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 3dk3_1_B DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LXXXXMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVSAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT FTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDPSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI SDE 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.350 176.300 0.083 0.000 2.045 233 D CA 0.000 54.066 54.000 0.110 0.000 0.868 233 D CB 0.000 40.895 40.800 0.157 0.000 0.688 234 K N 1.412 121.831 120.400 0.031 0.000 2.288 234 K HA -0.055 4.265 4.320 0.000 0.000 0.201 234 K C 1.630 178.137 176.600 -0.154 0.000 1.048 234 K CA 1.062 57.280 56.287 -0.114 0.000 0.956 234 K CB -0.542 31.802 32.500 -0.259 0.000 0.746 234 K HN 0.566 nan 8.250 nan 0.000 0.461 235 W N 1.374 122.705 121.300 0.051 0.000 2.770 235 W HA 0.170 4.830 4.660 0.000 0.000 0.256 235 W C 0.429 176.977 176.519 0.047 0.000 1.291 235 W CA -0.451 56.925 57.345 0.052 0.000 1.396 235 W CB 0.643 30.129 29.460 0.043 0.000 1.114 235 W HN 0.089 nan 8.180 nan 0.000 0.637 236 E N 1.357 121.694 120.200 0.229 0.000 2.366 236 E HA 0.090 4.440 4.350 0.000 0.000 0.266 236 E C 0.179 176.842 176.600 0.104 0.000 1.015 236 E CA 0.733 57.223 56.400 0.151 0.000 0.906 236 E CB 0.317 30.087 29.700 0.116 0.000 0.979 236 E HN 0.136 nan 8.360 nan 0.000 0.443 237 M N 1.109 120.752 119.600 0.072 0.000 2.727 237 M HA 0.375 4.855 4.480 0.000 0.000 0.300 237 M C 0.407 176.700 176.300 -0.012 0.000 1.246 237 M CA -0.988 54.332 55.300 0.034 0.000 0.835 237 M CB 1.221 33.809 32.600 -0.021 0.000 1.755 237 M HN 0.334 nan 8.290 nan 0.000 0.473 238 E N 0.565 120.755 120.200 -0.017 0.000 2.343 238 E HA 0.218 4.568 4.350 0.000 0.000 0.269 238 E C 0.531 177.060 176.600 -0.120 0.000 1.047 238 E CA -0.347 56.019 56.400 -0.057 0.000 0.874 238 E CB 0.860 30.547 29.700 -0.022 0.000 1.033 238 E HN 0.791 nan 8.360 nan 0.000 0.409 239 R N 0.769 121.149 120.500 -0.201 0.000 2.148 239 R HA -0.082 4.258 4.340 0.000 0.000 0.223 239 R C 2.468 178.664 176.300 -0.174 0.000 1.088 239 R CA 1.890 57.790 56.100 -0.334 0.000 0.985 239 R CB -0.514 29.496 30.300 -0.483 0.000 0.880 239 R HN 0.809 nan 8.270 nan 0.000 0.451 240 T N -0.745 113.750 114.554 -0.099 0.000 3.113 240 T HA -0.081 4.269 4.350 0.000 0.000 0.263 240 T C 1.110 175.816 174.700 0.010 0.000 1.143 240 T CA 1.176 63.253 62.100 -0.038 0.000 1.090 240 T CB -0.159 68.692 68.868 -0.027 0.000 0.922 240 T HN 0.111 nan 8.240 nan 0.000 0.521 241 D N 0.290 120.697 120.400 0.011 0.000 2.269 241 D HA 0.059 4.699 4.640 0.000 0.000 0.208 241 D C 0.398 176.748 176.300 0.082 0.000 0.963 241 D CA 0.487 54.534 54.000 0.078 0.000 0.864 241 D CB 0.284 41.119 40.800 0.059 0.000 0.936 241 D HN 0.423 nan 8.370 nan 0.000 0.505 242 I N 0.808 121.401 120.570 0.039 0.000 2.378 242 I HA 0.189 4.359 4.170 0.000 0.000 0.291 242 I C -0.009 176.161 176.117 0.087 0.000 0.992 242 I CA -0.377 60.966 61.300 0.072 0.000 1.154 242 I CB 1.486 39.547 38.000 0.102 0.000 1.315 242 I HN -0.325 nan 8.210 nan 0.000 0.448 243 T N 6.760 121.362 114.554 0.081 0.000 2.727 243 T HA 0.385 4.735 4.350 0.000 0.000 0.298 243 T C 0.492 175.215 174.700 0.037 0.000 0.942 243 T CA -0.525 61.607 62.100 0.054 0.000 0.997 243 T CB 0.487 69.383 68.868 0.048 0.000 0.917 243 T HN 0.268 nan 8.240 nan 0.000 0.487 244 M N 3.454 123.065 119.600 0.018 0.000 2.162 244 M HA 0.267 4.747 4.480 0.000 0.000 0.356 244 M C 0.657 176.950 176.300 -0.012 0.000 1.303 244 M CA -0.158 55.129 55.300 -0.022 0.000 1.116 244 M CB 0.591 33.130 32.600 -0.102 0.000 1.632 244 M HN 0.376 nan 8.290 nan 0.000 0.469 245 K N 0.549 120.964 120.400 0.025 0.000 2.096 245 K HA 0.624 4.944 4.320 0.000 0.000 0.263 245 K C 0.441 177.124 176.600 0.138 0.000 1.013 245 K CA -0.120 56.199 56.287 0.053 0.000 1.218 245 K CB -0.210 32.307 32.500 0.030 0.000 1.961 245 K HN 0.854 nan 8.250 nan 0.000 0.851 246 H N 0.429 119.585 119.070 0.143 0.000 2.607 246 H HA 0.432 4.988 4.556 0.000 0.000 0.367 246 H C 0.282 175.756 175.328 0.244 0.000 1.181 246 H CA 0.069 56.231 56.048 0.191 0.000 1.402 246 H CB 0.157 29.986 29.762 0.112 0.000 1.474 246 H HN 0.435 nan 8.280 nan 0.000 0.596 247 K N 1.481 121.981 120.400 0.167 0.000 2.412 247 K HA 0.269 4.589 4.320 0.000 0.000 0.281 247 K C -0.311 176.284 176.600 -0.009 0.000 1.027 247 K CA -0.205 56.000 56.287 -0.136 0.000 0.989 247 K CB -0.072 32.231 32.500 -0.328 0.000 0.935 247 K HN 0.567 nan 8.250 nan 0.000 0.475 248 L N 1.676 122.917 121.223 0.029 0.000 2.421 248 L HA 0.518 4.858 4.340 0.000 0.000 0.263 248 L C 1.023 177.976 176.870 0.139 0.000 1.122 248 L CA 0.215 55.137 54.840 0.137 0.000 0.804 248 L CB 0.571 42.769 42.059 0.232 0.000 1.150 248 L HN 0.816 nan 8.230 nan 0.000 0.457 249 G N -0.408 108.485 108.800 0.156 0.000 2.166 249 G HA2 0.034 3.994 3.960 0.000 0.000 0.260 249 G HA3 0.034 3.994 3.960 0.000 0.000 0.260 249 G C 1.036 175.937 174.900 0.002 0.000 0.986 249 G CA 0.547 45.720 45.100 0.123 0.000 0.683 249 G HN 2.213 nan 8.290 nan 0.000 0.527 250 G N -1.207 107.601 108.800 0.013 0.000 2.153 250 G HA2 0.287 4.247 3.960 0.000 0.000 0.252 250 G HA3 0.287 4.247 3.960 0.000 0.000 0.252 250 G C 1.792 176.664 174.900 -0.046 0.000 0.994 250 G CA 0.876 45.968 45.100 -0.013 0.000 0.698 250 G HN 2.613 nan 8.290 nan 0.000 0.521 251 G N -0.875 107.889 108.800 -0.060 0.000 2.157 251 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 251 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 251 G C 1.135 175.970 174.900 -0.107 0.000 0.979 251 G CA 1.291 46.343 45.100 -0.080 0.000 0.650 251 G HN 1.853 nan 8.290 nan 0.000 0.529 252 Q N -0.974 118.703 119.800 -0.206 0.000 2.297 252 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 252 Q C 1.762 177.540 176.000 -0.370 0.000 0.962 252 Q CA 1.385 56.987 55.803 -0.336 0.000 0.879 252 Q CB -0.235 28.205 28.738 -0.496 0.000 0.947 252 Q HN 0.649 nan 8.270 nan 0.000 0.462 253 Y N 0.553 120.846 120.300 -0.012 0.000 2.468 253 Y HA 0.358 4.908 4.550 0.000 0.000 0.268 253 Y C 1.349 177.260 175.900 0.017 0.000 1.177 253 Y CA -0.071 58.039 58.100 0.016 0.000 1.265 253 Y CB 0.893 39.377 38.460 0.038 0.000 1.103 253 Y HN 0.366 nan 8.280 nan 0.000 0.522 254 G N 0.685 109.529 108.800 0.073 0.000 2.503 254 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 254 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 254 G C -0.201 174.689 174.900 -0.016 0.000 1.179 254 G CA -0.484 44.638 45.100 0.035 0.000 0.944 254 G HN 0.143 nan 8.290 nan 0.000 0.580 255 E N 1.091 121.297 120.200 0.011 0.000 2.392 255 E HA 0.387 4.737 4.350 0.000 0.000 0.307 255 E C 0.079 176.677 176.600 -0.002 0.000 1.505 255 E CA 0.139 56.535 56.400 -0.006 0.000 1.716 255 E CB 0.285 30.070 29.700 0.141 0.000 1.450 255 E HN 0.482 nan 8.360 nan 0.000 0.484 256 V N 1.950 121.797 119.914 -0.111 0.000 2.370 256 V HA 0.309 4.429 4.120 0.000 0.000 0.283 256 V C -0.472 175.533 176.094 -0.149 0.000 1.023 256 V CA -0.734 61.577 62.300 0.019 0.000 0.857 256 V CB 0.370 32.294 31.823 0.170 0.000 0.985 256 V HN 0.220 nan 8.190 nan 0.000 0.443 257 Y N 1.477 121.823 120.300 0.077 0.000 2.509 257 Y HA 0.450 5.000 4.550 0.000 0.000 0.341 257 Y C 0.463 176.417 175.900 0.089 0.000 1.038 257 Y CA -0.858 57.279 58.100 0.063 0.000 1.089 257 Y CB 1.584 40.041 38.460 -0.006 0.000 1.241 257 Y HN 0.620 nan 8.280 nan 0.000 0.468 258 E N 1.058 121.408 120.200 0.251 0.000 2.316 258 E HA 0.485 4.835 4.350 0.000 0.000 0.275 258 E C -0.404 176.234 176.600 0.064 0.000 1.029 258 E CA -0.162 56.315 56.400 0.128 0.000 0.871 258 E CB 0.596 30.311 29.700 0.025 0.000 1.022 258 E HN 0.872 nan 8.360 nan 0.000 0.418 259 G N 1.759 110.566 108.800 0.012 0.000 2.680 259 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 259 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 259 G C -1.422 173.483 174.900 0.010 0.000 1.355 259 G CA -0.533 44.578 45.100 0.019 0.000 0.903 259 G HN 0.425 nan 8.290 nan 0.000 0.474 260 V N 0.783 120.730 119.914 0.055 0.000 2.443 260 V HA 0.323 4.443 4.120 0.000 0.000 0.293 260 V C -0.962 175.260 176.094 0.213 0.000 1.021 260 V CA -0.912 61.451 62.300 0.104 0.000 0.848 260 V CB 1.766 33.628 31.823 0.065 0.000 0.998 260 V HN 0.723 nan 8.190 nan 0.000 0.424 261 W N 5.303 126.650 121.300 0.079 0.000 2.529 261 W HA 0.288 4.948 4.660 0.000 0.000 0.319 261 W C 1.115 177.705 176.519 0.119 0.000 1.362 261 W CA -0.834 56.588 57.345 0.128 0.000 1.348 261 W CB 0.483 30.048 29.460 0.176 0.000 1.403 261 W HN 0.705 nan 8.180 nan 0.000 0.519 262 K N 3.861 124.536 120.400 0.458 0.000 2.009 262 K HA -0.245 4.075 4.320 0.000 0.000 0.210 262 K C 2.369 179.040 176.600 0.120 0.000 1.049 262 K CA 2.526 58.950 56.287 0.228 0.000 0.929 262 K CB -0.095 32.507 32.500 0.170 0.000 0.714 262 K HN 0.327 nan 8.250 nan 0.000 0.440 263 K N 0.494 120.952 120.400 0.097 0.000 2.283 263 K HA -0.127 4.194 4.320 0.000 0.000 0.202 263 K C 1.507 177.787 176.600 -0.533 0.000 1.048 263 K CA 1.497 57.639 56.287 -0.241 0.000 0.948 263 K CB -0.636 31.671 32.500 -0.323 0.000 0.742 263 K HN 0.345 nan 8.250 nan 0.000 0.458 264 Y N -1.277 118.859 120.300 -0.273 0.000 2.500 264 Y HA 0.382 4.932 4.550 0.000 0.000 0.246 264 Y C 1.835 177.663 175.900 -0.119 0.000 1.146 264 Y CA 0.128 58.056 58.100 -0.287 0.000 1.230 264 Y CB 0.497 38.626 38.460 -0.553 0.000 1.214 264 Y HN 0.395 nan 8.280 nan 0.000 0.526 265 S N 