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 2bg5_1_A DATA FIRST_RESID 251 DATA SEQUENCE EGLKQLKDLP AETPDGKKVX LAANIGTPKD VASALANGAE GVGLFRTEFL DATA SEQUENCE YXDRNSLPSE EEQFEAYKEV VEKXGGRPVT IRTLDIGGDK ELPYLDXPKE DATA SEQUENCE XNPFLGYRAI RLCLDRPDIF KTQLRAILRA SAYGNVQIXY PXISSVEEVR DATA SEQUENCE KANSILEEVK AELDREGVKY DKEIKVGIXV EIPSAAVTAD ILAKEVDFFS DATA SEQUENCE IGTNDLTQYT LAVDRXNEHV KEYYQPFHPA ILRLVKXVID AAHKEGKFAA DATA SEQUENCE XCGEXAGDPL AAVILLGLGL DEFSXSATSI PEIKNIIRNV EYEKAKEIAE DATA SEQUENCE KALNXSEARE IEKXXKDVIK DIG 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.593 176.600 -0.012 0.000 1.382 251 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 251 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 252 G N 0.099 108.892 108.800 -0.012 0.000 2.562 252 G HA2 0.415 4.375 3.960 -0.000 0.000 0.275 252 G HA3 0.415 4.375 3.960 -0.000 0.000 0.275 252 G C 0.928 175.821 174.900 -0.013 0.000 1.196 252 G CA -0.604 44.490 45.100 -0.011 0.000 0.908 252 G HN 0.372 nan 8.290 nan 0.000 0.524 253 L N -0.176 121.039 121.223 -0.012 0.000 2.017 253 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 253 L C 2.935 179.796 176.870 -0.015 0.000 1.073 253 L CA 1.555 56.386 54.840 -0.014 0.000 0.745 253 L CB -0.346 41.706 42.059 -0.012 0.000 0.894 253 L HN 0.629 nan 8.230 nan 0.000 0.432 254 K N 0.096 120.488 120.400 -0.013 0.000 2.032 254 K HA -0.274 4.045 4.320 -0.000 0.000 0.209 254 K C 2.247 178.839 176.600 -0.015 0.000 1.048 254 K CA 1.754 58.032 56.287 -0.014 0.000 0.927 254 K CB -0.060 32.433 32.500 -0.012 0.000 0.712 254 K HN 0.222 nan 8.250 nan 0.000 0.441 255 Q N 0.423 120.215 119.800 -0.014 0.000 2.124 255 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 255 Q C 1.986 177.975 176.000 -0.018 0.000 0.977 255 Q CA 1.241 57.035 55.803 -0.015 0.000 0.850 255 Q CB 0.018 28.748 28.738 -0.014 0.000 0.901 255 Q HN 0.346 nan 8.270 nan 0.000 0.429 256 L N 0.577 121.788 121.223 -0.019 0.000 2.201 256 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 256 L C 2.533 179.387 176.870 -0.026 0.000 1.105 256 L CA 1.004 55.829 54.840 -0.024 0.000 0.775 256 L CB -0.411 41.633 42.059 -0.025 0.000 0.913 256 L HN 0.252 nan 8.230 nan 0.000 0.440 257 K N 0.530 120.916 120.400 -0.023 0.000 2.032 257 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 257 K C 0.903 177.487 176.600 -0.026 0.000 1.054 257 K CA 2.263 58.535 56.287 -0.024 0.000 0.941 257 K CB -0.035 32.452 32.500 -0.021 0.000 0.720 257 K HN 0.333 nan 8.250 nan 0.000 0.449 258 D N 0.290 120.676 120.400 -0.025 0.000 2.368 258 D HA 0.086 4.725 4.640 -0.000 0.000 0.218 258 D C 0.071 176.355 176.300 -0.027 0.000 1.112 258 D CA 0.083 54.068 54.000 -0.026 0.000 0.834 258 D CB 0.254 41.040 40.800 -0.022 0.000 0.953 258 D HN 0.203 nan 8.370 nan 0.000 0.505 259 L N 2.446 123.651 121.223 -0.029 0.000 2.395 259 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 259 L C -1.957 174.890 176.870 -0.038 0.000 1.133 259 L CA -1.585 53.237 54.840 -0.030 0.000 0.812 259 L CB 0.801 42.843 42.059 -0.029 0.000 1.125 259 L HN -0.224 nan 8.230 nan 0.000 0.452 260 P HA 0.124 nan 4.420 nan 0.000 0.276 260 P C -1.110 176.155 177.300 -0.058 0.000 1.244 260 P CA -0.613 62.458 63.100 -0.048 0.000 0.801 260 P CB 1.092 32.765 31.700 -0.045 0.000 1.006 261 A N 1.766 124.542 122.820 -0.074 0.000 2.922 261 A HA 0.225 4.545 4.320 -0.000 0.000 0.298 261 A C 0.308 177.840 177.584 -0.088 0.000 1.588 261 A CA -0.048 51.930 52.037 -0.098 0.000 1.288 261 A CB -0.935 17.978 19.000 -0.145 0.000 1.130 261 A HN 0.591 nan 8.150 nan 0.000 0.557 262 E N 2.066 122.226 120.200 -0.067 0.000 2.246 262 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 262 E C 0.090 176.668 176.600 -0.038 0.000 0.880 262 E CA -0.530 55.836 56.400 -0.057 0.000 0.762 262 E CB 1.391 31.061 29.700 -0.049 0.000 1.180 262 E HN 0.606 nan 8.360 nan 0.000 0.416 263 T N 1.281 115.820 114.554 -0.025 0.000 2.802 263 T HA 0.168 4.518 4.350 -0.000 0.000 0.305 263 T C -1.773 172.932 174.700 0.009 0.000 1.053 263 T CA -1.156 60.950 62.100 0.009 0.000 1.058 263 T CB 0.799 69.702 68.868 0.058 0.000 0.988 263 T HN 0.284 nan 8.240 nan 0.000 0.539 264 P HA -0.037 nan 4.420 nan 0.000 0.221 264 P C 0.743 178.056 177.300 0.022 0.000 1.145 264 P CA 0.963 64.073 63.100 0.015 0.000 0.795 264 P CB -0.069 31.642 31.700 0.018 0.000 0.775 265 D N -2.394 118.030 120.400 0.040 0.000 2.388 265 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 265 D C 1.193 177.514 176.300 0.034 0.000 1.133 265 D CA 0.006 54.034 54.000 0.047 0.000 0.831 265 D CB -0.681 40.163 40.800 0.074 0.000 0.962 265 D HN 0.176 nan 8.370 nan 0.000 0.502 266 G N 0.447 109.251 108.800 0.006 0.000 2.144 266 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 266 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 266 G C 0.075 174.932 174.900 -0.071 0.000 0.988 266 G CA -0.058 45.028 45.100 -0.024 0.000 0.659 266 G HN 0.508 nan 8.290 nan 0.000 0.522 267 K N 1.029 121.361 120.400 -0.114 0.000 2.227 267 K HA 0.632 4.952 4.320 -0.000 0.000 0.280 267 K C 0.157 176.657 176.600 -0.167 0.000 1.041 267 K CA -0.679 55.458 56.287 -0.250 0.000 0.905 267 K CB 0.728 32.864 32.500 -0.606 0.000 1.068 267 K HN 0.241 nan 8.250 nan 0.000 0.470 268 K N 3.585 123.901 120.400 -0.141 0.000 2.164 268 K HA 0.531 4.851 4.320 -0.000 0.000 0.258 268 K C -0.720 175.837 176.600 -0.072 0.000 0.951 268 K CA -0.899 55.331 56.287 -0.095 0.000 0.844 268 K CB 1.106 33.560 32.500 -0.077 0.000 1.099 268 K HN 0.487 nan 8.250 nan 0.000 0.435 272 A N 1.977 124.828 122.820 0.052 0.000 2.486 272 A HA 1.030 5.350 4.320 -0.000 0.000 0.289 272 A C -0.932 176.672 177.584 0.032 0.000 1.176 272 A CA -0.091 51.960 52.037 0.024 0.000 0.757 272 A CB 1.965 20.977 19.000 0.019 0.000 1.337 272 A HN 0.830 nan 8.150 nan 0.000 0.423 273 A N 0.406 123.233 122.820 0.011 0.000 2.320 273 A HA 0.706 5.025 4.320 -0.000 0.000 0.334 273 A C -0.688 176.906 177.584 0.017 0.000 1.147 273 A CA -0.684 51.357 52.037 0.007 0.000 0.820 273 A CB 0.490 19.476 19.000 -0.024 0.000 1.218 273 A HN 0.672 nan 8.150 nan 0.000 0.482 274 N N 0.704 119.420 118.700 0.027 0.000 2.400 274 N HA 0.638 5.378 4.740 -0.000 0.000 0.288 274 N C -0.659 174.858 175.510 0.012 0.000 1.024 274 N CA -0.182 52.897 53.050 0.047 0.000 0.894 274 N CB 1.440 39.966 38.487 0.066 0.000 1.173 274 N HN 0.727 nan 8.380 nan 0.000 0.487 275 I N -2.918 117.656 120.570 0.006 0.000 2.969 275 I HA 0.790 4.959 4.170 -0.000 0.000 0.307 275 I C 0.397 176.533 176.117 0.031 0.000 1.149 275 I CA -0.975 60.286 61.300 -0.065 0.000 1.008 275 I CB 2.465 40.309 38.000 -0.260 0.000 1.232 275 I HN 0.424 nan 8.210 nan 0.000 0.435 276 G N 1.345 110.133 108.800 -0.020 0.000 3.829 276 G HA2 0.440 4.399 3.960 -0.000 0.000 0.279 276 G HA3 0.440 4.399 3.960 -0.000 0.000 0.279 276 G C -0.097 174.673 174.900 -0.215 0.000 1.008 276 G CA 0.370 45.516 45.100 0.077 0.000 0.840 276 G HN 0.848 nan 8.290 nan 0.000 0.474 277 T N -1.007 113.294 114.554 -0.422 0.000 2.907 277 T HA 0.395 4.745 4.350 -0.000 0.000 0.344 277 T C -2.439 171.963 174.700 -0.496 0.000 1.675 277 T CA -0.419 61.203 62.100 -0.796 0.000 1.076 277 T CB 1.727 70.280 68.868 -0.525 0.000 1.483 277 T HN -0.162 nan 8.240 nan 0.000 0.487 278 P HA -0.077 nan 4.420 nan 0.000 0.217 278 P C 1.095 178.281 177.300 -0.190 0.000 1.148 278 P CA 1.262 64.225 63.100 -0.229 0.000 0.828 278 P CB 0.089 31.756 31.700 -0.056 0.000 0.783 279 K N -0.723 119.582 120.400 -0.159 0.000 2.281 279 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 279 K C 1.045 177.574 176.600 -0.120 0.000 1.046 279 K CA 1.212 57.430 56.287 -0.114 0.000 0.938 279 K CB -0.581 31.866 32.500 -0.087 0.000 0.737 279 K HN 0.245 nan 8.250 nan 0.000 0.458 280 D N 0.543 120.846 120.400 -0.163 0.000 2.347 280 D HA -0.046 4.593 4.640 -0.000 0.000 0.215 280 D C 1.728 177.946 176.300 -0.136 0.000 0.976 280 D CA 0.369 54.286 54.000 -0.140 0.000 0.884 280 D CB 0.118 40.827 40.800 -0.153 0.000 0.915 280 D HN -0.071 nan 8.370 nan 0.000 0.526 281 V N 1.293 121.114 119.914 -0.155 0.000 2.427 281 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 281 V C 2.525 178.566 176.094 -0.088 0.000 1.051 281 V CA 1.715 63.935 62.300 -0.134 0.000 1.048 281 V CB -0.559 31.179 31.823 -0.141 0.000 0.666 281 V HN 0.192 nan 8.190 nan 0.000 0.456 282 A N -0.852 121.924 122.820 -0.075 0.000 1.883 282 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 282 A C 2.562 180.118 177.584 -0.048 0.000 1.186 282 A CA 2.382 54.387 52.037 -0.054 0.000 0.624 282 A CB -0.838 18.134 19.000 -0.047 0.000 0.822 282 A HN 0.478 nan 8.150 nan 0.000 0.444 283 S N -0.703 114.967 115.700 -0.051 0.000 2.368 283 S HA -0.011 4.458 4.470 -0.000 0.000 0.224 283 S C 2.203 176.778 174.600 -0.041 0.000 1.029 283 S CA 1.492 59.667 58.200 -0.041 0.000 0.988 283 S CB -0.522 62.654 63.200 -0.039 0.000 0.838 283 S HN 0.821 nan 8.310 nan 0.000 0.462 284 A N 1.738 124.526 122.820 -0.053 0.000 1.873 284 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 284 A C 2.195 179.754 177.584 -0.043 0.000 1.193 284 A CA 1.749 53.756 52.037 -0.051 0.000 0.629 284 A CB -1.038 17.921 19.000 -0.070 0.000 0.826 284 A HN 0.574 nan 8.150 nan 0.000 0.447 285 L N -0.903 120.292 121.223 -0.045 0.000 2.083 285 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 285 L C 3.050 179.901 176.870 -0.031 0.000 1.083 285 L CA 0.956 55.773 54.840 -0.038 0.000 0.752 285 L CB -0.577 41.459 42.059 -0.038 0.000 0.899 285 L HN 0.469 nan 8.230 nan 0.000 0.433 286 A N -0.151 122.651 122.820 -0.031 0.000 2.019 286 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 286 A C 1.850 179.420 177.584 -0.024 0.000 1.164 286 A CA 1.537 53.558 52.037 -0.026 0.000 0.644 286 A CB -0.420 18.565 19.000 -0.025 0.000 0.805 286 A HN 0.483 nan 8.150 nan 0.000 0.449 287 N N -0.972 117.713 118.700 -0.025 0.000 2.270 287 N HA 0.158 4.897 4.740 -0.000 0.000 0.198 287 N C 0.882 176.377 175.510 -0.025 0.000 1.117 287 N CA 0.807 53.843 53.050 -0.022 0.000 