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 2mcg_1_1 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 0.000 174.575 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 3 A N 0.570 123.377 122.820 -0.021 0.000 2.550 3 A HA -0.061 4.259 4.320 -0.000 0.000 0.298 3 A C -0.051 177.517 177.584 -0.027 0.000 1.485 3 A CA 1.233 53.259 52.037 -0.018 0.000 0.780 3 A CB -2.335 16.651 19.000 -0.023 0.000 1.045 3 A HN 0.994 nan 8.150 nan 0.000 0.423 4 L N -0.112 121.099 121.223 -0.021 0.000 2.376 4 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 4 L C 0.244 177.123 176.870 0.014 0.000 0.987 4 L CA -0.368 54.458 54.840 -0.025 0.000 0.828 4 L CB 2.283 44.303 42.059 -0.066 0.000 1.249 4 L HN 0.371 nan 8.230 nan 0.000 0.409 5 T N 2.848 117.415 114.554 0.022 0.000 2.859 5 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 5 T C -0.719 174.017 174.700 0.060 0.000 1.005 5 T CA -0.343 61.781 62.100 0.041 0.000 1.025 5 T CB 1.595 70.482 68.868 0.032 0.000 0.977 5 T HN 0.503 nan 8.240 nan 0.000 0.458 6 Q N 2.649 122.490 119.800 0.069 0.000 2.331 6 Q HA 0.375 4.715 4.340 -0.000 0.000 0.272 6 Q C -2.639 173.391 176.000 0.051 0.000 1.062 6 Q CA -2.269 53.587 55.803 0.089 0.000 0.806 6 Q CB 2.368 31.178 28.738 0.121 0.000 1.312 6 Q HN 0.347 nan 8.270 nan 0.000 0.431 7 P HA -0.002 nan 4.420 nan 0.000 0.261 7 P C -2.529 174.757 177.300 -0.023 0.000 1.183 7 P CA -0.745 62.354 63.100 -0.002 0.000 0.761 7 P CB -0.209 31.477 31.700 -0.023 0.000 0.785 8 P HA 0.023 nan 4.420 nan 0.000 0.271 8 P C -0.067 177.166 177.300 -0.111 0.000 1.226 8 P CA 0.633 63.701 63.100 -0.052 0.000 0.765 8 P CB 0.300 31.984 31.700 -0.026 0.000 0.835 9 S N 2.104 117.722 115.700 -0.136 0.000 3.285 9 S HA -0.009 4.461 4.470 -0.000 0.000 0.852 9 S C -0.531 173.941 174.600 -0.213 0.000 1.066 9 S CA 0.342 58.421 58.200 -0.202 0.000 1.184 9 S CB -0.901 62.126 63.200 -0.289 0.000 0.953 9 S HN 0.739 nan 8.310 nan 0.000 0.299 10 A N 4.943 127.646 122.820 -0.195 0.000 2.374 10 A HA 0.823 5.143 4.320 -0.000 0.000 0.305 10 A C -0.011 177.467 177.584 -0.177 0.000 1.053 10 A CA 0.111 52.037 52.037 -0.184 0.000 0.726 10 A CB 1.897 20.792 19.000 -0.175 0.000 1.229 10 A HN 1.731 nan 8.150 nan 0.000 0.431 11 S N 0.608 116.217 115.700 -0.153 0.000 2.648 11 S HA 0.975 5.445 4.470 -0.000 0.000 0.305 11 S C 0.065 174.618 174.600 -0.078 0.000 1.094 11 S CA -0.334 57.800 58.200 -0.110 0.000 0.983 11 S CB 1.969 65.120 63.200 -0.081 0.000 1.101 11 S HN 1.905 nan 8.310 nan 0.000 0.514 12 G N -0.335 108.438 108.800 -0.044 0.000 2.673 12 G HA2 0.493 4.453 3.960 -0.000 0.000 0.292 12 G HA3 0.493 4.453 3.960 -0.000 0.000 0.292 12 G C -0.027 174.870 174.900 -0.005 0.000 1.450 12 G CA -0.664 44.411 45.100 -0.041 0.000 0.837 12 G HN 0.551 nan 8.290 nan 0.000 0.505 13 S N -0.802 114.893 115.700 -0.009 0.000 2.395 13 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 13 S C 0.649 175.253 174.600 0.007 0.000 1.027 13 S CA 0.974 59.177 58.200 0.005 0.000 0.965 13 S CB -0.147 63.049 63.200 -0.006 0.000 0.812 13 S HN 1.607 nan 8.310 nan 0.000 0.482 14 L N -0.612 120.608 121.223 -0.006 0.000 1.446 14 L HA 0.126 4.466 4.340 -0.000 0.000 0.666 14 L C 0.298 177.160 176.870 -0.013 0.000 1.069 14 L CA 0.564 55.403 54.840 -0.003 0.000 1.382 14 L CB -1.144 40.921 42.059 0.010 0.000 2.229 14 L HN 0.397 nan 8.230 nan 0.000 1.034 15 G N 1.073 109.857 108.800 -0.027 0.000 2.336 15 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.194 15 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.194 15 G C 0.143 175.016 174.900 -0.046 0.000 0.999 15 G CA 0.137 45.218 45.100 -0.032 0.000 0.669 15 G HN 0.668 nan 8.290 nan 0.000 0.482 16 Q N 0.806 120.576 119.800 -0.051 0.000 2.185 16 Q HA 0.622 4.962 4.340 -0.000 0.000 0.225 16 Q C 0.292 176.238 176.000 -0.089 0.000 0.983 16 Q CA 0.403 56.169 55.803 -0.061 0.000 0.950 16 Q CB 1.504 30.212 28.738 -0.050 0.000 1.176 16 Q HN 0.585 nan 8.270 nan 0.000 0.510 17 S N -0.174 115.468 115.700 -0.097 0.000 2.475 17 S HA 0.606 5.076 4.470 -0.000 0.000 0.298 17 S C -0.617 173.901 174.600 -0.138 0.000 1.119 17 S CA -0.610 57.512 58.200 -0.130 0.000 1.085 17 S CB 1.437 64.565 63.200 -0.121 0.000 1.028 17 S HN 0.352 nan 8.310 nan 0.000 0.489 18 V N 2.604 122.409 119.914 -0.181 0.000 3.166 18 V HA 0.875 4.995 4.120 -0.000 0.000 0.317 18 V C -0.691 175.274 176.094 -0.216 0.000 1.136 18 V CA -0.315 61.872 62.300 -0.190 0.000 1.035 18 V CB 2.615 34.313 31.823 -0.209 0.000 1.110 18 V HN 1.188 nan 8.190 nan 0.000 0.450 19 T N 3.634 118.064 114.554 -0.206 0.000 3.041 19 T HA 0.619 4.969 4.350 -0.000 0.000 0.321 19 T C -1.534 173.045 174.700 -0.203 0.000 1.184 19 T CA -0.327 61.647 62.100 -0.211 0.000 1.050 19 T CB 1.446 70.229 68.868 -0.142 0.000 1.159 19 T HN 0.330 nan 8.240 nan 0.000 0.469 20 I N 2.524 122.946 120.570 -0.247 0.000 2.545 20 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 20 I C 0.651 176.743 176.117 -0.041 0.000 1.040 20 I CA -1.278 59.920 61.300 -0.170 0.000 1.068 20 I CB 1.668 39.517 38.000 -0.253 0.000 1.251 20 I HN 0.868 nan 8.210 nan 0.000 0.424 21 S N 3.365 119.126 115.700 0.101 0.000 2.758 21 S HA 0.792 5.262 4.470 -0.000 0.000 0.292 21 S C -0.399 174.417 174.600 0.361 0.000 1.131 21 S CA -0.602 57.719 58.200 0.201 0.000 0.997 21 S CB 1.976 65.238 63.200 0.104 0.000 1.111 21 S HN 0.863 nan 8.310 nan 0.000 0.552 22 c N 2.011 120.773 118.600 0.269 0.000 3.044 22 c HA 0.640 5.210 4.570 -0.000 0.000 0.382 22 c C -0.298 173.840 174.090 0.079 0.000 1.071 22 c CA -0.085 56.336 56.329 0.154 0.000 1.296 22 c CB -0.289 42.245 42.510 0.040 0.000 1.730 22 c HN 1.039 nan 8.230 nan 0.000 0.513 23 T N 3.226 117.813 114.554 0.055 0.000 2.919 23 T HA 0.978 5.328 4.350 -0.000 0.000 0.282 23 T C 0.500 175.210 174.700 0.017 0.000 1.020 23 T CA 0.105 62.228 62.100 0.039 0.000 0.994 23 T CB 1.818 70.712 68.868 0.043 0.000 1.180 23 T HN 1.196 nan 8.240 nan 0.000 0.566 24 G N -0.498 108.312 108.800 0.016 0.000 2.772 24 G HA2 0.523 4.483 3.960 -0.000 0.000 0.284 24 G HA3 0.523 4.483 3.960 -0.000 0.000 0.284 24 G C -1.272 173.634 174.900 0.010 0.000 1.217 24 G CA -0.370 44.733 45.100 0.004 0.000 0.831 24 G HN 0.735 nan 8.290 nan 0.000 0.523 25 T N 0.301 114.857 114.554 0.003 0.000 2.874 25 T HA 0.479 4.829 4.350 -0.000 0.000 0.321 25 T C 1.391 176.104 174.700 0.022 0.000 1.075 25 T CA 0.874 62.979 62.100 0.009 0.000 0.966 25 T CB 0.396 69.265 68.868 0.003 0.000 1.001 25 T HN 0.979 nan 8.240 nan 0.000 0.476 26 S N 4.153 119.875 115.700 0.037 0.000 1.997 26 S HA -0.248 4.222 4.470 -0.000 0.000 0.506 26 S C 1.512 176.163 174.600 0.086 0.000 0.944 26 S CA 2.500 60.732 58.200 0.054 0.000 3.123 26 S CB -1.094 62.132 63.200 0.043 0.000 2.202 26 S HN 0.892 nan 8.310 nan 0.000 0.542 27 S N 2.153 117.901 115.700 0.080 0.000 3.420 27 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 27 S C 0.497 175.211 174.600 0.190 0.000 0.972 27 S CA 1.105 59.369 58.200 0.107 0.000 1.178 27 S CB -1.049 62.199 63.200 0.079 0.000 1.260 27 S HN 0.795 nan 8.310 nan 0.000 0.469 28 D N -0.844 119.709 120.400 0.256 0.000 1.225 28 D HA -0.190 4.450 4.640 -0.000 0.000 0.724 28 D C 0.177 176.716 176.300 0.399 0.000 0.918 28 D CA 0.553 54.899 54.000 0.577 0.000 0.721 28 D CB -0.843 40.074 40.800 0.193 0.000 3.084 28 D HN 0.330 nan 8.370 nan 0.000 0.226 29 V N 1.516 121.499 119.914 0.115 0.000 2.484 29 V HA 0.486 4.606 4.120 -0.000 0.000 0.276 29 V C 1.603 177.764 176.094 0.113 0.000 0.976 29 V CA 1.607 63.944 62.300 0.062 0.000 1.141 