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 2hz4_1_A DATA FIRST_RESID 234 DATA SEQUENCE KWEMERTDIT MKHKLXXXXX GEVYEGVWKK YSLTVAVKTL KEDTMEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL LDYLRECNRQ DATA SEQUENCE EVNAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG DATA SEQUENCE LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR DATA SEQUENCE PSFAEIHQAF ETMFQES 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 234 K HA 0.000 nan 4.320 nan 0.000 0.191 234 K C 0.000 176.520 176.600 -0.133 0.000 0.988 234 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 234 K CB 0.000 32.552 32.500 0.086 0.000 1.064 235 W N 0.602 121.929 121.300 0.044 0.000 2.907 235 W HA 0.201 4.861 4.660 -0.000 0.000 0.271 235 W C 0.516 177.080 176.519 0.075 0.000 1.253 235 W CA -0.146 57.237 57.345 0.063 0.000 1.501 235 W CB 0.406 29.890 29.460 0.040 0.000 1.047 235 W HN 0.322 nan 8.180 nan 0.000 0.610 236 E N 1.983 122.352 120.200 0.282 0.000 2.900 236 E HA 0.024 4.373 4.350 -0.001 0.000 0.259 236 E C 0.075 176.767 176.600 0.153 0.000 0.918 236 E CA 0.996 57.500 56.400 0.172 0.000 0.960 236 E CB -0.158 29.617 29.700 0.125 0.000 0.908 236 E HN 0.284 nan 8.360 nan 0.000 0.511 237 M N 0.644 120.322 119.600 0.130 0.000 3.213 237 M HA 0.450 4.929 4.480 -0.001 0.000 0.278 237 M C -0.919 175.417 176.300 0.059 0.000 1.332 237 M CA -0.948 54.427 55.300 0.126 0.000 0.810 237 M CB 1.318 34.035 32.600 0.195 0.000 1.676 237 M HN -0.055 nan 8.290 nan 0.000 0.463 238 E N 0.688 120.916 120.200 0.047 0.000 2.055 238 E HA 0.410 4.759 4.350 -0.001 0.000 0.274 238 E C 0.755 177.333 176.600 -0.037 0.000 0.949 238 E CA -0.110 56.303 56.400 0.021 0.000 0.775 238 E CB 0.821 30.556 29.700 0.059 0.000 1.097 238 E HN 0.711 nan 8.360 nan 0.000 0.404 239 R N 2.480 122.967 120.500 -0.022 0.000 2.261 239 R HA -0.326 4.014 4.340 -0.001 0.000 0.252 239 R C 1.070 177.377 176.300 0.012 0.000 1.116 239 R CA 2.936 59.041 56.100 0.008 0.000 0.942 239 R CB -0.745 29.515 30.300 -0.067 0.000 0.932 239 R HN 0.596 nan 8.270 nan 0.000 0.441 240 T N 0.631 115.183 114.554 -0.004 0.000 2.849 240 T HA -0.106 4.243 4.350 -0.001 0.000 0.270 240 T C 0.927 175.629 174.700 0.003 0.000 1.066 240 T CA 1.421 63.523 62.100 0.004 0.000 1.130 240 T CB -0.329 68.545 68.868 0.010 0.000 0.864 240 T HN 0.409 nan 8.240 nan 0.000 0.481 241 D N 0.707 121.097 120.400 -0.016 0.000 2.351 241 D HA 0.033 4.673 4.640 -0.001 0.000 0.216 241 D C 0.418 176.691 176.300 -0.045 0.000 0.968 241 D CA 0.617 54.624 54.000 0.011 0.000 0.899 241 D CB -0.140 40.692 40.800 0.053 0.000 0.907 241 D HN 0.414 nan 8.370 nan 0.000 0.514 242 I N 0.886 121.392 120.570 -0.106 0.000 2.354 242 I HA 0.052 4.222 4.170 -0.001 0.000 0.286 242 I C 0.107 176.192 176.117 -0.053 0.000 1.007 242 I CA -0.245 60.989 61.300 -0.110 0.000 1.167 242 I CB 1.611 39.481 38.000 -0.217 0.000 1.320 242 I HN -0.376 nan 8.210 nan 0.000 0.458 243 T N 7.686 122.223 114.554 -0.028 0.000 2.784 243 T HA 0.212 4.561 4.350 -0.001 0.000 0.291 243 T C 0.550 175.206 174.700 -0.074 0.000 0.942 243 T CA -0.241 61.839 62.100 -0.033 0.000 1.161 243 T CB 0.053 68.913 68.868 -0.013 0.000 0.885 243 T HN 0.288 nan 8.240 nan 0.000 0.534 244 M N 3.550 123.098 119.600 -0.087 0.000 2.202 244 M HA 0.322 4.802 4.480 -0.001 0.000 0.316 244 M C 1.127 177.378 176.300 -0.082 0.000 1.138 244 M CA 0.289 55.517 55.300 -0.121 0.000 1.151 244 M CB 0.828 33.332 32.600 -0.161 0.000 1.422 244 M HN 0.629 nan 8.290 nan 0.000 0.471 245 K N -0.035 120.310 120.400 -0.091 0.000 2.641 245 K HA 0.180 4.499 4.320 -0.001 0.000 0.222 245 K C -0.560 176.073 176.600 0.056 0.000 1.474 245 K CA 0.130 56.370 56.287 -0.078 0.000 0.873 245 K CB 0.925 33.282 32.500 -0.239 0.000 1.817 245 K HN 0.890 nan 8.250 nan 0.000 0.419 246 H N -0.633 118.537 119.070 0.166 0.000 2.950 246 H HA 0.372 4.927 4.556 -0.001 0.000 0.307 246 H C -1.550 173.798 175.328 0.033 0.000 1.403 246 H CA -1.186 54.960 56.048 0.164 0.000 1.145 246 H CB 0.436 30.235 29.762 0.062 0.000 1.844 246 H HN -0.194 nan 8.280 nan 0.000 0.515 247 K N 0.302 120.727 120.400 0.043 0.000 2.397 247 K HA 0.364 4.684 4.320 -0.001 0.000 0.265 247 K C -0.659 175.920 176.600 -0.035 0.000 0.982 247 K CA -0.184 55.927 56.287 -0.294 0.000 0.931 247 K CB 0.295 32.670 32.500 -0.210 0.000 0.943 247 K HN 0.399 nan 8.250 nan 0.000 0.501 255 E N -0.773 119.540 120.200 0.188 0.000 2.222 255 E HA 0.632 4.981 4.350 -0.001 0.000 0.272 255 E C -0.497 176.207 176.600 0.173 0.000 0.982 255 E CA -0.822 55.658 56.400 0.133 0.000 0.842 255 E CB 2.728 32.509 29.700 0.135 0.000 1.144 255 E HN 0.293 nan 8.360 nan 0.000 0.397 256 V N 2.499 122.404 119.914 -0.015 0.000 2.581 256 V HA 0.391 4.511 4.120 -0.001 0.000 0.303 256 V C -1.143 174.824 176.094 -0.211 0.000 1.041 256 V CA -0.683 61.630 62.300 0.022 0.000 0.907 256 V CB 0.645 32.481 31.823 0.022 0.000 0.994 256 V HN 0.561 nan 8.190 nan 0.000 0.442 257 Y N 0.860 121.152 120.300 -0.012 0.000 2.477 257 Y HA 0.402 4.951 4.550 -0.001 0.000 0.347 257 Y C 0.231 176.052 175.900 -0.131 0.000 0.981 257 Y CA -0.879 57.177 58.100 -0.074 0.000 1.033 257 Y CB 1.669 40.061 38.460 -0.114 0.000 1.245 257 Y HN 0.663 nan 8.280 nan 0.000 0.455 258 E N 1.298 121.421 120.200 -0.128 0.000 2.376 258 E HA 0.447 4.797 4.350 -0.001 0.000 0.266 258 E C -0.235 176.209 176.600 -0.260 0.000 1.009 258 E CA 0.034 56.251 56.400 -0.305 0.000 0.902 258 E CB 0.556 29.906 29.700 -0.583 0.000 0.972 258 E HN 0.876 nan 8.360 nan 0.000 0.439 259 G N 1.731 110.384 108.800 -0.244 0.000 2.658 259 G HA2 0.546 4.505 3.960 -0.001 0.000 0.292 259 G HA3 0.546 4.505 3.960 -0.001 0.000 0.292 259 G C -1.376 173.433 174.900 -0.150 0.000 1.320 259 G CA -0.583 44.406 45.100 -0.185 0.000 0.933 259 G HN 0.422 nan 8.290 nan 0.000 0.476 260 V N 0.338 120.208 119.914 -0.073 0.000 2.482 260 V HA 0.312 4.431 4.120 -0.001 0.000 0.295 260 V C -1.045 175.125 176.094 0.127 0.000 1.026 260 V CA -0.900 61.409 62.300 0.015 0.000 0.856 260 V CB 1.870 33.692 31.823 -0.001 0.000 1.001 260 V HN 0.738 nan 8.190 nan 0.000 0.424 261 W N 5.369 126.685 121.300 0.027 0.000 2.290 261 W HA 0.326 4.986 4.660 0.000 0.000 0.408 261 W C 1.151 177.741 176.519 0.117 0.000 0.966 261 W CA -1.081 56.326 57.345 0.104 0.000 1.579 261 W CB 0.088 29.644 29.460 0.160 0.000 1.662 261 W HN 0.749 nan 8.180 nan 0.000 0.341 262 K N 2.487 123.093 120.400 0.342 0.000 2.090 262 K HA -0.362 3.957 4.320 -0.001 0.000 0.218 262 K C 2.037 178.719 176.600 0.136 0.000 1.055 262 K CA 2.726 59.127 56.287 0.190 0.000 0.941 262 K CB -0.158 32.420 32.500 0.131 0.000 0.722 262 K HN 0.286 nan 8.250 nan 0.000 0.458 263 K N 0.156 120.646 120.400 0.149 0.000 2.089 263 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 263 K C 0.726 177.080 176.600 -0.409 0.000 1.048 263 K CA 1.831 57.993 56.287 -0.209 0.000 0.926 263 K CB -0.020 32.257 32.500 -0.372 0.000 0.714 263 K HN 0.286 nan 8.250 nan 0.000 0.448 264 Y N -0.350 119.900 120.300 -0.082 0.000 2.720 264 Y HA 0.276 4.825 4.550 -0.001 0.000 0.268 264 Y C 0.535 176.404 175.900 -0.052 0.000 1.142 264 Y CA -0.267 57.754 58.100 -0.132 0.000 1.193 264 Y CB 0.682 38.962 38.460 -0.299 0.000 1.176 264 Y HN -0.030 nan 8.280 nan 0.000 0.542 265 S N 0.968 116.729 115.700 0.101 0.000 3.364 265 S HA -0.245 4.224 4.470 -0.001 0.000 0.361 265 S C -0.098 174.552 174.600 0.083 0.000 1.107 265 S CA 0.512 58.758 58.200 0.077 0.000 1.029 265 S CB -1.074 62.151 63.200 0.043 0.000 0.912 265 S HN 0.450 nan 8.310 nan 0.000 0.513 266 L N 1.890 123.189 121.223 0.127 0.000 2.313 266 L HA 0.620 4.959 4.340 -0.001 0.000 0.283 266 L C 0.247 177.171 176.870 0.089 0.000 1.013 266 L CA 0.007 54.909 54.840 0.104 0.000 0.816 266 L CB 1.672 43.792 42.059 0.102 0.000 1.236 266 L HN 0.084 nan 8.230 nan 0.000 0.419 267 T N 4.904 119.471 114.554 0.020 0.000 2.884 267 T HA 0.577 4.926 4.350 -0.001 0.000 0.298 267 T C -0.271 174.418 174.700 -0.019 0.000 0.998 267 T CA -0.001 62.041 62.100 -0.097 0.000 1.124 267 T CB 0.765 69.466 68.868 -0.277 0.000 0.931 267 T HN 0.618 nan 8.240 nan 0.000 0.531 268 V N -0.236 119.634 119.914 -0.075 0.000 3.130 268 V HA 0.976 5.095 4.120 -0.001 0.000 0.310 268 V C -0.437 175.676 176.094 0.033 0.000 1.158 268 V CA -1.691 60.652 62.300 0.072 0.000 1.029 268 V CB 1.666 33.563 31.823 0.123 0.000 1.057 268 V HN 0.969 nan 8.190 nan 0.000 0.436 269 A N 1.476 124.407 122.820 0.185 0.000 2.301 269 A HA 0.825 5.144 4.320 -0.001 0.000 0.312 269 A C -0.493 177.130 177.584 0.065 0.000 1.182 269 A CA -0.598 51.538 52.037 0.165 0.000 0.826 269 A CB 1.138 20.275 19.000 0.228 0.000 1.134 269 A HN 1.413 nan 8.150 nan 0.000 0.501 270 V N 3.420 123.345 119.914 0.018 0.000 2.349 270 V HA 0.271 4.391 4.120 -0.001 0.000 0.284 270 V C 0.187 176.330 176.094 0.082 0.000 1.014 270 V CA -0.672 61.605 62.300 -0.039 0.000 0.826 270 V CB 1.146 32.788 31.823 -0.303 0.000 1.009 270 V HN 0.930 nan 8.190 nan 0.000 0.431 271 K N 2.681 123.165 120.400 0.141 0.000 2.349 271 K HA 0.415 4.735 4.320 -0.001 0.000 0.288 271 K C 0.017 176.873 176.600 0.427 0.000 1.058 271 K CA 0.098 56.537 56.287 0.253 0.000 0.953 271 K CB 0.881 33.495 32.500 0.189 0.000 0.997 271 K HN 0.743 nan 8.250 nan 0.000 0.477 272 T N 3.403 118.213 114.554 0.426 0.000 2.950 272 T HA 0.565 4.915 4.350 -0.001 0.000 0.288 