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_N 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 0.000 174.721 174.700 0.035 0.000 1.109 302 T CA 0.000 62.123 62.100 0.038 0.000 1.349 302 T CB 0.000 68.901 68.868 0.055 0.000 0.612 303 I N 2.717 123.309 120.570 0.036 0.000 2.498 303 I HA 0.709 4.880 4.170 0.000 0.000 0.290 303 I C -0.209 175.940 176.117 0.054 0.000 1.032 303 I CA -0.913 60.411 61.300 0.039 0.000 1.073 303 I CB 2.013 40.031 38.000 0.030 0.000 1.251 303 I HN 0.574 nan 8.210 nan 0.000 0.426 304 V N 2.694 122.647 119.914 0.065 0.000 2.960 304 V HA 1.061 5.181 4.120 0.000 0.000 0.315 304 V C -0.597 175.553 176.094 0.094 0.000 1.087 304 V CA -0.702 61.647 62.300 0.081 0.000 0.982 304 V CB 1.782 33.653 31.823 0.080 0.000 1.039 304 V HN 0.895 nan 8.190 nan 0.000 0.437 305 A N 3.309 126.196 122.820 0.113 0.000 2.540 305 A HA 0.910 5.230 4.320 0.000 0.000 0.297 305 A C -1.222 176.453 177.584 0.151 0.000 1.056 305 A CA -0.433 51.680 52.037 0.126 0.000 0.700 305 A CB 1.568 20.636 19.000 0.114 0.000 1.280 305 A HN 2.245 nan 8.150 nan 0.000 0.398 306 L N -1.261 120.073 121.223 0.184 0.000 2.469 306 L HA 0.797 5.137 4.340 0.000 0.000 0.256 306 L C -0.713 176.315 176.870 0.263 0.000 1.006 306 L CA -0.824 54.153 54.840 0.228 0.000 0.832 306 L CB 1.580 43.822 42.059 0.303 0.000 1.421 306 L HN 0.487 nan 8.230 nan 0.000 0.410 307 K N 1.125 121.691 120.400 0.276 0.000 2.156 307 K HA 0.610 4.931 4.320 0.000 0.000 0.271 307 K C -1.454 175.355 176.600 0.347 0.000 0.995 307 K CA -0.538 55.881 56.287 0.221 0.000 0.890 307 K CB 1.364 33.950 32.500 0.143 0.000 1.073 307 K HN 0.716 nan 8.250 nan 0.000 0.454 308 Y N -0.212 120.192 120.300 0.174 0.000 2.633 308 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 308 Y C -2.909 173.046 175.900 0.092 0.000 1.045 308 Y CA -3.710 54.456 58.100 0.111 0.000 1.098 308 Y CB 0.401 38.909 38.460 0.081 0.000 1.296 308 Y HN 0.376 nan 8.280 nan 0.000 0.494 309 P HA 0.256 nan 4.420 nan 0.000 0.269 309 P C 0.496 177.865 177.300 0.115 0.000 1.252 309 P CA 1.795 64.969 63.100 0.124 0.000 0.780 309 P CB 0.597 32.375 31.700 0.131 0.000 0.829 310 G N 2.237 111.020 108.800 -0.028 0.000 2.179 310 G HA2 0.059 4.019 3.960 0.000 0.000 0.220 310 G HA3 0.059 4.019 3.960 0.000 0.000 0.220 310 G C 0.307 175.124 174.900 -0.140 0.000 0.990 310 G CA -0.338 44.773 45.100 0.018 0.000 0.646 310 G HN 0.923 nan 8.290 nan 0.000 0.517 311 G N -2.212 106.206 108.800 -0.636 0.000 2.348 311 G HA2 0.662 4.623 3.960 0.000 0.000 0.296 311 G HA3 0.662 4.623 3.960 0.000 0.000 0.296 311 G C -1.552 172.926 174.900 -0.704 0.000 1.258 311 G CA 0.419 45.130 45.100 -0.648 0.000 0.868 311 G HN 1.567 nan 8.290 nan 0.000 0.488 312 V N -1.122 118.639 119.914 -0.254 0.000 3.049 312 V HA 0.834 4.955 4.120 0.000 0.000 0.309 312 V C -1.256 174.997 176.094 0.265 0.000 1.148 312 V CA -0.547 61.782 62.300 0.050 0.000 0.990 312 V CB 1.926 33.798 31.823 0.081 0.000 1.039 312 V HN 1.582 nan 8.190 nan 0.000 0.430 313 V N 7.025 127.113 119.914 0.291 0.000 2.789 313 V HA 0.761 4.881 4.120 0.000 0.000 0.311 313 V C -0.801 175.394 176.094 0.169 0.000 1.073 313 V CA -0.508 61.936 62.300 0.240 0.000 0.921 313 V CB 1.880 33.842 31.823 0.231 0.000 1.009 313 V HN 1.033 nan 8.190 nan 0.000 0.426 314 M N 6.113 125.792 119.600 0.131 0.000 2.395 314 M HA 0.893 5.374 4.480 0.000 0.000 0.307 314 M C -0.988 175.358 176.300 0.076 0.000 1.091 314 M CA -0.356 55.007 55.300 0.105 0.000 0.919 314 M CB 1.892 34.554 32.600 0.103 0.000 1.662 314 M HN 0.953 nan 8.290 nan 0.000 0.440 315 A N 2.780 125.640 122.820 0.068 0.000 2.539 315 A HA 0.984 5.305 4.320 0.000 0.000 0.296 315 A C -0.917 176.692 177.584 0.040 0.000 1.073 315 A CA -0.441 51.626 52.037 0.050 0.000 0.700 315 A CB 1.929 20.963 19.000 0.058 0.000 1.296 315 A HN 0.969 nan 8.150 nan 0.000 0.405 316 G N 0.484 109.298 108.800 0.024 0.000 2.690 316 G HA2 0.575 4.536 3.960 0.000 0.000 0.293 316 G HA3 0.575 4.536 3.960 0.000 0.000 0.293 316 G C -1.018 173.894 174.900 0.019 0.000 1.399 316 G CA -0.168 44.943 45.100 0.019 0.000 0.890 316 G HN 0.914 nan 8.290 nan 0.000 0.485 317 D N -0.660 119.752 120.400 0.019 0.000 2.414 317 D HA 0.212 4.852 4.640 0.000 0.000 0.259 317 D C 0.103 176.405 176.300 0.003 0.000 1.269 317 D CA -0.451 53.559 54.000 0.016 0.000 1.028 317 D CB 1.197 42.003 40.800 0.011 0.000 1.093 317 D HN 0.279 nan 8.370 nan 0.000 0.545 318 R N -0.788 119.710 120.500 -0.004 0.000 2.535 318 R HA 0.178 4.518 4.340 0.000 0.000 0.323 318 R C 0.706 176.999 176.300 -0.011 0.000 0.979 318 R CA -0.479 55.615 56.100 -0.009 0.000 1.120 318 R CB 0.148 30.439 30.300 -0.016 0.000 1.306 318 R HN 0.444 nan 8.270 nan 0.000 0.540 319 R N 0.998 121.491 120.500 -0.011 0.000 2.577 319 R HA 0.304 4.644 4.340 0.000 0.000 0.269 319 R C -0.588 175.711 176.300 -0.001 0.000 1.084 319 R CA 0.081 56.174 56.100 -0.011 0.000 1.163 319 R CB 0.926 31.216 30.300 -0.017 0.000 1.100 319 R HN -0.009 nan 8.270 nan 0.000 0.547 320 S N 0.930 116.630 115.700 -0.001 0.000 2.603 320 S HA 0.384 4.854 4.470 0.000 0.000 0.274 320 S C -1.441 173.160 174.600 0.002 0.000 1.168 320 S CA -0.628 57.575 58.200 0.005 0.000 0.963 320 S CB 1.386 64.592 63.200 0.010 0.000 1.078 320 S HN 0.731 nan 8.310 nan 0.000 0.477 321 T N 1.847 116.403 114.554 0.003 0.000 2.893 321 T HA 0.648 4.998 4.350 0.000 0.000 0.291 321 T C -0.761 173.941 174.700 0.004 0.000 1.028 321 T CA -0.747 61.354 62.100 0.002 0.000 0.995 321 T CB 1.797 70.665 68.868 0.001 0.000 1.051 321 T HN 0.481 nan 8.240 nan 0.000 0.470 322 Q N 0.976 120.778 119.800 0.003 0.000 2.644 322 Q HA 0.543 4.883 4.340 0.000 0.000 0.245 322 Q C 0.856 176.857 176.000 0.003 0.000 1.064 322 Q CA 0.910 56.715 55.803 0.004 0.000 0.860 322 Q CB 0.040 28.780 28.738 0.003 0.000 1.145 322 Q HN 1.338 nan 8.270 nan 0.000 0.515 323 G N 2.315 111.117 108.800 0.003 0.000 2.588 323 G HA2 -0.375 3.585 3.960 0.000 0.000 0.273 323 G HA3 -0.375 3.585 3.960 0.000 0.000 0.273 323 G C 0.711 175.612 174.900 0.001 0.000 1.211 323 G CA 0.237 45.339 45.100 0.003 0.000 0.958 323 G HN 0.513 nan 8.290 nan 0.000 0.543 324 N N 0.863 119.563 118.700 -0.000 0.000 2.405 324 N HA 0.177 4.917 4.740 0.000 0.000 0.175 324 N C 1.238 176.745 175.510 -0.005 0.000 1.051 324 N CA 0.491 53.539 53.050 -0.003 0.000 0.899 324 N CB -0.077 38.408 38.487 -0.004 0.000 1.000 324 N HN 0.574 nan 8.380 nan 0.000 0.451 325 M N 1.259 120.857 119.600 -0.004 0.000 2.219 325 M HA 0.158 4.638 4.480 0.000 0.000 0.353 325 M C 0.052 176.348 176.300 -0.006 0.000 1.304 325 M CA 0.208 55.505 55.300 -0.005 0.000 1.115 325 M CB 0.960 33.558 32.600 -0.003 0.000 1.664 325 M HN -0.150 nan 8.290 nan 0.000 0.459 326 I N 2.844 123.409 120.570 -0.009 0.000 2.421 326 I HA -0.017 4.154 4.170 0.000 0.000 0.291 326 I C 1.154 177.267 176.117 -0.007 0.000 1.089 326 I CA 0.082 61.376 61.300 -0.010 0.000 1.354 326 I CB 0.806 38.796 38.000 -0.017 0.000 1.413 326 I HN 0.847 nan 8.210 nan 0.000 0.513 327 S N 3.609 119.307 115.700 -0.004 0.000 2.511 327 S HA 0.308 4.778 4.470 0.000 0.000 0.214 327 S C 0.643 175.243 174.600 0.001 0.000 0.997 327 S CA -0.024 58.176 58.200 -0.000 0.000 0.908 327 S CB 0.590 63.791 63.200 0.003 0.000 0.803 327 S HN 0.707 nan 8.310 nan 0.000 0.504 328 G N -0.014 108.785 108.800 -0.001 0.000 2.759 328 G HA2 0.596 4.557 3.960 0.000 0.000 0.297 328 G HA3 0.596 4.557 3.960 0.000 0.000 0.297 328 G C -0.380 174.516 174.900 -0.007 0.000 1.434 328 G CA -0.894 44.206 45.100 0.000 0.000 0.980 328 G HN 0.097 nan 8.290 nan 0.000 0.531 329 R N -0.084 120.410 120.500 -0.010 0.000 2.517 329 R HA 0.168 4.508 4.340 0.000 0.000 0.265 329 R C 0.080 176.365 176.300 -0.024 0.000 0.921 329 R CA 0.328 56.414 56.100 -0.023 0.000 1.054 329 R CB 0.983 31.265 30.300 -0.032 0.000 