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 2gqg_1_B DATA FIRST_RESID 223 DATA SEQUENCE GAMDPSSPNY DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT DATA SEQUENCE LKEDTMEVEE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN DATA SEQUENCE LLDYLRECNR QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG DATA SEQUENCE ENHLVKVADF GLSRLMTGDT XTAHAGAKFP IKWTAPESLA YNKFSIKSDV DATA SEQUENCE WAFGVLLWEI ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM DATA SEQUENCE RACWQWNPSD RPSFAEIHQA FETMFQE 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 223 G HA2 0.000 nan 3.960 nan 0.000 0.244 223 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 223 G C 0.000 174.938 174.900 0.063 0.000 0.946 223 G CA 0.000 45.124 45.100 0.041 0.000 0.502 224 A N 2.865 125.719 122.820 0.057 0.000 1.940 224 A HA -0.006 4.314 4.320 0.000 0.000 0.219 224 A C 2.349 179.999 177.584 0.111 0.000 1.176 224 A CA 1.875 53.952 52.037 0.067 0.000 0.631 224 A CB -0.275 18.740 19.000 0.025 0.000 0.814 224 A HN 0.605 nan 8.150 nan 0.000 0.446 225 M N 0.033 119.691 119.600 0.097 0.000 2.476 225 M HA 0.011 4.491 4.480 0.000 0.000 0.262 225 M C 0.403 176.866 176.300 0.272 0.000 1.079 225 M CA 0.247 55.628 55.300 0.135 0.000 1.104 225 M CB -1.524 31.123 32.600 0.079 0.000 1.409 225 M HN 0.460 nan 8.290 nan 0.000 0.467 226 D N 1.851 122.370 120.400 0.197 0.000 2.304 226 D HA 0.111 4.751 4.640 0.000 0.000 0.250 226 D C -1.536 174.788 176.300 0.039 0.000 1.107 226 D CA -1.800 52.264 54.000 0.106 0.000 0.885 226 D CB 1.559 42.383 40.800 0.041 0.000 1.192 226 D HN -0.047 nan 8.370 nan 0.000 0.436 227 P HA -0.103 nan 4.420 nan 0.000 0.225 227 P C 0.640 177.749 177.300 -0.317 0.000 1.148 227 P CA 0.659 63.306 63.100 -0.755 0.000 0.779 227 P CB 0.283 31.588 31.700 -0.658 0.000 0.780 228 S N -0.350 115.265 115.700 -0.142 0.000 2.414 228 S HA -0.037 4.433 4.470 0.000 0.000 0.227 228 S C 1.282 175.872 174.600 -0.016 0.000 1.022 228 S CA 0.176 58.334 58.200 -0.069 0.000 0.958 228 S CB -0.677 62.497 63.200 -0.043 0.000 0.797 228 S HN 0.256 nan 8.310 nan 0.000 0.493 229 S N 2.446 118.160 115.700 0.024 0.000 2.552 229 S HA 0.087 4.557 4.470 0.000 0.000 0.289 229 S C -1.846 172.808 174.600 0.091 0.000 1.304 229 S CA -1.168 57.073 58.200 0.068 0.000 1.063 229 S CB 0.718 63.983 63.200 0.108 0.000 0.848 229 S HN 0.007 nan 8.310 nan 0.000 0.499 230 P HA 0.049 nan 4.420 nan 0.000 0.223 230 P C 0.416 177.764 177.300 0.080 0.000 1.151 230 P CA 0.672 63.810 63.100 0.064 0.000 0.787 230 P CB 0.093 31.817 31.700 0.041 0.000 0.788 231 N N -1.764 116.986 118.700 0.082 0.000 2.314 231 N HA -0.006 4.734 4.740 0.000 0.000 0.200 231 N C 0.082 175.636 175.510 0.074 0.000 1.135 231 N CA -0.167 52.921 53.050 0.063 0.000 0.835 231 N CB -0.250 38.261 38.487 0.039 0.000 0.989 231 N HN 0.233 nan 8.380 nan 0.000 0.478 232 Y N 2.190 122.495 120.300 0.009 0.000 2.597 232 Y HA 0.037 4.587 4.550 -0.000 0.000 0.336 232 Y C -0.075 175.835 175.900 0.017 0.000 1.216 232 Y CA 0.283 58.388 58.100 0.008 0.000 1.463 232 Y CB 0.473 38.934 38.460 0.001 0.000 1.303 232 Y HN -0.056 nan 8.280 nan 0.000 0.576 233 D N 5.026 124.921 120.400 -0.842 0.000 2.616 233 D HA 0.109 4.749 4.640 0.000 0.000 0.238 233 D C 0.135 175.984 176.300 -0.751 0.000 1.354 233 D CA -0.600 53.094 54.000 -0.511 0.000 0.970 233 D CB 1.046 41.734 40.800 -0.187 0.000 1.369 233 D HN 0.714 nan 8.370 nan 0.000 0.585 234 K N 1.918 121.967 120.400 -0.586 0.000 2.218 234 K HA -0.136 4.184 4.320 0.000 0.000 0.205 234 K C 0.972 177.362 176.600 -0.350 0.000 1.046 234 K CA 0.975 57.015 56.287 -0.412 0.000 0.933 234 K CB -0.172 32.163 32.500 -0.275 0.000 0.728 234 K HN 0.366 nan 8.250 nan 0.000 0.454 235 W N 2.100 123.309 121.300 -0.151 0.000 2.800 235 W HA 0.096 4.756 4.660 -0.000 0.000 0.249 235 W C 0.311 176.754 176.519 -0.127 0.000 1.294 235 W CA -0.351 56.926 57.345 -0.113 0.000 1.402 235 W CB 0.211 29.605 29.460 -0.111 0.000 1.126 235 W HN -0.050 nan 8.180 nan 0.000 0.652 236 E N 1.686 121.887 120.200 0.001 0.000 2.257 236 E HA 0.153 4.503 4.350 0.000 0.000 0.278 236 E C 0.062 176.649 176.600 -0.022 0.000 1.049 236 E CA 0.215 56.592 56.400 -0.038 0.000 0.876 236 E CB 0.300 29.936 29.700 -0.107 0.000 1.035 236 E HN 0.224 nan 8.360 nan 0.000 0.419 237 M N 0.597 120.201 119.600 0.006 0.000 2.619 237 M HA 0.488 4.968 4.480 0.000 0.000 0.297 237 M C -0.309 176.011 176.300 0.033 0.000 1.229 237 M CA -1.017 54.301 55.300 0.031 0.000 0.860 237 M CB 2.054 34.681 32.600 0.044 0.000 1.741 237 M HN -0.128 nan 8.290 nan 0.000 0.462 238 E N 1.835 122.065 120.200 0.051 0.000 2.376 238 E HA 0.144 4.494 4.350 0.000 0.000 0.266 238 E C 0.298 176.935 176.600 0.061 0.000 1.009 238 E CA 0.086 56.513 56.400 0.045 0.000 0.902 238 E CB 1.068 30.797 29.700 0.049 0.000 0.972 238 E HN 0.694 nan 8.360 nan 0.000 0.439 239 R N 1.173 121.703 120.500 0.050 0.000 2.083 239 R HA -0.155 4.185 4.340 0.000 0.000 0.237 239 R C 2.171 178.529 176.300 0.097 0.000 1.137 239 R CA 2.165 58.321 56.100 0.092 0.000 0.951 239 R CB -0.618 29.700 30.300 0.031 0.000 0.851 239 R HN 0.679 nan 8.270 nan 0.000 0.434 240 T N -1.096 113.496 114.554 0.063 0.000 2.792 240 T HA -0.198 4.152 4.350 0.000 0.000 0.268 240 T C 1.171 175.917 174.700 0.077 0.000 1.059 240 T CA 1.936 64.071 62.100 0.057 0.000 1.136 240 T CB -0.427 68.464 68.868 0.037 0.000 0.846 240 T HN 0.178 nan 8.240 nan 0.000 0.489 241 D N 0.584 121.046 120.400 0.103 0.000 2.350 241 D HA 0.205 4.845 4.640 0.000 0.000 0.216 241 D C 0.314 176.742 176.300 0.212 0.000 0.968 241 D CA 0.626 54.725 54.000 0.165 0.000 0.894 241 D CB -0.072 40.870 40.800 0.238 0.000 0.909 241 D HN 0.533 nan 8.370 nan 0.000 0.520 242 I N -0.210 120.439 120.570 0.132 0.000 2.509 242 I HA 0.183 4.353 4.170 0.000 0.000 0.293 242 I C -0.412 175.741 176.117 0.060 0.000 1.020 242 I CA -0.506 60.852 61.300 0.097 0.000 1.088 242 I CB 2.382 40.395 38.000 0.021 0.000 1.267 242 I HN -0.352 nan 8.210 nan 0.000 0.430 243 T N 6.664 121.240 114.554 0.036 0.000 2.801 243 T HA 0.395 4.745 4.350 0.000 0.000 0.306 243 T C 0.350 175.023 174.700 -0.044 0.000 1.020 243 T CA -0.608 61.494 62.100 0.002 0.000 0.948 243 T CB 0.439 69.309 68.868 0.003 0.000 0.962 243 T HN 0.273 nan 8.240 nan 0.000 0.465 244 M N 3.110 122.671 119.600 -0.066 0.000 2.167 244 M HA 0.353 4.833 4.480 0.000 0.000 0.300 244 M C 0.722 176.944 176.300 -0.130 0.000 1.171 244 M CA 0.319 55.546 55.300 -0.121 0.000 1.171 244 M CB 0.229 32.732 32.600 -0.162 0.000 1.396 244 M HN 0.483 nan 8.290 nan 0.000 0.466 245 K N 0.108 120.428 120.400 -0.133 0.000 1.785 245 K HA 0.413 4.733 4.320 0.000 0.000 0.302 245 K C -0.383 176.081 176.600 -0.227 0.000 0.913 245 K CA -0.523 55.590 56.287 -0.291 0.000 0.566 245 K CB 0.035 32.369 32.500 -0.277 0.000 3.296 245 K HN 0.569 nan 8.250 nan 0.000 1.168 246 H N 2.205 121.345 119.070 0.117 0.000 2.463 246 H HA 0.216 4.772 4.556 -0.000 0.000 0.332 246 H C -0.067 175.303 175.328 0.070 0.000 1.127 246 H CA -0.563 55.557 56.048 0.120 0.000 1.238 246 H CB 1.250 31.039 29.762 0.045 0.000 1.478 246 H HN 0.304 nan 8.280 nan 0.000 0.499 247 K N 2.127 122.518 120.400 -0.014 0.000 2.350 247 K HA 0.132 4.452 4.320 0.000 0.000 0.279 247 K C 0.149 176.641 176.600 -0.180 0.000 1.027 247 K CA -0.271 55.707 56.287 -0.516 0.000 0.969 247 K CB 0.669 32.531 32.500 -1.064 0.000 0.954 247 K HN 0.502 nan 8.250 nan 0.000 0.474 248 L N 2.857 124.009 121.223 -0.117 0.000 2.591 248 L HA 0.095 4.435 4.340 0.000 0.000 0.228 248 L C 1.605 178.467 176.870 -0.015 0.000 1.133 248 L CA -0.022 54.826 54.840 0.012 0.000 0.880 248 L CB -0.412 41.720 42.059 0.123 0.000 1.033 248 L HN 1.041 nan 8.230 nan 0.000 0.450 249 G N 0.288 109.025 108.800 -0.105 0.000 2.190 249 G HA2 0.153 4.113 3.960 0.000 0.000 0.295 249 G HA3 0.153 4.113 3.960 0.000 0.000 0.295 249 G C 1.153 176.021 174.900 -0.054 0.000 1.507 249 G CA 0.499 45.553 45.100 -0.076 0.000 1.034 249 G HN 0.421 nan 8.290 nan 0.000 0.483 250 G N -2.238 106.528 108.800 -0.056 0.000 2.168 250 G HA2 0.057 4.017 3.960 0.000 0.000 0.263 250 G HA3 0.057 4.017 3.960 0.000 0.000 0.263 250 G C 0.934 175.805 174.900 -0.048 0.000 0.977 250 G CA 1.348 46.423 45.100 -0.042 0.000 0.659 250 G HN 1.535 nan 8.290 nan 0.000 0.533 251 G N -1.885 106.875 108.800 -0.067 0.000 3.434 251 G HA2 0.512 4.472 3.960 0.000 0.000 0.192 251 G HA3 0.512 4.472 3.960 0.000 0.000 0.192 251 G C 0.824 175.643 174.900 -0.134 0.000 1.704 251 G CA 1.087 46.116 45.100 -0.119 0.000 0.936 251 G HN 0.282 nan 8.290 nan 0.000 0.623 252 Q N -1.525 118.139 119.800 -0.227 0.000 2.215 252 Q HA 0.150 4.490 4.340 0.000 0.000 0.257 252 Q C 2.004 177.953 176.000 -0.085 0.000 0.792 252 Q CA -0.055 55.646 55.803 -0.169 0.000 0.958 252 Q CB 0.432 29.044 28.738 -0.210 0.000 1.158 252 Q HN 0.542 nan 8.270 nan 0.000 0.490 253 Y N 1.405 121.695 120.300 -0.016 0.000 2.114 253 Y HA -0.078 4.472 4.550 -0.000 0.000 0.282 253 Y C 1.892 177.806 175.900 0.023 0.000 1.165 253 Y CA 1.641 59.739 58.100 -0.004 0.000 1.148 253 Y CB -0.534 37.927 38.460 0.002 0.000 0.972 253 Y HN 0.265 nan 8.280 nan 0.000 0.504 254 G N -0.983 107.924 108.800 0.178 0.000 2.130 254 G HA2 -0.139 3.821 3.960 0.000 0.000 0.151 254 G HA3 -0.139 3.821 3.960 0.000 0.000 0.151 254 G C -1.062 173.906 174.900 0.114 0.000 1.173 254 G CA -0.585 44.590 45.100 0.125 0.000 1.278 254 G HN 0.014 nan 8.290 nan 0.000 0.479 255 E N 1.084 121.381 120.200 0.162 0.000 1.892 255 E HA 0.534 4.884 4.350 0.000 0.000 0.271 255 E C -0.162 176.602 176.600 0.274 0.000 1.146 255 E CA -0.039 56.494 56.400 0.222 0.000 1.096 255 E CB 1.094 30.977 29.700 0.305 0.000 1.155 255 E HN 0.522 nan 8.360 nan 0.000 