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 2e2b_1_A DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLX DATA SEQUENCE XXXMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VNAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLXXXXTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQESSI 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.502 176.300 0.336 0.000 1.140 225 M CA 0.000 55.413 55.300 0.188 0.000 0.988 225 M CB 0.000 32.630 32.600 0.050 0.000 1.302 226 D N 5.192 125.738 120.400 0.244 0.000 2.363 226 D HA 0.178 4.819 4.640 0.001 0.000 0.263 226 D C -1.595 174.743 176.300 0.064 0.000 1.258 226 D CA -1.130 52.950 54.000 0.134 0.000 0.907 226 D CB 1.105 41.954 40.800 0.082 0.000 1.107 226 D HN 0.208 nan 8.370 nan 0.000 0.495 227 P HA -0.134 nan 4.420 nan 0.000 0.221 227 P C 0.972 178.058 177.300 -0.357 0.000 1.145 227 P CA 0.913 63.572 63.100 -0.736 0.000 0.795 227 P CB 0.208 31.595 31.700 -0.522 0.000 0.775 228 S N -2.470 113.140 115.700 -0.150 0.000 2.503 228 S HA 0.065 4.535 4.470 0.001 0.000 0.217 228 S C 1.183 175.777 174.600 -0.010 0.000 0.999 228 S CA -0.182 57.975 58.200 -0.072 0.000 0.914 228 S CB -0.945 62.227 63.200 -0.048 0.000 0.782 228 S HN 0.068 nan 8.310 nan 0.000 0.520 229 S N 3.354 119.074 115.700 0.033 0.000 2.558 229 S HA 0.177 4.648 4.470 0.001 0.000 0.288 229 S C -1.370 173.283 174.600 0.088 0.000 1.318 229 S CA -1.015 57.228 58.200 0.072 0.000 1.056 229 S CB 0.643 63.909 63.200 0.111 0.000 0.853 229 S HN 0.208 nan 8.310 nan 0.000 0.505 230 P HA -0.009 nan 4.420 nan 0.000 0.225 230 P C -0.044 177.300 177.300 0.073 0.000 1.148 230 P CA 1.091 64.226 63.100 0.059 0.000 0.779 230 P CB -0.224 31.499 31.700 0.039 0.000 0.780 231 N N -1.987 116.762 118.700 0.082 0.000 2.251 231 N HA 0.023 4.764 4.740 0.001 0.000 0.217 231 N C -0.186 175.372 175.510 0.080 0.000 1.124 231 N CA -0.487 52.602 53.050 0.065 0.000 0.843 231 N CB -0.351 38.160 38.487 0.039 0.000 1.024 231 N HN 0.058 nan 8.380 nan 0.000 0.501 232 Y N 2.209 122.515 120.300 0.011 0.000 2.721 232 Y HA -0.046 4.505 4.550 0.001 0.000 0.329 232 Y C -0.124 175.785 175.900 0.016 0.000 1.211 232 Y CA 0.183 58.288 58.100 0.008 0.000 1.512 232 Y CB 0.227 38.687 38.460 0.000 0.000 1.249 232 Y HN 0.054 nan 8.280 nan 0.000 0.549 233 D N 6.207 126.185 120.400 -0.703 0.000 2.473 233 D HA 0.112 4.752 4.640 0.001 0.000 0.253 233 D C 0.369 176.195 176.300 -0.791 0.000 1.233 233 D CA -0.575 53.124 54.000 -0.500 0.000 0.908 233 D CB 1.089 41.778 40.800 -0.185 0.000 1.170 233 D HN 0.775 nan 8.370 nan 0.000 0.558 234 K N 2.003 121.966 120.400 -0.728 0.000 2.281 234 K HA -0.117 4.204 4.320 0.001 0.000 0.203 234 K C 1.062 177.414 176.600 -0.412 0.000 1.046 234 K CA 0.829 56.791 56.287 -0.542 0.000 0.938 234 K CB -0.093 32.207 32.500 -0.334 0.000 0.737 234 K HN 0.367 nan 8.250 nan 0.000 0.458 235 W N 2.245 123.440 121.300 -0.175 0.000 2.584 235 W HA 0.087 4.748 4.660 0.001 0.000 0.264 235 W C 0.420 176.863 176.519 -0.127 0.000 1.264 235 W CA -0.431 56.840 57.345 -0.123 0.000 1.306 235 W CB 0.196 29.586 29.460 -0.116 0.000 1.110 235 W HN -0.070 nan 8.180 nan 0.000 0.606 236 E N 1.631 121.845 120.200 0.023 0.000 2.384 236 E HA 0.112 4.463 4.350 0.001 0.000 0.266 236 E C 0.186 176.791 176.600 0.007 0.000 1.012 236 E CA 0.436 56.830 56.400 -0.010 0.000 0.901 236 E CB 0.474 30.133 29.700 -0.069 0.000 0.967 236 E HN 0.222 nan 8.360 nan 0.000 0.435 237 M N -0.229 119.384 119.600 0.023 0.000 2.667 237 M HA 0.482 4.963 4.480 0.001 0.000 0.286 237 M C -0.401 175.932 176.300 0.054 0.000 1.270 237 M CA -1.155 54.178 55.300 0.055 0.000 0.826 237 M CB 1.800 34.426 32.600 0.042 0.000 1.743 237 M HN -0.041 nan 8.290 nan 0.000 0.460 238 E N 1.583 121.841 120.200 0.097 0.000 2.166 238 E HA 0.152 4.502 4.350 0.001 0.000 0.279 238 E C 0.882 177.531 176.600 0.080 0.000 1.095 238 E CA 0.270 56.720 56.400 0.083 0.000 0.888 238 E CB 0.610 30.377 29.700 0.111 0.000 1.041 238 E HN 0.723 nan 8.360 nan 0.000 0.414 239 R N 2.749 123.265 120.500 0.027 0.000 2.133 239 R HA -0.190 4.151 4.340 0.001 0.000 0.247 239 R C 1.037 177.387 176.300 0.084 0.000 1.151 239 R CA 2.098 58.210 56.100 0.019 0.000 0.971 239 R CB -0.129 30.098 30.300 -0.122 0.000 0.866 239 R HN 0.527 nan 8.270 nan 0.000 0.447 240 T N 0.797 115.391 114.554 0.068 0.000 2.929 240 T HA -0.083 4.268 4.350 0.001 0.000 0.271 240 T C 0.687 175.457 174.700 0.117 0.000 1.085 240 T CA 1.405 63.552 62.100 0.077 0.000 1.125 240 T CB -0.188 68.714 68.868 0.058 0.000 0.874 240 T HN 0.352 nan 8.240 nan 0.000 0.494 241 D N 0.581 121.079 120.400 0.163 0.000 2.371 241 D HA 0.113 4.753 4.640 0.001 0.000 0.221 241 D C 0.405 176.881 176.300 0.294 0.000 0.986 241 D CA 0.439 54.595 54.000 0.259 0.000 0.899 241 D CB -0.042 40.999 40.800 0.402 0.000 0.902 241 D HN 0.432 nan 8.370 nan 0.000 0.530 242 I N 0.191 120.876 120.570 0.192 0.000 2.412 242 I HA 0.171 4.341 4.170 0.001 0.000 0.296 242 I C -0.049 176.130 176.117 0.104 0.000 0.987 242 I CA -0.387 61.001 61.300 0.147 0.000 1.180 242 I CB 2.009 40.069 38.000 0.100 0.000 1.340 242 I HN -0.380 nan 8.210 nan 0.000 0.455 243 T N 6.769 121.366 114.554 0.071 0.000 3.149 243 T HA 0.359 4.710 4.350 0.001 0.000 0.373 243 T C 0.251 174.941 174.700 -0.017 0.000 1.364 243 T CA -0.631 61.488 62.100 0.032 0.000 1.110 243 T CB 0.034 68.920 68.868 0.030 0.000 1.127 243 T HN 0.294 nan 8.240 nan 0.000 0.576 244 M N 3.186 122.764 119.600 -0.036 0.000 2.249 244 M HA 0.248 4.728 4.480 0.001 0.000 0.340 244 M C 0.659 176.914 176.300 -0.075 0.000 1.166 244 M CA 0.718 55.961 55.300 -0.095 0.000 1.115 244 M CB 0.045 32.545 32.600 -0.167 0.000 1.606 244 M HN 0.485 nan 8.290 nan 0.000 0.448 245 K N 1.067 121.414 120.400 -0.088 0.000 2.041 245 K HA 0.362 4.683 4.320 0.001 0.000 0.277 245 K C -0.354 176.252 176.600 0.010 0.000 0.965 245 K CA -0.764 55.462 56.287 -0.101 0.000 1.138 245 K CB 0.214 32.552 32.500 -0.270 0.000 3.194 245 K HN 0.727 nan 8.250 nan 0.000 1.085 246 H N 1.057 120.187 119.070 0.099 0.000 2.679 246 H HA 0.230 4.787 4.556 0.001 0.000 0.369 246 H C -0.546 174.825 175.328 0.071 0.000 1.178 246 H CA -0.409 55.701 56.048 0.102 0.000 1.419 246 H CB 0.266 30.051 29.762 0.039 0.000 1.458 246 H HN 0.096 nan 8.280 nan 0.000 0.605 247 K N 0.757 121.233 120.400 0.127 0.000 2.380 247 K HA 0.079 4.400 4.320 0.001 0.000 0.267 247 K C -0.345 176.312 176.600 0.095 0.000 0.990 247 K CA -0.567 55.573 56.287 -0.245 0.000 0.946 247 K CB 0.547 32.833 32.500 -0.357 0.000 0.937 247 K HN 0.317 nan 8.250 nan 0.000 0.491 248 L N 1.302 122.545 121.223 0.033 0.000 2.380 248 L HA 0.140 4.480 4.340 0.001 0.000 0.273 248 L C 0.900 177.914 176.870 0.240 0.000 1.138 248 L CA 1.115 56.071 54.840 0.193 0.000 0.832 248 L CB 0.497 42.620 42.059 0.108 0.000 1.124 248 L HN 0.906 nan 8.230 nan 0.000 0.454 249 G N 3.380 112.333 108.800 0.255 0.000 2.393 249 G HA2 -0.070 3.890 3.960 0.001 0.000 0.299 249 G HA3 -0.070 3.890 3.960 0.001 0.000 0.299 249 G C 0.991 175.879 174.900 -0.021 0.000 0.990 249 G CA 0.824 46.007 45.100 0.138 0.000 1.118 249 G HN 1.717 nan 8.290 nan 0.000 0.513 250 G N -0.921 107.865 108.800 -0.024 0.000 2.225 250 G HA2 0.162 4.122 3.960 0.001 0.000 0.272 250 G HA3 0.162 4.122 3.960 0.001 0.000 0.272 250 G C 2.032 176.888 174.900 -0.073 0.000 0.996 250 G CA 1.092 46.157 45.100 -0.057 0.000 0.710 250 G HN 2.758 nan 8.290 nan 0.000 0.522 251 G N -1.118 107.635 108.800 -0.079 0.000 2.141 251 G HA2 -0.199 3.762 3.960 0.001 0.000 0.231 251 G HA3 -0.199 3.762 3.960 0.001 0.000 0.231 251 G C 1.059 175.880 174.900 -0.133 0.000 0.984 251 G CA 1.201 46.239 45.100 -0.104 0.000 0.660 251 G HN 1.729 nan 8.290 nan 0.000 0.525 252 Q N -1.006 118.658 119.800 -0.226 0.000 2.230 252 Q HA 0.048 4.388 4.340 0.001 0.000 0.202 252 Q C 1.791 177.556 176.000 -0.391 0.000 0.963 252 Q CA 1.404 56.999 55.803 -0.346 0.000 0.866 252 Q CB -0.257 28.175 28.738 -0.510 0.000 0.931 252 Q HN 0.633 nan 8.270 nan 0.000 0.452 253 Y N 0.907 121.122 120.300 -0.142 0.000 2.461 253 Y HA 0.332 4.882 4.550 0.001 0.000 0.277 253 Y C 1.405 177.233 175.900 -0.121 0.000 1.182 253 Y CA 0.026 58.019 58.100 -0.178 0.000 1.276 253 Y CB 0.538 38.810 38.460 -0.313 0.000 1.087 253 Y HN 0.366 nan 8.280 nan 0.000 0.519 254 G N 0.609 109.406 108.800 -0.004 0.000 2.512 254 G HA2 -0.265 3.696 3.960 0.001 0.000 0.240 254 G HA3 -0.265 3.696 3.960 0.001 0.000 0.240 254 G C -0.193 174.681 174.900 -0.043 0.000 1.246 254 G CA -0.487 44.605 45.100 -0.014 0.000 0.919 254 G HN 0.167 nan 8.290 nan 0.000 0.577 255 E N 0.844 121.055 120.200 0.018 0.000 2.614 255 E HA 0.349 4.700 4.350 0.001 0.000 0.321 255 E C 0.099 176.773 176.600 0.122 0.000 1.354 255 E CA 0.359 56.809 56.400 0.083 0.000 1.469 255 E CB -0.207 29.599 29.700 0.178 0.000 1.197 255 E HN 0.542 nan 8.360 nan 0.000 0.497 256 V N 2.086 121.951 119.914 -0.083 0.000 2.588 256 V HA 0.346 4.466 4.120 0.001 0.000 0.304 256 V C -0.771 175.217 176.094 -0.176 0.000 1.042 256 V CA -0.895 61.401 62.300 -0.007 0.000 0.877 256 V CB 1.096 32.886 31.823 -0.055 0.000 0.996 256 V HN 0.188 nan 8.190 nan 0.000 0.425 257 Y N 0.964 121.227 120.300 -0.061 0.000 2.524 257 Y HA 0.514 5.065 4.550 0.001 0.000 0.344 257 Y C 0.340 176.172 175.900 -0.113 0.000 1.012 257 Y CA -1.267 56.791 58.100 -0.069 0.000 1.068 257 Y CB 1.341 39.736 38.460 -0.110 0.000 1.249 257 Y HN 0.672 nan 8.280 nan 0.000 0.468 258 E N 0.658 120.834 120.200 -0.041 0.000 2.366 258 E HA 0.541 4.891 4.350 0.001 0.000 0.266 258 E C -0.397 176.083 176.600 -0.200 0.000 1.051 258 E CA -0.106 56.166 56.400 -0.213 0.000 0.884 258 E CB 0.698 30.071 29.700 -0.545 0.000 1.006 258 E HN 0.898 nan 8.360 nan 0.000 0.417 259 G N 1.143 109.833 108.800 -0.183 0.000 2.684 259 G HA2 0.488 4.449 3.960 0.001 0.000 0.290 259 G HA3 0.488 4.449 3.960 0.001 0.000 0.290 259 G C -1.591 173.260 174.900 -0.083 0.000 1.425 259 G CA -0.570 44.456 45.100 -0.122 0.000 0.822 259 G HN 0.433 nan 8.290 nan 0.000 0.482 260 V N 0.387 120.294 119.914 -0.012 0.000 2.483 260 V HA 0.372 4.492 4.120 0.001 0.000 0.297 260 V C -1.026 175.186 176.094 0.197 0.000 1.027 260 V CA -0.800 61.537 62.300 0.062 0.000 0.855 260 V CB 1.915 33.756 31.823 0.030 0.000 0.995 260 V HN 0.725 nan 8.190 nan 0.000 0.424 261 W N 5.678 126.999 121.300 0.035 0.000 2.510 261 W HA 0.331 4.991 4.660 0.000 0.000 0.388 261 W C 1.228 177.821 176.519 0.124 0.000 1.092 261 W CA -1.183 56.218 57.345 0.093 0.000 1.562 261 W CB -0.094 29.431 29.460 0.108 0.000 1.603 261 W HN 0.729 nan 8.180 nan 0.000 0.396 262 K N 3.041 123.628 120.400 0.312 0.000 2.044 262 K HA -0.321 3.999 4.320 0.001 0.000 0.224 262 K C 1.766 178.352 176.600 -0.024 0.000 1.056 262 K CA 2.616 58.974 56.287 0.119 0.000 0.962 262 K CB -0.126 32.439 32.500 0.108 0.000 0.730 262 K HN 0.306 nan 8.250 nan 0.000 0.453 263 K N -0.489 119.839 120.400 -0.120 0.000 2.444 263 K HA -0.192 4.129 4.320 0.001 0.000 0.200 263 K C 0.934 177.070 176.600 -0.772 0.000 1.045 263 K CA 1.462 57.488 56.287 -0.435 0.000 0.934 263 K CB -0.102 32.092 32.500 -0.511 0.000 0.756 263 K HN 0.367 nan 8.250 nan 0.000 0.477 264 Y N -1.297 118.794 120.300 -0.349 0.000 2.610 264 Y HA 0.158 4.708 4.550 0.001 0.000 0.254 264 Y C 0.315 176.146 175.900 -0.114 0.000 1.110 264 Y CA -0.557 57.382 58.100 -0.270 0.000 1.238 264 Y CB 0.801 39.017 38.460 -0.406 0.000 1.322 264 Y HN -0.163 nan 8.280 nan 0.000 0.547 265 S N 1.103 116.829 115.700 0.044 0.000 3.581 265 S HA -0.221 4.249 4.470 0.001 0.000 0.354 265 S C -0.316 174.332 174.600 0.080 0.000 1.059 265 S CA 0.547 58.775 58.200 0.046 0.000 1.060 265 S CB -1.482 61.723 63.200 0.009 0.000 0.908 265 S HN 0.366 nan 8.310 nan 0.000 0.475 266 L N 1.827 123.139 121.223 0.148 0.000 2.307 266 L HA 0.545 4.885 4.340 0.001 0.000 0.284 266 L C 0.333 177.278 176.870 0.125 0.000 1.023 266 L CA 0.169 55.100 54.840 0.153 0.000 0.810 266 L CB 1.432 43.627 42.059 0.226 0.000 1.231 266 L HN 0.132 nan 8.230 nan 0.000 0.423 267 T N 4.960 119.535 114.554 0.035 0.000 2.851 267 T HA 0.541 4.891 4.350 0.001 0.000 0.298 267 T C -0.206 174.495 174.700 0.001 0.000 0.977 267 T CA -0.069 61.978 62.100 -0.089 0.000 1.126 267 T CB 0.708 69.397 68.868 -0.298 0.000 0.916 267 T HN 0.613 nan 8.240 nan 0.000 0.529 268 V N -0.353 119.548 119.914 -0.022 0.000 3.159 268 V HA 0.995 5.115 4.120 0.001 0.000 0.308 268 V C -0.711 175.417 176.094 0.056 0.000 1.190 268 V CA -1.662 60.678 62.300 0.068 0.000 1.037 268 V CB 1.718 33.553 31.823 0.020 0.000 1.060 268 V HN 0.992 nan 8.190 nan 0.000 0.437 269 A N 1.544 124.423 122.820 0.098 0.000 2.292 269 A HA 0.856 5.177 4.320 0.001 0.000 0.319 269 A C -0.630 176.933 177.584 -0.035 0.000 1.206 269 A CA -0.636 51.438 52.037 0.061 0.000 0.835 269 A CB 1.289 20.314 19.000 0.042 0.000 1.164 269 A HN 1.495 nan 8.150 nan 0.000 0.505 270 V N 3.362 123.243 119.914 -0.054 0.000 2.376 270 V HA 0.319 4.440 4.120 0.001 0.000 0.287 270 V C 0.092 176.159 176.094 -0.045 0.000 1.015 270 V CA -0.664 61.559 62.300 -0.128 0.000 0.834 270 V CB 1.340 32.970 31.823 -0.322 0.000 1.001 270 V HN 0.934 nan 8.190 nan 0.000 0.428 271 K N 2.917 123.325 120.400 0.012 0.000 2.258 271 K HA 0.577 4.897 4.320 0.001 0.000 0.284 271 K C -0.160 176.595 176.600 0.259 0.000 1.051 271 K CA -0.049 56.323 56.287 0.141 0.000 0.923 271 K CB 1.368 33.951 32.500 0.138 0.000 1.046 271 K HN 0.754 nan 8.250 nan 0.000 0.474 272 T N 2.895 117.602 114.554 0.256 0.000 2.910 272 T HA 0.518 4.868 4.350 0.001 0.000 0.287 272 T C -1.248 173.508 174.700 0.093 0.000 1.050 272 T CA -0.827 61.406 62.100 0.223 0.000 1.011 272 T CB 0.963 69.897 68.868 0.110 0.000 1.195 272 T HN 0.448 nan 8.240 nan 0.000 0.540 279 E N 0.537 120.743 120.200 0.009 0.000 2.485 279 E HA 0.104 4.454 4.350 0.001 0.000 0.194 279 E C 1.631 178.295 176.600 0.108 0.000 1.098 279 E CA 0.323 56.754 56.400 0.052 0.000 0.878 279 E CB 0.482 30.209 29.700 0.046 0.000 0.939 279 E HN 0.317 nan 8.360 nan 0.000 0.503 280 V N 0.572 120.532 119.914 0.077 0.000 2.626 280 V HA -0.216 3.905 4.120 0.001 0.000 0.252 280 V C 2.338 178.580 176.094 0.246 0.000 1.067 280 V CA 1.617 64.017 62.300 0.167 0.000 1.081 280 V CB -0.209 31.678 31.823 0.107 0.000 0.686 280 V HN 0.180 nan 8.190 nan 0.000 0.468 281 E N 0.832 121.123 120.200 0.151 0.000 2.028 281 E HA -0.213 4.138 4.350 0.001 0.000 0.190 281 E C 2.137 178.807 176.600 0.117 0.000 0.984 281 E CA 1.468 57.939 56.400 0.118 0.000 0.800 281 E CB -0.235 29.507 29.700 0.071 0.000 0.758 281 E HN 0.507 nan 8.360 nan 0.000 0.448 282 E N -0.414 119.853 120.200 0.111 0.000 2.077 282 E HA -0.164 4.186 4.350 0.001 0.000 0.193 282 E C 1.785 178.454 176.600 0.114 0.000 0.989 282 E CA 1.136 57.587 56.400 0.084 0.000 0.800 282 E CB -0.566 29.174 29.700 0.067 0.000 0.746 282 E HN 0.356 nan 8.360 nan 0.000 0.452 283 F N 0.547 120.515 119.950 0.031 0.000 2.046 283 F HA -0.184 4.344 4.527 0.001 0.000 0.297 283 F C 1.946 177.749 175.800 0.005 0.000 1.123 283 F CA 1.779 59.804 58.000 0.041 0.000 1.199 283 F CB -0.351 38.722 39.000 0.122 0.000 0.972 283 F HN 0.032 nan 8.300 nan 0.000 0.474 284 L N 0.094 121.456 121.223 0.231 0.000 2.079 284 L HA -0.255 4.086 4.340 0.001 0.000 0.210 284 L C 2.416 179.252 176.870 -0.056 0.000 1.081 284 L CA 1.702 56.566 54.840 0.041 0.000 0.752 284 L CB -0.810 41.280 42.059 0.051 0.000 0.896 284 L HN 0.137 nan 8.230 nan 0.000 0.433 285 K N 0.848 121.234 120.400 -0.023 0.000 2.103 285 K HA -0.245 4.075 4.320 0.001 0.000 0.207 285 K C 1.939 178.474 176.600 -0.108 0.000 1.048 285 K CA 1.709 57.969 56.287 -0.046 0.000 0.930 285 K CB -0.172 32.318 32.500 -0.017 0.000 0.716 285 K HN 0.341 nan 8.250 nan 0.000 0.444 286 E N -0.643 119.461 120.200 -0.160 0.000 2.072 286 E HA -0.150 4.200 4.350 0.001 0.000 0.191 286 E C 1.786 178.207 176.600 -0.298 0.000 0.985 286 E CA 1.017 57.275 56.400 -0.236 0.000 0.801 286 E CB -0.232 29.295 29.700 -0.288 0.000 0.750 286 E HN 0.386 nan 8.360 nan 0.000 0.452 287 A N 1.359 123.973 122.820 -0.344 0.000 1.883 287 A HA -0.150 4.171 4.320 0.001 0.000 0.217 287 A C 2.419 179.820 177.584 -0.306 0.000 1.186 287 A CA 1.992 53.815 52.037 -0.355 0.000 0.624 287 A CB -0.874 17.931 19.000 -0.325 0.000 0.822 287 A HN 0.425 nan 8.150 nan 0.000 0.444 288 A N -0.730 121.962 122.820 -0.213 0.000 1.902 288 A HA 0.001 4.322 4.320 0.001 0.000 0.217 288 A C 2.238 179.728 177.584 -0.157 0.000 1.181 288 A CA 1.781 53.725 52.037 -0.156 0.000 0.623 288 A CB -0.911 18.041 19.000 -0.081 0.000 0.818 288 A HN 0.394 nan 8.150 nan 0.000 0.443 289 V N -0.113 119.701 119.914 -0.166 0.000 2.343 289 V HA -0.302 3.819 4.120 0.001 0.000 0.247 289 V C 2.599 178.513 176.094 -0.300 0.000 1.051 289 V CA 2.247 64.434 62.300 -0.189 0.000 1.036 289 V CB -0.649 31.039 31.823 -0.225 0.000 0.654 289 V HN 0.592 nan 8.190 nan 0.000 0.451 290 M N -0.799 118.596 119.600 -0.342 0.000 2.374 290 M HA -0.152 4.328 4.480 0.001 0.000 0.264 290 M C 1.994 178.019 176.300 -0.459 0.000 1.067 290 M CA 1.513 56.580 55.300 -0.390 0.000 1.103 290 M CB -0.367 31.992 32.600 -0.402 0.000 1.402 290 M HN 0.240 nan 8.290 nan 0.000 0.444 291 K N -0.060 120.040 120.400 -0.501 0.000 2.366 291 K HA -0.054 4.267 4.320 0.001 0.000 0.198 291 K C 1.206 177.734 176.600 -0.120 0.000 1.044 291 K CA 0.578 56.521 56.287 -0.573 0.000 0.973 291 K CB 0.140 32.321 32.500 -0.532 0.000 0.767 291 K HN 0.242 nan 8.250 nan 0.000 0.475 292 E N 0.798 120.951 120.200 -0.078 0.000 2.474 292 E HA 0.086 4.437 4.350 0.001 0.000 0.195 292 E C 0.495 177.160 176.600 0.108 0.000 1.039 292 E CA 0.215 56.659 56.400 0.073 0.000 0.881 292 E CB 0.223 30.020 29.700 0.160 0.000 0.970 292 E HN 0.419 nan 8.360 nan 0.000 0.486 293 I N -2.250 118.327 120.570 0.011 0.000 2.545 293 I HA 0.554 4.725 4.170 0.001 0.000 0.292 293 I C -0.644 175.516 176.117 0.072 0.000 1.040 293 I CA -1.019 60.353 61.300 0.120 0.000 1.068 293 I CB 2.254 40.248 38.000 -0.010 0.000 1.251 293 I HN -0.313 nan 8.210 nan 0.000 0.424 294 K N 4.312 124.768 120.400 0.092 0.000 2.588 294 K HA 0.533 4.854 4.320 0.001 0.000 0.250 294 K C -1.988 174.429 176.600 -0.305 0.000 0.972 294 K CA -0.641 55.615 56.287 -0.052 0.000 0.821 294 K CB 1.844 34.368 32.500 0.040 0.000 1.249 294 K HN 0.981 nan 8.250 nan 0.000 0.442 295 H N 3.541 122.362 119.070 -0.416 0.000 3.112 295 H HA 0.229 4.785 4.556 0.001 0.000 0.347 295 H C -2.218 172.943 175.328 -0.278 0.000 1.188 295 H CA -1.115 54.624 56.048 -0.515 0.000 1.240 295 H CB 1.997 31.245 29.762 -0.857 0.000 1.920 295 H HN 0.364 nan 8.280 nan 0.000 0.535 296 P HA -0.113 nan 4.420 nan 0.000 0.221 296 P C -0.282 176.955 177.300 -0.106 0.000 1.145 296 P CA 1.231 64.167 63.100 -0.273 0.000 0.795 296 P CB 0.296 31.803 