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 3hb0_1_B DATA FIRST_RESID 268 DATA SEQUENCE ERVFVWDLDE TIIIFHSLLT GTFASRYGKD TTTSVRIGLM MEEMIFNLAD DATA SEQUENCE THLFFNDLED CDQIHVDDVS SDDNGQDLST YNFSADGFHX XXXXXXXXXX DATA SEQUENCE XXXXXXXDWM RKLAFRYRRV KEMYNTYKNN VGGLIGTPKR ETWLQLRAEL DATA SEQUENCE EALTDLWLTH SLKALNLINS RPNCVNVLVT TTQLIPALAK VLLYGLGSVF DATA SEQUENCE PIENIYSATK TGKESCFERI MQRFGRKAVY VVIGDGVEEE QGAKKHNMPF DATA SEQUENCE WRISCHADLE ALRHALELEY L 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.482 176.600 -0.196 0.000 1.382 268 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 268 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 269 R N 1.565 121.912 120.500 -0.255 0.000 2.750 269 R HA 0.811 5.151 4.340 -0.001 0.000 0.281 269 R C -1.158 174.804 176.300 -0.563 0.000 0.972 269 R CA -1.154 54.661 56.100 -0.475 0.000 0.912 269 R CB 2.001 31.964 30.300 -0.561 0.000 1.187 269 R HN 0.081 nan 8.270 nan 0.000 0.464 270 V N 3.058 122.506 119.914 -0.778 0.000 2.357 270 V HA 0.375 4.495 4.120 -0.001 0.000 0.284 270 V C -0.911 174.835 176.094 -0.580 0.000 1.018 270 V CA -0.631 61.271 62.300 -0.664 0.000 0.841 270 V CB 0.940 32.210 31.823 -0.922 0.000 0.991 270 V HN 0.551 nan 8.190 nan 0.000 0.437 271 F N 3.965 123.797 119.950 -0.196 0.000 2.411 271 F HA 0.435 4.961 4.527 -0.001 0.000 0.355 271 F C 0.377 176.136 175.800 -0.069 0.000 1.117 271 F CA -0.602 57.283 58.000 -0.191 0.000 1.139 271 F CB 1.378 40.278 39.000 -0.166 0.000 1.120 271 F HN 0.195 nan 8.300 nan 0.000 0.493 272 V N 3.748 123.643 119.914 -0.033 0.000 2.288 272 V HA 0.150 4.269 4.120 -0.001 0.000 0.266 272 V C -0.577 175.576 176.094 0.099 0.000 1.048 272 V CA -1.061 61.267 62.300 0.046 0.000 0.842 272 V CB -0.639 31.064 31.823 -0.200 0.000 1.064 272 V HN 0.610 nan 8.190 nan 0.000 0.472 273 W N 2.190 123.621 121.300 0.219 0.000 2.303 273 W HA 0.491 5.150 4.660 -0.001 0.000 0.334 273 W C 0.426 177.071 176.519 0.210 0.000 1.197 273 W CA -0.191 57.293 57.345 0.231 0.000 1.262 273 W CB 0.569 30.210 29.460 0.302 0.000 1.153 273 W HN 0.526 nan 8.180 nan 0.000 0.596 274 D N 0.999 121.684 120.400 0.477 0.000 2.277 274 D HA 0.226 4.866 4.640 -0.001 0.000 0.250 274 D C 0.174 176.664 176.300 0.316 0.000 1.032 274 D CA -0.463 53.748 54.000 0.350 0.000 0.947 274 D CB 1.581 42.578 40.800 0.328 0.000 1.159 274 D HN 0.229 nan 8.370 nan 0.000 0.460 275 L N 1.519 122.851 121.223 0.182 0.000 2.208 275 L HA 0.298 4.637 4.340 -0.001 0.000 0.196 275 L C -0.119 176.785 176.870 0.056 0.000 1.130 275 L CA 0.831 55.722 54.840 0.086 0.000 0.791 275 L CB -0.424 41.620 42.059 -0.025 0.000 0.969 275 L HN 0.449 nan 8.230 nan 0.000 0.468 276 D N 1.759 122.170 120.400 0.019 0.000 2.434 276 D HA 0.010 4.650 4.640 -0.001 0.000 0.252 276 D C 0.096 176.429 176.300 0.055 0.000 1.185 276 D CA 0.476 54.464 54.000 -0.020 0.000 0.886 276 D CB 0.886 41.680 40.800 -0.010 0.000 1.148 276 D HN 0.269 nan 8.370 nan 0.000 0.483 277 E N 0.316 120.497 120.200 -0.032 0.000 2.971 277 E HA -0.197 4.153 4.350 -0.001 0.000 0.278 277 E C 0.391 177.138 176.600 0.244 0.000 1.009 277 E CA 1.287 57.679 56.400 -0.012 0.000 0.862 277 E CB -1.351 28.390 29.700 0.068 0.000 1.436 277 E HN 0.522 nan 8.360 nan 0.000 0.434 278 T N -1.990 112.756 114.554 0.321 0.000 3.330 278 T HA 0.362 4.712 4.350 -0.001 0.000 0.240 278 T C 1.655 176.737 174.700 0.637 0.000 0.988 278 T CA 0.473 62.876 62.100 0.505 0.000 1.253 278 T CB 0.108 69.233 68.868 0.429 0.000 1.163 278 T HN 0.080 nan 8.240 nan 0.000 0.382 279 I N 1.541 122.377 120.570 0.443 0.000 2.731 279 I HA 0.302 4.471 4.170 -0.001 0.000 0.260 279 I C 0.696 176.996 176.117 0.305 0.000 1.138 279 I CA 0.514 62.026 61.300 0.354 0.000 1.461 279 I CB 0.306 38.395 38.000 0.149 0.000 1.128 279 I HN 0.311 nan 8.210 nan 0.000 0.438 280 I N -2.107 118.481 120.570 0.030 0.000 2.957 280 I HA 0.476 4.645 4.170 -0.001 0.000 0.310 280 I C -1.000 174.818 176.117 -0.498 0.000 1.063 280 I CA -0.819 60.328 61.300 -0.254 0.000 1.033 280 I CB 2.718 40.389 38.000 -0.549 0.000 1.230 280 I HN -0.287 nan 8.210 nan 0.000 0.447 281 I N 4.323 124.577 120.570 -0.527 0.000 2.382 281 I HA 0.350 4.520 4.170 -0.001 0.000 0.285 281 I C -0.702 175.295 176.117 -0.200 0.000 1.007 281 I CA -0.035 60.920 61.300 -0.576 0.000 1.142 281 I CB 1.286 38.761 38.000 -0.875 0.000 1.289 281 I HN 0.882 nan 8.210 nan 0.000 0.453 282 F N 5.924 125.692 119.950 -0.304 0.000 1.890 282 F HA 0.180 4.707 4.527 -0.001 0.000 0.261 282 F C 1.803 177.578 175.800 -0.041 0.000 1.066 282 F CA 0.737 58.638 58.000 -0.165 0.000 1.235 282 F CB 0.094 38.941 39.000 -0.256 0.000 1.548 282 F HN 0.500 nan 8.300 nan 0.000 0.593 283 H N 0.200 118.930 119.070 -0.568 0.000 2.387 283 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 283 H C 2.169 177.323 175.328 -0.291 0.000 1.090 283 H CA 1.494 57.214 56.048 -0.547 0.000 1.332 283 H CB 0.068 29.687 29.762 -0.240 0.000 1.386 283 H HN 0.360 nan 8.280 nan 0.000 0.516 284 S N 0.599 116.277 115.700 -0.037 0.000 2.507 284 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 284 S C 1.932 176.564 174.600 0.053 0.000 0.988 284 S CA 0.542 58.768 58.200 0.043 0.000 0.944 284 S CB -0.332 62.946 63.200 0.129 0.000 0.762 284 S HN 0.324 nan 8.310 nan 0.000 0.526 285 L N 0.183 121.367 121.223 -0.065 0.000 2.131 285 L HA 0.113 4.453 4.340 -0.001 0.000 0.206 285 L C 2.431 179.289 176.870 -0.021 0.000 1.087 285 L CA 0.833 55.654 54.840 -0.032 0.000 0.767 285 L CB -0.413 41.594 42.059 -0.087 0.000 0.917 285 L HN 0.328 nan 8.230 nan 0.000 0.441 286 L N -0.634 120.531 121.223 -0.096 0.000 2.095 286 L HA -0.110 4.229 4.340 -0.001 0.000 0.204 286 L C 2.663 179.511 176.870 -0.037 0.000 1.080 286 L CA 1.621 56.415 54.840 -0.077 0.000 0.759 286 L CB -0.750 41.219 42.059 -0.150 0.000 0.914 286 L HN 0.377 nan 8.230 nan 0.000 0.439 287 T N -3.287 111.249 114.554 -0.031 0.000 3.118 287 T HA 0.098 4.448 4.350 -0.001 0.000 0.260 287 T C 1.557 176.272 174.700 0.025 0.000 1.139 287 T CA 0.636 62.731 62.100 -0.008 0.000 1.085 287 T CB 0.171 69.036 68.868 -0.006 0.000 0.934 287 T HN 0.513 nan 8.240 nan 0.000 0.518 288 G N 1.133 109.964 108.800 0.052 0.000 2.212 288 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.266 288 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.266 288 G C 1.189 176.143 174.900 0.089 0.000 0.978 288 G CA 1.211 46.355 45.100 0.073 0.000 0.632 288 G HN 1.007 nan 8.290 nan 0.000 0.537 289 T N -2.250 112.361 114.554 0.095 0.000 2.915 289 T HA 0.074 4.424 4.350 -0.001 0.000 0.269 289 T C 1.955 176.735 174.700 0.134 0.000 1.071 289 T CA 1.628 63.782 62.100 0.090 0.000 1.132 289 T CB -0.214 68.706 68.868 0.086 0.000 0.878 289 T HN 0.706 nan 8.240 nan 0.000 0.479 290 F N 2.764 122.772 119.950 0.097 0.000 2.075 290 F HA 0.186 4.713 4.527 -0.000 0.000 0.297 290 F C 2.676 178.613 175.800 0.228 0.000 1.113 290 F CA 0.995 59.115 58.000 0.201 0.000 1.218 290 F CB -0.960 38.112 39.000 0.119 0.000 0.984 290 F HN 0.252 nan 8.300 nan 0.000 0.472 291 A N 0.018 122.922 122.820 0.141 0.000 1.908 291 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 291 A C 2.371 179.932 177.584 -0.037 0.000 1.181 291 A CA 2.576 54.643 52.037 0.049 0.000 0.627 291 A CB -1.480 17.599 19.000 0.131 0.000 0.818 291 A HN 0.561 nan 8.150 nan 0.000 0.445 292 S N -0.264 115.422 115.700 -0.023 0.000 2.371 292 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 292 S C 2.023 176.556 174.600 -0.111 0.000 1.029 292 S CA 1.096 59.269 58.200 -0.046 0.000 0.978 292 S CB -0.459 62.727 63.200 -0.023 0.000 0.833 292 S HN 0.602 nan 8.310 nan 0.000 0.466 293 R N 0.028 120.420 120.500 -0.179 0.000 2.096 293 R HA 0.023 4.363 4.340 -0.001 0.000 0.235 293 R C 1.019 177.010 176.300 -0.515 0.000 1.127 293 R CA 1.569 57.457 56.100 -0.354 0.000 0.968 293 R CB -0.333 29.694 30.300 -0.456 0.000 0.861 293 R HN 0.564 nan 8.270 nan 0.000 0.440 294 Y N -0.519 119.614 120.300 -0.278 0.000 2.607 294 Y HA 0.284 4.833 4.550 -0.001 0.000 0.266 294 Y C 1.020 176.818 175.900 -0.169 0.000 1.178 294 Y CA -0.013 57.939 58.100 -0.247 0.000 1.226 294 Y CB 0.865 39.067 38.460 -0.431 0.000 1.144 294 Y HN 0.178 nan 8.280 nan 0.000 0.528 295 G N 1.210 109.982 108.800 -0.047 0.000 2.338 295 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.296 295 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.296 295 G C -0.026 174.884 174.900 0.017 0.000 1.040 295 G CA 0.115 45.209 45.100 -0.011 0.000 1.004 295 G HN 0.184 nan 8.290 nan 0.000 0.509 296 K N -0.079 120.329 120.400 0.013 0.000 2.211 296 K HA 0.492 4.812 4.320 -0.001 0.000 0.237 296 K C 0.100 176.747 176.600 0.078 0.000 1.002 296 K CA -1.078 55.252 56.287 0.071 0.000 0.885 296 K CB 0.720 33.307 32.500 0.146 0.000 1.136 296 K HN 0.147 nan 8.250 nan 0.000 0.448 297 D N 0.858 121.313 120.400 0.091 0.000 2.358 297 D HA -0.047 4.592 4.640 -0.001 0.000 0.258 297 D C 0.525 176.878 176.300 0.089 0.000 1.223 297 D CA 0.297 54.342 54.000 0.075 0.000 0.886 297 D CB 0.982 41.821 40.800 0.065 0.000 1.120 297 D HN 0.643 nan 8.370 nan 0.000 0.482 298 T N 1.026 115.623 114.554 