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 1yhv_1_A DATA FIRST_RESID 249 DATA SEQUENCE SDEEILEKLR SIVSVGDPKK KYTRFEKIGQ GASGTVYTAM DVATGQEVAI DATA SEQUENCE RQMNLQQQPK KELIINEILV MRENKNPNIV NYLDSYLVGD ELWVVMEYLA DATA SEQUENCE GGSLTDVVTE TCMDEGQIAA VCRECLQALE FLHSNQVIHR DIKSDNILLG DATA SEQUENCE MDGSVKLTDF GFCAQITPEQ SKRSEMVGTP YWMAPEVVTR KAYGPKVDIW DATA SEQUENCE SLGIMAIEMI EGEPPYLNEN PLRALYLIAT NGTPELQNPE KLSAIFRDFL DATA SEQUENCE NRCLDMDVEK RGSAKELLQH QFLKIAKPLS SLTPLIAAAK EAT 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 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.608 174.600 0.013 0.000 1.055 249 S CA 0.000 58.207 58.200 0.011 0.000 1.107 249 S CB 0.000 63.206 63.200 0.010 0.000 0.593 250 D N 1.539 121.948 120.400 0.015 0.000 2.203 250 D HA -0.207 4.439 4.640 0.010 0.000 0.199 250 D C 1.435 177.745 176.300 0.017 0.000 0.997 250 D CA 1.972 55.983 54.000 0.018 0.000 0.863 250 D CB -0.523 40.288 40.800 0.019 0.000 0.928 250 D HN 0.841 nan 8.370 nan 0.000 0.458 251 E N -0.312 119.897 120.200 0.015 0.000 2.047 251 E HA -0.203 4.153 4.350 0.010 0.000 0.191 251 E C 2.236 178.843 176.600 0.012 0.000 0.987 251 E CA 1.139 57.547 56.400 0.013 0.000 0.799 251 E CB -0.131 29.575 29.700 0.011 0.000 0.752 251 E HN 0.673 nan 8.360 nan 0.000 0.449 252 E N 0.339 120.546 120.200 0.011 0.000 2.106 252 E HA -0.168 4.188 4.350 0.010 0.000 0.192 252 E C 2.175 178.782 176.600 0.011 0.000 0.984 252 E CA 0.827 57.233 56.400 0.010 0.000 0.806 252 E CB -0.040 29.665 29.700 0.008 0.000 0.750 252 E HN 0.355 nan 8.360 nan 0.000 0.458 253 I N 0.843 121.421 120.570 0.013 0.000 2.286 253 I HA -0.288 3.889 4.170 0.010 0.000 0.248 253 I C 2.307 178.435 176.117 0.018 0.000 1.115 253 I CA 0.830 62.139 61.300 0.015 0.000 1.392 253 I CB -0.090 37.921 38.000 0.018 0.000 1.065 253 I HN 0.234 nan 8.210 nan 0.000 0.418 254 L N 0.103 121.337 121.223 0.019 0.000 2.093 254 L HA -0.200 4.146 4.340 0.010 0.000 0.208 254 L C 2.514 179.395 176.870 0.017 0.000 1.085 254 L CA 1.216 56.069 54.840 0.022 0.000 0.755 254 L CB -0.433 41.639 42.059 0.023 0.000 0.904 254 L HN 0.229 nan 8.230 nan 0.000 0.435 255 E N 0.629 120.837 120.200 0.013 0.000 2.106 255 E HA -0.256 4.100 4.350 0.010 0.000 0.192 255 E C 2.057 178.662 176.600 0.008 0.000 0.984 255 E CA 1.161 57.567 56.400 0.010 0.000 0.806 255 E CB 0.132 29.837 29.700 0.008 0.000 0.750 255 E HN 0.090 nan 8.360 nan 0.000 0.458 256 K N 0.300 120.705 120.400 0.008 0.000 2.026 256 K HA -0.062 4.264 4.320 0.010 0.000 0.208 256 K C 1.985 178.589 176.600 0.006 0.000 1.048 256 K CA 1.417 57.706 56.287 0.005 0.000 0.929 256 K CB -0.454 32.049 32.500 0.004 0.000 0.713 256 K HN 0.223 nan 8.250 nan 0.000 0.439 257 L N 0.266 121.496 121.223 0.012 0.000 2.046 257 L HA -0.143 4.204 4.340 0.010 0.000 0.208 257 L C 2.530 179.409 176.870 0.014 0.000 1.077 257 L CA 1.330 56.180 54.840 0.017 0.000 0.747 257 L CB -0.312 41.765 42.059 0.030 0.000 0.896 257 L HN 0.205 nan 8.230 nan 0.000 0.432 258 R N -0.235 120.273 120.500 0.013 0.000 2.105 258 R HA -0.170 4.176 4.340 0.010 0.000 0.239 258 R C 2.550 178.851 176.300 0.001 0.000 1.135 258 R CA 1.766 57.871 56.100 0.008 0.000 0.967 258 R CB -0.424 29.881 30.300 0.008 0.000 0.861 258 R HN 0.494 nan 8.270 nan 0.000 0.442 259 S N 0.291 115.991 115.700 0.001 0.000 2.406 259 S HA -0.048 4.429 4.470 0.010 0.000 0.228 259 S C 1.972 176.569 174.600 -0.005 0.000 1.020 259 S CA 0.710 58.908 58.200 -0.002 0.000 0.965 259 S CB -0.225 62.974 63.200 -0.001 0.000 0.798 259 S HN 0.210 nan 8.310 nan 0.000 0.488 260 I N 2.382 122.950 120.570 -0.004 0.000 2.277 260 I HA 0.001 4.178 4.170 0.010 0.000 0.243 260 I C 1.351 177.464 176.117 -0.006 0.000 1.094 260 I CA 0.448 61.747 61.300 -0.001 0.000 1.393 260 I CB -0.425 37.573 38.000 -0.002 0.000 1.078 260 I HN 0.293 nan 8.210 nan 0.000 0.417 261 V N -0.851 119.050 119.914 -0.021 0.000 3.237 261 V HA 0.177 4.303 4.120 0.010 0.000 0.305 261 V C 0.512 176.525 176.094 -0.135 0.000 1.096 261 V CA -0.746 61.504 62.300 -0.083 0.000 1.130 261 V CB 0.729 32.512 31.823 -0.068 0.000 1.048 261 V HN 0.100 nan 8.190 nan 0.000 0.484 262 S N 1.203 116.717 115.700 -0.309 0.000 2.617 262 S HA 0.553 5.029 4.470 0.010 0.000 0.269 262 S C 0.049 174.577 174.600 -0.120 0.000 1.292 262 S CA -0.152 57.893 58.200 -0.259 0.000 1.010 262 S CB 1.403 64.339 63.200 -0.439 0.000 0.944 262 S HN 1.395 nan 8.310 nan 0.000 0.536 263 V N 0.112 120.030 119.914 0.008 0.000 2.953 263 V HA 0.888 5.014 4.120 0.010 0.000 0.304 263 V C 0.803 176.983 176.094 0.143 0.000 1.073 263 V CA 0.295 62.632 62.300 0.062 0.000 1.064 263 V CB -0.198 31.642 31.823 0.028 0.000 1.047 263 V HN 1.334 nan 8.190 nan 0.000 0.478 264 G N 1.777 110.624 108.800 0.078 0.000 2.632 264 G HA2 -0.173 3.793 3.960 0.010 0.000 0.224 264 G HA3 -0.173 3.793 3.960 0.010 0.000 0.224 264 G C -0.608 174.254 174.900 -0.063 0.000 1.341 264 G CA 0.232 45.340 45.100 0.014 0.000 0.880 264 G HN 1.276 nan 8.290 nan 0.000 0.566 265 D N 0.450 120.729 120.400 -0.201 0.000 2.163 265 D HA 0.547 5.193 4.640 0.010 0.000 0.248 265 D C -1.335 174.599 176.300 -0.610 0.000 1.035 265 D CA -1.567 52.188 54.000 -0.409 0.000 0.872 265 D CB 2.054 42.675 40.800 -0.298 0.000 1.183 265 D HN 0.036 nan 8.370 nan 0.000 0.445 266 P HA 0.068 nan 4.420 nan 0.000 0.240 266 P C 0.891 178.091 177.300 -0.167 0.000 1.190 266 P CA 0.131 62.761 63.100 -0.783 0.000 0.781 266 P CB 0.414 31.627 31.700 -0.812 0.000 0.931 267 K N 0.564 120.841 120.400 -0.205 0.000 2.520 267 K HA -0.095 4.231 4.320 0.010 0.000 0.197 267 K C 1.357 177.964 176.600 0.012 0.000 1.043 267 K CA 1.007 57.304 56.287 0.017 0.000 0.944 267 K CB -0.112 32.345 32.500 -0.071 0.000 0.770 267 K HN 0.372 nan 8.250 nan 0.000 0.480 268 K N 0.020 120.369 120.400 -0.086 0.000 2.214 268 K HA 0.036 4.362 4.320 0.010 0.000 0.201 268 K C 1.991 178.509 176.600 -0.136 0.000 1.049 268 K CA 0.222 56.454 56.287 -0.092 0.000 0.978 268 K CB 0.124 32.554 32.500 -0.118 0.000 0.842 268 K HN -0.071 nan 8.250 nan 0.000 0.474 269 K N 0.417 120.653 120.400 -0.274 0.000 2.288 269 K HA -0.019 4.307 4.320 0.010 0.000 0.201 269 K C -0.364 175.789 176.600 -0.744 0.000 1.048 269 K CA 0.923 56.877 56.287 -0.554 0.000 0.956 269 K CB 0.286 32.308 32.500 -0.797 0.000 0.746 269 K HN 0.030 nan 8.250 nan 0.000 0.461 270 Y N -1.798 118.544 120.300 0.071 0.000 2.536 270 Y HA 0.221 4.774 4.550 0.006 0.000 0.347 270 Y C 0.987 176.997 175.900 0.182 0.000 1.000 270 Y CA -1.031 57.106 58.100 0.061 0.000 1.051 270 Y CB 2.305 40.733 38.460 -0.053 0.000 1.259 270 Y HN -0.275 nan 8.280 nan 0.000 0.468 271 T N 0.103 114.787 114.554 0.215 0.000 3.479 271 T HA 0.143 4.499 4.350 0.010 0.000 0.197 271 T C 1.261 176.142 174.700 0.302 0.000 0.912 271 T CA 0.306 62.553 62.100 0.244 0.000 1.281 271 T CB -0.222 68.716 68.868 0.117 0.000 1.588 271 T HN 0.597 nan 8.240 nan 0.000 0.389 272 R N 1.637 122.218 120.500 0.134 0.000 4.432 272 R HA 0.301 4.647 4.340 0.010 0.000 0.165 272 R C -0.107 176.258 176.300 0.108 0.000 1.929 272 R CA 0.155 56.325 56.100 0.115 0.000 1.469 272 R CB -2.582 27.745 30.300 0.046 0.000 1.368 272 R HN 0.324 nan 8.270 nan 0.000 0.811 273 F N 0.467 120.426 119.950 0.016 0.000 2.586 273 F HA 0.215 4.744 4.527 0.004 0.000 0.344 273 F C 1.155 176.994 175.800 0.065 0.000 1.188 273 F CA 0.861 58.873 58.000 0.021 0.000 1.359 273 F CB 0.858 39.822 39.000 -0.059 0.000 1.129 273 F HN 0.470 nan 8.300 nan 0.000 0.609 274 E N 1.009 121.384 120.200 0.291 0.000 2.415 274 E HA 0.087 4.443 4.350 0.010 0.000 0.302 274 E C -1.197 175.463 176.600 0.100 0.000 0.907 274 E CA -0.859 55.634 56.400 0.154 0.000 0.798 274 E CB 1.635 31.346 29.700 0.019 0.000 1.315 274 E HN 0.431 nan 8.360 nan 0.000 0.396 275 K N 5.104 125.502 120.400 -0.003 0.000 2.379 275 K HA 0.179 4.505 4.320 0.010 0.000 0.284 275 K C 0.193 176.638 176.600 -0.259 0.000 1.044 275 K CA -0.108 55.945 56.287 -0.390 0.000 0.974 275 K CB 0.440 32.698 32.500 -0.404 0.000 0.962 275 K HN 0.373 nan 8.250 nan 0.000 0.474 276 I N 2.932 123.326 120.570 -0.293 0.000 5.146 276 I HA 0.177 4.354 4.170 0.010 0.000 0.233 276 I C 1.383 177.402 176.117 -0.162 0.000 0.965 276 I CA 0.157 61.358 61.300 -0.165 0.000 1.750 276 I CB -1.564 36.368 38.000 -0.112 0.000 1.492 276 I HN 0.758 nan 8.210 nan 0.000 0.465 277 G N -0.135 108.579 108.800 -0.143 0.000 2.606 277 G HA2 0.417 4.383 3.960 0.010 0.000 0.252 277 G HA3 0.417 4.383 3.960 0.010 0.000 0.252 277 G C -0.048 174.763 174.900 -0.149 0.000 1.206 277 G CA 0.825 45.858 45.100 -0.111 0.000 0.861 277 G HN 0.617 nan 8.290 nan 0.000 0.561 278 Q N -0.270 119.471 119.800 -0.099 0.000 2.040 278 Q HA 0.519 4.866 4.340 0.010 0.000 0.240 278 Q C 0.787 176.759 176.000 -0.048 0.000 0.844 278 Q CA 0.572 56.320 55.803 -0.092 0.000 1.003 278 Q CB -0.186 28.493 28.738 -0.097 0.000 1.281 278 Q HN 1.365 nan 8.270 nan 0.000 0.402 279 G N 0.022 108.801 108.800 -0.035 0.000 2.421 279 G HA2 0.409 4.375 3.960 0.010 0.000 0.238 279 G HA3 0.409 4.375 3.960 0.010 0.000 0.238 279 G C 1.292 176.188 174.900 -0.006 0.000 1.544 279 G CA 0.820 45.912 45.100 -0.014 0.000 1.044 279 G HN 1.250 nan 8.290 nan 0.000 0.537 280 A N -1.760 121.062 122.820 0.004 0.000 2.308 280 A HA 0.559 4.885 4.320 0.010 0.000 0.217 280 A C 2.329 179.918 177.584 0.008 0.000 1.216 280 A CA 1.406 53.449 52.037 0.010 0.000 0.864 280 A CB -0.396 18.616 19.000 0.019 0.000 0.902 280 A HN 0.992 nan 8.150 nan 0.000 0.499 281 S N -0.598 115.103 115.700 0.000 0.000 2.527 281 S HA 0.454 4.930 4.470 0.010 0.000 0.222 281 S C 1.211 175.812 174.600 0.001 0.000 0.985 281 S CA 1.119 59.316 58.200 -0.004 0.000 0.921 281 S CB -0.266 62.926 63.200 -0.014 0.000 0.772 281 S HN 1.936 nan 8.310 nan 0.000 0.529 282 G N -0.831 107.968 108.800 -0.002 0.000 2.384 282 G HA2 0.165 4.131 3.960 0.010 0.000 0.668 282 G HA3 0.165 4.131 3.960 0.010 0.000 0.668 282 G C -0.610 174.276 174.900 -0.024 0.000 1.280 282 G CA -0.385 44.715 45.100 0.000 0.000 0.992 282 G HN 0.471 nan 8.290 nan 0.000 0.512 283 T N 0.371 114.911 114.554 -0.024 0.000 2.806 283 T HA 0.558 4.914 4.350 0.010 0.000 0.290 283 T C 0.351 174.981 174.700 -0.116 0.000 0.966 283 T CA -0.282 61.756 62.100 -0.103 0.000 1.060 283 T CB 1.564 70.380 68.868 -0.087 0.000 0.927 283 T HN 0.936 nan 8.240 nan 0.000 0.485 284 V