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 3osa_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTRHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KXVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKXVVP SYDLLLEMLD A 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.884 176.870 0.024 0.000 1.165 306 L CA 0.000 54.849 54.840 0.016 0.000 0.813 306 L CB 0.000 42.071 42.059 0.020 0.000 0.961 307 A N -0.760 122.088 122.820 0.046 0.000 1.968 307 A HA 0.204 4.521 4.320 -0.005 0.000 0.217 307 A C 1.783 179.377 177.584 0.017 0.000 1.169 307 A CA 1.754 53.811 52.037 0.033 0.000 0.638 307 A CB -0.498 18.532 19.000 0.050 0.000 0.812 307 A HN 1.196 nan 8.150 nan 0.000 0.446 308 L N -0.267 120.977 121.223 0.035 0.000 2.549 308 L HA -0.044 4.293 4.340 -0.005 0.000 0.229 308 L C 2.036 178.908 176.870 0.002 0.000 1.158 308 L CA 0.754 55.602 54.840 0.013 0.000 0.842 308 L CB -0.165 41.915 42.059 0.034 0.000 0.952 308 L HN 0.280 nan 8.230 nan 0.000 0.452 309 S N -0.705 114.996 115.700 0.003 0.000 2.517 309 S HA 0.218 4.685 4.470 -0.005 0.000 0.214 309 S C 0.900 175.491 174.600 -0.014 0.000 0.991 309 S CA -0.318 57.880 58.200 -0.004 0.000 0.906 309 S CB 0.179 63.379 63.200 -0.001 0.000 0.789 309 S HN 0.170 nan 8.310 nan 0.000 0.513 310 L N 3.297 124.510 121.223 -0.018 0.000 2.525 310 L HA 0.064 4.400 4.340 -0.005 0.000 0.278 310 L C 1.377 178.221 176.870 -0.043 0.000 1.218 310 L CA -0.153 54.670 54.840 -0.028 0.000 0.878 310 L CB 0.030 42.072 42.059 -0.029 0.000 1.127 310 L HN 0.284 nan 8.230 nan 0.000 0.492 311 T N 0.030 114.550 114.554 -0.055 0.000 2.667 311 T HA 0.218 4.565 4.350 -0.005 0.000 0.305 311 T C 1.235 175.866 174.700 -0.116 0.000 1.022 311 T CA -0.057 61.990 62.100 -0.089 0.000 0.995 311 T CB 1.067 69.876 68.868 -0.099 0.000 1.026 311 T HN 0.648 nan 8.240 nan 0.000 0.527 312 A N 0.362 123.062 122.820 -0.200 0.000 1.898 312 A HA -0.032 4.284 4.320 -0.005 0.000 0.216 312 A C 2.111 179.598 177.584 -0.162 0.000 1.181 312 A CA 1.516 53.425 52.037 -0.214 0.000 0.620 312 A CB -1.003 17.767 19.000 -0.384 0.000 0.819 312 A HN 0.898 nan 8.150 nan 0.000 0.442 313 D N -0.420 119.864 120.400 -0.194 0.000 2.178 313 D HA -0.124 4.513 4.640 -0.005 0.000 0.202 313 D C 2.081 178.357 176.300 -0.039 0.000 0.974 313 D CA 1.242 55.199 54.000 -0.072 0.000 0.841 313 D CB -0.253 40.517 40.800 -0.049 0.000 0.953 313 D HN 0.628 nan 8.370 nan 0.000 0.478 314 Q N -0.555 119.214 119.800 -0.051 0.000 2.311 314 Q HA -0.012 4.324 4.340 -0.005 0.000 0.203 314 Q C 1.954 177.938 176.000 -0.028 0.000 0.954 314 Q CA 0.458 56.242 55.803 -0.031 0.000 0.885 314 Q CB 0.067 28.786 28.738 -0.031 0.000 0.963 314 Q HN 0.165 nan 8.270 nan 0.000 0.471 315 M N -0.065 119.512 119.600 -0.038 0.000 2.123 315 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 315 M C 1.838 178.126 176.300 -0.021 0.000 1.069 315 M CA 1.339 56.620 55.300 -0.032 0.000 1.133 315 M CB -0.053 32.523 32.600 -0.039 0.000 1.356 315 M HN -0.035 nan 8.290 nan 0.000 0.415 316 V N -0.184 119.722 119.914 -0.012 0.000 2.332 316 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 316 V C 2.347 178.445 176.094 0.006 0.000 1.055 316 V CA 2.145 64.445 62.300 0.001 0.000 1.038 316 V CB -1.177 30.658 31.823 0.020 0.000 0.651 316 V HN 0.556 nan 8.190 nan 0.000 0.450 317 S N 0.264 115.967 115.700 0.006 0.000 2.356 317 S HA -0.188 4.279 4.470 -0.005 0.000 0.223 317 S C 2.228 176.835 174.600 0.012 0.000 1.032 317 S CA 1.481 59.688 58.200 0.011 0.000 1.005 317 S CB -0.562 62.643 63.200 0.008 0.000 0.867 317 S HN 0.663 nan 8.310 nan 0.000 0.449 318 A N 1.313 124.134 122.820 0.001 0.000 1.933 318 A HA 0.001 4.318 4.320 -0.005 0.000 0.218 318 A C 2.121 179.710 177.584 0.009 0.000 1.175 318 A CA 1.123 53.160 52.037 -0.001 0.000 0.628 318 A CB -0.673 18.317 19.000 -0.016 0.000 0.814 318 A HN 0.452 nan 8.150 nan 0.000 0.444 319 L N -0.824 120.405 121.223 0.010 0.000 2.072 319 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 319 L C 2.565 179.479 176.870 0.073 0.000 1.079 319 L CA 0.821 55.684 54.840 0.038 0.000 0.752 319 L CB -0.559 41.508 42.059 0.014 0.000 0.906 319 L HN 0.366 nan 8.230 nan 0.000 0.436 320 L N -0.278 120.972 121.223 0.045 0.000 1.989 320 L HA -0.254 4.083 4.340 -0.005 0.000 0.211 320 L C 2.282 179.191 176.870 0.066 0.000 1.071 320 L CA 1.267 56.138 54.840 0.051 0.000 0.749 320 L CB -0.712 41.369 42.059 0.037 0.000 0.890 320 L HN 0.288 nan 8.230 nan 0.000 0.431 321 D N 0.225 120.658 120.400 0.056 0.000 2.190 321 D HA -0.185 4.452 4.640 -0.005 0.000 0.200 321 D C 2.097 178.449 176.300 0.086 0.000 0.992 321 D CA 1.508 55.543 54.000 0.058 0.000 0.854 321 D CB -0.039 40.785 40.800 0.040 0.000 0.936 321 D HN 0.369 nan 8.370 nan 0.000 0.462 322 A N 0.707 123.595 122.820 0.115 0.000 2.067 322 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 322 A C 0.947 178.720 177.584 0.315 0.000 1.156 322 A CA 0.210 52.358 52.037 0.186 0.000 0.683 322 A CB -0.077 19.003 19.000 0.134 0.000 0.808 322 A HN -0.054 nan 8.150 nan 0.000 0.455 323 E N 1.418 121.753 120.200 0.225 0.000 2.900 323 E HA -0.012 4.334 4.350 -0.005 0.000 0.259 323 E C -2.064 174.587 176.600 0.086 0.000 0.918 323 E CA -0.538 55.932 56.400 0.118 0.000 0.960 323 E CB 0.131 29.872 29.700 0.069 0.000 0.908 323 E HN 0.399 nan 8.360 nan 0.000 0.511 324 P HA 0.283 nan 4.420 nan 0.000 0.276 324 P C -2.460 174.817 177.300 -0.040 0.000 1.261 324 P CA -1.225 61.883 63.100 0.013 0.000 0.800 324 P CB -0.276 31.395 31.700 -0.047 0.000 1.066 325 P HA 0.367 nan 4.420 nan 0.000 0.279 325 P C -0.268 176.941 177.300 -0.152 0.000 1.252 325 P CA -0.418 62.609 63.100 -0.121 0.000 0.811 325 P CB 0.535 32.131 31.700 -0.174 0.000 1.035 326 I N 1.336 121.832 120.570 -0.122 0.000 2.416 326 I HA 0.159 4.326 4.170 -0.005 0.000 0.288 326 I C 0.526 176.526 176.117 -0.196 0.000 1.051 326 I CA -0.283 60.922 61.300 -0.159 0.000 1.375 326 I CB -0.016 37.880 38.000 -0.173 0.000 1.407 326 I HN 0.063 nan 8.210 nan 0.000 0.516 327 L N 6.264 127.379 121.223 -0.180 0.000 2.352 327 L HA 0.435 4.771 4.340 -0.005 0.000 0.269 327 L C -0.712 176.058 176.870 -0.166 0.000 1.034 327 L CA -0.848 53.928 54.840 -0.107 0.000 0.806 327 L CB 0.934 42.970 42.059 -0.040 0.000 1.244 327 L HN 0.378 nan 8.230 nan 0.000 0.447 328 Y N 0.090 120.391 120.300 0.000 0.000 2.320 328 Y HA 0.192 4.737 4.550 -0.009 0.000 0.324 328 Y C 0.826 176.754 175.900 0.046 0.000 1.190 328 Y CA 0.101 58.215 58.100 0.022 0.000 1.215 328 Y CB 1.675 40.139 38.460 0.007 0.000 1.221 328 Y HN 0.505 nan 8.280 nan 0.000 0.486 329 S N 1.428 117.251 115.700 0.205 0.000 2.593 329 S HA 0.062 4.529 4.470 -0.005 0.000 0.269 329 S C -0.239 174.472 174.600 0.186 0.000 1.334 329 S CA -0.792 57.501 58.200 0.155 0.000 1.015 329 S CB 0.201 63.482 63.200 0.135 0.000 0.912 329 S HN 0.653 nan 8.310 nan 0.000 0.541 330 E N 2.323 122.605 120.200 0.136 0.000 2.694 330 E HA -0.119 4.228 4.350 -0.005 0.000 0.250 330 E C -0.578 176.136 176.600 0.189 0.000 0.963 330 E CA 0.549 57.031 56.400 0.137 0.000 0.949 330 E CB 0.097 29.850 29.700 0.088 0.000 0.911 330 E HN 0.620 nan 8.360 nan 0.000 0.500 331 Y N 3.538 123.876 120.300 0.062 0.000 2.610 331 Y HA -0.138 4.410 4.550 -0.004 0.000 0.332 331 Y C 0.716 176.646 175.900 0.051 0.000 1.201 331 Y CA -0.050 58.081 58.100 0.053 0.000 1.465 331 Y CB 0.451 38.921 38.460 0.016 0.000 1.283 331 Y HN 0.645 nan 8.280 nan 0.000 0.563 332 D N 4.824 124.978 120.400 -0.410 0.000 2.828 332 D HA -0.139 4.498 4.640 -0.005 0.000 0.241 332 D C -2.625 173.567 176.300 -0.180 0.000 1.142 332 D CA -0.056 53.651 54.000 -0.489 0.000 0.755 332 D CB -0.288 39.987 40.800 -0.874 0.000 1.014 332 D HN 0.373 nan 8.370 nan 0.000 0.420 333 P HA 0.270 nan 4.420 nan 0.000 0.276 333 P C -0.265 177.023 177.300 -0.019 0.000 1.252 333 P CA -0.496 62.631 63.100 0.044 0.000 0.802 333 P CB 0.577 32.415 31.700 0.230 0.000 1.035 334 T N 2.718 117.268 114.554 -0.006 0.000 2.831 334 T HA 0.090 4.437 4.350 -0.005 0.000 0.291 334 T C 0.400 174.995 174.700 -0.176 0.000 0.981 334 T CA 0.273 62.336 62.100 -0.062 0.000 1.174 334 T CB -0.330 68.525 68.868 -0.021 0.000 0.929 334 T HN 0.188 nan 8.240 nan 0.000 0.532 335 R N 3.361 123.700 120.500 -0.269 0.000 2.711 335 R HA 0.444 4.780 4.340 -0.005 0.000 0.284 335 R C -2.172 173.981 176.300 -0.245 0.000 0.968 335 R CA -1.792 54.042 56.100 -0.443 0.000 0.924 335 R CB 0.963 30.966 30.300 -0.494 0.000 1.162 335 R HN 0.471 nan 8.270 nan 0.000 0.465 336 P HA 0.136 nan 4.420 nan 0.000 0.271 336 P C -0.682 176.473 177.300 -0.243 0.000 1.233 336 P CA -0.138 62.802 63.100 -0.268 0.000 0.789 336 P CB 0.318 31.949 31.700 -0.115 0.000 0.951 337 F N -0.420 119.517 119.950 -0.021 0.000 2.371 337 F HA 0.348 4.871 4.527 -0.007 0.000 0.329 337 F C 1.436 177.223 175.800 -0.021 0.000 1.107 337 F CA -0.347 57.639 58.000 -0.023 0.000 1.137 337 F CB 0.619 39.601 39.000 -0.029 0.000 1.214 337 F HN 0.268 nan 8.300 nan 0.000 0.536 338 S N 0.491 116.311 115.700 0.200 0.000 2.745 338 S HA 0.329 4.796 4.470 -0.005 0.000 0.292 338 S C 0.864 175.508 174.600 0.074 0.000 1.127 338 S CA -0.313 57.949 58.200 0.103 0.000 1.007 338 S CB 1.087 64.326 63.200 0.065 0.000 1.165 338 S HN 0.691 nan 8.310 nan 0.000 0.544 339 E N 0.574 120.799 120.200 0.042 0.000 2.072 339 E HA -0.010 4.337 4.350 -0.005 0.000 0.191 339 E C 1.946 178.551 176.600 0.008 0.000 0.985 339 E CA 1.017 57.431 56.400 0.022 0.000 0.801 339 E CB -0.595 29.125 29.700 0.033 0.000 0.750 339 E HN 0.673 nan 8.360 nan 0.000 0.452 340 A N 1.753 124.582 122.820 0.016 0.000 1.970 340 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 340 A C 2.407 179.986 177.584 -0.010 0.000 1.170 340 A CA 1.415 53.455 52.037 0.006 0.000 0.645 340 A CB -0.616 18.391 19.000 0.012 0.000 0.816 340 A HN 0.367 nan 8.150 nan 0.000 0.447 341 S N -0.430 115.277 115.700 0.010 0.000 2.355 341 S HA -0.200 4.267 4.470 -0.005 0.000 0.222 341 S C 2.119 176.662 174.600 -0.095 0.000 1.031 341 S CA 1.591 59.803 58.200 0.020 0.000 0.993 341 S CB -0.588 62.690 63.200 0.129 0.000 0.859 341 S HN 0.484 nan 8.310 nan 0.000 0.453 342 M N 0.329 119.808 119.600 -0.202 0.000 2.073 342 M HA -0.098 4.379 4.480 -0.005 0.000 0.258 342 M C 2.278 178.415 176.300 -0.273 0.000 1.070 342 M CA 1.818 56.852 55.300 -0.444 0.000 1.103 342 M CB -0.331 31.993 32.600 -0.459 0.000 1.321 342 M HN 0.339 nan 8.290 nan 0.000 0.405 343 M N -0.486 119.027 119.600 -0.145 0.000 2.202 343 M HA -0.119 4.358 4.480 -0.005 0.000 0.262 343 M C 2.220 178.476 176.300 -0.073 0.000 1.063 343 M CA 1.702 56.951 55.300 -0.085 0.000 1.097 343 M CB -1.898 30.695 32.600 -0.012 0.000 1.382 343 M HN 0.442 nan 8.290 nan 0.000 0.413 344 G N -0.028 108.733 108.800 -0.065 0.000 2.422 344 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.218 344 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.218 344 G C 1.678 176.546 174.900 -0.053 0.000 1.146 344 G CA 0.434 45.508 45.100 -0.042 0.000 0.769 344 G HN 0.408 nan 8.290 nan 0.000 0.547 345 L N -0.341 120.823 121.223 -0.099 0.000 2.095 345 L HA 0.122 4.459 4.340 -0.005 0.000 0.204 345 L C 2.860 179.669 176.870 -0.102 0.000 1.080 345 L CA 0.326 55.106 54.840 -0.100 0.000 0.759 345 L CB -0.332 41.626 42.059 -0.170 0.000 0.914 345 L HN 0.170 nan 8.230 nan 0.000 0.439 346 L N -0.848 120.284 121.223 -0.152 0.000 2.056 346 L HA -0.173 4.164 4.340 -0.005 0.000 0.207 346 L C 2.630 179.486 176.870 -0.024 0.000 1.078 346 L CA 1.337 56.104 54.840 -0.122 0.000 0.749 346 L CB -0.736 41.220 42.059 -0.172 0.000 0.901 346 L HN 0.228 nan 8.230 nan 0.000 0.433 347 T N -0.537 114.003 114.554 -0.023 0.000 2.708 347 T HA -0.203 4.144 4.350 -0.005 0.000 0.266 347 T C 1.797 176.493 174.700 -0.005 0.000 1.037 347 T CA 1.629 63.728 62.100 -0.002 0.000 1.146 347 T CB -0.331 68.529 68.868 -0.014 0.000 0.865 347 T HN 0.372 nan 8.240 nan 0.000 0.435 348 N N 0.994 119.689 118.700 -0.009 0.000 2.069 348 N HA -0.125 4.612 4.740 -0.005 0.000 0.191 348 N C 2.092 177.613 175.510 0.019 0.000 1.031 348 N CA 1.256 54.308 53.050 0.003 0.000 0.852 348 N CB -0.299 38.193 38.487 0.010 0.000 1.018 348 N HN 0.251 nan 8.380 nan 0.000 0.423 349 L N 1.480 122.718 121.223 0.025 0.000 2.046 349 L HA -0.043 4.294 4.340 -0.005 0.000 0.208 349 L C 2.466 179.370 176.870 0.056 0.000 1.077 349 L CA 2.012 56.880 54.840 0.046 0.000 0.747 349 L CB -1.024 41.065 42.059 0.050 0.000 0.896 349 L HN 0.235 nan 8.230 nan 0.000 0.432 350 A N -0.687 122.169 122.820 0.060 0.000 1.877 350 A HA -0.229 4.088 4.320 -0.005 0.000 0.216 350 A C 1.966 179.563 177.584 0.022 0.000 1.186 350 A CA 1.851 53.936 52.037 0.080 0.000 0.620 350 A CB -0.958 18.125 19.000 0.138 0.000 0.822 350 A HN 0.530 nan 8.150 nan 0.000 0.443 351 D N -0.461 119.927 120.400 -0.020 0.000 2.133 351 D HA -0.163 4.474 4.640 -0.005 0.000 0.195 351 D C 2.143 178.439 176.300 -0.006 0.000 0.997 351 D CA 1.396 55.365 54.000 -0.052 0.000 0.840 351 D CB -0.329 40.442 40.800 -0.048 0.000 0.947 351 D HN 0.462 nan 8.370 nan 0.000 0.452 352 R N 0.315 120.838 120.500 0.038 0.000 2.090 352 R HA -0.021 4.315 4.340 -0.005 0.000 0.228 352 R C 2.181 178.582 176.300 0.169 0.000 1.110 352 R CA 0.826 56.981 56.100 0.091 0.000 0.973 352 R CB -0.064 30.294 30.300 0.098 0.000 0.869 352 R HN 0.309 nan 8.270 nan 0.000 0.440 353 E N 0.495 120.770 120.200 0.125 0.000 2.150 353 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 353 E C 1.798 178.482 176.600 0.140 0.000 0.985 353 E CA 0.518 57.006 56.400 0.147 0.000 0.814 353 E CB -0.002 29.749 29.700 0.086 0.000 0.752 353 E HN 0.064 nan 8.360 nan 0.000 0.466 354 L N 0.705 121.967 121.223 0.066 0.000 1.997 354 L HA -0.249 4.088 4.340 -0.005 0.000 0.216 354 L C 2.272 179.154 176.870 0.020 0.000 1.074 354 L CA 1.571 56.419 54.840 0.013 0.000 0.763 354 L CB -0.705 41.300 42.059 -0.089 0.000 0.890 354 L HN 0.000 nan 8.230 nan 0.000 0.434 355 V N -0.613 119.295 119.914 -0.011 0.000 2.282 355 V HA -0.373 3.743 4.120 -0.005 0.000 0.249 355 V C 2.494 178.521 176.094 -0.111 0.000 1.057 355 V CA 2.155 64.396 62.300 -0.098 0.000 1.032 355 V CB -1.080 30.632 31.823 -0.185 0.000 0.645 355 V HN 0.562 nan 8.190 nan 0.000 0.447 356 H N -1.169 117.922 119.070 0.036 0.000 2.495 356 H HA -0.012 4.542 4.556 -0.004 0.000 0.287 356 H C 2.180 177.568 175.328 0.100 0.000 1.033 356 H CA 1.645 57.727 56.048 0.057 0.000 1.307 356 H CB 0.011 29.797 29.762 0.040 0.000 1.401 356 H HN 0.412 nan 8.280 nan 0.000 0.555 357 M N 0.494 120.214 119.600 0.201 0.000 2.288 357 M HA -0.112 4.365 4.480 -0.005 0.000 0.266 357 M C 1.539 177.999 176.300 0.266 0.000 1.072 357 M CA 0.911 56.361 55.300 0.250 0.000 1.132 357 M CB 0.152 32.860 32.600 0.179 0.000 1.386 357 M HN 0.039 nan 8.290 nan 0.000 0.432 358 I N 1.444 122.086 120.570 0.120 0.000 2.179 358 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 358 I C 1.914 178.052 176.117 0.035 0.000 1.088 358 I CA 1.357 62.683 61.300 0.044 0.000 1.357 358 I CB -2.206 35.802 38.000 0.013 0.000 1.051 358 I HN 0.347 nan 8.210 nan 0.000 0.409 359 N N -0.044 118.697 118.700 0.068 0.000 2.149 359 N HA -0.245 4.492 4.740 -0.005 0.000 0.188 359 N C 1.677 177.244 175.510 0.095 0.000 1.019 359 N CA 1.304 54.394 53.050 0.067 0.000 0.857 359 N CB -0.611 37.926 38.487 0.083 0.000 0.997 359 N HN 0.591 nan 8.380 nan 0.000 0.426 360 W N 1.836 123.113 121.300 -0.039 0.000 2.379 360 W HA 0.056 4.713 4.660 -0.004 0.000 0.307 360 W C 2.280 178.714 176.519 -0.142 0.000 1.200 360 W CA 1.925 59.231 57.345 -0.065 0.000 1.297 360 W CB -0.522 28.907 29.460 -0.053 0.000 1.140 360 W HN 0.046 nan 8.180 nan 0.000 0.507 361 A N 1.162 123.708 122.820 -0.457 0.000 1.883 361 A HA -0.250 4.067 4.320 -0.005 0.000 0.217 361 A C 1.913 179.033 177.584 -0.774 0.000 1.186 361 A CA 2.214 53.599 52.037 -1.086 0.000 0.624 361 A CB -0.873 17.502 19.000 -1.042 0.000 0.822 361 A HN 0.421 nan 8.150 nan 0.000 0.444 362 K N -0.635 119.592 120.400 -0.289 0.000 2.360 362 K HA -0.086 4.231 4.320 -0.005 0.000 0.201 362 K C 1.485 178.044 176.600 -0.067 0.000 1.046 362 K CA 1.138 57.420 56.287 -0.007 0.000 0.945 362 K CB -0.104 32.418 32.500 0.037 0.000 0.750 362 K HN 0.430 nan 8.250 nan 0.000 0.464 363 R N 0.494 120.881 120.500 -0.189 0.000 2.393 363 R HA 0.125 4.462 4.340 -0.005 0.000 0.244 363 R C -0.314 175.844 176.300 -0.237 0.000 0.920 363 R CA -0.164 55.844 56.100 -0.153 0.000 1.076 363 R CB 0.630 30.875 30.300 -0.092 0.000 1.119 363 R HN -0.106 nan 8.270 nan 0.000 0.524 364 V N 3.917 123.598 119.914 -0.389 0.000 2.439 364 V HA 0.113 4.230 4.120 -0.005 0.000 0.271 364 V C -2.060 173.953 176.094 -0.136 0.000 1.040 364 V CA -1.786 60.292 62.300 -0.368 0.000 1.002 364 V CB 0.823 32.279 31.823 -0.612 0.000 1.000 364 V HN -0.026 nan 8.190 nan 0.000 