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 1lby_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 0.000 176.280 176.300 -0.033 0.000 1.140 301 M CA 0.000 55.315 55.300 0.025 0.000 0.988 301 M CB 0.000 32.670 32.600 0.117 0.000 1.302 302 D N 2.324 122.703 120.400 -0.036 0.000 2.228 302 D HA 0.332 4.991 4.640 0.032 0.000 0.247 302 D C 0.406 176.728 176.300 0.036 0.000 0.995 302 D CA 0.022 54.002 54.000 -0.032 0.000 0.903 302 D CB 1.795 42.573 40.800 -0.037 0.000 1.205 302 D HN 0.826 nan 8.370 nan 0.000 0.459 303 E N 0.929 121.210 120.200 0.135 0.000 2.147 303 E HA -0.269 4.100 4.350 0.032 0.000 0.199 303 E C 1.661 178.194 176.600 -0.110 0.000 1.005 303 E CA 1.071 57.572 56.400 0.168 0.000 0.810 303 E CB 0.188 30.070 29.700 0.305 0.000 0.736 303 E HN 0.330 nan 8.360 nan 0.000 0.460 304 R N 0.664 121.113 120.500 -0.083 0.000 2.153 304 R HA -0.109 4.250 4.340 0.032 0.000 0.218 304 R C 1.486 177.645 176.300 -0.234 0.000 1.072 304 R CA 1.203 57.216 56.100 -0.145 0.000 0.990 304 R CB 0.231 30.486 30.300 -0.075 0.000 0.889 304 R HN 0.074 nan 8.270 nan 0.000 0.452 305 D N 0.630 120.900 120.400 -0.216 0.000 2.091 305 D HA -0.100 4.559 4.640 0.032 0.000 0.199 305 D C 1.805 177.846 176.300 -0.432 0.000 0.980 305 D CA 1.560 55.419 54.000 -0.235 0.000 0.831 305 D CB -0.349 40.370 40.800 -0.136 0.000 0.987 305 D HN 0.338 nan 8.370 nan 0.000 0.460 306 A N 1.223 123.638 122.820 -0.675 0.000 1.917 306 A HA -0.196 4.143 4.320 0.032 0.000 0.219 306 A C 2.243 178.958 177.584 -1.448 0.000 1.182 306 A CA 1.406 52.603 52.037 -1.400 0.000 0.633 306 A CB -0.824 16.888 19.000 -2.146 0.000 0.819 306 A HN 0.273 nan 8.150 nan 0.000 0.448 307 L N -0.048 120.361 121.223 -1.357 0.000 2.093 307 L HA -0.118 4.242 4.340 0.032 0.000 0.208 307 L C 2.483 179.042 176.870 -0.519 0.000 1.085 307 L CA 2.480 56.801 54.840 -0.864 0.000 0.755 307 L CB -0.460 41.270 42.059 -0.550 0.000 0.904 307 L HN 0.503 nan 8.230 nan 0.000 0.435 308 R N -0.245 120.007 120.500 -0.413 0.000 2.092 308 R HA -0.130 4.229 4.340 0.032 0.000 0.231 308 R C 2.077 178.223 176.300 -0.257 0.000 1.119 308 R CA 1.580 57.517 56.100 -0.272 0.000 0.970 308 R CB -0.291 29.889 30.300 -0.200 0.000 0.864 308 R HN 0.369 nan 8.270 nan 0.000 0.440 309 I N 1.633 122.039 120.570 -0.274 0.000 2.099 309 I HA -0.250 3.939 4.170 0.032 0.000 0.239 309 I C 2.323 178.312 176.117 -0.213 0.000 1.066 309 I CA 1.539 62.731 61.300 -0.179 0.000 1.324 309 I CB -1.441 36.509 38.000 -0.084 0.000 1.037 309 I HN 0.197 nan 8.210 nan 0.000 0.401 310 S N 0.639 116.141 115.700 -0.329 0.000 2.374 310 S HA -0.214 4.275 4.470 0.032 0.000 0.227 310 S C 2.031 176.245 174.600 -0.642 0.000 1.037 310 S CA 1.337 59.197 58.200 -0.567 0.000 1.024 310 S CB -0.355 62.239 63.200 -1.009 0.000 0.861 310 S HN 0.415 nan 8.310 nan 0.000 0.456 311 R N 0.978 121.185 120.500 -0.488 0.000 2.066 311 R HA -0.045 4.314 4.340 0.032 0.000 0.232 311 R C 2.404 178.584 176.300 -0.200 0.000 1.131 311 R CA 1.293 57.234 56.100 -0.265 0.000 0.955 311 R CB -0.363 29.843 30.300 -0.158 0.000 0.851 311 R HN 0.551 nan 8.270 nan 0.000 0.432 312 E N 0.749 120.846 120.200 -0.172 0.000 2.049 312 E HA -0.235 4.134 4.350 0.032 0.000 0.198 312 E C 2.066 178.597 176.600 -0.116 0.000 1.007 312 E CA 1.521 57.848 56.400 -0.122 0.000 0.809 312 E CB -0.264 29.376 29.700 -0.100 0.000 0.749 312 E HN 0.324 nan 8.360 nan 0.000 0.450 313 I N 1.068 121.563 120.570 -0.125 0.000 2.226 313 I HA -0.275 3.914 4.170 0.032 0.000 0.245 313 I C 2.598 178.663 176.117 -0.086 0.000 1.100 313 I CA 0.955 62.202 61.300 -0.088 0.000 1.374 313 I CB -0.351 37.604 38.000 -0.075 0.000 1.057 313 I HN 0.093 nan 8.210 nan 0.000 0.413 314 A N 0.908 123.642 122.820 -0.144 0.000 1.908 314 A HA -0.168 4.171 4.320 0.032 0.000 0.218 314 A C 2.432 179.874 177.584 -0.236 0.000 1.181 314 A CA 2.098 53.996 52.037 -0.231 0.000 0.627 314 A CB -1.467 17.209 19.000 -0.540 0.000 0.818 314 A HN 0.474 nan 8.150 nan 0.000 0.445 315 G N -0.882 107.795 108.800 -0.205 0.000 2.402 315 G HA2 -0.137 3.842 3.960 0.032 0.000 0.216 315 G HA3 -0.137 3.842 3.960 0.032 0.000 0.216 315 G C 1.433 176.309 174.900 -0.040 0.000 1.162 315 G CA 0.960 45.995 45.100 -0.107 0.000 0.777 315 G HN 0.427 nan 8.290 nan 0.000 0.539 316 E N 0.416 120.590 120.200 -0.043 0.000 2.072 316 E HA -0.056 4.314 4.350 0.032 0.000 0.191 316 E C 2.856 179.459 176.600 0.004 0.000 0.985 316 E CA 0.557 56.946 56.400 -0.018 0.000 0.801 316 E CB -0.594 29.090 29.700 -0.026 0.000 0.750 316 E HN 0.281 nan 8.360 nan 0.000 0.452 317 V N 1.323 121.242 119.914 0.007 0.000 2.667 317 V HA -0.141 3.998 4.120 0.032 0.000 0.252 317 V C 2.477 178.624 176.094 0.088 0.000 1.065 317 V CA 1.192 63.519 62.300 0.046 0.000 1.083 317 V CB -0.377 31.480 31.823 0.056 0.000 0.692 317 V HN 0.152 nan 8.190 nan 0.000 0.468 318 R N 0.994 121.549 120.500 0.092 0.000 2.093 318 R HA -0.139 4.220 4.340 0.032 0.000 0.224 318 R C 2.450 178.815 176.300 0.109 0.000 1.101 318 R CA 1.682 57.872 56.100 0.150 0.000 0.979 318 R CB -0.127 30.292 30.300 0.198 0.000 0.877 318 R HN 0.711 nan 8.270 nan 0.000 0.441 319 K N -0.074 120.367 120.400 0.068 0.000 2.026 319 K HA -0.048 4.291 4.320 0.032 0.000 0.208 319 K C 2.011 178.642 176.600 0.052 0.000 1.048 319 K CA 1.653 57.972 56.287 0.054 0.000 0.929 319 K CB -0.439 32.080 32.500 0.033 0.000 0.713 319 K HN 0.045 nan 8.250 nan 0.000 0.439 320 A N 1.878 124.726 122.820 0.046 0.000 1.892 320 A HA -0.152 4.187 4.320 0.032 0.000 0.218 320 A C 2.268 179.880 177.584 0.047 0.000 1.188 320 A CA 1.839 53.898 52.037 0.037 0.000 0.631 320 A CB -0.588 18.429 19.000 0.029 0.000 0.822 320 A HN 0.394 nan 8.150 nan 0.000 0.447 321 I N -0.462 120.152 120.570 0.073 0.000 2.233 321 I HA -0.154 4.035 4.170 0.032 0.000 0.243 321 I C 2.925 179.094 176.117 0.086 0.000 1.093 321 I CA 1.355 62.704 61.300 0.082 0.000 1.380 321 I CB -1.643 36.442 38.000 0.142 0.000 1.067 321 I HN 0.356 nan 8.210 nan 0.000 0.413 322 A N 0.901 123.782 122.820 0.102 0.000 2.076 322 A HA -0.173 4.166 4.320 0.032 0.000 0.220 322 A C 2.255 179.876 177.584 0.062 0.000 1.160 322 A CA 1.925 54.018 52.037 0.093 0.000 0.653 322 A CB -0.642 18.412 19.000 0.090 0.000 0.801 322 A HN 0.550 nan 8.150 nan 0.000 0.455 323 S N -1.370 114.358 115.700 0.048 0.000 2.597 323 S HA 0.435 4.924 4.470 0.032 0.000 0.224 323 S C 0.388 175.002 174.600 0.023 0.000 0.955 323 S CA -0.473 57.746 58.200 0.033 0.000 0.933 323 S CB -0.433 62.783 63.200 0.027 0.000 0.788 323 S HN 0.411 nan 8.310 nan 0.000 0.488 324 M N 2.449 122.063 119.600 0.023 0.000 2.268 324 M HA 0.504 5.003 4.480 0.032 0.000 0.344 324 M C -2.749 173.555 176.300 0.006 0.000 1.106 324 M CA -2.254 53.051 55.300 0.009 0.000 1.010 324 M CB 1.282 33.882 32.600 0.000 0.000 1.649 324 M HN -0.089 nan 8.290 nan 0.000 0.443 325 P HA 0.103 nan 4.420 nan 0.000 0.270 325 P C 0.552 177.844 177.300 -0.014 0.000 1.223 325 P CA -0.281 62.818 63.100 -0.002 0.000 0.785 325 P CB 0.636 32.334 31.700 -0.003 0.000 0.923 326 L N 0.702 121.915 121.223 -0.017 0.000 2.079 326 L HA -0.199 4.160 4.340 0.032 0.000 0.210 326 L C 2.633 179.480 176.870 -0.040 0.000 1.081 326 L CA 1.531 56.349 54.840 -0.036 0.000 0.752 326 L CB -0.568 41.468 42.059 -0.038 0.000 0.896 326 L HN 0.501 nan 8.230 nan 0.000 0.433 327 R N 0.426 120.910 120.500 -0.027 0.000 2.112 327 R HA -0.232 4.127 4.340 0.032 0.000 0.242 327 R C 2.100 178.386 176.300 -0.023 0.000 1.137 327 R CA 1.937 58.023 56.100 -0.023 0.000 0.944 327 R CB 0.010 30.301 30.300 -0.015 0.000 0.857 327 R HN 0.197 nan 8.270 nan 0.000 0.435 328 E N -0.164 120.024 120.200 -0.020 0.000 2.216 328 E HA -0.043 4.326 4.350 0.032 0.000 0.192 328 E C 2.018 178.603 176.600 -0.024 0.000 0.988 328 E CA 0.771 57.160 56.400 -0.018 0.000 0.834 328 E CB -0.004 29.689 29.700 -0.012 0.000 0.772 328 E HN 0.343 nan 8.360 nan 0.000 0.479 329 R N -0.128 120.351 120.500 -0.034 0.000 2.061 329 R HA 0.006 4.365 4.340 0.032 0.000 0.230 329 R C 2.135 178.405 176.300 -0.050 0.000 1.140 329 R CA 1.194 57.265 56.100 -0.048 0.000 0.940 329 R CB -0.726 29.532 30.300 -0.070 0.000 0.839 329 R HN 0.046 nan 8.270 nan 0.000 0.429 330 V N 2.275 122.156 119.914 -0.056 0.000 3.383 330 V HA -0.067 4.072 4.120 0.032 0.000 0.272 330 V C 0.237 176.313 176.094 -0.030 0.000 1.181 330 V CA 0.876 63.143 62.300 -0.054 0.000 1.171 330 V CB -0.591 31.189 31.823 -0.072 0.000 0.800 330 V HN 0.150 nan 8.190 nan 0.000 0.515 331 K N 2.012 122.397 120.400 -0.024 0.000 2.378 331 K HA 0.100 4.439 4.320 0.032 0.000 0.288 331 K C -0.228 176.367 176.600 -0.009 0.000 1.057 331 K CA -0.293 55.985 56.287 -0.014 0.000 0.971 331 K CB 0.256 32.748 32.500 -0.014 0.000 0.975 331 K HN 0.313 nan 8.250 nan 0.000 0.475 332 D N 1.906 122.305 120.400 -0.003 0.000 2.525 332 D HA -0.056 4.603 4.640 0.032 0.000 0.235 332 D C 1.009 177.308 176.300 -0.002 0.000 1.137 