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 2b4h_1_A DATA FIRST_RESID 250 DATA SEQUENCE ANEDIVVSKT SLWKEMQYNR DITIRFKFAS SIVKSGGLGY KWSEISFKPA DATA SEQUENCE NYQYTYTRDG EEVTAHTTCS VNGMNDFNFN GGSLPTDFVI SRYEVIKENS DATA SEQUENCE YVYVDYWDDS QAFRNMVYVR SLAANLNSVI CTGGDYSFAL PVGQWPVMTG DATA SEQUENCE GAVSLHSAGV TLSTQFTDFV SLNSLRFRFR LTVEEPSFSI TRTRVSRLYG DATA SEQUENCE LPAANPNNGK EYYEVAGRFS LISLVPS 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 250 A HA 0.000 nan 4.320 nan 0.000 0.244 250 A C 0.000 177.573 177.584 -0.019 0.000 1.274 250 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 250 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 251 N N 1.357 120.046 118.700 -0.017 0.000 2.790 251 N HA 0.364 5.103 4.740 -0.002 0.000 0.256 251 N C -1.116 174.383 175.510 -0.017 0.000 1.409 251 N CA -0.012 53.027 53.050 -0.018 0.000 0.799 251 N CB 1.521 39.999 38.487 -0.016 0.000 1.170 251 N HN 0.741 nan 8.380 nan 0.000 0.507 252 E N 0.287 120.475 120.200 -0.019 0.000 2.408 252 E HA 0.371 4.720 4.350 -0.002 0.000 0.275 252 E C -1.668 174.920 176.600 -0.021 0.000 0.935 252 E CA -0.587 55.802 56.400 -0.018 0.000 0.775 252 E CB 1.779 31.469 29.700 -0.016 0.000 1.277 252 E HN 0.031 nan 8.360 nan 0.000 0.455 253 D N 1.614 122.003 120.400 -0.020 0.000 2.375 253 D HA 0.518 5.156 4.640 -0.002 0.000 0.247 253 D C -0.843 175.446 176.300 -0.019 0.000 1.061 253 D CA -0.135 53.852 54.000 -0.022 0.000 0.834 253 D CB 1.355 42.142 40.800 -0.022 0.000 1.247 253 D HN 0.272 nan 8.370 nan 0.000 0.489 254 I N 1.312 121.871 120.570 -0.020 0.000 2.569 254 I HA 0.239 4.407 4.170 -0.002 0.000 0.290 254 I C -0.521 175.588 176.117 -0.013 0.000 1.088 254 I CA -1.230 60.062 61.300 -0.014 0.000 1.047 254 I CB 2.297 40.290 38.000 -0.012 0.000 1.237 254 I HN -0.038 nan 8.210 nan 0.000 0.421 255 V N 6.618 126.527 119.914 -0.008 0.000 2.470 255 V HA 0.064 4.183 4.120 -0.002 0.000 0.276 255 V C 0.854 176.949 176.094 0.002 0.000 1.040 255 V CA -0.080 62.217 62.300 -0.005 0.000 1.008 255 V CB 1.235 33.057 31.823 -0.001 0.000 0.990 255 V HN 0.634 nan 8.190 nan 0.000 0.477 256 V N 3.347 123.263 119.914 0.005 0.000 3.565 256 V HA 0.140 4.259 4.120 -0.002 0.000 0.260 256 V C 0.847 176.959 176.094 0.029 0.000 1.231 256 V CA 1.042 63.350 62.300 0.015 0.000 1.100 256 V CB 0.320 32.151 31.823 0.013 0.000 0.807 256 V HN 0.958 nan 8.190 nan 0.000 0.454 257 S N -0.662 115.058 115.700 0.033 0.000 2.671 257 S HA 0.562 5.031 4.470 -0.002 0.000 0.277 257 S C -1.153 173.477 174.600 0.050 0.000 1.165 257 S CA -0.972 57.259 58.200 0.052 0.000 0.822 257 S CB 2.153 65.402 63.200 0.081 0.000 1.150 257 S HN 0.180 nan 8.310 nan 0.000 0.479 258 K N 1.193 121.629 120.400 0.060 0.000 2.143 258 K HA 0.457 4.776 4.320 -0.002 0.000 0.272 258 K C -0.319 176.327 176.600 0.077 0.000 1.001 258 K CA -0.569 55.751 56.287 0.054 0.000 0.915 258 K CB 0.936 33.463 32.500 0.046 0.000 1.047 258 K HN 0.645 nan 8.250 nan 0.000 0.458 259 T N 2.125 116.718 114.554 0.066 0.000 2.923 259 T HA -0.019 4.330 4.350 -0.002 0.000 0.304 259 T C 0.256 175.028 174.700 0.120 0.000 1.044 259 T CA 0.285 62.437 62.100 0.087 0.000 1.141 259 T CB 0.049 68.953 68.868 0.060 0.000 1.023 259 T HN 0.731 nan 8.240 nan 0.000 0.533 260 S N 2.662 118.486 115.700 0.207 0.000 2.704 260 S HA 0.764 5.233 4.470 -0.002 0.000 0.296 260 S C -0.886 173.862 174.600 0.247 0.000 1.138 260 S CA -1.233 57.090 58.200 0.205 0.000 0.875 260 S CB 1.136 64.497 63.200 0.268 0.000 1.151 260 S HN 0.503 nan 8.310 nan 0.000 0.500 261 L N 0.861 122.093 121.223 0.015 0.000 2.309 261 L HA 0.659 4.997 4.340 -0.002 0.000 0.282 261 L C -1.362 175.373 176.870 -0.226 0.000 1.036 261 L CA -0.346 54.501 54.840 0.012 0.000 0.806 261 L CB 0.963 42.995 42.059 -0.045 0.000 1.220 261 L HN 0.737 nan 8.230 nan 0.000 0.429 262 W N 2.758 124.067 121.300 0.015 0.000 3.118 262 W HA 0.634 5.294 4.660 0.000 0.000 0.328 262 W C -0.456 176.073 176.519 0.017 0.000 1.239 262 W CA -0.633 56.727 57.345 0.024 0.000 1.176 262 W CB 1.453 30.927 29.460 0.023 0.000 1.433 262 W HN 0.123 nan 8.180 nan 0.000 0.562 263 K N 0.870 121.420 120.400 0.250 0.000 2.509 263 K HA 0.377 4.695 4.320 -0.002 0.000 0.266 263 K C -1.175 175.515 176.600 0.149 0.000 0.987 263 K CA -0.824 55.550 56.287 0.145 0.000 0.868 263 K CB 2.201 34.743 32.500 0.071 0.000 1.421 263 K HN 0.677 nan 8.250 nan 0.000 0.444 264 E N 1.887 122.142 120.200 0.092 0.000 2.227 264 E HA 0.274 4.623 4.350 -0.002 0.000 0.282 264 E C -0.442 176.170 176.600 0.020 0.000 1.015 264 E CA -0.334 56.112 56.400 0.076 0.000 0.823 264 E CB 1.565 31.296 29.700 0.051 0.000 1.081 264 E HN 0.306 nan 8.360 nan 0.000 0.396 265 M N 2.880 122.477 119.600 -0.006 0.000 2.393 265 M HA 0.193 4.672 4.480 -0.002 0.000 0.316 265 M C -1.110 175.022 176.300 -0.281 0.000 1.087 265 M CA -0.552 54.641 55.300 -0.177 0.000 0.937 265 M CB 1.839 34.281 32.600 -0.263 0.000 1.668 265 M HN 0.424 nan 8.290 nan 0.000 0.438 266 Q N 2.672 122.281 119.800 -0.318 0.000 2.230 266 Q HA 0.415 4.754 4.340 -0.002 0.000 0.253 266 Q C -2.162 173.595 176.000 -0.404 0.000 0.919 266 Q CA -0.427 55.238 55.803 -0.230 0.000 0.908 266 Q CB 1.279 29.954 28.738 -0.105 0.000 1.245 266 Q HN 0.735 nan 8.270 nan 0.000 0.437 267 Y N 2.072 122.359 120.300 -0.021 0.000 2.391 267 Y HA 0.435 4.983 4.550 -0.004 0.000 0.341 267 Y C -0.433 175.397 175.900 -0.117 0.000 0.965 267 Y CA -1.007 57.057 58.100 -0.059 0.000 1.067 267 Y CB 1.845 40.272 38.460 -0.055 0.000 1.199 267 Y HN 0.575 nan 8.280 nan 0.000 0.450 268 N N 3.832 122.538 118.700 0.010 0.000 2.321 268 N HA 0.611 5.349 4.740 -0.002 0.000 0.299 268 N C -1.013 174.400 175.510 -0.163 0.000 1.048 268 N CA -0.849 52.142 53.050 -0.098 0.000 0.836 268 N CB 2.454 40.912 38.487 -0.048 0.000 1.269 268 N HN 0.652 nan 8.380 nan 0.000 0.486 269 R N 0.337 120.633 120.500 -0.339 0.000 2.668 269 R HA 0.282 4.621 4.340 -0.002 0.000 0.272 269 R C -1.337 174.855 176.300 -0.180 0.000 1.019 269 R CA -0.739 55.195 56.100 -0.277 0.000 0.894 269 R CB 1.971 32.053 30.300 -0.362 0.000 1.228 269 R HN 0.454 nan 8.270 nan 0.000 0.460 270 D N 1.759 122.158 120.400 -0.002 0.000 2.344 270 D HA 0.336 4.975 4.640 -0.002 0.000 0.244 270 D C -0.354 176.083 176.300 0.230 0.000 1.134 270 D CA 0.215 54.278 54.000 0.104 0.000 0.930 270 D CB 1.317 42.191 40.800 0.123 0.000 1.175 270 D HN 0.303 nan 8.370 nan 0.000 0.437 271 I N -0.484 120.224 120.570 0.230 0.000 2.827 271 I HA 0.217 4.386 4.170 -0.002 0.000 0.298 271 I C -1.271 174.838 176.117 -0.014 0.000 1.235 271 I CA -0.300 61.136 61.300 0.227 0.000 1.021 271 I CB 2.192 40.309 38.000 0.195 0.000 1.259 271 I HN 0.105 nan 8.210 nan 0.000 0.427 272 T N 7.639 122.042 114.554 -0.251 0.000 2.847 272 T HA 0.554 4.903 4.350 -0.002 0.000 0.291 272 T C -0.506 174.078 174.700 -0.194 0.000 0.998 272 T CA -0.200 61.640 62.100 -0.434 0.000 0.967 272 T CB 0.751 69.063 68.868 -0.926 0.000 0.954 272 T HN 0.278 nan 8.240 nan 0.000 0.441 273 I N 3.939 124.452 120.570 -0.095 0.000 2.328 273 I HA 0.432 4.600 4.170 -0.002 0.000 0.287 273 I C 0.404 176.568 176.117 0.079 0.000 1.012 273 I CA -0.641 60.725 61.300 0.111 0.000 1.195 273 I CB 0.914 38.896 38.000 -0.029 0.000 1.350 273 I HN 0.266 nan 8.210 nan 0.000 0.464 274 R N 6.749 127.195 120.500 -0.089 0.000 2.445 274 R HA 0.763 5.102 4.340 -0.002 0.000 0.308 274 R C -1.068 175.274 176.300 0.070 0.000 0.961 274 R CA -0.578 55.301 56.100 -0.368 0.000 0.862 274 R CB 1.870 31.422 30.300 -1.246 0.000 1.144 274 R HN 0.570 nan 8.270 nan 0.000 0.447 275 F N -0.533 119.346 119.950 -0.120 0.000 2.745 275 F HA 0.630 5.156 4.527 -0.003 0.000 0.316 275 F C -1.478 174.233 175.800 -0.149 0.000 1.155 275 F CA -1.273 56.694 58.000 -0.054 0.000 0.937 275 F CB 1.428 40.408 39.000 -0.033 0.000 1.361 275 F HN 0.364 nan 8.300 nan 0.000 0.472 276 K N 0.216 120.602 120.400 -0.024 0.000 2.555 276 K HA 0.614 4.933 4.320 -0.002 0.000 0.279 276 K C -2.191 174.408 176.600 -0.003 0.000 0.986 276 K CA -0.728 55.497 56.287 -0.103 0.000 0.880 276 K CB 2.260 34.682 32.500 -0.131 0.000 1.474 276 K HN 0.621 nan 