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 3h6i_1_H DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL XXXXXXXXXL 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 0.049 0.000 1.109 302 T CA 0.000 62.129 62.100 0.049 0.000 1.349 302 T CB 0.000 68.907 68.868 0.064 0.000 0.612 303 I N 3.387 123.988 120.570 0.052 0.000 2.433 303 I HA 0.699 4.869 4.170 0.000 0.000 0.292 303 I C 0.244 176.405 176.117 0.072 0.000 1.001 303 I CA -1.094 60.241 61.300 0.059 0.000 1.119 303 I CB 1.593 39.627 38.000 0.057 0.000 1.289 303 I HN 0.593 nan 8.210 nan 0.000 0.438 304 V N 2.284 122.247 119.914 0.081 0.000 2.864 304 V HA 1.048 5.168 4.120 0.000 0.000 0.314 304 V C -0.370 175.790 176.094 0.110 0.000 1.073 304 V CA -0.654 61.704 62.300 0.096 0.000 0.956 304 V CB 1.789 33.666 31.823 0.091 0.000 1.023 304 V HN 0.929 nan 8.190 nan 0.000 0.435 305 A N 4.346 127.244 122.820 0.129 0.000 2.486 305 A HA 0.968 5.288 4.320 0.000 0.000 0.300 305 A C -1.097 176.589 177.584 0.170 0.000 1.048 305 A CA -0.594 51.529 52.037 0.143 0.000 0.696 305 A CB 1.685 20.765 19.000 0.133 0.000 1.278 305 A HN 2.193 nan 8.150 nan 0.000 0.405 306 L N -1.189 120.153 121.223 0.198 0.000 2.466 306 L HA 0.767 5.107 4.340 0.000 0.000 0.258 306 L C -0.749 176.285 176.870 0.272 0.000 0.973 306 L CA -0.783 54.206 54.840 0.248 0.000 0.826 306 L CB 1.606 43.855 42.059 0.317 0.000 1.372 306 L HN 0.495 nan 8.230 nan 0.000 0.409 307 K N 1.674 122.238 120.400 0.273 0.000 2.172 307 K HA 0.614 4.934 4.320 0.000 0.000 0.276 307 K C -1.404 175.388 176.600 0.320 0.000 1.013 307 K CA -0.482 55.928 56.287 0.205 0.000 0.913 307 K CB 1.245 33.818 32.500 0.123 0.000 1.055 307 K HN 0.732 nan 8.250 nan 0.000 0.461 308 Y N -0.151 120.249 120.300 0.167 0.000 2.605 308 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 308 Y C -2.971 172.980 175.900 0.084 0.000 1.036 308 Y CA -3.755 54.408 58.100 0.104 0.000 1.065 308 Y CB 0.557 39.063 38.460 0.078 0.000 1.288 308 Y HN 0.391 nan 8.280 nan 0.000 0.481 309 P HA 0.211 nan 4.420 nan 0.000 0.266 309 P C 0.632 177.968 177.300 0.061 0.000 1.215 309 P CA 2.040 65.195 63.100 0.092 0.000 0.763 309 P CB 0.756 32.530 31.700 0.123 0.000 0.806 310 G N 2.131 110.908 108.800 -0.039 0.000 2.179 310 G HA2 -0.037 3.923 3.960 0.000 0.000 0.260 310 G HA3 -0.037 3.923 3.960 0.000 0.000 0.260 310 G C 0.386 175.217 174.900 -0.115 0.000 0.977 310 G CA -0.196 44.916 45.100 0.021 0.000 0.641 310 G HN 0.952 nan 8.290 nan 0.000 0.533 311 G N -2.441 105.945 108.800 -0.689 0.000 2.548 311 G HA2 0.704 4.665 3.960 0.000 0.000 0.301 311 G HA3 0.704 4.665 3.960 0.000 0.000 0.301 311 G C -1.542 172.878 174.900 -0.800 0.000 1.349 311 G CA 0.300 44.876 45.100 -0.874 0.000 0.792 311 G HN 1.444 nan 8.290 nan 0.000 0.481 312 V N -0.895 118.907 119.914 -0.186 0.000 2.925 312 V HA 0.823 4.943 4.120 0.000 0.000 0.311 312 V C -1.156 175.120 176.094 0.303 0.000 1.104 312 V CA -0.767 61.591 62.300 0.097 0.000 0.954 312 V CB 1.940 33.817 31.823 0.090 0.000 1.022 312 V HN 1.311 nan 8.190 nan 0.000 0.427 313 V N 7.502 127.601 119.914 0.308 0.000 2.588 313 V HA 0.715 4.835 4.120 0.000 0.000 0.304 313 V C -0.650 175.550 176.094 0.176 0.000 1.042 313 V CA -0.530 61.914 62.300 0.239 0.000 0.877 313 V CB 1.755 33.706 31.823 0.214 0.000 0.996 313 V HN 0.998 nan 8.190 nan 0.000 0.425 314 M N 6.578 126.263 119.600 0.141 0.000 2.321 314 M HA 0.875 5.355 4.480 0.000 0.000 0.315 314 M C -0.846 175.508 176.300 0.090 0.000 1.052 314 M CA -0.371 55.000 55.300 0.119 0.000 0.936 314 M CB 1.707 34.381 32.600 0.123 0.000 1.639 314 M HN 0.885 nan 8.290 nan 0.000 0.433 315 A N 3.127 125.996 122.820 0.082 0.000 2.475 315 A HA 0.942 5.262 4.320 0.000 0.000 0.301 315 A C -0.804 176.814 177.584 0.057 0.000 1.059 315 A CA -0.543 51.532 52.037 0.063 0.000 0.710 315 A CB 1.813 20.854 19.000 0.068 0.000 1.288 315 A HN 0.932 nan 8.150 nan 0.000 0.408 316 G N 0.955 109.779 108.800 0.040 0.000 2.571 316 G HA2 0.572 4.532 3.960 0.000 0.000 0.304 316 G HA3 0.572 4.532 3.960 0.000 0.000 0.304 316 G C -0.778 174.141 174.900 0.032 0.000 1.314 316 G CA -0.326 44.795 45.100 0.034 0.000 0.975 316 G HN 0.877 nan 8.290 nan 0.000 0.485 317 D N -0.115 120.304 120.400 0.031 0.000 2.380 317 D HA 0.188 4.828 4.640 0.000 0.000 0.254 317 D C 0.176 176.483 176.300 0.011 0.000 1.288 317 D CA -0.468 53.545 54.000 0.023 0.000 1.008 317 D CB 1.193 42.002 40.800 0.014 0.000 1.099 317 D HN 0.231 nan 8.370 nan 0.000 0.537 318 R N -0.895 119.605 120.500 -0.001 0.000 2.535 318 R HA 0.170 4.510 4.340 0.000 0.000 0.323 318 R C 0.665 176.960 176.300 -0.009 0.000 0.979 318 R CA -0.426 55.670 56.100 -0.006 0.000 1.120 318 R CB -0.043 30.247 30.300 -0.018 0.000 1.306 318 R HN 0.489 nan 8.270 nan 0.000 0.540 319 R N 1.476 121.970 120.500 -0.010 0.000 2.528 319 R HA 0.348 4.688 4.340 0.000 0.000 0.271 319 R C -0.530 175.769 176.300 -0.000 0.000 1.056 319 R CA 0.004 56.097 56.100 -0.012 0.000 1.117 319 R CB 0.934 31.222 30.300 -0.020 0.000 1.085 319 R HN 0.087 nan 8.270 nan 0.000 0.530 320 S N 0.458 116.157 115.700 -0.001 0.000 2.536 320 S HA 0.519 4.989 4.470 0.000 0.000 0.271 320 S C -1.097 173.503 174.600 -0.000 0.000 1.134 320 S CA -0.704 57.498 58.200 0.004 0.000 0.897 320 S CB 1.937 65.143 63.200 0.011 0.000 1.094 320 S HN 0.754 nan 8.310 nan 0.000 0.473 321 T N -0.554 114.001 114.554 0.001 0.000 2.903 321 T HA 0.699 5.049 4.350 0.000 0.000 0.299 321 T C -1.174 173.526 174.700 0.001 0.000 1.093 321 T CA -0.621 61.478 62.100 -0.001 0.000 1.002 321 T CB 1.855 70.722 68.868 -0.002 0.000 1.127 321 T HN 0.710 nan 8.240 nan 0.000 0.488 322 Q N 1.178 120.978 119.800 0.000 0.000 2.523 322 Q HA 0.578 4.918 4.340 0.000 0.000 0.251 322 Q C 0.726 176.726 176.000 -0.000 0.000 1.033 322 Q CA 0.528 56.332 55.803 0.001 0.000 0.746 322 Q CB 0.233 28.971 28.738 0.001 0.000 1.189 322 Q HN 1.514 nan 8.270 nan 0.000 0.508 323 G N 3.986 112.786 108.800 0.000 0.000 2.543 323 G HA2 -0.383 3.577 3.960 0.000 0.000 0.286 323 G HA3 -0.383 3.577 3.960 0.000 0.000 0.286 323 G C 0.628 175.527 174.900 -0.001 0.000 1.153 323 G CA 0.236 45.336 45.100 0.000 0.000 0.968 323 G HN 0.551 nan 8.290 nan 0.000 0.544 324 N N 0.784 119.483 118.700 -0.003 0.000 2.392 324 N HA 0.175 4.915 4.740 0.000 0.000 0.177 324 N C 1.206 176.711 175.510 -0.008 0.000 1.066 324 N CA 0.452 53.499 53.050 -0.005 0.000 0.895 324 N CB -0.071 38.413 38.487 -0.006 0.000 0.988 324 N HN 0.567 nan 8.380 nan 0.000 0.457 325 M N 1.053 120.650 119.600 -0.006 0.000 2.219 325 M HA 0.163 4.644 4.480 0.000 0.000 0.353 325 M C 0.079 176.374 176.300 -0.008 0.000 1.304 325 M CA 0.102 55.398 55.300 -0.007 0.000 1.115 325 M CB 1.043 33.640 32.600 -0.005 0.000 1.664 325 M HN -0.155 nan 8.290 nan 0.000 0.459 326 I N 2.669 123.232 120.570 -0.012 0.000 2.421 326 I HA -0.035 4.135 4.170 0.000 0.000 0.291 326 I C 1.159 177.270 176.117 -0.009 0.000 1.089 326 I CA 0.150 61.442 61.300 -0.013 0.000 1.354 326 I CB 0.701 38.690 38.000 -0.019 0.000 1.413 326 I HN 0.851 nan 8.210 nan 0.000 0.513 327 S N 3.627 119.323 115.700 -0.006 0.000 2.502 327 S HA 0.319 4.789 4.470 0.000 0.000 0.215 327 S C 0.624 175.223 174.600 -0.001 0.000 1.009 327 S CA 0.017 58.216 58.200 -0.002 0.000 0.908 327 S CB 0.595 63.796 63.200 0.001 0.000 0.801 327 S HN 0.700 nan 8.310 nan 0.000 0.505 328 G N 0.023 108.821 108.800 -0.003 0.000 2.733 328 