1.340 329 R HN 0.607 nan 8.270 nan 0.000 0.551 330 D N 0.084 120.479 120.400 -0.008 0.000 2.673 330 D HA 0.041 4.681 4.640 0.000 0.000 0.278 330 D C -0.144 176.163 176.300 0.012 0.000 1.393 330 D CA -0.206 53.792 54.000 -0.002 0.000 0.805 330 D CB 0.205 41.007 40.800 0.004 0.000 1.110 330 D HN -0.229 nan 8.370 nan 0.000 0.476 331 V N 1.448 121.370 119.914 0.013 0.000 2.493 331 V HA 0.045 4.165 4.120 0.000 0.000 0.292 331 V C 0.949 177.049 176.094 0.009 0.000 1.016 331 V CA 0.109 62.424 62.300 0.026 0.000 1.097 331 V CB 0.099 31.938 31.823 0.027 0.000 0.947 331 V HN 0.067 nan 8.190 nan 0.000 0.479 332 R N 4.444 124.953 120.500 0.015 0.000 2.221 332 R HA 0.353 4.693 4.340 0.000 0.000 0.327 332 R C 0.363 176.587 176.300 -0.127 0.000 1.033 332 R CA -0.385 55.653 56.100 -0.104 0.000 0.887 332 R CB 1.166 31.374 30.300 -0.154 0.000 1.057 332 R HN 0.641 nan 8.270 nan 0.000 0.455 333 K N 0.981 121.279 120.400 -0.170 0.000 2.402 333 K HA 0.175 4.496 4.320 0.000 0.000 0.203 333 K C -0.254 176.263 176.600 -0.139 0.000 1.077 333 K CA 0.123 56.365 56.287 -0.075 0.000 1.051 333 K CB 1.313 33.804 32.500 -0.016 0.000 0.907 333 K HN 0.190 nan 8.250 nan 0.000 0.554 334 V N 1.960 121.669 119.914 -0.341 0.000 2.409 334 V HA 0.359 4.479 4.120 0.000 0.000 0.291 334 V C -1.292 174.544 176.094 -0.430 0.000 1.020 334 V CA -0.812 61.352 62.300 -0.227 0.000 0.848 334 V CB 0.749 32.510 31.823 -0.103 0.000 0.990 334 V HN 0.046 nan 8.190 nan 0.000 0.430 335 Y N 3.627 123.974 120.300 0.078 0.000 2.462 335 Y HA 0.582 5.132 4.550 0.000 0.000 0.346 335 Y C 0.227 176.186 175.900 0.097 0.000 0.976 335 Y CA -0.960 57.190 58.100 0.083 0.000 1.044 335 Y CB 1.897 40.410 38.460 0.089 0.000 1.230 335 Y HN 0.458 nan 8.280 nan 0.000 0.455 336 I N 2.662 123.383 120.570 0.252 0.000 2.452 336 I HA 0.033 4.204 4.170 0.000 0.000 0.287 336 I C 0.961 177.190 176.117 0.187 0.000 1.079 336 I CA 0.330 61.735 61.300 0.176 0.000 1.387 336 I CB 1.001 39.067 38.000 0.110 0.000 1.404 336 I HN 0.862 nan 8.210 nan 0.000 0.522 337 T N 0.400 115.070 114.554 0.194 0.000 3.037 337 T HA 0.113 4.463 4.350 0.000 0.000 0.252 337 T C 0.171 174.913 174.700 0.070 0.000 1.073 337 T CA 0.072 62.276 62.100 0.173 0.000 1.091 337 T CB 0.029 69.094 68.868 0.328 0.000 0.935 337 T HN 0.730 nan 8.240 nan 0.000 0.488 338 D N -0.570 119.875 120.400 0.076 0.000 2.779 338 D HA 0.164 4.804 4.640 0.000 0.000 0.331 338 D C -0.411 175.904 176.300 0.025 0.000 1.331 338 D CA -0.590 53.435 54.000 0.042 0.000 0.866 338 D CB 0.221 41.041 40.800 0.032 0.000 1.409 338 D HN -0.234 nan 8.370 nan 0.000 0.486 339 D N -1.163 119.229 120.400 -0.014 0.000 2.221 339 D HA -0.125 4.515 4.640 0.000 0.000 0.204 339 D C 0.294 176.326 176.300 -0.446 0.000 0.982 339 D CA 1.488 55.361 54.000 -0.211 0.000 0.857 339 D CB 0.005 40.666 40.800 -0.233 0.000 0.934 339 D HN 0.364 nan 8.370 nan 0.000 0.475 340 Y N -0.950 119.405 120.300 0.091 0.000 2.707 340 Y HA 0.177 4.727 4.550 0.000 0.000 0.249 340 Y C 0.383 176.389 175.900 0.177 0.000 1.166 340 Y CA -0.366 57.809 58.100 0.125 0.000 1.184 340 Y CB 0.701 39.245 38.460 0.139 0.000 1.240 340 Y HN -0.196 nan 8.280 nan 0.000 0.547 341 T N -1.821 112.886 114.554 0.255 0.000 2.864 341 T HA 0.928 5.278 4.350 0.000 0.000 0.299 341 T C -0.829 174.010 174.700 0.232 0.000 1.166 341 T CA -0.869 61.403 62.100 0.286 0.000 1.007 341 T CB 2.264 71.339 68.868 0.345 0.000 1.219 341 T HN 0.075 nan 8.240 nan 0.000 0.506 342 A N 1.286 124.252 122.820 0.243 0.000 2.547 342 A HA 0.869 5.189 4.320 0.000 0.000 0.297 342 A C -0.168 177.542 177.584 0.209 0.000 1.056 342 A CA -0.683 51.482 52.037 0.213 0.000 0.688 342 A CB 1.494 20.590 19.000 0.159 0.000 1.282 342 A HN 1.574 nan 8.150 nan 0.000 0.400 343 T N -0.844 113.834 114.554 0.208 0.000 2.887 343 T HA 0.807 5.157 4.350 0.000 0.000 0.288 343 T C -0.024 174.748 174.700 0.120 0.000 1.021 343 T CA -0.173 62.014 62.100 0.145 0.000 1.000 343 T CB 1.874 70.808 68.868 0.111 0.000 1.034 343 T HN 1.782 nan 8.240 nan 0.000 0.467 344 G N 2.023 110.858 108.800 0.059 0.000 2.683 344 G HA2 0.617 4.577 3.960 0.000 0.000 0.299 344 G HA3 0.617 4.577 3.960 0.000 0.000 0.299 344 G C -1.230 173.657 174.900 -0.021 0.000 1.432 344 G CA -0.732 44.388 45.100 0.033 0.000 0.978 344 G HN 0.729 nan 8.290 nan 0.000 0.513 345 I N 1.467 122.017 120.570 -0.034 0.000 2.493 345 I HA 0.562 4.732 4.170 0.000 0.000 0.298 345 I C 0.658 176.750 176.117 -0.042 0.000 0.998 345 I CA -0.852 60.388 61.300 -0.101 0.000 1.137 345 I CB 2.342 40.234 38.000 -0.181 0.000 1.310 345 I HN 0.553 nan 8.210 nan 0.000 0.445 346 A N 4.492 127.285 122.820 -0.045 0.000 2.798 346 A HA 0.795 5.115 4.320 0.000 0.000 0.316 346 A C 0.365 177.943 177.584 -0.011 0.000 1.506 346 A CA 0.321 52.348 52.037 -0.016 0.000 1.162 346 A CB -0.856 18.140 19.000 -0.007 0.000 1.138 346 A HN 0.936 nan 8.150 nan 0.000 0.532 347 G N 0.165 108.965 108.800 0.001 0.000 2.604 347 G HA2 0.532 4.493 3.960 0.000 0.000 0.242 347 G HA3 0.532 4.493 3.960 0.000 0.000 0.242 347 G C 0.024 174.937 174.900 0.023 0.000 1.208 347 G CA 0.287 45.392 45.100 0.008 0.000 0.912 347 G HN 0.900 nan 8.290 nan 0.000 0.502 348 T N -0.747 113.824 114.554 0.028 0.000 2.734 348 T HA 0.456 4.807 4.350 0.000 0.000 0.314 348 T C 1.785 176.519 174.700 0.056 0.000 1.057 348 T CA 0.909 63.030 62.100 0.036 0.000 1.047 348 T CB 1.207 70.094 68.868 0.031 0.000 0.991 348 T HN 1.508 nan 8.240 nan 0.000 0.540 349 A N 1.102 123.958 122.820 0.060 0.000 1.933 349 A HA 0.199 4.520 4.320 0.000 0.000 0.218 349 A C 2.645 180.286 177.584 0.095 0.000 1.175 349 A CA 1.665 53.755 52.037 0.090 0.000 0.628 349 A CB -1.507 17.540 19.000 0.078 0.000 0.814 349 A HN 1.180 nan 8.150 nan 0.000 0.444 350 A N -0.458 122.400 122.820 0.063 0.000 1.858 350 A HA -0.022 4.298 4.320 0.000 0.000 0.216 350 A C 2.227 179.848 177.584 0.061 0.000 1.190 350 A CA 1.853 53.919 52.037 0.049 0.000 0.617 350 A CB -1.065 17.956 19.000 0.035 0.000 0.827 350 A HN 0.410 nan 8.150 nan 0.000 0.443 351 V N -0.055 119.900 119.914 0.069 0.000 2.343 351 V HA -0.259 3.861 4.120 0.000 0.000 0.247 351 V C 3.044 179.210 176.094 0.120 0.000 1.051 351 V CA 2.027 64.380 62.300 0.089 0.000 1.036 351 V CB -1.290 30.570 31.823 0.062 0.000 0.654 351 V HN 0.630 nan 8.190 nan 0.000 0.451 352 A N -0.635 122.259 122.820 0.123 0.000 1.873 352 A HA -0.166 4.154 4.320 0.000 0.000 0.215 352 A C 2.457 180.186 177.584 0.241 0.000 1.186 352 A CA 2.050 54.202 52.037 0.191 0.000 0.616 352 A CB -0.754 18.374 19.000 0.215 0.000 0.823 352 A HN 0.315 nan 8.150 nan 0.000 0.442 353 V N 0.038 120.036 119.914 0.140 0.000 2.358 353 V HA -0.160 3.960 4.120 0.000 0.000 0.246 353 V C 2.452 178.459 176.094 -0.145 0.000 1.047 353 V CA 2.384 64.558 62.300 -0.210 0.000 1.035 353 V CB -0.531 31.176 31.823 -0.193 0.000 0.658 353 V HN 0.559 nan 8.190 nan 0.000 0.452 354 E N -0.491 119.701 120.200 -0.013 0.000 2.051 354 E HA -0.228 4.122 4.350 0.000 0.000 0.192 354 E C 1.996 178.616 176.600 0.034 0.000 0.991 354 E CA 1.706 58.105 56.400 -0.002 0.000 0.799 354 E CB -0.488 29.225 29.700 0.021 0.000 0.748 354 E HN 0.700 nan 8.360 nan 0.000 0.449 355 F N 1.452 121.381 119.950 -0.034 0.000 2.134 355 F HA -0.189 4.339 4.527 0.001 0.000 0.299 355 F C 2.313 178.115 175.800 0.002 0.000 1.097 355 F CA 1.466 59.451 58.000 -0.025 0.000 1.264 355 F CB -0.060 38.919 39.000 -0.035 0.000 1.001 355 F HN -0.005 nan 8.300 nan 0.000 0.479 356 A N 0.115 123.092 122.820 0.262 0.000 1.930 356 A HA -0.192 4.128 4.320 0.000 0.000 0.217 356 A C 2.269 179.892 177.584 0.065 0.000 1.175 356 A CA 1.620 53.777 52.037 0.200 0.000 0.627 356 A CB -0.778 18.308 19.000 0.144 0.000 0.815 356 A HN 0.435 nan 8.150 nan 0.000 0.443 357 R N -0.973 119.497 120.500 -0.050 0.000 2.081 357 R HA -0.118 