N 4.397 124.172 119.914 -0.231 0.000 2.435 284 V HA 0.499 4.625 4.120 0.010 0.000 0.290 284 V C -1.036 174.858 176.094 -0.332 0.000 1.030 284 V CA -0.822 61.387 62.300 -0.152 0.000 0.881 284 V CB 0.656 32.427 31.823 -0.086 0.000 0.983 284 V HN 0.768 nan 8.190 nan 0.000 0.445 285 Y N 1.091 121.325 120.300 -0.109 0.000 2.536 285 Y HA 0.588 5.147 4.550 0.015 0.000 0.347 285 Y C 0.579 176.341 175.900 -0.228 0.000 1.000 285 Y CA -0.855 57.176 58.100 -0.115 0.000 1.051 285 Y CB 2.093 40.551 38.460 -0.003 0.000 1.259 285 Y HN 0.488 nan 8.280 nan 0.000 0.468 286 T N 2.018 116.499 114.554 -0.121 0.000 2.875 286 T HA 0.839 5.195 4.350 0.010 0.000 0.284 286 T C -0.490 174.010 174.700 -0.334 0.000 0.995 286 T CA -0.307 61.591 62.100 -0.338 0.000 1.060 286 T CB 0.873 69.447 68.868 -0.489 0.000 0.967 286 T HN 0.804 nan 8.240 nan 0.000 0.476 287 A N 2.805 125.378 122.820 -0.412 0.000 2.581 287 A HA 0.811 5.137 4.320 0.010 0.000 0.290 287 A C -1.492 175.946 177.584 -0.242 0.000 1.119 287 A CA -0.805 50.949 52.037 -0.472 0.000 0.670 287 A CB 1.559 19.910 19.000 -1.082 0.000 1.280 287 A HN 0.743 nan 8.150 nan 0.000 0.425 288 M N 1.634 121.162 119.600 -0.121 0.000 2.243 288 M HA 0.288 4.774 4.480 0.010 0.000 0.324 288 M C -1.219 175.166 176.300 0.141 0.000 1.031 288 M CA -0.583 54.725 55.300 0.013 0.000 0.949 288 M CB 1.290 33.893 32.600 0.004 0.000 1.615 288 M HN 0.854 nan 8.290 nan 0.000 0.430 289 D N 3.949 124.469 120.400 0.200 0.000 2.382 289 D HA 0.030 4.676 4.640 0.010 0.000 0.259 289 D C 0.651 176.943 176.300 -0.014 0.000 1.224 289 D CA 0.180 54.262 54.000 0.136 0.000 0.894 289 D CB 1.255 42.154 40.800 0.165 0.000 1.127 289 D HN 0.469 nan 8.370 nan 0.000 0.487 290 V N 4.228 124.084 119.914 -0.098 0.000 2.970 290 V HA -0.124 4.002 4.120 0.010 0.000 0.260 290 V C 2.017 178.079 176.094 -0.054 0.000 1.100 290 V CA 1.841 64.106 62.300 -0.059 0.000 1.122 290 V CB -0.137 31.648 31.823 -0.063 0.000 0.721 290 V HN 0.706 nan 8.190 nan 0.000 0.483 291 A N -0.292 122.485 122.820 -0.071 0.000 2.115 291 A HA 0.009 4.335 4.320 0.010 0.000 0.211 291 A C 2.243 179.812 177.584 -0.026 0.000 1.169 291 A CA 1.290 53.297 52.037 -0.050 0.000 0.787 291 A CB -0.122 18.839 19.000 -0.064 0.000 0.858 291 A HN 0.567 nan 8.150 nan 0.000 0.474 292 T N -6.254 108.291 114.554 -0.014 0.000 2.978 292 T HA 0.433 4.789 4.350 0.010 0.000 0.248 292 T C 1.525 176.231 174.700 0.009 0.000 1.018 292 T CA 1.200 63.301 62.100 0.002 0.000 1.026 292 T CB 0.488 69.364 68.868 0.013 0.000 1.032 292 T HN 1.558 nan 8.240 nan 0.000 0.485 293 G N 1.284 110.092 108.800 0.013 0.000 2.258 293 G HA2 -0.291 3.676 3.960 0.010 0.000 0.233 293 G HA3 -0.291 3.676 3.960 0.010 0.000 0.233 293 G C 0.054 174.974 174.900 0.033 0.000 1.006 293 G CA 0.203 45.314 45.100 0.019 0.000 0.620 293 G HN 0.929 nan 8.290 nan 0.000 0.511 294 Q N 1.463 121.289 119.800 0.042 0.000 2.304 294 Q HA 0.269 4.615 4.340 0.010 0.000 0.315 294 Q C 0.316 176.356 176.000 0.067 0.000 1.075 294 Q CA 0.580 56.417 55.803 0.057 0.000 0.988 294 Q CB 0.216 28.991 28.738 0.061 0.000 1.146 294 Q HN 0.573 nan 8.270 nan 0.000 0.383 295 E N 3.068 123.312 120.200 0.074 0.000 2.289 295 E HA 0.336 4.692 4.350 0.010 0.000 0.278 295 E C -0.880 175.767 176.600 0.079 0.000 1.032 295 E CA -0.609 55.825 56.400 0.057 0.000 0.854 295 E CB 0.912 30.676 29.700 0.106 0.000 1.046 295 E HN 0.481 nan 8.360 nan 0.000 0.409 296 V N 0.381 120.279 119.914 -0.028 0.000 3.126 296 V HA 0.919 5.045 4.120 0.010 0.000 0.314 296 V C -0.814 175.204 176.094 -0.126 0.000 1.138 296 V CA -0.843 61.438 62.300 -0.031 0.000 1.034 296 V CB 1.586 33.349 31.823 -0.099 0.000 1.075 296 V HN 0.713 nan 8.190 nan 0.000 0.442 297 A N 2.298 125.091 122.820 -0.044 0.000 2.304 297 A HA 0.880 5.207 4.320 0.010 0.000 0.314 297 A C -0.688 176.856 177.584 -0.066 0.000 1.187 297 A CA -0.574 51.434 52.037 -0.048 0.000 0.810 297 A CB 0.434 19.498 19.000 0.107 0.000 1.183 297 A HN 0.854 nan 8.150 nan 0.000 0.487 298 I N 2.379 122.894 120.570 -0.091 0.000 2.389 298 I HA 0.417 4.593 4.170 0.010 0.000 0.288 298 I C 0.346 176.478 176.117 0.025 0.000 0.999 298 I CA -0.474 60.791 61.300 -0.058 0.000 1.129 298 I CB 1.746 39.648 38.000 -0.163 0.000 1.288 298 I HN 0.718 nan 8.210 nan 0.000 0.444 299 R N 6.386 126.908 120.500 0.037 0.000 2.255 299 R HA 0.401 4.747 4.340 0.010 0.000 0.326 299 R C -0.937 175.359 176.300 -0.005 0.000 0.986 299 R CA -0.451 55.670 56.100 0.035 0.000 0.847 299 R CB 0.979 31.310 30.300 0.052 0.000 1.111 299 R HN 0.625 nan 8.270 nan 0.000 0.452 300 Q N 4.859 124.622 119.800 -0.061 0.000 2.307 300 Q HA 0.372 4.719 4.340 0.010 0.000 0.262 300 Q C -0.836 175.161 176.000 -0.006 0.000 0.961 300 Q CA -0.403 55.303 55.803 -0.163 0.000 0.882 300 Q CB 2.532 31.032 28.738 -0.397 0.000 1.264 300 Q HN 0.479 nan 8.270 nan 0.000 0.446 301 M N 1.990 121.628 119.600 0.064 0.000 2.326 301 M HA 0.331 4.817 4.480 0.010 0.000 0.306 301 M C -0.621 175.737 176.300 0.096 0.000 1.054 301 M CA -0.819 54.523 55.300 0.071 0.000 0.922 301 M CB 1.911 34.553 32.600 0.070 0.000 1.632 301 M HN 0.408 nan 8.290 nan 0.000 0.436 302 N N 3.249 121.993 118.700 0.073 0.000 2.408 302 N HA 0.242 4.988 4.740 0.010 0.000 0.257 302 N C 0.361 175.911 175.510 0.065 0.000 1.064 302 N CA 0.023 53.118 53.050 0.076 0.000 0.952 302 N CB 0.955 39.478 38.487 0.060 0.000 1.093 302 N HN 0.793 nan 8.380 nan 0.000 0.490 303 L N 3.505 124.771 121.223 0.072 0.000 1.970 303 L HA -0.279 4.067 4.340 0.010 0.000 0.212 303 L C 2.356 179.253 176.870 0.045 0.000 1.071 303 L CA 1.473 56.348 54.840 0.058 0.000 0.751 303 L CB -0.502 41.593 42.059 0.060 0.000 0.889 303 L HN 0.674 nan 8.230 nan 0.000 0.432 304 Q N 0.827 120.653 119.800 0.043 0.000 2.528 304 Q HA -0.276 4.070 4.340 0.010 0.000 0.217 304 Q C 1.317 177.336 176.000 0.032 0.000 0.988 304 Q CA 1.669 57.492 55.803 0.035 0.000 0.900 304 Q CB -0.461 28.297 28.738 0.032 0.000 0.947 304 Q HN 0.734 nan 8.270 nan 0.000 0.502 305 Q N -0.363 119.458 119.800 0.034 0.000 2.155 305 Q HA 0.245 4.591 4.340 0.010 0.000 0.220 305 Q C -0.422 175.596 176.000 0.031 0.000 0.819 305 Q CA -0.376 55.446 55.803 0.031 0.000 1.032 305 Q CB 0.631 29.387 28.738 0.029 0.000 1.151 305 Q HN 0.059 nan 8.270 nan 0.000 0.487 306 Q N 1.534 121.354 119.800 0.033 0.000 2.325 306 Q HA 0.336 4.682 4.340 0.010 0.000 0.262 306 Q C -2.026 173.992 176.000 0.030 0.000 0.968 306 Q CA -2.263 53.559 55.803 0.032 0.000 0.877 306 Q CB 1.712 30.471 28.738 0.035 0.000 1.253 306 Q HN 0.014 nan 8.270 nan 0.000 0.448 307 P HA -0.168 nan 4.420 nan 0.000 0.210 307 P C -0.826 176.493 177.300 0.032 0.000 1.185 307 P CA 1.479 64.598 63.100 0.032 0.000 0.924 307 P CB 0.325 32.048 31.700 0.037 0.000 0.786 308 K N -0.170 120.250 120.400 0.034 0.000 2.526 308 K HA 0.199 4.525 4.320 0.010 0.000 0.214 308 K C 0.699 177.315 176.600 0.025 0.000 1.088 308 K CA -0.078 56.229 56.287 0.034 0.000 1.058 308 K CB 0.204 32.733 32.500 0.048 0.000 1.653 308 K HN 0.005 nan 8.250 nan 0.000 0.521 309 K N 0.910 121.324 120.400 0.024 0.000 2.281 309 K HA -0.148 4.178 4.320 0.010 0.000 0.203 309 K C 0.982 177.592 176.600 0.016 0.000 1.046 309 K CA 1.013 57.313 56.287 0.022 0.000 0.938 309 K CB 0.197 32.712 32.500 0.025 0.000 0.737 309 K HN 0.384 nan 8.250 nan 0.000 0.458 310 E N 1.031 121.241 120.200 0.017 0.000 2.150 310 E HA -0.095 4.262 4.350 0.010 0.000 0.193 310 E C 2.041 178.647 176.600 0.010 0.000 0.985 310 E CA 0.678 57.086 56.400 0.014 0.000 0.814 310 E CB -0.037 29.673 29.700 0.017 0.000 0.752 310 E HN 0.356 nan 8.360 nan 0.000 0.466 311 L N 0.464 121.695 121.223 0.013 0.000 2.141 311 L HA -0.091 4.255 4.340 0.010 0.000 0.209 311 L C 2.585 179.445 176.870 -0.017 0.000 1.094 311 L CA 0.624 55.467 54.840 0.004 0.000 0.763 311 L CB -0.287 41.775 42.059 0.004 0.000 0.908 311 L HN 0.117 nan 8.230 nan 0.000 0.437 312 I N 0.005 120.567 120.570 -0.013 0.000 2.252 312 I HA -0.295 3.881 4.170 0.010 0.000 0.245 312 I C 2.410 178.513 176.117 -0.023 0.000 1.102 312 I CA 1.342 62.633 61.300 -0.015 0.000 1.385 312 I CB 0.163 38.167 38.000 0.006 0.000 1.064 312 I HN 0.103 nan 8.210 nan 0.000 0.414 313 I N 0.968 121.529 120.570 -0.015 0.000 2.179 313 I HA -0.348 3.828 4.170 0.010 0.000 0.242 313 I C 2.416 178.507 176.117 -0.043 0.000 1.088 313 I CA 1.737 63.021 61.300 -0.026 0.000 1.357 313 I CB -0.752 37.241 38.000 -0.012 0.000 1.051 313 I HN 0.442 nan 8.210 nan 0.000 0.409 314 N N 1.016 119.700 118.700 -0.027 0.000 2.104 314 N HA -0.286 4.460 4.740 0.010 0.000 0.190 314 N C 1.901 177.386 175.510 -0.041 0.000 1.024 314 N CA 1.731 54.766 53.050 -0.024 0.000 0.853 314 N CB -0.043 38.445 38.487 0.002 0.000 1.008 314 N HN 0.421 nan 8.380 nan 0.000 0.424 315 E N 0.182 120.358 120.200 -0.039 0.000 2.058 315 E HA -0.167 4.190 4.350 0.010 0.000 0.194 315 E C 2.118 178.631 176.600 -0.145 0.000 0.997 315 E CA 0.980 57.356 56.400 -0.039 0.000 0.801 315 E CB 0.046 29.732 29.700 -0.023 0.000 0.746 315 E HN 0.333 nan 8.360 nan 0.000 0.450 316 I N 1.094 121.545 120.570 -0.197 0.000 2.202 316 I HA -0.257 3.919 4.170 0.010 0.000 0.242 316 I C 2.502 178.379 176.117 -0.400 0.000 1.091 316 I CA 1.094 62.148 61.300 -0.411 0.000 1.368 316 I CB -1.009 36.804 38.000 -0.312 0.000 1.058 316 I HN 0.299 nan 8.210 nan 0.000 0.410 317 L N -0.166 120.928 121.223 -0.215 0.000 2.083 317 L HA -0.174 4.172 4.340 0.010 0.000 0.209 317 L C 2.642 179.424 176.870 -0.146 0.000 1.083 317 L CA 0.806 55.554 54.840 -0.154 0.000 0.752 317 L CB -0.631 41.377 42.059 -0.085 0.000 0.899 317 L HN 0.037 nan 8.230 nan 0.000 0.433 318 V N -0.342 119.486 119.914 -0.144 0.000 2.358 318 V HA -0.270 3.856 4.120 0.010 0.000 0.246 318 V C 2.483 178.435 176.094 -0.237 0.000 1.047 318 V CA 1.688 63.905 62.300 -0.139 0.000 1.035 318 V CB -0.302 31.475 31.823 -0.076 0.000 0.658 318 V HN 0.374 nan 8.190 nan 0.000 0.452 319 M N -0.640 118.759 119.600 -0.334 0.000 2.117 319 M HA -0.188 4.298 4.480 0.010 0.000 0.262 319 M C 2.438 178.627 176.300 -0.184 0.000 1.065 319 M CA 1.775 56.858 55.300 -0.362 0.000 1.114 319 M CB -0.585 31.809 32.600 -0.344 0.000 1.361 319 M HN 0.202 nan 8.290 nan 0.000 0.408 320 R N 0.672 121.038 120.500 -0.222 0.000 2.105 320 R HA -0.144 4.202 4.340 0.010 0.000 0.239 320 R C 1.187 177.494 176.300 0.012 0.000 1.135 320 R CA 1.310 57.392 