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 3fm1_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 EVVWLLASHS IAAADKVDPS IPGTPFDSTP QVFDSQFFIE DATA SEQUENCE TQLKGRLFPG TADNKGEAQS PLQGEIRLQS DHLLARDPQT AcEWQSMVNN DATA SEQUENCE QPKIQNRFAA TMSKMALLGQ DKTKLIDcSD VIPTPPALVG AAHLPAGFSL DATA SEQUENCE SDVEQAcAAT PFPALTADP 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 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 1.584 116.156 114.554 0.029 0.000 2.786 2 T HA 0.523 4.874 4.350 0.001 0.000 0.283 2 T C 0.162 174.872 174.700 0.018 0.000 0.992 2 T CA -0.219 61.889 62.100 0.013 0.000 0.954 2 T CB 0.363 69.230 68.868 -0.002 0.000 0.934 2 T HN 0.839 nan 8.240 nan 0.000 0.440 3 c N 1.883 120.490 118.600 0.012 0.000 2.480 3 c HA 0.239 4.810 4.570 0.001 0.000 0.344 3 c C 2.084 176.170 174.090 -0.007 0.000 1.380 3 c CA -0.543 55.804 56.329 0.030 0.000 2.386 3 c CB 0.316 42.868 42.510 0.070 0.000 2.210 3 c HN 0.849 nan 8.230 nan 0.000 0.640 4 D N 0.726 121.130 120.400 0.008 0.000 2.144 4 D HA -0.084 4.556 4.640 0.001 0.000 0.200 4 D C 1.301 177.588 176.300 -0.021 0.000 0.978 4 D CA 1.448 55.449 54.000 0.001 0.000 0.833 4 D CB -0.412 40.398 40.800 0.016 0.000 0.961 4 D HN 0.769 nan 8.370 nan 0.000 0.470 5 D N -1.406 118.968 120.400 -0.043 0.000 2.328 5 D HA 0.168 4.808 4.640 0.001 0.000 0.226 5 D C 1.461 177.703 176.300 -0.098 0.000 1.066 5 D CA 0.695 54.656 54.000 -0.065 0.000 0.861 5 D CB 0.053 40.806 40.800 -0.077 0.000 0.912 5 D HN 0.181 nan 8.370 nan 0.000 0.521 6 G N -0.092 108.650 108.800 -0.097 0.000 2.217 6 G HA2 -0.327 3.633 3.960 0.001 0.000 0.246 6 G HA3 -0.327 3.633 3.960 0.001 0.000 0.246 6 G C 0.472 175.281 174.900 -0.151 0.000 0.990 6 G CA -0.106 44.935 45.100 -0.099 0.000 0.627 6 G HN 0.439 nan 8.290 nan 0.000 0.522 7 R N 1.073 121.406 120.500 -0.278 0.000 2.679 7 R HA 0.532 4.872 4.340 0.001 0.000 0.269 7 R C 0.696 176.840 176.300 -0.259 0.000 1.076 7 R CA 0.800 56.651 56.100 -0.415 0.000 1.160 7 R CB 0.462 30.164 30.300 -0.996 0.000 1.054 7 R HN 0.427 nan 8.270 nan 0.000 0.507 8 T N -2.135 112.344 114.554 -0.125 0.000 2.908 8 T HA 0.532 4.883 4.350 0.001 0.000 0.290 8 T C -0.302 174.506 174.700 0.179 0.000 1.034 8 T CA -0.750 61.370 62.100 0.033 0.000 1.010 8 T CB 2.209 71.088 68.868 0.017 0.000 1.068 8 T HN 0.509 nan 8.240 nan 0.000 0.481 9 T N -0.520 114.139 114.554 0.174 0.000 2.942 9 T HA 0.589 4.939 4.350 0.001 0.000 0.327 9 T C 1.224 175.975 174.700 0.084 0.000 1.360 9 T CA 0.072 62.271 62.100 0.164 0.000 1.055 9 T CB 1.124 70.121 68.868 0.215 0.000 1.261 9 T HN 0.987 nan 8.240 nan 0.000 0.485 10 A N 3.128 125.978 122.820 0.050 0.000 1.908 10 A HA 0.054 4.375 4.320 0.001 0.000 0.218 10 A C 1.120 178.718 177.584 0.024 0.000 1.181 10 A CA 1.277 53.331 52.037 0.027 0.000 0.627 10 A CB -0.433 18.573 19.000 0.010 0.000 0.818 10 A HN 0.705 nan 8.150 nan 0.000 0.445 11 N N -1.075 117.636 118.700 0.018 0.000 2.417 11 N HA 0.465 5.206 4.740 0.001 0.000 0.274 11 N C 0.673 176.198 175.510 0.025 0.000 0.987 11 N CA 0.450 53.509 53.050 0.015 0.000 0.912 11 N CB 1.732 40.220 38.487 0.002 0.000 1.177 11 N HN 0.121 nan 8.380 nan 0.000 0.490 12 A N 3.597 126.435 122.820 0.031 0.000 2.032 12 A HA -0.136 4.184 4.320 0.001 0.000 0.221 12 A C 1.989 179.592 177.584 0.033 0.000 1.165 12 A CA 1.982 54.043 52.037 0.041 0.000 0.645 12 A CB -0.557 18.463 19.000 0.035 0.000 0.807 12 A HN 0.765 nan 8.150 nan 0.000 0.453 13 A N -1.215 121.614 122.820 0.016 0.000 2.076 13 A HA -0.171 4.149 4.320 0.001 0.000 0.220 13 A C 2.043 179.621 177.584 -0.010 0.000 1.160 13 A CA 1.605 53.645 52.037 0.005 0.000 0.653 13 A CB -1.143 17.856 19.000 -0.000 0.000 0.801 13 A HN 0.639 nan 8.150 nan 0.000 0.455 14 c N -1.868 116.722 118.600 -0.017 0.000 2.522 14 c HA -0.008 4.563 4.570 0.001 0.000 0.271 14 c C 2.575 176.605 174.090 -0.099 0.000 1.425 14 c CA -0.013 56.273 56.329 -0.072 0.000 1.751 14 c CB -2.069 40.395 42.510 -0.077 0.000 1.775 14 c HN 0.760 nan 8.230 nan 0.000 0.557 15 c N 1.992 120.609 118.600 0.029 0.000 2.422 15 c HA -0.142 4.429 4.570 0.001 0.000 0.279 15 c C 2.494 176.641 174.090 0.096 0.000 1.305 15 c CA 1.419 57.848 56.329 0.166 0.000 1.757 15 c CB -1.418 41.194 42.510 0.170 0.000 1.962 15 c HN 0.784 nan 8.230 nan 0.000 0.499 16 I N -0.357 120.215 120.570 0.003 0.000 2.657 16 I HA -0.145 4.025 4.170 0.001 0.000 0.261 16 I C 1.872 177.925 176.117 -0.108 0.000 1.212 16 I CA 1.827 63.117 61.300 -0.017 0.000 1.453 16 I CB -0.852 37.137 38.000 -0.019 0.000 1.092 16 I HN 0.230 nan 8.210 nan 0.000 0.452 17 L N -1.043 120.027 121.223 -0.255 0.000 2.313 17 L HA 0.004 4.345 4.340 0.001 0.000 0.214 17 L C 2.161 178.858 176.870 -0.288 0.000 1.119 17 L CA 0.621 55.179 54.840 -0.469 0.000 0.809 17 L CB -0.537 41.093 42.059 -0.714 0.000 0.933 17 L HN 0.163 nan 8.230 nan 0.000 0.449 18 F N 0.661 120.587 119.950 -0.040 0.000 2.102 18 F HA -0.084 4.444 4.527 0.001 0.000 0.298 18 F C -0.136 175.664 175.800 0.001 0.000 1.105 18 F CA 1.154 59.160 58.000 0.009 0.000 1.239 18 F CB -2.009 36.997 39.000 0.011 0.000 0.991 18 F HN 0.076 nan 8.300 nan 0.000 0.474 19 P HA -0.140 nan 4.420 nan 0.000 0.218 19 P C 1.822 179.102 177.300 -0.032 0.000 1.149 19 P CA 1.558 64.713 63.100 0.092 0.000 0.817 19 P CB -0.108 31.657 31.700 0.109 0.000 0.785 20 I N -1.514 118.946 120.570 -0.182 0.000 2.202 20 I HA -0.197 3.974 4.170 0.001 0.000 0.242 20 I C 2.287 178.400 176.117 -0.007 0.000 1.091 20 I CA 0.869 61.960 61.300 -0.348 0.000 1.368 20 I CB -0.863 36.929 38.000 -0.346 0.000 1.058 20 I HN -0.075 nan 8.210 nan 0.000 0.410 21 L N 1.377 122.690 121.223 0.150 0.000 1.990 21 L HA -0.282 4.058 4.340 0.001 0.000 0.213 21 L C 1.928 178.826 176.870 0.047 0.000 1.072 21 L CA 2.161 57.079 54.840 0.130 0.000 0.755 21 L CB -0.797 41.372 42.059 0.183 0.000 0.889 21 L HN 0.178 nan 8.230 nan 0.000 0.432 22 D N -0.715 119.735 120.400 0.083 0.000 2.117 22 D HA -0.178 4.463 4.640 0.001 0.000 0.198 22 D C 1.869 178.207 176.300 0.063 0.000 0.982 22 D CA 1.331 55.375 54.000 0.074 0.000 0.828 22 D CB -0.291 40.563 40.800 0.092 0.000 0.967 22 D HN 0.484 nan 8.370 nan 0.000 0.464 23 D N 0.694 121.147 120.400 0.088 0.000 2.084 23 D HA -0.115 4.525 4.640 0.001 0.000 0.194 23 D C 2.261 178.603 176.300 0.070 0.000 0.990 23 D CA 0.793 54.898 54.000 0.175 0.000 0.826 23 D CB -0.180 40.848 40.800 0.380 0.000 0.971 23 D HN 0.378 nan 8.370 nan 0.000 0.453 24 I N -1.418 119.078 120.570 -0.123 0.000 2.394 24 I HA -0.166 4.005 4.170 0.001 0.000 0.251 24 I C 1.860 177.717 176.117 -0.434 0.000 1.136 24 I CA 0.885 61.887 61.300 -0.497 0.000 1.425 24 I CB -0.396 37.172 38.000 -0.721 0.000 1.079 24 I HN -0.078 nan 8.210 nan 0.000 0.425 25 Q N 1.256 120.957 119.800 -0.165 0.000 2.124 25 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 25 Q C 2.073 178.079 176.000 0.010 0.000 0.977 25 Q CA 1.565 57.362 55.803 -0.010 0.000 0.850 25 Q CB -0.147 28.611 28.738 0.034 0.000 0.901 25 Q HN 0.660 nan 8.270 nan 0.000 0.429 26 E N -0.066 120.135 120.200 0.003 0.000 2.102 26 E HA 0.020 4.370 4.350 0.001 0.000 0.190 26 E C 1.399 178.021 176.600 0.038 0.000 0.971 26 E CA 0.547 56.967 56.400 0.034 0.000 0.821 26 E CB -0.032 29.698 29.700 0.050 0.000 0.777 26 E HN 0.330 nan 8.360 nan 0.000 0.460 27 N N -0.088 118.641 118.700 0.048 0.000 2.282 27 N HA 0.023 4.764 4.740 0.001 0.000 0.185 27 N C 1.413 176.989 175.510 0.110 0.000 1.099 27 N CA 0.138 53.270 53.050 0.137 0.000 0.878 27 N CB 0.903 39.565 38.487 0.291 0.000 0.993 27 N HN 0.067 nan 8.380 nan 0.000 0.481 28 L N -0.900 120.206 121.223 -0.195 0.000 2.526 28 L HA 0.336 4.676 4.340 0.001 0.000 0.210 28 L C 0.312 177.062 176.870 -0.201 0.000 1.048 28 L CA 0.994 55.617 54.840 -0.363 0.000 0.852 28 L CB -0.032 41.441 42.059 -0.977 0.000 1.128 28 L HN -0.194 nan 8.230 nan 0.000 0.482 29 F N 0.684 120.582 119.950 -0.087 0.000 2.668 29 F HA 0.311 4.839 4.527 0.001 0.000 0.297 29 F C 0.149 175.911 175.800 -0.064 0.000 1.124 29 F CA -1.140 56.803 58.000 -0.095 0.000 1.353 29 F CB -0.968 37.955 39.000 -0.130 0.000 0.992 29 F HN 0.019 nan 8.300 nan 0.000 0.524 30 D N 0.527 120.989 120.400 0.102 0.000 2.723 30 D HA -0.153 4.488 4.640 0.001 0.000 0.236 30 D C 1.252 177.584 176.300 0.054 0.000 1.138 30 D CA 1.346 55.383 54.000 0.062 0.000 0.676 30 D CB -1.380 39.448 40.800 0.046 0.000 1.069 30 D HN 0.635 nan 8.370 nan 0.000 0.430 31 G N -0.792 108.042 108.800 0.058 0.000 2.291 31 G HA2 0.114 4.074 3.960 0.001 0.000 0.271 31 G HA3 0.114 4.074 3.960 0.001 0.000 0.271 31 G C 0.719 175.647 174.900 0.046 0.000 1.099 31 G CA 0.775 45.902 45.100 0.045 0.000 0.919 31 G HN 1.793 nan 8.290 nan 0.000 0.496 32 A N -1.601 121.266 122.820 0.079 0.000 2.791 32 A HA -0.151 4.170 4.320 0.001 0.000 0.292 32 A C 0.811 178.392 177.584 -0.005 0.000 1.487 32 A CA 2.400 54.468 52.037 0.053 0.000 0.760 32 A CB -1.635 17.379 19.000 0.023 0.000 1.031 32 A HN 1.389 nan 8.150 nan 0.000 0.503 33 Q N -1.571 118.226 119.800 -0.005 0.000 2.212 33 Q HA 0.458 4.799 4.340 0.001 0.000 0.238 33 Q C 0.516 176.428 176.000 -0.146 0.000 0.955 33 Q CA 0.058 55.827 55.803 -0.055 0.000 0.906 33 Q CB 1.648 30.364 28.738 -0.035 0.000 1.215 33 Q HN 0.970 nan 8.270 nan 0.000 0.478 34 c N 2.283 120.804 118.600 -0.132 0.000 2.694 34 c HA 0.591 5.161 4.570 0.001 0.000 0.517 34 c C 0.552 174.516 174.090 -0.210 0.000 1.184 34 c CA -0.367 55.862 56.329 -0.166 0.000 1.476 34 c CB -1.829 40.645 42.510 -0.060 0.000 1.743 34 c HN 0.806 nan 8.230 nan 0.000 0.612 35 G N 1.213 109.791 108.800 -0.369 0.000 3.008 35 G HA2 0.324 4.284 3.960 0.001 0.000 0.181 35 G HA3 0.324 4.284 3.960 0.001 0.000 0.181 35 G C 0.519 174.946 174.900 -0.789 0.000 1.309 35 G CA 0.123 44.956 45.100 -0.446 0.000 1.009 35 G HN 0.399 nan 8.290 nan 0.000 0.584 36 E N -0.171 119.789 120.200 -0.400 0.000 2.085 36 E HA -0.119 4.232 4.350 0.001 0.000 0.194 36 E C 2.123 178.608 176.600 -0.191 0.000 0.994 36 E CA 2.076 58.309 56.400 -0.279 0.000 0.801 36 E CB -0.117 29.534 29.700 -0.082 0.000 0.743 36 E HN 0.497 nan 8.360 nan 0.000 0.453 37 E N -0.517 119.639 120.200 -0.073 0.000 2.150 37 E HA -0.080 4.271 4.350 0.001 0.000 0.193 37 E C 2.104 178.759 176.600 0.093 0.000 0.985 37 E CA 0.970 57.429 56.400 0.097 0.000 0.814 37 E CB -0.095 29.749 29.700 0.239 0.000 0.752 37 E HN 0.115 nan 8.360 nan 0.000 0.466 38 V N 0.960 120.740 119.914 -0.224 0.000 2.295 38 V HA -0.312 3.808 4.120 0.001 0.000 0.246 38 V C 1.810 177.820 176.094 -0.140 0.000 1.049 38 V CA 2.250 64.262 62.300 -0.479 0.000 1.024 38 V CB -0.636 30.798 31.823 -0.647 0.000 0.648 38 V HN 0.430 nan 8.190 nan 0.000 0.447 39 H N -0.521 118.490 119.070 -0.098 0.000 2.353 39 H HA -0.109 4.447 4.556 0.001 0.000 0.300 39 H C 2.401 177.725 175.328 -0.006 0.000 1.090 39 H CA 1.262 57.276 56.048 -0.056 0.000 1.327 39 H CB 0.124 29.841 29.762 -0.074 0.000 1.383 39 H HN 0.413 nan 8.280 nan 0.000 0.508 40 E N 0.726 120.994 120.200 0.114 0.000 2.107 40 E HA -0.083 4.268 4.350 0.001 0.000 0.191 40 