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 2qex_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.655 176.600 0.091 0.000 0.988 1 K CA 0.000 56.337 56.287 0.084 0.000 0.838 1 K CB 0.000 32.577 32.500 0.128 0.000 1.064 2 P HA 0.233 nan 4.420 nan 0.000 0.275 2 P C 0.021 177.373 177.300 0.087 0.000 1.228 2 P CA -0.451 62.681 63.100 0.053 0.000 0.786 2 P CB 0.838 32.547 31.700 0.015 0.000 0.927 3 A N 1.507 124.379 122.820 0.087 0.000 2.119 3 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 3 A C 2.005 179.630 177.584 0.068 0.000 1.153 3 A CA 1.322 53.430 52.037 0.119 0.000 0.692 3 A CB -1.237 17.816 19.000 0.089 0.000 0.799 3 A HN 0.626 nan 8.150 nan 0.000 0.458 4 S N -0.192 115.517 115.700 0.015 0.000 2.440 4 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 4 S C 1.739 176.289 174.600 -0.085 0.000 1.010 4 S CA 1.660 59.846 58.200 -0.023 0.000 0.972 4 S CB -0.619 62.564 63.200 -0.029 0.000 0.774 4 S HN 0.574 nan 8.310 nan 0.000 0.501 5 M N -0.666 118.838 119.600 -0.161 0.000 2.506 5 M HA 0.174 4.654 4.480 -0.000 0.000 0.260 5 M C 0.641 176.561 176.300 -0.634 0.000 1.104 5 M CA 1.034 56.070 55.300 -0.441 0.000 1.112 5 M CB -0.047 32.160 32.600 -0.654 0.000 1.401 5 M HN 0.410 nan 8.290 nan 0.000 0.473 6 Y N -1.537 118.762 120.300 -0.001 0.000 2.666 6 Y HA 0.199 4.749 4.550 -0.000 0.000 0.260 6 Y C 1.961 177.865 175.900 0.007 0.000 1.089 6 Y CA -0.634 57.467 58.100 0.001 0.000 1.246 6 Y CB 0.040 38.505 38.460 0.009 0.000 1.353 6 Y HN 0.094 nan 8.280 nan 0.000 0.558 7 R N 0.265 120.837 120.500 0.120 0.000 2.096 7 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 7 R C -0.539 175.794 176.300 0.056 0.000 1.127 7 R CA 1.281 57.429 56.100 0.080 0.000 0.968 7 R CB -0.462 29.869 30.300 0.052 0.000 0.861 7 R HN 0.033 nan 8.270 nan 0.000 0.440 8 D N 1.186 121.609 120.400 0.039 0.000 2.313 8 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 8 D C -0.075 176.247 176.300 0.037 0.000 1.094 8 D CA -0.366 53.650 54.000 0.027 0.000 0.925 8 D CB 1.291 42.096 40.800 0.009 0.000 1.188 8 D HN 0.112 nan 8.370 nan 0.000 0.430 9 I N 1.870 122.458 120.570 0.031 0.000 2.276 9 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 9 I C 0.032 176.164 176.117 0.025 0.000 1.109 9 I CA -0.184 61.138 61.300 0.036 0.000 1.229 9 I CB 0.117 38.137 38.000 0.034 0.000 1.452 9 I HN 0.239 nan 8.210 nan 0.000 0.497 10 D N 4.171 124.584 120.400 0.022 0.000 2.650 10 D HA 0.228 4.868 4.640 -0.000 0.000 0.265 10 D C -0.093 176.210 176.300 0.006 0.000 1.339 10 D CA -0.341 53.665 54.000 0.009 0.000 0.816 10 D CB 0.418 41.216 40.800 -0.003 0.000 1.091 10 D HN 0.244 nan 8.370 nan 0.000 0.483 11 K N 0.151 120.562 120.400 0.017 0.000 2.536 11 K HA 0.536 4.856 4.320 -0.000 0.000 0.269 11 K C -2.823 173.799 176.600 0.036 0.000 0.965 11 K CA -1.681 54.614 56.287 0.013 0.000 0.860 11 K CB 1.864 34.361 32.500 -0.005 0.000 1.423 11 K HN -0.166 nan 8.250 nan 0.000 0.438 12 P HA 0.090 nan 4.420 nan 0.000 0.273 12 P C -1.171 176.193 177.300 0.108 0.000 1.250 12 P CA -0.490 62.652 63.100 0.070 0.000 0.793 12 P CB 0.382 32.129 31.700 0.077 0.000 1.011 13 A N 1.157 124.044 122.820 0.112 0.000 2.492 13 A HA 0.141 4.461 4.320 -0.000 0.000 0.254 13 A C -0.888 176.829 177.584 0.222 0.000 1.091 13 A CA 0.248 52.366 52.037 0.136 0.000 0.768 13 A CB -0.869 18.185 19.000 0.090 0.000 1.028 13 A HN 0.539 nan 8.150 nan 0.000 0.498 14 Y N 3.378 123.717 120.300 0.064 0.000 2.837 14 Y HA 0.365 4.915 4.550 -0.000 0.000 0.356 14 Y C 1.204 177.148 175.900 0.074 0.000 1.035 14 Y CA -0.130 58.018 58.100 0.080 0.000 1.165 14 Y CB 0.872 39.380 38.460 0.081 0.000 1.147 14 Y HN 0.728 nan 8.280 nan 0.000 0.628 15 T N -1.424 113.111 114.554 -0.032 0.000 3.004 15 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 15 T C 0.436 175.070 174.700 -0.109 0.000 0.986 15 T CA -0.323 61.739 62.100 -0.063 0.000 0.902 15 T CB 0.058 68.923 68.868 -0.005 0.000 1.118 15 T HN 0.155 nan 8.240 nan 0.000 0.522 16 R N 2.725 123.161 120.500 -0.108 0.000 2.459 16 R HA 0.283 4.623 4.340 -0.000 0.000 0.301 16 R C 0.966 177.171 176.300 -0.159 0.000 1.286 16 R CA -0.149 55.903 56.100 -0.081 0.000 1.046 16 R CB -0.363 29.992 30.300 0.091 0.000 1.071 16 R HN 0.478 nan 8.270 nan 0.000 0.512 17 R N 1.546 121.947 120.500 -0.165 0.000 2.341 17 R HA -0.112 4.228 4.340 -0.000 0.000 0.213 17 R C 1.129 177.301 176.300 -0.214 0.000 1.082 17 R CA 0.897 56.901 56.100 -0.161 0.000 1.017 17 R CB 0.269 30.500 30.300 -0.114 0.000 0.860 17 R HN 0.584 nan 8.270 nan 0.000 0.473 18 E N -0.400 119.580 120.200 -0.366 0.000 2.481 18 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 18 E C 0.447 176.632 176.600 -0.690 0.000 1.047 18 E CA 0.930 56.994 56.400 -0.561 0.000 0.867 18 E CB 0.075 29.331 29.700 -0.739 0.000 0.858 18 E HN 0.537 nan 8.360 nan 0.000 0.513 19 Y N 0.287 120.553 120.300 -0.056 0.000 2.563 19 Y HA 0.399 4.949 4.550 -0.000 0.000 0.250 19 Y C 0.731 176.611 175.900 -0.032 0.000 1.126 19 Y CA -0.549 57.529 58.100 -0.036 0.000 1.231 19 Y CB 0.990 39.435 38.460 -0.024 0.000 1.288 19 Y HN -0.146 nan 8.280 nan 0.000 0.537 20 I N 1.470 122.044 120.570 0.006 0.000 2.389 20 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 20 I C -0.112 176.003 176.117 -0.004 0.000 0.999 20 I CA -0.737 60.561 61.300 -0.003 0.000 1.129 20 I CB 1.807 39.708 38.000 -0.164 0.000 1.288 20 I HN -0.015 nan 8.210 nan 0.000 0.444 21 T N 1.154 115.732 114.554 0.039 0.000 2.932 21 T HA 0.663 5.013 4.350 -0.000 0.000 0.289 21 T C 0.669 175.391 174.700 0.036 0.000 1.039 21 T CA -0.100 