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_F 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 AMSQL 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 0.000 176.213 176.300 -0.145 0.000 2.045 253 D CA 0.000 53.927 54.000 -0.121 0.000 0.868 253 D CB 0.000 40.683 40.800 -0.194 0.000 0.688 254 I N 0.429 120.890 120.570 -0.182 0.000 2.493 254 I HA 0.380 4.550 4.170 0.000 0.000 0.298 254 I C 0.013 176.030 176.117 -0.166 0.000 0.998 254 I CA -1.229 59.989 61.300 -0.137 0.000 1.137 254 I CB 2.190 40.133 38.000 -0.095 0.000 1.310 254 I HN 0.021 nan 8.210 nan 0.000 0.445 255 V N 6.664 126.513 119.914 -0.110 0.000 2.368 255 V HA 0.089 4.209 4.120 0.000 0.000 0.266 255 V C 0.912 176.970 176.094 -0.060 0.000 1.045 255 V CA -0.238 62.009 62.300 -0.088 0.000 0.899 255 V CB 1.217 33.010 31.823 -0.049 0.000 1.006 255 V HN 0.648 nan 8.190 nan 0.000 0.470 256 V N 3.636 123.515 119.914 -0.057 0.000 2.302 256 V HA 0.005 4.125 4.120 0.000 0.000 0.243 256 V C 1.042 177.124 176.094 -0.019 0.000 1.036 256 V CA 1.378 63.656 62.300 -0.037 0.000 1.020 256 V CB 0.076 31.878 31.823 -0.035 0.000 0.657 256 V HN 0.827 nan 8.190 nan 0.000 0.453 257 S N -1.721 113.974 115.700 -0.009 0.000 2.806 257 S HA 0.728 5.198 4.470 0.000 0.000 0.306 257 S C -0.801 173.813 174.600 0.022 0.000 1.167 257 S CA -0.705 57.496 58.200 0.003 0.000 0.847 257 S CB 2.659 65.858 63.200 -0.002 0.000 1.216 257 S HN 0.404 nan 8.310 nan 0.000 0.532 258 K N 1.365 121.784 120.400 0.032 0.000 2.594 258 K HA 0.289 4.609 4.320 0.000 0.000 0.274 258 K C -1.104 175.529 176.600 0.056 0.000 1.025 258 K CA -0.194 56.126 56.287 0.055 0.000 1.010 258 K CB 0.713 33.239 32.500 0.044 0.000 1.377 258 K HN 0.858 nan 8.250 nan 0.000 0.429 259 T N -0.500 114.105 114.554 0.085 0.000 2.889 259 T HA 0.308 4.658 4.350 0.000 0.000 0.278 259 T C 1.162 175.906 174.700 0.073 0.000 0.995 259 T CA -0.312 61.835 62.100 0.077 0.000 0.966 259 T CB 1.296 70.224 68.868 0.099 0.000 1.237 259 T HN 0.333 nan 8.240 nan 0.000 0.591 260 S N -0.059 115.676 115.700 0.059 0.000 2.387 260 S HA -0.039 4.431 4.470 0.000 0.000 0.230 260 S C 1.697 176.309 174.600 0.021 0.000 1.035 260 S CA 1.360 59.583 58.200 0.038 0.000 1.014 260 S CB -0.594 62.625 63.200 0.031 0.000 0.836 260 S HN 0.568 nan 8.310 nan 0.000 0.466 261 L N -2.702 118.530 121.223 0.015 0.000 2.653 261 L HA 0.320 4.660 4.340 0.000 0.000 0.230 261 L C 0.468 177.208 176.870 -0.217 0.000 1.055 261 L CA -0.130 54.645 54.840 -0.108 0.000 0.880 261 L CB 0.130 42.075 42.059 -0.191 0.000 1.195 261 L HN 0.279 nan 8.230 nan 0.000 0.492 262 W N 1.245 122.540 121.300 -0.007 0.000 2.492 262 W HA 0.479 5.139 4.660 -0.000 0.000 0.373 262 W C -0.164 176.355 176.519 -0.000 0.000 1.323 262 W CA -0.339 56.996 57.345 -0.016 0.000 1.406 262 W CB 1.017 30.452 29.460 -0.042 0.000 1.398 262 W HN -0.243 nan 8.180 nan 0.000 0.671 263 K N 0.320 120.943 120.400 0.372 0.000 2.569 263 K HA 0.308 4.628 4.320 0.000 0.000 0.259 263 K C -1.680 175.027 176.600 0.178 0.000 0.932 263 K CA -0.927 55.479 56.287 0.199 0.000 0.833 263 K CB 1.840 34.425 32.500 0.141 0.000 1.340 263 K HN 0.460 nan 8.250 nan 0.000 0.429 264 E N 4.864 125.116 120.200 0.088 0.000 2.092 264 E HA 0.293 4.643 4.350 0.000 0.000 0.271 264 E C -0.968 175.639 176.600 0.012 0.000 0.919 264 E CA -0.558 55.870 56.400 0.048 0.000 0.760 264 E CB 0.961 30.663 29.700 0.004 0.000 1.106 264 E HN 0.511 nan 8.360 nan 0.000 0.408 265 M N 2.987 122.591 119.600 0.007 0.000 2.528 265 M HA 0.254 4.734 4.480 0.000 0.000 0.321 265 M C -0.572 175.601 176.300 -0.212 0.000 1.153 265 M CA -0.804 54.400 55.300 -0.161 0.000 0.951 265 M CB 2.353 34.754 32.600 -0.332 0.000 1.705 265 M HN 0.428 nan 8.290 nan 0.000 0.451 266 Q N 1.914 121.538 119.800 -0.293 0.000 2.314 266 Q HA 0.387 4.727 4.340 0.000 0.000 0.259 266 Q C -2.075 173.735 176.000 -0.316 0.000 0.951 266 Q CA -0.366 55.331 55.803 -0.177 0.000 0.909 266 Q CB 1.127 29.811 28.738 -0.090 0.000 1.236 266 Q HN 0.562 nan 8.270 nan 0.000 0.444 267 Y N 2.610 122.937 120.300 0.045 0.000 2.341 267 Y HA 0.403 4.953 4.550 0.000 0.000 0.337 267 Y C -0.235 175.669 175.900 0.007 0.000 1.014 267 Y CA -0.812 57.309 58.100 0.035 0.000 1.111 267 Y CB 1.515 40.013 38.460 0.063 0.000 1.194 267 Y HN 0.544 nan 8.280 nan 0.000 0.462 268 N N 4.673 123.370 118.700 -0.004 0.000 2.540 268 N HA 0.398 5.138 4.740 0.000 0.000 0.275 268 N C -0.937 174.374 175.510 -0.331 0.000 1.053 268 N CA -0.705 52.222 53.050 -0.206 0.000 0.876 268 N CB 1.580 39.998 38.487 -0.115 0.000 1.284 268 N HN 0.512 nan 8.380 nan 0.000 0.518 269 R N 0.658 120.702 120.500 -0.759 0.000 2.837 269 R HA 0.492 4.832 4.340 0.000 0.000 0.271 269 R C -0.955 175.039 176.300 -0.509 0.000 0.993 269 R CA -0.664 55.118 56.100 -0.531 0.000 0.931 269 R CB 1.726 31.812 30.300 -0.357 0.000 1.206 269 R HN 0.376 nan 8.270 nan 0.000 0.474 270 D N 2.433 122.717 120.400 -0.193 0.000 2.217 270 D HA 0.490 5.130 4.640 0.000 0.000 0.243 270 D C 0.267 176.575 176.300 0.012 0.000 1.054 270 D CA -0.298 53.645 54.000 -0.096 0.000 0.838 270 D CB 1.904 42.675 40.800 -0.048 0.000 1.162 270 D HN 0.402 nan 8.370 nan 0.000 0.472 271 I N -2.236 118.337 120.570 0.006 0.000 3.042 271 I HA 0.551 4.721 4.170 0.000 0.000 0.310 271 I C -0.687 175.334 176.117 -0.160 0.000 1.117 271 I CA -0.781 60.537 61.300 0.031 0.000 1.003 271 I CB 2.464 40.450 38.000 -0.023 0.000 1.228 271 I HN -0.040 nan 8.210 nan 0.000 0.443 272 T N 4.916 119.257 114.554 -0.355 0.000 2.788 272 T HA 0.559 4.909 4.350 0.000 0.000 0.296 272 T C -0.126 174.368 174.700 -0.342 0.000 1.009 272 T CA -0.144 61.631 62.100 -0.542 0.000 0.949 272 T CB 0.540 68.779 68.868 -1.048 0.000 0.946 272 T HN 0.371 nan 8.240 nan 0.000 0.453 273 I N 4.178 124.633 120.570 -0.192 0.000 2.291 273 I HA 0.330 4.500 4.170 0.000 0.000 0.290 273 I C 0.556 176.688 176.117 0.025 0.000 1.050 273 I CA -0.548 60.770 61.300 0.031 0.000 1.245 273 I CB 0.486 38.492 38.000 0.009 0.000 1.405 273 I HN 0.305 nan 8.210 nan 0.000 0.478 274 R N 7.053 127.398 120.500 -0.259 0.000 2.338 274 R HA 0.699 5.039 4.340 0.000 0.000 0.317 274 R C -0.927 175.496 176.300 0.204 0.000 0.968 274 R CA -0.514 55.297 56.100 -0.481 0.000 0.849 274 R CB 1.477 30.869 30.300 -1.513 0.000 1.128 274 R HN 0.543 nan 8.270 nan 0.000 0.448 275 F N -0.622 119.402 119.950 0.124 0.000 2.685 275 F HA 0.690 5.217 4.527 -0.000 0.000 0.315 275 F C -0.959 174.893 175.800 0.087 0.000 1.126 275 F CA -1.217 56.904 58.000 0.203 0.000 0.950 275 F CB 1.720 40.794 39.000 0.123 0.000 1.360 275 F HN 0.246 nan 8.300 nan 0.000 0.469 276 K N 0.198 120.664 120.400 0.111 0.000 2.283 276 K HA 0.718 5.038 4.320 0.000 0.000 0.257 276 K C -2.060 174.580 176.600 0.067 0.000 1.066 276 K CA -0.744 55.564 56.287 0.036 0.000 0.891 276 K CB 2.137 34.605 32.500 -0.055 0.000 1.438 276 K HN 0.653 nan 8.250 nan 0.000 0.464 277 F N -0.025 120.046 119.950 0.202 0.000 2.639 277 F HA 0.750 5.277 4.527 -0.000 0.000 0.339 277 F C -0.493 175.408 175.800 0.168 0.000 1.071 277 F CA -0.607 57.527 58.000 0.223 0.000 0.994 277 F CB 2.336 41.478 39.000 0.236 0.000 1.341 277 F HN 0.544 nan 8.300 nan 0.000 0.498 278 A N 0.734 123.803 122.820 0.415 0.000 2.517 278 A HA 0.724 5.044 4.320 0.000 0.000 0.297 278 A C -1.438 176.265 177.584 0.198 0.000 1.050 278 A CA -0.566 51.617 52.037 0.242 0.000 0.694 278 A CB 1.375 20.494 19.000 0.197 0.000 1.277 278 A HN 0.828 nan 8.150 nan 0.000 0.400 279 S N 0.612 116.354 115.700 0.070 0.000 2.548 279 S HA 0.756 5.226 4.470 0.000 0.000 0.276 279 S C -0.574 174.002 174.600 -0.040 0.000 1.129 279 S CA -0.559 57.617 58.200 -0.040 0.000 0.931 279 S CB 1.613 64.690 63.200 -0.205 0.000 1.068 279 S HN 0.788 nan 8.310 nan 0.000 0.480 280 S N 2.249 117.930 115.700 -0.032 0.000 2.475 280 S HA 0.552 5.022 4.470 0.000 0.000 0.281 280 S C -0.375 174.203 174.600 -0.037 0.000 1.198 280 S CA -0.643 57.549 58.200 -0.014 0.000 1.063 280 S CB -0.019 63.189 63.200 0.014 0.000 0.972 280 S HN 0.665 nan 8.310 nan 0.000 0.486 281 I N 3.568 124.124 120.570 -0.024 0.000 2.411 281 I HA 0.331 4.501 4.170 0.000 0.000 0.284 281 I C -0.938 175.208 176.117 0.049 0.000 1.012 281 I CA -0.751 60.550 61.300 0.001 0.000 1.119 281 I CB 1.618 39.591 38.000 -0.045 0.000 1.261 281 I HN 0.250 nan 8.210 nan 0.000 0.448 282 V N 6.239 126.191 119.914 0.064 0.000 2.334 282 V HA 0.323 4.443 4.120 0.000 0.000 0.281 282 V C 0.176 176.257 176.094 -0.021 0.000 1.016 282 V CA -0.810 61.501 62.300 0.018 0.000 0.832 282 V CB 1.360 33.189 31.823 0.010 0.000 0.999 282 V HN 0.639 nan 8.190 nan 0.000 0.439 283 K N 2.898 123.205 120.400 -0.155 0.000 2.174 283 K HA 0.473 4.793 4.320 0.000 0.000 0.275 283 K C 0.161 176.591 176.600 -0.283 0.000 1.015 283 K CA -0.238 55.777 56.287 -0.454 0.000 0.933 283 K CB 0.953 33.059 32.500 -0.657 0.000 1.025 283 K HN 0.712 nan 8.250 nan 0.000 0.463 284 S N 0.981 116.521 115.700 -0.266 0.000 2.652 284 S HA 0.345 4.815 4.470 0.000 0.000 0.270 284 S C 0.221 174.741 174.600 -0.133 0.000 1.243 284 S CA -0.783 57.337 58.200 -0.134 0.000 0.999 284 S CB 1.505 64.669 63.200 -0.060 0.000 0.973 284 S HN 0.789 nan 8.310 nan 0.000 0.544 285 G N -0.426 108.330 108.800 -0.073 0.000 2.634 285 G HA2 0.552 4.512 3.960 0.000 0.000 0.255 285 G HA3 0.552 4.512 3.960 0.000 0.000 0.255 285 G C 0.471 175.356 174.900 -0.025 0.000 1.205 285 G CA 0.154 