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 2w23_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDDGRTTA NAAccILFPI LDDIQENLFD GAQcGEEVHE SLRLTFHDAI DATA SEQUENCE GFSPTLGGGG ADGSIIAFDT IETNFPANAG IDEIVSAQKP FVAKHNISAG DATA SEQUENCE DFIQFAGAVG VSNcPGGVRI PFFLGRPDAV AASPDHLVPE PFDSVDSILA DATA SEQUENCE RMGDAGFSPV EVVYLLASHS IAAADKVDPS IPGTPFDSTP GVFDSQFFIE DATA SEQUENCE TQLKGRLFPG TADNKGEAQS PLQGEIRLQS DHLLARDPQT AcEWQSMVNN DATA SEQUENCE QPKIQNRFAA TMSKMALLGQ DKTKLIDcSD VIPTPPALVG AAHLPAGFSL DATA SEQUENCE SDVEQAcAAT PFPAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 T N 1.306 115.884 114.554 0.041 0.000 2.807 2 T HA 0.553 4.922 4.350 0.031 0.000 0.279 2 T C 0.036 174.759 174.700 0.039 0.000 0.993 2 T CA -0.210 61.908 62.100 0.029 0.000 0.970 2 T CB 0.547 69.421 68.868 0.009 0.000 0.950 2 T HN 0.863 nan 8.240 nan 0.000 0.441 3 c N 1.908 120.533 118.600 0.041 0.000 2.345 3 c HA 0.280 4.869 4.570 0.031 0.000 0.369 3 c C 1.978 176.080 174.090 0.020 0.000 1.273 3 c CA -0.637 55.731 56.329 0.063 0.000 2.310 3 c CB 0.406 43.005 42.510 0.148 0.000 2.219 3 c HN 0.860 nan 8.230 nan 0.000 0.587 4 D N 1.044 121.464 120.400 0.034 0.000 2.182 4 D HA -0.121 4.538 4.640 0.031 0.000 0.201 4 D C 1.482 177.780 176.300 -0.004 0.000 0.986 4 D CA 1.536 55.546 54.000 0.018 0.000 0.847 4 D CB -0.305 40.512 40.800 0.028 0.000 0.942 4 D HN 0.766 nan 8.370 nan 0.000 0.467 5 D N -1.427 118.960 120.400 -0.021 0.000 2.328 5 D HA 0.097 4.755 4.640 0.031 0.000 0.221 5 D C 1.510 177.761 176.300 -0.081 0.000 1.072 5 D CA 0.796 54.768 54.000 -0.048 0.000 0.850 5 D CB 0.208 40.974 40.800 -0.056 0.000 0.922 5 D HN 0.248 nan 8.370 nan 0.000 0.516 6 G N 0.692 109.445 108.800 -0.078 0.000 2.234 6 G HA2 -0.300 3.678 3.960 0.031 0.000 0.235 6 G HA3 -0.300 3.678 3.960 0.031 0.000 0.235 6 G C 0.462 175.286 174.900 -0.127 0.000 0.997 6 G CA -0.114 44.938 45.100 -0.081 0.000 0.623 6 G HN 0.432 nan 8.290 nan 0.000 0.514 7 R N 1.466 121.821 120.500 -0.242 0.000 2.734 7 R HA 0.479 4.837 4.340 0.031 0.000 0.266 7 R C 0.835 177.002 176.300 -0.222 0.000 1.044 7 R CA 1.059 56.928 56.100 -0.385 0.000 1.128 7 R CB 0.365 30.090 30.300 -0.959 0.000 1.010 7 R HN 0.465 nan 8.270 nan 0.000 0.461 8 T N -1.913 112.582 114.554 -0.099 0.000 2.932 8 T HA 0.531 4.899 4.350 0.031 0.000 0.289 8 T C -0.251 174.569 174.700 0.201 0.000 1.039 8 T CA -0.743 61.389 62.100 0.054 0.000 1.024 8 T CB 2.256 71.141 68.868 0.029 0.000 1.090 8 T HN 0.483 nan 8.240 nan 0.000 0.496 9 T N -0.618 114.049 114.554 0.188 0.000 2.932 9 T HA 0.594 4.962 4.350 0.031 0.000 0.318 9 T C 1.240 175.992 174.700 0.086 0.000 1.265 9 T CA 0.063 62.266 62.100 0.171 0.000 1.036 9 T CB 1.153 70.142 68.868 0.202 0.000 1.209 9 T HN 0.985 nan 8.240 nan 0.000 0.484 10 A N 3.381 126.233 122.820 0.053 0.000 1.883 10 A HA 0.047 4.386 4.320 0.031 0.000 0.217 10 A C 0.849 178.448 177.584 0.024 0.000 1.186 10 A CA 1.289 53.344 52.037 0.030 0.000 0.624 10 A CB -0.387 18.621 19.000 0.013 0.000 0.822 10 A HN 0.749 nan 8.150 nan 0.000 0.444 11 N N -1.018 117.691 118.700 0.016 0.000 2.446 11 N HA 0.491 5.250 4.740 0.031 0.000 0.265 11 N C 0.688 176.208 175.510 0.016 0.000 0.975 11 N CA 0.494 53.550 53.050 0.010 0.000 0.928 11 N CB 1.693 40.177 38.487 -0.005 0.000 1.160 11 N HN 0.224 nan 8.380 nan 0.000 0.495 12 A N 2.371 125.206 122.820 0.024 0.000 1.997 12 A HA -0.207 4.132 4.320 0.031 0.000 0.221 12 A C 2.022 179.619 177.584 0.021 0.000 1.172 12 A CA 2.171 54.227 52.037 0.032 0.000 0.645 12 A CB -0.448 18.570 19.000 0.029 0.000 0.813 12 A HN 0.710 nan 8.150 nan 0.000 0.454 13 A N -1.240 121.583 122.820 0.005 0.000 2.070 13 A HA -0.147 4.192 4.320 0.031 0.000 0.220 13 A C 2.092 179.659 177.584 -0.029 0.000 1.159 13 A CA 1.572 53.606 52.037 -0.006 0.000 0.656 13 A CB -1.161 17.833 19.000 -0.009 0.000 0.800 13 A HN 0.661 nan 8.150 nan 0.000 0.453 14 c N -1.798 116.776 118.600 -0.042 0.000 2.456 14 c HA -0.051 4.538 4.570 0.031 0.000 0.279 14 c C 2.611 176.606 174.090 -0.160 0.000 1.427 14 c CA 0.097 56.361 56.329 -0.108 0.000 1.778 14 c CB -2.025 40.417 42.510 -0.112 0.000 1.842 14 c HN 0.757 nan 8.230 nan 0.000 0.531 15 c N 2.094 120.679 118.600 -0.024 0.000 2.411 15 c HA -0.162 4.427 4.570 0.031 0.000 0.279 15 c C 2.461 176.575 174.090 0.040 0.000 1.288 15 c CA 1.545 57.930 56.329 0.094 0.000 1.764 15 c CB -1.532 41.066 42.510 0.146 0.000 1.974 15 c HN 0.790 nan 8.230 nan 0.000 0.498 16 I N -0.864 119.688 120.570 -0.030 0.000 2.700 16 I HA -0.098 4.091 4.170 0.031 0.000 0.261 16 I C 1.883 177.929 176.117 -0.119 0.000 1.219 16 I CA 1.763 63.044 61.300 -0.032 0.000 1.463 16 I CB -0.718 37.267 38.000 -0.026 0.000 1.092 16 I HN 0.217 nan 8.210 nan 0.000 0.452 17 L N -0.819 120.238 121.223 -0.275 0.000 2.313 17 L HA -0.000 4.359 4.340 0.031 0.000 0.214 17 L C 2.132 178.839 176.870 -0.272 0.000 1.119 17 L CA 0.674 55.235 54.840 -0.464 0.000 0.809 17 L CB -0.535 41.085 42.059 -0.731 0.000 0.933 17 L HN 0.180 nan 8.230 nan 0.000 0.449 18 F N 0.608 120.544 119.950 -0.023 0.000 2.102 18 F HA -0.077 4.468 4.527 0.031 0.000 0.298 18 F C -0.135 175.681 175.800 0.027 0.000 1.105 18 F CA 1.058 59.074 58.000 0.026 0.000 1.239 18 F CB -2.083 36.932 39.000 0.024 0.000 0.991 18 F HN 0.089 nan 8.300 nan 0.000 0.474 19 P HA -0.125 nan 4.420 nan 0.000 0.218 19 P C 1.857 179.182 177.300 0.041 0.000 1.149 19 P CA 1.516 64.694 63.100 0.130 0.000 0.817 19 P CB -0.071 31.712 31.700 0.139 0.000 0.785 20 I N -1.361 119.150 120.570 -0.100 0.000 2.233 20 I HA -0.193 3.996 4.170 0.031 0.000 0.243 20 I C 2.281 178.438 176.117 0.068 0.000 1.093 20 I CA 0.853 62.009 61.300 -0.239 0.000 1.380 20 I CB -0.755 37.083 38.000 -0.269 0.000 1.067 20 I HN -0.073 nan 8.210 nan 0.000 0.413 21 L N 1.303 122.643 121.223 0.195 0.000 1.990 21 L HA -0.282 4.077 4.340 0.031 0.000 0.213 21 L C 1.958 178.881 176.870 0.090 0.000 1.072 21 L CA 2.144 57.087 54.840 0.170 0.000 0.755 21 L CB -0.845 41.351 42.059 0.229 0.000 0.889 21 L HN 0.185 nan 8.230 nan 0.000 0.432 22 D N -0.515 119.959 120.400 0.124 0.000 2.117 22 D HA -0.202 4.457 4.640 0.031 0.000 0.197 22 D C 1.897 178.264 176.300 0.111 0.000 0.987 22 D CA 1.477 55.541 54.000 0.107 0.000 0.829 22 D CB -0.365 40.503 40.800 0.113 0.000 0.961 22 D HN 0.491 nan 8.370 nan 0.000 0.460 23 D N 0.638 121.132 120.400 0.156 0.000 2.097 23 D HA -0.112 4.547 4.640 0.031 0.000 0.195 23 D C 2.286 178.740 176.300 0.256 0.000 0.989 23 D CA 0.684 54.843 54.000 0.264 0.000 0.827 23 D CB -0.151 40.913 40.800 0.440 0.000 0.966 23 D HN 0.373 nan 8.370 nan 0.000 0.456 24 I N -1.353 119.259 120.570 0.070 0.000 2.315 24 I HA -0.180 4.009 4.170 0.031 0.000 0.248 24 I C 1.795 177.734 176.117 -0.298 0.000 1.117 24 I CA 0.946 62.063 61.300 -0.305 0.000 1.404 24 I CB -0.496 37.133 38.000 -0.617 0.000 1.071 24 I HN -0.070 nan 8.210 nan 0.000 0.419 25 Q N 1.276 121.021 119.800 -0.092 0.000 2.096 25 Q HA -0.178 4.181 4.340 0.031 0.000 0.204 25 Q C 2.173 178.202 176.000 0.050 0.000 0.982 25 Q CA 1.611 57.433 55.803 0.031 0.000 0.850 25 Q CB -0.254 28.517 28.738 0.056 0.000 0.901 25 Q HN 0.641 nan 8.270 nan 0.000 0.422 26 E N 0.205 120.438 120.200 0.055 0.000 2.076 26 E HA -0.024 4.345 4.350 0.031 0.000 0.190 26 E C 1.359 178.009 176.600 0.084 0.000 0.979 26 E CA 0.724 57.167 56.400 0.071 0.000 0.807 26 E CB 0.026 29.772 29.700 0.078 0.000 0.761 26 E HN 0.365 nan 8.360 nan 0.000 0.454 27 N N -0.431 118.345 118.700 0.127 0.000 2.227 27 N HA 0.024 4.783 4.740 0.031 0.000 0.196 27 N C 1.421 177.082 175.510 0.252 0.000 1.142 27 N CA 0.054 53.229 53.050 0.209 0.000 0.887 27 N CB 0.941 39.593 38.487 0.275 0.000 1.022 27 N HN 0.062 nan 8.380 nan 0.000 0.500 28 L N -0.794 120.411 121.223 -0.030 0.000 2.445 28 L HA 0.349 4.708 4.340 0.031 0.000 0.207 28 L C 0.450 177.210 176.870 -0.182 0.000 1.053 28 L CA 1.087 55.748 54.840 -0.299 0.000 0.841 28 L CB -0.058 41.413 42.059 -0.979 0.000 1.074 28 L HN -0.192 nan 8.230 nan 0.000 0.479 29 F N 0.255 120.169 119.950 -0.060 0.000 2.660 29 F HA 0.299 4.846 4.527 0.033 0.000 0.302 29 F C 0.546 176.318 175.800 -0.048 0.000 1.103 29 F CA -0.706 57.247 58.000 -0.077 0.000 1.340 29 F CB -0.999 37.933 39.000 -0.114 0.000 1.048 29 F HN 0.096 nan 8.300 nan 0.000 0.551 30 D N 1.201 121.675 120.400 0.122 0.000 2.699 30 D HA -0.148 4.510 4.640 0.031 0.000 0.239 30 D C 1.046 177.385 176.300 0.065 0.000 1.136 30 D CA 1.035 55.082 54.000 0.078 0.000 0.668 30 D CB -1.137 39.699 40.800 0.059 0.000 1.060 30 D HN 0.703 nan 8.370 nan 0.000 0.429 31 G N -0.239 108.604 108.800 0.071 0.000 2.248 31 G HA2 0.147 4.125 3.960 0.031 0.000 0.263 31 G HA3 0.147 4.125 3.960 0.031 0.000 0.263 31 G C 0.825 175.757 174.900 0.053 0.000 1.082 31 G CA 0.920 46.053 45.100 0.054 0.000 0.863 31 G HN 1.900 nan 8.290 nan 0.000 0.495 32 A N -1.690 121.184 122.820 0.090 0.000 2.791 32 A HA -0.147 4.191 4.320 0.031 0.000 0.292 32 A C 0.754 178.336 177.584 -0.003 0.000 1.487 32 A CA 2.291 54.368 52.037 0.067 0.000 0.760 32 A CB -1.653 17.369 19.000 0.036 0.000 1.031 32 A HN 1.436 nan 8.150 nan 0.000 0.503 33 Q N -1.309 118.486 119.800 -0.008 0.000 2.230 33 Q HA 0.424 4.782 4.340 0.031 0.000 0.248 33 Q C 0.458 176.363 176.000 -0.158 0.000 0.915 33 Q CA 0.012 55.778 55.803 -0.063 0.000 0.900 33 Q CB 1.763 30.476 28.738 -0.042 0.000 1.229 33 Q HN 0.917 nan 8.270 nan 0.000 0.439 34 c N 3.395 121.905 118.600 -0.150 0.000 3.057 34 c HA 0.518 5.107 4.570 0.031 0.000 0.563 34 c C 0.677 174.615 174.090 -0.253 0.000 1.129 34 c CA -0.360 55.853 56.329 -0.193 0.000 1.284 34 c CB -1.916 40.542 42.510 -0.086 0.000 1.532 34 c HN 0.842 nan 8.230 nan 0.000 0.631 35 G N 1.364 109.936 108.800 -0.380 0.000 3.122 35 G HA2 0.319 4.298 3.960 0.031 0.000 0.180 35 G HA3 0.319 4.298 3.960 0.031 0.000 0.180 35 G C 0.523 174.948 174.900 -0.791 0.000 1.279 35 G CA 0.078 44.897 45.100 -0.469 0.000 0.987 35 G HN 0.374 nan 8.290 nan 0.000 0.589 36 E N -0.117 119.827 120.200 -0.427 0.000 2.085 36 E HA -0.121 4.248 4.350 0.031 0.000 0.194 36 E C 2.169 178.655 176.600 -0.190 0.000 0.994 36 E CA 2.051 58.280 56.400 -0.285 0.000 0.801 36 E CB -0.139 29.504 29.700 -0.094 0.000 0.743 36 E HN 0.504 nan 8.360 nan 0.000 0.453 37 E N -0.538 119.600 120.200 -0.104 0.000 2.077 37 E HA -0.124 4.244 4.350 0.031 0.000 0.193 37 E C 2.149 178.789 176.600 0.065 0.000 0.989 37 E CA 1.253 57.691 56.400 0.064 0.000 0.800 37 E CB -0.211 29.616 29.700 0.212 0.000 0.746 37 E HN 0.121 nan 8.360 nan 0.000 0.452 38 V N 0.874 120.638 119.914 -0.249 0.000 2.295 38 V HA -0.302 3.837 4.120 0.031 0.000 0.246 38 V C 1.847 177.860 176.094 -0.136 0.000 1.049 38 V CA 2.218 64.218 62.300 -0.499 0.000 1.024 38 V CB -0.641 30.762 31.823 -0.700 0.000 0.648 38 V HN 0.419 nan 8.190 nan 0.000 0.447 39 H N -0.254 118.739 119.070 -0.129 0.000 2.321 39 H HA -0.173 4.401 4.556 0.031 0.000 0.300 39 H