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 1slq_1_A DATA FIRST_RESID 253 DATA SEQUENCE DIVVSKTSLW KEMQYNRDIT IRFKFASSIV KSGGLGYKWS EISFKPANYQ DATA SEQUENCE YTYTRDGEEV TAHTTCSVNG MNDFNFNGGS LPTDFVISRY EVIKENSYVY DATA SEQUENCE VDYWDDSQAF RNMVYVRSLA ANLNSVICTG GDYSFALPVG QWPVMTGGAV DATA SEQUENCE SLHSAGVTLS TQFTDFVSLN SLRFRFRLTV EEPSFSITRT RVSRLYGLPA DATA SEQUENCE ANPNNGKEYY EVAGRFSLIS LVPSNDDYQT PITNSVTVRQ DLERQLGELR DATA SEQUENCE EEFNALSQEI AMSQLIDLAL 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 253 D HA 0.000 nan 4.640 nan 0.000 0.175 253 D C 0.000 176.239 176.300 -0.102 0.000 2.045 253 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 253 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 254 I N 0.188 120.667 120.570 -0.152 0.000 2.934 254 I HA 0.499 4.669 4.170 -0.000 0.000 0.306 254 I C -0.326 175.703 176.117 -0.147 0.000 1.110 254 I CA -1.164 60.065 61.300 -0.117 0.000 1.019 254 I CB 2.392 40.342 38.000 -0.084 0.000 1.227 254 I HN 0.023 nan 8.210 nan 0.000 0.434 255 V N 4.312 124.171 119.914 -0.093 0.000 2.617 255 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 255 V C 0.501 176.562 176.094 -0.055 0.000 1.048 255 V CA -0.289 61.966 62.300 -0.075 0.000 0.964 255 V CB 1.805 33.604 31.823 -0.041 0.000 1.004 255 V HN 0.629 nan 8.190 nan 0.000 0.466 256 V N 1.133 121.021 119.914 -0.043 0.000 3.431 256 V HA 0.317 4.437 4.120 -0.000 0.000 0.255 256 V C 0.375 176.460 176.094 -0.016 0.000 1.403 256 V CA 0.404 62.685 62.300 -0.031 0.000 1.101 256 V CB 0.927 32.730 31.823 -0.034 0.000 0.891 256 V HN 0.838 nan 8.190 nan 0.000 0.446 257 S N -0.132 115.566 115.700 -0.005 0.000 2.558 257 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 257 S C -1.236 173.380 174.600 0.026 0.000 1.143 257 S CA -0.767 57.437 58.200 0.006 0.000 0.865 257 S CB 2.629 65.828 63.200 -0.001 0.000 1.102 257 S HN 0.307 nan 8.310 nan 0.000 0.454 258 K N 1.518 121.936 120.400 0.031 0.000 2.565 258 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 258 K C -1.509 175.123 176.600 0.052 0.000 0.958 258 K CA -0.251 56.066 56.287 0.050 0.000 0.806 258 K CB 1.887 34.411 32.500 0.040 0.000 1.194 258 K HN 0.588 nan 8.250 nan 0.000 0.434 259 T N 1.681 116.283 114.554 0.080 0.000 2.829 259 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 259 T C 1.010 175.764 174.700 0.089 0.000 0.999 259 T CA -0.309 61.839 62.100 0.079 0.000 0.983 259 T CB 1.356 70.277 68.868 0.088 0.000 0.968 259 T HN 0.654 nan 8.240 nan 0.000 0.446 260 S N 3.903 119.640 115.700 0.062 0.000 2.426 260 S HA -0.224 4.246 4.470 -0.000 0.000 0.259 260 S C 1.904 176.528 174.600 0.040 0.000 1.096 260 S CA 2.151 60.379 58.200 0.047 0.000 1.219 260 S CB -0.695 62.528 63.200 0.037 0.000 1.124 260 S HN 0.731 nan 8.310 nan 0.000 0.436 261 L N -2.000 119.248 121.223 0.041 0.000 2.109 261 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 261 L C 0.860 177.648 176.870 -0.136 0.000 1.086 261 L CA 0.650 55.462 54.840 -0.048 0.000 0.760 261 L CB -0.125 41.896 42.059 -0.063 0.000 0.910 261 L HN 0.328 nan 8.230 nan 0.000 0.437 262 W N -0.175 121.130 121.300 0.009 0.000 2.820 262 W HA 0.476 5.136 4.660 -0.000 0.000 0.350 262 W C -0.312 176.212 176.519 0.008 0.000 1.116 262 W CA -0.648 56.698 57.345 0.002 0.000 1.146 262 W CB 1.454 30.898 29.460 -0.026 0.000 1.433 262 W HN -0.274 nan 8.180 nan 0.000 0.561 263 K N 0.436 121.076 120.400 0.400 0.000 2.527 263 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 263 K C -1.562 175.156 176.600 0.196 0.000 0.937 263 K CA -0.979 55.441 56.287 0.221 0.000 0.826 263 K CB 2.371 34.963 32.500 0.153 0.000 1.359 263 K HN 0.438 nan 8.250 nan 0.000 0.434 264 E N 3.101 123.357 120.200 0.094 0.000 2.113 264 E HA 0.325 4.675 4.350 -0.000 0.000 0.273 264 E C -1.097 175.503 176.600 0.000 0.000 0.924 264 E CA -0.535 55.892 56.400 0.046 0.000 0.764 264 E CB 1.181 30.883 29.700 0.003 0.000 1.104 264 E HN 0.461 nan 8.360 nan 0.000 0.406 265 M N 2.520 122.108 119.600 -0.020 0.000 2.530 265 M HA 0.275 4.755 4.480 -0.000 0.000 0.307 265 M C -0.787 175.344 176.300 -0.281 0.000 1.161 265 M CA -0.815 54.356 55.300 -0.214 0.000 0.903 265 M CB 2.480 34.830 32.600 -0.417 0.000 1.711 265 M HN 0.363 nan 8.290 nan 0.000 0.451 266 Q N 2.068 121.665 119.800 -0.339 0.000 2.372 266 Q HA 0.392 4.732 4.340 -0.000 0.000 0.259 266 Q C -2.069 173.748 176.000 -0.305 0.000 0.993 266 Q CA -0.377 55.309 55.803 -0.195 0.000 0.854 266 Q CB 1.073 29.754 28.738 -0.094 0.000 1.231 266 Q HN 0.573 nan 8.270 nan 0.000 0.462 267 Y N 2.582 122.914 120.300 0.054 0.000 2.330 267 Y HA 0.379 4.929 4.550 -0.000 0.000 0.336 267 Y C -0.096 175.820 175.900 0.028 0.000 1.036 267 Y CA -0.688 57.442 58.100 0.049 0.000 1.125 267 Y CB 1.325 39.834 38.460 0.082 0.000 1.194 267 Y HN 0.526 nan 8.280 nan 0.000 0.469 268 N N 4.742 123.445 118.700 0.004 0.000 2.540 268 N HA 0.394 5.134 4.740 -0.000 0.000 0.275 268 N C -0.955 174.338 175.510 -0.361 0.000 1.053 268 N CA -0.723 52.198 53.050 -0.216 0.000 0.876 268 N CB 1.651 40.067 38.487 -0.118 0.000 1.284 268 N HN 0.505 nan 8.380 nan 0.000 0.518 269 R N 0.717 120.711 120.500 -0.843 0.000 2.795 269 R HA 0.472 4.812 4.340 -0.000 0.000 0.275 269 R C -0.983 175.006 176.300 -0.519 0.000 0.981 269 R CA -0.673 55.081 56.100 -0.577 0.000 0.917 269 R CB 1.795 31.868 30.300 -0.378 0.000 1.202 269 R HN 0.385 nan 8.270 nan 0.000 0.469 270 D N 2.707 122.990 120.400 -0.195 0.000 2.193 270 D HA 0.499 5.139 4.640 -0.000 0.000 0.244 270 D C 0.390 176.708 176.300 0.029 0.000 1.064 270 D CA -0.266 53.685 54.000 -0.083 0.000 0.845 270 D CB 1.803 42.582 40.800 -0.035 0.000 1.148 270 D HN 0.404 nan 8.370 nan 0.000 0.464 271 I N -2.396 118.201 120.570 0.045 0.000 3.042 271 I HA 0.550 4.720 4.170 -0.000 0.000 0.310 271 I C -0.732 175.390 176.117 0.009 0.000 1.117 271 I CA -0.799 60.569 61.300 0.114 0.000 1.003 271 I CB 2.511 40.515 38.000 0.006 0.000 1.228 271 I HN -0.044 nan 8.210 nan 0.000 0.443 272 T N 4.547 119.091 114.554 -0.016 0.000 2.842 272 T HA 0.556 4.906 4.350 -0.000 0.000 0.308 272 T C -0.184 174.298 174.700 -0.364 0.000 1.041 272 T CA -0.161 61.733 62.100 -0.343 0.000 0.964 272 T CB 0.536 68.933 68.868 -0.785 0.000 0.972 272 T HN 0.354 nan 8.240 nan 0.000 0.460 273 I N 4.147 124.597 120.570 -0.201 0.000 2.297 273 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 273 I C 0.503 176.649 176.117 0.048 0.000 1.033 273 I CA -0.535 60.779 61.300 0.025 0.000 1.253 273 I CB 0.593 38.605 38.000 0.021 0.000 1.396 273 I HN 0.300 nan 8.210 nan 0.000 0.476 274 R N 7.117 127.590 120.500 -0.045 0.000 2.387 274 R HA 0.661 5.001 4.340 -0.000 0.000 0.314 274 R C -0.923 175.674 176.300 0.495 0.000 0.958 274 R CA -0.517 55.462 56.100 -0.202 0.000 0.846 274 R CB 1.555 31.083 30.300 -1.287 0.000 1.147 274 R HN 0.546 nan 8.270 nan 0.000 0.447 275 F N -0.474 119.626 119.950 0.249 0.000 2.675 275 F HA 0.733 5.260 4.527 -0.000 0.000 0.324 275 F C -0.811 175.057 175.800 0.113 0.000 1.106 275 F CA -1.228 56.925 58.000 0.254 0.000 0.970 275 F CB 1.761 40.847 39.000 0.143 0.000 1.385 275 F HN 0.217 nan 8.300 nan 0.000 0.489 276 K N 0.028 120.512 120.400 0.141 0.000 2.430 276 K HA 0.676 4.996 4.320 -0.000 0.000 0.268 276 K C -2.082 174.569 176.600 0.084 0.000 1.043 276 K CA -0.711 55.588 56.287 0.021 0.000 0.899 276 K CB 2.191 34.656 32.500 -0.058 0.000 1.472 276 K HN 0.649 nan 8.250 nan 0.000 0.451 277 F N 0.114 120.185 119.950 0.201 0.000 2.613 277 F HA 0.783 5.310 4.527 -0.000 0.000 0.342 277 F C -0.319 175.585 175.800 0.173 0.000 1.066 277 F CA -0.538 57.609 58.000 0.246 0.000 1.002 277 F CB 2.277 41.448 39.000 0.285 0.000 1.319 277 F HN 0.558 nan 8.300 nan 0.000 0.495 278 A N 0.538 123.613 122.820 0.425 0.000 2.574 278 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 278 A C -1.470 176.228 177.584 0.190 0.000 1.062 278 A CA -0.551 51.631 52.037 0.241 0.000 0.686 278 A CB 1.462 20.580 19.000 0.197 0.000 1.285 278 A HN 0.879 nan 8.150 nan 0.000 0.403 279 S N 0.396 116.136 115.700 0.066 0.000 2.572 279 S HA 0.712 5.182 4.470 -0.000 0.000 0.274 279 S C -0.628 173.952 174.600 -0.033 0.000 1.150 279 S CA -0.511 57.666 58.200 -0.038 0.000 0.944 279 S CB 1.484 64.562 63.200 -0.203 0.000 1.071 279 S HN 0.869 nan 8.310 nan 0.000 0.479 280 S N 2.358 118.046 115.700 -0.020 0.000 2.489 280 S HA 0.510 4.980 4.470 -0.000 0.000 0.277 280 S C -0.278 174.306 174.600 -0.026 0.000 1.230 280 S CA -0.594 57.603 58.200 -0.005 0.000 1.053 280 S CB -0.161 63.050 63.200 0.019 0.000 0.955 280 S HN 0.661 nan 8.310 nan 0.000 0.488 281 I N 3.874 124.435 120.570 -0.015 0.000 2.437 281 I HA 0.292 4.462 4.170 -0.000 0.000 0.279 281 I C -0.883 175.262 176.117 0.046 0.000 1.028 281 I CA -0.695 60.610 61.300 0.008 0.000 1.142 281 I CB 1.380 39.359 38.000 -0.034 0.000 1.266 281 I HN 0.245 nan 8.210 nan 0.000 0.461 282 V N 5.856 125.801 119.914 0.053 0.000 2.350 282 V HA 0.334 4.454 4.120 -0.000 0.000 0.276 282 V C 0.227 176.293 176.094 -0.047 0.000 1.028 282 V CA -0.785 61.517 62.300 0.003 0.000 0.860 282 V CB 1.354 33.176 31.823 -0.001 0.000 0.990 282 V HN 0.624 nan 8.190 nan 0.000 0.453 283 K N 2.752 123.044 120.400 -0.180 0.000 2.144 283 K HA 0.494 4.814 4.320 -0.000 0.000 0.270 283 K C 0.070 176.485 176.600 -0.309 0.000 1.005 283 K CA -0.268 55.738 56.287 -0.469 0.000 0.932 283 K CB 0.976 33.112 32.500 -0.606 0.000 1.021 283 K HN 0.744 nan 8.250 nan 0.000 0.462 284 S N 0.919 116.432 115.700 -0.312 0.000 2.646 284 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 284 S C 0.401 174.892 174.600 -0.181 0.000 1.222 284 S CA -0.856 57.241 58.200 -0.171 0.000 1.014 284 S CB 1.642 64.785 63.200 -0.095 0.000 0.991 284 S HN 0.818 nan 8.310 nan 0.000 0.533 285 G N 0.209 108.938 108.800 -0.117 0.000 2.485 285 G HA2 0.531 4.491 3.960 -0.000 0.000 0.260 285 G HA3 0.531 4.491 3.960 -0.000 0.000 0.260 285 G C 0.807 175.653 174.900 -0.090 0.000 1.459 285 G CA 0.052 45.092 45.100 -0.100 0.000 1.060 285 G HN 1.327 nan 8.290 nan 0.000 0.546 286 G N -1.362 107.394 108.800 -0.072 0.000 2.552 286 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 286 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 286 G C 1.214 176.047 174.900 -0.111 0.000 1.174 286 G CA 0.401 45.455 45.100 -0.077 0.000 0.955 286 G HN 0.857 nan 8.290 nan 0.000 0.546 287 L N 1.371 122.498 121.223 -0.160 0.000 2.095 287 L HA 0.346 4.686 4.340 -0.000 0.000 0.204 287 L C 2.503 179.227 176.870 -0.245 0.000 1.080 287 L CA 1.913 56.590 54.840 -0.273 0.000 0.759 287 L CB -0.514 41.241 42.059 -0.507 0.000 0.914 287 L HN 2.066 nan 8.230 nan 0.000 0.439 288 G N -2.567 106.138 108.800 -0.158 0.000 2.164 288 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.154 288 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.154 288 G C 0.360 175.385 174.900 0.208 0.000 1.014 288 G CA -0.302 44.749 45.100 -0.083 0.000 0.683 288 G HN 0.110 nan 8.290 nan 0.000 0.500 289 Y N 0.752 121.128 120.300 0.127 0.000 2.500 289 Y HA 0.327 4.877 4.550 -0.000 0.000 0.270 289 Y C 1.370 177.549 175.900 0.465 0.000 1.134 289 Y CA -0.067 58.252 58.100 0.366 0.000 1.293 289 Y CB 0.338 38.952 38.460 0.257 0.000 1.063 289 Y HN 0.091 nan 8.280 nan 0.000 0.534 290 K N -0.336 120.275 120.400 0.351 0.000 2.159 290 K HA 0.180 4.500 4.320 -0.000 0.000 0.266 290 K C -0.630 176.079 176.600 0.181 0.000 0.975 290 K CA -0.314 56.118 56.287 0.242 0.000 0.865 290 K CB 1.686 34.237 32.500 0.084 0.000 1.087 290 K HN 0.059 nan 8.250 nan 0.000 0.446 291 W N 0.914 122.225 121.300 0.019 0.000 2.573 291 W HA 0.127 4.787 4.660 -0.000 0.000 0.326 291 W C 1.363 177.914 176.519 0.055 0.000 1.049 291 W CA -0.468 56.939 57.345 0.104 0.000 1.220 291 W CB 2.307 31.904 29.460 0.228 0.000 1.373 291 W HN 0.646 nan 8.180 nan 0.000 0.507 292 S N 1.877 117.666 115.700 0.147 0.000 2.315 292 S HA -0.053 4.417 4.470 -0.000 0.000 0.211 292 S C 0.244 174.930 174.600 0.143 0.000 1.029 292 S CA 1.196 59.456 58.200 0.099 0.000 0.956 292 S CB 0.157 63.373 63.200 0.026 0.000 0.918 292 S HN 0.605 nan 8.310 nan 0.000 0.470 293 E N -1.106 119.188 120.200 0.157 0.000 2.433 293 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 293 E C -1.581 175.101 176.600 0.136 0.000 0.976 293 E CA -0.830 55.657 56.400 0.146 0.000 0.793 293 E CB 1.202 30.954 29.700 0.087 0.000 1.311 293 E HN 0.304 nan 8.360 nan 0.000 0.460 294 I N 2.401 123.033 120.570 0.104 0.000 2.787 294 I HA 0.178 4.348 4.170 -0.000 0.000 0.275 294 I C -0.479 175.597 176.117 -0.068 0.000 1.371 294 I CA -0.480 60.816 61.300 -0.007 0.000 0.949 294 I CB 1.290 39.276 38.000 -0.023 0.000 1.407 294 I HN 0.641 nan 8.210 nan 0.000 0.557 295 S N 2.409 118.081 115.700 -0.047 0.000 2.713 295 S HA 0.707 5.177 4.470 -0.000 0.000 0.283 295 S C -0.344 174.203 174.600 -0.088 0.000 1.161 295 S CA -0.475 57.719 58.200 -0.008 0.000 0.999 295 S CB 1.521 64.767 63.200 0.076 0.000 1.039 295 S HN 0.186 nan 8.310 nan 0.000 0.548 296 F N 0.988 120.984 119.950 0.077 0.000 2.410 296 F HA 0.691 5.218 4.527 -0.000 0.000 0.324 296 F C 0.668 176.525 175.800 0.096 0.000 1.093 296 F CA -0.470 57.592 58.000 0.103 0.000 1.028 296 F CB 1.288 40.368 39.000 0.133 0.000 1.309 296 F HN 0.824 nan 8.300 nan 0.000 0.499 297 K N -0.553 120.052 120.400 0.342 0.000 2.625 297 K HA 0.463 4.783 4.320 -0.000 0.000 0.284 297 K C -3.357 173.367 176.600 0.208 0.000 0.984 297 K CA -2.042 54.374 56.287 0.215 0.000 0.865 297 K CB 1.172 33.763 32.500 0.153 0.000 1.468 297 K HN 0.074 nan 8.250 nan 0.000 0.407 298 P HA 0.041 nan 4.420 nan 0.000 0.264 298 P C -1.232 176.165 177.300 0.162 0.000 1.183 298 P CA 0.033 63.224 63.100 0.151 0.000 0.763 298 P CB 0.654 32.436 31.700 0.136 0.000 0.807 299 A N 3.469 126.385 122.820 0.161 0.000 2.323 299 A HA 0.356 4.676 4.320 -0.000 0.000 0.305 299 A C -0.276 177.403 177.584 0.158 0.000 1.275 299 A CA -0.654 51.483 52.037 0.166 0.000 0.804 299 A CB 0.007 19.116 19.000 0.182 0.000 1.152 299 A HN 0.553 nan 8.150 nan 0.000 0.487 300 N N 1.064 119.852 118.700 0.145 0.000 2.514 300 N HA 0.438 5.178 4.740 -0.000 0.000 0.277 300 N C -1.302 174.271 175.510 0.104 0.000 1.126 300 N CA 0.189 53.281 53.050 0.071 0.000 0.978 300 N CB 0.932 39.477 38.487 0.097 0.000 1.106 300 N HN 0.627 nan 8.380 nan 0.000 0.461 301 Y N 1.986 122.164 120.300 -0.203 0.000 2.330 301 Y HA 0.155 4.705 4.550 -0.000 0.000 0.324 301 Y C -1.525 174.239 175.900 -0.227 0.000 1.093 301 Y CA -0.999 57.047 58.100 -0.089 0.000 1.103 301 Y CB 1.009 39.529 38.460 0.100 0.000 1.183 301 Y HN 0.483 nan 8.280 nan 0.000 0.433 302 Q N 6.386 125.786 119.800 -0.667 0.000 2.325 302 Q HA 0.587 4.927 4.340 -0.000 0.000 0.270 302 Q C -1.766 173.801 176.000 -0.721 0.000 1.020 302 Q CA -0.778 54.626 55.803 -0.664 0.000 0.785 302 Q CB 2.231 30.815 28.738 -0.257 0.000 1.259 302 Q HN 0.617 nan 8.270 nan 0.000 0.452 303 Y N -0.704 119.275 120.300 -0.536 0.000 2.753 303 Y HA 0.842 5.392 4.550 -0.000 0.000 0.324 303 Y C -0.474 175.393 175.900 -0.055 0.000 1.147 303 Y CA -1.076 56.823 58.100 -0.335 0.000 1.173 303 Y CB 1.419 39.646 38.460 -0.389 0.000 1.361 303 Y HN 0.551 nan 8.280 nan 0.000 0.545 304 T N -1.069 113.666 114.554 0.303 0.000 3.298 304 T HA 0.330 4.680 4.350 -0.000 0.000 0.318 304 T C -1.356 173.518 174.700 0.291 0.000 1.165 304 T CA -0.619 61.619 62.100 0.231 0.000 1.557 304 T CB -1.379 67.543 68.868 0.091 0.000 0.898 304 T HN 0.784 nan 8.240 nan 0.000 0.585 305 Y N 0.565 120.990 120.300 0.208 0.000 2.309 305 Y HA 0.615 5.165 4.550 -0.000 0.000 0.327 305 Y C 0.464 176.420 175.900 0.092 0.000 1.172 305 Y CA -1.171 56.999 58.100 0.118 0.000 1.280 305 Y CB 0.410 38.915 38.460 0.076 0.000 1.234 305 Y HN 0.434 nan 8.280 nan 0.000 0.512 306 T N 3.249 117.852 114.554 0.082 0.000 2.799 306 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 306 T C 0.121 174.794 174.700 -0.046 0.000 0.947 306 T CA -0.680 61.415 62.100 -0.008 0.000 1.141 306 T CB 1.255 70.148 68.868 0.040 0.000 0.891 306 T HN 0.912 nan 8.240 nan 0.000 0.533 307 R N 1.559 121.984 120.500 -0.125 0.000 2.449 307 R HA 0.383 4.723 4.340 -0.000 0.000 0.130 307 R C -0.773 175.504 176.300 -0.038 0.000 1.404 307 R CA -0.652 55.389 56.100 -0.098 0.000 1.271 307 R CB 0.376 30.573 30.300 -0.170 0.000 1.431 307 R HN 0.694 nan 8.270 nan 0.000 0.477 308 D N -1.138 119.241 120.400 -0.035 0.000 2.471 308 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 308 D C -0.261 176.029 176.300 -0.018 0.000 1.116 308 D CA 0.523 54.514 54.000 -0.016 0.000 0.853 308 D CB 1.244 42.041 40.800 -0.006 0.000 1.123 308 D HN 0.722 nan 8.370 nan 0.000 0.540 309 G N 2.938 111.730 108.800 -0.014 0.000 2.168 309 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 309 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 309 G C 0.226 175.115 174.900 -0.018 0.000 0.997 309 G CA 0.503 45.596 45.100 -0.011 0.000 0.708 309 G HN 0.565 nan 8.290 nan 0.000 0.520 310 E N -0.758 119.424 120.200 -0.030 0.000 2.389 310 E HA 0.239 4.589 4.350 -0.000 0.000 0.281 310 E C -0.921 175.637 176.600 -0.069 0.000 1.072 310 E CA -0.584 55.792 56.400 -0.040 0.000 0.845 310 E CB 0.994 30.669 29.700 -0.041 0.000 1.239 310 E HN 0.422 nan 8.360 nan 0.000 0.434 311 E N 1.775 121.935 120.200 -0.067 0.000 2.092 311 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 311 E C -0.568 175.957 176.600 -0.124 0.000 0.919 311 E CA -0.652 55.693 56.400 -0.092 0.000 0.760 311 E CB 1.337 31.014 29.700 -0.038 0.000 1.106 311 E HN 0.049 nan 8.360 nan 0.000 0.408 312 V N 4.245 124.005 119.914 -0.257 0.000 2.421 312 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 312 V C 0.200 176.226 176.094 -0.113 0.000 1.031 312 V CA 0.171 62.314 62.300 -0.262 0.000 1.032 312 V CB 0.442 31.947 31.823 -0.530 0.000 1.009 312 V HN 0.692 nan 8.190 nan 0.000 0.477 313 T N 5.803 120.318 114.554 -0.064 0.000 2.794 313 T HA 0.608 4.958 4.350 -0.000 0.000 0.304 313 T C 0.285 174.930 174.700 -0.092 0.000 0.973 313 T CA -0.100 61.976 62.100 -0.039 0.000 0.972 313 T CB 0.773 69.643 68.868 0.005 0.000 0.952 313 T HN 0.828 nan 8.240 nan 0.000 0.509 314 A N 3.234 125.920 122.820 -0.223 0.000 2.330 314 A HA 0.794 5.114 4.320 -0.000 0.000 0.329 314 A C -0.779 176.508 177.584 -0.495 0.000 1.135 314 A CA -0.815 50.991 52.037 -0.384 0.000 0.817 314 A CB 1.068 19.947 19.000 -0.202 0.000 1.269 314 A HN 0.923 nan 8.150 nan 0.000 0.469 315 H N -0.535 118.306 119.070 -0.381 0.000 2.771 315 H HA 0.661 5.217 4.556 -0.000 0.000 0.361 315 H C -0.439 174.819 175.328 -0.117 0.000 1.108 315 H CA 0.331 56.223 56.048 -0.260 0.000 1.201 315 H CB 1.900 31.567 29.762 -0.159 0.000 1.681 315 H HN 0.908 nan 8.280 nan 0.000 0.534 316 T N 1.350 115.778 114.554 -0.211 0.000 2.896 316 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 316 T C -0.950 173.778 174.700 0.047 0.000 1.108 316 T CA -0.911 61.257 62.100 0.112 0.000 1.004 316 T CB 1.924 70.987 68.868 0.325 0.000 1.159 316 T HN 0.505 nan 8.240 nan 0.000 0.499 317 T N 1.369 116.025 114.554 0.170 0.000 2.890 317 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 317 T C -0.778 174.011 174.700 0.147 0.000 0.993 317 T CA -0.537 61.659 62.100 0.160 0.000 0.979 317 T CB 0.629 69.608 68.868 0.184 0.000 0.967 317 T HN 1.009 nan 8.240 nan 0.000 0.441 318 C N 4.842 124.217 119.300 0.126 0.000 2.246 318 C HA 0.744 5.204 4.460 -0.000 0.000 0.329 318 C C 0.494 175.502 174.990 0.031 0.000 1.221 318 C CA -0.154 58.883 59.018 0.031 0.000 1.697 318 C CB -1.647 26.086 27.740 -0.012 0.000 2.312 318 C HN 0.887 nan 8.230 nan 0.000 0.509 