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 3fo5_1_A DATA FIRST_RESID 346 DATA SEQUENCE ERRYREASAR KKIRLDRKYI VSCKQTEVPL SVPWDPSNQV YLSYNNVSSL DATA SEQUENCE KMLVAKDNWV LSSEISQVRL YTLEDDKFLS FHMEMVVHVD AAQAFLLLSD DATA SEQUENCE LRQRPEWDKH YRSVELVQQV DEDDAIYHVT SPALGGHTKP QDFVILASRR DATA SEQUENCE KPCDNGDPYV IALRSVTLPT HRETPEYRRG ETLCSGFCLW REGDQLTKVS DATA SEQUENCE YYNQATPGVL NYVTTNVAGL SSEFYTTFKA CEQFLLDNR 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 346 E HA 0.000 nan 4.350 nan 0.000 0.291 346 E C 0.000 176.695 176.600 0.159 0.000 1.382 346 E CA 0.000 56.515 56.400 0.191 0.000 0.976 346 E CB 0.000 29.753 29.700 0.088 0.000 0.812 347 R N 0.329 120.878 120.500 0.082 0.000 2.083 347 R HA -0.116 4.224 4.340 0.000 0.000 0.237 347 R C 2.642 178.949 176.300 0.011 0.000 1.137 347 R CA 1.698 57.820 56.100 0.037 0.000 0.951 347 R CB -0.257 30.051 30.300 0.013 0.000 0.851 347 R HN 0.261 nan 8.270 nan 0.000 0.434 348 R N 0.370 120.848 120.500 -0.037 0.000 2.083 348 R HA -0.177 4.163 4.340 0.000 0.000 0.237 348 R C 2.098 178.280 176.300 -0.195 0.000 1.137 348 R CA 1.826 57.825 56.100 -0.167 0.000 0.951 348 R CB -1.033 29.076 30.300 -0.319 0.000 0.851 348 R HN 0.456 nan 8.270 nan 0.000 0.434 349 Y N 0.110 120.403 120.300 -0.013 0.000 2.242 349 Y HA 0.110 4.660 4.550 0.000 0.000 0.291 349 Y C 2.744 178.634 175.900 -0.017 0.000 1.137 349 Y CA 1.751 59.842 58.100 -0.016 0.000 1.181 349 Y CB -0.355 38.094 38.460 -0.019 0.000 0.989 349 Y HN 0.129 nan 8.280 nan 0.000 0.527 350 R N 0.050 120.625 120.500 0.125 0.000 2.081 350 R HA -0.213 4.127 4.340 0.000 0.000 0.235 350 R C 2.078 178.393 176.300 0.025 0.000 1.131 350 R CA 1.725 57.859 56.100 0.058 0.000 0.960 350 R CB -0.187 30.138 30.300 0.041 0.000 0.856 350 R HN 0.242 nan 8.270 nan 0.000 0.436 351 E N 0.242 120.446 120.200 0.006 0.000 2.077 351 E HA -0.137 4.213 4.350 0.000 0.000 0.193 351 E C 1.702 178.295 176.600 -0.012 0.000 0.989 351 E CA 1.508 57.902 56.400 -0.011 0.000 0.800 351 E CB -0.116 29.566 29.700 -0.029 0.000 0.746 351 E HN 0.361 nan 8.360 nan 0.000 0.452 352 A N -0.115 122.694 122.820 -0.018 0.000 1.858 352 A HA -0.214 4.106 4.320 0.000 0.000 0.216 352 A C 2.423 180.014 177.584 0.012 0.000 1.190 352 A CA 2.042 54.073 52.037 -0.010 0.000 0.617 352 A CB -0.988 18.006 19.000 -0.011 0.000 0.827 352 A HN 0.280 nan 8.150 nan 0.000 0.443 353 S N -0.108 115.608 115.700 0.026 0.000 2.368 353 S HA -0.208 4.262 4.470 0.000 0.000 0.226 353 S C 2.325 176.930 174.600 0.008 0.000 1.044 353 S CA 1.658 59.869 58.200 0.018 0.000 1.062 353 S CB -0.673 62.537 63.200 0.017 0.000 0.931 353 S HN 0.872 nan 8.310 nan 0.000 0.440 354 A N 1.552 124.376 122.820 0.006 0.000 1.908 354 A HA -0.177 4.143 4.320 0.000 0.000 0.218 354 A C 2.157 179.744 177.584 0.006 0.000 1.181 354 A CA 1.742 53.781 52.037 0.003 0.000 0.627 354 A CB -0.529 18.472 19.000 0.002 0.000 0.818 354 A HN 0.471 nan 8.150 nan 0.000 0.445 355 R N -0.667 119.835 120.500 0.004 0.000 2.092 355 R HA -0.095 4.246 4.340 0.000 0.000 0.231 355 R C 2.348 178.655 176.300 0.013 0.000 1.119 355 R CA 1.572 57.675 56.100 0.005 0.000 0.970 355 R CB -0.243 30.057 30.300 -0.001 0.000 0.864 355 R HN 0.630 nan 8.270 nan 0.000 0.440 356 K N 1.339 121.749 120.400 0.016 0.000 2.057 356 K HA -0.189 4.131 4.320 0.000 0.000 0.206 356 K C 2.059 178.678 176.600 0.032 0.000 1.050 356 K CA 1.490 57.792 56.287 0.026 0.000 0.935 356 K CB 0.048 32.564 32.500 0.027 0.000 0.715 356 K HN -0.038 nan 8.250 nan 0.000 0.439 357 K N 0.806 121.220 120.400 0.022 0.000 2.026 357 K HA -0.146 4.175 4.320 0.000 0.000 0.208 357 K C 2.046 178.669 176.600 0.038 0.000 1.048 357 K CA 1.688 57.991 56.287 0.026 0.000 0.929 357 K CB -0.162 32.344 32.500 0.009 0.000 0.713 357 K HN 0.151 nan 8.250 nan 0.000 0.439 358 I N 0.861 121.447 120.570 0.028 0.000 2.151 358 I HA -0.341 3.829 4.170 0.000 0.000 0.243 358 I C 2.794 178.930 176.117 0.030 0.000 1.080 358 I CA 1.474 62.790 61.300 0.027 0.000 1.339 358 I CB -0.304 37.706 38.000 0.016 0.000 1.039 358 I HN 0.285 nan 8.210 nan 0.000 0.409 359 R N 1.208 121.725 120.500 0.028 0.000 2.080 359 R HA -0.188 4.153 4.340 0.000 0.000 0.236 359 R C 2.355 178.678 176.300 0.039 0.000 1.137 359 R CA 1.636 57.749 56.100 0.022 0.000 0.943 359 R CB -0.284 30.029 30.300 0.021 0.000 0.846 359 R HN 0.304 nan 8.270 nan 0.000 0.431 360 L N 0.612 121.885 121.223 0.084 0.000 2.017 360 L HA -0.202 4.138 4.340 0.000 0.000 0.208 360 L C 2.135 179.130 176.870 0.208 0.000 1.073 360 L CA 1.357 56.302 54.840 0.175 0.000 0.745 360 L CB -0.560 41.617 42.059 0.196 0.000 0.894 360 L HN 0.271 nan 8.230 nan 0.000 0.432 361 D N 0.024 120.509 120.400 0.140 0.000 2.104 361 D HA -0.174 4.466 4.640 0.000 0.000 0.194 361 D C 2.344 178.702 176.300 0.097 0.000 0.994 361 D CA 1.220 55.299 54.000 0.131 0.000 0.830 361 D CB -0.123 40.729 40.800 0.088 0.000 0.959 361 D HN 0.213 nan 8.370 nan 0.000 0.452 362 R N 0.486 121.015 120.500 0.048 0.000 2.081 362 R HA -0.101 4.239 4.340 0.000 0.000 0.235 362 R C 2.275 178.553 176.300 -0.036 0.000 1.131 362 R CA 1.098 57.204 56.100 0.011 0.000 0.960 362 R CB -0.133 30.164 30.300 -0.005 0.000 0.856 362 R HN 0.140 nan 8.270 nan 0.000 0.436 363 K N 0.008 120.351 120.400 -0.095 0.000 2.097 363 K HA -0.159 4.161 4.320 0.000 0.000 0.206 363 K C 0.465 176.806 176.600 -0.431 0.000 1.049 363 K CA 1.405 57.503 56.287 -0.315 0.000 0.933 363 K CB 0.113 32.328 32.500 -0.475 0.000 0.717 363 K HN 0.180 nan 8.250 nan 0.000 0.442 364 Y N -0.072 120.256 120.300 0.046 0.000 2.720 364 Y HA 0.214 4.764 4.550 0.000 0.000 0.277 364 Y C 1.062 177.000 175.900 0.063 0.000 1.144 364 Y CA -0.466 57.671 58.100 0.061 0.000 1.221 364 Y CB 0.074 38.588 38.460 0.090 0.000 1.163 364 Y HN 0.050 nan 8.280 nan 0.000 0.537 365 I N -0.486 120.158 120.570 0.124 0.000 2.614 365 I HA -0.106 4.064 4.170 0.000 0.000 0.258 365 I C 0.025 176.200 176.117 0.096 0.000 1.189 365 I CA 0.829 62.189 61.300 0.101 0.000 1.462 365 I CB 0.372 38.407 38.000 0.057 0.000 1.092 365 I HN -0.137 nan 8.210 nan 0.000 0.442 366 V N 2.491 122.460 119.914 0.090 0.000 2.318 366 V HA 0.157 4.277 4.120 0.000 0.000 0.271 366 V C 0.410 176.578 176.094 0.123 0.000 1.030 366 V CA -0.546 61.805 62.300 0.085 0.000 0.844 366 V CB 0.718 32.573 31.823 0.053 0.000 1.015 366 V HN 0.375 nan 8.190 nan 0.000 0.460 367 S N 4.355 120.130 115.700 0.126 0.000 2.576 367 S HA 0.213 4.683 4.470 0.000 0.000 0.276 367 S C 0.401 175.086 174.600 0.141 0.000 1.339 367 S CA -0.705 57.585 58.200 0.150 0.000 1.039 367 S CB 0.646 63.924 63.200 0.130 0.000 0.902 367 S HN 1.025 nan 8.310 nan 0.000 0.516 368 C N 2.109 121.517 119.300 0.179 0.000 2.644 368 C HA 0.686 5.146 4.460 0.000 0.000 0.417 368 C C 0.123 175.197 174.990 0.140 0.000 1.304 368 C CA -0.954 58.166 59.018 0.170 0.000 2.035 368 C CB -1.001 26.897 27.740 0.264 0.000 2.673 368 C HN 0.881 nan 8.230 nan 0.000 0.602 369 K N 1.205 121.671 120.400 0.110 0.000 2.123 369 K HA 0.370 4.690 4.320 0.000 0.000 0.248 369 K C 0.944 177.595 176.600 0.086 0.000 0.969 369 K CA -0.373 55.966 56.287 0.087 0.000 0.882 369 K CB 0.940 33.480 32.500 0.067 0.000 1.080 369 K HN 0.764 nan 8.250 nan 0.000 0.441 370 Q N 0.590 120.433 119.800 0.071 0.000 2.234 370 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 370 Q C 1.157 177.193 176.000 0.060 0.000 0.980 370 Q CA 2.485 58.327 55.803 0.065 0.000 0.869 370 Q CB -0.424 28.347 28.738 0.054 0.000 0.912 370 Q HN 0.859 nan 8.270 nan 0.000 0.436 371 T N -3.055 111.531 114.554 0.054 0.000 2.995 371 T HA -0.054 4.296 4.350 0.000 0.000 0.269 371 T C 1.351 176.081 174.700 0.050 0.000 1.091 371 T CA 1.302 63.430 62.100 0.046 0.000 1.128 371 T CB -0.112 68.779 68.868 0.038 0.000 0.891 371 T HN 0.457 nan 8.240 nan 0.000 0.492 372 E N 0.144 120.381 120.200 0.063 0.000 2.166 372 E HA 0.271 4.621 4.350 0.000 0.000 0.192 372 E C -0.003 176.648 176.600 0.084 0.000 0.967 372 E CA 0.176 56.615 56.400 0.064 0.000 0.840 372 E CB 0.586 30.325 29.700 0.065 0.000 0.795 372 E HN 0.269 nan 8.360 nan 0.000 0.470 373 V N 1.868 121.848 119.914 0.109 0.000 2.888 373 V HA 0.212 4.332 4.120 0.000 0.000 0.309 373 V C -2.550 173.605 176.094 0.102 0.000 1.114 373 V CA -1.732 60.649 62.300 0.135 0.000 0.940 373 V CB 2.387 34.357 31.823 0.244 0.000 1.021 373 V HN -0.004 nan 8.190 nan 0.000 0.426 374 P HA 0.190 nan 4.420 nan 0.000 0.230 374 P C 0.992 178.329 177.300 0.061 0.000 1.791 374 P CA 0.063 63.204 