C 2.427 177.736 175.328 -0.031 0.000 1.087 39 H CA 1.550 57.548 56.048 -0.083 0.000 1.319 39 H CB 0.070 29.774 29.762 -0.097 0.000 1.379 39 H HN 0.497 nan 8.280 nan 0.000 0.501 40 E N 0.584 120.846 120.200 0.103 0.000 2.077 40 E HA -0.137 4.231 4.350 0.031 0.000 0.193 40 E C 2.417 179.070 176.600 0.089 0.000 0.989 40 E CA 1.233 57.678 56.400 0.075 0.000 0.800 40 E CB 0.047 29.784 29.700 0.061 0.000 0.746 40 E HN 0.308 nan 8.360 nan 0.000 0.452 41 S N 0.853 116.620 115.700 0.112 0.000 2.383 41 S HA -0.126 4.362 4.470 0.031 0.000 0.227 41 S C 1.855 176.518 174.600 0.104 0.000 1.026 41 S CA 0.545 58.823 58.200 0.130 0.000 0.981 41 S CB -0.136 63.201 63.200 0.228 0.000 0.818 41 S HN 0.134 nan 8.310 nan 0.000 0.472 42 L N 2.274 123.548 121.223 0.085 0.000 2.027 42 L HA 0.047 4.405 4.340 0.031 0.000 0.206 42 L C 2.311 179.283 176.870 0.170 0.000 1.074 42 L CA 1.695 56.600 54.840 0.108 0.000 0.745 42 L CB -0.631 41.485 42.059 0.096 0.000 0.898 42 L HN 0.141 nan 8.230 nan 0.000 0.433 43 R N -0.870 119.727 120.500 0.162 0.000 2.091 43 R HA -0.214 4.145 4.340 0.031 0.000 0.238 43 R C 2.305 178.740 176.300 0.225 0.000 1.136 43 R CA 1.945 58.170 56.100 0.209 0.000 0.959 43 R CB -0.502 29.853 30.300 0.091 0.000 0.856 43 R HN 0.409 nan 8.270 nan 0.000 0.437 44 L N 1.076 122.383 121.223 0.140 0.000 2.079 44 L HA -0.179 4.180 4.340 0.031 0.000 0.210 44 L C 2.416 179.410 176.870 0.207 0.000 1.081 44 L CA 2.501 57.429 54.840 0.148 0.000 0.752 44 L CB -0.742 41.389 42.059 0.120 0.000 0.896 44 L HN 0.450 nan 8.230 nan 0.000 0.433 45 T N -3.239 111.437 114.554 0.204 0.000 2.759 45 T HA -0.290 4.079 4.350 0.031 0.000 0.269 45 T C 1.821 176.683 174.700 0.270 0.000 1.042 45 T CA 1.672 63.893 62.100 0.202 0.000 1.140 45 T CB -1.014 67.948 68.868 0.158 0.000 0.864 45 T HN 0.323 nan 8.240 nan 0.000 0.455 46 F N 2.041 122.093 119.950 0.170 0.000 2.128 46 F HA 0.090 4.636 4.527 0.033 0.000 0.295 46 F C 2.471 178.383 175.800 0.187 0.000 1.100 46 F CA 0.894 58.990 58.000 0.161 0.000 1.260 46 F CB -0.728 38.380 39.000 0.179 0.000 1.009 46 F HN 0.273 nan 8.300 nan 0.000 0.476 47 H N -1.172 117.853 119.070 -0.075 0.000 2.457 47 H HA -0.140 4.434 4.556 0.031 0.000 0.294 47 H C 1.563 176.859 175.328 -0.053 0.000 1.064 47 H CA 1.319 57.269 56.048 -0.164 0.000 1.330 47 H CB -0.074 29.682 29.762 -0.011 0.000 1.395 47 H HN 0.318 nan 8.280 nan 0.000 0.541 48 D N 0.669 121.154 120.400 0.141 0.000 2.091 48 D HA -0.066 4.593 4.640 0.031 0.000 0.199 48 D C 2.347 178.706 176.300 0.097 0.000 0.980 48 D CA 1.271 55.348 54.000 0.128 0.000 0.831 48 D CB -0.125 40.765 40.800 0.150 0.000 0.987 48 D HN 0.268 nan 8.370 nan 0.000 0.460 49 A N 0.011 122.890 122.820 0.098 0.000 1.969 49 A HA -0.070 4.269 4.320 0.031 0.000 0.218 49 A C 2.170 179.816 177.584 0.105 0.000 1.169 49 A CA 0.861 52.964 52.037 0.110 0.000 0.635 49 A CB -0.604 18.494 19.000 0.162 0.000 0.810 49 A HN 0.351 nan 8.150 nan 0.000 0.445 50 I N 0.249 120.813 120.570 -0.011 0.000 3.111 50 I HA 0.057 4.246 4.170 0.031 0.000 0.272 50 I C 1.555 177.701 176.117 0.047 0.000 1.268 50 I CA 0.237 61.529 61.300 -0.014 0.000 1.467 50 I CB -0.445 37.307 38.000 -0.413 0.000 1.087 50 I HN 0.162 nan 8.210 nan 0.000 0.467 51 G N 0.990 109.829 108.800 0.066 0.000 3.003 51 G HA2 0.160 4.139 3.960 0.031 0.000 0.266 51 G HA3 0.160 4.139 3.960 0.031 0.000 0.266 51 G C -0.673 174.357 174.900 0.216 0.000 0.755 51 G CA -0.035 45.136 45.100 0.119 0.000 2.061 51 G HN 0.226 nan 8.290 nan 0.000 0.599 52 F N 1.541 121.501 119.950 0.017 0.000 2.722 52 F HA 0.558 5.104 4.527 0.031 0.000 0.336 52 F C -0.794 175.010 175.800 0.007 0.000 1.216 52 F CA -1.090 56.921 58.000 0.018 0.000 1.065 52 F CB 1.865 40.883 39.000 0.030 0.000 1.325 52 F HN 0.144 nan 8.300 nan 0.000 0.524 53 S N 7.392 122.791 115.700 -0.503 0.000 2.677 53 S HA 0.507 4.995 4.470 0.031 0.000 0.283 53 S C -2.451 171.854 174.600 -0.492 0.000 1.159 53 S CA -1.276 56.689 58.200 -0.392 0.000 1.001 53 S CB 1.907 65.002 63.200 -0.175 0.000 1.032 53 S HN 0.386 nan 8.310 nan 0.000 0.487 54 P HA -0.073 nan 4.420 nan 0.000 0.216 54 P C 1.450 178.629 177.300 -0.201 0.000 1.153 54 P CA 1.271 64.175 63.100 -0.327 0.000 0.858 54 P CB 0.115 31.698 31.700 -0.195 0.000 0.789 55 T N -1.795 112.668 114.554 -0.152 0.000 2.942 55 T HA 0.064 4.432 4.350 0.031 0.000 0.265 55 T C 1.485 176.127 174.700 -0.095 0.000 1.062 55 T CA 0.777 62.817 62.100 -0.100 0.000 1.139 55 T CB -0.400 68.426 68.868 -0.069 0.000 0.883 55 T HN -0.046 nan 8.240 nan 0.000 0.468 56 L N -0.629 120.526 121.223 -0.112 0.000 2.470 56 L HA 0.389 4.748 4.340 0.031 0.000 0.219 56 L C 1.473 178.286 176.870 -0.094 0.000 1.071 56 L CA 0.266 55.053 54.840 -0.089 0.000 0.850 56 L CB -0.066 41.949 42.059 -0.074 0.000 1.040 56 L HN 0.495 nan 8.230 nan 0.000 0.475 57 G N -0.384 108.332 108.800 -0.139 0.000 2.428 57 G HA2 0.242 4.220 3.960 0.031 0.000 0.202 57 G HA3 0.242 4.220 3.960 0.031 0.000 0.202 57 G C -0.028 174.818 174.900 -0.090 0.000 1.247 57 G CA -0.398 44.631 45.100 -0.118 0.000 1.020 57 G HN 0.723 nan 8.290 nan 0.000 0.529 58 G N -2.027 106.765 108.800 -0.014 0.000 2.785 58 G HA2 0.476 4.455 3.960 0.031 0.000 0.686 58 G HA3 0.476 4.455 3.960 0.031 0.000 0.686 58 G C 0.945 175.945 174.900 0.166 0.000 1.155 58 G CA 0.869 46.010 45.100 0.068 0.000 0.760 58 G HN 2.413 nan 8.290 nan 0.000 0.624 59 G N 0.478 109.394 108.800 0.194 0.000 3.371 59 G HA2 0.611 4.590 3.960 0.031 0.000 0.248 59 G HA3 0.611 4.590 3.960 0.031 0.000 0.248 59 G C 1.680 176.723 174.900 0.239 0.000 1.161 59 G CA 1.543 46.782 45.100 0.231 0.000 0.796 59 G HN 2.578 nan 8.290 nan 0.000 0.539 60 G N 0.523 109.499 108.800 0.293 0.000 2.591 60 G HA2 0.023 4.001 3.960 0.031 0.000 0.298 60 G HA3 0.023 4.001 3.960 0.031 0.000 0.298 60 G C 0.866 175.825 174.900 0.098 0.000 1.195 60 G CA 0.393 45.582 45.100 0.149 0.000 0.989 60 G HN 1.438 nan 8.290 nan 0.000 0.551 61 A N 1.424 124.267 122.820 0.038 0.000 2.990 61 A HA 0.533 4.872 4.320 0.031 0.000 0.282 61 A C 0.899 178.537 177.584 0.089 0.000 1.688 61 A CA 1.213 53.295 52.037 0.076 0.000 1.391 61 A CB -0.418 18.618 19.000 0.061 0.000 1.112 61 A HN 1.155 nan 8.150 nan 0.000 0.588 62 D N 0.075 120.546 120.400 0.118 0.000 2.525 62 D HA 0.202 4.860 4.640 0.031 0.000 0.231 62 D C 0.945 177.328 176.300 0.138 0.000 1.216 62 D CA 0.635 54.709 54.000 0.124 0.000 0.813 62 D CB -0.446 40.437 40.800 0.138 0.000 1.108 62 D HN 0.994 nan 8.370 nan 0.000 0.524 63 G N 0.970 109.856 108.800 0.144 0.000 2.159 63 G HA2 -0.376 3.603 3.960 0.031 0.000 0.256 63 G HA3 -0.376 3.603 3.960 0.031 0.000 0.256 63 G C 1.233 176.209 174.900 0.126 0.000 0.977 63 G CA 1.040 46.219 45.100 0.133 0.000 0.652 63 G HN 0.755 nan 8.290 nan 0.000 0.531 64 S N -0.295 115.518 115.700 0.189 0.000 2.399 64 S HA 0.048 4.536 4.470 0.031 0.000 0.231 64 S C 2.227 176.965 174.600 0.230 0.000 1.022 64 S CA 1.357 59.740 58.200 0.305 0.000 0.983 64 S CB -0.155 63.264 63.200 0.366 0.000 0.803 64 S HN 0.907 nan 8.310 nan 0.000 0.480 65 I N 0.542 121.206 120.570 0.158 0.000 2.493 65 I HA -0.050 4.139 4.170 0.031 0.000 0.254 65 I C 1.912 178.070 176.117 0.069 0.000 1.160 65 I CA 1.134 62.500 61.300 0.110 0.000 1.445 65 I CB -0.028 38.042 38.000 0.117 0.000 1.086 65 I HN 0.338 nan 8.210 nan 0.000 0.433 66 I N -0.023 120.581 120.570 0.057 0.000 2.385 66 I HA -0.078 4.111 4.170 0.031 0.000 0.244 66 I C 2.651 178.724 176.117 -0.074 0.000 1.089 66 I CA 0.926 62.231 61.300 0.008 0.000 1.410 66 I CB -0.540 37.473 38.000 0.022 0.000 1.117 66 I HN 0.128 nan 8.210 nan 0.000 0.429 67 A N 0.961 123.690 122.820 -0.152 0.000 1.940 67 A HA -0.143 4.196 4.320 0.031 0.000 0.219 67 A C 1.303 178.497 177.584 -0.650 0.000 1.176 67 A CA 1.618 53.391 52.037 -0.440 0.000 0.631 67 A CB -0.711 17.920 19.000 -0.615 0.000 0.814 67 A HN 0.434 nan 8.150 nan 0.000 0.446 68 F N 0.678 120.631 119.950 0.006 0.000 2.963 68 F HA 0.168 4.713 4.527 0.031 0.000 0.321 68 F C 1.120 176.891 175.800 -0.049 0.000 1.234 68 F CA -0.750 57.242 58.000 -0.013 0.000 1.296 68 F CB 0.248 39.248 39.000 0.000 0.000 0.981 68 F HN 0.322 nan 8.300 nan 0.000 0.507 69 D N -1.448 118.971 120.400 0.032 0.000 2.144 69 D HA -0.179 4.479 4.640 0.031 0.000 0.199 69 D C 1.686 177.971 176.300 -0.025 0.000 0.984 69 D CA 1.547 55.544 54.000 -0.005 0.000 0.834 69 D CB -0.911 39.882 40.800 -0.012 0.000 0.955 69 D HN 0.203 nan 8.370 nan 0.000 0.465 70 T N 0.766 115.322 114.554 0.003 0.000 2.759 70 T HA -0.099 4.270 4.350 0.031 0.000 0.269 70 T C 1.841 176.523 174.700 -0.029 0.000 1.042 70 T CA 1.082 63.182 62.100 0.000 0.000 1.140 70 T CB 0.018 68.904 68.868 0.029 0.000 0.864 70 T HN 0.158 nan 8.240 nan 0.000 0.455 71 I N 1.181 121.730 120.570 -0.034 0.000 2.270 71 I HA 0.036 4.224 4.170 0.031 0.000 0.239 71 I C 2.460 178.289 176.117 -0.479 0.000 1.080 71 I CA 1.104 62.329 61.300 -0.125 0.000 1.383 71 I CB -1.326 36.652 38.000 -0.036 0.000 1.097 71 I HN 0.303 nan 8.210 nan 0.000 0.420 72 E N 0.768 120.656 120.200 -0.521 0.000 2.106 72 E HA -0.179 4.189 4.350 0.031 0.000 0.192 72 E C 1.901 178.109 176.600 -0.653 0.000 0.984 72 E CA 1.854 57.681 56.400 -0.955 0.000 0.806 72 E CB -0.182 29.306 29.700 -0.354 0.000 0.750 72 E HN 0.568 nan 8.360 nan 0.000 0.458 73 T N -0.986 113.399 114.554 -0.281 0.000 3.163 73 T HA -0.058 4.310 4.350 0.031 0.000 0.260 73 T C 1.419 176.072 174.700 -0.079 0.000 1.156 73 T CA 0.854 62.883 62.100 -0.118 0.000 1.072 73 T CB -0.108 68.734 68.868 -0.043 0.000 0.937 73 T HN -0.052 nan 8.240 nan 0.000 0.528 74 N N 0.065 118.676 118.700 -0.148 0.000 2.446 74 N HA 0.109 4.867 4.740 0.031 0.000 0.179 74 N C -0.549 175.070 175.510 0.181 0.000 1.054 74 N CA -0.101 52.955 53.050 0.010 0.000 0.905 74 N CB -0.312 38.195 38.487 0.034 0.000 0.973 74 N HN 0.316 nan 8.380 nan 0.000 0.448 75 F N 1.129 121.131 119.950 0.088 0.000 2.495 75 F HA 0.234 4.780 4.527 0.031 0.000 0.365 75 F C -1.005 174.863 175.800 0.113 0.000 1.090 75 F CA -2.770 55.288 58.000 0.097 0.000 1.235 75 F CB 0.057 39.113 39.000 0.094 0.000 1.119 75 F HN 0.008 nan 8.300 nan 0.000 0.562 76 P HA -0.193 nan 4.420 nan 0.000 0.216 76 P C 1.261 178.711 177.300 0.251 0.000 1.150 76 P CA 1.921 65.167 63.100 0.244 0.000 0.837 76 P CB 0.006 31.846 31.700 0.234 0.000 0.786 77 A N -0.442 122.532 122.820 0.257 0.000 2.172 77 A HA -0.117 4.222 4.320 0.031 0.000 0.216 77 A C 1.782 179.554 177.584 0.315 0.000 1.154 77 A CA 1.127 53.303 52.037 0.232 0.000 0.701 77 A CB -1.046 18.029 19.000 0.125 0.000 0.789 77 A HN 0.128 nan 8.150 nan 0.000 0.465 78 N N 0.338 119.219 118.700 0.300 0.000 2.276 78 N HA 0.241 5.000 4.740 0.031 0.000 0.212 78 N C 0.295 175.895 175.510 0.150 0.000 1.127 78 N CA 0.590 53.798 53.050 0.263 0.000 0.834 78 N CB 0.038 38.654 38.487 0.215 0.000 1.014 78 N HN 0.428 nan 8.380 nan 0.000 0.491 79 A N -0.244 122.671 122.820 0.157 