319 S N 3.383 119.112 115.700 0.047 0.000 2.681 319 S HA 0.817 5.287 4.470 -0.000 0.000 0.299 319 S C -0.659 173.897 174.600 -0.074 0.000 1.113 319 S CA -0.573 57.648 58.200 0.034 0.000 1.013 319 S CB 1.804 65.049 63.200 0.075 0.000 1.076 319 S HN 0.710 nan 8.310 nan 0.000 0.534 320 V N 1.973 121.805 119.914 -0.137 0.000 2.823 320 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 320 V C -0.558 175.341 176.094 -0.325 0.000 1.072 320 V CA -0.787 61.358 62.300 -0.257 0.000 0.937 320 V CB 2.118 33.731 31.823 -0.350 0.000 1.013 320 V HN 0.881 nan 8.190 nan 0.000 0.430 321 N N 1.036 119.523 118.700 -0.354 0.000 2.284 321 N HA 0.594 5.334 4.740 -0.000 0.000 0.289 321 N C 0.377 175.835 175.510 -0.087 0.000 1.179 321 N CA 0.481 53.361 53.050 -0.282 0.000 0.774 321 N CB 2.068 40.232 38.487 -0.539 0.000 1.548 321 N HN 1.088 nan 8.380 nan 0.000 0.473 322 G N 1.911 110.690 108.800 -0.035 0.000 2.258 322 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.274 322 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.274 322 G C 0.496 175.435 174.900 0.066 0.000 1.021 322 G CA 0.967 46.087 45.100 0.033 0.000 0.798 322 G HN 0.654 nan 8.290 nan 0.000 0.507 323 M N -0.731 118.898 119.600 0.049 0.000 2.240 323 M HA 0.358 4.838 4.480 -0.000 0.000 0.317 323 M C 0.053 176.441 176.300 0.147 0.000 1.087 323 M CA 0.029 55.388 55.300 0.098 0.000 1.176 323 M CB -0.398 32.274 32.600 0.121 0.000 1.439 323 M HN 0.104 nan 8.290 nan 0.000 0.452 324 N N 0.739 119.572 118.700 0.221 0.000 2.473 324 N HA 0.413 5.153 4.740 -0.000 0.000 0.291 324 N C -1.610 174.038 175.510 0.231 0.000 1.083 324 N CA -0.491 52.687 53.050 0.214 0.000 0.951 324 N CB 0.848 39.523 38.487 0.312 0.000 1.164 324 N HN 0.499 nan 8.380 nan 0.000 0.480 325 D N 1.315 121.743 120.400 0.047 0.000 2.380 325 D HA 0.277 4.917 4.640 -0.000 0.000 0.230 325 D C -0.576 175.609 176.300 -0.192 0.000 1.154 325 D CA -0.045 53.945 54.000 -0.016 0.000 0.859 325 D CB 0.234 41.010 40.800 -0.039 0.000 1.045 325 D HN 0.256 nan 8.370 nan 0.000 0.495 326 F N 1.725 121.427 119.950 -0.414 0.000 2.450 326 F HA 0.553 5.080 4.527 -0.000 0.000 0.361 326 F C 0.759 176.156 175.800 -0.673 0.000 1.092 326 F CA -0.719 56.932 58.000 -0.581 0.000 1.105 326 F CB 0.899 39.358 39.000 -0.903 0.000 1.458 326 F HN 0.363 nan 8.300 nan 0.000 0.496 327 N N -1.038 117.555 118.700 -0.177 0.000 3.533 327 N HA 0.389 5.129 4.740 -0.000 0.000 0.229 327 N C -2.241 173.526 175.510 0.429 0.000 1.418 327 N CA -0.799 52.332 53.050 0.134 0.000 0.880 327 N CB 1.315 39.823 38.487 0.035 0.000 1.415 327 N HN 0.429 nan 8.380 nan 0.000 0.491 328 F N 0.744 120.812 119.950 0.197 0.000 2.574 328 F HA 0.570 5.097 4.527 -0.000 0.000 0.313 328 F C -1.535 174.257 175.800 -0.013 0.000 1.130 328 F CA -0.733 57.328 58.000 0.101 0.000 0.936 328 F CB 1.956 40.996 39.000 0.067 0.000 1.219 328 F HN 0.760 nan 8.300 nan 0.000 0.445 329 N N 3.627 121.686 118.700 -1.068 0.000 2.664 329 N HA 0.326 5.066 4.740 -0.000 0.000 0.257 329 N C 0.041 174.964 175.510 -0.980 0.000 1.108 329 N CA -0.168 52.392 53.050 -0.817 0.000 0.822 329 N CB 1.137 39.417 38.487 -0.344 0.000 1.199 329 N HN 0.906 nan 8.380 nan 0.000 0.529 330 G N 1.442 109.590 108.800 -1.087 0.000 3.440 330 G HA2 0.481 4.441 3.960 -0.000 0.000 0.263 330 G HA3 0.481 4.441 3.960 -0.000 0.000 0.263 330 G C 0.455 175.288 174.900 -0.113 0.000 1.236 330 G CA 0.149 45.002 45.100 -0.411 0.000 0.927 330 G HN 0.704 nan 8.290 nan 0.000 0.530 331 G N -1.401 107.313 108.800 -0.143 0.000 2.326 331 G HA2 0.176 4.136 3.960 -0.000 0.000 0.413 331 G HA3 0.176 4.136 3.960 -0.000 0.000 0.413 331 G C 0.145 175.020 174.900 -0.041 0.000 1.444 331 G CA -0.107 44.965 45.100 -0.047 0.000 1.002 331 G HN 0.259 nan 8.290 nan 0.000 0.649 332 S N -0.276 115.415 115.700 -0.015 0.000 2.577 332 S HA 0.330 4.800 4.470 -0.000 0.000 0.219 332 S C 1.021 175.630 174.600 0.014 0.000 0.962 332 S CA -0.093 58.102 58.200 -0.009 0.000 0.921 332 S CB -0.217 62.976 63.200 -0.011 0.000 0.789 332 S HN 0.483 nan 8.310 nan 0.000 0.497 333 L N 1.223 122.468 121.223 0.037 0.000 2.387 333 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 333 L C -1.796 175.127 176.870 0.088 0.000 1.059 333 L CA -2.450 52.424 54.840 0.057 0.000 0.801 333 L CB 0.329 42.430 42.059 0.070 0.000 1.223 333 L HN -0.161 nan 8.230 nan 0.000 0.456 334 P HA -0.120 nan 4.420 nan 0.000 0.221 334 P C 1.087 178.484 177.300 0.162 0.000 1.145 334 P CA 1.099 64.228 63.100 0.047 0.000 0.795 334 P CB 0.092 31.779 31.700 -0.023 0.000 0.775 335 T N -6.005 108.728 114.554 0.298 0.000 3.060 335 T HA 0.096 4.446 4.350 -0.000 0.000 0.249 335 T C 0.453 175.443 174.700 0.484 0.000 1.079 335 T CA -0.145 62.361 62.100 0.676 0.000 1.013 335 T CB -0.317 68.811 68.868 0.432 0.000 0.975 335 T HN -0.062 nan 8.240 nan 0.000 0.518 336 D N 2.134 122.712 120.400 0.297 0.000 2.295 336 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 336 D C -0.459 175.988 176.300 0.245 0.000 1.154 336 D CA -0.549 53.570 54.000 0.199 0.000 0.857 336 D CB 0.742 41.602 40.800 0.101 0.000 1.117 336 D HN 0.208 nan 8.370 nan 0.000 0.468 337 F N 3.027 123.039 119.950 0.104 0.000 2.602 337 F HA 0.169 4.696 4.527 -0.000 0.000 0.367 337 F C -0.378 175.514 175.800 0.154 0.000 1.126 337 F CA 0.193 58.289 58.000 0.162 0.000 1.321 337 F CB 0.474 39.544 39.000 0.116 0.000 1.094 337 F HN 0.056 nan 8.300 nan 0.000 0.594 338 V N 6.806 126.296 119.914 -0.706 0.000 3.077 338 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 338 V C -0.701 175.100 176.094 -0.489 0.000 1.276 338 V CA -0.986 60.976 62.300 -0.563 0.000 0.993 338 V CB 2.183 33.863 31.823 -0.237 0.000 1.076 338 V HN 0.598 nan 8.190 nan 0.000 0.434 339 I N 2.208 122.644 120.570 -0.224 0.000 2.521 339 I HA 0.233 4.403 4.170 -0.000 0.000 0.277 339 I C 1.149 177.346 176.117 0.134 0.000 1.054 339 I CA -0.132 61.202 61.300 0.057 0.000 1.117 339 I CB 1.991 40.076 38.000 0.141 0.000 1.217 339 I HN 0.662 nan 8.210 nan 0.000 0.469 340 S N 4.042 119.807 115.700 0.108 0.000 2.387 340 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 340 S C 0.898 175.548 174.600 0.084 0.000 1.035 340 S CA 1.256 59.497 58.200 0.068 0.000 1.014 340 S CB -0.111 63.125 63.200 0.059 0.000 0.836 340 S HN 0.698 nan 8.310 nan 0.000 0.466 341 R N -0.156 120.430 120.500 0.144 0.000 2.647 341 R HA 0.314 4.654 4.340 -0.000 0.000 0.260 341 R C -2.321 174.094 176.300 0.193 0.000 1.154 341 R CA -0.669 55.491 56.100 0.100 0.000 1.029 341 R CB 0.794 31.129 30.300 0.058 0.000 1.262 341 R HN 0.295 nan 8.270 nan 0.000 0.437 342 Y N 0.651 121.029 120.300 0.131 0.000 2.421 342 Y HA 0.509 5.059 4.550 -0.000 0.000 0.339 342 Y C -0.992 174.986 175.900 0.130 0.000 0.996 342 Y CA -1.110 57.040 58.100 0.083 0.000 1.046 342 Y CB 1.569 40.059 38.460 0.052 0.000 1.226 342 Y HN 0.391 nan 8.280 nan 0.000 0.445 343 E N 3.189 123.500 120.200 0.185 0.000 2.313 343 E HA 0.546 4.896 4.350 -0.000 0.000 0.276 343 E C -1.083 175.733 176.600 0.359 0.000 1.031 343 E CA -0.842 55.721 56.400 0.271 0.000 0.857 343 E CB 2.300 32.228 29.700 0.380 0.000 1.040 343 E HN 0.514 nan 8.360 nan 0.000 0.408 344 V N 3.874 124.028 119.914 0.400 0.000 2.841 344 V HA 0.354 4.474 4.120 -0.000 0.000 0.310 344 V C -0.194 176.085 176.094 0.308 0.000 1.090 344 V CA -0.886 61.583 62.300 0.282 0.000 0.930 344 V CB 1.815 33.582 31.823 -0.094 0.000 1.014 344 V HN 0.542 nan 8.190 nan 0.000 0.425 345 I N 1.449 122.147 120.570 0.213 0.000 2.359 345 I HA 0.696 4.866 4.170 -0.000 0.000 0.294 345 I C -0.236 175.968 176.117 0.146 0.000 0.987 345 I CA -0.364 61.008 61.300 0.120 0.000 1.225 345 I CB 1.206 39.191 38.000 -0.025 0.000 1.366 345 I HN 0.504 nan 8.210 nan 0.000 0.466 346 K N 3.441 123.935 120.400 0.156 0.000 2.149 346 K HA 0.276 4.596 4.320 -0.000 0.000 0.241 346 K C 0.870 177.535 176.600 0.109 0.000 1.083 346 K CA -0.691 55.690 56.287 0.157 0.000 0.885 346 K CB 1.014 33.639 32.500 0.207 0.000 1.374 346 K HN 0.670 nan 8.250 nan 0.000 0.511 347 E N 1.061 121.320 120.200 0.097 0.000 2.209 347 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 347 E C 0.753 177.392 176.600 0.064 0.000 0.993 347 E CA 1.651 58.086 56.400 0.058 0.000 0.819 347 E CB -0.566 29.166 29.700 0.055 0.000 0.745 347 E HN 0.674 nan 8.360 nan 0.000 0.477 348 N N 0.488 119.259 118.700 0.117 0.000 2.383 348 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 348 N C -0.107 175.551 175.510 0.247 0.000 1.141 348 N CA -0.148 53.007 53.050 0.175 0.000 0.851 348 N CB 0.313 38.888 38.487 0.147 0.000 0.976 348 N HN -0.137 nan 8.380 nan 0.000 0.465 349 S N 0.185 115.998 115.700 0.188 0.000 2.565 349 S HA 0.420 4.890 4.470 -0.000 0.000 0.290 349 S C -1.225 173.512 174.600 0.227 0.000 1.150 349 S CA -0.457 57.866 58.200 0.206 0.000 1.058 349 S CB 0.801 64.058 63.200 0.095 0.000 1.032 349 S HN 0.159 nan 8.310 nan 0.000 0.510 350 Y N 0.383 120.703 120.300 0.033 0.000 2.485 350 Y HA 0.572 5.122 4.550 -0.000 0.000 0.345 350 Y C -0.270 175.649 175.900 0.032 0.000 0.998 350 Y CA -1.036 57.141 58.100 0.128 0.000 1.059 350 Y CB 1.430 40.068 38.460 0.295 0.000 1.234 350 Y HN 0.297 nan 8.280 nan 0.000 0.461 351 V N 3.839 123.959 119.914 0.343 0.000 2.409 351 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 351 V C -0.986 175.443 176.094 0.558 0.000 1.020 351 V CA -1.167 61.273 62.300 0.234 0.000 0.848 351 V CB 0.814 32.691 31.823 0.090 0.000 0.990 351 V HN 0.661 nan 8.190 nan 0.000 0.430 352 Y N 3.273 123.656 120.300 0.138 0.000 2.330 352 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 352 Y C -0.082 175.862 175.900 0.074 0.000 1.036 352 Y CA -1.256 56.926 58.100 0.137 0.000 1.125 352 Y CB 2.250 40.764 38.460 0.089 0.000 1.194 352 Y HN 0.324 nan 8.280 nan 0.000 0.469 353 V N 