332 D CA 0.288 54.289 54.000 0.001 0.000 0.868 332 D CB 0.976 41.780 40.800 0.007 0.000 1.180 332 D HN 0.338 nan 8.370 nan 0.000 0.465 333 V N -0.201 119.711 119.914 -0.004 0.000 3.451 333 V HA 0.603 4.742 4.120 0.032 0.000 0.288 333 V C 0.634 176.725 176.094 -0.005 0.000 1.502 333 V CA 0.570 62.867 62.300 -0.005 0.000 1.026 333 V CB 0.404 32.222 31.823 -0.009 0.000 0.840 333 V HN 0.626 nan 8.190 nan 0.000 0.437 334 G N 0.387 109.186 108.800 -0.003 0.000 2.321 334 G HA2 0.466 4.445 3.960 0.032 0.000 0.296 334 G HA3 0.466 4.445 3.960 0.032 0.000 0.296 334 G C -1.572 173.328 174.900 0.000 0.000 1.287 334 G CA -0.371 44.727 45.100 -0.002 0.000 0.846 334 G HN 0.311 nan 8.290 nan 0.000 0.508 335 M N 1.769 121.369 119.600 0.001 0.000 2.080 335 M HA 0.631 5.130 4.480 0.032 0.000 0.350 335 M C 0.719 177.018 176.300 -0.001 0.000 1.173 335 M CA 0.050 55.352 55.300 0.004 0.000 1.052 335 M CB 0.660 33.263 32.600 0.006 0.000 1.577 335 M HN 0.947 nan 8.290 nan 0.000 0.455 336 G N 3.743 112.543 108.800 -0.001 0.000 2.636 336 G HA2 0.194 4.173 3.960 0.032 0.000 0.246 336 G HA3 0.194 4.173 3.960 0.032 0.000 0.246 336 G C 0.345 175.244 174.900 -0.001 0.000 1.216 336 G CA -0.671 44.423 45.100 -0.010 0.000 0.854 336 G HN 0.807 nan 8.290 nan 0.000 0.572 337 K N 0.594 120.989 120.400 -0.008 0.000 2.365 337 K HA -0.062 4.278 4.320 0.032 0.000 0.199 337 K C 1.558 178.177 176.600 0.031 0.000 1.045 337 K CA 0.951 57.243 56.287 0.009 0.000 0.962 337 K CB 0.026 32.529 32.500 0.005 0.000 0.759 337 K HN 0.725 nan 8.250 nan 0.000 0.469 338 D N 0.232 120.656 120.400 0.040 0.000 2.352 338 D HA -0.025 4.634 4.640 0.032 0.000 0.232 338 D C 1.031 177.366 176.300 0.058 0.000 1.055 338 D CA 0.802 54.852 54.000 0.084 0.000 0.891 338 D CB -0.145 40.750 40.800 0.158 0.000 0.897 338 D HN 0.258 nan 8.370 nan 0.000 0.529 339 G N 0.082 108.904 108.800 0.037 0.000 2.141 339 G HA2 -0.227 3.752 3.960 0.032 0.000 0.242 339 G HA3 -0.227 3.752 3.960 0.032 0.000 0.242 339 G C 0.335 175.252 174.900 0.029 0.000 0.982 339 G CA 0.469 45.587 45.100 0.030 0.000 0.662 339 G HN 0.782 nan 8.290 nan 0.000 0.527 340 T N -1.718 112.854 114.554 0.031 0.000 2.916 340 T HA 0.789 5.158 4.350 0.032 0.000 0.292 340 T C -3.103 171.611 174.700 0.023 0.000 1.064 340 T CA -1.762 60.356 62.100 0.030 0.000 1.011 340 T CB 3.308 72.199 68.868 0.040 0.000 1.152 340 T HN 0.097 nan 8.240 nan 0.000 0.510 341 P HA 0.224 nan 4.420 nan 0.000 0.276 341 P C -0.416 176.891 177.300 0.013 0.000 1.230 341 P CA -0.116 62.995 63.100 0.018 0.000 0.776 341 P CB 0.243 31.958 31.700 0.024 0.000 0.888 342 T N 4.094 118.649 114.554 0.002 0.000 2.794 342 T HA 0.181 4.550 4.350 0.032 0.000 0.296 342 T C 0.514 175.211 174.700 -0.004 0.000 0.949 342 T CA -0.267 61.829 62.100 -0.007 0.000 1.101 342 T CB 0.408 69.265 68.868 -0.017 0.000 0.905 342 T HN 0.250 nan 8.240 nan 0.000 0.516 343 K N 1.503 121.900 120.400 -0.006 0.000 2.106 343 K HA 0.553 4.892 4.320 0.032 0.000 0.246 343 K C 1.411 178.000 176.600 -0.018 0.000 0.987 343 K CA -0.729 55.552 56.287 -0.010 0.000 0.904 343 K CB 1.054 33.547 32.500 -0.011 0.000 1.071 343 K HN 0.545 nan 8.250 nan 0.000 0.453 344 A N 1.222 124.030 122.820 -0.019 0.000 1.972 344 A HA -0.173 4.166 4.320 0.032 0.000 0.219 344 A C 2.109 179.679 177.584 -0.023 0.000 1.169 344 A CA 2.165 54.190 52.037 -0.020 0.000 0.635 344 A CB -0.708 18.281 19.000 -0.018 0.000 0.810 344 A HN 0.800 nan 8.150 nan 0.000 0.446 345 A N -0.100 122.700 122.820 -0.033 0.000 1.972 345 A HA -0.179 4.160 4.320 0.032 0.000 0.219 345 A C 1.734 179.300 177.584 -0.031 0.000 1.169 345 A CA 1.848 53.861 52.037 -0.040 0.000 0.635 345 A CB -0.454 18.500 19.000 -0.077 0.000 0.810 345 A HN 0.479 nan 8.150 nan 0.000 0.446 346 D N -0.877 119.506 120.400 -0.029 0.000 2.103 346 D HA -0.076 4.583 4.640 0.032 0.000 0.199 346 D C 2.172 178.455 176.300 -0.030 0.000 0.978 346 D CA 1.184 55.167 54.000 -0.028 0.000 0.829 346 D CB -0.171 40.613 40.800 -0.028 0.000 0.981 346 D HN 0.308 nan 8.370 nan 0.000 0.464 347 R N 0.258 120.741 120.500 -0.027 0.000 2.100 347 R HA 0.027 4.386 4.340 0.032 0.000 0.220 347 R C 2.272 178.559 176.300 -0.022 0.000 1.091 347 R CA 0.222 56.305 56.100 -0.028 0.000 0.986 347 R CB -0.432 29.853 30.300 -0.025 0.000 0.888 347 R HN -0.049 nan 8.270 nan 0.000 0.444 348 V N 0.813 120.718 119.914 -0.015 0.000 2.231 348 V HA -0.352 3.787 4.120 0.032 0.000 0.250 348 V C 2.285 178.377 176.094 -0.004 0.000 1.058 348 V CA 2.253 64.548 62.300 -0.008 0.000 1.022 348 V CB -0.973 30.847 31.823 -0.005 0.000 0.640 348 V HN 0.505 nan 8.190 nan 0.000 0.445 349 A N -0.974 121.847 122.820 0.001 0.000 1.865 349 A HA -0.305 4.034 4.320 0.032 0.000 0.217 349 A C 2.309 179.888 177.584 -0.008 0.000 1.191 349 A CA 2.221 54.265 52.037 0.010 0.000 0.623 349 A CB -0.637 18.378 19.000 0.025 0.000 0.826 349 A HN 0.633 nan 8.150 nan 0.000 0.444 350 E N -0.468 119.717 120.200 -0.025 0.000 2.051 350 E HA -0.241 4.128 4.350 0.032 0.000 0.192 350 E C 1.484 178.061 176.600 -0.039 0.000 0.991 350 E CA 1.396 57.770 56.400 -0.043 0.000 0.799 350 E CB -0.179 29.484 29.700 -0.062 0.000 0.748 350 E HN 0.526 nan 8.360 nan 0.000 0.449 351 D N 0.053 120.434 120.400 -0.031 0.000 2.158 351 D HA -0.172 4.487 4.640 0.032 0.000 0.197 351 D C 1.697 177.982 176.300 -0.026 0.000 0.995 351 D CA 1.366 55.349 54.000 -0.028 0.000 0.846 351 D CB -0.281 40.506 40.800 -0.022 0.000 0.941 351 D HN 0.276 nan 8.370 nan 0.000 0.456 352 A N 0.521 123.329 122.820 -0.020 0.000 1.929 352 A HA 0.084 4.423 4.320 0.032 0.000 0.216 352 A C 2.244 179.812 177.584 -0.025 0.000 1.176 352 A CA 1.869 53.895 52.037 -0.018 0.000 0.628 352 A CB -0.492 18.503 19.000 -0.007 0.000 0.816 352 A HN 0.235 nan 8.150 nan 0.000 0.444 353 A N -0.145 122.659 122.820 -0.028 0.000 1.854 353 A HA 0.068 4.408 4.320 0.032 0.000 0.214 353 A C 2.106 179.662 177.584 -0.047 0.000 1.192 353 A CA 1.214 53.228 52.037 -0.038 0.000 0.611 353 A CB -0.656 18.321 19.000 -0.038 0.000 0.832 353 A HN 0.413 nan 8.150 nan 0.000 0.442 354 L N -0.373 120.821 121.223 -0.050 0.000 2.081 354 L HA -0.271 4.088 4.340 0.032 0.000 0.212 354 L C 2.539 179.383 176.870 -0.043 0.000 1.080 354 L CA 1.855 56.663 54.840 -0.052 0.000 0.754 354 L CB -0.750 41.278 42.059 -0.052 0.000 0.893 354 L HN 0.528 nan 8.230 nan 0.000 0.433 355 E N -0.037 120.141 120.200 -0.037 0.000 2.187 355 E HA -0.258 4.111 4.350 0.032 0.000 0.199 355 E C 2.071 178.651 176.600 -0.034 0.000 1.004 355 E CA 1.433 57.814 56.400 -0.032 0.000 0.813 355 E CB -0.043 29.640 29.700 -0.028 0.000 0.736 355 E HN 0.524 nan 8.360 nan 0.000 0.468 356 I N -0.203 120.344 120.570 -0.038 0.000 2.556 356 I HA -0.143 4.046 4.170 0.032 0.000 0.251 356 I C 2.016 178.111 176.117 -0.036 0.000 1.105 356 I CA 0.308 61.585 61.300 -0.038 0.000 1.436 356 I CB 0.063 38.037 38.000 -0.044 0.000 1.139 356 I HN 0.016 nan 8.210 nan 0.000 0.438 357 L N 1.202 122.400 121.223 -0.041 0.000 2.187 357 L HA -0.202 4.157 4.340 0.032 0.000 0.213 357 L C 2.683 179.529 176.870 -0.040 0.000 1.100 357 L CA 1.149 55.964 54.840 -0.041 0.000 0.765 357 L CB -0.632 41.386 42.059 -0.068 0.000 0.904 357 L HN 0.338 nan 8.230 nan 0.000 0.437 358 R N 1.269 121.744 120.500 -0.040 0.000 2.241 358 R HA -0.190 4.169 4.340 0.032 0.000 0.224 358 R C 1.592 177.874 176.300 -0.030 0.000 1.101 358 R CA 1.370 57.448 56.100 -0.037 0.000 0.995 358 R CB -0.172 30.107 30.300 -0.035 0.000 0.870 358 R HN 0.335 nan 8.270 nan 0.000 0.463 359 K N 0.422 120.806 120.400 -0.027 0.000 2.418 359 K HA 0.077 4.416 4.320 0.032 0.000 0.195 359 K C 0.072 176.661 176.600 -0.017 0.000 1.035 359 K CA 0.494 56.767 56.287 -0.023 0.000 1.003 359 K CB 0.259 32.745 32.500 -0.024 0.000 0.793 359 K HN 0.196 nan 8.250 nan 0.000 0.494 360 E N 1.220 121.412 120.200 -0.014 0.000 2.227 360 E HA 0.141 4.510 4.350 0.032 0.000 0.268 360 E C -0.673 175.923 176.600 -0.008 0.000 0.990 360 E CA -0.853 55.547 56.400 -0.001 0.000 0.856 360 E CB 1.338 31.053 29.700 0.025 0.000 1.159 360 E HN -0.050 nan 8.360 nan 0.000 0.401 361 R N 1.304 121.805 120.500 0.003 0.000 2.891 361 R HA 0.221 4.580 4.340 0.032 0.000 0.248 361 R C -0.537 175.755 176.300 -0.013 0.000 1.439 361 R CA -0.139 55.957 56.100 -0.007 0.000 1.288 361 R CB -0.738 29.564 30.300 0.004 0.000 1.212 361 R HN 0.334 nan 8.270 nan 0.000 0.605 362 V N -0.931 118.950 119.914 -0.056 0.000 3.159 362 V HA 0.649 4.788 4.120 0.032 0.000 0.308 362 V C -0.668 175.295 176.094 -0.218 0.000 1.190 362 V CA -0.909 61.322 62.300 -0.115 0.000 1.037 362 V CB 2.313 34.090 31.823 -0.077 0.000 1.060 362 V HN 0.372 nan 8.190 nan 0.000 0.437 363 T N 1.656 115.955 114.554 -0.424 0.000 2.771 363 T HA 0.665 5.034 4.350 0.032 0.000 0.281 363 T C -0.389 174.110 174.700 -0.335 0.000 0.982 363 T CA -0.385 61.424 62.100 -0.486 0.000 0.978 363 T CB 1.371 69.706 68.868 -0.888 0.000 0.930 363 T HN 