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 328 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 328 G C -0.383 174.511 174.900 -0.010 0.000 1.422 328 G CA -0.914 44.185 45.100 -0.001 0.000 0.942 328 G HN 0.111 nan 8.290 nan 0.000 0.510 329 R N -0.328 120.164 120.500 -0.013 0.000 2.521 329 R HA 0.181 4.521 4.340 0.000 0.000 0.289 329 R C -0.275 176.009 176.300 -0.027 0.000 0.936 329 R CA 0.428 56.511 56.100 -0.027 0.000 1.089 329 R CB 0.980 31.259 30.300 -0.036 0.000 1.348 329 R HN 0.586 nan 8.270 nan 0.000 0.536 330 D N -0.320 120.075 120.400 -0.009 0.000 2.837 330 D HA 0.088 4.728 4.640 0.000 0.000 0.340 330 D C -0.423 175.886 176.300 0.015 0.000 1.451 330 D CA -0.355 53.644 54.000 -0.001 0.000 0.798 330 D CB 0.492 41.294 40.800 0.003 0.000 1.169 330 D HN -0.254 nan 8.370 nan 0.000 0.449 331 V N 0.959 120.882 119.914 0.016 0.000 2.529 331 V HA 0.116 4.236 4.120 0.000 0.000 0.292 331 V C 0.755 176.865 176.094 0.025 0.000 1.028 331 V CA -0.211 62.110 62.300 0.034 0.000 1.074 331 V CB 0.705 32.548 31.823 0.033 0.000 0.958 331 V HN 0.302 nan 8.190 nan 0.000 0.481 332 R N 4.323 124.848 120.500 0.041 0.000 2.229 332 R HA 0.357 4.697 4.340 0.000 0.000 0.332 332 R C 0.553 176.840 176.300 -0.021 0.000 0.989 332 R CA -0.439 55.631 56.100 -0.049 0.000 0.842 332 R CB 0.607 30.847 30.300 -0.099 0.000 1.119 332 R HN 0.709 nan 8.270 nan 0.000 0.456 333 K N 2.296 122.658 120.400 -0.063 0.000 2.360 333 K HA 0.162 4.482 4.320 0.000 0.000 0.196 333 K C -0.271 176.333 176.600 0.006 0.000 1.049 333 K CA 0.073 56.381 56.287 0.035 0.000 1.049 333 K CB 1.228 33.752 32.500 0.041 0.000 0.881 333 K HN 0.243 nan 8.250 nan 0.000 0.542 334 V N 1.981 121.778 119.914 -0.195 0.000 2.384 334 V HA 0.330 4.450 4.120 0.000 0.000 0.287 334 V C -1.125 174.752 176.094 -0.362 0.000 1.020 334 V CA -0.759 61.461 62.300 -0.133 0.000 0.850 334 V CB 0.521 32.307 31.823 -0.061 0.000 0.987 334 V HN 0.056 nan 8.190 nan 0.000 0.436 335 Y N 3.438 123.800 120.300 0.104 0.000 2.442 335 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 335 Y C 0.200 176.170 175.900 0.116 0.000 0.976 335 Y CA -0.831 57.330 58.100 0.102 0.000 1.040 335 Y CB 1.932 40.455 38.460 0.106 0.000 1.228 335 Y HN 0.465 nan 8.280 nan 0.000 0.451 336 I N 2.743 123.462 120.570 0.248 0.000 2.533 336 I HA 0.008 4.179 4.170 0.000 0.000 0.284 336 I C 0.922 177.153 176.117 0.191 0.000 1.109 336 I CA 0.515 61.924 61.300 0.180 0.000 1.412 336 I CB 0.942 39.010 38.000 0.114 0.000 1.396 336 I HN 0.862 nan 8.210 nan 0.000 0.543 337 T N 0.261 114.928 114.554 0.188 0.000 3.015 337 T HA 0.132 4.482 4.350 0.000 0.000 0.250 337 T C 0.152 174.881 174.700 0.049 0.000 1.057 337 T CA -0.108 62.081 62.100 0.149 0.000 1.066 337 T CB 0.116 69.151 68.868 0.278 0.000 0.959 337 T HN 0.738 nan 8.240 nan 0.000 0.488 338 D N -0.367 120.071 120.400 0.064 0.000 2.713 338 D HA 0.134 4.774 4.640 0.000 0.000 0.306 338 D C -0.623 175.682 176.300 0.009 0.000 1.299 338 D CA -0.476 53.542 54.000 0.030 0.000 0.823 338 D CB 0.442 41.257 40.800 0.025 0.000 1.353 338 D HN -0.234 nan 8.370 nan 0.000 0.447 339 D N -0.931 119.439 120.400 -0.050 0.000 2.265 339 D HA -0.100 4.540 4.640 0.000 0.000 0.208 339 D C 0.431 176.416 176.300 -0.526 0.000 0.977 339 D CA 1.421 55.250 54.000 -0.285 0.000 0.871 339 D CB 0.017 40.608 40.800 -0.347 0.000 0.925 339 D HN 0.387 nan 8.370 nan 0.000 0.485 340 Y N -0.967 119.399 120.300 0.110 0.000 2.626 340 Y HA 0.145 4.695 4.550 0.000 0.000 0.248 340 Y C 0.533 176.560 175.900 0.212 0.000 1.147 340 Y CA -0.344 57.849 58.100 0.154 0.000 1.219 340 Y CB 0.897 39.464 38.460 0.178 0.000 1.279 340 Y HN -0.186 nan 8.280 nan 0.000 0.541 341 T N -1.471 113.254 114.554 0.286 0.000 2.906 341 T HA 0.916 5.266 4.350 0.000 0.000 0.295 341 T C -0.718 174.136 174.700 0.257 0.000 1.075 341 T CA -0.912 61.380 62.100 0.319 0.000 1.005 341 T CB 2.371 71.466 68.868 0.378 0.000 1.136 341 T HN 0.051 nan 8.240 nan 0.000 0.498 342 A N 1.437 124.425 122.820 0.279 0.000 2.517 342 A HA 0.830 5.150 4.320 0.000 0.000 0.297 342 A C -0.106 177.637 177.584 0.264 0.000 1.050 342 A CA -0.791 51.395 52.037 0.249 0.000 0.694 342 A CB 1.418 20.531 19.000 0.189 0.000 1.277 342 A HN 1.438 nan 8.150 nan 0.000 0.400 343 T N -0.666 114.054 114.554 0.277 0.000 2.885 343 T HA 0.829 5.179 4.350 0.000 0.000 0.285 343 T C 0.059 174.887 174.700 0.214 0.000 1.019 343 T CA -0.210 62.038 62.100 0.247 0.000 1.010 343 T CB 1.907 70.947 68.868 0.287 0.000 1.022 343 T HN 1.744 nan 8.240 nan 0.000 0.466 344 G N 1.584 110.472 108.800 0.147 0.000 2.643 344 G HA2 0.662 4.622 3.960 0.000 0.000 0.305 344 G HA3 0.662 4.622 3.960 0.000 0.000 0.305 344 G C -1.187 173.740 174.900 0.045 0.000 1.387 344 G CA -0.874 44.289 45.100 0.106 0.000 0.982 344 G HN 0.879 nan 8.290 nan 0.000 0.501 345 I N 1.564 122.154 120.570 0.034 0.000 2.498 345 I HA 0.418 4.588 4.170 0.000 0.000 0.290 345 I C 0.428 176.542 176.117 -0.006 0.000 1.032 345 I CA -1.123 60.152 61.300 -0.041 0.000 1.073 345 I CB 2.449 40.385 38.000 -0.107 0.000 1.251 345 I HN 0.579 nan 8.210 nan 0.000 0.426 346 A N 5.254 128.064 122.820 -0.018 0.000 3.056 346 A HA 0.688 5.008 4.320 0.000 0.000 0.274 346 A C 0.398 177.978 177.584 -0.007 0.000 1.661 346 A CA -0.021 52.017 52.037 0.001 0.000 1.363 346 A CB -0.691 18.313 19.000 0.007 0.000 1.139 346 A HN 0.947 nan 8.150 nan 0.000 0.598 347 G N -0.382 108.419 108.800 0.002 0.000 2.911 347 G HA2 0.589 4.549 3.960 0.000 0.000 0.299 347 G HA3 0.589 4.549 3.960 0.000 0.000 0.299 347 G C 0.025 174.938 174.900 0.022 0.000 1.283 347 G CA 0.215 45.317 45.100 0.002 0.000 0.805 347 G HN 0.712 nan 8.290 nan 0.000 0.548 348 T N -1.678 112.890 114.554 0.023 0.000 2.802 348 T HA 0.431 4.781 4.350 0.000 0.000 0.305 348 T C 1.864 176.598 174.700 0.057 0.000 1.053 348 T CA 0.849 62.969 62.100 0.034 0.000 1.058 348 T CB 1.154 70.038 68.868 0.027 0.000 0.988 348 T HN 1.416 nan 8.240 nan 0.000 0.539 349 A N 1.428 124.286 122.820 0.064 0.000 1.948 349 A HA 0.082 4.402 4.320 0.000 0.000 0.220 349 A C 2.655 180.297 177.584 0.095 0.000 1.177 349 A CA 2.099 54.194 52.037 0.097 0.000 0.636 349 A CB -1.564 17.485 19.000 0.082 0.000 0.815 349 A HN 1.249 nan 8.150 nan 0.000 0.449 350 A N -0.735 122.120 122.820 0.060 0.000 1.855 350 A HA 0.041 4.361 4.320 0.000 0.000 0.215 350 A C 2.233 179.846 177.584 0.048 0.000 1.191 350 A CA 1.667 53.729 52.037 0.042 0.000 0.613 350 A CB -1.018 17.999 19.000 0.029 0.000 0.829 350 A HN 0.401 nan 8.150 nan 0.000 0.442 351 V N 0.060 120.006 119.914 0.053 0.000 2.287 351 V HA -0.285 3.835 4.120 0.000 0.000 0.248 351 V C 3.064 179.219 176.094 0.101 0.000 1.053 351 V CA 2.101 64.440 62.300 0.064 0.000 1.027 351 V CB -1.253 30.587 31.823 0.028 0.000 0.646 351 V HN 0.623 nan 8.190 nan 0.000 0.447 352 A N -0.819 122.067 122.820 0.110 0.000 1.902 352 A HA -0.169 4.151 4.320 0.000 0.000 0.217 352 A C 2.442 180.124 177.584 0.164 0.000 1.181 352 A CA 2.089 54.237 52.037 0.184 0.000 0.623 352 A CB -0.706 18.441 19.000 0.245 0.000 0.818 352 A HN 0.324 nan 8.150 nan 0.000 0.443 353 V N -0.158 119.774 119.914 0.030 0.000 2.453 353 V HA -0.128 3.992 4.120 0.000 0.000 0.247 353 V C 2.432 178.406 176.094 -0.200 0.000 1.048 353 V CA 2.207 64.311 62.300 -0.327 0.000 1.049 353 V CB -0.470 31.184 31.823 -0.281 0.000 0.672 353 V HN 0.531 nan 8.190 nan 0.000 0.457 354 E N -0.524 119.648 120.200 -0.046 0.000 2.072 354 E