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 3hf9_1_a DATA FIRST_RESID 310 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E C 0.000 176.623 176.600 0.038 0.000 1.382 310 E CA 0.000 56.421 56.400 0.036 0.000 0.976 310 E CB 0.000 29.727 29.700 0.045 0.000 0.812 311 Q N 2.577 122.393 119.800 0.027 0.000 2.084 311 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 311 Q C 1.623 177.636 176.000 0.022 0.000 0.978 311 Q CA 2.055 57.872 55.803 0.024 0.000 0.844 311 Q CB -0.336 28.412 28.738 0.016 0.000 0.898 311 Q HN 0.384 nan 8.270 nan 0.000 0.426 312 A N 0.340 123.169 122.820 0.015 0.000 1.902 312 A HA -0.131 4.189 4.320 0.000 0.000 0.217 312 A C 2.126 179.713 177.584 0.005 0.000 1.181 312 A CA 1.809 53.846 52.037 0.001 0.000 0.623 312 A CB -0.581 18.413 19.000 -0.009 0.000 0.818 312 A HN 0.416 nan 8.150 nan 0.000 0.443 313 M N -0.393 119.229 119.600 0.036 0.000 2.117 313 M HA -0.066 4.414 4.480 0.000 0.000 0.262 313 M C 2.127 178.509 176.300 0.137 0.000 1.065 313 M CA 1.383 56.736 55.300 0.090 0.000 1.114 313 M CB -0.498 32.182 32.600 0.133 0.000 1.361 313 M HN 0.364 nan 8.290 nan 0.000 0.408 314 R N -0.841 119.718 120.500 0.099 0.000 2.096 314 R HA -0.176 4.164 4.340 0.000 0.000 0.235 314 R C 2.206 178.552 176.300 0.077 0.000 1.127 314 R CA 1.625 57.784 56.100 0.099 0.000 0.968 314 R CB -0.520 29.820 30.300 0.067 0.000 0.861 314 R HN 0.563 nan 8.270 nan 0.000 0.440 315 E N 1.060 121.285 120.200 0.042 0.000 2.077 315 E HA -0.194 4.156 4.350 0.000 0.000 0.193 315 E C 1.967 178.570 176.600 0.005 0.000 0.989 315 E CA 1.068 57.477 56.400 0.015 0.000 0.800 315 E CB 0.140 29.839 29.700 -0.002 0.000 0.746 315 E HN 0.268 nan 8.360 nan 0.000 0.452 316 R N 0.075 120.572 120.500 -0.004 0.000 2.081 316 R HA -0.085 4.255 4.340 0.000 0.000 0.235 316 R C 2.695 179.043 176.300 0.079 0.000 1.131 316 R CA 1.308 57.375 56.100 -0.055 0.000 0.960 316 R CB -0.450 29.679 30.300 -0.285 0.000 0.856 316 R HN 0.066 nan 8.270 nan 0.000 0.436 317 S N 0.557 116.394 115.700 0.228 0.000 2.382 317 S HA -0.141 4.329 4.470 0.000 0.000 0.228 317 S C 1.789 176.356 174.600 -0.056 0.000 1.027 317 S CA 1.112 59.450 58.200 0.230 0.000 0.991 317 S CB -0.004 63.397 63.200 0.335 0.000 0.823 317 S HN 0.228 nan 8.310 nan 0.000 0.469 318 E N 0.882 121.080 120.200 -0.004 0.000 2.017 318 E HA -0.133 4.217 4.350 0.000 0.000 0.193 318 E C 2.151 178.706 176.600 -0.075 0.000 0.997 318 E CA 1.149 57.529 56.400 -0.033 0.000 0.804 318 E CB -0.799 28.899 29.700 -0.003 0.000 0.757 318 E HN 0.480 nan 8.360 nan 0.000 0.448 319 L N 1.067 122.254 121.223 -0.060 0.000 2.021 319 L HA -0.238 4.102 4.340 0.000 0.000 0.215 319 L C 2.233 179.041 176.870 -0.102 0.000 1.074 319 L CA 2.447 57.250 54.840 -0.062 0.000 0.760 319 L CB -0.691 41.341 42.059 -0.045 0.000 0.889 319 L HN 0.086 nan 8.230 nan 0.000 0.433 320 A N -0.600 122.111 122.820 -0.181 0.000 1.835 320 A HA -0.247 4.073 4.320 0.000 0.000 0.215 320 A C 2.538 179.911 177.584 -0.353 0.000 1.199 320 A CA 1.818 53.674 52.037 -0.302 0.000 0.615 320 A CB -0.806 17.853 19.000 -0.569 0.000 0.838 320 A HN 0.481 nan 8.150 nan 0.000 0.444 321 R N -0.182 120.024 120.500 -0.491 0.000 2.127 321 R HA -0.161 4.179 4.340 0.000 0.000 0.238 321 R C 2.081 178.328 176.300 -0.087 0.000 1.134 321 R CA 1.811 57.765 56.100 -0.244 0.000 0.975 321 R CB -0.193 30.037 30.300 -0.117 0.000 0.865 321 R HN 0.572 nan 8.270 nan 0.000 0.447 322 K N -1.163 119.187 120.400 -0.083 0.000 1.991 322 K HA -0.035 4.285 4.320 0.000 0.000 0.207 322 K C 2.089 178.676 176.600 -0.022 0.000 1.045 322 K CA 1.212 57.478 56.287 -0.036 0.000 0.937 322 K CB -0.365 32.117 32.500 -0.030 0.000 0.720 322 K HN 0.275 nan 8.250 nan 0.000 0.438 323 G N 1.724 110.506 108.800 -0.029 0.000 2.469 323 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 323 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 323 G C 1.487 176.396 174.900 0.015 0.000 1.136 323 G CA 0.947 46.044 45.100 -0.005 0.000 0.759 323 G HN 0.170 nan 8.290 nan 0.000 0.562 324 I N 1.099 121.675 120.570 0.011 0.000 2.439 324 I HA -0.058 4.112 4.170 0.000 0.000 0.251 324 I C 3.061 179.197 176.117 0.032 0.000 1.139 324 I CA 0.792 62.115 61.300 0.038 0.000 1.438 324 I CB -0.106 37.929 38.000 0.059 0.000 1.085 324 I HN 0.226 nan 8.210 nan 0.000 0.427 325 A N 0.669 123.502 122.820 0.021 0.000 2.209 325 A HA -0.050 4.270 4.320 0.000 0.000 0.212 325 A C 2.111 179.707 177.584 0.020 0.000 1.158 325 A CA 0.871 52.920 52.037 0.021 0.000 0.742 325 A CB -0.449 18.561 19.000 0.017 0.000 0.790 325 A HN 0.359 nan 8.150 nan 0.000 0.472 326 R N -0.924 119.588 120.500 0.021 0.000 2.334 326 R HA 0.388 4.728 4.340 0.000 0.000 0.212 326 R C 0.713 177.032 176.300 0.031 0.000 0.897 326 R CA 0.479 56.592 56.100 0.022 0.000 1.056 326 R CB 0.321 30.632 30.300 0.018 0.000 1.046 326 R HN 0.396 nan 8.270 nan 0.000 0.513 327 A N 1.187 124.030 122.820 0.039 0.000 2.252 327 A HA 0.394 4.714 4.320 0.000 0.000 0.305 327 A C -0.305 177.303 177.584 0.039 0.000 1.097 327 A CA -0.674 51.394 52.037 0.052 0.000 0.849 327 A CB 0.578 19.623 19.000 0.075 0.000 1.142 327 A HN -0.076 nan 8.150 nan 0.000 0.499 328 K N 0.991 121.418 120.400 0.045 0.000 2.414 328 K HA 0.218 4.538 4.320 0.000 0.000 0.272 328 K C 0.103 176.715 176.600 0.019 0.000 0.993 328 K CA 0.229 56.536 56.287 0.033 0.000 0.964 328 K CB 0.383 32.908 32.500 0.041 0.000 0.925 328 K HN 0.589 nan 8.250 nan 0.000 0.487 329 S N 0.597 116.306 115.700 0.015 0.000 2.610 329 S HA 0.435 4.905 4.470 0.000 0.000 0.273 329 S C -0.062 174.543 174.600 0.008 0.000 1.274 329 S CA -0.859 57.347 58.200 0.009 0.000 1.023 329 S CB 1.160 64.367 63.200 0.012 0.000 0.962 329 S HN 0.305 nan 8.310 nan 0.000 0.523 330 V N 2.046 121.962 119.914 0.004 0.000 2.925 330 V HA 0.602 4.722 4.120 0.000 0.000 0.311 330 V C -0.839 175.278 176.094 0.037 0.000 1.104 330 V CA -0.646 61.663 62.300 0.016 0.000 0.954 330 V CB 2.151 33.964 31.823 -0.018 0.000 1.022 330 V HN 0.643 nan 8.190 nan 0.000 0.427 331 V N 2.281 122.233 119.914 0.064 0.000 2.709 331 V HA 0.908 5.028 4.120 0.000 0.000 0.308 331 V C -0.214 175.924 176.094 0.074 0.000 1.062 331 V CA -0.411 61.925 62.300 0.060 0.000 0.901 331 V CB 2.031 33.870 31.823 0.027 0.000 1.003 331 V HN 1.098 nan 8.190 nan 0.000 0.425 332 A N 5.830 128.673 122.820 0.039 0.000 2.359 332 A HA 0.983 5.303 4.320 0.000 0.000 0.303 332 A C -1.062 176.483 177.584 -0.064 0.000 1.066 332 A CA -0.488 51.495 52.037 -0.091 0.000 0.730 332 A CB 1.308 20.253 19.000 -0.092 0.000 1.211 332 A HN 1.135 nan 8.150 nan 0.000 0.439 333 L N 0.011 121.183 121.223 -0.084 0.000 2.409 333 L HA 0.994 5.334 4.340 0.000 0.000 0.262 333 L C -0.049 176.874 176.870 0.089 0.000 0.992 333 L CA -1.055 53.805 54.840 0.032 0.000 0.817 333 L CB 2.064 44.170 42.059 0.078 0.000 1.350 333 L HN 0.719 nan 8.230 nan 0.000 0.411 334 A N 1.833 124.750 122.820 0.162 0.000 2.366 334 A HA 0.664 4.984 4.320 0.000 0.000 0.272 334 A C -0.825 176.951 177.584 0.320 0.000 1.135 334 A CA -0.178 51.967 52.037 0.180 0.000 0.804 334 A CB 0.029 19.106 19.000 0.128 0.000 1.064 334 A HN 0.896 nan 8.150 nan 0.000 0.499 335 Y N -0.630 119.715 120.300 0.075 0.000 2.698 335 Y HA 0.666 5.216 4.550 0.000 0.000 0.332 335 Y C 1.017 176.933 175.900 0.027 0.000 1.119 335 Y CA -0.463 57.670 58.100 0.056 0.000 1.109 335 Y CB 1.029 39.508 38.460 0.031 0.000 1.308 335 Y HN 0.607 nan 