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 1lbv_1_B DATA FIRST_RESID 301 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.283 176.300 -0.028 0.000 1.140 301 M CA 0.000 55.309 55.300 0.015 0.000 0.988 301 M CB 0.000 32.659 32.600 0.098 0.000 1.302 302 D N 1.679 122.069 120.400 -0.017 0.000 2.497 302 D HA 0.358 5.080 4.640 0.136 0.000 0.243 302 D C 0.586 176.900 176.300 0.022 0.000 1.039 302 D CA -0.219 53.790 54.000 0.015 0.000 1.052 302 D CB 0.578 41.382 40.800 0.007 0.000 1.344 302 D HN 0.739 nan 8.370 nan 0.000 0.553 303 E N 0.757 121.018 120.200 0.101 0.000 2.065 303 E HA -0.328 4.104 4.350 0.136 0.000 0.201 303 E C 1.598 178.001 176.600 -0.328 0.000 1.016 303 E CA 0.992 57.363 56.400 -0.048 0.000 0.818 303 E CB -0.486 29.352 29.700 0.229 0.000 0.749 303 E HN 0.439 nan 8.360 nan 0.000 0.453 304 R N 1.091 121.505 120.500 -0.144 0.000 2.159 304 R HA -0.220 4.201 4.340 0.136 0.000 0.252 304 R C 2.023 178.173 176.300 -0.251 0.000 1.144 304 R CA 2.063 58.068 56.100 -0.158 0.000 0.961 304 R CB -0.631 29.626 30.300 -0.072 0.000 0.877 304 R HN 0.326 nan 8.270 nan 0.000 0.444 305 D N 0.267 120.519 120.400 -0.246 0.000 2.123 305 D HA -0.048 4.674 4.640 0.136 0.000 0.200 305 D C 1.922 177.946 176.300 -0.460 0.000 0.976 305 D CA 1.464 55.308 54.000 -0.261 0.000 0.831 305 D CB -0.211 40.496 40.800 -0.155 0.000 0.974 305 D HN 0.328 nan 8.370 nan 0.000 0.469 306 A N 0.859 123.205 122.820 -0.790 0.000 1.929 306 A HA -0.094 4.308 4.320 0.136 0.000 0.216 306 A C 2.150 178.945 177.584 -1.316 0.000 1.176 306 A CA 0.718 51.913 52.037 -1.403 0.000 0.628 306 A CB -0.599 17.021 19.000 -2.300 0.000 0.816 306 A HN 0.224 nan 8.150 nan 0.000 0.444 307 L N 0.117 120.533 121.223 -1.346 0.000 2.083 307 L HA -0.122 4.299 4.340 0.136 0.000 0.209 307 L C 2.409 179.002 176.870 -0.462 0.000 1.083 307 L CA 2.420 56.818 54.840 -0.736 0.000 0.752 307 L CB -0.530 41.222 42.059 -0.512 0.000 0.899 307 L HN 0.495 nan 8.230 nan 0.000 0.433 308 R N -0.164 120.106 120.500 -0.384 0.000 2.062 308 R HA -0.125 4.296 4.340 0.136 0.000 0.231 308 R C 2.297 178.458 176.300 -0.231 0.000 1.136 308 R CA 2.038 57.988 56.100 -0.250 0.000 0.948 308 R CB -0.429 29.757 30.300 -0.190 0.000 0.845 308 R HN 0.466 nan 8.270 nan 0.000 0.430 309 I N 0.867 121.295 120.570 -0.236 0.000 2.163 309 I HA -0.269 3.982 4.170 0.136 0.000 0.243 309 I C 2.232 178.251 176.117 -0.163 0.000 1.085 309 I CA 1.512 62.726 61.300 -0.143 0.000 1.347 309 I CB -0.391 37.575 38.000 -0.057 0.000 1.044 309 I HN 0.234 nan 8.210 nan 0.000 0.408 310 S N 0.467 115.992 115.700 -0.292 0.000 2.383 310 S HA -0.095 4.457 4.470 0.136 0.000 0.227 310 S C 1.995 176.262 174.600 -0.554 0.000 1.026 310 S CA 1.000 58.908 58.200 -0.485 0.000 0.981 310 S CB -0.225 62.434 63.200 -0.902 0.000 0.818 310 S HN 0.405 nan 8.310 nan 0.000 0.472 311 R N 1.068 121.306 120.500 -0.437 0.000 2.148 311 R HA -0.022 4.399 4.340 0.136 0.000 0.227 311 R C 2.302 178.504 176.300 -0.164 0.000 1.103 311 R CA 1.088 57.062 56.100 -0.210 0.000 0.983 311 R CB -0.163 30.064 30.300 -0.123 0.000 0.874 311 R HN 0.518 nan 8.270 nan 0.000 0.451 312 E N 0.957 121.067 120.200 -0.150 0.000 2.216 312 E HA -0.110 4.322 4.350 0.136 0.000 0.192 312 E C 1.747 178.295 176.600 -0.087 0.000 0.988 312 E CA 0.569 56.908 56.400 -0.102 0.000 0.834 312 E CB 0.135 29.784 29.700 -0.085 0.000 0.772 312 E HN 0.235 nan 8.360 nan 0.000 0.479 313 I N 0.947 121.462 120.570 -0.091 0.000 2.233 313 I HA -0.189 4.062 4.170 0.136 0.000 0.243 313 I C 2.491 178.575 176.117 -0.055 0.000 1.093 313 I CA 1.044 62.313 61.300 -0.051 0.000 1.380 313 I CB -0.253 37.733 38.000 -0.024 0.000 1.067 313 I HN 0.137 nan 8.210 nan 0.000 0.413 314 A N 0.802 123.563 122.820 -0.099 0.000 1.873 314 A HA -0.221 4.180 4.320 0.136 0.000 0.218 314 A C 2.465 179.907 177.584 -0.236 0.000 1.193 314 A CA 2.222 54.117 52.037 -0.236 0.000 0.629 314 A CB -1.706 16.935 19.000 -0.597 0.000 0.826 314 A HN 0.466 nan 8.150 nan 0.000 0.447 315 G N -0.848 107.831 108.800 -0.202 0.000 2.469 315 G HA2 -0.289 3.752 3.960 0.136 0.000 0.219 315 G HA3 -0.289 3.752 3.960 0.136 0.000 0.219 315 G C 1.516 176.389 174.900 -0.046 0.000 1.150 315 G CA 1.549 46.584 45.100 -0.110 0.000 0.763 315 G HN 0.565 nan 8.290 nan 0.000 0.561 316 E N -0.174 120.003 120.200 -0.039 0.000 2.076 316 E HA -0.001 4.431 4.350 0.136 0.000 0.190 316 E C 2.714 179.319 176.600 0.008 0.000 0.979 316 E CA 0.491 56.884 56.400 -0.012 0.000 0.807 316 E CB -0.283 29.408 29.700 -0.015 0.000 0.761 316 E HN 0.182 nan 8.360 nan 0.000 0.454 317 V N 0.678 120.600 119.914 0.014 0.000 2.343 317 V HA -0.237 3.964 4.120 0.136 0.000 0.247 317 V C 2.483 178.623 176.094 0.077 0.000 1.051 317 V CA 2.043 64.371 62.300 0.046 0.000 1.036 317 V CB -0.454 31.407 31.823 0.063 0.000 0.654 317 V HN 0.229 nan 8.190 nan 0.000 0.451 318 R N -0.182 120.372 120.500 0.089 0.000 2.083 318 R HA -0.203 4.218 4.340 0.136 0.000 0.237 318 R C 2.512 178.867 176.300 0.092 0.000 1.137 318 R CA 1.882 58.060 56.100 0.129 0.000 0.951 318 R CB -0.274 30.116 30.300 0.149 0.000 0.851 318 R HN 0.453 nan 8.270 nan 0.000 0.434 319 K N -0.386 120.049 120.400 0.058 0.000 2.020 319 K HA -0.192 4.209 4.320 0.136 0.000 0.212 319 K C 2.065 178.688 176.600 0.039 0.000 1.050 319 K CA 1.705 58.017 56.287 0.042 0.000 0.929 319 K CB -0.199 32.316 32.500 0.024 0.000 0.714 319 K HN 0.193 nan 8.250 nan 0.000 0.443 320 A N 1.402 124.243 122.820 0.035 0.000 1.858 320 A HA -0.161 4.240 4.320 0.136 0.000 0.216 320 A C 2.076 179.679 177.584 0.032 0.000 1.190 320 A CA 1.267 53.320 52.037 0.027 0.000 0.617 320 A CB -0.469 18.543 19.000 0.020 0.000 0.827 320 A HN 0.153 nan 8.150 nan 0.000 0.443 321 I N -0.058 120.541 120.570 0.048 0.000 2.202 321 I HA -0.220 4.031 4.170 0.136 0.000 0.242 321 I C 3.007 179.154 176.117 0.051 0.000 1.091 321 I CA 1.396 62.723 61.300 0.044 0.000 1.368 321 I CB -1.553 36.490 38.000 0.071 0.000 1.058 321 I HN 0.380 nan 8.210 nan 0.000 0.410 322 A N 0.512 123.379 122.820 0.079 0.000 1.873 322 A HA -0.263 4.138 4.320 0.136 0.000 0.218 322 A C 2.560 180.173 177.584 0.049 0.000 1.193 322 A CA 2.585 54.670 52.037 0.080 0.000 0.629 322 A CB -1.074 17.978 19.000 0.086 0.000 0.826 322 A HN 0.438 nan 8.150 nan 0.000 0.447 323 S N -0.535 115.187 115.700 0.038 0.000 2.392 323 S HA -0.134 4.417 4.470 0.136 0.000 0.232 323 S C 1.032 175.642 174.600 0.016 0.000 1.041 323 S CA 1.031 59.246 58.200 0.025 0.000 1.026 323 S CB -0.511 62.701 63.200 0.020 0.000 0.845 323 S HN 0.560 nan 8.310 nan 0.000 0.465 324 M N 2.728 122.336 119.600 0.012 0.000 2.612 324 M HA 0.084 4.646 4.480 0.136 0.000 0.336 324 M C -2.434 173.863 176.300 -0.004 0.000 1.699 324 M CA -1.317 53.983 55.300 -0.000 0.000 1.284 324 M CB 0.076 32.670 32.600 -0.009 0.000 1.957 324 M HN -0.037 nan 8.290 nan 0.000 0.456 325 P HA -0.014 nan 4.420 nan 0.000 0.270 325 P C 0.938 178.224 177.300 -0.022 0.000 1.227 325 P CA -0.238 62.857 63.100 -0.008 0.000 0.788 325 P CB 0.652 32.349 31.700 -0.006 0.000 0.926 326 L N 0.799 122.006 121.223 -0.026 0.000 2.013 326 L HA -0.235 4.186 4.340 0.136 0.000 0.212 326 L C 2.301 179.142 176.870 -0.048 0.000 1.073 326 L CA 1.991 56.805 54.840 -0.044 0.000 0.753 326 L CB -0.495 41.541 42.059 -0.039 0.000 0.890 326 L HN 0.424 nan 8.230 nan 0.000 0.432 327 R N -0.588 119.892 120.500 -0.034 0.000 2.189 327 R HA -0.154 4.267 4.340 0.136 0.000 0.218 327 R C 1.932 178.215 176.300 -0.028 0.000 1.074 327 R CA 0.755 56.837 56.100 -0.030 0.000 0.991 327 R CB -0.139 30.149 30.300 -0.020 0.000 0.883 327 R HN 0.365 nan 8.270 nan 0.000 0.457 328 E N 1.300 121.484 120.200 -0.027 0.000 2.015 328 E HA -0.125 4.306 4.350 0.136 0.000 0.191 328 E C 1.960 178.540 176.600 -0.034 0.000 0.991 328 E CA 1.223 57.608 56.400 -0.025 0.000 0.802 328 E CB 0.118 29.806 29.700 -0.020 0.000 0.759 328 E HN 0.133 nan 8.360 nan 0.000 0.447 329 R N -0.435 120.037 120.500 -0.047 0.000 2.113 329 R HA -0.160 4.262 4.340 0.136 0.000 0.244 329 R C 2.284 178.547 176.300 -0.062 0.000 1.142 329 R CA 1.534 57.595 56.100 -0.065 0.000 0.953 329 R CB -0.647 29.594 30.300 -0.098 0.000 0.860 329 R HN 0.144 nan 8.270 nan 0.000 0.438 330 V N 1.218 121.096 119.914 -0.061 0.000 3.573 330 V HA -0.023 4.179 4.120 0.136 0.000 0.270 330 V C 0.233 176.309 176.094 -0.030 0.000 1.221 330 V CA 0.694 62.961 62.300 -0.055 0.000 1.163 330 V CB -0.337 31.447 31.823 -0.064 0.000 0.847 330 V HN 0.182 nan 8.190 nan 0.000 0.468 331 K N 1.731 122.115 120.400 -0.026 0.000 2.154 331 K HA 0.267 4.668 4.320 0.136 0.000 0.264 331 K C -0.446 176.146 176.600 -0.013 0.000 1.008 331 K CA -0.329 55.949 56.287 -0.016 0.000 0.937 331 K CB 0.597 33.088 32.500 -0.015 0.000 1.002 331 K HN 0.401 nan 8.250 nan 0.000 0.469 332 D N 0.335 120.731 120.400 -0.007 0.000 2.198 332 D HA 0.402 5.123 4.640 0.136 0.000 0.247 332 D C -0.582 175.714 176.300 -0.006 0.000 1.010 332 D CA -0.781 53.216 54.000 -0.005 0.000 0.880 332 D CB 1.881 42.681 40.800 0.001 0.000 1.209 332 D HN 0.240 nan 8.370 nan 0.000 0.451 333 V N -2.379 117.531 119.914 -0.008 0.000 3.055 333 V HA 0.659 4.861 4.120 0.136 0.000 0.249 333 V C -0.016 176.072 176.094 -0.010 0.000 1.006 333 V CA -0.095 62.200 62.300 -0.008 0.000 0.960 333 V CB 0.466 32.284 31.823 -0.009 0.000 1.030 333 V HN 1.143 nan 8.190 nan 0.000 0.508 334 G N 2.931 111.725 108.800 -0.009 0.000 2.591 334 G HA2 0.611 4.652 3.960 0.136 0.000 0.104 334 G HA3 0.611 4.652 3.960 0.136 0.000 0.104 334 G C -1.257 173.637 174.900 -0.009 0.000 1.097 334 G CA 0.087 45.181 45.100 -0.011 0.000 1.076 334 G HN 1.282 nan 8.290 nan 0.000 0.485 335 M N 1.269 120.862 119.600 -0.012 0.000 2.786 335 M HA 0.420 4.981 4.480 0.136 0.000 0.126 335 M C -0.032 176.260 176.300 -0.013 0.000 0.924 335 M CA -0.746 54.548 55.300 -0.009 0.000 0.660 335 M CB 0.373 32.969 32.600 -0.007 0.000 3.163 335 M HN 1.454 nan 8.290 nan 0.000 0.302 336 G N 2.026 110.817 108.800 -0.014 0.000 2.380 336 G HA2 0.211 4.252 3.960 0.136 0.000 0.242 336 G HA3 0.211 4.252 3.960 0.136 0.000 0.242 336 G C 0.826 175.720 174.900 -0.010 0.000 1.298 336 G CA -0.210 44.879 45.100 -0.019 0.000 0.878 336 G HN 0.747 nan 8.290 nan 0.000 0.542 337 K N 0.740 121.134 120.400 -0.011 0.000 1.969 337 K HA -0.143 4.259 4.320 0.136 0.000 0.216 337 K C 1.783 178.385 176.600 0.004 0.000 1.048 337 K CA 1.620 57.907 56.287 -0.001 0.000 0.948 337 K CB -0.185 32.318 32.500 0.005 0.000 0.726 337 K HN 0.619 nan 8.250 nan 0.000 0.442 338 D N -0.264 120.140 120.400 0.006 0.000 2.354 338 D HA -0.092 4.630 4.640 0.136 0.000 0.216 338 D C -0.048 176.257 176.300 0.008 0.000 0.970 338 D CA 1.235 55.241 54.000 0.009 0.000 0.905 338 D CB 0.059 40.867 40.800 0.012 0.000 0.903 338 D HN 0.541 nan 8.370 nan 0.000 0.508 339 G N 0.181 108.984 108.800 0.005 0.000 2.314 339 G HA2 0.079 4.120 3.960 0.136 0.000 0.286 339 G HA3 0.079 4.120 3.960 0.136 0.000 0.286 339 G C -0.550 174.354 174.900 0.007 0.000 1.270 339 G CA -0.226 44.877 45.100 0.006 0.000 1.277 339 G HN 0.316 nan 8.290 nan 0.000 0.635 340 T N -0.521 114.036 114.554 0.005 0.000 3.033 340 T HA 0.652 5.084 4.350 0.136 0.000 0.362 340 T C -3.588 171.113 174.700 0.003 0.000 1.723 340 T CA -1.011 61.093 62.100 0.007 0.000 1.110 340 T CB 2.782 71.654 68.868 0.006 0.000 1.515 340 T HN 0.422 nan 8.240 nan 0.000 0.484 341 P HA 0.365 nan 4.420 nan 0.000 0.300 341 P C -0.180 177.119 177.300 -0.002 0.000 1.356 341 P CA -0.270 62.832 63.100 0.002 0.000 0.823 341 P CB 0.529 32.232 31.700 0.006 0.000 0.934 342 T N 5.177 119.726 114.554 -0.009 0.000 2.640 342 T HA -0.016 4.415 4.350 0.136 0.000 0.252 342 T C 0.902 175.594 174.700 -0.013 0.000 1.038 342 T CA 0.277 62.368 62.100 -0.015 0.000 1.307 342 T CB -0.502 68.354 68.868 -0.020 0.000 1.014 342 T HN 0.222 nan 8.240 nan 0.000 0.523 343 K N 1.995 122.388 120.400 -0.012 0.000 2.229 343 K HA 0.136 4.538 4.320 0.136 0.000 0.250 343 K C 1.691 178.279 176.600 -0.021 0.000 1.016 343 K CA 0.031 56.309 56.287 -0.015 0.000 0.866 343 K CB 0.106 32.595 32.500 -0.017 0.000 1.028 343 K HN 0.495 nan 8.250 nan 0.000 0.514 344 A N 0.778 123.583 122.820 -0.024 0.000 1.930 344 A HA -0.112 4.289 4.320 0.136 0.000 0.217 344 A C 2.270 179.837 177.584 -0.028 0.000 1.175 344 A CA 2.052 54.075 52.037 -0.023 0.000 0.627 344 A CB -0.675 18.311 19.000 -0.023 0.000 0.815 344 A HN 0.755 nan 8.150 nan 0.000 0.443 345 A N 0.685 123.481 122.820 -0.039 0.000 1.865 345 A HA -0.243 4.158 4.320 0.136 0.000 0.217 345 A C 1.781 179.345 177.584 -0.034 0.000 1.191 345 A CA 1.851 53.860 52.037 -0.047 0.000 0.623 345 A CB -0.745 18.206 19.000 -0.082 0.000 0.826 345 A HN 0.563 nan 8.150 nan 0.000 0.444 346 D N -0.968 119.412 120.400 -0.033 0.000 2.117 346 D HA -0.170 4.552 4.640 0.136 0.000 0.197 346 D C 2.114 178.398 176.300 -0.026 0.000 0.987 346 D CA 1.590 55.573 54.000 -0.029 0.000 0.829 346 D CB -0.240 40.540 40.800 -0.032 0.000 0.961 346 D HN 0.427 nan 8.370 nan 0.000 0.460 347 R N 0.602 121.087 120.500 -0.024 0.000 2.115 347 R HA -0.027 4.395 4.340 0.136 0.000 0.226 347 R C 2.265 178.555 176.300 -0.016 0.000 1.100 347 R CA 0.340 56.427 56.100 -0.022 0.000 0.980 347 R CB -0.131 30.157 30.300 -0.020 0.000 0.875 347 R HN -0.050 nan 8.270 nan 0.000 0.445 348 V N 0.216 120.122 119.914 -0.013 0.000 2.548 348 V HA -0.117 4.084 4.120 0.136 0.000 0.249 348 V C 2.084 178.177 176.094 -0.001 0.000 1.055 348 V CA 1.739 64.035 62.300 -0.007 0.000 1.065 348 V CB -0.025 31.795 31.823 -0.006 0.000 0.681 348 V HN 0.512 nan 8.190 nan 0.000 0.462 349 A N -0.613 122.207 122.820 -0.000 0.000 1.872 349 A HA -0.225 4.177 4.320 0.136 0.000 0.214 349 A C 2.200 179.785 177.584 0.002 0.000 1.187 349 A CA 1.779 53.823 52.037 0.011 0.000 0.614 349 A CB -0.495 18.517 19.000 0.019 0.000 0.826 349 A HN 0.569 nan 8.150 nan 0.000 0.442 350 E N -0.153 120.041 120.200 -0.011 0.000 2.058 350 E HA -0.247 4.185 4.350 0.136 0.000 0.194 350 E C 1.370 177.960 176.600 -0.016 0.000 0.997 350 E CA 1.433 57.821 56.400 -0.020 0.000 0.801 350 E CB -0.115 29.565 29.700 -0.033 0.000 0.746 350 E HN 0.504 nan 8.360 nan 0.000 0.450 351 D N -0.152 120.241 120.400 -0.013 0.000 2.149 351 D HA -0.184 4.537 4.640 0.136 0.000 0.198 351 D C 1.739 178.034 176.300 -0.009 0.000 0.990 351 D CA 1.349 55.343 54.000 -0.011 0.000 0.839 351 D CB -0.277 40.517 40.800 -0.009 0.000 0.948 351 D HN 0.306 nan 8.370 nan 0.000 0.460 352 A N 0.865 123.682 122.820 -0.004 0.000 1.873 352 A HA 0.008 4.409 4.320 0.136 0.000 0.215 352 A C 2.317 179.897 177.584 -0.007 0.000 1.186 352 A CA 2.144 54.179 52.037 -0.004 0.000 0.616 352 A CB -0.702 18.299 19.000 0.003 0.000 0.823 352 A HN 0.233 nan 8.150 nan 0.000 0.442 353 A N -0.377 122.440 122.820 -0.005 0.000 1.930 353 A HA 0.015 4.416 4.320 0.136 0.000 0.217 353 A C 2.169 179.744 177.584 -0.015 0.000 1.175 353 A CA 1.432 53.464 52.037 -0.008 0.000 0.627 353 A CB -0.563 18.435 19.000 -0.004 0.000 0.815 353 A HN 0.458 nan 8.150 nan 0.000 0.443 354 L N -0.941 120.272 121.223 -0.017 0.000 2.056 354 L HA -0.148 4.273 4.340 0.136 0.000 0.207 354 L C 2.554 179.414 176.870 -0.017 0.000 1.078 354 L CA 1.583 56.412 54.840 -0.020 0.000 0.749 354 L CB -0.420 41.628 42.059 -0.020 0.000 0.901 354 L HN 0.459 nan 8.230 nan 0.000 0.433 355 E N 0.751 120.943 120.200 -0.015 0.000 2.333 355 E HA -0.178 4.254 4.350 0.136 0.000 0.198 355 E C 1.827 178.418 176.600 -0.014 0.000 1.007 355 E CA 1.185 57.577 56.400 -0.013 0.000 0.845 355 E CB -0.056 29.637 29.700 -0.012 0.000 0.766 355 E HN 0.525 nan 8.360 nan 0.000 0.507 356 I N -0.674 119.888 120.570 -0.015 0.000 3.265 356 I HA -0.030 4.222 4.170 0.136 0.000 0.282 356 I C 1.934 178.045 176.117 -0.009 0.000 1.207 356 I CA 0.121 61.412 61.300 -0.015 0.000 1.449 356 I CB 0.034 38.023 38.000 -0.019 0.000 1.121 356 I HN 0.108 nan 8.210 nan 0.000 0.442 357 L N 0.960 122.176 121.223 -0.012 0.000 2.209 357 L HA -0.011 4.411 4.340 0.136 0.000 0.207 357 L C 2.649 179.511 176.870 -0.012 0.000 1.094 357 L CA 0.735 55.568 54.840 -0.012 0.000 0.790 357 L CB -0.342 41.698 42.059 -0.031 0.000 0.932 357 L HN 0.248 nan 8.230 nan 0.000 0.447 358 R N 1.077 121.568 120.500 -0.015 0.000 2.328 358 R HA -0.180 4.241 4.340 0.136 0.000 0.207 358 R C 1.746 178.038 176.300 -0.013 0.000 1.056 358 R CA 1.113 57.203 56.100 -0.016 0.000 1.016 358 R CB 0.044 30.335 30.300 -0.015 0.000 0.872 358 R HN 0.160 nan 8.270 nan 0.000 0.471 359 K N 0.487 120.881 120.400 -0.009 0.000 2.397 359 K HA 0.071 4.472 4.320 0.136 0.000 0.202 359 K C -0.693 175.905 176.600 -0.004 0.000 1.022 359 K CA -0.037 56.245 56.287 -0.008 0.000 1.141 359 K CB 0.470 32.964 32.500 -0.010 0.000 0.857 359 K HN 0.128 nan 8.250 nan 0.000 0.514 360 E N 0.245 120.447 120.200 0.003 0.000 2.359 360 E HA 0.232 4.663 4.350 0.136 0.000 0.266 360 E C -0.764 175.842 176.600 0.010 0.000 0.920 360 E CA -0.958 55.452 56.400 0.015 0.000 0.788 360 E CB 1.114 30.841 29.700 0.044 0.000 1.279 360 E HN -0.052 nan 8.360 nan 0.000 0.438 361 R N 0.454 120.964 120.500 0.017 0.000 4.576 361 R HA 0.174 4.595 4.340 0.136 0.000 0.185 361 R C 0.049 176.347 176.300 -0.005 0.000 1.837 361 R CA -0.095 56.005 56.100 0.001 0.000 1.520 361 R CB -0.879 29.424 30.300 0.005 0.000 1.403 361 R HN 0.283 nan 8.270 nan 0.000 0.831 362 V N -3.656 116.243 119.914 -0.027 0.000 3.040 362 V HA 0.650 4.852 4.120 0.136 0.000 0.312 362 V C -0.073 175.926 176.094 -0.157 0.000 1.115 362 V CA -0.889 61.371 62.300 -0.066 0.000 0.998 362 V CB 2.547 34.371 31.823 0.002 0.000 1.042 362 V HN 0.131 nan 8.190 nan 0.000 0.433 363 T N 2.281 116.651 114.554 -0.307 0.000 2.758 363 T HA 0.646 5.078 4.350 0.136 0.000 0.285 363 T C -0.385 174.246 174.700 -0.115 0.000 0.981 363 T CA -0.270 61.623 62.100 -0.346 0.000 0.965 363 T CB 1.219 69.555 68.868 -0.887 