E C 2.409 179.073 176.600 0.106 0.000 0.982 40 E CA 0.649 57.105 56.400 0.092 0.000 0.809 40 E CB -0.044 29.698 29.700 0.069 0.000 0.756 40 E HN 0.341 nan 8.360 nan 0.000 0.459 41 S N 1.407 117.182 115.700 0.125 0.000 2.382 41 S HA -0.132 4.339 4.470 0.001 0.000 0.228 41 S C 1.954 176.624 174.600 0.117 0.000 1.027 41 S CA 0.597 58.881 58.200 0.141 0.000 0.991 41 S CB -0.181 63.146 63.200 0.211 0.000 0.823 41 S HN 0.119 nan 8.310 nan 0.000 0.469 42 L N 2.181 123.463 121.223 0.099 0.000 2.056 42 L HA 0.041 4.381 4.340 0.001 0.000 0.207 42 L C 2.308 179.297 176.870 0.198 0.000 1.078 42 L CA 1.652 56.569 54.840 0.129 0.000 0.749 42 L CB -0.528 41.603 42.059 0.121 0.000 0.901 42 L HN 0.131 nan 8.230 nan 0.000 0.433 43 R N -0.866 119.751 120.500 0.195 0.000 2.091 43 R HA -0.205 4.136 4.340 0.001 0.000 0.238 43 R C 2.287 178.752 176.300 0.276 0.000 1.136 43 R CA 1.927 58.180 56.100 0.255 0.000 0.959 43 R CB -0.497 29.885 30.300 0.137 0.000 0.856 43 R HN 0.405 nan 8.270 nan 0.000 0.437 44 L N 1.096 122.422 121.223 0.171 0.000 2.079 44 L HA -0.183 4.158 4.340 0.001 0.000 0.210 44 L C 2.426 179.434 176.870 0.231 0.000 1.081 44 L CA 2.541 57.485 54.840 0.172 0.000 0.752 44 L CB -0.862 41.282 42.059 0.141 0.000 0.896 44 L HN 0.431 nan 8.230 nan 0.000 0.433 45 T N -3.132 111.556 114.554 0.224 0.000 2.699 45 T HA -0.310 4.040 4.350 0.001 0.000 0.268 45 T C 1.853 176.724 174.700 0.285 0.000 1.036 45 T CA 1.742 63.975 62.100 0.220 0.000 1.147 45 T CB -1.141 67.833 68.868 0.176 0.000 0.862 45 T HN 0.312 nan 8.240 nan 0.000 0.446 46 F N 2.123 122.183 119.950 0.184 0.000 2.113 46 F HA 0.011 4.539 4.527 0.001 0.000 0.297 46 F C 2.517 178.439 175.800 0.204 0.000 1.103 46 F CA 1.177 59.285 58.000 0.181 0.000 1.248 46 F CB -0.687 38.430 39.000 0.194 0.000 0.999 46 F HN 0.290 nan 8.300 nan 0.000 0.475 47 H N -1.346 117.704 119.070 -0.034 0.000 2.495 47 H HA -0.113 4.444 4.556 0.001 0.000 0.287 47 H C 1.483 176.788 175.328 -0.038 0.000 1.033 47 H CA 1.257 57.224 56.048 -0.134 0.000 1.307 47 H CB -0.031 29.743 29.762 0.021 0.000 1.401 47 H HN 0.344 nan 8.280 nan 0.000 0.555 48 D N 0.654 121.145 120.400 0.152 0.000 2.110 48 D HA -0.046 4.594 4.640 0.001 0.000 0.202 48 D C 2.341 178.701 176.300 0.100 0.000 0.975 48 D CA 1.191 55.270 54.000 0.131 0.000 0.839 48 D CB -0.044 40.848 40.800 0.153 0.000 0.996 48 D HN 0.237 nan 8.370 nan 0.000 0.464 49 A N 0.022 122.903 122.820 0.101 0.000 1.929 49 A HA -0.038 4.283 4.320 0.001 0.000 0.216 49 A C 2.148 179.800 177.584 0.113 0.000 1.176 49 A CA 0.801 52.906 52.037 0.112 0.000 0.628 49 A CB -0.628 18.470 19.000 0.163 0.000 0.816 49 A HN 0.350 nan 8.150 nan 0.000 0.444 50 I N 0.353 120.925 120.570 0.004 0.000 3.291 50 I HA 0.049 4.220 4.170 0.001 0.000 0.279 50 I C 1.550 177.703 176.117 0.059 0.000 1.294 50 I CA 0.275 61.584 61.300 0.015 0.000 1.428 50 I CB -0.373 37.405 38.000 -0.370 0.000 1.070 50 I HN 0.169 nan 8.210 nan 0.000 0.478 51 G N 0.892 109.735 108.800 0.071 0.000 3.197 51 G HA2 0.143 4.104 3.960 0.001 0.000 0.257 51 G HA3 0.143 4.104 3.960 0.001 0.000 0.257 51 G C -0.638 174.391 174.900 0.215 0.000 0.835 51 G CA -0.063 45.106 45.100 0.116 0.000 2.001 51 G HN 0.207 nan 8.290 nan 0.000 0.625 52 F N 1.360 121.324 119.950 0.023 0.000 2.653 52 F HA 0.619 5.147 4.527 0.001 0.000 0.327 52 F C -0.813 174.994 175.800 0.012 0.000 1.195 52 F CA -1.306 56.708 58.000 0.022 0.000 0.993 52 F CB 2.057 41.075 39.000 0.029 0.000 1.259 52 F HN 0.102 nan 8.300 nan 0.000 0.478 53 S N 7.187 122.566 115.700 -0.534 0.000 2.614 53 S HA 0.497 4.967 4.470 0.001 0.000 0.275 53 S C -2.528 171.759 174.600 -0.522 0.000 1.161 53 S CA -1.191 56.725 58.200 -0.474 0.000 0.969 53 S CB 1.971 65.053 63.200 -0.198 0.000 1.059 53 S HN 0.385 nan 8.310 nan 0.000 0.482 54 P HA -0.038 nan 4.420 nan 0.000 0.216 54 P C 1.256 178.438 177.300 -0.198 0.000 1.150 54 P CA 1.293 64.191 63.100 -0.337 0.000 0.837 54 P CB 0.097 31.655 31.700 -0.236 0.000 0.786 55 T N -0.814 113.643 114.554 -0.160 0.000 2.809 55 T HA 0.022 4.372 4.350 0.001 0.000 0.260 55 T C 1.566 176.210 174.700 -0.095 0.000 1.039 55 T CA 1.052 63.090 62.100 -0.104 0.000 1.141 55 T CB -0.563 68.256 68.868 -0.082 0.000 0.869 55 T HN 0.067 nan 8.240 nan 0.000 0.437 56 L N -0.071 121.087 121.223 -0.108 0.000 2.590 56 L HA 0.389 4.730 4.340 0.001 0.000 0.227 56 L C 1.391 178.214 176.870 -0.077 0.000 1.099 56 L CA -0.084 54.709 54.840 -0.078 0.000 0.872 56 L CB -0.330 41.691 42.059 -0.063 0.000 1.088 56 L HN 0.480 nan 8.230 nan 0.000 0.479 57 G N -0.131 108.602 108.800 -0.112 0.000 2.660 57 G HA2 0.242 4.202 3.960 0.001 0.000 0.247 57 G HA3 0.242 4.202 3.960 0.001 0.000 0.247 57 G C -0.004 174.866 174.900 -0.050 0.000 1.328 57 G CA -0.444 44.608 45.100 -0.081 0.000 0.884 57 G HN 0.751 nan 8.290 nan 0.000 0.531 58 G N -2.234 106.574 108.800 0.014 0.000 2.907 58 G HA2 0.504 4.464 3.960 0.001 0.000 0.686 58 G HA3 0.504 4.464 3.960 0.001 0.000 0.686 58 G C 0.861 175.879 174.900 0.196 0.000 1.115 58 G CA 0.841 45.995 45.100 0.090 0.000 0.760 58 G HN 2.455 nan 8.290 nan 0.000 0.620 59 G N 0.414 109.341 108.800 0.212 0.000 3.523 59 G HA2 0.666 4.626 3.960 0.001 0.000 0.270 59 G HA3 0.666 4.626 3.960 0.001 0.000 0.270 59 G C 1.543 176.575 174.900 0.220 0.000 1.134 59 G CA 1.509 46.755 45.100 0.244 0.000 0.825 59 G HN 2.576 nan 8.290 nan 0.000 0.534 60 G N 0.355 109.313 108.800 0.264 0.000 2.556 60 G HA2 0.090 4.050 3.960 0.001 0.000 0.283 60 G HA3 0.090 4.050 3.960 0.001 0.000 0.283 60 G C 0.805 175.754 174.900 0.081 0.000 1.177 60 G CA 0.161 45.330 45.100 0.114 0.000 0.978 60 G HN 1.426 nan 8.290 nan 0.000 0.554 61 A N 1.302 124.134 122.820 0.020 0.000 3.037 61 A HA 0.527 4.848 4.320 0.001 0.000 0.272 61 A C 0.945 178.574 177.584 0.076 0.000 1.723 61 A CA 1.224 53.300 52.037 0.064 0.000 1.413 61 A CB -0.517 18.513 19.000 0.050 0.000 1.112 61 A HN 1.136 nan 8.150 nan 0.000 0.606 62 D N -0.199 120.263 120.400 0.104 0.000 2.520 62 D HA 0.200 4.841 4.640 0.001 0.000 0.223 62 D C 0.984 177.357 176.300 0.121 0.000 1.186 62 D CA 0.538 54.603 54.000 0.109 0.000 0.821 62 D CB -0.460 40.416 40.800 0.126 0.000 1.072 62 D HN 0.892 nan 8.370 nan 0.000 0.518 63 G N 1.109 109.987 108.800 0.130 0.000 2.155 63 G HA2 -0.386 3.575 3.960 0.001 0.000 0.257 63 G HA3 -0.386 3.575 3.960 0.001 0.000 0.257 63 G C 1.228 176.187 174.900 0.099 0.000 0.983 63 G CA 1.122 46.293 45.100 0.119 0.000 0.676 63 G HN 0.719 nan 8.290 nan 0.000 0.528 64 S N -0.412 115.384 115.700 0.160 0.000 2.400 64 S HA -0.001 4.470 4.470 0.001 0.000 0.232 64 S C 2.215 176.935 174.600 0.200 0.000 1.025 64 S CA 1.372 59.733 58.200 0.269 0.000 0.993 64 S CB -0.171 63.239 63.200 0.349 0.000 0.808 64 S HN 0.879 nan 8.310 nan 0.000 0.478 65 I N 0.406 121.060 120.570 0.140 0.000 2.614 65 I HA -0.013 4.157 4.170 0.001 0.000 0.258 65 I C 1.858 178.007 176.117 0.054 0.000 1.189 65 I CA 1.018 62.374 61.300 0.095 0.000 1.462 65 I CB -0.022 38.042 38.000 0.106 0.000 1.092 65 I HN 0.347 nan 8.210 nan 0.000 0.442 66 I N -0.088 120.507 120.570 0.040 0.000 2.512 66 I HA -0.061 4.110 4.170 0.001 0.000 0.247 66 I C 2.624 178.686 176.117 -0.091 0.000 1.094 66 I CA 0.893 62.190 61.300 -0.006 0.000 1.427 66 I CB -0.465 37.544 38.000 0.014 0.000 1.149 66 I HN 0.116 nan 8.210 nan 0.000 0.438 67 A N 0.779 123.489 122.820 -0.183 0.000 1.978 67 A HA -0.142 4.178 4.320 0.001 0.000 0.220 67 A C 1.295 178.487 177.584 -0.654 0.000 1.170 67 A CA 1.662 53.418 52.037 -0.468 0.000 0.636 67 A CB -0.566 18.031 19.000 -0.672 0.000 0.810 67 A HN 0.433 nan 8.150 nan 0.000 0.448 68 F N 0.445 120.392 119.950 -0.005 0.000 2.908 68 F HA 0.163 4.691 4.527 0.001 0.000 0.328 68 F C 1.135 176.897 175.800 -0.063 0.000 1.211 68 F CA -1.015 56.971 58.000 -0.025 0.000 1.291 68 F CB 0.244 39.236 39.000 -0.013 0.000 0.962 68 F HN 0.326 nan 8.300 nan 0.000 0.505 69 D N -1.274 119.141 120.400 0.026 0.000 2.123 69 D HA -0.201 4.440 4.640 0.001 0.000 0.196 69 D C 1.732 178.012 176.300 -0.034 0.000 0.992 69 D CA 1.867 55.859 54.000 -0.014 0.000 0.833 69 D CB -0.983 39.804 40.800 -0.021 0.000 0.954 69 D HN 0.192 nan 8.370 nan 0.000 0.455 70 T N 0.945 115.497 114.554 -0.004 0.000 2.653 70 T HA -0.146 4.205 4.350 0.001 0.000 0.268 70 T C 1.907 176.581 174.700 -0.044 0.000 1.035 70 T CA 1.474 63.569 62.100 -0.009 0.000 1.154 70 T CB -0.088 68.793 68.868 0.022 0.000 0.862 70 T HN 0.158 nan 8.240 nan 0.000 0.441 71 I N 1.084 121.626 120.570 -0.048 0.000 2.206 71 I HA -0.020 4.151 4.170 0.001 0.000 0.239 71 I C 2.536 178.347 176.117 -0.511 0.000 1.078 71 I CA 1.314 62.530 61.300 -0.141 0.000 1.367 71 I CB -1.243 36.725 38.000 -0.054 0.000 1.078 71 I HN 0.350 nan 8.210 nan 0.000 0.413 72 E N 0.638 120.514 120.200 -0.541 0.000 2.072 72 E HA -0.190 4.160 4.350 0.001 0.000 0.191 72 E C 1.994 178.185 176.600 -0.682 0.000 0.985 72 E CA 2.002 57.813 56.400 -0.982 0.000 0.801 72 E CB -0.173 29.307 29.700 -0.367 0.000 0.750 72 E HN 0.570 nan 8.360 nan 0.000 0.452 73 T N -0.819 113.560 114.554 -0.292 0.000 3.051 73 T HA -0.095 4.255 4.350 0.001 0.000 0.269 73 T C 1.500 176.149 174.700 -0.085 0.000 1.127 73 T CA 1.141 63.164 62.100 -0.127 0.000 1.107 73 T CB -0.142 68.694 68.868 -0.053 0.000 0.898 73 T HN -0.048 nan 8.240 nan 0.000 0.517 74 N N -0.068 118.548 118.700 -0.140 0.000 2.463 74 N HA 0.114 4.855 4.740 0.001 0.000 0.181 74 N C -0.509 175.083 175.510 0.137 0.000 1.078 74 N CA -0.259 52.787 53.050 -0.006 0.000 0.902 74 N CB -0.394 38.098 38.487 0.008 0.000 0.970 74 N HN 0.274 nan 8.380 nan 0.000 0.451 75 F N 0.927 120.894 119.950 0.028 0.000 2.572 75 F HA 0.151 4.679 4.527 0.001 0.000 0.370 75 F C -1.010 174.817 175.800 0.046 0.000 1.103 75 F CA -2.266 55.738 58.000 0.006 0.000 1.286 75 F CB -0.114 38.874 39.000 -0.020 0.000 1.105 75 F HN 0.021 nan 8.300 nan 0.000 0.583 76 P HA -0.204 nan 4.420 nan 0.000 0.216 76 P C 1.353 178.785 177.300 0.220 0.000 1.153 76 P CA 2.451 65.671 63.100 0.201 0.000 0.858 76 P CB 0.124 31.936 31.700 0.186 0.000 0.789 77 A N -0.896 122.054 122.820 0.217 0.000 2.178 77 A HA -0.150 4.171 4.320 0.001 0.000 0.218 77 A C 1.773 179.534 177.584 0.295 0.000 1.157 77 A CA 1.388 53.552 52.037 0.212 0.000 0.689 77 A CB -1.053 18.019 19.000 0.120 0.000 0.787 77 A HN 0.148 nan 8.150 nan 0.000 0.465 78 N N 0.198 119.073 118.700 0.292 0.000 2.268 78 N HA 0.229 4.969 4.740 0.001 0.000 0.204 78 N C 0.347 175.952 175.510 0.158 0.000 1.124 78 N CA 0.620 53.836 53.050 0.277 0.000 0.838 78 N CB -0.020 38.599 38.487 0.220 0.000 0.994 78 N HN 0.423 nan 8.380 nan 0.000 0.489 79 A N -0.082 122.836 122.820 0.164 0.000 2.567 79 A HA 0.391 4.711 4.320 0.001 0.000 0.240 79 A C 1.495 179.131 177.584 0.087 0.000 1.053 79 A CA 0.906 53.014 52.037 0.119 0.000 0.755 79 A CB -0.360 18.721 19.000 0.135 0.000 0.978 79 A HN 0.462 nan 8.150 nan 0.000 0.507 80 G N 1.629 110.464 108.800 0.059 0.000 2.225 80 G HA2 -0.272 3.689 3.960 0.001 0.000 0.254 80 G HA3 -0.272 3.689 3.960 0.001 0.000 0.254 80 G C 0.805 