4.222 4.340 0.000 0.000 0.235 357 R C 2.036 178.302 176.300 -0.057 0.000 1.131 357 R CA 1.607 57.661 56.100 -0.078 0.000 0.960 357 R CB -0.366 29.869 30.300 -0.108 0.000 0.856 357 R HN 0.429 nan 8.270 nan 0.000 0.436 358 L N -0.048 121.129 121.223 -0.077 0.000 2.027 358 L HA -0.177 4.163 4.340 0.000 0.000 0.206 358 L C 1.992 178.818 176.870 -0.074 0.000 1.074 358 L CA 1.780 56.554 54.840 -0.110 0.000 0.745 358 L CB -0.945 41.000 42.059 -0.190 0.000 0.898 358 L HN 0.225 nan 8.230 nan 0.000 0.433 359 Y N 0.129 120.316 120.300 -0.188 0.000 2.333 359 Y HA -0.144 4.406 4.550 0.001 0.000 0.290 359 Y C 2.262 178.131 175.900 -0.051 0.000 1.144 359 Y CA 1.366 59.387 58.100 -0.132 0.000 1.228 359 Y CB -0.437 37.970 38.460 -0.089 0.000 0.985 359 Y HN 0.258 nan 8.280 nan 0.000 0.542 360 A N -1.075 121.715 122.820 -0.050 0.000 1.968 360 A HA -0.060 4.261 4.320 0.000 0.000 0.217 360 A C 2.277 179.803 177.584 -0.096 0.000 1.169 360 A CA 1.616 53.597 52.037 -0.092 0.000 0.638 360 A CB -1.052 17.942 19.000 -0.009 0.000 0.812 360 A HN 0.289 nan 8.150 nan 0.000 0.446 361 V N -0.083 119.785 119.914 -0.078 0.000 2.379 361 V HA -0.188 3.932 4.120 0.000 0.000 0.245 361 V C 2.421 178.487 176.094 -0.047 0.000 1.044 361 V CA 1.874 64.141 62.300 -0.056 0.000 1.036 361 V CB -0.682 31.097 31.823 -0.074 0.000 0.664 361 V HN 0.562 nan 8.190 nan 0.000 0.453 362 E N -0.187 119.954 120.200 -0.099 0.000 2.118 362 E HA -0.233 4.117 4.350 0.000 0.000 0.195 362 E C 2.142 178.724 176.600 -0.030 0.000 0.992 362 E CA 1.255 57.612 56.400 -0.071 0.000 0.804 362 E CB -0.077 29.560 29.700 -0.105 0.000 0.741 362 E HN 0.343 nan 8.360 nan 0.000 0.458 363 L N 0.767 121.893 121.223 -0.160 0.000 2.109 363 L HA -0.112 4.229 4.340 0.000 0.000 0.207 363 L C 2.224 179.096 176.870 0.003 0.000 1.086 363 L CA 1.540 56.291 54.840 -0.149 0.000 0.760 363 L CB -0.330 41.540 42.059 -0.315 0.000 0.910 363 L HN 0.075 nan 8.230 nan 0.000 0.437 364 E N -2.145 118.064 120.200 0.014 0.000 2.371 364 E HA -0.214 4.136 4.350 0.000 0.000 0.194 364 E C 1.952 178.606 176.600 0.089 0.000 1.012 364 E CA 0.267 56.696 56.400 0.049 0.000 0.860 364 E CB 0.148 29.865 29.700 0.027 0.000 0.811 364 E HN 0.540 nan 8.360 nan 0.000 0.502 365 H N -0.704 118.371 119.070 0.009 0.000 2.326 365 H HA -0.169 4.387 4.556 0.001 0.000 0.301 365 H C 1.692 177.043 175.328 0.039 0.000 1.081 365 H CA 2.127 58.183 56.048 0.012 0.000 1.334 365 H CB -0.309 29.456 29.762 0.004 0.000 1.385 365 H HN 0.274 nan 8.280 nan 0.000 0.504 366 Y N 1.024 121.321 120.300 -0.004 0.000 2.224 366 Y HA -0.166 4.384 4.550 0.001 0.000 0.289 366 Y C 2.617 178.477 175.900 -0.067 0.000 1.146 366 Y CA 1.970 60.038 58.100 -0.053 0.000 1.182 366 Y CB -0.083 38.369 38.460 -0.013 0.000 0.983 366 Y HN 0.381 nan 8.280 nan 0.000 0.524 367 E N 0.257 120.549 120.200 0.153 0.000 2.077 367 E HA -0.223 4.128 4.350 0.000 0.000 0.193 367 E C 2.000 178.571 176.600 -0.047 0.000 0.989 367 E CA 1.332 57.783 56.400 0.084 0.000 0.800 367 E CB -0.021 29.743 29.700 0.107 0.000 0.746 367 E HN 0.508 nan 8.360 nan 0.000 0.452 368 K N 0.224 120.579 120.400 -0.075 0.000 2.057 368 K HA -0.091 4.229 4.320 0.000 0.000 0.206 368 K C 2.330 178.828 176.600 -0.170 0.000 1.050 368 K CA 0.970 57.195 56.287 -0.104 0.000 0.935 368 K CB -0.074 32.370 32.500 -0.094 0.000 0.715 368 K HN 0.198 nan 8.250 nan 0.000 0.439 369 L N 0.991 122.053 121.223 -0.268 0.000 2.056 369 L HA -0.170 4.170 4.340 0.000 0.000 0.207 369 L C 1.836 178.531 176.870 -0.291 0.000 1.078 369 L CA 1.179 55.840 54.840 -0.299 0.000 0.749 369 L CB -0.161 41.667 42.059 -0.385 0.000 0.901 369 L HN 0.202 nan 8.230 nan 0.000 0.433 370 E N -0.824 119.139 120.200 -0.395 0.000 2.476 370 E HA 0.117 4.467 4.350 0.000 0.000 0.199 370 E C 1.495 177.988 176.600 -0.178 0.000 1.021 370 E CA 0.789 56.979 56.400 -0.349 0.000 0.907 370 E CB 0.766 30.095 29.700 -0.619 0.000 0.974 370 E HN 0.446 nan 8.360 nan 0.000 0.489 371 G N 1.398 110.122 108.800 -0.128 0.000 2.179 371 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 371 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 371 G C 0.467 175.369 174.900 0.003 0.000 0.977 371 G CA 0.638 45.708 45.100 -0.050 0.000 0.641 371 G HN 0.375 nan 8.290 nan 0.000 0.533 372 V N -3.822 116.111 119.914 0.032 0.000 3.114 372 V HA 0.905 5.026 4.120 0.000 0.000 0.308 372 V C -2.753 173.471 176.094 0.217 0.000 1.168 372 V CA -2.605 59.764 62.300 0.115 0.000 1.015 372 V CB 2.142 34.039 31.823 0.124 0.000 1.050 372 V HN 0.031 nan 8.190 nan 0.000 0.433 373 P HA 0.371 nan 4.420 nan 0.000 0.274 373 P C -0.591 176.822 177.300 0.189 0.000 1.237 373 P CA -0.417 62.809 63.100 0.211 0.000 0.793 373 P CB 0.483 32.274 31.700 0.151 0.000 0.977 374 L N 1.767 122.985 121.223 -0.009 0.000 2.467 374 L HA 0.184 4.524 4.340 0.000 0.000 0.270 374 L C 0.894 177.729 176.870 -0.058 0.000 1.205 374 L CA 0.595 55.270 54.840 -0.274 0.000 0.828 374 L CB -0.347 41.424 42.059 -0.479 0.000 1.101 374 L HN 0.508 nan 8.230 nan 0.000 0.479 375 T N -0.057 114.471 114.554 -0.044 0.000 2.813 375 T HA 0.072 4.422 4.350 0.000 0.000 0.297 375 T C 1.103 175.820 174.700 0.029 0.000 1.036 375 T CA -0.110 62.032 62.100 0.069 0.000 1.044 375 T CB 0.124 69.037 68.868 0.074 0.000 0.993 375 T HN 0.429 nan 8.240 nan 0.000 0.535 376 F N 1.529 121.462 119.950 -0.028 0.000 2.161 376 F HA 0.040 4.567 4.527 0.000 0.000 0.300 376 F C 2.523 178.271 175.800 -0.086 0.000 1.089 376 F CA 1.526 59.498 58.000 -0.047 0.000 1.282 376 F CB -0.950 38.017 39.000 -0.054 0.000 1.010 376 F HN 0.761 nan 8.300 nan 0.000 0.485 377 A N 0.173 122.938 122.820 -0.091 0.000 1.933 377 A HA -0.058 4.262 4.320 0.000 0.000 0.218 377 A C 2.514 179.916 177.584 -0.303 0.000 1.175 377 A CA 1.633 53.533 52.037 -0.228 0.000 0.628 377 A CB -1.773 17.170 19.000 -0.094 0.000 0.814 377 A HN 0.486 nan 8.150 nan 0.000 0.444 378 G N -0.277 108.391 108.800 -0.220 0.000 2.422 378 G HA2 -0.223 3.738 3.960 0.000 0.000 0.218 378 G HA3 -0.223 3.738 3.960 0.000 0.000 0.218 378 G C 1.664 176.412 174.900 -0.253 0.000 1.146 378 G CA 1.083 46.043 45.100 -0.233 0.000 0.769 378 G HN 0.591 nan 8.290 nan 0.000 0.547 379 K N -0.038 120.197 120.400 -0.276 0.000 2.057 379 K HA 0.066 4.387 4.320 0.000 0.000 0.207 379 K C 2.401 178.897 176.600 -0.173 0.000 1.049 379 K CA 0.868 57.036 56.287 -0.198 0.000 0.931 379 K CB -0.214 32.169 32.500 -0.194 0.000 0.714 379 K HN 0.332 nan 8.250 nan 0.000 0.440 380 I N 1.356 121.670 120.570 -0.427 0.000 2.226 380 I HA -0.280 3.890 4.170 0.000 0.000 0.245 380 I C 2.250 178.196 176.117 -0.285 0.000 1.100 380 I CA 1.020 62.084 61.300 -0.393 0.000 1.374 380 I CB -0.407 37.141 38.000 -0.752 0.000 1.057 380 I HN 0.207 nan 8.210 nan 0.000 0.413 381 N N 1.221 119.723 118.700 -0.330 0.000 2.084 381 N HA -0.176 4.564 4.740 0.000 0.000 0.190 381 N C 1.977 177.441 175.510 -0.076 0.000 1.030 381 N CA 1.431 54.357 53.050 -0.207 0.000 0.849 381 N CB -0.024 38.359 38.487 -0.173 0.000 1.012 381 N HN 0.102 nan 8.380 nan 0.000 0.423 382 R N -0.050 120.418 120.500 -0.053 0.000 2.091 382 R HA -0.121 4.220 4.340 0.000 0.000 0.238 382 R C 1.956 178.282 176.300 0.044 0.000 1.136 382 R CA 0.767 56.874 56.100 0.012 0.000 0.959 382 R CB -1.093 29.222 30.300 0.024 0.000 0.856 382 R HN 0.304 nan 8.270 nan 0.000 0.437 383 L N 0.945 122.192 121.223 0.041 0.000 2.046 383 L HA -0.047 4.293 4.340 0.000 0.000 0.208 383 L C 2.308 179.065 176.870 -0.188 0.000 1.077 383 L CA 1.837 56.568 54.840 -0.183 0.000 0.747 383 L CB -0.840 40.926 42.059 -0.487 0.000 0.896 383 L HN 0.142 nan 8.230 nan 0.000 0.432 384 A N -0.468 122.337 122.820 -0.025 0.000 1.933 384 A HA -0.188 4.133 4.320 0.000 0.000 0.218 384 A C 2.273 179.904 177.584 0.078 0.000 1.175 384 A CA 1.982 54.099 52.037 0.133 0.000 0.628 384 