0.000 0.927 363 T HN 0.711 nan 8.240 nan 0.000 0.448 364 V N 4.463 124.363 119.914 -0.023 0.000 2.417 364 V HA 0.537 4.738 4.120 0.136 0.000 0.291 364 V C -0.226 175.928 176.094 0.100 0.000 1.024 364 V CA -0.703 61.613 62.300 0.027 0.000 0.861 364 V CB 1.680 33.492 31.823 -0.018 0.000 0.985 364 V HN 0.679 nan 8.190 nan 0.000 0.436 365 V N 4.242 124.250 119.914 0.157 0.000 2.531 365 V HA 0.774 4.975 4.120 0.136 0.000 0.301 365 V C 0.069 176.325 176.094 0.270 0.000 1.034 365 V CA -0.312 62.127 62.300 0.232 0.000 0.865 365 V CB 2.126 34.135 31.823 0.310 0.000 0.995 365 V HN 1.039 nan 8.190 nan 0.000 0.424 366 T N -0.351 114.257 114.554 0.090 0.000 2.896 366 T HA 0.445 4.876 4.350 0.136 0.000 0.297 366 T C 0.599 174.887 174.700 -0.686 0.000 1.108 366 T CA -0.498 61.403 62.100 -0.331 0.000 1.004 366 T CB 2.341 71.083 68.868 -0.210 0.000 1.159 366 T HN 0.586 nan 8.240 nan 0.000 0.499 367 E N 0.707 120.211 120.200 -1.160 0.000 2.038 367 E HA -0.206 4.225 4.350 0.136 0.000 0.195 367 E C 1.529 177.954 176.600 -0.292 0.000 1.000 367 E CA 1.741 57.707 56.400 -0.724 0.000 0.803 367 E CB -0.012 29.375 29.700 -0.522 0.000 0.750 367 E HN 0.837 nan 8.360 nan 0.000 0.448 368 E N -0.106 119.952 120.200 -0.237 0.000 1.997 368 E HA -0.192 4.240 4.350 0.136 0.000 0.201 368 E C 2.044 178.591 176.600 -0.089 0.000 1.011 368 E CA 1.564 57.887 56.400 -0.128 0.000 0.847 368 E CB -0.240 29.395 29.700 -0.108 0.000 0.787 368 E HN 0.073 nan 8.360 nan 0.000 0.472 369 S N -1.003 114.648 115.700 -0.082 0.000 2.447 369 S HA -0.030 4.521 4.470 0.136 0.000 0.233 369 S C 1.189 175.777 174.600 -0.019 0.000 1.006 369 S CA 1.426 59.601 58.200 -0.042 0.000 0.957 369 S CB -0.550 62.629 63.200 -0.034 0.000 0.773 369 S HN 0.615 nan 8.310 nan 0.000 0.507 370 G N -0.062 108.720 108.800 -0.030 0.000 2.950 370 G HA2 -0.285 3.756 3.960 0.136 0.000 0.299 370 G HA3 -0.285 3.756 3.960 0.136 0.000 0.299 370 G C 0.187 175.141 174.900 0.089 0.000 1.310 370 G CA 0.252 45.373 45.100 0.035 0.000 0.994 370 G HN 1.445 nan 8.290 nan 0.000 0.575 371 V N 0.776 120.739 119.914 0.082 0.000 2.925 371 V HA 0.946 5.148 4.120 0.136 0.000 0.311 371 V C -0.524 175.611 176.094 0.068 0.000 1.104 371 V CA 0.494 62.856 62.300 0.103 0.000 0.954 371 V CB 1.653 33.554 31.823 0.130 0.000 1.022 371 V HN 1.839 nan 8.190 nan 0.000 0.427 372 L N 4.100 125.360 121.223 0.061 0.000 3.114 372 L HA 0.688 5.110 4.340 0.136 0.000 0.253 372 L C -0.156 176.719 176.870 0.009 0.000 0.976 372 L CA 0.618 55.478 54.840 0.034 0.000 1.050 372 L CB 1.505 43.576 42.059 0.020 0.000 1.514 372 L HN 1.779 nan 8.230 nan 0.000 0.403 373 G N 1.216 110.013 108.800 -0.005 0.000 2.660 373 G HA2 0.174 4.216 3.960 0.136 0.000 0.215 373 G HA3 0.174 4.216 3.960 0.136 0.000 0.215 373 G C -1.557 173.314 174.900 -0.049 0.000 1.345 373 G CA 0.030 45.114 45.100 -0.027 0.000 0.877 373 G HN 1.086 nan 8.290 nan 0.000 0.549 374 E N -0.617 119.539 120.200 -0.075 0.000 2.335 374 E HA 0.643 5.075 4.350 0.136 0.000 0.280 374 E C -0.253 176.268 176.600 -0.132 0.000 0.918 374 E CA -0.449 55.888 56.400 -0.105 0.000 0.765 374 E CB 1.578 31.244 29.700 -0.055 0.000 1.218 374 E HN 2.293 nan 8.360 nan 0.000 0.425 375 G N 1.545 110.218 108.800 -0.212 0.000 2.691 375 G HA2 0.333 4.375 3.960 0.136 0.000 0.298 375 G HA3 0.333 4.375 3.960 0.136 0.000 0.298 375 G C -0.729 174.034 174.900 -0.228 0.000 1.471 375 G CA -0.740 44.252 45.100 -0.181 0.000 0.912 375 G HN 0.345 nan 8.290 nan 0.000 0.553 376 D N -0.430 119.927 120.400 -0.071 0.000 2.371 376 D HA 0.095 4.816 4.640 0.136 0.000 0.221 376 D C 1.018 177.392 176.300 0.124 0.000 0.986 376 D CA 0.479 54.494 54.000 0.024 0.000 0.899 376 D CB 0.567 41.396 40.800 0.047 0.000 0.902 376 D HN 0.259 nan 8.370 nan 0.000 0.530 377 V N 1.328 121.285 119.914 0.072 0.000 2.347 377 V HA 0.276 4.478 4.120 0.136 0.000 0.280 377 V C -0.488 175.629 176.094 0.038 0.000 1.021 377 V CA -0.773 61.650 62.300 0.206 0.000 0.847 377 V CB 0.709 32.716 31.823 0.307 0.000 0.990 377 V HN -0.055 nan 8.190 nan 0.000 0.444 378 F N 3.549 123.571 119.950 0.120 0.000 2.399 378 F HA 0.622 5.230 4.527 0.135 0.000 0.334 378 F C 0.205 176.084 175.800 0.132 0.000 1.097 378 F CA -0.518 57.539 58.000 0.095 0.000 1.076 378 F CB 1.915 40.913 39.000 -0.004 0.000 1.162 378 F HN 0.157 nan 8.300 nan 0.000 0.495 379 V N 3.085 123.145 119.914 0.244 0.000 2.447 379 V HA 0.524 4.726 4.120 0.136 0.000 0.292 379 V C -0.490 175.606 176.094 0.002 0.000 1.021 379 V CA -0.939 61.331 62.300 -0.051 0.000 0.850 379 V CB 1.463 33.038 31.823 -0.413 0.000 1.005 379 V HN 0.861 nan 8.190 nan 0.000 0.426 380 A N 6.303 129.007 122.820 -0.194 0.000 2.343 380 A HA 0.733 5.135 4.320 0.136 0.000 0.305 380 A C -0.683 176.796 177.584 -0.173 0.000 1.308 380 A CA -0.069 51.737 52.037 -0.385 0.000 0.949 380 A CB 0.168 18.469 19.000 -1.165 0.000 1.148 380 A HN 0.944 nan 8.150 nan 0.000 0.545 381 L N 1.920 123.143 121.223 -0.001 0.000 2.362 381 L HA 0.808 5.229 4.340 0.136 0.000 0.271 381 L C -1.255 175.629 176.870 0.022 0.000 1.002 381 L CA -0.398 54.437 54.840 -0.009 0.000 0.818 381 L CB 2.303 44.334 42.059 -0.047 0.000 1.298 381 L HN 0.476 nan 8.230 nan 0.000 0.420 382 D N 4.338 124.743 120.400 0.010 0.000 2.473 382 D HA 0.445 5.167 4.640 0.136 0.000 0.253 382 D C -2.219 174.087 176.300 0.010 0.000 1.233 382 D CA -1.925 52.066 54.000 -0.016 0.000 0.908 382 D CB 2.435 43.238 40.800 0.005 0.000 1.170 382 D HN 0.309 nan 8.370 nan 0.000 0.558 383 P HA 0.007 nan 4.420 nan 0.000 0.222 383 P C -0.026 177.304 177.300 0.051 0.000 1.147 383 P CA 0.453 63.567 63.100 0.022 0.000 0.790 383 P CB 0.253 31.951 31.700 -0.003 0.000 0.780 384 L N -0.817 120.429 121.223 0.039 0.000 2.588 384 L HA 0.380 4.802 4.340 0.136 0.000 0.256 384 L C -1.705 175.200 176.870 0.058 0.000 1.083 384 L CA -0.747 54.134 54.840 0.069 0.000 0.909 384 L CB 0.773 42.856 42.059 0.041 0.000 1.121 384 L HN -0.383 nan 8.230 nan 0.000 0.470 385 D N 3.642 124.086 120.400 0.075 0.000 2.316 385 D HA 0.624 5.346 4.640 0.136 0.000 0.245 385 D C 1.026 177.394 176.300 0.115 0.000 1.171 385 D CA 1.403 55.440 54.000 0.061 0.000 0.856 385 D CB 1.095 41.910 40.800 0.025 0.000 1.090 385 D HN 0.939 nan 8.370 nan 0.000 0.476 386 G N 2.759 111.628 108.800 0.116 0.000 2.181 386 G HA2 -0.228 3.814 3.960 0.136 0.000 0.152 386 G HA3 -0.228 3.814 3.960 0.136 0.000 0.152 386 G C 1.118 176.089 174.900 0.119 0.000 1.026 386 G CA 0.206 45.411 45.100 0.176 0.000 0.699 386 G HN 0.509 nan 8.290 nan 0.000 0.497 387 T N 0.191 114.785 114.554 0.066 0.000 2.759 387 T HA -0.128 4.304 4.350 0.136 0.000 0.269 387 T C 1.902 176.608 174.700 0.011 0.000 1.042 387 T CA 1.763 63.857 62.100 -0.010 0.000 1.140 387 T CB -0.190 68.684 68.868 0.009 0.000 0.864 387 T HN 0.550 nan 8.240 nan 0.000 0.455 388 F N 2.735 122.674 119.950 -0.018 0.000 2.134 388 F HA -0.151 4.458 4.527 0.136 0.000 0.299 388 F C 2.076 177.878 175.800 0.002 0.000 1.097 388 F CA 1.163 59.163 58.000 0.000 0.000 1.264 388 F CB -0.323 38.699 39.000 0.036 0.000 1.001 388 F HN 0.042 nan 8.300 nan 0.000 0.479 389 N N 0.778 119.577 118.700 0.165 0.000 2.084 389 N HA -0.152 4.670 4.740 0.136 0.000 0.190 389 N C 2.019 177.487 175.510 -0.071 0.000 1.030 389 N CA 1.550 54.676 53.050 0.127 0.000 0.849 389 N CB -0.936 37.746 38.487 0.326 0.000 1.012 389 N HN 0.418 nan 8.380 nan 0.000 0.423 390 A N 0.395 122.988 122.820 -0.378 0.000 1.902 390 A HA -0.137 4.265 4.320 0.136 0.000 0.217 390 A C 2.232 179.577 177.584 -0.398 0.000 1.181 390 A CA 2.255 53.768 52.037 -0.874 0.000 0.623 390 A CB -1.207 17.057 19.000 -1.227 0.000 0.818 390 A HN 0.510 nan 8.150 nan 0.000 0.443 391 T N -3.479 110.896 114.554 -0.299 0.000 3.163 391 T HA 0.055 4.486 4.350 0.136 0.000 0.260 391 T C 1.316 175.883 174.700 -0.222 0.000 1.156 391 T CA 1.141 63.104 62.100 -0.229 0.000 1.072 391 T CB -0.209 68.534 68.868 -0.209 0.000 0.937 391 T HN 0.456 nan 8.240 nan 0.000 0.528 392 R N -0.301 120.059 120.500 -0.233 0.000 2.565 392 R HA 0.420 4.841 4.340 0.136 0.000 0.347 392 R C 1.342 177.604 176.300 -0.064 0.000 1.010 392 R CA 0.240 56.233 56.100 -0.178 0.000 1.126 392 R CB 0.560 30.695 30.300 -0.275 0.000 1.331 392 R HN 0.414 nan 8.270 nan 0.000 0.552 393 G N 1.632 110.422 108.800 -0.016 0.000 2.198 393 G HA2 -0.276 3.766 3.960 0.136 0.000 0.260 393 G HA3 -0.276 3.766 3.960 0.136 0.000 0.260 393 G C 0.042 175.015 174.900 0.122 0.000 1.025 393 G CA 0.028 45.169 45.100 0.068 0.000 0.769 393 G HN 0.271 nan 8.290 nan 0.000 0.507 394 I N 1.413 122.078 120.570 0.158 0.000 2.304 394 I HA 0.241 4.492 4.170 0.136 0.000 0.291 394 I C -1.341 174.946 176.117 0.283 0.000 1.018 394 I CA -2.401 59.015 61.300 0.193 0.000 1.260 394 I CB 1.632 39.741 38.000 0.182 0.000 1.390 394 I HN -0.111 nan 8.210 nan 0.000 0.475 395 P HA 0.048 nan 4.420 nan 0.000 0.261 395 P C -0.318 176.938 177.300 -0.072 0.000 1.650 