8.280 nan 0.000 0.499 336 A N 0.782 123.582 122.820 -0.033 0.000 1.940 336 A HA -0.001 4.319 4.320 0.000 0.000 0.219 336 A C 1.895 179.242 177.584 -0.395 0.000 1.176 336 A CA 1.959 53.910 52.037 -0.143 0.000 0.631 336 A CB -1.652 17.354 19.000 0.009 0.000 0.814 336 A HN 1.183 nan 8.150 nan 0.000 0.446 337 G N -2.278 106.011 108.800 -0.851 0.000 2.985 337 G HA2 0.450 4.410 3.960 0.000 0.000 0.209 337 G HA3 0.450 4.410 3.960 0.000 0.000 0.209 337 G C 0.713 175.084 174.900 -0.881 0.000 1.165 337 G CA 0.810 45.485 45.100 -0.709 0.000 0.776 337 G HN 1.472 nan 8.290 nan 0.000 0.541 338 G N -1.363 106.669 108.800 -1.280 0.000 2.288 338 G HA2 0.206 4.166 3.960 0.000 0.000 0.227 338 G HA3 0.206 4.166 3.960 0.000 0.000 0.227 338 G C -1.469 173.242 174.900 -0.314 0.000 1.339 338 G CA -0.152 44.628 45.100 -0.534 0.000 1.057 338 G HN 0.553 nan 8.290 nan 0.000 0.470 339 V N 0.973 120.887 119.914 0.000 0.000 2.435 339 V HA 0.685 4.806 4.120 0.000 0.000 0.290 339 V C -0.165 175.943 176.094 0.024 0.000 1.030 339 V CA -0.553 61.750 62.300 0.004 0.000 0.881 339 V CB 1.285 33.004 31.823 -0.173 0.000 0.983 339 V HN 0.935 nan 8.190 nan 0.000 0.445 340 L N 5.507 126.713 121.223 -0.029 0.000 2.307 340 L HA 0.690 5.030 4.340 0.000 0.000 0.284 340 L C -1.137 175.572 176.870 -0.268 0.000 1.023 340 L CA 0.152 54.925 54.840 -0.111 0.000 0.810 340 L CB 1.093 43.061 42.059 -0.152 0.000 1.231 340 L HN 0.440 nan 8.230 nan 0.000 0.423 341 F N 4.787 124.764 119.950 0.046 0.000 2.444 341 F HA 0.665 5.192 4.527 0.000 0.000 0.342 341 F C -0.258 175.553 175.800 0.019 0.000 1.121 341 F CA -0.665 57.364 58.000 0.048 0.000 0.997 341 F CB 1.967 41.020 39.000 0.089 0.000 1.130 341 F HN 0.143 nan 8.300 nan 0.000 0.454 342 V N 2.961 122.982 119.914 0.178 0.000 2.525 342 V HA 0.848 4.968 4.120 0.000 0.000 0.299 342 V C -0.592 175.556 176.094 0.091 0.000 1.034 342 V CA -0.834 61.528 62.300 0.103 0.000 0.863 342 V CB 1.464 33.312 31.823 0.042 0.000 0.999 342 V HN 0.888 nan 8.190 nan 0.000 0.423 343 A N 3.666 126.534 122.820 0.080 0.000 2.414 343 A HA 0.810 5.130 4.320 0.000 0.000 0.306 343 A C -0.297 177.315 177.584 0.045 0.000 1.054 343 A CA -0.770 51.301 52.037 0.056 0.000 0.724 343 A CB 1.214 20.246 19.000 0.052 0.000 1.267 343 A HN 0.978 nan 8.150 nan 0.000 0.418 344 E N 1.669 121.889 120.200 0.034 0.000 2.299 344 E HA 0.358 4.708 4.350 0.000 0.000 0.272 344 E C -0.655 175.967 176.600 0.037 0.000 1.043 344 E CA -0.395 56.023 56.400 0.030 0.000 0.895 344 E CB 0.605 30.317 29.700 0.022 0.000 1.011 344 E HN 0.387 nan 8.360 nan 0.000 0.432 345 N N 4.425 123.148 118.700 0.037 0.000 2.599 345 N HA 0.209 4.949 4.740 0.000 0.000 0.283 345 N C -2.449 173.077 175.510 0.027 0.000 1.160 345 N CA -2.102 50.973 53.050 0.041 0.000 0.869 345 N CB 1.863 40.386 38.487 0.060 0.000 1.448 345 N HN 0.181 nan 8.380 nan 0.000 0.535 346 P HA -0.058 nan 4.420 nan 0.000 0.214 346 P C 0.294 177.594 177.300 0.000 0.000 1.162 346 P CA 0.739 63.843 63.100 0.007 0.000 0.874 346 P CB 0.099 31.799 31.700 0.002 0.000 0.784 347 S N 0.341 116.035 115.700 -0.011 0.000 2.558 347 S HA -0.060 4.410 4.470 0.000 0.000 0.291 347 S C 1.280 175.874 174.600 -0.010 0.000 1.306 347 S CA -0.169 58.014 58.200 -0.028 0.000 1.056 347 S CB 0.211 63.370 63.200 -0.068 0.000 0.836 347 S HN 0.186 nan 8.310 nan 0.000 0.504 348 R N 1.680 122.173 120.500 -0.012 0.000 2.334 348 R HA 0.210 4.550 4.340 0.000 0.000 0.212 348 R C 1.041 177.345 176.300 0.006 0.000 0.897 348 R CA 0.601 56.703 56.100 0.004 0.000 1.056 348 R CB -0.144 30.158 30.300 0.004 0.000 1.046 348 R HN 0.617 nan 8.270 nan 0.000 0.513 349 S N 0.202 115.892 115.700 -0.016 0.000 2.593 349 S HA 0.305 4.775 4.470 0.000 0.000 0.235 349 S C 0.498 175.081 174.600 -0.028 0.000 1.059 349 S CA -0.572 57.620 58.200 -0.013 0.000 0.953 349 S CB 0.281 63.466 63.200 -0.025 0.000 0.897 349 S HN 0.075 nan 8.310 nan 0.000 0.507 350 L N 2.624 123.793 121.223 -0.091 0.000 2.275 350 L HA 0.508 4.848 4.340 0.000 0.000 0.288 350 L C -0.401 176.490 176.870 0.035 0.000 1.046 350 L CA -0.310 54.413 54.840 -0.193 0.000 0.805 350 L CB 1.231 42.954 42.059 -0.560 0.000 1.193 350 L HN 0.174 nan 8.230 nan 0.000 0.426 351 Q N 2.859 122.823 119.800 0.274 0.000 2.353 351 Q HA 0.354 4.694 4.340 0.000 0.000 0.268 351 Q C -0.375 175.940 176.000 0.525 0.000 1.045 351 Q CA -0.711 55.291 55.803 0.330 0.000 0.811 351 Q CB 2.874 31.761 28.738 0.249 0.000 1.305 351 Q HN 0.496 nan 8.270 nan 0.000 0.447 352 K N 1.012 121.629 120.400 0.362 0.000 2.355 352 K HA 0.327 4.647 4.320 0.000 0.000 0.198 352 K C 0.176 176.844 176.600 0.113 0.000 1.039 352 K CA 0.392 56.826 56.287 0.246 0.000 1.075 352 K CB 0.825 33.360 32.500 0.058 0.000 0.870 352 K HN 0.474 nan 8.250 nan 0.000 0.540 353 I N -0.041 120.624 120.570 0.158 0.000 2.646 353 I HA 0.275 4.445 4.170 0.000 0.000 0.299 353 I C -0.582 175.624 176.117 0.149 0.000 1.036 353 I CA -0.852 60.491 61.300 0.071 0.000 1.074 353 I CB 2.174 40.209 38.000 0.058 0.000 1.258 353 I HN -0.167 nan 8.210 nan 0.000 0.430 354 S N 3.256 118.968 115.700 0.019 0.000 2.567 354 S HA 0.230 4.700 4.470 0.000 0.000 0.270 354 S C -1.250 172.875 174.600 -0.791 0.000 1.152 354 S CA -0.702 57.312 58.200 -0.311 0.000 0.835 354 S CB 1.855 64.976 63.200 -0.133 0.000 1.115 354 S HN 0.712 nan 8.310 nan 0.000 0.459 355 E N 2.236 121.663 120.200 -1.288 0.000 2.373 355 E HA 0.384 4.734 4.350 0.000 0.000 0.263 355 E C -0.002 176.423 176.600 -0.292 0.000 1.073 355 E CA -0.296 55.584 56.400 -0.867 0.000 0.894 355 E CB 0.587 29.866 29.700 -0.701 0.000 1.008 355 E HN 0.647 nan 8.360 nan 0.000 0.420 356 L N 2.542 123.729 121.223 -0.060 0.000 2.614 356 L HA 0.275 4.615 4.340 0.000 0.000 0.185 356 L C -0.016 176.974 176.870 0.200 0.000 1.098 356 L CA -0.119 54.758 54.840 0.063 0.000 0.852 356 L CB 0.420 42.572 42.059 0.155 0.000 1.213 356 L HN 0.591 nan 8.230 nan 0.000 0.491 357 Y N -0.470 119.854 120.300 0.041 0.000 2.889 357 Y HA 0.176 4.726 4.550 0.000 0.000 0.317 357 Y C 0.612 176.555 175.900 0.073 0.000 1.414 357 Y CA -0.957 57.176 58.100 0.055 0.000 1.091 357 Y CB 0.729 39.232 38.460 0.072 0.000 1.358 357 Y HN -0.044 nan 8.280 nan 0.000 0.487 358 D N 0.254 120.610 120.400 -0.073 0.000 2.230 358 D HA -0.203 4.437 4.640 0.000 0.000 0.189 358 D C 1.222 177.573 176.300 0.085 0.000 1.006 358 D CA 1.915 55.904 54.000 -0.018 0.000 0.853 358 D CB 0.118 40.930 40.800 0.019 0.000 0.959 358 D HN 0.309 nan 8.370 nan 0.000 0.449 359 R N -0.266 120.294 120.500 0.100 0.000 2.432 359 R HA 0.232 4.572 4.340 0.000 0.000 0.260 359 R C 0.090 176.474 176.300 0.140 0.000 0.935 359 R CA -0.151 55.977 56.100 0.045 0.000 1.080 359 R CB 0.410 30.596 30.300 -0.190 0.000 1.155 359 R HN 0.204 nan 8.270 nan 0.000 0.531 360 V N -1.115 118.925 119.914 0.210 0.000 2.656 360 V HA 0.927 5.047 4.120 0.000 0.000 0.307 360 V C -0.364 175.901 176.094 0.285 0.000 1.051 360 V CA -0.620 61.832 62.300 0.253 0.000 0.893 360 V CB 1.875 33.837 31.823 0.231 0.000 0.999 360 V HN 0.211 nan 8.190 nan 0.000 0.426 361 G N 4.202 113.223 108.800 0.369 0.000 2.788 361 G HA2 0.811 4.771 3.960 0.000 0.000 0.293 361 G HA3 0.811 4.771 3.960 0.000 0.000 0.293 361 G C -1.695 173.386 174.900 0.301 0.000 1.305 361 G CA -0.751 44.545 45.100 0.326 0.000 1.005 361 G HN 1.317 nan 8.290 nan 0.000 0.496 362 F N -0.021 119.836 119.950 -0.155 0.000 2.588 362 F HA 0.766 5.293 4.527 0.000 