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 1yhw_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 SKRSTMVGTP 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 1.579 121.988 120.400 0.015 0.000 2.172 250 D HA -0.210 4.437 4.640 0.011 0.000 0.196 250 D C 1.453 177.763 176.300 0.017 0.000 0.999 250 D CA 2.047 56.057 54.000 0.017 0.000 0.856 250 D CB -0.606 40.205 40.800 0.018 0.000 0.934 250 D HN 0.858 nan 8.370 nan 0.000 0.453 251 E N -0.281 119.928 120.200 0.015 0.000 2.028 251 E HA -0.209 4.147 4.350 0.011 0.000 0.191 251 E C 2.268 178.876 176.600 0.013 0.000 0.988 251 E CA 1.131 57.539 56.400 0.014 0.000 0.799 251 E CB -0.147 29.560 29.700 0.011 0.000 0.755 251 E HN 0.645 nan 8.360 nan 0.000 0.447 252 E N 0.131 120.338 120.200 0.011 0.000 2.110 252 E HA -0.185 4.172 4.350 0.011 0.000 0.193 252 E C 2.167 178.773 176.600 0.011 0.000 0.988 252 E CA 0.990 57.396 56.400 0.010 0.000 0.804 252 E CB -0.050 29.655 29.700 0.008 0.000 0.745 252 E HN 0.374 nan 8.360 nan 0.000 0.458 253 I N 0.701 121.279 120.570 0.013 0.000 2.286 253 I HA -0.288 3.888 4.170 0.011 0.000 0.248 253 I C 2.234 178.362 176.117 0.018 0.000 1.115 253 I CA 0.803 62.112 61.300 0.015 0.000 1.392 253 I CB -0.063 37.948 38.000 0.018 0.000 1.065 253 I HN 0.179 nan 8.210 nan 0.000 0.418 254 L N 0.118 121.353 121.223 0.020 0.000 2.109 254 L HA -0.201 4.146 4.340 0.011 0.000 0.207 254 L C 2.527 179.408 176.870 0.018 0.000 1.086 254 L CA 1.261 56.115 54.840 0.023 0.000 0.760 254 L CB -0.384 41.689 42.059 0.023 0.000 0.910 254 L HN 0.224 nan 8.230 nan 0.000 0.437 255 E N 0.470 120.679 120.200 0.014 0.000 2.106 255 E HA -0.260 4.096 4.350 0.011 0.000 0.192 255 E C 2.047 178.652 176.600 0.009 0.000 0.984 255 E CA 1.130 57.536 56.400 0.010 0.000 0.806 255 E CB 0.148 29.853 29.700 0.008 0.000 0.750 255 E HN 0.082 nan 8.360 nan 0.000 0.458 256 K N 0.324 120.729 120.400 0.008 0.000 2.026 256 K HA -0.058 4.268 4.320 0.011 0.000 0.208 256 K C 1.968 178.572 176.600 0.006 0.000 1.048 256 K CA 1.421 57.712 56.287 0.005 0.000 0.929 256 K CB -0.473 32.030 32.500 0.004 0.000 0.713 256 K HN 0.219 nan 8.250 nan 0.000 0.439 257 L N 0.333 121.563 121.223 0.013 0.000 2.083 257 L HA -0.143 4.203 4.340 0.011 0.000 0.209 257 L C 2.547 179.426 176.870 0.015 0.000 1.083 257 L CA 1.311 56.162 54.840 0.018 0.000 0.752 257 L CB -0.317 41.761 42.059 0.032 0.000 0.899 257 L HN 0.199 nan 8.230 nan 0.000 0.433 258 R N -0.249 120.260 120.500 0.014 0.000 2.117 258 R HA -0.180 4.166 4.340 0.011 0.000 0.243 258 R C 2.567 178.868 176.300 0.002 0.000 1.143 258 R CA 1.808 57.914 56.100 0.010 0.000 0.968 258 R CB -0.450 29.856 30.300 0.010 0.000 0.863 258 R HN 0.505 nan 8.270 nan 0.000 0.444 259 S N 0.297 115.998 115.700 0.002 0.000 2.406 259 S HA -0.053 4.423 4.470 0.011 0.000 0.228 259 S C 1.984 176.582 174.600 -0.004 0.000 1.020 259 S CA 0.719 58.918 58.200 -0.001 0.000 0.965 259 S CB -0.239 62.961 63.200 -0.001 0.000 0.798 259 S HN 0.218 nan 8.310 nan 0.000 0.488 260 I N 2.405 122.973 120.570 -0.002 0.000 2.233 260 I HA -0.005 4.171 4.170 0.011 0.000 0.243 260 I C 1.286 177.401 176.117 -0.004 0.000 1.093 260 I CA 0.463 61.763 61.300 -0.000 0.000 1.380 260 I CB -0.445 37.555 38.000 -0.001 0.000 1.067 260 I HN 0.293 nan 8.210 nan 0.000 0.413 261 V N -0.809 119.094 119.914 -0.018 0.000 3.096 261 V HA 0.177 4.304 4.120 0.011 0.000 0.306 261 V C 0.531 176.550 176.094 -0.125 0.000 1.088 261 V CA -0.770 61.485 62.300 -0.075 0.000 1.129 261 V CB 0.723 32.511 31.823 -0.059 0.000 1.014 261 V HN 0.095 nan 8.190 nan 0.000 0.486 262 S N 1.399 116.927 115.700 -0.286 0.000 2.614 262 S HA 0.523 5.000 4.470 0.011 0.000 0.265 262 S C 0.096 174.631 174.600 -0.109 0.000 1.303 262 S CA -0.161 57.895 58.200 -0.241 0.000 1.000 262 S CB 1.382 64.334 63.200 -0.413 0.000 0.935 262 S HN 1.393 nan 8.310 nan 0.000 0.551 263 V N 0.082 120.000 119.914 0.006 0.000 2.834 263 V HA 0.868 4.994 4.120 0.011 0.000 0.301 263 V C 0.827 177.001 176.094 0.133 0.000 1.066 263 V CA 0.291 62.625 62.300 0.056 0.000 1.052 263 V CB -0.235 31.605 31.823 0.028 0.000 1.021 263 V HN 1.337 nan 8.190 nan 0.000 0.480 264 G N 1.856 110.701 108.800 0.075 0.000 2.568 264 G HA2 -0.167 3.799 3.960 0.011 0.000 0.222 264 G HA3 -0.167 3.799 3.960 0.011 0.000 0.222 264 G C -0.620 174.252 174.900 -0.047 0.000 1.321 264 G CA 0.232 45.344 45.100 0.019 0.000 0.893 264 G HN 1.294 nan 8.290 nan 0.000 0.569 265 D N 0.304 120.594 120.400 -0.184 0.000 2.198 265 D HA 0.560 5.207 4.640 0.011 0.000 0.247 265 D C -1.427 174.505 176.300 -0.613 0.000 1.010 265 D CA -1.617 52.149 54.000 -0.390 0.000 0.880 265 D CB 2.163 42.789 40.800 -0.291 0.000 1.209 265 D HN 0.026 nan 8.370 nan 0.000 0.451 266 P HA 0.055 nan 4.420 nan 0.000 0.235 266 P C 0.935 178.086 177.300 -0.249 0.000 1.177 266 P CA 0.209 62.782 63.100 -0.878 0.000 0.785 266 P CB 0.403 31.490 31.700 -1.021 0.000 0.885 267 K N 0.493 120.729 120.400 -0.273 0.000 2.442 267 K HA -0.116 4.210 4.320 0.011 0.000 0.199 267 K C 1.389 177.980 176.600 -0.015 0.000 1.044 267 K CA 1.103 57.364 56.287 -0.042 0.000 0.941 267 K CB -0.171 32.260 32.500 -0.115 0.000 0.759 267 K HN 0.366 nan 8.250 nan 0.000 0.472 268 K N 0.213 120.551 120.400 -0.103 0.000 2.168 268 K HA 0.014 4.341 4.320 0.011 0.000 0.201 268 K C 2.036 178.554 176.600 -0.136 0.000 1.049 268 K CA 0.338 56.566 56.287 -0.098 0.000 0.974 268 K CB 0.068 32.498 32.500 -0.118 0.000 0.792 268 K HN -0.055 nan 8.250 nan 0.000 0.463 269 K N 0.332 120.572 120.400 -0.268 0.000 2.283 269 K HA -0.043 4.284 4.320 0.011 0.000 0.202 269 K C -0.344 175.815 176.600 -0.734 0.000 1.048 269 K CA 1.013 56.979 56.287 -0.536 0.000 0.948 269 K CB 0.243 32.286 32.500 -0.761 0.000 0.742 269 K HN 0.024 nan 8.250 nan 0.000 0.458 270 Y N -1.749 118.598 120.300 0.078 0.000 2.570 270 Y HA 0.244 4.797 4.550 0.006 0.000 0.345 270 Y C 0.923 176.952 175.900 0.215 0.000 1.014 270 Y CA -1.102 57.048 58.100 0.085 0.000 1.063 270 Y CB 2.298 40.748 38.460 -0.017 0.000 1.272 270 Y HN -0.250 nan 8.280 nan 0.000 0.477 271 T N -0.436 114.269 114.554 0.252 0.000 3.330 271 T HA 0.183 4.539 4.350 0.011 0.000 0.185 271 T C 1.170 176.050 174.700 0.301 0.000 0.874 271 T CA 0.071 62.323 62.100 0.253 0.000 1.268 271 T CB -0.454 68.484 68.868 0.117 0.000 1.866 271 T HN 0.580 nan 8.240 nan 0.000 0.395 272 R N 1.542 122.124 120.500 0.136 0.000 4.330 272 R HA 0.242 4.589 4.340 0.011 0.000 0.161 272 R C -0.213 176.149 176.300 0.104 0.000 1.942 272 R CA 0.265 56.433 56.100 0.113 0.000 1.438 272 R CB -2.615 27.711 30.300 0.044 0.000 1.348 272 R HN 0.341 nan 8.270 nan 0.000 0.793 273 F N 0.618 120.577 119.950 0.016 0.000 2.563 273 F HA 0.199 4.729 4.527 0.005 0.000 0.363 273 F C 1.081 176.919 175.800 0.064 0.000 1.123 273 F CA 0.708 58.717 58.000 0.014 0.000 1.307 273 F CB 1.033 39.985 39.000 -0.081 0.000 1.115 273 F HN 0.472 nan 8.300 nan 0.000 0.592 274 E N 1.914 122.264 120.200 0.251 0.000 2.274 274 E HA 0.134 4.490 4.350 0.011 0.000 0.269 274 E C -1.042 175.635 176.600 0.128 0.000 0.891 274 E CA -1.008 55.483 56.400 0.151 0.000 0.784 274 E CB 1.941 31.649 29.700 0.013 0.000 1.225 274 E HN 0.404 nan 8.360 nan 0.000 0.412 275 K N 5.126 125.552 120.400 0.043 0.000 2.349 275 K HA 0.188 4.515 4.320 0.011 0.000 0.288 275 K C 0.081 176.540 176.600 -0.234 0.000 1.058 275 K CA -0.219 55.879 56.287 -0.316 0.000 0.953 275 K CB 0.434 32.738 32.500 -0.328 0.000 0.997 275 K HN 0.387 nan 8.250 nan 0.000 0.477 276 I N 2.913 123.316 120.570 -0.278 0.000 5.993 276 I HA 0.182 4.358 4.170 0.011 0.000 0.233 276 I C 1.419 177.437 176.117 -0.165 0.000 0.825 276 I CA 0.064 61.267 61.300 -0.162 0.000 2.082 276 I CB -1.545 36.388 38.000 -0.113 0.000 1.414 276 I HN 0.771 nan 8.210 nan 0.000 0.482 277 G N -0.107 108.609 108.800 -0.140 0.000 2.664 277 G HA2 0.381 4.348 3.960 0.011 0.000 0.242 277 G HA3 0.381 4.348 3.960 0.011 0.000 0.242 277 G C -0.070 174.739 174.900 -0.153 0.000 1.225 277 G CA 0.793 45.826 45.100 -0.112 0.000 0.849 277 G HN 0.672 nan 8.290 nan 0.000 0.581 278 Q N -0.188 119.550 119.800 -0.104 0.000 2.330 278 Q HA 0.540 4.886 4.340 0.011 0.000 0.290 278 Q C 0.622 176.590 176.000 -0.054 0.000 0.805 278 Q CA 0.488 56.231 55.803 -0.100 0.000 1.054 278 Q CB -0.090 28.585 28.738 -0.104 0.000 1.367 278 Q HN 1.377 nan 8.270 nan 0.000 0.387 279 G N -0.199 108.577 108.800 -0.041 0.000 2.580 279 G HA2 0.496 4.463 3.960 0.011 0.000 0.225 279 G HA3 0.496 4.463 3.960 0.011 0.000 0.225 279 G C 1.312 176.205 174.900 -0.012 0.000 1.521 279 G CA 0.655 45.744 45.100 -0.019 0.000 1.068 279 G HN 1.189 nan 8.290 nan 0.000 0.564 280 A N -1.594 121.226 122.820 -0.001 0.000 2.195 280 A HA 0.483 4.809 4.320 0.011 0.000 0.210 280 A C 2.483 180.068 177.584 0.002 0.000 1.165 280 A CA 1.571 53.611 52.037 0.005 0.000 0.806 280 A CB -0.603 18.407 19.000 0.015 0.000 0.847 280 A HN 0.966 nan 8.150 nan 0.000 0.482 281 S N -0.721 114.975 115.700 -0.006 0.000 2.481 281 S HA 0.426 4.902 4.470 0.011 0.000 0.231 281 S C 1.246 175.842 174.600 -0.007 0.000 0.996 281 S CA 1.377 59.570 58.200 -0.012 0.000 0.942 281 S CB -0.251 62.936 63.200 -0.021 0.000 0.768 281 S HN 1.902 nan 8.310 nan 0.000 0.520 282 G N -1.194 107.599 108.800 -0.012 0.000 2.343 282 G HA2 0.261 4.227 3.960 0.011 0.000 0.465 282 G HA3 0.261 4.227 3.960 0.011 0.000 0.465 282 G C -0.740 174.134 174.900 -0.042 0.000 1.282 282 G CA -0.323 44.770 45.100 -0.011 0.000 0.996 282 G HN 0.410 nan 8.290 nan 0.000 0.521 283 T N 0.424 114.949 114.554 -0.047 0.000 2.771 283 T HA 0.558 4.914 4.350 0.011 0.000 0.291 283 T C 0.254 174.844 174.700 -0.183 0.000 0.954 283 T CA -0.296 61.717 62.100 -0.145 0.000 1.045 283 T CB 1.545 70.338 68.868 -0.126 0.000 0.917 283 T HN 0.835 nan 8.240 nan 0.000 0.484 284 V N 4.669 124.410 119.914 -0.288 0.000 2.427 284 V HA 0.473 4.599 4.120 0.011 0.000 0.286 284 V C -1.015 174.844 176.094 -0.391 0.000 1.034 284 V CA -0.762 61.414 62.300 -0.207 0.000 0.893 284 V CB 0.590 32.346 31.823 -0.112 0.000 0.982 284 V HN 0.770 nan 8.190 nan 0.000 0.452 285 Y N 1.346 121.573 120.300 -0.122 0.000 2.485 285 Y HA 0.581 5.140 4.550 0.015 0.000 0.345 285 Y C 0.655 176.412 175.900 -0.238 0.000 0.998 285 Y CA -0.809 57.213 58.100 -0.130 0.000 1.059 285 