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 2iog_1_A DATA FIRST_RESID 309 DATA SEQUENCE SLTADQMVSA LLDAEPPILY SEYDPTRPFS EASMMGLLTN LADRELVHMI DATA SEQUENCE NWAKRVPGFV DLTLHDQVHL LECAWLEILM IGLVWRSMEH PGKLLFAPNL DATA SEQUENCE LLDRNQGKCV EGMVEIFDML LATSSRFRMM NLQGEEFVCL KSIILLNSGV DATA SEQUENCE YTFLSSTLKS LEEKDHIHRV LDKITDTLIH LMAKAGLTLQ QQHQRLAQLL DATA SEQUENCE LILSHIRHMS NKGMEHLYSM KCKNVVPLYD LLLEMLDAHR LHA 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 309 S HA 0.000 nan 4.470 nan 0.000 0.327 309 S C 0.000 174.597 174.600 -0.005 0.000 1.055 309 S CA 0.000 58.201 58.200 0.001 0.000 1.107 309 S CB 0.000 63.203 63.200 0.004 0.000 0.593 310 L N 2.204 123.421 121.223 -0.010 0.000 2.322 310 L HA 0.678 5.020 4.340 0.003 0.000 0.281 310 L C 0.644 177.493 176.870 -0.035 0.000 1.014 310 L CA 0.246 55.074 54.840 -0.020 0.000 0.815 310 L CB 1.693 43.740 42.059 -0.019 0.000 1.247 310 L HN 0.270 nan 8.230 nan 0.000 0.421 311 T N 2.157 116.682 114.554 -0.048 0.000 2.732 311 T HA 0.454 4.806 4.350 0.003 0.000 0.287 311 T C 1.323 175.956 174.700 -0.111 0.000 0.993 311 T CA 0.332 62.386 62.100 -0.077 0.000 0.966 311 T CB 1.069 69.887 68.868 -0.084 0.000 1.047 311 T HN 0.739 nan 8.240 nan 0.000 0.527 312 A N 0.623 123.328 122.820 -0.192 0.000 1.873 312 A HA -0.016 4.306 4.320 0.003 0.000 0.215 312 A C 2.122 179.570 177.584 -0.228 0.000 1.186 312 A CA 1.715 53.602 52.037 -0.250 0.000 0.616 312 A CB -0.831 17.891 19.000 -0.463 0.000 0.823 312 A HN 0.933 nan 8.150 nan 0.000 0.442 313 D N -0.895 119.344 120.400 -0.268 0.000 2.269 313 D HA -0.108 4.534 4.640 0.003 0.000 0.208 313 D C 2.071 178.334 176.300 -0.062 0.000 0.963 313 D CA 0.946 54.874 54.000 -0.120 0.000 0.864 313 D CB -0.040 40.720 40.800 -0.067 0.000 0.936 313 D HN 0.593 nan 8.370 nan 0.000 0.505 314 Q N -0.040 119.720 119.800 -0.067 0.000 2.079 314 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 314 Q C 2.106 178.086 176.000 -0.034 0.000 0.974 314 Q CA 1.081 56.861 55.803 -0.039 0.000 0.840 314 Q CB -0.028 28.688 28.738 -0.036 0.000 0.898 314 Q HN 0.147 nan 8.270 nan 0.000 0.430 315 M N -0.103 119.470 119.600 -0.046 0.000 2.117 315 M HA -0.135 4.347 4.480 0.003 0.000 0.262 315 M C 1.837 178.119 176.300 -0.030 0.000 1.065 315 M CA 1.407 56.684 55.300 -0.039 0.000 1.114 315 M CB -0.171 32.402 32.600 -0.046 0.000 1.361 315 M HN 0.000 nan 8.290 nan 0.000 0.408 316 V N -0.303 119.595 119.914 -0.026 0.000 2.295 316 V HA -0.251 3.870 4.120 0.003 0.000 0.246 316 V C 2.600 178.692 176.094 -0.002 0.000 1.049 316 V CA 2.087 64.381 62.300 -0.010 0.000 1.024 316 V CB -1.281 30.548 31.823 0.010 0.000 0.648 316 V HN 0.759 nan 8.190 nan 0.000 0.447 317 S N 0.320 116.020 115.700 -0.001 0.000 2.368 317 S HA -0.180 4.292 4.470 0.003 0.000 0.225 317 S C 2.141 176.746 174.600 0.009 0.000 1.030 317 S CA 1.704 59.909 58.200 0.008 0.000 0.999 317 S CB -0.381 62.823 63.200 0.007 0.000 0.844 317 S HN 0.587 nan 8.310 nan 0.000 0.459 318 A N 1.919 124.739 122.820 -0.001 0.000 1.883 318 A HA 0.012 4.334 4.320 0.003 0.000 0.217 318 A C 2.343 179.930 177.584 0.006 0.000 1.186 318 A CA 1.759 53.795 52.037 -0.002 0.000 0.624 318 A CB -1.024 17.966 19.000 -0.016 0.000 0.822 318 A HN 0.612 nan 8.150 nan 0.000 0.444 319 L N -0.811 120.413 121.223 0.001 0.000 2.083 319 L HA -0.159 4.183 4.340 0.003 0.000 0.209 319 L C 2.539 179.445 176.870 0.061 0.000 1.083 319 L CA 0.898 55.754 54.840 0.027 0.000 0.752 319 L CB -0.579 41.481 42.059 0.002 0.000 0.899 319 L HN 0.367 nan 8.230 nan 0.000 0.433 320 L N -0.437 120.806 121.223 0.034 0.000 2.093 320 L HA -0.198 4.144 4.340 0.003 0.000 0.208 320 L C 2.052 178.959 176.870 0.061 0.000 1.085 320 L CA 1.016 55.881 54.840 0.042 0.000 0.755 320 L CB -0.503 41.575 42.059 0.030 0.000 0.904 320 L HN 0.243 nan 8.230 nan 0.000 0.435 321 D N 0.232 120.664 120.400 0.055 0.000 2.183 321 D HA -0.088 4.554 4.640 0.003 0.000 0.203 321 D C 2.037 178.389 176.300 0.086 0.000 0.969 321 D CA 1.170 55.205 54.000 0.059 0.000 0.842 321 D CB 0.025 40.850 40.800 0.043 0.000 0.957 321 D HN 0.249 nan 8.370 nan 0.000 0.484 322 A N 0.594 123.479 122.820 0.108 0.000 2.235 322 A HA -0.045 4.277 4.320 0.003 0.000 0.208 322 A C 0.829 178.591 177.584 0.297 0.000 1.172 322 A CA 0.198 52.337 52.037 0.170 0.000 0.786 322 A CB -0.132 18.931 19.000 0.105 0.000 0.804 322 A HN -0.053 nan 8.150 nan 0.000 0.479 323 E N 1.746 122.068 120.200 0.202 0.000 2.414 323 E HA 0.135 4.487 4.350 0.003 0.000 0.263 323 E C -2.103 174.557 176.600 0.100 0.000 1.000 323 E CA -1.142 55.338 56.400 0.133 0.000 0.914 323 E CB 0.466 30.211 29.700 0.075 0.000 0.948 323 E HN 0.377 nan 8.360 nan 0.000 0.444 324 P HA 0.268 nan 4.420 nan 0.000 0.276 324 P C -2.402 174.877 177.300 -0.035 0.000 1.244 324 P CA -1.185 61.931 63.100 0.026 0.000 0.801 324 P CB -0.011 31.684 31.700 -0.009 0.000 1.006 325 P HA 0.334 nan 4.420 nan 0.000 0.276 325 P C -0.301 176.927 177.300 -0.119 0.000 1.252 325 P CA -0.353 62.681 63.100 -0.110 0.000 0.802 325 P CB 0.681 32.280 31.700 -0.169 0.000 1.035 326 I N 1.218 121.746 120.570 -0.071 0.000 2.322 326 I HA 0.161 4.333 4.170 0.003 0.000 0.292 326 I C 0.661 176.722 176.117 -0.093 0.000 1.060 326 I CA -0.346 60.903 61.300 -0.086 0.000 1.309 326 I CB -0.048 37.899 38.000 -0.088 0.000 1.415 326 I HN 0.054 nan 8.210 nan 0.000 0.492 327 L N 6.326 127.497 121.223 -0.088 0.000 2.399 327 L HA 0.364 4.706 4.340 0.003 0.000 0.266 327 L C -0.484 176.339 176.870 -0.078 0.000 1.114 327 L CA -0.647 54.189 54.840 -0.007 0.000 0.804 327 L CB 0.559 42.633 42.059 0.024 0.000 1.146 327 L HN 0.390 nan 8.230 nan 0.000 0.451 328 Y N 0.429 120.750 120.300 0.034 0.000 2.320 328 Y HA 0.123 4.675 4.550 0.003 0.000 0.324 328 Y C 0.846 176.799 175.900 0.087 0.000 1.190 328 Y CA 0.204 58.336 58.100 0.054 0.000 1.215 328 Y CB 1.673 40.149 38.460 0.026 0.000 1.221 328 Y HN 0.497 nan 8.280 nan 0.000 0.486 329 S N 1.609 117.462 115.700 0.255 0.000 2.549 329 S HA 0.069 4.541 4.470 0.003 0.000 0.283 329 S C -0.346 174.423 174.600 0.282 0.000 1.320 329 S CA -0.514 57.854 58.200 0.281 0.000 1.058 329 S CB 0.073 63.503 63.200 0.384 0.000 0.882 329 S HN 0.650 nan 8.310 nan 0.000 0.498 330 E N 3.644 123.980 120.200 0.228 0.000 2.028 330 E HA 0.344 4.696 4.350 0.003 0.000 0.266 330 E C -1.142 175.600 176.600 0.237 0.000 0.962 330 E CA -0.396 56.099 56.400 0.159 0.000 0.784 330 E CB 0.554 30.317 29.700 0.105 0.000 1.114 330 E HN 0.664 nan 8.360 nan 0.000 0.414 331 Y N -0.490 119.858 120.300 0.080 0.000 2.581 331 Y HA 0.445 4.997 4.550 0.003 0.000 0.345 331 Y C -0.534 175.408 175.900 0.070 0.000 1.036 331 Y CA -1.691 56.452 58.100 0.072 0.000 1.042 331 Y CB 0.973 39.493 38.460 0.099 0.000 1.289 331 Y HN 0.053 nan 8.280 nan 0.000 0.471 332 D N 3.860 124.304 120.400 0.074 0.000 2.338 332 D HA 0.180 4.822 4.640 0.003 0.000 0.255 332 D C -1.732 174.557 176.300 -0.018 0.000 1.237 332 D CA -2.375 51.609 54.000 -0.026 0.000 0.883 332 D CB 1.405 42.230 40.800 0.042 0.000 1.087 332 D HN 0.457 nan 8.370 nan 0.000 0.485 333 P HA -0.042 nan 4.420 nan 0.000 0.242 333 P C 0.898 178.222 177.300 0.040 0.000 1.197 333 P CA 0.619 63.657 63.100 -0.103 0.000 0.765 333 P CB -0.005 31.570 31.700 -0.210 0.000 0.936 334 T N -4.411 110.158 114.554 0.026 0.000 3.086 334 T HA 0.326 4.678 4.350 0.003 0.000 0.250 334 T C 0.923 175.662 174.700 0.064 0.000 1.074 334 T CA -0.134 61.987 62.100 0.035 0.000 0.988 334 T CB -0.461 68.412 68.868 0.009 0.000 0.988 334 T HN 0.070 nan 8.240 nan 0.000 0.530 335 R N 1.570 122.133 120.500 0.106 0.000 2.892 335 R HA 0.852 5.194 4.340 0.003 0.000 0.265 335 R C -3.089 173.304 176.300 0.154 0.000 1.025 335 R CA -2.080 54.086 56.100 0.111 0.000 0.982 335 R CB -0.888 29.470 30.300 0.098 0.000 1.185 335 R HN 0.350 nan 8.270 nan 0.000 0.484 336 P HA 0.236 nan 4.420 nan 0.000 0.275 336 P C -0.095 177.315 177.300 0.184 0.000 1.228 336 P CA -0.430 62.753 63.100 0.139 0.000 0.786 336 P CB 0.470 32.221 31.700 0.085 0.000 0.927 337 F N 1.869 121.827 119.950 0.013 0.000 2.293 337 F HA -0.119 4.410 4.527 0.003 0.000 0.297 337 F C 2.334 178.108 175.800 -0.044 0.000 1.089 337 F CA 1.598 59.578 58.000 -0.033 0.000 1.377 337 F CB -0.490 38.480 39.000 -0.050 0.000 1.051 337 F HN 0.304 nan 8.300 nan 0.000 0.511 338 S N -1.145 114.567 115.700 0.021 0.000 2.507 338 S HA -0.166 4.306 4.470 0.003 0.000 0.235 338 S C 1.816 176.350 174.600 -0.109 0.000 0.988 338 S CA 1.045 59.207 58.200 -0.064 0.000 0.944 338 S CB -0.618 62.581 63.200 -0.001 0.000 0.762 338 S HN 0.578 nan 8.310 nan 0.000 0.526 339 E N 1.171 121.316 120.200 -0.091 0.000 2.285 