0.000 2.546 79 A HA 0.416 4.755 4.320 0.031 0.000 0.243 79 A C 1.507 179.138 177.584 0.078 0.000 1.063 79 A CA 0.807 52.913 52.037 0.114 0.000 0.757 79 A CB -0.273 18.805 19.000 0.131 0.000 0.991 79 A HN 0.450 nan 8.150 nan 0.000 0.503 80 G N 1.658 110.492 108.800 0.055 0.000 2.234 80 G HA2 -0.298 3.680 3.960 0.031 0.000 0.260 80 G HA3 -0.298 3.680 3.960 0.031 0.000 0.260 80 G C 0.871 175.779 174.900 0.014 0.000 0.987 80 G CA 0.685 45.805 45.100 0.034 0.000 0.625 80 G HN 0.913 nan 8.290 nan 0.000 0.532 81 I N 2.083 122.657 120.570 0.006 0.000 2.928 81 I HA 0.027 4.215 4.170 0.031 0.000 0.266 81 I C 2.460 178.586 176.117 0.014 0.000 1.234 81 I CA 1.776 63.069 61.300 -0.012 0.000 1.483 81 I CB -0.059 37.917 38.000 -0.041 0.000 1.097 81 I HN 0.398 nan 8.210 nan 0.000 0.455 82 D N 0.355 120.767 120.400 0.020 0.000 2.149 82 D HA -0.323 4.335 4.640 0.031 0.000 0.198 82 D C 1.816 178.131 176.300 0.025 0.000 0.990 82 D CA 1.447 55.459 54.000 0.021 0.000 0.839 82 D CB -0.609 40.202 40.800 0.018 0.000 0.948 82 D HN 0.507 nan 8.370 nan 0.000 0.460 83 E N -0.234 119.982 120.200 0.026 0.000 2.038 83 E HA -0.204 4.165 4.350 0.031 0.000 0.195 83 E C 2.030 178.655 176.600 0.042 0.000 1.000 83 E CA 0.862 57.281 56.400 0.031 0.000 0.803 83 E CB -0.190 29.527 29.700 0.028 0.000 0.750 83 E HN 0.278 nan 8.360 nan 0.000 0.448 84 I N 0.253 120.850 120.570 0.045 0.000 2.439 84 I HA -0.174 4.015 4.170 0.031 0.000 0.251 84 I C 2.072 178.233 176.117 0.074 0.000 1.139 84 I CA 0.714 62.052 61.300 0.063 0.000 1.438 84 I CB -0.048 37.992 38.000 0.067 0.000 1.085 84 I HN 0.020 nan 8.210 nan 0.000 0.427 85 V N -0.298 119.652 119.914 0.060 0.000 2.287 85 V HA -0.307 3.831 4.120 0.031 0.000 0.248 85 V C 2.685 178.809 176.094 0.050 0.000 1.053 85 V CA 2.133 64.468 62.300 0.058 0.000 1.027 85 V CB -1.030 30.817 31.823 0.040 0.000 0.646 85 V HN 0.575 nan 8.190 nan 0.000 0.447 86 S N -0.214 115.511 115.700 0.041 0.000 2.370 86 S HA -0.228 4.261 4.470 0.031 0.000 0.226 86 S C 2.098 176.732 174.600 0.056 0.000 1.033 86 S CA 1.810 60.031 58.200 0.034 0.000 1.011 86 S CB -0.355 62.861 63.200 0.027 0.000 0.852 86 S HN 0.632 nan 8.310 nan 0.000 0.457 87 A N 0.462 123.332 122.820 0.083 0.000 1.930 87 A HA -0.048 4.290 4.320 0.031 0.000 0.217 87 A C 2.151 179.871 177.584 0.227 0.000 1.175 87 A CA 1.383 53.502 52.037 0.136 0.000 0.627 87 A CB -0.528 18.543 19.000 0.119 0.000 0.815 87 A HN 0.712 nan 8.150 nan 0.000 0.443 88 Q N -0.961 118.938 119.800 0.166 0.000 2.269 88 Q HA -0.024 4.335 4.340 0.031 0.000 0.201 88 Q C 2.005 178.034 176.000 0.049 0.000 0.946 88 Q CA 0.830 56.736 55.803 0.171 0.000 0.877 88 Q CB -0.035 28.831 28.738 0.213 0.000 0.963 88 Q HN 0.666 nan 8.270 nan 0.000 0.472 89 K N 0.838 121.254 120.400 0.028 0.000 2.063 89 K HA -0.154 4.184 4.320 0.031 0.000 0.208 89 K C -0.900 175.648 176.600 -0.087 0.000 1.048 89 K CA 1.283 57.543 56.287 -0.045 0.000 0.928 89 K CB -0.478 32.003 32.500 -0.031 0.000 0.713 89 K HN 0.081 nan 8.250 nan 0.000 0.442 90 P HA -0.119 nan 4.420 nan 0.000 0.218 90 P C 0.778 177.921 177.300 -0.261 0.000 1.149 90 P CA 1.173 64.165 63.100 -0.180 0.000 0.817 90 P CB -0.030 31.530 31.700 -0.235 0.000 0.785 91 F N -0.893 118.898 119.950 -0.264 0.000 2.146 91 F HA -0.141 4.405 4.527 0.032 0.000 0.298 91 F C 2.347 177.913 175.800 -0.390 0.000 1.096 91 F CA 1.069 58.890 58.000 -0.300 0.000 1.275 91 F CB -1.391 37.320 39.000 -0.481 0.000 1.008 91 F HN -0.279 nan 8.300 nan 0.000 0.480 92 V N -0.083 119.611 119.914 -0.368 0.000 2.343 92 V HA -0.295 3.844 4.120 0.031 0.000 0.247 92 V C 2.570 178.590 176.094 -0.123 0.000 1.051 92 V CA 1.734 63.874 62.300 -0.266 0.000 1.036 92 V CB -1.349 30.341 31.823 -0.222 0.000 0.654 92 V HN 0.356 nan 8.190 nan 0.000 0.451 93 A N -0.187 122.551 122.820 -0.137 0.000 1.902 93 A HA -0.274 4.065 4.320 0.031 0.000 0.217 93 A C 2.359 179.859 177.584 -0.139 0.000 1.181 93 A CA 2.256 54.221 52.037 -0.120 0.000 0.623 93 A CB -0.459 18.468 19.000 -0.123 0.000 0.818 93 A HN 0.531 nan 8.150 nan 0.000 0.443 94 K N -1.414 118.860 120.400 -0.210 0.000 2.103 94 K HA -0.085 4.253 4.320 0.031 0.000 0.204 94 K C 0.415 176.808 176.600 -0.345 0.000 1.052 94 K CA 0.710 56.802 56.287 -0.325 0.000 0.945 94 K CB -0.113 32.085 32.500 -0.502 0.000 0.722 94 K HN 0.630 nan 8.250 nan 0.000 0.443 95 H N -0.777 118.271 119.070 -0.036 0.000 2.570 95 H HA 0.100 4.674 4.556 0.031 0.000 0.342 95 H C -0.519 174.811 175.328 0.004 0.000 1.245 95 H CA -0.471 55.583 56.048 0.009 0.000 1.318 95 H CB 1.271 31.076 29.762 0.072 0.000 1.694 95 H HN 0.004 nan 8.280 nan 0.000 0.592 96 N N 1.047 119.846 118.700 0.164 0.000 2.908 96 N HA 0.192 4.950 4.740 0.031 0.000 0.316 96 N C -0.889 174.667 175.510 0.077 0.000 1.619 96 N CA -0.213 52.887 53.050 0.083 0.000 1.045 96 N CB -0.489 38.031 38.487 0.055 0.000 1.357 96 N HN 0.428 nan 8.380 nan 0.000 0.501 97 I N -2.380 118.251 120.570 0.102 0.000 2.934 97 I HA 0.664 4.853 4.170 0.031 0.000 0.306 97 I C 0.073 176.257 176.117 0.111 0.000 1.110 97 I CA -1.167 60.193 61.300 0.100 0.000 1.019 97 I CB 1.884 39.947 38.000 0.105 0.000 1.227 97 I HN 0.044 nan 8.210 nan 0.000 0.434 98 S N 2.854 118.618 115.700 0.108 0.000 2.593 98 S HA 0.422 4.910 4.470 0.031 0.000 0.269 98 S C 1.201 175.891 174.600 0.150 0.000 1.334 98 S CA -0.072 58.188 58.200 0.099 0.000 1.015 98 S CB 1.500 64.753 63.200 0.087 0.000 0.912 98 S HN 1.011 nan 8.310 nan 0.000 0.541 99 A N 2.336 125.225 122.820 0.115 0.000 1.940 99 A HA 0.105 4.444 4.320 0.031 0.000 0.219 99 A C 2.191 179.902 177.584 0.213 0.000 1.176 99 A CA 1.697 53.826 52.037 0.154 0.000 0.631 99 A CB -1.769 17.277 19.000 0.077 0.000 0.814 99 A HN 1.135 nan 8.150 nan 0.000 0.446 100 G N -0.288 108.613 108.800 0.168 0.000 2.418 100 G HA2 -0.234 3.745 3.960 0.031 0.000 0.217 100 G HA3 -0.234 3.745 3.960 0.031 0.000 0.217 100 G C 1.162 176.193 174.900 0.217 0.000 1.158 100 G CA 1.217 46.421 45.100 0.172 0.000 0.771 100 G HN 0.449 nan 8.290 nan 0.000 0.545 101 D N -0.118 120.420 120.400 0.230 0.000 2.097 101 D HA -0.095 4.564 4.640 0.031 0.000 0.195 101 D C 1.958 178.482 176.300 0.372 0.000 0.989 101 D CA 0.474 54.668 54.000 0.324 0.000 0.827 101 D CB -0.402 40.559 40.800 0.267 0.000 0.966 101 D HN 0.273 nan 8.370 nan 0.000 0.456 102 F N 1.225 121.284 119.950 0.181 0.000 2.102 102 F HA -0.140 4.406 4.527 0.032 0.000 0.298 102 F C 2.208 178.096 175.800 0.148 0.000 1.105 102 F CA 1.170 59.261 58.000 0.152 0.000 1.239 102 F CB -0.230 38.835 39.000 0.109 0.000 0.991 102 F HN -0.113 nan 8.300 nan 0.000 0.474 103 I N -0.001 120.735 120.570 0.277 0.000 2.163 103 I HA -0.344 3.845 4.170 0.031 0.000 0.243 103 I C 2.373 178.536 176.117 0.076 0.000 1.085 103 I CA 1.215 62.616 61.300 0.169 0.000 1.347 103 I CB -0.595 37.529 38.000 0.207 0.000 1.044 103 I HN 0.238 nan 8.210 nan 0.000 0.408 104 Q N -0.128 119.773 119.800 0.168 0.000 2.119 104 Q HA -0.184 4.174 4.340 0.031 0.000 0.201 104 Q C 2.111 178.164 176.000 0.089 0.000 0.972 104 Q CA 1.563 57.487 55.803 0.201 0.000 0.847 104 Q CB -0.614 28.332 28.738 0.347 0.000 0.903 104 Q HN 0.452 nan 8.270 nan 0.000 0.433 105 F N 1.411 121.206 119.950 -0.259 0.000 2.102 105 F HA -0.130 4.416 4.527 0.032 0.000 0.298 105 F C 2.190 177.655 175.800 -0.558 0.000 1.105 105 F CA 1.332 58.852 58.000 -0.801 0.000 1.239 105 F CB -0.479 37.914 39.000 -1.012 0.000 0.991 105 F HN 0.048 nan 8.300 nan 0.000 0.474 106 A N 0.215 122.674 122.820 -0.601 0.000 1.908 106 A HA -0.074 4.264 4.320 0.031 0.000 0.218 106 A C 2.509 179.997 177.584 -0.161 0.000 1.181 106 A CA 1.766 53.486 52.037 -0.528 0.000 0.627 106 A CB -1.813 16.795 19.000 -0.653 0.000 0.818 106 A HN 0.515 nan 8.150 nan 0.000 0.445 107 G N -0.573 108.149 108.800 -0.130 0.000 2.421 107 G HA2 -0.006 3.973 3.960 0.031 0.000 0.216 107 G HA3 -0.006 3.973 3.960 0.031 0.000 0.216 107 G C 1.760 176.575 174.900 -0.142 0.000 1.171 107 G CA 1.520 46.581 45.100 -0.066 0.000 0.775 107 G HN 0.808 nan 8.290 nan 0.000 0.543 108 A N 0.076 122.778 122.820 -0.198 0.000 1.898 108 A HA 0.092 4.430 4.320 0.031 0.000 0.216 108 A C 2.614 180.014 177.584 -0.307 0.000 1.181 108 A CA 1.809 53.714 52.037 -0.220 0.000 0.620 108 A CB -0.685 18.196 19.000 -0.198 0.000 0.819 108 A HN 0.256 nan 8.150 nan 0.000 0.442 109 V N 0.051 119.689 119.914 -0.459 0.000 2.287 109 V HA -0.213 3.925 4.120 0.031 0.000 0.248 109 V C 2.825 178.762 176.094 -0.262 0.000 1.053 109 V CA 2.040 64.104 62.300 -0.392 0.000 1.027 109 V CB -1.508 30.003 31.823 -0.519 0.000 0.646 109 V HN 0.620 nan 8.190 nan 0.000 0.447 110 G N -0.282 108.327 108.800 -0.319 0.000 2.459 110 G HA2 -0.229 3.750 3.960 0.031 0.000 0.217 110 G HA3 -0.229 3.750 3.960 0.031 0.000 0.217 110 G C 1.688 176.313 174.900 -0.459 0.000 1.183 110 G CA 1.228 45.870 45.100 -0.763 0.000 0.776 110 G HN 0.375 nan 8.290 nan 0.000 0.552 111 V N 1.876 121.606 119.914 -0.306 0.000 2.469 111 V HA -0.206 3.933 4.120 0.031 0.000 0.251 111 V C 3.206 179.156 176.094 -0.241 0.000 1.064 111 V CA 2.313 64.457 62.300 -0.261 0.000 1.066 111 V CB -0.444 31.252 31.823 -0.212 0.000 0.667 111 V HN 0.635 nan 8.190 nan 0.000 0.461 112 S N 0.355 115.926 115.700 -0.214 0.000 2.507 112 S HA -0.140 4.349 4.470 0.031 0.000 0.235 112 S C 1.567 176.085 174.600 -0.137 0.000 0.988 112 S CA 1.217 59.322 58.200 -0.158 0.000 0.944 112 S CB -0.534 62.580 63.200 -0.143 0.000 0.762 112 S HN 0.630 nan 8.310 nan 0.000 0.526 113 N N 0.682 119.276 118.700 -0.176 0.000 2.463 113 N HA 0.125 4.883 4.740 0.031 0.000 0.181 113 N C -0.300 175.144 175.510 -0.110 0.000 1.078 113 N CA 0.257 53.219 53.050 -0.145 0.000 0.902 113 N CB -0.381 37.983 38.487 -0.205 0.000 0.970 113 N HN 0.431 nan 8.380 nan 0.000 0.451 114 c N 2.473 121.007 118.600 -0.109 0.000 2.307 114 c HA 0.386 4.974 4.570 0.031 0.000 0.340 114 c C -2.137 171.949 174.090 -0.008 0.000 1.275 114 c CA -1.726 54.573 56.329 -0.050 0.000 1.811 114 c CB 1.255 43.741 42.510 -0.041 0.000 2.372 114 c HN 0.160 nan 8.230 nan 0.000 0.531 115 P HA 0.216 nan 4.420 nan 0.000 0.264 115 P C 0.957 178.301 177.300 0.074 0.000 1.183 115 P CA 1.787 64.905 63.100 0.030 0.000 0.763 115 P CB 0.322 32.037 31.700 0.024 0.000 0.807 116 G N 1.652 110.498 108.800 0.077 0.000 2.225 116 G HA2 -0.182 3.796 3.960 0.031 0.000 0.254 116 G HA3 -0.182 3.796 3.960 0.031 0.000 0.254 116 G C 0.686 175.728 174.900 0.238 0.000 0.988 116 G CA -0.086 45.093 45.100 0.132 0.000 0.625 116 G HN 0.886 nan 8.290 nan 0.000 0.527 117 G N -0.767 108.108 108.800 0.126 0.000 2.653 117 G HA2 0.671 4.649 3.960 0.031 0.000 0.265 117 G HA3 0.671 4.649 3.960 0.031 0.000 0.265 117 G C 0.338 175.218 174.900 -0.034 0.000 1.237 117 G CA 0.830 45.900 45.100 -0.050 0.000 0.946 117 G HN 1.657 nan 8.290 nan 0.000 0.522 118 V N -2.917 116.929 119.914 -0.115 0.000 3.102 118 V HA 0.710 4.849 4.120 0.031 0.000 0.312 118 V C -0.301 