Y CB 2.011 40.452 38.460 -0.032 0.000 1.234 285 Y HN 0.503 nan 8.280 nan 0.000 0.461 286 T N 1.928 116.402 114.554 -0.133 0.000 2.922 286 T HA 0.845 5.201 4.350 0.011 0.000 0.285 286 T C -0.410 174.082 174.700 -0.346 0.000 1.005 286 T CA -0.296 61.604 62.100 -0.334 0.000 1.061 286 T CB 1.082 69.651 68.868 -0.498 0.000 1.007 286 T HN 0.818 nan 8.240 nan 0.000 0.502 287 A N 2.156 124.733 122.820 -0.406 0.000 2.536 287 A HA 0.774 5.100 4.320 0.011 0.000 0.293 287 A C -1.573 175.881 177.584 -0.217 0.000 1.119 287 A CA -0.816 50.946 52.037 -0.458 0.000 0.654 287 A CB 1.443 19.819 19.000 -1.040 0.000 1.291 287 A HN 0.758 nan 8.150 nan 0.000 0.439 288 M N 1.463 121.008 119.600 -0.092 0.000 2.253 288 M HA 0.327 4.813 4.480 0.011 0.000 0.314 288 M C -1.241 175.148 176.300 0.148 0.000 1.019 288 M CA -0.577 54.742 55.300 0.032 0.000 0.932 288 M CB 1.301 33.908 32.600 0.012 0.000 1.606 288 M HN 0.834 nan 8.290 nan 0.000 0.430 289 D N 3.528 124.038 120.400 0.184 0.000 2.434 289 D HA 0.027 4.673 4.640 0.011 0.000 0.252 289 D C 0.788 177.067 176.300 -0.034 0.000 1.185 289 D CA 0.190 54.227 54.000 0.060 0.000 0.886 289 D CB 1.319 42.165 40.800 0.077 0.000 1.148 289 D HN 0.483 nan 8.370 nan 0.000 0.483 290 V N 4.181 124.025 119.914 -0.116 0.000 2.667 290 V HA -0.143 3.984 4.120 0.011 0.000 0.252 290 V C 2.096 178.156 176.094 -0.058 0.000 1.065 290 V CA 1.896 64.155 62.300 -0.068 0.000 1.083 290 V CB -0.208 31.568 31.823 -0.078 0.000 0.692 290 V HN 0.697 nan 8.190 nan 0.000 0.468 291 A N 0.022 122.795 122.820 -0.079 0.000 2.081 291 A HA -0.029 4.297 4.320 0.011 0.000 0.214 291 A C 2.273 179.839 177.584 -0.030 0.000 1.158 291 A CA 1.551 53.555 52.037 -0.055 0.000 0.724 291 A CB -0.229 18.730 19.000 -0.069 0.000 0.826 291 A HN 0.585 nan 8.150 nan 0.000 0.463 292 T N -6.545 107.997 114.554 -0.019 0.000 2.964 292 T HA 0.435 4.791 4.350 0.011 0.000 0.249 292 T C 1.511 176.215 174.700 0.007 0.000 1.000 292 T CA 1.165 63.264 62.100 -0.002 0.000 0.992 292 T CB 0.446 69.320 68.868 0.010 0.000 1.087 292 T HN 1.571 nan 8.240 nan 0.000 0.489 293 G N 1.395 110.201 108.800 0.010 0.000 2.234 293 G HA2 -0.290 3.676 3.960 0.011 0.000 0.235 293 G HA3 -0.290 3.676 3.960 0.011 0.000 0.235 293 G C 0.037 174.956 174.900 0.033 0.000 0.997 293 G CA 0.229 45.339 45.100 0.017 0.000 0.623 293 G HN 0.950 nan 8.290 nan 0.000 0.514 294 Q N 1.325 121.150 119.800 0.043 0.000 2.286 294 Q HA 0.313 4.659 4.340 0.011 0.000 0.290 294 Q C 0.294 176.337 176.000 0.072 0.000 1.049 294 Q CA 0.351 56.189 55.803 0.059 0.000 0.923 294 Q CB 0.270 29.045 28.738 0.062 0.000 1.183 294 Q HN 0.556 nan 8.270 nan 0.000 0.383 295 E N 3.079 123.325 120.200 0.077 0.000 2.289 295 E HA 0.304 4.661 4.350 0.011 0.000 0.278 295 E C -0.822 175.827 176.600 0.081 0.000 1.032 295 E CA -0.565 55.869 56.400 0.057 0.000 0.854 295 E CB 0.904 30.663 29.700 0.099 0.000 1.046 295 E HN 0.489 nan 8.360 nan 0.000 0.409 296 V N 0.383 120.287 119.914 -0.017 0.000 3.155 296 V HA 0.919 5.045 4.120 0.011 0.000 0.313 296 V C -0.834 175.194 176.094 -0.110 0.000 1.162 296 V CA -0.817 61.474 62.300 -0.015 0.000 1.048 296 V CB 1.592 33.375 31.823 -0.066 0.000 1.092 296 V HN 0.712 nan 8.190 nan 0.000 0.447 297 A N 2.136 124.934 122.820 -0.036 0.000 2.304 297 A HA 0.878 5.204 4.320 0.011 0.000 0.314 297 A C -0.710 176.836 177.584 -0.063 0.000 1.187 297 A CA -0.563 51.447 52.037 -0.046 0.000 0.810 297 A CB 0.478 19.540 19.000 0.103 0.000 1.183 297 A HN 0.851 nan 8.150 nan 0.000 0.487 298 I N 2.486 122.999 120.570 -0.094 0.000 2.389 298 I HA 0.401 4.577 4.170 0.011 0.000 0.288 298 I C 0.384 176.511 176.117 0.017 0.000 0.999 298 I CA -0.461 60.803 61.300 -0.059 0.000 1.129 298 I CB 1.652 39.556 38.000 -0.160 0.000 1.288 298 I HN 0.705 nan 8.210 nan 0.000 0.444 299 R N 6.388 126.908 120.500 0.033 0.000 2.265 299 R HA 0.401 4.747 4.340 0.011 0.000 0.319 299 R C -0.919 175.373 176.300 -0.015 0.000 1.006 299 R CA -0.431 55.684 56.100 0.025 0.000 0.880 299 R CB 0.997 31.324 30.300 0.045 0.000 1.077 299 R HN 0.624 nan 8.270 nan 0.000 0.454 300 Q N 4.688 124.447 119.800 -0.068 0.000 2.316 300 Q HA 0.390 4.737 4.340 0.011 0.000 0.264 300 Q C -0.809 175.181 176.000 -0.017 0.000 0.987 300 Q CA -0.479 55.218 55.803 -0.176 0.000 0.852 300 Q CB 2.682 31.179 28.738 -0.402 0.000 1.287 300 Q HN 0.468 nan 8.270 nan 0.000 0.448 301 M N 1.840 121.473 119.600 0.053 0.000 2.464 301 M HA 0.344 4.830 4.480 0.011 0.000 0.308 301 M C -0.670 175.685 176.300 0.092 0.000 1.127 301 M CA -0.869 54.470 55.300 0.065 0.000 0.913 301 M CB 2.057 34.698 32.600 0.068 0.000 1.689 301 M HN 0.409 nan 8.290 nan 0.000 0.445 302 N N 2.859 121.601 118.700 0.069 0.000 2.420 302 N HA 0.285 5.031 4.740 0.011 0.000 0.249 302 N C 0.384 175.932 175.510 0.063 0.000 1.033 302 N CA -0.028 53.066 53.050 0.073 0.000 0.944 302 N CB 0.863 39.384 38.487 0.057 0.000 1.113 302 N HN 0.770 nan 8.380 nan 0.000 0.502 303 L N 3.233 124.499 121.223 0.071 0.000 1.971 303 L HA -0.303 4.043 4.340 0.011 0.000 0.215 303 L C 2.338 179.235 176.870 0.044 0.000 1.072 303 L CA 1.601 56.476 54.840 0.057 0.000 0.758 303 L CB -0.518 41.577 42.059 0.060 0.000 0.889 303 L HN 0.668 nan 8.230 nan 0.000 0.433 304 Q N 0.820 120.645 119.800 0.042 0.000 2.389 304 Q HA -0.282 4.064 4.340 0.011 0.000 0.213 304 Q C 1.350 177.369 176.000 0.031 0.000 0.989 304 Q CA 1.772 57.596 55.803 0.034 0.000 0.891 304 Q CB -0.482 28.275 28.738 0.031 0.000 0.923 304 Q HN 0.741 nan 8.270 nan 0.000 0.455 305 Q N -0.199 119.621 119.800 0.033 0.000 2.155 305 Q HA 0.256 4.603 4.340 0.011 0.000 0.220 305 Q C -0.412 175.605 176.000 0.028 0.000 0.819 305 Q CA -0.364 55.457 55.803 0.029 0.000 1.032 305 Q CB 0.624 29.379 28.738 0.028 0.000 1.151 305 Q HN 0.056 nan 8.270 nan 0.000 0.487 306 Q N 2.251 122.069 119.800 0.030 0.000 2.325 306 Q HA 0.287 4.634 4.340 0.011 0.000 0.262 306 Q C -1.847 174.169 176.000 0.027 0.000 0.968 306 Q CA -2.274 53.546 55.803 0.028 0.000 0.877 306 Q CB 1.584 30.341 28.738 0.032 0.000 1.253 306 Q HN 0.075 nan 8.270 nan 0.000 0.448 307 P HA -0.130 nan 4.420 nan 0.000 0.210 307 P C -0.562 176.755 177.300 0.028 0.000 1.191 307 P CA 1.176 64.293 63.100 0.028 0.000 0.917 307 P CB 0.316 32.035 31.700 0.031 0.000 0.778 308 K N 0.941 121.358 120.400 0.029 0.000 2.319 308 K HA 0.167 4.493 4.320 0.011 0.000 0.237 308 K C 1.093 177.706 176.600 0.020 0.000 1.113 308 K CA -0.183 56.121 56.287 0.029 0.000 1.072 308 K CB 0.576 33.100 32.500 0.040 0.000 1.734 308 K HN 0.172 nan 8.250 nan 0.000 0.429 309 K N 0.765 121.177 120.400 0.020 0.000 2.360 309 K HA -0.115 4.211 4.320 0.011 0.000 0.201 309 K C 1.164 177.772 176.600 0.013 0.000 1.046 309 K CA 0.822 57.120 56.287 0.018 0.000 0.945 309 K CB 0.335 32.849 32.500 0.023 0.000 0.750 309 K HN 0.299 nan 8.250 nan 0.000 0.464 310 E N 1.157 121.366 120.200 0.015 0.000 2.150 310 E HA -0.116 4.241 4.350 0.011 0.000 0.193 310 E C 2.047 178.651 176.600 0.007 0.000 0.985 310 E CA 0.806 57.213 56.400 0.011 0.000 0.814 310 E CB -0.117 29.592 29.700 0.015 0.000 0.752 310 E HN 0.344 nan 8.360 nan 0.000 0.466 311 L N 0.460 121.688 121.223 0.009 0.000 2.093 311 L HA -0.109 4.237 4.340 0.011 0.000 0.208 311 L C 2.599 179.456 176.870 -0.020 0.000 1.085 311 L CA 0.629 55.469 54.840 -0.001 0.000 0.755 311 L CB -0.282 41.774 42.059 -0.005 0.000 0.904 311 L HN 0.105 nan 8.230 nan 0.000 0.435 312 I N -0.041 120.519 120.570 -0.016 0.000 2.252 312 I HA -0.296 3.880 4.170 0.011 0.000 0.245 312 I C 2.393 178.496 176.117 -0.023 0.000 1.102 312 I CA 1.397 62.687 61.300 -0.017 0.000 1.385 312 I CB 0.139 38.141 38.000 0.004 0.000 1.064 312 I HN 0.104 nan 8.210 nan 0.000 0.414 313 I N 0.930 121.490 120.570 -0.016 0.000 2.226 313 I HA -0.347 3.829 4.170 0.011 0.000 0.245 313 I C 2.408 178.498 176.117 -0.046 0.000 1.100 313 I CA 1.753 63.036 61.300 -0.028 0.000 1.374 313 I CB -0.774 37.218 38.000 -0.013 0.000 1.057 313 I HN 0.444 nan 8.210 nan 0.000 0.413 314 N N 1.027 119.710 118.700 -0.029 0.000 2.120 314 N HA -0.282 4.464 4.740 0.011 0.000 0.188 314 N C 1.918 177.402 175.510 -0.044 0.000 1.024 314 N CA 1.659 54.693 53.050 -0.027 0.000 0.852 314 N CB -0.026 38.461 38.487 -0.000 0.000 1.003 314 N HN 0.428 nan 8.380 nan 0.000 0.424 315 E N 0.248 120.424 120.200 -0.039 0.000 2.085 315 E HA -0.169 4.188 4.350 0.011 0.000 0.194 315 E C 2.085 178.597 176.600 -0.146 0.000 0.994 315 E CA 0.971 57.349 56.400 -0.036 0.000 0.801 315 E CB 0.049 29.740 29.700 -0.016 0.000 0.743 315 E HN 0.332 nan 8.360 nan 0.000 0.453 316 I N 1.130 121.581 120.570 -0.198 0.000 2.202 316 I HA -0.252 3.924 4.170 0.011 0.000 0.242 316 I C 2.549 178.423 176.117 -0.405 0.000 1.091 316 I CA 1.054 62.105 61.300 -0.415 0.000 1.368 316 I CB -1.079 36.734 38.000 -0.313 0.000 1.058 316 I HN 0.296 nan 8.210 nan 0.000 0.410 317 L N -0.072 121.019 121.223 -0.220 0.000 2.083 317 L HA -0.185 4.161 4.340 0.011 0.000 0.209 317 L C 2.668 179.444 176.870 -0.157 0.000 1.083 317 L CA 0.852 55.596 54.840 -0.159 0.000 0.752 317 L CB -0.628 41.377 42.059 -0.089 0.000 0.899 317 L HN 0.040 nan 8.230 nan 0.000 0.433 318 V N -0.346 119.474 119.914 -0.157 0.000 2.307 318 V HA -0.285 3.841 4.120 0.011 0.000 0.245 318 V C 2.490 178.425 176.094 -0.267 0.000 1.045 318 V CA 1.741 63.944 62.300 -0.161 0.000 1.024 318 V CB -0.305 31.456 31.823 -0.103 0.000 0.651 318 V HN 0.374 nan 8.190 nan 0.000 0.449 319 M N -0.677 118.703 119.600 -0.365 0.000 2.117 319 M HA -0.198 4.288 4.480 0.011 0.000 0.262 319 M C 2.443 178.626 176.300 -0.195 0.000 1.065 319 M CA 1.839 56.907 55.300 -0.387 0.000 1.114 319 M CB -0.606 31.779 32.600 -0.358 0.000 1.361 319 M HN 0.206 nan 8.290 nan 0.000 0.408 320 R N 0.662 121.022 120.500 -0.233 0.000 2.091 320 R HA -0.151 4.195 4.340 0.011 0.000 0.238 320 R C 1.171 177.475 176.300 0.006 0.000 1.136 320 R CA 1.359 57.437 56.100 -0.036 0.000 0.959 320 R CB 0.085 30.342 30.300 -0.073 0.000 0.856 320 R HN 0.283 nan 8.270 nan 0.000 0.437 321 E N -0.144 120.035 120.200 -0.034 0.000 2.463 321 E HA 0.072 4.429 4.350 0.011 0.000 0.193 321 E C -0.316 176.311 176.600 0.045 0.000 1.041 321 E CA 0.126 56.529 56.400 0.005 0.000 0.879 321 E CB 0.594 30.285 29.700 -0.015 0.000 0.997 321 E HN 0.303 nan 8.360 nan 0.000 0.478 