0.072 0.000 2.684 298 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 298 T C 1.777 176.518 174.700 0.068 0.000 1.036 298 T CA 1.635 63.779 62.100 0.074 0.000 1.148 298 T CB -0.459 68.440 68.868 0.052 0.000 0.863 298 T HN 0.364 nan 8.240 nan 0.000 0.436 299 T N 1.745 116.331 114.554 0.053 0.000 2.821 299 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 299 T C 2.249 176.979 174.700 0.050 0.000 1.046 299 T CA 1.789 63.916 62.100 0.045 0.000 1.139 299 T CB -0.862 68.028 68.868 0.035 0.000 0.871 299 T HN 0.563 nan 8.240 nan 0.000 0.454 300 T N 1.775 116.363 114.554 0.057 0.000 2.777 300 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 300 T C 2.429 177.169 174.700 0.066 0.000 1.040 300 T CA 1.260 63.394 62.100 0.057 0.000 1.141 300 T CB -0.352 68.553 68.868 0.062 0.000 0.868 300 T HN 0.298 nan 8.240 nan 0.000 0.444 301 S N 1.098 116.856 115.700 0.095 0.000 2.348 301 S HA -0.089 4.380 4.470 -0.001 0.000 0.221 301 S C 2.367 177.007 174.600 0.067 0.000 1.033 301 S CA 1.013 59.277 58.200 0.107 0.000 1.010 301 S CB -0.545 62.772 63.200 0.194 0.000 0.891 301 S HN 0.298 nan 8.310 nan 0.000 0.442 302 V N 1.913 121.865 119.914 0.063 0.000 2.427 302 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 302 V C 2.493 178.615 176.094 0.047 0.000 1.051 302 V CA 1.652 63.980 62.300 0.046 0.000 1.048 302 V CB -0.673 31.174 31.823 0.040 0.000 0.666 302 V HN 0.361 nan 8.190 nan 0.000 0.456 303 R N 0.055 120.583 120.500 0.046 0.000 2.080 303 R HA -0.147 4.193 4.340 -0.001 0.000 0.236 303 R C 2.324 178.654 176.300 0.050 0.000 1.137 303 R CA 2.029 58.155 56.100 0.044 0.000 0.943 303 R CB -0.347 29.974 30.300 0.036 0.000 0.846 303 R HN 0.447 nan 8.270 nan 0.000 0.431 304 I N -0.034 120.562 120.570 0.044 0.000 2.286 304 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 304 I C 2.450 178.618 176.117 0.085 0.000 1.115 304 I CA 1.450 62.775 61.300 0.041 0.000 1.392 304 I CB -0.565 37.443 38.000 0.013 0.000 1.065 304 I HN 0.424 nan 8.210 nan 0.000 0.418 305 G N 0.897 109.751 108.800 0.090 0.000 2.418 305 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 305 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 305 G C 1.709 176.738 174.900 0.215 0.000 1.158 305 G CA 0.412 45.601 45.100 0.148 0.000 0.771 305 G HN 0.253 nan 8.290 nan 0.000 0.545 306 L N -0.324 120.980 121.223 0.135 0.000 2.056 306 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 306 L C 3.084 180.045 176.870 0.152 0.000 1.078 306 L CA 0.922 55.846 54.840 0.139 0.000 0.749 306 L CB -0.289 41.820 42.059 0.083 0.000 0.901 306 L HN 0.229 nan 8.230 nan 0.000 0.433 307 M N -1.379 118.292 119.600 0.118 0.000 2.117 307 M HA -0.256 4.224 4.480 -0.001 0.000 0.262 307 M C 2.330 178.700 176.300 0.117 0.000 1.065 307 M CA 1.754 57.112 55.300 0.097 0.000 1.114 307 M CB -0.222 32.416 32.600 0.063 0.000 1.361 307 M HN 0.257 nan 8.290 nan 0.000 0.408 308 M N 0.498 120.188 119.600 0.151 0.000 2.132 308 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 308 M C 1.911 178.294 176.300 0.138 0.000 1.065 308 M CA 1.825 57.202 55.300 0.128 0.000 1.122 308 M CB -0.418 32.283 32.600 0.168 0.000 1.365 308 M HN 0.239 nan 8.290 nan 0.000 0.411 309 E N -0.268 120.153 120.200 0.368 0.000 2.097 309 E HA -0.289 4.060 4.350 -0.001 0.000 0.196 309 E C 1.993 178.800 176.600 0.345 0.000 1.000 309 E CA 1.712 58.398 56.400 0.477 0.000 0.804 309 E CB -0.329 29.719 29.700 0.580 0.000 0.740 309 E HN 0.706 nan 8.360 nan 0.000 0.454 310 E N -0.130 120.208 120.200 0.229 0.000 2.110 310 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 310 E C 2.084 178.749 176.600 0.109 0.000 0.988 310 E CA 1.159 57.661 56.400 0.170 0.000 0.804 310 E CB -0.025 29.742 29.700 0.112 0.000 0.745 310 E HN 0.416 nan 8.360 nan 0.000 0.458 311 M N 0.048 119.682 119.600 0.057 0.000 2.319 311 M HA -0.074 4.406 4.480 -0.001 0.000 0.265 311 M C 2.206 178.445 176.300 -0.101 0.000 1.068 311 M CA 0.786 56.075 55.300 -0.018 0.000 1.118 311 M CB -0.085 32.510 32.600 -0.007 0.000 1.395 311 M HN 0.142 nan 8.290 nan 0.000 0.435 312 I N -0.424 120.062 120.570 -0.140 0.000 2.133 312 I HA -0.253 3.916 4.170 -0.001 0.000 0.238 312 I C 1.897 177.759 176.117 -0.425 0.000 1.074 312 I CA 1.584 62.672 61.300 -0.353 0.000 1.342 312 I CB -0.403 37.260 38.000 -0.562 0.000 1.053 312 I HN 0.112 nan 8.210 nan 0.000 0.404 313 F N 0.567 120.431 119.950 -0.143 0.000 2.502 313 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 313 F C 2.306 178.056 175.800 -0.082 0.000 1.111 313 F CA 0.771 58.680 58.000 -0.152 0.000 1.445 313 F CB -0.597 38.363 39.000 -0.066 0.000 1.081 313 F HN 0.162 nan 8.300 nan 0.000 0.558 314 N N 0.738 119.474 118.700 0.060 0.000 2.207 314 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 314 N C 2.046 177.543 175.510 -0.022 0.000 1.020 314 N CA 0.795 53.861 53.050 0.028 0.000 0.858 314 N CB -0.119 38.376 38.487 0.013 0.000 0.991 314 N HN 0.366 nan 8.380 nan 0.000 0.427 315 L N 0.778 121.950 121.223 -0.084 0.000 2.072 315 L HA -0.032 4.307 4.340 -0.001 0.000 0.205 315 L C 2.298 179.113 176.870 -0.092 0.000 1.079 315 L CA 1.282 56.066 54.840 -0.092 0.000 0.752 315 L CB -0.323 41.602 42.059 -0.225 0.000 0.906 315 L HN 0.070 nan 8.230 nan 0.000 0.436 316 A N -0.455 122.260 122.820 -0.176 0.000 1.898 316 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 316 A C 1.886 179.461 177.584 -0.015 0.000 1.181 316 A CA 1.894 53.824 52.037 -0.178 0.000 0.620 316 A CB -0.588 18.136 19.000 -0.461 0.000 0.819 316 A HN 0.482 nan 8.150 nan 0.000 0.442 317 D N -0.695 119.733 120.400 0.047 0.000 2.103 317 D HA -0.063 4.576 4.640 -0.001 0.000 0.199 317 D C 1.981 178.228 176.300 -0.088 0.000 0.978 317 D CA 1.877 55.928 54.000 0.084 0.000 0.829 317 D CB -0.623 40.251 40.800 0.123 0.000 0.981 317 D HN 0.365 nan 8.370 nan 0.000 0.464 318 T N -0.601 113.862 114.554 -0.151 0.000 2.951 318 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 318 T C 1.094 175.386 174.700 -0.679 0.000 1.073 318 T CA 1.164 63.042 62.100 -0.369 0.000 1.134 318 T CB 0.019 68.660 68.868 -0.378 0.000 0.884 318 T HN 0.288 nan 8.240 nan 0.000 0.479 319 H N -1.011 117.856 119.070 -0.339 0.000 3.266 319 H HA 0.416 4.971 4.556 -0.001 0.000 0.246 319 H C 1.021 175.979 175.328 -0.618 0.000 0.998 319 H CA 0.047 55.816 56.048 -0.464 0.000 1.152 319 H CB 0.413 29.965 29.762 -0.350 0.000 1.466 319 H HN 0.120 nan 8.280 nan 0.000 0.481 320 L N 0.719 121.760 121.223 -0.303 0.000 2.848 320 L HA 0.223 4.562 4.340 -0.001 0.000 0.240 320 L C -0.493 176.349 176.870 -0.046 0.000 1.232 320 L CA -0.319 54.404 54.840 -0.194 0.000 1.031 320 L CB -0.457 41.558 42.059 -0.073 0.000 1.338 320 L HN 0.164 nan 8.230 nan 0.000 0.509 321 F N -1.825 118.068 119.950 -0.094 0.000 2.970 321 F HA -0.314 4.213 4.527 -0.001 0.000 0.251 321 F C 1.432 177.218 175.800 -0.023 0.000 0.993 321 F CA 0.171 58.113 58.000 -0.097 0.000 0.869 321 F CB -2.338 36.555 39.000 -0.178 0.000 0.762 321 F HN 0.137 nan 8.300 nan 0.000 0.817 322 F N 1.404 121.348 119.950 -0.010 0.000 2.146 322 F HA -0.133 4.393 4.527 -0.000 0.000 0.298 322 F C 2.161 177.969 175.800 0.014 0.000 1.096 322 F CA 2.130 60.136 58.000 0.010 0.000 1.275 322 F CB -0.371 38.650 39.000 0.034 0.000 1.008 322 F HN 0.145 nan 8.300 nan 0.000 0.480 323 N N 0.558 119.227 118.700 -0.051 0.000 2.258 323 N HA -0.183 4.557 4.740 -0.001 0.000 0.187 323 N C 1.217 176.599 175.510 -0.212 0.000 1.012 323 N CA 1.655 54.612 53.050 -0.156 0.000 0.870 323 N CB -0.292 38.168 38.487 -0.044 0.000 0.977 323 N HN 0.379 nan 8.380 nan 0.000 0.434 324 D N 0.003 120.292 120.400 -0.185 0.000 2.216 324 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 324 D C 1.867 177.934 176.300 -0.388 0.000 0.960 324 D CA 0.396 54.178 54.000 -0.363 0.000 0.861 324 D CB 0.047 40.627 40.800 -0.367 0.000 0.985 324 D HN 0.246 nan 8.370 nan 0.000 0.493 325 L N 0.551 121.648 121.223 -0.210 0.000 2.567 325 L HA 0.153 4.493 4.340 -0.001 0.000 0.225 325 L C 2.060 178.877 176.870 -0.088 0.000 1.119 325 L CA 0.105 54.896 54.840 -0.082 0.000 0.871 325 L CB -0.115 41.940 42.059 -0.007 0.000 1.036 325 L HN -0.079 nan 8.230 nan 0.000 0.459 326 E N 1.192 121.177 120.200 -0.358 0.000 2.233 326 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 326 E C 0.767 177.282 176.600 -0.142 0.000 1.004 326 E CA 1.667 57.770 56.400 -0.495 0.000 0.819 326 E CB 0.121 29.319 29.700 -0.837 0.000 0.738 326 E HN 0.398 nan 8.360 nan 0.000 0.478 327 D N -1.052 119.301 120.400 -0.078 0.000 2.501 327 D HA 0.124 4.763 4.640 -0.001 0.000 0.226 327 D C -0.741 175.609 176.300 0.085 0.000 1.198 327 D CA -0.022 53.984 54.000 0.010 0.000 0.830 327 D CB 0.464 41.264 40.800 0.000 0.000 1.014 327 D HN 0.124 nan 8.370 nan 0.000 0.496 328 C N 1.881 121.254 119.300 0.122 0.000 3.094 328 C HA 0.199 4.659 4.460 -0.001 0.000 0.262 328 C C 0.060 175.165 174.990 0.192 0.000 1.459 328 C CA -1.277 57.857 59.018 0.194 0.000 1.570 328 C CB -0.975 26.928 27.740 0.272 0.000 2.056 328 C HN 0.041 nan 8.230 nan 0.000 0.499 329 D N 2.750 123.240 120.400 0.151 0.000 2.389 329 D HA 0.020 4.660 4.640 -0.001 0.000 