62.015 62.100 0.025 0.000 1.024 21 T CB 1.804 70.690 68.868 0.029 0.000 1.090 21 T HN 1.091 nan 8.240 nan 0.000 0.496 22 G N 1.748 110.562 108.800 0.022 0.000 2.256 22 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.272 22 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.272 22 G C -0.055 174.858 174.900 0.022 0.000 1.076 22 G CA 0.014 45.129 45.100 0.026 0.000 0.882 22 G HN 0.996 nan 8.290 nan 0.000 0.497 23 I N 0.993 121.567 120.570 0.006 0.000 2.352 23 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 23 I C -1.305 174.805 176.117 -0.012 0.000 1.036 23 I CA -1.993 59.302 61.300 -0.008 0.000 1.336 23 I CB 0.767 38.752 38.000 -0.027 0.000 1.407 23 I HN -0.047 nan 8.210 nan 0.000 0.497 24 P HA 0.087 nan 4.420 nan 0.000 0.267 24 P C 0.236 177.533 177.300 -0.005 0.000 1.200 24 P CA -0.214 62.885 63.100 -0.002 0.000 0.772 24 P CB 0.477 32.179 31.700 0.003 0.000 0.855 25 G N 1.114 109.936 108.800 0.037 0.000 2.527 25 G HA2 0.273 4.233 3.960 -0.000 0.000 0.248 25 G HA3 0.273 4.233 3.960 -0.000 0.000 0.248 25 G C -0.016 174.954 174.900 0.117 0.000 1.231 25 G CA -0.291 44.843 45.100 0.055 0.000 0.838 25 G HN 0.522 nan 8.290 nan 0.000 0.570 26 S N -0.222 115.556 115.700 0.130 0.000 2.564 26 S HA 0.135 4.605 4.470 -0.000 0.000 0.278 26 S C 1.297 176.025 174.600 0.212 0.000 1.333 26 S CA -0.367 57.984 58.200 0.252 0.000 1.048 26 S CB 0.687 63.989 63.200 0.169 0.000 0.900 26 S HN 0.547 nan 8.310 nan 0.000 0.505 27 K N 3.151 123.667 120.400 0.193 0.000 2.444 27 K HA 0.226 4.546 4.320 -0.000 0.000 0.193 27 K C -0.129 176.460 176.600 -0.018 0.000 1.024 27 K CA 0.223 56.504 56.287 -0.010 0.000 1.077 27 K CB -0.041 32.336 32.500 -0.205 0.000 0.833 27 K HN 0.629 nan 8.250 nan 0.000 0.517 28 I N 1.744 122.320 120.570 0.009 0.000 2.471 28 I HA -0.049 4.121 4.170 -0.000 0.000 0.294 28 I C 1.422 177.527 176.117 -0.020 0.000 1.123 28 I CA -0.393 60.873 61.300 -0.057 0.000 1.336 28 I CB 1.004 38.926 38.000 -0.131 0.000 1.430 28 I HN 0.120 nan 8.210 nan 0.000 0.533 29 A N 6.595 129.399 122.820 -0.027 0.000 1.858 29 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 29 A C 0.857 178.461 177.584 0.033 0.000 1.190 29 A CA 1.320 53.363 52.037 0.010 0.000 0.617 29 A CB -0.119 18.884 19.000 0.005 0.000 0.827 29 A HN 0.814 nan 8.150 nan 0.000 0.443 30 Q N -3.708 116.087 119.800 -0.009 0.000 2.353 30 Q HA 0.595 4.935 4.340 -0.000 0.000 0.275 30 Q C -0.766 175.202 176.000 -0.053 0.000 1.029 30 Q CA -0.668 55.161 55.803 0.042 0.000 0.848 30 Q CB 0.980 29.752 28.738 0.056 0.000 1.390 30 Q HN 0.357 nan 8.270 nan 0.000 0.401 31 H N 0.197 119.269 119.070 0.003 0.000 2.553 31 H HA 0.260 4.816 4.556 -0.000 0.000 0.276 31 H C -0.426 174.924 175.328 0.037 0.000 0.979 31 H CA 0.291 56.312 56.048 -0.045 0.000 1.268 31 H CB 0.897 30.575 29.762 -0.139 0.000 1.450 31 H HN 0.292 nan 8.280 nan 0.000 0.527 32 K N 1.324 121.827 120.400 0.171 0.000 2.316 32 K HA 0.374 4.694 4.320 -0.000 0.000 0.267 32 K C -0.871 175.778 176.600 0.081 0.000 1.025 32 K CA -0.157 56.206 56.287 0.126 0.000 0.896 32 K CB 1.994 34.562 32.500 0.114 0.000 1.124 32 K HN 0.066 nan 8.250 nan 0.000 0.451 33 M N 0.349 119.993 119.600 0.074 0.000 2.762 33 M HA 0.436 4.916 4.480 -0.000 0.000 0.306 33 M C 0.905 177.129 176.300 -0.127 0.000 1.223 33 M CA 0.063 55.381 55.300 0.031 0.000 0.896 33 M CB 1.941 34.612 32.600 0.118 0.000 1.684 33 M HN 0.875 nan 8.290 nan 0.000 0.491 34 G N 1.096 109.727 108.800 -0.282 0.000 2.552 34 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.267 34 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.267 34 G C -0.477 174.212 174.900 -0.351 0.000 1.174 34 G CA -0.441 44.196 45.100 -0.771 0.000 0.955 34 G HN 0.661 nan 8.290 nan 0.000 0.546 35 R N 1.590 121.921 120.500 -0.281 0.000 2.423 35 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 35 R C 1.461 177.729 176.300 -0.052 0.000 1.196 35 R CA 0.165 56.202 56.100 -0.106 0.000 1.262 35 R CB 0.861 31.136 30.300 -0.041 0.000 1.116 35 R HN 0.716 nan 8.270 nan 0.000 0.566 36 K N 0.820 121.196 120.400 -0.039 0.000 2.362 36 K HA -0.170 4.150 4.320 -0.000 0.000 0.200 36 K C 0.959 177.556 176.600 -0.005 0.000 1.046 36 K CA 1.159 57.439 56.287 -0.012 0.000 0.952 36 K CB 0.228 32.731 32.500 0.005 0.000 0.753 36 K HN 0.419 nan 8.250 nan 0.000 0.466 37 Q N 1.071 120.867 119.800 -0.007 0.000 2.245 37 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 37 Q C 0.605 176.601 176.000 -0.007 0.000 0.955 37 Q CA 0.651 56.451 55.803 -0.006 0.000 0.870 37 Q CB 0.172 28.906 28.738 -0.007 0.000 0.945 37 Q HN 0.246 nan 8.270 nan 0.000 0.461 38 K N 0.837 121.236 120.400 -0.001 0.000 2.102 38 K HA 0.046 4.366 4.320 -0.000 0.000 0.244 38 K C -0.565 176.039 176.600 0.007 0.000 1.021 38 K CA -0.394 55.894 56.287 0.002 0.000 0.913 38 K CB 0.739 33.257 32.500 0.028 0.000 1.062 38 K HN -0.138 nan 8.250 nan 0.000 0.485 39 D N 0.057 120.452 120.400 -0.009 0.000 2.332 39 D HA 0.218 4.858 4.640 -0.000 0.000 0.252 39 D C 0.405 176.693 176.300 -0.021 0.000 1.050 39 D CA -0.097 53.885 54.000 -0.030 0.000 0.970 39 D CB 1.859 42.634 40.800 -0.041 0.000 1.141 39 D HN 0.629 nan 8.370 nan 0.000 0.485 40 A N 1.252 123.971 122.820 -0.169 0.000 1.968 40 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 40 A C 1.273 178.777 177.584 -0.133 0.000 1.169 40 A CA 1.099 52.866 52.037 -0.450 0.000 0.638 40 A CB -0.051 18.498 19.000 -0.752 0.000 0.812 40 A HN 0.527 nan 8.150 nan 0.000 0.446 41 D N 0.264 120.638 120.400 -0.043 0.000 2.363 41 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 41 