A CB -0.807 18.369 19.000 0.293 0.000 0.814 384 A HN 0.490 nan 8.150 nan 0.000 0.444 385 I N -0.895 119.699 120.570 0.039 0.000 2.226 385 I HA -0.304 3.866 4.170 0.000 0.000 0.245 385 I C 2.744 178.860 176.117 -0.002 0.000 1.100 385 I CA 1.455 62.770 61.300 0.025 0.000 1.374 385 I CB -0.291 37.716 38.000 0.011 0.000 1.057 385 I HN 0.357 nan 8.210 nan 0.000 0.413 386 M N -0.144 119.431 119.600 -0.042 0.000 2.132 386 M HA -0.166 4.314 4.480 0.000 0.000 0.263 386 M C 2.393 178.691 176.300 -0.004 0.000 1.065 386 M CA 1.534 56.778 55.300 -0.095 0.000 1.122 386 M CB -0.260 32.176 32.600 -0.273 0.000 1.365 386 M HN 0.114 nan 8.290 nan 0.000 0.411 387 V N 0.214 120.163 119.914 0.059 0.000 2.407 387 V HA -0.261 3.860 4.120 0.000 0.000 0.248 387 V C 2.168 178.308 176.094 0.076 0.000 1.055 387 V CA 1.770 64.133 62.300 0.106 0.000 1.049 387 V CB -0.907 30.946 31.823 0.050 0.000 0.662 387 V HN 0.457 nan 8.190 nan 0.000 0.455 388 R N 0.664 121.203 120.500 0.064 0.000 2.096 388 R HA -0.084 4.256 4.340 0.000 0.000 0.235 388 R C 2.538 178.861 176.300 0.039 0.000 1.127 388 R CA 1.429 57.563 56.100 0.057 0.000 0.968 388 R CB -0.914 29.422 30.300 0.060 0.000 0.861 388 R HN 0.577 nan 8.270 nan 0.000 0.440 389 G N 0.777 109.592 108.800 0.024 0.000 2.442 389 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 389 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 389 G C 1.153 176.064 174.900 0.018 0.000 1.141 389 G CA 0.666 45.773 45.100 0.010 0.000 0.763 389 G HN 0.367 nan 8.290 nan 0.000 0.554 390 N N 0.038 118.759 118.700 0.035 0.000 2.398 390 N HA 0.030 4.770 4.740 0.000 0.000 0.188 390 N C 1.920 177.453 175.510 0.039 0.000 1.122 390 N CA -0.225 52.850 53.050 0.042 0.000 0.866 390 N CB 0.067 38.598 38.487 0.073 0.000 0.970 390 N HN 0.212 nan 8.380 nan 0.000 0.462 391 L N 1.528 122.773 121.223 0.036 0.000 2.046 391 L HA -0.046 4.295 4.340 0.000 0.000 0.208 391 L C 2.248 179.132 176.870 0.024 0.000 1.077 391 L CA 1.663 56.523 54.840 0.032 0.000 0.747 391 L CB -0.969 41.111 42.059 0.034 0.000 0.896 391 L HN 0.093 nan 8.230 nan 0.000 0.432 392 A N -0.575 122.258 122.820 0.020 0.000 1.972 392 A HA -0.064 4.257 4.320 0.000 0.000 0.219 392 A C 2.365 179.958 177.584 0.015 0.000 1.169 392 A CA 1.707 53.753 52.037 0.015 0.000 0.635 392 A CB -0.998 18.009 19.000 0.013 0.000 0.810 392 A HN 0.584 nan 8.150 nan 0.000 0.446 393 A N -0.807 122.024 122.820 0.018 0.000 2.123 393 A HA 0.433 4.754 4.320 0.000 0.000 0.214 393 A C 2.210 179.806 177.584 0.019 0.000 1.152 393 A CA 1.250 53.298 52.037 0.018 0.000 0.728 393 A CB -0.533 18.479 19.000 0.021 0.000 0.814 393 A HN 0.923 nan 8.150 nan 0.000 0.464 394 A N -0.850 121.983 122.820 0.022 0.000 2.119 394 A HA 0.095 4.415 4.320 0.000 0.000 0.216 394 A C 1.898 179.490 177.584 0.015 0.000 1.152 394 A CA 1.106 53.155 52.037 0.020 0.000 0.708 394 A CB -0.337 18.677 19.000 0.023 0.000 0.805 394 A HN 0.402 nan 8.150 nan 0.000 0.460 395 M N -0.406 119.202 119.600 0.014 0.000 2.447 395 M HA -0.028 4.452 4.480 0.000 0.000 0.264 395 M C 1.767 178.073 176.300 0.009 0.000 1.095 395 M CA 0.823 56.129 55.300 0.011 0.000 1.125 395 M CB -0.964 31.642 32.600 0.010 0.000 1.389 395 M HN 0.443 nan 8.290 nan 0.000 0.459 396 Q N -0.273 119.533 119.800 0.010 0.000 2.096 396 Q HA 0.106 4.446 4.340 0.000 0.000 0.197 396 Q C 1.634 177.640 176.000 0.009 0.000 0.964 396 Q CA 1.672 57.480 55.803 0.009 0.000 0.838 396 Q CB 0.073 28.817 28.738 0.010 0.000 0.906 396 Q HN 0.654 nan 8.270 nan 0.000 0.444 397 G N -0.324 108.482 108.800 0.010 0.000 3.272 397 G HA2 -0.122 3.839 3.960 0.000 0.000 0.219 397 G HA3 -0.122 3.839 3.960 0.000 0.000 0.219 397 G C -0.118 174.788 174.900 0.011 0.000 0.952 397 G CA -0.470 44.636 45.100 0.009 0.000 0.833 397 G HN 0.146 nan 8.290 nan 0.000 0.608 398 L N 2.166 123.397 121.223 0.014 0.000 2.672 398 L HA 0.487 4.827 4.340 0.000 0.000 0.238 398 L C 0.635 177.516 176.870 0.020 0.000 1.392 398 L CA -0.139 54.712 54.840 0.018 0.000 1.238 398 L CB 0.201 42.273 42.059 0.022 0.000 1.548 398 L HN 0.314 nan 8.230 nan 0.000 0.423 399 L N 1.621 122.851 121.223 0.012 0.000 2.361 399 L HA 0.535 4.876 4.340 0.000 0.000 0.278 399 L C 0.497 177.361 176.870 -0.009 0.000 1.113 399 L CA 0.160 55.004 54.840 0.006 0.000 0.849 399 L CB 0.639 42.700 42.059 0.003 0.000 1.155 399 L HN 0.344 nan 8.230 nan 0.000 0.452 400 A N 7.183 129.990 122.820 -0.022 0.000 2.664 400 A HA 0.470 4.790 4.320 0.000 0.000 0.338 400 A C -0.698 176.785 177.584 -0.170 0.000 1.280 400 A CA -0.503 51.482 52.037 -0.087 0.000 0.809 400 A CB -0.088 18.873 19.000 -0.065 0.000 1.114 400 A HN 0.674 nan 8.150 nan 0.000 0.479 401 L N 4.397 125.547 121.223 -0.123 0.000 2.315 401 L HA 0.357 4.698 4.340 0.000 0.000 0.283 401 L C -1.976 174.794 176.870 -0.166 0.000 1.089 401 L CA -1.431 53.347 54.840 -0.103 0.000 0.833 401 L CB 1.369 43.415 42.059 -0.022 0.000 1.170 401 L HN 0.470 nan 8.230 nan 0.000 0.442 402 P HA 0.425 nan 4.420 nan 0.000 0.285 402 P C -1.324 176.002 177.300 0.042 0.000 1.280 402 P CA -0.763 62.175 63.100 -0.269 0.000 0.862 402 P CB 2.577 33.887 31.700 -0.651 0.000 1.153 403 L N 1.667 122.918 121.223 0.048 0.000 2.386 403 L HA 0.598 4.939 4.340 0.000 0.000 0.271 403 L C -1.397 175.570 176.870 0.162 0.000 0.993 403 L CA -0.916 54.014 54.840 0.149 0.000 0.819 403 L CB 1.641 43.754 42.059 0.089 0.000 1.294 403 L HN 0.209 nan 8.230 nan 0.000 0.414 404 L N 4.691 126.062 121.223 0.246 0.000 2.362 404 L HA 0.967 5.307 4.340 0.000 0.000 0.275 404 L C -0.938 176.073 176.870 0.236 0.000 0.998 404 L CA -0.085 54.899 54.840 0.240 0.000 0.820 404 L CB 1.693 43.938 42.059 0.311 0.000 1.270 404 L HN 0.764 nan 8.230 nan 0.000 0.415 405 A N 3.106 126.065 122.820 0.231 0.000 2.355 405 A HA 0.981 5.302 4.320 0.000 0.000 0.317 405 A C -0.337 177.407 177.584 0.267 0.000 1.094 405 A CA 0.130 52.296 52.037 0.215 0.000 0.764 405 A CB 1.426 20.528 19.000 0.169 0.000 1.230 405 A HN 1.063 nan 8.150 nan 0.000 0.448 406 G N -0.652 108.289 108.800 0.234 0.000 2.649 406 G HA2 0.520 4.481 3.960 0.000 0.000 0.290 406 G HA3 0.520 4.481 3.960 0.000 0.000 0.290 406 G C -2.171 172.784 174.900 0.091 0.000 1.426 406 G CA -0.418 44.834 45.100 0.254 0.000 0.794 406 G HN 0.921 nan 8.290 nan 0.000 0.483 407 Y N 0.849 121.152 120.300 0.006 0.000 2.331 407 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 407 Y C -0.829 174.931 175.900 -0.232 0.000 0.960 407 Y CA -0.892 57.150 58.100 -0.096 0.000 1.130 407 Y CB 2.156 40.663 38.460 0.080 0.000 1.164 407 Y HN 0.448 nan 8.280 nan 0.000 0.458 408 D N 5.847 125.841 120.400 -0.677 0.000 2.393 408 D HA 0.035 4.675 4.640 0.000 0.000 0.232 408 D C 0.804 176.767 176.300 -0.561 0.000 1.192 408 D CA 0.146 53.817 54.000 -0.548 0.000 0.882 408 D CB 0.678 41.153 40.800 -0.542 0.000 1.038 408 D HN 0.744 nan 8.370 nan 0.000 0.499 409 I N 4.004 124.269 120.570 -0.508 0.000 2.700 409 I HA -0.192 3.978 4.170 0.000 0.000 0.261 409 I C 1.165 177.082 176.117 -0.333 0.000 1.219 409 I CA 1.219 62.243 61.300 -0.460 0.000 1.463 409 I CB -0.136 37.418 38.000 -0.744 0.000 1.092 409 I HN 0.427 nan 8.210 nan 0.000 0.452 410 H N 0.105 119.082 119.070 -0.155 0.000 2.517 410 H HA 0.494 5.050 4.556 0.001 0.000 0.282 410 H C 0.769 176.030 175.328 -0.112 0.000 1.023 410 H CA 0.237 56.225 56.048 -0.099 0.000 1.169 410 H CB -0.597 29.129 29.762 -0.060 0.000 1.454 410 H HN 0.279 nan 8.280 nan 0.000 0.556 411 A N 0.349 123.109 122.820 -0.100 0.000 2.340 411 A HA 0.295 4.615 4.320 0.000 0.000 0.268 411 A C 1.333 178.869 177.584 -0.080 0.000 1.100 411 A CA -0.142 51.821 52.037 -0.124 0.000 0.803 411 A CB 0.673 19.522 19.000 -0.251 0.000 1.043 411 A HN 0.275 nan 8.150 nan 0.000 0.488 412 S N 0.375 116.040 115.700 -0.058 0.000 2.343 412 S HA -0.112 4.358 4.470 0.000 