8.250 nan 0.000 0.433 277 F N 0.377 120.487 119.950 0.267 0.000 2.410 277 F HA 0.730 5.255 4.527 -0.002 0.000 0.324 277 F C 0.422 176.348 175.800 0.209 0.000 1.093 277 F CA -0.289 57.888 58.000 0.294 0.000 1.028 277 F CB 1.796 41.018 39.000 0.369 0.000 1.309 277 F HN 0.802 nan 8.300 nan 0.000 0.499 278 A N 0.007 123.090 122.820 0.438 0.000 2.566 278 A HA 0.836 5.155 4.320 -0.002 0.000 0.292 278 A C -1.301 176.402 177.584 0.200 0.000 1.112 278 A CA -0.570 51.618 52.037 0.252 0.000 0.707 278 A CB 1.448 20.564 19.000 0.193 0.000 1.302 278 A HN 0.589 nan 8.150 nan 0.000 0.409 279 S N -0.333 115.413 115.700 0.076 0.000 2.595 279 S HA 0.773 5.242 4.470 -0.002 0.000 0.281 279 S C -0.630 173.964 174.600 -0.010 0.000 1.117 279 S CA -0.557 57.621 58.200 -0.036 0.000 0.873 279 S CB 1.785 64.890 63.200 -0.158 0.000 1.108 279 S HN 1.120 nan 8.310 nan 0.000 0.477 280 S N 1.298 116.981 115.700 -0.029 0.000 2.605 280 S HA 0.704 5.172 4.470 -0.002 0.000 0.308 280 S C -1.209 173.383 174.600 -0.014 0.000 1.113 280 S CA -0.635 57.568 58.200 0.004 0.000 1.049 280 S CB -0.047 63.173 63.200 0.033 0.000 1.001 280 S HN 0.575 nan 8.310 nan 0.000 0.480 281 I N 4.920 125.495 120.570 0.010 0.000 2.410 281 I HA 0.462 4.631 4.170 -0.002 0.000 0.286 281 I C -0.993 175.183 176.117 0.099 0.000 1.009 281 I CA -0.842 60.488 61.300 0.051 0.000 1.111 281 I CB 2.035 40.042 38.000 0.011 0.000 1.262 281 I HN 0.308 nan 8.210 nan 0.000 0.443 282 V N 6.538 126.521 119.914 0.114 0.000 2.487 282 V HA 0.383 4.502 4.120 -0.002 0.000 0.298 282 V C 0.039 176.137 176.094 0.006 0.000 1.028 282 V CA -0.882 61.449 62.300 0.052 0.000 0.860 282 V CB 1.836 33.683 31.823 0.041 0.000 0.991 282 V HN 0.621 nan 8.190 nan 0.000 0.427 283 K N 1.991 122.303 120.400 -0.147 0.000 2.098 283 K HA 0.571 4.890 4.320 -0.002 0.000 0.261 283 K C 0.194 176.677 176.600 -0.196 0.000 0.987 283 K CA -0.394 55.672 56.287 -0.368 0.000 0.916 283 K CB 1.436 33.562 32.500 -0.623 0.000 1.039 283 K HN 0.682 nan 8.250 nan 0.000 0.455 284 S N 0.008 115.604 115.700 -0.174 0.000 2.634 284 S HA 0.252 4.721 4.470 -0.002 0.000 0.261 284 S C 0.630 175.169 174.600 -0.101 0.000 1.271 284 S CA -0.708 57.442 58.200 -0.083 0.000 0.985 284 S CB 1.225 64.407 63.200 -0.031 0.000 0.968 284 S HN 0.745 nan 8.310 nan 0.000 0.568 285 G N -0.570 108.197 108.800 -0.056 0.000 2.546 285 G HA2 0.565 4.524 3.960 -0.002 0.000 0.239 285 G HA3 0.565 4.524 3.960 -0.002 0.000 0.239 285 G C 0.591 175.474 174.900 -0.028 0.000 1.476 285 G CA 0.020 45.091 45.100 -0.049 0.000 1.064 285 G HN 1.322 nan 8.290 nan 0.000 0.561 286 G N -1.558 107.237 108.800 -0.008 0.000 2.512 286 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.240 286 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.240 286 G C 1.059 175.983 174.900 0.038 0.000 1.246 286 G CA 0.175 45.286 45.100 0.020 0.000 0.919 286 G HN 0.959 nan 8.290 nan 0.000 0.577 287 L N 1.404 122.687 121.223 0.100 0.000 2.191 287 L HA 0.254 4.593 4.340 -0.002 0.000 0.212 287 L C 2.471 179.411 176.870 0.117 0.000 1.103 287 L CA 1.788 56.730 54.840 0.169 0.000 0.769 287 L CB -0.630 41.627 42.059 0.330 0.000 0.908 287 L HN 2.220 nan 8.230 nan 0.000 0.438 288 G N -2.111 106.730 108.800 0.069 0.000 2.143 288 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.175 288 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.175 288 G C 0.194 174.996 174.900 -0.162 0.000 1.004 288 G CA -0.288 44.735 45.100 -0.130 0.000 0.671 288 G HN 0.262 nan 8.290 nan 0.000 0.512 289 Y N 0.630 120.964 120.300 0.057 0.000 2.457 289 Y HA 0.388 4.937 4.550 -0.002 0.000 0.263 289 Y C 1.385 177.563 175.900 0.463 0.000 1.164 289 Y CA 0.408 58.688 58.100 0.301 0.000 1.274 289 Y CB 0.612 39.232 38.460 0.267 0.000 1.097 289 Y HN 0.163 nan 8.280 nan 0.000 0.523 290 K N -0.306 120.268 120.400 0.290 0.000 2.324 290 K HA 0.241 4.560 4.320 -0.002 0.000 0.253 290 K C -1.169 175.494 176.600 0.106 0.000 0.932 290 K CA -0.582 55.888 56.287 0.305 0.000 0.799 290 K CB 1.858 34.456 32.500 0.162 0.000 1.154 290 K HN 0.004 nan 8.250 nan 0.000 0.425 291 W N 1.641 122.995 121.300 0.090 0.000 2.520 291 W HA 0.086 4.744 4.660 -0.002 0.000 0.323 291 W C 1.074 177.625 176.519 0.054 0.000 1.062 291 W CA -0.521 56.887 57.345 0.105 0.000 1.215 291 W CB 2.044 31.609 29.460 0.175 0.000 1.340 291 W HN 0.796 nan 8.180 nan 0.000 0.516 292 S N 0.411 116.215 115.700 0.174 0.000 2.475 292 S HA 0.023 4.492 4.470 -0.002 0.000 0.224 292 S C 0.230 174.913 174.600 0.140 0.000 1.042 292 S CA 0.355 58.627 58.200 0.120 0.000 0.935 292 S CB 0.691 63.925 63.200 0.057 0.000 0.801 292 S HN 0.580 nan 8.310 nan 0.000 0.509 293 E N -0.116 120.183 120.200 0.165 0.000 2.335 293 E HA 0.538 4.886 4.350 -0.002 0.000 0.280 293 E C -1.997 174.687 176.600 0.140 0.000 0.918 293 E CA -0.722 55.761 56.400 0.139 0.000 0.765 293 E CB 1.692 31.447 29.700 0.091 0.000 1.218 293 E HN 0.375 nan 8.360 nan 0.000 0.425 294 I N 3.786 124.421 120.570 0.108 0.000 2.476 294 I HA 0.280 4.448 4.170 -0.002 0.000 0.281 294 I C -0.633 175.454 176.117 -0.051 0.000 1.040 294 I CA -0.494 60.806 61.300 0.000 0.000 1.094 294 I CB 1.619 39.590 38.000 -0.048 0.000 1.219 294 I HN 0.501 nan 8.210 nan 0.000 0.450 295 S N 4.501 120.150 115.700 -0.085 0.000 2.599 295 S HA 0.686 5.155 4.470 -0.002 0.000 0.287 295 S C -0.691 173.833 174.600 -0.127 0.000 1.105 295 S CA -0.790 57.369 58.200 -0.069 0.000 0.899 295 S CB 1.692 64.928 63.200 0.060 0.000 1.100 295 S HN 0.238 nan 8.310 nan 0.000 0.482 296 F N 1.524 121.507 119.950 0.055 0.000 2.418 296 F HA 0.525 5.050 4.527 -0.002 0.000 0.341 296 F C 1.132 177.001 175.800 0.114 0.000 1.120 296 F CA 0.129 58.184 58.000 0.092 0.000 1.232 296 F CB 0.818 39.890 39.000 0.120 0.000 1.175 296 F HN 0.311 nan 8.300 nan 0.000 0.569 297 K N 2.402 123.001 120.400 0.332 0.000 2.469 297 K HA 0.418 4.737 4.320 -0.002 0.000 0.254 297 K C -2.788 173.966 176.600 0.256 0.000 0.939 297 K CA -2.132 54.297 56.287 0.236 0.000 0.812 297 K CB 1.926 34.521 32.500 0.158 0.000 1.301 297 K HN 0.152 nan 8.250 nan 0.000 0.433 298 P HA 0.107 nan 4.420 nan 0.000 0.266 298 P C -1.255 176.149 177.300 0.173 0.000 1.195 298 P CA 0.008 63.219 63.100 0.185 0.000 0.768 298 P CB 0.610 32.393 31.700 0.139 0.000 0.838 299 A N 2.852 125.779 122.820 0.178 0.000 2.393 299 A HA 0.506 4.825 4.320 -0.002 0.000 0.306 299 A C -0.688 176.999 177.584 0.172 0.000 1.050 299 A CA -0.690 51.449 52.037 0.170 0.000 0.724 299 A CB 0.972 20.087 19.000 0.192 0.000 1.248 299 A HN 0.574 nan 8.150 nan 0.000 0.424 300 N N 0.132 118.926 118.700 0.157 0.000 2.466 300 N HA 0.615 5.354 4.740 -0.002 0.000 0.294 300 N C -1.659 174.002 175.510 0.251 0.000 1.129 300 N CA -0.265 52.881 53.050 0.160 0.000 0.931 300 N CB 1.574 40.099 38.487 0.063 0.000 1.193 300 N HN 0.642 nan 8.380 nan 0.000 0.500 301 Y N 1.080 121.447 120.300 0.111 0.000 2.513 301 Y HA 0.205 4.754 4.550 -0.002 0.000 0.340 301 Y C -1.534 174.480 175.900 0.191 0.000 1.055 301 Y CA -0.759 57.425 58.100 0.140 0.000 1.020 301 Y CB 1.426 39.982 38.460 0.160 0.000 1.301 301 Y HN 0.497 nan 8.280 nan 0.000 0.453 302 Q N 5.000 124.470 119.800 -0.549 0.000 2.397 302 Q HA 0.740 5.079 4.340 -0.002 0.000 0.275 302 Q C -1.961 173.813 176.000 -0.378 0.000 1.090 302 Q CA -0.882 54.752 55.803 -0.282 0.000 0.809 302 Q CB 3.302 31.913 28.738 -0.211 0.000 1.362 302 Q HN 0.728 nan 8.270 nan 0.000 0.431 303 Y N -2.464 117.679 120.300 -0.262 0.000 2.779 303 Y HA 0.732 5.281 4.550 -0.002 0.000 0.340 303 Y C -1.525 174.370 175.900 -0.008 0.000 1.252 303 Y CA -1.053 56.936 58.100 -0.184 0.000 1.072 303 Y CB 1.413 39.755 38.460 -0.196 0.000 1.343 303 Y HN 0.629 nan 8.280 nan 0.000 0.450 304 T N 1.749 116.393 114.554 0.150 0.000 2.893 304 T HA 0.629 4.978 4.350 -0.002 0.000 0.293 304 T C -1.720 173.153 174.700 0.288 0.000 1.027 304 T CA -0.817 61.328 62.100 0.075 0.000 0.988 304 T CB 1.403 70.271 68.868 0.001 0.000 1.043 304 T HN 0.786 nan 8.240 nan 0.000 0.461 305 Y N -1.294 119.035 120.300 0.048 0.000 2.625 305 Y HA 0.775 5.325 4.550 -0.001 0.000 0.338 305 Y C -0.625 175.301 175.900 0.043 