0.278 329 D C 0.590 176.966 176.300 0.127 0.000 1.398 329 D CA 0.962 55.052 54.000 0.150 0.000 1.090 329 D CB 0.329 41.202 40.800 0.123 0.000 1.108 329 D HN 0.454 nan 8.370 nan 0.000 0.532 330 Q N 1.624 121.507 119.800 0.137 0.000 2.261 330 Q HA 0.248 4.588 4.340 -0.001 0.000 0.252 330 Q C 1.461 177.503 176.000 0.070 0.000 0.915 330 Q CA -0.341 55.490 55.803 0.046 0.000 0.915 330 Q CB 1.800 30.465 28.738 -0.122 0.000 1.204 330 Q HN 0.442 nan 8.270 nan 0.000 0.421 331 I N 0.547 121.159 120.570 0.071 0.000 2.233 331 I HA -0.148 4.022 4.170 -0.001 0.000 0.243 331 I C 1.262 177.442 176.117 0.104 0.000 1.093 331 I CA 0.980 62.353 61.300 0.122 0.000 1.380 331 I CB 0.030 38.130 38.000 0.167 0.000 1.067 331 I HN 0.519 nan 8.210 nan 0.000 0.413 332 H N -0.436 118.602 119.070 -0.054 0.000 2.812 332 H HA 0.306 4.862 4.556 -0.001 0.000 0.355 332 H C 0.443 175.679 175.328 -0.153 0.000 1.207 332 H CA -0.437 55.513 56.048 -0.163 0.000 1.217 332 H CB 2.324 31.971 29.762 -0.193 0.000 1.874 332 H HN -0.222 nan 8.280 nan 0.000 0.581 333 V N 0.407 120.358 119.914 0.061 0.000 3.235 333 V HA -0.016 4.103 4.120 -0.001 0.000 0.259 333 V C 0.519 176.682 176.094 0.115 0.000 1.133 333 V CA 1.194 63.546 62.300 0.087 0.000 1.128 333 V CB -0.133 31.692 31.823 0.004 0.000 0.757 333 V HN 0.574 nan 8.190 nan 0.000 0.469 334 D N -0.366 120.164 120.400 0.217 0.000 2.440 334 D HA 0.078 4.718 4.640 -0.001 0.000 0.216 334 D C 0.798 177.043 176.300 -0.091 0.000 1.150 334 D CA 0.067 54.065 54.000 -0.003 0.000 0.832 334 D CB 0.406 41.166 40.800 -0.067 0.000 0.992 334 D HN 0.284 nan 8.370 nan 0.000 0.502 335 D N 0.132 120.474 120.400 -0.097 0.000 2.392 335 D HA -0.036 4.604 4.640 -0.001 0.000 0.228 335 D C 1.096 177.330 176.300 -0.111 0.000 1.003 335 D CA 0.452 54.391 54.000 -0.101 0.000 0.917 335 D CB 0.732 41.489 40.800 -0.072 0.000 0.890 335 D HN 0.091 nan 8.370 nan 0.000 0.532 336 V N -0.109 119.723 119.914 -0.137 0.000 3.017 336 V HA 0.074 4.194 4.120 -0.001 0.000 0.354 336 V C 1.734 177.786 176.094 -0.070 0.000 1.389 336 V CA -0.042 62.189 62.300 -0.114 0.000 1.163 336 V CB 0.720 32.438 31.823 -0.174 0.000 1.178 336 V HN 0.001 nan 8.190 nan 0.000 0.547 337 S N 1.001 116.670 115.700 -0.052 0.000 2.382 337 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 337 S C 2.223 176.811 174.600 -0.019 0.000 1.027 337 S CA 2.277 60.464 58.200 -0.023 0.000 0.991 337 S CB 0.035 63.221 63.200 -0.024 0.000 0.823 337 S HN 0.639 nan 8.310 nan 0.000 0.469 338 S N 1.610 117.292 115.700 -0.029 0.000 2.359 338 S HA -0.155 4.315 4.470 -0.001 0.000 0.223 338 S C 0.803 175.386 174.600 -0.029 0.000 1.039 338 S CA 1.730 59.916 58.200 -0.023 0.000 1.042 338 S CB -0.743 62.443 63.200 -0.023 0.000 0.915 338 S HN 0.710 nan 8.310 nan 0.000 0.439 339 D N 1.537 121.910 120.400 -0.044 0.000 2.652 339 D HA 0.192 4.832 4.640 -0.001 0.000 0.247 339 D C 0.098 176.331 176.300 -0.111 0.000 1.232 339 D CA 0.200 54.156 54.000 -0.073 0.000 0.863 339 D CB -0.070 40.682 40.800 -0.081 0.000 1.023 339 D HN 0.300 nan 8.370 nan 0.000 0.474 340 D N 0.465 120.833 120.400 -0.054 0.000 2.712 340 D HA 0.340 4.980 4.640 -0.001 0.000 0.252 340 D C -1.025 175.297 176.300 0.037 0.000 1.123 340 D CA -0.736 53.258 54.000 -0.009 0.000 1.109 340 D CB 1.154 42.012 40.800 0.097 0.000 1.313 340 D HN 0.100 nan 8.370 nan 0.000 0.629 341 N N -0.883 117.910 118.700 0.155 0.000 3.506 341 N HA 0.240 4.980 4.740 -0.001 0.000 0.174 341 N C -0.299 175.315 175.510 0.173 0.000 1.488 341 N CA -0.585 52.543 53.050 0.129 0.000 0.834 341 N CB 0.356 38.897 38.487 0.090 0.000 1.677 341 N HN 0.439 nan 8.380 nan 0.000 0.654 342 G N 1.259 110.125 108.800 0.109 0.000 2.930 342 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.322 342 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.322 342 G C -0.493 174.418 174.900 0.019 0.000 0.250 342 G CA 0.517 45.647 45.100 0.050 0.000 1.215 342 G HN 0.627 nan 8.290 nan 0.000 0.231 343 Q N 1.449 121.206 119.800 -0.071 0.000 2.356 343 Q HA 0.170 4.510 4.340 -0.001 0.000 0.270 343 Q C -0.702 175.202 176.000 -0.159 0.000 1.058 343 Q CA -0.888 54.852 55.803 -0.105 0.000 0.802 343 Q CB 2.124 30.776 28.738 -0.142 0.000 1.303 343 Q HN 0.501 nan 8.270 nan 0.000 0.444 344 D N 3.570 123.921 120.400 -0.082 0.000 2.767 344 D HA 0.026 4.665 4.640 -0.001 0.000 0.231 344 D C 0.831 177.094 176.300 -0.061 0.000 1.105 344 D CA 0.117 54.080 54.000 -0.062 0.000 1.024 344 D CB 0.259 41.044 40.800 -0.025 0.000 1.123 344 D HN 0.349 nan 8.370 nan 0.000 0.470 345 L N -0.813 120.327 121.223 -0.139 0.000 2.834 345 L HA -0.074 4.266 4.340 -0.001 0.000 0.252 345 L C 1.806 178.705 176.870 0.047 0.000 1.152 345 L CA 0.351 55.136 54.840 -0.093 0.000 0.898 345 L CB -1.640 40.172 42.059 -0.410 0.000 1.078 345 L HN -0.043 nan 8.230 nan 0.000 0.439 346 S N -1.278 114.444 115.700 0.036 0.000 2.493 346 S HA -0.158 4.311 4.470 -0.001 0.000 0.243 346 S C 1.521 176.181 174.600 0.100 0.000 0.991 346 S CA 1.189 59.433 58.200 0.075 0.000 0.957 346 S CB -1.052 62.172 63.200 0.041 0.000 0.756 346 S HN 0.747 nan 8.310 nan 0.000 0.521 347 T N -3.799 110.809 114.554 0.089 0.000 3.043 347 T HA 0.279 4.629 4.350 -0.001 0.000 0.272 347 T C 0.245 174.996 174.700 0.085 0.000 0.990 347 T CA -0.696 61.452 62.100 0.079 0.000 0.897 347 T CB -0.629 68.261 68.868 0.036 0.000 1.111 347 T HN 0.371 nan 8.240 nan 0.000 0.529 348 Y N 2.983 123.245 120.300 -0.063 0.000 2.757 348 Y HA 0.221 4.770 4.550 -0.001 0.000 0.344 348 Y C 0.437 176.261 175.900 -0.126 0.000 1.263 348 Y CA 0.105 58.094 58.100 -0.186 0.000 1.493 348 Y CB 0.430 38.630 38.460 -0.434 0.000 1.342 348 Y HN 0.139 nan 8.280 nan 0.000 0.627 349 N N 5.382 123.785 118.700 -0.495 0.000 2.706 349 N HA 0.081 4.821 4.740 -0.001 0.000 0.240 349 N C -0.389 175.057 175.510 -0.106 0.000 1.039 349 N CA -0.206 52.750 53.050 -0.156 0.000 0.888 349 N CB -0.032 38.354 38.487 -0.169 0.000 1.128 349 N HN 0.672 nan 8.380 nan 0.000 0.512 350 F N 0.841 121.003 119.950 0.353 0.000 2.293 350 F HA -0.107 4.420 4.527 -0.001 0.000 0.300 350 F C 2.532 178.482 175.800 0.250 0.000 1.086 350 F CA 0.695 58.941 58.000 0.410 0.000 1.375 350 F CB -0.179 39.069 39.000 0.414 0.000 1.045 350 F HN 0.455 nan 8.300 nan 0.000 0.516 351 S N -0.387 115.530 115.700 0.362 0.000 2.515 351 S HA 0.060 4.530 4.470 -0.001 0.000 0.231 351 S C 1.906 176.592 174.600 0.144 0.000 0.987 351 S CA 0.508 58.844 58.200 0.227 0.000 0.936 351 S CB -0.532 62.769 63.200 0.167 0.000 0.766 351 S HN 0.267 nan 8.310 nan 0.000 0.528 352 A N 3.199 126.076 122.820 0.096 0.000 1.896 352 A HA 0.127 4.447 4.320 -0.001 0.000 0.213 352 A C 0.993 178.609 177.584 0.053 0.000 1.306 352 A CA 0.507 52.564 52.037 0.033 0.000 0.626 352 A CB -0.884 18.084 19.000 -0.053 0.000 0.994 352 A HN 0.695 nan 8.150 nan 0.000 0.475 353 D N 0.774 121.196 120.400 0.037 0.000 2.478 353 D HA 0.256 4.896 4.640 -0.001 0.000 0.234 353 D C 0.607 177.002 176.300 0.157 0.000 1.154 353 D CA 0.512 54.557 54.000 0.075 0.000 0.874 353 D CB 0.591 41.440 40.800 0.080 0.000 1.198 353 D HN 0.259 nan 8.370 nan 0.000 0.455 354 G N -0.002 108.892 108.800 0.156 0.000 2.611 354 G HA2 0.424 4.384 3.960 -0.001 0.000 0.273 354 G HA3 0.424 4.384 3.960 -0.001 0.000 0.273 354 G C -0.859 174.265 174.900 0.374 0.000 1.305 354 G CA -0.364 44.873 45.100 0.229 0.000 1.010 354 G HN 0.515 nan 8.290 nan 0.000 0.509 355 F N 0.302 120.398 119.950 0.244 0.000 2.690 355 F HA 0.243 4.769 4.527 -0.001 0.000 0.314 355 F C -0.937 175.087 175.800 0.373 0.000 1.057 355 F CA -1.100 57.086 58.000 0.310 0.000 0.998 355 F CB 0.401 39.489 39.000 0.146 0.000 1.249 355 F HN 0.897 nan 8.300 nan 0.000 0.486 376 W N 1.139 122.351 121.300 -0.147 0.000 2.407 376 W HA 0.126 4.786 4.660 -0.001 0.000 0.305 376 W C 2.421 178.758 176.519 -0.304 0.000 1.196 376 W CA 2.012 59.220 57.345 -0.228 0.000 1.311 376 W CB -0.143 29.235 29.460 -0.137 0.000 1.135 376 W HN 0.039 nan 8.180 nan 0.000 0.514 377 M N 0.643 120.231 119.600 -0.019 0.000 2.195 377 M HA -0.202 4.278 4.480 -0.001 0.000 0.260 377 M C 1.821 177.887 176.300 -0.389 0.000 1.066 377 M CA 1.723 56.903 55.300 -0.200 0.000 1.089 377 M CB -1.511 31.082 32.600 -0.013 0.000 1.377 377 M HN 0.010 nan 8.290 nan 0.000 0.411 378 R N 0.212 120.469 120.500 -0.406 0.000 2.115 378 R HA -0.043 4.296 4.340 -0.001 0.000 0.230 378 R C 2.117 177.867 176.300 -0.917 0.000 1.111 378 R CA 1.051 56.772 56.100 -0.632 0.000 0.976 378 R CB -0.211 29.753 30.300 -0.559 0.000 0.870 378 R HN 0.398 nan 8.270 nan 0.000 0.445 379 K N 0.081 120.045 120.400 -0.726 0.000 2.296 379 K HA 0.039 4.359 4.320 -0.001 0.000 0.200 379 K C 1.644 177.875 176.600 -0.615 0.000 1.048 379 K CA 0.440 56.344 56.287 -0.639 0.000 0.966 379 K CB 0.013 32.158 32.500 -0.591 0.000 0.754 379 K HN 0.113 nan 8.250 nan 0.000 0.466 380 L N 0.806 121.551 121.223 -0.798 0.000 2.127 380 L HA 0.059 4.398 4.340 -0.001 0.000 0.203 380 L C 2.062 178.865 176.870 -0.111 0.000 1.080 380 L CA 1.577 56.102 54.840 -0.526 0.000 0.768 380 L CB -0.862 40.667 42.059 -0.883 0.000 0.924 380 L HN 0.048 nan 8.230 nan 0.000 0.444 381 A