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 1lu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKLLFQFDT DATPSVFDVV VGYDGGADHI TGYGNVTPDN VGAYVDGTIY DATA SEQUENCE TRGGKEKQST AIFVGGGDMA AGERVFEAVK KRFFGPFRVS CMLDSNGSNT DATA SEQUENCE TAAAGVALVV KAAGGSVKGK KAVVLAGTGP VGMRSAALLA GEGAEVVLCG DATA SEQUENCE RKLDKAQAAA DSVNKRFKVN VTAAETADDA SRAEAVKGAH FVFTAGAIGL DATA SEQUENCE ELLPQAAWQN ESSIEIVADY NAQPPLGIGG IDATDKGKEY GGKRAFGALG DATA SEQUENCE IGGLKLKLHR ACIAKLFESS EGVFDAEEIY KLAKEMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 3 K N 1.760 122.175 120.400 0.024 0.000 2.414 3 K HA 0.176 4.496 4.320 -0.001 0.000 0.272 3 K C -0.153 176.408 176.600 -0.064 0.000 0.993 3 K CA 0.119 56.401 56.287 -0.008 0.000 0.964 3 K CB 0.246 32.805 32.500 0.097 0.000 0.925 3 K HN 0.467 nan 8.250 nan 0.000 0.487 4 K N 2.958 123.209 120.400 -0.249 0.000 2.315 4 K HA 0.178 4.498 4.320 -0.001 0.000 0.291 4 K C -0.181 176.197 176.600 -0.371 0.000 1.074 4 K CA -0.051 55.898 56.287 -0.564 0.000 0.936 4 K CB 0.189 31.940 32.500 -1.248 0.000 1.049 4 K HN 0.283 nan 8.250 nan 0.000 0.471 5 L N 5.128 126.355 121.223 0.006 0.000 2.280 5 L HA 0.353 4.693 4.340 -0.001 0.000 0.287 5 L C -0.607 176.347 176.870 0.140 0.000 1.023 5 L CA -1.053 53.813 54.840 0.042 0.000 0.819 5 L CB 0.760 42.887 42.059 0.114 0.000 1.212 5 L HN 0.360 nan 8.230 nan 0.000 0.420 6 L N 3.882 125.077 121.223 -0.046 0.000 2.282 6 L HA 0.520 4.859 4.340 -0.001 0.000 0.288 6 L C -0.995 175.631 176.870 -0.407 0.000 1.033 6 L CA 0.244 55.063 54.840 -0.035 0.000 0.807 6 L CB 0.892 42.948 42.059 -0.004 0.000 1.209 6 L HN 0.203 nan 8.230 nan 0.000 0.423 7 F N 3.872 123.778 119.950 -0.073 0.000 2.388 7 F HA 0.421 4.948 4.527 -0.001 0.000 0.358 7 F C 0.298 175.839 175.800 -0.432 0.000 1.122 7 F CA -0.282 57.590 58.000 -0.213 0.000 1.056 7 F CB 1.308 40.144 39.000 -0.272 0.000 1.155 7 F HN 0.461 nan 8.300 nan 0.000 0.461 8 Q N 5.297 125.045 119.800 -0.087 0.000 2.340 8 Q HA 0.402 4.741 4.340 -0.001 0.000 0.259 8 Q C -1.621 174.531 176.000 0.253 0.000 0.964 8 Q CA -0.286 55.552 55.803 0.058 0.000 0.900 8 Q CB 0.710 29.494 28.738 0.077 0.000 1.228 8 Q HN 0.640 nan 8.270 nan 0.000 0.449 9 F N 3.282 123.423 119.950 0.319 0.000 2.347 9 F HA 0.305 4.831 4.527 -0.001 0.000 0.366 9 F C 0.274 176.206 175.800 0.221 0.000 1.107 9 F CA -1.078 57.073 58.000 0.251 0.000 1.058 9 F CB 1.226 40.349 39.000 0.205 0.000 1.236 9 F HN 0.448 nan 8.300 nan 0.000 0.456 10 D N 2.115 122.748 120.400 0.388 0.000 2.256 10 D HA 0.122 4.761 4.640 -0.001 0.000 0.246 10 D C 0.875 177.298 176.300 0.206 0.000 1.042 10 D CA -0.218 53.940 54.000 0.263 0.000 0.841 10 D CB 2.251 43.188 40.800 0.228 0.000 1.223 10 D HN 0.597 nan 8.370 nan 0.000 0.470 11 T N -0.224 114.420 114.554 0.150 0.000 3.088 11 T HA 0.023 4.373 4.350 -0.001 0.000 0.259 11 T C 0.564 175.319 174.700 0.093 0.000 1.122 11 T CA 0.053 62.219 62.100 0.110 0.000 1.095 11 T CB 0.212 69.125 68.868 0.075 0.000 0.930 11 T HN 0.215 nan 8.240 nan 0.000 0.508 12 D N 1.039 121.498 120.400 0.098 0.000 2.411 12 D HA 0.550 5.189 4.640 -0.001 0.000 0.251 12 D C 1.554 177.907 176.300 0.089 0.000 1.201 12 D CA 0.041 54.089 54.000 0.081 0.000 0.996 12 D CB 0.967 41.813 40.800 0.077 0.000 1.101 12 D HN 0.183 nan 8.370 nan 0.000 0.504 13 A N 0.080 122.944 122.820 0.073 0.000 1.978 13 A HA -0.038 4.281 4.320 -0.001 0.000 0.220 13 A C 1.077 178.709 177.584 0.079 0.000 1.170 13 A CA 1.770 53.850 52.037 0.073 0.000 0.636 13 A CB -0.459 18.574 19.000 0.056 0.000 0.810 13 A HN 0.603 nan 8.150 nan 0.000 0.448 14 T N -4.377 110.224 114.554 0.079 0.000 2.896 14 T HA 0.604 4.953 4.350 -0.001 0.000 0.297 14 T C -3.455 171.300 174.700 0.091 0.000 1.108 14 T CA -2.208 59.937 62.100 0.075 0.000 1.004 14 T CB 1.933 70.834 68.868 0.055 0.000 1.159 14 T HN -0.085 nan 8.240 nan 0.000 0.499 15 P HA 0.262 nan 4.420 nan 0.000 0.271 15 P C -0.037 177.322 177.300 0.099 0.000 1.216 15 P CA -0.252 62.913 63.100 0.109 0.000 0.771 15 P CB 0.484 32.235 31.700 0.085 0.000 0.864 16 S N 2.507 118.284 115.700 0.128 0.000 2.544 16 S HA -0.005 4.465 4.470 -0.001 0.000 0.290 16 S C 1.432 176.104 174.600 0.120 0.000 1.276 16 S CA -0.413 57.870 58.200 0.138 0.000 1.075 16 S CB -0.245 63.068 63.200 0.188 0.000 0.849 16 S HN 0.189 nan 8.310 nan 0.000 0.494 17 V N 6.740 126.724 119.914 0.117 0.000 2.358 17 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 17 V C 1.748 177.896 176.094 0.090 0.000 1.047 17 V CA 2.142 64.491 62.300 0.082 0.000 1.035 17 V CB -1.132 30.733 31.823 0.071 0.000 0.658 17 V HN 0.970 nan 8.190 nan 0.000 0.452 18 F N 1.562 121.517 119.950 0.008 0.000 2.065 18 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 18 F C 2.310 178.082 175.800 -0.047 0.000 1.112 18 F CA 2.287 60.287 58.000 -0.000 0.000 1.212 18 F CB -0.249 38.774 39.000 0.038 0.000 0.975 18 F HN 0.233 nan 8.300 nan 0.000 0.476 19 D N -0.115 120.462 120.400 0.294 0.000 2.178 19 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 19 D C 2.501 178.666 176.300 -0.225 0.000 0.980 19 D CA 1.357 55.377 54.000 0.033 0.000 0.842 19 D CB -0.614 40.174 40.800 -0.020 0.000 0.948 19 D HN 0.247 nan 8.370 nan 0.000 0.472 20 V N 0.713 120.544 119.914 -0.139 0.000 2.295 20 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 20 V C 2.677 178.682 176.094 -0.149 0.000 1.049 20 V CA 1.083 63.276 62.300 -0.179 0.000 1.024 20 V CB -0.427 31.366 31.823 -0.050 0.000 0.648 20 V HN 0.057 nan 8.190 nan 0.000 0.447 21 V N -0.156 119.686 119.914 -0.121 0.000 2.261 21 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 21 V C 2.421 178.396 176.094 -0.198 0.000 1.047 21 V CA 2.076 64.308 62.300 -0.113 0.000 1.015 21 V CB -0.624 31.073 31.823 -0.211 0.000 0.642 21 V HN 0.413 nan 8.190 nan 0.000 0.446 22 V N 1.089 120.785 119.914 -0.363 0.000 2.392 22 V HA -0.203 3.917 4.120 -0.001 0.000 0.249 22 V C 2.647 178.532 176.094 -0.350 0.000 1.059 22 V CA 2.149 64.186 62.300 -0.439 0.000 1.051 22 V CB -1.593 29.766 31.823 -0.774 0.000 0.658 22 V HN 0.616 nan 8.190 nan 0.000 0.455 23 G N -1.423 107.158 108.800 -0.364 0.000 2.446 23 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 23 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 23 G C 1.509 176.257 174.900 -0.253 0.000 1.168 23 G CA 1.001 45.897 45.100 -0.340 0.000 0.771 23 G HN 0.543 nan 8.290 nan 0.000 0.551 24 Y N 0.821 121.019 120.300 -0.170 0.000 2.242 24 Y HA -0.055 4.495 4.550 -0.001 0.000 0.291 24 Y C 2.514 178.328 175.900 -0.142 0.000 1.137 24 Y CA 0.958 58.967 58.100 -0.153 0.000 1.181 24 Y CB 0.206 38.575 38.460 -0.152 0.000 0.989 24 Y HN 0.132 nan 8.280 nan 0.000 0.527 25 D N -0.873 119.526 120.400 -0.002 0.000 2.348 25 D HA -0.062 4.577 4.640 -0.001 0.000 0.216 25 D C 2.005 178.275 176.300 -0.050 0.000 0.970 25 D CA 0.922 54.896 54.000 -0.045 0.000 0.889 25 D CB -0.268 40.480 40.800 -0.086 0.000 0.912 25 D HN 0.414 nan 8.370 nan 0.000 0.524 26 G N -0.715 108.051 108.800 -0.056 0.000 2.985 26 G HA2 0.280 4.240 3.960 -0.001 0.000 0.209 26 G HA3 0.280 4.240 3.960 -0.001 0.000 0.209 26 G C 1.211 176.117 174.900 0.010 0.000 1.165 26 G CA 0.409 45.492 45.100 -0.027 0.000 0.776 26 G HN 0.378 nan 8.290 nan 0.000 0.541 27 G N -1.255 107.537 108.800 -0.013 0.000 2.201 27 G HA2 0.145 4.104 3.960 -0.001 0.000 0.212 27 G HA3 0.145 4.104 3.960 -0.001 0.000 0.212 27 G C 0.592 175.407 174.900 -0.143 0.000 0.994 27 G CA 0.114 45.185 45.100 -0.048 0.000 0.644 27 G HN 1.278 nan 8.290 nan 0.000 0.508 28 A N 0.425 123.181 122.820 -0.107 0.000 2.531 28 A HA 0.490 4.809 4.320 -0.001 0.000 0.236 28 A C 1.183 178.644 177.584 -0.205 0.000 1.062 28 A CA 1.075 52.958 52.037 -0.257 0.000 0.760 28 A CB 0.273 19.155 19.000 -0.197 0.000 0.995 28 A HN 0.198 nan 8.150 nan 0.000 0.501 29 D N -0.141 120.060 120.400 -0.330 0.000 2.240 29 D HA 0.051 4.691 4.640 -0.001 0.000 0.206 29 D C -0.054 175.927 176.300 -0.532 0.000 0.963 29 D CA 1.327 55.103 54.000 -0.373 0.000 0.863 29 D CB 0.119 40.678 40.800 -0.401 0.000 0.973 29 D HN 0.648 nan 8.370 nan 0.000 0.501 30 H N -0.737 118.330 119.070 -0.003 0.000 2.954 30 H HA 0.421 4.977 4.556 -0.001 0.000 0.361 30 H C -0.531 174.678 175.328 -0.199 0.000 1.122 30 H CA -0.465 55.600 56.048 0.028 0.000 1.217 30 H CB 1.828 31.560 29.762 -0.050 0.000 1.776 30 H HN -0.159 nan 8.280 nan 0.000 0.533 31 I N 2.268 122.764 120.570 -0.122 0.000 2.436 31 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 31 I C -0.186 175.805 176.117 -0.210 0.000 1.010 31 I CA -0.391 60.706 61.300 -0.338 0.000 1.098 31 I CB 2.054 39.694 38.000 -0.599 0.000 1.266 31 I HN 0.382 nan 8.210 nan 0.000 0.434 32 T N 4.503 118.871 114.554 -0.310 0.000 2.791 32 T HA 0.524 4.874 4.350 -0.001 0.000 0.288 32 T C 0.124 174.784 174.700 -0.067 0.000 0.999 32 T CA -0.623 61.367 62.100 -0.183 0.000 0.952 32 T CB 1.464 70.240 68.868 -0.154 0.000 0.938 32 T HN 0.778 nan 8.240 nan 0.000 0.444 33 G N 2.002 110.726 108.800 -0.127 0.000 2.420 33 G HA2 0.662 4.621 3.960 -0.001 0.000 0.331 33 G HA3 0.662 4.621 3.960 -0.001 0.000 0.331 33 G C -1.710 173.051 174.900 -0.232 0.000 1.168 33 G CA -0.518 44.561 45.100 -0.035 0.000 0.936 33 G HN 0.567 nan 8.290 nan 0.000 0.479 34 Y N -0.192 120.191 120.300 0.138 0.000 2.425 34 Y HA 0.635 5.185 4.550 -0.001 0.000 0.344 34 Y C 0.787 176.776 175.900 0.149 0.000 0.969 34 Y CA -0.514 57.646 58.100 0.100 0.000 1.052 34 Y CB 2.557 41.000 38.460 -0.029 0.000 1.215 34 Y HN 0.787 nan 8.280 nan 0.000 0.451 35 G N 0.571 109.514 108.800 0.238 0.000 2.601 35 G HA2 0.321 4.280 3.960 -0.001 0.000 0.317 35 G HA3 0.321 4.280 3.960 -0.001 0.000 0.317 35 G C -0.277 174.747 174.900 0.207 0.000 1.246 35 G CA -1.007 44.210 45.100 0.196 0.000 1.012 35 G HN 0.777 nan 8.290 nan 0.000 0.494 36 N N -1.795 116.999 118.700 0.156 0.000 2.714 36 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 36 N C 0.249 175.844 175.510 0.142 0.000 1.117 36 N CA 0.808 53.937 53.050 0.131 0.000 0.719 36 N CB -1.346 37.212 38.487 0.119 0.000 1.081 36 N HN 0.317 nan 8.380 nan 0.000 0.557 37 V N 0.832 120.849 119.914 0.171 0.000 2.614 37 V HA 0.381 4.501 4.120 -0.001 0.000 0.291 37 V C 1.216 177.347 176.094 0.063 0.000 1.049 37 V CA 0.329 62.715 62.300 0.144 0.000 1.038 37 V CB 1.511 33.442 31.823 0.180 0.000 0.980 37 V HN 