0.000 1.123 305 Y CA -1.259 56.894 58.100 0.088 0.000 1.046 305 Y CB 0.749 39.310 38.460 0.167 0.000 1.299 305 Y HN 0.446 nan 8.280 nan 0.000 0.464 306 T N 3.133 117.773 114.554 0.143 0.000 2.837 306 T HA 0.545 4.894 4.350 -0.002 0.000 0.285 306 T C -0.863 173.865 174.700 0.047 0.000 0.984 306 T CA -0.731 61.380 62.100 0.019 0.000 1.049 306 T CB 0.865 69.766 68.868 0.055 0.000 0.947 306 T HN 0.696 nan 8.240 nan 0.000 0.472 307 R N 2.216 122.688 120.500 -0.047 0.000 2.512 307 R HA 0.223 4.562 4.340 -0.002 0.000 0.291 307 R C -1.261 175.030 176.300 -0.016 0.000 1.097 307 R CA -0.395 55.708 56.100 0.005 0.000 0.940 307 R CB 0.595 30.880 30.300 -0.025 0.000 1.198 307 R HN 0.713 nan 8.270 nan 0.000 0.429 308 D N 3.569 123.975 120.400 0.010 0.000 2.723 308 D HA -0.170 4.469 4.640 -0.002 0.000 0.236 308 D C 0.651 176.944 176.300 -0.010 0.000 1.138 308 D CA 1.826 55.826 54.000 0.001 0.000 0.676 308 D CB -0.937 39.860 40.800 -0.005 0.000 1.069 308 D HN 1.116 nan 8.370 nan 0.000 0.430 309 G N 0.318 109.114 108.800 -0.007 0.000 2.175 309 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.265 309 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.265 309 G C 0.107 174.990 174.900 -0.029 0.000 0.979 309 G CA 1.120 46.213 45.100 -0.012 0.000 0.663 309 G HN 0.753 nan 8.290 nan 0.000 0.533 310 E N -0.133 120.037 120.200 -0.050 0.000 2.238 310 E HA 0.673 5.022 4.350 -0.002 0.000 0.267 310 E C -0.829 175.703 176.600 -0.113 0.000 0.887 310 E CA -1.178 55.176 56.400 -0.075 0.000 0.769 310 E CB 1.684 31.333 29.700 -0.085 0.000 1.187 310 E HN 0.013 nan 8.360 nan 0.000 0.416 311 E N 2.091 122.224 120.200 -0.113 0.000 2.194 311 E HA 0.217 4.566 4.350 -0.002 0.000 0.284 311 E C -0.748 175.719 176.600 -0.223 0.000 1.035 311 E CA -0.485 55.831 56.400 -0.140 0.000 0.836 311 E CB 1.733 31.380 29.700 -0.087 0.000 1.070 311 E HN 0.332 nan 8.360 nan 0.000 0.401 312 V N 3.528 123.224 119.914 -0.364 0.000 2.435 312 V HA 0.237 4.356 4.120 -0.002 0.000 0.290 312 V C 0.363 176.193 176.094 -0.440 0.000 1.030 312 V CA -0.497 61.517 62.300 -0.477 0.000 0.881 312 V CB 1.914 33.279 31.823 -0.765 0.000 0.983 312 V HN 0.561 nan 8.190 nan 0.000 0.445 313 T N 4.758 119.067 114.554 -0.409 0.000 2.767 313 T HA 0.719 5.067 4.350 -0.002 0.000 0.284 313 T C -0.017 174.336 174.700 -0.579 0.000 0.973 313 T CA -0.156 61.722 62.100 -0.370 0.000 0.996 313 T CB 1.334 70.066 68.868 -0.226 0.000 0.927 313 T HN 0.931 nan 8.240 nan 0.000 0.456 314 A N 3.530 125.977 122.820 -0.622 0.000 2.413 314 A HA 0.760 5.078 4.320 -0.002 0.000 0.307 314 A C -1.098 176.259 177.584 -0.378 0.000 1.087 314 A CA -0.759 50.823 52.037 -0.758 0.000 0.750 314 A CB 1.108 19.573 19.000 -0.892 0.000 1.296 314 A HN 0.994 nan 8.150 nan 0.000 0.423 315 H N 0.143 119.067 119.070 -0.243 0.000 2.600 315 H HA 0.637 5.192 4.556 -0.002 0.000 0.357 315 H C -0.445 174.914 175.328 0.052 0.000 1.106 315 H CA -0.484 55.547 56.048 -0.027 0.000 1.193 315 H CB 2.266 32.062 29.762 0.057 0.000 1.594 315 H HN 0.816 nan 8.280 nan 0.000 0.526 316 T N 0.274 115.024 114.554 0.327 0.000 2.906 316 T HA 0.508 4.857 4.350 -0.002 0.000 0.295 316 T C -0.369 174.502 174.700 0.286 0.000 1.075 316 T CA -0.903 61.411 62.100 0.357 0.000 1.005 316 T CB 2.132 71.300 68.868 0.501 0.000 1.136 316 T HN 0.447 nan 8.240 nan 0.000 0.498 317 T N 1.237 115.941 114.554 0.251 0.000 2.879 317 T HA 0.528 4.877 4.350 -0.002 0.000 0.290 317 T C -0.866 173.946 174.700 0.187 0.000 0.993 317 T CA -0.604 61.613 62.100 0.195 0.000 0.975 317 T CB 0.925 69.880 68.868 0.145 0.000 0.981 317 T HN 1.038 nan 8.240 nan 0.000 0.439 318 C N 4.789 124.188 119.300 0.165 0.000 2.303 318 C HA 0.887 5.345 4.460 -0.002 0.000 0.326 318 C C 0.266 175.337 174.990 0.136 0.000 1.285 318 C CA -0.227 58.848 59.018 0.094 0.000 1.675 318 C CB -1.005 26.748 27.740 0.023 0.000 2.289 318 C HN 1.012 nan 8.230 nan 0.000 0.512 319 S N 4.794 120.596 115.700 0.171 0.000 2.627 319 S HA 0.864 5.332 4.470 -0.002 0.000 0.283 319 S C -0.658 174.095 174.600 0.256 0.000 1.127 319 S CA -0.333 58.002 58.200 0.227 0.000 0.863 319 S CB 1.190 64.518 63.200 0.214 0.000 1.121 319 S HN 1.859 nan 8.310 nan 0.000 0.479 320 V N -0.984 119.059 119.914 0.216 0.000 3.074 320 V HA 0.774 4.893 4.120 -0.002 0.000 0.314 320 V C -0.721 175.504 176.094 0.218 0.000 1.117 320 V CA -0.773 61.601 62.300 0.124 0.000 1.014 320 V CB 1.408 33.113 31.823 -0.197 0.000 1.057 320 V HN 1.141 nan 8.190 nan 0.000 0.438 321 N N -0.015 118.814 118.700 0.215 0.000 2.416 321 N HA 0.561 5.300 4.740 -0.002 0.000 0.276 321 N C 0.457 176.061 175.510 0.157 0.000 1.261 321 N CA -0.153 53.060 53.050 0.271 0.000 0.790 321 N CB 2.043 40.855 38.487 0.542 0.000 1.554 321 N HN 1.765 nan 8.380 nan 0.000 0.481 322 G N 1.796 110.680 108.800 0.139 0.000 2.198 322 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.260 322 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.260 322 G C 0.396 175.324 174.900 0.048 0.000 1.025 322 G CA 0.768 45.916 45.100 0.081 0.000 0.769 322 G HN 0.542 nan 8.290 nan 0.000 0.507 323 M N -0.683 118.958 119.600 0.068 0.000 2.232 323 M HA 0.370 4.848 4.480 -0.002 0.000 0.321 323 M C -0.098 176.273 176.300 0.118 0.000 1.101 323 M CA 0.196 55.546 55.300 0.084 0.000 1.181 323 M CB 0.134 32.820 32.600 0.144 0.000 1.432 323 M HN 0.100 nan 8.290 nan 0.000 0.457 324 N N 1.469 120.264 118.700 0.158 0.000 2.399 324 N HA 0.325 5.063 4.740 -0.002 0.000 0.295 324 N C -1.431 174.235 175.510 0.260 0.000 1.048 324 N CA -0.527 52.653 53.050 0.218 0.000 0.886 324 N CB 1.477 40.177 38.487 0.355 0.000 1.185 324 N HN 0.556 nan 8.380 nan 0.000 0.487 325 D N 1.750 122.258 120.400 0.181 0.000 2.313 325 D HA 0.319 4.958 4.640 -0.002 0.000 0.239 325 D C -0.359 176.002 176.300 0.102 0.000 1.142 325 D CA 0.225 54.298 54.000 0.121 0.000 0.847 325 D CB 0.615 41.442 40.800 0.044 0.000 1.082 325 D HN 0.232 nan 8.370 nan 0.000 0.480 326 F N 1.454 121.168 119.950 -0.394 0.000 2.557 326 F HA 0.429 4.955 4.527 -0.002 0.000 0.336 326 F C 0.720 176.235 175.800 -0.475 0.000 1.058 326 F CA -1.004 56.676 58.000 -0.532 0.000 0.988 326 F CB 1.299 39.680 39.000 -1.032 0.000 1.275 326 F HN 0.303 nan 8.300 nan 0.000 0.488 327 N N -0.576 118.104 118.700 -0.032 0.000 2.708 327 N HA 0.582 5.320 4.740 -0.002 0.000 0.257 327 N C -2.212 173.481 175.510 0.306 0.000 1.373 327 N CA -0.726 52.410 53.050 0.142 0.000 0.843 327 N CB 2.182 40.685 38.487 0.028 0.000 1.503 327 N HN 0.388 nan 8.380 nan 0.000 0.504 328 F N 0.836 120.844 119.950 0.097 0.000 2.562 328 F HA 0.501 5.026 4.527 -0.002 0.000 0.319 328 F C -1.431 174.303 175.800 -0.110 0.000 1.154 328 F CA -0.720 57.279 58.000 -0.002 0.000 0.931 328 F CB 1.686 40.634 39.000 -0.087 0.000 1.198 328 F HN 0.749 nan 8.300 nan 0.000 0.444 329 N N 3.915 121.954 118.700 -1.103 0.000 2.564 329 N HA 0.324 5.063 4.740 -0.002 0.000 0.248 329 N C 0.601 175.520 175.510 -0.985 0.000 0.986 329 N CA -0.061 52.521 53.050 -0.780 0.000 0.921 329 N CB 1.377 39.630 38.487 -0.390 0.000 1.136 329 N HN 0.920 nan 8.380 nan 0.000 0.509 330 G N 1.759 110.129 108.800 -0.716 0.000 2.813 330 G HA2 0.387 4.346 3.960 -0.002 0.000 0.209 330 G HA3 0.387 4.346 3.960 -0.002 0.000 0.209 330 G C 0.584 175.434 174.900 -0.082 0.000 1.150 330 G CA 0.411 45.386 45.100 -0.207 0.000 0.785 330 G HN 0.815 nan 8.290 nan 0.000 0.535 331 G N -1.486 107.236 108.800 -0.130 0.000 2.339 331 G HA2 0.169 4.128 3.960 -0.002 0.000 0.381 331 G HA3 0.169 4.128 3.960 -0.002 0.000 0.381 331 G C 0.208 175.074 174.900 -0.057 0.000 1.400 331 G CA 0.106 45.162 45.100 -0.073 0.000 1.002 331 G HN 0.146 nan 8.290 nan 0.000 0.633 332 S N -0.419 115.254 115.700 -0.046 0.000 2.593 332 S HA 0.254 4.722 4.470 -0.002 0.000 0.217 332 S C 1.291 175.872 174.600 -0.031 0.000 0.966 332 S CA -0.092 58.087 58.200 -0.037 0.000 0.914 332 S CB -0.356 62.823 63.200 -0.034 0.000 0.776 332 S HN 0.454 nan 8.310 nan 0.000 0.523 333 L N 1.882 123.084 121.223 -0.036 0.000 2.452 333 L HA 0.173 4.512 4.340 -0.002 0.000 0.267 333 L C -1.557 175.274 176.870 -0.066 0.000 1.188 333 L CA -1.722 53.088 