0.000 0.314 362 F C -0.643 174.961 175.800 -0.326 0.000 1.134 362 F CA -1.027 56.897 58.000 -0.127 0.000 0.961 362 F CB 1.770 40.746 39.000 -0.039 0.000 1.239 362 F HN 0.842 nan 8.300 nan 0.000 0.448 363 A N 3.944 126.290 122.820 -0.789 0.000 2.486 363 A HA 1.009 5.329 4.320 0.000 0.000 0.300 363 A C -1.744 175.314 177.584 -0.876 0.000 1.048 363 A CA -0.157 51.478 52.037 -0.669 0.000 0.696 363 A CB 1.398 20.238 19.000 -0.267 0.000 1.278 363 A HN 1.838 nan 8.150 nan 0.000 0.405 364 A N 0.270 122.611 122.820 -0.799 0.000 2.556 364 A HA 1.001 5.321 4.320 0.000 0.000 0.294 364 A C -0.399 176.724 177.584 -0.768 0.000 1.091 364 A CA -0.038 51.506 52.037 -0.823 0.000 0.704 364 A CB 1.453 19.876 19.000 -0.962 0.000 1.300 364 A HN 2.554 nan 8.150 nan 0.000 0.406 365 A N -0.390 122.116 122.820 -0.523 0.000 2.454 365 A HA 1.025 5.345 4.320 0.000 0.000 0.302 365 A C 0.323 177.832 177.584 -0.125 0.000 1.079 365 A CA 0.182 52.032 52.037 -0.311 0.000 0.731 365 A CB 1.313 20.234 19.000 -0.132 0.000 1.299 365 A HN 2.865 nan 8.150 nan 0.000 0.413 366 G N 0.350 109.198 108.800 0.080 0.000 2.236 366 G HA2 0.118 4.078 3.960 0.000 0.000 0.231 366 G HA3 0.118 4.078 3.960 0.000 0.000 0.231 366 G C -0.658 174.452 174.900 0.350 0.000 1.334 366 G CA -0.326 44.896 45.100 0.203 0.000 1.137 366 G HN 0.809 nan 8.290 nan 0.000 0.482 367 K N 0.481 121.039 120.400 0.264 0.000 2.349 367 K HA 0.433 4.753 4.320 0.000 0.000 0.288 367 K C 1.122 177.763 176.600 0.069 0.000 1.058 367 K CA -0.396 55.982 56.287 0.152 0.000 0.953 367 K CB 0.386 32.896 32.500 0.016 0.000 0.997 367 K HN 0.396 nan 8.250 nan 0.000 0.477 368 F N 5.611 125.446 119.950 -0.192 0.000 2.010 368 F HA -0.345 4.182 4.527 0.000 0.000 0.296 368 F C 2.126 177.511 175.800 -0.693 0.000 1.146 368 F CA 2.426 59.983 58.000 -0.740 0.000 1.181 368 F CB -0.299 38.469 39.000 -0.386 0.000 0.965 368 F HN 0.777 nan 8.300 nan 0.000 0.480 369 N N 0.512 119.047 118.700 -0.276 0.000 2.242 369 N HA -0.279 4.461 4.740 0.000 0.000 0.191 369 N C 1.391 176.654 175.510 -0.411 0.000 1.005 369 N CA 2.239 55.102 53.050 -0.312 0.000 0.877 369 N CB -0.912 37.508 38.487 -0.112 0.000 0.983 369 N HN 0.603 nan 8.380 nan 0.000 0.439 370 E N -0.017 119.918 120.200 -0.441 0.000 2.042 370 E HA -0.044 4.306 4.350 0.000 0.000 0.189 370 E C 1.905 178.388 176.600 -0.196 0.000 0.974 370 E CA 1.014 57.118 56.400 -0.492 0.000 0.806 370 E CB -0.327 28.881 29.700 -0.821 0.000 0.769 370 E HN 0.556 nan 8.360 nan 0.000 0.451 371 F N 1.570 121.437 119.950 -0.138 0.000 2.259 371 F HA 0.017 4.544 4.527 0.000 0.000 0.298 371 F C 1.641 177.395 175.800 -0.075 0.000 1.088 371 F CA 1.113 59.107 58.000 -0.009 0.000 1.358 371 F CB -0.623 38.400 39.000 0.037 0.000 1.040 371 F HN -0.110 nan 8.300 nan 0.000 0.505 372 D N 0.861 120.808 120.400 -0.755 0.000 2.084 372 D HA -0.258 4.382 4.640 0.000 0.000 0.194 372 D C 2.046 178.176 176.300 -0.283 0.000 0.990 372 D CA 1.806 55.425 54.000 -0.634 0.000 0.826 372 D CB -0.403 39.650 40.800 -1.245 0.000 0.971 372 D HN 0.292 nan 8.370 nan 0.000 0.453 373 N N -0.518 118.041 118.700 -0.235 0.000 2.096 373 N HA -0.186 4.554 4.740 0.000 0.000 0.195 373 N C 1.797 177.330 175.510 0.038 0.000 1.017 373 N CA 1.395 54.409 53.050 -0.060 0.000 0.870 373 N CB -0.275 38.223 38.487 0.018 0.000 1.024 373 N HN 0.286 nan 8.380 nan 0.000 0.434 374 L N -0.288 121.008 121.223 0.122 0.000 2.072 374 L HA -0.064 4.276 4.340 0.000 0.000 0.205 374 L C 2.664 179.621 176.870 0.145 0.000 1.079 374 L CA 0.854 55.829 54.840 0.226 0.000 0.752 374 L CB -0.476 41.753 42.059 0.283 0.000 0.906 374 L HN 0.275 nan 8.230 nan 0.000 0.436 375 R N 0.502 120.919 120.500 -0.137 0.000 2.096 375 R HA -0.197 4.143 4.340 0.000 0.000 0.240 375 R C 2.479 178.635 176.300 -0.241 0.000 1.139 375 R CA 1.653 57.413 56.100 -0.566 0.000 0.952 375 R CB -0.073 29.793 30.300 -0.723 0.000 0.854 375 R HN 0.304 nan 8.270 nan 0.000 0.436 376 R N -0.861 119.560 120.500 -0.132 0.000 2.066 376 R HA -0.064 4.276 4.340 0.000 0.000 0.232 376 R C 2.432 178.718 176.300 -0.022 0.000 1.131 376 R CA 1.301 57.356 56.100 -0.075 0.000 0.955 376 R CB -0.624 29.641 30.300 -0.058 0.000 0.851 376 R HN 0.395 nan 8.270 nan 0.000 0.432 377 G N 0.384 109.192 108.800 0.014 0.000 2.475 377 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 377 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 377 G C 1.468 176.380 174.900 0.019 0.000 1.125 377 G CA 1.018 46.137 45.100 0.033 0.000 0.755 377 G HN 0.471 nan 8.290 nan 0.000 0.565 378 G N 0.946 109.756 108.800 0.016 0.000 2.404 378 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 378 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 378 G C 1.766 176.690 174.900 0.041 0.000 1.174 378 G CA 0.732 45.799 45.100 -0.055 0.000 0.780 378 G HN 0.429 nan 8.290 nan 0.000 0.537 379 I N 0.050 120.631 120.570 0.018 0.000 2.163 379 I HA -0.227 3.943 4.170 0.000 0.000 0.243 379 I C 3.062 179.219 176.117 0.065 0.000 1.085 379 I CA 1.115 62.440 61.300 0.041 0.000 1.347 379 I CB -0.248 37.746 38.000 -0.011 0.000 1.044 379 I HN 0.148 nan 8.210 nan 0.000 0.408 380 Q N 0.215 120.044 119.800 0.048 0.000 2.045 380 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 380 Q C 2.196 178.236 176.000 0.067 0.000 0.991 380 Q CA 2.229 58.060 55.803 0.047 0.000 0.851 380 Q CB -0.556 28.207 28.738 0.043 0.000 0.911 380 Q HN 0.533 nan 8.270 nan 0.000 0.418 381 F N 0.513 120.423 119.950 -0.066 0.000 2.113 381 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 381 F C 2.123 177.868 175.800 -0.092 0.000 1.103 381 F CA 1.456 59.406 58.000 -0.084 0.000 1.248 381 F CB -0.334 38.583 39.000 -0.138 0.000 0.999 381 F HN 0.053 nan 8.300 nan 0.000 0.475 382 A N 0.217 123.056 122.820 0.031 0.000 1.865 382 A HA -0.219 4.101 4.320 0.000 0.000 0.217 382 A C 2.066 179.499 177.584 -0.253 0.000 1.191 382 A CA 2.064 53.986 52.037 -0.191 0.000 0.623 382 A CB -1.210 17.758 19.000 -0.055 0.000 0.826 382 A HN 0.464 nan 8.150 nan 0.000 0.444 383 D N -0.839 119.582 120.400 0.035 0.000 2.123 383 D HA -0.099 4.541 4.640 0.000 0.000 0.196 383 D C 2.043 178.376 176.300 0.055 0.000 0.992 383 D CA 1.792 55.901 54.000 0.183 0.000 0.833 383 D CB -0.442 40.445 40.800 0.144 0.000 0.954 383 D HN 0.398 nan 8.370 nan 0.000 0.455 384 T N 1.122 115.640 114.554 -0.060 0.000 2.684 384 T HA -0.133 4.217 4.350 0.000 0.000 0.267 384 T C 1.945 176.597 174.700 -0.080 0.000 1.036 384 T CA 0.863 62.922 62.100 -0.069 0.000 1.148 384 T CB 0.102 68.892 68.868 -0.129 0.000 0.863 384 T HN 0.087 nan 8.240 nan 0.000 0.436 385 R N 0.685 121.019 120.500 -0.278 0.000 2.083 385 R HA -0.030 4.310 4.340 0.000 0.000 0.237 385 R C 2.822 179.127 176.300 0.007 0.000 1.137 385 R CA 1.569 57.563 56.100 -0.177 0.000 0.951 385 R CB -1.373 28.656 30.300 -0.452 0.000 0.851 385 R HN 0.498 nan 8.270 nan 0.000 0.434 386 G N -0.157 108.605 108.800 -0.064 0.000 2.450 386 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 386 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 386 G C 1.375 176.391 174.900 0.192 0.000 1.130 386 G CA 0.641 45.809 45.100 0.113 0.000 0.760 386 G HN 0.344 nan 8.290 nan 0.000 0.557 387 Y N 1.528 121.849 120.300 0.035 0.000 2.243 387 Y HA 0.277 4.827 4.550 0.000 0.000 0.293 387 Y C 2.783 178.647 175.900 -0.060 0.000 1.124 387 Y CA 0.866 58.967 58.100 0.002 0.000 1.159 387 Y CB -0.162 38.289 38.460 -0.015 0.000 1.008 387 Y HN 