45.225 45.100 -0.048 0.000 0.884 285 G HN 1.213 nan 8.290 nan 0.000 0.549 286 G N -1.258 107.538 108.800 -0.008 0.000 2.416 286 G HA2 -0.165 3.795 3.960 0.000 0.000 0.203 286 G HA3 -0.165 3.795 3.960 0.000 0.000 0.203 286 G C 0.991 175.908 174.900 0.028 0.000 1.227 286 G CA -0.096 45.008 45.100 0.005 0.000 1.041 286 G HN 1.003 nan 8.290 nan 0.000 0.546 287 L N 1.629 122.869 121.223 0.028 0.000 2.270 287 L HA 0.103 4.443 4.340 0.000 0.000 0.217 287 L C 2.320 179.329 176.870 0.233 0.000 1.107 287 L CA 2.039 56.925 54.840 0.076 0.000 0.772 287 L CB -0.696 41.297 42.059 -0.111 0.000 0.902 287 L HN 2.379 nan 8.230 nan 0.000 0.439 288 G N -2.073 106.833 108.800 0.176 0.000 2.203 288 G HA2 -0.290 3.670 3.960 0.000 0.000 0.231 288 G HA3 -0.290 3.670 3.960 0.000 0.000 0.231 288 G C 0.022 175.043 174.900 0.202 0.000 1.058 288 G CA -0.106 45.039 45.100 0.076 0.000 0.781 288 G HN 0.271 nan 8.290 nan 0.000 0.496 289 Y N -0.359 119.979 120.300 0.064 0.000 2.430 289 Y HA 0.309 4.859 4.550 0.000 0.000 0.248 289 Y C 1.231 177.346 175.900 0.358 0.000 1.108 289 Y CA -0.059 58.212 58.100 0.284 0.000 1.264 289 Y CB 0.723 39.319 38.460 0.226 0.000 1.172 289 Y HN 0.125 nan 8.280 nan 0.000 0.520 290 K N 0.338 120.900 120.400 0.271 0.000 2.265 290 K HA 0.146 4.466 4.320 0.000 0.000 0.267 290 K C -0.774 175.888 176.600 0.103 0.000 0.994 290 K CA -0.275 56.129 56.287 0.196 0.000 0.860 290 K CB 1.204 33.755 32.500 0.086 0.000 1.099 290 K HN 0.084 nan 8.250 nan 0.000 0.448 291 W N 1.266 122.610 121.300 0.072 0.000 2.438 291 W HA 0.099 4.759 4.660 0.000 0.000 0.324 291 W C 1.419 177.981 176.519 0.072 0.000 1.119 291 W CA -0.230 57.191 57.345 0.127 0.000 1.221 291 W CB 2.105 31.710 29.460 0.242 0.000 1.253 291 W HN 0.618 nan 8.180 nan 0.000 0.555 292 S N 1.730 117.544 115.700 0.191 0.000 2.357 292 S HA -0.008 4.462 4.470 0.000 0.000 0.209 292 S C 0.151 174.845 174.600 0.158 0.000 1.023 292 S CA 0.839 59.114 58.200 0.124 0.000 0.933 292 S CB 0.161 63.389 63.200 0.046 0.000 0.897 292 S HN 0.600 nan 8.310 nan 0.000 0.529 293 E N -0.858 119.438 120.200 0.161 0.000 2.429 293 E HA 0.533 4.883 4.350 0.000 0.000 0.276 293 E C -1.475 175.201 176.600 0.125 0.000 0.953 293 E CA -0.821 55.663 56.400 0.140 0.000 0.787 293 E CB 1.329 31.079 29.700 0.084 0.000 1.307 293 E HN 0.309 nan 8.360 nan 0.000 0.458 294 I N 2.360 122.983 120.570 0.088 0.000 2.917 294 I HA 0.144 4.314 4.170 0.000 0.000 0.292 294 I C -0.368 175.694 176.117 -0.093 0.000 1.510 294 I CA -0.510 60.775 61.300 -0.025 0.000 0.858 294 I CB 1.136 39.111 38.000 -0.041 0.000 1.862 294 I HN 0.624 nan 8.210 nan 0.000 0.615 295 S N 1.482 117.149 115.700 -0.056 0.000 2.669 295 S HA 0.642 5.112 4.470 0.000 0.000 0.270 295 S C -0.347 174.198 174.600 -0.092 0.000 1.225 295 S CA -0.395 57.790 58.200 -0.025 0.000 0.991 295 S CB 1.312 64.550 63.200 0.063 0.000 0.987 295 S HN 0.177 nan 8.310 nan 0.000 0.552 296 F N 1.077 121.060 119.950 0.054 0.000 2.380 296 F HA 0.624 5.151 4.527 -0.000 0.000 0.321 296 F C 0.736 176.586 175.800 0.083 0.000 1.103 296 F CA -0.448 57.600 58.000 0.079 0.000 1.067 296 F CB 1.416 40.477 39.000 0.101 0.000 1.265 296 F HN 0.752 nan 8.300 nan 0.000 0.517 297 K N 0.189 120.788 120.400 0.332 0.000 2.556 297 K HA 0.523 4.843 4.320 0.000 0.000 0.274 297 K C -3.325 173.401 176.600 0.209 0.000 0.966 297 K CA -2.243 54.174 56.287 0.216 0.000 0.865 297 K CB 1.490 34.080 32.500 0.150 0.000 1.444 297 K HN 0.085 nan 8.250 nan 0.000 0.433 298 P HA -0.013 nan 4.420 nan 0.000 0.262 298 P C -1.216 176.184 177.300 0.168 0.000 1.182 298 P CA 0.154 63.347 63.100 0.154 0.000 0.761 298 P CB 0.576 32.360 31.700 0.141 0.000 0.795 299 A N 3.665 126.587 122.820 0.169 0.000 2.310 299 A HA 0.369 4.689 4.320 0.000 0.000 0.304 299 A C -0.206 177.496 177.584 0.198 0.000 1.231 299 A CA -0.664 51.482 52.037 0.181 0.000 0.799 299 A CB 0.123 19.234 19.000 0.185 0.000 1.162 299 A HN 0.538 nan 8.150 nan 0.000 0.486 300 N N 0.976 119.796 118.700 0.199 0.000 2.530 300 N HA 0.439 5.179 4.740 0.000 0.000 0.273 300 N C -1.305 174.304 175.510 0.166 0.000 1.173 300 N CA 0.291 53.450 53.050 0.181 0.000 0.967 300 N CB 0.847 39.458 38.487 0.207 0.000 1.109 300 N HN 0.630 nan 8.380 nan 0.000 0.453 301 Y N 1.866 122.079 120.300 -0.145 0.000 2.323 301 Y HA 0.143 4.693 4.550 -0.000 0.000 0.322 301 Y C -1.594 174.205 175.900 -0.167 0.000 1.133 301 Y CA -0.955 57.107 58.100 -0.063 0.000 1.093 301 Y CB 0.834 39.362 38.460 0.113 0.000 1.203 301 Y HN 0.498 nan 8.280 nan 0.000 0.427 302 Q N 6.032 125.399 119.800 -0.722 0.000 2.333 302 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 302 Q C -1.630 173.976 176.000 -0.657 0.000 1.012 302 Q CA -0.773 54.621 55.803 -0.681 0.000 0.824 302 Q CB 2.441 30.927 28.738 -0.418 0.000 1.290 302 Q HN 0.634 nan 8.270 nan 0.000 0.449 303 Y N -1.081 118.898 120.300 -0.535 0.000 2.833 303 Y HA 0.856 5.406 4.550 -0.000 0.000 0.319 303 Y C -0.653 175.182 175.900 -0.108 0.000 1.254 303 Y CA -1.170 56.722 58.100 -0.346 0.000 1.138 303 Y CB 1.477 39.734 38.460 -0.337 0.000 1.352 303 Y HN 0.601 nan 8.280 nan 0.000 0.546 304 T N -0.438 114.227 114.554 0.185 0.000 3.187 304 T HA 0.485 4.835 4.350 0.000 0.000 0.328 304 T C -1.584 173.237 174.700 0.201 0.000 0.951 304 T CA -0.622 61.527 62.100 0.082 0.000 1.049 304 T CB -0.299 68.581 68.868 0.020 0.000 1.015 304 T HN 0.845 nan 8.240 nan 0.000 0.461 305 Y N 0.091 120.484 120.300 0.154 0.000 2.485 305 Y HA 0.776 5.326 4.550 -0.000 0.000 0.345 305 Y C 0.065 176.020 175.900 0.092 0.000 0.998 305 Y CA -1.352 56.828 58.100 0.132 0.000 1.059 305 Y CB 1.162 39.721 38.460 0.166 0.000 1.234 305 Y HN 0.603 nan 8.280 nan 0.000 0.461 306 T N 1.337 116.013 114.554 0.203 0.000 2.737 306 T HA 0.345 4.695 4.350 0.000 0.000 0.296 306 T C -0.287 174.521 174.700 0.181 0.000 0.922 306 T CA -0.770 61.391 62.100 0.102 0.000 1.079 306 T CB 0.569 69.492 68.868 0.092 0.000 0.892 306 T HN 0.892 nan 8.240 nan 0.000 0.514 307 R N 2.868 123.414 120.500 0.076 0.000 2.297 307 R HA 0.167 4.507 4.340 0.000 0.000 0.308 307 R C -0.484 175.865 176.300 0.082 0.000 1.029 307 R CA -0.623 55.563 56.100 0.143 0.000 0.929 307 R CB 0.367 30.729 30.300 0.104 0.000 1.046 307 R HN 0.598 nan 8.270 nan 0.000 0.461 308 D N 3.945 124.397 120.400 0.087 0.000 2.999 308 D HA -0.076 4.564 4.640 0.000 0.000 0.276 308 D C 0.798 177.120 176.300 0.036 0.000 1.481 308 D CA 1.928 55.960 54.000 0.053 0.000 1.095 308 D CB 0.337 41.164 40.800 0.045 0.000 1.165 308 D HN 0.910 nan 8.370 nan 0.000 0.599 309 G N 2.432 111.249 108.800 0.029 0.000 3.033 309 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 309 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 309 G C 0.264 175.171 174.900 0.011 0.000 1.078 309 G CA 0.252 45.363 45.100 0.018 0.000 0.805 309 G HN 0.551 nan 8.290 nan 0.000 0.472 310 E N -0.823 119.381 120.200 0.006 0.000 2.310 310 E HA 0.695 5.045 4.350 0.000 0.000 0.243 310 E C -1.521 175.061 176.600 -0.029 0.000 1.027 310 E CA -0.972 55.422 56.400 -0.010 0.000 0.887 310 E CB 0.816 30.504 29.700 -0.020 0.000 1.828 310 E HN -0.041 nan 8.360 nan 0.000 0.456 311 E N 1.066 121.237 120.200 -0.049 0.000 2.092 311 E HA 0.385 4.735 4.350 0.000 0.000 0.271 311 E C -0.834 175.678 176.600 -0.145 0.000 0.919 311 E CA -0.480 55.873 56.400 -0.078 0.000 0.760 311 E CB 1.804 31.476 29.700 -0.047 0.000 1.106 311 E HN 0.322 nan 8.360 nan 0.000 0.408 312 V N 2.300 122.048 119.914 -0.277 0.000 2.966 312 V HA 0.520 4.640 4.120 0.000 0.000 0.317 312 V C 0.324 176.213 176.094 -0.342 0.000 1.070 312 V CA -0.529 61.540 62.300 -0.386 0.000 1.008 312 V CB 2.056 33.433 31.823 -0.743 0.000 1.070 312 V HN 0.600 nan 8.190 nan 0.000 0.457 313 T N 2.245 116.618 114.554 -0.302 0.000 3.078 313 T HA 0.660 5.010 4.350 0.000 0.000 0.328 313 T C -0.334 174.193 174.700 -0.288 0.000 0.987 313 T CA -0.146 61.814 62.100 -0.234 0.000 1.049 313 T CB 1.125 69.928 68.868 -0.109 0.000 1.011 313 T HN 0.983 nan 8.240 nan 0.000 0.463 314 A N 2.693 125.239 122.820 -0.456 0.000 2.299 314 A HA 0.890 5.210 4.320 0.000 0.000 0.332 314 A C -0.880 176.346 177.584 -0.596 0.000 1.131 314 A CA -0.684 51.025 52.037 -0.548 0.000 0.844 314 A CB 1.063 19.849 19.000 -0.356 0.000 1.251 314 A HN 0.931 nan 8.150 nan 0.000 0.486 315 H N -0.716 118.118 119.070 -0.394 0.000 2.865 315 H HA 0.602 5.158 4.556 -0.000 0.000 0.362 315 H C -0.392 174.915 175.328 -0.035 0.000 1.114 315 H CA 0.187 56.109 56.048 -0.210 0.000 1.208 315 H CB 1.782 31.460 29.762 -0.139 0.000 1.727 315 H HN 0.913 nan 8.280 nan 0.000 0.534 316 T N 1.325 116.000 114.554 0.202 0.000 2.864 316 T HA 0.599 4.949 4.350 0.000 0.000 0.289 316 T C -0.812 174.096 174.700 0.345 0.000 1.082 316 T CA -0.902 61.430 62.100 0.387 0.000 1.009 316 T CB 2.022 71.187 68.868 0.495 0.000 1.234 316 T HN 0.490 nan 8.240 nan 0.000 0.526 317 T N 0.848 115.585 114.554 0.306 0.000 3.031 317 T HA 0.436 4.786 4.350 0.000 0.000 0.305 317 T C -1.095 173.719 174.700 0.189 0.000 0.985 317 T CA -0.564 61.683 62.100 0.246 0.000 1.008 317 T CB 0.849 69.848 68.868 0.219 0.000 1.005 317 T HN 0.995 nan 8.240 nan 0.000 0.444 318 C N 4.712 124.100 119.300 0.147 0.000 2.223 318 C HA 0.732 5.192 4.460 0.000 0.000 0.324 318 C C 0.726 175.728 174.990 0.020 0.000 1.196 318 C CA -0.120 58.913 59.018 0.025 0.000 1.628 318 C CB -1.716 25.978 27.740 -0.077 0.000 2.229 