0.455 nan 8.190 nan 0.000 0.481 38 T N 2.178 116.730 114.554 -0.003 0.000 2.887 38 T HA 0.493 4.843 4.350 -0.001 0.000 0.292 38 T C -2.355 172.304 174.700 -0.069 0.000 1.087 38 T CA -2.042 60.043 62.100 -0.024 0.000 1.009 38 T CB 2.172 71.022 68.868 -0.031 0.000 1.203 38 T HN 0.291 nan 8.240 nan 0.000 0.518 39 P HA -0.002 nan 4.420 nan 0.000 0.220 39 P C 0.725 177.956 177.300 -0.114 0.000 1.148 39 P CA 0.905 63.956 63.100 -0.082 0.000 0.803 39 P CB 0.050 31.715 31.700 -0.060 0.000 0.782 40 D N -0.860 119.475 120.400 -0.108 0.000 2.123 40 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 40 D C 1.481 177.668 176.300 -0.188 0.000 0.976 40 D CA 1.233 55.159 54.000 -0.125 0.000 0.831 40 D CB -0.752 39.991 40.800 -0.095 0.000 0.974 40 D HN 0.313 nan 8.370 nan 0.000 0.469 41 N N 0.279 118.841 118.700 -0.231 0.000 2.373 41 N HA -0.072 4.668 4.740 -0.001 0.000 0.181 41 N C 1.478 176.593 175.510 -0.659 0.000 1.082 41 N CA 0.127 52.938 53.050 -0.399 0.000 0.885 41 N CB -0.345 37.919 38.487 -0.371 0.000 0.977 41 N HN 0.008 nan 8.380 nan 0.000 0.462 42 V N 0.318 119.952 119.914 -0.467 0.000 2.809 42 V HA 0.050 4.170 4.120 -0.001 0.000 0.256 42 V C 2.035 177.858 176.094 -0.451 0.000 1.080 42 V CA 1.728 63.716 62.300 -0.519 0.000 1.102 42 V CB -1.024 30.597 31.823 -0.336 0.000 0.705 42 V HN 0.452 nan 8.190 nan 0.000 0.475 43 G N -0.131 108.466 108.800 -0.339 0.000 2.491 43 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 43 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 43 G C 1.768 176.537 174.900 -0.219 0.000 1.180 43 G CA 1.067 46.027 45.100 -0.234 0.000 0.774 43 G HN 0.706 nan 8.290 nan 0.000 0.562 44 A N -0.097 122.541 122.820 -0.303 0.000 1.972 44 A HA 0.016 4.336 4.320 -0.001 0.000 0.219 44 A C 2.195 179.679 177.584 -0.167 0.000 1.169 44 A CA 1.460 53.361 52.037 -0.227 0.000 0.635 44 A CB -0.600 18.234 19.000 -0.276 0.000 0.810 44 A HN 0.567 nan 8.150 nan 0.000 0.446 45 Y N -0.776 119.341 120.300 -0.305 0.000 2.200 45 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 45 Y C 2.555 178.332 175.900 -0.203 0.000 1.137 45 Y CA 0.720 58.592 58.100 -0.380 0.000 1.163 45 Y CB -0.229 37.744 38.460 -0.813 0.000 0.988 45 Y HN 0.124 nan 8.280 nan 0.000 0.518 46 V N 0.214 120.121 119.914 -0.011 0.000 2.407 46 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 46 V C 1.610 177.679 176.094 -0.042 0.000 1.055 46 V CA 1.879 64.204 62.300 0.041 0.000 1.049 46 V CB -0.533 31.268 31.823 -0.037 0.000 0.662 46 V HN 0.413 nan 8.190 nan 0.000 0.455 47 D N 0.912 121.277 120.400 -0.059 0.000 2.123 47 D HA -0.144 4.496 4.640 -0.001 0.000 0.196 47 D C 2.241 178.502 176.300 -0.065 0.000 0.992 47 D CA 1.724 55.685 54.000 -0.065 0.000 0.833 47 D CB -0.656 40.226 40.800 0.137 0.000 0.954 47 D HN 0.477 nan 8.370 nan 0.000 0.455 48 G N 0.058 108.838 108.800 -0.034 0.000 2.462 48 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 48 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 48 G C 1.676 176.498 174.900 -0.130 0.000 1.121 48 G CA 1.827 46.891 45.100 -0.061 0.000 0.758 48 G HN 0.454 nan 8.290 nan 0.000 0.559 49 T N -0.871 113.590 114.554 -0.155 0.000 3.054 49 T HA 0.101 4.450 4.350 -0.001 0.000 0.259 49 T C 2.263 176.916 174.700 -0.078 0.000 1.092 49 T CA 0.872 62.909 62.100 -0.105 0.000 1.121 49 T CB -0.176 68.684 68.868 -0.014 0.000 0.912 49 T HN 0.525 nan 8.240 nan 0.000 0.489 50 I N -3.394 117.043 120.570 -0.221 0.000 3.956 50 I HA 0.397 4.566 4.170 -0.001 0.000 0.333 50 I C 0.696 176.573 176.117 -0.399 0.000 1.302 50 I CA -0.416 60.681 61.300 -0.338 0.000 1.122 50 I CB -0.113 37.587 38.000 -0.500 0.000 1.013 50 I HN 0.074 nan 8.210 nan 0.000 0.405 51 Y N 1.408 121.678 120.300 -0.049 0.000 2.682 51 Y HA 0.222 4.772 4.550 -0.001 0.000 0.251 51 Y C 1.738 177.632 175.900 -0.010 0.000 1.172 51 Y CA -0.053 58.001 58.100 -0.076 0.000 1.186 51 Y CB 0.664 39.047 38.460 -0.129 0.000 1.216 51 Y HN 0.232 nan 8.280 nan 0.000 0.540 52 T N -2.958 111.670 114.554 0.123 0.000 2.971 52 T HA 0.351 4.700 4.350 -0.001 0.000 0.252 52 T C 0.515 175.276 174.700 0.101 0.000 1.022 52 T CA -0.138 62.026 62.100 0.105 0.000 0.980 52 T CB 0.400 69.321 68.868 0.087 0.000 1.044 52 T HN 0.004 nan 8.240 nan 0.000 0.501 53 R N 0.109 120.670 120.500 0.103 0.000 2.686 53 R HA 0.690 5.029 4.340 -0.001 0.000 0.283 53 R C -0.569 175.790 176.300 0.099 0.000 0.978 53 R CA -0.798 55.360 56.100 0.095 0.000 0.897 53 R CB 2.303 32.659 30.300 0.094 0.000 1.192 53 R HN 0.318 nan 8.270 nan 0.000 0.457 54 G N -0.063 108.788 108.800 0.084 0.000 2.600 54 G HA2 0.618 4.578 3.960 -0.001 0.000 0.303 54 G HA3 0.618 4.578 3.960 -0.001 0.000 0.303 54 G C 0.031 174.957 174.900 0.043 0.000 1.253 54 G CA -0.217 44.929 45.100 0.076 0.000 0.974 54 G HN 0.777 nan 8.290 nan 0.000 0.483 55 G N 0.157 108.968 108.800 0.019 0.000 2.547 55 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.271 55 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.271 55 G C 1.209 176.111 174.900 0.003 0.000 1.209 55 G CA 0.807 45.910 45.100 0.004 0.000 0.959 55 G HN 1.010 nan 8.290 nan 0.000 0.563 56 K N 0.764 121.170 120.400 0.009 0.000 2.439 56 K HA 0.039 4.358 4.320 -0.001 0.000 0.197 56 K C 2.040 178.658 176.600 0.030 0.000 1.041 56 K CA 1.364 57.659 56.287 0.014 0.000 0.970 56 K CB -0.119 32.390 32.500 0.015 0.000 0.773 56 K HN 0.427 nan 8.250 nan 0.000 0.479 57 E N 0.962 121.184 120.200 0.037 0.000 2.268 57 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 57 E C 1.346 177.987 176.600 0.069 0.000 0.995 57 E CA 0.826 57.258 56.400 0.055 0.000 0.836 57 E CB 0.123 29.857 29.700 0.057 0.000 0.763 57 E HN 0.346 nan 8.360 nan 0.000 0.491 58 K N 0.909 121.338 120.400 0.049 0.000 2.063 58 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 58 K C 2.186 178.823 176.600 0.061 0.000 1.048 58 K CA 1.521 57.834 56.287 0.043 0.000 0.928 58 K CB -0.187 32.309 32.500 -0.005 0.000 0.713 58 K HN 0.246 nan 8.250 nan 0.000 0.442 59 Q N 0.107 119.943 119.800 0.060 0.000 2.508 59 Q HA -0.031 4.309 4.340 -0.001 0.000 0.214 59 Q C 0.970 177.096 176.000 0.210 0.000 0.979 59 Q CA 1.162 57.018 55.803 0.088 0.000 0.911 59 Q CB 0.058 28.840 28.738 0.073 0.000 0.969 59 Q HN -0.034 nan 8.270 nan 0.000 0.504 60 S N 0.289 116.118 115.700 0.215 0.000 2.631 60 S HA 0.097 4.566 4.470 -0.001 0.000 0.217 60 S C -0.278 174.562 174.600 0.399 0.000 0.958 60 S CA 0.035 58.414 58.200 0.297 0.000 0.920 60 S CB 0.432 63.711 63.200 0.132 0.000 0.776 60 S HN 0.352 nan 8.310 nan 0.000 0.517 61 T N 2.001 116.773 114.554 0.362 0.000 2.861 61 T HA 0.775 5.125 4.350 -0.001 0.000 0.287 61 T C -0.543 174.303 174.700 0.242 0.000 1.003 61 T CA -0.525 61.809 62.100 0.391 0.000 0.977 61 T CB 1.907 70.966 68.868 0.318 0.000 0.996 61 T HN 0.169 nan 8.240 nan 0.000 0.448 62 A N 2.496 125.435 122.820 0.199 0.000 2.594 62 A HA 0.921 5.240 4.320 -0.001 0.000 0.291 62 A C -1.568 176.062 177.584 0.078 0.000 1.105 62 A CA -0.767 51.244 52.037 -0.044 0.000 0.694 62 A CB 1.227 19.886 19.000 -0.569 0.000 1.291 62 A HN 0.789 nan 8.150 nan 0.000 0.410 63 I N 0.385 120.995 120.570 0.066 0.000 2.509 63 I HA 0.512 4.682 4.170 -0.001 0.000 0.293 63 I C -1.372 174.815 176.117 0.117 0.000 1.020 63 I CA -0.380 60.944 61.300 0.040 0.000 1.088 63 I CB 2.004 40.076 38.000 0.120 0.000 1.267 63 I HN 0.645 nan 8.210 nan 0.000 0.430 64 F N 6.721 126.608 119.950 -0.104 0.000 2.507 64 F HA 0.623 5.150 4.527 -0.001 0.000 0.328 64 F C -1.223 174.601 175.800 0.039 0.000 1.136 64 F CA -0.574 57.422 58.000 -0.008 0.000 0.930 64 F CB 1.357 40.337 39.000 -0.032 0.000 1.166 64 F HN 0.031 nan 8.300 nan 0.000 0.436 65 V N 6.123 125.837 119.914 -0.334 0.000 2.435 65 V HA 0.895 5.014 4.120 -0.001 0.000 0.290 65 V C 0.209 176.056 176.094 -0.413 0.000 1.030 65 V CA 0.035 62.271 62.300 -0.108 0.000 0.881 65 V CB 0.892 32.785 31.823 0.116 0.000 0.983 65 V HN 1.017 nan 8.190 nan 0.000 0.445 66 G N 2.148 110.919 108.800 -0.048 0.000 2.815 66 G HA2 0.885 4.845 3.960 -0.001 0.000 0.305 66 G HA3 0.885 4.845 3.960 -0.001 0.000 0.305 66 G C -0.308 174.645 174.900 0.089 0.000 1.277 66 G CA -0.047 45.053 45.100 -0.001 0.000 0.795 66 G HN 1.483 nan 8.290 nan 0.000 0.528 67 G N -2.593 106.267 108.800 0.100 0.000 2.354 67 G HA2 0.468 4.428 3.960 -0.001 0.000 0.582 67 G HA3 0.468 4.428 3.960 -0.001 0.000 0.582 67 G C 0.749 175.669 174.900 0.034 0.000 1.316 67 G CA 0.426 45.574 45.100 0.080 0.000 0.995 67 G HN 1.775 nan 8.290 nan 0.000 0.573 68 G N -1.067 107.748 108.800 0.026 0.000 2.453 68 G HA2 0.210 4.170 3.960 -0.001 0.000 0.215 68 G HA3 0.210 4.170 3.960 -0.001 0.000 0.215 68 G C 0.531 175.425 174.900 -0.009 0.000 1.147 68 G CA 1.276 46.377 45.100 0.002 0.000 0.802 68 G HN 0.772 nan 8.290 nan 0.000 0.535 69 D N 0.677 121.077 120.400 -0.000 0.000 2.374 69 D HA 0.130 4.769 4.640 -0.001 0.000 0.240 69 D C 1.529 177.819 176.300 -0.017 0.000 1.229 69 D CA -0.318 53.678 54.000 -0.006 0.000 0.895 69 D CB 0.738 41.541 40.800 0.004 0.000 1.046 69 D HN 0.136 nan 8.370 nan 0.000 0.498 70 M N 3.927 123.508 119.600 -0.030 0.000 2.080 70 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 70 M C 1.690 177.970 176.300 -0.034 0.000 1.068 70 M CA 1.779 57.052 55.300 -0.044 0.000 1.109 70 M CB 0.108 32.678 32.600 -0.051 0.000 1.342 70 M HN 0.436 nan 8.290 nan 0.000 0.405 71 A N 0.249 123.055 122.820 -0.024 0.000 1.902 71 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 71 A C 2.314 179.891 177.584 -0.011 0.000 1.181 71 A CA 1.913 53.939 52.037 -0.019 0.000 0.623 71 A CB -1.217 17.774 19.000 -0.016 0.000 0.818 71 A HN 0.676 nan 8.150 nan 0.000 0.443 72 A N -0.429 122.387 122.820 -0.005 0.000 1.883 72 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 72 A C 2.433 180.025 177.584 0.014 0.000 1.186 72 A CA 2.075 54.115 52.037 0.006 0.000 0.624 72 A CB -1.442 17.566 19.000 0.013 0.000 0.822 72 A HN 0.761 nan 8.150 nan 0.000 0.444 73 G N -0.655 108.147 108.800 0.003 0.000 2.418 73 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 73 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 73 G C 1.415 176.326 174.900 0.019 0.000 1.158 73 G CA 0.999 46.100 45.100 0.002 0.000 0.771 73 G HN 0.660 nan 8.290 nan 0.000 0.545 74 E N 0.123 120.320 120.200 -0.004 0.000 2.077 74 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 