175.714 174.900 0.014 0.000 0.988 80 G CA 0.639 45.762 45.100 0.038 0.000 0.625 80 G HN 1.039 nan 8.290 nan 0.000 0.527 81 I N 2.211 122.781 120.570 0.000 0.000 2.761 81 I HA 0.078 4.249 4.170 0.001 0.000 0.261 81 I C 2.388 178.510 176.117 0.008 0.000 1.198 81 I CA 1.784 63.070 61.300 -0.024 0.000 1.482 81 I CB -0.063 37.900 38.000 -0.062 0.000 1.100 81 I HN 0.359 nan 8.210 nan 0.000 0.445 82 D N 0.212 120.621 120.400 0.015 0.000 2.182 82 D HA -0.306 4.335 4.640 0.001 0.000 0.201 82 D C 1.798 178.112 176.300 0.023 0.000 0.986 82 D CA 1.335 55.344 54.000 0.016 0.000 0.847 82 D CB -0.670 40.138 40.800 0.013 0.000 0.942 82 D HN 0.527 nan 8.370 nan 0.000 0.467 83 E N -0.210 120.006 120.200 0.026 0.000 2.038 83 E HA -0.196 4.154 4.350 0.001 0.000 0.195 83 E C 2.026 178.654 176.600 0.046 0.000 1.000 83 E CA 0.856 57.275 56.400 0.032 0.000 0.803 83 E CB -0.149 29.569 29.700 0.031 0.000 0.750 83 E HN 0.281 nan 8.360 nan 0.000 0.448 84 I N 0.151 120.751 120.570 0.051 0.000 2.500 84 I HA -0.156 4.015 4.170 0.001 0.000 0.252 84 I C 2.026 178.197 176.117 0.089 0.000 1.142 84 I CA 0.644 61.991 61.300 0.078 0.000 1.451 84 I CB 0.048 38.098 38.000 0.083 0.000 1.093 84 I HN -0.017 nan 8.210 nan 0.000 0.430 85 V N -0.351 119.603 119.914 0.066 0.000 2.295 85 V HA -0.280 3.841 4.120 0.001 0.000 0.246 85 V C 2.665 178.791 176.094 0.052 0.000 1.049 85 V CA 2.099 64.437 62.300 0.064 0.000 1.024 85 V CB -0.896 30.951 31.823 0.039 0.000 0.648 85 V HN 0.555 nan 8.190 nan 0.000 0.447 86 S N -0.318 115.405 115.700 0.039 0.000 2.370 86 S HA -0.211 4.259 4.470 0.001 0.000 0.226 86 S C 2.109 176.735 174.600 0.043 0.000 1.033 86 S CA 1.738 59.953 58.200 0.024 0.000 1.011 86 S CB -0.334 62.876 63.200 0.017 0.000 0.852 86 S HN 0.626 nan 8.310 nan 0.000 0.457 87 A N 0.579 123.447 122.820 0.081 0.000 1.930 87 A HA -0.071 4.250 4.320 0.001 0.000 0.217 87 A C 2.154 179.883 177.584 0.242 0.000 1.175 87 A CA 1.402 53.523 52.037 0.140 0.000 0.627 87 A CB -0.570 18.518 19.000 0.146 0.000 0.815 87 A HN 0.697 nan 8.150 nan 0.000 0.443 88 Q N -0.857 119.067 119.800 0.207 0.000 2.187 88 Q HA -0.094 4.247 4.340 0.001 0.000 0.199 88 Q C 2.046 178.076 176.000 0.050 0.000 0.957 88 Q CA 1.165 57.119 55.803 0.253 0.000 0.857 88 Q CB -0.112 28.800 28.738 0.291 0.000 0.929 88 Q HN 0.679 nan 8.270 nan 0.000 0.453 89 K N 0.631 121.033 120.400 0.003 0.000 2.034 89 K HA -0.193 4.128 4.320 0.001 0.000 0.214 89 K C -0.906 175.602 176.600 -0.152 0.000 1.051 89 K CA 1.835 58.072 56.287 -0.082 0.000 0.931 89 K CB -0.559 31.905 32.500 -0.059 0.000 0.715 89 K HN 0.113 nan 8.250 nan 0.000 0.446 90 P HA -0.136 nan 4.420 nan 0.000 0.218 90 P C 0.852 177.938 177.300 -0.357 0.000 1.149 90 P CA 1.291 64.225 63.100 -0.276 0.000 0.817 90 P CB -0.058 31.431 31.700 -0.352 0.000 0.785 91 F N -0.525 119.251 119.950 -0.290 0.000 2.146 91 F HA -0.148 4.379 4.527 0.001 0.000 0.298 91 F C 2.424 177.959 175.800 -0.442 0.000 1.096 91 F CA 1.011 58.818 58.000 -0.321 0.000 1.275 91 F CB -1.371 37.393 39.000 -0.393 0.000 1.008 91 F HN -0.286 nan 8.300 nan 0.000 0.480 92 V N 0.021 119.655 119.914 -0.467 0.000 2.343 92 V HA -0.333 3.788 4.120 0.001 0.000 0.247 92 V C 2.558 178.559 176.094 -0.154 0.000 1.051 92 V CA 1.843 63.940 62.300 -0.339 0.000 1.036 92 V CB -1.388 30.271 31.823 -0.273 0.000 0.654 92 V HN 0.371 nan 8.190 nan 0.000 0.451 93 A N -0.008 122.711 122.820 -0.169 0.000 1.877 93 A HA -0.265 4.056 4.320 0.001 0.000 0.216 93 A C 2.357 179.851 177.584 -0.151 0.000 1.186 93 A CA 2.196 54.151 52.037 -0.137 0.000 0.620 93 A CB -0.511 18.403 19.000 -0.143 0.000 0.822 93 A HN 0.549 nan 8.150 nan 0.000 0.443 94 K N -1.213 119.048 120.400 -0.231 0.000 2.057 94 K HA -0.150 4.171 4.320 0.001 0.000 0.207 94 K C 0.420 176.810 176.600 -0.351 0.000 1.049 94 K CA 1.133 57.216 56.287 -0.340 0.000 0.931 94 K CB -0.196 31.991 32.500 -0.522 0.000 0.714 94 K HN 0.613 nan 8.250 nan 0.000 0.440 95 H N -0.501 118.558 119.070 -0.018 0.000 2.559 95 H HA 0.175 4.732 4.556 0.001 0.000 0.343 95 H C -0.264 175.069 175.328 0.008 0.000 1.209 95 H CA -0.563 55.500 56.048 0.024 0.000 1.287 95 H CB 1.267 31.084 29.762 0.092 0.000 1.650 95 H HN 0.068 nan 8.280 nan 0.000 0.567 96 N N 1.341 120.131 118.700 0.149 0.000 2.671 96 N HA 0.167 4.907 4.740 0.001 0.000 0.303 96 N C -0.284 175.266 175.510 0.066 0.000 1.351 96 N CA -0.011 53.081 53.050 0.070 0.000 0.991 96 N CB -0.059 38.456 38.487 0.046 0.000 1.307 96 N HN 0.457 nan 8.380 nan 0.000 0.512 97 I N -2.603 118.023 120.570 0.093 0.000 2.892 97 I HA 0.615 4.786 4.170 0.001 0.000 0.306 97 I C 0.454 176.634 176.117 0.105 0.000 1.078 97 I CA -1.073 60.283 61.300 0.095 0.000 1.032 97 I CB 1.875 39.937 38.000 0.103 0.000 1.229 97 I HN -0.087 nan 8.210 nan 0.000 0.435 98 S N 2.937 118.699 115.700 0.102 0.000 2.584 98 S HA 0.379 4.850 4.470 0.001 0.000 0.270 98 S C 1.191 175.879 174.600 0.147 0.000 1.346 98 S CA -0.066 58.190 58.200 0.094 0.000 1.018 98 S CB 1.453 64.702 63.200 0.081 0.000 0.899 98 S HN 1.010 nan 8.310 nan 0.000 0.542 99 A N 2.575 125.460 122.820 0.109 0.000 1.933 99 A HA 0.121 4.441 4.320 0.001 0.000 0.218 99 A C 2.210 179.919 177.584 0.208 0.000 1.175 99 A CA 1.645 53.773 52.037 0.151 0.000 0.628 99 A CB -1.778 17.262 19.000 0.068 0.000 0.814 99 A HN 1.144 nan 8.150 nan 0.000 0.444 100 G N -0.171 108.725 108.800 0.160 0.000 2.446 100 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 100 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 100 G C 1.171 176.203 174.900 0.220 0.000 1.168 100 G CA 1.272 46.472 45.100 0.166 0.000 0.771 100 G HN 0.451 nan 8.290 nan 0.000 0.551 101 D N -0.175 120.364 120.400 0.233 0.000 2.097 101 D HA -0.089 4.551 4.640 0.001 0.000 0.195 101 D C 1.971 178.498 176.300 0.378 0.000 0.989 101 D CA 0.461 54.660 54.000 0.332 0.000 0.827 101 D CB -0.413 40.554 40.800 0.277 0.000 0.966 101 D HN 0.265 nan 8.370 nan 0.000 0.456 102 F N 1.216 121.279 119.950 0.189 0.000 2.126 102 F HA -0.132 4.395 4.527 0.001 0.000 0.299 102 F C 2.166 178.072 175.800 0.176 0.000 1.096 102 F CA 1.103 59.203 58.000 0.165 0.000 1.255 102 F CB -0.225 38.849 39.000 0.125 0.000 0.997 102 F HN -0.106 nan 8.300 nan 0.000 0.479 103 I N -0.091 120.651 120.570 0.288 0.000 2.163 103 I HA -0.327 3.844 4.170 0.001 0.000 0.243 103 I C 2.356 178.529 176.117 0.093 0.000 1.085 103 I CA 1.169 62.582 61.300 0.189 0.000 1.347 103 I CB -0.544 37.590 38.000 0.224 0.000 1.044 103 I HN 0.210 nan 8.210 nan 0.000 0.408 104 Q N -0.167 119.746 119.800 0.188 0.000 2.123 104 Q HA -0.171 4.170 4.340 0.001 0.000 0.199 104 Q C 2.108 178.171 176.000 0.104 0.000 0.966 104 Q CA 1.484 57.420 55.803 0.222 0.000 0.845 104 Q CB -0.574 28.387 28.738 0.372 0.000 0.907 104 Q HN 0.442 nan 8.270 nan 0.000 0.439 105 F N 1.431 121.232 119.950 -0.248 0.000 2.102 105 F HA -0.153 4.374 4.527 0.001 0.000 0.298 105 F C 2.147 177.601 175.800 -0.577 0.000 1.105 105 F CA 1.393 58.884 58.000 -0.848 0.000 1.239 105 F CB -0.391 37.985 39.000 -1.039 0.000 0.991 105 F HN 0.049 nan 8.300 nan 0.000 0.474 106 A N 0.077 122.562 122.820 -0.557 0.000 1.933 106 A HA -0.016 4.305 4.320 0.001 0.000 0.218 106 A C 2.499 179.982 177.584 -0.167 0.000 1.175 106 A CA 1.564 53.317 52.037 -0.473 0.000 0.628 106 A CB -1.767 16.920 19.000 -0.522 0.000 0.814 106 A HN 0.500 nan 8.150 nan 0.000 0.444 107 G N -0.495 108.223 108.800 -0.136 0.000 2.418 107 G HA2 0.010 3.970 3.960 0.001 0.000 0.217 107 G HA3 0.010 3.970 3.960 0.001 0.000 0.217 107 G C 1.728 176.530 174.900 -0.162 0.000 1.158 107 G CA 1.419 46.471 45.100 -0.080 0.000 0.771 107 G HN 0.770 nan 8.290 nan 0.000 0.545 108 A N 0.041 122.731 122.820 -0.217 0.000 1.897 108 A HA 0.153 4.474 4.320 0.001 0.000 0.215 108 A C 2.597 179.978 177.584 -0.340 0.000 1.181 108 A CA 1.646 53.542 52.037 -0.236 0.000 0.620 108 A CB -0.584 18.296 19.000 -0.200 0.000 0.821 108 A HN 0.234 nan 8.150 nan 0.000 0.443 109 V N 0.110 119.714 119.914 -0.516 0.000 2.287 109 V HA -0.213 3.908 4.120 0.001 0.000 0.248 109 V C 2.833 178.727 176.094 -0.333 0.000 1.053 109 V CA 2.050 64.080 62.300 -0.450 0.000 1.027 109 V CB -1.507 29.977 31.823 -0.566 0.000 0.646 109 V HN 0.605 nan 8.190 nan 0.000 0.447 110 G N -0.284 108.263 108.800 -0.422 0.000 2.446 110 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 110 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 110 G C 1.683 176.290 174.900 -0.488 0.000 1.168 110 G CA 1.235 45.839 45.100 -0.827 0.000 0.771 110 G HN 0.379 nan 8.290 nan 0.000 0.551 111 V N 1.898 121.618 119.914 -0.323 0.000 2.469 111 V HA -0.201 3.920 4.120 0.001 0.000 0.251 111 V C 3.203 179.146 176.094 -0.252 0.000 1.064 111 V CA 2.280 64.424 62.300 -0.259 0.000 1.066 111 V CB -0.435 31.273 31.823 -0.192 0.000 0.667 111 V HN 0.634 nan 8.190 nan 0.000 0.461 112 S N 0.138 115.697 115.700 -0.234 0.000 2.474 112 S HA -0.182 4.288 4.470 0.001 0.000 0.235 112 S C 1.458 175.965 174.600 -0.154 0.000 0.997 112 S CA 1.664 59.756 58.200 -0.179 0.000 0.949 112 S CB -0.931 62.171 63.200 -0.164 0.000 0.766 112 S HN 0.768 nan 8.310 nan 0.000 0.517 113 N N 0.022 118.607 118.700 -0.191 0.000 2.494 113 N HA 0.122 4.863 4.740 0.001 0.000 0.182 113 N C -0.436 175.009 175.510 -0.109 0.000 1.076 113 N CA 0.265 53.225 53.050 -0.150 0.000 0.908 113 N CB -0.046 38.321 38.487 -0.199 0.000 0.967 113 N HN 0.360 nan 8.380 nan 0.000 0.449 114 c N 2.243 120.777 118.600 -0.111 0.000 2.347 114 c HA 0.339 4.910 4.570 0.001 0.000 0.353 114 c C -2.107 171.980 174.090 -0.006 0.000 1.273 114 c CA -1.829 54.472 56.329 -0.046 0.000 1.861 114 c CB 0.736 43.225 42.510 -0.034 0.000 2.420 114 c HN 0.173 nan 8.230 nan 0.000 0.542 115 P HA 0.212 nan 4.420 nan 0.000 0.265 115 P C 0.933 178.279 177.300 0.076 0.000 1.193 115 P CA 1.750 64.868 63.100 0.030 0.000 0.765 115 P CB 0.342 32.057 31.700 0.024 0.000 0.823 116 G N 1.549 110.395 108.800 0.076 0.000 2.199 116 G HA2 -0.180 3.780 3.960 0.001 0.000 0.254 116 G HA3 -0.180 3.780 3.960 0.001 0.000 0.254 116 G C 0.675 175.716 174.900 0.235 0.000 0.982 116 G CA -0.041 45.138 45.100 0.132 0.000 0.632 116 G HN 0.879 nan 8.290 nan 0.000 0.529 117 G N -0.998 107.868 108.800 0.110 0.000 2.553 117 G HA2 0.762 4.722 3.960 0.001 0.000 0.278 117 G HA3 0.762 4.722 3.960 0.001 0.000 0.278 117 G C 0.222 175.066 174.900 -0.094 0.000 1.349 117 G CA 0.756 45.797 45.100 -0.098 0.000 1.037 117 G HN 1.625 nan 8.290 nan 0.000 0.508 118 V N -3.634 116.166 119.914 -0.190 0.000 3.130 118 V HA 0.699 4.820 4.120 0.001 0.000 0.310 118 V C -0.539 175.498 176.094 -0.094 0.000 1.158 118 V CA -1.578 60.672 62.300 -0.083 0.000 1.029 118 V CB 2.001 33.813 31.823 -0.018 0.000 1.057 118 V HN 0.679 nan 8.190 nan 0.000 0.436 119 R N 1.740 122.204 120.500 -0.059 0.000 2.196 119 R HA 0.567 4.907 4.340 0.001 0.000 0.340 119 R C -0.737 175.536 176.300 -0.045 0.000 1.043 119 R CA -0.406 55.657 56.100 -0.062 0.000 0.883 119 R CB 1.131 31.405 30.300 -0.043 0.000 1.078 119 R HN 0.683 nan 8.270 nan 0.000 0.462 120 I N 5.619 126.156 