4.020 124.101 119.914 0.279 0.000 2.398 353 V HA 0.109 4.229 4.120 -0.000 0.000 0.282 353 V C -0.699 175.560 176.094 0.273 0.000 1.014 353 V CA -1.006 61.395 62.300 0.168 0.000 0.838 353 V CB 1.271 33.075 31.823 -0.031 0.000 1.018 353 V HN 0.755 nan 8.190 nan 0.000 0.432 354 D N 3.847 124.375 120.400 0.213 0.000 2.312 354 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 354 D C -0.772 175.711 176.300 0.305 0.000 1.150 354 D CA 0.160 54.272 54.000 0.187 0.000 0.870 354 D CB 2.013 42.894 40.800 0.135 0.000 1.153 354 D HN 0.555 nan 8.370 nan 0.000 0.457 355 Y N 2.182 122.599 120.300 0.195 0.000 2.376 355 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 355 Y C -1.599 174.336 175.900 0.059 0.000 0.965 355 Y CA -1.133 57.111 58.100 0.240 0.000 1.078 355 Y CB 1.449 40.189 38.460 0.466 0.000 1.193 355 Y HN 0.500 nan 8.280 nan 0.000 0.452 356 W N 7.967 128.613 121.300 -1.091 0.000 3.129 356 W HA 0.486 5.146 4.660 -0.000 0.000 0.333 356 W C -2.031 173.647 176.519 -1.402 0.000 1.141 356 W CA -0.558 55.917 57.345 -1.450 0.000 1.224 356 W CB 1.315 30.264 29.460 -0.851 0.000 1.393 356 W HN 0.710 nan 8.180 nan 0.000 0.499 357 D N 2.181 121.123 120.400 -2.430 0.000 2.547 357 D HA 0.205 4.845 4.640 -0.000 0.000 0.231 357 D C 0.398 175.515 176.300 -1.972 0.000 1.099 357 D CA -0.515 52.590 54.000 -1.492 0.000 0.901 357 D CB 1.596 42.110 40.800 -0.477 0.000 1.478 357 D HN 0.378 nan 8.370 nan 0.000 0.471 358 D N 0.083 119.914 120.400 -0.948 0.000 2.358 358 D HA -0.065 4.575 4.640 -0.000 0.000 0.241 358 D C 0.222 176.399 176.300 -0.206 0.000 1.094 358 D CA -0.081 53.677 54.000 -0.403 0.000 0.907 358 D CB -0.445 40.364 40.800 0.016 0.000 0.893 358 D HN 0.334 nan 8.370 nan 0.000 0.528 359 S N -0.450 115.123 115.700 -0.211 0.000 2.661 359 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 359 S C 1.233 175.803 174.600 -0.049 0.000 1.225 359 S CA -0.452 57.710 58.200 -0.063 0.000 0.986 359 S CB 1.236 64.436 63.200 0.000 0.000 1.008 359 S HN -0.061 nan 8.310 nan 0.000 0.565 360 Q N 0.634 120.408 119.800 -0.042 0.000 2.152 360 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 360 Q C 2.316 178.130 176.000 -0.310 0.000 0.985 360 Q CA 2.004 57.766 55.803 -0.070 0.000 0.863 360 Q CB -0.939 27.815 28.738 0.026 0.000 0.904 360 Q HN 0.862 nan 8.270 nan 0.000 0.422 361 A N -0.828 121.704 122.820 -0.480 0.000 2.066 361 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 361 A C 1.426 178.540 177.584 -0.783 0.000 1.157 361 A CA 0.771 52.160 52.037 -1.079 0.000 0.670 361 A CB -0.348 18.249 19.000 -0.671 0.000 0.804 361 A HN 0.380 nan 8.150 nan 0.000 0.453 362 F N -1.452 118.289 119.950 -0.348 0.000 2.746 362 F HA 0.166 4.693 4.527 -0.000 0.000 0.297 362 F C 1.978 177.733 175.800 -0.076 0.000 1.113 362 F CA 0.105 57.965 58.000 -0.235 0.000 1.367 362 F CB 0.094 38.814 39.000 -0.467 0.000 1.111 362 F HN 0.070 nan 8.300 nan 0.000 0.590 363 R N 1.590 122.115 120.500 0.042 0.000 2.248 363 R HA -0.252 4.088 4.340 -0.000 0.000 0.236 363 R C 0.588 176.963 176.300 0.126 0.000 1.111 363 R CA 2.285 58.435 56.100 0.084 0.000 0.894 363 R CB -0.869 29.447 30.300 0.026 0.000 0.905 363 R HN 0.117 nan 8.270 nan 0.000 0.426 364 N N -0.581 118.180 118.700 0.102 0.000 2.416 364 N HA 0.080 4.820 4.740 -0.000 0.000 0.267 364 N C -0.623 174.976 175.510 0.148 0.000 1.294 364 N CA -0.148 52.984 53.050 0.137 0.000 0.891 364 N CB 0.351 38.928 38.487 0.150 0.000 1.238 364 N HN 0.286 nan 8.380 nan 0.000 0.508 365 M N 1.196 120.865 119.600 0.115 0.000 2.327 365 M HA -0.032 4.448 4.480 -0.000 0.000 0.353 365 M C 0.059 176.406 176.300 0.079 0.000 1.539 365 M CA 0.726 56.080 55.300 0.090 0.000 1.039 365 M CB 0.372 33.018 32.600 0.077 0.000 1.967 365 M HN -0.096 nan 8.290 nan 0.000 0.459 366 V N 4.870 124.814 119.914 0.050 0.000 3.110 366 V HA 0.120 4.240 4.120 -0.000 0.000 0.233 366 V C -1.008 174.903 176.094 -0.304 0.000 1.550 366 V CA -0.071 62.151 62.300 -0.130 0.000 1.186 366 V CB 0.330 32.066 31.823 -0.144 0.000 1.052 366 V HN 0.754 nan 8.190 nan 0.000 0.452 367 Y N 0.418 120.722 120.300 0.007 0.000 2.326 367 Y HA 0.772 5.322 4.550 -0.000 0.000 0.329 367 Y C -0.476 175.414 175.900 -0.016 0.000 0.973 367 Y CA -0.759 57.323 58.100 -0.030 0.000 1.162 367 Y CB 2.056 40.462 38.460 -0.089 0.000 1.147 367 Y HN -0.111 nan 8.280 nan 0.000 0.456 368 V N 4.642 124.618 119.914 0.103 0.000 2.789 368 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 368 V C -0.575 175.542 176.094 0.039 0.000 1.073 368 V CA -1.012 61.325 62.300 0.061 0.000 0.921 368 V CB 2.484 34.317 31.823 0.016 0.000 1.009 368 V HN 0.840 nan 8.190 nan 0.000 0.426 369 R N 1.633 122.152 120.500 0.032 0.000 2.846 369 R HA 0.668 5.008 4.340 -0.000 0.000 0.263 369 R C -0.175 176.137 176.300 0.020 0.000 1.080 369 R CA 0.025 56.136 56.100 0.018 0.000 0.961 369 R CB 1.611 31.917 30.300 0.011 0.000 1.231 369 R HN 1.291 nan 8.270 nan 0.000 0.465 370 S N -0.350 115.359 115.700 0.014 0.000 3.484 370 S HA -0.184 4.286 4.470 -0.000 0.000 0.384 370 S C -0.618 174.004 174.600 0.037 0.000 0.932 370 S CA 0.716 58.929 58.200 0.021 0.000 1.293 370 S CB -1.369 61.842 63.200 0.019 0.000 0.919 370 S HN 0.681 nan 8.310 nan 0.000 0.540 371 L N 1.653 122.893 121.223 0.028 0.000 2.333 371 L HA 0.972 5.312 4.340 -0.000 0.000 0.280 371 L C -0.132 176.763 176.870 0.042 0.000 1.004 371 L CA 0.311 55.172 54.840 0.036 0.000 0.820 371 L CB 1.402 43.456 42.059 -0.007 0.000 1.247 371 L HN 1.160 nan 8.230 nan 0.000 0.416 372 A N 3.655 126.527 122.820 0.087 0.000 2.564 372 A HA 1.043 5.363 4.320 -0.000 0.000 0.291 372 A C -1.609 176.073 177.584 0.163 0.000 1.102 372 A CA -0.117 51.976 52.037 0.092 0.000 0.660 372 A CB 1.292 20.331 19.000 0.065 0.000 1.283 372 A HN 1.893 nan 8.150 nan 0.000 0.430 373 A N 0.244 123.153 122.820 0.150 0.000 2.590 373 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 373 A C -1.106 176.542 177.584 0.106 0.000 1.050 373 A CA -0.025 52.120 52.037 0.180 0.000 0.697 373 A CB 0.574 19.767 19.000 0.322 0.000 1.277 373 A HN 1.224 nan 8.150 nan 0.000 0.411 374 N N 0.692 119.435 118.700 0.072 0.000 2.498 374 N HA 0.652 5.392 4.740 -0.000 0.000 0.287 374 N C -1.140 174.376 175.510 0.010 0.000 1.097 374 N CA -0.371 52.701 53.050 0.036 0.000 0.973 374 N CB 0.884 39.386 38.487 0.025 0.000 1.153 374 N HN 0.603 nan 8.380 nan 0.000 0.472 375 L N 2.214 123.440 121.223 0.005 0.000 2.341 375 L HA 0.446 4.786 4.340 -0.000 0.000 0.254 375 L C -0.080 176.811 176.870 0.034 0.000 1.040 375 L CA -0.629 54.202 54.840 -0.015 0.000 0.837 375 L CB 1.909 43.932 42.059 -0.060 0.000 1.425 375 L HN 0.678 nan 8.230 nan 0.000 0.414 376 N N -0.734 117.990 118.700 0.041 0.000 2.318 376 N HA 0.456 5.196 4.740 -0.000 0.000 0.283 376 N C -1.112 174.455 175.510 0.095 0.000 1.306 376 N CA -0.246 52.839 53.050 0.058 0.000 0.941 376 N CB 0.572 39.080 38.487 0.034 0.000 1.059 376 N HN 0.485 nan 8.380 nan 0.000 0.496 377 S N -0.193 115.533 115.700 0.044 0.000 2.543 377 S HA 0.484 4.954 4.470 -0.000 0.000 0.271 377 S C -1.712 172.838 174.600 -0.083 0.000 1.148 377 S CA -0.607 57.562 58.200 -0.053 0.000 0.914 377 S CB 1.179 64.392 63.200 0.021 0.000 1.096 377 S HN 0.272 nan 8.310 nan 0.000 0.471 378 V N 5.440 125.253 119.914 -0.168 0.000 3.049 378 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 378 V C -1.612 174.386 176.094 -0.160 0.000 1.148 378 V CA -0.849 61.386 62.300 -0.109 0.000 0.990 378 V CB 2.136 33.931 31.823 -0.045 0.000 1.039 378 V HN 0.926 nan 8.190 nan 0.000 0.430 379 I N 4.403 124.911 120.570 -0.105 0.000 2.382 379 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 379 I C -0.714 175.307 176.117 -0.161 0.000 1.002 379 I CA -0.347 60.883 61.300 -0.116 0.000 1.135 379 I CB 1.408 39.378 38.000 -0.050 0.000 1.288 379 I HN 0.479 nan 8.210 nan 0.000 0.448 380 C N 4.231 123.340 119.300 -0.319 0.000 2.307 380 C HA 0.600 5.060 4.460 -0.000 0.000 0.340 380 C C 0.811 175.685 174.990 -0.193 0.000 1.275 380 C CA -0.515 58.147 59.018 -0.595 0.000 1.811 380 C CB 0.332 27.491 27.740 -0.968 0.000 2.372 380 C HN 0.776 nan 8.230 nan 0.000 0.531 381 T N 0.498 115.058 114.554 0.009 0.000 2.856 381 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 381 T C 0.199 174.928 174.700 0.049 0.000 1.008 381 T CA -0.281 61.840 62.100 0.035 0.000 0.997 381 T CB 1.632 70.534 68.868 0.056 0.000 0.992 381 T HN 0.887 nan 8.240 nan 0.000 0.454 382 G N 0.526 109.324 108.800 -0.004 0.000 2.527 382 G HA2 0.530 4.490 3.960 -0.000 0.000 0.248 382 G HA3 0.530 4.490 3.960 -0.000 0.000 0.248 382 G C 0.456 175.345 174.900 -0.019 0.000 1.231 382 G CA -0.309 44.766 45.100 -0.042 0.000 0.838 382 G HN 1.023 nan 8.290 nan 0.000 0.570 383 G N -0.688 108.092 108.800 -0.034 0.000 3.227 383 G HA2 0.495 4.455 3.960 -0.000 0.000 0.171 383 G HA3 0.495 4.455 3.960 -0.000 0.000 0.171 383 G C -0.664 174.224 174.900 -0.019 0.000 1.463 383 G CA -0.391 44.696 45.100 -0.022 0.000 1.016 383 G HN 0.522 nan 8.290 nan 0.000 0.594 384 D N -0.870 119.523 120.400 -0.011 0.000 2.481 384 D HA 0.443 5.083 4.640 -0.000 0.000 0.244 384 D C -1.917 174.403 176.300 0.033 0.000 1.057 384 D CA -0.075 53.924 54.000 -0.001 0.000 0.848 384 D CB 2.841 43.628 40.800 -0.022 0.000 1.388 384 D HN 0.222 nan 8.370 nan 0.000 0.475 385 Y N 1.198 121.430 120.300 -0.114 0.000 2.332 385 Y HA 0.204 4.754 4.550 -0.000 0.000 0.325 385 Y C -0.814 174.973 175.900 -0.188 0.000 1.054 385 Y CA -0.666 57.322 58.100 -0.187 0.000 1.119 385 Y CB 1.285 39.571 38.460 -0.289 0.000 1.168 385 Y HN 0.236 nan 8.280 nan 0.000 0.439 386 S N 4.718 120.058 115.700 -0.602 0.000 2.480 386 S HA 0.483 4.953 4.470 -0.000 0.000 0.286 386 S C -0.918 173.351 174.600 -0.551 0.000 1.180 386 S CA -0.617 57.391 58.200 -0.320 0.000 1.075 