HA -0.196 4.154 4.350 0.000 0.000 0.191 354 E C 1.951 178.552 176.600 0.001 0.000 0.985 354 E CA 1.479 57.865 56.400 -0.023 0.000 0.801 354 E CB -0.403 29.303 29.700 0.010 0.000 0.750 354 E HN 0.682 nan 8.360 nan 0.000 0.452 355 F N 1.450 121.368 119.950 -0.054 0.000 2.113 355 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 355 F C 2.290 178.090 175.800 0.001 0.000 1.103 355 F CA 1.503 59.481 58.000 -0.037 0.000 1.248 355 F CB -0.201 38.772 39.000 -0.046 0.000 0.999 355 F HN -0.008 nan 8.300 nan 0.000 0.475 356 A N 0.260 123.176 122.820 0.159 0.000 1.902 356 A HA -0.218 4.103 4.320 0.000 0.000 0.217 356 A C 2.306 179.890 177.584 0.001 0.000 1.181 356 A CA 1.770 53.883 52.037 0.126 0.000 0.623 356 A CB -0.850 18.200 19.000 0.083 0.000 0.818 356 A HN 0.454 nan 8.150 nan 0.000 0.443 357 R N -0.977 119.465 120.500 -0.097 0.000 2.073 357 R HA -0.125 4.215 4.340 0.000 0.000 0.234 357 R C 2.032 178.276 176.300 -0.092 0.000 1.134 357 R CA 1.676 57.715 56.100 -0.102 0.000 0.952 357 R CB -0.388 29.840 30.300 -0.121 0.000 0.850 357 R HN 0.421 nan 8.270 nan 0.000 0.433 358 L N -0.029 121.118 121.223 -0.126 0.000 2.056 358 L HA -0.163 4.177 4.340 0.000 0.000 0.207 358 L C 1.978 178.774 176.870 -0.123 0.000 1.078 358 L CA 1.721 56.471 54.840 -0.150 0.000 0.749 358 L CB -0.863 41.069 42.059 -0.211 0.000 0.901 358 L HN 0.223 nan 8.230 nan 0.000 0.433 359 Y N 0.170 120.291 120.300 -0.297 0.000 2.200 359 Y HA -0.151 4.400 4.550 0.000 0.000 0.290 359 Y C 2.391 178.228 175.900 -0.105 0.000 1.137 359 Y CA 1.454 59.413 58.100 -0.235 0.000 1.163 359 Y CB -0.667 37.641 38.460 -0.253 0.000 0.988 359 Y HN 0.242 nan 8.280 nan 0.000 0.518 360 A N -0.842 121.913 122.820 -0.108 0.000 1.933 360 A HA -0.141 4.179 4.320 0.000 0.000 0.218 360 A C 2.384 179.895 177.584 -0.122 0.000 1.175 360 A CA 1.946 53.903 52.037 -0.135 0.000 0.628 360 A CB -1.280 17.697 19.000 -0.039 0.000 0.814 360 A HN 0.311 nan 8.150 nan 0.000 0.444 361 V N -0.140 119.716 119.914 -0.098 0.000 2.343 361 V HA -0.263 3.857 4.120 0.000 0.000 0.247 361 V C 2.535 178.591 176.094 -0.063 0.000 1.051 361 V CA 2.401 64.657 62.300 -0.072 0.000 1.036 361 V CB -0.659 31.111 31.823 -0.088 0.000 0.654 361 V HN 0.796 nan 8.190 nan 0.000 0.451 362 E N 0.146 120.279 120.200 -0.111 0.000 2.077 362 E HA -0.200 4.150 4.350 0.000 0.000 0.193 362 E C 2.150 178.728 176.600 -0.036 0.000 0.989 362 E CA 1.400 57.755 56.400 -0.074 0.000 0.800 362 E CB -0.187 29.459 29.700 -0.089 0.000 0.746 362 E HN 0.565 nan 8.360 nan 0.000 0.452 363 L N 0.304 121.416 121.223 -0.186 0.000 2.056 363 L HA -0.129 4.211 4.340 0.000 0.000 0.207 363 L C 2.652 179.529 176.870 0.013 0.000 1.078 363 L CA 1.537 56.287 54.840 -0.150 0.000 0.749 363 L CB -0.393 41.484 42.059 -0.302 0.000 0.901 363 L HN 0.261 nan 8.230 nan 0.000 0.433 364 E N -0.800 119.407 120.200 0.011 0.000 2.285 364 E HA -0.235 4.115 4.350 0.000 0.000 0.194 364 E C 2.046 178.700 176.600 0.090 0.000 0.997 364 E CA 0.507 56.935 56.400 0.046 0.000 0.845 364 E CB 0.156 29.868 29.700 0.020 0.000 0.782 364 E HN 0.446 nan 8.360 nan 0.000 0.491 365 H N -0.893 118.179 119.070 0.004 0.000 2.357 365 H HA -0.167 4.389 4.556 0.000 0.000 0.301 365 H C 1.733 177.074 175.328 0.021 0.000 1.082 365 H CA 2.078 58.128 56.048 0.004 0.000 1.342 365 H CB -0.260 29.502 29.762 0.001 0.000 1.389 365 H HN 0.258 nan 8.280 nan 0.000 0.511 366 Y N 1.113 121.417 120.300 0.007 0.000 2.163 366 Y HA -0.170 4.381 4.550 0.000 0.000 0.288 366 Y C 2.687 178.548 175.900 -0.066 0.000 1.136 366 Y CA 2.059 60.127 58.100 -0.054 0.000 1.147 366 Y CB -0.206 38.244 38.460 -0.017 0.000 0.987 366 Y HN 0.373 nan 8.280 nan 0.000 0.509 367 E N 0.275 120.554 120.200 0.131 0.000 2.085 367 E HA -0.259 4.091 4.350 0.000 0.000 0.194 367 E C 1.961 178.523 176.600 -0.064 0.000 0.994 367 E CA 1.660 58.096 56.400 0.060 0.000 0.801 367 E CB -0.058 29.700 29.700 0.097 0.000 0.743 367 E HN 0.519 nan 8.360 nan 0.000 0.453 368 K N -0.041 120.308 120.400 -0.085 0.000 2.155 368 K HA -0.051 4.269 4.320 0.000 0.000 0.203 368 K C 2.284 178.780 176.600 -0.173 0.000 1.052 368 K CA 0.690 56.914 56.287 -0.105 0.000 0.948 368 K CB 0.038 32.489 32.500 -0.081 0.000 0.728 368 K HN 0.198 nan 8.250 nan 0.000 0.448 369 L N 0.899 121.955 121.223 -0.278 0.000 2.072 369 L HA -0.125 4.215 4.340 0.000 0.000 0.205 369 L C 1.878 178.564 176.870 -0.306 0.000 1.079 369 L CA 1.035 55.686 54.840 -0.316 0.000 0.752 369 L CB -0.043 41.762 42.059 -0.424 0.000 0.906 369 L HN 0.121 nan 8.230 nan 0.000 0.436 370 E N -0.642 119.306 120.200 -0.422 0.000 2.452 370 E HA 0.098 4.449 4.350 0.000 0.000 0.197 370 E C 1.574 178.055 176.600 -0.198 0.000 1.022 370 E CA 0.788 56.961 56.400 -0.379 0.000 0.890 370 E CB 0.647 29.929 29.700 -0.698 0.000 0.918 370 E HN 0.447 nan 8.360 nan 0.000 0.496 371 G N 0.880 109.593 108.800 -0.146 0.000 2.225 371 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 371 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 371 G C 0.253 175.149 174.900 -0.006 0.000 0.988 371 G CA 0.507 45.570 45.100 -0.061 0.000 0.625 371 G HN 0.286 nan 8.290 nan 0.000 0.527 372 V N 1.012 120.938 119.914 0.020 0.000 3.049 372 V HA 0.766 4.886 4.120 0.000 0.000 0.309 372 V C -2.316 173.904 176.094 0.210 0.000 1.148 372 V CA -1.813 60.550 62.300 0.105 0.000 0.990 372 V CB 2.431 34.313 31.823 0.099 0.000 1.039 372 V HN 0.044 nan 8.190 nan 0.000 0.430 373 P HA 0.334 nan 4.420 nan 0.000 0.274 373 P C -0.610 176.814 177.300 0.207 0.000 1.246 373 P CA -0.208 63.030 63.100 0.230 0.000 0.795 373 P CB 0.489 32.299 31.700 0.184 0.000 1.006 374 L N 0.390 121.616 121.223 0.005 0.000 2.473 374 L HA 0.161 4.501 4.340 0.000 0.000 0.268 374 L C 1.360 178.203 176.870 -0.045 0.000 1.215 374 L CA 0.063 54.752 54.840 -0.252 0.000 0.823 374 L CB -0.062 41.712 42.059 -0.475 0.000 1.099 374 L HN 0.488 nan 8.230 nan 0.000 0.483 375 T N -1.840 112.685 114.554 -0.049 0.000 2.766 375 T HA 0.020 4.370 4.350 0.000 0.000 0.295 375 T C 0.899 175.616 174.700 0.028 0.000 1.024 375 T CA -0.235 61.901 62.100 0.059 0.000 1.018 375 T CB 0.366 69.248 68.868 0.023 0.000 1.002 375 T HN 0.420 nan 8.240 nan 0.000 0.532 376 F N 1.345 121.295 119.950 -0.001 0.000 2.126 376 F HA 0.025 4.552 4.527 0.000 0.000 0.299 376 F C 2.644 178.404 175.800 -0.067 0.000 1.096 376 F CA 1.687 59.675 58.000 -0.020 0.000 1.255 376 F CB -1.035 37.951 39.000 -0.025 0.000 0.997 376 F HN 0.746 nan 8.300 nan 0.000 0.479 377 A N -0.020 122.731 122.820 -0.116 0.000 1.933 377 A HA -0.078 4.242 4.320 0.000 0.000 0.218 377 A C 2.484 179.877 177.584 -0.319 0.000 1.175 377 A CA 1.676 53.576 52.037 -0.230 0.000 0.628 377 A CB -1.749 17.190 19.000 -0.102 0.000 0.814 377 A HN 0.487 nan 8.150 nan 0.000 0.444 378 G N -0.505 108.143 108.800 -0.253 0.000 2.422 378 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 378 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 378 G C 1.646 176.374 174.900 -0.286 0.000 1.140 378 G CA 0.952 45.892 45.100 -0.266 0.000 0.775 378 G HN 0.580 nan 8.290 nan 0.000 0.545 379 K N -0.099 120.108 120.400 -0.321 0.000 2.097 379 K HA 0.089 4.409 4.320 0.000 0.000 0.205 379 K C 2.353 178.842 176.600 -0.185 0.000 1.050 379 K CA 0.740 56.888 56.287 -0.231 0.000 0.938 379 K CB -0.175 32.163 32.500 -0.270 0.000 0.718 379 K HN 0.319 nan 8.250 nan 0.000 0.442 380 I N 1.314 121.618 120.570 -0.445 0.000 2.252 380 I HA -0.262 3.908 4.170 0.000 0.000 0.245 380 I C 2.224 178.140 176.117 -0.335 0.000 1.102 380 I CA 0.922 61.972 61.300 -0.417 0.000 1.385 380 I CB -0.320 37.269 38.000 -0.686 0.000 1.064 380 I HN 0.188 nan 8.210 nan 0.000 0.414 381 N N 1.109 119.591 118.700 -0.363 0.000 2.120 381 N HA -0.169 4.571 4.740 0.000 0.000 0.188 381 N C 1.981 177.430 175.510 -0.103 0.000 1.024 381 N CA 1.400 54.294 53.050 -0.259 0.000 0.852 381 N CB 0.008 38.359 38.487 -0.225 0.000 1.003 381 N HN 0.070 nan 8.380 nan 0.000 0.424 382 R N -0.025 120.436 120.500 -0.065 0.000 2.096 382 R HA -0.075 4.265 4.340 0.000 0.000 0.235 382 R C 1.955 178.297 176.300 0.071 0.000 1.127 382 R CA 0.556 56.667 56.100 0.019 0.000 0.968 382 R CB -1.029 29.294 30.300 0.037 0.000 0.861 382 R HN 0.313 nan 8.270 nan 0.000 0.440 383 L N 0.846 122.115 121.223 0.077 0.000 2.056 383 L HA -0.053 4.287 4.340 0.000 0.000 0.207 383 L C 2.260 179.105 176.870 -0.040 0.000 1.078 383 L CA 1.916 56.696 54.840 -0.101 0.000 0.749 383 L CB -0.747 41.176 42.059 -0.227 0.000 0.901 383 L HN 0.122 nan 8.230 nan 0.000 0.433 384 A N -0.365 122.530 122.820 0.126 0.000 1.902 384 A HA -0.190 4.130 4.320 0.000 0.000 0.217 384 A C 2.274 179.927 177.584 0.115 0.000 1.181 384 A CA 2.064 54.261 52.037 0.267 0.000 0.623 384 A CB -0.890 18.294 19.000 0.306 0.000 0.818 384 A HN 0.482 nan 8.150 nan 0.000 0.443 385 I N -0.957 119.648 120.570 0.059 0.000 2.264 385 I HA -0.297 3.873 4.170 0.000 0.000 0.248 385 I C 2.707 178.835 176.117 0.017 0.000 1.111 385 I CA 1.861 63.184 61.300 0.039 0.000 1.382 385 I CB -0.184 37.828 38.000 0.022 0.000 1.060 385 I HN 0.478 nan 8.210 nan 0.000 0.418 386 M N 0.073 119.667 119.600 -0.010 0.000 2.156 386 M HA -0.147 4.333 4.480 0.000 0.000 0.264 386 M C 2.215 178.526 176.300 0.017 0.000 1.067 386 M CA 1.576 56.851 55.300 -0.040 0.000 1.131 386 M CB 0.123 32.637 32.600 -0.144 0.000 1.368 386 M HN 0.016 nan 8.290 nan 0.000 0.416 387 V N 0.545 120.457 119.914 -0.004 0.000 2.358 387 V HA -0.225 3.895 4.120 0.000 0.000 0.246 387 V C 2.281 178.374 176.094 -0.001 0.000 1.047 387 V CA 1.777 64.049 62.300 -0.045 0.000 1.035 387 V CB -0.796 30.798 31.823 -0.382 0.000 0.658 387 V HN 0.483 nan 8.190 nan 0.000 0.452 388 R N 0.146 120.667 120.500 0.035 0.000 2.148 388 R HA -0.055 4.285 4.340 0.000 0.000 0.227 388 R C 2.342 178.665 176.300 0.037 0.000 1.103 388 R CA 1.211 57.344 56.100 0.054 0.000 0.983 388 R CB -0.576 29.773 30.300 0.082 0.000 0.874 388 R HN 0.584 nan 8.270 nan 0.000 0.451 389 G N 0.169 108.987 108.800 0.029 0.000 2.511 389 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 389 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 389 G C 1.038 175.951 174.900 0.021 0.000 1.133 389 G CA 0.307 45.419 45.100 0.021 0.000 0.792 389 G HN 0.245 nan 8.290 nan 0.000 0.539 390 N N -0.528 118.190 118.700 0.031 0.000 2.405 390 N HA 0.210 4.950 4.740 0.000 0.000 0.175 390 N C 0.945 176.468 175.510 0.022 0.000 1.051 390 N CA -0.027 53.044 53.050 0.036 0.000 0.899 390 N CB 0.221 38.752 38.487 0.074 0.000 1.000 390 N HN 0.238 nan 8.380 nan 0.000 0.451 402 P HA 0.436 nan 4.420 nan 0.000 0.276 402 P C -1.333 176.028 177.300 0.102 0.000 1.244 402 P CA -0.395 62.583 63.100 -0.204 0.000 0.801 402 P CB 2.366 33.775 31.700 -0.486 0.000 1.006 403 L N 2.108 123.389 121.223 0.096 0.000 2.376 403 L HA 0.499 4.839 4.340 0.000 0.000 0.275 403 L C -1.095 175.881 176.870 0.177 0.000 0.987 403 L CA -0.844 54.091 54.840 0.158 0.000 0.828 403 L CB 1.353 43.479 42.059 0.113 0.000 1.249 403 L HN 0.217 nan 8.230 nan 0.000 0.409 404 L N 4.976 126.334 121.223 0.225 0.000 2.329 404 L HA 0.948 5.288 4.340 0.000 0.000 0.279 404 L C -0.671 176.352 176.870 0.255 0.000 1.014 404 L CA -0.046 54.942 54.840 0.248 0.000 0.814 404 L CB 1.667 43.891 42.059 0.276 0.000 1.257 404 L HN 0.752 nan 8.230 nan 0.000 0.424 405 A N 3.224 126.200 122.820 0.260 0.000 2.343 405 A HA 0.934 5.254 4.320 0.000 0.000 0.316 405 A C -0.317 177.439 177.584 0.286 0.000 1.104 405 A CA 0.137 52.314 52.037 0.232 0.000 0.768 405 A CB 1.273 20.386 19.000 0.189 0.000 1.213 405 A HN 0.971 nan 8.150 nan 0.000 0.456 406 G N -0.538 108.397 108.800 0.225 0.000 2.708 406 G HA2 0.548 4.508 3.960 0.000 0.000 0.289 406 G HA3 0.548 4.508 3.960 0.000 0.000 0.289 406 G C -2.102 172.821 174.900 0.039 0.000 1.416 406 G CA -0.438 44.804 45.100 0.236 0.000 0.829 406 G HN 0.891 nan 8.290 nan 0.000 0.480 407 Y N 0.802 121.080 120.300 -0.037 0.000 2.329 407 Y HA 0.477 5.027 4.550 0.000 0.000 0.328 407 Y C -1.025 174.716 175.900 -0.265 0.000 0.992 407 Y CA -0.935 57.084 58.100 -0.134 0.000 1.151 407 Y CB 2.128 40.623 38.460 0.058 0.000 1.150 407 Y HN 0.446 nan 8.280 nan 0.000 0.450 408 D N 5.813 125.748 120.400 -0.774 0.000 2.365 408 D HA 0.056 4.696 4.640 0.000 0.000 0.237 408 D C 0.652 176.620 176.300 -0.553 0.000 1.190 408 D CA 0.168 53.851 54.000 -0.528 0.000 0.867 408 D CB 0.945 41.471 40.800 -0.457 0.000 1.050 408 D HN 0.759 nan 8.370 nan 0.000 0.491 409 I N 3.610 123.903 120.570 -0.462 0.000 3.001 409 I HA -0.106 4.064 4.170 0.000 0.000 0.268 409 I C 1.075 176.939 176.117 -0.422 0.000 1.267 409 I CA 1.199 62.234 61.300 -0.443 0.000 1.472 409 I CB -0.157 37.392 38.000 -0.751 0.000 1.089 409 I HN 0.448 nan 8.210 nan 0.000 0.468 410 H N -0.212 118.779 119.070 -0.132 0.000 2.551 410 H HA 0.491 5.047 4.556 0.000 0.000 0.271 410 H C 1.073 176.347 175.328 -0.090 0.000 0.984 410 H CA 0.146 56.146 56.048 -0.080 0.000 1.164 410 H CB 0.084 29.820 29.762 -0.043 0.000 1.437 410 H HN 0.299 nan 8.280 nan 0.000 0.550 411 A N 0.764 123.537 122.820 -0.078 0.000 2.407 411 A HA 0.132 4.452 4.320 0.000 0.000 0.248 411 A C 1.572 179.115 177.584 -0.068 0.000 1.082 411 A CA 0.157 52.135 52.037 -0.097 0.000 0.785 411 A CB 0.325 19.202 19.000 -0.205 0.000 1.020 411 A HN 0.480 nan 8.150 nan 0.000 0.489 412 S N 0.704 116.376 115.700 -0.046 0.000 2.368 412 S HA -0.126 4.344 4.470 0.000 0.000 0.225 412 S C 0.547 175.127 174.600 -0.032 0.000 1.030 412 S CA 1.431 59.614 58.200 -0.028 0.000 0.999 412 S CB -0.321 62.867 63.200 -0.020 0.000 0.844 412 S HN 0.797 nan 8.310 nan 0.000 0.459 413 D N 2.240 122.609 120.400 -0.052 0.000 2.427 413 D HA 0.430 5.071 4.640 0.000 0.000 0.226 413 D C -2.161 174.101 176.300 -0.063 0.000 1.076 413 D CA -2.683 51.291 54.000 -0.043 0.000 0.849 413 D CB 1.612 42.389 40.800 -0.038 0.000 1.052 413 D HN -0.066 nan 8.370 nan 0.000 0.515 414 P HA -0.105 nan 4.420 nan 0.000 0.222 414 P C 1.063 178.397 177.300 0.056 0.000 1.147 414 P CA 0.663 63.788 63.100 0.043 0.000 0.790 414 P CB 0.439 32.201 31.700 0.102 0.000 0.780 415 Q N -0.157 119.654 119.800 0.019 0.000 2.167 415 Q HA -0.060 4.281 4.340 0.000 0.000 0.202 415 Q C 1.455 177.439 176.000 -0.027 0.000 0.970 415 Q CA 1.531 57.343 55.803 0.015 0.000 0.855 415 Q CB -0.690 28.058 28.738 0.017 0.000 0.911 415 Q HN 0.242 nan 8.270 nan 0.000 0.438 416 S N -2.009 113.652 115.700 -0.066 0.000 2.651 416 S HA 0.507 4.977 4.470 0.000 0.000 0.246 416 S C 0.974 175.455 174.600 -0.199 0.000 1.039 416 S CA 0.075 58.216 58.200 -0.099 0.000 1.013 416 S CB 0.807 63.968 63.200 -0.065 0.000 0.861 416 S HN 0.234 nan 8.310 nan 0.000 0.485 417 A N 1.009 123.634 122.820 -0.324 0.000 2.208 417 A HA 0.545 4.865 4.320 0.000 0.000 0.209 417 A C 1.338 178.496 177.584 -0.709 0.000 1.161 417 A CA 0.231 51.889 52.037 -0.630 0.000 0.782 417 A CB -0.812 17.552 19.000 -1.059 0.000 0.816 417 A HN 0.714 nan 8.150 nan 0.000 0.477 418 G N 0.239 108.800 108.800 -0.397 0.000 2.441 418 G HA2 0.442 4.402 3.960 0.000 0.000 0.243 418 G HA3 0.442 4.402 3.960 0.000 0.000 0.243 418 G C -0.132 174.618 174.900 -0.251 0.000 1.281 418 G CA -0.363 44.600 45.100 -0.228 0.000 0.854 418 G HN 0.259 nan 8.290 nan 0.000 0.560 419 R N 1.359 121.712 120.500 -0.245 0.000 2.628 419 R HA 0.453 4.793 4.340 0.000 0.000 0.288 419 R C -0.981 175.318 176.300 -0.001 0.000 0.980 419 R CA -0.745 55.221 56.100 -0.224 0.000 0.891 419 R CB 2.238 32.137 30.300 -0.667 0.000 1.188 419 R HN 0.470 nan 8.270 nan 0.000 0.450 420 I N 2.289 122.892 120.570 0.055 0.000 2.447 420 I HA 0.374 4.544 4.170 0.000 0.000 0.287 420 I C -0.547 175.647 176.117 0.129 0.000 1.023 420 I CA -0.976 60.388 61.300 0.106 0.000 1.083 420 I CB 2.281 40.319 38.000 0.063 0.000 1.245 420 I HN 0.081 nan 8.210 nan 0.000 0.434 421 V N 4.934 124.951 119.914 0.172 0.000 2.540 421 V HA 0.550 4.670 4.120 0.000 0.000 0.302 421 V C -0.039 176.096 176.094 0.068 0.000 1.035 421 V CA -0.483 61.892 62.300 0.125 0.000 0.873 421 V CB 1.927 33.848 31.823 0.163 0.000 0.992 421 V HN 0.852 nan 8.190 nan 0.000 0.428 422 S N 3.667 119.339 115.700 -0.047 0.000 2.648 422 S HA 0.887 5.357 4.470 0.000 0.000 0.305 422 S C -1.157 173.289 174.600 -0.255 0.000 1.094 422 S CA -0.649 57.538 58.200 -0.020 0.000 0.983 422 S CB 1.937 65.140 63.200 0.005 0.000 1.101 422 S HN 0.306 nan 8.310 nan 0.000 0.514 423 F N 1.125 121.096 119.950 0.036 0.000 2.529 423 F HA 0.424 4.951 4.527 0.000 0.000 0.320 423 F C 0.046 175.845 175.800 -0.003 0.000 1.118 423 F CA -0.795 57.224 58.000 0.032 0.000 0.915 423 F CB 1.718 40.730 39.000 0.021 0.000 1.161 423 F HN 0.760 nan 8.300 nan 0.000 0.445 424 D N 1.298 121.770 120.400 0.121 0.000 2.423 424 D HA 0.426 5.066 4.640 0.000 0.000 0.255 424 D C 1.130 177.476 176.300 0.076 0.000 1.174 424 D CA -0.398 53.637 54.000 0.059 0.000 1.008 424 D CB 0.649 41.447 40.800 -0.002 0.000 1.101 424 D HN 0.537 nan 8.370 nan 0.000 0.516 425 A N 0.365 123.207 122.820 0.036 0.000 1.958 425 A HA -0.096 4.224 4.320 0.000 0.000 0.221 425 A C 2.091 179.695 177.584 0.034 0.000 1.178 425 A CA 2.393 54.446 52.037 0.027 0.000 0.642 425 A CB -1.364 17.641 19.000 0.009 0.000 0.816 425 A HN 0.744 nan 8.150 nan 0.000 0.453 426 A N -2.112 120.731 122.820 0.038 0.000 2.238 426 A HA 0.407 4.727 4.320 0.000 0.000 0.208 426 A C 1.772 179.402 177.584 0.077 0.000 1.177 426 A CA 1.202 53.264 52.037 0.042 0.000 0.804 426 A CB -0.916 18.099 19.000 0.025 0.000 0.823 426 A HN 1.995 nan 8.150 nan 0.000 0.482 427 G N -1.899 106.974 108.800 0.123 0.000 2.132 427 G HA2 -0.009 3.951 3.960 0.000 0.000 0.234 427 G HA3 -0.009 3.951 3.960 0.000 0.000 0.234 427 G C 0.529 175.631 174.900 0.337 0.000 0.989 427 G CA 0.098 45.324 45.100 0.210 0.000 0.676 427 G HN 1.377 nan 8.290 nan 0.000 0.522 428 G N 0.426 109.355 108.800 0.216 0.000 2.338 428 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 428 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 428 G C 0.733 175.610 174.900 -0.039 0.000 1.140 428 G CA -0.162 45.003 45.100 0.108 0.000 0.860 428 G HN 0.887 nan 8.290 nan 0.000 0.470 429 W N 2.216 123.349 121.300 -0.278 0.000 2.161 429 W HA 0.533 5.193 4.660 -0.000 0.000 0.344 429 W C -0.782 175.506 176.519 -0.384 0.000 1.262 429 W CA -0.988 55.938 57.345 -0.698 0.000 1.270 429 W CB 0.577 29.654 29.460 -0.640 0.000 1.126 429 W HN 0.315 nan 8.180 nan 0.000 0.598 430 N N 2.410 120.971 118.700 -0.231 0.000 2.572 430 N HA 0.267 5.007 4.740 0.000 0.000 0.287 430 N C -1.436 174.070 175.510 -0.007 0.000 1.136 430 N CA -0.509 52.407 53.050 -0.222 0.000 0.900 430 N CB 1.417 39.773 38.487 -0.218 0.000 1.484 430 N HN 0.421 nan 8.380 nan 0.000 0.526 431 I N 1.763 122.387 120.570 0.091 0.000 2.379 431 I HA 0.037 4.207 4.170 0.000 0.000 0.290 431 I C 0.721 176.846 176.117 0.014 0.000 1.063 431 I CA -0.283 61.099 61.300 0.137 0.000 1.351 431 I CB 0.614 38.750 38.000 0.226 0.000 1.410 431 I HN 0.323 nan 8.210 nan 0.000 0.505 432 E N 6.474 126.671 120.200 -0.004 0.000 2.257 432 E HA 0.040 4.390 4.350 0.000 0.000 0.278 432 E C 0.302 176.858 176.600 -0.073 0.000 1.049 432 E CA 0.329 56.690 56.400 -0.064 0.000 0.876 432 E CB 0.584 30.238 29.700 -0.076 0.000 1.035 432 E HN 0.362 nan 8.360 nan 0.000 0.419 433 E N 3.610 123.752 120.200 -0.097 0.000 2.498 433 E HA 0.027 4.377 4.350 0.000 0.000 0.203 433 E C 0.040 176.568 176.600 -0.120 0.000 1.013 433 E CA 0.123 56.472 56.400 -0.085 0.000 0.927 433 E CB 0.514 30.176 29.700 -0.063 0.000 1.012 433 E HN 0.615 nan 8.360 nan 0.000 0.482 434 E N 0.058 120.131 120.200 -0.212 0.000 2.479 434 E HA 0.116 4.466 4.350 0.000 0.000 0.193 434 E C 1.003 177.336 176.600 -0.446 0.000 1.049 434 E CA 0.357 56.571 56.400 -0.310 0.000 0.870 434 E CB 0.581 30.037 29.700 -0.406 0.000 0.944 434 E HN 0.312 nan 8.360 nan 0.000 0.492 435 G N 1.256 109.860 108.800 -0.327 0.000 2.279 435 G HA2 -0.283 3.677 3.960 0.000 0.000 0.223 435 G HA3 -0.283 3.677 3.960 0.000 0.000 0.223 435 G C -0.046 174.670 174.900 -0.308 0.000 1.015 435 G CA 0.376 45.289 45.100 -0.312 0.000 0.621 435 G HN 0.345 nan 8.290 nan 0.000 0.506 436 Y N -1.511 118.592 120.300 -0.329 0.000 2.638 436 Y HA 0.867 5.417 4.550 0.000 0.000 0.335 436 Y C -0.725 175.108 175.900 -0.112 0.000 1.155 436 Y CA -1.078 56.900 58.100 -0.203 0.000 1.046 436 Y CB 1.123 39.423 38.460 -0.266 0.000 1.303 436 Y HN 0.474 nan 8.280 nan 0.000 0.460 437 Q N 1.444 121.332 119.800 0.147 0.000 2.522 437 Q HA 0.869 5.209 4.340 0.000 0.000 0.285 437 Q C -2.097 173.983 176.000 0.135 0.000 0.982 437 Q CA -0.219 55.640 55.803 0.094 0.000 0.805 437 Q CB 2.584 31.331 28.738 0.015 0.000 1.457 437 Q HN 1.355 nan 8.270 nan 0.000 0.394 438 A N 0.894 123.775 122.820 0.102 0.000 2.549 438 A HA 0.839 5.159 4.320 0.000 0.000 0.297 438 A C -1.370 176.249 177.584 0.058 0.000 1.061 438 A CA -0.027 52.061 52.037 0.086 0.000 0.690 438 A CB 1.339 20.394 19.000 0.092 0.000 1.287 438 A HN 1.241 nan 8.150 nan 0.000 0.402 439 V N -0.945 119.001 119.914 0.053 0.000 2.962 439 V HA 1.040 5.160 4.120 0.000 0.000 0.313 439 V C 0.280 176.393 176.094 0.032 0.000 1.099 439 V CA 0.097 62.419 62.300 0.037 0.000 0.971 439 V CB 0.918 32.763 31.823 0.037 0.000 1.028 439 V HN 2.888 nan 8.190 nan 0.000 0.430 440 G N 2.466 111.278 108.800 0.020 0.000 2.434 440 G HA2 0.119 4.079 3.960 0.000 0.000 0.671 440 G HA3 0.119 4.079 3.960 0.000 0.000 0.671 440 G C 0.532 175.446 174.900 0.024 0.000 1.280 440 G CA 0.340 45.453 45.100 0.021 0.000 0.975 440 G HN 2.223 nan 8.290 nan 0.000 0.510 441 S N -1.231 114.489 115.700 0.033 0.000 2.442 441 S HA 0.185 4.655 4.470 0.000 0.000 0.236 441 S C 2.038 176.694 174.600 0.093 0.000 1.007 441 S CA 1.955 60.183 58.200 0.047 0.000 0.965 441 S CB 0.009 63.238 63.200 0.049 0.000 0.773 441 S HN 2.151 nan 8.310 nan 0.000 0.504 442 G N 1.078 109.948 108.800 0.117 0.000 3.393 442 G HA2 0.257 4.217 3.960 0.000 0.000 0.255 442 G HA3 0.257 4.217 3.960 0.000 0.000 0.255 442 G C 1.219 176.208 174.900 0.148 0.000 1.097 442 G CA 0.335 45.575 45.100 0.234 0.000 0.780 442 G HN 0.626 nan 8.290 nan 0.000 0.540 443 S N 0.361 116.089 115.700 0.045 0.000 2.383 443 S HA -0.136 4.334 4.470 0.000 0.000 0.229 443 S C 2.229 176.813 174.600 -0.027 0.000 1.030 443 S CA 1.086 59.298 58.200 0.020 0.000 1.002 443 S CB -0.317 