D C -0.118 176.197 176.300 0.026 0.000 1.020 41 D CA 0.519 54.533 54.000 0.023 0.000 0.892 41 D CB -0.110 40.694 40.800 0.007 0.000 0.900 41 D HN 0.322 nan 8.370 nan 0.000 0.531 42 D N -0.122 120.273 120.400 -0.009 0.000 2.325 42 D HA 0.036 4.676 4.640 -0.000 0.000 0.234 42 D C -0.426 175.683 176.300 -0.319 0.000 1.122 42 D CA 0.178 54.081 54.000 -0.162 0.000 0.850 42 D CB -0.135 40.513 40.800 -0.255 0.000 0.921 42 D HN 0.267 nan 8.370 nan 0.000 0.513 43 Y N -0.869 119.454 120.300 0.038 0.000 2.442 43 Y HA 0.293 4.843 4.550 -0.000 0.000 0.344 43 Y C -1.536 174.421 175.900 0.094 0.000 0.976 43 Y CA -1.988 56.162 58.100 0.083 0.000 1.040 43 Y CB 1.944 40.495 38.460 0.151 0.000 1.228 43 Y HN -0.211 nan 8.280 nan 0.000 0.451 44 P HA -0.067 nan 4.420 nan 0.000 0.216 44 P C -0.435 176.958 177.300 0.156 0.000 1.153 44 P CA 1.015 64.205 63.100 0.150 0.000 0.844 44 P CB 0.410 32.178 31.700 0.114 0.000 0.787 45 V N 0.088 120.109 119.914 0.179 0.000 2.630 45 V HA 0.423 4.543 4.120 -0.000 0.000 0.305 45 V C -0.208 175.961 176.094 0.125 0.000 1.046 45 V CA -0.554 61.821 62.300 0.124 0.000 0.934 45 V CB 1.729 33.600 31.823 0.080 0.000 1.003 45 V HN -0.015 nan 8.190 nan 0.000 0.451 46 Q N 3.931 123.767 119.800 0.059 0.000 2.309 46 Q HA 0.548 4.888 4.340 -0.000 0.000 0.254 46 Q C -2.047 173.907 176.000 -0.077 0.000 0.938 46 Q CA -0.382 55.387 55.803 -0.057 0.000 0.789 46 Q CB 1.804 30.563 28.738 0.034 0.000 1.313 46 Q HN 0.784 nan 8.270 nan 0.000 0.438 47 I N 2.177 122.682 120.570 -0.108 0.000 2.433 47 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 47 I C -0.301 175.915 176.117 0.165 0.000 1.001 47 I CA -0.587 60.728 61.300 0.025 0.000 1.119 47 I CB 2.225 40.234 38.000 0.014 0.000 1.289 47 I HN 0.469 nan 8.210 nan 0.000 0.438 48 S N 5.566 121.374 115.700 0.180 0.000 2.607 48 S HA 0.607 5.077 4.470 -0.000 0.000 0.303 48 S C -0.780 173.884 174.600 0.107 0.000 1.086 48 S CA -0.592 57.703 58.200 0.157 0.000 0.995 48 S CB 2.165 65.395 63.200 0.051 0.000 1.084 48 S HN 0.407 nan 8.310 nan 0.000 0.507 49 L N 2.824 123.973 121.223 -0.123 0.000 2.262 49 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 49 L C -1.229 175.600 176.870 -0.068 0.000 1.035 49 L CA -0.147 54.571 54.840 -0.203 0.000 0.820 49 L CB 0.029 41.786 42.059 -0.503 0.000 1.204 49 L HN 0.573 nan 8.230 nan 0.000 0.424 50 I N 5.530 126.085 120.570 -0.026 0.000 2.331 50 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 50 I C -0.202 175.898 176.117 -0.027 0.000 0.998 50 I CA -0.871 60.417 61.300 -0.020 0.000 1.267 50 I CB 1.671 39.667 38.000 -0.006 0.000 1.386 50 I HN 0.230 nan 8.210 nan 0.000 0.476 51 V N 6.770 126.668 119.914 -0.026 0.000 2.530 51 V HA 0.057 4.177 4.120 -0.000 0.000 0.282 51 V C 1.083 177.162 176.094 -0.026 0.000 1.048 51 V CA 0.145 62.430 62.300 -0.025 0.000 0.997 51 V CB 1.181 32.992 31.823 -0.020 0.000 0.987 51 V HN 0.808 nan 8.190 nan 0.000 0.477 52 E N 2.544 122.723 120.200 -0.035 0.000 2.318 52 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 52 E C 0.148 176.734 176.600 -0.023 0.000 0.998 52 E CA 0.362 56.742 56.400 -0.033 0.000 0.859 52 E CB 0.518 30.188 29.700 -0.050 0.000 0.812 52 E HN 0.725 nan 8.360 nan 0.000 0.492 53 E N 0.511 120.700 120.200 -0.018 0.000 2.277 53 E HA 0.253 4.603 4.350 -0.000 0.000 0.266 53 E C -1.014 175.584 176.600 -0.003 0.000 0.901 53 E CA -0.465 55.929 56.400 -0.010 0.000 0.782 53 E CB 2.101 31.796 29.700 -0.009 0.000 1.228 53 E HN -0.170 nan 8.360 nan 0.000 0.424 54 T N 1.921 116.476 114.554 0.001 0.000 2.752 54 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 54 T C 0.089 174.796 174.700 0.012 0.000 0.923 54 T CA -0.326 61.778 62.100 0.007 0.000 1.112 54 T CB -0.079 68.794 68.868 0.009 0.000 0.884 54 T HN 0.342 nan 8.240 nan 0.000 0.525 55 V N 1.571 121.494 119.914 0.015 0.000 3.103 55 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 55 V C -1.439 174.673 176.094 0.030 0.000 1.322 55 V CA -1.301 61.013 62.300 0.023 0.000 1.063 55 V CB 2.177 34.012 31.823 0.021 0.000 1.090 55 V HN 0.598 nan 8.190 nan 0.000 0.462 56 Q N 0.930 120.755 119.800 0.041 0.000 2.330 56 Q HA 0.698 5.038 4.340 -0.000 0.000 0.269 56 Q C -1.639 174.390 176.000 0.048 0.000 1.022 56 Q CA -0.504 55.328 55.803 0.049 0.000 0.796 56 Q CB 2.563 31.344 28.738 0.072 0.000 1.271 56 Q HN 0.673 nan 8.270 nan 0.000 0.450 57 L N 2.885 124.128 121.223 0.033 0.000 2.319 57 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 57 L C 0.101 176.992 176.870 0.034 0.000 1.005 57 L CA -0.767 54.092 54.840 0.031 0.000 0.828 57 L CB 1.357 43.422 42.059 0.010 0.000 1.227 57 L HN 0.386 nan 8.230 nan 0.000 0.415 58 R N 1.556 122.088 120.500 0.053 0.000 2.694 58 R HA 0.049 4.389 4.340 -0.000 0.000 0.268 58 R C 1.263 177.648 176.300 0.140 0.000 1.061 58 R CA -0.525 55.629 56.100 0.089 0.000 1.133 58 R CB 0.597 30.953 30.300 0.093 0.000 1.020 58 R HN 0.636 nan 8.270 nan 0.000 0.475 59 H N 1.470 120.511 119.070 -0.049 0.000 2.489 59 H HA -0.086 4.470 4.556 -0.000 0.000 0.295 59 H C 1.549 176.855 175.328 -0.036 0.000 1.082 59 H CA 1.607 57.627 56.048 -0.046 0.000 1.295 59 H CB -0.604 29.136 29.762 -0.038 0.000 1.380 59 H HN 0.794 nan 8.280 nan 0.000 0.548 60 G N 0.060 108.704 108.800 -0.262 0.000 2.408 60 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 60 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 60 G C 1.934 176.770 174.900 -0.106 0.000 1.150 60 G CA 0.801 45.733 45.100 -0.279 0.000 0.776 60 G HN 0.501 nan 8.290 nan 0.000 0.542 61 S N 0.054 115.733 115.700 -0.034 0.000 2.387 61 S HA 0.030 