74 E C 2.751 179.388 176.600 0.061 0.000 0.989 74 E CA 0.619 57.034 56.400 0.024 0.000 0.800 74 E CB -0.091 29.599 29.700 -0.016 0.000 0.746 74 E HN 0.347 nan 8.360 nan 0.000 0.452 75 R N 0.246 120.762 120.500 0.027 0.000 2.092 75 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 75 R C 2.387 178.700 176.300 0.022 0.000 1.119 75 R CA 0.941 57.049 56.100 0.013 0.000 0.970 75 R CB -0.213 30.085 30.300 -0.004 0.000 0.864 75 R HN 0.065 nan 8.270 nan 0.000 0.440 76 V N 0.503 120.448 119.914 0.051 0.000 2.358 76 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 76 V C 1.891 178.039 176.094 0.091 0.000 1.047 76 V CA 1.484 63.816 62.300 0.055 0.000 1.035 76 V CB -0.516 31.362 31.823 0.091 0.000 0.658 76 V HN 0.169 nan 8.190 nan 0.000 0.452 77 F N 1.172 121.098 119.950 -0.040 0.000 2.134 77 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 77 F C 2.478 178.231 175.800 -0.079 0.000 1.097 77 F CA 1.727 59.697 58.000 -0.050 0.000 1.264 77 F CB -0.176 38.792 39.000 -0.054 0.000 1.001 77 F HN 0.134 nan 8.300 nan 0.000 0.479 78 E N 0.244 120.449 120.200 0.009 0.000 2.077 78 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 78 E C 2.395 178.896 176.600 -0.166 0.000 0.989 78 E CA 1.182 57.523 56.400 -0.098 0.000 0.800 78 E CB -0.909 28.766 29.700 -0.041 0.000 0.746 78 E HN 0.435 nan 8.360 nan 0.000 0.452 79 A N 0.778 123.519 122.820 -0.133 0.000 2.015 79 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 79 A C 2.578 180.011 177.584 -0.251 0.000 1.163 79 A CA 1.118 53.061 52.037 -0.158 0.000 0.646 79 A CB -0.435 18.492 19.000 -0.120 0.000 0.806 79 A HN 0.131 nan 8.150 nan 0.000 0.448 80 V N 0.006 119.733 119.914 -0.312 0.000 2.270 80 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 80 V C 2.436 177.989 176.094 -0.902 0.000 1.043 80 V CA 2.388 64.394 62.300 -0.491 0.000 1.014 80 V CB -0.600 30.997 31.823 -0.377 0.000 0.645 80 V HN 0.567 nan 8.190 nan 0.000 0.447 81 K N 0.191 120.133 120.400 -0.763 0.000 2.097 81 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 81 K C 2.199 178.578 176.600 -0.369 0.000 1.049 81 K CA 1.483 57.385 56.287 -0.641 0.000 0.933 81 K CB -0.240 32.049 32.500 -0.353 0.000 0.717 81 K HN 0.302 nan 8.250 nan 0.000 0.442 82 K N 0.871 121.107 120.400 -0.273 0.000 2.280 82 K HA -0.155 4.165 4.320 -0.001 0.000 0.202 82 K C 2.112 178.664 176.600 -0.080 0.000 1.047 82 K CA 1.041 57.251 56.287 -0.128 0.000 0.942 82 K CB 0.111 32.543 32.500 -0.114 0.000 0.739 82 K HN -0.120 nan 8.250 nan 0.000 0.457 83 R N -0.136 120.250 120.500 -0.190 0.000 2.153 83 R HA 0.038 4.378 4.340 -0.001 0.000 0.218 83 R C -0.086 176.324 176.300 0.184 0.000 1.072 83 R CA 0.564 56.630 56.100 -0.055 0.000 0.990 83 R CB -0.161 30.041 30.300 -0.164 0.000 0.889 83 R HN -0.052 nan 8.270 nan 0.000 0.452 84 F N 0.631 120.615 119.950 0.056 0.000 2.539 84 F HA 0.205 4.731 4.527 -0.001 0.000 0.340 84 F C 0.209 176.144 175.800 0.225 0.000 1.185 84 F CA -0.516 57.511 58.000 0.045 0.000 1.333 84 F CB 0.027 39.018 39.000 -0.015 0.000 1.152 84 F HN -0.004 nan 8.300 nan 0.000 0.602 85 F N -1.088 119.037 119.950 0.292 0.000 2.639 85 F HA 0.607 5.133 4.527 -0.001 0.000 0.320 85 F C -0.111 175.802 175.800 0.188 0.000 1.128 85 F CA -0.795 57.334 58.000 0.215 0.000 1.037 85 F CB 0.711 39.835 39.000 0.207 0.000 1.288 85 F HN 0.897 nan 8.300 nan 0.000 0.463 86 G N 3.466 112.406 108.800 0.234 0.000 2.583 86 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.292 86 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.292 86 G C -1.800 173.018 174.900 -0.138 0.000 1.203 86 G CA 0.129 45.258 45.100 0.048 0.000 0.987 86 G HN 0.844 nan 8.290 nan 0.000 0.554 87 P HA 0.241 nan 4.420 nan 0.000 0.255 87 P C 0.261 177.298 177.300 -0.439 0.000 1.248 87 P CA 0.189 63.063 63.100 -0.377 0.000 0.807 87 P CB -0.045 31.405 31.700 -0.417 0.000 1.150 88 F N 3.313 123.040 119.950 -0.371 0.000 2.515 88 F HA 0.268 4.795 4.527 -0.001 0.000 0.353 88 F C 1.439 176.938 175.800 -0.502 0.000 1.213 88 F CA -0.571 57.136 58.000 -0.489 0.000 1.194 88 F CB 0.199 38.708 39.000 -0.819 0.000 1.488 88 F HN -0.059 nan 8.300 nan 0.000 0.619 89 R N 0.461 120.716 120.500 -0.407 0.000 2.728 89 R HA 0.830 5.170 4.340 -0.001 0.000 0.274 89 R C -1.929 173.967 176.300 -0.674 0.000 1.030 89 R CA -1.116 54.376 56.100 -1.015 0.000 0.876 89 R CB 1.690 31.216 30.300 -1.290 0.000 1.259 89 R HN 0.148 nan 8.270 nan 0.000 0.468 90 V N -2.137 117.326 119.914 -0.751 0.000 3.159 90 V HA 0.637 4.757 4.120 -0.001 0.000 0.308 90 V C -0.156 175.828 176.094 -0.184 0.000 1.190 90 V CA -1.108 61.035 62.300 -0.261 0.000 1.037 90 V CB 1.902 33.700 31.823 -0.040 0.000 1.060 90 V HN 0.843 nan 8.190 nan 0.000 0.437 91 S N 0.848 116.508 115.700 -0.066 0.000 2.579 91 S HA 0.575 5.045 4.470 -0.001 0.000 0.275 91 S C 0.047 174.719 174.600 0.121 0.000 1.345 91 S CA 0.205 58.422 58.200 0.028 0.000 1.031 91 S CB 0.337 63.533 63.200 -0.008 0.000 0.892 91 S HN 1.533 nan 8.310 nan 0.000 0.529 92 C N 2.266 121.713 119.300 0.245 0.000 3.090 92 C HA 0.878 5.338 4.460 -0.001 0.000 0.305 92 C C -0.579 174.688 174.990 0.461 0.000 1.292 92 C CA -1.097 58.114 59.018 0.323 0.000 1.482 92 C CB 0.640 28.570 27.740 0.316 0.000 1.897 92 C HN 0.925 nan 8.230 nan 0.000 0.469 93 M N 2.368 122.198 119.600 0.384 0.000 2.501 93 M HA 0.804 5.284 4.480 -0.001 0.000 0.293 93 M C -2.222 173.908 176.300 -0.283 0.000 1.192 93 M CA -0.651 54.749 55.300 0.167 0.000 0.886 93 M CB 2.092 34.767 32.600 0.125 0.000 1.710 93 M HN 0.938 nan 8.290 nan 0.000 0.457 94 L N 3.512 124.331 121.223 -0.672 0.000 2.362 94 L HA 0.740 5.079 4.340 -0.001 0.000 0.275 94 L C -1.931 174.563 176.870 -0.628 0.000 0.998 94 L CA 0.315 54.604 54.840 -0.918 0.000 0.820 94 L CB 1.943 43.151 42.059 -1.420 0.000 1.270 94 L HN 0.780 nan 8.230 nan 0.000 0.415 95 D N 2.209 122.236 120.400 -0.622 0.000 2.419 95 D HA 0.303 4.942 4.640 -0.001 0.000 0.219 95 D C -1.584 174.585 176.300 -0.217 0.000 1.349 95 D CA -0.069 53.719 54.000 -0.353 0.000 0.964 95 D CB 1.418 42.061 40.800 -0.262 0.000 1.463 95 D HN 0.424 nan 8.370 nan 0.000 0.573 96 S N 3.210 118.815 115.700 -0.159 0.000 2.464 96 S HA 0.254 4.724 4.470 -0.001 0.000 0.313 96 S C 0.144 174.702 174.600 -0.070 0.000 1.078 96 S CA -0.619 57.531 58.200 -0.083 0.000 1.096 96 S CB 0.227 63.375 63.200 -0.087 0.000 1.032 96 S HN 0.468 nan 8.310 nan 0.000 0.498 97 N N 2.327 121.005 118.700 -0.037 0.000 2.705 97 N HA -0.198 4.542 4.740 -0.001 0.000 0.255 97 N C 0.910 176.330 175.510 -0.149 0.000 1.008 97 N CA 1.224 54.208 53.050 -0.109 0.000 0.742 97 N CB -1.460 36.962 38.487 -0.107 0.000 0.906 97 N HN 1.152 nan 8.380 nan 0.000 0.541 98 G N -1.762 106.972 108.800 -0.109 0.000 2.155 98 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.257 98 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.257 98 G C 1.221 176.040 174.900 -0.134 0.000 0.983 98 G CA 1.642 46.677 45.100 -0.109 0.000 0.676 98 G HN 1.117 nan 8.290 nan 0.000 0.528 99 S N 0.265 115.880 115.700 -0.141 0.000 2.368 99 S HA -0.264 4.205 4.470 -0.001 0.000 0.226 99 S C 2.010 176.518 174.600 -0.153 0.000 1.044 99 S CA 1.858 59.966 58.200 -0.153 0.000 1.062 99 S CB -0.317 62.803 63.200 -0.132 0.000 0.931 99 S HN 0.526 nan 8.310 nan 0.000 0.440 100 N N 1.553 120.172 118.700 -0.135 0.000 2.197 100 N HA -0.017 4.723 4.740 -0.001 0.000 0.184 100 N C 2.268 177.740 175.510 -0.063 0.000 1.030 100 N CA 2.068 55.056 53.050 -0.104 0.000 0.851 100 N CB -1.163 37.265 38.487 -0.099 0.000 1.003 100 N HN 0.818 nan 8.380 nan 0.000 0.430 101 T N -1.501 113.019 114.554 -0.058 0.000 2.788 101 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 101 T C 1.972 176.697 174.700 0.041 0.000 1.044 101 T CA 1.573 63.679 62.100 0.011 0.000 1.139 101 T CB -0.799 68.077 68.868 0.013 0.000 0.867 101 T HN 0.035 nan 8.240 nan 0.000 0.454 102 T N 2.034 116.582 114.554 -0.010 0.000 2.770 102 T HA 0.190 4.540 4.350 -0.001 0.000 0.263 102 T C 2.521 177.221 174.700 -0.001 0.000 1.039 102 T CA 1.162 63.265 62.100 0.005 0.000 1.142 102 T CB -0.811 68.001 68.868 -0.092 0.000 0.868 102 T HN 0.579 nan 8.240 nan 0.000 0.435 103 A N 1.518 124.250 122.820 -0.145 0.000 1.902 103 A HA 0.128 4.448 4.320 -0.001 0.000 0.217 103 A C 2.626 180.207 177.584 -0.005 0.000 1.181 103 A CA 1.897 53.845 52.037 -0.149 0.000 0.623 103 A CB -1.120 17.730 19.000 -0.251 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 A N -0.188 122.645 122.820 0.022 0.000 1.902 104 A HA 0.164 4.484 4.320 -0.001 0.000 0.217 104 A C 2.507 180.219 177.584 0.214 0.000 1.181 104 A CA 2.095 54.230 52.037 0.164 0.000 0.623 104 A CB -1.008 18.117 19.000 0.208 0.000 0.818 104 A HN 1.058 nan 8.150 nan 0.000 0.443 105 A N -0.476 122.441 122.820 0.162 0.000 1.902 105 A HA 0.123 4.443 4.320 -0.001 0.000 0.217 105 A C 2.404 180.074 177.584 0.144 0.000 1.181 105 A CA 1.981 54.108 52.037 0.149 0.000 0.623 105 A CB -1.365 17.726 19.000 0.152 0.000 0.818 105 A HN 0.694 nan 8.150 nan 0.000 0.443 106 G N -0.645 108.294 108.800 0.232 0.000 2.414 106 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.215 106 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.215 106 G C 1.513 176.515 174.900 0.171 0.000 1.188 106 G CA 1.211 46.446 45.100 0.224 0.000 0.783 106 G HN 0.309 nan 8.290 nan 0.000 0.537 107 V N 1.614 121.657 119.914 0.215 0.000 2.407 107 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 107 V C 3.312 179.489 176.094 0.139 0.000 1.055 107 V CA 1.972 64.346 62.300 0.123 0.000 1.049 107 V CB -0.752 30.965 31.823 -0.176 0.000 0.662 107 V HN 0.476 nan 8.190 nan 0.000 0.455 108 A N -0.412 122.558 122.820 0.251 0.000 1.930 108 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 108 A C 2.205 179.770 177.584 -0.031 0.000 1.175 108 A CA 1.623 53.757 52.037 0.162 0.000 0.627 108 A CB -0.451 18.595 19.000 0.077 0.000 0.815 108 A HN 0.503 nan 8.150 nan 0.000 0.443 109 L N -0.784 120.362 121.223 -0.128 0.000 2.093 109 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 109 L C 2.512 179.044 176.870 -0.562 0.000 1.085 109 L CA 0.814 55.453 54.840 -0.334 0.000 0.755 109 L CB -0.399 41.377 42.059 -0.472 0.000 0.904 109 L HN 0.236 nan 8.230 nan 0.000 0.435 110 V N -0.870 118.716 119.914 -0.548 0.000 2.307 110 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 