339 E HA 0.226 4.578 4.350 0.003 0.000 0.194 339 E C 0.776 177.292 176.600 -0.140 0.000 0.997 339 E CA 0.271 56.623 56.400 -0.080 0.000 0.845 339 E CB -0.013 29.671 29.700 -0.026 0.000 0.782 339 E HN 0.716 nan 8.360 nan 0.000 0.491 340 A N 1.101 123.763 122.820 -0.264 0.000 2.488 340 A HA 0.111 4.433 4.320 0.003 0.000 0.249 340 A C 0.078 177.462 177.584 -0.333 0.000 1.083 340 A CA 0.128 51.945 52.037 -0.368 0.000 0.768 340 A CB 0.755 19.289 19.000 -0.777 0.000 1.017 340 A HN 0.080 nan 8.150 nan 0.000 0.496 341 S N 2.704 118.267 115.700 -0.228 0.000 2.430 341 S HA 0.286 4.758 4.470 0.003 0.000 0.289 341 S C 0.998 175.475 174.600 -0.205 0.000 1.143 341 S CA -0.429 57.660 58.200 -0.184 0.000 1.067 341 S CB 0.078 63.211 63.200 -0.112 0.000 0.964 341 S HN 0.691 nan 8.310 nan 0.000 0.485 342 M N 5.423 124.892 119.600 -0.219 0.000 2.213 342 M HA -0.041 4.441 4.480 0.003 0.000 0.263 342 M C 1.656 177.866 176.300 -0.149 0.000 1.062 342 M CA 1.892 57.072 55.300 -0.201 0.000 1.105 342 M CB -0.156 32.334 32.600 -0.183 0.000 1.385 342 M HN 0.816 nan 8.290 nan 0.000 0.417 343 M N -1.262 118.269 119.600 -0.115 0.000 2.254 343 M HA -0.003 4.479 4.480 0.003 0.000 0.265 343 M C 2.099 178.368 176.300 -0.053 0.000 1.066 343 M CA 1.397 56.653 55.300 -0.073 0.000 1.123 343 M CB -0.722 31.847 32.600 -0.052 0.000 1.388 343 M HN 0.470 nan 8.290 nan 0.000 0.425 344 G N 0.581 109.343 108.800 -0.063 0.000 2.402 344 G HA2 -0.111 3.851 3.960 0.003 0.000 0.216 344 G HA3 -0.111 3.851 3.960 0.003 0.000 0.216 344 G C 1.535 176.413 174.900 -0.036 0.000 1.162 344 G CA 0.399 45.475 45.100 -0.039 0.000 0.777 344 G HN 0.303 nan 8.290 nan 0.000 0.539 345 L N 0.057 121.235 121.223 -0.073 0.000 2.012 345 L HA -0.059 4.283 4.340 0.003 0.000 0.210 345 L C 2.927 179.761 176.870 -0.060 0.000 1.073 345 L CA 0.764 55.566 54.840 -0.064 0.000 0.748 345 L CB -0.348 41.632 42.059 -0.132 0.000 0.891 345 L HN 0.184 nan 8.230 nan 0.000 0.431 346 L N -1.165 119.995 121.223 -0.105 0.000 2.027 346 L HA -0.178 4.164 4.340 0.003 0.000 0.206 346 L C 2.619 179.498 176.870 0.016 0.000 1.074 346 L CA 1.559 56.349 54.840 -0.084 0.000 0.745 346 L CB -1.042 40.955 42.059 -0.103 0.000 0.898 346 L HN 0.286 nan 8.230 nan 0.000 0.433 347 T N -0.314 114.250 114.554 0.017 0.000 2.708 347 T HA -0.149 4.203 4.350 0.003 0.000 0.266 347 T C 1.768 176.492 174.700 0.040 0.000 1.037 347 T CA 1.340 63.464 62.100 0.041 0.000 1.146 347 T CB -0.205 68.680 68.868 0.029 0.000 0.865 347 T HN 0.311 nan 8.240 nan 0.000 0.435 348 N N 0.918 119.638 118.700 0.033 0.000 2.216 348 N HA -0.013 4.729 4.740 0.003 0.000 0.183 348 N C 1.851 177.400 175.510 0.065 0.000 1.017 348 N CA 0.689 53.766 53.050 0.045 0.000 0.861 348 N CB -0.286 38.229 38.487 0.046 0.000 0.986 348 N HN 0.229 nan 8.380 nan 0.000 0.428 349 L N 1.398 122.665 121.223 0.073 0.000 2.027 349 L HA 0.006 4.348 4.340 0.003 0.000 0.206 349 L C 2.196 179.133 176.870 0.110 0.000 1.074 349 L CA 1.520 56.420 54.840 0.099 0.000 0.745 349 L CB -0.767 41.356 42.059 0.106 0.000 0.898 349 L HN 0.044 nan 8.230 nan 0.000 0.433 350 A N -0.808 122.080 122.820 0.114 0.000 1.933 350 A HA -0.203 4.119 4.320 0.003 0.000 0.218 350 A C 1.990 179.622 177.584 0.080 0.000 1.175 350 A CA 1.784 53.906 52.037 0.140 0.000 0.628 350 A CB -0.840 18.277 19.000 0.194 0.000 0.814 350 A HN 0.541 nan 8.150 nan 0.000 0.444 351 D N -0.482 119.942 120.400 0.041 0.000 2.144 351 D HA -0.117 4.525 4.640 0.003 0.000 0.199 351 D C 2.157 178.476 176.300 0.030 0.000 0.984 351 D CA 1.095 55.095 54.000 -0.001 0.000 0.834 351 D CB -0.262 40.535 40.800 -0.006 0.000 0.955 351 D HN 0.464 nan 8.370 nan 0.000 0.465 352 R N 0.408 120.952 120.500 0.074 0.000 2.119 352 R HA 0.021 4.363 4.340 0.003 0.000 0.222 352 R C 2.120 178.532 176.300 0.186 0.000 1.088 352 R CA 0.578 56.747 56.100 0.114 0.000 0.984 352 R CB 0.053 30.433 30.300 0.134 0.000 0.884 352 R HN 0.265 nan 8.270 nan 0.000 0.447 353 E N 0.649 120.949 120.200 0.166 0.000 2.150 353 E HA -0.186 4.166 4.350 0.003 0.000 0.193 353 E C 1.805 178.503 176.600 0.163 0.000 0.985 353 E CA 0.665 57.176 56.400 0.184 0.000 0.814 353 E CB -0.018 29.765 29.700 0.138 0.000 0.752 353 E HN 0.094 nan 8.360 nan 0.000 0.466 354 L N 0.732 122.016 121.223 0.101 0.000 2.042 354 L HA -0.189 4.153 4.340 0.003 0.000 0.210 354 L C 2.186 179.081 176.870 0.041 0.000 1.076 354 L CA 1.393 56.266 54.840 0.055 0.000 0.749 354 L CB -0.272 41.757 42.059 -0.050 0.000 0.893 354 L HN -0.049 nan 8.230 nan 0.000 0.432 355 V N -0.582 119.333 119.914 0.002 0.000 2.343 355 V HA -0.322 3.800 4.120 0.003 0.000 0.247 355 V C 2.525 178.563 176.094 -0.093 0.000 1.051 355 V CA 2.004 64.255 62.300 -0.081 0.000 1.036 355 V CB -1.103 30.622 31.823 -0.163 0.000 0.654 355 V HN 0.556 nan 8.190 nan 0.000 0.451 356 H N -0.965 118.142 119.070 0.061 0.000 2.423 356 H HA -0.079 4.479 4.556 0.003 0.000 0.297 356 H C 2.245 177.646 175.328 0.121 0.000 1.075 356 H CA 1.802 57.899 56.048 0.081 0.000 1.342 356 H CB -0.107 29.696 29.762 0.068 0.000 1.395 356 H HN 0.385 nan 8.280 nan 0.000 0.530 357 M N 0.489 120.221 119.600 0.219 0.000 2.159 357 M HA -0.153 4.329 4.480 0.003 0.000 0.263 357 M C 1.748 178.218 176.300 0.283 0.000 1.063 357 M CA 1.209 56.666 55.300 0.262 0.000 1.110 357 M CB 0.067 32.789 32.600 0.202 0.000 1.374 357 M HN 0.068 nan 8.290 nan 0.000 0.411 358 I N 1.355 122.012 120.570 0.145 0.000 2.226 358 I HA -0.305 3.867 4.170 0.003 0.000 0.245 358 I C 1.941 178.098 176.117 0.066 0.000 1.100 358 I CA 1.405 62.752 61.300 0.079 0.000 1.374 358 I CB -1.900 36.122 38.000 0.037 0.000 1.057 358 I HN 0.413 nan 8.210 nan 0.000 0.413 359 N N -0.252 118.505 118.700 0.095 0.000 2.188 359 N HA -0.235 4.507 4.740 0.003 0.000 0.184 359 N C 1.745 177.325 175.510 0.117 0.000 1.018 359 N CA 1.152 54.255 53.050 0.089 0.000 0.858 359 N CB -0.687 37.858 38.487 0.098 0.000 0.989 359 N HN 0.531 nan 8.380 nan 0.000 0.426 360 W N 2.458 123.752 121.300 -0.011 0.000 2.335 360 W HA -0.088 4.576 4.660 0.007 0.000 0.311 360 W C 2.384 178.832 176.519 -0.119 0.000 1.213 360 W CA 2.293 59.612 57.345 -0.044 0.000 1.274 360 W CB -0.551 28.886 29.460 -0.039 0.000 1.148 360 W HN 0.079 nan 8.180 nan 0.000 0.498 361 A N 1.020 123.596 122.820 -0.407 0.000 1.948 361 A HA -0.246 4.076 4.320 0.003 0.000 0.220 361 A C 1.981 179.136 177.584 -0.714 0.000 1.177 361 A CA 2.097 53.521 52.037 -1.021 0.000 0.636 361 A CB -0.762 17.713 19.000 -0.874 0.000 0.815 361 A HN 0.434 nan 8.150 nan 0.000 0.449 362 K N -0.638 119.617 120.400 -0.241 0.000 2.365 362 K HA -0.033 4.289 4.320 0.003 0.000 0.199 362 K C 1.427 177.988 176.600 -0.064 0.000 1.045 362 K CA 0.804 57.089 56.287 -0.004 0.000 0.962 362 K CB -0.039 32.486 32.500 0.042 0.000 0.759 362 K HN 0.488 nan 8.250 nan 0.000 0.469 363 R N 0.872 121.263 120.500 -0.182 0.000 2.334 363 R HA 0.131 4.473 4.340 0.003 0.000 0.216 363 R C 0.102 176.269 176.300 -0.220 0.000 0.905 363 R CA -0.089 55.928 56.100 -0.139 0.000 1.064 363 R CB 0.447 30.702 30.300 -0.074 0.000 1.046 363 R HN -0.124 nan 8.270 nan 0.000 0.508 364 V N 4.504 124.182 119.914 -0.393 0.000 2.439 364 V HA 0.097 4.219 4.120 0.003 0.000 0.271 364 V C -2.026 173.988 176.094 -0.133 0.000 1.040 364 V CA -1.702 60.380 62.300 -0.364 0.000 1.002 364 V CB 0.634 32.087 31.823 -0.617 0.000 1.000 364 V HN -0.009 nan 8.190 nan 0.000 0.477 365 P HA 0.107 nan 4.420 nan 0.000 0.260 365 P C 1.058 178.371 177.300 0.021 0.000 1.172 365 P CA 1.572 64.660 63.100 -0.021 0.000 0.760 365 P CB 0.341 32.024 31.700 -0.028 0.000 0.773 366 G N 2.745 111.597 108.800 0.087 0.000 2.268 366 G HA2 -0.382 3.580 3.960 0.003 0.000 0.240 366 G HA3 -0.382 3.580 3.960 0.003 0.000 0.240 366 G C 0.823 175.872 174.900 0.248 0.000 1.010 366 G CA 0.195 45.415 45.100 0.201 0.000 0.618 366 G HN 0.483 nan 8.290 nan 0.000 0.516 367 F N 2.250 122.196 119.950 -0.007 0.000 2.146 367 F HA 0.065 4.592 4.527 0.000 0.000 0.298 367 F C 2.650 178.442 175.800 -0.014 0.000 1.096 367 F CA 2.702 60.685 58.000 -0.029 0.000 1.275 367 F CB -0.102 38.815 39.000 -0.138 0.000 1.008 367 F HN 0.454 nan 8.300 nan 0.000 0.480 368 V N -2.852 117.094 119.914 0.054 0.000 3.510 368 V HA -0.055 4.067 4.120 0.003 0.000 0.270 368 V C 1.269 177.295 176.094 -0.114 0.000 1.201 368 V CA 1.423 63.690 62.300 -0.056 0.000 1.166 368 V CB -0.840 30.996 31.823 0.022 0.000 0.825 368 V HN 0.181 nan 8.190 nan 0.000 0.484 369 D N 0.868 121.205 120.400 -0.105 0.000 2.347 369 D HA 0.160 4.802 4.640 0.003 0.000 0.215 369 D C 0.983 177.140 176.300 -0.239 0.000 0.976 369 D CA 0.389 54.281 54.000 -0.180 0.000 0.884 369 D CB 0.153 