31.700 -0.321 0.000 0.775 297 N N -0.854 117.907 118.700 0.101 0.000 2.328 297 N HA 0.258 4.998 4.740 0.001 0.000 0.247 297 N C -0.276 175.241 175.510 0.012 0.000 1.165 297 N CA -0.117 52.977 53.050 0.074 0.000 0.873 297 N CB 0.322 38.845 38.487 0.059 0.000 1.125 297 N HN 0.100 nan 8.380 nan 0.000 0.513 298 L N 0.716 121.936 121.223 -0.006 0.000 2.362 298 L HA 0.435 4.775 4.340 0.001 0.000 0.275 298 L C -0.059 176.766 176.870 -0.075 0.000 0.998 298 L CA -1.135 53.665 54.840 -0.067 0.000 0.820 298 L CB 2.204 44.211 42.059 -0.087 0.000 1.270 298 L HN -0.089 nan 8.230 nan 0.000 0.415 299 V N 3.930 123.791 119.914 -0.088 0.000 2.681 299 V HA -0.132 3.989 4.120 0.001 0.000 0.306 299 V C 0.316 176.358 176.094 -0.086 0.000 1.077 299 V CA 0.460 62.712 62.300 -0.079 0.000 1.224 299 V CB 1.103 32.882 31.823 -0.074 0.000 0.879 299 V HN 0.905 nan 8.190 nan 0.000 0.494 300 Q N 5.294 125.055 119.800 -0.065 0.000 2.294 300 Q HA 0.364 4.705 4.340 0.001 0.000 0.257 300 Q C -0.585 175.373 176.000 -0.071 0.000 0.955 300 Q CA -0.850 54.920 55.803 -0.056 0.000 0.936 300 Q CB 1.365 30.093 28.738 -0.017 0.000 1.188 300 Q HN 0.805 nan 8.270 nan 0.000 0.420 301 L N 4.815 125.961 121.223 -0.128 0.000 2.416 301 L HA 0.078 4.419 4.340 0.001 0.000 0.272 301 L C -0.297 176.546 176.870 -0.044 0.000 1.161 301 L CA 0.778 55.496 54.840 -0.203 0.000 0.845 301 L CB 0.590 42.360 42.059 -0.481 0.000 1.119 301 L HN 0.922 nan 8.230 nan 0.000 0.464 302 L N 4.138 125.338 121.223 -0.039 0.000 2.609 302 L HA 0.543 4.883 4.340 0.001 0.000 0.230 302 L C 0.867 177.779 176.870 0.070 0.000 1.064 302 L CA 0.350 55.205 54.840 0.025 0.000 0.873 302 L CB 0.141 42.105 42.059 -0.158 0.000 1.139 302 L HN 0.843 nan 8.230 nan 0.000 0.490 303 G N -0.113 108.690 108.800 0.004 0.000 2.328 303 G HA2 0.429 4.390 3.960 0.001 0.000 0.295 303 G HA3 0.429 4.390 3.960 0.001 0.000 0.295 303 G C -1.938 172.953 174.900 -0.015 0.000 1.413 303 G CA 0.032 45.181 45.100 0.081 0.000 0.817 303 G HN -0.103 nan 8.290 nan 0.000 0.546 304 V N -3.540 116.393 119.914 0.032 0.000 3.078 304 V HA 0.818 4.939 4.120 0.001 0.000 0.311 304 V C -0.572 175.541 176.094 0.033 0.000 1.138 304 V CA -1.039 61.270 62.300 0.015 0.000 1.007 304 V CB 1.666 33.463 31.823 -0.043 0.000 1.045 304 V HN 1.269 nan 8.190 nan 0.000 0.432 305 C N 2.813 122.152 119.300 0.066 0.000 2.816 305 C HA 0.628 5.089 4.460 0.001 0.000 0.255 305 C C 1.025 175.990 174.990 -0.041 0.000 1.141 305 C CA 0.355 59.369 59.018 -0.008 0.000 1.554 305 C CB -0.503 27.175 27.740 -0.103 0.000 1.778 305 C HN 1.082 nan 8.230 nan 0.000 0.429 306 T N -2.200 112.255 114.554 -0.165 0.000 3.331 306 T HA 0.183 4.533 4.350 0.001 0.000 0.282 306 T C 1.128 175.603 174.700 -0.375 0.000 1.010 306 T CA -0.230 61.550 62.100 -0.533 0.000 0.928 306 T CB 0.070 68.594 68.868 -0.573 0.000 1.154 306 T HN 0.349 nan 8.240 nan 0.000 0.516 307 R N 2.193 122.618 120.500 -0.126 0.000 2.055 307 R HA 0.204 4.545 4.340 0.001 0.000 0.226 307 R C 0.804 177.144 176.300 0.067 0.000 1.135 307 R CA 1.313 57.389 56.100 -0.040 0.000 0.959 307 R CB 0.140 30.428 30.300 -0.020 0.000 0.854 307 R HN 0.834 nan 8.270 nan 0.000 0.431 308 E N -1.303 118.990 120.200 0.154 0.000 2.433 308 E HA 0.436 4.787 4.350 0.001 0.000 0.278 308 E C -2.814 173.942 176.600 0.260 0.000 0.976 308 E CA -2.498 54.043 56.400 0.235 0.000 0.793 308 E CB 2.204 31.945 29.700 0.069 0.000 1.311 308 E HN -0.190 nan 8.360 nan 0.000 0.460 309 P HA 0.175 nan 4.420 nan 0.000 0.269 309 P C -2.467 174.739 177.300 -0.156 0.000 1.215 309 P CA -0.779 62.169 63.100 -0.254 0.000 0.780 309 P CB -0.132 31.323 31.700 -0.409 0.000 0.898 310 P HA 0.207 nan 4.420 nan 0.000 0.280 310 P C -0.581 176.667 177.300 -0.085 0.000 1.244 310 P CA -0.080 62.902 63.100 -0.197 0.000 0.784 310 P CB 0.310 31.963 31.700 -0.078 0.000 0.913 311 F N 2.111 121.955 119.950 -0.177 0.000 2.518 311 F HA 0.196 4.723 4.527 0.001 0.000 0.359 311 F C 0.752 176.719 175.800 0.279 0.000 1.118 311 F CA -0.055 57.898 58.000 -0.079 0.000 1.287 311 F CB 0.426 39.282 39.000 -0.240 0.000 1.132 311 F HN 0.242 nan 8.300 nan 0.000 0.587 312 Y N 2.734 123.241 120.300 0.344 0.000 2.536 312 Y HA 0.634 5.185 4.550 0.001 0.000 0.347 312 Y C -0.279 175.759 175.900 0.230 0.000 1.000 312 Y CA -1.385 56.880 58.100 0.275 0.000 1.051 312 Y CB 2.753 41.272 38.460 0.098 0.000 1.259 312 Y HN 0.264 nan 8.280 nan 0.000 0.468 313 I N 3.860 124.599 120.570 0.282 0.000 2.529 313 I HA 0.286 4.456 4.170 0.001 0.000 0.284 313 I C -1.321 174.771 176.117 -0.043 0.000 1.088 313 I CA -0.407 60.895 61.300 0.004 0.000 1.062 313 I CB 1.772 39.652 38.000 -0.200 0.000 1.218 313 I HN 0.368 nan 8.210 nan 0.000 0.442 314 I N 5.790 126.308 120.570 -0.086 0.000 2.377 314 I HA 0.515 4.686 4.170 0.001 0.000 0.293 314 I C 0.486 176.523 176.117 -0.134 0.000 0.987 314 I CA -0.049 61.174 61.300 -0.128 0.000 1.185 314 I CB 2.014 39.894 38.000 -0.199 0.000 1.341 314 I HN 0.576 nan 8.210 nan 0.000 0.455 315 T N 1.043 115.538 114.554 -0.099 0.000 2.831 315 T HA 0.589 4.939 4.350 0.001 0.000 0.287 315 T C -0.408 174.276 174.700 -0.026 0.000 1.070 315 T CA -1.027 61.028 62.100 -0.075 0.000 1.010 315 T CB 1.316 70.142 68.868 -0.071 0.000 1.264 315 T HN 0.615 nan 8.240 nan 0.000 0.532 316 E N 0.250 120.448 120.200 -0.003 0.000 2.409 316 E HA 0.379 4.729 4.350 0.001 0.000 0.257 316 E C -1.175 175.470 176.600 0.076 0.000 1.150 316 E CA -0.861 55.568 56.400 0.049 0.000 0.942 316 E CB 0.378 30.096 29.700 0.031 0.000 0.979 316 E HN 0.505 nan 8.360 nan 0.000 0.447 317 F N 1.761 121.689 119.950 -0.036 0.000 2.436 317 F HA 0.321 4.848 4.527 0.001 0.000 0.340 317 F C -0.628 175.141 175.800 -0.052 0.000 1.113 317 F CA -1.167 56.801 58.000 -0.054 0.000 1.022 317 F CB 1.305 40.278 39.000 -0.046 0.000 1.128 317 F HN 0.324 nan 8.300 nan 0.000 0.466 318 M N 6.212 125.420 119.600 -0.653 0.000 2.063 318 M HA 0.148 4.628 4.480 0.001 0.000 0.348 318 M C 1.255 177.197 176.300 -0.596 0.000 1.180 318 M CA -0.133 54.907 55.300 -0.433 0.000 1.059 318 M CB 0.828 33.255 32.600 -0.289 0.000 1.544 318 M HN 0.738 nan 8.290 nan 0.000 0.447 319 T N 2.170 116.532 114.554 -0.319 0.000 2.653 319 T HA -0.224 4.126 4.350 0.001 0.000 0.267 319 T C 1.009 175.465 174.700 -0.407 0.000 1.037 319 T CA 2.217 64.124 62.100 -0.323 0.000 1.159 319 T CB -0.309 68.230 68.868 -0.548 0.000 0.859 319 T HN 0.608 nan 8.240 nan 0.000 0.449 320 Y N 1.106 121.353 120.300 -0.087 0.000 2.571 320 Y HA 0.423 4.973 4.550 0.001 0.000 0.275 320 Y C 1.673 177.560 175.900 -0.021 0.000 1.179 320 Y CA -0.284 57.802 58.100 -0.024 0.000 1.242 320 Y CB -0.154 38.253 38.460 -0.089 0.000 1.126 320 Y HN 0.467 nan 8.280 nan 0.000 0.524 321 G N 1.670 110.458 108.800 -0.019 0.000 2.645 321 G HA2 -0.376 3.585 3.960 0.001 0.000 0.246 321 G HA3 -0.376 3.585 3.960 0.001 0.000 0.246 321 G C -0.335 174.622 174.900 0.094 0.000 1.322 321 G CA -0.294 44.817 45.100 0.018 0.000 0.898 321 G HN 0.649 nan 8.290 nan 0.000 0.573 322 N N -0.294 118.528 118.700 0.204 0.000 2.479 322 N HA 0.344 5.084 4.740 0.001 0.000 0.257 322 N C 1.348 176.988 175.510 0.218 0.000 1.232 322 N CA 0.242 53.446 53.050 0.257 0.000 0.920 322 N CB 0.970 39.676 38.487 0.365 0.000 1.105 322 N HN 1.067 nan 8.380 nan 0.000 0.444 323 L N 1.890 123.222 121.223 0.182 0.000 2.131 323 L HA -0.034 4.307 4.340 0.001 0.000 0.210 323 L C 1.685 178.686 176.870 0.218 0.000 1.092 323 L CA 1.293 56.244 54.840 0.185 0.000 0.759 323 L CB -0.865 41.260 42.059 0.110 0.000 0.903 323 L HN 0.820 nan 8.230 nan 0.000 0.435 324 L N -0.281 121.057 121.223 0.192 0.000 1.970 324 L HA -0.223 4.117 4.340 0.001 0.000 0.212 324 L C 2.129 179.104 176.870 0.175 0.000 1.071 324 L CA 2.100 57.048 54.840 0.179 0.000 0.751 324 L CB -1.202 40.959 42.059 0.168 0.000 0.889 324 L HN 0.336 nan 8.230 nan 0.000 0.432 325 D N -1.710 118.795 120.400 0.176 0.000 2.144 325 D HA -0.250 4.391 4.640 0.001 0.000 0.199 325 D C 2.057 178.465 176.300 0.181 0.000 0.984 325 D CA 1.477 55.570 54.000 0.155 0.000 0.834 325 D CB -0.277 40.608 40.800 0.141 0.000 0.955 325 D HN 0.479 nan 8.370 nan 0.000 0.465 326 Y N 1.692 122.053 120.300 0.102 0.000 2.128 326 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 326 Y C 2.271 178.222 175.900 0.086 0.000 1.154 326 Y CA 1.281 59.435 58.100 0.090 0.000 1.149 326 Y CB -0.492 38.023 38.460 0.091 0.000 0.976 326 Y HN -0.104 nan 8.280 nan 0.000 0.505 327 L N -0.238 121.054 121.223 0.115 0.000 2.046 327 L HA -0.250 4.090 4.340 0.001 0.000 0.208 327 L C 2.542 179.454 176.870 0.069 0.000 1.077 327 L CA 1.679 56.563 54.840 0.073 0.000 0.747 327 L CB -0.497 41.631 42.059 0.115 0.000 0.896 327 L HN 0.158 nan 8.230 nan 0.000 0.432 328 R N -0.029 120.507 120.500 0.060 0.000 2.148 328 R HA -0.108 4.233 4.340 0.001 0.000 0.223 328 R C 1.404 177.688 176.300 -0.027 0.000 1.088 328 R CA 1.033 57.155 56.100 0.037 0.000 0.985 328 R CB -0.073 30.263 30.300 0.059 0.000 0.880 328 R HN 0.452 nan 8.270 nan 0.000 0.451 329 E N -0.043 120.123 120.200 -0.057 0.000 2.501 329 E HA 0.036 4.386 4.350 0.001 0.000 0.201 329 E C 0.304 176.808 176.600 -0.161 0.000 1.016 329 E CA -0.339 56.015 56.400 -0.077 0.000 0.920 329 E CB 0.480 30.172 29.700 -0.013 0.000 1.023 329 E HN 0.333 nan 8.360 nan 0.000 0.474 330 C N 0.571 119.705 119.300 -0.277 0.000 2.480 330 C HA 0.343 4.804 4.460 0.001 0.000 