110 V C 2.383 178.310 176.094 -0.279 0.000 1.045 110 V CA 1.483 63.500 62.300 -0.471 0.000 1.024 110 V CB -0.159 31.471 31.823 -0.322 0.000 0.651 110 V HN 0.181 nan 8.190 nan 0.000 0.449 111 V N 0.077 119.876 119.914 -0.192 0.000 2.407 111 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 111 V C 2.421 178.468 176.094 -0.079 0.000 1.055 111 V CA 2.388 64.602 62.300 -0.143 0.000 1.049 111 V CB -0.669 31.135 31.823 -0.031 0.000 0.662 111 V HN 0.584 nan 8.190 nan 0.000 0.455 112 K N 0.458 120.819 120.400 -0.064 0.000 2.025 112 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 112 K C 2.133 178.747 176.600 0.023 0.000 1.049 112 K CA 1.572 57.848 56.287 -0.018 0.000 0.933 112 K CB -0.316 32.177 32.500 -0.011 0.000 0.714 112 K HN 0.414 nan 8.250 nan 0.000 0.438 113 A N 0.712 123.554 122.820 0.037 0.000 2.067 113 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 113 A C 2.069 179.730 177.584 0.128 0.000 1.158 113 A CA 1.495 53.619 52.037 0.145 0.000 0.661 113 A CB -0.452 18.740 19.000 0.320 0.000 0.801 113 A HN 0.462 nan 8.150 nan 0.000 0.452 114 A N -1.768 121.095 122.820 0.072 0.000 2.238 114 A HA 0.420 4.740 4.320 -0.001 0.000 0.208 114 A C 1.640 179.280 177.584 0.093 0.000 1.177 114 A CA 1.134 53.245 52.037 0.124 0.000 0.804 114 A CB -0.786 18.241 19.000 0.046 0.000 0.823 114 A HN 1.808 nan 8.150 nan 0.000 0.482 115 G N -2.855 105.981 108.800 0.060 0.000 2.134 115 G HA2 0.208 4.168 3.960 -0.001 0.000 0.209 115 G HA3 0.208 4.168 3.960 -0.001 0.000 0.209 115 G C 1.361 176.278 174.900 0.027 0.000 0.993 115 G CA 0.650 45.779 45.100 0.048 0.000 0.669 115 G HN 2.032 nan 8.290 nan 0.000 0.519 116 G N -1.868 106.938 108.800 0.010 0.000 2.213 116 G HA2 0.159 4.118 3.960 -0.001 0.000 0.236 116 G HA3 0.159 4.118 3.960 -0.001 0.000 0.236 116 G C 0.419 175.318 174.900 -0.002 0.000 0.991 116 G CA 1.449 46.549 45.100 -0.000 0.000 0.629 116 G HN 2.307 nan 8.290 nan 0.000 0.517 117 S N -1.559 114.143 115.700 0.003 0.000 2.546 117 S HA 0.651 5.121 4.470 -0.001 0.000 0.274 117 S C -0.058 174.545 174.600 0.006 0.000 1.121 117 S CA 0.450 58.653 58.200 0.004 0.000 0.887 117 S CB 2.103 65.314 63.200 0.017 0.000 1.094 117 S HN 1.523 nan 8.310 nan 0.000 0.474 118 V N 4.255 124.165 119.914 -0.006 0.000 3.276 118 V HA 0.482 4.601 4.120 -0.001 0.000 0.319 118 V C 0.305 176.441 176.094 0.070 0.000 1.476 118 V CA -0.252 62.068 62.300 0.033 0.000 1.097 118 V CB -0.470 31.256 31.823 -0.162 0.000 0.988 118 V HN 0.854 nan 8.190 nan 0.000 0.473 119 K N 0.814 121.236 120.400 0.037 0.000 2.472 119 K HA 0.318 4.637 4.320 -0.001 0.000 0.280 119 K C 1.299 177.920 176.600 0.034 0.000 1.028 119 K CA 1.254 57.559 56.287 0.030 0.000 1.045 119 K CB 0.223 32.735 32.500 0.019 0.000 0.902 119 K HN 0.756 nan 8.250 nan 0.000 0.478 120 G N 3.030 111.853 108.800 0.038 0.000 2.184 120 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.264 120 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.264 120 G C -0.030 174.896 174.900 0.042 0.000 0.975 120 G CA 0.562 45.683 45.100 0.035 0.000 0.642 120 G HN 0.600 nan 8.290 nan 0.000 0.536 121 K N -0.004 120.435 120.400 0.065 0.000 2.106 121 K HA 0.525 4.844 4.320 -0.001 0.000 0.246 121 K C 0.276 177.030 176.600 0.257 0.000 0.987 121 K CA -0.708 55.618 56.287 0.064 0.000 0.904 121 K CB 1.043 33.520 32.500 -0.038 0.000 1.071 121 K HN 0.102 nan 8.250 nan 0.000 0.453 122 K N 1.046 121.712 120.400 0.445 0.000 2.227 122 K HA 0.362 4.682 4.320 -0.001 0.000 0.280 122 K C -1.391 175.380 176.600 0.285 0.000 1.041 122 K CA -0.352 56.102 56.287 0.277 0.000 0.905 122 K CB 1.162 33.753 32.500 0.150 0.000 1.068 122 K HN 0.634 nan 8.250 nan 0.000 0.470 123 A N 3.657 126.624 122.820 0.246 0.000 2.342 123 A HA 0.580 4.899 4.320 -0.001 0.000 0.323 123 A C -1.241 176.445 177.584 0.169 0.000 1.125 123 A CA -0.735 51.474 52.037 0.286 0.000 0.785 123 A CB 1.570 20.735 19.000 0.275 0.000 1.221 123 A HN 0.467 nan 8.150 nan 0.000 0.463 124 V N 2.617 122.645 119.914 0.191 0.000 2.487 124 V HA 0.434 4.553 4.120 -0.001 0.000 0.298 124 V C -0.553 175.638 176.094 0.162 0.000 1.028 124 V CA -0.512 61.864 62.300 0.127 0.000 0.860 124 V CB 1.751 33.630 31.823 0.092 0.000 0.991 124 V HN 0.645 nan 8.190 nan 0.000 0.427 125 V N 6.391 126.361 119.914 0.093 0.000 2.313 125 V HA 0.407 4.527 4.120 -0.001 0.000 0.278 125 V C 0.046 176.187 176.094 0.078 0.000 1.017 125 V CA -0.435 61.925 62.300 0.100 0.000 0.823 125 V CB 1.165 32.989 31.823 0.001 0.000 1.010 125 V HN 0.632 nan 8.190 nan 0.000 0.443 126 L N 3.748 125.028 121.223 0.096 0.000 2.397 126 L HA 0.494 4.834 4.340 -0.001 0.000 0.271 126 L C 1.212 178.121 176.870 0.064 0.000 1.148 126 L CA -0.018 54.861 54.840 0.066 0.000 0.825 126 L CB 0.839 42.932 42.059 0.057 0.000 1.117 126 L HN 0.885 nan 8.230 nan 0.000 0.456 127 A N 2.769 125.615 122.820 0.043 0.000 2.560 127 A HA -0.174 4.145 4.320 -0.001 0.000 0.299 127 A C 1.116 178.720 177.584 0.033 0.000 1.484 127 A CA 0.735 52.793 52.037 0.035 0.000 0.749 127 A CB -1.899 17.125 19.000 0.041 0.000 1.072 127 A HN 1.094 nan 8.150 nan 0.000 0.426 128 G N -0.555 108.258 108.800 0.021 0.000 3.371 128 G HA2 0.314 4.274 3.960 -0.001 0.000 0.248 128 G HA3 0.314 4.274 3.960 -0.001 0.000 0.248 128 G C 1.048 175.936 174.900 -0.019 0.000 1.161 128 G CA 1.202 46.302 45.100 0.001 0.000 0.796 128 G HN 1.417 nan 8.290 nan 0.000 0.539 129 T N -2.637 111.910 114.554 -0.012 0.000 3.107 129 T HA 0.329 4.678 4.350 -0.001 0.000 0.249 129 T C 1.311 175.997 174.700 -0.024 0.000 1.096 129 T CA 0.283 62.373 62.100 -0.016 0.000 1.012 129 T CB 0.701 69.564 68.868 -0.008 0.000 0.977 129 T HN 0.160 nan 8.240 nan 0.000 0.527 130 G N 1.818 110.599 108.800 -0.031 0.000 2.547 130 G HA2 0.482 4.441 3.960 -0.001 0.000 0.291 130 G HA3 0.482 4.441 3.960 -0.001 0.000 0.291 130 G C -1.685 173.174 174.900 -0.068 0.000 1.211 130 G CA -1.571 43.503 45.100 -0.043 0.000 0.950 130 G HN -0.013 nan 8.290 nan 0.000 0.504 131 P HA -0.125 nan 4.420 nan 0.000 0.214 131 P C 2.081 179.291 177.300 -0.149 0.000 1.163 131 P CA 0.843 63.884 63.100 -0.099 0.000 0.889 131 P CB 0.053 31.695 31.700 -0.097 0.000 0.790 132 V N -0.276 119.516 119.914 -0.203 0.000 2.427 132 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 132 V C 2.562 178.468 176.094 -0.314 0.000 1.051 132 V CA 2.406 64.506 62.300 -0.334 0.000 1.048 132 V CB -1.907 29.606 31.823 -0.517 0.000 0.666 132 V HN 0.203 nan 8.190 nan 0.000 0.456 133 G N -0.531 108.152 108.800 -0.196 0.000 2.421 133 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 133 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 133 G C 1.630 176.444 174.900 -0.143 0.000 1.171 133 G CA 1.118 46.146 45.100 -0.119 0.000 0.775 133 G HN 0.419 nan 8.290 nan 0.000 0.543 134 M N -0.234 119.294 119.600 -0.121 0.000 2.086 134 M HA 0.015 4.495 4.480 -0.001 0.000 0.261 134 M C 2.746 178.946 176.300 -0.166 0.000 1.067 134 M CA 1.018 56.255 55.300 -0.106 0.000 1.116 134 M CB -0.193 32.376 32.600 -0.052 0.000 1.348 134 M HN 0.009 nan 8.290 nan 0.000 0.407 135 R N -0.145 120.241 120.500 -0.190 0.000 2.115 135 R HA 0.007 4.346 4.340 -0.001 0.000 0.230 135 R C 2.280 178.354 176.300 -0.377 0.000 1.111 135 R CA 1.056 56.991 56.100 -0.275 0.000 0.976 135 R CB -0.892 29.279 30.300 -0.216 0.000 0.870 135 R HN 0.334 nan 8.270 nan 0.000 0.445 136 S N 0.876 116.372 115.700 -0.341 0.000 2.355 136 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 136 S C 2.039 176.352 174.600 -0.477 0.000 1.031 136 S CA 1.225 59.173 58.200 -0.420 0.000 0.993 136 S CB -0.176 62.792 63.200 -0.388 0.000 0.859 136 S HN 0.463 nan 8.310 nan 0.000 0.453 137 A N 1.564 124.164 122.820 -0.367 0.000 1.908 137 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 137 A C 2.322 179.711 177.584 -0.326 0.000 1.181 137 A CA 1.898 53.755 52.037 -0.300 0.000 0.627 137 A CB -1.070 17.817 19.000 -0.187 0.000 0.818 137 A HN 0.528 nan 8.150 nan 0.000 0.445 138 A N -0.365 122.205 122.820 -0.415 0.000 1.873 138 A HA 0.003 4.323 4.320 -0.001 0.000 0.215 138 A C 2.179 179.392 177.584 -0.619 0.000 1.186 138 A CA 1.430 53.114 52.037 -0.588 0.000 0.616 138 A CB -0.570 17.751 19.000 -1.132 0.000 0.823 138 A HN 0.468 nan 8.150 nan 0.000 0.442 139 L N -0.738 120.091 121.223 -0.657 0.000 2.056 139 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 139 L C 2.592 179.143 176.870 -0.532 0.000 1.078 139 L CA 1.013 55.433 54.840 -0.699 0.000 0.749 139 L CB -0.586 40.933 42.059 -0.900 0.000 0.901 139 L HN 0.369 nan 8.230 nan 0.000 0.433 140 L N -0.339 120.614 121.223 -0.451 0.000 2.046 140 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 140 L C 2.879 179.628 176.870 -0.203 0.000 1.077 140 L CA 1.249 55.902 54.840 -0.311 0.000 0.747 140 L CB -0.662 41.206 42.059 -0.318 0.000 0.896 140 L HN 0.233 nan 8.230 nan 0.000 0.432 141 A N 0.147 122.844 122.820 -0.205 0.000 1.902 141 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 141 A C 2.398 179.918 177.584 -0.107 0.000 1.181 141 A CA 1.638 53.600 52.037 -0.124 0.000 0.623 141 A CB -1.294 17.639 19.000 -0.113 0.000 0.818 141 A HN 0.444 nan 8.150 nan 0.000 0.443 142 G N -0.602 108.103 108.800 -0.158 0.000 2.450 142 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.220 142 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.220 142 G C 1.203 176.069 174.900 -0.056 0.000 1.130 142 G CA 0.854 45.895 45.100 -0.099 0.000 0.760 142 G HN 0.509 nan 8.290 nan 0.000 0.557 143 E N 0.438 120.590 120.200 -0.081 0.000 2.512 143 E HA 0.121 4.470 4.350 -0.001 0.000 0.195 143 E C 1.865 178.453 176.600 -0.020 0.000 1.083 143 E CA 0.543 56.925 56.400 -0.030 0.000 0.873 143 E CB -0.160 29.514 29.700 -0.043 0.000 0.897 143 E HN 0.471 nan 8.360 nan 0.000 0.514 144 G N 0.988 109.774 108.800 -0.023 0.000 2.176 144 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.253 144 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.253 144 G C 0.521 175.427 174.900 0.009 0.000 0.979 144 G CA 0.214 45.312 45.100 -0.003 0.000 0.641 144 G HN 0.510 nan 8.290 nan 0.000 0.530 145 A N 0.014 122.835 122.820 0.002 0.000 2.386 145 A HA 0.597 4.916 4.320 -0.001 0.000 0.248 145 A C 0.551 178.158 177.584 0.038 0.000 1.082 145 A CA 0.488 52.551 52.037 0.044 0.000 0.789 145 A CB 0.450 19.480 19.000 