54.840 -0.049 0.000 0.821 333 L CB -0.011 42.013 42.059 -0.059 0.000 1.102 333 L HN -0.073 nan 8.230 nan 0.000 0.470 334 P HA -0.133 nan 4.420 nan 0.000 0.219 334 P C 1.118 178.275 177.300 -0.238 0.000 1.146 334 P CA 1.126 64.181 63.100 -0.075 0.000 0.808 334 P CB 0.060 31.731 31.700 -0.047 0.000 0.779 335 T N -5.672 108.640 114.554 -0.404 0.000 3.107 335 T HA 0.109 4.458 4.350 -0.002 0.000 0.249 335 T C 0.362 174.759 174.700 -0.506 0.000 1.096 335 T CA -0.214 61.322 62.100 -0.939 0.000 1.012 335 T CB -0.397 68.110 68.868 -0.601 0.000 0.977 335 T HN -0.079 nan 8.240 nan 0.000 0.527 336 D N 1.819 122.133 120.400 -0.143 0.000 2.225 336 D HA 0.305 4.944 4.640 -0.002 0.000 0.248 336 D C -0.599 175.865 176.300 0.274 0.000 1.096 336 D CA -0.770 53.276 54.000 0.077 0.000 0.863 336 D CB 0.869 41.693 40.800 0.041 0.000 1.156 336 D HN 0.181 nan 8.370 nan 0.000 0.450 337 F N 2.970 123.073 119.950 0.255 0.000 2.538 337 F HA 0.245 4.770 4.527 -0.002 0.000 0.371 337 F C -0.610 175.380 175.800 0.317 0.000 1.087 337 F CA -0.135 58.068 58.000 0.339 0.000 1.250 337 F CB 0.374 39.549 39.000 0.293 0.000 1.110 337 F HN -0.004 nan 8.300 nan 0.000 0.570 338 V N 7.588 127.376 119.914 -0.209 0.000 3.012 338 V HA 0.423 4.542 4.120 -0.002 0.000 0.307 338 V C -0.534 175.381 176.094 -0.297 0.000 1.166 338 V CA -0.931 61.197 62.300 -0.287 0.000 0.974 338 V CB 2.295 34.074 31.823 -0.074 0.000 1.040 338 V HN 0.582 nan 8.190 nan 0.000 0.428 339 I N 2.498 122.938 120.570 -0.217 0.000 2.448 339 I HA 0.290 4.459 4.170 -0.002 0.000 0.281 339 I C 1.069 177.238 176.117 0.086 0.000 1.027 339 I CA -0.067 61.222 61.300 -0.017 0.000 1.111 339 I CB 1.992 39.968 38.000 -0.039 0.000 1.236 339 I HN 0.611 nan 8.210 nan 0.000 0.452 340 S N 4.315 120.076 115.700 0.101 0.000 2.383 340 S HA -0.016 4.453 4.470 -0.002 0.000 0.227 340 S C 0.862 175.514 174.600 0.087 0.000 1.026 340 S CA 1.146 59.387 58.200 0.069 0.000 0.981 340 S CB -0.026 63.209 63.200 0.060 0.000 0.818 340 S HN 0.620 nan 8.310 nan 0.000 0.472 341 R N 0.070 120.652 120.500 0.137 0.000 2.508 341 R HA 0.356 4.694 4.340 -0.002 0.000 0.283 341 R C -2.167 174.254 176.300 0.201 0.000 1.120 341 R CA -0.656 55.517 56.100 0.121 0.000 0.958 341 R CB 1.107 31.456 30.300 0.081 0.000 1.215 341 R HN 0.313 nan 8.270 nan 0.000 0.427 342 Y N 0.420 120.774 120.300 0.089 0.000 2.442 342 Y HA 0.535 5.084 4.550 -0.002 0.000 0.344 342 Y C -0.948 174.972 175.900 0.033 0.000 0.976 342 Y CA -1.079 57.033 58.100 0.019 0.000 1.040 342 Y CB 1.565 40.006 38.460 -0.031 0.000 1.228 342 Y HN 0.403 nan 8.280 nan 0.000 0.451 343 E N 2.749 122.996 120.200 0.079 0.000 2.301 343 E HA 0.586 4.935 4.350 -0.002 0.000 0.275 343 E C -1.194 175.442 176.600 0.059 0.000 1.030 343 E CA -1.007 55.447 56.400 0.091 0.000 0.852 343 E CB 2.277 32.109 29.700 0.221 0.000 1.060 343 E HN 0.532 nan 8.360 nan 0.000 0.401 344 V N 3.970 123.911 119.914 0.044 0.000 2.638 344 V HA 0.331 4.449 4.120 -0.002 0.000 0.306 344 V C -0.136 175.997 176.094 0.066 0.000 1.052 344 V CA -0.865 61.400 62.300 -0.059 0.000 0.885 344 V CB 1.473 32.977 31.823 -0.531 0.000 0.999 344 V HN 0.540 nan 8.190 nan 0.000 0.424 345 I N 1.819 122.415 120.570 0.043 0.000 2.385 345 I HA 0.704 4.872 4.170 -0.002 0.000 0.294 345 I C -0.216 175.894 176.117 -0.012 0.000 0.988 345 I CA -0.287 60.979 61.300 -0.057 0.000 1.265 345 I CB 1.077 38.936 38.000 -0.235 0.000 1.388 345 I HN 0.548 nan 8.210 nan 0.000 0.480 346 K N 3.585 123.988 120.400 0.004 0.000 2.047 346 K HA 0.382 4.701 4.320 -0.002 0.000 0.244 346 K C 0.284 176.875 176.600 -0.015 0.000 1.048 346 K CA -0.794 55.517 56.287 0.041 0.000 0.871 346 K CB 1.150 33.715 32.500 0.107 0.000 1.445 346 K HN 0.524 nan 8.250 nan 0.000 0.514 347 E N 1.282 121.480 120.200 -0.003 0.000 2.478 347 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 347 E C 0.660 177.183 176.600 -0.127 0.000 1.046 347 E CA 0.676 57.045 56.400 -0.051 0.000 0.870 347 E CB -0.085 29.603 29.700 -0.020 0.000 0.818 347 E HN 0.367 nan 8.360 nan 0.000 0.527 348 N N -0.060 118.573 118.700 -0.111 0.000 2.270 348 N HA -0.005 4.733 4.740 -0.002 0.000 0.198 348 N C -0.110 175.251 175.510 -0.249 0.000 1.117 348 N CA -0.019 52.938 53.050 -0.154 0.000 0.845 348 N CB 0.505 38.959 38.487 -0.055 0.000 0.980 348 N HN -0.196 nan 8.380 nan 0.000 0.486 349 S N -0.334 115.199 115.700 -0.278 0.000 2.681 349 S HA 0.574 5.042 4.470 -0.002 0.000 0.299 349 S C -1.158 173.168 174.600 -0.457 0.000 1.113 349 S CA -0.506 57.534 58.200 -0.267 0.000 1.013 349 S CB 0.973 64.090 63.200 -0.139 0.000 1.076 349 S HN 0.158 nan 8.310 nan 0.000 0.534 350 Y N -0.241 119.982 120.300 -0.127 0.000 2.545 350 Y HA 0.593 5.142 4.550 -0.002 0.000 0.348 350 Y C -0.386 175.290 175.900 -0.374 0.000 1.002 350 Y CA -0.959 56.970 58.100 -0.285 0.000 1.039 350 Y CB 1.421 39.575 38.460 -0.511 0.000 1.271 350 Y HN 0.329 nan 8.280 nan 0.000 0.467 351 V N 3.024 122.855 119.914 -0.138 0.000 2.459 351 V HA 0.420 4.539 4.120 -0.002 0.000 0.295 351 V C -1.289 174.686 176.094 -0.199 0.000 1.029 351 V CA -1.133 61.100 62.300 -0.111 0.000 0.874 351 V CB 1.185 33.010 31.823 0.004 0.000 0.985 351 V HN 0.602 nan 8.190 nan 0.000 0.438 352 Y N 2.821 123.190 120.300 0.114 0.000 2.393 352 Y HA 0.686 5.235 4.550 -0.002 0.000 0.341 352 Y C -0.099 175.841 175.900 0.067 0.000 0.988 352 Y CA -1.008 57.149 58.100 0.095 0.000 1.078 352 Y CB 2.166 40.658 38.460 0.052 0.000 1.203 352 Y HN 0.321 nan 8.280 nan 0.000 0.453 353 V N 3.767 123.850 119.914 0.282 0.000 2.376 353 V HA 0.226 4.345 4.120 -0.002 0.000 0.287 353 V C -0.694 175.606 176.094 0.343 0.000 1.015 353 V CA -1.051 61.379 62.300 0.217 0.000 0.834 353 V CB 1.228 33.101 31.823 0.084 0.000 1.001 353 V HN 0.725 nan 8.190 nan 0.000 0.428 354 D N 3.287 123.859 120.400 0.287 0.000 2.304 354 D HA 0.336 4.974 4.640 -0.002 0.000 0.250 354 D C -0.882 175.667 176.300 0.417 0.000 1.107 354 D CA 0.234 54.410 54.000 0.294 0.000 0.885 354 D CB 2.088 43.006 40.800 0.197 0.000 1.192 354 D HN 0.584 nan 8.370 nan 0.000 0.436 355 Y N 1.563 122.057 120.300 0.324 0.000 2.457 355 Y HA 0.443 4.992 4.550 -0.003 0.000 0.343 355 Y C -1.729 174.349 175.900 0.297 0.000 0.994 355 Y CA -1.093 57.213 58.100 0.344 0.000 1.031 355 Y CB 1.585 40.324 38.460 0.466 0.000 1.246 355 Y HN 0.513 nan 8.280 nan 0.000 0.449 356 W N 7.489 128.386 121.300 -0.671 0.000 3.127 356 W HA 0.563 5.222 4.660 -0.002 0.000 0.330 356 W C -2.113 173.567 176.519 -1.397 0.000 1.187 356 W CA -0.518 56.267 57.345 -0.934 0.000 1.198 356 W CB 1.473 30.667 29.460 -0.444 0.000 1.408 356 W HN 0.698 nan 8.180 nan 0.000 0.529 357 D N 1.657 120.413 120.400 -2.740 0.000 2.570 357 D HA 0.232 4.870 4.640 -0.002 0.000 0.244 357 D C 0.014 174.913 176.300 -2.336 0.000 1.178 357 D CA -0.508 52.211 54.000 -2.136 0.000 0.881 357 D CB 1.614 41.793 40.800 -1.035 0.000 1.453 357 D HN 0.328 nan 8.370 nan 0.000 0.447 358 D N -0.356 119.106 120.400 -1.563 0.000 2.319 358 D HA 0.019 4.658 4.640 -0.002 0.000 0.230 358 D C 0.012 176.056 176.300 -0.425 0.000 1.094 358 D CA -0.227 53.247 54.000 -0.878 0.000 0.856 358 D CB -0.544 39.996 40.800 -0.434 0.000 0.915 358 D HN 0.344 nan 8.370 nan 0.000 0.517 359 S N -0.575 114.888 115.700 -0.394 0.000 2.585 359 S HA 0.049 4.518 4.470 -0.002 0.000 0.273 359 S C 1.165 175.718 174.600 -0.078 0.000 1.339 359 S CA -0.559 57.531 58.200 -0.183 0.000 1.028 359 S CB 1.795 64.916 63.200 -0.132 0.000 0.906 359 S HN -0.046 nan 8.310 nan 0.000 0.528 360 Q N 1.274 121.039 119.800 -0.057 0.000 2.224 360 Q HA -0.040 4.299 4.340 -0.002 0.000 0.203 360 Q C 2.466 178.447 176.000 -0.031 0.000 0.970 360 Q CA 1.571 57.354 55.803 -0.034 0.000 0.865 360 Q CB -1.005 27.710 28.738 -0.038 0.000 0.922 360 Q HN 0.942 nan 8.270 nan 0.000 0.445 361 A N 0.154 122.956 122.820 -0.029 0.000 1.902 361 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 361 A C 1.922 179.503 177.584 -0.005 0.000 1.181 361 A CA 1.061 53.066 52.037 -0.053 0.000 0.623 361 A CB -0.768 18.211 19.000 -0.034 0.000 0.818 361 A HN 0.342 nan 8.150 nan 0.000 0.443 362 F N 1.168 121.069 