0.000 0.219 412 S C 0.735 175.311 174.600 -0.039 0.000 1.033 412 S CA 1.619 59.797 58.200 -0.035 0.000 1.014 412 S CB -0.235 62.948 63.200 -0.028 0.000 0.915 412 S HN 0.859 nan 8.310 nan 0.000 0.435 413 D N 1.465 121.831 120.400 -0.056 0.000 2.396 413 D HA 0.309 4.950 4.640 0.000 0.000 0.225 413 D C -2.094 174.163 176.300 -0.072 0.000 1.121 413 D CA -2.517 51.454 54.000 -0.048 0.000 0.853 413 D CB 1.322 42.097 40.800 -0.041 0.000 1.043 413 D HN -0.062 nan 8.370 nan 0.000 0.500 414 P HA -0.117 nan 4.420 nan 0.000 0.222 414 P C 1.221 178.553 177.300 0.053 0.000 1.147 414 P CA 0.783 63.901 63.100 0.029 0.000 0.790 414 P CB 0.361 32.122 31.700 0.101 0.000 0.780 415 Q N -0.633 119.177 119.800 0.018 0.000 2.123 415 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 415 Q C 1.470 177.457 176.000 -0.021 0.000 0.966 415 Q CA 1.671 57.486 55.803 0.020 0.000 0.845 415 Q CB -0.473 28.277 28.738 0.020 0.000 0.907 415 Q HN 0.341 nan 8.270 nan 0.000 0.439 416 S N -1.308 114.354 115.700 -0.063 0.000 2.562 416 S HA 0.491 4.961 4.470 0.000 0.000 0.246 416 S C 1.022 175.508 174.600 -0.191 0.000 1.056 416 S CA 0.084 58.229 58.200 -0.092 0.000 1.042 416 S CB 0.775 63.939 63.200 -0.059 0.000 0.822 416 S HN 0.224 nan 8.310 nan 0.000 0.465 417 A N 0.960 123.594 122.820 -0.310 0.000 2.238 417 A HA 0.565 4.886 4.320 0.000 0.000 0.208 417 A C 1.266 178.464 177.584 -0.644 0.000 1.177 417 A CA 0.163 51.832 52.037 -0.613 0.000 0.804 417 A CB -0.686 17.660 19.000 -1.091 0.000 0.823 417 A HN 0.674 nan 8.150 nan 0.000 0.482 418 G N 0.001 108.604 108.800 -0.330 0.000 2.483 418 G HA2 0.488 4.448 3.960 0.000 0.000 0.248 418 G HA3 0.488 4.448 3.960 0.000 0.000 0.248 418 G C -0.195 174.578 174.900 -0.212 0.000 1.248 418 G CA -0.427 44.564 45.100 -0.181 0.000 0.838 418 G HN 0.229 nan 8.290 nan 0.000 0.566 419 R N 0.882 121.270 120.500 -0.187 0.000 2.621 419 R HA 0.425 4.766 4.340 0.000 0.000 0.284 419 R C -1.108 175.207 176.300 0.025 0.000 0.998 419 R CA -0.709 55.292 56.100 -0.165 0.000 0.895 419 R CB 2.205 32.192 30.300 -0.520 0.000 1.195 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.226 122.832 120.570 0.060 0.000 2.436 420 I HA 0.429 4.599 4.170 0.000 0.000 0.289 420 I C -0.448 175.728 176.117 0.098 0.000 1.010 420 I CA -1.021 60.335 61.300 0.094 0.000 1.098 420 I CB 2.265 40.294 38.000 0.048 0.000 1.266 420 I HN 0.087 nan 8.210 nan 0.000 0.434 421 V N 4.427 124.410 119.914 0.115 0.000 2.588 421 V HA 0.577 4.697 4.120 0.000 0.000 0.304 421 V C -0.232 175.786 176.094 -0.127 0.000 1.042 421 V CA -0.567 61.727 62.300 -0.010 0.000 0.877 421 V CB 1.924 33.740 31.823 -0.012 0.000 0.996 421 V HN 0.834 nan 8.190 nan 0.000 0.425 422 S N 3.295 118.826 115.700 -0.282 0.000 2.536 422 S HA 0.882 5.353 4.470 0.000 0.000 0.298 422 S C -1.126 173.205 174.600 -0.448 0.000 1.083 422 S CA -0.657 57.417 58.200 -0.209 0.000 0.995 422 S CB 1.640 64.806 63.200 -0.056 0.000 1.058 422 S HN 0.374 nan 8.310 nan 0.000 0.488 423 F N 1.348 121.323 119.950 0.042 0.000 2.507 423 F HA 0.446 4.973 4.527 0.000 0.000 0.325 423 F C 0.272 176.081 175.800 0.015 0.000 1.116 423 F CA -0.914 57.118 58.000 0.053 0.000 0.930 423 F CB 1.473 40.501 39.000 0.047 0.000 1.146 423 F HN 0.689 nan 8.300 nan 0.000 0.447 424 D N 1.571 122.067 120.400 0.159 0.000 2.423 424 D HA 0.399 5.039 4.640 0.000 0.000 0.255 424 D C 1.015 177.372 176.300 0.096 0.000 1.174 424 D CA -0.499 53.552 54.000 0.086 0.000 1.008 424 D CB 0.843 41.662 40.800 0.032 0.000 1.101 424 D HN 0.521 nan 8.370 nan 0.000 0.516 425 A N 0.413 123.266 122.820 0.055 0.000 1.940 425 A HA 0.002 4.322 4.320 0.000 0.000 0.219 425 A C 2.155 179.771 177.584 0.054 0.000 1.176 425 A CA 2.269 54.334 52.037 0.046 0.000 0.631 425 A CB -1.380 17.636 19.000 0.026 0.000 0.814 425 A HN 0.737 nan 8.150 nan 0.000 0.446 426 A N -1.927 120.923 122.820 0.049 0.000 2.125 426 A HA 0.311 4.631 4.320 0.000 0.000 0.219 426 A C 2.027 179.659 177.584 0.081 0.000 1.156 426 A CA 1.608 53.675 52.037 0.049 0.000 0.671 426 A CB -0.960 18.058 19.000 0.030 0.000 0.794 426 A HN 1.986 nan 8.150 nan 0.000 0.459 427 G N -2.468 106.403 108.800 0.118 0.000 2.157 427 G HA2 0.003 3.963 3.960 0.000 0.000 0.239 427 G HA3 0.003 3.963 3.960 0.000 0.000 0.239 427 G C 0.697 175.754 174.900 0.262 0.000 0.982 427 G CA 0.228 45.444 45.100 0.193 0.000 0.650 427 G HN 1.456 nan 8.290 nan 0.000 0.527 428 G N 0.492 109.383 108.800 0.151 0.000 2.432 428 G HA2 0.435 4.395 3.960 0.000 0.000 0.239 428 G HA3 0.435 4.395 3.960 0.000 0.000 0.239 428 G C 0.553 175.508 174.900 0.092 0.000 1.291 428 G CA 0.268 45.405 45.100 0.062 0.000 0.863 428 G HN 1.075 nan 8.290 nan 0.000 0.560 429 W N 2.443 123.707 121.300 -0.059 0.000 2.587 429 W HA 0.605 5.266 4.660 0.001 0.000 0.324 429 W C -1.143 175.220 176.519 -0.259 0.000 1.040 429 W CA -1.561 55.611 57.345 -0.289 0.000 1.222 429 W CB 1.234 30.528 29.460 -0.277 0.000 1.381 429 W HN 0.379 nan 8.180 nan 0.000 0.483 430 N N 3.387 122.012 118.700 -0.124 0.000 2.354 430 N HA 0.402 5.142 4.740 0.000 0.000 0.287 430 N C -1.452 174.076 175.510 0.030 0.000 1.016 430 N CA -0.763 52.220 53.050 -0.111 0.000 0.871 430 N CB 1.602 39.994 38.487 -0.158 0.000 1.299 430 N HN 0.508 nan 8.380 nan 0.000 0.482 431 I N 2.841 123.496 120.570 0.143 0.000 2.301 431 I HA 0.118 4.288 4.170 0.000 0.000 0.292 431 I C 0.375 176.510 176.117 0.030 0.000 1.046 431 I CA -0.599 60.786 61.300 0.142 0.000 1.282 431 I CB 0.588 38.728 38.000 0.233 0.000 1.409 431 I HN 0.301 nan 8.210 nan 0.000 0.484 432 E N 6.635 126.829 120.200 -0.010 0.000 2.384 432 E HA 0.032 4.382 4.350 0.000 0.000 0.266 432 E C 0.114 176.674 176.600 -0.067 0.000 1.012 432 E CA 0.284 56.645 56.400 -0.064 0.000 0.901 432 E CB 0.883 30.528 29.700 -0.093 0.000 0.967 432 E HN 0.565 nan 8.360 nan 0.000 0.435 433 E N 1.383 121.529 120.200 -0.091 0.000 2.526 433 E HA 0.034 4.384 4.350 0.000 0.000 0.208 433 E C 0.620 177.153 176.600 -0.111 0.000 0.997 433 E CA 0.002 56.355 56.400 -0.078 0.000 0.961 433 E CB 0.484 30.149 29.700 -0.059 0.000 1.030 433 E HN 0.448 nan 8.360 nan 0.000 0.483 434 E N -0.179 119.903 120.200 -0.197 0.000 2.447 434 E HA 0.049 4.399 4.350 0.000 0.000 0.195 434 E C 1.183 177.557 176.600 -0.377 0.000 1.028 434 E CA 0.484 56.711 56.400 -0.289 0.000 0.876 434 E CB 0.621 30.068 29.700 -0.422 0.000 0.885 434 E HN 0.346 nan 8.360 nan 0.000 0.500 435 G N 0.495 109.100 108.800 -0.324 0.000 2.307 435 G HA2 -0.235 3.725 3.960 0.000 0.000 0.210 435 G HA3 -0.235 3.725 3.960 0.000 0.000 0.210 435 G C -0.192 174.498 174.900 -0.350 0.000 1.005 435 G CA 0.124 45.032 45.100 -0.320 0.000 0.634 435 G HN 0.268 nan 8.290 nan 0.000 0.496 436 Y N -0.866 119.201 120.300 -0.389 0.000 2.625 436 Y HA 0.891 5.442 4.550 0.000 0.000 0.338 436 Y C -0.677 175.140 175.900 -0.138 0.000 1.123 436 Y CA -1.143 56.806 58.100 -0.252 0.000 1.046 436 Y CB 1.235 39.497 38.460 -0.330 0.000 1.299 436 Y HN 0.460 nan 8.280 nan 0.000 0.464 437 Q N 1.475 121.349 119.800 0.123 0.000 2.575 437 Q HA 0.876 5.216 4.340 0.000 0.000 0.290 437 Q C -2.114 173.955 176.000 0.116 0.000 0.963 437 Q CA -0.219 55.627 55.803 0.073 0.000 0.783 437 Q CB 2.550 31.286 28.738 -0.003 0.000 1.467 437 Q HN 1.383 nan 8.270 nan 0.000 0.402 438 A N 0.722 123.592 122.820 0.083 0.000 2.594 438 A HA 0.828 5.149 4.320 0.000 0.000 0.295 438 A C -1.417 176.191 177.584 0.040 0.000 1.071 438 A CA -0.023 52.055 52.037 0.069 0.000 0.685 438 A CB 1.298 20.345 19.000 0.078 0.000 1.285 438 A HN 1.257 nan 8.150 nan 0.000 0.405 439 V N -1.176 118.758 119.914 0.034 0.000 2.962 439 V HA 1.044 5.164 4.120 0.000 0.000 0.313 439 V C 0.297 176.401 176.094 0.016 0.000 1.099 439 V CA 0.014 62.325 62.300 0.019 0.000 0.971 439 V CB 0.913 32.746 31.823 0.017 0.000 1.028 439 V HN 2.891 nan 8.190 