0.050 0.000 1.025 145 A HN 0.621 nan 8.150 nan 0.000 0.490 146 E N 1.688 121.931 120.200 0.071 0.000 2.152 146 E HA 0.437 4.786 4.350 -0.001 0.000 0.285 146 E C -1.305 175.330 176.600 0.058 0.000 1.043 146 E CA -0.279 56.155 56.400 0.056 0.000 0.839 146 E CB 0.587 30.329 29.700 0.070 0.000 1.069 146 E HN 0.359 nan 8.360 nan 0.000 0.399 147 V N 4.952 124.881 119.914 0.024 0.000 2.459 147 V HA 0.288 4.407 4.120 -0.001 0.000 0.295 147 V C -0.197 175.903 176.094 0.010 0.000 1.029 147 V CA -0.897 61.409 62.300 0.011 0.000 0.874 147 V CB 1.771 33.569 31.823 -0.042 0.000 0.985 147 V HN 0.471 nan 8.190 nan 0.000 0.438 148 V N 6.024 125.950 119.914 0.021 0.000 2.357 148 V HA 0.413 4.533 4.120 -0.001 0.000 0.284 148 V C -0.206 175.894 176.094 0.010 0.000 1.018 148 V CA -0.413 61.898 62.300 0.017 0.000 0.841 148 V CB 1.591 33.430 31.823 0.027 0.000 0.991 148 V HN 0.739 nan 8.190 nan 0.000 0.437 149 L N 5.661 126.883 121.223 -0.001 0.000 2.257 149 L HA 0.509 4.849 4.340 -0.001 0.000 0.290 149 L C -0.361 176.512 176.870 0.005 0.000 1.044 149 L CA -0.023 54.813 54.840 -0.007 0.000 0.810 149 L CB 0.456 42.503 42.059 -0.021 0.000 1.193 149 L HN 0.698 nan 8.230 nan 0.000 0.425 150 C N 3.807 123.115 119.300 0.013 0.000 2.365 150 C HA 0.908 5.368 4.460 -0.001 0.000 0.351 150 C C 0.737 175.735 174.990 0.014 0.000 1.240 150 C CA -0.435 58.593 59.018 0.017 0.000 2.062 150 C CB 0.560 28.315 27.740 0.025 0.000 2.387 150 C HN 0.977 nan 8.230 nan 0.000 0.537 151 G N 1.064 109.871 108.800 0.012 0.000 2.690 151 G HA2 0.465 4.425 3.960 -0.001 0.000 0.293 151 G HA3 0.465 4.425 3.960 -0.001 0.000 0.293 151 G C 0.138 175.045 174.900 0.011 0.000 1.399 151 G CA -0.524 44.582 45.100 0.011 0.000 0.890 151 G HN 0.747 nan 8.290 nan 0.000 0.485 152 R N -0.381 120.126 120.500 0.011 0.000 2.105 152 R HA -0.024 4.315 4.340 -0.001 0.000 0.239 152 R C 0.203 176.508 176.300 0.008 0.000 1.135 152 R CA 1.177 57.283 56.100 0.010 0.000 0.967 152 R CB -0.103 30.203 30.300 0.010 0.000 0.861 152 R HN 0.399 nan 8.270 nan 0.000 0.442 153 K N 0.238 120.642 120.400 0.007 0.000 2.345 153 K HA 0.101 4.420 4.320 -0.001 0.000 0.255 153 K C 0.213 176.816 176.600 0.005 0.000 0.934 153 K CA -0.462 55.828 56.287 0.005 0.000 0.801 153 K CB 2.053 34.555 32.500 0.004 0.000 1.137 153 K HN -0.123 nan 8.250 nan 0.000 0.424 154 L N 3.313 124.539 121.223 0.005 0.000 2.042 154 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 154 L C 1.752 178.623 176.870 0.003 0.000 1.076 154 L CA 2.199 57.042 54.840 0.004 0.000 0.749 154 L CB -0.332 41.729 42.059 0.004 0.000 0.893 154 L HN 0.847 nan 8.230 nan 0.000 0.432 155 D N -1.419 118.982 120.400 0.002 0.000 2.144 155 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 155 D C 1.669 177.969 176.300 0.000 0.000 0.984 155 D CA 1.129 55.130 54.000 0.001 0.000 0.834 155 D CB -0.391 40.410 40.800 0.001 0.000 0.955 155 D HN 0.281 nan 8.370 nan 0.000 0.465 156 K N 0.998 121.398 120.400 0.001 0.000 2.097 156 K HA 0.113 4.432 4.320 -0.001 0.000 0.205 156 K C 2.278 178.877 176.600 -0.001 0.000 1.050 156 K CA 1.187 57.474 56.287 -0.001 0.000 0.938 156 K CB -0.727 31.773 32.500 0.000 0.000 0.718 156 K HN 0.286 nan 8.250 nan 0.000 0.442 157 A N 1.165 123.985 122.820 0.000 0.000 1.898 157 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 157 A C 2.293 179.877 177.584 -0.001 0.000 1.181 157 A CA 1.682 53.719 52.037 0.000 0.000 0.620 157 A CB -0.397 18.605 19.000 0.003 0.000 0.819 157 A HN 0.274 nan 8.150 nan 0.000 0.442 158 Q N -0.096 119.704 119.800 0.000 0.000 2.079 158 Q HA 0.017 4.356 4.340 -0.001 0.000 0.200 158 Q C 2.023 178.022 176.000 -0.001 0.000 0.974 158 Q CA 2.019 57.822 55.803 0.000 0.000 0.840 158 Q CB -0.606 28.133 28.738 0.001 0.000 0.898 158 Q HN 0.540 nan 8.270 nan 0.000 0.430 159 A N 0.248 123.067 122.820 -0.002 0.000 1.933 159 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 159 A C 2.271 179.854 177.584 -0.002 0.000 1.175 159 A CA 1.850 53.885 52.037 -0.003 0.000 0.628 159 A CB -1.131 17.867 19.000 -0.004 0.000 0.814 159 A HN 0.510 nan 8.150 nan 0.000 0.444 160 A N -0.114 122.704 122.820 -0.003 0.000 1.877 160 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 160 A C 2.521 180.105 177.584 0.001 0.000 1.186 160 A CA 2.093 54.128 52.037 -0.004 0.000 0.620 160 A CB -1.059 17.935 19.000 -0.009 0.000 0.822 160 A HN 1.068 nan 8.150 nan 0.000 0.443 161 A N -0.085 122.735 122.820 -0.001 0.000 1.933 161 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 161 A C 1.764 179.354 177.584 0.011 0.000 1.175 161 A CA 1.891 53.929 52.037 0.003 0.000 0.628 161 A CB -0.591 18.409 19.000 -0.000 0.000 0.814 161 A HN 0.462 nan 8.150 nan 0.000 0.444 162 D N -0.537 119.867 120.400 0.006 0.000 2.117 162 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 162 D C 2.281 178.585 176.300 0.007 0.000 0.987 162 D CA 1.592 55.595 54.000 0.005 0.000 0.829 162 D CB -0.370 40.430 40.800 -0.001 0.000 0.961 162 D HN 0.419 nan 8.370 nan 0.000 0.460 163 S N -0.190 115.515 115.700 0.008 0.000 2.348 163 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 163 S C 2.181 176.801 174.600 0.033 0.000 1.033 163 S CA 1.114 59.317 58.200 0.006 0.000 1.010 163 S CB -0.347 62.856 63.200 0.005 0.000 0.891 163 S HN 0.041 nan 8.310 nan 0.000 0.442 164 V N 2.998 122.957 119.914 0.075 0.000 2.287 164 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 164 V C 2.414 178.617 176.094 0.182 0.000 1.053 164 V CA 2.154 64.564 62.300 0.182 0.000 1.027 164 V CB -1.010 30.870 31.823 0.095 0.000 0.646 164 V HN 0.508 nan 8.190 nan 0.000 0.447 165 N N 0.128 118.878 118.700 0.084 0.000 2.149 165 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 165 N C 1.813 177.345 175.510 0.036 0.000 1.019 165 N CA 1.601 54.688 53.050 0.062 0.000 0.857 165 N CB -0.345 38.160 38.487 0.030 0.000 0.997 165 N HN 0.557 nan 8.380 nan 0.000 0.426 166 K N 0.742 121.145 120.400 0.004 0.000 2.031 166 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 166 K C 2.107 178.652 176.600 -0.092 0.000 1.049 166 K CA 0.761 57.028 56.287 -0.034 0.000 0.939 166 K CB 0.111 32.588 32.500 -0.039 0.000 0.717 166 K HN -0.113 nan 8.250 nan 0.000 0.438 167 R N 0.082 120.487 120.500 -0.159 0.000 2.092 167 R HA -0.061 4.279 4.340 -0.001 0.000 0.231 167 R C 1.267 177.213 176.300 -0.590 0.000 1.119 167 R CA 1.730 57.579 56.100 -0.419 0.000 0.970 167 R CB -0.371 29.567 30.300 -0.604 0.000 0.864 167 R HN 0.261 nan 8.270 nan 0.000 0.440 168 F N 0.406 120.335 119.950 -0.035 0.000 2.678 168 F HA 0.363 4.890 4.527 -0.001 0.000 0.305 168 F C 0.087 175.868 175.800 -0.031 0.000 1.090 168 F CA -0.365 57.613 58.000 -0.038 0.000 1.272 168 F CB 0.363 39.329 39.000 -0.056 0.000 1.060 168 F HN -0.134 nan 8.300 nan 0.000 0.576 169 K N 0.926 121.376 120.400 0.083 0.000 3.150 169 K HA -0.134 4.186 4.320 -0.001 0.000 0.267 169 K C -0.552 176.084 176.600 0.060 0.000 1.028 169 K CA 0.515 56.832 56.287 0.050 0.000 0.753 169 K CB -2.054 30.467 32.500 0.035 0.000 1.288 169 K HN 0.277 nan 8.250 nan 0.000 0.473 170 V N -3.371 116.583 119.914 0.067 0.000 3.119 170 V HA 0.550 4.670 4.120 -0.001 0.000 0.311 170 V C -0.007 176.103 176.094 0.027 0.000 1.259 170 V CA -0.990 61.334 62.300 0.041 0.000 1.067 170 V CB 2.197 34.038 31.823 0.031 0.000 1.123 170 V HN 0.315 nan 8.190 nan 0.000 0.463 171 N N 0.188 118.896 118.700 0.013 0.000 2.752 171 N HA 0.328 5.068 4.740 -0.001 0.000 0.260 171 N C -1.205 174.307 175.510 0.004 0.000 1.562 171 N CA -0.068 52.988 53.050 0.010 0.000 0.788 171 N CB 1.471 39.964 38.487 0.010 0.000 1.192 171 N HN 0.566 nan 8.380 nan 0.000 0.503 172 V N 1.576 121.490 119.914 -0.001 0.000 2.686 172 V HA 0.188 4.308 4.120 -0.001 0.000 0.295 172 V C 0.838 176.931 176.094 -0.002 0.000 1.055 172 V CA 0.312 62.606 62.300 -0.010 0.000 1.050 172 V CB 1.474 33.283 31.823 -0.023 0.000 0.984 172 V HN 0.368 nan 8.190 nan 0.000 0.482 173 T N 4.046 118.600 114.554 0.000 0.000 2.929 173 T HA 0.685 5.035 4.350 -0.001 0.000 0.284 173 T C 0.033 174.735 174.700 0.003 0.000 1.014 173 T CA -0.121 61.981 62.100 0.004 0.000 1.051 173 T CB 1.581 70.454 68.868 0.009 0.000 1.028 173 T HN 0.936 nan 8.240 nan 0.000 0.485 174 A N 1.424 124.246 122.820 0.004 0.000 2.320 174 A HA 0.933 5.253 4.320 -0.001 0.000 0.334 174 A C -0.488 177.100 177.584 0.007 0.000 1.147 174 A CA -0.709 51.331 52.037 0.004 0.000 0.820 174 A CB 0.926 19.928 19.000 0.003 0.000 1.218 174 A HN 1.106 nan 8.150 nan 0.000 0.482 175 A N 0.648 123.473 122.820 0.008 0.000 2.574 175 A HA 0.648 4.968 4.320 -0.001 0.000 0.297 175 A C -0.779 176.811 177.584 0.010 0.000 1.062 175 A CA -0.440 51.603 52.037 0.009 0.000 0.686 175 A CB 1.010 20.018 19.000 0.012 0.000 1.285 175 A HN 0.896 nan 8.150 nan 0.000 0.403 176 E N 0.824 121.030 120.200 0.009 0.000 2.227 176 E HA 0.540 4.889 4.350 -0.001 0.000 0.282 176 E C -0.501 176.106 176.600 0.011 0.000 1.015 176 E CA -0.131 56.275 56.400 0.009 0.000 0.823 176 E CB 0.769 30.473 29.700 0.008 0.000 1.081 176 E HN 0.651 nan 8.360 nan 0.000 0.396 177 T N 1.646 116.208 114.554 0.013 0.000 3.133 177 T HA 0.495 4.844 4.350 -0.001 0.000 0.368 177 T C 0.409 175.118 174.700 0.014 0.000 1.190 177 T CA -0.376 61.733 62.100 0.015 0.000 1.282 177 T CB 1.232 70.112 68.868 0.019 0.000 1.042 177 T HN 0.380 nan 8.240 nan 0.000 0.536 178 A N 2.512 125.340 122.820 0.012 0.000 2.066 178 A HA 0.316 4.635 4.320 -0.001 0.000 0.218 178 A C 0.900 178.491 177.584 0.013 0.000 1.157 178 A CA 0.874 52.918 52.037 0.012 0.000 0.670 178 A CB -0.335 18.671 19.000 0.009 0.000 0.804 178 A HN 0.879 nan 8.150 nan 0.000 0.453 179 D N -2.763 117.645 120.400 0.014 0.000 2.652 179 D HA 0.291 4.931 4.640 -0.001 0.000 0.285 179 D C -0.005 176.305 176.300 0.017 0.000 1.173 179 D CA -0.038 53.971 54.000 0.015 0.000 0.981 179 D CB -0.025 40.783 40.800 0.012 0.000 1.440 179 D HN 0.009 nan 8.370 nan 0.000 0.485 180 D N 0.243 120.654 120.400 0.018 0.000 2.133 180 D HA -0.200 4.440 4.640 -0.001 0.000 0.195 180 D C 1.868 178.181 176.300 0.021 0.000 0.997 180 D CA 2.131 56.144 54.000 0.022 0.000 0.840 180 D CB -0.897 39.916 40.800 0.022 0.000 0.947 180 D HN 0.453 nan 8.370 nan 0.000 0.452 181 A N 0.834 123.664 122.820 0.017 0.000 1.883 181 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 181 A C 2.392 