322 N N 1.486 120.217 118.700 0.051 0.000 2.646 322 N HA 0.062 4.809 4.740 0.011 0.000 0.303 322 N C -0.494 175.174 175.510 0.263 0.000 1.921 322 N CA -0.190 52.989 53.050 0.215 0.000 0.872 322 N CB 0.888 39.416 38.487 0.068 0.000 1.327 322 N HN -0.165 nan 8.380 nan 0.000 0.492 323 K N 1.463 121.946 120.400 0.138 0.000 2.382 323 K HA 0.186 4.512 4.320 0.011 0.000 0.275 323 K C 0.240 176.734 176.600 -0.176 0.000 1.009 323 K CA 0.174 56.469 56.287 0.015 0.000 0.970 323 K CB 0.885 33.393 32.500 0.013 0.000 0.934 323 K HN 0.298 nan 8.250 nan 0.000 0.479 324 N N 2.350 120.912 118.700 -0.230 0.000 2.555 324 N HA 0.136 4.883 4.740 0.011 0.000 0.265 324 N C -2.467 172.920 175.510 -0.205 0.000 1.135 324 N CA -1.130 51.659 53.050 -0.435 0.000 0.925 324 N CB 1.843 39.836 38.487 -0.822 0.000 1.662 324 N HN -0.025 nan 8.380 nan 0.000 0.489 325 P HA -0.028 nan 4.420 nan 0.000 0.218 325 P C 0.291 177.553 177.300 -0.064 0.000 1.146 325 P CA 1.196 64.236 63.100 -0.100 0.000 0.813 325 P CB 0.204 31.847 31.700 -0.096 0.000 0.778 326 N N -0.724 117.936 118.700 -0.065 0.000 2.279 326 N HA 0.167 4.913 4.740 0.011 0.000 0.226 326 N C 0.044 175.581 175.510 0.044 0.000 1.126 326 N CA 0.213 53.256 53.050 -0.012 0.000 0.846 326 N CB 0.537 39.020 38.487 -0.008 0.000 1.050 326 N HN 0.252 nan 8.380 nan 0.000 0.502 327 I N 0.769 121.371 120.570 0.053 0.000 2.498 327 I HA 0.205 4.382 4.170 0.011 0.000 0.290 327 I C 0.043 176.228 176.117 0.113 0.000 1.032 327 I CA -0.953 60.436 61.300 0.149 0.000 1.073 327 I CB 2.750 40.862 38.000 0.186 0.000 1.251 327 I HN -0.332 nan 8.210 nan 0.000 0.426 328 V N 5.267 125.271 119.914 0.149 0.000 2.557 328 V HA -0.106 4.020 4.120 0.011 0.000 0.301 328 V C 0.628 176.792 176.094 0.116 0.000 1.026 328 V CA 0.263 62.630 62.300 0.113 0.000 1.137 328 V CB 0.071 31.969 31.823 0.125 0.000 0.917 328 V HN 0.657 nan 8.190 nan 0.000 0.484 329 N N 4.033 122.780 118.700 0.078 0.000 2.468 329 N HA 0.003 4.749 4.740 0.011 0.000 0.265 329 N C -0.665 174.910 175.510 0.108 0.000 1.199 329 N CA 0.020 53.115 53.050 0.076 0.000 0.928 329 N CB 0.133 38.643 38.487 0.037 0.000 1.059 329 N HN 0.635 nan 8.380 nan 0.000 0.467 330 Y N 4.187 124.499 120.300 0.019 0.000 2.359 330 Y HA 0.258 4.812 4.550 0.007 0.000 0.334 330 Y C 0.409 176.328 175.900 0.032 0.000 1.058 330 Y CA -0.214 57.901 58.100 0.025 0.000 1.244 330 Y CB 0.569 39.027 38.460 -0.003 0.000 1.187 330 Y HN 0.576 nan 8.280 nan 0.000 0.510 331 L N 3.606 124.486 121.223 -0.571 0.000 2.362 331 L HA 0.305 4.652 4.340 0.011 0.000 0.204 331 L C -0.072 176.417 176.870 -0.635 0.000 1.060 331 L CA 0.412 54.988 54.840 -0.441 0.000 0.827 331 L CB 0.267 42.244 42.059 -0.137 0.000 1.027 331 L HN 0.619 nan 8.230 nan 0.000 0.474 332 D N -1.674 118.242 120.400 -0.807 0.000 2.808 332 D HA 0.335 4.981 4.640 0.011 0.000 0.294 332 D C -1.603 174.571 176.300 -0.211 0.000 1.278 332 D CA 0.007 53.724 54.000 -0.473 0.000 0.756 332 D CB 1.705 42.418 40.800 -0.145 0.000 1.271 332 D HN -0.011 nan 8.370 nan 0.000 0.425 333 S N -0.305 115.279 115.700 -0.193 0.000 2.570 333 S HA 0.829 5.305 4.470 0.011 0.000 0.270 333 S C -1.611 172.744 174.600 -0.409 0.000 1.149 333 S CA -0.724 57.468 58.200 -0.014 0.000 0.837 333 S CB 1.614 64.927 63.200 0.189 0.000 1.124 333 S HN 0.403 nan 8.310 nan 0.000 0.465 334 Y N -0.146 120.222 120.300 0.114 0.000 2.534 334 Y HA 0.755 5.285 4.550 -0.034 0.000 0.345 334 Y C -1.101 174.793 175.900 -0.011 0.000 1.031 334 Y CA -1.034 57.059 58.100 -0.011 0.000 1.022 334 Y CB 1.981 40.336 38.460 -0.176 0.000 1.292 334 Y HN 0.776 nan 8.280 nan 0.000 0.459 335 L N 2.879 124.163 121.223 0.102 0.000 2.406 335 L HA 0.786 5.132 4.340 0.011 0.000 0.272 335 L C -1.712 175.171 176.870 0.022 0.000 0.980 335 L CA -0.629 54.257 54.840 0.077 0.000 0.831 335 L CB 1.662 43.762 42.059 0.067 0.000 1.253 335 L HN 0.428 nan 8.230 nan 0.000 0.406 336 V N 6.658 126.577 119.914 0.009 0.000 2.305 336 V HA 0.771 4.898 4.120 0.011 0.000 0.275 336 V C 0.902 177.019 176.094 0.038 0.000 1.020 336 V CA 0.282 62.571 62.300 -0.018 0.000 0.811 336 V CB 0.099 31.870 31.823 -0.088 0.000 1.031 336 V HN 1.130 nan 8.190 nan 0.000 0.439 337 G N 4.843 113.661 108.800 0.031 0.000 2.536 337 G HA2 -0.260 3.706 3.960 0.011 0.000 0.280 337 G HA3 -0.260 3.706 3.960 0.011 0.000 0.280 337 G C 0.304 175.238 174.900 0.056 0.000 1.152 337 G CA 0.556 45.679 45.100 0.039 0.000 0.970 337 G HN 0.576 nan 8.290 nan 0.000 0.549 338 D N 1.813 122.252 120.400 0.065 0.000 2.342 338 D HA 0.215 4.862 4.640 0.011 0.000 0.221 338 D C 0.785 177.147 176.300 0.104 0.000 1.101 338 D CA 0.513 54.556 54.000 0.072 0.000 0.837 338 D CB 0.566 41.401 40.800 0.058 0.000 0.938 338 D HN 0.554 nan 8.370 nan 0.000 0.508 339 E N 1.296 121.578 120.200 0.137 0.000 2.115 339 E HA 0.277 4.634 4.350 0.011 0.000 0.282 339 E C -1.023 175.756 176.600 0.298 0.000 0.987 339 E CA -0.699 55.835 56.400 0.223 0.000 0.797 339 E CB 0.725 30.595 29.700 0.283 0.000 1.086 339 E HN -0.093 nan 8.360 nan 0.000 0.397 340 L N 6.019 127.428 121.223 0.311 0.000 2.307 340 L HA 0.546 4.893 4.340 0.011 0.000 0.284 340 L C -1.816 175.363 176.870 0.514 0.000 1.023 340 L CA -0.355 54.687 54.840 0.337 0.000 0.810 340 L CB 0.601 42.780 42.059 0.200 0.000 1.231 340 L HN 0.532 nan 8.230 nan 0.000 0.423 341 W N 4.907 126.300 121.300 0.154 0.000 2.532 341 W HA 0.664 5.356 4.660 0.052 0.000 0.321 341 W C -1.018 175.613 176.519 0.186 0.000 1.037 341 W CA -0.847 56.602 57.345 0.173 0.000 1.220 341 W CB 1.882 31.471 29.460 0.215 0.000 1.361 341 W HN 0.197 nan 8.180 nan 0.000 0.468 342 V N 4.539 124.663 119.914 0.350 0.000 2.409 342 V HA 0.471 4.598 4.120 0.011 0.000 0.291 342 V C -0.457 175.763 176.094 0.210 0.000 1.020 342 V CA -1.120 61.354 62.300 0.290 0.000 0.848 342 V CB 1.510 33.480 31.823 0.245 0.000 0.990 342 V HN 0.228 nan 8.190 nan 0.000 0.430 343 V N 6.159 126.167 119.914 0.156 0.000 2.370 343 V HA 0.563 4.690 4.120 0.011 0.000 0.283 343 V C 0.030 176.122 176.094 -0.003 0.000 1.023 343 V CA -0.389 61.929 62.300 0.030 0.000 0.857 343 V CB 1.397 33.225 31.823 0.008 0.000 0.985 343 V HN 0.723 nan 8.190 nan 0.000 0.443 344 M N 3.240 122.858 119.600 0.031 0.000 2.716 344 M HA 0.516 5.002 4.480 0.011 0.000 0.307 344 M C 0.032 176.367 176.300 0.058 0.000 1.223 344 M CA -0.775 54.564 55.300 0.065 0.000 0.871 344 M CB 2.139 34.808 32.600 0.115 0.000 1.739 344 M HN 0.871 nan 8.290 nan 0.000 0.475 345 E N 0.655 120.896 120.200 0.068 0.000 2.392 345 E HA 0.212 4.568 4.350 0.011 0.000 0.259 345 E C -1.522 175.155 176.600 0.129 0.000 1.108 345 E CA -0.369 56.079 56.400 0.081 0.000 0.916 345 E CB 0.673 30.406 29.700 0.055 0.000 0.989 345 E HN 0.504 nan 8.360 nan 0.000 0.432 346 Y N 1.974 122.272 120.300 -0.004 0.000 2.341 346 Y HA 0.384 4.940 4.550 0.011 0.000 0.337 346 Y C -1.325 174.574 175.900 -0.002 0.000 1.014 346 Y CA -1.180 56.916 58.100 -0.007 0.000 1.111 346 Y CB 0.965 39.413 38.460 -0.020 0.000 1.194 346 Y HN 0.474 nan 8.280 nan 0.000 0.462 347 L N 6.743 127.626 121.223 -0.568 0.000 2.287 347 L HA 0.484 4.831 4.340 0.011 0.000 0.287 347 L C 0.721 177.039 176.870 -0.920 0.000 1.022 347 L CA -0.629 53.897 54.840 -0.523 0.000 0.814 347 L CB 1.785 43.695 42.059 -0.248 0.000 1.217 347 L HN 0.931 nan 8.230 nan 0.000 0.420 348 A N 2.548 124.935 122.820 -0.720 0.000 2.238 348 A HA 0.106 4.432 4.320 0.011 0.000 0.208 348 A C 1.601 179.056 177.584 -0.214 0.000 1.177 348 A CA 0.851 52.590 52.037 -0.495 0.000 0.804 348 A CB -0.243 18.663 19.000 -0.158 0.000 0.823 348 A HN 0.879 nan 8.150 nan 0.000 0.482 349 G N -1.135 107.549 108.800 -0.193 0.000 3.233 349 G HA2 0.447 4.414 3.960 0.011 0.000 0.227 349 G HA3 0.447 4.414 3.960 0.011 0.000 0.227 349 G C 0.956 175.809 174.900 -0.079 0.000 1.175 349 G CA 0.537 45.575 45.100 -0.103 0.000 0.781 349 G HN 1.366 nan 8.290 nan 0.000 0.542 350 G N 0.163 108.907 108.800 -0.093 0.000 2.539 350 G HA2 -0.004 3.963 3.960 0.011 0.000 0.256 350 G HA3 -0.004 3.963 3.960 0.011 0.000 0.256 350 G C 0.353 175.225 174.900 -0.046 0.000 1.233 350 G CA 0.443 45.514 45.100 -0.048 0.000 0.936 350 G HN 1.614 nan 8.290 nan 0.000 0.571 351 S N -1.294 114.391 115.700 -0.025 0.000 2.689 351 S HA 0.671 5.148 4.470 0.011 0.000 0.306 351 S C 1.058 175.650 174.600 -0.014 0.000 1.104 351 S CA 0.259 58.446 58.200 -0.022 0.000 0.973 351 S CB 1.943 65.133 63.200 -0.015 0.000 1.121 351 S HN 1.859 nan 8.310 nan 0.000 0.523 352 L N 1.488 122.704 121.223 -0.012 0.000 2.141 352 L HA 0.052 4.399 4.340 0.011 0.000 0.209 352 L C 2.299 179.180 176.870 0.019 0.000 1.094 352 L CA 2.187 57.028 54.840 0.002 0.000 0.763 352 L CB -1.521 40.541 42.059 0.005 0.000 0.908 352 L HN 0.965 nan 8.230 nan 0.000 0.437 353 T N -0.428 114.138 114.554 0.019 0.000 2.684 353 T HA -0.181 4.175 4.350 0.011 0.000 0.267 353 T C 1.462 176.180 174.700 0.031 0.000 1.036 353 T CA 1.606 63.729 62.100 0.039 0.000 1.148 353 T CB -0.396 68.495 68.868 0.037 0.000 0.863 353 T HN 0.417 nan 8.240 nan 0.000 0.436 354 D N 0.825 121.236 120.400 0.017 0.000 2.123 354 D HA -0.071 4.575 4.640 0.011 0.000 0.196 354 D C 2.280 178.587 176.300 0.013 0.000 0.992 354 D CA 0.744 54.752 54.000 0.013 0.000 0.833 354 D CB -0.542 40.262 40.800 0.006 0.000 0.954 354 D HN 0.224 nan 8.370 nan 0.000 0.455 355 V N 1.369 121.290 119.914 0.011 0.000 2.307 355 V HA -0.190 3.937 4.120 0.011 0.000 0.245 355 V C 2.722 178.827 176.094 0.018 0.000 1.045 355 V CA 1.672 63.978 62.300 0.010 0.000 1.024 355 V CB -0.484 31.342 31.823 0.005 0.000 0.651 355 V HN 0.185 nan 8.190 nan 0.000 0.449 356 V N -0.683 119.249 119.914 0.029 0.000 2.970 356 V HA -0.094 4.032 4.120 0.011 0.000 0.260 356 V C 2.160 178.270 176.094 0.028 0.000 1.100 356 V CA 2.041 64.363 62.300 0.035 0.000 1.122 356 V CB -1.022 30.834 31.823 0.055 0.000 0.721 356 V HN 0.691 nan 8.190 nan 0.000 0.483 357 T N -3.336 111.234 114.554 0.026 0.000 3.057 357 T HA 0.182 4.538 4.350 0.011 0.000 0.254 357 T C 1.439 176.146 174.700 0.012 0.000 1.094 357 T CA 0.649 62.760 62.100 0.019 0.000 1.088 357 T CB 0.066 68.947 68.868 0.022 0.000 0.934 357 T HN 0.510 nan 8.240 nan 0.000 0.497 358 E N 1.559 121.766 120.200 0.012 0.000 2.490 358 E HA 0.189 4.545 4.350 0.011 0.000 0.209 358 E C 0.919 