nan 0.000 0.430 440 G N 2.180 110.984 108.800 0.007 0.000 2.384 440 G HA2 0.145 4.105 3.960 0.000 0.000 0.668 440 G HA3 0.145 4.105 3.960 0.000 0.000 0.668 440 G C 0.470 175.376 174.900 0.011 0.000 1.280 440 G CA 0.329 45.434 45.100 0.010 0.000 0.992 440 G HN 2.196 nan 8.290 nan 0.000 0.512 441 S N -1.277 114.436 115.700 0.022 0.000 2.474 441 S HA 0.212 4.682 4.470 0.000 0.000 0.235 441 S C 1.946 176.586 174.600 0.068 0.000 0.997 441 S CA 1.879 60.099 58.200 0.033 0.000 0.949 441 S CB 0.124 63.350 63.200 0.043 0.000 0.766 441 S HN 2.135 nan 8.310 nan 0.000 0.517 442 G N 1.041 109.896 108.800 0.092 0.000 3.575 442 G HA2 0.285 4.246 3.960 0.000 0.000 0.273 442 G HA3 0.285 4.246 3.960 0.000 0.000 0.273 442 G C 1.160 176.124 174.900 0.105 0.000 1.053 442 G CA 0.286 45.501 45.100 0.191 0.000 0.803 442 G HN 0.594 nan 8.290 nan 0.000 0.528 443 S N 0.584 116.293 115.700 0.015 0.000 2.383 443 S HA -0.110 4.360 4.470 0.000 0.000 0.229 443 S C 2.153 176.724 174.600 -0.048 0.000 1.030 443 S CA 0.721 58.921 58.200 -0.001 0.000 1.002 443 S CB -0.235 62.960 63.200 -0.008 0.000 0.829 443 S HN 0.087 nan 8.310 nan 0.000 0.467 444 L N 0.512 121.622 121.223 -0.189 0.000 2.083 444 L HA 0.156 4.496 4.340 0.000 0.000 0.209 444 L C 2.292 179.022 176.870 -0.234 0.000 1.083 444 L CA 1.234 55.910 54.840 -0.273 0.000 0.752 444 L CB -1.576 40.212 42.059 -0.451 0.000 0.899 444 L HN 0.249 nan 8.230 nan 0.000 0.433 445 F N -0.384 119.573 119.950 0.013 0.000 2.146 445 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 445 F C 2.482 178.286 175.800 0.007 0.000 1.096 445 F CA 0.940 58.944 58.000 0.007 0.000 1.275 445 F CB -1.370 37.627 39.000 -0.004 0.000 1.008 445 F HN 0.057 nan 8.300 nan 0.000 0.480 446 A N -0.159 122.765 122.820 0.173 0.000 1.930 446 A HA -0.180 4.140 4.320 0.000 0.000 0.217 446 A C 2.206 179.815 177.584 0.041 0.000 1.175 446 A CA 1.588 53.684 52.037 0.099 0.000 0.627 446 A CB -0.633 18.420 19.000 0.088 0.000 0.815 446 A HN 0.312 nan 8.150 nan 0.000 0.443 447 K N -0.316 120.118 120.400 0.058 0.000 2.148 447 K HA -0.007 4.314 4.320 0.000 0.000 0.204 447 K C 2.197 178.829 176.600 0.053 0.000 1.050 447 K CA 1.276 57.625 56.287 0.102 0.000 0.942 447 K CB -0.074 32.525 32.500 0.165 0.000 0.724 447 K HN 0.388 nan 8.250 nan 0.000 0.446 448 S N -0.138 115.591 115.700 0.049 0.000 2.436 448 S HA -0.075 4.396 4.470 0.000 0.000 0.228 448 S C 1.886 176.503 174.600 0.029 0.000 1.014 448 S CA 0.942 59.174 58.200 0.053 0.000 0.950 448 S CB -0.021 63.222 63.200 0.072 0.000 0.784 448 S HN 0.287 nan 8.310 nan 0.000 0.504 449 S N 1.422 117.134 115.700 0.020 0.000 2.348 449 S HA 0.056 4.526 4.470 0.000 0.000 0.219 449 S C 1.908 176.462 174.600 -0.077 0.000 1.033 449 S CA 0.854 59.058 58.200 0.006 0.000 0.974 449 S CB -0.290 62.934 63.200 0.039 0.000 0.868 449 S HN 0.432 nan 8.310 nan 0.000 0.459 450 M N 1.058 120.532 119.600 -0.211 0.000 2.279 450 M HA -0.095 4.385 4.480 0.000 0.000 0.264 450 M C 2.293 178.302 176.300 -0.485 0.000 1.062 450 M CA 1.311 56.341 55.300 -0.451 0.000 1.099 450 M CB -0.355 31.710 32.600 -0.891 0.000 1.394 450 M HN 0.302 nan 8.290 nan 0.000 0.426 451 K N 0.533 120.742 120.400 -0.319 0.000 2.103 451 K HA -0.159 4.161 4.320 0.000 0.000 0.207 451 K C 1.789 178.415 176.600 0.044 0.000 1.048 451 K CA 1.133 57.410 56.287 -0.016 0.000 0.930 451 K CB 0.211 32.774 32.500 0.105 0.000 0.716 451 K HN 0.162 nan 8.250 nan 0.000 0.444 452 K N 0.087 120.492 120.400 0.009 0.000 2.284 452 K HA 0.052 4.372 4.320 0.000 0.000 0.198 452 K C 1.873 178.490 176.600 0.028 0.000 1.048 452 K CA 0.550 56.856 56.287 0.031 0.000 0.987 452 K CB 0.326 32.842 32.500 0.026 0.000 0.800 452 K HN 0.216 nan 8.250 nan 0.000 0.486 453 L N -0.662 120.567 121.223 0.010 0.000 2.513 453 L HA 0.069 4.410 4.340 0.000 0.000 0.222 453 L C 2.034 178.930 176.870 0.043 0.000 1.096 453 L CA 0.050 54.899 54.840 0.015 0.000 0.857 453 L CB -0.287 41.772 42.059 0.001 0.000 1.026 453 L HN -0.030 nan 8.230 nan 0.000 0.469 454 Y N 1.838 122.097 120.300 -0.068 0.000 2.241 454 Y HA -0.321 4.229 4.550 0.000 0.000 0.286 454 Y C 2.839 178.762 175.900 0.039 0.000 1.166 454 Y CA 1.390 59.484 58.100 -0.010 0.000 1.203 454 Y CB -0.243 38.240 38.460 0.039 0.000 0.977 454 Y HN 0.293 nan 8.280 nan 0.000 0.529 455 S N -0.904 114.763 115.700 -0.054 0.000 2.474 455 S HA -0.205 4.265 4.470 0.000 0.000 0.235 455 S C 1.547 176.076 174.600 -0.118 0.000 0.997 455 S CA 1.191 59.333 58.200 -0.095 0.000 0.949 455 S CB -0.455 62.741 63.200 -0.007 0.000 0.766 455 S HN 0.659 nan 8.310 nan 0.000 0.517 456 Q N 0.702 120.442 119.800 -0.101 0.000 2.444 456 Q HA 0.199 4.539 4.340 0.000 0.000 0.206 456 Q C -0.423 175.511 176.000 -0.110 0.000 0.948 456 Q CA 0.075 55.829 55.803 -0.082 0.000 0.946 456 Q CB 0.168 28.876 28.738 -0.049 0.000 1.027 456 Q HN 0.418 nan 8.270 nan 0.000 0.513 457 V N 1.856 121.652 119.914 -0.196 0.000 2.389 457 V HA 0.055 4.175 4.120 0.000 0.000 0.264 457 V C 1.001 177.006 176.094 -0.148 0.000 1.049 457 V CA 0.584 62.772 62.300 -0.185 0.000 0.932 457 V CB 0.891 32.548 31.823 -0.276 0.000 1.011 457 V HN 0.326 nan 8.190 nan 0.000 0.475 458 T N -0.940 113.573 114.554 -0.069 0.000 3.041 458 T HA 0.246 4.596 4.350 0.000 0.000 0.276 458 T C 0.079 174.790 174.700 0.018 0.000 0.948 458 T CA 0.219 62.302 62.100 -0.029 0.000 0.885 458 T CB 0.292 69.140 68.868 -0.033 0.000 1.175 458 T HN 0.733 nan 8.240 nan 0.000 0.529 459 D N -0.749 119.648 120.400 -0.005 0.000 2.792 459 D HA 0.245 4.886 4.640 0.000 0.000 0.335 459 D C 1.206 177.284 176.300 -0.371 0.000 1.353 459 D CA -0.121 53.860 54.000 -0.033 0.000 0.839 459 D CB 0.797 41.569 40.800 -0.048 0.000 1.396 459 D HN -0.005 nan 8.370 nan 0.000 0.479 460 G N -0.063 108.289 108.800 -0.746 0.000 2.446 460 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 460 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 460 G C 1.017 175.595 174.900 -0.536 0.000 1.168 460 G CA 1.315 45.698 45.100 -1.196 0.000 0.771 460 G HN 0.560 nan 8.290 nan 0.000 0.551 461 D N 0.609 120.829 120.400 -0.301 0.000 2.097 461 D HA -0.134 4.506 4.640 0.000 0.000 0.195 461 D C 3.037 179.250 176.300 -0.145 0.000 0.989 461 D CA 1.694 55.586 54.000 -0.180 0.000 0.827 461 D CB -0.210 40.515 40.800 -0.125 0.000 0.966 461 D HN 0.422 nan 8.370 nan 0.000 0.456 462 S N -0.103 115.515 115.700 -0.136 0.000 2.382 462 S HA -0.090 4.381 4.470 0.000 0.000 0.228 462 S C 2.247 176.805 174.600 -0.071 0.000 1.027 462 S CA 1.418 59.563 58.200 -0.091 0.000 0.991 462 S CB -0.902 62.250 63.200 -0.080 0.000 0.823 462 S HN 0.247 nan 8.310 nan 0.000 0.469 463 G N 2.119 110.859 108.800 -0.099 0.000 2.459 463 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 463 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 463 G C 1.391 176.299 174.900 0.013 0.000 1.183 463 G CA 1.041 46.139 45.100 -0.004 0.000 0.776 463 G HN 0.499 nan 8.290 nan 0.000 0.552 464 L N 0.454 121.643 121.223 -0.058 0.000 2.131 464 L HA 0.116 4.456 4.340 0.000 0.000 0.210 464 L C 2.658 179.523 176.870 -0.010 0.000 1.092 464 L CA 1.888 56.715 54.840 -0.021 0.000 0.759 464 L CB -0.432 41.593 42.059 -0.056 0.000 0.903 464 L HN 0.206 nan 8.230 nan 0.000 0.435 465 R N -0.925 119.557 120.500 -0.030 0.000 2.073 465 R HA -0.114 4.227 4.340 0.000 0.000 0.234 465 R C 2.038 178.338 176.300 -0.001 0.000 1.134 465 R CA 1.842 57.927 56.100 -0.025 0.000 0.952 465 R CB -0.271 30.003 30.300 -0.043 0.000 0.850 465 R HN 0.372 nan 8.270 nan 0.000 0.433 466 V N 0.987 120.909 119.914 0.013 0.000 2.594 466 V HA -0.188 3.933 4.120 0.000 0.000 0.253 466 V C 2.411 178.533 176.094 0.046 0.000 1.069 466 V CA 1.734 64.054 62.300 0.032 0.000 1.082 466 V CB -0.536 31.322 31.823 0.058 0.000 0.680 466 V HN 0.476 nan 8.190 nan 0.000 0.469 467 A N -0.213 122.642 