4.500 4.470 -0.000 0.000 0.226 61 S C 2.292 176.897 174.600 0.008 0.000 1.026 61 S CA 0.279 58.478 58.200 -0.002 0.000 0.972 61 S CB -0.118 63.096 63.200 0.024 0.000 0.814 61 S HN 0.121 nan 8.310 nan 0.000 0.477 62 L N 1.671 122.893 121.223 -0.003 0.000 2.046 62 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 62 L C 2.538 179.409 176.870 0.002 0.000 1.077 62 L CA 1.760 56.597 54.840 -0.006 0.000 0.747 62 L CB -1.519 40.500 42.059 -0.066 0.000 0.896 62 L HN 0.294 nan 8.230 nan 0.000 0.432 63 E N 0.108 120.281 120.200 -0.044 0.000 2.072 63 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 63 E C 2.190 178.775 176.600 -0.025 0.000 0.985 63 E CA 1.501 57.870 56.400 -0.051 0.000 0.801 63 E CB -0.103 29.544 29.700 -0.089 0.000 0.750 63 E HN 0.317 nan 8.360 nan 0.000 0.452 64 A N 0.285 123.088 122.820 -0.028 0.000 1.902 64 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 64 A C 2.433 180.011 177.584 -0.011 0.000 1.181 64 A CA 2.538 54.562 52.037 -0.022 0.000 0.623 64 A CB -0.991 17.995 19.000 -0.024 0.000 0.818 64 A HN 0.436 nan 8.150 nan 0.000 0.443 65 S N -0.849 114.861 115.700 0.018 0.000 2.414 65 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 65 S C 2.069 176.648 174.600 -0.036 0.000 1.022 65 S CA 0.933 59.137 58.200 0.006 0.000 0.958 65 S CB -0.412 62.830 63.200 0.070 0.000 0.797 65 S HN 0.555 nan 8.310 nan 0.000 0.493 66 R N 0.433 120.984 120.500 0.086 0.000 2.075 66 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 66 R C 2.266 178.558 176.300 -0.014 0.000 1.126 66 R CA 1.320 57.468 56.100 0.080 0.000 0.963 66 R CB -0.663 29.759 30.300 0.203 0.000 0.858 66 R HN 0.470 nan 8.270 nan 0.000 0.435 67 L N 1.097 122.316 121.223 -0.007 0.000 1.961 67 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 67 L C 2.329 179.183 176.870 -0.027 0.000 1.072 67 L CA 2.533 57.364 54.840 -0.014 0.000 0.749 67 L CB -0.912 41.137 42.059 -0.016 0.000 0.889 67 L HN 0.286 nan 8.230 nan 0.000 0.432 68 S N -1.109 114.566 115.700 -0.041 0.000 2.537 68 S HA -0.014 4.456 4.470 -0.000 0.000 0.240 68 S C 1.698 176.259 174.600 -0.064 0.000 0.981 68 S CA 0.735 58.905 58.200 -0.050 0.000 0.948 68 S CB -0.513 62.650 63.200 -0.062 0.000 0.759 68 S HN 0.506 nan 8.310 nan 0.000 0.531 69 A N 2.222 124.990 122.820 -0.086 0.000 1.909 69 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 69 A C 2.141 179.702 177.584 -0.038 0.000 1.247 69 A CA 0.588 52.573 52.037 -0.087 0.000 0.660 69 A CB -0.791 18.096 19.000 -0.187 0.000 0.910 69 A HN 0.577 nan 8.150 nan 0.000 0.465 70 N N -0.233 118.445 118.700 -0.035 0.000 2.244 70 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 70 N C 1.968 177.469 175.510 -0.016 0.000 1.016 70 N CA 0.889 53.939 53.050 0.000 0.000 0.866 70 N CB -0.146 38.377 38.487 0.060 0.000 0.980 70 N HN 0.442 nan 8.380 nan 0.000 0.430 71 R N -0.289 120.209 120.500 -0.004 0.000 2.120 71 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 71 R C 1.961 178.258 176.300 -0.005 0.000 1.123 71 R CA 1.361 57.459 56.100 -0.003 0.000 0.975 71 R CB -0.251 30.051 30.300 0.003 0.000 0.866 71 R HN 0.365 nan 8.270 nan 0.000 0.446 72 H N 0.167 119.179 119.070 -0.097 0.000 2.372 72 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 72 H C 1.885 177.121 175.328 -0.152 0.000 1.065 72 H CA 1.437 57.421 56.048 -0.106 0.000 1.364 72 H CB -0.095 29.603 29.762 -0.106 0.000 1.406 72 H HN 0.107 nan 8.280 nan 0.000 0.521 73 L N -0.190 120.896 121.223 -0.229 0.000 2.275 73 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 73 L C 2.041 178.631 176.870 -0.466 0.000 1.119 73 L CA 0.840 55.404 54.840 -0.461 0.000 0.790 73 L CB -0.178 41.497 42.059 -0.639 0.000 0.919 73 L HN 0.370 nan 8.230 nan 0.000 0.443 74 I N -0.502 119.911 120.570 -0.261 0.000 2.584 74 I HA -0.204 3.966 4.170 -0.000 0.000 0.255 74 I C 2.551 178.576 176.117 -0.154 0.000 1.145 74 I CA 0.800 62.013 61.300 -0.147 0.000 1.462 74 I CB -0.028 37.947 38.000 -0.041 0.000 1.102 74 I HN 0.194 nan 8.210 nan 0.000 0.433 75 K N 0.794 121.081 120.400 -0.188 0.000 2.167 75 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 75 K C 1.666 178.127 176.600 -0.231 0.000 1.052 75 K CA 1.075 57.258 56.287 -0.174 0.000 0.956 75 K CB 0.301 32.713 32.500 -0.146 0.000 0.735 75 K HN 0.143 nan 8.250 nan 0.000 0.451 76 E N -0.037 119.947 120.200 -0.360 0.000 2.415 76 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 76 E C 1.486 177.846 176.600 -0.400 0.000 1.007 76 E CA 0.374 56.545 56.400 -0.382 0.000 0.890 76 E CB 0.690 30.117 29.700 -0.454 0.000 0.891 76 E HN 0.346 nan 8.360 nan 0.000 0.496 77 L N -0.994 120.023 121.223 -0.344 0.000 2.840 77 L HA 0.326 4.666 4.340 -0.000 0.000 0.249 77 L C 0.803 177.596 176.870 -0.128 0.000 1.119 77 L CA 0.253 54.935 54.840 -0.263 0.000 0.930 77 L CB 0.709 42.581 42.059 -0.313 0.000 1.295 77 L HN 0.043 nan 8.230 nan 0.000 0.534 78 G N 0.959 109.691 108.800 -0.114 0.000 2.629 78 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 78 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 78 G C 0.010 174.921 174.900 0.018 0.000 1.232 78 G CA -0.499 44.576 45.100 -0.041 0.000 0.803 78 G HN 0.209 nan 8.290 nan 0.000 0.638 79 E N 0.118 120.333 120.200 0.024 0.000 2.463 79 E HA -0.023 4.327 4.350 -0.000 0.000 0.201 79 E C 1.095 177.743 176.600 0.080 0.000 1.045 79 E CA 1.372 57.803 56.400 0.052 0.000 0.872 79 E CB 0.137 29.854 29.700 0.028 0.000 0.797 79 E HN 0.600 nan 8.360 nan 0.000 0.538 80 E N -0.274 119.976 120.200 0.082 0.000 3.586 80 E HA 0.149 4.498 4.350 -0.000 0.000 0.175 80 E C 0.027 176.691 