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 9gaf_1_C DATA FIRST_RESID 301 DATA SEQUENCE TTNKPIVLST FNFGLHANVE AWKVLSKGGK ALDAVEKGVR LVEDDPTERS DATA SEQUENCE VGYGGRPDRD GRVTLDACIM DENYNIGSVA CMEHIKNPIS VARAVMEKTP DATA SEQUENCE HVMLVGDGAL EFALSQGFKK ENLLTAESEK EWKEWLKXXX YKPIVNIENH DATA SEQUENCE DTIGMIALDA QGNLSGACTT SGMAYKMHGR VGDSPIIGAG LFVDNEIGAA DATA SEQUENCE TATGHGEEVI RTVGTHLVVE LMNQGRTPQQ ACKEAVERIV KIVNRRGKNL DATA SEQUENCE KDIQVGFIAL NKKGEYGAYC IQDGFNFAVH DQKGNRLETP GFALK 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.720 174.700 0.034 0.000 1.109 301 T CA 0.000 62.117 62.100 0.029 0.000 1.349 301 T CB 0.000 68.885 68.868 0.028 0.000 0.612 302 T N 3.032 117.611 114.554 0.040 0.000 2.848 302 T HA 0.455 4.806 4.350 0.002 0.000 0.285 302 T C -0.139 174.600 174.700 0.065 0.000 0.995 302 T CA -0.713 61.416 62.100 0.048 0.000 0.970 302 T CB 1.253 70.145 68.868 0.040 0.000 0.976 302 T HN 0.466 nan 8.240 nan 0.000 0.441 303 N N 4.084 122.835 118.700 0.085 0.000 2.555 303 N HA 0.204 4.945 4.740 0.002 0.000 0.244 303 N C -0.604 174.978 175.510 0.120 0.000 1.114 303 N CA -0.382 52.735 53.050 0.111 0.000 0.963 303 N CB -0.170 38.402 38.487 0.143 0.000 1.276 303 N HN 0.676 nan 8.380 nan 0.000 0.510 304 K N 1.735 122.201 120.400 0.111 0.000 2.502 304 K HA 0.642 4.963 4.320 0.002 0.000 0.257 304 K C -3.057 173.609 176.600 0.111 0.000 0.938 304 K CA -1.634 54.717 56.287 0.107 0.000 0.819 304 K CB 1.740 34.277 32.500 0.062 0.000 1.333 304 K HN 0.037 nan 8.250 nan 0.000 0.434 305 P HA 0.275 nan 4.420 nan 0.000 0.274 305 P C -0.794 176.700 177.300 0.323 0.000 1.237 305 P CA -0.400 62.770 63.100 0.117 0.000 0.793 305 P CB 0.766 32.413 31.700 -0.088 0.000 0.977 306 I N 0.423 121.148 120.570 0.259 0.000 2.775 306 I HA 0.506 4.677 4.170 0.002 0.000 0.295 306 I C -1.782 174.438 176.117 0.171 0.000 1.287 306 I CA -1.088 60.356 61.300 0.241 0.000 1.029 306 I CB 2.348 40.437 38.000 0.147 0.000 1.282 306 I HN 0.172 nan 8.210 nan 0.000 0.426 307 V N 7.622 127.621 119.914 0.142 0.000 2.760 307 V HA 0.625 4.747 4.120 0.002 0.000 0.309 307 V C -1.641 174.477 176.094 0.040 0.000 1.077 307 V CA -0.452 61.908 62.300 0.100 0.000 0.910 307 V CB 2.169 34.081 31.823 0.148 0.000 1.008 307 V HN 0.592 nan 8.190 nan 0.000 0.424 308 L N 5.716 126.961 121.223 0.037 0.000 2.362 308 L HA 0.848 5.189 4.340 0.002 0.000 0.271 308 L C -0.273 176.644 176.870 0.080 0.000 1.002 308 L CA -0.387 54.485 54.840 0.054 0.000 0.818 308 L CB 2.070 44.148 42.059 0.031 0.000 1.298 308 L HN 0.883 nan 8.230 nan 0.000 0.420 309 S N -0.499 115.267 115.700 0.111 0.000 2.607 309 S HA 0.671 5.142 4.470 0.002 0.000 0.273 309 S C -0.428 174.260 174.600 0.145 0.000 1.148 309 S CA -0.750 57.517 58.200 0.112 0.000 0.833 309 S CB 1.979 65.226 63.200 0.079 0.000 1.130 309 S HN 0.643 nan 8.310 nan 0.000 0.470 310 T N -0.384 114.280 114.554 0.182 0.000 2.909 310 T HA 0.706 5.057 4.350 0.002 0.000 0.289 310 T C -0.259 174.547 174.700 0.176 0.000 1.005 310 T CA -0.298 61.867 62.100 0.109 0.000 1.084 310 T CB -0.561 68.390 68.868 0.139 0.000 0.975 310 T HN 0.977 nan 8.240 nan 0.000 0.509 311 F N 0.221 120.072 119.950 -0.165 0.000 2.183 311 F HA -0.245 4.282 4.527 0.001 0.000 0.318 311 F C 1.524 177.038 175.800 -0.477 0.000 0.454 311 F CA 0.164 57.846 58.000 -0.530 0.000 0.912 311 F CB -1.092 37.338 39.000 -0.950 0.000 4.135 311 F HN 0.810 nan 8.300 nan 0.000 0.137 312 N N -0.053 118.387 118.700 -0.435 0.000 2.223 312 N HA -0.163 4.578 4.740 0.002 0.000 0.185 312 N C 1.464 176.909 175.510 -0.107 0.000 1.016 312 N CA 1.356 54.271 53.050 -0.225 0.000 0.863 312 N CB -0.257 38.158 38.487 -0.119 0.000 0.983 312 N HN 0.485 nan 8.380 nan 0.000 0.429 313 F N 0.686 120.475 119.950 -0.268 0.000 2.641 313 F HA 0.283 4.812 4.527 0.003 0.000 0.298 313 F C 1.918 177.351 175.800 -0.611 0.000 1.146 313 F CA -0.294 57.385 58.000 -0.535 0.000 1.464 313 F CB -1.583 37.363 39.000 -0.091 0.000 1.101 313 F HN -0.220 nan 8.300 nan 0.000 0.585 314 G N 1.471 110.345 108.800 0.123 0.000 2.448 314 G HA2 -0.160 3.802 3.960 0.002 0.000 0.219 314 G HA3 -0.160 3.802 3.960 0.002 0.000 0.219 314 G C 1.792 176.629 174.900 -0.105 0.000 1.127 314 G CA 0.752 45.859 45.100 0.012 0.000 0.766 314 G HN 0.467 nan 8.290 nan 0.000 0.552 315 L N 0.444 121.569 121.223 -0.164 0.000 2.017 315 L HA -0.099 4.242 4.340 0.002 0.000 0.208 315 L C 2.964 179.852 176.870 0.030 0.000 1.073 315 L CA 1.376 56.182 54.840 -0.056 0.000 0.745 315 L CB -0.490 41.586 42.059 0.028 0.000 0.894 315 L HN 0.349 nan 8.230 nan 0.000 0.432 316 H N -0.521 118.583 119.070 0.057 0.000 2.357 316 H HA 0.006 4.563 4.556 0.002 0.000 0.301 316 H C 2.279 177.637 175.328 0.050 0.000 1.082 316 H CA 1.112 57.192 56.048 0.053 0.000 1.342 316 H CB -0.906 28.890 29.762 0.057 0.000 1.389 316 H HN 0.332 nan 8.280 nan 0.000 0.511 317 A N 1.921 124.730 122.820 -0.018 0.000 1.940 317 A HA -0.232 4.090 4.320 0.002 0.000 0.219 317 A C 2.208 179.818 177.584 0.044 0.000 1.176 317 A CA 1.763 53.792 52.037 -0.013 0.000 0.631 317 A CB -0.476 18.459 19.000 -0.108 0.000 0.814 317 A HN 0.341 nan 8.150 nan 0.000 0.446 318 N N 0.031 118.767 118.700 0.060 0.000 2.166 318 N HA -0.103 4.639 4.740 0.002 0.000 0.186 318 N C 1.600 177.231 175.510 0.201 0.000 1.019 318 N CA 1.422 54.546 53.050 0.124 0.000 0.856 318 N CB -0.545 38.015 38.487 0.123 0.000 0.993 318 N HN 0.268 nan 8.380 nan 0.000 0.426 319 V N 1.647 121.678 119.914 0.195 0.000 2.343 319 V HA -0.176 3.945 4.120 0.002 0.000 0.247 319 V C 2.135 178.338 176.094 0.182 0.000 1.051 319 V CA 1.489 63.921 62.300 0.221 0.000 1.036 319 V CB -0.363 31.561 31.823 0.169 0.000 0.654 319 V HN 0.246 nan 8.190 nan 0.000 0.451 320 E N 0.483 120.760 120.200 0.127 0.000 2.077 320 E HA -0.167 4.184 4.350 0.002 0.000 0.193 320 E C 2.352 179.000 176.600 0.079 0.000 0.989 320 E CA 1.546 57.999 56.400 0.089 0.000 0.800 320 E CB -0.630 29.107 29.700 0.062 0.000 0.746 320 E HN 0.579 nan 8.360 nan 0.000 0.452 321 A N 0.952 123.826 122.820 0.090 0.000 1.969 321 A HA -0.155 4.166 4.320 0.002 0.000 0.218 321 A C 2.014 179.645 177.584 0.078 0.000 1.169 321 A CA 0.928 53.008 52.037 0.072 0.000 0.635 321 A CB -1.016 18.035 19.000 0.086 0.000 0.810 321 A HN 0.461 nan 8.150 nan 0.000 0.445 322 W N 0.846 122.073 121.300 -0.121 0.000 2.467 322 W HA -0.102 4.561 4.660 0.004 0.000 0.275 322 W C 1.635 178.076 176.519 -0.130 0.000 1.239 322 W CA 1.421 58.629 57.345 -0.229 0.000 1.266 322 W CB -0.012 29.165 29.460 -0.472 0.000 1.112 322 W HN 0.343 nan 8.180 nan 0.000 0.576 323 K N -0.201 120.205 120.400 0.011 0.000 2.147 323 K HA -0.183 4.138 4.320 0.002 0.000 0.205 323 K C 1.712 178.233 176.600 -0.133 0.000 1.049 323 K CA 1.606 57.862 56.287 -0.052 0.000 0.936 323 K CB -0.339 32.167 32.500 0.011 0.000 0.722 323 K HN 0.025 nan 8.250 nan 0.000 0.446 324 V N 1.290 121.128 119.914 -0.127 0.000 2.302 324 V HA -0.178 3.944 4.120 0.002 0.000 0.243 324 V C 2.119 178.068 176.094 -0.241 0.000 1.036 324 V CA 1.388 63.603 62.300 -0.141 0.000 1.020 324 V CB -0.368 31.402 31.823 -0.087 0.000 0.657 324 V HN 0.231 nan 8.190 nan 0.000 0.453 325 L N 1.173 122.199 121.223 -0.329 0.000 2.131 325 L HA -0.142 4.199 4.340 0.002 0.000 0.210 325 L C 2.568 179.026 176.870 -0.687 0.000 1.092 325 L CA 1.780 56.344 54.840 -0.460 0.000 0.759 325 L CB -0.690 41.085 42.059 -0.474 0.000 0.903 325 L HN 0.539 nan 8.230 nan 0.000 0.435 326 S N -1.211 113.927 115.700 -0.936 0.000 2.515 326 S HA -0.036 4.435 4.470 0.002 0.000 0.231 326 S C 1.451 175.813 174.600 -0.397 0.000 0.987 326 S CA 0.398 58.094 58.200 -0.841 0.000 0.936 326 S CB -0.084 62.607 63.200 -0.847 0.000 0.766 326 S HN 0.321 nan 8.310 nan 0.000 0.528 327 K N 0.762 120.982 120.400 -0.300 0.000 2.440 327 K HA 0.326 4.648 4.320 0.002 0.000 0.206 327 K C 1.134 177.645 176.600 -0.150 0.000 1.025 327 K CA 0.434 56.614 56.287 -0.179 0.000 1.135 327 K CB 0.232 32.649 32.500 -0.137 0.000 0.856 327 K HN 0.500 nan 8.250 nan 0.000 0.502 328 G N 1.330 110.023 108.800 -0.178 0.000 2.162 328 G HA2 -0.266 3.696 3.960 0.002 0.000 0.260 328 G HA3 -0.266 3.696 3.960 0.002 0.000 0.260 328 G C 0.580 175.411 174.900 -0.114 0.000 0.976 328 G CA 0.090 45.112 45.100 -0.131 0.000 0.655 328 G HN 0.522 nan 8.290 nan 0.000 0.533 329 G N -0.336 108.387 108.800 -0.129 0.000 2.699 329 G HA2 0.439 4.400 3.960 0.002 0.000 0.246 329 G HA3 0.439 4.400 3.960 0.002 0.000 0.246 329 G C 0.321 175.169 174.900 -0.085 0.000 1.219 329 G CA -0.025 45.017 45.100 -0.098 0.000 0.866 329 G HN 0.532 nan 8.290 nan 0.000 0.572 330 K N 0.295 120.658 120.400 -0.061 0.000 2.237 330 K HA 0.356 4.678 4.320 0.002 0.000 0.270 330 K C 1.367 177.939 176.600 -0.048 0.000 1.015 330 K CA 0.059 56.316 56.287 -0.049 0.000 0.949 330 K CB 1.454 33.932 32.500 -0.036 0.000 0.976 330 K HN 0.409 nan 8.250 nan 0.000 0.472 331 A N 2.903 125.697 122.820 -0.043 0.000 1.940 331 A HA -0.188 4.133 4.320 0.002 0.000 0.219 331 A C 1.956 179.525 177.584 -0.026 0.000 1.176 331 A CA 1.412 53.429 52.037 -0.033 0.000 0.631 331 A CB -0.417 18.565 19.000 -0.031 0.000 0.814 331 A HN 0.708 nan 8.150 nan 0.000 0.446 332 L N 0.055 121.262 121.223 -0.026 0.000 2.046 332 L HA -0.174 4.167 4.340 0.002 0.000 0.208 332 L C 1.713 178.578 176.870 -0.009 0.000 1.077 332 L CA 2.454 57.284 54.840 -0.017 0.000 0.747 332 L CB -0.571 41.478 42.059 -0.016 0.000 0.896 332 L HN 0.364 nan 8.230 nan 0.000 0.432 333 D N -0.415 119.977 120.400 -0.014 0.000 2.117 333 D HA -0.119 4.523 4.640 0.002 0.000 0.198 333 D C 2.151 178.444 176.300 -0.011 0.000 0.982 333 D CA 1.382 55.375 54.000 -0.011 0.000 0.828 333 D CB -0.030 40.758 40.800 -0.021 0.000 0.967 333 D HN 0.490 nan 8.370 nan 0.000 0.464 334 A N 1.125 123.933 122.820 -0.020 0.000 1.877 334 A HA -0.163 4.158 4.320 0.002 0.000 0.216 334 A C 2.513 180.100 177.584 0.006 0.000 1.186 334 A CA 2.223 54.252 52.037 -0.013 0.000 0.620 334 A CB -0.877 18.108 19.000 -0.024 0.000 0.822 334 A HN 0.238 nan 8.150 nan 0.000 0.443 335 V N -1.945 117.973 119.914 0.006 0.000 2.667 335 V HA -0.157 