177.523 176.600 0.007 0.000 0.971 358 E CA 0.441 56.846 56.400 0.008 0.000 0.988 358 E CB 1.120 30.825 29.700 0.007 0.000 1.029 358 E HN 0.759 nan 8.360 nan 0.000 0.496 359 T N -2.620 111.939 114.554 0.009 0.000 2.804 359 T HA 0.436 4.793 4.350 0.011 0.000 0.290 359 T C -0.589 174.118 174.700 0.011 0.000 1.099 359 T CA -0.879 61.226 62.100 0.007 0.000 1.011 359 T CB 1.958 70.829 68.868 0.005 0.000 1.291 359 T HN 0.000 nan 8.240 nan 0.000 0.523 360 C N 2.582 121.888 119.300 0.011 0.000 2.321 360 C HA 0.684 5.151 4.460 0.011 0.000 0.323 360 C C 0.082 175.083 174.990 0.018 0.000 1.191 360 C CA -0.770 58.257 59.018 0.016 0.000 1.455 360 C CB -1.645 26.103 27.740 0.014 0.000 2.083 360 C HN 0.876 nan 8.230 nan 0.000 0.442 361 M N 5.010 124.625 119.600 0.026 0.000 2.233 361 M HA 0.274 4.761 4.480 0.011 0.000 0.350 361 M C 0.246 176.564 176.300 0.031 0.000 1.176 361 M CA 0.287 55.600 55.300 0.022 0.000 1.150 361 M CB 0.723 33.339 32.600 0.027 0.000 1.530 361 M HN 0.781 nan 8.290 nan 0.000 0.459 362 D N 0.963 121.369 120.400 0.010 0.000 2.388 362 D HA 0.135 4.782 4.640 0.011 0.000 0.254 362 D C 0.379 176.678 176.300 -0.002 0.000 1.111 362 D CA -0.515 53.494 54.000 0.016 0.000 0.993 362 D CB 0.605 41.405 40.800 -0.000 0.000 1.118 362 D HN 0.601 nan 8.370 nan 0.000 0.502 363 E N 0.097 120.304 120.200 0.011 0.000 2.160 363 E HA -0.130 4.227 4.350 0.011 0.000 0.195 363 E C 1.981 178.468 176.600 -0.189 0.000 0.991 363 E CA 1.180 57.552 56.400 -0.046 0.000 0.810 363 E CB -0.325 29.415 29.700 0.066 0.000 0.742 363 E HN 0.728 nan 8.360 nan 0.000 0.466 364 G N 1.163 109.872 108.800 -0.152 0.000 2.408 364 G HA2 -0.285 3.681 3.960 0.011 0.000 0.217 364 G HA3 -0.285 3.681 3.960 0.011 0.000 0.217 364 G C 1.450 176.223 174.900 -0.211 0.000 1.150 364 G CA 0.463 45.439 45.100 -0.206 0.000 0.776 364 G HN 0.197 nan 8.290 nan 0.000 0.542 365 Q N -0.304 119.412 119.800 -0.140 0.000 2.083 365 Q HA 0.095 4.441 4.340 0.011 0.000 0.198 365 Q C 2.593 178.515 176.000 -0.131 0.000 0.969 365 Q CA 0.765 56.500 55.803 -0.114 0.000 0.838 365 Q CB -0.138 28.561 28.738 -0.064 0.000 0.900 365 Q HN 0.503 nan 8.270 nan 0.000 0.436 366 I N 0.675 121.168 120.570 -0.129 0.000 2.226 366 I HA -0.278 3.898 4.170 0.011 0.000 0.245 366 I C 2.404 178.381 176.117 -0.232 0.000 1.100 366 I CA 0.961 62.197 61.300 -0.106 0.000 1.374 366 I CB -0.424 37.544 38.000 -0.053 0.000 1.057 366 I HN 0.171 nan 8.210 nan 0.000 0.413 367 A N 0.795 123.299 122.820 -0.528 0.000 1.940 367 A HA -0.180 4.146 4.320 0.011 0.000 0.219 367 A C 2.540 179.834 177.584 -0.482 0.000 1.176 367 A CA 1.901 53.385 52.037 -0.921 0.000 0.631 367 A CB -0.754 17.413 19.000 -1.388 0.000 0.814 367 A HN 0.450 nan 8.150 nan 0.000 0.446 368 A N -0.624 122.004 122.820 -0.321 0.000 1.877 368 A HA 0.000 4.326 4.320 0.011 0.000 0.216 368 A C 2.239 179.741 177.584 -0.137 0.000 1.186 368 A CA 1.786 53.702 52.037 -0.202 0.000 0.620 368 A CB -0.954 17.954 19.000 -0.154 0.000 0.822 368 A HN 0.386 nan 8.150 nan 0.000 0.443 369 V N -0.842 119.007 119.914 -0.109 0.000 2.343 369 V HA -0.310 3.817 4.120 0.011 0.000 0.247 369 V C 2.673 178.749 176.094 -0.029 0.000 1.051 369 V CA 2.024 64.291 62.300 -0.054 0.000 1.036 369 V CB -1.026 30.781 31.823 -0.027 0.000 0.654 369 V HN 0.715 nan 8.190 nan 0.000 0.451 370 C N -0.497 118.782 119.300 -0.036 0.000 2.413 370 C HA -0.160 4.306 4.460 0.011 0.000 0.276 370 C C 2.928 177.933 174.990 0.025 0.000 1.248 370 C CA 1.480 60.522 59.018 0.040 0.000 1.742 370 C CB -1.154 26.603 27.740 0.029 0.000 2.017 370 C HN 0.550 nan 8.230 nan 0.000 0.481 371 R N 0.899 121.358 120.500 -0.069 0.000 2.073 371 R HA -0.123 4.223 4.340 0.011 0.000 0.234 371 R C 2.139 178.433 176.300 -0.011 0.000 1.134 371 R CA 1.494 57.569 56.100 -0.042 0.000 0.952 371 R CB -0.267 29.971 30.300 -0.102 0.000 0.850 371 R HN 0.483 nan 8.270 nan 0.000 0.433 372 E N 0.340 120.523 120.200 -0.028 0.000 2.110 372 E HA -0.194 4.162 4.350 0.011 0.000 0.193 372 E C 2.139 178.741 176.600 0.004 0.000 0.988 372 E CA 1.289 57.679 56.400 -0.017 0.000 0.804 372 E CB -0.467 29.215 29.700 -0.030 0.000 0.745 372 E HN 0.451 nan 8.360 nan 0.000 0.458 373 C N 0.601 119.909 119.300 0.013 0.000 2.446 373 C HA -0.035 4.432 4.460 0.011 0.000 0.277 373 C C 2.858 177.868 174.990 0.034 0.000 1.275 373 C CA 0.190 59.220 59.018 0.019 0.000 1.727 373 C CB -1.093 26.663 27.740 0.027 0.000 2.010 373 C HN 0.350 nan 8.230 nan 0.000 0.486 374 L N 0.306 121.566 121.223 0.062 0.000 2.141 374 L HA -0.207 4.139 4.340 0.011 0.000 0.209 374 L C 2.736 179.639 176.870 0.055 0.000 1.094 374 L CA 1.378 56.263 54.840 0.074 0.000 0.763 374 L CB -0.569 41.570 42.059 0.133 0.000 0.908 374 L HN 0.472 nan 8.230 nan 0.000 0.437 375 Q N -0.568 119.261 119.800 0.048 0.000 2.084 375 Q HA -0.188 4.158 4.340 0.011 0.000 0.202 375 Q C 2.453 178.501 176.000 0.080 0.000 0.978 375 Q CA 1.652 57.486 55.803 0.052 0.000 0.844 375 Q CB -0.247 28.503 28.738 0.021 0.000 0.898 375 Q HN 0.567 nan 8.270 nan 0.000 0.426 376 A N 0.784 123.646 122.820 0.069 0.000 1.877 376 A HA -0.162 4.164 4.320 0.011 0.000 0.216 376 A C 2.059 179.724 177.584 0.136 0.000 1.186 376 A CA 1.134 53.250 52.037 0.131 0.000 0.620 376 A CB -0.712 18.352 19.000 0.107 0.000 0.822 376 A HN 0.290 nan 8.150 nan 0.000 0.443 377 L N -0.870 120.349 121.223 -0.007 0.000 2.046 377 L HA -0.204 4.142 4.340 0.011 0.000 0.208 377 L C 2.685 179.369 176.870 -0.310 0.000 1.077 377 L CA 1.852 56.538 54.840 -0.256 0.000 0.747 377 L CB -0.589 41.295 42.059 -0.292 0.000 0.896 377 L HN 0.618 nan 8.230 nan 0.000 0.432 378 E N 0.312 120.476 120.200 -0.059 0.000 2.085 378 E HA -0.288 4.069 4.350 0.011 0.000 0.194 378 E C 2.170 178.831 176.600 0.102 0.000 0.994 378 E CA 1.474 57.897 56.400 0.039 0.000 0.801 378 E CB -0.149 29.607 29.700 0.093 0.000 0.743 378 E HN 0.371 nan 8.360 nan 0.000 0.453 379 F N 1.242 121.195 119.950 0.005 0.000 2.102 379 F HA -0.163 4.370 4.527 0.009 0.000 0.298 379 F C 1.866 177.703 175.800 0.062 0.000 1.105 379 F CA 1.438 59.460 58.000 0.035 0.000 1.239 379 F CB -0.295 38.725 39.000 0.033 0.000 0.991 379 F HN 0.002 nan 8.300 nan 0.000 0.474 380 L N -0.443 120.737 121.223 -0.070 0.000 2.027 380 L HA -0.244 4.103 4.340 0.011 0.000 0.206 380 L C 2.572 179.462 176.870 0.033 0.000 1.074 380 L CA 1.812 56.597 54.840 -0.092 0.000 0.745 380 L CB -1.084 41.078 42.059 0.172 0.000 0.898 380 L HN 0.250 nan 8.230 nan 0.000 0.433 381 H N -1.148 117.927 119.070 0.009 0.000 2.423 381 H HA -0.123 4.439 4.556 0.010 0.000 0.297 381 H C 2.499 177.814 175.328 -0.022 0.000 1.075 381 H CA 1.082 57.141 56.048 0.019 0.000 1.342 381 H CB 0.141 29.939 29.762 0.058 0.000 1.395 381 H HN 0.399 nan 8.280 nan 0.000 0.530 382 S N 0.563 116.305 115.700 0.069 0.000 2.481 382 S HA -0.093 4.383 4.470 0.011 0.000 0.231 382 S C 1.235 175.797 174.600 -0.065 0.000 0.996 382 S CA 1.008 59.214 58.200 0.010 0.000 0.942 382 S CB -0.130 63.079 63.200 0.015 0.000 0.768 382 S HN 0.386 nan 8.310 nan 0.000 0.520 383 N N 0.726 119.336 118.700 -0.149 0.000 2.238 383 N HA 0.266 5.012 4.740 0.011 0.000 0.222 383 N C -0.750 174.708 175.510 -0.086 0.000 1.133 383 N CA -0.196 52.748 53.050 -0.177 0.000 0.854 383 N CB 0.296 38.550 38.487 -0.389 0.000 1.041 383 N HN 0.095 nan 8.380 nan 0.000 0.510 384 Q N -0.838 118.947 119.800 -0.026 0.000 2.487 384 Q HA -0.124 4.222 4.340 0.011 0.000 0.279 384 Q C -1.328 174.688 176.000 0.027 0.000 1.228 384 Q CA 0.541 56.345 55.803 0.001 0.000 0.873 384 Q CB -1.861 26.869 28.738 -0.013 0.000 1.260 384 Q HN 0.138 nan 8.270 nan 0.000 0.471 385 V N 0.755 120.713 119.914 0.072 0.000 2.487 385 V HA 0.561 4.687 4.120 0.011 0.000 0.298 385 V C 0.316 176.556 176.094 0.244 0.000 1.028 385 V CA -0.640 61.740 62.300 0.132 0.000 0.860 385 V CB 1.916 33.821 31.823 0.138 0.000 0.991 385 V HN 0.264 nan 8.190 nan 0.000 0.427 386 I N 4.065 124.761 120.570 0.211 0.000 2.354 386 I HA 0.361 4.538 4.170 0.011 0.000 0.292 386 I C 1.280 177.561 176.117 0.272 0.000 0.989 386 I CA -0.614 60.840 61.300 0.256 0.000 1.188 386 I CB 1.459 39.560 38.000 0.168 0.000 1.342 386 I HN 0.753 nan 8.210 nan 0.000 0.457 387 H N 7.417 126.610 119.070 0.205 0.000 2.326 387 H HA -0.022 4.541 4.556 0.011 0.000 0.301 387 H C 0.941 176.315 175.328 0.077 0.000 1.081 387 H CA 1.837 57.927 56.048 0.069 0.000 1.334 387 H CB 0.461 30.199 29.762 -0.040 0.000 1.385 387 H HN 0.623 nan 8.280 nan 0.000 0.504 388 R N -0.538 120.126 120.500 0.273 0.000 3.922 388 R HA -0.187 4.159 4.340 0.011 0.000 0.447 388 R C -0.468 175.935 176.300 0.172 0.000 1.035 388 R CA 1.210 57.416 56.100 0.176 0.000 1.289 388 R CB -1.617 28.760 30.300 0.130 0.000 1.906 388 R HN 0.353 nan 8.270 nan 0.000 0.540 389 D N 0.241 120.866 120.400 0.375 0.000 2.992 389 D HA 0.196 4.843 4.640 0.011 0.000 0.372 389 D C -0.404 175.997 176.300 0.168 0.000 1.374 389 D CA -0.309 53.841 54.000 0.251 0.000 0.769 389 D CB 0.317 41.296 40.800 0.299 0.000 1.215 389 D HN 0.030 nan 8.370 nan 0.000 0.473 390 I N 2.334 122.931 120.570 0.045 0.000 2.556 390 I HA 0.192 4.369 4.170 0.011 0.000 0.284 390 I C 0.603 176.544 176.117 -0.292 0.000 1.114 390 I CA 0.486 61.670 61.300 -0.193 0.000 1.418 390 I CB 0.045 37.990 38.000 -0.091 0.000 1.394 390 I HN 0.274 nan 8.210 nan 0.000 0.552 391 K N 1.975 122.119 120.400 -0.426 0.000 2.660 391 K HA 0.212 4.538 4.320 0.011 0.000 0.285 391 K C 0.399 176.770 176.600 -0.382 0.000 0.997 391 K CA -0.468 55.349 56.287 -0.785 0.000 0.861 391 K CB 0.597 32.093 32.500 -1.673 0.000 1.469 391 K HN 0.320 nan 8.250 nan 0.000 0.395 392 S N 0.286 115.871 115.700 -0.192 0.000 2.402 392 S HA -0.258 4.219 4.470 0.011 0.000 0.233 392 S C 0.929 175.476 174.600 -0.089 0.000 1.030 392 S CA 2.091 60.259 58.200 -0.054 0.000 1.003 392 S CB -0.745 62.496 63.200 0.070 0.000 0.813 392 S HN 0.696 nan 8.310 nan 0.000 0.477 393 D N 2.165 122.477 120.400 -0.147 0.000 2.221 393 D HA -0.035 4.611 4.640 0.011 0.000 0.204 393 D C 1.240 177.486 176.300 -0.090 0.000 0.982 393 D CA 1.083 55.022 54.000 -0.102 0.000 0.857 393 D CB -0.266 40.461 40.800 -0.122 0.000 0.934 393 D HN 0.404 nan 8.370 nan 0.000 0.475 394 N N 0.190 118.812 118.700 -0.129 0.000 2.268 394 N HA 0.061 4.807 4.740 0.011 0.000 0.204 394 N C -0.568 174.887 175.510 -0.091 0.000 1.124 394 N CA 0.170 53.163 53.050 -0.095 0.000 0.838 394 N CB 0.666 39.093 38.487 -0.100 0.000 0.994 394 N HN 0.157 nan 8.380 nan 0.000 0.489 395 I N 2.082 122.605 120.570 -0.079 0.000 2.359 395 I HA 0.303 4.480 4.170 0.011 0.000 0.284 395 I C 0.102 176.197 176.117 -0.037 0.000 1.018 395 I CA -0.497 60.769 61.300 -0.056 0.000 1.173 395 I CB 0.793 38.764 38.000 -0.050 0.000 1.326 395 I HN -0.220 nan 8.210 nan 0.000 0.462 396 L N 6.517 127.722 121.223 -0.029 0.000 2.343 396 L HA 0.603 4.950 4.340 0.011 0.000 0.275 396 L C -0.323 176.519 176.870 -0.048 0.000 1.056 396 L CA -0.776 54.041 54.840 -0.038 0.000 0.804 396 L CB 1.577 43.616 42.059 -0.033 0.000 1.203 396 L HN 0.336 nan 8.230 nan 0.000 0.440 397 L N 1.124 122.308 121.223 -0.066 0.000 2.365 397 L HA 0.643 4.989 4.340 0.011 0.000 0.273 397 L C 0.407 177.219 176.870 -0.096 0.000 1.000 397 L CA -0.587 54.212 54.840 -0.067 0.000 0.819 397 L CB 1.872 43.899 42.059 -0.053 0.000 1.284 397 L HN 0.631 nan 8.230 nan 0.000 0.418 398 G N 1.355 110.104 108.800 -0.084 0.000 2.504 398 G HA2 0.338 4.305 3.960 0.011 0.000 0.288 398 G HA3 0.338 4.305 3.960 0.011 0.000 0.288 398 G C 0.727 175.581 174.900 -0.077 0.000 1.182 398 G CA -0.638 44.405 45.100 -0.096 0.000 0.894 398 G HN 0.524 nan 8.290 nan 0.000 0.521 399 M N 0.884 120.440 119.600 -0.074 0.000 2.446 399 M HA -0.037 4.450 4.480 0.011 0.000 0.263 399 M C 1.746 178.023 176.300 -0.040 0.000 1.066 399 M CA 0.956 56.225 55.300 -0.051 0.000 1.087 399 M CB -0.680 31.896 32.600 -0.039 0.000 1.406 399 M HN 0.717 nan 8.290 nan 0.000 0.459 400 D N -1.180 119.195 120.400 -0.041 0.000 2.340 400 D HA 0.166 4.813 4.640 0.011 0.000 0.220 400 D C 1.363 177.640 176.300 -0.038 0.000 1.039 400 D CA 0.918 54.898 54.000 -0.035 0.000 0.866 400 D CB -0.316 40.465 40.800 -0.031 0.000 0.913 400 D HN 0.430 nan 8.370 nan 0.000 0.523 401 G N -0.388 108.387 108.800 -0.042 0.000 2.176 401 G HA2 -0.246 3.720 3.960 0.011 0.000 0.232 401 G HA3 -0.246 3.720 3.960 0.011 0.000 0.232 401 G C 0.253 175.126 174.900 -0.045 0.000 0.986 401 G CA 0.067 45.141 45.100 -0.043 0.000 0.643 401 G HN 0.380 nan 8.290 nan 0.000 0.522 402 S N -0.542 115.131 115.700 -0.045 0.000 2.568 402 S HA 0.456 4.932 4.470 0.011 0.000 0.282 402 S C 0.399 174.974 174.600 -0.042 0.000 1.338 402 S CA 0.184 58.359 58.200 -0.043 0.000 1.045 402 S CB 2.053 65.228 63.200 -0.042 0.000 0.873 402 S HN 0.832 nan 8.310 nan 0.000 0.516 403 V N 4.063 123.956 119.914 -0.036 0.000 2.407 403 V HA 0.449 4.575 4.120 0.011 0.000 0.291 403 V C -0.263 175.820 176.094 -0.019 0.000 1.018 403 V CA -0.593 61.689 62.300 -0.030 0.000 0.842 403 V CB 1.362 33.167 31.823 -0.031 0.000 0.996 403 V HN 0.766 nan 8.190 nan 0.000 0.426 404 K N 4.075 124.468 120.400 -0.012 0.000 2.427 404 K HA 0.623 4.950 4.320 0.011 0.000 0.252 404 K C -1.310 175.304 176.600 0.023 0.000 0.931 404 K CA -0.971 55.324 56.287 0.013 0.000 0.793 404 K CB 2.952 35.464 32.500 0.021 0.000 1.211 404 K HN 0.446 nan 8.250 nan 0.000 0.426 405 L N 1.255 122.510 121.223 0.052 0.000 2.375 405 L HA 0.466 4.812 4.340 0.011 0.000 0.271 405 L C -0.109 176.845 176.870 0.140 0.000 1.107 405 L CA 0.887 55.744 54.840 0.029 0.000 0.806 405 L CB 1.549 43.612 42.059 0.007 0.000 1.146 405 L HN 0.750 nan 8.230 nan 0.000 0.447 406 T N 1.920 116.522 114.554 0.080 0.000 2.696 406 T HA 0.388 4.744 4.350 0.011 0.000 0.291 406 T C -1.562 173.187 174.700 0.082 0.000 1.095 406 T CA -0.193 62.014 62.100 0.180 0.000 1.026 406 T CB 0.754 69.703 68.868 0.134 0.000 1.390 406 T HN 0.832 nan 8.240 nan 0.000 0.513 407 D N 0.416 120.884 120.400 0.113 0.000 4.044 407 D HA -0.144 4.503 4.640 0.011 0.000 0.242 407 D C -0.644 175.480 176.300 -0.293 0.000 1.076 407 D CA 0.410 54.398 54.000 -0.020 0.000 1.171 407 D CB -1.109 39.663 40.800 -0.047 0.000 0.866 407 D HN 0.425 nan 8.370 nan 0.000 0.413 408 F N 0.523 120.408 119.950 -0.108 0.000 2.668 408 F HA 0.344 4.878 4.527 0.012 0.000 0.297 408 F C 2.241 177.917 175.800 -0.207 0.000 1.124 408 F CA 0.198 58.086 58.000 -0.186 0.000 1.353 408 F CB 0.636 39.587 39.000 -0.081 0.000 0.992 408 F HN 0.363 nan 8.300 nan 0.000 0.524 409 G N -0.750 107.917 108.800 -0.222 0.000 2.559 409 G HA2 -0.197 3.769 3.960 0.011 0.000 0.216 409 G HA3 -0.197 3.769 3.960 0.011 0.000 0.216 409 G C 1.127 175.768 174.900 -0.431 0.000 1.126 409 G CA 0.610 45.489 45.100 -0.367 0.000 0.778 409 G HN 0.461 nan 8.290 nan 0.000 0.543 410 F N 0.104 119.986 119.950 -0.114 0.000 2.729 410 F HA 0.204 4.739 4.527 0.013 0.000 0.315 410 F C 1.732 177.484 175.800 -0.081 0.000 1.102 410 F CA -1.400 56.549 58.000 -0.086 0.000 1.204 410 F CB 0.082 39.028 39.000 -0.090 0.000 1.052 410 F HN 0.133 nan 8.300 nan 0.000 0.551 411 C N 1.376 120.706 119.300 0.049 0.000 2.705 411 C HA 0.751 5.218 4.460 0.011 0.000 0.382 411 C C 0.547 175.605 174.990 0.114 0.000 1.322 411 C CA -0.600 58.463 59.018 0.075 0.000 2.290 411 C CB 0.202 28.033 27.740 0.151 0.000 2.650 411 C HN 0.383 nan 8.230 nan 0.000 0.695 412 A N 1.896 124.787 122.820 0.118 0.000 2.435 412 A HA 0.708 5.034 4.320 0.011 0.000 0.304 412 A C -0.866 176.761 177.584 0.071 0.000 1.064 412 A CA -0.541 51.547 52.037 0.086 0.000 0.727 412 A CB 1.075 20.121 19.000 0.077 0.000 1.284 412 A HN 0.936 nan 8.150 nan 0.000 0.415 413 Q N 1.383 121.207 119.800 0.039 0.000 2.322 413 Q HA 0.600 4.946 4.340 0.011 0.000 0.265 413 Q C -0.549 175.451 176.000 0.001 0.000 0.985 413 Q CA -0.407 55.410 55.803 0.023 0.000 0.849 413 Q CB 2.193 30.939 28.738 0.013 0.000 1.274 413 Q HN 0.782 nan 8.270 nan 0.000 0.449 414 I N -1.378 119.188 120.570 -0.007 0.000 3.133 414 I HA 0.788 4.965 4.170 0.011 0.000 0.311 414 I C -0.089 176.015 176.117 -0.022 0.000 1.072 414 I CA -0.773 60.512 61.300 -0.025 0.000 1.015 414 I CB 2.299 40.276 38.000 -0.038 0.000 1.233 414 I HN 0.603 nan 8.210 nan 0.000 0.473 415 T N -1.784 112.753 114.554 -0.027 0.000 2.754 415 T HA 0.508 4.865 4.350 0.011 0.000 0.296 415 T C -2.442 172.244 174.700 -0.023 0.000 1.205 415 T CA -1.379 60.708 62.100 -0.022 0.000 1.009 415 T CB 1.207 70.064 68.868 -0.019 0.000 1.368 415 T HN 0.353 nan 8.240 nan 0.000 0.509 416 P HA -0.088 nan 4.420 nan 0.000 0.215 416 P C 1.489 178.777 177.300 -0.021 0.000 1.157 416 P CA 1.284 64.373 63.100 -0.017 0.000 0.874 416 P CB 0.089 31.782 31.700 -0.012 0.000 0.790 417 E N -0.246 119.941 120.200 -0.021 0.000 2.002 417 E HA -0.214 4.143 4.350 0.011 0.000 0.205 417 E C 0.979 177.559 176.600 -0.032 0.000 1.020 417 E CA 1.264 57.650 56.400 -0.024 0.000 0.856 417 E CB -0.393 29.294 29.700 -0.022 0.000 0.788 417 E HN 0.440 nan 8.360 nan 0.000 0.477 418 Q N 0.693 120.472 119.800 -0.036 0.000 3.122 418 Q HA 0.128 4.474 4.340 0.011 0.000 0.360 418 Q C 0.768 176.733 176.000 -0.059 0.000 1.300 418 Q CA 0.043 55.817 55.803 -0.049 0.000 0.982 418 Q CB 0.634 29.346 28.738 -0.044 0.000 1.534 418 Q HN 0.054 nan 8.270 nan 0.000 0.474 419 S N 0.408 116.073 115.700 -0.059 0.000 2.489 419 S HA 0.006 4.483 4.470 0.011 0.000 0.228 419 S C 0.407 174.953 174.600 -0.091 0.000 0.995 419 S CA 0.224 58.388 58.200 -0.061 0.000 0.934 419 S CB 0.238 63.410 63.200 -0.046 0.000 0.771 419 S HN 0.375 nan 8.310 nan 0.000 0.522 420 K N 0.280 120.607 120.400 -0.122 0.000 2.328 420 K HA 0.600 4.927 4.320 0.011 0.000 0.246 420 K C -0.617 175.802 176.600 -0.302 0.000 0.955 420 K CA -0.960 55.206 56.287 -0.201 0.000 0.817 420 K CB 1.282 33.688 32.500 -0.158 0.000 1.208 420 K HN -0.045 nan 8.250 nan 0.000 0.432 421 R N -0.047 120.094 120.500 -0.598 0.000 2.875 421 R HA 0.509 4.855 4.340 0.011 0.000 0.251 421 R C -0.054 175.781 176.300 -0.774 0.000 1.123 421 R CA -0.761 54.932 56.100 -0.678 0.000 1.064 421 R CB 1.568 31.442 30.300 -0.709 0.000 1.205 421 R HN 0.711 nan 8.270 nan 0.000 0.503 422 S N -1.110 114.382 115.700 -0.346 0.000 2.692 422 S HA 0.054 4.531 4.470 0.011 0.000 0.269 422 S C -0.328 174.358 174.600 0.143 0.000 1.080 422 S CA -0.101 58.068 58.200 -0.052 0.000 1.058 422 S CB 0.575 63.746 63.200 -0.048 0.000 0.982 422 S HN 0.594 nan 8.310 nan 0.000 0.534 423 T N 4.287 118.897 114.554 0.094 0.000 2.831 423 T HA 0.138 4.494 4.350 0.011 0.000 0.291 423 T C 0.083 174.860 174.700 0.129 0.000 0.981 423 T CA 0.752 62.910 62.100 0.097 0.000 1.174 423 T CB -0.164 68.742 68.868 0.063 0.000 0.929 423 T HN 0.251 nan 8.240 nan 0.000 0.532 424 M N 4.514 124.134 119.600 0.034 0.000 2.383 424 M HA 0.159 4.646 4.480 0.011 0.000 0.337 424 M C 1.156 177.380 176.300 -0.127 0.000 1.422 424 M CA -0.289 54.982 55.300 -0.047 0.000 1.333 424 M CB 0.176 32.741 32.600 -0.058 0.000 1.488 424 M HN 0.626 nan 8.290 nan 0.000 0.454 425 V N -0.100 119.696 119.914 -0.197 0.000 3.572 425 V HA 0.412 4.538 4.120 0.011 0.000 0.260 425 V C 0.911 176.613 176.094 -0.653 0.000 1.324 425 V CA 0.190 62.219 62.300 -0.453 0.000 1.068 425 V CB -0.307 31.250 31.823 -0.443 0.000 0.837 425 V HN 0.704 nan 8.190 nan 0.000 0.450 426 G N 0.968 109.559 108.800 -0.349 0.000 2.634 426 G HA2 0.410 4.377 3.960 0.011 0.000 0.255 426 G HA3 0.410 4.377 3.960 0.011 0.000 0.255 426 G C -0.130 174.695 174.900 -0.125 0.000 1.205 426 G CA 0.154 45.122 45.100 -0.219 0.000 0.884 426 G HN 0.302 nan 8.290 nan 0.000 0.549 427 T N 2.986 117.551 114.554 0.019 0.000 2.799 427 T HA 0.216 4.572 4.350 0.011 0.000 0.296 427 T C -1.209 173.626 174.700 0.225 0.000 0.947 427 T CA -0.644 61.547 62.100 0.152 0.000 1.141 427 T CB 1.527 70.536 68.868 0.234 0.000 0.891 427 T HN 0.241 nan 8.240 nan 0.000 0.533 428 P HA -0.236 nan 4.420 nan 0.000 0.221 428 P C 0.925 178.183 177.300 -0.069 0.000 1.160 428 P CA 1.675 64.693 63.100 -0.137 0.000 0.933 428 P CB -0.102 31.349 31.700 -0.414 0.000 0.793 429 Y N -3.152 117.254 120.300 0.177 0.000 2.384 429 Y HA -0.142 4.414 4.550 0.010 0.000 0.289 429 Y C 2.166 178.019 175.900 -0.079 0.000 1.152 429 Y CA 0.628 58.699 58.100 -0.049 0.000 1.258 429 Y CB -0.847 37.362 38.460 -0.417 0.000 0.979 429 Y HN 0.179 nan 8.280 nan 0.000 0.549 430 W N -0.933 120.521 121.300 0.256 0.000 3.220 430 W HA 0.270 4.937 4.660 0.012 0.000 0.328 430 W C -0.079 176.595 176.519 0.260 0.000 1.205 430 W CA -0.307 57.191 57.345 0.256 0.000 1.773 430 W CB 0.042 29.613 29.460 0.185 0.000 1.086 430 W HN -0.016 