56.100 -0.030 0.000 0.967 320 R CB 0.107 30.365 30.300 -0.070 0.000 0.861 320 R HN 0.283 nan 8.270 nan 0.000 0.442 321 E N -0.154 120.030 120.200 -0.026 0.000 2.463 321 E HA 0.072 4.428 4.350 0.010 0.000 0.193 321 E C -0.314 176.320 176.600 0.056 0.000 1.041 321 E CA 0.124 56.532 56.400 0.013 0.000 0.879 321 E CB 0.594 30.290 29.700 -0.006 0.000 0.997 321 E HN 0.307 nan 8.360 nan 0.000 0.478 322 N N 1.539 120.276 118.700 0.060 0.000 2.642 322 N HA 0.067 4.813 4.740 0.010 0.000 0.308 322 N C -0.488 175.160 175.510 0.231 0.000 1.914 322 N CA -0.185 53.003 53.050 0.229 0.000 0.893 322 N CB 0.909 39.463 38.487 0.112 0.000 1.322 322 N HN -0.169 nan 8.380 nan 0.000 0.490 323 K N 1.477 121.940 120.400 0.105 0.000 2.326 323 K HA 0.196 4.522 4.320 0.010 0.000 0.275 323 K C 0.172 176.635 176.600 -0.230 0.000 1.018 323 K CA 0.133 56.406 56.287 -0.022 0.000 0.962 323 K CB 0.947 33.443 32.500 -0.006 0.000 0.953 323 K HN 0.301 nan 8.250 nan 0.000 0.475 324 N N 2.600 121.136 118.700 -0.273 0.000 2.555 324 N HA 0.147 4.893 4.740 0.010 0.000 0.265 324 N C -2.454 172.924 175.510 -0.220 0.000 1.135 324 N CA -1.178 51.597 53.050 -0.459 0.000 0.925 324 N CB 1.899 39.860 38.487 -0.878 0.000 1.662 324 N HN -0.025 nan 8.380 nan 0.000 0.489 325 P HA -0.031 nan 4.420 nan 0.000 0.218 325 P C 0.306 177.565 177.300 -0.069 0.000 1.146 325 P CA 1.183 64.221 63.100 -0.103 0.000 0.813 325 P CB 0.211 31.855 31.700 -0.094 0.000 0.778 326 N N -0.778 117.879 118.700 -0.071 0.000 2.295 326 N HA 0.166 4.912 4.740 0.010 0.000 0.221 326 N C 0.067 175.598 175.510 0.034 0.000 1.129 326 N CA 0.222 53.261 53.050 -0.018 0.000 0.836 326 N CB 0.512 38.993 38.487 -0.010 0.000 1.040 326 N HN 0.250 nan 8.380 nan 0.000 0.494 327 I N 0.693 121.285 120.570 0.036 0.000 2.498 327 I HA 0.210 4.386 4.170 0.010 0.000 0.290 327 I C 0.013 176.184 176.117 0.089 0.000 1.032 327 I CA -0.969 60.404 61.300 0.123 0.000 1.073 327 I CB 2.786 40.867 38.000 0.136 0.000 1.251 327 I HN -0.338 nan 8.210 nan 0.000 0.426 328 V N 5.080 125.073 119.914 0.131 0.000 2.557 328 V HA -0.096 4.030 4.120 0.010 0.000 0.301 328 V C 0.584 176.736 176.094 0.097 0.000 1.026 328 V CA 0.204 62.563 62.300 0.098 0.000 1.137 328 V CB 0.153 32.047 31.823 0.117 0.000 0.917 328 V HN 0.660 nan 8.190 nan 0.000 0.484 329 N N 4.056 122.794 118.700 0.063 0.000 2.452 329 N HA 0.004 4.751 4.740 0.010 0.000 0.266 329 N C -0.664 174.902 175.510 0.094 0.000 1.209 329 N CA -0.002 53.085 53.050 0.061 0.000 0.929 329 N CB 0.138 38.640 38.487 0.025 0.000 1.063 329 N HN 0.631 nan 8.380 nan 0.000 0.472 330 Y N 4.284 124.587 120.300 0.006 0.000 2.359 330 Y HA 0.252 4.806 4.550 0.007 0.000 0.334 330 Y C 0.380 176.294 175.900 0.022 0.000 1.058 330 Y CA -0.169 57.939 58.100 0.013 0.000 1.244 330 Y CB 0.540 38.993 38.460 -0.011 0.000 1.187 330 Y HN 0.585 nan 8.280 nan 0.000 0.510 331 L N 3.690 124.562 121.223 -0.585 0.000 2.362 331 L HA 0.307 4.653 4.340 0.010 0.000 0.204 331 L C -0.056 176.434 176.870 -0.633 0.000 1.060 331 L CA 0.391 54.958 54.840 -0.456 0.000 0.827 331 L CB 0.269 42.236 42.059 -0.153 0.000 1.027 331 L HN 0.612 nan 8.230 nan 0.000 0.474 332 D N -1.582 118.341 120.400 -0.794 0.000 2.764 332 D HA 0.340 4.986 4.640 0.010 0.000 0.293 332 D C -1.604 174.578 176.300 -0.197 0.000 1.287 332 D CA 0.009 53.737 54.000 -0.454 0.000 0.768 332 D CB 1.745 42.475 40.800 -0.115 0.000 1.288 332 D HN -0.020 nan 8.370 nan 0.000 0.426 333 S N -0.266 115.325 115.700 -0.183 0.000 2.550 333 S HA 0.821 5.297 4.470 0.010 0.000 0.270 333 S C -1.631 172.726 174.600 -0.405 0.000 1.145 333 S CA -0.728 57.466 58.200 -0.011 0.000 0.852 333 S CB 1.567 64.880 63.200 0.188 0.000 1.119 333 S HN 0.399 nan 8.310 nan 0.000 0.465 334 Y N -0.107 120.260 120.300 0.111 0.000 2.562 334 Y HA 0.759 5.288 4.550 -0.035 0.000 0.345 334 Y C -1.081 174.805 175.900 -0.024 0.000 1.045 334 Y CA -1.043 57.047 58.100 -0.017 0.000 1.028 334 Y CB 1.940 40.292 38.460 -0.179 0.000 1.297 334 Y HN 0.779 nan 8.280 nan 0.000 0.463 335 L N 2.705 123.981 121.223 0.090 0.000 2.376 335 L HA 0.793 5.139 4.340 0.010 0.000 0.275 335 L C -1.656 175.217 176.870 0.004 0.000 0.987 335 L CA -0.627 54.251 54.840 0.063 0.000 0.828 335 L CB 1.682 43.776 42.059 0.059 0.000 1.249 335 L HN 0.438 nan 8.230 nan 0.000 0.409 336 V N 6.640 126.548 119.914 -0.011 0.000 2.289 336 V HA 0.770 4.896 4.120 0.010 0.000 0.272 336 V C 0.822 176.934 176.094 0.030 0.000 1.026 336 V CA 0.296 62.575 62.300 -0.034 0.000 0.807 336 V CB 0.081 31.834 31.823 -0.115 0.000 1.044 336 V HN 1.137 nan 8.190 nan 0.000 0.443 337 G N 4.572 113.388 108.800 0.027 0.000 2.523 337 G HA2 -0.240 3.726 3.960 0.010 0.000 0.271 337 G HA3 -0.240 3.726 3.960 0.010 0.000 0.271 337 G C 0.262 175.194 174.900 0.054 0.000 1.146 337 G CA 0.459 45.581 45.100 0.037 0.000 0.961 337 G HN 0.545 nan 8.290 nan 0.000 0.549 338 D N 1.848 122.286 120.400 0.064 0.000 2.342 338 D HA 0.193 4.839 4.640 0.010 0.000 0.221 338 D C 0.750 177.113 176.300 0.104 0.000 1.101 338 D CA 0.476 54.518 54.000 0.071 0.000 0.837 338 D CB 0.539 41.373 40.800 0.057 0.000 0.938 338 D HN 0.535 nan 8.370 nan 0.000 0.508 339 E N 1.355 121.637 120.200 0.136 0.000 2.115 339 E HA 0.262 4.618 4.350 0.010 0.000 0.282 339 E C -1.017 175.762 176.600 0.299 0.000 0.987 339 E CA -0.688 55.847 56.400 0.225 0.000 0.797 339 E CB 0.747 30.620 29.700 0.289 0.000 1.086 339 E HN -0.079 nan 8.360 nan 0.000 0.397 340 L N 5.961 127.371 121.223 0.310 0.000 2.295 340 L HA 0.531 4.877 4.340 0.010 0.000 0.285 340 L C -1.780 175.399 176.870 0.515 0.000 1.035 340 L CA -0.348 54.692 54.840 0.333 0.000 0.806 340 L CB 0.581 42.759 42.059 0.199 0.000 1.214 340 L HN 0.516 nan 8.230 nan 0.000 0.426 341 W N 4.895 126.284 121.300 0.148 0.000 2.532 341 W HA 0.663 5.355 4.660 0.053 0.000 0.321 341 W C -1.033 175.594 176.519 0.179 0.000 1.037 341 W CA -0.870 56.574 57.345 0.166 0.000 1.220 341 W CB 1.865 31.449 29.460 0.206 0.000 1.361 341 W HN 0.193 nan 8.180 nan 0.000 0.468 342 V N 4.513 124.633 119.914 0.343 0.000 2.444 342 V HA 0.446 4.572 4.120 0.010 0.000 0.294 342 V C -0.448 175.766 176.094 0.200 0.000 1.022 342 V CA -1.125 61.345 62.300 0.283 0.000 0.850 342 V CB 1.462 33.429 31.823 0.240 0.000 0.992 342 V HN 0.230 nan 8.190 nan 0.000 0.426 343 V N 6.176 126.177 119.914 0.146 0.000 2.370 343 V HA 0.556 4.682 4.120 0.010 0.000 0.279 343 V C 0.064 176.150 176.094 -0.014 0.000 1.029 343 V CA -0.345 61.963 62.300 0.012 0.000 0.870 343 V CB 1.352 33.157 31.823 -0.030 0.000 0.984 343 V HN 0.720 nan 8.190 nan 0.000 0.451 344 M N 3.300 122.911 119.600 0.020 0.000 2.662 344 M HA 0.506 4.992 4.480 0.010 0.000 0.310 344 M C 0.050 176.379 176.300 0.049 0.000 1.204 344 M CA -0.755 54.578 55.300 0.056 0.000 0.891 344 M CB 2.176 34.842 32.600 0.109 0.000 1.732 344 M HN 0.882 nan 8.290 nan 0.000 0.467 345 E N 0.753 120.988 120.200 0.058 0.000 2.392 345 E HA 0.215 4.571 4.350 0.010 0.000 0.259 345 E C -1.580 175.094 176.600 0.123 0.000 1.108 345 E CA -0.350 56.093 56.400 0.071 0.000 0.916 345 E CB 0.750 30.477 29.700 0.045 0.000 0.989 345 E HN 0.517 nan 8.360 nan 0.000 0.432 346 Y N 1.794 122.088 120.300 -0.010 0.000 2.352 346 Y HA 0.411 4.968 4.550 0.010 0.000 0.339 346 Y C -1.423 174.473 175.900 -0.005 0.000 0.992 346 Y CA -1.161 56.933 58.100 -0.011 0.000 1.100 346 Y CB 1.094 39.539 38.460 -0.025 0.000 1.192 346 Y HN 0.482 nan 8.280 nan 0.000 0.458 347 L N 6.589 127.437 121.223 -0.625 0.000 2.305 347 L HA 0.514 4.860 4.340 0.010 0.000 0.284 347 L C 0.686 177.007 176.870 -0.914 0.000 1.013 347 L CA -0.639 53.873 54.840 -0.546 0.000 0.819 347 L CB 1.841 43.743 42.059 -0.260 0.000 1.227 347 L HN 0.936 nan 8.230 nan 0.000 0.417 348 A N 2.478 124.885 122.820 -0.687 0.000 2.238 348 A HA 0.111 4.437 4.320 0.010 0.000 0.208 348 A C 1.619 179.085 177.584 -0.197 0.000 1.177 348 A CA 0.831 52.598 52.037 -0.450 0.000 0.804 348 A CB -0.246 18.672 19.000 -0.136 0.000 0.823 348 A HN 0.880 nan 8.150 nan 0.000 0.482 349 G N -1.014 107.676 108.800 -0.183 0.000 3.233 349 G HA2 0.445 4.411 3.960 0.010 0.000 0.227 349 G HA3 0.445 4.411 3.960 0.010 0.000 0.227 349 G C 0.959 175.813 174.900 -0.076 0.000 1.175 349 G CA 0.546 45.587 45.100 -0.098 0.000 0.781 349 G HN 1.365 nan 8.290 nan 0.000 0.542 350 G N 0.107 108.853 108.800 -0.089 0.000 2.562 350 G HA2 0.007 3.973 3.960 0.010 0.000 0.250 350 G HA3 0.007 3.973 3.960 0.010 0.000 0.250 350 G C 0.338 175.212 174.900 -0.043 0.000 1.269 350 G CA 0.421 45.493 45.100 -0.045 0.000 0.919 350 G HN 1.614 nan 8.290 nan 0.000 0.574 351 S N -1.404 114.284 115.700 -0.021 0.000 2.689 351 S HA 0.671 5.147 4.470 0.010 0.000 0.306 351 S C 1.076 175.670 174.600 -0.010 0.000 1.104 351 S CA 0.258 58.447 58.200 -0.019 0.000 0.973 351 S CB 1.928 65.121 63.200 -0.012 0.000 1.121 351 S HN 1.850 nan 8.310 nan 0.000 0.523 352 L N 1.500 122.719 121.223 -0.008 0.000 2.131 352 L HA 0.033 4.379 4.340 0.010 0.000 0.210 352 L C 2.331 179.215 176.870 0.023 0.000 1.092 352 L CA 2.251 57.095 54.840 0.006 0.000 0.759 352 L CB -1.535 40.531 42.059 0.011 0.000 0.903 352 L HN 0.969 nan 8.230 nan 0.000 0.435 353 T N -0.513 114.056 114.554 0.025 0.000 2.720 353 T HA -0.181 4.175 4.350 0.010 0.000 0.268 353 T C 1.468 176.188 174.700 0.034 0.000 1.037 353 T CA 1.585 63.712 62.100 0.044 0.000 1.144 353 T CB -0.396 68.498 68.868 0.043 0.000 0.864 353 T HN 0.423 nan 8.240 nan 0.000 0.444 354 D N 0.815 121.227 120.400 0.020 0.000 2.123 354 D HA -0.063 4.584 4.640 0.010 0.000 0.196 354 D C 2.287 178.596 176.300 0.015 0.000 0.992 354 D CA 0.738 54.747 54.000 0.016 0.000 0.833 354 D CB -0.492 40.313 40.800 0.008 0.000 0.954 354 D HN 0.227 nan 8.370 nan 0.000 0.455 355 V N 1.432 121.354 119.914 0.013 0.000 2.358 355 V HA -0.188 3.938 4.120 0.010 0.000 0.246 355 V C 2.744 178.850 176.094 0.020 0.000 1.047 355 V CA 1.624 63.931 62.300 0.012 0.000 1.035 355 V CB -0.458 31.369 31.823 0.007 0.000 0.658 355 V HN 0.176 nan 8.190 nan 0.000 0.452 356 V N -0.589 119.344 119.914 0.031 0.000 2.809 356 V HA -0.113 4.013 4.120 0.010 0.000 0.256 356 V C 2.238 178.349 176.094 0.029 0.000 1.080 356 V CA 2.133 64.454 62.300 0.036 0.000 1.102 356 V CB -1.108 30.748 31.823 0.056 0.000 0.705 356 V HN 0.686 nan 8.190 nan 0.000 0.475 357 T N -3.281 111.290 114.554 0.027 0.000 3.057 357 T HA 0.153 