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 3oar_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 Q N 0.497 120.291 119.800 -0.009 0.000 1.992 2 Q HA -0.213 4.127 4.340 -0.000 0.000 0.216 2 Q C 0.479 176.468 176.000 -0.019 0.000 1.047 2 Q CA 1.509 57.302 55.803 -0.016 0.000 0.899 2 Q CB -0.297 28.422 28.738 -0.031 0.000 1.021 2 Q HN 0.424 nan 8.270 nan 0.000 0.421 3 K N 0.915 121.298 120.400 -0.029 0.000 2.205 3 K HA 0.373 4.693 4.320 -0.000 0.000 0.279 3 K C -0.696 175.888 176.600 -0.027 0.000 1.027 3 K CA -0.387 55.867 56.287 -0.055 0.000 0.932 3 K CB 1.923 34.369 32.500 -0.089 0.000 1.032 3 K HN -0.035 nan 8.250 nan 0.000 0.466 4 V N 3.403 123.287 119.914 -0.049 0.000 2.785 4 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 4 V C 0.005 176.089 176.094 -0.017 0.000 1.062 4 V CA -0.496 61.797 62.300 -0.011 0.000 1.029 4 V CB 1.083 32.895 31.823 -0.017 0.000 1.024 4 V HN 0.762 nan 8.190 nan 0.000 0.477 5 H N 7.997 127.029 119.070 -0.063 0.000 3.184 5 H HA 0.093 4.649 4.556 0.000 0.000 0.274 5 H C -1.563 173.695 175.328 -0.117 0.000 0.962 5 H CA -0.904 55.089 56.048 -0.092 0.000 1.441 5 H CB 1.310 31.064 29.762 -0.014 0.000 1.518 5 H HN 0.531 nan 8.280 nan 0.000 0.539 6 P HA -0.154 nan 4.420 nan 0.000 0.222 6 P C 0.800 177.957 177.300 -0.237 0.000 1.142 6 P CA 1.144 64.052 63.100 -0.320 0.000 0.788 6 P CB 0.444 31.974 31.700 -0.284 0.000 0.767 7 N N -0.115 118.393 118.700 -0.320 0.000 2.322 7 N HA -0.004 4.736 4.740 -0.000 0.000 0.186 7 N C 2.155 177.668 175.510 0.005 0.000 1.037 7 N CA 1.240 54.247 53.050 -0.073 0.000 0.869 7 N CB -0.918 37.609 38.487 0.066 0.000 1.036 7 N HN -0.077 nan 8.380 nan 0.000 0.439 8 G N 0.837 109.753 108.800 0.193 0.000 2.440 8 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 8 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 8 G C 1.507 176.398 174.900 -0.014 0.000 1.154 8 G CA 0.957 46.092 45.100 0.059 0.000 0.767 8 G HN 0.346 nan 8.290 nan 0.000 0.552 9 I N 0.518 121.090 120.570 0.003 0.000 2.163 9 I HA -0.082 4.088 4.170 -0.000 0.000 0.243 9 I C 2.115 178.204 176.117 -0.047 0.000 1.085 9 I CA 1.053 62.340 61.300 -0.020 0.000 1.347 9 I CB -0.003 37.977 38.000 -0.033 0.000 1.044 9 I HN 0.013 nan 8.210 nan 0.000 0.408 10 R N 0.081 120.538 120.500 -0.072 0.000 3.081 10 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 10 R C 1.283 177.487 176.300 -0.159 0.000 1.372 10 R CA -0.090 55.961 56.100 -0.083 0.000 1.242 10 R CB -0.034 30.229 30.300 -0.061 0.000 1.316 10 R HN 0.425 nan 8.270 nan 0.000 0.585 11 L N -0.956 120.126 121.223 -0.234 0.000 2.051 11 L HA 0.050 4.390 4.340 -0.000 0.000 0.202 11 L C 2.351 178.964 176.870 -0.429 0.000 1.097 11 L CA 1.232 55.749 54.840 -0.539 0.000 0.762 11 L CB -0.937 40.665 42.059 -0.762 0.000 0.913 11 L HN 0.368 nan 8.230 nan 0.000 0.447 12 G N 0.752 109.482 108.800 -0.117 0.000 2.581 12 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 12 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 12 G C 0.711 175.671 174.900 0.100 0.000 1.094 12 G CA 0.679 45.889 45.100 0.183 0.000 0.736 12 G HN 0.215 nan 8.290 nan 0.000 0.588 13 I N -0.194 120.378 120.570 0.003 0.000 2.478 13 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 13 I C 0.504 176.611 176.117 -0.016 0.000 1.042 13 I CA -1.004 60.305 61.300 0.014 0.000 1.067 13 I CB 1.512 39.523 38.000 0.019 0.000 1.233 13 I HN -0.097 nan 8.210 nan 0.000 0.431 14 V N 3.909 123.825 119.914 0.004 0.000 5.325 14 V HA -0.283 3.837 4.120 -0.000 0.000 0.291 14 V C 0.146 176.220 176.094 -0.032 0.000 0.541 14 V CA 1.192 63.491 62.300 -0.000 0.000 0.687 14 V CB -2.074 29.756 31.823 0.012 0.000 0.491 14 V HN 0.996 nan 8.190 nan 0.000 1.145 15 K N 0.088 120.448 120.400 -0.067 0.000 2.600 15 K HA 0.551 4.871 4.320 -0.000 0.000 0.262 15 K C -2.971 173.528 176.600 -0.167 0.000 0.935 15 K CA -0.906 55.312 56.287 -0.114 0.000 0.866 15 K CB 2.821 35.227 32.500 -0.158 0.000 1.354 15 K HN 0.118 nan 8.250 nan 0.000 0.419 16 P HA 0.273 nan 4.420 nan 0.000 0.290 16 P C -0.319 176.967 177.300 -0.022 0.000 1.275 16 P CA -0.619 62.503 63.100 0.037 0.000 0.841 16 P CB 0.730 32.474 31.700 0.073 0.000 1.042 17 W N 1.676 122.970 121.300 -0.010 0.000 1.777 17 W HA 0.117 4.777 4.660 0.000 0.000 0.376 17 W C 1.188 177.689 176.519 -0.029 0.000 1.628 17 W CA 0.049 57.380 57.345 -0.023 0.000 1.760 17 W CB 0.166 29.594 29.460 -0.054 0.000 1.367 17 W HN 0.489 nan 8.180 nan 0.000 0.722 18 N N -1.215 117.622 118.700 0.229 0.000 2.239 18 N HA -0.010 4.730 4.740 -0.000 0.000 0.208 18 N C -0.270 175.281 175.510 0.070 0.000 1.200 18 N CA 0.027 53.149 53.050 0.119 0.000 0.895 18 N CB 0.469 39.011 38.487 0.091 0.000 1.085 18 N HN -0.028 nan 8.380 nan 0.000 0.500 19 S N 0.579 116.274 115.700 -0.009 0.000 2.497 19 S HA 0.080 4.550 4.470 -0.000 0.000 0.176 19 S C 0.332 174.600 174.600 -0.552 0.000 1.445 19 S CA -0.252 57.752 58.200 -0.327 0.000 1.092 19 S CB 0.805 63.695 63.200 -0.516 0.000 1.216 19 S HN 0.083 nan 8.310 nan 0.000 0.486 20 T N 3.778 118.204 114.554 -0.213 0.000 3.418 20 T HA 0.162 4.512 4.350 -0.000 0.000 0.239 20 T C 0.251 174.921 174.700 -0.050 0.000 0.905 20 T CA -0.504 61.515 62.100 -0.135 0.000 0.929 20 T CB -0.432 68.458 68.868 0.037 0.000 1.121 20 T HN 0.703 nan 8.240 nan 0.000 0.608 21 W N 0.124 121.432 121.300 0.015 0.000 3.075 21 W HA 0.699 5.359 4.660 -0.000 0.000 0.334 21 W C -1.233 175.367 176.519 0.134 0.000 1.288 21 W CA -1.750 55.623 57.345 0.046 0.000 1.095 21 W CB 0.456 29.914 29.460 -0.004 0.000 1.564 21 W HN 0.082 nan 8.180 nan 0.000 0.629 22 F N 1.152 121.458 119.950 0.593 0.000 2.565 22 F HA 0.742 5.269 4.527 -0.000 0.000 0.313 22 F C -1.081 175.018 175.800 0.499 0.000 1.091 22 F CA -1.236 57.045 58.000 0.469 0.000 0.915 22 F CB 1.578 40.699 39.000 0.201 0.000 1.208 22 F HN 0.657 nan 8.300 nan 0.000 0.453 23 A N 4.808 127.334 122.820 -0.491 0.000 2.605 23 A HA 0.469 4.789 4.320 -0.000 0.000 0.294 23 A C -1.099 176.240 177.584 -0.408 0.000 1.062 23 A CA -0.994 50.733 52.037 -0.517 0.000 0.682 23 A CB 1.076 20.034 19.000 -0.071 0.000 1.278 23 A HN 0.777 nan 8.150 nan 0.000 0.410 24 N N 0.017 118.533 118.700 -0.306 0.000 2.254 24 N HA 0.163 4.903 4.740 -0.000 0.000 0.252 24 N C 0.624 176.134 175.510 0.000 0.000 1.311 24 N CA 1.254 54.233 53.050 -0.118 0.000 0.931 24 N CB -0.083 38.367 38.487 -0.060 0.000 1.088 24 N HN 0.646 nan 8.380 nan 0.000 0.421 25 T N 0.368 114.929 114.554 0.011 0.000 2.959 25 T HA 0.178 4.528 4.350 -0.000 0.000 0.254 25 T C 1.275 176.011 174.700 0.061 0.000 1.003 25 T CA -0.002 62.117 62.100 0.031 0.000 0.950 25 T CB 0.610 69.475 68.868 -0.006 0.000 1.090 25 T HN 0.173 nan 8.240 nan 0.000 0.503 26 K N 1.877 122.299 120.400 0.035 0.000 2.418 26 K HA 0.094 4.414 4.320 -0.000 0.000 0.195 26 K C 1.432 178.043 176.600 0.018 0.000 1.035 26 K CA 0.765 57.065 56.287 0.022 0.000 1.003 26 K CB 0.316 32.817 32.500 0.003 0.000 0.793 26 K HN 0.521 nan 8.250 nan 0.000 0.494 27 E N -1.214 119.001 120.200 0.025 0.000 2.753 27 E HA 0.019 4.369 4.350 -0.000 0.000 0.218 27 E C 1.009 177.608 176.600 -0.002 0.000 0.956 27 E CA -0.307 56.083 56.400 -0.017 0.000 1.244 27 E CB -0.776 28.874 29.700 -0.083 0.000 1.114 27 E HN 0.047 nan 8.360 nan 0.000 0.530 28 F N 2.480 122.406 119.950 -0.039 0.000 