62.889 63.200 0.010 0.000 0.829 443 S HN 0.322 nan 8.310 nan 0.000 0.467 444 L N -0.412 120.714 121.223 -0.162 0.000 2.046 444 L HA 0.013 4.353 4.340 0.000 0.000 0.208 444 L C 2.210 178.955 176.870 -0.208 0.000 1.077 444 L CA 1.645 56.334 54.840 -0.252 0.000 0.747 444 L CB -0.386 41.407 42.059 -0.443 0.000 0.896 444 L HN 0.261 nan 8.230 nan 0.000 0.432 445 F N 0.297 120.258 119.950 0.017 0.000 2.146 445 F HA -0.099 4.428 4.527 0.000 0.000 0.298 445 F C 2.659 178.467 175.800 0.013 0.000 1.096 445 F CA 1.058 59.066 58.000 0.013 0.000 1.275 445 F CB -1.242 37.761 39.000 0.005 0.000 1.008 445 F HN 0.145 nan 8.300 nan 0.000 0.480 446 A N 0.015 122.947 122.820 0.186 0.000 1.930 446 A HA -0.159 4.161 4.320 0.000 0.000 0.217 446 A C 2.258 179.867 177.584 0.042 0.000 1.175 446 A CA 1.428 53.529 52.037 0.105 0.000 0.627 446 A CB -0.575 18.483 19.000 0.096 0.000 0.815 446 A HN 0.299 nan 8.150 nan 0.000 0.443 447 K N -0.129 120.307 120.400 0.061 0.000 2.057 447 K HA -0.066 4.254 4.320 0.000 0.000 0.206 447 K C 2.274 178.901 176.600 0.045 0.000 1.050 447 K CA 1.494 57.837 56.287 0.094 0.000 0.935 447 K CB -0.187 32.409 32.500 0.160 0.000 0.715 447 K HN 0.422 nan 8.250 nan 0.000 0.439 448 S N 0.519 116.248 115.700 0.050 0.000 2.423 448 S HA -0.124 4.346 4.470 0.000 0.000 0.231 448 S C 1.981 176.595 174.600 0.025 0.000 1.014 448 S CA 1.303 59.533 58.200 0.049 0.000 0.965 448 S CB -0.085 63.154 63.200 0.064 0.000 0.785 448 S HN 0.321 nan 8.310 nan 0.000 0.495 449 S N 1.288 116.998 115.700 0.015 0.000 2.362 449 S HA 0.074 4.544 4.470 0.000 0.000 0.221 449 S C 1.905 176.454 174.600 -0.084 0.000 1.032 449 S CA 0.709 58.910 58.200 0.001 0.000 0.973 449 S CB -0.302 62.921 63.200 0.039 0.000 0.849 449 S HN 0.421 nan 8.310 nan 0.000 0.465 450 M N 1.114 120.583 119.600 -0.218 0.000 2.213 450 M HA -0.089 4.391 4.480 0.000 0.000 0.263 450 M C 2.330 178.336 176.300 -0.489 0.000 1.062 450 M CA 1.446 56.465 55.300 -0.468 0.000 1.105 450 M CB -0.350 31.692 32.600 -0.930 0.000 1.385 450 M HN 0.340 nan 8.290 nan 0.000 0.417 451 K N 0.575 120.781 120.400 -0.322 0.000 2.103 451 K HA -0.179 4.141 4.320 0.000 0.000 0.207 451 K C 1.735 178.364 176.600 0.049 0.000 1.048 451 K CA 1.260 57.548 56.287 0.001 0.000 0.930 451 K CB 0.151 32.715 32.500 0.105 0.000 0.716 451 K HN 0.156 nan 8.250 nan 0.000 0.444 452 K N 0.124 120.532 120.400 0.015 0.000 2.361 452 K HA 0.031 4.351 4.320 0.000 0.000 0.196 452 K C 1.763 178.383 176.600 0.032 0.000 1.039 452 K CA 0.566 56.873 56.287 0.034 0.000 1.001 452 K CB 0.368 32.884 32.500 0.026 0.000 0.795 452 K HN 0.261 nan 8.250 nan 0.000 0.495 453 L N -1.047 120.187 121.223 0.018 0.000 2.609 453 L HA 0.089 4.429 4.340 0.000 0.000 0.230 453 L C 1.919 178.828 176.870 0.064 0.000 1.087 453 L CA -0.049 54.806 54.840 0.024 0.000 0.874 453 L CB -0.177 41.883 42.059 0.002 0.000 1.114 453 L HN -0.040 nan 8.230 nan 0.000 0.488 454 Y N 1.876 122.140 120.300 -0.060 0.000 2.241 454 Y HA -0.326 4.225 4.550 0.000 0.000 0.286 454 Y C 2.835 178.760 175.900 0.041 0.000 1.166 454 Y CA 1.431 59.530 58.100 -0.002 0.000 1.203 454 Y CB -0.243 38.254 38.460 0.062 0.000 0.977 454 Y HN 0.297 nan 8.280 nan 0.000 0.529 455 S N -0.720 114.974 115.700 -0.010 0.000 2.440 455 S HA -0.261 4.209 4.470 0.000 0.000 0.238 455 S C 1.599 176.134 174.600 -0.108 0.000 1.010 455 S CA 1.461 59.617 58.200 -0.074 0.000 0.972 455 S CB -0.563 62.639 63.200 0.004 0.000 0.774 455 S HN 0.690 nan 8.310 nan 0.000 0.501 456 Q N 0.583 120.331 119.800 -0.086 0.000 2.451 456 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 456 Q C -0.277 175.663 176.000 -0.100 0.000 0.947 456 Q CA 0.159 55.918 55.803 -0.073 0.000 0.937 456 Q CB 0.061 28.774 28.738 -0.043 0.000 1.025 456 Q HN 0.402 nan 8.270 nan 0.000 0.511 457 V N 2.140 121.948 119.914 -0.175 0.000 2.387 457 V HA 0.011 4.131 4.120 0.000 0.000 0.260 457 V C 1.091 177.105 176.094 -0.133 0.000 1.054 457 V CA 0.870 63.072 62.300 -0.162 0.000 0.967 457 V CB 0.682 32.371 31.823 -0.225 0.000 1.036 457 V HN 0.370 nan 8.190 nan 0.000 0.481 458 T N -0.534 113.982 114.554 -0.063 0.000 2.975 458 T HA 0.262 4.612 4.350 0.000 0.000 0.261 458 T C 0.143 174.855 174.700 0.019 0.000 0.984 458 T CA 0.364 62.448 62.100 -0.026 0.000 0.911 458 T CB 0.366 69.215 68.868 -0.032 0.000 1.127 458 T HN 0.683 nan 8.240 nan 0.000 0.514 459 D N -0.870 119.523 120.400 -0.012 0.000 2.838 459 D HA 0.426 5.066 4.640 0.000 0.000 0.334 459 D C 1.359 177.419 176.300 -0.401 0.000 1.315 459 D CA -0.169 53.800 54.000 -0.052 0.000 0.917 459 D CB 0.341 41.103 40.800 -0.063 0.000 1.435 459 D HN -0.032 nan 8.370 nan 0.000 0.517 460 G N -0.604 107.775 108.800 -0.702 0.000 2.418 460 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 460 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 460 G C 1.039 175.645 174.900 -0.489 0.000 1.158 460 G CA 1.359 45.826 45.100 -1.055 0.000 0.771 460 G HN 0.611 nan 8.290 nan 0.000 0.545 461 D N 0.374 120.606 120.400 -0.281 0.000 2.117 461 D HA -0.120 4.520 4.640 0.000 0.000 0.198 461 D C 2.820 179.040 176.300 -0.134 0.000 0.982 461 D CA 1.643 55.542 54.000 -0.170 0.000 0.828 461 D CB 0.014 40.743 40.800 -0.118 0.000 0.967 461 D HN 0.372 nan 8.370 nan 0.000 0.464 462 S N -0.991 114.632 115.700 -0.128 0.000 2.428 462 S HA -0.003 4.467 4.470 0.000 0.000 0.230 462 S C 2.250 176.810 174.600 -0.066 0.000 1.014 462 S CA 0.821 58.970 58.200 -0.084 0.000 0.957 462 S CB -0.681 62.476 63.200 -0.072 0.000 0.784 462 S HN 0.291 nan 8.310 nan 0.000 0.499 463 G N 1.914 110.651 108.800 -0.105 0.000 2.418 463 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 463 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 463 G C 1.358 176.263 174.900 0.007 0.000 1.158 463 G CA 0.983 46.072 45.100 -0.017 0.000 0.771 463 G HN 0.474 nan 8.290 nan 0.000 0.545 464 L N 0.383 121.572 121.223 -0.057 0.000 2.109 464 L HA 0.194 4.534 4.340 0.000 0.000 0.207 464 L C 2.694 179.557 176.870 -0.011 0.000 1.086 464 L CA 1.810 56.635 54.840 -0.024 0.000 0.760 464 L CB -0.455 41.570 42.059 -0.055 0.000 0.910 464 L HN 0.221 nan 8.230 nan 0.000 0.437 465 R N -1.156 119.326 120.500 -0.029 0.000 2.096 465 R HA -0.110 4.230 4.340 0.000 0.000 0.235 465 R C 2.008 178.306 176.300 -0.003 0.000 1.127 465 R CA 1.702 57.787 56.100 -0.025 0.000 0.968 465 R CB -0.202 30.073 30.300 -0.041 0.000 0.861 465 R HN 0.339 nan 8.270 nan 0.000 0.440 466 V N 0.905 120.825 119.914 0.010 0.000 2.453 466 V HA -0.149 3.971 4.120 0.000 0.000 0.247 466 V C 2.418 178.537 176.094 0.042 0.000 1.048 466 V CA 1.707 64.023 62.300 0.027 0.000 1.049 466 V CB -0.386 31.466 31.823 0.048 0.000 0.672 466 V HN 0.519 nan 8.190 nan 0.000 0.457 467 A N -0.194 122.660 122.820 0.058 0.000 1.933 467 A HA -0.146 4.174 4.320 0.000 0.000 0.218 467 A C 2.361 179.987 177.584 0.070 0.000 1.175 467 A CA 2.024 54.103 52.037 0.070 0.000 0.628 467 A CB -0.559 18.491 19.000 0.083 0.000 0.814 467 A HN 0.345 nan 8.150 nan 0.000 0.444 468 V N -0.240 119.711 119.914 0.062 0.000 2.379 468 V HA -0.220 3.900 4.120 0.000 0.000 0.245 468 V C 2.464 178.624 176.094 0.110 0.000 1.044 468 V CA 2.168 64.518 62.300 0.083 0.000 1.036 468 V CB -0.631 31.228 31.823 0.060 0.000 0.664 468 V HN 0.761 nan 8.190 nan 0.000 0.453 469 E N 0.267 120.509 120.200 0.070 0.000 2.106 469 E HA -0.187 4.163 4.350 0.000 0.000 0.192 469 E C 2.232 178.908 176.600 0.125 0.000 0.984 