29 V CB -0.343 31.484 31.823 0.007 0.000 0.975 29 V HN 1.154 nan 8.190 nan 0.000 0.466 30 G N 4.422 113.314 108.800 0.152 0.000 2.640 30 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 30 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 30 G C 1.288 176.271 174.900 0.139 0.000 1.222 30 G CA 0.560 45.736 45.100 0.127 0.000 0.729 30 G HN 1.884 nan 8.290 nan 0.000 0.516 31 G N -0.181 108.708 108.800 0.148 0.000 2.581 31 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.223 31 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.223 31 G C 1.354 176.262 174.900 0.014 0.000 1.094 31 G CA 1.702 46.855 45.100 0.088 0.000 0.736 31 G HN 0.649 nan 8.290 nan 0.000 0.588 32 Y N 0.959 121.291 120.300 0.054 0.000 2.716 32 Y HA -0.057 4.493 4.550 -0.000 0.000 0.302 32 Y C 1.699 177.646 175.900 0.079 0.000 1.160 32 Y CA 0.486 58.639 58.100 0.088 0.000 1.362 32 Y CB -0.168 38.359 38.460 0.112 0.000 0.988 32 Y HN 0.190 nan 8.280 nan 0.000 0.546 33 N N -1.823 116.899 118.700 0.038 0.000 2.536 33 N HA -0.334 4.406 4.740 -0.000 0.000 0.241 33 N C -0.153 175.316 175.510 -0.068 0.000 1.254 33 N CA 1.560 54.589 53.050 -0.035 0.000 0.786 33 N CB -1.261 37.163 38.487 -0.105 0.000 1.197 33 N HN 0.507 nan 8.380 nan 0.000 0.579 34 Y N -0.765 119.579 120.300 0.074 0.000 2.771 34 Y HA 0.614 5.164 4.550 -0.000 0.000 0.359 34 Y C 0.562 176.516 175.900 0.091 0.000 1.247 34 Y CA -0.245 57.914 58.100 0.099 0.000 1.324 34 Y CB 1.163 39.712 38.460 0.149 0.000 1.539 34 Y HN -0.182 nan 8.280 nan 0.000 0.698 35 V N 1.390 121.533 119.914 0.382 0.000 2.898 35 V HA -0.034 4.086 4.120 -0.000 0.000 0.422 35 V C -1.338 174.813 176.094 0.094 0.000 0.682 35 V CA -0.227 62.122 62.300 0.081 0.000 1.953 35 V CB -1.462 30.349 31.823 -0.021 0.000 2.453 35 V HN 0.764 nan 8.190 nan 0.000 0.484 36 S N 3.312 119.038 115.700 0.042 0.000 2.542 36 S HA 0.922 5.392 4.470 -0.000 0.000 0.293 36 S C -1.103 173.398 174.600 -0.164 0.000 1.089 36 S CA -0.972 57.246 58.200 0.029 0.000 0.961 36 S CB 2.001 65.286 63.200 0.142 0.000 1.062 36 S HN 0.693 nan 8.310 nan 0.000 0.483 37 W N 0.788 122.075 121.300 -0.022 0.000 2.516 37 W HA 0.660 5.320 4.660 -0.000 0.000 0.343 37 W C -0.986 175.503 176.519 -0.050 0.000 1.094 37 W CA -0.656 56.756 57.345 0.112 0.000 1.250 37 W CB 0.834 30.414 29.460 0.200 0.000 1.308 37 W HN 0.667 nan 8.180 nan 0.000 0.588 38 Y N 0.894 121.499 120.300 0.507 0.000 2.373 38 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 38 Y C 0.006 176.041 175.900 0.225 0.000 0.979 38 Y CA -1.441 56.861 58.100 0.338 0.000 1.080 38 Y CB 1.640 40.319 38.460 0.365 0.000 1.190 38 Y HN 0.314 nan 8.280 nan 0.000 0.446 39 Q N 3.668 123.525 119.800 0.095 0.000 2.243 39 Q HA 0.312 4.652 4.340 -0.000 0.000 0.252 39 Q C -1.182 174.759 176.000 -0.099 0.000 0.909 39 Q CA -0.652 54.917 55.803 -0.390 0.000 0.922 39 Q CB 1.536 29.966 28.738 -0.513 0.000 1.215 39 Q HN 0.815 nan 8.270 nan 0.000 0.427 40 Q N 3.464 123.228 119.800 -0.059 0.000 2.290 40 Q HA 0.232 4.572 4.340 -0.000 0.000 0.269 40 Q C -1.555 174.533 176.000 0.147 0.000 1.016 40 Q CA -0.502 55.367 55.803 0.110 0.000 0.754 40 Q CB 1.294 30.159 28.738 0.211 0.000 1.247 40 Q HN 0.749 nan 8.270 nan 0.000 0.451 41 H N 2.404 121.466 119.070 -0.013 0.000 2.548 41 H HA 0.284 4.840 4.556 -0.000 0.000 0.331 41 H C 1.058 176.397 175.328 0.018 0.000 1.093 41 H CA 0.370 56.420 56.048 0.004 0.000 1.367 41 H CB 1.707 31.470 29.762 0.002 0.000 1.455 41 H HN 1.009 nan 8.280 nan 0.000 0.519 42 A N 3.313 126.095 122.820 -0.063 0.000 2.722 42 A HA -0.330 3.990 4.320 -0.000 0.000 0.331 42 A C 1.931 179.531 177.584 0.027 0.000 1.052 42 A CA 2.147 54.173 52.037 -0.019 0.000 1.262 42 A CB -1.495 17.485 19.000 -0.034 0.000 0.594 42 A HN 0.885 nan 8.150 nan 0.000 0.441 43 G N -0.946 107.872 108.800 0.030 0.000 3.371 43 G HA2 0.369 4.329 3.960 -0.000 0.000 0.248 43 G HA3 0.369 4.329 3.960 -0.000 0.000 0.248 43 G C 0.481 175.403 174.900 0.036 0.000 1.161 43 G CA 0.301 45.417 45.100 0.027 0.000 0.796 43 G HN 0.594 nan 8.290 nan 0.000 0.539 44 K N 0.184 120.623 120.400 0.064 0.000 2.120 44 K HA 0.542 4.862 4.320 -0.000 0.000 0.245 44 K C 0.280 176.906 176.600 0.044 0.000 1.024 44 K CA -0.377 55.949 56.287 0.065 0.000 0.906 44 K CB 1.087 33.653 32.500 0.110 0.000 1.051 44 K HN 0.091 nan 8.250 nan 0.000 0.491 45 A N 2.445 125.282 122.820 0.028 0.000 2.340 45 A HA 0.295 4.615 4.320 -0.000 0.000 0.268 45 A C -2.134 175.469 177.584 0.032 0.000 1.100 45 A CA -1.433 50.612 52.037 0.012 0.000 0.803 45 A CB -0.349 18.657 19.000 0.010 0.000 1.043 45 A HN 0.405 nan 8.150 nan 0.000 0.488 46 P HA 0.058 nan 4.420 nan 0.000 0.262 46 P C -0.474 176.915 177.300 0.148 0.000 1.182 46 P CA 0.317 63.478 63.100 0.101 0.000 0.761 46 P CB 0.466 32.187 31.700 0.035 0.000 0.795 47 K N 1.752 122.234 120.400 0.137 0.000 2.393 47 K HA 0.532 4.852 4.320 -0.000 0.000 0.241 47 K C -1.100 175.605 176.600 0.175 0.000 1.055 47 K CA -1.005 55.346 56.287 0.107 0.000 0.951 47 K CB 0.872 33.369 32.500 -0.004 0.000 1.285 47 K HN 0.120 nan 8.250 nan 0.000 0.500 48 V N 2.804 122.762 119.914 0.072 0.000 2.328 48 V HA 0.161 4.281 4.120 -0.000 0.000 0.278 48 V C 1.069 177.135 176.094 -0.046 0.000 1.021 48 V CA -0.648 61.619 62.300 -0.055 0.000 0.838 48 V CB 0.722 32.503 31.823 -0.070 0.000 0.999 48 V HN 0.828 nan 8.190 nan 0.000 0.447 49 I N 2.251 122.797 120.570 -0.040 0.000 3.462 49 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 49 I C 0.317 176.459 176.117 0.043 0.000 1.236 49 I CA 1.042 62.295 61.300 -0.078 0.000 1.418 49 I CB 0.523 38.329 38.000 -0.322 0.000 1.102 49 I HN 0.275 nan 8.210 nan 0.000 0.441 50 I N 1.155 121.808 120.570 0.138 0.000 2.827 50 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 50 I C -1.427 174.819 176.117 0.214 0.000 1.235 50 I CA -0.599 60.802 61.300 0.168 0.000 1.021 50 I CB 2.434 40.617 38.000 0.305 0.000 1.259 50 I HN 0.159 nan 8.210 nan 0.000 0.427 51 Y N 1.097 121.448 120.300 0.085 0.000 2.562 51 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 51 Y C 0.585 176.509 175.900 0.040 0.000 1.045 51 Y CA -1.149 57.018 58.100 0.112 0.000 1.028 51 Y CB 1.301 39.831 38.460 0.118 0.000 1.297 51 Y HN 0.805 nan 8.280 nan 0.000 0.463 52 E N 0.872 121.157 120.200 0.141 0.000 3.426 52 E HA -0.325 4.025 4.350 -0.000 0.000 0.291 52 E C 0.265 176.668 176.600 -0.329 0.000 0.898 52 E CA 2.134 58.158 56.400 -0.625 0.000 0.970 52 E CB -0.824 28.561 29.700 -0.525 0.000 1.489 52 E HN 1.657 nan 8.360 nan 0.000 0.461 53 V N -5.640 114.201 119.914 -0.121 0.000 0.464 53 V HA -0.258 3.862 4.120 -0.000 0.000 0.092 53 V C 0.143 176.236 176.094 -0.001 0.000 2.472 53 V CA 0.846 63.126 62.300 -0.034 0.000 3.680 53 V CB -1.714 30.070 31.823 -0.064 0.000 0.957 53 V HN 0.342 nan 8.190 nan 0.000 1.005 54 N N 0.285 118.929 118.700 -0.094 0.000 2.305 54 N HA 0.425 5.165 4.740 -0.000 0.000 0.248 54 N C -0.437 174.975 175.510 -0.162 0.000 1.290 54 N CA 0.109 53.115 53.050 -0.074 0.000 0.873 54 N CB 0.791 39.243 38.487 -0.059 0.000 1.261 54 N HN 0.774 nan 8.380 nan 0.000 0.504 55 K N 1.614 121.819 120.400 -0.325 0.000 2.316 55 K HA 0.292 4.612 4.320 -0.000 0.000 0.267 55 K C -0.152 176.078 176.600 -0.616 0.000 1.025 55 K CA -0.604 55.332 56.287 -0.585 0.000 0.896 55 K CB 0.899 32.829 32.500 -0.950 0.000 1.124 55 K HN 0.341 nan 8.250 nan 0.000 0.451 56 R N 3.844 124.186 120.500 -0.263 0.000 2.490 56 R HA 0.329 4.669 4.340 -0.000 0.000 0.278 56 R C -1.971 174.367 176.300 0.064 0.000 1.069 56 R CA -1.239 54.823 