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 3mfe_1_X DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.729 174.700 0.048 0.000 1.109 302 T CA 0.000 62.129 62.100 0.049 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 2.675 123.276 120.570 0.052 0.000 2.498 303 I HA 0.676 4.846 4.170 -0.000 0.000 0.290 303 I C -0.122 176.040 176.117 0.074 0.000 1.032 303 I CA -0.993 60.342 61.300 0.059 0.000 1.073 303 I CB 1.933 39.965 38.000 0.053 0.000 1.251 303 I HN 0.556 nan 8.210 nan 0.000 0.426 304 V N 2.803 122.768 119.914 0.084 0.000 2.919 304 V HA 1.039 5.159 4.120 -0.000 0.000 0.316 304 V C -0.439 175.724 176.094 0.114 0.000 1.077 304 V CA -0.660 61.700 62.300 0.100 0.000 0.977 304 V CB 1.754 33.636 31.823 0.097 0.000 1.039 304 V HN 0.837 nan 8.190 nan 0.000 0.441 305 A N 3.816 126.716 122.820 0.133 0.000 2.459 305 A HA 0.895 5.215 4.320 -0.000 0.000 0.296 305 A C -1.140 176.547 177.584 0.172 0.000 1.039 305 A CA -0.507 51.619 52.037 0.148 0.000 0.698 305 A CB 1.506 20.589 19.000 0.138 0.000 1.261 305 A HN 2.169 nan 8.150 nan 0.000 0.405 306 L N -0.940 120.406 121.223 0.204 0.000 2.434 306 L HA 0.785 5.125 4.340 -0.000 0.000 0.260 306 L C -0.681 176.362 176.870 0.288 0.000 0.983 306 L CA -0.776 54.217 54.840 0.255 0.000 0.820 306 L CB 1.653 43.910 42.059 0.329 0.000 1.361 306 L HN 0.466 nan 8.230 nan 0.000 0.410 307 K N 1.796 122.370 120.400 0.290 0.000 2.172 307 K HA 0.557 4.877 4.320 -0.000 0.000 0.276 307 K C -1.334 175.472 176.600 0.345 0.000 1.013 307 K CA -0.452 55.969 56.287 0.223 0.000 0.913 307 K CB 1.106 33.692 32.500 0.144 0.000 1.055 307 K HN 0.719 nan 8.250 nan 0.000 0.461 308 Y N 0.055 120.456 120.300 0.169 0.000 2.633 308 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 308 Y C -2.866 173.087 175.900 0.087 0.000 1.045 308 Y CA -3.754 54.408 58.100 0.104 0.000 1.098 308 Y CB 0.343 38.850 38.460 0.079 0.000 1.296 308 Y HN 0.384 nan 8.280 nan 0.000 0.494 309 P HA 0.236 nan 4.420 nan 0.000 0.269 309 P C 0.506 177.867 177.300 0.103 0.000 1.252 309 P CA 1.865 65.035 63.100 0.116 0.000 0.780 309 P CB 0.635 32.411 31.700 0.126 0.000 0.829 310 G N 2.231 111.017 108.800 -0.024 0.000 2.176 310 G HA2 0.029 3.989 3.960 -0.000 0.000 0.232 310 G HA3 0.029 3.989 3.960 -0.000 0.000 0.232 310 G C 0.333 175.177 174.900 -0.092 0.000 0.986 310 G CA -0.325 44.796 45.100 0.034 0.000 0.643 310 G HN 0.931 nan 8.290 nan 0.000 0.522 311 G N -2.251 106.186 108.800 -0.605 0.000 2.428 311 G HA2 0.676 4.636 3.960 -0.000 0.000 0.305 311 G HA3 0.676 4.636 3.960 -0.000 0.000 0.305 311 G C -1.581 172.890 174.900 -0.715 0.000 1.260 311 G CA 0.400 45.098 45.100 -0.669 0.000 0.853 311 G HN 1.530 nan 8.290 nan 0.000 0.480 312 V N -0.989 118.753 119.914 -0.287 0.000 3.012 312 V HA 0.795 4.915 4.120 -0.000 0.000 0.307 312 V C -1.259 175.000 176.094 0.275 0.000 1.166 312 V CA -0.630 61.701 62.300 0.050 0.000 0.974 312 V CB 1.866 33.740 31.823 0.086 0.000 1.040 312 V HN 1.435 nan 8.190 nan 0.000 0.428 313 V N 7.404 127.505 119.914 0.313 0.000 2.656 313 V HA 0.760 4.880 4.120 -0.000 0.000 0.307 313 V C -0.716 175.490 176.094 0.188 0.000 1.051 313 V CA -0.514 61.941 62.300 0.258 0.000 0.893 313 V CB 1.856 33.826 31.823 0.245 0.000 0.999 313 V HN 1.004 nan 8.190 nan 0.000 0.426 314 M N 6.251 125.940 119.600 0.148 0.000 2.327 314 M HA 0.876 5.356 4.480 -0.000 0.000 0.298 314 M C -0.993 175.363 176.300 0.094 0.000 1.065 314 M CA -0.364 55.011 55.300 0.124 0.000 0.916 314 M CB 1.816 34.492 32.600 0.126 0.000 1.630 314 M HN 0.913 nan 8.290 nan 0.000 0.442 315 A N 2.978 125.848 122.820 0.085 0.000 2.515 315 A HA 0.976 5.296 4.320 -0.000 0.000 0.298 315 A C -0.894 176.724 177.584 0.056 0.000 1.059 315 A CA -0.483 51.593 52.037 0.065 0.000 0.698 315 A CB 1.910 20.953 19.000 0.071 0.000 1.289 315 A HN 0.948 nan 8.150 nan 0.000 0.404 316 G N 0.733 109.556 108.800 0.038 0.000 2.659 316 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 316 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 316 G C -1.031 173.886 174.900 0.028 0.000 1.369 316 G CA -0.284 44.835 45.100 0.031 0.000 0.937 316 G HN 0.904 nan 8.290 nan 0.000 0.485 317 D N -0.265 120.152 120.400 0.028 0.000 2.398 317 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 317 D C 0.196 176.500 176.300 0.007 0.000 1.227 317 D CA -0.506 53.507 54.000 0.021 0.000 0.980 317 D CB 1.392 42.202 40.800 0.017 0.000 1.106 317 D HN 0.250 nan 8.370 nan 0.000 0.493 318 R N -0.384 120.115 120.500 -0.002 0.000 2.397 318 R HA 0.120 4.460 4.340 -0.000 0.000 0.241 318 R C 0.847 177.141 176.300 -0.010 0.000 0.914 318 R CA -0.412 55.683 56.100 -0.008 0.000 1.071 318 R CB -0.185 30.105 30.300 -0.016 0.000 1.116 318 R HN 0.491 nan 8.270 nan 0.000 0.524 319 R N 1.075 121.568 120.500 -0.012 0.000 2.641 319 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 319 R C -0.554 175.744 176.300 -0.003 0.000 1.074 319 R CA 0.229 56.321 56.100 -0.012 0.000 1.133 319 R CB 0.770 31.059 30.300 -0.019 0.000 1.029 319 R HN -0.068 nan 8.270 nan 0.000 0.488 320 S N 1.293 116.991 115.700 -0.003 0.000 2.541 320 S HA 0.537 5.007 4.470 -0.000 0.000 0.280 320 S C -1.451 173.148 174.600 -0.002 0.000 1.112 320 S CA -0.533 57.668 58.200 0.002 0.000 0.925 320 S CB 1.622 64.826 63.200 0.006 0.000 1.067 320 S HN 0.751 nan 8.310 nan 0.000 0.479 321 T N 1.616 116.170 114.554 0.000 0.000 2.909 321 T HA 0.607 4.957 4.350 -0.000 0.000 0.299 321 T C -1.264 173.436 174.700 0.000 0.000 1.073 321 T CA -0.828 61.271 62.100 -0.002 0.000 0.999 321 T CB 1.611 70.478 68.868 -0.003 0.000 1.098 321 T HN 0.564 nan 8.240 nan 0.000 0.477 322 Q N 1.314 121.114 119.800 -0.001 0.000 2.357 322 Q HA 0.546 4.886 4.340 -0.000 0.000 0.266 322 Q C 0.984 176.983 176.000 -0.001 0.000 1.021 322 Q CA -0.053 55.750 55.803 -0.000 0.000 0.784 322 Q CB 1.414 30.152 28.738 -0.000 0.000 1.243 322 Q HN 1.291 nan 8.270 nan 0.000 0.465 323 G N 3.150 111.950 108.800 -0.000 0.000 2.622 323 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.307 323 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.307 323 G C 0.557 175.456 174.900 -0.002 0.000 1.226 323 G CA 0.371 45.471 45.100 -0.000 0.000 0.997 323 G HN 0.651 nan 8.290 nan 0.000 0.551 324 N N 0.791 119.489 118.700 -0.003 0.000 2.422 324 N HA 0.141 4.881 4.740 -0.000 0.000 0.181 324 N C 1.172 176.677 175.510 -0.008 0.000 1.080 324 N CA 0.417 53.463 53.050 -0.005 0.000 0.893 324 N CB -0.051 38.433 38.487 -0.006 0.000 0.973 324 N HN 0.543 nan 8.380 nan 0.000 0.456 325 M N 0.866 120.462 119.600 -0.007 0.000 2.238 325 M HA 0.188 4.668 4.480 -0.000 0.000 0.347 325 M C 0.144 176.439 176.300 -0.009 0.000 1.173 325 M CA 0.154 55.449 55.300 -0.008 0.000 1.147 325 M CB 1.171 33.767 32.600 -0.006 0.000 1.547 325 M HN -0.189 nan 8.290 nan 0.000 0.455 326 I N 2.354 122.917 120.570 -0.011 0.000 2.322 326 I HA 0.034 4.204 4.170 -0.000 0.000 0.292 326 I C 0.991 177.102 176.117 -0.010 0.000 1.060 326 I CA 0.015 61.307 61.300 -0.013 0.000 1.309 326 I CB 0.933 38.922 38.000 -0.019 0.000 1.415 326 I HN 0.846 nan 8.210 nan 0.000 0.492 327 S N 3.399 119.096 115.700 -0.006 0.000 2.502 327 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 327 S C 0.700 175.299 174.600 -0.001 0.000 1.009 327 S CA -0.133 58.065 58.200 -0.003 0.000 0.908 327 S CB 0.570 63.770 63.200 0.000 0.000 0.801 327 S HN 0.648 nan 8.310 nan 0.000 0.505 328 G N 0.047 108.845 108.800 -0.003 0.000 2.682 328 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 328 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 328 G C -0.225 174.669 174.900 -0.009 0.000 1.391 328 G CA -0.866 44.233 45.100 -0.001 0.000 0.990 328 G HN 0.122 nan 8.290 nan 0.000 0.501 329 R N 0.161 120.654 120.500 -0.012 0.000 2.435 329 R HA 0.142 4.482 4.340 -0.000 0.000 0.221 329 R C -0.050 176.236 176.300 -0.023 0.000 0.885 329 R CA -0.020 56.066 56.100 -0.025 0.000 1.018 329 R CB 0.953 31.233 30.300 -0.033 0.000 1.259 329 R HN 0.409 nan 8.270 nan 0.000 0.597 330 