2.365 28 F HA 0.126 4.653 4.527 -0.000 0.000 0.300 28 F C 2.129 177.980 175.800 0.085 0.000 1.090 28 F CA 1.308 59.333 58.000 0.042 0.000 1.408 28 F CB 0.256 39.303 39.000 0.079 0.000 1.060 28 F HN 0.175 nan 8.300 nan 0.000 0.534 29 A N -0.320 122.610 122.820 0.183 0.000 1.968 29 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 29 A C 1.728 179.328 177.584 0.026 0.000 1.169 29 A CA 1.856 53.969 52.037 0.126 0.000 0.638 29 A CB -0.656 18.410 19.000 0.111 0.000 0.812 29 A HN 0.383 nan 8.150 nan 0.000 0.446 30 D N -0.087 120.289 120.400 -0.039 0.000 2.120 30 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 30 D C 1.499 177.688 176.300 -0.185 0.000 0.972 30 D CA 1.232 55.177 54.000 -0.091 0.000 0.837 30 D CB -0.490 40.250 40.800 -0.101 0.000 0.989 30 D HN 0.569 nan 8.370 nan 0.000 0.469 31 N N -0.065 118.440 118.700 -0.325 0.000 2.585 31 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 31 N C 1.374 176.671 175.510 -0.355 0.000 1.102 31 N CA 0.132 52.835 53.050 -0.578 0.000 0.920 31 N CB 0.192 37.978 38.487 -1.169 0.000 0.963 31 N HN 0.144 nan 8.380 nan 0.000 0.447 32 L N -0.131 120.980 121.223 -0.187 0.000 2.130 32 L HA -0.046 4.294 4.340 -0.000 0.000 0.200 32 L C 1.948 178.780 176.870 -0.065 0.000 1.075 32 L CA 0.751 55.544 54.840 -0.078 0.000 0.768 32 L CB -0.241 41.891 42.059 0.122 0.000 0.933 32 L HN 0.090 nan 8.230 nan 0.000 0.451 33 D N 0.067 120.495 120.400 0.046 0.000 2.087 33 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 33 D C 2.320 178.627 176.300 0.011 0.000 0.993 33 D CA 1.935 55.996 54.000 0.101 0.000 0.828 33 D CB 0.021 40.853 40.800 0.053 0.000 0.968 33 D HN 0.229 nan 8.370 nan 0.000 0.448 34 S N -0.272 115.382 115.700 -0.077 0.000 2.419 34 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 34 S C 1.698 176.225 174.600 -0.121 0.000 1.019 34 S CA 1.718 59.859 58.200 -0.098 0.000 0.982 34 S CB -0.279 62.842 63.200 -0.132 0.000 0.789 34 S HN 0.125 nan 8.310 nan 0.000 0.490 35 D N 0.159 120.426 120.400 -0.222 0.000 2.144 35 D HA 0.044 4.684 4.640 -0.000 0.000 0.200 35 D C 0.882 176.995 176.300 -0.312 0.000 0.978 35 D CA 1.078 54.892 54.000 -0.309 0.000 0.833 35 D CB -0.119 40.406 40.800 -0.458 0.000 0.961 35 D HN 0.548 nan 8.370 nan 0.000 0.470 36 F N -0.204 119.773 119.950 0.044 0.000 2.727 36 F HA 0.241 4.768 4.527 -0.000 0.000 0.302 36 F C 1.953 177.764 175.800 0.018 0.000 1.097 36 F CA 0.028 58.049 58.000 0.036 0.000 1.330 36 F CB 0.194 39.213 39.000 0.031 0.000 1.084 36 F HN -0.215 nan 8.300 nan 0.000 0.578 37 K N 0.513 120.979 120.400 0.110 0.000 2.067 37 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 37 K C 2.430 179.049 176.600 0.031 0.000 1.048 37 K CA 1.482 57.788 56.287 0.033 0.000 0.954 37 K CB -0.963 31.517 32.500 -0.034 0.000 0.737 37 K HN 0.270 nan 8.250 nan 0.000 0.444 38 V N -0.126 119.814 119.914 0.042 0.000 2.594 38 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 38 V C 2.063 178.248 176.094 0.152 0.000 1.069 38 V CA 1.368 63.732 62.300 0.107 0.000 1.082 38 V CB -0.517 31.348 31.823 0.071 0.000 0.680 38 V HN 0.149 nan 8.190 nan 0.000 0.469 39 R N -0.214 120.366 120.500 0.133 0.000 2.119 39 R HA -0.043 4.297 4.340 -0.000 0.000 0.222 39 R C 2.358 178.752 176.300 0.156 0.000 1.088 39 R CA 1.299 57.489 56.100 0.150 0.000 0.984 39 R CB -0.322 30.089 30.300 0.185 0.000 0.884 39 R HN 0.509 nan 8.270 nan 0.000 0.447 40 Q N -0.477 119.415 119.800 0.153 0.000 2.500 40 Q HA -0.069 4.271 4.340 -0.000 0.000 0.213 40 Q C 0.713 176.842 176.000 0.215 0.000 0.974 40 Q CA 1.258 57.142 55.803 0.136 0.000 0.918 40 Q CB 0.076 28.863 28.738 0.082 0.000 0.980 40 Q HN 0.499 nan 8.270 nan 0.000 0.505 41 Y N -2.248 118.077 120.300 0.042 0.000 2.447 41 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 41 Y C 1.404 177.321 175.900 0.028 0.000 1.153 41 Y CA -0.317 57.800 58.100 0.029 0.000 1.241 41 Y CB 0.378 38.851 38.460 0.022 0.000 1.284 41 Y HN 0.015 nan 8.280 nan 0.000 0.520 42 L N 0.590 121.907 121.223 0.157 0.000 2.043 42 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 42 L C 2.610 179.501 176.870 0.035 0.000 1.075 42 L CA 2.772 57.643 54.840 0.053 0.000 0.752 42 L CB -1.819 40.281 42.059 0.070 0.000 0.891 42 L HN 0.439 nan 8.230 nan 0.000 0.432 43 T N -3.476 111.116 114.554 0.064 0.000 2.904 43 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 43 T C 1.964 176.687 174.700 0.039 0.000 1.059 43 T CA 0.772 62.901 62.100 0.048 0.000 1.137 43 T CB -0.074 68.828 68.868 0.057 0.000 0.879 43 T HN 0.088 nan 8.240 nan 0.000 0.467 44 K N 1.303 121.737 120.400 0.056 0.000 2.062 44 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 44 K C 2.206 178.802 176.600 -0.005 0.000 1.051 44 K CA 1.337 57.653 56.287 0.048 0.000 0.941 44 K CB -0.167 32.397 32.500 0.106 0.000 0.719 44 K HN 0.566 nan 8.250 nan 0.000 0.440 45 E N 0.277 120.438 120.200 -0.065 0.000 2.016 45 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 45 E C 1.278 177.839 176.600 -0.066 0.000 0.985 45 E CA 0.689 57.019 56.400 -0.117 0.000 0.802 45 E CB 0.056 29.608 29.700 -0.246 0.000 0.762 45 E HN 0.168 nan 8.360 nan 0.000 0.448 46 L N 1.318 122.512 121.223 -0.048 0.000 2.862 46 L HA 0.169 4.509 4.340 -0.000 0.000 0.240 46 L C 1.470 178.335 176.870 -0.008 0.000 1.283 46 L CA -0.604 54.221 54.840 -0.026 0.000 1.117 46 L CB -0.090 41.958 42.059 -0.018 0.000 1.444 46 L HN 0.141 nan 8.230 nan 0.000 0.456 47 A N 0.687 123.503 122.820 -0.006 0.000 1.828 47 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 47 A C 2.347 179.932 177.584 0.001 0.000 1.203 47 A CA 1.714 53.753 52.037 0.004 0.000 0.614 47 A CB -0.332 18.674 19.000 0.009 0.000 0.844 47 A HN 0.460 nan 8.150 nan 0.000 0.445 48 K N -0.206 120.193 120.400 -0.002 0.000 2.127 48 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 48 K C 1.850 178.448 176.600 -0.003 0.000 1.047 48 K CA 1.434 57.720 56.287 -0.002 0.000 0.927 48 K CB -0.359 32.138 32.500 -0.004 0.000 0.716 48 K HN 0.398 nan 8.250 nan 0.000 0.450 49 A N 0.593 123.410 122.820 -0.004 0.000 2.259 49 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 49 A C 0.258 177.843 177.584 0.001 0.000 1.178 49 A CA 1.052 53.087 52.037 -0.003 0.000 0.734 49 A CB -0.283 18.714 19.000 -0.006 0.000 0.774 49 A HN 0.356 nan 8.150 nan 0.000 0.481 50 S N -1.514 114.187 115.700 0.002 0.000 3.634 50 S HA -0.124 4.346 4.470 -0.000 0.000 0.501 50 S C -0.254 174.352 174.600 0.010 0.000 0.789 50 S CA 0.482 58.684 58.200 0.004 0.000 1.378 50 S CB -1.807 61.394 63.200 0.002 0.000 0.896 50 S HN 1.306 nan 8.310 nan 0.000 0.703 51 V N 3.416 123.338 119.914 0.013 0.000 2.498 51 V HA 0.564 4.684 4.120 -0.000 0.000 0.279 51 V C 0.984 177.095 176.094 0.027 0.000 1.048 51 V CA 0.463 62.779 62.300 0.026 0.000 0.967 51 V CB 1.777 33.617 31.823 0.028 0.000 0.988 51 V HN 0.813 nan 8.190 nan 0.000 0.473 52 S N 5.917 121.645 115.700 0.047 0.000 2.646 52 S HA 0.369 4.839 4.470 -0.000 0.000 0.192 52 S C 0.351 174.969 174.600 0.029 0.000 1.218 52 S CA -0.072 58.149 58.200 0.035 0.000 1.545 52 S CB 0.048 63.282 63.200 0.056 0.000 0.737 52 S HN 0.978 nan 8.310 nan 0.000 0.467 53 R N 0.877 121.378 120.500 0.002 0.000 2.637 53 R HA 0.552 4.892 4.340 -0.000 0.000 0.269 53 R C -0.621 175.715 176.300 0.059 0.000 1.089 53 R CA -0.192 55.884 56.100 -0.039 0.000 1.177 53 R CB 0.221 30.403 30.300 -0.197 0.000 1.091 53 R HN 0.572 nan 8.270 nan 0.000 0.540 54 I N 2.985 123.595 120.570 0.067 0.000 2.583 54 I HA 0.217 4.387 4.170 -0.000 0.000 0.276 54 I C -0.801 175.389 176.117 0.122 0.000 1.089 54 I CA -1.048 60.328 61.300 0.126 0.000 1.103 54 I CB 1.352 39.414 38.000 0.103 0.000 1.209 54 I HN 0.675 nan 8.210 nan 0.000 0.484 55 V N 4.966 124.979 119.914 0.165 0.000 3.170 55 V HA 0.629 4.749 4.120 -0.000 0.000 0.309 55 V C 0.007 176.186 176.094 0.141 0.000 1.071 55 V CA -0.377 62.010 62.300 0.146 0.000 1.063 55 V CB 1.707 33.637 31.823 0.177 0.000 1.123 55 V HN 0.537 nan 8.190 nan 0.000 0.464 56 I N 0.836 121.497 120.570 0.152 0.000 2.692 56 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 56 I C -1.086 175.197 176.117 0.277 0.000 1.200 56 I CA -0.415 60.997 61.300 0.186 0.000 1.036 56 I CB 2.472 40.591 38.000 0.198 0.000 1.258 56 I HN 0.797 nan 8.210 nan 0.000 0.421 57 E N 5.537 125.866 120.200 0.215 0.000 2.265 57 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 57 E C -1.227 175.438 176.600 0.109 0.000 0.889 57 E CA -0.894 55.645 56.400 0.232 0.000 0.789 57 E CB 2.129 31.925 29.700 0.159 0.000 1.221 57 E HN 0.519 nan 8.360 nan 0.000 0.414 58 R N 2.561 123.087 120.500 0.044 0.000 2.335 58 R HA 0.350 4.690 4.340 -0.000 0.000 0.302 58 R C -2.289 173.982 176.300 -0.048 0.000 1.147 58 R CA -1.504 54.536 56.100 -0.099 0.000 1.111 58 R CB 0.442 30.545 30.300 -0.328 0.000 1.122 58 R HN 0.247 nan 8.270 nan 0.000 0.557 59 P HA -0.066 nan 4.420 nan 0.000 0.298 59 P C 0.005 177.304 177.300 -0.002 0.000 1.404 59 P CA -0.100 63.017 63.100 0.028 0.000 0.795 59 P CB 0.118 31.836 31.700 0.031 0.000 1.842 60 A N 0.165 122.988 122.820 0.004 0.000 2.981 60 A HA 0.078 4.398 4.320 -0.000 0.000 0.280 60 A C 0.390 177.956 177.584 -0.030 0.000 1.797 60 A CA -0.001 52.032 52.037 -0.007 0.000 1.456 60 A CB -1.451 17.551 19.000 0.003 0.000 1.057 60 A HN 0.357 nan 8.150 nan 0.000 0.602 61 K N -0.127 120.239 120.400 -0.057 0.000 3.150 61 K HA -0.146 4.174 4.320 -0.000 0.000 0.267 61 K C 0.232 176.792 176.600 -0.067 0.000 1.028 61 K CA 1.173 57.414 56.287 -0.075 0.000 0.753 61 K CB -1.809 30.656 32.500 -0.060 0.000 1.288 61 K HN 0.792 nan 8.250 nan 0.000 0.473 62 S N -0.271 115.387 115.700 -0.069 0.000 2.921 62 S HA 0.874 5.344 4.470 -0.000 0.000 0.315 62 S C -0.991 173.565 174.600 -0.073 0.000 1.087 62 S CA -0.599 57.568 58.200 -0.054 0.000 0.877 62 S CB 1.744 64.927 63.200 -0.028 0.000 1.340 62 S HN 0.379 nan 8.310 nan 0.000 0.622 63 I N 1.645 122.188 120.570 -0.045 0.000 2.617 63 I HA 0.281 4.451 4.170 -0.000 0.000 0.269 63 I C 0.414 176.528 176.117 -0.006 0.000 1.315 63 I CA -0.344 60.931 61.300 -0.041 0.000 1.162 63 I CB 0.658 38.618 38.000 -0.067 0.000 1.451 63 I HN 0.705 nan 8.210 nan 0.000 0.454 64 R N 3.779 124.289 120.500 0.017 0.000 2.055 64 R HA 0.134 4.474 4.340 -0.000 0.000 0.228 64 R C 0.272 176.591 176.300 0.031 0.000 1.143 64 R CA 1.159 57.275 56.100 0.026 0.000 0.945 64 R CB -0.048 30.274 30.300 0.038 0.000 0.841 64 R HN 0.503 nan 8.270 nan 0.000 0.429 65 V N 2.351 122.297 119.914 0.052 0.000 4.190 65 V HA -0.191 3.929 4.120 -0.000 0.000 0.437 65 V C -0.429 175.695 176.094 0.050 0.000 0.680 65 V CA 0.802 63.138 62.300 0.060 0.000 1.799 65 V CB -1.497 30.354 31.823 0.046 0.000 2.188 65 V HN 0.440 nan 8.190 nan 0.000 0.488 66 T N 6.372 120.965 114.554 0.064 0.000 2.889 66 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 66 T C 0.322 175.051 174.700 0.049 0.000 0.995 66 T CA -0.463 61.648 62.100 0.019 0.000 1.092 66 T CB 1.472 70.326 68.868 -0.022 0.000 0.954 66 T HN 0.462 nan 8.240 nan 0.000 0.506 67 I N 3.665 124.228 120.570 -0.011 0.000 2.620 67 I HA 0.143 4.313 4.170 -0.000 0.000 0.280 67 I C 0.603 176.730 176.117 0.016 0.000 1.143 67 I CA -0.629 60.693 61.300 0.036 0.000 1.163 67 I CB -0.414 37.599 38.000 0.020 0.000 1.461 67 I HN 0.632 nan 8.210 nan 0.000 0.530 68 H N 3.344 122.426 119.070 0.020 0.000 3.107 68 H HA 0.092 4.648 4.556 -0.000 0.000 0.301 68 H C 0.446 175.779 175.328 0.009 0.000 0.981 68 H CA 0.821 56.878 56.048 0.015 0.000 1.443 68 H CB 0.909 30.681 29.762 0.017 0.000 1.479 68 H HN 0.407 nan 8.280 nan 0.000 0.564 69 T N 0.909 115.510 114.554 0.080 0.000 2.889 69 T HA 0.443 4.793 4.350 -0.000 0.000 0.315 69 T C 0.700 175.418 174.700 0.031 0.000 1.291 69 T CA 0.038 62.166 62.100 0.048 0.000 1.028 69 T CB 1.411 70.294 68.868 0.024 0.000 1.235 69 T HN 0.576 nan 8.240 nan 0.000 0.491 70 A N 2.987 125.820 122.820 0.023 0.000 1.898 70 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 70 A C 1.046 178.634 177.584 0.007 0.000 1.183 70 A CA 0.624 52.670 52.037 0.015 0.000 0.622 70 A CB -0.045 18.961 19.000 0.011 0.000 0.824 70 A HN 0.720 nan 8.150 nan 0.000 0.444 71 R N 0.170 120.673 120.500 0.004 0.000 2.396 71 R HA 0.250 4.590 4.340 -0.000 0.000 0.292 71 R C -2.305 173.994 176.300 -0.003 0.000 1.240 71 R CA -1.650 54.450 56.100 -0.000 0.000 1.270 71 R CB 1.009 31.308 30.300 -0.001 0.000 1.108 71 R HN 0.277 nan 8.270 nan 0.000 0.573 72 P HA -0.075 nan 4.420 nan 0.000 0.229 72 P C 1.191 178.485 177.300 -0.010 0.000 1.160 72 P CA 0.825 63.920 63.100 -0.009 0.000 0.777 72 P CB 0.404 32.096 31.700 -0.012 0.000 0.814 73 G N 0.693 109.489 108.800 -0.008 0.000 2.422 73 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 73 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 73 G C 1.411 176.306 174.900 -0.009 0.000 1.140 73 G CA 0.099 45.194 45.100 -0.008 0.000 0.775 73 G HN 0.341 nan 8.290 nan 0.000 0.545 74 I N 0.513 121.077 120.570 -0.009 0.000 3.793 74 I HA 0.139 4.309 4.170 -0.000 0.000 0.315 74 I C 1.719 177.828 176.117 -0.013 0.000 1.275 74 I CA 0.060 61.354 61.300 -0.011 0.000 1.214 74 I CB 0.361 38.355 38.000 -0.009 0.000 1.018 74 I HN 0.024 nan 8.210 nan 0.000 0.439 75 V N 0.663 120.569 119.914 -0.013 0.000 2.795 75 V HA 0.014 4.134 4.120 -0.000 0.000 0.243 75 V C 1.837 177.921 176.094 -0.017 0.000 1.069 75 V CA 1.110 63.400 62.300 -0.016 0.000 1.089 75 V CB 0.497 32.311 31.823 -0.014 0.000 0.756 75 V HN 0.252 nan 8.190 nan 0.000 0.471 76 I N -0.844 119.717 120.570 -0.015 0.000 3.325 76 I HA 0.396 4.566 4.170 -0.000 0.000 0.237 76 I C 2.167 178.277 176.117 -0.013 0.000 1.068 76 I CA 1.062 62.354 61.300 -0.014 0.000 1.511 76 I CB -0.832 37.161 38.000 -0.013 0.000 1.409 76 I HN 0.366 nan 8.210 nan 0.000 0.464 77 G N 1.728 110.522 108.800 -0.011 0.000 3.024 77 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.339 77 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.339 77 G C 0.778 175.672 174.900 -0.009 0.000 1.200 77 G CA 0.704 45.798 45.100 -0.010 0.000 0.968 77 G HN 0.404 nan 8.290 nan 0.000 0.593 78 K N 1.649 122.043 120.400 -0.010 0.000 2.199 78 K HA 0.258 4.578 4.320 -0.000 0.000 0.226 78 K C 0.301 176.896 176.600 -0.009 0.000 1.237 78 K CA 0.451 56.733 56.287 -0.009 0.000 1.170 78 K CB -0.423 32.072 32.500 -0.009 0.000 1.418 78 K HN 0.328 nan 8.250 nan 0.000 0.255 79 K N 1.318 121.714 120.400 -0.008 0.000 3.100 79 K HA -0.241 4.079 4.320 -0.000 0.000 0.261 79 K C 0.621 177.216 176.600 -0.008 0.000 0.920 79 K CA 1.106 57.389 56.287 -0.008 0.000 0.683 79 K CB -1.847 30.649 32.500 -0.006 0.000 1.349 79 K HN 0.979 nan 8.250 nan 0.000 0.473 