56.100 -0.063 0.000 1.080 56 R CB 0.603 30.908 30.300 0.008 0.000 1.030 56 R HN 0.305 nan 8.270 nan 0.000 0.491 57 P HA 0.182 nan 4.420 nan 0.000 0.274 57 P C -0.345 177.042 177.300 0.144 0.000 1.352 57 P CA -0.224 63.085 63.100 0.349 0.000 0.947 57 P CB 0.837 32.761 31.700 0.374 0.000 1.437 58 S N -1.434 114.320 115.700 0.089 0.000 1.860 58 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 58 S C 1.603 176.222 174.600 0.031 0.000 1.007 58 S CA 1.304 59.536 58.200 0.054 0.000 1.412 58 S CB -2.062 61.170 63.200 0.053 0.000 1.757 58 S HN 0.464 nan 8.310 nan 0.000 0.547 59 G N 0.399 109.209 108.800 0.017 0.000 2.535 59 G HA2 0.112 4.072 3.960 -0.000 0.000 0.218 59 G HA3 0.112 4.072 3.960 -0.000 0.000 0.218 59 G C 0.403 175.304 174.900 0.002 0.000 1.122 59 G CA 1.052 46.154 45.100 0.005 0.000 0.769 59 G HN 0.622 nan 8.290 nan 0.000 0.549 60 V N 3.665 123.578 119.914 -0.001 0.000 2.427 60 V HA 0.197 4.317 4.120 -0.000 0.000 0.268 60 V C -1.153 174.975 176.094 0.057 0.000 1.046 60 V CA -1.857 60.435 62.300 -0.013 0.000 0.970 60 V CB 1.335 33.123 31.823 -0.058 0.000 1.001 60 V HN 0.187 nan 8.190 nan 0.000 0.476 61 P HA 0.007 nan 4.420 nan 0.000 0.271 61 P C -0.007 177.400 177.300 0.179 0.000 1.233 61 P CA -0.023 63.164 63.100 0.146 0.000 0.795 61 P CB 0.579 32.389 31.700 0.182 0.000 0.936 62 D N 0.151 120.622 120.400 0.118 0.000 2.336 62 D HA 0.002 4.642 4.640 -0.000 0.000 0.228 62 D C 0.970 177.302 176.300 0.054 0.000 1.120 62 D CA 0.019 54.072 54.000 0.089 0.000 0.839 62 D CB -0.058 40.768 40.800 0.043 0.000 0.932 62 D HN 0.373 nan 8.370 nan 0.000 0.509 63 R N -0.151 120.369 120.500 0.033 0.000 2.127 63 R HA 0.126 4.466 4.340 -0.000 0.000 0.217 63 R C 0.450 176.615 176.300 -0.226 0.000 1.074 63 R CA -0.013 56.004 56.100 -0.139 0.000 0.991 63 R CB -0.343 29.797 30.300 -0.268 0.000 0.895 63 R HN 0.005 nan 8.270 nan 0.000 0.450 64 F N 1.987 121.915 119.950 -0.037 0.000 2.607 64 F HA -0.009 4.518 4.527 0.000 0.000 0.374 64 F C 0.492 176.249 175.800 -0.071 0.000 1.104 64 F CA 0.528 58.495 58.000 -0.056 0.000 1.296 64 F CB 0.505 39.500 39.000 -0.008 0.000 1.085 64 F HN -0.039 nan 8.300 nan 0.000 0.584 65 S N 0.839 116.535 115.700 -0.006 0.000 2.541 65 S HA 0.800 5.270 4.470 -0.000 0.000 0.271 65 S C -0.301 174.270 174.600 -0.049 0.000 1.133 65 S CA -0.952 57.236 58.200 -0.020 0.000 0.876 65 S CB 1.679 64.848 63.200 -0.050 0.000 1.105 65 S HN 0.889 nan 8.310 nan 0.000 0.470 66 G N 0.560 109.362 108.800 0.002 0.000 2.568 66 G HA2 0.855 4.815 3.960 -0.000 0.000 0.313 66 G HA3 0.855 4.815 3.960 -0.000 0.000 0.313 66 G C -0.932 174.008 174.900 0.067 0.000 1.227 66 G CA -0.848 44.291 45.100 0.066 0.000 0.979 66 G HN 1.191 nan 8.290 nan 0.000 0.486 67 S N -0.567 115.208 115.700 0.125 0.000 2.643 67 S HA 0.676 5.146 4.470 -0.000 0.000 0.266 67 S C -1.802 172.865 174.600 0.112 0.000 1.130 67 S CA -1.124 57.125 58.200 0.081 0.000 0.817 67 S CB 2.050 65.272 63.200 0.037 0.000 1.107 67 S HN 1.104 nan 8.310 nan 0.000 0.471 68 K N -0.488 119.954 120.400 0.070 0.000 2.553 68 K HA 0.620 4.940 4.320 -0.000 0.000 0.250 68 K C -0.606 176.022 176.600 0.045 0.000 0.953 68 K CA -0.611 55.719 56.287 0.072 0.000 0.800 68 K CB 1.528 34.069 32.500 0.068 0.000 1.243 68 K HN 0.512 nan 8.250 nan 0.000 0.435 69 S N 1.303 117.030 115.700 0.045 0.000 2.556 69 S HA 0.324 4.794 4.470 -0.000 0.000 0.216 69 S C 0.770 175.387 174.600 0.028 0.000 0.970 69 S CA 0.860 59.077 58.200 0.029 0.000 0.912 69 S CB -0.068 63.145 63.200 0.022 0.000 0.790 69 S HN 0.931 nan 8.310 nan 0.000 0.504 70 G N 1.192 110.014 108.800 0.037 0.000 4.314 70 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.131 70 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.131 70 G C 0.449 175.375 174.900 0.043 0.000 1.870 70 G CA -0.028 45.092 45.100 0.034 0.000 0.933 70 G HN 0.329 nan 8.290 nan 0.000 0.294 71 N N 1.188 119.914 118.700 0.044 0.000 2.205 71 N HA 0.143 4.883 4.740 -0.000 0.000 0.201 71 N C -0.291 175.249 175.510 0.049 0.000 1.128 71 N CA 1.186 54.265 53.050 0.047 0.000 0.867 71 N CB 0.816 39.326 38.487 0.039 0.000 0.996 71 N HN 0.575 nan 8.380 nan 0.000 0.503 72 T N -1.102 113.486 114.554 0.057 0.000 3.011 72 T HA 0.687 5.037 4.350 -0.000 0.000 0.303 72 T C -0.888 173.872 174.700 0.100 0.000 0.997 72 T CA -0.659 61.485 62.100 0.073 0.000 1.007 72 T CB 1.784 70.692 68.868 0.067 0.000 1.017 72 T HN 0.093 nan 8.240 nan 0.000 0.443 73 A N 3.147 126.051 122.820 0.140 0.000 2.304 73 A HA 0.797 5.117 4.320 -0.000 0.000 0.301 73 A C 0.195 178.003 177.584 0.373 0.000 1.132 73 A CA -0.696 51.477 52.037 0.226 0.000 0.819 73 A CB 1.003 20.116 19.000 0.188 0.000 1.094 73 A HN 0.869 nan 8.150 nan 0.000 0.492 74 S N 1.061 116.966 115.700 0.342 0.000 2.532 74 S HA 0.535 5.005 4.470 -0.000 0.000 0.299 74 S C -1.156 173.438 174.600 -0.011 0.000 1.105 74 S CA -0.474 57.838 58.200 0.187 0.000 1.018 74 S CB 1.304 64.534 63.200 0.050 0.000 1.021 74 S HN 0.723 nan 8.310 nan 0.000 0.483 75 L N 4.934 125.877 121.223 -0.468 0.000 2.305 75 L HA 0.756 5.096 4.340 -0.000 0.000 0.284 75 L C -0.303 176.261 176.870 -0.509 0.000 1.013 75 L CA -0.001 54.330 54.840 -0.848 0.000 0.819 75 L CB 0.558 41.303 42.059 -2.191 0.000 1.227 75 L HN 0.790 nan 8.230 nan 0.000 0.417 76 T N 3.026 117.376 114.554 -0.339 0.000 2.861 76 T HA 0.711 5.061 4.350 -0.000 0.000 0.287 76 T C -0.692 173.807 174.700 -0.335 0.000 1.003 76 T CA -0.586 61.333 62.100 -0.302 0.000 0.977 76 T CB 1.698 70.441 68.868 -0.209 0.000 0.996 76 T HN 0.356 nan 8.240 nan 0.000 0.448 77 V N 3.649 123.330 119.914 -0.388 0.000 2.472 77 V HA 0.649 4.769 4.120 -0.000 0.000 0.290 77 V C 0.117 176.018 176.094 -0.321 0.000 1.037 77 V CA -0.632 61.374 62.300 -0.489 0.000 0.908 77 V CB 1.865 33.340 31.823 -0.579 0.000 0.985 77 V HN 1.149 nan 8.190 nan 0.000 0.454 78 S N 2.084 117.597 115.700 -0.311 0.000 2.532 78 S HA 0.701 5.171 4.470 -0.000 0.000 0.301 78 S C 0.534 175.032 174.600 -0.170 0.000 1.083 78 S CA -0.148 57.935 58.200 -0.194 0.000 1.025 78 S CB 1.641 64.749 63.200 -0.154 0.000 1.056 78 S HN 1.646 nan 8.310 nan 0.000 0.494 79 G N 1.700 110.429 108.800 -0.118 0.000 2.325 79 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.274 79 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.274 79 G C -0.183 174.663 174.900 -0.090 0.000 0.921 79 G CA -0.323 44.726 45.100 -0.084 0.000 1.340 79 G HN 0.687 nan 8.290 nan 0.000 0.447 80 L N 0.489 121.655 121.223 -0.094 0.000 2.593 80 L HA 0.070 4.410 4.340 -0.000 0.000 0.287 80 L C 0.873 177.723 176.870 -0.033 0.000 1.243 80 L CA 0.917 55.709 54.840 -0.080 0.000 0.890 80 L CB 0.553 42.568 42.059 -0.072 0.000 1.134 80 L HN 0.492 nan 8.230 nan 0.000 0.502 81 Q N 1.751 121.546 119.800 -0.007 0.000 2.301 81 Q HA 0.416 4.756 4.340 -0.000 0.000 0.267 81 Q C 0.572 176.610 176.000 0.062 0.000 1.035 81 Q CA 0.111 55.935 55.803 0.036 0.000 0.856 81 Q CB 1.959 30.739 28.738 0.069 0.000 1.337 81 Q HN 0.726 nan 8.270 nan 0.000 0.450 82 A N 2.148 125.007 122.820 0.066 0.000 1.930 82 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 82 A C 1.166 178.814 177.584 0.107 0.000 1.175 82 A CA 1.684 53.763 52.037 0.071 0.000 0.627 82 A CB -0.205 18.829 19.000 0.057 0.000 0.815 82 A HN 0.755 nan 8.150 nan 0.000 0.443 83 E N -0.385 119.901 120.200 0.144 0.000 2.494 83 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 83 E C -0.211 176.587 176.600 0.330 0.000 1.074 83 E CA 0.444 56.980 56.400 0.227 0.000 0.867 83 E CB -0.153 29.683 29.700 0.226 0.000 0.924 