63.100 0.068 0.000 1.020 374 P CB 0.183 31.920 31.700 0.061 0.000 1.977 375 L N 0.140 121.401 121.223 0.064 0.000 2.043 375 L HA -0.140 4.200 4.340 0.000 0.000 0.212 375 L C 1.510 178.415 176.870 0.059 0.000 1.075 375 L CA 1.529 56.400 54.840 0.051 0.000 0.752 375 L CB -0.544 41.552 42.059 0.062 0.000 0.891 375 L HN 0.346 nan 8.230 nan 0.000 0.432 376 S N -1.110 114.631 115.700 0.068 0.000 2.599 376 S HA 0.689 5.159 4.470 0.000 0.000 0.294 376 S C -0.576 174.073 174.600 0.081 0.000 1.094 376 S CA -0.805 57.443 58.200 0.080 0.000 0.931 376 S CB 2.345 65.594 63.200 0.083 0.000 1.093 376 S HN -0.007 nan 8.310 nan 0.000 0.488 377 V N -2.071 117.903 119.914 0.100 0.000 2.823 377 V HA 0.776 4.896 4.120 0.000 0.000 0.312 377 V C -3.161 173.007 176.094 0.125 0.000 1.072 377 V CA -2.910 59.449 62.300 0.099 0.000 0.937 377 V CB 1.105 32.986 31.823 0.097 0.000 1.013 377 V HN 0.749 nan 8.190 nan 0.000 0.430 378 P HA 0.059 nan 4.420 nan 0.000 0.271 378 P C -0.504 176.885 177.300 0.149 0.000 1.216 378 P CA 0.034 63.205 63.100 0.117 0.000 0.771 378 P CB 0.420 32.158 31.700 0.064 0.000 0.864 379 W N 4.627 125.948 121.300 0.035 0.000 2.304 379 W HA 0.154 4.814 4.660 0.001 0.000 0.313 379 W C -0.832 175.706 176.519 0.032 0.000 1.323 379 W CA 0.472 57.837 57.345 0.032 0.000 1.223 379 W CB 0.580 30.055 29.460 0.023 0.000 1.237 379 W HN 0.320 nan 8.180 nan 0.000 0.535 380 D N 8.613 128.501 120.400 -0.854 0.000 2.473 380 D HA 0.218 4.859 4.640 0.000 0.000 0.253 380 D C -1.651 174.135 176.300 -0.857 0.000 1.233 380 D CA -2.216 51.420 54.000 -0.607 0.000 0.908 380 D CB 2.048 42.661 40.800 -0.311 0.000 1.170 380 D HN 0.055 nan 8.370 nan 0.000 0.558 381 P HA -0.151 nan 4.420 nan 0.000 0.218 381 P C 1.384 178.555 177.300 -0.215 0.000 1.148 381 P CA 1.001 63.906 63.100 -0.325 0.000 0.822 381 P CB 0.103 31.807 31.700 0.008 0.000 0.784 382 S N -1.003 114.597 115.700 -0.166 0.000 2.419 382 S HA -0.111 4.359 4.470 0.000 0.000 0.233 382 S C 1.547 176.099 174.600 -0.080 0.000 1.016 382 S CA 1.015 59.160 58.200 -0.091 0.000 0.974 382 S CB -1.118 62.045 63.200 -0.061 0.000 0.786 382 S HN 0.087 nan 8.310 nan 0.000 0.492 383 N N 1.898 120.500 118.700 -0.163 0.000 2.251 383 N HA 0.083 4.823 4.740 0.000 0.000 0.217 383 N C 1.641 177.062 175.510 -0.147 0.000 1.124 383 N CA 0.442 53.452 53.050 -0.067 0.000 0.843 383 N CB 0.170 38.614 38.487 -0.072 0.000 1.024 383 N HN 0.839 nan 8.380 nan 0.000 0.501 384 Q N -0.147 119.498 119.800 -0.258 0.000 2.152 384 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 384 Q C 1.394 177.371 176.000 -0.038 0.000 0.985 384 Q CA 1.452 57.130 55.803 -0.208 0.000 0.863 384 Q CB -0.445 28.310 28.738 0.028 0.000 0.904 384 Q HN 0.003 nan 8.270 nan 0.000 0.422 385 V N 0.513 120.349 119.914 -0.130 0.000 2.295 385 V HA -0.258 3.862 4.120 0.000 0.000 0.246 385 V C 1.907 177.819 176.094 -0.304 0.000 1.049 385 V CA 1.946 64.086 62.300 -0.266 0.000 1.024 385 V CB -0.848 30.684 31.823 -0.486 0.000 0.648 385 V HN 0.357 nan 8.190 nan 0.000 0.447 386 Y N -0.393 119.926 120.300 0.032 0.000 2.263 386 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 386 Y C 2.242 178.215 175.900 0.122 0.000 1.130 386 Y CA 0.843 58.987 58.100 0.073 0.000 1.179 386 Y CB -0.610 37.852 38.460 0.003 0.000 0.998 386 Y HN 0.111 nan 8.280 nan 0.000 0.532 387 L N -1.053 120.281 121.223 0.185 0.000 2.012 387 L HA -0.274 4.067 4.340 0.000 0.000 0.210 387 L C 2.446 179.436 176.870 0.199 0.000 1.073 387 L CA 1.603 56.544 54.840 0.167 0.000 0.748 387 L CB -0.620 41.499 42.059 0.100 0.000 0.891 387 L HN 0.131 nan 8.230 nan 0.000 0.431 388 S N -1.502 114.314 115.700 0.194 0.000 2.368 388 S HA -0.209 4.262 4.470 0.000 0.000 0.224 388 S C 1.826 176.494 174.600 0.113 0.000 1.029 388 S CA 0.980 59.274 58.200 0.157 0.000 0.988 388 S CB -0.385 62.902 63.200 0.144 0.000 0.838 388 S HN 0.390 nan 8.310 nan 0.000 0.462 389 Y N 3.373 123.689 120.300 0.028 0.000 2.081 389 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 389 Y C 2.033 177.964 175.900 0.050 0.000 1.163 389 Y CA 1.937 60.052 58.100 0.026 0.000 1.135 389 Y CB -0.579 37.891 38.460 0.016 0.000 0.970 389 Y HN 0.195 nan 8.280 nan 0.000 0.498 390 N N 0.557 119.350 118.700 0.155 0.000 2.166 390 N HA -0.203 4.538 4.740 0.000 0.000 0.186 390 N C 1.603 177.094 175.510 -0.030 0.000 1.019 390 N CA 1.361 54.454 53.050 0.071 0.000 0.856 390 N CB -0.805 37.780 38.487 0.164 0.000 0.993 390 N HN 0.441 nan 8.380 nan 0.000 0.426 391 N N 0.904 119.607 118.700 0.005 0.000 2.043 391 N HA -0.103 4.637 4.740 0.000 0.000 0.193 391 N C 1.611 177.077 175.510 -0.073 0.000 1.037 391 N CA 1.002 54.048 53.050 -0.007 0.000 0.851 391 N CB -0.428 38.088 38.487 0.047 0.000 1.027 391 N HN -0.012 nan 8.380 nan 0.000 0.422 392 V N -0.040 119.807 119.914 -0.112 0.000 2.295 392 V HA -0.176 3.944 4.120 0.000 0.000 0.246 392 V C 2.533 178.494 176.094 -0.222 0.000 1.049 392 V CA 2.062 64.268 62.300 -0.156 0.000 1.024 392 V CB -1.021 30.706 31.823 -0.161 0.000 0.648 392 V HN 0.452 nan 8.190 nan 0.000 0.447 393 S N -0.422 115.077 115.700 -0.335 0.000 2.382 393 S HA -0.191 4.279 4.470 0.000 0.000 0.228 393 S C 2.210 176.708 174.600 -0.169 0.000 1.027 393 S CA 1.958 59.970 58.200 -0.312 0.000 0.991 393 S CB -0.302 62.630 63.200 -0.446 0.000 0.823 393 S HN 0.618 nan 8.310 nan 0.000 0.469 394 S N 1.461 117.082 115.700 -0.131 0.000 2.368 394 S HA -0.063 4.407 4.470 0.000 0.000 0.225 394 S C 1.697 176.225 174.600 -0.119 0.000 1.030 394 S CA 1.346 59.493 58.200 -0.088 0.000 0.999 394 S CB -0.561 62.603 63.200 -0.059 0.000 0.844 394 S HN 0.496 nan 8.310 nan 0.000 0.459 395 L N 1.912 123.041 121.223 -0.156 0.000 2.056 395 L HA 0.049 4.389 4.340 0.000 0.000 0.207 395 L C 1.895 178.608 176.870 -0.261 0.000 1.078 395 L CA 1.753 56.456 54.840 -0.227 0.000 0.749 395 L CB -0.628 41.296 42.059 -0.226 0.000 0.901 395 L HN 0.091 nan 8.230 nan 0.000 0.433 396 K N -1.015 119.264 120.400 -0.201 0.000 2.103 396 K HA -0.190 4.130 4.320 0.000 0.000 0.207 396 K C 2.037 178.570 176.600 -0.112 0.000 1.048 396 K CA 2.045 58.234 56.287 -0.164 0.000 0.930 396 K CB -0.260 32.160 32.500 -0.133 0.000 0.716 396 K HN 0.385 nan 8.250 nan 0.000 0.444 397 M N 0.191 119.737 119.600 -0.089 0.000 2.132 397 M HA -0.143 4.337 4.480 0.000 0.000 0.263 397 M C 2.214 178.510 176.300 -0.008 0.000 1.065 397 M CA 1.023 56.302 55.300 -0.035 0.000 1.122 397 M CB -0.272 32.315 32.600 -0.022 0.000 1.365 397 M HN 0.101 nan 8.290 nan 0.000 0.411 398 L N 0.394 121.593 121.223 -0.040 0.000 2.012 398 L HA -0.155 4.185 4.340 0.000 0.000 0.210 398 L C 2.256 179.219 176.870 0.155 0.000 1.073 398 L CA 1.674 56.540 54.840 0.043 0.000 0.748 398 L CB -0.634 41.406 42.059 -0.031 0.000 0.891 398 L HN 0.028 nan 8.230 nan 0.000 0.431 399 V N 0.156 119.965 119.914 -0.176 0.000 2.282 399 V HA -0.335 3.785 4.120 0.000 0.000 0.249 399 V C 2.581 178.752 176.094 0.129 0.000 1.057 399 V CA 1.852 64.051 62.300 -0.169 0.000 1.032 399 V CB -1.400 30.275 31.823 -0.247 0.000 0.645 399 V HN 0.628 nan 8.190 nan 0.000 0.447 400 A N -1.216 121.663 122.820 0.099 0.000 2.235 400 A HA 0.032 4.352 4.320 0.000 0.000 0.208 400 A C 1.125 178.798 177.584 0.148 0.000 1.172 400 A CA 0.157 52.260 52.037 0.111 0.000 0.786 400 A CB -0.369 18.668 19.000 0.061 0.000 0.804 400 A HN 0.517 nan 8.150 nan 0.000 0.479 401 K N 0.973 121.500 120.400 0.211 0.000 2.414 401 K HA 0.057 4.377 4.320 0.000 0.000 0.272 401 K C 0.264 176.967 176.600 0.171 0.000 0.993 401 K CA 0.542 56.899 56.287 0.117 0.000 0.964 401 K CB 0.478 32.951 32.500 -0.044 0.000 0.925 401 K HN 0.444 nan 8.250 nan 0.000 0.487 402 D N 0.824 121.271 120.400 0.078 0.000 2.349 402 D HA -0.087 4.553 4.640 0.000 0.000 0.214 402 D C 0.223 176.580 176.300 0.095 0.000 1.063 402 D CA 0.281 54.343 54.000 0.105 0.000 0.847 402 D CB 0.029 40.869 40.800 0.067 0.000 0.933 402 D HN 0.447 nan 8.370 nan 0.000 0.513 403 N N -0.078 118.626 118.700 0.006 0.000 2.251 403 N HA 0.017 4.757 4.740 0.000 0.000 0.217 403 N C -0.521 174.997 175.510 0.012 0.000 1.124 403 N CA -0.574 52.470 53.050 -0.011 0.000 0.843 403 N CB -0.914 37.531 38.487 -0.069 0.000 1.024 403 N HN 0.178 nan 8.380 nan 0.000 0.501 404 W N 0.999 122.381 121.300 0.137 0.000 2.251 404 W HA 0.290 4.950 4.660 0.000 0.000 0.327 404 W C 0.090 176.741 176.519 0.221 0.000 1.361 404 W CA -0.424 57.038 57.345 0.195 0.000 1.234 404 W CB 0.782 30.358 29.460 0.194 0.000 1.212 404 W HN -0.284 nan 