D N 0.820 121.215 120.400 -0.007 0.000 2.424 330 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 330 D C -0.175 176.134 176.300 0.015 0.000 1.150 330 D CA 0.095 54.096 54.000 0.002 0.000 0.831 330 D CB 0.878 41.685 40.800 0.010 0.000 0.981 330 D HN -0.138 nan 8.370 nan 0.000 0.500 331 V N 1.525 121.448 119.914 0.014 0.000 2.529 331 V HA 0.070 4.190 4.120 -0.000 0.000 0.292 331 V C 0.865 176.967 176.094 0.013 0.000 1.028 331 V CA -0.032 62.284 62.300 0.027 0.000 1.074 331 V CB 0.411 32.250 31.823 0.027 0.000 0.958 331 V HN -0.086 nan 8.190 nan 0.000 0.481 332 R N 4.183 124.696 120.500 0.022 0.000 2.207 332 R HA 0.398 4.738 4.340 -0.000 0.000 0.334 332 R C 0.352 176.585 176.300 -0.112 0.000 1.013 332 R CA -0.418 55.634 56.100 -0.080 0.000 0.858 332 R CB 1.219 31.454 30.300 -0.108 0.000 1.094 332 R HN 0.638 nan 8.270 nan 0.000 0.457 333 K N 1.020 121.330 120.400 -0.151 0.000 2.380 333 K HA 0.162 4.482 4.320 -0.000 0.000 0.198 333 K C -0.152 176.378 176.600 -0.117 0.000 1.070 333 K CA 0.124 56.375 56.287 -0.060 0.000 1.040 333 K CB 1.210 33.710 32.500 -0.000 0.000 0.903 333 K HN 0.187 nan 8.250 nan 0.000 0.549 334 V N 2.105 121.834 119.914 -0.309 0.000 2.384 334 V HA 0.334 4.453 4.120 -0.000 0.000 0.287 334 V C -1.202 174.653 176.094 -0.399 0.000 1.020 334 V CA -0.753 61.427 62.300 -0.200 0.000 0.850 334 V CB 0.563 32.337 31.823 -0.081 0.000 0.987 334 V HN 0.052 nan 8.190 nan 0.000 0.436 335 Y N 3.579 123.940 120.300 0.102 0.000 2.462 335 Y HA 0.571 5.121 4.550 -0.000 0.000 0.346 335 Y C 0.221 176.181 175.900 0.099 0.000 0.976 335 Y CA -0.964 57.191 58.100 0.093 0.000 1.044 335 Y CB 1.837 40.353 38.460 0.093 0.000 1.230 335 Y HN 0.451 nan 8.280 nan 0.000 0.455 336 I N 2.727 123.441 120.570 0.239 0.000 2.517 336 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 336 I C 0.947 177.153 176.117 0.149 0.000 1.106 336 I CA 0.366 61.759 61.300 0.155 0.000 1.402 336 I CB 0.940 38.998 38.000 0.095 0.000 1.399 336 I HN 0.868 nan 8.210 nan 0.000 0.535 337 T N 0.441 115.081 114.554 0.144 0.000 3.040 337 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 337 T C 0.174 174.873 174.700 -0.003 0.000 1.064 337 T CA 0.065 62.221 62.100 0.095 0.000 1.110 337 T CB 0.027 69.016 68.868 0.201 0.000 0.921 337 T HN 0.726 nan 8.240 nan 0.000 0.480 338 D N -0.565 119.848 120.400 0.021 0.000 2.779 338 D HA 0.177 4.817 4.640 -0.000 0.000 0.331 338 D C -0.368 175.928 176.300 -0.007 0.000 1.331 338 D CA -0.609 53.390 54.000 -0.002 0.000 0.866 338 D CB 0.229 41.019 40.800 -0.016 0.000 1.409 338 D HN -0.238 nan 8.370 nan 0.000 0.486 339 D N -1.163 119.213 120.400 -0.039 0.000 2.221 339 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 339 D C 0.371 176.381 176.300 -0.484 0.000 0.982 339 D CA 1.483 55.344 54.000 -0.232 0.000 0.857 339 D CB 0.010 40.670 40.800 -0.233 0.000 0.934 339 D HN 0.372 nan 8.370 nan 0.000 0.475 340 Y N -0.894 119.452 120.300 0.076 0.000 2.641 340 Y HA 0.170 4.720 4.550 -0.000 0.000 0.248 340 Y C 0.449 176.456 175.900 0.179 0.000 1.170 340 Y CA -0.326 57.846 58.100 0.120 0.000 1.201 340 Y CB 0.721 39.264 38.460 0.139 0.000 1.232 340 Y HN -0.194 nan 8.280 nan 0.000 0.537 341 T N -1.679 113.020 114.554 0.241 0.000 2.896 341 T HA 0.924 5.274 4.350 -0.000 0.000 0.297 341 T C -0.746 174.084 174.700 0.216 0.000 1.108 341 T CA -0.889 61.375 62.100 0.273 0.000 1.004 341 T CB 2.335 71.384 68.868 0.302 0.000 1.159 341 T HN 0.059 nan 8.240 nan 0.000 0.499 342 A N 1.402 124.367 122.820 0.241 0.000 2.520 342 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 342 A C -0.146 177.581 177.584 0.239 0.000 1.051 342 A CA -0.766 51.402 52.037 0.219 0.000 0.690 342 A CB 1.524 20.627 19.000 0.170 0.000 1.281 342 A HN 1.512 nan 8.150 nan 0.000 0.402 343 T N -0.707 113.998 114.554 0.252 0.000 2.863 343 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 343 T C 0.024 174.853 174.700 0.216 0.000 1.009 343 T CA -0.120 62.125 62.100 0.243 0.000 0.989 343 T CB 1.788 70.826 68.868 0.283 0.000 1.004 343 T HN 1.655 nan 8.240 nan 0.000 0.455 344 G N 2.030 110.926 108.800 0.161 0.000 2.544 344 G HA2 0.632 4.592 3.960 -0.000 0.000 0.313 344 G HA3 0.632 4.592 3.960 -0.000 0.000 0.313 344 G C -1.149 173.789 174.900 0.064 0.000 1.316 344 G CA -0.812 44.353 45.100 0.108 0.000 0.944 344 G HN 0.748 nan 8.290 nan 0.000 0.489 345 I N 1.723 122.317 120.570 0.040 0.000 2.418 345 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 345 I C 0.517 176.617 176.117 -0.029 0.000 1.008 345 I CA -0.719 60.544 61.300 -0.063 0.000 1.104 345 I CB 2.296 40.197 38.000 -0.164 0.000 1.264 345 I HN 0.552 nan 8.210 nan 0.000 0.438 346 A N 5.053 127.852 122.820 -0.035 0.000 2.650 346 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 346 A C 0.427 177.997 177.584 -0.023 0.000 1.466 346 A CA 0.222 52.251 52.037 -0.013 0.000 1.099 346 A CB -0.605 18.396 19.000 0.001 0.000 1.136 346 A HN 0.898 nan 8.150 nan 0.000 0.532 347 G N 0.290 109.082 108.800 -0.014 0.000 2.772 347 G HA2 0.573 4.533 3.960 -0.000 0.000 0.284 347 G HA3 0.573 4.533 3.960 -0.000 0.000 0.284 347 G C 0.181 175.084 174.900 0.005 0.000 1.217 347 G CA 0.317 45.408 45.100 -0.015 0.000 0.831 347 G HN 1.052 nan 8.290 nan 0.000 0.523 348 T N -1.252 113.306 114.554 0.007 0.000 2.724 348 T HA 0.395 4.745 4.350 -0.000 0.000 0.324 348 T C 1.891 176.613 174.700 0.037 0.000 1.071 348 T CA 1.188 63.299 62.100 0.018 0.000 1.061 348 T CB 0.891 69.768 68.868 0.015 0.000 0.990 348 T HN 1.594 nan 8.240 nan 0.000 0.543 349 A N 1.366 124.210 122.820 0.041 0.000 2.024 349 A HA 0.213 4.533 4.320 -0.000 0.000 0.220 349 A C 2.514 180.148 177.584 0.083 0.000 1.164 349 A CA 1.788 53.862 52.037 0.061 0.000 0.643 349 A CB -1.248 17.782 19.000 0.049 0.000 0.806 349 A HN 1.300 nan 8.150 nan 0.000 0.451 350 A N -1.433 121.423 122.820 0.061 0.000 2.140 350 A HA 0.354 4.674 4.320 -0.000 0.000 0.209 350 A C 1.834 179.455 177.584 0.061 0.000 1.181 350 A CA 0.782 52.852 52.037 0.055 0.000 0.824 350 A CB -0.153 18.867 19.000 0.034 0.000 0.879 350 A HN 0.267 nan 8.150 nan 0.000 0.480 351 V N -0.017 119.930 119.914 0.056 0.000 2.913 351 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 351 V C 2.715 178.861 176.094 0.086 0.000 1.098 351 V CA 1.661 63.992 62.300 0.051 0.000 1.121 351 V CB -0.530 31.297 31.823 0.008 0.000 0.714 351 V HN 0.596 nan 8.190 nan 0.000 0.487 352 A N -0.167 122.727 122.820 0.125 0.000 1.871 352 A HA -0.030 4.290 4.320 -0.000 0.000 0.211 352 A C 2.269 180.004 177.584 0.251 0.000 1.207 352 A CA 1.468 53.639 52.037 0.224 0.000 0.620 352 A CB -0.388 18.772 19.000 0.267 0.000 0.860 352 A HN 0.303 nan 8.150 nan 0.000 0.450 353 V N 0.586 120.571 119.914 0.118 0.000 2.270 353 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 353 V C 2.402 178.438 176.094 -0.096 0.000 1.043 353 V CA 1.948 64.125 62.300 -0.206 0.000 1.014 353 V CB -0.991 30.715 31.823 -0.195 0.000 0.645 353 V HN 0.474 nan 8.190 nan 0.000 0.447 354 E N -0.107 120.095 120.200 0.004 0.000 2.118 354 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 354 E C 1.996 178.639 176.600 0.071 0.000 0.992 354 E CA 1.558 57.972 56.400 0.023 0.000 0.804 354 E CB -0.401 29.319 29.700 0.033 0.000 0.741 354 E HN 0.669 nan 8.360 nan 0.000 0.458 355 F N 1.343 121.273 119.950 -0.032 0.000 2.163 355 F HA -0.029 4.498 4.527 0.000 0.000 0.297 355 F C 2.290 178.090 175.800 0.000 0.000 1.094 355 F CA 1.319 59.301 58.000 -0.030 0.000 1.290 355 F CB -0.242 38.732 39.000 -0.042 0.000 1.017 355 F HN -0.032 nan 8.300 nan 0.000 0.483 356 A N 0.582 123.481 122.820 0.133 0.000 1.898 356 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 356 A C 2.357 179.916 177.584 -0.041 0.000 1.181 356 A CA 1.606 53.682 52.037 0.066 0.000 0.620 356 A CB -0.851 18.233 19.000 0.140 0.000 0.819 356 A HN 0.457 nan 8.150 nan 0.000 0.442 357 R N -0.927 119.516 120.500 -0.095 0.000 2.096 357 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 357 R C 1.988 178.234 176.300 -0.090 0.000 1.127 357 R CA 1.668 57.706 56.100 -0.104 0.000 0.968 357 R CB -0.336 29.898 30.300 -0.110 0.000 0.861 357 R HN 0.436 nan 8.270 nan 0.000 0.440 358 L N -0.203 120.959 121.223 -0.103 0.000 2.072 358 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 358 L C 1.924 178.727 176.870 -0.110 0.000 1.079 358 L CA 1.632 56.405 54.840 -0.112 0.000 0.752 358 L CB -0.793 41.194 42.059 -0.119 0.000 0.906 358 L HN 0.192 nan 8.230 nan 0.000 0.436 359 Y N 0.307 120.403 120.300 -0.340 0.000 2.242 359 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 359 Y C 2.375 178.165 175.900 -0.183 0.000 1.137 359 Y CA 1.362 59.260 58.100 -0.335 0.000 1.181 359 Y CB -0.635 37.528 38.460 -0.495 0.000 0.989 359 Y HN 0.240 nan 8.280 nan 0.000 0.527 360 A N -0.824 121.903 122.820 -0.155 0.000 1.933 360 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 360 A C 2.382 179.874 177.584 -0.153 0.000 1.175 360 A CA 1.913 53.843 52.037 -0.179 0.000 0.628 360 A CB -1.264 17.688 19.000 -0.079 0.000 0.814 360 A HN 0.307 nan 8.150 nan 0.000 0.444 361 V N -0.058 119.787 119.914 -0.115 0.000 2.358 361 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 361 V C 2.520 178.573 176.094 -0.068 0.000 1.047 361 V CA 2.122 64.374 62.300 -0.080 0.000 1.035 361 V CB -0.628 31.145 31.823 -0.084 0.000 0.658 361 V HN 0.599 nan 8.190 nan 0.000 0.452 362 E N -0.351 119.781 120.200 -0.114 0.000 2.077 362 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 362 E C 2.190 178.757 176.600 -0.055 0.000 0.989 362 E CA 1.212 57.566 56.400 -0.076 0.000 0.800 362 E CB -0.086 29.557 29.700 -0.094 0.000 0.746 362 E HN 0.323 nan 8.360 nan 0.000 0.452 363 L N 1.096 122.186 121.223 -0.222 0.000 2.017 363 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 363 L C 2.323 179.178 176.870 -0.025 0.000 1.073 363 L CA 1.681 56.403 54.840 -0.196 0.000 0.745 363 L CB -0.763 41.068 42.059 -0.379 0.000 0.894 363 L HN 0.142 nan 8.230 nan 0.000 0.432 364 E N -1.732 118.452 120.200 -0.026 0.000 2.150 364 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 364 E C 2.185 178.825 176.600 0.068 0.000 0.985 364 E CA 0.853 57.265 56.400 0.019 0.000 0.814 364 E CB 0.017 29.718 29.700 0.000 0.000 0.752 364 E HN 0.552 nan 8.360 nan 0.000 0.466 365 H N -0.757 118.306 119.070 -0.011 0.000 2.321 365 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 365 H C 1.758 177.100 175.328 0.024 0.000 1.087 365 H CA 2.219 58.267 56.048 -0.000 0.000 1.319 365 H CB -0.443 29.318 29.762 -0.001 0.000 1.379 365 H HN 0.300 nan 8.280 nan 0.000 0.501 366 Y N 1.084 121.363 120.300 -0.034 0.000 2.181 366 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 366 Y C 2.660 178.506 175.900 -0.091 0.000 1.146 366 Y CA 2.062 60.111 58.100 -0.086 0.000 1.164 366 Y CB -0.193 38.245 38.460 -0.037 0.000 0.982 366 Y HN 0.441 nan 8.280 nan 0.000 0.515 367 E N 0.197 120.432 120.200 0.058 0.000 2.077 367 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 367 E C 1.913 178.450 176.600 -0.105 0.000 0.989 367 E CA 1.462 57.861 56.400 -0.002 0.000 0.800 367 E CB -0.066 29.667 29.700 0.055 0.000 0.746 367 E HN 0.488 nan 8.360 nan 0.000 0.452 368 K N -0.005 120.326 120.400 -0.115 0.000 2.217 368 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 368 K C 2.148 178.634 176.600 -0.190 0.000 1.051 368 K CA 0.587 56.799 56.287 -0.125 0.000 0.952 368 K CB 0.123 32.566 32.500 -0.094 0.000 0.736 368 K HN 0.242 nan 8.250 nan 0.000 0.453 369 L N 0.686 121.732 121.223 -0.294 0.000 2.209 369 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 369 L C 1.645 178.330 176.870 -0.309 0.000 1.094 369 L CA 0.869 55.518 54.840 -0.318 0.000 0.790 369 L CB 0.048 41.857 42.059 -0.416 0.000 0.932 369 L HN 0.116 nan 8.230 nan 0.000 0.447 370 E N -0.676 119.279 120.200 -0.410 0.000 2.473 370 E HA 0.146 4.496 4.350 -0.000 0.000 0.204 370 E C 1.493 177.969 176.600 -0.206 0.000 0.994 370 E CA 0.799 56.981 56.400 -0.364 0.000 0.945 370 E CB 0.903 30.224 29.700 -0.631 0.000 0.990 370 E HN 0.375 nan 8.360 nan 0.000 0.493 371 G N 1.422 110.125 108.800 -0.162 0.000 2.205 371 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 371 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 371 G C 0.487 175.369 174.900 -0.029 0.000 0.980 371 G CA 0.612 45.665 45.100 -0.078 0.000 0.632 371 G HN 0.349 nan 8.290 nan 0.000 0.533 372 V N -3.787 116.117 119.914 -0.018 0.000 3.078 372 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 372 V C -2.681 173.505 176.094 0.155 0.000 1.138 372 V CA -2.695 59.647 62.300 0.070 0.000 1.007 372 V CB 2.023 33.901 31.823 0.091 0.000 1.045 372 V HN 0.011 nan 8.190 nan 0.000 0.432 373 P HA 0.362 nan 4.420 nan 0.000 0.274 373 P C -0.655 176.785 177.300 0.234 0.000 1.246 373 P CA -0.337 62.885 63.100 0.203 0.000 0.795 373 P CB 0.458 32.243 31.700 0.142 0.000 1.006 374 L N 1.239 122.522 121.223 0.099 0.000 2.453 374 L HA 0.263 4.603 4.340 -0.000 0.000 0.261 374 L C 0.807 177.673 176.870 -0.006 0.000 1.179 374 L CA 0.373 55.141 54.840 -0.120 0.000 0.813 374 L CB -0.192 41.630 42.059 -0.395 0.000 1.110 374 L HN 0.469 nan 8.230 nan 0.000 0.466 375 T N -0.741 113.808 114.554 -0.009 0.000 2.868 375 T HA 0.087 4.437 4.350 -0.000 0.000 0.292 375 T C 1.114 175.838 174.700 0.041 0.000 1.028 375 T CA -0.164 61.987 62.100 0.086 0.000 1.059 375 T CB 0.137 69.056 68.868 0.085 0.000 0.991 375 T HN 0.411 nan 8.240 nan 0.000 0.531 376 F N 1.587 121.525 119.950 -0.019 0.000 2.161 376 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 376 F C 2.552 178.308 175.800 -0.073 0.000 1.089 376 F CA 1.612 59.588 58.000 -0.040 0.000 1.282 376 F CB -0.899 38.073 39.000 -0.046 0.000 1.010 376 F HN 0.768 nan 8.300 nan 0.000 0.485 377 A N -0.006 122.810 122.820 -0.006 0.000 1.972 377 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 377 A C 2.477 179.917 177.584 -0.241 0.000 1.169 377 A CA 1.632 53.588 52.037 -0.135 0.000 0.635 377 A CB -1.721 17.254 19.000 -0.042 0.000 0.810 377 A HN 0.481 nan 8.150 nan 0.000 0.446 378 G N -0.489 108.193 108.800 -0.196 0.000 2.421 378 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 378 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 378 G C 1.638 176.385 174.900 -0.255 0.000 1.143 378 G CA 0.923 45.888 45.100 -0.226 0.000 0.784 378 G HN 0.578 nan 8.290 nan 0.000 0.541 379 K N -0.108 120.117 120.400 -0.291 0.000 2.097 379 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 379 K C 2.334 178.827 176.600 -0.179 0.000 1.050 379 K CA 0.707 56.855 56.287 -0.231 0.000 0.938 379 K CB -0.165 32.149 32.500 -0.309 0.000 0.718 379 K HN 0.310 nan 8.250 nan 0.000 0.442 380 I N 1.198 121.534 120.570 -0.390 0.000 2.202 380 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 380 I C 2.176 178.114 176.117 -0.299 0.000 1.091 380 I CA 1.012 62.093 61.300 -0.365 0.000 1.368 380 I CB -0.290 37.307 38.000 -0.670 0.000 1.058 380 I HN 0.176 nan 8.210 nan 0.000 0.410 381 N N 0.878 119.378 118.700 -0.333 0.000 2.166 381 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 381 N C 1.953 177.414 175.510 -0.082 0.000 1.019 381 N CA 1.290 54.217 53.050 -0.205 0.000 0.856 381 N CB 0.045 38.436 38.487 -0.160 0.000 0.993 381 N HN 0.089 nan 8.380 nan 0.000 0.426 382 R N -0.161 120.299 120.500 -0.066 0.000 2.092 382 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 382 R C 1.846 178.143 176.300 -0.005 0.000 1.119 382 R CA 0.541 56.640 56.100 -0.001 0.000 0.970 382 R CB -0.971 29.347 30.300 0.031 0.000 0.864 382 R HN 0.295 nan 8.270 nan 0.000 0.440 383 L N 0.895 122.074 121.223 -0.075 0.000 2.093 383 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 383 L C 2.177 178.868 176.870 -0.297 0.000 1.085 383 L CA 1.642 56.239 54.840 -0.404 0.000 0.755 383 L CB -0.694 40.928 42.059 -0.727 0.000 0.904 383 L HN 0.105 nan 8.230 nan 0.000 0.435 384 A N -0.613 122.191 122.820 -0.028 0.000 1.969 384 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 384 A C 2.257 179.907 177.584 0.110 0.000 1.169 384 A CA 1.824 