83 E HN 0.444 nan 8.360 nan 0.000 0.502 84 D N 1.728 122.287 120.400 0.265 0.000 2.347 84 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 84 D C 0.121 176.632 176.300 0.352 0.000 0.985 84 D CA 0.299 54.507 54.000 0.347 0.000 0.879 84 D CB 0.130 41.049 40.800 0.199 0.000 0.919 84 D HN 0.297 nan 8.370 nan 0.000 0.526 85 E N 0.617 120.951 120.200 0.224 0.000 2.415 85 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 85 E C -0.017 176.695 176.600 0.187 0.000 0.995 85 E CA 0.183 56.675 56.400 0.153 0.000 0.915 85 E CB 0.911 30.637 29.700 0.043 0.000 0.951 85 E HN 0.120 nan 8.360 nan 0.000 0.449 86 A N 3.733 126.694 122.820 0.235 0.000 2.323 86 A HA 0.159 4.479 4.320 -0.000 0.000 0.293 86 A C -1.624 176.111 177.584 0.251 0.000 0.991 86 A CA -0.878 51.268 52.037 0.181 0.000 0.559 86 A CB 0.579 19.700 19.000 0.203 0.000 1.486 86 A HN 0.521 nan 8.150 nan 0.000 0.577 87 D N -0.445 120.025 120.400 0.117 0.000 2.229 87 D HA 0.710 5.350 4.640 -0.000 0.000 0.249 87 D C -1.406 174.910 176.300 0.027 0.000 1.027 87 D CA 0.777 54.827 54.000 0.084 0.000 0.923 87 D CB 0.965 41.806 40.800 0.068 0.000 1.174 87 D HN 0.385 nan 8.370 nan 0.000 0.443 88 Y N 0.688 120.859 120.300 -0.216 0.000 2.433 88 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 88 Y C -0.906 174.887 175.900 -0.179 0.000 1.026 88 Y CA -1.036 57.067 58.100 0.004 0.000 1.037 88 Y CB 1.508 40.060 38.460 0.153 0.000 1.245 88 Y HN 0.219 nan 8.280 nan 0.000 0.443 89 Y N 1.837 122.498 120.300 0.602 0.000 2.376 89 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 89 Y C -0.109 176.048 175.900 0.427 0.000 0.965 89 Y CA -1.454 56.948 58.100 0.503 0.000 1.078 89 Y CB 1.410 40.153 38.460 0.472 0.000 1.193 89 Y HN 0.665 nan 8.280 nan 0.000 0.452 90 c N 0.330 119.010 118.600 0.133 0.000 2.365 90 c HA 0.814 5.384 4.570 -0.000 0.000 0.351 90 c C 0.407 174.394 174.090 -0.172 0.000 1.240 90 c CA -0.955 55.094 56.329 -0.466 0.000 2.062 90 c CB 0.816 42.672 42.510 -1.090 0.000 2.387 90 c HN 0.792 nan 8.230 nan 0.000 0.537 91 S N 1.058 116.601 115.700 -0.261 0.000 2.503 91 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 91 S C -0.309 173.947 174.600 -0.574 0.000 1.087 91 S CA -0.104 57.760 58.200 -0.560 0.000 1.042 91 S CB 1.429 64.446 63.200 -0.305 0.000 1.043 91 S HN 0.997 nan 8.310 nan 0.000 0.489 92 S N 1.895 117.089 115.700 -0.843 0.000 2.745 92 S HA 0.732 5.202 4.470 -0.000 0.000 0.306 92 S C -1.975 172.091 174.600 -0.890 0.000 1.137 92 S CA -0.500 57.377 58.200 -0.538 0.000 0.900 92 S CB 1.191 64.225 63.200 -0.276 0.000 1.176 92 S HN 0.685 nan 8.310 nan 0.000 0.520 93 Y N 1.238 121.290 120.300 -0.415 0.000 2.346 93 Y HA 0.617 5.167 4.550 -0.000 0.000 0.332 93 Y C -0.367 175.430 175.900 -0.172 0.000 0.985 93 Y CA -0.394 57.698 58.100 -0.013 0.000 1.112 93 Y CB 1.226 39.978 38.460 0.486 0.000 1.170 93 Y HN 0.827 nan 8.280 nan 0.000 0.447 94 E N 2.767 122.612 120.200 -0.591 0.000 2.664 94 E HA 0.466 4.816 4.350 -0.000 0.000 0.245 94 E C 0.647 176.939 176.600 -0.513 0.000 1.016 94 E CA -0.748 55.349 56.400 -0.505 0.000 0.963 94 E CB 0.975 30.487 29.700 -0.313 0.000 1.360 94 E HN 0.924 nan 8.360 nan 0.000 0.472 95 G N 0.525 109.173 108.800 -0.254 0.000 3.015 95 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.227 95 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.227 95 G C 0.685 175.495 174.900 -0.150 0.000 0.885 95 G CA 1.108 46.126 45.100 -0.136 0.000 1.812 95 G HN 0.797 nan 8.290 nan 0.000 0.563 96 S N -1.349 114.176 115.700 -0.292 0.000 2.370 96 S HA -0.294 4.176 4.470 -0.000 0.000 0.233 96 S C 0.332 174.856 174.600 -0.127 0.000 1.258 96 S CA 1.653 59.746 58.200 -0.178 0.000 1.695 96 S CB -1.462 61.731 63.200 -0.013 0.000 2.249 96 S HN 0.595 nan 8.310 nan 0.000 0.639 97 D N 2.313 122.646 120.400 -0.112 0.000 2.460 97 D HA 0.624 5.264 4.640 -0.000 0.000 0.268 97 D C -0.132 176.120 176.300 -0.079 0.000 1.153 97 D CA -0.184 53.775 54.000 -0.069 0.000 0.929 97 D CB 0.213 40.986 40.800 -0.046 0.000 1.015 97 D HN 0.639 nan 8.370 nan 0.000 0.502 98 N N 1.364 120.022 118.700 -0.069 0.000 4.474 98 N HA -0.086 4.654 4.740 -0.000 0.000 0.116 98 N C -1.792 173.703 175.510 -0.025 0.000 1.143 98 N CA -0.355 52.657 53.050 -0.063 0.000 1.918 98 N CB -0.420 37.991 38.487 -0.126 0.000 1.572 98 N HN 0.091 nan 8.380 nan 0.000 0.821 99 F N 2.516 122.378 119.950 -0.146 0.000 2.404 99 F HA 0.547 5.074 4.527 0.000 0.000 0.345 99 F C 0.157 175.875 175.800 -0.136 0.000 1.110 99 F CA -0.522 57.379 58.000 -0.165 0.000 1.130 99 F CB 1.002 39.916 39.000 -0.143 0.000 1.129 99 F HN 0.025 nan 8.300 nan 0.000 0.500 100 V N 4.507 124.027 119.914 -0.657 0.000 2.347 100 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 100 V C -0.641 175.190 176.094 -0.438 0.000 1.021 100 V CA -0.906 61.153 62.300 -0.401 0.000 0.847 100 V CB 0.560 32.176 31.823 -0.345 0.000 0.990 100 V HN 0.575 nan 8.190 nan 0.000 0.444 101 F N 3.057 122.876 119.950 -0.218 0.000 2.404 101 F HA 0.724 5.251 4.527 -0.000 0.000 0.354 101 F C 1.277 177.045 175.800 -0.054 0.000 1.122 101 F CA -0.035 57.881 58.000 -0.140 0.000 1.080 101 F CB 1.702 40.616 39.000 -0.143 0.000 1.131 101 F HN 0.762 nan 8.300 nan 0.000 0.471 102 G N 0.814 109.715 108.800 0.168 0.000 2.606 102 G HA2 0.208 4.168 3.960 -0.000 0.000 0.252 102 G HA3 0.208 4.168 3.960 -0.000 0.000 0.252 102 G C 1.069 176.119 174.900 0.250 0.000 1.206 102 G CA 0.046 45.224 45.100 0.130 0.000 0.861 102 G HN 0.744 nan 8.290 nan 0.000 0.561 103 T N -1.650 113.010 114.554 0.176 0.000 2.918 103 T HA 0.194 4.544 4.350 -0.000 0.000 0.271 103 T C 1.401 176.196 174.700 0.158 0.000 1.104 103 T CA 1.232 63.436 62.100 0.173 0.000 1.114 103 T CB -0.902 68.021 68.868 0.091 0.000 0.855 103 T HN 2.415 nan 8.240 nan 0.000 0.518 104 G N 0.224 109.041 108.800 0.029 0.000 2.892 104 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 104 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 104 G C -0.401 174.392 174.900 -0.178 0.000 1.244 104 G CA -0.347 44.485 45.100 -0.447 0.000 0.947 104 G HN 0.635 nan 8.290 nan 0.000 0.584 105 T N 3.960 118.448 114.554 -0.109 0.000 2.875 105 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 105 T C 0.357 175.038 174.700 -0.031 0.000 0.995 105 T CA -0.661 61.414 62.100 -0.042 0.000 1.060 105 T CB 1.173 70.042 68.868 0.000 0.000 0.967 105 T HN 0.623 nan 8.240 nan 0.000 0.476 106 K N 2.572 122.937 120.400 -0.058 0.000 2.263 106 K HA 0.491 4.811 4.320 -0.000 0.000 0.272 106 K C -0.911 175.652 176.600 -0.061 0.000 1.033 106 K CA -0.659 55.606 56.287 -0.038 0.000 0.884 106 K CB 1.354 33.791 32.500 -0.105 0.000 1.107 106 K HN 0.254 nan 8.250 nan 0.000 0.460 107 V N 3.021 122.940 119.914 0.009 0.000 2.465 107 V HA 0.244 4.364 4.120 -0.000 0.000 0.279 107 V C 0.086 176.159 176.094 -0.034 0.000 1.045 107 V CA -0.337 61.923 62.300 -0.066 0.000 0.938 107 V CB 1.406 33.143 31.823 -0.144 0.000 0.986 107 V HN 0.765 nan 8.190 nan 0.000 0.467 108 T N 3.865 118.365 114.554 -0.090 0.000 2.856 108 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 108 T C -0.466 174.208 174.700 -0.043 0.000 1.008 108 T CA -0.450 61.595 62.100 -0.091 0.000 0.997 108 T CB 2.006 70.746 68.868 -0.214 0.000 0.992 108 T HN 0.302 nan 8.240 nan 0.000 0.454 109 V N 4.343 124.258 119.914 0.002 0.000 2.348 109 V HA 0.200 4.320 4.120 -0.000 0.000 0.270 109 V C -0.265 175.886 176.094 0.096 0.000 1.037 109 V CA -0.867 61.454 62.300 0.035 0.000 0.872 109 V CB 0.681 32.528 31.823 0.039 0.000 1.002 109 V HN 0.653 nan 8.190 nan 