3.964 4.120 0.002 0.000 0.252 335 V C 2.093 178.195 176.094 0.012 0.000 1.065 335 V CA 2.260 64.567 62.300 0.013 0.000 1.083 335 V CB -0.801 31.028 31.823 0.010 0.000 0.692 335 V HN 0.676 nan 8.190 nan 0.000 0.468 336 E N 0.687 120.894 120.200 0.012 0.000 2.047 336 E HA -0.247 4.104 4.350 0.002 0.000 0.191 336 E C 2.143 178.754 176.600 0.018 0.000 0.987 336 E CA 1.246 57.658 56.400 0.019 0.000 0.799 336 E CB -0.025 29.691 29.700 0.026 0.000 0.752 336 E HN 0.470 nan 8.360 nan 0.000 0.449 337 K N 0.225 120.634 120.400 0.015 0.000 2.097 337 K HA -0.055 4.266 4.320 0.002 0.000 0.206 337 K C 1.854 178.463 176.600 0.015 0.000 1.049 337 K CA 1.234 57.531 56.287 0.015 0.000 0.933 337 K CB -0.930 31.577 32.500 0.011 0.000 0.717 337 K HN 0.300 nan 8.250 nan 0.000 0.442 338 G N 0.263 109.071 108.800 0.014 0.000 2.421 338 G HA2 -0.200 3.761 3.960 0.002 0.000 0.216 338 G HA3 -0.200 3.761 3.960 0.002 0.000 0.216 338 G C 1.521 176.408 174.900 -0.022 0.000 1.171 338 G CA 1.266 46.371 45.100 0.009 0.000 0.775 338 G HN 0.263 nan 8.290 nan 0.000 0.543 339 V N -1.381 118.519 119.914 -0.023 0.000 2.719 339 V HA 0.130 4.251 4.120 0.002 0.000 0.252 339 V C 2.487 178.556 176.094 -0.041 0.000 1.065 339 V CA 1.444 63.712 62.300 -0.053 0.000 1.086 339 V CB -0.532 31.273 31.823 -0.030 0.000 0.700 339 V HN 0.270 nan 8.190 nan 0.000 0.467 340 R N -0.082 120.414 120.500 -0.007 0.000 2.127 340 R HA -0.064 4.277 4.340 0.002 0.000 0.238 340 R C 2.235 178.540 176.300 0.009 0.000 1.134 340 R CA 1.758 57.864 56.100 0.010 0.000 0.975 340 R CB -0.607 29.710 30.300 0.027 0.000 0.865 340 R HN 0.534 nan 8.270 nan 0.000 0.447 341 L N 0.446 121.669 121.223 0.000 0.000 2.079 341 L HA -0.171 4.170 4.340 0.002 0.000 0.210 341 L C 1.936 178.806 176.870 0.001 0.000 1.081 341 L CA 1.604 56.453 54.840 0.014 0.000 0.752 341 L CB -0.070 42.003 42.059 0.023 0.000 0.896 341 L HN -0.078 nan 8.230 nan 0.000 0.433 342 V N -0.817 119.055 119.914 -0.069 0.000 2.535 342 V HA -0.155 3.966 4.120 0.002 0.000 0.246 342 V C 2.354 178.424 176.094 -0.041 0.000 1.045 342 V CA 1.469 63.695 62.300 -0.124 0.000 1.058 342 V CB -0.515 31.070 31.823 -0.398 0.000 0.689 342 V HN 0.445 nan 8.190 nan 0.000 0.461 343 E N 0.305 120.494 120.200 -0.018 0.000 2.130 343 E HA -0.268 4.083 4.350 0.002 0.000 0.196 343 E C 1.757 178.417 176.600 0.101 0.000 0.998 343 E CA 1.580 58.002 56.400 0.037 0.000 0.806 343 E CB -0.170 29.549 29.700 0.032 0.000 0.738 343 E HN 0.568 nan 8.360 nan 0.000 0.459 344 D N 0.680 121.135 120.400 0.091 0.000 2.269 344 D HA -0.081 4.560 4.640 0.002 0.000 0.208 344 D C 0.262 176.687 176.300 0.207 0.000 0.963 344 D CA 0.738 54.820 54.000 0.137 0.000 0.864 344 D CB -0.168 40.683 40.800 0.085 0.000 0.936 344 D HN 0.050 nan 8.370 nan 0.000 0.505 345 D N 0.407 120.888 120.400 0.136 0.000 2.313 345 D HA 0.060 4.701 4.640 0.002 0.000 0.239 345 D C -1.645 174.675 176.300 0.034 0.000 1.142 345 D CA -2.150 51.914 54.000 0.106 0.000 0.847 345 D CB 1.714 42.564 40.800 0.083 0.000 1.082 345 D HN -0.039 nan 8.370 nan 0.000 0.480 346 P HA -0.102 nan 4.420 nan 0.000 0.230 346 P C 0.963 178.151 177.300 -0.188 0.000 1.158 346 P CA 0.854 63.727 63.100 -0.379 0.000 0.769 346 P CB 0.027 31.309 31.700 -0.697 0.000 0.807 347 T N -3.730 110.781 114.554 -0.072 0.000 3.100 347 T HA 0.022 4.373 4.350 0.002 0.000 0.253 347 T C 0.699 175.401 174.700 0.003 0.000 1.118 347 T CA 0.063 62.142 62.100 -0.036 0.000 1.058 347 T CB -0.471 68.393 68.868 -0.007 0.000 0.953 347 T HN -0.075 nan 8.240 nan 0.000 0.515 348 E N 1.647 121.869 120.200 0.037 0.000 2.044 348 E HA 0.268 4.619 4.350 0.002 0.000 0.282 348 E C 0.690 177.311 176.600 0.035 0.000 1.031 348 E CA -0.708 55.752 56.400 0.101 0.000 0.824 348 E CB 0.515 30.334 29.700 0.199 0.000 1.076 348 E HN 0.053 nan 8.360 nan 0.000 0.395 349 R N 2.810 123.308 120.500 -0.003 0.000 2.334 349 R HA 0.196 4.538 4.340 0.002 0.000 0.220 349 R C 0.045 176.312 176.300 -0.054 0.000 0.917 349 R CA 0.081 56.151 56.100 -0.048 0.000 1.073 349 R CB 0.222 30.479 30.300 -0.071 0.000 1.056 349 R HN 0.284 nan 8.270 nan 0.000 0.506 350 S N -0.145 115.550 115.700 -0.008 0.000 2.846 350 S HA 0.236 4.707 4.470 0.002 0.000 0.249 350 S C -0.229 174.393 174.600 0.037 0.000 1.028 350 S CA -0.290 57.900 58.200 -0.017 0.000 1.043 350 S CB 1.236 64.409 63.200 -0.045 0.000 0.990 350 S HN -0.131 nan 8.310 nan 0.000 0.564 351 V N 1.141 121.087 119.914 0.054 0.000 2.668 351 V HA 0.714 4.835 4.120 0.002 0.000 0.304 351 V C 0.747 176.865 176.094 0.039 0.000 1.071 351 V CA -0.146 62.185 62.300 0.052 0.000 0.894 351 V CB 0.972 32.829 31.823 0.055 0.000 1.008 351 V HN 0.510 nan 8.190 nan 0.000 0.425 352 G N 3.738 112.560 108.800 0.037 0.000 2.582 352 G HA2 -0.321 3.640 3.960 0.002 0.000 0.288 352 G HA3 -0.321 3.640 3.960 0.002 0.000 0.288 352 G C -0.185 174.785 174.900 0.117 0.000 1.247 352 G CA 0.702 45.843 45.100 0.069 0.000 0.972 352 G HN 1.425 nan 8.290 nan 0.000 0.557 353 Y N 2.780 123.079 120.300 -0.002 0.000 2.717 353 Y HA 0.332 4.883 