395 P CA 0.253 63.361 63.100 0.014 0.000 0.846 395 P CB -0.221 31.479 31.700 -0.001 0.000 1.758 396 V N 2.111 122.064 119.914 0.065 0.000 2.327 396 V HA 0.370 4.572 4.120 0.136 0.000 0.272 396 V C -0.647 175.530 176.094 0.140 0.000 1.019 396 V CA -0.681 61.640 62.300 0.035 0.000 0.814 396 V CB -0.107 31.798 31.823 0.137 0.000 1.040 396 V HN 0.216 nan 8.190 nan 0.000 0.440 397 Y N 1.189 121.509 120.300 0.034 0.000 2.558 397 Y HA 0.880 5.513 4.550 0.139 0.000 0.333 397 Y C -0.548 175.367 175.900 0.026 0.000 1.125 397 Y CA -0.933 57.187 58.100 0.033 0.000 1.039 397 Y CB 1.545 40.038 38.460 0.054 0.000 1.331 397 Y HN 0.217 nan 8.280 nan 0.000 0.456 398 S N 0.612 116.418 115.700 0.178 0.000 2.638 398 S HA 0.643 5.194 4.470 0.136 0.000 0.274 398 S C -1.756 172.936 174.600 0.153 0.000 1.157 398 S CA -0.876 57.396 58.200 0.120 0.000 0.826 398 S CB 2.216 65.426 63.200 0.017 0.000 1.139 398 S HN 0.872 nan 8.310 nan 0.000 0.474 399 V N 1.776 121.801 119.914 0.184 0.000 2.472 399 V HA 0.810 5.011 4.120 0.136 0.000 0.290 399 V C -0.306 175.879 176.094 0.151 0.000 1.037 399 V CA -0.053 62.346 62.300 0.164 0.000 0.908 399 V CB 1.575 33.514 31.823 0.193 0.000 0.985 399 V HN 0.825 nan 8.190 nan 0.000 0.454 400 S N 6.171 121.934 115.700 0.104 0.000 2.500 400 S HA 0.838 5.389 4.470 0.136 0.000 0.301 400 S C -1.250 173.407 174.600 0.095 0.000 1.092 400 S CA -0.605 57.647 58.200 0.086 0.000 1.030 400 S CB 1.117 64.324 63.200 0.011 0.000 1.031 400 S HN 0.648 nan 8.310 nan 0.000 0.483 401 L N 3.933 125.247 121.223 0.152 0.000 2.439 401 L HA 0.569 4.990 4.340 0.136 0.000 0.270 401 L C -0.867 176.080 176.870 0.128 0.000 0.972 401 L CA -0.409 54.500 54.840 0.116 0.000 0.836 401 L CB 1.810 44.032 42.059 0.271 0.000 1.255 401 L HN 0.747 nan 8.230 nan 0.000 0.404 402 C N 4.026 123.302 119.300 -0.040 0.000 2.340 402 C HA 0.733 5.274 4.460 0.136 0.000 0.323 402 C C -0.691 174.280 174.990 -0.031 0.000 1.260 402 C CA -0.630 58.384 59.018 -0.006 0.000 1.464 402 C CB -0.059 27.631 27.740 -0.084 0.000 2.156 402 C HN 0.568 nan 8.230 nan 0.000 0.476 403 F N 3.673 123.468 119.950 -0.258 0.000 2.421 403 F HA 0.651 5.257 4.527 0.131 0.000 0.337 403 F C 0.681 176.153 175.800 -0.546 0.000 1.105 403 F CA -0.167 57.574 58.000 -0.433 0.000 1.049 403 F CB 1.781 40.207 39.000 -0.957 0.000 1.139 403 F HN 0.508 nan 8.300 nan 0.000 0.479 404 S N 1.323 117.067 115.700 0.073 0.000 2.569 404 S HA 0.433 4.984 4.470 0.136 0.000 0.280 404 S C -0.237 174.523 174.600 0.267 0.000 1.111 404 S CA -0.436 57.813 58.200 0.083 0.000 0.887 404 S CB 0.682 63.725 63.200 -0.261 0.000 1.095 404 S HN 0.472 nan 8.310 nan 0.000 0.476 405 Y N 1.671 122.166 120.300 0.325 0.000 2.490 405 Y HA 0.239 4.871 4.550 0.137 0.000 0.281 405 Y C 1.521 177.495 175.900 0.123 0.000 1.174 405 Y CA 0.185 58.387 58.100 0.169 0.000 1.295 405 Y CB -0.114 38.369 38.460 0.039 0.000 1.062 405 Y HN 0.636 nan 8.280 nan 0.000 0.522 406 S N -2.407 113.386 115.700 0.155 0.000 2.998 406 S HA 0.307 4.859 4.470 0.136 0.000 0.323 406 S C -0.002 174.342 174.600 -0.426 0.000 1.141 406 S CA -0.593 57.596 58.200 -0.018 0.000 0.873 406 S CB 1.322 64.485 63.200 -0.062 0.000 1.315 406 S HN -0.074 nan 8.310 nan 0.000 0.637 407 D N 0.385 120.404 120.400 -0.634 0.000 2.363 407 D HA 0.330 5.051 4.640 0.136 0.000 0.214 407 D C -0.417 175.459 176.300 -0.706 0.000 1.093 407 D CA 0.202 53.603 54.000 -0.997 0.000 0.837 407 D CB 0.177 40.487 40.800 -0.817 0.000 0.948 407 D HN 0.282 nan 8.370 nan 0.000 0.507 408 K N 0.536 120.603 120.400 -0.555 0.000 2.267 408 K HA 0.181 4.583 4.320 0.136 0.000 0.246 408 K C 0.597 176.999 176.600 -0.331 0.000 0.954 408 K CA -0.854 55.235 56.287 -0.330 0.000 0.824 408 K CB 2.170 34.574 32.500 -0.161 0.000 1.167 408 K HN -0.120 nan 8.250 nan 0.000 0.431 409 L N 2.036 123.224 121.223 -0.058 0.000 2.191 409 L HA -0.131 4.291 4.340 0.136 0.000 0.212 409 L C 1.925 178.827 176.870 0.054 0.000 1.103 409 L CA 1.881 56.787 54.840 0.109 0.000 0.769 409 L CB -0.327 41.844 42.059 0.186 0.000 0.908 409 L HN 0.712 nan 8.230 nan 0.000 0.438 410 K N 0.068 120.484 120.400 0.026 0.000 2.113 410 K HA -0.155 4.246 4.320 0.136 0.000 0.208 410 K C 0.507 177.154 176.600 0.078 0.000 1.047 410 K CA 1.581 57.902 56.287 0.057 0.000 0.928 410 K CB 0.107 32.627 32.500 0.033 0.000 0.716 410 K HN 0.388 nan 8.250 nan 0.000 0.446 411 D N 0.204 120.628 120.400 0.040 0.000 2.895 411 D HA 0.119 4.840 4.640 0.136 0.000 0.258 411 D C -0.829 175.529 176.300 0.097 0.000 1.311 411 D CA -0.012 54.054 54.000 0.111 0.000 0.843 411 D CB 0.609 41.488 40.800 0.131 0.000 1.055 411 D HN 0.157 nan 8.370 nan 0.000 0.486 412 A N 0.680 123.499 122.820 -0.000 0.000 2.363 412 A HA 0.429 4.830 4.320 0.136 0.000 0.270 412 A C 0.345 177.744 177.584 -0.309 0.000 1.121 412 A CA -0.573 51.338 52.037 -0.209 0.000 0.800 412 A CB -0.048 18.731 19.000 -0.368 0.000 1.052 412 A HN 0.328 nan 8.150 nan 0.000 0.493 413 F N 0.014 119.731 119.950 -0.388 0.000 2.682 413 F HA 0.670 5.279 4.527 0.138 0.000 0.308 413 F C -0.390 175.424 175.800 0.025 0.000 1.093 413 F CA -0.875 57.033 58.000 -0.153 0.000 1.244 413 F CB 0.135 39.036 39.000 -0.165 0.000 1.052 413 F HN 0.358 nan 8.300 nan 0.000 0.573 414 F N 0.676 120.143 119.950 -0.804 0.000 2.672 414 F HA 0.674 5.279 4.527 0.130 0.000 0.311 414 F C -0.750 174.991 175.800 -0.099 0.000 1.113 414 F CA -1.026 56.810 58.000 -0.273 0.000 0.996 414 F CB 1.559 40.271 39.000 -0.481 0.000 1.286 414 F HN 0.068 nan 8.300 nan 0.000 0.441 415 G N 3.174 111.786 108.800 -0.314 0.000 2.591 415 G HA2 0.562 4.603 3.960 0.136 0.000 0.306 415 G HA3 0.562 4.603 3.960 0.136 0.000 0.306 415 G C -2.776 172.012 174.900 -0.187 0.000 1.334 415 G CA -0.748 44.322 45.100 -0.049 0.000 0.981 415 G HN 0.730 nan 8.290 nan 0.000 0.491 416 Y N 1.453 121.709 120.300 -0.073 0.000 2.401 416 Y HA 0.563 5.186 4.550 0.121 0.000 0.330 416 Y C -1.238 174.737 175.900 0.126 0.000 1.071 416 Y CA -0.727 57.405 58.100 0.053 0.000 1.049 416 Y CB 2.241 40.817 38.460 0.193 0.000 1.239 416 Y HN 0.498 nan 8.280 nan 0.000 0.437 417 V N 6.905 126.713 119.914 -0.176 0.000 2.569 417 V HA 0.319 4.520 4.120 0.136 0.000 0.301 417 V C -1.637 174.406 176.094 -0.086 0.000 1.044 417 V CA -0.942 61.314 62.300 -0.074 0.000 0.874 417 V CB 1.740 33.508 31.823 -0.092 0.000 1.002 417 V HN 0.662 nan 8.190 nan 0.000 0.424 418 Y N 4.393 124.612 120.300 -0.136 0.000 2.331 418 Y HA 0.490 5.053 4.550 0.022 0.000 0.334 418 Y C 0.234 176.124 175.900 -0.016 0.000 0.960 418 Y CA -0.612 57.435 58.100 -0.088 0.000 1.130 418 Y CB 1.492 39.942 38.460 -0.018 0.000 1.164 418 Y HN 0.696 nan 8.280 nan 0.000 0.458 419 N N 6.477 124.957 118.700 -0.368 0.000 2.399 419 N HA 0.052 4.873 4.740 0.136 0.000 0.259 419 N C 0.239 175.538 175.510 -0.351 0.000 1.160 419 N CA 0.433 53.302 53.050 -0.301 0.000 0.946 419 N CB 0.637 38.972 38.487 -0.254 0.000 1.156 419 N HN 0.968 nan 8.380 nan 0.000 0.489 420 L N 2.630 123.780 121.223 -0.122 0.000 2.610 420 L HA 0.046 4.467 4.340 0.136 0.000 0.232 420 L C 1.915 178.722 176.870 -0.104 0.000 1.149 420 L CA 0.374 55.261 54.840 0.079 0.000 0.872 420 L CB -0.118 42.116 42.059 0.292 0.000 0.992 420 L HN 0.536 nan 8.230 nan 0.000 0.447 421 A N -0.145 122.410 122.820 -0.442 0.000 1.920 421 A HA -0.040 4.362 4.320 0.136 0.000 0.209 421 A C 2.312 179.787 177.584 -0.181 0.000 1.229 421 A CA 1.304 53.124 52.037 -0.363 0.000 0.671 421 A CB -0.382 18.248 19.000 -0.617 0.000 0.886 421 A HN 0.374 nan 8.150 nan 0.000 0.461 422 T N -5.269 109.156 114.554 -0.216 0.000 3.014 422 T HA 0.418 4.849 4.350 0.136 0.000 0.250 422 T C 1.401 175.989 174.700 -0.188 0.000 1.060 422 T CA 1.203 63.209 62.100 -0.157 0.000 1.040 422 T CB 0.420 69.205 68.868 -0.139 0.000 0.971 422 T HN 1.698 nan 8.240 nan 0.000 0.497 423 G N 1.734 110.328 108.800 -0.344 0.000 2.157 423 G HA2 -0.182 3.859 3.960 0.136 0.000 0.248 423 G HA3 -0.182 3.859 3.960 0.136 0.000 0.248 423 G C -0.420 174.141 174.900 -0.566 0.000 0.979 423 G CA -0.041 44.784 45.100 -0.458 0.000 0.650 423 G HN 0.594 nan 8.290 nan 0.000 0.529 424 D N 0.975 121.081 120.400 -0.491 0.000 2.383 424 D HA 0.315 5.037 4.640 0.136 0.000 0.252 424 D C 0.330 176.342 176.300 -0.480 0.000 1.166 424 D CA 0.410 54.175 54.000 -0.392 0.000 0.879 424 D CB 1.289 41.932 40.800 -0.262 0.000 1.164 424 D HN 0.546 nan 8.370 nan 0.000 0.462 425 E N 2.909 122.914 120.200 -0.324 0.000 2.113 425 E HA 0.197 4.629 4.350 0.136 0.000 0.273 425 E C -1.258 175.219 176.600 -0.205 0.000 0.924 425 E CA -0.619 55.703 56.400 -0.129 0.000 0.764 425 E CB 0.630 30.431 29.700 0.169 0.000 1.104 425 E HN 0.312 nan 8.360 nan 0.000 0.406 426 Y N 3.709 123.929 120.300 -0.132 0.000 2.387 426 Y HA 0.417 5.050 4.550 0.138 0.000 0.336 426 Y C -0.333 175.552 175.900 -0.024 0.000 1.067 426 Y CA -0.527 57.527 58.100 -0.076 0.000 1.114 426 Y CB 1.249 39.636 38.460 -0.122 0.000 1.208 426 Y HN 0.482 nan 8.280 nan 0.000 0.458 427 Y N -0.330 120.022 120.300 0.086 0.000 2.750 427 Y HA 0.906 5.536 4.550 0.133 0.000 0.335 427 Y C -1.891 174.058 175.900 0.082 0.000 1.252 427 Y CA -1.903 56.202 58.100 0.009 0.000 1.064 427 Y CB 0.963 39.476 38.460 0.088 0.000 1.321 427 Y HN 0.714 nan 8.280 nan 0.000 0.451 428 A N 1.655 124.500 122.820 0.041 0.000 2.540 428 A HA 0.692 5.093 4.320 0.136 0.000 0.297 428 A C -1.825 175.963 177.584 0.339 0.000 1.056 428 A CA -0.115 51.947 52.037 0.043 0.000 0.700 428 A CB 1.329 20.214 19.000 -0.191 0.000 1.280 428 A HN 1.035 nan 8.150 nan 0.000 0.398 429 D N 0.105 120.750 120.400 0.409 0.000 2.846 429 D HA 0.458 5.179 4.640 0.136 0.000 0.273 429 D C 1.038 177.556 176.300 0.362 0.000 1.145 429 D CA 0.358 54.684 54.000 0.543 0.000 1.091 429 D CB -0.131 41.031 40.800 0.603 0.000 1.364 429 D HN 0.456 nan 8.370 nan 0.000 0.613 430 S N -1.205 114.701 115.700 0.344 0.000 2.555 430 S HA -0.054 4.497 4.470 0.136 0.000 0.230 430 S C 1.413 176.110 174.600 0.161 0.000 0.978 430 S CA 0.657 58.997 58.200 0.234 0.000 0.934 430 S CB -0.725 62.610 63.200 0.225 0.000 0.766 430 S HN 0.558 nan 8.310 nan 0.000 0.533 431 S N 0.424 116.246 115.700 0.202 0.000 2.597 431 S HA 0.579 5.131 4.470 0.136 0.000 0.224 431 S C 0.771 175.454 174.600 0.139 0.000 0.955 431 S CA 0.052 58.363 58.200 0.184 0.000 0.933 431 S CB -0.342 63.007 63.200 0.249 0.000 0.788 431 S HN 1.213 nan 8.310 nan 0.000 0.488 432 G N -0.085 108.722 108.800 0.011 0.000 2.355 432 G HA2 0.428 4.470 3.960 0.136 0.000 0.619 432 G HA3 0.428 4.470 3.960 0.136 0.000 0.619 432 G C -0.836 173.787 174.900 -0.462 0.000 1.337 432 G CA -0.548 44.375 45.100 -0.294 0.000 0.993 432 G HN 1.125 nan 8.290 nan 0.000 0.599 433 A N -0.316 122.082 122.820 -0.702 0.000 2.350 433 A HA 0.957 5.358 4.320 0.136 0.000 0.324 433 A C -1.176 175.902 177.584 -0.844 0.000 1.118 433 A CA -0.576 51.107 52.037 -0.591 0.000 0.783 433 A CB 1.110 19.893 19.000 -0.361 0.000 1.236 433 A HN 1.412 nan 8.150 nan 0.000 0.457 434 Y N -0.011 120.073 120.300 -0.359 0.000 2.524 434 Y HA 0.690 5.322 4.550 0.136 0.000 0.347 434 Y C 0.146 175.904 175.900 -0.236 0.000 1.005 434 Y CA -0.670 57.232 58.100 -0.330 0.000 1.025 434 Y CB 2.211 40.349 38.460 -0.538 0.000 1.275 434 Y HN 0.759 nan 8.280 nan 0.000 0.460 435 R N 2.564 123.023 120.500 -0.069 0.000 2.451 435 R HA 0.366 4.787 4.340 0.136 0.000 0.307 435 R C -0.758 175.439 176.300 -0.171 0.000 0.965 435 R CA -0.403 55.519 56.100 -0.297 0.000 0.865 435 R CB 0.351 30.412 30.300 -0.398 0.000 1.174 435 R HN 0.890 nan 8.270 nan 0.000 0.455 436 N N 3.229 121.837 118.700 -0.153 0.000 2.721 436 N HA -0.220 4.601 4.740 0.136 0.000 0.249 436 N C 0.629 176.155 175.510 0.028 0.000 1.072 436 N CA 1.692 54.712 53.050 -0.050 0.000 0.710 436 N CB -1.028 37.402 38.487 -0.094 0.000 0.993 436 N HN 1.110 nan 8.380 nan 0.000 0.547 437 G N -0.754 108.103 108.800 0.095 0.000 2.267 437 G HA2 -0.365 3.677 3.960 0.136 0.000 0.257 437 G HA3 -0.365 3.677 3.960 0.136 0.000 0.257 437 G C -0.112 174.882 174.900 0.155 0.000 0.998 437 G CA 0.676 45.841 45.100 0.107 0.000 0.620 437 G HN 0.629 nan 8.290 nan 0.000 0.529 438 E N 0.656 120.928 120.200 0.119 0.000 2.283 438 E HA 0.548 4.979 4.350 0.136 0.000 0.278 438 E C 0.740 177.403 176.600 0.104 0.000 1.027 438 E CA -0.858 55.607 56.400 0.107 0.000 0.843 438 E CB 0.478 30.191 29.700 0.022 0.000 1.062 438 E HN 0.348 nan 8.360 nan 0.000 0.401 439 R N 3.122 123.649 120.500 0.045 0.000 2.643 439 R HA 0.255 4.676 4.340 0.136 0.000 0.270 439 R C -0.044 176.135 176.300 -0.202 0.000 1.061 439 R CA 0.148 56.094 56.100 -0.257 0.000 1.107 439 R CB 0.380 30.510 30.300 -0.284 0.000 0.999 439 R HN 0.494 nan 8.270 nan 0.000 0.460 440 I N -1.661 118.746 120.570 -0.271 0.000 2.785 440 I HA 0.571 4.822 4.170 0.136 0.000 0.302 440 I C -0.862 175.138 176.117 -0.194 0.000 1.069 440 I CA -0.940 60.255 61.300 -0.173 0.000 1.045 440 I CB 2.531 40.465 38.000 -0.110 0.000 1.236 440 I HN 0.495 nan 8.210 nan 0.000 0.429 441 E N 2.625 122.732 120.200 -0.155 0.000 2.367 441 E HA 0.479 4.910 4.350 0.136 0.000 0.273 441 E C -0.911 175.581 176.600 -0.180 0.000 0.903 441 E CA -1.028 55.272 56.400 -0.166 0.000 0.764 441 E CB 3.306 32.928 29.700 -0.129 0.000 1.252 441 E HN 0.640 nan 8.360 nan 0.000 0.446 442 V N -0.279 119.498 119.914 -0.229 0.000 3.133 442 V HA 0.337 4.538 4.120 0.136 0.000 0.305 442 V C 0.629 176.641 176.094 -0.135 0.000 1.084 442 V CA -0.454 61.673 62.300 -0.287 0.000 1.089 442 V CB 1.120 32.676 31.823 -0.446 0.000 1.073 442 V HN 0.811 nan 8.190 nan 0.000 0.477 443 S N 1.267 116.922 115.700 -0.076 0.000 2.625 443 S HA 0.266 4.818 4.470 0.136 0.000 0.262 443 S C 0.288 174.899 174.600 0.018 0.000 1.223 443 S CA 0.150 58.342 58.200 -0.014 0.000 0.993 443 S CB 0.698 63.910 63.200 0.020 0.000 1.051 443 S HN 1.096 nan 8.310 nan 0.000 0.562 444 D N -1.220 119.198 120.400 0.029 0.000 2.692 444 D HA 0.250 4.972 4.640 0.136 0.000 0.290 444 D C 0.213 176.547 176.300 0.056 0.000 1.455 444 D CA -0.330 53.696 54.000 0.042 0.000 0.796 444 D CB -0.366 40.447 40.800 0.022 0.000 1.131 444 D HN 0.693 nan 8.370 nan 0.000 0.467 445 A N 1.514 124.374 122.820 0.066 0.000 2.566 445 A HA 0.083 4.485 4.320 0.136 0.000 0.245 445 A C 1.028 178.667 177.584 0.091 0.000 1.056 445 A CA 0.235 52.316 52.037 0.075 0.000 0.757 445 A CB 0.119 19.166 19.000 0.079 0.000 0.979 445 A HN 0.341 nan 8.150 nan 0.000 0.508 446 E N 1.468 121.718 120.200 0.083 0.000 2.538 446 E HA 0.138 4.569 4.350 0.136 0.000 0.207 446 E C -0.509 176.146 176.600 0.090 0.000 1.002 446 E CA -0.262 56.189 56.400 0.085 0.000 0.952 446 E CB 0.514 30.254 29.700 0.067 0.000 1.031 446 E HN 0.650 nan 8.360 nan 0.000 0.476 447 E N 0.877 121.140 120.200 0.105 0.000 2.244 447 E HA 0.275 4.706 4.350 0.136 0.000 0.266 447 E C 0.904 177.591 176.600 0.145 0.000 0.914 447 E CA -0.647 55.822 56.400 0.115 0.000 0.794 447 E CB 1.946 31.719 29.700 0.122 0.000 1.210 447 E HN -0.002 nan 8.360 nan 0.000 0.414 448 L N 0.549 121.847 121.223 0.124 0.000 2.191 448 L HA -0.133 4.289 4.340 0.136 0.000 0.212 448 L C 0.964 177.938 176.870 0.174 0.000 1.103 448 L CA 0.957 55.862 54.840 0.109 0.000 0.769 448 L CB -0.223 41.830 42.059 -0.009 0.000 0.908 448 L HN 0.490 nan 8.230 nan 0.000 0.438 449 Y N 1.975 122.310 120.300 0.060 0.000 2.532 449 Y HA 0.135 4.767 4.550 0.137 0.000 0.337 449 Y C 0.454 176.441 175.900 0.144 0.000 1.274 449 Y CA -1.516 56.639 58.100 0.091 0.000 1.817 449 Y CB -0.458 38.031 38.460 0.048 0.000 1.769 449 Y HN 0.223 nan 8.280 nan 0.000 0.447 450 C N 1.604 120.947 119.300 0.071 0.000 3.235 450 C HA 0.590 5.131 4.460 0.136 0.000 0.351 450 C C -0.597 174.396 174.990 0.006 0.000 1.520 450 C CA -1.296 57.738 59.018 0.027 0.000 1.474 450 C CB 1.319 29.144 27.740 0.141 0.000 2.019 450 C HN 0.570 nan 8.230 nan 0.000 0.446 451 N N 1.635 120.331 118.700 -0.007 0.000 2.437 451 N HA 0.545 5.366 4.740 0.136 0.000 0.243 451 N C -0.360 175.240 175.510 0.149 0.000 1.041 451 N CA 0.348 53.412 53.050 0.024 0.000 0.940 451 N CB 1.353 39.755 38.487 -0.142 0.000 1.133 451 N HN 1.014 nan 8.380 nan 0.000 0.506 452 A N 2.772 125.568 122.820 -0.040 0.000 2.350 452 A HA 0.673 5.074 4.320 0.136 0.000 0.324 452 A C -0.090 177.307 177.584 -0.312 0.000 1.118 452 A CA -0.679 51.160 52.037 -0.331 0.000 0.783 452 A CB 0.972 19.225 19.000 -1.244 0.000 1.236 452 A HN 0.611 nan 8.150 nan 0.000 0.457 453 I N 2.237 122.590 120.570 -0.362 0.000 2.336 453 I HA 0.410 4.661 4.170 0.136 0.000 0.292 453 I C -0.906 174.864 176.117 -0.579 0.000 0.991 453 I CA -0.385 60.644 61.300 -0.453 0.000 1.227 453 I CB 1.458 39.288 38.000 -0.283 0.000 1.366 453 I HN 0.545 nan 8.210 nan 0.000 0.466 454 I N 7.632 127.854 120.570 -0.580 0.000 2.548 454 I HA 0.339 4.590 4.170 0.136 0.000 0.287 454 I C -1.831 173.987 176.117 -0.497 0.000 1.103 454 I CA -0.543 60.427 61.300 -0.549 0.000 1.049 454 I CB 1.242 38.910 38.000 -0.554 0.000 1.232 454 I HN 0.248 nan 8.210 nan 0.000 0.429 455 Y N 7.740 127.721 120.300 -0.530 0.000 2.478 455 Y HA 0.560 5.190 4.550 0.134 0.000 0.329 455 Y C -1.064 174.589 175.900 -0.413 0.000 0.967 455 Y CA -0.324 57.390 58.100 -0.645 0.000 1.255 455 Y CB 0.912 38.915 38.460 -0.761 0.000 1.103 455 Y HN 0.435 nan 8.280 nan 0.000 0.497 456 Y N 3.891 124.178 120.300 -0.021 0.000 2.462 456 Y HA 0.438 5.070 4.550 0.136 0.000 0.346 456 Y C -2.209 173.667 175.900 -0.040 0.000 0.976 456 Y CA -2.927 55.130 58.100 -0.071 0.000 1.044 456 Y CB 2.327 40.771 38.460 -0.026 0.000 1.230 456 Y HN 0.402 nan 8.280 nan 0.000 0.455 457 P HA 0.045 nan 4.420 nan 0.000 0.271 457 P C -0.580 176.890 177.300 0.283 0.000 1.220 457 P CA 0.273 63.510 63.100 0.228 0.000 0.768 457 P CB 1.485 33.287 31.700 0.170 0.000 0.848 458 D N 1.502 122.131 120.400 0.380 0.000 2.449 458 D HA 0.053 4.774 4.640 0.136 