0.000 0.464 110 L N 5.799 127.109 121.223 0.143 0.000 2.745 110 L HA 0.081 4.421 4.340 -0.000 0.000 0.273 110 L C 1.499 178.506 176.870 0.228 0.000 1.156 110 L CA 0.905 55.942 54.840 0.328 0.000 0.982 110 L CB -0.366 41.867 42.059 0.290 0.000 1.295 110 L HN 0.732 nan 8.230 nan 0.000 0.483 111 G N 3.578 112.556 108.800 0.296 0.000 3.126 111 G HA2 0.175 4.135 3.960 -0.000 0.000 0.224 111 G HA3 0.175 4.135 3.960 -0.000 0.000 0.224 111 G C 0.431 175.373 174.900 0.070 0.000 1.142 111 G CA 0.243 45.443 45.100 0.167 0.000 0.759 111 G HN 0.659 nan 8.290 nan 0.000 0.550 112 Q N -0.914 118.842 119.800 -0.074 0.000 2.869 112 Q HA 0.369 4.709 4.340 -0.000 0.000 0.322 112 Q C -3.290 172.300 176.000 -0.684 0.000 0.832 112 Q CA -1.474 54.151 55.803 -0.296 0.000 0.791 112 Q CB 0.875 29.456 28.738 -0.263 0.000 1.412 112 Q HN -0.112 nan 8.270 nan 0.000 0.483 113 P HA 0.120 nan 4.420 nan 0.000 0.271 113 P C -1.137 175.798 177.300 -0.608 0.000 1.218 113 P CA -0.017 62.824 63.100 -0.432 0.000 0.780 113 P CB 0.491 32.075 31.700 -0.194 0.000 0.901 114 K N 1.816 122.102 120.400 -0.189 0.000 2.368 114 K HA 0.524 4.844 4.320 -0.000 0.000 0.282 114 K C -0.315 176.383 176.600 0.164 0.000 1.035 114 K CA -0.059 56.334 56.287 0.177 0.000 0.973 114 K CB 0.685 33.307 32.500 0.204 0.000 0.957 114 K HN 0.437 nan 8.250 nan 0.000 0.474 115 A N 4.264 127.266 122.820 0.303 0.000 2.414 115 A HA 0.275 4.595 4.320 -0.000 0.000 0.286 115 A C -0.476 177.292 177.584 0.307 0.000 1.073 115 A CA -1.014 51.174 52.037 0.251 0.000 0.727 115 A CB 0.643 19.769 19.000 0.211 0.000 1.215 115 A HN 0.767 nan 8.150 nan 0.000 0.430 116 N N 2.785 121.627 118.700 0.237 0.000 2.399 116 N HA 0.340 5.080 4.740 -0.000 0.000 0.250 116 N C -2.507 173.068 175.510 0.109 0.000 1.272 116 N CA -0.892 52.278 53.050 0.199 0.000 0.928 116 N CB 0.405 39.000 38.487 0.181 0.000 1.158 116 N HN 0.372 nan 8.380 nan 0.000 0.463 117 P HA 0.089 nan 4.420 nan 0.000 0.272 117 P C -0.528 176.742 177.300 -0.050 0.000 1.254 117 P CA 0.019 63.125 63.100 0.009 0.000 0.795 117 P CB 0.333 32.089 31.700 0.092 0.000 1.022 118 T N -0.038 114.440 114.554 -0.126 0.000 2.833 118 T HA 0.416 4.766 4.350 -0.000 0.000 0.297 118 T C -0.531 174.106 174.700 -0.105 0.000 1.015 118 T CA -0.530 61.516 62.100 -0.090 0.000 0.963 118 T CB 0.515 69.335 68.868 -0.079 0.000 0.955 118 T HN 0.355 nan 8.240 nan 0.000 0.449 119 V N 2.706 122.568 119.914 -0.086 0.000 2.472 119 V HA 0.885 5.005 4.120 -0.000 0.000 0.290 119 V C -0.519 175.500 176.094 -0.126 0.000 1.037 119 V CA -0.081 62.159 62.300 -0.099 0.000 0.908 119 V CB 1.647 33.413 31.823 -0.095 0.000 0.985 119 V HN 0.794 nan 8.190 nan 0.000 0.454 120 T N 7.558 122.016 114.554 -0.160 0.000 2.937 120 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 120 T C -1.131 173.314 174.700 -0.425 0.000 0.991 120 T CA -0.228 61.689 62.100 -0.306 0.000 0.990 120 T CB 1.167 69.844 68.868 -0.320 0.000 0.991 120 T HN 0.779 nan 8.240 nan 0.000 0.440 121 L N 4.213 125.172 121.223 -0.439 0.000 2.329 121 L HA 0.800 5.140 4.340 -0.000 0.000 0.279 121 L C -1.686 174.940 176.870 -0.407 0.000 1.014 121 L CA -0.876 53.805 54.840 -0.266 0.000 0.814 121 L CB 0.821 42.843 42.059 -0.063 0.000 1.257 121 L HN 0.544 nan 8.230 nan 0.000 0.424 122 F N 4.922 124.910 119.950 0.062 0.000 2.518 122 F HA 0.663 5.190 4.527 -0.000 0.000 0.323 122 F C -2.091 173.694 175.800 -0.026 0.000 1.129 122 F CA -2.139 55.873 58.000 0.022 0.000 0.920 122 F CB 0.984 39.981 39.000 -0.005 0.000 1.160 122 F HN 0.366 nan 8.300 nan 0.000 0.440 123 P HA 0.280 nan 4.420 nan 0.000 0.302 123 P C -2.693 174.467 177.300 -0.234 0.000 1.301 123 P CA -1.400 61.604 63.100 -0.161 0.000 0.745 123 P CB -0.176 31.509 31.700 -0.025 0.000 1.331 124 P HA 0.157 nan 4.420 nan 0.000 0.293 124 P C -0.313 176.885 177.300 -0.170 0.000 1.300 124 P CA -0.310 62.572 63.100 -0.363 0.000 0.792 124 P CB 0.260 31.628 31.700 -0.552 0.000 0.925 125 S N 1.696 117.331 115.700 -0.109 0.000 2.566 125 S HA -0.014 4.456 4.470 -0.000 0.000 0.280 125 S C 1.471 176.051 174.600 -0.034 0.000 1.343 125 S CA 0.312 58.482 58.200 -0.050 0.000 1.036 125 S CB -0.206 62.958 63.200 -0.060 0.000 0.866 125 S HN 0.488 nan 8.310 nan 0.000 0.526 126 S N 1.192 116.893 115.700 0.001 0.000 2.370 126 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 126 S C 1.630 176.227 174.600 -0.005 0.000 1.033 126 S CA 1.011 59.220 58.200 0.015 0.000 1.011 126 S CB -0.788 62.428 63.200 0.026 0.000 0.852 126 S HN 0.771 nan 8.310 nan 0.000 0.457 127 E N 1.430 121.619 120.200 -0.017 0.000 2.035 127 E HA -0.219 4.131 4.350 -0.000 0.000 0.204 127 E C 2.216 178.794 176.600 -0.036 0.000 1.025 127 E CA 1.506 57.890 56.400 -0.026 0.000 0.835 127 E CB -0.482 29.195 29.700 -0.037 0.000 0.764 127 E HN 0.596 nan 8.360 nan 0.000 0.457 128 E N 0.055 120.220 120.200 -0.059 0.000 2.097 128 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 128 E C 2.133 178.698 176.600 -0.058 0.000 1.000 128 E CA 0.629 56.982 56.400 -0.079 0.000 0.804 128 E CB -0.070 29.559 29.700 -0.118 0.000 0.740 128 E HN 0.112 nan 8.360 nan 0.000 0.454 129 L N 1.204 122.401 121.223 -0.044 0.000 2.079 129 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 129 L C 2.370 179.245 176.870 0.008 0.000 1.081 129 L CA 1.587 56.424 54.840 -0.004 0.000 0.752 129 L CB -1.168 40.913 42.059 0.036 0.000 0.896 129 L HN 0.212 nan 8.230 nan 0.000 0.433 130 Q N -0.718 119.082 119.800 0.000 0.000 2.016 130 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 130 Q C 1.857 177.854 176.000 -0.005 0.000 0.978 130 Q CA 1.375 57.180 55.803 0.003 0.000 0.833 130 Q CB -0.292 28.447 28.738 0.001 0.000 0.895 130 Q HN 0.489 nan 8.270 nan 0.000 0.427 131 A N 1.706 124.516 122.820 -0.018 0.000 2.208 131 A HA -0.129 4.191 4.320 -0.000 0.000 0.202 131 A C 0.320 177.893 177.584 -0.019 0.000 1.327 131 A CA 0.638 52.662 52.037 -0.022 0.000 0.930 131 A CB -1.067 17.912 19.000 -0.034 0.000 0.757 131 A HN 0.576 nan 8.150 nan 0.000 0.507 132 N N -1.416 117.279 118.700 -0.008 0.000 2.710 132 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 132 N C -0.406 175.094 175.510 -0.016 0.000 1.059 132 N CA 1.601 54.651 53.050 -0.002 0.000 0.720 132 N CB -0.948 37.541 38.487 0.003 0.000 0.983 132 N HN 0.719 nan 8.380 nan 0.000 0.544 133 K N -0.451 119.929 120.400 -0.035 0.000 2.350 133 K HA 0.860 5.180 4.320 -0.000 0.000 0.241 133 K C -1.067 175.475 176.600 -0.096 0.000 0.994 133 K CA -0.479 55.768 56.287 -0.066 0.000 0.839 133 K CB 2.028 34.478 32.500 -0.083 0.000 1.244 133 K HN 0.136 nan 8.250 nan 0.000 0.443 134 A N 1.361 124.095 122.820 -0.143 0.000 2.495 134 A HA 0.365 4.685 4.320 -0.000 0.000 0.297 134 A C -1.205 176.200 177.584 -0.299 0.000 1.036 134 A CA -0.619 51.274 52.037 -0.239 0.000 0.982 134 A CB 0.980 19.883 19.000 -0.161 0.000 1.476 134 A HN 0.468 nan 8.150 nan 0.000 0.393 135 T N 2.390 116.727 114.554 -0.361 0.000 2.893 135 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 135 T C -0.515 173.953 174.700 -0.388 0.000 1.027 135 T CA -0.397 61.495 62.100 -0.348 0.000 0.988 135 T CB 1.447 70.148 68.868 -0.279 0.000 1.043 135 T HN 0.511 nan 8.240 nan 0.000 0.461 136 L N 2.465 123.473 121.223 -0.357 0.000 2.334 136 L HA 0.776 5.116 4.340 -0.000 0.000 0.275 136 L C -0.832 176.084 176.870 0.076 0.000 1.036 136 L CA -0.718 54.012 54.840 -0.183 0.000 0.807 136 L CB 1.603 43.519 42.059 -0.239 0.000 1.231 136 L HN 0.384 nan 8.230 nan 0.000 0.438 137 V N 1.448 121.528 119.914 0.275 0.000 2.577 137 