0.845 287 N CB 0.512 38.988 38.487 -0.020 0.000 0.980 287 N HN 0.598 nan 8.380 nan 0.000 0.486 288 G N 1.041 109.825 108.800 -0.027 0.000 2.149 288 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 288 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 288 G C 0.255 175.136 174.900 -0.031 0.000 1.018 288 G CA 0.109 45.192 45.100 -0.029 0.000 0.728 288 G HN 0.515 nan 8.290 nan 0.000 0.508 289 A N -0.242 122.560 122.820 -0.030 0.000 2.546 289 A HA 0.506 4.826 4.320 -0.000 0.000 0.243 289 A C 1.026 178.591 177.584 -0.032 0.000 1.063 289 A CA 1.123 53.143 52.037 -0.028 0.000 0.757 289 A CB 0.154 19.136 19.000 -0.031 0.000 0.991 289 A HN 0.603 nan 8.150 nan 0.000 0.503 290 E N 1.402 121.582 120.200 -0.033 0.000 2.463 290 E HA 0.368 4.717 4.350 -0.000 0.000 0.193 290 E C 0.739 177.312 176.600 -0.045 0.000 1.041 290 E CA 0.493 56.869 56.400 -0.040 0.000 0.879 290 E CB 0.329 30.002 29.700 -0.045 0.000 0.997 290 E HN 0.947 nan 8.360 nan 0.000 0.478 291 G N -0.257 108.519 108.800 -0.039 0.000 2.315 291 G HA2 0.184 4.143 3.960 -0.000 0.000 0.294 291 G HA3 0.184 4.143 3.960 -0.000 0.000 0.294 291 G C -1.661 173.222 174.900 -0.028 0.000 1.300 291 G CA -0.911 44.166 45.100 -0.039 0.000 0.843 291 G HN -0.056 nan 8.290 nan 0.000 0.527 292 V N 1.200 121.102 119.914 -0.019 0.000 2.357 292 V HA 0.579 4.699 4.120 -0.000 0.000 0.284 292 V C 1.282 177.393 176.094 0.028 0.000 1.018 292 V CA 0.546 62.844 62.300 -0.003 0.000 0.841 292 V CB 1.089 32.898 31.823 -0.023 0.000 0.991 292 V HN 1.388 nan 8.190 nan 0.000 0.437 293 G N 4.264 113.090 108.800 0.043 0.000 2.623 293 G HA2 0.208 4.168 3.960 -0.000 0.000 0.214 293 G HA3 0.208 4.168 3.960 -0.000 0.000 0.214 293 G C 0.041 175.004 174.900 0.105 0.000 1.138 293 G CA 0.443 45.581 45.100 0.063 0.000 0.794 293 G HN 0.538 nan 8.290 nan 0.000 0.535 294 L N -0.763 120.534 121.223 0.123 0.000 2.710 294 L HA 0.505 4.845 4.340 -0.000 0.000 0.262 294 L C -2.103 174.909 176.870 0.236 0.000 0.940 294 L CA -1.244 53.699 54.840 0.172 0.000 0.944 294 L CB 1.386 43.536 42.059 0.151 0.000 1.348 294 L HN 0.074 nan 8.230 nan 0.000 0.425 295 F N 5.725 125.727 119.950 0.086 0.000 2.332 295 F HA 0.566 5.093 4.527 -0.000 0.000 0.368 295 F C 0.248 176.146 175.800 0.163 0.000 1.110 295 F CA -0.938 57.128 58.000 0.111 0.000 1.087 295 F CB 0.665 39.731 39.000 0.110 0.000 1.235 295 F HN 0.519 nan 8.300 nan 0.000 0.470 296 R N 2.801 123.603 120.500 0.503 0.000 2.438 296 R HA 0.177 4.517 4.340 -0.000 0.000 0.287 296 R C 0.770 177.328 176.300 0.430 0.000 1.077 296 R CA 0.159 56.464 56.100 0.341 0.000 1.034 296 R CB 1.069 31.545 30.300 0.293 0.000 0.993 296 R HN 0.682 nan 8.270 nan 0.000 0.459 297 T N -2.222 112.515 114.554 0.304 0.000 3.084 297 T HA 0.105 4.455 4.350 -0.000 0.000 0.270 297 T C 0.813 175.694 174.700 0.302 0.000 1.008 297 T CA -0.358 61.920 62.100 0.297 0.000 0.900 297 T CB 0.282 69.253 68.868 0.172 0.000 1.084 297 T HN 0.393 nan 8.240 nan 0.000 0.538 298 E N 1.694 122.093 120.200 0.331 0.000 2.265 298 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 298 E C 1.326 178.118 176.600 0.320 0.000 0.996 298 E CA 1.122 57.695 56.400 0.288 0.000 0.832 298 E CB -0.782 29.041 29.700 0.205 0.000 0.756 298 E HN 0.893 nan 8.360 nan 0.000 0.491 299 F N -0.877 119.204 119.950 0.219 0.000 2.269 299 F HA -0.089 4.438 4.527 -0.000 0.000 0.301 299 F C 1.588 177.471 175.800 0.138 0.000 1.082 299 F CA 0.673 58.775 58.000 0.171 0.000 1.360 299 F CB -0.463 38.634 39.000 0.162 0.000 1.041 299 F HN -0.075 nan 8.300 nan 0.000 0.512 300 L N -1.296 119.533 121.223 -0.656 0.000 2.395 300 L HA 0.029 4.369 4.340 -0.000 0.000 0.218 300 L C 0.233 176.850 176.870 -0.422 0.000 1.130 300 L CA 0.289 54.713 54.840 -0.693 0.000 0.826 300 L CB -0.449 41.052 42.059 -0.930 0.000 0.941 300 L HN 0.162 nan 8.230 nan 0.000 0.451 304 R N -1.343 119.230 120.500 0.122 0.000 2.774 304 R HA 0.489 4.828 4.340 -0.000 0.000 0.279 304 R C -1.295 175.033 176.300 0.046 0.000 1.022 304 R CA -0.751 55.371 56.100 0.037 0.000 0.855 304 R CB 0.387 30.657 30.300 -0.049 0.000 1.279 304 R HN -0.274 nan 8.270 nan 0.000 0.485 305 N N 0.066 118.705 118.700 -0.102 0.000 2.328 305 N HA 0.174 4.913 4.740 -0.000 0.000 0.247 305 N C -1.105 174.147 175.510 -0.431 0.000 1.165 305 N CA 0.162 53.149 53.050 -0.105 0.000 0.873 305 N CB 1.117 39.601 38.487 -0.004 0.000 1.125 305 N HN 0.658 nan 8.380 nan 0.000 0.513 306 S N -1.230 113.896 115.700 -0.956 0.000 2.567 306 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 306 S C -0.609 173.440 174.600 -0.919 0.000 1.152 306 S CA -0.953 56.744 58.200 -0.838 0.000 0.835 306 S CB 1.326 64.325 63.200 -0.335 0.000 1.115 306 S HN 0.025 nan 8.310 nan 0.000 0.459 307 L N 2.216 123.185 121.223 -0.423 0.000 2.483 307 L HA 0.351 4.691 4.340 -0.000 0.000 0.276 307 L C -1.884 174.849 176.870 -0.230 0.000 1.213 307 L CA -1.409 53.346 54.840 -0.142 0.000 0.843 307 L CB 0.035 42.138 42.059 0.073 0.000 1.107 307 L HN 0.526 nan 8.230 nan 0.000 0.487 308 P HA 0.078 nan 4.420 nan 0.000 0.276 308 P C -0.518 176.652 177.300 -0.217 0.000 1.235 308 P CA -0.470 62.428 63.100 -0.336 0.000 0.772 308 P CB 1.135 32.498 31.700 -0.561 0.000 0.871 309 S N 1.259 116.866 115.700 -0.155 0.000 2.589 309 S HA 0.007 4.477 4.470 -0.000 0.000 0.265 309 S C 1.340 175.893 174.600 -0.079 0.000 1.342 309 S CA -0.259 57.886 58.200 -0.092 0.000 1.005 309 S CB 0.671 63.830 63.200 -0.070 0.000 0.909 309 S HN 0.601 nan 8.310 nan 0.000 0.555 310 E N 0.284 120.464 120.200 -0.034 0.000 2.118 310 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 310 E C 1.689 178.303 176.600 0.024 0.000 0.992 310 E CA 1.459 57.858 56.400 -0.002 0.000 0.804 310 E CB -0.139 29.560 29.700 -0.002 0.000 0.741 310 E HN 0.782 nan 8.360 nan 0.000 0.458 311 E N 0.837 121.045 120.200 0.013 0.000 2.047 311 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 311 E C 1.787 178.422 176.600 0.058 0.000 0.987 311 E CA 1.511 57.955 56.400 0.073 0.000 0.799 311 E CB -0.119 29.601 29.700 0.033 0.000 0.752 311 E HN 0.364 nan 8.360 nan 0.000 0.449 312 E N -0.125 120.050 120.200 -0.042 0.000 2.077 312 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 312 E C 2.012 178.488 176.600 -0.207 0.000 0.989 312 E CA 1.250 57.586 56.400 -0.107 0.000 0.800 312 E CB -0.005 29.612 29.700 -0.138 0.000 0.746 312 E HN 0.335 nan 8.360 nan 0.000 0.452 313 Q N -0.476 119.160 119.800 -0.272 0.000 2.083 313 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 313 Q C 2.095 177.682 176.000 -0.688 0.000 0.969 313 Q CA 1.319 56.767 55.803 -0.593 0.000 0.838 313 Q CB -0.272 28.200 28.738 -0.442 0.000 0.900 313 Q HN 0.345 nan 8.270 nan 0.000 0.436 314 F N 2.395 122.155 119.950 -0.317 0.000 2.091 314 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 314 F C 1.963 177.710 175.800 -0.089 0.000 1.103 314 F CA 1.490 59.431 58.000 -0.098 0.000 1.228 314 F CB -0.036 38.960 39.000 -0.007 0.000 0.984 314 F HN -0.030 nan 8.300 nan 0.000 0.477 315 E N 0.738 120.735 120.200 -0.338 0.000 2.077 315 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 315 E C 2.465 178.905 176.600 -0.267 0.000 0.989 315 E CA 1.250 57.414 56.400 -0.393 0.000 0.800 315 E CB -0.966 28.641 29.700 -0.155 0.000 0.746 315 E HN 0.517 nan 8.360 nan 0.000 0.452 316 A N 0.670 123.373 122.820 -0.195 0.000 1.898 316 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 316 A C 1.999 179.686 177.584 0.172 0.000 1.181 316 A CA 1.174 53.224 52.037 0.021 0.000 0.620 316 A CB -0.729 18.351 19.000 0.133 0.000 0.819 316 A HN 0.190 nan 8.150 nan 0.000 0.442 317 Y N 0.164 120.535 120.300 0.118 0.000 2.163 317 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 317 Y C 2.322 178.266 175.900 0.075 0.000 1.136 317 Y CA 1.180 59.386 58.100 0.177 0.000 1.147 317 Y CB -0.849 37.676 38.460 0.108 0.000 0.987 317 Y HN 0.398 nan 8.280 nan 0.000 0.509 318 K N 0.790 121.163 120.400 -0.045 0.000 2.026 318 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 318 K C 2.151 178.689 176.600 -0.104 0.000 1.048 318 K CA 1.789 57.956 56.287 -0.201 0.000 0.929 318 K CB -0.226 31.836 32.500 -0.731 0.000 0.713 318 K HN 0.385 nan 8.250 nan 0.000 0.439 319 E N 0.053 120.193 120.200 -0.100 0.000 2.065 319 E HA -0.227 4.122 4.350 -0.000 0.000 0.201 319 E C 1.814 178.413 176.600 -0.001 0.000 1.016 319 E CA 2.005 58.375 56.400 -0.050 0.000 0.818 319 E CB -0.007 29.673 29.700 -0.033 0.000 0.749 319 E HN 0.215 nan 8.360 nan 0.000 0.453 320 V N 0.292 120.246 119.914 0.067 0.000 2.358 320 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 320 V C 2.427 178.543 176.094 0.037 0.000 1.047 320 V CA 1.384 63.692 62.300 0.013 0.000 1.035 320 V CB -0.181 31.625 31.823 -0.029 0.000 0.658 320 V HN 0.221 nan 8.190 nan 0.000 0.452 321 V N -0.071 119.906 119.914 0.106 0.000 2.343 321 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 321 V C 2.400 178.538 176.094 0.073 0.000 1.051 321 V CA 2.133 64.498 62.300 0.109 0.000 1.036 321 V CB -0.618 31.305 31.823 0.166 0.000 0.654 321 V HN 0.619 nan 8.190 nan 0.000 0.451 322 E N -0.024 120.207 120.200 0.053 0.000 2.017 322 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 322 E C 1.211 177.820 176.600 0.015 0.000 0.997 322 E CA 0.837 57.260 56.400 0.037 0.000 0.804 322 E CB -0.082 29.615 29.700 -0.005 0.000 0.757 322 E HN 0.572 nan 8.360 nan 0.000 0.448 326 G N 0.180 108.991 108.800 0.018 0.000 2.241 326 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 326 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 326 G C 0.640 175.538 174.900 -0.002 0.000 0.998 326 G CA 0.240 45.347 45.100 0.011 0.000 0.621 326 G HN 0.755 nan 8.290 nan 0.000 0.519 327 R N 1.941 122.436 120.500 -0.009 0.000 2.590 327 R HA 0.394 4.734 4.340 -0.000 0.000 0.274 327 R C -2.168 174.120 176.300 -0.019 0.000 1.061 327 R CA -1.021 55.065 56.100 -0.024 0.000 1.081 327 R CB 0.307 30.590 30.300 -0.028 0.000 0.984 327 R HN 0.202 nan 8.270 nan 0.000 0.448 328 P HA -0.008 nan 4.420 nan 0.000 0.268 328 P C -0.703 176.590 177.300 -0.012 0.000 1.204 328 P CA 0.085 63.164 63.100 -0.034 0.000 0.768 328 P CB 0.735 32.381 31.700 -0.090 0.000 0.842 329 V N 4.271 124.201 119.914 0.026 0.000 2.376 329 V HA 0.209 4.329 4.120 -0.000 0.000 0.287 329 V C 0.331 176.477 176.094 0.086 0.000 1.015 329 V CA -0.219 62.123 62.300 0.071 0.000 0.834 329 V CB 1.547 33.440 31.823 0.118 0.000 1.001 329 V HN 0.475 nan 8.190 nan 0.000 0.428 330 T N 6.890 121.497 114.554 0.089 0.000 2.762 330 T HA 0.535 4.885 4.350 -0.000 0.000 0.303 330 T C 0.013 174.804 174.700 0.153 0.000 0.977 330 T CA 0.024 62.180 62.100 0.094 0.000 0.961 330 T CB 0.026 68.927 68.868 0.056 0.000 0.944 330 T HN 0.381 nan 8.240 nan 0.000 0.481 331 I N 3.317 123.943 120.570 0.094 0.000 2.315 331 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 331 I C 0.761 176.881 176.117 0.005 0.000 1.006 331 I CA -0.731 60.575 61.300 0.010 0.000 1.265 331 I CB 0.962 38.829 38.000 -0.221 0.000 1.387 331 I HN 0.300 nan 8.210 nan 0.000 0.475 332 R N 5.160 125.691 120.500 0.052 0.000 2.265 332 R HA 0.259 4.599 4.340 -0.000 0.000 0.314 332 R C 0.209 176.541 176.300 0.053 0.000 1.053 332 R CA -0.386 55.756 56.100 0.070 0.000 0.931 332 R CB 0.881 31.249 30.300 0.113 0.000 1.024 332 R HN 0.789 nan 8.270 nan 0.000 0.457 333 T N 1.680 116.295 114.554 0.101 0.000 2.748 333 T HA 0.025 4.375 4.350 -0.000 0.000 0.304 333 T C 0.540 175.290 174.700 0.083 0.000 1.041 333 T CA -0.882 61.313 62.100 0.158 0.000 1.033 333 T CB 0.469 69.568 68.868 0.385 0.000 0.995 333 T HN 0.457 nan 8.240 nan 0.000 0.536 334 L N 1.719 122.956 121.223 0.023 0.000 2.706 334 L HA 0.118 4.457 4.340 -0.000 0.000 0.282 334 L C 0.132 176.920 176.870 -0.137 0.000 1.219 334 L CA 0.809 55.550 54.840 -0.164 0.000 0.935 334 L CB -0.575 41.242 42.059 -0.403 0.000 1.204 334 L HN 0.859 nan 8.230 nan 0.000 0.491 335 D N 6.065 126.408 120.400 -0.095 0.000 2.613 335 D HA 0.314 4.953 4.640 -0.000 0.000 0.312 335 D C -0.925 175.348 176.300 -0.046 0.000 1.202 335 D CA -0.131 53.836 54.000 -0.054 0.000 0.825 335 D CB -0.042 40.768 40.800 0.017 0.000 1.113 335 D HN 0.513 nan 8.370 nan 0.000 0.502 336 I N 0.695 121.203 120.570 -0.104 0.000 2.730 336 I HA 0.714 4.884 4.170 -0.000 0.000 0.298 336 I C -0.037 176.029 176.117 -0.085 0.000 1.089 336 I CA -0.700 60.556 61.300 -0.074 0.000 1.041 336 I CB 2.160 40.095 38.000 -0.108 0.000 1.235 336 I HN 0.262 nan 8.210 nan 0.000 0.423 337 G N 2.591 111.377 108.800 -0.024 0.000 2.816 337 G HA2 0.444 4.404 3.960 -0.000 0.000 0.288 337 G HA3 0.444 4.404 3.960 -0.000 0.000 0.288 337 G C 0.515 175.422 174.900 0.012 0.000 1.334 337 G CA -0.228 44.867 45.100 -0.007 0.000 0.978 337 G HN 0.741 nan 8.290 nan 0.000 0.493 338 G N -0.350 108.471 108.800 0.035 0.000 2.776 338 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.209 338 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.209 338 G C 1.118 176.038 174.900 0.033 0.000 1.145 338 G CA 1.255 46.374 45.100 0.031 0.000 0.791 338 G HN 0.706 nan 8.290 nan 0.000 0.530 339 D N 0.500 120.930 120.400 0.050 0.000 2.218 339 D HA -0.084 4.555 4.640 -0.000 0.000 0.204 339 D C 0.428 176.746 176.300 0.030 0.000 0.976 339 D CA 0.633 54.660 54.000 0.045 0.000 0.853 339 D CB 0.036 40.874 40.800 0.064 0.000 0.939 339 D HN 0.037 nan 8.370 nan 0.000 0.481 340 K N 1.924 122.339 120.400 0.026 0.000 2.267 340 K HA 0.211 4.531 4.320 -0.000 0.000 0.282 340 K C -0.147 176.458 176.600 0.008 0.000 1.078 340 K CA -0.199 56.101 56.287 0.021 0.000 0.903 340 K CB 1.164 33.679 32.500 0.025 0.000 1.111 340 K HN 0.246 nan 8.250 nan 0.000 0.475 341 E N 3.397 123.605 120.200 0.014 0.000 1.881 341 E HA 0.016 4.365 4.350 -0.000 0.000 0.264 341 E C -0.456 176.147 176.600 0.004 0.000 1.243 341 E CA -0.199 56.205 56.400 0.007 0.000 0.965 341 E CB 0.133 29.842 29.700 0.016 0.000 1.055 341 E HN 0.049 nan 8.360 nan 0.000 0.412 342 L N 5.257 126.454 121.223 -0.043 0.000 2.387 342 L HA 0.243 4.583 4.340 -0.000 0.000 0.259 342 L C -1.775 174.991 176.870 -0.173 0.000 1.050 342 L CA -2.288 52.495 54.840 -0.094 0.000 0.922 342 L CB 1.099 43.040 42.059 -0.196 0.000 1.280 342 L HN 0.202 nan 8.230 nan 0.000 0.449 343 P HA -0.240 nan 4.420 nan 0.000 0.217 343 P C 1.309 178.604 177.300 -0.009 0.000 1.148 343 P CA 1.543 64.639 63.100 -0.007 0.000 0.834 343 P CB 0.000 31.735 31.700 0.058 0.000 0.783 344 Y N -1.975 118.351 120.300 0.044 0.000 2.509 344 Y HA 0.055 4.604 4.550 -0.000 0.000 0.293 344 Y C 1.726 177.658 175.900 0.054 0.000 1.133 344 Y CA 0.470 58.596 58.100 0.045 0.000 1.283 344 Y CB -1.560 36.926 38.460 0.043 0.000 1.001 344 Y HN -0.138 nan 8.280 nan 0.000 0.555 345 L N 0.707 121.615 121.223 -0.526 0.000 2.552 345 L HA -0.013 4.327 4.340 -0.000 0.000 0.227 345 L C 0.494 177.315 176.870 -0.082 0.000 1.146 345 L CA 0.854 55.512 54.840 -0.304 0.000 0.858 345 L CB -0.841 40.980 42.059 -0.397 0.000 0.969 345 L HN 0.340 nan 8.230 nan 0.000 0.451 349 K N 1.727 122.120 120.400 -0.011 0.000 2.339 349 K HA 0.456 4.775 4.320 -0.000 0.000 0.286 349 K C -0.417 176.184 176.600 0.002 0.000 1.050 349 K CA -0.195 56.093 56.287 0.000 0.000 0.956 349 K CB 1.545 34.043 32.500 -0.003 0.000 0.990 349 K HN 0.434 nan 8.250 nan 0.000 0.475 353 P HA -0.135 nan 4.420 nan 0.000 0.218 353 P C 1.357 178.778 177.300 0.202 0.000 1.146 353 P CA 0.810 63.991 63.100 0.134 0.000 0.813 353 P CB 0.137 31.904 31.700 0.111 0.000 0.778 354 F N 0.208 120.203 119.950 0.076 0.000 2.502 354 F HA 0.055 4.582 4.527 -0.001 0.000 0.298 354 F C 1.709 177.635 175.800 0.210 0.000 1.111 354 F CA 0.838 58.918 58.000 0.134 0.000 1.445 354 F CB -0.384 38.674 39.000 0.097 0.000 1.081 354 F HN -0.235 nan 8.300 nan 0.000 0.558 355 L N -0.949 120.377 121.223 0.172 0.000 2.818 355 L HA 0.350 4.689 4.340 -0.000 0.000 0.243 355 L C 1.200 178.070 176.870 -0.000 0.000 1.185 355 L CA -0.008 54.858 54.840 0.042 0.000 0.988 355 L CB -0.432 41.674 42.059 0.080 0.000 1.292 355 L HN 0.117 nan 8.230 nan 0.000 0.519 356 G N -1.340 107.474 108.800 0.024 0.000 3.175 356 G HA2 0.091 4.051 3.960 -0.000 0.000 0.153 356 G HA3 0.091 4.051 3.960 -0.000 0.000 0.153 356 G C -1.380 173.553 174.900 0.055 0.000 1.216 356 G CA -0.300 44.829 45.100 0.048 0.000 0.943 356 G HN -0.043 nan 8.290 nan 0.000 0.611 357 Y N 2.582 122.850 120.300 -0.054 0.000 2.691 357 Y HA 0.517 5.067 4.550 -0.000 0.000 0.338 357 Y C 0.726 176.580 175.900 -0.076 0.000 1.148 357 Y CA -0.847 57.211 58.100 -0.071 0.000 1.430 357 Y CB -0.610 37.814 38.460 -0.059 0.000 1.303 357 Y HN 0.462 nan 8.280 nan 0.000 0.499 358 R N 3.297 123.644 120.500 -0.256 0.000 2.739 358 R HA 0.854 5.194 4.340 -0.000 0.000 0.271 358 R C 0.053 176.184 176.300 -0.281 0.000 1.010 358 R CA -0.385 55.572 56.100 -0.237 0.000 0.897 358 R CB 0.848 31.085 30.300 -0.105 0.000 1.236 358 R HN 0.623 nan 8.270 nan 0.000 0.466 359 A N 1.147 123.815 122.820 -0.253 0.000 5.391 359 A HA -0.355 3.965 4.320 -0.000 0.000 0.315 359 A C 1.145 178.532 177.584 -0.328 0.000 1.874 359 A CA 1.236 53.130 52.037 -0.238 0.000 0.714 359 A CB -1.804 17.104 19.000 -0.153 0.000 1.335 359 A HN 0.968 nan 8.150 nan 0.000 0.382 360 I N 1.167 121.557 120.570 -0.299 0.000 2.423 360 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 360 I C 2.492 178.346 176.117 -0.438 0.000 1.151 360 I CA 2.506 63.559 61.300 -0.411 0.000 1.421 360 I CB -0.410 37.401 38.000 -0.315 0.000 1.079 360 I HN 0.509 nan 8.210 nan 0.000 0.431 361 R N -0.547 119.732 120.500 -0.368 0.000 2.092 361 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 361 R C 2.162 178.148 176.300 -0.523 0.000 1.119 361 R CA 1.552 57.440 56.100 -0.354 0.000 0.970 361 R CB -0.641 29.495 30.300 -0.274 0.000 0.864 361 R HN 0.348 nan 8.270 nan 0.000 0.440 362 L N 0.303 121.105 121.223 -0.701 0.000 2.109 362 L HA -0.087 4.252 4.340 -0.000 0.000 0.207 362 L C 1.946 178.533 176.870 -0.472 0.000 1.086 362 L CA 1.595 55.919 54.840 -0.860 0.000 0.760 362 L CB -0.331 41.305 42.059 -0.706 0.000 0.910 362 L HN 0.118 nan 8.230 nan 0.000 0.437 363 C N -0.523 118.480 119.300 -0.496 0.000 2.440 363 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 363 C C 2.705 177.425 174.990 -0.450 0.000 1.295 363 C CA 0.625 59.315 59.018 -0.547 0.000 1.738 363 C CB -0.997 26.071 27.740 -1.121 0.000 1.987 363 C HN 0.584 nan 8.230 nan 0.000 0.492 364 L N 0.546 121.504 121.223 -0.442 0.000 2.141 364 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 364 L C 2.073 178.883 176.870 -0.100 0.000 1.094 364 L CA 1.722 56.420 54.840 -0.235 0.000 0.763 364 L CB -0.580 41.345 42.059 -0.223 0.000 0.908 364 L HN 0.333 nan 8.230 nan 0.000 0.437 365 D N -0.088 120.256 120.400 -0.093 0.000 2.323 365 D HA -0.055 4.584 4.640 -0.000 0.000 0.209 365 D C 0.670 176.997 176.300 0.046 0.000 0.973 365 D CA 0.491 54.509 54.000 0.031 0.000 0.874 365 D CB 0.378 41.301 40.800 0.205 0.000 0.930 365 D HN 0.057 nan 8.370 nan 0.000 0.521 366 R N -0.041 120.462 120.500 0.005 0.000 2.629 366 R HA 0.218 4.558 4.340 -0.000 0.000 0.277 366 R C -1.960 174.383 176.300 0.070 0.000 1.637 366 R CA -1.103 55.024 56.100 0.045 0.000 1.663 366 R CB 1.443 31.772 30.300 0.047 0.000 1.228 366 R HN 0.083 nan 8.270 nan 0.000 0.632 367 P HA -0.219 nan 4.420 nan 0.000 0.221 367 P C 0.362 177.750 177.300 0.148 0.000 1.145 367 P CA 1.270 64.464 63.100 0.156 0.000 0.795 367 P CB 0.334 32.099 31.700 0.108 0.000 0.775 368 D N 0.687 121.149 120.400 0.103 0.000 2.123 368 D HA -0.179 4.460 4.640 -0.000 0.000 0.196 368 D C 2.082 178.453 176.300 0.119 0.000 0.992 368 D CA 1.040 55.094 54.000 0.090 0.000 0.833 368 D CB -1.166 39.677 40.800 0.072 0.000 0.954 368 D HN 0.238 nan 8.370 nan 0.000 0.455 369 I N -0.461 120.198 120.570 0.149 0.000 2.252 369 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 369 I C 2.421 178.695 176.117 0.261 0.000 1.102 369 I CA 0.699 62.115 61.300 0.193 0.000 1.385 369 I CB -0.291 37.814 38.000 0.174 0.000 1.064 369 I HN -0.141 nan 8.210 nan 0.000 0.414 370 F N 2.234 122.209 119.950 0.041 0.000 2.102 370 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 