0.767 116.513 115.700 0.076 0.000 3.533 265 S HA -0.238 4.232 4.470 0.000 0.000 0.347 265 S C -0.063 174.594 174.600 0.095 0.000 1.101 265 S CA 0.846 59.092 58.200 0.076 0.000 1.009 265 S CB -2.104 61.115 63.200 0.031 0.000 0.916 265 S HN 0.321 nan 8.310 nan 0.000 0.496 266 L N 2.121 123.439 121.223 0.158 0.000 2.295 266 L HA 0.672 5.012 4.340 0.000 0.000 0.285 266 L C 0.415 177.378 176.870 0.156 0.000 1.035 266 L CA 0.015 54.943 54.840 0.148 0.000 0.806 266 L CB 1.651 43.802 42.059 0.154 0.000 1.214 266 L HN 0.240 nan 8.230 nan 0.000 0.426 267 T N 5.124 119.715 114.554 0.063 0.000 2.814 267 T HA 0.496 4.846 4.350 0.000 0.000 0.297 267 T C -0.051 174.688 174.700 0.065 0.000 0.956 267 T CA -0.086 61.987 62.100 -0.046 0.000 1.123 267 T CB 0.502 69.207 68.868 -0.271 0.000 0.902 267 T HN 0.580 nan 8.240 nan 0.000 0.528 268 V N 0.062 120.021 119.914 0.076 0.000 3.126 268 V HA 1.018 5.138 4.120 0.000 0.000 0.314 268 V C -0.462 175.769 176.094 0.229 0.000 1.138 268 V CA -1.669 60.745 62.300 0.190 0.000 1.034 268 V CB 1.710 33.636 31.823 0.172 0.000 1.075 268 V HN 0.955 nan 8.190 nan 0.000 0.442 269 A N 1.120 124.093 122.820 0.256 0.000 2.318 269 A HA 0.870 5.190 4.320 0.000 0.000 0.324 269 A C -0.758 176.925 177.584 0.165 0.000 1.170 269 A CA -0.657 51.527 52.037 0.244 0.000 0.810 269 A CB 1.436 20.551 19.000 0.192 0.000 1.198 269 A HN 1.362 nan 8.150 nan 0.000 0.484 270 V N 2.946 122.949 119.914 0.148 0.000 2.483 270 V HA 0.361 4.481 4.120 0.000 0.000 0.297 270 V C -0.006 176.148 176.094 0.100 0.000 1.027 270 V CA -0.692 61.641 62.300 0.054 0.000 0.855 270 V CB 1.660 33.396 31.823 -0.145 0.000 0.995 270 V HN 0.932 nan 8.190 nan 0.000 0.424 271 K N 3.276 123.737 120.400 0.103 0.000 2.201 271 K HA 0.670 4.990 4.320 0.000 0.000 0.278 271 K C 0.016 176.729 176.600 0.188 0.000 1.027 271 K CA -0.230 56.114 56.287 0.095 0.000 0.909 271 K CB 1.270 33.624 32.500 -0.243 0.000 1.062 271 K HN 0.910 nan 8.250 nan 0.000 0.465 272 T N 0.788 115.445 114.554 0.171 0.000 2.926 272 T HA 0.527 4.877 4.350 0.000 0.000 0.289 272 T C -0.626 174.036 174.700 -0.064 0.000 1.054 272 T CA -0.997 61.135 62.100 0.052 0.000 1.015 272 T CB 1.346 70.210 68.868 -0.007 0.000 1.167 272 T HN 0.401 nan 8.240 nan 0.000 0.526 279 E N 1.136 121.315 120.200 -0.035 0.000 2.516 279 E HA 0.199 4.549 4.350 0.000 0.000 0.199 279 E C 1.510 178.086 176.600 -0.040 0.000 1.069 279 E CA 1.247 57.630 56.400 -0.029 0.000 0.876 279 E CB -0.891 28.799 29.700 -0.016 0.000 0.843 279 E HN 0.362 nan 8.360 nan 0.000 0.530 280 V N 1.031 120.889 119.914 -0.093 0.000 2.295 280 V HA -0.203 3.917 4.120 0.000 0.000 0.246 280 V C 3.019 179.033 176.094 -0.133 0.000 1.049 280 V CA 2.489 64.668 62.300 -0.202 0.000 1.024 280 V CB -0.994 30.685 31.823 -0.240 0.000 0.648 280 V HN 0.771 nan 8.190 nan 0.000 0.447 281 E N 0.338 120.489 120.200 -0.082 0.000 2.058 281 E HA -0.295 4.055 4.350 0.000 0.000 0.194 281 E C 2.203 178.782 176.600 -0.035 0.000 0.997 281 E CA 2.243 58.609 56.400 -0.057 0.000 0.801 281 E CB -1.070 28.606 29.700 -0.041 0.000 0.746 281 E HN 0.812 nan 8.360 nan 0.000 0.450 282 E N -0.649 119.542 120.200 -0.016 0.000 2.106 282 E HA 0.015 4.365 4.350 0.000 0.000 0.192 282 E C 1.865 178.456 176.600 -0.015 0.000 0.984 282 E CA 1.100 57.493 56.400 -0.011 0.000 0.806 282 E CB -0.797 28.900 29.700 -0.005 0.000 0.750 282 E HN 0.659 nan 8.360 nan 0.000 0.458 283 F N 0.570 120.430 119.950 -0.150 0.000 2.146 283 F HA 0.013 4.540 4.527 0.000 0.000 0.298 283 F C 2.212 177.903 175.800 -0.181 0.000 1.096 283 F CA 1.517 59.408 58.000 -0.182 0.000 1.275 283 F CB 0.023 38.899 39.000 -0.207 0.000 1.008 283 F HN 0.141 nan 8.300 nan 0.000 0.480 284 L N -0.436 120.774 121.223 -0.023 0.000 2.217 284 L HA -0.179 4.161 4.340 0.000 0.000 0.211 284 L C 2.597 179.406 176.870 -0.101 0.000 1.107 284 L CA 1.215 56.008 54.840 -0.078 0.000 0.783 284 L CB -0.856 41.154 42.059 -0.081 0.000 0.919 284 L HN -0.034 nan 8.230 nan 0.000 0.442 285 K N 0.385 120.732 120.400 -0.088 0.000 2.057 285 K HA -0.160 4.160 4.320 0.000 0.000 0.206 285 K C 1.827 178.367 176.600 -0.100 0.000 1.050 285 K CA 1.540 57.786 56.287 -0.067 0.000 0.935 285 K CB -0.242 32.236 32.500 -0.036 0.000 0.715 285 K HN 0.503 nan 8.250 nan 0.000 0.439 286 E N -0.360 119.736 120.200 -0.173 0.000 2.077 286 E HA -0.125 4.225 4.350 0.000 0.000 0.193 286 E C 2.214 178.674 176.600 -0.232 0.000 0.989 286 E CA 1.189 57.459 56.400 -0.216 0.000 0.800 286 E CB -0.317 29.165 29.700 -0.363 0.000 0.746 286 E HN 0.559 nan 8.360 nan 0.000 0.452 287 A N 1.458 124.102 122.820 -0.293 0.000 1.902 287 A HA -0.097 4.223 4.320 0.000 0.000 0.217 287 A C 2.374 179.835 177.584 -0.205 0.000 1.181 287 A CA 1.650 53.536 52.037 -0.252 0.000 0.623 287 A CB -0.529 18.347 19.000 -0.207 0.000 0.818 287 A HN 0.291 nan 8.150 nan 0.000 0.443 288 A N -0.701 122.035 122.820 -0.141 0.000 1.930 288 A HA 0.059 4.379 4.320 0.000 0.000 0.217 288 A C 2.209 179.740 177.584 -0.089 0.000 1.175 288 A CA 1.602 53.579 52.037 -0.099 0.000 0.627 288 A CB -0.818 18.157 19.000 -0.041 0.000 0.815 288 A HN 0.347 nan 8.150 nan 0.000 0.443 289 V N 0.073 119.948 119.914 -0.065 0.000 2.343 289 V HA -0.278 3.842 4.120 0.000 0.000 0.247 289 V C 2.621 178.620 176.094 -0.158 0.000 1.051 289 V CA 1.968 64.250 62.300 -0.030 0.000 1.036 289 V CB -0.595 31.243 31.823 0.026 0.000 0.654 289 V HN 0.529 nan 8.190 nan 0.000 0.451 290 M N -0.691 118.790 119.600 -0.199 0.000 2.279 290 M HA -0.164 4.316 4.480 0.000 0.000 0.264 290 M C 2.105 178.173 176.300 -0.386 0.000 1.062 290 M CA 1.568 56.713 55.300 -0.258 0.000 1.099 290 M CB -0.729 31.742 32.600 -0.215 0.000 1.394 290 M HN 0.349 nan 8.290 nan 0.000 0.426 291 K N 0.118 120.248 120.400 -0.449 0.000 2.217 291 K HA -0.115 4.205 4.320 0.000 0.000 0.202 291 K C 1.581 178.058 176.600 -0.204 0.000 1.051 291 K CA 0.939 56.859 56.287 -0.611 0.000 0.952 291 K CB 0.062 32.226 32.500 -0.559 0.000 0.736 291 K HN 0.457 nan 8.250 nan 0.000 0.453 292 E N 0.240 120.371 120.200 -0.114 0.000 2.385 292 E HA 0.017 4.367 4.350 0.000 0.000 0.194 292 E C -0.006 176.590 176.600 -0.007 0.000 1.013 292 E CA 0.075 56.474 56.400 -0.002 0.000 0.866 292 E CB 0.390 30.121 29.700 0.052 0.000 0.832 292 E HN 0.096 nan 8.360 nan 0.000 0.500 293 I N 2.254 122.764 120.570 -0.100 0.000 2.379 293 I HA 0.120 4.290 4.170 0.000 0.000 0.290 293 I C 0.093 176.200 176.117 -0.018 0.000 1.063 293 I CA 0.230 61.496 61.300 -0.055 0.000 1.351 293 I CB 0.507 38.397 38.000 -0.184 0.000 1.410 293 I HN -0.114 nan 8.210 nan 0.000 0.505 294 K N 6.960 127.374 120.400 0.022 0.000 2.664 294 K HA 0.318 4.638 4.320 0.000 0.000 0.234 294 K C -1.327 175.074 176.600 -0.332 0.000 0.980 294 K CA -0.447 55.793 56.287 -0.079 0.000 0.996 294 K CB 1.069 33.585 32.500 0.027 0.000 1.190 294 K HN 0.664 nan 8.250 nan 0.000 0.479 295 H N 4.253 123.035 119.070 -0.480 0.000 3.038 295 H HA 0.211 4.767 4.556 0.000 0.000 0.362 295 H C -2.245 172.890 175.328 -0.321 0.000 1.167 295 H CA -1.528 54.175 56.048 -0.574 0.000 1.197 295 H CB 2.492 31.695 29.762 -0.932 0.000 1.840 295 H HN 0.319 nan 8.280 nan 0.000 0.540 296 P HA -0.089 nan 4.420 nan 0.000 0.219 296 P C 0.036 177.235 177.300 -0.169 0.000 1.146 296 P CA 1.187 64.090 63.100 -0.328 0.000 0.808 296 P CB 0.396 31.875 31.700 -0.368 0.000 0.779 297 N N -1.039 117.665 118.700 0.006 0.000 2.273 297 N HA 0.242 4.982 4.740 0.000 0.000 0.231 297 N C -0.218 175.273 175.510 -0.033 0.000 1.134 297 N CA -0.116 52.945 53.050 0.018 0.000 0.856 297 N CB 0.202 38.710 38.487 0.034 0.000 1.068 297 N HN 0.096 nan 8.380 nan 0.000 0.510 298 L N 0.772 121.964 121.223 -0.052 0.000 2.385 298 L HA 0.460 4.800 4.340 0.000 0.000 0.273 298 L C -0.286 176.499 176.870 -0.141 0.000 0.990 298 L CA -1.176 53.591 54.840 -0.122 0.000 0.821 298 L CB 2.363 44.337 42.059 -0.141 0.000 1.279 298 L HN -0.155 nan 8.230 nan 0.000 0.412 299 V N 2.487 122.295 119.914 -0.177 0.000 2.539 299 V HA -0.098 4.022 4.120 0.000 0.000 0.300 299 V C 0.351 176.347 176.094 -0.164 0.000 1.019 299 V CA 0.204 62.389 62.300 -0.191 0.000 1.160 299 V CB 0.675 32.331 31.823 -0.278 0.000 0.901 299 V HN 0.723 nan 8.190 nan 0.000 0.481 300 Q N 4.065 123.801 119.800 -0.107 0.000 2.288 300 Q HA 0.426 4.766 4.340 0.000 0.000 0.254 300 Q C -0.742 175.240 176.000 -0.030 0.000 0.932 300 Q CA -0.346 55.423 55.803 -0.056 0.000 0.902 300 Q CB 1.398 30.131 28.738 -0.008 0.000 1.203 300 Q HN 0.666 nan 8.270 nan 0.000 0.415 301 L N 4.524 125.722 121.223 -0.043 0.000 2.397 301 L HA 0.214 4.554 4.340 0.000 0.000 0.271 301 L C -0.405 176.588 176.870 0.204 0.000 1.148 301 L CA 0.614 55.433 54.840 -0.035 0.000 0.825 301 L CB 0.507 42.381 42.059 -0.309 0.000 1.117 301 L HN 0.984 nan 8.230 nan 0.000 0.456 302 L N 3.389 124.752 121.223 0.232 0.000 2.526 302 L HA 0.545 4.885 4.340 0.000 0.000 0.210 302 L C 0.827 177.928 176.870 0.385 0.000 1.048 302 L CA 0.350 55.398 54.840 0.347 0.000 0.852 302 L CB 0.179 42.398 42.059 0.267 0.000 1.128 302 L HN 0.787 nan 8.230 nan 0.000 0.482 303 G N -0.273 108.668 108.800 0.235 0.000 2.576 303 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 303 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 303 G C -1.857 173.131 174.900 0.147 0.000 1.442 303 G CA -0.089 45.142 45.100 0.218 0.000 0.792 303 G HN -0.122 nan 8.290 nan 0.000 0.491 304 V N -3.717 116.298 119.914 0.168 0.000 3.078 304 V HA 0.811 4.931 4.120 0.000 0.000 