nan 8.180 nan 0.000 0.622 431 M N 0.850 120.628 119.600 0.297 0.000 2.228 431 M HA 0.285 4.772 4.480 0.011 0.000 0.351 431 M C 0.699 176.846 176.300 -0.254 0.000 1.233 431 M CA 0.025 55.345 55.300 0.033 0.000 1.129 431 M CB 0.897 33.449 32.600 -0.081 0.000 1.604 431 M HN -0.231 nan 8.290 nan 0.000 0.457 432 A N 4.867 127.371 122.820 -0.525 0.000 2.425 432 A HA 0.319 4.645 4.320 0.011 0.000 0.249 432 A C -1.813 175.271 177.584 -0.833 0.000 1.084 432 A CA -1.362 49.976 52.037 -1.166 0.000 0.781 432 A CB -0.251 18.368 19.000 -0.635 0.000 1.019 432 A HN 0.610 nan 8.150 nan 0.000 0.490 433 P HA -0.245 nan 4.420 nan 0.000 0.216 433 P C 1.337 178.432 177.300 -0.341 0.000 1.154 433 P CA 1.783 64.557 63.100 -0.544 0.000 0.865 433 P CB 0.098 31.488 31.700 -0.516 0.000 0.789 434 E N -0.231 119.783 120.200 -0.309 0.000 2.265 434 E HA -0.105 4.252 4.350 0.011 0.000 0.196 434 E C 1.776 178.304 176.600 -0.120 0.000 0.996 434 E CA 1.134 57.438 56.400 -0.160 0.000 0.832 434 E CB -1.314 28.334 29.700 -0.086 0.000 0.756 434 E HN 0.116 nan 8.360 nan 0.000 0.491 435 V N 1.247 121.020 119.914 -0.236 0.000 2.358 435 V HA -0.178 3.949 4.120 0.011 0.000 0.246 435 V C 2.444 178.463 176.094 -0.124 0.000 1.047 435 V CA 1.530 63.684 62.300 -0.244 0.000 1.035 435 V CB -0.226 31.333 31.823 -0.440 0.000 0.658 435 V HN 0.193 nan 8.190 nan 0.000 0.452 436 V N -0.121 119.702 119.914 -0.152 0.000 2.500 436 V HA 0.021 4.147 4.120 0.011 0.000 0.243 436 V C 1.400 177.448 176.094 -0.076 0.000 1.039 436 V CA 1.616 63.853 62.300 -0.106 0.000 1.053 436 V CB 0.356 32.106 31.823 -0.122 0.000 0.695 436 V HN 0.733 nan 8.190 nan 0.000 0.463 437 T N -0.410 114.087 114.554 -0.095 0.000 2.875 437 T HA 0.639 4.995 4.350 0.011 0.000 0.284 437 T C 0.118 174.789 174.700 -0.048 0.000 0.995 437 T CA 0.696 62.754 62.100 -0.069 0.000 1.060 437 T CB 1.393 70.209 68.868 -0.087 0.000 0.967 437 T HN 1.278 nan 8.240 nan 0.000 0.476 438 R N -0.851 119.632 120.500 -0.029 0.000 3.752 438 R HA 0.336 4.682 4.340 0.011 0.000 0.536 438 R C 0.025 176.327 176.300 0.004 0.000 0.241 438 R CA 1.738 57.830 56.100 -0.015 0.000 1.666 438 R CB -2.343 27.946 30.300 -0.018 0.000 1.026 438 R HN 2.069 nan 8.270 nan 0.000 0.556 439 K N -0.134 120.272 120.400 0.010 0.000 2.270 439 K HA 1.088 5.415 4.320 0.011 0.000 0.248 439 K C 1.323 177.936 176.600 0.021 0.000 1.076 439 K CA 0.754 57.055 56.287 0.024 0.000 0.957 439 K CB -0.114 32.384 32.500 -0.004 0.000 1.400 439 K HN 2.867 nan 8.250 nan 0.000 0.573 440 A N 0.272 123.070 122.820 -0.037 0.000 1.565 440 A HA 0.125 4.452 4.320 0.011 0.000 0.204 440 A C -0.172 177.387 177.584 -0.041 0.000 1.246 440 A CA 1.405 53.376 52.037 -0.110 0.000 0.672 440 A CB -2.410 16.544 19.000 -0.076 0.000 1.156 440 A HN 2.019 nan 8.150 nan 0.000 0.201 441 Y N -0.017 120.257 120.300 -0.043 0.000 2.598 441 Y HA 0.902 5.458 4.550 0.010 0.000 0.340 441 Y C 0.689 176.563 175.900 -0.044 0.000 1.038 441 Y CA -0.828 57.244 58.100 -0.048 0.000 1.100 441 Y CB 0.820 39.245 38.460 -0.058 0.000 1.281 441 Y HN 1.009 nan 8.280 nan 0.000 0.488 442 G N -0.364 108.541 108.800 0.175 0.000 3.209 442 G HA2 0.480 4.446 3.960 0.011 0.000 0.236 442 G HA3 0.480 4.446 3.960 0.011 0.000 0.236 442 G C -2.414 172.531 174.900 0.075 0.000 1.329 442 G CA -2.023 43.112 45.100 0.058 0.000 1.015 442 G HN 0.399 nan 8.290 nan 0.000 0.571 443 P HA -0.041 nan 4.420 nan 0.000 0.218 443 P C 1.417 178.604 177.300 -0.188 0.000 1.146 443 P CA 1.151 64.038 63.100 -0.355 0.000 0.813 443 P CB 0.177 31.458 31.700 -0.699 0.000 0.778 444 K N -0.324 120.061 120.400 -0.025 0.000 2.585 444 K HA -0.054 4.272 4.320 0.011 0.000 0.194 444 K C 1.651 178.334 176.600 0.139 0.000 1.037 444 K CA 0.864 57.203 56.287 0.086 0.000 0.964 444 K CB -0.522 32.028 32.500 0.083 0.000 0.787 444 K HN 0.194 nan 8.250 nan 0.000 0.488 445 V N -1.660 118.320 119.914 0.109 0.000 2.667 445 V HA -0.173 3.953 4.120 0.011 0.000 0.252 445 V C 1.373 177.577 176.094 0.183 0.000 1.065 445 V CA 1.580 63.929 62.300 0.082 0.000 1.083 445 V CB -0.233 31.537 31.823 -0.088 0.000 0.692 445 V HN 0.096 nan 8.190 nan 0.000 0.468 446 D N 0.648 121.179 120.400 0.218 0.000 2.183 446 D HA -0.019 4.628 4.640 0.011 0.000 0.203 446 D C 2.161 178.603 176.300 0.237 0.000 0.969 446 D CA 1.115 55.269 54.000 0.256 0.000 0.842 446 D CB 0.003 41.026 40.800 0.371 0.000 0.957 446 D HN 0.403 nan 8.370 nan 0.000 0.484 447 I N 0.448 121.165 120.570 0.246 0.000 2.252 447 I HA -0.195 3.982 4.170 0.011 0.000 0.245 447 I C 2.362 178.570 176.117 0.151 0.000 1.102 447 I CA 0.659 62.062 61.300 0.171 0.000 1.385 447 I CB -1.116 36.971 38.000 0.145 0.000 1.064 447 I HN 0.260 nan 8.210 nan 0.000 0.414 448 W N 2.233 123.554 121.300 0.036 0.000 2.335 448 W HA -0.222 4.444 4.660 0.010 0.000 0.311 448 W C 2.482 179.043 176.519 0.069 0.000 1.213 448 W CA 1.852 59.211 57.345 0.023 0.000 1.274 448 W CB -0.469 28.999 29.460 0.013 0.000 1.148 448 W HN 0.092 nan 8.180 nan 0.000 0.498 449 S N 1.401 117.339 115.700 0.395 0.000 2.383 449 S HA -0.241 4.235 4.470 0.011 0.000 0.229 449 S C 1.739 176.480 174.600 0.234 0.000 1.030 449 S CA 1.563 59.985 58.200 0.370 0.000 1.002 449 S CB -0.841 62.551 63.200 0.320 0.000 0.829 449 S HN 0.300 nan 8.310 nan 0.000 0.467 450 L N 2.205 123.512 121.223 0.141 0.000 2.083 450 L HA 0.031 4.377 4.340 0.011 0.000 0.209 450 L C 2.210 179.125 176.870 0.075 0.000 1.083 450 L CA 1.991 56.899 54.840 0.114 0.000 0.752 450 L CB -1.263 40.860 42.059 0.107 0.000 0.899 450 L HN 0.283 nan 8.230 nan 0.000 0.433 451 G N -0.079 108.682 108.800 -0.065 0.000 2.422 451 G HA2 -0.200 3.767 3.960 0.011 0.000 0.218 451 G HA3 -0.200 3.767 3.960 0.011 0.000 0.218 451 G C 1.485 176.278 174.900 -0.177 0.000 1.146 451 G CA 0.906 45.897 45.100 -0.182 0.000 0.769 451 G HN 0.384 nan 8.290 nan 0.000 0.547 452 I N 0.499 120.966 120.570 -0.172 0.000 2.394 452 I HA -0.035 4.141 4.170 0.011 0.000 0.251 452 I C 2.582 178.734 176.117 0.059 0.000 1.136 452 I CA 0.909 62.131 61.300 -0.130 0.000 1.425 452 I CB -0.849 37.092 38.000 -0.098 0.000 1.079 452 I HN 0.243 nan 8.210 nan 0.000 0.425 453 M N 0.557 120.294 119.600 0.230 0.000 2.229 453 M HA -0.133 4.353 4.480 0.011 0.000 0.264 453 M C 2.278 178.681 176.300 0.172 0.000 1.063 453 M CA 1.725 57.189 55.300 0.274 0.000 1.114 453 M CB -0.024 32.711 32.600 0.225 0.000 1.387 453 M HN 0.193 nan 8.290 nan 0.000 0.420 454 A N 0.322 123.233 122.820 0.152 0.000 1.930 454 A HA -0.108 4.219 4.320 0.011 0.000 0.217 454 A C 1.957 179.608 177.584 0.112 0.000 1.175 454 A CA 1.335 53.495 52.037 0.206 0.000 0.627 454 A CB -0.902 18.284 19.000 0.311 0.000 0.815 454 A HN 0.579 nan 8.150 nan 0.000 0.443 455 I N -0.314 120.251 120.570 -0.008 0.000 2.286 455 I HA -0.255 3.921 4.170 0.011 0.000 0.248 455 I C 2.425 178.520 176.117 -0.036 0.000 1.115 455 I CA 1.434 62.683 61.300 -0.085 0.000 1.392 455 I CB -0.468 37.425 38.000 -0.179 0.000 1.065 455 I HN 0.448 nan 8.210 nan 0.000 0.418 456 E N 0.696 120.905 120.200 0.015 0.000 2.085 456 E HA -0.249 4.108 4.350 0.011 0.000 0.194 456 E C 2.278 178.915 176.600 0.060 0.000 0.994 456 E CA 1.403 57.832 56.400 0.047 0.000 0.801 456 E CB -0.164 29.627 29.700 0.151 0.000 0.743 456 E HN 0.501 nan 8.360 nan 0.000 0.453 457 M N 0.130 119.787 119.600 0.094 0.000 2.296 457 M HA -0.111 4.375 4.480 0.011 0.000 0.265 457 M C 2.117 178.477 176.300 0.099 0.000 1.064 457 M CA 1.134 56.495 55.300 0.101 0.000 1.109 457 M CB -0.107 32.573 32.600 0.134 0.000 1.396 457 M HN 0.128 nan 8.290 nan 0.000 0.430 458 I N -0.362 120.262 120.570 0.090 0.000 2.270 458 I HA -0.173 4.003 4.170 0.011 0.000 0.239 458 I C 1.796 177.918 176.117 0.007 0.000 1.080 458 I CA 1.234 62.571 61.300 0.061 0.000 1.383 458 I CB -0.133 37.860 38.000 -0.012 0.000 1.097 458 I HN 0.231 nan 8.210 nan 0.000 0.420 459 E N 0.136 120.320 120.200 -0.027 0.000 2.472 459 E HA 0.155 4.511 4.350 0.011 0.000 0.196 459 E C 1.381 177.959 176.600 -0.037 0.000 1.033 459 E CA 0.586 56.959 56.400 -0.046 0.000 0.886 459 E CB 0.751 30.399 29.700 -0.087 0.000 0.944 459 E HN 0.587 nan 8.360 nan 0.000 0.492 460 G N 1.924 110.714 108.800 -0.017 0.000 2.213 460 G HA2 -0.269 3.698 3.960 0.011 0.000 0.236 460 G HA3 -0.269 3.698 3.960 0.011 0.000 0.236 460 G C 0.049 174.939 174.900 -0.018 0.000 0.991 460 G CA 0.423 45.517 45.100 -0.009 0.000 0.629 460 G HN 0.391 nan 8.290 nan 0.000 0.517 461 E N -0.270 119.896 120.200 -0.056 0.000 2.401 461 E HA 0.567 4.924 4.350 0.011 0.000 0.280 461 E C -3.293 173.192 176.600 -0.192 0.000 1.039 461 E CA -2.153 54.186 56.400 -0.103 0.000 0.814 461 E CB 2.187 31.808 29.700 -0.132 0.000 1.275 461 E HN 0.161 nan 8.360 nan 0.000 0.448 462 P HA 0.259 nan 4.420 nan 0.000 0.274 462 P C -2.509 174.544 177.300 -0.411 0.000 1.246 462 P CA -1.448 61.364 63.100 -0.479 0.000 0.795 462 P CB -0.163 30.943 31.700 -0.990 0.000 1.006 463 P HA 0.033 nan 4.420 nan 0.000 0.269 463 P C -0.433 176.624 177.300 -0.405 0.000 1.215 463 P CA 0.424 63.179 63.100 -0.574 0.000 0.780 463 P CB -0.345 30.840 31.700 -0.858 0.000 0.898 464 Y N -1.885 118.383 120.300 -0.052 0.000 4.753 464 Y HA -0.250 4.306 4.550 0.010 0.000 0.232 464 Y C 1.396 177.294 175.900 -0.002 0.000 1.029 464 Y CA -0.389 57.725 58.100 0.025 0.000 1.996 464 Y CB -2.443 36.087 38.460 0.118 0.000 1.602 464 Y HN 0.197 nan 8.280 nan 0.000 0.621 465 L N 2.372 123.485 121.223 -0.184 0.000 2.129 465 L HA -0.247 4.099 4.340 0.011 0.000 0.212 465 L C 2.047 178.781 176.870 -0.226 0.000 1.087 465 L CA 2.581 57.074 54.840 -0.579 0.000 0.757 465 L CB -0.539 41.221 42.059 -0.497 0.000 0.896 465 L HN 0.497 nan 8.230 nan 0.000 0.434 466 N N -0.944 117.723 118.700 -0.055 0.000 2.443 466 N HA -0.113 4.633 4.740 0.011 0.000 0.184 466 N C 0.178 175.740 175.510 0.086 0.000 1.037 466 N CA 0.582 53.641 53.050 0.014 0.000 0.896 466 N CB -0.488 38.011 38.487 0.019 0.000 0.959 466 N HN 0.472 nan 8.380 nan 0.000 0.442 467 E N 1.194 121.497 120.200 0.172 0.000 2.250 467 E HA 0.117 4.473 4.350 0.011 0.000 0.269 467 E C -0.159 176.578 176.600 0.228 0.000 1.018 467 E CA -0.792 55.719 56.400 0.185 0.000 0.873 467 E CB 1.008 30.818 29.700 0.183 0.000 1.134 467 E HN 0.109 nan 8.360 nan 0.000 0.403 468 N N 2.355 121.133 118.700 0.130 0.000 