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 2rhu_1_A DATA FIRST_RESID 205 DATA SEQUENCE SWSWESYLEE QKAITAPVSL FQDSQAVTHN KNGFKLGMKL EGIDPQHPSM DATA SEQUENCE YFILTVAEVC GYRLRLHFDG YSEXHDFWVN ANSPDIHPAG WFEKTGHKLQ DATA SEQUENCE PPKGYKEEEF SWSQYLRSTR AQAAPKHLFV SQSHSPPPLG FQVGMKLEAV DATA SEQUENCE DRMNPSLVCV ASVTDVVDSR FLVHFDNWDD TYDYWCDPSS PYIHPVGWCQ DATA SEQUENCE KQGKPLTPPQ DYPDPDNFXW EKYLEETGAS AVPTWAFKVR PPHSFLVNMK DATA SEQUENCE LEAVDRRNPA LIRVASVEDV EDHRIKIHFD GWSHGYDFWI DADHPDIHPA DATA SEQUENCE GWCSKTGHPL QPPLGGGGSA PSTGG 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 205 S HA 0.000 nan 4.470 nan 0.000 0.327 205 S C 0.000 174.653 174.600 0.088 0.000 1.055 205 S CA 0.000 58.238 58.200 0.064 0.000 1.107 205 S CB 0.000 63.222 63.200 0.036 0.000 0.593 206 W N 4.740 126.000 121.300 -0.066 0.000 2.417 206 W HA 0.688 5.346 4.660 -0.004 0.000 0.317 206 W C -0.037 176.426 176.519 -0.093 0.000 1.121 206 W CA 0.148 57.430 57.345 -0.105 0.000 1.208 206 W CB 1.373 30.727 29.460 -0.177 0.000 1.253 206 W HN 0.743 nan 8.180 nan 0.000 0.533 207 S N 3.518 118.779 115.700 -0.731 0.000 2.546 207 S HA 0.288 4.756 4.470 -0.004 0.000 0.274 207 S C -0.172 173.847 174.600 -0.968 0.000 1.121 207 S CA -0.938 56.944 58.200 -0.530 0.000 0.887 207 S CB 0.640 63.713 63.200 -0.212 0.000 1.094 207 S HN 0.724 nan 8.310 nan 0.000 0.474 208 W N 1.405 122.415 121.300 -0.483 0.000 2.358 208 W HA -0.012 4.646 4.660 -0.004 0.000 0.303 208 W C 2.586 179.010 176.519 -0.158 0.000 1.208 208 W CA 1.391 58.578 57.345 -0.262 0.000 1.274 208 W CB 0.034 29.531 29.460 0.062 0.000 1.138 208 W HN 0.898 nan 8.180 nan 0.000 0.515 209 E N 0.265 120.526 120.200 0.102 0.000 2.058 209 E HA -0.201 4.146 4.350 -0.004 0.000 0.194 209 E C 1.976 178.565 176.600 -0.019 0.000 0.997 209 E CA 2.009 58.440 56.400 0.051 0.000 0.801 209 E CB -0.441 29.274 29.700 0.024 0.000 0.746 209 E HN 0.139 nan 8.360 nan 0.000 0.450 210 S N -0.170 115.458 115.700 -0.119 0.000 2.368 210 S HA -0.146 4.322 4.470 -0.004 0.000 0.224 210 S C 1.736 176.273 174.600 -0.106 0.000 1.029 210 S CA 1.063 59.183 58.200 -0.132 0.000 0.988 210 S CB -0.522 62.559 63.200 -0.197 0.000 0.838 210 S HN 0.382 nan 8.310 nan 0.000 0.462 211 Y N 2.426 122.507 120.300 -0.365 0.000 2.181 211 Y HA -0.046 4.501 4.550 -0.004 0.000 0.288 211 Y C 1.849 177.743 175.900 -0.010 0.000 1.146 211 Y CA 1.033 58.991 58.100 -0.237 0.000 1.164 211 Y CB -0.536 37.690 38.460 -0.391 0.000 0.982 211 Y HN 0.150 nan 8.280 nan 0.000 0.515 212 L N -0.355 120.900 121.223 0.053 0.000 2.083 212 L HA -0.197 4.140 4.340 -0.004 0.000 0.209 212 L C 2.452 179.295 176.870 -0.044 0.000 1.083 212 L CA 1.414 56.268 54.840 0.024 0.000 0.752 212 L CB -0.553 41.583 42.059 0.127 0.000 0.899 212 L HN 0.169 nan 8.230 nan 0.000 0.433 213 E N 0.084 120.265 120.200 -0.032 0.000 2.072 213 E HA -0.254 4.093 4.350 -0.004 0.000 0.191 213 E C 1.976 178.543 176.600 -0.055 0.000 0.985 213 E CA 1.145 57.525 56.400 -0.034 0.000 0.801 213 E CB -0.116 29.568 29.700 -0.025 0.000 0.750 213 E HN 0.512 nan 8.360 nan 0.000 0.452 214 E N 0.466 120.619 120.200 -0.077 0.000 2.051 214 E HA -0.184 4.163 4.350 -0.004 0.000 0.192 214 E C 1.704 178.239 176.600 -0.109 0.000 0.991 214 E CA 0.914 57.270 56.400 -0.074 0.000 0.799 214 E CB 0.223 29.895 29.700 -0.045 0.000 0.748 214 E HN 0.105 nan 8.360 nan 0.000 0.449 215 Q N 0.007 119.678 119.800 -0.215 0.000 2.424 215 Q HA 0.005 4.342 4.340 -0.004 0.000 0.204 215 Q C -0.114 175.822 176.000 -0.107 0.000 0.933 215 Q CA 0.297 55.975 55.803 -0.208 0.000 0.929 215 Q CB 0.578 29.061 28.738 -0.424 0.000 1.037 215 Q HN 0.117 nan 8.270 nan 0.000 0.511 216 K N -0.305 120.048 120.400 -0.079 0.000 3.244 216 K HA -0.169 4.149 4.320 -0.004 0.000 0.270 216 K C -0.390 176.198 176.600 -0.020 0.000 1.016 216 K CA 0.889 57.155 56.287 -0.034 0.000 0.754 216 K CB -2.392 30.095 32.500 -0.022 0.000 1.326 216 K HN 0.324 nan 8.250 nan 0.000 0.465 217 A N 0.350 123.159 122.820 -0.017 0.000 2.387 217 A HA 0.933 5.251 4.320 -0.004 0.000 0.298 217 A C 0.168 177.788 177.584 0.060 0.000 1.165 217 A CA -0.769 51.284 52.037 0.027 0.000 0.814 217 A CB 1.299 20.320 19.000 0.036 0.000 1.357 217 A HN 0.471 nan 8.150 nan 0.000 0.443 218 I N -2.025 118.594 120.570 0.082 0.000 2.828 218 I HA 0.772 4.939 4.170 -0.004 0.000 0.302 218 I C -0.033 176.139 176.117 0.092 0.000 1.101 218 I CA -0.620 60.725 61.300 0.074 0.000 1.031 218 I CB 2.316 40.345 38.000 0.049 0.000 1.231 218 I HN 0.674 nan 8.210 nan 0.000 0.427 219 T N 1.371 115.955 114.554 0.050 0.000 2.902 219 T HA 0.734 5.082 4.350 -0.004 0.000 0.280 219 T C 0.229 174.956 174.700 0.046 0.000 0.992 219 T CA -0.625 61.480 62.100 0.008 0.000 1.015 219 T CB 1.486 70.281 68.868 -0.123 0.000 1.044 219 T HN 0.935 nan 8.240 nan 0.000 0.520 220 A N 2.872 125.756 122.820 0.107 0.000 2.404 220 A HA 0.554 4.871 4.320 -0.004 0.000 0.273 220 A C -2.285 175.380 177.584 0.136 0.000 1.144 220 A CA -1.476 50.639 52.037 0.130 0.000 0.806 220 A CB -0.836 18.349 19.000 0.307 0.000 1.080 220 A HN 0.688 nan 8.150 nan 0.000 0.509 221 P HA 0.057 nan 4.420 nan 0.000 0.267 221 P C 1.138 178.529 177.300 0.151 0.000 1.200 221 P CA -0.276 62.848 63.100 0.039 0.000 0.772 221 P CB 0.592 32.279 31.700 -0.022 0.000 0.855 222 V N 2.145 122.133 119.914 0.124 0.000 2.469 222 V HA -0.260 3.858 4.120 -0.004 0.000 0.251 222 V C 2.198 178.418 176.094 0.211 0.000 1.064 222 V CA 2.633 65.034 62.300 0.169 0.000 1.066 222 V CB -1.424 30.420 31.823 0.035 0.000 0.667 222 V HN 0.733 nan 8.190 nan 0.000 0.461 223 S N -0.073 115.679 115.700 0.086 0.000 2.469 223 S HA -0.095 4.372 4.470 -0.004 0.000 0.238 223 S C 1.745 176.333 174.600 -0.019 0.000 0.998 223 S CA 1.270 59.492 58.200 0.037 0.000 0.957 223 S CB -0.571 62.628 63.200 -0.001 0.000 0.764 223 S HN 0.592 nan 8.310 nan 0.000 0.514 224 L N -0.717 120.435 121.223 -0.120 0.000 2.418 224 L HA 0.284 4.622 4.340 -0.004 0.000 0.218 224 L C 0.185 176.808 176.870 -0.412 0.000 1.125 224 L CA 0.172 54.732 54.840 -0.467 0.000 0.835 224 L CB -0.318 41.062 42.059 -1.132 0.000 0.953 224 L HN 0.254 nan 8.230 nan 0.000 0.454 225 F N -0.523 119.389 119.950 -0.064 0.000 2.408 225 F HA 0.319 4.843 4.527 -0.004 0.000 0.325 225 F C 0.843 176.673 175.800 0.049 0.000 1.082 225 F CA -0.939 57.097 58.000 0.059 0.000 1.032 225 F CB 0.450 39.492 39.000 0.070 0.000 1.259 225 F HN -0.158 nan 8.300 nan 0.000 0.503 226 Q N 0.989 120.948 119.800 0.266 0.000 2.354 226 Q HA 0.055 4.392 4.340 -0.004 0.000 0.244 226 Q C 0.568 176.669 176.000 0.168 0.000 0.969 226 Q CA -0.062 55.844 55.803 0.171 0.000 0.885 226 Q CB 0.694 29.515 28.738 0.139 0.000 1.241 226 Q HN 0.588 nan 8.270 nan 0.000 0.461 227 D N 0.642 121.117 120.400 0.126 0.000 2.158 227 D HA -0.162 4.475 4.640 -0.004 0.000 0.197 227 D C 1.683 178.054 176.300 0.118 0.000 0.995 227 D CA 1.965 56.029 54.000 0.106 0.000 0.846 227 D CB -0.016 40.838 40.800 0.090 0.000 0.941 227 D HN 0.620 nan 8.370 nan 0.000 0.456 228 S N -0.096 115.683 115.700 0.132 0.000 2.423 228 S HA -0.157 4.311 4.470 -0.004 0.000 0.231 228 S C 1.816 176.534 174.600 0.197 0.000 1.014 228 S CA 0.735 59.030 58.200 0.160 0.000 0.965 228 S CB -0.294 62.989 63.200 0.138 0.000 0.785 228 S HN 0.309 nan 8.310 nan 0.000 0.495 229 Q N 0.576 120.477 119.800 0.168 0.000 2.269 229 Q HA 0.289 4.627 4.340 -0.004 0.000 0.201 229 Q C 2.277 178.362 176.000 0.141 0.000 0.946 229 Q CA 1.040 56.928 55.803 0.141 0.000 0.877 229 Q CB -0.211 28.615 28.738 0.146 0.000 0.963 229 Q HN 0.767 nan 8.270 nan 0.000 0.472 230 A N 0.293 123.184 122.820 0.120 0.000 2.115 230 A HA 0.100 4.417 4.320 -0.004 0.000 0.211 230 A C 0.918 178.565 177.584 0.105 0.000 1.169 230 A CA -0.237 51.840 52.037 0.067 0.000 0.787 230 A CB 0.211 19.215 19.000 0.006 0.000 0.858 230 A HN 0.193 nan 8.150 nan 0.000 0.474 231 V N 2.453 122.406 119.914 0.066 0.000 2.509 231 V HA 0.182 4.300 4.120 -0.004 0.000 0.297 231 V C 1.297 177.277 176.094 -0.189 0.000 1.014 231 V CA 1.632 63.864 62.300 -0.114 0.000 1.127 231 V CB 0.861 32.638 31.823 -0.077 0.000 0.925 231 V HN 0.643 nan 8.190 nan 0.000 0.480 232 T N 1.901 116.244 114.554 -0.350 0.000 3.004 232 T HA 0.142 4.489 4.350 -0.004 0.000 0.266 232 T C 1.107 175.613 174.700 -0.324 0.000 0.986 232 T CA 0.697 62.545 62.100 -0.420 0.000 0.902 232 T CB -0.350 68.319 68.868 -0.331 0.000 1.118 232 T HN 0.921 nan 8.240 nan 0.000 0.522 233 H N 0.187 119.128 119.070 -0.214 0.000 2.526 233 H HA 0.380 4.933 4.556 -0.004 0.000 0.274 233 H C -0.330 174.913 175.328 -0.142 0.000 0.999 233 H CA -0.902 55.054 56.048 -0.153 0.000 1.157 233 H CB -0.063 29.649 29.762 -0.083 0.000 1.407 233 H HN 0.113 nan 8.280 nan 0.000 0.568 234 N N 2.182 120.900 118.700 0.030 0.000 2.524 234 N HA 0.138 4.875 4.740 -0.004 0.000 0.283 234 N C -0.429 175.125 175.510 0.073 0.000 1.142 234 N CA -0.285 52.796 53.050 0.051 0.000 0.984 234 N CB 1.611 40.149 38.487 0.085 0.000 1.155 234 N HN 0.345 nan 8.380 nan 0.000 0.467 235 K N 1.050 121.538 120.400 0.146 0.000 2.174 235 K HA 0.183 4.500 4.320 -0.004 0.000 0.275 235 K C -0.150 176.586 176.600 0.227 0.000 1.015 235 K CA -0.605 55.770 56.287 0.146 0.000 0.933 235 K CB 0.748 33.288 32.500 0.068 0.000 1.025 235 K HN 0.354 nan 8.250 nan 0.000 0.463 236 N N 1.619 120.440 118.700 0.201 0.000 2.500 236 N HA 0.128 4.866 4.740 -0.004 0.000 0.236 236 N C 0.278 175.794 175.510 0.011 0.000 1.022 236 N CA -0.285 52.831 53.050 0.110 0.000 0.935 236 N CB 1.201 39.757 38.487 0.115 0.000 1.147 236 N HN 0.736 nan 8.380 nan 0.000 0.512 237 G N 2.293 111.012 108.800 -0.135 0.000 3.042 237 G HA2 0.057 4.014 3.960 -0.004 0.000 0.212 237 G HA3 0.057 4.014 3.960 -0.004 0.000 0.212 237 G C 0.112 174.840 174.900 -0.287 0.000 1.166 237 G CA -0.219 44.757 45.100 -0.208 0.000 0.767 237 G HN 0.454 nan 8.290 nan 0.000 0.546 238 F N 1.404 121.251 119.950 -0.172 0.000 2.471 238 F HA 0.410 4.934 4.527 -0.004 0.000 0.353 238 F C 0.740 176.468 175.800 -0.120 0.000 1.113 238 F CA 0.029 57.918 58.000 -0.184 0.000 1.262 238 F CB 1.049 39.901 39.000 -0.246 0.000 1.146 238 F HN -0.235 nan 8.300 nan 0.000 0.578 239 K N 2.833 123.283 120.400 0.085 0.000 2.395 239 K HA 0.402 4.720 4.320 -0.004 0.000 0.247 239 K C -0.889 175.723 176.600 0.019 0.000 0.973 239 K CA -1.103 55.202 56.287 0.031 0.000 0.828 239 K CB 2.381 34.886 32.500 0.007 0.000 1.272 239 K HN 0.584 nan 8.250 nan 0.000 0.439 240 L N 1.009 122.226 121.223 -0.009 0.000 2.540 240 L HA 0.069 4.407 4.340 -0.004 0.000 0.276 240 L C 1.053 177.918 176.870 -0.010 0.000 1.212 240 L CA 1.816 56.638 54.840 -0.030 0.000 0.893 240 L CB -0.028 42.008 42.059 -0.039 0.000 1.138 240 L HN 1.020 nan 8.230 nan 0.000 0.491 241 G N 3.285 112.080 108.800 -0.009 0.000 2.258 241 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.233 241 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.233 241 G C 0.396 175.330 174.900 0.057 0.000 1.006 241 G CA 0.132 45.243 45.100 0.019 0.000 0.620 241 G HN 0.522 nan 8.290 nan 0.000 0.511 242 M N 1.237 120.875 119.600 0.064 0.000 2.248 242 M HA 0.302 4.779 4.480 -0.004 0.000 0.345 242 M C 0.579 176.968 176.300 0.147 0.000 1.243 242 