272 T C -1.571 173.233 174.700 0.173 0.000 1.035 272 T CA -0.804 61.523 62.100 0.378 0.000 1.028 272 T CB 0.759 69.793 68.868 0.276 0.000 1.109 272 T HN 0.435 nan 8.240 nan 0.000 0.514 273 L N 3.031 124.183 121.223 -0.118 0.000 2.406 273 L HA 0.521 4.861 4.340 -0.001 0.000 0.272 273 L C -0.644 176.105 176.870 -0.202 0.000 0.980 273 L CA -0.450 54.206 54.840 -0.306 0.000 0.831 273 L CB 1.554 43.120 42.059 -0.822 0.000 1.253 273 L HN 0.577 nan 8.230 nan 0.000 0.406 274 K N 5.119 125.446 120.400 -0.121 0.000 2.351 274 K HA 0.039 4.358 4.320 -0.001 0.000 0.287 274 K C 0.926 177.418 176.600 -0.180 0.000 1.068 274 K CA 0.327 56.542 56.287 -0.120 0.000 0.998 274 K CB 0.407 32.873 32.500 -0.056 0.000 0.968 274 K HN 0.762 nan 8.250 nan 0.000 0.464 275 E N 2.348 122.394 120.200 -0.256 0.000 2.755 275 E HA -0.438 3.911 4.350 -0.001 0.000 0.241 275 E C 0.547 177.006 176.600 -0.234 0.000 0.977 275 E CA 2.483 58.694 56.400 -0.315 0.000 1.398 275 E CB -0.479 29.067 29.700 -0.256 0.000 1.343 275 E HN 0.617 nan 8.360 nan 0.000 0.482 276 D N 1.240 121.552 120.400 -0.147 0.000 2.084 276 D HA -0.049 4.590 4.640 -0.001 0.000 0.196 276 D C 0.525 176.784 176.300 -0.069 0.000 0.985 276 D CA 2.193 56.135 54.000 -0.096 0.000 0.826 276 D CB -0.462 40.297 40.800 -0.068 0.000 0.978 276 D HN 0.535 nan 8.370 nan 0.000 0.456 277 T N -0.137 114.381 114.554 -0.061 0.000 2.738 277 T HA -0.005 4.344 4.350 -0.001 0.000 0.277 277 T C 0.548 175.239 174.700 -0.015 0.000 0.981 277 T CA -0.025 62.056 62.100 -0.031 0.000 1.211 277 T CB -0.014 68.840 68.868 -0.024 0.000 0.932 277 T HN 0.019 nan 8.240 nan 0.000 0.522 278 M N 3.296 122.898 119.600 0.004 0.000 3.596 278 M HA 0.143 4.622 4.480 -0.001 0.000 0.219 278 M C 0.320 176.645 176.300 0.042 0.000 1.471 278 M CA -0.041 55.275 55.300 0.026 0.000 1.644 278 M CB -0.405 32.209 32.600 0.023 0.000 1.083 278 M HN 0.610 nan 8.290 nan 0.000 0.579 279 E N -0.027 120.206 120.200 0.054 0.000 2.349 279 E HA 0.040 4.389 4.350 -0.001 0.000 0.201 279 E C 1.280 177.963 176.600 0.137 0.000 1.087 279 E CA -0.112 56.343 56.400 0.091 0.000 1.128 279 E CB 0.126 29.890 29.700 0.107 0.000 1.188 279 E HN 0.380 nan 8.360 nan 0.000 0.445 280 V N 0.512 120.500 119.914 0.123 0.000 2.295 280 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 280 V C 2.306 178.486 176.094 0.144 0.000 1.049 280 V CA 1.986 64.393 62.300 0.178 0.000 1.024 280 V CB -0.248 31.692 31.823 0.196 0.000 0.648 280 V HN 0.334 nan 8.190 nan 0.000 0.447 281 E N 1.013 121.272 120.200 0.099 0.000 2.035 281 E HA -0.300 4.050 4.350 -0.001 0.000 0.204 281 E C 2.104 178.751 176.600 0.077 0.000 1.025 281 E CA 2.240 58.680 56.400 0.068 0.000 0.835 281 E CB -0.397 29.332 29.700 0.048 0.000 0.764 281 E HN 0.550 nan 8.360 nan 0.000 0.457 282 E N -1.193 119.066 120.200 0.097 0.000 2.274 282 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 282 E C 1.719 178.392 176.600 0.121 0.000 0.996 282 E CA 0.760 57.213 56.400 0.089 0.000 0.840 282 E CB -0.433 29.316 29.700 0.082 0.000 0.772 282 E HN 0.415 nan 8.360 nan 0.000 0.491 283 F N -0.518 119.437 119.950 0.009 0.000 2.262 283 F HA 0.074 4.600 4.527 -0.001 0.000 0.292 283 F C 1.619 177.394 175.800 -0.042 0.000 1.081 283 F CA 0.493 58.497 58.000 0.008 0.000 1.355 283 F CB -0.060 38.975 39.000 0.058 0.000 1.069 283 F HN 0.009 nan 8.300 nan 0.000 0.506 284 L N 0.723 122.046 121.223 0.167 0.000 2.079 284 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 284 L C 2.393 179.219 176.870 -0.073 0.000 1.081 284 L CA 1.473 56.304 54.840 -0.014 0.000 0.752 284 L CB -0.722 41.313 42.059 -0.040 0.000 0.896 284 L HN -0.036 nan 8.230 nan 0.000 0.433 285 K N -0.442 119.934 120.400 -0.040 0.000 2.057 285 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 285 K C 2.045 178.592 176.600 -0.088 0.000 1.049 285 K CA 1.331 57.586 56.287 -0.053 0.000 0.931 285 K CB -0.152 32.333 32.500 -0.026 0.000 0.714 285 K HN 0.436 nan 8.250 nan 0.000 0.440 286 E N 0.426 120.553 120.200 -0.122 0.000 2.038 286 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 286 E C 1.943 178.419 176.600 -0.207 0.000 1.000 286 E CA 1.230 57.538 56.400 -0.153 0.000 0.803 286 E CB -0.043 29.527 29.700 -0.216 0.000 0.750 286 E HN 0.253 nan 8.360 nan 0.000 0.448 287 A N 1.343 123.990 122.820 -0.289 0.000 1.892 287 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 287 A C 2.428 179.841 177.584 -0.285 0.000 1.188 287 A CA 2.441 54.297 52.037 -0.301 0.000 0.631 287 A CB -1.025 17.806 19.000 -0.282 0.000 0.822 287 A HN 0.441 nan 8.150 nan 0.000 0.447 288 A N -0.889 121.809 122.820 -0.205 0.000 1.940 288 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 288 A C 2.269 179.765 177.584 -0.148 0.000 1.176 288 A CA 1.899 53.837 52.037 -0.165 0.000 0.631 288 A CB -0.927 18.016 19.000 -0.095 0.000 0.814 288 A HN 0.410 nan 8.150 nan 0.000 0.446 289 V N -0.049 119.795 119.914 -0.117 0.000 2.244 289 V HA -0.326 3.793 4.120 -0.001 0.000 0.244 289 V C 2.642 178.607 176.094 -0.215 0.000 1.042 289 V CA 2.211 64.479 62.300 -0.053 0.000 1.006 289 V CB -0.702 31.131 31.823 0.016 0.000 0.641 289 V HN 0.576 nan 8.190 nan 0.000 0.446 290 M N -0.594 118.814 119.600 -0.321 0.000 2.108 290 M HA -0.311 4.168 4.480 -0.001 0.000 0.257 290 M C 2.266 178.274 176.300 -0.487 0.000 1.071 290 M CA 2.014 57.044 55.300 -0.449 0.000 1.093 290 M CB -0.714 31.653 32.600 -0.388 0.000 1.345 290 M HN 0.314 nan 8.290 nan 0.000 0.403 291 K N -0.146 119.910 120.400 -0.573 0.000 2.074 291 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 291 K C 1.732 178.195 176.600 -0.228 0.000 1.048 291 K CA 1.166 57.039 56.287 -0.690 0.000 0.926 291 K CB -0.151 31.978 32.500 -0.619 0.000 0.713 291 K HN 0.300 nan 8.250 nan 0.000 0.444 292 E N 0.604 120.709 120.200 -0.159 0.000 2.427 292 E HA -0.014 4.335 4.350 -0.001 0.000 0.196 292 E C 0.886 177.416 176.600 -0.116 0.000 1.028 292 E CA 0.447 56.813 56.400 -0.057 0.000 0.864 292 E CB -0.089 29.631 29.700 0.034 0.000 0.813 292 E HN 0.469 nan 8.360 nan 0.000 0.514 293 I N -2.276 118.164 120.570 -0.218 0.000 2.562 293 I HA 0.551 4.721 4.170 -0.001 0.000 0.301 293 I C -0.389 175.670 176.117 -0.096 0.000 1.003 293 I CA -0.972 60.216 61.300 -0.187 0.000 1.127 293 I CB 2.011 39.742 38.000 -0.447 0.000 1.304 293 I HN -0.326 nan 8.210 nan 0.000 0.446 294 K N 4.456 124.844 120.400 -0.020 0.000 2.582 294 K HA 0.381 4.700 4.320 -0.001 0.000 0.259 294 K C -1.923 174.489 176.600 -0.313 0.000 0.973 294 K CA -0.569 55.657 56.287 -0.103 0.000 0.880 294 K CB 1.271 33.765 32.500 -0.011 0.000 1.310 294 K HN 0.967 nan 8.250 nan 0.000 0.443 295 H N 4.596 123.421 119.070 -0.409 0.000 3.093 295 H HA 0.138 4.693 4.556 -0.001 0.000 0.312 295 H C -2.600 172.561 175.328 -0.278 0.000 1.213 295 H CA -0.918 54.824 56.048 -0.511 0.000 1.366 295 H CB 2.255 31.520 29.762 -0.827 0.000 1.998 295 H HN 0.395 nan 8.280 nan 0.000 0.522 296 P HA 0.010 nan 4.420 nan 0.000 0.234 296 P C -0.097 177.180 177.300 -0.038 0.000 1.167 296 P CA 0.798 63.792 63.100 -0.178 0.000 0.763 296 P CB 0.222 31.786 31.700 -0.226 0.000 0.835 297 N N -0.672 118.116 118.700 0.147 0.000 2.282 297 N HA 0.237 4.976 4.740 -0.001 0.000 0.240 297 N C -0.327 175.196 175.510 0.020 0.000 1.182 297 N CA -0.191 52.897 53.050 0.063 0.000 0.874 297 N CB 0.341 38.852 38.487 0.042 0.000 1.126 297 N HN 0.079 nan 8.380 nan 0.000 0.516 298 L N 1.067 122.318 121.223 0.046 0.000 2.362 298 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 298 L C -0.122 176.800 176.870 0.087 0.000 0.998 298 L CA -1.135 53.758 54.840 0.087 0.000 0.820 298 L CB 2.297 44.356 42.059 0.000 0.000 1.270 298 L HN -0.163 nan 8.230 nan 0.000 0.415 299 V N 2.394 122.415 119.914 0.177 0.000 2.617 299 V HA -0.086 4.033 4.120 -0.001 0.000 0.304 299 V C 0.319 176.466 176.094 0.088 0.000 1.040 299 V CA 0.261 62.637 62.300 0.126 0.000 1.149 299 V CB 0.936 32.855 31.823 0.160 0.000 0.914 299 V HN 0.725 nan 8.190 nan 0.000 0.487 300 Q N 4.264 124.092 119.800 0.047 0.000 2.278 300 Q HA 0.397 4.736 4.340 -0.001 0.000 0.257 300 Q C -0.804 175.227 176.000 0.051 0.000 0.928 300 Q CA -0.553 55.266 55.803 0.027 0.000 0.932 300 Q CB 1.400 30.159 28.738 0.035 0.000 1.221 300 Q HN 0.644 nan 8.270 nan 0.000 0.434 301 L N 5.561 126.786 121.223 0.005 0.000 2.500 301 L HA 0.093 4.432 4.340 -0.001 0.000 0.272 301 L C -0.300 176.705 176.870 0.225 0.000 1.149 301 L CA 0.841 55.691 54.840 0.016 0.000 0.897 301 L CB 0.122 42.038 42.059 -0.239 0.000 1.178 301 L HN 0.987 nan 8.230 nan 0.000 0.473 302 L N 4.734 126.107 121.223 0.250 0.000 2.253 302 L HA 0.442 4.782 4.340 -0.001 0.000 0.205 302 L C 1.110 178.266 176.870 0.476 0.000 1.078 302 L CA 0.507 55.551 54.840 0.341 0.000 0.805 302 L CB -0.389 41.861 42.059 0.317 0.000 0.963 302 L HN 0.820 nan 8.230 nan 0.000 0.459 303 G N -0.645 108.388 108.800 0.387 0.000 2.506 303 G HA2 0.500 4.459 3.960 -0.001 0.000 0.292 303 G HA3 0.500 4.459 3.960 -0.001 0.000 0.292 303 G C -1.834 173.187 174.900 0.202 0.000 1.425 303 G CA 0.023 45.341 45.100 0.364 0.000 0.788 303 G HN -0.106 nan 8.290 nan 0.000 0.490 304 V N -3.845 116.184 119.914 0.192 0.000 3.114 304 V HA 0.800 4.920 4.120 -0.001 0.000 0.308 304 V C -0.634 175.543 176.094 0.138 0.000 1.168 304 V CA -1.170 61.217 62.300 0.146 0.000 1.015 304 V CB 1.487 33.365 31.823 0.091 0.000 