469 E CA 1.200 57.648 56.400 0.080 0.000 0.806 469 E CB -0.203 29.505 29.700 0.014 0.000 0.750 469 E HN 0.566 nan 8.360 nan 0.000 0.458 470 A N 0.900 123.770 122.820 0.083 0.000 1.902 470 A HA -0.154 4.166 4.320 0.000 0.000 0.217 470 A C 2.164 179.808 177.584 0.100 0.000 1.181 470 A CA 1.087 53.168 52.037 0.073 0.000 0.623 470 A CB -0.637 18.383 19.000 0.034 0.000 0.818 470 A HN 0.307 nan 8.150 nan 0.000 0.443 471 L N -2.279 119.008 121.223 0.107 0.000 2.093 471 L HA -0.183 4.157 4.340 0.000 0.000 0.208 471 L C 2.569 179.496 176.870 0.095 0.000 1.085 471 L CA 1.660 56.557 54.840 0.096 0.000 0.755 471 L CB -0.575 41.542 42.059 0.095 0.000 0.904 471 L HN 0.606 nan 8.230 nan 0.000 0.435 472 Y N 1.021 121.337 120.300 0.027 0.000 2.145 472 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 472 Y C 2.415 178.313 175.900 -0.003 0.000 1.145 472 Y CA 1.795 59.904 58.100 0.015 0.000 1.148 472 Y CB -0.075 38.398 38.460 0.020 0.000 0.981 472 Y HN 0.197 nan 8.280 nan 0.000 0.507 473 D N -0.009 120.488 120.400 0.161 0.000 2.144 473 D HA -0.181 4.459 4.640 0.000 0.000 0.199 473 D C 2.232 178.510 176.300 -0.035 0.000 0.984 473 D CA 1.321 55.359 54.000 0.063 0.000 0.834 473 D CB -0.402 40.465 40.800 0.112 0.000 0.955 473 D HN 0.502 nan 8.370 nan 0.000 0.465 474 A N 1.164 123.998 122.820 0.024 0.000 1.902 474 A HA -0.079 4.241 4.320 0.000 0.000 0.217 474 A C 2.329 179.863 177.584 -0.084 0.000 1.181 474 A CA 2.186 54.253 52.037 0.049 0.000 0.623 474 A CB -0.569 18.490 19.000 0.099 0.000 0.818 474 A HN 0.247 nan 8.150 nan 0.000 0.443 475 A N -0.506 122.232 122.820 -0.137 0.000 1.929 475 A HA -0.122 4.198 4.320 0.000 0.000 0.216 475 A C 1.839 179.262 177.584 -0.269 0.000 1.176 475 A CA 1.886 53.807 52.037 -0.194 0.000 0.628 475 A CB -0.564 18.302 19.000 -0.222 0.000 0.816 475 A HN 0.457 nan 8.150 nan 0.000 0.444 476 D N -0.151 120.045 120.400 -0.340 0.000 2.182 476 D HA -0.119 4.521 4.640 0.000 0.000 0.201 476 D C 0.756 176.873 176.300 -0.305 0.000 0.986 476 D CA 1.418 55.228 54.000 -0.317 0.000 0.847 476 D CB -0.018 40.624 40.800 -0.263 0.000 0.942 476 D HN 0.411 nan 8.370 nan 0.000 0.467 477 D N -1.057 119.080 120.400 -0.439 0.000 2.449 477 D HA 0.055 4.695 4.640 0.000 0.000 0.210 477 D C -0.407 175.530 176.300 -0.606 0.000 1.094 477 D CA 0.012 53.603 54.000 -0.683 0.000 0.846 477 D CB 0.590 40.571 40.800 -1.365 0.000 1.003 477 D HN 0.162 nan 8.370 nan 0.000 0.504 478 D N 0.072 120.265 120.400 -0.344 0.000 2.469 478 D HA 0.072 4.712 4.640 0.000 0.000 0.251 478 D C 1.192 177.450 176.300 -0.070 0.000 1.173 478 D CA -0.398 53.550 54.000 -0.087 0.000 0.882 478 D CB 1.410 42.272 40.800 0.103 0.000 1.129 478 D HN -0.185 nan 8.370 nan 0.000 0.549 479 S N 2.530 118.198 115.700 -0.054 0.000 2.469 479 S HA -0.149 4.321 4.470 0.000 0.000 0.238 479 S C 1.772 176.354 174.600 -0.031 0.000 0.998 479 S CA 0.768 58.938 58.200 -0.050 0.000 0.957 479 S CB -0.146 63.031 63.200 -0.038 0.000 0.764 479 S HN 0.441 nan 8.310 nan 0.000 0.514 480 A N 0.630 123.445 122.820 -0.009 0.000 2.208 480 A HA 0.319 4.639 4.320 0.000 0.000 0.209 480 A C 0.974 178.556 177.584 -0.003 0.000 1.161 480 A CA 0.376 52.413 52.037 -0.001 0.000 0.782 480 A CB -0.276 18.733 19.000 0.015 0.000 0.816 480 A HN 0.466 nan 8.150 nan 0.000 0.477 481 T N 0.216 114.763 114.554 -0.012 0.000 2.824 481 T HA 0.534 4.884 4.350 0.000 0.000 0.280 481 T C 0.258 174.930 174.700 -0.046 0.000 0.995 481 T CA -0.001 62.090 62.100 -0.015 0.000 1.009 481 T CB 1.614 70.483 68.868 0.001 0.000 0.955 481 T HN 0.301 nan 8.240 nan 0.000 0.452 482 G N 1.292 110.067 108.800 -0.041 0.000 2.338 482 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 482 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 482 G C 0.425 175.279 174.900 -0.076 0.000 1.140 482 G CA -0.614 44.449 45.100 -0.063 0.000 0.860 482 G HN 0.871 nan 8.290 nan 0.000 0.470 483 G N 1.574 110.304 108.800 -0.115 0.000 2.588 483 G HA2 0.534 4.494 3.960 0.000 0.000 0.281 483 G HA3 0.534 4.494 3.960 0.000 0.000 0.281 483 G C -2.438 172.414 174.900 -0.079 0.000 1.236 483 G CA -1.041 43.983 45.100 -0.127 0.000 0.969 483 G HN 0.509 nan 8.290 nan 0.000 0.504 484 P HA 0.131 nan 4.420 nan 0.000 0.267 484 P C -0.850 176.317 177.300 -0.221 0.000 1.209 484 P CA 0.040 63.083 63.100 -0.095 0.000 0.763 484 P CB 0.834 32.651 31.700 0.195 0.000 0.816 485 D N 3.463 123.600 120.400 -0.438 0.000 2.467 485 D HA 0.109 4.749 4.640 0.000 0.000 0.220 485 D C 0.945 177.018 176.300 -0.379 0.000 1.103 485 D CA -0.161 53.648 54.000 -0.318 0.000 0.886 485 D CB 0.450 41.098 40.800 -0.253 0.000 1.025 485 D HN 0.217 nan 8.370 nan 0.000 0.514 486 L N 2.693 123.808 121.223 -0.179 0.000 2.217 486 L HA -0.070 4.270 4.340 0.000 0.000 0.211 486 L C 2.231 179.085 176.870 -0.026 0.000 1.107 486 L CA 0.313 55.127 54.840 -0.044 0.000 0.783 486 L CB -0.067 42.025 42.059 0.054 0.000 0.919 486 L HN 0.291 nan 8.230 nan 0.000 0.442 487 V N 0.156 120.041 119.914 -0.048 0.000 2.307 487 V HA -0.212 3.909 4.120 0.000 0.000 0.245 487 V C 2.400 178.473 176.094 -0.035 0.000 1.045 487 V CA 1.741 64.024 62.300 -0.029 0.000 1.024 487 V CB -0.475 31.329 31.823 -0.030 0.000 0.651 487 V HN 0.438 nan 8.190 nan 0.000 0.449 488 R N -0.125 120.332 120.500 -0.071 0.000 2.280 488 R HA 0.251 4.591 4.340 0.000 0.000 0.195 488 R C 1.466 177.730 176.300 -0.060 0.000 0.935 488 R CA 0.656 56.719 56.100 -0.062 0.000 1.033 488 R CB 0.166 30.422 30.300 -0.073 0.000 0.964 488 R HN 0.570 nan 8.270 nan 0.000 0.489 489 G N 2.097 110.835 108.800 -0.105 0.000 2.225 489 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 489 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 489 G C -0.070 174.748 174.900 -0.136 0.000 1.060 489 G CA -0.093 44.998 45.100 -0.015 0.000 0.833 489 G HN 0.232 nan 8.290 nan 0.000 0.498 490 I N -0.423 119.861 120.570 -0.477 0.000 2.378 490 I HA 0.716 4.886 4.170 0.000 0.000 0.291 490 I C -0.025 175.664 176.117 -0.712 0.000 0.992 490 I CA -0.952 60.139 61.300 -0.348 0.000 1.154 490 I CB 1.183 39.068 38.000 -0.193 0.000 1.315 490 I HN -0.003 nan 8.210 nan 0.000 0.448 491 F N 5.285 125.241 119.950 0.011 0.000 2.620 491 F HA 0.563 5.090 4.527 0.000 0.000 0.320 491 F C -2.310 173.497 175.800 0.011 0.000 1.069 491 F CA -2.417 55.593 58.000 0.016 0.000 0.953 491 F CB 1.129 40.139 39.000 0.016 0.000 1.322 491 F HN 0.177 nan 8.300 nan 0.000 0.479 492 P HA 0.104 nan 4.420 nan 0.000 0.268 492 P C -0.504 176.857 177.300 0.101 0.000 1.208 492 P CA -0.059 63.110 63.100 0.116 0.000 0.777 492 P CB 0.409 32.180 31.700 0.118 0.000 0.875 493 T N -0.775 113.807 114.554 0.047 0.000 2.934 493 T HA 0.803 5.153 4.350 0.000 0.000 0.283 493 T C -0.460 174.249 174.700 0.016 0.000 1.005 493 T CA -0.749 61.362 62.100 0.017 0.000 1.041 493 T CB 1.412 70.256 68.868 -0.039 0.000 1.042 493 T HN 0.459 nan 8.240 nan 0.000 0.505 494 A N 0.812 123.638 122.820 0.010 0.000 2.594 494 A HA 0.707 5.027 4.320 0.000 0.000 0.295 494 A C -1.277 176.321 177.584 0.022 0.000 1.071 494 A CA -0.807 51.244 52.037 0.024 0.000 0.685 494 A CB 1.718 20.739 19.000 0.035 0.000 1.285 494 A HN 0.887 nan 8.150 nan 0.000 0.405 495 V N 1.977 121.919 119.914 0.046 0.000 2.656 495 V HA 0.554 4.674 4.120 0.000 0.000 0.307 495 V C -0.687 175.461 176.094 0.089 0.000 1.051 495 V CA -0.294 62.040 62.300 0.058 0.000 0.893 495 V CB 1.775 33.639 31.823 0.068 0.000 0.999 495 V HN 0.746 