M CA 0.832 56.196 55.300 0.108 0.000 1.090 242 M CB 0.505 33.183 32.600 0.130 0.000 1.683 242 M HN 0.120 nan 8.290 nan 0.000 0.450 243 K N 3.883 124.408 120.400 0.209 0.000 2.156 243 K HA 0.851 5.169 4.320 -0.004 0.000 0.254 243 K C -0.800 175.986 176.600 0.310 0.000 0.950 243 K CA -0.699 55.781 56.287 0.321 0.000 0.849 243 K CB 1.789 34.610 32.500 0.536 0.000 1.100 243 K HN 0.619 nan 8.250 nan 0.000 0.434 244 L N -2.254 119.199 121.223 0.384 0.000 2.816 244 L HA 0.556 4.893 4.340 -0.004 0.000 0.262 244 L C -1.316 175.797 176.870 0.405 0.000 1.106 244 L CA -1.222 53.819 54.840 0.334 0.000 0.973 244 L CB 1.386 43.681 42.059 0.393 0.000 1.570 244 L HN 0.440 nan 8.230 nan 0.000 0.379 245 E N -0.844 119.538 120.200 0.302 0.000 2.244 245 E HA 0.791 5.138 4.350 -0.004 0.000 0.266 245 E C -0.830 175.873 176.600 0.171 0.000 0.914 245 E CA -0.855 55.717 56.400 0.288 0.000 0.794 245 E CB 2.329 32.246 29.700 0.362 0.000 1.210 245 E HN 0.960 nan 8.360 nan 0.000 0.414 246 G N 0.967 109.899 108.800 0.219 0.000 2.547 246 G HA2 0.414 4.371 3.960 -0.004 0.000 0.291 246 G HA3 0.414 4.371 3.960 -0.004 0.000 0.291 246 G C -0.946 174.086 174.900 0.219 0.000 1.471 246 G CA -0.955 44.227 45.100 0.138 0.000 0.798 246 G HN 0.567 nan 8.290 nan 0.000 0.504 247 I N -1.216 119.388 120.570 0.056 0.000 2.764 247 I HA 0.583 4.751 4.170 -0.004 0.000 0.294 247 I C -0.559 175.586 176.117 0.048 0.000 1.045 247 I CA -0.673 60.595 61.300 -0.053 0.000 1.340 247 I CB 1.492 39.405 38.000 -0.145 0.000 1.436 247 I HN 0.294 nan 8.210 nan 0.000 0.567 248 D N 5.439 125.914 120.400 0.125 0.000 2.325 248 D HA 0.282 4.919 4.640 -0.004 0.000 0.251 248 D C -1.839 174.412 176.300 -0.081 0.000 1.196 248 D CA -2.484 51.569 54.000 0.089 0.000 0.866 248 D CB 1.658 42.512 40.800 0.090 0.000 1.101 248 D HN 0.305 nan 8.370 nan 0.000 0.476 249 P HA -0.128 nan 4.420 nan 0.000 0.219 249 P C 0.693 177.925 177.300 -0.114 0.000 1.146 249 P CA 1.061 64.021 63.100 -0.234 0.000 0.808 249 P CB 0.269 31.720 31.700 -0.415 0.000 0.779 250 Q N -2.199 117.525 119.800 -0.127 0.000 2.320 250 Q HA 0.045 4.383 4.340 -0.004 0.000 0.201 250 Q C 0.139 176.107 176.000 -0.052 0.000 0.910 250 Q CA 0.493 56.231 55.803 -0.109 0.000 0.946 250 Q CB -0.262 28.382 28.738 -0.156 0.000 1.062 250 Q HN 0.527 nan 8.270 nan 0.000 0.503 251 H N -0.747 118.271 119.070 -0.086 0.000 3.061 251 H HA 0.141 4.694 4.556 -0.005 0.000 0.210 251 H C -2.068 173.265 175.328 0.009 0.000 1.326 251 H CA -1.364 54.660 56.048 -0.040 0.000 1.380 251 H CB 1.138 30.876 29.762 -0.040 0.000 2.147 251 H HN -0.092 nan 8.280 nan 0.000 0.562 252 P HA -0.225 nan 4.420 nan 0.000 0.219 252 P C 1.340 178.746 177.300 0.177 0.000 1.145 252 P CA 1.823 65.050 63.100 0.211 0.000 0.813 252 P CB 0.208 32.043 31.700 0.225 0.000 0.771 253 S N -3.956 111.772 115.700 0.047 0.000 2.548 253 S HA 0.143 4.611 4.470 -0.004 0.000 0.215 253 S C 0.876 175.378 174.600 -0.163 0.000 0.976 253 S CA 0.045 58.236 58.200 -0.015 0.000 0.908 253 S CB -0.379 62.821 63.200 0.001 0.000 0.781 253 S HN -0.094 nan 8.310 nan 0.000 0.519 254 M N 1.755 121.187 119.600 -0.280 0.000 2.363 254 M HA 0.469 4.947 4.480 -0.004 0.000 0.343 254 M C -1.413 174.682 176.300 -0.342 0.000 1.165 254 M CA -0.579 54.539 55.300 -0.304 0.000 1.046 254 M CB 0.695 33.112 32.600 -0.304 0.000 1.648 254 M HN 0.122 nan 8.290 nan 0.000 0.452 255 Y N 1.522 121.784 120.300 -0.064 0.000 2.393 255 Y HA 0.651 5.198 4.550 -0.005 0.000 0.341 255 Y C -0.708 175.039 175.900 -0.255 0.000 0.988 255 Y CA -0.367 57.742 58.100 0.016 0.000 1.078 255 Y CB 1.597 40.118 38.460 0.101 0.000 1.203 255 Y HN 0.477 nan 8.280 nan 0.000 0.453 256 F N 2.081 122.118 119.950 0.145 0.000 2.620 256 F HA 0.528 5.053 4.527 -0.004 0.000 0.320 256 F C -0.603 175.188 175.800 -0.015 0.000 1.069 256 F CA -1.218 56.812 58.000 0.051 0.000 0.953 256 F CB 1.240 40.395 39.000 0.259 0.000 1.322 256 F HN 0.135 nan 8.300 nan 0.000 0.479 257 I N 3.572 124.182 120.570 0.067 0.000 2.416 257 I HA 0.294 4.462 4.170 -0.004 0.000 0.288 257 I C -0.286 175.891 176.117 0.099 0.000 1.051 257 I CA -0.089 61.199 61.300 -0.020 0.000 1.375 257 I CB 0.222 37.998 38.000 -0.372 0.000 1.407 257 I HN 0.340 nan 8.210 nan 0.000 0.516 258 L N 5.652 126.950 121.223 0.126 0.000 2.354 258 L HA 0.611 4.949 4.340 -0.004 0.000 0.264 258 L C -0.036 176.882 176.870 0.080 0.000 1.008 258 L CA -0.557 54.283 54.840 0.001 0.000 0.819 258 L CB 2.353 44.327 42.059 -0.143 0.000 1.339 258 L HN 0.457 nan 8.230 nan 0.000 0.420 259 T N 0.585 115.153 114.554 0.024 0.000 2.861 259 T HA 0.364 4.712 4.350 -0.004 0.000 0.287 259 T C -0.395 174.261 174.700 -0.073 0.000 1.003 259 T CA -0.459 61.675 62.100 0.056 0.000 0.977 259 T CB 2.244 71.195 68.868 0.140 0.000 0.996 259 T HN 0.186 nan 8.240 nan 0.000 0.448 260 V N 3.299 123.161 119.914 -0.086 0.000 2.421 260 V HA 0.276 4.394 4.120 -0.004 0.000 0.271 260 V C 1.235 177.230 176.094 -0.164 0.000 1.031 260 V CA 0.170 62.361 62.300 -0.182 0.000 1.032 260 V CB 0.252 32.002 31.823 -0.122 0.000 1.009 260 V HN 1.153 nan 8.190 nan 0.000 0.477 261 A N 4.462 127.134 122.820 -0.246 0.000 2.095 261 A HA 0.250 4.567 4.320 -0.004 0.000 0.212 261 A C 0.815 178.257 177.584 -0.237 0.000 1.162 261 A CA 0.460 52.361 52.037 -0.228 0.000 0.753 261 A CB 0.207 19.052 19.000 -0.257 0.000 0.840 261 A HN 0.765 nan 8.150 nan 0.000 0.468 262 E N -1.408 118.603 120.200 -0.314 0.000 2.388 262 E HA 0.507 4.855 4.350 -0.004 0.000 0.280 262 E C -2.160 174.304 176.600 -0.227 0.000 1.019 262 E CA -0.494 55.758 56.400 -0.247 0.000 0.806 262 E CB 2.089 31.623 29.700 -0.277 0.000 1.246 262 E HN -0.035 nan 8.360 nan 0.000 0.443 263 V N 1.990 121.866 119.914 -0.064 0.000 2.656 263 V HA 0.576 4.693 4.120 -0.004 0.000 0.307 263 V C -0.946 175.207 176.094 0.098 0.000 1.051 263 V CA -0.720 61.587 62.300 0.012 0.000 0.893 263 V CB 1.636 33.461 31.823 0.004 0.000 0.999 263 V HN 0.800 nan 8.190 nan 0.000 0.426 264 C N 4.500 123.901 119.300 0.170 0.000 2.727 264 C HA 0.698 5.156 4.460 -0.004 0.000 0.369 264 C C 0.900 175.935 174.990 0.076 0.000 1.067 264 C CA 0.485 59.540 59.018 0.061 0.000 1.273 264 C CB -0.167 27.564 27.740 -0.015 0.000 1.778 264 C HN 1.714 nan 8.230 nan 0.000 0.467 265 G N 4.640 113.453 108.800 0.021 0.000 2.583 265 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.292 265 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.292 265 G C 0.218 175.190 174.900 0.121 0.000 1.203 265 G CA 1.149 46.279 45.100 0.050 0.000 0.987 265 G HN 1.394 nan 8.290 nan 0.000 0.554 266 Y N 3.771 124.030 120.300 -0.069 0.000 2.495 266 Y HA 0.499 5.047 4.550 -0.004 0.000 0.293 266 Y C 1.557 177.544 175.900 0.145 0.000 1.186 266 Y CA 0.309 58.396 58.100 -0.022 0.000 1.266 266 Y CB -0.055 38.295 38.460 -0.182 0.000 1.101 266 Y HN 0.424 nan 8.280 nan 0.000 0.517 267 R N 0.475 121.104 120.500 0.215 0.000 2.873 267 R HA 0.777 5.114 4.340 -0.004 0.000 0.264 267 R C -1.472 174.956 176.300 0.212 0.000 1.026 267 R CA -1.083 55.175 56.100 0.263 0.000 1.002 267 R CB 1.980 32.575 30.300 0.492 0.000 1.174 267 R HN 0.156 nan 8.270 nan 0.000 0.488 268 L N -2.192 119.105 121.223 0.125 0.000 2.506 268 L HA 0.658 4.995 4.340 -0.004 0.000 0.257 268 L C -0.959 175.595 176.870 -0.526 0.000 0.964 268 L CA -1.193 53.533 54.840 -0.191 0.000 0.836 268 L CB 2.197 44.033 42.059 -0.371 0.000 1.384 268 L HN 0.487 nan 8.230 nan 0.000 0.410 269 R N 2.058 121.941 120.500 -1.029 0.000 2.346 269 R HA 0.788 5.126 4.340 -0.004 0.000 0.311 269 R C -1.571 174.221 176.300 -0.847 0.000 0.983 269 R CA -0.478 54.812 56.100 -1.350 0.000 0.880 269 R CB 1.208 30.431 30.300 -1.795 0.000 1.100 269 R HN 0.799 nan 8.270 nan 0.000 0.453 270 L N 3.461 124.128 121.223 -0.926 0.000 2.325 270 L HA 0.423 4.760 4.340 -0.004 0.000 0.278 270 L C -0.521 175.984 176.870 -0.609 0.000 1.023 270 L CA -1.021 53.316 54.840 -0.838 0.000 0.811 270 L CB 1.664 42.992 42.059 -1.218 0.000 1.249 270 L HN 0.688 nan 8.230 nan 0.000 0.431 271 H N 1.808 120.616 119.070 -0.436 0.000 2.495 271 H HA 0.425 4.978 4.556 -0.004 0.000 0.348 271 H C -1.266 173.992 175.328 -0.117 0.000 1.113 271 H CA -0.612 55.321 56.048 -0.192 0.000 1.195 271 H CB 1.151 30.858 29.762 -0.092 0.000 1.521 271 H HN 0.266 nan 8.280 nan 0.000 0.509 272 F N 3.462 123.113 119.950 -0.499 0.000 2.434 272 F HA 0.109 4.634 4.527 -0.004 0.000 0.358 272 F C 0.345 175.919 175.800 -0.376 0.000 1.136 272 F CA -0.375 57.444 58.000 -0.302 0.000 1.157 272 F CB 0.011 38.849 39.000 -0.271 0.000 1.167 272 F HN 0.602 nan 8.300 nan 0.000 0.539 273 D N 2.541 122.963 120.400 0.036 0.000 2.581 273 D HA 0.254 4.891 4.640 -0.004 0.000 0.238 273 D C 1.174 177.530 176.300 0.094 0.000 1.145 273 D CA 1.831 55.911 54.000 0.132 0.000 0.866 273 D CB 0.534 41.448 40.800 0.190 0.000 1.151 273 D HN 0.826 nan 8.370 nan 0.000 0.500 274 G N 1.154 110.011 108.800 0.094 0.000 2.253 274 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.251 274 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.251 274 G C 0.072 174.824 174.900 -0.247 0.000 0.998 274 G CA 0.045 45.094 45.100 -0.085 0.000 0.621 274 G HN 0.463 nan 8.290 nan 0.000 0.524 275 Y N 0.790 121.128 120.300 0.064 0.000 2.565 275 Y HA 0.732 5.279 4.550 -0.005 0.000 0.325 275 Y C 1.148 177.159 175.900 0.185 0.000 1.221 275 Y CA -0.178 57.966 58.100 0.073 0.000 1.316 275 Y CB 0.998 39.433 38.460 -0.042 0.000 1.404 275 Y HN 0.157 nan 8.280 nan 0.000 0.527 276 S N 0.353 116.300 115.700 0.411 0.000 2.572 276 S HA 0.017 4.485 4.470 -0.004 0.000 0.279 276 S C 0.041 174.833 174.600 0.319 0.000 1.341 276 S CA -0.561 57.812 58.200 0.287 0.000 1.043 276 S CB 0.240 63.523 63.200 0.140 0.000 0.887 276 S HN 0.670 nan 8.310 nan 0.000 0.516 280 D N 2.293 122.908 120.400 0.358 0.000 2.472 280 D HA 0.249 4.887 4.640 -0.004 0.000 0.237 280 D C 0.412 176.871 176.300 0.265 0.000 1.141 280 D CA 0.796 54.933 54.000 0.228 0.000 0.875 280 D CB 0.410 41.247 40.800 0.062 0.000 1.192 280 D HN 0.156 nan 8.370 nan 0.000 0.450 281 F N -0.994 118.917 119.950 -0.065 0.000 2.626 281 F HA 0.694 5.219 4.527 -0.004 0.000 0.311 281 F C -1.509 174.225 175.800 -0.111 0.000 1.088 281 F CA -1.569 56.428 58.000 -0.005 0.000 0.949 281 F CB 0.754 39.778 39.000 0.039 0.000 1.322 281 F HN 0.147 nan 8.300 nan 0.000 0.461 282 W N 2.435 123.768 121.300 0.054 0.000 2.496 282 W HA 0.727 5.385 4.660 -0.004 0.000 0.327 282 W C -0.585 175.949 176.519 0.024 0.000 1.086 282 W CA -0.711 56.607 57.345 -0.045 0.000 1.222 282 W CB 1.859 31.331 29.460 0.020 0.000 1.304 282 W HN 0.601 nan 8.180 nan 0.000 0.547 283 V N -0.195 119.811 119.914 0.154 0.000 3.160 283 V HA 0.597 4.715 4.120 -0.004 0.000 0.310 283 V C -0.670 175.467 176.094 0.071 0.000 1.181 283 V CA -1.586 60.773 62.300 0.098 0.000 1.047 283 V CB 1.645 33.452 31.823 -0.027 0.000 1.068 283 V HN 0.610 nan 8.190 nan 0.000 0.441 284 N N 0.455 119.191 118.700 0.060 0.000 2.495 284 N HA 0.655 5.392 4.740 -0.004 0.000 0.280 284 N C 1.101 176.483 175.510 -0.214 0.000 1.168 284 N CA -0.162 52.912 53.050 0.039 0.000 0.978 284 N CB 1.681 40.312 38.487 0.240 0.000 1.191 284 N HN 1.010 nan 8.380 nan 0.000 0.497 285 A N 1.061 