0.765 nan 8.240 nan 0.000 0.447 364 V N 3.736 123.545 119.914 -0.174 0.000 2.370 364 V HA 0.376 4.515 4.120 0.032 0.000 0.279 364 V C 0.120 176.199 176.094 -0.025 0.000 1.029 364 V CA -0.772 61.472 62.300 -0.093 0.000 0.870 364 V CB 1.558 33.322 31.823 -0.099 0.000 0.984 364 V HN 0.694 nan 8.190 nan 0.000 0.451 365 V N 5.621 125.564 119.914 0.048 0.000 2.277 365 V HA 0.546 4.685 4.120 0.032 0.000 0.269 365 V C 0.109 176.198 176.094 -0.008 0.000 1.036 365 V CA 0.343 62.688 62.300 0.076 0.000 0.821 365 V CB 1.308 33.238 31.823 0.179 0.000 1.052 365 V HN 0.993 nan 8.190 nan 0.000 0.462 366 T N 3.397 117.887 114.554 -0.107 0.000 2.863 366 T HA 0.316 4.685 4.350 0.032 0.000 0.285 366 T C 0.816 175.289 174.700 -0.379 0.000 1.009 366 T CA -0.046 61.896 62.100 -0.262 0.000 0.989 366 T CB 1.944 70.706 68.868 -0.177 0.000 1.004 366 T HN 0.880 nan 8.240 nan 0.000 0.455 367 E N 1.801 121.597 120.200 -0.674 0.000 2.106 367 E HA -0.127 4.242 4.350 0.032 0.000 0.192 367 E C 1.144 177.584 176.600 -0.266 0.000 0.984 367 E CA 1.265 57.236 56.400 -0.714 0.000 0.806 367 E CB 0.266 29.492 29.700 -0.790 0.000 0.750 367 E HN 0.574 nan 8.360 nan 0.000 0.458 368 E N -0.216 119.866 120.200 -0.195 0.000 2.127 368 E HA 0.034 4.403 4.350 0.032 0.000 0.191 368 E C 1.870 178.425 176.600 -0.074 0.000 0.964 368 E CA 0.741 57.079 56.400 -0.104 0.000 0.832 368 E CB 0.177 29.826 29.700 -0.087 0.000 0.790 368 E HN 0.067 nan 8.360 nan 0.000 0.465 369 S N -0.199 115.453 115.700 -0.081 0.000 2.540 369 S HA 0.388 4.877 4.470 0.032 0.000 0.218 369 S C 0.998 175.571 174.600 -0.045 0.000 0.977 369 S CA 0.280 58.447 58.200 -0.054 0.000 0.918 369 S CB 0.938 64.106 63.200 -0.052 0.000 0.806 369 S HN 0.454 nan 8.310 nan 0.000 0.496 370 G N 1.652 110.417 108.800 -0.058 0.000 2.512 370 G HA2 -0.255 3.724 3.960 0.032 0.000 0.254 370 G HA3 -0.255 3.724 3.960 0.032 0.000 0.254 370 G C -0.398 174.490 174.900 -0.019 0.000 1.199 370 G CA -0.398 44.688 45.100 -0.024 0.000 0.941 370 G HN 0.550 nan 8.290 nan 0.000 0.569 371 V N 1.154 121.074 119.914 0.011 0.000 2.389 371 V HA 0.580 4.719 4.120 0.032 0.000 0.264 371 V C 0.325 176.413 176.094 -0.011 0.000 1.049 371 V CA 0.088 62.398 62.300 0.016 0.000 0.932 371 V CB 0.438 32.296 31.823 0.059 0.000 1.011 371 V HN 0.681 nan 8.190 nan 0.000 0.475 372 L N 4.836 126.036 121.223 -0.037 0.000 2.385 372 L HA 1.000 5.359 4.340 0.032 0.000 0.273 372 L C 0.502 177.329 176.870 -0.072 0.000 0.990 372 L CA -0.037 54.775 54.840 -0.047 0.000 0.821 372 L CB 1.618 43.648 42.059 -0.048 0.000 1.279 372 L HN 0.900 nan 8.230 nan 0.000 0.412 373 G N 2.238 111.000 108.800 -0.064 0.000 2.592 373 G HA2 -0.034 3.945 3.960 0.032 0.000 0.684 373 G HA3 -0.034 3.945 3.960 0.032 0.000 0.684 373 G C -0.399 174.446 174.900 -0.092 0.000 1.291 373 G CA -0.097 44.956 45.100 -0.078 0.000 0.891 373 G HN 0.869 nan 8.290 nan 0.000 0.544 374 E N -0.887 119.258 120.200 -0.092 0.000 3.521 374 E HA 0.486 4.855 4.350 0.032 0.000 0.183 374 E C 0.905 177.449 176.600 -0.094 0.000 0.981 374 E CA -0.208 56.141 56.400 -0.086 0.000 1.349 374 E CB 0.596 30.279 29.700 -0.027 0.000 1.102 374 E HN 1.056 nan 8.360 nan 0.000 0.449 375 G N 1.517 110.231 108.800 -0.143 0.000 2.684 375 G HA2 0.060 4.039 3.960 0.032 0.000 0.255 375 G HA3 0.060 4.039 3.960 0.032 0.000 0.255 375 G C 0.486 175.338 174.900 -0.080 0.000 1.219 375 G CA 0.113 45.155 45.100 -0.096 0.000 0.901 375 G HN 0.281 nan 8.290 nan 0.000 0.548 376 D N -1.631 118.784 120.400 0.025 0.000 2.366 376 D HA -0.059 4.600 4.640 0.032 0.000 0.205 376 D C 0.919 177.366 176.300 0.246 0.000 1.022 376 D CA -0.023 54.060 54.000 0.139 0.000 0.868 376 D CB -0.104 40.770 40.800 0.124 0.000 0.953 376 D HN 0.105 nan 8.370 nan 0.000 0.514 377 V N 1.584 121.597 119.914 0.165 0.000 2.432 377 V HA 0.192 4.331 4.120 0.032 0.000 0.271 377 V C -0.177 175.997 176.094 0.133 0.000 1.046 377 V CA -0.453 62.000 62.300 0.255 0.000 0.945 377 V CB 0.292 32.279 31.823 0.273 0.000 0.992 377 V HN -0.064 nan 8.190 nan 0.000 0.471 378 F N 3.882 123.855 119.950 0.039 0.000 2.394 378 F HA 0.566 5.101 4.527 0.014 0.000 0.340 378 F C 0.173 175.995 175.800 0.036 0.000 1.105 378 F CA -0.382 57.618 58.000 0.000 0.000 1.124 378 F CB 1.755 40.658 39.000 -0.162 0.000 1.145 378 F HN 0.178 nan 8.300 nan 0.000 0.505 379 V N 3.352 123.348 119.914 0.137 0.000 2.483 379 V HA 0.640 4.779 4.120 0.032 0.000 0.297 379 V C -0.382 175.755 176.094 0.073 0.000 1.027 379 V CA -0.970 61.308 62.300 -0.036 0.000 0.855 379 V CB 1.539 33.125 31.823 -0.395 0.000 0.995 379 V HN 0.843 nan 8.190 nan 0.000 0.424 380 A N 5.349 128.191 122.820 0.037 0.000 2.274 380 A HA 0.878 5.217 4.320 0.032 0.000 0.309 380 A C -0.934 176.581 177.584 -0.114 0.000 1.226 380 A CA -0.361 51.595 52.037 -0.135 0.000 0.853 380 A CB 0.813 19.475 19.000 -0.564 0.000 1.146 380 A HN 1.011 nan 8.150 nan 0.000 0.518 381 L N 2.347 123.521 121.223 -0.081 0.000 2.439 381 L HA 0.535 4.894 4.340 0.032 0.000 0.270 381 L C -1.291 175.496 176.870 -0.139 0.000 0.972 381 L CA -0.328 54.455 54.840 -0.095 0.000 0.836 381 L CB 2.052 44.033 42.059 -0.129 0.000 1.255 381 L HN 0.598 nan 8.230 nan 0.000 0.404 382 D N 6.914 127.284 120.400 -0.050 0.000 2.396 382 D HA 0.333 4.992 4.640 0.032 0.000 0.225 382 D C -1.878 174.396 176.300 -0.042 0.000 1.121 382 D CA -1.994 51.961 54.000 -0.075 0.000 0.853 382 D CB 2.010 42.861 40.800 0.083 0.000 1.043 382 D HN 0.413 nan 8.370 nan 0.000 0.500 383 P HA -0.084 nan 4.420 nan 0.000 0.215 383 P C 0.347 177.666 177.300 0.031 0.000 1.153 383 P CA 0.441 63.524 63.100 -0.028 0.000 0.853 383 P CB 0.661 32.328 31.700 -0.055 0.000 0.788 384 L N -0.017 121.221 121.223 0.025 0.000 2.528 384 L HA 0.484 4.843 4.340 0.032 0.000 0.267 384 L C -1.635 175.276 176.870 0.069 0.000 0.961 384 L CA -0.770 54.111 54.840 0.068 0.000 0.866 384 L CB 1.704 43.782 42.059 0.033 0.000 1.248 384 L HN -0.275 nan 8.230 nan 0.000 0.404 385 D N 4.357 124.822 120.400 0.110 0.000 2.441 385 D HA 0.587 5.246 4.640 0.032 0.000 0.231 385 D C 0.547 176.936 176.300 0.149 0.000 1.073 385 D CA 0.603 54.665 54.000 0.104 0.000 0.850 385 D CB 1.412 42.256 40.800 0.075 0.000 1.062 385 D HN 0.934 nan 8.370 nan 0.000 0.524 386 G N 2.959 111.846 108.800 0.145 0.000 2.186 386 G HA2 -0.232 3.747 3.960 0.032 0.000 0.130 386 G HA3 -0.232 3.747 3.960 0.032 0.000 0.130 386 G C 1.028 176.008 174.900 0.134 0.000 1.031 386 G CA 0.216 45.433 45.100 0.195 0.000 0.697 386 G HN 0.496 nan 8.290 nan 0.000 0.494 387 T N 0.212 114.816 114.554 0.083 0.000 2.737 387 T HA -0.151 4.219 4.350 0.032 0.000 0.269 387 T C 1.892 176.611 174.700 0.033 0.000 1.040 387 T CA 1.743 63.844 62.100 0.002 0.000 1.142 387 T CB -0.191 68.693 68.868 0.026 0.000 0.861 387 T HN 0.511 nan 8.240 nan 0.000 0.456 388 F N 2.363 122.310 119.950 -0.005 0.000 2.134 388 F HA -0.142 4.402 4.527 0.029 0.000 0.299 388 F C 1.912 177.723 175.800 0.017 0.000 1.097 388 F CA 1.291 59.299 58.000 0.014 0.000 1.264 388 F CB -0.504 38.525 39.000 0.048 0.000 1.001 388 F HN 0.202 nan 8.300 nan 0.000 0.479 389 N N 0.220 119.051 118.700 0.219 0.000 2.039 389 N HA -0.201 4.558 4.740 0.032 0.000 0.193 389 N C 2.081 177.573 175.510 -0.030 0.000 1.044 389 N CA 1.287 54.432 53.050 0.158 0.000 0.847 389 N CB -0.615 38.067 38.487 0.326 0.000 1.030 389 N HN 0.331 nan 8.380 nan 0.000 0.422 390 A N 0.720 123.363 122.820 -0.295 0.000 1.940 390 A HA -0.245 4.094 4.320 0.032 0.000 0.221 390 A C 2.195 179.593 177.584 -0.309 0.000 1.190 390 A CA 2.459 54.071 52.037 -0.708 0.000 0.647 390 A CB -1.453 16.966 19.000 -0.968 0.000 0.821 390 A HN 0.561 nan 8.150 nan 0.000 0.457 391 T N -4.541 109.874 114.554 -0.231 0.000 3.169 391 T HA 0.269 4.638 4.350 0.032 0.000 0.250 391 T C 1.306 175.889 174.700 -0.194 0.000 1.111 391 T CA 0.783 62.770 62.100 -0.187 0.000 1.010 391 T CB -0.006 68.755 68.868 -0.178 0.000 0.984 391 T HN 0.409 nan 8.240 nan 0.000 0.537 392 R N -0.545 119.848 120.500 -0.178 0.000 2.419 392 R HA 0.462 4.821 4.340 0.032 0.000 0.235 392 R C 1.842 178.123 176.300 -0.032 0.000 0.899 392 R CA 0.679 56.696 56.100 -0.137 0.000 1.048 392 R CB 0.523 30.707 30.300 -0.193 0.000 1.182 392 R HN 0.419 nan 8.270 nan 0.000 0.544 393 G N 0.962 109.768 108.800 0.011 0.000 2.176 393 G HA2 -0.276 3.703 3.960 0.032 0.000 0.253 393 G HA3 -0.276 3.703 3.960 0.032 0.000 0.253 393 G C 0.132 175.126 174.900 0.156 0.000 0.979 393 G CA 0.075 45.230 45.100 0.093 0.000 0.641 393 G HN 0.208 nan 8.290 nan 0.000 0.530 394 I N 2.803 123.467 120.570 0.157 0.000 2.664 394 I HA 0.190 4.379 4.170 0.032 0.000 0.284 394 I C -1.371 174.926 176.117 0.301 0.000 1.154 394 I CA -1.324 60.098 61.300 0.203 0.000 1.402 394 I CB 0.742 38.865 38.000 0.205 0.000 1.395 394 I HN -0.054 nan 8.210 nan 0.000 0.545 395 P HA 0.145 nan 4.420 nan 0.000 0.214 395 P C -0.510 176.800 177.300 0.017 0.000 1.826 395 P CA 0.071 