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 3oox_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSAIDPVSFS LYAKDFTRFA QELGASFERY GFAVLSDYDL DQARIDAAVD DATA SEQUENCE SAKAFFALPV ETKKQYAGVK GGARGYIPFG VETAKGADHY DLKEFWHXGR DATA SEQUENCE DLPPGHRFRA HXADNVWPAE IPAFKHDVSW LYNSLDGXGG KVLEAIATYL DATA SEQUENCE KLERDFFKPT VQDGNSVLRL LHYPPIPKDA TXXRAGAHGD INTITLLLGA DATA SEQUENCE EEGGLEVLDR DGQWLPINPP PGCLVINIGD XLERLTNNVL PSTVHRVVNP DATA SEQUENCE PPERRGVPRY STPFFLHFAS DYEIKTLQNC VTAENPDRYP ESITADEFLQ DATA SEQUENCE QRLREIK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.678 174.700 -0.037 0.000 1.109 3 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 3 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 4 S N 0.699 116.372 115.700 -0.045 0.000 2.545 4 S HA 0.680 5.150 4.470 0.001 0.000 0.275 4 S C 1.674 176.219 174.600 -0.092 0.000 1.299 4 S CA 0.444 58.602 58.200 -0.070 0.000 1.048 4 S CB 0.757 63.918 63.200 -0.064 0.000 0.938 4 S HN 1.080 nan 8.310 nan 0.000 0.496 5 A N 5.007 127.741 122.820 -0.142 0.000 2.167 5 A HA 0.343 4.664 4.320 0.001 0.000 0.214 5 A C 0.561 177.982 177.584 -0.271 0.000 1.151 5 A CA 0.493 52.414 52.037 -0.194 0.000 0.735 5 A CB -0.249 18.599 19.000 -0.252 0.000 0.802 5 A HN 0.785 nan 8.150 nan 0.000 0.467 6 I N 0.990 121.415 120.570 -0.241 0.000 2.439 6 I HA 0.215 4.386 4.170 0.001 0.000 0.285 6 I C -1.434 174.620 176.117 -0.106 0.000 1.021 6 I CA -0.909 60.260 61.300 -0.218 0.000 1.091 6 I CB 1.806 39.645 38.000 -0.268 0.000 1.242 6 I HN -0.036 nan 8.210 nan 0.000 0.439 7 D N 8.119 128.482 120.400 -0.062 0.000 2.389 7 D HA 0.234 4.874 4.640 0.001 0.000 0.247 7 D C -2.198 174.081 176.300 -0.035 0.000 1.128 7 D CA -1.005 52.973 54.000 -0.036 0.000 0.884 7 D CB 0.806 41.595 40.800 -0.017 0.000 1.194 7 D HN 0.178 nan 8.370 nan 0.000 0.441 8 P HA 0.084 nan 4.420 nan 0.000 0.271 8 P C -0.541 176.764 177.300 0.009 0.000 1.218 8 P CA -0.369 62.728 63.100 -0.005 0.000 0.780 8 P CB 0.686 32.391 31.700 0.009 0.000 0.901 9 V N 1.835 121.764 119.914 0.026 0.000 2.384 9 V HA 0.253 4.374 4.120 0.001 0.000 0.287 9 V C 0.567 176.772 176.094 0.186 0.000 1.020 9 V CA -0.514 61.830 62.300 0.073 0.000 0.850 9 V CB 1.401 33.225 31.823 0.001 0.000 0.987 9 V HN 0.587 nan 8.190 nan 0.000 0.436 10 S N 3.568 119.379 115.700 0.184 0.000 2.510 10 S HA 0.165 4.636 4.470 0.001 0.000 0.279 10 S C 0.807 175.576 174.600 0.282 0.000 1.284 10 S CA -0.370 57.946 58.200 0.193 0.000 1.059 10 S CB 0.036 63.299 63.200 0.105 0.000 0.901 10 S HN 0.624 nan 8.310 nan 0.000 0.491 11 F N 4.925 124.958 119.950 0.139 0.000 2.373 11 F HA -0.080 4.448 4.527 0.002 0.000 0.300 11 F C 2.417 178.161 175.800 -0.092 0.000 1.080 11 F CA 1.715 59.718 58.000 0.006 0.000 1.417 11 F CB -0.579 38.446 39.000 0.042 0.000 1.070 11 F HN 0.758 nan 8.300 nan 0.000 0.546 12 S N 0.046 115.694 115.700 -0.086 0.000 2.419 12 S HA -0.213 4.258 4.470 0.001 0.000 0.235 12 S C 1.994 176.468 174.600 -0.210 0.000 1.019 12 S CA 1.413 59.526 58.200 -0.145 0.000 0.982 12 S CB -1.073 62.111 63.200 -0.026 0.000 0.789 12 S HN 0.523 nan 8.310 nan 0.000 0.490 13 L N -0.415 120.697 121.223 -0.185 0.000 2.291 13 L HA 0.028 4.368 4.340 0.001 0.000 0.214 13 L C 2.453 179.144 176.870 -0.299 0.000 1.120 13 L CA 1.173 55.935 54.840 -0.129 0.000 0.799 13 L CB -0.720 41.392 42.059 0.088 0.000 0.925 13 L HN 0.332 nan 8.230 nan 0.000 0.446 14 Y N 1.085 120.817 120.300 -0.947 0.000 2.128 14 Y HA -0.350 4.201 4.550 0.002 0.000 0.284 14 Y C 2.432 178.159 175.900 -0.289 0.000 1.154 14 Y CA 1.832 59.399 58.100 -0.888 0.000 1.149 14 Y CB -0.045 37.549 38.460 -1.443 0.000 0.976 14 Y HN 0.107 nan 8.280 nan 0.000 0.505 15 A N -0.247 122.422 122.820 -0.252 0.000 1.911 15 A HA -0.006 4.314 4.320 0.001 0.000 0.212 15 A C 2.129 179.646 177.584 -0.111 0.000 1.189 15 A CA 1.151 53.088 52.037 -0.166 0.000 0.639 15 A CB -0.322 18.629 19.000 -0.082 0.000 0.839 15 A HN 0.447 nan 8.150 nan 0.000 0.449 16 K N -1.211 119.131 120.400 -0.096 0.000 2.155 16 K HA -0.049 4.272 4.320 0.001 0.000 0.203 16 K C -0.290 176.300 176.600 -0.017 0.000 1.052 16 K CA 1.232 57.491 56.287 -0.047 0.000 0.948 16 K CB 0.203 32.681 32.500 -0.038 0.000 0.728 16 K HN 0.334 nan 8.250 nan 0.000 0.448 17 D N -0.931 119.468 120.400 -0.002 0.000 3.036 17 D HA 0.005 4.646 4.640 0.001 0.000 0.244 17 D C -0.228 176.126 176.300 0.089 0.000 1.337 17 D CA -0.353 53.673 54.000 0.043 0.000 0.829 17 D CB -0.307 40.515 40.800 0.036 0.000 1.478 17 D HN -0.102 nan 8.370 nan 0.000 0.570 18 F N 1.471 121.393 119.950 -0.046 0.000 2.171 18 F HA -0.134 4.394 4.527 0.000 0.000 0.300 18 F C 1.873 177.741 175.800 0.113 0.000 1.090 18 F CA 1.689 59.686 58.000 -0.005 0.000 1.293 18 F CB 0.061 38.976 39.000 -0.141 0.000 1.013 18 F HN 0.168 nan 8.300 nan 0.000 0.486 19 T N 0.646 115.266 114.554 0.110 0.000 2.720 19 T HA -0.255 4.096 4.350 0.001 0.000 0.268 19 T C 2.096 176.785 174.700 -0.018 0.000 1.037 19 T CA 1.771 63.895 62.100 0.040 0.000 1.144 19 T CB -0.361 68.559 68.868 0.086 0.000 0.864 19 T HN 0.308 nan 8.240 nan 0.000 0.444 20 R N -0.252 120.259 120.500 0.017 0.000 2.075 20 R HA -0.070 4.271 4.340 0.001 0.000 0.232 20 R C 2.225 178.535 176.300 0.016 0.000 1.126 20 R CA 1.169 57.282 56.100 0.022 0.000 0.963 20 R CB -0.509 29.816 30.300 0.043 0.000 0.858 20 R HN 0.358 nan 8.270 nan 0.000 0.435 21 F N 1.348 121.207 119.950 -0.153 0.000 2.065 21 F HA -0.219 4.308 4.527 0.001 0.000 0.298 21 F C 2.170 177.844 175.800 -0.210 0.000 1.112 21 F CA 1.876 59.776 58.000 -0.166 0.000 1.212 21 F CB -0.770 38.123 39.000 -0.180 0.000 0.975 21 F HN 0.147 nan 8.300 nan 0.000 0.476 22 A N -0.431 122.157 122.820 -0.386 0.000 1.902 22 A HA -0.255 4.066 4.320 0.001 0.000 0.217 22 A C 2.104 179.606 177.584 -0.136 0.000 1.181 22 A CA 1.805 53.634 52.037 -0.348 0.000 0.623 22 A CB -1.051 17.744 19.000 -0.341 0.000 0.818 22 A HN 0.538 nan 8.150 nan 0.000 0.443 23 Q N 0.205 119.981 119.800 -0.039 0.000 2.050 23 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 23 Q C 1.852 177.809 176.000 -0.072 0.000 0.980 23 Q CA 2.436 58.283 55.803 0.074 0.000 0.840 23 Q CB -0.405 28.375 28.738 0.070 0.000 0.898 23 Q HN 0.757 nan 8.270 nan 0.000 0.424 24 E N -0.302 119.821 120.200 -0.128 0.000 2.047 24 E HA -0.134 4.217 4.350 0.001 0.000 0.191 24 E C 2.149 178.575 176.600 -0.291 0.000 0.987 24 E CA 1.087 57.392 56.400 -0.158 0.000 0.799 24 E CB -0.163 29.476 29.700 -0.102 0.000 0.752 24 E HN 0.345 nan 8.360 nan 0.000 0.449 25 L N 0.483 121.453 121.223 -0.423 0.000 2.017 25 L HA -0.130 4.211 4.340 0.001 0.000 0.208 25 L C 2.600 179.134 176.870 -0.560 0.000 1.073 25 L CA 1.335 55.839 54.840 -0.559 0.000 0.745 25 L CB -0.756 40.923 42.059 -0.634 0.000 0.894 25 L HN 0.263 nan 8.230 nan 0.000 0.432 26 G N -0.605 107.857 108.800 -0.564 0.000 2.440 26 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 26 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 26 G C 1.726 175.961 174.900 -1.108 0.000 1.154 26 G CA 0.846 45.291 45.100 -1.092 0.000 0.767 26 G HN 0.494 nan 8.290 nan 0.000 0.552 27 A N 0.372 122.767 122.820 -0.708 0.000 1.933 27 A HA -0.001 4.319 4.320 0.001 0.000 0.218 27 A C 2.632 180.100 177.584 -0.193 0.000 1.175 27 A CA 2.300 54.178 52.037 -0.264 0.000 0.628 27 A CB -0.739 18.217 19.000 -0.074 0.000 0.814 27 A HN 0.421 nan 8.150 nan 0.000 0.444 28 S N -1.304 114.252 115.700 -0.241 0.000 2.355 28 S HA -0.104 4.367 4.470 0.001 0.000 0.222 28 S C 1.718 176.278 174.600 -0.066 0.000 1.031 28 S CA 1.433 59.552 58.200 -0.136 0.000 0.993 28 S CB -0.526 62.533 63.200 -0.234 0.000 0.859 28 S HN 0.435 nan 8.310 nan 0.000 0.453 29 F N 1.941 121.828 119.950 -0.105 0.000 2.126 29 F HA 0.003 4.531 4.527 0.001 0.000 0.299 29 F C 2.537 178.306 175.800 -0.052 0.000 1.096 29 F CA 1.483 59.436 58.000 -0.078 0.000 1.255 29 F CB -0.866 38.041 39.000 -0.155 0.000 0.997 29 F HN 0.355 nan 8.300 nan 0.000 0.479 30 E N -0.094 120.163 120.200 0.096 0.000 2.106 30 E HA -0.251 4.099 4.350 0.001 0.000 0.192 30 E C 2.380 178.986 176.600 0.010 0.000 0.984 30 E CA 0.943 57.395 56.400 0.088 0.000 0.806 30 E CB 0.050 29.843 29.700 0.155 0.000 0.750 30 E HN 0.099 nan 8.360 nan 0.000 0.458 31 R N -0.709 119.735 120.500 -0.093 0.000 2.062 31 R HA -0.089 4.252 4.340 0.001 0.000 0.226 31 R C 1.069 177.162 176.300 -0.344 0.000 1.125 31 R CA 1.711 57.617 56.100 -0.323 0.000 0.966 31 R CB -0.284 29.654 30.300 -0.602 0.000 0.861 31 R HN 0.244 nan 8.270 nan 0.000 0.433 32 Y N -1.968 118.380 120.300 0.079 0.000 2.426 32 Y HA 0.373 4.923 4.550 0.001 0.000 0.249 32 Y C 1.317 177.360 175.900 0.237 0.000 1.103 32 Y CA 0.068 58.239 58.100 0.118 0.000 1.256 32 Y CB 0.879 39.397 38.460 0.097 0.000 1.208 32 Y HN 0.294 nan 8.280 nan 0.000 0.519 33 G N 0.070 109.078 108.800 0.345 0.000 2.162 33 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 33 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 33 G C -0.189 174.876 174.900 0.275 0.000 0.976 33 G CA 0.327 45.601 45.100 0.290 0.000 0.655 33 G HN 0.218 nan 8.290 nan 0.000 0.533 34 F N 0.040 120.149 119.950 0.265 0.000 2.613 34 F HA 0.779 5.307 4.527 0.001 0.000 0.310 34 F C 0.196 175.932 175.800 -0.106 0.000 1.085 34 F CA -0.157 57.930 58.000 0.146 0.000 0.945 34 F CB 2.320 41.334 39.000 0.023 0.000 1.298 34 F HN 0.478 nan 8.300 nan 0.000 0.455 35 A N 1.236 123.997 122.820 -0.099 0.000 2.556 35 A HA 0.876 5.197 4.320 0.001 0.000 0.294 35 A C -2.041 175.476 177.584 -0.111 0.000 1.091 35 A CA -0.754 51.062 52.037 -0.368 0.000 0.704 35 A CB 1.705 20.049 19.000 -1.092 0.000 1.300 35 A HN 0.476 nan 8.150 nan 0.000 0.406 36 V N 1.387 121.240 119.914 -0.101 0.000 2.448 36 V HA 0.539 4.660 4.120 0.001 0.000 0.295 36 V C -0.935 175.160 176.094 0.001 0.000 1.025 36 V CA -0.396 61.894 62.300 -0.017 0.000 0.859 36 V CB 1.263 33.077 31.823 -0.015 0.000 0.988 36 V HN 0.780 nan 8.190 nan 0.000 0.431 37 L N 5.812 127.074 121.223 0.065 0.000 2.298 37 L HA 0.724 5.064 4.340 0.001 0.000 0.284 37 L C 0.367 177.323 176.870 0.144 0.000 1.013 37 L CA 0.403 55.329 54.840 0.143 0.000 0.824 37 