179.985 177.584 0.016 0.000 1.186 181 A CA 2.859 54.905 52.037 0.015 0.000 0.624 181 A CB -1.014 17.992 19.000 0.011 0.000 0.822 181 A HN 0.433 nan 8.150 nan 0.000 0.444 182 S N -0.227 115.482 115.700 0.015 0.000 2.402 182 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 182 S C 1.985 176.597 174.600 0.020 0.000 1.021 182 S CA 1.097 59.306 58.200 0.015 0.000 0.974 182 S CB -0.441 62.767 63.200 0.014 0.000 0.800 182 S HN 0.615 nan 8.310 nan 0.000 0.484 183 R N 1.501 122.015 120.500 0.024 0.000 2.075 183 R HA 0.109 4.449 4.340 -0.001 0.000 0.232 183 R C 2.782 179.103 176.300 0.034 0.000 1.126 183 R CA 1.241 57.358 56.100 0.030 0.000 0.963 183 R CB -0.802 29.518 30.300 0.032 0.000 0.858 183 R HN 0.561 nan 8.270 nan 0.000 0.435 184 A N 1.019 123.860 122.820 0.034 0.000 1.933 184 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 184 A C 2.004 179.605 177.584 0.028 0.000 1.175 184 A CA 1.613 53.673 52.037 0.038 0.000 0.628 184 A CB -0.280 18.740 19.000 0.032 0.000 0.814 184 A HN 0.234 nan 8.150 nan 0.000 0.444 185 E N 0.061 120.273 120.200 0.020 0.000 2.072 185 E HA 0.027 4.377 4.350 -0.001 0.000 0.190 185 E C 2.045 178.653 176.600 0.013 0.000 0.982 185 E CA 1.305 57.713 56.400 0.013 0.000 0.803 185 E CB -0.458 29.248 29.700 0.010 0.000 0.755 185 E HN 0.454 nan 8.360 nan 0.000 0.453 186 A N 0.326 123.157 122.820 0.018 0.000 2.032 186 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 186 A C 2.291 179.886 177.584 0.019 0.000 1.165 186 A CA 1.882 53.930 52.037 0.019 0.000 0.645 186 A CB -0.896 18.118 19.000 0.024 0.000 0.807 186 A HN 0.344 nan 8.150 nan 0.000 0.453 187 V N -2.917 117.012 119.914 0.024 0.000 3.461 187 V HA 0.109 4.228 4.120 -0.001 0.000 0.267 187 V C 0.590 176.683 176.094 -0.002 0.000 1.186 187 V CA 0.194 62.508 62.300 0.022 0.000 1.154 187 V CB -0.891 30.960 31.823 0.047 0.000 0.802 187 V HN 0.368 nan 8.190 nan 0.000 0.474 188 K N 1.606 122.002 120.400 -0.006 0.000 2.451 188 K HA 0.424 4.743 4.320 -0.001 0.000 0.280 188 K C 1.282 177.849 176.600 -0.055 0.000 1.020 188 K CA 0.788 57.060 56.287 -0.025 0.000 1.008 188 K CB 0.479 32.970 32.500 -0.016 0.000 0.917 188 K HN 0.584 nan 8.250 nan 0.000 0.478 189 G N 1.221 109.965 108.800 -0.093 0.000 2.179 189 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 189 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 189 G C 0.210 174.946 174.900 -0.272 0.000 0.977 189 G CA 0.197 45.204 45.100 -0.155 0.000 0.641 189 G HN 0.827 nan 8.290 nan 0.000 0.533 190 A N -0.928 121.766 122.820 -0.210 0.000 2.304 190 A HA 0.758 5.078 4.320 -0.001 0.000 0.271 190 A C 0.705 178.049 177.584 -0.401 0.000 1.091 190 A CA 0.728 52.630 52.037 -0.225 0.000 0.812 190 A CB 0.473 19.439 19.000 -0.056 0.000 1.056 190 A HN 0.516 nan 8.150 nan 0.000 0.489 191 H N -0.290 118.634 119.070 -0.243 0.000 2.557 191 H HA 0.311 4.867 4.556 -0.001 0.000 0.281 191 H C -0.836 173.973 175.328 -0.865 0.000 0.990 191 H CA 0.820 56.496 56.048 -0.620 0.000 1.278 191 H CB 0.323 29.533 29.762 -0.920 0.000 1.451 191 H HN 0.542 nan 8.280 nan 0.000 0.516 192 F N 0.350 120.408 119.950 0.180 0.000 2.556 192 F HA 0.529 5.056 4.527 -0.001 0.000 0.314 192 F C -0.885 174.988 175.800 0.122 0.000 1.106 192 F CA -1.236 56.841 58.000 0.127 0.000 0.911 192 F CB 2.225 41.353 39.000 0.213 0.000 1.190 192 F HN -0.312 nan 8.300 nan 0.000 0.448 193 V N 3.538 123.540 119.914 0.147 0.000 2.577 193 V HA 0.472 4.591 4.120 -0.001 0.000 0.303 193 V C -1.038 175.011 176.094 -0.075 0.000 1.042 193 V CA -0.868 61.489 62.300 0.095 0.000 0.872 193 V CB 1.806 33.616 31.823 -0.022 0.000 0.998 193 V HN 0.493 nan 8.190 nan 0.000 0.423 194 F N 1.973 121.910 119.950 -0.022 0.000 2.508 194 F HA 0.696 5.223 4.527 -0.001 0.000 0.325 194 F C 0.578 176.362 175.800 -0.027 0.000 1.090 194 F CA -0.732 57.234 58.000 -0.056 0.000 0.945 194 F CB 2.349 41.361 39.000 0.021 0.000 1.156 194 F HN 0.481 nan 8.300 nan 0.000 0.463 195 T N -0.476 114.137 114.554 0.098 0.000 2.786 195 T HA 0.723 5.073 4.350 -0.001 0.000 0.283 195 T C -0.152 174.673 174.700 0.209 0.000 0.992 195 T CA -0.742 61.415 62.100 0.095 0.000 0.954 195 T CB 1.482 70.351 68.868 0.001 0.000 0.934 195 T HN 0.775 nan 8.240 nan 0.000 0.440 196 A N 2.642 125.596 122.820 0.224 0.000 2.855 196 A HA 0.760 5.080 4.320 -0.001 0.000 0.301 196 A C 0.925 178.577 177.584 0.113 0.000 1.076 196 A CA -0.473 51.714 52.037 0.250 0.000 1.004 196 A CB -0.352 18.761 19.000 0.190 0.000 1.152 196 A HN 1.093 nan 8.150 nan 0.000 0.531 197 G N -0.355 108.502 108.800 0.095 0.000 2.535 197 G HA2 0.546 4.505 3.960 -0.001 0.000 0.282 197 G HA3 0.546 4.505 3.960 -0.001 0.000 0.282 197 G C 0.567 175.495 174.900 0.046 0.000 1.350 197 G CA 0.027 45.161 45.100 0.056 0.000 1.039 197 G HN 0.948 nan 8.290 nan 0.000 0.509 198 A N -1.097 121.742 122.820 0.033 0.000 2.448 198 A HA 0.423 4.742 4.320 -0.001 0.000 0.239 198 A C 0.541 178.144 177.584 0.031 0.000 1.080 198 A CA -0.254 51.800 52.037 0.027 0.000 0.779 198 A CB -0.091 18.922 19.000 0.021 0.000 1.026 198 A HN 0.536 nan 8.150 nan 0.000 0.499 199 I N 0.823 121.410 120.570 0.028 0.000 2.710 199 I HA 0.271 4.441 4.170 -0.001 0.000 0.286 199 I C 1.500 177.634 176.117 0.028 0.000 1.181 199 I CA 1.555 62.873 61.300 0.031 0.000 1.430 199 I CB 0.257 38.274 38.000 0.028 0.000 1.367 199 I HN 1.033 nan 8.210 nan 0.000 0.577 200 G N 5.162 113.980 108.800 0.030 0.000 2.246 200 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.273 200 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.273 200 G C -0.670 174.245 174.900 0.024 0.000 1.055 200 G CA -0.077 45.038 45.100 0.026 0.000 0.851 200 G HN 0.491 nan 8.290 nan 0.000 0.500 201 L N -0.582 120.656 121.223 0.025 0.000 2.438 201 L HA 0.727 5.066 4.340 -0.001 0.000 0.270 201 L C -0.158 176.727 176.870 0.024 0.000 0.972 201 L CA -1.014 53.840 54.840 0.024 0.000 0.831 201 L CB 1.819 43.892 42.059 0.024 0.000 1.273 201 L HN 0.264 nan 8.230 nan 0.000 0.405 202 E N 4.137 124.351 120.200 0.023 0.000 2.289 202 E HA 0.303 4.652 4.350 -0.001 0.000 0.278 202 E C -0.264 176.352 176.600 0.027 0.000 1.032 202 E CA -0.179 56.236 56.400 0.025 0.000 0.854 202 E CB 0.858 30.576 29.700 0.030 0.000 1.046 202 E HN 0.832 nan 8.360 nan 0.000 0.409 203 L N 4.116 125.354 121.223 0.025 0.000 2.749 203 L HA 0.266 4.605 4.340 -0.001 0.000 0.242 203 L C -0.059 176.834 176.870 0.038 0.000 1.103 203 L CA -0.072 54.785 54.840 0.029 0.000 0.906 203 L CB 0.617 42.692 42.059 0.025 0.000 1.228 203 L HN 0.449 nan 8.230 nan 0.000 0.517 204 L N 1.240 122.492 121.223 0.047 0.000 2.563 204 L HA 0.505 4.844 4.340 -0.001 0.000 0.259 204 L C -2.667 174.307 176.870 0.173 0.000 1.034 204 L CA -1.338 53.559 54.840 0.094 0.000 0.899 204 L CB 1.272 43.369 42.059 0.064 0.000 1.159 204 L HN -0.252 nan 8.230 nan 0.000 0.456 205 P HA 0.027 nan 4.420 nan 0.000 0.269 205 P C 0.439 177.848 177.300 0.182 0.000 1.211 205 P CA 0.108 63.286 63.100 0.129 0.000 0.781 205 P CB 0.627 32.363 31.700 0.059 0.000 0.877 206 Q N 2.065 121.915 119.800 0.084 0.000 2.133 206 Q HA -0.287 4.052 4.340 -0.001 0.000 0.208 206 Q C 1.786 177.544 176.000 -0.403 0.000 0.991 206 Q CA 2.361 58.041 55.803 -0.205 0.000 0.867 206 Q CB -0.673 27.962 28.738 -0.172 0.000 0.911 206 Q HN 0.546 nan 8.270 nan 0.000 0.417 207 A N -0.189 122.523 122.820 -0.179 0.000 2.121 207 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 207 A C 1.962 179.482 177.584 -0.106 0.000 1.154 207 A CA 1.326 53.271 52.037 -0.154 0.000 0.679 207 A CB -0.444 18.508 19.000 -0.081 0.000 0.795 207 A HN 0.509 nan 8.150 nan 0.000 0.458 208 A N -1.223 121.582 122.820 -0.025 0.000 2.238 208 A HA 0.221 4.541 4.320 -0.001 0.000 0.210 208 A C 1.696 179.360 177.584 0.133 0.000 1.179 208 A CA 0.817 52.886 52.037 0.054 0.000 0.827 208 A CB -0.431 18.627 19.000 0.097 0.000 0.856 208 A HN 1.025 nan 8.150 nan 0.000 0.488 209 W N -2.054 119.221 121.300 -0.041 0.000 2.974 209 W HA 0.173 4.833 4.660 -0.000 0.000 0.250 209 W C 0.874 177.368 176.519 -0.043 0.000 1.074 209 W CA 0.541 57.858 57.345 -0.046 0.000 1.410 209 W CB -0.197 29.229 29.460 -0.057 0.000 0.846 209 W HN 0.273 nan 8.180 nan 0.000 0.680 210 Q N 1.258 120.595 119.800 -0.772 0.000 2.364 210 Q HA -0.060 4.280 4.340 -0.001 0.000 0.207 210 Q C 0.905 176.737 176.000 -0.281 0.000 0.970 210 Q CA 1.034 56.419 55.803 -0.696 0.000 0.888 210 Q CB -0.082 28.100 28.738 -0.927 0.000 0.951 210 Q HN 0.220 nan 8.270 nan 0.000 0.469 211 N N 0.712 119.297 118.700 -0.191 0.000 2.214 211 N HA 0.015 4.755 4.740 -0.001 0.000 0.214 211 N C -0.597 174.880 175.510 -0.055 0.000 1.132 211 N CA 0.175 53.162 53.050 -0.106 0.000 0.856 211 N CB 0.691 39.118 38.487 -0.098 0.000 1.020 211 N HN 0.101 nan 8.380 nan 0.000 0.509 212 E N 0.950 121.133 120.200 -0.029 0.000 2.046 212 E HA 0.169 4.519 4.350 -0.001 0.000 0.279 212 E C 0.982 177.577 176.600 -0.008 0.000 0.989 212 E CA -0.311 56.083 56.400 -0.010 0.000 0.798 212 E CB 0.540 30.250 29.700 0.016 0.000 1.086 212 E HN 0.135 nan 8.360 nan 0.000 0.399 213 S N 2.340 118.029 115.700 -0.019 0.000 2.387 213 S HA -0.281 4.188 4.470 -0.001 0.000 0.230 213 S C 1.884 176.472 174.600 -0.021 0.000 1.035 213 S CA 1.482 59.674 58.200 -0.013 0.000 1.014 213 S CB -0.637 62.555 63.200 -0.013 0.000 0.836 213 S HN 0.521 nan 8.310 nan 0.000 0.466 214 S N 2.288 117.950 115.700 -0.064 0.000 2.382 214 S HA 0.036 4.505 4.470 -0.001 0.000 0.228 214 S C 0.914 175.434 174.600 -0.134 0.000 1.027 214 S CA 0.369 58.486 58.200 -0.139 0.000 0.991 214 S CB -1.153 61.877 63.200 -0.284 0.000 0.823 214 S HN 0.582 nan 8.310 nan 0.000 0.469 215 I N 2.602 123.126 120.570 -0.077 0.000 2.752 215 I HA 0.003 4.173 4.170 -0.001 0.000 0.286 215 I C 1.332 177.460 176.117 0.018 0.000 1.180 215 I CA 0.358 61.639 61.300 -0.033 0.000 1.404 215 I CB 0.432 38.481 38.000 0.083 0.000 1.389 215 I HN 0.395 nan 8.210 nan 0.000 0.549 216 E N 5.971 126.147 120.200 -0.040 0.000 2.206 216 E HA 0.299 4.649 4.350 -0.001 0.000 0.195 216 E C -0.028 176.669 176.600 0.162 0.000 0.935 216 E CA 0.553 56.984 56.400 0.051 0.000 0.875 216 E CB 0.631 30.329 29.700 -0.003 0.000 0.841 216 E HN 0.508 nan 8.360 nan 0.000 0.477 217 I N 1.017 121.703 120.570 0.192 0.000 2.722 217 I HA 0.260 4.430 4.170 -0.001 0.000 0.295 217 I C -0.985 175.148 176.117 