63.229 63.100 0.097 0.000 0.977 395 P CB 0.065 31.791 31.700 0.044 0.000 1.930 396 V N 3.312 123.296 119.914 0.117 0.000 2.558 396 V HA 0.323 4.462 4.120 0.032 0.000 0.261 396 V C -0.895 175.326 176.094 0.211 0.000 0.958 396 V CA -0.542 61.835 62.300 0.127 0.000 0.852 396 V CB -0.125 31.862 31.823 0.273 0.000 1.067 396 V HN 0.309 nan 8.190 nan 0.000 0.468 397 Y N 0.309 120.659 120.300 0.082 0.000 2.592 397 Y HA 0.895 5.463 4.550 0.030 0.000 0.334 397 Y C -0.420 175.517 175.900 0.061 0.000 1.136 397 Y CA -0.975 57.168 58.100 0.071 0.000 1.042 397 Y CB 1.513 40.024 38.460 0.084 0.000 1.325 397 Y HN 0.153 nan 8.280 nan 0.000 0.457 398 S N 0.303 116.128 115.700 0.208 0.000 2.651 398 S HA 0.724 5.213 4.470 0.032 0.000 0.279 398 S C -1.329 173.394 174.600 0.205 0.000 1.148 398 S CA -1.040 57.257 58.200 0.162 0.000 0.837 398 S CB 2.014 65.261 63.200 0.080 0.000 1.138 398 S HN 0.609 nan 8.310 nan 0.000 0.478 399 V N 1.883 121.946 119.914 0.248 0.000 2.439 399 V HA 0.683 4.822 4.120 0.032 0.000 0.282 399 V C 0.149 176.371 176.094 0.213 0.000 1.039 399 V CA -0.441 61.987 62.300 0.215 0.000 0.913 399 V CB 1.382 33.343 31.823 0.230 0.000 0.983 399 V HN 0.852 nan 8.190 nan 0.000 0.460 400 S N 5.419 121.205 115.700 0.143 0.000 2.478 400 S HA 0.811 5.300 4.470 0.032 0.000 0.312 400 S C -1.110 173.555 174.600 0.108 0.000 1.094 400 S CA -0.513 57.765 58.200 0.130 0.000 1.081 400 S CB 0.610 63.848 63.200 0.063 0.000 1.007 400 S HN 0.528 nan 8.310 nan 0.000 0.475 401 L N 4.333 125.664 121.223 0.180 0.000 2.409 401 L HA 0.607 4.966 4.340 0.032 0.000 0.272 401 L C -0.725 176.225 176.870 0.132 0.000 0.980 401 L CA -0.457 54.432 54.840 0.081 0.000 0.826 401 L CB 1.894 44.032 42.059 0.132 0.000 1.268 401 L HN 0.789 nan 8.230 nan 0.000 0.407 402 C N 4.158 123.440 119.300 -0.030 0.000 2.369 402 C HA 0.758 5.237 4.460 0.032 0.000 0.322 402 C C -0.847 174.155 174.990 0.020 0.000 1.258 402 C CA -0.664 58.391 59.018 0.061 0.000 1.487 402 C CB -0.011 27.763 27.740 0.056 0.000 2.165 402 C HN 0.571 nan 8.230 nan 0.000 0.483 403 F N 3.891 123.702 119.950 -0.232 0.000 2.469 403 F HA 0.693 5.251 4.527 0.052 0.000 0.332 403 F C 0.587 176.026 175.800 -0.602 0.000 1.103 403 F CA -0.365 57.368 58.000 -0.445 0.000 0.979 403 F CB 1.823 40.272 39.000 -0.919 0.000 1.137 403 F HN 0.553 nan 8.300 nan 0.000 0.463 404 S N 1.016 116.653 115.700 -0.106 0.000 2.599 404 S HA 0.477 4.966 4.470 0.032 0.000 0.287 404 S C -0.441 174.216 174.600 0.096 0.000 1.105 404 S CA -0.391 57.745 58.200 -0.107 0.000 0.899 404 S CB 0.715 63.606 63.200 -0.515 0.000 1.100 404 S HN 0.476 nan 8.310 nan 0.000 0.482 405 Y N 1.878 122.321 120.300 0.238 0.000 2.470 405 Y HA 0.354 4.925 4.550 0.035 0.000 0.284 405 Y C 1.259 177.181 175.900 0.038 0.000 1.188 405 Y CA 0.342 58.520 58.100 0.129 0.000 1.269 405 Y CB -0.149 38.336 38.460 0.041 0.000 1.094 405 Y HN 0.659 nan 8.280 nan 0.000 0.518 406 S N -2.703 113.019 115.700 0.037 0.000 2.714 406 S HA 0.174 4.663 4.470 0.032 0.000 0.280 406 S C 0.237 174.449 174.600 -0.647 0.000 1.200 406 S CA -0.544 57.552 58.200 -0.173 0.000 0.900 406 S CB 0.515 63.639 63.200 -0.126 0.000 1.235 406 S HN -0.111 nan 8.310 nan 0.000 0.512 407 D N 0.582 120.481 120.400 -0.835 0.000 2.218 407 D HA 0.212 4.871 4.640 0.032 0.000 0.204 407 D C 0.081 176.078 176.300 -0.505 0.000 0.976 407 D CA 1.341 54.781 54.000 -0.934 0.000 0.853 407 D CB -0.067 40.393 40.800 -0.567 0.000 0.939 407 D HN 0.330 nan 8.370 nan 0.000 0.481 408 K N -0.529 119.661 120.400 -0.350 0.000 2.123 408 K HA 0.259 4.598 4.320 0.032 0.000 0.248 408 K C 0.535 177.075 176.600 -0.099 0.000 0.969 408 K CA -0.671 55.538 56.287 -0.129 0.000 0.882 408 K CB 1.253 33.716 32.500 -0.063 0.000 1.080 408 K HN -0.212 nan 8.250 nan 0.000 0.441 409 L N 1.765 123.066 121.223 0.130 0.000 2.083 409 L HA -0.071 4.288 4.340 0.032 0.000 0.209 409 L C 1.645 178.597 176.870 0.136 0.000 1.083 409 L CA 1.864 56.847 54.840 0.238 0.000 0.752 409 L CB -0.422 41.784 42.059 0.245 0.000 0.899 409 L HN 0.632 nan 8.230 nan 0.000 0.433 410 K N -0.200 120.256 120.400 0.092 0.000 2.281 410 K HA -0.161 4.178 4.320 0.032 0.000 0.203 410 K C 1.222 177.892 176.600 0.117 0.000 1.046 410 K CA 1.452 57.801 56.287 0.104 0.000 0.938 410 K CB -0.273 32.269 32.500 0.071 0.000 0.737 410 K HN 0.390 nan 8.250 nan 0.000 0.458 411 D N 0.427 120.866 120.400 0.066 0.000 2.328 411 D HA 0.081 4.740 4.640 0.032 0.000 0.226 411 D C -0.131 176.237 176.300 0.112 0.000 1.066 411 D CA 0.310 54.373 54.000 0.105 0.000 0.861 411 D CB 0.009 40.844 40.800 0.058 0.000 0.912 411 D HN 0.290 nan 8.370 nan 0.000 0.521 412 A N 0.629 123.493 122.820 0.074 0.000 2.555 412 A HA 0.164 4.503 4.320 0.032 0.000 0.233 412 A C 0.470 178.029 177.584 -0.043 0.000 1.060 412 A CA 0.181 52.163 52.037 -0.092 0.000 0.759 412 A CB -0.110 18.794 19.000 -0.161 0.000 0.995 412 A HN 0.303 nan 8.150 nan 0.000 0.506 413 F N -0.787 118.922 119.950 -0.403 0.000 2.856 413 F HA 0.655 5.202 4.527 0.034 0.000 0.338 413 F C -0.514 175.220 175.800 -0.109 0.000 1.100 413 F CA -0.880 57.022 58.000 -0.163 0.000 1.150 413 F CB 0.265 39.092 39.000 -0.288 0.000 1.101 413 F HN 0.404 nan 8.300 nan 0.000 0.548 414 F N 0.815 120.121 119.950 -1.074 0.000 2.672 414 F HA 0.675 5.218 4.527 0.027 0.000 0.311 414 F C -0.855 174.646 175.800 -0.498 0.000 1.113 414 F CA -0.950 56.691 58.000 -0.599 0.000 0.996 414 F CB 1.611 40.208 39.000 -0.671 0.000 1.286 414 F HN 0.168 nan 8.300 nan 0.000 0.441 415 G N 3.192 111.618 108.800 -0.623 0.000 2.662 415 G HA2 0.546 4.525 3.960 0.032 0.000 0.302 415 G HA3 0.546 4.525 3.960 0.032 0.000 0.302 415 G C -2.759 172.039 174.900 -0.170 0.000 1.389 415 G CA -0.740 44.275 45.100 -0.140 0.000 0.998 415 G HN 0.758 nan 8.290 nan 0.000 0.502 416 Y N 2.048 122.366 120.300 0.029 0.000 2.330 416 Y HA 0.532 5.099 4.550 0.029 0.000 0.324 416 Y C -1.198 174.822 175.900 0.200 0.000 1.093 416 Y CA -0.726 57.483 58.100 0.183 0.000 1.103 416 Y CB 2.116 40.846 38.460 0.450 0.000 1.183 416 Y HN 0.471 nan 8.280 nan 0.000 0.433 417 V N 7.143 127.101 119.914 0.072 0.000 2.483 417 V HA 0.318 4.457 4.120 0.032 0.000 0.297 417 V C -1.443 174.703 176.094 0.086 0.000 1.027 417 V CA -0.853 61.507 62.300 0.100 0.000 0.855 417 V CB 1.507 33.333 31.823 0.006 0.000 0.995 417 V HN 0.662 nan 8.190 nan 0.000 0.424 418 Y N 4.692 125.012 120.300 0.034 0.000 2.331 418 Y HA 0.482 5.049 4.550 0.029 0.000 0.334 418 Y C 0.164 176.104 175.900 0.066 0.000 0.960 418 Y CA -0.660 57.458 58.100 0.029 0.000 1.130 418 Y CB 1.464 40.006 38.460 0.136 0.000 1.164 418 Y HN 0.669 nan 8.280 nan 0.000 0.458 419 N N 6.658 125.143 118.700 -0.359 0.000 2.405 419 N HA 0.074 4.833 4.740 0.032 0.000 0.260 419 N C 0.351 175.605 175.510 -0.427 0.000 1.152 419 N CA 0.364 53.230 53.050 -0.308 0.000 0.948 419 N CB 0.736 39.082 38.487 -0.234 0.000 1.111 419 N HN 0.999 nan 8.380 nan 0.000 0.485 420 L N 2.609 123.729 121.223 -0.172 0.000 2.551 420 L HA 0.002 4.361 4.340 0.032 0.000 0.228 420 L C 1.922 178.718 176.870 -0.124 0.000 1.153 420 L CA 0.470 55.334 54.840 0.039 0.000 0.851 420 L CB -0.135 42.094 42.059 0.284 0.000 0.959 420 L HN 0.545 nan 8.230 nan 0.000 0.451 421 A N -0.017 122.549 122.820 -0.424 0.000 1.901 421 A HA -0.073 4.266 4.320 0.032 0.000 0.210 421 A C 2.408 179.895 177.584 -0.162 0.000 1.208 421 A CA 1.284 53.141 52.037 -0.300 0.000 0.644 421 A CB -0.550 18.169 19.000 -0.469 0.000 0.863 421 A HN 0.373 nan 8.150 nan 0.000 0.454 422 T N -4.539 109.890 114.554 -0.208 0.000 2.937 422 T HA 0.365 4.734 4.350 0.032 0.000 0.260 422 T C 1.571 176.167 174.700 -0.173 0.000 1.051 422 T CA 1.511 63.516 62.100 -0.158 0.000 1.141 422 T CB 0.007 68.782 68.868 -0.155 0.000 0.879 422 T HN 1.724 nan 8.240 nan 0.000 0.459 423 G N 1.304 109.913 108.800 -0.319 0.000 2.194 423 G HA2 -0.175 3.804 3.960 0.032 0.000 0.236 423 G HA3 -0.175 3.804 3.960 0.032 0.000 0.236 423 G C -0.285 174.317 174.900 -0.497 0.000 0.987 423 G CA -0.004 44.895 45.100 -0.335 0.000 0.635 423 G HN 0.613 nan 8.290 nan 0.000 0.520 424 D N 1.035 121.161 120.400 -0.458 0.000 2.472 424 D HA 0.341 5.000 4.640 0.032 0.000 0.237 424 D C 0.468 176.467 176.300 -0.501 0.000 1.141 424 D CA 0.774 54.531 54.000 -0.406 0.000 0.875 424 D CB 1.148 41.748 40.800 -0.332 0.000 1.192 424 D HN 0.612 nan 8.370 nan 0.000 0.450 425 E N 2.068 122.057 120.200 -0.353 0.000 2.185 425 E HA 0.226 4.595 4.350 0.032 0.000 0.261 425 E C -1.479 174.938 176.600 -0.304 0.000 0.879 425 E CA -0.694 55.610 56.400 -0.160 0.000 0.756 425 E CB 0.590 30.364 29.700 0.123 0.000 1.152 425 E HN 0.286 nan 8.360 nan 0.000 0.416 426 Y N 4.330 124.535 120.300 -0.159 0.000 2.334 426 Y HA 0.353 4.922 4.550 0.031 0.000 0.336 426 Y C -0.566 175.251 175.900 -0.138 0.000 0.960 426 Y CA -0.716 57.305 58.100 -0.132 0.000 1.164 426 Y CB 0.886 39.272 38.460 -0.124 0.000 1.155 426 