0.458 256 V N 3.089 123.057 119.914 0.089 0.000 2.459 256 V HA 0.450 4.570 4.120 0.000 0.000 0.295 256 V C -0.688 175.380 176.094 -0.044 0.000 1.029 256 V CA -0.856 61.522 62.300 0.130 0.000 0.874 256 V CB 0.523 32.426 31.823 0.134 0.000 0.985 256 V HN 0.389 nan 8.190 nan 0.000 0.438 257 Y N 1.110 121.420 120.300 0.016 0.000 2.576 257 Y HA 0.508 5.058 4.550 0.000 0.000 0.346 257 Y C 0.142 176.022 175.900 -0.034 0.000 1.018 257 Y CA -1.188 56.907 58.100 -0.009 0.000 1.050 257 Y CB 1.609 40.029 38.460 -0.065 0.000 1.280 257 Y HN 0.673 nan 8.280 nan 0.000 0.474 258 E N 0.820 121.074 120.200 0.090 0.000 2.266 258 E HA 0.654 5.004 4.350 0.000 0.000 0.277 258 E C -0.547 175.993 176.600 -0.100 0.000 1.018 258 E CA -0.410 55.938 56.400 -0.086 0.000 0.840 258 E CB 1.096 30.667 29.700 -0.214 0.000 1.082 258 E HN 0.877 nan 8.360 nan 0.000 0.395 259 G N 1.356 110.070 108.800 -0.143 0.000 2.727 259 G HA2 0.505 4.465 3.960 0.000 0.000 0.289 259 G HA3 0.505 4.465 3.960 0.000 0.000 0.289 259 G C -1.504 173.350 174.900 -0.077 0.000 1.418 259 G CA -0.569 44.466 45.100 -0.109 0.000 0.818 259 G HN 0.427 nan 8.290 nan 0.000 0.486 260 V N 0.145 120.049 119.914 -0.017 0.000 2.483 260 V HA 0.370 4.490 4.120 0.000 0.000 0.297 260 V C -1.108 175.090 176.094 0.174 0.000 1.027 260 V CA -0.765 61.571 62.300 0.059 0.000 0.855 260 V CB 1.918 33.760 31.823 0.031 0.000 0.995 260 V HN 0.698 nan 8.190 nan 0.000 0.424 261 W N 5.597 126.908 121.300 0.019 0.000 2.497 261 W HA 0.341 5.001 4.660 -0.000 0.000 0.354 261 W C 1.227 177.756 176.519 0.017 0.000 1.111 261 W CA -1.182 56.184 57.345 0.035 0.000 1.510 261 W CB -0.001 29.525 29.460 0.110 0.000 1.466 261 W HN 0.726 nan 8.180 nan 0.000 0.409 262 K N 3.216 123.745 120.400 0.215 0.000 2.023 262 K HA -0.334 3.986 4.320 0.000 0.000 0.227 262 K C 1.871 178.414 176.600 -0.094 0.000 1.054 262 K CA 2.912 59.227 56.287 0.046 0.000 0.977 262 K CB -0.306 32.219 32.500 0.042 0.000 0.733 262 K HN 0.433 nan 8.250 nan 0.000 0.451 263 K N -0.228 120.005 120.400 -0.278 0.000 2.589 263 K HA -0.168 4.152 4.320 0.000 0.000 0.195 263 K C 0.811 177.100 176.600 -0.519 0.000 1.040 263 K CA 1.591 57.603 56.287 -0.459 0.000 0.950 263 K CB -0.061 32.037 32.500 -0.670 0.000 0.781 263 K HN 0.454 nan 8.250 nan 0.000 0.486 264 Y N -0.862 119.246 120.300 -0.319 0.000 2.515 264 Y HA 0.115 4.665 4.550 0.000 0.000 0.267 264 Y C 0.166 176.004 175.900 -0.104 0.000 1.058 264 Y CA -0.578 57.362 58.100 -0.266 0.000 1.231 264 Y CB 1.253 39.462 38.460 -0.420 0.000 1.350 264 Y HN 0.056 nan 8.280 nan 0.000 0.554 265 S N 1.599 117.354 115.700 0.092 0.000 3.587 265 S HA -0.181 4.289 4.470 0.000 0.000 0.337 265 S C -0.409 174.253 174.600 0.103 0.000 1.119 265 S CA 0.456 58.702 58.200 0.076 0.000 0.976 265 S CB -1.397 61.830 63.200 0.044 0.000 0.922 265 S HN 0.333 nan 8.310 nan 0.000 0.503 266 L N 2.561 123.894 121.223 0.182 0.000 2.265 266 L HA 0.434 4.774 4.340 0.000 0.000 0.289 266 L C 0.432 177.423 176.870 0.202 0.000 1.033 266 L CA 0.216 55.176 54.840 0.201 0.000 0.814 266 L CB 0.927 43.158 42.059 0.287 0.000 1.203 266 L HN 0.169 nan 8.230 nan 0.000 0.423 267 T N 4.787 119.402 114.554 0.103 0.000 2.926 267 T HA 0.436 4.786 4.350 0.000 0.000 0.307 267 T C 0.225 174.959 174.700 0.057 0.000 1.059 267 T CA -0.021 62.078 62.100 -0.002 0.000 1.122 267 T CB 1.041 69.814 68.868 -0.158 0.000 0.972 267 T HN 0.605 nan 8.240 nan 0.000 0.545 268 V N -1.016 118.888 119.914 -0.017 0.000 3.182 268 V HA 0.995 5.115 4.120 0.000 0.000 0.308 268 V C -0.882 175.236 176.094 0.039 0.000 1.240 268 V CA -1.596 60.742 62.300 0.062 0.000 1.063 268 V CB 1.670 33.505 31.823 0.021 0.000 1.076 268 V HN 1.010 nan 8.190 nan 0.000 0.446 269 A N 0.692 123.579 122.820 0.112 0.000 2.318 269 A HA 0.898 5.218 4.320 0.000 0.000 0.324 269 A C -0.798 176.794 177.584 0.014 0.000 1.170 269 A CA -0.684 51.426 52.037 0.122 0.000 0.810 269 A CB 1.500 20.612 19.000 0.186 0.000 1.198 269 A HN 1.475 nan 8.150 nan 0.000 0.484 270 V N 2.677 122.591 119.914 0.000 0.000 2.483 270 V HA 0.408 4.528 4.120 0.000 0.000 0.297 270 V C -0.042 176.073 176.094 0.034 0.000 1.027 270 V CA -0.691 61.556 62.300 -0.088 0.000 0.855 270 V CB 1.654 33.272 31.823 -0.342 0.000 0.995 270 V HN 0.923 nan 8.190 nan 0.000 0.424 271 K N 2.998 123.452 120.400 0.090 0.000 2.213 271 K HA 0.638 4.958 4.320 0.000 0.000 0.270 271 K C -0.400 176.429 176.600 0.382 0.000 1.002 271 K CA -0.193 56.236 56.287 0.237 0.000 0.868 271 K CB 1.245 33.875 32.500 0.216 0.000 1.093 271 K HN 0.774 nan 8.250 nan 0.000 0.454 272 T N 3.411 118.166 114.554 0.334 0.000 2.940 272 T HA 0.375 4.725 4.350 0.000 0.000 0.288 272 T C -1.186 173.523 174.700 0.015 0.000 1.033 272 T CA -0.725 61.530 62.100 0.258 0.000 1.033 272 T CB 1.124 70.122 68.868 0.217 0.000 1.079 272 T HN 0.470 nan 8.240 nan 0.000 0.496 273 L N 2.227 123.263 121.223 -0.312 0.000 2.313 273 L HA 0.517 4.857 4.340 0.000 0.000 0.283 273 L C -0.231 176.498 176.870 -0.235 0.000 1.013 273 L CA -0.453 54.107 54.840 -0.466 0.000 0.816 273 L CB 0.723 42.177 42.059 -1.008 0.000 1.236 273 L HN 0.468 nan 8.230 nan 0.000 0.419 274 K N 3.317 123.643 120.400 -0.124 0.000 2.319 274 K HA 0.103 4.423 4.320 0.000 0.000 0.265 274 K C 0.713 177.238 176.600 -0.126 0.000 1.000 274 K CA -0.502 55.736 56.287 -0.081 0.000 0.943 274 K CB 0.674 33.157 32.500 -0.030 0.000 0.950 274 K HN 0.573 nan 8.250 nan 0.000 0.485 275 E N 1.811 121.944 120.200 -0.111 0.000 2.021 275 E HA -0.247 4.103 4.350 0.000 0.000 0.200 275 E C 1.287 177.825 176.600 -0.102 0.000 1.015 275 E CA 1.831 58.157 56.400 -0.125 0.000 0.824 275 E CB -0.138 29.504 29.700 -0.096 0.000 0.762 275 E HN 0.674 nan 8.360 nan 0.000 0.454 276 D N -0.924 119.436 120.400 -0.067 0.000 2.089 276 D HA -0.107 4.534 4.640 0.000 0.000 0.246 276 D C 1.446 177.722 176.300 -0.041 0.000 1.015 276 D CA 2.320 56.290 54.000 -0.048 0.000 0.917 276 D CB -0.402 40.379 40.800 -0.032 0.000 1.015 276 D HN 0.121 nan 8.370 nan 0.000 0.425 277 T N -1.148 113.391 114.554 -0.026 0.000 10.909 277 T HA -0.364 3.986 4.350 0.000 0.000 0.342 277 T C 0.688 175.385 174.700 -0.005 0.000 1.535 277 T CA 3.288 65.381 62.100 -0.012 0.000 1.971 277 T CB -1.524 67.338 68.868 -0.009 0.000 2.334 277 T HN 0.483 nan 8.240 nan 0.000 0.558 278 M N 1.502 121.103 119.600 0.001 0.000 2.644 278 M HA 0.713 5.193 4.480 0.000 0.000 0.316 278 M C 0.114 176.423 176.300 0.014 0.000 1.200 278 M CA -0.973 54.340 55.300 0.022 0.000 0.944 278 M CB 1.873 34.508 32.600 0.058 0.000 1.691 278 M HN 0.642 nan 8.290 nan 0.000 0.471 279 E N 0.810 121.029 120.200 0.032 0.000 2.374 279 E HA 0.201 4.551 4.350 0.000 0.000 0.260 279 E C 0.273 176.923 176.600 0.083 0.000 1.101 279 E CA -0.947 55.472 56.400 0.032 0.000 0.907 279 E CB 1.132 30.854 29.700 0.036 0.000 1.014 279 E HN 0.558 nan 8.360 nan 0.000 0.427 280 V N 1.640 121.605 119.914 0.085 0.000 2.380 280 V HA -0.297 3.823 4.120 0.000 0.000 0.251 280 V C 2.005 178.249 176.094 0.251 0.000 1.063 280 V CA 2.371 64.796 62.300 0.208 0.000 1.055 280 V CB -0.844 31.118 31.823 0.230 0.000 0.657 280 V HN 0.666 nan 8.190 nan 0.000 0.455 281 E N -0.150 120.144 120.200 0.157 0.000 2.070 281 E HA -0.201 4.149 4.350 0.000 0.000 0.197 281 E C 2.312 178.979 176.600 0.111 0.000 1.004 281 E CA 1.284 57.756 56.400 0.120 0.000 0.805 281 E CB -0.306 29.443 29.700 0.082 0.000 0.744 281 E HN 0.507 nan 8.360 nan 0.000 0.451 282 E N -0.707 119.563 120.200 0.117 0.000 2.208 282 E HA -0.101 4.249 4.350 0.000 0.000 0.193 282 E C 1.848 178.525 176.600 0.127 0.000 0.988 282 E CA 0.355 56.811 56.400 0.094 0.000 0.828 282 E CB -0.238 29.508 29.700 0.078 0.000 0.763 282 E HN 0.284 nan 8.360 nan 0.000 0.478 283 F N 0.556 120.539 119.950 0.055 0.000 2.234 283 F HA -0.105 4.423 4.527 0.000 0.000 0.296 283 F C 1.870 177.704 175.800 0.057 0.000 1.089 283 F CA 0.635 58.677 58.000 0.070 0.000 1.343 283 F CB 0.004 39.077 39.000 0.120 0.000 1.040 283 F HN -0.052 nan 8.300 nan 0.000 0.498 284 L N 0.742 122.044 121.223 0.132 0.000 2.109 284 L HA -0.118 4.222 4.340 0.000 0.000 0.207 284 L C 2.222 179.035 176.870 -0.096 0.000 1.086 284 L CA 1.606 56.440 54.840 -0.010 0.000 0.760 284 L CB -0.910 41.198 42.059 0.083 0.000 0.910 284 L HN 0.014 nan 8.230 nan 0.000 0.437 285 K N -0.636 119.735 120.400 -0.049 0.000 2.209 285 K HA -0.221 4.099 4.320 0.000 0.000 0.204 285 K C 1.976 178.516 176.600 -0.099 0.000 1.048 285 K CA 1.194 57.447 56.287 -0.057 0.000 0.940 285 K CB -0.038 32.449 32.500 -0.021 0.000 0.729 285 K HN 0.376 nan 8.250 nan 0.000 0.451 286 E N 0.778 120.889 120.200 -0.149 0.000 2.107 286 E HA -0.152 4.198 4.350 0.000 0.000 0.191 286 E C 1.882 178.341 176.600 -0.236 0.000 0.982 286 E CA 0.882 57.184 56.400 -0.164 0.000 0.809 286 E CB 0.020 29.602 29.700 -0.195 0.000 0.756 286 E HN 0.303 nan 8.360 nan 0.000 0.459 287 A N 1.126 123.763 122.820 -0.304 0.000 1.930 287 A HA -0.040 4.280 4.320 0.000 0.000 0.217 287 A C 2.368 179.763 177.584 -0.316 0.000 1.175 287 A CA 1.589 53.425 52.037 -0.335 0.000 0.627 287 A CB -0.653 18.150 19.000 -0.328 0.000 0.815 287 A HN 0.405 nan 8.150 nan 0.000 0.443 288 A N -0.700 121.988 122.820 -0.219 0.000 1.969 288 A HA 0.077 4.397 4.320 0.000 0.000 0.218 288 A C 2.191 179.681 177.584 -0.157 0.000 1.169 288 A CA 1.589 53.526 52.037 -0.168 0.000 0.635 288 A CB -0.703 18.245 19.000 -0.087 0.000 0.810 288 A HN 0.332 nan 8.150 nan 0.000 0.445 289 V N -0.003 119.820 119.914 -0.152 0.000 2.358 289 V HA -0.272 3.848 4.120 0.000 0.000 0.246 289 V C 2.564 178.440 176.094 -0.363 0.000 1.047 289 V CA 2.143 64.358 62.300 -0.142 0.000 1.035 289 V CB -0.642 31.118 31.823 -0.105 0.000 0.658 289 V HN 0.586 nan 8.190 nan 0.000 