53.982 52.037 0.202 0.000 0.635 384 A CB -0.693 18.524 19.000 0.363 0.000 0.810 384 A HN 0.474 nan 8.150 nan 0.000 0.445 385 I N -1.175 119.424 120.570 0.047 0.000 2.286 385 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 385 I C 2.709 178.840 176.117 0.023 0.000 1.104 385 I CA 1.141 62.467 61.300 0.042 0.000 1.397 385 I CB -0.223 37.793 38.000 0.027 0.000 1.072 385 I HN 0.330 nan 8.210 nan 0.000 0.417 386 M N -0.053 119.539 119.600 -0.014 0.000 2.117 386 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 386 M C 2.313 178.651 176.300 0.062 0.000 1.065 386 M CA 1.661 56.957 55.300 -0.007 0.000 1.114 386 M CB -0.115 32.422 32.600 -0.105 0.000 1.361 386 M HN 0.104 nan 8.290 nan 0.000 0.408 387 V N -0.554 119.388 119.914 0.046 0.000 2.453 387 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 387 V C 2.212 178.338 176.094 0.053 0.000 1.048 387 V CA 1.665 63.990 62.300 0.042 0.000 1.049 387 V CB -0.763 31.039 31.823 -0.034 0.000 0.672 387 V HN 0.451 nan 8.190 nan 0.000 0.457 388 R N 0.428 120.969 120.500 0.069 0.000 2.115 388 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 388 R C 2.158 178.487 176.300 0.048 0.000 1.111 388 R CA 1.283 57.424 56.100 0.068 0.000 0.976 388 R CB -0.510 29.840 30.300 0.083 0.000 0.870 388 R HN 0.553 nan 8.270 nan 0.000 0.445 389 G N -0.573 108.253 108.800 0.043 0.000 2.776 389 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 389 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 389 G C 0.794 175.713 174.900 0.032 0.000 1.145 389 G CA 0.110 45.230 45.100 0.033 0.000 0.791 389 G HN 0.328 nan 8.290 nan 0.000 0.530 390 N N 0.082 118.803 118.700 0.035 0.000 2.282 390 N HA 0.092 4.832 4.740 -0.000 0.000 0.240 390 N C 1.333 176.854 175.510 0.018 0.000 1.182 390 N CA -0.315 52.751 53.050 0.027 0.000 0.874 390 N CB 0.452 38.960 38.487 0.034 0.000 1.126 390 N HN 0.174 nan 8.380 nan 0.000 0.516 391 L N 1.179 122.415 121.223 0.022 0.000 2.131 391 L HA 0.203 4.543 4.340 -0.000 0.000 0.206 391 L C 2.245 179.123 176.870 0.013 0.000 1.087 391 L CA 1.461 56.312 54.840 0.019 0.000 0.767 391 L CB -0.454 41.620 42.059 0.025 0.000 0.917 391 L HN 0.118 nan 8.230 nan 0.000 0.441 392 A N -0.554 122.275 122.820 0.014 0.000 1.969 392 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 392 A C 2.323 179.911 177.584 0.008 0.000 1.169 392 A CA 1.462 53.505 52.037 0.010 0.000 0.635 392 A CB -0.877 18.129 19.000 0.011 0.000 0.810 392 A HN 0.508 nan 8.150 nan 0.000 0.445 393 A N -0.826 121.999 122.820 0.008 0.000 2.123 393 A HA 0.468 4.788 4.320 -0.000 0.000 0.214 393 A C 2.132 179.717 177.584 0.002 0.000 1.152 393 A CA 1.165 53.206 52.037 0.005 0.000 0.728 393 A CB -0.474 18.530 19.000 0.007 0.000 0.814 393 A HN 0.899 nan 8.150 nan 0.000 0.464 394 A N -0.966 121.854 122.820 0.001 0.000 2.208 394 A HA 0.172 4.492 4.320 -0.000 0.000 0.209 394 A C 1.829 179.412 177.584 -0.002 0.000 1.161 394 A CA 0.833 52.868 52.037 -0.003 0.000 0.782 394 A CB -0.316 18.682 19.000 -0.004 0.000 0.816 394 A HN 0.389 nan 8.150 nan 0.000 0.477 395 M N -0.533 119.068 119.600 0.001 0.000 2.447 395 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 395 M C 1.729 178.029 176.300 -0.000 0.000 1.095 395 M CA 0.834 56.135 55.300 0.001 0.000 1.125 395 M CB -0.905 31.697 32.600 0.003 0.000 1.389 395 M HN 0.433 nan 8.290 nan 0.000 0.459 396 Q N -0.303 119.497 119.800 -0.000 0.000 2.137 396 Q HA 0.117 4.457 4.340 -0.000 0.000 0.198 396 Q C 1.568 177.567 176.000 -0.002 0.000 0.960 396 Q CA 1.591 57.394 55.803 -0.000 0.000 0.847 396 Q CB 0.159 28.897 28.738 0.001 0.000 0.915 396 Q HN 0.664 nan 8.270 nan 0.000 0.448 397 G N -0.186 108.612 108.800 -0.003 0.000 2.902 397 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 397 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 397 G C -0.085 174.810 174.900 -0.008 0.000 0.976 397 G CA -0.466 44.631 45.100 -0.005 0.000 0.794 397 G HN 0.154 nan 8.290 nan 0.000 0.557 398 L N 2.064 123.282 121.223 -0.008 0.000 2.672 398 L HA 0.493 4.833 4.340 -0.000 0.000 0.238 398 L C 0.674 177.531 176.870 -0.021 0.000 1.392 398 L CA -0.091 54.742 54.840 -0.011 0.000 1.238 398 L CB 0.162 42.218 42.059 -0.005 0.000 1.548 398 L HN 0.327 nan 8.230 nan 0.000 0.423 399 L N 1.521 122.729 121.223 -0.026 0.000 2.313 399 L HA 0.590 4.930 4.340 -0.000 0.000 0.282 399 L C 0.357 177.187 176.870 -0.066 0.000 1.092 399 L CA 0.144 54.962 54.840 -0.038 0.000 0.831 399 L CB 0.666 42.709 42.059 -0.027 0.000 1.159 399 L HN 0.340 nan 8.230 nan 0.000 0.442 400 A N 7.099 129.856 122.820 -0.105 0.000 2.363 400 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 400 A C -1.022 176.416 177.584 -0.244 0.000 1.237 400 A CA -0.499 51.422 52.037 -0.193 0.000 0.773 400 A CB 0.425 19.271 19.000 -0.257 0.000 1.153 400 A HN 0.670 nan 8.150 nan 0.000 0.473 401 L N 5.313 126.422 121.223 -0.190 0.000 2.277 401 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 401 L C -2.154 174.616 176.870 -0.167 0.000 1.028 401 L CA -1.700 53.061 54.840 -0.133 0.000 0.835 401 L CB 1.807 43.847 42.059 -0.033 0.000 1.215 401 L HN 0.520 nan 8.230 nan 0.000 0.425 402 P HA 0.303 nan 4.420 nan 0.000 0.284 402 P C -1.202 176.181 177.300 0.138 0.000 1.258 402 P CA -0.672 62.316 63.100 -0.187 0.000 0.824 402 P CB 2.537 33.971 31.700 -0.443 0.000 1.038 403 L N 3.162 124.472 121.223 0.145 0.000 2.356 403 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 403 L C -1.209 175.797 176.870 0.228 0.000 0.996 403 L CA -0.903 54.065 54.840 0.213 0.000 0.822 403 L CB 1.351 43.495 42.059 0.142 0.000 1.256 403 L HN 0.215 nan 8.230 nan 0.000 0.413 404 L N 5.149 126.549 121.223 0.294 0.000 2.322 404 L HA 0.931 5.270 4.340 -0.000 0.000 0.281 404 L C -0.651 176.384 176.870 0.275 0.000 1.014 404 L CA -0.060 54.951 54.840 0.284 0.000 0.815 404 L CB 1.530 43.786 42.059 0.329 0.000 1.247 404 L HN 0.763 nan 8.230 nan 0.000 0.421 405 A N 3.316 126.294 122.820 0.264 0.000 2.342 405 A HA 0.964 5.284 4.320 -0.000 0.000 0.323 405 A C -0.253 177.511 177.584 0.300 0.000 1.125 405 A CA 0.149 52.334 52.037 0.246 0.000 0.785 405 A CB 1.303 20.422 19.000 0.198 0.000 1.221 405 A HN 1.007 nan 8.150 nan 0.000 0.463 406 G N -0.603 108.365 108.800 0.280 0.000 2.649 406 G HA2 0.516 4.475 3.960 -0.000 0.000 0.290 406 G HA3 0.516 4.475 3.960 -0.000 0.000 0.290 406 G C -2.163 172.813 174.900 0.127 0.000 1.426 406 G CA -0.407 44.881 45.100 0.314 0.000 0.794 406 G HN 0.878 nan 8.290 nan 0.000 0.483 407 Y N 0.913 121.236 120.300 0.038 0.000 2.326 407 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 407 Y C -0.802 174.970 175.900 -0.213 0.000 0.962 407 Y CA -0.865 57.191 58.100 -0.074 0.000 1.167 407 Y CB 2.073 40.598 38.460 0.109 0.000 1.148 407 Y HN 0.451 nan 8.280 nan 0.000 0.463 408 D N 5.812 125.838 120.400 -0.624 0.000 2.374 408 D HA 0.027 4.667 4.640 -0.000 0.000 0.240 408 D C 0.831 176.843 176.300 -0.480 0.000 1.229 408 D CA 0.203 53.898 54.000 -0.508 0.000 0.895 408 D CB 0.721 41.206 40.800 -0.525 0.000 1.046 408 D HN 0.748 nan 8.370 nan 0.000 0.498 409 I N 4.071 124.372 120.570 -0.448 0.000 2.700 409 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 409 I C 1.161 177.119 176.117 -0.264 0.000 1.219 409 I CA 1.244 62.298 61.300 -0.409 0.000 1.463 409 I CB -0.123 37.443 38.000 -0.723 0.000 1.092 409 I HN 0.418 nan 8.210 nan 0.000 0.452 410 H N 0.216 119.205 119.070 -0.135 0.000 2.517 410 H HA 0.504 5.060 4.556 -0.000 0.000 0.282 410 H C 0.718 175.984 175.328 -0.103 0.000 1.023 410 H CA 0.203 56.198 56.048 -0.088 0.000 1.169 410 H CB -0.658 29.073 29.762 -0.052 0.000 1.454 410 H HN 0.280 nan 8.280 nan 0.000 0.556 411 A N 0.304 123.077 122.820 -0.080 0.000 2.322 411 A HA 0.312 4.632 4.320 -0.000 0.000 0.269 411 A C 1.326 178.865 177.584 -0.075 0.000 1.094 411 A CA -0.174 51.795 52.037 -0.114 0.000 0.807 411 A CB 0.701 19.555 19.000 -0.242 0.000 1.047 411 A HN 0.277 nan 8.150 nan 0.000 0.487 412 S N 0.357 116.022 115.700 -0.057 0.000 2.343 412 S HA -0.113 4.357 4.470 -0.000 0.000 0.219 412 S C 0.723 175.300 174.600 -0.039 0.000 1.033 412 S CA 1.637 59.815 58.200 -0.036 0.000 1.014 412 S CB -0.235 62.947 63.200 -0.029 0.000 0.915 412 S HN 0.861 nan 8.310 nan 0.000 0.435 413 D N 1.429 121.794 120.400 -0.058 0.000 2.396 413 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 413 D C -2.116 174.138 176.300 -0.077 0.000 1.121 413 D CA -2.525 51.445 54.000 -0.050 0.000 0.853 413 D CB 1.346 42.120 40.800 -0.044 0.000 1.043 413 D HN -0.068 nan 8.370 nan 0.000 0.500 414 P HA -0.114 nan 4.420 nan 0.000 0.222 414 P C 1.204 178.520 177.300 0.026 0.000 1.147 414 P CA 0.761 63.868 63.100 0.010 0.000 0.790 414 P CB 0.359 32.115 31.700 0.093 0.000 0.780 415 Q N -0.615 119.187 119.800 0.002 0.000 2.123 415 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 415 Q C 1.500 177.478 176.000 -0.036 0.000 0.966 415 Q CA 1.704 57.512 55.803 0.008 0.000 0.845 415 Q CB -0.495 28.250 28.738 0.012 0.000 0.907 415 Q HN 0.343 nan 8.270 nan 0.000 0.439 416 S N -1.288 114.366 115.700 -0.077 0.000 2.588 416 S HA 0.489 4.958 4.470 -0.000 0.000 0.245 416 S C 1.095 175.573 174.600 -0.204 0.000 1.021 416 S CA 0.115 58.253 58.200 -0.103 0.000 1.006 416 S CB 0.769 63.929 63.200 -0.065 0.000 0.830 416 S HN 0.232 nan 8.310 nan 0.000 0.468 417 A N 1.120 123.740 122.820 -0.334 0.000 2.208 417 A HA 0.531 4.851 4.320 -0.000 0.000 0.209 417 A C 1.356 178.547 177.584 -0.655 0.000 1.161 417 A CA 0.263 51.922 52.037 -0.629 0.000 0.782 417 A CB -0.806 17.527 19.000 -1.111 0.000 0.816 417 A HN 0.690 nan 8.150 nan 0.000 0.477 418 G N 0.119 108.702 108.800 -0.362 0.000 2.441 418 G HA2 0.445 4.405 3.960 -0.000 0.000 0.243 418 G HA3 0.445 4.405 3.960 -0.000 0.000 0.243 418 G C -0.147 174.626 174.900 -0.211 0.000 1.281 418 G CA -0.361 44.620 45.100 -0.198 0.000 0.854 418 G HN 0.247 nan 8.290 nan 0.000 0.560 419 R N 1.161 121.554 120.500 -0.178 0.000 2.628 419 R HA 0.441 4.781 4.340 -0.000 0.000 0.288 419 R C -1.031 175.301 176.300 0.053 0.000 0.980 419 R CA -0.720 55.293 56.100 -0.146 0.000 0.891 419 R CB 2.203 32.218 30.300 -0.474 0.000 1.188 419 R HN 0.475 nan 8.270 nan 0.000 0.450 420 I N 2.363 122.982 120.570 0.081 0.000 2.447 420 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 420 I C -0.551 175.642 176.117 0.127 0.000 1.023 420 I CA -0.979 60.392 61.300 0.119 0.000 1.083 420 I CB 2.305 40.347 38.000 0.071 0.000 1.245 420 I HN 0.088 nan 8.210 nan 0.000 0.434 421 V N 4.723 124.737 119.914 0.167 0.000 2.531 421 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 421 V C -0.095 176.022 176.094 0.039 0.000 1.034 421 V CA -0.563 61.791 62.300 0.090 0.000 0.865 421 V CB 1.924 33.813 31.823 0.111 0.000 0.995 421 V HN 0.832 nan 8.190 nan 0.000 0.424 422 S N 3.732 119.366 115.700 -0.111 0.000 2.578 422 S HA 0.884 5.354 4.470 -0.000 0.000 0.301 422 S C -1.078 173.321 174.600 -0.336 0.000 1.091 422 S CA -0.613 57.553 58.200 -0.056 0.000 1.032 422 S CB 1.690 64.885 63.200 -0.009 0.000 1.064 422 S HN 0.344 nan 8.310 nan 0.000 0.508 423 F N 0.916 120.902 119.950 0.061 0.000 2.546 423 F HA 0.505 5.032 4.527 -0.000 0.000 0.320 423 F C 0.068 175.878 175.800 0.018 0.000 1.076 423 F CA -0.758 57.279 58.000 0.063 0.000 0.928 423 F CB 1.817 40.849 39.000 0.053 0.000 1.189 423 F HN 0.749 nan 8.300 nan 0.000 0.465 424 D N 0.924 121.422 120.400 0.162 0.000 2.440 424 D HA 0.517 5.157 4.640 -0.000 0.000 0.258 424 D C 0.926 177.280 176.300 0.090 0.000 1.092 424 D CA -0.553 53.497 54.000 0.083 0.000 1.016 424 D CB 0.852 41.664 40.800 0.021 0.000 1.141 424 D HN 0.543 nan 8.370 nan 0.000 0.552 425 A N 0.477 123.324 122.820 0.045 0.000 1.915 425 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 425 A C 2.139 179.749 177.584 0.044 0.000 1.198 425 A CA 3.029 55.085 52.037 0.032 0.000 0.647 425 A CB -1.570 17.438 19.000 0.013 0.000 0.825 425 A HN 0.797 nan 8.150 nan 0.000 0.456 426 A N -2.364 120.484 122.820 0.047 0.000 2.121 426 A HA 0.346 4.666 4.320 -0.000 0.000 0.218 426 A C 1.973 179.610 177.584 0.088 0.000 1.154 426 A CA 1.509 53.577 52.037 0.051 0.000 0.679 426 A CB -0.911 18.108 19.000 0.032 0.000 0.795 426 A HN 2.138 nan 8.150 nan 0.000 0.458 427 G N -2.467 106.416 108.800 0.139 0.000 2.134 427 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 427 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 427 G C 0.523 175.618 174.900 0.325 0.000 0.993 427 G CA 0.088 45.325 45.100 0.229 0.000 0.669 427 G HN 1.352 nan 8.290 nan 0.000 0.519 428 G N 0.325 109.248 108.800 0.205 0.000 2.390 428 G HA2 0.550 4.510 3.960 -0.000 0.000 0.270 428 G HA3 0.550 4.510 3.960 -0.000 0.000 0.270 428 G C 0.519 175.445 174.900 0.044 0.000 1.211 428 G CA -0.090 45.062 45.100 0.087 0.000 0.842 428 G HN 0.896 nan 8.290 nan 0.000 0.519 429 W N 1.481 122.660 121.300 -0.202 0.000 2.647 429 W HA 0.711 5.371 4.660 -0.000 0.000 0.353 429 W C -1.104 175.214 176.519 -0.335 0.000 1.080 429 W CA -1.607 55.412 57.345 -0.543 0.000 1.208 429 W CB 1.383 30.457 29.460 -0.643 0.000 1.396 429 W HN 0.444 nan 8.180 nan 0.000 0.573 430 N N 1.169 119.798 118.700 -0.119 0.000 2.425 430 N HA 0.361 5.100 4.740 -0.000 0.000 0.289 430 N C -1.844 173.692 175.510 0.045 0.000 1.074 430 N CA -0.505 52.484 53.050 -0.102 0.000 0.905 430 N CB 1.725 40.116 38.487 -0.160 0.000 1.586 430 N HN 0.438 nan 8.380 nan 0.000 0.490 431 I N 2.141 122.800 120.570 0.148 0.000 2.416 431 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 431 I C 0.297 176.433 176.117 0.031 0.000 1.051 431 I CA -0.425 60.957 61.300 0.136 0.000 1.375 431 I CB 0.754 38.876 38.000 0.204 0.000 1.407 431 I HN 0.314 nan 8.210 nan 0.000 0.516 432 E N 6.694 126.896 120.200 0.004 0.000 2.180 432 E HA 0.095 4.445 4.350 -0.000 0.000 0.283 432 E C -0.113 176.446 176.600 -0.068 0.000 1.061 432 E CA 0.115 56.481 56.400 -0.055 0.000 0.861 432 E CB 0.868 30.520 29.700 -0.080 0.000 1.056 432 E HN 0.531 nan 8.360 nan 0.000 0.407 433 E N 1.682 121.830 120.200 -0.086 0.000 2.499 433 E HA 0.037 4.387 4.350 -0.000 0.000 0.199 433 E C 0.441 176.973 176.600 -0.113 0.000 1.016 433 E CA -0.002 56.352 56.400 -0.076 0.000 0.933 433 E CB 0.546 30.214 29.700 -0.052 0.000 1.050 433 E HN 0.312 nan 8.360 nan 0.000 0.462 434 E N -0.576 119.500 120.200 -0.206 0.000 2.498 434 E HA 0.088 4.438 4.350 -0.000 0.000 0.203 434 E C 1.192 177.517 176.600 -0.458 0.000 1.013 434 E CA 0.396 56.602 56.400 -0.323 0.000 0.927 434 E CB 1.253 30.680 29.700 -0.456 0.000 1.012 434 E HN 0.379 nan 8.360 nan 0.000 0.482 435 G N 1.419 110.021 108.800 -0.331 0.000 2.284 435 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.230 435 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.230 435 G C 0.039 174.733 174.900 -0.343 0.000 1.021 435 G CA 0.535 45.450 45.100 -0.308 0.000 0.619 435 G HN 0.291 nan 8.290 nan 0.000 0.510 436 Y N -1.286 118.801 120.300 -0.355 0.000 2.597 436 Y HA 0.881 5.431 4.550 -0.000 0.000 0.340 436 Y C -0.685 175.146 175.900 -0.114 0.000 1.097 436 Y CA -1.281 56.687 58.100 -0.220 0.000 1.037 436 Y CB 1.226 39.513 38.460 -0.287 0.000 1.305 436 Y HN 0.433 nan 8.280 nan 0.000 0.463 437 Q N 1.484 121.359 119.800 0.126 0.000 2.522 437 Q HA 0.870 5.210 4.340 -0.000 0.000 0.285 437 Q C -2.094 173.982 176.000 0.126 0.000 0.982 437 Q CA -0.242 55.611 55.803 0.083 0.000 0.805 437 Q CB 2.577 31.323 28.738 0.013 0.000 1.457 437 Q HN 1.342 nan 8.270 nan 0.000 0.394 438 A N 0.990 123.868 122.820 0.097 0.000 2.549 438 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 438 A C -1.352 176.266 177.584 0.056 0.000 1.061 438 A CA -0.033 52.055 52.037 0.084 0.000 0.690 438 A CB 1.335 20.389 19.000 0.090 0.000 1.287 438 A HN 1.207 nan 8.150 nan 0.000 0.402 439 V N -1.027 118.918 119.914 0.052 0.000 2.962 439 V HA 1.042 5.162 4.120 -0.000 0.000 0.313 439 V C 0.306 176.418 176.094 0.029 0.000 1.099 439 V CA 0.029 62.350 62.300 0.035 0.000 0.971 439 V CB 0.909 32.754 31.823 0.036 0.000 1.028 439 V HN 2.879 nan 8.190 nan 0.000 0.430 