N -0.650 122.061 122.820 -0.181 0.000 2.015 381 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 381 A C 2.127 179.825 177.584 0.190 0.000 1.163 381 A CA 0.972 53.011 52.037 0.004 0.000 0.646 381 A CB -0.765 18.190 19.000 -0.075 0.000 0.806 381 A HN 0.514 nan 8.150 nan 0.000 0.448 382 F N -0.329 119.553 119.950 -0.113 0.000 2.146 382 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 382 F C 2.698 178.475 175.800 -0.038 0.000 1.096 382 F CA 0.867 58.791 58.000 -0.127 0.000 1.275 382 F CB -0.108 38.670 39.000 -0.370 0.000 1.008 382 F HN 0.179 nan 8.300 nan 0.000 0.480 383 R N -0.684 119.857 120.500 0.068 0.000 2.120 383 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 383 R C 1.840 177.981 176.300 -0.265 0.000 1.123 383 R CA 1.474 57.297 56.100 -0.461 0.000 0.975 383 R CB -0.496 29.388 30.300 -0.693 0.000 0.866 383 R HN 0.337 nan 8.270 nan 0.000 0.446 384 Y N -0.040 120.242 120.300 -0.029 0.000 2.243 384 Y HA -0.042 4.507 4.550 -0.001 0.000 0.293 384 Y C 2.544 178.469 175.900 0.040 0.000 1.124 384 Y CA 1.002 59.116 58.100 0.023 0.000 1.159 384 Y CB -0.013 38.459 38.460 0.019 0.000 1.008 384 Y HN -0.091 nan 8.280 nan 0.000 0.527 385 R N 0.180 120.796 120.500 0.193 0.000 2.189 385 R HA -0.163 4.176 4.340 -0.001 0.000 0.223 385 R C 2.186 178.542 176.300 0.093 0.000 1.092 385 R CA 0.922 57.097 56.100 0.124 0.000 0.989 385 R CB 0.018 30.375 30.300 0.094 0.000 0.876 385 R HN 0.098 nan 8.270 nan 0.000 0.457 386 R N -0.058 120.495 120.500 0.088 0.000 2.062 386 R HA -0.024 4.316 4.340 -0.001 0.000 0.229 386 R C 1.981 178.361 176.300 0.133 0.000 1.128 386 R CA 1.421 57.585 56.100 0.108 0.000 0.960 386 R CB -0.710 29.634 30.300 0.075 0.000 0.855 386 R HN 0.039 nan 8.270 nan 0.000 0.432 387 V N 1.464 121.457 119.914 0.133 0.000 2.282 387 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 387 V C 2.384 178.555 176.094 0.128 0.000 1.057 387 V CA 2.302 64.673 62.300 0.118 0.000 1.032 387 V CB -0.540 31.313 31.823 0.049 0.000 0.645 387 V HN 0.428 nan 8.190 nan 0.000 0.447 388 K N -0.182 120.286 120.400 0.112 0.000 2.103 388 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 388 K C 2.044 178.718 176.600 0.124 0.000 1.048 388 K CA 1.882 58.228 56.287 0.097 0.000 0.930 388 K CB -0.109 32.438 32.500 0.079 0.000 0.716 388 K HN 0.598 nan 8.250 nan 0.000 0.444 389 E N -0.124 120.141 120.200 0.107 0.000 2.152 389 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 389 E C 2.011 178.664 176.600 0.089 0.000 0.983 389 E CA 1.134 57.583 56.400 0.082 0.000 0.818 389 E CB 0.042 29.781 29.700 0.065 0.000 0.758 389 E HN 0.396 nan 8.360 nan 0.000 0.467 390 M N -0.447 119.243 119.600 0.150 0.000 2.236 390 M HA -0.085 4.395 4.480 -0.001 0.000 0.266 390 M C 2.138 178.578 176.300 0.233 0.000 1.070 390 M CA 1.000 56.442 55.300 0.236 0.000 1.137 390 M CB -0.295 32.441 32.600 0.227 0.000 1.378 390 M HN 0.151 nan 8.290 nan 0.000 0.426 391 Y N 2.030 122.368 120.300 0.063 0.000 2.145 391 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 391 Y C 2.160 178.071 175.900 0.018 0.000 1.145 391 Y CA 1.718 59.837 58.100 0.033 0.000 1.148 391 Y CB -0.159 38.310 38.460 0.014 0.000 0.981 391 Y HN 0.247 nan 8.280 nan 0.000 0.507 392 N N -0.689 118.154 118.700 0.239 0.000 2.396 392 N HA -0.100 4.640 4.740 -0.001 0.000 0.180 392 N C 1.545 177.024 175.510 -0.053 0.000 1.028 392 N CA 1.666 54.785 53.050 0.115 0.000 0.893 392 N CB -0.316 38.244 38.487 0.121 0.000 0.967 392 N HN 0.558 nan 8.380 nan 0.000 0.440 393 T N -3.839 110.625 114.554 -0.150 0.000 3.069 393 T HA 0.164 4.513 4.350 -0.001 0.000 0.252 393 T C 0.942 175.272 174.700 -0.617 0.000 1.053 393 T CA 0.027 61.901 62.100 -0.377 0.000 0.964 393 T CB -0.207 68.366 68.868 -0.491 0.000 1.005 393 T HN 0.174 nan 8.240 nan 0.000 0.532 394 Y N 0.746 120.968 120.300 -0.129 0.000 2.610 394 Y HA 0.313 4.862 4.550 -0.001 0.000 0.254 394 Y C 2.000 177.757 175.900 -0.238 0.000 1.110 394 Y CA -0.915 57.077 58.100 -0.180 0.000 1.238 394 Y CB 0.672 39.005 38.460 -0.212 0.000 1.322 394 Y HN 0.155 nan 8.280 nan 0.000 0.547 395 K N 0.017 120.309 120.400 -0.179 0.000 2.360 395 K HA -0.117 4.202 4.320 -0.001 0.000 0.201 395 K C 0.277 176.789 176.600 -0.147 0.000 1.046 395 K CA 1.700 57.810 56.287 -0.294 0.000 0.940 395 K CB -0.072 32.186 32.500 -0.403 0.000 0.748 395 K HN 0.199 nan 8.250 nan 0.000 0.465 396 N N 0.301 118.950 118.700 -0.086 0.000 2.241 396 N HA 0.018 4.758 4.740 -0.001 0.000 0.238 396 N C -0.660 174.843 175.510 -0.011 0.000 1.244 396 N CA 0.036 53.061 53.050 -0.041 0.000 0.880 396 N CB 0.866 39.328 38.487 -0.041 0.000 1.179 396 N HN 0.220 nan 8.380 nan 0.000 0.513 397 N N 0.239 118.938 118.700 -0.000 0.000 2.577 397 N HA 0.083 4.823 4.740 -0.001 0.000 0.285 397 N C 0.845 176.361 175.510 0.009 0.000 1.658 397 N CA -0.043 53.029 53.050 0.038 0.000 0.865 397 N CB -0.034 38.493 38.487 0.065 0.000 1.419 397 N HN -0.296 nan 8.380 nan 0.000 0.495 398 V N -0.361 119.487 119.914 -0.110 0.000 2.428 398 V HA -0.223 3.896 4.120 -0.001 0.000 0.255 398 V C 2.326 178.164 176.094 -0.427 0.000 1.080 398 V CA 2.450 64.529 62.300 -0.368 0.000 1.083 398 V CB -0.836 30.586 31.823 -0.668 0.000 0.665 398 V HN 0.575 nan 8.190 nan 0.000 0.461 399 G N -0.328 108.342 108.800 -0.217 0.000 2.443 399 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.219 399 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.219 399 G C 1.528 176.336 174.900 -0.154 0.000 1.131 399 G CA 0.758 45.768 45.100 -0.150 0.000 0.775 399 G HN 0.609 nan 8.290 nan 0.000 0.547 400 G N 0.460 109.197 108.800 -0.105 0.000 2.448 400 G HA2 0.002 3.962 3.960 -0.001 0.000 0.218 400 G HA3 0.002 3.962 3.960 -0.001 0.000 0.218 400 G C 1.619 176.324 174.900 -0.325 0.000 1.135 400 G CA 0.896 45.958 45.100 -0.064 0.000 0.784 400 G HN 0.414 nan 8.290 nan 0.000 0.543 401 L N -0.361 120.455 121.223 -0.677 0.000 2.249 401 L HA 0.386 4.726 4.340 -0.001 0.000 0.207 401 L C 2.070 178.463 176.870 -0.795 0.000 1.090 401 L CA 1.080 55.260 54.840 -1.100 0.000 0.802 401 L CB -0.055 41.196 42.059 -1.347 0.000 0.947 401 L HN 0.071 nan 8.230 nan 0.000 0.453 402 I N 0.388 120.617 120.570 -0.569 0.000 3.427 402 I HA 0.389 4.559 4.170 -0.001 0.000 0.288 402 I C 0.980 176.971 176.117 -0.210 0.000 1.249 402 I CA 0.578 61.635 61.300 -0.405 0.000 1.421 402 I CB -0.553 37.171 38.000 -0.460 0.000 1.086 402 I HN 0.353 nan 8.210 nan 0.000 0.448 403 G N -0.319 108.371 108.800 -0.183 0.000 2.675 403 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.686 403 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.686 403 G C 0.526 175.388 174.900 -0.063 0.000 1.215 403 G CA -0.220 44.824 45.100 -0.094 0.000 0.777 403 G HN 0.009 nan 8.290 nan 0.000 0.638 404 T N 2.606 117.140 114.554 -0.033 0.000 2.652 404 T HA -0.060 4.290 4.350 -0.001 0.000 0.267 404 T C 0.621 175.321 174.700 0.001 0.000 1.039 404 T CA 2.585 64.678 62.100 -0.011 0.000 1.153 404 T CB -0.718 68.147 68.868 -0.005 0.000 0.863 404 T HN 0.626 nan 8.240 nan 0.000 0.428 405 P HA -0.075 nan 4.420 nan 0.000 0.215 405 P C 1.246 178.554 177.300 0.014 0.000 1.157 405 P CA 1.394 64.497 63.100 0.004 0.000 0.863 405 P CB -0.022 31.678 31.700 -0.001 0.000 0.787 406 K N -0.460 119.940 120.400 -0.000 0.000 2.211 406 K HA -0.092 4.228 4.320 -0.001 0.000 0.203 406 K C 2.581 179.215 176.600 0.057 0.000 1.050 406 K CA 0.601 56.892 56.287 0.007 0.000 0.945 406 K CB -0.189 32.286 32.500 -0.043 0.000 0.732 406 K HN -0.002 nan 8.250 nan 0.000 0.451 407 R N 1.530 122.061 120.500 0.051 0.000 2.075 407 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 407 R C 1.949 178.391 176.300 0.236 0.000 1.126 407 R CA 1.609 57.813 56.100 0.174 0.000 0.963 407 R CB -0.003 30.359 30.300 0.103 0.000 0.858 407 R HN 0.234 nan 8.270 nan 0.000 0.435 408 E N -0.256 120.010 120.200 0.110 0.000 2.047 408 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 408 E C 1.732 178.360 176.600 0.047 0.000 0.987 408 E CA 1.889 58.326 56.400 0.061 0.000 0.799 408 E CB -0.028 29.689 29.700 0.028 0.000 0.752 408 E HN 0.516 nan 8.360 nan 0.000 0.449 409 T N -1.742 112.851 114.554 0.064 0.000 2.915 409 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 409 T C 1.558 176.301 174.700 0.071 0.000 1.071 409 T CA 0.969 63.096 62.100 0.046 0.000 1.132 409 T CB -0.544 68.351 68.868 0.045 0.000 0.878 409 T HN 0.458 nan 8.240 nan 0.000 0.479 410 W N 1.766 123.018 121.300 -0.079 0.000 2.381 410 W HA 0.178 4.838 4.660 -0.000 0.000 0.301 410 W C 1.761 178.212 176.519 -0.114 0.000 1.205 410 W CA 0.468 57.750 57.345 -0.106 0.000 1.285 410 W CB -0.541 28.848 29.460 -0.117 0.000 1.133 410 W HN 0.213 nan 8.180 nan 0.000 0.521 411 L N 0.318 121.378 121.223 -0.272 0.000 2.046 411 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 411 L C 2.655 179.315 176.870 -0.349 0.000 1.077 411 L CA 1.835 56.385 54.840 -0.484 0.000 0.747 411 L CB -0.992 40.919 42.059 -0.248 0.000 0.896 411 L HN 0.051 nan 8.230 nan 0.000 0.432 412 Q N -0.616 119.067 119.800 -0.195 0.000 2.167 412 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 412 Q C 2.129 178.037 176.000 -0.155 