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 1lbw_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 0.000 176.301 176.300 0.002 0.000 1.140 301 M CA 0.000 55.329 55.300 0.049 0.000 0.988 301 M CB 0.000 32.684 32.600 0.140 0.000 1.302 302 D N 2.183 122.582 120.400 -0.002 0.000 2.566 302 D HA 0.358 4.996 4.640 -0.004 0.000 0.254 302 D C 0.216 176.578 176.300 0.102 0.000 1.090 302 D CA -0.065 53.939 54.000 0.007 0.000 1.034 302 D CB 0.743 41.536 40.800 -0.012 0.000 1.434 302 D HN 0.843 nan 8.370 nan 0.000 0.509 303 E N 0.106 120.427 120.200 0.201 0.000 2.147 303 E HA -0.283 4.065 4.350 -0.004 0.000 0.199 303 E C 1.907 178.350 176.600 -0.262 0.000 1.005 303 E CA 1.195 57.648 56.400 0.088 0.000 0.810 303 E CB -0.162 29.726 29.700 0.313 0.000 0.736 303 E HN 0.466 nan 8.360 nan 0.000 0.460 304 R N 0.963 121.376 120.500 -0.145 0.000 2.090 304 R HA -0.138 4.200 4.340 -0.004 0.000 0.228 304 R C 1.460 177.582 176.300 -0.295 0.000 1.110 304 R CA 1.587 57.567 56.100 -0.201 0.000 0.973 304 R CB 0.009 30.249 30.300 -0.101 0.000 0.869 304 R HN 0.160 nan 8.270 nan 0.000 0.440 305 D N 0.612 120.858 120.400 -0.255 0.000 2.097 305 D HA -0.124 4.514 4.640 -0.004 0.000 0.197 305 D C 1.779 177.814 176.300 -0.442 0.000 0.984 305 D CA 1.499 55.344 54.000 -0.259 0.000 0.826 305 D CB -0.168 40.541 40.800 -0.153 0.000 0.973 305 D HN 0.377 nan 8.370 nan 0.000 0.460 306 A N 1.127 123.531 122.820 -0.694 0.000 1.908 306 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 306 A C 2.197 179.043 177.584 -1.229 0.000 1.181 306 A CA 1.032 52.294 52.037 -1.291 0.000 0.627 306 A CB -0.725 17.112 19.000 -1.939 0.000 0.818 306 A HN 0.218 nan 8.150 nan 0.000 0.445 307 L N 0.078 120.503 121.223 -1.329 0.000 2.046 307 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 307 L C 2.512 179.081 176.870 -0.503 0.000 1.077 307 L CA 2.476 56.798 54.840 -0.863 0.000 0.747 307 L CB -0.585 41.090 42.059 -0.641 0.000 0.896 307 L HN 0.526 nan 8.230 nan 0.000 0.432 308 R N -0.415 119.842 120.500 -0.405 0.000 2.075 308 R HA -0.147 4.191 4.340 -0.004 0.000 0.232 308 R C 2.295 178.445 176.300 -0.250 0.000 1.126 308 R CA 2.033 57.973 56.100 -0.267 0.000 0.963 308 R CB -0.473 29.707 30.300 -0.200 0.000 0.858 308 R HN 0.449 nan 8.270 nan 0.000 0.435 309 I N 1.024 121.438 120.570 -0.260 0.000 2.252 309 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 309 I C 2.323 178.333 176.117 -0.178 0.000 1.102 309 I CA 1.344 62.550 61.300 -0.156 0.000 1.385 309 I CB -0.117 37.844 38.000 -0.064 0.000 1.064 309 I HN 0.161 nan 8.210 nan 0.000 0.414 310 S N 0.430 115.955 115.700 -0.290 0.000 2.368 310 S HA -0.175 4.293 4.470 -0.004 0.000 0.225 310 S C 2.060 176.326 174.600 -0.557 0.000 1.030 310 S CA 1.216 59.141 58.200 -0.459 0.000 0.999 310 S CB -0.355 62.339 63.200 -0.843 0.000 0.844 310 S HN 0.371 nan 8.310 nan 0.000 0.459 311 R N 0.941 121.146 120.500 -0.491 0.000 2.120 311 R HA -0.049 4.289 4.340 -0.004 0.000 0.234 311 R C 2.428 178.604 176.300 -0.206 0.000 1.123 311 R CA 1.133 57.069 56.100 -0.272 0.000 0.975 311 R CB -0.195 30.009 30.300 -0.162 0.000 0.866 311 R HN 0.516 nan 8.270 nan 0.000 0.446 312 E N 0.783 120.875 120.200 -0.180 0.000 2.038 312 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 312 E C 1.911 178.441 176.600 -0.116 0.000 1.000 312 E CA 1.252 57.577 56.400 -0.125 0.000 0.803 312 E CB -0.016 29.623 29.700 -0.101 0.000 0.750 312 E HN 0.267 nan 8.360 nan 0.000 0.448 313 I N 0.711 121.210 120.570 -0.118 0.000 2.179 313 I HA -0.279 3.889 4.170 -0.004 0.000 0.242 313 I C 2.528 178.585 176.117 -0.100 0.000 1.088 313 I CA 1.116 62.364 61.300 -0.086 0.000 1.357 313 I CB -0.293 37.670 38.000 -0.062 0.000 1.051 313 I HN 0.144 nan 8.210 nan 0.000 0.409 314 A N 0.795 123.514 122.820 -0.169 0.000 1.933 314 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 314 A C 2.433 179.833 177.584 -0.306 0.000 1.175 314 A CA 1.855 53.718 52.037 -0.289 0.000 0.628 314 A CB -1.427 17.145 19.000 -0.713 0.000 0.814 314 A HN 0.470 nan 8.150 nan 0.000 0.444 315 G N -0.609 108.034 108.800 -0.261 0.000 2.421 315 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.216 315 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.216 315 G C 1.411 176.272 174.900 -0.066 0.000 1.171 315 G CA 0.978 45.990 45.100 -0.147 0.000 0.775 315 G HN 0.448 nan 8.290 nan 0.000 0.543 316 E N 0.220 120.382 120.200 -0.063 0.000 2.152 316 E HA -0.018 4.330 4.350 -0.004 0.000 0.192 316 E C 2.816 179.410 176.600 -0.010 0.000 0.983 316 E CA 0.355 56.737 56.400 -0.031 0.000 0.818 316 E CB -0.273 29.407 29.700 -0.033 0.000 0.758 316 E HN 0.318 nan 8.360 nan 0.000 0.467 317 V N 1.159 121.066 119.914 -0.011 0.000 2.488 317 V HA -0.143 3.975 4.120 -0.004 0.000 0.246 317 V C 2.548 178.681 176.094 0.064 0.000 1.046 317 V CA 1.432 63.748 62.300 0.027 0.000 1.053 317 V CB -0.403 31.445 31.823 0.042 0.000 0.679 317 V HN 0.169 nan 8.190 nan 0.000 0.458 318 R N 1.251 121.796 120.500 0.075 0.000 2.115 318 R HA -0.197 4.141 4.340 -0.004 0.000 0.230 318 R C 2.311 178.672 176.300 0.101 0.000 1.111 318 R CA 1.863 58.045 56.100 0.136 0.000 0.976 318 R CB -0.143 30.269 30.300 0.187 0.000 0.870 318 R HN 0.680 nan 8.270 nan 0.000 0.445 319 K N -0.665 119.771 120.400 0.061 0.000 2.167 319 K HA 0.082 4.400 4.320 -0.004 0.000 0.203 319 K C 1.890 178.514 176.600 0.039 0.000 1.052 319 K CA 1.037 57.352 56.287 0.047 0.000 0.956 319 K CB -0.096 32.421 32.500 0.029 0.000 0.735 319 K HN 0.113 nan 8.250 nan 0.000 0.451 320 A N 1.528 124.368 122.820 0.034 0.000 1.933 320 A HA -0.035 4.283 4.320 -0.004 0.000 0.218 320 A C 2.063 179.665 177.584 0.030 0.000 1.175 320 A CA 1.186 53.237 52.037 0.024 0.000 0.628 320 A CB -0.420 18.589 19.000 0.015 0.000 0.814 320 A HN 0.354 nan 8.150 nan 0.000 0.444 321 I N -1.090 119.511 120.570 0.052 0.000 2.867 321 I HA -0.039 4.129 4.170 -0.004 0.000 0.265 321 I C 2.713 178.869 176.117 0.065 0.000 1.162 321 I CA 0.703 62.033 61.300 0.051 0.000 1.471 321 I CB -0.011 38.035 38.000 0.076 0.000 1.123 321 I HN 0.298 nan 8.210 nan 0.000 0.440 322 A N 0.341 123.211 122.820 0.085 0.000 2.019 322 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 322 A C 2.266 179.884 177.584 0.055 0.000 1.164 322 A CA 1.955 54.044 52.037 0.085 0.000 0.644 322 A CB -0.553 18.499 19.000 0.086 0.000 0.805 322 A HN 0.491 nan 8.150 nan 0.000 0.449 323 S N -1.875 113.850 115.700 0.041 0.000 2.556 323 S HA 0.365 4.833 4.470 -0.004 0.000 0.216 323 S C 0.495 175.106 174.600 0.019 0.000 0.970 323 S CA -0.147 58.070 58.200 0.028 0.000 0.912 323 S CB -0.290 62.924 63.200 0.023 0.000 0.790 323 S HN 0.508 nan 8.310 nan 0.000 0.504 324 M N 3.852 123.463 119.600 0.017 0.000 2.088 324 M HA 0.456 4.934 4.480 -0.004 0.000 0.346 324 M C -2.845 173.456 176.300 0.001 0.000 1.111 324 M CA -2.361 52.942 55.300 0.005 0.000 1.017 324 M CB 1.673 34.271 32.600 -0.003 0.000 1.568 324 M HN -0.093 nan 8.290 nan 0.000 0.445 325 P HA 0.081 nan 4.420 nan 0.000 0.274 325 P C 0.492 177.783 177.300 -0.015 0.000 1.237 325 P CA -0.281 62.818 63.100 -0.003 0.000 0.793 325 P CB 0.762 32.461 31.700 -0.002 0.000 0.977 326 L N 0.954 122.166 121.223 -0.018 0.000 2.189 326 L HA -0.217 4.121 4.340 -0.004 0.000 0.214 326 L C 2.730 179.578 176.870 -0.038 0.000 1.097 326 L CA 1.795 56.614 54.840 -0.036 0.000 0.764 326 L CB -0.888 41.150 42.059 -0.035 0.000 0.900 326 L HN 0.494 nan 8.230 nan 0.000 0.436 327 R N -0.376 120.109 120.500 -0.025 0.000 2.073 327 R HA -0.099 4.239 4.340 -0.004 0.000 0.229 327 R C 1.845 178.132 176.300 -0.021 0.000 1.120 327 R CA 0.871 56.958 56.100 -0.022 0.000 0.967 327 R CB -0.353 29.939 30.300 -0.014 0.000 0.862 327 R HN 0.180 nan 8.270 nan 0.000 0.436 328 E N 1.250 121.439 120.200 -0.019 0.000 2.107 328 E HA -0.055 4.292 4.350 -0.004 0.000 0.191 328 E C 2.058 178.643 176.600 -0.026 0.000 0.982 328 E CA 0.919 57.308 56.400 -0.018 0.000 0.809 328 E CB -0.161 29.530 29.700 -0.014 0.000 0.756 328 E HN 0.398 nan 8.360 nan 0.000 0.459 329 R N 0.182 120.660 120.500 -0.036 0.000 2.092 329 R HA -0.028 4.310 4.340 -0.004 0.000 0.231 329 R C 2.185 178.455 176.300 -0.051 0.000 1.119 329 R CA 0.919 56.989 56.100 -0.051 0.000 0.970 329 R CB -0.243 30.012 30.300 -0.075 0.000 0.864 329 R HN 0.025 nan 8.270 nan 0.000 0.440 330 V N 1.532 121.417 119.914 -0.048 0.000 3.623 330 V HA 0.016 4.134 4.120 -0.004 0.000 0.271 330 V C 0.050 176.131 176.094 -0.022 0.000 1.248 330 V CA 0.516 62.789 62.300 -0.044 0.000 1.156 330 V CB -0.261 31.529 31.823 -0.055 0.000 0.870 330 V HN 0.102 nan 8.190 nan 0.000 0.453 331 K N 2.189 122.578 120.400 -0.019 0.000 2.297 331 K HA 0.212 4.530 4.320 -0.004 0.000 0.286 331 K C -0.495 176.101 176.600 -0.006 0.000 1.053 331 K CA -0.459 55.822 56.287 -0.010 0.000 0.940 331 K CB 0.576 33.070 32.500 -0.010 0.000 1.019 331 K HN 0.283 nan 8.250 nan 0.000 0.475 332 D N 2.030 122.431 120.400 0.000 0.000 2.525 332 D HA -0.052 4.585 4.640 -0.004 0.000 0.235 332 D C 1.106 177.404 176.300 -0.002 0.000 1.137 332 D CA 0.210 54.212 54.000 0.002 0.000 0.868 332 D CB 1.014 41.819 40.800 0.007 0.000 1.180 332 D HN 0.373 nan 8.370 nan 0.000 0.465 333 V N -0.659 119.252 119.914 -0.005 0.000 3.485 333 V HA 0.567 4.684 4.120 -0.004 0.000 0.280 333 V C 0.605 176.695 176.094 -0.007 0.000 1.495 333 V CA 0.698 62.994 62.300 -0.007 0.000 1.018 333 V CB 0.480 32.297 31.823 -0.010 0.000 0.818 333 V HN 0.651 nan 8.190 nan 0.000 0.436 334 G N 0.077 108.874 108.800 -0.005 0.000 2.349 334 G HA2 0.497 4.455 3.960 -0.004 0.000 0.294 334 G HA3 0.497 4.455 3.960 -0.004 0.000 0.294 334 G C -1.687 173.210 174.900 -0.004 0.000 1.380 334 G CA -0.330 44.767 45.100 -0.006 0.000 0.811 334 G HN 0.335 nan 8.290 nan 0.000 0.519 335 M N 0.950 120.548 119.600 -0.004 0.000 2.404 335 M HA 0.659 5.137 4.480 -0.004 0.000 0.338 335 M C 0.661 176.957 176.300 -0.007 0.000 1.150 335 M CA -0.392 54.907 55.300 -0.001 0.000 1.016 335 M CB 1.415 34.016 32.600 0.003 0.000 1.672 335 M HN 0.864 nan 8.290 nan 0.000 0.448 336 G N 2.394 111.190 108.800 -0.007 0.000 2.572 336 G HA2 0.161 4.119 3.960 -0.004 0.000 0.261 336 G HA3 0.161 4.119 3.960 -0.004 0.000 0.261 336 G C 0.308 175.200 174.900 -0.013 0.000 1.197 336 G CA -0.500 44.588 45.100 -0.019 0.000 0.870 336 G HN 0.981 nan 8.290 nan 0.000 0.548 337 K N -0.090 120.296 120.400 -0.024 0.000 2.103 337 K HA -0.166 4.152 4.320 -0.004 0.000 0.207 337 K C 2.056 178.661 176.600 0.009 0.000 1.048 337 K CA 1.984 58.265 56.287 -0.010 0.000 0.930 337 K CB -0.138 32.351 32.500 -0.019 0.000 0.716 337 K HN 0.719 nan 8.250 nan 0.000 0.444 338 D N -1.774 118.633 120.400 0.011 0.000 2.351 338 D HA -0.071 4.567 4.640 -0.004 0.000 0.216 338 D C 1.102 177.429 176.300 0.046 0.000 0.968 338 D CA 1.129 55.161 54.000 0.053 0.000 0.899 338 D CB -0.044 40.803 40.800 0.079 0.000 0.907 338 D HN 0.376 nan 8.370 nan 0.000 0.514 339 G N -0.810 108.006 108.800 0.027 0.000 2.176 339 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.232 339 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.232 339 G C 0.420 175.333 174.900 0.022 0.000 0.986 339 G CA 0.366 45.480 45.100 0.023 0.000 0.643 339 G HN 0.744 nan 8.290 nan 0.000 0.522 340 T N -0.983 113.585 114.554 0.023 0.000 2.938 340 T HA 0.760 5.108 4.350 -0.004 0.000 0.285 340 T C -2.958 171.753 174.700 0.018 0.000 1.028 340 T CA -1.844 60.271 62.100 0.025 0.000 1.005 340 T CB 2.724 71.612 68.868 0.034 0.000 1.157 340 T HN 0.081 nan 8.240 nan 0.000 0.550 341 P HA 0.183 nan 4.420 nan 0.000 0.271 341 P C -0.377 176.929 177.300 0.011 0.000 1.220 341 P CA -0.094 63.016 63.100 0.017 0.000 0.768 341 P CB -0.006 31.710 31.700 0.025 0.000 0.848 342 T N 4.946 119.500 114.554 0.000 0.000 2.761 342 T HA 0.156 4.504 4.350 -0.004 0.000 0.296 342 T C 0.545 175.242 174.700 -0.006 0.000 0.934 342 T CA -0.254 61.841 62.100 -0.009 0.000 1.091 342 T CB 0.156 69.012 68.868 -0.019 0.000 0.896 342 T HN 0.200 nan 8.240 nan 0.000 0.515 343 K N 1.829 122.225 120.400 -0.007 0.000 2.090 343 K HA 0.509 4.827 4.320 -0.004 0.000 0.249 343 K C 1.410 177.998 176.600 -0.019 0.000 0.995 343 K CA -0.617 55.664 56.287 -0.010 0.000 0.914 343 K CB 0.875 33.367 32.500 -0.012 0.000 1.057 343 K HN 0.539 nan 8.250 nan 0.000 0.462 344 A N 1.208 124.015 122.820 -0.021 0.000 1.978 344 A HA -0.186 4.132 4.320 -0.004 0.000 0.220 344 A C 2.047 179.614 177.584 -0.028 0.000 1.170 344 A CA 2.357 54.380 52.037 -0.022 0.000 0.636 344 A CB -0.575 18.412 19.000 -0.020 0.000 0.810 344 A HN 0.751 nan 8.150 nan 0.000 0.448 345 A N -0.023 122.774 122.820 -0.039 0.000 1.929 345 A HA -0.131 4.186 4.320 -0.004 0.000 0.216 345 A C 1.756 179.315 177.584 -0.041 0.000 1.176 345 A CA 1.584 53.591 52.037 -0.050 0.000 0.628 345 A CB -0.430 18.517 19.000 -0.087 0.000 0.816 345 A HN 0.510 nan 8.150 nan 0.000 0.444 346 D N -0.513 119.865 120.400 -0.038 0.000 2.097 346 D HA -0.138 4.500 4.640 -0.004 0.000 0.195 346 D C 2.075 178.356 176.300 -0.031 0.000 0.989 346 D CA 1.312 55.293 54.000 -0.032 0.000 0.827 346 D CB -0.223 40.558 40.800 -0.031 0.000 0.966 346 D HN 0.215 nan 8.370 nan 0.000 0.456 347 R N 0.945 121.427 120.500 -0.030 0.000 2.148 347 R HA -0.068 4.270 4.340 -0.004 0.000 0.223 347 R C 2.303 178.589 176.300 -0.024 0.000 1.088 347 R CA 0.438 56.520 56.100 -0.030 0.000 0.985 347 R CB -0.520 29.764 30.300 -0.027 0.000 0.880 347 R HN 0.236 nan 8.270 nan 0.000 0.451 348 V N -2.433 117.469 119.914 -0.020 0.000 2.453 348 V HA 0.011 4.129 4.120 -0.004 0.000 0.247 348 V C 2.046 178.133 176.094 -0.010 0.000 1.048 348 V CA 1.501 63.793 62.300 -0.014 0.000 1.049 348 V CB -1.014 30.803 31.823 -0.010 0.000 0.672 348 V HN 0.202 nan 8.190 nan 0.000 0.457 349 A N 0.268 123.083 122.820 -0.009 0.000 1.855 349 A HA -0.205 4.113 4.320 -0.004 0.000 0.215 349 A C 2.337 179.914 177.584 -0.012 0.000 1.191 349 A CA 1.832 53.869 52.037 0.001 0.000 0.613 349 A CB -0.782 18.224 19.000 0.011 0.000 0.829 349 A HN 0.623 nan 8.150 nan 0.000 0.442 350 E N -0.437 119.747 120.200 -0.026 0.000 2.160 350 E HA -0.250 4.098 4.350 -0.004 0.000 0.195 350 E C 1.202 177.779 176.600 -0.038 0.000 0.991 350 E CA 1.445 57.820 56.400 -0.042 0.000 0.810 350 E CB -0.114 29.552 29.700 -0.057 0.000 0.742 350 E HN 0.534 nan 8.360 nan 0.000 0.466 351 D N -0.221 120.161 120.400 -0.030 0.000 2.123 351 D HA -0.072 4.566 4.640 -0.004 0.000 0.200 351 D C 1.737 178.022 176.300 -0.025 0.000 0.976 351 D CA 1.273 55.256 54.000 -0.028 0.000 0.831 351 D CB -0.260 40.527 40.800 -0.022 0.000 0.974 351 D HN 0.238 nan 8.370 nan 0.000 0.469 352 A N 0.580 123.388 122.820 -0.020 0.000 2.019 352 A HA 0.011 4.329 4.320 -0.004 0.000 0.219 352 A C 2.187 179.755 177.584 -0.026 0.000 1.164 352 A CA 1.918 53.943 52.037 -0.020 0.000 0.644 352 A CB -0.448 18.545 19.000 -0.013 0.000 0.805 352 A HN 0.229 nan 8.150 nan 0.000 0.449 353 A N -0.530 122.273 122.820 -0.028 0.000 1.975 353 A HA 0.190 4.508 4.320 -0.004 0.000 0.215 353 A C 2.035 179.594 177.584 -0.041 0.000 1.170 353 A CA 0.943 52.959 52.037 -0.035 0.000 0.656 353 A CB -0.379 18.601 19.000 -0.034 0.000 0.821 353 A HN 0.428 nan 8.150 nan 0.000 0.449 354 L N 0.132 121.329 121.223 -0.043 0.000 2.217 354 L HA -0.170 4.168 4.340 -0.004 0.000 0.211 354 L C 2.442 179.290 176.870 -0.036 0.000 1.107 354 L CA 1.556 56.370 54.840 -0.044 0.000 0.783 354 L CB -0.638 41.394 42.059 -0.046 0.000 0.919 354 L HN 0.645 nan 8.230 nan 0.000 0.442 355 E N 0.030 120.211 120.200 -0.031 0.000 2.347 355 E HA -0.152 4.196 4.350 -0.004 0.000 0.196 355 E C 1.934 178.518 176.600 -0.027 0.000 1.008 355 E CA 0.741 57.125 56.400 -0.027 0.000 0.852 355 E CB 0.044 29.729 29.700 -0.024 0.000 0.783 355 E HN 0.416 nan 8.360 nan 0.000 0.505 356 I N 0.899 121.452 120.570 -0.029 0.000 2.429 356 I HA -0.083 4.085 4.170 -0.004 0.000 0.247 356 I C 2.308 178.413 176.117 -0.021 0.000 1.099 356 I CA 0.706 61.990 61.300 -0.028 0.000 1.422 356 I CB -0.678 37.302 38.000 -0.033 0.000 1.112 356 I HN 0.163 nan 8.210 nan 0.000 0.430 357 L N 0.391 121.600 121.223 -0.024 0.000 2.362 357 L HA -0.098 4.240 4.340 -0.004 0.000 0.219 357 L C 2.624 179.481 176.870 -0.022 0.000 1.134 357 L CA 0.659 55.488 54.840 -0.019 0.000 0.807 357 L CB -0.524 41.507 42.059 -0.046 0.000 0.927 357 L HN 0.166 nan 8.230 nan 0.000 0.447 358 R N 1.082 121.566 120.500 -0.026 0.000 2.075 358 R HA -0.126 4.211 4.340 -0.004 0.000 0.232 358 R C 1.751 178.039 176.300 -0.020 0.000 1.126 358 R CA 1.196 57.280 56.100 -0.026 0.000 0.963 358 R CB 0.052 30.336 30.300 -0.026 0.000 0.858 358 R HN 0.300 nan 8.270 nan 0.000 0.435 359 K N 0.779 121.169 120.400 -0.017 0.000 2.522 359 K HA 0.036 4.354 4.320 -0.004 0.000 0.194 359 K C -0.417 176.179 176.600 -0.008 0.000 1.026 359 K CA 0.412 56.691 56.287 -0.014 0.000 1.119 359 K CB 0.190 32.680 32.500 -0.016 0.000 0.856 359 K HN 0.203 nan 8.250 nan 0.000 0.513 360 E N 1.599 121.798 120.200 -0.002 0.000 2.312 360 E HA 0.188 4.536 4.350 -0.004 0.000 0.267 360 E C -0.960 175.647 176.600 0.010 0.000 0.894 360 E CA -1.151 55.257 56.400 0.013 0.000 0.773 360 E CB 1.763 31.485 29.700 0.037 0.000 1.241 360 E HN 0.004 nan 8.360 nan 0.000 0.432 361 R N 0.979 121.491 120.500 0.019 0.000 2.408 361 R HA 0.328 4.666 4.340 -0.004 0.000 0.308 361 R C -0.575 175.729 176.300 0.006 0.000 1.210 361 R CA -0.265 55.838 56.100 0.005 0.000 1.115 361 R CB -0.299 30.006 30.300 0.008 0.000 1.127 361 R HN 0.399 nan 8.270 nan 0.000 0.523 362 V N -0.621 119.274 119.914 -0.033 0.000 3.206 362 V HA 0.637 4.755 4.120 -0.004 0.000 0.305 362 V C -0.763 175.219 176.094 -0.186 0.000 1.257 362 V CA -0.879 61.377 62.300 -0.074 0.000 1.057 362 V CB 2.282 34.092 31.823 -0.022 0.000 1.075 362 V HN 0.478 nan 8.190 nan 0.000 0.443 363 T N 1.889 116.225 114.554 -0.363 0.000 2.788 363 T HA 0.643 4.991 4.350 -0.004 0.000 0.296 363 T C -0.407 174.135 174.700 -0.263 0.000 1.009 363 T CA -0.241 61.585 62.100 -0.458 0.000 0.949 363 T CB 0.982 69.230 68.868 -1.034 0.000 0.946 363 T HN 0.750 nan 8.240 nan 0.000 