386 S CB 0.549 63.716 63.200 -0.055 0.000 0.996 386 S HN 0.496 nan 8.310 nan 0.000 0.487 387 F N 1.918 121.641 119.950 -0.378 0.000 2.573 387 F HA 0.418 4.945 4.527 -0.000 0.000 0.349 387 F C 1.239 176.793 175.800 -0.409 0.000 1.213 387 F CA -0.997 56.691 58.000 -0.520 0.000 1.300 387 F CB -0.489 37.925 39.000 -0.976 0.000 1.661 387 F HN 0.848 nan 8.300 nan 0.000 0.616 388 A N 4.117 126.727 122.820 -0.348 0.000 2.544 388 A HA 0.107 4.427 4.320 -0.000 0.000 0.286 388 A C 0.417 177.573 177.584 -0.714 0.000 1.274 388 A CA 0.048 51.369 52.037 -1.194 0.000 0.943 388 A CB -0.990 17.253 19.000 -1.262 0.000 1.032 388 A HN 0.662 nan 8.150 nan 0.000 0.560 389 L N 3.679 124.458 121.223 -0.739 0.000 2.417 389 L HA 0.180 4.520 4.340 -0.000 0.000 0.268 389 L C -1.203 175.586 176.870 -0.136 0.000 1.158 389 L CA -1.773 52.968 54.840 -0.164 0.000 0.819 389 L CB 0.313 42.278 42.059 -0.157 0.000 1.112 389 L HN 0.393 nan 8.230 nan 0.000 0.458 390 P HA -0.101 nan 4.420 nan 0.000 0.211 390 P C -0.106 177.306 177.300 0.188 0.000 1.179 390 P CA 0.871 64.057 63.100 0.143 0.000 0.910 390 P CB 0.219 32.019 31.700 0.166 0.000 0.785 391 V N -0.821 119.242 119.914 0.249 0.000 2.350 391 V HA 0.702 4.822 4.120 -0.000 0.000 0.285 391 V C 0.597 176.807 176.094 0.194 0.000 1.014 391 V CA 0.438 62.866 62.300 0.213 0.000 0.831 391 V CB 0.432 32.370 31.823 0.192 0.000 1.000 391 V HN 0.577 nan 8.190 nan 0.000 0.433 392 G N 4.880 113.801 108.800 0.202 0.000 2.240 392 G HA2 0.041 4.001 3.960 -0.000 0.000 0.199 392 G HA3 0.041 4.001 3.960 -0.000 0.000 0.199 392 G C -0.837 174.208 174.900 0.241 0.000 1.342 392 G CA -0.128 45.066 45.100 0.156 0.000 1.145 392 G HN 0.753 nan 8.290 nan 0.000 0.477 393 Q N -0.801 119.102 119.800 0.173 0.000 2.180 393 Q HA 0.652 4.992 4.340 -0.000 0.000 0.241 393 Q C -1.387 174.862 176.000 0.415 0.000 0.970 393 Q CA -0.717 55.209 55.803 0.206 0.000 0.919 393 Q CB 1.941 30.694 28.738 0.024 0.000 1.222 393 Q HN 0.561 nan 8.270 nan 0.000 0.482 394 W N 0.988 122.196 121.300 -0.154 0.000 2.516 394 W HA 0.395 5.055 4.660 -0.000 0.000 0.293 394 W C -2.605 173.777 176.519 -0.229 0.000 1.006 394 W CA -2.594 54.646 57.345 -0.175 0.000 1.483 394 W CB 0.610 30.003 29.460 -0.112 0.000 1.316 394 W HN 0.502 nan 8.180 nan 0.000 0.411 395 P HA 0.060 nan 4.420 nan 0.000 0.267 395 P C -0.277 176.942 177.300 -0.136 0.000 1.209 395 P CA 0.285 63.187 63.100 -0.330 0.000 0.763 395 P CB 0.910 32.125 31.700 -0.809 0.000 0.816 396 V N 5.171 125.048 119.914 -0.061 0.000 2.495 396 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 396 V C 0.264 176.379 176.094 0.036 0.000 1.031 396 V CA -0.769 61.557 62.300 0.043 0.000 0.871 396 V CB 1.766 33.590 31.823 0.000 0.000 0.988 396 V HN 0.571 nan 8.190 nan 0.000 0.432 397 M N 3.942 123.624 119.600 0.136 0.000 2.211 397 M HA 0.534 5.014 4.480 -0.000 0.000 0.356 397 M C -0.287 176.024 176.300 0.019 0.000 1.216 397 M CA 0.619 55.952 55.300 0.054 0.000 1.134 397 M CB 1.054 33.688 32.600 0.058 0.000 1.564 397 M HN 0.822 nan 8.290 nan 0.000 0.463 398 T N 3.212 117.776 114.554 0.018 0.000 2.932 398 T HA 0.737 5.087 4.350 -0.000 0.000 0.318 398 T C -0.511 174.235 174.700 0.077 0.000 1.265 398 T CA 0.510 62.623 62.100 0.021 0.000 1.036 398 T CB 1.285 70.160 68.868 0.012 0.000 1.209 398 T HN 1.243 nan 8.240 nan 0.000 0.484 399 G N 1.429 110.265 108.800 0.061 0.000 2.416 399 G HA2 0.485 4.445 3.960 -0.000 0.000 0.203 399 G HA3 0.485 4.445 3.960 -0.000 0.000 0.203 399 G C 0.375 175.345 174.900 0.117 0.000 1.227 399 G CA 0.412 45.586 45.100 0.124 0.000 1.041 399 G HN 2.533 nan 8.290 nan 0.000 0.546 400 G N -1.607 107.350 108.800 0.262 0.000 2.895 400 G HA2 0.562 4.522 3.960 -0.000 0.000 0.686 400 G HA3 0.562 4.522 3.960 -0.000 0.000 0.686 400 G C -0.011 174.966 174.900 0.128 0.000 1.108 400 G CA 0.921 46.160 45.100 0.232 0.000 0.761 400 G HN 2.991 nan 8.290 nan 0.000 0.611 401 A N 0.381 123.287 122.820 0.143 0.000 2.580 401 A HA 1.031 5.351 4.320 -0.000 0.000 0.301 401 A C -0.198 177.416 177.584 0.049 0.000 1.054 401 A CA 0.531 52.606 52.037 0.063 0.000 0.751 401 A CB 1.004 20.043 19.000 0.065 0.000 1.275 401 A HN 2.649 nan 8.150 nan 0.000 0.403 402 V N -0.664 119.246 119.914 -0.006 0.000 3.120 402 V HA 0.970 5.089 4.120 -0.000 0.000 0.303 402 V C -0.229 175.832 176.094 -0.054 0.000 1.238 402 V CA -0.172 62.122 62.300 -0.009 0.000 1.008 402 V CB 1.559 33.390 31.823 0.012 0.000 1.064 402 V HN 1.920 nan 8.190 nan 0.000 0.434 403 S N 2.810 118.488 115.700 -0.037 0.000 2.549 403 S HA 0.907 5.377 4.470 -0.000 0.000 0.297 403 S C -0.899 173.579 174.600 -0.203 0.000 1.115 403 S CA -0.746 57.376 58.200 -0.130 0.000 1.059 403 S CB 1.464 64.618 63.200 -0.077 0.000 1.046 403 S HN 0.851 nan 8.310 nan 0.000 0.506 404 L N 2.534 123.540 121.223 -0.362 0.000 2.325 404 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 404 L C -0.621 176.043 176.870 -0.343 0.000 1.023 404 L CA -0.353 54.325 54.840 -0.271 0.000 0.811 404 L CB 0.961 42.709 42.059 -0.518 0.000 1.249 404 L HN 0.786 nan 8.230 nan 0.000 0.431 405 H N -0.408 118.854 119.070 0.320 0.000 2.689 405 H HA 0.383 4.939 4.556 -0.000 0.000 0.346 405 H C -0.336 175.157 175.328 0.275 0.000 1.037 405 H CA -0.639 55.577 56.048 0.279 0.000 1.234 405 H CB 1.871 31.700 29.762 0.112 0.000 1.572 405 H HN 0.581 nan 8.280 nan 0.000 0.524 406 S N 1.901 117.722 115.700 0.202 0.000 2.626 406 S HA 0.136 4.606 4.470 -0.000 0.000 0.303 406 S C 1.041 175.586 174.600 -0.092 0.000 1.256 406 S CA 0.336 58.407 58.200 -0.215 0.000 1.069 406 S CB 0.105 63.209 63.200 -0.161 0.000 0.807 406 S HN 0.794 nan 8.310 nan 0.000 0.500 407 A N 4.674 127.402 122.820 -0.154 0.000 1.938 407 A HA 0.676 4.996 4.320 -0.000 0.000 0.207 407 A C 1.019 178.577 177.584 -0.044 0.000 1.292 407 A CA 0.657 52.669 52.037 -0.041 0.000 0.700 407 A CB -0.392 18.620 19.000 0.021 0.000 0.947 407 A HN 1.154 nan 8.150 nan 0.000 0.476 408 G N -1.961 106.785 108.800 -0.091 0.000 2.645 408 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 408 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 408 G C -1.838 173.003 174.900 -0.098 0.000 1.415 408 G CA 0.255 45.313 45.100 -0.071 0.000 0.785 408 G HN 0.984 nan 8.290 nan 0.000 0.483 409 V N 0.087 119.944 119.914 -0.094 0.000 2.760 409 V HA 0.926 5.046 4.120 -0.000 0.000 0.309 409 V C -0.170 175.794 176.094 -0.217 0.000 1.077 409 V CA 0.587 62.773 62.300 -0.190 0.000 0.910 409 V CB 1.874 33.650 31.823 -0.079 0.000 1.008 409 V HN 1.713 nan 8.190 nan 0.000 0.424 410 T N 3.741 118.115 114.554 -0.300 0.000 2.754 410 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 410 T C -0.827 173.748 174.700 -0.209 0.000 1.205 410 T CA -0.922 61.049 62.100 -0.214 0.000 1.009 410 T CB 1.314 70.075 68.868 -0.179 0.000 1.368 410 T HN 0.642 nan 8.240 nan 0.000 0.509 411 L N 2.278 123.420 121.223 -0.135 0.000 2.326 411 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 411 L C 0.528 177.353 176.870 -0.076 0.000 1.092 411 L CA -0.438 54.345 54.840 -0.095 0.000 0.810 411 L CB 1.271 43.290 42.059 -0.067 0.000 1.153 411 L HN 1.101 nan 8.230 nan 0.000 0.439 412 S N 1.139 116.809 115.700 -0.048 0.000 2.688 412 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 412 S C -0.810 173.788 174.600 -0.003 0.000 1.175 412 S CA -0.757 57.433 58.200 -0.016 0.000 0.818 412 S CB 2.316 65.507 63.200 -0.016 0.000 1.157 412 S HN 0.450 nan 8.310 nan 0.000 0.482 413 T N 1.483 116.047 114.554 0.017 0.000 2.952 413 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 413 T C -1.528 173.141 174.700 -0.052 0.000 1.064 413 T CA -0.692 61.372 62.100 -0.059 0.000 1.008 413 T CB 1.671 70.507 68.868 -0.054 0.000 1.078 413 T HN 0.644 nan 8.240 nan 0.000 0.459 414 Q N 1.860 121.535 119.800 -0.208 0.000 2.314 414 Q HA 0.509 4.849 4.340 -0.000 0.000 0.259 414 Q C -1.261 174.535 176.000 -0.339 0.000 0.951 414 Q CA -0.450 55.272 55.803 -0.135 0.000 0.909 414 Q CB 1.390 30.071 28.738 -0.096 0.000 1.236 414 Q HN 0.526 nan 8.270 nan 0.000 0.444 415 F N 1.301 121.233 119.950 -0.030 0.000 2.402 415 F HA 0.379 4.906 4.527 -0.000 0.000 0.355 415 F C 0.338 176.134 175.800 -0.007 0.000 1.123 415 F CA -0.237 57.738 58.000 -0.042 0.000 1.021 415 F CB 1.856 40.837 39.000 -0.031 0.000 1.160 415 F HN 0.350 nan 8.300 nan 0.000 0.451 416 T N 1.851 116.465 114.554 0.100 0.000 2.926 416 T HA 0.164 4.514 4.350 -0.000 0.000 0.289 416 T C 0.629 175.357 174.700 0.048 0.000 1.054 416 T CA -0.685 61.489 62.100 0.123 0.000 1.015 416 T CB 1.631 70.609 68.868 0.182 0.000 1.167 416 T HN 0.449 nan 8.240 nan 0.000 0.526 417 D N 0.029 120.383 120.400 -0.076 0.000 2.310 417 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 417 D C 1.123 177.154 176.300 -0.448 0.000 0.965 417 D CA 1.327 55.130 54.000 -0.329 0.000 0.879 417 D CB 0.120 40.569 40.800 -0.584 0.000 0.921 417 D HN 0.412 nan 8.370 nan 0.000 0.510 418 F N 0.078 120.012 119.950 -0.027 0.000 2.500 418 F HA 0.062 4.589 4.527 -0.000 0.000 0.285 418 F C 1.126 176.852 175.800 -0.123 0.000 1.088 418 F CA -0.166 57.797 58.000 -0.063 0.000 1.432 418 F CB 0.236 39.199 39.000 -0.062 0.000 1.131 418 F HN -0.251 nan 8.300 nan 0.000 0.582 419 V N -2.269 117.649 119.914 0.007 0.000 3.188 419 V HA 0.814 4.934 4.120 -0.000 0.000 0.305 419 V C -0.838 175.052 176.094 -0.340 0.000 1.232 419 V CA -0.991 61.188 62.300 -0.200 0.000 1.043 419 V CB 1.676 33.286 31.823 -0.355 0.000 1.068 419 V HN 0.042 nan 8.190 nan 0.000 0.439 420 S N 2.290 117.708 115.700 -0.470 0.000 2.605 420 S HA 0.861 5.331 4.470 -0.000 0.000 0.308 420 S C -1.021 173.163 174.600 -0.693 0.000 1.113 420 S CA -0.663 57.089 58.200 -0.747 0.000 1.049 420 S CB 0.979 63.729 63.200 -0.750 0.000 1.001 420 S HN 0.986 nan 8.310 nan 0.000 0.480 421 L N 