119.950 -0.081 0.000 2.146 362 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 362 F C 2.522 178.281 175.800 -0.068 0.000 1.096 362 F CA 1.958 59.924 58.000 -0.057 0.000 1.275 362 F CB -0.134 38.776 39.000 -0.150 0.000 1.008 362 F HN 0.328 nan 8.300 nan 0.000 0.480 363 R N 0.065 120.630 120.500 0.109 0.000 2.189 363 R HA -0.102 4.237 4.340 -0.002 0.000 0.223 363 R C 0.914 177.175 176.300 -0.064 0.000 1.092 363 R CA 1.673 57.802 56.100 0.048 0.000 0.989 363 R CB -0.735 29.609 30.300 0.072 0.000 0.876 363 R HN 0.198 nan 8.270 nan 0.000 0.457 364 N N 0.630 119.272 118.700 -0.097 0.000 2.383 364 N HA 0.076 4.814 4.740 -0.002 0.000 0.192 364 N C -0.265 175.136 175.510 -0.183 0.000 1.141 364 N CA 0.334 53.304 53.050 -0.134 0.000 0.851 364 N CB 0.280 38.684 38.487 -0.139 0.000 0.976 364 N HN 0.305 nan 8.380 nan 0.000 0.465 365 M N 1.554 121.025 119.600 -0.215 0.000 2.350 365 M HA 0.114 4.593 4.480 -0.002 0.000 0.338 365 M C -0.195 176.004 176.300 -0.169 0.000 1.559 365 M CA -0.031 55.148 55.300 -0.203 0.000 1.217 365 M CB 0.280 32.718 32.600 -0.270 0.000 1.808 365 M HN -0.167 nan 8.290 nan 0.000 0.458 366 V N 1.313 121.148 119.914 -0.132 0.000 2.971 366 V HA 0.495 4.614 4.120 -0.002 0.000 0.309 366 V C -0.772 175.291 176.094 -0.052 0.000 1.130 366 V CA -1.026 61.160 62.300 -0.189 0.000 0.964 366 V CB 1.589 33.194 31.823 -0.364 0.000 1.029 366 V HN 0.802 nan 8.190 nan 0.000 0.427 367 Y N 0.475 120.786 120.300 0.018 0.000 3.037 367 Y HA -0.159 4.389 4.550 -0.002 0.000 0.204 367 Y C 0.290 176.202 175.900 0.020 0.000 1.275 367 Y CA 0.382 58.483 58.100 0.002 0.000 1.066 367 Y CB -2.221 36.231 38.460 -0.013 0.000 1.305 367 Y HN 0.587 nan 8.280 nan 0.000 0.499 368 V N 1.524 121.528 119.914 0.150 0.000 2.488 368 V HA 0.153 4.272 4.120 -0.002 0.000 0.277 368 V C 1.451 177.591 176.094 0.078 0.000 1.046 368 V CA 0.243 62.605 62.300 0.103 0.000 0.986 368 V CB 1.703 33.558 31.823 0.054 0.000 0.989 368 V HN 0.561 nan 8.190 nan 0.000 0.475 369 R N 3.159 123.704 120.500 0.075 0.000 2.156 369 R HA 0.194 4.532 4.340 -0.002 0.000 0.207 369 R C 0.730 177.052 176.300 0.036 0.000 1.040 369 R CA 0.672 56.798 56.100 0.044 0.000 1.013 369 R CB 0.456 30.780 30.300 0.040 0.000 0.931 369 R HN 0.653 nan 8.270 nan 0.000 0.465 370 S N -0.318 115.414 115.700 0.052 0.000 2.537 370 S HA 0.524 4.993 4.470 -0.002 0.000 0.270 370 S C -1.889 172.752 174.600 0.068 0.000 1.142 370 S CA -0.791 57.436 58.200 0.046 0.000 0.870 370 S CB 1.545 64.771 63.200 0.043 0.000 1.112 370 S HN 0.193 nan 8.310 nan 0.000 0.466 371 L N 3.318 124.575 121.223 0.058 0.000 2.516 371 L HA 0.859 5.198 4.340 -0.002 0.000 0.267 371 L C -1.040 175.877 176.870 0.080 0.000 0.957 371 L CA -0.271 54.625 54.840 0.093 0.000 0.860 371 L CB 1.552 43.639 42.059 0.048 0.000 1.265 371 L HN 0.860 nan 8.230 nan 0.000 0.403 372 A N 3.808 126.710 122.820 0.137 0.000 2.414 372 A HA 0.964 5.283 4.320 -0.002 0.000 0.306 372 A C -1.148 176.553 177.584 0.195 0.000 1.054 372 A CA -0.152 51.956 52.037 0.119 0.000 0.724 372 A CB 1.888 20.944 19.000 0.094 0.000 1.267 372 A HN 0.881 nan 8.150 nan 0.000 0.418 373 A N 1.375 124.298 122.820 0.172 0.000 2.365 373 A HA 0.734 5.052 4.320 -0.002 0.000 0.318 373 A C -0.672 177.009 177.584 0.162 0.000 1.091 373 A CA -0.652 51.525 52.037 0.233 0.000 0.763 373 A CB 1.004 20.174 19.000 0.285 0.000 1.248 373 A HN 0.857 nan 8.150 nan 0.000 0.442 374 N N 1.891 120.687 118.700 0.160 0.000 2.626 374 N HA 0.561 5.300 4.740 -0.002 0.000 0.249 374 N C -1.450 174.126 175.510 0.110 0.000 1.021 374 N CA -0.134 52.986 53.050 0.118 0.000 0.886 374 N CB 0.220 38.766 38.487 0.099 0.000 1.149 374 N HN 0.560 nan 8.380 nan 0.000 0.517 375 L N 1.621 122.910 121.223 0.110 0.000 2.354 375 L HA 0.573 4.912 4.340 -0.002 0.000 0.269 375 L C 0.181 177.111 176.870 0.100 0.000 1.005 375 L CA -1.257 53.642 54.840 0.097 0.000 0.819 375 L CB 1.522 43.649 42.059 0.113 0.000 1.311 375 L HN 0.373 nan 8.230 nan 0.000 0.423 376 N N 0.548 119.290 118.700 0.071 0.000 2.444 376 N HA 0.168 4.907 4.740 -0.002 0.000 0.255 376 N C -0.185 175.352 175.510 0.046 0.000 1.255 376 N CA -0.174 52.911 53.050 0.059 0.000 0.933 376 N CB 1.102 39.611 38.487 0.036 0.000 1.143 376 N HN 0.694 nan 8.380 nan 0.000 0.453 377 S N -0.806 114.906 115.700 0.020 0.000 2.669 377 S HA 0.604 5.073 4.470 -0.002 0.000 0.270 377 S C 0.003 174.547 174.600 -0.093 0.000 1.225 377 S CA -0.747 57.398 58.200 -0.091 0.000 0.991 377 S CB 1.512 64.607 63.200 -0.175 0.000 0.987 377 S HN 0.375 nan 8.310 nan 0.000 0.552 378 V N 0.933 120.750 119.914 -0.161 0.000 2.971 378 V HA 0.567 4.686 4.120 -0.002 0.000 0.309 378 V C -1.411 174.601 176.094 -0.137 0.000 1.130 378 V CA -1.154 61.082 62.300 -0.107 0.000 0.964 378 V CB 1.735 33.507 31.823 -0.084 0.000 1.029 378 V HN 0.968 nan 8.190 nan 0.000 0.427 379 I N 5.098 125.619 120.570 -0.081 0.000 2.336 379 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 379 I C -0.531 175.506 176.117 -0.132 0.000 0.991 379 I CA -0.342 60.913 61.300 -0.076 0.000 1.227 379 I CB 1.400 39.396 38.000 -0.007 0.000 1.366 379 I HN 0.502 nan 8.210 nan 0.000 0.466 380 C N 4.412 123.576 119.300 -0.226 0.000 2.281 380 C HA 0.579 5.038 4.460 -0.002 0.000 0.325 380 C C 0.632 175.579 174.990 -0.072 0.000 1.282 380 C CA -0.457 58.331 59.018 -0.384 0.000 1.640 380 C CB 0.543 27.987 27.740 -0.493 0.000 2.288 380 C HN 0.797 nan 8.230 nan 0.000 0.507 381 T N 0.493 115.097 114.554 0.083 0.000 2.863 381 T HA 0.708 5.057 4.350 -0.002 0.000 0.285 381 T C 0.081 174.815 174.700 0.058 0.000 1.009 381 T CA -0.314 61.820 62.100 0.057 0.000 0.989 381 T CB 1.704 70.608 68.868 0.060 0.000 1.004 381 T HN 0.856 nan 8.240 nan 0.000 0.455 382 G N 0.652 109.452 108.800 0.000 0.000 2.390 382 G HA2 0.540 4.498 3.960 -0.002 0.000 0.270 382 G HA3 0.540 4.498 3.960 -0.002 0.000 0.270 382 G C 0.411 175.300 174.900 -0.020 0.000 1.211 382 G CA -0.453 44.628 45.100 -0.033 0.000 0.842 382 G HN 1.020 nan 8.290 nan 0.000 0.519 383 G N 0.764 109.549 108.800 -0.024 0.000 2.537 383 G HA2 0.469 4.428 3.960 -0.002 0.000 0.297 383 G HA3 0.469 4.428 3.960 -0.002 0.000 0.297 383 G C -0.626 174.255 174.900 -0.032 0.000 1.310 383 G CA -0.567 44.517 45.100 -0.026 0.000 1.027 383 G HN 0.503 nan 8.290 nan 0.000 0.505 384 D N -1.234 119.144 120.400 -0.038 0.000 2.313 384 D HA 0.395 5.034 4.640 -0.002 0.000 0.247 384 D C -1.152 175.113 176.300 -0.058 0.000 1.094 384 D CA 0.513 54.485 54.000 -0.046 0.000 0.925 384 D CB 1.376 42.140 40.800 -0.060 0.000 1.188 384 D HN 0.229 nan 8.370 nan 0.000 0.430 385 Y N 0.288 120.453 120.300 -0.225 0.000 2.332 385 Y HA 0.270 4.819 4.550 -0.002 0.000 0.325 385 Y C -0.957 174.628 175.900 -0.524 0.000 1.054 385 Y CA -0.523 57.347 58.100 -0.384 0.000 1.119 385 Y CB 1.256 39.421 38.460 -0.491 0.000 1.168 385 Y HN 0.178 nan 8.280 nan 0.000 0.439 386 S N 5.929 121.120 115.700 -0.848 0.000 2.525 386 S HA 0.452 4.921 4.470 -0.002 0.000 0.278 386 S C -1.053 172.997 174.600 -0.916 0.000 1.234 386 S CA -0.352 57.495 58.200 -0.588 0.000 1.058 386 S CB 0.252 63.322 63.200 -0.217 0.000 0.983 386 S HN 0.495 nan 8.310 nan 0.000 0.495 387 F N 1.928 121.557 119.950 -0.535 0.000 2.303 387 F HA 0.412 4.937 4.527 -0.002 0.000 0.368 387 F C 0.770 176.107 175.800 -0.771 0.000 1.105 387 F CA -0.817 56.736 58.000 -0.746 0.000 1.153 387 F CB 0.424 38.746 39.000 -1.130 0.000 1.362 387 F HN 0.641 nan 8.300 nan 0.000 0.511 388 A N 6.086 128.447 122.820 -0.765 0.000 2.655 388 A HA 0.374 4.693 4.320 -0.002 0.000 0.297 388 A C 0.180 177.424 177.584 -0.567 0.000 1.461 388 A CA -0.293 50.844 52.037 -1.499 0.000 1.146 388 A CB -0.709 17.498 19.000 -1.322 0.000 1.108 388 A HN 0.757 nan 8.150 nan 0.000 0.550 389 L N 3.275 124.235 121.223 -0.440 0.000 2.436 389 L HA 0.166 4.505 4.340 -0.002 0.000 0.265 389 L C -1.215 175.549 176.870 -0.177 0.000 1.168 389 L CA -1.664 53.059 54.840 -0.195 0.000 0.815 389 L CB 0.546 42.575 42.059 -0.050 0.000 1.109 389 L HN 0.411 nan 8.230 nan 0.000 0.462 390 P HA -0.086 nan 4.420 nan 0.000 0.216 390 P C -0.256 177.047 177.300 0.004 0.000 1.150 