0.453 364 V N 4.212 124.049 119.914 -0.130 0.000 2.472 364 V HA 0.452 4.570 4.120 -0.004 0.000 0.290 364 V C 0.118 176.203 176.094 -0.015 0.000 1.037 364 V CA -0.794 61.464 62.300 -0.070 0.000 0.908 364 V CB 1.743 33.508 31.823 -0.096 0.000 0.985 364 V HN 0.612 nan 8.190 nan 0.000 0.454 365 V N 4.187 124.115 119.914 0.024 0.000 2.370 365 V HA 0.663 4.781 4.120 -0.004 0.000 0.283 365 V C 0.242 176.291 176.094 -0.076 0.000 1.023 365 V CA -0.051 62.272 62.300 0.038 0.000 0.857 365 V CB 1.543 33.452 31.823 0.143 0.000 0.985 365 V HN 1.060 nan 8.190 nan 0.000 0.443 366 T N 1.348 115.795 114.554 -0.179 0.000 2.896 366 T HA 0.378 4.726 4.350 -0.004 0.000 0.297 366 T C 0.668 175.010 174.700 -0.597 0.000 1.108 366 T CA -0.436 61.419 62.100 -0.408 0.000 1.004 366 T CB 2.217 70.929 68.868 -0.260 0.000 1.159 366 T HN 0.657 nan 8.240 nan 0.000 0.499 367 E N 0.281 119.944 120.200 -0.896 0.000 2.023 367 E HA -0.157 4.191 4.350 -0.004 0.000 0.196 367 E C 1.613 178.056 176.600 -0.262 0.000 1.003 367 E CA 1.678 57.696 56.400 -0.636 0.000 0.809 367 E CB 0.129 29.562 29.700 -0.444 0.000 0.755 367 E HN 0.670 nan 8.360 nan 0.000 0.449 368 E N 0.045 120.122 120.200 -0.204 0.000 2.016 368 E HA -0.122 4.226 4.350 -0.004 0.000 0.190 368 E C 2.122 178.667 176.600 -0.092 0.000 0.985 368 E CA 1.239 57.571 56.400 -0.113 0.000 0.802 368 E CB -0.646 29.001 29.700 -0.089 0.000 0.762 368 E HN 0.123 nan 8.360 nan 0.000 0.448 369 S N -0.352 115.288 115.700 -0.100 0.000 2.478 369 S HA 0.191 4.659 4.470 -0.004 0.000 0.222 369 S C 1.198 175.760 174.600 -0.063 0.000 1.008 369 S CA 1.238 59.397 58.200 -0.069 0.000 0.928 369 S CB -0.071 63.091 63.200 -0.064 0.000 0.781 369 S HN 0.463 nan 8.310 nan 0.000 0.518 370 G N 0.396 109.142 108.800 -0.090 0.000 2.520 370 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.248 370 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.248 370 G C -0.392 174.492 174.900 -0.026 0.000 1.161 370 G CA -0.268 44.800 45.100 -0.054 0.000 0.946 370 G HN 1.046 nan 8.290 nan 0.000 0.565 371 V N 1.703 121.624 119.914 0.012 0.000 2.461 371 V HA 0.691 4.809 4.120 -0.004 0.000 0.275 371 V C 0.637 176.732 176.094 0.002 0.000 1.047 371 V CA -0.067 62.252 62.300 0.032 0.000 0.955 371 V CB 0.883 32.750 31.823 0.073 0.000 0.988 371 V HN 0.685 nan 8.190 nan 0.000 0.471 372 L N 4.129 125.340 121.223 -0.021 0.000 2.482 372 L HA 0.821 5.159 4.340 -0.004 0.000 0.263 372 L C 0.376 177.208 176.870 -0.064 0.000 0.957 372 L CA -0.186 54.630 54.840 -0.039 0.000 0.836 372 L CB 2.081 44.112 42.059 -0.047 0.000 1.324 372 L HN 0.976 nan 8.230 nan 0.000 0.406 373 G N 2.472 111.237 108.800 -0.059 0.000 2.796 373 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.571 373 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.571 373 G C -0.166 174.677 174.900 -0.095 0.000 1.370 373 G CA 0.255 45.310 45.100 -0.075 0.000 0.856 373 G HN 1.021 nan 8.290 nan 0.000 0.538 374 E N -1.073 119.068 120.200 -0.098 0.000 2.862 374 E HA 0.452 4.800 4.350 -0.004 0.000 0.204 374 E C 0.967 177.499 176.600 -0.112 0.000 0.966 374 E CA 0.053 56.395 56.400 -0.097 0.000 1.257 374 E CB 0.258 29.934 29.700 -0.041 0.000 1.053 374 E HN 1.255 nan 8.360 nan 0.000 0.487 375 G N 1.780 110.495 108.800 -0.142 0.000 2.664 375 G HA2 0.027 3.985 3.960 -0.004 0.000 0.242 375 G HA3 0.027 3.985 3.960 -0.004 0.000 0.242 375 G C 0.522 175.338 174.900 -0.140 0.000 1.225 375 G CA 0.267 45.303 45.100 -0.108 0.000 0.849 375 G HN 0.295 nan 8.290 nan 0.000 0.581 376 D N -1.035 119.359 120.400 -0.010 0.000 2.323 376 D HA -0.087 4.550 4.640 -0.004 0.000 0.209 376 D C 0.906 177.329 176.300 0.206 0.000 0.973 376 D CA 0.101 54.161 54.000 0.100 0.000 0.874 376 D CB -0.099 40.770 40.800 0.115 0.000 0.930 376 D HN 0.101 nan 8.370 nan 0.000 0.521 377 V N 1.545 121.546 119.914 0.146 0.000 2.364 377 V HA 0.233 4.351 4.120 -0.004 0.000 0.272 377 V C -0.135 176.032 176.094 0.122 0.000 1.036 377 V CA -0.706 61.757 62.300 0.271 0.000 0.880 377 V CB 0.264 32.292 31.823 0.341 0.000 0.991 377 V HN -0.100 nan 8.190 nan 0.000 0.460 378 F N 3.721 123.763 119.950 0.153 0.000 2.399 378 F HA 0.516 5.041 4.527 -0.003 0.000 0.342 378 F C 0.298 176.216 175.800 0.197 0.000 1.106 378 F CA -0.246 57.854 58.000 0.166 0.000 1.196 378 F CB 1.490 40.578 39.000 0.146 0.000 1.163 378 F HN 0.185 nan 8.300 nan 0.000 0.547 379 V N 2.973 123.026 119.914 0.230 0.000 2.483 379 V HA 0.596 4.714 4.120 -0.004 0.000 0.297 379 V C -0.346 175.694 176.094 -0.088 0.000 1.027 379 V CA -1.062 61.192 62.300 -0.076 0.000 0.855 379 V CB 1.462 33.079 31.823 -0.345 0.000 0.995 379 V HN 0.862 nan 8.190 nan 0.000 0.424 380 A N 5.412 128.048 122.820 -0.308 0.000 2.269 380 A HA 0.803 5.121 4.320 -0.004 0.000 0.302 380 A C -0.867 176.574 177.584 -0.239 0.000 1.266 380 A CA -0.269 51.510 52.037 -0.430 0.000 0.894 380 A CB 0.546 18.984 19.000 -0.937 0.000 1.147 380 A HN 0.872 nan 8.150 nan 0.000 0.537 381 L N 2.496 123.636 121.223 -0.138 0.000 2.356 381 L HA 0.604 4.941 4.340 -0.004 0.000 0.277 381 L C -1.189 175.638 176.870 -0.071 0.000 0.996 381 L CA -0.213 54.557 54.840 -0.116 0.000 0.822 381 L CB 1.913 43.886 42.059 -0.142 0.000 1.256 381 L HN 0.573 nan 8.230 nan 0.000 0.413 382 D N 6.424 126.820 120.400 -0.007 0.000 2.460 382 D HA 0.417 5.055 4.640 -0.004 0.000 0.232 382 D C -2.064 174.246 176.300 0.017 0.000 1.079 382 D CA -1.954 52.053 54.000 0.012 0.000 0.864 382 D CB 2.159 43.016 40.800 0.096 0.000 1.048 382 D HN 0.323 nan 8.370 nan 0.000 0.523 383 P HA -0.015 nan 4.420 nan 0.000 0.220 383 P C 0.104 177.437 177.300 0.055 0.000 1.148 383 P CA 0.338 63.445 63.100 0.013 0.000 0.803 383 P CB 0.397 32.084 31.700 -0.021 0.000 0.782 384 L N -0.007 121.245 121.223 0.049 0.000 2.563 384 L HA 0.407 4.745 4.340 -0.004 0.000 0.259 384 L C -1.502 175.420 176.870 0.087 0.000 1.034 384 L CA -1.095 53.791 54.840 0.076 0.000 0.899 384 L CB 0.742 42.814 42.059 0.021 0.000 1.159 384 L HN -0.324 nan 8.230 nan 0.000 0.456 385 D N 3.511 123.985 120.400 0.124 0.000 2.380 385 D HA 0.608 5.246 4.640 -0.004 0.000 0.230 385 D C 0.901 177.297 176.300 0.160 0.000 1.154 385 D CA 0.988 55.055 54.000 0.112 0.000 0.859 385 D CB 0.639 41.485 40.800 0.077 0.000 1.045 385 D HN 0.875 nan 8.370 nan 0.000 0.495 386 G N 2.607 111.500 108.800 0.156 0.000 2.245 386 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.130 386 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.130 386 G C 1.081 176.073 174.900 0.154 0.000 1.040 386 G CA 0.062 45.290 45.100 0.212 0.000 0.713 386 G HN 0.506 nan 8.290 nan 0.000 0.488 387 T N 0.298 114.909 114.554 0.095 0.000 2.665 387 T HA -0.178 4.170 4.350 -0.004 0.000 0.268 387 T C 1.929 176.661 174.700 0.054 0.000 1.035 387 T CA 1.899 64.010 62.100 0.019 0.000 1.151 387 T CB -0.230 68.663 68.868 0.042 0.000 0.862 387 T HN 0.538 nan 8.240 nan 0.000 0.438 388 F N 2.349 122.306 119.950 0.011 0.000 2.120 388 F HA -0.179 4.346 4.527 -0.003 0.000 0.300 388 F C 1.976 177.797 175.800 0.035 0.000 1.095 388 F CA 1.457 59.473 58.000 0.027 0.000 1.249 388 F CB -0.590 38.446 39.000 0.060 0.000 0.995 388 F HN 0.220 nan 8.300 nan 0.000 0.480 389 N N -0.174 118.645 118.700 0.197 0.000 2.142 389 N HA -0.136 4.602 4.740 -0.004 0.000 0.186 389 N C 2.035 177.561 175.510 0.028 0.000 1.023 389 N CA 0.915 54.060 53.050 0.158 0.000 0.852 389 N CB -0.397 38.296 38.487 0.343 0.000 0.998 389 N HN 0.353 nan 8.380 nan 0.000 0.424 390 A N 1.027 123.717 122.820 -0.216 0.000 1.883 390 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 390 A C 2.367 179.781 177.584 -0.284 0.000 1.186 390 A CA 2.269 53.925 52.037 -0.634 0.000 0.624 390 A CB -1.394 16.999 19.000 -1.012 0.000 0.822 390 A HN 0.494 nan 8.150 nan 0.000 0.444 391 T N -2.990 111.427 114.554 -0.229 0.000 2.962 391 T HA -0.072 4.276 4.350 -0.004 0.000 0.270 391 T C 1.524 176.109 174.700 -0.191 0.000 1.088 391 T CA 1.168 63.155 62.100 -0.187 0.000 1.127 391 T CB -0.194 68.566 68.868 -0.180 0.000 0.883 391 T HN 0.335 nan 8.240 nan 0.000 0.493 392 R N 1.111 121.475 120.500 -0.227 0.000 2.334 392 R HA 0.363 4.700 4.340 -0.004 0.000 0.216 392 R C 1.649 177.912 176.300 -0.062 0.000 0.905 392 R CA 0.144 56.129 56.100 -0.192 0.000 1.064 392 R CB -0.780 29.351 30.300 -0.282 0.000 1.046 392 R HN 0.599 nan 8.270 nan 0.000 0.508 393 G N 2.006 110.796 108.800 -0.017 0.000 2.314 393 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.292 393 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.292 393 G C -0.069 174.910 174.900 0.132 0.000 1.059 393 G CA 0.045 45.191 45.100 0.076 0.000 0.982 393 G HN 0.297 nan 8.290 nan 0.000 0.505 394 I N 1.228 121.914 120.570 0.193 0.000 2.339 394 I HA 0.262 4.430 4.170 -0.004 0.000 0.290 394 I C -1.487 174.786 176.117 0.260 0.000 0.994 394 I CA -2.609 58.810 61.300 0.198 0.000 1.191 394 I CB 2.140 40.248 38.000 0.181 0.000 1.343 394 I HN -0.073 nan 8.210 nan 0.000 0.458 395 P HA 0.054 nan 4.420 nan 0.000 0.249 395 P C -0.493 176.748 177.300 -0.098 0.000 1.686 395 P CA 0.250 63.339 63.100 -0.018 0.000 0.873 395 P CB -0.263 31.436 31.700 -0.001 0.000 1.828 396 V N 2.342 122.244 119.914 -0.020 0.000 2.516 396 V HA 0.362 4.480 4.120 -0.004 0.000 0.271 396 V C -0.838 175.311 176.094 0.091 0.000 0.992 396 V CA -0.636 61.659 62.300 -0.008 0.000 0.857 396 V CB 0.293 32.194 31.823 0.130 0.000 1.047 396 V HN 0.273 nan 8.190 nan 0.000 0.455 397 Y N 1.105 121.434 120.300 0.049 0.000 2.604 397 Y HA 0.863 5.411 4.550 -0.004 0.000 0.331 397 Y C -0.685 175.243 175.900 0.047 0.000 1.158 397 Y CA -0.960 57.170 58.100 0.050 0.000 1.056 397 Y CB 1.313 39.815 38.460 0.070 0.000 1.330 397 Y HN 0.203 nan 8.280 nan 0.000 0.457 398 S N 0.498 116.334 115.700 0.227 0.000 2.607 398 S HA 0.744 5.212 4.470 -0.004 0.000 0.273 398 S C -1.209 173.513 174.600 0.203 0.000 1.148 398 S CA -0.925 57.375 58.200 0.168 0.000 0.833 398 S CB 2.092 65.332 63.200 0.066 0.000 1.130 398 S HN 0.704 nan 8.310 nan 0.000 0.470 399 V N 1.697 121.755 119.914 0.240 0.000 2.607 399 V HA 0.760 4.878 4.120 -0.004 0.000 0.289 399 V C 0.257 176.470 176.094 0.199 0.000 1.053 399 V CA -0.524 61.901 62.300 0.207 0.000 0.996 399 V CB 1.358 33.317 31.823 0.227 0.000 0.995 399 V HN 0.793 nan 8.190 nan 0.000 0.476 400 S N 4.427 120.211 115.700 0.140 0.000 2.532 400 S HA 0.804 5.272 4.470 -0.004 0.000 0.299 400 S C -1.193 173.472 174.600 0.108 0.000 1.105 400 S CA -0.592 57.684 58.200 0.127 0.000 1.018 400 S CB 0.924 64.155 63.200 0.051 0.000 1.021 400 S HN 0.615 nan 8.310 nan 0.000 0.483 401 L N 3.764 125.092 121.223 0.176 0.000 2.381 401 L HA 0.647 4.985 4.340 -0.004 0.000 0.274 401 L C -0.879 176.039 176.870 0.080 0.000 0.988 401 L CA -0.658 54.226 54.840 0.073 0.000 0.824 401 L CB 1.988 44.153 42.059 0.177 0.000 1.263 401 L HN 0.789 nan 8.230 nan 0.000 0.410 402 C N 4.050 123.286 119.300 -0.105 0.000 2.364 402 C HA 0.710 5.168 4.460 -0.004 0.000 0.324 402 C C -0.791 174.180 174.990 -0.031 0.000 1.234 402 C CA -0.629 58.376 59.018 -0.023 0.000 1.417 402 C CB 0.080 27.789 27.740 -0.051 0.000 2.101 402 C HN 0.564 nan 8.230 nan 0.000 0.466 403 F N 3.757 123.591 119.950 -0.192 0.000 2.469 403 F HA 0.696 5.221 4.527 -0.003 0.000 0.332 403 F C 0.555 176.116 175.800 -0.398 0.000 1.103 403 F CA -0.432 57.404 58.000 -0.273 0.000 0.979 403 F CB 1.850 40.489 39.000 -0.603 0.000 1.137 403 F HN 0.519 nan 8.300 nan 0.000 0.463 404 S N 1.342 117.127 115.700 0.142 0.000 2.541 404 S HA 0.414 4.882 4.470 -0.004 0.000 0.280 404 S C -0.327 174.395 174.600 0.204 0.000 1.112 404 S CA -0.489 57.741 58.200 0.051 0.000 0.925 404 S CB 0.535 63.556 63.200 -0.298 0.000 1.067 404 S HN 0.466 nan 8.310 nan 0.000 0.479 405 Y N 2.476 122.968 120.300 0.321 0.000 2.553 405 Y HA 0.243 4.791 4.550 -0.003 0.000 0.303 405 Y C 1.463 177.425 175.900 0.104 0.000 1.194 405 Y CA 0.446 58.651 58.100 0.175 0.000 1.305 405 Y CB -0.359 38.131 38.460 0.051 0.000 1.045 405 Y HN 0.647 nan 8.280 nan 0.000 0.514 406 S N -2.326 113.447 115.700 0.121 0.000 2.727 406 S HA 0.208 4.676 4.470 -0.004 0.000 0.278 406 S C -0.043 174.255 174.600 -0.505 0.000 1.186 406 S CA -0.716 57.441 58.200 -0.072 0.000 0.836 406 S CB 1.072 64.218 63.200 -0.089 0.000 1.186 406 S HN -0.054 nan 8.310 nan 0.000 0.499 407 D N 0.671 120.579 120.400 -0.820 0.000 2.352 407 D HA 0.256 4.894 4.640 -0.004 0.000 0.232 407 D C -0.164 175.725 176.300 -0.686 0.000 1.055 407 D CA 0.569 53.880 54.000 -1.148 0.000 0.891 407 D CB -0.129 40.103 40.800 -0.946 0.000 0.897 407 D HN 0.400 nan 8.370 nan 0.000 0.529 408 K N -0.134 119.924 120.400 -0.570 0.000 2.426 408 K HA 0.164 4.482 4.320 -0.004 0.000 0.251 408 K C 0.332 176.710 176.600 -0.370 0.000 0.941 408 K CA -0.879 55.185 56.287 -0.372 0.000 0.808 408 K CB 2.361 34.745 32.500 -0.193 0.000 1.265 408 K HN -0.173 nan 8.250 nan 0.000 0.432 409 L N 3.516 124.635 121.223 -0.173 0.000 2.127 409 L HA -0.184 4.154 4.340 -0.004 0.000 0.211 409 L C 2.142 179.009 176.870 -0.006 0.000 1.089 409 L CA 1.960 56.781 54.840 -0.031 0.000 0.757 409 L CB -0.428 41.707 42.059 0.126 0.000 0.899 409 L HN 0.674 nan 8.230 nan 0.000 0.434 410 K N -1.826 118.570 120.400 -0.006 0.000 2.280 410 K HA -0.151 4.167 4.320 -0.004 0.000 0.202 410 K C 0.625 177.261 176.600 0.061 0.000 1.047 410 K CA 1.603 57.917 56.287 0.045 0.000 0.942 410 K CB -0.394 32.123 32.500 0.029 0.000 0.739 410 K HN 0.316 nan 8.250 nan 0.000 0.457 411 D N 1.362 121.764 120.400 0.003 0.000 2.358 411 D HA 0.137 4.775 4.640 -0.004 0.000 0.224 411 D C -0.248 176.100 176.300 0.081 0.000 1.123 411 D CA 0.071 54.114 54.000 0.073 0.000 0.833 411 D CB 0.569 41.403 40.800 0.057 0.000 0.946 411 D HN 0.369 nan 8.370 nan 0.000 0.505 412 A N 0.659 123.480 122.820 0.003 0.000 2.488 412 A HA 0.261 4.579 4.320 -0.004 0.000 0.249 412 A C 0.469 177.972 177.584 -0.134 0.000 1.083 412 A CA -0.126 51.803 52.037 -0.181 0.000 0.768 412 A CB -0.215 18.540 19.000 -0.408 0.000 1.017 412 A HN 0.299 nan 8.150 nan 0.000 0.496 413 F N -0.021 119.718 119.950 -0.350 0.000 2.746 413 F HA 0.668 5.193 4.527 -0.003 0.000 0.320 413 F C -0.385 175.439 175.800 0.041 0.000 1.097 413 F CA -0.822 57.125 58.000 -0.088 0.000 1.195 413 F CB 0.308 39.234 39.000 -0.123 0.000 1.056 413 F HN 0.362 nan 8.300 nan 0.000 0.562 414 F N 0.792 120.189 119.950 -0.921 0.000 2.650 414 F HA 0.704 5.229 4.527 -0.003 0.000 0.310 414 F C -0.589 175.006 175.800 -0.341 0.000 1.112 414 F CA -0.895 56.813 58.000 -0.487 0.000 0.986 414 F CB 1.941 40.532 39.000 -0.681 0.000 1.285 414 F HN 0.101 nan 8.300 nan 0.000 0.440 415 G N 2.940 111.407 108.800 -0.555 0.000 2.719 415 G HA2 0.552 4.510 3.960 -0.004 0.000 0.298 415 G HA3 0.552 4.510 3.960 -0.004 0.000 0.298 415 G C -2.783 172.032 174.900 -0.142 0.000 1.411 415 G CA -0.720 44.312 45.100 -0.114 0.000 0.991 415 G HN 0.766 nan 8.290 nan 0.000 0.509 416 Y N 1.117 121.416 120.300 -0.002 0.000 2.436 416 Y HA 0.540 5.088 4.550 -0.003 0.000 0.327 416 Y C -1.499 174.507 175.900 0.177 0.000 1.138 416 Y CA -0.744 57.443 58.100 0.145 0.000 1.042 416 Y CB 2.099 40.754 38.460 0.326 0.000 1.302 416 Y HN 0.563 nan 8.280 nan 0.000 0.439 417 V N 6.744 126.619 119.914 -0.065 0.000 2.569 417 V HA 0.307 4.425 4.120 -0.004 0.000 0.301 417 V C -1.618 174.458 176.094 -0.030 0.000 1.044 417 V CA -0.857 61.460 62.300 0.028 0.000 0.874 417 V CB 1.706 33.530 31.823 0.001 0.000 1.002 417 V HN 0.674 nan 8.190 nan 0.000 0.424 418 Y N 4.886 125.153 120.300 -0.055 0.000 2.328 418 Y HA 0.508 5.056 4.550 -0.004 0.000 0.333 418 Y C 0.230 176.154 175.900 0.040 0.000 0.958 418 Y CA -0.578 57.503 58.100 -0.032 0.000 1.167 418 Y CB 1.309 39.843 38.460 0.124 0.000 1.151 418 Y HN 0.740 nan 8.280 nan 0.000 0.470 419 N N 6.118 124.672 118.700 -0.245 0.000 2.442 419 N HA 0.053 4.791 4.740 -0.004 0.000 0.265 419 N C -0.044 175.321 175.510 -0.242 0.000 1.138 419 N CA 0.299 53.237 53.050 -0.186 0.000 0.956 419 N CB 0.950 39.337 38.487 -0.166 0.000 1.067 419 N HN 0.974 nan 8.380 nan 0.000 0.474 420 L N 2.818 124.016 121.223 -0.042 0.000 2.599 420 L HA 0.140 4.478 4.340 -0.004 0.000 0.230 420 L C 1.821 178.668 176.870 -0.038 0.000 1.141 420 L CA 0.438 55.353 54.840 0.125 0.000 0.877 420 L CB -0.046 42.213 42.059 0.333 0.000 1.009 420 L HN 0.648 nan 8.230 nan 0.000 0.447 421 A N -0.986 121.640 122.820 -0.323 0.000 2.303 421 A HA 0.063 4.381 4.320 -0.004 0.000 0.217 421 A C 1.956 179.452 177.584 -0.146 0.000 1.205 421 A CA 1.011 52.891 52.037 -0.262 0.000 0.875 421 A CB -0.189 18.520 19.000 -0.485 0.000 0.910 421 A HN 0.377 nan 8.150 nan 0.000 0.501 422 T N -6.745 107.706 114.554 -0.171 0.000 2.992 422 T HA 0.406 4.754 4.350 -0.004 0.000 0.255 422 T C 1.415 176.013 174.700 -0.170 0.000 0.938 422 T CA 1.161 63.177 62.100 -0.140 0.000 0.895 422 T CB 0.173 68.960 68.868 -0.135 0.000 1.221 422 T HN 1.630 nan 8.240 nan 0.000 0.512 423 G N 1.820 110.447 108.800 -0.289 0.000 2.159 423 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.256 423 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.256 423 G C -0.347 174.219 174.900 -0.555 0.000 0.977 423 G CA 0.121 44.988 45.100 -0.389 0.000 0.652 423 G HN 0.630 nan 8.290 nan 0.000 0.531 424 D N 0.986 121.078 120.400 -0.514 0.000 2.417 424 D HA 0.255 4.893 4.640 -0.004 0.000 0.250 424 D C 0.321 176.210 176.300 -0.685 0.000 1.166 424 D CA 0.583 54.277 54.000 -0.509 0.000 0.881 424 D CB 0.974 41.529 40.800 -0.408 0.000 1.164 424 D HN 0.535 nan 8.370 nan 0.000 0.467 425 E N 3.166 123.042 120.200 -0.540 0.000 2.129 425 E HA 0.187 4.535 4.350 -0.004 0.000 0.268 425 E C -1.284 175.070 176.600 -0.409 0.000 0.900 425 E CA -0.657 55.542 56.400 -0.335 0.000 0.755 425 E CB 0.633 30.370 29.700 0.062 0.000 1.117 425 E HN 0.306 nan 8.360 nan 0.000 0.410 426 Y N 3.846 124.044 120.300 -0.170 0.000 2.352 426 Y HA 0.385 4.933 4.550 -0.003 0.000 0.339 426 Y C -0.301 175.564 175.900 -0.058 0.000 0.992 426 Y CA -0.675 57.361 58.100 -0.106 0.000 1.100 426 Y CB 1.030 39.411 38.460 -0.130 0.000 1.192 426 Y HN 