0.452 290 M N -0.777 118.552 119.600 -0.452 0.000 2.460 290 M HA -0.145 4.335 4.480 0.000 0.000 0.263 290 M C 1.995 177.936 176.300 -0.599 0.000 1.071 290 M CA 1.465 56.410 55.300 -0.591 0.000 1.096 290 M CB -0.409 31.858 32.600 -0.554 0.000 1.408 290 M HN 0.237 nan 8.290 nan 0.000 0.463 291 K N 0.012 120.068 120.400 -0.573 0.000 2.296 291 K HA -0.054 4.266 4.320 0.000 0.000 0.200 291 K C 1.232 177.707 176.600 -0.209 0.000 1.048 291 K CA 0.609 56.519 56.287 -0.629 0.000 0.966 291 K CB 0.203 32.376 32.500 -0.545 0.000 0.754 291 K HN 0.214 nan 8.250 nan 0.000 0.466 292 E N 0.627 120.720 120.200 -0.178 0.000 2.474 292 E HA 0.103 4.453 4.350 0.000 0.000 0.195 292 E C 0.487 177.034 176.600 -0.089 0.000 1.039 292 E CA 0.170 56.545 56.400 -0.042 0.000 0.881 292 E CB 0.250 30.002 29.700 0.086 0.000 0.970 292 E HN 0.406 nan 8.360 nan 0.000 0.486 293 I N -2.369 118.073 120.570 -0.214 0.000 2.608 293 I HA 0.591 4.761 4.170 0.000 0.000 0.295 293 I C -0.648 175.400 176.117 -0.116 0.000 1.049 293 I CA -1.108 60.109 61.300 -0.138 0.000 1.063 293 I CB 2.401 40.185 38.000 -0.360 0.000 1.248 293 I HN -0.305 nan 8.210 nan 0.000 0.424 294 K N 3.707 124.070 120.400 -0.063 0.000 2.565 294 K HA 0.560 4.880 4.320 0.000 0.000 0.251 294 K C -1.925 174.426 176.600 -0.414 0.000 0.956 294 K CA -0.594 55.595 56.287 -0.164 0.000 0.809 294 K CB 1.770 34.251 32.500 -0.033 0.000 1.267 294 K HN 0.986 nan 8.250 nan 0.000 0.438 295 H N 3.185 121.964 119.070 -0.484 0.000 3.094 295 H HA 0.229 4.785 4.556 0.000 0.000 0.335 295 H C -2.354 172.802 175.328 -0.286 0.000 1.254 295 H CA -1.094 54.631 56.048 -0.539 0.000 1.240 295 H CB 1.999 31.230 29.762 -0.884 0.000 1.936 295 H HN 0.376 nan 8.280 nan 0.000 0.536 296 P HA -0.060 nan 4.420 nan 0.000 0.228 296 P C -0.131 177.114 177.300 -0.092 0.000 1.151 296 P CA 0.883 63.822 63.100 -0.268 0.000 0.770 296 P CB 0.408 31.923 31.700 -0.307 0.000 0.786 297 N N -0.385 118.394 118.700 0.132 0.000 2.234 297 N HA 0.205 4.945 4.740 0.000 0.000 0.227 297 N C -0.025 175.527 175.510 0.071 0.000 1.151 297 N CA 0.028 53.142 53.050 0.106 0.000 0.865 297 N CB 0.966 39.518 38.487 0.109 0.000 1.066 297 N HN 0.249 nan 8.380 nan 0.000 0.515 298 L N 1.123 122.389 121.223 0.070 0.000 2.356 298 L HA 0.415 4.755 4.340 0.000 0.000 0.277 298 L C 0.044 176.955 176.870 0.069 0.000 0.996 298 L CA -0.945 53.950 54.840 0.092 0.000 0.822 298 L CB 2.697 44.762 42.059 0.010 0.000 1.256 298 L HN -0.268 nan 8.230 nan 0.000 0.413 299 V N 2.803 122.802 119.914 0.142 0.000 2.506 299 V HA -0.129 3.991 4.120 0.000 0.000 0.296 299 V C 0.467 176.573 176.094 0.021 0.000 1.004 299 V CA 0.252 62.599 62.300 0.078 0.000 1.150 299 V CB 0.508 32.390 31.823 0.098 0.000 0.911 299 V HN 0.731 nan 8.190 nan 0.000 0.476 300 Q N 4.532 124.325 119.800 -0.012 0.000 2.304 300 Q HA 0.351 4.691 4.340 0.000 0.000 0.260 300 Q C -0.717 175.258 176.000 -0.042 0.000 0.965 300 Q CA -0.270 55.512 55.803 -0.035 0.000 0.898 300 Q CB 1.258 30.000 28.738 0.006 0.000 1.196 300 Q HN 0.667 nan 8.270 nan 0.000 0.402 301 L N 4.978 126.128 121.223 -0.121 0.000 2.380 301 L HA 0.198 4.538 4.340 0.000 0.000 0.273 301 L C -0.433 176.467 176.870 0.050 0.000 1.138 301 L CA 0.632 55.367 54.840 -0.174 0.000 0.832 301 L CB 0.459 42.214 42.059 -0.507 0.000 1.124 301 L HN 0.982 nan 8.230 nan 0.000 0.454 302 L N 4.239 125.490 121.223 0.047 0.000 2.609 302 L HA 0.547 4.887 4.340 0.000 0.000 0.230 302 L C 0.885 177.839 176.870 0.139 0.000 1.064 302 L CA 0.342 55.242 54.840 0.099 0.000 0.873 302 L CB 0.114 42.074 42.059 -0.164 0.000 1.139 302 L HN 0.843 nan 8.230 nan 0.000 0.490 303 G N -0.072 108.776 108.800 0.080 0.000 2.349 303 G HA2 0.452 4.412 3.960 0.000 0.000 0.294 303 G HA3 0.452 4.412 3.960 0.000 0.000 0.294 303 G C -1.863 173.050 174.900 0.022 0.000 1.380 303 G CA 0.085 45.259 45.100 0.123 0.000 0.811 303 G HN -0.110 nan 8.290 nan 0.000 0.519 304 V N -4.008 115.931 119.914 0.042 0.000 3.159 304 V HA 0.853 4.973 4.120 0.000 0.000 0.308 304 V C -0.755 175.349 176.094 0.016 0.000 1.190 304 V CA -1.102 61.205 62.300 0.011 0.000 1.037 304 V CB 1.608 33.399 31.823 -0.052 0.000 1.060 304 V HN 1.351 nan 8.190 nan 0.000 0.437 305 C N 1.963 121.278 119.300 0.025 0.000 2.654 305 C HA 0.667 5.127 4.460 0.000 0.000 0.315 305 C C 0.998 175.898 174.990 -0.150 0.000 1.054 305 C CA 0.367 59.370 59.018 -0.026 0.000 1.419 305 C CB 0.243 27.991 27.740 0.013 0.000 1.889 305 C HN 1.144 nan 8.230 nan 0.000 0.447 306 T N -1.723 112.638 114.554 -0.323 0.000 3.145 306 T HA 0.143 4.493 4.350 0.000 0.000 0.281 306 T C 1.093 175.536 174.700 -0.428 0.000 1.003 306 T CA -0.171 61.402 62.100 -0.879 0.000 0.901 306 T CB -0.135 68.230 68.868 -0.838 0.000 1.112 306 T HN 0.567 nan 8.240 nan 0.000 0.535 307 R N 1.828 122.270 120.500 -0.097 0.000 2.299 307 R HA 0.177 4.517 4.340 0.000 0.000 0.197 307 R C 0.147 176.532 176.300 0.141 0.000 0.971 307 R CA 0.532 56.647 56.100 0.025 0.000 1.030 307 R CB 0.130 30.426 30.300 -0.006 0.000 0.932 307 R HN 0.600 nan 8.270 nan 0.000 0.477 308 E N -1.481 118.876 120.200 0.261 0.000 2.352 308 E HA 0.182 4.532 4.350 0.000 0.000 0.280 308 E C -2.654 174.026 176.600 0.133 0.000 0.930 308 E CA -2.455 54.047 56.400 0.169 0.000 0.765 308 E CB 1.445 31.162 29.700 0.028 0.000 1.219 308 E HN -0.295 nan 8.360 nan 0.000 0.434 309 P HA -0.218 nan 4.420 nan 0.000 0.236 309 P C -1.712 175.314 177.300 -0.456 0.000 1.128 309 P CA 2.223 65.047 63.100 -0.461 0.000 0.971 309 P CB -1.105 30.435 31.700 -0.267 0.000 0.766 310 P HA 0.027 nan 4.420 nan 0.000 0.232 310 P C -0.481 176.696 177.300 -0.205 0.000 1.738 310 P CA -0.021 62.925 63.100 -0.257 0.000 0.948 310 P CB -1.092 30.424 31.700 -0.307 0.000 1.943 311 F N 0.986 120.787 119.950 -0.248 0.000 2.623 311 F HA 0.006 4.533 4.527 0.000 0.000 0.383 311 F C 1.012 176.900 175.800 0.148 0.000 1.077 311 F CA -0.049 57.894 58.000 -0.094 0.000 1.268 311 F CB -0.840 38.134 39.000 -0.043 0.000 1.053 311 F HN 0.214 nan 8.300 nan 0.000 0.571 312 Y N 3.122 123.609 120.300 0.311 0.000 2.524 312 Y HA 0.626 5.176 4.550 0.000 0.000 0.344 312 Y C 0.005 176.033 175.900 0.213 0.000 1.012 312 Y CA -1.301 56.947 58.100 0.248 0.000 1.068 312 Y CB 2.442 40.956 38.460 0.089 0.000 1.249 312 Y HN 0.174 nan 8.280 nan 0.000 0.468 313 I N 4.267 125.019 120.570 0.302 0.000 2.478 313 I HA 0.354 4.524 4.170 0.000 0.000 0.287 313 I C -1.047 175.065 176.117 -0.009 0.000 1.042 313 I CA -0.499 60.829 61.300 0.047 0.000 1.067 313 I CB 1.878 39.813 38.000 -0.109 0.000 1.233 313 I HN 0.382 nan 8.210 nan 0.000 0.431 314 I N 5.682 126.215 120.570 -0.061 0.000 2.404 314 I HA 0.526 4.696 4.170 0.000 0.000 0.293 314 I C 0.303 176.358 176.117 -0.104 0.000 0.992 314 I CA -0.257 60.980 61.300 -0.106 0.000 1.149 314 I CB 2.000 39.892 38.000 -0.181 0.000 1.315 314 I HN 0.597 nan 8.210 nan 0.000 0.446 315 T N 1.135 115.648 114.554 -0.068 0.000 2.804 315 T HA 0.447 4.797 4.350 0.000 0.000 0.290 315 T C -0.571 174.142 174.700 0.022 0.000 1.099 315 T CA -1.010 61.071 62.100 -0.033 0.000 1.011 315 T CB 1.489 70.339 68.868 -0.029 0.000 1.291 315 T HN 0.647 nan 8.240 nan 0.000 0.523 316 E N 0.399 120.629 120.200 0.049 0.000 2.404 316 E HA 0.339 4.689 4.350 0.000 0.000 0.261 316 E C -1.128 175.558 176.600 0.143 0.000 1.074 316 E CA -0.823 55.638 56.400 0.101 0.000 0.917 316 E CB 0.327 30.070 29.700 0.073 0.000 0.965 316 E HN 0.477 nan 8.360 nan 0.000 0.433 317 F N 3.074 123.036 119.950 0.020 0.000 2.404 317 F HA 0.240 4.767 4.527 0.000 0.000 0.358 317 F C -0.527 175.280 175.800 0.011 0.000 1.120 317 F CA -1.198 56.809 58.000 0.012 0.000 1.144 317 F CB 0.871 39.882 39.000 0.018 0.000 1.133 317 F HN 0.357 nan 8.300 nan 0.000 0.495 318 M N 6.498 125.758 119.600 -0.566 0.000 2.108 318 M HA 0.115 4.595 4.480 0.000 0.000 0.347 318 M C 1.389 177.168 176.300 -0.867 0.000 1.326 318 M CA 0.057 55.064 55.300 -0.488 0.000 1.126 318 M CB 0.306 32.745 32.600 -0.268 0.000 1.606 318 M HN 0.673 nan 8.290 nan 0.000 0.462 319 T N 2.427 116.621 114.554 -0.600 0.000 2.624 319 T HA -0.201 4.149 4.350 0.000 0.000 0.268 319 T C 1.064 175.461 174.700 -0.506 0.000 1.041 319 T CA 2.112 63.886 62.100 -0.543 0.000 1.159 319 T CB -0.269 68.383 68.868 -0.359 0.000 0.863 319 T HN 0.583 nan 8.240 nan 0.000 0.434 320 Y N 1.263 121.475 120.300 -0.146 0.000 2.461 320 Y HA 0.412 4.962 4.550 0.000 0.000 0.277 320 Y C 1.703 177.603 175.900 0.001 0.000 1.182 320 Y CA -0.062 58.031 58.100 -0.013 0.000 1.276 320 Y CB -0.439 38.056 38.460 0.060 0.000 1.087 320 Y HN 0.456 nan 8.280 nan 0.000 0.519 321 G N 1.259 110.058 108.800 -0.003 0.000 2.693 321 G HA2 -0.336 3.624 3.960 0.000 0.000 0.226 321 G HA3 -0.336 3.624 3.960 0.000 0.000 0.226 321 G C -0.388 174.549 174.900 0.061 0.000 1.354 321 G CA -0.518 44.604 45.100 0.037 0.000 0.873 321 G HN 0.647 nan 8.290 nan 0.000 0.562 322 N N -0.360 118.393 118.700 0.088 0.000 2.454 322 N HA 0.294 5.034 4.740 0.000 0.000 0.254 322 N C 1.380 176.948 175.510 0.097 0.000 1.228 322 N CA 0.318 53.416 53.050 0.080 0.000 0.900 322 N CB 0.838 39.352 38.487 0.045 0.000 1.089 322 N HN 1.157 nan 8.380 nan 0.000 0.449 323 L N 2.098 123.360 121.223 0.065 0.000 2.131 323 L HA -0.009 4.331 4.340 0.000 0.000 0.210 323 L C 1.669 178.630 176.870 0.151 0.000 1.092 323 L CA 1.327 56.220 54.840 0.087 0.000 0.759 323 L CB -0.926 41.148 42.059 0.025 0.000 0.903 323 L HN 0.832 nan 8.230 nan 0.000 0.435 324 L N -0.563 120.730 121.223 0.117 0.000 2.027 324 L HA -0.163 4.177 4.340 0.000 0.000 0.206 324 L C 2.033 178.983 176.870 0.134 0.000 1.074 324 L CA 1.892 56.808 54.840 0.126 0.000 0.745 324 L CB -0.951 41.174 42.059 0.109 0.000 0.898 324 L HN 0.288 nan 8.230 nan 0.000 0.433 