0.358 330 C C 0.709 175.566 174.990 -0.222 0.000 1.309 330 C CA -1.368 57.436 59.018 -0.358 0.000 2.465 330 C CB 0.316 27.703 27.740 -0.589 0.000 2.379 330 C HN 0.172 nan 8.230 nan 0.000 0.642 331 N N 1.070 119.667 118.700 -0.172 0.000 2.402 331 N HA 0.124 4.865 4.740 0.001 0.000 0.259 331 N C 1.080 176.516 175.510 -0.124 0.000 1.167 331 N CA 0.122 53.102 53.050 -0.116 0.000 0.949 331 N CB 0.073 38.526 38.487 -0.057 0.000 1.212 331 N HN 0.693 nan 8.380 nan 0.000 0.493 332 R N 1.790 122.176 120.500 -0.190 0.000 2.285 332 R HA -0.046 4.294 4.340 0.001 0.000 0.213 332 R C 1.037 177.284 176.300 -0.088 0.000 1.068 332 R CA 0.731 56.696 56.100 -0.224 0.000 1.004 332 R CB 0.265 30.291 30.300 -0.457 0.000 0.873 332 R HN 0.628 nan 8.270 nan 0.000 0.467 333 Q N 0.316 120.077 119.800 -0.065 0.000 2.187 333 Q HA -0.115 4.226 4.340 0.001 0.000 0.199 333 Q C 1.771 177.775 176.000 0.006 0.000 0.957 333 Q CA 1.061 56.848 55.803 -0.026 0.000 0.857 333 Q CB 0.143 28.866 28.738 -0.025 0.000 0.929 333 Q HN 0.481 nan 8.270 nan 0.000 0.453 334 E N 0.381 120.589 120.200 0.014 0.000 2.021 334 E HA -0.059 4.291 4.350 0.001 0.000 0.189 334 E C 0.200 176.827 176.600 0.045 0.000 0.980 334 E CA 0.530 56.968 56.400 0.063 0.000 0.803 334 E CB 0.460 30.216 29.700 0.093 0.000 0.766 334 E HN -0.010 nan 8.360 nan 0.000 0.449 335 V N 4.305 124.225 119.914 0.011 0.000 2.055 335 V HA -0.001 4.119 4.120 0.001 0.000 0.248 335 V C -0.041 176.100 176.094 0.078 0.000 1.476 335 V CA -0.200 62.084 62.300 -0.026 0.000 1.417 335 V CB -1.280 30.553 31.823 0.017 0.000 1.465 335 V HN 0.315 nan 8.190 nan 0.000 0.502 336 N N 3.042 121.765 118.700 0.039 0.000 2.431 336 N HA 0.434 5.174 4.740 0.001 0.000 0.289 336 N C 1.403 176.942 175.510 0.048 0.000 1.277 336 N CA -0.013 53.078 53.050 0.068 0.000 0.972 336 N CB 0.540 39.049 38.487 0.037 0.000 1.143 336 N HN 0.172 nan 8.380 nan 0.000 0.578 337 A N -0.606 122.238 122.820 0.040 0.000 1.978 337 A HA -0.121 4.199 4.320 0.001 0.000 0.220 337 A C 2.098 179.706 177.584 0.039 0.000 1.170 337 A CA 1.780 53.830 52.037 0.021 0.000 0.636 337 A CB -1.139 17.870 19.000 0.015 0.000 0.810 337 A HN 0.494 nan 8.150 nan 0.000 0.448 338 V N -0.352 119.584 119.914 0.037 0.000 2.427 338 V HA -0.164 3.956 4.120 0.001 0.000 0.248 338 V C 2.395 178.606 176.094 0.195 0.000 1.051 338 V CA 2.263 64.600 62.300 0.061 0.000 1.048 338 V CB -0.287 31.515 31.823 -0.036 0.000 0.666 338 V HN 0.335 nan 8.190 nan 0.000 0.456 339 V N 0.198 120.185 119.914 0.121 0.000 2.358 339 V HA -0.231 3.890 4.120 0.001 0.000 0.246 339 V C 2.424 178.580 176.094 0.102 0.000 1.047 339 V CA 2.203 64.577 62.300 0.123 0.000 1.035 339 V CB -0.607 31.125 31.823 -0.151 0.000 0.658 339 V HN 0.493 nan 8.190 nan 0.000 0.452 340 L N -0.773 120.459 121.223 0.014 0.000 2.042 340 L HA -0.211 4.129 4.340 0.001 0.000 0.210 340 L C 2.500 179.363 176.870 -0.012 0.000 1.076 340 L CA 1.368 56.172 54.840 -0.061 0.000 0.749 340 L CB -0.642 41.328 42.059 -0.149 0.000 0.893 340 L HN 0.334 nan 8.230 nan 0.000 0.432 341 L N -0.936 120.347 121.223 0.101 0.000 2.046 341 L HA -0.271 4.070 4.340 0.001 0.000 0.208 341 L C 2.507 179.475 176.870 0.164 0.000 1.077 341 L CA 1.706 56.654 54.840 0.179 0.000 0.747 341 L CB -0.755 41.503 42.059 0.332 0.000 0.896 341 L HN 0.183 nan 8.230 nan 0.000 0.432 342 Y N -0.317 120.059 120.300 0.127 0.000 2.224 342 Y HA -0.268 4.283 4.550 0.001 0.000 0.289 342 Y C 2.325 178.118 175.900 -0.178 0.000 1.146 342 Y CA 1.983 59.997 58.100 -0.143 0.000 1.182 342 Y CB -0.380 38.108 38.460 0.047 0.000 0.983 342 Y HN 0.229 nan 8.280 nan 0.000 0.524 343 M N -0.650 118.822 119.600 -0.214 0.000 2.132 343 M HA -0.144 4.336 4.480 0.001 0.000 0.263 343 M C 2.475 178.598 176.300 -0.295 0.000 1.065 343 M CA 1.603 56.723 55.300 -0.301 0.000 1.122 343 M CB -0.581 31.925 32.600 -0.157 0.000 1.365 343 M HN 0.345 nan 8.290 nan 0.000 0.411 344 A N 0.113 122.736 122.820 -0.329 0.000 1.902 344 A HA -0.140 4.180 4.320 0.001 0.000 0.217 344 A C 2.205 179.466 177.584 -0.538 0.000 1.181 344 A CA 2.203 53.955 52.037 -0.476 0.000 0.623 344 A CB -1.147 17.348 19.000 -0.842 0.000 0.818 344 A HN 0.449 nan 8.150 nan 0.000 0.443 345 T N 0.139 114.377 114.554 -0.527 0.000 2.746 345 T HA -0.179 4.171 4.350 0.001 0.000 0.267 345 T C 2.061 176.689 174.700 -0.119 0.000 1.039 345 T CA 1.791 63.730 62.100 -0.268 0.000 1.142 345 T CB -0.262 68.486 68.868 -0.200 0.000 0.866 345 T HN 0.644 nan 8.240 nan 0.000 0.444 346 Q N 0.168 119.812 119.800 -0.259 0.000 2.079 346 Q HA 0.038 4.378 4.340 0.001 0.000 0.200 346 Q C 2.366 178.273 176.000 -0.156 0.000 0.974 346 Q CA 1.130 56.803 55.803 -0.217 0.000 0.840 346 Q CB -0.335 28.181 28.738 -0.370 0.000 0.898 346 Q HN 0.501 nan 8.270 nan 0.000 0.430 347 I N 0.932 121.412 120.570 -0.151 0.000 2.226 347 I HA -0.279 3.892 4.170 0.001 0.000 0.245 347 I C 2.532 178.521 176.117 -0.213 0.000 1.100 347 I CA 1.360 62.595 61.300 -0.108 0.000 1.374 347 I CB -0.339 37.688 38.000 0.045 0.000 1.057 347 I HN 0.221 nan 8.210 nan 0.000 0.413 348 S N -0.801 114.775 115.700 -0.206 0.000 2.423 348 S HA -0.176 4.295 4.470 0.001 0.000 0.231 348 S C 2.096 176.497 174.600 -0.332 0.000 1.014 348 S CA 1.321 59.283 58.200 -0.396 0.000 0.965 348 S CB -0.478 62.658 63.200 -0.107 0.000 0.785 348 S HN 0.416 nan 8.310 nan 0.000 0.495 349 S N 1.976 117.519 115.700 -0.261 0.000 2.368 349 S HA 0.065 4.536 4.470 0.001 0.000 0.224 349 S C 2.152 176.480 174.600 -0.452 0.000 1.029 349 S CA 1.084 59.005 58.200 -0.465 0.000 0.988 349 S CB -0.888 62.169 63.200 -0.238 0.000 0.838 349 S HN 0.761 nan 8.310 nan 0.000 0.462 350 A N 1.697 124.258 122.820 -0.431 0.000 1.902 350 A HA -0.032 4.288 4.320 0.001 0.000 0.217 350 A C 2.219 179.541 177.584 -0.437 0.000 1.181 350 A CA 1.666 53.356 52.037 -0.579 0.000 0.623 350 A CB -0.548 18.265 19.000 -0.312 0.000 0.818 350 A HN 0.545 nan 8.150 nan 0.000 0.443 351 M N -0.650 118.637 119.600 -0.522 0.000 2.254 351 M HA -0.058 4.422 4.480 0.001 0.000 0.265 351 M C 1.979 178.033 176.300 -0.409 0.000 1.066 351 M CA 1.582 56.465 55.300 -0.696 0.000 1.123 351 M CB -1.297 30.249 32.600 -1.757 0.000 1.388 351 M HN 0.743 nan 8.290 nan 0.000 0.425 352 E N -0.314 119.697 120.200 -0.314 0.000 2.077 352 E HA -0.262 4.088 4.350 0.001 0.000 0.193 352 E C 2.092 178.678 176.600 -0.023 0.000 0.989 352 E CA 1.336 57.700 56.400 -0.060 0.000 0.800 352 E CB -0.313 29.328 29.700 -0.097 0.000 0.746 352 E HN 0.481 nan 8.360 nan 0.000 0.452 353 Y N 0.585 120.741 120.300 -0.239 0.000 2.145 353 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 353 Y C 1.958 177.828 175.900 -0.050 0.000 1.145 353 Y CA 1.374 59.376 58.100 -0.164 0.000 1.148 353 Y CB -0.299 37.940 38.460 -0.367 0.000 0.981 353 Y HN 0.112 nan 8.280 nan 0.000 0.507 354 L N 1.084 122.285 121.223 -0.036 0.000 2.083 354 L HA -0.197 4.143 4.340 0.001 0.000 0.209 354 L C 2.517 179.411 176.870 0.040 0.000 1.083 354 L CA 2.155 57.008 54.840 0.022 0.000 0.752 354 L CB -1.305 40.814 42.059 0.099 0.000 0.899 354 L HN 0.463 nan 8.230 nan 0.000 0.433 355 E N -0.298 119.943 120.200 0.067 0.000 2.038 355 E HA -0.310 4.040 4.350 0.001 0.000 0.195 355 E C 2.297 178.894 176.600 -0.005 0.000 1.000 355 E CA 1.665 58.124 56.400 0.098 0.000 0.803 355 E CB -0.095 29.716 29.700 0.185 0.000 0.750 355 E HN 0.381 nan 8.360 nan 0.000 0.448 356 K N 0.478 120.845 120.400 -0.055 0.000 2.074 356 K HA -0.166 4.155 4.320 0.001 0.000 0.209 356 K C 1.667 178.175 176.600 -0.153 0.000 1.048 356 K CA 1.649 57.880 56.287 -0.094 0.000 0.926 356 K CB 0.044 32.482 32.500 -0.104 0.000 0.713 356 K HN 0.010 nan 8.250 nan 0.000 0.444 357 K N 0.544 120.807 120.400 -0.228 0.000 2.505 357 K HA 0.030 4.351 4.320 0.001 0.000 0.192 357 K C -0.080 176.319 176.600 -0.335 0.000 1.025 357 K CA 0.198 56.340 56.287 -0.241 0.000 1.086 357 K CB 0.046 32.445 32.500 -0.169 0.000 0.840 357 K HN 0.264 nan 8.250 nan 0.000 0.514 358 N N 0.168 118.745 118.700 -0.204 0.000 2.741 358 N HA -0.189 4.551 4.740 0.001 0.000 0.250 358 N C -0.700 174.663 175.510 -0.245 0.000 1.115 358 N CA 1.017 53.944 53.050 -0.203 0.000 0.724 358 N CB -1.600 36.742 38.487 -0.240 0.000 1.090 358 N HN 0.149 nan 8.380 nan 0.000 0.558 359 F N 0.533 120.460 119.950 -0.038 0.000 2.377 359 F HA 0.545 5.072 4.527 0.001 0.000 0.328 359 F C 1.288 177.112 175.800 0.040 0.000 1.094 359 F CA -0.571 57.420 58.000 -0.015 0.000 1.093 359 F CB 1.069 40.045 39.000 -0.040 0.000 1.214 359 F HN -0.161 nan 8.300 nan 0.000 0.518 360 I N 2.811 123.547 120.570 0.278 0.000 2.406 360 I HA 0.134 4.305 4.170 0.001 0.000 0.290 360 I C 0.793 177.048 176.117 0.230 0.000 0.999 360 I CA -0.549 60.897 61.300 0.243 0.000 1.124 360 I CB 1.642 39.767 38.000 0.209 0.000 1.289 360 I HN 0.726 nan 8.210 nan 0.000 0.441 361 H N 6.592 125.769 119.070 0.177 0.000 2.307 361 H HA 0.045 4.602 4.556 0.001 0.000 0.303 361 H C 1.278 176.688 175.328 0.136 0.000 1.073 361 H CA 1.973 58.094 56.048 0.121 0.000 1.338 361 H CB 0.476 30.305 29.762 0.112 0.000 1.389 361 H HN 0.649 nan 8.280 nan 0.000 0.503 362 R N -1.085 119.683 120.500 0.446 0.000 3.590 362 R HA -0.172 4.169 4.340 0.001 0.000 0.463 362 R C -0.355 176.223 176.300 0.463 0.000 0.657 362 R CA 1.417 57.773 56.100 0.427 0.000 1.512 362 R CB -1.282 29.122 30.300 0.173 0.000 2.154 362 R HN 0.358 nan 8.270 nan 0.000 0.409 363 D