120.570 -0.055 0.000 2.452 120 I HA 0.086 4.257 4.170 0.001 0.000 0.287 120 I C -1.795 174.338 176.117 0.027 0.000 1.079 120 I CA -1.900 59.379 61.300 -0.034 0.000 1.387 120 I CB 0.637 38.599 38.000 -0.063 0.000 1.404 120 I HN 0.202 nan 8.210 nan 0.000 0.522 121 P HA -0.084 nan 4.420 nan 0.000 0.263 121 P C -0.965 176.402 177.300 0.112 0.000 1.175 121 P CA 0.396 63.520 63.100 0.041 0.000 0.761 121 P CB 0.225 32.002 31.700 0.129 0.000 0.794 122 F N 4.742 124.579 119.950 -0.189 0.000 2.518 122 F HA 0.593 5.120 4.527 0.001 0.000 0.323 122 F C -1.516 174.080 175.800 -0.341 0.000 1.129 122 F CA -1.011 56.928 58.000 -0.102 0.000 0.920 122 F CB 0.827 39.822 39.000 -0.008 0.000 1.160 122 F HN 0.107 nan 8.300 nan 0.000 0.440 123 F N 6.394 125.705 119.950 -1.064 0.000 2.520 123 F HA 0.605 5.132 4.527 0.001 0.000 0.322 123 F C -0.937 174.248 175.800 -1.026 0.000 1.103 123 F CA -1.013 56.523 58.000 -0.772 0.000 0.926 123 F CB 1.918 40.686 39.000 -0.386 0.000 1.154 123 F HN 0.380 nan 8.300 nan 0.000 0.453 124 L N 2.223 123.188 121.223 -0.431 0.000 2.317 124 L HA 0.848 5.189 4.340 0.001 0.000 0.281 124 L C 0.326 177.146 176.870 -0.083 0.000 1.024 124 L CA 0.084 54.778 54.840 -0.243 0.000 0.810 124 L CB 1.602 43.608 42.059 -0.089 0.000 1.240 124 L HN 0.785 nan 8.230 nan 0.000 0.427 125 G N 2.816 111.595 108.800 -0.035 0.000 2.174 125 G HA2 -0.144 3.816 3.960 0.001 0.000 0.140 125 G HA3 -0.144 3.816 3.960 0.001 0.000 0.140 125 G C 0.123 175.024 174.900 0.002 0.000 1.031 125 G CA -0.490 44.606 45.100 -0.007 0.000 0.728 125 G HN 0.601 nan 8.290 nan 0.000 0.496 126 R N 1.608 122.114 120.500 0.010 0.000 2.522 126 R HA 0.358 4.699 4.340 0.001 0.000 0.284 126 R C -1.814 174.507 176.300 0.034 0.000 1.032 126 R CA -0.697 55.415 56.100 0.021 0.000 1.049 126 R CB 0.492 30.816 30.300 0.041 0.000 0.956 126 R HN 0.225 nan 8.270 nan 0.000 0.422 127 P HA 0.000 nan 4.420 nan 0.000 0.274 127 P C -0.785 176.543 177.300 0.047 0.000 1.246 127 P CA -0.329 62.792 63.100 0.035 0.000 0.795 127 P CB 0.552 32.271 31.700 0.033 0.000 1.006 128 D N -0.432 119.993 120.400 0.041 0.000 2.449 128 D HA 0.168 4.809 4.640 0.001 0.000 0.236 128 D C 0.545 176.888 176.300 0.072 0.000 1.149 128 D CA 0.474 54.498 54.000 0.040 0.000 0.878 128 D CB 0.181 40.991 40.800 0.017 0.000 1.198 128 D HN 0.391 nan 8.370 nan 0.000 0.446 129 A N 1.149 124.023 122.820 0.091 0.000 2.498 129 A HA 0.256 4.577 4.320 0.001 0.000 0.239 129 A C 1.129 178.876 177.584 0.272 0.000 1.068 129 A CA -0.268 51.883 52.037 0.191 0.000 0.766 129 A CB 0.309 19.467 19.000 0.263 0.000 1.003 129 A HN 0.508 nan 8.150 nan 0.000 0.497 130 V N -1.462 118.618 119.914 0.277 0.000 3.477 130 V HA 0.655 4.775 4.120 0.001 0.000 0.297 130 V C 0.455 176.653 176.094 0.173 0.000 1.433 130 V CA 0.608 63.057 62.300 0.248 0.000 1.052 130 V CB -0.998 30.905 31.823 0.134 0.000 0.895 130 V HN 1.687 nan 8.190 nan 0.000 0.438 131 A N 0.176 123.062 122.820 0.111 0.000 2.594 131 A HA 0.926 5.247 4.320 0.001 0.000 0.295 131 A C -0.249 177.089 177.584 -0.410 0.000 1.071 131 A CA -0.176 51.708 52.037 -0.255 0.000 0.685 131 A CB 1.278 20.221 19.000 -0.096 0.000 1.285 131 A HN 1.302 nan 8.150 nan 0.000 0.405 132 A N 0.665 123.048 122.820 -0.728 0.000 2.371 132 A HA 0.612 4.933 4.320 0.001 0.000 0.257 132 A C 0.832 178.400 177.584 -0.026 0.000 1.089 132 A CA 0.524 52.368 52.037 -0.322 0.000 0.794 132 A CB 0.088 18.908 19.000 -0.300 0.000 1.029 132 A HN 1.912 nan 8.150 nan 0.000 0.488 133 S N 2.077 117.850 115.700 0.121 0.000 2.558 133 S HA 0.284 4.755 4.470 0.001 0.000 0.288 133 S C -2.126 172.595 174.600 0.201 0.000 1.318 133 S CA -0.916 57.385 58.200 0.169 0.000 1.056 133 S CB -0.185 63.157 63.200 0.236 0.000 0.853 133 S HN 0.528 nan 8.310 nan 0.000 0.505 134 P HA 0.163 nan 4.420 nan 0.000 0.271 134 P C -0.300 176.845 177.300 -0.258 0.000 1.233 134 P CA -0.398 62.685 63.100 -0.027 0.000 0.789 134 P CB 0.375 32.044 31.700 -0.050 0.000 0.951 135 D N -0.007 119.969 120.400 -0.708 0.000 2.398 135 D HA 0.011 4.652 4.640 0.001 0.000 0.247 135 D C 0.635 176.517 176.300 -0.696 0.000 1.227 135 D CA 0.300 53.464 54.000 -1.393 0.000 0.980 135 D CB 0.060 39.896 40.800 -1.608 0.000 1.106 135 D HN 0.485 nan 8.370 nan 0.000 0.493 136 H N -0.302 118.551 119.070 -0.361 0.000 3.080 136 H HA -0.166 4.391 4.556 0.001 0.000 0.254 136 H C 1.049 176.309 175.328 -0.114 0.000 1.179 136 H CA 0.563 56.509 56.048 -0.170 0.000 1.144 136 H CB -1.594 28.090 29.762 -0.130 0.000 1.261 136 H HN 0.364 nan 8.280 nan 0.000 0.333 137 L N -0.137 121.045 121.223 -0.069 0.000 2.554 137 L HA 0.150 4.491 4.340 0.001 0.000 0.225 137 L C 0.787 177.615 176.870 -0.069 0.000 1.104 137 L CA 0.259 55.078 54.840 -0.036 0.000 0.866 137 L CB 0.646 42.690 42.059 -0.025 0.000 1.047 137 L HN -0.090 nan 8.230 nan 0.000 0.468 138 V N 1.393 121.244 119.914 -0.105 0.000 2.383 138 V HA 0.271 4.392 4.120 0.001 0.000 0.275 138 V C -2.026 174.022 176.094 -0.078 0.000 1.036 138 V CA -1.519 60.663 62.300 -0.197 0.000 0.889 138 V CB 1.029 32.676 31.823 -0.293 0.000 0.985 138 V HN -0.006 nan 8.190 nan 0.000 0.459 139 P HA 0.264 nan 4.420 nan 0.000 0.272 139 P C -0.413 176.869 177.300 -0.029 0.000 1.223 139 P CA -0.157 62.956 63.100 0.021 0.000 0.784 139 P CB 0.708 32.476 31.700 0.115 0.000 0.923 140 E N 2.725 122.813 120.200 -0.187 0.000 2.244 140 E HA 0.220 4.571 4.350 0.001 0.000 0.266 140 E C -1.727 174.617 176.600 -0.426 0.000 0.914 140 E CA -1.917 54.246 56.400 -0.395 0.000 0.794 140 E CB 1.399 30.562 29.700 -0.896 0.000 1.210 140 E HN 0.318 nan 8.360 nan 0.000 0.414 141 P HA -0.076 nan 4.420 nan 0.000 0.237 141 P C 0.504 177.785 177.300 -0.031 0.000 1.178 141 P CA 0.895 63.950 63.100 -0.075 0.000 0.766 141 P CB -0.083 31.658 31.700 0.068 0.000 0.876 142 F N -2.094 117.903 119.950 0.077 0.000 2.664 142 F HA 0.426 4.954 4.527 0.001 0.000 0.303 142 F C 0.047 175.876 175.800 0.049 0.000 1.092 142 F CA -1.374 56.660 58.000 0.056 0.000 1.305 142 F CB -0.932 38.099 39.000 0.051 0.000 1.054 142 F HN -0.323 nan 8.300 nan 0.000 0.565 143 D N 1.650 121.970 120.400 -0.133 0.000 2.339 143 D HA 0.142 4.782 4.640 0.001 0.000 0.245 143 D C 0.517 176.833 176.300 0.026 0.000 1.115 143 D CA 0.117 54.103 54.000 -0.024 0.000 0.917 143 D CB 1.468 42.216 40.800 -0.086 0.000 1.192 143 D HN 0.283 nan 8.370 nan 0.000 0.428 144 S N -0.138 115.587 115.700 0.042 0.000 2.600 144 S HA 0.105 4.576 4.470 0.001 0.000 0.265 144 S C 1.420 176.031 174.600 0.018 0.000 1.325 144 S CA -0.864 57.356 58.200 0.032 0.000 1.002 144 S CB 0.868 64.087 63.200 0.032 0.000 0.921 144 S HN 0.213 nan 8.310 nan 0.000 0.554 145 V N 1.333 121.253 119.914 0.010 0.000 2.287 145 V HA -0.184 3.937 4.120 0.001 0.000 0.248 145 V C 2.278 178.378 176.094 0.010 0.000 1.053 145 V CA 2.380 64.682 62.300 0.003 0.000 1.027 145 V CB -1.079 30.737 31.823 -0.012 0.000 0.646 145 V HN 0.859 nan 8.190 nan 0.000 0.447 146 D N -0.341 120.066 120.400 0.011 0.000 2.133 146 D HA -0.171 4.469 4.640 0.001 0.000 0.195 146 D C 2.415 178.726 176.300 0.018 0.000 0.997 146 D CA 1.844 55.851 54.000 0.012 0.000 0.840 146 D CB -0.414 40.393 40.800 0.011 0.000 0.947 146 D HN 0.417 nan 8.370 nan 0.000 0.452 147 S N -0.299 115.413 115.700 0.020 0.000 2.348 147 S HA -0.116 4.355 4.470 0.001 0.000 0.221 147 S C 2.150 176.767 174.600 0.029 0.000 1.033 147 S CA 0.786 58.999 58.200 0.022 0.000 1.010 147 S CB -0.321 62.892 63.200 0.022 0.000 0.891 147 S HN 0.185 nan 8.310 nan 0.000 0.442 148 I N 1.338 121.925 120.570 0.028 0.000 2.179 148 I HA -0.190 3.981 4.170 0.001 0.000 0.242 148 I C 2.245 178.397 176.117 0.057 0.000 1.088 148 I CA 1.213 62.538 61.300 0.043 0.000 1.357 148 I CB -0.390 37.631 38.000 0.035 0.000 1.051 148 I HN 0.315 nan 8.210 nan 0.000 0.409 149 L N 0.383 121.633 121.223 0.044 0.000 2.131 149 L HA -0.183 4.157 4.340 0.001 0.000 0.210 149 L C 2.796 179.700 176.870 0.055 0.000 1.092 149 L CA 1.190 56.058 54.840 0.048 0.000 0.759 149 L CB -0.718 41.358 42.059 0.028 0.000 0.903 149 L HN 0.257 nan 8.230 nan 0.000 0.435 150 A N 0.125 122.971 122.820 0.043 0.000 1.929 150 A HA -0.204 4.116 4.320 0.001 0.000 0.216 150 A C 2.346 179.961 177.584 0.052 0.000 1.176 150 A CA 1.489 53.549 52.037 0.037 0.000 0.628 150 A CB -0.365 18.649 19.000 0.023 0.000 0.816 150 A HN 0.271 nan 8.150 nan 0.000 0.444 151 R N -0.454 120.084 120.500 0.063 0.000 2.062 151 R HA -0.049 4.291 4.340 0.001 0.000 0.231 151 R C 2.066 178.448 176.300 0.137 0.000 1.136 151 R CA 2.109 58.257 56.100 0.080 0.000 0.948 151 R CB -0.535 29.811 30.300 0.077 0.000 0.845 151 R HN 0.389 nan 8.270 nan 0.000 0.430 152 M N -0.267 119.441 119.600 0.178 0.000 2.149 152 M HA -0.012 4.468 4.480 0.001 0.000 0.261 152 M C 2.228 178.695 176.300 0.278 0.000 1.064 152 M CA 1.905 57.388 55.300 0.305 0.000 1.102 152 M CB -1.458 31.297 32.600 0.257 0.000 1.369 152 M HN 0.452 nan 8.290 nan 0.000 0.408 153 G N -0.116 108.778 108.800 0.156 0.000 2.422 153 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 153 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 153 G C 1.214 176.147 174.900 0.054 0.000 1.146 153 G CA 1.313 46.469 45.100 0.094 0.000 0.769 153 G HN 0.473 nan 8.290 nan 0.000 0.547 154 D N 0.584 121.018 120.400 0.056 0.000 2.178 154 D HA 0.026 4.667 4.640 0.001 0.000 0.201 154 D C 2.528 178.842 176.300 0.024 0.000 0.980 154 D CA 1.314 55.325 54.000 0.017 0.000 0.842 154 D CB -0.197 40.607 40.800 0.007 0.000 0.948 154 D HN 0.261 nan 8.370 nan 0.000 0.472 155 A N -1.306 121.578 122.820 0.107 0.000 2.169 155 A HA 0.465 4.785 4.320 0.001 0.000 0.212 155 A C 1.792 179.369 177.584 -0.011 0.000 1.153 155 A CA 1.029 53.187 52.037 0.202 0.000 0.756 155 A CB -0.040 19.166 19.000 0.344 0.000 0.813 155 A HN 0.440 nan 8.150 nan 0.000 0.471 156 G N -2.367 106.347 108.800 -0.144 0.000 2.198 156 G HA2 -0.109 3.852 3.960 0.001 0.000 0.156 156 G HA3 -0.109 3.852 3.960 0.001 0.000 0.156 156 G C -0.132 174.521 174.900 -0.411 0.000 1.012 156 G CA -0.354 44.577 45.100 -0.282 0.000 0.692 156 G HN 0.262 nan 8.290 nan 0.000 0.492 157 F N 2.770 122.758 119.950 0.063 0.000 2.408 157 F HA 0.613 5.140 4.527 0.001 0.000 0.344 157 F C 1.237 177.028 175.800 -0.015 0.000 1.112 157 F CA -0.257 57.758 58.000 0.025 0.000 1.096 157 F CB 1.714 40.734 39.000 0.034 0.000 1.129 157 F HN 0.193 nan 8.300 nan 0.000 0.486 158 S N 2.671 118.444 115.700 0.122 0.000 2.600 158 S HA 0.256 4.726 4.470 0.001 0.000 0.265 158 S C -2.034 172.536 174.600 -0.050 0.000 1.325 158 S CA -1.050 57.154 58.200 0.006 0.000 1.002 158 S CB 1.252 64.417 63.200 -0.058 0.000 0.921 158 S HN 0.372 nan 8.310 nan 0.000 0.554 159 P HA -0.113 nan 4.420 nan 0.000 0.216 159 P C 1.795 178.963 177.300 -0.221 0.000 1.150 159 P CA 1.396 64.442 63.100 -0.090 0.000 0.837 159 P CB -0.382 31.285 31.700 -0.055 0.000 0.786 160 V N -1.989 117.702 119.914 -0.373 0.000 2.427 160 V HA -0.214 3.907 4.120 0.001 0.000 0.248 160 V C 1.950 177.244 176.094 -1.333 0.000 1.051 160 V CA 1.694 63.544 62.300 -0.751 