325 D N -1.774 118.701 120.400 0.126 0.000 2.178 325 D HA -0.219 4.421 4.640 0.000 0.000 0.202 325 D C 1.979 178.366 176.300 0.145 0.000 0.974 325 D CA 1.176 55.245 54.000 0.116 0.000 0.841 325 D CB -0.178 40.681 40.800 0.097 0.000 0.953 325 D HN 0.457 nan 8.370 nan 0.000 0.478 326 Y N 1.562 121.903 120.300 0.069 0.000 2.181 326 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 326 Y C 2.176 178.123 175.900 0.078 0.000 1.146 326 Y CA 1.332 59.477 58.100 0.076 0.000 1.164 326 Y CB -0.315 38.185 38.460 0.066 0.000 0.982 326 Y HN -0.102 nan 8.280 nan 0.000 0.515 327 L N -0.403 120.926 121.223 0.177 0.000 2.093 327 L HA -0.181 4.159 4.340 0.000 0.000 0.208 327 L C 2.472 179.415 176.870 0.121 0.000 1.085 327 L CA 1.352 56.281 54.840 0.150 0.000 0.755 327 L CB -0.472 41.680 42.059 0.154 0.000 0.904 327 L HN 0.124 nan 8.230 nan 0.000 0.435 328 R N 0.211 120.760 120.500 0.081 0.000 2.148 328 R HA -0.088 4.252 4.340 0.000 0.000 0.223 328 R C 1.099 177.392 176.300 -0.012 0.000 1.088 328 R CA 0.939 57.068 56.100 0.048 0.000 0.985 328 R CB 0.001 30.335 30.300 0.058 0.000 0.880 328 R HN 0.466 nan 8.270 nan 0.000 0.451 329 E N -0.050 120.125 120.200 -0.041 0.000 2.548 329 E HA 0.055 4.405 4.350 0.000 0.000 0.206 329 E C 0.219 176.735 176.600 -0.140 0.000 1.005 329 E CA -0.372 55.987 56.400 -0.069 0.000 0.951 329 E CB 0.516 30.200 29.700 -0.028 0.000 1.035 329 E HN 0.302 nan 8.360 nan 0.000 0.470 330 C N 0.418 119.591 119.300 -0.212 0.000 2.403 330 C HA 0.399 4.859 4.460 0.000 0.000 0.361 330 C C 0.592 175.478 174.990 -0.174 0.000 1.274 330 C CA -1.201 57.647 59.018 -0.283 0.000 2.433 330 C CB 0.476 27.966 27.740 -0.417 0.000 2.323 330 C HN 0.176 nan 8.230 nan 0.000 0.614 331 N N 0.784 119.402 118.700 -0.138 0.000 2.469 331 N HA 0.212 4.952 4.740 0.000 0.000 0.239 331 N C 1.075 176.534 175.510 -0.087 0.000 1.053 331 N CA -0.099 52.896 53.050 -0.092 0.000 0.937 331 N CB 0.068 38.527 38.487 -0.046 0.000 1.163 331 N HN 0.702 nan 8.380 nan 0.000 0.509 332 R N 1.487 121.901 120.500 -0.144 0.000 2.200 332 R HA -0.101 4.239 4.340 0.000 0.000 0.234 332 R C 1.059 177.331 176.300 -0.048 0.000 1.127 332 R CA 0.937 56.950 56.100 -0.145 0.000 0.989 332 R CB 0.181 30.255 30.300 -0.378 0.000 0.869 332 R HN 0.608 nan 8.270 nan 0.000 0.459 333 Q N 0.340 120.113 119.800 -0.046 0.000 2.224 333 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 333 Q C 1.753 177.759 176.000 0.010 0.000 0.970 333 Q CA 1.260 57.053 55.803 -0.017 0.000 0.865 333 Q CB 0.122 28.849 28.738 -0.019 0.000 0.922 333 Q HN 0.537 nan 8.270 nan 0.000 0.445 334 E N -0.099 120.112 120.200 0.018 0.000 2.057 334 E HA -0.026 4.325 4.350 0.000 0.000 0.190 334 E C 0.124 176.742 176.600 0.030 0.000 0.969 334 E CA 0.287 56.721 56.400 0.058 0.000 0.812 334 E CB 0.609 30.362 29.700 0.088 0.000 0.777 334 E HN -0.025 nan 8.360 nan 0.000 0.455 335 V N 4.437 124.359 119.914 0.014 0.000 2.071 335 V HA 0.045 4.165 4.120 0.000 0.000 0.254 335 V C -0.244 175.901 176.094 0.085 0.000 1.456 335 V CA -0.357 61.934 62.300 -0.016 0.000 1.383 335 V CB -1.105 30.753 31.823 0.058 0.000 1.433 335 V HN 0.310 nan 8.190 nan 0.000 0.499 336 N N 2.866 121.587 118.700 0.035 0.000 2.431 336 N HA 0.436 5.176 4.740 0.000 0.000 0.289 336 N C 1.451 176.984 175.510 0.038 0.000 1.277 336 N CA -0.003 53.088 53.050 0.068 0.000 0.972 336 N CB 0.427 38.934 38.487 0.033 0.000 1.143 336 N HN 0.174 nan 8.380 nan 0.000 0.578 337 A N -0.341 122.496 122.820 0.028 0.000 1.883 337 A HA -0.164 4.156 4.320 0.000 0.000 0.217 337 A C 2.147 179.715 177.584 -0.027 0.000 1.186 337 A CA 2.254 54.282 52.037 -0.015 0.000 0.624 337 A CB -1.333 17.656 19.000 -0.019 0.000 0.822 337 A HN 0.548 nan 8.150 nan 0.000 0.444 338 V N -0.295 119.613 119.914 -0.011 0.000 2.490 338 V HA -0.181 3.939 4.120 0.000 0.000 0.250 338 V C 2.327 178.478 176.094 0.094 0.000 1.061 338 V CA 2.409 64.717 62.300 0.014 0.000 1.064 338 V CB -0.373 31.470 31.823 0.034 0.000 0.670 338 V HN 0.317 nan 8.190 nan 0.000 0.461 339 V N 0.021 119.958 119.914 0.039 0.000 2.379 339 V HA -0.197 3.923 4.120 0.000 0.000 0.245 339 V C 2.414 178.537 176.094 0.048 0.000 1.044 339 V CA 2.188 64.509 62.300 0.035 0.000 1.036 339 V CB -0.471 31.229 31.823 -0.205 0.000 0.664 339 V HN 0.510 nan 8.190 nan 0.000 0.453 340 L N -0.681 120.519 121.223 -0.039 0.000 2.042 340 L HA -0.210 4.130 4.340 0.000 0.000 0.210 340 L C 2.495 179.332 176.870 -0.055 0.000 1.076 340 L CA 1.403 56.182 54.840 -0.102 0.000 0.749 340 L CB -0.679 41.255 42.059 -0.208 0.000 0.893 340 L HN 0.345 nan 8.230 nan 0.000 0.432 341 L N -0.941 120.282 121.223 0.001 0.000 2.083 341 L HA -0.271 4.070 4.340 0.000 0.000 0.209 341 L C 2.471 179.457 176.870 0.193 0.000 1.083 341 L CA 1.714 56.571 54.840 0.028 0.000 0.752 341 L CB -0.715 41.306 42.059 -0.062 0.000 0.899 341 L HN 0.192 nan 8.230 nan 0.000 0.433 342 Y N -0.451 119.962 120.300 0.189 0.000 2.242 342 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 342 Y C 2.280 178.178 175.900 -0.004 0.000 1.137 342 Y CA 1.852 60.052 58.100 0.168 0.000 1.181 342 Y CB -0.285 38.252 38.460 0.128 0.000 0.989 342 Y HN 0.212 nan 8.280 nan 0.000 0.527 343 M N -0.660 118.854 119.600 -0.144 0.000 2.175 343 M HA -0.113 4.367 4.480 0.000 0.000 0.264 343 M C 2.438 178.600 176.300 -0.230 0.000 1.063 343 M CA 1.500 56.645 55.300 -0.258 0.000 1.119 343 M CB -0.564 31.944 32.600 -0.153 0.000 1.377 343 M HN 0.350 nan 8.290 nan 0.000 0.415 344 A N 0.140 122.811 122.820 -0.249 0.000 1.933 344 A HA -0.127 4.193 4.320 0.000 0.000 0.218 344 A C 2.195 179.547 177.584 -0.388 0.000 1.175 344 A CA 2.103 53.941 52.037 -0.331 0.000 0.628 344 A CB -1.028 17.649 19.000 -0.539 0.000 0.814 344 A HN 0.449 nan 8.150 nan 0.000 0.444 345 T N -0.074 114.220 114.554 -0.434 0.000 2.777 345 T HA -0.145 4.205 4.350 0.000 0.000 0.266 345 T C 2.060 176.749 174.700 -0.018 0.000 1.040 345 T CA 1.591 63.586 62.100 -0.175 0.000 1.141 345 T CB -0.245 68.628 68.868 0.008 0.000 0.868 345 T HN 0.620 nan 8.240 nan 0.000 0.444 346 Q N 0.379 120.074 119.800 -0.175 0.000 2.061 346 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 346 Q C 2.366 178.313 176.000 -0.088 0.000 0.984 346 Q CA 1.417 57.122 55.803 -0.163 0.000 0.846 346 Q CB -0.431 28.117 28.738 -0.317 0.000 0.902 346 Q HN 0.508 nan 8.270 nan 0.000 0.421 347 I N 0.805 121.340 120.570 -0.059 0.000 2.127 347 I HA -0.307 3.863 4.170 0.000 0.000 0.241 347 I C 2.644 178.729 176.117 -0.054 0.000 1.075 347 I CA 1.458 62.758 61.300 0.000 0.000 1.334 347 I CB -0.519 37.571 38.000 0.150 0.000 1.040 347 I HN 0.255 nan 8.210 nan 0.000 0.405 348 S N -0.591 115.129 115.700 0.033 0.000 2.419 348 S HA -0.207 4.263 4.470 0.000 0.000 0.233 348 S C 2.100 176.564 174.600 -0.228 0.000 1.016 348 S CA 1.559 59.647 58.200 -0.187 0.000 0.974 348 S CB -0.534 62.746 63.200 0.133 0.000 0.786 348 S HN 0.435 nan 8.310 nan 0.000 0.492 349 S N 1.727 117.290 115.700 -0.228 0.000 2.368 349 S HA 0.097 4.567 4.470 0.000 0.000 0.224 349 S C 2.141 176.454 174.600 -0.479 0.000 1.029 349 S CA 1.067 58.966 58.200 -0.501 0.000 0.988 349 S CB -0.884 62.136 63.200 -0.301 0.000 0.838 349 S HN 0.793 nan 8.310 nan 0.000 0.462 350 A N 1.852 124.394 122.820 -0.464 0.000 1.902 350 A HA -0.009 4.311 4.320 0.000 0.000 0.217 350 A C 2.217 179.522 177.584 -0.467 0.000 1.181 350 A CA 1.629 53.276 52.037 -0.650 0.000 0.623 350 A CB -0.569 18.232 19.000 -0.332 0.000 0.818 350 A HN 0.542 nan 8.150 nan 0.000 0.443 351 M N -0.416 118.854 119.600 -0.550 0.000 2.229 351 M HA -0.095 4.385 4.480 0.000 0.000 0.264 351 M C 1.958 177.905 176.300 -0.589 0.000 1.063 351 M CA 1.617 56.410 55.300 -0.845 0.000 1.114 351 M CB -1.387 30.060 32.600 -1.922 0.000 1.387 351 M HN 0.735 nan 8.290 nan 0.000 0.420 352 E N -0.465 119.524 120.200 -0.352 0.000 2.150 352 E HA -0.239 4.111 4.350 0.000 0.000 0.193 352 E C 2.039 178.606 176.600 -0.054 0.000 0.985 352 E CA 0.963 57.321 56.400 -0.069 0.000 0.814 352 E CB -0.188 29.489 29.700 -0.037 0.000 0.752 352 E HN 0.502 nan 8.360 nan 0.000 0.466 353 Y N 0.794 120.938 120.300 -0.260 0.000 2.133 353 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 353 Y C 1.910 177.749 175.900 -0.102 0.000 1.134 353 Y CA 1.341 59.327 58.100 -0.191 0.000 1.133 353 Y CB -0.375 37.860 38.460 -0.376 0.000 0.987 353 Y HN 0.066 nan 8.280 nan 0.000 0.502 354 L N 1.219 122.358 121.223 -0.140 0.000 2.012 354 L HA -0.229 4.111 4.340 0.000 0.000 0.210 354 L C 2.554 179.418 176.870 -0.011 0.000 1.073 354 L CA 2.239 57.023 54.840 -0.093 0.000 0.748 354 L CB -1.602 40.463 42.059 0.011 0.000 0.891 354 L HN 0.473 nan 8.230 nan 0.000 0.431 355 E N -0.144 120.069 120.200 0.020 0.000 2.049 355 E HA -0.320 4.030 4.350 0.000 0.000 0.198 355 E C 2.299 178.918 176.600 0.032 0.000 1.007 355 E CA 1.877 58.341 56.400 0.107 0.000 0.809 355 E CB -0.079 29.750 29.700 0.214 0.000 0.749 355 E HN 0.373 nan 8.360 nan 0.000 0.450 356 K N 0.307 120.688 120.400 -0.031 0.000 2.063 356 K HA -0.153 4.167 4.320 0.000 0.000 0.208 356 K C 1.659 178.209 176.600 -0.083 0.000 1.048 356 K CA 1.654 57.906 56.287 -0.059 0.000 0.928 356 K CB 0.073 32.520 32.500 -0.087 0.000 0.713 356 K HN 0.030 nan 8.250 nan 0.000 0.442 357 K N 0.241 120.562 120.400 -0.132 0.000 2.458 357 K HA -0.005 4.315 4.320 0.000 0.000 0.194 357 K C 0.183 176.796 176.600 0.021 0.000 1.024 357 K CA 0.216 56.478 56.287 -0.042 0.000 1.108 357 K CB 0.054 32.535 32.500 -0.033 0.000 0.846 357 K HN 0.185 nan 8.250 nan 0.000 0.518 358 N N 0.215 118.917 118.700 0.004 0.000 2.747 358 N HA -0.188 4.552 4.740 0.000 0.000 0.249 358 N C -1.105 174.357 175.510 -0.080 0.000 1.107 358 N CA 0.467 53.496 53.050 -0.035 0.000 0.707 358 N