0.477 365 P HA 0.117 nan 4.420 nan 0.000 0.258 365 P C 1.012 178.316 177.300 0.006 0.000 1.172 365 P CA 1.665 64.746 63.100 -0.032 0.000 0.762 365 P CB 0.312 31.990 31.700 -0.037 0.000 0.764 366 G N 2.814 111.653 108.800 0.066 0.000 2.258 366 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.233 366 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.233 366 G C 0.889 175.897 174.900 0.181 0.000 1.006 366 G CA 0.117 45.316 45.100 0.166 0.000 0.620 366 G HN 0.472 nan 8.290 nan 0.000 0.511 367 F N 2.337 122.264 119.950 -0.039 0.000 2.095 367 F HA -0.070 4.454 4.527 -0.004 0.000 0.298 367 F C 2.844 178.626 175.800 -0.030 0.000 1.104 367 F CA 3.227 61.191 58.000 -0.058 0.000 1.232 367 F CB -0.322 38.584 39.000 -0.156 0.000 0.987 367 F HN 0.492 nan 8.300 nan 0.000 0.475 368 V N -2.278 117.659 119.914 0.038 0.000 2.759 368 V HA -0.199 3.917 4.120 -0.005 0.000 0.256 368 V C 1.583 177.609 176.094 -0.113 0.000 1.080 368 V CA 2.039 64.309 62.300 -0.049 0.000 1.101 368 V CB -1.013 30.814 31.823 0.006 0.000 0.698 368 V HN 0.207 nan 8.190 nan 0.000 0.477 369 D N 0.851 121.191 120.400 -0.099 0.000 2.378 369 D HA 0.107 4.744 4.640 -0.005 0.000 0.222 369 D C 0.811 176.987 176.300 -0.207 0.000 0.980 369 D CA 0.604 54.502 54.000 -0.170 0.000 0.907 369 D CB -0.214 40.422 40.800 -0.273 0.000 0.899 369 D HN 0.463 nan 8.370 nan 0.000 0.527 370 L N 0.954 122.049 121.223 -0.213 0.000 2.375 370 L HA 0.160 4.497 4.340 -0.005 0.000 0.271 370 L C 1.267 178.025 176.870 -0.187 0.000 1.107 370 L CA -0.676 54.041 54.840 -0.206 0.000 0.806 370 L CB 1.016 42.901 42.059 -0.290 0.000 1.146 370 L HN -0.065 nan 8.230 nan 0.000 0.447 371 T N -0.819 113.660 114.554 -0.126 0.000 2.855 371 T HA 0.087 4.434 4.350 -0.005 0.000 0.322 371 T C 1.397 176.032 174.700 -0.109 0.000 1.088 371 T CA 0.270 62.316 62.100 -0.090 0.000 1.104 371 T CB 0.883 69.725 68.868 -0.044 0.000 0.996 371 T HN 0.770 nan 8.240 nan 0.000 0.549 372 R N 0.649 121.109 120.500 -0.067 0.000 2.081 372 R HA -0.111 4.226 4.340 -0.005 0.000 0.235 372 R C 2.323 178.594 176.300 -0.050 0.000 1.131 372 R CA 2.699 58.757 56.100 -0.069 0.000 0.960 372 R CB -2.287 nan 30.300 nan 0.000 0.856 372 R HN 1.049 nan 8.270 nan 0.000 0.436 373 H N 1.118 120.154 119.070 -0.057 0.000 2.352 373 H HA -0.107 4.446 4.556 -0.005 0.000 0.299 373 H C 1.328 176.634 175.328 -0.036 0.000 1.097 373 H CA 2.137 58.193 56.048 0.014 0.000 1.311 373 H CB 0.018 29.789 29.762 0.015 0.000 1.377 373 H HN 0.553 nan 8.280 nan 0.000 0.504 374 D N -0.106 120.198 120.400 -0.161 0.000 2.183 374 D HA -0.103 4.534 4.640 -0.005 0.000 0.203 374 D C 2.116 178.321 176.300 -0.157 0.000 0.969 374 D CA 0.791 54.627 54.000 -0.275 0.000 0.842 374 D CB -0.189 40.436 40.800 -0.291 0.000 0.957 374 D HN 0.603 nan 8.370 nan 0.000 0.484 375 Q N 0.208 119.864 119.800 -0.240 0.000 2.119 375 Q HA -0.068 4.268 4.340 -0.005 0.000 0.201 375 Q C 2.283 178.328 176.000 0.074 0.000 0.972 375 Q CA 0.717 56.349 55.803 -0.284 0.000 0.847 375 Q CB 0.171 28.611 28.738 -0.496 0.000 0.903 375 Q HN 0.145 nan 8.270 nan 0.000 0.433 376 V N 0.075 119.951 119.914 -0.063 0.000 2.323 376 V HA -0.260 3.857 4.120 -0.005 0.000 0.244 376 V C 2.118 178.223 176.094 0.018 0.000 1.041 376 V CA 2.188 64.429 62.300 -0.099 0.000 1.025 376 V CB -0.597 30.960 31.823 -0.442 0.000 0.656 376 V HN 0.423 nan 8.190 nan 0.000 0.451 377 H N 0.129 119.138 119.070 -0.102 0.000 2.352 377 H HA -0.148 4.405 4.556 -0.005 0.000 0.299 377 H C 2.008 177.405 175.328 0.114 0.000 1.097 377 H CA 1.940 57.983 56.048 -0.008 0.000 1.311 377 H CB -0.252 29.398 29.762 -0.187 0.000 1.377 377 H HN 0.328 nan 8.280 nan 0.000 0.504 378 L N -0.469 120.818 121.223 0.106 0.000 2.083 378 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 378 L C 2.373 179.326 176.870 0.139 0.000 1.083 378 L CA 0.969 55.891 54.840 0.138 0.000 0.752 378 L CB -0.305 41.945 42.059 0.320 0.000 0.899 378 L HN 0.326 nan 8.230 nan 0.000 0.433 379 L N -0.919 120.414 121.223 0.183 0.000 2.095 379 L HA -0.122 4.215 4.340 -0.005 0.000 0.204 379 L C 2.517 179.543 176.870 0.260 0.000 1.080 379 L CA 0.812 55.770 54.840 0.197 0.000 0.759 379 L CB -0.368 41.794 42.059 0.170 0.000 0.914 379 L HN 0.193 nan 8.230 nan 0.000 0.439 380 E N -0.417 119.908 120.200 0.208 0.000 2.065 380 E HA -0.314 4.033 4.350 -0.005 0.000 0.201 380 E C 2.261 179.039 176.600 0.297 0.000 1.016 380 E CA 2.045 58.618 56.400 0.289 0.000 0.818 380 E CB -0.153 29.665 29.700 0.197 0.000 0.749 380 E HN 0.546 nan 8.360 nan 0.000 0.453 381 C N -0.461 118.892 119.300 0.087 0.000 2.450 381 C HA 0.031 4.487 4.460 -0.005 0.000 0.279 381 C C 2.513 177.491 174.990 -0.020 0.000 1.335 381 C CA 0.807 59.830 59.018 0.009 0.000 1.749 381 C CB -0.487 27.197 27.740 -0.094 0.000 1.963 381 C HN 0.479 nan 8.230 nan 0.000 0.501 382 A N 0.199 123.038 122.820 0.032 0.000 2.252 382 A HA 0.090 4.407 4.320 -0.005 0.000 0.213 382 A C 1.889 179.465 177.584 -0.012 0.000 1.188 382 A CA 0.153 52.192 52.037 0.002 0.000 0.863 382 A CB -0.603 18.435 19.000 0.062 0.000 0.893 382 A HN 0.836 nan 8.150 nan 0.000 0.495 383 W N -0.413 120.909 121.300 0.035 0.000 2.338 383 W HA -0.199 4.457 4.660 -0.006 0.000 0.304 383 W C 1.199 177.729 176.519 0.018 0.000 1.212 383 W CA 1.277 58.640 57.345 0.031 0.000 1.264 383 W CB -1.061 28.416 29.460 0.029 0.000 1.142 383 W HN 0.280 nan 8.180 nan 0.000 0.512 384 L N 1.828 122.478 121.223 -0.955 0.000 2.044 384 L HA -0.093 4.243 4.340 -0.005 0.000 0.205 384 L C 2.637 179.318 176.870 -0.316 0.000 1.075 384 L CA 2.157 56.515 54.840 -0.803 0.000 0.747 384 L CB -1.122 40.214 42.059 -1.206 0.000 0.903 384 L HN -0.017 nan 8.230 nan 0.000 0.435 385 E N -0.378 119.660 120.200 -0.271 0.000 2.114 385 E HA -0.287 4.060 4.350 -0.005 0.000 0.199 385 E C 2.213 178.775 176.600 -0.063 0.000 1.008 385 E CA 2.014 58.338 56.400 -0.126 0.000 0.810 385 E CB -0.292 29.358 29.700 -0.083 0.000 0.739 385 E HN 0.558 nan 8.360 nan 0.000 0.456 386 I N 0.736 121.279 120.570 -0.046 0.000 2.202 386 I HA -0.277 3.890 4.170 -0.005 0.000 0.242 386 I C 2.348 178.441 176.117 -0.040 0.000 1.091 386 I CA 0.877 62.148 61.300 -0.048 0.000 1.368 386 I CB -0.194 37.791 38.000 -0.025 0.000 1.058 386 I HN 0.107 nan 8.210 nan 0.000 0.410 387 L N -0.271 120.959 121.223 0.012 0.000 2.012 387 L HA -0.267 4.070 4.340 -0.005 0.000 0.210 387 L C 2.658 179.538 176.870 0.017 0.000 1.073 387 L CA 1.639 56.503 54.840 0.039 0.000 0.748 387 L CB -0.456 41.675 42.059 0.120 0.000 0.891 387 L HN 0.286 nan 8.230 nan 0.000 0.431 388 M N -0.944 118.650 119.600 -0.009 0.000 2.213 388 M HA -0.230 4.247 4.480 -0.005 0.000 0.263 388 M C 2.298 178.619 176.300 0.035 0.000 1.062 388 M CA 1.643 56.932 55.300 -0.019 0.000 1.105 388 M CB -0.168 32.399 32.600 -0.055 0.000 1.385 388 M HN 0.265 nan 8.290 nan 0.000 0.417 389 I N -0.201 120.421 120.570 0.087 0.000 2.500 389 I HA -0.109 4.058 4.170 -0.005 0.000 0.252 389 I C 2.171 178.488 176.117 0.333 0.000 1.142 389 I CA 0.920 62.359 61.300 0.233 0.000 1.451 389 I CB -0.337 37.798 38.000 0.224 0.000 1.093 389 I HN 0.262 nan 8.210 nan 0.000 0.430 390 G N 1.392 110.322 108.800 0.217 0.000 2.514 390 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.217 390 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.217 390 G C 1.528 176.475 174.900 0.079 0.000 1.198 390 G CA 1.110 46.318 45.100 0.179 0.000 0.780 390 G HN 0.374 nan 8.290 nan 0.000 0.565 391 L N 0.704 121.920 121.223 -0.013 0.000 1.991 391 L HA -0.164 4.172 4.340 -0.005 0.000 0.221 391 L C 3.009 179.803 176.870 -0.126 0.000 1.079 391 L CA 1.985 56.734 54.840 -0.151 0.000 0.778 391 L CB -0.833 41.069 42.059 -0.261 0.000 0.893 391 L HN 0.107 nan 8.230 nan 0.000 0.437 392 V N -0.663 119.238 119.914 -0.021 0.000 2.392 392 V HA -0.338 3.779 4.120 -0.005 0.000 0.249 392 V C 2.141 178.316 176.094 0.136 0.000 1.059 392 V CA 2.181 64.511 62.300 0.051 0.000 1.051 392 V CB -0.937 30.975 31.823 0.148 0.000 0.658 392 V HN 0.768 nan 8.190 nan 0.000 0.455 393 W N 1.246 122.507 121.300 -0.065 0.000 2.353 393 W HA -0.195 4.463 4.660 -0.004 0.000 0.319 393 W C 2.633 179.001 176.519 -0.252 0.000 1.207 393 W CA 1.713 58.890 57.345 -0.281 0.000 1.291 393 W CB -0.400 28.550 29.460 -0.849 0.000 1.159 393 W HN 0.146 nan 8.180 nan 0.000 0.478 394 R N 0.233 120.570 120.500 -0.271 0.000 2.153 394 R HA -0.179 4.158 4.340 -0.005 0.000 0.252 