4.550 0.002 0.000 0.330 353 Y C 1.702 177.604 175.900 0.004 0.000 1.217 353 Y CA 1.147 59.249 58.100 0.003 0.000 1.506 353 Y CB 0.242 38.711 38.460 0.014 0.000 1.268 353 Y HN 2.316 nan 8.280 nan 0.000 0.561 354 G N 3.251 111.938 108.800 -0.187 0.000 2.179 354 G HA2 -0.240 3.721 3.960 0.002 0.000 0.260 354 G HA3 -0.240 3.721 3.960 0.002 0.000 0.260 354 G C 0.621 175.456 174.900 -0.108 0.000 0.977 354 G CA 0.125 45.076 45.100 -0.249 0.000 0.641 354 G HN 1.315 nan 8.290 nan 0.000 0.533 355 G N 0.063 108.829 108.800 -0.056 0.000 2.432 355 G HA2 0.446 4.407 3.960 0.002 0.000 0.239 355 G HA3 0.446 4.407 3.960 0.002 0.000 0.239 355 G C 0.418 175.254 174.900 -0.107 0.000 1.291 355 G CA -0.175 44.884 45.100 -0.069 0.000 0.863 355 G HN 0.617 nan 8.290 nan 0.000 0.560 356 R N 2.897 123.303 120.500 -0.157 0.000 2.537 356 R HA 0.156 4.497 4.340 0.002 0.000 0.280 356 R C -1.854 174.273 176.300 -0.288 0.000 1.058 356 R CA -0.927 55.032 56.100 -0.234 0.000 1.057 356 R CB 0.603 30.673 30.300 -0.384 0.000 0.973 356 R HN 0.438 nan 8.270 nan 0.000 0.438 357 P HA 0.008 nan 4.420 nan 0.000 0.277 357 P C -0.929 176.186 177.300 -0.308 0.000 1.271 357 P CA -0.462 62.463 63.100 -0.292 0.000 0.795 357 P CB 0.466 31.935 31.700 -0.386 0.000 1.101 358 D N -0.398 119.866 120.400 -0.227 0.000 2.380 358 D HA -0.020 4.621 4.640 0.002 0.000 0.254 358 D C 1.363 177.620 176.300 -0.071 0.000 1.288 358 D CA -0.333 53.585 54.000 -0.137 0.000 1.008 358 D CB 0.113 40.889 40.800 -0.041 0.000 1.099 358 D HN 0.358 nan 8.370 nan 0.000 0.537 359 R N -0.728 119.803 120.500 0.051 0.000 2.280 359 R HA -0.041 4.300 4.340 0.002 0.000 0.207 359 R C -0.314 176.256 176.300 0.450 0.000 1.043 359 R CA 0.643 56.907 56.100 0.274 0.000 1.006 359 R CB -0.344 30.158 30.300 0.337 0.000 0.885 359 R HN 0.295 nan 8.270 nan 0.000 0.467 360 D N 0.598 121.081 120.400 0.138 0.000 2.339 360 D HA 0.121 4.762 4.640 0.002 0.000 0.217 360 D C 0.926 177.051 176.300 -0.292 0.000 1.050 360 D CA 0.897 54.962 54.000 0.108 0.000 0.856 360 D CB 0.680 41.459 40.800 -0.036 0.000 0.922 360 D HN 0.501 nan 8.370 nan 0.000 0.518 361 G N 1.327 109.551 108.800 -0.961 0.000 2.132 361 G HA2 -0.306 3.655 3.960 0.002 0.000 0.234 361 G HA3 -0.306 3.655 3.960 0.002 0.000 0.234 361 G C 0.169 174.625 174.900 -0.739 0.000 0.989 361 G CA -0.459 43.613 45.100 -1.713 0.000 0.676 361 G HN 0.294 nan 8.290 nan 0.000 0.522 362 R N -0.198 120.040 120.500 -0.436 0.000 2.294 362 R HA 0.532 4.874 4.340 0.002 0.000 0.319 362 R C 0.009 176.179 176.300 -0.216 0.000 0.984 362 R CA -0.744 55.197 56.100 -0.265 0.000 0.861 362 R CB 2.181 32.370 30.300 -0.185 0.000 1.104 362 R HN 0.063 nan 8.270 nan 0.000 0.451 363 V N 3.590 123.391 119.914 -0.188 0.000 2.405 363 V HA 0.152 4.274 4.120 0.002 0.000 0.264 363 V C 0.350 176.365 176.094 -0.132 0.000 1.048 363 V CA -0.108 62.105 62.300 -0.146 0.000 0.966 363 V CB 0.735 32.499 31.823 -0.098 0.000 1.015 363 V HN 0.899 nan 8.190 nan 0.000 0.477 364 T N 4.317 118.807 114.554 -0.107 0.000 2.848 364 T HA 0.782 5.133 4.350 0.002 0.000 0.285 364 T C -0.804 173.852 174.700 -0.074 0.000 0.995 364 T CA -0.727 61.319 62.100 -0.091 0.000 0.970 364 T CB 1.405 70.233 68.868 -0.067 0.000 0.976 364 T HN 0.273 nan 8.240 nan 0.000 0.441 365 L N 2.177 123.361 121.223 -0.064 0.000 2.330 365 L HA 0.735 5.077 4.340 0.002 0.000 0.271 365 L C -0.687 176.160 176.870 -0.038 0.000 1.013 365 L CA -1.126 53.687 54.840 -0.045 0.000 0.816 365 L CB 1.592 43.629 42.059 -0.037 0.000 1.287 365 L HN 0.651 nan 8.230 nan 0.000 0.435 366 D N 1.324 121.709 120.400 -0.023 0.000 2.780 366 D HA 0.763 5.404 4.640 0.002 0.000 0.242 366 D C -0.991 175.308 176.300 -0.001 0.000 1.135 366 D CA -0.190 53.801 54.000 -0.015 0.000 0.859 366 D CB 2.436 43.231 40.800 -0.009 0.000 1.530 366 D HN 0.676 nan 8.370 nan 0.000 0.493 367 A N 0.525 123.345 122.820 0.001 0.000 2.589 367 A HA 0.746 5.068 4.320 0.002 0.000 0.296 367 A C -0.762 176.832 177.584 0.016 0.000 1.062 367 A CA -0.747 51.296 52.037 0.011 0.000 0.686 367 A CB 0.992 19.993 19.000 0.002 0.000 1.282 367 A HN 0.883 nan 8.150 nan 0.000 0.404 368 C N 0.422 119.738 119.300 0.028 0.000 3.171 368 C HA 0.943 5.404 4.460 0.002 0.000 0.308 368 C C -0.862 174.146 174.990 0.030 0.000 1.334 368 C CA -0.764 58.273 59.018 0.031 0.000 1.473 368 C CB 0.650 28.415 27.740 0.041 0.000 1.866 368 C HN 1.303 nan 8.230 nan 0.000 0.465 369 I N 1.491 122.077 120.570 0.026 0.000 2.802 369 I HA 0.758 4.929 4.170 0.002 0.000 0.298 369 I C -1.219 174.899 176.117 0.001 0.000 1.176 369 I CA -0.950 60.359 61.300 0.015 0.000 1.025 369 I CB 2.020 40.032 38.000 0.021 0.000 1.243 369 I HN 1.048 nan 8.210 nan 0.000 0.424 370 M N 6.359 125.942 119.600 -0.029 0.000 2.322 370 M HA 0.338 4.819 4.480 0.002 0.000 0.286 370 M C -1.762 174.481 176.300 -0.095 0.000 1.111 370 M CA -0.458 54.800 55.300 -0.071 0.000 0.941 370 M CB 1.570 34.095 32.600 -0.124 0.000 1.671 370 M HN 0.692 nan 8.290 nan 0.000 0.470 371 D N 2.982 123.326 120.400 -0.094 0.000 2.511 371 D HA 