2.933 123.720 121.223 -0.727 0.000 2.404 421 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 421 L C -0.342 176.319 176.870 -0.347 0.000 0.980 421 L CA -0.765 53.671 54.840 -0.673 0.000 0.836 421 L CB 1.528 42.950 42.059 -1.061 0.000 1.238 421 L HN 0.685 nan 8.230 nan 0.000 0.408 422 N N 1.837 120.444 118.700 -0.155 0.000 2.452 422 N HA 0.344 5.084 4.740 -0.000 0.000 0.266 422 N C -0.227 175.387 175.510 0.172 0.000 1.175 422 N CA -0.003 53.045 53.050 -0.004 0.000 0.945 422 N CB 0.863 39.369 38.487 0.032 0.000 1.063 422 N HN 0.748 nan 8.380 nan 0.000 0.472 423 S N 2.061 117.835 115.700 0.123 0.000 2.973 423 S HA 0.531 5.001 4.470 -0.000 0.000 0.317 423 S C -1.051 173.614 174.600 0.108 0.000 1.196 423 S CA -0.975 57.348 58.200 0.205 0.000 0.894 423 S CB 0.987 64.246 63.200 0.098 0.000 1.292 423 S HN 0.225 nan 8.310 nan 0.000 0.614 424 L N 1.165 122.435 121.223 0.079 0.000 2.317 424 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 424 L C 0.133 176.743 176.870 -0.434 0.000 1.024 424 L CA -0.683 54.012 54.840 -0.241 0.000 0.810 424 L CB 1.562 43.375 42.059 -0.410 0.000 1.240 424 L HN 0.739 nan 8.230 nan 0.000 0.427 425 R N 2.388 122.590 120.500 -0.497 0.000 2.295 425 R HA 0.421 4.761 4.340 -0.000 0.000 0.324 425 R C -1.490 174.457 176.300 -0.588 0.000 0.968 425 R CA -0.449 55.413 56.100 -0.396 0.000 0.837 425 R CB 0.676 30.834 30.300 -0.237 0.000 1.133 425 R HN 0.325 nan 8.270 nan 0.000 0.450 426 F N 4.656 124.567 119.950 -0.066 0.000 2.309 426 F HA 0.368 4.895 4.527 -0.000 0.000 0.366 426 F C 0.965 176.547 175.800 -0.362 0.000 1.104 426 F CA -0.663 57.203 58.000 -0.223 0.000 1.179 426 F CB 0.560 39.464 39.000 -0.159 0.000 1.437 426 F HN 0.404 nan 8.300 nan 0.000 0.528 427 R N 1.935 122.287 120.500 -0.246 0.000 2.811 427 R HA 0.291 4.631 4.340 -0.000 0.000 0.265 427 R C -1.539 174.576 176.300 -0.309 0.000 1.026 427 R CA 0.489 56.494 56.100 -0.158 0.000 1.142 427 R CB 0.395 30.609 30.300 -0.142 0.000 1.027 427 R HN 0.398 nan 8.270 nan 0.000 0.465 428 F N 0.981 121.053 119.950 0.204 0.000 2.588 428 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 428 F C -0.249 175.492 175.800 -0.099 0.000 1.134 428 F CA -0.729 57.314 58.000 0.072 0.000 0.961 428 F CB 1.892 40.922 39.000 0.049 0.000 1.239 428 F HN 0.384 nan 8.300 nan 0.000 0.448 429 R N 3.349 123.894 120.500 0.076 0.000 2.297 429 R HA 0.625 4.965 4.340 -0.000 0.000 0.308 429 R C -1.083 175.240 176.300 0.037 0.000 1.029 429 R CA -0.739 55.276 56.100 -0.141 0.000 0.929 429 R CB 1.255 31.508 30.300 -0.077 0.000 1.046 429 R HN 0.553 nan 8.270 nan 0.000 0.461 430 L N 2.135 123.336 121.223 -0.037 0.000 2.307 430 L HA 0.353 4.693 4.340 -0.000 0.000 0.282 430 L C 0.008 176.916 176.870 0.063 0.000 1.051 430 L CA -0.299 54.563 54.840 0.037 0.000 0.804 430 L CB 1.933 44.004 42.059 0.020 0.000 1.197 430 L HN 0.561 nan 8.230 nan 0.000 0.431 431 T N 2.267 116.881 114.554 0.101 0.000 2.791 431 T HA 0.259 4.609 4.350 -0.000 0.000 0.288 431 T C -0.178 174.542 174.700 0.033 0.000 0.999 431 T CA -0.505 61.643 62.100 0.080 0.000 0.952 431 T CB 1.429 70.387 68.868 0.151 0.000 0.938 431 T HN 0.380 nan 8.240 nan 0.000 0.444 432 V N 2.495 122.407 119.914 -0.003 0.000 2.434 432 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 432 V C 0.636 176.638 176.094 -0.153 0.000 1.005 432 V CA -0.268 62.001 62.300 -0.051 0.000 1.089 432 V CB -0.027 31.756 31.823 -0.067 0.000 0.978 432 V HN 0.654 nan 8.190 nan 0.000 0.474 433 E N 3.089 123.232 120.200 -0.095 0.000 2.602 433 E HA 0.234 4.584 4.350 -0.000 0.000 0.255 433 E C 0.983 177.490 176.600 -0.155 0.000 1.268 433 E CA -0.571 55.769 56.400 -0.100 0.000 1.007 433 E CB 0.810 30.495 29.700 -0.024 0.000 1.208 433 E HN 0.827 nan 8.360 nan 0.000 0.584 434 E N 0.747 120.906 120.200 -0.068 0.000 1.998 434 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 434 E C -1.441 175.279 176.600 0.199 0.000 1.003 434 E CA 0.596 57.008 56.400 0.020 0.000 0.829 434 E CB -1.581 28.139 29.700 0.033 0.000 0.777 434 E HN 0.211 nan 8.360 nan 0.000 0.460 435 P HA -0.085 nan 4.420 nan 0.000 0.198 435 P C -0.619 176.820 177.300 0.230 0.000 0.910 435 P CA 0.491 63.682 63.100 0.151 0.000 1.202 435 P CB -0.268 31.492 31.700 0.101 0.000 1.231 436 S N 3.070 118.899 115.700 0.215 0.000 2.624 436 S HA 0.611 5.081 4.470 -0.000 0.000 0.263 436 S C -0.193 174.420 174.600 0.021 0.000 1.287 436 S CA -0.621 57.597 58.200 0.031 0.000 0.990 436 S CB 0.088 63.077 63.200 -0.352 0.000 0.950 436 S HN 0.240 nan 8.310 nan 0.000 0.561 437 F N 0.346 120.238 119.950 -0.097 0.000 2.611 437 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 437 F C -0.383 175.351 175.800 -0.109 0.000 1.061 437 F CA -0.781 57.165 58.000 -0.090 0.000 0.954 437 F CB 1.333 40.284 39.000 -0.083 0.000 1.301 437 F HN 0.612 nan 8.300 nan 0.000 0.482 438 S N 0.952 116.745 115.700 0.156 0.000 2.596 438 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 438 S C -1.439 173.176 174.600 0.026 0.000 1.155 438 S CA -0.973 57.248 58.200 0.035 0.000 0.827 438 S CB 1.418 64.584 63.200 -0.056 0.000 1.130 438 S HN 0.786 nan 8.310 nan 0.000 0.467 439 I N 2.357 122.886 120.570 -0.069 0.000 2.412 439 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 439 I C 0.966 176.979 176.117 -0.173 0.000 0.987 439 I CA -0.604 60.604 61.300 -0.153 0.000 1.180 439 I CB 2.133 39.952 38.000 -0.301 0.000 1.340 439 I HN 0.944 nan 8.210 nan 0.000 0.455 440 T N 2.172 116.631 114.554 -0.157 0.000 2.788 440 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 440 T C 0.936 175.514 174.700 -0.203 0.000 0.984 440 T CA -0.476 61.538 62.100 -0.144 0.000 0.972 440 T CB 0.847 69.651 68.868 -0.106 0.000 1.039 440 T HN 0.702 nan 8.240 nan 0.000 0.530 441 R N -1.528 118.877 120.500 -0.157 0.000 3.932 441 R HA -0.151 4.189 4.340 -0.000 0.000 0.318 441 R C 0.190 176.382 176.300 -0.179 0.000 1.219 441 R CA 1.254 57.258 56.100 -0.160 0.000 0.889 441 R CB -2.837 27.346 30.300 -0.195 0.000 1.309 441 R HN 0.870 nan 8.270 nan 0.000 0.537 442 T N -0.436 113.998 114.554 -0.200 0.000 2.896 442 T HA 0.443 4.793 4.350 -0.000 0.000 0.297 442 T C 0.356 174.971 174.700 -0.141 0.000 1.108 442 T CA -0.854 61.109 62.100 -0.229 0.000 1.004 442 T CB 1.321 69.862 68.868 -0.546 0.000 1.159 442 T HN 0.364 nan 8.240 nan 0.000 0.499 443 R N 1.746 122.215 120.500 -0.052 0.000 3.732 443 R HA 0.502 4.842 4.340 -0.000 0.000 0.258 443 R C -0.713 175.589 176.300 0.005 0.000 1.661 443 R CA -0.335 55.769 56.100 0.006 0.000 1.424 443 R CB -0.551 29.794 30.300 0.076 0.000 1.308 443 R HN 0.170 nan 8.270 nan 0.000 0.634 444 V N -0.135 119.738 119.914 -0.069 0.000 2.760 444 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 444 V C -0.441 175.607 176.094 -0.076 0.000 1.077 444 V CA -0.686 61.589 62.300 -0.041 0.000 0.910 444 V CB 2.175 33.986 31.823 -0.021 0.000 1.008 444 V HN 0.459 nan 8.190 nan 0.000 0.424 445 S N 2.080 117.730 115.700 -0.083 0.000 2.656 445 S HA 0.649 5.119 4.470 -0.000 0.000 0.265 445 S C -1.049 173.430 174.600 -0.201 0.000 1.132 445 S CA -1.185 56.935 58.200 -0.133 0.000 0.819 445 S CB 1.631 64.768 63.200 -0.106 0.000 1.119 445 S HN 0.764 nan 8.310 nan 0.000 0.476 446 R N 0.498 120.830 120.500 -0.281 0.000 2.555 446 R HA -0.162 4.178 4.340 -0.000 0.000 0.307 446 R C -1.498 174.520 176.300 -0.470 0.000 1.019 446 R CA 0.752 56.635 56.100 -0.361 0.000 0.859 446 R CB -1.947 28.216 30.300 -0.227 0.000 2.370 446 R HN 0.587 nan 8.270 nan 0.000 0.504 447 L N -1.115 119.648 121.223 -0.768 0.000 2.830 447 L HA 0.454 4.794 4.340 -0.000 0.000 0.259 447 L C -0.779 175.505 176.870 -0.976 0.000 0.926 447 L CA -1.376 53.017 54.840 -0.745 0.000 0.993 447 L CB 0.620 42.399 42.059 -0.466 0.000 1.589 447 L HN -0.041 nan 8.230 nan 0.000 0.460 448 Y N 1.324 121.493 120.300 -0.219 0.000 2.334 448 Y HA 0.906 5.456 4.550 -0.000 0.000 0.325 448 Y C 1.218 177.260 175.900 0.235 0.000 1.308 448 Y CA 0.474 58.564 58.100 -0.017 0.000 1.389 448 Y CB 1.438 39.918 38.460 0.033 0.000 1.328 448 Y HN 1.124 nan 8.280 nan 0.000 0.532 449 G N -0.135 108.960 108.800 0.491 0.000 2.440 449 G HA2 0.122 4.082 3.960 -0.000 0.000 0.684 449 G HA3 0.122 4.082 3.960 -0.000 0.000 0.684 449 G C -2.472 172.574 174.900 0.243 0.000 1.309 449 G CA -1.101 44.207 45.100 0.347 0.000 0.931 449 G HN 0.627 nan 8.290 nan 0.000 0.612 450 L N 2.699 123.975 121.223 0.090 0.000 2.294 450 L HA 0.714 5.054 4.340 -0.000 0.000 0.283 450 L C -1.925 174.926 176.870 -0.032 0.000 1.015 450 L CA -2.047 52.777 54.840 -0.026 0.000 0.831 450 L CB 1.670 43.707 42.059 -0.035 0.000 1.217 450 L HN 0.502 nan 8.230 nan 0.000 0.420 451 P HA 0.182 nan 4.420 nan 0.000 0.281 451 P C -0.491 176.637 177.300 -0.285 0.000 1.249 451 P CA -0.582 62.354 63.100 -0.273 0.000 0.810 451 P CB 1.515 32.849 31.700 -0.611 0.000 1.008 452 A N 2.105 124.628 122.820 -0.495 0.000 2.281 452 A HA 0.270 4.590 4.320 -0.000 0.000 0.231 452 A C 1.730 178.981 177.584 -0.554 0.000 1.317 452 A CA 0.732 52.219 52.037 -0.916 0.000 0.959 452 A CB -1.323 16.694 19.000 -1.639 0.000 0.900 452 A HN 0.597 nan 8.150 nan 0.000 0.497 453 A N 0.513 123.070 122.820 -0.440 0.000 1.835 453 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 453 A C 1.206 178.579 177.584 -0.351 0.000 1.210 453 A CA 1.366 53.122 52.037 -0.470 0.000 0.605 453 A CB -0.112 18.661 19.000 -0.378 0.000 0.860 453 A HN 0.504 nan 8.150 nan 0.000 0.447 454 N N -1.202 117.367 118.700 -0.218 0.000 2.711 454 N HA 0.304 5.044 4.740 -0.000 0.000 0.263 454 N C -2.658 172.779 175.510 -0.122 0.000 1.667 454 N CA -1.589 51.391 53.050 -0.116 0.000 0.785 454 N CB 0.969 39.440 38.487 -0.027 0.000 1.231 454 N HN -0.093 nan 8.380 nan 0.000 0.503 455 P HA -0.014 nan 4.420 nan 0.000 0.217 455 P C 0.892 178.160 