370 F C 2.399 178.226 175.800 0.045 0.000 1.105 370 F CA 1.637 59.654 58.000 0.029 0.000 1.239 370 F CB -0.532 38.456 39.000 -0.019 0.000 0.991 370 F HN -0.101 nan 8.300 nan 0.000 0.474 371 K N -0.699 119.722 120.400 0.035 0.000 2.032 371 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 371 K C 1.942 178.524 176.600 -0.031 0.000 1.048 371 K CA 2.149 58.388 56.287 -0.079 0.000 0.927 371 K CB -0.716 31.765 32.500 -0.032 0.000 0.712 371 K HN 0.229 nan 8.250 nan 0.000 0.441 372 T N 1.193 115.773 114.554 0.043 0.000 2.720 372 T HA -0.246 4.103 4.350 -0.000 0.000 0.268 372 T C 1.922 176.674 174.700 0.087 0.000 1.037 372 T CA 1.626 63.760 62.100 0.056 0.000 1.144 372 T CB -0.166 68.749 68.868 0.079 0.000 0.864 372 T HN 0.360 nan 8.240 nan 0.000 0.444 373 Q N 0.229 120.112 119.800 0.139 0.000 2.079 373 Q HA 0.004 4.343 4.340 -0.000 0.000 0.200 373 Q C 2.270 178.335 176.000 0.109 0.000 0.974 373 Q CA 1.004 56.930 55.803 0.204 0.000 0.840 373 Q CB -0.230 28.689 28.738 0.302 0.000 0.898 373 Q HN 0.490 nan 8.270 nan 0.000 0.430 374 L N -0.022 121.168 121.223 -0.056 0.000 2.093 374 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 374 L C 2.618 179.449 176.870 -0.065 0.000 1.085 374 L CA 1.091 55.849 54.840 -0.137 0.000 0.755 374 L CB -0.328 41.529 42.059 -0.337 0.000 0.904 374 L HN 0.188 nan 8.230 nan 0.000 0.435 375 R N -0.033 120.443 120.500 -0.041 0.000 2.075 375 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 375 R C 2.462 178.806 176.300 0.074 0.000 1.126 375 R CA 1.253 57.341 56.100 -0.021 0.000 0.963 375 R CB -0.431 29.852 30.300 -0.030 0.000 0.858 375 R HN 0.332 nan 8.270 nan 0.000 0.435 376 A N 1.162 124.080 122.820 0.164 0.000 1.933 376 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 376 A C 2.120 179.995 177.584 0.486 0.000 1.175 376 A CA 1.167 53.411 52.037 0.344 0.000 0.628 376 A CB -0.405 18.813 19.000 0.363 0.000 0.814 376 A HN 0.169 nan 8.150 nan 0.000 0.444 377 I N -0.541 120.208 120.570 0.298 0.000 2.202 377 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 377 I C 2.397 178.609 176.117 0.158 0.000 1.091 377 I CA 1.018 62.386 61.300 0.114 0.000 1.368 377 I CB -0.335 37.598 38.000 -0.113 0.000 1.058 377 I HN 0.281 nan 8.210 nan 0.000 0.410 378 L N 0.226 121.506 121.223 0.096 0.000 2.042 378 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 378 L C 2.782 179.783 176.870 0.219 0.000 1.076 378 L CA 1.505 56.401 54.840 0.093 0.000 0.749 378 L CB -0.571 41.431 42.059 -0.094 0.000 0.893 378 L HN 0.169 nan 8.230 nan 0.000 0.432 379 R N -0.310 120.330 120.500 0.232 0.000 2.105 379 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 379 R C 2.341 178.998 176.300 0.595 0.000 1.135 379 R CA 1.393 57.671 56.100 0.296 0.000 0.967 379 R CB -0.453 29.873 30.300 0.044 0.000 0.861 379 R HN 0.376 nan 8.270 nan 0.000 0.442 380 A N 0.784 123.987 122.820 0.639 0.000 2.014 380 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 380 A C 2.065 179.913 177.584 0.441 0.000 1.163 380 A CA 1.494 53.895 52.037 0.607 0.000 0.652 380 A CB -0.369 18.897 19.000 0.443 0.000 0.808 380 A HN 0.427 nan 8.150 nan 0.000 0.449 381 S N -0.127 115.753 115.700 0.300 0.000 2.507 381 S HA 0.140 4.610 4.470 -0.000 0.000 0.235 381 S C 1.770 176.443 174.600 0.122 0.000 0.988 381 S CA 0.941 59.258 58.200 0.196 0.000 0.944 381 S CB -0.417 62.882 63.200 0.164 0.000 0.762 381 S HN 0.786 nan 8.310 nan 0.000 0.526 382 A N 0.341 123.206 122.820 0.076 0.000 2.066 382 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 382 A C 1.344 178.696 177.584 -0.387 0.000 1.157 382 A CA 0.636 52.538 52.037 -0.225 0.000 0.670 382 A CB -0.678 18.075 19.000 -0.412 0.000 0.804 382 A HN 0.681 nan 8.150 nan 0.000 0.453 383 Y N -0.992 119.381 120.300 0.122 0.000 2.485 383 Y HA 0.452 5.001 4.550 -0.001 0.000 0.260 383 Y C 1.313 177.253 175.900 0.067 0.000 1.173 383 Y CA 0.116 58.271 58.100 0.092 0.000 1.252 383 Y CB 0.321 38.840 38.460 0.098 0.000 1.123 383 Y HN 0.391 nan 8.280 nan 0.000 0.524 384 G N -0.197 108.691 108.800 0.147 0.000 2.356 384 G HA2 0.017 3.977 3.960 -0.000 0.000 0.281 384 G HA3 0.017 3.977 3.960 -0.000 0.000 0.281 384 G C -1.815 173.133 174.900 0.081 0.000 1.246 384 G CA -1.009 44.155 45.100 0.108 0.000 0.889 384 G HN -0.086 nan 8.290 nan 0.000 0.486 385 N N 0.463 119.203 118.700 0.066 0.000 2.699 385 N HA 0.528 5.268 4.740 -0.000 0.000 0.232 385 N C -0.775 174.770 175.510 0.058 0.000 1.027 385 N CA -0.135 52.944 53.050 0.047 0.000 0.920 385 N CB 1.066 39.565 38.487 0.020 0.000 1.148 385 N HN 0.399 nan 8.380 nan 0.000 0.509 386 V N 2.912 122.870 119.914 0.074 0.000 2.513 386 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 386 V C 0.032 176.170 176.094 0.074 0.000 1.035 386 V CA -0.714 61.634 62.300 0.080 0.000 0.889 386 V CB 1.807 33.690 31.823 0.099 0.000 0.988 386 V HN 0.491 nan 8.190 nan 0.000 0.440 387 Q N 2.906 122.748 119.800 0.071 0.000 2.387 387 Q HA 0.709 5.049 4.340 -0.000 0.000 0.273 387 Q C -1.072 174.993 176.000 0.108 0.000 1.089 387 Q CA -0.671 55.203 55.803 0.118 0.000 0.824 387 Q CB 3.134 31.914 28.738 0.071 0.000 1.367 387 Q HN 0.606 nan 8.270 nan 0.000 0.443 394 S N 2.938 118.582 115.700 -0.093 0.000 2.505 394 S HA 0.295 4.765 4.470 -0.000 0.000 0.216 394 S C 0.420 174.982 174.600 -0.064 0.000 1.018 394 S CA 0.561 58.703 58.200 -0.097 0.000 0.911 394 S CB 0.464 63.588 63.200 -0.127 0.000 0.818 394 S HN 0.889 nan 8.310 nan 0.000 0.497 395 S N -0.809 114.860 115.700 -0.052 0.000 2.565 395 S HA 0.503 4.973 4.470 -0.000 0.000 0.269 395 S C 0.263 174.846 174.600 -0.028 0.000 1.153 395 S CA -0.103 58.075 58.200 -0.037 0.000 0.835 395 S CB 1.075 64.247 63.200 -0.047 0.000 1.122 395 S HN 0.344 nan 8.310 nan 0.000 0.462 396 V N 1.538 121.442 119.914 -0.016 0.000 2.720 396 V HA -0.078 4.041 4.120 -0.000 0.000 0.256 396 V C 2.033 178.110 176.094 -0.028 0.000 1.082 396 V CA 2.556 64.847 62.300 -0.015 0.000 1.101 396 V CB -1.067 30.753 31.823 -0.006 0.000 0.693 396 V HN 0.940 nan 8.190 nan 0.000 0.479 397 E N 0.226 120.405 120.200 -0.034 0.000 2.110 397 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 397 E C 2.087 178.653 176.600 -0.058 0.000 0.988 397 E CA 1.754 58.130 56.400 -0.040 0.000 0.804 397 E CB -0.177 29.500 29.700 -0.039 0.000 0.745 397 E HN 0.745 nan 8.360 nan 0.000 0.458 398 E N 0.028 120.185 120.200 -0.072 0.000 2.106 398 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 398 E C 2.050 178.571 176.600 -0.132 0.000 0.984 398 E CA 1.007 57.342 56.400 -0.109 0.000 0.806 398 E CB 0.028 29.654 29.700 -0.124 0.000 0.750 398 E HN 0.059 nan 8.360 nan 0.000 0.458 399 V N 1.333 121.196 119.914 -0.085 0.000 2.343 399 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 399 V C 2.199 178.261 176.094 -0.053 0.000 1.051 399 V CA 1.824 64.091 62.300 -0.055 0.000 1.036 399 V CB -0.476 31.349 31.823 0.002 0.000 0.654 399 V HN 0.191 nan 8.190 nan 0.000 0.451 400 R N -0.093 120.380 120.500 -0.045 0.000 2.081 400 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 400 R C 2.439 178.714 176.300 -0.042 0.000 1.131 400 R CA 1.223 57.304 56.100 -0.032 0.000 0.960 400 R CB -0.329 29.955 30.300 -0.027 0.000 0.856 400 R HN 0.336 nan 8.270 nan 0.000 0.436 401 K N 0.776 121.139 120.400 -0.063 0.000 2.026 401 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 401 K C 2.002 178.567 176.600 -0.059 0.000 1.048 401 K CA 1.712 57.963 56.287 -0.059 0.000 0.929 401 K CB -0.792 31.665 32.500 -0.072 0.000 0.713 401 K HN 0.173 nan 8.250 nan 0.000 0.439 402 A N 1.706 124.445 122.820 -0.136 0.000 1.883 402 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 402 A C 1.928 179.471 177.584 -0.067 0.000 1.186 402 A CA 1.967 53.912 52.037 -0.153 0.000 0.624 402 A CB -0.601 17.944 19.000 -0.759 0.000 0.822 402 A HN 0.292 nan 8.150 nan 0.000 0.444 403 N N 0.379 119.064 118.700 -0.026 0.000 2.244 403 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 403 N C 2.069 177.581 175.510 0.003 0.000 1.016 403 N CA 1.681 54.759 53.050 0.048 0.000 0.866 403 N CB -0.464 38.062 38.487 0.064 0.000 0.980 403 N HN 0.668 nan 8.380 nan 0.000 0.430 404 S N 0.663 116.357 115.700 -0.010 0.000 2.382 404 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 404 S C 2.043 176.629 174.600 -0.023 0.000 1.027 404 S CA 0.683 58.875 58.200 -0.014 0.000 0.991 404 S CB -0.589 62.603 63.200 -0.012 0.000 0.823 404 S HN 0.272 nan 8.310 nan 0.000 0.469 405 I N 0.885 121.442 120.570 -0.022 0.000 2.252 405 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 405 I C 2.528 178.572 176.117 -0.122 0.000 1.102 405 I CA 0.984 62.255 61.300 -0.049 0.000 1.385 405 I CB -0.439 37.565 38.000 0.007 0.000 1.064 405 I HN 0.297 nan 8.210 nan 0.000 0.414 406 L N 0.891 122.037 121.223 -0.128 0.000 2.083 406 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 406 L C 2.455 179.254 176.870 -0.118 0.000 1.083 406 L CA 1.919 56.675 54.840 -0.141 0.000 0.752 406 L CB -0.614 41.417 42.059 -0.046 0.000 0.899 406 L HN 0.146 nan 8.230 nan 0.000 0.433 407 E N -0.225 119.933 120.200 -0.070 0.000 2.106 407 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 407 E C 1.988 178.549 176.600 -0.065 0.000 0.984 407 E CA 1.247 57.613 56.400 -0.057 0.000 0.806 407 E CB -0.206 29.481 29.700 -0.022 0.000 0.750 407 E HN 0.730 nan 8.360 nan 0.000 0.458 408 E N 1.039 121.202 120.200 -0.062 0.000 2.058 408 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 408 E C 2.117 178.669 176.600 -0.079 0.000 0.997 408 E CA 1.526 57.893 56.400 -0.055 0.000 0.801 408 E CB 0.104 29.778 29.700 -0.043 0.000 0.746 408 E HN 0.007 nan 8.360 nan 0.000 0.450 409 V N 1.448 121.291 119.914 -0.118 0.000 2.343 409 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 409 V C 2.376 178.350 176.094 -0.200 0.000 1.051 409 V CA 2.169 64.380 62.300 -0.147 0.000 1.036 409 V CB -0.503 31.212 31.823 -0.180 0.000 0.654 409 V HN 0.264 nan 8.190 nan 0.000 0.451 410 K N 0.341 120.581 120.400 -0.267 0.000 2.103 410 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 