8.180 nan 0.000 0.557 405 V N 5.607 125.820 119.914 0.499 0.000 2.555 405 V HA 0.244 4.364 4.120 0.000 0.000 0.302 405 V C -0.430 175.851 176.094 0.311 0.000 1.038 405 V CA -1.291 61.212 62.300 0.338 0.000 0.887 405 V CB 1.500 33.446 31.823 0.205 0.000 0.991 405 V HN 0.273 nan 8.190 nan 0.000 0.434 406 L N 4.074 125.390 121.223 0.155 0.000 2.325 406 L HA 0.342 4.683 4.340 0.000 0.000 0.284 406 L C 1.082 177.887 176.870 -0.108 0.000 1.089 406 L CA 1.067 55.789 54.840 -0.196 0.000 0.836 406 L CB 1.030 42.930 42.059 -0.266 0.000 1.184 406 L HN 0.713 nan 8.230 nan 0.000 0.444 407 S N 1.608 117.243 115.700 -0.108 0.000 2.456 407 S HA 0.188 4.658 4.470 0.000 0.000 0.224 407 S C 0.369 174.954 174.600 -0.025 0.000 1.035 407 S CA 0.491 58.680 58.200 -0.019 0.000 0.940 407 S CB -0.024 63.198 63.200 0.037 0.000 0.799 407 S HN 0.844 nan 8.310 nan 0.000 0.508 408 S N 0.199 115.869 115.700 -0.050 0.000 2.611 408 S HA 0.649 5.119 4.470 0.000 0.000 0.268 408 S C -1.497 173.110 174.600 0.012 0.000 1.156 408 S CA -0.956 57.242 58.200 -0.003 0.000 0.817 408 S CB 2.421 65.660 63.200 0.064 0.000 1.122 408 S HN 0.241 nan 8.310 nan 0.000 0.466 409 E N 0.109 120.312 120.200 0.006 0.000 2.335 409 E HA 0.662 5.012 4.350 0.000 0.000 0.280 409 E C -1.910 174.638 176.600 -0.087 0.000 0.918 409 E CA -0.862 55.555 56.400 0.029 0.000 0.765 409 E CB 1.606 31.297 29.700 -0.015 0.000 1.218 409 E HN 0.748 nan 8.360 nan 0.000 0.425 410 I N 3.368 123.879 120.570 -0.099 0.000 2.571 410 I HA 0.181 4.351 4.170 0.000 0.000 0.289 410 I C -0.110 175.985 176.117 -0.036 0.000 1.115 410 I CA -0.762 60.415 61.300 -0.206 0.000 1.045 410 I CB 2.081 39.749 38.000 -0.552 0.000 1.238 410 I HN 0.817 nan 8.210 nan 0.000 0.424 411 S N 4.844 120.527 115.700 -0.028 0.000 3.614 411 S HA -0.279 4.191 4.470 0.000 0.000 0.360 411 S C 0.585 175.217 174.600 0.053 0.000 1.023 411 S CA 1.468 59.677 58.200 0.015 0.000 1.114 411 S CB -1.548 61.670 63.200 0.030 0.000 0.907 411 S HN 0.939 nan 8.310 nan 0.000 0.470 412 Q N -2.978 116.851 119.800 0.048 0.000 2.468 412 Q HA -0.212 4.128 4.340 0.000 0.000 0.256 412 Q C -0.164 175.910 176.000 0.122 0.000 0.984 412 Q CA 1.222 57.065 55.803 0.066 0.000 1.110 412 Q CB -2.217 26.549 28.738 0.048 0.000 1.527 412 Q HN 0.806 nan 8.270 nan 0.000 0.535 413 V N 1.067 121.093 119.914 0.188 0.000 2.439 413 V HA 0.379 4.499 4.120 0.000 0.000 0.282 413 V C 0.510 176.784 176.094 0.300 0.000 1.039 413 V CA -0.200 62.278 62.300 0.297 0.000 0.913 413 V CB 1.622 33.715 31.823 0.450 0.000 0.983 413 V HN 0.141 nan 8.190 nan 0.000 0.460 414 R N 3.648 124.249 120.500 0.169 0.000 2.637 414 R HA 0.687 5.027 4.340 0.000 0.000 0.291 414 R C -1.407 174.805 176.300 -0.146 0.000 0.963 414 R CA -0.932 55.160 56.100 -0.014 0.000 0.901 414 R CB 2.157 32.410 30.300 -0.078 0.000 1.160 414 R HN 0.501 nan 8.270 nan 0.000 0.457 415 L N 3.503 124.581 121.223 -0.243 0.000 2.343 415 L HA 0.427 4.767 4.340 0.000 0.000 0.278 415 L C -1.684 175.015 176.870 -0.285 0.000 0.996 415 L CA -0.470 54.238 54.840 -0.220 0.000 0.831 415 L CB 0.847 42.841 42.059 -0.107 0.000 1.232 415 L HN 0.496 nan 8.230 nan 0.000 0.413 416 Y N 2.177 122.310 120.300 -0.278 0.000 2.457 416 Y HA 0.782 5.332 4.550 0.000 0.000 0.333 416 Y C 0.694 176.711 175.900 0.195 0.000 1.119 416 Y CA -0.502 57.526 58.100 -0.121 0.000 1.143 416 Y CB 2.227 40.443 38.460 -0.408 0.000 1.230 416 Y HN 0.661 nan 8.280 nan 0.000 0.469 417 T N 0.290 115.161 114.554 0.528 0.000 2.906 417 T HA 0.709 5.059 4.350 0.000 0.000 0.295 417 T C -1.480 173.480 174.700 0.432 0.000 1.075 417 T CA -0.908 61.499 62.100 0.511 0.000 1.005 417 T CB 1.791 70.840 68.868 0.302 0.000 1.136 417 T HN 0.632 nan 8.240 nan 0.000 0.498 418 L N 1.336 122.670 121.223 0.184 0.000 2.415 418 L HA 0.447 4.787 4.340 0.000 0.000 0.268 418 L C -0.433 176.454 176.870 0.029 0.000 0.984 418 L CA -0.529 54.246 54.840 -0.108 0.000 0.853 418 L CB 1.501 43.130 42.059 -0.716 0.000 1.215 418 L HN 0.821 nan 8.230 nan 0.000 0.419 419 E N 3.316 123.572 120.200 0.093 0.000 1.892 419 E HA 0.060 4.410 4.350 0.000 0.000 0.271 419 E C -0.704 175.998 176.600 0.170 0.000 1.146 419 E CA -0.295 56.233 56.400 0.213 0.000 1.096 419 E CB 0.410 30.244 29.700 0.224 0.000 1.155 419 E HN 0.446 nan 8.360 nan 0.000 0.458 420 D N 1.210 121.691 120.400 0.134 0.000 2.384 420 D HA -0.010 4.630 4.640 0.000 0.000 0.244 420 D C 0.744 177.069 176.300 0.042 0.000 1.251 420 D CA -0.183 53.827 54.000 0.017 0.000 0.961 420 D CB 1.003 41.777 40.800 -0.044 0.000 1.116 420 D HN 0.196 nan 8.370 nan 0.000 0.484 421 D N 0.129 120.464 120.400 -0.107 0.000 2.162 421 D HA -0.077 4.563 4.640 0.000 0.000 0.203 421 D C 1.331 177.566 176.300 -0.109 0.000 0.967 421 D CA 0.760 54.705 54.000 -0.093 0.000 0.840 421 D CB 0.424 41.156 40.800 -0.113 0.000 0.972 421 D HN 0.227 nan 8.370 nan 0.000 0.482 422 K N -0.016 120.155 120.400 -0.383 0.000 2.356 422 K HA 0.109 4.429 4.320 0.000 0.000 0.195 422 K C 0.233 176.707 176.600 -0.210 0.000 1.037 422 K CA 0.192 56.242 56.287 -0.395 0.000 1.014 422 K CB 0.642 32.763 32.500 -0.631 0.000 0.815 422 K HN 0.182 nan 8.250 nan 0.000 0.507 423 F N -2.040 118.020 119.950 0.184 0.000 2.770 423 F HA 0.369 4.896 4.527 0.000 0.000 0.313 423 F C -1.288 174.310 175.800 -0.337 0.000 1.154 423 F CA -2.051 55.895 58.000 -0.090 0.000 0.923 423 F CB 0.259 39.231 39.000 -0.046 0.000 1.301 423 F HN -0.318 nan 8.300 nan 0.000 0.449 424 L N 2.286 123.300 121.223 -0.347 0.000 2.264 424 L HA 0.738 5.078 4.340 0.000 0.000 0.287 424 L C -0.658 176.260 176.870 0.081 0.000 1.039 424 L CA -0.008 54.675 54.840 -0.261 0.000 0.829 424 L CB 0.667 42.436 42.059 -0.483 0.000 1.211 424 L HN 0.679 nan 8.230 nan 0.000 0.427 425 S N 5.198 120.991 115.700 0.155 0.000 2.578 425 S HA 0.774 5.244 4.470 0.000 0.000 0.283 425 S C -0.579 174.267 174.600 0.410 0.000 1.195 425 S CA -0.389 57.917 58.200 0.177 0.000 1.050 425 S CB 1.025 64.272 63.200 0.080 0.000 1.012 425 S HN 0.518 nan 8.310 nan 0.000 0.511 426 F N -0.109 120.038 119.950 0.328 0.000 2.629 426 F HA 0.782 5.309 4.527 0.000 0.000 0.316 426 F C -0.597 175.296 175.800 0.155 0.000 1.081 426 F CA -0.938 57.262 58.000 0.334 0.000 0.954 426 F CB 1.444 40.540 39.000 0.161 0.000 1.337 426 F HN 0.734 nan 8.300 nan 0.000 0.474 427 H N 1.775 120.812 119.070 -0.055 0.000 3.046 427 H HA 0.487 5.044 4.556 0.000 0.000 0.363 427 H C -1.972 173.174 175.328 -0.302 0.000 1.203 427 H CA -1.321 54.381 56.048 -0.577 0.000 1.169 427 H CB 1.761 30.584 29.762 -1.565 0.000 1.851 427 H HN 0.741 nan 8.280 nan 0.000 0.546 428 M N 2.145 121.519 119.600 -0.376 0.000 2.537 428 M HA 0.349 4.830 4.480 0.000 0.000 0.324 428 M C -0.287 175.930 176.300 -0.138 0.000 1.187 428 M CA -0.386 54.635 55.300 -0.464 0.000 0.993 428 M CB 1.962 33.858 32.600 -1.173 0.000 1.666 428 M HN 0.847 nan 8.290 nan 0.000 0.461 429 E N 3.557 123.844 120.200 0.146 0.000 2.321 429 E HA 0.662 5.012 4.350 0.000 0.000 0.281 429 E C -1.854 174.992 176.600 0.410 0.000 0.910 429 E CA -0.467 56.160 56.400 0.378 0.000 0.770 429 E CB 2.288 32.158 29.700 0.283 0.000 1.225 429 E HN 0.792 nan 8.360 nan 0.000 0.417 430 M N 1.116 120.943 119.600 0.378 0.000 2.721 430 M HA 0.655 5.135 4.480 0.000 0.000 0.271 430 M C -1.761 174.614 176.300 0.125 0.000 1.259 430 M CA -1.003 54.421 55.300 0.207 0.000 0.835 430 M CB 2.080 34.753 32.600 0.121 0.000 1.689 430 M HN 0.134 nan 8.290 nan 0.000 0.470 431 V N 1.559 121.518 119.914 0.076 0.000 2.555 431 V HA 0.797 4.917 4.120 0.000 0.000 0.302 431 V C -0.675 175.432 176.094 0.022 0.000 1.038 431 V CA -0.628 61.706 62.300 0.057 0.000 0.887 431 V CB 1.859 33.715 31.823 0.055 0.000 0.991 431 V HN 0.721 nan 8.190 nan 0.000 0.434 432 V N 2.589 122.511 119.914 0.014 0.000 2.823 432 V HA 0.371 4.491 4.120 0.000 0.000 0.312 432 V C -0.453 175.677 176.094 0.060 0.000 1.072 432 V CA -0.810 61.489 62.300 -0.001 0.000 0.937 432 V CB 1.996 33.771 31.823 -0.080 0.000 1.013 432 V HN 0.925 nan 8.190 nan 0.000 0.430 433 H N 3.706 122.741 119.070 -0.058 0.000 2.799 433 H HA 0.552 5.108 4.556 0.000 0.000 0.225 433 H C -0.601 174.686 175.328 -0.068 0.000 1.904 433 H CA -0.237 55.781 56.048 -0.050 0.000 1.344 433 H CB -0.334 29.402 29.762 -0.043 0.000 1.744 433 H HN 0.499 nan 8.280 nan 0.000 0.542 434 V N 0.388 120.290 119.914 -0.020 0.000 3.049 434 V HA 0.335 4.456 4.120 0.000 0.000 0.309 434 V C -0.235 175.819 176.094 -0.067 0.000 1.148 434 V CA -1.436 60.794 