1.050 304 V HN 1.286 nan 8.190 nan 0.000 0.433 305 C N 2.092 121.489 119.300 0.162 0.000 2.437 305 C HA 0.707 5.166 4.460 -0.001 0.000 0.307 305 C C 1.156 176.230 174.990 0.140 0.000 1.093 305 C CA 0.331 59.419 59.018 0.117 0.000 1.463 305 C CB -0.237 27.529 27.740 0.043 0.000 1.926 305 C HN 1.128 nan 8.230 nan 0.000 0.420 306 T N -1.751 112.832 114.554 0.048 0.000 3.058 306 T HA 0.100 4.449 4.350 -0.001 0.000 0.278 306 T C 1.534 176.232 174.700 -0.003 0.000 0.974 306 T CA -0.177 61.827 62.100 -0.160 0.000 0.893 306 T CB 0.001 68.705 68.868 -0.273 0.000 1.138 306 T HN 0.470 nan 8.240 nan 0.000 0.529 307 R N 2.132 122.691 120.500 0.099 0.000 2.066 307 R HA 0.136 4.476 4.340 -0.001 0.000 0.232 307 R C 0.277 176.692 176.300 0.193 0.000 1.131 307 R CA 1.109 57.274 56.100 0.109 0.000 0.955 307 R CB -0.171 30.171 30.300 0.070 0.000 0.851 307 R HN 0.685 nan 8.270 nan 0.000 0.432 308 E N 0.667 120.996 120.200 0.215 0.000 2.263 308 E HA 0.363 4.712 4.350 -0.001 0.000 0.268 308 E C -2.656 173.937 176.600 -0.011 0.000 0.884 308 E CA -2.326 54.130 56.400 0.093 0.000 0.766 308 E CB 2.006 31.705 29.700 -0.001 0.000 1.196 308 E HN -0.085 nan 8.360 nan 0.000 0.416 309 P HA 0.016 nan 4.420 nan 0.000 0.273 309 P C -2.321 174.749 177.300 -0.383 0.000 1.258 309 P CA -0.782 61.917 63.100 -0.669 0.000 0.802 309 P CB -0.578 30.642 31.700 -0.800 0.000 1.040 310 P HA -0.108 nan 4.420 nan 0.000 0.257 310 P C -0.624 176.443 177.300 -0.389 0.000 1.144 310 P CA 0.861 63.717 63.100 -0.407 0.000 0.761 310 P CB -0.243 31.284 31.700 -0.289 0.000 0.734 311 F N 3.039 122.841 119.950 -0.246 0.000 2.471 311 F HA 0.206 4.732 4.527 -0.001 0.000 0.353 311 F C 0.835 176.682 175.800 0.078 0.000 1.113 311 F CA 0.295 58.200 58.000 -0.158 0.000 1.262 311 F CB -0.046 38.837 39.000 -0.196 0.000 1.146 311 F HN 0.251 nan 8.300 nan 0.000 0.578 312 Y N 3.060 123.546 120.300 0.310 0.000 2.338 312 Y HA 0.479 5.029 4.550 -0.001 0.000 0.333 312 Y C -0.103 175.951 175.900 0.257 0.000 0.968 312 Y CA -1.838 56.412 58.100 0.250 0.000 1.123 312 Y CB 1.311 39.826 38.460 0.092 0.000 1.165 312 Y HN 0.342 nan 8.280 nan 0.000 0.452 313 I N 5.397 126.211 120.570 0.406 0.000 2.321 313 I HA 0.334 4.504 4.170 -0.001 0.000 0.291 313 I C -0.676 175.499 176.117 0.095 0.000 0.998 313 I CA -0.549 60.833 61.300 0.136 0.000 1.227 313 I CB 0.915 38.869 38.000 -0.077 0.000 1.368 313 I HN 0.349 nan 8.210 nan 0.000 0.466 314 I N 6.126 126.739 120.570 0.072 0.000 2.354 314 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 314 I C 0.460 176.637 176.117 0.100 0.000 0.989 314 I CA 0.011 61.345 61.300 0.058 0.000 1.188 314 I CB 1.760 39.772 38.000 0.021 0.000 1.342 314 I HN 0.586 nan 8.210 nan 0.000 0.457 315 T N 1.164 115.781 114.554 0.106 0.000 2.864 315 T HA 0.570 4.919 4.350 -0.001 0.000 0.289 315 T C -0.483 174.305 174.700 0.147 0.000 1.082 315 T CA -1.067 61.104 62.100 0.118 0.000 1.009 315 T CB 1.404 70.326 68.868 0.091 0.000 1.234 315 T HN 0.633 nan 8.240 nan 0.000 0.526 316 E N 0.623 120.902 120.200 0.130 0.000 2.415 316 E HA 0.274 4.624 4.350 -0.001 0.000 0.262 316 E C -1.134 175.572 176.600 0.175 0.000 1.038 316 E CA -0.762 55.721 56.400 0.137 0.000 0.921 316 E CB 0.339 30.088 29.700 0.083 0.000 0.950 316 E HN 0.499 nan 8.360 nan 0.000 0.438 317 F N 3.069 123.032 119.950 0.022 0.000 2.379 317 F HA 0.317 4.844 4.527 -0.001 0.000 0.332 317 F C -0.350 175.448 175.800 -0.004 0.000 1.096 317 F CA -1.025 56.980 58.000 0.007 0.000 1.105 317 F CB 1.302 40.305 39.000 0.004 0.000 1.189 317 F HN 0.396 nan 8.300 nan 0.000 0.515 318 M N 5.991 125.117 119.600 -0.789 0.000 1.987 318 M HA 0.145 4.625 4.480 -0.001 0.000 0.298 318 M C 0.880 176.672 176.300 -0.847 0.000 0.892 318 M CA -0.272 54.688 55.300 -0.567 0.000 0.885 318 M CB 0.586 32.994 32.600 -0.320 0.000 1.469 318 M HN 0.662 nan 8.290 nan 0.000 0.389 319 T N 0.592 114.729 114.554 -0.696 0.000 2.714 319 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 319 T C 1.066 175.443 174.700 -0.538 0.000 1.036 319 T CA 2.175 63.929 62.100 -0.576 0.000 1.148 319 T CB -0.259 68.328 68.868 -0.468 0.000 0.856 319 T HN 0.524 nan 8.240 nan 0.000 0.462 320 Y N 0.943 121.139 120.300 -0.173 0.000 2.457 320 Y HA 0.409 4.958 4.550 -0.001 0.000 0.263 320 Y C 1.824 177.685 175.900 -0.064 0.000 1.164 320 Y CA -0.179 57.885 58.100 -0.060 0.000 1.274 320 Y CB -0.327 38.091 38.460 -0.070 0.000 1.097 320 Y HN 0.419 nan 8.280 nan 0.000 0.523 321 G N 1.521 110.282 108.800 -0.066 0.000 2.552 321 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.265 321 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.265 321 G C -0.168 174.721 174.900 -0.019 0.000 1.234 321 G CA -0.154 44.915 45.100 -0.052 0.000 0.944 321 G HN 0.653 nan 8.290 nan 0.000 0.568 322 N N 0.151 118.862 118.700 0.019 0.000 2.497 322 N HA 0.396 5.136 4.740 -0.001 0.000 0.271 322 N C 1.325 176.875 175.510 0.067 0.000 1.142 322 N CA 0.073 53.131 53.050 0.013 0.000 0.965 322 N CB 1.349 39.842 38.487 0.009 0.000 1.077 322 N HN 0.940 nan 8.380 nan 0.000 0.462 323 L N 2.858 124.098 121.223 0.029 0.000 2.127 323 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 323 L C 1.629 178.580 176.870 0.135 0.000 1.089 323 L CA 1.399 56.284 54.840 0.075 0.000 0.757 323 L CB -0.802 41.255 42.059 -0.003 0.000 0.899 323 L HN 0.861 nan 8.230 nan 0.000 0.434 324 L N -0.636 120.647 121.223 0.099 0.000 2.027 324 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 324 L C 2.000 178.942 176.870 0.120 0.000 1.074 324 L CA 1.929 56.836 54.840 0.111 0.000 0.745 324 L CB -0.908 41.213 42.059 0.103 0.000 0.898 324 L HN 0.304 nan 8.230 nan 0.000 0.433 325 D N -1.883 118.589 120.400 0.119 0.000 2.224 325 D HA -0.196 4.443 4.640 -0.001 0.000 0.205 325 D C 1.922 178.305 176.300 0.137 0.000 0.965 325 D CA 1.089 55.157 54.000 0.112 0.000 0.852 325 D CB -0.185 40.674 40.800 0.098 0.000 0.947 325 D HN 0.436 nan 8.370 nan 0.000 0.494 326 Y N 1.836 122.169 120.300 0.055 0.000 2.089 326 Y HA -0.191 4.358 4.550 -0.001 0.000 0.282 326 Y C 2.260 178.196 175.900 0.059 0.000 1.139 326 Y CA 1.420 59.555 58.100 0.058 0.000 1.123 326 Y CB -0.553 37.935 38.460 0.047 0.000 0.980 326 Y HN -0.142 nan 8.280 nan 0.000 0.493 327 L N -0.112 121.184 121.223 0.122 0.000 2.043 327 L HA -0.301 4.038 4.340 -0.001 0.000 0.212 327 L C 2.650 179.572 176.870 0.087 0.000 1.075 327 L CA 1.863 56.759 54.840 0.092 0.000 0.752 327 L CB -0.543 41.587 42.059 0.118 0.000 0.891 327 L HN 0.190 nan 8.230 nan 0.000 0.432 328 R N -0.240 120.300 120.500 0.067 0.000 2.096 328 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 328 R C 2.008 178.298 176.300 -0.017 0.000 1.127 328 R CA 1.379 57.507 56.100 0.046 0.000 0.968 328 R CB -0.084 30.251 30.300 0.058 0.000 0.861 328 R HN 0.372 nan 8.270 nan 0.000 0.440 329 E N -0.446 119.725 120.200 -0.048 0.000 2.447 329 E HA -0.020 4.330 4.350 -0.001 0.000 0.195 329 E C 0.363 176.883 176.600 -0.133 0.000 1.028 329 E CA 0.054 56.414 56.400 -0.067 0.000 0.876 329 E CB 0.319 30.002 29.700 -0.027 0.000 0.885 329 E HN 0.382 nan 8.360 nan 0.000 0.500 330 C N 0.966 120.133 119.300 -0.222 0.000 2.520 330 C HA 0.319 4.779 4.460 -0.001 0.000 0.376 330 C C 0.631 175.506 174.990 -0.191 0.000 1.268 330 C CA -1.573 57.277 59.018 -0.280 0.000 2.414 330 C CB 0.292 27.755 27.740 -0.462 0.000 2.521 330 C HN 0.200 nan 8.230 nan 0.000 0.618 331 N N 1.787 120.395 118.700 -0.153 0.000 2.416 331 N HA 0.094 4.833 4.740 -0.001 0.000 0.265 331 N C 0.957 176.396 175.510 -0.118 0.000 1.195 331 N CA 0.195 53.175 53.050 -0.118 0.000 0.943 331 N CB 0.269 38.715 38.487 -0.068 0.000 1.115 331 N HN 0.753 nan 8.380 nan 0.000 0.481 332 R N 1.943 122.343 120.500 -0.166 0.000 2.275 332 R HA -0.002 4.338 4.340 -0.001 0.000 0.199 332 R C 1.258 177.522 176.300 -0.060 0.000 0.989 332 R CA 0.390 56.392 56.100 -0.163 0.000 1.016 332 R CB 0.259 30.300 30.300 -0.431 0.000 0.918 332 R HN 0.587 nan 8.270 nan 0.000 0.473 333 Q N 0.945 120.712 119.800 -0.056 0.000 2.079 333 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 333 Q C 1.693 177.699 176.000 0.010 0.000 0.974 333 Q CA 1.412 57.203 55.803 -0.019 0.000 0.840 333 Q CB -0.164 28.561 28.738 -0.021 0.000 0.898 333 Q HN 0.482 nan 8.270 nan 0.000 0.430 334 E N 0.442 120.650 120.200 0.013 0.000 2.033 334 E HA -0.037 4.312 4.350 -0.001 0.000 0.189 334 E C 0.037 176.660 176.600 0.039 0.000 0.979 334 E CA 0.401 56.833 56.400 0.053 0.000 0.802 334 E CB 0.534 30.276 29.700 0.070 0.000 0.763 334 E HN 0.040 nan 8.360 nan 0.000 0.449 335 V N 4.396 124.302 119.914 -0.013 0.000 2.153 335 V HA 0.029 4.149 4.120 -0.001 0.000 0.250 335 V C -0.055 176.086 176.094 0.078 0.000 1.334 335 V CA -0.406 61.859 62.300 -0.059 0.000 1.249 335 V CB -0.838 30.961 31.823 -0.039 0.000 1.371 335 V HN 0.287 nan 8.190 nan 0.000 0.498 336 N N 3.279 122.013 118.700 0.058 0.000 2.530 336 N HA 0.493 5.233 4.740 -0.001 0.000 0.283 336 N C 1.285 176.852 175.510 0.094 0.000 1.238 336 N CA -0.158 52.949 53.050 0.095 0.000 0.971 336 N CB 1.351 39.876 38.487 0.063 0.000 1.195 336 N HN 0.176 nan 8.380 nan 0.000 0.583 337 A N 0.144 123.019 122.820 0.092 0.000 1.896 337 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 337 A C 2.140 179.782 177.584 0.096 0.000 1.206 337 A CA 2.760 54.843 52.037 0.076 0.000 0.647 337 A CB -1.284 