L CB 1.713 43.889 42.059 0.194 0.000 1.221 37 L HN 0.807 nan 8.230 nan 0.000 0.418 38 S N 1.965 117.742 115.700 0.128 0.000 2.722 38 S HA 0.579 5.050 4.470 0.001 0.000 0.292 38 S C -0.417 174.221 174.600 0.064 0.000 1.135 38 S CA -0.442 57.786 58.200 0.047 0.000 1.003 38 S CB 1.317 64.532 63.200 0.025 0.000 1.067 38 S HN 0.698 nan 8.310 nan 0.000 0.546 39 D N 0.261 120.615 120.400 -0.077 0.000 2.699 39 D HA -0.143 4.498 4.640 0.001 0.000 0.239 39 D C -0.250 176.105 176.300 0.092 0.000 1.136 39 D CA 1.039 55.018 54.000 -0.034 0.000 0.668 39 D CB -2.129 38.707 40.800 0.060 0.000 1.060 39 D HN 0.680 nan 8.370 nan 0.000 0.429 40 Y N -0.222 120.116 120.300 0.065 0.000 2.330 40 Y HA 0.374 4.925 4.550 0.001 0.000 0.341 40 Y C 1.399 177.291 175.900 -0.015 0.000 1.278 40 Y CA -0.783 57.260 58.100 -0.096 0.000 1.453 40 Y CB 0.403 38.734 38.460 -0.215 0.000 1.342 40 Y HN -0.121 nan 8.280 nan 0.000 0.590 41 D N 0.349 120.861 120.400 0.187 0.000 2.363 41 D HA 0.084 4.725 4.640 0.001 0.000 0.214 41 D C -0.152 176.250 176.300 0.170 0.000 1.093 41 D CA -0.109 54.014 54.000 0.206 0.000 0.837 41 D CB -0.433 40.510 40.800 0.239 0.000 0.948 41 D HN 0.564 nan 8.370 nan 0.000 0.507 42 L N 1.069 122.382 121.223 0.149 0.000 2.490 42 L HA 0.072 4.413 4.340 0.001 0.000 0.274 42 L C 0.723 177.745 176.870 0.254 0.000 1.201 42 L CA -0.153 54.750 54.840 0.106 0.000 0.869 42 L CB 0.274 42.218 42.059 -0.191 0.000 1.123 42 L HN -0.063 nan 8.230 nan 0.000 0.484 43 D N 2.569 123.153 120.400 0.308 0.000 2.363 43 D HA -0.059 4.582 4.640 0.001 0.000 0.263 43 D C 0.782 177.134 176.300 0.087 0.000 1.258 43 D CA 0.132 54.220 54.000 0.147 0.000 0.907 43 D CB 1.217 42.032 40.800 0.025 0.000 1.107 43 D HN 0.485 nan 8.370 nan 0.000 0.495 44 Q N 3.976 123.841 119.800 0.109 0.000 2.124 44 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 44 Q C 1.786 177.780 176.000 -0.009 0.000 0.977 44 Q CA 1.961 57.824 55.803 0.099 0.000 0.850 44 Q CB -0.235 28.575 28.738 0.121 0.000 0.901 44 Q HN 0.605 nan 8.270 nan 0.000 0.429 45 A N 0.318 123.100 122.820 -0.064 0.000 1.972 45 A HA -0.192 4.129 4.320 0.001 0.000 0.219 45 A C 1.978 179.430 177.584 -0.219 0.000 1.169 45 A CA 1.431 53.398 52.037 -0.115 0.000 0.635 45 A CB -0.388 18.546 19.000 -0.110 0.000 0.810 45 A HN 0.271 nan 8.150 nan 0.000 0.446 46 R N -0.603 119.656 120.500 -0.402 0.000 2.093 46 R HA 0.075 4.416 4.340 0.001 0.000 0.224 46 R C 2.012 178.035 176.300 -0.462 0.000 1.101 46 R CA 1.099 56.737 56.100 -0.769 0.000 0.979 46 R CB -0.631 28.547 30.300 -1.870 0.000 0.877 46 R HN 0.606 nan 8.270 nan 0.000 0.441 47 I N 1.436 121.918 120.570 -0.146 0.000 2.127 47 I HA -0.289 3.882 4.170 0.001 0.000 0.241 47 I C 1.628 177.749 176.117 0.007 0.000 1.075 47 I CA 1.494 62.855 61.300 0.101 0.000 1.334 47 I CB -0.359 37.711 38.000 0.117 0.000 1.040 47 I HN 0.034 nan 8.210 nan 0.000 0.405 48 D N 0.964 121.344 120.400 -0.032 0.000 2.144 48 D HA -0.136 4.505 4.640 0.001 0.000 0.199 48 D C 2.222 178.482 176.300 -0.067 0.000 0.984 48 D CA 1.457 55.435 54.000 -0.036 0.000 0.834 48 D CB -0.211 40.570 40.800 -0.033 0.000 0.955 48 D HN 0.360 nan 8.370 nan 0.000 0.465 49 A N 0.978 123.736 122.820 -0.103 0.000 1.902 49 A HA -0.047 4.274 4.320 0.001 0.000 0.217 49 A C 2.313 179.838 177.584 -0.099 0.000 1.181 49 A CA 2.148 54.120 52.037 -0.108 0.000 0.623 49 A CB -0.715 18.200 19.000 -0.141 0.000 0.818 49 A HN 0.234 nan 8.150 nan 0.000 0.443 50 A N -0.556 122.214 122.820 -0.083 0.000 1.902 50 A HA -0.007 4.313 4.320 0.001 0.000 0.217 50 A C 2.222 179.745 177.584 -0.102 0.000 1.181 50 A CA 1.812 53.794 52.037 -0.091 0.000 0.623 50 A CB -0.938 18.063 19.000 0.002 0.000 0.818 50 A HN 0.403 nan 8.150 nan 0.000 0.443 51 V N 0.627 120.507 119.914 -0.055 0.000 2.343 51 V HA -0.233 3.888 4.120 0.001 0.000 0.247 51 V C 2.137 178.160 176.094 -0.117 0.000 1.051 51 V CA 2.247 64.512 62.300 -0.058 0.000 1.036 51 V CB -0.812 30.995 31.823 -0.027 0.000 0.654 51 V HN 0.485 nan 8.190 nan 0.000 0.451 52 D N -0.021 120.316 120.400 -0.105 0.000 2.144 52 D HA -0.118 4.522 4.640 0.001 0.000 0.199 52 D C 2.459 178.706 176.300 -0.088 0.000 0.984 52 D CA 1.595 55.531 54.000 -0.106 0.000 0.834 52 D CB -0.198 40.554 40.800 -0.080 0.000 0.955 52 D HN 0.358 nan 8.370 nan 0.000 0.465 53 S N 0.298 115.945 115.700 -0.089 0.000 2.368 53 S HA -0.126 4.344 4.470 0.001 0.000 0.225 53 S C 2.069 176.667 174.600 -0.004 0.000 1.030 53 S CA 1.040 59.209 58.200 -0.051 0.000 0.999 53 S CB -0.151 62.966 63.200 -0.137 0.000 0.844 53 S HN 0.361 nan 8.310 nan 0.000 0.459 54 A N 1.895 124.658 122.820 -0.095 0.000 1.865 54 A HA -0.178 4.143 4.320 0.001 0.000 0.217 54 A C 2.030 179.652 177.584 0.062 0.000 1.191 54 A CA 1.682 53.711 52.037 -0.012 0.000 0.623 54 A CB -0.527 18.526 19.000 0.089 0.000 0.826 54 A HN 0.469 nan 8.150 nan 0.000 0.444 55 K N -0.343 120.016 120.400 -0.068 0.000 2.063 55 K HA -0.103 4.218 4.320 0.001 0.000 0.208 55 K C 2.287 178.884 176.600 -0.004 0.000 1.048 55 K CA 1.218 57.415 56.287 -0.150 0.000 0.928 55 K CB -0.353 31.903 32.500 -0.408 0.000 0.713 55 K HN 0.461 nan 8.250 nan 0.000 0.442 56 A N 1.096 123.907 122.820 -0.015 0.000 1.898 56 A HA -0.168 4.152 4.320 0.001 0.000 0.216 56 A C 2.002 179.572 177.584 -0.025 0.000 1.181 56 A CA 1.130 53.163 52.037 -0.008 0.000 0.620 56 A CB -0.672 18.328 19.000 0.000 0.000 0.819 56 A HN 0.367 nan 8.150 nan 0.000 0.442 57 F N -0.110 119.752 119.950 -0.146 0.000 2.095 57 F HA -0.170 4.357 4.527 0.001 0.000 0.298 57 F C 1.760 177.430 175.800 -0.216 0.000 1.104 57 F CA 1.739 59.561 58.000 -0.296 0.000 1.232 57 F CB -0.422 38.254 39.000 -0.540 0.000 0.987 57 F HN 0.195 nan 8.300 nan 0.000 0.475 58 F N 0.569 120.482 119.950 -0.062 0.000 2.365 58 F HA 0.058 4.585 4.527 0.001 0.000 0.300 58 F C 2.468 178.191 175.800 -0.129 0.000 1.090 58 F CA 0.759 58.702 58.000 -0.095 0.000 1.408 58 F CB -1.454 37.618 39.000 0.121 0.000 1.060 58 F HN 0.090 nan 8.300 nan 0.000 0.534 59 A N -0.110 122.730 122.820 0.034 0.000 2.206 59 A HA 0.104 4.424 4.320 0.001 0.000 0.211 59 A C 1.200 178.749 177.584 -0.058 0.000 1.158 59 A CA 0.089 52.135 52.037 0.015 0.000 0.761 59 A CB -0.833 18.178 19.000 0.018 0.000 0.801 59 A HN 0.199 nan 8.150 nan 0.000 0.473 60 L N 0.319 121.429 121.223 -0.187 0.000 2.482 60 L HA 0.163 4.504 4.340 0.001 0.000 0.273 60 L C -2.085 174.703 176.870 -0.137 0.000 1.228 60 L CA -1.798 52.923 54.840 -0.198 0.000 0.827 60 L CB -0.025 41.827 42.059 -0.344 0.000 1.099 60 L HN 0.047 nan 8.230 nan 0.000 0.494 61 P HA -0.067 nan 4.420 nan 0.000 0.267 61 P C 0.788 178.056 177.300 -0.053 0.000 1.200 61 P CA -0.224 62.852 63.100 -0.039 0.000 0.772 61 P CB 0.515 32.200 31.700 -0.025 0.000 0.855 62 V N 0.379 120.300 119.914 0.012 0.000 2.407 62 V HA -0.216 3.905 4.120 0.001 0.000 0.248 62 V C 1.674 177.778 176.094 0.017 0.000 1.055 62 V CA 1.711 64.035 62.300 0.041 0.000 1.049 62 V CB -1.230 30.674 31.823 0.136 0.000 0.662 62 V HN 0.347 nan 8.190 nan 0.000 0.455 63 E N 0.876 121.084 120.200 0.014 0.000 2.204 63 E HA -0.105 4.246 4.350 0.001 0.000 0.194 63 E C 2.323 178.904 176.600 -0.031 0.000 0.989 63 E CA 1.784 58.187 56.400 0.004 0.000 0.824 63 E CB -0.703 29.000 29.700 0.005 0.000 0.756 63 E HN 0.753 nan 8.360 nan 0.000 0.477 64 T N 1.321 115.845 114.554 -0.050 0.000 2.812 64 T HA -0.074 4.277 4.350 0.001 0.000 0.264 64 T C 1.819 176.494 174.700 -0.042 0.000 1.042 64 T CA 1.043 63.112 62.100 -0.052 0.000 1.140 64 T CB -0.007 68.831 68.868 -0.050 0.000 0.870 64 T HN 0.157 nan 8.240 nan 0.000 0.445 65 K N 1.118 121.426 120.400 -0.153 0.000 2.097 65 K HA -0.026 4.294 4.320 0.001 0.000 0.206 65 K C 2.209 178.781 176.600 -0.047 0.000 1.049 65 K CA 1.020 57.142 56.287 -0.275 0.000 0.933 65 K CB -0.071 31.880 32.500 -0.916 0.000 0.717 65 K HN 0.245 nan 8.250 nan 0.000 0.442 66 K N 1.015 121.429 120.400 0.023 0.000 2.504 66 K HA -0.084 4.237 4.320 0.001 0.000 0.195 66 K C 1.840 178.452 176.600 0.020 0.000 1.036 66 K CA 0.561 56.947 56.287 0.163 0.000 0.984 66 K CB 0.106 32.696 32.500 0.149 0.000 0.788 66 K HN 0.223 nan 8.250 nan 0.000 0.488 67 Q N -0.494 119.200 119.800 -0.176 0.000 2.234 67 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 67 Q C 0.520 176.234 176.000 -0.477 0.000 0.980 67 Q CA 1.439 56.986 55.803 -0.427 0.000 0.869 67 Q CB -0.001 28.274 28.738 -0.772 0.000 0.912 67 Q HN 0.450 nan 8.270 nan 0.000 0.436 68 Y N -1.223 119.174 120.300 0.161 0.000 2.555 68 Y HA 0.413 4.963 4.550 0.001 0.000 0.259 68 Y C 0.531 176.495 175.900 0.107 0.000 1.179 68 Y CA -0.474 57.709 58.100 0.139 0.000 1.230 68 Y CB 0.232 38.859 38.460 0.278 0.000 1.146 68 Y HN -0.039 nan 8.280 nan 0.000 0.526 69 A N -0.213 122.749 122.820 0.237 0.000 2.252 69 A HA 0.605 4.926 4.320 0.001 0.000 0.305 69 A C 1.522 179.129 177.584 0.038 0.000 1.097 69 A CA 0.073 52.208 52.037 0.164 0.000 0.849 69 A CB -0.254 18.876 19.000 0.217 0.000 1.142 69 A HN 0.781 nan 8.150 nan 0.000 0.499 70 G N -1.147 107.647 108.800 -0.010 0.000 2.179 70 G HA2 -0.128 3.832 3.960 0.001 0.000 0.257 70 G HA3 -0.128 3.832 3.960 0.001 0.000 0.257 70 G C 0.036 174.908 174.900 -0.047 0.000 1.010 70 G CA 0.285 45.365 45.100 -0.032 0.000 0.736 70 G HN 1.368 nan 8.290 nan 0.000 0.513 71 V N 1.218 121.092 119.914 -0.067 0.000 2.348 71 V HA 0.461 4.582 4.120 0.001 0.000 0.270 71 V C 1.010 177.041 176.094 -0.105 0.000 1.037 71 V CA -0.480 61.770 62.300 -0.084 0.000 0.872 71 V CB 1.359 33.117 31.823 -0.108 0.000 1.002 71 V HN 0.422 nan 8.190 nan 0.000 0.464 72 K N 4.072 124.419 120.400 -0.088 0.000 3.077 72 K HA -0.233 4.087 4.320 0.001 0.000 0.264 72 K C 1.118 177.653 176.600 -0.108 0.000 1.008 72 K CA 0.862 57.092 56.287 -0.094 0.000 0.740 72 K CB -1.671 30.765 32.500 -0.107 0.000 1.273 72 K HN 1.659 nan 8.250 nan 0.000 0.477 73 G N -1.261 107.480 108.800 -0.098 0.000 2.168 73 G HA2 -0.199 3.762 3.960 0.001 0.000 0.257 73 G HA3 -0.199 3.762 3.960 0.001 0.000 0.257 73 G C 0.916 175.736 174.900 -0.133 0.000 0.997 73 G CA 1.296 46.331 45.100 -0.107 0.000 0.708 73 G HN 1.571 nan 8.290 nan 0.000 0.520 74 G N -1.767 106.952 108.800 -0.135 0.000 2.175 74 G HA2 0.113 4.074 3.960 0.001 0.000 0.244 74 G HA3 0.113 4.074 3.960 0.001 0.000 0.244 74 G C 1.446 176.278 174.900 -0.114 0.000 0.982 74 G CA 1.203 46.219 45.100 -0.140 0.000 0.641 74 G HN 2.049 nan 8.290 nan 0.000 0.527 75 A N -0.726 121.993 122.820 -0.168 0.000 2.066 75 A HA 0.389 4.710 4.320 0.001 0.000 0.218 75 A C 1.467 178.933 177.584 -0.196 0.000 1.157 75 A CA 1.351 53.256 52.037 -0.219 0.000 0.670 75 A CB 0.020 18.896 19.000 -0.207 0.000 0.804 75 A HN 0.351 nan 8.150 nan 0.000 0.453 76 R N -1.979 118.395 120.500 -0.209 0.000 2.744 76 R HA 0.536 4.876 4.340 0.001 0.000 0.279 76 R C 0.513 176.529 176.300 -0.474 0.000 0.977 76 R CA 0.258 56.172 56.100 -0.310 0.000 0.906 76 R CB 0.853 30.988 30.300 -0.275 0.000 1.197 76 R HN 0.730 nan 8.270 nan 0.000 0.463 77 G N 1.398 109.633 108.800 -0.941 0.000 2.525 77 G HA2 -0.337 3.624 3.960 0.001 0.000 0.248 77 G HA3 -0.337 3.624 3.960 0.001 0.000 0.248 77 G C -1.258 173.013 174.900 -1.048 0.000 1.238 77 G CA 0.131 44.358 45.100 -1.455 0.000 0.926 77 G HN 0.540 nan 8.290 nan 0.000 0.574 78 Y N 0.755 120.721 120.300 -0.558 0.000 2.334 78 Y HA 0.742 5.293 4.550 0.001 0.000 0.328 78 Y C 0.419 176.324 175.900 0.009 0.000 1.130 78 Y CA -1.270 56.809 58.100 -0.036 0.000 1.163 78 Y CB 0.843 39.526 38.460 0.373 0.000 1.207 78 Y HN 0.550 nan 8.280 nan 0.000 0.471 79 I N 8.805 129.036 120.570 -0.565 0.000 2.418 79 I HA 0.354 4.525 4.170 0.001 0.000 0.287 79 I C -2.356 173.225 176.117 -0.893 0.000 1.008 79 I CA -2.211 58.765 61.300 -0.540 0.000 1.104 79 I CB 1.965 39.797 38.000 -0.279 0.000 1.264 79 I HN 0.480 nan 8.210 nan 0.000 0.438 80 P HA 0.201 nan 4.420 nan 0.000 0.277 80 P C -0.546 176.582 177.300 -0.288 0.000 1.271 80 P CA -0.398 62.383 63.100 -0.532 0.000 0.795 80 P CB 0.500 32.138 31.700 -0.104 0.000 1.101 81 F N -0.250 119.706 119.950 0.010 0.000 2.629 81 F HA 0.368 4.896 4.527 0.001 0.000 0.369 81 F C 1.679 177.482 175.800 0.004 0.000 1.125 81 F CA 1.455 59.456 58.000 0.002 0.000 1.330 81 F CB -0.719 38.289 39.000 0.013 0.000 1.071 81 F HN 0.405 nan 8.300 nan 0.000 0.595 82 G N 0.934 109.846 108.800 0.187 0.000 2.788 82 G HA2 0.673 4.634 3.960 0.001 0.000 0.293 82 G HA3 0.673 4.634 3.960 0.001 0.000 0.293 82 G C -1.988 172.955 174.900 0.072 0.000 1.392 82 G CA -0.823 44.333 45.100 0.094 0.000 0.810 82 G HN 0.489 nan 8.290 nan 0.000 0.508 83 V N 0.231 120.162 119.914 0.028 0.000 2.604 83 V HA 0.422 4.543 4.120 0.001 0.000 0.305 83 V C -0.598 175.492 176.094 -0.007 0.000 1.043 83 V CA -0.835 61.463 62.300 -0.003 0.000 0.888 83 V CB 1.748 33.552 31.823 -0.032 0.000 0.995 83 V HN 0.758 nan 8.190 nan 0.000 0.429 84 E N 2.493 122.687 120.200 -0.010 0.000 2.089 84 E HA 0.447 4.798 4.350 0.001 0.000 0.284 84 E C 0.924 177.512 176.600 -0.020 0.000 1.023 84 E CA 0.333 56.729 56.400 -0.007 0.000 0.819 84 E CB 1.399 31.102 29.700 0.007 0.000 1.076 84 E HN 0.954 nan 8.360 nan 0.000 0.396 85 T N 1.742 116.285 114.554 -0.018 0.000 3.085 85 T HA 0.139 4.490 4.350 0.001 0.000 0.263 85 T C 0.962 175.654 174.700 -0.013 0.000 1.127 85 T CA 0.560 62.648 62.100 -0.020 0.000 1.103 85 T CB 0.106 68.964 68.868 -0.017 0.000 0.921 85 T HN 0.475 nan 8.240 nan 0.000 0.510 86 A N 1.590 124.406 122.820 -0.008 0.000 2.425 86 A HA 0.496 4.816 4.320 0.001 0.000 0.249 86 A C 0.687 178.271 177.584 -0.001 0.000 1.084 86 A CA -0.480 51.555 52.037 -0.003 0.000 0.781 86 A CB 0.233 19.235 19.000 0.002 0.000 1.019 86 A HN 0.277 nan 8.150 nan 0.000 0.490 87 K N 0.572 120.973 120.400 0.001 0.000 2.414 87 K HA 0.417 4.737 4.320 0.001 0.000 0.272 87 K C 1.539 178.143 176.600 0.006 0.000 0.993 87 K CA 0.684 56.973 56.287 0.003 0.000 0.964 87 K CB 0.553 33.055 32.500 0.004 0.000 0.925 87 K HN 2.304 nan 8.250 nan 0.000 0.487 88 G N -0.680 108.125 108.800 0.007 0.000 2.205 88 G HA2 -0.264 3.696 3.960 0.001 0.000 0.261 88 G HA3 -0.264 3.696 3.960 0.001 0.000 0.261 88 G C 0.303 175.209 174.900 0.010 0.000 0.980 88 G CA 0.194 45.300 45.100 0.009 0.000 0.632 88 G HN 1.195 nan 8.290 nan 0.000 0.533 89 A N 0.329 123.154 122.820 0.009 0.000 2.371 89 A HA 0.538 4.859 4.320 0.001 0.000 0.257 89 A C 0.419 178.010 177.584 0.012 0.000 1.089 89 A CA -0.002 52.041 52.037 0.010 0.000 0.794 89 A CB 0.357 19.359 19.000 0.004 0.000 1.029 89 A HN 0.311 nan 8.150 nan 0.000 0.488 90 D N -0.012 120.401 120.400 0.021 0.000 2.423 90 D HA -0.013 4.627 4.640 0.001 0.000 0.238 90 D C 1.022 177.331 176.300 0.015 0.000 1.142 90 D CA 0.551 54.572 54.000 0.035 0.000 0.884 90 D CB 0.567 41.402 40.800 0.059 0.000 1.199 90 D HN 0.795 nan 8.370 nan 0.000 0.438 91 H N 1.350 120.341 119.070 -0.131 0.000 2.352 91 H HA -0.143 4.414 4.556 0.001 0.000 0.299 91 H C -0.263 174.856 175.328 -0.347 0.000 1.097 91 H CA 1.645 57.514 56.048 -0.298 0.000 1.311 91 H CB 0.150 29.623 29.762 -0.482 0.000 1.377 91 H HN 0.333 nan 8.280 nan 0.000 0.504 92 Y N -0.303 120.026 120.300 0.049 0.000 2.341 92 Y HA 0.318 4.868 4.550 0.001 0.000 0.338 92 Y C -0.601 175.301 175.900 0.003 0.000 0.965 92 Y CA -1.385 56.705 58.100 -0.017 0.000 1.108 92 Y CB 1.489 39.953 38.460 0.007 0.000 1.180 92 Y HN 0.098 nan 8.280 nan 0.000 0.458 93 D N 3.750 124.242 120.400 0.154 0.000 2.429 93 D HA 0.284 4.925 4.640 0.001 0.000 0.255 93 D C -1.645 174.730 176.300 0.124 0.000 1.257 93 D CA -0.141 53.945 54.000 0.142 0.000 0.890 93 D CB 0.217 41.087 40.800 0.116 0.000 1.267 93 D HN 0.493 nan 8.370 nan 0.000 0.521 94 L N 3.965 125.242 121.223 0.090 0.000 2.255 94 L HA 0.456 4.797 4.340 0.001 0.000 0.289 94 L C 0.242 177.113 176.870 0.001 0.000 1.046 94 L CA -0.390 54.462 54.840 0.020 0.000 0.816 94 L CB 0.605 42.488 42.059 -0.294 0.000 1.197 94 L HN 0.237 nan 8.230 nan 0.000 0.427 95 K N 3.183 123.611 120.400 0.047 0.000 2.527 95 K HA 0.635 4.956 4.320 0.001 0.000 0.260 95 K C -1.512 174.845 176.600 -0.404 0.000 0.937 95 K CA -0.932 55.076 56.287 -0.465 0.000 0.826 95 K CB 2.767 34.563 32.500 -1.172 0.000 1.359 95 K HN 0.524 nan 8.250 nan 0.000 0.434 96 E N 1.765 121.549 120.200 -0.693 0.000 2.312 96 E HA 0.595 4.946 4.350 0.001 0.000 0.267 96 E C -1.424 174.888 176.600 -0.481 0.000 0.894 96 E CA -0.942 55.100 56.400 -0.596 0.000 0.773 96 E CB 1.502 30.788 29.700 -0.690 0.000 1.241 96 E HN 0.381 nan 8.360 nan 0.000 0.432 97 F N 0.827 120.732 119.950 -0.075 0.000 2.577 97 F HA 0.504 5.031 4.527 0.001 0.000 0.318 97 F C -0.785 175.226 175.800 0.351 0.000 1.065 97 F CA -0.762 57.272 58.000 0.057 0.000 0.929 97 F CB 1.923 40.741 39.000 -0.303 0.000 1.237 97 F HN 0.463 nan 8.300 nan 0.000 0.468 98 W N 3.087 124.589 121.300 0.337 0.000 2.739 98 W HA 0.490 5.151 4.660 0.001 0.000 0.331 98 W C -1.556 174.932 176.519 -0.053 0.000 1.049 98 W CA -0.496 56.908 57.345 0.098 0.000 1.234 98 W CB 1.666 31.131 29.460 0.008 0.000 1.404 98 W HN 0.678 nan 8.180 nan 0.000 0.477 102 R N 0.342 120.815 120.500 -0.045 0.000 2.491 102 R HA 0.301 4.642 4.340 0.001 0.000 0.283 102 R C -0.977 175.240 176.300 -0.139 0.000 1.072 102 R CA -0.294 55.722 56.100 -0.140 0.000 1.048 102 R CB 0.327 30.652 30.300 0.041 0.000 0.983 102 R HN 0.342 nan 8.270 nan 0.000 0.450 103 D N 5.126 125.438 120.400 -0.145 0.000 2.316 103 D HA 0.148 4.788 4.640 0.001 0.000 0.245 103 D C -0.206 176.068 176.300 -0.043 0.000 1.171 103 D CA 0.049 54.029 54.000 -0.034 0.000 0.856 103 D CB 0.848 41.666 40.800 0.030 0.000 1.090 103 D HN 0.366 nan 8.370 nan 0.000 0.476 104 L N 4.355 125.547 121.223 -0.051 0.000 2.343 104 L HA 0.391 4.731 4.340 0.001 0.000 0.275 104 L C -1.768 175.107 176.870 0.008 0.000 1.056 104 L CA -1.724 53.063 54.840 -0.088 0.000 0.804 104 L CB 1.173 43.126 42.059 -0.176 0.000 1.203 104 L HN 0.158 nan 8.230 nan 0.000 0.440 105 P HA 0.196 nan 4.420 nan 0.000 0.272 105 P C -2.636 174.715 177.300 0.085 0.000 1.230 105 P CA -1.408 61.737 63.100 0.076 0.000 0.788 105 P CB -0.396 31.360 31.700 0.094 0.000 0.949 106 P HA 0.023 nan 4.420 nan 0.000 0.264 106 P C 1.091 178.424 177.300 0.055 0.000 1.183 106 P CA 1.407 64.539 63.100 0.054 0.000 0.763 106 P CB -0.201 31.522 31.700 0.038 0.000 0.807 107 G N 0.874 109.706 108.800 0.054 0.000 2.184 107 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 107 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 107 G C 0.432 175.354 174.900 0.037 0.000 0.975 107 G CA -0.066 45.056 45.100 0.037 0.000 0.642 107 G HN 0.786 nan 8.290 nan 0.000 0.536 108 H N 1.765 120.822 119.070 -0.021 0.000 2.972 108 H HA 0.142 4.699 4.556 0.001 0.000 0.343 108 H C 2.175 177.483 175.328 -0.034 0.000 1.054 108 H CA 0.884 56.897 56.048 -0.058 0.000 1.412 108 H CB 0.543 30.265 29.762 -0.066 0.000 1.385 108 H HN 0.574 nan 8.280 nan 0.000 0.600 109 R N 3.189 123.593 120.500 -0.160 0.000 2.193 109 R HA -0.099 4.242 4.340 0.001 0.000 0.229 109 R C 0.783 177.310 176.300 0.379 0.000 1.110 109 R CA 1.224 57.349 56.100 0.041 0.000 0.988 109 R CB -0.126 30.124 30.300 -0.084 0.000 0.871 109 R HN 0.259 nan 8.270 nan 0.000 0.458 110 F N 1.520 121.741 119.950 0.453 0.000 2.780 110 F HA 0.266 4.793 4.527 0.001 0.000 0.299 110 F C 2.009 177.770 175.800 -0.066 0.000 1.146 110 F CA -0.447 57.670 58.000 0.194 0.000 1.428 110 F CB -0.345 38.685 39.000 0.049 0.000 1.115 110 F HN -0.070 nan 8.300 nan 0.000 0.583 111 R N 0.257 120.881 120.500 0.205 0.000 2.152 111 R HA -0.107 4.234 4.340 0.001 0.000 0.232 111 R C 2.311 178.643 176.300 0.052 0.000 1.117 111 R CA 1.084 57.227 56.100 0.072 0.000 0.981 111 R CB -0.491 29.859 30.300 0.083 0.000 0.870 111 R HN 0.205 nan 8.270 nan 0.000 0.451 112 A N 1.570 124.466 122.820 0.127 0.000 2.070 112 A HA -0.125 4.196 4.320 0.001 0.000 0.220 112 A C 0.920 178.589 177.584 0.141 0.000 1.159 112 A CA 1.094 53.208 52.037 0.128 0.000 0.656 112 A CB -0.498 18.596 19.000 0.156 0.000 0.800 112 A HN 0.440 nan 8.150 nan 0.000 0.453 116 D N 1.761 122.119 120.400 -0.071 0.000 2.423 116 D HA 0.149 4.789 4.640 0.001 0.000 0.238 116 D C 0.210 176.436 176.300 -0.122 0.000 1.142 116 D CA 0.483 54.447 54.000 -0.060 0.000 0.884 116 D CB 0.478 41.268 40.800 -0.016 0.000 1.199 116 D HN 0.442 nan 