62.300 -0.117 0.000 0.990 434 V CB 2.015 33.745 31.823 -0.155 0.000 1.039 434 V HN 0.379 nan 8.190 nan 0.000 0.430 435 D N 2.083 122.429 120.400 -0.089 0.000 2.425 435 D HA 0.521 5.161 4.640 0.000 0.000 0.247 435 D C 1.252 177.486 176.300 -0.109 0.000 1.147 435 D CA 0.656 54.616 54.000 -0.067 0.000 0.879 435 D CB 1.952 42.712 40.800 -0.066 0.000 1.179 435 D HN 0.967 nan 8.370 nan 0.000 0.456 436 A N 4.120 126.883 122.820 -0.095 0.000 1.917 436 A HA -0.134 4.186 4.320 0.000 0.000 0.219 436 A C 2.189 179.472 177.584 -0.502 0.000 1.182 436 A CA 2.056 53.961 52.037 -0.219 0.000 0.633 436 A CB -1.118 17.849 19.000 -0.055 0.000 0.819 436 A HN 0.743 nan 8.150 nan 0.000 0.448 437 A N -1.271 121.340 122.820 -0.347 0.000 1.933 437 A HA -0.192 4.128 4.320 0.000 0.000 0.218 437 A C 2.150 179.636 177.584 -0.163 0.000 1.175 437 A CA 2.152 54.009 52.037 -0.301 0.000 0.628 437 A CB -0.440 18.537 19.000 -0.039 0.000 0.814 437 A HN 0.544 nan 8.150 nan 0.000 0.444 438 Q N -0.371 119.341 119.800 -0.146 0.000 2.123 438 Q HA 0.113 4.453 4.340 0.000 0.000 0.199 438 Q C 2.050 177.948 176.000 -0.170 0.000 0.966 438 Q CA 1.812 57.535 55.803 -0.134 0.000 0.845 438 Q CB -0.605 28.050 28.738 -0.138 0.000 0.907 438 Q HN 0.528 nan 8.270 nan 0.000 0.439 439 A N -0.229 122.471 122.820 -0.199 0.000 1.940 439 A HA -0.168 4.152 4.320 0.000 0.000 0.219 439 A C 1.961 179.432 177.584 -0.188 0.000 1.176 439 A CA 1.407 53.314 52.037 -0.217 0.000 0.631 439 A CB -1.021 17.854 19.000 -0.209 0.000 0.814 439 A HN 0.549 nan 8.150 nan 0.000 0.446 440 F N 0.661 120.374 119.950 -0.396 0.000 2.126 440 F HA -0.170 4.357 4.527 0.000 0.000 0.299 440 F C 1.868 177.553 175.800 -0.190 0.000 1.096 440 F CA 1.784 59.580 58.000 -0.340 0.000 1.255 440 F CB -0.293 38.388 39.000 -0.531 0.000 0.997 440 F HN 0.157 nan 8.300 nan 0.000 0.479 441 L N -0.688 120.433 121.223 -0.170 0.000 2.072 441 L HA -0.179 4.161 4.340 0.000 0.000 0.205 441 L C 2.424 179.188 176.870 -0.176 0.000 1.079 441 L CA 0.935 55.650 54.840 -0.209 0.000 0.752 441 L CB -0.741 41.259 42.059 -0.098 0.000 0.906 441 L HN 0.166 nan 8.230 nan 0.000 0.436 442 L N -0.557 120.575 121.223 -0.152 0.000 2.093 442 L HA -0.170 4.170 4.340 0.000 0.000 0.208 442 L C 2.284 179.161 176.870 0.010 0.000 1.085 442 L CA 1.073 55.876 54.840 -0.062 0.000 0.755 442 L CB -0.283 41.666 42.059 -0.184 0.000 0.904 442 L HN 0.244 nan 8.230 nan 0.000 0.435 443 L N -0.932 120.184 121.223 -0.178 0.000 2.446 443 L HA -0.011 4.330 4.340 0.000 0.000 0.219 443 L C 2.504 179.239 176.870 -0.225 0.000 1.116 443 L CA 0.632 55.290 54.840 -0.303 0.000 0.844 443 L CB -0.265 41.354 42.059 -0.733 0.000 0.970 443 L HN 0.303 nan 8.230 nan 0.000 0.457 444 S N -2.332 113.218 115.700 -0.250 0.000 2.527 444 S HA -0.074 4.397 4.470 0.000 0.000 0.222 444 S C 0.868 175.397 174.600 -0.118 0.000 0.985 444 S CA -0.004 58.065 58.200 -0.218 0.000 0.921 444 S CB -0.229 62.701 63.200 -0.450 0.000 0.772 444 S HN 0.237 nan 8.310 nan 0.000 0.529 445 D N 1.551 121.897 120.400 -0.090 0.000 2.522 445 D HA 0.258 4.899 4.640 0.000 0.000 0.218 445 D C 0.890 177.125 176.300 -0.108 0.000 1.149 445 D CA -0.285 53.687 54.000 -0.046 0.000 0.981 445 D CB -0.072 40.732 40.800 0.007 0.000 1.041 445 D HN 0.223 nan 8.370 nan 0.000 0.518 446 L N 2.301 123.357 121.223 -0.278 0.000 2.191 446 L HA -0.107 4.233 4.340 0.000 0.000 0.212 446 L C 2.301 178.970 176.870 -0.335 0.000 1.103 446 L CA 0.742 55.313 54.840 -0.448 0.000 0.769 446 L CB -0.003 41.491 42.059 -0.943 0.000 0.908 446 L HN 0.294 nan 8.230 nan 0.000 0.438 447 R N -0.566 119.802 120.500 -0.221 0.000 2.193 447 R HA -0.157 4.183 4.340 0.000 0.000 0.229 447 R C 1.941 178.200 176.300 -0.069 0.000 1.110 447 R CA 0.887 56.940 56.100 -0.079 0.000 0.988 447 R CB -0.028 30.291 30.300 0.031 0.000 0.871 447 R HN 0.519 nan 8.270 nan 0.000 0.458 448 Q N -0.617 119.142 119.800 -0.069 0.000 2.408 448 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 448 Q C 1.718 177.557 176.000 -0.268 0.000 0.919 448 Q CA 0.087 55.862 55.803 -0.047 0.000 0.932 448 Q CB 0.332 29.160 28.738 0.151 0.000 1.058 448 Q HN 0.211 nan 8.270 nan 0.000 0.517 449 R N 1.252 121.516 120.500 -0.393 0.000 2.120 449 R HA -0.108 4.232 4.340 0.000 0.000 0.234 449 R C -0.911 174.809 176.300 -0.966 0.000 1.123 449 R CA 1.087 56.651 56.100 -0.894 0.000 0.975 449 R CB -0.519 29.172 30.300 -1.015 0.000 0.866 449 R HN 0.116 nan 8.270 nan 0.000 0.446 450 P HA -0.134 nan 4.420 nan 0.000 0.221 450 P C 0.100 177.212 177.300 -0.313 0.000 1.145 450 P CA 1.277 64.185 63.100 -0.319 0.000 0.795 450 P CB 0.027 31.638 31.700 -0.149 0.000 0.775 451 E N -1.376 118.634 120.200 -0.316 0.000 2.204 451 E HA -0.121 4.229 4.350 0.000 0.000 0.194 451 E C 1.483 178.016 176.600 -0.112 0.000 0.989 451 E CA 0.889 57.200 56.400 -0.149 0.000 0.824 451 E CB -0.292 29.395 29.700 -0.023 0.000 0.756 451 E HN 0.574 nan 8.360 nan 0.000 0.477 452 W N -0.414 120.673 121.300 -0.356 0.000 2.773 452 W HA 0.310 4.970 4.660 0.000 0.000 0.297 452 W C -0.090 176.317 176.519 -0.187 0.000 1.050 452 W CA -0.375 56.803 57.345 -0.279 0.000 1.467 452 W CB 0.383 29.580 29.460 -0.438 0.000 0.977 452 W HN -0.236 nan 8.180 nan 0.000 0.573 453 D N 2.871 122.805 120.400 -0.777 0.000 2.453 453 D HA 0.139 4.779 4.640 0.000 0.000 0.238 453 D C 1.160 177.225 176.300 -0.392 0.000 1.088 453 D CA -0.142 53.462 54.000 -0.660 0.000 0.854 453 D CB 1.876 41.908 40.800 -1.280 0.000 1.076 453 D HN -0.034 nan 8.370 nan 0.000 0.533 454 K N 2.324 122.538 120.400 -0.311 0.000 2.280 454 K HA -0.145 4.176 4.320 0.000 0.000 0.202 454 K C 0.926 177.346 176.600 -0.300 0.000 1.047 454 K CA 1.515 57.627 56.287 -0.291 0.000 0.942 454 K CB -0.529 31.804 32.500 -0.279 0.000 0.739 454 K HN 0.450 nan 8.250 nan 0.000 0.457 455 H N -1.410 117.625 119.070 -0.058 0.000 2.495 455 H HA 0.025 4.581 4.556 0.000 0.000 0.287 455 H C -0.155 175.165 175.328 -0.012 0.000 1.033 455 H CA 0.663 56.691 56.048 -0.032 0.000 1.307 455 H CB -0.107 29.655 29.762 -0.000 0.000 1.401 455 H HN 0.083 nan 8.280 nan 0.000 0.555 456 Y N 1.473 121.647 120.300 -0.210 0.000 2.595 456 Y HA 0.143 4.693 4.550 0.000 0.000 0.347 456 Y C 1.534 177.306 175.900 -0.214 0.000 1.025 456 Y CA -0.639 57.312 58.100 -0.248 0.000 1.295 456 Y CB 0.167 38.406 38.460 -0.368 0.000 1.147 456 Y HN 0.076 nan 8.280 nan 0.000 0.515 457 R N 1.503 121.938 120.500 -0.108 0.000 2.062 457 R HA -0.008 4.332 4.340 0.000 0.000 0.229 457 R C -0.049 176.200 176.300 -0.085 0.000 1.128 457 R CA 1.280 57.328 56.100 -0.087 0.000 0.960 457 R CB 0.246 30.502 30.300 -0.073 0.000 0.855 457 R HN 0.612 nan 8.270 nan 0.000 0.432 458 S N -1.358 114.265 115.700 -0.127 0.000 2.570 458 S HA 0.572 5.043 4.470 0.000 0.000 0.270 458 S C -1.091 173.430 174.600 -0.131 0.000 1.149 458 S CA -1.029 57.114 58.200 -0.095 0.000 0.837 458 S CB 2.581 65.746 63.200 -0.058 0.000 1.124 458 S HN -0.086 nan 8.310 nan 0.000 0.465 459 V N 1.381 121.259 119.914 -0.059 0.000 2.623 459 V HA 0.624 4.745 4.120 0.000 0.000 0.304 459 V C -0.747 175.382 176.094 0.058 0.000 1.054 459 V CA -0.456 61.825 62.300 -0.031 0.000 0.882 459 V CB 1.610 33.411 31.823 -0.037 0.000 1.002 459 V HN 1.022 nan 8.190 nan 0.000 0.424 460 E N 3.805 124.078 120.200 0.121 0.000 2.210 460 E HA 0.492 4.842 4.350 0.000 0.000 0.266 460 E C -1.385 175.330 176.600 0.191 0.000 0.883 460 E CA -0.974 55.514 56.400 0.147 0.000 0.761 460 E CB 2.162 31.957 29.700 0.157 0.000 1.156 460 E HN 0.614 nan 8.360 nan 0.000 0.412 461 L N 5.870 127.183 121.223 0.150 0.000 2.433 461 L HA 0.084 4.424 4.340 0.000 0.000 0.275 461 L C 0.024 176.825 176.870 -0.116 0.000 1.128 461 L CA 0.456 55.282 54.840 -0.025 0.000 0.875 461 L CB 1.094 43.137 42.059 -0.027 0.000 1.171 461 L HN 0.599 nan 8.230 nan 0.000 0.463 462 V N 3.803 123.572 119.914 -0.241 0.000 2.492 462 V HA 0.136 4.256 4.120 0.000 0.000 0.241 462 V C 0.748 176.707 176.094 -0.225 0.000 1.041 462 V CA 0.783 62.941 62.300 -0.237 0.000 1.057 462 V CB -0.310 31.265 31.823 -0.412 0.000 0.711 462 V HN 0.869 nan 8.190 nan 0.000 0.468 463 Q N -0.023 119.585 119.800 -0.320 0.000 2.295 463 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 463 Q C -1.464 174.357 176.000 -0.297 0.000 1.010 463 Q CA -0.493 55.154 55.803 -0.260 0.000 0.856 463 Q CB 2.377 30.957 28.738 -0.263 0.000 1.349 463 Q HN 0.337 nan 8.270 nan 0.000 0.412 464 Q N 2.668 122.352 119.800 -0.193 0.000 2.389 464 Q HA 0.217 4.557 4.340 0.000 