80 G N -0.983 107.811 108.800 -0.010 0.000 2.157 80 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.248 80 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.248 80 G C 0.704 175.597 174.900 -0.011 0.000 0.979 80 G CA 0.356 45.450 45.100 -0.011 0.000 0.650 80 G HN 0.387 nan 8.290 nan 0.000 0.529 81 E N 0.746 120.939 120.200 -0.011 0.000 2.106 81 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 81 E C 1.681 178.272 176.600 -0.015 0.000 0.984 81 E CA 1.740 58.133 56.400 -0.012 0.000 0.806 81 E CB -0.134 29.559 29.700 -0.011 0.000 0.750 81 E HN 0.566 nan 8.360 nan 0.000 0.458 82 D N -0.512 119.878 120.400 -0.017 0.000 2.317 82 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 82 D C 1.792 178.077 176.300 -0.025 0.000 0.966 82 D CA 0.879 54.867 54.000 -0.022 0.000 0.876 82 D CB 0.218 41.006 40.800 -0.020 0.000 0.927 82 D HN 0.225 nan 8.370 nan 0.000 0.519 83 V N -1.619 118.283 119.914 -0.020 0.000 3.541 83 V HA 0.093 4.213 4.120 -0.000 0.000 0.267 83 V C 1.785 177.868 176.094 -0.019 0.000 1.213 83 V CA 0.670 62.958 62.300 -0.020 0.000 1.149 83 V CB 0.222 32.035 31.823 -0.016 0.000 0.822 83 V HN -0.047 nan 8.190 nan 0.000 0.462 84 E N 1.295 121.484 120.200 -0.018 0.000 2.112 84 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 84 E C 1.650 178.238 176.600 -0.019 0.000 0.979 84 E CA 0.631 57.022 56.400 -0.015 0.000 0.814 84 E CB -0.047 29.646 29.700 -0.011 0.000 0.762 84 E HN 0.501 nan 8.360 nan 0.000 0.460 85 K N 0.568 120.950 120.400 -0.030 0.000 2.633 85 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 85 K C 1.575 178.135 176.600 -0.067 0.000 1.033 85 K CA 0.434 56.694 56.287 -0.046 0.000 0.980 85 K CB 0.121 32.588 32.500 -0.055 0.000 0.800 85 K HN 0.280 nan 8.250 nan 0.000 0.493 86 L N -1.852 119.344 121.223 -0.045 0.000 2.885 86 L HA 0.152 4.492 4.340 -0.000 0.000 0.251 86 L C 2.105 178.971 176.870 -0.008 0.000 1.071 86 L CA -0.212 54.603 54.840 -0.041 0.000 0.956 86 L CB 0.004 42.039 42.059 -0.039 0.000 1.483 86 L HN -0.081 nan 8.230 nan 0.000 0.525 87 R N 0.875 121.372 120.500 -0.006 0.000 2.127 87 R HA -0.112 4.228 4.340 -0.000 0.000 0.219 87 R C 2.164 178.471 176.300 0.011 0.000 1.133 87 R CA 1.355 57.456 56.100 0.002 0.000 0.890 87 R CB -0.291 30.008 30.300 -0.002 0.000 0.804 87 R HN -0.018 nan 8.270 nan 0.000 0.443 88 K N 1.109 121.515 120.400 0.010 0.000 2.103 88 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 88 K C 1.986 178.607 176.600 0.035 0.000 1.048 88 K CA 1.426 57.722 56.287 0.016 0.000 0.930 88 K CB -0.311 32.196 32.500 0.011 0.000 0.716 88 K HN 0.071 nan 8.250 nan 0.000 0.444 89 V N 1.302 121.242 119.914 0.043 0.000 2.324 89 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 89 V C 2.335 178.524 176.094 0.158 0.000 1.060 89 V CA 2.056 64.413 62.300 0.095 0.000 1.042 89 V CB -0.550 31.299 31.823 0.042 0.000 0.650 89 V HN 0.401 nan 8.190 nan 0.000 0.450 90 V N -2.365 117.617 119.914 0.114 0.000 3.621 90 V HA 0.505 4.625 4.120 -0.000 0.000 0.285 90 V C 1.746 177.871 176.094 0.052 0.000 1.346 90 V CA 0.922 63.293 62.300 0.119 0.000 1.104 90 V CB 0.032 31.925 31.823 0.116 0.000 0.913 90 V HN 0.314 nan 8.190 nan 0.000 0.432 91 A N -0.359 122.482 122.820 0.035 0.000 2.275 91 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 91 A C 1.526 179.113 177.584 0.005 0.000 1.201 91 A CA 1.039 53.082 52.037 0.011 0.000 0.843 91 A CB -0.160 18.843 19.000 0.007 0.000 0.873 91 A HN 0.567 nan 8.150 nan 0.000 0.492 92 D N -1.147 119.262 120.400 0.015 0.000 2.856 92 D HA 0.039 4.679 4.640 -0.000 0.000 0.283 92 D C 1.352 177.646 176.300 -0.010 0.000 1.051 92 D CA 0.187 54.189 54.000 0.004 0.000 0.965 92 D CB 0.037 40.847 40.800 0.016 0.000 1.201 92 D HN 0.160 nan 8.370 nan 0.000 0.474 93 I N 0.643 121.210 120.570 -0.005 0.000 3.083 93 I HA 0.126 4.296 4.170 -0.000 0.000 0.273 93 I C 1.438 177.524 176.117 -0.051 0.000 1.297 93 I CA 0.654 61.928 61.300 -0.043 0.000 1.452 93 I CB -0.327 37.619 38.000 -0.090 0.000 1.078 93 I HN 0.039 nan 8.210 nan 0.000 0.484 94 A N -0.675 122.121 122.820 -0.039 0.000 2.267 94 A HA 0.538 4.858 4.320 -0.000 0.000 0.213 94 A C 2.051 179.591 177.584 -0.073 0.000 1.192 94 A CA 0.610 52.611 52.037 -0.060 0.000 0.851 94 A CB -0.548 18.422 19.000 -0.051 0.000 0.881 94 A HN 0.626 nan 8.150 nan 0.000 0.494 95 G N -0.845 107.921 108.800 -0.057 0.000 2.900 95 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.223 95 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.223 95 G C 0.735 175.603 174.900 -0.054 0.000 1.293 95 G CA 0.906 45.972 45.100 -0.058 0.000 0.792 95 G HN 1.750 nan 8.290 nan 0.000 0.527 96 V N -1.040 118.835 119.914 -0.065 0.000 3.096 96 V HA 0.822 4.942 4.120 -0.000 0.000 0.319 96 V C -2.105 173.962 176.094 -0.045 0.000 1.082 96 V CA -2.213 60.051 62.300 -0.059 0.000 1.022 96 V CB 1.210 32.986 31.823 -0.078 0.000 1.103 96 V HN 0.223 nan 8.190 nan 0.000 0.455 97 P HA 0.297 nan 4.420 nan 0.000 0.265 97 P C -0.679 176.607 177.300 -0.025 0.000 1.187 97 P CA 0.523 63.608 63.100 -0.025 0.000 0.766 97 P CB 0.379 32.066 31.700 -0.021 0.000 0.820 98 A N 3.087 125.898 122.820 -0.015 0.000 2.267 98 A HA 0.275 4.595 4.320 -0.000 0.000 0.315 98 A C 0.147 177.729 177.584 -0.005 0.000 1.297 98 A CA -0.444 51.586 52.037 -0.010 0.000 0.865 98 A CB 0.257 19.255 19.000 -0.003 0.000 1.165 98 A HN 0.534 nan 8.150 nan 0.000 0.513 99 Q N 3.148 122.946 119.800 -0.003 0.000 3.181 99 Q HA 0.238 4.578 4.340 -0.000 0.000 0.293 99 Q C 0.016 176.017 176.000 0.003 0.000 1.406 99 Q CA -0.582 55.221 55.803 -0.000 0.000 1.026 99 Q CB -0.442 28.297 28.738 0.002 0.000 1.630 99 Q HN 0.790 nan 8.270 nan 0.000 0.553 100 I N 2.171 122.742 120.570 0.001 0.000 3.184 100 I HA -0.230 3.940 4.170 -0.000 0.000 0.333 100 I C -1.122 174.994 176.117 -0.002 0.000 1.214 100 I CA 1.220 62.520 61.300 0.001 0.000 1.465 100 I CB 0.074 38.073 38.000 -0.002 0.000 1.308 100 I HN 0.515 nan 8.210 nan 0.000 0.525 101 N N 7.263 125.961 118.700 -0.004 0.000 2.416 101 N HA 0.699 5.439 4.740 -0.000 0.000 0.276 101 N C -1.139 174.354 175.510 -0.028 0.000 1.261 101 N CA -0.347 52.694 53.050 -0.015 0.000 0.790 101 N CB 1.999 40.479 38.487 -0.012 0.000 1.554 101 N HN 0.657 nan 8.380 nan 0.000 0.481 102 I N -2.508 118.033 120.570 -0.049 0.000 2.913 102 I HA 0.920 5.090 4.170 -0.000 0.000 0.302 102 I C -1.330 174.714 176.117 -0.122 0.000 1.246 102 I CA -1.027 60.229 61.300 -0.074 0.000 1.010 102 I CB 2.262 40.234 38.000 -0.046 0.000 1.259 102 I HN 0.467 nan 8.210 nan 0.000 0.434 103 A N 3.638 126.338 122.820 -0.199 0.000 2.386 103 A HA 0.649 4.969 4.320 -0.000 0.000 0.311 103 A C -0.729 176.774 177.584 -0.134 0.000 1.068 103 A CA -0.572 51.322 52.037 -0.238 0.000 0.743 103 A CB 1.699 20.382 19.000 -0.528 0.000 1.258 103 A HN 0.906 nan 8.150 nan 0.000 0.429 104 E N 0.814 120.974 120.200 -0.067 0.000 2.312 104 E HA 0.592 4.942 4.350 -0.000 0.000 0.259 104 E C -1.345 175.265 176.600 0.017 0.000 1.122 104 E CA -0.444 55.945 56.400 -0.018 0.000 0.922 104 E CB 1.242 30.934 29.700 -0.013 0.000 1.109 104 E HN 0.356 nan 8.360 nan 0.000 0.442 105 V N 4.578 124.508 119.914 0.026 0.000 2.385 105 V HA 0.194 4.314 4.120 -0.000 0.000 0.277 105 V C -0.286 175.822 176.094 0.024 0.000 1.012 105 V CA -0.913 61.411 62.300 0.041 0.000 