394 R C 2.121 178.276 176.300 -0.242 0.000 1.158 394 R CA 2.107 58.025 56.100 -0.305 0.000 0.975 394 R CB -0.794 29.394 30.300 -0.188 0.000 0.871 394 R HN 0.089 nan 8.270 nan 0.000 0.450 395 S N 0.274 115.859 115.700 -0.191 0.000 2.593 395 S HA 0.098 4.565 4.470 -0.005 0.000 0.217 395 S C 1.564 176.131 174.600 -0.055 0.000 0.966 395 S CA 0.133 58.268 58.200 -0.109 0.000 0.914 395 S CB 0.140 63.233 63.200 -0.179 0.000 0.776 395 S HN 0.229 nan 8.310 nan 0.000 0.523 396 M N 1.563 121.066 119.600 -0.161 0.000 2.108 396 M HA -0.136 4.341 4.480 -0.005 0.000 0.261 396 M C 1.507 177.715 176.300 -0.153 0.000 1.066 396 M CA 1.379 56.588 55.300 -0.152 0.000 1.107 396 M CB -0.252 32.196 32.600 -0.253 0.000 1.356 396 M HN 0.335 nan 8.290 nan 0.000 0.406 397 E N -0.470 119.593 120.200 -0.228 0.000 2.336 397 E HA 0.046 4.393 4.350 -0.005 0.000 0.214 397 E C -0.594 175.714 176.600 -0.487 0.000 1.144 397 E CA 0.032 56.245 56.400 -0.312 0.000 1.294 397 E CB -0.204 29.288 29.700 -0.347 0.000 1.263 397 E HN 0.516 nan 8.360 nan 0.000 0.439 398 H N 1.066 120.073 119.070 -0.104 0.000 2.429 398 H HA 0.239 4.792 4.556 -0.005 0.000 0.231 398 H C -2.605 172.694 175.328 -0.048 0.000 1.416 398 H CA -1.940 54.066 56.048 -0.070 0.000 1.443 398 H CB 0.923 30.640 29.762 -0.075 0.000 1.591 398 H HN 0.170 nan 8.280 nan 0.000 0.507 399 P HA -0.028 nan 4.420 nan 0.000 0.258 399 P C 1.202 178.537 177.300 0.058 0.000 1.172 399 P CA 1.522 64.637 63.100 0.025 0.000 0.762 399 P CB 0.453 32.155 31.700 0.003 0.000 0.764 400 G N 2.170 111.010 108.800 0.066 0.000 2.195 400 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.246 400 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.246 400 G C -0.010 174.984 174.900 0.156 0.000 0.984 400 G CA -0.114 45.048 45.100 0.103 0.000 0.633 400 G HN 0.552 nan 8.290 nan 0.000 0.525 401 K N -0.389 120.080 120.400 0.115 0.000 2.426 401 K HA 0.718 5.035 4.320 -0.005 0.000 0.251 401 K C -0.515 176.063 176.600 -0.035 0.000 0.941 401 K CA -0.861 55.498 56.287 0.119 0.000 0.808 401 K CB 2.134 34.694 32.500 0.100 0.000 1.265 401 K HN 0.074 nan 8.250 nan 0.000 0.432 402 L N 3.516 124.684 121.223 -0.093 0.000 2.265 402 L HA 0.387 4.724 4.340 -0.005 0.000 0.289 402 L C -0.313 176.355 176.870 -0.337 0.000 1.033 402 L CA -0.690 53.900 54.840 -0.416 0.000 0.814 402 L CB 0.997 42.525 42.059 -0.886 0.000 1.203 402 L HN 0.453 nan 8.230 nan 0.000 0.423 403 L N 3.658 124.653 121.223 -0.380 0.000 2.399 403 L HA 0.165 4.502 4.340 -0.005 0.000 0.257 403 L C 0.642 177.359 176.870 -0.255 0.000 1.236 403 L CA 0.023 54.691 54.840 -0.286 0.000 1.144 403 L CB -0.140 41.702 42.059 -0.362 0.000 1.379 403 L HN 0.527 nan 8.230 nan 0.000 0.414 404 F N 2.370 122.256 119.950 -0.107 0.000 2.146 404 F HA 0.014 4.538 4.527 -0.005 0.000 0.298 404 F C 1.486 177.232 175.800 -0.090 0.000 1.096 404 F CA 1.015 58.964 58.000 -0.084 0.000 1.275 404 F CB -0.152 38.813 39.000 -0.058 0.000 1.008 404 F HN 0.500 nan 8.300 nan 0.000 0.480 405 A N -1.477 121.401 122.820 0.097 0.000 2.594 405 A HA 0.551 4.867 4.320 -0.005 0.000 0.291 405 A C -2.131 175.406 177.584 -0.078 0.000 1.105 405 A CA -1.166 50.847 52.037 -0.039 0.000 0.694 405 A CB 0.593 19.597 19.000 0.007 0.000 1.291 405 A HN -0.154 nan 8.150 nan 0.000 0.410 406 P HA -0.059 nan 4.420 nan 0.000 0.221 406 P C 0.588 177.916 177.300 0.047 0.000 1.150 406 P CA 1.242 64.267 63.100 -0.125 0.000 0.800 406 P CB 0.105 31.658 31.700 -0.246 0.000 0.787 407 N N -0.157 118.634 118.700 0.151 0.000 2.295 407 N HA 0.071 4.808 4.740 -0.005 0.000 0.221 407 N C -0.135 175.488 175.510 0.188 0.000 1.129 407 N CA 0.028 53.212 53.050 0.222 0.000 0.836 407 N CB -0.186 38.505 38.487 0.341 0.000 1.040 407 N HN 0.057 nan 8.380 nan 0.000 0.494 408 L N 0.636 121.943 121.223 0.140 0.000 2.435 408 L HA 0.423 4.760 4.340 -0.005 0.000 0.259 408 L C -1.716 175.261 176.870 0.179 0.000 1.563 408 L CA -0.680 54.263 54.840 0.172 0.000 0.789 408 L CB 0.814 42.968 42.059 0.159 0.000 0.989 408 L HN 0.071 nan 8.230 nan 0.000 0.522 409 L N 2.784 124.087 121.223 0.132 0.000 2.262 409 L HA 0.633 4.970 4.340 -0.005 0.000 0.288 409 L C -1.331 175.642 176.870 0.173 0.000 1.035 409 L CA 0.006 54.900 54.840 0.090 0.000 0.820 409 L CB 0.888 42.926 42.059 -0.035 0.000 1.204 409 L HN 0.351 nan 8.230 nan 0.000 0.424 410 L N 4.311 125.702 121.223 0.281 0.000 2.329 410 L HA 0.533 4.870 4.340 -0.005 0.000 0.279 410 L C -0.255 176.859 176.870 0.407 0.000 1.014 410 L CA -0.970 54.080 54.840 0.349 0.000 0.814 410 L CB 1.664 43.991 42.059 0.446 0.000 1.257 410 L HN 0.643 nan 8.230 nan 0.000 0.424 411 D N 0.888 121.447 120.400 0.265 0.000 2.451 411 D HA 0.139 4.776 4.640 -0.005 0.000 0.259 411 D C 0.933 177.224 176.300 -0.015 0.000 1.201 411 D CA -0.737 53.395 54.000 0.220 0.000 1.028 411 D CB 0.815 41.678 40.800 0.106 0.000 1.095 411 D HN 0.421 nan 8.370 nan 0.000 0.539 412 R N -0.504 119.883 120.500 -0.189 0.000 2.237 412 R HA -0.071 4.266 4.340 -0.005 0.000 0.219 412 R C 0.615 176.638 176.300 -0.462 0.000 1.080 412 R CA 0.837 56.531 56.100 -0.677 0.000 0.995 412 R CB -0.102 30.042 30.300 -0.260 0.000 0.875 412 R HN 0.421 nan 8.270 nan 0.000 0.462 413 N N 0.039 118.610 118.700 -0.216 0.000 2.432 413 N HA -0.038 4.699 4.740 -0.005 0.000 0.174 413 N C 1.333 176.796 175.510 -0.079 0.000 1.037 413 N CA 0.412 53.384 53.050 -0.130 0.000 0.892 413 N CB 0.107 38.554 38.487 -0.066 0.000 1.049 413 N HN 0.295 nan 8.380 nan 0.000 0.442 414 Q N 0.823 120.603 119.800 -0.033 0.000 1.927 414 Q HA -0.059 4.278 4.340 -0.005 0.000 0.210 414 Q C 1.036 177.107 176.000 0.117 0.000 1.001 414 Q CA 1.244 57.081 55.803 0.056 0.000 0.862 414 Q CB -0.753 28.058 28.738 0.123 0.000 0.934 414 Q HN 0.232 nan 8.270 nan 0.000 0.420 415 G N 0.698 109.569 108.800 0.118 0.000 2.559 415 G HA2 0.287 4.244 3.960 -0.005 0.000 0.235 415 G HA3 0.287 4.244 3.960 -0.005 0.000 0.235 415 G C -0.281 174.641 174.900 0.036 0.000 1.266 415 G CA 0.289 45.451 45.100 0.105 0.000 0.847 415 G HN 0.338 nan 8.290 nan 0.000 0.583 419 E N 1.641 121.836 120.200 -0.007 0.000 2.204 419 E HA -0.072 4.275 4.350 -0.005 0.000 0.194 419 E C 1.456 178.053 176.600 -0.005 0.000 0.989 419 E CA 1.858 58.254 56.400 -0.006 0.000 0.824 419 E CB -0.072 29.631 29.700 0.006 0.000 0.756 419 E HN 0.989 nan 8.360 nan 0.000 0.477 420 G N 0.625 109.419 108.800 -0.010 0.000 2.464 420 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.217 420 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.217 420 G C 1.527 176.390 174.900 -0.062 0.000 1.138 420 G CA 0.342 45.433 45.100 -0.016 0.000 0.793 420 G HN 0.155 nan 8.290 nan 0.000 0.539 421 M N 0.639 120.170 119.600 -0.116 0.000 2.156 421 M HA -0.004 4.473 4.480 -0.005 0.000 0.264 421 M C 2.710 179.017 176.300 0.013 0.000 1.067 421 M CA 0.831 56.058 55.300 -0.122 0.000 1.131 421 M CB -0.746 31.749 32.600 -0.174 0.000 1.368 421 M HN 0.108 nan 8.290 nan 0.000 0.416 422 V N 0.877 120.792 119.914 0.002 0.000 2.594 422 V HA -0.215 3.901 4.120 -0.005 0.000 0.253 422 V C 2.883 179.031 176.094 0.090 0.000 1.069 422 V CA 2.319 64.633 62.300 0.024 0.000 1.082 422 V CB -1.957 29.849 31.823 -0.028 0.000 0.680 422 V HN 0.624 nan 8.190 nan 0.000 0.469 423 E N 0.409 120.647 120.200 0.063 0.000 2.072 423 E HA -0.156 4.191 4.350 -0.005 0.000 0.190 423 E C 1.970 178.628 176.600 0.098 0.000 0.982 423 E CA 1.519 57.966 56.400 0.079 0.000 0.803 423 E CB -0.534 29.202 29.700 0.061 0.000 0.755 423 E HN 0.667 nan 8.360 nan 0.000 0.453 424 I N -0.822 119.790 120.570 0.071 0.000 2.142 424 I HA -0.122 4.045 4.170 -0.005 0.000 0.240 424 I C 2.499 178.676 176.117 0.101 0.000 1.078 424 I CA 1.551 62.879 61.300 0.047 0.000 1.343 424 I CB -0.292 37.707 38.000 -0.002 0.000 1.046 424 I HN 0.321 nan 8.210 nan 0.000 0.405 425 F N 2.255 122.214 119.950 0.015 0.000 2.043 425 F HA -0.360 4.164 4.527 -0.006 0.000 0.297 425 F C 2.264 178.082 175.800 0.030 0.000 1.118 425 F CA 2.173 60.199 58.000 0.044 0.000 1.202 425 F CB -0.473 38.559 39.000 0.054 0.000 0.965 425 F HN 0.125 nan 8.300 nan 0.000 0.482 426 D N -0.059 120.560 120.400 0.365 0.000 2.149 426 D HA -0.257 4.380 4.640 -0.005 0.000 0.194 426 D C 2.418 178.793 176.300 0.126 0.000 1.001 426 D CA 1.905 56.038 54.000 0.222 0.000 0.849 426 D CB -0.436 40.457 40.800 0.156 0.000 0.939 426 D HN 0.363 nan 8.370 nan 0.000 0.449 427 M N -0.166 119.505 