0.000 0.244 464 Q C -0.025 175.916 176.000 -0.099 0.000 1.056 464 Q CA 0.140 55.849 55.803 -0.157 0.000 0.908 464 Q CB 1.066 29.745 28.738 -0.097 0.000 1.273 464 Q HN 0.643 nan 8.270 nan 0.000 0.471 465 V N 3.136 122.989 119.914 -0.103 0.000 2.270 465 V HA -0.093 4.027 4.120 0.000 0.000 0.245 465 V C 0.420 176.532 176.094 0.029 0.000 1.043 465 V CA 2.077 64.376 62.300 -0.001 0.000 1.014 465 V CB -0.613 31.240 31.823 0.049 0.000 0.645 465 V HN 0.953 nan 8.190 nan 0.000 0.447 466 D N -3.176 117.232 120.400 0.014 0.000 2.825 466 D HA 0.174 4.814 4.640 0.000 0.000 0.327 466 D C 0.486 176.793 176.300 0.012 0.000 1.277 466 D CA -0.617 53.395 54.000 0.020 0.000 0.950 466 D CB 0.450 41.272 40.800 0.036 0.000 1.438 466 D HN -0.063 nan 8.370 nan 0.000 0.526 467 E N -0.903 119.309 120.200 0.020 0.000 2.171 467 E HA -0.142 4.208 4.350 0.000 0.000 0.197 467 E C 0.167 176.783 176.600 0.027 0.000 0.997 467 E CA 1.389 57.803 56.400 0.023 0.000 0.810 467 E CB -0.032 29.689 29.700 0.034 0.000 0.738 467 E HN 0.342 nan 8.360 nan 0.000 0.467 468 D N -0.157 120.266 120.400 0.038 0.000 2.469 468 D HA 0.113 4.753 4.640 0.000 0.000 0.215 468 D C -0.878 175.448 176.300 0.044 0.000 1.154 468 D CA 0.199 54.230 54.000 0.052 0.000 0.832 468 D CB 0.532 41.387 40.800 0.091 0.000 1.008 468 D HN 0.089 nan 8.370 nan 0.000 0.506 469 D N 0.208 120.622 120.400 0.023 0.000 2.964 469 D HA 0.659 5.299 4.640 0.000 0.000 0.234 469 D C -0.907 175.349 176.300 -0.073 0.000 1.223 469 D CA -0.551 53.454 54.000 0.009 0.000 0.889 469 D CB 2.430 43.262 40.800 0.052 0.000 1.609 469 D HN -0.030 nan 8.370 nan 0.000 0.523 470 A N 1.614 124.349 122.820 -0.141 0.000 2.594 470 A HA 0.730 5.051 4.320 0.000 0.000 0.295 470 A C -1.451 175.845 177.584 -0.479 0.000 1.071 470 A CA -0.643 51.182 52.037 -0.353 0.000 0.685 470 A CB 1.053 19.781 19.000 -0.453 0.000 1.285 470 A HN 0.556 nan 8.150 nan 0.000 0.405 471 I N 1.373 121.569 120.570 -0.623 0.000 2.377 471 I HA 0.495 4.665 4.170 0.000 0.000 0.293 471 I C -1.201 174.557 176.117 -0.597 0.000 0.987 471 I CA -0.432 60.545 61.300 -0.537 0.000 1.185 471 I CB 1.322 38.964 38.000 -0.595 0.000 1.341 471 I HN 0.646 nan 8.210 nan 0.000 0.455 472 Y N 3.558 123.770 120.300 -0.147 0.000 2.524 472 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 472 Y C -0.024 175.825 175.900 -0.085 0.000 1.012 472 Y CA -0.747 57.292 58.100 -0.103 0.000 1.068 472 Y CB 1.532 39.961 38.460 -0.052 0.000 1.249 472 Y HN 0.456 nan 8.280 nan 0.000 0.468 473 H N 2.433 121.494 119.070 -0.014 0.000 2.541 473 H HA 0.620 5.176 4.556 0.000 0.000 0.316 473 H C -1.605 173.688 175.328 -0.058 0.000 1.043 473 H CA -0.483 55.526 56.048 -0.064 0.000 1.232 473 H CB 0.930 30.645 29.762 -0.079 0.000 1.406 473 H HN 0.487 nan 8.280 nan 0.000 0.469 474 V N 4.990 124.615 119.914 -0.482 0.000 2.555 474 V HA 0.230 4.350 4.120 0.000 0.000 0.302 474 V C 0.398 176.113 176.094 -0.631 0.000 1.038 474 V CA -0.710 61.281 62.300 -0.515 0.000 0.887 474 V CB 1.861 33.317 31.823 -0.611 0.000 0.991 474 V HN 0.914 nan 8.190 nan 0.000 0.434 475 T N 0.764 114.989 114.554 -0.549 0.000 2.918 475 T HA 0.746 5.097 4.350 0.000 0.000 0.286 475 T C -0.412 174.112 174.700 -0.292 0.000 1.026 475 T CA -0.677 61.127 62.100 -0.493 0.000 1.031 475 T CB 1.832 70.369 68.868 -0.551 0.000 1.046 475 T HN 0.633 nan 8.240 nan 0.000 0.479 476 S N 2.161 117.764 115.700 -0.161 0.000 2.547 476 S HA 0.682 5.152 4.470 0.000 0.000 0.281 476 S C -2.933 171.655 174.600 -0.020 0.000 1.118 476 S CA -1.503 56.658 58.200 -0.065 0.000 0.947 476 S CB 1.268 64.497 63.200 0.048 0.000 1.053 476 S HN 0.645 nan 8.310 nan 0.000 0.482 477 P HA 0.233 nan 4.420 nan 0.000 0.269 477 P C -1.042 176.263 177.300 0.010 0.000 1.209 477 P CA -0.267 62.834 63.100 0.002 0.000 0.776 477 P CB 0.297 31.987 31.700 -0.017 0.000 0.876 478 A N 3.626 126.465 122.820 0.032 0.000 2.566 478 A HA 0.110 4.430 4.320 0.000 0.000 0.245 478 A C 0.354 177.966 177.584 0.047 0.000 1.056 478 A CA 0.196 52.264 52.037 0.053 0.000 0.757 478 A CB -0.909 18.144 19.000 0.088 0.000 0.979 478 A HN 0.497 nan 8.150 nan 0.000 0.508 479 L N 2.138 123.395 121.223 0.057 0.000 2.479 479 L HA 0.431 4.771 4.340 0.000 0.000 0.249 479 L C 1.522 178.466 176.870 0.123 0.000 1.178 479 L CA -0.449 54.418 54.840 0.047 0.000 0.811 479 L CB 0.205 42.265 42.059 0.002 0.000 1.187 479 L HN 0.843 nan 8.230 nan 0.000 0.480 480 G N -0.679 108.182 108.800 0.101 0.000 2.224 480 G HA2 0.298 4.258 3.960 0.000 0.000 0.239 480 G HA3 0.298 4.258 3.960 0.000 0.000 0.239 480 G C 0.892 175.813 174.900 0.036 0.000 1.240 480 G CA 0.375 45.519 45.100 0.074 0.000 0.896 480 G HN 1.077 nan 8.290 nan 0.000 0.496 481 G N 1.438 110.213 108.800 -0.043 0.000 2.176 481 G HA2 -0.208 3.753 3.960 0.000 0.000 0.253 481 G HA3 -0.208 3.753 3.960 0.000 0.000 0.253 481 G C 0.292 174.945 174.900 -0.412 0.000 0.979 481 G CA 0.578 45.558 45.100 -0.201 0.000 0.641 481 G HN 1.003 nan 8.290 nan 0.000 0.530 482 H N -0.791 118.291 119.070 0.020 0.000 2.747 482 H HA 0.606 5.162 4.556 0.000 0.000 0.371 482 H C 1.017 176.353 175.328 0.012 0.000 1.161 482 H CA 0.330 56.388 56.048 0.016 0.000 1.167 482 H CB 1.900 31.672 29.762 0.018 0.000 1.732 482 H HN 0.288 nan 8.280 nan 0.000 0.544 483 T N -1.839 112.800 114.554 0.141 0.000 3.003 483 T HA 0.258 4.608 4.350 0.000 0.000 0.261 483 T C 0.524 175.261 174.700 0.062 0.000 1.003 483 T CA -0.150 61.994 62.100 0.074 0.000 0.917 483 T CB 0.885 69.778 68.868 0.042 0.000 1.084 483 T HN 0.211 nan 8.240 nan 0.000 0.522 484 K N 2.537 122.984 120.400 0.078 0.000 2.221 484 K HA 0.536 4.857 4.320 0.000 0.000 0.258 484 K C -2.864 173.774 176.600 0.064 0.000 0.944 484 K CA -2.508 53.805 56.287 0.042 0.000 0.823 484 K CB 1.804 34.317 32.500 0.022 0.000 1.113 484 K HN 0.057 nan 8.250 nan 0.000 0.431 485 P HA 0.032 nan 4.420 nan 0.000 0.273 485 P C -0.913 176.466 177.300 0.131 0.000 1.250 485 P CA -0.357 62.826 63.100 0.139 0.000 0.793 485 P CB 0.614 32.453 31.700 0.232 0.000 1.011 486 Q N 0.248 120.049 119.800 0.003 0.000 2.205 486 Q HA 0.369 4.709 4.340 0.000 0.000 0.249 486 Q C -0.405 175.434 176.000 -0.268 0.000 0.948 486 Q CA -0.542 55.174 55.803 -0.145 0.000 0.895 486 Q CB 1.160 29.781 28.738 -0.196 0.000 1.249 486 Q HN 0.531 nan 8.270 nan 0.000 0.458 487 D N 0.131 120.269 120.400 -0.437 0.000 2.523 487 D HA 0.569 5.209 4.640 0.000 0.000 0.236 487 D C -1.138 174.773 176.300 -0.648 0.000 1.094 487 D CA -0.492 53.202 54.000 -0.511 0.000 0.942 487 D CB 1.081 41.544 40.800 -0.561 0.000 1.447 487 D HN 0.335 nan 8.370 nan 0.000 0.479 488 F N -0.978 118.798 119.950 -0.289 0.000 2.613 488 F HA 0.506 5.033 4.527 0.000 0.000 0.310 488 F C -0.559 175.188 175.800 -0.089 0.000 1.085 488 F CA -1.111 56.796 58.000 -0.155 0.000 0.945 488 F CB 2.582 41.472 39.000 -0.182 0.000 1.298 488 F HN 0.073 nan 8.300 nan 0.000 0.455 489 V N 3.815 123.836 119.914 0.178 0.000 2.376 489 V HA 0.512 4.632 4.120 0.000 0.000 0.287 489 V C -0.530 175.621 176.094 0.095 0.000 1.015 489 V CA -0.517 61.855 62.300 0.119 0.000 0.834 489 V CB 1.505 33.387 31.823 0.097 0.000 1.001 489 V HN 0.540 nan 8.190 nan 0.000 0.428 490 I N 5.287 125.900 120.570 0.072 0.000 2.498 490 I HA 0.420 4.590 4.170 0.000 0.000 0.290 490 I C -0.781 175.366 176.117 0.049 0.000 1.032 490 I CA -0.849 60.501 61.300 0.082 0.000 1.073 490 I CB 2.214 40.272 38.000 0.096 0.000 1.251 490 I HN 0.429 nan 8.210 nan 0.000 0.426 491 L N 6.947 128.189 121.223 0.031 0.000 2.290 491 L HA 0.702 5.042 4.340 0.000 0.000 0.284 491 L C -0.099 176.815 176.870 0.074 0.000 1.078 491 L CA 0.141 54.978 54.840 -0.004 0.000 0.815 491 L CB 0.880 42.965 42.059 0.044 0.000 1.162 491 L HN 0.673 nan 8.230 nan 0.000 0.435 492 A N 3.836 126.717 122.820 0.100 0.000 2.303 492 A HA 0.789 5.109 4.320 0.000 0.000 0.320 492 A C -0.541 177.099 177.584 0.094 0.000 1.192 492 A CA -0.463 51.659 52.037 0.142 0.000 0.821 492 A CB 0.749 19.910 19.000 0.269 0.000 1.188 492 A HN 0.698 nan 8.150 nan 0.000 0.492 493 S N 1.798 117.548 115.700 0.084 0.000 2.552 493 S HA 0.575 5.045 4.470 0.000 0.000 0.314 493 S C -0.204 174.450 174.600 0.090 0.000 1.099 493 S CA -0.754 57.492 58.200 0.076 0.000 1.070 493 S CB 1.084 64.325 63.200 0.069 0.000 0.998 493 S HN 0.851 nan 8.310 nan 0.000 0.474 494 R N 2.207 122.771 120.500 0.105 0.000 2.589 494 R HA 0.743 5.083 4.340 0.000 0.000 0.293 494 R C -0.990 175.493 176.300 0.305 0.000 0.963 494 R CA -1.036 55.182 56.100 