17.753 19.000 0.062 0.000 0.828 337 A HN 0.574 nan 8.150 nan 0.000 0.455 338 V N -0.491 119.492 119.914 0.116 0.000 2.427 338 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 338 V C 2.419 178.666 176.094 0.255 0.000 1.051 338 V CA 2.239 64.653 62.300 0.191 0.000 1.048 338 V CB -0.394 31.516 31.823 0.145 0.000 0.666 338 V HN 0.347 nan 8.190 nan 0.000 0.456 339 V N 0.432 120.447 119.914 0.167 0.000 2.287 339 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 339 V C 2.448 178.602 176.094 0.099 0.000 1.053 339 V CA 2.560 64.947 62.300 0.145 0.000 1.027 339 V CB -0.659 31.151 31.823 -0.022 0.000 0.646 339 V HN 0.546 nan 8.190 nan 0.000 0.447 340 L N -1.022 120.219 121.223 0.030 0.000 2.081 340 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 340 L C 2.474 179.357 176.870 0.022 0.000 1.080 340 L CA 1.241 56.059 54.840 -0.037 0.000 0.754 340 L CB -0.700 41.294 42.059 -0.109 0.000 0.893 340 L HN 0.330 nan 8.230 nan 0.000 0.433 341 L N -1.205 120.098 121.223 0.133 0.000 2.109 341 L HA -0.216 4.124 4.340 -0.001 0.000 0.207 341 L C 2.409 179.301 176.870 0.037 0.000 1.086 341 L CA 1.594 56.571 54.840 0.228 0.000 0.760 341 L CB -0.831 41.458 42.059 0.382 0.000 0.910 341 L HN 0.170 nan 8.230 nan 0.000 0.437 342 Y N -0.451 119.683 120.300 -0.277 0.000 2.224 342 Y HA -0.238 4.311 4.550 -0.001 0.000 0.289 342 Y C 2.384 178.073 175.900 -0.351 0.000 1.146 342 Y CA 1.584 59.300 58.100 -0.640 0.000 1.182 342 Y CB -0.295 37.943 38.460 -0.369 0.000 0.983 342 Y HN 0.186 nan 8.280 nan 0.000 0.524 343 M N -0.778 118.691 119.600 -0.218 0.000 2.077 343 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 343 M C 2.507 178.650 176.300 -0.262 0.000 1.070 343 M CA 1.726 56.859 55.300 -0.278 0.000 1.125 343 M CB -0.791 31.701 32.600 -0.181 0.000 1.339 343 M HN 0.279 nan 8.290 nan 0.000 0.409 344 A N 0.194 122.863 122.820 -0.253 0.000 1.948 344 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 344 A C 2.202 179.471 177.584 -0.525 0.000 1.177 344 A CA 2.408 54.212 52.037 -0.387 0.000 0.636 344 A CB -1.222 17.465 19.000 -0.522 0.000 0.815 344 A HN 0.512 nan 8.150 nan 0.000 0.449 345 T N -0.196 114.104 114.554 -0.423 0.000 2.777 345 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 345 T C 2.064 176.708 174.700 -0.093 0.000 1.040 345 T CA 1.588 63.571 62.100 -0.194 0.000 1.141 345 T CB -0.249 68.550 68.868 -0.116 0.000 0.868 345 T HN 0.637 nan 8.240 nan 0.000 0.444 346 Q N 0.362 120.031 119.800 -0.218 0.000 2.061 346 Q HA -0.043 4.296 4.340 -0.001 0.000 0.204 346 Q C 2.358 178.236 176.000 -0.203 0.000 0.984 346 Q CA 1.395 57.066 55.803 -0.220 0.000 0.846 346 Q CB -0.398 28.114 28.738 -0.376 0.000 0.902 346 Q HN 0.503 nan 8.270 nan 0.000 0.421 347 I N 0.803 121.263 120.570 -0.184 0.000 2.226 347 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 347 I C 2.546 178.530 176.117 -0.222 0.000 1.100 347 I CA 1.238 62.459 61.300 -0.131 0.000 1.374 347 I CB -0.393 37.622 38.000 0.026 0.000 1.057 347 I HN 0.228 nan 8.210 nan 0.000 0.413 348 S N -0.342 115.207 115.700 -0.253 0.000 2.370 348 S HA -0.246 4.223 4.470 -0.001 0.000 0.226 348 S C 2.139 176.456 174.600 -0.472 0.000 1.033 348 S CA 1.597 59.570 58.200 -0.378 0.000 1.011 348 S CB -0.801 62.290 63.200 -0.180 0.000 0.852 348 S HN 0.427 nan 8.310 nan 0.000 0.457 349 S N 2.241 117.569 115.700 -0.620 0.000 2.365 349 S HA -0.093 4.377 4.470 -0.001 0.000 0.225 349 S C 2.148 176.432 174.600 -0.528 0.000 1.039 349 S CA 1.413 59.148 58.200 -0.775 0.000 1.033 349 S CB -0.974 61.984 63.200 -0.403 0.000 0.887 349 S HN 0.787 nan 8.310 nan 0.000 0.447 350 A N 0.960 123.437 122.820 -0.572 0.000 2.019 350 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 350 A C 2.147 179.445 177.584 -0.477 0.000 1.164 350 A CA 1.431 53.017 52.037 -0.751 0.000 0.644 350 A CB -0.402 18.302 19.000 -0.494 0.000 0.805 350 A HN 0.552 nan 8.150 nan 0.000 0.449 351 M N -1.187 118.091 119.600 -0.536 0.000 2.394 351 M HA 0.018 4.497 4.480 -0.001 0.000 0.266 351 M C 1.941 177.916 176.300 -0.541 0.000 1.098 351 M CA 1.196 56.039 55.300 -0.761 0.000 1.149 351 M CB -1.102 30.584 32.600 -1.524 0.000 1.369 351 M HN 0.691 nan 8.290 nan 0.000 0.450 352 E N -0.120 119.903 120.200 -0.295 0.000 2.118 352 E HA -0.257 4.093 4.350 -0.001 0.000 0.195 352 E C 1.993 178.574 176.600 -0.031 0.000 0.992 352 E CA 1.328 57.700 56.400 -0.045 0.000 0.804 352 E CB -0.144 29.555 29.700 -0.001 0.000 0.741 352 E HN 0.457 nan 8.360 nan 0.000 0.458 353 Y N 0.745 120.911 120.300 -0.223 0.000 2.114 353 Y HA -0.233 4.316 4.550 -0.001 0.000 0.284 353 Y C 1.952 177.764 175.900 -0.147 0.000 1.143 353 Y CA 1.474 59.469 58.100 -0.176 0.000 1.135 353 Y CB -0.428 37.854 38.460 -0.295 0.000 0.980 353 Y HN 0.066 nan 8.280 nan 0.000 0.499 354 L N 1.164 122.256 121.223 -0.218 0.000 2.042 354 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 354 L C 2.552 179.394 176.870 -0.046 0.000 1.076 354 L CA 2.217 56.940 54.840 -0.195 0.000 0.749 354 L CB -1.353 40.648 42.059 -0.098 0.000 0.893 354 L HN 0.452 nan 8.230 nan 0.000 0.432 355 E N -0.572 119.611 120.200 -0.029 0.000 2.160 355 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 355 E C 2.173 178.797 176.600 0.040 0.000 0.991 355 E CA 1.124 57.569 56.400 0.074 0.000 0.810 355 E CB 0.107 29.909 29.700 0.169 0.000 0.742 355 E HN 0.397 nan 8.360 nan 0.000 0.466 356 K N 0.330 120.713 120.400 -0.027 0.000 2.062 356 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 356 K C 1.897 178.471 176.600 -0.044 0.000 1.051 356 K CA 0.905 57.172 56.287 -0.034 0.000 0.941 356 K CB 0.108 32.577 32.500 -0.052 0.000 0.719 356 K HN 0.025 nan 8.250 nan 0.000 0.440 357 K N 0.609 120.949 120.400 -0.100 0.000 2.555 357 K HA -0.067 4.253 4.320 -0.001 0.000 0.193 357 K C 0.284 176.988 176.600 0.173 0.000 1.032 357 K CA 0.287 56.591 56.287 0.029 0.000 1.004 357 K CB -0.140 32.333 32.500 -0.046 0.000 0.804 357 K HN 0.158 nan 8.250 nan 0.000 0.496 358 N N -0.080 118.685 118.700 0.109 0.000 2.747 358 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 358 N C -1.215 174.289 175.510 -0.009 0.000 1.107 358 N CA 0.355 53.436 53.050 0.051 0.000 0.707 358 N CB -1.407 37.072 38.487 -0.014 0.000 1.054 358 N HN 0.045 nan 8.380 nan 0.000 0.555 359 F N 0.785 120.704 119.950 -0.052 0.000 2.379 359 F HA 0.480 5.007 4.527 -0.001 0.000 0.332 359 F C 1.288 177.093 175.800 0.008 0.000 1.096 359 F CA -0.732 57.245 58.000 -0.039 0.000 1.105 359 F CB 0.718 39.677 39.000 -0.068 0.000 1.189 359 F HN 0.070 nan 8.300 nan 0.000 0.515 360 I N 0.147 120.797 120.570 0.133 0.000 2.460 360 I HA 0.343 4.512 4.170 -0.001 0.000 0.298 360 I C 0.830 177.044 176.117 0.163 0.000 0.989 360 I CA -0.640 60.750 61.300 0.150 0.000 1.173 360 I CB 1.716 39.776 38.000 0.099 0.000 1.338 360 I HN 0.662 nan 8.210 nan 0.000 0.456 361 H N 5.351 124.483 119.070 0.104 0.000 2.363 361 H HA 0.012 4.567 4.556 -0.001 0.000 0.301 361 H C 1.110 176.439 175.328 0.003 0.000 1.074 361 H CA 1.665 57.759 56.048 0.076 0.000 1.354 361 H CB 0.376 30.166 29.762 0.047 0.000 1.397 361 H HN 0.824 nan 8.280 nan 0.000 0.516 362 R N 0.187 120.755 120.500 0.114 0.000 3.977 362 R HA -0.191 4.149 4.340 -0.001 0.000 0.428 362 R C -0.861 175.458 176.300 0.032 0.000 1.079 362 R CA 1.272 57.377 56.100 0.008 0.000 1.269 362 R CB -1.208 28.925 30.300 -0.278 0.000 1.856 362 R HN 0.441 nan 8.270 nan 0.000 0.551 363 D N 0.103 120.611 120.400 0.180 0.000 3.060 363 D HA 0.156 4.796 4.640 -0.001 0.000 0.326 363 D C -1.327 175.149 176.300 0.294 0.000 1.253 363 D CA -0.385 53.713 54.000 0.164 0.000 0.737 363 D CB 0.299 41.086 40.800 -0.021 0.000 1.260 363 D HN 0.074 nan 8.370 nan 0.000 0.542 364 L N 1.701 123.079 121.223 0.257 0.000 2.290 364 L HA 0.797 5.136 4.340 -0.001 0.000 0.284 364 L C -0.478 176.432 176.870 0.066 0.000 1.078 364 L CA 0.186 55.056 54.840 0.051 0.000 0.815 364 L CB 0.768 42.916 42.059 0.147 0.000 1.162 364 L HN 0.321 nan 8.230 nan 0.000 0.435 365 A N 3.644 126.444 122.820 -0.033 0.000 2.569 365 A HA 0.634 4.953 4.320 -0.001 0.000 0.292 365 A C 0.414 177.991 177.584 -0.011 0.000 1.032 365 A CA -0.122 51.909 52.037 -0.010 0.000 0.669 365 A CB 0.026 18.767 19.000 -0.432 0.000 1.290 365 A HN 0.975 nan 8.150 nan 0.000 0.422 366 A N 1.260 124.135 122.820 0.091 0.000 1.873 366 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 366 A C 2.031 179.620 177.584 0.008 0.000 1.193 366 A CA 2.477 54.549 52.037 0.059 0.000 0.629 366 A CB -0.803 18.275 19.000 0.129 0.000 0.826 366 A HN 1.418 nan 8.150 nan 0.000 0.447 367 R N -0.760 119.735 120.500 -0.008 0.000 2.170 367 R HA -0.140 4.199 4.340 -0.001 0.000 0.242 367 R C 0.613 176.872 176.300 -0.069 0.000 1.145 367 R CA 1.808 57.886 56.100 -0.038 0.000 0.984 367 R CB -0.631 29.629 30.300 -0.067 0.000 0.869 367 R HN 0.416 nan 8.270 nan 0.000 0.455 368 N N -0.086 118.554 118.700 -0.099 0.000 2.322 368 N HA 0.089 4.828 4.740 -0.001 0.000 0.194 368 N C -0.717 174.704 175.510 -0.148 0.000 1.126 368 N CA 0.072 53.050 53.050 -0.121 0.000 0.845 368 N CB 0.353 38.773 38.487 -0.111 0.000 0.976 368 N HN 0.168 nan 8.380 nan 0.000 0.475 369 C N 1.098 120.328 119.300 -0.117 0.000 2.355 369 C HA 0.575 5.034 4.460 -0.001 0.000 0.332 369 C C 0.368 175.295 174.990 -0.105 0.000 1.255 369 C CA -0.867 58.078 59.018 -0.122 0.000 1.792 369 C CB 0.563 