0.211 nan 8.280 nan 0.000 0.527 388 A N -1.820 120.969 122.820 -0.052 0.000 2.169 388 A HA 0.081 4.401 4.320 0.000 0.000 0.212 388 A C 0.511 177.707 177.584 -0.646 0.000 1.153 388 A CA 0.896 52.726 52.037 -0.346 0.000 0.756 388 A CB -0.458 18.352 19.000 -0.316 0.000 0.813 388 A HN 0.553 nan 8.150 nan 0.000 0.471 389 Y N -0.488 119.750 120.300 -0.103 0.000 2.473 389 Y HA 0.370 4.920 4.550 0.000 0.000 0.094 389 Y C -0.374 175.484 175.900 -0.070 0.000 0.933 389 Y CA -0.313 57.735 58.100 -0.086 0.000 1.798 389 Y CB 0.112 38.526 38.460 -0.076 0.000 1.118 389 Y HN 0.277 nan 8.280 nan 0.000 0.223 390 D N -1.173 119.326 120.400 0.166 0.000 2.477 390 D HA 0.381 5.021 4.640 0.000 0.000 0.234 390 D C 0.060 176.434 176.300 0.124 0.000 1.048 390 D CA -0.830 53.225 54.000 0.092 0.000 0.959 390 D CB 1.273 42.110 40.800 0.063 0.000 1.408 390 D HN 0.086 nan 8.370 nan 0.000 0.496 391 R N -0.510 120.085 120.500 0.157 0.000 2.189 391 R HA 0.032 4.372 4.340 0.000 0.000 0.223 391 R C 1.268 177.730 176.300 0.271 0.000 1.092 391 R CA 0.712 56.987 56.100 0.292 0.000 0.989 391 R CB -0.008 30.466 30.300 0.290 0.000 0.876 391 R HN 0.360 nan 8.270 nan 0.000 0.457 392 R N -0.010 120.575 120.500 0.141 0.000 2.310 392 R HA -0.040 4.300 4.340 0.000 0.000 0.202 392 R C 0.988 177.327 176.300 0.064 0.000 0.933 392 R CA 0.507 56.664 56.100 0.094 0.000 1.054 392 R CB 0.090 30.349 30.300 -0.069 0.000 0.985 392 R HN 0.200 nan 8.270 nan 0.000 0.489 393 D N 0.038 120.454 120.400 0.028 0.000 2.234 393 D HA -0.062 4.578 4.640 0.000 0.000 0.205 393 D C 0.018 176.278 176.300 -0.065 0.000 0.962 393 D CA 0.393 54.365 54.000 -0.047 0.000 0.855 393 D CB 0.445 41.181 40.800 -0.106 0.000 0.951 393 D HN -0.170 nan 8.370 nan 0.000 0.500 394 V N 1.542 121.408 119.914 -0.080 0.000 2.470 394 V HA 0.323 4.443 4.120 0.000 0.000 0.276 394 V C 0.519 176.628 176.094 0.026 0.000 1.040 394 V CA 0.267 62.485 62.300 -0.137 0.000 1.008 394 V CB 0.626 32.140 31.823 -0.516 0.000 0.990 394 V HN 0.354 nan 8.190 nan 0.000 0.477 395 T N 1.240 115.807 114.554 0.022 0.000 2.896 395 T HA 0.574 4.924 4.350 0.000 0.000 0.297 395 T C 1.121 175.839 174.700 0.030 0.000 1.108 395 T CA -0.035 62.101 62.100 0.059 0.000 1.004 395 T CB 1.843 70.739 68.868 0.046 0.000 1.159 395 T HN 0.588 nan 8.240 nan 0.000 0.499 396 G N 0.856 109.696 108.800 0.066 0.000 2.446 396 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 396 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 396 G C 1.515 176.252 174.900 -0.272 0.000 1.168 396 G CA 0.521 45.639 45.100 0.031 0.000 0.771 396 G HN 0.751 nan 8.290 nan 0.000 0.551 397 R N 0.504 120.842 120.500 -0.270 0.000 2.136 397 R HA -0.201 4.139 4.340 0.000 0.000 0.242 397 R C 2.564 178.677 176.300 -0.312 0.000 1.131 397 R CA 2.463 58.316 56.100 -0.412 0.000 0.937 397 R CB -0.924 29.320 30.300 -0.093 0.000 0.863 397 R HN 0.596 nan 8.270 nan 0.000 0.435 398 Q N 0.022 119.727 119.800 -0.160 0.000 2.002 398 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 398 Q C 2.481 178.373 176.000 -0.181 0.000 0.988 398 Q CA 1.894 57.625 55.803 -0.119 0.000 0.843 398 Q CB -0.177 28.546 28.738 -0.025 0.000 0.908 398 Q HN 0.398 nan 8.270 nan 0.000 0.420 399 L N 0.257 121.388 121.223 -0.153 0.000 2.042 399 L HA -0.247 4.093 4.340 0.000 0.000 0.210 399 L C 2.593 179.316 176.870 -0.245 0.000 1.076 399 L CA 1.156 55.851 54.840 -0.242 0.000 0.749 399 L CB -0.663 41.349 42.059 -0.080 0.000 0.893 399 L HN 0.357 nan 8.230 nan 0.000 0.432 400 A N 0.156 122.878 122.820 -0.164 0.000 1.865 400 A HA -0.302 4.018 4.320 0.000 0.000 0.217 400 A C 2.118 179.633 177.584 -0.115 0.000 1.191 400 A CA 2.213 54.195 52.037 -0.092 0.000 0.623 400 A CB -0.841 17.952 19.000 -0.345 0.000 0.826 400 A HN 0.492 nan 8.150 nan 0.000 0.444 401 N N 0.307 118.887 118.700 -0.200 0.000 2.060 401 N HA -0.165 4.575 4.740 0.000 0.000 0.195 401 N C 1.645 177.039 175.510 -0.192 0.000 1.028 401 N CA 2.049 54.999 53.050 -0.167 0.000 0.861 401 N CB -0.570 37.818 38.487 -0.166 0.000 1.029 401 N HN 0.216 nan 8.380 nan 0.000 0.428 402 V N 0.231 119.950 119.914 -0.326 0.000 2.295 402 V HA -0.224 3.896 4.120 0.000 0.000 0.246 402 V C 1.922 177.834 176.094 -0.304 0.000 1.049 402 V CA 1.524 63.548 62.300 -0.460 0.000 1.024 402 V CB -0.859 30.410 31.823 -0.924 0.000 0.648 402 V HN 0.257 nan 8.190 nan 0.000 0.447 403 Y N 0.769 120.960 120.300 -0.182 0.000 2.207 403 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 403 Y C 2.516 178.364 175.900 -0.088 0.000 1.156 403 Y CA 1.017 59.059 58.100 -0.097 0.000 1.182 403 Y CB -1.187 37.257 38.460 -0.026 0.000 0.979 403 Y HN 0.196 nan 8.280 nan 0.000 0.521 404 A N -0.082 122.768 122.820 0.051 0.000 1.865 404 A HA -0.263 4.057 4.320 0.000 0.000 0.217 404 A C 2.134 179.700 177.584 -0.030 0.000 1.191 404 A CA 1.928 53.961 52.037 -0.006 0.000 0.623 404 A CB -0.784 18.194 19.000 -0.037 0.000 0.826 404 A HN 0.538 nan 8.150 nan 0.000 0.444 405 Q N -1.045 118.720 119.800 -0.058 0.000 2.291 405 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 405 Q C 1.998 177.968 176.000 -0.050 0.000 0.970 405 Q CA 1.647 57.414 55.803 -0.060 0.000 0.876 405 Q CB -0.260 28.429 28.738 -0.082 0.000 0.935 405 Q HN 0.702 nan 8.270 nan 0.000 0.455 406 T N 0.955 115.480 114.554 -0.048 0.000 2.814 406 T HA 0.005 4.355 4.350 0.000 0.000 0.254 406 T C 1.868 176.538 174.700 -0.050 0.000 1.037 406 T CA 0.498 62.568 62.100 -0.049 0.000 1.143 406 T CB -0.076 68.774 68.868 -0.029 0.000 0.866 406 T HN 0.150 nan 8.240 nan 0.000 0.431 407 L N 0.850 122.065 121.223 -0.013 0.000 2.083 407 L HA -0.004 4.336 4.340 0.000 0.000 0.209 407 L C 2.927 179.820 176.870 0.039 0.000 1.083 407 L CA 1.223 56.061 54.840 -0.003 0.000 0.752 407 L CB -0.885 41.194 42.059 0.033 0.000 0.899 407 L HN 0.370 nan 8.230 nan 0.000 0.433 408 G N -0.835 107.973 108.800 0.013 0.000 2.421 408 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 408 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 408 G C 1.567 176.517 174.900 0.083 0.000 1.171 408 G CA 1.301 46.423 45.100 0.036 0.000 0.775 408 G HN 0.251 nan 8.290 nan 0.000 0.543 409 T N 1.390 115.961 114.554 0.028 0.000 2.652 409 T HA -0.088 4.262 4.350 0.000 0.000 0.267 409 T C 2.396 177.112 174.700 0.026 0.000 1.039 409 T CA 1.153 63.265 62.100 0.020 0.000 1.153 409 T CB -0.231 68.627 68.868 -0.016 0.000 0.863 409 T HN 0.242 nan 8.240 nan 0.000 0.428 410 I N 0.298 120.861 120.570 -0.012 0.000 2.151 410 I HA -0.212 3.958 4.170 0.000 0.000 0.243 410 I C 2.133 178.289 176.117 0.066 0.000 1.080 410 I CA 1.618 62.896 61.300 -0.036 0.000 1.339 410 I CB -0.432 37.445 38.000 -0.205 0.000 1.039 410 I HN 0.182 nan 8.210 nan 0.000 0.409 411 F N 1.104 121.056 119.950 0.004 0.000 2.269 411 F HA -0.210 4.317 4.527 0.000 0.000 0.301 411 F C 2.384 178.209 175.800 0.042 0.000 1.082 411 F CA 1.682 59.716 58.000 0.056 0.000 1.360 411 F CB -0.179 38.872 39.000 0.084 0.000 1.041 411 F HN -0.070 nan 8.300 nan 0.000 0.512 412 T N -0.702 113.923 114.554 0.119 0.000 2.925 412 T HA -0.023 4.327 4.350 0.000 0.000 0.245 412 T C 1.562 176.250 174.700 -0.020 0.000 1.025 412 T CA 1.300 63.428 62.100 0.048 0.000 1.149 412 T CB 0.010 68.935 68.868 0.095 0.000 0.866 412 T HN 0.270 nan 8.240 nan 0.000 0.437 413 E N 0.059 120.255 120.200 -0.006 0.000 2.447 413 E HA 0.190 4.540 4.350 0.000 0.000 0.204 413 E C 0.762 177.353 176.600 -0.016 0.000 0.977 413 E