0.000 0.970 412 Q CA 1.060 56.775 55.803 -0.147 0.000 0.855 412 Q CB 0.006 28.695 28.738 -0.082 0.000 0.911 412 Q HN 0.308 nan 8.270 nan 0.000 0.438 413 L N 0.385 121.510 121.223 -0.164 0.000 2.027 413 L HA -0.154 4.186 4.340 -0.001 0.000 0.206 413 L C 2.120 178.856 176.870 -0.223 0.000 1.074 413 L CA 1.686 56.440 54.840 -0.143 0.000 0.745 413 L CB -0.258 41.745 42.059 -0.094 0.000 0.898 413 L HN 0.046 nan 8.230 nan 0.000 0.433 414 R N -0.250 120.028 120.500 -0.371 0.000 2.091 414 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 414 R C 2.132 178.250 176.300 -0.304 0.000 1.136 414 R CA 1.421 57.259 56.100 -0.437 0.000 0.959 414 R CB -0.917 28.968 30.300 -0.693 0.000 0.856 414 R HN 0.555 nan 8.270 nan 0.000 0.437 415 A N 1.029 123.691 122.820 -0.264 0.000 1.930 415 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 415 A C 1.994 179.502 177.584 -0.127 0.000 1.175 415 A CA 1.289 53.217 52.037 -0.183 0.000 0.627 415 A CB -0.266 18.638 19.000 -0.160 0.000 0.815 415 A HN 0.370 nan 8.150 nan 0.000 0.443 416 E N -0.662 119.469 120.200 -0.115 0.000 2.047 416 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 416 E C 1.961 178.519 176.600 -0.070 0.000 0.987 416 E CA 1.124 57.481 56.400 -0.072 0.000 0.799 416 E CB -0.308 29.358 29.700 -0.057 0.000 0.752 416 E HN 0.485 nan 8.360 nan 0.000 0.449 417 L N 1.834 122.993 121.223 -0.107 0.000 2.013 417 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 417 L C 2.095 178.912 176.870 -0.088 0.000 1.073 417 L CA 1.856 56.628 54.840 -0.113 0.000 0.753 417 L CB -0.279 41.680 42.059 -0.166 0.000 0.890 417 L HN -0.018 nan 8.230 nan 0.000 0.432 418 E N -0.201 119.942 120.200 -0.095 0.000 2.160 418 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 418 E C 2.154 178.743 176.600 -0.019 0.000 0.991 418 E CA 1.267 57.631 56.400 -0.059 0.000 0.810 418 E CB -0.412 29.236 29.700 -0.086 0.000 0.742 418 E HN 0.675 nan 8.360 nan 0.000 0.466 419 A N 0.709 123.516 122.820 -0.021 0.000 1.872 419 A HA -0.092 4.228 4.320 -0.001 0.000 0.214 419 A C 2.256 179.872 177.584 0.055 0.000 1.187 419 A CA 0.992 53.035 52.037 0.010 0.000 0.614 419 A CB -0.575 18.424 19.000 -0.003 0.000 0.826 419 A HN 0.255 nan 8.150 nan 0.000 0.442 420 L N 0.510 121.766 121.223 0.054 0.000 2.017 420 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 420 L C 2.443 179.454 176.870 0.234 0.000 1.073 420 L CA 2.678 57.595 54.840 0.128 0.000 0.745 420 L CB -0.563 41.547 42.059 0.085 0.000 0.894 420 L HN 0.509 nan 8.230 nan 0.000 0.432 421 T N -4.391 110.239 114.554 0.127 0.000 3.169 421 T HA 0.067 4.417 4.350 -0.001 0.000 0.250 421 T C 0.254 175.145 174.700 0.317 0.000 1.111 421 T CA 0.173 62.409 62.100 0.226 0.000 1.010 421 T CB -0.622 68.222 68.868 -0.041 0.000 0.984 421 T HN 0.433 nan 8.240 nan 0.000 0.537 422 D N 1.678 122.204 120.400 0.210 0.000 2.737 422 D HA -0.178 4.461 4.640 -0.001 0.000 0.238 422 D C 0.498 176.898 176.300 0.166 0.000 1.157 422 D CA 0.708 54.807 54.000 0.166 0.000 0.694 422 D CB -1.813 39.081 40.800 0.156 0.000 1.021 422 D HN 0.686 nan 8.370 nan 0.000 0.420 423 L N -2.622 118.629 121.223 0.047 0.000 3.865 423 L HA -0.277 4.063 4.340 -0.001 0.000 0.408 423 L C 1.893 178.673 176.870 -0.150 0.000 1.209 423 L CA 0.510 55.264 54.840 -0.143 0.000 0.940 423 L CB -1.396 40.427 42.059 -0.394 0.000 1.971 423 L HN 0.487 nan 8.230 nan 0.000 0.899 424 W N 1.015 122.271 121.300 -0.074 0.000 2.353 424 W HA -0.225 4.435 4.660 -0.001 0.000 0.319 424 W C 1.990 178.444 176.519 -0.108 0.000 1.207 424 W CA 2.138 59.369 57.345 -0.191 0.000 1.291 424 W CB -0.372 28.916 29.460 -0.285 0.000 1.159 424 W HN 0.370 nan 8.180 nan 0.000 0.478 425 L N 1.512 122.924 121.223 0.314 0.000 2.042 425 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 425 L C 2.435 179.350 176.870 0.074 0.000 1.076 425 L CA 2.924 57.895 54.840 0.218 0.000 0.749 425 L CB -1.254 40.896 42.059 0.151 0.000 0.893 425 L HN -0.115 nan 8.230 nan 0.000 0.432 426 T N -1.312 113.232 114.554 -0.016 0.000 2.684 426 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 426 T C 1.767 176.479 174.700 0.019 0.000 1.036 426 T CA 1.736 63.803 62.100 -0.056 0.000 1.148 426 T CB -0.462 68.316 68.868 -0.149 0.000 0.863 426 T HN 0.454 nan 8.240 nan 0.000 0.436 427 H N 1.333 120.407 119.070 0.006 0.000 2.353 427 H HA -0.009 4.547 4.556 -0.001 0.000 0.300 427 H C 2.796 178.081 175.328 -0.073 0.000 1.090 427 H CA 1.651 57.680 56.048 -0.032 0.000 1.327 427 H CB -0.798 28.950 29.762 -0.023 0.000 1.383 427 H HN 0.488 nan 8.280 nan 0.000 0.508 428 S N 0.484 116.212 115.700 0.046 0.000 2.371 428 S HA -0.065 4.405 4.470 -0.001 0.000 0.224 428 S C 2.363 176.878 174.600 -0.142 0.000 1.029 428 S CA 0.633 58.808 58.200 -0.042 0.000 0.978 428 S CB -0.771 62.448 63.200 0.031 0.000 0.833 428 S HN 0.238 nan 8.310 nan 0.000 0.466 429 L N 0.951 122.123 121.223 -0.085 0.000 2.042 429 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 429 L C 2.967 179.760 176.870 -0.128 0.000 1.076 429 L CA 1.390 56.154 54.840 -0.126 0.000 0.749 429 L CB -0.432 41.586 42.059 -0.068 0.000 0.893 429 L HN 0.254 nan 8.230 nan 0.000 0.432 430 K N -0.126 120.237 120.400 -0.062 0.000 2.063 430 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 430 K C 2.120 178.668 176.600 -0.087 0.000 1.048 430 K CA 1.574 57.830 56.287 -0.053 0.000 0.928 430 K CB -0.418 32.085 32.500 0.005 0.000 0.713 430 K HN 0.325 nan 8.250 nan 0.000 0.442 431 A N 1.254 124.021 122.820 -0.088 0.000 1.858 431 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 431 A C 2.392 179.880 177.584 -0.160 0.000 1.190 431 A CA 1.281 53.271 52.037 -0.077 0.000 0.617 431 A CB -0.685 18.351 19.000 0.060 0.000 0.827 431 A HN 0.203 nan 8.150 nan 0.000 0.443 432 L N -0.124 120.910 121.223 -0.316 0.000 2.012 432 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 432 L C 2.305 179.003 176.870 -0.287 0.000 1.073 432 L CA 1.415 55.998 54.840 -0.429 0.000 0.748 432 L CB -0.657 41.018 42.059 -0.641 0.000 0.891 432 L HN 0.387 nan 8.230 nan 0.000 0.431 433 N N -0.104 118.463 118.700 -0.222 0.000 2.289 433 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 433 N C 1.761 177.193 175.510 -0.130 0.000 1.016 433 N CA 1.011 53.964 53.050 -0.161 0.000 0.872 433 N CB -0.188 38.226 38.487 -0.122 0.000 0.973 433 N HN 0.176 nan 8.380 nan 0.000 0.433 434 L N 1.313 122.456 121.223 -0.133 0.000 2.072 434 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 434 L C 1.958 178.750 176.870 -0.129 0.000 1.079 434 L CA 1.149 55.919 54.840 -0.117 0.000 0.752 434 L CB -0.584 41.404 42.059 -0.119 0.000 0.906 434 L HN 0.040 nan 8.230 nan 0.000 0.436 435 I N -0.349 120.114 120.570 -0.177 0.000 2.252 435 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 435 I C 2.183 178.244 176.117 -0.093 0.000 1.102 435 I CA 1.415 62.603 61.300 -0.187 0.000 1.385 435 I CB -0.389 37.433 38.000 -0.296 0.000 1.064 435 I HN 0.387 nan 8.210 nan 0.000 0.414 436 N N 0.564 119.197 118.700 -0.112 0.000 2.104 436 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 436 N C 1.999 177.479 175.510 -0.051 0.000 1.024 436 N CA 1.822 54.823 53.050 -0.082 0.000 0.853 436 N CB -0.039 38.378 38.487 -0.116 0.000 1.008 436 N HN 0.348 nan 8.380 nan 0.000 0.424 437 S N -0.484 115.181 115.700 -0.057 0.000 2.447 437 S HA -0.003 4.467 4.470 -0.001 0.000 0.233 437 S C 0.748 175.333 174.600 -0.026 0.000 1.006 437 S CA 0.177 58.353 58.200 -0.040 0.000 0.957 437 S CB -0.201 62.972 63.200 -0.045 0.000 0.773 437 S HN 0.186 nan 8.310 nan 0.000 0.507 438 R N 2.548 123.034 120.500 -0.024 0.000 2.489 438 R HA 0.179 4.518 4.340 -0.001 0.000 0.287 438 R C -1.244 175.060 176.300 0.007 0.000 1.053 438 R CA -1.185 54.911 56.100 -0.007 0.000 1.036 438 R CB 0.225 30.529 30.300 0.006 0.000 0.966 438 R HN 0.307 nan 8.270 nan 0.000 0.432 439 P HA -0.167 nan 4.420 nan 0.000 0.215 439 P C -0.142 177.171 177.300 0.021 0.000 1.153 439 P CA 1.471 64.579 63.100 0.013 0.000 0.853 439 P CB 0.309 32.014 31.700 0.008 0.000 0.788 440 N N -1.157 117.554 118.700 0.019 0.000 2.401 440 N HA 0.150 4.889 4.740 -0.001 0.000 0.264 440 N C -0.482 175.033 175.510 0.009 0.000 1.238 440 N CA -0.058 53.003 53.050 0.017 0.000 0.889 440 N CB 0.220 38.710 38.487 0.005 0.000 1.196 440 N HN 0.154 nan 8.380 nan 0.000 0.511 441 C N 0.059 119.381 119.300 0.037 0.000 2.707 441 C HA 0.725 5.185 4.460 -0.001 0.000 0.313 441 C C 0.238 175.277 174.990 0.082 0.000 1.209 441 C CA -0.855 58.209 59.018 0.076 0.000 1.635 441 C CB 2.255 30.118 27.740 0.205 0.000 2.206 441 C HN 0.088 nan 8.230 nan 0.000 0.485 442 V N 2.507 122.477 119.914 0.092 0.000 3.147 442 V HA 0.582 4.701 4.120 -0.001 0.000 0.306 442 V C -1.639 174.565 176.094 0.182 0.000 1.209 442 V CA -0.467 61.888 62.300 0.091 0.000 1.023 442 V CB 2.479 34.329 31.823 0.044 0.000 1.059 442 V HN 0.934 nan 8.190 nan 0.000 0.435 443 N N 2.414 121.229 118.700 0.192 0.000 2.430 443 N HA 0.679 5.418 4.740 -0.001 0.000 0.292 443 N C -1.061 174.746 175.510 0.496 0.000 1.051 443 N CA -0.174 53.086 53.050 0.350 0.000 0.917 443 N CB 2.014 40.518 38.487 0.028 0.000 1.164 443 N HN 0.458 