0.000 0.210 458 D C 0.678 177.029 176.300 0.084 0.000 1.094 458 D CA 0.249 54.364 54.000 0.192 0.000 0.846 458 D CB 0.542 41.450 40.800 0.180 0.000 1.003 458 D HN 0.353 nan 8.370 nan 0.000 0.504 459 R N -1.043 119.495 120.500 0.064 0.000 2.855 459 R HA 0.261 4.682 4.340 0.136 0.000 0.274 459 R C -1.234 174.980 176.300 -0.145 0.000 0.997 459 R CA -0.857 55.180 56.100 -0.104 0.000 0.856 459 R CB 0.152 30.311 30.300 -0.234 0.000 1.378 459 R HN -0.182 nan 8.270 nan 0.000 0.462 460 K N 0.674 120.963 120.400 -0.185 0.000 2.401 460 K HA 0.366 4.768 4.320 0.136 0.000 0.278 460 K C -1.299 175.105 176.600 -0.326 0.000 1.018 460 K CA 0.330 56.539 56.287 -0.129 0.000 0.981 460 K CB 0.209 32.652 32.500 -0.095 0.000 0.933 460 K HN 0.367 nan 8.250 nan 0.000 0.477 461 F N 4.218 124.155 119.950 -0.022 0.000 2.611 461 F HA 0.384 4.993 4.527 0.137 0.000 0.324 461 F C -1.287 174.412 175.800 -0.168 0.000 1.061 461 F CA -1.806 56.123 58.000 -0.118 0.000 0.954 461 F CB 2.124 41.112 39.000 -0.020 0.000 1.301 461 F HN 0.578 nan 8.300 nan 0.000 0.482 462 P HA 0.061 nan 4.420 nan 0.000 0.255 462 P C -0.152 177.159 177.300 0.019 0.000 1.248 462 P CA 0.370 63.414 63.100 -0.093 0.000 0.807 462 P CB -0.088 31.515 31.700 -0.162 0.000 1.150 463 F N 1.223 121.295 119.950 0.202 0.000 2.553 463 F HA 0.070 4.679 4.527 0.138 0.000 0.356 463 F C 2.283 178.113 175.800 0.050 0.000 1.142 463 F CA -0.205 57.851 58.000 0.093 0.000 1.322 463 F CB 0.708 39.717 39.000 0.015 0.000 1.126 463 F HN -0.209 nan 8.300 nan 0.000 0.599 464 K N 1.536 121.897 120.400 -0.066 0.000 2.062 464 K HA 0.043 4.444 4.320 0.136 0.000 0.205 464 K C 0.004 176.565 176.600 -0.065 0.000 1.051 464 K CA 1.084 57.137 56.287 -0.390 0.000 0.941 464 K CB 0.304 32.183 32.500 -1.035 0.000 0.719 464 K HN 0.638 nan 8.250 nan 0.000 0.440 465 R N -0.190 120.300 120.500 -0.016 0.000 2.771 465 R HA 0.429 4.850 4.340 0.136 0.000 0.274 465 R C -1.078 175.240 176.300 0.030 0.000 0.987 465 R CA -0.699 55.419 56.100 0.030 0.000 0.908 465 R CB 2.021 32.336 30.300 0.025 0.000 1.213 465 R HN 0.016 nan 8.270 nan 0.000 0.468 466 M N 2.183 121.781 119.600 -0.002 0.000 2.253 466 M HA 0.541 5.103 4.480 0.136 0.000 0.314 466 M C -0.630 175.575 176.300 -0.158 0.000 1.019 466 M CA -0.836 54.394 55.300 -0.117 0.000 0.932 466 M CB 1.985 34.525 32.600 -0.100 0.000 1.606 466 M HN 0.291 nan 8.290 nan 0.000 0.430 467 R N 3.156 123.489 120.500 -0.278 0.000 2.837 467 R HA 0.785 5.206 4.340 0.136 0.000 0.271 467 R C -1.224 174.718 176.300 -0.598 0.000 0.993 467 R CA -0.736 55.080 56.100 -0.474 0.000 0.931 467 R CB 2.305 32.254 30.300 -0.584 0.000 1.206 467 R HN 0.771 nan 8.270 nan 0.000 0.474 468 I N 1.827 121.982 120.570 -0.692 0.000 2.563 468 I HA 0.242 4.493 4.170 0.136 0.000 0.281 468 I C -0.210 175.664 176.117 -0.404 0.000 1.110 468 I CA -0.188 60.759 61.300 -0.588 0.000 1.073 468 I CB 1.153 38.826 38.000 -0.545 0.000 1.215 468 I HN 0.507 nan 8.210 nan 0.000 0.460 469 F N 2.654 122.580 119.950 -0.040 0.000 2.731 469 F HA 0.307 4.919 4.527 0.142 0.000 0.298 469 F C 1.835 177.723 175.800 0.147 0.000 1.106 469 F CA 0.394 58.445 58.000 0.086 0.000 1.329 469 F CB 0.827 39.925 39.000 0.164 0.000 1.100 469 F HN 0.685 nan 8.300 nan 0.000 0.592 470 G N 0.744 109.758 108.800 0.357 0.000 2.132 470 G HA2 -0.191 3.850 3.960 0.136 0.000 0.228 470 G HA3 -0.191 3.850 3.960 0.136 0.000 0.228 470 G C 0.174 175.231 174.900 0.262 0.000 1.000 470 G CA 0.220 45.514 45.100 0.323 0.000 0.693 470 G HN 0.419 nan 8.290 nan 0.000 0.515 471 S N -0.946 114.892 115.700 0.230 0.000 2.397 471 S HA 0.689 5.241 4.470 0.136 0.000 0.190 471 S C 1.245 175.851 174.600 0.010 0.000 1.100 471 S CA 0.799 59.054 58.200 0.092 0.000 1.150 471 S CB 0.268 63.510 63.200 0.071 0.000 1.302 471 S HN 1.754 nan 8.310 nan 0.000 0.417 472 A N 3.726 126.537 122.820 -0.015 0.000 1.940 472 A HA 0.157 4.559 4.320 0.136 0.000 0.219 472 A C 2.380 179.819 177.584 -0.243 0.000 1.176 472 A CA 2.044 54.044 52.037 -0.061 0.000 0.631 472 A CB -1.165 17.768 19.000 -0.112 0.000 0.814 472 A HN 1.367 nan 8.150 nan 0.000 0.446 473 A N -0.616 122.083 122.820 -0.202 0.000 1.873 473 A HA -0.173 4.228 4.320 0.136 0.000 0.218 473 A C 2.343 179.719 177.584 -0.348 0.000 1.193 473 A CA 2.607 54.502 52.037 -0.237 0.000 0.629 473 A CB -1.495 17.422 19.000 -0.138 0.000 0.826 473 A HN 0.479 nan 8.150 nan 0.000 0.447 474 T N -0.047 114.286 114.554 -0.367 0.000 2.746 474 T HA -0.131 4.300 4.350 0.136 0.000 0.267 474 T C 1.718 175.853 174.700 -0.941 0.000 1.039 474 T CA 1.652 63.375 62.100 -0.628 0.000 1.142 474 T CB -0.302 68.215 68.868 -0.585 0.000 0.866 474 T HN 0.675 nan 8.240 nan 0.000 0.444 475 E N 0.866 120.690 120.200 -0.625 0.000 2.106 475 E HA 0.031 4.463 4.350 0.136 0.000 0.192 475 E C 2.187 178.617 176.600 -0.284 0.000 0.984 475 E CA 0.524 56.684 56.400 -0.400 0.000 0.806 475 E CB -0.326 29.468 29.700 0.156 0.000 0.750 475 E HN 0.386 nan 8.360 nan 0.000 0.458 476 L N 0.400 121.287 121.223 -0.559 0.000 2.081 476 L HA -0.265 4.157 4.340 0.136 0.000 0.212 476 L C 2.348 179.050 176.870 -0.281 0.000 1.080 476 L CA 0.827 55.345 54.840 -0.536 0.000 0.754 476 L CB -0.329 41.356 42.059 -0.623 0.000 0.893 476 L HN 0.344 nan 8.230 nan 0.000 0.433 477 C N -1.242 117.772 119.300 -0.476 0.000 2.464 477 C HA -0.085 4.456 4.460 0.136 0.000 0.278 477 C C 2.549 177.344 174.990 -0.326 0.000 1.375 477 C CA 0.042 58.677 59.018 -0.638 0.000 1.761 477 C CB -0.930 25.976 27.740 -1.390 0.000 1.944 477 C HN 0.449 nan 8.230 nan 0.000 0.509 478 F N -0.073 119.741 119.950 -0.227 0.000 2.269 478 F HA -0.146 4.460 4.527 0.130 0.000 0.301 478 F C 2.266 178.166 175.800 0.166 0.000 1.082 478 F CA 0.896 58.905 58.000 0.015 0.000 1.360 478 F CB -0.364 38.688 39.000 0.086 0.000 1.041 478 F HN 0.273 nan 8.300 nan 0.000 0.512 479 F N 1.230 121.289 119.950 0.182 0.000 2.163 479 F HA -0.024 4.584 4.527 0.135 0.000 0.297 479 F C 2.285 178.123 175.800 0.062 0.000 1.094 479 F CA 1.021 59.109 58.000 0.147 0.000 1.290 479 F CB -0.867 38.195 39.000 0.103 0.000 1.017 479 F HN -0.140 nan 8.300 nan 0.000 0.483 480 A N 0.582 123.227 122.820 -0.291 0.000 1.978 480 A HA -0.218 4.183 4.320 0.136 0.000 0.220 480 A C 1.625 179.053 177.584 -0.261 0.000 1.170 480 A CA 1.903 53.690 52.037 -0.416 0.000 0.636 480 A CB -1.179 17.666 19.000 -0.259 0.000 0.810 480 A HN 0.605 nan 8.150 nan 0.000 0.448 481 D N -2.546 117.809 120.400 -0.076 0.000 2.339 481 D HA 0.293 5.015 4.640 0.136 0.000 0.217 481 D C 1.119 177.395 176.300 -0.039 0.000 1.050 481 D CA 0.840 54.838 54.000 -0.002 0.000 0.856 481 D CB -0.547 40.354 40.800 0.168 0.000 0.922 481 D HN 0.782 nan 8.370 nan 0.000 0.518 482 G N -0.282 108.475 108.800 -0.072 0.000 2.159 482 G HA2 -0.356 3.685 3.960 0.136 0.000 0.256 482 G HA3 -0.356 3.685 3.960 0.136 0.000 0.256 482 G C 1.268 176.168 174.900 0.000 0.000 0.977 482 G CA 0.484 45.556 45.100 -0.047 0.000 0.652 482 G HN 0.321 nan 8.290 nan 0.000 0.531 483 S N -0.950 114.777 115.700 0.045 0.000 2.382 483 S HA 0.249 4.801 4.470 0.136 0.000 0.228 483 S C 0.710 175.203 174.600 -0.177 0.000 1.027 483 S CA 0.968 59.140 58.200 -0.047 0.000 0.991 483 S CB -0.091 63.111 63.200 0.003 0.000 0.823 483 S HN 0.440 nan 8.310 nan 0.000 0.469 484 F N 0.619 120.637 119.950 0.113 0.000 2.561 484 F HA 0.376 4.983 4.527 0.133 0.000 0.321 484 F C 0.759 176.689 175.800 0.217 0.000 1.065 484 F CA -1.130 56.957 58.000 0.145 0.000 0.934 484 F CB 1.268 40.385 39.000 0.196 0.000 1.215 484 F HN -0.124 nan 8.300 nan 0.000 0.471 485 D N 0.686 121.270 120.400 0.306 0.000 2.348 485 D HA 0.069 4.790 4.640 0.136 0.000 0.211 485 D C 0.039 176.545 176.300 0.343 0.000 0.998 485 D CA 0.860 55.031 54.000 0.286 0.000 0.873 485 D CB 0.248 41.143 40.800 0.159 0.000 0.925 485 D HN 0.426 nan 8.370 nan 0.000 0.524 486 C N -1.631 117.795 119.300 0.210 0.000 3.312 486 C HA 0.728 5.269 4.460 0.136 0.000 0.332 486 C C -1.443 173.423 174.990 -0.206 0.000 1.340 486 C CA -1.506 57.418 59.018 -0.156 0.000 1.265 486 C CB 0.753 28.414 27.740 -0.132 0.000 1.563 486 C HN 0.060 nan 8.230 nan 0.000 0.471 487 F N 1.737 121.346 119.950 -0.568 0.000 2.529 487 F HA 0.864 5.473 4.527 0.137 0.000 0.320 487 F C -1.299 174.314 175.800 -0.312 0.000 1.118 487 F CA -0.847 56.930 58.000 -0.373 0.000 0.915 487 F CB 1.278 40.085 39.000 -0.321 0.000 1.161 487 F HN 0.734 nan 8.300 nan 0.000 0.445 488 L N 5.788 126.542 121.223 -0.781 0.000 2.409 488 L HA 0.436 4.858 4.340 0.136 0.000 0.272 488 L C -1.451 175.019 176.870 -0.666 0.000 0.980 488 L CA -0.707 53.806 54.840 -0.544 0.000 0.826 488 L CB 1.991 43.816 42.059 -0.390 0.000 1.268 488 L HN 0.495 nan 8.230 nan 0.000 0.407 489 D N 4.224 124.397 120.400 -0.378 0.000 2.408 489 D HA 0.313 5.034 4.640 0.136 0.000 0.261 489 D C 0.179 176.401 176.300 -0.130 0.000 1.190 489 D CA -0.259 53.588 54.000 -0.255 0.000 0.910 489 D CB 1.407 