40.791 40.800 -0.270 0.000 0.915 369 D HN 0.444 nan 8.370 nan 0.000 0.526 370 L N 1.140 122.220 121.223 -0.239 0.000 2.472 370 L HA 0.075 4.417 4.340 0.003 0.000 0.260 370 L C 1.344 178.080 176.870 -0.223 0.000 1.209 370 L CA -0.340 54.351 54.840 -0.248 0.000 0.817 370 L CB 0.334 42.195 42.059 -0.329 0.000 1.106 370 L HN -0.018 nan 8.230 nan 0.000 0.479 371 T N -1.478 112.967 114.554 -0.182 0.000 2.900 371 T HA 0.128 4.480 4.350 0.003 0.000 0.307 371 T C 1.382 176.013 174.700 -0.115 0.000 1.065 371 T CA -0.620 61.408 62.100 -0.119 0.000 1.105 371 T CB 0.620 69.449 68.868 -0.065 0.000 0.979 371 T HN 0.440 nan 8.240 nan 0.000 0.544 372 L N 0.790 121.977 121.223 -0.059 0.000 2.042 372 L HA -0.133 4.209 4.340 0.003 0.000 0.210 372 L C 2.741 179.606 176.870 -0.008 0.000 1.076 372 L CA 2.445 57.258 54.840 -0.046 0.000 0.749 372 L CB -1.088 40.964 42.059 -0.012 0.000 0.893 372 L HN 0.948 nan 8.230 nan 0.000 0.432 373 H N 0.212 119.275 119.070 -0.013 0.000 2.352 373 H HA -0.201 4.357 4.556 0.003 0.000 0.299 373 H C 1.759 177.149 175.328 0.103 0.000 1.097 373 H CA 2.097 58.194 56.048 0.081 0.000 1.311 373 H CB -0.025 29.792 29.762 0.092 0.000 1.377 373 H HN 0.238 nan 8.280 nan 0.000 0.504 374 D N -0.034 120.236 120.400 -0.217 0.000 2.183 374 D HA -0.100 4.542 4.640 0.003 0.000 0.203 374 D C 2.169 178.458 176.300 -0.019 0.000 0.969 374 D CA 0.848 54.721 54.000 -0.212 0.000 0.842 374 D CB -0.164 40.434 40.800 -0.336 0.000 0.957 374 D HN 0.608 nan 8.370 nan 0.000 0.484 375 Q N 0.179 119.880 119.800 -0.164 0.000 2.050 375 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 375 Q C 2.334 178.397 176.000 0.104 0.000 0.980 375 Q CA 0.928 56.631 55.803 -0.168 0.000 0.840 375 Q CB 0.012 28.559 28.738 -0.318 0.000 0.898 375 Q HN 0.144 nan 8.270 nan 0.000 0.424 376 V N 0.313 120.213 119.914 -0.024 0.000 2.287 376 V HA -0.309 3.813 4.120 0.003 0.000 0.248 376 V C 2.146 178.253 176.094 0.021 0.000 1.053 376 V CA 2.377 64.612 62.300 -0.110 0.000 1.027 376 V CB -0.720 30.809 31.823 -0.490 0.000 0.646 376 V HN 0.445 nan 8.190 nan 0.000 0.447 377 H N -0.146 118.929 119.070 0.008 0.000 2.352 377 H HA -0.131 4.426 4.556 0.003 0.000 0.299 377 H C 2.055 177.457 175.328 0.123 0.000 1.097 377 H CA 1.931 58.053 56.048 0.123 0.000 1.311 377 H CB -0.189 29.656 29.762 0.138 0.000 1.377 377 H HN 0.330 nan 8.280 nan 0.000 0.504 378 L N -0.401 120.946 121.223 0.206 0.000 2.046 378 L HA -0.159 4.183 4.340 0.003 0.000 0.208 378 L C 2.467 179.406 176.870 0.115 0.000 1.077 378 L CA 0.992 55.914 54.840 0.136 0.000 0.747 378 L CB -0.332 41.918 42.059 0.319 0.000 0.896 378 L HN 0.327 nan 8.230 nan 0.000 0.432 379 L N -0.483 120.850 121.223 0.184 0.000 2.109 379 L HA -0.183 4.159 4.340 0.003 0.000 0.207 379 L C 2.597 179.610 176.870 0.239 0.000 1.086 379 L CA 1.000 55.957 54.840 0.195 0.000 0.760 379 L CB -0.300 41.870 42.059 0.185 0.000 0.910 379 L HN 0.295 nan 8.230 nan 0.000 0.437 380 E N -0.685 119.614 120.200 0.166 0.000 2.153 380 E HA -0.255 4.097 4.350 0.003 0.000 0.194 380 E C 2.249 179.017 176.600 0.279 0.000 0.988 380 E CA 1.451 58.002 56.400 0.251 0.000 0.811 380 E CB 0.021 29.828 29.700 0.178 0.000 0.746 380 E HN 0.527 nan 8.360 nan 0.000 0.466 381 C N -0.427 118.901 119.300 0.047 0.000 2.475 381 C HA 0.184 4.646 4.460 0.003 0.000 0.279 381 C C 2.444 177.398 174.990 -0.060 0.000 1.322 381 C CA 0.929 59.913 59.018 -0.057 0.000 1.734 381 C CB -0.266 27.332 27.740 -0.236 0.000 2.005 381 C HN 0.581 nan 8.230 nan 0.000 0.495 382 A N 0.092 122.912 122.820 -0.000 0.000 2.390 382 A HA 0.122 4.444 4.320 0.003 0.000 0.232 382 A C 1.812 179.383 177.584 -0.022 0.000 1.233 382 A CA 0.011 52.029 52.037 -0.032 0.000 0.907 382 A CB -0.600 18.416 19.000 0.025 0.000 0.967 382 A HN 0.832 nan 8.150 nan 0.000 0.512 383 W N -0.547 120.775 121.300 0.036 0.000 2.342 383 W HA -0.185 4.476 4.660 0.002 0.000 0.297 383 W C 1.107 177.648 176.519 0.037 0.000 1.213 383 W CA 1.289 58.662 57.345 0.046 0.000 1.251 383 W CB -0.937 28.557 29.460 0.056 0.000 1.136 383 W HN 0.300 nan 8.180 nan 0.000 0.526 384 L N 1.755 122.370 121.223 -1.013 0.000 2.179 384 L HA -0.008 4.334 4.340 0.003 0.000 0.208 384 L C 2.556 179.234 176.870 -0.321 0.000 1.096 384 L CA 1.859 56.208 54.840 -0.818 0.000 0.779 384 L CB -0.804 40.508 42.059 -1.246 0.000 0.922 384 L HN -0.066 nan 8.230 nan 0.000 0.443 385 E N -0.225 119.816 120.200 -0.266 0.000 2.085 385 E HA -0.253 4.099 4.350 0.003 0.000 0.194 385 E C 2.210 178.780 176.600 -0.049 0.000 0.994 385 E CA 1.860 58.188 56.400 -0.119 0.000 0.801 385 E CB -0.237 29.409 29.700 -0.091 0.000 0.743 385 E HN 0.558 nan 8.360 nan 0.000 0.453 386 I N 0.944 121.494 120.570 -0.035 0.000 2.252 386 I HA -0.262 3.910 4.170 0.003 0.000 0.245 386 I C 2.350 178.455 176.117 -0.021 0.000 1.102 386 I CA 0.839 62.118 61.300 -0.035 0.000 1.385 386 I CB -0.192 37.797 38.000 -0.019 0.000 1.064 386 I HN 0.095 nan 8.210 nan 0.000 0.414 387 L N -0.233 121.011 121.223 0.035 0.000 2.042 387 L HA -0.256 4.086 4.340 0.003 0.000 0.210 387 L C 2.632 179.528 176.870 0.043 0.000 1.076 387 L CA 1.602 56.482 54.840 0.068 0.000 0.749 387 L CB -0.467 41.685 42.059 0.155 0.000 0.893 387 L HN 0.301 nan 8.230 nan 0.000 0.432 388 M N -0.872 118.738 119.600 0.017 0.000 2.156 388 M HA -0.205 4.277 4.480 0.003 0.000 0.264 388 M C 2.361 178.696 176.300 0.058 0.000 1.067 388 M CA 1.676 56.979 55.300 0.007 0.000 1.131 388 M CB -0.220 32.369 32.600 -0.019 0.000 1.368 388 M HN 0.214 nan 8.290 nan 0.000 0.416 389 I N 0.181 120.819 120.570 0.113 0.000 2.394 389 I HA -0.160 4.012 4.170 0.003 0.000 0.251 389 I C 2.197 178.541 176.117 0.378 0.000 1.136 389 I CA 1.293 62.761 61.300 0.280 0.000 1.425 389 I CB -0.315 37.859 38.000 0.290 0.000 1.079 389 I HN 0.288 nan 8.210 nan 0.000 0.425 390 G N 1.032 109.991 108.800 0.264 0.000 2.418 390 G HA2 -0.303 3.659 3.960 0.003 0.000 0.217 390 G HA3 -0.303 3.659 3.960 0.003 0.000 0.217 390 G C 1.565 176.522 174.900 0.094 0.000 1.158 390 G CA 0.929 46.169 45.100 0.234 0.000 0.771 390 G HN 0.406 nan 8.290 nan 0.000 0.545 391 L N 1.481 122.712 121.223 0.013 0.000 2.017 391 L HA -0.060 4.282 4.340 0.003 0.000 0.208 391 L C 3.022 179.818 176.870 -0.124 0.000 1.073 391 L CA 2.242 57.005 54.840 -0.129 0.000 0.745 391 L CB -0.522 41.382 42.059 -0.259 0.000 0.894 391 L HN 0.196 nan 8.230 nan 0.000 0.432 392 V N -2.663 117.237 119.914 -0.025 0.000 2.490 392 V HA -0.265 3.857 4.120 0.003 0.000 0.250 392 V C 2.251 178.410 176.094 0.108 0.000 1.061 392 V CA 1.821 64.119 62.300 -0.004 0.000 1.064 392 V CB -1.699 30.111 31.823 -0.022 0.000 0.670 392 V HN 0.761 nan 8.190 nan 0.000 0.461 393 W N 3.317 124.588 121.300 -0.048 0.000 2.381 393 W HA -0.157 4.506 4.660 0.005 0.000 0.301 393 W C 2.634 178.992 176.519 -0.268 0.000 1.205 393 W CA 2.275 59.456 57.345 -0.273 0.000 1.285 393 W CB -0.089 28.776 29.460 -0.993 0.000 1.133 393 W HN 0.374 nan 8.180 nan 0.000 0.521 394 R N 0.090 120.411 120.500 -0.298 0.000 2.236 394 R HA 0.069 4.411 4.340 0.003 0.000 0.208 394 R C 1.846 177.998 176.300 -0.246 0.000 1.036 394 R CA 1.281 57.155 56.100 -0.377 0.000 1.001 394 R CB -0.811 29.377 30.300 -0.188 0.000 0.896 394 R HN -0.109 nan 8.270 nan 0.000 0.464 395 S N 1.097 116.675 115.700 -0.203 0.000 2.561 395 S HA 0.055 4.527 4.470 0.003 0.000 0.225 395 S C 1.621 176.154 174.600 -0.112 0.000 0.977 395 S CA 0.406 58.535 58.200 -0.119 0.000 0.926 395 S CB -0.076 63.011 63.200 -0.189 0.000 0.769 395 S HN 0.257 nan 8.310 nan 0.000 0.533 396 M N 1.255 120.718 119.600 -0.228 0.000 2.106 396 M HA -0.161 4.321 4.480 0.003 0.000 0.259 396 M C 1.318 177.473 176.300 -0.242 0.000 1.068 396 M CA 1.562 56.726 55.300 -0.227 0.000 1.100 396 M CB -0.171 32.213 32.600 -0.361 0.000 1.351 396 M HN 0.235 nan 8.290 nan 0.000 0.404 397 E N -1.238 118.745 120.200 -0.361 0.000 2.403 397 E HA 0.001 4.353 4.350 0.003 0.000 0.188 397 E C -0.466 175.731 176.600 -0.671 0.000 1.056 397 E CA 0.022 56.132 56.400 -0.484 0.000 0.892 397 E CB 0.156 29.514 29.700 -0.570 0.000 1.049 397 E HN 0.491 nan 8.360 nan 0.000 0.465 398 H N 0.150 119.128 119.070 -0.153 0.000 2.379 398 H HA 0.225 4.783 4.556 0.003 0.000 0.229 398 H C -2.550 172.712 175.328 -0.110 0.000 1.423 398 H CA -2.240 53.732 56.048 -0.126 0.000 1.375 398 H CB 0.297 29.976 29.762 -0.138 0.000 1.592 398 H HN 0.034 nan 8.280 nan 0.000 0.507 399 P HA -0.016 nan 4.420 nan 0.000 0.264 399 P C 1.215 178.502 177.300 -0.022 0.000 1.183 399 P CA 1.309 64.384 63.100 -0.042 0.000 0.763 399 P CB 0.588 32.257 31.700 -0.052 0.000 0.807 400 G N 1.619 110.401 108.800 -0.029 0.000 2.189 400 