nan 8.380 nan 0.000 0.484 444 V N 1.920 122.203 119.914 0.614 0.000 2.876 444 V HA 0.460 4.579 4.120 -0.001 0.000 0.312 444 V C -0.686 175.710 176.094 0.504 0.000 1.085 444 V CA -0.854 61.763 62.300 0.528 0.000 0.945 444 V CB 2.495 34.540 31.823 0.369 0.000 1.017 444 V HN 0.428 nan 8.190 nan 0.000 0.428 445 L N 4.278 125.631 121.223 0.217 0.000 2.356 445 L HA 0.788 5.128 4.340 -0.001 0.000 0.277 445 L C -0.898 176.075 176.870 0.172 0.000 0.996 445 L CA -0.120 54.717 54.840 -0.005 0.000 0.822 445 L CB 1.895 43.516 42.059 -0.730 0.000 1.256 445 L HN 0.445 nan 8.230 nan 0.000 0.413 446 V N 3.889 123.941 119.914 0.230 0.000 2.443 446 V HA 0.667 4.786 4.120 -0.001 0.000 0.293 446 V C -0.183 176.030 176.094 0.198 0.000 1.021 446 V CA -0.381 62.079 62.300 0.266 0.000 0.848 446 V CB 1.591 33.659 31.823 0.408 0.000 0.998 446 V HN 0.843 nan 8.190 nan 0.000 0.424 447 T N 1.842 116.479 114.554 0.137 0.000 2.903 447 T HA 0.301 4.650 4.350 -0.001 0.000 0.299 447 T C 0.882 175.643 174.700 0.101 0.000 1.093 447 T CA -0.063 62.102 62.100 0.109 0.000 1.002 447 T CB 2.111 71.013 68.868 0.057 0.000 1.127 447 T HN 0.567 nan 8.240 nan 0.000 0.488 448 T N 2.681 117.300 114.554 0.109 0.000 3.072 448 T HA 0.090 4.440 4.350 -0.001 0.000 0.266 448 T C 0.791 175.565 174.700 0.124 0.000 1.127 448 T CA 0.883 63.047 62.100 0.107 0.000 1.107 448 T CB -0.220 68.716 68.868 0.114 0.000 0.910 448 T HN 0.681 nan 8.240 nan 0.000 0.513 449 T N 2.886 117.514 114.554 0.123 0.000 2.913 449 T HA 0.188 4.537 4.350 -0.001 0.000 0.297 449 T C 0.319 175.082 174.700 0.105 0.000 1.029 449 T CA -0.358 61.819 62.100 0.128 0.000 1.104 449 T CB 0.909 69.822 68.868 0.076 0.000 0.964 449 T HN 0.296 nan 8.240 nan 0.000 0.532 450 Q N 1.419 121.299 119.800 0.134 0.000 2.392 450 Q HA 0.099 4.438 4.340 -0.001 0.000 0.262 450 Q C 1.200 177.259 176.000 0.097 0.000 1.003 450 Q CA -0.595 55.298 55.803 0.150 0.000 0.888 450 Q CB 0.568 29.453 28.738 0.246 0.000 1.260 450 Q HN 0.477 nan 8.270 nan 0.000 0.435 451 L N 3.184 124.473 121.223 0.110 0.000 1.978 451 L HA -0.304 4.035 4.340 -0.001 0.000 0.218 451 L C 1.777 178.672 176.870 0.041 0.000 1.075 451 L CA 1.925 56.807 54.840 0.070 0.000 0.767 451 L CB -0.419 41.712 42.059 0.120 0.000 0.890 451 L HN 0.767 nan 8.230 nan 0.000 0.434 452 I N -0.307 120.323 120.570 0.100 0.000 2.127 452 I HA -0.207 3.962 4.170 -0.001 0.000 0.241 452 I C -0.001 176.014 176.117 -0.170 0.000 1.075 452 I CA 1.780 63.095 61.300 0.024 0.000 1.334 452 I CB -2.734 35.378 38.000 0.188 0.000 1.040 452 I HN 0.257 nan 8.210 nan 0.000 0.405 453 P HA -0.060 nan 4.420 nan 0.000 0.217 453 P C 1.679 178.770 177.300 -0.348 0.000 1.150 453 P CA 1.723 64.503 63.100 -0.533 0.000 0.832 453 P CB 0.009 31.391 31.700 -0.530 0.000 0.787 454 A N -0.376 122.332 122.820 -0.186 0.000 1.902 454 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 454 A C 2.165 179.670 177.584 -0.131 0.000 1.181 454 A CA 1.431 53.380 52.037 -0.146 0.000 0.623 454 A CB -1.669 17.281 19.000 -0.083 0.000 0.818 454 A HN 0.110 nan 8.150 nan 0.000 0.443 455 L N -0.861 120.304 121.223 -0.096 0.000 2.083 455 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 455 L C 3.081 179.935 176.870 -0.027 0.000 1.083 455 L CA 1.021 55.860 54.840 -0.002 0.000 0.752 455 L CB -0.638 41.433 42.059 0.021 0.000 0.899 455 L HN 0.444 nan 8.230 nan 0.000 0.433 456 A N 0.163 122.889 122.820 -0.157 0.000 1.902 456 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 456 A C 2.363 179.823 177.584 -0.207 0.000 1.181 456 A CA 1.552 53.453 52.037 -0.227 0.000 0.623 456 A CB -0.304 18.476 19.000 -0.366 0.000 0.818 456 A HN 0.301 nan 8.150 nan 0.000 0.443 457 K N -0.476 119.784 120.400 -0.235 0.000 2.057 457 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 457 K C 1.863 178.438 176.600 -0.041 0.000 1.050 457 K CA 1.321 57.488 56.287 -0.200 0.000 0.935 457 K CB -0.346 31.938 32.500 -0.361 0.000 0.715 457 K HN 0.304 nan 8.250 nan 0.000 0.439 458 V N 1.971 121.863 119.914 -0.037 0.000 2.407 458 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 458 V C 2.173 178.314 176.094 0.079 0.000 1.055 458 V CA 1.516 63.854 62.300 0.063 0.000 1.049 458 V CB -0.371 31.529 31.823 0.127 0.000 0.662 458 V HN 0.260 nan 8.190 nan 0.000 0.455 459 L N -0.965 120.255 121.223 -0.005 0.000 2.023 459 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 459 L C 2.282 179.131 176.870 -0.035 0.000 1.073 459 L CA 1.356 56.133 54.840 -0.104 0.000 0.745 459 L CB -0.466 41.464 42.059 -0.216 0.000 0.900 459 L HN 0.252 nan 8.230 nan 0.000 0.435 460 L N -1.502 119.711 121.223 -0.017 0.000 2.362 460 L HA -0.196 4.143 4.340 -0.001 0.000 0.219 460 L C 1.336 178.400 176.870 0.323 0.000 1.134 460 L CA 0.944 55.858 54.840 0.125 0.000 0.807 460 L CB -0.261 41.817 42.059 0.031 0.000 0.927 460 L HN 0.266 nan 8.230 nan 0.000 0.447 461 Y N -0.411 119.949 120.300 0.100 0.000 2.607 461 Y HA 0.281 4.831 4.550 -0.001 0.000 0.266 461 Y C 1.635 177.569 175.900 0.058 0.000 1.178 461 Y CA 0.002 58.138 58.100 0.059 0.000 1.226 461 Y CB 0.296 38.749 38.460 -0.013 0.000 1.144 461 Y HN 0.169 nan 8.280 nan 0.000 0.528 462 G N 0.562 109.483 108.800 0.202 0.000 2.179 462 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 462 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 462 G C 0.818 175.763 174.900 0.075 0.000 1.010 462 G CA 0.785 45.955 45.100 0.118 0.000 0.736 462 G HN 0.492 nan 8.290 nan 0.000 0.513 463 L N 0.063 121.356 121.223 0.116 0.000 2.567 463 L HA 0.236 4.576 4.340 -0.001 0.000 0.225 463 L C 2.823 179.791 176.870 0.163 0.000 1.119 463 L CA 0.663 55.586 54.840 0.139 0.000 0.871 463 L CB -0.252 41.964 42.059 0.263 0.000 1.036 463 L HN 0.292 nan 8.230 nan 0.000 0.459 464 G N -0.368 108.464 108.800 0.054 0.000 2.469 464 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.219 464 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.219 464 G C 1.750 176.652 174.900 0.003 0.000 1.150 464 G CA 1.192 46.246 45.100 -0.076 0.000 0.763 464 G HN 0.352 nan 8.290 nan 0.000 0.561 465 S N -0.248 115.438 115.700 -0.024 0.000 2.481 465 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 465 S C 2.360 176.937 174.600 -0.039 0.000 0.996 465 S CA 1.534 59.719 58.200 -0.025 0.000 0.942 465 S CB -0.159 63.016 63.200 -0.042 0.000 0.768 465 S HN 0.508 nan 8.310 nan 0.000 0.520 466 V N -2.271 117.590 119.914 -0.087 0.000 3.125 466 V HA 0.465 4.584 4.120 -0.001 0.000 0.249 466 V C 0.265 176.166 176.094 -0.322 0.000 1.113 466 V CA 0.085 62.223 62.300 -0.270 0.000 1.106 466 V CB -0.684 30.847 31.823 -0.487 0.000 0.768 466 V HN 0.343 nan 8.190 nan 0.000 0.468 467 F N 3.754 123.743 119.950 0.065 0.000 2.375 467 F HA 0.639 5.166 4.527 -0.001 0.000 0.361 467 F C -2.321 173.573 175.800 0.156 0.000 1.117 467 F CA -2.707 55.352 58.000 0.100 0.000 1.037 467 F CB 1.799 40.855 39.000 0.094 0.000 1.192 467 F HN -0.012 nan 8.300 nan 0.000 0.452 468 P HA 0.073 nan 4.420 nan 0.000 0.271 468 P C 1.090 178.440 177.300 0.085 0.000 1.216 468 P CA 0.008 63.233 63.100 0.209 0.000 0.771 468 P CB 1.629 33.428 31.700 0.164 0.000 0.864 469 I N 2.237 122.740 120.570 -0.112 0.000 2.381 469 I HA -0.304 3.865 4.170 -0.001 0.000 0.255 469 I C 1.158 177.077 176.117 -0.330 0.000 1.140 469 I CA 1.721 62.731 61.300 -0.484 0.000 1.404 469 I CB 0.042 37.631 38.000 -0.684 0.000 1.075 469 I HN 0.335 nan 8.210 nan 0.000 0.433 470 E N 0.328 120.459 120.200 -0.115 0.000 2.511 470 E HA -0.067 4.283 4.350 -0.001 0.000 0.196 470 E C 0.664 177.274 176.600 0.018 0.000 1.066 470 E CA 0.292 56.690 56.400 -0.004 0.000 0.871 470 E CB -0.182 29.620 29.700 0.171 0.000 0.863 470 E HN 0.454 nan 8.360 nan 0.000 0.520 471 N N 0.033 118.727 118.700 -0.010 0.000 2.238 471 N HA 0.218 4.958 4.740 -0.001 0.000 0.222 471 N C -0.766 174.760 175.510 0.027 0.000 1.133 471 N CA -0.005 53.148 53.050 0.171 0.000 0.854 471 N CB 0.676 39.373 38.487 0.349 0.000 1.041 471 N HN 0.105 nan 8.380 nan 0.000 0.510 472 I N 1.027 121.391 120.570 -0.345 0.000 2.355 472 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 472 I C -1.019 174.817 176.117 -0.468 0.000 0.999 472 I CA -0.780 60.323 61.300 -0.328 0.000 1.163 472 I CB 0.767 38.553 38.000 -0.357 0.000 1.316 472 I HN -0.068 nan 8.210 nan 0.000 0.454 473 Y N 3.653 123.913 120.300 -0.067 0.000 2.393 473 Y HA 0.399 4.948 4.550 -0.001 0.000 0.341 473 Y C 0.419 176.327 175.900 0.013 0.000 0.988 473 Y CA -0.790 57.314 58.100 0.007 0.000 1.078 473 Y CB 2.107 40.632 38.460 0.109 0.000 1.203 473 Y HN 0.411 nan 8.280 nan 0.000 0.453 474 S N 1.661 117.459 115.700 0.163 0.000 2.433 474 S HA 0.687 5.156 4.470 -0.001 0.000 0.310 474 S C 0.161 174.839 174.600 0.130 0.000 1.097 474 S CA -0.328 57.943 58.200 0.119 0.000 1.103 474 S CB 0.534 63.788 63.200 0.090 0.000 0.992 474 S HN 0.812 nan 8.310 nan 0.000 0.469 475 A N 4.310 127.192 122.820 0.104 0.000 2.545 475 A HA 0.285 4.604 4.320 -0.001 0.000 0.277 475 A C 1.500 179.116 177.584 0.054 0.000 1.301 475 A CA -0.101 51.974 52.037 0.064 0.000 0.935 475 A CB -0.629 18.380 19.000 0.015 0.000 1.093 475 A HN 0.805 nan 8.150 nan 