0.437 nan 8.280 nan 0.000 0.458 427 Y N -0.160 120.198 120.300 0.098 0.000 2.705 427 Y HA 0.961 5.508 4.550 -0.004 0.000 0.332 427 Y C -1.677 174.279 175.900 0.093 0.000 1.221 427 Y CA -2.031 56.096 58.100 0.045 0.000 1.059 427 Y CB 1.252 39.826 38.460 0.189 0.000 1.298 427 Y HN 0.684 nan 8.280 nan 0.000 0.459 428 A N 1.518 124.395 122.820 0.095 0.000 2.540 428 A HA 0.702 5.020 4.320 -0.004 0.000 0.297 428 A C -1.708 176.056 177.584 0.301 0.000 1.056 428 A CA -0.023 52.075 52.037 0.103 0.000 0.700 428 A CB 1.282 20.237 19.000 -0.075 0.000 1.280 428 A HN 1.016 nan 8.150 nan 0.000 0.398 429 D N 0.432 121.083 120.400 0.419 0.000 3.543 429 D HA 0.392 5.030 4.640 -0.004 0.000 0.249 429 D C 1.228 177.761 176.300 0.389 0.000 1.444 429 D CA 0.696 55.028 54.000 0.555 0.000 1.032 429 D CB -0.376 40.845 40.800 0.702 0.000 1.283 429 D HN 0.578 nan 8.370 nan 0.000 0.639 430 S N -0.804 115.113 115.700 0.361 0.000 2.470 430 S HA -0.034 4.434 4.470 -0.004 0.000 0.225 430 S C 1.672 176.379 174.600 0.179 0.000 1.006 430 S CA 0.956 59.304 58.200 0.246 0.000 0.934 430 S CB -0.819 62.522 63.200 0.234 0.000 0.778 430 S HN 0.520 nan 8.310 nan 0.000 0.517 431 S N 0.611 116.450 115.700 0.232 0.000 2.603 431 S HA 0.531 4.999 4.470 -0.004 0.000 0.220 431 S C 1.162 175.823 174.600 0.100 0.000 0.967 431 S CA 0.171 58.494 58.200 0.205 0.000 0.920 431 S CB -0.621 62.771 63.200 0.319 0.000 0.773 431 S HN 1.366 nan 8.310 nan 0.000 0.529 432 G N 0.386 109.202 108.800 0.026 0.000 2.306 432 G HA2 0.393 4.351 3.960 -0.004 0.000 0.262 432 G HA3 0.393 4.351 3.960 -0.004 0.000 0.262 432 G C -0.807 173.868 174.900 -0.374 0.000 1.263 432 G CA -0.500 44.464 45.100 -0.226 0.000 1.088 432 G HN 1.183 nan 8.290 nan 0.000 0.489 433 A N -0.846 121.604 122.820 -0.617 0.000 2.355 433 A HA 0.937 5.255 4.320 -0.004 0.000 0.324 433 A C -1.238 175.833 177.584 -0.854 0.000 1.117 433 A CA -0.498 51.209 52.037 -0.551 0.000 0.785 433 A CB 1.204 20.000 19.000 -0.339 0.000 1.254 433 A HN 1.415 nan 8.150 nan 0.000 0.453 434 Y N -0.105 119.958 120.300 -0.394 0.000 2.512 434 Y HA 0.689 5.237 4.550 -0.003 0.000 0.348 434 Y C 0.236 176.012 175.900 -0.207 0.000 0.990 434 Y CA -0.701 57.186 58.100 -0.355 0.000 1.033 434 Y CB 2.048 40.138 38.460 -0.617 0.000 1.259 434 Y HN 0.738 nan 8.280 nan 0.000 0.461 435 R N 2.248 122.757 120.500 0.014 0.000 2.393 435 R HA 0.332 4.670 4.340 -0.004 0.000 0.315 435 R C -0.626 175.628 176.300 -0.076 0.000 0.952 435 R CA -0.426 55.618 56.100 -0.093 0.000 0.842 435 R CB 0.382 30.651 30.300 -0.051 0.000 1.163 435 R HN 0.897 nan 8.270 nan 0.000 0.450 436 N N 3.069 121.697 118.700 -0.120 0.000 2.708 436 N HA -0.230 4.508 4.740 -0.004 0.000 0.251 436 N C 0.525 176.060 175.510 0.043 0.000 1.017 436 N CA 1.664 54.690 53.050 -0.041 0.000 0.742 436 N CB -0.954 37.481 38.487 -0.087 0.000 0.943 436 N HN 1.095 nan 8.380 nan 0.000 0.539 437 G N -0.753 108.110 108.800 0.105 0.000 2.176 437 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.253 437 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.253 437 G C -0.228 174.763 174.900 0.151 0.000 0.979 437 G CA 0.684 45.848 45.100 0.106 0.000 0.641 437 G HN 0.845 nan 8.290 nan 0.000 0.530 438 E N 0.101 120.389 120.200 0.146 0.000 2.199 438 E HA 0.733 5.081 4.350 -0.004 0.000 0.269 438 E C 0.358 177.011 176.600 0.088 0.000 0.899 438 E CA -1.321 55.155 56.400 0.127 0.000 0.772 438 E CB 1.026 30.750 29.700 0.040 0.000 1.155 438 E HN 0.034 nan 8.360 nan 0.000 0.408 439 R N 2.432 122.945 120.500 0.020 0.000 2.566 439 R HA 0.151 4.489 4.340 -0.004 0.000 0.273 439 R C -0.331 175.870 176.300 -0.164 0.000 0.981 439 R CA 0.528 56.508 56.100 -0.201 0.000 1.091 439 R CB -0.387 29.824 30.300 -0.149 0.000 0.924 439 R HN 0.642 nan 8.270 nan 0.000 0.411 440 I N -0.939 119.492 120.570 -0.232 0.000 2.828 440 I HA 0.682 4.850 4.170 -0.004 0.000 0.302 440 I C -0.993 175.003 176.117 -0.201 0.000 1.101 440 I CA -1.030 60.170 61.300 -0.168 0.000 1.031 440 I CB 2.855 40.783 38.000 -0.119 0.000 1.231 440 I HN 0.630 nan 8.210 nan 0.000 0.427 441 E N 3.407 123.503 120.200 -0.174 0.000 2.366 441 E HA 0.585 4.933 4.350 -0.004 0.000 0.278 441 E C -0.568 175.906 176.600 -0.210 0.000 0.923 441 E CA -1.125 55.162 56.400 -0.188 0.000 0.761 441 E CB 1.906 31.520 29.700 -0.142 0.000 1.231 441 E HN 0.702 nan 8.360 nan 0.000 0.443 442 V N 0.245 119.998 119.914 -0.268 0.000 3.566 442 V HA 0.324 4.442 4.120 -0.004 0.000 0.301 442 V C 0.621 176.631 176.094 -0.140 0.000 1.105 442 V CA -0.092 62.020 62.300 -0.313 0.000 1.142 442 V CB 0.746 32.326 31.823 -0.404 0.000 1.107 442 V HN 0.903 nan 8.190 nan 0.000 0.481 443 S N 0.487 116.147 115.700 -0.066 0.000 2.632 443 S HA 0.257 4.724 4.470 -0.004 0.000 0.267 443 S C 0.228 174.835 174.600 0.012 0.000 1.276 443 S CA 0.068 58.260 58.200 -0.014 0.000 0.998 443 S CB 0.985 64.197 63.200 0.020 0.000 0.953 443 S HN 1.119 nan 8.310 nan 0.000 0.547 444 D N 0.091 120.496 120.400 0.008 0.000 2.690 444 D HA 0.274 4.912 4.640 -0.004 0.000 0.236 444 D C 0.417 176.740 176.300 0.038 0.000 1.218 444 D CA -0.388 53.624 54.000 0.020 0.000 0.829 444 D CB -0.585 40.220 40.800 0.008 0.000 1.009 444 D HN 0.684 nan 8.370 nan 0.000 0.482 445 A N 0.895 123.749 122.820 0.056 0.000 2.752 445 A HA 0.040 4.358 4.320 -0.004 0.000 0.292 445 A C 0.860 178.491 177.584 0.079 0.000 1.597 445 A CA -0.236 51.840 52.037 0.066 0.000 1.241 445 A CB -0.457 18.595 19.000 0.087 0.000 1.061 445 A HN 0.363 nan 8.150 nan 0.000 0.576 446 E N 0.815 121.054 120.200 0.065 0.000 2.476 446 E HA 0.022 4.370 4.350 -0.004 0.000 0.191 446 E C -0.115 176.528 176.600 0.071 0.000 1.064 446 E CA 0.023 56.463 56.400 0.067 0.000 0.866 446 E CB 0.364 30.095 29.700 0.052 0.000 0.952 446 E HN 0.605 nan 8.360 nan 0.000 0.492 447 E N 0.233 120.483 120.200 0.083 0.000 2.222 447 E HA 0.227 4.575 4.350 -0.004 0.000 0.267 447 E C 0.857 177.523 176.600 0.110 0.000 0.963 447 E CA -0.478 55.979 56.400 0.095 0.000 0.837 447 E CB 1.505 31.278 29.700 0.121 0.000 1.183 447 E HN 0.002 nan 8.360 nan 0.000 0.403 448 L N 0.822 122.096 121.223 0.084 0.000 2.156 448 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 448 L C 0.944 177.864 176.870 0.083 0.000 1.095 448 L CA 0.700 55.561 54.840 0.034 0.000 0.770 448 L CB -0.140 41.874 42.059 -0.076 0.000 0.914 448 L HN 0.504 nan 8.230 nan 0.000 0.439 449 Y N 2.253 122.550 120.300 -0.005 0.000 2.525 449 Y HA 0.080 4.627 4.550 -0.004 0.000 0.337 449 Y C 0.347 176.317 175.900 0.118 0.000 1.248 449 Y CA -1.384 56.740 58.100 0.040 0.000 1.882 449 Y CB -0.672 37.799 38.460 0.018 0.000 1.811 449 Y HN 0.230 nan 8.280 nan 0.000 0.434 450 C N 1.016 120.385 119.300 0.116 0.000 3.336 450 C HA 0.579 5.037 4.460 -0.004 0.000 0.352 450 C C -0.499 174.532 174.990 0.069 0.000 1.567 450 C CA -1.546 57.502 59.018 0.049 0.000 1.328 450 C CB 1.177 29.002 27.740 0.141 0.000 1.922 450 C HN 0.648 nan 8.230 nan 0.000 0.439 451 N N 0.962 119.641 118.700 -0.036 0.000 2.439 451 N HA 0.532 5.270 4.740 -0.004 0.000 0.243 451 N C -0.275 175.272 175.510 0.062 0.000 1.088 451 N CA 0.132 53.146 53.050 -0.060 0.000 0.940 451 N CB 1.035 39.335 38.487 -0.312 0.000 1.180 451 N HN 0.971 nan 8.380 nan 0.000 0.505 452 A N 2.731 125.469 122.820 -0.138 0.000 2.324 452 A HA 0.577 4.894 4.320 -0.004 0.000 0.330 452 A C -0.214 177.276 177.584 -0.157 0.000 1.165 452 A CA -0.639 51.162 52.037 -0.394 0.000 0.813 452 A CB 0.605 18.703 19.000 -1.504 0.000 1.197 452 A HN 0.614 nan 8.150 nan 0.000 0.484 453 I N 2.352 122.814 120.570 -0.179 0.000 2.336 453 I HA 0.464 4.632 4.170 -0.004 0.000 0.292 453 I C -0.358 175.532 176.117 -0.378 0.000 0.991 453 I CA -0.146 60.993 61.300 -0.269 0.000 1.227 453 I CB 1.153 39.056 38.000 -0.161 0.000 1.366 453 I HN 0.656 nan 8.210 nan 0.000 0.466 454 I N 6.077 126.413 120.570 -0.390 0.000 2.656 454 I HA 0.402 4.570 4.170 -0.004 0.000 0.292 454 I C -1.823 174.077 176.117 -0.363 0.000 1.144 454 I CA -0.455 60.626 61.300 -0.366 0.000 1.038 454 I CB 1.792 39.612 38.000 -0.301 0.000 1.244 454 I HN 0.356 nan 8.210 nan 0.000 0.420 455 Y N 7.042 127.076 120.300 -0.444 0.000 2.388 455 Y HA 0.521 5.069 4.550 -0.004 0.000 0.328 455 Y C -1.187 174.512 175.900 -0.336 0.000 0.963 455 Y CA -0.538 57.212 58.100 -0.583 0.000 1.240 455 Y CB 1.072 39.069 38.460 -0.771 0.000 1.118 455 Y HN 0.407 nan 8.280 nan 0.000 0.484 456 Y N 3.621 123.950 120.300 0.050 0.000 2.462 456 Y HA 0.487 5.035 4.550 -0.003 0.000 0.346 456 Y C -2.251 173.692 175.900 0.071 0.000 0.976 456 Y CA -2.946 55.151 58.100 -0.005 0.000 1.044 456 Y CB 2.320 40.776 38.460 -0.008 0.000 1.230 456 Y HN 0.415 nan 8.280 nan 0.000 0.455 457 P HA 0.009 nan 4.420 nan 0.000 0.267 457 P C -0.277 177.144 177.300 0.202 0.000 1.205 457 P CA 0.354 63.684 63.100 0.383 0.000 0.765 457 P CB 0.927 32.831 31.700 0.339 0.000 0.828 458 D N 2.018 122.490 120.400 0.120 0.000 2.474 458 D HA 0.069 4.707 4.640 -0.004 0.000 0.213 458 D C 0.635 176.844 176.300 -0.152 0.000 1.120 458 