122.820 0.059 0.000 1.897 467 A HA -0.101 4.219 4.320 0.000 0.000 0.215 467 A C 2.353 179.978 177.584 0.068 0.000 1.181 467 A CA 1.756 53.834 52.037 0.069 0.000 0.620 467 A CB -0.499 18.549 19.000 0.081 0.000 0.821 467 A HN 0.332 nan 8.150 nan 0.000 0.443 468 V N -0.110 119.840 119.914 0.059 0.000 2.453 468 V HA -0.212 3.908 4.120 0.000 0.000 0.247 468 V C 2.442 178.602 176.094 0.110 0.000 1.048 468 V CA 2.144 64.492 62.300 0.079 0.000 1.049 468 V CB -0.589 31.266 31.823 0.054 0.000 0.672 468 V HN 0.732 nan 8.190 nan 0.000 0.457 469 E N 0.214 120.459 120.200 0.076 0.000 2.106 469 E HA -0.182 4.169 4.350 0.000 0.000 0.192 469 E C 2.277 178.959 176.600 0.137 0.000 0.984 469 E CA 1.162 57.620 56.400 0.096 0.000 0.806 469 E CB -0.196 29.522 29.700 0.031 0.000 0.750 469 E HN 0.566 nan 8.360 nan 0.000 0.458 470 A N 0.714 123.587 122.820 0.088 0.000 1.908 470 A HA -0.176 4.144 4.320 0.000 0.000 0.218 470 A C 2.041 179.683 177.584 0.096 0.000 1.181 470 A CA 1.063 53.144 52.037 0.073 0.000 0.627 470 A CB -0.499 18.524 19.000 0.038 0.000 0.818 470 A HN 0.301 nan 8.150 nan 0.000 0.445 471 L N -2.098 119.187 121.223 0.104 0.000 2.217 471 L HA -0.031 4.310 4.340 0.000 0.000 0.211 471 L C 2.188 179.113 176.870 0.091 0.000 1.107 471 L CA 1.487 56.383 54.840 0.093 0.000 0.783 471 L CB -1.012 41.103 42.059 0.094 0.000 0.919 471 L HN 0.589 nan 8.230 nan 0.000 0.442 472 Y N 0.137 120.454 120.300 0.028 0.000 2.184 472 Y HA -0.205 4.345 4.550 0.001 0.000 0.290 472 Y C 2.346 178.247 175.900 0.002 0.000 1.129 472 Y CA 1.716 59.826 58.100 0.017 0.000 1.144 472 Y CB -0.049 38.422 38.460 0.019 0.000 0.995 472 Y HN 0.211 nan 8.280 nan 0.000 0.513 473 D N 0.037 120.500 120.400 0.104 0.000 2.178 473 D HA -0.182 4.458 4.640 0.000 0.000 0.201 473 D C 2.193 178.465 176.300 -0.045 0.000 0.980 473 D CA 1.324 55.340 54.000 0.026 0.000 0.842 473 D CB -0.315 40.544 40.800 0.097 0.000 0.948 473 D HN 0.498 nan 8.370 nan 0.000 0.472 474 A N 1.108 123.940 122.820 0.020 0.000 1.873 474 A HA -0.037 4.283 4.320 0.000 0.000 0.215 474 A C 2.324 179.873 177.584 -0.059 0.000 1.186 474 A CA 2.048 54.126 52.037 0.068 0.000 0.616 474 A CB -0.591 18.470 19.000 0.100 0.000 0.823 474 A HN 0.234 nan 8.150 nan 0.000 0.442 475 A N -0.562 122.182 122.820 -0.127 0.000 2.015 475 A HA -0.119 4.201 4.320 0.000 0.000 0.219 475 A C 1.807 179.229 177.584 -0.270 0.000 1.163 475 A CA 1.931 53.857 52.037 -0.185 0.000 0.646 475 A CB -0.517 18.363 19.000 -0.199 0.000 0.806 475 A HN 0.479 nan 8.150 nan 0.000 0.448 476 D N -0.000 120.188 120.400 -0.353 0.000 2.117 476 D HA -0.104 4.536 4.640 0.000 0.000 0.198 476 D C 0.965 177.063 176.300 -0.337 0.000 0.982 476 D CA 1.335 55.127 54.000 -0.346 0.000 0.828 476 D CB -0.056 40.545 40.800 -0.332 0.000 0.967 476 D HN 0.395 nan 8.370 nan 0.000 0.464 477 D N -0.711 119.397 120.400 -0.488 0.000 2.360 477 D HA 0.032 4.672 4.640 0.000 0.000 0.210 477 D C -0.290 175.634 176.300 -0.627 0.000 1.047 477 D CA 0.183 53.709 54.000 -0.789 0.000 0.854 477 D CB 0.511 40.316 40.800 -1.658 0.000 0.936 477 D HN 0.221 nan 8.370 nan 0.000 0.514 478 D N -0.313 119.906 120.400 -0.302 0.000 2.593 478 D HA 0.070 4.710 4.640 0.000 0.000 0.251 478 D C 1.105 177.372 176.300 -0.055 0.000 1.140 478 D CA -0.522 53.448 54.000 -0.049 0.000 0.855 478 D CB 1.625 42.521 40.800 0.160 0.000 1.267 478 D HN -0.203 nan 8.370 nan 0.000 0.532 479 S N 2.501 118.179 115.700 -0.037 0.000 2.474 479 S HA -0.059 4.412 4.470 0.000 0.000 0.235 479 S C 1.739 176.326 174.600 -0.022 0.000 0.997 479 S CA 0.647 58.824 58.200 -0.038 0.000 0.949 479 S CB -0.084 63.098 63.200 -0.030 0.000 0.766 479 S HN 0.456 nan 8.310 nan 0.000 0.517 480 A N 0.759 123.579 122.820 0.000 0.000 2.218 480 A HA 0.316 4.636 4.320 0.000 0.000 0.209 480 A C 0.983 178.568 177.584 0.002 0.000 1.168 480 A CA 0.355 52.395 52.037 0.005 0.000 0.804 480 A CB -0.278 18.733 19.000 0.019 0.000 0.834 480 A HN 0.456 nan 8.150 nan 0.000 0.482 481 T N 0.548 115.099 114.554 -0.003 0.000 2.794 481 T HA 0.522 4.872 4.350 0.000 0.000 0.280 481 T C 0.294 174.971 174.700 -0.038 0.000 0.987 481 T CA -0.001 62.094 62.100 -0.008 0.000 0.993 481 T CB 1.528 70.401 68.868 0.009 0.000 0.939 481 T HN 0.310 nan 8.240 nan 0.000 0.449 482 G N 1.620 110.400 108.800 -0.034 0.000 2.353 482 G HA2 0.553 4.514 3.960 0.000 0.000 0.284 482 G HA3 0.553 4.514 3.960 0.000 0.000 0.284 482 G C 0.410 175.274 174.900 -0.060 0.000 1.172 482 G CA -0.612 44.457 45.100 -0.052 0.000 0.854 482 G HN 0.864 nan 8.290 nan 0.000 0.485 483 G N 1.658 110.403 108.800 -0.091 0.000 2.547 483 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 483 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 483 G C -2.156 172.717 174.900 -0.045 0.000 1.211 483 G CA -1.092 43.954 45.100 -0.090 0.000 0.950 483 G HN 0.570 nan 8.290 nan 0.000 0.504 484 P HA 0.108 nan 4.420 nan 0.000 0.266 484 P C -1.004 176.183 177.300 -0.188 0.000 1.215 484 P CA -0.077 62.987 63.100 -0.061 0.000 0.763 484 P CB 1.127 32.963 31.700 0.226 0.000 0.806 485 D N 3.765 123.937 120.400 -0.381 0.000 2.441 485 D HA 0.076 4.717 4.640 0.000 0.000 0.221 485 D C 0.909 176.983 176.300 -0.376 0.000 1.156 485 D CA -0.399 53.425 54.000 -0.292 0.000 0.896 485 D CB 0.402 41.058 40.800 -0.240 0.000 1.028 485 D HN 0.012 nan 8.370 nan 0.000 0.509 486 L N 3.854 124.971 121.223 -0.176 0.000 2.291 486 L HA -0.066 4.274 4.340 0.000 0.000 0.214 486 L C 2.275 179.132 176.870 -0.022 0.000 1.120 486 L CA 0.654 55.470 54.840 -0.041 0.000 0.799 486 L CB -0.316 41.782 42.059 0.065 0.000 0.925 486 L HN 0.329 nan 8.230 nan 0.000 0.446 487 V N -0.772 119.112 119.914 -0.049 0.000 2.283 487 V HA -0.184 3.936 4.120 0.000 0.000 0.243 487 V C 2.413 178.487 176.094 -0.034 0.000 1.039 487 V CA 1.500 63.784 62.300 -0.028 0.000 1.016 487 V CB -0.418 31.388 31.823 -0.029 0.000 0.650 487 V HN 0.370 nan 8.190 nan 0.000 0.449 488 R N -0.088 120.370 120.500 -0.069 0.000 2.276 488 R HA 0.218 4.559 4.340 0.000 0.000 0.196 488 R C 1.500 177.765 176.300 -0.058 0.000 0.961 488 R CA 0.672 56.737 56.100 -0.059 0.000 1.024 488 R CB 0.136 30.394 30.300 -0.070 0.000 0.940 488 R HN 0.605 nan 8.270 nan 0.000 0.480 489 G N 1.853 110.589 108.800 -0.105 0.000 2.182 489 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 489 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 489 G C -0.018 174.791 174.900 -0.152 0.000 1.042 489 G CA -0.140 44.945 45.100 -0.025 0.000 0.775 489 G HN 0.226 nan 8.290 nan 0.000 0.501 490 I N -0.259 120.042 120.570 -0.449 0.000 2.354 490 I HA 0.695 4.866 4.170 0.000 0.000 0.292 490 I C 0.037 175.750 176.117 -0.673 0.000 0.989 490 I CA -0.898 60.196 61.300 -0.342 0.000 1.188 490 I CB 1.017 38.909 38.000 -0.180 0.000 1.342 490 I HN -0.035 nan 8.210 nan 0.000 0.457 491 F N 5.426 125.382 119.950 0.011 0.000 2.611 491 F HA 0.578 5.105 4.527 0.001 0.000 0.324 491 F C -2.304 173.502 175.800 0.010 0.000 1.061 491 F CA -2.492 55.517 58.000 0.016 0.000 0.954 491 F CB 1.071 40.079 39.000 0.014 0.000 1.301 491 F HN 0.180 nan 8.300 nan 0.000 0.482 492 P HA 0.128 nan 4.420 nan 0.000 0.269 492 P C -0.606 176.751 177.300 0.094 0.000 1.215 492 P CA -0.122 63.046 63.100 0.112 0.000 0.780 492 P CB 0.475 32.243 31.700 0.113 0.000 0.898 493 T N -0.650 113.927 114.554 0.039 0.000 2.928 493 T HA 0.785 5.136 4.350 0.000 0.000 0.284 493 T C -0.444 174.262 174.700 0.010 0.000 1.008 493 T CA -0.719 61.389 62.100 0.012 0.000 1.057 493 T CB 1.288 70.130 68.868 -0.043 0.000 1.018 493 T HN 0.424 nan 8.240 nan 0.000 0.493 494 A N 1.245 124.070 122.820 0.008 0.000 2.587 494 A HA 0.757 5.078 4.320 0.000 0.000 0.293 494 A C -1.175 176.420 177.584 0.019 0.000 1.087 494 A CA -0.828 51.220 52.037 0.019 0.000 0.692 494 A CB 1.848 20.866 19.000 0.030 0.000 1.291 494 A