0.000 0.519 476 T N 0.397 114.997 114.554 0.077 0.000 2.665 476 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 476 T C 1.917 176.654 174.700 0.061 0.000 1.035 476 T CA 2.040 64.187 62.100 0.078 0.000 1.151 476 T CB -0.037 68.892 68.868 0.102 0.000 0.862 476 T HN 0.574 nan 8.240 nan 0.000 0.438 477 K N 0.417 120.854 120.400 0.062 0.000 2.108 477 K HA 0.026 4.346 4.320 -0.001 0.000 0.204 477 K C 2.771 179.391 176.600 0.032 0.000 1.036 477 K CA 1.373 57.690 56.287 0.049 0.000 0.965 477 K CB -0.340 32.194 32.500 0.058 0.000 0.804 477 K HN 0.393 nan 8.250 nan 0.000 0.454 478 T N -0.926 113.647 114.554 0.033 0.000 3.072 478 T HA 0.143 4.493 4.350 -0.001 0.000 0.266 478 T C 0.940 175.632 174.700 -0.014 0.000 1.127 478 T CA 0.344 62.453 62.100 0.015 0.000 1.107 478 T CB -0.270 68.613 68.868 0.025 0.000 0.910 478 T HN 0.425 nan 8.240 nan 0.000 0.513 479 G N 1.065 109.853 108.800 -0.021 0.000 2.730 479 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.686 479 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.686 479 G C 0.182 175.001 174.900 -0.135 0.000 1.343 479 G CA -0.195 44.866 45.100 -0.065 0.000 0.826 479 G HN 0.246 nan 8.290 nan 0.000 0.582 480 K N -0.060 120.198 120.400 -0.237 0.000 2.116 480 K HA -0.000 4.319 4.320 -0.001 0.000 0.203 480 K C 2.283 178.413 176.600 -0.784 0.000 1.052 480 K CA 1.250 57.239 56.287 -0.497 0.000 0.952 480 K CB -0.001 32.151 32.500 -0.581 0.000 0.729 480 K HN 0.643 nan 8.250 nan 0.000 0.446 481 E N 0.953 120.831 120.200 -0.536 0.000 2.118 481 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 481 E C 1.739 178.185 176.600 -0.256 0.000 0.992 481 E CA 1.235 57.392 56.400 -0.405 0.000 0.804 481 E CB 0.141 29.751 29.700 -0.150 0.000 0.741 481 E HN 0.094 nan 8.360 nan 0.000 0.458 482 S N -0.139 115.456 115.700 -0.174 0.000 2.348 482 S HA -0.185 4.284 4.470 -0.001 0.000 0.221 482 S C 2.112 176.665 174.600 -0.079 0.000 1.033 482 S CA 1.219 59.366 58.200 -0.088 0.000 1.010 482 S CB -0.404 62.769 63.200 -0.044 0.000 0.891 482 S HN 0.483 nan 8.310 nan 0.000 0.442 483 C N 1.024 120.267 119.300 -0.094 0.000 2.413 483 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 483 C C 2.249 177.234 174.990 -0.008 0.000 1.265 483 C CA 0.483 59.462 59.018 -0.064 0.000 1.752 483 C CB -1.746 25.982 27.740 -0.020 0.000 1.998 483 C HN 0.597 nan 8.230 nan 0.000 0.489 484 F N 1.133 120.955 119.950 -0.215 0.000 2.171 484 F HA -0.167 4.360 4.527 -0.001 0.000 0.300 484 F C 2.638 178.249 175.800 -0.315 0.000 1.090 484 F CA 1.022 58.865 58.000 -0.262 0.000 1.293 484 F CB -0.464 38.369 39.000 -0.279 0.000 1.013 484 F HN 0.421 nan 8.300 nan 0.000 0.486 485 E N 0.556 120.700 120.200 -0.093 0.000 2.051 485 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 485 E C 2.153 178.705 176.600 -0.081 0.000 0.991 485 E CA 0.857 57.181 56.400 -0.126 0.000 0.799 485 E CB -0.394 29.262 29.700 -0.074 0.000 0.748 485 E HN 0.477 nan 8.360 nan 0.000 0.449 486 R N 0.550 121.015 120.500 -0.058 0.000 2.091 486 R HA -0.114 4.226 4.340 -0.001 0.000 0.238 486 R C 2.487 178.779 176.300 -0.013 0.000 1.136 486 R CA 1.217 57.303 56.100 -0.023 0.000 0.959 486 R CB -0.376 29.928 30.300 0.006 0.000 0.856 486 R HN 0.210 nan 8.270 nan 0.000 0.437 487 I N 0.343 120.865 120.570 -0.080 0.000 2.394 487 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 487 I C 2.361 178.587 176.117 0.183 0.000 1.136 487 I CA 1.153 62.505 61.300 0.088 0.000 1.425 487 I CB -0.107 37.889 38.000 -0.007 0.000 1.079 487 I HN 0.205 nan 8.210 nan 0.000 0.425 488 M N 0.052 119.566 119.600 -0.144 0.000 2.200 488 M HA -0.178 4.302 4.480 -0.001 0.000 0.265 488 M C 2.262 178.549 176.300 -0.023 0.000 1.066 488 M CA 1.469 56.550 55.300 -0.366 0.000 1.127 488 M CB -0.284 31.990 32.600 -0.544 0.000 1.379 488 M HN 0.321 nan 8.290 nan 0.000 0.420 489 Q N -0.209 119.590 119.800 -0.002 0.000 2.432 489 Q HA -0.076 4.264 4.340 -0.001 0.000 0.205 489 Q C 1.887 177.909 176.000 0.036 0.000 0.945 489 Q CA 0.629 56.446 55.803 0.025 0.000 0.924 489 Q CB -0.320 28.421 28.738 0.006 0.000 1.016 489 Q HN 0.477 nan 8.270 nan 0.000 0.503 490 R N 0.260 120.793 120.500 0.055 0.000 2.119 490 R HA 0.007 4.346 4.340 -0.001 0.000 0.222 490 R C 0.548 176.702 176.300 -0.244 0.000 1.088 490 R CA 0.893 56.938 56.100 -0.091 0.000 0.984 490 R CB 0.175 30.415 30.300 -0.100 0.000 0.884 490 R HN 0.265 nan 8.270 nan 0.000 0.447 491 F N 0.174 120.231 119.950 0.179 0.000 2.678 491 F HA 0.378 4.905 4.527 -0.000 0.000 0.305 491 F C 1.006 176.909 175.800 0.172 0.000 1.090 491 F CA 0.456 58.561 58.000 0.175 0.000 1.272 491 F CB 1.058 40.166 39.000 0.179 0.000 1.060 491 F HN 0.272 nan 8.300 nan 0.000 0.576 492 G N 0.953 109.920 108.800 0.278 0.000 2.782 492 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.228 492 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.228 492 G C 0.543 175.591 174.900 0.246 0.000 1.372 492 G CA -0.183 45.035 45.100 0.197 0.000 0.862 492 G HN 0.296 nan 8.290 nan 0.000 0.547 493 R N 0.278 120.873 120.500 0.158 0.000 2.300 493 R HA 0.140 4.479 4.340 -0.001 0.000 0.199 493 R C 2.195 178.573 176.300 0.130 0.000 0.920 493 R CA 0.908 57.099 56.100 0.151 0.000 1.046 493 R CB -0.247 30.107 30.300 0.089 0.000 0.984 493 R HN 0.533 nan 8.270 nan 0.000 0.493 494 K N 0.445 120.909 120.400 0.105 0.000 2.486 494 K HA 0.067 4.386 4.320 -0.001 0.000 0.194 494 K C -0.166 176.448 176.600 0.024 0.000 1.033 494 K CA 0.349 56.671 56.287 0.058 0.000 1.004 494 K CB 0.214 32.742 32.500 0.047 0.000 0.798 494 K HN 0.108 nan 8.250 nan 0.000 0.495 495 A N 0.615 123.454 122.820 0.031 0.000 2.311 495 A HA 0.511 4.830 4.320 -0.001 0.000 0.334 495 A C -0.832 176.636 177.584 -0.194 0.000 1.139 495 A CA -0.676 51.264 52.037 -0.162 0.000 0.830 495 A CB 1.614 20.391 19.000 -0.371 0.000 1.234 495 A HN -0.001 nan 8.150 nan 0.000 0.483 496 V N 1.777 121.497 119.914 -0.323 0.000 2.370 496 V HA 0.263 4.383 4.120 -0.001 0.000 0.279 496 V C -1.279 174.539 176.094 -0.461 0.000 1.029 496 V CA -0.171 61.991 62.300 -0.231 0.000 0.870 496 V CB 0.530 32.233 31.823 -0.200 0.000 0.984 496 V HN 0.689 nan 8.190 nan 0.000 0.451 497 Y N 3.774 123.947 120.300 -0.213 0.000 2.454 497 Y HA 0.442 4.992 4.550 -0.001 0.000 0.345 497 Y C 0.251 175.978 175.900 -0.287 0.000 0.970 497 Y CA -0.696 57.236 58.100 -0.280 0.000 1.204 497 Y CB 1.266 39.587 38.460 -0.232 0.000 1.122 497 Y HN 0.360 nan 8.280 nan 0.000 0.514 498 V N 5.357 125.058 119.914 -0.355 0.000 2.385 498 V HA 0.265 4.384 4.120 -0.001 0.000 0.269 498 V C -0.084 175.890 176.094 -0.199 0.000 1.043 498 V CA -0.826 61.304 62.300 -0.283 0.000 0.906 498 V CB 1.002 32.509 31.823 -0.526 0.000 0.995 498 V HN 0.447 nan 8.190 nan 0.000 0.467 499 V N 7.167 127.053 119.914 -0.046 0.000 2.370 499 V HA 0.475 4.595 4.120 -0.001 0.000 0.279 499 V C -0.035 176.065 176.094 0.009 0.000 1.029 499 V CA -0.308 61.997 62.300 0.009 0.000 0.870 499 V CB 1.414 33.337 31.823 0.166 0.000 0.984 499 V HN 0.660 nan 8.190 nan 0.000 0.451 500 I N 4.367 124.860 120.570 -0.128 0.000 2.389 500 I HA 0.850 5.020 4.170 -0.001 0.000 0.288 500 I C 0.570 176.705 176.117 0.031 0.000 0.999 500 I CA -0.053 61.100 61.300 -0.244 0.000 1.129 500 I CB 1.812 39.407 38.000 -0.675 0.000 1.288 500 I HN 0.789 nan 8.210 nan 0.000 0.444 501 G N 4.112 112.941 108.800 0.049 0.000 2.506 501 G HA2 0.205 4.165 3.960 -0.001 0.000 0.292 501 G HA3 0.205 4.165 3.960 -0.001 0.000 0.292 501 G C -0.704 174.388 174.900 0.320 0.000 1.425 501 G CA -0.382 44.896 45.100 0.295 0.000 0.788 501 G HN 0.611 nan 8.290 nan 0.000 0.490 502 D N -0.884 119.719 120.400 0.338 0.000 2.441 502 D HA 0.204 4.843 4.640 -0.001 0.000 0.210 502 D C 0.968 177.438 176.300 0.284 0.000 1.102 502 D CA 0.486 54.671 54.000 0.309 0.000 0.840 502 D CB 0.991 41.966 40.800 0.292 0.000 0.990 502 D HN 0.674 nan 8.370 nan 0.000 0.505 503 G N 0.559 109.529 108.800 0.284 0.000 2.461 503 G HA2 0.392 4.352 3.960 -0.001 0.000 0.329 503 G HA3 0.392 4.352 3.960 -0.001 0.000 0.329 503 G C 1.064 176.063 174.900 0.166 0.000 1.170 503 G CA -0.496 44.726 45.100 0.203 0.000 0.935 503 G HN -0.056 nan 8.290 nan 0.000 0.492 504 V N 0.298 120.268 119.914 0.093 0.000 2.427 504 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 504 V C 2.572 178.651 176.094 -0.026 0.000 1.051 504 V CA 2.270 64.585 62.300 0.026 0.000 1.048 504 V CB -0.615 31.221 31.823 0.021 0.000 0.666 504 V HN 0.933 nan 8.190 nan 0.000 0.456 505 E N 0.952 121.151 120.200 -0.001 0.000 2.049 505 E HA -0.308 4.041 4.350 -0.001 0.000 0.198 505 E C 2.082 178.642 176.600 -0.067 0.000 1.007 505 E CA 2.146 58.521 56.400 -0.041 0.000 0.809 505 E CB -0.153 29.527 29.700 -0.033 0.000 0.749 505 E HN 0.756 nan 8.360 nan 0.000 0.450 506 E N 0.456 120.671 120.200 0.024 0.000 2.085 506 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 506 E C 2.085 178.615 176.600 -0.116 0.000 0.994 506 E CA 1.456 57.952 56.400 0.160 0.000 0.801 506 E CB -0.170 29.776 29.700 0.410 0.000 0.743 506 E HN 0.424 nan 8.360 nan 0.000 0.453 507 E N 1.115 120.998 120.200 -0.529 0.000 2.031 507 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 