0.197 0.000 0.905 494 R CB 1.172 31.471 30.300 -0.002 0.000 1.144 494 R HN 0.324 nan 8.270 nan 0.000 0.459 495 R N 2.370 123.090 120.500 0.367 0.000 2.673 495 R HA 0.339 4.679 4.340 0.000 0.000 0.281 495 R C -0.817 175.444 176.300 -0.066 0.000 0.991 495 R CA -1.018 55.182 56.100 0.168 0.000 0.896 495 R CB 2.189 32.504 30.300 0.025 0.000 1.201 495 R HN 0.675 nan 8.270 nan 0.000 0.457 496 K N 2.402 122.658 120.400 -0.240 0.000 2.138 496 K HA 0.314 4.635 4.320 0.000 0.000 0.251 496 K C -2.000 174.289 176.600 -0.517 0.000 1.015 496 K CA -1.497 54.428 56.287 -0.603 0.000 0.917 496 K CB 0.302 32.541 32.500 -0.435 0.000 1.021 496 K HN 0.299 nan 8.250 nan 0.000 0.485 497 P HA 0.022 nan 4.420 nan 0.000 0.271 497 P C 0.091 177.222 177.300 -0.281 0.000 1.216 497 P CA -0.179 62.643 63.100 -0.463 0.000 0.771 497 P CB 0.644 32.031 31.700 -0.523 0.000 0.864 498 C N 1.780 120.970 119.300 -0.184 0.000 2.476 498 C HA -0.013 4.447 4.460 0.000 0.000 0.278 498 C C 1.095 176.027 174.990 -0.098 0.000 1.274 498 C CA 0.791 59.740 59.018 -0.115 0.000 1.713 498 C CB -0.699 26.997 27.740 -0.072 0.000 2.039 498 C HN 0.583 nan 8.230 nan 0.000 0.484 499 D N -0.257 120.088 120.400 -0.092 0.000 2.585 499 D HA 0.213 4.853 4.640 0.000 0.000 0.254 499 D C -1.165 175.093 176.300 -0.070 0.000 1.067 499 D CA -0.515 53.446 54.000 -0.066 0.000 1.090 499 D CB 0.225 41.004 40.800 -0.035 0.000 1.408 499 D HN 0.086 nan 8.370 nan 0.000 0.554 500 N N -0.473 118.202 118.700 -0.041 0.000 2.508 500 N HA 0.314 5.054 4.740 0.000 0.000 0.264 500 N C 1.309 176.825 175.510 0.010 0.000 1.216 500 N CA 0.902 53.939 53.050 -0.021 0.000 0.943 500 N CB 1.038 39.520 38.487 -0.008 0.000 1.113 500 N HN 0.817 nan 8.380 nan 0.000 0.447 501 G N 1.006 109.833 108.800 0.045 0.000 2.320 501 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 501 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 501 G C -0.171 174.834 174.900 0.176 0.000 1.033 501 G CA 0.041 45.207 45.100 0.111 0.000 0.620 501 G HN 0.588 nan 8.290 nan 0.000 0.517 502 D N 2.988 123.416 120.400 0.047 0.000 2.372 502 D HA 0.477 5.117 4.640 0.000 0.000 0.243 502 D C -1.704 174.467 176.300 -0.214 0.000 1.121 502 D CA -0.749 53.232 54.000 -0.031 0.000 0.898 502 D CB 1.251 41.981 40.800 -0.116 0.000 1.202 502 D HN 0.281 nan 8.370 nan 0.000 0.428 503 P HA 0.160 nan 4.420 nan 0.000 0.279 503 P C -0.720 176.271 177.300 -0.515 0.000 1.252 503 P CA -0.425 62.193 63.100 -0.804 0.000 0.811 503 P CB 0.479 31.299 31.700 -1.466 0.000 1.035 504 Y N -0.280 119.743 120.300 -0.462 0.000 2.425 504 Y HA 0.238 4.789 4.550 0.000 0.000 0.331 504 Y C 0.787 176.548 175.900 -0.232 0.000 1.157 504 Y CA 0.227 58.090 58.100 -0.395 0.000 1.372 504 Y CB 0.583 38.791 38.460 -0.419 0.000 1.253 504 Y HN -0.001 nan 8.280 nan 0.000 0.536 505 V N 5.579 125.532 119.914 0.065 0.000 2.540 505 V HA 0.387 4.507 4.120 0.000 0.000 0.302 505 V C -0.343 175.891 176.094 0.233 0.000 1.035 505 V CA -0.948 61.390 62.300 0.064 0.000 0.873 505 V CB 1.720 33.508 31.823 -0.057 0.000 0.992 505 V HN 0.549 nan 8.190 nan 0.000 0.428 506 I N 4.305 125.001 120.570 0.210 0.000 2.464 506 I HA 0.626 4.796 4.170 0.000 0.000 0.277 506 I C 0.351 176.553 176.117 0.141 0.000 1.040 506 I CA -0.395 61.027 61.300 0.203 0.000 1.153 506 I CB 1.468 39.616 38.000 0.247 0.000 1.274 506 I HN 0.671 nan 8.210 nan 0.000 0.469 507 A N 7.886 130.751 122.820 0.075 0.000 2.301 507 A HA 0.880 5.200 4.320 0.000 0.000 0.312 507 A C -0.589 177.019 177.584 0.041 0.000 1.182 507 A CA -0.343 51.704 52.037 0.017 0.000 0.826 507 A CB 0.708 19.696 19.000 -0.019 0.000 1.134 507 A HN 0.698 nan 8.150 nan 0.000 0.501 508 L N 2.406 123.636 121.223 0.012 0.000 2.365 508 L HA 0.846 5.187 4.340 0.000 0.000 0.273 508 L C -0.098 176.773 176.870 0.003 0.000 1.000 508 L CA -0.866 53.992 54.840 0.031 0.000 0.819 508 L CB 2.110 44.194 42.059 0.041 0.000 1.284 508 L HN 1.004 nan 8.230 nan 0.000 0.418 509 R N 0.620 121.140 120.500 0.032 0.000 2.643 509 R HA 0.548 4.888 4.340 0.000 0.000 0.269 509 R C -1.401 174.939 176.300 0.067 0.000 1.037 509 R CA -0.552 55.568 56.100 0.033 0.000 0.894 509 R CB 1.393 31.713 30.300 0.034 0.000 1.238 509 R HN 0.379 nan 8.270 nan 0.000 0.459 510 S N 1.139 116.885 115.700 0.077 0.000 2.549 510 S HA 0.465 4.936 4.470 0.000 0.000 0.279 510 S C 0.032 174.699 174.600 0.113 0.000 1.321 510 S CA -0.183 58.082 58.200 0.108 0.000 1.054 510 S CB 0.831 64.109 63.200 0.130 0.000 0.899 510 S HN 0.591 nan 8.310 nan 0.000 0.497 511 V N 0.847 120.831 119.914 0.117 0.000 3.074 511 V HA 0.945 5.065 4.120 0.000 0.000 0.314 511 V C -0.143 176.030 176.094 0.131 0.000 1.117 511 V CA -1.026 61.364 62.300 0.150 0.000 1.014 511 V CB 1.724 33.670 31.823 0.206 0.000 1.057 511 V HN 0.830 nan 8.190 nan 0.000 0.438 512 T N 0.690 115.336 114.554 0.154 0.000 2.885 512 T HA 0.848 5.198 4.350 0.000 0.000 0.285 512 T C -0.799 174.002 174.700 0.168 0.000 1.019 512 T CA -0.692 61.487 62.100 0.133 0.000 1.010 512 T CB 1.531 70.463 68.868 0.106 0.000 1.022 512 T HN 0.830 nan 8.240 nan 0.000 0.466 513 L N 2.805 124.115 121.223 0.144 0.000 2.445 513 L HA 0.437 4.778 4.340 0.000 0.000 0.262 513 L C -1.731 175.217 176.870 0.130 0.000 0.974 513 L CA -2.546 52.389 54.840 0.159 0.000 0.822 513 L CB 3.150 45.290 42.059 0.134 0.000 1.339 513 L HN 0.445 nan 8.230 nan 0.000 0.409 514 P HA -0.088 nan 4.420 nan 0.000 0.226 514 P C 1.014 178.341 177.300 0.044 0.000 1.153 514 P CA 0.999 64.141 63.100 0.071 0.000 0.777 514 P CB 0.017 31.755 31.700 0.063 0.000 0.794 515 T N -5.493 109.103 114.554 0.070 0.000 3.081 515 T HA 0.043 4.393 4.350 0.000 0.000 0.250 515 T C 0.502 175.065 174.700 -0.228 0.000 1.100 515 T CA 0.397 62.480 62.100 -0.029 0.000 1.038 515 T CB -0.735 68.160 68.868 0.044 0.000 0.962 515 T HN 0.149 nan 8.240 nan 0.000 0.516 516 H N 0.762 119.805 119.070 -0.045 0.000 2.535 516 H HA 0.490 5.046 4.556 0.000 0.000 0.232 516 H C -0.003 175.305 175.328 -0.034 0.000 1.405 516 H CA -0.743 55.255 56.048 -0.085 0.000 1.224 516 H CB 0.287 29.977 29.762 -0.121 0.000 1.763 516 H HN 0.154 nan 8.280 nan 0.000 0.529 517 R N 0.723 121.238 120.500 0.024 0.000 2.637 517 R HA 0.156 4.497 4.340 0.000 0.000 0.269 517 R C 0.117 176.437 176.300 0.034 0.000 1.089 517 R CA -0.470 55.650 56.100 0.034 0.000 1.177 517 R CB 0.840 31.149 30.300 0.016 0.000 1.091 517 R HN 0.492 nan 8.270 nan 0.000 0.540 518 E N 0.790 121.014 120.200 0.039 0.000 2.437 518 E HA -0.018 4.332 4.350 0.000 0.000 0.263 518 E C -0.183 176.439 176.600 0.036 0.000 1.030 518 E CA 0.553 56.980 56.400 0.045 0.000 0.934 518 E CB 0.564 30.279 29.700 0.026 0.000 0.943 518 E HN 0.565 nan 8.360 nan 0.000 0.444 519 T N -0.949 113.640 114.554 0.058 0.000 2.906 519 T HA 0.330 4.681 4.350 0.000 0.000 0.295 519 T C -2.326 172.378 174.700 0.006 0.000 1.075 519 T CA -2.015 60.101 62.100 0.027 0.000 1.005 519 T CB 1.731 70.617 68.868 0.030 0.000 1.136 519 T HN 0.041 nan 8.240 nan 0.000 0.498 520 P HA -0.003 nan 4.420 nan 0.000 0.220 520 P C 1.267 178.511 177.300 -0.093 0.000 1.148 520 P CA 0.701 63.775 63.100 -0.044 0.000 0.803 520 P CB 0.146 31.820 31.700 -0.043 0.000 0.782 521 E N -1.343 118.755 120.200 -0.170 0.000 2.171 521 E HA -0.171 4.179 4.350 0.000 0.000 0.197 521 E C -0.361 175.912 176.600 -0.545 0.000 0.997 521 E CA 0.936 57.097 56.400 -0.398 0.000 0.810 521 E CB -0.029 29.337 29.700 -0.557 0.000 0.738 521 E HN 0.236 nan 8.360 nan 0.000 0.467 522 Y N -0.887 119.403 120.300 -0.017 0.000 2.492 522 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 522 Y C -0.512 175.344 175.900 -0.073 0.000 0.997 522 Y CA -1.095 56.980 58.100 -0.043 0.000 1.025 522 Y CB 1.439 39.880 38.460 -0.031 0.000 1.263 522 Y HN -0.248 nan 8.280 nan 0.000 0.454 523 R N 1.628 122.160 120.500 0.055 0.000 2.296 523 R HA 0.297 4.637 4.340 0.000 0.000 0.323 523 R C -0.171 176.039 176.300 -0.150 0.000 1.067 523 R CA -0.631 55.434 56.100 -0.059 0.000 0.946 523 R CB 0.461 30.682 30.300 -0.132 0.000 0.991 523 R HN 0.411 nan 8.270 nan 0.000 0.448 524 R N 2.156 122.573 120.500 -0.139 0.000 2.316 524 R HA 0.177 4.517 4.340 0.000 0.000 0.314 524 R C -0.264 175.830 176.300 -0.344 0.000 1.069 524 R CA 0.170 56.130 56.100 -0.233 0.000 0.959 524 R CB 0.640 30.877 30.300 -0.105 0.000 0.987 524 R HN 0.757 nan 8.270 nan 0.000 0.446 525 G N 2.274 110.646 108.800 -0.713 0.000 2.552 525 G HA2 0.550 4.510 3.960 0.000 0.000 0.324 525 G HA3 0.550 4.510 3.960 0.000 0.000 