123.543 122.820 -0.562 0.000 2.125 285 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 285 A C 1.168 178.607 177.584 -0.241 0.000 1.156 285 A CA 1.239 52.960 52.037 -0.526 0.000 0.671 285 A CB -0.591 17.911 19.000 -0.830 0.000 0.794 285 A HN 0.812 nan 8.150 nan 0.000 0.459 286 N N -0.301 118.333 118.700 -0.109 0.000 2.279 286 N HA 0.053 4.790 4.740 -0.004 0.000 0.226 286 N C 0.114 175.656 175.510 0.053 0.000 1.126 286 N CA 0.502 53.614 53.050 0.105 0.000 0.846 286 N CB -0.518 38.157 38.487 0.313 0.000 1.050 286 N HN 0.142 nan 8.380 nan 0.000 0.502 287 S N 1.844 117.526 115.700 -0.029 0.000 2.549 287 S HA 0.139 4.607 4.470 -0.004 0.000 0.286 287 S C -1.373 173.171 174.600 -0.093 0.000 1.314 287 S CA -0.848 57.317 58.200 -0.059 0.000 1.062 287 S CB 0.742 63.882 63.200 -0.100 0.000 0.865 287 S HN 0.238 nan 8.310 nan 0.000 0.498 288 P HA 0.210 nan 4.420 nan 0.000 0.255 288 P C -0.253 176.826 177.300 -0.368 0.000 1.248 288 P CA 0.151 63.140 63.100 -0.185 0.000 0.807 288 P CB 0.174 31.793 31.700 -0.135 0.000 1.150 289 D N 0.715 120.909 120.400 -0.345 0.000 2.342 289 D HA 0.165 4.802 4.640 -0.004 0.000 0.221 289 D C 0.986 177.011 176.300 -0.459 0.000 1.101 289 D CA 0.208 53.960 54.000 -0.413 0.000 0.837 289 D CB 0.735 41.393 40.800 -0.238 0.000 0.938 289 D HN 0.393 nan 8.370 nan 0.000 0.508 290 I N -2.613 117.617 120.570 -0.567 0.000 2.828 290 I HA 0.501 4.669 4.170 -0.004 0.000 0.302 290 I C -0.807 174.887 176.117 -0.704 0.000 1.101 290 I CA -0.815 60.232 61.300 -0.422 0.000 1.031 290 I CB 2.686 40.622 38.000 -0.106 0.000 1.231 290 I HN -0.258 nan 8.210 nan 0.000 0.427 291 H N 1.718 120.651 119.070 -0.228 0.000 2.980 291 H HA 0.513 5.066 4.556 -0.004 0.000 0.367 291 H C -2.812 172.027 175.328 -0.815 0.000 1.206 291 H CA -1.625 54.003 56.048 -0.699 0.000 1.126 291 H CB 2.456 31.540 29.762 -1.130 0.000 1.838 291 H HN 0.442 nan 8.280 nan 0.000 0.552 292 P HA 0.153 nan 4.420 nan 0.000 0.274 292 P C -0.293 176.840 177.300 -0.277 0.000 1.231 292 P CA -0.404 62.202 63.100 -0.824 0.000 0.790 292 P CB 0.752 31.985 31.700 -0.777 0.000 0.951 293 A N 1.605 124.202 122.820 -0.372 0.000 2.567 293 A HA 0.354 4.672 4.320 -0.004 0.000 0.240 293 A C 1.511 178.888 177.584 -0.344 0.000 1.053 293 A CA 1.043 52.652 52.037 -0.714 0.000 0.755 293 A CB -1.637 16.335 19.000 -1.714 0.000 0.978 293 A HN 0.911 nan 8.150 nan 0.000 0.507 294 G N 1.070 109.906 108.800 0.060 0.000 2.194 294 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.236 294 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.236 294 G C 0.824 175.821 174.900 0.161 0.000 0.987 294 G CA 0.952 46.157 45.100 0.175 0.000 0.635 294 G HN 1.406 nan 8.290 nan 0.000 0.520 295 W N 1.834 123.165 121.300 0.053 0.000 2.355 295 W HA 0.040 4.697 4.660 -0.005 0.000 0.309 295 W C 2.307 178.803 176.519 -0.039 0.000 1.206 295 W CA 3.070 60.378 57.345 -0.063 0.000 1.284 295 W CB -0.539 28.826 29.460 -0.158 0.000 1.145 295 W HN 0.541 nan 8.180 nan 0.000 0.502 296 F N 1.183 121.145 119.950 0.019 0.000 2.134 296 F HA -0.128 4.396 4.527 -0.005 0.000 0.299 296 F C 2.028 177.695 175.800 -0.221 0.000 1.097 296 F CA 2.109 59.972 58.000 -0.229 0.000 1.264 296 F CB -1.525 37.496 39.000 0.036 0.000 1.001 296 F HN 0.143 nan 8.300 nan 0.000 0.479 297 E N 0.735 120.126 120.200 -1.348 0.000 2.107 297 E HA -0.210 4.138 4.350 -0.004 0.000 0.191 297 E C 2.272 178.565 176.600 -0.511 0.000 0.982 297 E CA 0.987 56.778 56.400 -1.016 0.000 0.809 297 E CB -0.206 28.953 29.700 -0.901 0.000 0.756 297 E HN 0.574 nan 8.360 nan 0.000 0.459 298 K N 0.030 120.178 120.400 -0.421 0.000 2.155 298 K HA -0.081 4.237 4.320 -0.004 0.000 0.203 298 K C 1.709 178.097 176.600 -0.353 0.000 1.052 298 K CA 1.704 57.809 56.287 -0.304 0.000 0.948 298 K CB 0.043 32.413 32.500 -0.217 0.000 0.728 298 K HN 0.181 nan 8.250 nan 0.000 0.448 299 T N -3.737 110.495 114.554 -0.537 0.000 3.069 299 T HA 0.241 4.588 4.350 -0.004 0.000 0.252 299 T C 1.032 175.470 174.700 -0.436 0.000 1.053 299 T CA 0.256 62.053 62.100 -0.505 0.000 0.964 299 T CB 0.637 69.022 68.868 -0.805 0.000 1.005 299 T HN 0.318 nan 8.240 nan 0.000 0.532 300 G N 1.185 109.741 108.800 -0.407 0.000 2.160 300 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.244 300 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.244 300 G C -0.213 174.466 174.900 -0.369 0.000 1.022 300 G CA 0.049 44.943 45.100 -0.344 0.000 0.741 300 G HN 0.748 nan 8.290 nan 0.000 0.508 301 H N -0.391 118.512 119.070 -0.278 0.000 2.495 301 H HA 0.649 5.203 4.556 -0.004 0.000 0.350 301 H C 0.569 175.954 175.328 0.096 0.000 1.202 301 H CA 0.049 56.027 56.048 -0.115 0.000 1.322 301 H CB 1.041 30.612 29.762 -0.319 0.000 1.544 301 H HN 0.236 nan 8.280 nan 0.000 0.565 302 K N 1.450 122.024 120.400 0.291 0.000 2.110 302 K HA 0.393 4.710 4.320 -0.004 0.000 0.263 302 K C -1.333 175.375 176.600 0.180 0.000 0.975 302 K CA -0.786 55.642 56.287 0.234 0.000 0.895 302 K CB 0.900 33.478 32.500 0.131 0.000 1.060 302 K HN 0.367 nan 8.250 nan 0.000 0.448 303 L N 3.073 124.290 121.223 -0.011 0.000 2.329 303 L HA 0.287 4.625 4.340 -0.004 0.000 0.279 303 L C -1.066 175.571 176.870 -0.388 0.000 1.014 303 L CA -0.231 54.406 54.840 -0.338 0.000 0.814 303 L CB 1.858 43.396 42.059 -0.868 0.000 1.257 303 L HN 0.559 nan 8.230 nan 0.000 0.424 304 Q N 6.671 126.128 119.800 -0.572 0.000 2.456 304 Q HA 0.361 4.698 4.340 -0.004 0.000 0.234 304 Q C -2.324 173.348 176.000 -0.546 0.000 1.061 304 Q CA -1.975 53.445 55.803 -0.638 0.000 0.896 304 Q CB 0.730 28.706 28.738 -1.270 0.000 1.233 304 Q HN 0.472 nan 8.270 nan 0.000 0.506 305 P HA 0.047 nan 4.420 nan 0.000 0.270 305 P C -2.428 174.725 177.300 -0.245 0.000 1.221 305 P CA -0.980 61.825 63.100 -0.492 0.000 0.788 305 P CB -0.222 31.315 31.700 -0.272 0.000 0.904 306 P HA 0.048 nan 4.420 nan 0.000 0.267 306 P C 0.088 177.348 177.300 -0.067 0.000 1.200 306 P CA 0.176 63.137 63.100 -0.232 0.000 0.772 306 P CB 0.216 31.602 31.700 -0.524 0.000 0.855 307 K N 2.013 122.238 120.400 -0.291 0.000 2.491 307 K HA 0.160 4.478 4.320 -0.004 0.000 0.279 307 K C 0.977 177.578 176.600 0.000 0.000 1.026 307 K CA 1.101 57.166 56.287 -0.369 0.000 1.070 307 K CB -0.823 31.085 32.500 -0.986 0.000 0.887 307 K HN 0.780 nan 8.250 nan 0.000 0.481 308 G N 2.665 111.512 108.800 0.078 0.000 2.159 308 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.227 308 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.227 308 G C -0.912 174.064 174.900 0.127 0.000 0.986 308 G CA -0.071 45.091 45.100 0.104 0.000 0.651 308 G HN 0.541 nan 8.290 nan 0.000 0.523 309 Y N 0.134 120.433 120.300 -0.002 0.000 2.598 309 Y HA 0.714 5.261 4.550 -0.005 0.000 0.340 309 Y C 0.573 176.478 175.900 0.008 0.000 1.038 309 Y CA -1.025 57.085 58.100 0.017 0.000 1.100 309 Y CB 1.568 40.040 38.460 0.020 0.000 1.281 309 Y HN 0.088 nan 8.280 nan 0.000 0.488 310 K N 0.233 120.727 120.400 0.156 0.000 2.267 310 K HA 0.289 4.606 4.320 -0.004 0.000 0.246 310 K C 0.473 177.146 176.600 0.123 0.000 0.954 310 K CA -0.901 55.445 56.287 0.099 0.000 0.824 310 K CB 2.319 34.852 32.500 0.054 0.000 1.167 310 K HN 0.705 nan 8.250 nan 0.000 0.431 311 E N 1.601 121.845 120.200 0.073 0.000 2.110 311 E HA -0.213 4.134 4.350 -0.004 0.000 0.193 311 E C 0.904 177.576 176.600 0.120 0.000 0.988 311 E CA 1.294 57.734 56.400 0.067 0.000 0.804 311 E CB 0.326 30.040 29.700 0.023 0.000 0.745 311 E HN 0.471 nan 8.360 nan 0.000 0.458 312 E N 0.411 120.670 120.200 0.098 0.000 2.160 312 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 312 E C 1.579 178.253 176.600 0.124 0.000 0.991 312 E CA 0.936 57.394 56.400 0.097 0.000 0.810 312 E CB -0.051 29.688 29.700 0.065 0.000 0.742 312 E HN 0.444 nan 8.360 nan 0.000 0.466 313 E N -0.431 119.857 120.200 0.148 0.000 2.511 313 E HA -0.024 4.324 4.350 -0.004 0.000 0.196 313 E C -0.017 176.747 176.600 0.274 0.000 1.066 313 E CA -0.154 56.347 56.400 0.168 0.000 0.871 313 E CB 0.060 29.831 29.700 0.118 0.000 0.863 313 E HN 0.012 nan 8.360 nan 0.000 0.520 314 F N 1.394 121.405 119.950 0.102 0.000 2.420 314 F HA 0.252 4.777 4.527 -0.004 0.000 0.342 314 F C -0.288 175.532 175.800 0.034 0.000 1.113 314 F CA -0.717 57.300 58.000 0.028 0.000 1.059 314 F CB 1.386 40.286 39.000 -0.167 0.000 1.128 314 F HN -0.289 nan 8.300 nan 0.000 0.475 315 S N 4.694 119.997 115.700 -0.662 0.000 2.614 315 S HA 0.189 4.657 4.470 -0.004 0.000 0.275 315 S C 0.034 174.285 174.600 -0.582 0.000 1.161 315 S CA -0.868 57.124 58.200 -0.346 0.000 0.969 315 S CB 0.288 63.444 63.200 -0.073 0.000 1.059 315 S HN 0.891 nan 8.310 nan 0.000 0.482 316 W N 2.806 123.924 121.300 -0.304 0.000 2.321 316 W HA -0.188 4.470 4.660 -0.004 0.000 0.306 316 W C 2.885 179.384 176.519 -0.034 0.000 1.217 316 W CA 2.135 59.409 57.345 -0.118 0.000 1.257 316 W CB -0.221 29.319 29.460 0.133 0.000 1.145 316 W HN 0.961 nan 8.180 nan 0.000 0.509 317 S N -0.438 115.398 115.700 0.226 0.000 2.359 317 S HA -0.329 4.139 4.470 -0.004 0.000 0.224 317 S C 1.738 176.394 174.600 0.094 0.000 1.035 317 S CA 1.579 59.868 58.200 0.150 0.000 1.018 317 S CB -0.833 62.428 63.200 0.103 0.000 0.876 317 S HN 0.317 nan 8.310 nan 0.000 0.448 318 Q N 0.307 120.131 119.800 0.040 0.000 2.083 318 Q HA -0.056 4.281 4.340 -0.004 0.000 0.198 318 Q C 1.905 177.937 176.000 0.054 0.000 0.969 318 Q CA 1.571 57.393 55.803 0.032 0.000 0.838 318 Q CB -0.929 27.818 28.738 0.014 0.000 0.900 318 Q HN 0.695 nan 8.270 nan 0.000 0.436 319 Y N 0.206 120.414 120.300 -0.154 0.000 2.181 319 Y HA -0.136 4.412 4.550 -0.003 0.000 0.288 319 Y C 1.641 177.560 175.900 0.032 0.000 1.146 319 Y CA 1.556 59.581 58.100 -0.125 0.000 1.164 319 Y CB -0.125 38.074 38.460 -0.435 0.000 0.982 319 Y HN 0.152 nan 8.280 nan 0.000 0.515 320 L N -0.692 120.595 121.223 0.106 0.000 2.141 320 L HA -0.200 4.137 4.340 -0.004 0.000 0.209 320 L C 2.568 179.438 176.870 -0.001 0.000 1.094 320 L CA 1.228 56.116 54.840 0.080 0.000 0.763 320 L CB -0.449 41.730 42.059 0.199 0.000 0.908 320 L HN 0.124 nan 8.230 nan 0.000 0.437 321 R N -0.518 119.988 120.500 0.011 0.000 2.066 321 R HA -0.087 4.250 4.340 -0.004 0.000 0.232 321 R C 2.510 178.792 176.300 -0.030 0.000 1.131 321 R CA 1.539 57.640 56.100 0.002 0.000 0.955 321 R CB -0.253 30.058 30.300 0.018 0.000 0.851 321 R HN 0.209 nan 8.270 nan 0.000 0.432 322 S N -0.172 115.500 115.700 -0.048 0.000 2.419 322 S HA -0.114 4.353 4.470 -0.004 0.000 0.235 322 S C 1.758 176.291 174.600 -0.112 0.000 1.019 322 S CA 1.827 59.994 58.200 -0.055 0.000 0.982 322 S CB -0.097 63.102 63.200 -0.001 0.000 0.789 322 S HN 0.573 nan 8.310 nan 0.000 0.490 323 T N -1.593 112.836 114.554 -0.209 0.000 3.054 323 T HA 0.311 4.658 4.350 -0.004 0.000 0.255 323 T C 0.414 175.059 174.700 -0.092 0.000 1.035 323 T CA -0.419 61.564 62.100 -0.195 0.000 0.941 323 T CB -0.145 68.503 68.868 -0.367 0.000 1.026 323 T HN 0.246 nan 8.240 nan 0.000 0.533 324 R N 0.614 121.078 120.500 -0.060 0.000 3.322 324 R HA -0.109 4.228 4.340 -0.004 0.000 0.253 324 R C 0.131 176.427 176.300 -0.006 0.000 0.987 324 R CA 0.341 56.428 56.100 -0.021 0.000 0.666 324 R CB -2.295 27.995 30.300 -0.015 0.000 1.072 324 R HN 0.725 nan 8.270 nan 