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 137 V C -0.893 175.526 176.094 0.540 0.000 1.042 137 V CA -0.710 61.828 62.300 0.396 0.000 0.872 137 V CB 1.782 33.720 31.823 0.191 0.000 0.998 137 V HN 0.828 nan 8.190 nan 0.000 0.423 138 c N 6.972 125.849 118.600 0.461 0.000 2.294 138 c HA 0.713 5.283 4.570 -0.000 0.000 0.319 138 c C -0.299 173.909 174.090 0.196 0.000 1.164 138 c CA -0.545 55.911 56.329 0.212 0.000 1.497 138 c CB -0.261 42.187 42.510 -0.103 0.000 2.061 138 c HN 0.863 nan 8.230 nan 0.000 0.438 139 L N 7.369 128.727 121.223 0.225 0.000 2.292 139 L HA 0.738 5.078 4.340 -0.000 0.000 0.284 139 L C -0.374 176.507 176.870 0.019 0.000 1.065 139 L CA 0.128 55.075 54.840 0.178 0.000 0.806 139 L CB 1.109 43.366 42.059 0.330 0.000 1.175 139 L HN 0.700 nan 8.230 nan 0.000 0.431 140 I N 4.997 125.547 120.570 -0.033 0.000 2.439 140 I HA 0.746 4.916 4.170 -0.000 0.000 0.283 140 I C -0.870 175.026 176.117 -0.369 0.000 1.023 140 I CA 0.245 61.456 61.300 -0.148 0.000 1.100 140 I CB 1.470 39.434 38.000 -0.059 0.000 1.238 140 I HN 0.702 nan 8.210 nan 0.000 0.445 141 S N 3.865 119.302 115.700 -0.439 0.000 2.607 141 S HA 0.723 5.193 4.470 -0.000 0.000 0.273 141 S C -1.051 173.254 174.600 -0.493 0.000 1.148 141 S CA -0.605 57.259 58.200 -0.561 0.000 0.833 141 S CB 1.779 64.835 63.200 -0.240 0.000 1.130 141 S HN 0.700 nan 8.310 nan 0.000 0.470 142 D N 0.721 120.872 120.400 -0.416 0.000 3.092 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.253 142 D C -0.699 175.629 176.300 0.048 0.000 1.063 142 D CA 1.463 55.395 54.000 -0.114 0.000 0.886 142 D CB -1.630 39.124 40.800 -0.076 0.000 1.021 142 D HN 0.711 nan 8.370 nan 0.000 0.425 143 F N -2.353 117.647 119.950 0.083 0.000 2.654 143 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 143 F C 0.383 176.356 175.800 0.288 0.000 1.108 143 F CA -1.517 56.529 58.000 0.077 0.000 0.957 143 F CB 1.287 40.179 39.000 -0.181 0.000 1.309 143 F HN -0.005 nan 8.300 nan 0.000 0.446 144 Y N 2.199 122.694 120.300 0.324 0.000 2.954 144 Y HA 0.142 4.692 4.550 -0.000 0.000 0.518 144 Y C -1.577 174.425 175.900 0.171 0.000 1.438 144 Y CA -0.755 57.501 58.100 0.259 0.000 2.214 144 Y CB -0.156 38.427 38.460 0.204 0.000 1.794 144 Y HN 0.303 nan 8.280 nan 0.000 0.678 145 P HA -0.102 nan 4.420 nan 0.000 0.257 145 P C -0.667 176.315 177.300 -0.531 0.000 1.153 145 P CA 0.831 63.524 63.100 -0.678 0.000 0.762 145 P CB -0.192 31.104 31.700 -0.674 0.000 0.743 146 G N 2.834 111.107 108.800 -0.878 0.000 2.894 146 G HA2 0.335 4.295 3.960 -0.000 0.000 0.265 146 G HA3 0.335 4.295 3.960 -0.000 0.000 0.265 146 G C 0.142 174.600 174.900 -0.737 0.000 0.735 146 G CA 0.150 44.485 45.100 -1.275 0.000 2.064 146 G HN 0.772 nan 8.290 nan 0.000 0.590 147 A N 0.342 122.820 122.820 -0.569 0.000 2.427 147 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 147 A C -0.569 176.906 177.584 -0.182 0.000 1.036 147 A CA -0.449 51.409 52.037 -0.298 0.000 0.701 147 A CB 1.894 20.753 19.000 -0.235 0.000 1.250 147 A HN 1.363 nan 8.150 nan 0.000 0.412 148 V N -0.857 119.011 119.914 -0.076 0.000 3.178 148 V HA 0.919 5.039 4.120 -0.000 0.000 0.302 148 V C -0.311 175.810 176.094 0.044 0.000 1.262 148 V CA -0.476 61.847 62.300 0.039 0.000 1.030 148 V CB 1.423 33.319 31.823 0.122 0.000 1.074 148 V HN 1.218 nan 8.190 nan 0.000 0.438 149 T N -0.136 114.448 114.554 0.050 0.000 2.859 149 T HA 0.836 5.186 4.350 -0.000 0.000 0.281 149 T C -0.476 174.240 174.700 0.025 0.000 1.005 149 T CA -0.756 61.365 62.100 0.035 0.000 1.025 149 T CB 1.627 70.512 68.868 0.029 0.000 0.977 149 T HN 1.002 nan 8.240 nan 0.000 0.458 150 V N 1.239 121.166 119.914 0.020 0.000 2.495 150 V HA 0.853 4.973 4.120 -0.000 0.000 0.298 150 V C 0.036 176.123 176.094 -0.012 0.000 1.031 150 V CA -0.941 61.346 62.300 -0.022 0.000 0.871 150 V CB 1.080 32.896 31.823 -0.011 0.000 0.988 150 V HN 1.335 nan 8.190 nan 0.000 0.432 151 A N 3.716 126.486 122.820 -0.083 0.000 2.475 151 A HA 0.899 5.219 4.320 -0.000 0.000 0.301 151 A C -1.909 175.615 177.584 -0.100 0.000 1.059 151 A CA -0.554 51.478 52.037 -0.009 0.000 0.710 151 A CB 1.337 20.347 19.000 0.017 0.000 1.288 151 A HN 0.783 nan 8.150 nan 0.000 0.408 152 W N 1.379 122.716 121.300 0.062 0.000 2.736 152 W HA 0.632 5.292 4.660 -0.000 0.000 0.335 152 W C -0.230 176.341 176.519 0.087 0.000 1.059 152 W CA -0.271 57.129 57.345 0.091 0.000 1.226 152 W CB 2.202 31.727 29.460 0.108 0.000 1.416 152 W HN 0.530 nan 8.180 nan 0.000 0.505 153 K N 2.144 122.767 120.400 0.370 0.000 2.422 153 K HA 0.819 5.139 4.320 -0.000 0.000 0.251 153 K C -1.121 175.585 176.600 0.178 0.000 0.933 153 K CA -1.154 55.258 56.287 0.208 0.000 0.798 153 K CB 2.299 34.868 32.500 0.114 0.000 1.238 153 K HN 0.455 nan 8.250 nan 0.000 0.428 154 A N 2.330 125.163 122.820 0.022 0.000 2.267 154 A HA 0.365 4.685 4.320 -0.000 0.000 0.315 154 A C -0.321 177.183 177.584 -0.134 0.000 1.297 154 A CA -0.341 51.507 52.037 -0.316 0.000 0.865 154 A CB 0.034 18.766 19.000 -0.446 0.000 1.165 154 A HN 0.852 nan 8.150 nan 0.000 0.513 155 D N 1.901 122.207 120.400 -0.157 0.000 2.811 155 D HA -0.233 4.407 4.640 -0.000 0.000 0.231 155 D C 1.199 177.490 176.300 -0.014 0.000 1.157 155 D CA 2.641 56.606 54.000 -0.058 0.000 0.716 155 D CB -1.196 39.587 40.800 -0.028 0.000 1.077 155 D HN 1.842 nan 8.370 nan 0.000 0.428 156 G N -1.484 107.318 108.800 0.003 0.000 2.234 156 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.235 156 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.235 156 G C 0.361 175.279 174.900 0.031 0.000 0.997 156 G CA 0.575 45.687 45.100 0.020 0.000 0.623 156 G HN 1.040 nan 8.290 nan 0.000 0.514 157 S N 1.764 117.484 115.700 0.033 0.000 2.578 157 S HA 0.738 5.208 4.470 -0.000 0.000 0.283 157 S C -2.253 172.386 174.600 0.066 0.000 1.195 157 S CA -1.400 56.827 58.200 0.045 0.000 1.050 157 S CB 2.484 65.710 63.200 0.042 0.000 1.012 157 S HN 0.312 nan 8.310 nan 0.000 0.511 158 P HA 0.306 nan 4.420 nan 0.000 0.269 158 P C -0.867 176.495 177.300 0.103 0.000 1.215 158 P CA -0.473 62.685 63.100 0.096 0.000 0.780 158 P CB 0.403 32.149 31.700 0.078 0.000 0.898 159 V N -0.048 119.949 119.914 0.137 0.000 2.668 159 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 159 V C 0.426 176.588 176.094 0.114 0.000 1.071 159 V CA -0.711 61.660 62.300 0.117 0.000 0.894 159 V CB 1.578 33.488 31.823 0.145 0.000 1.008 159 V HN 0.720 nan 8.190 nan 0.000 0.425 160 K N 2.409 122.849 120.400 0.067 0.000 2.582 160 K HA 0.603 4.923 4.320 -0.000 0.000 0.204 160 K C 0.956 177.567 176.600 0.018 0.000 1.221 160 K CA 0.478 56.799 56.287 0.057 0.000 1.048 160 K CB 1.199 33.731 32.500 0.054 0.000 1.011 160 K HN 0.664 nan 8.250 nan 0.000 0.597 161 A N 1.071 123.895 122.820 0.007 0.000 2.030 161 A HA 0.287 4.607 4.320 -0.000 0.000 0.215 161 A C 1.538 179.102 177.584 -0.034 0.000 1.164 161 A CA 0.893 52.926 52.037 -0.006 0.000 0.697 161 A CB -0.027 18.978 19.000 0.008 0.000 0.827 161 A HN 0.368 nan 8.150 nan 0.000 0.457 162 G N -0.237 108.519 108.800 -0.073 0.000 4.828 162 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 162 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 162 G C -0.761 174.042 174.900 -0.162 0.000 1.288 162 G CA 0.373 45.415 45.100 -0.097 0.000 0.987 162 G HN 0.655 nan 8.290 nan 0.000 0.587 163 V N -0.497 119.319 119.914 -0.164 0.000 2.604 163 V HA 0.803 4.923 4.120 -0.000 0.000 0.305 163 V C -1.597 174.338 176.094 -0.265 0.000 1.043 163 V CA -0.813 61.351 62.300 -0.227 0.000 0.888 163 V CB 2.198 33.964 31.823 -0.095 0.000 