CA -0.043 56.351 56.400 -0.011 0.000 0.950 413 E CB 0.643 30.342 29.700 -0.002 0.000 0.975 413 E HN 0.441 nan 8.360 nan 0.000 0.496 414 Q N -0.223 119.567 119.800 -0.016 0.000 2.237 414 Q HA 0.381 4.721 4.340 0.000 0.000 0.219 414 Q C 0.919 176.911 176.000 -0.013 0.000 0.999 414 Q CA -0.091 55.711 55.803 -0.002 0.000 0.959 414 Q CB 1.231 29.983 28.738 0.024 0.000 1.173 414 Q HN 0.089 nan 8.270 nan 0.000 0.527 415 A N 0.902 123.725 122.820 0.005 0.000 1.897 415 A HA -0.051 4.269 4.320 0.000 0.000 0.215 415 A C 0.669 178.244 177.584 -0.016 0.000 1.181 415 A CA 1.271 53.303 52.037 -0.008 0.000 0.620 415 A CB 0.197 19.200 19.000 0.003 0.000 0.821 415 A HN 0.477 nan 8.150 nan 0.000 0.443 416 K N 0.392 120.803 120.400 0.019 0.000 2.443 416 K HA 0.390 4.710 4.320 0.000 0.000 0.252 416 K C -3.110 173.545 176.600 0.093 0.000 0.933 416 K CA -2.455 53.846 56.287 0.025 0.000 0.792 416 K CB 2.009 34.529 32.500 0.033 0.000 1.185 416 K HN 0.014 nan 8.250 nan 0.000 0.425 417 P HA -0.035 nan 4.420 nan 0.000 0.269 417 P C -0.849 176.656 177.300 0.342 0.000 1.209 417 P CA -0.106 63.118 63.100 0.207 0.000 0.776 417 P CB 0.310 32.127 31.700 0.195 0.000 0.876 418 Y N 1.001 121.402 120.300 0.167 0.000 2.465 418 Y HA 0.018 4.568 4.550 0.000 0.000 0.331 418 Y C 1.367 177.360 175.900 0.155 0.000 1.102 418 Y CA -0.043 58.141 58.100 0.141 0.000 1.358 418 Y CB -0.078 38.468 38.460 0.143 0.000 1.213 418 Y HN 0.385 nan 8.280 nan 0.000 0.525 419 E N 3.601 123.892 120.200 0.151 0.000 2.148 419 E HA 0.311 4.661 4.350 0.000 0.000 0.308 419 E C -0.558 176.132 176.600 0.150 0.000 1.278 419 E CA -0.303 56.163 56.400 0.109 0.000 1.368 419 E CB -0.130 29.593 29.700 0.038 0.000 1.229 419 E HN 0.380 nan 8.360 nan 0.000 0.494 420 V N -1.568 118.478 119.914 0.219 0.000 3.160 420 V HA 0.637 4.757 4.120 0.000 0.000 0.310 420 V C -0.863 175.315 176.094 0.140 0.000 1.181 420 V CA -1.157 61.255 62.300 0.187 0.000 1.047 420 V CB 2.444 34.413 31.823 0.243 0.000 1.068 420 V HN 0.267 nan 8.190 nan 0.000 0.441 421 E N 0.945 121.158 120.200 0.022 0.000 2.294 421 E HA 0.643 4.993 4.350 0.000 0.000 0.272 421 E C -2.079 174.424 176.600 -0.162 0.000 0.896 421 E CA -0.551 55.830 56.400 -0.032 0.000 0.802 421 E CB 1.823 31.517 29.700 -0.010 0.000 1.267 421 E HN 0.740 nan 8.360 nan 0.000 0.406 422 L N 3.013 124.125 121.223 -0.184 0.000 2.334 422 L HA 0.575 4.915 4.340 0.000 0.000 0.275 422 L C -0.778 175.947 176.870 -0.242 0.000 1.036 422 L CA -0.783 53.855 54.840 -0.337 0.000 0.807 422 L CB 1.721 43.554 42.059 -0.376 0.000 1.231 422 L HN 0.714 nan 8.230 nan 0.000 0.438 423 C N 3.189 122.302 119.300 -0.311 0.000 2.397 423 C HA 0.789 5.249 4.460 0.000 0.000 0.325 423 C C -0.677 174.314 174.990 0.001 0.000 1.201 423 C CA -0.551 58.419 59.018 -0.081 0.000 1.377 423 C CB 0.686 28.436 27.740 0.017 0.000 2.038 423 C HN 0.510 nan 8.230 nan 0.000 0.457 424 V N 5.925 125.941 119.914 0.170 0.000 2.370 424 V HA 0.776 4.896 4.120 0.000 0.000 0.283 424 V C 0.541 176.858 176.094 0.371 0.000 1.023 424 V CA -0.058 62.416 62.300 0.290 0.000 0.857 424 V CB 1.299 33.295 31.823 0.289 0.000 0.985 424 V HN 1.110 nan 8.190 nan 0.000 0.443 425 A N 4.242 127.306 122.820 0.407 0.000 2.342 425 A HA 0.825 5.145 4.320 0.000 0.000 0.323 425 A C -0.528 177.242 177.584 0.311 0.000 1.125 425 A CA -0.600 51.644 52.037 0.345 0.000 0.785 425 A CB 1.401 20.597 19.000 0.326 0.000 1.221 425 A HN 0.828 nan 8.150 nan 0.000 0.463 426 E N 1.462 121.806 120.200 0.239 0.000 2.244 426 E HA 0.696 5.046 4.350 0.000 0.000 0.266 426 E C -1.651 175.014 176.600 0.109 0.000 0.914 426 E CA -0.550 55.959 56.400 0.183 0.000 0.794 426 E CB 2.072 31.884 29.700 0.187 0.000 1.210 426 E HN 0.473 nan 8.360 nan 0.000 0.414 427 V N 1.573 121.529 119.914 0.070 0.000 3.141 427 V HA 0.720 4.840 4.120 0.000 0.000 0.312 427 V C -0.604 175.484 176.094 -0.011 0.000 1.157 427 V CA -0.376 61.938 62.300 0.024 0.000 1.041 427 V CB 1.964 33.804 31.823 0.028 0.000 1.071 427 V HN 0.930 nan 8.190 nan 0.000 0.441 428 A N 1.230 124.045 122.820 -0.009 0.000 2.386 428 A HA 0.505 4.825 4.320 0.000 0.000 0.248 428 A C -0.246 177.342 177.584 0.007 0.000 1.082 428 A CA 0.079 52.128 52.037 0.020 0.000 0.789 428 A CB -0.199 18.814 19.000 0.022 0.000 1.025 428 A HN 0.961 nan 8.150 nan 0.000 0.490 429 H N -0.604 118.509 119.070 0.071 0.000 2.745 429 H HA 0.173 4.729 4.556 0.000 0.000 0.373 429 H C 0.879 176.272 175.328 0.108 0.000 1.226 429 H CA 1.186 57.297 56.048 0.105 0.000 1.435 429 H CB 0.127 29.952 29.762 0.106 0.000 1.461 429 H HN 0.754 nan 8.280 nan 0.000 0.616 430 Y N 1.452 121.850 120.300 0.163 0.000 1.977 430 Y HA -0.329 4.221 4.550 0.000 0.000 0.264 430 Y C 2.410 178.354 175.900 0.074 0.000 1.167 430 Y CA 2.409 60.564 58.100 0.091 0.000 1.102 430 Y CB -0.872 37.636 38.460 0.081 0.000 0.948 430 Y HN 0.761 nan 8.280 nan 0.000 0.489 431 G N 0.450 109.319 108.800 0.115 0.000 2.491 431 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 431 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 431 G C 0.664 175.522 174.900 -0.070 0.000 1.180 431 G CA 0.994 46.083 45.100 -0.018 0.000 0.774 431 G HN 0.634 nan 8.290 nan 0.000 0.562 432 E N 0.298 120.501 120.200 0.007 0.000 2.385 432 E HA 0.399 4.749 4.350 0.000 0.000 0.254 432 E C -0.783 175.806 176.600 -0.019 0.000 1.228 432 E CA -0.289 56.114 56.400 0.005 0.000 0.956 432 E CB 0.384 30.110 29.700 0.044 0.000 1.116 432 E HN 0.163 nan 8.360 nan 0.000 0.507 433 T N -1.134 113.413 114.554 -0.011 0.000 2.841 433 T HA 0.614 4.964 4.350 0.000 0.000 0.283 433 T C -0.471 174.227 174.700 -0.003 0.000 1.000 433 T CA -1.027 61.061 62.100 -0.020 0.000 0.977 433 T CB 1.600 70.452 68.868 -0.026 0.000 0.979 433 T HN 0.585 nan 8.240 nan 0.000 0.446 434 K N 1.629 122.025 120.400 -0.007 0.000 2.583 434 K HA 0.347 4.667 4.320 0.000 0.000 0.260 434 K C -1.340 175.253 176.600 -0.012 0.000 0.931 434 K CA -0.731 55.558 56.287 0.002 0.000 0.849 434 K CB 2.251 34.769 32.500 0.030 0.000 1.347 434 K HN 0.611 nan 8.250 nan 0.000 0.425 435 R N 3.463 123.952 120.500 -0.018 0.000 2.347 435 R HA 0.228 4.568 4.340 0.000 0.000 0.304 435 R C -2.216 174.062 176.300 -0.036 0.000 1.072 435 R CA -1.403 54.676 56.100 -0.035 0.000 0.980 435 R CB 0.535 30.807 30.300 -0.046 0.000 0.986 435 R HN 0.367 nan 8.270 nan 0.000 0.448 436 P HA -0.118 nan 4.420 nan 0.000 0.263 436 P C -1.111 176.151 177.300 -0.063 0.000 1.175 436 P CA 0.715 63.792 63.100 -0.038 0.000 0.761 436 P CB 0.491 32.161 31.700 -0.050 0.000 0.794 437 E N 1.994 122.171 120.200 -0.039 0.000 2.183 437 E HA 0.518 4.868 4.350 0.000 0.000 0.271 437 E C -0.808 175.701 176.600 -0.152 0.000 0.919 437 E CA -0.730 55.587 56.400 -0.138 0.000 0.781 437 E CB 1.101 30.771 29.700 -0.049 0.000 1.140 437 E HN 0.220 nan 8.360 nan 0.000 0.402 438 L N 2.627 123.646 121.223 -0.340 0.000 2.362 438 L HA 0.475 4.815 4.340 0.000 0.000 0.271 438 L C -1.265 175.356 176.870 -0.415 0.000 1.002 438 L CA -0.600 54.114 54.840 -0.210 0.000 0.818 438 L CB 0.912 42.877 42.059 -0.156 0.000 1.298 438 L HN 0.485 nan 8.230 nan 0.000 0.420 439 Y N 1.254 121.553 120.300 -0.002 0.000 2.442 439 Y HA 0.596 5.146 4.550 0.000 0.000 0.344 439 Y C -0.222 175.661 175.900 -0.028 0.000 0.976 439 Y CA -0.770 57.321 58.100 -0.015 0.000 1.040 439 Y CB 2.021 40.489 38.460 0.014 0.000 1.228 439 Y HN 0.425 nan 8.280 nan 0.000 0.451 440 R N 3.971 124.516 120.500 