410 K C 2.261 178.795 176.600 -0.110 0.000 1.048 410 K CA 1.578 57.624 56.287 -0.401 0.000 0.930 410 K CB -0.405 31.895 32.500 -0.332 0.000 0.716 410 K HN 0.497 nan 8.250 nan 0.000 0.444 411 A N 1.481 124.270 122.820 -0.052 0.000 1.968 411 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 411 A C 1.847 179.433 177.584 0.003 0.000 1.169 411 A CA 1.269 53.309 52.037 0.004 0.000 0.638 411 A CB -0.262 18.738 19.000 -0.000 0.000 0.812 411 A HN 0.292 nan 8.150 nan 0.000 0.446 412 E N 0.123 120.308 120.200 -0.025 0.000 2.051 412 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 412 E C 1.895 178.496 176.600 0.003 0.000 0.991 412 E CA 1.228 57.618 56.400 -0.016 0.000 0.799 412 E CB -0.334 29.347 29.700 -0.032 0.000 0.748 412 E HN 0.609 nan 8.360 nan 0.000 0.449 413 L N 1.309 122.530 121.223 -0.002 0.000 2.079 413 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 413 L C 1.981 178.928 176.870 0.129 0.000 1.081 413 L CA 0.944 55.819 54.840 0.060 0.000 0.752 413 L CB -0.479 41.620 42.059 0.065 0.000 0.896 413 L HN 0.114 nan 8.230 nan 0.000 0.433 414 D N 0.004 120.498 120.400 0.157 0.000 2.117 414 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 414 D C 2.352 178.688 176.300 0.060 0.000 0.987 414 D CA 1.099 55.175 54.000 0.127 0.000 0.829 414 D CB -0.106 40.770 40.800 0.127 0.000 0.961 414 D HN 0.233 nan 8.370 nan 0.000 0.460 415 R N 0.462 120.987 120.500 0.042 0.000 2.081 415 R HA -0.074 4.265 4.340 -0.000 0.000 0.235 415 R C 1.913 178.223 176.300 0.018 0.000 1.131 415 R CA 0.988 57.102 56.100 0.023 0.000 0.960 415 R CB -0.049 30.259 30.300 0.013 0.000 0.856 415 R HN 0.282 nan 8.270 nan 0.000 0.436 416 E N -0.935 119.277 120.200 0.020 0.000 2.481 416 E HA 0.035 4.384 4.350 -0.000 0.000 0.195 416 E C 0.751 177.359 176.600 0.014 0.000 1.047 416 E CA 0.384 56.791 56.400 0.012 0.000 0.867 416 E CB 0.451 30.154 29.700 0.006 0.000 0.858 416 E HN 0.533 nan 8.360 nan 0.000 0.513 417 G N 1.115 109.929 108.800 0.022 0.000 2.153 417 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 417 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 417 G C 0.248 175.158 174.900 0.016 0.000 0.994 417 G CA 0.237 45.345 45.100 0.014 0.000 0.698 417 G HN 0.164 nan 8.290 nan 0.000 0.521 418 V N 1.449 121.386 119.914 0.038 0.000 2.461 418 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 418 V C 0.608 176.753 176.094 0.085 0.000 1.047 418 V CA -0.926 61.402 62.300 0.047 0.000 0.955 418 V CB 1.520 33.367 31.823 0.040 0.000 0.988 418 V HN 0.208 nan 8.190 nan 0.000 0.471 419 K N 4.735 125.152 120.400 0.028 0.000 2.270 419 K HA 0.471 4.791 4.320 -0.000 0.000 0.276 419 K C -0.590 176.055 176.600 0.075 0.000 1.023 419 K CA -0.014 56.250 56.287 -0.039 0.000 0.955 419 K CB 1.020 33.456 32.500 -0.107 0.000 0.975 419 K HN 0.780 nan 8.250 nan 0.000 0.471 420 Y N -2.545 117.736 120.300 -0.032 0.000 2.670 420 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 420 Y C -0.839 175.052 175.900 -0.016 0.000 1.185 420 Y CA -1.653 56.442 58.100 -0.009 0.000 1.053 420 Y CB 0.811 39.277 38.460 0.009 0.000 1.298 420 Y HN 0.406 nan 8.280 nan 0.000 0.459 421 D N 1.683 122.171 120.400 0.147 0.000 2.359 421 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 421 D C 0.347 176.719 176.300 0.121 0.000 1.264 421 D CA 0.049 54.081 54.000 0.054 0.000 0.911 421 D CB 1.022 41.872 40.800 0.084 0.000 1.056 421 D HN 0.666 nan 8.370 nan 0.000 0.499 422 K N 2.139 122.496 120.400 -0.071 0.000 2.281 422 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 422 K C 0.589 177.245 176.600 0.093 0.000 1.046 422 K CA 0.796 57.096 56.287 0.022 0.000 0.938 422 K CB 0.360 32.791 32.500 -0.116 0.000 0.737 422 K HN 0.423 nan 8.250 nan 0.000 0.458 423 E N 0.787 121.024 120.200 0.060 0.000 2.451 423 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 423 E C 0.215 176.863 176.600 0.080 0.000 1.027 423 E CA -0.196 56.241 56.400 0.061 0.000 0.914 423 E CB -0.093 29.629 29.700 0.038 0.000 1.054 423 E HN 0.327 nan 8.360 nan 0.000 0.461 424 I N 1.961 122.595 120.570 0.105 0.000 2.741 424 I HA -0.124 4.046 4.170 -0.000 0.000 0.288 424 I C 0.191 176.364 176.117 0.093 0.000 1.192 424 I CA 0.353 61.715 61.300 0.103 0.000 1.426 424 I CB 0.389 38.458 38.000 0.114 0.000 1.367 424 I HN -0.225 nan 8.210 nan 0.000 0.563 425 K N 6.312 126.785 120.400 0.122 0.000 2.249 425 K HA 0.420 4.740 4.320 -0.000 0.000 0.280 425 K C -1.120 175.585 176.600 0.174 0.000 1.033 425 K CA -0.487 55.905 56.287 0.176 0.000 0.946 425 K CB 1.462 34.129 32.500 0.278 0.000 1.005 425 K HN 0.401 nan 8.250 nan 0.000 0.469 426 V N 2.220 122.153 119.914 0.033 0.000 2.482 426 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 426 V C 0.306 176.049 176.094 -0.585 0.000 1.026 426 V CA -0.794 61.374 62.300 -0.221 0.000 0.856 426 V CB 1.487 33.185 31.823 -0.208 0.000 1.001 426 V HN 1.014 nan 8.190 nan 0.000 0.424 427 G N 3.845 111.942 108.800 -1.172 0.000 3.251 427 G HA2 0.935 4.895 3.960 -0.000 0.000 0.248 427 G HA3 0.935 4.895 3.960 -0.000 0.000 0.248 427 G C -0.893 173.457 174.900 -0.917 0.000 1.320 427 G CA -0.529 43.583 45.100 -1.646 0.000 0.982 427 G HN 0.883 nan 8.290 nan 0.000 0.575 431 E N 4.005 124.249 120.200 0.074 0.000 2.701 431 E HA 0.374 4.723 4.350 -0.000 0.000 0.201 431 E C 0.292 177.000 176.600 0.180 0.000 0.961 431 E CA -0.439 56.048 56.400 0.144 0.000 1.659 431 E CB 0.822 30.634 29.700 0.187 0.000 1.970 431 E HN 0.533 nan 8.360 nan 0.000 1.021 432 I N 3.723 124.296 120.570 0.005 0.000 2.416 432 I HA 0.104 4.273 4.170 -0.000 0.000 0.288 432 I C -1.681 174.400 176.117 -0.060 0.000 1.051 432 I CA -2.095 59.118 61.300 -0.144 0.000 1.375 432 I CB 0.986 38.843 38.000 -0.239 0.000 1.407 432 I HN -0.072 nan 8.210 nan 0.000 0.516 433 P HA -0.205 nan 4.420 nan 0.000 0.216 433 P C 1.592 178.862 177.300 -0.051 0.000 1.150 433 P CA 1.339 64.422 63.100 -0.027 0.000 0.843 433 P CB 0.069 31.762 31.700 -0.012 0.000 0.787 434 S N -0.417 115.244 115.700 -0.066 0.000 2.400 434 S HA -0.152 4.317 4.470 -0.000 0.000 0.232 434 S C 2.083 176.653 174.600 -0.051 0.000 1.025 434 S CA 1.207 59.372 58.200 -0.059 0.000 0.993 434 S CB -1.423 61.737 63.200 -0.066 0.000 0.808 434 S HN 0.152 nan 8.310 nan 0.000 0.478 435 A N 1.773 124.563 122.820 -0.050 0.000 1.972 435 A HA 0.336 4.655 4.320 -0.000 0.000 0.219 435 A C 2.478 180.014 177.584 -0.081 0.000 1.169 435 A CA 1.629 53.648 52.037 -0.029 0.000 0.635 435 A CB -1.264 17.737 19.000 0.001 0.000 0.810 435 A HN 0.861 nan 8.150 nan 0.000 0.446 436 A N -0.734 122.025 122.820 -0.103 0.000 1.898 436 A HA 0.138 4.457 4.320 -0.000 0.000 0.214 436 A C 2.115 179.625 177.584 -0.124 0.000 1.183 436 A CA 1.361 53.304 52.037 -0.156 0.000 0.622 436 A CB -0.699 18.230 19.000 -0.118 0.000 0.824 436 A HN 0.357 nan 8.150 nan 0.000 0.444 437 V N 0.821 120.687 119.914 -0.080 0.000 2.490 437 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 437 V C 2.180 178.242 176.094 -0.054 0.000 1.061 437 V CA 2.072 64.336 62.300 -0.061 0.000 1.064 437 V CB -1.086 30.710 31.823 -0.045 0.000 0.670 437 V HN 0.780 nan 8.190 nan 0.000 0.461 438 T N -2.520 112.004 114.554 -0.050 0.000 3.243 438 T HA 0.484 4.834 4.350 -0.000 0.000 0.264 438 T C 1.383 176.073 174.700 -0.015 0.000 1.000 438 T CA 0.455 62.538 62.100 -0.027 0.000 0.901 438 T CB 0.631 69.492 68.868 -0.012 0.000 1.083 438 T HN 0.312 nan 8.240 nan 0.000 0.559 439 A N 2.709 125.482 122.820 -0.078 0.000 2.070 439 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 439 A C 2.248 179.865 177.584 0.056 0.000 1.159 439 A CA 1.448 53.421 52.037 -0.107 0.000 0.656 439 A CB -0.479 18.260 19.000 -0.435 0.000 0.800 439 A HN 0.748 nan 8.150 nan 0.000 0.453 440 D N 0.366 120.775 120.400 0.015 0.000 2.144 440 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 440 D C 1.774 178.112 176.300 0.063 0.000 0.978 440 D CA 1.213 55.238 54.000 0.042 0.000 0.833 440 D CB -0.514 40.295 40.800 0.014 0.000 0.961 440 D HN 0.523 nan 8.370 nan 0.000 0.470 441 I N 0.170 120.771 120.570 0.052 0.000 2.277 441 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 441 I C 2.668 178.820 176.117 0.059 0.000 1.094 441 I CA 0.412 61.737 61.300 0.041 0.000 1.393 441 I CB -0.078 37.935 38.000 0.023 0.000 1.078 441 I HN -0.080 nan 8.210 nan 0.000 0.417 442 L N 0.628 121.914 121.223 0.105 0.000 2.083 442 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 442 L C 2.743 179.665 176.870 0.088 0.000 1.083 442 L CA 1.233 56.148 54.840 0.124 0.000 0.752 442 L CB -0.614 41.606 42.059 0.268 0.000 0.899 442 L HN 0.229 nan 8.230 nan 0.000 0.433 443 A N -0.190 122.767 122.820 0.229 0.000 2.070 443 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 443 A C 2.224 179.810 177.584 0.003 0.000 1.159 443 A CA 1.412 53.529 52.037 0.134 0.000 0.656 443 A CB -0.326 18.838 19.000 0.273 0.000 0.800 443 A HN 0.349 nan 8.150 nan 0.000 0.453 444 K N -0.507 119.903 120.400 0.016 0.000 2.288 444 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 444 K C 0.760 177.339 176.600 -0.035 0.000 1.048 444 K CA 1.293 57.578 56.287 -0.002 0.000 0.956 444 K CB 0.054 32.560 32.500 0.010 0.000 0.746 444 K HN 0.600 nan 8.250 nan 0.000 0.461 445 E N 0.413 120.574 120.200 -0.065 0.000 2.714 445 E HA 0.045 4.395 4.350 -0.000 0.000 0.219 445 E C -0.515 176.003 176.600 -0.136 0.000 0.979 445 E CA -0.118 56.238 56.400 -0.074 0.000 1.092 445 E CB 1.277 30.950 29.700 -0.044 0.000 1.049 445 E HN 0.030 nan 8.360 nan 0.000 0.487 446 V N -2.441 117.328 119.914 -0.242 0.000 2.960 446 V HA 0.405 4.525 4.120 -0.000 0.000 0.315 446 V C 0.136 176.000 176.094 -0.383 0.000 1.087 446 V CA -0.818 61.247 62.300 -0.392 0.000 0.982 446 V CB 2.241 33.663 31.823 -0.668 0.000 1.039 446 V HN -0.186 nan 8.190 nan 0.000 0.437 447 D N 0.942 121.097 120.400 -0.407 0.000 2.354 447 D HA 0.259 4.898 4.640 -0.000 0.000 0.209 447 D C -0.021 176.135 176.300 -0.240 0.000 1.015 447 D CA 1.531 55.407 54.000 -0.206 0.000 0.867 447 D CB 0.438 41.236 40.800 -0.003 0.000 0.933 447 D HN 0.684 