N 0.253 120.997 120.400 0.573 0.000 2.940 363 D HA 0.139 4.780 4.640 0.001 0.000 0.366 363 D C -1.080 175.330 176.300 0.183 0.000 1.446 363 D CA -0.374 53.856 54.000 0.383 0.000 0.780 363 D CB 0.345 41.333 40.800 0.312 0.000 1.206 363 D HN 0.046 nan 8.370 nan 0.000 0.454 364 L N 1.664 122.890 121.223 0.006 0.000 2.477 364 L HA 0.563 4.903 4.340 0.001 0.000 0.272 364 L C -0.400 176.468 176.870 -0.003 0.000 1.157 364 L CA 0.401 55.094 54.840 -0.244 0.000 0.889 364 L CB 0.159 42.147 42.059 -0.118 0.000 1.158 364 L HN 0.218 nan 8.230 nan 0.000 0.473 365 A N 3.920 126.694 122.820 -0.077 0.000 2.586 365 A HA 0.676 4.997 4.320 0.001 0.000 0.291 365 A C 0.455 178.043 177.584 0.008 0.000 1.062 365 A CA -0.166 51.841 52.037 -0.050 0.000 0.666 365 A CB 0.178 18.805 19.000 -0.621 0.000 1.281 365 A HN 1.016 nan 8.150 nan 0.000 0.421 366 A N 0.640 123.533 122.820 0.122 0.000 1.940 366 A HA -0.148 4.172 4.320 0.001 0.000 0.219 366 A C 1.925 179.572 177.584 0.104 0.000 1.176 366 A CA 2.060 54.166 52.037 0.114 0.000 0.631 366 A CB -0.675 18.428 19.000 0.172 0.000 0.814 366 A HN 1.112 nan 8.150 nan 0.000 0.446 367 R N -0.848 119.702 120.500 0.083 0.000 2.193 367 R HA -0.040 4.300 4.340 0.001 0.000 0.229 367 R C 0.570 177.008 176.300 0.230 0.000 1.110 367 R CA 1.498 57.688 56.100 0.149 0.000 0.988 367 R CB -0.486 29.866 30.300 0.087 0.000 0.871 367 R HN 0.317 nan 8.270 nan 0.000 0.458 368 N N 0.083 118.812 118.700 0.049 0.000 2.268 368 N HA 0.116 4.857 4.740 0.001 0.000 0.204 368 N C -0.874 174.491 175.510 -0.242 0.000 1.124 368 N CA -0.017 52.925 53.050 -0.180 0.000 0.838 368 N CB 0.447 38.836 38.487 -0.164 0.000 0.994 368 N HN 0.172 nan 8.380 nan 0.000 0.489 369 C N 0.637 119.920 119.300 -0.029 0.000 2.529 369 C HA 0.566 5.027 4.460 0.001 0.000 0.329 369 C C -0.244 174.791 174.990 0.075 0.000 1.194 369 C CA -0.935 58.067 59.018 -0.025 0.000 1.779 369 C CB 1.585 29.312 27.740 -0.020 0.000 2.322 369 C HN 0.095 nan 8.230 nan 0.000 0.500 370 L N 2.145 123.385 121.223 0.028 0.000 2.330 370 L HA 0.755 5.095 4.340 0.001 0.000 0.271 370 L C -0.229 176.612 176.870 -0.050 0.000 1.013 370 L CA -0.405 54.449 54.840 0.023 0.000 0.816 370 L CB 1.738 43.796 42.059 -0.002 0.000 1.287 370 L HN 0.443 nan 8.230 nan 0.000 0.435 371 V N 1.172 121.036 119.914 -0.083 0.000 2.540 371 V HA 0.851 4.971 4.120 0.001 0.000 0.302 371 V C 0.466 176.527 176.094 -0.056 0.000 1.035 371 V CA -0.466 61.743 62.300 -0.151 0.000 0.873 371 V CB 1.489 33.040 31.823 -0.453 0.000 0.992 371 V HN 0.927 nan 8.190 nan 0.000 0.428 372 G N 2.424 111.218 108.800 -0.010 0.000 3.008 372 G HA2 0.566 4.527 3.960 0.001 0.000 0.181 372 G HA3 0.566 4.527 3.960 0.001 0.000 0.181 372 G C -0.701 174.320 174.900 0.201 0.000 1.309 372 G CA -0.396 44.731 45.100 0.045 0.000 1.009 372 G HN 0.575 nan 8.290 nan 0.000 0.584 373 E N 0.368 120.649 120.200 0.136 0.000 2.366 373 E HA 0.228 4.579 4.350 0.001 0.000 0.266 373 E C 0.218 176.860 176.600 0.070 0.000 1.051 373 E CA -0.032 56.475 56.400 0.178 0.000 0.884 373 E CB 0.280 30.036 29.700 0.093 0.000 1.006 373 E HN 0.414 nan 8.360 nan 0.000 0.417 374 N N 3.055 121.733 118.700 -0.036 0.000 2.754 374 N HA -0.266 4.474 4.740 0.001 0.000 0.248 374 N C -0.890 174.592 175.510 -0.046 0.000 1.093 374 N CA 1.249 54.214 53.050 -0.143 0.000 0.699 374 N CB -1.957 36.528 38.487 -0.004 0.000 1.016 374 N HN 0.825 nan 8.380 nan 0.000 0.552 375 H N -2.573 116.583 119.070 0.143 0.000 2.820 375 H HA -0.170 4.386 4.556 0.001 0.000 0.295 375 H C 0.590 175.962 175.328 0.074 0.000 1.187 375 H CA 0.661 56.786 56.048 0.129 0.000 1.144 375 H CB -1.142 28.793 29.762 0.288 0.000 1.354 375 H HN 0.431 nan 8.280 nan 0.000 0.395 376 L N 1.448 122.736 121.223 0.108 0.000 2.367 376 L HA 0.344 4.685 4.340 0.001 0.000 0.275 376 L C 0.041 176.865 176.870 -0.077 0.000 1.129 376 L CA -0.214 54.630 54.840 0.007 0.000 0.839 376 L CB 0.552 42.624 42.059 0.022 0.000 1.133 376 L HN 0.059 nan 8.230 nan 0.000 0.453 377 V N 5.432 125.255 119.914 -0.152 0.000 2.588 377 V HA 0.468 4.588 4.120 0.001 0.000 0.304 377 V C -0.501 175.522 176.094 -0.119 0.000 1.042 377 V CA -0.849 61.369 62.300 -0.138 0.000 0.877 377 V CB 2.122 33.844 31.823 -0.169 0.000 0.996 377 V HN 0.719 nan 8.190 nan 0.000 0.425 378 K N 2.725 123.071 120.400 -0.091 0.000 2.371 378 K HA 0.710 5.030 4.320 0.001 0.000 0.251 378 K C -1.223 175.323 176.600 -0.089 0.000 0.934 378 K CA -0.812 55.425 56.287 -0.082 0.000 0.798 378 K CB 2.773 35.231 32.500 -0.069 0.000 1.204 378 K HN 0.407 nan 8.250 nan 0.000 0.427 379 V N 2.262 122.117 119.914 -0.098 0.000 2.583 379 V HA 0.492 4.613 4.120 0.001 0.000 0.287 379 V C 0.104 176.125 176.094 -0.121 0.000 1.051 379 V CA 0.010 62.246 62.300 -0.107 0.000 1.010 379 V CB 1.047 32.810 31.823 -0.099 0.000 0.988 379 V HN 0.985 nan 8.190 nan 0.000 0.478 380 A N 3.590 126.290 122.820 -0.199 0.000 2.507 380 A HA 0.847 5.168 4.320 0.001 0.000 0.284 380 A C -1.101 176.272 177.584 -0.352 0.000 1.281 380 A CA -0.441 51.391 52.037 -0.341 0.000 0.744 380 A CB 1.864 20.515 19.000 -0.582 0.000 1.332 380 A HN 0.661 nan 8.150 nan 0.000 0.454 381 D N -0.612 119.482 120.400 -0.511 0.000 2.365 381 D HA 0.338 4.978 4.640 0.001 0.000 0.235 381 D C -1.089 175.067 176.300 -0.240 0.000 1.368 381 D CA -0.210 53.570 54.000 -0.367 0.000 1.001 381 D CB 0.324 40.892 40.800 -0.386 0.000 1.364 381 D HN 0.332 nan 8.370 nan 0.000 0.577 382 F N 1.282 121.240 119.950 0.014 0.000 2.732 382 F HA 0.242 4.769 4.527 0.001 0.000 0.303 382 F C 1.941 177.738 175.800 -0.006 0.000 1.110 382 F CA -0.162 57.849 58.000 0.018 0.000 1.355 382 F CB 0.631 39.704 39.000 0.122 0.000 1.081 382 F HN 0.580 nan 8.300 nan 0.000 0.565 383 G N 1.883 110.735 108.800 0.086 0.000 2.372 383 G HA2 -0.293 3.667 3.960 0.001 0.000 0.297 383 G HA3 -0.293 3.667 3.960 0.001 0.000 0.297 383 G C 0.668 175.542 174.900 -0.045 0.000 1.005 383 G CA 0.176 45.270 45.100 -0.009 0.000 1.173 383 G HN 0.501 nan 8.290 nan 0.000 0.511 384 L N 0.667 121.850 121.223 -0.068 0.000 2.240 384 L HA -0.038 4.303 4.340 0.001 0.000 0.211 384 L C 2.995 179.500 176.870 -0.609 0.000 1.106 384 L CA 1.387 56.124 54.840 -0.172 0.000 0.793 384 L CB -0.445 41.636 42.059 0.037 0.000 0.927 384 L HN 0.640 nan 8.230 nan 0.000 0.446 385 S N 1.365 116.465 115.700 -1.000 0.000 2.461 385 S HA -0.255 4.216 4.470 0.001 0.000 0.246 385 S C 1.790 176.052 174.600 -0.562 0.000 1.007 385 S CA 1.531 58.978 58.200 -1.254 0.000 0.976 385 S CB -0.472 62.284 63.200 -0.741 0.000 0.763 385 S HN 0.693 nan 8.310 nan 0.000 0.508 386 R N -0.228 120.063 120.500 -0.350 0.000 2.437 386 R HA 0.528 4.869 4.340 0.001 0.000 0.257 386 R C 0.202 176.424 176.300 -0.130 0.000 0.927 386 R CA -0.346 55.640 56.100 -0.190 0.000 1.078 386 R CB -0.072 30.148 30.300 -0.133 0.000 1.161 386 R HN 0.352 nan 8.270 nan 0.000 0.529 393 Y N 3.214 123.563 120.300 0.082 0.000 2.342 393 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 393 Y C 0.622 176.571 175.900 0.083 0.000 1.067 393 Y CA -0.633 57.514 58.100 0.077 0.000 1.128 393 Y CB 1.408 39.877 38.460 0.014 0.000 1.200 393 Y HN 0.201 nan 8.280 nan 0.000 0.464 394 T N -0.885 113.819 114.554 0.250 0.000 2.906 394 T HA 0.789 5.139 4.350 0.001 0.000 0.295 394 T C -0.284 174.548 174.700 0.221 0.000 1.061 394 T CA -1.216 61.002 62.100 0.196 0.000 1.000 394 T CB 1.504 70.470 68.868 0.164 0.000 1.103 394 T HN 0.850 nan 8.240 nan 0.000 0.486 395 A N 2.427 125.348 122.820 0.169 0.000 2.584 395 A HA 0.415 4.735 4.320 0.001 0.000 0.239 395 A C 0.272 178.026 177.584 0.284 0.000 1.043 395 A CA 0.397 52.535 52.037 0.168 0.000 0.756 395 A CB -0.626 18.436 19.000 0.104 0.000 0.963 395 A HN 1.119 nan 8.150 nan 0.000 0.511 396 H N 0.993 120.188 119.070 0.209 0.000 3.081 396 H HA 0.377 4.933 4.556 0.001 0.000 0.322 396 H C 0.168 175.709 175.328 0.354 0.000 1.266 396 H CA 0.190 56.399 56.048 0.267 0.000 1.279 396 H CB 0.946 30.931 29.762 0.373 0.000 1.954 396 H HN 1.864 nan 8.280 nan 0.000 0.530 397 A N 1.863 124.535 122.820 -0.247 0.000 2.714 397 A HA -0.222 4.099 4.320 0.001 0.000 0.305 397 A C 1.879 179.573 177.584 0.183 0.000 1.520 397 A CA 2.725 54.762 52.037 -0.001 0.000 0.879 397 A CB -2.083 17.015 19.000 0.164 0.000 0.976 397 A HN 2.196 nan 8.150 nan 0.000 0.487 398 G N -2.656 106.213 108.800 0.116 0.000 2.498 398 G HA2 0.048 4.008 3.960 0.001 0.000 0.229 398 G HA3 0.048 4.008 3.960 0.001 0.000 0.229 398 G C 1.190 176.143 174.900 0.088 0.000 1.156 398 G CA 1.411 46.563 45.100 0.088 0.000 0.680 398 G HN 2.375 nan 8.290 nan 0.000 0.512 399 A N 0.090 122.990 122.820 0.133 0.000 2.710 399 A HA 0.770 5.091 4.320 0.001 0.000 0.253 399 A C 0.418 177.913 177.584 -0.148 0.000 1.658 399 A CA 0.521 52.497 52.037 -0.102 0.000 0.851 399 A CB 0.473 19.257 19.000 -0.361 0.000 1.658 399 A HN 0.424 nan 8.150 nan 0.000 0.585 400 K N -0.322 119.832 120.400 -0.410 0.000 2.463 400 K HA 0.545 4.865 4.320 0.001 0.000 0.255 400 K C -2.028 174.393 176.600 -0.299 0.000 0.942 400 K CA 0.116 56.302 56.287 -0.168 0.000 0.814 400 K CB 1.372 33.828 32.500 -0.074 0.000 1.122 400 K HN 0.466 nan 8.250 nan 0.000 0.425 401 F N 3.109 123.224 119.950 0.275 0.000 2.546 401 F HA 0.351 4.879 4.527 0.001 0.000 0.320 401 F C -1.930 173.970 175.800 0.167 0.000 1.076 401 F CA -2.538 55.623 58.000 0.270 0.000 0.928 401 F CB 1.684 40.762 39.000 0.129 