318 C HN 0.920 nan 8.230 nan 0.000 0.486 319 S N 2.899 118.629 115.700 0.050 0.000 2.738 319 S HA 0.836 5.306 4.470 0.000 0.000 0.284 319 S C -0.684 173.871 174.600 -0.075 0.000 1.146 319 S CA -0.564 57.659 58.200 0.039 0.000 0.997 319 S CB 1.640 64.894 63.200 0.090 0.000 1.081 319 S HN 0.709 nan 8.310 nan 0.000 0.553 320 V N 1.746 121.570 119.914 -0.150 0.000 2.851 320 V HA 0.529 4.649 4.120 0.000 0.000 0.307 320 V C -0.910 174.999 176.094 -0.309 0.000 1.129 320 V CA -0.811 61.322 62.300 -0.279 0.000 0.932 320 V CB 2.111 33.714 31.823 -0.368 0.000 1.024 320 V HN 0.861 nan 8.190 nan 0.000 0.426 321 N N 1.678 120.152 118.700 -0.377 0.000 2.229 321 N HA 0.648 5.388 4.740 0.000 0.000 0.298 321 N C 0.460 175.922 175.510 -0.081 0.000 1.114 321 N CA 0.644 53.538 53.050 -0.259 0.000 0.776 321 N CB 2.135 40.362 38.487 -0.432 0.000 1.501 321 N HN 1.197 nan 8.380 nan 0.000 0.474 322 G N 2.122 110.909 108.800 -0.021 0.000 2.225 322 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 322 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 322 G C 0.429 175.361 174.900 0.053 0.000 1.024 322 G CA 0.804 45.929 45.100 0.041 0.000 0.784 322 G HN 0.645 nan 8.290 nan 0.000 0.507 323 M N -0.712 118.907 119.600 0.032 0.000 2.240 323 M HA 0.384 4.864 4.480 0.000 0.000 0.317 323 M C 0.039 176.410 176.300 0.118 0.000 1.087 323 M CA 0.007 55.350 55.300 0.072 0.000 1.176 323 M CB -0.394 32.269 32.600 0.105 0.000 1.439 323 M HN 0.095 nan 8.290 nan 0.000 0.452 324 N N 0.801 119.609 118.700 0.181 0.000 2.430 324 N HA 0.410 5.150 4.740 0.000 0.000 0.292 324 N C -1.610 174.018 175.510 0.197 0.000 1.051 324 N CA -0.459 52.696 53.050 0.175 0.000 0.917 324 N CB 0.878 39.525 38.487 0.267 0.000 1.164 324 N HN 0.498 nan 8.380 nan 0.000 0.484 325 D N 1.358 121.775 120.400 0.029 0.000 2.347 325 D HA 0.280 4.920 4.640 0.000 0.000 0.235 325 D C -0.526 175.665 176.300 -0.182 0.000 1.149 325 D CA -0.021 53.965 54.000 -0.023 0.000 0.850 325 D CB 0.285 41.059 40.800 -0.042 0.000 1.061 325 D HN 0.249 nan 8.370 nan 0.000 0.487 326 F N 1.693 121.390 119.950 -0.422 0.000 2.450 326 F HA 0.553 5.080 4.527 0.000 0.000 0.361 326 F C 0.766 176.220 175.800 -0.577 0.000 1.092 326 F CA -0.749 56.933 58.000 -0.529 0.000 1.105 326 F CB 0.887 39.390 39.000 -0.829 0.000 1.458 326 F HN 0.389 nan 8.300 nan 0.000 0.496 327 N N -1.111 117.549 118.700 -0.067 0.000 3.533 327 N HA 0.413 5.153 4.740 0.000 0.000 0.229 327 N C -2.257 173.510 175.510 0.430 0.000 1.418 327 N CA -0.793 52.363 53.050 0.178 0.000 0.880 327 N CB 1.434 39.957 38.487 0.060 0.000 1.415 327 N HN 0.428 nan 8.380 nan 0.000 0.491 328 F N 0.762 120.814 119.950 0.169 0.000 2.574 328 F HA 0.565 5.092 4.527 0.000 0.000 0.313 328 F C -1.574 174.212 175.800 -0.025 0.000 1.130 328 F CA -0.783 57.263 58.000 0.078 0.000 0.936 328 F CB 1.989 41.008 39.000 0.031 0.000 1.219 328 F HN 0.770 nan 8.300 nan 0.000 0.445 329 N N 3.585 121.751 118.700 -0.890 0.000 2.716 329 N HA 0.307 5.047 4.740 0.000 0.000 0.253 329 N C 0.063 175.051 175.510 -0.869 0.000 1.170 329 N CA -0.145 52.467 53.050 -0.730 0.000 0.807 329 N CB 1.018 39.325 38.487 -0.300 0.000 1.183 329 N HN 0.899 nan 8.380 nan 0.000 0.524 330 G N 1.345 109.471 108.800 -1.123 0.000 3.379 330 G HA2 0.471 4.431 3.960 0.000 0.000 0.253 330 G HA3 0.471 4.431 3.960 0.000 0.000 0.253 330 G C 0.507 175.327 174.900 -0.133 0.000 1.262 330 G CA 0.249 45.078 45.100 -0.452 0.000 0.959 330 G HN 0.698 nan 8.290 nan 0.000 0.524 331 G N -1.396 107.309 108.800 -0.159 0.000 2.340 331 G HA2 0.170 4.130 3.960 0.000 0.000 0.527 331 G HA3 0.170 4.130 3.960 0.000 0.000 0.527 331 G C 0.169 175.033 174.900 -0.060 0.000 1.381 331 G CA -0.061 45.002 45.100 -0.062 0.000 1.001 331 G HN 0.318 nan 8.290 nan 0.000 0.626 332 S N -0.386 115.293 115.700 -0.033 0.000 2.539 332 S HA 0.338 4.808 4.470 0.000 0.000 0.221 332 S C 1.061 175.650 174.600 -0.019 0.000 0.987 332 S CA -0.179 58.003 58.200 -0.030 0.000 0.929 332 S CB -0.118 63.066 63.200 -0.027 0.000 0.832 332 S HN 0.507 nan 8.310 nan 0.000 0.492 333 L N 1.515 122.731 121.223 -0.011 0.000 2.439 333 L HA 0.300 4.640 4.340 0.000 0.000 0.259 333 L C -1.711 175.139 176.870 -0.033 0.000 1.129 333 L CA -2.236 52.592 54.840 -0.019 0.000 0.803 333 L CB 0.119 42.169 42.059 -0.014 0.000 1.161 333 L HN -0.127 nan 8.230 nan 0.000 0.462 334 P HA -0.122 nan 4.420 nan 0.000 0.221 334 P C 1.094 178.221 177.300 -0.289 0.000 1.145 334 P CA 1.070 64.090 63.100 -0.133 0.000 0.795 334 P CB 0.075 31.686 31.700 -0.148 0.000 0.775 335 T N -6.042 108.360 114.554 -0.253 0.000 3.086 335 T HA 0.099 4.449 4.350 0.000 0.000 0.250 335 T C 0.428 175.279 174.700 0.251 0.000 1.074 335 T CA -0.210 61.701 62.100 -0.315 0.000 0.988 335 T CB -0.367 68.389 68.868 -0.186 0.000 0.988 335 T HN -0.076 nan 8.240 nan 0.000 0.530 336 D N 2.092 122.608 120.400 0.195 0.000 2.277 336 D HA 0.255 4.895 4.640 0.000 0.000 0.249 336 D C -0.467 176.035 176.300 0.337 0.000 1.134 336 D CA -0.537 53.608 54.000 0.241 0.000 0.863 336 D CB 0.821 41.676 40.800 0.093 0.000 1.143 336 D HN 0.207 nan 8.370 nan 0.000 0.458 337 F N 3.118 123.216 119.950 0.247 0.000 2.572 337 F HA 0.174 4.701 4.527 -0.000 0.000 0.370 337 F C -0.506 175.394 175.800 0.166 0.000 1.103 337 F CA -0.016 58.134 58.000 0.251 0.000 1.286 337 F CB 0.434 39.565 39.000 0.218 0.000 1.105 337 F HN 0.032 nan 8.300 nan 0.000 0.583 338 V N 7.201 126.791 119.914 -0.540 0.000 3.048 338 V HA 0.412 4.532 4.120 0.000 0.000 0.303 338 V C -0.582 175.264 176.094 -0.413 0.000 1.214 338 V CA -0.953 61.034 62.300 -0.522 0.000 0.984 338 V CB 2.203 33.902 31.823 -0.207 0.000 1.054 338 V HN 0.601 nan 8.190 nan 0.000 0.430 339 I N 2.180 122.625 120.570 -0.207 0.000 2.521 339 I HA 0.229 4.399 4.170 0.000 0.000 0.277 339 I C 1.136 177.337 176.117 0.140 0.000 1.054 339 I CA -0.077 61.265 61.300 0.069 0.000 1.117 339 I CB 1.957 40.048 38.000 0.151 0.000 1.217 339 I HN 0.655 nan 8.210 nan 0.000 0.469 340 S N 3.907 119.674 115.700 0.112 0.000 2.387 340 S HA -0.115 4.355 4.470 0.000 0.000 0.230 340 S C 0.902 175.559 174.600 0.095 0.000 1.035 340 S CA 1.280 59.525 58.200 0.075 0.000 1.014 340 S CB -0.098 63.138 63.200 0.060 0.000 0.836 340 S HN 0.678 nan 8.310 nan 0.000 0.466 341 R N -0.144 120.447 120.500 0.152 0.000 2.560 341 R HA 0.340 4.680 4.340 0.000 0.000 0.267 341 R C -2.265 174.148 176.300 0.189 0.000 1.150 341 R CA -0.669 55.495 56.100 0.107 0.000 0.997 341 R CB 0.879 31.215 30.300 0.060 0.000 1.250 341 R HN 0.294 nan 8.270 nan 0.000 0.433 342 Y N 0.456 120.827 120.300 0.119 0.000 2.492 342 Y HA 0.520 5.070 4.550 -0.000 0.000 0.346 342 Y C -1.098 174.857 175.900 0.092 0.000 0.997 342 Y CA -1.128 57.007 58.100 0.059 0.000 1.025 342 Y CB 1.590 40.068 38.460 0.030 0.000 1.263 342 Y HN 0.397 nan 8.280 nan 0.000 0.454 343 E N 2.926 123.204 120.200 0.131 0.000 2.283 343 E HA 0.579 4.929 4.350 0.000 0.000 0.278 343 E C -1.180 175.572 176.600 0.255 0.000 1.027 343 E CA -0.979 55.541 56.400 0.199 0.000 0.843 343 E CB 2.432 32.323 29.700 0.318 0.000 1.062 343 E HN 0.510 nan 8.360 nan 0.000 0.401 344 V N 4.155 124.235 119.914 0.277 0.000 2.686 344 V HA 0.323 4.443 4.120 0.000 0.000 0.306 344 V C -0.081 176.123 176.094 0.184 0.000 1.065 344 V CA -0.879 61.486 62.300 0.107 0.000 0.894 344 V CB 1.627 33.211 31.823 -0.397 0.000 1.004 344 V HN 0.555 nan 8.190 nan 0.000 0.424 345 I N 1.675 122.305 120.570 0.100 0.000 2.396 345 I HA 0.686 4.856 4.170 0.000 0.000 0.292 345 I C -0.203 175.949 176.117 0.058 0.000 0.999 345 I CA -0.334 60.984 61.300 0.030 0.000 1.310 345 I CB 1.110 39.039 38.000 -0.118 0.000 1.404 345 I HN 0.522 nan 8.210 nan 0.000 0.496 346 K N 3.134 123.584 120.400 0.084 0.000 2.197 346 K HA 0.249 4.569 4.320 0.000 0.000 0.247 346 K C 0.854 177.483 176.600 0.047 0.000 1.077 346 K CA -0.698 55.648 56.287 0.099 0.000 0.882 346 K CB 1.213 33.813 32.500 0.167 0.000 1.396 346 K HN 0.667 nan 8.250 nan 0.000 0.482 347 E N 1.043 121.267 120.200 0.040 0.000 2.219 347 E HA -0.260 4.090 4.350 0.000 0.000 0.198 347 E C 0.690 177.281 176.600 -0.016 0.000 0.998 347 E CA 1.700 58.098 56.400 -0.004 0.000 0.818 347 E CB -0.579 29.120 29.700 -0.001 0.000 0.741 347 E HN 0.680 nan 8.360 nan 0.000 0.477 348 N N 0.476 119.204 118.700 0.046 0.000 2.383 348 N HA 0.001 4.741 4.740 0.000 0.000 0.192 348 N C -0.158 175.442 175.510 0.151 0.000 1.141 348 N CA -0.113 52.997 53.050 0.099 0.000 0.851 348 N CB 0.311 38.862 38.487 0.106 0.000 0.976 348 N HN -0.129 nan 8.380 nan 0.000 0.465 349 S N 0.195 115.940 115.700 0.074 0.000 2.549 349 S HA 0.432 4.902 4.470 0.000 0.000 0.297 349 S C -1.233 173.395 174.600 0.047 0.000 1.115 349 S CA -0.495 57.764 58.200 0.098 0.000 1.059 349 S CB 0.881 64.091 63.200 0.017 0.000 1.046 349 S HN 0.158 nan 8.310 nan 0.000 0.506 350 Y N 0.502 120.783 120.300 -0.031 0.000 2.468 350 Y HA 0.558 5.108 4.550 -0.000 0.000 0.342 350 Y C -0.205 175.631 175.900 -0.105 0.000 1.021 350 Y CA -0.935 57.186 58.100 0.035 0.000 1.079 350 Y CB 1.373 39.939 38.460 0.177 0.000 1.226 350 Y HN 0.299 nan 8.280 nan 0.000 0.460 351 V N 3.983 124.044 119.914 0.246 0.000 2.384 351 V HA 0.364 4.484 4.120 0.000 0.000 0.287 351 V C -0.941 175.468 176.094 0.525 0.000 1.020 351 V CA -1.147 61.249 62.300 0.160 0.000 0.850 351 V CB 0.703 32.553 31.823 0.046 0.000 0.987 351 V HN 0.664 nan 8.190 nan 0.000 0.436 352 