G HA2 -0.280 3.682 3.960 0.003 0.000 0.267 400 G HA3 -0.280 3.682 3.960 0.003 0.000 0.267 400 G C 0.004 174.893 174.900 -0.018 0.000 0.975 400 G CA 0.313 45.402 45.100 -0.018 0.000 0.644 400 G HN 0.562 nan 8.290 nan 0.000 0.537 401 K N -0.919 119.461 120.400 -0.034 0.000 2.443 401 K HA 0.781 5.103 4.320 0.003 0.000 0.251 401 K C -0.435 176.080 176.600 -0.142 0.000 0.972 401 K CA -0.962 55.290 56.287 -0.060 0.000 0.833 401 K CB 2.007 34.480 32.500 -0.044 0.000 1.317 401 K HN 0.063 nan 8.250 nan 0.000 0.441 402 L N 2.482 123.573 121.223 -0.220 0.000 2.305 402 L HA 0.360 4.702 4.340 0.003 0.000 0.284 402 L C -0.823 175.810 176.870 -0.394 0.000 1.013 402 L CA -0.986 53.605 54.840 -0.415 0.000 0.819 402 L CB 1.249 42.876 42.059 -0.721 0.000 1.227 402 L HN 0.343 nan 8.230 nan 0.000 0.417 403 L N 3.626 124.612 121.223 -0.395 0.000 2.422 403 L HA 0.234 4.576 4.340 0.003 0.000 0.256 403 L C 0.525 177.223 176.870 -0.287 0.000 1.202 403 L CA 0.440 55.088 54.840 -0.320 0.000 1.119 403 L CB -0.261 41.588 42.059 -0.351 0.000 1.383 403 L HN 0.409 nan 8.230 nan 0.000 0.411 404 F N 2.259 122.119 119.950 -0.151 0.000 2.126 404 F HA 0.046 4.575 4.527 0.003 0.000 0.299 404 F C 1.463 177.203 175.800 -0.100 0.000 1.096 404 F CA 1.238 59.175 58.000 -0.105 0.000 1.255 404 F CB -0.138 38.823 39.000 -0.064 0.000 0.997 404 F HN 0.553 nan 8.300 nan 0.000 0.479 405 A N -1.901 120.942 122.820 0.039 0.000 2.612 405 A HA 0.522 4.844 4.320 0.003 0.000 0.293 405 A C -2.179 175.294 177.584 -0.185 0.000 1.075 405 A CA -1.016 50.962 52.037 -0.099 0.000 0.680 405 A CB 0.452 19.434 19.000 -0.030 0.000 1.279 405 A HN -0.156 nan 8.150 nan 0.000 0.411 406 P HA -0.063 nan 4.420 nan 0.000 0.226 406 P C 0.587 177.832 177.300 -0.091 0.000 1.153 406 P CA 1.433 64.373 63.100 -0.267 0.000 0.777 406 P CB 0.089 31.574 31.700 -0.358 0.000 0.794 407 N N -0.682 118.016 118.700 -0.003 0.000 2.238 407 N HA 0.108 4.850 4.740 0.003 0.000 0.222 407 N C -0.287 175.343 175.510 0.200 0.000 1.133 407 N CA -0.117 53.033 53.050 0.167 0.000 0.854 407 N CB -0.124 38.550 38.487 0.312 0.000 1.041 407 N HN 0.047 nan 8.380 nan 0.000 0.510 408 L N 0.719 121.999 121.223 0.095 0.000 2.490 408 L HA 0.439 4.781 4.340 0.003 0.000 0.261 408 L C -1.851 175.064 176.870 0.074 0.000 1.232 408 L CA -0.632 54.277 54.840 0.115 0.000 0.892 408 L CB 1.190 43.358 42.059 0.180 0.000 1.085 408 L HN 0.052 nan 8.230 nan 0.000 0.491 409 L N 4.294 125.514 121.223 -0.004 0.000 2.295 409 L HA 0.623 4.965 4.340 0.003 0.000 0.281 409 L C -1.305 175.564 176.870 -0.001 0.000 1.018 409 L CA -0.092 54.713 54.840 -0.059 0.000 0.841 409 L CB 0.986 42.946 42.059 -0.165 0.000 1.218 409 L HN 0.390 nan 8.230 nan 0.000 0.424 410 L N 3.615 124.884 121.223 0.075 0.000 2.331 410 L HA 0.561 4.903 4.340 0.003 0.000 0.275 410 L C -0.331 176.605 176.870 0.111 0.000 1.022 410 L CA -1.019 53.912 54.840 0.151 0.000 0.812 410 L CB 1.755 44.019 42.059 0.342 0.000 1.257 410 L HN 0.584 nan 8.230 nan 0.000 0.435 411 D N 0.120 120.605 120.400 0.143 0.000 2.478 411 D HA 0.209 4.851 4.640 0.003 0.000 0.263 411 D C 0.949 177.405 176.300 0.261 0.000 1.153 411 D CA -0.847 53.233 54.000 0.133 0.000 1.038 411 D CB 0.647 41.495 40.800 0.079 0.000 1.120 411 D HN 0.524 nan 8.370 nan 0.000 0.564 412 R N 0.081 120.705 120.500 0.206 0.000 2.115 412 R HA -0.133 4.209 4.340 0.003 0.000 0.230 412 R C 0.998 177.378 176.300 0.133 0.000 1.111 412 R CA 1.110 57.364 56.100 0.257 0.000 0.976 412 R CB -0.743 29.646 30.300 0.149 0.000 0.870 412 R HN 0.291 nan 8.270 nan 0.000 0.445 413 N N 1.029 119.780 118.700 0.087 0.000 2.272 413 N HA -0.144 4.598 4.740 0.003 0.000 0.185 413 N C 1.266 176.788 175.510 0.021 0.000 1.014 413 N CA 1.366 54.437 53.050 0.034 0.000 0.870 413 N CB -0.013 38.493 38.487 0.033 0.000 0.975 413 N HN 0.448 nan 8.380 nan 0.000 0.433 414 Q N -1.304 118.550 119.800 0.090 0.000 2.482 414 Q HA 0.108 4.450 4.340 0.003 0.000 0.209 414 Q C 1.324 177.299 176.000 -0.043 0.000 0.961 414 Q CA 0.554 56.417 55.803 0.100 0.000 0.945 414 Q CB 0.291 29.167 28.738 0.229 0.000 1.012 414 Q HN 0.373 nan 8.270 nan 0.000 0.515 415 G N 0.130 108.754 108.800 -0.294 0.000 3.020 415 G HA2 -0.033 3.929 3.960 0.003 0.000 0.217 415 G HA3 -0.033 3.929 3.960 0.003 0.000 0.217 415 G C 1.011 175.635 174.900 -0.460 0.000 1.144 415 G CA -0.239 44.376 45.100 -0.808 0.000 0.760 415 G HN 0.119 nan 8.290 nan 0.000 0.548 416 K N -0.175 120.074 120.400 -0.251 0.000 2.486 416 K HA 0.040 4.362 4.320 0.003 0.000 0.194 416 K C 1.934 178.445 176.600 -0.148 0.000 1.033 416 K CA 0.122 56.305 56.287 -0.174 0.000 1.004 416 K CB -0.072 32.366 32.500 -0.103 0.000 0.798 416 K HN 0.300 nan 8.250 nan 0.000 0.495 417 C N 1.128 120.334 119.300 -0.156 0.000 2.481 417 C HA 0.074 4.536 4.460 0.003 0.000 0.275 417 C C 0.714 175.621 174.990 -0.138 0.000 1.419 417 C CA -0.083 58.858 59.018 -0.128 0.000 1.773 417 C CB -0.362 27.305 27.740 -0.123 0.000 1.862 417 C HN -0.013 nan 8.230 nan 0.000 0.530 418 V N 1.695 121.499 119.914 -0.183 0.000 2.495 418 V HA 0.278 4.400 4.120 0.003 0.000 0.298 418 V C -0.087 175.899 176.094 -0.180 0.000 1.031 418 V CA -0.649 61.550 62.300 -0.167 0.000 0.871 418 V CB 1.543 33.261 31.823 -0.176 0.000 0.988 418 V HN 0.352 nan 8.190 nan 0.000 0.432 419 E N 3.036 123.156 120.200 -0.133 0.000 2.585 419 E HA 0.212 4.564 4.350 0.003 0.000 0.252 419 E C 1.320 177.788 176.600 -0.220 0.000 0.981 419 E CA 1.206 57.533 56.400 -0.122 0.000 0.943 419 E CB 0.076 29.740 29.700 -0.060 0.000 0.923 419 E HN 1.104 nan 8.360 nan 0.000 0.486 420 G N 4.165 112.825 108.800 -0.234 0.000 2.234 420 G HA2 -0.384 3.578 3.960 0.003 0.000 0.260 420 G HA3 -0.384 3.578 3.960 0.003 0.000 0.260 420 G C 0.766 175.404 174.900 -0.437 0.000 0.987 420 G CA 0.552 45.402 45.100 -0.416 0.000 0.625 420 G HN 0.633 nan 8.290 nan 0.000 0.532 421 M N 0.124 119.511 119.600 -0.355 0.000 2.254 421 M HA 0.243 4.725 4.480 0.003 0.000 0.265 421 M C 2.414 178.525 176.300 -0.314 0.000 1.066 421 M CA 2.039 57.140 55.300 -0.332 0.000 1.123 421 M CB -0.022 32.341 32.600 -0.395 0.000 1.388 421 M HN 0.290 nan 8.290 nan 0.000 0.425 422 V N 0.636 120.377 119.914 -0.289 0.000 2.626 422 V HA -0.222 3.900 4.120 0.003 0.000 0.252 422 V C 1.576 177.652 176.094 -0.031 0.000 1.067 422 V CA 1.982 64.159 62.300 -0.205 0.000 1.081 422 V CB -0.391 31.338 31.823 -0.156 0.000 0.686 422 V HN 0.500 nan 8.190 nan 0.000 0.468 423 E N 0.406 120.583 120.200 -0.038 0.000 2.077 423 E HA -0.166 4.186 4.350 0.003 0.000 0.193 423 E C 1.925 178.566 176.600 0.069 0.000 0.989 423 E CA 1.906 58.319 56.400 0.021 0.000 0.800 423 E CB -0.307 29.405 29.700 0.020 0.000 0.746 423 E HN 0.662 nan 8.360 nan 0.000 0.452 424 I N -0.396 120.220 120.570 0.077 0.000 2.286 424 I HA -0.176 3.996 4.170 0.003 0.000 0.245 424 I C 1.860 178.123 176.117 0.244 0.000 1.104 424 I CA 0.759 62.141 61.300 0.137 0.000 1.397 424 I CB -0.262 37.817 38.000 0.131 0.000 1.072 424 I HN 0.065 nan 8.210 nan 0.000 0.417 425 F N 1.438 121.401 119.950 0.021 0.000 2.120 425 F HA -0.310 4.219 4.527 0.004 0.000 0.300 425 F C 2.340 178.141 175.800 0.001 0.000 1.095 425 F CA 1.018 59.038 58.000 0.033 0.000 1.249 425 F CB -0.253 38.776 39.000 0.049 0.000 0.995 425 F HN 0.149 nan 8.300 nan 0.000 0.480 426 D N -0.005 120.510 120.400 0.192 0.000 2.144 426 D HA -0.162 4.480 4.640 0.003 0.000 0.199 426 D C 2.226 178.552 176.300 0.045 0.000 0.984 426 D CA 1.214 55.270 54.000 0.093 0.000 0.834 426 D CB -0.268 40.572 40.800 0.068 0.000 0.955 426 D HN 0.301 nan 8.370 nan 0.000 0.465 427 M N -0.205 119.429 119.600 0.056 0.000 2.099 427 M HA -0.079 4.403 4.480 0.003 0.000 0.262 427 M C 2.285 178.571 176.300 -0.023 0.000 1.067 427 M CA 0.942 56.260 55.300 0.030 0.000 1.124 427 M CB -0.196 32.447 32.600 0.072 0.000 1.353 427 M HN -0.023 nan 8.290 nan 0.000 0.410 428 L N 0.143 121.351 121.223 -0.026 0.000 2.017 428 L HA -0.226 4.116 4.340 0.003 0.000 0.208 428 L C 2.384 179.171 176.870 -0.138 0.000 1.073 428 L CA 1.240 56.019 54.840 -0.101 0.000 0.745 428 L CB -0.731 41.244 42.059 -0.139 0.000 0.894 428 L HN 0.296 nan 8.230 nan 0.000 0.432 429 L N -0.401 120.757 121.223 -0.108 0.000 2.042 429 L HA -0.243 4.099 4.340 0.003 0.000 0.210 429 L C 2.872 179.678 176.870 -0.108 0.000 1.076 429 L CA 1.329 56.106 54.840 -0.106 0.000 0.749 429 L CB -0.805 41.221 42.059 -0.056 0.000 0.893 429 L HN 0.266 nan 8.230 nan 0.000 0.432 430 A N -0.559 122.205 122.820 -0.093 0.000 1.940 430 A HA -0.201 4.121 4.320 0.003 0.000 0.219 430 A C 2.359 179.834 177.584 -0.182 0.000 1.176 430 A CA 2.355 54.324 52.037 -0.113 0.000 0.631 430 