119.600 0.117 0.000 2.067 427 M HA -0.139 4.337 4.480 -0.005 0.000 0.260 427 M C 2.428 178.754 176.300 0.043 0.000 1.069 427 M CA 1.088 56.465 55.300 0.129 0.000 1.117 427 M CB -0.373 32.306 32.600 0.132 0.000 1.334 427 M HN 0.009 nan 8.290 nan 0.000 0.407 428 L N 0.023 121.218 121.223 -0.047 0.000 2.079 428 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 428 L C 2.393 179.177 176.870 -0.144 0.000 1.081 428 L CA 1.152 55.909 54.840 -0.137 0.000 0.752 428 L CB -0.728 41.175 42.059 -0.259 0.000 0.896 428 L HN 0.323 nan 8.230 nan 0.000 0.433 429 L N -0.619 120.533 121.223 -0.118 0.000 2.027 429 L HA -0.201 4.135 4.340 -0.005 0.000 0.206 429 L C 2.918 179.764 176.870 -0.039 0.000 1.074 429 L CA 1.156 55.955 54.840 -0.069 0.000 0.745 429 L CB -0.677 41.399 42.059 0.029 0.000 0.898 429 L HN 0.261 nan 8.230 nan 0.000 0.433 430 A N -0.140 122.672 122.820 -0.013 0.000 1.873 430 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 430 A C 2.338 179.875 177.584 -0.079 0.000 1.193 430 A CA 2.667 54.687 52.037 -0.027 0.000 0.629 430 A CB -1.169 17.826 19.000 -0.007 0.000 0.826 430 A HN 0.432 nan 8.150 nan 0.000 0.447 431 T N -0.450 114.047 114.554 -0.095 0.000 2.665 431 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 431 T C 2.237 176.756 174.700 -0.302 0.000 1.035 431 T CA 1.854 63.815 62.100 -0.232 0.000 1.151 431 T CB -0.560 68.189 68.868 -0.198 0.000 0.862 431 T HN 0.490 nan 8.240 nan 0.000 0.438 432 S N 0.693 116.302 115.700 -0.151 0.000 2.370 432 S HA -0.155 4.312 4.470 -0.005 0.000 0.226 432 S C 2.357 176.944 174.600 -0.023 0.000 1.033 432 S CA 1.643 59.811 58.200 -0.052 0.000 1.011 432 S CB -0.537 62.629 63.200 -0.057 0.000 0.852 432 S HN 0.553 nan 8.310 nan 0.000 0.457 433 S N 1.139 116.812 115.700 -0.044 0.000 2.356 433 S HA -0.123 4.344 4.470 -0.005 0.000 0.223 433 S C 1.866 176.459 174.600 -0.012 0.000 1.032 433 S CA 1.469 59.656 58.200 -0.022 0.000 1.005 433 S CB -0.473 62.713 63.200 -0.023 0.000 0.867 433 S HN 0.562 nan 8.310 nan 0.000 0.449 434 R N 0.852 121.313 120.500 -0.066 0.000 2.083 434 R HA -0.069 4.268 4.340 -0.005 0.000 0.237 434 R C 1.791 178.132 176.300 0.068 0.000 1.137 434 R CA 1.519 57.585 56.100 -0.057 0.000 0.951 434 R CB -0.661 29.546 30.300 -0.154 0.000 0.851 434 R HN 0.288 nan 8.270 nan 0.000 0.434 435 F N 0.881 120.857 119.950 0.042 0.000 2.161 435 F HA -0.099 4.424 4.527 -0.005 0.000 0.300 435 F C 2.480 178.303 175.800 0.038 0.000 1.089 435 F CA 1.435 59.475 58.000 0.068 0.000 1.282 435 F CB -0.776 38.289 39.000 0.109 0.000 1.010 435 F HN 0.129 nan 8.300 nan 0.000 0.485 436 R N -0.333 120.280 120.500 0.189 0.000 2.066 436 R HA -0.160 4.177 4.340 -0.005 0.000 0.232 436 R C 2.200 178.537 176.300 0.061 0.000 1.131 436 R CA 1.303 57.446 56.100 0.072 0.000 0.955 436 R CB -0.142 30.166 30.300 0.013 0.000 0.851 436 R HN 0.082 nan 8.270 nan 0.000 0.432 437 M N 0.306 119.941 119.600 0.059 0.000 2.106 437 M HA -0.188 4.289 4.480 -0.005 0.000 0.259 437 M C 2.078 178.414 176.300 0.061 0.000 1.068 437 M CA 1.714 57.040 55.300 0.044 0.000 1.100 437 M CB -0.663 31.954 32.600 0.030 0.000 1.351 437 M HN 0.246 nan 8.290 nan 0.000 0.404 438 M N -0.560 119.102 119.600 0.104 0.000 2.618 438 M HA 0.007 4.484 4.480 -0.005 0.000 0.240 438 M C 0.249 176.608 176.300 0.098 0.000 1.123 438 M CA -0.057 55.309 55.300 0.109 0.000 1.060 438 M CB -0.751 31.948 32.600 0.166 0.000 1.535 438 M HN 0.290 nan 8.290 nan 0.000 0.507 439 N N 2.224 120.975 118.700 0.086 0.000 2.688 439 N HA -0.183 4.553 4.740 -0.005 0.000 0.258 439 N C -0.805 174.760 175.510 0.092 0.000 1.016 439 N CA 0.154 53.244 53.050 0.067 0.000 0.747 439 N CB -0.988 37.524 38.487 0.041 0.000 0.895 439 N HN 0.351 nan 8.380 nan 0.000 0.543 440 L N 0.784 122.085 121.223 0.130 0.000 2.525 440 L HA 0.083 4.420 4.340 -0.005 0.000 0.278 440 L C 0.501 177.487 176.870 0.194 0.000 1.218 440 L CA 0.737 55.648 54.840 0.119 0.000 0.878 440 L CB 0.500 42.567 42.059 0.014 0.000 1.127 440 L HN 0.262 nan 8.230 nan 0.000 0.492 441 Q N 3.421 123.296 119.800 0.124 0.000 2.230 441 Q HA 0.264 4.601 4.340 -0.005 0.000 0.248 441 Q C 1.061 177.097 176.000 0.060 0.000 0.915 441 Q CA 0.393 56.280 55.803 0.140 0.000 0.900 441 Q CB 1.386 30.165 28.738 0.068 0.000 1.229 441 Q HN 0.901 nan 8.270 nan 0.000 0.439 442 G N 2.091 110.957 108.800 0.110 0.000 2.469 442 G HA2 -0.315 3.641 3.960 -0.005 0.000 0.219 442 G HA3 -0.315 3.641 3.960 -0.005 0.000 0.219 442 G C 0.912 175.731 174.900 -0.136 0.000 1.150 442 G CA 0.954 45.954 45.100 -0.166 0.000 0.763 442 G HN 0.574 nan 8.290 nan 0.000 0.561 443 E N 0.456 120.632 120.200 -0.040 0.000 2.204 443 E HA -0.002 4.345 4.350 -0.005 0.000 0.194 443 E C 2.378 178.941 176.600 -0.062 0.000 0.989 443 E CA 1.000 57.380 56.400 -0.035 0.000 0.824 443 E CB -0.049 29.653 29.700 0.003 0.000 0.756 443 E HN 0.631 nan 8.360 nan 0.000 0.477 444 E N -0.306 119.853 120.200 -0.069 0.000 2.076 444 E HA -0.108 4.239 4.350 -0.005 0.000 0.190 444 E C 1.730 178.237 176.600 -0.155 0.000 0.979 444 E CA 0.571 56.922 56.400 -0.081 0.000 0.807 444 E CB -0.189 29.481 29.700 -0.050 0.000 0.761 444 E HN 0.264 nan 8.360 nan 0.000 0.454 445 F N 2.101 121.804 119.950 -0.413 0.000 2.126 445 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 445 F C 2.154 177.715 175.800 -0.398 0.000 1.096 445 F CA 1.592 59.255 58.000 -0.562 0.000 1.255 445 F CB -0.317 37.999 39.000 -1.139 0.000 0.997 445 F HN -0.088 nan 8.300 nan 0.000 0.479 446 V N -1.825 117.778 119.914 -0.519 0.000 2.548 446 V HA -0.213 3.903 4.120 -0.005 0.000 0.249 446 V C 2.380 178.301 176.094 -0.288 0.000 1.055 446 V CA 1.573 63.585 62.300 -0.480 0.000 1.065 446 V CB -1.802 29.915 31.823 -0.177 0.000 0.681 446 V HN 0.524 nan 8.190 nan 0.000 0.462 447 C N 0.364 119.541 119.300 -0.204 0.000 2.432 447 C HA -0.018 4.439 4.460 -0.005 0.000 0.277 447 C C 2.779 177.690 174.990 -0.132 0.000 1.249 447 C CA 1.344 60.288 59.018 -0.123 0.000 1.725 447 C CB -1.219 26.475 27.740 -0.075 0.000 2.028 447 C HN 0.602 nan 8.230 nan 0.000 0.477 448 L N 0.672 121.785 121.223 -0.183 0.000 2.046 448 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 448 L C 2.643 179.416 176.870 -0.161 0.000 1.077 448 L CA 1.691 56.448 54.840 -0.138 0.000 0.747 448 L CB -0.696 41.290 42.059 -0.122 0.000 0.896 448 L HN 0.418 nan 8.230 nan 0.000 0.432 449 K N -0.264 119.931 120.400 -0.342 0.000 2.057 449 K HA -0.155 4.162 4.320 -0.005 0.000 0.207 449 K C 2.304 178.921 176.600 0.029 0.000 1.049 449 K CA 1.565 57.682 56.287 -0.283 0.000 0.931 449 K CB 0.025 32.122 32.500 -0.671 0.000 0.714 449 K HN 0.062 nan 8.250 nan 0.000 0.440 450 S N 0.880 116.618 115.700 0.063 0.000 2.359 450 S HA -0.120 4.347 4.470 -0.005 0.000 0.224 450 S C 1.831 176.437 174.600 0.011 0.000 1.035 450 S CA 1.393 59.637 58.200 0.073 0.000 1.018 450 S CB -0.242 62.951 63.200 -0.011 0.000 0.876 450 S HN 0.277 nan 8.310 nan 0.000 0.448 451 I N 1.222 121.785 120.570 -0.012 0.000 2.163 451 I HA -0.226 3.941 4.170 -0.005 0.000 0.243 451 I C 2.031 178.154 176.117 0.010 0.000 1.085 451 I CA 1.250 62.545 61.300 -0.008 0.000 1.347 451 I CB -0.404 37.595 38.000 -0.002 0.000 1.044 451 I HN 0.284 nan 8.210 nan 0.000 0.408 452 I N 0.190 120.773 120.570 0.022 0.000 2.194 452 I HA -0.334 3.833 4.170 -0.005 0.000 0.246 452 I C 2.564 178.709 176.117 0.047 0.000 1.093 452 I CA 1.343 62.664 61.300 0.036 0.000 1.355 452 I CB -0.343 37.676 38.000 0.031 0.000 1.046 452 I HN 0.281 nan 8.210 nan 0.000 0.413 453 L N 0.756 122.026 121.223 0.078 0.000 2.046 453 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 453 L C 2.155 179.058 176.870 0.055 0.000 1.077 453 L CA 1.963 56.851 54.840 0.080 0.000 0.747 453 L CB -0.403 41.681 42.059 0.042 0.000 0.896 453 L HN 0.144 nan 8.230 nan 0.000 0.432 454 L N -0.783 120.448 121.223 0.014 0.000 2.375 454 L HA -0.016 4.321 4.340 -0.005 0.000 0.215 454 L C 2.278 179.076 176.870 -0.120 0.000 1.108 454 L CA 0.829 55.656 54.840 -0.022 0.000 0.830 454 L CB -0.582 41.444 42.059 -0.054 0.000 0.959 454 L HN 0.457 nan 8.230 nan 0.000 0.457 455 N N -0.516 118.129 118.700 -0.091 0.000 2.305 455 N HA -0.097 4.640 4.740 -0.005 0.000 0.179 455 N C 1.813 177.245 175.510 -0.130 0.000 1.019 455 N CA 0.738 53.701 53.050 -0.144 0.000 0.869 455 N CB 0.336 38.818 38.487 -0.009 0.000 1.000 455 N HN 0.103 nan 8.380 nan 0.000 0.431 456 S N -0.400 115.286 