0.311 304 V C -0.655 175.534 176.094 0.158 0.000 1.138 304 V CA -1.155 61.241 62.300 0.161 0.000 1.007 304 V CB 1.538 33.438 31.823 0.129 0.000 1.045 304 V HN 1.121 nan 8.190 nan 0.000 0.432 305 C N 2.113 121.536 119.300 0.205 0.000 2.534 305 C HA 0.652 5.112 4.460 0.000 0.000 0.309 305 C C 1.164 176.316 174.990 0.269 0.000 1.072 305 C CA 0.337 59.435 59.018 0.133 0.000 1.441 305 C CB -0.013 27.696 27.740 -0.051 0.000 1.906 305 C HN 1.109 nan 8.230 nan 0.000 0.429 306 T N -2.492 112.221 114.554 0.266 0.000 3.132 306 T HA 0.193 4.543 4.350 0.000 0.000 0.274 306 T C 1.540 176.454 174.700 0.356 0.000 1.011 306 T CA 0.521 62.867 62.100 0.409 0.000 0.899 306 T CB 0.088 69.101 68.868 0.241 0.000 1.089 306 T HN 0.611 nan 8.240 nan 0.000 0.543 307 R N 1.097 121.708 120.500 0.185 0.000 2.057 307 R HA 0.655 4.995 4.340 0.000 0.000 0.224 307 R C 1.158 177.487 176.300 0.049 0.000 1.136 307 R CA 1.404 57.567 56.100 0.105 0.000 0.968 307 R CB -1.189 29.131 30.300 0.033 0.000 0.863 307 R HN 0.845 nan 8.270 nan 0.000 0.433 308 E N 0.555 120.667 120.200 -0.147 0.000 2.356 308 E HA 0.603 4.953 4.350 0.000 0.000 0.275 308 E C -3.063 173.074 176.600 -0.771 0.000 0.904 308 E CA -2.040 54.161 56.400 -0.333 0.000 0.757 308 E CB 1.714 31.294 29.700 -0.201 0.000 1.232 308 E HN 0.300 nan 8.360 nan 0.000 0.442 309 P HA 0.317 nan 4.420 nan 0.000 0.268 309 P C -2.302 174.720 177.300 -0.463 0.000 1.205 309 P CA -0.662 61.895 63.100 -0.905 0.000 0.771 309 P CB -0.059 31.348 31.700 -0.488 0.000 0.858 310 P HA 0.258 nan 4.420 nan 0.000 0.279 310 P C -0.897 176.222 177.300 -0.302 0.000 1.239 310 P CA -0.159 62.776 63.100 -0.275 0.000 0.789 310 P CB 0.318 32.012 31.700 -0.009 0.000 0.933 311 F N 1.368 121.300 119.950 -0.031 0.000 2.396 311 F HA 0.355 4.883 4.527 0.000 0.000 0.343 311 F C 0.467 176.472 175.800 0.343 0.000 1.104 311 F CA 0.035 58.061 58.000 0.043 0.000 1.161 311 F CB 0.607 39.513 39.000 -0.158 0.000 1.146 311 F HN 0.251 nan 8.300 nan 0.000 0.522 312 Y N 3.091 123.581 120.300 0.316 0.000 2.393 312 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 312 Y C -0.269 175.800 175.900 0.282 0.000 0.988 312 Y CA -1.150 57.109 58.100 0.266 0.000 1.078 312 Y CB 1.951 40.473 38.460 0.103 0.000 1.203 312 Y HN 0.299 nan 8.280 nan 0.000 0.453 313 I N 5.364 126.107 120.570 0.289 0.000 2.411 313 I HA 0.336 4.506 4.170 0.000 0.000 0.284 313 I C -1.014 175.177 176.117 0.123 0.000 1.012 313 I CA -0.445 60.909 61.300 0.090 0.000 1.119 313 I CB 1.406 39.286 38.000 -0.200 0.000 1.261 313 I HN 0.414 nan 8.210 nan 0.000 0.448 314 I N 6.142 126.777 120.570 0.108 0.000 2.339 314 I HA 0.411 4.581 4.170 0.000 0.000 0.290 314 I C 0.442 176.610 176.117 0.085 0.000 0.994 314 I CA -0.125 61.223 61.300 0.080 0.000 1.191 314 I CB 1.722 39.719 38.000 -0.004 0.000 1.343 314 I HN 0.567 nan 8.210 nan 0.000 0.458 315 T N 1.219 115.830 114.554 0.095 0.000 2.888 315 T HA 0.481 4.831 4.350 0.000 0.000 0.288 315 T C -0.405 174.346 174.700 0.084 0.000 1.063 315 T CA -1.040 61.093 62.100 0.056 0.000 1.010 315 T CB 1.497 70.338 68.868 -0.044 0.000 1.214 315 T HN 0.630 nan 8.240 nan 0.000 0.533 316 E N 0.487 120.721 120.200 0.058 0.000 2.415 316 E HA 0.247 4.597 4.350 0.000 0.000 0.262 316 E C -1.204 175.455 176.600 0.097 0.000 1.038 316 E CA -0.752 55.702 56.400 0.090 0.000 0.921 316 E CB 0.332 30.058 29.700 0.043 0.000 0.950 316 E HN 0.519 nan 8.360 nan 0.000 0.438 317 F N 3.092 123.043 119.950 0.002 0.000 2.404 317 F HA 0.250 4.777 4.527 0.000 0.000 0.345 317 F C -0.365 175.421 175.800 -0.022 0.000 1.110 317 F CA -1.067 56.926 58.000 -0.012 0.000 1.130 317 F CB 1.096 40.106 39.000 0.016 0.000 1.129 317 F HN 0.377 nan 8.300 nan 0.000 0.500 318 M N 6.234 125.485 119.600 -0.581 0.000 2.069 318 M HA 0.141 4.621 4.480 0.000 0.000 0.349 318 M C 1.309 177.317 176.300 -0.487 0.000 1.194 318 M CA -0.277 54.791 55.300 -0.387 0.000 1.081 318 M CB 0.436 32.846 32.600 -0.318 0.000 1.500 318 M HN 0.773 nan 8.290 nan 0.000 0.438 319 T N -0.320 114.160 114.554 -0.125 0.000 2.759 319 T HA -0.179 4.171 4.350 0.000 0.000 0.269 319 T C 1.197 175.800 174.700 -0.162 0.000 1.042 319 T CA 1.555 63.638 62.100 -0.029 0.000 1.140 319 T CB -0.412 68.432 68.868 -0.040 0.000 0.864 319 T HN 0.597 nan 8.240 nan 0.000 0.455 320 Y N 2.241 122.510 120.300 -0.052 0.000 2.461 320 Y HA 0.444 4.994 4.550 0.000 0.000 0.277 320 Y C 1.925 177.827 175.900 0.005 0.000 1.182 320 Y CA -0.130 57.979 58.100 0.015 0.000 1.276 320 Y CB -0.312 38.139 38.460 -0.015 0.000 1.087 320 Y HN 0.645 nan 8.280 nan 0.000 0.519 321 G N 1.319 110.116 108.800 -0.006 0.000 2.562 321 G HA2 -0.362 3.598 3.960 0.000 0.000 0.250 321 G HA3 -0.362 3.598 3.960 0.000 0.000 0.250 321 G C -0.292 174.607 174.900 -0.002 0.000 1.269 321 G CA -0.215 44.873 45.100 -0.020 0.000 0.919 321 G HN 0.575 nan 8.290 nan 0.000 0.574 322 N N -0.304 118.438 118.700 0.071 0.000 2.445 322 N HA 0.493 5.233 4.740 0.000 0.000 0.264 322 N C 1.219 176.792 175.510 0.105 0.000 1.227 322 N CA 0.001 53.096 53.050 0.075 0.000 0.963 322 N CB 0.998 39.578 38.487 0.154 0.000 1.188 322 N HN 0.944 nan 8.380 nan 0.000 0.491 323 L N 0.459 121.723 121.223 0.068 0.000 2.141 323 L HA 0.078 4.418 4.340 0.000 0.000 0.209 323 L C 1.706 178.674 176.870 0.164 0.000 1.094 323 L CA 1.210 56.110 54.840 0.100 0.000 0.763 323 L CB -0.965 41.107 42.059 0.022 0.000 0.908 323 L HN 0.780 nan 8.230 nan 0.000 0.437 324 L N -0.465 120.840 121.223 0.136 0.000 1.994 324 L HA -0.208 4.132 4.340 0.000 0.000 0.208 324 L C 2.061 179.021 176.870 0.150 0.000 1.071 324 L CA 2.002 56.927 54.840 0.143 0.000 0.745 324 L CB -0.912 41.225 42.059 0.131 0.000 0.892 324 L HN 0.284 nan 8.230 nan 0.000 0.431 325 D N -1.721 118.769 120.400 0.150 0.000 2.144 325 D HA -0.242 4.398 4.640 0.000 0.000 0.199 325 D C 1.997 178.400 176.300 0.171 0.000 0.984 325 D CA 1.471 55.557 54.000 0.143 0.000 0.834 325 D CB -0.301 40.581 40.800 0.137 0.000 0.955 325 D HN 0.472 nan 8.370 nan 0.000 0.465 326 Y N 1.331 121.687 120.300 0.094 0.000 2.145 326 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 326 Y C 2.228 178.191 175.900 0.106 0.000 1.145 326 Y CA 1.351 59.513 58.100 0.103 0.000 1.148 326 Y CB -0.399 38.113 38.460 0.088 0.000 0.981 326 Y HN -0.100 nan 8.280 nan 0.000 0.507 327 L N -0.299 121.025 121.223 0.169 0.000 2.131 327 L HA -0.212 4.128 4.340 0.000 0.000 0.210 327 L C 2.517 179.455 176.870 0.114 0.000 1.092 327 L CA 1.381 56.303 54.840 0.138 0.000 0.759 327 L CB -0.419 41.730 42.059 0.151 0.000 0.903 327 L HN 0.149 nan 8.230 nan 0.000 0.435 328 R N -0.190 120.361 120.500 0.085 0.000 2.148 328 R HA -0.119 4.221 4.340 0.000 0.000 0.227 328 R C 1.707 178.010 176.300 0.005 0.000 1.103 328 R CA 1.098 57.234 56.100 0.061 0.000 0.983 328 R CB -0.009 30.335 30.300 0.073 0.000 0.874 328 R HN 0.442 nan 8.270 nan 0.000 0.451 329 E N -0.332 119.851 120.200 -0.029 0.000 2.460 329 E HA 0.010 4.360 4.350 0.000 0.000 0.200 329 E C 0.534 177.063 176.600 -0.118 0.000 1.011 329 E CA -0.130 56.239 56.400 -0.052 0.000 0.912 329 E CB 0.430 30.120 29.700 -0.015 0.000 0.953 329 E HN 0.332 nan 8.360 nan 0.000 0.494 330 C N 0.912 120.087 119.300 -0.208 0.000 2.656 330 C HA 0.247 4.707 4.460 0.000 0.000 0.391 330 C C 0.692 175.592 174.990 -0.149 0.000 1.300 330 C CA -1.276 57.579 59.018 -0.272 0.000 2.302 330 C CB 0.106 27.593 27.740 -0.422 0.000 2.655 330 C HN 0.205 nan 8.230 nan 0.000 0.656 331 N N 1.442 120.078 118.700 -0.106 0.000 2.411 331 N HA 0.147 4.887 4.740 0.000 0.000 0.259 331 N C 0.909 176.375 175.510 -0.072 0.000 1.103 331 N CA -0.078 52.927 53.050 -0.074 0.000 0.954 331 N CB 0.478 38.948 38.487 -0.028 0.000 1.085 331 N HN 0.699 nan 8.380 nan 0.000 0.485 332 R N 2.421 122.836 120.500 -0.142 0.000 2.307 332 R HA -0.055 4.285 4.340 0.000 0.000 0.199 332 R C 1.034 177.295 176.300 -0.065 0.000 1.000 332 R CA 0.682 56.674 56.100 -0.181 0.000 1.023 332 R CB 0.307 30.324 30.300 -0.472 0.000 0.908 332 R HN 0.588 nan 8.270 nan 0.000 0.473 333 Q N 0.467 120.241 119.800 -0.043 0.000 2.096 333 Q HA -0.090 4.250 4.340 0.000 0.000 0.197 333 Q C 1.841 177.854 176.000 0.021 0.000 0.964 333 Q CA 1.140 56.937 55.803 -0.010 0.000 0.838 333 Q CB 0.085 28.815 28.738 -0.012 0.000 0.906 333 Q HN 0.308 nan 8.270 nan 0.000 0.444 334 E N -0.025 120.196 120.200 0.035 0.000 2.028 334 E HA -0.083 4.267 4.350 0.000 0.000 0.191 334 E C -0.210 176.427 176.600 0.062 0.000 0.988 334 E CA 0.862 57.313 56.400 0.085 0.000 0.799 334 E CB 0.336 30.110 29.700 0.124 0.000 0.755 334 E HN 0.065 nan 8.360 nan 0.000 0.447 335 V N 3.433 123.379 119.914 0.053 0.000 2.223 335 V HA 0.051 4.171 4.120 0.000 0.000 0.249 335 V C 0.372 176.531 176.094 0.107 0.000 1.233 335 V CA -0.053 62.257 62.300 0.017 0.000 1.131 335 V CB -0.098 31.801 31.823 0.127 0.000 1.298 335 V HN 0.252 nan 8.190 nan 0.000 0.498 336 S N 3.533 119.257 115.700 0.041 0.000 2.666 336 S HA 0.659 5.129 4.470 0.000 0.000 0.279 336 S C 1.628 176.276 174.600 0.080 0.000 1.149 336 S CA 0.004 58.250 58.200 0.077 0.000 1.020 336 S CB 1.530 64.755 63.200 0.042 0.000 1.127 336 S HN 0.626 nan 8.310 nan 0.000 0.537 337 A N 0.155 123.022 122.820 0.078 0.000 1.908 337 A HA -0.053 4.267 4.320 0.000 0.000 0.218 337 A C 2.255 179.889 177.584 0.083 0.000 1.181 337 A CA 1.858 53.935 52.037 0.067 0.000 0.627 337 A CB -1.400 17.634 19.000 0.057 0.000 0.818 337 A HN 0.988 nan 8.150 nan 0.000 0.445 338 V N -0.281 119.690 