0.000 0.447 325 A N 0.215 123.037 122.820 0.003 0.000 2.389 325 A HA 0.740 5.057 4.320 -0.004 0.000 0.293 325 A C -0.623 177.003 177.584 0.071 0.000 1.186 325 A CA -0.673 51.386 52.037 0.038 0.000 0.828 325 A CB 1.423 20.453 19.000 0.051 0.000 1.369 325 A HN 0.230 nan 8.150 nan 0.000 0.446 326 Q N -0.676 119.174 119.800 0.085 0.000 2.413 326 Q HA 0.629 4.967 4.340 -0.004 0.000 0.276 326 Q C -0.614 175.446 176.000 0.100 0.000 1.099 326 Q CA -0.922 54.930 55.803 0.082 0.000 0.814 326 Q CB 2.394 31.162 28.738 0.051 0.000 1.379 326 Q HN 0.960 nan 8.270 nan 0.000 0.436 327 A N 0.965 123.819 122.820 0.057 0.000 2.316 327 A HA 0.688 5.006 4.320 -0.004 0.000 0.284 327 A C -0.213 177.389 177.584 0.031 0.000 1.115 327 A CA -0.291 51.745 52.037 -0.002 0.000 0.812 327 A CB 0.511 19.380 19.000 -0.218 0.000 1.064 327 A HN 0.750 nan 8.150 nan 0.000 0.489 328 A N 3.406 126.289 122.820 0.105 0.000 2.520 328 A HA 0.513 4.831 4.320 -0.004 0.000 0.245 328 A C -2.270 175.377 177.584 0.104 0.000 1.072 328 A CA -0.914 51.197 52.037 0.122 0.000 0.761 328 A CB -0.735 18.449 19.000 0.307 0.000 1.004 328 A HN 0.614 nan 8.150 nan 0.000 0.499 329 P HA 0.046 nan 4.420 nan 0.000 0.267 329 P C 0.507 177.811 177.300 0.007 0.000 1.200 329 P CA 0.001 63.076 63.100 -0.042 0.000 0.772 329 P CB 0.519 32.151 31.700 -0.114 0.000 0.855 330 K N 1.748 122.187 120.400 0.065 0.000 2.103 330 K HA -0.213 4.105 4.320 -0.004 0.000 0.207 330 K C 1.913 178.608 176.600 0.159 0.000 1.048 330 K CA 1.425 57.767 56.287 0.091 0.000 0.930 330 K CB -0.418 32.122 32.500 0.068 0.000 0.716 330 K HN 0.712 nan 8.250 nan 0.000 0.444 331 H N 0.212 119.343 119.070 0.101 0.000 2.491 331 H HA -0.044 4.510 4.556 -0.004 0.000 0.290 331 H C 1.809 177.155 175.328 0.030 0.000 1.050 331 H CA 0.679 56.769 56.048 0.069 0.000 1.309 331 H CB -0.241 29.534 29.762 0.022 0.000 1.392 331 H HN 0.043 nan 8.280 nan 0.000 0.554 332 L N 0.475 121.324 121.223 -0.623 0.000 2.353 332 L HA -0.010 4.327 4.340 -0.004 0.000 0.220 332 L C 0.465 177.035 176.870 -0.498 0.000 1.133 332 L CA 0.901 55.296 54.840 -0.741 0.000 0.798 332 L CB -0.564 40.762 42.059 -1.223 0.000 0.922 332 L HN 0.055 nan 8.230 nan 0.000 0.445 333 F N -3.337 116.504 119.950 -0.182 0.000 2.377 333 F HA 0.318 4.843 4.527 -0.004 0.000 0.335 333 F C 1.340 177.149 175.800 0.014 0.000 1.099 333 F CA -0.347 57.643 58.000 -0.017 0.000 1.072 333 F CB 0.387 39.385 39.000 -0.004 0.000 1.417 333 F HN -0.546 nan 8.300 nan 0.000 0.495 334 V N -1.228 118.857 119.914 0.285 0.000 3.250 334 V HA 0.143 4.261 4.120 -0.004 0.000 0.240 334 V C -0.212 175.946 176.094 0.107 0.000 1.275 334 V CA 0.558 62.954 62.300 0.159 0.000 1.206 334 V CB 1.003 32.897 31.823 0.118 0.000 0.976 334 V HN 0.599 nan 8.190 nan 0.000 0.467 335 S N 0.894 116.645 115.700 0.086 0.000 2.596 335 S HA 0.461 4.929 4.470 -0.004 0.000 0.318 335 S C -0.024 174.595 174.600 0.031 0.000 1.097 335 S CA -0.467 57.756 58.200 0.038 0.000 1.080 335 S CB 1.074 64.282 63.200 0.014 0.000 0.991 335 S HN 0.515 nan 8.310 nan 0.000 0.471 336 Q N 2.646 122.397 119.800 -0.082 0.000 2.028 336 Q HA 0.312 4.650 4.340 -0.004 0.000 0.207 336 Q C -0.114 175.817 176.000 -0.115 0.000 0.776 336 Q CA -0.319 55.407 55.803 -0.129 0.000 1.015 336 Q CB 0.343 28.894 28.738 -0.312 0.000 1.215 336 Q HN 0.675 nan 8.270 nan 0.000 0.445 337 S N 1.130 116.828 115.700 -0.004 0.000 3.748 337 S HA -0.138 4.330 4.470 -0.004 0.000 0.329 337 S C 0.142 174.849 174.600 0.178 0.000 1.104 337 S CA 0.905 59.183 58.200 0.129 0.000 0.954 337 S CB -1.657 61.720 63.200 0.295 0.000 0.910 337 S HN 0.578 nan 8.310 nan 0.000 0.494 338 H N -0.120 119.021 119.070 0.119 0.000 2.586 338 H HA 0.459 5.013 4.556 -0.004 0.000 0.273 338 H C 1.177 176.557 175.328 0.088 0.000 0.997 338 H CA 0.274 56.374 56.048 0.087 0.000 1.177 338 H CB 0.321 30.130 29.762 0.079 0.000 1.471 338 H HN 0.460 nan 8.280 nan 0.000 0.538 339 S N 2.087 117.906 115.700 0.198 0.000 2.669 339 S HA 0.296 4.764 4.470 -0.004 0.000 0.270 339 S C -2.181 172.501 174.600 0.137 0.000 1.225 339 S CA -1.312 56.980 58.200 0.153 0.000 0.991 339 S CB 0.696 63.974 63.200 0.130 0.000 0.987 339 S HN 0.070 nan 8.310 nan 0.000 0.552 340 P HA 0.269 nan 4.420 nan 0.000 0.271 340 P C -2.625 174.756 177.300 0.136 0.000 1.233 340 P CA -1.130 62.042 63.100 0.120 0.000 0.764 340 P CB -0.183 31.583 31.700 0.110 0.000 0.825 341 P HA 0.159 nan 4.420 nan 0.000 0.271 341 P C -2.387 175.021 177.300 0.181 0.000 1.233 341 P CA -1.673 61.527 63.100 0.166 0.000 0.789 341 P CB -0.934 30.860 31.700 0.158 0.000 0.951 342 P HA 0.167 nan 4.420 nan 0.000 0.275 342 P C 0.030 177.487 177.300 0.261 0.000 1.276 342 P CA 0.065 63.311 63.100 0.244 0.000 0.782 342 P CB 0.293 32.178 31.700 0.307 0.000 0.851 343 L N 3.123 124.500 121.223 0.256 0.000 2.559 343 L HA 0.085 4.422 4.340 -0.004 0.000 0.274 343 L C 1.792 178.763 176.870 0.168 0.000 1.205 343 L CA 1.105 56.113 54.840 0.281 0.000 0.907 343 L CB -0.658 41.624 42.059 0.372 0.000 1.153 343 L HN 0.791 nan 8.230 nan 0.000 0.490 344 G N 2.976 111.815 108.800 0.064 0.000 2.199 344 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.254 344 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.254 344 G C -0.055 174.475 174.900 -0.617 0.000 0.982 344 G CA -0.413 44.420 45.100 -0.445 0.000 0.632 344 G HN 0.421 nan 8.290 nan 0.000 0.529 345 F N 2.124 121.867 119.950 -0.345 0.000 2.361 345 F HA 0.610 5.134 4.527 -0.005 0.000 0.364 345 F C 0.596 176.246 175.800 -0.250 0.000 1.117 345 F CA -0.437 57.290 58.000 -0.456 0.000 1.071 345 F CB 1.503 40.031 39.000 -0.787 0.000 1.188 345 F HN 0.068 nan 8.300 nan 0.000 0.464 346 Q N 1.960 121.706 119.800 -0.091 0.000 2.377 346 Q HA 0.507 4.844 4.340 -0.004 0.000 0.271 346 Q C -0.768 175.220 176.000 -0.019 0.000 1.077 346 Q CA -1.342 54.449 55.803 -0.021 0.000 0.820 346 Q CB 3.171 31.893 28.738 -0.026 0.000 1.347 346 Q HN 0.291 nan 8.270 nan 0.000 0.444 347 V N 1.463 121.390 119.914 0.021 0.000 2.644 347 V HA 0.059 4.176 4.120 -0.004 0.000 0.305 347 V C 1.308 177.402 176.094 0.001 0.000 1.053 347 V CA 2.211 64.524 62.300 0.022 0.000 1.186 347 V CB 0.197 32.041 31.823 0.035 0.000 0.895 347 V HN 1.170 nan 8.190 nan 0.000 0.490 348 G N 3.767 112.569 108.800 0.003 0.000 2.279 348 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.223 348 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.223 348 G C 0.196 175.093 174.900 -0.006 0.000 1.015 348 G CA 0.113 45.214 45.100 0.002 0.000 0.621 348 G HN 0.542 nan 8.290 nan 0.000 0.506 349 M N 1.058 120.635 119.600 -0.038 0.000 2.240 349 M HA 0.425 4.902 4.480 -0.004 0.000 0.333 349 M C 0.638 176.925 176.300 -0.020 0.000 1.110 349 M CA 0.542 55.801 55.300 -0.068 0.000 1.173 349 M CB 0.652 33.153 32.600 -0.166 0.000 1.458 349 M HN 0.111 nan 8.290 nan 0.000 0.458 350 K N 2.402 122.797 120.400 -0.008 0.000 2.238 350 K HA 0.895 5.213 4.320 -0.004 0.000 0.239 350 K C -0.904 175.692 176.600 -0.007 0.000 0.987 350 K CA -0.816 55.522 56.287 0.084 0.000 0.857 350 K CB 2.132 34.804 32.500 0.287 0.000 1.154 350 K HN 0.690 nan 8.250 nan 0.000 0.439 351 L N -2.687 118.604 121.223 0.112 0.000 2.963 351 L HA 0.521 4.858 4.340 -0.004 0.000 0.273 351 L C -1.591 175.437 176.870 0.263 0.000 1.078 351 L CA -1.123 53.778 54.840 0.102 0.000 0.970 351 L CB 1.799 44.000 42.059 0.235 0.000 1.564 351 L HN 0.494 nan 8.230 nan 0.000 0.381 352 E N 0.462 120.801 120.200 0.233 0.000 2.183 352 E HA 0.784 5.132 4.350 -0.004 0.000 0.271 352 E C -0.998 175.724 176.600 0.204 0.000 0.919 352 E CA -0.832 55.752 56.400 0.306 0.000 0.781 352 E CB 2.250 32.175 29.700 0.374 0.000 1.140 352 E HN 0.805 nan 8.360 nan 0.000 0.402 353 A N 2.091 125.044 122.820 0.223 0.000 2.539 353 A HA 0.520 4.837 4.320 -0.004 0.000 0.296 353 A C -0.900 176.933 177.584 0.414 0.000 1.073 353 A CA -0.676 51.506 52.037 0.241 0.000 0.700 353 A CB 1.335 20.386 19.000 0.086 0.000 1.296 353 A HN 0.365 nan 8.150 nan 0.000 0.405 354 V N 1.960 122.117 119.914 0.405 0.000 2.530 354 V HA 0.187 4.304 4.120 -0.004 0.000 0.282 354 V C 0.098 176.413 176.094 0.368 0.000 1.048 354 V CA -0.161 62.339 62.300 0.333 0.000 0.997 354 V CB 1.287 33.300 31.823 0.317 0.000 0.987 354 V HN 0.868 nan 8.190 nan 0.000 0.477 355 D N 4.705 125.124 120.400 0.030 0.000 2.352 355 D HA 0.117 4.755 4.640 -0.004 0.000 0.245 355 D C 1.240 177.450 176.300 -0.151 0.000 1.224 355 D CA -0.393 53.419 54.000 -0.313 0.000 0.879 355 D CB 0.770 41.153 40.800 -0.696 0.000 1.057 355 D HN 0.273 nan 8.370 nan 0.000 0.491 356 R N 3.625 124.058 120.500 -0.112 0.000 2.241 356 R HA -0.031 4.307 4.340 -0.004 0.000 0.224 356 R C 1.431 177.639 176.300 -0.153 0.000 1.101 356 R CA 0.696 56.651 56.100 -0.241 0.000 0.995 356 R CB -0.211 29.822 30.300 -0.445 0.000 0.870 356 R HN 0.615 nan 8.270 nan 0.000 0.463 357 M N -0.173 119.369 119.600 -0.096 0.000 2.447 357 M HA 0.035 4.512 4.480 -0.004 0.000 0.264 357 M C -0.068 176.181 176.300 -0.084 0.000 1.095 357 M CA 0.736 56.008 55.300 -0.048 0.000 1.125 357 M CB 0.022 32.681 32.600 0.099 0.000 1.389 357 M HN -0.031 nan 8.290 nan 0.000 0.459 358 N N 0.224 118.833 118.700 -0.152 0.000 2.726 358 N HA 0.201 4.938 4.740 -0.004 0.000 0.253 358 N C -2.331 173.094 175.510 -0.141 0.000 1.530 358 N CA -0.851 52.103 53.050 -0.160 0.000 0.772 358 N CB 1.314 39.655 38.487 -0.242 0.000 1.220 358 N HN -0.104 nan 8.380 nan 0.000 0.508 359 P HA -0.207 nan 4.420 nan 0.000 0.218 359 P C 1.442 178.734 177.300 -0.014 0.000 1.147 359 P CA 1.532 64.604 63.100 -0.047 0.000 0.827 359 P CB 0.260 31.932 31.700 -0.047 0.000 0.778 360 S N -2.366 113.313 115.700 -0.036 0.000 2.603 360 S HA 0.052 4.520 4.470 -0.004 0.000 0.220 360 S C 0.602 175.195 174.600 -0.010 0.000 0.967 360 S CA 0.056 58.248 58.200 -0.014 0.000 0.920 360 S CB -0.832 62.350 63.200 -0.029 0.000 0.773 360 S HN 0.032 nan 8.310 nan 0.000 0.529 361 L N 2.161 123.356 121.223 -0.047 0.000 2.282 361 L HA 0.594 4.932 4.340 -0.004 0.000 0.288 361 L C -0.900 175.978 176.870 0.014 0.000 1.033 361 L CA -0.871 53.934 54.840 -0.060 0.000 0.807 361 L CB 1.802 43.746 42.059 -0.190 0.000 1.209 361 L HN -0.023 nan 8.230 nan 0.000 0.423 362 V N 2.356 122.323 119.914 0.087 0.000 2.384 362 V HA 0.460 4.577 4.120 -0.004 0.000 0.287 362 V C -0.126 176.060 176.094 0.153 0.000 1.020 362 V CA -0.416 62.000 62.300 0.194 0.000 0.850 362 V CB 1.538 33.548 31.823 0.312 0.000 0.987 362 V HN 0.920 nan 8.190 nan 0.000 0.436 363 C N 3.355 122.784 119.300 0.215 0.000 2.913 363 C HA 0.659 5.117 4.460 -0.004 0.000 0.322 363 C C 0.187 175.286 174.990 0.181 0.000 1.292 363 C CA -1.112 58.000 59.018 0.157 0.000 1.649 363 C CB 1.618 29.461 27.740 0.173 0.000 2.139 363 C HN 0.538 nan 8.230 nan 0.000 0.475 364 V N 2.169 122.086 119.914 0.004 0.000 2.485 364 V HA 0.467 4.585 4.120 -0.004 0.000 0.287 364 V C 0.651 176.814 176.094 0.116 0.000 1.022 364 V CA 0.862 63.152 62.300 -0.016 0.000 1.067 364 V CB -0.023 31.449 31.823 -0.584 0.000 0.967 364 V HN 1.132 nan 8.190 nan 0.000 0.479 365 A N 4.759 127.691 122.820 0.187 0.000 2.530 365 A HA 0.958 5.275 4.320 -0.004 0.000 0.288 365 A C -0.457 177.187 177.584 0.101 0.000 1.172 365 A CA -0.597 51.422 52.037 -0.031 0.000 0.733 365 A CB 2.135 20.905 19.000 -0.382 0.000 1.320 365 A HN 0.667 nan 8.150 nan 0.000 0.419 366 S N -1.107 114.607 115.700 0.023 0.000 2.595 366 S HA 0.580 5.048 4.470 -0.004 0.000 0.281 366 S C -1.030 173.587 174.600 0.028 0.000 1.117 366 S CA -0.515 57.734 58.200 0.083 0.000 0.873 366 S CB 1.779 65.071 63.200 0.153 0.000 1.108 366 S HN 0.749 nan 8.310 nan 0.000 0.477 367 V N 2.773 122.700 119.914 0.022 0.000 2.408 367 V HA 0.278 4.396 4.120 -0.004 0.000 0.267 367 V C 1.250 177.357 176.094 0.023 0.000 1.047 367 V CA -0.008 62.301 62.300 0.015 0.000 0.937 367 V CB 0.559 32.366 31.823 -0.027 0.000 0.999 367 V HN 1.167 nan 8.190 nan 0.000 0.472 368 T N -0.367 114.190 114.554 0.005 0.000 3.023 368 T HA 0.252 4.600 4.350 -0.004 0.000 0.253 368 T C 0.121 174.834 174.700 0.023 0.000 1.038 368 T CA 0.005 62.099 62.100 -0.009 0.000 0.962 368 T CB 0.262 69.085 68.868 -0.075 0.000 1.018 368 T HN 0.590 nan 8.240 nan 0.000 0.521 369 D N -0.447 119.987 120.400 0.057 0.000 2.683 369 D HA 0.487 5.124 4.640 -0.004 0.000 0.246 369 D C -1.950 174.529 176.300 0.298 0.000 1.238 369 D CA -0.471 53.639 54.000 0.184 0.000 0.759 369 D CB 2.040 43.013 40.800 0.288 0.000 1.349 369 D HN -0.018 nan 8.370 nan 0.000 0.426 370 V N 1.651 121.797 119.914 0.387 0.000 2.577 370 V HA 0.650 4.767 4.120 -0.004 0.000 0.303 370 V C -0.664 175.709 176.094 0.466 0.000 1.042 370 V CA -0.690 61.870 62.300 0.434 0.000 0.872 370 V CB 1.886 33.885 31.823 0.293 0.000 0.998 370 V HN 0.478 nan 8.190 nan 0.000 0.423 371 V N 4.214 124.421 119.914 0.488 0.000 2.482 371 V HA 0.474 4.592 4.120 -0.004 0.000 0.295 371 V C 0.211 176.439 176.094 0.224 0.000 1.026 371 V CA -0.361 62.145 62.300 0.344 0.000 0.856 371 V CB 1.164 33.136 31.823 0.248 0.000 1.001 371 V HN 1.034 nan 8.190 nan 0.000 0.424 372 D N 3.393 123.914 120.400 0.202 0.000 3.927 372 D HA -0.268 4.370 4.640 -0.004 0.000 0.142 372 D C 1.556 177.953 176.300 0.161 0.000 0.830 372 D CA 2.212 56.308 54.000 0.159 0.000 1.091 372 D CB -0.764 40.106 40.800 0.118 0.000 0.495 372 D HN 0.840 nan 8.370 nan 0.000 0.489 373 S N 1.061 116.838 115.700 0.128 0.000 2.577 373 S HA 0.273 4.741 4.470 -0.004 0.000 0.219 373 S C 0.766 175.441 174.600 0.124 0.000 0.962 373 S CA 0.013 58.291 58.200 0.129 0.000 0.921 373 S CB 0.621 63.880 63.200 0.099 0.000 0.789 373 S HN 0.295 nan 8.310 nan 0.000 0.497 374 R N 0.280 120.868 120.500 0.147 0.000 2.902 374 R HA 0.736 5.073 4.340 -0.004 0.000 0.258 374 R C -1.218 175.290 176.300 0.347 0.000 1.071 374 R CA -0.914 55.257 56.100 0.117 0.000 1.024 374 R CB 1.187 31.549 30.300 0.104 0.000 1.184 374 R HN 0.417 nan 8.270 nan 0.000 0.492 375 F N -0.988 119.121 119.950 0.266 0.000 2.599 375 F HA 0.553 5.077 4.527 -0.005 0.000 0.311 375 F C -1.311 174.443 175.800 -0.077 0.000 1.076 375 F CA -1.557 56.541 58.000 0.163 0.000 0.937 375 F CB 0.845 39.828 39.000 -0.028 0.000 1.282 375 F HN 0.180 nan 8.300 nan 0.000 0.460 376 L N 3.015 124.099 121.223 -0.232 0.000 2.275 376 L HA 0.674 5.011 4.340 -0.004 0.000 0.288 376 L C -0.956 175.740 176.870 -0.291 0.000 1.046 376 L CA -0.561 53.835 54.840 -0.740 0.000 0.805 376 L CB 1.343 42.745 42.059 -1.096 0.000 1.193 376 L HN 0.616 nan 8.230 nan 0.000 0.426 377 V N 5.230 124.902 119.914 -0.403 0.000 2.407 377 V HA 0.315 4.432 4.120 -0.004 0.000 0.278 377 V C -0.583 175.245 176.094 -0.442 0.000 1.037 377 V CA -0.529 61.520 62.300 -0.418 0.000 0.900 377 V CB 0.953 32.343 31.823 -0.722 0.000 0.983 377 V HN 0.848 nan 8.190 nan 0.000 0.459 378 H N 4.313 123.136 119.070 -0.412 0.000 2.572 378 H HA 0.582 5.134 4.556 -0.006 0.000 0.359 378 H C -1.301 173.830 175.328 -0.328 0.000 1.134 378 H CA -1.001 54.899 56.048 -0.247 0.000 1.187 378 H CB 1.354 31.074 29.762 -0.070 0.000 1.597 378 H HN 0.446 nan 8.280 nan 0.000 0.524 379 F N 2.885 122.509 119.950 -0.544 0.000 2.390 379 F HA 0.165 4.689 4.527 -0.006 0.000 0.361 379 F C 0.170 175.825 175.800 -0.241 0.000 1.124 379 F CA -0.773 57.068 58.000 -0.266 0.000 1.149 379 F CB 0.420 39.293 39.000 -0.211 0.000 1.160 379 F HN 0.568 nan 8.300 nan 0.000 0.501 380 D N 3.026 123.472 120.400 0.077 0.000 2.662 380 D HA -0.124 4.513 4.640 -0.004 0.000 0.237 380 D C 0.931 177.263 176.300 0.054 0.000 1.154 380 D CA 1.161 55.244 54.000 0.139 0.000 0.861 380 D CB -0.043 40.866 40.800 0.182 0.000 1.146 380 D HN 0.590 nan 8.370 nan 0.000 0.518 381 N N 0.684 119.428 118.700 0.073 0.000 2.800 381 N HA -0.206 4.531 4.740 -0.004 0.000 0.250 381 N C -1.293 174.076 175.510 -0.235 0.000 1.078 381 N CA 0.743 53.749 53.050 -0.072 0.000 0.804 381 N CB -0.939 37.438 38.487 -0.184 0.000 1.135 381 N HN 0.511 nan 8.380 nan 0.000 0.565 382 W N 1.191 122.525 121.300 0.058 0.000 2.578 382 W HA 0.376 5.040 4.660 0.006 0.000 0.353 382 W C 0.408 177.059 176.519 0.219 0.000 1.088 382 W CA -0.652 56.738 57.345 0.076 0.000 1.235 382 W CB 0.383 29.828 29.460 -0.026 0.000 1.362 382 W HN 0.052 nan 8.180 nan 0.000 0.592 383 D N 0.521 121.235 120.400 0.523 0.000 2.382 383 D HA -0.094 4.544 4.640 -0.004 0.000 0.240 383 D C 0.637 177.230 176.300 0.488 0.000 1.146 383 D CA 0.044 54.295 54.000 0.417 0.000 0.897 383 D CB 1.325 42.295 40.800 0.283 0.000 1.197 383 D HN 0.567 nan 8.370 nan 0.000 0.432 384 D N 0.513 121.172 120.400 0.432 0.000 2.392 384 D HA -0.150 4.488 4.640 -0.004 0.000 0.228 384 D C 1.474 177.968 176.300 0.325 0.000 1.003 384 D CA 0.387 54.648 54.000 0.434 0.000 0.917 384 D CB -0.355 40.624 40.800 0.297 0.000 0.890 384 D HN 0.409 nan 8.370 nan 0.000 0.532 385 T N -1.354 113.254 114.554 0.091 0.000 3.035 385 T HA -0.120 4.227 4.350 -0.004 0.000 0.268 385 T C 0.654 175.220 174.700 -0.223 0.000 1.109 385 T CA 0.688 62.634 62.100 -0.256 0.000 1.119 385 T CB -0.356 68.162 68.868 -0.583 0.000 0.900 385 T HN 0.239 nan 8.240 nan 0.000 0.503 386 Y N 1.226 121.593 120.300 0.112 0.000 2.511 386 Y HA 0.257 4.803 4.550 -0.005 0.000 0.279 386 Y C 0.852 176.942 175.900 0.318 0.000 1.157 386 Y CA -0.812 57.357 58.100 0.114 0.000 1.300 386 Y CB -0.036 38.395 38.460 -0.050 0.000 1.052 386 Y HN 0.170 nan 8.280 nan 0.000 0.529 387 D N 0.354 120.976 120.400 0.369 0.000 2.378 387 D HA 0.112 4.750 4.640 -0.004 0.000 0.238 387 D C -0.506 175.895 176.300 0.169 0.000 1.180 387 D CA 0.658 54.771 54.000 0.188 0.000 0.895 387 D CB 0.412 41.263 40.800 0.086 0.000 1.192 387 D HN 0.255 nan 8.370 nan 0.000 0.438 388 Y N -2.732 117.538 120.300 -0.051 0.000 2.558 388 Y HA 0.491 5.039 4.550 -0.003 0.000 0.333 388 Y C -1.668 174.098 175.900 -0.224 0.000 1.125 388 Y CA -1.695 56.359 58.100 -0.077 0.000 1.039 388 Y CB 0.150 38.617 38.460 0.013 0.000 1.331 388 Y HN 0.259 nan 8.280 nan 0.000 0.456 389 W N 1.663 123.045 121.300 0.138 0.000 2.261 389 W HA 0.626 5.285 4.660 -0.003 0.000 0.323 389 W C -0.354 176.103 176.519 -0.104 0.000 1.243 389 W CA 0.123 57.449 57.345 -0.032 0.000 1.210 389 W CB 1.338 30.773 29.460 -0.042 0.000 1.149 389 W HN 0.760 nan 8.180 nan 0.000 0.562 390 C N 2.292 121.436 119.300 -0.259 0.000 3.213 390 C HA 0.530 4.987 4.460 -0.004 0.000 0.319 390 C C -0.402 174.005 174.990 -0.970 0.000 1.386 390 C CA -0.545 58.131 59.018 -0.571 0.000 1.494 390 C CB 2.045 29.332 27.740 -0.755 0.000 1.905 390 C HN 0.698 nan 8.230 nan 0.000 0.456 391 D N -0.131 119.863 120.400 -0.676 0.000 2.552 391 D HA 0.354 4.991 4.640 -0.004 0.000 0.239 391 D C -2.508 173.654 176.300 -0.230 0.000 1.139 391 D CA -1.130 52.619 54.000 -0.418 0.000 0.914 391 D CB 1.440 42.153 40.800 -0.145 0.000 1.461 391 D HN 0.078 nan 8.370 nan 0.000 0.462 392 P HA -0.112 nan 4.420 nan 0.000 0.220 392 P C 1.141 178.488 177.300 0.078 0.000 1.144 392 P CA 1.628 64.730 63.100 0.004 0.000 0.800 392 P CB 0.100 31.884 31.700 0.139 0.000 0.772 393 S N -3.021 112.707 115.700 0.046 0.000 2.575 393 S HA 0.109 4.576 4.470 -0.004 0.000 0.215 393 S C 0.937 175.538 174.600 0.001 0.000 0.966 393 S CA -0.389 57.843 58.200 0.053 0.000 0.911 393 S CB -0.800 62.433 63.200 0.055 0.000 0.780 393 S HN 0.000 nan 8.310 nan 0.000 0.514 394 S N 3.897 119.591 115.700 -0.010 0.000 2.544 394 S HA 0.162 4.630 4.470 -0.004 0.000 0.290 394 S C -1.206 173.298 174.600 -0.159 0.000 1.276 394 S CA -0.956 57.224 58.200 -0.033 0.000 1.075 394 S CB 0.712 63.939 63.200 0.045 0.000 0.849 394 S HN 0.334 nan 8.310 nan 0.000 0.494 395 P HA 0.057 nan 4.420 nan 0.000 0.249 395 P C -0.032 176.809 177.300 -0.766 0.000 1.229 395 P CA 0.475 63.164 63.100 -0.685 0.000 0.788 395 P CB -0.090 30.849 31.700 -1.267 0.000 1.072 396 Y N 0.822 120.974 120.300 -0.247 0.000 2.457 396 Y HA 0.249 4.796 4.550 -0.004 0.000 0.263 396 Y C 1.583 177.350 175.900 -0.222 0.000 1.164 396 Y CA -0.405 57.587 58.100 -0.180 0.000 1.274 396 Y CB -0.167 38.259 38.460 -0.058 0.000 1.097 396 Y HN -0.023 nan 8.280 nan 0.000 0.523 397 I N -2.869 117.538 120.570 -0.272 0.000 2.740 397 I HA 0.623 4.791 4.170 -0.004 0.000 0.303 397 I C -0.684 175.034 176.117 -0.665 0.000 1.044 397 I CA -0.879 60.309 61.300 -0.186 0.000 1.064 397 I CB 2.384 40.529 38.000 0.242 0.000 1.249 397 I HN -0.161 nan 8.210 nan 0.000 0.433 398 H N 1.671 120.622 119.070 -0.199 0.000 3.016 398 H HA 0.495 5.049 4.556 -0.005 0.000 0.362 398 H C -2.807 172.070 175.328 -0.752 0.000 1.233 398 H CA -1.465 54.167 56.048 -0.692 0.000 1.124 398 H CB 2.365 31.559 29.762 -0.946 0.000 1.850 398 H HN 0.453 nan 8.280 nan 0.000 0.549 399 P HA 0.037 nan 4.420 nan 0.000 0.274 399 P C 0.126 177.271 177.300 -0.259 0.000 1.237 399 P CA -0.427 62.281 63.100 -0.653 0.000 0.793 399 P CB 1.117 32.441 31.700 -0.626 0.000 0.977 400 V N 1.627 121.326 119.914 -0.357 0.000 2.644 400 V HA 0.168 4.286 4.120 -0.004 0.000 0.305 400 V C 1.830 177.719 176.094 -0.343 0.000 1.053 400 V CA 2.305 64.207 62.300 -0.663 0.000 1.186 400 V CB -0.649 30.515 31.823 -1.099 0.000 0.895 400 V HN 1.108 nan 8.190 nan 0.000 0.490 401 G N 4.211 112.935 108.800 -0.127 0.000 2.195 401 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.224 401 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.224 401 G C 0.528 175.497 174.900 0.115 0.000 0.990 401 G CA 0.593 45.730 45.100 0.061 0.000 0.639 401 G HN 0.883 nan 8.290 nan 0.000 0.514 402 W N 0.861 122.128 121.300 -0.054 0.000 2.333 402 W HA -0.116 4.541 4.660 -0.005 0.000 0.316 402 W C 2.596 179.075 176.519 -0.066 0.000 1.215 402 W CA 2.912 60.198 57.345 -0.099 0.000 1.278 402 W CB -0.767 28.593 29.460 -0.167 0.000 1.154 402 W HN 0.367 nan 8.180 nan 0.000 0.486 403 C N -0.067 119.331 119.300 0.163 0.000 2.398 403 C HA -0.282 4.175 4.460 -0.004 0.000 0.276 403 C C 2.752 177.653 174.990 -0.149 0.000 1.222 403 C CA 1.775 60.764 59.018 -0.048 0.000 1.746 403 C CB -1.523 26.327 27.740 0.183 0.000 2.039 403 C HN 0.566 nan 8.230 nan 0.000 0.470 404 Q N 0.628 120.415 119.800 -0.021 0.000 2.084 404 Q HA -0.207 4.131 4.340 -0.004 0.000 0.202 404 Q C 2.075 178.006 176.000 -0.116 0.000 0.978 404 Q CA 1.549 57.334 55.803 -0.029 0.000 0.844 404 Q CB -0.079 28.691 28.738 0.053 0.000 0.898 404 Q HN 0.647 nan 8.270 nan 0.000 0.426 405 K N -0.513 119.782 120.400 -0.176 0.000 2.288 405 K HA -0.080 4.237 4.320 -0.004 0.000 0.201 405 K C 1.927 178.337 176.600 -0.317 