0.168 4.809 4.640 0.002 0.000 0.283 371 D C 0.464 176.675 176.300 -0.147 0.000 1.198 371 D CA 0.065 54.010 54.000 -0.092 0.000 1.097 371 D CB 0.111 40.882 40.800 -0.049 0.000 1.160 371 D HN 0.657 nan 8.370 nan 0.000 0.589 372 E N -0.882 119.250 120.200 -0.113 0.000 2.489 372 E HA -0.062 4.290 4.350 0.002 0.000 0.193 372 E C -0.046 176.475 176.600 -0.131 0.000 1.057 372 E CA 0.216 56.536 56.400 -0.133 0.000 0.866 372 E CB -0.476 29.177 29.700 -0.079 0.000 0.916 372 E HN 0.353 nan 8.360 nan 0.000 0.500 373 N N -0.355 118.292 118.700 -0.089 0.000 2.517 373 N HA 0.088 4.829 4.740 0.002 0.000 0.285 373 N C -1.238 174.348 175.510 0.127 0.000 1.528 373 N CA -0.490 52.571 53.050 0.018 0.000 0.892 373 N CB -0.376 38.135 38.487 0.041 0.000 1.356 373 N HN 0.031 nan 8.380 nan 0.000 0.495 374 Y N -1.935 118.335 120.300 -0.051 0.000 4.409 374 Y HA -0.344 4.208 4.550 0.002 0.000 0.228 374 Y C -0.477 175.408 175.900 -0.024 0.000 1.108 374 Y CA 0.455 58.528 58.100 -0.045 0.000 1.955 374 Y CB -2.415 36.039 38.460 -0.011 0.000 1.615 374 Y HN 0.322 nan 8.280 nan 0.000 0.665 375 N N 1.157 119.897 118.700 0.066 0.000 2.499 375 N HA 0.697 5.438 4.740 0.002 0.000 0.281 375 N C -0.291 175.234 175.510 0.025 0.000 1.098 375 N CA -0.170 52.910 53.050 0.051 0.000 0.979 375 N CB 1.149 39.654 38.487 0.030 0.000 1.121 375 N HN 0.348 nan 8.380 nan 0.000 0.466 376 I N -2.299 118.296 120.570 0.041 0.000 2.802 376 I HA 0.872 5.043 4.170 0.002 0.000 0.298 376 I C -0.301 175.838 176.117 0.035 0.000 1.176 376 I CA -1.119 60.203 61.300 0.036 0.000 1.025 376 I CB 2.377 40.414 38.000 0.061 0.000 1.243 376 I HN 0.488 nan 8.210 nan 0.000 0.424 377 G N 1.577 110.397 108.800 0.033 0.000 2.696 377 G HA2 0.673 4.634 3.960 0.002 0.000 0.295 377 G HA3 0.673 4.634 3.960 0.002 0.000 0.295 377 G C -1.786 173.131 174.900 0.027 0.000 1.398 377 G CA -0.673 44.445 45.100 0.030 0.000 0.920 377 G HN 0.850 nan 8.290 nan 0.000 0.492 378 S N -0.911 114.799 115.700 0.017 0.000 2.535 378 S HA 0.704 5.175 4.470 0.002 0.000 0.272 378 S C -0.995 173.605 174.600 -0.000 0.000 1.149 378 S CA -0.127 58.081 58.200 0.012 0.000 0.888 378 S CB 1.486 64.695 63.200 0.015 0.000 1.110 378 S HN 1.930 nan 8.310 nan 0.000 0.463 379 V N 1.026 120.938 119.914 -0.004 0.000 2.789 379 V HA 1.067 5.188 4.120 0.002 0.000 0.311 379 V C -0.199 175.884 176.094 -0.019 0.000 1.073 379 V CA -0.459 61.833 62.300 -0.013 0.000 0.921 379 V CB 0.952 32.765 31.823 -0.018 0.000 1.009 379 V HN 1.477 nan 8.190 nan 0.000 0.426 380 A N 2.266 125.071 122.820 -0.026 0.000 2.449 380 A HA 0.730 5.051 4.320 0.002 0.000 0.302 380 A C 0.196 177.754 177.584 -0.043 0.000 1.048 380 A CA -0.025 51.993 52.037 -0.032 0.000 0.708 380 A CB 1.349 20.330 19.000 -0.031 0.000 1.274 380 A HN 2.555 nan 8.150 nan 0.000 0.410 381 C N 1.464 120.733 119.300 -0.052 0.000 4.209 381 C HA -0.121 4.340 4.460 0.002 0.000 0.305 381 C C 0.270 175.226 174.990 -0.056 0.000 1.339 381 C CA 1.162 60.141 59.018 -0.065 0.000 2.062 381 C CB -2.648 25.038 27.740 -0.089 0.000 1.307 381 C HN 0.975 nan 8.230 nan 0.000 0.706 382 M N 1.608 121.174 119.600 -0.057 0.000 2.336 382 M HA 0.572 5.054 4.480 0.002 0.000 0.342 382 M C 0.076 176.319 176.300 -0.095 0.000 1.128 382 M CA -0.103 55.162 55.300 -0.058 0.000 1.016 382 M CB 1.046 33.616 32.600 -0.049 0.000 1.665 382 M HN 0.536 nan 8.290 nan 0.000 0.445 383 E N 1.580 121.700 120.200 -0.135 0.000 2.222 383 E HA 0.332 4.684 4.350 0.002 0.000 0.267 383 E C -0.735 175.731 176.600 -0.224 0.000 0.963 383 E CA -0.525 55.688 56.400 -0.312 0.000 0.837 383 E CB 0.977 30.326 29.700 -0.585 0.000 1.183 383 E HN 0.994 nan 8.360 nan 0.000 0.403 384 H N -0.603 118.461 119.070 -0.010 0.000 3.395 384 H HA -0.163 4.395 4.556 0.002 0.000 0.222 384 H C -0.502 174.816 175.328 -0.016 0.000 1.099 384 H CA 0.394 56.436 56.048 -0.010 0.000 1.182 384 H CB -0.865 28.893 29.762 -0.006 0.000 1.188 384 H HN 0.204 nan 8.280 nan 0.000 0.317 385 I N 1.093 121.690 120.570 0.045 0.000 2.410 385 I HA 0.096 4.267 4.170 0.002 0.000 0.286 385 I C 1.358 177.474 176.117 -0.003 0.000 1.009 385 I CA -0.373 60.935 61.300 0.013 0.000 1.111 385 I CB 1.583 39.541 38.000 -0.070 0.000 1.262 385 I HN 0.130 nan 8.210 nan 0.000 0.443 386 K N 4.719 125.124 120.400 0.009 0.000 2.211 386 K HA 0.018 4.339 4.320 0.002 0.000 0.203 386 K C 0.255 176.871 176.600 0.025 0.000 1.050 386 K CA 1.156 57.448 56.287 0.008 0.000 0.945 386 K CB 0.340 32.812 32.500 -0.047 0.000 0.732 386 K HN 0.497 nan 8.250 nan 0.000 0.451 387 N N 1.355 120.071 118.700 0.028 0.000 3.012 387 N HA 0.107 4.849 4.740 0.002 0.000 0.270 387 N C -2.325 173.156 175.510 -0.049 0.000 1.469 387 N CA -1.139 51.929 53.050 0.030 0.000 0.928 387 N CB 1.659 40.215 38.487 0.116 0.000 1.219 387 N HN 0.142 nan 8.380 nan 0.000 0.492 388 P HA -0.136 nan 4.420 nan 0.000 0.218 388 P C 1.623 178.884 177.300 -0.064 0.000 1.148 388 P CA 0.501 63.545 63.100 -0.094 0.000 0.822 388 P CB 0.691 32.358 31.700 -0.055 0.000 0.784 389 I N 0.352 120.912 120.570 -0.018 0.000 2.361 