119.914 0.095 0.000 2.515 338 V HA -0.159 3.961 4.120 0.000 0.000 0.250 338 V C 2.387 178.612 176.094 0.218 0.000 1.058 338 V CA 2.136 64.539 62.300 0.171 0.000 1.064 338 V CB -0.257 31.642 31.823 0.126 0.000 0.675 338 V HN 0.342 nan 8.190 nan 0.000 0.461 339 V N 0.179 120.150 119.914 0.096 0.000 2.427 339 V HA -0.217 3.903 4.120 0.000 0.000 0.248 339 V C 2.366 178.480 176.094 0.034 0.000 1.051 339 V CA 2.099 64.421 62.300 0.037 0.000 1.048 339 V CB -0.569 31.125 31.823 -0.214 0.000 0.666 339 V HN 0.493 nan 8.190 nan 0.000 0.456 340 L N -0.707 120.512 121.223 -0.006 0.000 2.046 340 L HA -0.177 4.163 4.340 0.000 0.000 0.208 340 L C 2.428 179.287 176.870 -0.018 0.000 1.077 340 L CA 1.506 56.304 54.840 -0.070 0.000 0.747 340 L CB -0.617 41.364 42.059 -0.129 0.000 0.896 340 L HN 0.299 nan 8.230 nan 0.000 0.432 341 L N -1.496 119.791 121.223 0.108 0.000 2.093 341 L HA -0.247 4.093 4.340 0.000 0.000 0.208 341 L C 2.674 179.600 176.870 0.094 0.000 1.085 341 L CA 1.125 56.095 54.840 0.215 0.000 0.755 341 L CB -0.589 41.681 42.059 0.352 0.000 0.904 341 L HN 0.211 nan 8.230 nan 0.000 0.435 342 Y N 0.597 120.814 120.300 -0.138 0.000 2.200 342 Y HA -0.234 4.316 4.550 0.000 0.000 0.290 342 Y C 2.500 178.210 175.900 -0.317 0.000 1.137 342 Y CA 1.424 59.227 58.100 -0.494 0.000 1.163 342 Y CB -0.232 37.978 38.460 -0.417 0.000 0.988 342 Y HN 0.055 nan 8.280 nan 0.000 0.518 343 M N -0.421 118.998 119.600 -0.302 0.000 2.117 343 M HA -0.184 4.297 4.480 0.000 0.000 0.262 343 M C 2.465 178.575 176.300 -0.317 0.000 1.065 343 M CA 1.799 56.891 55.300 -0.346 0.000 1.114 343 M CB -0.599 31.875 32.600 -0.211 0.000 1.361 343 M HN 0.366 nan 8.290 nan 0.000 0.408 344 A N -0.030 122.599 122.820 -0.317 0.000 1.933 344 A HA -0.130 4.190 4.320 0.000 0.000 0.218 344 A C 2.192 179.596 177.584 -0.300 0.000 1.175 344 A CA 2.121 53.900 52.037 -0.430 0.000 0.628 344 A CB -1.102 17.353 19.000 -0.908 0.000 0.814 344 A HN 0.476 nan 8.150 nan 0.000 0.444 345 T N -0.022 114.393 114.554 -0.231 0.000 2.777 345 T HA -0.167 4.183 4.350 0.000 0.000 0.266 345 T C 2.053 176.730 174.700 -0.038 0.000 1.040 345 T CA 1.654 63.717 62.100 -0.061 0.000 1.141 345 T CB -0.247 68.567 68.868 -0.091 0.000 0.868 345 T HN 0.613 nan 8.240 nan 0.000 0.444 346 Q N 0.229 119.887 119.800 -0.237 0.000 2.050 346 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 346 Q C 2.373 178.287 176.000 -0.143 0.000 0.980 346 Q CA 1.280 56.946 55.803 -0.228 0.000 0.840 346 Q CB -0.357 28.129 28.738 -0.419 0.000 0.898 346 Q HN 0.517 nan 8.270 nan 0.000 0.424 347 I N 0.627 121.118 120.570 -0.131 0.000 2.252 347 I HA -0.264 3.906 4.170 0.000 0.000 0.245 347 I C 2.548 178.580 176.117 -0.142 0.000 1.102 347 I CA 1.323 62.573 61.300 -0.084 0.000 1.385 347 I CB -0.354 37.667 38.000 0.036 0.000 1.064 347 I HN 0.208 nan 8.210 nan 0.000 0.414 348 S N -0.741 114.900 115.700 -0.098 0.000 2.423 348 S HA -0.164 4.306 4.470 0.000 0.000 0.231 348 S C 2.093 176.554 174.600 -0.232 0.000 1.014 348 S CA 1.282 59.316 58.200 -0.277 0.000 0.965 348 S CB -0.445 62.679 63.200 -0.127 0.000 0.785 348 S HN 0.410 nan 8.310 nan 0.000 0.495 349 S N 1.957 117.559 115.700 -0.162 0.000 2.368 349 S HA 0.067 4.537 4.470 0.000 0.000 0.224 349 S C 2.146 176.480 174.600 -0.443 0.000 1.029 349 S CA 1.091 59.073 58.200 -0.364 0.000 0.988 349 S CB -0.883 62.230 63.200 -0.145 0.000 0.838 349 S HN 0.772 nan 8.310 nan 0.000 0.462 350 A N 1.610 124.160 122.820 -0.449 0.000 1.933 350 A HA -0.001 4.319 4.320 0.000 0.000 0.218 350 A C 2.195 179.483 177.584 -0.492 0.000 1.175 350 A CA 1.571 53.223 52.037 -0.642 0.000 0.628 350 A CB -0.507 18.274 19.000 -0.365 0.000 0.814 350 A HN 0.551 nan 8.150 nan 0.000 0.444 351 M N -0.771 118.484 119.600 -0.576 0.000 2.349 351 M HA -0.019 4.461 4.480 0.000 0.000 0.266 351 M C 1.913 177.873 176.300 -0.566 0.000 1.076 351 M CA 1.265 56.069 55.300 -0.826 0.000 1.126 351 M CB -1.201 30.292 32.600 -1.845 0.000 1.392 351 M HN 0.695 nan 8.290 nan 0.000 0.440 352 E N -0.309 119.675 120.200 -0.360 0.000 2.072 352 E HA -0.237 4.113 4.350 0.000 0.000 0.191 352 E C 2.040 178.585 176.600 -0.091 0.000 0.985 352 E CA 1.049 57.381 56.400 -0.115 0.000 0.801 352 E CB -0.161 29.468 29.700 -0.118 0.000 0.750 352 E HN 0.465 nan 8.360 nan 0.000 0.452 353 Y N 1.269 121.389 120.300 -0.302 0.000 2.128 353 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 353 Y C 1.908 177.720 175.900 -0.146 0.000 1.154 353 Y CA 1.785 59.740 58.100 -0.242 0.000 1.149 353 Y CB -0.233 37.951 38.460 -0.461 0.000 0.976 353 Y HN 0.027 nan 8.280 nan 0.000 0.505 354 L N 0.050 121.163 121.223 -0.184 0.000 2.093 354 L HA -0.178 4.162 4.340 0.000 0.000 0.208 354 L C 2.546 179.390 176.870 -0.044 0.000 1.085 354 L CA 1.722 56.481 54.840 -0.136 0.000 0.755 354 L CB -0.654 41.371 42.059 -0.057 0.000 0.904 354 L HN 0.308 nan 8.230 nan 0.000 0.435 355 E N 0.832 121.018 120.200 -0.024 0.000 2.049 355 E HA -0.275 4.075 4.350 0.000 0.000 0.198 355 E C 2.150 178.751 176.600 0.002 0.000 1.007 355 E CA 1.573 58.004 56.400 0.051 0.000 0.809 355 E CB 0.121 29.897 29.700 0.128 0.000 0.749 355 E HN 0.364 nan 8.360 nan 0.000 0.450 356 K N -0.098 120.274 120.400 -0.047 0.000 2.097 356 K HA -0.056 4.264 4.320 0.000 0.000 0.205 356 K C 1.835 178.387 176.600 -0.080 0.000 1.050 356 K CA 0.826 57.079 56.287 -0.057 0.000 0.938 356 K CB 0.134 32.597 32.500 -0.062 0.000 0.718 356 K HN -0.059 nan 8.250 nan 0.000 0.442 357 K N 0.883 121.202 120.400 -0.136 0.000 2.487 357 K HA 0.038 4.358 4.320 0.000 0.000 0.192 357 K C -0.154 176.463 176.600 0.027 0.000 1.027 357 K CA 0.187 56.433 56.287 -0.068 0.000 1.054 357 K CB 0.065 32.461 32.500 -0.174 0.000 0.824 357 K HN 0.184 nan 8.250 nan 0.000 0.510 358 N N 0.210 118.898 118.700 -0.021 0.000 2.754 358 N HA -0.199 4.541 4.740 0.000 0.000 0.248 358 N C -0.766 174.629 175.510 -0.192 0.000 1.093 358 N CA 0.889 53.888 53.050 -0.085 0.000 0.699 358 N CB -1.672 36.739 38.487 -0.126 0.000 1.016 358 N HN 0.109 nan 8.380 nan 0.000 0.552 359 F N 0.412 120.311 119.950 -0.086 0.000 2.483 359 F HA 0.677 5.204 4.527 0.000 0.000 0.329 359 F C 1.171 176.932 175.800 -0.064 0.000 1.064 359 F CA -0.962 56.985 58.000 -0.089 0.000 0.986 359 F CB 1.246 40.178 39.000 -0.113 0.000 1.218 359 F HN -0.001 nan 8.300 nan 0.000 0.484 360 I N -1.356 119.279 120.570 0.107 0.000 2.892 360 I HA 0.429 4.599 4.170 0.000 0.000 0.306 360 I C -0.066 176.073 176.117 0.037 0.000 1.078 360 I CA -0.633 60.706 61.300 0.064 0.000 1.032 360 I CB 2.191 40.191 38.000 0.000 0.000 1.229 360 I HN 0.620 nan 8.210 nan 0.000 0.435 361 H N 3.260 122.325 119.070 -0.009 0.000 2.355 361 H HA 0.293 4.849 4.556 0.000 0.000 0.312 361 H C 0.716 176.005 175.328 -0.066 0.000 1.051 361 H CA 1.353 57.381 56.048 -0.034 0.000 1.389 361 H CB 0.598 30.355 29.762 -0.008 0.000 1.455 361 H HN 0.803 nan 8.280 nan 0.000 0.575 362 R N -0.459 120.141 120.500 0.167 0.000 3.840 362 R HA -0.160 4.180 4.340 0.000 0.000 0.464 362 R C -0.619 175.763 176.300 0.137 0.000 0.986 362 R CA 1.203 57.322 56.100 0.031 0.000 1.305 362 R CB -1.349 28.729 30.300 -0.369 0.000 1.950 362 R HN 0.321 nan 8.270 nan 0.000 0.526 363 D N 0.252 120.873 120.400 0.368 0.000 3.007 363 D HA 0.141 4.781 4.640 0.000 0.000 0.363 363 D C -1.185 175.272 176.300 0.261 0.000 1.474 363 D CA -0.373 53.793 54.000 0.278 0.000 0.767 363 D CB 0.328 41.219 40.800 0.152 0.000 1.227 363 D HN -0.006 nan 8.370 nan 0.000 0.471 364 L N 1.677 122.993 121.223 0.155 0.000 2.369 364 L HA 0.657 4.997 4.340 0.000 0.000 0.279 364 L C -0.333 176.570 176.870 0.056 0.000 1.108 364 L CA 0.260 55.055 54.840 -0.075 0.000 0.852 364 L CB 0.346 42.400 42.059 -0.009 0.000 1.169 364 L HN 0.235 nan 8.230 nan 0.000 0.452 365 A N 3.810 126.609 122.820 -0.035 0.000 2.586 365 A HA 0.692 5.012 4.320 0.000 0.000 0.291 365 A C 0.473 178.061 177.584 0.007 0.000 1.062 365 A CA -0.118 51.896 52.037 -0.039 0.000 0.666 365 A CB 0.289 18.955 19.000 -0.557 0.000 1.281 365 A HN 0.888 nan 8.150 nan 0.000 0.421 366 A N 0.468 123.350 122.820 0.103 0.000 1.972 366 A HA -0.134 4.186 4.320 0.000 0.000 0.219 366 A C 1.940 179.556 177.584 0.053 0.000 1.169 366 A CA 2.007 54.092 52.037 0.081 0.000 0.635 366 A CB -0.636 18.449 19.000 0.141 0.000 0.810 366 A HN 1.070 nan 8.150 nan 0.000 0.446 367 R N -0.838 119.677 120.500 0.025 0.000 2.193 367 R HA -0.032 4.308 4.340 0.000 0.000 0.229 367 R C 0.239 176.609 176.300 0.117 0.000 1.110 367 R CA 1.550 57.676 56.100 0.044 0.000 0.988 367 R CB -0.407 29.866 30.300 -0.045 0.000 0.871 367 R HN 0.341 nan 8.270 nan 0.000 0.458 368 N N 0.048 118.779 118.700 0.051 0.000 2.238 368 N HA 0.131 4.871 4.740 0.000 0.000 0.222 368 N C -0.977 174.516 175.510 -0.028 0.000 1.133 368 N CA -0.132 52.952 53.050 0.057 0.000 0.854 368 N CB 0.708 39.251 38.487 0.092 0.000 1.041 368 N HN 0.138 nan 8.380 nan 0.000 0.510 369 C N 1.209 120.487 119.300 -0.037 0.000 2.382 369 C HA 0.606 5.066 4.460 0.000 0.000 0.327 369 C C 0.222 175.160 174.990 -0.087 0.000 1.250 369 C CA -0.879 58.090 59.018 -0.082 0.000 1.707 369 C CB 0.507 28.199 27.740 -0.081 0.000 2.272 369 C HN 0.190 nan 8.230 nan 0.000 0.506 370 L N 3.000 124.141 121.223 -0.138 0.000 2.342 370 L HA 0.778 5.118 4.340 0.000 0.000 0.271 370 L C -0.631 176.134 176.870 -0.174 0.000 1.008 370 L CA -0.618 54.128 54.840 -0.158 0.000 0.818 370 L CB 1.567 43.493 42.059 -0.222 0.000 1.296 370 L HN 0.325 nan 8.230 nan 0.000 