4.509 4.350 0.010 0.000 0.254 357 T C 1.482 176.190 174.700 0.014 0.000 1.094 357 T CA 0.756 62.868 62.100 0.020 0.000 1.088 357 T CB 0.021 68.903 68.868 0.023 0.000 0.934 357 T HN 0.516 nan 8.240 nan 0.000 0.497 358 E N 1.485 121.692 120.200 0.013 0.000 2.490 358 E HA 0.185 4.541 4.350 0.010 0.000 0.209 358 E C 1.022 177.627 176.600 0.008 0.000 0.971 358 E CA 0.515 56.920 56.400 0.009 0.000 0.988 358 E CB 1.073 30.778 29.700 0.008 0.000 1.029 358 E HN 0.762 nan 8.360 nan 0.000 0.496 359 T N -2.623 111.937 114.554 0.009 0.000 2.831 359 T HA 0.450 4.806 4.350 0.010 0.000 0.287 359 T C -0.539 174.168 174.700 0.011 0.000 1.070 359 T CA -0.880 61.224 62.100 0.008 0.000 1.010 359 T CB 1.944 70.816 68.868 0.005 0.000 1.264 359 T HN 0.001 nan 8.240 nan 0.000 0.532 360 C N 2.447 121.753 119.300 0.011 0.000 2.321 360 C HA 0.693 5.159 4.460 0.010 0.000 0.323 360 C C 0.047 175.048 174.990 0.017 0.000 1.191 360 C CA -0.768 58.260 59.018 0.016 0.000 1.455 360 C CB -1.563 26.185 27.740 0.013 0.000 2.083 360 C HN 0.878 nan 8.230 nan 0.000 0.442 361 M N 5.050 124.664 119.600 0.024 0.000 2.233 361 M HA 0.289 4.775 4.480 0.010 0.000 0.350 361 M C 0.189 176.505 176.300 0.026 0.000 1.176 361 M CA 0.221 55.532 55.300 0.019 0.000 1.150 361 M CB 0.809 33.423 32.600 0.023 0.000 1.530 361 M HN 0.782 nan 8.290 nan 0.000 0.459 362 D N 0.865 121.269 120.400 0.006 0.000 2.388 362 D HA 0.142 4.788 4.640 0.010 0.000 0.254 362 D C 0.363 176.657 176.300 -0.010 0.000 1.111 362 D CA -0.525 53.481 54.000 0.011 0.000 0.993 362 D CB 0.609 41.407 40.800 -0.003 0.000 1.118 362 D HN 0.598 nan 8.370 nan 0.000 0.502 363 E N 0.042 120.242 120.200 0.000 0.000 2.160 363 E HA -0.129 4.227 4.350 0.010 0.000 0.195 363 E C 1.975 178.468 176.600 -0.179 0.000 0.991 363 E CA 1.176 57.541 56.400 -0.058 0.000 0.810 363 E CB -0.312 29.413 29.700 0.042 0.000 0.742 363 E HN 0.726 nan 8.360 nan 0.000 0.466 364 G N 1.031 109.743 108.800 -0.146 0.000 2.408 364 G HA2 -0.279 3.687 3.960 0.010 0.000 0.217 364 G HA3 -0.279 3.687 3.960 0.010 0.000 0.217 364 G C 1.427 176.204 174.900 -0.205 0.000 1.150 364 G CA 0.413 45.394 45.100 -0.199 0.000 0.776 364 G HN 0.199 nan 8.290 nan 0.000 0.542 365 Q N -0.336 119.381 119.800 -0.139 0.000 2.083 365 Q HA 0.110 4.456 4.340 0.010 0.000 0.198 365 Q C 2.573 178.495 176.000 -0.129 0.000 0.969 365 Q CA 0.702 56.438 55.803 -0.113 0.000 0.838 365 Q CB -0.116 28.584 28.738 -0.064 0.000 0.900 365 Q HN 0.501 nan 8.270 nan 0.000 0.436 366 I N 0.658 121.150 120.570 -0.131 0.000 2.226 366 I HA -0.266 3.911 4.170 0.010 0.000 0.245 366 I C 2.397 178.381 176.117 -0.223 0.000 1.100 366 I CA 0.931 62.167 61.300 -0.107 0.000 1.374 366 I CB -0.395 37.564 38.000 -0.068 0.000 1.057 366 I HN 0.164 nan 8.210 nan 0.000 0.413 367 A N 0.803 123.324 122.820 -0.499 0.000 1.933 367 A HA -0.172 4.154 4.320 0.010 0.000 0.218 367 A C 2.542 179.842 177.584 -0.474 0.000 1.175 367 A CA 1.877 53.380 52.037 -0.890 0.000 0.628 367 A CB -0.758 17.424 19.000 -1.363 0.000 0.814 367 A HN 0.442 nan 8.150 nan 0.000 0.444 368 A N -0.621 122.009 122.820 -0.316 0.000 1.877 368 A HA 0.001 4.327 4.320 0.010 0.000 0.216 368 A C 2.240 179.743 177.584 -0.136 0.000 1.186 368 A CA 1.786 53.702 52.037 -0.201 0.000 0.620 368 A CB -0.942 17.967 19.000 -0.152 0.000 0.822 368 A HN 0.381 nan 8.150 nan 0.000 0.443 369 V N -0.836 119.013 119.914 -0.108 0.000 2.343 369 V HA -0.310 3.816 4.120 0.010 0.000 0.247 369 V C 2.670 178.747 176.094 -0.028 0.000 1.051 369 V CA 2.030 64.299 62.300 -0.052 0.000 1.036 369 V CB -1.024 30.784 31.823 -0.024 0.000 0.654 369 V HN 0.714 nan 8.190 nan 0.000 0.451 370 C N -0.497 118.782 119.300 -0.035 0.000 2.413 370 C HA -0.162 4.304 4.460 0.010 0.000 0.277 370 C C 2.921 177.925 174.990 0.023 0.000 1.265 370 C CA 1.470 60.511 59.018 0.038 0.000 1.752 370 C CB -1.174 26.580 27.740 0.024 0.000 1.998 370 C HN 0.547 nan 8.230 nan 0.000 0.489 371 R N 0.887 121.345 120.500 -0.070 0.000 2.066 371 R HA -0.118 4.228 4.340 0.010 0.000 0.232 371 R C 2.141 178.435 176.300 -0.010 0.000 1.131 371 R CA 1.445 57.519 56.100 -0.044 0.000 0.955 371 R CB -0.243 29.995 30.300 -0.103 0.000 0.851 371 R HN 0.487 nan 8.270 nan 0.000 0.432 372 E N 0.299 120.484 120.200 -0.026 0.000 2.110 372 E HA -0.188 4.168 4.350 0.010 0.000 0.193 372 E C 2.132 178.737 176.600 0.007 0.000 0.988 372 E CA 1.233 57.624 56.400 -0.014 0.000 0.804 372 E CB -0.440 29.243 29.700 -0.027 0.000 0.745 372 E HN 0.446 nan 8.360 nan 0.000 0.458 373 C N 0.625 119.935 119.300 0.017 0.000 2.440 373 C HA -0.029 4.437 4.460 0.010 0.000 0.278 373 C C 2.845 177.859 174.990 0.040 0.000 1.295 373 C CA 0.185 59.217 59.018 0.025 0.000 1.738 373 C CB -1.077 26.683 27.740 0.034 0.000 1.987 373 C HN 0.349 nan 8.230 nan 0.000 0.492 374 L N 0.300 121.563 121.223 0.067 0.000 2.141 374 L HA -0.200 4.146 4.340 0.010 0.000 0.209 374 L C 2.740 179.646 176.870 0.060 0.000 1.094 374 L CA 1.365 56.252 54.840 0.080 0.000 0.763 374 L CB -0.562 41.579 42.059 0.136 0.000 0.908 374 L HN 0.474 nan 8.230 nan 0.000 0.437 375 Q N -0.582 119.249 119.800 0.053 0.000 2.079 375 Q HA -0.180 4.166 4.340 0.010 0.000 0.200 375 Q C 2.435 178.486 176.000 0.086 0.000 0.974 375 Q CA 1.579 57.416 55.803 0.057 0.000 0.840 375 Q CB -0.219 28.535 28.738 0.026 0.000 0.898 375 Q HN 0.567 nan 8.270 nan 0.000 0.430 376 A N 0.772 123.636 122.820 0.074 0.000 1.898 376 A HA -0.133 4.193 4.320 0.010 0.000 0.216 376 A C 2.049 179.714 177.584 0.135 0.000 1.181 376 A CA 0.995 53.112 52.037 0.134 0.000 0.620 376 A CB -0.617 18.449 19.000 0.111 0.000 0.819 376 A HN 0.271 nan 8.150 nan 0.000 0.442 377 L N -0.825 120.396 121.223 -0.004 0.000 2.056 377 L HA -0.194 4.152 4.340 0.010 0.000 0.207 377 L C 2.675 179.363 176.870 -0.304 0.000 1.078 377 L CA 1.825 56.514 54.840 -0.252 0.000 0.749 377 L CB -0.570 41.327 42.059 -0.270 0.000 0.901 377 L HN 0.613 nan 8.230 nan 0.000 0.433 378 E N 0.303 120.472 120.200 -0.052 0.000 2.077 378 E HA -0.286 4.070 4.350 0.010 0.000 0.193 378 E C 2.167 178.821 176.600 0.090 0.000 0.989 378 E CA 1.454 57.878 56.400 0.040 0.000 0.800 378 E CB -0.137 29.620 29.700 0.094 0.000 0.746 378 E HN 0.368 nan 8.360 nan 0.000 0.452 379 F N 1.247 121.199 119.950 0.002 0.000 2.102 379 F HA -0.159 4.374 4.527 0.009 0.000 0.298 379 F C 1.877 177.710 175.800 0.055 0.000 1.105 379 F CA 1.425 59.444 58.000 0.031 0.000 1.239 379 F CB -0.304 38.713 39.000 0.029 0.000 0.991 379 F HN -0.002 nan 8.300 nan 0.000 0.474 380 L N -0.442 120.727 121.223 -0.090 0.000 2.017 380 L HA -0.249 4.097 4.340 0.010 0.000 0.208 380 L C 2.586 179.464 176.870 0.012 0.000 1.073 380 L CA 1.847 56.624 54.840 -0.105 0.000 0.745 380 L CB -1.103 41.052 42.059 0.160 0.000 0.894 380 L HN 0.254 nan 8.230 nan 0.000 0.432 381 H N -1.056 118.015 119.070 0.001 0.000 2.387 381 H HA -0.130 4.432 4.556 0.010 0.000 0.299 381 H C 2.511 177.821 175.328 -0.029 0.000 1.090 381 H CA 1.138 57.194 56.048 0.013 0.000 1.332 381 H CB 0.120 29.914 29.762 0.054 0.000 1.386 381 H HN 0.401 nan 8.280 nan 0.000 0.516 382 S N 0.601 116.338 115.700 0.061 0.000 2.474 382 S HA -0.099 4.377 4.470 0.010 0.000 0.235 382 S C 1.225 175.782 174.600 -0.072 0.000 0.997 382 S CA 1.105 59.306 58.200 0.002 0.000 0.949 382 S CB -0.133 63.068 63.200 0.003 0.000 0.766 382 S HN 0.377 nan 8.310 nan 0.000 0.517 383 N N 0.775 119.380 118.700 -0.158 0.000 2.273 383 N HA 0.284 5.030 4.740 0.010 0.000 0.231 383 N C -0.725 174.733 175.510 -0.086 0.000 1.134 383 N CA -0.197 52.745 53.050 -0.181 0.000 0.856 383 N CB 0.303 38.556 38.487 -0.391 0.000 1.068 383 N HN 0.111 nan 8.380 nan 0.000 0.510 384 Q N -0.949 118.837 119.800 -0.024 0.000 2.487 384 Q HA -0.127 4.219 4.340 0.010 0.000 0.279 384 Q C -1.307 174.713 176.000 0.033 0.000 1.228 384 Q CA 0.549 56.355 55.803 0.006 0.000 0.873 384 Q CB -1.836 26.896 28.738 -0.009 0.000 1.260 384 Q HN 0.139 nan 8.270 nan 0.000 0.471 385 V N 0.717 120.679 119.914 0.079 0.000 2.540 385 V HA 0.568 4.694 4.120 0.010 0.000 0.302 385 V C 0.293 176.538 176.094 0.251 0.000 1.035 385 V CA -0.638 61.745 62.300 0.138 0.000 0.873 385 V CB 1.934 33.841 31.823 0.140 0.000 0.992 385 V HN 0.257 nan 8.190 nan 0.000 0.428 386 I N 3.965 124.668 120.570 0.222 0.000 2.378 386 I HA 0.369 4.545 4.170 0.010 0.000 0.291 386 I C 1.248 177.526 176.117 0.269 0.000 0.992 386 I CA -0.624 60.836 61.300 0.266 0.000 1.154 386 I CB 1.519 39.627 38.000 0.181 0.000 1.315 386 I HN 0.751 nan 8.210 nan 0.000 0.448 387 H N 7.305 126.490 119.070 0.193 0.000 2.326 387 H HA -0.013 4.549 4.556 0.010 0.000 0.301 387 H C 0.937 176.300 175.328 0.058 0.000 1.081 387 H CA 1.856 57.931 56.048 0.046 0.000 1.334 387 H CB 0.471 30.198 29.762 -0.059 0.000 1.385 387 H HN 0.621 nan 8.280 nan 0.000 0.504 388 R N -0.613 120.046 120.500 0.265 0.000 3.922 388 R HA -0.183 4.163 4.340 0.010 0.000 0.447 388 R C -0.479 175.925 176.300 0.174 0.000 1.035 388 R CA 1.213 57.414 56.100 0.169 0.000 1.289 388 R CB -1.612 28.764 30.300 0.128 0.000 1.906 388 R HN 0.342 nan 8.270 nan 0.000 0.540 389 D N 0.293 120.918 120.400 0.375 0.000 2.992 389 D HA 0.208 4.854 4.640 0.010 0.000 0.372 389 D C -0.451 175.926 176.300 0.127 0.000 1.374 389 D CA -0.299 53.848 54.000 0.245 0.000 0.769 389 D CB 0.318 41.293 40.800 0.292 0.000 1.215 389 D HN 0.031 nan 8.370 nan 0.000 0.473 390 I N 2.345 122.914 120.570 -0.001 0.000 2.533 390 I HA 0.210 4.387 4.170 0.010 0.000 0.284 390 I C 0.575 176.509 176.117 -0.306 0.000 1.109 390 I CA 0.397 61.566 61.300 -0.219 0.000 1.412 390 I CB 0.117 38.053 38.000 -0.107 0.000 1.396 390 I HN 0.268 nan 8.210 nan 0.000 0.543 391 K N 1.994 122.133 120.400 -0.435 0.000 2.660 391 K HA 0.207 4.533 4.320 0.010 0.000 0.285 391 K C 0.390 176.770 176.600 -0.367 0.000 0.997 391 K CA -0.476 55.337 56.287 -0.790 0.000 0.861 391 K CB 0.629 32.096 32.500 -1.722 0.000 1.469 391 K HN 0.326 nan 8.250 nan 0.000 0.395 392 S N 0.261 115.866 115.700 -0.159 0.000 2.407 392 S HA -0.250 4.226 4.470 0.010 0.000 0.235 392 S C 0.934 175.488 174.600 -0.076 0.000 1.036 392 S CA 1.836 60.014 58.200 -0.036 0.000 1.013 392 S CB -0.689 62.560 63.200 0.082 0.000 0.820 392 S HN 0.657 nan 8.310 nan 0.000 0.476 393 D N 1.888 122.207 120.400 -0.136 0.000 2.263 393 D HA -0.044 4.602 4.640 0.010 0.000 0.208 393 D C 0.800 177.049 176.300 -0.086 