0.000 1.048 160 V CB -1.636 29.740 31.823 -0.744 0.000 0.666 160 V HN 0.080 nan 8.190 nan 0.000 0.456 161 E N 0.638 120.262 120.200 -0.961 0.000 2.153 161 E HA -0.127 4.224 4.350 0.001 0.000 0.194 161 E C 2.291 178.726 176.600 -0.276 0.000 0.988 161 E CA 1.561 57.637 56.400 -0.540 0.000 0.811 161 E CB -0.270 29.434 29.700 0.007 0.000 0.746 161 E HN 0.603 nan 8.360 nan 0.000 0.466 162 V N 0.752 120.531 119.914 -0.225 0.000 2.295 162 V HA -0.246 3.875 4.120 0.001 0.000 0.246 162 V C 2.336 178.387 176.094 -0.071 0.000 1.049 162 V CA 1.356 63.569 62.300 -0.145 0.000 1.024 162 V CB -0.438 31.352 31.823 -0.054 0.000 0.648 162 V HN 0.140 nan 8.190 nan 0.000 0.447 163 V N -1.150 118.724 119.914 -0.066 0.000 2.287 163 V HA -0.261 3.859 4.120 0.001 0.000 0.248 163 V C 2.308 178.498 176.094 0.160 0.000 1.053 163 V CA 2.082 64.433 62.300 0.084 0.000 1.027 163 V CB -0.766 31.093 31.823 0.059 0.000 0.646 163 V HN 0.616 nan 8.190 nan 0.000 0.447 164 W N -0.171 121.152 121.300 0.039 0.000 2.358 164 W HA -0.070 4.591 4.660 0.001 0.000 0.303 164 W C 2.313 178.943 176.519 0.185 0.000 1.208 164 W CA 0.665 58.055 57.345 0.075 0.000 1.274 164 W CB -1.424 28.075 29.460 0.065 0.000 1.138 164 W HN 0.239 nan 8.180 nan 0.000 0.515 165 L N -0.318 121.063 121.223 0.263 0.000 2.131 165 L HA -0.170 4.171 4.340 0.001 0.000 0.210 165 L C 2.181 179.121 176.870 0.117 0.000 1.092 165 L CA 0.899 55.832 54.840 0.155 0.000 0.759 165 L CB -0.816 41.119 42.059 -0.207 0.000 0.903 165 L HN -0.116 nan 8.230 nan 0.000 0.435 166 L N -0.463 120.746 121.223 -0.023 0.000 2.610 166 L HA -0.022 4.318 4.340 0.001 0.000 0.232 166 L C 2.474 179.152 176.870 -0.320 0.000 1.149 166 L CA 0.045 54.713 54.840 -0.287 0.000 0.872 166 L CB -0.422 41.511 42.059 -0.210 0.000 0.992 166 L HN 0.195 nan 8.230 nan 0.000 0.447 167 A N 0.055 122.895 122.820 0.033 0.000 2.131 167 A HA -0.208 4.113 4.320 0.001 0.000 0.220 167 A C 2.480 179.815 177.584 -0.416 0.000 1.158 167 A CA 1.662 53.595 52.037 -0.173 0.000 0.665 167 A CB -0.438 18.512 19.000 -0.083 0.000 0.795 167 A HN 0.553 nan 8.150 nan 0.000 0.460 168 S N -0.454 115.096 115.700 -0.250 0.000 2.400 168 S HA -0.260 4.211 4.470 0.001 0.000 0.232 168 S C 1.528 176.045 174.600 -0.138 0.000 1.025 168 S CA 1.455 59.594 58.200 -0.100 0.000 0.993 168 S CB -1.083 62.197 63.200 0.133 0.000 0.808 168 S HN 0.801 nan 8.310 nan 0.000 0.478 169 H N 0.437 119.134 119.070 -0.621 0.000 2.563 169 H HA 0.170 4.726 4.556 0.001 0.000 0.272 169 H C 1.999 176.876 175.328 -0.753 0.000 1.005 169 H CA 0.511 56.108 56.048 -0.752 0.000 1.171 169 H CB 0.041 28.910 29.762 -1.488 0.000 1.351 169 H HN 0.501 nan 8.280 nan 0.000 0.602 170 S N 0.966 116.339 115.700 -0.545 0.000 2.481 170 S HA -0.021 4.449 4.470 0.001 0.000 0.231 170 S C 1.023 175.493 174.600 -0.216 0.000 0.996 170 S CA 0.279 58.289 58.200 -0.318 0.000 0.942 170 S CB -0.039 62.915 63.200 -0.410 0.000 0.768 170 S HN 0.461 nan 8.310 nan 0.000 0.520 171 I N -0.721 119.709 120.570 -0.233 0.000 2.862 171 I HA 0.794 4.965 4.170 0.001 0.000 0.285 171 I C -0.636 175.053 176.117 -0.713 0.000 1.339 171 I CA -0.813 60.273 61.300 -0.357 0.000 1.002 171 I CB 0.968 38.911 38.000 -0.095 0.000 1.618 171 I HN 0.088 nan 8.210 nan 0.000 0.593 172 A N 2.786 125.188 122.820 -0.696 0.000 2.599 172 A HA 0.971 5.292 4.320 0.001 0.000 0.294 172 A C -1.361 175.777 177.584 -0.744 0.000 1.055 172 A CA -0.118 51.559 52.037 -0.599 0.000 0.683 172 A CB 1.595 20.425 19.000 -0.282 0.000 1.278 172 A HN 1.055 nan 8.150 nan 0.000 0.412 173 A N -0.220 122.156 122.820 -0.740 0.000 2.593 173 A HA 1.027 5.347 4.320 0.001 0.000 0.290 173 A C -0.420 176.756 177.584 -0.680 0.000 1.126 173 A CA -0.067 51.496 52.037 -0.789 0.000 0.695 173 A CB 1.123 19.930 19.000 -0.322 0.000 1.290 173 A HN 2.602 nan 8.150 nan 0.000 0.414 174 A N -0.199 122.334 122.820 -0.479 0.000 2.342 174 A HA 0.677 4.997 4.320 0.001 0.000 0.323 174 A C -0.611 176.942 177.584 -0.052 0.000 1.125 174 A CA -0.446 51.504 52.037 -0.145 0.000 0.785 174 A CB 0.781 19.817 19.000 0.062 0.000 1.221 174 A HN 0.624 nan 8.150 nan 0.000 0.463 175 D N 0.607 121.008 120.400 0.001 0.000 2.454 175 D HA 0.068 4.709 4.640 0.001 0.000 0.219 175 D C 0.903 177.230 176.300 0.045 0.000 1.081 175 D CA 0.560 54.570 54.000 0.017 0.000 0.867 175 D CB 0.560 41.368 40.800 0.014 0.000 1.054 175 D HN 0.495 nan 8.370 nan 0.000 0.500 176 K N 0.510 120.953 120.400 0.070 0.000 2.399 176 K HA 0.171 4.492 4.320 0.001 0.000 0.196 176 K C 2.003 178.667 176.600 0.105 0.000 1.103 176 K CA 0.117 56.455 56.287 0.085 0.000 0.986 176 K CB 0.898 33.456 32.500 0.097 0.000 0.952 176 K HN -0.042 nan 8.250 nan 0.000 0.541 177 V N 1.751 121.742 119.914 0.129 0.000 2.261 177 V HA -0.173 3.947 4.120 0.001 0.000 0.246 177 V C 0.757 176.918 176.094 0.113 0.000 1.047 177 V CA 1.715 64.105 62.300 0.149 0.000 1.015 177 V CB -0.185 31.756 31.823 0.195 0.000 0.642 177 V HN 0.262 nan 8.190 nan 0.000 0.446 178 D N -0.445 120.013 120.400 0.097 0.000 2.420 178 D HA 0.237 4.877 4.640 0.001 0.000 0.255 178 D C -2.058 174.275 176.300 0.055 0.000 1.185 178 D CA -2.246 51.796 54.000 0.069 0.000 0.904 178 D CB 1.897 42.742 40.800 0.076 0.000 1.102 178 D HN 0.122 nan 8.370 nan 0.000 0.534 179 P HA -0.080 nan 4.420 nan 0.000 0.234 179 P C 1.155 178.473 177.300 0.030 0.000 1.167 179 P CA 0.502 63.624 63.100 0.038 0.000 0.763 179 P CB 0.134 31.855 31.700 0.036 0.000 0.835 180 S N 0.374 116.091 115.700 0.029 0.000 2.453 180 S HA -0.052 4.419 4.470 0.001 0.000 0.231 180 S C 1.305 175.922 174.600 0.028 0.000 1.005 180 S CA 0.365 58.581 58.200 0.025 0.000 0.949 180 S CB -1.142 62.072 63.200 0.022 0.000 0.774 180 S HN 0.341 nan 8.310 nan 0.000 0.510 181 I N -1.093 119.497 120.570 0.034 0.000 2.944 181 I HA 0.475 4.645 4.170 0.001 0.000 0.334 181 I C -3.026 173.105 176.117 0.024 0.000 1.420 181 I CA -2.548 58.771 61.300 0.032 0.000 0.856 181 I CB 0.955 38.982 38.000 0.045 0.000 2.091 181 I HN -0.137 nan 8.210 nan 0.000 0.571 182 P HA 0.115 nan 4.420 nan 0.000 0.267 182 P C 1.015 178.312 177.300 -0.005 0.000 1.200 182 P CA 1.169 64.275 63.100 0.010 0.000 0.772 182 P CB 0.902 32.610 31.700 0.014 0.000 0.855 183 G N 1.174 109.958 108.800 -0.026 0.000 2.147 183 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 183 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 183 G C 0.088 174.950 174.900 -0.063 0.000 1.005 183 G CA 0.107 45.181 45.100 -0.042 0.000 0.713 183 G HN 0.661 nan 8.290 nan 0.000 0.515 184 T N 3.404 117.915 114.554 -0.072 0.000 2.749 184 T HA 0.515 4.866 4.350 0.001 0.000 0.295 184 T C -1.660 172.932 174.700 -0.180 0.000 0.936 184 T CA -0.544 61.514 62.100 -0.070 0.000 1.060 184 T CB 2.190 71.053 68.868 -0.007 0.000 0.904 184 T HN 0.275 nan 8.240 nan 0.000 0.500 185 P HA 0.265 nan 4.420 nan 0.000 0.276 185 P C 0.084 177.278 177.300 -0.176 0.000 1.252 185 P CA -0.607 62.322 63.100 -0.284 0.000 0.802 185 P CB 0.735 32.343 31.700 -0.155 0.000 1.035 186 F N -0.197 119.714 119.950 -0.064 0.000 2.664 186 F HA 0.079 4.606 4.527 0.001 0.000 0.296 186 F C 1.224 177.087 175.800 0.104 0.000 1.125 186 F CA 0.528 58.543 58.000 0.024 0.000 1.444 186 F CB -0.473 38.514 39.000 -0.022 0.000 1.114 186 F HN 0.299 nan 8.300 nan 0.000 0.576 187 D N -2.448 118.054 120.400 0.171 0.000 2.579 187 D HA 0.163 4.803 4.640 0.001 0.000 0.257 187 D C 0.583 176.895 176.300 0.020 0.000 1.176 187 D CA -0.302 53.759 54.000 0.102 0.000 0.914 187 D CB 0.760 41.631 40.800 0.118 0.000 1.431 187 D HN -0.149 nan 8.370 nan 0.000 0.454 188 S N -1.319 114.382 115.700 0.002 0.000 2.607 188 S HA 0.058 4.528 4.470 0.001 0.000 0.224 188 S C 0.755 175.362 174.600 0.010 0.000 0.969 188 S CA 0.684 58.887 58.200 0.006 0.000 0.927 188 S CB -0.984 62.223 63.200 0.012 0.000 0.772 188 S HN 0.760 nan 8.310 nan 0.000 0.533 189 T N -1.175 113.376 114.554 -0.005 0.000 3.504 189 T HA 0.426 4.777 4.350 0.001 0.000 0.286 189 T C -2.302 172.379 174.700 -0.031 0.000 1.530 189 T CA -1.347 60.751 62.100 -0.003 0.000 1.652 189 T CB 1.396 70.268 68.868 0.007 0.000 0.895 189 T HN 0.029 nan 8.240 nan 0.000 0.674 190 P HA 0.007 nan 4.420 nan 0.000 0.237 190 P C 0.648 177.927 177.300 -0.035 0.000 1.178 190 P CA 0.605 63.633 63.100 -0.121 0.000 0.766 190 P CB 0.225 31.841 31.700 -0.141 0.000 0.876 191 Q N -0.446 119.376 119.800 0.038 0.000 2.198 191 Q HA 0.232 4.573 4.340 0.001 0.000 0.209 191 Q C -0.288 175.743 176.000 0.051 0.000 0.848 191 Q CA 0.017 55.869 55.803 0.082 0.000 0.974 191 Q CB 1.175 29.950 28.738 0.061 0.000 1.115 191 Q HN 0.083 nan 8.270 nan 0.000 0.494 192 V N 1.001 120.935 119.914 0.033 0.000 2.577 192 V HA 0.260 4.380 4.120 0.001 0.000 0.303 192 V C -0.967 175.155 176.094 0.046 0.000 1.042 192 V CA -0.864 61.462 62.300 0.042 0.000 0.872 192 V CB 1.587 33.425 31.823 0.023 0.000 0.998 192 V HN 0.156 nan 8.190 nan 0.000 0.423 193 F N 6.729 126.627 119.950 -0.086 0.000 2.462 193 F HA 0.533 5.060 4.527 0.001 0.000 0.354 193 F C 0.138 175.882 175.800 -0.093 0.000 1.192 193 F CA -0.408 57.515 58.000 -0.129 0.000 1.173 193 F CB -0.247 38.662 39.000 -0.151 0.000 1.402 193 F HN 0.775 nan 8.300 nan 0.000 0.595 194 D N 0.805 120.961 120.400 -0.405 0.000 2.752 194 D HA 0.200 4.841 4.640 0.001 0.000 0.313 194 D C 0.013 176.159 176.300 -0.258 0.000 1.225 194 D CA -0.404 53.433 54.000 -0.271 0.000 0.976 194 D CB 0.810 41.541 40.800 -0.116 0.000 1.443 194 D HN 0.117 nan 8.370 nan 0.000 0.515 195 S N -1.246 114.375 115.700 -0.132 0.000 2.631 195 S HA -0.054 4.417 4.470 0.001 0.000 0.217 195 S C 1.078 175.675 174.600 -0.005 0.000 0.958 195 S CA -0.077 58.123 58.200 0.001 0.000 0.920 195 S CB -0.158 63.027 63.200 -0.025 0.000 0.776 195 S HN 0.342 nan 8.310 nan 0.000 0.517 196 Q N 0.929 120.677 119.800 -0.086 0.000 2.124 196 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 196 Q C 1.521 177.478 176.000 -0.071 0.000 0.977 196 Q CA 1.187 56.920 55.803 -0.118 0.000 0.850 196 Q CB -0.709 27.945 28.738 -0.142 0.000 0.901 196 Q HN 0.735 nan 8.270 nan 0.000 0.429 197 F N 0.459 120.263 119.950 -0.244 0.000 2.126 197 F HA -0.232 4.296 4.527 0.001 0.000 0.299 197 F C 1.725 177.336 175.800 -0.314 0.000 1.096 197 F CA 1.319 59.126 58.000 -0.321 0.000 1.255 197 F CB -0.455 38.208 39.000 -0.562 0.000 0.997 197 F HN -0.016 nan 8.300 nan 0.000 0.479 198 F N -0.023 119.746 119.950 -0.303 0.000 2.259 198 F HA -0.078 4.450 4.527 0.001 0.000 0.298 198 F C 2.263 178.025 175.800 -0.064 0.000 1.088 198 F CA 1.001 58.760 58.000 -0.402 0.000 1.358 198 F CB -0.505 38.235 39.000 -0.434 0.000 1.040 198 F HN -0.047 nan 8.300 nan 0.000 0.505 199 I N -0.003 120.627 120.570 0.101 0.000 2.193 199 I HA -0.229 3.942 4.170 0.001 0.000 0.240 199 I C 2.077 178.205 176.117 0.019 0.000 1.084 199 I CA 1.534 62.928 61.300 0.158 0.000 1.365 199 I CB -0.375 37.664 38.000 0.064 0.000 1.064 199 I HN 0.099 nan 8.210 nan 0.000 0.410 200 E N 0.159 120.305 120.200 -0.089 0.000 2.216 200 E HA -0.144 4.206 4.350 0.001 0.000 0.192 200 E C 2.066 178.592 