390 P CA 0.944 63.930 63.100 -0.189 0.000 0.837 390 P CB 0.281 31.821 31.700 -0.266 0.000 0.786 391 V N -2.117 117.822 119.914 0.043 0.000 2.888 391 V HA 0.723 4.842 4.120 -0.002 0.000 0.309 391 V C 0.144 176.374 176.094 0.228 0.000 1.114 391 V CA -0.137 62.268 62.300 0.176 0.000 0.940 391 V CB 1.356 33.316 31.823 0.229 0.000 1.021 391 V HN 0.392 nan 8.190 nan 0.000 0.426 392 G N 2.874 111.781 108.800 0.179 0.000 2.612 392 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.686 392 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.686 392 G C -1.016 173.978 174.900 0.158 0.000 1.274 392 G CA -0.877 44.320 45.100 0.162 0.000 0.849 392 G HN 0.603 nan 8.290 nan 0.000 0.595 393 Q N -0.798 119.056 119.800 0.090 0.000 2.392 393 Q HA 0.214 4.553 4.340 -0.002 0.000 0.262 393 Q C -0.021 176.096 176.000 0.195 0.000 1.003 393 Q CA 0.189 56.014 55.803 0.038 0.000 0.888 393 Q CB 0.539 29.273 28.738 -0.005 0.000 1.260 393 Q HN 0.504 nan 8.270 nan 0.000 0.435 394 W N 3.185 124.430 121.300 -0.092 0.000 2.311 394 W HA 0.305 4.964 4.660 -0.002 0.000 0.310 394 W C -1.944 174.464 176.519 -0.186 0.000 1.274 394 W CA -2.626 54.635 57.345 -0.141 0.000 1.215 394 W CB -0.532 28.853 29.460 -0.125 0.000 1.227 394 W HN 0.395 nan 8.180 nan 0.000 0.523 395 P HA 0.186 nan 4.420 nan 0.000 0.274 395 P C -0.674 176.619 177.300 -0.011 0.000 1.231 395 P CA -0.141 62.829 63.100 -0.217 0.000 0.790 395 P CB 0.978 32.230 31.700 -0.746 0.000 0.951 396 V N 3.420 123.349 119.914 0.025 0.000 2.525 396 V HA 0.355 4.474 4.120 -0.002 0.000 0.299 396 V C -0.076 176.070 176.094 0.085 0.000 1.034 396 V CA -0.616 61.719 62.300 0.058 0.000 0.863 396 V CB 1.697 33.521 31.823 0.001 0.000 0.999 396 V HN 0.575 nan 8.190 nan 0.000 0.423 397 M N 4.065 123.762 119.600 0.161 0.000 2.185 397 M HA 0.586 5.064 4.480 -0.002 0.000 0.357 397 M C -0.240 176.078 176.300 0.031 0.000 1.260 397 M CA 0.620 55.984 55.300 0.107 0.000 1.124 397 M CB 1.121 33.786 32.600 0.109 0.000 1.600 397 M HN 0.830 nan 8.290 nan 0.000 0.467 398 T N 3.204 117.781 114.554 0.038 0.000 2.894 398 T HA 0.759 5.108 4.350 -0.002 0.000 0.309 398 T C -0.394 174.338 174.700 0.053 0.000 1.208 398 T CA 0.547 62.659 62.100 0.020 0.000 1.016 398 T CB 1.258 70.131 68.868 0.008 0.000 1.192 398 T HN 1.314 nan 8.240 nan 0.000 0.491 399 G N 1.020 109.837 108.800 0.028 0.000 2.660 399 G HA2 0.445 4.404 3.960 -0.002 0.000 0.215 399 G HA3 0.445 4.404 3.960 -0.002 0.000 0.215 399 G C 0.434 175.374 174.900 0.066 0.000 1.345 399 G CA 0.251 45.379 45.100 0.048 0.000 0.877 399 G HN 2.581 nan 8.290 nan 0.000 0.549 400 G N -2.095 106.764 108.800 0.097 0.000 2.788 400 G HA2 0.592 4.551 3.960 -0.002 0.000 0.686 400 G HA3 0.592 4.551 3.960 -0.002 0.000 0.686 400 G C -0.109 174.820 174.900 0.047 0.000 1.147 400 G CA 0.846 46.017 45.100 0.118 0.000 0.755 400 G HN 3.010 nan 8.290 nan 0.000 0.634 401 A N 0.162 123.023 122.820 0.069 0.000 2.594 401 A HA 1.074 5.392 4.320 -0.002 0.000 0.296 401 A C -0.221 177.402 177.584 0.065 0.000 1.056 401 A CA 0.329 52.394 52.037 0.048 0.000 0.693 401 A CB 1.433 20.469 19.000 0.060 0.000 1.278 401 A HN 2.550 nan 8.150 nan 0.000 0.408 402 V N -0.662 119.263 119.914 0.018 0.000 3.049 402 V HA 0.962 5.081 4.120 -0.002 0.000 0.309 402 V C -0.148 175.945 176.094 -0.001 0.000 1.148 402 V CA -0.233 62.085 62.300 0.030 0.000 0.990 402 V CB 1.557 33.383 31.823 0.006 0.000 1.039 402 V HN 1.715 nan 8.190 nan 0.000 0.430 403 S N 2.979 118.702 115.700 0.038 0.000 2.549 403 S HA 0.879 5.347 4.470 -0.002 0.000 0.297 403 S C -0.895 173.623 174.600 -0.137 0.000 1.115 403 S CA -0.719 57.454 58.200 -0.045 0.000 1.059 403 S CB 1.536 64.775 63.200 0.064 0.000 1.046 403 S HN 0.752 nan 8.310 nan 0.000 0.506 404 L N 3.378 124.403 121.223 -0.331 0.000 2.307 404 L HA 0.489 4.828 4.340 -0.002 0.000 0.284 404 L C -0.124 176.486 176.870 -0.433 0.000 1.023 404 L CA -0.086 54.599 54.840 -0.259 0.000 0.810 404 L CB 0.995 42.835 42.059 -0.365 0.000 1.231 404 L HN 0.738 nan 8.230 nan 0.000 0.423 405 H N 1.319 120.563 119.070 0.290 0.000 2.658 405 H HA 0.226 4.780 4.556 -0.002 0.000 0.337 405 H C -0.440 175.066 175.328 0.297 0.000 1.009 405 H CA -0.645 55.565 56.048 0.269 0.000 1.231 405 H CB 2.183 32.032 29.762 0.146 0.000 1.508 405 H HN 0.498 nan 8.280 nan 0.000 0.517 406 S N 2.187 118.071 115.700 0.306 0.000 2.575 406 S HA 0.211 4.679 4.470 -0.002 0.000 0.295 406 S C 0.460 175.053 174.600 -0.012 0.000 1.267 406 S CA -0.095 58.094 58.200 -0.018 0.000 1.074 406 S CB -0.256 62.966 63.200 0.036 0.000 0.829 406 S HN 0.770 nan 8.310 nan 0.000 0.497 407 A N 4.410 127.152 122.820 -0.131 0.000 3.355 407 A HA 0.674 4.993 4.320 -0.002 0.000 0.290 407 A C 0.471 177.980 177.584 -0.125 0.000 0.973 407 A CA 0.036 52.035 52.037 -0.064 0.000 0.933 407 A CB -0.346 18.659 19.000 0.009 0.000 1.138 407 A HN 1.884 nan 8.150 nan 0.000 0.490 408 G N -0.822 107.908 108.800 -0.116 0.000 2.629 408 G HA2 0.328 4.287 3.960 -0.002 0.000 0.686 408 G HA3 0.328 4.287 3.960 -0.002 0.000 0.686 408 G C -1.012 173.770 174.900 -0.197 0.000 1.232 408 G CA -0.351 44.672 45.100 -0.128 0.000 0.803 408 G HN 1.361 nan 8.290 nan 0.000 0.638 409 V N 0.588 120.372 119.914 -0.216 0.000 2.760 409 V HA 0.830 4.949 4.120 -0.002 0.000 0.309 409 V C 0.165 176.091 176.094 -0.279 0.000 1.077 409 V CA -0.511 61.566 62.300 -0.371 0.000 0.910 409 V CB 2.357 33.894 31.823 -0.478 0.000 1.008 409 V HN 1.161 nan 8.190 nan 0.000 0.424 410 T N 4.974 119.352 114.554 -0.293 0.000 2.807 410 T HA 0.604 4.952 4.350 -0.002 0.000 0.279 410 T C -0.781 173.801 174.700 -0.196 0.000 0.993 410 T CA -0.292 61.692 62.100 -0.193 0.000 0.970 410 T CB 1.450 70.231 68.868 -0.144 0.000 0.950 410 T HN 0.494 nan 8.240 nan 0.000 0.441 411 L N 3.276 124.411 121.223 -0.147 0.000 2.275 411 L HA 0.697 5.036 4.340 -0.002 0.000 0.288 411 L C -0.400 176.422 176.870 -0.080 0.000 1.046 411 L CA 0.221 54.983 54.840 -0.129 0.000 0.805 411 L CB 1.129 43.115 42.059 -0.122 0.000 1.193 411 L HN 0.536 nan 8.230 nan 0.000 0.426 412 S N 2.627 118.291 115.700 -0.060 0.000 2.482 412 S HA 0.740 5.208 4.470 -0.002 0.000 0.303 412 S C -0.671 173.895 174.600 -0.056 0.000 1.091 412 S CA -0.552 57.626 58.200 -0.037 0.000 1.057 412 S CB 1.672 64.861 63.200 -0.018 0.000 1.031 412 S HN 0.703 nan 8.310 nan 0.000 0.485 413 T N 2.764 117.272 114.554 -0.077 0.000 2.847 413 T HA 0.338 4.687 4.350 -0.002 0.000 0.291 413 T C -0.774 173.739 174.700 -0.312 0.000 0.998 413 T CA -0.501 61.465 62.100 -0.222 0.000 0.967 413 T CB 1.257 69.961 68.868 -0.273 0.000 0.954 413 T HN 0.547 nan 8.240 nan 0.000 0.441 414 Q N 2.979 122.601 119.800 -0.298 0.000 2.274 414 Q HA 0.472 4.810 4.340 -0.002 0.000 0.256 414 Q C -1.359 174.444 176.000 -0.329 0.000 0.927 414 Q CA -0.567 55.118 55.803 -0.196 0.000 0.939 414 Q CB 0.531 29.220 28.738 -0.082 0.000 1.201 414 Q HN 0.537 nan 8.270 nan 0.000 0.426 415 F N 2.412 122.361 119.950 -0.001 0.000 2.361 415 F HA 0.346 4.871 4.527 -0.002 0.000 0.364 415 F C 0.389 176.176 175.800 -0.023 0.000 1.117 415 F CA -0.327 57.669 58.000 -0.006 0.000 1.071 415 F CB 1.758 40.752 39.000 -0.011 0.000 1.188 415 F HN 0.368 nan 8.300 nan 0.000 0.464 416 T N 1.127 115.747 114.554 0.110 0.000 2.919 416 T HA 0.114 4.463 4.350 -0.002 0.000 0.282 416 T C 0.852 175.539 174.700 -0.021 0.000 1.020 416 T CA -0.655 61.468 62.100 0.038 0.000 0.994 416 T CB 1.066 69.948 68.868 0.024 0.000 1.180 416 T HN 0.455 nan 8.240 nan 0.000 0.566 417 D N -0.189 120.135 120.400 -0.127 0.000 2.407 417 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 417 D C 0.733 176.543 176.300 -0.816 0.000 1.024 417 D CA 2.013 55.752 54.000 -0.435 0.000 0.924 417 D CB -0.047 40.517 40.800 -0.393 0.000 0.888 417 D HN 0.429 nan 8.370 nan 0.000 0.456 418 F N -1.859 118.124 119.950 0.056 0.000 2.300 418 F HA 0.103 4.628 4.527 -0.002 0.000 0.307 418 F C 0.748 176.592 175.800 0.074 0.000 0.847 418 F CA -0.161 57.873 58.000 0.057 0.000 1.076 418 F CB 0.501 39.522 39.000 0.036 0.000 1.075 418 F HN -0.300 nan 8.300 nan 0.000 0.702 419 V N -0.593 119.461 119.914 0.233 0.000 