389 I HA -0.187 3.984 4.170 0.002 0.000 0.251 389 I C 2.056 178.187 176.117 0.024 0.000 1.133 389 I CA 1.623 62.927 61.300 0.007 0.000 1.413 389 I CB -0.790 37.221 38.000 0.019 0.000 1.073 389 I HN -0.167 nan 8.210 nan 0.000 0.424 390 S N -0.710 115.014 115.700 0.040 0.000 2.414 390 S HA -0.048 4.424 4.470 0.002 0.000 0.227 390 S C 2.016 176.664 174.600 0.081 0.000 1.022 390 S CA 1.168 59.453 58.200 0.141 0.000 0.958 390 S CB -0.202 63.196 63.200 0.329 0.000 0.797 390 S HN 0.353 nan 8.310 nan 0.000 0.493 391 V N 2.163 121.917 119.914 -0.267 0.000 2.379 391 V HA -0.123 3.998 4.120 0.002 0.000 0.245 391 V C 2.673 178.776 176.094 0.016 0.000 1.044 391 V CA 1.515 63.607 62.300 -0.346 0.000 1.036 391 V CB -1.270 30.257 31.823 -0.493 0.000 0.664 391 V HN 0.509 nan 8.190 nan 0.000 0.453 392 A N 0.358 123.181 122.820 0.005 0.000 1.908 392 A HA -0.298 4.023 4.320 0.002 0.000 0.218 392 A C 2.419 180.051 177.584 0.081 0.000 1.181 392 A CA 2.300 54.365 52.037 0.046 0.000 0.627 392 A CB -0.618 18.395 19.000 0.023 0.000 0.818 392 A HN 0.492 nan 8.150 nan 0.000 0.445 393 R N -0.513 120.040 120.500 0.088 0.000 2.096 393 R HA -0.107 4.234 4.340 0.002 0.000 0.235 393 R C 2.239 178.630 176.300 0.150 0.000 1.127 393 R CA 1.447 57.608 56.100 0.101 0.000 0.968 393 R CB -0.375 29.984 30.300 0.098 0.000 0.861 393 R HN 0.460 nan 8.270 nan 0.000 0.440 394 A N 0.022 122.980 122.820 0.230 0.000 1.969 394 A HA -0.055 4.267 4.320 0.002 0.000 0.218 394 A C 2.205 180.042 177.584 0.422 0.000 1.169 394 A CA 1.217 53.460 52.037 0.344 0.000 0.635 394 A CB -0.328 18.907 19.000 0.391 0.000 0.810 394 A HN 0.215 nan 8.150 nan 0.000 0.445 395 V N -0.071 120.025 119.914 0.305 0.000 2.287 395 V HA -0.352 3.769 4.120 0.002 0.000 0.248 395 V C 2.575 178.671 176.094 0.003 0.000 1.053 395 V CA 2.423 64.713 62.300 -0.017 0.000 1.027 395 V CB -0.710 31.081 31.823 -0.053 0.000 0.646 395 V HN 0.748 nan 8.190 nan 0.000 0.447 396 M N -0.020 119.611 119.600 0.052 0.000 2.065 396 M HA -0.251 4.230 4.480 0.002 0.000 0.259 396 M C 2.173 178.499 176.300 0.045 0.000 1.071 396 M CA 2.236 57.560 55.300 0.041 0.000 1.109 396 M CB -0.218 32.410 32.600 0.046 0.000 1.313 396 M HN 0.366 nan 8.290 nan 0.000 0.408 397 E N -0.627 119.619 120.200 0.076 0.000 2.230 397 E HA -0.094 4.258 4.350 0.002 0.000 0.192 397 E C 1.269 177.916 176.600 0.078 0.000 0.987 397 E CA 0.620 57.062 56.400 0.071 0.000 0.841 397 E CB 0.257 30.005 29.700 0.080 0.000 0.783 397 E HN 0.411 nan 8.360 nan 0.000 0.481 398 K N 0.319 120.790 120.400 0.119 0.000 2.402 398 K HA 0.108 4.429 4.320 0.002 0.000 0.204 398 K C 0.689 177.328 176.600 0.065 0.000 1.056 398 K CA 0.352 56.722 56.287 0.137 0.000 1.069 398 K CB 1.302 33.970 32.500 0.280 0.000 0.888 398 K HN 0.132 nan 8.250 nan 0.000 0.546 399 T N -1.456 113.072 114.554 -0.043 0.000 2.907 399 T HA 0.440 4.792 4.350 0.002 0.000 0.290 399 T C -2.374 172.219 174.700 -0.179 0.000 1.066 399 T CA -1.524 60.480 62.100 -0.159 0.000 1.012 399 T CB 2.583 71.262 68.868 -0.314 0.000 1.184 399 T HN -0.221 nan 8.240 nan 0.000 0.522 400 P HA 0.248 nan 4.420 nan 0.000 0.257 400 P C -0.386 176.726 177.300 -0.313 0.000 1.325 400 P CA -0.034 62.890 63.100 -0.294 0.000 0.850 400 P CB -0.251 31.255 31.700 -0.323 0.000 1.324 401 H N -0.897 118.122 119.070 -0.085 0.000 2.693 401 H HA 0.362 4.919 4.556 0.002 0.000 0.348 401 H C 1.137 176.420 175.328 -0.075 0.000 1.222 401 H CA -1.134 54.864 56.048 -0.082 0.000 1.270 401 H CB 2.252 31.946 29.762 -0.114 0.000 1.798 401 H HN -0.276 nan 8.280 nan 0.000 0.592 402 V N -1.804 118.160 119.914 0.083 0.000 3.502 402 V HA 0.365 4.487 4.120 0.002 0.000 0.288 402 V C 0.140 176.241 176.094 0.010 0.000 1.461 402 V CA -0.002 62.319 62.300 0.034 0.000 1.029 402 V CB 0.174 32.021 31.823 0.041 0.000 0.843 402 V HN 0.569 nan 8.190 nan 0.000 0.438 403 M N 1.502 121.096 119.600 -0.010 0.000 2.277 403 M HA 0.629 5.111 4.480 0.002 0.000 0.282 403 M C -2.511 173.749 176.300 -0.068 0.000 1.074 403 M CA -0.425 54.855 55.300 -0.032 0.000 0.954 403 M CB 2.343 34.928 32.600 -0.025 0.000 1.672 403 M HN 0.164 nan 8.290 nan 0.000 0.471 404 L N 5.488 126.673 121.223 -0.063 0.000 2.362 404 L HA 0.920 5.262 4.340 0.002 0.000 0.271 404 L C -0.663 176.182 176.870 -0.041 0.000 1.002 404 L CA -1.108 53.691 54.840 -0.070 0.000 0.818 404 L CB 2.107 44.122 42.059 -0.074 0.000 1.298 404 L HN 0.624 nan 8.230 nan 0.000 0.420 405 V N -1.033 118.857 119.914 -0.041 0.000 3.102 405 V HA 1.018 5.139 4.120 0.002 0.000 0.312 405 V C 0.394 176.474 176.094 -0.023 0.000 1.135 405 V CA 0.224 62.504 62.300 -0.034 0.000 1.022 405 V CB 1.174 32.969 31.823 -0.046 0.000 1.056 405 V HN 1.003 nan 8.190 nan 0.000 0.436 406 G N 1.999 110.784 108.800 -0.025 0.000 2.566 406 G HA2 -0.285 3.676 3.960 0.002 0.000 0.280 406 G HA3 -0.285 3.676 3.960 0.002 0.000 0.280 406 G C 0.303 175.210 174.900 0.011 0.000 1.225 406 G CA 0.891 45.983 45.100 -0.013 0.000 0.966 406 G HN 1.011 nan 8.290 nan 0.000 0.560 407 D N 0.753 121.168 120.400 0.025 0.000 