440 G N 2.241 111.050 108.800 0.016 0.000 2.434 440 G HA2 0.121 4.081 3.960 -0.000 0.000 0.671 440 G HA3 0.121 4.081 3.960 -0.000 0.000 0.671 440 G C 0.511 175.422 174.900 0.017 0.000 1.280 440 G CA 0.339 45.449 45.100 0.016 0.000 0.975 440 G HN 2.229 nan 8.290 nan 0.000 0.510 441 S N -1.256 114.461 115.700 0.028 0.000 2.447 441 S HA 0.214 4.683 4.470 -0.000 0.000 0.233 441 S C 1.973 176.621 174.600 0.081 0.000 1.006 441 S CA 1.879 60.104 58.200 0.041 0.000 0.957 441 S CB 0.085 63.313 63.200 0.047 0.000 0.773 441 S HN 2.157 nan 8.310 nan 0.000 0.507 442 G N 1.022 109.885 108.800 0.106 0.000 3.453 442 G HA2 0.268 4.228 3.960 -0.000 0.000 0.263 442 G HA3 0.268 4.228 3.960 -0.000 0.000 0.263 442 G C 1.188 176.166 174.900 0.130 0.000 1.060 442 G CA 0.321 45.550 45.100 0.214 0.000 0.793 442 G HN 0.610 nan 8.290 nan 0.000 0.532 443 S N 0.591 116.310 115.700 0.032 0.000 2.383 443 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 443 S C 2.154 176.730 174.600 -0.040 0.000 1.030 443 S CA 0.800 59.007 58.200 0.011 0.000 1.002 443 S CB -0.235 62.966 63.200 0.002 0.000 0.829 443 S HN 0.075 nan 8.310 nan 0.000 0.467 444 L N 0.405 121.516 121.223 -0.185 0.000 2.093 444 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 444 L C 2.253 178.975 176.870 -0.247 0.000 1.085 444 L CA 1.190 55.865 54.840 -0.275 0.000 0.755 444 L CB -1.546 40.236 42.059 -0.461 0.000 0.904 444 L HN 0.269 nan 8.230 nan 0.000 0.435 445 F N -0.427 119.533 119.950 0.017 0.000 2.163 445 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 445 F C 2.462 178.270 175.800 0.013 0.000 1.094 445 F CA 0.882 58.890 58.000 0.013 0.000 1.290 445 F CB -1.294 37.710 39.000 0.006 0.000 1.017 445 F HN 0.046 nan 8.300 nan 0.000 0.483 446 A N 0.004 122.937 122.820 0.188 0.000 1.898 446 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 446 A C 2.192 179.803 177.584 0.045 0.000 1.181 446 A CA 1.538 53.641 52.037 0.109 0.000 0.620 446 A CB -0.618 18.442 19.000 0.101 0.000 0.819 446 A HN 0.307 nan 8.150 nan 0.000 0.442 447 K N -0.234 120.201 120.400 0.059 0.000 2.211 447 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 447 K C 2.090 178.712 176.600 0.037 0.000 1.050 447 K CA 1.265 57.607 56.287 0.091 0.000 0.945 447 K CB -0.044 32.552 32.500 0.161 0.000 0.732 447 K HN 0.389 nan 8.250 nan 0.000 0.451 448 S N -0.228 115.496 115.700 0.040 0.000 2.470 448 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 448 S C 1.850 176.462 174.600 0.020 0.000 1.006 448 S CA 0.699 58.925 58.200 0.043 0.000 0.934 448 S CB 0.077 63.317 63.200 0.066 0.000 0.778 448 S HN 0.262 nan 8.310 nan 0.000 0.517 449 S N 1.456 117.164 115.700 0.015 0.000 2.362 449 S HA 0.081 4.551 4.470 -0.000 0.000 0.221 449 S C 1.894 176.443 174.600 -0.084 0.000 1.032 449 S CA 0.791 58.992 58.200 0.003 0.000 0.973 449 S CB -0.263 62.960 63.200 0.038 0.000 0.849 449 S HN 0.418 nan 8.310 nan 0.000 0.465 450 M N 1.067 120.536 119.600 -0.218 0.000 2.213 450 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 450 M C 2.265 178.252 176.300 -0.522 0.000 1.062 450 M CA 1.306 56.335 55.300 -0.453 0.000 1.105 450 M CB -0.327 31.765 32.600 -0.847 0.000 1.385 450 M HN 0.304 nan 8.290 nan 0.000 0.417 451 K N 0.511 120.687 120.400 -0.374 0.000 2.152 451 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 451 K C 1.738 178.355 176.600 0.028 0.000 1.048 451 K CA 1.158 57.412 56.287 -0.055 0.000 0.933 451 K CB 0.213 32.762 32.500 0.081 0.000 0.721 451 K HN 0.123 nan 8.250 nan 0.000 0.447 452 K N 0.113 120.513 120.400 -0.000 0.000 2.323 452 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 452 K C 1.773 178.390 176.600 0.028 0.000 1.043 452 K CA 0.490 56.793 56.287 0.028 0.000 0.997 452 K CB 0.402 32.916 32.500 0.023 0.000 0.807 452 K HN 0.229 nan 8.250 nan 0.000 0.497 453 L N -0.691 120.539 121.223 0.012 0.000 2.590 453 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 453 L C 1.921 178.827 176.870 0.059 0.000 1.099 453 L CA 0.012 54.865 54.840 0.021 0.000 0.872 453 L CB -0.205 41.856 42.059 0.003 0.000 1.088 453 L HN -0.025 nan 8.230 nan 0.000 0.479 454 Y N 1.729 121.995 120.300 -0.056 0.000 2.256 454 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 454 Y C 2.824 178.751 175.900 0.045 0.000 1.155 454 Y CA 1.326 59.428 58.100 0.004 0.000 1.203 454 Y CB -0.210 38.292 38.460 0.070 0.000 0.980 454 Y HN 0.283 nan 8.280 nan 0.000 0.530 455 S N -0.888 114.804 115.700 -0.014 0.000 2.474 455 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 455 S C 1.502 176.043 174.600 -0.098 0.000 0.997 455 S CA 1.159 59.316 58.200 -0.071 0.000 0.949 455 S CB -0.442 62.761 63.200 0.006 0.000 0.766 455 S HN 0.662 nan 8.310 nan 0.000 0.517 456 Q N 0.579 120.329 119.800 -0.083 0.000 2.403 456 Q HA 0.233 4.572 4.340 -0.000 0.000 0.203 456 Q C -0.516 175.426 176.000 -0.097 0.000 0.932 456 Q CA 0.020 55.782 55.803 -0.069 0.000 0.945 456 Q CB 0.331 29.045 28.738 -0.041 0.000 1.045 456 Q HN 0.398 nan 8.270 nan 0.000 0.511 457 V N 1.929 121.737 119.914 -0.177 0.000 2.368 457 V HA 0.059 4.179 4.120 -0.000 0.000 0.266 457 V C 0.990 176.997 176.094 -0.144 0.000 1.045 457 V CA 0.527 62.722 62.300 -0.174 0.000 0.899 457 V CB 0.911 32.574 31.823 -0.268 0.000 1.006 457 V HN 0.335 nan 8.190 nan 0.000 0.470 458 T N -0.813 113.701 114.554 -0.067 0.000 2.986 458 T HA 0.230 4.580 4.350 -0.000 0.000 0.264 458 T C 0.148 174.863 174.700 0.025 0.000 0.964 458 T CA 0.179 62.264 62.100 -0.025 0.000 0.895 458 T CB 0.346 69.196 68.868 -0.030 0.000 1.163 458 T HN 0.690 nan 8.240 nan 0.000 0.517 459 D N -0.577 119.820 120.400 -0.005 0.000 2.838 459 D HA 0.302 4.942 4.640 -0.000 0.000 0.334 459 D C 1.210 177.284 176.300 -0.377 0.000 1.315 459 D CA -0.144 53.830 54.000 -0.043 0.000 0.917 459 D CB 0.866 41.634 40.800 -0.053 0.000 1.435 459 D HN 0.002 nan 8.370 nan 0.000 0.517 460 G N -0.327 108.047 108.800 -0.709 0.000 2.408 460 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 460 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 460 G C 0.996 175.594 174.900 -0.504 0.000 1.150 460 G CA 0.936 45.354 45.100 -1.137 0.000 0.776 460 G HN 0.506 nan 8.290 nan 0.000 0.542 461 D N 0.741 120.970 120.400 -0.285 0.000 2.097 461 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 461 D C 3.008 179.226 176.300 -0.136 0.000 0.984 461 D CA 1.607 55.505 54.000 -0.169 0.000 0.826 461 D CB -0.168 40.561 40.800 -0.118 0.000 0.973 461 D HN 0.425 nan 8.370 nan 0.000 0.460 462 S N -0.330 115.293 115.700 -0.128 0.000 2.447 462 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 462 S C 2.112 176.672 174.600 -0.066 0.000 1.006 462 S CA 1.178 59.327 58.200 -0.086 0.000 0.957 462 S CB -0.394 62.761 63.200 -0.074 0.000 0.773 462 S HN 0.220 nan 8.310 nan 0.000 0.507 463 G N 1.756 110.495 108.800 -0.101 0.000 2.394 463 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.214 463 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.214 463 G C 1.321 176.230 174.900 0.015 0.000 1.176 463 G CA 0.727 45.823 45.100 -0.007 0.000 0.786 463 G HN 0.462 nan 8.290 nan 0.000 0.533 464 L N 0.545 121.737 121.223 -0.052 0.000 2.046 464 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 464 L C 2.680 179.547 176.870 -0.004 0.000 1.077 464 L CA 1.876 56.706 54.840 -0.016 0.000 0.747 464 L CB -0.433 41.595 42.059 -0.051 0.000 0.896 464 L HN 0.181 nan 8.230 nan 0.000 0.432 465 R N -1.023 119.462 120.500 -0.026 0.000 2.081 465 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 465 R C 2.100 178.400 176.300 -0.001 0.000 1.131 465 R CA 1.789 57.875 56.100 -0.022 0.000 0.960 465 R CB -0.293 29.983 30.300 -0.040 0.000 0.856 465 R HN 0.355 nan 8.270 nan 0.000 0.436 466 V N 0.998 120.920 119.914 0.013 0.000 2.407 466 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 466 V C 2.455 178.577 176.094 0.047 0.000 1.055 466 V CA 1.855 64.174 62.300 0.031 0.000 1.049 466 V CB -0.542 31.315 31.823 0.057 0.000 0.662 466 V HN 0.514 nan 8.190 nan 0.000 0.455 467 A N -0.294 122.564 