000 1.025 214 E CA 0.537 56.992 56.400 0.091 0.000 1.409 214 E CB -1.254 28.517 29.700 0.118 0.000 4.390 214 E HN 1.462 nan 8.360 nan 0.000 0.770 215 C N -0.183 119.165 119.300 0.081 0.000 2.927 215 C HA 0.422 4.882 4.460 0.000 0.000 0.227 215 C C 0.834 175.871 174.990 0.078 0.000 1.125 215 C CA 0.795 59.852 59.018 0.066 0.000 1.027 215 C CB -1.070 26.702 27.740 0.053 0.000 1.385 215 C HN 2.034 nan 8.230 nan 0.000 0.381 216 S N 0.000 115.737 115.700 0.062 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.233 58.200 0.055 0.000 1.107 216 S CB 0.000 63.227 63.200 0.046 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517