507 E C 2.125 178.413 176.600 -0.521 0.000 0.994 507 E CA 1.377 57.047 56.400 -1.218 0.000 0.800 507 E CB 0.057 29.244 29.700 -0.855 0.000 0.752 507 E HN 0.285 nan 8.360 nan 0.000 0.447 508 Q N -0.340 119.312 119.800 -0.246 0.000 2.079 508 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 508 Q C 2.328 178.303 176.000 -0.041 0.000 0.974 508 Q CA 1.107 56.840 55.803 -0.116 0.000 0.840 508 Q CB -0.227 28.466 28.738 -0.074 0.000 0.898 508 Q HN 0.450 nan 8.270 nan 0.000 0.430 509 G N 0.976 109.756 108.800 -0.033 0.000 2.469 509 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 509 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 509 G C 1.480 176.527 174.900 0.246 0.000 1.136 509 G CA 0.990 46.117 45.100 0.046 0.000 0.759 509 G HN 0.419 nan 8.290 nan 0.000 0.562 510 A N 0.746 123.692 122.820 0.210 0.000 1.897 510 A HA 0.066 4.386 4.320 -0.001 0.000 0.215 510 A C 2.312 179.973 177.584 0.129 0.000 1.181 510 A CA 1.836 53.986 52.037 0.188 0.000 0.620 510 A CB -0.296 18.780 19.000 0.127 0.000 0.821 510 A HN 0.376 nan 8.150 nan 0.000 0.443 511 K N 0.098 120.524 120.400 0.043 0.000 2.057 511 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 511 K C 2.027 178.659 176.600 0.052 0.000 1.049 511 K CA 1.517 57.825 56.287 0.035 0.000 0.931 511 K CB -0.180 32.312 32.500 -0.013 0.000 0.714 511 K HN 0.392 nan 8.250 nan 0.000 0.440 512 K N 0.297 120.743 120.400 0.077 0.000 2.044 512 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 512 K C 1.408 177.960 176.600 -0.079 0.000 1.049 512 K CA 1.537 57.830 56.287 0.011 0.000 0.927 512 K CB -0.206 32.320 32.500 0.044 0.000 0.713 512 K HN 0.320 nan 8.250 nan 0.000 0.443 513 H N 0.064 119.148 119.070 0.022 0.000 2.519 513 H HA 0.156 4.712 4.556 -0.001 0.000 0.289 513 H C -0.356 174.979 175.328 0.013 0.000 1.040 513 H CA -0.264 55.791 56.048 0.012 0.000 1.165 513 H CB -0.003 29.763 29.762 0.006 0.000 1.462 513 H HN 0.160 nan 8.280 nan 0.000 0.555 514 N N 0.305 119.064 118.700 0.099 0.000 2.721 514 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 514 N C -0.814 174.749 175.510 0.089 0.000 1.072 514 N CA 0.657 53.752 53.050 0.074 0.000 0.710 514 N CB -1.364 37.149 38.487 0.044 0.000 0.993 514 N HN 0.496 nan 8.380 nan 0.000 0.547 515 M N 1.003 120.669 119.600 0.110 0.000 2.146 515 M HA 0.235 4.714 4.480 -0.001 0.000 0.357 515 M C -1.774 174.603 176.300 0.127 0.000 1.261 515 M CA -1.441 53.918 55.300 0.099 0.000 1.106 515 M CB 0.794 33.430 32.600 0.059 0.000 1.612 515 M HN -0.119 nan 8.290 nan 0.000 0.470 516 P HA -0.038 nan 4.420 nan 0.000 0.262 516 P C -1.306 176.156 177.300 0.270 0.000 1.182 516 P CA 0.408 63.603 63.100 0.158 0.000 0.761 516 P CB 0.297 32.067 31.700 0.117 0.000 0.795 517 F N 3.874 123.891 119.950 0.111 0.000 2.520 517 F HA 0.549 5.075 4.527 -0.001 0.000 0.322 517 F C -1.501 174.380 175.800 0.136 0.000 1.103 517 F CA -0.779 57.304 58.000 0.138 0.000 0.926 517 F CB 1.299 40.353 39.000 0.089 0.000 1.154 517 F HN 0.230 nan 8.300 nan 0.000 0.453 518 W N 6.676 127.450 121.300 -0.877 0.000 2.411 518 W HA 0.506 5.165 4.660 -0.001 0.000 0.317 518 W C -0.401 175.505 176.519 -1.023 0.000 1.030 518 W CA -0.829 56.123 57.345 -0.656 0.000 1.239 518 W CB 1.255 30.493 29.460 -0.369 0.000 1.304 518 W HN 0.384 nan 8.180 nan 0.000 0.437 519 R N 4.564 124.764 120.500 -0.500 0.000 2.202 519 R HA 0.460 4.800 4.340 -0.001 0.000 0.334 519 R C -0.654 175.658 176.300 0.019 0.000 1.036 519 R CA -0.233 55.760 56.100 -0.178 0.000 0.878 519 R CB 0.308 30.692 30.300 0.139 0.000 1.067 519 R HN 0.559 nan 8.270 nan 0.000 0.457 520 I N 4.924 125.554 120.570 0.100 0.000 2.388 520 I HA 0.071 4.240 4.170 -0.001 0.000 0.281 520 I C 0.773 177.041 176.117 0.251 0.000 1.046 520 I CA -0.187 61.222 61.300 0.183 0.000 1.187 520 I CB 1.688 39.816 38.000 0.212 0.000 1.351 520 I HN 0.728 nan 8.210 nan 0.000 0.472 521 S N 3.067 118.904 115.700 0.229 0.000 2.524 521 S HA 0.167 4.637 4.470 -0.001 0.000 0.215 521 S C 0.429 175.222 174.600 0.321 0.000 0.986 521 S CA -0.417 57.934 58.200 0.252 0.000 0.911 521 S CB -0.128 63.180 63.200 0.180 0.000 0.805 521 S HN 0.722 nan 8.310 nan 0.000 0.501 522 C N -1.347 118.165 119.300 0.354 0.000 3.311 522 C HA 0.599 5.059 4.460 -0.001 0.000 0.325 522 C C 1.139 176.359 174.990 0.383 0.000 1.352 522 C CA -0.782 58.532 59.018 0.493 0.000 1.308 522 C CB 0.346 28.291 27.740 0.343 0.000 1.619 522 C HN 0.271 nan 8.230 nan 0.000 0.469 523 H N 1.199 120.472 119.070 0.339 0.000 2.321 523 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 523 H C 2.152 177.413 175.328 -0.112 0.000 1.102 523 H CA 3.325 59.268 56.048 -0.175 0.000 1.266 523 H CB -0.443 29.331 29.762 0.020 0.000 1.363 523 H HN 0.946 nan 8.280 nan 0.000 0.492 524 A N 0.700 123.640 122.820 0.200 0.000 1.986 524 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 524 A C 2.189 179.812 177.584 0.064 0.000 1.171 524 A CA 2.001 54.086 52.037 0.080 0.000 0.640 524 A CB -0.357 18.686 19.000 0.073 0.000 0.811 524 A HN 0.461 nan 8.150 nan 0.000 0.451 525 D N -0.324 120.133 120.400 0.095 0.000 2.144 525 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 525 D C 1.910 178.264 176.300 0.091 0.000 0.978 525 D CA 0.681 54.743 54.000 0.105 0.000 0.833 525 D CB -0.394 40.485 40.800 0.132 0.000 0.961 525 D HN 0.419 nan 8.370 nan 0.000 0.470 526 L N 0.984 122.209 121.223 0.004 0.000 2.012 526 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 526 L C 2.198 179.047 176.870 -0.035 0.000 1.073 526 L CA 1.453 56.254 54.840 -0.064 0.000 0.748 526 L CB -0.051 41.775 42.059 -0.389 0.000 0.891 526 L HN -0.033 nan 8.230 nan 0.000 0.431 527 E N -0.058 120.114 120.200 -0.046 0.000 2.110 527 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 527 E C 2.106 178.695 176.600 -0.018 0.000 0.988 527 E CA 1.286 57.626 56.400 -0.100 0.000 0.804 527 E CB -0.157 29.448 29.700 -0.159 0.000 0.745 527 E HN 0.575 nan 8.360 nan 0.000 0.458 528 A N 1.273 124.117 122.820 0.039 0.000 1.898 528 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 528 A C 2.298 179.996 177.584 0.189 0.000 1.181 528 A CA 1.308 53.412 52.037 0.112 0.000 0.620 528 A CB -0.645 18.431 19.000 0.127 0.000 0.819 528 A HN 0.264 nan 8.150 nan 0.000 0.442 529 L N -0.358 120.966 121.223 0.170 0.000 2.012 529 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 529 L C 2.465 179.269 176.870 -0.109 0.000 1.073 529 L CA 2.335 57.159 54.840 -0.027 0.000 0.748 529 L CB -0.460 41.555 42.059 -0.073 0.000 0.891 529 L HN 0.377 nan 8.230 nan 0.000 0.431 530 R N -0.996 119.484 120.500 -0.033 0.000 2.091 530 R HA -0.250 4.090 4.340 -0.001 0.000 0.238 530 R C 2.442 178.723 176.300 -0.032 0.000 1.136 530 R CA 1.979 58.052 56.100 -0.044 0.000 0.959 530 R CB -0.868 29.408 30.300 -0.040 0.000 0.856 530 R HN 0.700 nan 8.270 nan 0.000 0.437 531 H N -0.044 118.985 119.070 -0.069 0.000 2.357 531 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 531 H C 1.611 176.919 175.328 -0.033 0.000 1.082 531 H CA 1.637 57.653 56.048 -0.054 0.000 1.342 531 H CB 0.141 29.874 29.762 -0.049 0.000 1.389 531 H HN 0.310 nan 8.280 nan 0.000 0.511 532 A N 1.277 124.087 122.820 -0.018 0.000 1.933 532 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 532 A C 2.785 180.331 177.584 -0.063 0.000 1.175 532 A CA 1.221 53.262 52.037 0.008 0.000 0.628 532 A CB -0.793 18.294 19.000 0.144 0.000 0.814 532 A HN 0.427 nan 8.150 nan 0.000 0.444 533 L N -0.699 120.439 121.223 -0.142 0.000 2.056 533 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 533 L C 2.639 179.432 176.870 -0.128 0.000 1.078 533 L CA 1.167 55.917 54.840 -0.150 0.000 0.749 533 L CB -0.555 41.385 42.059 -0.198 0.000 0.901 533 L HN 0.337 nan 8.230 nan 0.000 0.433 534 E N 0.403 120.507 120.200 -0.159 0.000 2.097 534 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 534 E C 2.169 178.675 176.600 -0.156 0.000 1.000 534 E CA 1.324 57.629 56.400 -0.159 0.000 0.804 534 E CB -0.206 29.377 29.700 -0.195 0.000 0.740 534 E HN 0.518 nan 8.360 nan 0.000 0.454 535 L N 0.049 121.150 121.223 -0.204 0.000 2.558 535 L HA 0.041 4.381 4.340 -0.001 0.000 0.225 535 L C 0.327 177.183 176.870 -0.024 0.000 1.128 535 L CA 0.272 55.037 54.840 -0.124 0.000 0.868 535 L CB -0.269 41.692 42.059 -0.163 0.000 1.006 535 L HN 0.099 nan 8.230 nan 0.000 0.454 536 E N -2.308 117.880 120.200 -0.019 0.000 3.413 536 E HA -0.340 4.010 4.350 -0.001 0.000 0.300 536 E C 0.725 177.362 176.600 0.062 0.000 0.891 536 E CA 0.738 57.143 56.400 0.009 0.000 1.050 536 E CB -1.898 27.802 29.700 0.000 0.000 1.534 536 E HN 0.575 nan 8.360 nan 0.000 0.436 537 Y N 0.602 120.884 120.300 -0.031 0.000 2.574 537 Y HA 0.181 4.731 4.550 -0.000 0.000 0.294 537 Y C 0.687 176.614 175.900 0.044 0.000 1.142 537 Y CA 1.149 59.264 58.100 0.025 0.000 1.314 537 Y CB 0.322 38.816 38.460 0.058 0.000 0.991 537 Y HN 0.237 nan 8.280 nan 0.000 0.555 538 L N 0.000 121.250 121.223 0.044 0.000 2.949 538 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 538 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 538 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502