2.149 407 D HA -0.055 4.586 4.640 0.002 0.000 0.198 407 D C 2.542 178.871 176.300 0.049 0.000 0.990 407 D CA 2.224 56.249 54.000 0.043 0.000 0.839 407 D CB -1.037 39.790 40.800 0.044 0.000 0.948 407 D HN 0.752 nan 8.370 nan 0.000 0.460 408 G N 0.664 109.487 108.800 0.038 0.000 2.432 408 G HA2 -0.159 3.802 3.960 0.002 0.000 0.219 408 G HA3 -0.159 3.802 3.960 0.002 0.000 0.219 408 G C 1.709 176.659 174.900 0.083 0.000 1.135 408 G CA 1.121 46.252 45.100 0.050 0.000 0.767 408 G HN 0.407 nan 8.290 nan 0.000 0.550 409 A N 0.434 123.291 122.820 0.062 0.000 1.898 409 A HA 0.109 4.431 4.320 0.002 0.000 0.216 409 A C 2.324 179.974 177.584 0.110 0.000 1.181 409 A CA 1.618 53.711 52.037 0.093 0.000 0.620 409 A CB -0.403 18.617 19.000 0.035 0.000 0.819 409 A HN 0.459 nan 8.150 nan 0.000 0.442 410 L N 0.221 121.484 121.223 0.068 0.000 2.027 410 L HA -0.129 4.212 4.340 0.002 0.000 0.206 410 L C 2.240 179.158 176.870 0.080 0.000 1.074 410 L CA 2.753 57.629 54.840 0.060 0.000 0.745 410 L CB -0.761 41.344 42.059 0.076 0.000 0.898 410 L HN 0.601 nan 8.230 nan 0.000 0.433 411 E N -1.193 119.066 120.200 0.099 0.000 2.058 411 E HA -0.313 4.038 4.350 0.002 0.000 0.194 411 E C 2.176 178.862 176.600 0.142 0.000 0.997 411 E CA 1.678 58.139 56.400 0.103 0.000 0.801 411 E CB -0.418 29.342 29.700 0.100 0.000 0.746 411 E HN 0.527 nan 8.360 nan 0.000 0.450 412 F N 1.209 121.179 119.950 0.032 0.000 2.102 412 F HA -0.114 4.414 4.527 0.002 0.000 0.298 412 F C 2.071 177.911 175.800 0.067 0.000 1.105 412 F CA 1.612 59.639 58.000 0.044 0.000 1.239 412 F CB -0.760 38.259 39.000 0.032 0.000 0.991 412 F HN 0.092 nan 8.300 nan 0.000 0.474 413 A N 0.996 123.735 122.820 -0.135 0.000 1.892 413 A HA -0.195 4.126 4.320 0.002 0.000 0.218 413 A C 2.357 179.963 177.584 0.037 0.000 1.188 413 A CA 2.122 54.036 52.037 -0.203 0.000 0.631 413 A CB -1.335 17.527 19.000 -0.231 0.000 0.822 413 A HN 0.523 nan 8.150 nan 0.000 0.447 414 L N 0.311 121.550 121.223 0.026 0.000 2.083 414 L HA -0.178 4.163 4.340 0.002 0.000 0.209 414 L C 2.974 179.842 176.870 -0.004 0.000 1.083 414 L CA 1.571 56.436 54.840 0.041 0.000 0.752 414 L CB -0.576 41.504 42.059 0.035 0.000 0.899 414 L HN 0.637 nan 8.230 nan 0.000 0.433 415 S N -0.919 114.759 115.700 -0.038 0.000 2.442 415 S HA -0.175 4.296 4.470 0.002 0.000 0.236 415 S C 1.653 176.192 174.600 -0.102 0.000 1.007 415 S CA 0.790 58.962 58.200 -0.047 0.000 0.965 415 S CB -0.147 63.054 63.200 0.003 0.000 0.773 415 S HN 0.431 nan 8.310 nan 0.000 0.504 416 Q N 0.376 120.076 119.800 -0.167 0.000 2.204 416 Q HA 0.325 4.666 4.340 0.002 0.000 0.209 416 Q C 1.236 177.130 176.000 -0.176 0.000 0.861 416 Q CA 0.528 56.231 55.803 -0.166 0.000 0.971 416 Q CB 0.332 28.938 28.738 -0.221 0.000 1.095 416 Q HN 0.781 nan 8.270 nan 0.000 0.486 417 G N 0.663 109.386 108.800 -0.129 0.000 2.176 417 G HA2 -0.265 3.696 3.960 0.002 0.000 0.253 417 G HA3 -0.265 3.696 3.960 0.002 0.000 0.253 417 G C -0.064 174.694 174.900 -0.237 0.000 0.979 417 G CA -0.331 44.656 45.100 -0.190 0.000 0.641 417 G HN 0.286 nan 8.290 nan 0.000 0.530 418 F N 0.925 120.812 119.950 -0.104 0.000 2.450 418 F HA 0.505 5.033 4.527 0.002 0.000 0.339 418 F C 1.018 176.780 175.800 -0.062 0.000 1.146 418 F CA 0.255 58.208 58.000 -0.079 0.000 1.267 418 F CB 0.871 39.823 39.000 -0.081 0.000 1.178 418 F HN 0.005 nan 8.300 nan 0.000 0.585 419 K N 3.189 123.665 120.400 0.127 0.000 2.213 419 K HA 0.232 4.553 4.320 0.002 0.000 0.270 419 K C -0.608 176.025 176.600 0.055 0.000 1.002 419 K CA -0.759 55.557 56.287 0.047 0.000 0.868 419 K CB 0.949 33.449 32.500 0.001 0.000 1.093 419 K HN 0.590 nan 8.250 nan 0.000 0.454 420 K N 3.695 124.112 120.400 0.029 0.000 2.416 420 K HA 0.031 4.352 4.320 0.002 0.000 0.283 420 K C -0.857 175.739 176.600 -0.007 0.000 1.037 420 K CA 0.465 56.763 56.287 0.018 0.000 0.995 420 K CB 0.568 33.053 32.500 -0.025 0.000 0.938 420 K HN 0.593 nan 8.250 nan 0.000 0.475 421 E N 2.476 122.684 120.200 0.014 0.000 2.393 421 E HA 0.105 4.457 4.350 0.002 0.000 0.273 421 E C -1.341 175.287 176.600 0.046 0.000 0.918 421 E CA -1.164 55.226 56.400 -0.016 0.000 0.773 421 E CB 1.331 30.981 29.700 -0.084 0.000 1.275 421 E HN 0.433 nan 8.360 nan 0.000 0.451 422 N N 1.966 120.689 118.700 0.038 0.000 2.437 422 N HA 0.125 4.867 4.740 0.002 0.000 0.243 422 N C 0.106 175.710 175.510 0.157 0.000 1.041 422 N CA 0.039 53.158 53.050 0.114 0.000 0.940 422 N CB 0.402 38.947 38.487 0.096 0.000 1.133 422 N HN 0.505 nan 8.380 nan 0.000 0.506 423 L N 1.976 123.305 121.223 0.176 0.000 2.554 423 L HA 0.134 4.475 4.340 0.002 0.000 0.226 423 L C 0.613 177.614 176.870 0.218 0.000 1.137 423 L CA 0.051 55.046 54.840 0.260 0.000 0.863 423 L CB -0.163 41.983 42.059 0.146 0.000 0.985 423 L HN 0.425 nan 8.230 nan 0.000 0.451 424 L N 1.584 122.887 121.223 0.134 0.000 2.295 424 L HA 0.216 4.558 4.340 0.002 0.000 0.288 424 L C 0.797 177.720 176.870 0.088 0.000 1.079 424 L CA -0.055 54.825 54.840 0.067 0.000 0.830 424 L CB 0.728 42.802 42.059 0.025 0.000 1.200 424 L HN 