Y HN 0.460 nan 8.280 nan 0.000 0.478 427 Y N 0.478 120.782 120.300 0.007 0.000 2.638 427 Y HA 0.992 5.560 4.550 0.030 0.000 0.339 427 Y C -1.386 174.542 175.900 0.046 0.000 1.084 427 Y CA -2.038 56.025 58.100 -0.063 0.000 1.068 427 Y CB 1.440 39.916 38.460 0.027 0.000 1.294 427 Y HN 0.587 nan 8.280 nan 0.000 0.480 428 A N 1.695 124.557 122.820 0.070 0.000 2.517 428 A HA 0.722 5.061 4.320 0.032 0.000 0.297 428 A C -1.853 175.935 177.584 0.340 0.000 1.050 428 A CA -0.178 51.955 52.037 0.159 0.000 0.694 428 A CB 1.428 20.446 19.000 0.031 0.000 1.277 428 A HN 1.016 nan 8.150 nan 0.000 0.400 429 D N -0.190 120.482 120.400 0.454 0.000 2.867 429 D HA 0.450 5.109 4.640 0.032 0.000 0.308 429 D C 1.171 177.699 176.300 0.381 0.000 1.202 429 D CA 0.371 54.701 54.000 0.550 0.000 1.035 429 D CB 0.132 41.306 40.800 0.622 0.000 1.427 429 D HN 0.648 nan 8.370 nan 0.000 0.570 430 S N -0.421 115.496 115.700 0.361 0.000 2.402 430 S HA -0.246 4.243 4.470 0.032 0.000 0.233 430 S C 1.723 176.435 174.600 0.187 0.000 1.030 430 S CA 2.011 60.357 58.200 0.243 0.000 1.003 430 S CB -1.156 62.178 63.200 0.224 0.000 0.813 430 S HN 0.697 nan 8.310 nan 0.000 0.477 431 S N 0.539 116.387 115.700 0.248 0.000 2.603 431 S HA 0.440 4.929 4.470 0.032 0.000 0.229 431 S C 1.234 175.921 174.600 0.145 0.000 0.972 431 S CA 0.489 58.827 58.200 0.229 0.000 0.935 431 S CB -1.181 62.228 63.200 0.348 0.000 0.769 431 S HN 1.683 nan 8.310 nan 0.000 0.536 432 G N 0.274 109.134 108.800 0.100 0.000 2.428 432 G HA2 0.354 4.333 3.960 0.032 0.000 0.202 432 G HA3 0.354 4.333 3.960 0.032 0.000 0.202 432 G C -0.501 174.330 174.900 -0.114 0.000 1.247 432 G CA -0.447 44.603 45.100 -0.083 0.000 1.020 432 G HN 1.327 nan 8.290 nan 0.000 0.529 433 A N -0.754 121.871 122.820 -0.324 0.000 2.337 433 A HA 0.909 5.248 4.320 0.032 0.000 0.329 433 A C -1.156 176.092 177.584 -0.559 0.000 1.146 433 A CA -0.420 51.441 52.037 -0.294 0.000 0.800 433 A CB 1.137 20.007 19.000 -0.218 0.000 1.220 433 A HN 1.401 nan 8.150 nan 0.000 0.472 434 Y N -0.012 120.049 120.300 -0.398 0.000 2.512 434 Y HA 0.686 5.254 4.550 0.031 0.000 0.348 434 Y C 0.276 176.006 175.900 -0.284 0.000 0.990 434 Y CA -0.718 57.135 58.100 -0.411 0.000 1.033 434 Y CB 2.096 40.099 38.460 -0.763 0.000 1.259 434 Y HN 0.735 nan 8.280 nan 0.000 0.461 435 R N 2.566 123.021 120.500 -0.075 0.000 2.388 435 R HA 0.343 4.702 4.340 0.032 0.000 0.314 435 R C -0.883 175.330 176.300 -0.146 0.000 0.959 435 R CA -0.447 55.520 56.100 -0.221 0.000 0.851 435 R CB 0.214 30.387 30.300 -0.212 0.000 1.168 435 R HN 0.874 nan 8.270 nan 0.000 0.472 436 N N 3.301 121.910 118.700 -0.152 0.000 2.705 436 N HA -0.205 4.554 4.740 0.032 0.000 0.255 436 N C 0.557 176.094 175.510 0.046 0.000 1.008 436 N CA 1.622 54.648 53.050 -0.041 0.000 0.742 436 N CB -1.088 37.350 38.487 -0.081 0.000 0.906 436 N HN 1.103 nan 8.380 nan 0.000 0.541 437 G N -0.735 108.138 108.800 0.122 0.000 2.175 437 G HA2 -0.366 3.613 3.960 0.032 0.000 0.265 437 G HA3 -0.366 3.613 3.960 0.032 0.000 0.265 437 G C -0.137 174.911 174.900 0.248 0.000 0.979 437 G CA 0.914 46.127 45.100 0.189 0.000 0.663 437 G HN 0.810 nan 8.290 nan 0.000 0.533 438 E N 0.484 120.771 120.200 0.146 0.000 2.179 438 E HA 0.515 4.884 4.350 0.032 0.000 0.275 438 E C 0.357 176.918 176.600 -0.064 0.000 0.945 438 E CA -1.209 55.225 56.400 0.057 0.000 0.792 438 E CB 0.670 30.366 29.700 -0.006 0.000 1.125 438 E HN 0.089 nan 8.360 nan 0.000 0.397 439 R N 3.383 123.780 120.500 -0.173 0.000 2.570 439 R HA 0.192 4.551 4.340 0.032 0.000 0.277 439 R C 0.347 176.501 176.300 -0.244 0.000 1.039 439 R CA 0.212 56.085 56.100 -0.379 0.000 1.065 439 R CB -0.530 29.581 30.300 -0.315 0.000 0.964 439 R HN 0.547 nan 8.270 nan 0.000 0.428 440 I N -1.647 118.762 120.570 -0.269 0.000 2.910 440 I HA 0.637 4.826 4.170 0.032 0.000 0.310 440 I C -0.162 175.843 176.117 -0.187 0.000 1.043 440 I CA -0.961 60.234 61.300 -0.174 0.000 1.053 440 I CB 2.395 40.330 38.000 -0.110 0.000 1.242 440 I HN 0.618 nan 8.210 nan 0.000 0.452 441 E N 1.959 122.061 120.200 -0.165 0.000 2.407 441 E HA 0.516 4.885 4.350 0.032 0.000 0.279 441 E C -1.095 175.378 176.600 -0.213 0.000 1.012 441 E CA -1.130 55.163 56.400 -0.178 0.000 0.800 441 E CB 2.040 31.655 29.700 -0.142 0.000 1.276 441 E HN 0.659 nan 8.360 nan 0.000 0.452 442 V N -0.325 119.425 119.914 -0.273 0.000 3.385 442 V HA 0.441 4.580 4.120 0.032 0.000 0.301 442 V C 0.724 176.698 176.094 -0.200 0.000 1.082 442 V CA -0.095 61.963 62.300 -0.403 0.000 1.085 442 V CB 1.175 32.620 31.823 -0.629 0.000 1.152 442 V HN 0.875 nan 8.190 nan 0.000 0.465 443 S N 0.864 116.475 115.700 -0.148 0.000 2.576 443 S HA 0.050 4.539 4.470 0.032 0.000 0.272 443 S C 0.639 175.254 174.600 0.025 0.000 1.352 443 S CA 0.364 58.555 58.200 -0.015 0.000 1.021 443 S CB 0.601 63.844 63.200 0.072 0.000 0.887 443 S HN 1.105 nan 8.310 nan 0.000 0.542 444 D N 0.818 121.233 120.400 0.026 0.000 2.369 444 D HA 0.149 4.808 4.640 0.032 0.000 0.211 444 D C 0.745 177.078 176.300 0.055 0.000 1.077 444 D CA 0.130 54.150 54.000 0.033 0.000 0.842 444 D CB -0.655 40.153 40.800 0.013 0.000 0.947 444 D HN 0.726 nan 8.370 nan 0.000 0.509 445 A N 0.964 123.827 122.820 0.072 0.000 2.580 445 A HA 0.007 4.346 4.320 0.032 0.000 0.244 445 A C 0.683 178.320 177.584 0.090 0.000 1.045 445 A CA 0.264 52.349 52.037 0.080 0.000 0.761 445 A CB -0.021 19.037 19.000 0.097 0.000 0.962 445 A HN 0.244 nan 8.150 nan 0.000 0.512 446 E N 0.696 120.942 120.200 0.076 0.000 2.562 446 E HA 0.076 4.445 4.350 0.032 0.000 0.214 446 E C -0.393 176.251 176.600 0.074 0.000 0.979 446 E CA -0.122 56.322 56.400 0.073 0.000 1.002 446 E CB 0.516 30.250 29.700 0.058 0.000 1.048 446 E HN 0.663 nan 8.360 nan 0.000 0.488 447 E N 0.765 121.016 120.200 0.084 0.000 2.197 447 E HA 0.195 4.564 4.350 0.032 0.000 0.281 447 E C 0.680 177.342 176.600 0.103 0.000 0.995 447 E CA -0.263 56.194 56.400 0.095 0.000 0.808 447 E CB 1.371 31.144 29.700 0.122 0.000 1.093 447 E HN 0.079 nan 8.360 nan 0.000 0.394 448 L N 2.199 123.468 121.223 0.077 0.000 2.275 448 L HA -0.084 4.275 4.340 0.032 0.000 0.215 448 L C 0.673 177.572 176.870 0.048 0.000 1.119 448 L CA 0.651 55.506 54.840 0.024 0.000 0.790 448 L CB -0.061 41.961 42.059 -0.061 0.000 0.919 448 L HN 0.541 nan 8.230 nan 0.000 0.443 449 Y N 1.773 122.064 120.300 -0.015 0.000 2.573 449 Y HA 0.223 4.792 4.550 0.032 0.000 0.346 449 Y C 0.238 176.196 175.900 0.097 0.000 1.198 449 Y CA -1.586 56.526 58.100 0.020 0.000 1.627 449 Y CB -0.319 38.148 38.460 0.011 0.000 1.457 449 Y HN 0.193 nan 8.280 nan 0.000 0.483 450 C N 1.858 121.175 119.300 0.029 0.000 3.318 450 C HA 0.566 5.045 4.460 0.032 0.000 0.329 450 C C -0.713 174.328 174.990 0.085 0.000 1.449 450 C CA -1.463 57.564 59.018 0.015 0.000 1.397 450 C CB 1.193 29.012 27.740 0.132 0.000 1.810 450 C HN 0.726 nan 8.230 nan 0.000 0.449 451 N N 1.155 119.887 118.700 0.054 0.000 2.439 451 N HA 0.508 5.267 4.740 0.032 0.000 0.243 451 N C -0.209 175.403 175.510 0.169 0.000 1.088 451 N CA 0.124 53.233 53.050 0.098 0.000 0.940 451 N CB 0.922 39.425 38.487 0.026 0.000 1.180 451 N HN 0.955 nan 8.380 nan 0.000 0.505 452 A N 2.725 125.526 122.820 -0.032 0.000 2.324 452 A HA 0.563 4.902 4.320 0.032 0.000 0.330 452 A C -0.149 177.279 177.584 -0.259 0.000 1.165 452 A CA -0.666 51.179 52.037 -0.319 0.000 0.813 452 A CB 0.586 18.820 19.000 -1.276 0.000 1.197 452 A HN 0.605 nan 8.150 nan 0.000 0.484 453 I N 2.996 123.394 120.570 -0.286 0.000 2.312 453 I HA 0.439 4.628 4.170 0.032 0.000 0.290 453 I C -0.297 175.495 176.117 -0.541 0.000 1.008 453 I CA -0.010 61.064 61.300 -0.376 0.000 1.226 453 I CB 0.821 38.673 38.000 -0.246 0.000 1.371 453 I HN 0.635 nan 8.210 nan 0.000 0.468 454 I N 6.061 126.296 120.570 -0.559 0.000 2.656 454 I HA 0.397 4.586 4.170 0.032 0.000 0.292 454 I C -1.721 174.101 176.117 -0.492 0.000 1.144 454 I CA -0.592 60.376 61.300 -0.552 0.000 1.038 454 I CB 2.067 39.716 38.000 -0.585 0.000 1.244 454 I HN 0.341 nan 8.210 nan 0.000 0.420 455 Y N 7.071 127.061 120.300 -0.516 0.000 2.417 455 Y HA 0.492 5.065 4.550 0.038 0.000 0.336 455 Y C -1.085 174.624 175.900 -0.320 0.000 0.961 455 Y CA -0.504 57.255 58.100 -0.568 0.000 1.215 455 Y CB 0.826 38.859 38.460 -0.712 0.000 1.120 455 Y HN 0.381 nan 8.280 nan 0.000 0.499 456 Y N 3.727 124.025 120.300 -0.003 0.000 2.442 456 Y HA 0.411 4.982 4.550 0.034 0.000 0.344 456 Y C -2.256 173.653 175.900 0.015 0.000 0.976 456 Y CA -3.026 55.044 58.100 -0.049 0.000 1.040 456 Y CB 2.416 40.862 38.460 -0.023 0.000 1.228 456 Y HN 0.430 nan 8.280 nan 0.000 0.451 457 P HA 0.029 nan 4.420 nan 0.000 0.265 457 P C -0.489 176.958 177.300 0.244 0.000 1.222 457 P CA 0.485 63.777 63.100 0.321 0.000 0.767 457 P CB 0.758 32.601 31.700 0.238 0.000 0.801 458 D N 1.669 122.226 120.400 0.262 0.000 2.474 458 D HA 0.086 4.745 4.640 0.032 0.000 0.213 458 D C 0.734 