D CA 0.272 54.266 54.000 -0.009 0.000 0.836 458 D CB 0.789 41.612 40.800 0.038 0.000 1.019 458 D HN 0.450 nan 8.370 nan 0.000 0.507 459 R N -0.997 119.306 120.500 -0.328 0.000 3.034 459 R HA 0.276 4.614 4.340 -0.004 0.000 0.264 459 R C -0.694 175.348 176.300 -0.431 0.000 1.030 459 R CA -0.823 55.048 56.100 -0.381 0.000 0.903 459 R CB 0.858 30.885 30.300 -0.456 0.000 1.414 459 R HN -0.253 nan 8.270 nan 0.000 0.429 460 K N 0.958 121.159 120.400 -0.332 0.000 2.326 460 K HA 0.262 4.580 4.320 -0.004 0.000 0.275 460 K C -1.318 175.087 176.600 -0.326 0.000 1.018 460 K CA 0.181 56.335 56.287 -0.222 0.000 0.962 460 K CB 0.376 32.807 32.500 -0.116 0.000 0.953 460 K HN 0.410 nan 8.250 nan 0.000 0.475 461 F N 2.976 122.928 119.950 0.002 0.000 2.613 461 F HA 0.311 4.837 4.527 -0.002 0.000 0.314 461 F C -1.362 174.380 175.800 -0.098 0.000 1.075 461 F CA -1.936 56.036 58.000 -0.048 0.000 0.945 461 F CB 2.336 41.387 39.000 0.084 0.000 1.310 461 F HN 0.515 nan 8.300 nan 0.000 0.467 462 P HA 0.147 nan 4.420 nan 0.000 0.263 462 P C -0.501 176.802 177.300 0.005 0.000 1.448 462 P CA 0.184 63.247 63.100 -0.063 0.000 0.983 462 P CB -0.255 31.356 31.700 -0.149 0.000 1.481 463 F N 1.018 121.082 119.950 0.190 0.000 2.459 463 F HA 0.179 4.703 4.527 -0.004 0.000 0.346 463 F C 2.251 178.097 175.800 0.076 0.000 1.128 463 F CA -0.406 57.655 58.000 0.103 0.000 1.268 463 F CB 1.160 40.176 39.000 0.026 0.000 1.161 463 F HN -0.210 nan 8.300 nan 0.000 0.583 464 K N 1.879 122.264 120.400 -0.024 0.000 2.026 464 K HA -0.022 4.296 4.320 -0.004 0.000 0.208 464 K C 0.252 176.829 176.600 -0.038 0.000 1.048 464 K CA 1.329 57.392 56.287 -0.372 0.000 0.929 464 K CB 0.266 32.256 32.500 -0.849 0.000 0.713 464 K HN 0.600 nan 8.250 nan 0.000 0.439 465 R N -0.182 120.325 120.500 0.011 0.000 2.795 465 R HA 0.430 4.767 4.340 -0.004 0.000 0.275 465 R C -0.960 175.393 176.300 0.089 0.000 0.981 465 R CA -0.704 55.430 56.100 0.057 0.000 0.917 465 R CB 2.030 32.343 30.300 0.023 0.000 1.202 465 R HN 0.069 nan 8.270 nan 0.000 0.469 466 M N 2.547 122.194 119.600 0.078 0.000 2.259 466 M HA 0.521 4.999 4.480 -0.004 0.000 0.304 466 M C -0.702 175.579 176.300 -0.032 0.000 1.019 466 M CA -0.861 54.442 55.300 0.005 0.000 0.922 466 M CB 2.080 34.701 32.600 0.035 0.000 1.600 466 M HN 0.260 nan 8.290 nan 0.000 0.433 467 R N 3.460 123.888 120.500 -0.120 0.000 2.795 467 R HA 0.755 5.093 4.340 -0.004 0.000 0.275 467 R C -1.217 174.800 176.300 -0.472 0.000 0.981 467 R CA -0.681 55.208 56.100 -0.352 0.000 0.917 467 R CB 2.336 32.355 30.300 -0.468 0.000 1.202 467 R HN 0.777 nan 8.270 nan 0.000 0.469 468 I N 2.454 122.665 120.570 -0.599 0.000 2.540 468 I HA 0.245 4.412 4.170 -0.004 0.000 0.280 468 I C -0.247 175.651 176.117 -0.366 0.000 1.083 468 I CA -0.280 60.717 61.300 -0.505 0.000 1.080 468 I CB 1.089 38.799 38.000 -0.483 0.000 1.205 468 I HN 0.494 nan 8.210 nan 0.000 0.459 469 F N 2.760 122.704 119.950 -0.010 0.000 2.695 469 F HA 0.303 4.828 4.527 -0.003 0.000 0.303 469 F C 1.854 177.740 175.800 0.143 0.000 1.091 469 F CA 0.324 58.375 58.000 0.085 0.000 1.300 469 F CB 0.593 39.673 39.000 0.133 0.000 1.071 469 F HN 0.704 nan 8.300 nan 0.000 0.578 470 G N 0.345 109.350 108.800 0.341 0.000 2.141 470 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.242 470 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.242 470 G C 0.310 175.373 174.900 0.272 0.000 0.982 470 G CA 0.241 45.536 45.100 0.324 0.000 0.662 470 G HN 0.355 nan 8.290 nan 0.000 0.527 471 S N -0.350 115.488 115.700 0.231 0.000 2.383 471 S HA 0.702 5.170 4.470 -0.004 0.000 0.196 471 S C 1.338 175.956 174.600 0.029 0.000 1.364 471 S CA 0.690 58.953 58.200 0.105 0.000 1.212 471 S CB 0.317 63.550 63.200 0.056 0.000 1.171 471 S HN 1.579 nan 8.310 nan 0.000 0.456 472 A N 3.768 126.596 122.820 0.012 0.000 1.892 472 A HA 0.038 4.356 4.320 -0.004 0.000 0.218 472 A C 2.398 179.877 177.584 -0.174 0.000 1.188 472 A CA 2.138 54.174 52.037 -0.003 0.000 0.631 472 A CB -1.226 17.739 19.000 -0.059 0.000 0.822 472 A HN 1.192 nan 8.150 nan 0.000 0.447 473 A N -0.902 121.819 122.820 -0.165 0.000 1.884 473 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 473 A C 2.340 179.740 177.584 -0.307 0.000 1.197 473 A CA 2.681 54.596 52.037 -0.204 0.000 0.637 473 A CB -1.496 17.442 19.000 -0.104 0.000 0.827 473 A HN 0.486 nan 8.150 nan 0.000 0.450 474 T N -0.077 114.282 114.554 -0.325 0.000 2.777 474 T HA -0.115 4.233 4.350 -0.004 0.000 0.266 474 T C 1.690 175.847 174.700 -0.905 0.000 1.040 474 T CA 1.621 63.379 62.100 -0.569 0.000 1.141 474 T CB -0.289 68.273 68.868 -0.510 0.000 0.868 474 T HN 0.689 nan 8.240 nan 0.000 0.444 475 E N 0.725 120.563 120.200 -0.604 0.000 2.274 475 E HA 0.061 4.409 4.350 -0.004 0.000 0.194 475 E C 2.067 178.523 176.600 -0.240 0.000 0.996 475 E CA 0.403 56.559 56.400 -0.406 0.000 0.840 475 E CB -0.238 29.530 29.700 0.114 0.000 0.772 475 E HN 0.394 nan 8.360 nan 0.000 0.491 476 L N 0.166 121.116 121.223 -0.455 0.000 2.141 476 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 476 L C 2.187 178.897 176.870 -0.267 0.000 1.094 476 L CA 0.677 55.239 54.840 -0.464 0.000 0.763 476 L CB -0.123 41.570 42.059 -0.609 0.000 0.908 476 L HN 0.302 nan 8.230 nan 0.000 0.437 477 C N -1.197 117.827 119.300 -0.461 0.000 2.468 477 C HA -0.072 4.385 4.460 -0.004 0.000 0.277 477 C C 2.530 177.296 174.990 -0.374 0.000 1.400 477 C CA 0.071 58.697 59.018 -0.654 0.000 1.770 477 C CB -1.033 25.852 27.740 -1.425 0.000 1.905 477 C HN 0.452 nan 8.230 nan 0.000 0.519 478 F N -0.092 119.675 119.950 -0.306 0.000 2.259 478 F HA -0.095 4.430 4.527 -0.004 0.000 0.298 478 F C 2.334 178.188 175.800 0.091 0.000 1.088 478 F CA 0.874 58.829 58.000 -0.075 0.000 1.358 478 F CB -0.391 38.574 39.000 -0.058 0.000 1.040 478 F HN 0.264 nan 8.300 nan 0.000 0.505 479 F N 1.457 121.492 119.950 0.141 0.000 2.084 479 F HA -0.081 4.444 4.527 -0.003 0.000 0.296 479 F C 2.337 178.152 175.800 0.025 0.000 1.111 479 F CA 1.105 59.170 58.000 0.108 0.000 1.224 479 F CB -0.973 38.069 39.000 0.069 0.000 0.991 479 F HN -0.131 nan 8.300 nan 0.000 0.471 480 A N 0.885 123.446 122.820 -0.433 0.000 1.892 480 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 480 A C 1.703 179.079 177.584 -0.346 0.000 1.188 480 A CA 2.134 53.849 52.037 -0.538 0.000 0.631 480 A CB -1.428 17.371 19.000 -0.335 0.000 0.822 480 A HN 0.622 nan 8.150 nan 0.000 0.447 481 D N -2.347 117.959 120.400 -0.158 0.000 2.363 481 D HA 0.291 4.929 4.640 -0.004 0.000 0.226 481 D C 1.127 177.378 176.300 -0.081 0.000 1.020 481 D CA 1.010 54.966 54.000 -0.074 0.000 0.892 481 D CB -0.569 40.269 40.800 0.063 0.000 0.900 481 D HN 0.928 nan 8.370 nan 0.000 0.531 482 G N -0.059 108.680 108.800 -0.102 0.000 2.141 482 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.242 482 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.242 482 G C 1.097 175.992 174.900 -0.009 0.000 0.982 482 G CA 0.753 45.818 45.100 -0.058 0.000 0.662 482 G HN 0.688 nan 8.290 nan 0.000 0.527 483 S N -1.347 114.378 115.700 0.042 0.000 2.470 483 S HA 0.533 5.001 4.470 -0.004 0.000 0.225 483 S C 0.653 175.229 174.600 -0.040 0.000 1.006 483 S CA 0.455 58.651 58.200 -0.007 0.000 0.934 483 S CB 0.085 63.272 63.200 -0.022 0.000 0.778 483 S HN 0.461 nan 8.310 nan 0.000 0.517 484 F N 1.140 121.139 119.950 0.081 0.000 2.593 484 F HA 0.495 5.020 4.527 -0.004 0.000 0.320 484 F C 0.721 176.630 175.800 0.182 0.000 1.060 484 F CA -1.160 56.915 58.000 0.126 0.000 0.940 484 F CB 1.729 40.846 39.000 0.194 0.000 1.268 484 F HN -0.105 nan 8.300 nan 0.000 0.475 485 D N 0.386 120.950 120.400 0.273 0.000 2.305 485 D HA 0.073 4.711 4.640 -0.004 0.000 0.206 485 D C 0.019 176.518 176.300 0.331 0.000 0.974 485 D CA 0.978 55.127 54.000 0.248 0.000 0.871 485 D CB 0.422 41.300 40.800 0.130 0.000 0.947 485 D HN 0.416 nan 8.370 nan 0.000 0.516 486 C N -1.343 118.080 119.300 0.205 0.000 3.285 486 C HA 0.740 5.198 4.460 -0.004 0.000 0.325 486 C C -1.219 173.687 174.990 -0.139 0.000 1.304 486 C CA -1.520 57.427 59.018 -0.118 0.000 1.319 486 C CB 0.823 28.492 27.740 -0.119 0.000 1.640 486 C HN 0.101 nan 8.230 nan 0.000 0.477 487 F N 1.583 121.225 119.950 -0.514 0.000 2.520 487 F HA 0.871 5.397 4.527 -0.003 0.000 0.322 487 F C -1.558 174.084 175.800 -0.263 0.000 1.103 487 F CA -0.837 56.977 58.000 -0.310 0.000 0.926 487 F CB 1.240 40.082 39.000 -0.263 0.000 1.154 487 F HN 0.641 nan 8.300 nan 0.000 0.453 488 L N 5.605 126.432 121.223 -0.660 0.000 2.409 488 L HA 0.390 4.728 4.340 -0.004 0.000 0.272 488 L C -1.333 175.171 176.870 -0.610 0.000 0.980 488 L CA -0.441 54.109 54.840 -0.483 0.000 0.826 488 L CB 1.809 43.674 42.059 -0.323 0.000 1.268 488 L HN 0.531 nan 8.230 nan 0.000 0.407 489 D N 3.857 124.008 120.400 -0.414 0.000 2.454 489 D HA 0.352 4.990 4.640 -0.004 0.000 0.247 489 D C 0.244 176.461 176.300 -0.138 0.000 1.129 489 D CA -0.221 53.605 54.000 -0.291 0.000 0.877 489 D CB 1.136 41.749 40.800 -0.311 0.000 1.082 489 D HN 0.555 