0.026 0.000 1.161 217 I CA -1.298 60.128 61.300 0.210 0.000 1.032 217 I CB 2.546 40.761 38.000 0.359 0.000 1.244 217 I HN -0.204 nan 8.210 nan 0.000 0.421 218 V N 1.560 121.386 119.914 -0.146 0.000 2.823 218 V HA 1.024 5.144 4.120 -0.001 0.000 0.312 218 V C -0.568 175.287 176.094 -0.398 0.000 1.072 218 V CA -0.516 61.554 62.300 -0.384 0.000 0.937 218 V CB 1.672 33.075 31.823 -0.701 0.000 1.013 218 V HN 0.891 nan 8.190 nan 0.000 0.430 219 A N 2.362 124.828 122.820 -0.590 0.000 2.422 219 A HA 0.840 5.160 4.320 -0.001 0.000 0.302 219 A C -1.468 175.797 177.584 -0.532 0.000 1.041 219 A CA -0.333 51.353 52.037 -0.586 0.000 0.708 219 A CB 1.854 20.264 19.000 -0.983 0.000 1.257 219 A HN 1.102 nan 8.150 nan 0.000 0.414 220 D N 0.644 120.783 120.400 -0.435 0.000 2.757 220 D HA 0.468 5.107 4.640 -0.001 0.000 0.249 220 D C -0.650 175.476 176.300 -0.289 0.000 1.168 220 D CA -0.221 53.590 54.000 -0.316 0.000 0.870 220 D CB 0.955 41.634 40.800 -0.201 0.000 1.411 220 D HN 0.407 nan 8.370 nan 0.000 0.525 221 Y N 1.683 122.000 120.300 0.027 0.000 2.466 221 Y HA 0.154 4.704 4.550 -0.001 0.000 0.272 221 Y C 0.903 176.816 175.900 0.022 0.000 1.169 221 Y CA -0.451 57.670 58.100 0.035 0.000 1.285 221 Y CB 0.239 38.724 38.460 0.042 0.000 1.078 221 Y HN 0.290 nan 8.280 nan 0.000 0.523 222 N N 1.193 119.967 118.700 0.124 0.000 2.414 222 N HA 0.250 4.989 4.740 -0.001 0.000 0.256 222 N C 0.369 175.913 175.510 0.058 0.000 1.029 222 N CA 0.162 53.262 53.050 0.083 0.000 0.948 222 N CB 1.449 39.970 38.487 0.057 0.000 1.102 222 N HN 0.161 nan 8.380 nan 0.000 0.496 223 A N 3.343 126.202 122.820 0.064 0.000 2.238 223 A HA 0.052 4.371 4.320 -0.001 0.000 0.210 223 A C 0.763 178.373 177.584 0.044 0.000 1.179 223 A CA 0.111 52.180 52.037 0.054 0.000 0.827 223 A CB -0.235 18.806 19.000 0.068 0.000 0.856 223 A HN 0.738 nan 8.150 nan 0.000 0.488 224 Q N 1.136 120.961 119.800 0.041 0.000 2.331 224 Q HA 0.329 4.669 4.340 -0.001 0.000 0.257 224 Q C -2.803 173.215 176.000 0.030 0.000 0.957 224 Q CA -2.541 53.283 55.803 0.035 0.000 0.923 224 Q CB 1.226 29.985 28.738 0.035 0.000 1.212 224 Q HN 0.099 nan 8.270 nan 0.000 0.443 225 P HA 0.031 nan 4.420 nan 0.000 0.266 225 P C -2.491 174.823 177.300 0.024 0.000 1.195 225 P CA -0.739 62.376 63.100 0.025 0.000 0.768 225 P CB 0.126 31.841 31.700 0.025 0.000 0.838 226 P HA 0.082 nan 4.420 nan 0.000 0.271 226 P C -0.337 176.976 177.300 0.021 0.000 1.220 226 P CA 0.197 63.311 63.100 0.022 0.000 0.768 226 P CB 0.583 32.297 31.700 0.023 0.000 0.848 227 L N 2.186 123.419 121.223 0.017 0.000 2.473 227 L HA 0.123 4.463 4.340 -0.001 0.000 0.268 227 L C 2.309 179.179 176.870 0.001 0.000 1.215 227 L CA -0.018 54.826 54.840 0.007 0.000 0.823 227 L CB -0.353 41.703 42.059 -0.006 0.000 1.099 227 L HN 0.487 nan 8.230 nan 0.000 0.483 228 G N 2.438 111.233 108.800 -0.008 0.000 2.442 228 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.219 228 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.219 228 G C 0.626 175.502 174.900 -0.040 0.000 1.141 228 G CA 0.368 45.461 45.100 -0.012 0.000 0.763 228 G HN 0.425 nan 8.290 nan 0.000 0.554 229 I N 1.097 121.615 120.570 -0.087 0.000 2.362 229 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 229 I C 0.786 176.892 176.117 -0.019 0.000 0.994 229 I CA -0.841 60.374 61.300 -0.140 0.000 1.158 229 I CB 1.895 39.664 38.000 -0.386 0.000 1.315 229 I HN 0.048 nan 8.210 nan 0.000 0.451 230 G N 3.112 111.989 108.800 0.127 0.000 2.467 230 G HA2 0.447 4.406 3.960 -0.001 0.000 0.257 230 G HA3 0.447 4.406 3.960 -0.001 0.000 0.257 230 G C 0.846 175.889 174.900 0.239 0.000 1.227 230 G CA 0.342 45.537 45.100 0.158 0.000 0.835 230 G HN 1.067 nan 8.290 nan 0.000 0.556 231 G N 0.171 109.037 108.800 0.110 0.000 2.157 231 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 231 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 231 G C 0.396 175.293 174.900 -0.004 0.000 0.979 231 G CA 0.711 45.852 45.100 0.069 0.000 0.650 231 G HN 1.623 nan 8.290 nan 0.000 0.529 232 I N -3.006 117.550 120.570 -0.024 0.000 3.170 232 I HA 0.831 5.001 4.170 -0.001 0.000 0.312 232 I C -0.716 175.423 176.117 0.036 0.000 1.085 232 I CA -1.358 59.903 61.300 -0.065 0.000 0.999 232 I CB 2.146 40.027 38.000 -0.200 0.000 1.233 232 I HN -0.015 nan 8.210 nan 0.000 0.467 233 D N 1.561 122.010 120.400 0.080 0.000 2.228 233 D HA 0.428 5.068 4.640 -0.001 0.000 0.247 233 D C 0.712 177.028 176.300 0.028 0.000 0.995 233 D CA -0.380 53.654 54.000 0.056 0.000 0.903 233 D CB 2.505 43.347 40.800 0.070 0.000 1.205 233 D HN 0.769 nan 8.370 nan 0.000 0.459 234 A N 2.037 124.871 122.820 0.023 0.000 2.070 234 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 234 A C 1.853 179.453 177.584 0.027 0.000 1.159 234 A CA 2.138 54.187 52.037 0.020 0.000 0.656 234 A CB -0.682 18.336 19.000 0.029 0.000 0.800 234 A HN 0.713 nan 8.150 nan 0.000 0.453 235 T N -2.391 112.180 114.554 0.028 0.000 3.088 235 T HA 0.040 4.390 4.350 -0.001 0.000 0.259 235 T C 0.093 174.799 174.700 0.009 0.000 1.122 235 T CA 0.173 62.289 62.100 0.026 0.000 1.095 235 T CB -0.444 68.438 68.868 0.024 0.000 0.930 235 T HN 0.278 nan 8.240 nan 0.000 0.508 236 D N 2.416 122.817 120.400 0.002 0.000 2.525 236 D HA 0.144 4.783 4.640 -0.001 0.000 0.235 236 D C 0.129 176.350 176.300 -0.132 0.000 1.137 236 D CA 0.737 54.711 54.000 -0.044 0.000 0.868 236 D CB 0.554 41.355 40.800 0.002 0.000 1.180 236 D HN 0.424 nan 8.370 nan 0.000 0.465 237 K N 1.088 121.345 120.400 -0.239 0.000 3.029 237 K HA 0.392 4.712 4.320 -0.001 0.000 0.169 237 K C 0.226 176.388 176.600 -0.731 0.000 1.090 237 K CA -0.336 55.746 56.287 -0.342 0.000 0.883 237 K CB 0.007 32.491 32.500 -0.028 0.000 1.080 237 K HN 0.555 nan 8.250 nan 0.000 0.613 238 G N 2.216 110.122 108.800 -1.491 0.000 2.131 238 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.223 238 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.223 238 G C -0.139 174.515 174.900 -0.410 0.000 0.990 238 G CA 0.274 44.724 45.100 -1.084 0.000 0.671 238 G HN 0.479 nan 8.290 nan 0.000 0.521 239 K N 0.957 121.173 120.400 -0.307 0.000 2.448 239 K HA 0.375 4.694 4.320 -0.001 0.000 0.278 239 K C 0.442 176.966 176.600 -0.126 0.000 1.009 239 K CA 0.089 56.271 56.287 -0.176 0.000 0.995 239 K CB 0.245 32.669 32.500 -0.126 0.000 0.917 239 K HN 0.376 nan 8.250 nan 0.000 0.481 240 E N 3.110 123.197 120.200 -0.188 0.000 2.259 240 E HA 0.076 4.426 4.350 -0.001 0.000 0.281 240 E C -1.264 175.172 176.600 -0.274 0.000 1.037 240 E CA -0.111 56.219 56.400 -0.116 0.000 0.854 240 E CB 0.542 30.192 29.700 -0.084 0.000 1.051 240 E HN 0.404 nan 8.360 nan 0.000 0.409 241 Y N 2.568 122.914 120.300 0.077 0.000 2.686 241 Y HA 0.367 4.916 4.550 -0.001 0.000 0.331 241 Y C 0.954 176.881 175.900 0.045 0.000 0.996 241 Y CA 0.016 58.164 58.100 0.079 0.000 1.293 241 Y CB 1.199 39.775 38.460 0.192 0.000 1.092 241 Y HN 0.834 nan 8.280 nan 0.000 0.524 242 G N 1.833 110.675 108.800 0.071 0.000 2.523 242 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.271 242 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.271 242 G C 1.166 176.100 174.900 0.056 0.000 1.146 242 G CA -0.019 45.108 45.100 0.046 0.000 0.961 242 G HN 0.982 nan 8.290 nan 0.000 0.549 243 G N 0.470 109.310 108.800 0.068 0.000 3.189 243 G HA2 0.473 4.433 3.960 -0.001 0.000 0.225 243 G HA3 0.473 4.433 3.960 -0.001 0.000 0.225 243 G C 0.613 175.579 174.900 0.111 0.000 1.159 243 G CA 1.089 46.232 45.100 0.071 0.000 0.763 243 G HN 0.701 nan 8.290 nan 0.000 0.549 244 K N 0.249 120.749 120.400 0.167 0.000 2.139 244 K HA 0.672 4.991 4.320 -0.001 0.000 0.243 244 K C -0.236 176.513 176.600 0.247 0.000 0.983 244 K CA -0.679 55.746 56.287 0.230 0.000 0.890 244 K CB 1.512 34.219 32.500 0.346 0.000 1.090 244 K HN -0.084 nan 8.250 nan 0.000 0.445 245 R N 0.186 120.819 120.500 0.222 0.000 2.686 245 R HA 0.611 4.950 4.340 -0.001 0.000 0.286 245 R C -1.218 175.144 176.300 0.103 0.000 0.969 245 R CA -0.910 55.286 56.100 0.159 0.000 0.898 245 R CB 2.188 32.565 30.300 0.130 0.000 1.183 245 R HN 0.723 nan 8.270 nan 0.000 0.456 246 A N 2.451 125.269 122.820 -0.004 0.000 2.401 246 A HA 0.792 5.112 4.320 -0.001 0.000 0.310 246 A C -1.394 175.994 177.584 -0.326 0.000 1.075 246 A CA -0.556 51.405 52.037 -0.126 0.000 0.746 246 A CB 0.981 19.883 19.000 -0.164 0.000 1.277 246 A HN 0.544 nan 8.150 nan 0.000 0.425 247 F N 1.217 121.061 119.950 -0.175 0.000 2.460 247 F HA 0.555 5.081 4.527 -0.001 0.000 0.341 247 F C 0.963 176.654 175.800 -0.181 0.000 1.130 247 F CA -0.317 57.595 58.000 -0.147 0.000 0.962 247 F CB 2.202 41.096 39.000 -0.176 0.000 1.171 247 F HN 0.763 nan 8.300 nan 0.000 0.436 248 G N 0.885 109.684 108.800 -0.001 0.000 2.528 248 G HA2 0.454 4.414 3.960 -0.001 0.000 0.289 248 G HA3 0.454 4.414 3.960 -0.001 0.000 0.289 248 G C 0.784 175.690 174.900 0.010 0.000 1.192 248 G CA -0.191 44.895 45.100 -0.023 0.000 0.921 248 G HN 0.834 nan 8.290 nan 0.000 0.512 249 A N 0.178 123.002 122.820 0.006 0.000 1.972 249 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 249 A C 2.285 179.924 177.584 0.092 0.000 1.169 249 A CA 1.122 53.193 52.037 0.057 0.000 0.635 249 A CB -0.325 18.720 19.000 0.074 0.000 0.810 249 A HN 0.515 nan 8.150 nan 0.000 0.446 250 L N -1.236 120.031 121.223 0.074 0.000 2.179 250 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 250 L C 2.786 179.710 176.870 0.090 0.000 1.096 250 L CA 0.753 55.642 54.840 0.082 0.000 0.779 250 L CB -0.646 41.450 42.059 0.063 0.000 0.922 250 L HN 0.471 nan 8.230 nan 0.000 0.443 251 G N 0.535 109.387 108.800 0.087 0.000 2.418 251 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 251 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 251 G C 1.578 176.570 174.900 0.152 0.000 1.158 251 G CA 0.620 45.786 45.100 0.110 0.000 0.771 251 G HN 0.257 nan 8.290 nan 0.000 0.545 252 I N 1.154 121.817 120.570 0.156 0.000 2.286 252 I HA -0.028 4.142 4.170 -0.001 0.000 0.245 252 I C 3.069 179.282 176.117 0.161 0.000 1.104 252 I CA 0.890 62.286 61.300 0.159 0.000 1.397 252 I CB -0.425 37.664 38.000 0.149 0.000 1.072 252 I HN 0.232 nan 8.210 nan 0.000 0.417 253 G N 0.599 109.492 108.800 0.155 0.000 2.432 253 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 253 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 