0.324 525 G C -1.179 173.531 174.900 -0.318 0.000 1.217 525 G CA -0.500 44.198 45.100 -0.670 0.000 0.989 525 G HN 0.551 nan 8.290 nan 0.000 0.490 526 E N -1.086 119.175 120.200 0.101 0.000 2.314 526 E HA 0.560 4.910 4.350 0.000 0.000 0.272 526 E C -0.935 175.824 176.600 0.265 0.000 0.884 526 E CA -0.541 55.992 56.400 0.223 0.000 0.753 526 E CB 2.466 32.227 29.700 0.103 0.000 1.213 526 E HN 0.380 nan 8.360 nan 0.000 0.432 527 T N 2.122 116.790 114.554 0.189 0.000 2.824 527 T HA 0.254 4.604 4.350 0.000 0.000 0.282 527 T C 0.205 174.901 174.700 -0.005 0.000 0.993 527 T CA -0.503 61.624 62.100 0.046 0.000 0.967 527 T CB 0.798 69.643 68.868 -0.038 0.000 0.960 527 T HN 0.441 nan 8.240 nan 0.000 0.441 528 L N 4.572 125.749 121.223 -0.077 0.000 2.044 528 L HA 0.451 4.791 4.340 0.000 0.000 0.205 528 L C 0.664 177.475 176.870 -0.099 0.000 1.075 528 L CA 1.246 56.027 54.840 -0.099 0.000 0.747 528 L CB 0.193 42.121 42.059 -0.218 0.000 0.903 528 L HN 0.755 nan 8.230 nan 0.000 0.435 529 C N -0.140 119.072 119.300 -0.146 0.000 3.096 529 C HA 0.628 5.088 4.460 0.000 0.000 0.391 529 C C -0.526 174.344 174.990 -0.200 0.000 1.085 529 C CA -0.520 58.412 59.018 -0.144 0.000 1.289 529 C CB -0.386 27.268 27.740 -0.143 0.000 1.685 529 C HN 0.448 nan 8.230 nan 0.000 0.515 530 S N 2.517 118.098 115.700 -0.200 0.000 2.697 530 S HA 1.064 5.534 4.470 0.000 0.000 0.289 530 S C 0.069 174.502 174.600 -0.280 0.000 1.149 530 S CA 0.244 58.250 58.200 -0.322 0.000 0.850 530 S CB 1.843 64.876 63.200 -0.278 0.000 1.151 530 S HN 2.052 nan 8.310 nan 0.000 0.491 531 G N 0.167 108.691 108.800 -0.460 0.000 2.278 531 G HA2 0.256 4.216 3.960 0.000 0.000 0.265 531 G HA3 0.256 4.216 3.960 0.000 0.000 0.265 531 G C -2.138 172.565 174.900 -0.328 0.000 1.329 531 G CA -0.918 44.028 45.100 -0.257 0.000 1.017 531 G HN 0.485 nan 8.290 nan 0.000 0.472 532 F N -0.216 119.800 119.950 0.110 0.000 2.522 532 F HA 0.675 5.203 4.527 0.000 0.000 0.324 532 F C 0.529 176.362 175.800 0.055 0.000 1.077 532 F CA -0.653 57.447 58.000 0.167 0.000 0.944 532 F CB 2.364 41.478 39.000 0.192 0.000 1.175 532 F HN 0.544 nan 8.300 nan 0.000 0.468 533 C N 3.388 122.831 119.300 0.239 0.000 2.408 533 C HA 0.751 5.211 4.460 0.000 0.000 0.321 533 C C -0.536 174.395 174.990 -0.099 0.000 1.245 533 C CA -1.075 57.868 59.018 -0.124 0.000 1.523 533 C CB 0.792 28.277 27.740 -0.426 0.000 2.178 533 C HN 0.595 nan 8.230 nan 0.000 0.488 534 L N 3.083 124.174 121.223 -0.221 0.000 2.349 534 L HA 0.531 4.871 4.340 0.000 0.000 0.278 534 L C -0.654 176.162 176.870 -0.090 0.000 0.996 534 L CA -0.296 54.535 54.840 -0.014 0.000 0.825 534 L CB 0.971 43.045 42.059 0.026 0.000 1.243 534 L HN 0.577 nan 8.230 nan 0.000 0.412 535 W N 2.514 123.892 121.300 0.130 0.000 2.520 535 W HA 0.471 5.131 4.660 0.000 0.000 0.323 535 W C 0.037 176.611 176.519 0.092 0.000 1.062 535 W CA -0.830 56.577 57.345 0.102 0.000 1.215 535 W CB 1.963 31.461 29.460 0.064 0.000 1.340 535 W HN 0.413 nan 8.180 nan 0.000 0.516 536 R N 2.058 122.734 120.500 0.293 0.000 2.370 536 R HA 0.044 4.385 4.340 0.000 0.000 0.309 536 R C 0.657 177.058 176.300 0.168 0.000 1.059 536 R CA 0.142 56.358 56.100 0.193 0.000 0.981 536 R CB 0.881 31.272 30.300 0.152 0.000 0.972 536 R HN 0.375 nan 8.270 nan 0.000 0.437 537 E N 1.604 121.880 120.200 0.127 0.000 2.548 537 E HA 0.192 4.542 4.350 0.000 0.000 0.206 537 E C 0.588 177.224 176.600 0.060 0.000 1.005 537 E CA -0.068 56.386 56.400 0.089 0.000 0.951 537 E CB 1.453 31.200 29.700 0.080 0.000 1.035 537 E HN 0.922 nan 8.360 nan 0.000 0.470 538 G N 0.785 109.622 108.800 0.062 0.000 2.357 538 G HA2 -0.105 3.855 3.960 0.000 0.000 0.289 538 G HA3 -0.105 3.855 3.960 0.000 0.000 0.289 538 G C -1.617 173.313 174.900 0.051 0.000 1.302 538 G CA -1.062 44.066 45.100 0.046 0.000 0.936 538 G HN -0.074 nan 8.290 nan 0.000 0.513 539 D N 0.900 121.326 120.400 0.044 0.000 2.389 539 D HA 0.338 4.978 4.640 0.000 0.000 0.263 539 D C 1.192 177.538 176.300 0.078 0.000 1.255 539 D CA 1.134 55.163 54.000 0.048 0.000 0.914 539 D CB 0.987 41.811 40.800 0.041 0.000 1.116 539 D HN 0.697 nan 8.370 nan 0.000 0.502 540 Q N 0.826 120.666 119.800 0.066 0.000 2.461 540 Q HA -0.227 4.113 4.340 0.000 0.000 0.273 540 Q C -1.121 174.987 176.000 0.180 0.000 1.163 540 Q CA 0.560 56.414 55.803 0.085 0.000 0.929 540 Q CB -0.811 27.966 28.738 0.065 0.000 1.334 540 Q HN 0.543 nan 8.270 nan 0.000 0.499 541 L N 0.473 121.762 121.223 0.110 0.000 2.333 541 L HA 0.577 4.917 4.340 0.000 0.000 0.280 541 L C -0.298 176.619 176.870 0.077 0.000 1.004 541 L CA -0.489 54.406 54.840 0.092 0.000 0.820 541 L CB 2.122 44.215 42.059 0.058 0.000 1.247 541 L HN -0.048 nan 8.230 nan 0.000 0.416 542 T N 2.385 116.981 114.554 0.071 0.000 2.879 542 T HA 0.222 4.573 4.350 0.000 0.000 0.290 542 T C -0.545 174.227 174.700 0.120 0.000 0.993 542 T CA -0.682 61.472 62.100 0.089 0.000 0.975 542 T CB 1.964 70.850 68.868 0.029 0.000 0.981 542 T HN 0.357 nan 8.240 nan 0.000 0.439 543 K N 3.228 123.754 120.400 0.210 0.000 2.310 543 K HA 0.435 4.755 4.320 0.000 0.000 0.290 543 K C -0.816 175.984 176.600 0.334 0.000 1.077 543 K CA -0.358 56.084 56.287 0.259 0.000 0.922 543 K CB 0.289 32.962 32.500 0.288 0.000 1.057 543 K HN 0.341 nan 8.250 nan 0.000 0.479 544 V N 3.845 123.907 119.914 0.247 0.000 2.350 544 V HA 0.220 4.340 4.120 0.000 0.000 0.276 544 V C -0.508 175.864 176.094 0.463 0.000 1.028 544 V CA -0.569 61.890 62.300 0.265 0.000 0.860 544 V CB 1.367 33.209 31.823 0.033 0.000 0.990 544 V HN 0.735 nan 8.190 nan 0.000 0.453 545 S N 4.192 120.227 115.700 0.559 0.000 2.500 545 S HA 0.630 5.100 4.470 0.000 0.000 0.301 545 S C -1.171 173.721 174.600 0.485 0.000 1.092 545 S CA -0.513 58.002 58.200 0.524 0.000 1.030 545 S CB 1.503 64.975 63.200 0.453 0.000 1.031 545 S HN 0.665 nan 8.310 nan 0.000 0.483 546 Y N 2.769 123.130 120.300 0.102 0.000 2.352 546 Y HA 0.625 5.176 4.550 0.000 0.000 0.339 546 Y C -1.654 173.979 175.900 -0.446 0.000 0.992 546 Y CA -0.836 57.100 58.100 -0.272 0.000 1.100 546 Y CB 0.669 38.901 38.460 -0.380 0.000 1.192 546 Y HN 0.649 nan 8.280 nan 0.000 0.458 547 Y N 4.372 123.936 120.300 -1.227 0.000 2.468 547 Y HA 0.403 4.953 4.550 0.000 0.000 0.342 547 Y C -0.230 174.857 175.900 -1.356 0.000 1.021 547 Y CA -0.925 56.579 58.100 -0.994 0.000 1.079 547 Y CB 1.765 39.870 38.460 -0.593 0.000 1.226 547 Y HN 0.621 nan 8.280 nan 0.000 0.460 548 N N 2.630 120.752 118.700 -0.964 0.000 2.558 548 N HA 0.063 4.804 4.740 0.000 0.000 0.285 548 N C -0.129 175.102 175.510 -0.465 0.000 1.112 548 N CA -0.138 52.426 53.050 -0.811 0.000 0.857 548 N CB 1.746 39.593 38.487 -1.068 0.000 1.376 548 N HN 0.962 nan 8.380 nan 0.000 0.526 549 Q N 2.780 122.401 119.800 -0.298 0.000 2.083 549 Q HA 0.195 4.535 4.340 0.000 0.000 0.198 549 Q C -0.456 175.286 176.000 -0.431 0.000 0.969 549 Q CA 0.966 56.609 55.803 -0.266 0.000 0.838 549 Q CB 0.225 28.788 28.738 -0.293 0.000 0.900 549 Q HN 0.592 nan 8.270 nan 0.000 0.436 550 A N 0.163 122.730 122.820 -0.422 0.000 2.522 550 A HA 0.409 4.729 4.320 0.000 0.000 0.290 550 A C -1.119 176.373 177.584 -0.153 0.000 1.047 550 A CA -0.649 51.149 52.037 -0.398 0.000 0.935 550 A CB 1.369 19.825 19.000 -0.907 0.000 1.451 550 A HN 0.083 nan 8.150 nan 0.000 0.398 551 T N 4.327 118.876 114.554 -0.008 0.000 3.226 551 T HA 0.364 4.714 4.350 0.000 0.000 0.378 551 T C -2.202 172.575 174.700 0.128 0.000 1.380 551 T CA -1.012 61.141 62.100 0.089 0.000 1.396 551 T CB 1.125 70.066 68.868 0.122 0.000 1.044 551 T HN 0.323 nan 8.240 nan 0.000 0.586 552 P HA -0.044 nan 4.420 nan 0.000 0.218 552 P C 1.884 179.260 177.300 0.127 0.000 1.148 552 P CA 0.711 63.884 63.100 0.123 0.000 0.822 552 P CB -0.000 31.772 31.700 0.120 0.000 0.784 553 G N -0.068 108.802 108.800 0.117 0.000 2.498 553 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 553 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 553 G C 1.097 176.071 174.900 0.124 0.000 1.119 553 G CA 1.005 46.159 45.100 0.091 0.000 0.766 553 G HN 0.418 nan 8.290 nan 0.000 0.552 554 V N -1.909 118.109 119.914 0.172 0.000 3.085 554 V HA 0.438 4.558 4.120 0.000 0.000 0.345 554 V C 1.827 178.064 176.094 0.239 0.000 1.397 554 V CA -0.234 62.190 62.300 0.208 0.000 1.165 554 V CB 0.240 32.203 31.823 0.233 0.000 1.153 554 V HN 0.083 nan 8.190 nan 0.000 0.495 555 L N 2.069 123.406 121.223 0.190 0.000 2.013 555 L HA -0.174 4.166 4.340 0.000 0.000 0.212 555 L C 2.270 179.234 176.870 0.157 