Y N 3.194 123.576 120.300 0.137 0.000 2.341 352 Y HA 0.697 5.247 4.550 0.000 0.000 0.337 352 Y C -0.151 175.797 175.900 0.080 0.000 1.014 352 Y CA -1.283 56.904 58.100 0.145 0.000 1.111 352 Y CB 2.338 40.853 38.460 0.092 0.000 1.194 352 Y HN 0.323 nan 8.280 nan 0.000 0.462 353 V N 3.846 123.940 119.914 0.301 0.000 2.447 353 V HA 0.137 4.257 4.120 0.000 0.000 0.292 353 V C -0.750 175.525 176.094 0.301 0.000 1.021 353 V CA -1.000 61.415 62.300 0.192 0.000 0.850 353 V CB 1.474 33.295 31.823 -0.003 0.000 1.005 353 V HN 0.752 nan 8.190 nan 0.000 0.426 354 D N 3.738 124.281 120.400 0.239 0.000 2.277 354 D HA 0.313 4.953 4.640 0.000 0.000 0.249 354 D C -0.844 175.653 176.300 0.329 0.000 1.134 354 D CA 0.122 54.245 54.000 0.205 0.000 0.863 354 D CB 2.184 43.057 40.800 0.123 0.000 1.143 354 D HN 0.553 nan 8.370 nan 0.000 0.458 355 Y N 2.002 122.438 120.300 0.227 0.000 2.446 355 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 355 Y C -1.673 174.263 175.900 0.060 0.000 0.984 355 Y CA -1.135 57.127 58.100 0.269 0.000 1.058 355 Y CB 1.592 40.343 38.460 0.485 0.000 1.220 355 Y HN 0.511 nan 8.280 nan 0.000 0.455 356 W N 7.738 128.292 121.300 -1.244 0.000 3.439 356 W HA 0.461 5.122 4.660 0.000 0.000 0.323 356 W C -2.142 173.532 176.519 -1.407 0.000 1.174 356 W CA -0.553 55.870 57.345 -1.538 0.000 1.224 356 W CB 1.239 30.139 29.460 -0.933 0.000 1.348 356 W HN 0.715 nan 8.180 nan 0.000 0.498 357 D N 2.260 121.325 120.400 -2.226 0.000 2.490 357 D HA 0.221 4.861 4.640 0.000 0.000 0.232 357 D C 0.483 175.659 176.300 -1.873 0.000 1.053 357 D CA -0.496 52.676 54.000 -1.380 0.000 0.914 357 D CB 1.563 42.108 40.800 -0.424 0.000 1.431 357 D HN 0.365 nan 8.370 nan 0.000 0.483 358 D N 0.001 119.764 120.400 -1.061 0.000 2.358 358 D HA -0.076 4.564 4.640 0.000 0.000 0.241 358 D C 0.195 176.324 176.300 -0.284 0.000 1.094 358 D CA -0.082 53.585 54.000 -0.555 0.000 0.907 358 D CB -0.459 40.276 40.800 -0.108 0.000 0.893 358 D HN 0.336 nan 8.370 nan 0.000 0.528 359 S N -0.436 115.109 115.700 -0.258 0.000 2.641 359 S HA 0.049 4.519 4.470 0.000 0.000 0.261 359 S C 1.217 175.762 174.600 -0.091 0.000 1.257 359 S CA -0.449 57.689 58.200 -0.103 0.000 0.983 359 S CB 1.203 64.384 63.200 -0.032 0.000 0.990 359 S HN -0.055 nan 8.310 nan 0.000 0.572 360 Q N 0.680 120.435 119.800 -0.076 0.000 2.197 360 Q HA -0.023 4.317 4.340 0.000 0.000 0.207 360 Q C 2.282 178.068 176.000 -0.355 0.000 0.984 360 Q CA 1.968 57.713 55.803 -0.096 0.000 0.869 360 Q CB -0.913 27.836 28.738 0.018 0.000 0.906 360 Q HN 0.864 nan 8.270 nan 0.000 0.426 361 A N -0.914 121.582 122.820 -0.541 0.000 2.067 361 A HA -0.005 4.315 4.320 0.000 0.000 0.217 361 A C 1.450 178.539 177.584 -0.825 0.000 1.156 361 A CA 0.686 52.046 52.037 -1.128 0.000 0.683 361 A CB -0.336 18.210 19.000 -0.756 0.000 0.808 361 A HN 0.380 nan 8.150 nan 0.000 0.455 362 F N -1.430 118.307 119.950 -0.355 0.000 2.714 362 F HA 0.144 4.671 4.527 0.000 0.000 0.294 362 F C 2.008 177.757 175.800 -0.085 0.000 1.120 362 F CA 0.148 58.005 58.000 -0.238 0.000 1.398 362 F CB 0.084 38.802 39.000 -0.469 0.000 1.120 362 F HN 0.071 nan 8.300 nan 0.000 0.589 363 R N 1.585 122.102 120.500 0.029 0.000 2.293 363 R HA -0.264 4.076 4.340 0.000 0.000 0.228 363 R C 0.452 176.826 176.300 0.123 0.000 1.105 363 R CA 2.261 58.404 56.100 0.073 0.000 0.860 363 R CB -0.985 29.324 30.300 0.015 0.000 0.923 363 R HN 0.106 nan 8.270 nan 0.000 0.414 364 N N -0.278 118.483 118.700 0.101 0.000 2.535 364 N HA 0.091 4.831 4.740 0.000 0.000 0.294 364 N C -0.689 174.906 175.510 0.141 0.000 1.408 364 N CA -0.136 52.996 53.050 0.137 0.000 0.927 364 N CB 0.379 38.962 38.487 0.160 0.000 1.276 364 N HN 0.303 nan 8.380 nan 0.000 0.505 365 M N 1.052 120.724 119.600 0.120 0.000 2.307 365 M HA 0.021 4.501 4.480 0.000 0.000 0.346 365 M C 0.005 176.353 176.300 0.081 0.000 1.552 365 M CA 0.576 55.936 55.300 0.100 0.000 1.116 365 M CB 0.391 33.065 32.600 0.123 0.000 1.889 365 M HN -0.085 nan 8.290 nan 0.000 0.460 366 V N 4.830 124.777 119.914 0.055 0.000 3.110 366 V HA 0.142 4.262 4.120 0.000 0.000 0.233 366 V C -0.955 174.973 176.094 -0.277 0.000 1.550 366 V CA -0.032 62.198 62.300 -0.117 0.000 1.186 366 V CB 0.348 32.094 31.823 -0.129 0.000 1.052 366 V HN 0.740 nan 8.190 nan 0.000 0.452 367 Y N 0.371 120.677 120.300 0.011 0.000 2.331 367 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 367 Y C -0.481 175.414 175.900 -0.009 0.000 0.960 367 Y CA -0.808 57.279 58.100 -0.022 0.000 1.130 367 Y CB 2.086 40.503 38.460 -0.071 0.000 1.164 367 Y HN -0.113 nan 8.280 nan 0.000 0.458 368 V N 4.474 124.454 119.914 0.111 0.000 2.888 368 V HA 0.674 4.794 4.120 0.000 0.000 0.309 368 V C -0.685 175.435 176.094 0.043 0.000 1.114 368 V CA -1.069 61.273 62.300 0.070 0.000 0.940 368 V CB 2.473 34.315 31.823 0.032 0.000 1.021 368 V HN 0.845 nan 8.190 nan 0.000 0.426 369 R N 1.223 121.746 120.500 0.039 0.000 2.846 369 R HA 0.715 5.055 4.340 0.000 0.000 0.263 369 R C -0.460 175.856 176.300 0.026 0.000 1.080 369 R CA -0.267 55.846 56.100 0.022 0.000 0.961 369 R CB 1.565 31.874 30.300 0.014 0.000 1.231 369 R HN 0.565 nan 8.270 nan 0.000 0.465 370 S N -0.219 115.493 115.700 0.019 0.000 3.436 370 S HA -0.166 4.304 4.470 0.000 0.000 0.393 370 S C -0.694 173.931 174.600 0.042 0.000 0.914 370 S CA 0.797 59.012 58.200 0.025 0.000 1.317 370 S CB -1.287 61.927 63.200 0.024 0.000 0.920 370 S HN 0.487 nan 8.310 nan 0.000 0.564 371 L N 1.074 122.317 121.223 0.033 0.000 2.341 371 L HA 0.940 5.280 4.340 0.000 0.000 0.278 371 L C -0.203 176.696 176.870 0.048 0.000 1.005 371 L CA 0.324 55.191 54.840 0.045 0.000 0.818 371 L CB 1.502 43.563 42.059 0.005 0.000 1.259 371 L HN 0.547 nan 8.230 nan 0.000 0.418 372 A N 3.503 126.378 122.820 0.092 0.000 2.540 372 A HA 1.033 5.353 4.320 0.000 0.000 0.291 372 A C -1.651 176.031 177.584 0.165 0.000 1.083 372 A CA -0.117 51.977 52.037 0.095 0.000 0.650 372 A CB 1.111 20.152 19.000 0.068 0.000 1.292 372 A HN 1.956 nan 8.150 nan 0.000 0.435 373 A N 0.224 123.136 122.820 0.153 0.000 2.590 373 A HA 0.652 4.972 4.320 0.000 0.000 0.294 373 A C -1.170 176.482 177.584 0.114 0.000 1.046 373 A CA 0.001 52.149 52.037 0.184 0.000 0.684 373 A CB 0.613 19.814 19.000 0.336 0.000 1.279 373 A HN 1.265 nan 8.150 nan 0.000 0.415 374 N N 0.757 119.505 118.700 0.080 0.000 2.456 374 N HA 0.643 5.383 4.740 0.000 0.000 0.288 374 N C -1.242 174.280 175.510 0.018 0.000 1.059 374 N CA -0.369 52.706 53.050 0.042 0.000 0.946 374 N CB 0.942 39.446 38.487 0.028 0.000 1.150 374 N HN 0.605 nan 8.380 nan 0.000 0.479 375 L N 2.495 123.723 121.223 0.009 0.000 2.341 375 L HA 0.457 4.797 4.340 0.000 0.000 0.254 375 L C 0.022 176.908 176.870 0.027 0.000 1.040 375 L CA -0.640 54.190 54.840 -0.017 0.000 0.837 375 L CB 1.888 43.910 42.059 -0.063 0.000 1.425 375 L HN 0.671 nan 8.230 nan 0.000 0.414 376 N N -0.698 118.021 118.700 0.031 0.000 2.307 376 N HA 0.423 5.163 4.740 0.000 0.000 0.278 376 N C -1.060 174.500 175.510 0.084 0.000 1.313 376 N CA -0.162 52.918 53.050 0.050 0.000 0.938 376 N CB 0.433 38.937 38.487 0.029 0.000 1.057 376 N HN 0.491 nan 8.380 nan 0.000 0.479 377 S N -0.304 115.419 115.700 0.039 0.000 2.543 377 S HA 0.481 4.951 4.470 0.000 0.000 0.273 377 S C -1.757 172.805 174.600 -0.063 0.000 1.152 377 S CA -0.621 57.544 58.200 -0.058 0.000 0.910 377 S CB 1.200 64.378 63.200 -0.037 0.000 1.105 377 S HN 0.267 nan 8.310 nan 0.000 0.465 378 V N 5.297 125.138 119.914 -0.121 0.000 3.087 378 V HA 0.670 4.790 4.120 0.000 0.000 0.306 378 V C -1.624 174.420 176.094 -0.084 0.000 1.187 378 V CA -0.824 61.445 62.300 -0.052 0.000 0.999 378 V CB 2.149 33.986 31.823 0.024 0.000 1.049 378 V HN 0.929 nan 8.190 nan 0.000 0.431 379 I N 4.337 124.889 120.570 -0.030 0.000 2.382 379 I HA 0.418 4.588 4.170 0.000 0.000 0.286 379 I C -0.682 175.404 176.117 -0.051 0.000 1.002 379 I CA -0.348 60.928 61.300 -0.040 0.000 1.135 379 I CB 1.409 39.406 38.000 -0.005 0.000 1.288 379 I HN 0.478 nan 8.210 nan 0.000 0.448 380 C N 4.306 123.502 119.300 -0.173 0.000 2.285 380 C HA 0.595 5.055 4.460 0.000 0.000 0.335 380 C C 0.809 175.669 174.990 -0.216 0.000 1.267 380 C CA -0.498 58.270 59.018 -0.415 0.000 1.762 380 C CB 0.283 27.624 27.740 -0.665 0.000 2.365 380 C HN 0.777 nan 8.230 nan 0.000 0.527 381 T N 0.564 115.066 114.554 -0.087 0.000 2.856 381 T HA 0.705 5.055 4.350 0.000 0.000 0.283 381 T C 0.193 174.882 174.700 -0.019 0.000 1.008 381 T CA -0.298 61.785 62.100 -0.028 0.000 0.997 381 T CB 1.665 70.550 68.868 0.028 0.000 0.992 381 T HN 0.870 nan 8.240 nan 0.000 0.454 382 G N 0.425 109.196 108.800 -0.049 0.000 2.539 382 G HA2 0.547 4.507 3.960 0.000 0.000 0.258 382 G HA3 0.547 4.507 3.960 0.000 0.000 0.258 382 G C 0.430 175.319 174.900 -0.019 0.000 1.202 382 G CA -0.340 44.724 45.100 -0.060 0.000 0.851 382 G HN 1.017 nan 8.290 nan 0.000 0.556 383 G N -0.988 107.798 108.800 -0.025 0.000 3.075 383 G HA2 0.503 4.463 3.960 0.000 0.000 0.156 383 G HA3 0.503 4.463 3.960 0.000 0.000 0.156 383 G C -0.791 174.105 174.900 -0.008 0.000 1.403 383 G CA -0.437 44.656 45.100 -0.011 0.000 1.033 383 G HN 0.503 nan 8.290 nan 0.000 0.589 384 D N -0.674 119.724 120.400 -0.004 0.000 2.505 384 D HA 0.407 5.047 4.640 0.000 0.000 0.249 384 D C -1.882 174.423 176.300 0.008 0.000 1.082 384 D CA -0.053 53.945 54.000 -0.002 0.000 0.839 384 D CB 2.672 43.460 40.800 -0.019 0.000 1.317 384 D HN 0.221 nan 8.370 nan 0.000 0.497 385 Y N 1.427 121.643 120.300 -0.140 0.000 2.331 385 Y HA 0.218 4.768 4.550 -0.000 0.000 0.326 385 Y C -0.740 174.988 175.900 -0.287 0.000 1.020 385 Y CA -0.695 57.253 58.100 -0.253 0.000 1.136 385 Y CB 1.268 39.500 38.460 -0.380 0.000 1.157 385 Y HN 0.211 nan 8.280 nan 0.000 0.444 386 S N 5.051 120.323 115.700 -0.714 0.000 2.462 386 S HA 0.568 5.038 4.470 0.000 0.000 0.294 386 S C -1.126 173.069 174.600 -0.676 0.000 1.144 386 S CA -0.643 57.319 58.200 -0.396 0.000 1.088 386 S CB 0.519 63.669 63.200 -0.082 0.000 1.009 386 S HN 0.417 nan 8.310 nan 0.000 0.484 387 F N 1.628 121.251 119.950 -0.546 0.000 2.390 387 F HA 0.499 5.026 4.527 0.000 0.000 0.361 387 F C 0.999 176.434 175.800 -0.609 0.000 1.124 387 F CA -1.396 56.195 58.000 -0.683 0.000 1.149 387 F CB 0.123 38.341 39.000 -1.303 0.000 1.160 387 F HN 0.805 nan 8.300 nan 0.000 0.501 388 A N 6.077 128.588 122.820 -0.516 0.000 2.535 388 A HA 0.284 4.604 4.320 0.000 0.000 0.290 388 A C 0.010 177.279 177.584 -0.525 0.000 1.270 388 A CA -0.168 51.138 52.037 -1.219 0.000 0.937 388 A CB -0.811 17.567 19.000 -1.037 0.000 1.096 388 A HN 0.788 nan 8.150 nan 0.000 0.534 389 L N 4.539 125.467 121.223 -0.490 0.000 2.305 389 L HA 0.226 4.566 4.340 0.000 0.000 0.281 389 L C -1.291 175.612 176.870 0.055 0.000 1.085 389 L CA -1.874 52.896 54.840 -0.117 0.000 0.813 389 L CB 1.505 43.489 42.059 -0.126 0.000 1.157 389 L HN 0.452 nan 8.230 nan 0.000 0.436 390 P HA -0.162 nan 4.420 nan 0.000 0.217 390 P C -0.055 177.351 177.300 0.177 0.000 1.148 390 P CA 1.046 64.229 63.100 0.137 0.000 0.834 390 P CB 0.250 32.087 31.700 0.228 0.000 0.783 391 V N -4.687 115.321 119.914 0.157 0.000 3.103 391 V HA 0.671 4.791 4.120 0.000 0.000 0.311 391 V C 0.775 176.943 176.094 0.124 0.000 1.322 391 V CA -0.396 61.997 62.300 0.156 0.000 1.063 391 V CB 0.791 32.727 31.823 0.189 0.000 1.090 391 V HN 0.315 nan 8.190 nan 0.000 0.462 392 G N 1.004 109.859 108.800 0.091 0.000 2.574 392 G HA2 -0.125 3.835 3.960 0.000 0.000 0.282 392 G HA3 -0.125 3.835 3.960 0.000 0.000 0.282 392 G C -0.659 174.257 174.900 0.028 0.000 1.257 392 G CA 0.287 45.420 45.100 0.054 0.000 0.956 392 G HN 0.744 nan 8.290 nan 0.000 0.560 393 Q N -0.809 118.997 119.800 0.009 0.000 2.285 393 Q HA 0.283 4.623 4.340 0.000 0.000 0.269 393 Q C -0.591 175.446 176.000 0.061 0.000 1.030 393 Q CA -0.698 55.079 55.803 -0.044 0.000 0.788 393 Q CB 1.324 29.973 28.738 -0.149 0.000 1.266 393 Q HN 0.631 nan 8.270 nan 0.000 0.438 394 W N 3.477 124.683 121.300 -0.155 0.000 2.603 394 W HA 0.075 4.735 4.660 -0.000 0.000 0.349 394 W C -2.081 174.290 176.519 -0.245 0.000 1.291 394 W CA -1.511 55.712 57.345 -0.203 0.000 1.277 394 W CB -1.387 27.989 29.460 -0.140 0.000 1.292 394 W HN 0.271 nan 8.180 nan 0.000 0.578 395 P HA 0.178 nan 4.420 nan 0.000 0.276 395 P C -0.389 176.840 177.300 -0.118 0.000 1.235 395 P CA -0.157 62.753 63.100 -0.315 0.000 0.772 395 P CB 0.947 32.185 31.700 -0.770 0.000 0.871 396 V N 4.725 124.619 119.914 -0.033 0.000 2.448 396 V HA 0.378 4.498 4.120 0.000 0.000 0.295 396 V C 0.167 176.309 176.094 0.079 0.000 1.025 396 V CA -0.698 61.646 62.300 0.074 0.000 0.859 396 V CB 1.682 33.517 31.823 0.021 0.000 0.988 396 V HN 0.587 nan 8.190 nan 0.000 0.431 397 M N 4.063 123.779 119.600 0.192 0.000 2.216 397 M HA 0.569 5.048 4.480 0.000 0.000 0.356 397 M C -0.280 176.058 176.300 0.064 0.000 1.205 397 M CA 0.577 55.949 55.300 0.120 0.000 1.122 397 M CB 1.161 33.846 32.600 0.142 0.000 1.571 397 M HN 0.832 nan 8.290 nan 0.000 0.464 398 T N 2.961 117.551 114.554 0.060 0.000 2.885 398 T HA 0.734 5.084 4.350 0.000 0.000 0.322 398 T C -0.546 174.203 174.700 0.082 0.000 1.387 398 T CA 0.517 62.644 62.100 0.044 0.000 1.041 398 T CB 1.283 70.162 68.868 0.019 0.000 1.287 398 T HN 1.280 nan 8.240 nan 0.000 0.491 399 G N 0.900 109.737 108.800 0.062 0.000 2.500 399 G HA2 0.491 4.451 3.960 0.000 0.000 0.209 399 G HA3 0.491 4.451 3.960 0.000 0.000 0.209 399 G C 0.401 175.363 174.900 0.104 0.000 1.283 399 G CA 0.404 45.562 45.100 0.096 0.000 0.960 399 G HN 2.588 nan 8.290 nan 0.000 0.528 400 G N -1.836 107.070 108.800 0.176 0.000 2.907 400 G HA2 0.583 4.543 3.960 0.000 0.000 0.686 400 G HA3 0.583 4.543 3.960 0.000 0.000 0.686 400 G C -0.076 174.848 174.900 0.039 0.000 1.115 400 G CA 0.913 46.067 45.100 0.090 0.000 0.760 400 G HN 3.006 nan 8.290 nan 0.000 0.620 401 A N 0.344 123.196 122.820 0.054 0.000 2.580 401 A HA 1.038 5.358 4.320 0.000 0.000 0.301 401 A C -0.206 177.401 177.584 0.039 0.000 1.054 401 A CA 0.511 52.563 52.037 0.024 0.000 0.751 401 A CB 1.032 20.062 19.000 0.050 0.000 1.275 401 A HN 2.620 nan 8.150 nan 0.000 0.403 402 V N -0.642 119.265 119.914 -0.011 0.000 3.120 402 V HA 0.975 5.095 4.120 0.000 0.000 0.303 402 V C -0.237 175.840 176.094 -0.029 0.000 1.238 402 V CA -0.204 62.094 62.300 -0.003 0.000 1.008 402 V CB 1.608 33.426 31.823 -0.009 0.000 1.064 402 V HN 1.870 nan 8.190 nan 0.000 0.434 403 S N 2.654 118.352 115.700 -0.003 0.000 2.509 403 S HA 0.904 5.374 4.470 0.000 0.000 0.297 403 S C -0.924 173.605 174.600 -0.118 0.000 1.118 403 S CA -0.743 57.419 58.200 -0.063 0.000 1.074 403 S CB 1.459 64.663 63.200 0.007 0.000 1.038 403 S HN 0.834 nan 8.310 nan 0.000 0.498 404 L N 2.736 123.794 121.223 -0.274 0.000 2.317 404 L HA 0.573 4.913 4.340 0.000 0.000 0.281 404 L C -0.639 176.078 176.870 -0.256 0.000 1.024 404 L CA -0.327 54.406 54.840 -0.178 0.000 0.810 404 L CB 0.974 42.783 42.059 -0.415 0.000 1.240 404 L HN 0.774 nan 8.230 nan 0.000 0.427 405 H N -0.214 119.065 119.070 0.348 0.000 2.689 405 H HA 0.383 4.939 4.556 -0.000 0.000 0.346 405 H C -0.345 175.110 175.328 0.210 0.000 1.037 405 H CA -0.671 55.536 56.048 0.266 0.000 1.234 405 H CB 1.857 31.688 29.762 0.114 0.000 1.572 405 H HN 0.550 nan 8.280 nan 0.000 0.524 406 S N 1.663 117.440 115.700 0.129 0.000 2.575 406 S HA 0.155 4.625 4.470 0.000 0.000 0.295 406 S C 1.060 175.604 174.600 -0.094 0.000 1.267 406 S CA 0.321 58.380 58.200 -0.235 0.000 1.074 406 S CB 0.037 63.139 63.200 -0.164 0.000 0.829 406 S HN 0.797 nan 8.310 nan 0.000 0.497 407 A N 4.639 127.372 122.820 -0.144 0.000 1.938 407 A HA 0.665 4.985 4.320 0.000 0.000 0.207 407 A C 1.021 178.590 177.584 -0.025 0.000 1.292 407 A CA 0.709 52.739 52.037 -0.012 0.000 0.700 407 A CB -0.449 18.605 19.000 0.090 0.000 0.947 407 A HN 1.071 nan 8.150 nan 0.000 0.476 408 G N -2.079 106.677 108.800 -0.072 0.000 2.600 408 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 408 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 408 G C -1.820 173.026 174.900 -0.091 0.000 1.408 408 G CA 0.283 45.347 45.100 -0.060 0.000 0.782 408 G HN 1.037 nan 8.290 nan 0.000 0.482 409 V N 0.120 119.975 119.914 -0.099 0.000 2.760 409 V HA 0.917 5.037 4.120 0.000 0.000 0.309 409 V C -0.184 175.777 176.094 -0.222 0.000 1.077 409 V CA 0.619 62.794 62.300 -0.208 0.000 0.910 409 V CB 1.799 33.545 31.823 -0.128 0.000 1.008 409 V HN 1.727 nan 8.190 nan 0.000 0.424 410 T N 3.817 118.190 114.554 -0.301 0.000 2.681 410 T HA 0.627 4.977 4.350 0.000 0.000 0.296 410 T C -0.815 173.759 174.700 -0.210 0.000 1.157 410 T CA -0.931 61.039 62.100 -0.217 0.000 1.025 410 T CB 1.386 70.141 68.868 -0.189 0.000 1.441 410 T HN 0.647 nan 8.240 nan 0.000 0.504 411 L N 2.388 123.527 121.223 -0.141 0.000 2.305 411 L HA 0.671 5.011 4.340 0.000 0.000 0.281 411 L C 0.463 177.278 176.870 -0.091 0.000 1.085 411 L CA -0.464 54.313 54.840 -0.105 0.000 0.813 411 L CB 1.229 43.243 42.059 -0.075 0.000 1.157 411 L HN 1.067 nan 8.230 nan 0.000 0.436 412 S N 1.287 116.944 115.700 -0.072 0.000 2.671 412 S HA 0.754 5.224 4.470 0.000 0.000 0.277 412 S C -0.720 173.855 174.600 -0.041 0.000 1.165 412 S CA -0.745 57.428 58.200 -0.046 0.000 0.822 412 S CB 2.369 65.541 63.200 -0.046 0.000 1.150 412 S HN 0.432 nan 8.310 nan 0.000 0.479 413 T N 1.517 116.054 114.554 -0.028 0.000 2.916 413 T HA 0.509 4.859 4.350 0.000 0.000 0.298 413 T C -1.359 173.265 174.700 -0.127 0.000 1.031 413 T CA -0.684 61.346 62.100 -0.117 0.000 0.993 413 T CB 1.643 70.447 68.868 -0.106 0.000 1.045 413 T HN 0.659 nan 8.240 nan 0.000 0.454 414 Q N 1.579 121.200 119.800 -0.300 0.000 2.271 414 Q HA 0.550 4.890 4.340 0.000 0.000 0.258 414 Q C -1.287 174.434 176.000 -0.465 0.000 0.936 414 Q CA -0.487 55.169 55.803 -0.245 0.000 0.909 414 Q CB 1.550 30.128 28.738 -0.267 0.000 1.253 414 Q HN 0.543 nan 8.270 nan 0.000 0.440 415 F N 1.181 121.083 119.950 -0.080 0.000 2.403 415 F HA 0.343 4.870 4.527 0.000 0.000 0.355 415 F C 0.143 175.923 175.800 -0.033 0.000 1.119 415 F CA -0.312 57.644 58.000 -0.073 0.000 1.007 415 F CB 1.862 40.833 39.000 -0.049 0.000 1.194 415 F HN 0.384 nan 8.300 nan 0.000 0.443 416 T N 1.805 116.404 114.554 0.076 0.000 2.938 416 T HA 0.154 4.504 4.350 0.000 0.000 0.285 416 T C 0.802 175.550 174.700 0.079 0.000 1.028 416 T CA -0.644 61.532 62.100 0.126 0.000 1.005 416 T CB 1.450 70.425 68.868 0.179 0.000 1.157 416 T HN 0.455 nan 8.240 nan 0.000 0.550 417 D N -0.012 120.382 120.400 -0.010 0.000 2.264 417 D HA -0.029 4.611 4.640 0.000 0.000 0.208 417 D C 1.193 177.277 176.300 -0.361 0.000 0.966 417 D CA 1.326 55.172 54.000 -0.256 0.000 0.864 417 D CB 0.106 40.595 40.800 -0.518 0.000 0.933 417 D HN 0.406 nan 8.370 nan 0.000 0.499 418 F N 0.189 120.128 119.950 -0.017 0.000 2.505 418 