0.000 0.971 393 D CA 0.827 54.771 54.000 -0.095 0.000 0.867 393 D CB -0.345 40.388 40.800 -0.113 0.000 0.929 393 D HN 0.453 nan 8.370 nan 0.000 0.492 394 N N 0.412 119.036 118.700 -0.126 0.000 2.268 394 N HA 0.068 4.814 4.740 0.010 0.000 0.204 394 N C -0.175 175.285 175.510 -0.084 0.000 1.124 394 N CA 0.061 53.055 53.050 -0.092 0.000 0.838 394 N CB 0.940 39.362 38.487 -0.108 0.000 0.994 394 N HN 0.135 nan 8.380 nan 0.000 0.489 395 I N 2.079 122.606 120.570 -0.072 0.000 2.354 395 I HA 0.309 4.485 4.170 0.010 0.000 0.286 395 I C 0.057 176.155 176.117 -0.032 0.000 1.007 395 I CA -0.489 60.781 61.300 -0.049 0.000 1.167 395 I CB 0.883 38.856 38.000 -0.043 0.000 1.320 395 I HN -0.219 nan 8.210 nan 0.000 0.458 396 L N 6.543 127.752 121.223 -0.025 0.000 2.343 396 L HA 0.608 4.954 4.340 0.010 0.000 0.275 396 L C -0.335 176.507 176.870 -0.046 0.000 1.056 396 L CA -0.791 54.028 54.840 -0.035 0.000 0.804 396 L CB 1.652 43.692 42.059 -0.032 0.000 1.203 396 L HN 0.330 nan 8.230 nan 0.000 0.440 397 L N 1.051 122.236 121.223 -0.064 0.000 2.362 397 L HA 0.671 5.017 4.340 0.010 0.000 0.271 397 L C 0.391 177.203 176.870 -0.096 0.000 1.002 397 L CA -0.585 54.215 54.840 -0.066 0.000 0.818 397 L CB 1.882 43.910 42.059 -0.052 0.000 1.298 397 L HN 0.630 nan 8.230 nan 0.000 0.420 398 G N 1.104 109.854 108.800 -0.084 0.000 2.477 398 G HA2 0.361 4.327 3.960 0.010 0.000 0.304 398 G HA3 0.361 4.327 3.960 0.010 0.000 0.304 398 G C 0.693 175.548 174.900 -0.075 0.000 1.175 398 G CA -0.643 44.400 45.100 -0.095 0.000 0.907 398 G HN 0.504 nan 8.290 nan 0.000 0.509 399 M N 0.881 120.438 119.600 -0.071 0.000 2.358 399 M HA -0.046 4.441 4.480 0.010 0.000 0.264 399 M C 1.798 178.075 176.300 -0.039 0.000 1.064 399 M CA 1.022 56.293 55.300 -0.049 0.000 1.093 399 M CB -0.703 31.875 32.600 -0.037 0.000 1.401 399 M HN 0.718 nan 8.290 nan 0.000 0.440 400 D N -1.177 119.200 120.400 -0.040 0.000 2.340 400 D HA 0.162 4.808 4.640 0.010 0.000 0.220 400 D C 1.319 177.596 176.300 -0.037 0.000 1.039 400 D CA 0.889 54.869 54.000 -0.034 0.000 0.866 400 D CB -0.408 40.373 40.800 -0.032 0.000 0.913 400 D HN 0.440 nan 8.370 nan 0.000 0.523 401 G N -0.396 108.379 108.800 -0.042 0.000 2.144 401 G HA2 -0.248 3.718 3.960 0.010 0.000 0.218 401 G HA3 -0.248 3.718 3.960 0.010 0.000 0.218 401 G C 0.201 175.075 174.900 -0.044 0.000 0.988 401 G CA 0.077 45.151 45.100 -0.043 0.000 0.659 401 G HN 0.381 nan 8.290 nan 0.000 0.522 402 S N -0.603 115.071 115.700 -0.045 0.000 2.562 402 S HA 0.482 4.958 4.470 0.010 0.000 0.281 402 S C 0.426 175.001 174.600 -0.042 0.000 1.333 402 S CA 0.049 58.223 58.200 -0.043 0.000 1.052 402 S CB 2.064 65.239 63.200 -0.043 0.000 0.884 402 S HN 0.790 nan 8.310 nan 0.000 0.506 403 V N 4.294 124.186 119.914 -0.035 0.000 2.407 403 V HA 0.451 4.577 4.120 0.010 0.000 0.291 403 V C -0.244 175.839 176.094 -0.018 0.000 1.018 403 V CA -0.595 61.687 62.300 -0.029 0.000 0.842 403 V CB 1.289 33.095 31.823 -0.029 0.000 0.996 403 V HN 0.765 nan 8.190 nan 0.000 0.426 404 K N 4.087 124.481 120.400 -0.011 0.000 2.422 404 K HA 0.626 4.952 4.320 0.010 0.000 0.251 404 K C -1.306 175.312 176.600 0.030 0.000 0.933 404 K CA -0.983 55.312 56.287 0.014 0.000 0.798 404 K CB 2.983 35.494 32.500 0.019 0.000 1.238 404 K HN 0.449 nan 8.250 nan 0.000 0.428 405 L N 1.216 122.478 121.223 0.066 0.000 2.350 405 L HA 0.454 4.800 4.340 0.010 0.000 0.275 405 L C -0.133 176.848 176.870 0.184 0.000 1.099 405 L CA 0.868 55.744 54.840 0.059 0.000 0.808 405 L CB 1.563 43.652 42.059 0.049 0.000 1.149 405 L HN 0.745 nan 8.230 nan 0.000 0.442 406 T N 2.000 116.631 114.554 0.128 0.000 2.716 406 T HA 0.397 4.753 4.350 0.010 0.000 0.286 406 T C -1.541 173.233 174.700 0.124 0.000 1.052 406 T CA -0.217 62.017 62.100 0.223 0.000 1.024 406 T CB 0.774 69.728 68.868 0.143 0.000 1.349 406 T HN 0.827 nan 8.240 nan 0.000 0.525 407 D N 0.439 120.921 120.400 0.138 0.000 4.044 407 D HA -0.144 4.502 4.640 0.010 0.000 0.242 407 D C -0.616 175.492 176.300 -0.320 0.000 1.076 407 D CA 0.416 54.404 54.000 -0.020 0.000 1.171 407 D CB -1.110 39.657 40.800 -0.056 0.000 0.866 407 D HN 0.429 nan 8.370 nan 0.000 0.413 408 F N 0.483 120.354 119.950 -0.132 0.000 2.668 408 F HA 0.341 4.875 4.527 0.011 0.000 0.297 408 F C 2.244 177.911 175.800 -0.221 0.000 1.124 408 F CA 0.218 58.093 58.000 -0.210 0.000 1.353 408 F CB 0.639 39.581 39.000 -0.097 0.000 0.992 408 F HN 0.367 nan 8.300 nan 0.000 0.524 409 G N -0.666 107.991 108.800 -0.239 0.000 2.498 409 G HA2 -0.205 3.762 3.960 0.010 0.000 0.219 409 G HA3 -0.205 3.762 3.960 0.010 0.000 0.219 409 G C 1.123 175.775 174.900 -0.412 0.000 1.119 409 G CA 0.603 45.478 45.100 -0.375 0.000 0.766 409 G HN 0.455 nan 8.290 nan 0.000 0.552 410 F N 0.268 120.148 119.950 -0.115 0.000 2.724 410 F HA 0.212 4.747 4.527 0.012 0.000 0.310 410 F C 1.658 177.410 175.800 -0.080 0.000 1.107 410 F CA -1.446 56.504 58.000 -0.083 0.000 1.218 410 F CB 0.047 38.998 39.000 -0.082 0.000 1.042 410 F HN 0.124 nan 8.300 nan 0.000 0.540 411 C N 1.275 120.602 119.300 0.044 0.000 2.705 411 C HA 0.765 5.231 4.460 0.010 0.000 0.382 411 C C 0.560 175.617 174.990 0.112 0.000 1.322 411 C CA -0.643 58.415 59.018 0.067 0.000 2.290 411 C CB 0.225 28.043 27.740 0.130 0.000 2.650 411 C HN 0.390 nan 8.230 nan 0.000 0.695 412 A N 2.073 124.965 122.820 0.120 0.000 2.435 412 A HA 0.705 5.031 4.320 0.010 0.000 0.304 412 A C -0.802 176.829 177.584 0.078 0.000 1.064 412 A CA -0.519 51.573 52.037 0.091 0.000 0.727 412 A CB 1.035 20.088 19.000 0.088 0.000 1.284 412 A HN 0.935 nan 8.150 nan 0.000 0.415 413 Q N 1.475 121.302 119.800 0.046 0.000 2.322 413 Q HA 0.583 4.929 4.340 0.010 0.000 0.265 413 Q C -0.538 175.467 176.000 0.008 0.000 0.985 413 Q CA -0.383 55.438 55.803 0.030 0.000 0.849 413 Q CB 2.140 30.890 28.738 0.020 0.000 1.274 413 Q HN 0.791 nan 8.270 nan 0.000 0.449 414 I N -1.302 119.269 120.570 0.001 0.000 3.217 414 I HA 0.788 4.964 4.170 0.010 0.000 0.308 414 I C -0.069 176.038 176.117 -0.017 0.000 1.091 414 I CA -0.759 60.531 61.300 -0.018 0.000 1.013 414 I CB 2.295 40.278 38.000 -0.029 0.000 1.250 414 I HN 0.596 nan 8.210 nan 0.000 0.496 415 T N -2.090 112.451 114.554 -0.023 0.000 2.731 415 T HA 0.500 4.856 4.350 0.010 0.000 0.300 415 T C -2.455 172.233 174.700 -0.020 0.000 1.283 415 T CA -1.311 60.778 62.100 -0.018 0.000 1.005 415 T CB 1.133 69.991 68.868 -0.016 0.000 1.420 415 T HN 0.355 nan 8.240 nan 0.000 0.503 416 P HA -0.088 nan 4.420 nan 0.000 0.215 416 P C 1.490 178.778 177.300 -0.020 0.000 1.157 416 P CA 1.292 64.383 63.100 -0.015 0.000 0.874 416 P CB 0.088 31.781 31.700 -0.011 0.000 0.790 417 E N -0.294 119.894 120.200 -0.020 0.000 2.002 417 E HA -0.192 4.164 4.350 0.010 0.000 0.205 417 E C 1.041 177.623 176.600 -0.031 0.000 1.020 417 E CA 1.103 57.490 56.400 -0.022 0.000 0.856 417 E CB -0.320 29.368 29.700 -0.021 0.000 0.788 417 E HN 0.301 nan 8.360 nan 0.000 0.477 418 Q N 0.785 120.564 119.800 -0.034 0.000 3.122 418 Q HA 0.049 4.395 4.340 0.010 0.000 0.360 418 Q C 0.965 176.932 176.000 -0.055 0.000 1.300 418 Q CA -0.151 55.624 55.803 -0.047 0.000 0.982 418 Q CB 0.614 29.327 28.738 -0.042 0.000 1.534 418 Q HN 0.178 nan 8.270 nan 0.000 0.474 419 S N 0.043 115.711 115.700 -0.055 0.000 2.489 419 S HA 0.005 4.481 4.470 0.010 0.000 0.228 419 S C 0.492 175.043 174.600 -0.083 0.000 0.995 419 S CA 0.451 58.618 58.200 -0.056 0.000 0.934 419 S CB 0.352 63.526 63.200 -0.043 0.000 0.771 419 S HN 0.206 nan 8.310 nan 0.000 0.522 420 K N 0.394 120.725 120.400 -0.114 0.000 2.375 420 K HA 0.581 4.907 4.320 0.010 0.000 0.249 420 K C -0.538 175.888 176.600 -0.290 0.000 0.942 420 K CA -0.943 55.230 56.287 -0.189 0.000 0.806 420 K CB 1.353 33.762 32.500 -0.153 0.000 1.227 420 K HN -0.030 nan 8.250 nan 0.000 0.430 421 R N -0.050 120.110 120.500 -0.568 0.000 2.893 421 R HA 0.433 4.780 4.340 0.010 0.000 0.245 421 R C 0.304 176.094 176.300 -0.850 0.000 1.192 421 R CA -0.513 55.187 56.100 -0.668 0.000 1.077 421 R CB 1.479 31.366 30.300 -0.687 0.000 1.253 421 R HN 0.900 nan 8.270 nan 0.000 0.505 422 S N -2.064 113.366 115.700 -0.449 0.000 2.615 422 S HA 0.126 4.602 4.470 0.010 0.000 0.277 422 S C -0.489 174.173 174.600 0.105 0.000 1.068 422 S CA -0.502 57.618 58.200 -0.134 0.000 1.315 422 S CB 0.295 63.443 63.200 -0.086 0.000 1.193 422 S HN 0.464 nan 8.310 nan 0.000 0.656 423 E N 2.279 122.525 120.200 0.076 0.000 2.415 423 E HA 0.271 4.627 4.350 0.010 0.000 0.263 423 E C -0.490 176.200 176.600 0.151 0.000 0.995 423 E CA 0.575 57.032 56.400 0.094 0.000 0.915 423 E CB 0.241 29.975 29.700 0.056 0.000 0.951 423 E HN 0.445 nan 8.360 nan 0.000 0.449 424 M N 3.725 123.350 119.600 0.043 0.000 2.261 424 M HA 0.083 4.569 4.480 0.010 0.000 0.349 424 M C 0.372 176.598 176.300 -0.122 0.000 1.305 424 M CA -0.255 55.025 55.300 -0.035 0.000 1.240 424 M CB 0.439 33.009 32.600 -0.050 0.000 1.394 424 M HN 0.547 nan 8.290 nan 0.000 0.438 425 V N -0.031 119.771 119.914 -0.187 0.000 3.484 425 V HA 0.408 4.534 4.120 0.010 0.000 0.252 425 V C 1.007 176.753 176.094 -0.580 0.000 1.282 425 V CA 0.252 62.292 62.300 -0.434 0.000 1.104 425 V CB -0.552 31.020 31.823 -0.419 0.000 0.868 425 V HN 0.727 nan 8.190 nan 0.000 0.457 426 G N 1.030 109.647 108.800 -0.305 0.000 2.683 426 G HA2 0.377 4.343 3.960 0.010 0.000 0.260 426 G HA3 0.377 4.343 3.960 0.010 0.000 0.260 426 G C -0.142 174.693 174.900 -0.109 0.000 1.238 426 G CA 0.331 45.322 45.100 -0.182 0.000 0.934 426 G HN 0.344 nan 8.290 nan 0.000 0.534 427 T N 2.455 117.029 114.554 0.033 0.000 2.749 427 T HA 0.297 4.653 4.350 0.010 0.000 0.295 427 T C -1.300 173.532 174.700 0.220 0.000 0.936 427 T CA -0.804 61.386 62.100 0.149 0.000 1.060 427 T CB 1.696 70.695 68.868 0.218 0.000 0.904 427 T HN 0.213 nan 8.240 nan 0.000 0.500 428 P HA -0.240 nan 4.420 nan 0.000 0.221 428 P C 0.888 178.142 177.300 -0.076 0.000 1.160 428 P CA 1.682 64.697 63.100 -0.143 0.000 0.933 428 P CB -0.101 31.352 31.700 -0.412 0.000 0.793 429 Y N -3.225 117.188 120.300 0.188 0.000 2.403 429 Y HA -0.137 4.419 4.550 0.010 0.000 0.291 429 Y C 2.175 178.019 175.900 -0.093 0.000 1.143 429 Y CA 0.577 58.645 58.100 -0.053 0.000 1.257 429 Y CB -0.790 37.412 38.460 -0.430 0.000 0.984 429 Y HN 0.175 nan 8.280 nan 0.000 0.550 430 W N -1.090 120.356 121.300 0.242 0.000 3.127 430 W HA 0.268 4.935 4.660 