A CB -0.874 18.070 19.000 -0.092 0.000 0.814 430 A HN 0.438 nan 8.150 nan 0.000 0.446 431 T N -0.940 113.480 114.554 -0.223 0.000 2.812 431 T HA -0.087 4.265 4.350 0.003 0.000 0.264 431 T C 2.225 176.652 174.700 -0.456 0.000 1.042 431 T CA 1.482 63.358 62.100 -0.374 0.000 1.140 431 T CB -0.287 68.356 68.868 -0.375 0.000 0.870 431 T HN 0.478 nan 8.240 nan 0.000 0.445 432 S N 0.930 116.456 115.700 -0.290 0.000 2.382 432 S HA -0.123 4.349 4.470 0.003 0.000 0.228 432 S C 2.341 176.870 174.600 -0.117 0.000 1.027 432 S CA 1.528 59.617 58.200 -0.185 0.000 0.991 432 S CB -0.554 62.561 63.200 -0.142 0.000 0.823 432 S HN 0.479 nan 8.310 nan 0.000 0.469 433 S N 0.812 116.437 115.700 -0.125 0.000 2.382 433 S HA -0.128 4.344 4.470 0.003 0.000 0.228 433 S C 1.979 176.541 174.600 -0.064 0.000 1.027 433 S CA 1.576 59.726 58.200 -0.083 0.000 0.991 433 S CB -0.410 62.741 63.200 -0.081 0.000 0.823 433 S HN 0.598 nan 8.310 nan 0.000 0.469 434 R N 0.329 120.762 120.500 -0.111 0.000 2.075 434 R HA 0.109 4.451 4.340 0.003 0.000 0.232 434 R C 1.994 178.347 176.300 0.088 0.000 1.126 434 R CA 1.882 57.943 56.100 -0.065 0.000 0.963 434 R CB -0.984 29.224 30.300 -0.153 0.000 0.858 434 R HN 0.579 nan 8.270 nan 0.000 0.435 435 F N 0.163 120.105 119.950 -0.013 0.000 2.161 435 F HA -0.201 4.328 4.527 0.004 0.000 0.300 435 F C 2.618 178.412 175.800 -0.010 0.000 1.089 435 F CA 1.030 59.042 58.000 0.020 0.000 1.282 435 F CB -0.169 38.864 39.000 0.055 0.000 1.010 435 F HN 0.147 nan 8.300 nan 0.000 0.485 436 R N 0.902 121.480 120.500 0.130 0.000 2.075 436 R HA -0.225 4.117 4.340 0.003 0.000 0.232 436 R C 2.260 178.575 176.300 0.024 0.000 1.126 436 R CA 1.695 57.811 56.100 0.026 0.000 0.963 436 R CB -0.327 29.954 30.300 -0.031 0.000 0.858 436 R HN 0.300 nan 8.270 nan 0.000 0.435 437 M N -0.061 119.556 119.600 0.028 0.000 2.159 437 M HA -0.098 4.384 4.480 0.003 0.000 0.263 437 M C 1.684 178.004 176.300 0.033 0.000 1.063 437 M CA 1.775 57.084 55.300 0.015 0.000 1.110 437 M CB 0.044 32.645 32.600 0.003 0.000 1.374 437 M HN 0.175 nan 8.290 nan 0.000 0.411 438 M N -0.118 119.524 119.600 0.070 0.000 2.562 438 M HA 0.033 4.515 4.480 0.003 0.000 0.257 438 M C 0.418 176.751 176.300 0.056 0.000 1.099 438 M CA 0.283 55.626 55.300 0.071 0.000 1.099 438 M CB -0.304 32.367 32.600 0.118 0.000 1.427 438 M HN 0.488 nan 8.290 nan 0.000 0.489 439 N N 1.763 120.495 118.700 0.052 0.000 2.758 439 N HA -0.154 4.588 4.740 0.003 0.000 0.248 439 N C -0.782 174.763 175.510 0.057 0.000 1.076 439 N CA 0.158 53.229 53.050 0.035 0.000 0.696 439 N CB -1.260 37.237 38.487 0.017 0.000 0.979 439 N HN 0.272 nan 8.380 nan 0.000 0.550 440 L N 0.833 122.104 121.223 0.080 0.000 2.578 440 L HA 0.030 4.372 4.340 0.003 0.000 0.279 440 L C 0.619 177.608 176.870 0.198 0.000 1.227 440 L CA 0.900 55.783 54.840 0.073 0.000 0.900 440 L CB 0.479 42.501 42.059 -0.061 0.000 1.144 440 L HN 0.157 nan 8.230 nan 0.000 0.496 441 Q N 3.543 123.423 119.800 0.133 0.000 2.221 441 Q HA 0.294 4.636 4.340 0.003 0.000 0.242 441 Q C 1.040 177.084 176.000 0.074 0.000 0.940 441 Q CA 0.331 56.232 55.803 0.164 0.000 0.896 441 Q CB 1.184 29.965 28.738 0.071 0.000 1.226 441 Q HN 0.871 nan 8.270 nan 0.000 0.463 442 G N 1.161 110.021 108.800 0.100 0.000 2.422 442 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 442 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 442 G C 0.991 175.786 174.900 -0.175 0.000 1.146 442 G CA 0.760 45.729 45.100 -0.217 0.000 0.769 442 G HN 0.538 nan 8.290 nan 0.000 0.547 443 E N 0.695 120.858 120.200 -0.061 0.000 2.077 443 E HA -0.042 4.310 4.350 0.003 0.000 0.193 443 E C 2.430 178.979 176.600 -0.085 0.000 0.989 443 E CA 1.218 57.587 56.400 -0.052 0.000 0.800 443 E CB -0.147 29.551 29.700 -0.004 0.000 0.746 443 E HN 0.603 nan 8.360 nan 0.000 0.452 444 E N -0.306 119.844 120.200 -0.084 0.000 2.072 444 E HA -0.155 4.197 4.350 0.003 0.000 0.191 444 E C 1.801 178.300 176.600 -0.168 0.000 0.985 444 E CA 0.778 57.121 56.400 -0.095 0.000 0.801 444 E CB -0.215 29.444 29.700 -0.067 0.000 0.750 444 E HN 0.236 nan 8.360 nan 0.000 0.452 445 F N 1.928 121.628 119.950 -0.417 0.000 2.095 445 F HA -0.231 4.298 4.527 0.004 0.000 0.298 445 F C 2.214 177.777 175.800 -0.395 0.000 1.104 445 F CA 1.625 59.291 58.000 -0.557 0.000 1.232 445 F CB -0.550 37.764 39.000 -1.143 0.000 0.987 445 F HN -0.074 nan 8.300 nan 0.000 0.475 446 V N -1.497 118.042 119.914 -0.625 0.000 2.626 446 V HA -0.227 3.895 4.120 0.003 0.000 0.252 446 V C 2.308 178.207 176.094 -0.326 0.000 1.067 446 V CA 1.676 63.631 62.300 -0.575 0.000 1.081 446 V CB -1.929 29.752 31.823 -0.238 0.000 0.686 446 V HN 0.540 nan 8.190 nan 0.000 0.468 447 C N 0.146 119.309 119.300 -0.229 0.000 2.440 447 C HA 0.066 4.528 4.460 0.003 0.000 0.278 447 C C 2.730 177.635 174.990 -0.141 0.000 1.295 447 C CA 1.031 59.968 59.018 -0.135 0.000 1.738 447 C CB -1.172 26.517 27.740 -0.085 0.000 1.987 447 C HN 0.602 nan 8.230 nan 0.000 0.492 448 L N 0.721 121.823 121.223 -0.201 0.000 2.056 448 L HA -0.154 4.188 4.340 0.003 0.000 0.207 448 L C 2.689 179.468 176.870 -0.151 0.000 1.078 448 L CA 1.541 56.296 54.840 -0.141 0.000 0.749 448 L CB -0.679 41.310 42.059 -0.116 0.000 0.901 448 L HN 0.382 nan 8.230 nan 0.000 0.433 449 K N -0.158 120.049 120.400 -0.321 0.000 2.097 449 K HA -0.137 4.185 4.320 0.003 0.000 0.205 449 K C 2.212 178.853 176.600 0.068 0.000 1.050 449 K CA 1.459 57.606 56.287 -0.233 0.000 0.938 449 K CB 0.107 32.249 32.500 -0.596 0.000 0.718 449 K HN 0.140 nan 8.250 nan 0.000 0.442 450 S N 1.143 116.898 115.700 0.092 0.000 2.368 450 S HA -0.128 4.344 4.470 0.003 0.000 0.225 450 S C 1.862 176.469 174.600 0.012 0.000 1.030 450 S CA 1.322 59.567 58.200 0.076 0.000 0.999 450 S CB -0.225 62.965 63.200 -0.017 0.000 0.844 450 S HN 0.273 nan 8.310 nan 0.000 0.459 451 I N 1.238 121.802 120.570 -0.011 0.000 2.179 451 I HA -0.195 3.977 4.170 0.003 0.000 0.242 451 I C 2.061 178.175 176.117 -0.005 0.000 1.088 451 I CA 1.183 62.475 61.300 -0.012 0.000 1.357 451 I CB -0.386 37.606 38.000 -0.013 0.000 1.051 451 I HN 0.242 nan 8.210 nan 0.000 0.409 452 I N 0.179 120.754 120.570 0.009 0.000 2.163 452 I HA -0.331 3.841 4.170 0.003 0.000 0.243 452 I C 2.539 178.671 176.117 0.026 0.000 1.085 452 I CA 1.373 62.679 61.300 0.011 0.000 1.347 452 I CB -0.336 37.675 38.000 0.018 0.000 1.044 452 I HN 0.263 nan 8.210 nan 0.000 0.408 453 L N 0.609 121.878 121.223 0.076 0.000 2.012 453 L HA -0.198 4.144 4.340 0.003 0.000 0.210 453 L C 2.236 179.142 176.870 0.059 0.000 1.073 453 L CA 1.930 56.815 54.840 0.075 0.000 0.748 453 L CB -0.404 41.669 42.059 0.024 0.000 0.891 453 L HN 0.136 nan 8.230 nan 0.000 0.431 454 L N -0.588 120.655 121.223 0.034 0.000 2.179 454 L HA -0.093 4.249 4.340 0.003 0.000 0.208 454 L C 2.203 179.046 176.870 -0.045 0.000 1.096 454 L CA 1.314 56.174 54.840 0.034 0.000 0.779 454 L CB -0.515 41.545 42.059 0.002 0.000 0.922 454 L HN 0.442 nan 8.230 nan 0.000 0.443 455 N N -0.789 117.865 118.700 -0.077 0.000 2.336 455 N HA -0.099 4.643 4.740 0.003 0.000 0.177 455 N C 1.829 177.212 175.510 -0.211 0.000 1.018 455 N CA 0.926 53.878 53.050 -0.165 0.000 0.878 455 N CB 0.214 38.627 38.487 -0.122 0.000 0.997 455 N HN -0.034 nan 8.380 nan 0.000 0.433 456 S N -1.268 114.354 115.700 -0.131 0.000 2.399 456 S HA 0.017 4.489 4.470 0.003 0.000 0.231 456 S C 1.523 176.019 174.600 -0.174 0.000 1.022 456 S CA 1.209 59.327 58.200 -0.136 0.000 0.983 456 S CB -0.331 62.817 63.200 -0.086 0.000 0.803 456 S HN 0.594 nan 8.310 nan 0.000 0.480 457 G N -0.096 108.588 108.800 -0.194 0.000 3.324 457 G HA2 0.184 4.146 3.960 0.003 0.000 0.251 457 G HA3 0.184 4.146 3.960 0.003 0.000 0.251 457 G C 0.916 175.578 174.900 -0.396 0.000 1.072 457 G CA -0.110 44.850 45.100 -0.234 0.000 0.787 457 G HN 0.346 nan 8.290 nan 0.000 0.537 458 V N -0.071 119.585 119.914 -0.431 0.000 2.913 458 V HA -0.021 4.101 4.120 0.003 0.000 0.260 458 V C 1.483 177.469 176.094 -0.181 0.000 1.098 458 V CA 1.118 63.127 62.300 -0.484 0.000 1.121 458 V CB -0.432 31.224 31.823 -0.279 0.000 0.714 458 V HN 0.454 nan 8.190 nan 0.000 0.487 459 Y N 0.323 120.531 120.300 -0.154 0.000 2.457 459 Y HA 0.260 4.812 4.550 0.003 0.000 0.263 459 Y C 2.064 177.946 175.900 -0.030 0.000 1.164 459 Y CA 0.406 58.487 58.100 -0.032 0.000 1.274 459 Y CB -0.569 37.904 38.460 0.022 0.000 1.097 459 Y HN 0.496 nan 8.280 nan 0.000 0.523 460 T N -3.834 110.749 114.554 0.049 0.000 3.129 460 T HA 0.259 4.611 4.350 0.003 0.000 0.267 460 T C 0.080 174.788 174.700 0.013 0.000 1.018 460 T CA -0.274 61.888 62.100 0.104 0.000 0.903 460 T CB -1.032 67.944 68.868 0.181 