0.427 371 V N 1.153 120.963 119.914 -0.175 0.000 2.459 371 V HA 0.726 4.846 4.120 0.000 0.000 0.295 371 V C 0.504 176.531 176.094 -0.112 0.000 1.029 371 V CA -0.324 61.834 62.300 -0.236 0.000 0.874 371 V CB 1.328 32.854 31.823 -0.495 0.000 0.985 371 V HN 0.926 nan 8.190 nan 0.000 0.438 372 G N 2.609 111.346 108.800 -0.104 0.000 2.990 372 G HA2 0.499 4.459 3.960 0.000 0.000 0.208 372 G HA3 0.499 4.459 3.960 0.000 0.000 0.208 372 G C -0.470 174.447 174.900 0.029 0.000 1.334 372 G CA -0.508 44.611 45.100 0.031 0.000 1.024 372 G HN 0.533 nan 8.290 nan 0.000 0.574 373 E N 0.780 121.028 120.200 0.080 0.000 2.383 373 E HA 0.051 4.401 4.350 0.000 0.000 0.264 373 E C 0.089 176.629 176.600 -0.100 0.000 1.050 373 E CA -0.098 56.325 56.400 0.039 0.000 0.896 373 E CB 0.748 30.503 29.700 0.092 0.000 0.982 373 E HN 0.491 nan 8.360 nan 0.000 0.424 374 N N 1.914 120.482 118.700 -0.221 0.000 2.714 374 N HA -0.266 4.474 4.740 0.000 0.000 0.253 374 N C -0.969 174.432 175.510 -0.182 0.000 1.024 374 N CA 1.355 54.236 53.050 -0.282 0.000 0.726 374 N CB -1.925 36.509 38.487 -0.088 0.000 0.908 374 N HN 0.766 nan 8.380 nan 0.000 0.542 375 H N -3.710 115.323 119.070 -0.062 0.000 2.820 375 H HA -0.242 4.314 4.556 0.000 0.000 0.295 375 H C 0.358 175.665 175.328 -0.036 0.000 1.187 375 H CA 0.683 56.705 56.048 -0.044 0.000 1.144 375 H CB -1.344 28.504 29.762 0.143 0.000 1.354 375 H HN 0.346 nan 8.280 nan 0.000 0.395 376 L N 1.108 122.314 121.223 -0.027 0.000 2.410 376 L HA 0.358 4.698 4.340 0.000 0.000 0.273 376 L C -0.164 176.601 176.870 -0.176 0.000 1.144 376 L CA -0.079 54.709 54.840 -0.086 0.000 0.863 376 L CB 0.776 42.803 42.059 -0.055 0.000 1.140 376 L HN 0.122 nan 8.230 nan 0.000 0.463 377 V N 5.835 125.613 119.914 -0.226 0.000 2.448 377 V HA 0.527 4.647 4.120 0.000 0.000 0.295 377 V C -0.191 175.790 176.094 -0.189 0.000 1.025 377 V CA -0.835 61.334 62.300 -0.219 0.000 0.859 377 V CB 1.609 33.286 31.823 -0.242 0.000 0.988 377 V HN 0.719 nan 8.190 nan 0.000 0.431 378 K N 3.175 123.473 120.400 -0.170 0.000 2.378 378 K HA 0.680 5.000 4.320 0.000 0.000 0.252 378 K C -1.212 175.293 176.600 -0.160 0.000 0.931 378 K CA -0.844 55.349 56.287 -0.157 0.000 0.794 378 K CB 2.780 35.188 32.500 -0.154 0.000 1.181 378 K HN 0.415 nan 8.250 nan 0.000 0.425 379 V N 2.261 122.085 119.914 -0.151 0.000 2.530 379 V HA 0.178 4.298 4.120 0.000 0.000 0.282 379 V C 0.440 176.461 176.094 -0.121 0.000 1.048 379 V CA -0.669 61.550 62.300 -0.135 0.000 0.997 379 V CB 1.048 32.780 31.823 -0.151 0.000 0.987 379 V HN 0.902 nan 8.190 nan 0.000 0.477 380 A N 3.936 126.696 122.820 -0.101 0.000 2.477 380 A HA 0.447 4.767 4.320 0.000 0.000 0.246 380 A C 0.463 177.993 177.584 -0.091 0.000 1.078 380 A CA 0.015 51.946 52.037 -0.177 0.000 0.770 380 A CB -0.058 18.822 19.000 -0.201 0.000 1.011 380 A HN 1.025 nan 8.150 nan 0.000 0.494 381 D N 1.174 121.407 120.400 -0.279 0.000 2.785 381 D HA 0.077 4.717 4.640 0.000 0.000 0.324 381 D C 0.135 176.313 176.300 -0.203 0.000 1.523 381 D CA -0.226 53.632 54.000 -0.236 0.000 0.789 381 D CB -1.104 39.575 40.800 -0.202 0.000 1.171 381 D HN 0.455 nan 8.370 nan 0.000 0.447 382 F N 1.098 120.925 119.950 -0.205 0.000 2.146 382 F HA 0.111 4.638 4.527 0.000 0.000 0.298 382 F C 2.248 177.921 175.800 -0.210 0.000 1.096 382 F CA 0.935 58.811 58.000 -0.207 0.000 1.275 382 F CB 0.465 39.360 39.000 -0.174 0.000 1.008 382 F HN 0.265 nan 8.300 nan 0.000 0.480 383 G N 0.564 109.341 108.800 -0.038 0.000 3.702 383 G HA2 0.311 4.271 3.960 0.000 0.000 0.288 383 G HA3 0.311 4.271 3.960 0.000 0.000 0.288 383 G C 0.069 174.849 174.900 -0.200 0.000 1.193 383 G CA -0.349 44.683 45.100 -0.114 0.000 0.952 383 G HN 0.022 nan 8.290 nan 0.000 0.544 384 L N 1.149 122.265 121.223 -0.179 0.000 2.456 384 L HA 0.275 4.615 4.340 0.000 0.000 0.272 384 L C 0.172 177.041 176.870 -0.001 0.000 1.189 384 L CA 0.154 54.924 54.840 -0.116 0.000 0.846 384 L CB 1.052 43.048 42.059 -0.106 0.000 1.111 384 L HN 0.003 nan 8.230 nan 0.000 0.475 385 S N 2.246 117.915 115.700 -0.052 0.000 2.473 385 S HA 0.460 4.930 4.470 0.000 0.000 0.307 385 S C -0.374 174.099 174.600 -0.211 0.000 1.094 385 S CA -0.748 57.330 58.200 -0.205 0.000 1.070 385 S CB 1.839 64.568 63.200 -0.784 0.000 1.019 385 S HN 0.507 nan 8.310 nan 0.000 0.480 386 R N 2.608 122.914 120.500 -0.324 0.000 2.390 386 R HA 0.375 4.715 4.340 0.000 0.000 0.291 386 R C -1.013 175.142 176.300 -0.242 0.000 1.070 386 R CA -0.443 55.251 56.100 -0.677 0.000 1.014 386 R CB 0.210 30.060 30.300 -0.751 0.000 1.007 386 R HN 0.609 nan 8.270 nan 0.000 0.466 387 L N 6.527 127.614 121.223 -0.227 0.000 2.312 387 L HA 0.101 4.441 4.340 0.000 0.000 0.287 387 L C 1.193 178.021 176.870 -0.069 0.000 1.091 387 L CA -0.556 54.263 54.840 -0.035 0.000 0.846 387 L CB 0.880 42.930 42.059 -0.016 0.000 1.219 387 L HN 0.741 nan 8.230 nan 0.000 0.439 388 M N 0.621 120.204 119.600 -0.028 0.000 2.099 388 M HA -0.010 4.470 4.480 0.000 0.000 0.262 388 M C 0.957 177.237 176.300 -0.033 0.000 1.067 388 M CA 1.071 56.346 55.300 -0.042 0.000 1.124 388 M CB -0.992 31.592 32.600 -0.026 0.000 1.353 388 M HN 0.648 nan 8.290 nan 0.000 0.410 389 T N -2.414 112.128 114.554 -0.020 0.000 2.909 389 T HA 0.665 5.015 4.350 0.000 0.000 0.299 389 T C 0.319 175.015 174.700 -0.007 0.000 1.073 389 T CA -0.205 61.885 62.100 -0.018 0.000 0.999 389 T CB 2.410 71.265 68.868 -0.021 0.000 1.098 389 T HN 0.627 nan 8.240 nan 0.000 0.477 390 G N 2.031 110.827 108.800 -0.007 0.000 2.645 390 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 390 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 390 G C -0.163 174.745 174.900 0.014 0.000 1.322 390 G CA 0.446 45.547 45.100 0.001 0.000 0.898 390 G HN 0.782 nan 8.290 nan 0.000 0.573 391 D N -0.433 119.981 120.400 0.023 0.000 2.454 391 D HA 0.207 4.847 4.640 0.000 0.000 0.214 391 D C 1.094 177.437 176.300 0.071 0.000 1.088 391 D CA 1.221 55.244 54.000 0.038 0.000 0.855 391 D CB 0.412 41.227 40.800 0.026 0.000 1.025 391 D HN 0.422 nan 8.370 nan 0.000 0.502 392 T N 0.694 115.290 114.554 0.070 0.000 2.867 392 T HA 0.428 4.778 4.350 0.000 0.000 0.282 392 T C -0.750 174.049 174.700 0.166 0.000 1.000 392 T CA -0.442 61.719 62.100 0.102 0.000 1.042 392 T CB 1.476 70.369 68.868 0.042 0.000 0.973 392 T HN -0.129 nan 8.240 nan 0.000 0.465 393 F N 2.059 122.054 119.950 0.074 0.000 2.493 393 F HA 0.441 4.968 4.527 0.000 0.000 0.329 393 F C -0.101 175.787 175.800 0.147 0.000 1.126 393 F CA -0.546 57.504 58.000 0.084 0.000 0.937 393 F CB 1.484 40.528 39.000 0.073 0.000 1.146 393 F HN 0.416 nan 8.300 nan 0.000 0.442 394 T N 5.921 120.374 114.554 -0.169 0.000 2.744 394 T HA 0.620 4.970 4.350 0.000 0.000 0.291 394 T C 0.121 174.832 174.700 0.018 0.000 0.957 394 T CA -0.396 61.713 62.100 0.015 0.000 1.002 394 T CB 1.092 69.933 68.868 -0.045 0.000 0.919 394 T HN 0.755 nan 8.240 nan 0.000 0.468 395 A N 3.790 126.792 122.820 0.303 0.000 2.366 395 A HA 0.367 4.687 4.320 0.000 0.000 0.249 395 A C 0.717 178.387 177.584 0.143 0.000 1.084 395 A CA -0.655 51.544 52.037 0.270 0.000 0.794 395 A CB -0.061 19.163 19.000 0.373 0.000 1.034 395 A HN 1.004 nan 8.150 nan 0.000 0.491 396 H N 0.218 119.380 119.070 0.154 0.000 2.836 396 H HA 0.366 4.922 4.556 0.000 0.000 0.368 396 H C 0.384 175.755 175.328 0.072 0.000 1.164 396 H CA -0.009 56.087 56.048 0.079 0.000 1.425 396 H CB 0.323 30.118 29.762 0.054 0.000 1.414 396 H HN 0.726 nan 8.280 nan 0.000 0.614 397 A N 1.185 124.114 122.820 0.181 0.000 2.524 397 A HA 0.356 4.676 4.320 0.000 0.000 0.250 397 A C 1.568 179.206 177.584 0.091 0.000 1.078 397 A CA 0.478 52.573 52.037 0.097 0.000 0.761 397 A CB -1.031 18.018 19.000 0.081 0.000 1.012 397 A HN 1.498 nan 8.150 nan 0.000 0.500 398 G N 1.033 109.824 108.800 -0.016 0.000 2.160 398 G HA2 0.150 4.110 3.960 0.000 0.000 0.251 398 G HA3 0.150 4.110 3.960 0.000 0.000 0.251 398 G C 0.506 175.308 174.900 -0.164 0.000 1.008 398 G CA 0.416 45.480 45.100 -0.061 0.000 0.724 398 G HN 2.176 nan 8.290 nan 0.000 0.514 399 A N -0.120 122.472 122.820 -0.381 0.000 2.425 399 A HA 0.605 4.925 4.320 0.000 0.000 0.249 399 A C 0.622 177.692 177.584 -0.857 0.000 1.084 399 A CA 0.170 51.826 52.037 -0.635 0.000 0.781 399 A CB 0.516 18.988 19.000 -0.880 0.000 1.019 399 A HN 0.223 nan 8.150 nan 0.000 0.490 400 K N 1.670 121.697 120.400 -0.623 0.000 2.159 400 K HA 0.551 4.871 4.320 0.000 0.000 0.266 400 K C -1.261 175.041 176.600 -0.496 0.000 0.975 400 K CA 0.153 56.098 56.287 -0.570 0.000 0.865 400 K CB 1.183 33.551 32.500 -0.220 0.000 1.087 400 K HN 0.597 nan 8.250 nan 0.000 0.446 401 F N 2.390 122.379 119.950 0.065 0.000 2.522 401 F HA 0.333 4.860 4.527 0.000 0.000 0.324 401 F C -1.570 174.303 175.800 0.122 0.000 1.077 401 F CA -2.437 55.632 58.000 0.115 0.000 0.944 401 F CB 1.287 40.401 39.000 0.190 0.000 1.175 401 F HN 0.287 nan 8.300 nan 0.000 0.468 402 P HA 0.177 nan 4.420 nan 0.000 0.267 402 P C 0.811 178.370 177.300 0.431 0.000 1.328 402 P CA 0.281 63.576 63.100 0.326 0.000 0.990 402 P CB 0.244 32.077 31.700 0.222 0.000 1.168 403 I N 2.235 122.995 120.570 0.316 0.000 2.145 403 I HA -0.317 3.853 4.170 0.000 0.000 0.244 403 I C 2.087 178.321 176.117 0.194 0.000 1.075 403 I CA 1.759 63.188 61.300 0.216 0.000 1.332 403 I CB -0.488 37.576 38.000 0.107 0.000 1.033 403 I HN 0.272 nan 8.210 nan 0.000 0.410 404 K N -0.506 120.033 120.400 0.232 0.000 2.439 404 K HA -0.111 4.209 4.320 0.000 0.000 