nan 8.370 nan 0.000 0.520 448 F N -1.902 117.682 119.950 -0.610 0.000 2.842 448 F HA 0.494 5.021 4.527 -0.000 0.000 0.319 448 F C -1.962 173.404 175.800 -0.722 0.000 1.159 448 F CA -1.671 55.825 58.000 -0.840 0.000 0.902 448 F CB 0.476 38.571 39.000 -1.508 0.000 1.311 448 F HN -0.387 nan 8.300 nan 0.000 0.453 449 F N 0.923 120.805 119.950 -0.115 0.000 2.546 449 F HA 0.709 5.236 4.527 -0.001 0.000 0.320 449 F C 0.093 175.994 175.800 0.168 0.000 1.076 449 F CA -1.037 56.932 58.000 -0.052 0.000 0.928 449 F CB 2.213 41.174 39.000 -0.064 0.000 1.189 449 F HN 0.648 nan 8.300 nan 0.000 0.465 450 S N 2.966 118.883 115.700 0.362 0.000 2.552 450 S HA 0.645 5.114 4.470 -0.000 0.000 0.314 450 S C -0.796 173.914 174.600 0.185 0.000 1.099 450 S CA -0.527 57.846 58.200 0.288 0.000 1.070 450 S CB 0.354 63.737 63.200 0.305 0.000 0.998 450 S HN 0.484 nan 8.310 nan 0.000 0.474 451 I N 4.256 124.896 120.570 0.117 0.000 2.337 451 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 451 I C 1.172 177.328 176.117 0.064 0.000 1.046 451 I CA -0.309 61.027 61.300 0.060 0.000 1.324 451 I CB 1.011 39.011 38.000 -0.001 0.000 1.409 451 I HN 0.753 nan 8.210 nan 0.000 0.494 452 G N 3.711 112.557 108.800 0.077 0.000 2.807 452 G HA2 0.187 4.147 3.960 -0.000 0.000 0.316 452 G HA3 0.187 4.147 3.960 -0.000 0.000 0.316 452 G C 1.105 176.048 174.900 0.072 0.000 0.900 452 G CA -0.247 44.904 45.100 0.086 0.000 1.499 452 G HN 0.774 nan 8.290 nan 0.000 0.484 453 T N -0.224 114.358 114.554 0.047 0.000 2.995 453 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 453 T C 1.980 176.719 174.700 0.065 0.000 1.091 453 T CA 0.892 63.004 62.100 0.020 0.000 1.128 453 T CB -0.052 68.793 68.868 -0.038 0.000 0.891 453 T HN 0.270 nan 8.240 nan 0.000 0.492 454 N N 2.150 120.916 118.700 0.109 0.000 2.142 454 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 454 N C 1.434 177.055 175.510 0.185 0.000 1.023 454 N CA 1.535 54.697 53.050 0.186 0.000 0.852 454 N CB -0.548 38.007 38.487 0.112 0.000 0.998 454 N HN 0.443 nan 8.380 nan 0.000 0.424 455 D N 0.397 120.877 120.400 0.133 0.000 2.137 455 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 455 D C 1.988 178.327 176.300 0.066 0.000 0.970 455 D CA 0.138 54.199 54.000 0.100 0.000 0.837 455 D CB -0.292 40.590 40.800 0.137 0.000 0.981 455 D HN 0.048 nan 8.370 nan 0.000 0.475 456 L N 0.594 121.890 121.223 0.122 0.000 2.042 456 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 456 L C 2.028 178.944 176.870 0.076 0.000 1.076 456 L CA 1.709 56.622 54.840 0.122 0.000 0.749 456 L CB -0.859 41.234 42.059 0.056 0.000 0.893 456 L HN -0.023 nan 8.230 nan 0.000 0.432 457 T N -0.830 113.749 114.554 0.042 0.000 2.708 457 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 457 T C 1.801 176.537 174.700 0.060 0.000 1.037 457 T CA 1.751 63.835 62.100 -0.027 0.000 1.146 457 T CB -0.185 68.570 68.868 -0.188 0.000 0.865 457 T HN 0.478 nan 8.240 nan 0.000 0.435 458 Q N -0.224 119.667 119.800 0.151 0.000 2.061 458 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 458 Q C 2.172 178.228 176.000 0.094 0.000 0.984 458 Q CA 1.724 57.598 55.803 0.118 0.000 0.846 458 Q CB -0.359 28.392 28.738 0.021 0.000 0.902 458 Q HN 0.585 nan 8.270 nan 0.000 0.421 459 Y N 0.320 120.734 120.300 0.190 0.000 2.200 459 Y HA -0.148 4.401 4.550 -0.000 0.000 0.290 459 Y C 2.652 178.573 175.900 0.036 0.000 1.137 459 Y CA 1.308 59.468 58.100 0.099 0.000 1.163 459 Y CB -0.831 37.642 38.460 0.022 0.000 0.988 459 Y HN 0.060 nan 8.280 nan 0.000 0.518 460 T N 0.232 114.873 114.554 0.145 0.000 2.788 460 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 460 T C 1.637 176.324 174.700 -0.022 0.000 1.044 460 T CA 1.223 63.342 62.100 0.031 0.000 1.139 460 T CB -0.399 68.451 68.868 -0.029 0.000 0.867 460 T HN 0.224 nan 8.240 nan 0.000 0.454 461 L N 0.371 121.587 121.223 -0.012 0.000 2.667 461 L HA 0.446 4.785 4.340 -0.000 0.000 0.232 461 L C 1.146 178.043 176.870 0.045 0.000 1.138 461 L CA -0.253 54.574 54.840 -0.021 0.000 0.921 461 L CB -0.305 41.742 42.059 -0.021 0.000 1.180 461 L HN 0.202 nan 8.230 nan 0.000 0.487 462 A N 0.640 123.507 122.820 0.077 0.000 2.560 462 A HA -0.171 4.149 4.320 -0.000 0.000 0.299 462 A C -0.127 177.499 177.584 0.070 0.000 1.484 462 A CA 0.872 52.964 52.037 0.092 0.000 0.749 462 A CB -1.723 17.310 19.000 0.055 0.000 1.072 462 A HN 0.226 nan 8.150 nan 0.000 0.426 463 V N 0.585 120.553 119.914 0.091 0.000 2.709 463 V HA 0.650 4.769 4.120 -0.000 0.000 0.308 463 V C -0.774 175.327 176.094 0.012 0.000 1.062 463 V CA -0.311 62.031 62.300 0.069 0.000 0.901 463 V CB 1.952 33.862 31.823 0.145 0.000 1.003 463 V HN 0.643 nan 8.190 nan 0.000 0.425 464 D N 6.277 126.647 120.400 -0.050 0.000 2.347 464 D HA 0.297 4.936 4.640 -0.000 0.000 0.235 464 D C 0.527 176.721 176.300 -0.177 0.000 1.149 464 D CA -0.310 53.571 54.000 -0.199 0.000 0.850 464 D CB 0.983 41.681 40.800 -0.170 0.000 1.061 464 D HN 0.766 nan 8.370 nan 0.000 0.487 468 E N 1.124 121.196 120.200 -0.212 0.000 2.204 468 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 468 E C 0.728 177.154 176.600 -0.289 0.000 0.990 468 E CA 1.164 57.384 56.400 -0.300 0.000 0.821 468 E CB -0.022 29.446 29.700 -0.386 0.000 0.750 468 E HN 0.619 nan 8.360 nan 0.000 0.477 469 H N -0.505 118.579 119.070 0.024 0.000 2.529 469 H HA 0.009 4.565 4.556 -0.000 0.000 0.277 469 H C 1.750 177.133 175.328 0.092 0.000 0.999 469 H CA 1.261 57.336 56.048 0.045 0.000 1.256 469 H CB 0.415 30.191 29.762 0.023 0.000 1.402 469 H HN 0.084 nan 8.280 nan 0.000 0.566 470 V N -1.091 118.931 119.914 0.181 0.000 3.276 470 V HA 0.094 4.214 4.120 -0.000 0.000 0.319 470 V C 1.759 178.017 176.094 0.274 0.000 1.476 470 V CA -0.309 62.153 62.300 0.269 0.000 1.097 470 V CB 0.495 32.384 31.823 0.110 0.000 0.988 470 V HN 0.163 nan 8.190 nan 0.000 0.473 471 K N 2.221 122.702 120.400 0.135 0.000 2.211 471 K HA -0.205 4.114 4.320 -0.000 0.000 0.204 471 K C 1.702 178.394 176.600 0.154 0.000 1.047 471 K CA 2.011 58.360 56.287 0.102 0.000 0.935 471 K CB -0.357 32.151 32.500 0.014 0.000 0.728 471 K HN 0.690 nan 8.250 nan 0.000 0.452 472 E N 1.006 121.278 120.200 0.120 0.000 2.338 472 E HA -0.203 4.146 4.350 -0.000 0.000 0.197 472 E C 1.075 177.643 176.600 -0.053 0.000 1.007 472 E CA 0.962 57.367 56.400 0.009 0.000 0.849 472 E CB -0.460 29.182 29.700 -0.097 0.000 0.774 472 E HN 0.612 nan 8.360 nan 0.000 0.506 473 Y N -0.022 120.334 120.300 0.094 0.000 2.561 473 Y HA -0.018 4.531 4.550 -0.000 0.000 0.291 473 Y C 0.778 176.745 175.900 0.112 0.000 1.141 473 Y CA 0.149 58.304 58.100 0.092 0.000 1.303 473 Y CB -0.226 38.280 38.460 0.077 0.000 1.015 473 Y HN 0.037 nan 8.280 nan 0.000 0.547 474 Y N 2.685 123.060 120.300 0.125 0.000 2.584 474 Y HA 0.209 4.759 4.550 -0.001 0.000 0.351 474 Y C -0.459 175.476 175.900 0.058 0.000 1.030 474 Y CA -0.575 57.564 58.100 0.066 0.000 1.332 474 Y CB 0.049 38.524 38.460 0.025 0.000 1.148 474 Y HN 0.015 nan 8.280 nan 0.000 0.528 475 Q N 8.419 128.034 119.800 -0.309 0.000 2.616 475 Q HA 0.223 4.563 4.340 -0.000 0.000 0.250 475 Q C -2.253 173.567 176.000 -0.300 0.000 0.991 475 Q CA -1.849 53.834 55.803 -0.200 0.000 0.707 475 Q CB 1.682 30.429 28.738 0.015 0.000 1.247 475 Q HN 0.565 nan 8.270 nan 0.000 0.491 476 P HA -0.081 nan 4.420 nan 0.000 0.221 476 P C 0.500 177.512 177.300 -0.480 0.000 1.145 476 P CA 1.098 63.883 63.100 -0.524 0.000 0.795 476 P CB 0.129 31.469 31.700 -0.600 0.000 0.775 477 F N -3.121 116.793 119.950 -0.060 0.000 2.797 477 F HA 0.062 4.588 4.527 -0.001 0.000 0.302 477 F C 1.442 177.250 175.800 0.012 0.000 1.130 477 F CA -0.200 57.789 58.000 -0.018 0.000 1.387 477 F CB -1.017 37.970 39.000 -0.021 0.000 1.107 477 F HN 0.007 nan 8.300 nan 0.000 0.577 478 H N 2.918 122.003 119.070 0.024 0.000 3.094 478 H HA -0.018 4.538 4.556 -0.001 0.000 0.320 478 H C -1.714 173.621 175.328 0.012 0.000 1.000 478 H CA -1.310 54.745 56.048 0.011 0.000 1.413 478 H CB 1.175 30.921 29.762 -0.026 0.000 1.405 478 H HN -0.002 nan 8.280 nan 0.000 0.586 479 P HA -0.174 nan 4.420 nan 0.000 0.217 479 P C 1.116 178.538 177.300 0.203 0.000 1.148 479 P CA 2.223 65.395 63.100 0.120 0.000 0.834 479 P CB 0.042 31.747 31.700 0.008 0.000 0.783 480 A N -0.579 122.487 122.820 0.409 0.000 1.933 480 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 480 A C 2.029 179.635 177.584 0.038 0.000 1.175 480 A CA 1.492 53.609 52.037 0.133 0.000 0.628 480 A CB -1.380 17.581 19.000 -0.065 0.000 0.814 480 A HN 0.053 nan 8.150 nan 0.000 0.444 481 I N 0.018 120.608 120.570 0.033 0.000 2.252 481 I HA -0.175 3.994 4.170 -0.000 0.000 0.245 481 I C 2.378 178.477 176.117 -0.031 0.000 1.102 481 I CA 1.034 62.311 61.300 -0.038 0.000 1.385 481 I CB -1.469 36.476 38.000 -0.092 0.000 1.064 481 I HN 0.288 nan 8.210 nan 0.000 0.414 482 L N 0.076 121.302 121.223 0.006 0.000 2.201 482 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 482 L C 2.727 179.597 176.870 -0.000 0.000 1.105 482 L CA 0.980 55.825 54.840 0.008 0.000 0.775 482 L CB -0.554 41.537 42.059 0.053 0.000 0.913 482 L HN 0.217 nan 8.230 nan 0.000 0.440 483 R N 0.130 120.635 120.500 0.009 0.000 2.073 483 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 483 R C 2.296 178.577 176.300 -0.032 0.000 1.120 483 R CA 0.956 57.054 56.100 -0.004 0.000 0.967 483 R CB -0.296 30.010 30.300 0.010 0.000 0.862 483 R HN 0.292 nan 8.270 nan 0.000 0.436 484 L N 0.363 121.562 121.223 -0.041 0.000 2.083 484 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 484 L C 2.336 179.149 176.870 -0.095 0.000 1.083 484 L CA 0.934 55.733 54.840 -0.069 0.000 0.752 484 L CB -0.401 41.621 42.059 -0.063 0.000 0.899 484 L HN 0.052 nan 8.230 nan 0.000 0.433 485 V N -0.322 119.543 119.914 -0.081 0.000 2.358 485 V HA -0.215 3.904 4.120 -0.000 0.000 0.246 485 V C 1.714 177.745 176.094 -0.105 0.000 1.047 485 V CA 1.193 63.436 62.300 -0.096 0.000 1.035 485 V CB -0.407 31.370 31.823 -0.076 0.000 0.658 485 V HN 0.378 nan 8.190 nan 0.000 0.452 489 I N 1.397 121.805 120.570 -0.271 