0.000 1.067 460 T HN -0.080 nan 8.240 nan 0.000 0.549 461 F N 1.800 121.747 119.950 -0.004 0.000 2.578 461 F HA 0.267 4.797 4.527 0.004 0.000 0.376 461 F C 1.338 177.124 175.800 -0.024 0.000 1.085 461 F CA -0.858 57.041 58.000 -0.169 0.000 1.260 461 F CB 0.565 39.506 39.000 -0.099 0.000 1.095 461 F HN 0.017 nan 8.300 nan 0.000 0.573 462 L N 2.152 123.472 121.223 0.162 0.000 2.653 462 L HA 0.141 4.483 4.340 0.003 0.000 0.232 462 L C 0.585 177.509 176.870 0.090 0.000 1.169 462 L CA 0.151 55.057 54.840 0.110 0.000 0.951 462 L CB -0.463 41.648 42.059 0.088 0.000 1.181 462 L HN 0.458 nan 8.230 nan 0.000 0.460 463 S N -0.977 114.790 115.700 0.112 0.000 2.472 463 S HA 0.473 4.945 4.470 0.003 0.000 0.303 463 S C 0.667 175.306 174.600 0.065 0.000 1.099 463 S CA -0.412 57.827 58.200 0.066 0.000 1.077 463 S CB 1.620 64.843 63.200 0.037 0.000 1.031 463 S HN 0.120 nan 8.310 nan 0.000 0.487 464 S N 1.717 117.436 115.700 0.032 0.000 2.900 464 S HA 0.138 4.610 4.470 0.003 0.000 0.253 464 S C 0.409 175.012 174.600 0.006 0.000 1.029 464 S CA -0.407 57.808 58.200 0.025 0.000 1.096 464 S CB 0.384 63.598 63.200 0.023 0.000 1.067 464 S HN 0.934 nan 8.310 nan 0.000 0.610 465 T N 0.746 115.295 114.554 -0.008 0.000 2.855 465 T HA 0.178 4.530 4.350 0.003 0.000 0.322 465 T C 1.286 175.975 174.700 -0.019 0.000 1.088 465 T CA -0.349 61.739 62.100 -0.021 0.000 1.104 465 T CB 0.359 69.203 68.868 -0.039 0.000 0.996 465 T HN 0.020 nan 8.240 nan 0.000 0.549 466 L N 1.001 122.213 121.223 -0.019 0.000 2.012 466 L HA -0.029 4.313 4.340 0.003 0.000 0.210 466 L C 2.733 179.586 176.870 -0.028 0.000 1.073 466 L CA 2.003 56.833 54.840 -0.017 0.000 0.748 466 L CB -0.920 41.128 42.059 -0.017 0.000 0.891 466 L HN 0.900 nan 8.230 nan 0.000 0.431 467 K N -1.164 119.211 120.400 -0.043 0.000 2.044 467 K HA -0.238 4.084 4.320 0.003 0.000 0.210 467 K C 2.367 178.920 176.600 -0.079 0.000 1.049 467 K CA 1.759 58.010 56.287 -0.061 0.000 0.927 467 K CB -0.371 32.087 32.500 -0.071 0.000 0.713 467 K HN 0.457 nan 8.250 nan 0.000 0.443 468 S N 0.568 116.220 115.700 -0.081 0.000 2.370 468 S HA -0.109 4.363 4.470 0.003 0.000 0.226 468 S C 1.920 176.491 174.600 -0.048 0.000 1.033 468 S CA 1.148 59.283 58.200 -0.108 0.000 1.011 468 S CB -0.190 62.971 63.200 -0.065 0.000 0.852 468 S HN 0.323 nan 8.310 nan 0.000 0.457 469 L N 0.797 122.017 121.223 -0.006 0.000 2.141 469 L HA -0.005 4.337 4.340 0.003 0.000 0.209 469 L C 2.606 179.498 176.870 0.036 0.000 1.094 469 L CA 1.276 56.137 54.840 0.034 0.000 0.763 469 L CB -0.445 41.633 42.059 0.032 0.000 0.908 469 L HN 0.336 nan 8.230 nan 0.000 0.437 470 E N -0.274 119.929 120.200 0.005 0.000 2.106 470 E HA -0.181 4.171 4.350 0.003 0.000 0.192 470 E C 2.120 178.733 176.600 0.021 0.000 0.984 470 E CA 0.796 57.202 56.400 0.010 0.000 0.806 470 E CB 0.080 29.768 29.700 -0.021 0.000 0.750 470 E HN 0.432 nan 8.360 nan 0.000 0.458 471 E N 0.995 121.179 120.200 -0.027 0.000 2.051 471 E HA -0.171 4.181 4.350 0.003 0.000 0.192 471 E C 1.940 178.576 176.600 0.059 0.000 0.991 471 E CA 0.897 57.278 56.400 -0.033 0.000 0.799 471 E CB -0.080 29.499 29.700 -0.202 0.000 0.748 471 E HN 0.220 nan 8.360 nan 0.000 0.449 472 K N 0.703 121.149 120.400 0.077 0.000 2.097 472 K HA -0.167 4.155 4.320 0.003 0.000 0.206 472 K C 1.917 178.612 176.600 0.158 0.000 1.049 472 K CA 1.397 57.775 56.287 0.152 0.000 0.933 472 K CB -0.148 32.493 32.500 0.234 0.000 0.717 472 K HN 0.062 nan 8.250 nan 0.000 0.442 473 D N 0.356 120.852 120.400 0.159 0.000 2.117 473 D HA -0.205 4.437 4.640 0.003 0.000 0.197 473 D C 1.989 178.386 176.300 0.161 0.000 0.987 473 D CA 1.105 55.206 54.000 0.168 0.000 0.829 473 D CB 0.061 40.933 40.800 0.120 0.000 0.961 473 D HN 0.257 nan 8.370 nan 0.000 0.460 474 H N 0.256 119.351 119.070 0.041 0.000 2.321 474 H HA -0.096 4.462 4.556 0.003 0.000 0.300 474 H C 2.286 177.628 175.328 0.023 0.000 1.087 474 H CA 1.456 57.517 56.048 0.022 0.000 1.319 474 H CB -0.168 29.587 29.762 -0.011 0.000 1.379 474 H HN 0.238 nan 8.280 nan 0.000 0.501 475 I N 0.274 120.790 120.570 -0.091 0.000 2.208 475 I HA -0.315 3.857 4.170 0.003 0.000 0.245 475 I C 2.346 178.377 176.117 -0.143 0.000 1.097 475 I CA 1.652 62.848 61.300 -0.173 0.000 1.363 475 I CB -0.498 37.441 38.000 -0.102 0.000 1.051 475 I HN 0.368 nan 8.210 nan 0.000 0.413 476 H N -0.099 118.980 119.070 0.015 0.000 2.423 476 H HA -0.038 4.520 4.556 0.003 0.000 0.297 476 H C 2.415 177.735 175.328 -0.013 0.000 1.075 476 H CA 0.825 56.888 56.048 0.025 0.000 1.342 476 H CB 0.138 29.944 29.762 0.073 0.000 1.395 476 H HN 0.175 nan 8.280 nan 0.000 0.530 477 R N -0.078 120.462 120.500 0.066 0.000 2.092 477 R HA -0.087 4.255 4.340 0.003 0.000 0.231 477 R C 2.204 178.474 176.300 -0.050 0.000 1.119 477 R CA 1.074 57.181 56.100 0.011 0.000 0.970 477 R CB -0.128 30.180 30.300 0.013 0.000 0.864 477 R HN 0.165 nan 8.270 nan 0.000 0.440 478 V N 1.513 121.336 119.914 -0.152 0.000 2.358 478 V HA -0.218 3.904 4.120 0.003 0.000 0.246 478 V C 2.308 178.362 176.094 -0.066 0.000 1.047 478 V CA 1.533 63.745 62.300 -0.146 0.000 1.035 478 V CB -0.354 31.318 31.823 -0.251 0.000 0.658 478 V HN 0.279 nan 8.190 nan 0.000 0.452 479 L N -0.193 121.007 121.223 -0.038 0.000 2.079 479 L HA -0.213 4.129 4.340 0.003 0.000 0.210 479 L C 2.324 179.207 176.870 0.021 0.000 1.081 479 L CA 1.578 56.421 54.840 0.005 0.000 0.752 479 L CB -0.678 41.412 42.059 0.052 0.000 0.896 479 L HN 0.343 nan 8.230 nan 0.000 0.433 480 D N -0.275 120.143 120.400 0.030 0.000 2.178 480 D HA -0.189 4.453 4.640 0.003 0.000 0.201 480 D C 2.107 178.414 176.300 0.010 0.000 0.980 480 D CA 0.967 54.983 54.000 0.026 0.000 0.842 480 D CB 0.000 40.817 40.800 0.029 0.000 0.948 480 D HN 0.063 nan 8.370 nan 0.000 0.472 481 K N 0.916 121.314 120.400 -0.004 0.000 2.103 481 K HA 0.017 4.339 4.320 0.003 0.000 0.204 481 K C 1.935 178.528 176.600 -0.012 0.000 1.052 481 K CA 0.716 56.996 56.287 -0.012 0.000 0.945 481 K CB -0.462 32.024 32.500 -0.024 0.000 0.722 481 K HN 0.135 nan 8.250 nan 0.000 0.443 482 I N 0.391 120.952 120.570 -0.015 0.000 2.394 482 I HA -0.237 3.935 4.170 0.003 0.000 0.251 482 I C 1.782 177.900 176.117 0.001 0.000 1.136 482 I CA 1.322 62.613 61.300 -0.015 0.000 1.425 482 I CB -0.455 37.530 38.000 -0.024 0.000 1.079 482 I HN 0.159 nan 8.210 nan 0.000 0.425 483 T N 0.297 114.858 114.554 0.010 0.000 2.684 483 T HA -0.190 4.162 4.350 0.003 0.000 0.267 483 T C 1.505 176.223 174.700 0.029 0.000 1.036 483 T CA 1.691 63.805 62.100 0.023 0.000 1.148 483 T CB -0.338 68.547 68.868 0.028 0.000 0.863 483 T HN 0.316 nan 8.240 nan 0.000 0.436 484 D N 0.857 121.272 120.400 0.025 0.000 2.182 484 D HA -0.073 4.569 4.640 0.003 0.000 0.201 484 D C 2.264 178.596 176.300 0.054 0.000 0.986 484 D CA 1.191 55.212 54.000 0.035 0.000 0.847 484 D CB -0.574 40.237 40.800 0.019 0.000 0.942 484 D HN 0.361 nan 8.370 nan 0.000 0.467 485 T N 0.938 115.511 114.554 0.032 0.000 2.812 485 T HA -0.020 4.332 4.350 0.003 0.000 0.264 485 T C 2.254 177.003 174.700 0.081 0.000 1.042 485 T CA 0.314 62.441 62.100 0.044 0.000 1.140 485 T CB -0.214 68.654 68.868 -0.001 0.000 0.870 485 T HN 0.111 nan 8.240 nan 0.000 0.445 486 L N 0.583 121.833 121.223 0.045 0.000 1.989 486 L HA -0.118 4.224 4.340 0.003 0.000 0.211 486 L C 2.505 179.406 176.870 0.052 0.000 1.071 486 L CA 1.047 55.909 54.840 0.037 0.000 0.749 486 L CB -0.534 41.538 42.059 0.020 0.000 0.890 486 L HN 0.228 nan 8.230 nan 0.000 0.431 487 I N -0.489 120.118 120.570 0.061 0.000 2.208 487 I HA -0.338 3.834 4.170 0.003 0.000 0.245 487 I C 2.504 178.661 176.117 0.067 0.000 1.097 487 I CA 1.748 63.083 61.300 0.059 0.000 1.363 487 I CB -1.337 36.701 38.000 0.063 0.000 1.051 487 I HN 0.399 nan 8.210 nan 0.000 0.413 488 H N 1.077 120.151 119.070 0.008 0.000 2.353 488 H HA -0.174 4.385 4.556 0.005 0.000 0.298 488 H C 2.264 177.595 175.328 0.005 0.000 1.103 488 H CA 1.868 57.920 56.048 0.006 0.000 1.293 488 H CB -0.213 29.551 29.762 0.003 0.000 1.372 488 H HN 0.231 nan 8.280 nan 0.000 0.501 489 L N -0.446 120.798 121.223 0.035 0.000 2.012 489 L HA -0.239 4.103 4.340 0.003 0.000 0.210 489 L C 2.665 179.489 176.870 -0.076 0.000 1.073 489 L CA 1.881 56.705 54.840 -0.027 0.000 0.748 489 L CB -0.369 41.710 42.059 0.034 0.000 0.891 489 L HN 0.449 nan 8.230 nan 0.000 0.431 490 M N -1.019 118.556 119.600 -0.043 0.000 2.175 490 M HA -0.129 4.353 4.480 0.003 0.000 0.264 490 M C 2.488 178.753 176.300 -0.059 0.000 1.063 490 M CA 1.644 56.922 55.300 -0.037 0.000 1.119 490 M CB -0.604 31.988 32.600 -0.013 0.000 1.377 490 M HN 0.280 nan 8.290 nan 0.000 0.415 491 A N 0.751 123.522 