176.600 0.106 0.000 0.980 80 E CA -0.430 56.018 56.400 0.080 0.000 1.391 80 E CB 1.149 30.873 29.700 0.041 0.000 1.101 80 E HN 0.123 nan 8.360 nan 0.000 0.440 81 G N 0.619 109.529 108.800 0.182 0.000 2.684 81 G HA2 0.015 3.975 3.960 -0.000 0.000 0.255 81 G HA3 0.015 3.975 3.960 -0.000 0.000 0.255 81 G C -0.304 174.761 174.900 0.277 0.000 1.219 81 G CA -0.291 44.925 45.100 0.193 0.000 0.901 81 G HN 0.093 nan 8.290 nan 0.000 0.548 82 D N -0.280 120.266 120.400 0.242 0.000 2.468 82 D HA 0.453 5.093 4.640 -0.000 0.000 0.218 82 D C -0.499 176.056 176.300 0.424 0.000 1.155 82 D CA -0.063 54.104 54.000 0.279 0.000 0.924 82 D CB -0.385 40.539 40.800 0.206 0.000 1.029 82 D HN 0.436 nan 8.370 nan 0.000 0.515 83 Y N -0.479 119.906 120.300 0.142 0.000 2.814 83 Y HA 0.416 4.966 4.550 -0.000 0.000 0.348 83 Y C -2.092 173.774 175.900 -0.056 0.000 1.245 83 Y CA -1.451 56.612 58.100 -0.061 0.000 1.086 83 Y CB 0.815 39.229 38.460 -0.076 0.000 1.373 83 Y HN 0.129 nan 8.280 nan 0.000 0.451 84 K N 2.363 122.562 120.400 -0.335 0.000 2.592 84 K HA 0.494 4.814 4.320 -0.000 0.000 0.265 84 K C -2.136 174.524 176.600 0.100 0.000 1.006 84 K CA -0.758 55.368 56.287 -0.268 0.000 0.907 84 K CB 1.950 34.354 32.500 -0.160 0.000 1.309 84 K HN 0.956 nan 8.250 nan 0.000 0.452 85 M N 2.038 121.738 119.600 0.166 0.000 2.528 85 M HA 0.453 4.933 4.480 -0.000 0.000 0.318 85 M C -1.189 175.271 176.300 0.266 0.000 1.195 85 M CA -0.045 55.417 55.300 0.271 0.000 1.000 85 M CB 2.259 35.050 32.600 0.318 0.000 1.615 85 M HN 0.774 nan 8.290 nan 0.000 0.469 86 T N 4.129 118.870 114.554 0.311 0.000 2.937 86 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 86 T C -1.253 173.571 174.700 0.207 0.000 0.991 86 T CA -0.589 61.665 62.100 0.257 0.000 0.990 86 T CB 1.247 70.273 68.868 0.263 0.000 0.991 86 T HN 0.562 nan 8.240 nan 0.000 0.440 87 L N 5.024 126.310 121.223 0.105 0.000 2.302 87 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 87 L C 1.280 178.087 176.870 -0.104 0.000 1.090 87 L CA -0.418 54.307 54.840 -0.191 0.000 0.866 87 L CB -0.043 41.841 42.059 -0.292 0.000 1.244 87 L HN 0.609 nan 8.230 nan 0.000 0.435 88 R N 2.294 122.724 120.500 -0.116 0.000 2.788 88 R HA 0.254 4.594 4.340 -0.000 0.000 0.264 88 R C -0.605 175.692 176.300 -0.005 0.000 1.267 88 R CA -0.190 55.909 56.100 -0.002 0.000 1.213 88 R CB -0.266 30.057 30.300 0.037 0.000 1.256 88 R HN 0.276 nan 8.270 nan 0.000 0.556 89 K N 1.095 121.425 120.400 -0.116 0.000 2.498 89 K HA 0.391 4.711 4.320 -0.000 0.000 0.254 89 K C -1.422 175.058 176.600 -0.200 0.000 0.933 89 K CA -0.740 55.511 56.287 -0.061 0.000 0.806 89 K CB 1.782 34.217 32.500 -0.108 0.000 1.301 89 K HN -0.036 nan 8.250 nan 0.000 0.432 90 F N 2.450 122.337 119.950 -0.104 0.000 2.520 90 F HA 0.349 4.876 4.527 -0.000 0.000 0.322 90 F C -1.807 173.730 175.800 -0.438 0.000 1.103 90 F CA -2.140 55.716 58.000 -0.239 0.000 0.926 90 F CB 1.839 40.596 39.000 -0.406 0.000 1.154 90 F HN 0.183 nan 8.300 nan 0.000 0.453 91 P HA 0.099 nan 4.420 nan 0.000 0.273 91 P C -0.148 177.037 177.300 -0.190 0.000 1.319 91 P CA 0.225 63.243 63.100 -0.136 0.000 0.885 91 P CB 0.390 32.058 31.700 -0.054 0.000 1.015 92 H N 1.009 120.109 119.070 0.050 0.000 2.476 92 H HA 0.063 4.619 4.556 -0.000 0.000 0.292 92 H C 0.841 176.174 175.328 0.008 0.000 1.019 92 H CA 0.397 56.458 56.048 0.022 0.000 1.330 92 H CB 0.155 29.932 29.762 0.025 0.000 1.451 92 H HN 0.384 nan 8.280 nan 0.000 0.535 93 Q N 2.094 121.976 119.800 0.137 0.000 2.286 93 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 93 Q C -0.756 175.289 176.000 0.074 0.000 1.028 93 Q CA -0.081 55.789 55.803 0.113 0.000 0.901 93 Q CB 0.586 29.388 28.738 0.106 0.000 1.183 93 Q HN -0.045 nan 8.270 nan 0.000 0.392 94 V N 6.226 126.215 119.914 0.125 0.000 2.607 94 V HA 0.300 4.420 4.120 -0.000 0.000 0.289 94 V C 0.070 176.280 176.094 0.194 0.000 1.053 94 V CA -0.452 61.924 62.300 0.127 0.000 0.996 94 V CB 0.880 32.764 31.823 0.102 0.000 0.995 94 V HN 0.714 nan 8.190 nan 0.000 0.476 95 L N 5.489 126.730 121.223 0.031 0.000 2.334 95 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 95 L C 0.158 177.022 176.870 -0.009 0.000 1.014 95 L CA -0.712 54.102 54.840 -0.044 0.000 0.815 95 L CB 1.646 43.487 42.059 -0.363 0.000 1.268 95 L HN 0.595 nan 8.230 nan 0.000 0.428 96 R N 0.971 121.476 120.500 0.008 0.000 2.843 96 R HA 0.733 5.073 4.340 -0.000 0.000 0.232 96 R C -0.951 175.393 176.300 0.072 0.000 1.305 96 R CA -0.925 55.155 56.100 -0.035 0.000 1.096 96 R CB 1.639 31.779 30.300 -0.267 0.000 1.455 96 R HN 0.579 nan 8.270 nan 0.000 0.520 97 E N 0.508 120.713 120.200 0.009 0.000 2.481 97 E HA 0.049 4.399 4.350 -0.000 0.000 0.301 97 E C -1.615 174.979 176.600 -0.009 0.000 0.948 97 E CA -0.471 55.951 56.400 0.036 0.000 0.804 97 E CB 1.294 31.053 29.700 0.099 0.000 1.265 97 E HN 0.429 nan 8.360 nan 0.000 0.406 98 N N 4.127 122.811 118.700 -0.027 0.000 3.124 98 N HA 0.069 4.809 4.740 -0.000 0.000 0.284 98 N C -0.716 174.794 175.510 0.001 0.000 1.209 98 N CA 0.009 53.048 53.050 -0.018 0.000 1.149 98 N CB 0.116 38.585 38.487 -0.029 0.000 1.434 98 N HN 0.375 nan 8.380 nan 0.000 0.529 112 G N 1.503 110.309 108.800 0.010 0.000 3.178 112 G HA2 0.084 4.044 3.960 -0.000 0.000 0.134 112 G HA3 0.084 4.044 3.960 -0.000 0.000 0.134 112 G C -0.065 174.839 174.900 0.006 0.000 1.143 112 G CA -0.069 45.034 45.100 0.006 0.000 1.487 112 G HN 0.368 nan 8.290 nan 0.000 0.711 113 M N 1.415 121.019 119.600 0.006 0.000 2.333 113 M HA 0.394 4.874 4.480 -0.000 0.000 0.257 113 M C 0.885 177.194 176.300 0.015 