CB -1.435 36.997 38.487 -0.092 0.000 1.054 358 N HN 0.108 nan 8.380 nan 0.000 0.555 359 F N 0.360 120.291 119.950 -0.030 0.000 2.403 359 F HA 0.594 5.121 4.527 0.000 0.000 0.326 359 F C 1.209 177.040 175.800 0.051 0.000 1.081 359 F CA -0.614 57.384 58.000 -0.004 0.000 1.041 359 F CB 0.871 39.859 39.000 -0.019 0.000 1.234 359 F HN 0.066 nan 8.300 nan 0.000 0.503 360 I N -0.970 119.769 120.570 0.281 0.000 2.740 360 I HA 0.399 4.569 4.170 0.000 0.000 0.303 360 I C -0.057 176.216 176.117 0.261 0.000 1.044 360 I CA -0.630 60.817 61.300 0.245 0.000 1.064 360 I CB 2.149 40.255 38.000 0.177 0.000 1.249 360 I HN 0.629 nan 8.210 nan 0.000 0.433 361 H N 4.205 123.381 119.070 0.177 0.000 2.422 361 H HA 0.253 4.809 4.556 0.000 0.000 0.303 361 H C 0.648 176.038 175.328 0.104 0.000 1.033 361 H CA 1.137 57.273 56.048 0.147 0.000 1.335 361 H CB 0.617 30.453 29.762 0.124 0.000 1.458 361 H HN 0.820 nan 8.280 nan 0.000 0.556 362 R N -0.066 120.606 120.500 0.287 0.000 3.989 362 R HA -0.164 4.176 4.340 0.000 0.000 0.377 362 R C -0.495 175.974 176.300 0.282 0.000 1.158 362 R CA 1.135 57.347 56.100 0.186 0.000 1.035 362 R CB -1.474 28.758 30.300 -0.112 0.000 1.557 362 R HN 0.271 nan 8.270 nan 0.000 0.551 363 D N -0.093 120.581 120.400 0.456 0.000 2.822 363 D HA 0.109 4.749 4.640 0.000 0.000 0.327 363 D C -0.962 175.513 176.300 0.292 0.000 1.577 363 D CA -0.428 53.766 54.000 0.323 0.000 0.785 363 D CB 0.353 41.251 40.800 0.164 0.000 1.199 363 D HN 0.015 nan 8.370 nan 0.000 0.443 364 L N 1.823 123.203 121.223 0.263 0.000 2.418 364 L HA 0.581 4.921 4.340 0.000 0.000 0.274 364 L C -0.358 176.588 176.870 0.127 0.000 1.135 364 L CA 0.320 55.198 54.840 0.063 0.000 0.870 364 L CB 0.177 42.322 42.059 0.143 0.000 1.154 364 L HN 0.182 nan 8.230 nan 0.000 0.462 365 A N 3.896 126.732 122.820 0.028 0.000 2.567 365 A HA 0.652 4.972 4.320 0.000 0.000 0.291 365 A C 0.469 178.073 177.584 0.033 0.000 1.048 365 A CA -0.157 51.894 52.037 0.023 0.000 0.661 365 A CB -0.035 18.657 19.000 -0.514 0.000 1.288 365 A HN 1.021 nan 8.150 nan 0.000 0.424 366 A N 0.733 123.631 122.820 0.132 0.000 1.908 366 A HA -0.170 4.150 4.320 0.000 0.000 0.218 366 A C 1.940 179.548 177.584 0.039 0.000 1.181 366 A CA 2.228 54.323 52.037 0.097 0.000 0.627 366 A CB -0.691 18.406 19.000 0.162 0.000 0.818 366 A HN 1.230 nan 8.150 nan 0.000 0.445 367 R N -0.785 119.709 120.500 -0.010 0.000 2.193 367 R HA -0.030 4.310 4.340 0.000 0.000 0.229 367 R C 0.555 176.834 176.300 -0.035 0.000 1.110 367 R CA 1.531 57.601 56.100 -0.051 0.000 0.988 367 R CB -0.461 29.762 30.300 -0.128 0.000 0.871 367 R HN 0.378 nan 8.270 nan 0.000 0.458 368 N N -0.040 118.654 118.700 -0.011 0.000 2.270 368 N HA 0.092 4.832 4.740 0.000 0.000 0.198 368 N C -0.561 174.969 175.510 0.033 0.000 1.117 368 N CA 0.006 53.101 53.050 0.074 0.000 0.845 368 N CB 0.414 38.928 38.487 0.044 0.000 0.980 368 N HN 0.145 nan 8.380 nan 0.000 0.486 369 C N 0.812 120.118 119.300 0.011 0.000 2.358 369 C HA 0.609 5.069 4.460 0.000 0.000 0.354 369 C C 0.392 175.380 174.990 -0.004 0.000 1.183 369 C CA -0.767 58.236 59.018 -0.026 0.000 2.150 369 C CB 0.988 28.706 27.740 -0.037 0.000 2.361 369 C HN 0.181 nan 8.230 nan 0.000 0.535 370 L N 1.661 122.859 121.223 -0.042 0.000 2.323 370 L HA 0.816 5.156 4.340 0.000 0.000 0.265 370 L C -0.880 175.924 176.870 -0.109 0.000 1.012 370 L CA -0.635 54.174 54.840 -0.053 0.000 0.820 370 L CB 1.786 43.808 42.059 -0.062 0.000 1.334 370 L HN 0.338 nan 8.230 nan 0.000 0.427 371 V N 0.329 120.160 119.914 -0.138 0.000 2.604 371 V HA 0.767 4.887 4.120 0.000 0.000 0.305 371 V C 0.318 176.367 176.094 -0.074 0.000 1.043 371 V CA -0.402 61.770 62.300 -0.213 0.000 0.888 371 V CB 1.453 32.936 31.823 -0.567 0.000 0.995 371 V HN 0.918 nan 8.190 nan 0.000 0.429 372 G N 2.002 110.778 108.800 -0.040 0.000 3.008 372 G HA2 0.602 4.562 3.960 0.000 0.000 0.181 372 G HA3 0.602 4.562 3.960 0.000 0.000 0.181 372 G C -0.727 174.276 174.900 0.172 0.000 1.309 372 G CA -0.418 44.726 45.100 0.074 0.000 1.009 372 G HN 0.583 nan 8.290 nan 0.000 0.584 373 E N 0.177 120.472 120.200 0.159 0.000 2.392 373 E HA 0.215 4.565 4.350 0.000 0.000 0.259 373 E C 0.303 176.896 176.600 -0.011 0.000 1.108 373 E CA 0.027 56.510 56.400 0.137 0.000 0.916 373 E CB 0.265 30.034 29.700 0.115 0.000 0.989 373 E HN 0.408 nan 8.360 nan 0.000 0.432 374 N N 2.401 121.026 118.700 -0.124 0.000 2.725 374 N HA -0.272 4.468 4.740 0.000 0.000 0.249 374 N C -0.917 174.523 175.510 -0.116 0.000 1.103 374 N CA 1.344 54.270 53.050 -0.206 0.000 0.707 374 N CB -1.952 36.504 38.487 -0.053 0.000 1.043 374 N HN 0.792 nan 8.380 nan 0.000 0.553 375 H N -2.667 116.404 119.070 0.002 0.000 2.862 375 H HA -0.170 4.386 4.556 0.000 0.000 0.290 375 H C 0.433 175.755 175.328 -0.011 0.000 1.211 375 H CA 0.550 56.601 56.048 0.006 0.000 1.140 375 H CB -1.151 28.714 29.762 0.171 0.000 1.341 375 H HN 0.394 nan 8.280 nan 0.000 0.392 376 L N 1.585 122.824 121.223 0.027 0.000 2.319 376 L HA 0.367 4.707 4.340 0.000 0.000 0.280 376 L C 0.057 176.862 176.870 -0.109 0.000 1.099 376 L CA -0.315 54.506 54.840 -0.031 0.000 0.828 376 L CB 0.646 42.696 42.059 -0.015 0.000 1.150 376 L HN 0.042 nan 8.230 nan 0.000 0.442 377 V N 5.487 125.309 119.914 -0.153 0.000 2.604 377 V HA 0.488 4.608 4.120 0.000 0.000 0.305 377 V C -0.478 175.549 176.094 -0.113 0.000 1.043 377 V CA -0.839 61.370 62.300 -0.152 0.000 0.888 377 V CB 2.132 33.849 31.823 -0.176 0.000 0.995 377 V HN 0.696 nan 8.190 nan 0.000 0.429 378 K N 2.890 123.237 120.400 -0.088 0.000 2.482 378 K HA 0.620 4.940 4.320 0.000 0.000 0.251 378 K C -1.250 175.315 176.600 -0.058 0.000 0.936 378 K CA -0.808 55.445 56.287 -0.055 0.000 0.791 378 K CB 2.748 35.227 32.500 -0.035 0.000 1.213 378 K HN 0.400 nan 8.250 nan 0.000 0.428 379 V N 2.375 122.258 119.914 -0.051 0.000 2.637 379 V HA 0.311 4.431 4.120 0.000 0.000 0.296 379 V C 0.361 176.366 176.094 -0.149 0.000 1.046 379 V CA 0.286 62.520 62.300 -0.111 0.000 1.066 379 V CB 0.939 32.685 31.823 -0.128 0.000 0.968 379 V HN 0.999 nan 8.190 nan 0.000 0.483 380 A N 3.239 125.868 122.820 -0.319 0.000 2.686 380 A HA 0.722 5.042 4.320 0.000 0.000 0.263 380 A C 0.020 177.144 177.584 -0.766 0.000 1.264 380 A CA -0.056 51.653 52.037 -0.547 0.000 0.799 380 A CB 0.501 19.319 19.000 -0.304 0.000 1.363 380 A HN 0.950 nan 8.150 nan 0.000 0.507 381 D N -2.063 117.946 120.400 -0.650 0.000 3.357 381 D HA -0.144 4.496 4.640 0.000 0.000 0.238 381 D C -0.625 175.330 176.300 -0.576 0.000 1.126 381 D CA 0.707 54.459 54.000 -0.414 0.000 0.984 381 D CB -1.474 39.280 40.800 -0.076 0.000 0.925 381 D HN 0.411 nan 8.370 nan 0.000 0.414 382 F N 0.184 120.030 119.950 -0.174 0.000 2.693 382 F HA 0.361 4.888 4.527 -0.000 0.000 0.303 382 F C 2.427 178.090 175.800 -0.228 0.000 1.097 382 F CA 0.126 57.968 58.000 -0.263 0.000 1.330 382 F CB 0.215 39.088 39.000 -0.213 0.000 1.067 382 F HN 0.354 nan 8.300 nan 0.000 0.565 383 G N 0.375 109.133 108.800 -0.070 0.000 2.475 383 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 383 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 383 G C 1.437 176.295 174.900 -0.070 0.000 1.125 383 G CA 0.897 45.961 45.100 -0.061 0.000 0.755 383 G HN 0.227 nan 8.290 nan 0.000 0.565 384 L N 1.236 122.392 121.223 -0.112 0.000 2.607 384 L HA 0.315 4.655 4.340 0.000 0.000 0.228 384 L C 1.290 178.103 176.870 -0.095 0.000 1.123 384 L CA -0.338 54.441 54.840 -0.101 0.000 0.890 384 L CB 0.032 42.040 42.059 -0.085 0.000 1.103 384 L HN -0.038 nan 8.230 nan 0.000 0.468 385 S N 0.957 116.606 115.700 -0.085 0.000 2.572 385 S HA 0.443 4.913 4.470 0.000 0.000 0.279 385 S C 0.294 174.945 174.600 0.085 0.000 1.341 385 S CA -0.259 57.953 58.200 0.020 0.000 1.043 385 S CB 0.754 64.013 63.200 0.098 0.000 0.887 385 S HN 0.148 nan 8.310 nan 0.000 0.516 386 R N 0.950 121.538 120.500 0.147 0.000 2.626 386 R HA 0.329 4.669 4.340 0.000 0.000 0.274 386 R C -1.549 174.717 176.300 -0.057 0.000 1.031 386 R CA -0.872 55.264 56.100 0.060 0.000 0.898 386 R CB 1.358 31.648 30.300 -0.018 0.000 1.222 386 R HN 0.506 nan 8.270 nan 0.000 0.455 387 L N 3.341 124.377 121.223 -0.312 0.000 2.278 387 L HA 0.404 4.744 4.340 0.000 0.000 0.287 387 L C -0.171 176.481 176.870 -0.363 0.000 1.072 387 L CA 0.312 54.682 54.840 -0.785 0.000 0.819 387 L CB 0.524 42.069 42.059 -0.856 0.000 1.176 387 L HN 0.547 nan 8.230 nan 0.000 0.435 388 M N 3.971 123.398 119.600 -0.288 0.000 2.249 388 M HA 0.221 4.701 4.480 0.000 0.000 0.351 388 M C 1.216 177.435 176.300 -0.134 0.000 1.180 388 M CA -0.083 55.130 55.300 -0.145 0.000 1.127 388 M CB 1.470 34.025 32.600 -0.075 0.000 1.546 388 M HN 0.797 nan 8.290 nan 0.000 0.461 389 T N -1.546 112.956 114.554 -0.086 0.000 3.037 389 T HA 0.267 4.617 4.350 0.000 0.000 0.252 389 T C 0.807 175.479 174.700 -0.046 0.000 1.073 389 T CA 0.365 62.425 62.100 -0.067 0.000 1.091 389 T CB 0.131 68.971 68.868 -0.048 0.000 0.935 389 T HN 0.776 nan 8.240 nan 0.000 0.488 390 G N 0.250 109.029 108.800 -0.036 0.000 3.211 390 G HA2 0.460 4.420 3.960 0.000 0.000 0.167 390 G HA3 0.460 4.420 3.960 0.000 0.000 0.167 390 G C -0.454 174.434 174.900 -0.019 0.000 1.212 390 G CA -0.192 44.894 45.100 -0.023 0.000 0.928 390 G HN 0.110 nan 8.290 nan 0.000 0.607 391 D N -0.634 119.760 120.400 -0.010 0.000 2.392 391 D HA 0.175 4.815 4.640 0.000 0.000 0.206 391 D C 0.652 176.957 176.300 0.009 0.000 1.046 391 D CA 0.782 54.780 54.000 -0.002 0.000 0.865 391 D CB 0.964 41.760 40.800 -0.006 0.000 0.969 391 D HN 0.191 nan 8.370 nan 0.000 0.509 395 A N 1.468 124.461 122.820 0.288 0.000 2.366 395 A HA 0.454 4.774 4.320 0.000 0.000 0.249 395 A C 0.394 178.175 177.584 0.328 0.000 1.084 395 A CA -0.093 52.089 52.037 