122.820 -0.083 0.000 1.873 491 A HA -0.161 4.161 4.320 0.003 0.000 0.215 491 A C 2.226 179.740 177.584 -0.117 0.000 1.186 491 A CA 1.714 53.701 52.037 -0.084 0.000 0.616 491 A CB -0.621 18.334 19.000 -0.075 0.000 0.823 491 A HN 0.406 nan 8.150 nan 0.000 0.442 492 K N -0.433 119.840 120.400 -0.212 0.000 2.074 492 K HA -0.157 4.165 4.320 0.003 0.000 0.209 492 K C 1.951 178.492 176.600 -0.098 0.000 1.048 492 K CA 1.268 57.440 56.287 -0.192 0.000 0.926 492 K CB -0.292 32.034 32.500 -0.290 0.000 0.713 492 K HN 0.426 nan 8.250 nan 0.000 0.444 493 A N -0.209 122.564 122.820 -0.079 0.000 2.248 493 A HA 0.065 4.387 4.320 0.003 0.000 0.210 493 A C 1.272 178.836 177.584 -0.033 0.000 1.174 493 A CA 1.253 53.264 52.037 -0.043 0.000 0.750 493 A CB -0.401 18.581 19.000 -0.031 0.000 0.780 493 A HN 0.562 nan 8.150 nan 0.000 0.478 494 G N -1.808 106.969 108.800 -0.038 0.000 2.144 494 G HA2 -0.175 3.787 3.960 0.003 0.000 0.218 494 G HA3 -0.175 3.787 3.960 0.003 0.000 0.218 494 G C 0.034 174.922 174.900 -0.021 0.000 0.988 494 G CA 0.096 45.180 45.100 -0.026 0.000 0.659 494 G HN 0.385 nan 8.290 nan 0.000 0.522 495 L N 1.956 123.165 121.223 -0.023 0.000 2.395 495 L HA 0.451 4.793 4.340 0.003 0.000 0.269 495 L C 1.714 178.577 176.870 -0.010 0.000 1.133 495 L CA 0.011 54.841 54.840 -0.017 0.000 0.812 495 L CB 0.790 42.837 42.059 -0.019 0.000 1.125 495 L HN 0.430 nan 8.230 nan 0.000 0.452 496 T N -0.842 113.707 114.554 -0.007 0.000 2.802 496 T HA 0.043 4.395 4.350 0.003 0.000 0.305 496 T C 1.111 175.824 174.700 0.021 0.000 1.053 496 T CA -0.681 61.423 62.100 0.005 0.000 1.058 496 T CB 0.952 69.824 68.868 0.006 0.000 0.988 496 T HN 0.419 nan 8.240 nan 0.000 0.539 497 L N 0.891 122.140 121.223 0.044 0.000 1.990 497 L HA -0.126 4.216 4.340 0.003 0.000 0.213 497 L C 3.016 179.981 176.870 0.158 0.000 1.072 497 L CA 2.151 57.044 54.840 0.087 0.000 0.755 497 L CB -1.261 40.847 42.059 0.082 0.000 0.889 497 L HN 0.986 nan 8.230 nan 0.000 0.432 498 Q N -1.177 118.701 119.800 0.130 0.000 2.096 498 Q HA -0.279 4.063 4.340 0.003 0.000 0.204 498 Q C 2.148 178.009 176.000 -0.232 0.000 0.982 498 Q CA 2.067 57.910 55.803 0.067 0.000 0.850 498 Q CB -0.123 28.651 28.738 0.061 0.000 0.901 498 Q HN 0.652 nan 8.270 nan 0.000 0.422 499 Q N -0.338 119.400 119.800 -0.104 0.000 2.224 499 Q HA -0.189 4.153 4.340 0.003 0.000 0.203 499 Q C 2.065 178.002 176.000 -0.105 0.000 0.970 499 Q CA 1.323 57.056 55.803 -0.116 0.000 0.865 499 Q CB 0.078 28.783 28.738 -0.056 0.000 0.922 499 Q HN 0.501 nan 8.270 nan 0.000 0.445 500 Q N -0.321 119.453 119.800 -0.042 0.000 2.046 500 Q HA -0.176 4.166 4.340 0.003 0.000 0.200 500 Q C 2.189 178.202 176.000 0.021 0.000 0.975 500 Q CA 1.465 57.270 55.803 0.005 0.000 0.836 500 Q CB -0.162 28.604 28.738 0.045 0.000 0.896 500 Q HN 0.673 nan 8.270 nan 0.000 0.428 501 H N 0.045 119.123 119.070 0.013 0.000 2.389 501 H HA -0.047 4.511 4.556 0.003 0.000 0.299 501 H C 1.567 176.907 175.328 0.020 0.000 1.081 501 H CA 1.195 57.253 56.048 0.017 0.000 1.345 501 H CB -0.103 29.668 29.762 0.015 0.000 1.393 501 H HN 0.307 nan 8.280 nan 0.000 0.520 502 Q N 0.704 120.279 119.800 -0.375 0.000 2.061 502 Q HA -0.126 4.216 4.340 0.003 0.000 0.204 502 Q C 2.640 178.599 176.000 -0.069 0.000 0.984 502 Q CA 1.579 57.253 55.803 -0.215 0.000 0.846 502 Q CB -0.032 28.561 28.738 -0.240 0.000 0.902 502 Q HN 0.437 nan 8.270 nan 0.000 0.421 503 R N 0.437 120.906 120.500 -0.052 0.000 2.115 503 R HA -0.118 4.224 4.340 0.003 0.000 0.226 503 R C 2.251 178.564 176.300 0.021 0.000 1.100 503 R CA 0.584 56.680 56.100 -0.006 0.000 0.980 503 R CB -0.136 30.160 30.300 -0.006 0.000 0.875 503 R HN 0.213 nan 8.270 nan 0.000 0.445 504 L N 0.708 121.948 121.223 0.029 0.000 2.042 504 L HA -0.092 4.250 4.340 0.003 0.000 0.210 504 L C 2.218 179.121 176.870 0.055 0.000 1.076 504 L CA 2.244 57.112 54.840 0.046 0.000 0.749 504 L CB -0.591 41.504 42.059 0.061 0.000 0.893 504 L HN 0.207 nan 8.230 nan 0.000 0.432 505 A N -1.096 121.759 122.820 0.058 0.000 1.930 505 A HA -0.243 4.079 4.320 0.003 0.000 0.217 505 A C 2.180 179.803 177.584 0.065 0.000 1.175 505 A CA 1.746 53.821 52.037 0.064 0.000 0.627 505 A CB -0.589 18.451 19.000 0.068 0.000 0.815 505 A HN 0.663 nan 8.150 nan 0.000 0.443 506 Q N -0.278 119.556 119.800 0.057 0.000 2.084 506 Q HA -0.098 4.244 4.340 0.003 0.000 0.202 506 Q C 2.051 178.116 176.000 0.108 0.000 0.978 506 Q CA 1.576 57.423 55.803 0.073 0.000 0.844 506 Q CB -0.366 28.407 28.738 0.059 0.000 0.898 506 Q HN 0.682 nan 8.270 nan 0.000 0.426 507 L N 0.022 121.305 121.223 0.100 0.000 2.017 507 L HA -0.190 4.152 4.340 0.003 0.000 0.208 507 L C 2.222 179.169 176.870 0.130 0.000 1.073 507 L CA 1.003 55.918 54.840 0.125 0.000 0.745 507 L CB -0.393 41.709 42.059 0.071 0.000 0.894 507 L HN 0.265 nan 8.230 nan 0.000 0.432 508 L N -0.672 120.607 121.223 0.093 0.000 2.217 508 L HA -0.166 4.176 4.340 0.003 0.000 0.211 508 L C 2.425 179.352 176.870 0.094 0.000 1.107 508 L CA 0.686 55.577 54.840 0.084 0.000 0.783 508 L CB -0.321 41.776 42.059 0.062 0.000 0.919 508 L HN 0.288 nan 8.230 nan 0.000 0.442 509 L N -0.341 120.944 121.223 0.104 0.000 2.201 509 L HA -0.192 4.150 4.340 0.003 0.000 0.212 509 L C 2.425 179.412 176.870 0.194 0.000 1.105 509 L CA 1.129 56.037 54.840 0.113 0.000 0.775 509 L CB -0.320 41.807 42.059 0.114 0.000 0.913 509 L HN 0.258 nan 8.230 nan 0.000 0.440 510 I N -0.145 120.563 120.570 0.230 0.000 2.361 510 I HA -0.318 3.854 4.170 0.003 0.000 0.251 510 I C 2.349 178.602 176.117 0.227 0.000 1.133 510 I CA 1.163 62.630 61.300 0.279 0.000 1.413 510 I CB -0.189 37.966 38.000 0.258 0.000 1.073 510 I HN 0.242 nan 8.210 nan 0.000 0.424 511 L N -0.263 121.056 121.223 0.161 0.000 2.131 511 L HA -0.217 4.125 4.340 0.003 0.000 0.210 511 L C 2.703 179.605 176.870 0.053 0.000 1.092 511 L CA 1.400 56.303 54.840 0.104 0.000 0.759 511 L CB -0.744 41.358 42.059 0.071 0.000 0.903 511 L HN 0.305 nan 8.230 nan 0.000 0.435 512 S N -0.520 115.186 115.700 0.011 0.000 2.382 512 S HA -0.222 4.250 4.470 0.003 0.000 0.228 512 S C 1.827 176.350 174.600 -0.130 0.000 1.027 512 S CA 1.361 59.507 58.200 -0.090 0.000 0.991 512 S CB -0.243 62.853 63.200 -0.173 0.000 0.823 512 S HN 0.535 nan 8.310 nan 0.000 0.469 513 H N 0.417 119.500 119.070 0.021 0.000 2.389 513 H HA 0.158 4.716 4.556 0.003 0.000 0.299 513 H C 2.003 177.361 175.328 0.050 0.000 1.081 513 H CA 1.782 57.847 56.048 0.028 0.000 1.345 513 H CB -0.156 29.594 29.762 -0.020 0.000 1.393 513 H HN 0.372 nan 8.280 nan 0.000 0.520 514 I N 0.109 120.759 120.570 0.134 0.000 2.315 514 I HA -0.206 3.966 4.170 0.003 0.000 0.248 514 I C 2.542 178.678 176.117 0.033 0.000 1.117 514 I CA 0.851 62.193 61.300 0.070 0.000 1.404 514 I CB -0.035 38.007 38.000 0.070 0.000 1.071 514 I HN 0.099 nan 8.210 nan 0.000 0.419 515 R N 0.512 121.029 120.500 0.028 0.000 2.083 515 R HA -0.268 4.074 4.340 0.003 0.000 0.237 515 R C 2.371 178.679 176.300 0.013 0.000 1.137 515 R CA 1.917 58.016 56.100 -0.003 0.000 0.951 515 R CB -0.680 29.618 30.300 -0.004 0.000 0.851 515 R HN 0.375 nan 8.270 nan 0.000 0.434 516 H N -0.226 118.818 119.070 -0.044 0.000 2.319 516 H HA -0.102 4.456 4.556 0.003 0.000 0.299 516 H C 1.842 177.158 175.328 -0.021 0.000 1.092 516 H CA 2.740 58.769 56.048 -0.033 0.000 1.302 516 H CB -0.125 29.620 29.762 -0.028 0.000 1.373 516 H HN 0.209 nan 8.280 nan 0.000 0.497 517 M N -1.029 118.570 119.600 -0.001 0.000 2.117 517 M HA -0.191 4.291 4.480 0.003 0.000 0.262 517 M C 2.667 178.903 176.300 -0.108 0.000 1.065 517 M CA 1.700 56.965 55.300 -0.058 0.000 1.114 517 M CB -0.353 32.251 32.600 0.006 0.000 1.361 517 M HN 0.317 nan 8.290 nan 0.000 0.408 518 S N 0.867 116.498 115.700 -0.115 0.000 2.359 518 S HA -0.176 4.296 4.470 0.003 0.000 0.224 518 S C 1.686 176.168 174.600 -0.196 0.000 1.035 518 S CA 1.769 59.858 58.200 -0.184 0.000 1.018 518 S CB -0.337 62.735 63.200 -0.213 0.000 0.876 518 S HN 0.436 nan 8.310 nan 0.000 0.448 519 N N 1.462 120.059 118.700 -0.171 0.000 2.069 519 N HA -0.058 4.684 4.740 0.003 0.000 0.191 519 N C 1.725 177.123 175.510 -0.186 0.000 1.031 519 N CA 1.124 54.075 53.050 -0.165 0.000 0.852 519 N CB -0.399 38.007 38.487 -0.135 0.000 1.018 519 N HN 0.378 nan 8.380 nan 0.000 0.423 520 K N 0.405 120.671 120.400 -0.223 0.000 2.097 520 K HA -0.010 4.312 4.320 0.003 0.000 0.206 520 K C 1.995 178.561 176.600 -0.056 0.000 1.049 520 K CA 1.023 57.206 56.287 -0.173 0.000 0.933 520 K CB -0.800 31.584 32.500 -0.193 0.000 0.717 520 K HN 0.291 nan 8.250 nan 0.000 0.442 521 G N 0.663 109.428 108.800 -0.058 0.000 2.421 521 G HA2 -0.167 3.795 3.960 0.003 