175.758 176.094 -0.058 0.000 1.135 118 V CA -1.622 60.660 62.300 -0.030 0.000 1.022 118 V CB 2.018 33.869 31.823 0.047 0.000 1.056 118 V HN 0.692 nan 8.190 nan 0.000 0.436 119 R N 1.894 122.375 120.500 -0.032 0.000 2.205 119 R HA 0.538 4.896 4.340 0.031 0.000 0.342 119 R C -0.678 175.606 176.300 -0.026 0.000 1.058 119 R CA -0.357 55.718 56.100 -0.041 0.000 0.904 119 R CB 0.831 31.114 30.300 -0.028 0.000 1.089 119 R HN 0.678 nan 8.270 nan 0.000 0.471 120 I N 5.568 126.114 120.570 -0.039 0.000 2.533 120 I HA 0.060 4.248 4.170 0.031 0.000 0.284 120 I C -1.760 174.372 176.117 0.026 0.000 1.109 120 I CA -1.832 59.452 61.300 -0.027 0.000 1.412 120 I CB 0.467 38.430 38.000 -0.061 0.000 1.396 120 I HN 0.201 nan 8.210 nan 0.000 0.543 121 P HA -0.072 nan 4.420 nan 0.000 0.263 121 P C -0.953 176.402 177.300 0.091 0.000 1.175 121 P CA 0.373 63.489 63.100 0.027 0.000 0.761 121 P CB 0.210 31.969 31.700 0.098 0.000 0.794 122 F N 4.657 124.483 119.950 -0.206 0.000 2.539 122 F HA 0.589 5.135 4.527 0.031 0.000 0.318 122 F C -1.578 174.016 175.800 -0.343 0.000 1.135 122 F CA -1.007 56.925 58.000 -0.113 0.000 0.915 122 F CB 0.880 39.884 39.000 0.008 0.000 1.176 122 F HN 0.094 nan 8.300 nan 0.000 0.440 123 F N 6.448 125.784 119.950 -1.023 0.000 2.495 123 F HA 0.605 5.150 4.527 0.031 0.000 0.327 123 F C -0.848 174.308 175.800 -1.074 0.000 1.103 123 F CA -1.031 56.499 58.000 -0.784 0.000 0.949 123 F CB 1.840 40.611 39.000 -0.383 0.000 1.142 123 F HN 0.387 nan 8.300 nan 0.000 0.457 124 L N 2.156 123.110 121.223 -0.449 0.000 2.322 124 L HA 0.833 5.192 4.340 0.031 0.000 0.279 124 L C 0.375 177.190 176.870 -0.092 0.000 1.036 124 L CA 0.065 54.754 54.840 -0.252 0.000 0.807 124 L CB 1.505 43.500 42.059 -0.108 0.000 1.226 124 L HN 0.789 nan 8.230 nan 0.000 0.433 125 G N 2.802 111.576 108.800 -0.043 0.000 2.200 125 G HA2 -0.149 3.829 3.960 0.031 0.000 0.145 125 G HA3 -0.149 3.829 3.960 0.031 0.000 0.145 125 G C 0.191 175.091 174.900 -0.000 0.000 1.021 125 G CA -0.444 44.648 45.100 -0.012 0.000 0.720 125 G HN 0.596 nan 8.290 nan 0.000 0.494 126 R N 1.571 122.077 120.500 0.010 0.000 2.522 126 R HA 0.369 4.728 4.340 0.031 0.000 0.284 126 R C -1.931 174.392 176.300 0.039 0.000 1.032 126 R CA -0.802 55.312 56.100 0.024 0.000 1.049 126 R CB 0.403 30.731 30.300 0.047 0.000 0.956 126 R HN 0.187 nan 8.270 nan 0.000 0.422 127 P HA -0.007 nan 4.420 nan 0.000 0.272 127 P C -0.773 176.562 177.300 0.058 0.000 1.230 127 P CA -0.259 62.867 63.100 0.043 0.000 0.788 127 P CB 0.501 32.225 31.700 0.040 0.000 0.949 128 D N -0.290 120.142 120.400 0.054 0.000 2.449 128 D HA 0.160 4.819 4.640 0.031 0.000 0.236 128 D C 0.577 176.931 176.300 0.091 0.000 1.149 128 D CA 0.494 54.528 54.000 0.057 0.000 0.878 128 D CB 0.185 41.006 40.800 0.035 0.000 1.198 128 D HN 0.373 nan 8.370 nan 0.000 0.446 129 A N 1.383 124.274 122.820 0.118 0.000 2.483 129 A HA 0.235 4.574 4.320 0.031 0.000 0.238 129 A C 1.158 178.920 177.584 0.297 0.000 1.070 129 A CA -0.188 51.981 52.037 0.220 0.000 0.770 129 A CB 0.293 19.483 19.000 0.317 0.000 1.008 129 A HN 0.530 nan 8.150 nan 0.000 0.497 130 V N -1.515 118.561 119.914 0.271 0.000 3.477 130 V HA 0.659 4.797 4.120 0.031 0.000 0.297 130 V C 0.429 176.599 176.094 0.126 0.000 1.433 130 V CA 0.601 63.036 62.300 0.225 0.000 1.052 130 V CB -1.014 30.881 31.823 0.121 0.000 0.895 130 V HN 1.809 nan 8.190 nan 0.000 0.438 131 A N 0.150 122.986 122.820 0.027 0.000 2.589 131 A HA 0.903 5.241 4.320 0.031 0.000 0.296 131 A C -0.265 177.010 177.584 -0.516 0.000 1.062 131 A CA -0.133 51.698 52.037 -0.343 0.000 0.686 131 A CB 1.106 20.022 19.000 -0.139 0.000 1.282 131 A HN 1.360 nan 8.150 nan 0.000 0.404 132 A N 0.782 123.112 122.820 -0.817 0.000 2.386 132 A HA 0.610 4.949 4.320 0.031 0.000 0.248 132 A C 0.886 178.443 177.584 -0.045 0.000 1.082 132 A CA 0.605 52.418 52.037 -0.373 0.000 0.789 132 A CB 0.060 18.880 19.000 -0.300 0.000 1.025 132 A HN 2.039 nan 8.150 nan 0.000 0.490 133 S N 1.934 117.706 115.700 0.121 0.000 2.552 133 S HA 0.265 4.753 4.470 0.031 0.000 0.289 133 S C -2.145 172.574 174.600 0.197 0.000 1.304 133 S CA -0.905 57.403 58.200 0.179 0.000 1.063 133 S CB -0.268 63.097 63.200 0.275 0.000 0.848 133 S HN 0.508 nan 8.310 nan 0.000 0.499 134 P HA 0.099 nan 4.420 nan 0.000 0.269 134 P C -0.422 176.779 177.300 -0.166 0.000 1.217 134 P CA -0.284 62.811 63.100 -0.008 0.000 0.783 134 P CB 0.359 32.032 31.700 -0.046 0.000 0.898 135 D N 0.182 120.352 120.400 -0.383 0.000 2.368 135 D HA -0.036 4.623 4.640 0.031 0.000 0.240 135 D C 0.624 176.683 176.300 -0.402 0.000 1.169 135 D CA 0.399 53.871 54.000 -0.880 0.000 0.906 135 D CB -0.011 40.443 40.800 -0.575 0.000 1.187 135 D HN 0.566 nan 8.370 nan 0.000 0.435 136 H N 1.076 119.823 119.070 -0.538 0.000 2.839 136 H HA -0.154 4.421 4.556 0.031 0.000 0.298 136 H C -0.023 175.209 175.328 -0.160 0.000 1.224 136 H CA 0.296 56.197 56.048 -0.244 0.000 1.144 136 H CB -0.951 28.712 29.762 -0.166 0.000 1.372 136 H HN 0.386 nan 8.280 nan 0.000 0.408 137 L N 0.344 121.442 121.223 -0.208 0.000 2.766 137 L HA 0.217 4.575 4.340 0.031 0.000 0.242 137 L C 0.441 177.202 176.870 -0.183 0.000 1.136 137 L CA 0.149 54.889 54.840 -0.166 0.000 0.933 137 L CB 1.009 43.017 42.059 -0.085 0.000 1.241 137 L HN -0.034 nan 8.230 nan 0.000 0.522 138 V N 1.167 120.954 119.914 -0.212 0.000 2.394 138 V HA 0.318 4.457 4.120 0.031 0.000 0.282 138 V C -2.051 173.929 176.094 -0.188 0.000 1.031 138 V CA -1.629 60.513 62.300 -0.263 0.000 0.881 138 V CB 1.175 32.820 31.823 -0.297 0.000 0.982 138 V HN 0.001 nan 8.190 nan 0.000 0.451 139 P HA 0.202 nan 4.420 nan 0.000 0.269 139 P C -0.408 176.831 177.300 -0.102 0.000 1.209 139 P CA -0.030 63.031 63.100 -0.064 0.000 0.776 139 P CB 0.616 32.355 31.700 0.065 0.000 0.876 140 E N 3.212 123.261 120.200 -0.251 0.000 2.244 140 E HA 0.202 4.571 4.350 0.031 0.000 0.266 140 E C -1.742 174.580 176.600 -0.464 0.000 0.914 140 E CA -1.893 54.210 56.400 -0.496 0.000 0.794 140 E CB 1.323 30.321 29.700 -1.171 0.000 1.210 140 E HN 0.286 nan 8.360 nan 0.000 0.414 141 P HA -0.078 nan 4.420 nan 0.000 0.230 141 P C 0.734 178.015 177.300 -0.032 0.000 1.158 141 P CA 0.985 64.024 63.100 -0.101 0.000 0.769 141 P CB -0.115 31.608 31.700 0.039 0.000 0.807 142 F N -2.078 117.921 119.950 0.082 0.000 2.664 142 F HA 0.436 4.982 4.527 0.031 0.000 0.303 142 F C 0.009 175.845 175.800 0.060 0.000 1.092 142 F CA -1.465 56.577 58.000 0.070 0.000 1.305 142 F CB -0.910 38.131 39.000 0.069 0.000 1.054 142 F HN -0.322 nan 8.300 nan 0.000 0.565 143 D N 1.674 122.059 120.400 -0.025 0.000 2.304 143 D HA 0.144 4.803 4.640 0.031 0.000 0.247 143 D C 0.480 176.807 176.300 0.044 0.000 1.089 143 D CA 0.096 54.116 54.000 0.032 0.000 0.910 143 D CB 1.600 42.368 40.800 -0.053 0.000 1.199 143 D HN 0.270 nan 8.370 nan 0.000 0.426 144 S N 0.122 115.855 115.700 0.054 0.000 2.589 144 S HA 0.061 4.549 4.470 0.031 0.000 0.265 144 S C 1.455 176.061 174.600 0.010 0.000 1.342 144 S CA -0.824 57.396 58.200 0.033 0.000 1.005 144 S CB 0.821 64.041 63.200 0.034 0.000 0.909 144 S HN 0.221 nan 8.310 nan 0.000 0.555 145 V N 1.354 121.264 119.914 -0.007 0.000 2.332 145 V HA -0.177 3.962 4.120 0.031 0.000 0.248 145 V C 2.292 178.385 176.094 -0.001 0.000 1.055 145 V CA 2.362 64.653 62.300 -0.016 0.000 1.038 145 V CB -1.038 30.762 31.823 -0.039 0.000 0.651 145 V HN 0.858 nan 8.190 nan 0.000 0.450 146 D N -0.399 120.003 120.400 0.002 0.000 2.117 146 D HA -0.149 4.509 4.640 0.031 0.000 0.197 146 D C 2.422 178.732 176.300 0.015 0.000 0.987 146 D CA 1.778 55.783 54.000 0.009 0.000 0.829 146 D CB -0.313 40.493 40.800 0.010 0.000 0.961 146 D HN 0.446 nan 8.370 nan 0.000 0.460 147 S N -0.236 115.475 115.700 0.018 0.000 2.368 147 S HA -0.093 4.396 4.470 0.031 0.000 0.224 147 S C 2.144 176.749 174.600 0.010 0.000 1.029 147 S CA 0.608 58.819 58.200 0.018 0.000 0.988 147 S CB -0.252 62.963 63.200 0.025 0.000 0.838 147 S HN 0.178 nan 8.310 nan 0.000 0.462 148 I N 1.239 121.814 120.570 0.008 0.000 2.179 148 I HA -0.155 4.034 4.170 0.031 0.000 0.242 148 I C 2.257 178.396 176.117 0.035 0.000 1.088 148 I CA 1.116 62.425 61.300 0.015 0.000 1.357 148 I CB -0.312 37.694 38.000 0.011 0.000 1.051 148 I HN 0.320 nan 8.210 nan 0.000 0.409 149 L N 0.323 121.565 121.223 0.031 0.000 2.093 149 L HA -0.184 4.175 4.340 0.031 0.000 0.208 149 L C 2.834 179.734 176.870 0.050 0.000 1.085 149 L CA 1.221 56.086 54.840 0.042 0.000 0.755 149 L CB -0.750 41.325 42.059 0.028 0.000 0.904 149 L HN 0.250 nan 8.230 nan 0.000 0.435 150 A N 0.287 123.129 122.820 0.037 0.000 1.898 150 A HA -0.245 4.094 4.320 0.031 0.000 0.216 150 A C 2.349 179.959 177.584 0.044 0.000 1.181 150 A CA 1.780 53.838 52.037 0.035 0.000 0.620 150 A CB -0.441 18.573 19.000 0.024 0.000 0.819 150 A HN 0.281 nan 8.150 nan 0.000 0.442 151 R N -0.624 119.901 120.500 0.041 0.000 2.070 151 R HA -0.077 4.282 4.340 0.031 0.000 0.233 151 R C 2.096 178.466 176.300 0.118 0.000 1.137 151 R CA 2.142 58.271 56.100 0.049 0.000 0.945 151 R CB -0.501 29.806 30.300 0.012 0.000 0.845 151 R HN 0.414 nan 8.270 nan 0.000 0.430 152 M N -0.460 119.233 119.600 0.154 0.000 2.117 152 M HA 0.002 4.501 4.480 0.031 0.000 0.262 152 M C 2.241 178.707 176.300 0.278 0.000 1.065 152 M CA 1.903 57.367 55.300 0.273 0.000 1.114 152 M CB -1.436 31.291 32.600 0.212 0.000 1.361 152 M HN 0.442 nan 8.290 nan 0.000 0.408 153 G N -0.202 108.694 108.800 0.160 0.000 2.432 153 G HA2 -0.254 3.725 3.960 0.031 0.000 0.219 153 G HA3 -0.254 3.725 3.960 0.031 0.000 0.219 153 G C 1.218 176.162 174.900 0.073 0.000 1.135 153 G CA 1.275 46.439 45.100 0.106 0.000 0.767 153 G HN 0.482 nan 8.290 nan 0.000 0.550 154 D N 0.575 121.021 120.400 0.076 0.000 2.178 154 D HA 0.071 4.729 4.640 0.031 0.000 0.202 154 D C 2.489 178.836 176.300 0.077 0.000 0.974 154 D CA 1.215 55.244 54.000 0.048 0.000 0.841 154 D CB -0.195 40.622 40.800 0.029 0.000 0.953 154 D HN 0.242 nan 8.370 nan 0.000 0.478 155 A N -1.250 121.660 122.820 0.150 0.000 2.218 155 A HA 0.487 4.826 4.320 0.031 0.000 0.209 155 A C 1.777 179.354 177.584 -0.012 0.000 1.168 155 A CA 0.935 53.119 52.037 0.244 0.000 0.804 155 A CB -0.110 19.110 19.000 0.367 0.000 0.834 155 A HN 0.439 nan 8.150 nan 0.000 0.482 156 G N -2.201 106.533 108.800 -0.109 0.000 2.205 156 G HA2 -0.140 3.839 3.960 0.031 0.000 0.180 156 G HA3 -0.140 3.839 3.960 0.031 0.000 0.180 156 G C -0.114 174.553 174.900 -0.389 0.000 1.004 156 G CA -0.289 44.645 45.100 -0.278 0.000 0.670 156 G HN 0.293 nan 8.290 nan 0.000 0.496 157 F N 2.938 122.921 119.950 0.055 0.000 2.410 157 F HA 0.603 5.149 4.527 0.032 0.000 0.349 157 F C 1.250 177.057 175.800 0.012 0.000 1.117 157 F CA -0.242 57.776 58.000 0.031 0.000 1.104 157 F CB 1.605 40.626 39.000 0.034 0.000 1.122 157 F HN 0.203 nan 8.300 nan 0.000 0.483 158 S N 2.879 118.677 115.700 0.162 0.000 2.600 158 S HA 0.253 4.742 