0.197 404 K C 1.484 178.112 176.600 0.046 0.000 1.041 404 K CA 0.848 57.147 56.287 0.020 0.000 0.970 404 K CB 0.006 32.418 32.500 -0.147 0.000 0.773 404 K HN 0.482 nan 8.250 nan 0.000 0.479 405 W N 1.045 122.499 121.300 0.256 0.000 3.103 405 W HA 0.118 4.778 4.660 0.000 0.000 0.325 405 W C -0.078 176.637 176.519 0.327 0.000 1.170 405 W CA -0.160 57.381 57.345 0.326 0.000 1.712 405 W CB 0.546 30.168 29.460 0.268 0.000 1.068 405 W HN -0.197 nan 8.180 nan 0.000 0.592 406 T N 1.572 116.338 114.554 0.354 0.000 2.771 406 T HA 0.495 4.846 4.350 0.000 0.000 0.291 406 T C 0.432 174.905 174.700 -0.378 0.000 0.954 406 T CA -0.311 61.832 62.100 0.071 0.000 1.045 406 T CB 1.951 70.866 68.868 0.078 0.000 0.917 406 T HN -0.022 nan 8.240 nan 0.000 0.484 407 A N 5.292 127.715 122.820 -0.661 0.000 2.466 407 A HA 0.350 4.670 4.320 0.000 0.000 0.238 407 A C -1.117 175.906 177.584 -0.934 0.000 1.074 407 A CA -1.118 50.161 52.037 -1.263 0.000 0.774 407 A CB -0.174 18.384 19.000 -0.737 0.000 1.015 407 A HN 0.524 nan 8.150 nan 0.000 0.498 408 P HA -0.226 nan 4.420 nan 0.000 0.215 408 P C 1.374 178.400 177.300 -0.457 0.000 1.157 408 P CA 1.760 64.456 63.100 -0.674 0.000 0.874 408 P CB 0.068 30.981 31.700 -1.311 0.000 0.790 409 E N -0.357 119.524 120.200 -0.531 0.000 2.204 409 E HA -0.095 4.255 4.350 0.000 0.000 0.194 409 E C 1.538 177.951 176.600 -0.312 0.000 0.989 409 E CA 1.403 57.646 56.400 -0.262 0.000 0.824 409 E CB -1.082 28.497 29.700 -0.202 0.000 0.756 409 E HN 0.185 nan 8.360 nan 0.000 0.477 410 S N 1.148 116.510 115.700 -0.563 0.000 2.395 410 S HA 0.072 4.542 4.470 0.000 0.000 0.225 410 S C 2.161 176.434 174.600 -0.546 0.000 1.027 410 S CA 0.581 58.262 58.200 -0.865 0.000 0.965 410 S CB -0.203 62.104 63.200 -1.488 0.000 0.812 410 S HN 0.168 nan 8.310 nan 0.000 0.482 411 L N 1.104 122.097 121.223 -0.383 0.000 2.056 411 L HA -0.072 4.268 4.340 0.000 0.000 0.207 411 L C 2.730 179.403 176.870 -0.329 0.000 1.078 411 L CA 1.313 56.028 54.840 -0.209 0.000 0.749 411 L CB -0.536 41.414 42.059 -0.181 0.000 0.901 411 L HN 0.343 nan 8.230 nan 0.000 0.433 412 A N -1.338 121.174 122.820 -0.514 0.000 1.935 412 A HA -0.076 4.244 4.320 0.000 0.000 0.214 412 A C 1.402 178.511 177.584 -0.792 0.000 1.178 412 A CA 1.031 52.577 52.037 -0.818 0.000 0.640 412 A CB -0.244 18.104 19.000 -1.086 0.000 0.825 412 A HN 0.494 nan 8.150 nan 0.000 0.447 413 Y N -2.178 118.043 120.300 -0.132 0.000 2.626 413 Y HA 0.227 4.777 4.550 0.000 0.000 0.248 413 Y C 0.560 176.430 175.900 -0.049 0.000 1.147 413 Y CA -0.339 57.712 58.100 -0.082 0.000 1.219 413 Y CB 0.281 38.688 38.460 -0.088 0.000 1.279 413 Y HN 0.309 nan 8.280 nan 0.000 0.541 414 N N 0.016 118.745 118.700 0.049 0.000 2.708 414 N HA -0.186 4.554 4.740 0.000 0.000 0.251 414 N C -0.910 174.651 175.510 0.086 0.000 1.123 414 N CA 0.954 54.088 53.050 0.140 0.000 0.739 414 N CB -1.040 37.632 38.487 0.309 0.000 1.113 414 N HN -0.017 nan 8.380 nan 0.000 0.561 415 K N 0.177 120.512 120.400 -0.108 0.000 2.248 415 K HA 0.492 4.812 4.320 0.000 0.000 0.281 415 K C -0.234 176.196 176.600 -0.285 0.000 1.054 415 K CA -0.275 55.975 56.287 -0.062 0.000 0.903 415 K CB 0.211 32.686 32.500 -0.041 0.000 1.077 415 K HN 0.200 nan 8.250 nan 0.000 0.474 416 F N 0.688 120.656 119.950 0.031 0.000 2.522 416 F HA 0.623 5.150 4.527 0.000 0.000 0.324 416 F C 0.964 176.808 175.800 0.073 0.000 1.077 416 F CA -0.350 57.665 58.000 0.026 0.000 0.944 416 F CB 2.349 41.371 39.000 0.036 0.000 1.175 416 F HN 0.688 nan 8.300 nan 0.000 0.468 417 S N 1.367 117.194 115.700 0.212 0.000 2.752 417 S HA 0.427 4.897 4.470 0.000 0.000 0.284 417 S C 0.155 174.854 174.600 0.165 0.000 1.189 417 S CA -0.692 57.602 58.200 0.156 0.000 0.835 417 S CB 1.062 64.312 63.200 0.085 0.000 1.192 417 S HN 0.508 nan 8.310 nan 0.000 0.506 418 I N 1.320 121.976 120.570 0.143 0.000 2.493 418 I HA 0.015 4.185 4.170 0.000 0.000 0.254 418 I C 1.925 178.130 176.117 0.146 0.000 1.160 418 I CA 1.468 62.882 61.300 0.190 0.000 1.445 418 I CB -0.325 37.783 38.000 0.179 0.000 1.086 418 I HN 0.556 nan 8.210 nan 0.000 0.433 419 K N 0.145 120.590 120.400 0.074 0.000 2.217 419 K HA 0.008 4.328 4.320 0.000 0.000 0.202 419 K C 2.268 178.927 176.600 0.098 0.000 1.051 419 K CA 1.311 57.617 56.287 0.032 0.000 0.952 419 K CB -0.559 31.949 32.500 0.014 0.000 0.736 419 K HN 0.533 nan 8.250 nan 0.000 0.453 420 S N 0.953 116.719 115.700 0.110 0.000 2.414 420 S HA -0.085 4.385 4.470 0.000 0.000 0.227 420 S C 1.455 176.228 174.600 0.288 0.000 1.022 420 S CA 0.821 59.098 58.200 0.128 0.000 0.958 420 S CB -0.063 63.124 63.200 -0.023 0.000 0.797 420 S HN 0.096 nan 8.310 nan 0.000 0.493 421 D N 1.662 122.253 120.400 0.319 0.000 2.178 421 D HA -0.009 4.631 4.640 0.000 0.000 0.201 421 D C 2.060 178.667 176.300 0.513 0.000 0.980 421 D CA 0.773 55.035 54.000 0.437 0.000 0.842 421 D CB -0.414 40.675 40.800 0.482 0.000 0.948 421 D HN 0.316 nan 8.370 nan 0.000 0.472 422 V N 0.823 120.865 119.914 0.214 0.000 2.343 422 V HA -0.198 3.922 4.120 0.000 0.000 0.247 422 V C 2.185 178.431 176.094 0.253 0.000 1.051 422 V CA 1.238 63.494 62.300 -0.074 0.000 1.036 422 V CB -0.427 31.168 31.823 -0.381 0.000 0.654 422 V HN 0.393 nan 8.190 nan 0.000 0.451 423 W N 1.180 122.580 121.300 0.166 0.000 2.335 423 W HA -0.257 4.403 4.660 0.000 0.000 0.311 423 W C 2.454 179.219 176.519 0.410 0.000 1.213 423 W CA 2.495 60.018 57.345 0.297 0.000 1.274 423 W CB -0.510 29.081 29.460 0.218 0.000 1.148 423 W HN 0.297 nan 8.180 nan 0.000 0.498 424 A N -0.127 123.121 122.820 0.712 0.000 1.972 424 A HA -0.214 4.106 4.320 0.000 0.000 0.219 424 A C 1.897 179.799 177.584 0.529 0.000 1.169 424 A CA 1.488 53.916 52.037 0.653 0.000 0.635 424 A CB -1.518 17.825 19.000 0.571 0.000 0.810 424 A HN 0.365 nan 8.150 nan 0.000 0.446 425 F N 1.194 121.351 119.950 0.345 0.000 2.171 425 F HA -0.029 4.498 4.527 0.000 0.000 0.300 425 F C 2.266 178.154 175.800 0.147 0.000 1.090 425 F CA 1.407 59.560 58.000 0.255 0.000 1.293 425 F CB -0.562 38.660 39.000 0.369 0.000 1.013 425 F HN 0.213 nan 8.300 nan 0.000 0.486 426 G N -0.136 108.745 108.800 0.135 0.000 2.418 426 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 426 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 426 G C 1.670 176.615 174.900 0.076 0.000 1.158 426 G CA 1.245 46.206 45.100 -0.232 0.000 0.771 426 G HN 0.338 nan 8.290 nan 0.000 0.545 427 V N 0.751 120.914 119.914 0.415 0.000 2.427 427 V HA -0.082 4.038 4.120 0.000 0.000 0.248 427 V C 2.608 178.858 176.094 0.260 0.000 1.051 427 V CA 1.396 63.899 62.300 0.339 0.000 1.048 427 V CB -0.388 31.483 31.823 0.080 0.000 0.666 427 V HN 0.354 nan 8.190 nan 0.000 0.456 428 L N -0.110 121.234 121.223 0.202 0.000 2.093 428 L HA -0.089 4.251 4.340 0.000 0.000 0.208 428 L C 2.147 178.964 176.870 -0.088 0.000 1.085 428 L CA 1.757 56.656 54.840 0.098 0.000 0.755 428 L CB -0.613 41.435 42.059 -0.018 0.000 0.904 428 L HN 0.198 nan 8.230 nan 0.000 0.435 429 L N -2.041 119.032 121.223 -0.249 0.000 2.046 429 L HA -0.246 4.094 4.340 0.000 0.000 0.208 429 L C 2.408 179.263 176.870 -0.025 0.000 1.077 429 L CA 1.789 56.487 54.840 -0.238 0.000 0.747 429 L CB -0.729 41.175 42.059 -0.259 0.000 0.896 429 L HN 0.488 nan 8.230 nan 0.000 0.432 430 W N 1.275 122.541 121.300 -0.057 0.000 2.358 430 W HA -0.180 4.480 4.660 0.000 0.000 0.303 430 W C 2.448 178.957 176.519 -0.016 0.000 1.208 430 W CA 1.515 58.865 57.345 0.009 0.000 1.274 430 W CB 0.066 29.585 29.460 0.099 0.000 1.138 430 W HN 0.088 nan 8.180 nan 0.000 0.515 431 E N 0.083 120.467 120.200 0.306 0.000 2.085 431 E HA -0.268 4.082 4.350 0.000 0.000 0.194 431 E C 2.060 178.631 176.600 -0.047 0.000 0.994 431 E CA 1.885 58.399 56.400 0.190 0.000 0.801 431 E CB -0.488 29.386 29.700 0.289 0.000 0.743 431 E HN 0.379 nan 8.360 nan 0.000 0.453 432 I N 0.975 121.479 120.570 -0.110 0.000 2.202 432 I HA -0.252 3.918 4.170 0.000 0.000 0.242 432 I C 2.530 178.418 176.117 -0.381 0.000 1.091 432 I CA 0.982 62.142 61.300 -0.234 0.000 1.368 432 I CB -0.266 37.597 38.000 -0.230 0.000 1.058 432 I HN 0.070 nan 8.210 nan 0.000 0.410 433 A N 0.346 122.971 122.820 -0.325 0.000 1.972 433 A HA -0.191 4.129 4.320 0.000 0.000 0.219 433 A C 2.212 179.579 177.584 -0.361 0.000 1.169 433 A CA 2.189 54.023 52.037 -0.339 0.000 0.635 433 A CB -0.989 17.844 19.000 -0.277 0.000 0.810 433 A HN 0.533 nan 8.150 nan 0.000 0.446 434 T N -6.498 107.790 114.554 -0.442 0.000 3.122 434 T HA 0.241 4.591 4.350 0.000 0.000 0.250 434 T C 0.249 174.929 174.700 -0.033 0.000 1.067 434 T CA 0.150 62.042 62.100 -0.345 0.000 0.966 434 T CB -0.697 67.724 68.868 -0.745 0.000 1.002 434 T HN 0.507 nan 8.240 nan 0.000 0.542 435 Y N 1.232 121.443 120.300 -0.148 0.000 3.389 435 Y HA -0.110 4.440 4.550 0.000 0.000 0.213 435 Y C 1.349 177.231 175.900 -0.029 0.000 1.272 435 Y CA 0.841 58.898 58.100 -0.072 0.000 1.444 435 Y CB -2.012 36.405 38.460 -0.071 0.000 1.445 435 Y HN 0.735 nan 8.280 nan 0.000 0.583 436 G N -0.647 108.193 108.800 0.065 0.000 2.164 436 G HA2 -0.283 3.677 3.960 0.000 0.000 0.212 436 G HA3 -0.283 3.677 3.960 0.000 0.000 0.212 436 G C 0.143 175.135 174.900 0.154 0.000 1.031 436 G CA -0.066 45.109 45.100 0.125 0.000 0.730 436 G HN 0.400 nan 8.290 nan 0.000 0.501 437 M N 0.736 120.412 119.600 0.126 0.000 2.228 437 M HA 0.374 4.854 4.480 0.000 0.000 0.326 437 M C 0.972 177.518 176.300 0.410 0.000 1.122 437 M CA 0.018 55.447 55.300 0.214 0.000 1.161 