2.412 468 N HA -0.025 4.722 4.740 0.011 0.000 0.254 468 N C -1.796 173.751 175.510 0.062 0.000 1.232 468 N CA -1.006 52.104 53.050 0.100 0.000 0.880 468 N CB 0.877 39.390 38.487 0.044 0.000 1.076 468 N HN 0.035 nan 8.380 nan 0.000 0.458 469 P HA -0.174 nan 4.420 nan 0.000 0.217 469 P C 1.363 178.559 177.300 -0.174 0.000 1.151 469 P CA 1.414 64.376 63.100 -0.229 0.000 0.849 469 P CB 0.161 31.763 31.700 -0.164 0.000 0.787 470 L N -1.304 119.870 121.223 -0.082 0.000 2.083 470 L HA -0.128 4.218 4.340 0.011 0.000 0.209 470 L C 2.729 179.570 176.870 -0.050 0.000 1.083 470 L CA 1.564 56.365 54.840 -0.065 0.000 0.752 470 L CB -0.851 41.181 42.059 -0.045 0.000 0.899 470 L HN -0.088 nan 8.230 nan 0.000 0.433 471 R N 0.617 121.096 120.500 -0.035 0.000 2.119 471 R HA -0.023 4.323 4.340 0.011 0.000 0.222 471 R C 2.402 178.676 176.300 -0.044 0.000 1.088 471 R CA 1.082 57.178 56.100 -0.008 0.000 0.984 471 R CB -0.169 30.132 30.300 0.001 0.000 0.884 471 R HN 0.298 nan 8.270 nan 0.000 0.447 472 A N 0.980 123.745 122.820 -0.091 0.000 1.902 472 A HA -0.161 4.166 4.320 0.011 0.000 0.217 472 A C 2.008 179.478 177.584 -0.189 0.000 1.181 472 A CA 1.290 53.229 52.037 -0.162 0.000 0.623 472 A CB -0.647 18.309 19.000 -0.073 0.000 0.818 472 A HN 0.379 nan 8.150 nan 0.000 0.443 473 L N -1.536 119.602 121.223 -0.143 0.000 2.042 473 L HA -0.186 4.160 4.340 0.011 0.000 0.210 473 L C 2.382 179.196 176.870 -0.094 0.000 1.076 473 L CA 2.470 57.240 54.840 -0.116 0.000 0.749 473 L CB -0.741 41.258 42.059 -0.099 0.000 0.893 473 L HN 0.569 nan 8.230 nan 0.000 0.432 474 Y N -0.647 119.555 120.300 -0.163 0.000 2.181 474 Y HA -0.226 4.330 4.550 0.010 0.000 0.288 474 Y C 2.137 177.932 175.900 -0.176 0.000 1.146 474 Y CA 1.828 59.841 58.100 -0.145 0.000 1.164 474 Y CB -0.317 38.069 38.460 -0.124 0.000 0.982 474 Y HN 0.162 nan 8.280 nan 0.000 0.515 475 L N -0.305 120.682 121.223 -0.394 0.000 2.017 475 L HA -0.233 4.113 4.340 0.011 0.000 0.208 475 L C 2.485 179.095 176.870 -0.433 0.000 1.073 475 L CA 1.635 56.128 54.840 -0.578 0.000 0.745 475 L CB -0.628 40.901 42.059 -0.884 0.000 0.894 475 L HN 0.276 nan 8.230 nan 0.000 0.432 476 I N 0.094 120.486 120.570 -0.298 0.000 2.151 476 I HA -0.329 3.847 4.170 0.011 0.000 0.243 476 I C 2.717 178.752 176.117 -0.136 0.000 1.080 476 I CA 1.461 62.731 61.300 -0.050 0.000 1.339 476 I CB -0.461 37.534 38.000 -0.007 0.000 1.039 476 I HN 0.222 nan 8.210 nan 0.000 0.409 477 A N 0.115 122.801 122.820 -0.224 0.000 2.014 477 A HA -0.147 4.179 4.320 0.011 0.000 0.218 477 A C 2.274 179.714 177.584 -0.241 0.000 1.163 477 A CA 1.954 53.857 52.037 -0.223 0.000 0.652 477 A CB -0.769 18.115 19.000 -0.193 0.000 0.808 477 A HN 0.537 nan 8.150 nan 0.000 0.449 478 T N -4.822 109.515 114.554 -0.361 0.000 3.023 478 T HA 0.131 4.487 4.350 0.011 0.000 0.253 478 T C 1.091 175.667 174.700 -0.207 0.000 1.038 478 T CA 0.530 62.423 62.100 -0.345 0.000 0.962 478 T CB -0.063 68.424 68.868 -0.635 0.000 1.018 478 T HN 0.254 nan 8.240 nan 0.000 0.521 479 N N 0.788 119.403 118.700 -0.142 0.000 2.348 479 N HA 0.329 5.075 4.740 0.011 0.000 0.183 479 N C 1.377 176.911 175.510 0.040 0.000 1.094 479 N CA 0.957 53.993 53.050 -0.024 0.000 0.885 479 N CB 1.000 39.523 38.487 0.060 0.000 1.065 479 N HN 0.645 nan 8.380 nan 0.000 0.472 480 G N 0.755 109.584 108.800 0.049 0.000 2.528 480 G HA2 -0.329 3.638 3.960 0.011 0.000 0.262 480 G HA3 -0.329 3.638 3.960 0.011 0.000 0.262 480 G C -0.026 175.044 174.900 0.283 0.000 1.200 480 G CA 0.222 45.395 45.100 0.121 0.000 0.951 480 G HN 0.444 nan 8.290 nan 0.000 0.566 481 T N 1.473 116.178 114.554 0.252 0.000 2.871 481 T HA 0.475 4.832 4.350 0.011 0.000 0.296 481 T C -1.635 173.096 174.700 0.052 0.000 0.998 481 T CA 0.097 62.292 62.100 0.158 0.000 1.162 481 T CB 0.765 69.654 68.868 0.035 0.000 0.947 481 T HN 0.597 nan 8.240 nan 0.000 0.536 482 P HA 0.302 nan 4.420 nan 0.000 0.269 482 P C -0.466 176.755 177.300 -0.131 0.000 1.215 482 P CA -0.317 62.721 63.100 -0.103 0.000 0.780 482 P CB 0.415 31.984 31.700 -0.217 0.000 0.898 483 E N 1.629 121.752 120.200 -0.128 0.000 2.166 483 E HA 0.311 4.667 4.350 0.011 0.000 0.275 483 E C -0.833 175.678 176.600 -0.147 0.000 0.941 483 E CA -0.627 55.703 56.400 -0.116 0.000 0.784 483 E CB 0.356 30.012 29.700 -0.074 0.000 1.115 483 E HN 0.164 nan 8.360 nan 0.000 0.399 484 L N 4.277 125.409 121.223 -0.151 0.000 2.417 484 L HA 0.119 4.465 4.340 0.011 0.000 0.268 484 L C 1.424 178.221 176.870 -0.121 0.000 1.158 484 L CA 0.637 55.382 54.840 -0.158 0.000 0.819 484 L CB 0.764 42.716 42.059 -0.179 0.000 1.112 484 L HN 0.852 nan 8.230 nan 0.000 0.458 485 Q N 1.715 121.446 119.800 -0.114 0.000 2.049 485 Q HA -0.097 4.249 4.340 0.011 0.000 0.198 485 Q C -0.069 175.888 176.000 -0.072 0.000 0.971 485 Q CA 1.442 57.193 55.803 -0.085 0.000 0.833 485 Q CB 0.140 28.832 28.738 -0.078 0.000 0.896 485 Q HN 0.633 nan 8.270 nan 0.000 0.434 486 N N 0.791 119.445 118.700 -0.077 0.000 2.757 486 N HA 0.108 4.855 4.740 0.011 0.000 0.296 486 N C -2.224 173.240 175.510 -0.077 0.000 1.874 486 N CA -0.832 52.179 53.050 -0.064 0.000 0.885 486 N CB 1.256 39.715 38.487 -0.048 0.000 1.242 486 N HN 0.066 nan 8.380 nan 0.000 0.488 487 P HA -0.210 nan 4.420 nan 0.000 0.217 487 P C 0.400 177.653 177.300 -0.079 0.000 1.148 487 P CA 1.484 64.520 63.100 -0.108 0.000 0.828 487 P CB 0.393 32.031 31.700 -0.103 0.000 0.783 488 E N 0.430 120.599 120.200 -0.053 0.000 2.338 488 E HA -0.111 4.246 4.350 0.011 0.000 0.197 488 E C 1.828 178.415 176.600 -0.021 0.000 1.007 488 E CA 0.859 57.240 56.400 -0.032 0.000 0.849 488 E CB -0.761 28.925 29.700 -0.024 0.000 0.774 488 E HN 0.335 nan 8.360 nan 0.000 0.506 489 K N 0.285 120.669 120.400 -0.026 0.000 2.486 489 K HA 0.098 4.424 4.320 0.011 0.000 0.194 489 K C 0.295 176.903 176.600 0.012 0.000 1.033 489 K CA 0.282 56.565 56.287 -0.006 0.000 1.004 489 K CB 0.111 32.605 32.500 -0.008 0.000 0.798 489 K HN 0.223 nan 8.250 nan 0.000 0.495 490 L N 1.395 122.612 121.223 -0.010 0.000 2.360 490 L HA 0.159 4.506 4.340 0.011 0.000 0.271 490 L C 0.780 177.684 176.870 0.058 0.000 1.057 490 L CA -0.709 54.147 54.840 0.027 0.000 0.803 490 L CB 1.420 43.405 42.059 -0.123 0.000 1.207 490 L HN -0.011 nan 8.230 nan 0.000 0.445 491 S N 0.607 116.393 115.700 0.144 0.000 2.593 491 S HA 0.235 4.711 4.470 0.011 0.000 0.269 491 S C 1.046 175.712 174.600 0.109 0.000 1.334 491 S CA -0.111 58.167 58.200 0.131 0.000 1.015 491 S CB 1.479 64.787 63.200 0.181 0.000 0.912 491 S HN 0.717 nan 8.310 nan 0.000 0.541 492 A N 1.376 124.249 122.820 0.088 0.000 1.972 492 A HA -0.050 4.277 4.320 0.011 0.000 0.219 492 A C 1.945 179.601 177.584 0.120 0.000 1.169 492 A CA 1.391 53.472 52.037 0.074 0.000 0.635 492 A CB -0.860 18.177 19.000 0.061 0.000 0.810 492 A HN 0.879 nan 8.150 nan 0.000 0.446 493 I N -1.952 118.726 120.570 0.179 0.000 2.439 493 I HA -0.076 4.101 4.170 0.011 0.000 0.251 493 I C 1.939 178.240 176.117 0.308 0.000 1.139 493 I CA 0.800 62.266 61.300 0.276 0.000 1.438 493 I CB -0.332 37.846 38.000 0.296 0.000 1.085 493 I HN 0.374 nan 8.210 nan 0.000 0.427 494 F N 1.653 121.564 119.950 -0.066 0.000 2.163 494 F HA -0.052 4.481 4.527 0.011 0.000 0.297 494 F C 2.469 178.089 175.800 -0.300 0.000 1.094 494 F CA 1.440 59.104 58.000 -0.560 0.000 1.290 494 F CB -0.659 38.052 39.000 -0.483 0.000 1.017 494 F HN 0.029 nan 8.300 nan 0.000 0.483 495 R N -0.001 120.453 120.500 -0.077 0.000 2.096 495 R HA -0.185 4.162 4.340 0.011 0.000 0.235 495 R C 1.884 178.144 176.300 -0.068 0.000 1.127 495 R CA 1.704 57.706 56.100 -0.164 0.000 0.968 495 R CB -0.707 29.526 30.300 -0.112 0.000 0.861 495 R HN 0.293 nan 8.270 nan 0.000 0.440 496 D N 0.084 120.518 120.400 0.057 0.000 2.144 496 D HA -0.179 4.467 4.640 0.011 0.000 0.200 496 D C 1.610 177.962 176.300 0.087 0.000 0.978 496 D CA 0.798 54.871 54.000 0.121 0.000 0.833 496 D CB -0.034 40.915 40.800 0.249 0.000 0.961 496 D HN 0.111 nan 8.370 nan 0.000 0.470 497 F N 0.655 120.504 119.950 -0.169 0.000 2.102 497 F HA -0.076 4.457 4.527 0.010 0.000 0.298 497 F C 1.826 177.462 175.800 -0.273 0.000 1.105 497 F CA 1.250 58.951 58.000 -0.498 0.000 1.239 497 F CB -0.217 38.431 39.000 -0.587 0.000 0.991 497 F HN -0.013 nan 8.300 nan 0.000 0.474 498 L N 0.203 121.327 121.223 -0.164 0.000 2.046 498 L HA -0.266 4.081 4.340 0.011 0.000 0.208 498 L C 2.265 178.957 176.870 -0.297 0.000 1.077 498 L CA 1.307 55.983 54.840 -0.274 0.000 0.747 498 L CB -0.948 40.923 42.059 -0.313 0.000 0.896 498 L HN 0.157 nan 8.230 nan 0.000 0.432 499 N N -0.009 118.565 118.700 -0.210 0.000 2.149 499 N HA -0.159 4.587 4.740 0.011 0.000 0.188 499 N C 1.897 177.315 175.510 -0.152 0.000 1.019 499 N CA 1.065 54.022 53.050 -0.154 0.000 0.857 499 N CB -0.258 38.179 38.487 -0.082 0.000 0.997 499 N HN 0.254 nan 8.380 nan 0.000 0.426 500 R N 0.206 120.594 120.500 -0.187 0.000 2.115 500 R HA 0.084 4.431 4.340 0.011 0.000 0.226 500 R C 2.219 178.391 176.300 -0.214 0.000 1.100 500 R CA 0.434 56.435 56.100 -0.164 0.000 0.980 500 R CB -1.065 29.140 30.300 -0.157 0.000 0.875 500 R HN 0.314 nan 8.270 nan 0.000 0.445 501 C N 0.370 119.450 119.300 -0.365 0.000 2.475 501 C HA 0.105 4.571 4.460 0.011 0.000 0.279 501 C C 2.106 176.950 174.990 -0.243 0.000 1.322 501 C CA 0.207 59.030 59.018 -0.324 0.000 1.734 501 C CB -0.572 26.897 27.740 -0.452 0.000 2.005 501 C HN 0.294 nan 8.230 nan 0.000 0.495 502 L N 0.342 121.373 121.223 -0.320 0.000 2.848 502 L HA 0.213 4.559 4.340 0.011 0.000 0.240 502 L C 0.306 177.152 176.870 -0.040 0.000 1.232 502 L CA 0.059 54.638 54.840 -0.434 0.000 1.031 502 L CB -0.518 41.132 42.059 -0.681 0.000 1.338 502 L HN 0.339 nan 8.230 nan 0.000 0.509 503 D N 0.442 120.878 120.400 0.060 0.000 2.382 503 D HA 0.056 4.703 4.640 0.011 0.000 0.245 503 D C 1.033 177.474 176.300 0.235 0.000 1.120 503 D CA -0.174 53.895 54.000 0.114 0.000 0.890 503 D CB 1.290 42.123 40.800 0.056 0.000 1.201 503 D HN 0.019 nan 8.370 nan 0.000 0.433 504 M N 1.028 120.737 119.600 0.181 0.000 2.156 504 M HA -0.094 4.392 4.480 0.011 0.000 0.264 504 M C 0.823 177.159 176.300 0.060 0.000 1.067 504 M CA 0.936 56.312 55.300 0.126 0.000 1.131 504 M CB -0.599 32.045 32.600 0.074 0.000 1.368 504 M HN 0.381 nan 8.290 nan 0.000 0.416 