HN 0.895 nan 8.150 nan 0.000 0.407 495 V N 1.588 121.526 119.914 0.040 0.000 2.709 495 V HA 0.598 4.719 4.120 0.000 0.000 0.308 495 V C -0.768 175.375 176.094 0.082 0.000 1.062 495 V CA -0.372 61.959 62.300 0.052 0.000 0.901 495 V CB 1.808 33.666 31.823 0.060 0.000 1.003 495 V HN 0.829 nan 8.190 nan 0.000 0.425 496 I N 5.120 125.739 120.570 0.082 0.000 2.465 496 I HA 0.641 4.811 4.170 0.000 0.000 0.291 496 I C -1.278 174.908 176.117 0.115 0.000 1.014 496 I CA -0.601 60.778 61.300 0.132 0.000 1.093 496 I CB 1.510 39.575 38.000 0.109 0.000 1.267 496 I HN 0.569 nan 8.210 nan 0.000 0.431 497 I N 7.023 127.683 120.570 0.150 0.000 2.447 497 I HA 0.454 4.624 4.170 0.000 0.000 0.287 497 I C -1.241 174.884 176.117 0.013 0.000 1.023 497 I CA -0.486 60.865 61.300 0.084 0.000 1.083 497 I CB 1.633 39.720 38.000 0.144 0.000 1.245 497 I HN 0.538 nan 8.210 nan 0.000 0.434 498 D N 4.696 125.001 120.400 -0.158 0.000 2.837 498 D HA 0.451 5.091 4.640 0.000 0.000 0.294 498 D C 0.879 176.653 176.300 -0.877 0.000 1.158 498 D CA -0.580 53.118 54.000 -0.503 0.000 1.073 498 D CB 0.719 41.418 40.800 -0.169 0.000 1.419 498 D HN 0.347 nan 8.370 nan 0.000 0.584 499 A N -0.647 121.609 122.820 -0.940 0.000 2.076 499 A HA -0.144 4.177 4.320 0.000 0.000 0.220 499 A C 1.137 178.695 177.584 -0.043 0.000 1.160 499 A CA 1.598 53.343 52.037 -0.485 0.000 0.653 499 A CB -0.712 18.178 19.000 -0.184 0.000 0.801 499 A HN 0.507 nan 8.150 nan 0.000 0.455 500 D N -0.920 119.427 120.400 -0.089 0.000 2.339 500 D HA 0.360 5.001 4.640 0.000 0.000 0.217 500 D C 1.040 177.257 176.300 -0.138 0.000 1.050 500 D CA 1.199 55.169 54.000 -0.049 0.000 0.856 500 D CB 0.267 41.039 40.800 -0.047 0.000 0.922 500 D HN 0.597 nan 8.370 nan 0.000 0.518 501 G N 0.622 109.278 108.800 -0.240 0.000 2.592 501 G HA2 0.088 4.049 3.960 0.000 0.000 0.684 501 G HA3 0.088 4.049 3.960 0.000 0.000 0.684 501 G C -0.627 174.120 174.900 -0.256 0.000 1.291 501 G CA -0.516 44.280 45.100 -0.508 0.000 0.891 501 G HN 0.314 nan 8.290 nan 0.000 0.544 502 A N -0.608 122.069 122.820 -0.237 0.000 2.362 502 A HA 0.755 5.075 4.320 0.000 0.000 0.276 502 A C 0.511 178.063 177.584 -0.053 0.000 1.153 502 A CA 0.408 52.396 52.037 -0.082 0.000 0.813 502 A CB 0.386 19.366 19.000 -0.033 0.000 1.081 502 A HN 2.173 nan 8.150 nan 0.000 0.507 503 V N 1.168 121.074 119.914 -0.014 0.000 2.735 503 V HA 0.410 4.531 4.120 0.000 0.000 0.310 503 V C -0.593 175.508 176.094 0.011 0.000 1.061 503 V CA -1.218 61.078 62.300 -0.007 0.000 0.913 503 V CB 1.899 33.714 31.823 -0.012 0.000 1.005 503 V HN 0.771 nan 8.190 nan 0.000 0.428 504 D N 2.287 122.693 120.400 0.010 0.000 2.348 504 D HA 0.298 4.939 4.640 0.000 0.000 0.253 504 D C -0.077 176.226 176.300 0.005 0.000 1.161 504 D CA 0.139 54.146 54.000 0.012 0.000 0.876 504 D CB 2.075 42.883 40.800 0.014 0.000 1.160 504 D HN 0.404 nan 8.370 nan 0.000 0.459 505 V N 5.919 125.835 119.914 0.004 0.000 2.521 505 V HA 0.102 4.222 4.120 0.000 0.000 0.286 505 V C -1.597 174.491 176.094 -0.010 0.000 1.034 505 V CA -1.141 61.156 62.300 -0.005 0.000 1.045 505 V CB 0.671 32.491 31.823 -0.005 0.000 0.974 505 V HN 0.435 nan 8.190 nan 0.000 0.480 506 P HA 0.077 nan 4.420 nan 0.000 0.271 506 P C 0.730 178.011 177.300 -0.032 0.000 1.216 506 P CA -0.081 63.007 63.100 -0.020 0.000 0.771 506 P CB 0.981 32.665 31.700 -0.025 0.000 0.864 507 E N 2.379 122.571 120.200 -0.015 0.000 2.147 507 E HA -0.263 4.087 4.350 0.000 0.000 0.199 507 E C 1.750 178.276 176.600 -0.123 0.000 1.005 507 E CA 2.175 58.565 56.400 -0.017 0.000 0.810 507 E CB -0.111 29.618 29.700 0.049 0.000 0.736 507 E HN 0.562 nan 8.360 nan 0.000 0.460 508 S N 0.141 115.777 115.700 -0.108 0.000 2.382 508 S HA -0.212 4.258 4.470 0.000 0.000 0.228 508 S C 1.977 176.466 174.600 -0.185 0.000 1.027 508 S CA 1.242 59.351 58.200 -0.152 0.000 0.991 508 S CB -0.289 62.857 63.200 -0.090 0.000 0.823 508 S HN 0.143 nan 8.310 nan 0.000 0.469 509 R N 1.359 121.777 120.500 -0.137 0.000 2.115 509 R HA 0.289 4.629 4.340 0.000 0.000 0.226 509 R C 1.944 178.152 176.300 -0.154 0.000 1.100 509 R CA 1.267 57.292 56.100 -0.125 0.000 0.980 509 R CB -0.876 29.373 30.300 -0.084 0.000 0.875 509 R HN 0.601 nan 8.270 nan 0.000 0.445 510 I N 0.030 120.496 120.570 -0.174 0.000 2.406 510 I HA -0.082 4.089 4.170 0.000 0.000 0.249 510 I C 2.168 178.075 176.117 -0.350 0.000 1.122 510 I CA 0.962 62.163 61.300 -0.165 0.000 1.431 510 I CB -0.287 37.677 38.000 -0.060 0.000 1.087 510 I HN 0.230 nan 8.210 nan 0.000 0.424 511 A N 0.800 123.208 122.820 -0.687 0.000 1.883 511 A HA -0.240 4.080 4.320 0.000 0.000 0.217 511 A C 2.179 179.465 177.584 -0.497 0.000 1.186 511 A CA 1.810 53.142 52.037 -1.175 0.000 0.624 511 A CB -0.593 17.678 19.000 -1.215 0.000 0.822 511 A HN 0.445 nan 8.150 nan 0.000 0.444 512 E N -0.174 119.844 120.200 -0.304 0.000 2.110 512 E HA -0.136 4.214 4.350 0.000 0.000 0.193 512 E C 1.910 178.429 176.600 -0.135 0.000 0.988 512 E CA 1.148 57.444 56.400 -0.173 0.000 0.804 512 E CB -0.296 29.325 29.700 -0.132 0.000 0.745 512 E HN 0.632 nan 8.360 nan 0.000 0.458 513 L N 0.464 121.605 121.223 -0.136 0.000 2.109 513 L HA -0.109 4.232 4.340 0.000 0.000 0.207 513 L C 2.542 179.362 176.870 -0.082 0.000 1.086 513 L CA 0.813 55.596 54.840 -0.095 0.000 0.760 513 L CB -0.368 41.646 42.059 -0.076 0.000 0.910 513 L HN 0.145 nan 8.230 nan 0.000 0.437 514 A N 0.065 122.848 122.820 -0.061 0.000 1.898 514 A HA -0.165 4.155 4.320 0.000 0.000 0.216 514 A C 2.394 179.969 177.584 -0.014 0.000 1.181 514 A CA 1.213 53.264 52.037 0.024 0.000 0.620 514 A CB -0.389 18.759 19.000 0.247 0.000 0.819 514 A HN 0.281 nan 8.150 nan 0.000 0.442 515 R N -0.637 119.853 120.500 -0.018 0.000 2.092 515 R HA -0.040 4.301 4.340 0.000 0.000 0.231 515 R C 2.355 178.620 176.300 -0.058 0.000 1.119 515 R CA 1.088 57.179 56.100 -0.015 0.000 0.970 515 R CB -0.351 29.941 30.300 -0.015 0.000 0.864 515 R HN 0.510 nan 8.270 nan 0.000 0.440 516 A N 0.687 123.459 122.820 -0.079 0.000 2.014 516 A HA -0.063 4.257 4.320 0.000 0.000 0.218 516 A C 2.016 179.529 177.584 -0.118 0.000 1.163 516 A CA 0.909 52.895 52.037 -0.085 0.000 0.652 516 A CB -0.201 18.752 19.000 -0.079 0.000 0.808 516 A HN 0.150 nan 8.150 nan 0.000 0.449 517 I N -0.517 119.949 120.570 -0.173 0.000 2.333 517 I HA -0.163 4.008 4.170 0.000 0.000 0.246 517 I C 2.184 178.101 176.117 -0.333 0.000 1.106 517 I CA 0.947 62.077 61.300 -0.282 0.000 1.411 517 I CB -0.162 37.590 38.000 -0.413 0.000 1.082 517 I HN 0.261 nan 8.210 nan 0.000 0.420 518 I N 0.517 120.907 120.570 -0.299 0.000 2.286 518 I HA -0.283 3.888 4.170 0.000 0.000 0.248 518 I C 2.335 178.399 176.117 -0.089 0.000 1.115 518 I CA 1.529 62.719 61.300 -0.183 0.000 1.392 518 I CB -0.324 37.643 38.000 -0.055 0.000 1.065 518 I HN 0.257 nan 8.210 nan 0.000 0.418 519 E N -0.052 120.103 120.200 -0.076 0.000 2.106 519 E HA -0.198 4.152 4.350 0.000 0.000 0.192 519 E C 2.234 178.804 176.600 -0.050 0.000 0.984 519 E CA 1.341 57.712 56.400 -0.047 0.000 0.806 519 E CB -0.096 29.581 29.700 -0.040 0.000 0.750 519 E HN 0.290 nan 8.360 nan 0.000 0.458 520 S N 0.244 115.901 115.700 -0.072 0.000 2.442 520 S HA -0.094 4.377 4.470 0.000 0.000 0.236 520 S C 1.699 176.268 174.600 -0.051 0.000 1.007 520 S CA 0.942 59.104 58.200 -0.063 0.000 0.965 520 S CB 0.045 63.198 63.200 -0.078 0.000 0.773 520 S HN 0.126 nan 8.310 nan 0.000 0.504 521 R N 0.399 120.864 120.500 -0.058 0.000 2.397 521 R HA 0.325 4.665 4.340 0.000 0.000 0.241 521 R C 0.450 176.750 176.300 -0.001 0.000 0.914 521 R CA -0.102 55.984 56.100 -0.023 0.000 1.071 521 R CB 0.508 30.803 30.300 -0.009 0.000 1.116 521 R HN 0.229 nan 8.270 nan 0.000 0.524 522 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 0.003 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517