8.370 nan 0.000 0.438 117 N N -0.001 118.606 118.700 -0.154 0.000 2.453 117 N HA 0.153 4.894 4.740 0.001 0.000 0.253 117 N C -0.140 175.115 175.510 -0.424 0.000 1.252 117 N CA -0.200 52.622 53.050 -0.379 0.000 0.917 117 N CB 1.001 39.141 38.487 -0.578 0.000 1.117 117 N HN 0.198 nan 8.380 nan 0.000 0.442 118 V N -1.404 118.187 119.914 -0.538 0.000 2.994 118 V HA 0.796 4.917 4.120 0.001 0.000 0.318 118 V C -1.107 174.659 176.094 -0.547 0.000 1.085 118 V CA -0.885 61.209 62.300 -0.342 0.000 0.998 118 V CB 1.507 33.291 31.823 -0.066 0.000 1.063 118 V HN 0.624 nan 8.190 nan 0.000 0.447 119 W N 0.358 121.736 121.300 0.130 0.000 3.138 119 W HA 0.672 5.333 4.660 0.001 0.000 0.331 119 W C -2.722 173.530 176.519 -0.446 0.000 1.166 119 W CA -1.706 55.580 57.345 -0.099 0.000 1.212 119 W CB 2.015 31.459 29.460 -0.027 0.000 1.399 119 W HN 0.436 nan 8.180 nan 0.000 0.514 120 P HA 0.221 nan 4.420 nan 0.000 0.288 120 P C 0.327 177.489 177.300 -0.231 0.000 1.363 120 P CA 0.026 62.638 63.100 -0.813 0.000 0.837 120 P CB 1.043 32.091 31.700 -1.086 0.000 0.981 121 A N 4.100 126.942 122.820 0.037 0.000 2.024 121 A HA -0.212 4.108 4.320 0.001 0.000 0.220 121 A C 1.765 179.366 177.584 0.028 0.000 1.164 121 A CA 1.585 53.660 52.037 0.064 0.000 0.643 121 A CB -0.756 18.318 19.000 0.123 0.000 0.806 121 A HN 0.440 nan 8.150 nan 0.000 0.451 122 E N -0.581 119.639 120.200 0.035 0.000 2.347 122 E HA -0.005 4.346 4.350 0.001 0.000 0.196 122 E C -0.055 176.538 176.600 -0.013 0.000 1.008 122 E CA 0.466 56.876 56.400 0.016 0.000 0.852 122 E CB 0.091 29.809 29.700 0.029 0.000 0.783 122 E HN 0.484 nan 8.360 nan 0.000 0.505 123 I N 1.155 121.703 120.570 -0.038 0.000 2.555 123 I HA 0.172 4.343 4.170 0.001 0.000 0.275 123 I C -2.005 174.119 176.117 0.010 0.000 1.082 123 I CA -2.479 58.816 61.300 -0.007 0.000 1.167 123 I CB 0.815 38.830 38.000 0.024 0.000 1.312 123 I HN -0.181 nan 8.210 nan 0.000 0.493 124 P HA -0.127 nan 4.420 nan 0.000 0.216 124 P C 1.432 178.729 177.300 -0.005 0.000 1.150 124 P CA 1.261 64.355 63.100 -0.010 0.000 0.843 124 P CB 0.526 32.213 31.700 -0.022 0.000 0.787 125 A N -2.417 120.409 122.820 0.010 0.000 2.238 125 A HA -0.007 4.314 4.320 0.001 0.000 0.208 125 A C 1.779 179.400 177.584 0.061 0.000 1.177 125 A CA 0.050 52.093 52.037 0.010 0.000 0.804 125 A CB -1.531 17.459 19.000 -0.016 0.000 0.823 125 A HN 0.086 nan 8.150 nan 0.000 0.482 126 F N 1.173 121.064 119.950 -0.099 0.000 2.075 126 F HA -0.172 4.355 4.527 0.001 0.000 0.297 126 F C 2.178 177.908 175.800 -0.116 0.000 1.113 126 F CA 2.291 60.218 58.000 -0.121 0.000 1.218 126 F CB -0.126 38.755 39.000 -0.197 0.000 0.984 126 F HN 0.233 nan 8.300 nan 0.000 0.472 127 K N -0.713 119.752 120.400 0.108 0.000 2.032 127 K HA -0.306 4.015 4.320 0.001 0.000 0.209 127 K C 2.523 178.937 176.600 -0.310 0.000 1.048 127 K CA 1.903 57.929 56.287 -0.436 0.000 0.927 127 K CB -0.760 31.150 32.500 -0.982 0.000 0.712 127 K HN 0.494 nan 8.250 nan 0.000 0.441 128 H N 0.494 119.426 119.070 -0.231 0.000 2.293 128 H HA -0.121 4.436 4.556 0.001 0.000 0.300 128 H C 1.257 176.546 175.328 -0.065 0.000 1.082 128 H CA 2.108 58.071 56.048 -0.141 0.000 1.308 128 H CB 0.046 29.739 29.762 -0.115 0.000 1.375 128 H HN 0.323 nan 8.280 nan 0.000 0.495 129 D N 0.178 120.555 120.400 -0.038 0.000 2.117 129 D HA -0.095 4.546 4.640 0.001 0.000 0.198 129 D C 2.544 178.796 176.300 -0.080 0.000 0.982 129 D CA 0.962 54.918 54.000 -0.073 0.000 0.828 129 D CB -0.243 40.518 40.800 -0.065 0.000 0.967 129 D HN 0.231 nan 8.370 nan 0.000 0.464 130 V N 0.361 120.157 119.914 -0.195 0.000 2.453 130 V HA -0.150 3.971 4.120 0.001 0.000 0.247 130 V C 2.516 178.644 176.094 0.056 0.000 1.048 130 V CA 1.442 63.641 62.300 -0.168 0.000 1.049 130 V CB -0.368 31.131 31.823 -0.540 0.000 0.672 130 V HN 0.158 nan 8.190 nan 0.000 0.457 131 S N -1.300 114.427 115.700 0.044 0.000 2.382 131 S HA -0.263 4.207 4.470 0.001 0.000 0.228 131 S C 1.630 176.261 174.600 0.051 0.000 1.027 131 S CA 1.849 60.096 58.200 0.077 0.000 0.991 131 S CB -0.440 62.738 63.200 -0.036 0.000 0.823 131 S HN 0.751 nan 8.310 nan 0.000 0.469 132 W N 1.522 122.706 121.300 -0.193 0.000 2.338 132 W HA -0.141 4.519 4.660 0.001 0.000 0.304 132 W C 1.808 178.255 176.519 -0.120 0.000 1.212 132 W CA 1.389 58.617 57.345 -0.194 0.000 1.264 132 W CB -0.542 28.741 29.460 -0.295 0.000 1.142 132 W HN 0.351 nan 8.180 nan 0.000 0.512 133 L N 0.018 121.307 121.223 0.109 0.000 2.056 133 L HA -0.161 4.180 4.340 0.001 0.000 0.207 133 L C 2.390 179.110 176.870 -0.249 0.000 1.078 133 L CA 2.098 56.886 54.840 -0.087 0.000 0.749 133 L CB -1.673 40.457 42.059 0.118 0.000 0.901 133 L HN 0.243 nan 8.230 nan 0.000 0.433 134 Y N 0.738 120.935 120.300 -0.171 0.000 2.081 134 Y HA -0.336 4.215 4.550 0.001 0.000 0.280 134 Y C 2.296 177.949 175.900 -0.411 0.000 1.163 134 Y CA 2.507 60.527 58.100 -0.134 0.000 1.135 134 Y CB -0.566 37.960 38.460 0.109 0.000 0.970 134 Y HN 0.409 nan 8.280 nan 0.000 0.498 135 N N -1.046 117.615 118.700 -0.066 0.000 2.270 135 N HA -0.130 4.611 4.740 0.001 0.000 0.181 135 N C 1.869 177.080 175.510 -0.500 0.000 1.016 135 N CA 1.106 54.039 53.050 -0.194 0.000 0.870 135 N CB -0.140 38.267 38.487 -0.133 0.000 0.979 135 N HN 0.184 nan 8.380 nan 0.000 0.431 136 S N 0.664 115.894 115.700 -0.784 0.000 2.368 136 S HA 0.005 4.476 4.470 0.001 0.000 0.224 136 S C 1.856 176.029 174.600 -0.712 0.000 1.029 136 S CA 0.776 58.444 58.200 -0.886 0.000 0.988 136 S CB -0.174 62.146 63.200 -1.467 0.000 0.838 136 S HN 0.236 nan 8.310 nan 0.000 0.462 137 L N 1.018 121.763 121.223 -0.797 0.000 2.109 137 L HA -0.095 4.246 4.340 0.001 0.000 0.207 137 L C 2.313 178.614 176.870 -0.949 0.000 1.086 137 L CA 1.099 55.438 54.840 -0.835 0.000 0.760 137 L CB -0.488 41.044 42.059 -0.880 0.000 0.910 137 L HN 0.228 nan 8.230 nan 0.000 0.437 138 D N 0.130 119.834 120.400 -1.161 0.000 2.117 138 D HA -0.084 4.557 4.640 0.001 0.000 0.197 138 D C 1.372 177.483 176.300 -0.315 0.000 0.987 138 D CA 0.987 54.595 54.000 -0.653 0.000 0.829 138 D CB -0.067 40.515 40.800 -0.363 0.000 0.961 138 D HN 0.206 nan 8.370 nan 0.000 0.460 142 G N 1.319 110.112 108.800 -0.010 0.000 2.440 142 G HA2 -0.123 3.837 3.960 0.001 0.000 0.218 142 G HA3 -0.123 3.837 3.960 0.001 0.000 0.218 142 G C 1.626 176.618 174.900 0.153 0.000 1.154 142 G CA 1.598 46.739 45.100 0.069 0.000 0.767 142 G HN 0.484 nan 8.290 nan 0.000 0.552 143 K N -0.086 120.391 120.400 0.128 0.000 2.097 143 K HA 0.028 4.349 4.320 0.001 0.000 0.205 143 K C 2.545 179.413 176.600 0.448 0.000 1.050 143 K CA 0.901 57.343 56.287 0.258 0.000 0.938 143 K CB -0.248 32.224 32.500 -0.047 0.000 0.718 143 K HN 0.202 nan 8.250 nan 0.000 0.442 144 V N 1.882 121.975 119.914 0.297 0.000 2.407 144 V HA -0.226 3.894 4.120 0.001 0.000 0.248 144 V C 2.160 178.386 176.094 0.220 0.000 1.055 144 V CA 1.560 64.039 62.300 0.298 0.000 1.049 144 V CB -0.403 31.523 31.823 0.171 0.000 0.662 144 V HN 0.271 nan 8.190 nan 0.000 0.455 145 L N -0.442 120.856 121.223 0.126 0.000 2.141 145 L HA -0.167 4.174 4.340 0.001 0.000 0.209 145 L C 2.547 179.651 176.870 0.389 0.000 1.094 145 L CA 1.421 56.287 54.840 0.045 0.000 0.763 145 L CB -0.554 41.423 42.059 -0.137 0.000 0.908 145 L HN 0.390 nan 8.230 nan 0.000 0.437 146 E N 0.153 120.634 120.200 0.468 0.000 2.085 146 E HA -0.262 4.089 4.350 0.001 0.000 0.194 146 E C 2.312 179.318 176.600 0.677 0.000 0.994 146 E CA 1.288 58.037 56.400 0.583 0.000 0.801 146 E CB -0.203 29.857 29.700 0.600 0.000 0.743 146 E HN 0.531 nan 8.360 nan 0.000 0.453 147 A N 1.168 124.357 122.820 0.616 0.000 1.902 147 A HA -0.176 4.145 4.320 0.001 0.000 0.217 147 A C 2.194 179.927 177.584 0.249 0.000 1.181 147 A CA 1.123 53.343 52.037 0.305 0.000 0.623 147 A CB -0.608 18.440 19.000 0.079 0.000 0.818 147 A HN 0.140 nan 8.150 nan 0.000 0.443 148 I N -0.178 120.549 120.570 0.262 0.000 2.163 148 I HA -0.316 3.855 4.170 0.001 0.000 0.243 148 I C 3.001 179.352 176.117 0.390 0.000 1.085 148 I CA 1.099 62.553 61.300 0.256 0.000 1.347 148 I CB -0.394 37.638 38.000 0.054 0.000 1.044 148 I HN 0.372 nan 8.210 nan 0.000 0.408 149 A N 0.346 123.475 122.820 0.515 0.000 1.883 149 A HA -0.239 4.082 4.320 0.001 0.000 0.217 149 A C 2.393 180.112 177.584 0.226 0.000 1.186 149 A CA 2.653 54.907 52.037 0.360 0.000 0.624 149 A CB -1.193 18.040 19.000 0.388 0.000 0.822 149 A HN 0.394 nan 8.150 nan 0.000 0.444 150 T N -1.757 112.980 114.554 0.305 0.000 2.746 150 T HA -0.158 4.192 4.350 0.001 0.000 0.267 150 T C 1.777 176.585 174.700 0.180 0.000 1.039 150 T CA 1.622 63.874 62.100 0.253 0.000 1.142 150 T CB -0.415 68.683 68.868 0.383 0.000 0.866 150 T HN 0.560 nan 8.240 nan 0.000 0.444 151 Y N 1.628 121.973 120.300 0.075 0.000 2.224 151 Y HA -0.004 4.547 4.550 0.001 0.000 0.289 151 Y C 1.716 177.635 175.900 0.032 0.000 1.146 151 Y CA 1.081 59.204 58.100 0.038 0.000 1.182 151 Y CB -0.418 38.068 38.460 0.043 0.000 0.983 151 Y HN 0.147 nan 8.280 nan 0.000 0.524 152 L N 0.643 121.900 121.223 0.056 0.000 2.599 152 L HA -0.027 4.314 4.340 0.001 0.000 0.230 152 L C 0.591 177.400 176.870 -0.103 0.000 1.141 152 L CA 0.646 55.452 54.840 -0.057 0.000 0.877 152 L CB -0.448 41.615 42.059 0.006 0.000 1.009 152 L HN 0.163 nan 8.230 nan 0.000 0.447 153 K N -0.090 120.267 120.400 -0.071 0.000 3.129 153 K HA -0.174 4.146 4.320 0.001 0.000 0.273 153 K C -0.317 176.249 176.600 -0.057 0.000 1.123 153 K CA 0.423 56.677 56.287 -0.055 0.000 0.800 153 K CB -2.017 30.437 32.500 -0.077 0.000 1.238 153 K HN 0.295 nan 8.250 nan 0.000 0.492 154 L N 0.705 121.888 121.223 -0.066 0.000 2.365 154 L HA 0.309 4.650 4.340 0.001 0.000 0.267 154 L C 1.079 177.966 176.870 0.028 0.000 1.033 154 L CA -1.148 53.634 54.840 -0.097 0.000 0.802 154 L CB 0.607 42.454 42.059 -0.354 0.000 1.267 154 L HN 0.013 nan 8.230 nan 0.000 0.457 155 E N 0.892 121.138 120.200 0.076 0.000 2.502 155 E HA -0.104 4.246 4.350 0.001 0.000 0.261 155 E C 0.756 177.450 176.600 0.156 0.000 0.974 155 E CA 0.304 56.772 56.400 0.114 0.000 0.936 155 E CB 0.594 30.368 29.700 0.124 0.000 0.926 155 E HN 0.428 nan 8.360 nan 