177.023 176.300 -0.018 0.000 1.120 458 D CA 0.252 54.309 54.000 0.094 0.000 0.836 458 D CB 0.681 41.536 40.800 0.092 0.000 1.019 458 D HN 0.425 nan 8.370 nan 0.000 0.507 459 R N -0.975 119.445 120.500 -0.132 0.000 2.817 459 R HA 0.387 4.746 4.340 0.032 0.000 0.268 459 R C -0.544 175.461 176.300 -0.492 0.000 1.027 459 R CA -0.887 54.993 56.100 -0.368 0.000 0.928 459 R CB 1.144 31.136 30.300 -0.513 0.000 1.228 459 R HN -0.369 nan 8.270 nan 0.000 0.469 460 K N 1.829 122.005 120.400 -0.373 0.000 2.402 460 K HA 0.112 4.451 4.320 0.032 0.000 0.285 460 K C -1.313 175.073 176.600 -0.356 0.000 1.054 460 K CA 0.383 56.524 56.287 -0.243 0.000 1.001 460 K CB 0.011 32.424 32.500 -0.146 0.000 0.946 460 K HN 0.477 nan 8.250 nan 0.000 0.473 461 F N 4.389 124.352 119.950 0.021 0.000 2.575 461 F HA 0.343 4.889 4.527 0.032 0.000 0.330 461 F C -1.037 174.723 175.800 -0.067 0.000 1.056 461 F CA -1.708 56.279 58.000 -0.021 0.000 0.964 461 F CB 1.887 40.982 39.000 0.158 0.000 1.258 461 F HN 0.482 nan 8.300 nan 0.000 0.484 462 P HA 0.206 nan 4.420 nan 0.000 0.276 462 P C -0.699 176.601 177.300 0.001 0.000 1.585 462 P CA 0.035 63.124 63.100 -0.019 0.000 1.162 462 P CB -0.218 31.422 31.700 -0.099 0.000 1.556 463 F N 1.352 121.418 119.950 0.194 0.000 2.459 463 F HA 0.166 4.713 4.527 0.033 0.000 0.346 463 F C 2.285 178.140 175.800 0.091 0.000 1.128 463 F CA -0.222 57.837 58.000 0.098 0.000 1.268 463 F CB 1.061 40.060 39.000 -0.001 0.000 1.161 463 F HN -0.173 nan 8.300 nan 0.000 0.583 464 K N 1.949 122.343 120.400 -0.010 0.000 2.148 464 K HA 0.001 4.340 4.320 0.032 0.000 0.204 464 K C -0.028 176.583 176.600 0.018 0.000 1.050 464 K CA 1.149 57.279 56.287 -0.261 0.000 0.942 464 K CB 0.305 32.286 32.500 -0.866 0.000 0.724 464 K HN 0.677 nan 8.250 nan 0.000 0.446 465 R N -0.496 120.047 120.500 0.072 0.000 2.799 465 R HA 0.462 4.821 4.340 0.032 0.000 0.270 465 R C -1.061 175.278 176.300 0.064 0.000 1.010 465 R CA -0.870 55.282 56.100 0.087 0.000 0.916 465 R CB 1.657 32.002 30.300 0.075 0.000 1.228 465 R HN -0.018 nan 8.270 nan 0.000 0.469 466 M N 1.402 121.013 119.600 0.019 0.000 2.393 466 M HA 0.557 5.056 4.480 0.032 0.000 0.299 466 M C -0.883 175.353 176.300 -0.106 0.000 1.103 466 M CA -0.919 54.320 55.300 -0.103 0.000 0.910 466 M CB 2.339 34.874 32.600 -0.109 0.000 1.659 466 M HN 0.272 nan 8.290 nan 0.000 0.445 467 R N 2.694 123.076 120.500 -0.197 0.000 2.771 467 R HA 0.778 5.137 4.340 0.032 0.000 0.274 467 R C -1.505 174.493 176.300 -0.503 0.000 0.987 467 R CA -0.690 55.195 56.100 -0.358 0.000 0.908 467 R CB 2.072 32.205 30.300 -0.278 0.000 1.213 467 R HN 0.781 nan 8.270 nan 0.000 0.468 468 I N 2.119 122.293 120.570 -0.660 0.000 2.586 468 I HA 0.225 4.414 4.170 0.032 0.000 0.281 468 I C -0.142 175.714 176.117 -0.434 0.000 1.145 468 I CA -0.183 60.781 61.300 -0.559 0.000 1.073 468 I CB 1.239 38.880 38.000 -0.599 0.000 1.238 468 I HN 0.501 nan 8.210 nan 0.000 0.461 469 F N 2.923 122.899 119.950 0.043 0.000 2.776 469 F HA 0.288 4.832 4.527 0.030 0.000 0.300 469 F C 1.921 177.827 175.800 0.177 0.000 1.116 469 F CA 0.577 58.662 58.000 0.141 0.000 1.375 469 F CB 0.629 39.767 39.000 0.231 0.000 1.109 469 F HN 0.698 nan 8.300 nan 0.000 0.585 470 G N 0.267 109.274 108.800 0.345 0.000 2.175 470 G HA2 -0.247 3.732 3.960 0.032 0.000 0.244 470 G HA3 -0.247 3.732 3.960 0.032 0.000 0.244 470 G C 0.324 175.376 174.900 0.255 0.000 0.982 470 G CA 0.221 45.502 45.100 0.302 0.000 0.641 470 G HN 0.442 nan 8.290 nan 0.000 0.527 471 S N -0.449 115.388 115.700 0.228 0.000 2.496 471 S HA 0.727 5.216 4.470 0.032 0.000 0.221 471 S C 1.236 175.822 174.600 -0.024 0.000 1.260 471 S CA 0.675 58.930 58.200 0.092 0.000 1.181 471 S CB 0.695 63.943 63.200 0.080 0.000 1.136 471 S HN 1.640 nan 8.310 nan 0.000 0.467 472 A N 4.272 127.041 122.820 -0.085 0.000 1.933 472 A HA 0.189 4.528 4.320 0.032 0.000 0.218 472 A C 2.370 179.704 177.584 -0.416 0.000 1.175 472 A CA 1.811 53.702 52.037 -0.244 0.000 0.628 472 A CB -1.148 17.683 19.000 -0.281 0.000 0.814 472 A HN 1.318 nan 8.150 nan 0.000 0.444 473 A N -0.575 122.080 122.820 -0.274 0.000 1.892 473 A HA -0.173 4.166 4.320 0.032 0.000 0.218 473 A C 2.343 179.716 177.584 -0.352 0.000 1.188 473 A CA 2.606 54.488 52.037 -0.259 0.000 0.631 473 A CB -1.379 17.549 19.000 -0.121 0.000 0.822 473 A HN 0.473 nan 8.150 nan 0.000 0.447 474 T N -0.208 114.134 114.554 -0.355 0.000 2.770 474 T HA -0.102 4.267 4.350 0.032 0.000 0.263 474 T C 1.749 175.868 174.700 -0.968 0.000 1.039 474 T CA 1.472 63.232 62.100 -0.567 0.000 1.142 474 T CB -0.323 68.279 68.868 -0.443 0.000 0.868 474 T HN 0.649 nan 8.240 nan 0.000 0.435 475 E N 0.908 120.639 120.200 -0.781 0.000 2.153 475 E HA -0.031 4.338 4.350 0.032 0.000 0.194 475 E C 2.075 178.394 176.600 -0.469 0.000 0.988 475 E CA 0.620 56.624 56.400 -0.660 0.000 0.811 475 E CB -0.348 29.342 29.700 -0.016 0.000 0.746 475 E HN 0.398 nan 8.360 nan 0.000 0.466 476 L N 0.048 120.881 121.223 -0.650 0.000 2.265 476 L HA -0.194 4.165 4.340 0.032 0.000 0.215 476 L C 2.210 178.888 176.870 -0.320 0.000 1.117 476 L CA 0.567 55.086 54.840 -0.535 0.000 0.782 476 L CB -0.098 41.594 42.059 -0.611 0.000 0.914 476 L HN 0.304 nan 8.230 nan 0.000 0.441 477 C N -1.277 117.692 119.300 -0.551 0.000 2.485 477 C HA -0.035 4.444 4.460 0.032 0.000 0.278 477 C C 2.524 177.289 174.990 -0.376 0.000 1.356 477 C CA -0.095 58.502 59.018 -0.700 0.000 1.747 477 C CB -0.784 26.041 27.740 -1.524 0.000 2.001 477 C HN 0.457 nan 8.230 nan 0.000 0.501 478 F N 0.246 120.054 119.950 -0.238 0.000 2.202 478 F HA -0.176 4.373 4.527 0.037 0.000 0.301 478 F C 2.257 178.171 175.800 0.189 0.000 1.082 478 F CA 1.179 59.212 58.000 0.056 0.000 1.313 478 F CB -0.517 38.628 39.000 0.241 0.000 1.024 478 F HN 0.266 nan 8.300 nan 0.000 0.495 479 F N 1.203 121.275 119.950 0.202 0.000 2.293 479 F HA 0.054 4.600 4.527 0.030 0.000 0.297 479 F C 2.216 178.059 175.800 0.072 0.000 1.089 479 F CA 0.738 58.843 58.000 0.175 0.000 1.377 479 F CB -0.622 38.465 39.000 0.146 0.000 1.051 479 F HN -0.125 nan 8.300 nan 0.000 0.511 480 A N 0.801 123.475 122.820 -0.244 0.000 1.902 480 A HA -0.231 4.108 4.320 0.032 0.000 0.217 480 A C 1.716 179.129 177.584 -0.286 0.000 1.181 480 A CA 1.937 53.767 52.037 -0.346 0.000 0.623 480 A CB -1.147 17.734 19.000 -0.198 0.000 0.818 480 A HN 0.590 nan 8.150 nan 0.000 0.443 481 D N -2.239 118.088 120.400 -0.122 0.000 2.340 481 D HA 0.276 4.935 4.640 0.032 0.000 0.220 481 D C 1.103 177.353 176.300 -0.083 0.000 1.039 481 D CA 0.863 54.839 54.000 -0.039 0.000 0.866 481 D CB -0.621 40.262 40.800 0.139 0.000 0.913 481 D HN 0.850 nan 8.370 nan 0.000 0.523 482 G N 0.388 109.100 108.800 -0.147 0.000 2.147 482 G HA2 -0.349 3.630 3.960 0.032 0.000 0.244 482 G HA3 -0.349 3.630 3.960 0.032 0.000 0.244 482 G C 1.055 175.935 174.900 -0.033 0.000 1.005 482 G CA 0.908 45.941 45.100 -0.112 0.000 0.713 482 G HN 0.687 nan 8.290 nan 0.000 0.515 483 S N -1.403 114.319 115.700 0.037 0.000 2.461 483 S HA 0.466 4.955 4.470 0.032 0.000 0.228 483 S C 0.708 175.168 174.600 -0.233 0.000 1.005 483 S CA 0.762 58.921 58.200 -0.069 0.000 0.942 483 S CB 0.007 63.194 63.200 -0.022 0.000 0.776 483 S HN 0.538 nan 8.310 nan 0.000 0.514 484 F N 0.790 120.817 119.950 0.128 0.000 2.593 484 F HA 0.499 5.046 4.527 0.034 0.000 0.320 484 F C 0.730 176.690 175.800 0.266 0.000 1.060 484 F CA -1.179 56.932 58.000 0.184 0.000 0.940 484 F CB 1.480 40.636 39.000 0.260 0.000 1.268 484 F HN -0.161 nan 8.300 nan 0.000 0.475 485 D N 0.391 121.033 120.400 0.404 0.000 2.194 485 D HA 0.019 4.678 4.640 0.032 0.000 0.204 485 D C 0.107 176.692 176.300 0.476 0.000 0.964 485 D CA 1.242 55.465 54.000 0.372 0.000 0.846 485 D CB 0.194 41.124 40.800 0.216 0.000 0.962 485 D HN 0.423 nan 8.370 nan 0.000 0.490 486 C N -1.407 118.052 119.300 0.265 0.000 3.171 486 C HA 0.683 5.162 4.460 0.032 0.000 0.336 486 C C -1.018 173.859 174.990 -0.188 0.000 1.198 486 C CA -1.575 57.330 59.018 -0.189 0.000 1.319 486 C CB 0.306 27.955 27.740 -0.153 0.000 1.682 486 C HN 0.075 nan 8.230 nan 0.000 0.497 487 F N 2.371 122.002 119.950 -0.530 0.000 2.458 487 F HA 0.864 5.410 4.527 0.031 0.000 0.336 487 F C -0.962 174.672 175.800 -0.278 0.000 1.114 487 F CA -0.848 56.968 58.000 -0.306 0.000 0.987 487 F CB 1.068 39.931 39.000 -0.227 0.000 1.130 487 F HN 0.678 nan 8.300 nan 0.000 0.458 488 L N 5.954 126.718 121.223 -0.765 0.000 2.406 488 L HA 0.398 4.757 4.340 0.032 0.000 0.272 488 L C -1.321 175.137 176.870 -0.687 0.000 0.980 488 L CA -0.628 53.889 54.840 -0.539 0.000 0.831 488 L CB 1.854 43.676 42.059 -0.396 0.000 1.253 488 L HN 0.488 nan 8.230 nan 0.000 0.406 489 D N 4.249 124.417 120.400 -0.388 0.000 2.481 489 D HA 0.436 5.095 4.640 0.032 0.000 0.246 489 D C 0.128 176.349 176.300 -0.132 0.000 1.109 489 D CA -0.291 53.552 54.000 -0.261 0.000 0.845 489 D CB 1.808 42.486 40.800 -0.204 