nan 8.190 nan 0.000 0.426 496 I N 5.393 126.015 120.570 0.087 0.000 2.436 496 I HA 0.546 4.716 4.170 0.000 0.000 0.289 496 I C -0.937 175.254 176.117 0.123 0.000 1.010 496 I CA -0.451 60.928 61.300 0.132 0.000 1.098 496 I CB 1.880 39.942 38.000 0.103 0.000 1.266 496 I HN 0.445 nan 8.210 nan 0.000 0.434 497 I N 5.660 126.328 120.570 0.164 0.000 2.436 497 I HA 0.433 4.603 4.170 0.000 0.000 0.289 497 I C -0.992 175.158 176.117 0.055 0.000 1.010 497 I CA -0.532 60.837 61.300 0.114 0.000 1.098 497 I CB 1.725 39.832 38.000 0.178 0.000 1.266 497 I HN 0.532 nan 8.210 nan 0.000 0.434 498 D N 4.605 124.930 120.400 -0.125 0.000 2.837 498 D HA 0.455 5.095 4.640 0.000 0.000 0.294 498 D C 0.839 176.635 176.300 -0.841 0.000 1.158 498 D CA -0.492 53.228 54.000 -0.466 0.000 1.073 498 D CB 0.792 41.509 40.800 -0.138 0.000 1.419 498 D HN 0.368 nan 8.370 nan 0.000 0.584 499 A N -0.551 121.748 122.820 -0.869 0.000 2.024 499 A HA -0.152 4.168 4.320 0.000 0.000 0.220 499 A C 1.223 178.777 177.584 -0.049 0.000 1.164 499 A CA 1.788 53.531 52.037 -0.491 0.000 0.643 499 A CB -0.785 18.108 19.000 -0.177 0.000 0.806 499 A HN 0.527 nan 8.150 nan 0.000 0.451 500 D N -0.903 119.454 120.400 -0.072 0.000 2.340 500 D HA 0.357 4.998 4.640 0.000 0.000 0.220 500 D C 1.073 177.315 176.300 -0.096 0.000 1.039 500 D CA 1.245 55.231 54.000 -0.024 0.000 0.866 500 D CB 0.156 40.935 40.800 -0.035 0.000 0.913 500 D HN 0.634 nan 8.370 nan 0.000 0.523 501 G N 0.345 109.050 108.800 -0.158 0.000 2.525 501 G HA2 0.148 4.108 3.960 0.000 0.000 0.685 501 G HA3 0.148 4.108 3.960 0.000 0.000 0.685 501 G C -0.837 173.937 174.900 -0.209 0.000 1.290 501 G CA -0.509 44.326 45.100 -0.440 0.000 0.915 501 G HN 0.319 nan 8.290 nan 0.000 0.548 502 A N -0.572 122.126 122.820 -0.204 0.000 2.309 502 A HA 0.829 5.149 4.320 0.000 0.000 0.290 502 A C 0.573 178.133 177.584 -0.040 0.000 1.206 502 A CA 0.345 52.348 52.037 -0.057 0.000 0.850 502 A CB 0.457 19.452 19.000 -0.009 0.000 1.118 502 A HN 2.342 nan 8.150 nan 0.000 0.523 503 V N 0.472 120.382 119.914 -0.007 0.000 2.709 503 V HA 0.488 4.608 4.120 0.000 0.000 0.308 503 V C -0.723 175.378 176.094 0.011 0.000 1.062 503 V CA -1.176 61.121 62.300 -0.005 0.000 0.901 503 V CB 1.857 33.672 31.823 -0.013 0.000 1.003 503 V HN 0.728 nan 8.190 nan 0.000 0.425 504 D N 2.877 123.283 120.400 0.009 0.000 2.425 504 D HA 0.253 4.893 4.640 0.000 0.000 0.247 504 D C 0.135 176.436 176.300 0.003 0.000 1.147 504 D CA 0.246 54.251 54.000 0.008 0.000 0.879 504 D CB 2.044 42.848 40.800 0.006 0.000 1.179 504 D HN 0.523 nan 8.370 nan 0.000 0.456 505 V N 5.066 124.982 119.914 0.003 0.000 2.572 505 V HA 0.095 4.215 4.120 0.000 0.000 0.291 505 V C -1.783 174.305 176.094 -0.011 0.000 1.039 505 V CA -1.200 61.097 62.300 -0.005 0.000 1.055 505 V CB 0.633 32.454 31.823 -0.003 0.000 0.969 505 V HN 0.409 nan 8.190 nan 0.000 0.482 506 P HA 0.091 nan 4.420 nan 0.000 0.268 506 P C 0.874 178.155 177.300 -0.033 0.000 1.205 506 P CA -0.111 62.975 63.100 -0.022 0.000 0.771 506 P CB 0.660 32.342 31.700 -0.029 0.000 0.858 507 E N 1.779 121.967 120.200 -0.020 0.000 2.130 507 E HA -0.230 4.120 4.350 0.000 0.000 0.196 507 E C 1.561 178.085 176.600 -0.126 0.000 0.998 507 E CA 1.799 58.183 56.400 -0.026 0.000 0.806 507 E CB -0.072 29.650 29.700 0.037 0.000 0.738 507 E HN 0.544 nan 8.360 nan 0.000 0.459 508 S N 0.389 116.025 115.700 -0.107 0.000 2.383 508 S HA -0.234 4.236 4.470 0.000 0.000 0.229 508 S C 1.976 176.471 174.600 -0.175 0.000 1.030 508 S CA 1.257 59.371 58.200 -0.144 0.000 1.002 508 S CB -0.340 62.808 63.200 -0.086 0.000 0.829 508 S HN 0.144 nan 8.310 nan 0.000 0.467 509 R N 1.614 122.035 120.500 -0.131 0.000 2.075 509 R HA 0.212 4.552 4.340 0.000 0.000 0.232 509 R C 2.115 178.323 176.300 -0.153 0.000 1.126 509 R CA 1.554 57.582 56.100 -0.120 0.000 0.963 509 R CB -0.954 29.297 30.300 -0.082 0.000 0.858 509 R HN 0.566 nan 8.270 nan 0.000 0.435 510 I N 0.452 120.925 120.570 -0.162 0.000 2.286 510 I HA -0.223 3.947 4.170 0.000 0.000 0.248 510 I C 2.296 178.199 176.117 -0.357 0.000 1.115 510 I CA 1.337 62.539 61.300 -0.163 0.000 1.392 510 I CB -0.406 37.557 38.000 -0.061 0.000 1.065 510 I HN 0.303 nan 8.210 nan 0.000 0.418 511 A N 0.627 123.041 122.820 -0.677 0.000 1.898 511 A HA -0.212 4.108 4.320 0.000 0.000 0.216 511 A C 2.190 179.467 177.584 -0.510 0.000 1.181 511 A CA 1.646 52.987 52.037 -1.159 0.000 0.620 511 A CB -0.548 17.720 19.000 -1.221 0.000 0.819 511 A HN 0.444 nan 8.150 nan 0.000 0.442 512 E N 0.045 120.061 120.200 -0.307 0.000 2.051 512 E HA -0.163 4.187 4.350 0.000 0.000 0.192 512 E C 1.932 178.450 176.600 -0.137 0.000 0.991 512 E CA 1.297 57.592 56.400 -0.175 0.000 0.799 512 E CB -0.357 29.265 29.700 -0.130 0.000 0.748 512 E HN 0.622 nan 8.360 nan 0.000 0.449 513 L N 0.669 121.811 121.223 -0.135 0.000 2.046 513 L HA -0.190 4.150 4.340 0.000 0.000 0.208 513 L C 2.605 179.431 176.870 -0.074 0.000 1.077 513 L CA 1.095 55.880 54.840 -0.092 0.000 0.747 513 L CB -0.512 41.504 42.059 -0.072 0.000 0.896 513 L HN 0.158 nan 8.230 nan 0.000 0.432 514 A N -0.005 122.782 122.820 -0.054 0.000 1.933 514 A HA -0.186 4.134 4.320 0.000 0.000 0.218 514 A C 2.403 179.998 177.584 0.019 0.000 1.175 514 A CA 1.415 53.480 52.037 0.047 0.000 0.628 514 A CB -0.433 18.726 19.000 0.265 0.000 0.814 514 A HN 0.317 nan 8.150 nan 0.000 0.444 515 R N -0.662 119.835 120.500 -0.005 0.000 2.092 515 R HA -0.011 4.329 4.340 0.000 0.000 0.231 515 R C 2.464 178.739 176.300 -0.043 0.000 1.119 515 R CA 1.066 57.167 56.100 0.001 0.000 0.970 515 R CB -0.390 29.906 30.300 -0.006 0.000 0.864 515 R HN 0.506 nan 8.270 nan 0.000 0.440 516 A N 1.112 123.892 122.820 -0.066 0.000 1.933 516 A HA -0.131 4.189 4.320 0.000 0.000 0.218 516 A C 2.100 179.620 177.584 -0.106 0.000 1.175 516 A CA 1.166 53.158 52.037 -0.075 0.000 0.628 516 A CB -0.403 18.554 19.000 -0.072 0.000 0.814 516 A HN 0.170 nan 8.150 nan 0.000 0.444 517 I N -0.369 120.108 120.570 -0.154 0.000 2.252 517 I HA -0.245 3.925 4.170 0.000 0.000 0.245 517 I C 2.285 178.212 176.117 -0.316 0.000 1.102 517 I CA 1.191 62.333 61.300 -0.263 0.000 1.385 517 I CB -0.261 37.502 38.000 -0.395 0.000 1.064 517 I HN 0.308 nan 8.210 nan 0.000 0.414 518 I N 0.500 120.914 120.570 -0.259 0.000 2.142 518 I HA -0.282 3.888 4.170 0.000 0.000 0.240 518 I C 2.432 178.504 176.117 -0.074 0.000 1.078 518 I CA 1.586 62.797 61.300 -0.149 0.000 1.343 518 I CB -0.417 37.576 38.000 -0.013 0.000 1.046 518 I HN 0.231 nan 8.210 nan 0.000 0.405 519 E N 0.201 120.367 120.200 -0.057 0.000 2.110 519 E HA -0.228 4.122 4.350 0.000 0.000 0.193 519 E C 2.243 178.817 176.600 -0.043 0.000 0.988 519 E CA 1.571 57.950 56.400 -0.036 0.000 0.804 519 E CB -0.146 29.537 29.700 -0.029 0.000 0.745 519 E HN 0.400 nan 8.360 nan 0.000 0.458 520 S N 0.628 116.288 115.700 -0.066 0.000 2.402 520 S HA -0.104 4.366 4.470 0.000 0.000 0.229 520 S C 1.823 176.391 174.600 -0.053 0.000 1.021 520 S CA 0.717 58.881 58.200 -0.060 0.000 0.974 520 S CB 0.017 63.173 63.200 -0.074 0.000 0.800 520 S HN 0.154 nan 8.310 nan 0.000 0.484 521 R N 0.836 121.297 120.500 -0.065 0.000 2.210 521 R HA 0.269 4.609 4.340 0.000 0.000 0.203 521 R C 1.018 177.315 176.300 -0.005 0.000 1.010 521 R CA 0.171 56.252 56.100 -0.031 0.000 1.008 521 R CB -0.244 30.041 30.300 -0.026 0.000 0.923 521 R HN 0.299 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517