177.300 -0.053 0.000 1.150 455 P CA 0.974 63.922 63.100 -0.254 0.000 0.832 455 P CB 0.439 31.827 31.700 -0.520 0.000 0.787 456 N N -0.782 117.934 118.700 0.027 0.000 2.216 456 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 456 N C 0.425 175.882 175.510 -0.087 0.000 1.017 456 N CA 0.929 53.993 53.050 0.024 0.000 0.861 456 N CB -1.237 37.242 38.487 -0.013 0.000 0.986 456 N HN 0.104 nan 8.380 nan 0.000 0.428 457 N N 0.118 118.785 118.700 -0.055 0.000 2.681 457 N HA -0.216 4.524 4.740 -0.000 0.000 0.259 457 N C 0.767 176.213 175.510 -0.106 0.000 1.066 457 N CA 1.254 54.268 53.050 -0.060 0.000 0.717 457 N CB -1.299 37.176 38.487 -0.021 0.000 0.885 457 N HN 0.433 nan 8.380 nan 0.000 0.547 458 G N 0.189 108.926 108.800 -0.105 0.000 2.587 458 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.246 458 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.246 458 G C 0.310 175.094 174.900 -0.192 0.000 1.058 458 G CA 1.060 46.086 45.100 -0.123 0.000 0.658 458 G HN 0.762 nan 8.290 nan 0.000 0.538 459 K N 0.717 120.954 120.400 -0.272 0.000 2.489 459 K HA 0.218 4.538 4.320 -0.000 0.000 0.278 459 K C 1.162 177.496 176.600 -0.444 0.000 1.000 459 K CA 0.411 56.452 56.287 -0.411 0.000 1.012 459 K CB 0.782 32.918 32.500 -0.607 0.000 0.903 459 K HN 0.249 nan 8.250 nan 0.000 0.485 460 E N 2.569 122.479 120.200 -0.484 0.000 2.208 460 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 460 E C -0.740 175.562 176.600 -0.497 0.000 0.988 460 E CA 1.226 57.372 56.400 -0.424 0.000 0.828 460 E CB 0.123 29.615 29.700 -0.347 0.000 0.763 460 E HN 0.485 nan 8.360 nan 0.000 0.478 461 Y N -4.102 115.888 120.300 -0.518 0.000 2.661 461 Y HA 0.421 4.971 4.550 -0.000 0.000 0.339 461 Y C -1.785 173.755 175.900 -0.600 0.000 1.186 461 Y CA -1.891 55.846 58.100 -0.605 0.000 1.137 461 Y CB -0.259 37.857 38.460 -0.572 0.000 1.354 461 Y HN -0.242 nan 8.280 nan 0.000 0.469 462 Y N 1.597 121.701 120.300 -0.327 0.000 2.334 462 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 462 Y C 0.342 176.089 175.900 -0.255 0.000 1.130 462 Y CA -0.585 57.277 58.100 -0.397 0.000 1.163 462 Y CB 1.692 39.726 38.460 -0.710 0.000 1.207 462 Y HN 0.754 nan 8.280 nan 0.000 0.471 463 E N 1.376 121.655 120.200 0.131 0.000 2.288 463 E HA 0.774 5.124 4.350 -0.000 0.000 0.268 463 E C -1.933 174.733 176.600 0.110 0.000 0.885 463 E CA -0.767 55.699 56.400 0.110 0.000 0.767 463 E CB 2.092 31.854 29.700 0.104 0.000 1.220 463 E HN 0.439 nan 8.360 nan 0.000 0.427 464 V N 1.818 121.779 119.914 0.079 0.000 2.711 464 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 464 V C -0.625 175.445 176.094 -0.040 0.000 1.097 464 V CA -0.710 61.616 62.300 0.043 0.000 0.906 464 V CB 1.516 33.393 31.823 0.089 0.000 1.015 464 V HN 0.812 nan 8.190 nan 0.000 0.427 465 A N 2.849 125.644 122.820 -0.043 0.000 2.281 465 A HA 1.071 5.391 4.320 -0.000 0.000 0.329 465 A C 0.331 177.874 177.584 -0.068 0.000 1.122 465 A CA 0.131 52.129 52.037 -0.065 0.000 0.850 465 A CB 1.740 20.720 19.000 -0.034 0.000 1.207 465 A HN 1.810 nan 8.150 nan 0.000 0.495 466 G N -0.270 108.485 108.800 -0.075 0.000 2.320 466 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 466 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 466 G C -1.217 173.655 174.900 -0.046 0.000 1.306 466 G CA -0.297 44.762 45.100 -0.067 0.000 0.836 466 G HN 1.317 nan 8.290 nan 0.000 0.517 467 R N -1.547 118.942 120.500 -0.018 0.000 2.799 467 R HA 0.893 5.233 4.340 -0.000 0.000 0.270 467 R C -1.028 175.325 176.300 0.089 0.000 1.010 467 R CA -0.905 55.174 56.100 -0.035 0.000 0.916 467 R CB 1.916 32.167 30.300 -0.081 0.000 1.228 467 R HN 1.286 nan 8.270 nan 0.000 0.469 468 F N -1.180 118.799 119.950 0.049 0.000 2.950 468 F HA 0.812 5.339 4.527 -0.000 0.000 0.327 468 F C -1.672 174.162 175.800 0.057 0.000 1.197 468 F CA -0.727 57.319 58.000 0.076 0.000 0.954 468 F CB 1.458 40.542 39.000 0.141 0.000 1.442 468 F HN 0.868 nan 8.300 nan 0.000 0.509 469 S N 0.863 116.907 115.700 0.575 0.000 2.560 469 S HA 0.715 5.185 4.470 -0.000 0.000 0.283 469 S C -1.729 173.078 174.600 0.344 0.000 1.141 469 S CA -0.547 57.865 58.200 0.353 0.000 0.902 469 S CB 1.167 64.438 63.200 0.119 0.000 1.104 469 S HN 1.810 nan 8.310 nan 0.000 0.454 470 L N -0.708 120.695 121.223 0.299 0.000 2.568 470 L HA 0.829 5.169 4.340 -0.000 0.000 0.257 470 L C -1.601 175.357 176.870 0.147 0.000 1.024 470 L CA -1.064 53.878 54.840 0.170 0.000 0.854 470 L CB 1.058 43.177 42.059 0.099 0.000 1.460 470 L HN 0.749 nan 8.230 nan 0.000 0.409 471 I N 1.538 122.165 120.570 0.094 0.000 2.359 471 I HA 0.516 4.686 4.170 -0.000 0.000 0.284 471 I C 0.062 176.243 176.117 0.106 0.000 1.018 471 I CA -0.261 61.083 61.300 0.073 0.000 1.173 471 I CB 1.549 39.566 38.000 0.028 0.000 1.326 471 I HN 0.777 nan 8.210 nan 0.000 0.462 472 S N 5.749 121.562 115.700 0.188 0.000 2.687 472 S HA 0.581 5.051 4.470 -0.000 0.000 0.283 472 S C -0.665 174.052 174.600 0.195 0.000 1.170 472 S CA -0.574 57.746 58.200 0.199 0.000 1.008 472 S CB 1.364 64.712 63.200 0.247 0.000 1.026 472 S HN 0.443 nan 8.310 nan 0.000 0.541 473 L N 5.127 126.466 121.223 0.193 0.000 2.297 473 L HA 0.601 4.941 4.340 -0.000 0.000 0.277 473 L C -1.244 175.844 176.870 0.364 0.000 1.040 473 L CA -0.190 54.733 54.840 0.137 0.000 0.867 473 L CB 0.340 42.323 42.059 -0.126 0.000 1.244 473 L HN 0.440 nan 8.230 nan 0.000 0.433 474 V N 5.932 126.125 119.914 0.464 0.000 2.715 474 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 474 V C -2.220 174.180 176.094 0.510 0.000 1.054 474 V CA -1.978 60.631 62.300 0.515 0.000 0.928 474 V CB 1.886 33.921 31.823 0.354 0.000 1.007 474 V HN 0.568 nan 8.190 nan 0.000 0.437 475 P HA 0.068 nan 4.420 nan 0.000 0.268 475 P C 0.948 178.255 177.300 0.012 0.000 1.205 475 P CA 0.316 63.248 63.100 -0.280 0.000 0.771 475 P CB 0.730 32.017 31.700 -0.689 0.000 0.858 476 S N 2.916 118.632 115.700 0.027 0.000 2.387 476 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 476 S C 1.092 175.728 174.600 0.060 0.000 1.035 476 S CA 1.095 59.335 58.200 0.066 0.000 1.014 476 S CB -0.828 62.405 63.200 0.055 0.000 0.836 476 S HN 0.498 nan 8.310 nan 0.000 0.466 477 N N 2.119 120.853 118.700 0.056 0.000 2.605 477 N HA 0.005 4.745 4.740 -0.000 0.000 0.258 477 N C -0.988 174.613 175.510 0.151 0.000 1.156 477 N CA 0.077 53.186 53.050 0.099 0.000 1.008 477 N CB -0.013 38.574 38.487 0.167 0.000 1.354 477 N HN 0.237 nan 8.380 nan 0.000 0.509 478 D N 1.884 122.342 120.400 0.096 0.000 3.008 478 D HA 0.056 4.696 4.640 -0.000 0.000 0.242 478 D C -0.541 175.795 176.300 0.060 0.000 1.222 478 D CA 0.320 54.383 54.000 0.105 0.000 0.883 478 D CB 0.167 41.028 40.800 0.100 0.000 1.110 478 D HN 0.472 nan 8.370 nan 0.000 0.455 479 D N 0.043 120.451 120.400 0.013 0.000 2.819 479 D HA 0.032 4.672 4.640 -0.000 0.000 0.326 479 D C -0.405 175.781 176.300 -0.190 0.000 1.408 479 D CA -0.262 53.685 54.000 -0.088 0.000 0.811 479 D CB 0.458 41.170 40.800 -0.147 0.000 1.148 479 D HN 0.156 nan 8.370 nan 0.000 0.457 480 Y N 0.599 120.887 120.300 -0.021 0.000 2.602 480 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 480 Y C 0.260 176.159 175.900 -0.001 0.000 1.114 480 Y CA -0.443 57.642 58.100 -0.025 0.000 1.182 480 Y CB 1.483 39.910 38.460 -0.055 0.000 1.305 480 Y HN -0.246 nan 8.280 nan 0.000 0.502 481 Q N 0.140 120.079 119.800 0.232 0.000 2.340 481 Q HA 0.450 4.790 4.340 -0.000 0.000 0.276 481 Q C -1.565 174.500 176.000 0.110 0.000 1.048 481 Q CA -0.918 54.964 55.803 0.132 0.000 0.832 481 Q CB 2.575 31.363 28.738 0.082 0.000 1.373 481 Q HN 0.547 nan 8.270 nan 0.000 0.409 482 T N 2.347 116.949 114.554 0.080 0.000 2.829 482 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 482 T C -2.364 172.348 174.700 0.020 0.000 0.990 482 T CA -1.387 60.744 62.100 0.051 0.000 1.028 482 T CB 0.835 69.733 68.868 0.051 0.000 0.951 482 T HN 0.256 nan 8.240 nan 0.000 0.460 483 P HA 0.179 nan 4.420 nan 0.000 0.261 483 P C 0.284 177.547 177.300 -0.061 0.000 1.183 483 P CA 0.143 63.232 63.100 -0.018 0.000 0.761 483 P CB 0.496 32.189 31.700 -0.011 0.000 0.785 484 I N 1.872 122.389 120.570 -0.090 0.000 4.124 484 I HA 0.035 4.205 4.170 -0.000 0.000 0.311 484 I C 0.430 176.422 176.117 -0.208 0.000 1.259 484 I CA 0.302 61.494 61.300 -0.180 0.000 1.315 484 I CB 0.372 38.252 38.000 -0.200 0.000 1.223 484 I HN 0.331 nan 8.210 nan 0.000 0.441 485 T N 0.158 114.633 114.554 -0.131 0.000 2.910 485 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 485 T C -0.072 174.588 174.700 -0.066 0.000 1.015 485 T CA -0.619 61.423 62.100 -0.097 0.000 1.094 485 T CB 1.255 70.094 68.868 -0.048 0.000 0.968 485 T HN 0.063 nan 8.240 nan 0.000 0.521 486 N N 0.543 119.215 118.700 -0.047 0.000 2.518 486 N HA 0.665 5.405 4.740 -0.000 0.000 0.284 486 N C -0.836 174.655 175.510 -0.031 0.000 1.230 486 N CA -0.895 52.137 53.050 -0.029 0.000 0.941 486 N CB 1.841 40.318 38.487 -0.017 0.000 1.219 486 N HN 0.903 nan 8.380 nan 0.000 0.560 487 S N -1.282 114.397 115.700 -0.035 0.000 2.417 487 S HA 0.319 4.789 4.470 -0.000 0.000 0.189 487 S C -1.130 173.441 174.600 -0.048 0.000 1.005 487 S CA -0.833 57.337 58.200 -0.050 0.000 1.116 487 S CB -0.702 62.481 63.200 -0.029 0.000 1.343 487 S HN 0.156 nan 8.310 nan 0.000 0.406 488 V N 2.314 122.185 119.914 -0.071 0.000 2.539 488 V HA 0.697 4.817 4.120 -0.000 0.000 0.292 488 V C 0.376 176.434 176.094 -0.060 0.000 1.045 488 V CA -0.479 61.787 62.300 -0.056 0.000 0.945 488 V CB 1.564 33.354 31.823 -0.054 0.000 0.993 488 V HN 0.877 nan 8.190 nan 0.000 0.464 489 T N 2.918 117.445 114.554 -0.046 0.000 3.839 489 T HA 0.229 4.579 4.350 -0.000 0.000 0.230 489 T C -0.458 174.219 174.700 -0.039 0.000 1.095 489 T CA -0.033 62.042 62.100 -0.041 0.000 1.470 489 T CB 0.724 