115.700 -0.022 0.000 2.383 456 S HA -0.068 4.399 4.470 -0.005 0.000 0.229 456 S C 1.566 176.179 174.600 0.022 0.000 1.030 456 S CA 1.420 59.639 58.200 0.033 0.000 1.002 456 S CB -0.267 62.949 63.200 0.026 0.000 0.829 456 S HN 0.583 nan 8.310 nan 0.000 0.467 457 G N -0.309 108.471 108.800 -0.033 0.000 3.159 457 G HA2 0.179 4.136 3.960 -0.005 0.000 0.232 457 G HA3 0.179 4.136 3.960 -0.005 0.000 0.232 457 G C 1.007 175.949 174.900 0.071 0.000 1.116 457 G CA -0.018 45.074 45.100 -0.013 0.000 0.767 457 G HN 0.363 nan 8.290 nan 0.000 0.547 458 V N -0.002 119.739 119.914 -0.288 0.000 2.667 458 V HA -0.025 4.091 4.120 -0.005 0.000 0.252 458 V C 2.079 177.841 176.094 -0.553 0.000 1.065 458 V CA 1.236 63.111 62.300 -0.709 0.000 1.083 458 V CB -0.479 30.796 31.823 -0.912 0.000 0.692 458 V HN 0.543 nan 8.190 nan 0.000 0.468 459 Y N 0.775 121.063 120.300 -0.020 0.000 2.509 459 Y HA -0.017 4.530 4.550 -0.006 0.000 0.293 459 Y C 2.116 178.091 175.900 0.125 0.000 1.133 459 Y CA 1.059 59.189 58.100 0.050 0.000 1.283 459 Y CB -0.259 38.240 38.460 0.065 0.000 1.001 459 Y HN 0.461 nan 8.280 nan 0.000 0.555 460 T N -3.383 111.377 114.554 0.343 0.000 3.258 460 T HA 0.148 4.494 4.350 -0.005 0.000 0.259 460 T C 0.767 175.728 174.700 0.436 0.000 0.963 460 T CA -0.260 62.068 62.100 0.380 0.000 0.919 460 T CB -0.902 68.197 68.868 0.386 0.000 1.110 460 T HN -0.004 nan 8.240 nan 0.000 0.550 461 F N 1.318 121.325 119.950 0.096 0.000 2.234 461 F HA 0.302 4.826 4.527 -0.006 0.000 0.296 461 F C 2.030 177.819 175.800 -0.018 0.000 1.089 461 F CA -0.490 57.488 58.000 -0.036 0.000 1.343 461 F CB -0.286 38.722 39.000 0.013 0.000 1.040 461 F HN 0.168 nan 8.300 nan 0.000 0.498 462 L N -2.024 119.328 121.223 0.215 0.000 3.803 462 L HA -0.339 3.997 4.340 -0.005 0.000 0.407 462 L C 0.946 177.877 176.870 0.101 0.000 0.735 462 L CA 1.269 56.185 54.840 0.127 0.000 2.621 462 L CB -1.801 40.306 42.059 0.081 0.000 1.075 462 L HN 0.456 nan 8.230 nan 0.000 0.644 463 S N -1.687 114.081 115.700 0.114 0.000 3.943 463 S HA 0.033 4.500 4.470 -0.005 0.000 0.632 463 S C 0.889 175.521 174.600 0.052 0.000 1.980 463 S CA 2.212 60.466 58.200 0.091 0.000 2.937 463 S CB -1.442 61.806 63.200 0.081 0.000 0.297 463 S HN 1.926 nan 8.310 nan 0.000 1.160 464 S N -1.746 113.980 115.700 0.043 0.000 4.116 464 S HA -0.115 4.352 4.470 -0.005 0.000 0.623 464 S C 1.742 176.358 174.600 0.027 0.000 1.933 464 S CA 1.954 60.170 58.200 0.026 0.000 4.224 464 S CB -2.310 60.898 63.200 0.012 0.000 0.208 464 S HN 2.908 nan 8.310 nan 0.000 0.527 465 T N 2.137 116.699 114.554 0.013 0.000 2.701 465 T HA -0.085 4.262 4.350 -0.005 0.000 0.269 465 T C 1.214 175.926 174.700 0.019 0.000 1.011 465 T CA 1.001 63.106 62.100 0.009 0.000 1.157 465 T CB -0.101 68.764 68.868 -0.005 0.000 1.063 465 T HN 1.252 nan 8.240 nan 0.000 0.457 466 L N 4.843 126.074 121.223 0.013 0.000 2.042 466 L HA 0.031 4.368 4.340 -0.005 0.000 0.210 466 L C 2.786 179.670 176.870 0.022 0.000 1.076 466 L CA 3.015 57.865 54.840 0.017 0.000 0.749 466 L CB -1.401 40.664 42.059 0.009 0.000 0.893 466 L HN 0.908 nan 8.230 nan 0.000 0.432 467 K N -1.149 119.259 120.400 0.014 0.000 2.097 467 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 467 K C 2.376 178.999 176.600 0.039 0.000 1.050 467 K CA 1.523 57.818 56.287 0.014 0.000 0.938 467 K CB -1.491 31.006 32.500 -0.006 0.000 0.718 467 K HN 0.542 nan 8.250 nan 0.000 0.442 468 S N 0.049 115.776 115.700 0.045 0.000 2.399 468 S HA -0.044 4.423 4.470 -0.005 0.000 0.231 468 S C 2.072 176.748 174.600 0.127 0.000 1.022 468 S CA 1.220 59.473 58.200 0.089 0.000 0.983 468 S CB -0.306 62.937 63.200 0.071 0.000 0.803 468 S HN 0.504 nan 8.310 nan 0.000 0.480 469 L N 0.774 122.049 121.223 0.087 0.000 2.072 469 L HA 0.007 4.343 4.340 -0.005 0.000 0.205 469 L C 2.747 179.671 176.870 0.089 0.000 1.079 469 L CA 1.284 56.175 54.840 0.086 0.000 0.752 469 L CB -0.489 41.607 42.059 0.061 0.000 0.906 469 L HN 0.356 nan 8.230 nan 0.000 0.436 470 E N -0.082 120.161 120.200 0.072 0.000 2.058 470 E HA -0.236 4.111 4.350 -0.005 0.000 0.194 470 E C 2.117 178.779 176.600 0.102 0.000 0.997 470 E CA 1.287 57.729 56.400 0.070 0.000 0.801 470 E CB 0.001 29.723 29.700 0.036 0.000 0.746 470 E HN 0.434 nan 8.360 nan 0.000 0.450 471 E N 0.849 121.118 120.200 0.115 0.000 2.058 471 E HA -0.200 4.146 4.350 -0.005 0.000 0.194 471 E C 1.996 178.691 176.600 0.158 0.000 0.997 471 E CA 0.994 57.492 56.400 0.164 0.000 0.801 471 E CB -0.161 29.670 29.700 0.218 0.000 0.746 471 E HN 0.234 nan 8.360 nan 0.000 0.450 472 K N 0.566 121.037 120.400 0.119 0.000 2.147 472 K HA -0.138 4.178 4.320 -0.005 0.000 0.205 472 K C 1.855 178.489 176.600 0.056 0.000 1.049 472 K CA 0.962 57.230 56.287 -0.033 0.000 0.936 472 K CB -0.024 32.482 32.500 0.010 0.000 0.722 472 K HN 0.064 nan 8.250 nan 0.000 0.446 473 D N 0.220 120.693 120.400 0.121 0.000 2.194 473 D HA -0.131 4.505 4.640 -0.005 0.000 0.204 473 D C 1.830 178.200 176.300 0.116 0.000 0.964 473 D CA 0.971 55.053 54.000 0.137 0.000 0.846 473 D CB 0.182 41.045 40.800 0.105 0.000 0.962 473 D HN 0.253 nan 8.370 nan 0.000 0.490 474 H N 0.526 119.605 119.070 0.016 0.000 2.326 474 H HA 0.024 4.577 4.556 -0.005 0.000 0.301 474 H C 2.298 177.606 175.328 -0.033 0.000 1.081 474 H CA 1.561 57.607 56.048 -0.003 0.000 1.334 474 H CB -0.392 29.365 29.762 -0.009 0.000 1.385 474 H HN 0.046 nan 8.280 nan 0.000 0.504 475 I N 0.280 120.753 120.570 -0.162 0.000 2.113 475 I HA -0.400 3.767 4.170 -0.005 0.000 0.242 475 I C 2.340 178.282 176.117 -0.292 0.000 1.064 475 I CA 1.754 62.884 61.300 -0.284 0.000 1.320 475 I CB -0.490 37.297 38.000 -0.355 0.000 1.028 475 I HN 0.486 nan 8.210 nan 0.000 0.406 476 H N 0.681 119.669 119.070 -0.136 0.000 2.422 476 H HA -0.099 4.453 4.556 -0.005 0.000 0.298 476 H C 2.467 177.735 175.328 -0.100 0.000 1.098 476 H CA 1.324 57.309 56.048 -0.104 0.000 1.315 476 H CB -0.187 29.534 29.762 -0.068 0.000 1.382 476 H HN 0.361 nan 8.280 nan 0.000 0.523 477 R N 0.030 120.515 120.500 -0.024 0.000 2.073 477 R HA -0.061 4.276 4.340 -0.005 0.000 0.229 477 R C 2.505 178.736 176.300 -0.116 0.000 1.120 477 R CA 1.073 57.138 56.100 -0.059 0.000 0.967 477 R CB -0.125 30.148 30.300 -0.046 0.000 0.862 477 R HN 0.069 nan 8.270 nan 0.000 0.436 478 V N 1.657 121.432 119.914 -0.233 0.000 2.332 478 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 478 V C 2.353 178.381 176.094 -0.109 0.000 1.055 478 V CA 1.674 63.858 62.300 -0.194 0.000 1.038 478 V CB -0.585 31.084 31.823 -0.258 0.000 0.651 478 V HN 0.268 nan 8.190 nan 0.000 0.450 479 L N -0.022 121.144 121.223 -0.095 0.000 2.013 479 L HA -0.240 4.097 4.340 -0.005 0.000 0.212 479 L C 2.494 179.355 176.870 -0.015 0.000 1.073 479 L CA 1.849 56.663 54.840 -0.043 0.000 0.753 479 L CB -0.799 41.251 42.059 -0.015 0.000 0.890 479 L HN 0.331 nan 8.230 nan 0.000 0.432 480 D N -0.163 120.233 120.400 -0.007 0.000 2.158 480 D HA -0.237 4.400 4.640 -0.005 0.000 0.197 480 D C 2.115 178.411 176.300 -0.007 0.000 0.995 480 D CA 1.332 55.333 54.000 0.001 0.000 0.846 480 D CB -0.048 40.754 40.800 0.002 0.000 0.941 480 D HN 0.161 nan 8.370 nan 0.000 0.456 481 K N 0.709 121.094 120.400 -0.025 0.000 2.103 481 K HA -0.002 4.315 4.320 -0.005 0.000 0.204 481 K C 2.058 178.645 176.600 -0.021 0.000 1.052 481 K CA 0.646 56.918 56.287 -0.026 0.000 0.945 481 K CB -0.257 32.219 32.500 -0.039 0.000 0.722 481 K HN 0.112 nan 8.250 nan 0.000 0.443 482 I N 0.495 121.049 120.570 -0.026 0.000 2.226 482 I HA -0.264 3.903 4.170 -0.005 0.000 0.245 482 I C 1.838 177.954 176.117 -0.001 0.000 1.100 482 I CA 1.527 62.815 61.300 -0.020 0.000 1.374 482 I CB -0.689 37.293 38.000 -0.030 0.000 1.057 482 I HN 0.237 nan 8.210 nan 0.000 0.413 483 T N 0.516 115.074 114.554 0.007 0.000 2.665 483 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 483 T C 1.481 176.202 174.700 0.035 0.000 1.035 483 T CA 1.783 63.897 62.100 0.024 0.000 1.151 483 T CB -0.380 68.506 68.868 0.028 0.000 0.862 483 T HN 0.329 nan 8.240 nan 0.000 0.438 484 D N 0.819 121.236 120.400 0.028 0.000 2.149 484 D HA -0.077 4.560 4.640 -0.005 0.000 0.198 484 D C 2.309 178.644 176.300 0.058 0.000 0.990 484 D CA 1.247 55.271 54.000 0.040 0.000 0.839 484 D CB -0.688 40.122 40.800 0.017 0.000 0.948 484 D HN 0.353 nan 8.370 nan 0.000 0.460 485 T N 1.202 115.776 114.554 0.033 0.000 2.701 485 T HA -0.061 4.286 4.350 -0.005 0.000 0.263 485 T C 2.265 177.012 174.700 0.078 0.000 1.040 485 T CA 0.465 62.593 62.100 0.047 0.000 1.147 485 T CB -0.373 68.499 68.868 0.006 0.000 0.865 485 T HN 0.109 nan 8.240 nan 0.000 0.426 486 L N 0.608 121.858 121.223 0.046 0.000 2.013 486 L HA -0.122 4.214 4.340 -0.005 0.000 0.212 486 L C 2.542 179.444 176.870 0.053 0.000 1.073 486 L CA 1.118 55.983 54.840 0.040 0.000 0.753 486 L CB -0.553 41.523 42.059 0.029 0.000 0.890 486 L HN 0.270 nan 8.230 nan 0.000 0.432 487 I N -0.940 119.670 120.570 0.067 0.000 2.286 487 I HA -0.329 3.838 4.170 -0.005 0.000 0.248 487 I C 2.539 178.693 176.117 0.062 0.000 1.115 487 I CA 1.528 62.866 61.300 0.064 0.000 1.392 487 I CB -1.265 36.783 38.000 0.080 0.000 1.065 487 I HN 0.466 nan 8.210 nan 0.000 0.418 488 H N 1.536 120.610 119.070 0.007 0.000 2.319 488 H HA -0.153 4.400 4.556 -0.006 0.000 0.299 488 H C 2.388 177.716 175.328 0.000 0.000 1.092 488 H CA 1.619 57.669 56.048 0.003 0.000 1.302 488 H CB 0.034 29.797 29.762 0.002 0.000 1.373 488 H HN 0.230 nan 8.280 nan 0.000 0.497 489 L N 0.108 121.347 121.223 0.027 0.000 2.042 489 L HA -0.248 4.089 4.340 -0.005 0.000 0.210 489 L C 3.048 179.871 176.870 -0.078 0.000 1.076 489 L CA 1.434 56.256 54.840 -0.030 0.000 0.749 489 L CB -0.361 41.714 42.059 0.027 0.000 0.893 489 L HN 0.304 nan 8.230 nan 0.000 0.432 490 M N -0.957 118.614 119.600 -0.048 0.000 2.132 490 M HA -0.161 4.315 4.480 -0.005 0.000 0.263 490 M C 2.523 178.777 176.300 -0.077 0.000 1.065 490 M CA 1.716 56.988 55.300 -0.047 0.000 1.122 490 M CB -0.502 32.084 32.600 -0.023 0.000 1.365 490 M HN 0.325 nan 8.290 nan 0.000 0.411 491 A N 0.529 123.286 122.820 -0.105 0.000 1.858 491 A HA -0.199 4.118 4.320 -0.005 0.000 0.216 491 A C 2.139 179.637 177.584 -0.143 0.000 1.190 491 A CA 1.900 53.867 52.037 -0.117 0.000 0.617 491 A CB -0.712 18.218 19.000 -0.117 0.000 0.827 491 A HN 0.387 nan 8.150 nan 0.000 0.443 492 K N -0.567 119.689 120.400 -0.239 0.000 2.077 492 K HA -0.233 4.084 4.320 -0.005 0.000 0.213 492 K C 2.038 178.571 176.600 -0.111 0.000 1.051 492 K CA 1.547 57.705 56.287 -0.216 0.000 0.929 492 K CB -0.341 31.984 32.500 -0.291 0.000 0.715 492 K HN 0.445 nan 8.250 nan 0.000 0.451 493 A N -0.379 122.388 122.820 -0.089 0.000 2.172 493 A HA 0.034 4.351 4.320 -0.005 0.000 0.216 493 A C 1.344 178.902 177.584 -0.044 0.000 1.154 493 A CA 1.440 53.447 52.037 -0.051 0.000 0.701 493 A CB -0.401 18.578 19.000 -0.035 0.000 0.789 493 A HN 0.596 nan 8.150 nan 0.000 0.465 494 G N -1.701 107.067 108.800 -0.054 0.000 2.134 494 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.209 494 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.209 494 G C -0.018 174.857 174.900 -0.040 0.000 0.993 494 G CA 0.037 45.111 45.100 -0.043 0.000 0.669 494 G HN 0.409 nan 8.290 nan 0.000 0.519 495 L N 1.893 123.088 121.223 -0.047 0.000 2.397 495 L HA 0.434 4.770 4.340 -0.005 0.000 0.271 495 L C 1.722 178.555 176.870 -0.062 0.000 1.148 495 L CA 0.070 54.882 54.840 -0.048 0.000 0.825 495 L CB 0.617 42.648 42.059 -0.047 0.000 1.117 495 L HN 0.446 nan 8.230 nan 0.000 0.456 496 T N -0.568 113.949 114.554 -0.061 0.000 2.855 496 T HA 0.114 4.461 4.350 -0.005 0.000 0.314 496 T C 1.459 176.082 174.700 -0.128 0.000 1.077 496 T CA -0.540 61.516 62.100 -0.074 0.000 1.095 496 T CB 0.749 69.583 68.868 -0.058 0.000 0.987 496 T HN 0.496 nan 8.240 nan 0.000 0.546 497 L N 0.648 121.777 121.223 -0.156 0.000 2.010 497 L HA -0.246 4.091 4.340 -0.005 0.000 0.219 497 L C 3.224 179.804 176.870 -0.484 0.000 1.077 497 L CA 2.261 56.913 54.840 -0.313 0.000 0.773 497 L CB -0.661 41.277 42.059 -0.202 0.000 0.892 497 L HN 0.876 nan 8.230 nan 0.000 0.436 498 Q N -0.403 119.262 119.800 -0.225 0.000 2.084 498 Q HA -0.258 4.079 4.340 -0.005 0.000 0.202 498 Q C 2.210 178.155 176.000 -0.092 0.000 0.978 498 Q CA 1.682 57.416 55.803 -0.115 0.000 0.844 498 Q CB 0.032 28.759 28.738 -0.019 0.000 0.898 498 Q HN 0.582 nan 8.270 nan 0.000 0.426 499 Q N -0.212 119.535 119.800 -0.088 0.000 2.119 499 Q HA -0.192 4.145 4.340 -0.005 0.000 0.201 499 Q C 2.152 178.119 176.000 -0.055 0.000 0.972 499 Q CA 1.392 57.167 55.803 -0.048 0.000 0.847 499 Q CB 0.022 28.737 28.738 -0.039 0.000 0.903 499 Q HN 0.461 nan 8.270 nan 0.000 0.433 500 Q N -0.366 119.358 119.800 -0.127 0.000 2.030 500 Q HA -0.210 4.127 4.340 -0.005 0.000 0.204 500 Q C 1.997 177.985 176.000 -0.021 0.000 0.986 500 Q CA 1.375 57.115 55.803 -0.105 0.000 0.843 500 Q CB -0.123 28.506 28.738 -0.181 0.000 0.904 500 Q HN 0.536 nan 8.270 nan 0.000 0.420 501 H N 0.554 119.632 119.070 0.014 0.000 2.357 501 H HA -0.076 4.477 4.556 -0.005 0.000 0.301 501 H C 2.072 177.411 175.328 0.019 0.000 1.082 501 H CA 1.272 57.330 56.048 0.016 0.000 1.342 501 H CB -0.148 29.622 29.762 0.013 0.000 1.389 501 H HN 0.386 nan 8.280 nan 0.000 0.511 502 Q N 0.299 120.179 119.800 0.133 0.000 2.084 502 Q HA -0.118 4.219 4.340 -0.005 0.000 0.202 502 Q C 2.468 178.510 176.000 0.069 0.000 0.978 502 Q CA 0.965 56.819 55.803 0.085 0.000 0.844 502 Q CB 0.022 28.794 28.738 0.055 0.000 0.898 502 Q HN 0.332 nan 8.270 nan 0.000 0.426 503 R N 0.653 121.188 120.500 0.058 0.000 2.066 503 R HA -0.151 4.186 4.340 -0.005 0.000 0.232 503 R C 2.306 178.648 176.300 0.070 0.000 1.131 503 R CA 0.854 56.989 56.100 0.058 0.000 0.955 503 R CB -0.261 30.064 30.300 0.043 0.000 0.851 503 R HN 0.198 nan 8.270 nan 0.000 0.432 504 L N 0.819 122.086 121.223 0.074 0.000 2.013 504 L HA -0.179 4.157 4.340 -0.005 0.000 0.212 504 L C 2.226 179.141 176.870 0.076 0.000 1.073 504 L CA 2.335 57.221 54.840 0.077 0.000 0.753 504 L CB -0.684 41.430 42.059 0.091 0.000 0.890 504 L HN 0.273 nan 8.230 nan 0.000 0.432 505 A N -1.283 121.582 122.820 0.075 0.000 1.873 505 A HA -0.246 4.071 4.320 -0.005 0.000 0.215 505 A C 2.172 179.795 177.584 0.065 0.000 1.186 505 A CA 1.714 53.789 52.037 0.063 0.000 0.616 505 A CB -0.605 18.427 19.000 0.054 0.000 0.823 505 A HN 0.654 nan 8.150 nan 0.000 0.442 506 Q N -0.304 119.537 119.800 0.069 0.000 2.135 506 Q HA -0.099 4.238 4.340 -0.005 0.000 0.204 506 Q C 2.064 178.128 176.000 0.106 0.000 0.981 506 Q CA 1.465 57.313 55.803 0.074 0.000 0.856 506 Q CB -0.351 28.430 28.738 0.072 0.000 0.902 506 Q HN 0.669 nan 8.270 nan 0.000 0.425 507 L N 0.083 121.379 121.223 0.122 0.000 2.027 507 L HA -0.191 4.146 4.340 -0.005 0.000 0.206 507 L C 2.264 179.221 176.870 0.145 0.000 1.074 507 L CA 1.024 55.963 54.840 0.166 0.000 0.745 507 L CB -0.423 41.712 42.059 0.126 0.000 0.898 507 L HN 0.284 nan 8.230 nan 0.000 0.433 508 L N -0.610 120.674 121.223 0.102 0.000 2.093 508 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 508 L C 2.502 179.424 176.870 0.087 0.000 1.085 508 L CA 0.894 55.788 54.840 0.090 0.000 0.755 508 L CB -0.434 41.668 42.059 0.072 0.000 0.904 508 L HN 0.282 nan 8.230 nan 0.000 0.435 509 L N -0.279 120.988 121.223 0.075 0.000 2.131 509 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 509 L C 2.453 179.364 176.870 0.068 0.000 1.092 509 L CA 1.294 56.169 54.840 0.058 0.000 0.759 509 L CB -0.345 41.737 42.059 0.038 0.000 0.903 509 L HN 0.276 nan 8.230 nan 0.000 0.435 510 I N -0.304 120.318 120.570 0.086 0.000 2.394 510 I HA -0.286 3.881 4.170 -0.005 0.000 0.251 510 I C 2.320 178.507 176.117 0.115 0.000 1.136 510 I CA 0.945 62.295 61.300 0.083 0.000 1.425 510 I CB -0.136 37.910 38.000 0.076 0.000 1.079 510 I HN 0.218 nan 8.210 nan 0.000 0.425 511 L N 0.313 121.612 121.223 0.127 0.000 2.127 511 L HA -0.219 4.118 4.340 -0.005 0.000 0.211 511 L C 2.750 179.678 176.870 0.096 0.000 1.089 511 L CA 1.643 56.549 54.840 0.111 0.000 0.757 511 L CB -0.938 41.181 42.059 0.100 0.000 0.899 511 L HN 0.404 nan 8.230 nan 0.000 0.434 512 S N -1.582 114.177 115.700 0.098 0.000 2.402 512 S HA -0.243 4.224 4.470 -0.005 0.000 0.229 512 S C 1.998 176.680 174.600 0.136 0.000 1.021 512 S CA 0.836 59.094 58.200 0.097 0.000 0.974 512 S CB -0.610 62.634 63.200 0.073 0.000 0.800 512 S HN 0.524 nan 8.310 nan 0.000 0.484 513 H N 0.430 119.519 119.070 0.031 0.000 2.462 513 H HA 0.177 4.729 4.556 -0.006 0.000 0.292 513 H C 1.819 177.185 175.328 0.064 0.000 1.049 513 H CA 1.251 57.326 56.048 0.045 0.000 1.334 513 H CB 0.019 29.778 29.762 -0.004 0.000 1.404 513 H HN 0.449 nan 8.280 nan 0.000 0.544 514 I N 0.267 120.855 120.570 0.030 0.000 2.439 514 I HA -0.208 3.959 4.170 -0.005 0.000 0.251 514 I C 2.723 178.811 