42.091 40.800 -0.195 0.000 1.097 489 D HN 0.625 nan 8.370 nan 0.000 0.522 490 I N 0.082 120.586 120.570 -0.111 0.000 3.927 490 I HA 0.371 4.622 4.170 0.136 0.000 0.332 490 I C 0.144 176.256 176.117 -0.008 0.000 1.485 490 I CA -0.662 60.611 61.300 -0.043 0.000 1.131 490 I CB 0.135 38.123 38.000 -0.021 0.000 1.092 490 I HN -0.168 nan 8.210 nan 0.000 0.410 491 R N 2.562 123.047 120.500 -0.024 0.000 2.484 491 R HA 0.125 4.547 4.340 0.136 0.000 0.293 491 R C -1.448 174.865 176.300 0.022 0.000 1.023 491 R CA -1.013 55.098 56.100 0.018 0.000 1.037 491 R CB 0.109 30.411 30.300 0.003 0.000 0.951 491 R HN 0.108 nan 8.270 nan 0.000 0.418 492 P HA -0.161 nan 4.420 nan 0.000 0.216 492 P C 1.115 178.429 177.300 0.024 0.000 1.150 492 P CA 1.266 64.385 63.100 0.031 0.000 0.843 492 P CB 0.187 31.910 31.700 0.037 0.000 0.787 493 G N -1.032 107.785 108.800 0.028 0.000 2.776 493 G HA2 -0.154 3.888 3.960 0.136 0.000 0.209 493 G HA3 -0.154 3.888 3.960 0.136 0.000 0.209 493 G C 0.208 175.114 174.900 0.010 0.000 1.145 493 G CA -0.189 44.924 45.100 0.022 0.000 0.791 493 G HN 0.191 nan 8.290 nan 0.000 0.530 494 K N -0.706 119.695 120.400 0.002 0.000 4.838 494 K HA -0.183 4.218 4.320 0.136 0.000 0.300 494 K C 1.147 177.737 176.600 -0.017 0.000 0.861 494 K CA 0.164 56.444 56.287 -0.011 0.000 0.929 494 K CB -0.667 31.830 32.500 -0.005 0.000 1.772 494 K HN 0.317 nan 8.250 nan 0.000 0.422 495 M N 1.001 120.582 119.600 -0.032 0.000 2.414 495 M HA 0.030 4.591 4.480 0.136 0.000 0.251 495 M C 0.240 176.514 176.300 -0.044 0.000 1.116 495 M CA -0.242 55.041 55.300 -0.029 0.000 1.056 495 M CB 0.307 32.892 32.600 -0.025 0.000 1.388 495 M HN 0.327 nan 8.290 nan 0.000 0.487 496 L N 2.752 123.934 121.223 -0.068 0.000 2.477 496 L HA 0.110 4.531 4.340 0.136 0.000 0.272 496 L C 0.211 177.054 176.870 -0.045 0.000 1.157 496 L CA 0.512 55.305 54.840 -0.077 0.000 0.889 496 L CB 0.152 42.156 42.059 -0.092 0.000 1.158 496 L HN 0.081 nan 8.230 nan 0.000 0.473 497 R N 4.296 124.786 120.500 -0.017 0.000 2.536 497 R HA 0.194 4.615 4.340 0.136 0.000 0.279 497 R C 0.984 177.222 176.300 -0.103 0.000 1.001 497 R CA -0.818 55.286 56.100 0.006 0.000 1.027 497 R CB 0.727 31.147 30.300 0.200 0.000 1.096 497 R HN 0.675 nan 8.270 nan 0.000 0.502 498 I N 1.529 121.911 120.570 -0.314 0.000 2.423 498 I HA -0.263 3.988 4.170 0.136 0.000 0.254 498 I C 1.310 177.147 176.117 -0.467 0.000 1.151 498 I CA 1.430 62.480 61.300 -0.417 0.000 1.421 498 I CB -0.246 37.440 38.000 -0.523 0.000 1.079 498 I HN 0.534 nan 8.210 nan 0.000 0.431 499 Y N 0.017 120.202 120.300 -0.191 0.000 2.224 499 Y HA -0.190 4.441 4.550 0.135 0.000 0.289 499 Y C 2.182 177.983 175.900 -0.164 0.000 1.146 499 Y CA 1.311 59.292 58.100 -0.198 0.000 1.182 499 Y CB -0.802 37.575 38.460 -0.139 0.000 0.983 499 Y HN 0.176 nan 8.280 nan 0.000 0.524 500 D N -0.765 119.648 120.400 0.022 0.000 2.348 500 D HA 0.096 4.818 4.640 0.136 0.000 0.211 500 D C 1.859 178.089 176.300 -0.116 0.000 0.998 500 D CA 0.892 54.866 54.000 -0.044 0.000 0.873 500 D CB 0.093 40.867 40.800 -0.044 0.000 0.925 500 D HN 0.383 nan 8.370 nan 0.000 0.524 501 A N 0.547 123.287 122.820 -0.133 0.000 1.973 501 A HA 0.373 4.775 4.320 0.136 0.000 0.210 501 A C 2.183 179.686 177.584 -0.134 0.000 1.200 501 A CA 0.952 52.898 52.037 -0.151 0.000 0.707 501 A CB -0.322 18.605 19.000 -0.122 0.000 0.862 501 A HN 0.135 nan 8.150 nan 0.000 0.461 502 A N 0.617 123.345 122.820 -0.153 0.000 1.859 502 A HA 0.044 4.446 4.320 0.136 0.000 0.217 502 A C 2.518 180.088 177.584 -0.023 0.000 1.198 502 A CA 2.645 54.611 52.037 -0.118 0.000 0.629 502 A CB -1.259 17.559 19.000 -0.303 0.000 0.830 502 A HN 1.110 nan 8.150 nan 0.000 0.446 503 A N -0.837 121.958 122.820 -0.041 0.000 1.877 503 A HA 0.131 4.533 4.320 0.136 0.000 0.216 503 A C 2.502 180.098 177.584 0.020 0.000 1.186 503 A CA 2.085 54.143 52.037 0.035 0.000 0.620 503 A CB -1.560 17.455 19.000 0.026 0.000 0.822 503 A HN 0.885 nan 8.150 nan 0.000 0.443 504 G N -0.531 108.218 108.800 -0.085 0.000 2.469 504 G HA2 -0.173 3.869 3.960 0.136 0.000 0.219 504 G HA3 -0.173 3.869 3.960 0.136 0.000 0.219 504 G C 1.524 176.360 174.900 -0.107 0.000 1.150 504 G CA 1.369 46.372 45.100 -0.162 0.000 0.763 504 G HN 0.334 nan 8.290 nan 0.000 0.561 505 V N 0.206 120.082 119.914 -0.063 0.000 2.343 505 V HA -0.110 4.091 4.120 0.136 0.000 0.247 505 V C 2.315 178.451 176.094 0.069 0.000 1.051 505 V CA 1.783 64.084 62.300 0.002 0.000 1.036 505 V CB -0.586 31.250 31.823 0.021 0.000 0.654 505 V HN 0.378 nan 8.190 nan 0.000 0.451 506 F N 0.613 120.541 119.950 -0.037 0.000 2.102 506 F HA -0.174 4.433 4.527 0.133 0.000 0.298 506 F C 2.074 177.850 175.800 -0.039 0.000 1.105 506 F CA 1.674 59.664 58.000 -0.015 0.000 1.239 506 F CB -0.267 38.732 39.000 -0.001 0.000 0.991 506 F HN 0.065 nan 8.300 nan 0.000 0.474 507 I N 0.087 120.612 120.570 -0.075 0.000 2.315 507 I HA -0.277 3.974 4.170 0.136 0.000 0.248 507 I C 2.656 178.638 176.117 -0.226 0.000 1.117 507 I CA 1.146 62.325 61.300 -0.202 0.000 1.404 507 I CB -0.889 37.046 38.000 -0.109 0.000 1.071 507 I HN 0.223 nan 8.210 nan 0.000 0.419 508 A N 0.479 123.212 122.820 -0.144 0.000 1.902 508 A HA -0.225 4.177 4.320 0.136 0.000 0.217 508 A C 2.212 179.720 177.584 -0.127 0.000 1.181 508 A CA 1.680 53.646 52.037 -0.120 0.000 0.623 508 A CB -0.558 18.507 19.000 0.109 0.000 0.818 508 A HN 0.446 nan 8.150 nan 0.000 0.443 509 E N -0.219 119.913 120.200 -0.114 0.000 2.077 509 E HA -0.175 4.257 4.350 0.136 0.000 0.193 509 E C 1.914 178.393 176.600 -0.202 0.000 0.989 509 E CA 1.100 57.430 56.400 -0.117 0.000 0.800 509 E CB -0.121 29.526 29.700 -0.088 0.000 0.746 509 E HN 0.375 nan 8.360 nan 0.000 0.452 510 K N 0.377 120.574 120.400 -0.338 0.000 2.147 510 K HA -0.065 4.336 4.320 0.136 0.000 0.205 510 K C 1.925 178.369 176.600 -0.260 0.000 1.049 510 K CA 0.947 57.032 56.287 -0.336 0.000 0.936 510 K CB -0.097 32.126 32.500 -0.462 0.000 0.722 510 K HN 0.064 nan 8.250 nan 0.000 0.446 511 A N 0.028 122.692 122.820 -0.261 0.000 2.206 511 A HA 0.160 4.561 4.320 0.136 0.000 0.211 511 A C 1.424 178.883 177.584 -0.209 0.000 1.158 511 A CA 1.311 53.197 52.037 -0.251 0.000 0.761 511 A CB -0.150 18.680 19.000 -0.283 0.000 0.801 511 A HN 0.412 nan 8.150 nan 0.000 0.473 512 G N -2.385 106.316 108.800 -0.165 0.000 2.184 512 G HA2 0.005 4.046 3.960 0.136 0.000 0.206 512 G HA3 0.005 4.046 3.960 0.136 0.000 0.206 512 G C 0.672 175.536 174.900 -0.060 0.000 0.995 512 G CA 0.055 45.091 45.100 -0.108 0.000 0.651 512 G HN 1.331 nan 8.290 nan 0.000 0.511 513 G N 0.060 108.823 108.800 -0.061 0.000 2.503 513 G HA2 0.476 4.518 3.960 0.136 0.000 0.257 513 G HA3 0.476 4.518 3.960 0.136 0.000 0.257 513 G C -0.039 174.938 174.900 0.128 0.000 1.214 513 G CA 0.262 45.440 45.100 0.129 0.000 0.839 513 G HN 0.497 nan 8.290 nan 0.000 0.559 514 K N 0.911 121.401 120.400 0.149 0.000 2.253 514 K HA 0.456 4.858 4.320 0.136 0.000 0.277 514 K C -1.048 175.588 176.600 0.060 0.000 1.053 514 K CA -0.508 55.773 56.287 -0.010 0.000 0.892 514 K CB 1.109 33.470 32.500 -0.232 0.000 1.102 514 K HN 0.170 nan 8.250 nan 0.000 0.469 515 V N 4.545 124.490 119.914 0.051 0.000 2.349 515 V HA 0.286 4.487 4.120 0.136 0.000 0.284 515 V C -0.034 176.120 176.094 0.100 0.000 1.014 515 V CA -0.703 61.668 62.300 0.117 0.000 0.826 515 V CB 0.969 32.856 31.823 0.108 0.000 1.009 515 V HN 1.005 nan 8.190 nan 0.000 0.431 516 T N 0.562 115.226 114.554 0.183 0.000 2.858 516 T HA 0.745 5.177 4.350 0.136 0.000 0.285 516 T C -0.293 174.479 174.700 0.120 0.000 1.052 516 T CA -0.704 61.483 62.100 0.145 0.000 1.009 516 T CB 2.359 71.341 68.868 0.191 0.000 1.241 516 T HN 0.485 nan 8.240 nan 0.000 0.542 517 E N -0.583 119.668 120.200 0.085 0.000 2.421 517 E HA 0.305 4.736 4.350 0.136 0.000 0.253 517 E C 1.073 177.707 176.600 0.057 0.000 1.277 517 E CA -0.573 55.861 56.400 0.058 0.000 0.968 517 E CB 0.122 29.846 29.700 0.041 0.000 1.040 517 E HN 0.496 nan 8.360 nan 0.000 0.512 518 L N 1.170 122.414 121.223 0.034 0.000 2.013 518 L HA -0.175 4.247 4.340 0.136 0.000 0.212 518 L C 1.616 178.507 176.870 0.035 0.000 1.073 518 L CA 1.951 56.806 54.840 0.024 0.000 0.753 518 L CB -0.822 41.248 42.059 0.018 0.000 0.890 518 L HN 0.684 nan 8.230 nan 0.000 0.432 519 D N -0.993 119.432 120.400 0.041 0.000 2.378 519 D HA -0.026 4.695 4.640 0.136 0.000 0.222 519 D C 1.687 178.026 176.300 0.064 0.000 0.980 519 D CA 0.974 55.001 54.000 0.044 0.000 0.907 519 D CB 0.009 40.831 40.800 0.036 0.000 0.899 519 D HN 0.487 nan 8.370 nan 0.000 0.527 520 G N 0.402 109.258 108.800 0.093 0.000 2.176 520 G HA2 -0.283 3.758 3.960 0.136 0.000 0.253 520 G HA3 -0.283 3.758 3.960 0.136 0.000 0.253 520 G C 0.396 175.352 174.900 0.092 0.000 0.979 520 G CA 0.344 45.529 45.100 0.142 0.000 0.641 520 G HN 0.375 nan 8.290 nan 0.000 0.530 521 E N 1.264 121.504 120.200 0.065 0.000 2.438 521 E HA 0.496 