F HA 0.068 4.596 4.527 0.000 0.000 0.289 418 F C 1.103 176.840 175.800 -0.105 0.000 1.101 418 F CA -0.161 57.810 58.000 -0.048 0.000 1.446 418 F CB 0.301 39.276 39.000 -0.042 0.000 1.123 418 F HN -0.244 nan 8.300 nan 0.000 0.564 419 V N -2.417 117.518 119.914 0.034 0.000 3.216 419 V HA 0.807 4.927 4.120 0.000 0.000 0.302 419 V C -0.950 174.938 176.094 -0.345 0.000 1.286 419 V CA -0.955 61.237 62.300 -0.180 0.000 1.048 419 V CB 1.692 33.323 31.823 -0.319 0.000 1.081 419 V HN 0.024 nan 8.190 nan 0.000 0.442 420 S N 2.260 117.669 115.700 -0.484 0.000 2.532 420 S HA 0.894 5.364 4.470 0.000 0.000 0.299 420 S C -1.040 173.130 174.600 -0.717 0.000 1.105 420 S CA -0.721 57.019 58.200 -0.766 0.000 1.018 420 S CB 1.184 63.948 63.200 -0.726 0.000 1.021 420 S HN 1.093 nan 8.310 nan 0.000 0.483 421 L N 2.490 123.251 121.223 -0.770 0.000 2.439 421 L HA 0.498 4.838 4.340 0.000 0.000 0.270 421 L C -0.513 176.095 176.870 -0.437 0.000 0.972 421 L CA -0.831 53.556 54.840 -0.754 0.000 0.836 421 L CB 1.723 43.069 42.059 -1.187 0.000 1.255 421 L HN 0.681 nan 8.230 nan 0.000 0.404 422 N N 1.705 120.275 118.700 -0.217 0.000 2.470 422 N HA 0.421 5.161 4.740 0.000 0.000 0.268 422 N C -0.326 175.248 175.510 0.107 0.000 1.136 422 N CA -0.027 52.991 53.050 -0.052 0.000 0.961 422 N CB 0.998 39.490 38.487 0.008 0.000 1.067 422 N HN 0.753 nan 8.380 nan 0.000 0.468 423 S N 1.881 117.612 115.700 0.052 0.000 2.819 423 S HA 0.513 4.983 4.470 0.000 0.000 0.299 423 S C -1.154 173.478 174.600 0.053 0.000 1.192 423 S CA -0.995 57.264 58.200 0.098 0.000 0.847 423 S CB 0.976 64.173 63.200 -0.005 0.000 1.224 423 S HN 0.234 nan 8.310 nan 0.000 0.537 424 L N 1.286 122.536 121.223 0.045 0.000 2.295 424 L HA 0.607 4.947 4.340 0.000 0.000 0.285 424 L C 0.227 176.858 176.870 -0.398 0.000 1.035 424 L CA -0.647 54.060 54.840 -0.223 0.000 0.806 424 L CB 1.441 43.289 42.059 -0.353 0.000 1.214 424 L HN 0.743 nan 8.230 nan 0.000 0.426 425 R N 2.818 123.041 120.500 -0.462 0.000 2.255 425 R HA 0.407 4.747 4.340 0.000 0.000 0.326 425 R C -1.443 174.534 176.300 -0.539 0.000 0.986 425 R CA -0.464 55.420 56.100 -0.360 0.000 0.847 425 R CB 0.634 30.797 30.300 -0.227 0.000 1.111 425 R HN 0.330 nan 8.270 nan 0.000 0.452 426 F N 4.783 124.724 119.950 -0.015 0.000 2.309 426 F HA 0.358 4.886 4.527 0.000 0.000 0.366 426 F C 1.049 176.716 175.800 -0.222 0.000 1.104 426 F CA -0.635 57.281 58.000 -0.140 0.000 1.179 426 F CB 0.528 39.485 39.000 -0.071 0.000 1.437 426 F HN 0.425 nan 8.300 nan 0.000 0.528 427 R N 1.939 122.350 120.500 -0.148 0.000 2.873 427 R HA 0.276 4.616 4.340 0.000 0.000 0.267 427 R C -1.512 174.697 176.300 -0.152 0.000 1.009 427 R CA 0.520 56.609 56.100 -0.017 0.000 1.152 427 R CB 0.393 30.661 30.300 -0.054 0.000 1.047 427 R HN 0.425 nan 8.270 nan 0.000 0.470 428 F N 0.352 120.484 119.950 0.304 0.000 2.604 428 F HA 0.384 4.911 4.527 -0.000 0.000 0.316 428 F C -0.268 175.513 175.800 -0.031 0.000 1.136 428 F CA -0.721 57.361 58.000 0.137 0.000 0.989 428 F CB 1.837 40.886 39.000 0.082 0.000 1.258 428 F HN 0.394 nan 8.300 nan 0.000 0.451 429 R N 3.122 123.699 120.500 0.128 0.000 2.404 429 R HA 0.696 5.036 4.340 0.000 0.000 0.291 429 R C -1.244 175.084 176.300 0.046 0.000 1.025 429 R CA -0.852 55.190 56.100 -0.097 0.000 0.991 429 R CB 1.354 31.635 30.300 -0.031 0.000 1.053 429 R HN 0.541 nan 8.270 nan 0.000 0.479 430 L N 2.215 123.399 121.223 -0.064 0.000 2.280 430 L HA 0.344 4.684 4.340 0.000 0.000 0.287 430 L C -0.139 176.749 176.870 0.031 0.000 1.023 430 L CA -0.482 54.365 54.840 0.011 0.000 0.819 430 L CB 1.897 43.933 42.059 -0.037 0.000 1.212 430 L HN 0.542 nan 8.230 nan 0.000 0.420 431 T N 2.093 116.707 114.554 0.100 0.000 2.795 431 T HA 0.090 4.440 4.350 0.000 0.000 0.282 431 T C 0.290 174.993 174.700 0.005 0.000 0.980 431 T CA -0.306 61.827 62.100 0.055 0.000 1.012 431 T CB 2.072 71.012 68.868 0.120 0.000 0.936 431 T HN 0.310 nan 8.240 nan 0.000 0.457 432 V N 5.421 125.285 119.914 -0.084 0.000 2.359 432 V HA -0.024 4.096 4.120 0.000 0.000 0.228 432 V C 0.473 176.454 176.094 -0.187 0.000 1.331 432 V CA 0.516 62.695 62.300 -0.201 0.000 1.419 432 V CB -1.034 30.518 31.823 -0.452 0.000 1.427 432 V HN 0.655 nan 8.190 nan 0.000 0.488 433 E N 3.278 123.470 120.200 -0.013 0.000 2.373 433 E HA 0.119 4.469 4.350 0.000 0.000 0.263 433 E C 0.942 177.634 176.600 0.154 0.000 1.073 433 E CA -0.082 56.345 56.400 0.044 0.000 0.894 433 E CB 1.013 30.744 29.700 0.050 0.000 1.008 433 E HN 0.749 nan 8.360 nan 0.000 0.420 434 E N 2.861 123.149 120.200 0.146 0.000 1.998 434 E HA -0.185 4.165 4.350 0.000 0.000 0.221 434 E C -1.258 175.442 176.600 0.167 0.000 1.018 434 E CA 0.728 57.243 56.400 0.191 0.000 0.891 434 E CB -1.143 28.627 29.700 0.116 0.000 0.807 434 E HN 0.263 nan 8.360 nan 0.000 0.523 435 P HA -0.116 nan 4.420 nan 0.000 0.185 435 P C -0.656 176.701 177.300 0.096 0.000 0.860 435 P CA 0.352 63.497 63.100 0.076 0.000 1.176 435 P CB -0.209 31.526 31.700 0.059 0.000 1.233 436 S N 3.612 119.346 115.700 0.058 0.000 2.587 436 S HA 0.377 4.847 4.470 0.000 0.000 0.260 436 S C -0.095 174.549 174.600 0.074 0.000 1.353 436 S CA -0.493 57.722 58.200 0.025 0.000 0.995 436 S CB 0.060 63.177 63.200 -0.138 0.000 0.912 436 S HN 0.269 nan 8.310 nan 0.000 0.568 437 F N 0.392 120.305 119.950 -0.061 0.000 2.579 437 F HA 0.871 5.398 4.527 -0.000 0.000 0.324 437 F C -0.416 175.337 175.800 -0.078 0.000 1.058 437 F CA -0.202 57.757 58.000 -0.069 0.000 0.944 437 F CB 1.526 40.479 39.000 -0.078 0.000 1.245 437 F HN 0.812 nan 8.300 nan 0.000 0.477 438 S N 1.587 117.255 115.700 -0.054 0.000 2.627 438 S HA 0.691 5.161 4.470 0.000 0.000 0.268 438 S C -1.717 172.866 174.600 -0.028 0.000 1.130 438 S CA -1.083 57.007 58.200 -0.183 0.000 0.819 438 S CB 0.895 63.963 63.200 -0.221 0.000 1.100 438 S HN 0.864 nan 8.310 nan 0.000 0.465 439 I N 1.980 122.495 120.570 -0.091 0.000 2.465 439 I HA 0.463 4.633 4.170 0.000 0.000 0.291 439 I C 0.643 176.676 176.117 -0.140 0.000 1.014 439 I CA -0.718 60.520 61.300 -0.105 0.000 1.093 439 I CB 2.400 40.294 38.000 -0.177 0.000 1.267 439 I HN 0.935 nan 8.210 nan 0.000 0.431 440 T N 1.745 116.228 114.554 -0.117 0.000 2.856 440 T HA 0.267 4.617 4.350 0.000 0.000 0.306 440 T C 0.829 175.440 174.700 -0.149 0.000 1.062 440 T CA -0.288 61.743 62.100 -0.115 0.000 1.083 440 T CB 0.630 69.444 68.868 -0.090 0.000 0.984 440 T HN 0.801 nan 8.240 nan 0.000 0.542 441 R N -1.634 118.800 120.500 -0.109 0.000 3.946 441 R HA -0.160 4.180 4.340 0.000 0.000 0.329 441 R C 0.147 176.399 176.300 -0.079 0.000 1.209 441 R CA 1.145 57.192 56.100 -0.088 0.000 0.909 441 R CB -2.663 27.574 30.300 -0.105 0.000 1.355 441 R HN 0.967 nan 8.270 nan 0.000 0.539 442 T N -0.837 113.646 114.554 -0.119 0.000 2.942 442 T HA 0.304 4.654 4.350 0.000 0.000 0.327 442 T C -0.998 173.629 174.700 -0.121 0.000 1.360 442 T CA -0.883 61.135 62.100 -0.136 0.000 1.055 442 T CB 1.275 69.892 68.868 -0.418 0.000 1.261 442 T HN 0.219 nan 8.240 nan 0.000 0.485 443 R N 2.258 122.723 120.500 -0.057 0.000 2.473 443 R HA 0.229 4.569 4.340 0.000 0.000 0.315 443 R C 0.423 176.672 176.300 -0.084 0.000 0.972 443 R CA -0.090 55.981 56.100 -0.047 0.000 1.047 443 R CB -0.149 30.152 30.300 0.001 0.000 0.932 443 R HN 0.484 nan 8.270 nan 0.000 0.411 444 V N 1.084 120.935 119.914 -0.106 0.000 2.322 444 V HA 0.092 4.212 4.120 0.000 0.000 0.258 444 V C 1.049 177.040 176.094 -0.172 0.000 1.074 444 V CA -0.300 61.908 62.300 -0.154 0.000 0.909 444 V CB 1.434 33.166 31.823 -0.151 0.000 1.090 444 V HN 0.656 nan 8.190 nan 0.000 0.486 445 S N 3.834 119.427 115.700 -0.178 0.000 2.500 445 S HA -0.006 4.464 4.470 0.000 0.000 0.239 445 S C 0.945 175.391 174.600 -0.256 0.000 0.989 445 S CA 0.406 58.508 58.200 -0.164 0.000 0.951 445 S CB -0.452 62.695 63.200 -0.087 0.000 0.759 445 S HN 0.908 nan 8.310 nan 0.000 0.523 446 R N 0.285 120.543 120.500 -0.403 0.000 3.084 446 R HA -0.146 4.194 4.340 0.000 0.000 0.258 446 R C -0.974 175.043 176.300 -0.470 0.000 0.914 446 R CA 0.335 56.167 56.100 -0.446 0.000 0.646 446 R CB -2.339 27.784 30.300 -0.294 0.000 1.330 446 R HN 0.379 nan 8.270 nan 0.000 0.465 447 L N 1.645 122.500 121.223 -0.613 0.000 2.344 447 L HA 0.442 4.782 4.340 0.000 0.000 0.272 447 L C 0.395 177.280 176.870 0.025 0.000 1.035 447 L CA -0.964 53.742 54.840 -0.223 0.000 0.807 447 L CB 0.786 42.890 42.059 0.075 0.000 1.237 447 L HN 0.072 nan 8.230 nan 0.000 0.442 448 Y N 1.015 121.426 120.300 0.185 0.000 2.319 448 Y HA 0.582 5.132 4.550 0.000 0.000 0.328 448 Y C 0.844 176.894 175.900 0.250 0.000 1.133 448 Y CA 0.158 58.376 58.100 0.197 0.000 1.265 448 Y CB 1.250 39.784 38.460 0.124 0.000 1.218 448 Y HN 0.631 nan 8.280 nan 0.000 0.508 449 G N 1.538 110.547 108.800 0.349 0.000 2.347 449 G HA2 0.274 4.234 3.960 0.000 0.000 0.321 449 G HA3 0.274 4.234 3.960 0.000 0.000 0.321 449 G C -2.666 172.199 174.900 -0.058 0.000 1.412 449 G CA -1.196 43.984 45.100 0.134 0.000 0.990 449 G HN 0.538 nan 8.290 nan 0.000 0.637 450 L N 2.318 123.463 121.223 -0.129 0.000 2.319 450 L HA 0.759 5.099 4.340 0.000 0.000 0.281 450 L C -2.183 174.574 176.870 -0.189 0.000 1.005 450 L CA -2.083 52.640 54.840 -0.194 0.000 0.828 450 L CB 2.078 44.050 42.059 -0.145 0.000 1.227 450 L HN 0.439 nan 8.230 nan 0.000 0.415 451 P HA 0.192 nan 4.420 nan 0.000 0.288 451 P C -0.384 176.722 177.300 -0.323 0.000 