0.074 0.000 2.310 440 R HA 0.647 4.987 4.340 0.000 0.000 0.324 440 R C -1.857 174.444 176.300 0.001 0.000 0.955 440 R CA -0.617 55.487 56.100 0.007 0.000 0.830 440 R CB 0.512 30.786 30.300 -0.043 0.000 1.154 440 R HN 0.725 nan 8.270 nan 0.000 0.458 441 I N 3.476 124.034 120.570 -0.019 0.000 2.412 441 I HA 0.304 4.474 4.170 0.000 0.000 0.296 441 I C 0.562 176.631 176.117 -0.081 0.000 0.987 441 I CA -0.272 61.004 61.300 -0.040 0.000 1.180 441 I CB 2.064 40.062 38.000 -0.003 0.000 1.340 441 I HN 0.664 nan 8.210 nan 0.000 0.455 442 T N 0.944 115.413 114.554 -0.141 0.000 2.927 442 T HA 0.357 4.707 4.350 0.000 0.000 0.286 442 T C 1.011 175.563 174.700 -0.247 0.000 1.040 442 T CA -0.525 61.451 62.100 -0.206 0.000 1.010 442 T CB 0.632 69.269 68.868 -0.384 0.000 1.177 442 T HN 0.579 nan 8.240 nan 0.000 0.546 443 Y N 0.472 120.754 120.300 -0.030 0.000 2.446 443 Y HA -0.070 4.480 4.550 0.000 0.000 0.287 443 Y C 1.430 177.282 175.900 -0.080 0.000 1.159 443 Y CA 1.350 59.467 58.100 0.028 0.000 1.297 443 Y CB -1.033 37.491 38.460 0.107 0.000 0.974 443 Y HN 0.665 nan 8.280 nan 0.000 0.557 444 D N -1.481 118.567 120.400 -0.587 0.000 2.398 444 D HA 0.234 4.874 4.640 0.000 0.000 0.210 444 D C 1.783 177.851 176.300 -0.388 0.000 1.094 444 D CA 0.393 53.931 54.000 -0.770 0.000 0.839 444 D CB 0.226 40.332 40.800 -1.157 0.000 0.963 444 D HN 0.461 nan 8.370 nan 0.000 0.506 445 G N -0.015 108.637 108.800 -0.247 0.000 2.213 445 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 445 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 445 G C 0.299 175.113 174.900 -0.145 0.000 0.992 445 G CA 0.083 45.099 45.100 -0.140 0.000 0.632 445 G HN 0.359 nan 8.290 nan 0.000 0.511 446 S N 0.486 116.058 115.700 -0.213 0.000 2.537 446 S HA 0.487 4.957 4.470 0.000 0.000 0.286 446 S C 0.204 174.732 174.600 -0.120 0.000 1.299 446 S CA 0.517 58.615 58.200 -0.170 0.000 1.067 446 S CB 1.190 64.259 63.200 -0.219 0.000 0.864 446 S HN 0.934 nan 8.310 nan 0.000 0.494 447 I N 2.520 123.048 120.570 -0.070 0.000 2.418 447 I HA 0.705 4.875 4.170 0.000 0.000 0.287 447 I C -0.404 175.713 176.117 0.000 0.000 1.008 447 I CA -0.698 60.590 61.300 -0.020 0.000 1.104 447 I CB 0.972 38.976 38.000 0.006 0.000 1.264 447 I HN 0.649 nan 8.210 nan 0.000 0.438 448 A N 5.675 128.495 122.820 0.000 0.000 2.337 448 A HA 0.627 4.947 4.320 0.000 0.000 0.331 448 A C -1.092 176.484 177.584 -0.013 0.000 1.137 448 A CA -0.541 51.482 52.037 -0.024 0.000 0.807 448 A CB 0.994 19.955 19.000 -0.066 0.000 1.250 448 A HN 0.757 nan 8.150 nan 0.000 0.468 449 D N 1.986 122.333 120.400 -0.088 0.000 2.408 449 D HA 0.217 4.857 4.640 0.000 0.000 0.261 449 D C -0.639 175.495 176.300 -0.277 0.000 1.190 449 D CA -0.234 53.612 54.000 -0.257 0.000 0.910 449 D CB 0.462 41.029 40.800 -0.390 0.000 1.097 449 D HN 0.535 nan 8.370 nan 0.000 0.522 450 E N 2.039 122.069 120.200 -0.283 0.000 2.374 450 E HA 0.210 4.560 4.350 0.000 0.000 0.260 450 E C -1.710 174.688 176.600 -0.337 0.000 1.101 450 E CA -1.609 54.609 56.400 -0.302 0.000 0.907 450 E CB 1.274 30.763 29.700 -0.352 0.000 1.014 450 E HN 0.294 nan 8.360 nan 0.000 0.427 451 P HA 0.137 nan 4.420 nan 0.000 0.251 451 P C 0.278 177.266 177.300 -0.521 0.000 1.198 451 P CA 0.733 63.565 63.100 -0.447 0.000 0.847 451 P CB 0.516 31.903 31.700 -0.521 0.000 1.082 452 H N -1.245 117.700 119.070 -0.208 0.000 2.373 452 H HA 0.345 4.901 4.556 0.000 0.000 0.290 452 H C 0.397 175.608 175.328 -0.195 0.000 0.989 452 H CA 0.276 56.237 56.048 -0.146 0.000 1.250 452 H CB 0.253 29.951 29.762 -0.108 0.000 1.477 452 H HN 0.055 nan 8.280 nan 0.000 0.551 453 F N -1.529 118.283 119.950 -0.231 0.000 2.685 453 F HA 0.703 5.230 4.527 0.000 0.000 0.315 453 F C -1.693 174.014 175.800 -0.154 0.000 1.126 453 F CA -1.424 56.435 58.000 -0.235 0.000 0.950 453 F CB 1.361 40.156 39.000 -0.341 0.000 1.360 453 F HN -0.294 nan 8.300 nan 0.000 0.469 454 V N 1.776 121.717 119.914 0.046 0.000 2.808 454 V HA 0.684 4.804 4.120 0.000 0.000 0.308 454 V C -1.206 174.938 176.094 0.083 0.000 1.099 454 V CA -0.753 61.541 62.300 -0.011 0.000 0.920 454 V CB 2.061 33.858 31.823 -0.043 0.000 1.014 454 V HN 0.811 nan 8.190 nan 0.000 0.425 455 V N 5.540 125.498 119.914 0.072 0.000 2.588 455 V HA 0.663 4.783 4.120 0.000 0.000 0.304 455 V C -0.353 175.756 176.094 0.025 0.000 1.042 455 V CA -0.423 61.917 62.300 0.066 0.000 0.877 455 V CB 1.858 33.738 31.823 0.095 0.000 0.996 455 V HN 0.884 nan 8.190 nan 0.000 0.425 456 M N 2.513 122.119 119.600 0.010 0.000 2.550 456 M HA 0.807 5.287 4.480 0.000 0.000 0.292 456 M C 0.262 176.558 176.300 -0.006 0.000 1.221 456 M CA -0.241 55.054 55.300 -0.009 0.000 0.873 456 M CB 2.443 35.015 32.600 -0.047 0.000 1.727 456 M HN 0.993 nan 8.290 nan 0.000 0.459 457 G N 0.765 109.568 108.800 0.004 0.000 2.785 457 G HA2 0.302 4.262 3.960 0.000 0.000 0.685 457 G HA3 0.302 4.262 3.960 0.000 0.000 0.685 457 G C 0.132 175.043 174.900 0.017 0.000 1.480 457 G CA -0.111 44.995 45.100 0.010 0.000 0.915 457 G HN 1.676 nan 8.290 nan 0.000 0.576 458 G N -0.494 108.319 108.800 0.022 0.000 2.575 458 G HA2 0.276 4.236 3.960 0.000 0.000 0.267 458 G HA3 0.276 4.236 3.960 0.000 0.000 0.267 458 G C 0.765 175.677 174.900 0.021 0.000 1.264 458 G CA 1.348 46.460 45.100 0.020 0.000 0.935 458 G HN 2.893 nan 8.290 nan 0.000 0.568 459 T N -2.305 112.259 114.554 0.018 0.000 2.747 459 T HA 0.555 4.905 4.350 0.000 0.000 0.301 459 T C 1.533 176.245 174.700 0.019 0.000 0.952 459 T CA 0.857 62.968 62.100 0.018 0.000 0.983 459 T CB 1.060 69.937 68.868 0.014 0.000 0.930 459 T HN 1.698 nan 8.240 nan 0.000 0.494 460 T N 0.909 115.477 114.554 0.024 0.000 2.937 460 T HA -0.001 4.349 4.350 0.000 0.000 0.260 460 T C 1.489 176.207 174.700 0.031 0.000 1.051 460 T CA 0.401 62.519 62.100 0.029 0.000 1.141 460 T CB -0.297 68.591 68.868 0.034 0.000 0.879 460 T HN 0.504 nan 8.240 nan 0.000 0.459 461 E N 2.578 122.795 120.200 0.027 0.000 2.049 461 E HA -0.037 4.313 4.350 0.000 0.000 0.198 461 E C -0.421 176.191 176.600 0.020 0.000 1.007 461 E CA 1.705 58.121 56.400 0.027 0.000 0.809 461 E CB -1.543 28.170 29.700 0.022 0.000 0.749 461 E HN 0.459 nan 8.360 nan 0.000 0.450 462 P HA -0.138 nan 4.420 nan 0.000 0.217 462 P C 1.000 178.297 177.300 -0.006 0.000 1.148 462 P CA 1.258 64.360 63.100 0.003 0.000 0.828 462 P CB 0.023 31.725 31.700 0.002 0.000 0.783 463 I N -1.541 119.027 120.570 -0.003 0.000 2.494 463 I HA -0.040 4.130 4.170 0.000 0.000 0.250 463 I C 2.332 178.430 176.117 -0.031 0.000 1.112 463 I CA 0.853 62.141 61.300 -0.019 0.000 1.438 463 I CB -0.889 37.107 38.000 -0.007 0.000 1.111 463 I HN -0.137 nan 8.210 nan 0.000 0.431 464 A N 1.743 124.579 122.820 0.026 0.000 1.908 464 A HA -0.213 4.107 4.320 0.000 0.000 0.218 464 A C 2.046 179.653 177.584 0.039 0.000 1.181 464 A CA 2.067 54.161 52.037 0.096 0.000 0.627 464 A CB -0.686 18.400 19.000 0.142 0.000 0.818 464 A HN 0.401 nan 8.150 nan 0.000 0.445 465 N N 0.600 119.311 118.700 0.019 0.000 2.106 465 N HA -0.080 4.660 4.740 0.000 0.000 0.188 465 N C 1.896 177.383 175.510 -0.038 0.000 1.029 465 N CA 1.653 54.706 53.050 0.005 0.000 0.848 465 N CB -0.800 37.691 38.487 0.008 0.000 1.007 465 N HN 0.452 nan 8.380 nan 0.000 0.423 466 A N 1.375 124.163 122.820 -0.055 0.000 1.927 466 A HA -0.137 4.183 4.320 0.000 0.000 0.220 466 A C 2.346 179.853 177.584 -0.128 0.000 1.185 466 A CA 1.233 53.226 52.037 -0.074 0.000 0.639 