176.600 -0.122 0.000 0.988 200 E CA 1.588 57.909 56.400 -0.132 0.000 0.834 200 E CB -0.049 29.574 29.700 -0.128 0.000 0.772 200 E HN 0.575 nan 8.360 nan 0.000 0.479 201 T N -0.896 113.561 114.554 -0.162 0.000 2.962 201 T HA -0.181 4.170 4.350 0.001 0.000 0.270 201 T C 1.886 176.509 174.700 -0.128 0.000 1.088 201 T CA 0.900 62.910 62.100 -0.150 0.000 1.127 201 T CB -0.024 68.713 68.868 -0.219 0.000 0.883 201 T HN -0.053 nan 8.240 nan 0.000 0.493 202 Q N 0.320 120.083 119.800 -0.063 0.000 2.378 202 Q HA 0.304 4.645 4.340 0.001 0.000 0.205 202 Q C 0.456 176.353 176.000 -0.171 0.000 0.954 202 Q CA 0.205 55.941 55.803 -0.112 0.000 0.901 202 Q CB -0.541 28.185 28.738 -0.020 0.000 0.981 202 Q HN 0.622 nan 8.270 nan 0.000 0.483 203 L N 1.623 122.768 121.223 -0.132 0.000 2.461 203 L HA 0.094 4.434 4.340 0.001 0.000 0.272 203 L C 0.272 177.116 176.870 -0.043 0.000 1.197 203 L CA -0.257 54.536 54.840 -0.078 0.000 0.836 203 L CB 0.387 42.422 42.059 -0.039 0.000 1.105 203 L HN 0.002 nan 8.230 nan 0.000 0.477 204 K N 1.829 122.223 120.400 -0.009 0.000 2.472 204 K HA 0.076 4.397 4.320 0.001 0.000 0.280 204 K C 0.471 177.089 176.600 0.030 0.000 1.028 204 K CA -0.150 56.137 56.287 0.001 0.000 1.045 204 K CB 0.101 32.598 32.500 -0.006 0.000 0.902 204 K HN 0.781 nan 8.250 nan 0.000 0.478 205 G N 2.440 111.248 108.800 0.012 0.000 2.432 205 G HA2 -0.042 3.918 3.960 0.001 0.000 0.239 205 G HA3 -0.042 3.918 3.960 0.001 0.000 0.239 205 G C 0.297 175.165 174.900 -0.053 0.000 1.291 205 G CA -0.394 44.691 45.100 -0.025 0.000 0.863 205 G HN 0.723 nan 8.290 nan 0.000 0.560 206 R N 0.552 121.013 120.500 -0.065 0.000 2.383 206 R HA 0.242 4.583 4.340 0.001 0.000 0.205 206 R C 0.021 176.260 176.300 -0.100 0.000 0.875 206 R CA 0.150 56.216 56.100 -0.057 0.000 1.039 206 R CB 0.224 30.522 30.300 -0.002 0.000 1.267 206 R HN 0.526 nan 8.270 nan 0.000 0.635 207 L N -3.330 117.800 121.223 -0.156 0.000 2.600 207 L HA 0.588 4.928 4.340 0.001 0.000 0.257 207 L C -1.148 175.575 176.870 -0.245 0.000 1.048 207 L CA -1.084 53.680 54.840 -0.126 0.000 0.869 207 L CB 0.840 42.898 42.059 -0.003 0.000 1.482 207 L HN -0.300 nan 8.230 nan 0.000 0.408 208 F N 1.069 121.043 119.950 0.040 0.000 2.427 208 F HA 0.629 5.157 4.527 0.001 0.000 0.346 208 F C -1.413 174.413 175.800 0.044 0.000 1.120 208 F CA -1.373 56.653 58.000 0.043 0.000 1.033 208 F CB 1.559 40.580 39.000 0.035 0.000 1.126 208 F HN 0.469 nan 8.300 nan 0.000 0.462 209 P HA 0.017 nan 4.420 nan 0.000 0.223 209 P C 0.679 178.054 177.300 0.124 0.000 1.151 209 P CA 0.991 64.174 63.100 0.139 0.000 0.787 209 P CB 0.559 32.329 31.700 0.117 0.000 0.788 210 G N -0.253 108.632 108.800 0.142 0.000 3.387 210 G HA2 0.353 4.314 3.960 0.001 0.000 0.194 210 G HA3 0.353 4.314 3.960 0.001 0.000 0.194 210 G C -0.271 174.671 174.900 0.069 0.000 1.417 210 G CA 0.353 45.507 45.100 0.089 0.000 0.777 210 G HN 0.261 nan 8.290 nan 0.000 0.721 211 T N -2.005 112.557 114.554 0.014 0.000 2.824 211 T HA 0.555 4.905 4.350 0.001 0.000 0.277 211 T C 0.957 175.520 174.700 -0.228 0.000 0.975 211 T CA 0.478 62.541 62.100 -0.062 0.000 0.966 211 T CB 1.652 70.481 68.868 -0.066 0.000 1.054 211 T HN 0.953 nan 8.240 nan 0.000 0.533 212 A N 0.111 122.712 122.820 -0.365 0.000 2.390 212 A HA 0.270 4.591 4.320 0.001 0.000 0.232 212 A C 0.970 178.110 177.584 -0.740 0.000 1.233 212 A CA 0.118 51.638 52.037 -0.862 0.000 0.907 212 A CB -0.181 18.549 19.000 -0.451 0.000 0.967 212 A HN 0.863 nan 8.150 nan 0.000 0.512 213 D N -0.548 119.618 120.400 -0.389 0.000 2.696 213 D HA 0.073 4.714 4.640 0.001 0.000 0.269 213 D C -0.826 175.381 176.300 -0.156 0.000 1.319 213 D CA -0.460 53.399 54.000 -0.235 0.000 0.826 213 D CB -0.688 40.026 40.800 -0.144 0.000 1.086 213 D HN 0.065 nan 8.370 nan 0.000 0.481 214 N N 1.397 120.002 118.700 -0.158 0.000 2.434 214 N HA 0.086 4.826 4.740 0.001 0.000 0.272 214 N C -0.082 175.430 175.510 0.004 0.000 1.040 214 N CA -0.354 52.669 53.050 -0.046 0.000 0.956 214 N CB 2.168 40.656 38.487 0.002 0.000 1.108 214 N HN 0.196 nan 8.380 nan 0.000 0.481 215 K N 0.568 120.975 120.400 0.013 0.000 2.401 215 K HA 0.140 4.461 4.320 0.001 0.000 0.278 215 K C 0.927 177.632 176.600 0.174 0.000 1.018 215 K CA 0.566 56.870 56.287 0.029 0.000 0.981 215 K CB 0.178 32.625 32.500 -0.087 0.000 0.933 215 K HN 0.757 nan 8.250 nan 0.000 0.477 216 G N 2.507 111.446 108.800 0.232 0.000 2.179 216 G HA2 -0.299 3.661 3.960 0.001 0.000 0.260 216 G HA3 -0.299 3.661 3.960 0.001 0.000 0.260 216 G C -0.122 174.897 174.900 0.199 0.000 0.977 216 G CA 0.535 45.812 45.100 0.295 0.000 0.641 216 G HN 0.668 nan 8.290 nan 0.000 0.533 217 E N 0.302 120.609 120.200 0.178 0.000 2.179 217 E HA 0.733 5.084 4.350 0.001 0.000 0.275 217 E C 0.269 177.018 176.600 0.248 0.000 0.945 217 E CA -0.166 56.359 56.400 0.208 0.000 0.792 217 E CB 1.299 31.132 29.700 0.222 0.000 1.125 217 E HN 0.699 nan 8.360 nan 0.000 0.397 218 A N 3.712 126.655 122.820 0.206 0.000 2.313 218 A HA 0.378 4.699 4.320 0.001 0.000 0.323 218 A C -0.457 177.126 177.584 -0.001 0.000 1.133 218 A CA -0.672 51.428 52.037 0.105 0.000 0.847 218 A CB 1.155 20.142 19.000 -0.021 0.000 1.308 218 A HN 0.735 nan 8.150 nan 0.000 0.475 219 Q N 0.431 120.026 119.800 -0.341 0.000 2.395 219 Q HA 0.290 4.630 4.340 0.001 0.000 0.271 219 Q C 0.171 176.037 176.000 -0.222 0.000 1.026 219 Q CA 0.270 55.683 55.803 -0.651 0.000 0.900 219 Q CB 0.740 29.100 28.738 -0.630 0.000 1.266 219 Q HN 0.682 nan 8.270 nan 0.000 0.430 220 S N 1.346 116.942 115.700 -0.173 0.000 2.651 220 S HA 0.417 4.887 4.470 0.001 0.000 0.291 220 S C -1.964 172.627 174.600 -0.014 0.000 1.141 220 S CA -1.856 56.326 58.200 -0.030 0.000 1.027 220 S CB 0.939 64.153 63.200 0.024 0.000 1.043 220 S HN 0.436 nan 8.310 nan 0.000 0.530 221 P HA 0.276 nan 4.420 nan 0.000 0.251 221 P C -0.493 176.910 177.300 0.172 0.000 1.223 221 P CA 0.323 63.493 63.100 0.117 0.000 0.796 221 P CB 0.086 31.833 31.700 0.077 0.000 1.068 222 L N -0.437 120.837 121.223 0.086 0.000 2.455 222 L HA 0.330 4.670 4.340 0.001 0.000 0.264 222 L C 1.387 178.299 176.870 0.071 0.000 0.968 222 L CA -0.714 54.179 54.840 0.089 0.000 0.827 222 L CB 2.393 44.468 42.059 0.026 0.000 1.317 222 L HN -0.368 nan 8.230 nan 0.000 0.407 223 Q N 1.917 121.761 119.800 0.074 0.000 2.234 223 Q HA -0.076 4.265 4.340 0.001 0.000 0.206 223 Q C 1.516 177.551 176.000 0.057 0.000 0.980 223 Q CA 2.057 57.899 55.803 0.065 0.000 0.869 223 Q CB 0.018 28.792 28.738 0.060 0.000 0.912 223 Q HN 0.862 nan 8.270 nan 0.000 0.436 224 G N -0.240 108.590 108.800 0.049 0.000 3.262 224 G HA2 0.066 4.027 3.960 0.001 0.000 0.228 224 G HA3 0.066 4.027 3.960 0.001 0.000 0.228 224 G C -0.392 174.529 174.900 0.035 0.000 1.197 224 G CA 0.049 45.172 45.100 0.038 0.000 0.819 224 G HN 0.360 nan 8.290 nan 0.000 0.531 225 E N -0.435 119.796 120.200 0.052 0.000 2.366 225 E HA 0.555 4.906 4.350 0.001 0.000 0.278 225 E C -1.648 175.017 176.600 0.109 0.000 0.923 225 E CA -0.903 55.538 56.400 0.069 0.000 0.761 225 E CB 2.168 31.906 29.700 0.063 0.000 1.231 225 E HN 0.017 nan 8.360 nan 0.000 0.443 226 I N 2.601 123.271 120.570 0.166 0.000 2.648 226 I HA 0.537 4.708 4.170 0.001 0.000 0.304 226 I C -1.002 175.297 176.117 0.303 0.000 1.009 226 I CA -0.950 60.484 61.300 0.224 0.000 1.114 226 I CB 1.350 39.489 38.000 0.232 0.000 1.293 226 I HN 0.552 nan 8.210 nan 0.000 0.449 227 R N 7.276 127.912 120.500 0.227 0.000 2.480 227 R HA 0.532 4.872 4.340 0.001 0.000 0.306 227 R C -1.640 174.742 176.300 0.137 0.000 0.958 227 R CA -0.695 55.505 56.100 0.167 0.000 0.861 227 R CB 1.332 31.698 30.300 0.109 0.000 1.171 227 R HN 0.642 nan 8.270 nan 0.000 0.445 228 L N 3.680 124.926 121.223 0.038 0.000 2.417 228 L HA 0.120 4.461 4.340 0.001 0.000 0.268 228 L C 1.437 178.355 176.870 0.079 0.000 1.158 228 L CA -0.269 54.596 54.840 0.041 0.000 0.819 228 L CB 1.142 43.160 42.059 -0.069 0.000 1.112 228 L HN 0.696 nan 8.230 nan 0.000 0.458 229 Q N 1.526 121.382 119.800 0.093 0.000 2.167 229 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 229 Q C 2.003 178.049 176.000 0.077 0.000 0.970 229 Q CA 1.972 57.822 55.803 0.078 0.000 0.855 229 Q CB 0.019 28.799 28.738 0.069 0.000 0.911 229 Q HN 0.837 nan 8.270 nan 0.000 0.438 230 S N -0.176 115.558 115.700 0.057 0.000 2.368 230 S HA -0.148 4.323 4.470 0.001 0.000 0.225 230 S C 1.423 176.026 174.600 0.005 0.000 1.030 230 S CA 1.263 59.481 58.200 0.032 0.000 0.999 230 S CB -0.445 62.774 63.200 0.032 0.000 0.844 230 S HN 0.376 nan 8.310 nan 0.000 0.459 231 D N 0.932 121.355 120.400 0.039 0.000 2.144 231 D HA -0.055 4.585 4.640 0.001 0.000 0.200 231 D C 1.760 177.935 176.300 -0.209 0.000 0.978 231 D CA 1.411 55.417 54.000 0.011 0.000 0.833 231 D CB -0.634 40.300 40.800 0.223 0.000 0.961 231 D HN 0.705 nan 8.370 nan 0.000 0.470 232 H N 0.534 119.506 119.070 -0.163 0.000 2.319 232 H HA -0.051 4.506 4.556 0.001 0.000 0.299 232 H C 2.156 177.330 175.328 -0.257 0.000 1.092 232 H CA 1.468 57.401 56.048 -0.191 0.000 1.302 232 H CB -0.234 29.470 29.762 -0.097 0.000 1.373 232 H HN 0.030 nan 8.280 nan 0.000 0.497 233 L N -0.253 120.958 121.223 -0.019 0.000 2.027 233 L HA -0.143 4.197 4.340 0.001 0.000 0.206 233 L C 2.615 179.327 176.870 -0.264 0.000 1.074 233 L CA 0.999 55.794 54.840 -0.075 0.000 0.745 233 L CB -0.423 41.635 42.059 -0.000 0.000 0.898 233 L HN 0.311 nan 8.230 nan 0.000 0.433 234 L N -0.136 120.879 121.223 -0.346 0.000 2.079 234 L HA -0.212 4.129 4.340 0.001 0.000 0.210 234 L C 2.802 179.168 176.870 -0.840 0.000 1.081 234 L CA 1.118 55.687 54.840 -0.451 0.000 0.752 234 L CB -0.710 41.155 42.059 -0.324 0.000 0.896 234 L HN 0.261 nan 8.230 nan 0.000 0.433 235 A N -0.240 121.771 122.820 -1.348 0.000 2.070 235 A HA -0.151 4.170 4.320 0.001 0.000 0.220 235 A C 2.322 179.522 177.584 -0.640 0.000 1.159 235 A CA 1.459 52.593 52.037 -1.506 0.000 0.656 235 A CB -0.281 17.942 19.000 -1.295 0.000 0.800 235 A HN 0.404 nan 8.150 nan 0.000 0.453 236 R N -1.272 118.948 120.500 -0.466 0.000 2.369 236 R HA 0.109 4.450 4.340 0.001 0.000 0.210 236 R C -0.044 176.155 176.300 -0.168 0.000 0.881 236 R CA -0.100 55.831 56.100 -0.282 0.000 1.031 236 R CB 0.333 30.449 30.300 -0.306 0.000 1.184 236 R HN 0.438 nan 8.270 nan 0.000 0.581 237 D N 1.341 121.643 120.400 -0.163 0.000 2.389 237 D HA 0.022 4.663 4.640 0.001 0.000 0.247 237 D C -1.758 174.505 176.300 -0.061 0.000 1.128 237 D CA -1.748 52.199 54.000 -0.089 0.000 0.884 237 D CB 1.677 42.431 40.800 -0.077 0.000 1.194 237 D HN -0.152 nan 8.370 nan 0.000 0.441 238 P HA -0.147 nan 4.420 nan 0.000 0.219 238 P C 1.148 178.442 177.300 -0.011 0.000 1.146 238 P CA 1.094 64.182 63.100 -0.020 0.000 0.808 238 P CB 0.188 31.880 31.700 -0.014 0.000 0.779 239 Q N -0.555 119.237 119.800 -0.014 0.000 2.167 239 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 239 Q C 1.255 177.256 176.000 0.001 0.000 0.970 239 Q CA 2.091 57.890 55.803 -0.007 0.000 0.855 239 Q CB -0.134 28.599 28.738 -0.008 0.000 0.911 239 Q HN 0.301 nan 8.270 