4.470 0.031 0.000 0.265 158 S C -1.986 172.639 174.600 0.042 0.000 1.325 158 S CA -1.050 57.195 58.200 0.075 0.000 1.002 158 S CB 1.164 64.388 63.200 0.041 0.000 0.921 158 S HN 0.368 nan 8.310 nan 0.000 0.554 159 P HA -0.108 nan 4.420 nan 0.000 0.216 159 P C 1.844 179.080 177.300 -0.107 0.000 1.150 159 P CA 1.382 64.471 63.100 -0.020 0.000 0.837 159 P CB -0.442 31.253 31.700 -0.008 0.000 0.786 160 V N -1.638 118.166 119.914 -0.182 0.000 2.407 160 V HA -0.233 3.906 4.120 0.031 0.000 0.248 160 V C 1.929 177.480 176.094 -0.904 0.000 1.055 160 V CA 1.806 63.825 62.300 -0.468 0.000 1.049 160 V CB -1.630 29.954 31.823 -0.399 0.000 0.662 160 V HN 0.079 nan 8.190 nan 0.000 0.455 161 E N 0.436 120.356 120.200 -0.466 0.000 2.204 161 E HA -0.092 4.277 4.350 0.031 0.000 0.194 161 E C 2.275 178.761 176.600 -0.190 0.000 0.989 161 E CA 1.360 57.614 56.400 -0.242 0.000 0.824 161 E CB -0.171 29.630 29.700 0.168 0.000 0.756 161 E HN 0.611 nan 8.360 nan 0.000 0.477 162 V N 0.726 120.545 119.914 -0.158 0.000 2.295 162 V HA -0.244 3.894 4.120 0.031 0.000 0.246 162 V C 2.315 178.359 176.094 -0.083 0.000 1.049 162 V CA 1.349 63.570 62.300 -0.131 0.000 1.024 162 V CB -0.404 31.394 31.823 -0.042 0.000 0.648 162 V HN 0.143 nan 8.190 nan 0.000 0.447 163 V N -0.766 119.097 119.914 -0.084 0.000 2.332 163 V HA -0.281 3.858 4.120 0.031 0.000 0.248 163 V C 2.322 178.455 176.094 0.065 0.000 1.055 163 V CA 2.068 64.375 62.300 0.011 0.000 1.038 163 V CB -0.904 30.898 31.823 -0.034 0.000 0.651 163 V HN 0.496 nan 8.190 nan 0.000 0.450 164 Y N -0.032 120.277 120.300 0.016 0.000 2.128 164 Y HA -0.160 4.408 4.550 0.030 0.000 0.284 164 Y C 2.328 178.339 175.900 0.186 0.000 1.154 164 Y CA 0.766 58.907 58.100 0.068 0.000 1.149 164 Y CB -1.187 37.309 38.460 0.059 0.000 0.976 164 Y HN 0.155 nan 8.280 nan 0.000 0.505 165 L N -0.759 120.579 121.223 0.192 0.000 2.141 165 L HA -0.193 4.166 4.340 0.031 0.000 0.209 165 L C 2.095 179.011 176.870 0.076 0.000 1.094 165 L CA 0.867 55.767 54.840 0.100 0.000 0.763 165 L CB -0.553 41.350 42.059 -0.261 0.000 0.908 165 L HN 0.219 nan 8.230 nan 0.000 0.437 166 L N -0.517 120.669 121.223 -0.062 0.000 2.551 166 L HA -0.092 4.267 4.340 0.031 0.000 0.228 166 L C 2.626 179.275 176.870 -0.368 0.000 1.153 166 L CA 0.291 54.947 54.840 -0.306 0.000 0.851 166 L CB -0.518 41.408 42.059 -0.220 0.000 0.959 166 L HN 0.222 nan 8.230 nan 0.000 0.451 167 A N 0.260 123.080 122.820 -0.000 0.000 2.032 167 A HA -0.260 4.079 4.320 0.031 0.000 0.221 167 A C 2.507 179.864 177.584 -0.379 0.000 1.165 167 A CA 1.874 53.798 52.037 -0.188 0.000 0.645 167 A CB -0.574 18.379 19.000 -0.078 0.000 0.807 167 A HN 0.567 nan 8.150 nan 0.000 0.453 168 S N -0.456 115.118 115.700 -0.210 0.000 2.402 168 S HA -0.282 4.206 4.470 0.031 0.000 0.233 168 S C 1.566 176.090 174.600 -0.127 0.000 1.030 168 S CA 1.551 59.703 58.200 -0.081 0.000 1.003 168 S CB -1.138 62.142 63.200 0.132 0.000 0.813 168 S HN 0.803 nan 8.310 nan 0.000 0.477 169 H N 0.334 119.042 119.070 -0.603 0.000 2.559 169 H HA 0.147 4.721 4.556 0.030 0.000 0.273 169 H C 2.098 177.011 175.328 -0.692 0.000 1.000 169 H CA 0.544 56.152 56.048 -0.734 0.000 1.195 169 H CB 0.012 28.922 29.762 -1.420 0.000 1.368 169 H HN 0.510 nan 8.280 nan 0.000 0.592 170 S N 0.973 116.371 115.700 -0.503 0.000 2.481 170 S HA -0.031 4.457 4.470 0.031 0.000 0.231 170 S C 1.049 175.529 174.600 -0.200 0.000 0.996 170 S CA 0.357 58.387 58.200 -0.283 0.000 0.942 170 S CB -0.060 62.914 63.200 -0.376 0.000 0.768 170 S HN 0.461 nan 8.310 nan 0.000 0.520 171 I N -0.766 119.659 120.570 -0.242 0.000 2.862 171 I HA 0.784 4.972 4.170 0.031 0.000 0.285 171 I C -0.657 174.961 176.117 -0.832 0.000 1.339 171 I CA -0.825 60.226 61.300 -0.415 0.000 1.002 171 I CB 0.944 38.839 38.000 -0.175 0.000 1.618 171 I HN 0.085 nan 8.210 nan 0.000 0.593 172 A N 2.813 125.202 122.820 -0.719 0.000 2.594 172 A HA 0.964 5.303 4.320 0.031 0.000 0.296 172 A C -1.232 175.900 177.584 -0.755 0.000 1.061 172 A CA -0.135 51.518 52.037 -0.640 0.000 0.689 172 A CB 1.692 20.473 19.000 -0.365 0.000 1.280 172 A HN 0.970 nan 8.150 nan 0.000 0.406 173 A N 0.096 122.482 122.820 -0.724 0.000 2.569 173 A HA 1.023 5.362 4.320 0.031 0.000 0.290 173 A C -0.327 176.842 177.584 -0.692 0.000 1.136 173 A CA -0.103 51.479 52.037 -0.757 0.000 0.710 173 A CB 1.287 20.098 19.000 -0.315 0.000 1.303 173 A HN 2.579 nan 8.150 nan 0.000 0.413 174 A N -0.263 122.268 122.820 -0.482 0.000 2.342 174 A HA 0.671 5.009 4.320 0.031 0.000 0.323 174 A C -0.591 176.958 177.584 -0.059 0.000 1.125 174 A CA -0.410 51.528 52.037 -0.165 0.000 0.785 174 A CB 0.878 19.906 19.000 0.047 0.000 1.221 174 A HN 0.615 nan 8.150 nan 0.000 0.463 175 D N 0.295 120.690 120.400 -0.007 0.000 2.455 175 D HA 0.082 4.741 4.640 0.031 0.000 0.228 175 D C 1.110 177.436 176.300 0.042 0.000 1.070 175 D CA 0.729 54.737 54.000 0.013 0.000 0.881 175 D CB 0.504 41.310 40.800 0.011 0.000 1.087 175 D HN 0.444 nan 8.370 nan 0.000 0.498 176 K N 0.280 120.720 120.400 0.067 0.000 2.370 176 K HA 0.187 4.526 4.320 0.031 0.000 0.194 176 K C 1.962 178.625 176.600 0.105 0.000 1.070 176 K CA 0.116 56.454 56.287 0.085 0.000 0.998 176 K CB 0.402 32.961 32.500 0.099 0.000 0.911 176 K HN -0.010 nan 8.250 nan 0.000 0.533 177 V N 1.751 121.742 119.914 0.128 0.000 2.261 177 V HA -0.173 3.966 4.120 0.031 0.000 0.246 177 V C 0.691 176.852 176.094 0.111 0.000 1.047 177 V CA 1.717 64.107 62.300 0.150 0.000 1.015 177 V CB -0.190 31.750 31.823 0.194 0.000 0.642 177 V HN 0.271 nan 8.190 nan 0.000 0.446 178 D N -0.605 119.851 120.400 0.093 0.000 2.389 178 D HA 0.237 4.896 4.640 0.031 0.000 0.256 178 D C -2.134 174.196 176.300 0.050 0.000 1.239 178 D CA -2.171 51.867 54.000 0.065 0.000 0.925 178 D CB 1.888 42.730 40.800 0.071 0.000 1.145 178 D HN 0.123 nan 8.370 nan 0.000 0.542 179 P HA -0.059 nan 4.420 nan 0.000 0.234 179 P C 1.102 178.418 177.300 0.026 0.000 1.167 179 P CA 0.449 63.569 63.100 0.034 0.000 0.763 179 P CB 0.116 31.836 31.700 0.033 0.000 0.835 180 S N 0.273 115.988 115.700 0.025 0.000 2.489 180 S HA -0.036 4.452 4.470 0.031 0.000 0.228 180 S C 1.242 175.857 174.600 0.024 0.000 0.995 180 S CA 0.244 58.457 58.200 0.022 0.000 0.934 180 S CB -1.098 62.113 63.200 0.019 0.000 0.771 180 S HN 0.338 nan 8.310 nan 0.000 0.522 181 I N -0.864 119.723 120.570 0.029 0.000 2.956 181 I HA 0.492 4.680 4.170 0.031 0.000 0.311 181 I C -3.073 173.056 176.117 0.020 0.000 1.436 181 I CA -2.539 58.778 61.300 0.027 0.000 0.872 181 I CB 1.174 39.197 38.000 0.038 0.000 2.099 181 I HN -0.148 nan 8.210 nan 0.000 0.624 182 P HA 0.183 nan 4.420 nan 0.000 0.272 182 P C 0.962 178.255 177.300 -0.011 0.000 1.223 182 P CA 0.944 64.046 63.100 0.004 0.000 0.784 182 P CB 1.161 32.865 31.700 0.008 0.000 0.923 183 G N 1.032 109.812 108.800 -0.033 0.000 2.143 183 G HA2 -0.195 3.783 3.960 0.031 0.000 0.248 183 G HA3 -0.195 3.783 3.960 0.031 0.000 0.248 183 G C 0.130 174.990 174.900 -0.065 0.000 0.991 183 G CA 0.139 45.210 45.100 -0.049 0.000 0.689 183 G HN 0.660 nan 8.290 nan 0.000 0.522 184 T N 3.532 118.046 114.554 -0.066 0.000 2.794 184 T HA 0.505 4.874 4.350 0.031 0.000 0.296 184 T C -1.615 172.996 174.700 -0.148 0.000 0.949 184 T CA -0.368 61.697 62.100 -0.058 0.000 1.101 184 T CB 2.176 71.044 68.868 -0.001 0.000 0.905 184 T HN 0.304 nan 8.240 nan 0.000 0.516 185 P HA 0.301 nan 4.420 nan 0.000 0.278 185 P C 0.113 177.347 177.300 -0.109 0.000 1.258 185 P CA -0.667 62.295 63.100 -0.231 0.000 0.811 185 P CB 0.804 32.431 31.700 -0.123 0.000 1.063 186 F N -0.162 119.755 119.950 -0.055 0.000 2.615 186 F HA 0.065 4.609 4.527 0.029 0.000 0.297 186 F C 1.291 177.159 175.800 0.113 0.000 1.124 186 F CA 0.574 58.593 58.000 0.033 0.000 1.451 186 F CB -0.530 38.461 39.000 -0.014 0.000 1.103 186 F HN 0.312 nan 8.300 nan 0.000 0.569 187 D N -2.438 118.073 120.400 0.186 0.000 2.610 187 D HA 0.155 4.814 4.640 0.031 0.000 0.271 187 D C 0.656 176.975 176.300 0.031 0.000 1.174 187 D CA -0.161 53.905 54.000 0.110 0.000 0.949 187 D CB 0.698 41.571 40.800 0.122 0.000 1.430 187 D HN -0.144 nan 8.370 nan 0.000 0.467 188 S N -1.494 114.212 115.700 0.010 0.000 2.561 188 S HA 0.042 4.531 4.470 0.031 0.000 0.225 188 S C 0.829 175.441 174.600 0.019 0.000 0.977 188 S CA 0.785 58.993 58.200 0.013 0.000 0.926 188 S CB -0.958 62.255 63.200 0.022 0.000 0.769 188 S HN 0.754 nan 8.310 nan 0.000 0.533 189 T N -1.156 113.401 114.554 0.005 0.000 3.504 189 T HA 0.433 4.802 4.350 0.031 0.000 0.286 189 T C -2.199 172.490 174.700 -0.018 0.000 1.530 189 T CA -1.427 60.676 62.100 0.006 0.000 1.652 189 T CB 1.328 70.205 68.868 0.015 0.000 0.895 189 T HN 0.026 nan 8.240 nan 0.000 0.674 190 P HA 0.088 nan 4.420 nan 0.000 0.230 190 P C 1.290 178.595 177.300 0.009 0.000 1.158 190 P CA 0.612 63.662 63.100 -0.083 0.000 0.769 190 P CB -0.216 31.444 31.700 -0.067 0.000 0.807 191 G N -0.636 108.197 108.800 0.055 0.000 3.434 191 G HA2 0.326 4.304 3.960 0.031 0.000 0.258 191 G HA3 0.326 4.304 3.960 0.031 0.000 0.258 191 G C -0.196 174.736 174.900 0.054 0.000 1.128 191 G CA 0.039 45.193 45.100 0.090 0.000 0.792 191 G HN 0.116 nan 8.290 nan 0.000 0.539 192 V N 0.619 120.555 119.914 0.037 0.000 2.577 192 V HA 0.358 4.497 4.120 0.031 0.000 0.303 192 V C -1.189 174.932 176.094 0.045 0.000 1.042 192 V CA -1.088 61.237 62.300 0.041 0.000 0.872 192 V CB 1.826 33.662 31.823 0.023 0.000 0.998 192 V HN 0.192 nan 8.190 nan 0.000 0.423 193 F N 6.726 126.620 119.950 -0.093 0.000 2.509 193 F HA 0.507 5.055 4.527 0.035 0.000 0.350 193 F C 0.192 175.929 175.800 -0.104 0.000 1.220 193 F CA -0.526 57.390 58.000 -0.141 0.000 1.151 193 F CB -0.308 38.591 39.000 -0.168 0.000 1.379 193 F HN 0.764 nan 8.300 nan 0.000 0.610 194 D N 0.552 120.732 120.400 -0.367 0.000 2.732 194 D HA 0.210 4.869 4.640 0.031 0.000 0.292 194 D C 0.319 176.462 176.300 -0.262 0.000 1.135 194 D CA -0.380 53.456 54.000 -0.273 0.000 1.071 194 D CB 0.744 41.472 40.800 -0.121 0.000 1.457 194 D HN 0.098 nan 8.370 nan 0.000 0.547 195 S N -1.236 114.380 115.700 -0.140 0.000 2.603 195 S HA -0.102 4.386 4.470 0.031 0.000 0.220 195 S C 1.157 175.749 174.600 -0.014 0.000 0.967 195 S CA 0.096 58.291 58.200 -0.008 0.000 0.920 195 S CB -0.299 62.886 63.200 -0.026 0.000 0.773 195 S HN 0.356 nan 8.310 nan 0.000 0.529 196 Q N 0.891 120.634 119.800 -0.095 0.000 2.135 196 Q HA -0.077 4.281 4.340 0.031 0.000 0.204 196 Q C 1.565 177.525 176.000 -0.066 0.000 0.981 196 Q CA 1.287 57.020 55.803 -0.116 0.000 0.856 196 Q CB -0.759 27.895 28.738 -0.141 0.000 0.902 196 Q HN 0.745 nan 8.270 nan 0.000 0.425 197 F N 0.599 120.406 119.950 -0.239 0.000 2.095 197 F HA -0.235 4.310 4.527 0.031 0.000 0.298 197 F C 1.783 177.419 175.800 -0.274 0.000 1.104 197 F CA 1.354 59.171 58.000 -0.306 0.000 1.232 197 F CB -0.521 38.163 39.000 -0.527 0.000 0.987 197 F HN -0.019 nan 8.300 nan 0.000 0.475 198 F