0.000 1.078 113 M CA -0.257 55.047 55.300 0.007 0.000 1.005 113 M CB 0.080 32.681 32.600 0.003 0.000 1.444 113 M HN 0.373 nan 8.290 nan 0.000 0.496 114 R N 1.119 121.629 120.500 0.016 0.000 2.340 114 R HA 0.433 4.773 4.340 -0.000 0.000 0.300 114 R C 0.282 176.599 176.300 0.029 0.000 1.069 114 R CA 0.696 56.807 56.100 0.020 0.000 0.984 114 R CB 0.481 30.790 30.300 0.015 0.000 1.003 114 R HN 0.262 nan 8.270 nan 0.000 0.459 115 A N 3.116 125.958 122.820 0.036 0.000 2.362 115 A HA -0.222 4.098 4.320 -0.000 0.000 0.290 115 A C 0.905 178.532 177.584 0.072 0.000 1.441 115 A CA 0.945 53.014 52.037 0.054 0.000 0.743 115 A CB -1.716 17.311 19.000 0.044 0.000 1.125 115 A HN 1.016 nan 8.150 nan 0.000 0.378 116 A N 0.017 122.882 122.820 0.075 0.000 2.238 116 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 116 A C 0.546 178.179 177.584 0.082 0.000 1.177 116 A CA 0.426 52.500 52.037 0.062 0.000 0.804 116 A CB -0.130 18.887 19.000 0.029 0.000 0.823 116 A HN 1.566 nan 8.150 nan 0.000 0.482 117 F N 1.644 121.587 119.950 -0.011 0.000 2.590 117 F HA 0.365 4.892 4.527 -0.000 0.000 0.389 117 F C 1.227 177.024 175.800 -0.005 0.000 1.049 117 F CA 0.066 58.055 58.000 -0.018 0.000 1.199 117 F CB 0.222 39.213 39.000 -0.015 0.000 1.058 117 F HN 0.176 nan 8.300 nan 0.000 0.556 118 G N 5.887 114.481 108.800 -0.343 0.000 2.634 118 G HA2 0.260 4.220 3.960 -0.000 0.000 0.255 118 G HA3 0.260 4.220 3.960 -0.000 0.000 0.255 118 G C -0.933 173.931 174.900 -0.060 0.000 1.205 118 G CA -0.867 44.130 45.100 -0.171 0.000 0.884 118 G HN 0.795 nan 8.290 nan 0.000 0.549 119 K N -0.654 119.756 120.400 0.016 0.000 2.095 119 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 119 K C -0.782 175.853 176.600 0.060 0.000 0.977 119 K CA -0.941 55.390 56.287 0.073 0.000 0.900 119 K CB 1.637 34.181 32.500 0.072 0.000 1.060 119 K HN 0.167 nan 8.250 nan 0.000 0.449 120 I N 2.312 122.938 120.570 0.093 0.000 2.587 120 I HA -0.132 4.038 4.170 -0.000 0.000 0.284 120 I C 1.016 177.156 176.117 0.038 0.000 1.134 120 I CA 0.215 61.562 61.300 0.079 0.000 1.410 120 I CB 0.902 38.959 38.000 0.094 0.000 1.392 120 I HN 0.655 nan 8.210 nan 0.000 0.545 121 V N 2.628 122.546 119.914 0.007 0.000 3.562 121 V HA 0.774 4.894 4.120 -0.000 0.000 0.270 121 V C 0.657 176.715 176.094 -0.059 0.000 1.418 121 V CA 0.618 62.913 62.300 -0.010 0.000 1.033 121 V CB -0.100 31.729 31.823 0.010 0.000 0.820 121 V HN 0.856 nan 8.190 nan 0.000 0.441 122 G N 0.344 109.070 108.800 -0.123 0.000 2.427 122 G HA2 0.568 4.528 3.960 -0.000 0.000 0.306 122 G HA3 0.568 4.528 3.960 -0.000 0.000 0.306 122 G C -0.929 173.804 174.900 -0.279 0.000 1.280 122 G CA 0.219 45.181 45.100 -0.230 0.000 0.837 122 G HN 0.742 nan 8.290 nan 0.000 0.482 123 T N -2.560 111.726 114.554 -0.446 0.000 2.903 123 T HA 0.925 5.275 4.350 -0.000 0.000 0.299 123 T C -0.431 174.139 174.700 -0.216 0.000 1.093 123 T CA -0.054 61.865 62.100 -0.301 0.000 1.002 123 T CB 1.869 70.562 68.868 -0.293 0.000 1.127 123 T HN 2.220 nan 8.240 nan 0.000 0.488 124 A N 0.822 123.586 122.820 -0.093 0.000 2.572 124 A HA 0.929 5.249 4.320 -0.000 0.000 0.295 124 A C -0.694 176.890 177.584 -0.001 0.000 1.072 124 A CA -0.818 51.201 52.037 -0.030 0.000 0.691 124 A CB 1.319 20.308 19.000 -0.019 0.000 1.291 124 A HN 1.596 nan 8.150 nan 0.000 0.404 125 A N 1.419 124.240 122.820 0.003 0.000 2.292 125 A HA 0.691 5.011 4.320 -0.000 0.000 0.319 125 A C 0.050 177.651 177.584 0.027 0.000 1.206 125 A CA -0.544 51.499 52.037 0.010 0.000 0.835 125 A CB 0.369 19.355 19.000 -0.023 0.000 1.164 125 A HN 0.737 nan 8.150 nan 0.000 0.505 126 R N 1.477 122.008 120.500 0.052 0.000 2.221 126 R HA 0.486 4.826 4.340 -0.000 0.000 0.327 126 R C -1.215 175.106 176.300 0.035 0.000 1.033 126 R CA -0.274 55.855 56.100 0.048 0.000 0.887 126 R CB 1.302 31.639 30.300 0.062 0.000 1.057 126 R HN 0.449 nan 8.270 nan 0.000 0.455 127 V N 4.126 124.052 119.914 0.020 0.000 2.444 127 V HA 0.164 4.284 4.120 -0.000 0.000 0.294 127 V C -0.157 175.943 176.094 0.009 0.000 1.022 127 V CA -1.071 61.234 62.300 0.008 0.000 0.850 127 V CB 1.645 33.459 31.823 -0.014 0.000 0.992 127 V HN 0.618 nan 8.190 nan 0.000 0.426 128 Q N 2.561 122.367 119.800 0.011 0.000 2.340 128 Q HA 0.522 4.862 4.340 -0.000 0.000 0.249 128 Q C 0.439 176.441 176.000 0.003 0.000 0.957 128 Q CA -0.197 55.612 55.803 0.010 0.000 0.882 128 Q CB 1.516 30.262 28.738 0.013 0.000 1.235 128 Q HN 0.906 nan 8.270 nan 0.000 0.439 129 A N 0.720 123.541 122.820 0.002 0.000 2.546 129 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 129 A C 1.175 178.758 177.584 -0.002 0.000 1.063 129 A CA 0.911 52.946 52.037 -0.003 0.000 0.757 129 A CB -0.446 18.552 19.000 -0.004 0.000 0.991 129 A HN 0.973 nan 8.150 nan 0.000 0.503 130 G N 1.657 110.454 108.800 -0.005 0.000 2.213 130 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 130 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 130 G C 0.039 174.939 174.900 -0.000 0.000 0.992 130 G CA 0.263 45.361 45.100 -0.002 0.000 0.632 130 G HN 0.820 nan 8.290 nan 0.000 0.511 131 E N 1.013 121.211 120.200 -0.003 0.000 2.319 131 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 131 E C 0.321 176.911 176.600 -0.015 0.000 1.050 131 E CA -0.393 56.005 56.400 -0.004 0.000 0.878 131 E CB 0.447 30.145 29.700 -0.004 0.000 1.066 131 E HN 0.602 nan 8.360 nan 0.000 0.406 132 Q N 2.072 121.863 119.800 -0.013 0.000 2.296 132 Q HA 0.171 4.511 4.340 -0.000 0.000 0.257 132 Q C 0.189 176.148 176.000 -0.068 0.000 0.942 132 Q CA -0.308 55.480 55.803 -0.026 0.000 0.939 132 Q CB 1.398 