466 A CB -0.833 18.127 19.000 -0.066 0.000 0.820 466 A HN 0.240 nan 8.150 nan 0.000 0.451 467 L N -1.384 119.695 121.223 -0.239 0.000 2.044 467 L HA -0.152 4.188 4.340 0.000 0.000 0.205 467 L C 2.554 179.215 176.870 -0.348 0.000 1.075 467 L CA 1.573 56.148 54.840 -0.441 0.000 0.747 467 L CB -0.512 40.942 42.059 -1.009 0.000 0.903 467 L HN 0.336 nan 8.230 nan 0.000 0.435 468 K N 0.312 120.576 120.400 -0.227 0.000 2.077 468 K HA -0.283 4.037 4.320 0.000 0.000 0.213 468 K C 1.967 178.575 176.600 0.012 0.000 1.051 468 K CA 2.438 58.729 56.287 0.006 0.000 0.929 468 K CB -0.157 32.394 32.500 0.085 0.000 0.715 468 K HN 0.551 nan 8.250 nan 0.000 0.451 469 E N -0.237 119.951 120.200 -0.021 0.000 2.140 469 E HA -0.070 4.280 4.350 0.000 0.000 0.191 469 E C 1.457 178.045 176.600 -0.020 0.000 0.973 469 E CA 1.191 57.584 56.400 -0.012 0.000 0.829 469 E CB 0.053 29.744 29.700 -0.015 0.000 0.781 469 E HN 0.187 nan 8.360 nan 0.000 0.466 470 S N -0.373 115.306 115.700 -0.035 0.000 2.634 470 S HA 0.014 4.484 4.470 0.000 0.000 0.221 470 S C -0.057 174.536 174.600 -0.011 0.000 0.952 470 S CA -0.752 57.428 58.200 -0.034 0.000 0.930 470 S CB -0.469 62.703 63.200 -0.047 0.000 0.780 470 S HN 0.375 nan 8.310 nan 0.000 0.498 471 Y N 2.754 122.968 120.300 -0.144 0.000 2.425 471 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 471 Y C -0.112 175.734 175.900 -0.091 0.000 0.976 471 Y CA -1.586 56.429 58.100 -0.142 0.000 1.190 471 Y CB 0.292 38.633 38.460 -0.198 0.000 1.136 471 Y HN 0.282 nan 8.280 nan 0.000 0.517 472 A N 6.639 129.106 122.820 -0.588 0.000 2.249 472 A HA 0.385 4.705 4.320 0.000 0.000 0.314 472 A C -0.384 176.691 177.584 -0.848 0.000 1.290 472 A CA -0.820 50.873 52.037 -0.573 0.000 0.893 472 A CB -0.028 18.810 19.000 -0.270 0.000 1.165 472 A HN 0.841 nan 8.150 nan 0.000 0.530 473 E N 2.233 121.971 120.200 -0.769 0.000 2.360 473 E HA 0.266 4.616 4.350 0.000 0.000 0.269 473 E C -0.256 176.250 176.600 -0.155 0.000 1.022 473 E CA -0.133 56.015 56.400 -0.419 0.000 0.887 473 E CB 0.064 29.724 29.700 -0.067 0.000 0.990 473 E HN 0.639 nan 8.360 nan 0.000 0.426 474 N N 0.581 119.260 118.700 -0.036 0.000 2.869 474 N HA -0.187 4.553 4.740 0.000 0.000 0.249 474 N C -0.796 174.718 175.510 0.006 0.000 1.104 474 N CA 0.703 53.752 53.050 -0.002 0.000 0.760 474 N CB -1.353 37.124 38.487 -0.017 0.000 1.108 474 N HN 0.757 nan 8.380 nan 0.000 0.555 475 A N 0.166 122.991 122.820 0.007 0.000 2.492 475 A HA 0.462 4.782 4.320 0.000 0.000 0.236 475 A C 1.128 178.775 177.584 0.106 0.000 1.078 475 A CA 0.504 52.553 52.037 0.020 0.000 0.773 475 A CB 0.197 19.195 19.000 -0.004 0.000 1.023 475 A HN 0.686 nan 8.150 nan 0.000 0.504 476 S N 0.445 116.182 115.700 0.061 0.000 2.617 476 S HA 0.192 4.662 4.470 0.000 0.000 0.259 476 S C 1.148 175.775 174.600 0.046 0.000 1.301 476 S CA 0.251 58.504 58.200 0.087 0.000 0.984 476 S CB 0.269 63.489 63.200 0.033 0.000 0.954 476 S HN 1.267 nan 8.310 nan 0.000 0.572 477 L N 1.282 122.501 121.223 -0.006 0.000 1.976 477 L HA 0.010 4.350 4.340 0.000 0.000 0.209 477 L C 2.873 179.612 176.870 -0.219 0.000 1.071 477 L CA 2.783 57.441 54.840 -0.303 0.000 0.746 477 L CB -1.649 40.285 42.059 -0.209 0.000 0.890 477 L HN 1.047 nan 8.230 nan 0.000 0.432 478 T N -1.461 113.029 114.554 -0.108 0.000 2.849 478 T HA -0.174 4.176 4.350 0.000 0.000 0.270 478 T C 1.546 176.203 174.700 -0.071 0.000 1.066 478 T CA 1.682 63.733 62.100 -0.081 0.000 1.130 478 T CB -0.381 68.459 68.868 -0.046 0.000 0.864 478 T HN 0.469 nan 8.240 nan 0.000 0.481 479 D N 0.987 121.349 120.400 -0.063 0.000 2.085 479 D HA 0.071 4.711 4.640 0.000 0.000 0.199 479 D C 2.488 178.752 176.300 -0.059 0.000 0.981 479 D CA 1.435 55.404 54.000 -0.051 0.000 0.834 479 D CB -0.839 39.939 40.800 -0.037 0.000 0.992 479 D HN 0.500 nan 8.370 nan 0.000 0.457 480 A N 0.951 123.728 122.820 -0.071 0.000 1.986 480 A HA -0.176 4.144 4.320 0.000 0.000 0.220 480 A C 2.156 179.692 177.584 -0.081 0.000 1.171 480 A CA 1.143 53.146 52.037 -0.057 0.000 0.640 480 A CB -0.736 18.224 19.000 -0.066 0.000 0.811 480 A HN 0.240 nan 8.150 nan 0.000 0.451 481 L N -0.049 121.101 121.223 -0.121 0.000 2.046 481 L HA -0.165 4.175 4.340 0.000 0.000 0.208 481 L C 2.466 179.300 176.870 -0.061 0.000 1.077 481 L CA 1.978 56.759 54.840 -0.098 0.000 0.747 481 L CB -0.587 41.408 42.059 -0.106 0.000 0.896 481 L HN 0.368 nan 8.230 nan 0.000 0.432 482 R N -0.359 120.109 120.500 -0.054 0.000 2.070 482 R HA -0.114 4.226 4.340 0.000 0.000 0.233 482 R C 2.292 178.569 176.300 -0.038 0.000 1.137 482 R CA 1.931 58.007 56.100 -0.041 0.000 0.945 482 R CB -0.713 29.565 30.300 -0.037 0.000 0.845 482 R HN 0.404 nan 8.270 nan 0.000 0.430 483 I N 1.097 121.644 120.570 -0.038 0.000 2.185 483 I HA -0.340 3.830 4.170 0.000 0.000 0.246 483 I C 2.681 178.770 176.117 -0.046 0.000 1.088 483 I CA 1.607 62.886 61.300 -0.036 0.000 1.347 483 I CB -0.572 37.418 38.000 -0.016 0.000 1.041 483 I HN 0.224 nan 8.210 nan 0.000 0.415 484 A N 0.471 123.266 122.820 -0.042 0.000 1.854 484 A HA -0.097 4.223 4.320 0.000 0.000 0.214 484 A C 2.428 179.990 177.584 -0.036 0.000 1.192 484 A CA 1.468 53.478 52.037 -0.045 0.000 0.611 484 A CB -0.971 18.008 19.000 -0.035 0.000 0.832 484 A HN 0.203 nan 8.150 nan 0.000 0.442 485 V N 0.205 120.101 119.914 -0.030 0.000 2.392 485 V HA -0.276 3.844 4.120 0.000 0.000 0.249 485 V C 3.007 179.087 176.094 -0.024 0.000 1.059 485 V CA 1.914 64.200 62.300 -0.022 0.000 1.051 485 V CB -1.305 30.506 31.823 -0.021 0.000 0.658 485 V HN 0.627 nan 8.190 nan 0.000 0.455 486 A N 0.286 123.088 122.820 -0.031 0.000 1.835 486 A HA -0.157 4.163 4.320 0.000 0.000 0.215 486 A C 2.475 180.037 177.584 -0.036 0.000 1.199 486 A CA 2.226 54.244 52.037 -0.031 0.000 0.615 486 A CB -1.097 17.882 19.000 -0.035 0.000 0.838 486 A HN 0.597 nan 8.150 nan 0.000 0.444 487 A N -0.692 122.098 122.820 -0.050 0.000 2.032 487 A HA -0.097 4.223 4.320 0.000 0.000 0.221 487 A C 2.144 179.704 177.584 -0.039 0.000 1.165 487 A CA 1.586 53.587 52.037 -0.060 0.000 0.645 487 A CB -0.589 18.350 19.000 -0.101 0.000 0.807 487 A HN 0.503 nan 8.150 nan 0.000 0.453 488 L N -1.193 120.012 121.223 -0.029 0.000 2.217 488 L HA -0.143 4.197 4.340 0.000 0.000 0.211 488 L C 2.785 179.649 176.870 -0.011 0.000 1.107 488 L CA 0.869 55.700 54.840 -0.015 0.000 0.783 488 L CB -0.428 41.626 42.059 -0.008 0.000 0.919 488 L HN 0.442 nan 8.230 nan 0.000 0.442 489 R N 0.342 120.834 120.500 -0.014 0.000 2.091 489 R HA -0.106 4.234 4.340 0.000 0.000 0.238 489 R C 1.363 177.657 176.300 -0.009 0.000 1.136 489 R CA 0.852 56.946 56.100 -0.010 0.000 0.959 489 R CB -0.647 29.646 30.300 -0.013 0.000 0.856 489 R HN 0.300 nan 8.270 nan 0.000 0.437 506 A N 0.294 123.117 122.820 0.007 0.000 2.470 506 A HA 0.631 4.951 4.320 0.000 0.000 0.251 506 A C 1.429 179.019 177.584 0.011 0.000 1.245 506 A CA 0.912 52.954 52.037 0.009 0.000 0.932 506 A CB 0.204 19.208 19.000 0.007 0.000 1.037 506 A HN 0.587 nan 8.150 nan 0.000 0.522 507 S N 0.164 115.871 115.700 0.011 0.000 2.614 507 S HA 0.425 4.895 4.470 0.000 0.000 0.230 507 S C 0.018 174.629 174.600 0.019 0.000 0.952 507 S CA -0.045 58.163 58.200 0.013 0.000 0.949 507 S CB -0.314 62.892 63.200 0.010 0.000 0.786 507 S HN 0.443 nan 8.310 nan 0.000 0.478 508 L N 1.491 122.726 121.223 0.021 0.000 2.362 508 L HA 0.531 4.871 4.340 0.000 0.000 0.271 508 L C -0.213 176.680 176.870 0.038 0.000 