0.242 0.000 0.794 395 A CB 0.041 19.302 19.000 0.435 0.000 1.034 395 A HN 1.060 nan 8.150 nan 0.000 0.491 396 H N 1.711 120.870 119.070 0.149 0.000 2.568 396 H HA 0.369 4.925 4.556 0.000 0.000 0.302 396 H C 1.329 176.719 175.328 0.105 0.000 1.065 396 H CA 0.141 56.251 56.048 0.104 0.000 1.140 396 H CB 0.082 29.886 29.762 0.071 0.000 1.474 396 H HN 1.022 nan 8.280 nan 0.000 0.545 397 A N 0.848 123.824 122.820 0.259 0.000 2.732 397 A HA -0.280 4.041 4.320 0.000 0.000 0.291 397 A C 2.116 179.774 177.584 0.125 0.000 1.440 397 A CA 0.996 53.149 52.037 0.194 0.000 0.967 397 A CB -2.027 17.062 19.000 0.148 0.000 0.946 397 A HN 0.706 nan 8.150 nan 0.000 0.580 398 G N -2.061 106.812 108.800 0.121 0.000 2.880 398 G HA2 0.531 4.491 3.960 0.000 0.000 0.209 398 G HA3 0.531 4.491 3.960 0.000 0.000 0.209 398 G C 0.458 175.357 174.900 -0.002 0.000 1.157 398 G CA 1.073 46.212 45.100 0.066 0.000 0.779 398 G HN 1.946 nan 8.290 nan 0.000 0.539 399 A N -0.320 122.474 122.820 -0.044 0.000 2.475 399 A HA 0.763 5.083 4.320 0.000 0.000 0.301 399 A C -0.579 176.778 177.584 -0.379 0.000 1.059 399 A CA -0.683 51.226 52.037 -0.213 0.000 0.710 399 A CB 2.104 20.932 19.000 -0.288 0.000 1.288 399 A HN -0.022 nan 8.150 nan 0.000 0.408 400 K N -0.081 120.051 120.400 -0.447 0.000 2.210 400 K HA 0.782 5.102 4.320 0.000 0.000 0.236 400 K C -1.512 174.605 176.600 -0.805 0.000 1.016 400 K CA -0.211 55.835 56.287 -0.403 0.000 0.913 400 K CB 0.857 33.283 32.500 -0.125 0.000 1.141 400 K HN 0.550 nan 8.250 nan 0.000 0.462 401 F N 0.951 120.963 119.950 0.104 0.000 2.569 401 F HA 0.281 4.808 4.527 0.000 0.000 0.312 401 F C -1.855 174.033 175.800 0.146 0.000 1.109 401 F CA -2.058 56.024 58.000 0.137 0.000 0.919 401 F CB 1.544 40.689 39.000 0.241 0.000 1.211 401 F HN 0.282 nan 8.300 nan 0.000 0.446 402 P HA 0.133 nan 4.420 nan 0.000 0.260 402 P C 0.924 178.473 177.300 0.415 0.000 1.207 402 P CA 0.362 63.653 63.100 0.319 0.000 0.780 402 P CB 0.753 32.598 31.700 0.242 0.000 0.789 403 I N 3.018 123.773 120.570 0.309 0.000 2.194 403 I HA -0.284 3.886 4.170 0.000 0.000 0.246 403 I C 2.110 178.355 176.117 0.214 0.000 1.093 403 I CA 1.705 63.136 61.300 0.218 0.000 1.355 403 I CB -0.429 37.643 38.000 0.120 0.000 1.046 403 I HN 0.364 nan 8.210 nan 0.000 0.413 404 K N -0.494 120.069 120.400 0.272 0.000 2.504 404 K HA -0.114 4.206 4.320 0.000 0.000 0.195 404 K C 1.346 178.024 176.600 0.130 0.000 1.036 404 K CA 0.809 57.157 56.287 0.102 0.000 0.984 404 K CB 0.038 32.491 32.500 -0.079 0.000 0.788 404 K HN 0.506 nan 8.250 nan 0.000 0.488 405 W N 1.140 122.607 121.300 0.280 0.000 2.998 405 W HA 0.118 4.778 4.660 0.000 0.000 0.336 405 W C -0.089 176.647 176.519 0.363 0.000 1.112 405 W CA -0.194 57.364 57.345 0.354 0.000 1.682 405 W CB 0.691 30.331 29.460 0.300 0.000 1.065 405 W HN -0.208 nan 8.180 nan 0.000 0.570 406 T N 1.522 116.317 114.554 0.402 0.000 2.799 406 T HA 0.512 4.862 4.350 0.000 0.000 0.286 406 T C 0.409 174.937 174.700 -0.287 0.000 0.973 406 T CA -0.320 61.872 62.100 0.154 0.000 1.035 406 T CB 2.067 71.027 68.868 0.153 0.000 0.932 406 T HN -0.014 nan 8.240 nan 0.000 0.469 407 A N 5.105 127.618 122.820 -0.512 0.000 2.520 407 A HA 0.320 4.640 4.320 0.000 0.000 0.235 407 A C -1.105 175.987 177.584 -0.821 0.000 1.065 407 A CA -1.047 50.332 52.037 -1.097 0.000 0.764 407 A CB -0.234 18.400 19.000 -0.609 0.000 1.002 407 A HN 0.542 nan 8.150 nan 0.000 0.502 408 P HA -0.262 nan 4.420 nan 0.000 0.215 408 P C 1.438 178.498 177.300 -0.401 0.000 1.163 408 P CA 1.870 64.573 63.100 -0.662 0.000 0.894 408 P CB 0.021 30.924 31.700 -1.329 0.000 0.791 409 E N -0.306 119.601 120.200 -0.489 0.000 2.160 409 E HA -0.143 4.207 4.350 0.000 0.000 0.195 409 E C 1.654 178.103 176.600 -0.251 0.000 0.991 409 E CA 1.677 57.944 56.400 -0.221 0.000 0.810 409 E CB -1.257 28.329 29.700 -0.190 0.000 0.742 409 E HN 0.194 nan 8.360 nan 0.000 0.466 410 S N 1.036 116.461 115.700 -0.458 0.000 2.406 410 S HA 0.056 4.526 4.470 0.000 0.000 0.228 410 S C 2.130 176.438 174.600 -0.487 0.000 1.020 410 S CA 0.673 58.446 58.200 -0.711 0.000 0.965 410 S CB -0.160 62.439 63.200 -1.002 0.000 0.798 410 S HN 0.193 nan 8.310 nan 0.000 0.488 411 L N 0.872 121.900 121.223 -0.325 0.000 2.131 411 L HA 0.016 4.356 4.340 0.000 0.000 0.206 411 L C 2.718 179.407 176.870 -0.301 0.000 1.087 411 L CA 1.065 55.775 54.840 -0.217 0.000 0.767 411 L CB -0.542 41.440 42.059 -0.128 0.000 0.917 411 L HN 0.320 nan 8.230 nan 0.000 0.441 412 A N -0.744 121.830 122.820 -0.410 0.000 1.874 412 A HA -0.128 4.192 4.320 0.000 0.000 0.214 412 A C 1.722 178.923 177.584 -0.639 0.000 1.189 412 A CA 1.231 52.889 52.037 -0.632 0.000 0.615 412 A CB -0.486 18.012 19.000 -0.836 0.000 0.830 412 A HN 0.438 nan 8.150 nan 0.000 0.443 413 Y N -2.348 117.849 120.300 -0.172 0.000 2.444 413 Y HA 0.227 4.777 4.550 0.000 0.000 0.249 413 Y C 0.923 176.744 175.900 -0.132 0.000 1.134 413 Y CA 0.028 58.048 58.100 -0.133 0.000 1.261 413 Y CB 0.261 38.645 38.460 -0.127 0.000 1.143 413 Y HN 0.392 nan 8.280 nan 0.000 0.523 414 N N 1.078 119.713 118.700 -0.108 0.000 2.747 414 N HA -0.220 4.520 4.740 0.000 0.000 0.249 414 N C -0.964 174.478 175.510 -0.113 0.000 1.107 414 N CA 0.592 53.585 53.050 -0.095 0.000 0.707 414 N CB -0.838 37.721 38.487 0.120 0.000 1.054 414 N HN 0.322 nan 8.380 nan 0.000 0.555 415 K N 0.070 120.285 120.400 -0.308 0.000 2.244 415 K HA 0.465 4.785 4.320 0.000 0.000 0.260 415 K C -0.676 175.629 176.600 -0.492 0.000 0.951 415 K CA -0.448 55.726 56.287 -0.188 0.000 0.826 415 K CB 0.831 33.278 32.500 -0.089 0.000 1.108 415 K HN -0.014 nan 8.250 nan 0.000 0.433 416 F N 0.335 120.238 119.950 -0.078 0.000 2.561 416 F HA 0.470 4.997 4.527 0.000 0.000 0.321 416 F C 0.605 176.390 175.800 -0.025 0.000 1.065 416 F CA -0.533 57.423 58.000 -0.074 0.000 0.934 416 F CB 2.110 41.050 39.000 -0.100 0.000 1.215 416 F HN 0.573 nan 8.300 nan 0.000 0.471 417 S N 0.451 116.258 115.700 0.177 0.000 2.752 417 S HA 0.528 4.998 4.470 0.000 0.000 0.284 417 S C 0.252 174.949 174.600 0.163 0.000 1.189 417 S CA -0.851 57.425 58.200 0.126 0.000 0.835 417 S CB 0.681 63.913 63.200 0.054 0.000 1.192 417 S HN 0.527 nan 8.310 nan 0.000 0.506 418 I N 1.042 121.697 120.570 0.142 0.000 2.493 418 I HA -0.106 4.064 4.170 0.000 0.000 0.254 418 I C 1.982 178.181 176.117 0.137 0.000 1.160 418 I CA 0.836 62.251 61.300 0.193 0.000 1.445 418 I CB -0.363 37.738 38.000 0.168 0.000 1.086 418 I HN 0.513 nan 8.210 nan 0.000 0.433 419 K N 0.889 121.333 120.400 0.073 0.000 2.148 419 K HA -0.074 4.246 4.320 0.000 0.000 0.204 419 K C 2.253 178.925 176.600 0.119 0.000 1.050 419 K CA 1.611 57.922 56.287 0.041 0.000 0.942 419 K CB -0.505 32.006 32.500 0.018 0.000 0.724 419 K HN 0.423 nan 8.250 nan 0.000 0.446 420 S N 0.707 116.491 115.700 0.140 0.000 2.436 420 S HA -0.059 4.411 4.470 0.000 0.000 0.228 420 S C 1.441 176.245 174.600 0.339 0.000 1.014 420 S CA 0.743 59.052 58.200 0.182 0.000 0.950 420 S CB -0.005 63.239 63.200 0.073 0.000 0.784 420 S HN 0.087 nan 8.310 nan 0.000 0.504 421 D N 1.566 122.181 120.400 0.359 0.000 2.183 421 D HA 0.045 4.685 4.640 0.000 0.000 0.203 421 D C 2.005 178.636 176.300 0.551 0.000 0.969 421 D CA 0.549 54.841 54.000 0.487 0.000 0.842 421 D CB -0.295 40.832 40.800 0.546 0.000 0.957 421 D HN 0.289 nan 8.370 nan 0.000 0.484 422 V N 0.809 120.874 119.914 0.251 0.000 2.343 422 V HA -0.188 3.932 4.120 0.000 0.000 0.247 422 V C 2.158 178.433 176.094 0.301 0.000 1.051 422 V CA 1.194 63.483 62.300 -0.019 0.000 1.036 422 V CB -0.380 31.246 31.823 -0.328 0.000 0.654 422 V HN 0.403 nan 8.190 nan 0.000 0.451 423 W N 1.257 122.674 121.300 0.195 0.000 2.333 423 W HA -0.243 4.417 4.660 0.000 0.000 0.316 423 W C 2.461 179.233 176.519 0.421 0.000 1.215 423 W CA 2.415 59.943 57.345 0.304 0.000 1.278 423 W CB -0.595 29.006 29.460 0.234 0.000 1.154 423 W HN 0.290 nan 8.180 nan 0.000 0.486 424 A N 0.088 123.367 122.820 0.764 0.000 1.972 424 A HA -0.236 4.084 4.320 0.000 0.000 0.219 424 A C 1.903 179.825 177.584 0.564 0.000 1.169 424 A CA 1.598 54.056 52.037 0.701 0.000 0.635 424 A CB -1.529 17.852 19.000 0.635 0.000 0.810 424 A HN 0.390 nan 8.150 nan 0.000 0.446 425 F N 1.206 121.394 119.950 0.397 0.000 2.171 425 F HA -0.019 4.508 4.527 0.000 0.000 0.300 425 F C 2.248 178.180 175.800 0.221 0.000 1.090 425 F CA 1.397 59.597 58.000 0.332 0.000 1.293 425 F CB -0.668 38.602 39.000 0.450 0.000 1.013 425 F HN 0.197 nan 8.300 nan 0.000 0.486 426 G N -0.157 108.712 108.800 0.115 0.000 2.422 426 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 426 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 426 G C 1.695 176.625 174.900 0.050 0.000 1.146 426 G CA 1.184 46.132 45.100 -0.253 0.000 0.769 426 G HN 0.352 nan 8.290 nan 0.000 0.547 427 V N 0.708 120.836 119.914 0.356 0.000 2.453 427 V HA -0.075 4.045 4.120 0.000 0.000 0.247 427 V C 2.604 178.869 176.094 0.285 0.000 1.048 427 V CA 1.374 63.870 62.300 0.327 0.000 1.049 427 V CB -0.354 31.541 31.823 0.120 0.000 0.672 427 V HN 0.363 nan 8.190 nan 0.000 0.457 428 L N -0.129 121.241 121.223 0.244 0.000 2.046 428 L HA -0.135 4.205 4.340 0.000 0.000 0.208 428 L C 2.169 179.038 176.870 -0.002 0.000 1.077 428 L CA 1.768 56.711 54.840 0.172 0.000 0.747 428 L CB -0.837 41.269 42.059 0.079 0.000 0.896 428 L HN 0.194 nan 8.230 nan 0.000 0.432 429 L N -1.817 119.289 121.223 -0.196 0.000 2.012 429 L HA -0.288 4.052 4.340 0.000 0.000 0.210 429 L C 2.458 179.326 176.870 -0.005 0.000 1.073 429 L CA 2.061 56.786 54.840 -0.191 0.000 0.748 429 L CB -0.553 41.358 42.059 -0.247 0.000 0.891 429 L HN 0.546 nan 8.230 nan 0.000 0.431 430 W N 1.103 122.369 121.300 -0.057 0.000 2.338 430 W HA -0.228 4.432 