437 M CB 0.824 33.501 32.600 0.128 0.000 1.437 437 M HN 0.155 nan 8.290 nan 0.000 0.465 438 S N 2.514 118.428 115.700 0.358 0.000 2.528 438 S HA 0.284 4.754 4.470 0.000 0.000 0.277 438 S C -2.239 172.479 174.600 0.197 0.000 1.297 438 S CA -1.121 57.261 58.200 0.304 0.000 1.052 438 S CB 0.165 63.500 63.200 0.224 0.000 0.917 438 S HN 0.337 nan 8.310 nan 0.000 0.492 439 P HA 0.142 nan 4.420 nan 0.000 0.272 439 P C -0.775 176.272 177.300 -0.421 0.000 1.223 439 P CA -0.264 62.392 63.100 -0.740 0.000 0.784 439 P CB -0.080 31.115 31.700 -0.842 0.000 0.923 440 Y N -1.328 118.596 120.300 -0.625 0.000 2.981 440 Y HA -0.177 4.373 4.550 0.000 0.000 0.204 440 Y C -1.575 174.242 175.900 -0.138 0.000 1.265 440 Y CA -0.445 57.475 58.100 -0.301 0.000 0.941 440 Y CB -2.345 35.979 38.460 -0.228 0.000 1.254 440 Y HN 0.359 nan 8.280 nan 0.000 0.469 441 P HA 0.191 nan 4.420 nan 0.000 0.267 441 P C 1.195 178.541 177.300 0.077 0.000 1.205 441 P CA 1.530 64.681 63.100 0.086 0.000 0.765 441 P CB 1.400 33.188 31.700 0.148 0.000 0.828 442 G N 2.851 111.690 108.800 0.065 0.000 2.179 442 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 442 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 442 G C 0.036 174.951 174.900 0.024 0.000 0.977 442 G CA -0.149 44.978 45.100 0.044 0.000 0.641 442 G HN 0.524 nan 8.290 nan 0.000 0.533 443 I N 1.470 122.057 120.570 0.029 0.000 2.336 443 I HA 0.284 4.454 4.170 0.000 0.000 0.292 443 I C 0.039 176.150 176.117 -0.010 0.000 0.991 443 I CA -0.835 60.461 61.300 -0.007 0.000 1.227 443 I CB 1.429 39.423 38.000 -0.010 0.000 1.366 443 I HN 0.043 nan 8.210 nan 0.000 0.466 444 D N 8.236 128.621 120.400 -0.024 0.000 2.389 444 D HA 0.086 4.726 4.640 0.000 0.000 0.247 444 D C -1.652 174.625 176.300 -0.037 0.000 1.128 444 D CA -1.408 52.582 54.000 -0.016 0.000 0.884 444 D CB 1.934 42.726 40.800 -0.014 0.000 1.194 444 D HN 0.229 nan 8.370 nan 0.000 0.441 445 P HA -0.193 nan 4.420 nan 0.000 0.217 445 P C 1.299 178.578 177.300 -0.035 0.000 1.151 445 P CA 1.392 64.476 63.100 -0.026 0.000 0.849 445 P CB 0.054 31.769 31.700 0.025 0.000 0.787 446 S N -1.666 114.020 115.700 -0.023 0.000 2.515 446 S HA -0.121 4.349 4.470 0.000 0.000 0.231 446 S C 1.730 176.316 174.600 -0.024 0.000 0.987 446 S CA 0.735 58.923 58.200 -0.020 0.000 0.936 446 S CB -0.846 62.344 63.200 -0.016 0.000 0.766 446 S HN 0.285 nan 8.310 nan 0.000 0.528 447 Q N 0.191 119.963 119.800 -0.047 0.000 2.384 447 Q HA 0.233 4.573 4.340 0.000 0.000 0.207 447 Q C 1.818 177.767 176.000 -0.085 0.000 0.904 447 Q CA 0.208 55.974 55.803 -0.060 0.000 0.933 447 Q CB 0.088 28.778 28.738 -0.080 0.000 1.077 447 Q HN 0.452 nan 8.270 nan 0.000 0.522 448 V N 0.318 120.160 119.914 -0.119 0.000 2.261 448 V HA -0.300 3.820 4.120 0.000 0.000 0.246 448 V C 1.873 177.912 176.094 -0.091 0.000 1.047 448 V CA 1.992 64.162 62.300 -0.216 0.000 1.015 448 V CB -0.630 30.968 31.823 -0.375 0.000 0.642 448 V HN 0.396 nan 8.190 nan 0.000 0.446 449 Y N 1.392 121.627 120.300 -0.108 0.000 2.128 449 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 449 Y C 2.635 178.548 175.900 0.021 0.000 1.154 449 Y CA 2.399 60.476 58.100 -0.037 0.000 1.149 449 Y CB -0.205 38.226 38.460 -0.049 0.000 0.976 449 Y HN 0.345 nan 8.280 nan 0.000 0.505 450 E N 0.331 120.571 120.200 0.065 0.000 2.085 450 E HA -0.199 4.151 4.350 0.000 0.000 0.194 450 E C 2.035 178.583 176.600 -0.086 0.000 0.994 450 E CA 1.855 58.246 56.400 -0.014 0.000 0.801 450 E CB -0.612 29.102 29.700 0.023 0.000 0.743 450 E HN 0.613 nan 8.360 nan 0.000 0.453 451 L N -0.176 121.004 121.223 -0.072 0.000 2.017 451 L HA -0.176 4.164 4.340 0.000 0.000 0.208 451 L C 2.570 179.473 176.870 0.055 0.000 1.073 451 L CA 1.125 55.942 54.840 -0.038 0.000 0.745 451 L CB -0.451 41.543 42.059 -0.109 0.000 0.894 451 L HN 0.214 nan 8.230 nan 0.000 0.432 452 L N -0.696 120.551 121.223 0.041 0.000 2.042 452 L HA -0.220 4.120 4.340 0.000 0.000 0.210 452 L C 2.726 179.604 176.870 0.013 0.000 1.076 452 L CA 1.173 56.092 54.840 0.132 0.000 0.749 452 L CB -0.628 41.541 42.059 0.183 0.000 0.893 452 L HN 0.336 nan 8.230 nan 0.000 0.432 453 E N 0.652 120.705 120.200 -0.245 0.000 2.153 453 E HA -0.191 4.159 4.350 0.000 0.000 0.194 453 E C 1.233 177.557 176.600 -0.461 0.000 0.988 453 E CA 0.978 56.989 56.400 -0.649 0.000 0.811 453 E CB 0.239 29.608 29.700 -0.552 0.000 0.746 453 E HN 0.278 nan 8.360 nan 0.000 0.466 454 K N 1.113 121.381 120.400 -0.221 0.000 2.520 454 K HA 0.026 4.346 4.320 0.000 0.000 0.205 454 K C -0.312 176.252 176.600 -0.059 0.000 1.035 454 K CA 0.019 56.224 56.287 -0.136 0.000 1.188 454 K CB 0.312 32.765 32.500 -0.079 0.000 0.894 454 K HN 0.049 nan 8.250 nan 0.000 0.497 455 D N -0.542 119.824 120.400 -0.057 0.000 3.090 455 D HA -0.243 4.397 4.640 0.000 0.000 0.215 455 D C -0.253 176.098 176.300 0.085 0.000 1.140 455 D CA 0.739 54.748 54.000 0.014 0.000 0.937 455 D CB -1.937 38.853 40.800 -0.016 0.000 1.108 455 D HN 0.426 nan 8.370 nan 0.000 0.420 456 Y N 1.740 122.042 120.300 0.004 0.000 2.442 456 Y HA 0.332 4.883 4.550 0.000 0.000 0.330 456 Y C 0.526 176.454 175.900 0.047 0.000 1.129 456 Y CA 0.265 58.380 58.100 0.025 0.000 1.365 456 Y CB 0.485 38.952 38.460 0.011 0.000 1.233 456 Y HN -0.176 nan 8.280 nan 0.000 0.529 457 R N 5.877 125.960 120.500 -0.695 0.000 2.808 457 R HA 0.358 4.698 4.340 0.000 0.000 0.272 457 R C -0.806 174.975 176.300 -0.864 0.000 0.995 457 R CA -1.245 54.487 56.100 -0.614 0.000 0.917 457 R CB 1.734 31.935 30.300 -0.165 0.000 1.217 457 R HN 0.856 nan 8.270 nan 0.000 0.471 458 M N 1.638 120.815 119.600 -0.705 0.000 2.250 458 M HA 0.030 4.510 4.480 0.000 0.000 0.337 458 M C 0.652 176.974 176.300 0.037 0.000 1.161 458 M CA 0.956 55.984 55.300 -0.454 0.000 1.088 458 M CB 0.244 32.382 32.600 -0.771 0.000 1.639 458 M HN 0.247 nan 8.290 nan 0.000 0.447 459 E N 1.547 121.782 120.200 0.059 0.000 2.392 459 E HA 0.082 4.432 4.350 0.000 0.000 0.259 459 E C -0.092 176.486 176.600 -0.038 0.000 1.108 459 E CA -0.317 56.116 56.400 0.054 0.000 0.916 459 E CB 0.604 30.319 29.700 0.026 0.000 0.989 459 E HN 0.434 nan 8.360 nan 0.000 0.432 460 R N 2.615 122.723 120.500 -0.653 0.000 2.458 460 R HA 0.049 4.389 4.340 0.000 0.000 0.303 460 R C -2.182 173.953 176.300 -0.275 0.000 1.013 460 R CA -1.143 54.435 56.100 -0.871 0.000 1.026 460 R CB 0.076 29.716 30.300 -1.100 0.000 0.948 460 R HN 0.189 nan 8.270 nan 0.000 0.417 461 P HA -0.053 nan 4.420 nan 0.000 0.269 461 P C -0.976 176.232 177.300 -0.154 0.000 1.215 461 P CA -0.123 62.863 63.100 -0.190 0.000 0.780 461 P CB 0.507 31.971 31.700 -0.394 0.000 0.898 462 E N 1.101 121.231 120.200 -0.116 0.000 2.415 462 E HA 0.180 4.530 4.350 0.000 0.000 0.260 462 E C 1.042 177.601 176.600 -0.067 0.000 1.016 462 E CA 0.869 57.222 56.400 -0.079 0.000 0.924 462 E CB -0.582 29.085 29.700 -0.055 0.000 0.961 462 E HN 0.755 nan 8.360 nan 0.000 0.459 463 G N 3.331 112.098 108.800 -0.054 0.000 2.199 463 G HA2 -0.320 3.641 3.960 0.000 0.000 0.254 463 G HA3 -0.320 3.641 3.960 0.000 0.000 0.254 463 G C 0.328 175.209 174.900 -0.032 0.000 0.982 463 G CA 0.021 45.103 45.100 -0.030 0.000 0.632 463 G HN 0.726 nan 8.290 nan 0.000 0.529 464 C N 3.273 122.537 119.300 -0.061 0.000 2.629 464 C HA 0.593 5.053 4.460 0.000 0.000 0.410 464 C C -1.132 173.844 174.990 -0.024 0.000 1.339 464 C CA -1.591 57.398 59.018 -0.048 0.000 1.810 464 C CB -0.075 27.622 27.740 -0.071 0.000 2.549 464 C HN 0.396 nan 8.230 nan 0.000 0.589 465 P HA 0.110 nan 4.420 nan 0.000 0.268 465 P C 0.483 177.796 177.300 0.021 0.000 1.205 465 P CA 0.388 63.490 63.100 0.003 0.000 0.771 465 P CB 0.534 32.237 31.700 0.004 0.000 0.858 466 E N 3.143 123.354 120.200 0.017 0.000 2.118 466 E HA -0.240 4.110 4.350 0.000 0.000 0.195 466 E C 1.313 177.936 176.600 0.038 0.000 0.992 466 E CA 1.770 58.199 56.400 0.050 0.000 0.804 466 E CB -0.297 29.420 29.700 0.028 0.000 0.741 466 E HN 0.189 nan 8.360 nan 0.000 0.458 467 K N -0.163 120.226 120.400 -0.019 0.000 2.148 467 K HA -0.027 4.293 4.320 0.000 0.000 0.204 467 K C 2.169 178.696 176.600 -0.122 0.000 1.050 467 K CA 0.999 57.240 56.287 -0.076 0.000 0.942 467 K CB -0.507 31.932 32.500 -0.102 0.000 0.724 467 K HN 0.141 nan 8.250 nan 0.000 0.446 468 V N 0.470 120.336 119.914 -0.080 0.000 2.358 468 V HA -0.225 3.895 4.120 0.000 0.000 0.246 468 V C 2.170 178.262 176.094 -0.003 0.000 1.047 468 V CA 1.422 63.685 62.300 -0.061 0.000 1.035 468 V CB -0.605 31.250 31.823 0.053 0.000 0.658 468 V HN 0.164 nan 8.190 nan 0.000 0.452 469 Y N 1.201 121.446 120.300 -0.092 0.000 2.293 469 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 469 Y C 2.426 178.242 175.900 -0.140 0.000 1.137 469 Y CA 1.634 59.671 58.100 -0.104 0.000 1.202 469 Y CB -0.138 38.291 38.460 -0.052 0.000 0.990 469 Y HN 0.385 nan 8.280 nan 0.000 0.537 470 E N -0.137 119.964 120.200 -0.165 0.000 2.077 470 E HA -0.206 4.145 4.350 0.000 0.000 0.193 470 E C 2.162 178.596 176.600 -0.276 0.000 0.989 470 E CA 1.438 57.701 56.400 -0.229 0.000 0.800 470 E CB -0.275 29.350 29.700 -0.124 0.000 0.746 470 E HN 0.458 nan 8.360 nan 0.000 0.452 471 L N 0.298 121.379 121.223 -0.236 0.000 2.093 471 L HA -0.169 4.171 4.340 0.000 0.000 0.208 471 L C 2.584 179.266 176.870 -0.313 0.000 1.085 471 L CA 0.834 55.551 54.840 -0.205 0.000 0.755 471 L CB -0.188 41.794 42.059 -0.130 0.000 0.904 471 L HN 0.236 nan 8.230 nan 0.000 0.435 472 M N -0.951 118.379 119.600 -0.451 0.000 2.080 472 M HA -0.220 4.260 4.480 0.000 0.000 0.260 472 M C 2.436 177.973 176.300 -1.272 0.000 1.068 472 M CA 1.694 56.454 55.300 -0.901 0.000 1.109 472 M CB -0.104 32.013 32.600 -0.806 0.000 1.342 472 M HN 0.118 nan 8.290 nan 0.000 0.405 473 R N -0.264 119.708 120.500 -0.881 0.000 2.115 473 R HA 0.003 4.343 4.340 0.000 0.000 0.226 473 R C 2.099 178.198 176.300 -0.336 0.000 1.100 473 R CA 1.393 57.161 56.100 -0.553 0.000 0.980 473 R CB -1.008 28.994 30.300 -0.497 0.000 0.875 473 R HN 0.455 nan 8.270 nan 0.000 0.445 474 A N 0.451 123.078 122.820 -0.322 0.000 1.898 474 A HA -0.146 4.174 4.320 0.000 0.000 0.216 474 A C 2.509 179.984 177.584 -0.181 0.000 1.181 474 A CA 1.356 53.279 52.037 -0.191 0.000 0.620 474 A CB -0.795 18.108 19.000 -0.161 0.000 0.819 474 A HN 0.373 nan 8.150 nan 0.000 0.442 475 C N -2.194 116.919 119.300 -0.312 0.000 2.419 475 C HA -0.111 4.349 4.460 0.000 0.000 0.281 475 C C 1.492 176.359 174.990 -0.206 0.000 1.336 475 C CA 0.026 58.877 59.018 -0.278 0.000 1.770 475 C CB -1.428 26.074 27.740 -0.396 0.000 1.929 475 C HN 0.804 nan 8.230 nan 0.000 0.509 476 W N 0.834 121.886 121.300 -0.413 0.000 3.269 476 W HA 0.300 4.961 4.660 0.000 0.000 0.413 476 W C 0.496 176.922 176.519 -0.155 0.000 1.057 476 W CA -0.555 56.322 57.345 -0.781 0.000 1.953 476 W CB -1.155 27.744 29.460 -0.936 0.000 1.053 476 W HN 0.381 nan 8.180 nan 0.000 0.753 477 Q N 0.289 120.224 119.800 0.225 0.000 2.337 477 Q HA -0.101 4.239 4.340 0.000 0.000 0.270 477 Q C 1.472 177.753 176.000 0.469 0.000 1.002 477 Q CA 0.106 56.082 55.803 0.289 0.000 0.888 477 Q CB 1.040 29.877 28.738 0.166 0.000 1.222 477 Q HN 0.358 nan 8.270 nan 0.000 0.400 478 W N 4.075 125.533 121.300 0.262 0.000 2.333 478 W HA -0.195 4.465 4.660 0.000 0.000 0.316 478 W C 0.400 177.002 176.519 0.138 0.000 1.215 478 W CA 1.132 58.602 57.345 0.208 0.000 1.278 478 W CB 0.169 29.695 29.460 0.109 0.000 1.154 478 W HN 0.595 nan 8.180 nan 0.000 0.486 479 N N 1.710 120.566 118.700 0.259 0.000 2.420 479 N HA 0.033 4.773 4.740 0.000 0.000 0.262 479 N C -1.487 174.062 175.510 0.065 0.000 1.144 479 N CA -1.450 51.669 53.050 0.114 0.000 0.952 479 N CB 1.100 39.686 38.487 0.164 0.000 1.081 479 N HN -0.090 nan 8.380 nan 0.000 0.480 480 P HA -0.162 nan 4.420 nan 0.000 0.219 480 P C 0.866 178.178 177.300 0.020 0.000 1.146 480 P CA 1.166 64.273 63.100 0.012 0.000 0.808 480 P CB 0.044 31.724 31.700 -0.034 0.000 0.779 481 S N -1.217 114.494 115.700 0.019 0.000 2.481 481 S HA -0.085 4.385 4.470 0.000 0.000 0.231 481 S C 1.451 176.063 174.600 0.020 0.000 0.996 481 S CA 0.863 59.072 58.200 0.015 0.000 0.942 481 S CB -0.883 62.326 63.200 0.015 0.000 0.768 481 S HN 0.028 nan 8.310 nan 0.000 0.520 482 D N 1.439 121.862 120.400 0.039 0.000 2.349 482 D HA 0.139 4.780 4.640 0.000 0.000 0.215 482 D C 0.548 176.861 176.300 0.021 0.000 1.016 482 D CA 0.251 54.274 54.000 0.038 0.000 0.870 482 D CB 0.023 40.863 40.800 0.067 0.000 0.917 482 D HN 0.492 nan 8.370 nan 0.000 0.524 483 R N 1.613 122.125 120.500 0.019 0.000 2.441 483 R HA 0.259 4.599 4.340 0.000 0.000 0.284 483 R C -2.152 174.112 176.300 -0.060 0.000 1.070 483 R CA -1.320 54.772 56.100 -0.013 0.000 1.047 483 R CB 0.396 30.703 30.300 0.011 0.000 1.016 483 R HN 0.011 nan 8.270 nan 0.000 0.477 484 P HA -0.018 nan 4.420 nan 0.000 0.272 484 P C -0.513 176.684 177.300 -0.171 0.000 1.230 484 P CA -0.306 62.730 63.100 -0.107 0.000 0.788 484 P CB 0.839 32.477 31.700 -0.104 0.000 0.949 485 S N 0.435 116.060 115.700 -0.125 0.000 2.614 485 S HA 0.188 4.658 4.470 0.000 0.000 0.265 485 S C 0.996 175.497 174.600 -0.166 0.000 1.303 485 S CA -0.300 57.818 58.200 -0.136 0.000 1.000 485 S CB -0.118 63.063 63.200 -0.031 0.000 0.935 485 S HN 0.222 nan 8.310 nan 0.000 0.551 486 F N 0.859 120.770 119.950 -0.065 0.000 2.293 486 F HA 0.093 4.620 4.527 0.000 0.000 0.300 486 F C 2.672 178.445 175.800 -0.044 0.000 1.086 486 F CA 0.874 58.802 58.000 -0.120 0.000 1.375 486 F CB -1.145 37.755 39.000 -0.165 0.000 1.045 486 F HN 0.785 nan 8.300 nan 0.000 0.516 487 A N -0.079 122.834 122.820 0.154 0.000 1.902 487 A HA -0.212 4.108 4.320 0.000 0.000 0.217 487 A C 2.158 179.820 177.584 0.130 0.000 1.181 487 A CA 1.897 54.014 52.037 0.132 0.000 0.623 487 A CB -0.691 18.361 19.000 0.087 0.000 0.818 487 A HN 0.414 nan 8.150 nan 0.000 0.443 488 E N -0.477 119.766 120.200 0.070 0.000 2.072 488 E HA -0.091 4.259 4.350 0.000 0.000 0.190 488 E C 1.881 178.517 176.600 0.059 0.000 0.982 488 E CA 1.058 57.483 56.400 0.043 0.000 0.803 488 E CB -0.238 29.461 29.700 -0.002 0.000 0.755 488 E HN 0.701 nan 8.360 nan 0.000 0.453 489 I N 0.473 121.088 120.570 0.075 0.000 2.179 489 I HA -0.279 3.891 4.170 0.000 0.000 0.242 489 I C 2.555 178.843 176.117 0.285 0.000 1.088 489 I CA 1.411 62.805 61.300 0.156 0.000 1.357 489 I CB -0.300 37.749 38.000 0.081 0.000 1.051 489 I HN 0.165 nan 8.210 nan 0.000 0.409 490 H N 0.782 119.941 119.070 0.148 0.000 2.352 490 H HA -0.256 4.300 4.556 0.000 0.000 0.299 490 H C 2.181 177.605 175.328 0.160 0.000 1.097 490 H CA 2.120 58.258 56.048 0.150 0.000 1.311 490 H CB -0.035 29.774 29.762 0.079 0.000 1.377 490 H HN 0.205 nan 8.280 nan 0.000 0.504 491 Q N 0.454 120.279 119.800 0.041 0.000 2.084 491 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 491 Q C 2.391 178.370 176.000 -0.035 0.000 0.978 491 Q CA 1.969 57.758 55.803 -0.024 0.000 0.844 491 Q CB -0.746 28.018 28.738 0.043 0.000 0.898 491 Q HN 0.573 nan 8.270 nan 0.000 0.426 492 A N -0.720 122.089 122.820 -0.017 0.000 1.877 492 A HA -0.118 4.202 4.320 0.000 0.000 0.216 492 A C 1.912 179.418 177.584 -0.131 0.000 1.186 492 A CA 1.445 53.423 52.037 -0.099 0.000 0.620 492 A CB -0.922 17.977 19.000 -0.169 0.000 0.822 492 A HN 0.465 nan 8.150 nan 0.000 0.443 493 F N -0.184 119.764 119.950 -0.003 0.000 2.206 493 F HA -0.048 4.479 4.527 0.000 0.000 0.298 493 F C 2.330 178.152 175.800 0.036 0.000 1.090 493 F CA 1.515 59.534 58.000 0.031 0.000 1.323 493 F CB -0.242 38.797 39.000 0.065 0.000 1.028 493 F HN 0.369 nan 8.300 nan 0.000 0.492 494 E N -0.151 120.101 120.200 0.087 0.000 2.058 494 E HA -0.202 4.149 4.350 0.000 0.000 0.194 494 E C 2.018 178.697 176.600 0.131 0.000 0.997 494 E CA 1.937 58.376 56.400 0.065 0.000 0.801 494 E CB -0.074 29.520 29.700 -0.176 0.000 0.746 494 E HN 0.282 nan 8.360 nan 0.000 0.450 495 T N 0.901 115.483 114.554 0.046 0.000 2.652 495 T HA -0.190 4.160 4.350 0.000 0.000 0.267 495 T C 1.900 176.618 174.700 0.030 0.000 1.039 495 T CA 1.679 63.792 62.100 0.021 0.000 1.153 495 T CB -0.182 68.676 68.868 -0.017 0.000 0.863 495 T HN 0.210 nan 8.240 nan 0.000 0.428 496 M N 0.057 119.680 119.600 0.038 0.000 2.117 496 M HA -0.025 4.455 4.480 0.000 0.000 0.262 496 M C 2.145 178.519 176.300 0.122 0.000 1.065 496 M CA 1.629 56.956 55.300 0.045 0.000 1.114 496 M CB -0.502 32.100 32.600 0.004 0.000 1.361 496 M HN 0.242 nan 8.290 nan 0.000 0.408 497 F N 1.427 121.418 119.950 0.069 0.000 2.102 497 F HA -0.244 4.283 4.527 0.000 0.000 0.298 497 F C 2.311 178.137 175.800 0.044 0.000 1.105 497 F CA 1.819 59.871 58.000 0.086 0.000 1.239 497 F CB -0.540 38.547 39.000 0.145 0.000 0.991 497 F HN 0.133 nan 8.300 nan 0.000 0.474 498 Q N -0.101 119.587 119.800 -0.186 0.000 2.124 498 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 498 Q C 1.929 177.800 176.000 -0.216 0.000 0.977 498 Q CA 1.899 57.528 55.803 -0.290 0.000 0.850 498 Q CB -0.256 28.430 28.738 -0.087 0.000 0.901 498 Q HN 0.588 nan 8.270 nan 0.000 0.429 499 E N 0.138 120.266 120.200 -0.120 0.000 2.481 499 E HA 0.029 4.379 4.350 0.000 0.000 0.195 499 E C 0.228 176.775 176.600 -0.088 0.000 1.047 499 E CA -0.243 56.105 56.400 -0.087 0.000 0.867 499 E CB 0.414 30.084 29.700 -0.050 0.000 0.858 499 E HN -0.014 nan 8.360 nan 0.000 0.513 500 S N 0.591 116.226 115.700 -0.109 0.000 2.580 500 S HA 0.136 4.606 4.470 0.000 0.000 0.274 500 S C 0.089 174.636 174.600 -0.087 0.000 1.329 500 S CA -0.532 57.626 58.200 -0.069 0.000 1.036 500 S CB 1.209 64.399 63.200 -0.016 0.000 0.919 500 S HN 0.118 nan 8.310 nan 0.000 0.515 501 S N 2.717 118.388 115.700 -0.048 0.000 2.585 501 S HA 0.226 4.696 4.470 0.000 0.000 0.273 501 S C 1.051 175.632 174.600 -0.032 0.000 1.339 501 S CA -0.484 57.690 58.200 -0.043 0.000 1.028 501 S CB 0.036 63.221 63.200 -0.026 0.000 0.906 501 S HN 0.742 nan 8.310 nan 0.000 0.528 502 I N 1.553 122.104 120.570 -0.031 0.000 3.855 502 I HA 0.335 4.505 4.170 0.000 0.000 0.327 502 I C 0.682 176.799 176.117 0.000 0.000 1.359 502 I CA -0.454 60.838 61.300 -0.014 0.000 1.142 502 I CB -0.120 37.866 38.000 -0.023 0.000 1.041 502 I HN 0.419 nan 8.210 nan 0.000 0.403 503 S N 2.682 118.381 115.700 -0.001 0.000 2.558 503 S HA -0.067 4.403 4.470 0.000 0.000 0.293 503 S C 1.017 175.623 174.600 0.011 0.000 1.292 503 S CA 0.340 58.542 58.200 0.003 0.000 1.063 503 S CB 0.300 63.500 63.200 -0.000 0.000 0.831 503 S HN 0.684 nan 8.310 nan 0.000 0.499 504 D N 1.846 122.251 120.400 0.009 0.000 2.328 504 D HA 0.217 4.857 4.640 0.000 0.000 0.221 504 D C 0.757 177.061 176.300 0.005 0.000 1.072 504 D CA 0.513 54.520 54.000 0.012 0.000 0.850 504 D CB -0.452 40.355 40.800 0.011 0.000 0.922 504 D HN 0.637 nan 8.370 nan 0.000 0.516 505 E N 0.000 120.202 120.200 0.004 0.000 2.725 505 E HA 0.000 4.350 4.350 0.000 0.000 0.291 505 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 505 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 505 E HN 0.000 nan 8.360 nan 0.000 0.440