1.267 451 P CA -0.578 62.324 63.100 -0.329 0.000 0.815 451 P CB 1.669 33.041 31.700 -0.546 0.000 0.989 452 A N 2.745 125.230 122.820 -0.557 0.000 2.215 452 A HA 0.161 4.481 4.320 0.000 0.000 0.208 452 A C 1.813 179.051 177.584 -0.576 0.000 1.296 452 A CA 1.001 52.453 52.037 -0.974 0.000 0.918 452 A CB -1.271 16.690 19.000 -1.731 0.000 0.806 452 A HN 0.612 nan 8.150 nan 0.000 0.490 453 A N 0.495 123.045 122.820 -0.450 0.000 1.832 453 A HA -0.015 4.305 4.320 0.000 0.000 0.214 453 A C 1.277 178.645 177.584 -0.360 0.000 1.204 453 A CA 1.474 53.219 52.037 -0.488 0.000 0.606 453 A CB -0.149 18.616 19.000 -0.390 0.000 0.849 453 A HN 0.513 nan 8.150 nan 0.000 0.445 454 N N -1.244 117.329 118.700 -0.211 0.000 2.711 454 N HA 0.304 5.044 4.740 0.000 0.000 0.263 454 N C -2.614 172.832 175.510 -0.106 0.000 1.667 454 N CA -1.665 51.324 53.050 -0.103 0.000 0.785 454 N CB 0.923 39.402 38.487 -0.014 0.000 1.231 454 N HN -0.088 nan 8.380 nan 0.000 0.503 455 P HA -0.044 nan 4.420 nan 0.000 0.215 455 P C 0.932 178.199 177.300 -0.056 0.000 1.153 455 P CA 1.041 63.983 63.100 -0.264 0.000 0.853 455 P CB 0.410 31.808 31.700 -0.503 0.000 0.788 456 N N -0.773 117.996 118.700 0.114 0.000 2.188 456 N HA -0.133 4.607 4.740 0.000 0.000 0.184 456 N C 0.510 176.099 175.510 0.132 0.000 1.018 456 N CA 1.115 54.327 53.050 0.270 0.000 0.858 456 N CB -1.292 37.272 38.487 0.128 0.000 0.989 456 N HN 0.125 nan 8.380 nan 0.000 0.426 457 N N -0.060 118.668 118.700 0.046 0.000 2.708 457 N HA -0.217 4.523 4.740 0.000 0.000 0.255 457 N C 0.748 176.227 175.510 -0.052 0.000 1.046 457 N CA 1.380 54.434 53.050 0.006 0.000 0.715 457 N CB -1.305 37.206 38.487 0.041 0.000 0.895 457 N HN 0.456 nan 8.380 nan 0.000 0.545 458 G N -0.338 108.423 108.800 -0.065 0.000 2.562 458 G HA2 -0.437 3.523 3.960 0.000 0.000 0.241 458 G HA3 -0.437 3.523 3.960 0.000 0.000 0.241 458 G C 0.288 175.084 174.900 -0.173 0.000 1.120 458 G CA 0.932 45.974 45.100 -0.098 0.000 0.673 458 G HN 0.748 nan 8.290 nan 0.000 0.519 459 K N 0.765 121.013 120.400 -0.253 0.000 2.524 459 K HA 0.192 4.512 4.320 0.000 0.000 0.279 459 K C 1.171 177.501 176.600 -0.450 0.000 0.993 459 K CA 0.482 56.507 56.287 -0.437 0.000 1.030 459 K CB 0.709 32.775 32.500 -0.723 0.000 0.891 459 K HN 0.263 nan 8.250 nan 0.000 0.488 460 E N 2.459 122.359 120.200 -0.501 0.000 2.208 460 E HA -0.102 4.248 4.350 0.000 0.000 0.193 460 E C -0.733 175.578 176.600 -0.482 0.000 0.988 460 E CA 1.209 57.358 56.400 -0.418 0.000 0.828 460 E CB 0.144 29.638 29.700 -0.344 0.000 0.763 460 E HN 0.484 nan 8.360 nan 0.000 0.478 461 Y N -3.877 116.080 120.300 -0.572 0.000 2.661 461 Y HA 0.415 4.965 4.550 -0.000 0.000 0.339 461 Y C -1.747 173.725 175.900 -0.714 0.000 1.186 461 Y CA -1.925 55.781 58.100 -0.656 0.000 1.137 461 Y CB -0.239 37.843 38.460 -0.629 0.000 1.354 461 Y HN -0.220 nan 8.280 nan 0.000 0.469 462 Y N 1.490 121.567 120.300 -0.372 0.000 2.352 462 Y HA 0.583 5.133 4.550 -0.000 0.000 0.326 462 Y C 0.393 176.103 175.900 -0.318 0.000 1.166 462 Y CA -0.463 57.381 58.100 -0.428 0.000 1.182 462 Y CB 1.643 39.746 38.460 -0.595 0.000 1.216 462 Y HN 0.746 nan 8.280 nan 0.000 0.474 463 E N 1.283 121.524 120.200 0.067 0.000 2.288 463 E HA 0.766 5.116 4.350 0.000 0.000 0.268 463 E C -1.950 174.714 176.600 0.107 0.000 0.885 463 E CA -0.773 55.673 56.400 0.077 0.000 0.767 463 E CB 2.064 31.816 29.700 0.087 0.000 1.220 463 E HN 0.451 nan 8.360 nan 0.000 0.427 464 V N 1.845 121.808 119.914 0.081 0.000 2.777 464 V HA 0.606 4.726 4.120 0.000 0.000 0.306 464 V C -0.649 175.411 176.094 -0.055 0.000 1.112 464 V CA -0.677 61.649 62.300 0.044 0.000 0.917 464 V CB 1.500 33.381 31.823 0.097 0.000 1.018 464 V HN 0.818 nan 8.190 nan 0.000 0.426 465 A N 2.774 125.555 122.820 -0.066 0.000 2.299 465 A HA 1.087 5.407 4.320 0.000 0.000 0.332 465 A C 0.307 177.834 177.584 -0.094 0.000 1.131 465 A CA 0.054 52.027 52.037 -0.106 0.000 0.844 465 A CB 1.864 20.811 19.000 -0.088 0.000 1.251 465 A HN 1.895 nan 8.150 nan 0.000 0.486 466 G N -0.409 108.331 108.800 -0.100 0.000 2.317 466 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 466 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 466 G C -1.227 173.639 174.900 -0.057 0.000 1.287 466 G CA -0.260 44.795 45.100 -0.075 0.000 0.850 466 G HN 1.338 nan 8.290 nan 0.000 0.515 467 R N -1.524 118.962 120.500 -0.023 0.000 2.799 467 R HA 0.884 5.224 4.340 0.000 0.000 0.270 467 R C -1.224 175.127 176.300 0.084 0.000 1.010 467 R CA -0.950 55.123 56.100 -0.045 0.000 0.916 467 R CB 1.948 32.194 30.300 -0.090 0.000 1.228 467 R HN 1.282 nan 8.270 nan 0.000 0.469 468 F N -1.737 118.249 119.950 0.059 0.000 2.643 468 F HA 0.769 5.296 4.527 0.000 0.000 0.314 468 F C -1.273 174.565 175.800 0.064 0.000 1.096 468 F CA -1.198 56.854 58.000 0.087 0.000 0.953 468 F CB 2.138 41.233 39.000 0.157 0.000 1.345 468 F HN 0.584 nan 8.300 nan 0.000 0.468 469 S N 2.019 117.953 115.700 0.389 0.000 2.614 469 S HA 0.866 5.336 4.470 0.000 0.000 0.288 469 S C -1.552 173.210 174.600 0.270 0.000 1.137 469 S CA -0.481 57.869 58.200 0.250 0.000 0.992 469 S CB 0.918 64.183 63.200 0.108 0.000 1.026 469 S HN 1.271 nan 8.310 nan 0.000 0.486 470 L N 2.213 123.591 121.223 0.258 0.000 2.671 470 L HA 0.788 5.128 4.340 0.000 0.000 0.259 470 L C -1.673 175.283 176.870 0.143 0.000 1.021 470 L CA -0.930 54.009 54.840 0.165 0.000 0.871 470 L CB 1.380 43.514 42.059 0.125 0.000 1.472 470 L HN 0.558 nan 8.230 nan 0.000 0.410 471 I N 1.116 121.745 120.570 0.098 0.000 2.436 471 I HA 0.639 4.809 4.170 0.000 0.000 0.289 471 I C -0.504 175.679 176.117 0.109 0.000 1.010 471 I CA -0.545 60.810 61.300 0.092 0.000 1.098 471 I CB 2.020 40.047 38.000 0.044 0.000 1.266 471 I HN 0.733 nan 8.210 nan 0.000 0.434 472 S N 6.728 122.528 115.700 0.165 0.000 2.659 472 S HA 0.428 4.898 4.470 0.000 0.000 0.312 472 S C -0.827 173.883 174.600 0.184 0.000 1.114 472 S CA -0.623 57.685 58.200 0.180 0.000 1.063 472 S CB 1.037 64.357 63.200 0.200 0.000 0.996 472 S HN 0.479 nan 8.310 nan 0.000 0.478 473 L N 7.422 128.720 121.223 0.124 0.000 2.500 473 L HA 0.486 4.826 4.340 0.000 0.000 0.272 473 L C -0.932 176.078 176.870 0.234 0.000 1.149 473 L CA 0.783 55.654 54.840 0.052 0.000 0.897 473 L CB 0.022 41.943 42.059 -0.230 0.000 1.178 473 L HN 0.492 nan 8.230 nan 0.000 0.473 474 V N 5.700 125.843 119.914 0.380 0.000 3.040 474 V HA 0.523 4.643 4.120 0.000 0.000 0.312 474 V C -2.344 174.081 176.094 0.552 0.000 1.115 474 V CA -1.979 60.615 62.300 0.490 0.000 0.998 474 V CB 1.942 33.972 31.823 0.345 0.000 1.042 474 V HN 0.621 nan 8.190 nan 0.000 0.433 475 P HA 0.030 nan 4.420 nan 0.000 0.261 475 P C 0.957 178.234 177.300 -0.039 0.000 1.183 475 P CA 0.630 63.530 63.100 -0.334 0.000 0.761 475 P CB 0.648 32.087 31.700 -0.435 0.000 0.785 476 S N 3.523 119.181 115.700 -0.070 0.000 2.372 476 S HA -0.203 4.267 4.470 0.000 0.000 0.227 476 S C 1.060 175.694 174.600 0.056 0.000 1.044 476 S CA 1.013 59.234 58.200 0.035 0.000 1.050 476 S CB -0.763 62.444 63.200 0.013 0.000 0.901 476 S HN 0.600 nan 8.310 nan 0.000 0.447 477 N N 1.249 119.995 118.700 0.076 0.000 2.458 477 N HA -0.078 4.662 4.740 0.000 0.000 0.258 477 N C 0.458 176.048 175.510 0.133 0.000 1.219 477 N CA 0.380 53.503 53.050 0.123 0.000 0.902 477 N CB 0.751 39.359 38.487 0.201 0.000 1.076 477 N HN 0.324 nan 8.380 nan 0.000 0.455 478 D N 1.149 121.594 120.400 0.076 0.000 2.194 478 D HA -0.124 4.516 4.640 0.000 0.000 0.204 478 D C -0.166 176.172 176.300 0.063 0.000 0.964 478 D CA 0.781 54.828 54.000 0.080 0.000 0.846 478 D CB 0.161 40.996 40.800 0.058 0.000 0.962 478 D HN 0.722 nan 8.370 nan 0.000 0.490 479 D N -0.472 119.930 120.400 0.004 0.000 3.072 479 D HA -0.026 4.614 4.640 0.000 0.000 0.250 479 D C -0.179 176.061 176.300 -0.100 0.000 1.304 479 D CA -0.444 53.531 54.000 -0.041 0.000 0.861 479 D CB -0.971 39.781 40.800 -0.079 0.000 1.062 479 D HN 0.088 nan 8.370 nan 0.000 0.481 480 Y N 0.405 120.698 120.300 -0.012 0.000 2.480 480 Y HA 0.522 5.072 4.550 -0.000 0.000 0.323 480 Y C 0.789 176.692 175.900 0.005 0.000 1.267 480 Y CA -0.385 57.703 58.100 -0.021 0.000 1.336 480 Y CB 1.280 39.709 38.460 -0.052 0.000 1.361 480 Y HN -0.028 nan 8.280 nan 0.000 0.518 481 Q N -0.549 119.418 119.800 0.278 0.000 2.648 481 Q HA 0.537 4.877 4.340 0.000 0.000 0.300 481 Q C -1.735 174.344 176.000 0.132 0.000 0.954 481 Q CA -1.048 54.850 55.803 0.157 0.000 0.757 481 Q CB 2.773 31.571 28.738 0.099 0.000 1.482 481 Q HN 0.579 nan 8.270 nan 0.000 0.437 482 T N 1.442 116.051 114.554 0.092 0.000 2.916 482 T HA 0.458 4.808 4.350 0.000 0.000 0.298 482 T C -2.643 172.073 174.700 0.027 0.000 1.031 482 T CA -1.191 60.946 62.100 0.062 0.000 0.993 482 T CB 1.447 70.351 68.868 0.061 0.000 1.045 482 T HN 0.277 nan 8.240 nan 0.000 0.454 483 P HA 0.260 nan 4.420 nan 0.000 0.262 483 P C 0.275 177.542 177.300 -0.055 0.000 1.199 483 P CA -0.042 63.050 63.100 -0.013 0.000 0.763 483 P CB 0.606 32.302 31.700 -0.007 0.000 0.790 484 I N 1.916 122.437 120.570 -0.081 0.000 3.718 484 I HA 0.024 4.194 4.170 0.000 0.000 0.297 484 I C 0.531 176.531 176.117 -0.195 0.000 1.220 484 I CA 0.323 61.522 61.300 -0.169 0.000 1.381 484 I CB 0.286 38.180 38.000 -0.177 0.000 1.238 484 I HN 0.341 nan 8.210 nan 0.000 0.448 485 T N 0.311 114.793 114.554 -0.120 0.000 2.899 485 T HA 0.267 4.617 4.350 0.000 0.000 0.295 485 T C -0.006 