nan 8.370 nan 0.000 0.537 490 I N 0.239 120.751 120.570 -0.097 0.000 3.936 490 I HA 0.379 4.547 4.170 -0.004 0.000 0.330 490 I C 0.110 176.224 176.117 -0.004 0.000 1.509 490 I CA -0.679 60.600 61.300 -0.034 0.000 1.126 490 I CB 0.149 38.147 38.000 -0.002 0.000 1.115 490 I HN -0.149 nan 8.210 nan 0.000 0.424 491 R N 2.717 123.202 120.500 -0.024 0.000 2.480 491 R HA 0.100 4.438 4.340 -0.004 0.000 0.303 491 R C -1.455 174.851 176.300 0.009 0.000 0.985 491 R CA -0.953 55.153 56.100 0.009 0.000 1.051 491 R CB 0.119 30.410 30.300 -0.016 0.000 0.935 491 R HN 0.124 nan 8.270 nan 0.000 0.410 492 P HA -0.149 nan 4.420 nan 0.000 0.219 492 P C 1.188 178.494 177.300 0.010 0.000 1.146 492 P CA 1.181 64.292 63.100 0.019 0.000 0.808 492 P CB 0.213 31.929 31.700 0.026 0.000 0.779 493 G N -0.598 108.209 108.800 0.011 0.000 2.509 493 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.218 493 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.218 493 G C 0.586 175.480 174.900 -0.010 0.000 1.124 493 G CA 0.309 45.412 45.100 0.004 0.000 0.776 493 G HN 0.238 nan 8.290 nan 0.000 0.547 494 K N -1.579 118.809 120.400 -0.019 0.000 3.244 494 K HA -0.192 4.126 4.320 -0.004 0.000 0.270 494 K C 1.171 177.741 176.600 -0.050 0.000 1.016 494 K CA 0.270 56.537 56.287 -0.033 0.000 0.754 494 K CB -1.104 31.382 32.500 -0.023 0.000 1.326 494 K HN 0.296 nan 8.250 nan 0.000 0.465 495 M N 0.278 119.839 119.600 -0.064 0.000 2.558 495 M HA 0.072 4.549 4.480 -0.004 0.000 0.255 495 M C 0.321 176.557 176.300 -0.107 0.000 1.113 495 M CA 0.207 55.465 55.300 -0.070 0.000 1.097 495 M CB 0.256 32.820 32.600 -0.061 0.000 1.426 495 M HN 0.337 nan 8.290 nan 0.000 0.488 496 L N 1.115 122.259 121.223 -0.132 0.000 2.380 496 L HA 0.231 4.569 4.340 -0.004 0.000 0.273 496 L C 0.293 177.054 176.870 -0.182 0.000 1.138 496 L CA 0.337 55.081 54.840 -0.161 0.000 0.832 496 L CB 0.286 42.257 42.059 -0.147 0.000 1.124 496 L HN 0.075 nan 8.230 nan 0.000 0.454 497 R N 2.852 123.191 120.500 -0.269 0.000 2.608 497 R HA 0.257 4.595 4.340 -0.004 0.000 0.255 497 R C 0.806 176.783 176.300 -0.538 0.000 1.086 497 R CA -0.749 55.074 56.100 -0.461 0.000 1.125 497 R CB 0.676 30.499 30.300 -0.795 0.000 1.193 497 R HN 0.618 nan 8.270 nan 0.000 0.553 498 I N 1.102 121.280 120.570 -0.653 0.000 2.500 498 I HA -0.162 4.006 4.170 -0.004 0.000 0.252 498 I C 1.582 177.416 176.117 -0.471 0.000 1.142 498 I CA 1.050 62.088 61.300 -0.436 0.000 1.451 498 I CB -0.443 37.393 38.000 -0.274 0.000 1.093 498 I HN 0.580 nan 8.210 nan 0.000 0.430 499 Y N -1.386 118.790 120.300 -0.206 0.000 2.516 499 Y HA 0.057 4.605 4.550 -0.004 0.000 0.291 499 Y C 1.895 177.700 175.900 -0.159 0.000 1.131 499 Y CA 0.336 58.302 58.100 -0.224 0.000 1.281 499 Y CB -1.177 37.181 38.460 -0.171 0.000 1.013 499 Y HN 0.086 nan 8.280 nan 0.000 0.554 500 D N 0.763 121.045 120.400 -0.197 0.000 2.183 500 D HA 0.033 4.671 4.640 -0.004 0.000 0.205 500 D C 2.044 178.262 176.300 -0.136 0.000 0.962 500 D CA 1.416 55.360 54.000 -0.094 0.000 0.849 500 D CB -0.036 40.688 40.800 -0.127 0.000 0.978 500 D HN 0.462 nan 8.370 nan 0.000 0.488 501 A N 0.358 123.069 122.820 -0.182 0.000 2.140 501 A HA 0.414 4.732 4.320 -0.004 0.000 0.209 501 A C 2.092 179.600 177.584 -0.126 0.000 1.181 501 A CA 0.893 52.833 52.037 -0.161 0.000 0.824 501 A CB -0.005 18.912 19.000 -0.138 0.000 0.879 501 A HN 0.145 nan 8.150 nan 0.000 0.480 502 A N 0.382 123.126 122.820 -0.127 0.000 1.898 502 A HA 0.201 4.519 4.320 -0.004 0.000 0.216 502 A C 2.418 180.004 177.584 0.003 0.000 1.181 502 A CA 1.893 53.897 52.037 -0.055 0.000 0.620 502 A CB -0.860 18.041 19.000 -0.166 0.000 0.819 502 A HN 0.946 nan 8.150 nan 0.000 0.442 503 A N -0.387 122.414 122.820 -0.032 0.000 1.877 503 A HA 0.143 4.461 4.320 -0.004 0.000 0.216 503 A C 2.428 180.025 177.584 0.023 0.000 1.186 503 A CA 1.911 53.964 52.037 0.026 0.000 0.620 503 A CB -1.432 17.584 19.000 0.028 0.000 0.822 503 A HN 0.707 nan 8.150 nan 0.000 0.443 504 G N -0.363 108.392 108.800 -0.074 0.000 2.459 504 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.217 504 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.217 504 G C 1.542 176.380 174.900 -0.104 0.000 1.183 504 G CA 1.394 46.402 45.100 -0.154 0.000 0.776 504 G HN 0.318 nan 8.290 nan 0.000 0.552 505 V N 0.461 120.337 119.914 -0.064 0.000 2.255 505 V HA -0.190 3.927 4.120 -0.004 0.000 0.247 505 V C 2.352 178.480 176.094 0.057 0.000 1.051 505 V CA 2.106 64.402 62.300 -0.006 0.000 1.018 505 V CB -0.731 31.105 31.823 0.023 0.000 0.641 505 V HN 0.383 nan 8.190 nan 0.000 0.445 506 F N 0.356 120.286 119.950 -0.033 0.000 2.095 506 F HA -0.197 4.327 4.527 -0.004 0.000 0.298 506 F C 2.148 177.917 175.800 -0.051 0.000 1.104 506 F CA 1.780 59.768 58.000 -0.020 0.000 1.232 506 F CB -0.256 38.745 39.000 0.002 0.000 0.987 506 F HN 0.045 nan 8.300 nan 0.000 0.475 507 I N 0.230 120.800 120.570 -0.001 0.000 2.226 507 I HA -0.327 3.840 4.170 -0.004 0.000 0.245 507 I C 2.678 178.669 176.117 -0.211 0.000 1.100 507 I CA 1.265 62.483 61.300 -0.137 0.000 1.374 507 I CB -0.902 37.056 38.000 -0.070 0.000 1.057 507 I HN 0.263 nan 8.210 nan 0.000 0.413 508 A N 0.337 123.070 122.820 -0.144 0.000 1.933 508 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 508 A C 2.188 179.685 177.584 -0.145 0.000 1.175 508 A CA 1.609 53.565 52.037 -0.135 0.000 0.628 508 A CB -0.503 18.569 19.000 0.121 0.000 0.814 508 A HN 0.459 nan 8.150 nan 0.000 0.444 509 E N -0.189 119.928 120.200 -0.138 0.000 2.047 509 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 509 E C 1.807 178.261 176.600 -0.244 0.000 0.987 509 E CA 0.950 57.256 56.400 -0.158 0.000 0.799 509 E CB -0.146 29.470 29.700 -0.141 0.000 0.752 509 E HN 0.311 nan 8.360 nan 0.000 0.449 510 K N 0.433 120.606 120.400 -0.378 0.000 2.286 510 K HA -0.113 4.204 4.320 -0.004 0.000 0.203 510 K C 1.726 178.158 176.600 -0.279 0.000 1.045 510 K CA 0.998 57.069 56.287 -0.360 0.000 0.935 510 K CB -0.097 32.125 32.500 -0.464 0.000 0.737 510 K HN 0.083 nan 8.250 nan 0.000 0.460 511 A N -0.344 122.310 122.820 -0.276 0.000 2.275 511 A HA 0.302 4.619 4.320 -0.004 0.000 0.212 511 A C 1.334 178.779 177.584 -0.232 0.000 1.201 511 A CA 0.947 52.822 52.037 -0.270 0.000 0.843 511 A CB 0.067 18.881 19.000 -0.309 0.000 0.873 511 A HN 0.359 nan 8.150 nan 0.000 0.492 512 G N -1.842 106.842 108.800 -0.192 0.000 2.179 512 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.220 512 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.220 512 G C 0.717 175.565 174.900 -0.088 0.000 0.990 512 G CA 0.083 45.104 45.100 -0.132 0.000 0.646 512 G HN 1.355 nan 8.290 nan 0.000 0.517 513 G N -0.058 108.686 108.800 -0.093 0.000 2.527 513 G HA2 0.505 4.463 3.960 -0.004 0.000 0.248 513 G HA3 0.505 4.463 3.960 -0.004 0.000 0.248 513 G C -0.029 174.927 174.900 0.094 0.000 1.231 513 G CA 0.260 45.430 45.100 0.116 0.000 0.838 513 G HN 0.465 nan 8.290 nan 0.000 0.570 514 K N 0.379 120.818 120.400 0.065 0.000 2.258 514 K HA 0.453 4.771 4.320 -0.004 0.000 0.284 514 K C -0.680 175.839 176.600 -0.136 0.000 1.051 514 K CA -0.284 55.906 56.287 -0.161 0.000 0.923 514 K CB 1.161 33.385 32.500 -0.461 0.000 1.046 514 K HN 0.145 nan 8.250 nan 0.000 0.474 515 V N 4.824 124.687 119.914 -0.085 0.000 2.419 515 V HA 0.431 4.549 4.120 -0.004 0.000 0.287 515 V C -0.373 175.743 176.094 0.036 0.000 1.017 515 V CA -0.709 61.603 62.300 0.020 0.000 0.844 515 V CB 1.135 32.988 31.823 0.051 0.000 1.011 515 V HN 1.012 nan 8.190 nan 0.000 0.429 516 T N 0.540 115.169 114.554 0.126 0.000 2.888 516 T HA 0.642 4.990 4.350 -0.004 0.000 0.288 516 T C -0.351 174.413 174.700 0.107 0.000 1.063 516 T CA -0.788 61.388 62.100 0.127 0.000 1.010 516 T CB 2.488 71.486 68.868 0.218 0.000 1.214 516 T HN 0.411 nan 8.240 nan 0.000 0.533 517 E N -0.229 120.017 120.200 0.076 0.000 2.405 517 E HA 0.201 4.549 4.350 -0.004 0.000 0.253 517 E C 1.232 177.860 176.600 0.046 0.000 1.257 517 E CA -0.510 55.920 56.400 0.050 0.000 0.960 517 E CB 0.679 30.400 29.700 0.035 0.000 1.077 517 E HN 0.567 nan 8.360 nan 0.000 0.512 518 L N 1.656 122.893 121.223 0.023 0.000 2.030 518 L HA -0.277 4.061 4.340 -0.004 0.000 0.222 518 L C 1.405 178.281 176.870 0.010 0.000 1.082 518 L CA 2.642 57.488 54.840 0.009 0.000 0.785 518 L CB -0.864 41.200 42.059 0.008 0.000 0.895 518 L HN 0.575 nan 8.230 nan 0.000 0.439 519 D N -2.280 118.133 120.400 0.022 0.000 2.319 519 D HA 0.248 4.886 4.640 -0.004 0.000 0.230 519 D C 1.488 177.814 176.300 0.043 0.000 1.094 519 D CA 0.698 54.713 54.000 0.024 0.000 0.856 519 D CB -0.180 40.635 40.800 0.024 0.000 0.915 519 D HN 0.420 nan 8.370 nan 0.000 0.517 520 G N -0.075 108.768 108.800 0.071 0.000 2.234 520 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.260 520 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.260 520 G C 0.245 175.209 174.900 0.106 0.000 0.987 520 G CA 0.324 45.506 45.100 0.137 0.000 0.625 520 G HN 0.599 nan 8.290 nan 0.000 0.532 521 E N 1.641 121.882 120.200 