28.238 27.740 -0.108 0.000 2.300 369 C HN 0.198 nan 8.230 nan 0.000 0.515 370 L N 2.812 123.963 121.223 -0.120 0.000 2.333 370 L HA 0.822 5.162 4.340 -0.001 0.000 0.269 370 L C -0.666 176.111 176.870 -0.156 0.000 1.010 370 L CA -0.599 54.166 54.840 -0.125 0.000 0.818 370 L CB 1.717 43.702 42.059 -0.124 0.000 1.306 370 L HN 0.346 nan 8.230 nan 0.000 0.430 371 V N 0.442 120.248 119.914 -0.180 0.000 2.604 371 V HA 0.778 4.898 4.120 -0.001 0.000 0.305 371 V C 0.324 176.343 176.094 -0.125 0.000 1.043 371 V CA -0.474 61.688 62.300 -0.229 0.000 0.888 371 V CB 1.518 33.049 31.823 -0.488 0.000 0.995 371 V HN 0.891 nan 8.190 nan 0.000 0.429 372 G N 1.471 110.219 108.800 -0.086 0.000 3.075 372 G HA2 0.568 4.527 3.960 -0.001 0.000 0.253 372 G HA3 0.568 4.527 3.960 -0.001 0.000 0.253 372 G C -0.623 174.338 174.900 0.101 0.000 1.353 372 G CA -0.579 44.533 45.100 0.020 0.000 1.051 372 G HN 0.540 nan 8.290 nan 0.000 0.553 373 E N 1.210 121.487 120.200 0.129 0.000 2.413 373 E HA 0.012 4.361 4.350 -0.001 0.000 0.263 373 E C 0.017 176.588 176.600 -0.049 0.000 1.015 373 E CA 0.185 56.642 56.400 0.094 0.000 0.916 373 E CB 0.315 30.076 29.700 0.102 0.000 0.947 373 E HN 0.534 nan 8.360 nan 0.000 0.440 374 N N 2.333 120.917 118.700 -0.192 0.000 2.754 374 N HA -0.234 4.505 4.740 -0.001 0.000 0.248 374 N C -0.688 174.733 175.510 -0.148 0.000 1.093 374 N CA 0.982 53.893 53.050 -0.232 0.000 0.699 374 N CB -1.907 36.559 38.487 -0.035 0.000 1.016 374 N HN 0.731 nan 8.380 nan 0.000 0.552 375 H N -2.149 116.922 119.070 0.002 0.000 2.741 375 H HA -0.161 4.395 4.556 -0.001 0.000 0.305 375 H C 0.633 175.883 175.328 -0.129 0.000 1.169 375 H CA 0.638 56.654 56.048 -0.054 0.000 1.144 375 H CB -1.166 28.641 29.762 0.076 0.000 1.397 375 H HN 0.455 nan 8.280 nan 0.000 0.409 376 L N 1.193 122.381 121.223 -0.058 0.000 2.453 376 L HA 0.282 4.621 4.340 -0.001 0.000 0.272 376 L C 0.200 176.957 176.870 -0.188 0.000 1.182 376 L CA 0.050 54.809 54.840 -0.134 0.000 0.858 376 L CB 0.565 42.581 42.059 -0.072 0.000 1.120 376 L HN 0.080 nan 8.230 nan 0.000 0.474 377 V N 4.846 124.616 119.914 -0.239 0.000 2.709 377 V HA 0.494 4.614 4.120 -0.001 0.000 0.308 377 V C -0.640 175.352 176.094 -0.171 0.000 1.062 377 V CA -0.899 61.274 62.300 -0.212 0.000 0.901 377 V CB 2.266 33.949 31.823 -0.235 0.000 1.003 377 V HN 0.715 nan 8.190 nan 0.000 0.425 378 K N 2.357 122.677 120.400 -0.133 0.000 2.469 378 K HA 0.742 5.061 4.320 -0.001 0.000 0.254 378 K C -1.397 175.146 176.600 -0.095 0.000 0.939 378 K CA -0.876 55.357 56.287 -0.091 0.000 0.812 378 K CB 2.833 35.304 32.500 -0.048 0.000 1.301 378 K HN 0.394 nan 8.250 nan 0.000 0.433 379 V N 1.551 121.420 119.914 -0.075 0.000 2.649 379 V HA 0.603 4.723 4.120 -0.001 0.000 0.292 379 V C 0.105 176.129 176.094 -0.116 0.000 1.055 379 V CA -0.282 61.936 62.300 -0.137 0.000 1.023 379 V CB 0.977 32.708 31.823 -0.154 0.000 0.992 379 V HN 0.975 nan 8.190 nan 0.000 0.480 380 A N 2.611 125.197 122.820 -0.391 0.000 2.524 380 A HA 0.751 5.071 4.320 -0.001 0.000 0.289 380 A C -0.243 176.861 177.584 -0.801 0.000 1.248 380 A CA -0.249 51.463 52.037 -0.541 0.000 0.712 380 A CB 1.078 19.950 19.000 -0.213 0.000 1.312 380 A HN 0.919 nan 8.150 nan 0.000 0.441 381 D N -1.666 118.377 120.400 -0.594 0.000 3.187 381 D HA -0.141 4.498 4.640 -0.001 0.000 0.244 381 D C -0.641 175.344 176.300 -0.525 0.000 1.114 381 D CA 0.681 54.452 54.000 -0.382 0.000 0.920 381 D CB -1.419 39.255 40.800 -0.210 0.000 0.970 381 D HN 0.431 nan 8.370 nan 0.000 0.418 382 F N 0.117 120.000 119.950 -0.112 0.000 2.692 382 F HA 0.332 4.859 4.527 -0.001 0.000 0.303 382 F C 2.396 178.070 175.800 -0.210 0.000 1.114 382 F CA 0.228 58.115 58.000 -0.188 0.000 1.361 382 F CB 0.196 39.125 39.000 -0.118 0.000 1.063 382 F HN 0.345 nan 8.300 nan 0.000 0.550 383 G N 0.849 109.592 108.800 -0.095 0.000 2.513 383 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.219 383 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.219 383 G C 1.482 176.309 174.900 -0.122 0.000 1.160 383 G CA 0.848 45.892 45.100 -0.093 0.000 0.767 383 G HN 0.407 nan 8.290 nan 0.000 0.571 384 L N 1.246 122.350 121.223 -0.197 0.000 2.611 384 L HA 0.205 4.544 4.340 -0.001 0.000 0.229 384 L C 0.431 177.131 176.870 -0.284 0.000 1.137 384 L CA -0.340 54.352 54.840 -0.246 0.000 0.901 384 L CB 0.101 41.998 42.059 -0.270 0.000 1.098 384 L HN 0.014 nan 8.230 nan 0.000 0.456 385 S N 1.207 116.793 115.700 -0.191 0.000 2.523 385 S HA 0.420 4.889 4.470 -0.001 0.000 0.275 385 S C 0.175 174.726 174.600 -0.082 0.000 1.281 385 S CA -0.533 57.619 58.200 -0.081 0.000 1.050 385 S CB 1.025 64.306 63.200 0.134 0.000 0.937 385 S HN 0.200 nan 8.310 nan 0.000 0.492 386 R N 1.433 121.843 120.500 -0.150 0.000 2.803 386 R HA 0.436 4.776 4.340 -0.001 0.000 0.276 386 R C -0.895 175.139 176.300 -0.442 0.000 0.978 386 R CA -0.883 55.075 56.100 -0.237 0.000 0.939 386 R CB 1.728 31.856 30.300 -0.286 0.000 1.179 386 R HN 0.601 nan 8.270 nan 0.000 0.472 387 L N 2.884 123.702 121.223 -0.674 0.000 2.260 387 L HA 0.397 4.737 4.340 -0.001 0.000 0.289 387 L C -0.285 176.340 176.870 -0.407 0.000 1.057 387 L CA -0.138 54.118 54.840 -0.972 0.000 0.811 387 L CB 0.562 41.981 42.059 -1.067 0.000 1.184 387 L HN 0.467 nan 8.230 nan 0.000 0.429 388 M N 4.085 123.521 119.600 -0.273 0.000 2.211 388 M HA 0.258 4.738 4.480 -0.001 0.000 0.356 388 M C 0.019 176.267 176.300 -0.087 0.000 1.216 388 M CA -0.211 55.031 55.300 -0.096 0.000 1.134 388 M CB 1.080 33.672 32.600 -0.014 0.000 1.564 388 M HN 0.568 nan 8.290 nan 0.000 0.463 389 T N 2.464 116.990 114.554 -0.048 0.000 2.817 389 T HA 0.545 4.894 4.350 -0.001 0.000 0.293 389 T C 0.534 175.229 174.700 -0.009 0.000 0.964 389 T CA 0.202 62.284 62.100 -0.031 0.000 1.085 389 T CB 1.126 69.978 68.868 -0.027 0.000 0.921 389 T HN 0.996 nan 8.240 nan 0.000 0.502 390 G N 2.914 111.711 108.800 -0.005 0.000 2.804 390 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.230 390 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.230 390 G C -0.011 174.901 174.900 0.020 0.000 1.386 390 G CA -0.426 44.678 45.100 0.007 0.000 0.875 390 G HN 0.702 nan 8.290 nan 0.000 0.557 391 D N 0.388 120.805 120.400 0.028 0.000 2.325 391 D HA 0.259 4.899 4.640 -0.001 0.000 0.225 391 D C 0.624 176.964 176.300 0.066 0.000 1.096 391 D CA 1.279 55.305 54.000 0.043 0.000 0.844 391 D CB 0.199 41.019 40.800 0.034 0.000 0.925 391 D HN 0.408 nan 8.370 nan 0.000 0.513 392 T N 0.406 115.006 114.554 0.078 0.000 3.578 392 T HA 0.061 4.410 4.350 -0.001 0.000 0.329 392 T C -1.150 173.634 174.700 0.140 0.000 0.913 392 T CA -0.601 61.561 62.100 0.103 0.000 1.029 392 T CB 1.032 69.930 68.868 0.051 0.000 1.045 392 T HN -0.052 nan 8.240 nan 0.000 0.460 393 Y N 2.785 123.138 120.300 0.089 0.000 2.313 393 Y HA 0.556 5.106 4.550 -0.001 0.000 0.332 393 Y C 0.048 176.055 175.900 0.178 0.000 1.071 393 Y CA -0.193 57.963 58.100 0.093 0.000 1.169 393 Y CB 1.042 39.535 38.460 0.054 0.000 1.192 393 Y HN 0.463 nan 8.280 nan 0.000 0.487 394 T N 6.946 121.326 114.554 -0.289 0.000 2.743 394 T HA 0.631 4.980 4.350 -0.001 0.000 0.292 394 T C -0.196 174.380 174.700 -0.207 0.000 0.972 394 T CA -0.432 61.619 62.100 -0.080 0.000 0.967 394 T CB 0.358 69.192 68.868 -0.057 0.000 0.926 394 T HN 0.862 nan 8.240 nan 0.000 0.459 395 A N 3.034 126.016 122.820 0.271 0.000 2.406 395 A HA 0.372 4.691 4.320 -0.001 0.000 0.243 395 A C 0.154 177.883 177.584 0.241 0.000 1.082 395 A CA -0.212 52.034 52.037 0.349 0.000 0.786 395 A CB -0.063 19.306 19.000 0.616 0.000 1.029 395 A HN 0.894 nan 8.150 nan 0.000 0.495 396 H N 0.422 119.556 119.070 0.107 0.000 2.707 396 H HA 0.473 5.028 4.556 -0.001 0.000 0.359 396 H C 0.595 175.955 175.328 0.053 0.000 1.113 396 H CA 0.455 56.533 56.048 0.051 0.000 1.422 396 H CB 0.782 30.562 29.762 0.031 0.000 1.443 396 H HN 0.833 nan 8.280 nan 0.000 0.591 397 A N 2.105 124.647 122.820 -0.464 0.000 2.407 397 A HA 0.449 4.769 4.320 -0.001 0.000 0.248 397 A C 1.411 178.808 177.584 -0.311 0.000 1.082 397 A CA 0.091 51.943 52.037 -0.309 0.000 0.785 397 A CB -0.645 18.182 19.000 -0.289 0.000 1.020 397 A HN 1.383 nan 8.150 nan 0.000 0.489 398 G N -0.158 108.513 108.800 -0.215 0.000 2.168 398 G HA2 0.123 4.083 3.960 -0.001 0.000 0.257 398 G HA3 0.123 4.083 3.960 -0.001 0.000 0.257 398 G C 0.605 175.404 174.900 -0.168 0.000 0.997 398 G CA 0.685 45.676 45.100 -0.182 0.000 0.708 398 G HN 2.117 nan 8.290 nan 0.000 0.520 399 A N -0.552 122.152 122.820 -0.193 0.000 2.425 399 A HA 0.617 4.936 4.320 -0.001 0.000 0.242 399 A C 0.551 177.860 177.584 -0.459 0.000 1.077 399 A CA 0.604 52.524 52.037 -0.196 0.000 0.781 399 A CB 0.571 19.561 19.000 -0.018 0.000 1.020 399 A HN 0.813 nan 8.150 nan 0.000 0.494 400 K N 1.024 121.253 120.400 -0.285 0.000 2.274 400 K HA 0.598 4.918 4.320 -0.001 0.000 0.262 400 K C -1.444 175.119 176.600 -0.062 0.000 0.961 400 K CA -0.359 55.778 56.287 -0.250 0.000 0.833 400 K CB 1.032 33.479 32.500 -0.087 0.000 1.102 400 K HN 0.477 nan 8.250 nan 0.000 0.436 401 F N 1.943 121.944 119.950 0.086 0.000 2.507 401 F HA 0.490 5.017 4.527 -0.001 0.000 0.327 401 F C -1.684 174.186 175.800 0.117 0.000 1.068 401 F CA -3.398 54.676 58.000 0.123 0.000 0.965 401 F CB 0.722 39.830 39.000 0.181 0.000 1.192 401 F HN 0.371 nan 8.300 nan 0.000 0.476 402 P HA 0.134 nan 