174.658 174.700 -0.061 0.000 1.033 485 T CA -0.566 61.482 62.100 -0.086 0.000 1.084 485 T CB 1.147 69.993 68.868 -0.037 0.000 0.979 485 T HN 0.103 nan 8.240 nan 0.000 0.532 486 N N 0.258 118.935 118.700 -0.039 0.000 2.741 486 N HA 0.696 5.436 4.740 0.000 0.000 0.310 486 N C -1.020 174.475 175.510 -0.026 0.000 1.295 486 N CA -0.906 52.130 53.050 -0.023 0.000 0.893 486 N CB 1.878 40.361 38.487 -0.008 0.000 1.247 486 N HN 0.913 nan 8.380 nan 0.000 0.596 487 S N -1.283 114.398 115.700 -0.032 0.000 2.317 487 S HA 0.266 4.736 4.470 0.000 0.000 0.208 487 S C -1.239 173.334 174.600 -0.045 0.000 0.849 487 S CA -0.887 57.282 58.200 -0.051 0.000 1.042 487 S CB -0.720 62.461 63.200 -0.032 0.000 1.316 487 S HN 0.171 nan 8.310 nan 0.000 0.386 488 V N 2.237 122.110 119.914 -0.068 0.000 2.439 488 V HA 0.679 4.799 4.120 0.000 0.000 0.282 488 V C 0.283 176.340 176.094 -0.061 0.000 1.039 488 V CA -0.426 61.841 62.300 -0.055 0.000 0.913 488 V CB 1.495 33.287 31.823 -0.052 0.000 0.983 488 V HN 0.897 nan 8.190 nan 0.000 0.460 489 T N 3.323 117.848 114.554 -0.047 0.000 3.741 489 T HA 0.234 4.584 4.350 0.000 0.000 0.242 489 T C -0.354 174.321 174.700 -0.040 0.000 1.042 489 T CA -0.033 62.042 62.100 -0.043 0.000 1.278 489 T CB 0.712 69.560 68.868 -0.034 0.000 0.994 489 T HN 0.428 nan 8.240 nan 0.000 0.594 490 V N 1.847 121.734 119.914 -0.046 0.000 2.973 490 V HA 0.595 4.715 4.120 0.000 0.000 0.314 490 V C -0.069 176.001 176.094 -0.041 0.000 1.066 490 V CA -0.664 61.607 62.300 -0.048 0.000 1.021 490 V CB 0.901 32.685 31.823 -0.065 0.000 1.076 490 V HN 0.632 nan 8.190 nan 0.000 0.462 491 R N 3.042 123.519 120.500 -0.039 0.000 3.332 491 R HA -0.146 4.194 4.340 0.000 0.000 0.263 491 R C 1.015 177.300 176.300 -0.025 0.000 1.053 491 R CA 0.732 56.814 56.100 -0.031 0.000 0.705 491 R CB -1.893 28.389 30.300 -0.030 0.000 1.166 491 R HN 0.873 nan 8.270 nan 0.000 0.427 492 Q N 0.738 120.524 119.800 -0.024 0.000 2.234 492 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 492 Q C 1.674 177.664 176.000 -0.016 0.000 0.980 492 Q CA 2.208 57.999 55.803 -0.019 0.000 0.869 492 Q CB -0.028 28.699 28.738 -0.018 0.000 0.912 492 Q HN 0.665 nan 8.270 nan 0.000 0.436 493 D N 0.320 120.711 120.400 -0.016 0.000 2.087 493 D HA -0.196 4.444 4.640 0.000 0.000 0.192 493 D C 2.053 178.346 176.300 -0.011 0.000 0.993 493 D CA 1.075 55.068 54.000 -0.013 0.000 0.828 493 D CB -0.839 39.953 40.800 -0.013 0.000 0.968 493 D HN 0.249 nan 8.370 nan 0.000 0.448 494 L N 0.424 121.639 121.223 -0.013 0.000 2.012 494 L HA -0.169 4.171 4.340 0.000 0.000 0.210 494 L C 2.902 179.766 176.870 -0.011 0.000 1.073 494 L CA 1.804 56.637 54.840 -0.012 0.000 0.748 494 L CB -0.753 41.298 42.059 -0.013 0.000 0.891 494 L HN 0.161 nan 8.230 nan 0.000 0.431 495 E N 0.465 120.657 120.200 -0.013 0.000 2.086 495 E HA -0.317 4.033 4.350 0.000 0.000 0.200 495 E C 2.342 178.938 176.600 -0.008 0.000 1.012 495 E CA 1.779 58.173 56.400 -0.011 0.000 0.812 495 E CB 0.009 29.701 29.700 -0.014 0.000 0.743 495 E HN 0.299 nan 8.360 nan 0.000 0.453 496 R N 0.079 120.574 120.500 -0.007 0.000 2.061 496 R HA -0.167 4.173 4.340 0.000 0.000 0.230 496 R C 2.510 178.810 176.300 -0.001 0.000 1.140 496 R CA 1.908 58.006 56.100 -0.004 0.000 0.940 496 R CB -0.154 30.143 30.300 -0.004 0.000 0.839 496 R HN 0.225 nan 8.270 nan 0.000 0.429 497 Q N 0.346 120.145 119.800 -0.003 0.000 2.112 497 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 497 Q C 2.160 178.160 176.000 -0.000 0.000 0.987 497 Q CA 1.852 57.654 55.803 -0.001 0.000 0.858 497 Q CB -0.272 28.465 28.738 -0.003 0.000 0.905 497 Q HN 0.287 nan 8.270 nan 0.000 0.420 498 L N 0.395 121.615 121.223 -0.004 0.000 1.961 498 L HA -0.065 4.275 4.340 0.000 0.000 0.210 498 L C 2.150 179.020 176.870 -0.000 0.000 1.072 498 L CA 2.545 57.381 54.840 -0.008 0.000 0.749 498 L CB -1.342 40.710 42.059 -0.013 0.000 0.889 498 L HN 0.180 nan 8.230 nan 0.000 0.432 499 G N -0.941 107.860 108.800 0.001 0.000 2.574 499 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 499 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 499 G C 1.469 176.380 174.900 0.018 0.000 1.173 499 G CA 1.130 46.235 45.100 0.009 0.000 0.772 499 G HN 0.610 nan 8.290 nan 0.000 0.585 500 E N -0.457 119.752 120.200 0.015 0.000 2.160 500 E HA -0.124 4.226 4.350 0.000 0.000 0.195 500 E C 2.377 178.996 176.600 0.032 0.000 0.991 500 E CA 0.839 57.251 56.400 0.021 0.000 0.810 500 E CB -0.143 29.566 29.700 0.014 0.000 0.742 500 E HN 0.390 nan 8.360 nan 0.000 0.466 501 L N 0.955 122.196 121.223 0.030 0.000 2.131 501 L HA -0.070 4.270 4.340 0.000 0.000 0.206 501 L C 2.231 179.148 176.870 0.077 0.000 1.087 501 L CA 1.442 56.308 54.840 0.044 0.000 0.767 501 L CB -0.337 41.732 42.059 0.017 0.000 0.917 501 L HN -0.117 nan 8.230 nan 0.000 0.441 502 R N 0.377 120.910 120.500 0.055 0.000 2.096 502 R HA -0.176 4.164 4.340 0.000 0.000 0.240 502 R C 1.967 178.352 176.300 0.142 0.000 1.139 502 R CA 1.786 57.936 56.100 0.085 0.000 0.952 502 R CB -0.692 29.637 30.300 0.048 0.000 0.854 502 R HN 0.453 nan 8.270 nan 0.000 0.436 503 E N 1.067 121.320 120.200 0.089 0.000 1.995 503 E HA -0.226 4.124 4.350 0.000 0.000 0.207 503 E C 1.892 178.542 176.600 0.084 0.000 1.016 503 E CA 1.821 58.265 56.400 0.073 0.000 0.865 503 E CB -0.660 29.066 29.700 0.043 0.000 0.797 503 E HN 0.521 nan 8.360 nan 0.000 0.491 504 E N -0.126 120.118 120.200 0.073 0.000 2.197 504 E HA -0.246 4.104 4.350 0.000 0.000 0.205 504 E C 1.914 178.563 176.600 0.082 0.000 1.029 504 E CA 1.345 57.782 56.400 0.062 0.000 0.828 504 E CB -0.357 29.380 29.700 0.062 0.000 0.737 504 E HN 0.169 nan 8.360 nan 0.000 0.464 505 F N 2.083 122.031 119.950 -0.003 0.000 2.022 505 F HA -0.171 4.356 4.527 0.000 0.000 0.293 505 F C 1.943 177.742 175.800 -0.002 0.000 1.142 505 F CA 1.722 59.720 58.000 -0.003 0.000 1.177 505 F CB -0.512 38.486 39.000 -0.003 0.000 0.982 505 F HN -0.139 nan 8.300 nan 0.000 0.473 506 N N 0.797 119.528 118.700 0.053 0.000 2.069 506 N HA -0.278 4.462 4.740 0.000 0.000 0.196 506 N C 1.891 177.309 175.510 -0.153 0.000 1.024 506 N CA 2.008 55.020 53.050 -0.063 0.000 0.869 506 N CB -0.952 37.577 38.487 0.070 0.000 1.035 506 N HN 0.495 nan 8.380 nan 0.000 0.434 507 A N 0.435 123.201 122.820 -0.091 0.000 1.851 507 A HA -0.130 4.190 4.320 0.000 0.000 0.216 507 A C 2.266 179.771 177.584 -0.131 0.000 1.195 507 A CA 1.486 53.474 52.037 -0.082 0.000 0.622 507 A CB -1.038 17.937 19.000 -0.041 0.000 0.831 507 A HN 0.292 nan 8.150 nan 0.000 0.444 508 L N -0.207 120.916 121.223 -0.168 0.000 2.017 508 L HA -0.134 4.206 4.340 0.000 0.000 0.208 508 L C 2.664 179.379 176.870 -0.258 0.000 1.073 508 L CA 2.558 57.290 54.840 -0.180 0.000 0.745 508 L CB -0.648 41.313 42.059 -0.162 0.000 0.894 508 L HN 0.388 nan 8.230 nan 0.000 0.432 509 S N -1.255 114.163 115.700 -0.469 0.000 2.374 509 S HA -0.308 4.162 4.470 0.000 0.000 0.227 509 S C 2.048 176.506 174.600 -0.236 0.000 1.037 509 S CA 1.949 59.862 58.200 -0.478 0.000 1.024 509 S CB -0.433 62.298 63.200 -0.781 0.000 0.861 509 S HN 0.717 nan 8.310 nan 0.000 0.456 510 Q N 0.341 120.029 119.800 -0.187 0.000 2.163 510 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 510 Q C 2.090 178.040 176.000 -0.082 0.000 0.954 510 Q CA 1.242 56.981 55.803 -0.106 0.000 0.851 510 Q CB -0.447 28.244 28.738 -0.080 0.000 0.928 510 Q HN 0.777 nan 8.270 nan 0.000 0.459 511 E N 0.141 120.288 120.200 -0.088 0.000 2.267 511 E HA -0.165 4.185 4.350 0.000 0.000 0.197 511 E C 1.737 178.302 176.600 -0.059 0.000 0.998 511 E CA 0.816 57.178 56.400 -0.064 0.000 0.830 511 E CB 0.046 29.709 29.700 -0.063 0.000 0.751 511 E HN 0.465 nan 8.360 nan 0.000 0.491 512 I N 0.043 120.567 120.570 -0.075 0.000 2.594 512 I HA -0.057 4.113 4.170 0.000 0.000 0.237 512 I C 2.571 178.658 176.117 -0.050 0.000 1.071 512 I CA 0.641 61.904 61.300 -0.062 0.000 1.427 512 I CB -0.538 37.416 38.000 -0.077 0.000 1.218 512 I HN 0.068 nan 8.210 nan 0.000 0.444 513 A N 1.275 124.060 122.820 -0.058 0.000 1.903 513 A HA -0.325 3.995 4.320 0.000 0.000 0.219 513 A C 2.441 180.006 177.584 -0.031 0.000 1.191 513 A CA 2.550 54.562 52.037 -0.041 0.000 0.638 513 A CB -1.019 17.954 19.000 -0.045 0.000 0.823 513 A HN 0.586 nan 8.150 nan 0.000 0.451 514 M N -0.932 118.647 119.600 -0.036 0.000 2.346 514 M HA -0.123 4.357 4.480 0.000 0.000 0.263 514 M C 1.877 178.164 176.300 -0.022 0.000 1.064 514 M CA 2.181 57.465 55.300 -0.027 0.000 1.083 514 M CB -0.092 32.491 32.600 -0.030 0.000 1.399 514 M HN 0.391 nan 8.290 nan 0.000 0.435 515 S N -0.467 115.219 115.700 -0.024 0.000 2.497 515 S HA 0.066 4.536 4.470 0.000 0.000 0.218 515 S C 1.505 176.095 174.600 -0.016 0.000 1.023 515 S CA 0.018 58.206 58.200 -0.019 0.000 0.913 515 S CB 0.049 63.236 63.200 -0.021 0.000 0.800 515 S HN 0.658 nan 8.310 nan 0.000 0.505 516 Q N 0.668 120.458 119.800 -0.017 0.000 2.500 516 Q HA 0.115 4.455 4.340 0.000 0.000 0.213 516 Q C 0.415 176.410 176.000 -0.009 0.000 0.974 516 Q CA 0.321 56.117 55.803 -0.012 0.000 0.918 516 Q CB -0.047 28.683 28.738 -0.012 0.000 0.980 516 Q HN 0.514 nan 8.270 nan 0.000 0.505 517 L N 0.000 121.217 121.223 -0.009 0.000 2.949 517 L HA 0.000 4.340 4.340 0.000 0.000 0.249 517 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 517 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 517 L HN 0.000 nan 8.230 nan 0.000 0.502