4.660 -0.000 0.000 0.304 430 W C 2.425 178.940 176.519 -0.008 0.000 1.212 430 W CA 1.830 59.181 57.345 0.009 0.000 1.264 430 W CB -0.007 29.515 29.460 0.105 0.000 1.142 430 W HN 0.137 nan 8.180 nan 0.000 0.512 431 E N -0.057 120.304 120.200 0.268 0.000 2.077 431 E HA -0.247 4.103 4.350 0.000 0.000 0.193 431 E C 2.120 178.678 176.600 -0.069 0.000 0.989 431 E CA 1.726 58.217 56.400 0.152 0.000 0.800 431 E CB -0.480 29.398 29.700 0.297 0.000 0.746 431 E HN 0.377 nan 8.360 nan 0.000 0.452 432 I N 1.164 121.680 120.570 -0.089 0.000 2.202 432 I HA -0.244 3.926 4.170 0.000 0.000 0.242 432 I C 2.564 178.478 176.117 -0.338 0.000 1.091 432 I CA 0.947 62.136 61.300 -0.185 0.000 1.368 432 I CB -0.330 37.575 38.000 -0.160 0.000 1.058 432 I HN 0.072 nan 8.210 nan 0.000 0.410 433 A N 0.432 123.062 122.820 -0.316 0.000 2.019 433 A HA -0.190 4.130 4.320 0.000 0.000 0.219 433 A C 2.161 179.489 177.584 -0.426 0.000 1.164 433 A CA 2.164 53.985 52.037 -0.360 0.000 0.644 433 A CB -0.948 17.882 19.000 -0.283 0.000 0.805 433 A HN 0.549 nan 8.150 nan 0.000 0.449 434 T N -6.840 107.411 114.554 -0.505 0.000 3.105 434 T HA 0.257 4.607 4.350 0.000 0.000 0.253 434 T C 0.257 174.895 174.700 -0.103 0.000 1.047 434 T CA 0.142 61.996 62.100 -0.410 0.000 0.944 434 T CB -0.619 67.770 68.868 -0.798 0.000 1.016 434 T HN 0.506 nan 8.240 nan 0.000 0.544 435 Y N 1.016 121.216 120.300 -0.168 0.000 3.689 435 Y HA -0.117 4.433 4.550 0.000 0.000 0.221 435 Y C 1.391 177.262 175.900 -0.048 0.000 1.247 435 Y CA 0.903 58.949 58.100 -0.091 0.000 1.671 435 Y CB -1.919 36.487 38.460 -0.089 0.000 1.521 435 Y HN 0.752 nan 8.280 nan 0.000 0.632 436 G N -0.913 107.914 108.800 0.045 0.000 2.140 436 G HA2 -0.292 3.668 3.960 0.000 0.000 0.211 436 G HA3 -0.292 3.668 3.960 0.000 0.000 0.211 436 G C 0.265 175.243 174.900 0.130 0.000 1.013 436 G CA -0.046 45.117 45.100 0.106 0.000 0.705 436 G HN 0.386 nan 8.290 nan 0.000 0.508 437 M N 0.612 120.260 119.600 0.081 0.000 2.226 437 M HA 0.377 4.857 4.480 0.000 0.000 0.324 437 M C 1.166 177.680 176.300 0.357 0.000 1.112 437 M CA 0.212 55.612 55.300 0.167 0.000 1.176 437 M CB 0.961 33.609 32.600 0.080 0.000 1.430 437 M HN 0.200 nan 8.290 nan 0.000 0.462 438 S N 1.717 117.615 115.700 0.331 0.000 2.545 438 S HA 0.371 4.841 4.470 0.000 0.000 0.275 438 S C -2.314 172.426 174.600 0.232 0.000 1.299 438 S CA -1.568 56.811 58.200 0.300 0.000 1.048 438 S CB 0.589 63.924 63.200 0.225 0.000 0.938 438 S HN 0.264 nan 8.310 nan 0.000 0.496 439 P HA 0.101 nan 4.420 nan 0.000 0.267 439 P C -0.886 176.197 177.300 -0.362 0.000 1.200 439 P CA 0.173 62.907 63.100 -0.610 0.000 0.772 439 P CB -0.096 31.114 31.700 -0.816 0.000 0.855 440 Y N -0.284 119.685 120.300 -0.553 0.000 2.981 440 Y HA -0.182 4.368 4.550 0.000 0.000 0.204 440 Y C -1.427 174.404 175.900 -0.115 0.000 1.265 440 Y CA -0.439 57.500 58.100 -0.269 0.000 0.941 440 Y CB -2.207 36.124 38.460 -0.215 0.000 1.254 440 Y HN 0.382 nan 8.280 nan 0.000 0.469 441 P HA 0.133 nan 4.420 nan 0.000 0.262 441 P C 1.185 178.536 177.300 0.086 0.000 1.199 441 P CA 1.720 64.881 63.100 0.101 0.000 0.763 441 P CB 1.276 33.070 31.700 0.157 0.000 0.790 442 G N 3.268 112.111 108.800 0.071 0.000 2.199 442 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 442 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 442 G C 0.110 175.026 174.900 0.026 0.000 0.982 442 G CA -0.233 44.895 45.100 0.048 0.000 0.632 442 G HN 0.524 nan 8.290 nan 0.000 0.529 443 I N 1.680 122.266 120.570 0.028 0.000 2.342 443 I HA 0.255 4.425 4.170 0.000 0.000 0.291 443 I C 0.173 176.275 176.117 -0.024 0.000 1.010 443 I CA -0.764 60.526 61.300 -0.017 0.000 1.308 443 I CB 1.158 39.138 38.000 -0.033 0.000 1.400 443 I HN 0.029 nan 8.210 nan 0.000 0.488 444 D N 5.597 125.974 120.400 -0.038 0.000 2.424 444 D HA 0.056 4.696 4.640 0.000 0.000 0.244 444 D C 1.179 177.450 176.300 -0.047 0.000 1.134 444 D CA 0.097 54.080 54.000 -0.029 0.000 0.881 444 D CB 1.307 42.090 40.800 -0.028 0.000 1.191 444 D HN 0.458 nan 8.370 nan 0.000 0.445 445 L N 2.883 124.091 121.223 -0.025 0.000 2.051 445 L HA -0.292 4.048 4.340 0.000 0.000 0.214 445 L C 2.548 179.395 176.870 -0.038 0.000 1.076 445 L CA 1.621 56.444 54.840 -0.029 0.000 0.758 445 L CB -0.665 41.401 42.059 0.012 0.000 0.890 445 L HN 0.477 nan 8.230 nan 0.000 0.433 446 S N -1.308 114.376 115.700 -0.027 0.000 2.500 446 S HA -0.171 4.299 4.470 0.000 0.000 0.239 446 S C 1.713 176.294 174.600 -0.031 0.000 0.989 446 S CA 0.786 58.971 58.200 -0.024 0.000 0.951 446 S CB -0.141 63.047 63.200 -0.020 0.000 0.759 446 S HN 0.459 nan 8.310 nan 0.000 0.523 447 Q N 0.311 120.076 119.800 -0.058 0.000 2.352 447 Q HA 0.294 4.634 4.340 0.000 0.000 0.212 447 Q C 2.218 178.153 176.000 -0.109 0.000 0.888 447 Q CA 0.314 56.071 55.803 -0.077 0.000 0.934 447 Q CB -0.279 28.397 28.738 -0.104 0.000 1.093 447 Q HN 0.513 nan 8.270 nan 0.000 0.523 448 V N 0.807 120.634 119.914 -0.146 0.000 2.231 448 V HA -0.320 3.800 4.120 0.000 0.000 0.248 448 V C 2.080 178.102 176.094 -0.119 0.000 1.054 448 V CA 2.244 64.398 62.300 -0.244 0.000 1.015 448 V CB -0.853 30.770 31.823 -0.333 0.000 0.638 448 V HN 0.289 nan 8.190 nan 0.000 0.444 449 Y N 0.665 120.893 120.300 -0.121 0.000 2.097 449 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 449 Y C 2.790 178.694 175.900 0.006 0.000 1.152 449 Y CA 2.286 60.360 58.100 -0.043 0.000 1.136 449 Y CB -0.239 38.191 38.460 -0.049 0.000 0.975 449 Y HN 0.196 nan 8.280 nan 0.000 0.498 450 E N 0.516 120.799 120.200 0.140 0.000 2.049 450 E HA -0.249 4.101 4.350 0.000 0.000 0.198 450 E C 2.279 178.842 176.600 -0.062 0.000 1.007 450 E CA 1.907 58.336 56.400 0.048 0.000 0.809 450 E CB -0.572 29.145 29.700 0.028 0.000 0.749 450 E HN 0.586 nan 8.360 nan 0.000 0.450 451 L N 0.267 121.443 121.223 -0.078 0.000 1.994 451 L HA -0.216 4.124 4.340 0.000 0.000 0.208 451 L C 2.753 179.637 176.870 0.024 0.000 1.071 451 L CA 0.953 55.752 54.840 -0.067 0.000 0.745 451 L CB -0.506 41.451 42.059 -0.171 0.000 0.892 451 L HN 0.153 nan 8.230 nan 0.000 0.431 452 L N -0.375 120.855 121.223 0.011 0.000 2.079 452 L HA -0.248 4.092 4.340 0.000 0.000 0.210 452 L C 2.579 179.455 176.870 0.010 0.000 1.081 452 L CA 1.408 56.315 54.840 0.112 0.000 0.752 452 L CB -0.537 41.605 42.059 0.139 0.000 0.896 452 L HN 0.369 nan 8.230 nan 0.000 0.433 453 E N 0.405 120.455 120.200 -0.250 0.000 2.204 453 E HA -0.178 4.173 4.350 0.000 0.000 0.194 453 E C 1.316 177.635 176.600 -0.468 0.000 0.989 453 E CA 0.760 56.747 56.400 -0.690 0.000 0.824 453 E CB 0.301 29.664 29.700 -0.563 0.000 0.756 453 E HN 0.270 nan 8.360 nan 0.000 0.477 454 K N 0.709 120.979 120.400 -0.215 0.000 2.476 454 K HA 0.008 4.328 4.320 0.000 0.000 0.196 454 K C -0.307 176.256 176.600 -0.062 0.000 1.025 454 K CA 0.332 56.541 56.287 -0.131 0.000 1.138 454 K CB 0.465 32.926 32.500 -0.065 0.000 0.860 454 K HN 0.134 nan 8.250 nan 0.000 0.515 455 D N -0.539 119.826 120.400 -0.059 0.000 3.070 455 D HA -0.228 4.412 4.640 0.000 0.000 0.210 455 D C -0.214 176.133 176.300 0.078 0.000 1.103 455 D CA 0.701 54.711 54.000 0.015 0.000 0.980 455 D CB -1.768 39.025 40.800 -0.012 0.000 1.100 455 D HN 0.389 nan 8.370 nan 0.000 0.423 456 Y N 1.781 122.081 120.300 -0.000 0.000 2.497 456 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 456 Y C 0.469 176.392 175.900 0.039 0.000 1.199 456 Y CA 0.377 58.488 58.100 0.018 0.000 1.425 456 Y CB 0.551 39.012 38.460 0.001 0.000 1.291 456 Y HN -0.157 nan 8.280 nan 0.000 0.562 457 R N 6.235 126.273 120.500 -0.770 0.000 2.584 457 R HA 0.273 4.613 4.340 0.000 0.000 0.276 457 R C -0.921 174.956 176.300 -0.705 0.000 1.046 457 R CA -0.997 54.777 56.100 -0.544 0.000 0.906 457 R CB 1.753 31.968 30.300 -0.141 0.000 1.215 457 R HN 0.879 nan 8.270 nan 0.000 0.449 458 M N 2.417 121.617 119.600 -0.666 0.000 2.246 458 M HA -0.033 4.447 4.480 0.000 0.000 0.327 458 M C 1.164 177.476 176.300 0.021 0.000 1.090 458 M CA 1.051 56.079 55.300 -0.453 0.000 1.087 458 M CB 0.210 32.305 32.600 -0.840 0.000 1.587 458 M HN 0.449 nan 8.290 nan 0.000 0.444 459 E N 2.842 123.090 120.200 0.079 0.000 2.280 459 E HA 0.314 4.664 4.350 0.000 0.000 0.261 459 E C -0.476 176.119 176.600 -0.008 0.000 1.088 459 E CA -0.990 55.465 56.400 0.091 0.000 0.915 459 E CB 0.818 30.517 29.700 -0.002 0.000 1.141 459 E HN 0.579 nan 8.360 nan 0.000 0.433 460 R N 1.272 121.368 120.500 -0.673 0.000 2.502 460 R HA 0.087 4.427 4.340 0.000 0.000 0.292 460 R C -2.067 174.090 176.300 -0.238 0.000 0.998 460 R CA -0.953 54.676 56.100 -0.786 0.000 1.056 460 R CB -0.045 29.658 30.300 -0.995 0.000 0.939 460 R HN 0.361 nan 8.270 nan 0.000 0.411 461 P HA -0.020 nan 4.420 nan 0.000 0.271 461 P C -1.112 176.107 177.300 -0.134 0.000 1.216 461 P CA -0.189 62.821 63.100 -0.149 0.000 0.776 461 P CB 0.670 32.171 31.700 -0.332 0.000 0.881 462 E N 1.836 121.979 120.200 -0.096 0.000 2.585 462 E HA 0.149 4.499 4.350 0.000 0.000 0.252 462 E C 1.042 177.602 176.600 -0.067 0.000 0.981 462 E CA 1.040 57.396 56.400 -0.072 0.000 0.943 462 E CB -0.657 29.014 29.700 -0.047 0.000 0.923 462 E HN 0.751 nan 8.360 nan 0.000 0.486 463 G N 3.222 111.985 108.800 -0.062 0.000 2.194 463 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 463 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 463 G C 0.215 175.081 174.900 -0.057 0.000 0.987 463 G CA -0.064 45.008 45.100 -0.046 0.000 0.635 463 G HN 0.728 nan 8.290 nan 0.000 0.520 464 C N 4.475 123.728 119.300 -0.079 0.000 2.464 464 C HA 0.621 5.081 4.460 0.000 0.000 0.370 464 C C -1.022 173.941 174.990 -0.045 0.000 1.267 464 C CA -1.864 57.113 59.018 -0.069 0.000 1.781 464 C CB 0.099 27.791 27.740 -0.081 0.000 2.431 464 C HN 0.457 nan 