0.832 105 V CB 0.824 32.678 31.823 0.051 0.000 1.028 105 V HN 0.629 nan 8.190 nan 0.000 0.436 106 R N 4.210 124.722 120.500 0.020 0.000 2.537 106 R HA 0.215 4.555 4.340 -0.000 0.000 0.280 106 R C -0.086 176.220 176.300 0.010 0.000 1.058 106 R CA -0.175 55.932 56.100 0.012 0.000 1.057 106 R CB -0.267 30.039 30.300 0.010 0.000 0.973 106 R HN 0.724 nan 8.270 nan 0.000 0.438 107 K N 2.189 122.593 120.400 0.006 0.000 4.868 107 K HA -0.106 4.213 4.320 -0.000 0.000 0.314 107 K C -1.923 174.680 176.600 0.005 0.000 0.932 107 K CA 0.515 56.805 56.287 0.004 0.000 0.998 107 K CB -0.758 31.744 32.500 0.002 0.000 1.704 107 K HN 0.588 nan 8.250 nan 0.000 0.426 108 P HA -0.151 nan 4.420 nan 0.000 0.225 108 P C 0.856 178.156 177.300 0.001 0.000 1.156 108 P CA 1.112 64.215 63.100 0.005 0.000 0.787 108 P CB 0.326 32.029 31.700 0.005 0.000 0.802 109 E N -0.341 119.860 120.200 0.001 0.000 2.516 109 E HA -0.029 4.321 4.350 -0.000 0.000 0.199 109 E C 1.560 178.163 176.600 0.005 0.000 1.069 109 E CA 0.236 56.637 56.400 0.002 0.000 0.876 109 E CB -0.922 28.779 29.700 0.002 0.000 0.843 109 E HN 0.229 nan 8.360 nan 0.000 0.530 110 L N -0.748 120.477 121.223 0.004 0.000 2.731 110 L HA 0.228 4.568 4.340 -0.000 0.000 0.240 110 L C 0.078 176.950 176.870 0.002 0.000 1.120 110 L CA -0.051 54.792 54.840 0.006 0.000 0.913 110 L CB 0.595 42.654 42.059 0.001 0.000 1.213 110 L HN -0.133 nan 8.230 nan 0.000 0.515 111 D N 0.619 121.017 120.400 -0.003 0.000 2.336 111 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 111 D C 1.163 177.447 176.300 -0.027 0.000 1.213 111 D CA 0.633 54.626 54.000 -0.012 0.000 0.870 111 D CB 2.005 42.800 40.800 -0.008 0.000 1.076 111 D HN 0.314 nan 8.370 nan 0.000 0.483 112 A N 5.520 128.319 122.820 -0.035 0.000 1.870 112 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 112 A C 2.047 179.568 177.584 -0.105 0.000 1.224 112 A CA 2.070 54.064 52.037 -0.071 0.000 0.650 112 A CB -0.496 18.451 19.000 -0.088 0.000 0.836 112 A HN 0.699 nan 8.150 nan 0.000 0.454 113 K N -0.779 119.559 120.400 -0.103 0.000 2.074 113 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 113 K C 2.002 178.557 176.600 -0.076 0.000 1.048 113 K CA 1.722 57.947 56.287 -0.104 0.000 0.926 113 K CB -0.316 32.139 32.500 -0.076 0.000 0.713 113 K HN 0.533 nan 8.250 nan 0.000 0.444 114 L N -0.146 121.048 121.223 -0.049 0.000 2.044 114 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 114 L C 2.372 179.222 176.870 -0.034 0.000 1.075 114 L CA 0.794 55.615 54.840 -0.032 0.000 0.747 114 L CB -0.395 41.655 42.059 -0.016 0.000 0.903 114 L HN 0.115 nan 8.230 nan 0.000 0.435 115 V N -0.026 119.867 119.914 -0.034 0.000 2.720 115 V HA -0.224 3.896 4.120 -0.000 0.000 0.256 115 V C 2.474 178.545 176.094 -0.038 0.000 1.082 115 V CA 1.639 63.923 62.300 -0.026 0.000 1.101 115 V CB 0.005 31.820 31.823 -0.013 0.000 0.693 115 V HN 0.431 nan 8.190 nan 0.000 0.479 116 A N -0.580 122.200 122.820 -0.066 0.000 1.898 116 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 116 A C 1.951 179.496 177.584 -0.065 0.000 1.183 116 A CA 1.553 53.539 52.037 -0.085 0.000 0.622 116 A CB -0.558 18.352 19.000 -0.150 0.000 0.824 116 A HN 0.574 nan 8.150 nan 0.000 0.444 117 D N -0.189 120.175 120.400 -0.059 0.000 2.218 117 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 117 D C 2.202 178.485 176.300 -0.028 0.000 0.976 117 D CA 1.405 55.379 54.000 -0.044 0.000 0.853 117 D CB -0.284 40.495 40.800 -0.036 0.000 0.939 117 D HN 0.450 nan 8.370 nan 0.000 0.481 118 S N 0.596 116.281 115.700 -0.024 0.000 2.353 118 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 118 S C 2.033 176.626 174.600 -0.012 0.000 1.035 118 S CA 0.880 59.070 58.200 -0.016 0.000 1.025 118 S CB -0.273 62.918 63.200 -0.015 0.000 0.902 118 S HN 0.240 nan 8.310 nan 0.000 0.440 119 I N 0.754 121.316 120.570 -0.013 0.000 2.761 119 I HA -0.021 4.149 4.170 -0.000 0.000 0.261 119 I C 1.728 177.843 176.117 -0.002 0.000 1.198 119 I CA 0.919 62.218 61.300 -0.001 0.000 1.482 119 I CB -0.486 37.519 38.000 0.007 0.000 1.100 119 I HN 0.291 nan 8.210 nan 0.000 0.445 120 T N -0.483 114.059 114.554 -0.020 0.000 3.169 120 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 120 T C 1.562 176.250 174.700 -0.021 0.000 1.111 120 T CA 0.537 62.618 62.100 -0.032 0.000 1.010 120 T CB 0.086 68.919 68.868 -0.057 0.000 0.984 120 T HN 0.177 nan 8.240 nan 0.000 0.537 121 S N 0.829 116.524 115.700 -0.008 0.000 2.632 121 S HA 0.065 4.535 4.470 -0.000 0.000 0.237 121 S C 1.771 176.376 174.600 0.008 0.000 1.037 121 S CA -0.456 57.744 58.200 0.001 0.000 1.009 121 S CB 0.408 63.607 63.200 -0.001 0.000 0.974 121 S HN 0.679 nan 8.310 nan 0.000 0.544 122 Q N 0.083 119.889 119.800 0.009 0.000 2.322 122 Q HA 0.378 4.718 4.340 -0.000 0.000 0.250 122 Q C 1.589 177.606 176.000 0.028 0.000 0.853 122 Q CA -0.016 55.795 55.803 0.014 0.000 0.951 122 Q CB -0.337 28.404 28.738 0.006 0.000 1.114 122 Q HN 0.303 nan 8.270 nan 0.000 0.523 123 L N 1.137 122.381 121.223 0.035 0.000 2.376 123 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 123 L C 0.763 177.668 176.870 0.059 0.000 1.133 123 L CA 1.000 55.876 54.840 0.061 0.000 0.816 123 L CB 0.314 42.412 42.059 0.064 0.000 0.933 123 L HN 0.199 nan 8.230 nan 0.000 0.449 124 E N -0.831 119.394 120.200 0.042 0.000 2.479 124 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 124 E C 1.232 177.857 176.600 0.041 0.000 1.049 124 E CA 0.138 56.566 56.400 0.045 0.000 0.870 124 E CB 0.211 29.937 29.700 0.045 0.000 0.944 124 E HN 0.167 nan 8.360 nan 0.000 0.492 125 R N 0.546 121.068 120.500 0.038 0.000 2.397 125 R HA 0.252 4.592 4.340 -0.000 0.000 0.241 125 R C -0.179 176.142 176.300 0.035 0.000 0.914 125 R CA -0.192 55.926 56.100 0.030 0.000 1.071 125 R CB 0.344 30.657 30.300 0.021 0.000 1.116 125 R HN -0.045 nan 8.270 nan 0.000 0.524 126 R N 0.373 120.904 120.500 0.051 0.000 3.322 126 R HA -0.073 4.267 4.340 -0.000 0.000 0.266 126 R C 0.764 177.089 176.300 0.042 0.000 1.072 126 R CA 0.897 57.034 56.100 0.061 0.000 0.715 126 R CB -2.936 27.398 30.300 0.057 0.000 1.199 126 R HN 0.276 nan 8.270 nan 0.000 0.421 127 V N -2.873 117.063 119.914 0.036 0.000 3.647 127 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 127 V C 1.026 177.109 176.094 -0.018 0.000 1.314 127 V CA 0.451 62.754 62.300 0.006 0.000 1.125 127 V CB -0.190 31.632 31.823 -0.001 0.000 0.907 127 V HN 0.422 nan 8.190 nan 0.000 0.434 128 M N 0.518 120.127 119.600 0.015 0.000 4.043 128 M HA -0.210 4.270 4.480 -0.000 0.000 0.157 128 M C 0.716 176.930 176.300 -0.144 0.000 1.532 128 M CA 0.559 55.825 55.300 -0.057 0.000 1.096 128 M CB -1.003 31.490 32.600 -0.179 0.000 1.346 128 M HN 0.629 nan 8.290 nan 0.000 0.195 129 F N 2.316 122.268 119.950 0.004 0.000 2.063 129 F HA -0.328 4.199 4.527 0.000 0.000 0.296 129 F C 1.809 177.587 175.800 -0.037 0.000 1.093 129 F CA 2.188 60.185 58.000 -0.004 0.000 1.229 129 F CB -0.923 38.090 39.000 0.022 0.000 0.971 129 F HN 0.640 nan 8.300 nan 0.000 0.491 130 R N 0.864 120.734 120.500 -1.050 0.000 2.317 130 R HA -0.280 4.060 4.340 -0.000 0.000 0.222 130 R C 2.293 178.374 176.300 -0.365 0.000 1.087 130 R CA 2.628 58.327 56.100 -0.669 0.000 0.840 130 R CB -0.985 28.891 30.300 -0.708 0.000 0.874 130 R HN 0.383 nan 8.270 nan 0.000 0.418 131 R