4.420 nan 0.000 0.268 402 P C 1.080 178.639 177.300 0.432 0.000 1.485 402 P CA 0.009 63.294 63.100 0.308 0.000 1.102 402 P CB 0.178 31.962 31.700 0.139 0.000 1.501 403 I N 2.813 123.596 120.570 0.355 0.000 2.091 403 I HA -0.288 3.882 4.170 -0.001 0.000 0.240 403 I C 1.897 178.175 176.117 0.268 0.000 1.046 403 I CA 1.846 63.312 61.300 0.276 0.000 1.306 403 I CB -1.109 36.992 38.000 0.169 0.000 1.018 403 I HN 0.346 nan 8.210 nan 0.000 0.404 404 K N -0.997 119.588 120.400 0.308 0.000 2.519 404 K HA -0.168 4.152 4.320 -0.001 0.000 0.196 404 K C 1.771 178.399 176.600 0.048 0.000 1.041 404 K CA 0.846 57.229 56.287 0.161 0.000 0.954 404 K CB -0.042 32.498 32.500 0.067 0.000 0.774 404 K HN 0.490 nan 8.250 nan 0.000 0.480 405 W N 0.784 122.220 121.300 0.227 0.000 3.103 405 W HA 0.115 4.774 4.660 -0.001 0.000 0.325 405 W C -0.046 176.657 176.519 0.306 0.000 1.170 405 W CA -0.142 57.368 57.345 0.275 0.000 1.712 405 W CB 0.620 30.212 29.460 0.220 0.000 1.068 405 W HN -0.191 nan 8.180 nan 0.000 0.592 406 T N 1.363 116.133 114.554 0.360 0.000 2.837 406 T HA 0.528 4.877 4.350 -0.001 0.000 0.285 406 T C 0.328 174.811 174.700 -0.362 0.000 0.984 406 T CA -0.302 61.830 62.100 0.054 0.000 1.049 406 T CB 2.136 71.008 68.868 0.007 0.000 0.947 406 T HN -0.052 nan 8.240 nan 0.000 0.472 407 A N 4.476 126.847 122.820 -0.748 0.000 2.351 407 A HA 0.488 4.807 4.320 -0.001 0.000 0.257 407 A C -1.380 175.582 177.584 -1.036 0.000 1.087 407 A CA -1.381 49.755 52.037 -1.502 0.000 0.798 407 A CB -0.054 18.350 19.000 -0.992 0.000 1.033 407 A HN 0.525 nan 8.150 nan 0.000 0.488 408 P HA -0.193 nan 4.420 nan 0.000 0.215 408 P C 1.335 178.327 177.300 -0.514 0.000 1.157 408 P CA 1.596 64.228 63.100 -0.781 0.000 0.868 408 P CB 0.091 30.938 31.700 -1.421 0.000 0.788 409 E N -0.022 119.845 120.200 -0.555 0.000 2.204 409 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 409 E C 1.569 177.990 176.600 -0.298 0.000 0.990 409 E CA 1.561 57.798 56.400 -0.272 0.000 0.821 409 E CB -1.291 28.309 29.700 -0.168 0.000 0.750 409 E HN 0.189 nan 8.360 nan 0.000 0.477 410 S N 1.372 116.755 115.700 -0.529 0.000 2.371 410 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 410 S C 2.212 176.584 174.600 -0.381 0.000 1.029 410 S CA 0.957 58.697 58.200 -0.766 0.000 0.978 410 S CB -0.318 62.047 63.200 -1.391 0.000 0.833 410 S HN 0.198 nan 8.310 nan 0.000 0.466 411 L N 1.033 122.093 121.223 -0.272 0.000 2.131 411 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 411 L C 2.635 179.368 176.870 -0.228 0.000 1.092 411 L CA 1.153 55.958 54.840 -0.058 0.000 0.759 411 L CB -0.572 41.472 42.059 -0.024 0.000 0.903 411 L HN 0.337 nan 8.230 nan 0.000 0.435 412 A N -1.063 121.490 122.820 -0.446 0.000 1.887 412 A HA -0.047 4.273 4.320 -0.001 0.000 0.212 412 A C 1.462 178.643 177.584 -0.671 0.000 1.198 412 A CA 0.876 52.428 52.037 -0.808 0.000 0.628 412 A CB -0.291 17.914 19.000 -1.324 0.000 0.847 412 A HN 0.381 nan 8.150 nan 0.000 0.449 413 Y N -0.046 120.208 120.300 -0.076 0.000 2.531 413 Y HA 0.236 4.785 4.550 -0.001 0.000 0.249 413 Y C 0.446 176.349 175.900 0.005 0.000 1.168 413 Y CA -0.869 57.206 58.100 -0.042 0.000 1.226 413 Y CB -0.124 38.302 38.460 -0.056 0.000 1.177 413 Y HN 0.367 nan 8.280 nan 0.000 0.527 414 N N 0.682 119.466 118.700 0.141 0.000 2.708 414 N HA -0.248 4.491 4.740 -0.001 0.000 0.249 414 N C -0.474 175.144 175.510 0.181 0.000 1.097 414 N CA 0.776 53.986 53.050 0.267 0.000 0.710 414 N CB -1.001 37.736 38.487 0.417 0.000 1.032 414 N HN 0.420 nan 8.380 nan 0.000 0.551 415 K N 0.365 120.750 120.400 -0.025 0.000 2.284 415 K HA 0.328 4.647 4.320 -0.001 0.000 0.287 415 K C -0.158 176.279 176.600 -0.271 0.000 1.081 415 K CA -0.071 56.207 56.287 -0.015 0.000 0.910 415 K CB 0.391 32.892 32.500 0.002 0.000 1.088 415 K HN -0.002 nan 8.250 nan 0.000 0.478 416 F N 0.926 120.919 119.950 0.072 0.000 2.432 416 F HA 0.476 5.003 4.527 -0.001 0.000 0.329 416 F C 0.857 176.712 175.800 0.091 0.000 1.076 416 F CA -0.238 57.801 58.000 0.066 0.000 1.018 416 F CB 1.837 40.903 39.000 0.110 0.000 1.201 416 F HN 0.571 nan 8.300 nan 0.000 0.489 417 S N 0.378 116.223 115.700 0.242 0.000 2.683 417 S HA 0.418 4.887 4.470 -0.001 0.000 0.269 417 S C 0.202 174.917 174.600 0.191 0.000 1.165 417 S CA -0.837 57.468 58.200 0.175 0.000 0.840 417 S CB 0.321 63.584 63.200 0.104 0.000 1.169 417 S HN 0.442 nan 8.310 nan 0.000 0.490 418 I N 1.140 121.815 120.570 0.174 0.000 2.179 418 I HA -0.100 4.069 4.170 -0.001 0.000 0.242 418 I C 2.444 178.698 176.117 0.227 0.000 1.088 418 I CA 1.315 62.757 61.300 0.237 0.000 1.357 418 I CB -0.437 37.691 38.000 0.214 0.000 1.051 418 I HN 0.576 nan 8.210 nan 0.000 0.409 419 K N 0.943 121.418 120.400 0.126 0.000 2.107 419 K HA -0.223 4.097 4.320 -0.001 0.000 0.211 419 K C 2.331 179.019 176.600 0.147 0.000 1.049 419 K CA 1.989 58.328 56.287 0.087 0.000 0.927 419 K CB -0.729 31.805 32.500 0.056 0.000 0.714 419 K HN 0.502 nan 8.250 nan 0.000 0.452 420 S N 0.321 116.106 115.700 0.141 0.000 2.402 420 S HA -0.116 4.354 4.470 -0.001 0.000 0.229 420 S C 1.410 176.191 174.600 0.302 0.000 1.021 420 S CA 1.247 59.526 58.200 0.133 0.000 0.974 420 S CB -0.246 62.935 63.200 -0.032 0.000 0.800 420 S HN 0.196 nan 8.310 nan 0.000 0.484 421 D N 1.540 122.153 120.400 0.357 0.000 2.219 421 D HA 0.000 4.640 4.640 -0.001 0.000 0.205 421 D C 2.037 178.682 176.300 0.575 0.000 0.970 421 D CA 0.763 55.054 54.000 0.484 0.000 0.851 421 D CB -0.514 40.597 40.800 0.519 0.000 0.943 421 D HN 0.353 nan 8.370 nan 0.000 0.488 422 V N 0.694 120.794 119.914 0.310 0.000 2.261 422 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 422 V C 2.192 178.470 176.094 0.307 0.000 1.047 422 V CA 1.380 63.686 62.300 0.010 0.000 1.015 422 V CB -0.566 31.116 31.823 -0.235 0.000 0.642 422 V HN 0.391 nan 8.190 nan 0.000 0.446 423 W N 1.199 122.616 121.300 0.194 0.000 2.302 423 W HA -0.341 4.318 4.660 -0.001 0.000 0.320 423 W C 2.579 179.327 176.519 0.381 0.000 1.241 423 W CA 3.040 60.561 57.345 0.295 0.000 1.264 423 W CB -0.720 28.851 29.460 0.185 0.000 1.154 423 W HN 0.311 nan 8.180 nan 0.000 0.483 424 A N 0.102 123.325 122.820 0.670 0.000 1.917 424 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 424 A C 1.971 179.862 177.584 0.510 0.000 1.182 424 A CA 1.994 54.397 52.037 0.608 0.000 0.633 424 A CB -1.668 17.660 19.000 0.547 0.000 0.819 424 A HN 0.420 nan 8.150 nan 0.000 0.448 425 F N 1.018 121.193 119.950 0.374 0.000 2.102 425 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 425 F C 2.353 178.283 175.800 0.217 0.000 1.105 425 F CA 1.611 59.792 58.000 0.303 0.000 1.239 425 F CB -0.772 38.480 39.000 0.420 0.000 0.991 425 F HN 0.209 nan 8.300 nan 0.000 0.474 426 G N 0.056 108.973 108.800 0.194 0.000 2.469 426 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 426 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 426 G C 1.709 176.693 174.900 0.140 0.000 1.150 426 G CA 1.396 46.471 45.100 -0.043 0.000 0.763 426 G HN 0.369 nan 8.290 nan 0.000 0.561 427 V N 0.789 120.893 119.914 0.317 0.000 2.307 427 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 427 V C 2.649 178.840 176.094 0.162 0.000 1.045 427 V CA 1.534 63.956 62.300 0.204 0.000 1.024 427 V CB -0.498 31.238 31.823 -0.145 0.000 0.651 427 V HN 0.386 nan 8.190 nan 0.000 0.449 428 L N -0.019 121.290 121.223 0.143 0.000 2.043 428 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 428 L C 2.197 179.005 176.870 -0.103 0.000 1.075 428 L CA 1.943 56.821 54.840 0.064 0.000 0.752 428 L CB -0.616 41.429 42.059 -0.022 0.000 0.891 428 L HN 0.215 nan 8.230 nan 0.000 0.432 429 L N -2.009 119.055 121.223 -0.264 0.000 2.042 429 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 429 L C 2.436 179.287 176.870 -0.031 0.000 1.076 429 L CA 1.967 56.682 54.840 -0.207 0.000 0.749 429 L CB -0.786 41.159 42.059 -0.190 0.000 0.893 429 L HN 0.513 nan 8.230 nan 0.000 0.432 430 W N 1.294 122.553 121.300 -0.067 0.000 2.363 430 W HA -0.202 4.458 4.660 -0.001 0.000 0.296 430 W C 2.438 178.936 176.519 -0.036 0.000 1.212 430 W CA 1.672 59.014 57.345 -0.005 0.000 1.260 430 W CB 0.065 29.581 29.460 0.093 0.000 1.131 430 W HN 0.128 nan 8.180 nan 0.000 0.530 431 E N -0.091 120.258 120.200 0.249 0.000 2.110 431 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 431 E C 2.067 178.626 176.600 -0.069 0.000 0.988 431 E CA 1.684 58.171 56.400 0.145 0.000 0.804 431 E CB -0.446 29.391 29.700 0.228 0.000 0.745 431 E HN 0.386 nan 8.360 nan 0.000 0.458 432 I N 1.142 121.637 120.570 -0.125 0.000 2.193 432 I HA -0.200 3.969 4.170 -0.001 0.000 0.240 432 I C 2.573 178.466 176.117 -0.374 0.000 1.084 432 I CA 0.788 61.953 61.300 -0.225 0.000 1.365 432 I CB -0.297 37.589 38.000 -0.191 0.000 1.064 432 I HN 0.051 nan 8.210 nan 0.000 0.410 433 A N 0.510 123.139 122.820 -0.318 0.000 2.032 433 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 433 A C 2.185 179.539 177.584 -0.384 0.000 1.165 433 A CA 2.436 54.267 52.037 -0.344 0.000 0.645 433 A CB -1.090 17.729 19.000 -0.301 0.000 0.807 433 A HN 0.558 nan 8.150 nan 0.000 0.453 434 T N -6.638 107.649 114.554 -0.444 0.000 3.105 434 T HA 0.271 4.621 4.350 -0.001 0.000 0.253 434 T C 0.199 174.888 174.700 -0.019 0.000 1.047 434 T CA 0.140 62.049 62.100 -0.318 0.000 0.944 434 T CB -0.599 67.888 68.868 -0.635 0.000 