8.230 nan 0.000 0.556 465 P HA 0.008 nan 4.420 nan 0.000 0.265 465 P C 0.654 177.959 177.300 0.008 0.000 1.193 465 P CA 0.631 63.719 63.100 -0.020 0.000 0.765 465 P CB 0.505 32.188 31.700 -0.028 0.000 0.823 466 E N 2.590 122.793 120.200 0.006 0.000 2.095 466 E HA -0.330 4.021 4.350 0.000 0.000 0.212 466 E C 1.671 178.294 176.600 0.037 0.000 1.044 466 E CA 2.090 58.511 56.400 0.036 0.000 0.857 466 E CB -0.136 29.570 29.700 0.011 0.000 0.764 466 E HN 0.228 nan 8.360 nan 0.000 0.462 467 K N 0.316 120.708 120.400 -0.012 0.000 2.103 467 K HA -0.118 4.202 4.320 0.000 0.000 0.207 467 K C 1.943 178.492 176.600 -0.085 0.000 1.048 467 K CA 1.559 57.813 56.287 -0.055 0.000 0.930 467 K CB -0.517 31.940 32.500 -0.072 0.000 0.716 467 K HN 0.153 nan 8.250 nan 0.000 0.444 468 V N 0.329 120.216 119.914 -0.046 0.000 2.427 468 V HA -0.193 3.927 4.120 0.000 0.000 0.248 468 V C 2.048 178.123 176.094 -0.031 0.000 1.051 468 V CA 1.764 64.037 62.300 -0.045 0.000 1.048 468 V CB -0.713 31.135 31.823 0.043 0.000 0.666 468 V HN 0.336 nan 8.190 nan 0.000 0.456 469 Y N 1.462 121.696 120.300 -0.109 0.000 2.242 469 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 469 Y C 2.428 178.228 175.900 -0.167 0.000 1.137 469 Y CA 1.698 59.727 58.100 -0.119 0.000 1.181 469 Y CB -0.239 38.183 38.460 -0.063 0.000 0.989 469 Y HN 0.398 nan 8.280 nan 0.000 0.527 470 E N 0.078 120.162 120.200 -0.194 0.000 2.085 470 E HA -0.244 4.106 4.350 0.000 0.000 0.194 470 E C 2.269 178.666 176.600 -0.337 0.000 0.994 470 E CA 1.607 57.847 56.400 -0.267 0.000 0.801 470 E CB -0.394 29.221 29.700 -0.141 0.000 0.743 470 E HN 0.467 nan 8.360 nan 0.000 0.453 471 L N 0.274 121.313 121.223 -0.306 0.000 2.046 471 L HA -0.204 4.136 4.340 0.000 0.000 0.208 471 L C 2.620 179.227 176.870 -0.438 0.000 1.077 471 L CA 0.954 55.606 54.840 -0.314 0.000 0.747 471 L CB -0.241 41.636 42.059 -0.302 0.000 0.896 471 L HN 0.268 nan 8.230 nan 0.000 0.432 472 M N -0.983 118.275 119.600 -0.569 0.000 2.073 472 M HA -0.243 4.237 4.480 0.000 0.000 0.258 472 M C 2.451 177.954 176.300 -1.330 0.000 1.070 472 M CA 1.745 56.434 55.300 -1.018 0.000 1.103 472 M CB -0.268 31.754 32.600 -0.963 0.000 1.321 472 M HN 0.155 nan 8.290 nan 0.000 0.405 473 R N -0.182 119.757 120.500 -0.935 0.000 2.096 473 R HA -0.039 4.301 4.340 0.000 0.000 0.235 473 R C 2.122 178.204 176.300 -0.364 0.000 1.127 473 R CA 1.561 57.321 56.100 -0.566 0.000 0.968 473 R CB -1.201 28.817 30.300 -0.470 0.000 0.861 473 R HN 0.444 nan 8.270 nan 0.000 0.440 474 A N 0.355 122.962 122.820 -0.355 0.000 1.930 474 A HA -0.136 4.184 4.320 0.000 0.000 0.217 474 A C 2.513 179.968 177.584 -0.216 0.000 1.175 474 A CA 1.316 53.221 52.037 -0.219 0.000 0.627 474 A CB -0.745 18.140 19.000 -0.193 0.000 0.815 474 A HN 0.375 nan 8.150 nan 0.000 0.443 475 C N -2.101 116.979 119.300 -0.366 0.000 2.432 475 C HA -0.085 4.375 4.460 0.000 0.000 0.280 475 C C 1.391 176.219 174.990 -0.271 0.000 1.353 475 C CA -0.079 58.748 59.018 -0.319 0.000 1.766 475 C CB -1.371 26.115 27.740 -0.423 0.000 1.924 475 C HN 0.806 nan 8.230 nan 0.000 0.509 476 W N 0.888 121.913 121.300 -0.458 0.000 3.269 476 W HA 0.310 4.970 4.660 -0.000 0.000 0.413 476 W C 0.530 176.975 176.519 -0.123 0.000 1.057 476 W CA -0.579 56.279 57.345 -0.811 0.000 1.953 476 W CB -1.202 27.662 29.460 -0.995 0.000 1.053 476 W HN 0.371 nan 8.180 nan 0.000 0.753 477 Q N 0.234 120.166 119.800 0.220 0.000 2.364 477 Q HA -0.100 4.241 4.340 0.000 0.000 0.267 477 Q C 1.441 177.712 176.000 0.451 0.000 0.999 477 Q CA 0.118 56.085 55.803 0.273 0.000 0.886 477 Q CB 1.070 29.902 28.738 0.156 0.000 1.243 477 Q HN 0.370 nan 8.270 nan 0.000 0.415 478 W N 3.972 125.420 121.300 0.246 0.000 2.355 478 W HA -0.149 4.511 4.660 0.000 0.000 0.309 478 W C 0.375 176.972 176.519 0.129 0.000 1.206 478 W CA 0.916 58.379 57.345 0.196 0.000 1.284 478 W CB 0.268 29.785 29.460 0.095 0.000 1.145 478 W HN 0.544 nan 8.180 nan 0.000 0.502 479 N N 1.940 120.779 118.700 0.232 0.000 2.411 479 N HA 0.024 4.764 4.740 0.000 0.000 0.259 479 N C -1.477 174.063 175.510 0.049 0.000 1.103 479 N CA -1.361 51.748 53.050 0.097 0.000 0.954 479 N CB 1.208 39.788 38.487 0.154 0.000 1.085 479 N HN -0.054 nan 8.380 nan 0.000 0.485 480 P HA -0.182 nan 4.420 nan 0.000 0.217 480 P C 1.054 178.363 177.300 0.015 0.000 1.148 480 P CA 1.282 64.385 63.100 0.005 0.000 0.828 480 P CB 0.101 31.776 31.700 -0.042 0.000 0.783 481 S N -1.247 114.460 115.700 0.012 0.000 2.474 481 S HA -0.098 4.372 4.470 0.000 0.000 0.235 481 S C 1.500 176.109 174.600 0.016 0.000 0.997 481 S CA 0.870 59.075 58.200 0.010 0.000 0.949 481 S CB -0.900 62.306 63.200 0.010 0.000 0.766 481 S HN 0.069 nan 8.310 nan 0.000 0.517 482 D N 1.333 121.753 120.400 0.035 0.000 2.349 482 D HA 0.129 4.769 4.640 0.000 0.000 0.215 482 D C 0.522 176.831 176.300 0.015 0.000 1.016 482 D CA 0.217 54.237 54.000 0.033 0.000 0.870 482 D CB 0.116 40.954 40.800 0.063 0.000 0.917 482 D HN 0.508 nan 8.370 nan 0.000 0.524 483 R N 1.657 122.164 120.500 0.013 0.000 2.490 483 R HA 0.257 4.597 4.340 0.000 0.000 0.278 483 R C -2.123 174.139 176.300 -0.064 0.000 1.069 483 R CA -1.249 54.839 56.100 -0.020 0.000 1.080 483 R CB 0.423 30.725 30.300 0.003 0.000 1.030 483 R HN 0.006 nan 8.270 nan 0.000 0.491 484 P HA 0.011 nan 4.420 nan 0.000 0.274 484 P C -0.662 176.538 177.300 -0.168 0.000 1.237 484 P CA -0.370 62.664 63.100 -0.110 0.000 0.793 484 P CB 1.079 32.711 31.700 -0.114 0.000 0.977 485 S N 0.414 116.038 115.700 -0.127 0.000 2.645 485 S HA 0.236 4.706 4.470 0.000 0.000 0.266 485 S C 1.043 175.548 174.600 -0.158 0.000 1.258 485 S CA -0.389 57.724 58.200 -0.145 0.000 0.990 485 S CB -0.054 63.124 63.200 -0.036 0.000 0.967 485 S HN 0.230 nan 8.310 nan 0.000 0.556 486 F N 0.736 120.662 119.950 -0.040 0.000 2.293 486 F HA 0.072 4.599 4.527 0.000 0.000 0.300 486 F C 2.674 178.466 175.800 -0.012 0.000 1.086 486 F CA 0.944 58.893 58.000 -0.084 0.000 1.375 486 F CB -1.147 37.782 39.000 -0.119 0.000 1.045 486 F HN 0.778 nan 8.300 nan 0.000 0.516 487 A N 0.040 122.966 122.820 0.177 0.000 1.877 487 A HA -0.196 4.125 4.320 0.000 0.000 0.216 487 A C 2.150 179.813 177.584 0.132 0.000 1.186 487 A CA 1.763 53.893 52.037 0.156 0.000 0.620 487 A CB -0.737 18.326 19.000 0.106 0.000 0.822 487 A HN 0.413 nan 8.150 nan 0.000 0.443 488 E N -0.284 119.955 120.200 0.065 0.000 2.110 488 E HA -0.143 4.207 4.350 0.000 0.000 0.193 488 E C 1.888 178.500 176.600 0.021 0.000 0.988 488 E CA 1.199 57.614 56.400 0.024 0.000 0.804 488 E CB -0.293 29.397 29.700 -0.017 0.000 0.745 488 E HN 0.699 nan 8.360 nan 0.000 0.458 489 I N 0.649 121.242 120.570 0.038 0.000 2.202 489 I HA -0.271 3.899 4.170 0.000 0.000 0.242 489 I C 2.716 178.943 176.117 0.184 0.000 1.091 489 I CA 1.174 62.504 61.300 0.050 0.000 1.368 489 I CB -0.456 37.584 38.000 0.067 0.000 1.058 489 I HN 0.255 nan 8.210 nan 0.000 0.410 490 H N 0.784 119.955 119.070 0.168 0.000 2.352 490 H HA -0.250 4.306 4.556 0.000 0.000 0.299 490 H C 2.251 177.698 175.328 0.199 0.000 1.097 490 H CA 2.005 58.190 56.048 0.229 0.000 1.311 490 H CB 0.254 30.105 29.762 0.148 0.000 1.377 490 H HN 0.265 nan 8.280 nan 0.000 0.504 491 Q N 0.983 120.810 119.800 0.046 0.000 2.124 491 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 491 Q C 2.320 178.305 176.000 -0.024 0.000 0.977 491 Q CA 1.812 57.603 55.803 -0.021 0.000 0.850 491 Q CB -0.512 28.241 28.738 0.025 0.000 0.901 491 Q HN 0.492 nan 8.270 nan 0.000 0.429 492 A N -0.738 122.060 122.820 -0.038 0.000 1.933 492 A HA -0.110 4.210 4.320 0.000 0.000 0.218 492 A C 1.792 179.322 177.584 -0.090 0.000 1.175 492 A CA 1.319 53.291 52.037 -0.109 0.000 0.628 492 A CB -0.773 18.096 19.000 -0.219 0.000 0.814 492 A HN 0.455 nan 8.150 nan 0.000 0.444 493 F N 0.045 120.022 119.950 0.044 0.000 2.206 493 F HA -0.009 4.518 4.527 0.000 0.000 0.298 493 F C 2.421 178.349 175.800 0.213 0.000 1.090 493 F CA 1.372 59.452 58.000 0.132 0.000 1.323 493 F CB -0.370 38.745 39.000 0.191 0.000 1.028 493 F HN 0.305 nan 8.300 nan 0.000 0.492 494 E N -0.654 119.669 120.200 0.205 0.000 2.072 494 E HA -0.159 4.191 4.350 0.000 0.000 0.191 494 E C 2.099 178.809 176.600 0.183 0.000 0.985 494 E CA 1.697 58.178 56.400 0.135 0.000 0.801 494 E CB -0.271 29.383 29.700 -0.076 0.000 0.750 494 E HN 0.261 nan 8.360 nan 0.000 0.452 495 T N 1.115 115.732 114.554 0.104 0.000 2.833 495 T HA -0.153 4.197 4.350 0.000 0.000 0.269 495 T C 1.849 176.604 174.700 0.091 0.000 1.054 495 T CA 1.041 63.185 62.100 0.073 0.000 1.135 495 T CB -0.082 68.799 68.868 0.023 0.000 0.869 495 T HN 0.140 nan 8.240 nan 0.000 0.466 496 M N 0.087 119.753 119.600 0.109 0.000 2.086 496 M HA 0.011 4.491 4.480 0.000 0.000 0.261 496 M C 0.386 176.706 176.300 0.033 0.000 1.067 496 M CA 1.174 56.497 55.300 0.038 0.000 1.116 496 M CB -0.592 32.008 32.600 -0.000 0.000 1.348 496 M HN 0.121 nan 8.290 nan 0.000 0.407 497 F N 2.630 122.619 119.950 0.065 0.000 2.563 497 F HA -0.097 4.430 4.527 0.000 0.000 0.323 497 F C 1.299 177.115 175.800 0.027 0.000 1.297 497 F CA 0.605 58.635 58.000 0.049 0.000 1.026 497 F CB -0.660 38.372 39.000 0.054 0.000 1.410 497 F HN 0.300 nan 8.300 nan 0.000 0.656 498 Q N 0.458 120.322 119.800 0.106 0.000 2.063 498 Q HA 0.264 4.604 4.340 0.000 0.000 0.245 498 Q C -0.203 175.821 176.000 0.040 0.000 0.828 498 Q CA -0.397 55.449 55.803 0.071 0.000 1.089 498 Q CB 0.256 29.020 28.738 0.043 0.000 1.232 498 Q HN 0.498 nan 8.270 nan 0.000 0.445 499 E N 0.000 120.225 120.200 0.041 0.000 2.725 499 E HA 0.000 4.350 4.350 0.000 0.000 0.291 499 E CA 0.000 56.410 56.400 0.017 0.000 0.976 499 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 499 E HN 0.000 nan 8.360 nan 0.000 0.440