0.000 1.160 489 D HN 0.621 nan 8.370 nan 0.000 0.534 490 I N 0.322 120.834 120.570 -0.098 0.000 4.102 490 I HA 0.345 4.534 4.170 0.032 0.000 0.325 490 I C 0.203 176.319 176.117 -0.002 0.000 1.471 490 I CA -0.678 60.599 61.300 -0.038 0.000 1.133 490 I CB 0.234 38.224 38.000 -0.017 0.000 1.184 490 I HN -0.102 nan 8.210 nan 0.000 0.451 491 R N 3.802 124.293 120.500 -0.014 0.000 2.488 491 R HA 0.059 4.418 4.340 0.032 0.000 0.317 491 R C -1.139 175.170 176.300 0.014 0.000 0.941 491 R CA -0.610 55.502 56.100 0.020 0.000 1.076 491 R CB 0.256 30.555 30.300 -0.002 0.000 0.917 491 R HN 0.223 nan 8.270 nan 0.000 0.407 492 P HA -0.167 nan 4.420 nan 0.000 0.218 492 P C 1.030 178.336 177.300 0.011 0.000 1.148 492 P CA 1.384 64.497 63.100 0.021 0.000 0.822 492 P CB 0.150 31.866 31.700 0.028 0.000 0.784 493 G N -0.310 108.498 108.800 0.013 0.000 2.776 493 G HA2 -0.145 3.834 3.960 0.032 0.000 0.209 493 G HA3 -0.145 3.834 3.960 0.032 0.000 0.209 493 G C 0.490 175.384 174.900 -0.010 0.000 1.145 493 G CA -0.268 44.836 45.100 0.005 0.000 0.791 493 G HN 0.259 nan 8.290 nan 0.000 0.530 494 K N -1.234 119.156 120.400 -0.018 0.000 4.405 494 K HA -0.223 4.116 4.320 0.032 0.000 0.287 494 K C 1.224 177.793 176.600 -0.052 0.000 0.905 494 K CA -0.043 56.222 56.287 -0.036 0.000 0.867 494 K CB -0.576 31.907 32.500 -0.029 0.000 1.652 494 K HN 0.227 nan 8.250 nan 0.000 0.435 495 M N 1.582 121.141 119.600 -0.068 0.000 2.191 495 M HA 0.089 4.588 4.480 0.032 0.000 0.262 495 M C 0.632 176.865 176.300 -0.112 0.000 1.083 495 M CA 0.988 56.242 55.300 -0.076 0.000 1.154 495 M CB 0.080 32.632 32.600 -0.080 0.000 1.344 495 M HN 0.411 nan 8.290 nan 0.000 0.431 496 L N 2.123 123.260 121.223 -0.143 0.000 2.605 496 L HA -0.141 4.218 4.340 0.032 0.000 0.296 496 L C 0.396 177.132 176.870 -0.223 0.000 1.255 496 L CA 0.510 55.238 54.840 -0.186 0.000 0.879 496 L CB -0.116 41.840 42.059 -0.172 0.000 1.124 496 L HN 0.331 nan 8.230 nan 0.000 0.507 497 R N 2.471 122.761 120.500 -0.349 0.000 2.873 497 R HA 0.246 4.605 4.340 0.032 0.000 0.264 497 R C 0.817 176.739 176.300 -0.630 0.000 1.026 497 R CA -1.022 54.766 56.100 -0.520 0.000 1.002 497 R CB 1.306 31.139 30.300 -0.777 0.000 1.174 497 R HN 0.443 nan 8.270 nan 0.000 0.488 498 I N 1.721 121.949 120.570 -0.572 0.000 2.113 498 I HA -0.368 3.821 4.170 0.032 0.000 0.242 498 I C 1.950 177.777 176.117 -0.483 0.000 1.064 498 I CA 1.924 62.941 61.300 -0.471 0.000 1.320 498 I CB -0.324 37.417 38.000 -0.432 0.000 1.028 498 I HN 0.719 nan 8.210 nan 0.000 0.406 499 Y N -1.036 119.113 120.300 -0.252 0.000 2.569 499 Y HA -0.069 4.472 4.550 -0.016 0.000 0.293 499 Y C 1.939 177.742 175.900 -0.162 0.000 1.144 499 Y CA 0.713 58.683 58.100 -0.217 0.000 1.321 499 Y CB -1.485 36.878 38.460 -0.161 0.000 0.982 499 Y HN 0.183 nan 8.280 nan 0.000 0.558 500 D N 0.935 121.178 120.400 -0.262 0.000 2.123 500 D HA -0.034 4.625 4.640 0.032 0.000 0.200 500 D C 2.075 178.265 176.300 -0.183 0.000 0.976 500 D CA 1.679 55.585 54.000 -0.157 0.000 0.831 500 D CB -0.074 40.594 40.800 -0.219 0.000 0.974 500 D HN 0.499 nan 8.370 nan 0.000 0.469 501 A N 0.163 122.854 122.820 -0.216 0.000 2.108 501 A HA 0.436 4.775 4.320 0.032 0.000 0.206 501 A C 2.075 179.574 177.584 -0.142 0.000 1.212 501 A CA 0.909 52.827 52.037 -0.199 0.000 0.843 501 A CB -0.062 18.831 19.000 -0.178 0.000 0.902 501 A HN 0.142 nan 8.150 nan 0.000 0.477 502 A N 0.553 123.286 122.820 -0.145 0.000 1.883 502 A HA 0.096 4.435 4.320 0.032 0.000 0.217 502 A C 2.425 180.019 177.584 0.016 0.000 1.186 502 A CA 2.241 54.234 52.037 -0.073 0.000 0.624 502 A CB -0.954 17.926 19.000 -0.199 0.000 0.822 502 A HN 1.056 nan 8.150 nan 0.000 0.444 503 A N -0.839 121.978 122.820 -0.005 0.000 1.968 503 A HA 0.227 4.566 4.320 0.032 0.000 0.217 503 A C 2.363 179.968 177.584 0.034 0.000 1.169 503 A CA 1.705 53.775 52.037 0.055 0.000 0.638 503 A CB -1.202 17.835 19.000 0.062 0.000 0.812 503 A HN 0.699 nan 8.150 nan 0.000 0.446 504 G N -0.319 108.441 108.800 -0.067 0.000 2.404 504 G HA2 -0.082 3.897 3.960 0.032 0.000 0.215 504 G HA3 -0.082 3.897 3.960 0.032 0.000 0.215 504 G C 1.505 176.356 174.900 -0.083 0.000 1.174 504 G CA 1.226 46.239 45.100 -0.146 0.000 0.780 504 G HN 0.284 nan 8.290 nan 0.000 0.537 505 V N 0.446 120.332 119.914 -0.047 0.000 2.255 505 V HA -0.180 3.959 4.120 0.032 0.000 0.247 505 V C 2.349 178.487 176.094 0.073 0.000 1.051 505 V CA 1.990 64.297 62.300 0.012 0.000 1.018 505 V CB -0.752 31.088 31.823 0.028 0.000 0.641 505 V HN 0.348 nan 8.190 nan 0.000 0.445 506 F N 0.295 120.234 119.950 -0.018 0.000 2.126 506 F HA -0.192 4.357 4.527 0.036 0.000 0.299 506 F C 2.058 177.843 175.800 -0.026 0.000 1.096 506 F CA 1.685 59.684 58.000 -0.001 0.000 1.255 506 F CB -0.209 38.799 39.000 0.014 0.000 0.997 506 F HN 0.053 nan 8.300 nan 0.000 0.479 507 I N -0.079 120.531 120.570 0.067 0.000 2.202 507 I HA -0.273 3.916 4.170 0.032 0.000 0.242 507 I C 2.658 178.702 176.117 -0.121 0.000 1.091 507 I CA 1.283 62.552 61.300 -0.051 0.000 1.368 507 I CB -0.893 37.090 38.000 -0.029 0.000 1.058 507 I HN 0.189 nan 8.210 nan 0.000 0.410 508 A N 0.176 122.953 122.820 -0.071 0.000 1.873 508 A HA -0.205 4.134 4.320 0.032 0.000 0.215 508 A C 2.242 179.795 177.584 -0.053 0.000 1.186 508 A CA 1.572 53.584 52.037 -0.041 0.000 0.616 508 A CB -0.613 18.481 19.000 0.157 0.000 0.823 508 A HN 0.409 nan 8.150 nan 0.000 0.442 509 E N -0.171 119.996 120.200 -0.055 0.000 2.085 509 E HA -0.192 4.177 4.350 0.032 0.000 0.194 509 E C 1.839 178.336 176.600 -0.171 0.000 0.994 509 E CA 1.161 57.509 56.400 -0.087 0.000 0.801 509 E CB -0.087 29.558 29.700 -0.091 0.000 0.743 509 E HN 0.338 nan 8.360 nan 0.000 0.453 510 K N 0.029 120.256 120.400 -0.289 0.000 2.280 510 K HA -0.076 4.263 4.320 0.032 0.000 0.202 510 K C 1.693 178.171 176.600 -0.203 0.000 1.047 510 K CA 0.867 56.977 56.287 -0.294 0.000 0.942 510 K CB 0.006 32.266 32.500 -0.400 0.000 0.739 510 K HN 0.062 nan 8.250 nan 0.000 0.457 511 A N -0.021 122.686 122.820 -0.187 0.000 2.251 511 A HA 0.268 4.607 4.320 0.032 0.000 0.209 511 A C 1.246 178.733 177.584 -0.161 0.000 1.187 511 A CA 0.915 52.840 52.037 -0.188 0.000 0.823 511 A CB -0.054 18.816 19.000 -0.218 0.000 0.846 511 A HN 0.358 nan 8.150 nan 0.000 0.486 512 G N -2.053 106.675 108.800 -0.119 0.000 2.163 512 G HA2 0.005 3.984 3.960 0.032 0.000 0.213 512 G HA3 0.005 3.984 3.960 0.032 0.000 0.213 512 G C 0.585 175.473 174.900 -0.021 0.000 0.991 512 G CA 0.022 45.077 45.100 -0.075 0.000 0.653 512 G HN 1.318 nan 8.290 nan 0.000 0.518 513 G N -0.236 108.572 108.800 0.013 0.000 2.448 513 G HA2 0.524 4.503 3.960 0.032 0.000 0.285 513 G HA3 0.524 4.503 3.960 0.032 0.000 0.285 513 G C -0.088 174.878 174.900 0.111 0.000 1.176 513 G CA -0.155 45.060 45.100 0.192 0.000 0.852 513 G HN 0.408 nan 8.290 nan 0.000 0.530 514 K N 1.276 121.726 120.400 0.083 0.000 2.273 514 K HA 0.406 4.745 4.320 0.032 0.000 0.287 514 K C -0.736 175.783 176.600 -0.134 0.000 1.089 514 K CA -0.370 55.844 56.287 -0.123 0.000 0.909 514 K CB 0.600 32.907 32.500 -0.323 0.000 1.123 514 K HN 0.173 nan 8.250 nan 0.000 0.473 515 V N 4.188 124.062 119.914 -0.066 0.000 2.384 515 V HA 0.370 4.509 4.120 0.032 0.000 0.287 515 V C 0.139 176.231 176.094 -0.002 0.000 1.020 515 V CA -0.714 61.586 62.300 0.000 0.000 0.850 515 V CB 1.111 32.957 31.823 0.039 0.000 0.987 515 V HN 0.965 nan 8.190 nan 0.000 0.436 516 T N 0.739 115.333 114.554 0.066 0.000 2.838 516 T HA 0.575 4.944 4.350 0.032 0.000 0.292 516 T C -0.433 174.318 174.700 0.085 0.000 1.113 516 T CA -0.759 61.385 62.100 0.072 0.000 1.008 516 T CB 2.275 71.202 68.868 0.098 0.000 1.259 516 T HN 0.442 nan 8.240 nan 0.000 0.520 517 E N -0.039 120.197 120.200 0.061 0.000 2.397 517 E HA 0.171 4.540 4.350 0.032 0.000 0.254 517 E C 1.119 177.750 176.600 0.052 0.000 1.231 517 E CA -0.457 55.969 56.400 0.044 0.000 0.954 517 E CB 0.644 30.361 29.700 0.029 0.000 1.024 517 E HN 0.588 nan 8.360 nan 0.000 0.481 518 L N 1.979 123.219 121.223 0.028 0.000 2.189 518 L HA -0.231 4.128 4.340 0.032 0.000 0.214 518 L C 1.591 178.475 176.870 0.024 0.000 1.097 518 L CA 2.089 56.939 54.840 0.017 0.000 0.764 518 L CB -0.810 41.254 42.059 0.008 0.000 0.900 518 L HN 0.522 nan 8.230 nan 0.000 0.436 519 D N -2.390 118.030 120.400 0.034 0.000 2.249 519 D HA 0.098 4.757 4.640 0.032 0.000 0.205 519 D C 1.726 178.061 176.300 0.058 0.000 0.962 519 D CA 1.064 55.086 54.000 0.037 0.000 0.860 519 D CB -0.226 40.593 40.800 0.031 0.000 0.955 519 D HN 0.311 nan 8.370 nan 0.000 0.505 520 G N -0.099 108.753 108.800 0.087 0.000 2.229 520 G HA2 -0.232 3.747 3.960 0.032 0.000 0.189 520 G HA3 -0.232 3.747 3.960 0.032 0.000 0.189 520 G C -0.031 174.920 174.900 0.085 0.000 1.000 520 G CA -0.038 45.145 45.100 0.138 0.000 0.663 520 G HN 0.421 nan 8.290 nan 0.000 0.493 521 E N 1.759 121.993 120.200 0.058 0.000 2.373 521 E HA 0.462 