0.068 0.000 2.374 521 E HA 0.573 4.921 4.350 -0.004 0.000 0.260 521 E C 1.110 177.740 176.600 0.049 0.000 1.101 521 E CA 0.308 56.738 56.400 0.050 0.000 0.907 521 E CB 0.546 30.268 29.700 0.036 0.000 1.014 521 E HN 0.753 nan 8.360 nan 0.000 0.427 522 S N 2.580 118.302 115.700 0.037 0.000 2.572 522 S HA 0.067 4.535 4.470 -0.004 0.000 0.279 522 S C 0.817 175.438 174.600 0.035 0.000 1.341 522 S CA -0.367 57.853 58.200 0.032 0.000 1.043 522 S CB 0.453 63.669 63.200 0.026 0.000 0.887 522 S HN 0.567 nan 8.310 nan 0.000 0.516 523 L N 2.585 123.832 121.223 0.040 0.000 2.592 523 L HA 0.269 4.607 4.340 -0.004 0.000 0.227 523 L C 2.472 179.369 176.870 0.045 0.000 1.127 523 L CA 0.224 55.089 54.840 0.043 0.000 0.884 523 L CB -0.805 41.284 42.059 0.050 0.000 1.065 523 L HN 1.006 nan 8.230 nan 0.000 0.457 524 G N 0.512 109.335 108.800 0.040 0.000 2.507 524 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.221 524 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.221 524 G C 1.189 176.098 174.900 0.015 0.000 1.119 524 G CA 0.764 45.885 45.100 0.036 0.000 0.751 524 G HN 0.371 nan 8.290 nan 0.000 0.574 525 N N 0.476 119.181 118.700 0.009 0.000 2.320 525 N HA 0.102 4.840 4.740 -0.004 0.000 0.237 525 N C -0.043 175.466 175.510 -0.002 0.000 1.129 525 N CA 0.041 53.086 53.050 -0.009 0.000 0.854 525 N CB 0.458 38.941 38.487 -0.007 0.000 1.083 525 N HN 0.200 nan 8.380 nan 0.000 0.504 526 K N 1.168 121.581 120.400 0.021 0.000 2.326 526 K HA 0.145 4.463 4.320 -0.004 0.000 0.275 526 K C 0.515 177.150 176.600 0.059 0.000 1.018 526 K CA -0.032 56.282 56.287 0.045 0.000 0.962 526 K CB 1.229 33.771 32.500 0.070 0.000 0.953 526 K HN -0.164 nan 8.250 nan 0.000 0.475 527 K N 2.371 122.810 120.400 0.065 0.000 2.156 527 K HA 0.253 4.571 4.320 -0.004 0.000 0.271 527 K C 0.123 176.869 176.600 0.244 0.000 0.995 527 K CA -0.403 55.928 56.287 0.073 0.000 0.890 527 K CB 0.636 33.148 32.500 0.021 0.000 1.073 527 K HN 0.482 nan 8.250 nan 0.000 0.454 528 F N 3.837 123.748 119.950 -0.065 0.000 2.678 528 F HA -0.039 4.486 4.527 -0.004 0.000 0.358 528 F C 0.551 176.392 175.800 0.068 0.000 1.256 528 F CA -0.427 57.579 58.000 0.010 0.000 1.278 528 F CB 0.010 39.038 39.000 0.048 0.000 1.681 528 F HN 0.492 nan 8.300 nan 0.000 0.661 529 D N -0.335 120.186 120.400 0.202 0.000 2.652 529 D HA 0.209 4.847 4.640 -0.004 0.000 0.285 529 D C 0.566 176.949 176.300 0.139 0.000 1.173 529 D CA -0.799 53.300 54.000 0.165 0.000 0.981 529 D CB 0.731 41.603 40.800 0.120 0.000 1.440 529 D HN -0.102 nan 8.370 nan 0.000 0.485 530 M N -0.700 118.981 119.600 0.135 0.000 2.492 530 M HA 0.016 4.494 4.480 -0.004 0.000 0.262 530 M C 0.969 177.323 176.300 0.091 0.000 1.090 530 M CA 0.965 56.358 55.300 0.156 0.000 1.110 530 M CB -0.605 32.072 32.600 0.128 0.000 1.407 530 M HN 0.407 nan 8.290 nan 0.000 0.470 531 Q N 0.381 120.216 119.800 0.059 0.000 2.319 531 Q HA 0.106 4.444 4.340 -0.004 0.000 0.202 531 Q C 0.000 176.005 176.000 0.008 0.000 0.896 531 Q CA 0.218 56.040 55.803 0.032 0.000 0.942 531 Q CB 0.017 28.775 28.738 0.032 0.000 1.083 531 Q HN 0.390 nan 8.270 nan 0.000 0.510 532 E N 1.005 121.206 120.200 0.001 0.000 2.392 532 E HA 0.094 4.442 4.350 -0.004 0.000 0.264 532 E C -0.472 176.091 176.600 -0.061 0.000 1.024 532 E CA 0.295 56.682 56.400 -0.021 0.000 0.903 532 E CB 0.488 30.183 29.700 -0.009 0.000 0.963 532 E HN -0.109 nan 8.360 nan 0.000 0.432 533 R N 3.017 123.487 120.500 -0.050 0.000 2.808 533 R HA 0.633 4.971 4.340 -0.004 0.000 0.272 533 R C -0.902 175.365 176.300 -0.054 0.000 0.995 533 R CA -0.892 55.168 56.100 -0.066 0.000 0.917 533 R CB 1.173 31.445 30.300 -0.046 0.000 1.217 533 R HN 0.664 nan 8.270 nan 0.000 0.471 534 L N -1.377 119.808 121.223 -0.064 0.000 2.671 534 L HA 0.602 4.940 4.340 -0.004 0.000 0.259 534 L C -1.109 175.736 176.870 -0.041 0.000 1.021 534 L CA -1.253 53.563 54.840 -0.041 0.000 0.871 534 L CB 2.260 44.300 42.059 -0.032 0.000 1.472 534 L HN 0.440 nan 8.230 nan 0.000 0.410 535 N N 0.604 119.292 118.700 -0.020 0.000 2.404 535 N HA 0.837 5.575 4.740 -0.004 0.000 0.297 535 N C -1.379 174.140 175.510 0.014 0.000 1.163 535 N CA -0.690 52.350 53.050 -0.017 0.000 0.864 535 N CB 2.142 40.620 38.487 -0.016 0.000 1.247 535 N HN 0.404 nan 8.380 nan 0.000 0.510 536 I N 1.368 121.952 120.570 0.023 0.000 2.644 536 I HA 0.310 4.478 4.170 -0.004 0.000 0.291 536 I C -1.196 174.949 176.117 0.046 0.000 1.180 536 I CA -0.592 60.756 61.300 0.080 0.000 1.040 536 I CB 1.646 39.777 38.000 0.219 0.000 1.255 536 I HN 0.220 nan 8.210 nan 0.000 0.422 537 V N 4.506 124.457 119.914 0.061 0.000 2.443 537 V HA 0.875 4.992 4.120 -0.004 0.000 0.293 537 V C -0.074 176.088 176.094 0.114 0.000 1.021 537 V CA -0.544 61.763 62.300 0.013 0.000 0.848 537 V CB 1.701 33.470 31.823 -0.089 0.000 0.998 537 V HN 0.885 nan 8.190 nan 0.000 0.424 538 A N 3.960 126.762 122.820 -0.030 0.000 2.408 538 A HA 1.034 5.352 4.320 -0.004 0.000 0.295 538 A C -0.403 176.926 177.584 -0.424 0.000 1.040 538 A CA 0.152 52.095 52.037 -0.157 0.000 0.707 538 A CB 1.786 20.558 19.000 -0.380 0.000 1.235 538 A HN 1.730 nan 8.150 nan 0.000 0.418 539 A N 2.219 125.066 122.820 0.046 0.000 2.511 539 A HA 0.733 5.050 4.320 -0.004 0.000 0.293 539 A C -0.466 177.351 177.584 0.388 0.000 1.098 539 A CA -0.327 51.839 52.037 0.216 0.000 0.643 539 A CB 0.357 19.448 19.000 0.151 0.000 1.302 539 A HN 1.685 nan 8.150 nan 0.000 0.446 540 N N 0.157 119.052 118.700 0.326 0.000 2.288 540 N HA 0.132 4.870 4.740 -0.004 0.000 0.237 540 N C 0.615 176.216 175.510 0.150 0.000 1.311 540 N CA 0.572 53.737 53.050 0.191 0.000 0.909 540 N CB 0.249 38.810 38.487 0.122 0.000 1.167 540 N HN 0.792 nan 8.380 nan 0.000 0.476 541 E N -0.336 119.914 120.200 0.084 0.000 2.070 541 E HA -0.263 4.085 4.350 -0.004 0.000 0.197 541 E C 1.150 177.804 176.600 0.090 0.000 1.004 541 E CA 1.564 58.001 56.400 0.062 0.000 0.805 541 E CB 0.024 29.741 29.700 0.028 0.000 0.744 541 E HN 0.589 nan 8.360 nan 0.000 0.451 542 K N -0.151 120.298 120.400 0.081 0.000 2.076 542 K HA -0.096 4.222 4.320 -0.004 0.000 0.204 542 K C 2.036 178.693 176.600 0.095 0.000 1.051 542 K CA 0.645 56.978 56.287 0.076 0.000 0.949 542 K CB -0.092 32.443 32.500 0.057 0.000 0.726 542 K HN 0.072 nan 8.250 nan 0.000 0.443 543 L N 0.703 121.995 121.223 0.115 0.000 2.109 543 L HA -0.127 4.211 4.340 -0.004 0.000 0.207 543 L C 2.178 179.125 176.870 0.127 0.000 1.086 543 L CA 1.758 56.667 54.840 0.116 0.000 0.760 543 L CB -0.632 41.505 42.059 0.131 0.000 0.910 543 L HN 0.325 nan 8.230 nan 0.000 0.437 544 H N 0.891 119.995 119.070 0.057 0.000 2.289 544 H HA -0.129 4.426 4.556 -0.003 0.000 0.294 544 H C -0.692 174.655 175.328 0.032 0.000 1.095 544 H CA 2.625 58.697 56.048 0.040 0.000 1.256 544 H CB -0.997 28.791 29.762 0.042 0.000 1.359 544 H HN 0.324 nan 8.280 nan 0.000 0.487 545 P HA -0.137 nan 4.420 nan 0.000 0.216 545 P C 1.334 178.625 177.300 -0.016 0.000 1.153 545 P CA 1.604 64.721 63.100 0.029 0.000 0.848 545 P CB -0.126 31.616 31.700 0.069 0.000 0.787 546 K N -0.219 120.184 120.400 0.005 0.000 2.103 546 K HA -0.088 4.230 4.320 -0.004 0.000 0.207 546 K C 2.403 178.986 176.600 -0.029 0.000 1.048 546 K CA 1.103 57.388 56.287 -0.003 0.000 0.930 546 K CB -0.659 31.850 32.500 0.015 0.000 0.716 546 K HN 0.203 nan 8.250 nan 0.000 0.444 547 L N 0.878 122.070 121.223 -0.051 0.000 2.027 547 L HA -0.167 4.171 4.340 -0.004 0.000 0.206 547 L C 2.406 179.218 176.870 -0.097 0.000 1.074 547 L CA 0.990 55.790 54.840 -0.067 0.000 0.745 547 L CB -0.455 41.549 42.059 -0.091 0.000 0.898 547 L HN 0.153 nan 8.230 nan 0.000 0.433 548 L N -0.280 120.846 121.223 -0.162 0.000 2.012 548 L HA -0.273 4.065 4.340 -0.004 0.000 0.210 548 L C 2.579 179.419 176.870 -0.049 0.000 1.073 548 L CA 1.487 56.252 54.840 -0.125 0.000 0.748 548 L CB -0.533 41.441 42.059 -0.141 0.000 0.891 548 L HN 0.316 nan 8.230 nan 0.000 0.431 549 E N 0.266 120.444 120.200 -0.037 0.000 2.070 549 E HA -0.305 4.043 4.350 -0.004 0.000 0.197 549 E C 2.159 178.759 176.600 0.000 0.000 1.004 549 E CA 1.650 58.042 56.400 -0.012 0.000 0.805 549 E CB -0.136 29.559 29.700 -0.009 0.000 0.744 549 E HN 0.264 nan 8.360 nan 0.000 0.451 550 L N 1.218 122.439 121.223 -0.004 0.000 2.012 550 L HA -0.165 4.173 4.340 -0.004 0.000 0.210 550 L C 2.262 179.180 176.870 0.080 0.000 1.073 550 L CA 1.997 56.853 54.840 0.026 0.000 0.748 550 L CB -0.491 41.562 42.059 -0.010 0.000 0.891 550 L HN 0.466 nan 8.230 nan 0.000 0.431 551 I N -2.372 118.235 120.570 0.062 0.000 3.419 551 I HA 0.028 4.196 4.170 -0.004 0.000 0.286 551 I C 1.346 177.501 176.117 0.064 0.000 1.268 551 I CA -0.033 61.328 61.300 0.101 0.000 1.414 551 I CB -0.615 37.426 38.000 0.068 0.000 1.074 551 I HN 0.239 nan 8.210 nan 0.000 0.457 552 K N 0.000 120.420 120.400 0.034 0.000 2.780 552 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 552 K CA 0.000 56.301 56.287 0.023 0.000 0.838 552 K CB 0.000 32.507 32.500 0.011 0.000 1.064 552 K HN 0.000 nan 8.250 nan 0.000 0.543