505 D N 1.852 122.284 120.400 0.054 0.000 2.342 505 D HA 0.069 4.715 4.640 0.011 0.000 0.260 505 D C 1.096 177.422 176.300 0.044 0.000 1.278 505 D CA -0.056 53.965 54.000 0.034 0.000 0.910 505 D CB 1.546 42.363 40.800 0.028 0.000 1.079 505 D HN -0.105 nan 8.370 nan 0.000 0.496 506 V N 4.261 124.195 119.914 0.034 0.000 2.380 506 V HA -0.279 3.847 4.120 0.011 0.000 0.251 506 V C 2.372 178.491 176.094 0.041 0.000 1.063 506 V CA 2.011 64.337 62.300 0.042 0.000 1.055 506 V CB -0.514 31.327 31.823 0.029 0.000 0.657 506 V HN 0.575 nan 8.190 nan 0.000 0.455 507 E N 0.429 120.647 120.200 0.030 0.000 2.110 507 E HA -0.212 4.144 4.350 0.011 0.000 0.193 507 E C 2.210 178.830 176.600 0.033 0.000 0.988 507 E CA 1.309 57.726 56.400 0.028 0.000 0.804 507 E CB -0.218 29.494 29.700 0.021 0.000 0.745 507 E HN 0.301 nan 8.360 nan 0.000 0.458 508 K N 0.620 121.040 120.400 0.035 0.000 2.296 508 K HA 0.004 4.331 4.320 0.011 0.000 0.200 508 K C 0.569 177.192 176.600 0.039 0.000 1.048 508 K CA 0.053 56.361 56.287 0.035 0.000 0.966 508 K CB -0.089 32.430 32.500 0.032 0.000 0.754 508 K HN 0.055 nan 8.250 nan 0.000 0.466 509 R N 0.401 120.931 120.500 0.049 0.000 2.590 509 R HA 0.068 4.414 4.340 0.011 0.000 0.274 509 R C 0.056 176.381 176.300 0.042 0.000 1.061 509 R CA 0.168 56.298 56.100 0.051 0.000 1.081 509 R CB 0.447 30.801 30.300 0.090 0.000 0.984 509 R HN 0.059 nan 8.270 nan 0.000 0.448 510 G N 1.692 110.503 108.800 0.018 0.000 2.491 510 G HA2 0.112 4.078 3.960 0.011 0.000 0.242 510 G HA3 0.112 4.078 3.960 0.011 0.000 0.242 510 G C -0.304 174.633 174.900 0.061 0.000 1.266 510 G CA -0.380 44.739 45.100 0.032 0.000 0.844 510 G HN 0.716 nan 8.290 nan 0.000 0.571 511 S N 0.600 116.350 115.700 0.083 0.000 2.693 511 S HA 0.575 5.051 4.470 0.011 0.000 0.276 511 S C 1.607 176.289 174.600 0.136 0.000 1.192 511 S CA 0.076 58.346 58.200 0.118 0.000 0.994 511 S CB 1.671 64.937 63.200 0.109 0.000 1.012 511 S HN 1.195 nan 8.310 nan 0.000 0.550 512 A N 1.232 124.163 122.820 0.185 0.000 1.902 512 A HA -0.098 4.228 4.320 0.011 0.000 0.217 512 A C 2.141 179.804 177.584 0.131 0.000 1.181 512 A CA 1.842 53.968 52.037 0.149 0.000 0.623 512 A CB -1.013 18.055 19.000 0.113 0.000 0.818 512 A HN 0.954 nan 8.150 nan 0.000 0.443 513 K N -0.184 120.293 120.400 0.129 0.000 2.063 513 K HA -0.208 4.118 4.320 0.011 0.000 0.208 513 K C 1.895 178.561 176.600 0.110 0.000 1.048 513 K CA 1.811 58.164 56.287 0.110 0.000 0.928 513 K CB -0.178 32.382 32.500 0.099 0.000 0.713 513 K HN 0.651 nan 8.250 nan 0.000 0.442 514 E N 0.403 120.671 120.200 0.112 0.000 2.072 514 E HA -0.146 4.210 4.350 0.011 0.000 0.191 514 E C 2.048 178.743 176.600 0.159 0.000 0.985 514 E CA 1.102 57.571 56.400 0.116 0.000 0.801 514 E CB -0.020 29.741 29.700 0.102 0.000 0.750 514 E HN 0.286 nan 8.360 nan 0.000 0.452 515 L N 0.731 122.055 121.223 0.170 0.000 2.275 515 L HA -0.125 4.221 4.340 0.011 0.000 0.215 515 L C 2.265 179.315 176.870 0.300 0.000 1.119 515 L CA 0.445 55.435 54.840 0.250 0.000 0.790 515 L CB -0.177 41.983 42.059 0.168 0.000 0.919 515 L HN 0.154 nan 8.230 nan 0.000 0.443 516 L N -0.544 120.801 121.223 0.203 0.000 2.265 516 L HA -0.178 4.168 4.340 0.011 0.000 0.215 516 L C 2.272 179.230 176.870 0.148 0.000 1.117 516 L CA 0.764 55.701 54.840 0.161 0.000 0.782 516 L CB -0.226 41.901 42.059 0.114 0.000 0.914 516 L HN 0.364 nan 8.230 nan 0.000 0.441 517 Q N -1.602 118.294 119.800 0.160 0.000 2.360 517 Q HA 0.035 4.381 4.340 0.011 0.000 0.202 517 Q C 0.473 176.565 176.000 0.152 0.000 0.915 517 Q CA 0.143 56.020 55.803 0.123 0.000 0.943 517 Q CB -0.050 28.744 28.738 0.093 0.000 1.064 517 Q HN 0.437 nan 8.270 nan 0.000 0.511 518 H N 1.539 120.705 119.070 0.159 0.000 2.897 518 H HA 0.012 4.574 4.556 0.011 0.000 0.347 518 H C 0.782 176.198 175.328 0.146 0.000 1.068 518 H CA 0.873 57.046 56.048 0.207 0.000 1.426 518 H CB 0.856 30.862 29.762 0.407 0.000 1.410 518 H HN 0.189 nan 8.280 nan 0.000 0.597 519 Q N 3.530 123.292 119.800 -0.064 0.000 2.291 519 Q HA -0.142 4.204 4.340 0.011 0.000 0.205 519 Q C 1.680 177.792 176.000 0.187 0.000 0.970 519 Q CA 0.807 56.633 55.803 0.037 0.000 0.876 519 Q CB 0.008 28.720 28.738 -0.044 0.000 0.935 519 Q HN 0.625 nan 8.270 nan 0.000 0.455 520 F N 1.313 121.467 119.950 0.340 0.000 2.171 520 F HA -0.178 4.355 4.527 0.010 0.000 0.300 520 F C 1.564 177.278 175.800 -0.143 0.000 1.090 520 F CA 1.220 59.260 58.000 0.065 0.000 1.293 520 F CB -0.162 38.785 39.000 -0.089 0.000 1.013 520 F HN -0.028 nan 8.300 nan 0.000 0.486 521 L N 0.108 121.190 121.223 -0.235 0.000 2.265 521 L HA -0.189 4.157 4.340 0.011 0.000 0.215 521 L C 2.102 178.796 176.870 -0.293 0.000 1.117 521 L CA 1.199 55.807 54.840 -0.387 0.000 0.782 521 L CB -0.765 41.205 42.059 -0.149 0.000 0.914 521 L HN 0.113 nan 8.230 nan 0.000 0.441 522 K N 0.753 121.049 120.400 -0.173 0.000 2.439 522 K HA -0.045 4.282 4.320 0.011 0.000 0.197 522 K C 1.727 178.229 176.600 -0.164 0.000 1.041 522 K CA 0.837 57.046 56.287 -0.130 0.000 0.970 522 K CB -0.030 32.432 32.500 -0.063 0.000 0.773 522 K HN 0.496 nan 8.250 nan 0.000 0.479 523 I N -2.419 118.001 120.570 -0.251 0.000 3.812 523 I HA 0.205 4.381 4.170 0.011 0.000 0.320 523 I C 0.488 176.435 176.117 -0.283 0.000 1.276 523 I CA -0.589 60.574 61.300 -0.229 0.000 1.164 523 I CB -0.011 37.867 38.000 -0.203 0.000 1.009 523 I HN -0.217 nan 8.210 nan 0.000 0.431 524 A N 2.055 124.676 122.820 -0.332 0.000 2.540 524 A HA 0.192 4.518 4.320 0.011 0.000 0.239 524 A C 0.312 177.781 177.584 -0.192 0.000 1.061 524 A CA 0.202 52.059 52.037 -0.300 0.000 0.758 524 A CB 0.119 18.952 19.000 -0.278 0.000 0.991 524 A HN 0.510 nan 8.150 nan 0.000 0.502 525 K N 2.361 122.660 120.400 -0.167 0.000 2.098 525 K HA 0.415 4.741 4.320 0.011 0.000 0.244 525 K C -2.322 174.217 176.600 -0.101 0.000 1.014 525 K CA -1.647 54.571 56.287 -0.116 0.000 0.917 525 K CB 0.240 32.681 32.500 -0.098 0.000 1.072 525 K HN 0.535 nan 8.250 nan 0.000 0.477 526 P HA -0.046 nan 4.420 nan 0.000 0.267 526 P C 0.490 177.751 177.300 -0.066 0.000 1.200 526 P CA 0.277 63.337 63.100 -0.066 0.000 0.772 526 P CB 0.500 32.168 31.700 -0.052 0.000 0.855 527 L N 1.569 122.755 121.223 -0.061 0.000 2.187 527 L HA -0.199 4.148 4.340 0.011 0.000 0.213 527 L C 2.424 179.265 176.870 -0.049 0.000 1.100 527 L CA 1.982 56.787 54.840 -0.058 0.000 0.765 527 L CB -0.868 41.159 42.059 -0.053 0.000 0.904 527 L HN 0.458 nan 8.230 nan 0.000 0.437 528 S N -1.109 114.565 115.700 -0.044 0.000 2.507 528 S HA -0.135 4.341 4.470 0.011 0.000 0.235 528 S C 2.027 176.605 174.600 -0.037 0.000 0.988 528 S CA 0.849 59.027 58.200 -0.037 0.000 0.944 528 S CB -0.512 62.668 63.200 -0.033 0.000 0.762 528 S HN 0.562 nan 8.310 nan 0.000 0.526 529 S N 1.862 117.536 115.700 -0.043 0.000 2.474 529 S HA 0.094 4.571 4.470 0.011 0.000 0.235 529 S C 1.585 176.162 174.600 -0.039 0.000 0.997 529 S CA 0.570 58.745 58.200 -0.042 0.000 0.949 529 S CB -0.775 62.394 63.200 -0.052 0.000 0.766 529 S HN 0.589 nan 8.310 nan 0.000 0.517 530 L N 0.797 121.996 121.223 -0.040 0.000 2.341 530 L HA 0.036 4.382 4.340 0.011 0.000 0.214 530 L C 2.704 179.557 176.870 -0.029 0.000 1.115 530 L CA 0.834 55.653 54.840 -0.036 0.000 0.820 530 L CB -1.123 40.912 42.059 -0.040 0.000 0.944 530 L HN 0.287 nan 8.230 nan 0.000 0.452 531 T N 0.773 115.309 114.554 -0.029 0.000 2.653 531 T HA -0.146 4.210 4.350 0.011 0.000 0.268 531 T C -0.423 174.265 174.700 -0.020 0.000 1.035 531 T CA 1.761 63.845 62.100 -0.026 0.000 1.154 531 T CB -1.030 67.823 68.868 -0.025 0.000 0.862 531 T HN 0.241 nan 8.240 nan 0.000 0.441 532 P HA 0.022 nan 4.420 nan 0.000 0.216 532 P C 1.514 178.807 177.300 -0.012 0.000 1.153 532 P CA 0.860 63.951 63.100 -0.014 0.000 0.848 532 P CB -0.204 31.488 31.700 -0.014 0.000 0.787 533 L N -1.545 119.670 121.223 -0.014 0.000 2.056 533 L HA -0.127 4.219 4.340 0.011 0.000 0.207 533 L C 2.397 179.261 176.870 -0.011 0.000 1.078 533 L CA 1.285 56.118 54.840 -0.010 0.000 0.749 533 L CB -0.850 41.203 42.059 -0.011 0.000 0.901 533 L HN -0.078 nan 8.230 nan 0.000 0.433 534 I N 0.135 120.696 120.570 -0.016 0.000 2.226 534 I HA -0.259 3.917 4.170 0.011 0.000 0.245 534 I C 2.820 178.929 176.117 -0.014 0.000 1.100 534 I CA 1.147 62.436 61.300 -0.018 0.000 1.374 534 I CB -0.451 37.532 38.000 -0.028 0.000 1.057 534 I HN 0.186 nan 8.210 nan 0.000 0.413 535 A N 0.742 123.554 122.820 -0.013 0.000 1.873 535 A HA -0.125 4.201 4.320 0.011 0.000 0.215 535 A C 2.558 180.140 177.584 -0.004 0.000 1.186 535 A CA 1.759 53.792 52.037 -0.008 0.000 0.616 535 A CB -0.865 18.130 19.000 -0.008 0.000 0.823 535 A HN 0.408 nan 8.150 nan 0.000 0.442 536 A N -0.141 122.677 122.820 -0.004 0.000 1.902 536 A HA 0.151 4.477 4.320 0.011 0.000 0.217 536 A C 2.474 180.058 177.584 0.000 0.000 1.181 536 A CA 2.128 54.164 52.037 -0.002 0.000 0.623 536 A CB -0.965 18.034 19.000 -0.002 0.000 0.818 536 A HN 1.071 nan 8.150 nan 0.000 0.443 537 A N -0.646 122.173 122.820 -0.001 0.000 2.014 537 A HA -0.083 4.243 4.320 0.011 0.000 0.218 537 A C 2.097 179.683 177.584 0.003 0.000 1.163 537 A CA 1.781 53.819 52.037 0.001 0.000 0.652 537 A CB -0.355 18.646 19.000 0.001 0.000 0.808 537 A HN 0.552 nan 8.150 nan 0.000 0.449 538 K N -0.101 120.299 120.400 0.001 0.000 2.031 538 K HA -0.135 4.191 4.320 0.011 0.000 0.205 538 K C 1.857 178.462 176.600 0.008 0.000 1.049 538 K CA 1.514 57.803 56.287 0.005 0.000 0.939 538 K CB -0.142 32.359 32.500 0.003 0.000 0.717 538 K HN 0.602 nan 8.250 nan 0.000 0.438 539 E N -0.086 120.118 120.200 0.006 0.000 2.106 539 E HA -0.142 4.214 4.350 0.011 0.000 0.192 539 E C 1.859 178.463 176.600 0.007 0.000 0.984 539 E CA 0.917 57.321 56.400 0.007 0.000 0.806 539 E CB -0.047 29.656 29.700 0.005 0.000 0.750 539 E HN 0.383 nan 8.360 nan 0.000 0.458 540 A N 0.705 123.529 122.820 0.006 0.000 2.067 540 A HA -0.043 4.283 4.320 0.011 0.000 0.219 540 A C 0.753 178.342 177.584 0.007 0.000 1.158 540 A CA 1.181 53.222 52.037 0.006 0.000 0.661 540 A CB -0.136 18.867 19.000 0.005 0.000 0.801 540 A HN 0.205 nan 8.150 nan 0.000 0.452 541 T N 0.000 114.559 114.554 0.008 0.000 3.816 541 T HA 0.000 4.356 4.350 0.011 0.000 0.228 541 T CA 0.000 62.106 62.100 0.010 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