4.831 4.350 0.032 0.000 0.267 521 E C 1.311 177.932 176.600 0.035 0.000 1.032 521 E CA 0.378 56.802 56.400 0.039 0.000 0.889 521 E CB 0.630 30.348 29.700 0.031 0.000 0.984 521 E HN 0.541 nan 8.360 nan 0.000 0.425 522 S N 3.213 118.928 115.700 0.026 0.000 2.572 522 S HA -0.023 4.466 4.470 0.032 0.000 0.267 522 S C 0.781 175.399 174.600 0.030 0.000 1.361 522 S CA -0.504 57.711 58.200 0.024 0.000 1.009 522 S CB 0.536 63.750 63.200 0.023 0.000 0.888 522 S HN 0.478 nan 8.310 nan 0.000 0.553 523 L N 1.877 123.121 121.223 0.036 0.000 2.640 523 L HA 0.318 4.677 4.340 0.032 0.000 0.230 523 L C 2.404 179.308 176.870 0.057 0.000 1.123 523 L CA 0.745 55.610 54.840 0.041 0.000 0.900 523 L CB -1.733 40.350 42.059 0.041 0.000 1.146 523 L HN 1.035 nan 8.230 nan 0.000 0.484 524 G N 0.131 108.965 108.800 0.057 0.000 2.507 524 G HA2 -0.304 3.675 3.960 0.032 0.000 0.221 524 G HA3 -0.304 3.675 3.960 0.032 0.000 0.221 524 G C 1.268 176.202 174.900 0.056 0.000 1.119 524 G CA 0.565 45.704 45.100 0.065 0.000 0.751 524 G HN 0.431 nan 8.290 nan 0.000 0.574 525 N N 0.289 119.014 118.700 0.042 0.000 2.327 525 N HA 0.066 4.825 4.740 0.032 0.000 0.231 525 N C -0.213 175.322 175.510 0.041 0.000 1.130 525 N CA -0.091 52.978 53.050 0.032 0.000 0.845 525 N CB 0.179 38.678 38.487 0.020 0.000 1.073 525 N HN 0.070 nan 8.380 nan 0.000 0.496 526 K N 1.387 121.824 120.400 0.062 0.000 2.350 526 K HA 0.117 4.456 4.320 0.032 0.000 0.279 526 K C 0.202 176.875 176.600 0.122 0.000 1.027 526 K CA 0.029 56.355 56.287 0.065 0.000 0.969 526 K CB 1.313 33.841 32.500 0.047 0.000 0.954 526 K HN 0.006 nan 8.250 nan 0.000 0.474 527 K N 1.632 122.090 120.400 0.097 0.000 2.174 527 K HA 0.208 4.547 4.320 0.032 0.000 0.275 527 K C -0.469 176.284 176.600 0.255 0.000 1.015 527 K CA -0.185 56.185 56.287 0.138 0.000 0.933 527 K CB 0.422 32.961 32.500 0.065 0.000 1.025 527 K HN 0.379 nan 8.250 nan 0.000 0.463 528 F N 4.650 124.580 119.950 -0.034 0.000 2.626 528 F HA 0.097 4.649 4.527 0.042 0.000 0.353 528 F C 0.044 175.914 175.800 0.117 0.000 1.230 528 F CA -0.491 57.543 58.000 0.058 0.000 1.298 528 F CB 0.026 39.106 39.000 0.135 0.000 1.670 528 F HN 0.609 nan 8.300 nan 0.000 0.633 529 D N -0.417 120.093 120.400 0.183 0.000 2.664 529 D HA 0.236 4.895 4.640 0.032 0.000 0.292 529 D C 0.465 176.820 176.300 0.091 0.000 1.214 529 D CA -0.740 53.347 54.000 0.145 0.000 0.932 529 D CB 0.781 41.650 40.800 0.116 0.000 1.420 529 D HN -0.103 nan 8.370 nan 0.000 0.471 530 M N -0.556 119.100 119.600 0.093 0.000 2.514 530 M HA 0.051 4.550 4.480 0.032 0.000 0.258 530 M C 1.176 177.498 176.300 0.036 0.000 1.119 530 M CA 0.993 56.349 55.300 0.094 0.000 1.111 530 M CB -0.790 31.873 32.600 0.106 0.000 1.390 530 M HN 0.468 nan 8.290 nan 0.000 0.475 531 Q N 0.392 120.208 119.800 0.027 0.000 2.378 531 Q HA -0.024 4.335 4.340 0.032 0.000 0.205 531 Q C 0.520 176.510 176.000 -0.017 0.000 0.954 531 Q CA 0.373 56.181 55.803 0.008 0.000 0.901 531 Q CB -0.102 28.645 28.738 0.016 0.000 0.981 531 Q HN 0.284 nan 8.270 nan 0.000 0.483 532 E N 1.723 121.907 120.200 -0.028 0.000 2.384 532 E HA 0.041 4.410 4.350 0.032 0.000 0.266 532 E C -0.547 175.994 176.600 -0.098 0.000 1.012 532 E CA 0.224 56.592 56.400 -0.053 0.000 0.901 532 E CB 0.394 30.062 29.700 -0.053 0.000 0.967 532 E HN 0.121 nan 8.360 nan 0.000 0.435 533 R N 3.294 123.746 120.500 -0.081 0.000 2.855 533 R HA 0.801 5.160 4.340 0.032 0.000 0.266 533 R C -0.835 175.416 176.300 -0.082 0.000 1.034 533 R CA -1.118 54.922 56.100 -0.101 0.000 0.944 533 R CB 0.797 31.050 30.300 -0.078 0.000 1.219 533 R HN 0.479 nan 8.270 nan 0.000 0.474 534 L N -2.339 118.830 121.223 -0.089 0.000 2.869 534 L HA 0.568 4.927 4.340 0.032 0.000 0.265 534 L C -1.529 175.306 176.870 -0.060 0.000 1.011 534 L CA -1.237 53.565 54.840 -0.063 0.000 0.913 534 L CB 2.045 44.067 42.059 -0.062 0.000 1.490 534 L HN 0.515 nan 8.230 nan 0.000 0.410 535 N N 0.039 118.717 118.700 -0.036 0.000 2.443 535 N HA 0.864 5.623 4.740 0.032 0.000 0.293 535 N C -1.363 174.144 175.510 -0.004 0.000 1.159 535 N CA -0.566 52.467 53.050 -0.028 0.000 0.904 535 N CB 2.159 40.634 38.487 -0.019 0.000 1.214 535 N HN 0.525 nan 8.380 nan 0.000 0.513 536 I N 0.967 121.542 120.570 0.009 0.000 2.656 536 I HA 0.403 4.592 4.170 0.032 0.000 0.292 536 I C -1.271 174.866 176.117 0.033 0.000 1.144 536 I CA -0.934 60.400 61.300 0.058 0.000 1.038 536 I CB 2.184 40.277 38.000 0.154 0.000 1.244 536 I HN 0.112 nan 8.210 nan 0.000 0.420 537 V N 4.345 124.293 119.914 0.058 0.000 2.482 537 V HA 0.776 4.915 4.120 0.032 0.000 0.295 537 V C -0.313 175.836 176.094 0.092 0.000 1.026 537 V CA -0.469 61.836 62.300 0.009 0.000 0.856 537 V CB 1.600 33.388 31.823 -0.059 0.000 1.001 537 V HN 0.820 nan 8.190 nan 0.000 0.424 538 A N 3.764 126.544 122.820 -0.066 0.000 2.374 538 A HA 1.071 5.411 4.320 0.032 0.000 0.305 538 A C -0.298 176.963 177.584 -0.538 0.000 1.053 538 A CA 0.063 51.944 52.037 -0.260 0.000 0.726 538 A CB 1.880 20.602 19.000 -0.464 0.000 1.229 538 A HN 2.001 nan 8.150 nan 0.000 0.431 539 A N 1.988 124.642 122.820 -0.277 0.000 2.522 539 A HA 0.600 4.939 4.320 0.032 0.000 0.291 539 A C -0.610 177.229 177.584 0.424 0.000 1.039 539 A CA -0.357 51.722 52.037 0.069 0.000 0.643 539 A CB 0.115 19.175 19.000 0.100 0.000 1.310 539 A HN 1.852 nan 8.150 nan 0.000 0.436 540 N N 0.572 119.514 118.700 0.404 0.000 2.371 540 N HA 0.199 4.958 4.740 0.032 0.000 0.243 540 N C 0.606 176.229 175.510 0.190 0.000 1.287 540 N CA 0.200 53.399 53.050 0.248 0.000 0.911 540 N CB 0.561 39.146 38.487 0.163 0.000 1.142 540 N HN 0.567 nan 8.380 nan 0.000 0.451 541 E N 0.277 120.549 120.200 0.119 0.000 2.097 541 E HA -0.215 4.155 4.350 0.032 0.000 0.196 541 E C 1.108 177.776 176.600 0.112 0.000 1.000 541 E CA 1.339 57.794 56.400 0.091 0.000 0.804 541 E CB -0.029 29.699 29.700 0.046 0.000 0.740 541 E HN 0.561 nan 8.360 nan 0.000 0.454 542 K N 0.136 120.595 120.400 0.099 0.000 2.057 542 K HA -0.118 4.221 4.320 0.032 0.000 0.206 542 K C 2.228 178.889 176.600 0.102 0.000 1.050 542 K CA 0.434 56.773 56.287 0.087 0.000 0.935 542 K CB -0.432 32.109 32.500 0.069 0.000 0.715 542 K HN 0.123 nan 8.250 nan 0.000 0.439 543 L N 1.054 122.352 121.223 0.125 0.000 2.179 543 L HA -0.085 4.274 4.340 0.032 0.000 0.208 543 L C 2.467 179.403 176.870 0.109 0.000 1.096 543 L CA 1.610 56.519 54.840 0.115 0.000 0.779 543 L CB -0.644 41.495 42.059 0.134 0.000 0.922 543 L HN 0.279 nan 8.230 nan 0.000 0.443 544 H N 1.098 120.202 119.070 0.056 0.000 2.267 544 H HA -0.082 4.492 4.556 0.031 0.000 0.297 544 H C -0.733 174.614 175.328 0.032 0.000 1.080 544 H CA 2.343 58.412 56.048 0.036 0.000 1.278 544 H CB -1.177 28.607 29.762 0.036 0.000 1.365 544 H HN 0.244 nan 8.280 nan 0.000 0.489 545 P HA -0.166 nan 4.420 nan 0.000 0.217 545 P C 1.406 178.710 177.300 0.007 0.000 1.148 545 P CA 1.702 64.856 63.100 0.090 0.000 0.834 545 P CB -0.161 31.600 31.700 0.102 0.000 0.783 546 K N -0.486 119.919 120.400 0.009 0.000 2.026 546 K HA -0.077 4.262 4.320 0.032 0.000 0.208 546 K C 2.199 178.785 176.600 -0.024 0.000 1.048 546 K CA 1.166 57.454 56.287 0.002 0.000 0.929 546 K CB -0.602 31.910 32.500 0.021 0.000 0.713 546 K HN 0.147 nan 8.250 nan 0.000 0.439 547 L N 0.954 122.138 121.223 -0.065 0.000 2.291 547 L HA -0.122 4.237 4.340 0.032 0.000 0.214 547 L C 2.048 178.872 176.870 -0.076 0.000 1.120 547 L CA 0.770 55.575 54.840 -0.059 0.000 0.799 547 L CB -0.316 41.690 42.059 -0.089 0.000 0.925 547 L HN 0.111 nan 8.230 nan 0.000 0.446 548 L N -1.022 120.126 121.223 -0.125 0.000 2.027 548 L HA -0.145 4.214 4.340 0.032 0.000 0.206 548 L C 2.673 179.533 176.870 -0.017 0.000 1.074 548 L CA 1.023 55.819 54.840 -0.074 0.000 0.745 548 L CB -0.527 41.495 42.059 -0.063 0.000 0.898 548 L HN 0.211 nan 8.230 nan 0.000 0.433 549 E N 0.169 120.365 120.200 -0.008 0.000 2.152 549 E HA -0.166 4.203 4.350 0.032 0.000 0.192 549 E C 2.061 178.671 176.600 0.016 0.000 0.983 549 E CA 0.779 57.183 56.400 0.007 0.000 0.818 549 E CB -0.122 29.582 29.700 0.007 0.000 0.758 549 E HN 0.205 nan 8.360 nan 0.000 0.467 550 L N 1.875 123.111 121.223 0.022 0.000 1.956 550 L HA -0.190 4.169 4.340 0.032 0.000 0.216 550 L C 2.367 179.294 176.870 0.096 0.000 1.073 550 L CA 1.977 56.850 54.840 0.056 0.000 0.762 550 L CB -1.141 40.956 42.059 0.063 0.000 0.889 550 L HN 0.235 nan 8.230 nan 0.000 0.433 551 I N -2.651 117.979 120.570 0.100 0.000 3.083 551 I HA -0.106 4.084 4.170 0.032 0.000 0.273 551 I C 1.487 177.645 176.117 0.070 0.000 1.297 551 I CA 0.256 61.629 61.300 0.121 0.000 1.452 551 I CB -0.696 37.352 38.000 0.079 0.000 1.078 551 I HN 0.124 nan 8.210 nan 0.000 0.484 552 K N 0.000 120.425 120.400 0.042 0.000 2.780 552 K HA 0.000 4.339 4.320 0.032 0.000 0.191 552 K CA 0.000 56.302 56.287 0.026 0.000 0.838 552 K CB 0.000 32.510 32.500 0.016 0.000 1.064 552 K HN 0.000 nan 8.250 nan 0.000 0.543