nan 0.000 0.438 240 T N -4.821 109.735 114.554 0.002 0.000 2.969 240 T HA 0.408 4.758 4.350 0.001 0.000 0.258 240 T C 1.598 176.349 174.700 0.085 0.000 0.962 240 T CA 0.188 62.314 62.100 0.044 0.000 0.903 240 T CB 0.168 69.070 68.868 0.055 0.000 1.177 240 T HN 0.200 nan 8.240 nan 0.000 0.511 241 A N 1.136 123.969 122.820 0.022 0.000 1.908 241 A HA -0.054 4.267 4.320 0.001 0.000 0.218 241 A C 2.498 180.154 177.584 0.120 0.000 1.181 241 A CA 1.665 53.722 52.037 0.034 0.000 0.627 241 A CB -1.452 17.532 19.000 -0.027 0.000 0.818 241 A HN 0.666 nan 8.150 nan 0.000 0.445 242 c N -1.368 117.281 118.600 0.081 0.000 2.440 242 c HA -0.013 4.557 4.570 0.001 0.000 0.278 242 c C 2.682 176.827 174.090 0.091 0.000 1.295 242 c CA 1.273 57.648 56.329 0.077 0.000 1.738 242 c CB -0.938 41.602 42.510 0.048 0.000 1.987 242 c HN 0.761 nan 8.230 nan 0.000 0.492 243 E N -0.004 120.258 120.200 0.104 0.000 2.110 243 E HA -0.170 4.180 4.350 0.001 0.000 0.193 243 E C 2.001 178.664 176.600 0.104 0.000 0.988 243 E CA 1.081 57.542 56.400 0.101 0.000 0.804 243 E CB -0.357 29.385 29.700 0.070 0.000 0.745 243 E HN 0.738 nan 8.360 nan 0.000 0.458 244 W N 1.265 122.547 121.300 -0.029 0.000 2.355 244 W HA -0.205 4.456 4.660 0.001 0.000 0.309 244 W C 2.077 178.549 176.519 -0.078 0.000 1.206 244 W CA 1.960 59.296 57.345 -0.015 0.000 1.284 244 W CB -0.470 29.035 29.460 0.076 0.000 1.145 244 W HN 0.253 nan 8.180 nan 0.000 0.502 245 Q N 0.440 120.389 119.800 0.248 0.000 2.167 245 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 245 Q C 2.325 178.271 176.000 -0.091 0.000 0.970 245 Q CA 2.259 58.129 55.803 0.111 0.000 0.855 245 Q CB -0.316 28.505 28.738 0.138 0.000 0.911 245 Q HN 0.205 nan 8.270 nan 0.000 0.438 246 S N -0.460 115.192 115.700 -0.080 0.000 2.469 246 S HA -0.106 4.364 4.470 0.001 0.000 0.238 246 S C 1.708 176.175 174.600 -0.222 0.000 0.998 246 S CA 0.762 58.889 58.200 -0.122 0.000 0.957 246 S CB -0.093 63.078 63.200 -0.049 0.000 0.764 246 S HN 0.336 nan 8.310 nan 0.000 0.514 247 M N 1.359 120.730 119.600 -0.381 0.000 2.447 247 M HA 0.272 4.752 4.480 0.001 0.000 0.264 247 M C 0.558 176.631 176.300 -0.379 0.000 1.095 247 M CA 0.091 55.052 55.300 -0.565 0.000 1.125 247 M CB -1.170 30.571 32.600 -1.431 0.000 1.389 247 M HN 0.100 nan 8.290 nan 0.000 0.459 248 V N 3.378 123.120 119.914 -0.287 0.000 2.540 248 V HA -0.052 4.068 4.120 0.001 0.000 0.297 248 V C 1.088 177.060 176.094 -0.203 0.000 1.024 248 V CA 0.298 62.475 62.300 -0.205 0.000 1.105 248 V CB -0.482 31.158 31.823 -0.306 0.000 0.938 248 V HN 0.699 nan 8.190 nan 0.000 0.482 249 N N 3.439 122.052 118.700 -0.146 0.000 2.708 249 N HA -0.222 4.518 4.740 0.001 0.000 0.249 249 N C -0.026 175.411 175.510 -0.121 0.000 1.097 249 N CA 1.039 54.017 53.050 -0.120 0.000 0.710 249 N CB -0.923 37.495 38.487 -0.115 0.000 1.032 249 N HN 0.774 nan 8.380 nan 0.000 0.551 250 N N 0.433 119.048 118.700 -0.141 0.000 2.844 250 N HA 0.214 4.954 4.740 0.001 0.000 0.268 250 N C 0.663 176.094 175.510 -0.132 0.000 1.574 250 N CA -0.305 52.664 53.050 -0.136 0.000 0.838 250 N CB 0.817 39.208 38.487 -0.159 0.000 1.177 250 N HN 0.311 nan 8.380 nan 0.000 0.495 251 Q N 1.787 121.527 119.800 -0.098 0.000 2.079 251 Q HA 0.159 4.499 4.340 0.001 0.000 0.200 251 Q C -1.144 174.820 176.000 -0.059 0.000 0.974 251 Q CA 1.778 57.532 55.803 -0.081 0.000 0.840 251 Q CB -0.485 28.222 28.738 -0.052 0.000 0.898 251 Q HN 0.354 nan 8.270 nan 0.000 0.430 252 P HA -0.141 nan 4.420 nan 0.000 0.218 252 P C 0.592 177.844 177.300 -0.080 0.000 1.149 252 P CA 1.417 64.486 63.100 -0.051 0.000 0.817 252 P CB -0.035 31.632 31.700 -0.055 0.000 0.785 253 K N -0.098 120.229 120.400 -0.122 0.000 2.031 253 K HA -0.080 4.240 4.320 0.001 0.000 0.205 253 K C 2.005 178.484 176.600 -0.201 0.000 1.049 253 K CA 1.124 57.297 56.287 -0.191 0.000 0.939 253 K CB -0.531 31.843 32.500 -0.211 0.000 0.717 253 K HN 0.030 nan 8.250 nan 0.000 0.438 254 I N 1.297 121.774 120.570 -0.155 0.000 2.163 254 I HA -0.349 3.821 4.170 0.001 0.000 0.243 254 I C 2.578 178.756 176.117 0.103 0.000 1.085 254 I CA 1.500 62.744 61.300 -0.092 0.000 1.347 254 I CB -0.254 37.637 38.000 -0.181 0.000 1.044 254 I HN 0.341 nan 8.210 nan 0.000 0.408 255 Q N 0.205 120.071 119.800 0.110 0.000 1.993 255 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 255 Q C 2.190 178.260 176.000 0.117 0.000 0.984 255 Q CA 1.812 57.735 55.803 0.201 0.000 0.837 255 Q CB -0.351 28.454 28.738 0.111 0.000 0.902 255 Q HN 0.486 nan 8.270 nan 0.000 0.423 256 N N 0.362 119.059 118.700 -0.004 0.000 2.084 256 N HA -0.168 4.573 4.740 0.001 0.000 0.190 256 N C 1.672 177.119 175.510 -0.106 0.000 1.030 256 N CA 1.132 54.144 53.050 -0.063 0.000 0.849 256 N CB 0.145 38.560 38.487 -0.120 0.000 1.012 256 N HN 0.104 nan 8.380 nan 0.000 0.423 257 R N -0.099 120.269 120.500 -0.220 0.000 2.115 257 R HA -0.047 4.294 4.340 0.001 0.000 0.226 257 R C 2.008 178.321 176.300 0.021 0.000 1.100 257 R CA 0.375 56.257 56.100 -0.363 0.000 0.980 257 R CB -1.302 28.397 30.300 -1.002 0.000 0.875 257 R HN 0.325 nan 8.270 nan 0.000 0.445 258 F N 1.600 121.551 119.950 0.002 0.000 2.163 258 F HA -0.027 4.501 4.527 0.001 0.000 0.297 258 F C 2.209 178.041 175.800 0.053 0.000 1.094 258 F CA 1.037 59.105 58.000 0.112 0.000 1.290 258 F CB -0.324 38.831 39.000 0.259 0.000 1.017 258 F HN 0.026 nan 8.300 nan 0.000 0.483 259 A N 0.338 123.191 122.820 0.055 0.000 1.877 259 A HA -0.067 4.254 4.320 0.001 0.000 0.216 259 A C 2.407 179.950 177.584 -0.069 0.000 1.186 259 A CA 1.873 53.873 52.037 -0.061 0.000 0.620 259 A CB -1.544 17.459 19.000 0.005 0.000 0.822 259 A HN 0.460 nan 8.150 nan 0.000 0.443 260 A N -1.160 121.648 122.820 -0.021 0.000 1.898 260 A HA -0.036 4.284 4.320 0.001 0.000 0.216 260 A C 2.270 179.888 177.584 0.056 0.000 1.181 260 A CA 2.185 54.233 52.037 0.019 0.000 0.620 260 A CB -1.051 17.956 19.000 0.012 0.000 0.819 260 A HN 0.436 nan 8.150 nan 0.000 0.442 261 T N -0.281 114.313 114.554 0.068 0.000 2.942 261 T HA -0.018 4.333 4.350 0.001 0.000 0.265 261 T C 1.905 176.613 174.700 0.014 0.000 1.062 261 T CA 1.136 63.324 62.100 0.146 0.000 1.139 261 T CB -0.162 68.860 68.868 0.257 0.000 0.883 261 T HN 0.223 nan 8.240 nan 0.000 0.468 262 M N 1.419 120.893 119.600 -0.209 0.000 2.175 262 M HA 0.007 4.487 4.480 0.001 0.000 0.264 262 M C 2.641 178.906 176.300 -0.058 0.000 1.063 262 M CA 0.967 56.108 55.300 -0.264 0.000 1.119 262 M CB -1.301 30.949 32.600 -0.583 0.000 1.377 262 M HN 0.255 nan 8.290 nan 0.000 0.415 263 S N 0.315 116.007 115.700 -0.013 0.000 2.368 263 S HA -0.192 4.279 4.470 0.001 0.000 0.225 263 S C 2.011 176.653 174.600 0.070 0.000 1.030 263 S CA 1.660 59.899 58.200 0.065 0.000 0.999 263 S CB -0.101 63.157 63.200 0.097 0.000 0.844 263 S HN 0.466 nan 8.310 nan 0.000 0.459 264 K N 0.211 120.669 120.400 0.097 0.000 2.057 264 K HA -0.094 4.226 4.320 0.001 0.000 0.207 264 K C 2.373 179.067 176.600 0.157 0.000 1.049 264 K CA 1.640 57.991 56.287 0.107 0.000 0.931 264 K CB -0.309 32.308 32.500 0.195 0.000 0.714 264 K HN 0.488 nan 8.250 nan 0.000 0.440 265 M N 0.167 119.939 119.600 0.287 0.000 2.132 265 M HA -0.102 4.378 4.480 0.001 0.000 0.263 265 M C 1.991 178.387 176.300 0.161 0.000 1.065 265 M CA 1.707 57.223 55.300 0.359 0.000 1.122 265 M CB -0.118 32.647 32.600 0.274 0.000 1.365 265 M HN 0.259 nan 8.290 nan 0.000 0.411 266 A N 0.235 123.121 122.820 0.110 0.000 2.076 266 A HA -0.099 4.221 4.320 0.001 0.000 0.220 266 A C 1.754 179.357 177.584 0.033 0.000 1.160 266 A CA 1.234 53.328 52.037 0.094 0.000 0.653 266 A CB -0.731 18.343 19.000 0.123 0.000 0.801 266 A HN 0.617 nan 8.150 nan 0.000 0.455 267 L N -0.287 120.923 121.223 -0.021 0.000 2.667 267 L HA 0.256 4.597 4.340 0.001 0.000 0.232 267 L C -0.145 176.608 176.870 -0.194 0.000 1.138 267 L CA -0.481 54.293 54.840 -0.111 0.000 0.921 267 L CB 0.010 41.971 42.059 -0.163 0.000 1.180 267 L HN 0.227 nan 8.230 nan 0.000 0.487 268 L N 1.056 122.148 121.223 -0.217 0.000 2.559 268 L HA 0.058 4.399 4.340 0.001 0.000 0.274 268 L C 1.443 177.959 176.870 -0.591 0.000 1.205 268 L CA 0.910 55.435 54.840 -0.525 0.000 0.907 268 L CB 0.089 41.873 42.059 -0.459 0.000 1.153 268 L HN 0.450 nan 8.230 nan 0.000 0.490 269 G N 1.863 110.155 108.800 -0.847 0.000 2.179 269 G HA2 -0.203 3.758 3.960 0.001 0.000 0.260 269 G HA3 -0.203 3.758 3.960 0.001 0.000 0.260 269 G C 0.188 175.003 174.900 -0.140 0.000 0.977 269 G CA -0.190 44.699 45.100 -0.351 0.000 0.641 269 G HN 0.545 nan 8.290 nan 0.000 0.533 270 Q N -0.220 119.473 119.800 -0.177 0.000 2.445 270 Q HA 0.610 4.950 4.340 0.001 0.000 0.281 270 Q C -1.460 174.460 176.000 -0.133 0.000 1.101 270 Q CA -0.714 55.018 55.803 -0.119 0.000 0.833 270 Q CB 1.983 30.651 28.738 -0.117 0.000 1.416 270 Q HN 0.243 nan 8.270 nan 0.000 0.451 271 D N 0.651 120.979 120.400 -0.119 0.000 2.462 271 D HA 0.136 4.777 4.640 0.001 0.000 0.245 271 D C 0.432 176.626 176.300 -0.177 0.000 1.122 271 D CA -0.278 53.644 54.000 -0.130 0.000 0.864 271 D CB 0.976 41.726 40.800 -0.083 0.000 1.098 271 D HN 0.450 nan 8.370 nan 0.000 0.541 272 K N 1.694 121.934 120.400 -0.268 0.000 2.218 272 K HA -0.174 4.146 4.320 0.001 0.000 0.205 272 K C 1.363 177.798 176.600 -0.275 0.000 1.046 272 K CA 1.853 57.877 56.287 -0.438 0.000 0.933 272 K CB 0.119 32.267 32.500 -0.586 0.000 0.728 272 K HN 0.531 nan 8.250 nan 0.000 0.454 273 T N -2.257 112.199 114.554 -0.164 0.000 3.088 273 T HA 0.045 4.395 4.350 0.001 0.000 0.259 273 T C 1.236 175.901 174.700 -0.058 0.000 1.122 273 T CA 0.480 62.525 62.100 -0.091 0.000 1.095 273 T CB 0.078 68.907 68.868 -0.066 0.000 0.930 273 T HN 0.216 nan 8.240 nan 0.000 0.508 274 K N 0.480 120.841 120.400 -0.065 0.000 2.404 274 K HA 0.366 4.686 4.320 0.001 0.000 0.194 274 K C 0.309 176.892 176.600 -0.029 0.000 1.023 274 K CA 0.013 56.277 56.287 -0.039 0.000 1.094 274 K CB 0.193 32.671 32.500 -0.037 0.000 0.841 274 K HN 0.394 nan 8.250 nan 0.000 0.523 275 L N 0.599 121.801 121.223 -0.034 0.000 2.298 275 L HA 0.526 4.866 4.340 0.001 0.000 0.268 275 L C -0.060 176.863 176.870 0.088 0.000 1.010 275 L CA -1.243 53.603 54.840 0.009 0.000 0.812 275 L CB 1.263 43.319 42.059 -0.005 0.000 1.331 275 L HN -0.117 nan 8.230 nan 0.000 0.450 276 I N 0.266 120.892 120.570 0.094 0.000 2.433 276 I HA 0.173 4.344 4.170 0.001 0.000 0.292 276 I C -0.633 175.495 176.117 0.019 0.000 1.001 276 I CA -0.593 60.753 61.300 0.076 0.000 1.119 276 I CB 1.873 39.877 38.000 0.006 0.000 1.289 276 I HN 0.504 nan 8.210 nan 0.000 0.438 277 D N 5.715 126.097 120.400 -0.030 0.000 2.363 277 D HA 0.057 4.698 4.640 0.001 0.000 0.263 277 D C -0.127 175.984 176.300 -0.314 0.000 1.258 277 D CA 0.100 53.829 54.000 -0.452 0.000 0.907 277 D CB 0.710 41.351 40.800 -0.264 0.000 1.107 277 D HN 0.525 nan 8.370 nan 0.000 0.495 278 c N 3.062 121.452 118.600 -0.350 0.000 2.742 278 c HA 0.162 4.732 4.570 0.001 0.000 0.283 278 c C 2.115 176.196 174.090 -0.014 0.000 1.451 278 c CA -0.479 55.794 56.329 -0.092 0.000 1.785 278 c CB -1.149 