0.000 2.142 489 I HA -0.188 3.981 4.170 -0.000 0.000 0.240 489 I C 2.117 177.972 176.117 -0.436 0.000 1.078 489 I CA 2.162 63.248 61.300 -0.357 0.000 1.343 489 I CB -0.254 37.582 38.000 -0.273 0.000 1.046 489 I HN 0.388 nan 8.210 nan 0.000 0.405 490 D N 1.075 121.343 120.400 -0.219 0.000 2.178 490 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 490 D C 2.184 178.460 176.300 -0.040 0.000 0.980 490 D CA 1.514 55.462 54.000 -0.087 0.000 0.842 490 D CB -0.162 40.620 40.800 -0.030 0.000 0.948 490 D HN 0.375 nan 8.370 nan 0.000 0.472 491 A N 0.921 123.690 122.820 -0.085 0.000 1.897 491 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 491 A C 2.311 179.962 177.584 0.111 0.000 1.181 491 A CA 1.728 53.758 52.037 -0.011 0.000 0.620 491 A CB -0.625 18.322 19.000 -0.088 0.000 0.821 491 A HN 0.210 nan 8.150 nan 0.000 0.443 492 A N -0.526 122.374 122.820 0.134 0.000 1.883 492 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 492 A C 2.055 179.801 177.584 0.270 0.000 1.186 492 A CA 1.974 54.188 52.037 0.295 0.000 0.624 492 A CB -0.960 18.214 19.000 0.290 0.000 0.822 492 A HN 0.597 nan 8.150 nan 0.000 0.444 493 H N -0.585 118.562 119.070 0.127 0.000 2.389 493 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 493 H C 1.954 177.335 175.328 0.088 0.000 1.081 493 H CA 1.570 57.683 56.048 0.109 0.000 1.345 493 H CB -0.343 29.478 29.762 0.098 0.000 1.393 493 H HN 0.555 nan 8.280 nan 0.000 0.520 494 K N 0.418 120.940 120.400 0.204 0.000 2.103 494 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 494 K C 1.160 177.824 176.600 0.107 0.000 1.048 494 K CA 1.240 57.604 56.287 0.129 0.000 0.930 494 K CB 0.293 32.849 32.500 0.093 0.000 0.716 494 K HN 0.149 nan 8.250 nan 0.000 0.444 495 E N -0.829 119.442 120.200 0.118 0.000 2.444 495 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 495 E C 0.446 177.101 176.600 0.092 0.000 1.041 495 E CA 0.494 56.947 56.400 0.089 0.000 0.883 495 E CB 0.856 30.604 29.700 0.079 0.000 1.024 495 E HN 0.486 nan 8.360 nan 0.000 0.470 496 G N 2.115 110.986 108.800 0.119 0.000 2.198 496 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 496 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 496 G C 0.155 175.140 174.900 0.142 0.000 1.025 496 G CA 0.780 45.949 45.100 0.114 0.000 0.769 496 G HN 0.213 nan 8.290 nan 0.000 0.507 497 K N -0.810 119.694 120.400 0.174 0.000 2.185 497 K HA 0.720 5.039 4.320 -0.000 0.000 0.240 497 K C 0.329 177.102 176.600 0.288 0.000 0.983 497 K CA -0.957 55.424 56.287 0.157 0.000 0.873 497 K CB 1.092 33.600 32.500 0.013 0.000 1.118 497 K HN 0.296 nan 8.250 nan 0.000 0.441 498 F N -0.530 119.566 119.950 0.243 0.000 2.403 498 F HA 0.745 5.272 4.527 -0.000 0.000 0.326 498 F C -0.499 175.483 175.800 0.303 0.000 1.081 498 F CA -1.164 57.001 58.000 0.275 0.000 1.041 498 F CB 0.935 40.032 39.000 0.161 0.000 1.234 498 F HN 0.373 nan 8.300 nan 0.000 0.503 499 A N 1.711 124.813 122.820 0.470 0.000 2.331 499 A HA 0.887 5.207 4.320 -0.000 0.000 0.320 499 A C -0.734 177.053 177.584 0.339 0.000 1.138 499 A CA -0.201 52.015 52.037 0.299 0.000 0.790 499 A CB 0.565 19.623 19.000 0.097 0.000 1.206 499 A HN 1.431 nan 8.150 nan 0.000 0.470 503 G N 1.354 110.193 108.800 0.065 0.000 2.636 503 G HA2 0.464 4.424 3.960 -0.000 0.000 0.246 503 G HA3 0.464 4.424 3.960 -0.000 0.000 0.246 503 G C 0.111 175.048 174.900 0.061 0.000 1.216 503 G CA 0.100 45.237 45.100 0.062 0.000 0.854 503 G HN 0.692 nan 8.290 nan 0.000 0.572 507 G N -0.019 108.881 108.800 0.167 0.000 3.141 507 G HA2 0.326 4.286 3.960 -0.000 0.000 0.218 507 G HA3 0.326 4.286 3.960 -0.000 0.000 0.218 507 G C -0.057 174.921 174.900 0.129 0.000 1.170 507 G CA 0.849 46.032 45.100 0.140 0.000 0.769 507 G HN 0.332 nan 8.290 nan 0.000 0.546 508 D N 0.696 121.190 120.400 0.156 0.000 2.313 508 D HA 0.255 4.894 4.640 -0.000 0.000 0.239 508 D C -1.118 175.283 176.300 0.167 0.000 1.142 508 D CA -2.437 51.662 54.000 0.165 0.000 0.847 508 D CB 2.312 43.244 40.800 0.220 0.000 1.082 508 D HN -0.051 nan 8.370 nan 0.000 0.480 509 P HA -0.129 nan 4.420 nan 0.000 0.218 509 P C 1.850 179.208 177.300 0.097 0.000 1.148 509 P CA 0.750 63.904 63.100 0.090 0.000 0.822 509 P CB 0.378 32.110 31.700 0.054 0.000 0.784 510 L N -0.831 120.452 121.223 0.101 0.000 2.079 510 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 510 L C 2.500 179.441 176.870 0.119 0.000 1.081 510 L CA 1.819 56.685 54.840 0.045 0.000 0.752 510 L CB -1.082 40.935 42.059 -0.070 0.000 0.896 510 L HN -0.014 nan 8.230 nan 0.000 0.433 511 A N -0.505 122.491 122.820 0.293 0.000 2.072 511 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 511 A C 2.517 180.263 177.584 0.270 0.000 1.156 511 A CA 0.980 53.234 52.037 0.362 0.000 0.701 511 A CB -0.337 18.896 19.000 0.388 0.000 0.816 511 A HN 0.351 nan 8.150 nan 0.000 0.458 512 A N -0.008 122.961 122.820 0.249 0.000 1.884 512 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 512 A C 2.158 179.896 177.584 0.257 0.000 1.197 512 A CA 2.281 54.485 52.037 0.278 0.000 0.637 512 A CB -1.113 17.972 19.000 0.142 0.000 0.827 512 A HN 0.493 nan 8.150 nan 0.000 0.450 513 V N -0.023 119.990 119.914 0.165 0.000 2.515 513 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 513 V C 2.375 178.561 176.094 0.152 0.000 1.058 513 V CA 1.724 64.108 62.300 0.139 0.000 1.064 513 V CB -0.684 31.190 31.823 0.084 0.000 0.675 513 V HN 0.548 nan 8.190 nan 0.000 0.461 514 I N -0.365 120.297 120.570 0.154 0.000 2.163 514 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 514 I C 2.370 178.578 176.117 0.152 0.000 1.081 514 I CA 1.644 63.027 61.300 0.137 0.000 1.353 514 I CB -0.332 37.760 38.000 0.154 0.000 1.054 514 I HN 0.242 nan 8.210 nan 0.000 0.407 515 L N 0.080 121.414 121.223 0.185 0.000 2.012 515 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 515 L C 2.652 179.668 176.870 0.242 0.000 1.073 515 L CA 1.135 56.056 54.840 0.135 0.000 0.748 515 L CB -0.714 41.374 42.059 0.049 0.000 0.891 515 L HN 0.307 nan 8.230 nan 0.000 0.431 516 L N 0.526 121.995 121.223 0.409 0.000 1.989 516 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 516 L C 2.365 179.467 176.870 0.386 0.000 1.071 516 L CA 2.306 57.412 54.840 0.444 0.000 0.749 516 L CB -1.183 41.084 42.059 0.348 0.000 0.890 516 L HN 0.141 nan 8.230 nan 0.000 0.431 517 G N -0.639 108.308 108.800 0.246 0.000 2.448 517 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 517 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 517 G C 1.564 176.534 174.900 0.117 0.000 1.127 517 G CA 0.957 46.129 45.100 0.119 0.000 0.766 517 G HN 0.453 nan 8.290 nan 0.000 0.552 518 L N -0.179 121.127 121.223 0.138 0.000 2.395 518 L HA 0.218 4.558 4.340 -0.000 0.000 0.218 518 L C 2.013 178.979 176.870 0.161 0.000 1.130 518 L CA 0.618 55.519 54.840 0.102 0.000 0.826 518 L CB 0.024 42.115 42.059 0.053 0.000 0.941 518 L HN 0.398 nan 8.230 nan 0.000 0.451 519 G N 0.541 109.495 108.800 0.256 0.000 2.131 519 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.201 519 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.201 519 G C -0.056 175.029 174.900 0.308 0.000 1.000 519 G CA -0.236 45.072 45.100 0.347 0.000 0.680 519 G HN 0.132 nan 8.290 nan 0.000 0.514 520 L N 0.887 122.207 121.223 0.162 0.000 2.559 520 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 520 L C 1.184 178.159 176.870 0.174 0.000 1.232 520 L CA 1.112 55.977 54.840 0.041 0.000 0.885 520 L CB 0.499 42.369 42.059 -0.315 0.000 1.131 520 L HN 0.235 nan 8.230 nan 0.000 0.498 521 D N 2.444 122.968 120.400 0.207 0.000 2.262 521 D HA -0.001 4.639 4.640 -0.000 0.000 0.212 521 D C 0.002 176.421 176.300 0.198 0.000 0.964 521 D CA 0.717 54.851 54.000 0.224 0.000 0.875 521 D CB 0.521 41.489 40.800 0.280 0.000 0.996 521 D HN 0.659 nan 8.370 nan 0.000 0.497 522 E N -0.038 120.272 120.200 0.183 0.000 2.246 522 E HA 0.289 4.638 4.350 -0.000 0.000 0.266 522 E C -1.471 175.249 176.600 0.199 0.000 0.880 522 E CA -0.400 56.117 56.400 0.196 0.000 0.762 522 E CB 1.208 30.959 29.700 0.086 0.000 1.180 522 E HN -0.198 nan 8.360 nan 0.000 0.416 523 F N 2.501 122.479 119.950 0.047 0.000 2.427 523 F HA 0.418 4.945 4.527 -0.000 0.000 0.346 523 F C 0.652 176.476 175.800 0.041 0.000 1.120 523 F CA -0.637 57.395 58.000 0.053 0.000 1.033 523 F CB 2.051 41.079 39.000 0.047 0.000 1.126 523 F HN 0.300 nan 8.300 nan 0.000 0.462 527 A N 1.962 124.784 122.820 0.002 0.000 1.917 527 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 527 A C 2.194 179.777 177.584 -0.002 0.000 1.182 527 A CA 2.682 54.716 52.037 -0.005 0.000 0.633 527 A CB -1.450 17.538 19.000 -0.020 0.000 0.819 527 A HN 1.275 nan 8.150 nan 0.000 0.448 528 T N -3.148 111.406 114.554 0.000 0.000 3.025 528 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 528 T C 1.672 176.376 174.700 0.007 0.000 1.126 528 T CA 1.567 63.668 62.100 0.001 0.000 1.105 528 T CB -0.363 68.505 68.868 0.001 0.000 0.884 528 T HN 0.268 nan 8.240 nan 0.000 0.522 529 S N 0.734 116.443 115.700 0.015 0.000 2.496 529 S HA 0.213 4.683 4.470 -0.000 0.000 0.224 529 S C 1.685 176.292 174.600 0.012 0.000 0.996 529 S CA 0.102 58.315 58.200 0.022 0.000 0.927 529 S CB -0.376 62.849 63.200 0.042 0.000 0.774 529 S HN 0.433 nan 8.310 nan 0.000 0.524 530 I N 2.226 122.797 120.570 0.003 0.000 2.163 530 I HA -0.139 4.030 4.170 -0.000 0.000 0.243 530 I C -0.968 175.132 176.117 -0.028 0.000 1.085 530 I CA 1.361 62.654 61.300 -0.013 0.000 1.347 530 I CB -1.212 36.778 38.000 -0.016 0.000 1.044 530 I HN 0.190 nan 8.210 nan 0.000 0.408 531 P HA -0.198 nan 4.420 nan 0.000 0.216 531 P C 1.539 178.824 177.300 -0.026 0.000 1.153 531 P CA 1.393 64.478 63.100 -0.025 0.000 0.848 531 P CB -0.006 31.683 31.700 -0.018 0.000 0.787 532 E N -0.386 119.805 120.200 -0.015 0.000 2.051 532 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 532 E C 1.806 178.394 176.600 -0.020 0.000 0.991 532 E CA 1.148 57.542 56.400 -0.010 0.000 0.799 532 E CB -0.306 29.397 29.700 0.005 0.000 0.748 532 E HN -0.011 nan 8.360 nan 0.000 0.449 