0.000 1.048 405 K CA 0.694 56.855 56.287 -0.211 0.000 0.956 405 K CB 0.237 32.618 32.500 -0.198 0.000 0.746 405 K HN 0.228 nan 8.250 nan 0.000 0.461 406 Q N -0.851 118.654 119.800 -0.492 0.000 2.391 406 Q HA 0.065 4.403 4.340 -0.004 0.000 0.211 406 Q C 1.225 177.027 176.000 -0.330 0.000 0.908 406 Q CA 0.898 56.372 55.803 -0.547 0.000 0.920 406 Q CB 1.122 29.229 28.738 -1.051 0.000 1.056 406 Q HN 0.499 nan 8.270 nan 0.000 0.523 407 G N 1.419 110.070 108.800 -0.247 0.000 2.157 407 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.248 407 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.248 407 G C -0.019 174.806 174.900 -0.124 0.000 0.979 407 G CA 0.063 45.075 45.100 -0.148 0.000 0.650 407 G HN 0.216 nan 8.290 nan 0.000 0.529 408 K N 0.897 121.200 120.400 -0.162 0.000 2.174 408 K HA 0.451 4.768 4.320 -0.004 0.000 0.275 408 K C -2.445 174.141 176.600 -0.023 0.000 1.015 408 K CA -1.734 54.502 56.287 -0.084 0.000 0.933 408 K CB 1.099 33.553 32.500 -0.078 0.000 1.025 408 K HN 0.010 nan 8.250 nan 0.000 0.463 409 P HA 0.019 nan 4.420 nan 0.000 0.271 409 P C -1.109 176.206 177.300 0.026 0.000 1.216 409 P CA -0.389 62.715 63.100 0.007 0.000 0.771 409 P CB 0.457 32.155 31.700 -0.003 0.000 0.864 410 L N 3.566 124.798 121.223 0.014 0.000 2.296 410 L HA 0.391 4.728 4.340 -0.004 0.000 0.286 410 L C -0.277 176.530 176.870 -0.104 0.000 1.023 410 L CA 0.165 55.003 54.840 -0.003 0.000 0.812 410 L CB 1.072 43.138 42.059 0.013 0.000 1.223 410 L HN 0.234 nan 8.230 nan 0.000 0.421 411 T N 7.425 121.917 114.554 -0.103 0.000 2.727 411 T HA 0.360 4.708 4.350 -0.004 0.000 0.295 411 T C -2.345 172.195 174.700 -0.265 0.000 0.915 411 T CA -0.724 61.297 62.100 -0.131 0.000 1.066 411 T CB 0.552 69.359 68.868 -0.101 0.000 0.891 411 T HN 0.475 nan 8.240 nan 0.000 0.516 412 P HA 0.289 nan 4.420 nan 0.000 0.275 412 P C -2.516 174.558 177.300 -0.376 0.000 1.266 412 P CA -1.678 60.944 63.100 -0.796 0.000 0.793 412 P CB -0.336 30.930 31.700 -0.723 0.000 1.074 413 P HA -0.000 nan 4.420 nan 0.000 0.268 413 P C -0.387 176.743 177.300 -0.283 0.000 1.208 413 P CA 0.086 63.041 63.100 -0.243 0.000 0.777 413 P CB 0.105 31.662 31.700 -0.239 0.000 0.875 414 Q N 2.220 121.540 119.800 -0.799 0.000 2.286 414 Q HA -0.083 4.255 4.340 -0.004 0.000 0.290 414 Q C -0.162 175.568 176.000 -0.451 0.000 1.049 414 Q CA 0.428 55.591 55.803 -1.066 0.000 0.923 414 Q CB -0.352 27.253 28.738 -1.889 0.000 1.183 414 Q HN 0.422 nan 8.270 nan 0.000 0.383 415 D N 2.094 122.326 120.400 -0.279 0.000 2.911 415 D HA -0.275 4.362 4.640 -0.004 0.000 0.227 415 D C -0.995 175.265 176.300 -0.068 0.000 1.164 415 D CA 0.810 54.725 54.000 -0.141 0.000 0.782 415 D CB -1.657 39.050 40.800 -0.154 0.000 1.094 415 D HN 0.582 nan 8.370 nan 0.000 0.425 416 Y N 0.820 121.031 120.300 -0.147 0.000 2.632 416 Y HA 0.250 4.801 4.550 0.001 0.000 0.329 416 Y C -1.815 174.060 175.900 -0.042 0.000 1.174 416 Y CA -1.471 56.576 58.100 -0.089 0.000 1.469 416 Y CB 0.576 38.973 38.460 -0.105 0.000 1.242 416 Y HN -0.156 nan 8.280 nan 0.000 0.540 417 P HA -0.088 nan 4.420 nan 0.000 0.260 417 P C -0.498 176.679 177.300 -0.205 0.000 1.185 417 P CA 0.802 63.704 63.100 -0.330 0.000 0.763 417 P CB 0.241 31.713 31.700 -0.379 0.000 0.776 418 D N 4.470 124.834 120.400 -0.060 0.000 2.828 418 D HA -0.132 4.506 4.640 -0.004 0.000 0.241 418 D C -1.051 175.322 176.300 0.122 0.000 1.142 418 D CA 0.151 54.160 54.000 0.015 0.000 0.755 418 D CB -0.161 40.639 40.800 0.000 0.000 1.014 418 D HN 0.264 nan 8.370 nan 0.000 0.420 419 P HA -0.193 nan 4.420 nan 0.000 0.217 419 P C 1.212 178.603 177.300 0.151 0.000 1.148 419 P CA 0.988 64.208 63.100 0.201 0.000 0.828 419 P CB 0.232 31.991 31.700 0.099 0.000 0.783 420 D N -0.135 120.323 120.400 0.096 0.000 2.149 420 D HA -0.099 4.539 4.640 -0.004 0.000 0.198 420 D C 1.044 177.398 176.300 0.090 0.000 0.990 420 D CA 0.956 54.999 54.000 0.072 0.000 0.839 420 D CB -0.387 40.440 40.800 0.045 0.000 0.948 420 D HN 0.266 nan 8.370 nan 0.000 0.460 421 N N 0.367 119.132 118.700 0.109 0.000 2.378 421 N HA 0.025 4.763 4.740 -0.004 0.000 0.243 421 N C 0.215 175.796 175.510 0.118 0.000 1.137 421 N CA -0.220 52.886 53.050 0.093 0.000 0.862 421 N CB 0.006 38.531 38.487 0.063 0.000 1.116 421 N HN 0.125 nan 8.380 nan 0.000 0.499 425 E N 1.375 121.695 120.200 0.200 0.000 2.097 425 E HA -0.241 4.106 4.350 -0.004 0.000 0.196 425 E C 1.599 178.245 176.600 0.077 0.000 1.000 425 E CA 1.792 58.263 56.400 0.118 0.000 0.804 425 E CB -0.186 29.555 29.700 0.069 0.000 0.740 425 E HN 0.094 nan 8.360 nan 0.000 0.454 426 K N 0.086 120.498 120.400 0.019 0.000 2.057 426 K HA -0.164 4.154 4.320 -0.004 0.000 0.206 426 K C 2.100 178.756 176.600 0.093 0.000 1.050 426 K CA 0.921 57.224 56.287 0.026 0.000 0.935 426 K CB -0.561 31.931 32.500 -0.013 0.000 0.715 426 K HN 0.072 nan 8.250 nan 0.000 0.439 427 Y N 0.850 121.089 120.300 -0.100 0.000 2.200 427 Y HA -0.048 4.497 4.550 -0.008 0.000 0.290 427 Y C 1.530 177.504 175.900 0.122 0.000 1.137 427 Y CA 1.470 59.570 58.100 -0.001 0.000 1.163 427 Y CB -0.147 38.229 38.460 -0.141 0.000 0.988 427 Y HN 0.007 nan 8.280 nan 0.000 0.518 428 L N 0.001 121.321 121.223 0.162 0.000 2.083 428 L HA -0.207 4.131 4.340 -0.004 0.000 0.209 428 L C 2.524 179.394 176.870 -0.000 0.000 1.083 428 L CA 1.940 56.821 54.840 0.069 0.000 0.752 428 L CB -0.566 41.574 42.059 0.135 0.000 0.899 428 L HN 0.290 nan 8.230 nan 0.000 0.433 429 E N 0.579 120.795 120.200 0.026 0.000 2.072 429 E HA -0.222 4.125 4.350 -0.004 0.000 0.191 429 E C 1.928 178.527 176.600 -0.002 0.000 0.985 429 E CA 1.124 57.532 56.400 0.013 0.000 0.801 429 E CB 0.108 29.824 29.700 0.026 0.000 0.750 429 E HN 0.514 nan 8.360 nan 0.000 0.452 430 E N -0.281 119.923 120.200 0.006 0.000 2.110 430 E HA -0.158 4.190 4.350 -0.004 0.000 0.193 430 E C 2.098 178.672 176.600 -0.044 0.000 0.988 430 E CA 1.769 58.175 56.400 0.010 0.000 0.804 430 E CB -0.043 29.709 29.700 0.087 0.000 0.745 430 E HN 0.419 nan 8.360 nan 0.000 0.458 431 T N -3.304 111.169 114.554 -0.135 0.000 3.057 431 T HA 0.217 4.565 4.350 -0.004 0.000 0.254 431 T C 1.636 176.285 174.700 -0.084 0.000 1.094 431 T CA 0.409 62.418 62.100 -0.152 0.000 1.088 431 T CB 0.492 69.166 68.868 -0.323 0.000 0.934 431 T HN 0.280 nan 8.240 nan 0.000 0.497 432 G N 1.509 110.272 108.800 -0.061 0.000 2.155 432 G HA2 -0.071 3.886 3.960 -0.004 0.000 0.257 432 G HA3 -0.071 3.886 3.960 -0.004 0.000 0.257 432 G C 0.270 175.150 174.900 -0.034 0.000 0.983 432 G CA 0.087 45.167 45.100 -0.034 0.000 0.676 432 G HN 1.188 nan 8.290 nan 0.000 0.528 433 A N -0.413 122.379 122.820 -0.048 0.000 2.286 433 A HA 0.840 5.158 4.320 -0.004 0.000 0.286 433 A C 0.656 178.227 177.584 -0.020 0.000 1.097 433 A CA 0.635 52.653 52.037 -0.032 0.000 0.821 433 A CB 0.938 19.919 19.000 -0.032 0.000 1.076 433 A HN 0.887 nan 8.150 nan 0.000 0.490 434 S N -0.294 115.388 115.700 -0.031 0.000 2.608 434 S HA 0.657 5.124 4.470 -0.004 0.000 0.291 434 S C 0.278 174.830 174.600 -0.079 0.000 1.146 434 S CA -0.082 58.088 58.200 -0.050 0.000 1.043 434 S CB 1.556 64.721 63.200 -0.059 0.000 1.037 434 S HN 1.200 nan 8.310 nan 0.000 0.520 435 A N 1.625 124.374 122.820 -0.118 0.000 2.316 435 A HA 0.585 4.903 4.320 -0.004 0.000 0.284 435 A C -0.063 177.396 177.584 -0.209 0.000 1.115 435 A CA -0.567 51.358 52.037 -0.185 0.000 0.812 435 A CB 0.166 19.015 19.000 -0.251 0.000 1.064 435 A HN 0.632 nan 8.150 nan 0.000 0.489 436 V N 4.463 124.229 119.914 -0.247 0.000 2.617 436 V HA 0.112 4.229 4.120 -0.004 0.000 0.304 436 V C -1.592 174.288 176.094 -0.356 0.000 1.040 436 V CA -0.549 61.481 62.300 -0.451 0.000 1.149 436 V CB 0.308 31.723 31.823 -0.681 0.000 0.914 436 V HN 0.855 nan 8.190 nan 0.000 0.487 437 P HA 0.096 nan 4.420 nan 0.000 0.271 437 P C 0.864 177.941 177.300 -0.372 0.000 1.216 437 P CA -0.036 62.807 63.100 -0.429 0.000 0.776 437 P CB 0.753 32.116 31.700 -0.563 0.000 0.881 438 T N 1.813 116.314 114.554 -0.088 0.000 2.699 438 T HA -0.149 4.199 4.350 -0.004 0.000 0.268 438 T C 1.524 176.303 174.700 0.133 0.000 1.036 438 T CA 1.672 63.822 62.100 0.083 0.000 1.147 438 T CB -0.602 68.308 68.868 0.070 0.000 0.862 438 T HN 0.648 nan 8.240 nan 0.000 0.446 439 W N 1.869 123.224 121.300 0.092 0.000 2.387 439 W HA 0.063 4.721 4.660 -0.003 0.000 0.272 439 W C 2.037 178.596 176.519 0.067 0.000 1.224 439 W CA 0.584 57.974 57.345 0.074 0.000 1.210 439 W CB -0.941 28.537 29.460 0.030 0.000 1.125 439 W HN 0.265 nan 8.180 nan 0.000 0.572 440 A N 0.872 123.271 122.820 -0.702 0.000 2.066 440 A HA 0.018 4.335 4.320 -0.004 0.000 0.218 440 A C 0.457 177.917 177.584 -0.207 0.000 1.157 440 A CA 0.314 51.901 52.037 -0.751 0.000 0.670 440 A CB -1.147 16.940 19.000 -1.522 0.000 0.804 440 A HN 0.163 nan 8.150 nan 0.000 0.453 441 F N 1.159 121.084 119.950 -0.042 0.000 2.471 441 F HA 0.279 4.803 4.527 -0.005 0.000 0.365 441 F C 0.483 176.360 175.800 0.128 0.000 1.095 441 F CA -0.015 58.056 58.000 0.118 0.000 1.174 441 F CB 0.935 39.969 39.000 0.057 0.000 1.105 441 F HN -0.109 nan 8.300 nan 0.000 0.535 442 K N 4.209 124.770 120.400 0.269 0.000 2.459 442 K HA 0.223 4.541 4.320 -0.004 0.000 0.218 442 K C -0.415 176.283 176.600 0.163 0.000 1.067 442 K CA -0.508 55.901 56.287 0.204 0.000 1.045 442 K CB 1.170 33.776 32.500 0.177 0.000 1.623 442 K HN 0.422 nan 8.250 nan 0.000 0.509 443 V N 2.231 122.242 119.914 0.161 0.000 2.644 443 V HA -0.061 4.057 4.120 -0.004 0.000 0.305 443 V C 0.764 176.917 176.094 0.098 0.000 1.053 443 V CA 0.318 62.682 62.300 0.108 0.000 1.186 443 V CB 0.195 32.084 31.823 0.109 0.000 0.895 443 V HN 0.570 nan 8.190 nan 0.000 0.490 444 R N 6.509 127.052 120.500 0.072 0.000 2.390 444 R HA 0.370 4.707 4.340 -0.004 0.000 0.291 444 R C -2.344 174.052 176.300 0.160 0.000 1.070 444 R CA -1.432 54.727 56.100 0.098 0.000 1.014 444 R CB 0.969 31.307 30.300 0.063 0.000 1.007 444 R HN 0.553 nan 8.270 nan 0.000 0.466 445 P HA 0.174 nan 4.420 nan 0.000 0.272 445 P C -2.487 174.879 177.300 0.110 0.000 1.223 445 P CA -1.061 62.102 63.100 0.105 0.000 0.784 445 P CB 0.250 31.987 31.700 0.061 0.000 0.923 446 P HA 0.020 nan 4.420 nan 0.000 0.269 446 P C -0.316 176.909 177.300 -0.126 0.000 1.215 446 P CA 0.180 63.140 63.100 -0.233 0.000 0.780 446 P CB 0.051 31.543 31.700 -0.347 0.000 0.898 447 H N -1.420 117.653 119.070 0.005 0.000 2.730 447 H HA 0.278 4.832 4.556 -0.004 0.000 0.376 447 H C 0.136 175.470 175.328 0.010 0.000 1.299 447 H CA -0.146 55.936 56.048 0.058 0.000 1.447 447 H CB 0.031 29.919 29.762 0.211 0.000 1.493 447 H HN 0.109 nan 8.280 nan 0.000 0.619 448 S N 0.615 116.409 115.700 0.156 0.000 2.601 448 S HA 0.192 4.660 4.470 -0.004 0.000 0.244 448 S C -0.681 173.955 174.600 0.059 0.000 1.001 448 S CA -0.542 57.680 58.200 0.038 0.000 0.984 448 S CB -0.515 62.640 63.200 -0.076 0.000 0.842 448 S HN 0.394 nan 8.310 nan 0.000 0.474 449 F N 2.019 122.144 119.950 0.292 0.000 2.484 449 F HA 0.319 4.843 4.527 -0.004 0.000 0.360 449 F C 0.413 176.270 175.800 0.096 0.000 1.101 449 F CA -0.141 57.886 58.000 0.043 0.000 1.251 449 F CB 0.412 39.287 39.000 -0.208 0.000 1.132 449 F HN 0.017 nan 8.300 nan 0.000 0.570 450 L N 3.697 125.043 