0.000 1.189 401 F HN 0.314 nan 8.300 nan 0.000 0.465 402 P HA 0.099 nan 4.420 nan 0.000 0.256 402 P C 0.863 178.308 177.300 0.242 0.000 1.689 402 P CA -0.010 63.055 63.100 -0.058 0.000 1.124 402 P CB 0.193 31.619 31.700 -0.457 0.000 1.766 403 I N 2.802 123.477 120.570 0.174 0.000 2.185 403 I HA -0.261 3.910 4.170 0.001 0.000 0.246 403 I C 1.875 178.061 176.117 0.115 0.000 1.088 403 I CA 1.816 63.169 61.300 0.089 0.000 1.347 403 I CB -1.197 36.823 38.000 0.033 0.000 1.041 403 I HN 0.330 nan 8.210 nan 0.000 0.415 404 K N -1.159 119.358 120.400 0.194 0.000 2.504 404 K HA -0.128 4.193 4.320 0.001 0.000 0.195 404 K C 1.617 178.274 176.600 0.095 0.000 1.036 404 K CA 0.654 56.989 56.287 0.079 0.000 0.984 404 K CB 0.020 32.489 32.500 -0.052 0.000 0.788 404 K HN 0.456 nan 8.250 nan 0.000 0.488 405 W N 1.139 122.546 121.300 0.177 0.000 3.008 405 W HA 0.124 4.785 4.660 0.001 0.000 0.355 405 W C -0.194 176.500 176.519 0.292 0.000 1.095 405 W CA -0.197 57.309 57.345 0.268 0.000 1.738 405 W CB 0.664 30.236 29.460 0.187 0.000 1.091 405 W HN -0.202 nan 8.180 nan 0.000 0.574 406 T N 1.550 116.285 114.554 0.303 0.000 2.771 406 T HA 0.495 4.846 4.350 0.001 0.000 0.291 406 T C 0.444 174.870 174.700 -0.457 0.000 0.954 406 T CA -0.286 61.818 62.100 0.006 0.000 1.045 406 T CB 2.001 70.833 68.868 -0.059 0.000 0.917 406 T HN -0.010 nan 8.240 nan 0.000 0.484 407 A N 5.307 127.699 122.820 -0.713 0.000 2.483 407 A HA 0.361 4.682 4.320 0.001 0.000 0.238 407 A C -1.154 175.864 177.584 -0.943 0.000 1.070 407 A CA -1.142 50.118 52.037 -1.295 0.000 0.770 407 A CB -0.172 18.383 19.000 -0.742 0.000 1.008 407 A HN 0.526 nan 8.150 nan 0.000 0.497 408 P HA -0.256 nan 4.420 nan 0.000 0.214 408 P C 1.435 178.516 177.300 -0.366 0.000 1.169 408 P CA 1.841 64.543 63.100 -0.663 0.000 0.908 408 P CB -0.002 30.895 31.700 -1.338 0.000 0.791 409 E N -0.324 119.608 120.200 -0.446 0.000 2.209 409 E HA -0.154 4.197 4.350 0.001 0.000 0.196 409 E C 1.566 178.051 176.600 -0.192 0.000 0.993 409 E CA 1.653 57.955 56.400 -0.163 0.000 0.819 409 E CB -1.140 28.426 29.700 -0.224 0.000 0.745 409 E HN 0.197 nan 8.360 nan 0.000 0.477 410 S N 0.791 116.225 115.700 -0.443 0.000 2.406 410 S HA 0.104 4.574 4.470 0.001 0.000 0.224 410 S C 2.086 176.425 174.600 -0.435 0.000 1.030 410 S CA 0.437 58.244 58.200 -0.654 0.000 0.958 410 S CB -0.094 62.433 63.200 -1.122 0.000 0.811 410 S HN 0.188 nan 8.310 nan 0.000 0.489 411 L N 0.938 121.943 121.223 -0.364 0.000 2.072 411 L HA -0.016 4.324 4.340 0.001 0.000 0.205 411 L C 2.716 179.446 176.870 -0.234 0.000 1.079 411 L CA 1.156 55.833 54.840 -0.272 0.000 0.752 411 L CB -0.553 41.375 42.059 -0.219 0.000 0.906 411 L HN 0.318 nan 8.230 nan 0.000 0.436 412 A N -0.569 122.040 122.820 -0.351 0.000 1.843 412 A HA -0.132 4.188 4.320 0.001 0.000 0.213 412 A C 1.496 178.695 177.584 -0.642 0.000 1.202 412 A CA 1.223 52.892 52.037 -0.612 0.000 0.607 412 A CB -0.546 18.003 19.000 -0.751 0.000 0.847 412 A HN 0.437 nan 8.150 nan 0.000 0.445 413 Y N -0.669 119.556 120.300 -0.125 0.000 2.584 413 Y HA 0.266 4.817 4.550 0.001 0.000 0.254 413 Y C 0.518 176.387 175.900 -0.052 0.000 1.177 413 Y CA -0.585 57.467 58.100 -0.080 0.000 1.216 413 Y CB -0.022 38.397 38.460 -0.068 0.000 1.172 413 Y HN 0.334 nan 8.280 nan 0.000 0.529 414 N N 0.969 119.692 118.700 0.039 0.000 2.725 414 N HA -0.227 4.513 4.740 0.001 0.000 0.249 414 N C -0.772 174.864 175.510 0.210 0.000 1.103 414 N CA 0.800 53.931 53.050 0.136 0.000 0.707 414 N CB -0.964 37.616 38.487 0.156 0.000 1.043 414 N HN 0.485 nan 8.380 nan 0.000 0.553 415 K N 0.435 120.854 120.400 0.030 0.000 2.263 415 K HA 0.285 4.605 4.320 0.001 0.000 0.282 415 K C -0.296 176.233 176.600 -0.118 0.000 1.089 415 K CA -0.091 56.213 56.287 0.028 0.000 0.907 415 K CB 0.364 32.846 32.500 -0.030 0.000 1.148 415 K HN -0.032 nan 8.250 nan 0.000 0.470 416 F N 1.328 121.286 119.950 0.014 0.000 2.421 416 F HA 0.303 4.830 4.527 0.001 0.000 0.337 416 F C 0.823 176.647 175.800 0.040 0.000 1.105 416 F CA -0.268 57.754 58.000 0.036 0.000 1.049 416 F CB 1.736 40.782 39.000 0.076 0.000 1.139 416 F HN 0.496 nan 8.300 nan 0.000 0.479 417 S N 3.133 118.924 115.700 0.152 0.000 2.688 417 S HA 0.406 4.876 4.470 0.001 0.000 0.275 417 S C 0.259 174.935 174.600 0.126 0.000 1.175 417 S CA -0.858 57.409 58.200 0.112 0.000 0.818 417 S CB 1.105 64.326 63.200 0.034 0.000 1.157 417 S HN 0.590 nan 8.310 nan 0.000 0.482 418 I N 0.971 121.599 120.570 0.098 0.000 2.567 418 I HA -0.067 4.104 4.170 0.001 0.000 0.257 418 I C 1.494 177.616 176.117 0.008 0.000 1.184 418 I CA 1.378 62.743 61.300 0.109 0.000 1.451 418 I CB -0.593 37.457 38.000 0.083 0.000 1.089 418 I HN 0.601 nan 8.210 nan 0.000 0.441 419 K N 0.712 121.101 120.400 -0.017 0.000 2.217 419 K HA -0.038 4.283 4.320 0.001 0.000 0.202 419 K C 2.130 178.752 176.600 0.036 0.000 1.051 419 K CA 1.373 57.633 56.287 -0.046 0.000 0.952 419 K CB -0.331 32.143 32.500 -0.044 0.000 0.736 419 K HN 0.492 nan 8.250 nan 0.000 0.453 420 S N 0.808 116.538 115.700 0.050 0.000 2.436 420 S HA -0.067 4.404 4.470 0.001 0.000 0.228 420 S C 1.398 176.148 174.600 0.250 0.000 1.014 420 S CA 0.741 58.985 58.200 0.075 0.000 0.950 420 S CB -0.018 63.112 63.200 -0.116 0.000 0.784 420 S HN 0.098 nan 8.310 nan 0.000 0.504 421 D N 1.794 122.355 120.400 0.268 0.000 2.144 421 D HA 0.007 4.647 4.640 0.001 0.000 0.200 421 D C 2.036 178.617 176.300 0.468 0.000 0.978 421 D CA 0.763 55.009 54.000 0.410 0.000 0.833 421 D CB -0.397 40.702 40.800 0.499 0.000 0.961 421 D HN 0.311 nan 8.370 nan 0.000 0.470 422 V N 0.912 120.909 119.914 0.139 0.000 2.490 422 V HA -0.179 3.941 4.120 0.001 0.000 0.250 422 V C 2.096 178.360 176.094 0.283 0.000 1.061 422 V CA 1.065 63.343 62.300 -0.037 0.000 1.064 422 V CB -0.363 31.220 31.823 -0.400 0.000 0.670 422 V HN 0.399 nan 8.190 nan 0.000 0.461 423 W N 1.184 122.586 121.300 0.170 0.000 2.381 423 W HA -0.134 4.526 4.660 0.001 0.000 0.301 423 W C 2.380 179.134 176.519 0.392 0.000 1.205 423 W CA 1.849 59.363 57.345 0.283 0.000 1.285 423 W CB -0.352 29.221 29.460 0.187 0.000 1.133 423 W HN 0.288 nan 8.180 nan 0.000 0.521 424 A N 0.193 123.417 122.820 0.673 0.000 1.972 424 A HA -0.212 4.108 4.320 0.001 0.000 0.219 424 A C 1.872 179.757 177.584 0.503 0.000 1.169 424 A CA 1.476 53.887 52.037 0.624 0.000 0.635 424 A CB -1.497 17.837 19.000 0.555 0.000 0.810 424 A HN 0.362 nan 8.150 nan 0.000 0.446 425 F N 1.228 121.387 119.950 0.348 0.000 2.171 425 F HA 0.004 4.531 4.527 0.001 0.000 0.300 425 F C 2.231 178.135 175.800 0.172 0.000 1.090 425 F CA 1.312 59.476 58.000 0.273 0.000 1.293 425 F CB -0.654 38.592 39.000 0.410 0.000 1.013 425 F HN 0.195 nan 8.300 nan 0.000 0.486 426 G N 0.067 108.903 108.800 0.060 0.000 2.418 426 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 426 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 426 G C 1.743 176.630 174.900 -0.022 0.000 1.158 426 G CA 1.249 46.153 45.100 -0.326 0.000 0.771 426 G HN 0.334 nan 8.290 nan 0.000 0.545 427 V N 0.803 120.903 119.914 0.311 0.000 2.343 427 V HA -0.134 3.987 4.120 0.001 0.000 0.247 427 V C 2.675 178.878 176.094 0.182 0.000 1.051 427 V CA 1.544 63.986 62.300 0.237 0.000 1.036 427 V CB -0.498 31.289 31.823 -0.061 0.000 0.654 427 V HN 0.345 nan 8.190 nan 0.000 0.451 428 L N -0.280 121.035 121.223 0.153 0.000 2.079 428 L HA -0.146 4.194 4.340 0.001 0.000 0.210 428 L C 2.170 178.989 176.870 -0.085 0.000 1.081 428 L CA 1.796 56.692 54.840 0.094 0.000 0.752 428 L CB -0.687 41.383 42.059 0.018 0.000 0.896 428 L HN 0.210 nan 8.230 nan 0.000 0.433 429 L N -2.245 118.811 121.223 -0.278 0.000 2.046 429 L HA -0.259 4.081 4.340 0.001 0.000 0.208 429 L C 2.393 179.232 176.870 -0.051 0.000 1.077 429 L CA 1.704 56.391 54.840 -0.255 0.000 0.747 429 L CB -0.629 41.252 42.059 -0.296 0.000 0.896 429 L HN 0.487 nan 8.230 nan 0.000 0.432 430 W N 1.245 122.485 121.300 -0.101 0.000 2.358 430 W HA -0.192 4.468 4.660 0.001 0.000 0.303 430 W C 2.441 178.928 176.519 -0.054 0.000 1.208 430 W CA 1.610 58.936 57.345 -0.032 0.000 1.274 430 W CB 0.049 29.534 29.460 0.041 0.000 1.138 430 W HN 0.102 nan 8.180 nan 0.000 0.515 431 E N -0.063 120.282 120.200 0.243 0.000 2.110 431 E HA -0.245 4.105 4.350 0.001 0.000 0.193 431 E C 2.095 178.655 176.600 -0.067 0.000 0.988 431 E CA 1.732 58.223 56.400 0.152 0.000 0.804 431 E CB -0.460 29.398 29.700 0.263 0.000 0.745 431 E HN 0.378 nan 8.360 nan 0.000 0.458 432 I N 1.129 121.633 120.570 -0.109 0.000 2.202 432 I HA -0.220 3.951 4.170 0.001 0.000 0.242 432 I C 2.571 178.466 176.117 -0.371 0.000 1.091 432 I CA 0.848 62.023 61.300 -0.208 0.000 1.368 432 I CB -0.342 37.547 38.000 -0.186 0.000 1.058 432 I HN 0.057 nan 8.210 nan 0.000 0.410 433 A N 0.512 123.126 122.820 -0.343 0.000 2.024 433 A HA -0.204 4.117 4.320 0.001 0.000 0.220 433 A C 2.125 179.431 177.584 -0.463 0.000 1.164 433 A CA 2.248 54.051 52.037 -0.390 0.000 0.643 433 A CB -0.980 17.828 19.000 -0.319 0.000 0.806 433 A HN 0.555 nan 8.150 nan 0.000 0.451 434 T N -6.891 107.357 114.554 -0.510 0.000 3.134 434 T HA 0.293 4.644 4.350 0.001 0.000 0.260 434 T C 0.234 174.874 174.700 -0.101 0.000 1.027 434 T CA 0.059 61.919 62.100 -0.400 0.000 0.913 434 T CB -0.634 67.794 68.868 -0.733 0.000 1.046 434 T HN 0.493 nan 8.240 nan 0.000 0.553 435 Y N 1.147 121.348 120.300 -0.165 0.000 3.589 435 Y HA -0.116 4.434 4.550 0.001 0.000 0.218 435 Y C 1.361 177.230 175.900 -0.052 0.000 1.234 435 Y CA 0.957 58.998 58.100 -0.099 0.000 1.576 435 Y CB -1.976 36.422 38.460 -0.103 0.000 1.487 435 Y HN 0.792 nan 8.280 nan 0.000 0.616 436 G N -0.758 108.071 108.800 0.047 0.000 2.164 436 G HA2 -0.263 3.698 3.960 0.001 0.000 0.212 436 G HA3 -0.263 3.698 3.960 0.001 0.000 0.212 436 G C 0.125 175.109 174.900 0.140 0.000 1.031 436 G CA -0.095 45.074 45.100 0.114 0.000 0.730 436 G HN 0.366 nan 8.290 nan 0.000 0.501 437 M N 0.726 120.391 119.600 0.109 0.000 2.247 437 M HA 0.387 4.867 4.480 0.001 0.000 0.326 437 M C 0.966 177.488 176.300 0.369 0.000 1.134 437 M CA -0.039 55.377 55.300 0.194 0.000 1.136 437 M CB 0.998 33.675 32.600 0.128 0.000 1.454 437 M HN 0.155 nan 8.290 nan 0.000 0.467 438 S N 2.319 118.204 115.700 0.309 0.000 2.565 438 S HA 0.295 4.765 4.470 0.001 0.000 0.276 438 S C -2.223 172.455 174.600 0.130 0.000 1.326 438 S CA -1.091 57.260 58.200 0.252 0.000 1.045 438 S CB 0.342 63.659 63.200 0.195 0.000 0.918 438 S HN 0.347 nan 8.310 nan 0.000 0.505 439 P HA 0.114 nan 4.420 nan 0.000 0.269 439 P C -0.849 176.177 177.300 -0.457 0.000 1.215 439 P CA -0.155 62.499 63.100 -0.743 0.000 0.780 439 P CB -0.065 31.075 31.700 -0.933 0.000 0.898 440 Y N -0.815 119.119 120.300 -0.610 0.000 2.980 440 Y HA -0.183 4.367 4.550 0.001 0.000 0.199 440 Y C -1.469 174.342 175.900 -0.148 0.000 1.319 440 Y CA -0.522 57.397 58.100 -0.303 0.000 0.877 440 Y CB -2.184 36.139 38.460 -0.228 0.000 1.259 440 Y HN 0.369 nan 8.280 nan 0.000 0.437 441 P HA 0.092 nan 4.420 nan 0.000 0.264 441 P C 1.237 178.578 177.300 0.067 0.000 1.193 441 P CA 1.621 64.762 63.100 0.069 0.000 0.763 441 P CB 1.353 33.125 31.700 0.121 0.000 0.810 442 G N 3.287 112.123 108.800 0.059 0.000 2.284 442 G HA2 -0.282 3.678 3.960 0.001 0.000 0.261 442 G HA3 -0.282 3.678 3.960 0.001 0.000 0.261 442 G C 0.270 175.184 174.900 0.024 0.000 0.997 442 G CA 0.006 45.130 45.100 0.042 0.000 0.621 442 G HN 0.555 nan 8.290 nan 0.000 0.534 443 I N 3.460 124.045 120.570 0.026 0.000 2.452 443 I HA 0.207 4.378 4.170 0.001 0.000 0.287 443 I C 0.386 176.491 176.117 -0.019 0.000 1.079 443 I CA -0.553 60.739 61.300 -0.012 0.000 1.387 443 I CB 0.566 38.555 38.000 -0.019 0.000 1.404 443 I HN 0.303 nan 8.210 nan 0.000 0.522 444 D N 6.932 127.316 120.400 -0.027 0.000 2.424 444 D HA -0.003 4.637 4.640 0.001 0.000 0.244 444 D C 0.997 177.276 176.300 -0.034 0.000 1.134 444 D CA -0.485 53.505 54.000 -0.016 0.000 0.881 444 D CB 1.491 42.285 40.800 -0.010 0.000 1.191 444 D HN 0.247 nan 8.370 nan 0.000 0.445 445 L N 2.752 123.967 121.223 -0.014 0.000 2.089 445 L HA -0.302 4.038 4.340 0.001 0.000 0.213 445 L C 2.718 179.575 176.870 -0.021 0.000 1.079 445 L CA 2.317 57.145 54.840 -0.019 0.000 0.758 445 L CB -1.544 40.530 42.059 0.024 0.000 0.891 445 L HN 0.640 nan 8.230 nan 0.000 0.433 446 S N -1.459 114.238 115.700 -0.005 0.000 2.442 446 S HA -0.188 4.283 4.470 0.001 0.000 0.236 446 S C 1.705 176.302 174.600 -0.006 0.000 1.007 446 S CA 0.909 59.111 58.200 0.002 0.000 0.965 446 S CB -0.362 62.840 63.200 0.004 0.000 0.773 446 S HN 0.601 nan 8.310 nan 0.000 0.504 447 Q N 0.307 120.085 119.800 -0.036 0.000 2.384 447 Q HA 0.226 4.566 4.340 0.001 0.000 0.207 447 Q C 2.158 178.108 176.000 -0.083 0.000 0.904 447 Q CA 0.304 56.075 55.803 -0.054 0.000 0.933 447 Q CB -0.134 28.555 28.738 -0.082 0.000 1.077 447 Q HN 0.494 nan 8.270 nan 0.000 0.522 448 V N 0.978 120.820 119.914 -0.120 0.000 2.231 448 V HA -0.335 3.785 4.120 0.001 0.000 0.248 448 V C 2.053 178.081 176.094 -0.111 0.000 1.054 448 V CA 2.313 64.481 62.300 -0.221 0.000 1.015 448 V CB -0.853 30.783 31.823 -0.312 0.000 0.638 448 V HN 0.305 nan 8.190 nan 0.000 0.444 449 Y N 1.089 121.319 120.300 -0.117 0.000 2.014 449 Y HA -0.329 4.222 4.550 0.001 0.000 0.272 449 Y C 2.676 178.590 175.900 0.022 0.000 1.164 449 Y CA 2.431 60.507 58.100 -0.040 0.000 1.114 449 Y CB -0.490 37.947 38.460 -0.039 0.000 0.961 449 Y HN 0.349 nan 8.280 nan 0.000 0.489 450 E N -0.008 120.257 120.200 0.107 0.000 2.114 450 E HA -0.287 4.064 4.350 0.001 0.000 0.199 450 E C 2.263 178.810 176.600 -0.088 0.000 1.008 450 E CA 1.778 58.184 56.400 0.010 0.000 0.810 450 E CB -0.471 29.252 29.700 0.038 0.000 0.739 450 E HN 0.519 nan 8.360 nan 0.000 0.456 451 L N 0.543 121.718 121.223 -0.080 0.000 2.012 451 L HA -0.230 4.111 4.340 0.001 0.000 0.210 451 L C 2.512 179.389 176.870 0.011 0.000 1.073 451 L CA 0.992 55.794 54.840 -0.062 0.000 0.748 451 L CB -0.361 41.623 42.059 -0.125 0.000 0.891 451 L HN 0.186 nan 8.230 nan 0.000 0.431 452 L N -0.505 120.713 121.223 -0.007 0.000 2.083 452 L HA -0.241 4.100 4.340 0.001 0.000 0.209 452 L C 2.574 179.447 176.870 0.005 0.000 1.083 452 L CA 1.375 56.280 54.840 0.108 0.000 0.752 452 L CB -0.515 41.631 42.059 0.144 0.000 0.899 452 L HN 0.356 nan 8.230 nan 0.000 0.433 453 E N 0.775 120.809 120.200 -0.277 0.000 2.204 453 E HA -0.204 4.146 4.350 0.001 0.000 0.195 453 E C 1.408 177.695 176.600 -0.522 0.000 0.990 453 E CA 0.992 56.924 56.400 -0.779 0.000 0.821 453 E CB 0.208 29.572 29.700 -0.560 0.000 0.750 453 E HN 0.384 nan 8.360 nan 0.000 0.477 454 K N 0.462 120.714 120.400 -0.248 0.000 2.469 454 K HA 0.020 4.341 4.320 0.001 0.000 0.201 454 K C -0.472 176.083 176.600 -0.076 0.000 1.028 454 K CA 0.357 56.552 56.287 -0.153 0.000 1.170 454 K CB 0.511 32.959 32.500 -0.086 0.000 0.874 454 K HN 0.094 nan 8.250 nan 0.000 0.507 455 D N -0.412 119.941 120.400 -0.079 0.000 3.090 455 D HA -0.237 4.403 4.640 0.001 0.000 0.215 455 D C -0.472 175.877 176.300 0.082 0.000 1.140 455 D CA 0.913 54.917 54.000 0.007 0.000 0.937 455 D CB -1.372 39.418 40.800 -0.018 0.000 1.108 455 D HN 0.348 nan 8.370 nan 0.000 0.420 456 Y N 1.481 121.776 120.300 -0.008 0.000 2.336 456 Y HA 0.385 4.935 4.550 0.001 0.000 0.331 456 Y C 0.541 176.463 175.900 0.036 0.000 1.211 456 Y CA 0.313 58.420 58.100 0.012 0.000 1.346 456 Y CB 0.590 39.046 38.460 -0.007 0.000 1.271 456 Y HN -0.149 nan 8.280 nan 0.000 0.538 457 R N 5.297 125.316 120.500 -0.802 0.000 2.707 457 R HA 0.314 4.654 4.340 0.001 0.000 0.272 457 R C -1.003 174.809 176.300 -0.812 0.000 1.011 457 R CA -1.103 54.642 56.100 -0.592 0.000 0.893 457 R CB 1.775 31.960 30.300 -0.191 0.000 1.233 457 R HN 0.860 nan 8.270 nan 0.000 0.464 458 M N 2.049 121.237 119.600 -0.687 0.000 2.252 458 M HA 0.009 4.489 4.480 0.001 0.000 0.333 458 M C 1.209 177.510 176.300 0.002 0.000 1.111 458 M CA 0.711 55.717 55.300 -0.490 0.000 1.140 458 M CB 0.330 32.391 32.600 -0.898 0.000 1.538 458 M HN 0.406 nan 8.290 nan 0.000 0.448 459 E N 3.964 124.205 120.200 0.068 0.000 2.349 459 E HA 0.150 4.501 4.350 0.001 0.000 0.262 459 E C -0.588 176.020 176.600 0.013 0.000 1.088 459 E CA -0.638 55.818 56.400 0.093 0.000 0.899 459 E CB 0.716 30.439 29.700 0.038 0.000 1.044 459 E HN 0.619 nan 8.360 nan 0.000 0.420 460 R N 2.536 122.657 120.500 -0.632 0.000 2.480 460 R HA 0.102 4.442 4.340 0.001 0.000 0.303 460 R C -2.025 174.084 176.300 -0.318 0.000 0.985 460 R CA -0.958 54.559 56.100 -0.973 0.000 1.051 460 R CB -0.019 29.512 30.300 -1.282 0.000 0.935 460 R HN 0.365 nan 8.270 nan 0.000 0.410 461 P HA -0.061 nan 4.420 nan 0.000 0.269 461 P C -1.050 176.141 177.300 -0.182 0.000 1.215 461 P CA -0.151 62.816 63.100 -0.221 0.000 0.780 461 P CB 0.548 31.976 31.700 -0.453 0.000 0.898 462 E N 1.447 121.567 120.200 -0.134 0.000 2.480 462 E HA 0.156 4.506 4.350 0.001 0.000 0.258 462 E C 1.015 177.564 176.600 -0.085 0.000 0.984 462 E CA 0.857 57.201 56.400 -0.093 0.000 0.930 462 E CB -0.661 29.002 29.700 -0.062 0.000 0.936 462 E HN 0.748 nan 8.360 nan 0.000 0.466 463 G N 3.328 112.086 108.800 -0.071 0.000 2.176 463 G HA2 -0.323 3.638 3.960 0.001 0.000 0.253 463 G HA3 -0.323 3.638 3.960 0.001 0.000 0.253 463 G C 0.283 175.147 174.900 -0.059 0.000 0.979 463 G CA 0.042 45.112 45.100 -0.050 0.000 0.641 463 G HN 0.737 nan 8.290 nan 0.000 0.530 464 C N 4.160 123.407 119.300 -0.089 0.000 2.566 464 C HA 0.599 5.059 4.460 0.001 0.000 0.393 464 C C -0.830 174.139 174.990 -0.036 0.000 1.309 464 C CA -1.780 57.194 59.018 -0.074 0.000 1.801 464 C CB 0.046 27.726 27.740 -0.101 0.000 2.493 464 C HN 0.471 nan 8.230 nan 0.000 0.575 465 P HA 0.015 nan 4.420 nan 0.000 0.266 465 P C 0.511 177.831 177.300 0.034 0.000 1.195 465 P CA 0.592 63.698 63.100 0.011 0.000 0.768 465 P CB 0.497 32.211 31.700 0.022 0.000 0.838 466 E N 2.728 122.946 120.200 0.030 0.000 2.097 466 E HA -0.235 4.115 4.350 0.001 0.000 0.196 466 E C 1.542 178.177 176.600 0.058 0.000 1.000 466 E CA 1.401 57.839 56.400 0.063 0.000 0.804 466 E CB -0.019 29.704 29.700 0.038 0.000 0.740 466 E HN 0.385 nan 8.360 nan 0.000 0.454 467 K N -0.108 120.301 120.400 0.014 0.000 2.097 467 K HA -0.124 4.197 4.320 0.001 0.000 0.206 467 K C 2.128 178.695 176.600 -0.055 0.000 1.049 467 K CA 1.262 57.531 56.287 -0.030 0.000 0.933 467 K CB 0.057 32.533 32.500 -0.040 0.000 0.717 467 K HN 0.079 nan 8.250 nan 0.000 0.442 468 V N 0.347 120.260 119.914 -0.002 0.000 2.307 468 V HA -0.252 3.868 4.120 0.001 0.000 0.245 468 V C 2.013 178.102 176.094 -0.008 0.000 1.045 468 V CA 1.601 63.906 62.300 0.007 0.000 1.024 468 V CB -0.564 31.317 31.823 0.096 0.000 0.651 468 V HN 0.263 nan 8.190 nan 0.000 0.449 469 Y N 1.148 121.394 120.300 -0.090 0.000 2.207 469 Y HA -0.256 4.294 4.550 0.001 0.000 