0.012 0.000 0.344 430 W C -0.020 176.646 176.519 0.246 0.000 1.151 430 W CA -0.334 57.159 57.345 0.246 0.000 1.765 430 W CB 0.061 29.629 29.460 0.179 0.000 1.085 430 W HN -0.020 nan 8.180 nan 0.000 0.596 431 M N 0.885 120.656 119.600 0.285 0.000 2.228 431 M HA 0.256 4.742 4.480 0.010 0.000 0.351 431 M C 0.730 176.863 176.300 -0.277 0.000 1.233 431 M CA 0.069 55.382 55.300 0.021 0.000 1.129 431 M CB 0.860 33.410 32.600 -0.083 0.000 1.604 431 M HN -0.227 nan 8.290 nan 0.000 0.457 432 A N 5.030 127.527 122.820 -0.538 0.000 2.407 432 A HA 0.317 4.643 4.320 0.010 0.000 0.248 432 A C -1.828 175.252 177.584 -0.839 0.000 1.082 432 A CA -1.344 49.987 52.037 -1.178 0.000 0.785 432 A CB -0.288 18.333 19.000 -0.632 0.000 1.020 432 A HN 0.619 nan 8.150 nan 0.000 0.489 433 P HA -0.214 nan 4.420 nan 0.000 0.216 433 P C 1.287 178.388 177.300 -0.332 0.000 1.150 433 P CA 1.621 64.400 63.100 -0.535 0.000 0.837 433 P CB 0.095 31.496 31.700 -0.499 0.000 0.786 434 E N -0.033 119.986 120.200 -0.302 0.000 2.268 434 E HA -0.097 4.259 4.350 0.010 0.000 0.195 434 E C 1.724 178.266 176.600 -0.097 0.000 0.995 434 E CA 1.047 57.358 56.400 -0.149 0.000 0.836 434 E CB -1.298 28.354 29.700 -0.080 0.000 0.763 434 E HN 0.103 nan 8.360 nan 0.000 0.491 435 V N 1.187 120.979 119.914 -0.203 0.000 2.490 435 V HA -0.198 3.928 4.120 0.010 0.000 0.250 435 V C 2.351 178.396 176.094 -0.081 0.000 1.061 435 V CA 1.487 63.677 62.300 -0.183 0.000 1.064 435 V CB -0.123 31.454 31.823 -0.410 0.000 0.670 435 V HN 0.167 nan 8.190 nan 0.000 0.461 436 V N -0.110 119.731 119.914 -0.122 0.000 2.627 436 V HA -0.100 4.026 4.120 0.010 0.000 0.239 436 V C 2.685 178.739 176.094 -0.067 0.000 1.077 436 V CA 1.695 63.943 62.300 -0.086 0.000 1.103 436 V CB -0.444 31.317 31.823 -0.104 0.000 0.802 436 V HN 0.708 nan 8.190 nan 0.000 0.482 437 T N -0.573 113.926 114.554 -0.091 0.000 2.897 437 T HA -0.022 4.334 4.350 0.010 0.000 0.271 437 T C 0.922 175.598 174.700 -0.041 0.000 1.084 437 T CA 1.913 63.971 62.100 -0.069 0.000 1.123 437 T CB -0.371 68.445 68.868 -0.088 0.000 0.865 437 T HN 0.650 nan 8.240 nan 0.000 0.496 438 R N 0.241 120.724 120.500 -0.029 0.000 3.278 438 R HA 0.909 5.255 4.340 0.010 0.000 0.256 438 R C -0.150 176.160 176.300 0.016 0.000 1.230 438 R CA -0.180 55.914 56.100 -0.009 0.000 1.006 438 R CB -0.189 30.106 30.300 -0.009 0.000 1.440 438 R HN 0.630 nan 8.270 nan 0.000 0.449 439 K N -1.333 119.076 120.400 0.015 0.000 2.307 439 K HA 0.925 5.251 4.320 0.010 0.000 0.239 439 K C 0.695 177.295 176.600 0.000 0.000 1.083 439 K CA 0.155 56.450 56.287 0.013 0.000 0.913 439 K CB 0.570 33.060 32.500 -0.016 0.000 1.322 439 K HN 2.589 nan 8.250 nan 0.000 0.514 440 A N 0.403 123.176 122.820 -0.078 0.000 1.658 440 A HA 0.097 4.423 4.320 0.010 0.000 0.220 440 A C -0.174 177.376 177.584 -0.056 0.000 1.266 440 A CA 1.452 53.411 52.037 -0.130 0.000 0.697 440 A CB -2.445 16.508 19.000 -0.078 0.000 1.180 440 A HN 2.006 nan 8.150 nan 0.000 0.226 441 Y N -0.252 120.023 120.300 -0.042 0.000 2.598 441 Y HA 0.889 5.445 4.550 0.010 0.000 0.340 441 Y C 0.674 176.549 175.900 -0.042 0.000 1.038 441 Y CA -0.804 57.268 58.100 -0.047 0.000 1.100 441 Y CB 0.921 39.347 38.460 -0.056 0.000 1.281 441 Y HN 0.921 nan 8.280 nan 0.000 0.488 442 G N -0.118 108.792 108.800 0.182 0.000 3.209 442 G HA2 0.474 4.440 3.960 0.010 0.000 0.236 442 G HA3 0.474 4.440 3.960 0.010 0.000 0.236 442 G C -2.391 172.558 174.900 0.082 0.000 1.329 442 G CA -1.970 43.172 45.100 0.069 0.000 1.015 442 G HN 0.403 nan 8.290 nan 0.000 0.571 443 P HA -0.033 nan 4.420 nan 0.000 0.218 443 P C 1.409 178.591 177.300 -0.196 0.000 1.146 443 P CA 1.139 64.027 63.100 -0.354 0.000 0.813 443 P CB 0.180 31.453 31.700 -0.711 0.000 0.778 444 K N -0.314 120.065 120.400 -0.034 0.000 2.574 444 K HA -0.048 4.278 4.320 0.010 0.000 0.193 444 K C 1.633 178.313 176.600 0.134 0.000 1.035 444 K CA 0.837 57.170 56.287 0.077 0.000 0.982 444 K CB -0.491 32.056 32.500 0.078 0.000 0.795 444 K HN 0.186 nan 8.250 nan 0.000 0.491 445 V N -1.713 118.262 119.914 0.103 0.000 2.667 445 V HA -0.168 3.958 4.120 0.010 0.000 0.252 445 V C 1.360 177.560 176.094 0.177 0.000 1.065 445 V CA 1.554 63.900 62.300 0.077 0.000 1.083 445 V CB -0.237 31.519 31.823 -0.112 0.000 0.692 445 V HN 0.097 nan 8.190 nan 0.000 0.468 446 D N 0.665 121.191 120.400 0.209 0.000 2.183 446 D HA -0.013 4.633 4.640 0.010 0.000 0.203 446 D C 2.157 178.595 176.300 0.231 0.000 0.969 446 D CA 1.093 55.241 54.000 0.247 0.000 0.842 446 D CB 0.010 41.026 40.800 0.360 0.000 0.957 446 D HN 0.398 nan 8.370 nan 0.000 0.484 447 I N 0.424 121.137 120.570 0.239 0.000 2.252 447 I HA -0.193 3.984 4.170 0.010 0.000 0.245 447 I C 2.341 178.542 176.117 0.141 0.000 1.102 447 I CA 0.638 62.037 61.300 0.165 0.000 1.385 447 I CB -1.037 37.047 38.000 0.139 0.000 1.064 447 I HN 0.258 nan 8.210 nan 0.000 0.414 448 W N 2.221 123.541 121.300 0.034 0.000 2.355 448 W HA -0.214 4.452 4.660 0.010 0.000 0.309 448 W C 2.493 179.050 176.519 0.064 0.000 1.206 448 W CA 1.812 59.169 57.345 0.020 0.000 1.284 448 W CB -0.471 28.995 29.460 0.010 0.000 1.145 448 W HN 0.086 nan 8.180 nan 0.000 0.502 449 S N 1.414 117.350 115.700 0.392 0.000 2.383 449 S HA -0.242 4.234 4.470 0.010 0.000 0.229 449 S C 1.740 176.479 174.600 0.233 0.000 1.030 449 S CA 1.564 59.986 58.200 0.369 0.000 1.002 449 S CB -0.849 62.542 63.200 0.319 0.000 0.829 449 S HN 0.299 nan 8.310 nan 0.000 0.467 450 L N 2.237 123.544 121.223 0.140 0.000 2.083 450 L HA 0.030 4.376 4.340 0.010 0.000 0.209 450 L C 2.205 179.119 176.870 0.074 0.000 1.083 450 L CA 2.000 56.908 54.840 0.114 0.000 0.752 450 L CB -1.277 40.847 42.059 0.107 0.000 0.899 450 L HN 0.282 nan 8.230 nan 0.000 0.433 451 G N -0.080 108.680 108.800 -0.067 0.000 2.422 451 G HA2 -0.198 3.768 3.960 0.010 0.000 0.218 451 G HA3 -0.198 3.768 3.960 0.010 0.000 0.218 451 G C 1.481 176.273 174.900 -0.180 0.000 1.146 451 G CA 0.914 45.901 45.100 -0.189 0.000 0.769 451 G HN 0.389 nan 8.290 nan 0.000 0.547 452 I N 0.481 120.953 120.570 -0.164 0.000 2.439 452 I HA -0.014 4.162 4.170 0.010 0.000 0.251 452 I C 2.566 178.711 176.117 0.047 0.000 1.139 452 I CA 0.859 62.081 61.300 -0.130 0.000 1.438 452 I CB -0.826 37.111 38.000 -0.106 0.000 1.085 452 I HN 0.248 nan 8.210 nan 0.000 0.427 453 M N 0.585 120.316 119.600 0.220 0.000 2.229 453 M HA -0.129 4.357 4.480 0.010 0.000 0.264 453 M C 2.278 178.679 176.300 0.169 0.000 1.063 453 M CA 1.675 57.136 55.300 0.270 0.000 1.114 453 M CB -0.007 32.733 32.600 0.232 0.000 1.387 453 M HN 0.189 nan 8.290 nan 0.000 0.420 454 A N 0.390 123.299 122.820 0.149 0.000 1.930 454 A HA -0.110 4.216 4.320 0.010 0.000 0.217 454 A C 1.943 179.594 177.584 0.112 0.000 1.175 454 A CA 1.343 53.501 52.037 0.202 0.000 0.627 454 A CB -0.895 18.283 19.000 0.297 0.000 0.815 454 A HN 0.582 nan 8.150 nan 0.000 0.443 455 I N -0.372 120.194 120.570 -0.008 0.000 2.286 455 I HA -0.248 3.928 4.170 0.010 0.000 0.248 455 I C 2.421 178.516 176.117 -0.037 0.000 1.115 455 I CA 1.378 62.628 61.300 -0.084 0.000 1.392 455 I CB -0.437 37.456 38.000 -0.179 0.000 1.065 455 I HN 0.442 nan 8.210 nan 0.000 0.418 456 E N 0.672 120.879 120.200 0.012 0.000 2.085 456 E HA -0.240 4.117 4.350 0.010 0.000 0.194 456 E C 2.284 178.919 176.600 0.059 0.000 0.994 456 E CA 1.367 57.793 56.400 0.043 0.000 0.801 456 E CB -0.135 29.650 29.700 0.143 0.000 0.743 456 E HN 0.497 nan 8.360 nan 0.000 0.453 457 M N 0.067 119.723 119.600 0.093 0.000 2.296 457 M HA -0.103 4.383 4.480 0.010 0.000 0.265 457 M C 2.059 178.418 176.300 0.099 0.000 1.064 457 M CA 1.106 56.466 55.300 0.100 0.000 1.109 457 M CB -0.054 32.625 32.600 0.131 0.000 1.396 457 M HN 0.128 nan 8.290 nan 0.000 0.430 458 I N -0.535 120.089 120.570 0.090 0.000 2.385 458 I HA -0.154 4.022 4.170 0.010 0.000 0.244 458 I C 1.773 177.896 176.117 0.011 0.000 1.089 458 I CA 1.146 62.485 61.300 0.065 0.000 1.410 458 I CB -0.068 37.934 38.000 0.003 0.000 1.117 458 I HN 0.225 nan 8.210 nan 0.000 0.429 459 E N 0.046 120.233 120.200 -0.022 0.000 2.460 459 E HA 0.176 4.532 4.350 0.010 0.000 0.200 459 E C 1.390 177.970 176.600 -0.035 0.000 1.011 459 E CA 0.598 56.972 56.400 -0.042 0.000 0.912 459 E CB 0.865 30.516 29.700 -0.082 0.000 0.953 459 E HN 0.549 nan 8.360 nan 0.000 0.494 460 G N 1.769 110.559 108.800 -0.017 0.000 2.232 460 G HA2 -0.245 3.721 3.960 0.010 0.000 0.226 460 G HA3 -0.245 3.721 3.960 0.010 0.000 0.226 460 G C 0.036 174.925 174.900 -0.018 0.000 0.996 460 G CA 0.314 45.409 45.100 -0.009 0.000 0.626 460 G HN 0.361 nan 8.290 nan 0.000 0.509 461 E N -0.084 120.081 120.200 -0.059 0.000 2.423 461 E HA 0.558 4.914 4.350 0.010 0.000 0.280 461 E C -3.267 173.215 176.600 -0.196 0.000 1.030 461 E CA -2.160 54.177 56.400 -0.106 0.000 0.812 461 E CB 2.194 31.813 29.700 -0.136 0.000 1.313 461 E HN 0.160 nan 8.360 nan 0.000 0.456 462 P HA 0.265 nan 4.420 nan 0.000 0.276 462 P C -2.538 174.511 177.300 -0.419 0.000 1.252 462 P CA -1.529 61.281 63.100 -0.483 0.000 0.802 462 P CB -0.175 30.942 31.700 -0.972 0.000 1.035 463 P HA 0.043 nan 4.420 nan 0.000 0.269 463 P C -0.463 176.565 177.300 -0.453 0.000 1.209 463 P CA 0.406 63.146 63.100 -0.599 0.000 0.776 463 P CB -0.355 30.802 31.700 -0.906 0.000 0.876 464 Y N -1.756 118.511 120.300 -0.054 0.000 4.604 464 Y HA -0.239 4.317 4.550 0.010 0.000 0.230 464 Y C 1.333 177.216 175.900 -0.029 0.000 1.066 464 Y CA -0.513 57.599 58.100 0.019 0.000 1.990 464 Y CB -2.419 36.113 38.460 0.121 0.000 1.619 464 Y HN 0.197 nan 8.280 nan 0.000 0.649 465 L N 2.332 123.431 121.223 -0.205 0.000 2.187 465 L HA -0.210 4.136 4.340 0.010 0.000 0.213 465 L C 1.983 178.706 176.870 -0.246 0.000 1.100 465 L CA 2.489 56.973 54.840 -0.594 0.000 0.765 465 L CB -0.526 41.236 42.059 -0.495 0.000 0.904 465 L HN 0.486 nan 8.230 nan 0.000 0.437 466 N N -0.977 117.686 118.700 -0.062 0.000 2.520 466 N HA -0.089 4.657 4.740 0.010 0.000 0.185 466 N C 0.128 175.686 175.510 0.079 0.000 1.068 466 N CA 0.467 53.523 53.050 0.010 0.000 0.911 466 N CB -0.339 38.159 38.487 0.018 0.000 0.961 466 N HN 0.453 nan 8.380 nan 0.000 0.446 467 E N 1.136 121.432 120.200 0.160 0.000 2.250 467 E HA 0.129 4.485 4.350 0.010 0.000 0.269 467 E C -0.184 176.550 176.600 0.224 0.000 1.018 467 E CA -0.821 55.684 56.400 0.174 0.000 0.873 467 E CB 1.072 30.872 