0.000 0.217 521 G HA3 -0.167 3.795 3.960 0.003 0.000 0.217 521 G C 1.521 176.357 174.900 -0.106 0.000 1.143 521 G CA 0.165 45.263 45.100 -0.005 0.000 0.784 521 G HN 0.116 nan 8.290 nan 0.000 0.541 522 M N 0.448 119.917 119.600 -0.218 0.000 2.296 522 M HA 0.018 4.500 4.480 0.003 0.000 0.265 522 M C 2.240 178.305 176.300 -0.391 0.000 1.064 522 M CA 0.828 55.899 55.300 -0.381 0.000 1.109 522 M CB -0.650 31.762 32.600 -0.313 0.000 1.396 522 M HN 0.342 nan 8.290 nan 0.000 0.430 523 E N -0.214 119.838 120.200 -0.247 0.000 2.058 523 E HA -0.209 4.143 4.350 0.003 0.000 0.194 523 E C 1.851 178.301 176.600 -0.250 0.000 0.997 523 E CA 1.109 57.361 56.400 -0.246 0.000 0.801 523 E CB -0.072 29.433 29.700 -0.324 0.000 0.746 523 E HN 0.605 nan 8.360 nan 0.000 0.450 524 H N -0.134 118.875 119.070 -0.102 0.000 2.529 524 H HA 0.022 4.580 4.556 0.003 0.000 0.277 524 H C 2.223 177.512 175.328 -0.065 0.000 0.999 524 H CA 0.411 56.422 56.048 -0.063 0.000 1.256 524 H CB 0.216 29.946 29.762 -0.053 0.000 1.402 524 H HN 0.179 nan 8.280 nan 0.000 0.566 525 L N 0.068 121.250 121.223 -0.068 0.000 2.044 525 L HA -0.134 4.208 4.340 0.003 0.000 0.205 525 L C 0.883 177.792 176.870 0.064 0.000 1.075 525 L CA 1.134 55.908 54.840 -0.110 0.000 0.747 525 L CB -0.186 41.615 42.059 -0.430 0.000 0.903 525 L HN 0.283 nan 8.230 nan 0.000 0.435 526 Y N -0.935 119.409 120.300 0.074 0.000 2.881 526 Y HA 0.058 4.609 4.550 0.003 0.000 0.369 526 Y C 1.313 177.236 175.900 0.039 0.000 1.066 526 Y CA -0.626 57.509 58.100 0.059 0.000 1.616 526 Y CB 0.055 38.548 38.460 0.056 0.000 1.436 526 Y HN 0.223 nan 8.280 nan 0.000 0.505 527 S N -1.746 114.061 115.700 0.178 0.000 3.984 527 S HA 0.152 4.624 4.470 0.003 0.000 0.221 527 S C 0.325 174.986 174.600 0.101 0.000 1.149 527 S CA -0.473 57.794 58.200 0.112 0.000 0.950 527 S CB 0.298 63.544 63.200 0.077 0.000 1.216 527 S HN 0.082 nan 8.310 nan 0.000 0.547 528 M N 3.106 122.766 119.600 0.099 0.000 2.251 528 M HA 0.196 4.678 4.480 0.003 0.000 0.343 528 M C 1.034 177.386 176.300 0.087 0.000 1.245 528 M CA 0.244 55.590 55.300 0.078 0.000 1.061 528 M CB 0.068 32.709 32.600 0.068 0.000 1.723 528 M HN 0.408 nan 8.290 nan 0.000 0.449 529 K N 1.717 122.154 120.400 0.061 0.000 2.609 529 K HA -0.297 4.025 4.320 0.003 0.000 0.183 529 K C 0.744 177.388 176.600 0.074 0.000 0.667 529 K CA 1.981 58.300 56.287 0.053 0.000 0.842 529 K CB -0.145 32.373 32.500 0.030 0.000 0.257 529 K HN 0.926 nan 8.250 nan 0.000 1.065 530 C N -2.231 117.104 119.300 0.059 0.000 0.168 530 C HA -0.213 4.249 4.460 0.003 0.000 0.017 530 C C -0.664 174.361 174.990 0.057 0.000 0.171 530 C CA 0.466 59.525 59.018 0.067 0.000 0.499 530 C CB -1.574 26.234 27.740 0.112 0.000 3.212 530 C HN 0.923 nan 8.230 nan 0.000 1.118 531 K N 1.652 122.091 120.400 0.065 0.000 2.316 531 K HA 0.608 4.930 4.320 0.003 0.000 0.267 531 K C -0.143 176.491 176.600 0.057 0.000 1.025 531 K CA 0.374 56.684 56.287 0.037 0.000 0.896 531 K CB 0.513 33.013 32.500 0.000 0.000 1.124 531 K HN 0.607 nan 8.250 nan 0.000 0.451 532 N N 2.310 121.027 118.700 0.029 0.000 2.008 532 N HA 0.069 4.811 4.740 0.003 0.000 0.228 532 N C -1.080 174.414 175.510 -0.026 0.000 1.375 532 N CA -0.193 52.855 53.050 -0.002 0.000 0.856 532 N CB 1.081 39.579 38.487 0.019 0.000 1.096 532 N HN 0.416 nan 8.380 nan 0.000 0.489 533 V N 0.505 120.412 119.914 -0.012 0.000 2.481 533 V HA 0.590 4.712 4.120 0.003 0.000 0.286 533 V C 0.307 176.394 176.094 -0.013 0.000 1.042 533 V CA -0.981 61.311 62.300 -0.012 0.000 0.928 533 V CB 1.113 32.933 31.823 -0.004 0.000 0.986 533 V HN -0.074 nan 8.190 nan 0.000 0.462 534 V N 4.167 124.075 119.914 -0.010 0.000 3.457 534 V HA -0.109 4.013 4.120 0.003 0.000 0.472 534 V C -1.814 174.278 176.094 -0.003 0.000 0.682 534 V CA -0.252 62.046 62.300 -0.003 0.000 1.992 534 V CB -1.513 30.308 31.823 -0.003 0.000 2.437 534 V HN 1.095 nan 8.190 nan 0.000 0.499 535 P HA 0.112 nan 4.420 nan 0.000 0.264 535 P C 0.849 178.173 177.300 0.040 0.000 1.183 535 P CA -0.180 62.931 63.100 0.019 0.000 0.763 535 P CB 0.939 32.667 31.700 0.047 0.000 0.807 536 L N 4.177 125.413 121.223 0.020 0.000 2.081 536 L HA -0.229 4.113 4.340 0.003 0.000 0.212 536 L C 2.293 179.196 176.870 0.055 0.000 1.080 536 L CA 1.812 56.651 54.840 -0.003 0.000 0.754 536 L CB -1.734 40.314 42.059 -0.018 0.000 0.893 536 L HN 0.375 nan 8.230 nan 0.000 0.433 537 Y N 0.648 120.953 120.300 0.009 0.000 2.151 537 Y HA -0.293 4.259 4.550 0.004 0.000 0.284 537 Y C 2.177 178.095 175.900 0.029 0.000 1.166 537 Y CA 2.303 60.426 58.100 0.039 0.000 1.163 537 Y CB -0.202 38.297 38.460 0.065 0.000 0.974 537 Y HN 0.402 nan 8.280 nan 0.000 0.511 538 D N -0.369 120.154 120.400 0.205 0.000 2.234 538 D HA -0.116 4.526 4.640 0.003 0.000 0.205 538 D C 2.084 178.392 176.300 0.014 0.000 0.962 538 D CA 0.779 54.852 54.000 0.122 0.000 0.855 538 D CB -0.507 40.370 40.800 0.128 0.000 0.951 538 D HN 0.386 nan 8.370 nan 0.000 0.500 539 L N 0.720 121.939 121.223 -0.007 0.000 2.056 539 L HA -0.078 4.264 4.340 0.003 0.000 0.207 539 L C 2.091 178.920 176.870 -0.068 0.000 1.078 539 L CA 1.305 56.121 54.840 -0.041 0.000 0.749 539 L CB -0.446 41.579 42.059 -0.057 0.000 0.901 539 L HN -0.045 nan 8.230 nan 0.000 0.433 540 L N -1.366 119.800 121.223 -0.096 0.000 2.046 540 L HA -0.218 4.124 4.340 0.003 0.000 0.208 540 L C 2.491 179.287 176.870 -0.123 0.000 1.077 540 L CA 1.004 55.776 54.840 -0.113 0.000 0.747 540 L CB -0.679 41.292 42.059 -0.145 0.000 0.896 540 L HN 0.332 nan 8.230 nan 0.000 0.432 541 L N -0.271 120.852 121.223 -0.167 0.000 2.083 541 L HA -0.195 4.147 4.340 0.003 0.000 0.209 541 L C 2.568 179.399 176.870 -0.065 0.000 1.083 541 L CA 1.753 56.515 54.840 -0.129 0.000 0.752 541 L CB -0.504 41.496 42.059 -0.098 0.000 0.899 541 L HN 0.194 nan 8.230 nan 0.000 0.433 542 E N -0.950 119.219 120.200 -0.051 0.000 2.106 542 E HA -0.201 4.151 4.350 0.003 0.000 0.192 542 E C 2.179 178.741 176.600 -0.064 0.000 0.984 542 E CA 1.495 57.867 56.400 -0.046 0.000 0.806 542 E CB -0.105 29.573 29.700 -0.035 0.000 0.750 542 E HN 0.563 nan 8.360 nan 0.000 0.458 543 M N 0.142 119.704 119.600 -0.063 0.000 2.132 543 M HA -0.123 4.359 4.480 0.003 0.000 0.263 543 M C 2.383 178.650 176.300 -0.054 0.000 1.065 543 M CA 1.156 56.418 55.300 -0.064 0.000 1.122 543 M CB -0.188 32.380 32.600 -0.053 0.000 1.365 543 M HN 0.075 nan 8.290 nan 0.000 0.411 544 L N -0.518 120.680 121.223 -0.041 0.000 2.072 544 L HA -0.129 4.213 4.340 0.003 0.000 0.205 544 L C 1.143 177.991 176.870 -0.036 0.000 1.079 544 L CA 0.561 55.389 54.840 -0.020 0.000 0.752 544 L CB -0.496 41.558 42.059 -0.010 0.000 0.906 544 L HN 0.175 nan 8.230 nan 0.000 0.436 545 D N 1.480 121.852 120.400 -0.046 0.000 2.745 545 D HA 0.138 4.780 4.640 0.003 0.000 0.229 545 D C 0.186 176.449 176.300 -0.062 0.000 1.088 545 D CA -0.017 53.959 54.000 -0.040 0.000 1.054 545 D CB -0.074 40.710 40.800 -0.026 0.000 1.132 545 D HN 0.153 nan 8.370 nan 0.000 0.464 546 A N 2.878 125.653 122.820 -0.075 0.000 2.371 546 A HA 0.322 4.644 4.320 0.003 0.000 0.257 546 A C 0.636 178.174 177.584 -0.077 0.000 1.089 546 A CA -0.532 51.423 52.037 -0.137 0.000 0.794 546 A CB 0.195 19.121 19.000 -0.123 0.000 1.029 546 A HN 0.705 nan 8.150 nan 0.000 0.488 547 H N 0.278 119.294 119.070 -0.091 0.000 2.509 547 H HA 0.453 5.010 4.556 0.001 0.000 0.360 547 H C -0.223 175.061 175.328 -0.074 0.000 1.398 547 H CA -0.729 55.272 56.048 -0.078 0.000 1.429 547 H CB 0.716 30.426 29.762 -0.087 0.000 1.611 547 H HN 0.647 nan 8.280 nan 0.000 0.606 548 R N 0.207 120.819 120.500 0.185 0.000 2.543 548 R HA 0.176 4.518 4.340 0.003 0.000 0.323 548 R C 1.729 178.085 176.300 0.093 0.000 1.002 548 R CA -0.087 56.080 56.100 0.112 0.000 1.106 548 R CB 0.396 30.727 30.300 0.052 0.000 1.280 548 R HN 0.568 nan 8.270 nan 0.000 0.549 549 L N -0.172 121.076 121.223 0.042 0.000 2.141 549 L HA -0.072 4.270 4.340 0.003 0.000 0.209 549 L C 1.239 178.200 176.870 0.152 0.000 1.094 549 L CA 1.326 56.109 54.840 -0.094 0.000 0.763 549 L CB -0.404 41.300 42.059 -0.593 0.000 0.908 549 L HN 0.319 nan 8.230 nan 0.000 0.437 550 H N 0.325 119.479 119.070 0.141 0.000 2.708 550 H HA 0.337 4.894 4.556 0.001 0.000 0.309 550 H C 0.970 176.339 175.328 0.068 0.000 1.084 550 H CA -0.515 55.599 56.048 0.109 0.000 1.165 550 H CB 0.073 29.919 29.762 0.141 0.000 1.388 550 H HN 0.335 nan 8.280 nan 0.000 0.553 551 A N 0.000 122.914 122.820 0.157 0.000 2.254 551 A HA 0.000 4.322 4.320 0.003 0.000 0.244 551 A CA 0.000 52.092 52.037 0.092 0.000 0.836 551 A CB 0.000 19.037 19.000 0.062 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486