122.820 0.063 0.000 1.877 467 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 467 A C 2.366 179.994 177.584 0.073 0.000 1.186 467 A CA 2.028 54.110 52.037 0.076 0.000 0.620 467 A CB -0.633 18.421 19.000 0.090 0.000 0.822 467 A HN 0.339 nan 8.150 nan 0.000 0.443 468 V N -0.081 119.871 119.914 0.064 0.000 2.358 468 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 468 V C 2.481 178.637 176.094 0.103 0.000 1.047 468 V CA 2.268 64.616 62.300 0.080 0.000 1.035 468 V CB -0.702 31.154 31.823 0.056 0.000 0.658 468 V HN 0.749 nan 8.190 nan 0.000 0.452 469 E N 0.123 120.362 120.200 0.065 0.000 2.106 469 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 469 E C 2.250 178.922 176.600 0.120 0.000 0.984 469 E CA 1.199 57.640 56.400 0.068 0.000 0.806 469 E CB -0.202 29.504 29.700 0.010 0.000 0.750 469 E HN 0.578 nan 8.360 nan 0.000 0.458 470 A N 0.591 123.463 122.820 0.086 0.000 1.902 470 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 470 A C 2.026 179.675 177.584 0.108 0.000 1.181 470 A CA 0.908 52.993 52.037 0.080 0.000 0.623 470 A CB -0.452 18.575 19.000 0.044 0.000 0.818 470 A HN 0.271 nan 8.150 nan 0.000 0.443 471 L N -1.893 119.398 121.223 0.114 0.000 2.083 471 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 471 L C 2.298 179.239 176.870 0.118 0.000 1.083 471 L CA 1.768 56.673 54.840 0.108 0.000 0.752 471 L CB -1.274 40.847 42.059 0.104 0.000 0.899 471 L HN 0.600 nan 8.230 nan 0.000 0.433 472 Y N 0.235 120.554 120.300 0.031 0.000 2.181 472 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 472 Y C 2.348 178.248 175.900 0.001 0.000 1.146 472 Y CA 1.800 59.911 58.100 0.018 0.000 1.164 472 Y CB 0.011 38.484 38.460 0.021 0.000 0.982 472 Y HN 0.233 nan 8.280 nan 0.000 0.515 473 D N -0.307 120.197 120.400 0.174 0.000 2.183 473 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 473 D C 2.173 178.469 176.300 -0.007 0.000 0.969 473 D CA 1.138 55.188 54.000 0.084 0.000 0.842 473 D CB -0.238 40.633 40.800 0.119 0.000 0.957 473 D HN 0.483 nan 8.370 nan 0.000 0.484 474 A N 0.961 123.809 122.820 0.047 0.000 1.898 474 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 474 A C 2.301 179.851 177.584 -0.058 0.000 1.181 474 A CA 1.844 53.927 52.037 0.076 0.000 0.620 474 A CB -0.550 18.531 19.000 0.136 0.000 0.819 474 A HN 0.213 nan 8.150 nan 0.000 0.442 475 A N -0.287 122.470 122.820 -0.105 0.000 1.972 475 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 475 A C 1.831 179.268 177.584 -0.244 0.000 1.169 475 A CA 2.031 53.969 52.037 -0.165 0.000 0.635 475 A CB -0.581 18.300 19.000 -0.198 0.000 0.810 475 A HN 0.461 nan 8.150 nan 0.000 0.446 476 D N -0.390 119.826 120.400 -0.308 0.000 2.178 476 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 476 D C 0.676 176.788 176.300 -0.314 0.000 0.974 476 D CA 1.307 55.123 54.000 -0.306 0.000 0.841 476 D CB -0.038 40.605 40.800 -0.262 0.000 0.953 476 D HN 0.374 nan 8.370 nan 0.000 0.478 477 D N -0.993 119.134 120.400 -0.455 0.000 2.441 477 D HA 0.088 4.727 4.640 -0.000 0.000 0.210 477 D C -0.522 175.416 176.300 -0.603 0.000 1.102 477 D CA 0.030 53.595 54.000 -0.725 0.000 0.840 477 D CB 0.560 40.483 40.800 -1.462 0.000 0.990 477 D HN 0.143 nan 8.370 nan 0.000 0.505 478 D N -0.402 119.815 120.400 -0.306 0.000 2.542 478 D HA 0.097 4.737 4.640 -0.000 0.000 0.252 478 D C 1.073 177.340 176.300 -0.056 0.000 1.222 478 D CA -0.422 53.543 54.000 -0.060 0.000 0.895 478 D CB 1.477 42.363 40.800 0.144 0.000 1.207 478 D HN -0.173 nan 8.370 nan 0.000 0.558 479 S N 2.509 118.183 115.700 -0.042 0.000 2.474 479 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 479 S C 1.784 176.370 174.600 -0.023 0.000 0.997 479 S CA 0.689 58.864 58.200 -0.042 0.000 0.949 479 S CB -0.106 63.074 63.200 -0.033 0.000 0.766 479 S HN 0.448 nan 8.310 nan 0.000 0.517 480 A N 0.740 123.559 122.820 -0.000 0.000 2.208 480 A HA 0.301 4.621 4.320 -0.000 0.000 0.209 480 A C 0.976 178.561 177.584 0.002 0.000 1.161 480 A CA 0.411 52.451 52.037 0.005 0.000 0.782 480 A CB -0.302 18.709 19.000 0.019 0.000 0.816 480 A HN 0.456 nan 8.150 nan 0.000 0.477 481 T N 0.500 115.052 114.554 -0.003 0.000 2.771 481 T HA 0.523 4.873 4.350 -0.000 0.000 0.281 481 T C 0.256 174.934 174.700 -0.037 0.000 0.982 481 T CA -0.016 62.081 62.100 -0.006 0.000 0.978 481 T CB 1.519 70.396 68.868 0.014 0.000 0.930 481 T HN 0.307 nan 8.240 nan 0.000 0.447 482 G N 1.730 110.509 108.800 -0.034 0.000 2.338 482 G HA2 0.552 4.512 3.960 -0.000 0.000 0.298 482 G HA3 0.552 4.512 3.960 -0.000 0.000 0.298 482 G C 0.452 175.314 174.900 -0.064 0.000 1.140 482 G CA -0.619 44.448 45.100 -0.055 0.000 0.860 482 G HN 0.863 nan 8.290 nan 0.000 0.470 483 G N 1.908 110.647 108.800 -0.102 0.000 2.616 483 G HA2 0.590 4.550 3.960 -0.000 0.000 0.268 483 G HA3 0.590 4.550 3.960 -0.000 0.000 0.268 483 G C -2.073 172.785 174.900 -0.070 0.000 1.213 483 G CA -1.004 44.028 45.100 -0.113 0.000 0.926 483 G HN 0.572 nan 8.290 nan 0.000 0.523 484 P HA 0.115 nan 4.420 nan 0.000 0.271 484 P C -1.035 176.144 177.300 -0.202 0.000 1.226 484 P CA -0.100 62.947 63.100 -0.087 0.000 0.765 484 P CB 1.244 33.057 31.700 0.188 0.000 0.835 485 D N 3.668 123.832 120.400 -0.394 0.000 2.441 485 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 485 D C 0.904 176.976 176.300 -0.380 0.000 1.156 485 D CA -0.418 53.401 54.000 -0.301 0.000 0.896 485 D CB 0.439 41.090 40.800 -0.247 0.000 1.028 485 D HN 0.003 nan 8.370 nan 0.000 0.509 486 L N 3.847 124.964 121.223 -0.175 0.000 2.291 486 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 486 L C 2.293 179.153 176.870 -0.017 0.000 1.120 486 L CA 0.669 55.487 54.840 -0.036 0.000 0.799 486 L CB -0.313 41.788 42.059 0.072 0.000 0.925 486 L HN 0.338 nan 8.230 nan 0.000 0.446 487 V N -0.838 119.048 119.914 -0.046 0.000 2.323 487 V HA -0.180 3.939 4.120 -0.000 0.000 0.244 487 V C 2.438 178.514 176.094 -0.031 0.000 1.041 487 V CA 1.493 63.777 62.300 -0.026 0.000 1.025 487 V CB -0.417 31.389 31.823 -0.028 0.000 0.656 487 V HN 0.376 nan 8.190 nan 0.000 0.451 488 R N -0.263 120.196 120.500 -0.068 0.000 2.254 488 R HA 0.237 4.577 4.340 -0.000 0.000 0.195 488 R C 1.495 177.764 176.300 -0.053 0.000 0.957 488 R CA 0.679 56.745 56.100 -0.057 0.000 1.024 488 R CB 0.267 30.525 30.300 -0.070 0.000 0.952 488 R HN 0.587 nan 8.270 nan 0.000 0.484 489 G N 1.814 110.552 108.800 -0.103 0.000 2.182 489 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 489 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 489 G C -0.050 174.760 174.900 -0.150 0.000 1.042 489 G CA -0.192 44.896 45.100 -0.019 0.000 0.775 489 G HN 0.204 nan 8.290 nan 0.000 0.501 490 I N -0.205 120.091 120.570 -0.456 0.000 2.354 490 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 490 I C 0.019 175.717 176.117 -0.699 0.000 0.989 490 I CA -0.924 60.170 61.300 -0.343 0.000 1.188 490 I CB 1.040 38.930 38.000 -0.182 0.000 1.342 490 I HN -0.020 nan 8.210 nan 0.000 0.457 491 F N 5.405 125.363 119.950 0.013 0.000 2.620 491 F HA 0.567 5.095 4.527 0.000 0.000 0.320 491 F C -2.303 173.505 175.800 0.013 0.000 1.069 491 F CA -2.472 55.539 58.000 0.018 0.000 0.953 491 F CB 1.121 40.132 39.000 0.018 0.000 1.322 491 F HN 0.187 nan 8.300 nan 0.000 0.479 492 P HA 0.117 nan 4.420 nan 0.000 0.269 492 P C -0.569 176.791 177.300 0.101 0.000 1.217 492 P CA -0.112 63.056 63.100 0.114 0.000 0.783 492 P CB 0.423 32.192 31.700 0.116 0.000 0.898 493 T N -1.075 113.508 114.554 0.048 0.000 2.929 493 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 493 T C -0.560 174.152 174.700 0.020 0.000 1.014 493 T CA -0.764 61.350 62.100 0.023 0.000 1.051 493 T CB 1.431 70.282 68.868 -0.029 0.000 1.028 493 T HN 0.439 nan 8.240 nan 0.000 0.485 494 A N 1.344 124.175 122.820 0.019 0.000 2.572 494 A HA 0.760 5.080 4.320 -0.000 0.000 0.295 494 A C -1.201 176.401 177.584 0.031 0.000 1.072 494 A CA -0.825 51.231 52.037 0.031 0.000 0.691 494 A CB 1.869 20.894 19.000 0.042 0.000 1.291 494 A HN 0.903 nan 8.150 