176.117 -0.048 0.000 1.139 514 I CA 0.630 61.914 61.300 -0.027 0.000 1.438 514 I CB -0.038 37.981 38.000 0.032 0.000 1.085 514 I HN 0.088 nan 8.210 nan 0.000 0.427 515 R N 0.504 121.004 120.500 0.001 0.000 2.066 515 R HA -0.247 4.090 4.340 -0.005 0.000 0.232 515 R C 2.396 178.686 176.300 -0.017 0.000 1.131 515 R CA 1.898 57.998 56.100 -0.000 0.000 0.955 515 R CB -0.695 29.632 30.300 0.046 0.000 0.851 515 R HN 0.339 nan 8.270 nan 0.000 0.432 516 H N 0.052 119.064 119.070 -0.097 0.000 2.265 516 H HA -0.142 4.410 4.556 -0.006 0.000 0.295 516 H C 1.861 177.090 175.328 -0.165 0.000 1.084 516 H CA 2.870 58.845 56.048 -0.121 0.000 1.261 516 H CB -0.236 29.446 29.762 -0.132 0.000 1.360 516 H HN 0.203 nan 8.280 nan 0.000 0.487 517 M N -0.824 118.584 119.600 -0.321 0.000 2.082 517 M HA -0.229 4.248 4.480 -0.005 0.000 0.258 517 M C 2.679 178.837 176.300 -0.237 0.000 1.069 517 M CA 1.935 57.048 55.300 -0.310 0.000 1.102 517 M CB -0.465 31.986 32.600 -0.249 0.000 1.336 517 M HN 0.365 nan 8.290 nan 0.000 0.404 518 S N 0.780 116.361 115.700 -0.198 0.000 2.370 518 S HA -0.162 4.305 4.470 -0.005 0.000 0.226 518 S C 1.662 176.154 174.600 -0.179 0.000 1.033 518 S CA 1.665 59.742 58.200 -0.203 0.000 1.011 518 S CB -0.361 62.710 63.200 -0.215 0.000 0.852 518 S HN 0.448 nan 8.310 nan 0.000 0.457 519 N N 1.468 120.072 118.700 -0.160 0.000 2.104 519 N HA -0.061 4.676 4.740 -0.005 0.000 0.190 519 N C 1.646 177.086 175.510 -0.117 0.000 1.024 519 N CA 1.128 54.111 53.050 -0.111 0.000 0.853 519 N CB -0.419 38.011 38.487 -0.095 0.000 1.008 519 N HN 0.336 nan 8.380 nan 0.000 0.424 520 K N 0.662 120.930 120.400 -0.221 0.000 2.057 520 K HA -0.010 4.307 4.320 -0.005 0.000 0.207 520 K C 2.060 178.627 176.600 -0.055 0.000 1.049 520 K CA 1.076 57.264 56.287 -0.165 0.000 0.931 520 K CB -1.075 31.273 32.500 -0.253 0.000 0.714 520 K HN 0.295 nan 8.250 nan 0.000 0.440 521 G N 0.434 109.189 108.800 -0.076 0.000 2.394 521 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.215 521 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.215 521 G C 1.653 176.576 174.900 0.039 0.000 1.165 521 G CA 0.765 45.855 45.100 -0.018 0.000 0.784 521 G HN 0.178 nan 8.290 nan 0.000 0.535 522 M N 0.559 120.160 119.600 0.001 0.000 2.117 522 M HA 0.043 4.520 4.480 -0.005 0.000 0.262 522 M C 2.224 178.654 176.300 0.216 0.000 1.065 522 M CA 1.508 56.859 55.300 0.086 0.000 1.114 522 M CB -0.366 32.296 32.600 0.103 0.000 1.361 522 M HN 0.397 nan 8.290 nan 0.000 0.408 523 E N -1.166 119.134 120.200 0.166 0.000 2.049 523 E HA -0.306 4.041 4.350 -0.005 0.000 0.198 523 E C 2.161 178.872 176.600 0.185 0.000 1.007 523 E CA 1.737 58.239 56.400 0.170 0.000 0.809 523 E CB -0.324 29.431 29.700 0.091 0.000 0.749 523 E HN 0.644 nan 8.360 nan 0.000 0.450 524 H N 0.329 119.438 119.070 0.064 0.000 2.321 524 H HA -0.103 4.450 4.556 -0.005 0.000 0.300 524 H C 2.375 177.734 175.328 0.051 0.000 1.087 524 H CA 1.485 57.563 56.048 0.049 0.000 1.319 524 H CB -0.120 29.656 29.762 0.024 0.000 1.379 524 H HN 0.190 nan 8.280 nan 0.000 0.501 525 L N 0.020 121.277 121.223 0.057 0.000 2.081 525 L HA -0.263 4.074 4.340 -0.005 0.000 0.212 525 L C 2.213 179.012 176.870 -0.118 0.000 1.080 525 L CA 1.362 56.171 54.840 -0.051 0.000 0.754 525 L CB -0.510 41.522 42.059 -0.045 0.000 0.893 525 L HN 0.312 nan 8.230 nan 0.000 0.433 526 Y N -1.023 119.281 120.300 0.008 0.000 2.544 526 Y HA -0.068 4.479 4.550 -0.005 0.000 0.286 526 Y C 2.330 178.211 175.900 -0.032 0.000 1.141 526 Y CA 0.759 58.863 58.100 0.006 0.000 1.299 526 Y CB 0.011 38.488 38.460 0.028 0.000 1.030 526 Y HN 0.145 nan 8.280 nan 0.000 0.543 527 S N -0.335 115.387 115.700 0.037 0.000 2.526 527 S HA 0.386 4.853 4.470 -0.005 0.000 0.247 527 S C -0.154 174.379 174.600 -0.113 0.000 1.076 527 S CA -0.507 57.675 58.200 -0.030 0.000 1.105 527 S CB -0.909 62.268 63.200 -0.039 0.000 0.793 527 S HN 0.142 nan 8.310 nan 0.000 0.458 528 M N 1.215 120.763 119.600 -0.087 0.000 2.395 528 M HA 0.473 4.950 4.480 -0.005 0.000 0.307 528 M C 0.260 176.541 176.300 -0.032 0.000 1.091 528 M CA -0.415 54.835 55.300 -0.084 0.000 0.919 528 M CB 2.188 34.727 32.600 -0.101 0.000 1.662 528 M HN 0.066 nan 8.290 nan 0.000 0.440 529 K N 0.848 121.236 120.400 -0.021 0.000 3.277 529 K HA 0.437 4.754 4.320 -0.005 0.000 0.280 529 K C 0.493 177.088 176.600 -0.008 0.000 1.182 529 K CA 0.592 56.876 56.287 -0.005 0.000 1.219 529 K CB -1.380 31.119 32.500 -0.001 0.000 1.373 529 K HN 0.956 nan 8.250 nan 0.000 0.392 530 C N 0.415 119.706 119.300 -0.017 0.000 2.976 530 C HA 0.700 5.156 4.460 -0.005 0.000 0.274 530 C C 1.265 176.243 174.990 -0.020 0.000 1.487 530 C CA 0.414 59.421 59.018 -0.019 0.000 1.789 530 C CB -1.065 26.660 27.740 -0.026 0.000 2.771 530 C HN 1.032 nan 8.230 nan 0.000 0.551 534 V N 3.192 123.006 119.914 -0.166 0.000 2.610 534 V HA 0.624 4.741 4.120 -0.005 0.000 0.298 534 V C -2.364 173.598 176.094 -0.220 0.000 1.067 534 V CA -1.127 61.057 62.300 -0.193 0.000 0.894 534 V CB 3.248 34.960 31.823 -0.185 0.000 1.015 534 V HN 0.471 nan 8.190 nan 0.000 0.432 535 P HA 0.207 nan 4.420 nan 0.000 0.267 535 P C -0.061 177.168 177.300 -0.119 0.000 1.209 535 P CA 0.190 63.111 63.100 -0.298 0.000 0.763 535 P CB 1.017 32.428 31.700 -0.481 0.000 0.816 536 S N 2.710 118.385 115.700 -0.043 0.000 2.624 536 S HA 0.044 4.511 4.470 -0.005 0.000 0.263 536 S C 1.178 175.834 174.600 0.093 0.000 1.287 536 S CA -0.444 57.790 58.200 0.057 0.000 0.990 536 S CB 0.303 63.540 63.200 0.062 0.000 0.950 536 S HN 0.507 nan 8.310 nan 0.000 0.561 537 Y N 1.248 121.570 120.300 0.036 0.000 2.128 537 Y HA -0.199 4.348 4.550 -0.005 0.000 0.284 537 Y C 1.893 177.807 175.900 0.023 0.000 1.154 537 Y CA 2.517 60.641 58.100 0.039 0.000 1.149 537 Y CB -0.486 38.011 38.460 0.061 0.000 0.976 537 Y HN 0.750 nan 8.280 nan 0.000 0.505 538 D N 0.116 120.628 120.400 0.186 0.000 2.144 538 D HA -0.181 4.456 4.640 -0.005 0.000 0.200 538 D C 2.174 178.464 176.300 -0.017 0.000 0.978 538 D CA 1.321 55.372 54.000 0.085 0.000 0.833 538 D CB -0.554 40.315 40.800 0.116 0.000 0.961 538 D HN 0.403 nan 8.370 nan 0.000 0.470 539 L N 1.198 122.411 121.223 -0.017 0.000 2.013 539 L HA -0.192 4.145 4.340 -0.005 0.000 0.212 539 L C 2.252 179.072 176.870 -0.082 0.000 1.073 539 L CA 1.551 56.361 54.840 -0.050 0.000 0.753 539 L CB -0.673 41.347 42.059 -0.064 0.000 0.890 539 L HN -0.027 nan 8.230 nan 0.000 0.432 540 L N -1.564 119.592 121.223 -0.113 0.000 2.056 540 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 540 L C 2.442 179.225 176.870 -0.145 0.000 1.078 540 L CA 0.824 55.587 54.840 -0.128 0.000 0.749 540 L CB -0.725 41.253 42.059 -0.135 0.000 0.901 540 L HN 0.369 nan 8.230 nan 0.000 0.433 541 L N 0.737 121.826 121.223 -0.224 0.000 1.970 541 L HA -0.243 4.094 4.340 -0.005 0.000 0.212 541 L C 2.809 179.620 176.870 -0.098 0.000 1.071 541 L CA 2.687 57.404 54.840 -0.205 0.000 0.751 541 L CB -1.267 40.656 42.059 -0.226 0.000 0.889 541 L HN 0.344 nan 8.230 nan 0.000 0.432 542 E N -0.581 119.576 120.200 -0.072 0.000 2.048 542 E HA -0.340 4.006 4.350 -0.005 0.000 0.202 542 E C 2.164 178.738 176.600 -0.043 0.000 1.021 542 E CA 2.284 58.658 56.400 -0.043 0.000 0.825 542 E CB -1.093 28.587 29.700 -0.033 0.000 0.756 542 E HN 0.668 nan 8.360 nan 0.000 0.454 543 M N -0.517 119.052 119.600 -0.052 0.000 2.521 543 M HA -0.040 4.437 4.480 -0.005 0.000 0.260 543 M C 2.247 178.528 176.300 -0.031 0.000 1.068 543 M CA 0.999 56.272 55.300 -0.045 0.000 1.060 543 M CB -0.134 32.433 32.600 -0.054 0.000 1.398 543 M HN 0.323 nan 8.290 nan 0.000 0.473 544 L N -1.112 120.093 121.223 -0.031 0.000 2.253 544 L HA -0.016 4.320 4.340 -0.005 0.000 0.205 544 L C 0.241 177.106 176.870 -0.008 0.000 1.078 544 L CA 0.056 54.891 54.840 -0.008 0.000 0.805 544 L CB -0.003 42.052 42.059 -0.008 0.000 0.963 544 L HN 0.069 nan 8.230 nan 0.000 0.459 545 D N 2.229 122.618 120.400 -0.019 0.000 2.363 545 D HA 0.213 4.849 4.640 -0.005 0.000 0.263 545 D C 0.703 176.996 176.300 -0.012 0.000 1.258 545 D CA 0.411 54.402 54.000 -0.014 0.000 0.907 545 D CB 0.744 41.534 40.800 -0.015 0.000 1.107 545 D HN 0.173 nan 8.370 nan 0.000 0.495 546 A N 0.000 122.815 122.820 -0.008 0.000 2.254 546 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 546 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 546 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486