533 I N 1.496 122.048 120.570 -0.030 0.000 2.252 533 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 533 I C 2.470 178.516 176.117 -0.118 0.000 1.102 533 I CA 1.255 62.513 61.300 -0.071 0.000 1.385 533 I CB -1.198 36.747 38.000 -0.091 0.000 1.064 533 I HN 0.177 nan 8.210 nan 0.000 0.414 534 K N 1.020 121.356 120.400 -0.107 0.000 2.044 534 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 534 K C 2.026 178.582 176.600 -0.073 0.000 1.049 534 K CA 1.756 57.981 56.287 -0.103 0.000 0.927 534 K CB -0.070 32.383 32.500 -0.078 0.000 0.713 534 K HN 0.169 nan 8.250 nan 0.000 0.443 535 N N 0.884 119.554 118.700 -0.050 0.000 2.166 535 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 535 N C 1.753 177.244 175.510 -0.031 0.000 1.019 535 N CA 1.195 54.224 53.050 -0.034 0.000 0.856 535 N CB -0.120 38.353 38.487 -0.023 0.000 0.993 535 N HN 0.247 nan 8.380 nan 0.000 0.426 536 I N 0.541 121.090 120.570 -0.035 0.000 2.163 536 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 536 I C 1.818 177.918 176.117 -0.028 0.000 1.081 536 I CA 0.659 61.945 61.300 -0.023 0.000 1.353 536 I CB -0.187 37.806 38.000 -0.011 0.000 1.054 536 I HN 0.052 nan 8.210 nan 0.000 0.407 537 I N 0.847 121.378 120.570 -0.065 0.000 2.264 537 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 537 I C 2.466 178.563 176.117 -0.033 0.000 1.111 537 I CA 1.650 62.912 61.300 -0.062 0.000 1.382 537 I CB -1.387 36.528 38.000 -0.143 0.000 1.060 537 I HN 0.280 nan 8.210 nan 0.000 0.418 538 R N 0.729 121.205 120.500 -0.040 0.000 2.280 538 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 538 R C 0.974 177.268 176.300 -0.010 0.000 1.043 538 R CA 0.538 56.623 56.100 -0.026 0.000 1.006 538 R CB -0.135 30.146 30.300 -0.031 0.000 0.885 538 R HN 0.455 nan 8.270 nan 0.000 0.467 539 N N 0.112 118.808 118.700 -0.006 0.000 2.235 539 N HA 0.054 4.794 4.740 -0.000 0.000 0.231 539 N C -1.053 174.465 175.510 0.012 0.000 1.177 539 N CA 0.145 53.196 53.050 0.002 0.000 0.874 539 N CB 1.803 40.289 38.487 -0.002 0.000 1.097 539 N HN -0.080 nan 8.380 nan 0.000 0.518 540 V N 1.071 120.998 119.914 0.023 0.000 2.577 540 V HA 0.239 4.359 4.120 -0.000 0.000 0.303 540 V C -0.663 175.467 176.094 0.060 0.000 1.042 540 V CA -0.722 61.601 62.300 0.037 0.000 0.872 540 V CB 2.165 34.014 31.823 0.043 0.000 0.998 540 V HN 0.029 nan 8.190 nan 0.000 0.423 541 E N 4.119 124.354 120.200 0.058 0.000 2.392 541 E HA 0.007 4.357 4.350 -0.000 0.000 0.264 541 E C -0.134 176.543 176.600 0.129 0.000 1.024 541 E CA 0.152 56.602 56.400 0.084 0.000 0.903 541 E CB 1.068 30.801 29.700 0.055 0.000 0.963 541 E HN 0.794 nan 8.360 nan 0.000 0.432 542 Y N 3.522 123.835 120.300 0.023 0.000 2.224 542 Y HA -0.224 4.326 4.550 -0.001 0.000 0.289 542 Y C 1.798 177.718 175.900 0.033 0.000 1.146 542 Y CA 1.727 59.848 58.100 0.034 0.000 1.182 542 Y CB 0.189 38.670 38.460 0.034 0.000 0.983 542 Y HN 0.526 nan 8.280 nan 0.000 0.524 543 E N 0.576 120.759 120.200 -0.028 0.000 2.085 543 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 543 E C 2.160 178.697 176.600 -0.105 0.000 0.994 543 E CA 1.430 57.760 56.400 -0.117 0.000 0.801 543 E CB -0.367 29.316 29.700 -0.029 0.000 0.743 543 E HN 0.497 nan 8.360 nan 0.000 0.453 544 K N 0.464 120.840 120.400 -0.041 0.000 2.103 544 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 544 K C 2.050 178.632 176.600 -0.031 0.000 1.052 544 K CA 0.979 57.250 56.287 -0.026 0.000 0.945 544 K CB 0.007 32.508 32.500 0.001 0.000 0.722 544 K HN 0.046 nan 8.250 nan 0.000 0.443 545 A N 1.668 124.474 122.820 -0.023 0.000 1.902 545 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 545 A C 1.910 179.458 177.584 -0.059 0.000 1.181 545 A CA 1.638 53.675 52.037 -0.000 0.000 0.623 545 A CB -0.325 18.727 19.000 0.086 0.000 0.818 545 A HN 0.305 nan 8.150 nan 0.000 0.443 546 K N -0.054 120.232 120.400 -0.191 0.000 2.044 546 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 546 K C 1.974 178.520 176.600 -0.090 0.000 1.049 546 K CA 1.843 58.018 56.287 -0.187 0.000 0.927 546 K CB -0.245 32.064 32.500 -0.317 0.000 0.713 546 K HN 0.635 nan 8.250 nan 0.000 0.443 547 E N 0.409 120.562 120.200 -0.079 0.000 2.085 547 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 547 E C 1.998 178.583 176.600 -0.024 0.000 0.994 547 E CA 1.008 57.382 56.400 -0.044 0.000 0.801 547 E CB -0.072 29.606 29.700 -0.037 0.000 0.743 547 E HN 0.210 nan 8.360 nan 0.000 0.453 548 I N 1.042 121.602 120.570 -0.016 0.000 2.226 548 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 548 I C 2.512 178.635 176.117 0.009 0.000 1.100 548 I CA 1.119 62.418 61.300 -0.001 0.000 1.374 548 I CB -1.434 36.572 38.000 0.010 0.000 1.057 548 I HN 0.028 nan 8.210 nan 0.000 0.413 549 A N 0.596 123.424 122.820 0.013 0.000 1.902 549 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 549 A C 2.242 179.835 177.584 0.015 0.000 1.181 549 A CA 1.548 53.601 52.037 0.026 0.000 0.623 549 A CB -0.609 18.412 19.000 0.035 0.000 0.818 549 A HN 0.486 nan 8.150 nan 0.000 0.443 550 E N -0.085 120.115 120.200 -0.000 0.000 2.058 550 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 550 E C 2.074 178.674 176.600 0.000 0.000 0.997 550 E CA 1.463 57.862 56.400 -0.002 0.000 0.801 550 E CB -0.181 29.512 29.700 -0.012 0.000 0.746 550 E HN 0.584 nan 8.360 nan 0.000 0.450 551 K N 0.481 120.880 120.400 -0.002 0.000 2.063 551 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 551 K C 2.230 178.831 176.600 0.001 0.000 1.048 551 K CA 1.140 57.425 56.287 -0.004 0.000 0.928 551 K CB -0.176 32.320 32.500 -0.007 0.000 0.713 551 K HN 0.060 nan 8.250 nan 0.000 0.442 552 A N 1.272 124.098 122.820 0.009 0.000 1.972 552 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 552 A C 2.038 179.635 177.584 0.023 0.000 1.169 552 A CA 1.196 53.244 52.037 0.017 0.000 0.635 552 A CB -0.519 18.504 19.000 0.038 0.000 0.810 552 A HN 0.180 nan 8.150 nan 0.000 0.446 553 L N -0.563 120.673 121.223 0.021 0.000 2.376 553 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 553 L C 1.003 177.879 176.870 0.011 0.000 1.133 553 L CA 0.168 55.020 54.840 0.019 0.000 0.816 553 L CB -0.487 41.582 42.059 0.016 0.000 0.933 553 L HN 0.442 nan 8.230 nan 0.000 0.449 557 E N 0.733 120.881 120.200 -0.088 0.000 2.292 557 E HA 0.692 5.042 4.350 -0.000 0.000 0.272 557 E C 0.588 177.140 176.600 -0.081 0.000 0.881 557 E CA -0.125 56.211 56.400 -0.108 0.000 0.754 557 E CB 1.724 31.379 29.700 -0.076 0.000 1.201 557 E HN 0.142 nan 8.360 nan 0.000 0.425 558 A N 3.164 125.932 122.820 -0.087 0.000 1.917 558 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 558 A C 1.994 179.565 177.584 -0.021 0.000 1.182 558 A CA 2.144 54.181 52.037 -0.000 0.000 0.633 558 A CB -0.523 18.500 19.000 0.038 0.000 0.819 558 A HN 0.725 nan 8.150 nan 0.000 0.448 559 R N -1.116 119.360 120.500 -0.040 0.000 2.148 559 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 559 R C 1.421 177.682 176.300 -0.064 0.000 1.088 559 R CA 1.396 57.466 56.100 -0.050 0.000 0.985 559 R CB -0.263 30.012 30.300 -0.042 0.000 0.880 559 R HN 0.333 nan 8.270 nan 0.000 0.451 560 E N 1.420 121.585 120.200 -0.058 0.000 2.072 560 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 560 E C 2.098 178.655 176.600 -0.072 0.000 0.982 560 E CA 1.032 57.398 56.400 -0.057 0.000 0.803 560 E CB -0.185 29.488 29.700 -0.046 0.000 0.755 560 E HN 0.446 nan 8.360 nan 0.000 0.453 561 I N 1.171 121.697 120.570 -0.073 0.000 2.208 561 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 561 I C 2.216 178.209 176.117 -0.208 0.000 1.097 561 I CA 1.287 62.529 61.300 -0.096 0.000 1.363 561 I CB -0.257 37.725 38.000 -0.031 0.000 1.051 561 I HN 0.107 nan 8.210 nan 0.000 0.413 562 E N 0.714 120.764 120.200 -0.250 0.000 2.077 562 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 562 E C 1.346 177.820 176.600 -0.211 0.000 0.989 562 E CA 0.840 57.037 56.400 -0.339 0.000 0.800 562 E CB -0.052 29.494 29.700 -0.256 0.000 0.746 562 E HN 0.352 nan 8.360 nan 0.000 0.452 567 D N 1.781 122.154 120.400 -0.045 0.000 2.097 567 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 567 D C 1.861 178.146 176.300 -0.024 0.000 0.989 567 D CA 1.277 55.258 54.000 -0.031 0.000 0.827 567 D CB -0.098 40.684 40.800 -0.031 0.000 0.966 567 D HN -0.040 nan 8.370 nan 0.000 0.456 568 V N 1.486 121.385 119.914 -0.025 0.000 2.332 568 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 568 V C 2.384 178.473 176.094 -0.009 0.000 1.055 568 V CA 1.048 63.340 62.300 -0.014 0.000 1.038 568 V CB -0.242 31.575 31.823 -0.010 0.000 0.651 568 V HN 0.197 nan 8.190 nan 0.000 0.450 569 I N -0.240 120.323 120.570 -0.012 0.000 2.394 569 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 569 I C 2.336 178.449 176.117 -0.007 0.000 1.136 569 I CA 1.460 62.756 61.300 -0.006 0.000 1.425 569 I CB -1.076 36.920 38.000 -0.006 0.000 1.079 569 I HN 0.395 nan 8.210 nan 0.000 0.425 570 K N 0.500 120.893 120.400 -0.012 0.000 2.001 570 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 570 K C 1.610 178.206 176.600 -0.007 0.000 1.048 570 K CA 1.217 57.498 56.287 -0.010 0.000 0.932 570 K CB -0.170 32.322 32.500 -0.013 0.000 0.715 570 K HN 0.197 nan 8.250 nan 0.000 0.437 571 D N 0.256 120.651 120.400 -0.008 0.000 2.315 571 D HA -0.130 4.509 4.640 -0.000 0.000 0.211 571 D C 0.912 177.211 176.300 -0.003 0.000 0.977 571 D CA 1.046 55.042 54.000 -0.006 0.000 0.894 571 D CB 0.169 40.965 40.800 -0.006 0.000 0.910 571 D HN 0.268 nan 8.370 nan 0.000 0.490 572 I N -2.358 118.211 120.570 -0.002 0.000 5.434 572 I HA -0.164 4.006 4.170 -0.000 0.000 0.282 572 I C 0.299 176.418 176.117 0.003 0.000 1.813 572 I CA 0.293 61.593 61.300 -0.000 0.000 2.035 572 I CB -0.936 37.063 38.000 -0.002 0.000 3.342 572 I HN 0.197 nan 8.210 nan 0.000 0.169 573 G N 0.000 108.803 108.800 0.006 0.000 5.446 573 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 573 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 573 G CA 0.000 nan 45.100 nan 0.000 0.502 573 G HN 0.000 nan 8.290 nan 0.000 0.925