N 0.210 120.534 120.500 -0.294 0.000 2.103 131 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 131 R C 2.488 178.691 176.300 -0.162 0.000 1.142 131 R CA 1.435 57.416 56.100 -0.199 0.000 0.960 131 R CB -0.661 29.554 30.300 -0.143 0.000 0.858 131 R HN 0.415 nan 8.270 nan 0.000 0.439 132 A N 2.365 125.110 122.820 -0.124 0.000 1.903 132 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 132 A C 2.331 179.872 177.584 -0.071 0.000 1.191 132 A CA 2.213 54.211 52.037 -0.066 0.000 0.638 132 A CB -0.599 18.394 19.000 -0.012 0.000 0.823 132 A HN 0.421 nan 8.150 nan 0.000 0.451 133 M N -2.016 117.528 119.600 -0.094 0.000 2.160 133 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 133 M C 2.080 178.262 176.300 -0.198 0.000 1.073 133 M CA 2.000 57.241 55.300 -0.098 0.000 1.142 133 M CB -0.658 31.910 32.600 -0.054 0.000 1.358 133 M HN 0.210 nan 8.290 nan 0.000 0.422 134 K N 1.650 121.827 120.400 -0.371 0.000 2.015 134 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 134 K C 2.157 178.658 176.600 -0.165 0.000 1.052 134 K CA 2.264 58.322 56.287 -0.382 0.000 0.937 134 K CB -0.567 31.700 32.500 -0.389 0.000 0.719 134 K HN 0.455 nan 8.250 nan 0.000 0.446 135 R N -0.044 120.380 120.500 -0.127 0.000 2.094 135 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 135 R C 2.200 178.473 176.300 -0.045 0.000 1.137 135 R CA 1.705 57.763 56.100 -0.071 0.000 0.943 135 R CB -0.479 29.784 30.300 -0.062 0.000 0.850 135 R HN 0.339 nan 8.270 nan 0.000 0.433 136 A N -0.116 122.679 122.820 -0.042 0.000 2.234 136 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 136 A C 1.945 179.532 177.584 0.006 0.000 1.167 136 A CA 1.359 53.388 52.037 -0.014 0.000 0.698 136 A CB -0.123 18.873 19.000 -0.007 0.000 0.779 136 A HN 0.258 nan 8.150 nan 0.000 0.475 137 V N -1.664 118.250 119.914 0.000 0.000 2.581 137 V HA -0.138 3.982 4.120 -0.000 0.000 0.240 137 V C 2.425 178.534 176.094 0.026 0.000 1.054 137 V CA 1.534 63.852 62.300 0.031 0.000 1.076 137 V CB -0.782 31.068 31.823 0.045 0.000 0.748 137 V HN 0.479 nan 8.190 nan 0.000 0.474 138 Q N 1.882 121.687 119.800 0.008 0.000 2.029 138 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 138 Q C 1.161 177.167 176.000 0.011 0.000 0.999 138 Q CA 1.766 57.574 55.803 0.009 0.000 0.857 138 Q CB -0.433 28.302 28.738 -0.004 0.000 0.926 138 Q HN 0.837 nan 8.270 nan 0.000 0.415 139 N N -0.575 118.128 118.700 0.005 0.000 2.971 139 N HA 0.222 4.962 4.740 -0.000 0.000 0.294 139 N C -0.197 175.321 175.510 0.014 0.000 1.210 139 N CA 0.526 53.580 53.050 0.006 0.000 1.157 139 N CB 1.050 39.538 38.487 0.000 0.000 1.450 139 N HN 0.229 nan 8.380 nan 0.000 0.527 140 A N 1.274 124.106 122.820 0.021 0.000 1.608 140 A HA 0.007 4.327 4.320 -0.000 0.000 0.188 140 A C 1.462 179.067 177.584 0.035 0.000 2.043 140 A CA -0.133 51.922 52.037 0.031 0.000 1.646 140 A CB -0.016 19.012 19.000 0.046 0.000 1.588 140 A HN 0.263 nan 8.150 nan 0.000 0.277 141 M N 0.409 120.032 119.600 0.038 0.000 2.541 141 M HA 0.202 4.682 4.480 -0.000 0.000 0.252 141 M C 1.821 178.136 176.300 0.025 0.000 1.125 141 M CA 1.050 56.372 55.300 0.038 0.000 1.091 141 M CB -0.772 31.855 32.600 0.045 0.000 1.420 141 M HN 0.610 nan 8.290 nan 0.000 0.486 142 R N 0.772 121.283 120.500 0.019 0.000 2.051 142 R HA -0.011 4.329 4.340 -0.000 0.000 0.225 142 R C 0.363 176.669 176.300 0.009 0.000 1.155 142 R CA 0.841 56.949 56.100 0.012 0.000 0.945 142 R CB -0.067 30.238 30.300 0.009 0.000 0.840 142 R HN 0.134 nan 8.270 nan 0.000 0.432 143 L N 2.276 123.504 121.223 0.008 0.000 2.416 143 L HA 0.218 4.558 4.340 -0.000 0.000 0.243 143 L C 0.820 177.691 176.870 0.002 0.000 1.373 143 L CA 1.087 55.929 54.840 0.004 0.000 1.227 143 L CB 0.092 42.153 42.059 0.004 0.000 1.428 143 L HN 0.663 nan 8.230 nan 0.000 0.425 144 G N 1.229 110.030 108.800 0.001 0.000 2.547 144 G HA2 0.092 4.052 3.960 -0.000 0.000 0.271 144 G HA3 0.092 4.052 3.960 -0.000 0.000 0.271 144 G C 0.253 175.151 174.900 -0.003 0.000 1.209 144 G CA -0.250 44.846 45.100 -0.005 0.000 0.959 144 G HN 1.539 nan 8.290 nan 0.000 0.563 145 A N -1.899 120.908 122.820 -0.022 0.000 2.437 145 A HA 0.084 4.404 4.320 -0.000 0.000 0.686 145 A C 0.766 178.355 177.584 0.009 0.000 0.152 145 A CA 2.181 54.203 52.037 -0.024 0.000 0.079 145 A CB -0.829 18.178 19.000 0.011 0.000 3.971 145 A HN 1.692 nan 8.150 nan 0.000 0.548 146 K N 0.682 121.091 120.400 0.015 0.000 2.402 146 K HA 0.377 4.697 4.320 -0.000 0.000 0.203 146 K C 0.715 177.495 176.600 0.301 0.000 1.077 146 K CA 0.758 57.124 56.287 0.132 0.000 1.051 146 K CB 1.290 33.868 32.500 0.130 0.000 0.907 146 K HN 1.514 nan 8.250 nan 0.000 0.554 147 G N 1.647 110.651 108.800 0.339 0.000 2.734 147 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 147 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 147 G C -2.006 173.054 174.900 0.265 0.000 1.422 147 G CA -0.390 44.922 45.100 0.353 0.000 1.177 147 G HN 0.026 nan 8.290 nan 0.000 0.565 148 I N 0.786 121.475 120.570 0.199 0.000 2.656 148 I HA 0.822 4.992 4.170 -0.000 0.000 0.292 148 I C -1.519 174.725 176.117 0.212 0.000 1.144 148 I CA -1.237 60.183 61.300 0.200 0.000 1.038 148 I CB 2.280 40.369 38.000 0.148 0.000 1.244 148 I HN 0.344 nan 8.210 nan 0.000 0.420 149 K N 7.601 128.178 120.400 0.295 0.000 2.695 149 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 149 K C -1.744 175.154 176.600 0.497 0.000 1.016 149 K CA -0.440 56.053 56.287 0.342 0.000 0.928 149 K CB 1.618 34.280 32.500 0.270 0.000 1.235 149 K HN 0.622 nan 8.250 nan 0.000 0.467 150 V N 0.024 120.163 119.914 0.374 0.000 2.837 150 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 150 V C -0.397 175.953 176.094 0.427 0.000 1.059 150 V CA -0.435 62.070 62.300 0.343 0.000 1.004 150 V CB 1.736 33.671 31.823 0.188 0.000 1.045 150 V HN 0.828 nan 8.190 nan 0.000 0.465 151 E N 2.267 122.694 120.200 0.379 0.000 2.404 151 E HA 0.392 4.742 4.350 -0.000 0.000 0.298 151 E C -1.371 175.376 176.600 0.245 0.000 0.908 151 E CA -0.559 56.078 56.400 0.395 0.000 0.808 151 E CB 2.160 32.184 29.700 0.539 0.000 1.380 151 E HN 1.146 nan 8.360 nan 0.000 0.392 152 V N 1.832 121.871 119.914 0.209 0.000 2.607 152 V HA 0.846 4.966 4.120 -0.000 0.000 0.289 152 V C -0.446 175.694 176.094 0.077 0.000 1.053 152 V CA -0.049 62.321 62.300 0.116 0.000 0.996 152 V CB 1.370 33.261 31.823 0.112 0.000 0.995 152 V HN 0.605 nan 8.190 nan 0.000 0.476 153 S N 2.466 118.180 115.700 0.023 0.000 2.689 153 S HA 0.951 5.420 4.470 -0.000 0.000 0.274 153 S C -0.126 174.454 174.600 -0.034 0.000 1.176 153 S CA -0.001 58.198 58.200 -0.001 0.000 1.014 153 S CB 0.947 64.171 63.200 0.040 0.000 1.071 153 S HN 2.251 nan 8.310 nan 0.000 0.478 154 G N 2.026 110.782 108.800 -0.073 0.000 2.368 154 G HA2 0.240 4.200 3.960 -0.000 0.000 0.269 154 G HA3 0.240 4.200 3.960 -0.000 0.000 0.269 154 G C -1.513 173.329 174.900 -0.098 0.000 1.291 154 G CA -1.141 43.922 45.100 -0.062 0.000 0.903 154 G HN 0.542 nan 8.290 nan 0.000 0.483 155 R N 1.288 121.751 120.500 -0.063 0.000 4.045 155 R HA 0.109 4.449 4.340 -0.000 0.000 0.174 155 R C 0.368 176.598 176.300 -0.117 0.000 1.805 155 R CA -0.047 56.007 56.100 -0.078 0.000 1.368 155 R CB -1.277 29.006 30.300 -0.028 0.000 1.362 155 R HN 0.372 nan 8.270 nan 0.000 0.777 156 L N 1.155 122.232 121.223 -0.244 0.000 2.562 156 L HA -0.011 4.329 4.340 -0.000 0.000 0.271 156 L C 1.573 178.386 176.870 -0.095 0.000 1.167 156 L CA 0.649 55.205 54.840 -0.474 0.000 0.917 156 L CB 0.183 41.531 42.059 -1.185 0.000 1.187 156 L HN 0.760 nan 8.230 nan 0.000 0.482 157 G N 2.611 111.503 108.800 0.153 0.000 2.302 157 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 157 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 157 G C 0.883 175.838 174.900 0.093 0.000 0.995 157 G CA 0.251 45.491 45.100 0.233 0.000 0.622 157 G HN 1.499 nan 8.290 nan 0.000 0.538 158 G N -1.246 107.543 108.800 -0.019 0.000 2.141 158 G HA2 0.348 4.308 3.960 -0.000 0.000 0.164 158 G HA3 0.348 4.308 3.960 -0.000 0.000 0.164 158 G C 0.539 175.242 174.900 -0.328 0.000 1.009 158 G CA 0.940 45.890 45.100 -0.250 0.000 0.677 158 G HN 2.228 nan 8.290 nan 0.000 0.508 159 A N -0.115 122.607 122.820 -0.164 0.000 2.462 159 A HA 0.653 4.973 4.320 -0.000 0.000 0.243 159 A C 1.255 178.750 177.584 -0.149 0.000 1.076 159 A CA 1.249 53.211 52.037 -0.125 0.000 0.773 159 A CB 0.387 19.352 19.000 -0.059 0.000 1.010 159 A HN 0.662 nan 8.150 nan 0.000 0.493 160 E N 1.218 121.345 120.200 -0.123 0.000 2.033 160 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 160 E C 0.943 177.502 176.600 -0.069 0.000 1.011 160 E CA 1.727 58.067 56.400 -0.100 0.000 0.815 160 E CB -0.113 29.549 29.700 -0.063 0.000 0.755 160 E HN 0.727 nan 8.360 nan 0.000 0.451 161 I N -0.494 120.046 120.570 -0.050 0.000 2.365 161 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 161 I C -0.030 176.062 176.117 -0.041 0.000 1.004 161 I CA -0.780 60.499 61.300 -0.036 0.000 1.311 161 I CB 0.270 38.256 38.000 -0.022 0.000 1.401 161 I HN 0.045 nan 8.210 nan 0.000 0.491 162 A N 7.425 130.223 122.820 -0.038 0.000 2.332 162 A HA 0.694 5.014 4.320 -0.000 0.000 0.258 162 A C 0.618 178.180 177.584 -0.037 0.000 1.087 162 A CA -0.320 51.690 52.037 -0.044 0.000 0.802 162 A CB 0.611 19.590 19.000 -0.034 0.000 1.042 162 A HN 0.990 nan 8.150 nan 0.000 0.489 163 R N -0.709 119.762 120.500 -0.048 0.000 2.994 163 R HA 0.831 5.171 4.340 -0.000 0.000 0.106 163 R C -0.810 175.475 176.300 -0.025 0.000 0.654 163 R CA 0.094 56.177 56.100 -0.029 0.000 0.423 163 R CB 0.772 31.066 30.300 -0.010 0.000 0.572 163 R HN 0.888 nan 8.270 nan 0.000 0.333 164 T N 0.393 114.951 114.554 0.006 0.000 4.033 164 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 164 T C -1.742 173.065 174.700 0.178 0.000 0.614 164 T CA -0.479 61.649 62.100 0.047 0.000 0.886 164 T CB 0.222 69.102 68.868 0.019 0.000 1.286 164 T HN 0.555 nan 8.240 nan 0.000 0.479 165 E N 2.281 122.645 120.200 0.272 0.000 2.314 165 E HA 0.613 4.963 4.350 -0.000 0.000 0.262 165 E C 0.460 177.470 176.600 0.684 0.000 1.093 165 E CA -0.557 56.180 56.400 0.562 0.000 0.908 165 E CB 1.118 31.102 29.700 0.473 0.000 1.091 165 E HN 0.802 nan 8.360 nan 0.000 0.425 166 W N -0.562 120.876 121.300 0.229 0.000 4.600 166 W HA 0.307 4.967 4.660 0.000 0.000 0.182 166 W C -0.816 175.927 176.519 0.375 0.000 2.575 166 W CA -0.512 56.979 57.345 0.243 0.000 2.151 166 W CB 0.374 29.920 29.460 0.144 0.000 1.520 166 W HN 0.450 nan 8.180 nan 0.000 0.733 167 Y N 2.234 122.212 120.300 -0.537 0.000 2.650 167 Y HA -0.148 4.402 4.550 -0.000 0.000 0.025 167 Y C 0.045 175.873 175.900 -0.120 0.000 1.872 167 Y CA 0.099 57.982 58.100 -0.362 0.000 1.319 167 Y CB -0.589 37.787 38.460 -0.140 0.000 1.976 167 Y HN 0.503 nan 8.280 nan 0.000 0.273 168 R N 2.313 122.786 120.500 -0.044 0.000 2.807 168 R HA 0.833 5.173 4.340 -0.000 0.000 0.276 168 R C -1.490 174.838 176.300 0.047 0.000 0.979 168 R CA -0.911 55.228 56.100 0.066 0.000 0.928 168 R CB 2.206 32.547 30.300 0.069 0.000 1.191 168 R HN 0.501 nan 8.270 nan 0.000 0.471 169 E N 1.639 121.886 120.200 0.079 0.000 2.304 169 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 169 E C -0.627 176.019 176.600 0.077 0.000 0.898 169 E CA 0.431 56.870 56.400 0.066 0.000 0.764 169 E CB 1.819 31.567 29.700 0.080 0.000 1.216 169 E HN 0.918 nan 8.360 nan 0.000 0.419 170 G N 3.352 112.187 108.800 0.057 0.000 2.542 170 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 170 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 170 G C -0.994 173.924 174.900 0.028 0.000 1.286 170 G CA -0.093 45.049 45.100 0.069 0.000 0.904 170 G HN 0.774 nan 8.290 nan 0.000 0.577 171 R N -1.134 119.372 120.500 0.009 0.000 2.360 171 R HA 0.647 4.987 4.340 -0.000 0.000 0.318 171 R C -0.787 175.323 176.300 -0.317 0.000 0.950 171 R CA -0.862 55.149 56.100 -0.148 0.000 0.837 171 R CB 1.902 32.081 30.300 -0.202 0.000 1.165 171 R HN 0.705 nan 8.270 nan 0.000 0.458 172 V N 3.359 123.134 119.914 -0.231 0.000 2.294 172 V HA 0.243 4.363 4.120 -0.000 0.000 0.258 172 V C -1.982 173.967 176.094 -0.242 0.000 1.080 172 V CA -1.694 60.479 62.300 -0.211 0.000 1.128 172 V CB 0.601 32.385 31.823 -0.065 0.000 1.323 172 V HN 0.799 nan 8.190 nan 0.000 0.498 173 P HA -0.015 nan 4.420 nan 0.000 0.245 173 P C 1.052 178.275 177.300 -0.128 0.000 1.347 173 P CA 0.167 63.145 63.100 -0.202 0.000 1.314 173 P CB 0.463 32.021 31.700 -0.237 0.000 1.679 174 L N 1.324 122.456 121.223 -0.151 0.000 2.651 174 L HA -0.154 4.186 4.340 -0.000 0.000 0.236 174 L C 1.186 177.863 176.870 -0.321 0.000 1.173 174 L CA 1.757 56.450 54.840 -0.245 0.000 0.843 174 L CB -1.148 40.695 42.059 -0.360 0.000 0.964 174 L HN 0.432 nan 8.230 nan 0.000 0.454 175 H N -2.500 116.515 119.070 -0.093 0.000 3.058 175 H HA 0.107 4.663 4.556 -0.000 0.000 0.258 175 H C 0.574 175.873 175.328 -0.048 0.000 1.015 175 H CA -0.051 55.956 56.048 -0.067 0.000 1.210 175 H CB 0.577 30.297 29.762 -0.069 0.000 1.481 175 H HN 0.014 nan 8.280 nan 0.000 0.492 176 T N 2.633 117.215 114.554 0.047 0.000 2.840 176 T HA 0.087 4.437 4.350 -0.000 0.000 0.276 176 T C 0.571 175.289 174.700 0.031 0.000 0.912 176 T CA -0.104 62.015 62.100 0.032 0.000 1.116 176 T CB -0.116 68.759 68.868 0.012 0.000 0.895 176 T HN 0.213 nan 8.240 nan 0.000 0.570 177 L N 4.445 125.685 121.223 0.028 0.000 2.974 177 L HA 0.157 4.497 4.340 -0.000 0.000 0.250 177 L C 1.451 178.339 176.870 0.029 0.000 1.376 177 L CA 0.248 55.100 54.840 0.019 0.000 1.170 177 L CB -0.818 41.250 42.059 0.015 0.000 1.577 177 L HN 0.634 nan 8.230 nan 0.000 0.429 178 R N -2.654 117.875 120.500 0.049 0.000 2.344 178 R HA 0.193 4.533 4.340 -0.000 0.000 0.186 178 R C 0.572 176.931 176.300 0.098 0.000 0.603 178 R CA 0.447 56.582 56.100 0.058 0.000 0.827 178 R CB -0.924 29.406 30.300 0.050 0.000 1.419 178 R HN -0.034 nan 8.270 nan 0.000 0.489 179 A N 2.247 125.156 122.820 0.149 0.000 2.302 179 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 179 A C -0.016 177.734 177.584 0.276 0.000 1.243 179 A CA 0.324 52.548 52.037 0.311 0.000 0.856 179 A CB -0.575 18.662 19.000 0.396 0.000 0.893 179 A HN 0.519 nan 8.150 nan 0.000 0.491 180 D N -0.026 120.451 120.400 0.128 0.000 3.218 180 D HA -0.215 4.425 4.640 -0.000 0.000 0.213 180 D C -0.577 175.789 176.300 0.110 0.000 1.192 180 D CA 0.876 54.917 54.000 0.068 0.000 0.940 180 D CB -1.283 39.519 40.800 0.003 0.000 0.841 180 D HN 0.512 nan 8.370 nan 0.000 0.391 181 I N 1.106 121.761 120.570 0.143 0.000 2.620 181 I HA 0.082 4.252 4.170 -0.000 0.000 0.280 181 I C 0.707 176.908 176.117 0.139 0.000 1.143 181 I CA -0.817 