69.572 68.868 -0.033 0.000 0.881 489 T HN 0.452 nan 8.240 nan 0.000 0.637 490 V N 1.789 121.676 119.914 -0.044 0.000 2.973 490 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 490 V C -0.140 175.930 176.094 -0.039 0.000 1.066 490 V CA -0.701 61.572 62.300 -0.046 0.000 1.021 490 V CB 0.978 32.764 31.823 -0.061 0.000 1.076 490 V HN 0.655 nan 8.190 nan 0.000 0.462 491 R N 2.928 123.406 120.500 -0.037 0.000 3.267 491 R HA -0.148 4.192 4.340 -0.000 0.000 0.254 491 R C 0.968 177.253 176.300 -0.025 0.000 0.993 491 R CA 0.715 56.797 56.100 -0.030 0.000 0.670 491 R CB -1.822 28.461 30.300 -0.029 0.000 1.125 491 R HN 0.864 nan 8.270 nan 0.000 0.434 492 Q N 0.712 120.498 119.800 -0.023 0.000 2.226 492 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 492 Q C 1.655 177.646 176.000 -0.016 0.000 0.975 492 Q CA 2.124 57.915 55.803 -0.019 0.000 0.866 492 Q CB 0.002 28.730 28.738 -0.018 0.000 0.915 492 Q HN 0.651 nan 8.270 nan 0.000 0.440 493 D N 0.507 120.897 120.400 -0.016 0.000 2.087 493 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 493 D C 2.072 178.365 176.300 -0.012 0.000 0.993 493 D CA 1.074 55.066 54.000 -0.013 0.000 0.828 493 D CB -0.848 39.944 40.800 -0.014 0.000 0.968 493 D HN 0.233 nan 8.370 nan 0.000 0.448 494 L N 0.478 121.692 121.223 -0.014 0.000 1.970 494 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 494 L C 2.915 179.777 176.870 -0.013 0.000 1.071 494 L CA 1.939 56.771 54.840 -0.013 0.000 0.751 494 L CB -0.803 41.247 42.059 -0.015 0.000 0.889 494 L HN 0.150 nan 8.230 nan 0.000 0.432 495 E N 0.293 120.484 120.200 -0.014 0.000 2.136 495 E HA -0.349 4.001 4.350 -0.000 0.000 0.208 495 E C 2.319 178.913 176.600 -0.009 0.000 1.035 495 E CA 2.129 58.521 56.400 -0.013 0.000 0.838 495 E CB -0.052 29.639 29.700 -0.015 0.000 0.748 495 E HN 0.291 nan 8.360 nan 0.000 0.459 496 R N 0.038 120.533 120.500 -0.009 0.000 2.061 496 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 496 R C 2.530 178.828 176.300 -0.004 0.000 1.140 496 R CA 1.891 57.987 56.100 -0.005 0.000 0.940 496 R CB -0.178 30.119 30.300 -0.006 0.000 0.839 496 R HN 0.240 nan 8.270 nan 0.000 0.429 497 Q N 0.309 120.106 119.800 -0.005 0.000 2.133 497 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 497 Q C 2.168 178.166 176.000 -0.004 0.000 0.991 497 Q CA 1.923 57.724 55.803 -0.004 0.000 0.867 497 Q CB -0.260 28.474 28.738 -0.006 0.000 0.911 497 Q HN 0.291 nan 8.270 nan 0.000 0.417 498 L N 0.225 121.444 121.223 -0.008 0.000 1.976 498 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 498 L C 2.159 179.026 176.870 -0.005 0.000 1.071 498 L CA 2.502 57.335 54.840 -0.012 0.000 0.746 498 L CB -1.256 40.793 42.059 -0.017 0.000 0.890 498 L HN 0.172 nan 8.230 nan 0.000 0.432 499 G N -1.151 107.648 108.800 -0.002 0.000 2.469 499 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 499 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 499 G C 1.469 176.378 174.900 0.015 0.000 1.136 499 G CA 0.966 46.069 45.100 0.006 0.000 0.759 499 G HN 0.586 nan 8.290 nan 0.000 0.562 500 E N -0.557 119.650 120.200 0.012 0.000 2.110 500 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 500 E C 2.380 178.998 176.600 0.029 0.000 0.988 500 E CA 0.777 57.187 56.400 0.017 0.000 0.804 500 E CB -0.140 29.567 29.700 0.011 0.000 0.745 500 E HN 0.383 nan 8.360 nan 0.000 0.458 501 L N 1.303 122.541 121.223 0.026 0.000 2.027 501 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 501 L C 2.311 179.227 176.870 0.076 0.000 1.074 501 L CA 1.660 56.524 54.840 0.040 0.000 0.745 501 L CB -0.469 41.598 42.059 0.013 0.000 0.898 501 L HN -0.100 nan 8.230 nan 0.000 0.433 502 R N 0.278 120.809 120.500 0.051 0.000 2.133 502 R HA -0.201 4.139 4.340 -0.000 0.000 0.247 502 R C 1.962 178.347 176.300 0.142 0.000 1.151 502 R CA 1.808 57.956 56.100 0.081 0.000 0.971 502 R CB -0.680 29.644 30.300 0.040 0.000 0.866 502 R HN 0.513 nan 8.270 nan 0.000 0.447 503 E N 0.922 121.176 120.200 0.089 0.000 1.998 503 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 503 E C 1.939 178.585 176.600 0.078 0.000 1.003 503 E CA 1.679 58.122 56.400 0.071 0.000 0.829 503 E CB -0.538 29.186 29.700 0.041 0.000 0.777 503 E HN 0.535 nan 8.360 nan 0.000 0.460 504 E N 0.076 120.319 120.200 0.071 0.000 2.136 504 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 504 E C 1.937 178.583 176.600 0.077 0.000 1.019 504 E CA 1.230 57.665 56.400 0.059 0.000 0.819 504 E CB -0.346 29.389 29.700 0.059 0.000 0.739 504 E HN 0.127 nan 8.360 nan 0.000 0.458 505 F N 2.291 122.236 119.950 -0.009 0.000 1.988 505 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 505 F C 1.981 177.776 175.800 -0.010 0.000 1.178 505 F CA 1.943 59.936 58.000 -0.011 0.000 1.174 505 F CB -0.686 38.307 39.000 -0.011 0.000 0.963 505 F HN -0.126 nan 8.300 nan 0.000 0.489 506 N N 0.692 119.434 118.700 0.070 0.000 2.122 506 N HA -0.333 4.407 4.740 -0.000 0.000 0.199 506 N C 1.829 177.233 175.510 -0.176 0.000 1.007 506 N CA 2.209 55.215 53.050 -0.074 0.000 0.892 506 N CB -1.110 37.421 38.487 0.074 0.000 1.050 506 N HN 0.525 nan 8.380 nan 0.000 0.468 507 A N 0.443 123.204 122.820 -0.098 0.000 1.849 507 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 507 A C 2.302 179.801 177.584 -0.141 0.000 1.202 507 A CA 1.810 53.794 52.037 -0.089 0.000 0.629 507 A CB -1.131 17.842 19.000 -0.045 0.000 0.834 507 A HN 0.312 nan 8.150 nan 0.000 0.447 508 L N -0.296 120.819 121.223 -0.180 0.000 2.017 508 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 508 L C 2.696 179.398 176.870 -0.280 0.000 1.073 508 L CA 2.560 57.282 54.840 -0.196 0.000 0.745 508 L CB -0.622 41.331 42.059 -0.176 0.000 0.894 508 L HN 0.413 nan 8.230 nan 0.000 0.432 509 S N -1.192 114.202 115.700 -0.509 0.000 2.365 509 S HA -0.319 4.150 4.470 -0.000 0.000 0.225 509 S C 2.079 176.525 174.600 -0.258 0.000 1.039 509 S CA 1.968 59.859 58.200 -0.515 0.000 1.033 509 S CB -0.438 62.274 63.200 -0.812 0.000 0.887 509 S HN 0.687 nan 8.310 nan 0.000 0.447 510 Q N 0.282 119.958 119.800 -0.207 0.000 2.245 510 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 510 Q C 2.011 177.954 176.000 -0.096 0.000 0.955 510 Q CA 1.187 56.919 55.803 -0.118 0.000 0.870 510 Q CB -0.269 28.417 28.738 -0.087 0.000 0.945 510 Q HN 0.784 nan 8.270 nan 0.000 0.461 511 E N -0.073 120.062 120.200 -0.108 0.000 2.333 511 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 511 E C 1.529 178.087 176.600 -0.071 0.000 1.010 511 E CA 0.816 57.169 56.400 -0.079 0.000 0.841 511 E CB 0.155 29.807 29.700 -0.080 0.000 0.757 511 E HN 0.383 nan 8.360 nan 0.000 0.508 512 I N 0.021 120.540 120.570 -0.086 0.000 2.685 512 I HA 0.029 4.199 4.170 -0.000 0.000 0.251 512 I C 2.307 178.391 176.117 -0.056 0.000 1.102 512 I CA 0.803 62.062 61.300 -0.069 0.000 1.442 512 I CB -1.337 36.614 38.000 -0.081 0.000 1.194 512 I HN 0.053 nan 8.210 nan 0.000 0.448 513 A N 0.507 123.288 122.820 -0.064 0.000 2.325 513 A HA -0.156 4.164 4.320 -0.000 0.000 0.212 513 A C 1.875 179.438 177.584 -0.036 0.000 1.222 513 A CA 1.446 53.455 52.037 -0.047 0.000 0.718 513 A CB -0.473 18.496 19.000 -0.050 0.000 0.764 513 A HN 0.406 nan 8.150 nan 0.000 0.503 514 M N -2.774 116.803 119.600 -0.038 0.000 2.268 514 M HA 0.204 4.684 4.480 -0.000 0.000 0.355 514 M C 1.449 177.733 176.300 -0.027 0.000 0.938 514 M CA 0.591 55.873 55.300 -0.030 0.000 1.025 514 M CB 0.076 32.658 32.600 -0.031 0.000 1.773 514 M HN 0.344 nan 8.290 nan 0.000 0.613 515 S N -0.505 115.177 115.700 -0.030 0.000 2.539 515 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 515 S C 1.215 175.801 174.600 -0.023 0.000 1.054 515 S CA 0.207 58.392 58.200 -0.026 0.000 0.910 515 S CB 0.393 63.575 63.200 -0.030 0.000 0.818 515 S HN 0.496 nan 8.310 nan 0.000 0.490 516 Q N 0.822 120.607 119.800 -0.025 0.000 2.228 516 Q HA 0.402 4.742 4.340 -0.000 0.000 0.211 516 Q C 0.869 176.858 176.000 -0.017 0.000 0.890 516 Q CA 0.086 55.877 55.803 -0.021 0.000 0.953 516 Q CB 0.189 28.913 28.738 -0.024 0.000 1.053 516 Q HN 0.614 nan 8.270 nan 0.000 0.471 517 L N -1.727 119.486 121.223 -0.017 0.000 2.718 517 L HA 0.177 4.517 4.340 -0.000 0.000 0.247 517 L C 1.480 178.343 176.870 -0.012 0.000 1.028 517 L CA 0.315 55.147 54.840 -0.013 0.000 1.031 517 L CB -0.062 41.989 42.059 -0.014 0.000 1.910 517 L HN 0.348 nan 8.230 nan 0.000 0.526 518 I N -1.254 119.308 120.570 -0.014 0.000 2.381 518 I HA -0.221 3.949 4.170 -0.000 0.000 0.255 518 I C 0.331 176.442 176.117 -0.010 0.000 1.140 518 I CA 1.511 62.803 61.300 -0.012 0.000 1.404 518 I CB -0.644 37.348 38.000 -0.013 0.000 1.075 518 I HN 0.230 nan 8.210 nan 0.000 0.433 519 D N 1.849 122.243 120.400 -0.010 0.000 2.538 519 D HA 0.265 4.905 4.640 -0.000 0.000 0.234 519 D C 0.073 176.369 176.300 -0.007 0.000 1.191 519 D CA 0.242 54.237 54.000 -0.008 0.000 0.828 519 D CB 0.586 41.381 40.800 -0.009 0.000 0.981 519 D HN 0.323 nan 8.370 nan 0.000 0.490 520 L N 0.835 122.054 121.223 -0.006 0.000 2.892 520 L HA 0.394 4.734 4.340 -0.000 0.000 0.251 520 L C 0.087 176.955 176.870 -0.004 0.000 1.339 520 L CA -0.416 54.421 54.840 -0.005 0.000 0.900 520 L CB 0.918 42.974 42.059 -0.005 0.000 1.246 520 L HN -0.069 nan 8.230 nan 0.000 0.524 521 A N 1.798 124.615 122.820 -0.004 0.000 3.127 521 A HA 0.725 5.045 4.320 -0.000 0.000 0.319 521 A C -0.774 176.808 177.584 -0.003 0.000 1.104 521 A CA -0.300 51.734 52.037 -0.004 0.000 0.802 521 A CB 0.257 19.255 19.000 -0.005 0.000 1.193 521 A HN 0.273 nan 8.150 nan 0.000 0.479 522 L N 0.000 121.221 121.223 -0.003 0.000 2.949 522 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 522 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 522 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 522 L HN 0.000 nan 8.230 nan 0.000 0.502