30.136 28.738 0.000 0.000 1.198 132 Q HN 0.433 nan 8.270 nan 0.000 0.429 133 L N 2.272 123.426 121.223 -0.115 0.000 2.102 133 L HA 0.256 4.596 4.340 -0.000 0.000 0.202 133 L C -0.366 176.234 176.870 -0.449 0.000 1.076 133 L CA 1.573 56.248 54.840 -0.275 0.000 0.761 133 L CB 0.315 42.216 42.059 -0.264 0.000 0.921 133 L HN 0.613 nan 8.230 nan 0.000 0.444 134 F N -1.469 118.372 119.950 -0.181 0.000 2.579 134 F HA 0.571 5.098 4.527 -0.000 0.000 0.324 134 F C -0.128 175.620 175.800 -0.087 0.000 1.058 134 F CA -0.712 57.193 58.000 -0.159 0.000 0.944 134 F CB 1.945 40.742 39.000 -0.339 0.000 1.245 134 F HN -0.435 nan 8.300 nan 0.000 0.477 135 T N 1.482 116.188 114.554 0.253 0.000 3.293 135 T HA 0.636 4.986 4.350 -0.000 0.000 0.320 135 T C -1.015 173.683 174.700 -0.002 0.000 0.995 135 T CA -0.646 61.505 62.100 0.084 0.000 1.041 135 T CB 1.219 70.070 68.868 -0.030 0.000 1.058 135 T HN 0.761 nan 8.240 nan 0.000 0.453 136 A N 2.929 125.718 122.820 -0.052 0.000 2.311 136 A HA 0.927 5.247 4.320 -0.000 0.000 0.334 136 A C -1.632 175.654 177.584 -0.497 0.000 1.139 136 A CA -0.677 51.282 52.037 -0.130 0.000 0.830 136 A CB 0.907 19.862 19.000 -0.075 0.000 1.234 136 A HN 0.794 nan 8.150 nan 0.000 0.483 137 Y N -0.173 120.037 120.300 -0.149 0.000 2.346 137 Y HA 0.523 5.073 4.550 -0.000 0.000 0.332 137 Y C 0.267 175.801 175.900 -0.610 0.000 0.985 137 Y CA -0.601 57.296 58.100 -0.339 0.000 1.112 137 Y CB 1.958 40.157 38.460 -0.435 0.000 1.170 137 Y HN 1.057 nan 8.280 nan 0.000 0.447 138 C N 0.737 119.954 119.300 -0.139 0.000 3.332 138 C HA 0.623 5.083 4.460 -0.000 0.000 0.329 138 C C -1.022 174.120 174.990 0.253 0.000 1.434 138 C CA -1.131 57.912 59.018 0.043 0.000 1.314 138 C CB 1.362 29.117 27.740 0.025 0.000 1.664 138 C HN 0.787 nan 8.230 nan 0.000 0.457 139 N N 0.627 119.487 118.700 0.266 0.000 2.381 139 N HA 0.270 5.010 4.740 -0.000 0.000 0.254 139 N C 1.321 176.899 175.510 0.113 0.000 1.264 139 N CA -0.375 52.789 53.050 0.190 0.000 0.942 139 N CB 0.836 39.411 38.487 0.148 0.000 1.190 139 N HN 0.664 nan 8.380 nan 0.000 0.495 140 V N 0.729 120.695 119.914 0.087 0.000 2.594 140 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 140 V C 2.067 178.194 176.094 0.056 0.000 1.069 140 V CA 1.604 63.941 62.300 0.062 0.000 1.082 140 V CB -0.600 31.253 31.823 0.050 0.000 0.680 140 V HN 0.584 nan 8.190 nan 0.000 0.469 141 E N 0.270 120.506 120.200 0.061 0.000 2.028 141 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 141 E C 1.640 178.302 176.600 0.104 0.000 0.988 141 E CA 1.442 57.881 56.400 0.065 0.000 0.799 141 E CB -0.186 29.545 29.700 0.052 0.000 0.755 141 E HN 0.596 nan 8.360 nan 0.000 0.447 142 D N 0.261 120.717 120.400 0.094 0.000 2.371 142 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 142 D C 1.392 177.760 176.300 0.113 0.000 1.049 142 D CA 0.319 54.396 54.000 0.130 0.000 0.907 142 D CB 0.028 40.825 40.800 -0.004 0.000 0.891 142 D HN 0.125 nan 8.370 nan 0.000 0.531 143 A N 0.888 123.744 122.820 0.061 0.000 1.978 143 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 143 A C 2.011 179.573 177.584 -0.037 0.000 1.170 143 A CA 1.139 53.176 52.037 0.001 0.000 0.636 143 A CB -0.074 18.930 19.000 0.007 0.000 0.810 143 A HN 0.004 nan 8.150 nan 0.000 0.448 144 E N -0.680 119.492 120.200 -0.047 0.000 2.371 144 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 144 E C 1.577 178.049 176.600 -0.214 0.000 1.012 144 E CA 0.521 56.834 56.400 -0.144 0.000 0.860 144 E CB -0.338 29.249 29.700 -0.188 0.000 0.811 144 E HN 0.774 nan 8.360 nan 0.000 0.502 145 H N -0.312 118.710 119.070 -0.080 0.000 2.372 145 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 145 H C 2.234 177.488 175.328 -0.123 0.000 1.065 145 H CA 0.910 56.917 56.048 -0.068 0.000 1.364 145 H CB -0.045 29.635 29.762 -0.137 0.000 1.406 145 H HN -0.001 nan 8.280 nan 0.000 0.521 146 V N 1.723 121.567 119.914 -0.117 0.000 2.490 146 V HA -0.214 3.905 4.120 -0.000 0.000 0.250 146 V C 2.009 177.792 176.094 -0.519 0.000 1.061 146 V CA 1.672 63.733 62.300 -0.397 0.000 1.064 146 V CB -0.283 31.274 31.823 -0.443 0.000 0.670 146 V HN 0.276 nan 8.190 nan 0.000 0.461 147 K N -0.375 119.863 120.400 -0.271 0.000 2.057 147 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 147 K C 2.155 178.689 176.600 -0.110 0.000 1.050 147 K CA 1.698 57.894 56.287 -0.151 0.000 0.935 147 K CB -0.154 32.302 32.500 -0.074 0.000 0.715 147 K HN 0.429 nan 8.250 nan 0.000 0.439 148 E N 1.032 121.152 120.200 -0.134 0.000 2.106 148 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 148 E C 1.710 178.154 176.600 -0.259 0.000 0.984 148 E CA 1.216 57.503 56.400 -0.188 0.000 0.806 148 E CB -0.091 29.500 29.700 -0.181 0.000 0.750 148 E HN 0.281 nan 8.360 nan 0.000 0.458 149 A N -0.224 122.502 122.820 -0.157 0.000 1.972 149 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 149 A C 2.156 179.725 177.584 -0.024 0.000 1.169 149 A CA 1.102 53.071 52.037 -0.113 0.000 0.635 149 A CB -0.842 18.121 19.000 -0.062 0.000 0.810 149 A HN 0.421 nan 8.150 nan 0.000 0.446 150 F N -1.143 118.680 119.950 -0.213 0.000 2.293 150 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 150 F C 2.648 178.242 175.800 -0.345 0.000 1.089 150 F CA 0.624 58.495 58.000 -0.214 0.000 1.377 150 F CB -0.053 38.897 39.000 -0.083 0.000 1.051 150 F HN 0.205 nan 8.300 nan 0.000 0.511 151 R N 1.186 121.538 120.500 -0.247 0.000 2.081 151 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 151 R C 2.172 177.991 176.300 -0.802 0.000 1.131 151 R CA 1.361 57.023 56.100 -0.731 0.000 0.960 151 R CB -0.157 29.909 30.300 -0.391 0.000 0.856 151 R HN 0.237 nan 8.270 nan 0.000 0.436 152 R N -0.417 119.823 120.500 -0.433 0.000 2.115 152 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 152 R C 2.269 178.416 176.300 -0.254 0.000 1.111 152 R CA 1.142 57.052 56.100 -0.316 0.000 0.976 152 R CB -0.210 29.939 30.300 -0.252 0.000 0.870 152 R HN 0.218 nan 8.270 nan 0.000 0.445 153 A N 1.225 123.901 122.820 -0.239 0.000 1.898 153 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 153 A C 1.853 179.403 177.584 -0.056 0.000 1.181 153 A CA 1.186 53.121 52.037 -0.169 0.000 0.620 153 A CB -0.593 18.240 19.000 -0.278 0.000 0.819 153 A HN 0.558 nan 8.150 nan 0.000 0.442 154 Y N -1.135 119.140 120.300 -0.042 0.000 2.529 154 Y HA 0.225 4.775 4.550 -0.000 0.000 0.290 154 Y C 1.351 177.242 175.900 -0.016 0.000 1.177 154 Y CA 0.043 58.129 58.100 -0.022 0.000 1.305 154 Y CB -0.841 37.606 38.460 -0.022 0.000 1.047 154 Y HN 0.181 nan 8.280 nan 0.000 0.522 155 N N 1.070 119.793 118.700 0.039 0.000 2.424 155 N HA -0.014 4.726 4.740 -0.000 0.000 0.178 155 N C 0.678 176.212 175.510 0.041 0.000 1.060 155 N CA 0.595 53.677 53.050 0.053 0.000 0.901 155 N CB 0.092 38.535 38.487 -0.073 0.000 0.979 155 N HN 0.501 nan 8.380 nan 0.000 0.451 156 K N 0.493 120.908 120.400 0.026 0.000 2.399 156 K HA 0.262 4.582 4.320 -0.000 0.000 0.204 156 K C 0.141 176.767 176.600 0.044 0.000 1.023 156 K CA 0.012 56.313 56.287 0.023 0.000 1.127 156 K CB 0.646 33.145 32.500 -0.002 0.000 0.856 156 K HN 0.214 nan 8.250 nan 0.000 0.514 157 I N -4.390 116.221 120.570 0.067 0.000 2.828 157 I HA 0.323 4.493 4.170 -0.000 0.000 0.302 157 I C 0.969 177.121 176.117 0.059 0.000 1.101 157 I CA -0.960 60.378 61.300 0.064 0.000 1.031 157 I CB 1.973 40.019 38.000 0.075 0.000 1.231 157 I HN -0.249 nan 8.210 nan 0.000 0.427 158 T N 1.960 116.541 114.554 0.045 0.000 2.597 158 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 158 T C -1.065 173.649 174.700 0.024 0.000 1.053 158 T CA 1.813 63.934 62.100 0.035 0.000 1.165 158 T CB -1.555 67.333 68.868 0.033 0.000 0.863 158 T HN 0.674 nan 8.240 nan 0.000 0.427 159 P HA 0.320 nan 4.420 nan 0.000 0.275 159 P C -0.650 176.633 177.300 -0.029 0.000 1.266 159 P CA -0.167 62.930 63.100 -0.005 0.000 0.793 159 P CB 0.638 32.334 31.700 -0.007 0.000 1.074 160 S N -0.654 115.008 115.700 -0.064 0.000 2.610 160 S HA 0.423 4.893 4.470 -0.000 0.000 0.273 160 S C -0.062 174.443 174.600 -0.159 0.000 1.274 160 S CA -0.290 57.827 58.200 -0.139 0.000 1.023 160 S CB 0.153 63.279 63.200 -0.124 0.000 0.962 160 S HN 0.507 nan 8.310 nan 0.000 0.523 161 C N 1.537 120.661 119.300 -0.293 0.000 2.898 161 C HA 0.601 5.061 4.460 -0.000 0.000 0.304 161 C C -0.248 174.608 174.990 -0.223 0.000 1.237 161 C CA -1.063 57.829 59.018 -0.210 0.000 1.529 161 C CB 1.525 29.201 27.740 -0.107 0.000 2.021 161 C HN 0.829 nan 8.230 nan 0.000 0.474 162 R N 1.386 121.831 120.500 -0.091 0.000 2.343 162 R HA 0.605 4.945 4.340 -0.000 0.000 0.320 162 R C -1.116 175.204 176.300 0.033 0.000 0.956 162 R CA -0.306 55.770 56.100 -0.040 0.000 0.836 162 R CB 1.097 31.382 30.300 -0.025 0.000 1.151 162 R HN 0.625 nan 8.270 nan 0.000 0.450 163 I N 2.530 123.156 120.570 0.093 0.000 2.337 163 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 163 I C 0.027 176.219 176.117 0.125 0.000 1.046 163 I CA 0.212 61.621 61.300 0.182 0.000 1.324 163 I CB 0.635 38.793 38.000 0.262 0.000 1.409 163 I HN 0.433 nan 8.210 nan 0.000 0.494 164 D N 5.236 125.709 120.400 0.122 0.000 2.492 164 D HA 0.132 4.772 4.640 -0.000 0.000 0.248 164 D C -0.790 175.560 176.300 0.082 0.000 1.101 164 D CA -0.247 53.802 54.000 0.081 0.000 0.840 164 D CB 2.092 42.925 40.800 0.055 0.000 1.209 164 D HN 0.359 nan 8.370 nan 0.000 0.524 165 S N 2.571 118.306 115.700 0.059 0.000 2.399 165 S HA 0.265 4.735 4.470 -0.000 0.000 0.301 165 S C 0.919 175.544 174.600 0.041 0.000 1.093 165 S CA -0.355 57.872 58.200 0.045 0.000 1.077 165 S CB 0.637 63.857 63.200 0.034 0.000 0.980 165 S HN 0.411 nan 8.310 nan 0.000 0.494 166 S N 5.720 121.444 115.700 0.040 0.000 2.315 166 S HA 0.149 4.619 4.470 -0.000 0.000 0.196 166 S C -2.019 172.613 174.600 0.053 0.000 1.045 166 S CA 0.199 58.427 58.200 0.046 0.000 1.055 166 S CB -1.126 62.103 63.200 0.050 0.000 0.963 166 S HN 0.613 nan 8.310 nan 0.000 0.439 167 P HA 0.583 nan 4.420 nan 0.000 0.274 167 P C -1.616 175.725 177.300 0.068 0.000 1.470 167 P CA 0.227 63.371 63.100 0.073 0.000 1.001 167 P CB 0.741 32.502 31.700 0.100 0.000 1.332 168 A N 2.683 125.535 122.820 0.053 0.000 2.480 168 A HA 0.514 4.834 4.320 -0.000 0.000 0.302 168 A C 0.545 178.151 177.584 0.037 0.000 1.151 168 A CA -0.386 51.679 52.037 0.047 0.000 0.907 168 A CB 0.053 19.079 19.000 0.044 0.000 1.487 168 A HN 0.398 nan 8.150 nan 0.000 0.396 169 G N 0.374 109.196 108.800 0.036 0.000 3.605 169 G HA2 0.232 4.192 3.960 -0.000 0.000 0.277 169 G HA3 0.232 4.192 3.960 -0.000 0.000 0.277 169 G C 0.177 175.093 174.900 0.026 0.000 1.093 169 G CA -0.037 45.080 45.100 0.029 0.000 0.821 169 G HN 0.698 nan 8.290 nan 0.000 0.532 170 N N 0.617 119.334 118.700 0.028 0.000 2.376 170 N HA 0.391 5.131 4.740 -0.000 0.000 0.249 170 N C 0.949 176.471 175.510 0.021 0.000 1.140 170 N CA -0.455 52.611 53.050 0.026 0.000 0.870 170 N CB 1.002 39.508 38.487 0.031 0.000 1.124 170 N HN 0.299 nan 8.380 nan 0.000 0.505 171 A N 0.000 122.831 122.820 0.019 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.046 52.037 0.015 0.000 0.836 171 A CB 0.000 19.009 19.000 0.015 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486