29.700 0.168 0.000 1.134 467 E HN 0.089 nan 8.360 nan 0.000 0.403 468 N N 2.018 120.796 118.700 0.130 0.000 2.458 468 N HA -0.020 4.726 4.740 0.010 0.000 0.258 468 N C -1.796 173.759 175.510 0.076 0.000 1.219 468 N CA -0.994 52.119 53.050 0.104 0.000 0.902 468 N CB 0.894 39.408 38.487 0.045 0.000 1.076 468 N HN 0.024 nan 8.380 nan 0.000 0.455 469 P HA -0.145 nan 4.420 nan 0.000 0.216 469 P C 1.342 178.551 177.300 -0.151 0.000 1.153 469 P CA 1.410 64.385 63.100 -0.208 0.000 0.858 469 P CB 0.166 31.767 31.700 -0.167 0.000 0.789 470 L N -1.078 120.102 121.223 -0.070 0.000 2.083 470 L HA -0.139 4.207 4.340 0.010 0.000 0.209 470 L C 2.737 179.584 176.870 -0.038 0.000 1.083 470 L CA 1.586 56.393 54.840 -0.055 0.000 0.752 470 L CB -0.858 41.177 42.059 -0.040 0.000 0.899 470 L HN -0.107 nan 8.230 nan 0.000 0.433 471 R N 0.573 121.058 120.500 -0.024 0.000 2.119 471 R HA -0.033 4.313 4.340 0.010 0.000 0.222 471 R C 2.386 178.669 176.300 -0.028 0.000 1.088 471 R CA 1.021 57.121 56.100 0.000 0.000 0.984 471 R CB -0.172 30.129 30.300 0.002 0.000 0.884 471 R HN 0.296 nan 8.270 nan 0.000 0.447 472 A N 1.119 123.900 122.820 -0.066 0.000 1.883 472 A HA -0.160 4.166 4.320 0.010 0.000 0.217 472 A C 2.069 179.559 177.584 -0.157 0.000 1.186 472 A CA 1.312 53.276 52.037 -0.123 0.000 0.624 472 A CB -0.611 18.365 19.000 -0.040 0.000 0.822 472 A HN 0.338 nan 8.150 nan 0.000 0.444 473 L N -1.943 119.210 121.223 -0.116 0.000 2.042 473 L HA -0.216 4.130 4.340 0.010 0.000 0.210 473 L C 2.541 179.361 176.870 -0.084 0.000 1.076 473 L CA 2.014 56.795 54.840 -0.098 0.000 0.749 473 L CB -0.653 41.355 42.059 -0.086 0.000 0.893 473 L HN 0.637 nan 8.230 nan 0.000 0.432 474 Y N -0.122 120.088 120.300 -0.151 0.000 2.181 474 Y HA -0.239 4.317 4.550 0.010 0.000 0.288 474 Y C 2.186 177.987 175.900 -0.165 0.000 1.146 474 Y CA 1.514 59.533 58.100 -0.135 0.000 1.164 474 Y CB -0.232 38.157 38.460 -0.118 0.000 0.982 474 Y HN 0.026 nan 8.280 nan 0.000 0.515 475 L N -0.357 120.631 121.223 -0.392 0.000 2.056 475 L HA -0.215 4.131 4.340 0.010 0.000 0.207 475 L C 2.487 179.118 176.870 -0.399 0.000 1.078 475 L CA 1.486 55.983 54.840 -0.571 0.000 0.749 475 L CB -0.576 40.953 42.059 -0.883 0.000 0.901 475 L HN 0.271 nan 8.230 nan 0.000 0.433 476 I N 0.052 120.475 120.570 -0.246 0.000 2.163 476 I HA -0.318 3.859 4.170 0.010 0.000 0.243 476 I C 2.766 178.813 176.117 -0.116 0.000 1.085 476 I CA 1.388 62.686 61.300 -0.003 0.000 1.347 476 I CB -0.450 37.567 38.000 0.028 0.000 1.044 476 I HN 0.213 nan 8.210 nan 0.000 0.408 477 A N 0.248 122.945 122.820 -0.206 0.000 1.969 477 A HA -0.190 4.136 4.320 0.010 0.000 0.218 477 A C 2.354 179.800 177.584 -0.230 0.000 1.169 477 A CA 2.199 54.110 52.037 -0.211 0.000 0.635 477 A CB -0.884 18.006 19.000 -0.184 0.000 0.810 477 A HN 0.538 nan 8.150 nan 0.000 0.445 478 T N -4.318 110.023 114.554 -0.355 0.000 3.037 478 T HA 0.082 4.438 4.350 0.010 0.000 0.251 478 T C 1.296 175.879 174.700 -0.194 0.000 1.079 478 T CA 0.806 62.705 62.100 -0.336 0.000 1.067 478 T CB -0.139 68.364 68.868 -0.608 0.000 0.948 478 T HN 0.282 nan 8.240 nan 0.000 0.496 479 N N 0.925 119.545 118.700 -0.133 0.000 2.414 479 N HA 0.322 5.069 4.740 0.010 0.000 0.177 479 N C 1.443 176.981 175.510 0.047 0.000 1.062 479 N CA 1.027 54.068 53.050 -0.015 0.000 0.890 479 N CB 0.657 39.190 38.487 0.076 0.000 1.070 479 N HN 0.662 nan 8.380 nan 0.000 0.454 480 G N 0.602 109.442 108.800 0.066 0.000 2.527 480 G HA2 -0.325 3.641 3.960 0.010 0.000 0.268 480 G HA3 -0.325 3.641 3.960 0.010 0.000 0.268 480 G C -0.072 175.008 174.900 0.299 0.000 1.175 480 G CA 0.258 45.443 45.100 0.141 0.000 0.962 480 G HN 0.461 nan 8.290 nan 0.000 0.560 481 T N 1.600 116.304 114.554 0.251 0.000 2.831 481 T HA 0.469 4.825 4.350 0.010 0.000 0.291 481 T C -1.738 172.985 174.700 0.038 0.000 0.981 481 T CA 0.106 62.285 62.100 0.133 0.000 1.174 481 T CB 0.759 69.641 68.868 0.023 0.000 0.929 481 T HN 0.577 nan 8.240 nan 0.000 0.532 482 P HA 0.314 nan 4.420 nan 0.000 0.272 482 P C -0.389 176.831 177.300 -0.133 0.000 1.223 482 P CA -0.379 62.656 63.100 -0.107 0.000 0.784 482 P CB 0.455 32.023 31.700 -0.221 0.000 0.923 483 E N 1.805 121.932 120.200 -0.122 0.000 2.175 483 E HA 0.298 4.654 4.350 0.010 0.000 0.278 483 E C -0.802 175.713 176.600 -0.141 0.000 0.969 483 E CA -0.585 55.749 56.400 -0.111 0.000 0.796 483 E CB 0.291 29.951 29.700 -0.068 0.000 1.104 483 E HN 0.156 nan 8.360 nan 0.000 0.395 484 L N 4.127 125.262 121.223 -0.147 0.000 2.436 484 L HA 0.131 4.477 4.340 0.010 0.000 0.265 484 L C 1.357 178.158 176.870 -0.115 0.000 1.168 484 L CA 0.665 55.413 54.840 -0.153 0.000 0.815 484 L CB 0.834 42.789 42.059 -0.174 0.000 1.109 484 L HN 0.842 nan 8.230 nan 0.000 0.462 485 Q N 1.388 121.123 119.800 -0.107 0.000 2.083 485 Q HA -0.057 4.289 4.340 0.010 0.000 0.198 485 Q C -0.143 175.817 176.000 -0.067 0.000 0.969 485 Q CA 1.324 57.080 55.803 -0.079 0.000 0.838 485 Q CB 0.195 28.890 28.738 -0.072 0.000 0.900 485 Q HN 0.617 nan 8.270 nan 0.000 0.436 486 N N 0.432 119.088 118.700 -0.073 0.000 2.765 486 N HA 0.103 4.850 4.740 0.010 0.000 0.277 486 N C -2.274 173.191 175.510 -0.074 0.000 1.750 486 N CA -0.787 52.227 53.050 -0.060 0.000 0.827 486 N CB 1.382 39.843 38.487 -0.044 0.000 1.200 486 N HN 0.038 nan 8.380 nan 0.000 0.494 487 P HA -0.182 nan 4.420 nan 0.000 0.219 487 P C 0.423 177.678 177.300 -0.076 0.000 1.146 487 P CA 1.394 64.431 63.100 -0.105 0.000 0.808 487 P CB 0.398 32.035 31.700 -0.106 0.000 0.779 488 E N 0.801 120.971 120.200 -0.050 0.000 2.265 488 E HA -0.129 4.227 4.350 0.010 0.000 0.196 488 E C 1.763 178.351 176.600 -0.019 0.000 0.996 488 E CA 0.999 57.380 56.400 -0.030 0.000 0.832 488 E CB -0.878 28.809 29.700 -0.022 0.000 0.756 488 E HN 0.363 nan 8.360 nan 0.000 0.491 489 K N 0.218 120.604 120.400 -0.023 0.000 2.432 489 K HA 0.097 4.423 4.320 0.010 0.000 0.196 489 K C 0.194 176.804 176.600 0.016 0.000 1.038 489 K CA 0.233 56.519 56.287 -0.003 0.000 0.986 489 K CB 0.070 32.567 32.500 -0.005 0.000 0.782 489 K HN 0.155 nan 8.250 nan 0.000 0.485 490 L N 1.323 122.542 121.223 -0.006 0.000 2.360 490 L HA 0.170 4.516 4.340 0.010 0.000 0.271 490 L C 0.681 177.586 176.870 0.058 0.000 1.057 490 L CA -0.778 54.081 54.840 0.031 0.000 0.803 490 L CB 1.451 43.442 42.059 -0.113 0.000 1.207 490 L HN 0.039 nan 8.230 nan 0.000 0.445 491 S N 0.755 116.540 115.700 0.141 0.000 2.584 491 S HA 0.215 4.691 4.470 0.010 0.000 0.270 491 S C 1.050 175.714 174.600 0.107 0.000 1.346 491 S CA -0.097 58.181 58.200 0.129 0.000 1.018 491 S CB 1.473 64.781 63.200 0.181 0.000 0.899 491 S HN 0.718 nan 8.310 nan 0.000 0.542 492 A N 1.516 124.388 122.820 0.087 0.000 1.972 492 A HA -0.041 4.285 4.320 0.010 0.000 0.219 492 A C 1.952 179.606 177.584 0.116 0.000 1.169 492 A CA 1.358 53.438 52.037 0.072 0.000 0.635 492 A CB -0.848 18.187 19.000 0.059 0.000 0.810 492 A HN 0.874 nan 8.150 nan 0.000 0.446 493 I N -1.926 118.750 120.570 0.176 0.000 2.439 493 I HA -0.074 4.102 4.170 0.010 0.000 0.251 493 I C 1.938 178.235 176.117 0.300 0.000 1.139 493 I CA 0.760 62.224 61.300 0.274 0.000 1.438 493 I CB -0.358 37.819 38.000 0.294 0.000 1.085 493 I HN 0.376 nan 8.210 nan 0.000 0.427 494 F N 1.629 121.533 119.950 -0.076 0.000 2.163 494 F HA -0.060 4.473 4.527 0.010 0.000 0.297 494 F C 2.482 178.097 175.800 -0.308 0.000 1.094 494 F CA 1.450 59.109 58.000 -0.568 0.000 1.290 494 F CB -0.666 38.037 39.000 -0.495 0.000 1.017 494 F HN 0.023 nan 8.300 nan 0.000 0.483 495 R N -0.004 120.437 120.500 -0.098 0.000 2.096 495 R HA -0.186 4.160 4.340 0.010 0.000 0.235 495 R C 1.898 178.147 176.300 -0.085 0.000 1.127 495 R CA 1.707 57.698 56.100 -0.183 0.000 0.968 495 R CB -0.680 29.548 30.300 -0.121 0.000 0.861 495 R HN 0.297 nan 8.270 nan 0.000 0.440 496 D N 0.039 120.465 120.400 0.044 0.000 2.117 496 D HA -0.182 4.464 4.640 0.010 0.000 0.198 496 D C 1.601 177.938 176.300 0.061 0.000 0.982 496 D CA 0.821 54.887 54.000 0.110 0.000 0.828 496 D CB -0.035 40.916 40.800 0.252 0.000 0.967 496 D HN 0.106 nan 8.370 nan 0.000 0.464 497 F N 0.697 120.533 119.950 -0.191 0.000 2.134 497 F HA -0.089 4.444 4.527 0.010 0.000 0.299 497 F C 1.820 177.449 175.800 -0.285 0.000 1.097 497 F CA 1.271 58.966 58.000 -0.509 0.000 1.264 497 F CB -0.218 38.453 39.000 -0.549 0.000 1.001 497 F HN -0.005 nan 8.300 nan 0.000 0.479 498 L N 0.134 121.242 121.223 -0.192 0.000 2.046 498 L HA -0.254 4.092 4.340 0.010 0.000 0.208 498 L C 2.226 178.909 176.870 -0.313 0.000 1.077 498 L CA 1.232 55.895 54.840 -0.296 0.000 0.747 498 L CB -0.912 40.945 42.059 -0.336 0.000 0.896 498 L HN 0.155 nan 8.230 nan 0.000 0.432 499 N N -0.003 118.562 118.700 -0.225 0.000 2.149 499 N HA -0.148 4.598 4.740 0.010 0.000 0.188 499 N C 1.892 177.304 175.510 -0.164 0.000 1.019 499 N CA 1.013 53.963 53.050 -0.166 0.000 0.857 499 N CB -0.227 38.205 38.487 -0.092 0.000 0.997 499 N HN 0.255 nan 8.380 nan 0.000 0.426 500 R N 0.121 120.500 120.500 -0.202 0.000 2.115 500 R HA 0.103 4.449 4.340 0.010 0.000 0.226 500 R C 2.153 178.317 176.300 -0.227 0.000 1.100 500 R CA 0.412 56.406 56.100 -0.176 0.000 0.980 500 R CB -0.978 29.219 30.300 -0.172 0.000 0.875 500 R HN 0.308 nan 8.270 nan 0.000 0.445 501 C N 0.312 119.386 119.300 -0.377 0.000 2.467 501 C HA 0.136 4.602 4.460 0.010 0.000 0.279 501 C C 2.078 176.900 174.990 -0.279 0.000 1.347 501 C CA 0.140 58.955 59.018 -0.338 0.000 1.748 501 C CB -0.530 26.935 27.740 -0.460 0.000 1.977 501 C HN 0.286 nan 8.230 nan 0.000 0.501 502 L N 0.347 121.354 121.223 -0.360 0.000 2.848 502 L HA 0.214 4.560 4.340 0.010 0.000 0.240 502 L C 0.256 177.058 176.870 -0.114 0.000 1.232 502 L CA 0.078 54.609 54.840 -0.515 0.000 1.031 502 L CB -0.501 41.132 42.059 -0.709 0.000 1.338 502 L HN 0.326 nan 8.230 nan 0.000 0.509 503 D N 0.520 120.932 120.400 0.021 0.000 2.382 503 D HA 0.051 4.698 4.640 0.010 0.000 0.245 503 D C 1.034 177.475 176.300 0.236 0.000 1.120 503 D CA -0.135 53.921 54.000 0.094 0.000 0.890 503 D CB 1.295 42.122 40.800 0.045 0.000 1.201 503 D HN 0.027 nan 8.370 nan 0.000 0.433 504 M N 1.131 120.848 119.600 0.194 0.000 2.132 504 M HA -0.102 4.384 4.480 0.010 0.000 0.263 504 M C 0.814 177.159 176.300 0.075 0.000 1.065 504 M CA 0.960 56.351 55.300 0.152 0.000 1.122 504 M CB -0.569 32.086 32.600 0.091 0.000 1.365 504 M HN 0.391 