nan 0.000 0.404 495 V N 1.797 121.743 119.914 0.053 0.000 2.709 495 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 495 V C -0.737 175.414 176.094 0.095 0.000 1.062 495 V CA -0.349 61.989 62.300 0.063 0.000 0.901 495 V CB 1.764 33.629 31.823 0.070 0.000 1.003 495 V HN 0.815 nan 8.190 nan 0.000 0.425 496 I N 5.454 126.079 120.570 0.092 0.000 2.433 496 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 496 I C -1.144 175.047 176.117 0.124 0.000 1.001 496 I CA -0.579 60.807 61.300 0.144 0.000 1.119 496 I CB 1.316 39.390 38.000 0.122 0.000 1.289 496 I HN 0.560 nan 8.210 nan 0.000 0.438 497 I N 7.105 127.770 120.570 0.159 0.000 2.447 497 I HA 0.453 4.622 4.170 -0.000 0.000 0.287 497 I C -1.141 175.002 176.117 0.042 0.000 1.023 497 I CA -0.517 60.840 61.300 0.095 0.000 1.083 497 I CB 1.587 39.678 38.000 0.151 0.000 1.245 497 I HN 0.532 nan 8.210 nan 0.000 0.434 498 D N 4.724 125.048 120.400 -0.128 0.000 2.837 498 D HA 0.448 5.088 4.640 -0.000 0.000 0.294 498 D C 0.842 176.645 176.300 -0.828 0.000 1.158 498 D CA -0.596 53.144 54.000 -0.434 0.000 1.073 498 D CB 0.747 41.465 40.800 -0.135 0.000 1.419 498 D HN 0.351 nan 8.370 nan 0.000 0.584 499 A N -0.643 121.639 122.820 -0.897 0.000 2.076 499 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 499 A C 1.173 178.715 177.584 -0.070 0.000 1.160 499 A CA 1.515 53.236 52.037 -0.527 0.000 0.653 499 A CB -0.712 18.162 19.000 -0.209 0.000 0.801 499 A HN 0.508 nan 8.150 nan 0.000 0.455 500 D N -0.808 119.531 120.400 -0.102 0.000 2.340 500 D HA 0.346 4.986 4.640 -0.000 0.000 0.220 500 D C 1.084 177.296 176.300 -0.146 0.000 1.039 500 D CA 1.210 55.176 54.000 -0.056 0.000 0.866 500 D CB 0.227 40.998 40.800 -0.050 0.000 0.913 500 D HN 0.593 nan 8.370 nan 0.000 0.523 501 G N 0.589 109.232 108.800 -0.262 0.000 2.566 501 G HA2 0.074 4.034 3.960 -0.000 0.000 0.599 501 G HA3 0.074 4.034 3.960 -0.000 0.000 0.599 501 G C -0.623 174.111 174.900 -0.277 0.000 1.292 501 G CA -0.497 44.268 45.100 -0.558 0.000 0.922 501 G HN 0.327 nan 8.290 nan 0.000 0.514 502 A N -0.923 121.744 122.820 -0.255 0.000 2.320 502 A HA 0.777 5.097 4.320 -0.000 0.000 0.287 502 A C 0.283 177.832 177.584 -0.058 0.000 1.181 502 A CA 0.337 52.320 52.037 -0.089 0.000 0.831 502 A CB 1.308 20.282 19.000 -0.043 0.000 1.102 502 A HN 2.248 nan 8.150 nan 0.000 0.513 503 V N 3.000 122.905 119.914 -0.016 0.000 2.789 503 V HA 0.366 4.485 4.120 -0.000 0.000 0.311 503 V C -1.197 174.906 176.094 0.014 0.000 1.073 503 V CA -0.905 61.390 62.300 -0.007 0.000 0.921 503 V CB 2.138 33.952 31.823 -0.015 0.000 1.009 503 V HN 0.915 nan 8.190 nan 0.000 0.426 504 D N 4.139 124.547 120.400 0.013 0.000 2.325 504 D HA 0.239 4.879 4.640 -0.000 0.000 0.251 504 D C -0.055 176.251 176.300 0.010 0.000 1.196 504 D CA 0.213 54.223 54.000 0.017 0.000 0.866 504 D CB 1.738 42.550 40.800 0.020 0.000 1.101 504 D HN 0.353 nan 8.370 nan 0.000 0.476 505 V N 5.971 125.892 119.914 0.012 0.000 2.529 505 V HA 0.060 4.180 4.120 -0.000 0.000 0.292 505 V C -1.514 174.578 176.094 -0.003 0.000 1.028 505 V CA -0.994 61.307 62.300 0.001 0.000 1.074 505 V CB 0.330 32.154 31.823 0.003 0.000 0.958 505 V HN 0.433 nan 8.190 nan 0.000 0.481 506 P HA 0.147 nan 4.420 nan 0.000 0.271 506 P C 0.813 178.097 177.300 -0.028 0.000 1.216 506 P CA -0.226 62.865 63.100 -0.015 0.000 0.776 506 P CB 1.060 32.747 31.700 -0.022 0.000 0.881 507 E N 1.399 121.591 120.200 -0.014 0.000 2.086 507 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 507 E C 1.944 178.461 176.600 -0.139 0.000 1.012 507 E CA 2.041 58.426 56.400 -0.025 0.000 0.812 507 E CB -0.429 29.297 29.700 0.042 0.000 0.743 507 E HN 0.486 nan 8.360 nan 0.000 0.453 508 S N 0.670 116.303 115.700 -0.111 0.000 2.389 508 S HA -0.269 4.201 4.470 -0.000 0.000 0.231 508 S C 1.920 176.415 174.600 -0.175 0.000 1.052 508 S CA 1.804 59.920 58.200 -0.140 0.000 1.053 508 S CB -0.335 62.817 63.200 -0.080 0.000 0.886 508 S HN 0.230 nan 8.310 nan 0.000 0.456 509 R N 0.511 120.929 120.500 -0.136 0.000 2.100 509 R HA 0.242 4.582 4.340 -0.000 0.000 0.220 509 R C 2.172 178.383 176.300 -0.148 0.000 1.091 509 R CA 0.689 56.715 56.100 -0.123 0.000 0.986 509 R CB -0.165 30.087 30.300 -0.081 0.000 0.888 509 R HN 0.390 nan 8.270 nan 0.000 0.444 510 I N 0.411 120.886 120.570 -0.158 0.000 2.439 510 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 510 I C 2.307 178.234 176.117 -0.317 0.000 1.139 510 I CA 0.934 62.149 61.300 -0.141 0.000 1.438 510 I CB -0.191 37.783 38.000 -0.044 0.000 1.085 510 I HN 0.255 nan 8.210 nan 0.000 0.427 511 A N 0.481 122.914 122.820 -0.645 0.000 1.902 511 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 511 A C 2.304 179.576 177.584 -0.519 0.000 1.181 511 A CA 1.932 53.258 52.037 -1.185 0.000 0.623 511 A CB -0.572 17.636 19.000 -1.320 0.000 0.818 511 A HN 0.496 nan 8.150 nan 0.000 0.443 512 E N -0.744 119.269 120.200 -0.312 0.000 2.072 512 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 512 E C 1.697 178.217 176.600 -0.132 0.000 0.985 512 E CA 1.048 57.342 56.400 -0.176 0.000 0.801 512 E CB -0.149 29.470 29.700 -0.136 0.000 0.750 512 E HN 0.353 nan 8.360 nan 0.000 0.452 513 L N 0.646 121.792 121.223 -0.129 0.000 2.201 513 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 513 L C 2.239 179.066 176.870 -0.073 0.000 1.105 513 L CA 1.647 56.434 54.840 -0.089 0.000 0.775 513 L CB -0.812 41.203 42.059 -0.074 0.000 0.913 513 L HN 0.232 nan 8.230 nan 0.000 0.440 514 A N -0.668 122.119 122.820 -0.055 0.000 1.872 514 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 514 A C 2.401 179.990 177.584 0.008 0.000 1.187 514 A CA 1.096 53.155 52.037 0.036 0.000 0.614 514 A CB -0.361 18.780 19.000 0.235 0.000 0.826 514 A HN 0.333 nan 8.150 nan 0.000 0.442 515 R N -0.345 120.157 120.500 0.003 0.000 2.152 515 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 515 R C 2.280 178.557 176.300 -0.038 0.000 1.117 515 R CA 1.064 57.167 56.100 0.005 0.000 0.981 515 R CB -0.385 29.916 30.300 0.002 0.000 0.870 515 R HN 0.519 nan 8.270 nan 0.000 0.451 516 A N 0.978 123.760 122.820 -0.063 0.000 1.930 516 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 516 A C 2.069 179.592 177.584 -0.102 0.000 1.176 516 A CA 0.853 52.847 52.037 -0.072 0.000 0.632 516 A CB -0.200 18.758 19.000 -0.070 0.000 0.819 516 A HN 0.138 nan 8.150 nan 0.000 0.445 517 I N -0.493 119.985 120.570 -0.154 0.000 2.353 517 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 517 I C 2.228 178.173 176.117 -0.287 0.000 1.119 517 I CA 0.918 62.065 61.300 -0.255 0.000 1.417 517 I CB -0.220 37.536 38.000 -0.407 0.000 1.078 517 I HN 0.279 nan 8.210 nan 0.000 0.421 518 I N 0.308 120.742 120.570 -0.226 0.000 2.113 518 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 518 I C 2.588 178.671 176.117 -0.057 0.000 1.070 518 I CA 1.356 62.589 61.300 -0.113 0.000 1.332 518 I CB -0.390 37.610 38.000 0.001 0.000 1.044 518 I HN 0.178 nan 8.210 nan 0.000 0.402 519 E N 0.176 120.350 120.200 -0.045 0.000 2.209 519 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 519 E C 2.263 178.842 176.600 -0.035 0.000 0.993 519 E CA 1.540 57.923 56.400 -0.029 0.000 0.819 519 E CB -0.121 29.564 29.700 -0.026 0.000 0.745 519 E HN 0.377 nan 8.360 nan 0.000 0.477 520 S N 0.025 115.692 115.700 -0.055 0.000 2.395 520 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 520 S C 1.860 176.435 174.600 -0.041 0.000 1.027 520 S CA 0.441 58.611 58.200 -0.050 0.000 0.965 520 S CB 0.120 63.281 63.200 -0.066 0.000 0.812 520 S HN 0.155 nan 8.310 nan 0.000 0.482 521 R N 1.239 121.709 120.500 -0.049 0.000 2.193 521 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 521 R C 1.146 177.447 176.300 0.000 0.000 1.055 521 R CA 0.786 56.874 56.100 -0.020 0.000 0.995 521 R CB -0.017 30.275 30.300 -0.014 0.000 0.893 521 R HN 0.552 nan 8.270 nan 0.000 0.459 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.207 63.200 0.011 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517