121.223 0.205 0.000 2.333 450 L HA 0.548 4.885 4.340 -0.004 0.000 0.269 450 L C -0.528 176.408 176.870 0.110 0.000 1.010 450 L CA -1.596 53.322 54.840 0.131 0.000 0.818 450 L CB 1.709 43.811 42.059 0.072 0.000 1.306 450 L HN 0.375 nan 8.230 nan 0.000 0.430 451 V N -0.179 119.780 119.914 0.075 0.000 2.788 451 V HA 0.134 4.252 4.120 -0.004 0.000 0.307 451 V C 0.661 176.785 176.094 0.052 0.000 1.069 451 V CA -0.116 62.210 62.300 0.043 0.000 1.173 451 V CB 0.484 32.320 31.823 0.021 0.000 0.925 451 V HN 1.051 nan 8.190 nan 0.000 0.492 452 N N 0.200 118.933 118.700 0.054 0.000 2.962 452 N HA -0.187 4.550 4.740 -0.004 0.000 0.206 452 N C 0.131 175.706 175.510 0.110 0.000 0.907 452 N CA 1.611 54.708 53.050 0.079 0.000 1.029 452 N CB -1.242 37.283 38.487 0.063 0.000 1.009 452 N HN 0.858 nan 8.380 nan 0.000 0.587 453 M N 1.465 121.132 119.600 0.112 0.000 2.249 453 M HA 0.056 4.533 4.480 -0.004 0.000 0.340 453 M C 0.727 177.133 176.300 0.176 0.000 1.166 453 M CA 0.674 56.057 55.300 0.137 0.000 1.115 453 M CB 0.494 33.185 32.600 0.153 0.000 1.606 453 M HN -0.157 nan 8.290 nan 0.000 0.448 454 K N 4.251 124.772 120.400 0.201 0.000 2.110 454 K HA 0.799 5.116 4.320 -0.004 0.000 0.263 454 K C -0.498 176.202 176.600 0.167 0.000 0.975 454 K CA -0.458 55.999 56.287 0.283 0.000 0.895 454 K CB 1.492 34.285 32.500 0.490 0.000 1.060 454 K HN 0.752 nan 8.250 nan 0.000 0.448 455 L N -2.374 118.999 121.223 0.251 0.000 2.910 455 L HA 0.545 4.883 4.340 -0.004 0.000 0.271 455 L C -1.165 175.905 176.870 0.335 0.000 1.056 455 L CA -1.109 53.843 54.840 0.188 0.000 1.006 455 L CB 1.622 43.870 42.059 0.314 0.000 1.589 455 L HN 0.393 nan 8.230 nan 0.000 0.365 456 E N 0.142 120.498 120.200 0.260 0.000 2.222 456 E HA 0.796 5.144 4.350 -0.004 0.000 0.267 456 E C -1.235 175.480 176.600 0.192 0.000 0.884 456 E CA -0.876 55.702 56.400 0.297 0.000 0.764 456 E CB 2.399 32.291 29.700 0.320 0.000 1.169 456 E HN 0.824 nan 8.360 nan 0.000 0.413 457 A N 1.984 124.944 122.820 0.234 0.000 2.515 457 A HA 0.502 4.819 4.320 -0.004 0.000 0.298 457 A C -0.799 176.916 177.584 0.219 0.000 1.059 457 A CA -0.662 51.495 52.037 0.200 0.000 0.698 457 A CB 1.277 20.396 19.000 0.198 0.000 1.289 457 A HN 0.374 nan 8.150 nan 0.000 0.404 458 V N 2.431 122.402 119.914 0.096 0.000 2.655 458 V HA 0.064 4.181 4.120 -0.004 0.000 0.300 458 V C 0.580 176.697 176.094 0.039 0.000 1.044 458 V CA -0.030 62.262 62.300 -0.012 0.000 1.095 458 V CB 1.047 32.835 31.823 -0.057 0.000 0.952 458 V HN 0.895 nan 8.190 nan 0.000 0.485 459 D N 4.411 124.723 120.400 -0.147 0.000 2.383 459 D HA 0.073 4.710 4.640 -0.004 0.000 0.252 459 D C 1.008 177.167 176.300 -0.235 0.000 1.166 459 D CA -0.454 53.413 54.000 -0.223 0.000 0.879 459 D CB 0.864 41.374 40.800 -0.484 0.000 1.164 459 D HN 0.365 nan 8.370 nan 0.000 0.462 460 R N 3.501 123.811 120.500 -0.317 0.000 2.148 460 R HA -0.019 4.319 4.340 -0.004 0.000 0.223 460 R C 1.906 178.055 176.300 -0.252 0.000 1.088 460 R CA 0.646 56.514 56.100 -0.387 0.000 0.985 460 R CB -0.088 29.802 30.300 -0.684 0.000 0.880 460 R HN 0.514 nan 8.270 nan 0.000 0.451 461 R N 0.178 120.528 120.500 -0.250 0.000 2.100 461 R HA 0.029 4.366 4.340 -0.004 0.000 0.220 461 R C 0.564 176.761 176.300 -0.172 0.000 1.091 461 R CA 0.660 56.638 56.100 -0.203 0.000 0.986 461 R CB 0.023 30.167 30.300 -0.260 0.000 0.888 461 R HN -0.013 nan 8.270 nan 0.000 0.444 462 N N 0.426 119.000 118.700 -0.211 0.000 2.727 462 N HA 0.116 4.854 4.740 -0.004 0.000 0.252 462 N C -2.230 173.158 175.510 -0.204 0.000 1.283 462 N CA -2.180 50.769 53.050 -0.167 0.000 0.782 462 N CB 1.317 39.693 38.487 -0.186 0.000 1.199 462 N HN -0.162 nan 8.380 nan 0.000 0.520 463 P HA -0.132 nan 4.420 nan 0.000 0.224 463 P C 0.850 177.774 177.300 -0.626 0.000 1.142 463 P CA 0.709 63.663 63.100 -0.242 0.000 0.778 463 P CB 0.322 32.019 31.700 -0.005 0.000 0.764 464 A N -0.588 121.890 122.820 -0.570 0.000 2.066 464 A HA 0.044 4.362 4.320 -0.004 0.000 0.218 464 A C 1.453 178.732 177.584 -0.509 0.000 1.157 464 A CA 0.530 52.058 52.037 -0.848 0.000 0.670 464 A CB -0.705 18.145 19.000 -0.251 0.000 0.804 464 A HN 0.187 nan 8.150 nan 0.000 0.453 465 L N -0.154 120.865 121.223 -0.339 0.000 2.360 465 L HA 0.564 4.902 4.340 -0.004 0.000 0.271 465 L C -0.574 176.150 176.870 -0.242 0.000 1.057 465 L CA -0.457 54.244 54.840 -0.231 0.000 0.803 465 L CB 1.478 43.379 42.059 -0.264 0.000 1.207 465 L HN 0.101 nan 8.230 nan 0.000 0.445 466 I N 1.810 122.273 120.570 -0.179 0.000 2.498 466 I HA 0.474 4.641 4.170 -0.004 0.000 0.290 466 I C -0.453 175.549 176.117 -0.191 0.000 1.032 466 I CA -0.549 60.646 61.300 -0.176 0.000 1.073 466 I CB 2.127 40.015 38.000 -0.186 0.000 1.251 466 I HN 0.617 nan 8.210 nan 0.000 0.426 467 R N 3.772 124.145 120.500 -0.211 0.000 2.888 467 R HA 0.642 4.979 4.340 -0.004 0.000 0.266 467 R C -1.170 175.140 176.300 0.016 0.000 1.020 467 R CA -1.075 54.874 56.100 -0.252 0.000 0.963 467 R CB 2.276 32.174 30.300 -0.670 0.000 1.197 467 R HN 0.229 nan 8.270 nan 0.000 0.481 468 V N 1.739 121.596 119.914 -0.094 0.000 2.529 468 V HA 0.301 4.418 4.120 -0.004 0.000 0.292 468 V C 0.212 176.470 176.094 0.272 0.000 1.028 468 V CA 0.434 62.744 62.300 0.016 0.000 1.074 468 V CB 0.763 32.325 31.823 -0.436 0.000 0.958 468 V HN 0.893 nan 8.190 nan 0.000 0.481 469 A N 4.609 127.659 122.820 0.383 0.000 2.479 469 A HA 0.922 5.239 4.320 -0.004 0.000 0.296 469 A C -0.462 177.264 177.584 0.236 0.000 1.121 469 A CA -0.584 51.602 52.037 0.247 0.000 0.743 469 A CB 2.099 21.160 19.000 0.102 0.000 1.323 469 A HN 0.675 nan 8.150 nan 0.000 0.415 470 S N -0.699 115.063 115.700 0.103 0.000 2.548 470 S HA 0.524 4.992 4.470 -0.004 0.000 0.286 470 S C -0.822 173.770 174.600 -0.013 0.000 1.098 470 S CA -0.494 57.785 58.200 0.130 0.000 0.930 470 S CB 1.776 65.112 63.200 0.227 0.000 1.070 470 S HN 0.706 nan 8.310 nan 0.000 0.480 471 V N 3.088 122.993 119.914 -0.014 0.000 2.415 471 V HA 0.138 4.255 4.120 -0.004 0.000 0.267 471 V C 1.258 177.296 176.094 -0.093 0.000 1.042 471 V CA 0.241 62.474 62.300 -0.113 0.000 1.000 471 V CB 0.721 32.516 31.823 -0.046 0.000 1.015 471 V HN 0.966 nan 8.190 nan 0.000 0.478 472 E N 3.719 123.808 120.200 -0.185 0.000 2.140 472 E HA 0.025 4.372 4.350 -0.004 0.000 0.191 472 E C 0.470 176.958 176.600 -0.188 0.000 0.973 472 E CA 0.863 57.164 56.400 -0.165 0.000 0.829 472 E CB 0.339 29.921 29.700 -0.197 0.000 0.781 472 E HN 0.781 nan 8.360 nan 0.000 0.466 473 D N -1.317 118.914 120.400 -0.281 0.000 2.615 473 D HA 0.362 5.000 4.640 -0.004 0.000 0.267 473 D C -1.505 174.752 176.300 -0.072 0.000 1.236 473 D CA -0.291 53.613 54.000 -0.159 0.000 0.839 473 D CB 1.987 42.677 40.800 -0.183 0.000 1.380 473 D HN -0.048 nan 8.370 nan 0.000 0.433 474 V N -1.835 118.206 119.914 0.211 0.000 3.114 474 V HA 0.847 4.965 4.120 -0.004 0.000 0.308 474 V C -0.594 175.740 176.094 0.400 0.000 1.168 474 V CA -0.622 61.889 62.300 0.351 0.000 1.015 474 V CB 1.994 33.989 31.823 0.288 0.000 1.050 474 V HN 0.602 nan 8.190 nan 0.000 0.433 475 E N 0.489 120.918 120.200 0.382 0.000 2.431 475 E HA 0.394 4.741 4.350 -0.004 0.000 0.268 475 E C -0.369 176.234 176.600 0.006 0.000 0.953 475 E CA -0.725 55.752 56.400 0.129 0.000 0.810 475 E CB 2.053 31.769 29.700 0.026 0.000 1.369 475 E HN 0.810 nan 8.360 nan 0.000 0.440 476 D N 0.037 120.344 120.400 -0.155 0.000 2.144 476 D HA -0.124 4.514 4.640 -0.004 0.000 0.199 476 D C 0.807 176.744 176.300 -0.606 0.000 0.984 476 D CA 1.486 55.215 54.000 -0.452 0.000 0.834 476 D CB 0.148 40.636 40.800 -0.521 0.000 0.955 476 D HN 0.336 nan 8.370 nan 0.000 0.465 477 H N -1.028 118.104 119.070 0.103 0.000 3.078 477 H HA 0.366 4.920 4.556 -0.004 0.000 0.263 477 H C 0.077 175.576 175.328 0.285 0.000 1.177 477 H CA -0.078 56.092 56.048 0.203 0.000 1.128 477 H CB 1.287 31.058 29.762 0.015 0.000 1.623 477 H HN 0.010 nan 8.280 nan 0.000 0.592 478 R N 0.888 121.617 120.500 0.382 0.000 2.808 478 R HA 0.617 4.954 4.340 -0.004 0.000 0.272 478 R C -0.571 175.915 176.300 0.309 0.000 0.995 478 R CA -0.810 55.469 56.100 0.298 0.000 0.917 478 R CB 2.775 33.270 30.300 0.327 0.000 1.217 478 R HN 0.043 nan 8.270 nan 0.000 0.471 479 I N -2.457 118.154 120.570 0.067 0.000 2.785 479 I HA 0.575 4.742 4.170 -0.004 0.000 0.302 479 I C -1.012 174.877 176.117 -0.381 0.000 1.069 479 I CA -1.052 60.154 61.300 -0.156 0.000 1.045 479 I CB 2.401 40.068 38.000 -0.556 0.000 1.236 479 I HN 0.366 nan 8.210 nan 0.000 0.429 480 K N 4.796 124.706 120.400 -0.817 0.000 2.240 480 K HA 0.510 4.827 4.320 -0.004 0.000 0.271 480 K C -1.008 175.081 176.600 -0.852 0.000 1.018 480 K CA -0.713 54.839 56.287 -1.226 0.000 0.874 480 K CB 1.096 32.537 32.500 -1.765 0.000 1.098 480 K HN 0.530 nan 8.250 nan 0.000 0.458 481 I N 4.258 124.199 120.570 -1.049 0.000 2.396 481 I HA 0.159 4.326 4.170 -0.004 0.000 0.292 481 I C 0.142 175.746 176.117 -0.854 0.000 0.999 481 I CA -0.276 60.400 61.300 -1.040 0.000 1.310 481 I CB 1.112 38.149 38.000 -1.604 0.000 1.404 481 I HN 0.695 nan 8.210 nan 0.000 0.496 482 H N 6.601 125.296 119.070 -0.626 0.000 2.609 482 H HA 0.349 4.902 4.556 -0.004 0.000 0.344 482 H C -1.588 173.560 175.328 -0.299 0.000 1.040 482 H CA -0.618 55.194 56.048 -0.393 0.000 1.216 482 H CB 1.436 31.115 29.762 -0.138 0.000 1.529 482 H HN 0.216 nan 8.280 nan 0.000 0.519 483 F N 3.326 122.898 119.950 -0.630 0.000 2.421 483 F HA 0.097 4.621 4.527 -0.004 0.000 0.358 483 F C 0.483 176.000 175.800 -0.471 0.000 1.115 483 F CA -0.505 57.249 58.000 -0.411 0.000 1.160 483 F CB 0.328 39.115 39.000 -0.355 0.000 1.123 483 F HN 0.529 nan 8.300 nan 0.000 0.508 484 D N 1.990 122.393 120.400 0.005 0.000 2.583 484 D HA 0.305 4.942 4.640 -0.004 0.000 0.232 484 D C 1.272 177.669 176.300 0.161 0.000 1.128 484 D CA 1.817 55.895 54.000 0.129 0.000 0.859 484 D CB 0.511 41.456 40.800 0.243 0.000 1.169 484 D HN 0.814 nan 8.370 nan 0.000 0.481 485 G N 0.699 109.589 108.800 0.150 0.000 2.284 485 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.247 485 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.247 485 G C 0.087 174.943 174.900 -0.073 0.000 1.012 485 G CA -0.045 45.059 45.100 0.007 0.000 0.618 485 G HN 0.451 nan 8.290 nan 0.000 0.521 486 W N 1.286 122.595 121.300 0.015 0.000 2.213 486 W HA 0.697 5.355 4.660 -0.004 0.000 0.356 486 W C 1.144 177.741 176.519 0.129 0.000 1.273 486 W CA 0.158 57.557 57.345 0.090 0.000 1.391 486 W CB 0.680 30.225 29.460 0.140 0.000 1.187 486 W HN 0.305 nan 8.180 nan 0.000 0.649 487 S N 0.056 116.017 115.700 0.435 0.000 2.608 487 S HA 0.018 4.485 4.470 -0.004 0.000 0.261 487 S C 0.832 175.530 174.600 0.164 0.000 1.314 487 S CA -0.221 58.101 58.200 0.203 0.000 0.992 487 S CB 0.390 63.649 63.200 0.098 0.000 0.935 487 S HN 0.531 nan 8.310 nan 0.000 0.564 488 H N 1.798 120.957 119.070 0.150 0.000 2.539 488 H HA 0.140 4.693 4.556 -0.004 0.000 0.267 488 H C 1.957 177.293 175.328 0.013 0.000 0.982 488 H CA 0.717 56.832 56.048 0.111 0.000 1.146 488 H CB -0.436 29.305 29.762 -0.034 0.000 1.382 488 H HN 0.800 nan 8.280 nan 0.000 0.577 489 G N -0.009 108.766 108.800 -0.043 0.000 2.471 489 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.219 