0.000 0.459 156 R N 2.495 123.081 120.500 0.144 0.000 2.105 156 R HA -0.184 4.157 4.340 0.001 0.000 0.239 156 R C 0.900 177.327 176.300 0.211 0.000 1.135 156 R CA 1.997 58.209 56.100 0.187 0.000 0.967 156 R CB 0.129 30.473 30.300 0.073 0.000 0.861 156 R HN 0.454 nan 8.270 nan 0.000 0.442 157 D N -0.538 119.953 120.400 0.152 0.000 2.336 157 D HA -0.111 4.529 4.640 0.001 0.000 0.228 157 D C 1.344 177.724 176.300 0.132 0.000 1.120 157 D CA -0.212 53.874 54.000 0.144 0.000 0.839 157 D CB -0.570 40.277 40.800 0.078 0.000 0.932 157 D HN 0.266 nan 8.370 nan 0.000 0.509 158 F N 0.970 120.904 119.950 -0.027 0.000 2.087 158 F HA -0.207 4.320 4.527 0.001 0.000 0.299 158 F C 1.325 176.983 175.800 -0.236 0.000 1.100 158 F CA 1.558 59.441 58.000 -0.195 0.000 1.226 158 F CB -0.239 38.530 39.000 -0.384 0.000 0.983 158 F HN -0.097 nan 8.300 nan 0.000 0.479 159 F N 0.515 120.596 119.950 0.219 0.000 2.661 159 F HA 0.031 4.559 4.527 0.001 0.000 0.298 159 F C 2.261 178.052 175.800 -0.015 0.000 1.137 159 F CA 0.847 58.911 58.000 0.107 0.000 1.454 159 F CB -0.818 38.333 39.000 0.252 0.000 1.103 159 F HN -0.075 nan 8.300 nan 0.000 0.577 160 K N 1.244 121.723 120.400 0.131 0.000 2.015 160 K HA -0.201 4.119 4.320 0.001 0.000 0.216 160 K C -0.655 175.962 176.600 0.027 0.000 1.052 160 K CA 1.996 58.336 56.287 0.088 0.000 0.937 160 K CB -1.272 31.266 32.500 0.063 0.000 0.719 160 K HN 0.120 nan 8.250 nan 0.000 0.446 161 P HA -0.108 nan 4.420 nan 0.000 0.221 161 P C 1.205 178.450 177.300 -0.092 0.000 1.150 161 P CA 1.577 64.643 63.100 -0.057 0.000 0.800 161 P CB -0.231 31.415 31.700 -0.090 0.000 0.787 162 T N -2.109 112.304 114.554 -0.235 0.000 2.995 162 T HA -0.047 4.304 4.350 0.001 0.000 0.269 162 T C 1.527 176.205 174.700 -0.037 0.000 1.091 162 T CA 1.325 63.109 62.100 -0.526 0.000 1.128 162 T CB -1.114 67.178 68.868 -0.959 0.000 0.891 162 T HN 0.085 nan 8.240 nan 0.000 0.492 163 V N -2.087 117.904 119.914 0.128 0.000 3.528 163 V HA 0.385 4.505 4.120 0.001 0.000 0.294 163 V C 0.757 176.960 176.094 0.182 0.000 1.404 163 V CA -0.696 61.727 62.300 0.206 0.000 1.065 163 V CB -0.771 31.159 31.823 0.179 0.000 0.904 163 V HN 0.471 nan 8.190 nan 0.000 0.435 164 Q N 1.522 121.414 119.800 0.152 0.000 2.300 164 Q HA 0.040 4.381 4.340 0.001 0.000 0.280 164 Q C 0.151 176.289 176.000 0.229 0.000 1.033 164 Q CA 0.830 56.727 55.803 0.157 0.000 0.903 164 Q CB 0.123 28.931 28.738 0.116 0.000 1.195 164 Q HN 0.591 nan 8.270 nan 0.000 0.386 165 D N 2.101 122.630 120.400 0.215 0.000 2.811 165 D HA -0.169 4.472 4.640 0.001 0.000 0.231 165 D C 0.016 176.523 176.300 0.345 0.000 1.157 165 D CA 1.252 55.403 54.000 0.251 0.000 0.716 165 D CB -1.481 39.456 40.800 0.228 0.000 1.077 165 D HN 0.726 nan 8.370 nan 0.000 0.428 166 G N 0.360 109.327 108.800 0.278 0.000 2.554 166 G HA2 0.053 4.014 3.960 0.001 0.000 0.238 166 G HA3 0.053 4.014 3.960 0.001 0.000 0.238 166 G C 0.711 175.710 174.900 0.164 0.000 1.259 166 G CA -0.293 44.953 45.100 0.244 0.000 0.843 166 G HN 0.135 nan 8.290 nan 0.000 0.582 167 N N 0.451 119.188 118.700 0.062 0.000 3.111 167 N HA 0.059 4.800 4.740 0.001 0.000 0.302 167 N C 0.263 175.568 175.510 -0.341 0.000 1.317 167 N CA -0.126 52.846 53.050 -0.129 0.000 1.151 167 N CB -0.272 38.094 38.487 -0.201 0.000 1.456 167 N HN 0.251 nan 8.380 nan 0.000 0.547 168 S N -0.645 115.002 115.700 -0.088 0.000 2.601 168 S HA 0.425 4.896 4.470 0.001 0.000 0.271 168 S C -0.056 174.459 174.600 -0.143 0.000 1.305 168 S CA -0.531 57.555 58.200 -0.189 0.000 1.022 168 S CB 1.814 64.877 63.200 -0.228 0.000 0.940 168 S HN 0.042 nan 8.310 nan 0.000 0.525 169 V N 3.009 122.746 119.914 -0.294 0.000 2.577 169 V HA 0.372 4.493 4.120 0.001 0.000 0.303 169 V C -0.837 175.254 176.094 -0.006 0.000 1.042 169 V CA -0.764 61.528 62.300 -0.013 0.000 0.872 169 V CB 1.699 33.494 31.823 -0.047 0.000 0.998 169 V HN 0.692 nan 8.190 nan 0.000 0.423 170 L N 5.764 127.174 121.223 0.313 0.000 2.260 170 L HA 0.578 4.919 4.340 0.001 0.000 0.289 170 L C 0.069 177.236 176.870 0.495 0.000 1.057 170 L CA 0.155 55.252 54.840 0.430 0.000 0.811 170 L CB 0.805 43.202 42.059 0.563 0.000 1.184 170 L HN 0.737 nan 8.230 nan 0.000 0.429 171 R N 5.682 126.497 120.500 0.524 0.000 2.346 171 R HA 0.626 4.967 4.340 0.001 0.000 0.311 171 R C -1.595 174.981 176.300 0.460 0.000 0.983 171 R CA -0.657 55.805 56.100 0.603 0.000 0.880 171 R CB 0.808 31.577 30.300 0.781 0.000 1.100 171 R HN 0.753 nan 8.270 nan 0.000 0.453 172 L N 5.596 127.105 121.223 0.476 0.000 2.296 172 L HA 0.496 4.837 4.340 0.001 0.000 0.286 172 L C -0.906 176.278 176.870 0.523 0.000 1.023 172 L CA -1.088 54.060 54.840 0.513 0.000 0.812 172 L CB 1.482 43.869 42.059 0.548 0.000 1.223 172 L HN 0.472 nan 8.230 nan 0.000 0.421 173 L N 3.702 125.121 121.223 0.327 0.000 2.385 173 L HA 0.515 4.856 4.340 0.001 0.000 0.273 173 L C -0.973 175.821 176.870 -0.126 0.000 0.990 173 L CA -0.114 54.678 54.840 -0.079 0.000 0.821 173 L CB 1.679 43.673 42.059 -0.108 0.000 1.279 173 L HN 0.577 nan 8.230 nan 0.000 0.412 174 H N 4.133 122.784 119.070 -0.698 0.000 2.689 174 H HA 0.362 4.918 4.556 0.001 0.000 0.346 174 H C -1.788 173.184 175.328 -0.593 0.000 1.037 174 H CA -0.614 55.012 56.048 -0.704 0.000 1.234 174 H CB 1.220 30.364 29.762 -1.031 0.000 1.572 174 H HN 0.656 nan 8.280 nan 0.000 0.524 175 Y N 6.487 126.410 120.300 -0.628 0.000 2.434 175 Y HA 0.216 4.767 4.550 0.001 0.000 0.341 175 Y C -2.023 173.448 175.900 -0.714 0.000 0.965 175 Y CA -2.084 55.686 58.100 -0.550 0.000 1.205 175 Y CB 1.176 39.459 38.460 -0.294 0.000 1.121 175 Y HN 0.532 nan 8.280 nan 0.000 0.507 176 P HA 0.070 nan 4.420 nan 0.000 0.272 176 P C -2.674 174.525 177.300 -0.169 0.000 1.223 176 P CA -1.593 61.288 63.100 -0.366 0.000 0.784 176 P CB 0.565 32.095 31.700 -0.283 0.000 0.923 177 P HA 0.168 nan 4.420 nan 0.000 0.276 177 P C -0.447 176.786 177.300 -0.112 0.000 1.230 177 P CA 0.211 63.267 63.100 -0.072 0.000 0.776 177 P CB 0.454 32.139 31.700 -0.026 0.000 0.888 178 I N 1.198 121.693 120.570 -0.124 0.000 2.545 178 I HA 0.407 4.578 4.170 0.001 0.000 0.292 178 I C -2.448 173.600 176.117 -0.115 0.000 1.040 178 I CA -3.141 58.057 61.300 -0.170 0.000 1.068 178 I CB 1.652 39.499 38.000 -0.255 0.000 1.251 178 I HN 0.147 nan 8.210 nan 0.000 0.424 179 P HA 0.326 nan 4.420 nan 0.000 0.220 179 P C -0.613 176.660 177.300 -0.046 0.000 1.806 179 P CA 0.204 63.266 63.100 -0.064 0.000 0.976 179 P CB 0.096 31.762 31.700 -0.055 0.000 1.952 180 K N 0.923 121.300 120.400 -0.037 0.000 2.589 180 K HA 0.225 4.546 4.320 0.001 0.000 0.265 180 K C -1.560 175.044 176.600 0.007 0.000 0.935 180 K CA -0.618 55.669 56.287 0.001 0.000 0.850 180 K CB 1.694 34.221 32.500 0.046 0.000 1.372 180 K HN -0.163 nan 8.250 nan 0.000 0.420 181 D N 2.202 122.609 120.400 0.012 0.000 2.304 181 D HA 0.284 4.925 4.640 0.001 0.000 0.250 181 D C -0.268 176.043 176.300 0.019 0.000 1.107 181 D CA -0.028 53.973 54.000 0.003 0.000 0.885 181 D CB 1.636 42.433 40.800 -0.005 0.000 1.192 181 D HN 0.621 nan 8.370 nan 0.000 0.436 182 A N 1.427 124.250 122.820 0.005 0.000 2.293 182 A HA 0.778 5.099 4.320 0.001 0.000 0.302 182 A C 0.636 178.214 177.584 -0.010 0.000 1.119 182 A CA 0.651 52.694 52.037 0.010 0.000 0.823 182 A CB 0.697 19.697 19.000 0.000 0.000 1.097 182 A HN 0.918 nan 8.150 nan 0.000 0.491 187 A N 1.416 124.233 122.820 -0.006 0.000 2.273 187 A HA 0.716 5.037 4.320 0.001 0.000 0.315 187 A C 0.748 178.381 177.584 0.083 0.000 1.256 187 A CA -0.113 51.990 52.037 0.109 0.000 0.851 187 A CB 0.673 19.781 19.000 0.181 0.000 1.172 187 A HN 1.522 nan 8.150 nan 0.000 0.508 188 G N 1.301 110.156 108.800 0.091 0.000 2.554 188 G HA2 0.527 4.488 3.960 0.001 0.000 0.238 188 G HA3 0.527 4.488 3.960 0.001 0.000 0.238 188 G C 0.575 175.558 174.900 0.139 0.000 1.259 188 G CA 0.216 45.359 45.100 0.072 0.000 0.843 188 G HN 1.574 nan 8.290 nan 0.000 0.582 189 A N 1.408 124.293 122.820 0.108 0.000 2.546 189 A HA 0.558 4.879 4.320 0.001 0.000 0.243 189 A C 0.327 178.024 177.584 0.189 0.000 1.063 189 A CA 0.663 52.801 52.037 0.169 0.000 0.757 189 A CB -0.288 18.886 19.000 0.291 0.000 0.991 189 A HN 1.592 nan 8.150 nan 0.000 0.503 190 H N -0.972 118.088 119.070 -0.016 0.000 2.967 190 H HA 0.704 5.261 4.556 0.001 0.000 0.318 190 H C -0.232 175.010 175.328 -0.143 0.000 1.375 190 H CA -0.356 55.657 56.048 -0.058 0.000 1.132 190 H CB 0.679 30.406 29.762 -0.059 0.000 1.848 190 H HN 0.848 nan 8.280 nan 0.000 0.524 191 G N -0.082 108.678 108.800 -0.067 0.000 2.568 191 G HA2 0.462 4.423 3.960 0.001 0.000 0.313 191 G HA3 0.462 4.423 3.960 0.001 0.000 0.313 191 G C -1.289 173.752 174.900 0.237 0.000 1.227 191 G CA -0.795 44.312 45.100 0.013 0.000 0.979 191 G HN 0.638 nan 8.290 nan 0.000 0.486 192 D N -0.216 120.346 120.400 0.270 0.000 2.181 192 D HA 0.264 4.905 4.640 0.001 0.000 0.248 192 D C 1.488 177.860 176.300 0.119 0.000 1.020 192 D CA -0.435 53.719 54.000 0.257 0.000 0.891 192 D CB 2.101 43.087 40.800 0.311 0.000 1.187 192 D HN 0.349 nan 8.370 nan 0.000 0.443 193 I N -1.145 119.457 120.570 0.054 0.000 3.728 193 I HA 0.076 4.247 4.170 0.001 0.000 0.307 193 I C 0.674 176.793 176.117 0.004 0.000 1.276 193 I CA -0.262 61.065 61.300 0.045 0.000 1.285 193 I CB -0.121 37.873 38.000 -0.010 0.000 1.038 193 I HN 0.120 nan 8.210 nan 0.000 0.445 194 N N 1.316 119.910 118.700 -0.176 0.000 2.562 194 N HA 0.173 4.914 4.740 0.001 0.000 0.299 194 N C 0.527 175.804 175.510 -0.388 0.000 1.344 194 N CA 0.032 52.792 53.050 -0.483 0.000 0.914 194 N CB -0.075 37.882 38.487 -0.884 0.000 1.101 194 N HN -0.089 nan 8.380 nan 0.000 0.527 195 T N 0.064 114.299 114.554 -0.532 0.000 2.815 195 T HA 0.241 4.592 4.350 0.001 0.000 0.244 195 T C 0.919 175.348 174.700 -0.452 0.000 1.040 195 T CA 0.846 62.571 62.100 -0.626 0.000 1.176 195 T CB -0.195 68.078 68.868 -0.991 0.000 0.880 195 T HN 0.665 nan 8.240 nan 0.000 0.414 196 I N -0.665 119.675 120.570 -0.383 0.000 2.969 196 I HA 0.659 4.829 4.170 0.001 0.000 0.307 196 I C -1.462 174.526 176.117 -0.214 0.000 1.149 196 I CA -1.014 60.097 61.300 -0.314 0.000 1.008 196 I CB 