3.204 419 V HA 0.648 4.766 4.120 -0.002 0.000 0.316 419 V C -0.287 175.839 176.094 0.054 0.000 1.160 419 V CA -0.960 61.426 62.300 0.143 0.000 1.044 419 V CB 1.687 33.572 31.823 0.103 0.000 1.136 419 V HN -0.004 nan 8.190 nan 0.000 0.455 420 S N 1.359 117.038 115.700 -0.035 0.000 2.482 420 S HA 0.762 5.231 4.470 -0.002 0.000 0.303 420 S C -1.048 173.458 174.600 -0.157 0.000 1.091 420 S CA -0.315 57.738 58.200 -0.246 0.000 1.057 420 S CB 1.478 64.433 63.200 -0.407 0.000 1.031 420 S HN 0.569 nan 8.310 nan 0.000 0.485 421 L N 3.661 124.779 121.223 -0.175 0.000 2.385 421 L HA 0.622 4.960 4.340 -0.002 0.000 0.273 421 L C -0.964 175.895 176.870 -0.019 0.000 0.990 421 L CA -0.388 54.433 54.840 -0.032 0.000 0.821 421 L CB 1.391 43.438 42.059 -0.020 0.000 1.279 421 L HN 0.468 nan 8.230 nan 0.000 0.412 422 N N 2.329 121.095 118.700 0.110 0.000 2.495 422 N HA 0.610 5.349 4.740 -0.002 0.000 0.280 422 N C -1.058 174.676 175.510 0.373 0.000 1.168 422 N CA -0.366 52.735 53.050 0.085 0.000 0.978 422 N CB 1.806 40.184 38.487 -0.182 0.000 1.191 422 N HN 0.614 nan 8.380 nan 0.000 0.497 423 S N 0.205 116.053 115.700 0.246 0.000 2.537 423 S HA 0.597 5.065 4.470 -0.002 0.000 0.270 423 S C -1.644 173.091 174.600 0.225 0.000 1.142 423 S CA -0.719 57.718 58.200 0.394 0.000 0.870 423 S CB 0.573 63.913 63.200 0.234 0.000 1.112 423 S HN 0.345 nan 8.310 nan 0.000 0.466 424 L N 3.565 124.976 121.223 0.314 0.000 2.346 424 L HA 0.659 4.998 4.340 -0.002 0.000 0.276 424 L C 0.047 176.889 176.870 -0.047 0.000 1.006 424 L CA -0.742 54.096 54.840 -0.005 0.000 0.817 424 L CB 1.887 43.873 42.059 -0.121 0.000 1.272 424 L HN 0.640 nan 8.230 nan 0.000 0.421 425 R N 2.675 123.042 120.500 -0.222 0.000 2.310 425 R HA 0.485 4.823 4.340 -0.002 0.000 0.324 425 R C -1.593 174.524 176.300 -0.304 0.000 0.955 425 R CA -0.461 55.573 56.100 -0.109 0.000 0.830 425 R CB 0.847 31.113 30.300 -0.055 0.000 1.154 425 R HN 0.324 nan 8.270 nan 0.000 0.458 426 F N 3.602 123.533 119.950 -0.031 0.000 2.405 426 F HA 0.406 4.931 4.527 -0.003 0.000 0.355 426 F C 0.825 176.426 175.800 -0.332 0.000 1.121 426 F CA -0.461 57.393 58.000 -0.244 0.000 1.112 426 F CB 1.231 40.083 39.000 -0.246 0.000 1.126 426 F HN 0.332 nan 8.300 nan 0.000 0.481 427 R N 3.548 123.858 120.500 -0.316 0.000 2.368 427 R HA 0.591 4.929 4.340 -0.002 0.000 0.302 427 R C -1.819 174.112 176.300 -0.615 0.000 1.002 427 R CA -0.423 55.487 56.100 -0.317 0.000 0.929 427 R CB 0.694 30.860 30.300 -0.223 0.000 1.073 427 R HN 0.506 nan 8.270 nan 0.000 0.464 428 F N 3.732 123.632 119.950 -0.083 0.000 2.518 428 F HA 0.417 4.943 4.527 -0.003 0.000 0.323 428 F C 0.180 176.055 175.800 0.125 0.000 1.129 428 F CA -0.897 57.105 58.000 0.003 0.000 0.920 428 F CB 1.640 40.596 39.000 -0.073 0.000 1.160 428 F HN 0.460 nan 8.300 nan 0.000 0.440 429 R N 2.974 123.679 120.500 0.341 0.000 2.528 429 R HA 0.818 5.156 4.340 -0.002 0.000 0.271 429 R C -1.436 175.009 176.300 0.242 0.000 1.056 429 R CA -0.712 55.571 56.100 0.305 0.000 1.117 429 R CB 0.978 31.444 30.300 0.276 0.000 1.085 429 R HN 0.650 nan 8.270 nan 0.000 0.530 430 L N 0.935 122.226 121.223 0.114 0.000 2.342 430 L HA 0.505 4.844 4.340 -0.002 0.000 0.271 430 L C -0.444 176.500 176.870 0.123 0.000 1.008 430 L CA -0.992 53.922 54.840 0.123 0.000 0.818 430 L CB 2.472 44.543 42.059 0.020 0.000 1.296 430 L HN 0.745 nan 8.230 nan 0.000 0.427 431 T N 1.270 115.928 114.554 0.173 0.000 2.841 431 T HA 0.392 4.741 4.350 -0.002 0.000 0.285 431 T C -0.249 174.516 174.700 0.109 0.000 0.991 431 T CA -0.524 61.645 62.100 0.114 0.000 0.966 431 T CB 1.960 70.903 68.868 0.124 0.000 0.962 431 T HN 0.411 nan 8.240 nan 0.000 0.438 432 V N 1.530 121.497 119.914 0.089 0.000 2.811 432 V HA 0.621 4.740 4.120 -0.002 0.000 0.302 432 V C -0.030 176.152 176.094 0.147 0.000 1.063 432 V CA -0.290 62.094 62.300 0.140 0.000 1.088 432 V CB 0.674 32.612 31.823 0.193 0.000 0.982 432 V HN 0.768 nan 8.190 nan 0.000 0.485 433 E N 1.288 121.607 120.200 0.200 0.000 2.445 433 E HA 0.490 4.839 4.350 -0.002 0.000 0.273 433 E C -0.997 175.757 176.600 0.258 0.000 0.961 433 E CA -0.945 55.564 56.400 0.181 0.000 0.807 433 E CB 1.509 31.281 29.700 0.119 0.000 1.362 433 E HN 0.791 nan 8.360 nan 0.000 0.453 434 E N 2.143 122.467 120.200 0.206 0.000 2.349 434 E HA 0.320 4.669 4.350 -0.002 0.000 0.265 434 E C -1.939 174.719 176.600 0.096 0.000 1.064 434 E CA -1.557 54.953 56.400 0.183 0.000 0.886 434 E CB 0.495 30.281 29.700 0.143 0.000 1.036 434 E HN 0.229 nan 8.360 nan 0.000 0.413 435 P HA 0.119 nan 4.420 nan 0.000 0.282 435 P C -0.343 176.894 177.300 -0.104 0.000 1.259 435 P CA -0.485 62.617 63.100 0.004 0.000 0.826 435 P CB 0.993 32.690 31.700 -0.004 0.000 1.064 436 S N 0.950 116.449 115.700 -0.336 0.000 2.606 436 S HA 0.456 4.925 4.470 -0.002 0.000 0.257 436 S C 0.147 174.611 174.600 -0.227 0.000 1.327 436 S CA -0.427 57.373 58.200 -0.666 0.000 0.984 436 S CB -0.278 62.331 63.200 -0.985 0.000 0.941 436 S HN 0.476 nan 8.310 nan 0.000 0.576 437 F N -0.850 118.944 119.950 -0.260 0.000 2.541 437 F HA 0.901 5.426 4.527 -0.002 0.000 0.331 437 F C -0.131 175.610 175.800 -0.099 0.000 1.057 437 F CA -0.605 57.309 58.000 -0.143 0.000 0.975 437 F CB 1.401 40.332 39.000 -0.115 0.000 1.246 437 F HN 0.910 nan 8.300 nan 0.000 0.484 438 S N 0.899 116.691 115.700 0.153 0.000 2.672 438 S HA 0.772 5.241 4.470 -0.002 0.000 0.271 438 S C -1.501 173.157 174.600 0.095 0.000 1.171 438 S CA -0.992 57.238 58.200 0.050 0.000 0.817 438 S CB 1.517 64.700 63.200 -0.029 0.000 1.150 438 S HN 0.775 nan 8.310 nan 0.000 0.478 439 I N 2.239 122.816 120.570 0.011 0.000 2.468 439 I HA 0.327 4.495 4.170 -0.002 0.000 0.284 439 I C 0.414 176.488 176.117 -0.072 0.000 1.038 439 I CA -0.545 60.733 61.300 -0.037 0.000 1.083 439 I CB 2.119 40.032 38.000 -0.146 0.000 1.223 439 I HN 0.936 nan 8.210 nan 0.000 0.443 440 T N 2.588 117.116 114.554 -0.044 0.000 2.906 440 T HA 0.198 4.547 4.350 -0.002 0.000 0.320 440 T C 0.906 175.562 174.700 -0.074 0.000 1.088 440 T CA -0.024 62.048 62.100 -0.046 0.000 1.120 440 T CB 0.564 69.414 68.868 -0.029 0.000 1.000 440 T HN 0.824 nan 8.240 nan 0.000 0.550 441 R N -1.336 119.135 120.500 -0.048 0.000 3.936 441 R HA -0.155 4.183 4.340 -0.002 0.000 0.366 441 R C 0.339 176.621 176.300 -0.029 0.000 1.158 441 R CA 1.182 57.262 56.100 -0.034 0.000 0.969 441 R CB -3.026 27.247 30.300 -0.044 0.000 1.504 441 R HN 1.133 nan 8.270 nan 0.000 0.538 442 T N -4.219 110.296 114.554 -0.064 0.000 2.804 442 T HA 0.515 4.863 4.350 -0.002 0.000 0.290 442 T C 0.416 175.118 174.700 0.004 0.000 1.099 442 T CA -1.190 60.871 62.100 -0.065 0.000 1.011 442 T CB 2.001 70.608 68.868 -0.436 0.000 1.291 442 T HN 0.109 nan 8.240 nan 0.000 0.523 443 R N -0.014 120.540 120.500 0.090 0.000 2.356 443 R HA 0.310 4.649 4.340 -0.002 0.000 0.234 443 R C -0.139 176.208 176.300 0.078 0.000 0.929 443 R CA -0.139 56.014 56.100 0.088 0.000 1.084 443 R CB 0.142 30.514 30.300 0.119 0.000 1.105 443 R HN 0.398 nan 8.270 nan 0.000 0.515 444 V N 2.219 122.163 119.914 0.050 0.000 2.405 444 V HA 0.123 4.242 4.120 -0.002 0.000 0.264 444 V C 0.266 176.356 176.094 -0.006 0.000 1.048 444 V CA 0.046 62.382 62.300 0.060 0.000 0.966 444 V CB 0.790 32.665 31.823 0.086 0.000 1.015 444 V HN 0.347 nan 8.190 nan 0.000 0.477 445 S N 4.031 119.706 115.700 -0.040 0.000 2.611 445 S HA 0.696 5.165 4.470 -0.002 0.000 0.268 445 S C -0.224 174.283 174.600 -0.154 0.000 1.156 445 S CA -1.088 57.050 58.200 -0.102 0.000 0.817 445 S CB 1.526 64.693 63.200 -0.056 0.000 1.122 445 S HN 0.677 nan 8.310 nan 0.000 0.466 446 R N -0.454 119.920 120.500 -0.210 0.000 3.531 446 R HA -0.126 4.213 4.340 -0.002 0.000 0.280 446 R C -0.846 175.288 176.300 -0.277 0.000 1.130 446 R CA 0.822 56.798 56.100 -0.207 0.000 0.757 446 R CB -2.363 27.908 30.300 -0.049 0.000 1.218 446 R HN 0.614 nan 8.270 nan 0.000 0.454 447 L N 0.480 121.355 121.223 -0.580 0.000 2.322 447 L HA 0.482 4.821 4.340 -0.002 0.000 0.279 447 L C 0.055 176.514 176.870 -0.684 0.000 1.036 447 L CA -0.838 53.635 54.840 -0.613 0.000 0.807 447 L CB 0.911 42.333 42.059 -1.063 0.000 1.226 447 L HN -0.064 nan 8.230 nan 0.000 0.433 448 Y N 1.013 121.258 120.300 -0.092 0.000 2.341 448 Y HA 0.718 5.266 4.550 -0.002 0.000 0.337 448 Y C 0.710 176.740 175.900 0.217 0.000 1.014 448 Y CA -0.093 58.053 58.100 0.076 0.000 1.111 448 Y CB 2.068 40.560 38.460 0.053 0.000 1.194 448 Y HN 0.711 nan 8.280 nan 0.000 0.462 449 G N 1.653 110.665 108.800 0.353 0.000 2.369 449 G HA2 0.216 4.175 3.960 -0.002 0.000 0.307 449 G HA3 0.216 4.175 3.960 -0.002 0.000 0.307 449 G C -2.685 172.290 174.900 0.125 0.000 1.327 449 G CA -1.217 44.023 45.100 0.233 0.000 0.963 449 G HN 0.518 nan 8.290 nan 0.000 0.590 450 L N 1.543 122.754 121.223 -0.019 0.000 2.294 450 L HA 0.735 5.073 4.340 -0.002 0.000 0.283 450 L C -2.302 174.460 176.870 -0.179 0.000 1.015 450 L CA -2.005 52.766 54.840 -0.115 0.000 0.831 450 L CB 1.671 43.667 42.059 -0.106 0.000 1.217 450 L HN 0.342 nan 8.230 nan 0.000 0.420 451 P HA 0.254 nan 4.420 nan 0.000 0.276 451 P C -0.377 176.659 177.300 -0.439 0.000 1.252 451 P CA -0.308 62.514 63.100 -0.464 0.000 0.802 451 P CB 0.935 32.215 31.700 -0.699 0.000 1.035 452 A N 1.276 123.697 122.820 -0.665 0.000 2.238 452 A HA 0.181 4.500 4.320 -0.002 0.000 0.208 452 A C 1.887 179.075 177.584 -0.660 0.000 1.177 452 A CA 1.154 52.499 52.037 -1.154 0.000 0.804 452 A CB -1.369 16.796 19.000 -1.391 0.000 0.823 452 A HN 0.516 nan 8.150 nan 0.000 0.482 453 A N 0.126 122.643 122.820 -0.505 0.000 1.902 453 A HA -0.077 4.241 4.320 -0.002 0.000 0.217 453 A C 1.256 178.636 177.584 -0.340 0.000 1.181 453 A CA 1.671 53.395 52.037 -0.522 0.000 0.623 453 A CB -0.158 18.537 19.000 -0.509 0.000 0.818 453 A HN 0.475 nan 8.150 nan 0.000 0.443 454 N N -1.854 116.718 118.700 -0.213 0.000 2.635 454 N HA 0.133 4.871 4.740 -0.002 0.000 0.252 454 N C -2.445 173.027 175.510 -0.064 0.000 1.589 454 N CA -0.926 52.077 53.050 -0.078 0.000 0.828 454 N CB 0.809 39.295 38.487 -0.002 0.000 1.403 454 N HN 0.050 nan 8.380 nan 0.000 0.518 455 P HA -0.034 nan 4.420 nan 0.000 0.225 455 P C 0.303 177.725 177.300 0.204 0.000 1.148 455 P CA 0.891 63.965 63.100 -0.043 0.000 0.779 455 P CB 0.494 32.060 31.700 -0.224 0.000 0.780 456 N N -0.391 118.426 118.700 0.195 0.000 2.373 456 N HA -0.045 4.693 4.740 -0.002 0.000 0.181 456 N C 0.599 176.090 175.510 -0.030 0.000 1.082 456 N CA 0.187 53.319 53.050 0.137 0.000 0.885 456 N CB -1.015 37.489 38.487 0.029 0.000 0.977 456 N HN 0.017 nan 8.380 nan 0.000 0.462 457 N N 0.871 119.573 118.700 0.003 0.000 2.714 457 N HA -0.211 4.528 4.740 -0.002 0.000 0.252 457 N C 0.800 176.257 175.510 -0.089 0.000 1.014 457 N CA 1.072 54.102 53.050 -0.032 0.000 0.735 457 N CB -1.448 37.038 38.487 -0.000 0.000 0.924 457 N HN 0.529 nan 8.380 nan 0.000 0.540 458 G N -1.273 107.472 108.800 -0.093 0.000 2.196 458 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.268 458 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.268 458 G C 0.217 175.008 174.900 -0.181 0.000 0.975 458 G CA 1.048 46.080 45.100 -0.114 0.000 0.648 458 G HN 0.648 nan 8.290 nan 0.000 0.538 459 K N -0.146 120.088 120.400 -0.277 0.000 2.237 459 K HA 0.365 4.684 4.320 -0.002 0.000 0.270 459 K C 1.060 177.408 176.600 -0.420 0.000 1.015 459 K CA -0.179 55.854 56.287 -0.425 0.000 0.949 459 K CB 0.977 33.074 32.500 -0.671 0.000 0.976 459 K HN 0.082 nan 8.250 nan 0.000 0.472 460 E N 1.462 121.391 120.200 -0.451 0.000 2.216 460 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 460 E C -0.706 175.638 176.600 -0.426 0.000 0.988 460 E CA 1.205 57.418 56.400 -0.311 0.000 0.834 460 E CB 0.156 29.766 29.700 -0.150 0.000 0.772 460 E HN 0.485 nan 8.360 nan 0.000 0.479 461 Y N -4.433 115.498 120.300 -0.615 0.000 2.702 461 Y HA 0.490 5.039 4.550 -0.002 0.000 0.336 461 Y C -1.523 173.875 175.900 -0.837 0.000 1.203 461 Y CA -1.764 55.841 58.100 -0.824 0.000 1.072 461 Y CB 0.157 37.992 38.460 -1.041 0.000 1.327 461 Y HN -0.273 nan 8.280 nan 0.000 0.456 462 Y N 0.991 120.926 120.300 -0.609 0.000 2.419 462 Y HA 0.609 5.158 4.550 -0.002 0.000 0.328 462 Y C -0.079 175.516 175.900 -0.508 0.000 1.162 462 Y CA -0.888 56.809 58.100 -0.671 0.000 1.174 462 Y CB 2.012 39.835 38.460 -1.062 0.000 1.228 462 Y HN 0.733 nan 8.280 nan 0.000 0.473 463 E N 1.103 121.266 120.200 -0.062 0.000 2.272 463 E HA 0.662 5.011 4.350 -0.002 0.000 0.269 463 E C -2.099 174.517 176.600 0.025 0.000 0.877 463 E CA -0.649 55.746 56.400 -0.008 0.000 0.755 463 E CB 1.834 31.566 29.700 0.053 0.000 1.192 463 E HN 0.439 nan 8.360 nan 0.000 0.422 464 V N 2.873 122.814 119.914 0.044 0.000 2.483 464 V HA 0.748 4.866 4.120 -0.002 0.000 0.297 464 V C -0.524 175.549 176.094 -0.035 0.000 1.027 464 V CA -0.387 61.920 62.300 0.011 0.000 0.855 464 V CB 1.214 33.036 31.823 -0.002 0.000 0.995 464 V HN 0.774 nan 8.190 nan 0.000 0.424 465 A N 3.492 126.296 122.820 -0.026 0.000 2.423 465 A HA 1.079 5.398 4.320 -0.002 0.000 0.304 465 A C 0.196 177.782 177.584 0.003 0.000 1.104 465 A CA 0.085 52.100 52.037 -0.037 0.000 0.757 465 A CB 2.176 21.155 19.000 -0.035 0.000 1.313 465 A HN 1.472 nan 8.150 nan 0.000 0.423 466 G N 0.221 109.034 108.800 0.021 0.000 2.498 466 G HA2 0.497 4.455 3.960 -0.002 0.000 0.181 466 G HA3 0.497 4.455 3.960 -0.002 0.000 0.181 466 G C -1.349 173.608 174.900 0.095 0.000 1.169 466 G CA -0.706 44.429 45.100 0.058 0.000 0.992 466 G HN 0.792 nan 8.290 nan 0.000 0.490 467 R N -0.934 119.642 120.500 0.126 0.000 2.808 467 R HA 0.700 5.039 4.340 -0.002 0.000 0.272 467 R C -1.501 174.957 176.300 0.263 0.000 0.995 467 R CA -0.712 55.475 56.100 0.145 0.000 0.917 467 R CB 2.286 32.627 30.300 0.069 0.000 1.217 467 R HN 0.760 nan 8.270 nan 0.000 0.471 468 F N -1.229 118.772 119.950 0.086 0.000 2.601 468 F HA 0.663 5.189 4.527 -0.001 0.000 0.309 468 F C -0.886 174.971 175.800 0.096 0.000 1.089 468 F CA -0.912 57.150 58.000 0.104 0.000 0.940 468 F CB 1.992 41.085 39.000 0.155 0.000 1.273 468 F HN 0.438 nan 8.300 nan 0.000 0.450 469 S N 4.072 119.874 115.700 0.170 0.000 2.503 469 S HA 0.811 5.280 4.470 -0.002 0.000 0.301 469 S C -1.338 173.368 174.600 0.177 0.000 1.087 469 S CA -0.743 57.497 58.200 0.067 0.000 1.042 469 S CB 1.882 65.116 63.200 0.058 0.000 1.043 469 S HN 1.134 nan 8.310 nan 0.000 0.489 470 L N 2.953 124.272 121.223 0.160 0.000 2.381 470 L HA 0.719 5.058 4.340 -0.002 0.000 0.268 470 L C -1.737 175.251 176.870 0.195 0.000 0.997 470 L CA -1.155 53.810 54.840 0.208 0.000 0.818 470 L CB 1.391 43.600 42.059 0.251 0.000 1.310 470 L HN 0.817 nan 8.230 nan 0.000 0.416 471 I N 4.104 124.767 120.570 0.155 0.000 2.410 471 I HA 0.402 4.570 4.170 -0.002 0.000 0.286 471 I C -0.335 175.875 176.117 0.156 0.000 1.009 471 I CA -0.206 61.169 61.300 0.125 0.000 1.111 471 I CB 1.932 39.974 38.000 0.071 0.000 1.262 471 I HN 0.702 nan 8.210 nan 0.000 0.443 472 S N 6.128 121.956 115.700 0.214 0.000 2.671 472 S HA 0.695 5.164 4.470 -0.002 0.000 0.299 472 S C -0.928 173.816 174.600 0.240 0.000 1.116 472 S CA -0.881 57.457 58.200 0.231 0.000 0.912 472 S CB 2.308 65.672 63.200 0.273 0.000 1.130 472 S HN 0.416 nan 8.310 nan 0.000 0.501 473 L N 2.595 123.982 121.223 0.273 0.000 2.265 473 L HA 0.671 5.010 4.340 -0.002 0.000 0.288 473 L C -0.582 176.614 176.870 0.544 0.000 1.058 473 L CA -0.236 54.796 54.840 0.320 0.000 0.809 473 L CB 0.981 43.132 42.059 0.152 0.000 1.179 473 L HN 0.759 nan 8.230 nan 0.000 0.429 474 V N 3.369 123.584 119.914 0.501 0.000 2.864 474 V HA 0.744 4.863 4.120 -0.002 0.000 0.314 474 V C -2.584 173.638 176.094 0.213 0.000 1.073 474 V CA -2.630 59.920 62.300 0.417 0.000 0.956 474 V CB 1.441 33.403 31.823 0.232 0.000 1.023 474 V HN 0.614 nan 8.190 nan 0.000 0.435 475 P HA 0.129 nan 4.420 nan 0.000 0.266 475 P C -0.044 177.078 177.300 -0.297 0.000 1.193 475 P CA 0.711 63.370 63.100 -0.736 0.000 0.770 475 P CB 0.553 31.847 31.700 -0.678 0.000 0.836 476 S N 0.000 115.532 115.700 -0.280 0.000 2.498 476 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 476 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 476 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 476 S HN 0.000 nan 8.310 nan 0.000 0.517