0.287 469 Y C 2.630 178.442 175.900 -0.146 0.000 1.156 469 Y CA 2.092 60.127 58.100 -0.109 0.000 1.182 469 Y CB -0.281 38.147 38.460 -0.054 0.000 0.979 469 Y HN 0.392 nan 8.280 nan 0.000 0.521 470 E N -0.606 119.508 120.200 -0.143 0.000 2.118 470 E HA -0.239 4.112 4.350 0.001 0.000 0.195 470 E C 2.042 178.471 176.600 -0.286 0.000 0.992 470 E CA 1.242 57.512 56.400 -0.216 0.000 0.804 470 E CB -0.299 29.336 29.700 -0.109 0.000 0.741 470 E HN 0.451 nan 8.360 nan 0.000 0.458 471 L N 0.379 121.443 121.223 -0.265 0.000 2.109 471 L HA -0.086 4.254 4.340 0.001 0.000 0.207 471 L C 2.290 178.922 176.870 -0.396 0.000 1.086 471 L CA 1.402 56.078 54.840 -0.272 0.000 0.760 471 L CB -0.298 41.610 42.059 -0.251 0.000 0.910 471 L HN 0.233 nan 8.230 nan 0.000 0.437 472 M N -1.341 117.929 119.600 -0.550 0.000 2.065 472 M HA -0.238 4.243 4.480 0.001 0.000 0.259 472 M C 2.277 177.789 176.300 -1.315 0.000 1.069 472 M CA 1.585 56.252 55.300 -1.056 0.000 1.110 472 M CB -0.312 31.652 32.600 -1.060 0.000 1.328 472 M HN 0.126 nan 8.290 nan 0.000 0.405 473 R N 0.018 119.979 120.500 -0.898 0.000 2.127 473 R HA -0.074 4.267 4.340 0.001 0.000 0.238 473 R C 2.110 178.227 176.300 -0.305 0.000 1.134 473 R CA 1.651 57.452 56.100 -0.498 0.000 0.975 473 R CB -1.323 28.711 30.300 -0.443 0.000 0.865 473 R HN 0.457 nan 8.270 nan 0.000 0.447 474 A N 0.196 122.828 122.820 -0.314 0.000 1.929 474 A HA -0.117 4.204 4.320 0.001 0.000 0.216 474 A C 2.483 179.966 177.584 -0.167 0.000 1.176 474 A CA 1.231 53.159 52.037 -0.181 0.000 0.628 474 A CB -0.652 18.251 19.000 -0.161 0.000 0.816 474 A HN 0.382 nan 8.150 nan 0.000 0.444 475 C N -2.126 116.989 119.300 -0.308 0.000 2.432 475 C HA -0.065 4.396 4.460 0.001 0.000 0.282 475 C C 1.437 176.330 174.990 -0.162 0.000 1.388 475 C CA -0.204 58.668 59.018 -0.243 0.000 1.777 475 C CB -1.415 26.119 27.740 -0.344 0.000 1.882 475 C HN 0.810 nan 8.230 nan 0.000 0.520 476 W N 0.796 121.883 121.300 -0.355 0.000 3.305 476 W HA 0.285 4.945 4.660 0.001 0.000 0.392 476 W C 0.480 176.993 176.519 -0.010 0.000 1.121 476 W CA -0.517 56.457 57.345 -0.618 0.000 1.909 476 W CB -1.117 27.815 29.460 -0.880 0.000 1.065 476 W HN 0.367 nan 8.180 nan 0.000 0.714 477 Q N 0.453 120.411 119.800 0.265 0.000 2.300 477 Q HA -0.124 4.216 4.340 0.001 0.000 0.280 477 Q C 1.495 177.742 176.000 0.412 0.000 1.033 477 Q CA 0.177 56.147 55.803 0.278 0.000 0.903 477 Q CB 0.815 29.646 28.738 0.155 0.000 1.195 477 Q HN 0.365 nan 8.270 nan 0.000 0.386 478 W N 4.169 125.604 121.300 0.224 0.000 2.321 478 W HA -0.231 4.429 4.660 0.001 0.000 0.306 478 W C 0.257 176.837 176.519 0.101 0.000 1.217 478 W CA 1.369 58.813 57.345 0.166 0.000 1.257 478 W CB 0.254 29.760 29.460 0.078 0.000 1.145 478 W HN 0.622 nan 8.180 nan 0.000 0.509 479 N N 1.016 119.828 118.700 0.187 0.000 2.419 479 N HA 0.104 4.844 4.740 0.001 0.000 0.264 479 N C -1.310 174.212 175.510 0.020 0.000 1.031 479 N CA -1.772 51.308 53.050 0.051 0.000 0.951 479 N CB 1.343 39.903 38.487 0.122 0.000 1.101 479 N HN -0.198 nan 8.380 nan 0.000 0.488 480 P HA -0.177 nan 4.420 nan 0.000 0.216 480 P C 0.826 178.118 177.300 -0.013 0.000 1.154 480 P CA 1.318 64.403 63.100 -0.026 0.000 0.865 480 P CB 0.188 31.845 31.700 -0.073 0.000 0.789 481 S N -0.214 115.477 115.700 -0.016 0.000 2.440 481 S HA -0.120 4.350 4.470 0.001 0.000 0.238 481 S C 1.417 176.016 174.600 -0.002 0.000 1.010 481 S CA 1.267 59.459 58.200 -0.013 0.000 0.972 481 S CB -0.775 62.419 63.200 -0.011 0.000 0.774 481 S HN 0.286 nan 8.310 nan 0.000 0.501 482 D N 0.723 121.133 120.400 0.018 0.000 2.347 482 D HA 0.054 4.695 4.640 0.001 0.000 0.213 482 D C 0.613 176.921 176.300 0.012 0.000 0.985 482 D CA 0.316 54.331 54.000 0.024 0.000 0.879 482 D CB 0.160 40.992 40.800 0.054 0.000 0.919 482 D HN 0.365 nan 8.370 nan 0.000 0.526 483 R N 1.909 122.414 120.500 0.009 0.000 2.441 483 R HA 0.230 4.570 4.340 0.001 0.000 0.284 483 R C -2.154 174.110 176.300 -0.059 0.000 1.070 483 R CA -1.313 54.778 56.100 -0.014 0.000 1.047 483 R CB 0.404 30.709 30.300 0.009 0.000 1.016 483 R HN 0.009 nan 8.270 nan 0.000 0.477 484 P HA -0.035 nan 4.420 nan 0.000 0.269 484 P C -0.524 176.689 177.300 -0.144 0.000 1.215 484 P CA -0.212 62.835 63.100 -0.088 0.000 0.780 484 P CB 0.951 32.604 31.700 -0.079 0.000 0.898 485 S N 1.001 116.633 115.700 -0.112 0.000 2.632 485 S HA 0.247 4.718 4.470 0.001 0.000 0.267 485 S C 1.129 175.668 174.600 -0.102 0.000 1.276 485 S CA -0.480 57.633 58.200 -0.144 0.000 0.998 485 S CB 0.048 63.215 63.200 -0.056 0.000 0.953 485 S HN 0.360 nan 8.310 nan 0.000 0.547 486 F N 0.575 120.499 119.950 -0.044 0.000 2.216 486 F HA -0.036 4.491 4.527 0.001 0.000 0.300 486 F C 2.801 178.588 175.800 -0.022 0.000 1.085 486 F CA 0.841 58.790 58.000 -0.085 0.000 1.326 486 F CB -0.492 38.437 39.000 -0.119 0.000 1.027 486 F HN 0.782 nan 8.300 nan 0.000 0.497 487 A N 0.364 123.290 122.820 0.176 0.000 1.908 487 A HA -0.230 4.091 4.320 0.001 0.000 0.218 487 A C 2.005 179.673 177.584 0.140 0.000 1.181 487 A CA 1.938 54.063 52.037 0.147 0.000 0.627 487 A CB -0.678 18.379 19.000 0.095 0.000 0.818 487 A HN 0.439 nan 8.150 nan 0.000 0.445 488 E N -0.381 119.869 120.200 0.083 0.000 2.106 488 E HA -0.102 4.248 4.350 0.001 0.000 0.192 488 E C 1.903 178.528 176.600 0.041 0.000 0.984 488 E CA 1.078 57.503 56.400 0.041 0.000 0.806 488 E CB -0.278 29.422 29.700 0.000 0.000 0.750 488 E HN 0.700 nan 8.360 nan 0.000 0.458 489 I N 0.734 121.351 120.570 0.078 0.000 2.179 489 I HA -0.274 3.897 4.170 0.001 0.000 0.242 489 I C 2.619 178.850 176.117 0.190 0.000 1.088 489 I CA 1.340 62.696 61.300 0.093 0.000 1.357 489 I CB -0.320 37.773 38.000 0.154 0.000 1.051 489 I HN 0.152 nan 8.210 nan 0.000 0.409 490 H N 0.954 120.106 119.070 0.138 0.000 2.319 490 H HA -0.259 4.297 4.556 0.001 0.000 0.299 490 H C 2.199 177.617 175.328 0.150 0.000 1.092 490 H CA 2.261 58.408 56.048 0.165 0.000 1.302 490 H CB -0.168 29.644 29.762 0.084 0.000 1.373 490 H HN 0.194 nan 8.280 nan 0.000 0.497 491 Q N 0.242 120.065 119.800 0.038 0.000 2.062 491 Q HA -0.203 4.138 4.340 0.001 0.000 0.209 491 Q C 2.458 178.423 176.000 -0.058 0.000 0.996 491 Q CA 2.458 58.243 55.803 -0.029 0.000 0.859 491 Q CB -0.831 27.920 28.738 0.021 0.000 0.920 491 Q HN 0.590 nan 8.270 nan 0.000 0.415 492 A N -0.761 122.016 122.820 -0.072 0.000 1.908 492 A HA -0.178 4.143 4.320 0.001 0.000 0.218 492 A C 1.916 179.412 177.584 -0.148 0.000 1.181 492 A CA 1.631 53.581 52.037 -0.145 0.000 0.627 492 A CB -0.946 17.904 19.000 -0.250 0.000 0.818 492 A HN 0.488 nan 8.150 nan 0.000 0.445 493 F N 0.137 120.076 119.950 -0.018 0.000 2.113 493 F HA -0.081 4.447 4.527 0.001 0.000 0.297 493 F C 2.401 178.204 175.800 0.006 0.000 1.103 493 F CA 1.500 59.507 58.000 0.012 0.000 1.248 493 F CB -0.670 38.348 39.000 0.030 0.000 0.999 493 F HN 0.324 nan 8.300 nan 0.000 0.475 494 E N -0.385 119.850 120.200 0.058 0.000 2.048 494 E HA -0.251 4.100 4.350 0.001 0.000 0.202 494 E C 2.120 178.793 176.600 0.122 0.000 1.021 494 E CA 2.247 58.663 56.400 0.028 0.000 0.825 494 E CB -0.568 29.061 29.700 -0.118 0.000 0.756 494 E HN 0.312 nan 8.360 nan 0.000 0.454 495 T N 1.312 115.902 114.554 0.060 0.000 2.597 495 T HA -0.256 4.095 4.350 0.001 0.000 0.267 495 T C 1.962 176.711 174.700 0.081 0.000 1.053 495 T CA 1.887 64.018 62.100 0.052 0.000 1.165 495 T CB -0.271 68.603 68.868 0.010 0.000 0.863 495 T HN 0.156 nan 8.240 nan 0.000 0.427 496 M N -0.211 119.447 119.600 0.097 0.000 2.065 496 M HA -0.032 4.449 4.480 0.001 0.000 0.259 496 M C 2.161 178.554 176.300 0.155 0.000 1.071 496 M CA 1.823 57.189 55.300 0.109 0.000 1.109 496 M CB -0.637 32.042 32.600 0.131 0.000 1.313 496 M HN 0.223 nan 8.290 nan 0.000 0.408 497 F N 1.511 121.527 119.950 0.109 0.000 2.065 497 F HA -0.318 4.210 4.527 0.001 0.000 0.298 497 F C 2.635 178.468 175.800 0.055 0.000 1.112 497 F CA 1.750 59.810 58.000 0.100 0.000 1.212 497 F CB -0.269 38.811 39.000 0.133 0.000 0.975 497 F HN 0.142 nan 8.300 nan 0.000 0.476 498 Q N 0.435 120.330 119.800 0.158 0.000 2.170 498 Q HA -0.178 4.162 4.340 0.001 0.000 0.203 498 Q C 2.393 178.349 176.000 -0.073 0.000 0.976 498 Q CA 1.960 57.776 55.803 0.022 0.000 0.858 498 Q CB -1.115 27.692 28.738 0.114 0.000 0.907 498 Q HN 0.765 nan 8.270 nan 0.000 0.433 499 E N 0.910 121.087 120.200 -0.038 0.000 2.072 499 E HA -0.085 4.265 4.350 0.001 0.000 0.191 499 E C 2.120 178.667 176.600 -0.088 0.000 0.985 499 E CA 1.659 58.032 56.400 -0.045 0.000 0.801 499 E CB -0.804 28.887 29.700 -0.015 0.000 0.750 499 E HN 0.588 nan 8.360 nan 0.000 0.452 500 S N 0.237 115.858 115.700 -0.131 0.000 2.371 500 S HA 0.261 4.732 4.470 0.001 0.000 0.221 500 S C 2.705 177.164 174.600 -0.234 0.000 1.036 500 S CA 2.034 60.143 58.200 -0.152 0.000 0.965 500 S CB -0.553 62.571 63.200 -0.127 0.000 0.845 500 S HN 0.795 nan 8.310 nan 0.000 0.475 501 S N 0.607 116.046 115.700 -0.435 0.000 2.371 501 S HA 0.440 4.911 4.470 0.001 0.000 0.224 501 S C 1.614 176.062 174.600 -0.254 0.000 1.029 501 S CA 2.073 59.991 58.200 -0.471 0.000 0.978 501 S CB -1.359 61.248 63.200 -0.988 0.000 0.833 501 S HN 2.198 nan 8.310 nan 0.000 0.466 502 I N 0.000 120.449 120.570 -0.202 0.000 2.984 502 I HA 0.000 4.170 4.170 0.001 0.000 0.288 502 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 502 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494