2.692 40.485 38.000 -0.344 0.000 1.232 196 I HN -0.158 nan 8.210 nan 0.000 0.435 197 T N 4.849 119.282 114.554 -0.201 0.000 2.829 197 T HA 0.698 5.049 4.350 0.001 0.000 0.280 197 T C -0.624 173.975 174.700 -0.169 0.000 0.999 197 T CA -0.410 61.562 62.100 -0.215 0.000 0.983 197 T CB 1.628 70.362 68.868 -0.223 0.000 0.968 197 T HN 0.366 nan 8.240 nan 0.000 0.446 198 L N 3.547 124.695 121.223 -0.126 0.000 2.325 198 L HA 0.630 4.971 4.340 0.001 0.000 0.281 198 L C -0.894 175.935 176.870 -0.068 0.000 1.004 198 L CA -0.647 54.154 54.840 -0.067 0.000 0.823 198 L CB 1.516 43.546 42.059 -0.048 0.000 1.236 198 L HN 0.408 nan 8.230 nan 0.000 0.415 199 L N 4.710 125.917 121.223 -0.026 0.000 2.342 199 L HA 0.572 4.913 4.340 0.001 0.000 0.276 199 L C -0.707 176.188 176.870 0.042 0.000 0.997 199 L CA -0.086 54.761 54.840 0.011 0.000 0.838 199 L CB 1.094 43.183 42.059 0.050 0.000 1.224 199 L HN 0.429 nan 8.230 nan 0.000 0.416 200 L N 4.755 125.999 121.223 0.036 0.000 2.466 200 L HA 0.472 4.812 4.340 0.001 0.000 0.257 200 L C 1.378 178.309 176.870 0.102 0.000 1.189 200 L CA 0.342 55.224 54.840 0.069 0.000 0.813 200 L CB 0.564 42.645 42.059 0.038 0.000 1.118 200 L HN 0.889 nan 8.230 nan 0.000 0.471 201 G N 0.966 109.839 108.800 0.121 0.000 2.179 201 G HA2 -0.293 3.668 3.960 0.001 0.000 0.257 201 G HA3 -0.293 3.668 3.960 0.001 0.000 0.257 201 G C 0.748 175.706 174.900 0.097 0.000 1.010 201 G CA 0.371 45.538 45.100 0.113 0.000 0.736 201 G HN 0.914 nan 8.290 nan 0.000 0.513 202 A N 0.015 122.887 122.820 0.087 0.000 2.235 202 A HA 0.365 4.686 4.320 0.001 0.000 0.208 202 A C 1.401 179.013 177.584 0.046 0.000 1.172 202 A CA 1.120 53.198 52.037 0.069 0.000 0.786 202 A CB -0.158 18.883 19.000 0.069 0.000 0.804 202 A HN 0.960 nan 8.150 nan 0.000 0.479 203 E N 1.156 121.384 120.200 0.047 0.000 2.558 203 E HA -0.068 4.283 4.350 0.001 0.000 0.255 203 E C -0.738 175.876 176.600 0.023 0.000 0.968 203 E CA 0.257 56.675 56.400 0.030 0.000 0.939 203 E CB 0.123 29.842 29.700 0.031 0.000 0.921 203 E HN 0.309 nan 8.360 nan 0.000 0.477 204 E N 1.743 121.949 120.200 0.009 0.000 2.539 204 E HA -0.211 4.140 4.350 0.001 0.000 0.253 204 E C 0.768 177.367 176.600 -0.002 0.000 1.145 204 E CA 1.210 57.610 56.400 0.000 0.000 0.738 204 E CB -1.941 27.761 29.700 0.004 0.000 1.308 204 E HN 0.855 nan 8.360 nan 0.000 0.409 205 G N -0.615 108.185 108.800 0.001 0.000 3.088 205 G HA2 0.306 4.266 3.960 0.001 0.000 0.217 205 G HA3 0.306 4.266 3.960 0.001 0.000 0.217 205 G C 1.152 176.036 174.900 -0.027 0.000 1.159 205 G CA 0.717 45.815 45.100 -0.003 0.000 0.760 205 G HN 0.805 nan 8.290 nan 0.000 0.550 206 G N -0.520 108.261 108.800 -0.033 0.000 2.143 206 G HA2 -0.226 3.734 3.960 0.001 0.000 0.248 206 G HA3 -0.226 3.734 3.960 0.001 0.000 0.248 206 G C 0.279 175.151 174.900 -0.046 0.000 0.991 206 G CA 0.245 45.314 45.100 -0.052 0.000 0.689 206 G HN 0.757 nan 8.290 nan 0.000 0.522 207 L N 0.883 122.093 121.223 -0.022 0.000 2.410 207 L HA 0.653 4.993 4.340 0.001 0.000 0.273 207 L C 0.270 177.114 176.870 -0.043 0.000 1.152 207 L CA 0.096 54.931 54.840 -0.008 0.000 0.855 207 L CB 0.481 42.545 42.059 0.008 0.000 1.129 207 L HN 0.322 nan 8.230 nan 0.000 0.463 208 E N 3.477 123.671 120.200 -0.010 0.000 2.314 208 E HA 0.471 4.822 4.350 0.001 0.000 0.272 208 E C -1.649 175.046 176.600 0.159 0.000 0.884 208 E CA -0.904 55.528 56.400 0.053 0.000 0.753 208 E CB 2.738 32.506 29.700 0.113 0.000 1.213 208 E HN 0.437 nan 8.360 nan 0.000 0.432 209 V N 3.225 123.170 119.914 0.051 0.000 2.513 209 V HA 0.345 4.466 4.120 0.001 0.000 0.299 209 V C -0.937 175.167 176.094 0.017 0.000 1.035 209 V CA -0.823 61.477 62.300 -0.001 0.000 0.889 209 V CB 1.496 33.103 31.823 -0.360 0.000 0.988 209 V HN 0.550 nan 8.190 nan 0.000 0.440 210 L N 5.947 127.038 121.223 -0.220 0.000 2.369 210 L HA 0.421 4.762 4.340 0.001 0.000 0.279 210 L C 0.159 176.863 176.870 -0.277 0.000 1.108 210 L CA 0.510 54.940 54.840 -0.684 0.000 0.852 210 L CB 0.618 42.086 42.059 -0.984 0.000 1.169 210 L HN 0.790 nan 8.230 nan 0.000 0.452 211 D N 2.984 123.253 120.400 -0.219 0.000 2.377 211 D HA 0.135 4.776 4.640 0.001 0.000 0.245 211 D C 1.139 177.384 176.300 -0.090 0.000 1.196 211 D CA -0.116 53.850 54.000 -0.057 0.000 0.962 211 D CB 1.010 41.813 40.800 0.006 0.000 1.127 211 D HN 0.515 nan 8.370 nan 0.000 0.471 212 R N 0.119 120.597 120.500 -0.037 0.000 2.127 212 R HA -0.139 4.201 4.340 0.001 0.000 0.238 212 R C 0.946 177.213 176.300 -0.056 0.000 1.134 212 R CA 1.531 57.605 56.100 -0.044 0.000 0.975 212 R CB -0.186 30.096 30.300 -0.030 0.000 0.865 212 R HN 0.516 nan 8.270 nan 0.000 0.447 213 D N -0.946 119.420 120.400 -0.056 0.000 2.328 213 D HA 0.029 4.670 4.640 0.001 0.000 0.226 213 D C 1.043 177.296 176.300 -0.079 0.000 1.066 213 D CA 0.736 54.705 54.000 -0.052 0.000 0.861 213 D CB 0.217 40.998 40.800 -0.031 0.000 0.912 213 D HN 0.288 nan 8.370 nan 0.000 0.521 214 G N 0.029 108.746 108.800 -0.138 0.000 2.159 214 G HA2 -0.293 3.667 3.960 0.001 0.000 0.256 214 G HA3 -0.293 3.667 3.960 0.001 0.000 0.256 214 G C 0.014 174.759 174.900 -0.258 0.000 0.977 214 G CA 0.010 44.985 45.100 -0.208 0.000 0.652 214 G HN 0.473 nan 8.290 nan 0.000 0.531 215 Q N -1.005 118.679 119.800 -0.193 0.000 2.259 215 Q HA 0.438 4.779 4.340 0.001 0.000 0.249 215 Q C -0.394 175.473 176.000 -0.221 0.000 0.914 215 Q CA -0.576 55.151 55.803 -0.126 0.000 0.904 215 Q CB 0.861 29.582 28.738 -0.028 0.000 1.213 215 Q HN 0.403 nan 8.270 nan 0.000 0.428 216 W N 3.329 124.628 121.300 -0.002 0.000 2.335 216 W HA 0.316 4.977 4.660 0.001 0.000 0.306 216 W C -0.527 175.969 176.519 -0.039 0.000 1.216 216 W CA -0.342 56.992 57.345 -0.018 0.000 1.237 216 W CB 0.475 29.924 29.460 -0.018 0.000 1.243 216 W HN 0.314 nan 8.180 nan 0.000 0.493 217 L N 7.163 128.472 121.223 0.144 0.000 2.296 217 L HA 0.433 4.773 4.340 0.001 0.000 0.286 217 L C -1.884 174.978 176.870 -0.013 0.000 1.023 217 L CA -2.361 52.491 54.840 0.019 0.000 0.812 217 L CB 1.172 43.182 42.059 -0.081 0.000 1.223 217 L HN 0.084 nan 8.230 nan 0.000 0.421 218 P HA 0.180 nan 4.420 nan 0.000 0.276 218 P C -0.669 176.561 177.300 -0.116 0.000 1.230 218 P CA 0.085 63.152 63.100 -0.055 0.000 0.776 218 P CB 0.988 32.664 31.700 -0.039 0.000 0.888 219 I N 3.284 123.777 120.570 -0.129 0.000 2.405 219 I HA 0.254 4.425 4.170 0.001 0.000 0.280 219 I C 0.391 176.462 176.117 -0.078 0.000 1.027 219 I CA -0.232 60.981 61.300 -0.145 0.000 1.161 219 I CB 0.677 38.544 38.000 -0.221 0.000 1.300 219 I HN 0.209 nan 8.210 nan 0.000 0.463 220 N N 8.644 127.307 118.700 -0.061 0.000 2.804 220 N HA 0.369 5.110 4.740 0.001 0.000 0.251 220 N C -2.689 172.807 175.510 -0.023 0.000 1.250 220 N CA -1.752 51.278 53.050 -0.034 0.000 0.820 220 N CB 1.436 39.904 38.487 -0.032 0.000 1.156 220 N HN 0.203 nan 8.380 nan 0.000 0.512 221 P HA 0.429 nan 4.420 nan 0.000 0.278 221 P C -2.754 174.547 177.300 0.001 0.000 1.266 221 P CA -1.171 61.926 63.100 -0.004 0.000 0.807 221 P CB 0.381 32.089 31.700 0.014 0.000 1.094 222 P HA 0.266 nan 4.420 nan 0.000 0.273 222 P C -2.432 174.869 177.300 0.002 0.000 1.250 222 P CA -1.514 61.584 63.100 -0.004 0.000 0.793 222 P CB -1.495 30.198 31.700 -0.013 0.000 1.011 223 P HA 0.074 nan 4.420 nan 0.000 0.270 223 P C 0.687 177.969 177.300 -0.030 0.000 1.227 223 P CA 0.907 64.011 63.100 0.008 0.000 0.788 223 P CB -0.147 31.557 31.700 0.008 0.000 0.926 224 G N -0.620 108.169 108.800 -0.019 0.000 2.221 224 G HA2 -0.219 3.742 3.960 0.001 0.000 0.265 224 G HA3 -0.219 3.742 3.960 0.001 0.000 0.265 224 G C -0.032 174.670 174.900 -0.330 0.000 1.041 224 G CA -0.111 44.863 45.100 -0.211 0.000 0.807 224 G HN 0.674 nan 8.290 nan 0.000 0.502 225 C N -0.879 118.451 119.300 0.050 0.000 2.719 225 C HA 0.853 5.313 4.460 0.001 0.000 0.327 225 C C 0.480 175.652 174.990 0.304 0.000 1.238 225 C CA -1.010 58.090 59.018 0.137 0.000 1.727 225 C CB 1.754 29.533 27.740 0.066 0.000 2.256 225 C HN 0.467 nan 8.230 nan 0.000 0.489 226 L N 1.614 122.984 121.223 0.244 0.000 2.313 226 L HA 0.594 4.935 4.340 0.001 0.000 0.283 226 L C -0.652 176.279 176.870 0.102 0.000 1.013 226 L CA -0.376 54.547 54.840 0.139 0.000 0.816 226 L CB 1.511 43.616 42.059 0.077 0.000 1.236 226 L HN 0.389 nan 8.230 nan 0.000 0.419 227 V N 5.057 125.027 119.914 0.093 0.000 2.407 227 V HA 0.427 4.548 4.120 0.001 0.000 0.278 227 V C 0.069 176.222 176.094 0.098 0.000 1.037 227 V CA -0.227 62.144 62.300 0.117 0.000 0.900 227 V CB 1.480 33.393 31.823 0.151 0.000 0.983 227 V HN 0.481 nan 8.190 nan 0.000 0.459 228 I N 6.135 126.768 120.570 0.105 0.000 2.509 228 I HA 0.534 4.705 4.170 0.001 0.000 0.293 228 I C -0.361 175.734 176.117 -0.037 0.000 1.020 228 I CA -0.485 60.853 61.300 0.063 0.000 1.088 228 I CB 2.024 40.143 38.000 0.199 0.000 1.267 228 I HN 0.731 nan 8.210 nan 0.000 0.430 229 N N 6.185 124.683 118.700 -0.336 0.000 2.229 229 N HA 0.438 5.179 4.740 0.001 0.000 0.298 229 N C -1.103 174.137 175.510 -0.450 0.000 1.114 229 N CA -0.677 51.957 53.050 -0.694 0.000 0.776 229 N CB 2.176 39.682 38.487 -1.635 0.000 1.501 229 N HN 0.245 nan 8.380 nan 0.000 0.474 230 I N 0.853 121.179 120.570 -0.407 0.000 2.588 230 I HA 0.245 4.416 4.170 0.001 0.000 0.283 230 I C 1.367 177.356 176.117 -0.215 0.000 1.119 230 I CA 0.049 61.143 61.300 -0.343 0.000 1.419 230 I CB 0.242 38.094 38.000 -0.246 0.000 1.394 230 I HN 0.719 nan 8.210 nan 0.000 0.562 231 G N 4.578 113.263 108.800 -0.191 0.000 2.552 231 G HA2 0.413 4.374 3.960 0.001 0.000 0.324 231 G HA3 0.413 4.374 3.960 0.001 0.000 0.324 231 G C -0.396 174.472 174.900 -0.052 0.000 1.217 231 G CA -0.481 44.563 45.100 -0.093 0.000 0.989 231 G HN 0.496 nan 8.290 nan 0.000 0.490 235 E N 0.543 120.722 120.200 -0.035 0.000 2.070 235 E HA -0.313 4.037 4.350 0.001 0.000 0.197 235 E C 2.110 178.701 176.600 -0.015 0.000 1.004 235 E CA 2.036 58.439 56.400 0.006 0.000 0.805 235 E CB -0.023 29.699 29.700 0.037 0.000 0.744 235 E HN 0.464 nan 8.360 nan 0.000 0.451 236 R N 0.129 120.525 120.500 -0.173 0.000 2.075 236 R HA -0.149 4.192 4.340 0.001 0.000 0.232 236 R C 2.601 178.721 176.300 -0.299 0.000 1.126 236 R CA 1.228 57.031 56.100 -0.496 0.000 0.963 236 R CB -0.367 29.418 30.300 -0.858 0.000 0.858 236 R HN 0.276 nan 8.270 nan 0.000 0.435 237 L N 1.140 122.295 121.223 -0.115 0.000 2.079 237 L HA -0.140 4.201 4.340 0.001 0.000 0.210 237 L C 1.897 178.808 176.870 0.069 0.000 1.081 237 L CA 2.507 57.363 54.840 0.027 0.000 0.752 237 L CB -0.640 41.552 42.059 0.221 0.000 0.896 237 L HN 0.434 nan 8.230 nan 0.000 0.433 238 T N -3.661 110.943 114.554 0.083 0.000 3.235 238 T HA 0.106 4.457 4.350 0.001 0.000 0.251 238 T C 0.983 175.748 174.700 0.109 0.000 1.060 238 T CA 0.334 62.487 62.100 0.088 0.000 0.949 238 T CB -0.812 68.112 68.868 0.093 0.000 1.020 238 T HN 0.452 nan 8.240 nan 0.000 0.564 239 N N 2.219 121.020 118.700 0.169 0.000 2.721 239 N HA -0.254 4.487 4.740 0.001 0.000 0.249 239 N C -0.113 175.509 175.510 0.188 0.000 1.072 239 N CA 0.996 54.193 53.050 0.246 0.000 0.710 239 N CB -2.094 36.478 38.487 0.142 0.000 0.993 239 N HN 0.717 nan 8.380 nan 0.000 0.547 240 N N -3.352 115.464 118.700 0.194 0.000 2.828 240 N HA -0.201 4.540 4.740 0.001 0.000 0.248 240 N C 0.900 176.468 175.510 0.096 0.000 1.044 240 N CA 0.998 54.133 53.050 0.141 0.000 0.851 240 N CB -1.351 37.224 38.487 0.147 0.000 1.136 240 N HN 0.247 nan 8.380 nan 0.000 0.572 241 V N -0.111 119.856 119.914 0.090 0.000 2.343 241 V HA -0.135 3.986 4.120 0.001 0.000 0.247 241 V C 1.150 177.302 176.094 0.097 0.000 1.051 241 V CA 1.512 63.861 62.300 0.082 0.000 1.036 241 V CB -0.206 31.662 31.823 0.075 0.000 0.654 241 V HN 0.308 nan 8.190 nan 0.000 0.451 242 L N 2.894 124.172 121.223 0.092 0.000 2.265 242 L HA 0.384 4.724 4.340 0.001 0.000 0.289 242 L C -2.448 174.455 176.870 0.055 0.000 1.033 242 L CA -1.636 53.249 54.840 0.076 0.000 0.814 242 L CB 1.386 43.468 42.059 0.038 0.000 1.203 242 L HN 0.110 nan 8.230 nan 0.000 0.423 243 P HA 0.097 nan 4.420 nan 0.000 0.288 243 P C -0.675 176.662 177.300 0.062 0.000 1.267 243 P CA -0.509 62.634 63.100 0.072 0.000 0.815 243 P CB 1.868 33.617 31.700 0.083 0.000 0.989 244 S N 2.103 117.842 115.700 0.064 0.000 2.399 244 S HA 0.373 4.844 4.470 0.001 0.000 0.301 244 S C 0.236 174.909 174.600 0.121 0.000 1.093 244 S CA -0.294 57.945 58.200 0.064 0.000 1.077 244 S CB -0.770 62.469 63.200 0.065 0.000 0.980 244 S HN 0.550 nan 8.310 nan 0.000 0.494 245 T N 1.643 116.306 114.554 0.182 0.000 2.944 245 T HA 0.639 4.990 4.350 0.001 0.000 0.284 245 T C -0.073 174.831 174.700 0.340 0.000 1.010 245 T CA -0.844 61.404 62.100 0.246 0.000 1.025 245 T CB 1.126 70.176 68.868 0.304 0.000 1.079 245 T HN 0.302 nan 8.240 nan 0.000 0.516 246 V N 4.203 124.252 119.914 0.225 0.000 2.530 246 V HA 0.391 4.512 4.120 0.001 0.000 0.282 246 V C 0.308 176.593 176.094 0.319 0.000 1.048 246 V CA -0.387 62.014 62.300 0.168 0.000 0.997 246 V CB -0.096 31.777 31.823 0.082 0.000 0.987 246 V HN 1.107 nan 8.190 nan 0.000 0.477 247 H N 4.794 123.971 119.070 0.177 0.000 2.977 247 H HA 0.845 5.402 4.556 0.001 0.000 0.350 247 H C -0.745 174.699 175.328 0.194 0.000 1.238 247 H CA -1.316 54.889 56.048 0.260 0.000 1.124 247 H CB 2.237 32.119 29.762 0.199 0.000 1.866 247 H HN 0.697 nan 8.280 nan 0.000 0.550 248 R N -0.020 120.612 120.500 0.220 0.000 2.752 248 R HA 0.669 5.010 4.340 0.001 0.000 0.271 248 R C -2.006 174.307 176.300 0.021 0.000 1.026 248 R CA -1.058 55.055 56.100 0.020 0.000 0.901 248 R CB 1.649 31.755 30.300 -0.323 0.000 1.243 248 R HN 0.286 nan 8.270 nan 0.000 0.463 249 V N 2.029 121.937 119.914 -0.009 0.000 2.444 249 V HA 0.351 4.472 4.120 0.001 0.000 0.294 249 V C 0.339 176.359 176.094 -0.124 0.000 1.022 249 V CA -0.788 61.486 62.300 -0.044 0.000 0.850 249 V CB 1.460 33.281 31.823 -0.004 0.000 0.992 249 V HN 0.647 nan 8.190 nan 0.000 0.426 250 V N 1.774 121.600 119.914 -0.147 0.000 2.953 250 V HA 0.674 4.795 4.120 0.001 0.000 0.304 250 V C 0.621 176.631 176.094 -0.141 0.000 1.073 250 V CA -0.109 62.095 62.300 -0.159 0.000 1.064 250 V CB 0.740 32.465 31.823 -0.164 0.000 1.047 250 V HN 0.949 nan 8.190 nan 0.000 0.478 251 N N 2.650 121.271 118.700 -0.131 0.000 2.441 251 N HA 0.436 5.177 4.740 0.001 0.000 0.251 251 N C -1.621 173.826 175.510 -0.104 0.000 1.242 251 N CA -0.600 52.374 53.050 -0.126 0.000 0.898 251 N CB -0.784 37.645 38.487 -0.097 0.000 1.100 251 N HN 0.967 nan 8.380 nan 0.000 0.443 252 P HA 0.295 nan 4.420 nan 0.000 0.272 252 P C -2.442 174.824 177.300 -0.057 0.000 1.240 252 P CA -0.652 62.404 63.100 -0.075 0.000 0.791 252 P CB -0.317 31.340 31.700 -0.072 0.000 0.978 253 P HA 0.176 nan 4.420 nan 0.000 0.275 253 P C -1.939 175.343 177.300 -0.029 0.000 1.266 253 P CA -1.091 61.989 63.100 -0.034 0.000 0.793 253 P CB -1.053 30.631 31.700 -0.027 0.000 1.074 254 P HA -0.226 nan 4.420 nan 0.000 0.216 254 P C 1.464 178.754 177.300 -0.017 0.000 1.153 254 P CA 2.052 65.140 63.100 -0.020 0.000 0.858 254 P CB -0.448 31.243 31.700 -0.016 0.000 0.789 255 E N -0.823 119.368 120.200 -0.014 0.000 2.077 255 E HA -0.069 4.282 4.350 0.001 0.000 0.193 255 E C 2.487 179.082 176.600 -0.009 0.000 0.989 255 E CA 1.932 58.326 56.400 -0.010 0.000 0.800 255 E CB -0.699 28.996 29.700 -0.008 0.000 0.746 255 E HN 0.415 nan 8.360 nan 0.000 0.452 256 R N 0.938 121.430 120.500 -0.014 0.000 2.299 256 R HA 0.281 4.622 4.340 0.001 0.000 0.197 256 R C 1.499 177.788 176.300 -0.020 0.000 0.971 256 R CA 1.005 57.097 56.100 -0.013 0.000 1.030 256 R CB -1.551 28.739 30.300 -0.017 0.000 0.932 256 R HN 0.249 nan 8.270 nan 0.000 0.477 257 R N -0.011 120.473 120.500 -0.025 0.000 2.590 257 R HA 0.478 4.819 4.340 0.001 0.000 0.274 257 R C 1.660 177.948 176.300 -0.020 0.000 1.061 257 R CA 0.517 56.599 56.100 -0.030 0.000 1.081 257 R CB -0.574 29.707 30.300 -0.032 0.000 0.984 257 R HN 1.614 nan 8.270 nan 0.000 0.448 258 G N -1.639 107.148 108.800 -0.022 0.000 2.213 258 G HA2 0.116 4.077 3.960 0.001 0.000 0.226 258 G HA3 0.116 4.077 3.960 0.001 0.000 0.226 258 G C 0.461 175.365 174.900 0.007 0.000 0.992 258 G CA 0.307 45.401 45.100 -0.010 0.000 0.632 258 G HN 2.065 nan 8.290 nan 0.000 0.511 259 V N 1.324 121.243 119.914 0.009 0.000 2.407 259 V HA 0.770 4.891 4.120 0.001 0.000 0.278 259 V C -1.440 174.674 176.094 0.032 0.000 1.037 259 V CA -1.799 60.522 62.300 0.035 0.000 0.900 259 V CB 0.781 32.626 31.823 0.037 0.000 0.983 259 V HN 0.068 nan 8.190 nan 0.000 0.459 260 P HA 0.421 nan 4.420 nan 0.000 0.269 260 P C -0.805 176.491 177.300 -0.007 0.000 1.209 260 P CA -0.083 63.038 63.100 0.035 0.000 0.776 260 P CB 0.465 32.256 31.700 0.151 0.000 0.876 261 R N 1.787 122.219 120.500 -0.113 0.000 2.494 261 R HA 0.550 4.891 4.340 0.001 0.000 0.305 261 R C -0.832 175.365 176.300 -0.173 0.000 0.959 261 R CA -0.525 55.552 56.100 -0.039 0.000 0.864 261 R CB 1.234 31.528 30.300 -0.011 0.000 1.159 261 R HN 0.478 nan 8.270 nan 0.000 0.446 262 Y N 0.120 120.544 120.300 0.207 0.000 2.462 262 Y HA 0.465 5.016 4.550 0.001 0.000 0.346 262 Y C 0.146 176.153 175.900 0.179 0.000 0.976 262 Y CA -0.682 57.543 58.100 0.209 0.000 1.044 262 Y CB 2.528 41.108 38.460 0.200 0.000 1.230 262 Y HN 0.629 nan 8.280 nan 0.000 0.455 263 S N -0.627 115.271 115.700 0.331 0.000 2.556 263 S HA 0.675 5.146 4.470 0.001 0.000 0.271 263 S C -0.631 174.126 174.600 0.262 0.000 1.135 263 S CA -0.736 57.619 58.200 0.258 0.000 0.858 263 S CB 1.709 65.040 63.200 0.219 0.000 1.114 263 S HN 0.763 nan 8.310 nan 0.000 0.468 264 T N -0.966 113.715 114.554 0.211 0.000 3.585 264 T HA 0.477 4.827 4.350 0.001 0.000 0.252 264 T C -2.895 171.894 174.700 0.148 0.000 1.382 264 T CA -1.387 60.838 62.100 0.208 0.000 1.584 264 T CB 0.232 69.206 68.868 0.177 0.000 0.892 264 T HN 0.486 nan 8.240 nan 0.000 0.671 265 P HA 0.291 nan 4.420 nan 0.000 0.271 265 P C -0.935 176.295 177.300 -0.115 0.000 1.218 265 P CA -0.406 62.647 63.100 -0.077 0.000 0.780 265 P CB 0.597 32.161 31.700 -0.226 0.000 0.901 266 F N 3.158 122.890 119.950 -0.362 0.000 2.402 266 F HA 0.453 4.981 4.527 0.001 0.000 0.355 266 F C -0.980 174.585 175.800 -0.392 0.000 1.123 266 F CA -1.179 56.649 58.000 -0.287 0.000 1.021 266 F CB 0.551 39.396 39.000 -0.258 0.000 1.160 266 F HN 0.055 nan 8.300 nan 0.000 0.451 267 F N 7.700 127.322 119.950 -0.547 0.000 2.334 267 F HA 0.336 4.864 4.527 0.001 0.000 0.365 267 F C -0.101 175.392 175.800 -0.511 0.000 1.124 267 F CA -0.539 57.248 58.000 -0.355 0.000 1.166 267 F CB 0.705 39.637 39.000 -0.113 0.000 1.355 267 F HN 0.321 nan 8.300 nan 0.000 0.532 268 L N 4.743 125.802 121.223 -0.274 0.000 2.319 268 L HA 0.376 4.717 4.340 0.001 0.000 0.280 268 L C -0.729 176.066 176.870 -0.125 0.000 1.099 268 L CA -0.155 54.595 54.840 -0.149 0.000 0.828 268 L CB 0.160 42.230 42.059 0.018 0.000 1.150 268 L HN 0.540 nan 8.230 nan 0.000 0.442 269 H N 3.374 122.340 119.070 -0.173 0.000 2.621 269 H HA 0.434 4.991 4.556 0.001 0.000 0.360 269 H C -0.643 174.644 175.328 -0.068 0.000 1.163 269 H CA -0.440 55.519 56.048 -0.148 0.000 1.194 269 H CB 1.287 31.019 29.762 -0.049 0.000 1.649 269 H HN 0.331 nan 8.280 nan 0.000 0.532 270 F N 0.833 120.870 119.950 0.145 0.000 2.485 270 F HA 0.297 4.824 4.527 0.001 0.000 0.327 270 F C 1.192 177.083 175.800 0.153 0.000 1.203 270 F CA -0.398 57.668 58.000 0.109 0.000 1.295 270 F CB 0.188 39.278 39.000 0.150 0.000 1.191 270 F HN 0.602 nan 8.300 nan 0.000 0.588 271 A N 1.521 124.568 122.820 0.379 0.000 2.565 271 A HA 0.114 4.435 4.320 0.001 0.000 0.237 271 A C 1.314 179.033 177.584 0.225 0.000 1.053 271 A CA 0.295 52.535 52.037 0.339 0.000 0.755 271 A CB -0.231 19.008 19.000 0.398 0.000 0.980 271 A HN 0.824 nan 8.150 nan 0.000 0.506 272 S N 1.039 116.679 115.700 -0.100 0.000 2.387 272 S HA -0.177 4.293 4.470 0.001 0.000 0.230 272 S C 1.359 175.922 174.600 -0.063 0.000 1.035 272 S CA 1.814 59.887 58.200 -0.213 0.000 1.014 272 S CB -0.326 62.512 63.200 -0.603 0.000 0.836 272 S HN 0.971 nan 8.310 nan 0.000 0.466 273 D N -0.517 119.932 120.400 0.080 0.000 2.328 273 D HA -0.033 4.608 4.640 0.001 0.000 0.226 273 D C 0.137 176.536 176.300 0.165 0.000 1.066 273 D CA -0.352 53.743 54.000 0.158 0.000 0.861 273 D CB -0.651 40.322 40.800 0.289 0.000 0.912 273 