1.016 434 T HN 0.533 nan 8.240 nan 0.000 0.544 435 Y N 1.376 121.591 120.300 -0.141 0.000 3.078 435 Y HA -0.071 4.478 4.550 -0.001 0.000 0.202 435 Y C 1.346 177.224 175.900 -0.037 0.000 1.322 435 Y CA 0.737 58.791 58.100 -0.077 0.000 1.118 435 Y CB -2.239 36.172 38.460 -0.080 0.000 1.343 435 Y HN 0.719 nan 8.280 nan 0.000 0.499 436 G N -0.299 108.535 108.800 0.058 0.000 2.212 436 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.255 436 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.255 436 G C 0.226 175.215 174.900 0.147 0.000 1.062 436 G CA 0.021 45.191 45.100 0.115 0.000 0.815 436 G HN 0.475 nan 8.290 nan 0.000 0.497 437 M N 0.878 120.558 119.600 0.134 0.000 2.248 437 M HA 0.267 4.746 4.480 -0.001 0.000 0.337 437 M C 0.990 177.510 176.300 0.366 0.000 1.121 437 M CA 0.234 55.671 55.300 0.227 0.000 1.155 437 M CB 0.628 33.359 32.600 0.218 0.000 1.514 437 M HN 0.211 nan 8.290 nan 0.000 0.452 438 S N 3.689 119.563 115.700 0.290 0.000 2.549 438 S HA 0.263 4.732 4.470 -0.001 0.000 0.279 438 S C -2.169 172.490 174.600 0.097 0.000 1.321 438 S CA -1.157 57.185 58.200 0.236 0.000 1.054 438 S CB 0.021 63.338 63.200 0.196 0.000 0.899 438 S HN 0.388 nan 8.310 nan 0.000 0.497 439 P HA 0.080 nan 4.420 nan 0.000 0.270 439 P C -0.643 176.421 177.300 -0.393 0.000 1.223 439 P CA -0.184 62.517 63.100 -0.665 0.000 0.785 439 P CB -0.128 31.036 31.700 -0.893 0.000 0.923 440 Y N -1.811 118.178 120.300 -0.518 0.000 2.981 440 Y HA -0.170 4.380 4.550 -0.001 0.000 0.204 440 Y C -1.602 174.223 175.900 -0.126 0.000 1.265 440 Y CA -0.293 57.650 58.100 -0.262 0.000 0.941 440 Y CB -2.501 35.840 38.460 -0.197 0.000 1.254 440 Y HN 0.360 nan 8.280 nan 0.000 0.469 441 P HA 0.206 nan 4.420 nan 0.000 0.262 441 P C 1.170 178.511 177.300 0.068 0.000 1.199 441 P CA 1.796 64.934 63.100 0.065 0.000 0.763 441 P CB 0.954 32.721 31.700 0.112 0.000 0.790 442 G N 2.954 111.792 108.800 0.062 0.000 2.194 442 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.236 442 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.236 442 G C 0.036 174.952 174.900 0.027 0.000 0.987 442 G CA -0.409 44.718 45.100 0.044 0.000 0.635 442 G HN 0.495 nan 8.290 nan 0.000 0.520 443 I N 2.794 123.383 120.570 0.031 0.000 2.353 443 I HA 0.294 4.464 4.170 -0.001 0.000 0.293 443 I C 0.114 176.233 176.117 0.004 0.000 0.992 443 I CA -0.928 60.372 61.300 0.000 0.000 1.268 443 I CB 1.106 39.100 38.000 -0.010 0.000 1.387 443 I HN 0.270 nan 8.210 nan 0.000 0.478 444 D N 6.911 127.305 120.400 -0.010 0.000 2.424 444 D HA 0.009 4.648 4.640 -0.001 0.000 0.244 444 D C 1.148 177.437 176.300 -0.017 0.000 1.134 444 D CA -0.257 53.741 54.000 -0.004 0.000 0.881 444 D CB 1.112 41.908 40.800 -0.006 0.000 1.191 444 D HN 0.432 nan 8.370 nan 0.000 0.445 445 L N 1.752 122.977 121.223 0.003 0.000 2.103 445 L HA -0.311 4.029 4.340 -0.001 0.000 0.215 445 L C 2.368 179.231 176.870 -0.011 0.000 1.080 445 L CA 2.037 56.878 54.840 0.002 0.000 0.764 445 L CB -0.942 41.137 42.059 0.032 0.000 0.890 445 L HN 0.495 nan 8.230 nan 0.000 0.435 446 S N -1.186 114.508 115.700 -0.010 0.000 2.507 446 S HA -0.157 4.312 4.470 -0.001 0.000 0.235 446 S C 1.655 176.247 174.600 -0.013 0.000 0.988 446 S CA 0.697 58.891 58.200 -0.011 0.000 0.944 446 S CB -0.151 63.042 63.200 -0.012 0.000 0.762 446 S HN 0.568 nan 8.310 nan 0.000 0.526 447 Q N 0.175 119.956 119.800 -0.032 0.000 2.352 447 Q HA 0.238 4.577 4.340 -0.001 0.000 0.212 447 Q C 1.814 177.774 176.000 -0.066 0.000 0.888 447 Q CA 0.113 55.891 55.803 -0.042 0.000 0.934 447 Q CB 0.017 28.719 28.738 -0.060 0.000 1.093 447 Q HN 0.419 nan 8.270 nan 0.000 0.523 448 V N 0.670 120.522 119.914 -0.103 0.000 2.252 448 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 448 V C 1.945 177.974 176.094 -0.107 0.000 1.056 448 V CA 2.241 64.413 62.300 -0.214 0.000 1.022 448 V CB -0.660 30.978 31.823 -0.307 0.000 0.641 448 V HN 0.408 nan 8.190 nan 0.000 0.445 449 Y N 1.079 121.318 120.300 -0.103 0.000 2.070 449 Y HA -0.239 4.310 4.550 -0.001 0.000 0.280 449 Y C 2.700 178.619 175.900 0.031 0.000 1.148 449 Y CA 2.162 60.244 58.100 -0.030 0.000 1.125 449 Y CB -0.348 38.089 38.460 -0.038 0.000 0.975 449 Y HN 0.284 nan 8.280 nan 0.000 0.492 450 E N 0.310 120.608 120.200 0.164 0.000 2.114 450 E HA -0.271 4.078 4.350 -0.001 0.000 0.199 450 E C 2.247 178.815 176.600 -0.054 0.000 1.008 450 E CA 1.915 58.347 56.400 0.055 0.000 0.810 450 E CB -0.514 29.218 29.700 0.054 0.000 0.739 450 E HN 0.559 nan 8.360 nan 0.000 0.456 451 L N 0.413 121.603 121.223 -0.055 0.000 2.056 451 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 451 L C 2.612 179.501 176.870 0.031 0.000 1.078 451 L CA 0.756 55.577 54.840 -0.031 0.000 0.749 451 L CB -0.456 41.556 42.059 -0.078 0.000 0.901 451 L HN 0.115 nan 8.230 nan 0.000 0.433 452 L N -0.357 120.868 121.223 0.005 0.000 2.042 452 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 452 L C 2.580 179.449 176.870 -0.001 0.000 1.076 452 L CA 1.427 56.336 54.840 0.115 0.000 0.749 452 L CB -0.583 41.577 42.059 0.168 0.000 0.893 452 L HN 0.321 nan 8.230 nan 0.000 0.432 453 E N 0.687 120.719 120.200 -0.279 0.000 2.077 453 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 453 E C 1.814 178.138 176.600 -0.460 0.000 0.989 453 E CA 1.102 57.077 56.400 -0.709 0.000 0.800 453 E CB 0.154 29.564 29.700 -0.484 0.000 0.746 453 E HN 0.356 nan 8.360 nan 0.000 0.452 454 K N 0.276 120.545 120.400 -0.218 0.000 2.525 454 K HA -0.080 4.239 4.320 -0.001 0.000 0.192 454 K C -0.068 176.495 176.600 -0.062 0.000 1.029 454 K CA 0.752 56.964 56.287 -0.125 0.000 1.029 454 K CB 0.194 32.656 32.500 -0.062 0.000 0.814 454 K HN 0.123 nan 8.250 nan 0.000 0.503 455 D N -0.803 119.566 120.400 -0.052 0.000 2.995 455 D HA -0.200 4.440 4.640 -0.001 0.000 0.219 455 D C -1.269 175.087 176.300 0.094 0.000 1.090 455 D CA 0.359 54.364 54.000 0.008 0.000 0.816 455 D CB -1.656 39.124 40.800 -0.033 0.000 1.091 455 D HN 0.312 nan 8.370 nan 0.000 0.440 456 Y N 1.187 121.502 120.300 0.024 0.000 2.323 456 Y HA 0.690 5.239 4.550 -0.001 0.000 0.331 456 Y C -0.035 175.919 175.900 0.090 0.000 1.092 456 Y CA -0.199 57.931 58.100 0.051 0.000 1.150 456 Y CB 0.678 39.155 38.460 0.028 0.000 1.200 456 Y HN -0.053 nan 8.280 nan 0.000 0.472 457 R N 5.564 125.620 120.500 -0.740 0.000 2.740 457 R HA 0.353 4.693 4.340 -0.001 0.000 0.273 457 R C -1.046 174.805 176.300 -0.747 0.000 0.998 457 R CA -1.208 54.596 56.100 -0.494 0.000 0.900 457 R CB 1.925 32.185 30.300 -0.066 0.000 1.223 457 R HN 0.861 nan 8.270 nan 0.000 0.466 458 M N 2.798 122.067 119.600 -0.552 0.000 2.260 458 M HA -0.024 4.456 4.480 -0.001 0.000 0.348 458 M C 1.150 177.492 176.300 0.069 0.000 1.342 458 M CA 0.526 55.591 55.300 -0.390 0.000 1.040 458 M CB 0.332 32.400 32.600 -0.887 0.000 1.810 458 M HN 0.387 nan 8.290 nan 0.000 0.453 459 E N 5.146 125.409 120.200 0.105 0.000 2.415 459 E HA -0.012 4.337 4.350 -0.001 0.000 0.262 459 E C -0.363 176.345 176.600 0.181 0.000 1.038 459 E CA -0.232 56.251 56.400 0.139 0.000 0.921 459 E CB 0.420 30.177 29.700 0.095 0.000 0.950 459 E HN 0.618 nan 8.360 nan 0.000 0.438 460 R N 3.172 123.488 120.500 -0.307 0.000 2.486 460 R HA 0.041 4.381 4.340 -0.001 0.000 0.303 460 R C -1.771 174.404 176.300 -0.208 0.000 0.958 460 R CA -0.825 54.881 56.100 -0.655 0.000 1.077 460 R CB -0.043 29.473 30.300 -1.307 0.000 0.921 460 R HN 0.452 nan 8.270 nan 0.000 0.406 461 P HA 0.043 nan 4.420 nan 0.000 0.276 461 P C -0.952 176.247 177.300 -0.167 0.000 1.244 461 P CA -0.382 62.601 63.100 -0.195 0.000 0.801 461 P CB 0.640 32.062 31.700 -0.463 0.000 1.006 462 E N 1.165 121.291 120.200 -0.124 0.000 2.694 462 E HA 0.138 4.487 4.350 -0.001 0.000 0.250 462 E C 1.377 177.931 176.600 -0.077 0.000 0.963 462 E CA 1.719 58.068 56.400 -0.085 0.000 0.949 462 E CB -1.125 28.541 29.700 -0.057 0.000 0.911 462 E HN 0.773 nan 8.360 nan 0.000 0.500 463 G N 3.396 112.155 108.800 -0.068 0.000 2.184 463 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.264 463 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.264 463 G C 0.623 175.494 174.900 -0.047 0.000 0.975 463 G CA 0.053 45.125 45.100 -0.046 0.000 0.642 463 G HN 0.884 nan 8.290 nan 0.000 0.536 464 C N 2.585 121.841 119.300 -0.074 0.000 2.523 464 C HA 0.466 4.925 4.460 -0.001 0.000 0.406 464 C C -0.320 174.653 174.990 -0.029 0.000 1.449 464 C CA -0.994 57.991 59.018 -0.056 0.000 1.588 464 C CB -0.319 27.382 27.740 -0.065 0.000 2.514 464 C HN 0.472 nan 8.230 nan 0.000 0.606 465 P HA 0.037 nan 4.420 nan 0.000 0.271 465 P C 0.623 177.927 177.300 0.007 0.000 1.233 465 P CA 0.247 63.343 63.100 -0.006 0.000 0.795 465 P CB 0.377 32.073 31.700 -0.006 0.000 0.936 466 E N 0.720 120.920 120.200 0.000 0.000 2.076 466 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 466 E C 1.254 177.857 176.600 0.005 0.000 0.979 466 E CA 0.977 57.390 56.400 0.020 0.000 0.807 466 E CB -0.038 29.664 29.700 0.004 0.000 0.761 466 E HN 0.287 nan 8.360 nan 0.000 0.454 467 K N 0.134 120.509 120.400 -0.042 0.000 2.288 467 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 467 K C 2.021 178.537 176.600 -0.141 0.000 1.048 467 K CA 0.642 56.871 56.287 -0.096 0.000 0.956 467 K CB 0.329 32.758 32.500 -0.117 0.000 0.746 467 K HN 0.066 nan 8.250 nan 0.000 0.461 468 V N 0.401 120.257 119.914 -0.097 0.000 