253 G C 1.712 176.696 174.900 0.140 0.000 1.135 253 G CA 0.837 46.032 45.100 0.158 0.000 0.767 253 G HN 0.499 nan 8.290 nan 0.000 0.550 254 G N 0.899 109.769 108.800 0.117 0.000 2.421 254 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 254 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 254 G C 1.721 176.681 174.900 0.099 0.000 1.171 254 G CA 1.082 46.240 45.100 0.096 0.000 0.775 254 G HN 0.419 nan 8.290 nan 0.000 0.543 255 L N 0.799 122.088 121.223 0.109 0.000 2.056 255 L HA 0.087 4.427 4.340 -0.001 0.000 0.207 255 L C 2.560 179.504 176.870 0.122 0.000 1.078 255 L CA 2.188 57.092 54.840 0.105 0.000 0.749 255 L CB -0.489 41.632 42.059 0.104 0.000 0.901 255 L HN 0.125 nan 8.230 nan 0.000 0.433 256 K N 0.028 120.515 120.400 0.146 0.000 2.074 256 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 256 K C 2.082 178.804 176.600 0.203 0.000 1.048 256 K CA 2.106 58.498 56.287 0.174 0.000 0.926 256 K CB -0.532 32.079 32.500 0.186 0.000 0.713 256 K HN 0.483 nan 8.250 nan 0.000 0.444 257 L N 0.606 121.933 121.223 0.173 0.000 2.056 257 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 257 L C 2.610 179.536 176.870 0.093 0.000 1.078 257 L CA 1.397 56.318 54.840 0.135 0.000 0.749 257 L CB -0.274 41.833 42.059 0.080 0.000 0.901 257 L HN 0.163 nan 8.230 nan 0.000 0.433 258 K N -0.297 120.154 120.400 0.085 0.000 2.057 258 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 258 K C 1.985 178.636 176.600 0.086 0.000 1.049 258 K CA 1.183 57.509 56.287 0.065 0.000 0.931 258 K CB -0.256 32.278 32.500 0.057 0.000 0.714 258 K HN 0.083 nan 8.250 nan 0.000 0.440 259 L N 0.603 121.897 121.223 0.119 0.000 2.027 259 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 259 L C 2.267 179.246 176.870 0.182 0.000 1.074 259 L CA 1.888 56.807 54.840 0.133 0.000 0.745 259 L CB -0.699 41.441 42.059 0.134 0.000 0.898 259 L HN 0.255 nan 8.230 nan 0.000 0.433 260 H N -0.690 118.433 119.070 0.088 0.000 2.352 260 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 260 H C 2.351 177.704 175.328 0.041 0.000 1.097 260 H CA 1.611 57.715 56.048 0.095 0.000 1.311 260 H CB 0.165 30.011 29.762 0.141 0.000 1.377 260 H HN 0.301 nan 8.280 nan 0.000 0.504 261 R N 0.128 120.694 120.500 0.109 0.000 2.073 261 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 261 R C 2.630 178.948 176.300 0.030 0.000 1.134 261 R CA 1.037 57.141 56.100 0.007 0.000 0.952 261 R CB -0.264 30.019 30.300 -0.028 0.000 0.850 261 R HN 0.332 nan 8.270 nan 0.000 0.433 262 A N 0.525 123.372 122.820 0.044 0.000 1.972 262 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 262 A C 2.346 179.912 177.584 -0.031 0.000 1.169 262 A CA 1.305 53.354 52.037 0.021 0.000 0.635 262 A CB -0.709 18.316 19.000 0.041 0.000 0.810 262 A HN 0.446 nan 8.150 nan 0.000 0.446 263 C N -0.456 118.825 119.300 -0.032 0.000 2.446 263 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 263 C C 2.535 177.326 174.990 -0.332 0.000 1.275 263 C CA 0.680 59.553 59.018 -0.243 0.000 1.727 263 C CB -1.032 26.656 27.740 -0.086 0.000 2.010 263 C HN 0.585 nan 8.230 nan 0.000 0.486 264 I N 1.703 122.219 120.570 -0.090 0.000 2.163 264 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 264 I C 2.811 178.896 176.117 -0.052 0.000 1.085 264 I CA 2.065 63.326 61.300 -0.066 0.000 1.347 264 I CB -1.670 36.344 38.000 0.023 0.000 1.044 264 I HN 0.276 nan 8.210 nan 0.000 0.408 265 A N 0.817 123.638 122.820 0.001 0.000 1.908 265 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 265 A C 2.280 179.869 177.584 0.008 0.000 1.181 265 A CA 1.524 53.603 52.037 0.071 0.000 0.627 265 A CB -0.419 18.602 19.000 0.035 0.000 0.818 265 A HN 0.257 nan 8.150 nan 0.000 0.445 266 K N -0.053 120.257 120.400 -0.149 0.000 2.103 266 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 266 K C 1.816 178.289 176.600 -0.211 0.000 1.048 266 K CA 1.212 57.389 56.287 -0.183 0.000 0.930 266 K CB -0.764 31.509 32.500 -0.379 0.000 0.716 266 K HN 0.604 nan 8.250 nan 0.000 0.444 267 L N -0.396 120.584 121.223 -0.404 0.000 2.189 267 L HA -0.150 4.189 4.340 -0.001 0.000 0.214 267 L C 1.722 178.321 176.870 -0.451 0.000 1.097 267 L CA 1.166 55.737 54.840 -0.448 0.000 0.764 267 L CB -0.419 41.255 42.059 -0.640 0.000 0.900 267 L HN 0.044 nan 8.230 nan 0.000 0.436 268 F N -0.818 119.113 119.950 -0.032 0.000 2.693 268 F HA 0.068 4.595 4.527 -0.001 0.000 0.303 268 F C 1.917 177.717 175.800 -0.000 0.000 1.097 268 F CA -0.015 57.979 58.000 -0.010 0.000 1.330 268 F CB 0.061 39.049 39.000 -0.020 0.000 1.067 268 F HN 0.014 nan 8.300 nan 0.000 0.565 269 E N -0.099 120.165 120.200 0.108 0.000 2.474 269 E HA 0.068 4.418 4.350 -0.001 0.000 0.194 269 E C 0.451 177.091 176.600 0.066 0.000 1.041 269 E CA 0.206 56.658 56.400 0.086 0.000 0.874 269 E CB 0.405 30.149 29.700 0.073 0.000 0.914 269 E HN 0.293 nan 8.360 nan 0.000 0.498 270 S N -1.179 114.553 115.700 0.053 0.000 2.611 270 S HA 0.185 4.655 4.470 -0.001 0.000 0.268 270 S C 0.043 174.648 174.600 0.009 0.000 1.156 270 S CA -0.543 57.677 58.200 0.033 0.000 0.817 270 S CB 1.250 64.474 63.200 0.040 0.000 1.122 270 S HN -0.023 nan 8.310 nan 0.000 0.466 271 S N -0.422 115.264 115.700 -0.024 0.000 2.575 271 S HA 0.262 4.731 4.470 -0.001 0.000 0.237 271 S C 0.360 174.888 174.600 -0.121 0.000 0.975 271 S CA -0.028 58.130 58.200 -0.071 0.000 0.960 271 S CB -0.479 62.668 63.200 -0.089 0.000 0.822 271 S HN 0.794 nan 8.310 nan 0.000 0.472 272 E N 0.427 120.589 120.200 -0.063 0.000 2.810 272 E HA 0.239 4.588 4.350 -0.001 0.000 0.214 272 E C 0.600 177.206 176.600 0.011 0.000 0.980 272 E CA -0.444 55.913 56.400 -0.070 0.000 1.159 272 E CB -0.089 29.570 29.700 -0.069 0.000 1.047 272 E HN 0.375 nan 8.360 nan 0.000 0.484 273 G N 0.823 109.677 108.800 0.090 0.000 2.442 273 G HA2 0.387 4.346 3.960 -0.001 0.000 0.249 273 G HA3 0.387 4.346 3.960 -0.001 0.000 0.249 273 G C -0.359 174.676 174.900 0.226 0.000 1.263 273 G CA -0.261 44.967 45.100 0.214 0.000 0.846 273 G HN 0.044 nan 8.290 nan 0.000 0.555 274 V N 2.734 122.708 119.914 0.100 0.000 2.398 274 V HA 0.254 4.374 4.120 -0.001 0.000 0.282 274 V C -1.086 175.027 176.094 0.032 0.000 1.014 274 V CA -0.597 61.810 62.300 0.179 0.000 0.838 274 V CB 0.935 32.826 31.823 0.114 0.000 1.018 274 V HN 0.623 nan 8.190 nan 0.000 0.432 275 F N 3.524 123.592 119.950 0.197 0.000 2.329 275 F HA 0.509 5.035 4.527 -0.001 0.000 0.362 275 F C 0.548 176.344 175.800 -0.006 0.000 1.113 275 F CA -0.179 57.876 58.000 0.090 0.000 1.212 275 F CB 0.543 39.576 39.000 0.055 0.000 1.509 275 F HN 0.461 nan 8.300 nan 0.000 0.546 276 D N 0.926 121.349 120.400 0.038 0.000 2.668 276 D HA 0.545 5.184 4.640 -0.001 0.000 0.249 276 D C 1.449 177.757 176.300 0.013 0.000 1.150 276 D CA -0.016 53.945 54.000 -0.065 0.000 1.090 276 D CB 1.515 42.317 40.800 0.003 0.000 1.244 276 D HN 0.274 nan 8.370 nan 0.000 0.636 277 A N 0.214 123.071 122.820 0.062 0.000 1.884 277 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 277 A C 1.866 179.511 177.584 0.101 0.000 1.197 277 A CA 2.462 54.549 52.037 0.084 0.000 0.637 277 A CB -0.894 18.195 19.000 0.149 0.000 0.827 277 A HN 0.633 nan 8.150 nan 0.000 0.450 278 E N -0.672 119.606 120.200 0.131 0.000 2.021 278 E HA -0.212 4.138 4.350 -0.001 0.000 0.200 278 E C 2.089 178.719 176.600 0.049 0.000 1.015 278 E CA 1.687 58.151 56.400 0.108 0.000 0.824 278 E CB -0.290 29.465 29.700 0.091 0.000 0.762 278 E HN 0.673 nan 8.360 nan 0.000 0.454 279 E N 0.331 120.495 120.200 -0.060 0.000 2.110 279 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 279 E C 1.880 178.444 176.600 -0.060 0.000 0.988 279 E CA 0.945 57.225 56.400 -0.200 0.000 0.804 279 E CB -0.158 29.184 29.700 -0.596 0.000 0.745 279 E HN 0.274 nan 8.360 nan 0.000 0.458 280 I N -0.307 120.300 120.570 0.061 0.000 2.252 280 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 280 I C 2.019 178.225 176.117 0.148 0.000 1.102 280 I CA 1.076 62.483 61.300 0.178 0.000 1.385 280 I CB -0.305 37.791 38.000 0.160 0.000 1.064 280 I HN 0.213 nan 8.210 nan 0.000 0.414 281 Y N 1.940 122.241 120.300 0.000 0.000 2.242 281 Y HA -0.230 4.319 4.550 -0.001 0.000 0.291 281 Y C 2.513 178.407 175.900 -0.009 0.000 1.137 281 Y CA 1.490 59.578 58.100 -0.019 0.000 1.181 281 Y CB -0.304 38.121 38.460 -0.058 0.000 0.989 281 Y HN 0.002 nan 8.280 nan 0.000 0.527 282 K N -0.221 120.106 120.400 -0.121 0.000 2.032 282 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 282 K C 2.088 178.602 176.600 -0.144 0.000 1.048 282 K CA 1.764 57.939 56.287 -0.187 0.000 0.927 282 K CB -0.563 31.886 32.500 -0.084 0.000 0.712 282 K HN 0.372 nan 8.250 nan 0.000 0.441 283 L N 1.118 122.325 121.223 -0.027 0.000 2.083 283 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 283 L C 2.212 179.075 176.870 -0.011 0.000 1.083 283 L CA 2.013 56.870 54.840 0.028 0.000 0.752 283 L CB -0.758 41.390 42.059 0.149 0.000 0.899 283 L HN 0.264 nan 8.230 nan 0.000 0.433 284 A N -0.572 122.230 122.820 -0.030 0.000 1.902 284 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 284 A C 2.309 179.828 177.584 -0.108 0.000 1.181 284 A CA 1.992 54.014 52.037 -0.025 0.000 0.623 284 A CB -0.502 18.524 19.000 0.043 0.000 0.818 284 A HN 0.514 nan 8.150 nan 0.000 0.443 285 K N -0.227 120.012 120.400 -0.268 0.000 2.147 285 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 285 K C 1.806 178.334 176.600 -0.120 0.000 1.049 285 K CA 1.549 57.690 56.287 -0.242 0.000 0.936 285 K CB -0.175 32.099 32.500 -0.376 0.000 0.722 285 K HN 0.655 nan 8.250 nan 0.000 0.446 286 E N 0.313 120.457 120.200 -0.093 0.000 2.208 286 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 286 E C 1.806 178.395 176.600 -0.018 0.000 0.988 286 E CA 0.937 57.311 56.400 -0.044 0.000 0.828 286 E CB 0.034 29.721 29.700 -0.022 0.000 0.763 286 E HN 0.317 nan 8.360 nan 0.000 0.478 287 M N 0.433 120.026 119.600 -0.011 0.000 2.501 287 M HA 0.149 4.629 4.480 -0.001 0.000 0.261 287 M C 1.251 177.561 176.300 0.016 0.000 1.129 287 M CA -0.155 55.151 55.300 0.011 0.000 1.126 287 M CB 0.269 32.886 32.600 0.028 0.000 1.359 287 M HN -0.033 nan 8.290 nan 0.000 0.471 288 A N 0.000 122.822 122.820 0.004 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.048 52.037 0.018 0.000 0.836 288 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486