nan 8.290 nan 0.000 0.411 505 D N 1.676 122.113 120.400 0.061 0.000 2.346 505 D HA 0.058 4.704 4.640 0.010 0.000 0.260 505 D C 1.087 177.416 176.300 0.048 0.000 1.252 505 D CA -0.052 53.971 54.000 0.038 0.000 0.895 505 D CB 1.580 42.398 40.800 0.030 0.000 1.097 505 D HN -0.103 nan 8.370 nan 0.000 0.489 506 V N 4.315 124.252 119.914 0.038 0.000 2.380 506 V HA -0.269 3.857 4.120 0.010 0.000 0.251 506 V C 2.361 178.480 176.094 0.042 0.000 1.063 506 V CA 1.970 64.297 62.300 0.046 0.000 1.055 506 V CB -0.515 31.327 31.823 0.032 0.000 0.657 506 V HN 0.580 nan 8.190 nan 0.000 0.455 507 E N 0.231 120.449 120.200 0.031 0.000 2.106 507 E HA -0.192 4.164 4.350 0.010 0.000 0.192 507 E C 2.239 178.859 176.600 0.033 0.000 0.984 507 E CA 1.182 57.599 56.400 0.028 0.000 0.806 507 E CB -0.170 29.542 29.700 0.021 0.000 0.750 507 E HN 0.318 nan 8.360 nan 0.000 0.458 508 K N 0.534 120.954 120.400 0.034 0.000 2.167 508 K HA -0.011 4.315 4.320 0.010 0.000 0.203 508 K C 0.689 177.311 176.600 0.036 0.000 1.052 508 K CA 0.093 56.400 56.287 0.033 0.000 0.956 508 K CB -0.078 32.441 32.500 0.031 0.000 0.735 508 K HN 0.048 nan 8.250 nan 0.000 0.451 509 R N 0.538 121.066 120.500 0.047 0.000 2.623 509 R HA 0.024 4.370 4.340 0.010 0.000 0.271 509 R C 0.067 176.390 176.300 0.038 0.000 1.043 509 R CA 0.215 56.343 56.100 0.047 0.000 1.083 509 R CB 0.375 30.727 30.300 0.087 0.000 0.974 509 R HN 0.083 nan 8.270 nan 0.000 0.436 510 G N 1.653 110.461 108.800 0.014 0.000 2.491 510 G HA2 0.126 4.093 3.960 0.010 0.000 0.242 510 G HA3 0.126 4.093 3.960 0.010 0.000 0.242 510 G C -0.317 174.618 174.900 0.057 0.000 1.266 510 G CA -0.368 44.749 45.100 0.029 0.000 0.844 510 G HN 0.717 nan 8.290 nan 0.000 0.571 511 S N 0.433 116.181 115.700 0.080 0.000 2.693 511 S HA 0.594 5.070 4.470 0.010 0.000 0.276 511 S C 1.588 176.268 174.600 0.134 0.000 1.192 511 S CA 0.069 58.337 58.200 0.114 0.000 0.994 511 S CB 1.660 64.923 63.200 0.105 0.000 1.012 511 S HN 1.182 nan 8.310 nan 0.000 0.550 512 A N 1.030 123.961 122.820 0.186 0.000 1.902 512 A HA -0.072 4.254 4.320 0.010 0.000 0.217 512 A C 2.137 179.801 177.584 0.133 0.000 1.181 512 A CA 1.756 53.886 52.037 0.154 0.000 0.623 512 A CB -0.993 18.085 19.000 0.130 0.000 0.818 512 A HN 0.939 nan 8.150 nan 0.000 0.443 513 K N -0.160 120.318 120.400 0.129 0.000 2.063 513 K HA -0.209 4.117 4.320 0.010 0.000 0.208 513 K C 1.893 178.558 176.600 0.109 0.000 1.048 513 K CA 1.816 58.169 56.287 0.109 0.000 0.928 513 K CB -0.175 32.384 32.500 0.098 0.000 0.713 513 K HN 0.652 nan 8.250 nan 0.000 0.442 514 E N 0.404 120.671 120.200 0.111 0.000 2.072 514 E HA -0.145 4.211 4.350 0.010 0.000 0.191 514 E C 2.056 178.749 176.600 0.155 0.000 0.985 514 E CA 1.069 57.537 56.400 0.114 0.000 0.801 514 E CB -0.020 29.740 29.700 0.100 0.000 0.750 514 E HN 0.283 nan 8.360 nan 0.000 0.452 515 L N 0.759 122.082 121.223 0.166 0.000 2.275 515 L HA -0.126 4.220 4.340 0.010 0.000 0.215 515 L C 2.256 179.300 176.870 0.291 0.000 1.119 515 L CA 0.444 55.429 54.840 0.242 0.000 0.790 515 L CB -0.172 41.988 42.059 0.169 0.000 0.919 515 L HN 0.155 nan 8.230 nan 0.000 0.443 516 L N -0.573 120.769 121.223 0.198 0.000 2.265 516 L HA -0.176 4.171 4.340 0.010 0.000 0.215 516 L C 2.287 179.245 176.870 0.146 0.000 1.117 516 L CA 0.729 55.664 54.840 0.159 0.000 0.782 516 L CB -0.234 41.892 42.059 0.112 0.000 0.914 516 L HN 0.361 nan 8.230 nan 0.000 0.441 517 Q N -1.593 118.302 119.800 0.158 0.000 2.360 517 Q HA 0.030 4.376 4.340 0.010 0.000 0.202 517 Q C 0.520 176.611 176.000 0.151 0.000 0.915 517 Q CA 0.173 56.050 55.803 0.122 0.000 0.943 517 Q CB -0.077 28.717 28.738 0.093 0.000 1.064 517 Q HN 0.434 nan 8.270 nan 0.000 0.511 518 H N 1.589 120.754 119.070 0.159 0.000 2.928 518 H HA 0.011 4.573 4.556 0.010 0.000 0.338 518 H C 0.794 176.212 175.328 0.149 0.000 1.047 518 H CA 0.853 57.025 56.048 0.207 0.000 1.435 518 H CB 0.849 30.850 29.762 0.400 0.000 1.428 518 H HN 0.188 nan 8.280 nan 0.000 0.590 519 Q N 3.544 123.307 119.800 -0.063 0.000 2.291 519 Q HA -0.150 4.196 4.340 0.010 0.000 0.205 519 Q C 1.679 177.788 176.000 0.182 0.000 0.970 519 Q CA 0.898 56.722 55.803 0.034 0.000 0.876 519 Q CB -0.009 28.701 28.738 -0.047 0.000 0.935 519 Q HN 0.630 nan 8.270 nan 0.000 0.455 520 F N 1.220 121.368 119.950 0.329 0.000 2.171 520 F HA -0.164 4.369 4.527 0.010 0.000 0.300 520 F C 1.548 177.270 175.800 -0.131 0.000 1.090 520 F CA 1.166 59.212 58.000 0.077 0.000 1.293 520 F CB -0.122 38.855 39.000 -0.038 0.000 1.013 520 F HN -0.030 nan 8.300 nan 0.000 0.486 521 L N 0.084 121.163 121.223 -0.239 0.000 2.275 521 L HA -0.168 4.178 4.340 0.010 0.000 0.215 521 L C 2.074 178.766 176.870 -0.297 0.000 1.119 521 L CA 1.096 55.698 54.840 -0.396 0.000 0.790 521 L CB -0.725 41.241 42.059 -0.156 0.000 0.919 521 L HN 0.105 nan 8.230 nan 0.000 0.443 522 K N 0.769 121.063 120.400 -0.176 0.000 2.439 522 K HA -0.042 4.284 4.320 0.010 0.000 0.197 522 K C 1.727 178.229 176.600 -0.163 0.000 1.041 522 K CA 0.834 57.042 56.287 -0.131 0.000 0.970 522 K CB -0.020 32.442 32.500 -0.063 0.000 0.773 522 K HN 0.481 nan 8.250 nan 0.000 0.479 523 I N -2.383 118.038 120.570 -0.248 0.000 3.793 523 I HA 0.198 4.374 4.170 0.010 0.000 0.315 523 I C 0.509 176.461 176.117 -0.276 0.000 1.275 523 I CA -0.579 60.587 61.300 -0.224 0.000 1.214 523 I CB 0.003 37.886 38.000 -0.194 0.000 1.018 523 I HN -0.218 nan 8.210 nan 0.000 0.439 524 A N 1.981 124.605 122.820 -0.326 0.000 2.540 524 A HA 0.186 4.512 4.320 0.010 0.000 0.239 524 A C 0.324 177.796 177.584 -0.188 0.000 1.061 524 A CA 0.218 52.078 52.037 -0.295 0.000 0.758 524 A CB 0.098 18.933 19.000 -0.274 0.000 0.991 524 A HN 0.510 nan 8.150 nan 0.000 0.502 525 K N 2.359 122.660 120.400 -0.164 0.000 2.098 525 K HA 0.416 4.742 4.320 0.010 0.000 0.244 525 K C -2.317 174.223 176.600 -0.100 0.000 1.014 525 K CA -1.661 54.558 56.287 -0.114 0.000 0.917 525 K CB 0.324 32.766 32.500 -0.097 0.000 1.072 525 K HN 0.534 nan 8.250 nan 0.000 0.477 526 P HA -0.041 nan 4.420 nan 0.000 0.267 526 P C 0.468 177.729 177.300 -0.065 0.000 1.200 526 P CA 0.281 63.342 63.100 -0.065 0.000 0.772 526 P CB 0.506 32.175 31.700 -0.052 0.000 0.855 527 L N 1.605 122.792 121.223 -0.061 0.000 2.191 527 L HA -0.195 4.151 4.340 0.010 0.000 0.212 527 L C 2.418 179.259 176.870 -0.049 0.000 1.103 527 L CA 1.932 56.737 54.840 -0.057 0.000 0.769 527 L CB -0.868 41.159 42.059 -0.052 0.000 0.908 527 L HN 0.453 nan 8.230 nan 0.000 0.438 528 S N -1.148 114.526 115.700 -0.043 0.000 2.507 528 S HA -0.130 4.346 4.470 0.010 0.000 0.235 528 S C 2.025 176.603 174.600 -0.037 0.000 0.988 528 S CA 0.816 58.994 58.200 -0.037 0.000 0.944 528 S CB -0.499 62.681 63.200 -0.032 0.000 0.762 528 S HN 0.557 nan 8.310 nan 0.000 0.526 529 S N 1.776 117.450 115.700 -0.043 0.000 2.507 529 S HA 0.105 4.582 4.470 0.010 0.000 0.235 529 S C 1.556 176.133 174.600 -0.039 0.000 0.988 529 S CA 0.526 58.701 58.200 -0.042 0.000 0.944 529 S CB -0.759 62.410 63.200 -0.052 0.000 0.762 529 S HN 0.589 nan 8.310 nan 0.000 0.526 530 L N 0.804 122.003 121.223 -0.040 0.000 2.446 530 L HA 0.056 4.402 4.340 0.010 0.000 0.219 530 L C 2.644 179.497 176.870 -0.029 0.000 1.116 530 L CA 0.738 55.557 54.840 -0.035 0.000 0.844 530 L CB -1.034 41.002 42.059 -0.039 0.000 0.970 530 L HN 0.278 nan 8.230 nan 0.000 0.457 531 T N 0.768 115.304 114.554 -0.029 0.000 2.665 531 T HA -0.141 4.215 4.350 0.010 0.000 0.268 531 T C -0.438 174.250 174.700 -0.020 0.000 1.035 531 T CA 1.702 63.787 62.100 -0.025 0.000 1.151 531 T CB -1.036 67.817 68.868 -0.024 0.000 0.862 531 T HN 0.242 nan 8.240 nan 0.000 0.438 532 P HA 0.028 nan 4.420 nan 0.000 0.217 532 P C 1.504 178.797 177.300 -0.012 0.000 1.150 532 P CA 0.833 63.924 63.100 -0.014 0.000 0.832 532 P CB -0.215 31.477 31.700 -0.014 0.000 0.787 533 L N -1.517 119.698 121.223 -0.013 0.000 2.056 533 L HA -0.132 4.214 4.340 0.010 0.000 0.207 533 L C 2.415 179.279 176.870 -0.010 0.000 1.078 533 L CA 1.325 56.159 54.840 -0.010 0.000 0.749 533 L CB -0.890 41.163 42.059 -0.010 0.000 0.901 533 L HN -0.079 nan 8.230 nan 0.000 0.433 534 I N 0.242 120.803 120.570 -0.015 0.000 2.226 534 I HA -0.274 3.902 4.170 0.010 0.000 0.245 534 I C 2.824 178.933 176.117 -0.013 0.000 1.100 534 I CA 1.250 62.540 61.300 -0.017 0.000 1.374 534 I CB -0.449 37.535 38.000 -0.026 0.000 1.057 534 I HN 0.193 nan 8.210 nan 0.000 0.413 535 A N 0.605 123.418 122.820 -0.012 0.000 1.898 535 A HA -0.094 4.232 4.320 0.010 0.000 0.216 535 A C 2.534 180.116 177.584 -0.004 0.000 1.181 535 A CA 1.672 53.704 52.037 -0.008 0.000 0.620 535 A CB -0.779 18.216 19.000 -0.007 0.000 0.819 535 A HN 0.416 nan 8.150 nan 0.000 0.442 536 A N -0.119 122.698 122.820 -0.004 0.000 1.898 536 A HA 0.190 4.516 4.320 0.010 0.000 0.216 536 A C 2.463 180.047 177.584 0.001 0.000 1.181 536 A CA 1.972 54.008 52.037 -0.001 0.000 0.620 536 A CB -0.927 18.072 19.000 -0.002 0.000 0.819 536 A HN 1.032 nan 8.150 nan 0.000 0.442 537 A N -0.610 122.209 122.820 -0.000 0.000 2.014 537 A HA -0.081 4.245 4.320 0.010 0.000 0.218 537 A C 2.089 179.675 177.584 0.003 0.000 1.163 537 A CA 1.766 53.804 52.037 0.002 0.000 0.652 537 A CB -0.354 18.647 19.000 0.002 0.000 0.808 537 A HN 0.537 nan 8.150 nan 0.000 0.449 538 K N -0.112 120.288 120.400 0.002 0.000 2.057 538 K HA -0.133 4.194 4.320 0.010 0.000 0.206 538 K C 1.867 178.472 176.600 0.008 0.000 1.050 538 K CA 1.456 57.746 56.287 0.005 0.000 0.935 538 K CB -0.116 32.386 32.500 0.003 0.000 0.715 538 K HN 0.618 nan 8.250 nan 0.000 0.439 539 E N -0.082 120.122 120.200 0.006 0.000 2.047 539 E HA -0.128 4.228 4.350 0.010 0.000 0.191 539 E C 1.335 177.939 176.600 0.007 0.000 0.987 539 E CA 0.971 57.375 56.400 0.007 0.000 0.799 539 E CB -0.030 29.673 29.700 0.005 0.000 0.752 539 E HN 0.302 nan 8.360 nan 0.000 0.449 540 A N 1.602 124.425 122.820 0.006 0.000 2.281 540 A HA 0.079 4.406 4.320 0.010 0.000 0.231 540 A C 0.337 177.926 177.584 0.008 0.000 1.317 540 A CA 0.214 52.255 52.037 0.006 0.000 0.959 540 A CB -0.586 18.417 19.000 0.005 0.000 0.900 540 A HN 0.112 nan 8.150 nan 0.000 0.497 541 T N 0.000 114.559 114.554 0.009 0.000 3.816 541 T HA 0.000 4.356 4.350 0.010 0.000 0.228 541 T CA 0.000 62.106 62.100 0.011 0.000 1.349 541 T CB 0.000 68.874 68.868 0.011 0.000 0.612 541 T HN 0.000 nan 8.240 nan 0.000 0.658