D HN 0.410 nan 8.370 nan 0.000 0.521 274 Y N 2.222 122.549 120.300 0.046 0.000 2.496 274 Y HA 0.158 4.708 4.550 0.001 0.000 0.334 274 Y C 0.190 176.037 175.900 -0.089 0.000 1.080 274 Y CA -1.078 56.996 58.100 -0.043 0.000 1.355 274 Y CB 0.429 38.821 38.460 -0.113 0.000 1.193 274 Y HN -0.064 nan 8.280 nan 0.000 0.523 275 E N 7.167 127.003 120.200 -0.607 0.000 2.180 275 E HA 0.230 4.580 4.350 0.001 0.000 0.283 275 E C -0.881 175.140 176.600 -0.965 0.000 1.061 275 E CA -0.409 55.653 56.400 -0.563 0.000 0.861 275 E CB 0.312 29.816 29.700 -0.327 0.000 1.056 275 E HN 0.736 nan 8.360 nan 0.000 0.407 276 I N 5.667 125.855 120.570 -0.636 0.000 2.347 276 I HA 0.133 4.304 4.170 0.001 0.000 0.294 276 I C 0.295 176.238 176.117 -0.290 0.000 1.090 276 I CA 0.088 61.095 61.300 -0.487 0.000 1.314 276 I CB 0.344 38.155 38.000 -0.315 0.000 1.423 276 I HN 0.351 nan 8.210 nan 0.000 0.503 277 K N 5.312 125.575 120.400 -0.229 0.000 2.426 277 K HA 0.388 4.709 4.320 0.001 0.000 0.254 277 K C -0.539 176.042 176.600 -0.032 0.000 0.936 277 K CA -0.569 55.654 56.287 -0.107 0.000 0.801 277 K CB 1.498 33.935 32.500 -0.103 0.000 1.139 277 K HN 0.479 nan 8.250 nan 0.000 0.424 278 T N 4.333 118.897 114.554 0.015 0.000 2.905 278 T HA 0.016 4.367 4.350 0.001 0.000 0.299 278 T C 0.551 175.275 174.700 0.041 0.000 1.024 278 T CA 0.018 62.152 62.100 0.057 0.000 1.151 278 T CB 0.012 68.948 68.868 0.114 0.000 0.987 278 T HN 0.420 nan 8.240 nan 0.000 0.535 279 L N 3.921 125.165 121.223 0.036 0.000 2.513 279 L HA 0.022 4.363 4.340 0.001 0.000 0.272 279 L C 1.927 178.799 176.870 0.003 0.000 1.187 279 L CA -0.411 54.431 54.840 0.003 0.000 0.895 279 L CB 0.410 42.441 42.059 -0.048 0.000 1.147 279 L HN 0.656 nan 8.230 nan 0.000 0.483 280 Q N 2.410 122.210 119.800 -0.001 0.000 2.224 280 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 280 Q C 1.622 177.616 176.000 -0.010 0.000 0.970 280 Q CA 1.285 57.088 55.803 -0.000 0.000 0.865 280 Q CB -0.148 28.591 28.738 0.001 0.000 0.922 280 Q HN 0.809 nan 8.270 nan 0.000 0.445 281 N N -0.704 117.980 118.700 -0.026 0.000 2.550 281 N HA -0.083 4.658 4.740 0.001 0.000 0.186 281 N C 0.937 176.430 175.510 -0.028 0.000 1.110 281 N CA 0.518 53.548 53.050 -0.034 0.000 0.912 281 N CB -0.636 37.820 38.487 -0.052 0.000 0.968 281 N HN 0.056 nan 8.380 nan 0.000 0.448 282 C N 0.276 119.567 119.300 -0.014 0.000 2.754 282 C HA 0.385 4.846 4.460 0.001 0.000 0.276 282 C C 0.460 175.459 174.990 0.015 0.000 1.264 282 C CA -0.636 58.385 59.018 0.004 0.000 1.700 282 C CB -0.900 26.855 27.740 0.024 0.000 1.885 282 C HN 0.122 nan 8.230 nan 0.000 0.607 283 V N 2.296 122.214 119.914 0.008 0.000 2.347 283 V HA 0.582 4.703 4.120 0.001 0.000 0.280 283 V C 0.307 176.400 176.094 -0.002 0.000 1.021 283 V CA 0.219 62.524 62.300 0.007 0.000 0.847 283 V CB 1.397 33.226 31.823 0.010 0.000 0.990 283 V HN 0.553 nan 8.190 nan 0.000 0.444 284 T N 1.518 116.069 114.554 -0.005 0.000 2.838 284 T HA 0.692 5.043 4.350 0.001 0.000 0.292 284 T C 1.090 175.785 174.700 -0.009 0.000 1.113 284 T CA 0.022 62.117 62.100 -0.008 0.000 1.008 284 T CB 1.948 70.811 68.868 -0.009 0.000 1.259 284 T HN 0.567 nan 8.240 nan 0.000 0.520 285 A N 0.868 123.682 122.820 -0.010 0.000 1.917 285 A HA -0.115 4.206 4.320 0.001 0.000 0.219 285 A C 2.100 179.677 177.584 -0.011 0.000 1.182 285 A CA 1.902 53.933 52.037 -0.010 0.000 0.633 285 A CB -0.869 18.126 19.000 -0.009 0.000 0.819 285 A HN 0.913 nan 8.150 nan 0.000 0.448 286 E N -0.713 119.480 120.200 -0.010 0.000 2.299 286 E HA -0.048 4.303 4.350 0.001 0.000 0.193 286 E C 0.114 176.708 176.600 -0.011 0.000 0.998 286 E CA 0.716 57.110 56.400 -0.010 0.000 0.851 286 E CB -0.388 29.307 29.700 -0.008 0.000 0.795 286 E HN 0.525 nan 8.360 nan 0.000 0.492 287 N N 1.784 120.478 118.700 -0.010 0.000 2.791 287 N HA 0.190 4.931 4.740 0.001 0.000 0.265 287 N C -2.776 172.726 175.510 -0.014 0.000 1.580 287 N CA -2.227 50.818 53.050 -0.010 0.000 0.809 287 N CB 1.001 39.488 38.487 0.001 0.000 1.178 287 N HN -0.175 nan 8.380 nan 0.000 0.499 288 P HA 0.064 nan 4.420 nan 0.000 0.271 288 P C -0.371 176.905 177.300 -0.041 0.000 1.233 288 P CA -0.142 62.941 63.100 -0.027 0.000 0.789 288 P CB 0.672 32.353 31.700 -0.032 0.000 0.951 289 D N 0.983 121.363 120.400 -0.032 0.000 2.412 289 D HA -0.033 4.608 4.640 0.001 0.000 0.257 289 D C 1.064 177.292 176.300 -0.120 0.000 1.217 289 D CA 0.360 54.340 54.000 -0.033 0.000 0.897 289 D CB 0.282 41.082 40.800 0.000 0.000 1.132 289 D HN 0.184 nan 8.370 nan 0.000 0.493 290 R N 2.854 123.192 120.500 -0.270 0.000 2.299 290 R HA -0.027 4.313 4.340 0.001 0.000 0.197 290 R C -0.014 175.826 176.300 -0.768 0.000 0.971 290 R CA 0.513 56.257 56.100 -0.595 0.000 1.030 290 R CB 0.288 30.049 30.300 -0.899 0.000 0.932 290 R HN 0.467 nan 8.270 nan 0.000 0.477 291 Y N 0.064 120.372 120.300 0.014 0.000 2.511 291 Y HA 0.270 4.821 4.550 0.001 0.000 0.356 291 Y C -1.800 174.102 175.900 0.003 0.000 1.002 291 Y CA -2.728 55.380 58.100 0.014 0.000 1.127 291 Y CB 0.917 39.383 38.460 0.009 0.000 1.137 291 Y HN -0.060 nan 8.280 nan 0.000 0.652 292 P HA -0.130 nan 4.420 nan 0.000 0.222 292 P C -0.193 177.138 177.300 0.052 0.000 1.147 292 P CA 1.119 64.247 63.100 0.047 0.000 0.790 292 P CB 0.649 32.359 31.700 0.016 0.000 0.780 293 E N 0.676 120.918 120.200 0.071 0.000 2.109 293 E HA 0.252 4.602 4.350 0.001 0.000 0.278 293 E C 0.404 177.038 176.600 0.058 0.000 0.954 293 E CA -0.475 55.957 56.400 0.054 0.000 0.779 293 E CB 1.000 30.731 29.700 0.052 0.000 1.093 293 E HN 0.128 nan 8.360 nan 0.000 0.401 294 S N 3.529 119.239 115.700 0.017 0.000 2.596 294 S HA 0.436 4.906 4.470 0.001 0.000 0.260 294 S C 0.115 174.701 174.600 -0.023 0.000 1.336 294 S CA -0.596 57.590 58.200 -0.023 0.000 0.993 294 S CB 0.895 64.058 63.200 -0.062 0.000 0.923 294 S HN 0.566 nan 8.310 nan 0.000 0.567 295 I N 0.583 121.117 120.570 -0.060 0.000 2.775 295 I HA 0.343 4.514 4.170 0.001 0.000 0.295 295 I C -0.158 175.921 176.117 -0.063 0.000 1.287 295 I CA -0.512 60.775 61.300 -0.021 0.000 1.029 295 I CB 2.237 40.274 38.000 0.061 0.000 1.282 295 I HN 1.068 nan 8.210 nan 0.000 0.426 296 T N 3.339 117.874 114.554 -0.031 0.000 2.860 296 T HA 0.412 4.763 4.350 0.001 0.000 0.299 296 T C 1.195 175.924 174.700 0.048 0.000 1.045 296 T CA 0.113 62.192 62.100 -0.035 0.000 1.071 296 T CB 1.620 70.475 68.868 -0.023 0.000 0.985 296 T HN 0.725 nan 8.240 nan 0.000 0.537 297 A N 1.015 123.892 122.820 0.096 0.000 1.940 297 A HA -0.099 4.222 4.320 0.001 0.000 0.219 297 A C 2.026 179.732 177.584 0.203 0.000 1.176 297 A CA 2.063 54.237 52.037 0.230 0.000 0.631 297 A CB -1.210 18.010 19.000 0.366 0.000 0.814 297 A HN 1.007 nan 8.150 nan 0.000 0.446 298 D N -0.918 119.529 120.400 0.078 0.000 2.149 298 D HA -0.110 4.531 4.640 0.001 0.000 0.201 298 D C 1.947 178.256 176.300 0.016 0.000 0.972 298 D CA 1.145 55.148 54.000 0.005 0.000 0.835 298 D CB -0.019 40.674 40.800 -0.179 0.000 0.966 298 D HN 0.362 nan 8.370 nan 0.000 0.476 299 E N -0.467 119.749 120.200 0.026 0.000 2.106 299 E HA -0.158 4.193 4.350 0.001 0.000 0.192 299 E C 1.886 178.534 176.600 0.081 0.000 0.984 299 E CA 0.400 56.818 56.400 0.029 0.000 0.806 299 E CB -0.391 29.323 29.700 0.023 0.000 0.750 299 E HN 0.410 nan 8.360 nan 0.000 0.458 300 F N 1.270 121.215 119.950 -0.008 0.000 2.146 300 F HA -0.183 4.345 4.527 0.002 0.000 0.298 300 F C 2.181 177.984 175.800 0.005 0.000 1.096 300 F CA 0.752 58.752 58.000 0.001 0.000 1.275 300 F CB -0.199 38.809 39.000 0.013 0.000 1.008 300 F HN 0.003 nan 8.300 nan 0.000 0.480 301 L N 0.801 122.096 121.223 0.120 0.000 1.989 301 L HA -0.255 4.086 4.340 0.001 0.000 0.211 301 L C 2.337 179.158 176.870 -0.082 0.000 1.071 301 L CA 1.997 56.850 54.840 0.022 0.000 0.749 301 L CB -1.165 40.959 42.059 0.108 0.000 0.890 301 L HN 0.273 nan 8.230 nan 0.000 0.431 302 Q N -1.167 118.599 119.800 -0.058 0.000 2.084 302 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 302 Q C 2.233 178.168 176.000 -0.108 0.000 0.978 302 Q CA 1.885 57.644 55.803 -0.075 0.000 0.844 302 Q CB -0.269 28.436 28.738 -0.055 0.000 0.898 302 Q HN 0.673 nan 8.270 nan 0.000 0.426 303 Q N 0.477 120.196 119.800 -0.136 0.000 2.050 303 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 303 Q C 2.099 177.966 176.000 -0.223 0.000 0.980 303 Q CA 0.991 56.697 55.803 -0.161 0.000 0.840 303 Q CB 0.121 28.763 28.738 -0.159 0.000 0.898 303 Q HN 0.161 nan 8.270 nan 0.000 0.424 304 R N 0.325 120.612 120.500 -0.356 0.000 2.091 304 R HA -0.096 4.245 4.340 0.001 0.000 0.238 304 R C 2.354 178.542 176.300 -0.186 0.000 1.136 304 R CA 1.025 56.929 56.100 -0.327 0.000 0.959 304 R CB -0.718 29.332 30.300 -0.417 0.000 0.856 304 R HN 0.397 nan 8.270 nan 0.000 0.437 305 L N -0.104 121.024 121.223 -0.159 0.000 2.093 305 L HA -0.111 4.230 4.340 0.001 0.000 0.208 305 L C 2.647 179.456 176.870 -0.101 0.000 1.085 305 L CA 1.154 55.922 54.840 -0.121 0.000 0.755 305 L CB -0.332 41.660 42.059 -0.111 0.000 0.904 305 L HN 0.120 nan 8.230 nan 0.000 0.435 306 R N 0.039 120.480 120.500 -0.098 0.000 2.096 306 R HA -0.159 4.181 4.340 0.001 0.000 0.235 306 R C 2.124 178.383 176.300 -0.069 0.000 1.127 306 R CA 1.386 57.441 56.100 -0.076 0.000 0.968 306 R CB -0.162 30.096 30.300 -0.069 0.000 0.861 306 R HN 0.481 nan 8.270 nan 0.000 0.440 307 E N 0.280 120.431 120.200 -0.081 0.000 2.076 307 E HA -0.121 4.230 4.350 0.001 0.000 0.190 307 E C 2.437 179.005 176.600 -0.054 0.000 0.979 307 E CA 1.185 57.546 56.400 -0.064 0.000 0.807 307 E CB -0.257 29.398 29.700 -0.075 0.000 0.761 307 E HN 0.340 nan 8.360 nan 0.000 0.454 308 I N 1.504 122.034 120.570 -0.066 0.000 2.151 308 I HA -0.195 3.976 4.170 0.001 0.000 0.243 308 I C 1.719 177.806 176.117 -0.050 0.000 1.080 308 I CA 1.535 62.802 61.300 -0.055 0.000 1.339 308 I CB -0.761 37.196 38.000 -0.071 0.000 1.039 308 I HN -0.059 nan 8.210 nan 0.000 0.409 309 K N 0.000 120.365 120.400 -0.058 0.000 2.780 309 K HA 0.000 4.321 4.320 0.001 0.000 0.191 309 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 309 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543