N 0.128 119.912 119.950 -0.276 0.000 2.234 198 F HA -0.113 4.430 4.527 0.027 0.000 0.299 198 F C 2.297 178.085 175.800 -0.020 0.000 1.087 198 F CA 1.083 58.877 58.000 -0.344 0.000 1.340 198 F CB -0.589 38.157 39.000 -0.422 0.000 1.031 198 F HN -0.020 nan 8.300 nan 0.000 0.500 199 I N 0.041 120.687 120.570 0.127 0.000 2.163 199 I HA -0.230 3.959 4.170 0.031 0.000 0.240 199 I C 2.134 178.288 176.117 0.062 0.000 1.081 199 I CA 1.535 62.949 61.300 0.191 0.000 1.353 199 I CB -0.426 37.629 38.000 0.092 0.000 1.054 199 I HN 0.105 nan 8.210 nan 0.000 0.407 200 E N 0.274 120.438 120.200 -0.060 0.000 2.152 200 E HA -0.161 4.208 4.350 0.031 0.000 0.192 200 E C 2.042 178.575 176.600 -0.112 0.000 0.983 200 E CA 1.695 58.025 56.400 -0.117 0.000 0.818 200 E CB -0.103 29.523 29.700 -0.123 0.000 0.758 200 E HN 0.578 nan 8.360 nan 0.000 0.467 201 T N -1.001 113.470 114.554 -0.138 0.000 2.977 201 T HA -0.171 4.198 4.350 0.031 0.000 0.271 201 T C 1.848 176.513 174.700 -0.058 0.000 1.105 201 T CA 0.897 62.928 62.100 -0.114 0.000 1.116 201 T CB 0.012 68.764 68.868 -0.193 0.000 0.878 201 T HN -0.053 nan 8.240 nan 0.000 0.509 202 Q N 0.108 119.900 119.800 -0.014 0.000 2.432 202 Q HA 0.362 4.721 4.340 0.031 0.000 0.205 202 Q C 0.422 176.348 176.000 -0.124 0.000 0.945 202 Q CA 0.073 55.844 55.803 -0.053 0.000 0.924 202 Q CB -0.409 28.341 28.738 0.020 0.000 1.016 202 Q HN 0.609 nan 8.270 nan 0.000 0.503 203 L N 1.426 122.583 121.223 -0.110 0.000 2.452 203 L HA 0.128 4.487 4.340 0.031 0.000 0.267 203 L C 0.300 177.145 176.870 -0.042 0.000 1.188 203 L CA -0.296 54.489 54.840 -0.091 0.000 0.821 203 L CB 0.490 42.487 42.059 -0.104 0.000 1.102 203 L HN 0.006 nan 8.230 nan 0.000 0.470 204 K N 1.384 121.777 120.400 -0.013 0.000 2.489 204 K HA 0.106 4.445 4.320 0.031 0.000 0.278 204 K C 0.394 176.980 176.600 -0.022 0.000 1.000 204 K CA -0.177 56.106 56.287 -0.006 0.000 1.012 204 K CB 0.212 32.712 32.500 -0.000 0.000 0.903 204 K HN 0.767 nan 8.250 nan 0.000 0.485 205 G N 2.011 110.766 108.800 -0.074 0.000 2.432 205 G HA2 -0.021 3.958 3.960 0.031 0.000 0.239 205 G HA3 -0.021 3.958 3.960 0.031 0.000 0.239 205 G C 0.231 175.057 174.900 -0.123 0.000 1.291 205 G CA -0.343 44.664 45.100 -0.156 0.000 0.863 205 G HN 0.717 nan 8.290 nan 0.000 0.560 206 R N 0.282 120.704 120.500 -0.130 0.000 2.444 206 R HA 0.260 4.619 4.340 0.031 0.000 0.201 206 R C -0.079 176.143 176.300 -0.130 0.000 0.861 206 R CA 0.160 56.209 56.100 -0.086 0.000 1.034 206 R CB 0.259 30.558 30.300 -0.001 0.000 1.347 206 R HN 0.517 nan 8.270 nan 0.000 0.659 207 L N -3.678 117.423 121.223 -0.203 0.000 2.892 207 L HA 0.554 4.913 4.340 0.031 0.000 0.269 207 L C -1.226 175.447 176.870 -0.329 0.000 1.058 207 L CA -1.140 53.588 54.840 -0.185 0.000 0.923 207 L CB 0.581 42.618 42.059 -0.036 0.000 1.518 207 L HN -0.297 nan 8.230 nan 0.000 0.402 208 F N 1.168 121.124 119.950 0.009 0.000 2.427 208 F HA 0.649 5.196 4.527 0.033 0.000 0.346 208 F C -1.390 174.422 175.800 0.020 0.000 1.120 208 F CA -1.363 56.644 58.000 0.013 0.000 1.033 208 F CB 1.479 40.486 39.000 0.012 0.000 1.126 208 F HN 0.471 nan 8.300 nan 0.000 0.462 209 P HA 0.038 nan 4.420 nan 0.000 0.223 209 P C 0.628 177.995 177.300 0.111 0.000 1.151 209 P CA 0.946 64.117 63.100 0.119 0.000 0.787 209 P CB 0.592 32.351 31.700 0.098 0.000 0.788 210 G N -0.201 108.679 108.800 0.134 0.000 3.259 210 G HA2 0.333 4.312 3.960 0.031 0.000 0.193 210 G HA3 0.333 4.312 3.960 0.031 0.000 0.193 210 G C -0.436 174.506 174.900 0.070 0.000 1.457 210 G CA 0.285 45.435 45.100 0.084 0.000 0.771 210 G HN 0.240 nan 8.290 nan 0.000 0.765 211 T N -1.529 113.036 114.554 0.019 0.000 2.849 211 T HA 0.554 4.923 4.350 0.031 0.000 0.284 211 T C 1.085 175.666 174.700 -0.199 0.000 1.004 211 T CA 0.527 62.597 62.100 -0.050 0.000 1.021 211 T CB 1.717 70.550 68.868 -0.059 0.000 1.013 211 T HN 0.929 nan 8.240 nan 0.000 0.527 212 A N 0.530 123.161 122.820 -0.315 0.000 2.220 212 A HA 0.192 4.531 4.320 0.031 0.000 0.211 212 A C 1.396 178.514 177.584 -0.778 0.000 1.176 212 A CA 0.358 51.929 52.037 -0.777 0.000 0.834 212 A CB -0.265 18.509 19.000 -0.377 0.000 0.868 212 A HN 0.898 nan 8.150 nan 0.000 0.488 213 D N -0.346 119.817 120.400 -0.394 0.000 2.463 213 D HA 0.029 4.688 4.640 0.031 0.000 0.224 213 D C -0.717 175.476 176.300 -0.179 0.000 1.174 213 D CA -0.428 53.418 54.000 -0.257 0.000 0.829 213 D CB -0.633 40.079 40.800 -0.147 0.000 0.993 213 D HN 0.115 nan 8.370 nan 0.000 0.497 214 N N 1.610 120.196 118.700 -0.191 0.000 2.444 214 N HA 0.041 4.799 4.740 0.031 0.000 0.271 214 N C 0.044 175.555 175.510 0.001 0.000 1.069 214 N CA -0.261 52.752 53.050 -0.062 0.000 0.965 214 N CB 1.916 40.394 38.487 -0.015 0.000 1.092 214 N HN 0.209 nan 8.380 nan 0.000 0.476 215 K N 0.688 121.097 120.400 0.015 0.000 2.451 215 K HA 0.069 4.408 4.320 0.031 0.000 0.280 215 K C 0.930 177.653 176.600 0.205 0.000 1.020 215 K CA 0.691 57.002 56.287 0.040 0.000 1.008 215 K CB 0.103 32.547 32.500 -0.094 0.000 0.917 215 K HN 0.774 nan 8.250 nan 0.000 0.478 216 G N 2.590 111.556 108.800 0.277 0.000 2.159 216 G HA2 -0.295 3.683 3.960 0.031 0.000 0.256 216 G HA3 -0.295 3.683 3.960 0.031 0.000 0.256 216 G C -0.147 174.886 174.900 0.220 0.000 0.977 216 G CA 0.517 45.822 45.100 0.341 0.000 0.652 216 G HN 0.670 nan 8.290 nan 0.000 0.531 217 E N 0.288 120.606 120.200 0.197 0.000 2.171 217 E HA 0.719 5.088 4.350 0.031 0.000 0.271 217 E C 0.328 177.079 176.600 0.253 0.000 0.916 217 E CA -0.170 56.356 56.400 0.210 0.000 0.774 217 E CB 1.284 31.115 29.700 0.218 0.000 1.128 217 E HN 0.646 nan 8.360 nan 0.000 0.403 218 A N 3.839 126.755 122.820 0.159 0.000 2.269 218 A HA 0.349 4.688 4.320 0.031 0.000 0.327 218 A C -0.258 177.241 177.584 -0.142 0.000 1.112 218 A CA -0.616 51.422 52.037 0.002 0.000 0.865 218 A CB 0.933 19.776 19.000 -0.262 0.000 1.227 218 A HN 0.740 nan 8.150 nan 0.000 0.498 219 Q N 0.610 120.103 119.800 -0.512 0.000 2.315 219 Q HA 0.220 4.578 4.340 0.031 0.000 0.289 219 Q C 0.242 176.004 176.000 -0.397 0.000 1.044 219 Q CA 0.293 55.630 55.803 -0.776 0.000 0.920 219 Q CB 0.652 28.966 28.738 -0.707 0.000 1.214 219 Q HN 0.691 nan 8.270 nan 0.000 0.392 220 S N 2.395 117.923 115.700 -0.286 0.000 2.616 220 S HA 0.349 4.838 4.470 0.031 0.000 0.277 220 S C -1.828 172.707 174.600 -0.107 0.000 1.234 220 S CA -1.717 56.405 58.200 -0.131 0.000 1.028 220 S CB 0.869 64.044 63.200 -0.042 0.000 0.988 220 S HN 0.448 nan 8.310 nan 0.000 0.522 221 P HA 0.247 nan 4.420 nan 0.000 0.245 221 P C -0.489 176.832 177.300 0.036 0.000 1.206 221 P CA 0.341 63.430 63.100 -0.018 0.000 0.781 221 P CB 0.016 31.665 31.700 -0.084 0.000 0.994 222 L N -0.749 120.477 121.223 0.005 0.000 2.472 222 L HA 0.316 4.675 4.340 0.031 0.000 0.260 222 L C 1.490 178.382 176.870 0.038 0.000 0.963 222 L CA -0.748 54.114 54.840 0.038 0.000 0.829 222 L CB 2.181 44.232 42.059 -0.014 0.000 1.348 222 L HN -0.370 nan 8.230 nan 0.000 0.408 223 Q N 2.067 121.899 119.800 0.054 0.000 2.112 223 Q HA -0.127 4.232 4.340 0.031 0.000 0.206 223 Q C 1.453 177.479 176.000 0.043 0.000 0.987 223 Q CA 2.331 58.164 55.803 0.049 0.000 0.858 223 Q CB -0.084 28.684 28.738 0.050 0.000 0.905 223 Q HN 0.873 nan 8.270 nan 0.000 0.420 224 G N -0.285 108.538 108.800 0.037 0.000 3.383 224 G HA2 0.142 4.120 3.960 0.031 0.000 0.251 224 G HA3 0.142 4.120 3.960 0.031 0.000 0.251 224 G C -0.539 174.378 174.900 0.028 0.000 1.203 224 G CA -0.088 45.030 45.100 0.030 0.000 0.852 224 G HN 0.337 nan 8.290 nan 0.000 0.531 225 E N -0.174 120.048 120.200 0.037 0.000 2.340 225 E HA 0.594 4.962 4.350 0.031 0.000 0.273 225 E C -1.541 175.109 176.600 0.085 0.000 0.891 225 E CA -0.915 55.517 56.400 0.053 0.000 0.757 225 E CB 2.290 32.013 29.700 0.039 0.000 1.231 225 E HN 0.037 nan 8.360 nan 0.000 0.439 226 I N 2.675 123.332 120.570 0.145 0.000 2.562 226 I HA 0.508 4.697 4.170 0.031 0.000 0.301 226 I C -0.958 175.310 176.117 0.252 0.000 1.003 226 I CA -0.886 60.531 61.300 0.195 0.000 1.127 226 I CB 1.272 39.402 38.000 0.216 0.000 1.304 226 I HN 0.527 nan 8.210 nan 0.000 0.446 227 R N 7.363 127.958 120.500 0.159 0.000 2.480 227 R HA 0.541 4.900 4.340 0.031 0.000 0.306 227 R C -1.645 174.696 176.300 0.068 0.000 0.958 227 R CA -0.703 55.449 56.100 0.087 0.000 0.861 227 R CB 1.362 31.658 30.300 -0.008 0.000 1.171 227 R HN 0.644 nan 8.270 nan 0.000 0.445 228 L N 3.836 125.052 121.223 -0.011 0.000 2.397 228 L HA 0.117 4.476 4.340 0.031 0.000 0.271 228 L C 1.440 178.347 176.870 0.062 0.000 1.148 228 L CA -0.252 54.594 54.840 0.010 0.000 0.825 228 L CB 1.331 43.329 42.059 -0.101 0.000 1.117 228 L HN 0.718 nan 8.230 nan 0.000 0.456 229 Q N 1.759 121.621 119.800 0.103 0.000 2.170 229 Q HA -0.180 4.178 4.340 0.031 0.000 0.203 229 Q C 2.031 178.089 176.000 0.098 0.000 0.976 229 Q CA 2.157 58.041 55.803 0.135 0.000 0.858 229 Q CB -0.000 28.833 28.738 0.159 0.000 0.907 229 Q HN 0.843 nan 8.270 nan 0.000 0.433 230 S N -0.141 115.594 115.700 0.058 0.000 2.356 230 S HA -0.168 4.321 4.470 0.031 0.000 0.223 230 S C 1.491 176.082 174.600 -0.016 0.000 1.032 230 S CA 1.322 59.533 58.200 0.018 0.000 1.005 230 S CB -0.550 62.661 63.200 0.017 0.000 0.867 230 S HN 0.397 nan 8.310 nan 0.000 0.449 231 D N 0.671 121.088 120.400 0.029 0.000 2.117 231 D HA -0.097 4.561 4.640 0.031 0.000 0.198 231 D C 1.808 177.985 176.300 -0.205 0.000 0.982 231 D CA 1.251 55.255 54.000 0.008 0.000 0.828 231 D CB -0.770 40.176 40.800 0.243 0.000 0.967 231 D HN 0.656 nan 8.370 nan 0.000 0.464 232 H N 0.769 119.730 119.070 -0.181 0.000 2.289 232 H HA -0.117 4.457 4.556 0.030 0.000 0.296 232 H C 2.202 177.375 175.328 -0.258 0.000 1.091 232 H CA 1.186 57.112 56.048 -0.204 0.000 1.274 232 H CB -0.062 29.636 29.762 -0.107 0.000 1.364 232 H HN 0.100 nan 8.280 nan 0.000 0.490 233 L N 0.283 121.338 121.223 -0.280 0.000 2.072 233 L HA -0.161 4.198 4.340 0.031 0.000 0.205 233 L C 2.916 179.570 176.870 -0.360 0.000 1.079 233 L CA 0.513 55.159 54.840 -0.324 0.000 0.752 233 L CB -0.322 41.641 42.059 -0.160 0.000 0.906 233 L HN 0.259 nan 8.230 nan 0.000 0.436 234 L N -0.025 120.963 121.223 -0.393 0.000 2.079 234 L HA -0.194 4.165 4.340 0.031 0.000 0.210 234 L C 2.760 179.158 176.870 -0.787 0.000 1.081 234 L CA 1.108 55.673 54.840 -0.458 0.000 0.752 234 L CB -0.642 41.206 42.059 -0.351 0.000 0.896 234 L HN 0.252 nan 8.230 nan 0.000 0.433 235 A N -0.312 121.762 122.820 -1.243 0.000 2.121 235 A HA -0.115 4.223 4.320 0.031 0.000 0.218 235 A C 2.238 179.472 177.584 -0.583 0.000 1.154 235 A CA 1.214 52.416 52.037 -1.393 0.000 0.679 235 A CB -0.271 17.968 19.000 -1.267 0.000 0.795 235 A HN 0.397 nan 8.150 nan 0.000 0.458 236 R N -1.112 119.117 120.500 -0.452 0.000 2.419 236 R HA 0.121 4.480 4.340 0.031 0.000 0.235 236 R C -0.210 175.970 176.300 -0.201 0.000 0.899 236 R CA -0.163 55.763 56.100 -0.290 0.000 1.048 236 R CB 0.438 30.538 30.300 -0.334 