0.995 163 V HN 0.177 nan 8.190 nan 0.000 0.429 164 E N 3.770 123.651 120.200 -0.531 0.000 2.246 164 E HA 0.481 4.831 4.350 -0.000 0.000 0.266 164 E C -0.988 175.400 176.600 -0.354 0.000 0.880 164 E CA -0.432 55.642 56.400 -0.544 0.000 0.762 164 E CB 2.222 31.435 29.700 -0.810 0.000 1.180 164 E HN 0.766 nan 8.360 nan 0.000 0.416 165 T N 1.414 115.898 114.554 -0.116 0.000 2.823 165 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 165 T C -0.029 174.678 174.700 0.013 0.000 0.998 165 T CA -0.412 61.689 62.100 0.002 0.000 0.994 165 T CB 1.438 70.339 68.868 0.056 0.000 0.960 165 T HN 0.124 nan 8.240 nan 0.000 0.448 166 T N 4.379 118.968 114.554 0.058 0.000 2.747 166 T HA 0.245 4.595 4.350 -0.000 0.000 0.301 166 T C 0.441 175.193 174.700 0.086 0.000 0.952 166 T CA -0.797 61.347 62.100 0.074 0.000 0.983 166 T CB -0.073 68.857 68.868 0.102 0.000 0.930 166 T HN 0.534 nan 8.240 nan 0.000 0.494 167 K N 4.384 124.826 120.400 0.070 0.000 2.508 167 K HA 0.131 4.451 4.320 -0.000 0.000 0.273 167 K C -2.612 174.058 176.600 0.118 0.000 0.964 167 K CA -1.066 55.265 56.287 0.074 0.000 0.948 167 K CB -0.470 32.059 32.500 0.048 0.000 0.917 167 K HN 0.232 nan 8.250 nan 0.000 0.512 168 P HA 0.113 nan 4.420 nan 0.000 0.274 168 P C -1.103 176.387 177.300 0.317 0.000 1.237 168 P CA -0.582 62.674 63.100 0.260 0.000 0.793 168 P CB 1.201 33.071 31.700 0.283 0.000 0.977 169 S N 0.347 116.282 115.700 0.393 0.000 2.542 169 S HA 0.384 4.854 4.470 -0.000 0.000 0.293 169 S C -0.538 174.190 174.600 0.213 0.000 1.089 169 S CA -1.080 57.317 58.200 0.327 0.000 0.961 169 S CB 1.349 64.642 63.200 0.154 0.000 1.062 169 S HN 0.242 nan 8.310 nan 0.000 0.483 170 K N 1.570 121.920 120.400 -0.083 0.000 2.436 170 K HA 0.134 4.454 4.320 -0.000 0.000 0.275 170 K C 0.290 176.790 176.600 -0.166 0.000 0.999 170 K CA 0.156 56.156 56.287 -0.478 0.000 0.980 170 K CB 0.399 32.672 32.500 -0.378 0.000 0.919 170 K HN 0.564 nan 8.250 nan 0.000 0.484 171 Q N -0.214 119.492 119.800 -0.157 0.000 2.386 171 Q HA 0.101 4.441 4.340 -0.000 0.000 0.172 171 Q C 0.855 176.814 176.000 -0.069 0.000 1.009 171 Q CA -0.347 55.415 55.803 -0.068 0.000 1.039 171 Q CB 0.665 29.374 28.738 -0.048 0.000 1.544 171 Q HN 0.686 nan 8.270 nan 0.000 0.515 172 S N -0.895 114.779 115.700 -0.043 0.000 2.614 172 S HA 0.074 4.544 4.470 -0.000 0.000 0.230 172 S C 0.007 174.589 174.600 -0.031 0.000 0.952 172 S CA 0.263 58.443 58.200 -0.034 0.000 0.949 172 S CB -0.729 62.457 63.200 -0.022 0.000 0.786 172 S HN 0.671 nan 8.310 nan 0.000 0.478 173 N N -0.079 118.599 118.700 -0.037 0.000 2.307 173 N HA 0.264 5.004 4.740 -0.000 0.000 0.248 173 N C -0.003 175.491 175.510 -0.028 0.000 1.322 173 N CA -0.430 52.605 53.050 -0.026 0.000 0.861 173 N CB 0.077 38.553 38.487 -0.017 0.000 1.303 173 N HN 0.034 nan 8.380 nan 0.000 0.498 174 N N -0.654 118.013 118.700 -0.056 0.000 2.955 174 N HA -0.189 4.551 4.740 -0.000 0.000 0.230 174 N C -0.827 174.639 175.510 -0.072 0.000 0.891 174 N CA 1.221 54.228 53.050 -0.071 0.000 1.002 174 N CB -0.842 37.642 38.487 -0.005 0.000 1.063 174 N HN 0.592 nan 8.380 nan 0.000 0.601 175 K N -0.237 120.155 120.400 -0.013 0.000 2.098 175 K HA 0.436 4.756 4.320 -0.000 0.000 0.244 175 K C -0.055 176.574 176.600 0.048 0.000 1.014 175 K CA -0.299 56.081 56.287 0.156 0.000 0.917 175 K CB 0.560 33.165 32.500 0.175 0.000 1.072 175 K HN -0.036 nan 8.250 nan 0.000 0.477 176 Y N -0.631 119.936 120.300 0.444 0.000 2.618 176 Y HA 0.643 5.192 4.550 -0.000 0.000 0.326 176 Y C -0.069 175.918 175.900 0.145 0.000 1.168 176 Y CA -0.861 57.502 58.100 0.438 0.000 1.269 176 Y CB 1.718 40.567 38.460 0.648 0.000 1.388 176 Y HN 0.664 nan 8.280 nan 0.000 0.528 177 A N -0.145 122.858 122.820 0.305 0.000 2.605 177 A HA 0.872 5.192 4.320 -0.000 0.000 0.294 177 A C -1.751 175.915 177.584 0.135 0.000 1.062 177 A CA -0.136 51.815 52.037 -0.144 0.000 0.682 177 A CB 0.839 19.684 19.000 -0.258 0.000 1.278 177 A HN 1.111 nan 8.150 nan 0.000 0.410 178 A N 0.248 123.118 122.820 0.083 0.000 2.532 178 A HA 1.023 5.343 4.320 -0.000 0.000 0.290 178 A C -0.184 177.453 177.584 0.088 0.000 1.143 178 A CA 0.055 52.175 52.037 0.139 0.000 0.728 178 A CB 1.401 20.530 19.000 0.216 0.000 1.317 178 A HN 2.513 nan 8.150 nan 0.000 0.414 179 S N -0.436 115.333 115.700 0.115 0.000 2.556 179 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 179 S C -0.491 174.212 174.600 0.172 0.000 1.135 179 S CA 0.143 58.427 58.200 0.140 0.000 0.858 179 S CB 1.386 64.681 63.200 0.158 0.000 1.114 179 S HN 1.988 nan 8.310 nan 0.000 0.468 180 S N 0.733 116.570 115.700 0.228 0.000 2.677 180 S HA 0.924 5.394 4.470 -0.000 0.000 0.304 180 S C -1.265 173.632 174.600 0.494 0.000 1.108 180 S CA -0.797 57.576 58.200 0.288 0.000 0.944 180 S CB 1.250 64.644 63.200 0.325 0.000 1.127 180 S HN 1.909 nan 8.310 nan 0.000 0.511 181 Y N -0.700 119.789 120.300 0.315 0.000 2.552 181 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 181 Y C -2.194 173.594 175.900 -0.188 0.000 1.094 181 Y CA -1.709 56.461 58.100 0.116 0.000 1.028 181 Y CB 0.828 39.314 38.460 0.043 0.000 1.321 181 Y HN 0.868 nan 8.280 nan 0.000 0.456 182 L N 4.689 125.772 121.223 -0.233 0.000 2.356 182 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 182 L C -0.738 175.962 176.870 -0.284 0.000 0.996 182 L CA -0.619 53.893 54.840 -0.547 0.000 0.822 182 L CB 1.931 43.167 42.059 -1.372 0.000 1.256 182 L HN 0.993 nan 8.230 nan 0.000 0.413 183 S N 5.500 121.117 115.700 -0.138 0.000 2.437 183 S HA 0.751 5.221 4.470 -0.000 0.000 0.305 183 S C -0.681 173.832 174.600 -0.145 0.000 1.109 183 S CA -0.820 57.301 58.200 -0.133 0.000 1.099 183 S CB 1.630 64.806 63.200 -0.039 0.000 1.004 183 S HN 0.398 nan 8.310 nan 0.000 0.475 184 L N 1.951 123.079 121.223 -0.159 0.000 2.183 184 L HA 0.711 5.051 4.340 -0.000 0.000 0.253 184 L C 0.800 177.648 176.870 -0.037 0.000 1.048 184 L CA -0.675 54.114 54.840 -0.085 0.000 0.890 184 L CB 0.755 42.771 42.059 -0.072 0.000 1.476 184 L HN 0.946 nan 8.230 nan 0.000 0.455 185 T N -2.447 112.123 114.554 0.027 0.000 2.934 185 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 185 T C -2.086 172.684 174.700 0.116 0.000 1.005 185 T CA -1.691 60.437 62.100 0.048 0.000 1.041 185 T CB 2.031 70.932 68.868 0.056 0.000 1.042 185 T HN 0.307 nan 8.240 nan 0.000 0.505 186 P HA -0.119 nan 4.420 nan 0.000 0.214 186 P C 1.628 179.065 177.300 0.229 0.000 1.163 186 P CA 1.048 64.271 63.100 0.205 0.000 0.889 186 P CB 0.086 31.867 31.700 0.135 0.000 0.790 187 E N 0.132 120.419 120.200 0.145 0.000 2.072 187 E HA -0.296 4.054 4.350 -0.000 0.000 0.218 187 E C 2.075 178.778 176.600 0.173 0.000 1.051 187 E CA 1.598 58.071 56.400 0.122 0.000 0.880 187 E CB -1.018 28.735 29.700 0.088 0.000 0.783 187 E HN 0.442 nan 8.360 nan 0.000 0.473 188 Q N -0.643 119.280 119.800 0.206 0.000 2.248 188 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 188 Q C 1.993 178.269 176.000 0.460 0.000 0.984 188 Q CA 1.248 57.230 55.803 0.299 0.000 0.875 188 Q CB -0.250 28.628 28.738 0.234 0.000 0.910 188 Q HN 0.555 nan 8.270 nan 0.000 0.433 189 W N 2.166 123.574 121.300 0.179 0.000 2.443 189 W HA -0.102 4.558 4.660 -0.000 0.000 0.296 189 W C 1.248 177.927 176.519 0.267 0.000 1.202 189 W CA 0.983 58.454 57.345 0.212 0.000 1.312 189 W CB 0.105 29.584 29.460 0.031 0.000 1.120 189 W HN -0.012 nan 8.180 nan 0.000 0.536 190 K N 0.922 121.347 120.400 0.042 0.000 2.365 190 K HA -0.101 4.219 4.320 -0.000 0.000 0.199 190 K C 2.100 178.652 176.600 -0.079 0.000 1.045 190 K CA 1.421 