2.283 468 V HA -0.245 3.874 4.120 -0.001 0.000 0.243 468 V C 1.958 178.017 176.094 -0.058 0.000 1.039 468 V CA 1.483 63.731 62.300 -0.087 0.000 1.016 468 V CB -0.585 31.236 31.823 -0.004 0.000 0.650 468 V HN 0.213 nan 8.190 nan 0.000 0.449 469 Y N 1.262 121.485 120.300 -0.128 0.000 2.151 469 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 469 Y C 2.546 178.336 175.900 -0.184 0.000 1.166 469 Y CA 2.152 60.164 58.100 -0.147 0.000 1.163 469 Y CB -0.305 38.099 38.460 -0.093 0.000 0.974 469 Y HN 0.372 nan 8.280 nan 0.000 0.511 470 E N -0.329 119.765 120.200 -0.177 0.000 2.085 470 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 470 E C 2.275 178.693 176.600 -0.303 0.000 0.994 470 E CA 1.561 57.820 56.400 -0.236 0.000 0.801 470 E CB -0.337 29.284 29.700 -0.132 0.000 0.743 470 E HN 0.475 nan 8.360 nan 0.000 0.453 471 L N 0.034 121.097 121.223 -0.267 0.000 2.056 471 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 471 L C 2.532 179.173 176.870 -0.382 0.000 1.078 471 L CA 0.914 55.609 54.840 -0.241 0.000 0.749 471 L CB -0.308 41.669 42.059 -0.136 0.000 0.901 471 L HN 0.284 nan 8.230 nan 0.000 0.433 472 M N -0.918 118.353 119.600 -0.550 0.000 2.080 472 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 472 M C 2.381 177.831 176.300 -1.418 0.000 1.068 472 M CA 1.634 56.296 55.300 -1.063 0.000 1.109 472 M CB -0.468 31.456 32.600 -1.127 0.000 1.342 472 M HN 0.176 nan 8.290 nan 0.000 0.405 473 R N 0.085 119.980 120.500 -1.008 0.000 2.115 473 R HA 0.022 4.361 4.340 -0.001 0.000 0.230 473 R C 2.176 178.243 176.300 -0.388 0.000 1.111 473 R CA 1.483 57.180 56.100 -0.672 0.000 0.976 473 R CB -0.987 28.971 30.300 -0.569 0.000 0.870 473 R HN 0.419 nan 8.270 nan 0.000 0.445 474 A N 0.126 122.739 122.820 -0.345 0.000 1.970 474 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 474 A C 2.434 179.915 177.584 -0.173 0.000 1.170 474 A CA 0.948 52.872 52.037 -0.189 0.000 0.645 474 A CB -0.676 18.235 19.000 -0.150 0.000 0.816 474 A HN 0.345 nan 8.150 nan 0.000 0.447 475 C N -1.887 117.226 119.300 -0.312 0.000 2.419 475 C HA -0.106 4.353 4.460 -0.001 0.000 0.283 475 C C 1.288 176.171 174.990 -0.177 0.000 1.373 475 C CA 0.148 59.009 59.018 -0.262 0.000 1.781 475 C CB -1.400 26.116 27.740 -0.375 0.000 1.886 475 C HN 0.808 nan 8.230 nan 0.000 0.520 476 W N 0.548 121.614 121.300 -0.390 0.000 3.151 476 W HA 0.313 4.973 4.660 -0.001 0.000 0.424 476 W C 0.350 176.848 176.519 -0.036 0.000 1.012 476 W CA -0.725 56.217 57.345 -0.672 0.000 2.018 476 W CB -1.161 27.780 29.460 -0.864 0.000 1.087 476 W HN 0.336 nan 8.180 nan 0.000 0.740 477 Q N 0.465 120.424 119.800 0.265 0.000 2.300 477 Q HA -0.126 4.213 4.340 -0.001 0.000 0.280 477 Q C 1.528 177.816 176.000 0.480 0.000 1.033 477 Q CA 0.206 56.196 55.803 0.312 0.000 0.903 477 Q CB 0.904 29.753 28.738 0.186 0.000 1.195 477 Q HN 0.367 nan 8.270 nan 0.000 0.386 478 W N 4.120 125.581 121.300 0.268 0.000 2.304 478 W HA -0.229 4.431 4.660 -0.001 0.000 0.315 478 W C 0.377 176.968 176.519 0.120 0.000 1.233 478 W CA 1.433 58.885 57.345 0.179 0.000 1.261 478 W CB 0.226 29.739 29.460 0.089 0.000 1.150 478 W HN 0.574 nan 8.180 nan 0.000 0.494 479 N N 0.985 119.832 118.700 0.246 0.000 2.420 479 N HA 0.109 4.849 4.740 -0.001 0.000 0.249 479 N C -1.758 173.799 175.510 0.079 0.000 1.033 479 N CA -1.994 51.132 53.050 0.127 0.000 0.944 479 N CB 1.216 39.824 38.487 0.201 0.000 1.113 479 N HN -0.165 nan 8.380 nan 0.000 0.502 480 P HA -0.139 nan 4.420 nan 0.000 0.219 480 P C 0.980 178.304 177.300 0.041 0.000 1.146 480 P CA 1.160 64.281 63.100 0.034 0.000 0.808 480 P CB 0.085 31.781 31.700 -0.006 0.000 0.779 481 S N -0.009 115.713 115.700 0.037 0.000 2.383 481 S HA -0.175 4.294 4.470 -0.001 0.000 0.229 481 S C 1.536 176.158 174.600 0.036 0.000 1.030 481 S CA 1.459 59.679 58.200 0.033 0.000 1.002 481 S CB -1.286 61.933 63.200 0.032 0.000 0.829 481 S HN 0.135 nan 8.310 nan 0.000 0.467 482 D N 1.443 121.875 120.400 0.054 0.000 2.310 482 D HA 0.037 4.677 4.640 -0.001 0.000 0.212 482 D C 0.864 177.188 176.300 0.040 0.000 0.965 482 D CA 0.515 54.547 54.000 0.053 0.000 0.879 482 D CB -0.258 40.589 40.800 0.078 0.000 0.921 482 D HN 0.424 nan 8.370 nan 0.000 0.510 483 R N 1.403 121.932 120.500 0.048 0.000 2.643 483 R HA 0.121 4.460 4.340 -0.001 0.000 0.270 483 R C -1.912 174.372 176.300 -0.028 0.000 1.061 483 R CA -0.971 55.140 56.100 0.019 0.000 1.107 483 R CB 0.324 30.655 30.300 0.051 0.000 0.999 483 R HN 0.064 nan 8.270 nan 0.000 0.460 484 P HA -0.007 nan 4.420 nan 0.000 0.282 484 P C -0.756 176.462 177.300 -0.136 0.000 1.286 484 P CA -0.296 62.752 63.100 -0.087 0.000 0.777 484 P CB 0.582 32.222 31.700 -0.100 0.000 1.184 485 S N -1.771 113.856 115.700 -0.122 0.000 2.664 485 S HA 0.385 4.855 4.470 -0.001 0.000 0.304 485 S C 0.888 175.381 174.600 -0.178 0.000 1.099 485 S CA -0.495 57.622 58.200 -0.138 0.000 1.003 485 S CB 0.401 63.589 63.200 -0.019 0.000 1.092 485 S HN 0.173 nan 8.310 nan 0.000 0.525 486 F N 0.990 120.925 119.950 -0.024 0.000 2.186 486 F HA 0.106 4.632 4.527 -0.001 0.000 0.299 486 F C 2.795 178.590 175.800 -0.009 0.000 1.090 486 F CA 1.276 59.230 58.000 -0.076 0.000 1.307 486 F CB -1.072 37.858 39.000 -0.116 0.000 1.019 486 F HN 0.802 nan 8.300 nan 0.000 0.489 487 A N 0.146 123.082 122.820 0.193 0.000 1.865 487 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 487 A C 2.157 179.822 177.584 0.134 0.000 1.191 487 A CA 2.049 54.182 52.037 0.160 0.000 0.623 487 A CB -0.924 18.146 19.000 0.117 0.000 0.826 487 A HN 0.424 nan 8.150 nan 0.000 0.444 488 E N -0.484 119.761 120.200 0.075 0.000 2.049 488 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 488 E C 1.941 178.578 176.600 0.061 0.000 1.007 488 E CA 1.523 57.949 56.400 0.043 0.000 0.809 488 E CB -0.351 29.350 29.700 0.002 0.000 0.749 488 E HN 0.707 nan 8.360 nan 0.000 0.450 489 I N 0.324 120.939 120.570 0.075 0.000 2.179 489 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 489 I C 2.595 178.904 176.117 0.319 0.000 1.088 489 I CA 1.356 62.746 61.300 0.151 0.000 1.357 489 I CB -0.293 37.756 38.000 0.082 0.000 1.051 489 I HN 0.165 nan 8.210 nan 0.000 0.409 490 H N 0.862 120.036 119.070 0.174 0.000 2.319 490 H HA -0.251 4.305 4.556 -0.001 0.000 0.299 490 H C 2.148 177.596 175.328 0.201 0.000 1.092 490 H CA 2.201 58.362 56.048 0.188 0.000 1.302 490 H CB -0.240 29.583 29.762 0.102 0.000 1.373 490 H HN 0.199 nan 8.280 nan 0.000 0.497 491 Q N 0.456 120.282 119.800 0.042 0.000 2.062 491 Q HA -0.183 4.156 4.340 -0.001 0.000 0.209 491 Q C 2.457 178.445 176.000 -0.020 0.000 0.996 491 Q CA 2.496 58.277 55.803 -0.036 0.000 0.859 491 Q CB -0.984 27.765 28.738 0.019 0.000 0.920 491 Q HN 0.576 nan 8.270 nan 0.000 0.415 492 A N -0.891 121.934 122.820 0.008 0.000 1.908 492 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 492 A C 1.978 179.515 177.584 -0.079 0.000 1.181 492 A CA 1.574 53.577 52.037 -0.057 0.000 0.627 492 A CB -0.948 17.983 19.000 -0.114 0.000 0.818 492 A HN 0.482 nan 8.150 nan 0.000 0.445 493 F N -0.070 119.897 119.950 0.029 0.000 2.146 493 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 493 F C 2.419 178.266 175.800 0.078 0.000 1.096 493 F CA 1.682 59.728 58.000 0.076 0.000 1.275 493 F CB -0.379 38.696 39.000 0.126 0.000 1.008 493 F HN 0.303 nan 8.300 nan 0.000 0.480 494 E N -0.347 119.928 120.200 0.126 0.000 2.033 494 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 494 E C 2.117 178.794 176.600 0.129 0.000 1.011 494 E CA 2.169 58.613 56.400 0.074 0.000 0.815 494 E CB -0.393 29.229 29.700 -0.130 0.000 0.755 494 E HN 0.290 nan 8.360 nan 0.000 0.451 495 T N 1.133 115.717 114.554 0.050 0.000 2.505 495 T HA -0.272 4.077 4.350 -0.001 0.000 0.259 495 T C 1.908 176.635 174.700 0.044 0.000 1.158 495 T CA 1.962 64.078 62.100 0.027 0.000 1.190 495 T CB -0.371 68.492 68.868 -0.008 0.000 0.864 495 T HN 0.191 nan 8.240 nan 0.000 0.413 496 M N -0.218 119.403 119.600 0.035 0.000 2.146 496 M HA -0.177 4.302 4.480 -0.001 0.000 0.256 496 M C 2.125 178.510 176.300 0.141 0.000 1.075 496 M CA 1.844 57.170 55.300 0.044 0.000 1.082 496 M CB -0.539 32.044 32.600 -0.027 0.000 1.355 496 M HN 0.255 nan 8.290 nan 0.000 0.402 497 F N 1.232 121.224 119.950 0.070 0.000 2.163 497 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 497 F C 2.487 178.309 175.800 0.036 0.000 1.094 497 F CA 1.420 59.475 58.000 0.092 0.000 1.290 497 F CB -0.371 38.722 39.000 0.155 0.000 1.017 497 F HN 0.106 nan 8.300 nan 0.000 0.483 498 Q N 0.559 120.279 119.800 -0.132 0.000 2.291 498 Q HA -0.107 4.232 4.340 -0.001 0.000 0.205 498 Q C 0.438 176.332 176.000 -0.178 0.000 0.970 498 Q CA 0.917 56.580 55.803 -0.233 0.000 0.876 498 Q CB -0.546 28.133 28.738 -0.098 0.000 0.935 498 Q HN 0.573 nan 8.270 nan 0.000 0.455 499 E N 0.745 120.882 120.200 -0.105 0.000 2.232 499 E HA 0.249 4.599 4.350 -0.001 0.000 0.296 499 E C -0.525 176.028 176.600 -0.079 0.000 1.372 499 E CA -0.199 56.156 56.400 -0.076 0.000 1.527 499 E CB 0.410 30.085 29.700 -0.042 0.000 1.424 499 E HN -0.065 nan 8.360 nan 0.000 0.485 500 S N 0.000 115.625 115.700 -0.125 0.000 2.498 500 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 500 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 500 S CB 0.000 63.122 63.200 -0.129 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517