1.002 508 L CA -0.455 54.402 54.840 0.027 0.000 0.818 508 L CB 2.236 44.307 42.059 0.020 0.000 1.298 508 L HN 0.094 nan 8.230 nan 0.000 0.420 509 E N 2.229 122.460 120.200 0.052 0.000 2.145 509 E HA 0.553 4.903 4.350 0.000 0.000 0.270 509 E C -1.678 174.967 176.600 0.075 0.000 0.906 509 E CA -0.519 55.922 56.400 0.069 0.000 0.761 509 E CB 1.942 31.696 29.700 0.088 0.000 1.116 509 E HN 0.278 nan 8.360 nan 0.000 0.408 510 V N 2.472 122.424 119.914 0.063 0.000 2.735 510 V HA 0.889 5.009 4.120 0.000 0.000 0.310 510 V C -0.560 175.558 176.094 0.040 0.000 1.061 510 V CA -0.564 61.772 62.300 0.059 0.000 0.913 510 V CB 1.638 33.474 31.823 0.022 0.000 1.005 510 V HN 0.818 nan 8.190 nan 0.000 0.428 511 A N 3.087 125.941 122.820 0.056 0.000 2.612 511 A HA 0.958 5.278 4.320 0.000 0.000 0.293 511 A C -1.175 176.423 177.584 0.024 0.000 1.075 511 A CA -0.347 51.646 52.037 -0.074 0.000 0.680 511 A CB 2.138 21.009 19.000 -0.215 0.000 1.279 511 A HN 1.763 nan 8.150 nan 0.000 0.411 512 V N -1.408 118.445 119.914 -0.102 0.000 3.007 512 V HA 0.849 4.969 4.120 0.000 0.000 0.311 512 V C -1.290 174.841 176.094 0.063 0.000 1.120 512 V CA -0.939 61.399 62.300 0.062 0.000 0.980 512 V CB 1.710 33.584 31.823 0.085 0.000 1.033 512 V HN 0.894 nan 8.190 nan 0.000 0.429 513 L N 2.876 124.221 121.223 0.203 0.000 2.259 513 L HA 0.583 4.923 4.340 0.000 0.000 0.288 513 L C -0.343 176.612 176.870 0.141 0.000 1.051 513 L CA 0.312 55.284 54.840 0.220 0.000 0.824 513 L CB 0.313 42.535 42.059 0.271 0.000 1.206 513 L HN 0.909 nan 8.230 nan 0.000 0.429 514 D N 3.021 123.492 120.400 0.118 0.000 2.347 514 D HA 0.346 4.986 4.640 0.000 0.000 0.235 514 D C 0.891 177.236 176.300 0.076 0.000 1.149 514 D CA 0.050 54.107 54.000 0.095 0.000 0.850 514 D CB 1.671 42.531 40.800 0.099 0.000 1.061 514 D HN 0.593 nan 8.370 nan 0.000 0.487 515 A N 4.309 127.142 122.820 0.021 0.000 2.168 515 A HA -0.110 4.210 4.320 0.000 0.000 0.215 515 A C 1.725 179.339 177.584 0.049 0.000 1.152 515 A CA 0.595 52.641 52.037 0.014 0.000 0.716 515 A CB -0.135 18.832 19.000 -0.054 0.000 0.794 515 A HN 0.562 nan 8.150 nan 0.000 0.465 516 N N -0.139 118.604 118.700 0.071 0.000 2.422 516 N HA 0.005 4.745 4.740 0.000 0.000 0.181 516 N C 0.201 175.881 175.510 0.285 0.000 1.080 516 N CA 0.216 53.339 53.050 0.122 0.000 0.893 516 N CB 0.080 38.616 38.487 0.081 0.000 0.973 516 N HN 0.317 nan 8.380 nan 0.000 0.456 517 R N 1.101 121.733 120.500 0.219 0.000 2.490 517 R HA 0.145 4.485 4.340 0.000 0.000 0.280 517 R C -1.423 175.002 176.300 0.210 0.000 1.077 517 R CA -1.372 54.833 56.100 0.176 0.000 1.065 517 R CB 0.304 30.674 30.300 0.116 0.000 1.003 517 R HN 0.005 nan 8.270 nan 0.000 0.470 518 P HA -0.039 nan 4.420 nan 0.000 0.216 518 P C 0.838 178.129 177.300 -0.014 0.000 1.153 518 P CA 1.273 64.231 63.100 -0.236 0.000 0.844 518 P CB 0.426 31.923 31.700 -0.338 0.000 0.787 519 R N -1.908 118.601 120.500 0.016 0.000 3.007 519 R HA 0.231 4.571 4.340 0.000 0.000 0.162 519 R C 0.334 176.666 176.300 0.055 0.000 1.083 519 R CA -0.190 55.938 56.100 0.047 0.000 1.093 519 R CB 0.539 30.847 30.300 0.014 0.000 1.305 519 R HN -0.160 nan 8.270 nan 0.000 0.511 520 R N 1.423 121.950 120.500 0.045 0.000 2.291 520 R HA 0.193 4.533 4.340 0.000 0.000 0.333 520 R C 0.287 176.656 176.300 0.116 0.000 1.082 520 R CA 0.272 56.413 56.100 0.068 0.000 0.948 520 R CB 1.451 31.787 30.300 0.060 0.000 1.009 520 R HN 0.396 nan 8.270 nan 0.000 0.460 521 A N 4.499 127.404 122.820 0.142 0.000 2.016 521 A HA -0.063 4.257 4.320 0.000 0.000 0.217 521 A C 0.673 178.382 177.584 0.208 0.000 1.162 521 A CA 0.254 52.386 52.037 0.158 0.000 0.662 521 A CB -0.008 19.078 19.000 0.143 0.000 0.812 521 A HN 0.620 nan 8.150 nan 0.000 0.450 522 F N 1.059 121.072 119.950 0.105 0.000 2.529 522 F HA 0.432 4.959 4.527 -0.000 0.000 0.365 522 F C 0.733 176.596 175.800 0.106 0.000 1.102 522 F CA 0.165 58.240 58.000 0.125 0.000 1.271 522 F CB 0.384 39.448 39.000 0.107 0.000 1.120 522 F HN 0.115 nan 8.300 nan 0.000 0.579 523 R N 6.508 126.738 120.500 -0.451 0.000 2.508 523 R HA 0.309 4.649 4.340 0.000 0.000 0.283 523 R C -1.127 174.945 176.300 -0.380 0.000 1.120 523 R CA -0.759 55.200 56.100 -0.235 0.000 0.958 523 R CB 1.363 31.621 30.300 -0.069 0.000 1.215 523 R HN 0.793 nan 8.270 nan 0.000 0.427 524 R N 3.730 124.112 120.500 -0.197 0.000 2.528 524 R HA 0.474 4.814 4.340 0.000 0.000 0.271 524 R C -0.014 176.257 176.300 -0.048 0.000 1.056 524 R CA -0.537 55.495 56.100 -0.113 0.000 1.117 524 R CB 0.939 31.263 30.300 0.039 0.000 1.085 524 R HN 0.410 nan 8.270 nan 0.000 0.530 525 I N 0.992 121.546 120.570 -0.027 0.000 2.382 525 I HA 0.170 4.340 4.170 0.000 0.000 0.286 525 I C 0.236 176.357 176.117 0.006 0.000 1.002 525 I CA -0.439 60.853 61.300 -0.012 0.000 1.135 525 I CB 2.068 40.055 38.000 -0.022 0.000 1.288 525 I HN 0.478 nan 8.210 nan 0.000 0.448 526 T N 4.044 118.604 114.554 0.010 0.000 2.828 526 T HA 0.140 4.490 4.350 0.000 0.000 0.290 526 T C 1.372 176.078 174.700 0.010 0.000 1.019 526 T CA 0.201 62.310 62.100 0.015 0.000 1.031 526 T CB 1.515 70.393 68.868 0.017 0.000 1.001 526 T HN 0.860 nan 8.240 nan 0.000 0.531 527 G N 0.963 109.770 108.800 0.011 0.000 2.418 527 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 527 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 527 G C 1.896 176.799 174.900 0.004 0.000 1.158 527 G CA 1.101 46.205 45.100 0.007 0.000 0.771 527 G HN 0.746 nan 8.290 nan 0.000 0.545 528 S N 1.370 117.073 115.700 0.006 0.000 2.356 528 S HA 0.107 4.577 4.470 0.000 0.000 0.223 528 S C 2.626 177.227 174.600 0.002 0.000 1.032 528 S CA 1.612 59.814 58.200 0.004 0.000 1.005 528 S CB -0.604 62.600 63.200 0.006 0.000 0.867 528 S HN 0.593 nan 8.310 nan 0.000 0.449 529 A N 1.689 124.511 122.820 0.003 0.000 1.898 529 A HA 0.156 4.476 4.320 0.000 0.000 0.216 529 A C 2.249 179.830 177.584 -0.004 0.000 1.181 529 A CA 1.430 53.468 52.037 0.001 0.000 0.620 529 A CB -0.866 18.136 19.000 0.003 0.000 0.819 529 A HN 0.509 nan 8.150 nan 0.000 0.442 530 L N -0.467 120.754 121.223 -0.004 0.000 2.046 530 L HA -0.156 4.184 4.340 0.000 0.000 0.208 530 L C 2.440 179.304 176.870 -0.010 0.000 1.077 530 L CA 2.624 57.459 54.840 -0.008 0.000 0.747 530 L CB -0.697 41.359 42.059 -0.004 0.000 0.896 530 L HN 0.474 nan 8.230 nan 0.000 0.432 531 Q N -0.101 119.696 119.800 -0.005 0.000 2.050 531 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 531 Q C 2.198 178.193 176.000 -0.008 0.000 0.980 531 Q CA 2.101 57.901 55.803 -0.006 0.000 0.840 531 Q CB -0.523 28.213 28.738 -0.003 0.000 0.898 531 Q HN 0.596 nan 8.270 nan 0.000 0.424 532 A N -0.128 122.688 122.820 -0.007 0.000 2.032 532 A HA -0.191 4.129 4.320 0.000 0.000 0.221 532 A C 2.058 179.635 177.584 -0.012 0.000 1.165 532 A CA 1.504 53.537 52.037 -0.007 0.000 0.645 532 A CB -0.682 18.315 19.000 -0.005 0.000 0.807 532 A HN 0.482 nan 8.150 nan 0.000 0.453 533 L N -1.108 120.105 121.223 -0.016 0.000 2.127 533 L HA 0.071 4.411 4.340 0.000 0.000 0.203 533 L C 0.804 177.659 176.870 -0.026 0.000 1.080 533 L CA -0.013 54.813 54.840 -0.024 0.000 0.768 533 L CB -0.172 41.867 42.059 -0.032 0.000 0.924 533 L HN 0.248 nan 8.230 nan 0.000 0.444 534 L N 0.000 121.209 121.223 -0.023 0.000 2.949 534 L HA 0.000 4.340 4.340 0.000 0.000 0.249 534 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 534 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502