57.635 56.287 -0.121 0.000 0.962 190 K CB -0.482 31.992 32.500 -0.042 0.000 0.759 190 K HN 0.130 nan 8.250 nan 0.000 0.469 191 S N 1.078 116.795 115.700 0.028 0.000 2.317 191 S HA -0.112 4.358 4.470 -0.000 0.000 0.212 191 S C 0.800 175.255 174.600 -0.241 0.000 1.030 191 S CA 0.043 58.181 58.200 -0.103 0.000 0.970 191 S CB -0.640 62.490 63.200 -0.117 0.000 0.928 191 S HN 0.401 nan 8.310 nan 0.000 0.451 192 H N 0.698 119.730 119.070 -0.062 0.000 2.889 192 H HA 0.314 4.870 4.556 -0.000 0.000 0.383 192 H C 1.519 176.728 175.328 -0.199 0.000 1.433 192 H CA 0.684 56.626 56.048 -0.175 0.000 1.461 192 H CB 0.223 29.745 29.762 -0.400 0.000 1.475 192 H HN 0.261 nan 8.280 nan 0.000 0.611 193 R N -0.491 119.950 120.500 -0.098 0.000 2.175 193 R HA 0.191 4.531 4.340 -0.000 0.000 0.202 193 R C -0.300 175.944 176.300 -0.094 0.000 1.018 193 R CA 0.795 56.833 56.100 -0.103 0.000 1.029 193 R CB 0.647 30.901 30.300 -0.078 0.000 0.959 193 R HN 0.724 nan 8.270 nan 0.000 0.480 194 S N -1.861 113.776 115.700 -0.104 0.000 2.565 194 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 194 S C -1.518 173.064 174.600 -0.029 0.000 1.144 194 S CA -1.081 57.115 58.200 -0.006 0.000 0.849 194 S CB 0.888 64.097 63.200 0.016 0.000 1.103 194 S HN 0.026 nan 8.310 nan 0.000 0.455 195 Y N 0.295 120.735 120.300 0.233 0.000 2.485 195 Y HA 0.780 5.330 4.550 -0.000 0.000 0.345 195 Y C 0.347 176.422 175.900 0.292 0.000 0.998 195 Y CA -0.547 57.745 58.100 0.320 0.000 1.059 195 Y CB 2.706 41.431 38.460 0.442 0.000 1.234 195 Y HN 0.815 nan 8.280 nan 0.000 0.461 196 S N 1.205 117.172 115.700 0.444 0.000 2.557 196 S HA 0.411 4.881 4.470 -0.000 0.000 0.291 196 S C -1.531 173.061 174.600 -0.014 0.000 1.116 196 S CA -0.650 57.664 58.200 0.190 0.000 0.992 196 S CB 1.331 64.588 63.200 0.095 0.000 1.028 196 S HN 0.746 nan 8.310 nan 0.000 0.484 197 c N 4.924 123.356 118.600 -0.279 0.000 2.271 197 c HA 0.613 5.183 4.570 -0.000 0.000 0.323 197 c C -0.082 173.799 174.090 -0.348 0.000 1.245 197 c CA -0.381 55.527 56.329 -0.702 0.000 1.548 197 c CB -0.389 41.562 42.510 -0.931 0.000 2.214 197 c HN 0.939 nan 8.230 nan 0.000 0.477 198 Q N 4.849 124.477 119.800 -0.286 0.000 2.256 198 Q HA 0.730 5.070 4.340 -0.000 0.000 0.257 198 Q C -1.529 174.394 176.000 -0.128 0.000 0.936 198 Q CA -0.431 55.287 55.803 -0.143 0.000 0.903 198 Q CB 1.640 30.333 28.738 -0.074 0.000 1.263 198 Q HN 0.680 nan 8.270 nan 0.000 0.440 199 V N 3.000 122.874 119.914 -0.067 0.000 2.604 199 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 199 V C -0.539 175.573 176.094 0.029 0.000 1.043 199 V CA -0.686 61.603 62.300 -0.018 0.000 0.888 199 V CB 2.075 33.895 31.823 -0.007 0.000 0.995 199 V HN 0.913 nan 8.190 nan 0.000 0.429 200 T N 2.933 117.520 114.554 0.056 0.000 2.829 200 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 200 T C -0.933 173.856 174.700 0.149 0.000 0.999 200 T CA -0.399 61.747 62.100 0.076 0.000 0.983 200 T CB 0.939 69.833 68.868 0.043 0.000 0.968 200 T HN 0.922 nan 8.240 nan 0.000 0.446 201 H N 1.563 120.636 119.070 0.004 0.000 3.093 201 H HA 0.408 4.964 4.556 -0.000 0.000 0.311 201 H C -1.158 174.157 175.328 -0.021 0.000 1.294 201 H CA -0.110 55.926 56.048 -0.019 0.000 1.628 201 H CB 0.107 29.870 29.762 0.002 0.000 1.874 201 H HN 0.558 nan 8.280 nan 0.000 0.574 202 E N 2.244 122.300 120.200 -0.239 0.000 7.586 202 E HA -0.123 4.227 4.350 -0.000 0.000 0.459 202 E C 1.318 177.871 176.600 -0.078 0.000 0.356 202 E CA 1.480 57.739 56.400 -0.236 0.000 0.644 202 E CB -0.681 28.753 29.700 -0.442 0.000 0.967 202 E HN 1.119 nan 8.360 nan 0.000 0.271 203 G N 1.863 110.636 108.800 -0.045 0.000 2.763 203 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.324 203 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.324 203 G C 0.365 175.275 174.900 0.016 0.000 0.991 203 G CA 1.575 46.669 45.100 -0.010 0.000 0.665 203 G HN 0.609 nan 8.290 nan 0.000 0.600 204 S N -1.440 114.285 115.700 0.040 0.000 2.541 204 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 204 S C -0.319 174.319 174.600 0.064 0.000 1.112 204 S CA -0.039 58.194 58.200 0.054 0.000 0.925 204 S CB 2.360 65.604 63.200 0.073 0.000 1.067 204 S HN 0.819 nan 8.310 nan 0.000 0.479 205 T N -0.744 113.836 114.554 0.042 0.000 3.008 205 T HA 0.549 4.899 4.350 -0.000 0.000 0.328 205 T C -0.391 174.320 174.700 0.017 0.000 1.020 205 T CA -0.610 61.510 62.100 0.033 0.000 1.043 205 T CB 0.175 69.056 68.868 0.023 0.000 1.010 205 T HN 0.291 nan 8.240 nan 0.000 0.466 206 V N 2.870 122.791 119.914 0.011 0.000 2.686 206 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 206 V C 0.469 176.545 176.094 -0.030 0.000 1.055 206 V CA -0.423 61.873 62.300 -0.008 0.000 1.050 206 V CB 1.070 32.885 31.823 -0.014 0.000 0.984 206 V HN 1.032 nan 8.190 nan 0.000 0.482 207 E N 3.465 123.646 120.200 -0.032 0.000 2.260 207 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 207 E C -1.338 175.238 176.600 -0.039 0.000 0.887 207 E CA -0.905 55.468 56.400 -0.044 0.000 0.777 207 E CB 1.339 31.025 29.700 -0.023 0.000 1.205 207 E HN 0.551 nan 8.360 nan 0.000 0.414 208 K N 2.168 122.534 120.400 -0.056 0.000 2.281 208 K HA 0.559 4.879 4.320 -0.000 0.000 0.242 208 K C -0.787 175.823 176.600 0.017 0.000 0.971 208 K CA -0.885 55.385 56.287 -0.028 0.000 0.834 208 K CB 1.695 34.167 32.500 -0.046 0.000 1.181 208 K HN 0.622 nan 8.250 nan 0.000 0.435 209 T N -1.736 112.846 114.554 0.048 0.000 2.841 209 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 209 T C 0.053 174.837 174.700 0.139 0.000 1.000 209 T CA -0.955 61.208 62.100 0.105 0.000 0.977 209 T CB 1.307 70.223 68.868 0.079 0.000 0.979 209 T HN 0.411 nan 8.240 nan 0.000 0.446 210 V N -0.692 119.366 119.914 0.241 0.000 2.864 210 V HA 1.041 5.161 4.120 -0.000 0.000 0.314 210 V C -0.397 175.886 176.094 0.315 0.000 1.073 210 V CA -1.136 61.351 62.300 0.311 0.000 0.956 210 V CB 1.170 33.252 31.823 0.432 0.000 1.023 210 V HN 1.385 nan 8.190 nan 0.000 0.435 211 A N 4.192 127.160 122.820 0.246 0.000 2.430 211 A HA 1.076 5.396 4.320 -0.000 0.000 0.300 211 A C -2.941 174.605 177.584 -0.064 0.000 1.124 211 A CA -1.812 50.254 52.037 0.048 0.000 0.766 211 A CB 1.632 20.651 19.000 0.032 0.000 1.328 211 A HN 0.811 nan 8.150 nan 0.000 0.424 212 P HA 0.701 nan 4.420 nan 0.000 0.278 212 P C -0.673 176.580 177.300 -0.078 0.000 1.258 212 P CA -0.169 62.656 63.100 -0.458 0.000 0.811 212 P CB 1.464 32.683 31.700 -0.800 0.000 1.063 213 T N 0.070 114.649 114.554 0.043 0.000 3.343 213 T HA 0.093 4.443 4.350 -0.000 0.000 0.383 213 T C 0.410 175.174 174.700 0.106 0.000 1.615 213 T CA -0.278 61.865 62.100 0.072 0.000 1.153 213 T CB 0.787 69.719 68.868 0.106 0.000 1.434 213 T HN 0.177 nan 8.240 nan 0.000 0.476 214 E N 0.799 121.043 120.200 0.072 0.000 2.077 214 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 214 E C 1.813 178.460 176.600 0.079 0.000 0.989 214 E CA 1.461 57.906 56.400 0.075 0.000 0.800 214 E CB -0.314 29.416 29.700 0.049 0.000 0.746 214 E HN 0.888 nan 8.360 nan 0.000 0.452 215 C N -0.251 119.090 119.300 0.069 0.000 4.265 215 C HA -0.249 4.211 4.460 -0.000 0.000 0.287 215 C C 0.199 175.219 174.990 0.051 0.000 1.451 215 C CA 0.545 59.601 59.018 0.064 0.000 1.966 215 C CB -2.057 25.733 27.740 0.083 0.000 1.302 215 C HN 0.362 nan 8.230 nan 0.000 0.794 216 S N 0.000 115.728 115.700 0.046 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.223 58.200 0.038 0.000 1.107 216 S CB 0.000 63.223 63.200 0.039 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517