0.000 1.073 555 L CA 2.925 57.864 54.840 0.164 0.000 0.753 555 L CB -0.902 41.245 42.059 0.146 0.000 0.890 555 L HN 0.599 nan 8.230 nan 0.000 0.432 556 N N -2.011 116.789 118.700 0.166 0.000 2.149 556 N HA -0.311 4.429 4.740 0.000 0.000 0.188 556 N C 1.929 177.521 175.510 0.137 0.000 1.019 556 N CA 1.698 54.832 53.050 0.140 0.000 0.857 556 N CB -0.410 38.163 38.487 0.142 0.000 0.997 556 N HN 0.568 nan 8.380 nan 0.000 0.426 557 Y N 0.190 120.512 120.300 0.036 0.000 2.220 557 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 557 Y C 2.087 177.905 175.900 -0.136 0.000 1.129 557 Y CA 1.153 59.241 58.100 -0.020 0.000 1.161 557 Y CB -0.487 38.005 38.460 0.053 0.000 0.997 557 Y HN -0.063 nan 8.280 nan 0.000 0.522 558 V N 0.143 120.068 119.914 0.018 0.000 2.287 558 V HA -0.355 3.765 4.120 0.000 0.000 0.248 558 V C 2.592 178.578 176.094 -0.181 0.000 1.053 558 V CA 2.614 64.858 62.300 -0.094 0.000 1.027 558 V CB -1.506 30.412 31.823 0.157 0.000 0.646 558 V HN 0.686 nan 8.190 nan 0.000 0.447 559 T N -2.610 111.909 114.554 -0.058 0.000 2.788 559 T HA -0.216 4.134 4.350 0.000 0.000 0.268 559 T C 1.790 176.423 174.700 -0.112 0.000 1.044 559 T CA 2.046 64.124 62.100 -0.037 0.000 1.139 559 T CB -0.784 68.112 68.868 0.046 0.000 0.867 559 T HN 0.465 nan 8.240 nan 0.000 0.454 560 T N 2.321 116.778 114.554 -0.162 0.000 2.708 560 T HA -0.093 4.258 4.350 0.000 0.000 0.266 560 T C 2.090 176.606 174.700 -0.306 0.000 1.037 560 T CA 1.386 63.373 62.100 -0.190 0.000 1.146 560 T CB -0.452 68.315 68.868 -0.169 0.000 0.865 560 T HN 0.479 nan 8.240 nan 0.000 0.435 561 N N 0.758 119.118 118.700 -0.567 0.000 2.106 561 N HA -0.052 4.688 4.740 0.000 0.000 0.188 561 N C 2.045 177.313 175.510 -0.403 0.000 1.029 561 N CA 0.946 53.566 53.050 -0.717 0.000 0.848 561 N CB -0.377 37.069 38.487 -1.733 0.000 1.007 561 N HN 0.166 nan 8.380 nan 0.000 0.423 562 V N 1.979 121.700 119.914 -0.322 0.000 2.407 562 V HA -0.186 3.934 4.120 0.000 0.000 0.248 562 V C 2.370 178.432 176.094 -0.054 0.000 1.055 562 V CA 1.749 63.980 62.300 -0.115 0.000 1.049 562 V CB -0.772 31.030 31.823 -0.036 0.000 0.662 562 V HN 0.299 nan 8.190 nan 0.000 0.455 563 A N -0.733 122.047 122.820 -0.067 0.000 2.121 563 A HA 0.234 4.554 4.320 0.000 0.000 0.218 563 A C 2.068 179.633 177.584 -0.032 0.000 1.154 563 A CA 1.393 53.412 52.037 -0.030 0.000 0.679 563 A CB -0.585 18.399 19.000 -0.026 0.000 0.795 563 A HN 1.300 nan 8.150 nan 0.000 0.458 564 G N -1.798 106.964 108.800 -0.063 0.000 2.141 564 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 564 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 564 G C 0.670 175.536 174.900 -0.056 0.000 0.982 564 G CA 0.407 45.479 45.100 -0.047 0.000 0.662 564 G HN 0.443 nan 8.290 nan 0.000 0.527 565 L N 0.179 121.357 121.223 -0.074 0.000 2.418 565 L HA 0.367 4.707 4.340 0.000 0.000 0.218 565 L C 1.499 178.325 176.870 -0.074 0.000 1.125 565 L CA 1.181 55.986 54.840 -0.058 0.000 0.835 565 L CB 0.299 42.328 42.059 -0.050 0.000 0.953 565 L HN 0.349 nan 8.230 nan 0.000 0.454 566 S N -1.270 114.355 115.700 -0.124 0.000 2.570 566 S HA 0.395 4.865 4.470 0.000 0.000 0.286 566 S C 0.348 174.873 174.600 -0.125 0.000 1.099 566 S CA -0.339 57.782 58.200 -0.132 0.000 0.913 566 S CB 1.794 64.870 63.200 -0.208 0.000 1.085 566 S HN 0.093 nan 8.310 nan 0.000 0.480 567 S N 1.849 117.521 115.700 -0.047 0.000 2.741 567 S HA 0.331 4.801 4.470 0.000 0.000 0.247 567 S C 0.499 175.175 174.600 0.126 0.000 1.050 567 S CA -0.414 57.828 58.200 0.070 0.000 1.025 567 S CB -0.100 63.134 63.200 0.056 0.000 0.897 567 S HN 0.742 nan 8.310 nan 0.000 0.508 568 E N 0.826 121.040 120.200 0.023 0.000 2.106 568 E HA -0.028 4.322 4.350 0.000 0.000 0.192 568 E C 0.825 177.625 176.600 0.333 0.000 0.984 568 E CA 1.029 57.529 56.400 0.167 0.000 0.806 568 E CB -0.221 29.610 29.700 0.219 0.000 0.750 568 E HN 0.498 nan 8.360 nan 0.000 0.458 569 F N 0.307 120.246 119.950 -0.017 0.000 2.065 569 F HA -0.230 4.297 4.527 0.000 0.000 0.298 569 F C 2.088 177.861 175.800 -0.046 0.000 1.112 569 F CA 1.127 59.066 58.000 -0.101 0.000 1.212 569 F CB -1.357 37.432 39.000 -0.352 0.000 0.975 569 F HN 0.106 nan 8.300 nan 0.000 0.476 570 Y N 0.132 120.571 120.300 0.231 0.000 2.224 570 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 570 Y C 2.622 178.652 175.900 0.217 0.000 1.146 570 Y CA 1.942 60.163 58.100 0.202 0.000 1.182 570 Y CB -1.236 37.293 38.460 0.115 0.000 0.983 570 Y HN -0.018 nan 8.280 nan 0.000 0.524 571 T N -1.109 113.645 114.554 0.334 0.000 2.746 571 T HA -0.164 4.186 4.350 0.000 0.000 0.267 571 T C 1.880 176.739 174.700 0.266 0.000 1.039 571 T CA 1.947 64.196 62.100 0.248 0.000 1.142 571 T CB -0.508 68.474 68.868 0.189 0.000 0.866 571 T HN 0.366 nan 8.240 nan 0.000 0.444 572 T N 1.614 116.361 114.554 0.322 0.000 2.777 572 T HA 0.003 4.353 4.350 0.000 0.000 0.266 572 T C 1.545 176.517 174.700 0.454 0.000 1.040 572 T CA 0.694 63.020 62.100 0.376 0.000 1.141 572 T CB -0.412 68.717 68.868 0.435 0.000 0.868 572 T HN 0.196 nan 8.240 nan 0.000 0.444 573 F N 2.016 122.076 119.950 0.184 0.000 2.186 573 F HA -0.045 4.482 4.527 0.000 0.000 0.299 573 F C 2.644 178.495 175.800 0.085 0.000 1.090 573 F CA 0.610 58.675 58.000 0.108 0.000 1.307 573 F CB -0.600 38.432 39.000 0.054 0.000 1.019 573 F HN -0.043 nan 8.300 nan 0.000 0.489 574 K N 0.179 120.719 120.400 0.233 0.000 2.026 574 K HA -0.111 4.209 4.320 0.000 0.000 0.208 574 K C 2.442 179.086 176.600 0.073 0.000 1.048 574 K CA 1.096 57.456 56.287 0.121 0.000 0.929 574 K CB -1.049 31.541 32.500 0.151 0.000 0.713 574 K HN 0.340 nan 8.250 nan 0.000 0.439 575 A N -0.159 122.745 122.820 0.140 0.000 1.940 575 A HA -0.196 4.124 4.320 0.000 0.000 0.219 575 A C 2.560 180.192 177.584 0.080 0.000 1.176 575 A CA 2.003 54.135 52.037 0.157 0.000 0.631 575 A CB -1.507 17.639 19.000 0.243 0.000 0.814 575 A HN 0.727 nan 8.150 nan 0.000 0.446 576 C N -0.387 118.878 119.300 -0.060 0.000 2.413 576 C HA -0.148 4.312 4.460 0.000 0.000 0.276 576 C C 2.639 177.376 174.990 -0.422 0.000 1.236 576 C CA 1.634 60.270 59.018 -0.638 0.000 1.735 576 C CB -1.181 26.058 27.740 -0.835 0.000 2.031 576 C HN 0.759 nan 8.230 nan 0.000 0.474 577 E N -0.423 119.598 120.200 -0.298 0.000 2.085 577 E HA -0.312 4.038 4.350 0.000 0.000 0.194 577 E C 2.134 178.653 176.600 -0.135 0.000 0.994 577 E CA 1.798 58.063 56.400 -0.224 0.000 0.801 577 E CB -0.290 29.317 29.700 -0.155 0.000 0.743 577 E HN 0.746 nan 8.360 nan 0.000 0.453 578 Q N -0.450 119.315 119.800 -0.059 0.000 2.245 578 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 578 Q C 1.747 177.749 176.000 0.003 0.000 0.955 578 Q CA 1.126 56.920 55.803 -0.015 0.000 0.870 578 Q CB -0.336 28.422 28.738 0.033 0.000 0.945 578 Q HN 0.378 nan 8.270 nan 0.000 0.461 579 F N 0.056 119.911 119.950 -0.159 0.000 2.102 579 F HA -0.136 4.391 4.527 0.000 0.000 0.298 579 F C 1.387 177.059 175.800 -0.213 0.000 1.105 579 F CA 1.419 59.317 58.000 -0.170 0.000 1.239 579 F CB -0.222 38.616 39.000 -0.270 0.000 0.991 579 F HN 0.091 nan 8.300 nan 0.000 0.474 580 L N -0.199 120.817 121.223 -0.346 0.000 2.046 580 L HA -0.237 4.103 4.340 0.000 0.000 0.208 580 L C 2.525 179.200 176.870 -0.325 0.000 1.077 580 L CA 1.301 55.889 54.840 -0.420 0.000 0.747 580 L CB -0.875 40.996 42.059 -0.314 0.000 0.896 580 L HN 0.235 nan 8.230 nan 0.000 0.432 581 L N -0.509 120.579 121.223 -0.224 0.000 2.056 581 L HA -0.212 4.129 4.340 0.000 0.000 0.207 581 L C 2.148 178.911 176.870 -0.177 0.000 1.078 581 L CA 1.010 55.743 54.840 -0.178 0.000 0.749 581 L CB -0.649 41.342 42.059 -0.114 0.000 0.901 581 L HN 0.249 nan 8.230 nan 0.000 0.433 582 D N -0.090 120.208 120.400 -0.170 0.000 2.263 582 D HA -0.144 4.496 4.640 0.000 0.000 0.208 582 D C 1.286 177.465 176.300 -0.202 0.000 0.971 582 D CA 1.044 54.956 54.000 -0.148 0.000 0.867 582 D CB -0.181 40.562 40.800 -0.094 0.000 0.929 582 D HN 0.322 nan 8.370 nan 0.000 0.492 583 N N 0.498 119.011 118.700 -0.312 0.000 2.275 583 N HA 0.099 4.839 4.740 0.000 0.000 0.236 583 N C 0.150 175.501 175.510 -0.265 0.000 1.154 583 N CA -0.130 52.721 53.050 -0.331 0.000 0.866 583 N CB 1.218 39.367 38.487 -0.563 0.000 1.093 583 N HN 0.150 nan 8.380 nan 0.000 0.515 584 R N 0.000 120.368 120.500 -0.220 0.000 2.786 584 R HA 0.000 4.340 4.340 0.000 0.000 0.208 584 R CA 0.000 55.989 56.100 -0.186 0.000 0.921 584 R CB 0.000 30.187 30.300 -0.189 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535