489 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.219 489 G C 0.783 175.584 174.900 -0.165 0.000 1.125 489 G CA 0.345 45.339 45.100 -0.177 0.000 0.775 489 G HN 0.351 nan 8.290 nan 0.000 0.548 490 Y N 0.876 121.258 120.300 0.137 0.000 2.457 490 Y HA 0.230 4.777 4.550 -0.004 0.000 0.263 490 Y C 0.445 176.433 175.900 0.147 0.000 1.164 490 Y CA -1.475 56.692 58.100 0.112 0.000 1.274 490 Y CB -0.107 38.390 38.460 0.062 0.000 1.097 490 Y HN 0.007 nan 8.280 nan 0.000 0.523 491 D N 1.458 121.978 120.400 0.200 0.000 2.449 491 D HA 0.166 4.803 4.640 -0.004 0.000 0.236 491 D C -0.295 176.026 176.300 0.036 0.000 1.149 491 D CA 0.773 54.780 54.000 0.012 0.000 0.878 491 D CB 0.311 41.100 40.800 -0.019 0.000 1.198 491 D HN 0.167 nan 8.370 nan 0.000 0.446 492 F N -1.527 118.271 119.950 -0.253 0.000 2.631 492 F HA 0.625 5.150 4.527 -0.004 0.000 0.308 492 F C -1.347 174.274 175.800 -0.300 0.000 1.097 492 F CA -1.617 56.265 58.000 -0.196 0.000 0.952 492 F CB 0.645 39.573 39.000 -0.119 0.000 1.307 492 F HN 0.162 nan 8.300 nan 0.000 0.450 493 W N 3.247 124.575 121.300 0.047 0.000 2.313 493 W HA 0.737 5.395 4.660 -0.004 0.000 0.328 493 W C -0.512 176.034 176.519 0.046 0.000 1.197 493 W CA -0.526 56.797 57.345 -0.037 0.000 1.235 493 W CB 1.503 30.962 29.460 -0.001 0.000 1.158 493 W HN 0.681 nan 8.180 nan 0.000 0.578 494 I N 1.947 122.644 120.570 0.211 0.000 2.842 494 I HA 0.139 4.306 4.170 -0.004 0.000 0.297 494 I C -0.993 175.184 176.117 0.101 0.000 1.380 494 I CA -0.862 60.511 61.300 0.121 0.000 1.018 494 I CB 1.533 39.552 38.000 0.032 0.000 1.311 494 I HN 0.191 nan 8.210 nan 0.000 0.439 495 D N 4.876 125.362 120.400 0.143 0.000 2.443 495 D HA 0.160 4.798 4.640 -0.004 0.000 0.239 495 D C 0.891 177.236 176.300 0.074 0.000 1.136 495 D CA 0.487 54.589 54.000 0.170 0.000 0.879 495 D CB 1.713 42.638 40.800 0.208 0.000 1.195 495 D HN 0.633 nan 8.370 nan 0.000 0.443 496 A N 2.632 125.481 122.820 0.048 0.000 2.070 496 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 496 A C 1.247 178.846 177.584 0.024 0.000 1.159 496 A CA 1.358 53.343 52.037 -0.087 0.000 0.656 496 A CB -0.128 18.878 19.000 0.009 0.000 0.800 496 A HN 0.593 nan 8.150 nan 0.000 0.453 497 D N -2.021 118.437 120.400 0.096 0.000 2.368 497 D HA -0.007 4.631 4.640 -0.004 0.000 0.218 497 D C 0.451 176.792 176.300 0.068 0.000 1.112 497 D CA -0.454 53.602 54.000 0.094 0.000 0.834 497 D CB -0.862 39.995 40.800 0.095 0.000 0.953 497 D HN 0.454 nan 8.370 nan 0.000 0.505 498 H N 1.654 120.715 119.070 -0.015 0.000 2.928 498 H HA 0.052 4.606 4.556 -0.004 0.000 0.338 498 H C -1.626 173.655 175.328 -0.078 0.000 1.047 498 H CA -0.745 55.282 56.048 -0.034 0.000 1.435 498 H CB 1.633 31.373 29.762 -0.037 0.000 1.428 498 H HN -0.132 nan 8.280 nan 0.000 0.590 499 P HA -0.062 nan 4.420 nan 0.000 0.228 499 P C 0.180 177.440 177.300 -0.066 0.000 1.151 499 P CA 0.988 64.032 63.100 -0.093 0.000 0.770 499 P CB 0.357 31.988 31.700 -0.114 0.000 0.786 500 D N -0.531 119.998 120.400 0.214 0.000 2.388 500 D HA 0.147 4.785 4.640 -0.004 0.000 0.221 500 D C 0.680 176.805 176.300 -0.293 0.000 1.133 500 D CA 0.091 54.084 54.000 -0.011 0.000 0.831 500 D CB -0.012 40.867 40.800 0.131 0.000 0.962 500 D HN 0.313 nan 8.370 nan 0.000 0.502 501 I N -2.432 117.836 120.570 -0.504 0.000 2.569 501 I HA 0.511 4.678 4.170 -0.004 0.000 0.296 501 I C -0.564 175.113 176.117 -0.732 0.000 1.028 501 I CA -0.685 60.383 61.300 -0.388 0.000 1.082 501 I CB 2.313 40.232 38.000 -0.135 0.000 1.264 501 I HN -0.231 nan 8.210 nan 0.000 0.429 502 H N 3.091 122.048 119.070 -0.188 0.000 2.985 502 H HA 0.524 5.078 4.556 -0.004 0.000 0.360 502 H C -2.822 172.113 175.328 -0.655 0.000 1.221 502 H CA -1.608 54.090 56.048 -0.584 0.000 1.121 502 H CB 2.290 31.467 29.762 -0.975 0.000 1.854 502 H HN 0.445 nan 8.280 nan 0.000 0.551 503 P HA 0.169 nan 4.420 nan 0.000 0.276 503 P C -0.335 176.801 177.300 -0.274 0.000 1.244 503 P CA -0.416 62.259 63.100 -0.709 0.000 0.801 503 P CB 0.726 31.962 31.700 -0.774 0.000 1.006 504 A N 1.163 123.751 122.820 -0.387 0.000 2.565 504 A HA 0.372 4.689 4.320 -0.004 0.000 0.237 504 A C 1.484 178.875 177.584 -0.321 0.000 1.053 504 A CA 1.061 52.670 52.037 -0.714 0.000 0.755 504 A CB -1.610 16.381 19.000 -1.681 0.000 0.980 504 A HN 0.899 nan 8.150 nan 0.000 0.506 505 G N 0.901 109.705 108.800 0.006 0.000 2.213 505 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.226 505 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.226 505 G C 0.864 175.852 174.900 0.146 0.000 0.992 505 G CA 0.891 46.072 45.100 0.135 0.000 0.632 505 G HN 1.194 nan 8.290 nan 0.000 0.511 506 W N 0.909 122.181 121.300 -0.048 0.000 2.333 506 W HA -0.111 4.547 4.660 -0.004 0.000 0.316 506 W C 2.663 179.140 176.519 -0.068 0.000 1.215 506 W CA 2.860 60.138 57.345 -0.113 0.000 1.278 506 W CB -0.733 28.615 29.460 -0.187 0.000 1.154 506 W HN 0.374 nan 8.180 nan 0.000 0.486 507 C N 0.110 119.542 119.300 0.220 0.000 2.413 507 C HA -0.245 4.213 4.460 -0.004 0.000 0.277 507 C C 3.201 178.198 174.990 0.011 0.000 1.228 507 C CA 2.158 61.230 59.018 0.089 0.000 1.731 507 C CB -1.630 26.236 27.740 0.210 0.000 2.042 507 C HN 0.562 nan 8.230 nan 0.000 0.468 508 S N 0.831 116.584 115.700 0.090 0.000 2.382 508 S HA -0.176 4.291 4.470 -0.004 0.000 0.228 508 S C 1.624 176.210 174.600 -0.022 0.000 1.027 508 S CA 1.458 59.695 58.200 0.061 0.000 0.991 508 S CB -0.495 62.783 63.200 0.130 0.000 0.823 508 S HN 0.698 nan 8.310 nan 0.000 0.469 509 K N 0.953 121.307 120.400 -0.076 0.000 2.228 509 K HA 0.015 4.332 4.320 -0.004 0.000 0.202 509 K C 2.116 178.581 176.600 -0.225 0.000 1.051 509 K CA 1.452 57.659 56.287 -0.133 0.000 0.960 509 K CB -0.232 32.181 32.500 -0.146 0.000 0.743 509 K HN 0.747 nan 8.250 nan 0.000 0.458 510 T N -3.489 110.855 114.554 -0.349 0.000 3.040 510 T HA 0.199 4.547 4.350 -0.004 0.000 0.250 510 T C 1.211 175.790 174.700 -0.201 0.000 1.058 510 T CA 0.282 62.142 62.100 -0.400 0.000 0.988 510 T CB 0.693 69.064 68.868 -0.828 0.000 0.993 510 T HN 0.248 nan 8.240 nan 0.000 0.519 511 G N 1.333 110.057 108.800 -0.126 0.000 2.142 511 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.225 511 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.225 511 G C -0.230 174.655 174.900 -0.024 0.000 1.015 511 G CA -0.009 45.058 45.100 -0.056 0.000 0.716 511 G HN 0.831 nan 8.290 nan 0.000 0.508 512 H N 0.668 119.672 119.070 -0.110 0.000 2.457 512 H HA 0.527 5.081 4.556 -0.004 0.000 0.335 512 H C -2.432 172.874 175.328 -0.038 0.000 1.115 512 H CA -1.676 54.332 56.048 -0.066 0.000 1.219 512 H CB 1.992 31.717 29.762 -0.061 0.000 1.471 512 H HN 0.078 nan 8.280 nan 0.000 0.491 513 P HA 0.023 nan 4.420 nan 0.000 0.271 513 P C -0.865 176.526 177.300 0.152 0.000 1.216 513 P CA -0.339 62.794 63.100 0.055 0.000 0.776 513 P CB 0.653 32.316 31.700 -0.061 0.000 0.881 514 L N 3.271 124.509 121.223 0.024 0.000 2.333 514 L HA 0.324 4.661 4.340 -0.004 0.000 0.280 514 L C -0.582 176.153 176.870 -0.225 0.000 1.004 514 L CA -0.430 54.372 54.840 -0.064 0.000 0.820 514 L CB 1.287 43.313 42.059 -0.056 0.000 1.247 514 L HN 0.200 nan 8.230 nan 0.000 0.416 515 Q N 6.725 126.372 119.800 -0.256 0.000 2.295 515 Q HA 0.370 4.708 4.340 -0.004 0.000 0.259 515 Q C -2.295 173.399 176.000 -0.511 0.000 0.976 515 Q CA -1.732 53.884 55.803 -0.313 0.000 0.923 515 Q CB 0.830 29.418 28.738 -0.250 0.000 1.185 515 Q HN 0.483 nan 8.270 nan 0.000 0.410 516 P HA 0.270 nan 4.420 nan 0.000 0.276 516 P C -2.483 174.482 177.300 -0.558 0.000 1.261 516 P CA -1.623 60.883 63.100 -0.989 0.000 0.800 516 P CB -0.230 30.899 31.700 -0.952 0.000 1.066 517 P HA 0.038 nan 4.420 nan 0.000 0.266 517 P C -0.146 177.029 177.300 -0.207 0.000 1.193 517 P CA 0.031 62.999 63.100 -0.219 0.000 0.770 517 P CB 0.098 31.732 31.700 -0.109 0.000 0.836 518 L N 2.888 123.944 121.223 -0.277 0.000 2.410 518 L HA 0.412 4.749 4.340 -0.004 0.000 0.273 518 L C 0.730 177.415 176.870 -0.308 0.000 1.152 518 L CA 0.579 55.137 54.840 -0.470 0.000 0.855 518 L CB -0.280 41.075 42.059 -1.175 0.000 1.129 518 L HN 0.451 nan 8.230 nan 0.000 0.463 519 G N 2.035 110.693 108.800 -0.236 0.000 2.502 519 G HA2 0.521 4.478 3.960 -0.004 0.000 0.305 519 G HA3 0.521 4.478 3.960 -0.004 0.000 0.305 519 G C 0.497 175.308 174.900 -0.148 0.000 1.190 519 G CA -0.063 44.951 45.100 -0.144 0.000 0.933 519 G HN 1.380 nan 8.290 nan 0.000 0.503 520 G N -1.481 107.265 108.800 -0.090 0.000 2.428 520 G HA2 0.238 4.195 3.960 -0.004 0.000 0.199 520 G HA3 0.238 4.195 3.960 -0.004 0.000 0.199 520 G C 1.290 176.160 174.900 -0.051 0.000 1.005 520 G CA 0.757 45.811 45.100 -0.077 0.000 0.671 520 G HN 2.436 nan 8.290 nan 0.000 0.485 521 G N 0.357 109.129 108.800 -0.046 0.000 2.395 521 G HA2 0.295 4.252 3.960 -0.004 0.000 0.292 521 G HA3 0.295 4.252 3.960 -0.004 0.000 0.292 521 G C 2.170 177.065 174.900 -0.009 0.000 0.953 521 G CA 1.419 46.510 45.100 -0.015 0.000 1.207 521 G HN 2.510 nan 8.290 nan 0.000 0.503 522 G N -1.174 107.616 108.800 -0.017 0.000 2.284 522 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.247 522 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.247 522 G C 1.774 176.668 174.900 -0.010 0.000 1.012 522 G CA 1.498 46.596 45.100 -0.004 0.000 0.618 522 G HN 2.313 nan 8.290 nan 0.000 0.521 523 S N 0.156 115.845 115.700 -0.019 0.000 2.527 523 S HA 0.687 5.154 4.470 -0.004 0.000 0.222 523 S C 1.154 175.737 174.600 -0.027 0.000 0.985 523 S CA 1.333 59.522 58.200 -0.018 0.000 0.921 523 S CB 0.262 63.452 63.200 -0.017 0.000 0.772 523 S HN 1.939 nan 8.310 nan 0.000 0.529 524 A N 1.941 124.734 122.820 -0.045 0.000 2.311 524 A HA 0.786 5.103 4.320 -0.004 0.000 0.334 524 A C -2.916 174.635 177.584 -0.056 0.000 1.139 524 A CA -2.290 49.710 52.037 -0.061 0.000 0.830 524 A CB 0.240 19.180 19.000 -0.099 0.000 1.234 524 A HN 0.236 nan 8.150 nan 0.000 0.483 525 P HA 0.175 nan 4.420 nan 0.000 0.265 525 P C 0.235 177.530 177.300 -0.008 0.000 1.193 525 P CA 0.965 64.061 63.100 -0.006 0.000 0.765 525 P CB 0.698 32.404 31.700 0.009 0.000 0.823 526 S N -0.756 114.991 115.700 0.078 0.000 3.382 526 S HA -0.149 4.319 4.470 -0.004 0.000 0.293 526 S C 0.686 175.350 174.600 0.107 0.000 1.262 526 S CA 1.640 59.963 58.200 0.205 0.000 0.969 526 S CB -2.332 61.128 63.200 0.434 0.000 1.136 526 S HN 0.849 nan 8.310 nan 0.000 0.635 527 T N -2.653 111.892 114.554 -0.016 0.000 2.876 527 T HA 0.766 5.114 4.350 -0.004 0.000 0.277 527 T C 1.232 175.948 174.700 0.026 0.000 0.997 527 T CA 0.320 62.386 62.100 -0.057 0.000 0.966 527 T CB 1.900 70.689 68.868 -0.133 0.000 1.312 527 T HN 1.246 nan 8.240 nan 0.000 0.598 528 G N -1.226 107.592 108.800 0.030 0.000 2.705 528 G HA2 0.190 4.147 3.960 -0.004 0.000 0.193 528 G HA3 0.190 4.147 3.960 -0.004 0.000 0.193 528 G C 0.393 175.349 174.900 0.094 0.000 1.015 528 G CA 0.127 45.263 45.100 0.061 0.000 0.743 528 G HN 1.196 nan 8.290 nan 0.000 0.476 529 G N 0.000 108.866 108.800 0.110 0.000 5.446 529 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 529 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 529 G CA 0.000 45.173 45.100 0.122 0.000 0.502 529 G HN 0.000 nan 8.290 nan 0.000 0.925