41.397 42.510 0.061 0.000 2.664 278 c HN 0.576 nan 8.230 nan 0.000 0.544 279 S N 2.304 117.911 115.700 -0.155 0.000 2.400 279 S HA -0.182 4.288 4.470 0.001 0.000 0.232 279 S C 1.629 176.217 174.600 -0.020 0.000 1.025 279 S CA 2.089 60.243 58.200 -0.076 0.000 0.993 279 S CB -0.241 62.864 63.200 -0.159 0.000 0.808 279 S HN 0.905 nan 8.310 nan 0.000 0.478 280 D N 0.951 121.338 120.400 -0.022 0.000 2.363 280 D HA 0.002 4.643 4.640 0.001 0.000 0.226 280 D C 1.296 177.622 176.300 0.044 0.000 1.020 280 D CA 0.168 54.176 54.000 0.014 0.000 0.892 280 D CB -0.371 40.444 40.800 0.024 0.000 0.900 280 D HN 0.281 nan 8.370 nan 0.000 0.531 281 V N 0.480 120.394 119.914 0.000 0.000 2.951 281 V HA -0.017 4.104 4.120 0.001 0.000 0.255 281 V C 1.156 177.244 176.094 -0.010 0.000 1.088 281 V CA 0.247 62.509 62.300 -0.063 0.000 1.109 281 V CB -0.395 31.257 31.823 -0.285 0.000 0.724 281 V HN 0.214 nan 8.190 nan 0.000 0.471 282 I N 2.010 122.562 120.570 -0.030 0.000 2.648 282 I HA 0.169 4.339 4.170 0.001 0.000 0.284 282 I C -2.045 174.039 176.117 -0.054 0.000 1.153 282 I CA -2.574 58.663 61.300 -0.105 0.000 1.426 282 I CB -0.291 37.635 38.000 -0.124 0.000 1.381 282 I HN 0.107 nan 8.210 nan 0.000 0.571 283 P HA 0.082 nan 4.420 nan 0.000 0.270 283 P C -0.339 176.937 177.300 -0.040 0.000 1.223 283 P CA -0.180 62.901 63.100 -0.031 0.000 0.785 283 P CB 0.246 31.921 31.700 -0.042 0.000 0.923 284 T N 3.509 118.051 114.554 -0.021 0.000 2.799 284 T HA 0.246 4.597 4.350 0.001 0.000 0.296 284 T C -2.026 172.654 174.700 -0.033 0.000 0.947 284 T CA -0.640 61.446 62.100 -0.023 0.000 1.141 284 T CB -0.503 68.359 68.868 -0.010 0.000 0.891 284 T HN 0.305 nan 8.240 nan 0.000 0.533 285 P HA 0.314 nan 4.420 nan 0.000 0.274 285 P C -2.375 174.910 177.300 -0.024 0.000 1.237 285 P CA -1.417 61.655 63.100 -0.046 0.000 0.793 285 P CB -0.223 31.445 31.700 -0.054 0.000 0.977 286 P HA 0.214 nan 4.420 nan 0.000 0.274 286 P C -0.688 176.614 177.300 0.003 0.000 1.237 286 P CA -0.317 62.778 63.100 -0.008 0.000 0.793 286 P CB 0.317 32.013 31.700 -0.008 0.000 0.977 287 A N 1.664 124.488 122.820 0.006 0.000 2.366 287 A HA 0.289 4.609 4.320 0.001 0.000 0.249 287 A C -0.006 177.589 177.584 0.019 0.000 1.084 287 A CA -0.380 51.665 52.037 0.013 0.000 0.794 287 A CB -0.394 18.611 19.000 0.008 0.000 1.034 287 A HN 0.618 nan 8.150 nan 0.000 0.491 288 L N 1.851 123.089 121.223 0.025 0.000 2.525 288 L HA 0.277 4.617 4.340 0.001 0.000 0.278 288 L C -0.166 176.715 176.870 0.019 0.000 1.218 288 L CA 0.857 55.713 54.840 0.026 0.000 0.878 288 L CB 0.294 42.365 42.059 0.020 0.000 1.127 288 L HN 0.369 nan 8.230 nan 0.000 0.492 289 V N 5.678 125.605 119.914 0.021 0.000 2.435 289 V HA 0.842 4.962 4.120 0.001 0.000 0.290 289 V C 0.567 176.678 176.094 0.028 0.000 1.030 289 V CA 0.176 62.488 62.300 0.019 0.000 0.881 289 V CB 0.524 32.357 31.823 0.017 0.000 0.983 289 V HN 1.239 nan 8.190 nan 0.000 0.445 290 G N 3.840 112.656 108.800 0.027 0.000 2.781 290 G HA2 0.378 4.339 3.960 0.001 0.000 0.683 290 G HA3 0.378 4.339 3.960 0.001 0.000 0.683 290 G C -0.449 174.488 174.900 0.061 0.000 1.390 290 G CA -0.135 44.992 45.100 0.045 0.000 0.850 290 G HN 1.710 nan 8.290 nan 0.000 0.557 291 A N -0.033 122.847 122.820 0.099 0.000 2.454 291 A HA 1.073 5.394 4.320 0.001 0.000 0.302 291 A C 0.603 178.295 177.584 0.180 0.000 1.079 291 A CA 0.606 52.697 52.037 0.089 0.000 0.731 291 A CB 1.376 20.410 19.000 0.057 0.000 1.299 291 A HN 2.718 nan 8.150 nan 0.000 0.413 292 A N 2.275 125.136 122.820 0.069 0.000 2.587 292 A HA 0.514 4.834 4.320 0.001 0.000 0.235 292 A C 0.289 177.913 177.584 0.067 0.000 1.044 292 A CA 0.895 52.926 52.037 -0.009 0.000 0.754 292 A CB -0.492 18.479 19.000 -0.049 0.000 0.968 292 A HN 1.545 nan 8.150 nan 0.000 0.509 293 H N 0.337 119.411 119.070 0.007 0.000 3.037 293 H HA 0.502 5.058 4.556 0.001 0.000 0.355 293 H C -1.414 173.924 175.328 0.016 0.000 1.263 293 H CA -1.128 54.930 56.048 0.016 0.000 1.129 293 H CB 0.328 30.094 29.762 0.006 0.000 1.861 293 H HN 0.489 nan 8.280 nan 0.000 0.546 294 L N 1.596 122.894 121.223 0.125 0.000 2.452 294 L HA 0.255 4.596 4.340 0.001 0.000 0.267 294 L C -2.083 174.853 176.870 0.110 0.000 1.188 294 L CA -1.733 53.139 54.840 0.053 0.000 0.821 294 L CB 0.271 42.390 42.059 0.099 0.000 1.102 294 L HN 0.344 nan 8.230 nan 0.000 0.470 295 P HA -0.002 nan 4.420 nan 0.000 0.268 295 P C -0.753 176.627 177.300 0.134 0.000 1.208 295 P CA -0.290 62.781 63.100 -0.048 0.000 0.777 295 P CB 0.465 31.875 31.700 -0.482 0.000 0.875 296 A N 2.391 125.301 122.820 0.149 0.000 2.567 296 A HA 0.383 4.703 4.320 0.001 0.000 0.240 296 A C 1.556 179.300 177.584 0.265 0.000 1.053 296 A CA 0.899 53.033 52.037 0.160 0.000 0.755 296 A CB -1.562 17.495 19.000 0.096 0.000 0.978 296 A HN 0.886 nan 8.150 nan 0.000 0.507 297 G N 0.877 109.796 108.800 0.199 0.000 2.176 297 G HA2 -0.222 3.738 3.960 0.001 0.000 0.253 297 G HA3 -0.222 3.738 3.960 0.001 0.000 0.253 297 G C -0.032 174.944 174.900 0.127 0.000 0.979 297 G CA 0.411 45.593 45.100 0.137 0.000 0.641 297 G HN 0.676 nan 8.290 nan 0.000 0.530 298 F N 1.533 121.492 119.950 0.015 0.000 2.450 298 F HA 0.762 5.289 4.527 0.001 0.000 0.328 298 F C 0.914 176.718 175.800 0.007 0.000 1.068 298 F CA -0.189 57.814 58.000 0.005 0.000 1.007 298 F CB 1.978 40.979 39.000 0.002 0.000 1.251 298 F HN 0.368 nan 8.300 nan 0.000 0.492 299 S N 0.840 116.644 115.700 0.173 0.000 2.740 299 S HA 0.411 4.881 4.470 0.001 0.000 0.300 299 S C 0.298 174.944 174.600 0.076 0.000 1.147 299 S CA -0.730 57.531 58.200 0.102 0.000 0.871 299 S CB 1.017 64.245 63.200 0.047 0.000 1.173 299 S HN 0.595 nan 8.310 nan 0.000 0.510 300 L N 2.040 123.295 121.223 0.053 0.000 2.129 300 L HA -0.056 4.284 4.340 0.001 0.000 0.212 300 L C 2.470 179.322 176.870 -0.029 0.000 1.087 300 L CA 2.796 57.646 54.840 0.017 0.000 0.757 300 L CB -1.195 40.894 42.059 0.050 0.000 0.896 300 L HN 0.949 nan 8.230 nan 0.000 0.434 301 S N -2.263 113.430 115.700 -0.012 0.000 2.474 301 S HA -0.117 4.353 4.470 0.001 0.000 0.235 301 S C 1.488 176.063 174.600 -0.042 0.000 0.997 301 S CA 0.895 59.077 58.200 -0.030 0.000 0.949 301 S CB -0.636 62.549 63.200 -0.024 0.000 0.766 301 S HN 0.541 nan 8.310 nan 0.000 0.517 302 D N 1.269 121.658 120.400 -0.019 0.000 2.355 302 D HA 0.131 4.772 4.640 0.001 0.000 0.218 302 D C 0.087 176.363 176.300 -0.039 0.000 1.004 302 D CA 0.255 54.261 54.000 0.011 0.000 0.880 302 D CB 0.183 41.078 40.800 0.158 0.000 0.911 302 D HN 0.291 nan 8.370 nan 0.000 0.528 303 V N 1.585 121.410 119.914 -0.148 0.000 2.530 303 V HA 0.044 4.164 4.120 0.001 0.000 0.282 303 V C 0.746 176.700 176.094 -0.232 0.000 1.048 303 V CA -0.271 61.841 62.300 -0.314 0.000 0.997 303 V CB 1.535 32.937 31.823 -0.701 0.000 0.987 303 V HN -0.076 nan 8.190 nan 0.000 0.477 304 E N 4.276 124.351 120.200 -0.207 0.000 1.856 304 E HA 0.147 4.497 4.350 0.001 0.000 0.263 304 E C -0.172 176.343 176.600 -0.142 0.000 1.137 304 E CA -0.197 56.114 56.400 -0.148 0.000 1.007 304 E CB 0.268 29.880 29.700 -0.147 0.000 1.117 304 E HN 0.657 nan 8.360 nan 0.000 0.438 305 Q N 0.695 120.427 119.800 -0.112 0.000 2.300 305 Q HA 0.123 4.464 4.340 0.001 0.000 0.280 305 Q C 0.392 176.381 176.000 -0.019 0.000 1.033 305 Q CA 0.158 55.939 55.803 -0.036 0.000 0.903 305 Q CB 1.223 29.966 28.738 0.009 0.000 1.195 305 Q HN 0.493 nan 8.270 nan 0.000 0.386 306 A N 1.899 124.724 122.820 0.008 0.000 2.600 306 A HA 0.120 4.441 4.320 0.001 0.000 0.252 306 A C -0.078 177.513 177.584 0.011 0.000 1.200 306 A CA -0.319 51.708 52.037 -0.016 0.000 0.981 306 A CB 0.543 19.502 19.000 -0.069 0.000 1.207 306 A HN 0.722 nan 8.150 nan 0.000 0.577 307 c N 1.084 119.711 118.600 0.046 0.000 2.223 307 c HA 0.645 5.216 4.570 0.001 0.000 0.324 307 c C 1.855 175.967 174.090 0.036 0.000 1.196 307 c CA -0.009 56.347 56.329 0.045 0.000 1.628 307 c CB -0.525 42.025 42.510 0.065 0.000 2.229 307 c HN 0.638 nan 8.230 nan 0.000 0.486 308 A N 4.488 127.322 122.820 0.022 0.000 1.933 308 A HA 0.037 4.357 4.320 0.001 0.000 0.218 308 A C 2.274 179.871 177.584 0.020 0.000 1.175 308 A CA 2.037 54.085 52.037 0.018 0.000 0.628 308 A CB -0.573 18.433 19.000 0.011 0.000 0.814 308 A HN 1.298 nan 8.150 nan 0.000 0.444 309 A N -1.560 121.273 122.820 0.021 0.000 1.968 309 A HA 0.202 4.522 4.320 0.001 0.000 0.217 309 A C 1.028 178.624 177.584 0.019 0.000 1.169 309 A CA 1.627 53.674 52.037 0.018 0.000 0.638 309 A CB -0.226 18.784 19.000 0.017 0.000 0.812 309 A HN 0.370 nan 8.150 nan 0.000 0.446 310 T N 1.145 115.714 114.554 0.026 0.000 3.031 310 T HA 0.489 4.840 4.350 0.001 0.000 0.305 310 T C -3.091 171.635 174.700 0.043 0.000 0.985 310 T CA -1.002 61.112 62.100 0.024 0.000 1.008 310 T CB 2.003 70.879 68.868 0.012 0.000 1.005 310 T HN -0.055 nan 8.240 nan 0.000 0.444 311 P HA 0.213 nan 4.420 nan 0.000 0.268 311 P C -0.223 177.146 177.300 0.116 0.000 1.205 311 P CA -0.593 62.557 63.100 0.083 0.000 0.771 311 P CB 0.310 32.049 31.700 0.065 0.000 0.858 312 F N 5.148 125.102 119.950 0.007 0.000 2.629 312 F HA 0.084 4.612 4.527 0.001 0.000 0.377 312 F C -1.389 174.414 175.800 0.006 0.000 1.101 312 F CA -1.072 56.933 58.000 0.009 0.000 1.301 312 F CB -0.082 38.924 39.000 0.011 0.000 1.062 312 F HN 0.300 nan 8.300 nan 0.000 0.583 313 P HA 0.062 nan 4.420 nan 0.000 0.269 313 P C -1.294 176.021 177.300 0.025 0.000 1.209 313 P CA -0.374 62.628 63.100 -0.164 0.000 0.776 313 P CB 0.670 32.184 31.700 -0.310 0.000 0.876 314 A N 4.443 127.289 122.820 0.044 0.000 2.906 314 A HA 0.259 4.579 4.320 0.001 0.000 0.289 314 A C 0.639 178.268 177.584 0.075 0.000 1.675 314 A CA -0.316 51.772 52.037 0.085 0.000 1.372 314 A CB -1.342 17.691 19.000 0.055 0.000 1.091 314 A HN 0.468 nan 8.150 nan 0.000 0.579 315 L N 1.805 123.102 121.223 0.123 0.000 2.418 315 L HA 0.378 4.719 4.340 0.001 0.000 0.265 315 L C 1.281 178.215 176.870 0.108 0.000 1.143 315 L CA -0.482 54.422 54.840 0.107 0.000 0.809 315 L CB 1.140 43.286 42.059 0.146 0.000 1.124 315 L HN 0.705 nan 8.230 nan 0.000 0.456 316 T N -0.755 113.855 114.554 0.094 0.000 2.902 316 T HA 0.705 5.056 4.350 0.001 0.000 0.280 316 T C -0.161 174.610 174.700 0.118 0.000 0.992 316 T CA -0.813 61.341 62.100 0.090 0.000 1.015 316 T CB 1.732 70.638 68.868 0.065 0.000 1.044 316 T HN 0.674 nan 8.240 nan 0.000 0.520 317 A N 1.296 124.180 122.820 0.106 0.000 2.312 317 A HA 0.568 4.888 4.320 0.001 0.000 0.328 317 A C -0.075 177.555 177.584 0.077 0.000 1.158 317 A CA -0.857 51.254 52.037 0.123 0.000 0.821 317 A CB 0.093 19.172 19.000 0.133 0.000 1.170 317 A HN 0.898 nan 8.150 nan 0.000 0.490 318 D N 2.348 122.780 120.400 0.054 0.000 2.601 318 D HA 0.154 4.794 4.640 0.001 0.000 0.229 318 D C -1.853 174.452 176.300 0.009 0.000 1.140 318 D CA 0.426 54.403 54.000 -0.038 0.000 0.862 318 D CB 0.274 41.038 40.800 -0.060 0.000 1.192 318 D HN 0.352 nan 8.370 nan 0.000 0.480 319 P HA 0.000 nan 4.420 nan 0.000 0.216 319 P CA 0.000 63.104 63.100 0.006 0.000 0.800 319 P CB 0.000 31.698 31.700 -0.002 0.000 0.726