4.927 4.350 0.136 0.000 0.261 521 E C 0.680 177.307 176.600 0.045 0.000 1.103 521 E CA 0.290 56.717 56.400 0.046 0.000 0.959 521 E CB 0.461 30.183 29.700 0.037 0.000 0.958 521 E HN 0.330 nan 8.360 nan 0.000 0.447 522 S N 2.848 118.568 115.700 0.034 0.000 2.537 522 S HA 0.209 4.761 4.470 0.136 0.000 0.275 522 S C 1.118 175.740 174.600 0.036 0.000 1.272 522 S CA -0.595 57.625 58.200 0.033 0.000 1.050 522 S CB 0.506 63.722 63.200 0.027 0.000 0.961 522 S HN 0.416 nan 8.310 nan 0.000 0.496 523 L N 2.221 123.471 121.223 0.044 0.000 2.610 523 L HA 0.098 4.519 4.340 0.136 0.000 0.232 523 L C 2.383 179.282 176.870 0.049 0.000 1.149 523 L CA 0.199 55.066 54.840 0.045 0.000 0.872 523 L CB -1.185 40.905 42.059 0.052 0.000 0.992 523 L HN 0.906 nan 8.230 nan 0.000 0.447 524 G N 1.012 109.840 108.800 0.047 0.000 2.469 524 G HA2 -0.308 3.733 3.960 0.136 0.000 0.219 524 G HA3 -0.308 3.733 3.960 0.136 0.000 0.219 524 G C 1.265 176.179 174.900 0.022 0.000 1.150 524 G CA 0.944 46.070 45.100 0.043 0.000 0.763 524 G HN 0.390 nan 8.290 nan 0.000 0.561 525 N N 0.242 118.950 118.700 0.015 0.000 2.515 525 N HA 0.059 4.881 4.740 0.136 0.000 0.185 525 N C 0.443 175.953 175.510 -0.001 0.000 1.109 525 N CA 0.214 53.263 53.050 -0.002 0.000 0.903 525 N CB 0.159 38.645 38.487 -0.001 0.000 0.969 525 N HN 0.117 nan 8.380 nan 0.000 0.450 526 K N 1.348 121.758 120.400 0.017 0.000 2.484 526 K HA -0.027 4.374 4.320 0.136 0.000 0.280 526 K C 0.237 176.863 176.600 0.043 0.000 1.013 526 K CA 0.355 56.656 56.287 0.023 0.000 1.029 526 K CB 0.601 33.118 32.500 0.029 0.000 0.902 526 K HN 0.063 nan 8.250 nan 0.000 0.481 527 K N 1.709 122.127 120.400 0.030 0.000 2.156 527 K HA 0.256 4.658 4.320 0.136 0.000 0.250 527 K C -0.373 176.323 176.600 0.159 0.000 0.955 527 K CA -0.400 55.909 56.287 0.036 0.000 0.855 527 K CB 0.662 33.144 32.500 -0.030 0.000 1.101 527 K HN 0.419 nan 8.250 nan 0.000 0.434 528 F N 3.050 122.874 119.950 -0.209 0.000 2.783 528 F HA 0.071 4.680 4.527 0.137 0.000 0.338 528 F C 0.183 175.885 175.800 -0.165 0.000 1.178 528 F CA -0.836 57.036 58.000 -0.212 0.000 1.343 528 F CB -0.258 38.642 39.000 -0.166 0.000 1.496 528 F HN 0.595 nan 8.300 nan 0.000 0.583 529 D N -0.787 119.610 120.400 -0.005 0.000 2.392 529 D HA 0.210 4.932 4.640 0.136 0.000 0.246 529 D C 1.025 177.325 176.300 -0.001 0.000 1.013 529 D CA -0.836 53.172 54.000 0.012 0.000 0.993 529 D CB 1.133 41.937 40.800 0.006 0.000 1.219 529 D HN 0.118 nan 8.370 nan 0.000 0.538 530 M N -0.315 119.339 119.600 0.090 0.000 2.279 530 M HA -0.076 4.486 4.480 0.136 0.000 0.264 530 M C 1.186 177.552 176.300 0.110 0.000 1.062 530 M CA 1.717 57.116 55.300 0.165 0.000 1.099 530 M CB -0.069 32.611 32.600 0.132 0.000 1.394 530 M HN 0.451 nan 8.290 nan 0.000 0.426 531 Q N 0.077 119.906 119.800 0.048 0.000 2.179 531 Q HA 0.218 4.639 4.340 0.136 0.000 0.213 531 Q C -0.503 175.499 176.000 0.003 0.000 0.833 531 Q CA -0.025 55.797 55.803 0.032 0.000 0.990 531 Q CB 0.203 28.957 28.738 0.027 0.000 1.132 531 Q HN 0.404 nan 8.270 nan 0.000 0.493 532 E N 0.895 121.078 120.200 -0.028 0.000 2.436 532 E HA 0.071 4.502 4.350 0.136 0.000 0.262 532 E C -0.590 175.984 176.600 -0.043 0.000 1.063 532 E CA 0.437 56.809 56.400 -0.047 0.000 0.944 532 E CB 0.476 30.125 29.700 -0.086 0.000 0.950 532 E HN -0.046 nan 8.360 nan 0.000 0.444 533 R N 2.699 123.180 120.500 -0.033 0.000 2.698 533 R HA 0.537 4.958 4.340 0.136 0.000 0.275 533 R C -1.194 175.090 176.300 -0.027 0.000 1.001 533 R CA -0.937 55.147 56.100 -0.027 0.000 0.896 533 R CB 0.928 31.220 30.300 -0.013 0.000 1.218 533 R HN 0.417 nan 8.270 nan 0.000 0.462 534 L N 1.276 122.482 121.223 -0.030 0.000 2.431 534 L HA 0.478 4.900 4.340 0.136 0.000 0.266 534 L C -0.411 176.447 176.870 -0.020 0.000 0.978 534 L CA -0.538 54.289 54.840 -0.021 0.000 0.822 534 L CB 1.984 44.027 42.059 -0.027 0.000 1.310 534 L HN 0.491 nan 8.230 nan 0.000 0.409 535 N N 2.246 120.941 118.700 -0.008 0.000 2.456 535 N HA 0.795 5.617 4.740 0.136 0.000 0.296 535 N C -1.225 174.294 175.510 0.015 0.000 1.102 535 N CA -0.519 52.527 53.050 -0.008 0.000 0.924 535 N CB 1.803 40.286 38.487 -0.006 0.000 1.186 535 N HN 0.440 nan 8.380 nan 0.000 0.492 536 I N 1.425 122.011 120.570 0.026 0.000 2.533 536 I HA 0.360 4.611 4.170 0.136 0.000 0.290 536 I C -1.060 175.079 176.117 0.036 0.000 1.056 536 I CA -0.969 60.374 61.300 0.071 0.000 1.057 536 I CB 2.099 40.204 38.000 0.175 0.000 1.240 536 I HN 0.119 nan 8.210 nan 0.000 0.423 537 V N 5.050 124.988 119.914 0.040 0.000 2.376 537 V HA 0.748 4.949 4.120 0.136 0.000 0.287 537 V C -0.129 175.982 176.094 0.028 0.000 1.015 537 V CA -0.359 61.917 62.300 -0.040 0.000 0.834 537 V CB 1.462 33.206 31.823 -0.132 0.000 1.001 537 V HN 0.827 nan 8.190 nan 0.000 0.428 538 A N 4.246 127.014 122.820 -0.088 0.000 2.398 538 A HA 1.040 5.442 4.320 0.136 0.000 0.301 538 A C -0.382 176.934 177.584 -0.447 0.000 1.041 538 A CA 0.084 52.022 52.037 -0.165 0.000 0.711 538 A CB 1.845 20.666 19.000 -0.298 0.000 1.240 538 A HN 1.667 nan 8.150 nan 0.000 0.420 539 A N 2.153 124.966 122.820 -0.013 0.000 2.566 539 A HA 0.666 5.068 4.320 0.136 0.000 0.290 539 A C -0.386 177.483 177.584 0.475 0.000 1.071 539 A CA -0.333 51.850 52.037 0.243 0.000 0.658 539 A CB 0.259 19.350 19.000 0.152 0.000 1.285 539 A HN 1.813 nan 8.150 nan 0.000 0.427 540 N N 0.234 119.169 118.700 0.392 0.000 2.231 540 N HA 0.139 4.960 4.740 0.136 0.000 0.223 540 N C 0.399 176.023 175.510 0.190 0.000 1.329 540 N CA 0.704 53.891 53.050 0.229 0.000 0.889 540 N CB 0.075 38.650 38.487 0.147 0.000 1.125 540 N HN 0.701 nan 8.380 nan 0.000 0.447 541 E N -0.724 119.545 120.200 0.114 0.000 2.274 541 E HA -0.119 4.313 4.350 0.136 0.000 0.194 541 E C 1.140 177.803 176.600 0.105 0.000 0.996 541 E CA 0.780 57.230 56.400 0.084 0.000 0.840 541 E CB -0.116 29.605 29.700 0.036 0.000 0.772 541 E HN 0.564 nan 8.360 nan 0.000 0.491 542 K N 0.432 120.893 120.400 0.102 0.000 2.076 542 K HA -0.059 4.343 4.320 0.136 0.000 0.204 542 K C 2.005 178.673 176.600 0.114 0.000 1.051 542 K CA 0.586 56.929 56.287 0.093 0.000 0.949 542 K CB 0.013 32.558 32.500 0.076 0.000 0.726 542 K HN 0.020 nan 8.250 nan 0.000 0.443 543 L N 0.635 121.941 121.223 0.138 0.000 2.209 543 L HA -0.076 4.345 4.340 0.136 0.000 0.207 543 L C 2.190 179.144 176.870 0.140 0.000 1.094 543 L CA 1.621 56.542 54.840 0.136 0.000 0.790 543 L CB -0.598 41.550 42.059 0.149 0.000 0.932 543 L HN 0.290 nan 8.230 nan 0.000 0.447 544 H N 1.020 120.138 119.070 0.080 0.000 2.321 544 H HA -0.101 4.536 4.556 0.135 0.000 0.295 544 H C -0.770 174.592 175.328 0.056 0.000 1.102 544 H CA 2.445 58.532 56.048 0.064 0.000 1.266 544 H CB -0.916 28.885 29.762 0.064 0.000 1.363 544 H HN 0.297 nan 8.280 nan 0.000 0.492 545 P HA -0.079 nan 4.420 nan 0.000 0.219 545 P C 1.499 178.836 177.300 0.062 0.000 1.150 545 P CA 1.369 64.551 63.100 0.137 0.000 0.814 545 P CB -0.038 31.735 31.700 0.122 0.000 0.787 546 K N -0.159 120.277 120.400 0.060 0.000 2.057 546 K HA -0.049 4.353 4.320 0.136 0.000 0.207 546 K C 2.279 178.894 176.600 0.026 0.000 1.049 546 K CA 1.093 57.406 56.287 0.043 0.000 0.931 546 K CB -0.609 31.925 32.500 0.056 0.000 0.714 546 K HN 0.127 nan 8.250 nan 0.000 0.440 547 L N 0.746 121.972 121.223 0.006 0.000 2.083 547 L HA -0.204 4.218 4.340 0.136 0.000 0.209 547 L C 2.168 179.022 176.870 -0.027 0.000 1.083 547 L CA 1.067 55.903 54.840 -0.006 0.000 0.752 547 L CB -0.509 41.513 42.059 -0.062 0.000 0.899 547 L HN 0.169 nan 8.230 nan 0.000 0.433 548 L N -0.625 120.561 121.223 -0.062 0.000 2.141 548 L HA -0.150 4.272 4.340 0.136 0.000 0.209 548 L C 2.513 179.389 176.870 0.009 0.000 1.094 548 L CA 1.096 55.919 54.840 -0.029 0.000 0.763 548 L CB -0.557 41.498 42.059 -0.006 0.000 0.908 548 L HN 0.268 nan 8.230 nan 0.000 0.437 549 E N 0.275 120.485 120.200 0.016 0.000 2.152 549 E HA -0.207 4.224 4.350 0.136 0.000 0.192 549 E C 2.151 178.760 176.600 0.015 0.000 0.983 549 E CA 0.978 57.388 56.400 0.017 0.000 0.818 549 E CB -0.195 29.516 29.700 0.017 0.000 0.758 549 E HN 0.347 nan 8.360 nan 0.000 0.467 550 L N 1.840 123.077 121.223 0.023 0.000 2.017 550 L HA -0.108 4.313 4.340 0.136 0.000 0.208 550 L C 2.186 179.091 176.870 0.059 0.000 1.073 550 L CA 1.595 56.454 54.840 0.032 0.000 0.745 550 L CB -0.356 41.734 42.059 0.052 0.000 0.894 550 L HN 0.174 nan 8.230 nan 0.000 0.432 551 I N -3.395 117.226 120.570 0.086 0.000 3.684 551 I HA 0.128 4.379 4.170 0.136 0.000 0.304 551 I C 1.291 177.440 176.117 0.053 0.000 1.278 551 I CA -0.008 61.355 61.300 0.105 0.000 1.272 551 I CB -0.678 37.392 38.000 0.116 0.000 1.029 551 I HN -0.009 nan 8.210 nan 0.000 0.458 552 K N 0.000 120.419 120.400 0.031 0.000 2.780 552 K HA 0.000 4.401 4.320 0.136 0.000 0.191 552 K CA 0.000 56.299 56.287 0.020 0.000 0.838 552 K CB 0.000 32.509 32.500 0.014 0.000 1.064 552 K HN 0.000 nan 8.250 nan 0.000 0.543