60.597 61.300 0.191 0.000 1.163 181 I CB 0.615 38.768 38.000 0.255 0.000 1.461 181 I HN 0.088 nan 8.210 nan 0.000 0.530 182 D N 4.061 124.513 120.400 0.086 0.000 2.488 182 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 182 D C -0.947 175.406 176.300 0.089 0.000 1.138 182 D CA 1.008 55.040 54.000 0.053 0.000 0.873 182 D CB 0.842 41.646 40.800 0.007 0.000 1.183 182 D HN 0.411 nan 8.370 nan 0.000 0.458 183 Y N 2.017 122.232 120.300 -0.142 0.000 2.441 183 Y HA 0.392 4.942 4.550 -0.000 0.000 0.334 183 Y C -1.669 174.082 175.900 -0.249 0.000 1.061 183 Y CA -0.951 56.979 58.100 -0.284 0.000 1.032 183 Y CB 1.306 39.489 38.460 -0.462 0.000 1.266 183 Y HN 0.273 nan 8.280 nan 0.000 0.441 184 N N 2.677 120.885 118.700 -0.819 0.000 2.235 184 N HA 0.509 5.249 4.740 -0.000 0.000 0.293 184 N C -1.107 173.953 175.510 -0.750 0.000 1.083 184 N CA -0.448 52.212 53.050 -0.650 0.000 0.801 184 N CB 2.221 40.536 38.487 -0.286 0.000 1.559 184 N HN 0.724 nan 8.380 nan 0.000 0.472 185 T N 0.343 114.581 114.554 -0.527 0.000 2.689 185 T HA 0.500 4.850 4.350 -0.000 0.000 0.308 185 T C -0.333 174.223 174.700 -0.240 0.000 1.021 185 T CA -0.364 61.519 62.100 -0.362 0.000 0.973 185 T CB 0.587 69.347 68.868 -0.181 0.000 1.113 185 T HN 0.416 nan 8.240 nan 0.000 0.522 186 S N -0.726 114.872 115.700 -0.170 0.000 2.720 186 S HA 0.186 4.656 4.470 -0.000 0.000 0.318 186 S C -0.922 173.610 174.600 -0.113 0.000 0.872 186 S CA -0.705 57.416 58.200 -0.131 0.000 0.794 186 S CB 0.754 63.875 63.200 -0.131 0.000 1.009 186 S HN 0.729 nan 8.310 nan 0.000 0.491 187 E N 1.860 121.986 120.200 -0.124 0.000 3.769 187 E HA 0.868 5.218 4.350 -0.000 0.000 0.318 187 E C -0.358 176.140 176.600 -0.170 0.000 0.894 187 E CA -0.510 55.800 56.400 -0.149 0.000 1.973 187 E CB 0.986 30.572 29.700 -0.191 0.000 1.858 187 E HN 1.048 nan 8.360 nan 0.000 0.628 188 A N 1.005 123.669 122.820 -0.258 0.000 1.818 188 A HA 0.140 4.460 4.320 -0.000 0.000 0.267 188 A C -1.700 175.769 177.584 -0.191 0.000 0.972 188 A CA -0.721 51.194 52.037 -0.203 0.000 0.890 188 A CB -0.190 18.766 19.000 -0.073 0.000 0.973 188 A HN 0.554 nan 8.150 nan 0.000 0.332 189 H N 3.123 122.198 119.070 0.008 0.000 3.045 189 H HA 0.215 4.771 4.556 -0.000 0.000 0.254 189 H C 0.926 176.256 175.328 0.004 0.000 1.747 189 H CA 0.958 57.008 56.048 0.004 0.000 1.444 189 H CB -0.455 29.305 29.762 -0.003 0.000 1.778 189 H HN 0.679 nan 8.280 nan 0.000 0.544 190 T N 0.448 115.059 114.554 0.095 0.000 2.715 190 T HA -0.005 4.345 4.350 -0.000 0.000 0.320 190 T C 1.684 176.398 174.700 0.023 0.000 1.046 190 T CA -0.181 61.965 62.100 0.076 0.000 0.983 190 T CB 0.661 69.594 68.868 0.109 0.000 1.183 190 T HN 0.397 nan 8.240 nan 0.000 0.522 191 T N -0.257 114.263 114.554 -0.056 0.000 2.985 191 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 191 T C 0.679 175.122 174.700 -0.429 0.000 1.076 191 T CA 1.189 63.091 62.100 -0.331 0.000 1.135 191 T CB -0.272 68.213 68.868 -0.638 0.000 0.890 191 T HN 0.603 nan 8.240 nan 0.000 0.480 192 Y N 0.716 121.032 120.300 0.027 0.000 2.682 192 Y HA 0.566 5.116 4.550 -0.000 0.000 0.251 192 Y C 1.104 177.015 175.900 0.019 0.000 1.172 192 Y CA -0.681 57.431 58.100 0.020 0.000 1.186 192 Y CB 0.748 39.217 38.460 0.015 0.000 1.216 192 Y HN 0.292 nan 8.280 nan 0.000 0.540 193 G N -0.161 108.721 108.800 0.136 0.000 2.347 193 G HA2 0.233 4.193 3.960 -0.000 0.000 0.321 193 G HA3 0.233 4.193 3.960 -0.000 0.000 0.321 193 G C -1.358 173.590 174.900 0.081 0.000 1.412 193 G CA -0.789 44.370 45.100 0.098 0.000 0.990 193 G HN 0.271 nan 8.290 nan 0.000 0.637 194 V N -0.893 119.057 119.914 0.060 0.000 2.508 194 V HA 0.623 4.743 4.120 -0.000 0.000 0.281 194 V C 0.830 176.926 176.094 0.003 0.000 1.041 194 V CA -0.547 61.768 62.300 0.024 0.000 1.016 194 V CB 1.021 32.850 31.823 0.011 0.000 0.984 194 V HN 0.650 nan 8.190 nan 0.000 0.478 195 I N 5.282 125.844 120.570 -0.014 0.000 2.316 195 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 195 I C 1.268 177.367 176.117 -0.030 0.000 1.107 195 I CA -0.074 61.216 61.300 -0.017 0.000 1.219 195 I CB 0.610 38.605 38.000 -0.009 0.000 1.455 195 I HN 0.894 nan 8.210 nan 0.000 0.498 196 G N 4.949 113.733 108.800 -0.026 0.000 2.432 196 G HA2 0.347 4.307 3.960 -0.000 0.000 0.239 196 G HA3 0.347 4.307 3.960 -0.000 0.000 0.239 196 G C -0.398 174.493 174.900 -0.016 0.000 1.291 196 G CA -0.033 45.048 45.100 -0.031 0.000 0.863 196 G HN 0.332 nan 8.290 nan 0.000 0.560 197 V N 2.741 122.631 119.914 -0.039 0.000 2.577 197 V HA 0.378 4.498 4.120 -0.000 0.000 0.303 197 V C -0.140 175.893 176.094 -0.101 0.000 1.042 197 V CA -0.849 61.434 62.300 -0.028 0.000 0.872 197 V CB 1.927 33.736 31.823 -0.023 0.000 0.998 197 V HN 0.816 nan 8.190 nan 0.000 0.423 198 K N 3.271 123.619 120.400 -0.087 0.000 2.156 198 K HA 0.867 5.187 4.320 -0.000 0.000 0.254 198 K C -0.917 175.477 176.600 -0.343 0.000 0.950 198 K CA -0.762 55.323 56.287 -0.337 0.000 0.849 198 K CB 2.351 34.672 32.500 -0.298 0.000 1.100 198 K HN 0.583 nan 8.250 nan 0.000 0.434 199 V N -1.780 117.768 119.914 -0.611 0.000 2.686 199 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 199 V C -1.527 174.417 176.094 -0.251 0.000 1.065 199 V CA -0.915 61.235 62.300 -0.250 0.000 0.894 199 V CB 1.337 33.072 31.823 -0.145 0.000 1.004 199 V HN 0.738 nan 8.190 nan 0.000 0.424 200 W N 4.428 125.844 121.300 0.193 0.000 2.600 200 W HA 0.756 5.416 4.660 -0.000 0.000 0.325 200 W C -0.999 175.606 176.519 0.143 0.000 1.034 200 W CA -0.793 56.676 57.345 0.207 0.000 1.226 200 W CB 2.332 31.897 29.460 0.176 0.000 1.379 200 W HN 0.547 nan 8.180 nan 0.000 0.466 201 I N 4.385 125.140 120.570 0.310 0.000 2.468 201 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 201 I C -1.041 175.222 176.117 0.243 0.000 1.039 201 I CA -0.862 60.576 61.300 0.231 0.000 1.074 201 I CB 1.905 39.979 38.000 0.125 0.000 1.228 201 I HN 0.169 nan 8.210 nan 0.000 0.436 202 F N 7.747 127.757 119.950 0.100 0.000 2.361 202 F HA 0.450 4.977 4.527 -0.000 0.000 0.364 202 F C 0.620 176.449 175.800 0.050 0.000 1.120 202 F CA -0.211 57.831 58.000 0.069 0.000 1.102 202 F CB 0.881 39.918 39.000 0.061 0.000 1.183 202 F HN 0.376 nan 8.300 nan 0.000 0.476 203 K N 3.696 123.771 120.400 -0.542 0.000 2.035 203 K HA 0.346 4.666 4.320 -0.000 0.000 0.213 203 K C 0.892 176.987 176.600 -0.843 0.000 1.027 203 K CA 0.663 56.638 56.287 -0.520 0.000 0.950 203 K CB -0.380 31.972 32.500 -0.248 0.000 0.790 203 K HN 0.748 nan 8.250 nan 0.000 0.448 204 G N -0.278 108.127 108.800 -0.659 0.000 2.788 204 G HA2 0.170 4.130 3.960 -0.000 0.000 0.293 204 G HA3 0.170 4.130 3.960 -0.000 0.000 0.293 204 G C -0.105 174.654 174.900 -0.235 0.000 1.305 204 G CA -0.439 44.396 45.100 -0.440 0.000 1.005 204 G HN 0.060 nan 8.290 nan 0.000 0.496 205 E N -0.613 119.598 120.200 0.019 0.000 1.994 205 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 205 E C 1.298 177.964 176.600 0.110 0.000 0.982 205 E CA 0.071 56.574 56.400 0.172 0.000 0.855 205 E CB -0.103 29.679 29.700 0.138 0.000 0.806 205 E HN 0.388 nan 8.360 nan 0.000 0.495 206 I N 0.000 120.607 120.570 0.062 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.328 61.300 0.047 0.000 1.566 206 I CB 0.000 38.021 38.000 0.034 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494