0.000 1.182 236 R HN 0.392 nan 8.270 nan 0.000 0.544 237 D N 1.332 121.613 120.400 -0.199 0.000 2.350 237 D HA 0.058 4.717 4.640 0.031 0.000 0.249 237 D C -1.763 174.490 176.300 -0.079 0.000 1.119 237 D CA -1.971 51.954 54.000 -0.126 0.000 0.886 237 D CB 1.786 42.516 40.800 -0.116 0.000 1.195 237 D HN -0.159 nan 8.370 nan 0.000 0.437 238 P HA -0.141 nan 4.420 nan 0.000 0.218 238 P C 1.065 178.353 177.300 -0.019 0.000 1.146 238 P CA 1.101 64.182 63.100 -0.031 0.000 0.813 238 P CB 0.261 31.946 31.700 -0.026 0.000 0.778 239 Q N -1.403 118.384 119.800 -0.022 0.000 2.230 239 Q HA -0.052 4.307 4.340 0.031 0.000 0.202 239 Q C 1.323 177.323 176.000 0.001 0.000 0.963 239 Q CA 1.876 57.673 55.803 -0.010 0.000 0.866 239 Q CB -0.156 28.576 28.738 -0.010 0.000 0.931 239 Q HN 0.403 nan 8.270 nan 0.000 0.452 240 T N -4.966 109.589 114.554 0.002 0.000 2.993 240 T HA 0.347 4.715 4.350 0.031 0.000 0.260 240 T C 1.731 176.485 174.700 0.091 0.000 0.939 240 T CA 0.310 62.440 62.100 0.049 0.000 0.886 240 T CB 0.193 69.102 68.868 0.069 0.000 1.209 240 T HN 0.118 nan 8.240 nan 0.000 0.518 241 A N 1.087 123.922 122.820 0.025 0.000 1.940 241 A HA -0.038 4.300 4.320 0.031 0.000 0.219 241 A C 2.476 180.128 177.584 0.112 0.000 1.176 241 A CA 1.613 53.672 52.037 0.037 0.000 0.631 241 A CB -1.436 17.546 19.000 -0.030 0.000 0.814 241 A HN 0.666 nan 8.150 nan 0.000 0.446 242 c N -1.409 117.234 118.600 0.072 0.000 2.440 242 c HA -0.008 4.581 4.570 0.031 0.000 0.278 242 c C 2.687 176.817 174.090 0.068 0.000 1.295 242 c CA 1.275 57.642 56.329 0.064 0.000 1.738 242 c CB -0.908 41.624 42.510 0.035 0.000 1.987 242 c HN 0.754 nan 8.230 nan 0.000 0.492 243 E N -0.043 120.202 120.200 0.074 0.000 2.106 243 E HA -0.151 4.217 4.350 0.031 0.000 0.192 243 E C 2.007 178.632 176.600 0.042 0.000 0.984 243 E CA 0.976 57.405 56.400 0.049 0.000 0.806 243 E CB -0.343 29.366 29.700 0.015 0.000 0.750 243 E HN 0.717 nan 8.360 nan 0.000 0.458 244 W N 1.421 122.679 121.300 -0.069 0.000 2.317 244 W HA -0.265 4.412 4.660 0.028 0.000 0.318 244 W C 2.115 178.571 176.519 -0.104 0.000 1.227 244 W CA 2.156 59.466 57.345 -0.057 0.000 1.269 244 W CB -0.597 28.897 29.460 0.056 0.000 1.155 244 W HN 0.253 nan 8.180 nan 0.000 0.484 245 Q N 0.329 120.274 119.800 0.242 0.000 2.170 245 Q HA -0.200 4.158 4.340 0.031 0.000 0.203 245 Q C 2.359 178.305 176.000 -0.090 0.000 0.976 245 Q CA 2.353 58.219 55.803 0.106 0.000 0.858 245 Q CB -0.320 28.497 28.738 0.131 0.000 0.907 245 Q HN 0.238 nan 8.270 nan 0.000 0.433 246 S N -0.487 115.159 115.700 -0.090 0.000 2.469 246 S HA -0.115 4.374 4.470 0.031 0.000 0.238 246 S C 1.718 176.185 174.600 -0.223 0.000 0.998 246 S CA 0.837 58.959 58.200 -0.130 0.000 0.957 246 S CB -0.097 63.061 63.200 -0.070 0.000 0.764 246 S HN 0.336 nan 8.310 nan 0.000 0.514 247 M N 1.370 120.743 119.600 -0.379 0.000 2.447 247 M HA 0.280 4.778 4.480 0.031 0.000 0.264 247 M C 0.595 176.688 176.300 -0.346 0.000 1.095 247 M CA 0.075 55.053 55.300 -0.537 0.000 1.125 247 M CB -1.237 30.559 32.600 -1.339 0.000 1.389 247 M HN 0.094 nan 8.290 nan 0.000 0.459 248 V N 3.445 123.201 119.914 -0.263 0.000 2.540 248 V HA -0.048 4.091 4.120 0.031 0.000 0.297 248 V C 1.096 177.074 176.094 -0.193 0.000 1.024 248 V CA 0.311 62.499 62.300 -0.185 0.000 1.105 248 V CB -0.396 31.255 31.823 -0.287 0.000 0.938 248 V HN 0.721 nan 8.190 nan 0.000 0.482 249 N N 3.466 122.082 118.700 -0.140 0.000 2.721 249 N HA -0.220 4.539 4.740 0.031 0.000 0.249 249 N C -0.025 175.416 175.510 -0.117 0.000 1.072 249 N CA 1.098 54.078 53.050 -0.117 0.000 0.710 249 N CB -0.978 37.436 38.487 -0.121 0.000 0.993 249 N HN 0.787 nan 8.380 nan 0.000 0.547 250 N N 0.247 118.868 118.700 -0.131 0.000 2.703 250 N HA 0.207 4.965 4.740 0.031 0.000 0.283 250 N C 0.669 176.106 175.510 -0.123 0.000 1.851 250 N CA -0.263 52.711 53.050 -0.126 0.000 0.826 250 N CB 0.554 38.951 38.487 -0.150 0.000 1.239 250 N HN 0.311 nan 8.380 nan 0.000 0.495 251 Q N 0.858 120.600 119.800 -0.096 0.000 2.135 251 Q HA 0.103 4.462 4.340 0.031 0.000 0.204 251 Q C -1.111 174.855 176.000 -0.057 0.000 0.981 251 Q CA 1.928 57.681 55.803 -0.084 0.000 0.856 251 Q CB -0.479 28.223 28.738 -0.060 0.000 0.902 251 Q HN 0.344 nan 8.270 nan 0.000 0.425 252 P HA -0.164 nan 4.420 nan 0.000 0.216 252 P C 0.606 177.871 177.300 -0.059 0.000 1.150 252 P CA 1.533 64.610 63.100 -0.039 0.000 0.837 252 P CB -0.071 31.605 31.700 -0.041 0.000 0.786 253 K N -0.117 120.225 120.400 -0.095 0.000 2.025 253 K HA -0.086 4.253 4.320 0.031 0.000 0.207 253 K C 2.051 178.558 176.600 -0.155 0.000 1.049 253 K CA 1.139 57.340 56.287 -0.143 0.000 0.933 253 K CB -0.563 31.837 32.500 -0.166 0.000 0.714 253 K HN 0.008 nan 8.250 nan 0.000 0.438 254 I N 1.334 121.823 120.570 -0.134 0.000 2.151 254 I HA -0.369 3.820 4.170 0.031 0.000 0.243 254 I C 2.573 178.742 176.117 0.086 0.000 1.080 254 I CA 1.582 62.830 61.300 -0.087 0.000 1.339 254 I CB -0.360 37.534 38.000 -0.177 0.000 1.039 254 I HN 0.361 nan 8.210 nan 0.000 0.409 255 Q N 0.380 120.239 119.800 0.098 0.000 2.020 255 Q HA -0.213 4.146 4.340 0.031 0.000 0.202 255 Q C 2.121 178.197 176.000 0.128 0.000 0.982 255 Q CA 1.704 57.621 55.803 0.190 0.000 0.838 255 Q CB -0.214 28.595 28.738 0.117 0.000 0.899 255 Q HN 0.486 nan 8.270 nan 0.000 0.423 256 N N 0.113 118.828 118.700 0.025 0.000 2.084 256 N HA -0.117 4.642 4.740 0.031 0.000 0.190 256 N C 1.658 177.139 175.510 -0.049 0.000 1.030 256 N CA 1.076 54.116 53.050 -0.017 0.000 0.849 256 N CB -0.136 38.317 38.487 -0.056 0.000 1.012 256 N HN 0.118 nan 8.380 nan 0.000 0.423 257 R N -0.085 120.327 120.500 -0.147 0.000 2.090 257 R HA 0.020 4.379 4.340 0.031 0.000 0.228 257 R C 2.039 178.322 176.300 -0.027 0.000 1.110 257 R CA 0.366 56.288 56.100 -0.296 0.000 0.973 257 R CB -1.086 28.632 30.300 -0.970 0.000 0.869 257 R HN 0.281 nan 8.270 nan 0.000 0.440 258 F N 1.631 121.564 119.950 -0.028 0.000 2.134 258 F HA -0.131 4.417 4.527 0.034 0.000 0.299 258 F C 2.247 178.071 175.800 0.040 0.000 1.097 258 F CA 1.299 59.349 58.000 0.083 0.000 1.264 258 F CB -0.356 38.795 39.000 0.252 0.000 1.001 258 F HN 0.035 nan 8.300 nan 0.000 0.479 259 A N 0.305 123.163 122.820 0.063 0.000 1.877 259 A HA -0.090 4.249 4.320 0.031 0.000 0.216 259 A C 2.415 179.959 177.584 -0.066 0.000 1.186 259 A CA 1.984 53.995 52.037 -0.043 0.000 0.620 259 A CB -1.584 17.431 19.000 0.025 0.000 0.822 259 A HN 0.482 nan 8.150 nan 0.000 0.443 260 A N -1.116 121.690 122.820 -0.023 0.000 1.873 260 A HA -0.055 4.283 4.320 0.031 0.000 0.215 260 A C 2.304 179.899 177.584 0.019 0.000 1.186 260 A CA 2.259 54.299 52.037 0.005 0.000 0.616 260 A CB -1.184 17.823 19.000 0.012 0.000 0.823 260 A HN 0.443 nan 8.150 nan 0.000 0.442 261 T N -0.149 114.414 114.554 0.016 0.000 2.857 261 T HA -0.058 4.310 4.350 0.031 0.000 0.266 261 T C 1.936 176.623 174.700 -0.021 0.000 1.048 261 T CA 1.307 63.455 62.100 0.080 0.000 1.139 261 T CB -0.202 68.763 68.868 0.162 0.000 0.874 261 T HN 0.225 nan 8.240 nan 0.000 0.455 262 M N 1.434 120.889 119.600 -0.242 0.000 2.159 262 M HA -0.023 4.475 4.480 0.031 0.000 0.263 262 M C 2.654 178.907 176.300 -0.078 0.000 1.063 262 M CA 1.054 56.179 55.300 -0.292 0.000 1.110 262 M CB -1.352 30.880 32.600 -0.613 0.000 1.374 262 M HN 0.258 nan 8.290 nan 0.000 0.411 263 S N 0.200 115.881 115.700 -0.032 0.000 2.368 263 S HA -0.186 4.303 4.470 0.031 0.000 0.225 263 S C 2.000 176.634 174.600 0.057 0.000 1.030 263 S CA 1.641 59.874 58.200 0.054 0.000 0.999 263 S CB -0.106 63.147 63.200 0.089 0.000 0.844 263 S HN 0.470 nan 8.310 nan 0.000 0.459 264 K N 0.300 120.743 120.400 0.071 0.000 2.026 264 K HA -0.110 4.228 4.320 0.031 0.000 0.208 264 K C 2.379 179.049 176.600 0.117 0.000 1.048 264 K CA 1.677 58.007 56.287 0.071 0.000 0.929 264 K CB -0.335 32.243 32.500 0.131 0.000 0.713 264 K HN 0.475 nan 8.250 nan 0.000 0.439 265 M N 0.287 120.043 119.600 0.259 0.000 2.117 265 M HA -0.126 4.373 4.480 0.031 0.000 0.262 265 M C 2.001 178.386 176.300 0.141 0.000 1.065 265 M CA 1.824 57.321 55.300 0.327 0.000 1.114 265 M CB -0.164 32.582 32.600 0.243 0.000 1.361 265 M HN 0.281 nan 8.290 nan 0.000 0.408 266 A N 0.088 122.965 122.820 0.095 0.000 2.125 266 A HA -0.087 4.252 4.320 0.031 0.000 0.219 266 A C 1.756 179.361 177.584 0.035 0.000 1.156 266 A CA 1.161 53.251 52.037 0.087 0.000 0.671 266 A CB -0.685 18.386 19.000 0.118 0.000 0.794 266 A HN 0.619 nan 8.150 nan 0.000 0.459 267 L N -0.447 120.764 121.223 -0.020 0.000 2.728 267 L HA 0.263 4.621 4.340 0.031 0.000 0.238 267 L C -0.095 176.668 176.870 -0.178 0.000 1.143 267 L CA -0.450 54.328 54.840 -0.104 0.000 0.937 267 L CB 0.059 42.025 42.059 -0.156 0.000 1.225 267 L HN 0.228 nan 8.230 nan 0.000 0.507 268 L N 1.045 122.144 121.223 -0.206 0.000 2.559 268 L HA 0.035 4.394 4.340 0.031 0.000 0.274 268 L C 1.412 178.010 176.870 -0.453 0.000 1.205 268 L CA 1.003 55.556 54.840 -0.478 0.000 0.907 268 L CB 0.147 41.918 42.059 -0.481 0.000 1.153 268 L HN 0.447 nan 8.230 nan 0.000 0.490 269 G N 1.865 110.321 108.800 -0.574 0.000 2.179 269 G HA2 -0.193 3.786 3.960 0.031 0.000 0.260 269 G HA3 -0.193 3.786 3.960 0.031 0.000 0.260 269 G C 0.149 175.009 174.900 -0.066 0.000 0.977 269 G CA -0.240 44.765 45.100 -0.157 0.000 0.641 269 G HN 0.533 nan 8.290 nan 0.000 0.533 270 Q N -0.267 119.458 119.800 -0.125 0.000 2.496 270 Q HA 0.632 4.991 4.340 0.031 0.000 0.286 270 Q C -1.540 174.386 176.000 -0.123 0.000 1.103 270 Q CA -0.731 55.013 55.803 -0.097 0.000 0.813 270 Q CB 1.914 30.590 28.738 -0.104 0.000 1.444 270 Q HN 0.218 nan 8.270 nan 0.000 0.443 271 D N 0.794 121.120 120.400 -0.122 0.000 2.469 271 D HA 0.105 4.764 4.640 0.031 0.000 0.251 271 D C 0.504 176.682 176.300 -0.203 0.000 1.173 271 D CA -0.268 53.647 54.000 -0.141 0.000 0.882 271 D CB 0.985 41.731 40.800 -0.090 0.000 1.129 271 D HN 0.538 nan 8.370 nan 0.000 0.549 272 K N 1.983 122.194 120.400 -0.316 0.000 2.211 272 K HA -0.158 4.180 4.320 0.031 0.000 0.204 272 K C 1.140 177.544 176.600 -0.327 0.000 1.047 272 K CA 1.790 57.757 56.287 -0.535 0.000 0.935 272 K CB -0.134 31.862 32.500 -0.840 0.000 0.728 272 K HN 0.409 nan 8.250 nan 0.000 0.452 273 T N -1.245 113.192 114.554 -0.195 0.000 3.035 273 T HA 0.048 4.417 4.350 0.031 0.000 0.268 273 T C 1.264 175.924 174.700 -0.068 0.000 1.109 273 T CA 0.421 62.459 62.100 -0.104 0.000 1.119 273 T CB 0.078 68.901 68.868 -0.075 0.000 0.900 273 T HN 0.160 nan 8.240 nan 0.000 0.503 274 K N 0.710 121.062 120.400 -0.079 0.000 2.372 274 K HA 0.412 4.751 4.320 0.031 0.000 0.200 274 K C 0.358 176.935 176.600 -0.038 0.000 1.022 274 K CA -0.044 56.215 56.287 -0.047 0.000 1.125 274 K CB 0.431 32.905 32.500 -0.043 0.000 0.855 274 K HN 0.437 nan 8.250 nan 0.000 0.524 275 L N 0.383 121.579 121.223 -0.044 0.000 2.298 275 L HA 0.552 4.910 4.340 0.031 0.000 0.268 275 L C 0.008 176.930 176.870 0.087 0.000 1.010 275 L CA -1.270 53.571 54.840 0.002 0.000 0.812 275 L CB 1.230 43.277 42.059 -0.020 0.000 1.331 275 L HN -0.183 nan 8.230 nan 0.000 0.450 276 I N 0.308 120.931 120.570 0.088 0.000 2.404 276 I HA 0.179 4.368 4.170 0.031 0.000 0.293 276 I C -0.546 175.588 176.117 0.028 0.000 0.992 276 I CA -0.483 60.858 61.300 0.068 0.000 1.149 276 I CB 1.715 39.715 38.000 0.000 0.000 1.315 276 I HN 0.463 nan 8.210 nan 0.000 0.446 277 D N 5.424 125.809 120.400 -0.024 0.000 2.371 277 D HA 0.121 4.779 4.640 0.031 0.000 0.256 277 D C -0.320 175.806 176.300 -0.290 0.000 1.193 277 D CA 0.039 53.782 54.000 -0.428 0.000 0.881 277 D CB 0.882 41.499 40.800 -0.305 0.000 1.143 277 D HN 0.529 nan 8.370 nan 0.000 0.473 278 c N 2.871 121.280 118.600 -0.318 0.000 2.969 278 c HA 0.161 4.750 4.570 0.031 0.000 0.260 278 c C 2.065 176.156 174.090 0.002 0.000 1.618 278 c CA -0.456 55.822 56.329 -0.084 0.000 1.774 278 c CB -1.044 41.490 42.510 0.039 0.000 3.063 278 c HN 0.586 nan 8.230 nan 0.000 0.506 279 S N 2.338 117.963 115.700 -0.125 0.000 2.400 279 S HA -0.195 4.293 4.470 0.031 0.000 0.232 279 S C 1.656 176.254 174.600 -0.004 0.000 1.025 279 S CA 2.213 60.379 58.200 -0.056 0.000 0.993 279 S CB -0.229 62.888 63.200 -0.139 0.000 0.808 279 S HN 0.910 nan 8.310 nan 0.000 0.478 280 D N 0.904 121.300 120.400 -0.007 0.000 2.363 280 D HA -0.002 4.657 4.640 0.031 0.000 0.226 280 D C 1.339 177.678 176.300 0.065 0.000 1.020 280 D CA 0.191 54.207 54.000 0.027 0.000 0.892 280 D CB -0.384 40.436 40.800 0.034 0.000 0.900 280 D HN 0.277 nan 8.370 nan 0.000 0.531 281 V N 0.541 120.474 119.914 0.033 0.000 2.871 281 V HA -0.025 4.113 4.120 0.031 0.000 0.256 281 V C 1.203 177.332 176.094 0.058 0.000 1.082 281 V CA 0.306 62.608 62.300 0.004 0.000 1.105 281 V CB -0.390 31.308 31.823 -0.208 0.000 0.713 281 V HN 0.229 nan 8.190 nan 0.000 0.473 282 I N 1.661 122.241 120.570 0.017 0.000 2.648 282 I HA 0.171 4.359 4.170 0.031 0.000 0.284 282 I C -2.001 174.098 176.117 -0.029 0.000 1.153 282 I CA -2.280 58.980 61.300 -0.068 0.000 1.426 282 I CB -0.093 37.852 38.000 -0.092 0.000 1.381 282 I HN 0.099 nan 8.210 nan 0.000 0.571 283 P HA 0.073 nan 4.420 nan 0.000 0.271 283 P C -0.387 176.897 177.300 -0.027 0.000 1.233 283 P CA -0.111 62.978 63.100 -0.019 0.000 0.789 283 P CB 0.330 32.009 31.700 -0.034 0.000 0.951 284 T N 3.370 117.917 114.554 -0.011 0.000 2.779 284 T HA 0.287 4.655 4.350 0.031 0.000 0.296 284 T C -2.082 172.605 174.700 -0.022 0.000 0.938 284 T CA -0.811 61.281 62.100 -0.013 0.000 1.119 284 T CB -0.312 68.555 68.868 -0.002 0.000 0.891 284 T HN 0.289 nan 8.240 nan 0.000 0.526 285 P HA 0.318 nan 4.420 nan 0.000 0.274 285 P C -2.397 174.895 177.300 -0.014 0.000 1.231 285 P CA -1.442 61.639 63.100 -0.033 0.000 0.790 285 P CB -0.274 31.404 31.700 -0.037 0.000 0.951 286 P HA 0.231 nan 4.420 nan 0.000 0.272 286 P C -0.749 176.557 177.300 0.009 0.000 1.230 286 P CA -0.179 62.920 63.100 -0.002 0.000 0.788 286 P CB 0.369 32.067 31.700 -0.003 0.000 0.949 287 A N 1.949 124.776 122.820 0.012 0.000 2.264 287 A HA 0.499 4.838 4.320 0.031 0.000 0.304 287 A C 0.027 177.623 177.584 0.020 0.000 1.100 287 A CA -0.775 51.273 52.037 0.018 0.000 0.839 287 A CB 0.030 19.038 19.000 0.014 0.000 1.121 287 A HN 0.519 nan 8.150 nan 0.000 0.496 288 L N 0.801 122.038 121.223 0.023 0.000 2.467 288 L HA 0.222 4.580 4.340 0.031 0.000 0.270 288 L C 1.428 178.307 176.870 0.016 0.000 1.205 288 L CA 0.146 54.998 54.840 0.021 0.000 0.828 288 L CB 0.984 43.053 42.059 0.017 0.000 1.101 288 L HN 0.746 nan 8.230 nan 0.000 0.479 289 V N -0.863 119.061 119.914 0.017 0.000 3.473 289 V HA 0.380 4.518 4.120 0.031 0.000 0.253 289 V C 0.680 176.785 176.094 0.018 0.000 1.340 289 V CA 0.532 62.840 62.300 0.014 0.000 1.103 289 V CB 0.608 32.437 31.823 0.010 0.000 0.881 289 V HN 0.689 nan 8.190 nan 0.000 0.451 290 G N 0.853 109.670 108.800 0.028 0.000 2.400 290 G HA2 0.672 4.651 3.960 0.031 0.000 0.301 290 G HA3 0.672 4.651 3.960 0.031 0.000 0.301 290 G C -0.066 174.873 174.900 0.065 0.000 1.154 290 G CA 0.023 45.148 45.100 0.040 0.000 0.852 290 G HN 0.932 nan 8.290 nan 0.000 0.511 291 A N 0.792 123.657 122.820 0.075 0.000 2.351 291 A HA 0.724 5.062 4.320 0.031 0.000 0.257 291 A C 0.992 178.683 177.584 0.178 0.000 1.087 291 A CA 0.245 52.334 52.037 0.087 0.000 0.798 291 A CB 0.317 19.355 19.000 0.063 0.000 1.033 291 A HN 1.824 nan 8.150 nan 0.000 0.488 292 A N 1.795 124.664 122.820 0.082 0.000 2.483 292 A HA 0.565 4.904 4.320 0.031 0.000 0.238 292 A C 0.286 177.920 177.584 0.083 0.000 1.070 292 A CA 0.389 52.429 52.037 0.005 0.000 0.770 292 A CB -0.211 18.754 19.000 -0.057 0.000 1.008 292 A HN 1.398 nan 8.150 nan 0.000 0.497 293 H N -0.043 119.040 119.070 0.021 0.000 3.064 293 H HA 0.454 5.023 4.556 0.021 0.000 0.352 293 H C -1.491 173.866 175.328 0.048 0.000 1.260 293 H CA -1.024 55.046 56.048 0.037 0.000 1.160 293 H CB 0.210 29.987 29.762 0.026 0.000 1.879 293 H HN 0.508 nan 8.280 nan 0.000 0.544 294 L N 1.603 122.925 121.223 0.164 0.000 2.464 294 L HA 0.228 4.587 4.340 0.031 0.000 0.264 294 L C -1.958 175.022 176.870 0.185 0.000 1.199 294 L CA -1.676 53.233 54.840 0.116 0.000 0.818 294 L CB 0.077 42.228 42.059 0.154 0.000 1.102 294 L HN 0.377 nan 8.230 nan 0.000 0.473 295 P HA 0.015 nan 4.420 nan 0.000 0.267 295 P C -0.757 176.688 177.300 0.242 0.000 1.200 295 P CA -0.231 62.907 63.100 0.064 0.000 0.772 295 P CB 0.506 32.000 31.700 -0.343 0.000 0.855 296 A N 2.771 125.715 122.820 0.208 0.000 2.540 296 A HA 0.406 4.745 4.320 0.031 0.000 0.239 296 A C 1.562 179.302 177.584 0.259 0.000 1.061 296 A CA 0.813 52.957 52.037 0.179 0.000 0.758 296 A CB -1.339 17.718 19.000 0.094 0.000 0.991 296 A HN 0.886 nan 8.150 nan 0.000 0.502 297 G N 0.739 109.640 108.800 0.170 0.000 2.199 297 G HA2 -0.224 3.755 3.960 0.031 0.000 0.254 297 G HA3 -0.224 3.755 3.960 0.031 0.000 0.254 297 G C -0.010 174.886 174.900 -0.007 0.000 0.982 297 G CA 0.388 45.527 45.100 0.065 0.000 0.632 297 G HN 0.666 nan 8.290 nan 0.000 0.529 298 F N 1.760 121.721 119.950 0.017 0.000 2.403 298 F HA 0.718 5.257 4.527 0.020 0.000 0.326 298 F C 0.966 176.773 175.800 0.010 0.000 1.081 298 F CA 0.025 58.029 58.000 0.007 0.000 1.041 298 F CB 1.950 40.954 39.000 0.007 0.000 1.234 298 F HN 0.378 nan 8.300 nan 0.000 0.503 299 S N 1.220 117.009 115.700 0.149 0.000 2.806 299 S HA 0.410 4.898 4.470 0.031 0.000 0.306 299 S C 0.231 174.869 174.600 0.063 0.000 1.167 299 S CA -0.769 57.486 58.200 0.092 0.000 0.847 299 S CB 0.984 64.208 63.200 0.040 0.000 1.216 299 S HN 0.582 nan 8.310 nan 0.000 0.532 300 L N 2.022 123.273 121.223 0.046 0.000 2.127 300 L HA -0.018 4.340 4.340 0.031 0.000 0.211 300 L C 2.520 179.373 176.870 -0.029 0.000 1.089 300 L CA 2.707 57.553 54.840 0.009 0.000 0.757 300 L CB -1.045 41.044 42.059 0.050 0.000 0.899 300 L HN 0.954 nan 8.230 nan 0.000 0.434 301 S N -2.053 113.640 115.700 -0.010 0.000 2.469 301 S HA -0.144 4.345 4.470 0.031 0.000 0.238 301 S C 1.469 176.052 174.600 -0.028 0.000 0.998 301 S CA 1.070 59.257 58.200 -0.022 0.000 0.957 301 S CB -0.664 62.525 63.200 -0.019 0.000 0.764 301 S HN 0.556 nan 8.310 nan 0.000 0.514 302 D N 1.041 121.436 120.400 -0.008 0.000 2.349 302 D HA 0.159 4.818 4.640 0.031 0.000 0.215 302 D C 0.034 176.315 176.300 -0.031 0.000 1.016 302 D CA 0.241 54.257 54.000 0.027 0.000 0.870 302 D CB 0.319 41.227 40.800 0.181 0.000 0.917 302 D HN 0.301 nan 8.370 nan 0.000 0.524 303 V N 1.819 121.653 119.914 -0.133 0.000 2.465 303 V HA 0.077 4.216 4.120 0.031 0.000 0.279 303 V C 0.543 176.515 176.094 -0.204 0.000 1.045 303 V CA -0.503 61.624 62.300 -0.288 0.000 0.938 303 V CB 1.623 33.062 31.823 -0.640 0.000 0.986 303 V HN -0.072 nan 8.190 nan 0.000 0.467 304 E N 4.619 124.717 120.200 -0.171 0.000 1.861 304 E HA 0.162 4.531 4.350 0.031 0.000 0.263 304 E C -0.346 176.188 176.600 -0.109 0.000 1.137 304 E CA -0.184 56.148 56.400 -0.112 0.000 0.944 304 E CB 0.342 29.994 29.700 -0.081 0.000 1.092 304 E HN 0.646 nan 8.360 nan 0.000 0.420 305 Q N 0.964 120.712 119.800 -0.086 0.000 2.311 305 Q HA 0.145 4.504 4.340 0.031 0.000 0.272 305 Q C 0.476 176.476 176.000 -0.001 0.000 1.012 305 Q CA 0.062 55.857 55.803 -0.014 0.000 0.891 305 Q CB 1.033 29.789 28.738 0.031 0.000 1.201 305 Q HN 0.554 nan 8.270 nan 0.000 0.391 306 A N 2.002 124.837 122.820 0.025 0.000 2.551 306 A HA 0.132 4.471 4.320 0.031 0.000 0.252 306 A C -0.070 177.522 177.584 0.014 0.000 1.199 306 A CA -0.304 51.729 52.037 -0.007 0.000 0.972 306 A CB 0.567 19.534 19.000 -0.055 0.000 1.153 306 A HN 0.722 nan 8.150 nan 0.000 0.559 307 c N 0.874 119.503 118.600 0.048 0.000 2.239 307 c HA 0.648 5.237 4.570 0.031 0.000 0.323 307 c C 1.811 175.921 174.090 0.034 0.000 1.205 307 c CA -0.058 56.296 56.329 0.043 0.000 1.584 307 c CB -0.423 42.124 42.510 0.060 0.000 2.201 307 c HN 0.632 nan 8.230 nan 0.000 0.475 308 A N 4.233 127.064 122.820 0.019 0.000 1.972 308 A HA 0.049 4.387 4.320 0.031 0.000 0.219 308 A C 2.214 179.808 177.584 0.016 0.000 1.169 308 A CA 2.027 54.073 52.037 0.015 0.000 0.635 308 A CB -0.394 18.610 19.000 0.007 0.000 0.810 308 A HN 1.289 nan 8.150 nan 0.000 0.446 309 A N -1.654 121.176 122.820 0.016 0.000 2.016 309 A HA 0.264 4.602 4.320 0.031 0.000 0.217 309 A C 0.978 178.570 177.584 0.015 0.000 1.162 309 A CA 1.510 53.555 52.037 0.013 0.000 0.662 309 A CB -0.078 18.928 19.000 0.011 0.000 0.812 309 A HN 0.343 nan 8.150 nan 0.000 0.450 310 T N 1.470 116.036 114.554 0.021 0.000 3.011 310 T HA 0.479 4.848 4.350 0.031 0.000 0.303 310 T C -3.129 171.595 174.700 0.039 0.000 0.997 310 T CA -0.983 61.129 62.100 0.019 0.000 1.007 310 T CB 2.340 71.212 68.868 0.005 0.000 1.017 310 T HN 0.028 nan 8.240 nan 0.000 0.443 311 P HA 0.252 nan 4.420 nan 0.000 0.272 311 P C -0.263 177.102 177.300 0.108 0.000 1.223 311 P CA -0.642 62.508 63.100 0.083 0.000 0.784 311 P CB 0.504 32.245 31.700 0.068 0.000 0.923 312 F N 4.286 124.243 119.950 0.011 0.000 2.608 312 F HA 0.116 4.655 4.527 0.019 0.000 0.380 312 F C -1.462 174.345 175.800 0.012 0.000 1.083 312 F CA -1.245 56.764 58.000 0.015 0.000 1.266 312 F CB -0.152 38.860 39.000 0.020 0.000 1.076 312 F HN 0.249 nan 8.300 nan 0.000 0.574 313 P HA 0.081 nan 4.420 nan 0.000 0.269 313 P C -1.345 175.961 177.300 0.010 0.000 1.209 313 P CA -0.352 62.636 63.100 -0.187 0.000 0.776 313 P CB 0.560 32.076 31.700 -0.306 0.000 0.876 314 A N 4.008 126.853 122.820 0.041 0.000 2.410 314 A HA 0.391 4.729 4.320 0.031 0.000 0.292 314 A C 0.393 178.018 177.584 0.067 0.000 1.232 314 A CA -0.285 51.804 52.037 0.086 0.000 0.893 314 A CB -0.889 18.146 19.000 0.060 0.000 1.131 314 A HN 0.480 nan 8.150 nan 0.000 0.530 315 L N 0.000 121.291 121.223 0.114 0.000 2.949 315 L HA 0.000 4.359 4.340 0.031 0.000 0.249 315 L CA 0.000 54.899 54.840 0.099 0.000 0.813 315 L CB 0.000 42.136 42.059 0.129 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502