0.059 nan 8.230 nan 0.000 0.438 425 T N 1.664 116.235 114.554 0.028 0.000 2.766 425 T HA 0.423 4.775 4.350 0.002 0.000 0.295 425 T C 1.366 176.092 174.700 0.043 0.000 1.024 425 T CA -0.137 61.967 62.100 0.007 0.000 1.018 425 T CB 1.053 69.843 68.868 -0.129 0.000 1.002 425 T HN 0.675 nan 8.240 nan 0.000 0.532 426 A N -0.135 122.713 122.820 0.046 0.000 1.972 426 A HA -0.064 4.257 4.320 0.002 0.000 0.219 426 A C 2.307 179.928 177.584 0.063 0.000 1.169 426 A CA 1.778 53.852 52.037 0.062 0.000 0.635 426 A CB -1.073 17.958 19.000 0.052 0.000 0.810 426 A HN 1.045 nan 8.150 nan 0.000 0.446 427 E N -0.119 120.102 120.200 0.036 0.000 2.051 427 E HA -0.152 4.200 4.350 0.002 0.000 0.192 427 E C 2.084 178.728 176.600 0.073 0.000 0.991 427 E CA 1.431 57.854 56.400 0.039 0.000 0.799 427 E CB -0.133 29.570 29.700 0.004 0.000 0.748 427 E HN 0.517 nan 8.360 nan 0.000 0.449 428 S N 0.390 116.127 115.700 0.061 0.000 2.402 428 S HA -0.167 4.305 4.470 0.002 0.000 0.229 428 S C 1.778 176.504 174.600 0.209 0.000 1.021 428 S CA 1.108 59.370 58.200 0.103 0.000 0.974 428 S CB -0.198 63.020 63.200 0.030 0.000 0.800 428 S HN 0.344 nan 8.310 nan 0.000 0.484 429 E N 1.283 121.603 120.200 0.199 0.000 2.072 429 E HA -0.178 4.173 4.350 0.002 0.000 0.191 429 E C 2.153 178.940 176.600 0.311 0.000 0.985 429 E CA 0.960 57.549 56.400 0.315 0.000 0.801 429 E CB -0.066 29.771 29.700 0.229 0.000 0.750 429 E HN 0.360 nan 8.360 nan 0.000 0.452 430 K N 0.618 121.130 120.400 0.186 0.000 2.009 430 K HA -0.218 4.104 4.320 0.002 0.000 0.210 430 K C 1.973 178.656 176.600 0.139 0.000 1.049 430 K CA 1.853 58.215 56.287 0.125 0.000 0.929 430 K CB -0.047 32.505 32.500 0.085 0.000 0.714 430 K HN 0.143 nan 8.250 nan 0.000 0.440 431 E N -0.550 119.759 120.200 0.181 0.000 2.085 431 E HA -0.231 4.121 4.350 0.002 0.000 0.194 431 E C 1.725 178.499 176.600 0.290 0.000 0.994 431 E CA 1.411 57.941 56.400 0.216 0.000 0.801 431 E CB -0.255 29.596 29.700 0.251 0.000 0.743 431 E HN 0.492 nan 8.360 nan 0.000 0.453 432 W N 2.222 123.638 121.300 0.193 0.000 2.379 432 W HA -0.130 4.531 4.660 0.002 0.000 0.307 432 W C 1.742 178.342 176.519 0.136 0.000 1.200 432 W CA 1.298 58.755 57.345 0.187 0.000 1.297 432 W CB -0.064 29.544 29.460 0.247 0.000 1.140 432 W HN -0.187 nan 8.180 nan 0.000 0.507 433 K N -0.123 120.136 120.400 -0.235 0.000 2.097 433 K HA -0.244 4.077 4.320 0.002 0.000 0.206 433 K C 1.914 178.362 176.600 -0.254 0.000 1.049 433 K CA 1.797 57.815 56.287 -0.448 0.000 0.933 433 K CB -0.349 32.008 32.500 -0.239 0.000 0.717 433 K HN 0.045 nan 8.250 nan 0.000 0.442 434 E N 0.525 120.664 120.200 -0.102 0.000 2.031 434 E HA -0.221 4.130 4.350 0.002 0.000 0.193 434 E C 1.626 178.166 176.600 -0.100 0.000 0.994 434 E CA 1.416 57.771 56.400 -0.075 0.000 0.800 434 E CB -0.391 29.307 29.700 -0.003 0.000 0.752 434 E HN 0.384 nan 8.360 nan 0.000 0.447 435 W N 0.753 121.891 121.300 -0.270 0.000 2.342 435 W HA -0.154 4.507 4.660 0.002 0.000 0.297 435 W C 1.706 178.021 176.519 -0.339 0.000 1.213 435 W CA 1.691 58.821 57.345 -0.359 0.000 1.251 435 W CB -0.247 28.754 29.460 -0.766 0.000 1.136 435 W HN 0.137 nan 8.180 nan 0.000 0.526 436 L N 0.754 121.796 121.223 -0.302 0.000 2.191 436 L HA -0.160 4.182 4.340 0.002 0.000 0.212 436 L C 1.831 178.452 176.870 -0.415 0.000 1.103 436 L CA 0.964 55.551 54.840 -0.421 0.000 0.769 436 L CB -0.866 40.933 42.059 -0.434 0.000 0.908 436 L HN -0.160 nan 8.230 nan 0.000 0.438 442 K N 7.141 127.474 120.400 -0.112 0.000 2.646 442 K HA 0.356 4.677 4.320 0.002 0.000 0.210 442 K C -2.783 173.683 176.600 -0.223 0.000 1.020 442 K CA -1.478 54.724 56.287 -0.141 0.000 1.040 442 K CB 1.764 34.272 32.500 0.012 0.000 1.253 442 K HN 0.384 nan 8.250 nan 0.000 0.532 443 P HA 0.072 nan 4.420 nan 0.000 0.232 443 P C 0.474 177.804 177.300 0.050 0.000 1.738 443 P CA -0.249 62.737 63.100 -0.191 0.000 0.948 443 P CB -0.726 30.848 31.700 -0.209 0.000 1.943 444 I N -2.260 118.316 120.570 0.010 0.000 2.938 444 I HA 0.160 4.332 4.170 0.002 0.000 0.285 444 I C 0.287 176.455 176.117 0.085 0.000 1.182 444 I CA -0.758 60.570 61.300 0.047 0.000 1.388 444 I CB 0.380 38.391 38.000 0.017 0.000 1.390 444 I HN -0.267 nan 8.210 nan 0.000 0.600 445 V N 3.875 123.853 119.914 0.106 0.000 2.637 445 V HA 0.099 4.220 4.120 0.002 0.000 0.296 445 V C 0.161 176.270 176.094 0.025 0.000 1.046 445 V CA 0.233 62.591 62.300 0.098 0.000 1.066 445 V CB 0.487 32.371 31.823 0.102 0.000 0.968 445 V HN 0.868 nan 8.190 nan 0.000 0.483 446 N N 4.632 123.328 118.700 -0.005 0.000 2.549 446 N HA 0.282 5.023 4.740 0.002 0.000 0.290 446 N C 0.273 175.762 175.510 -0.035 0.000 1.122 446 N CA -0.608 52.422 53.050 -0.033 0.000 0.885 446 N CB 1.231 39.680 38.487 -0.063 0.000 1.455 446 N HN 0.300 nan 8.380 nan 0.000 0.521 447 I N 1.645 122.211 120.570 -0.007 0.000 2.361 447 I HA -0.120 4.051 4.170 0.002 0.000 0.251 447 I C 1.479 177.588 176.117 -0.013 0.000 1.133 447 I CA 1.130 62.453 61.300 0.039 0.000 1.413 447 I CB -0.416 37.600 38.000 0.025 0.000 1.073 447 I HN 0.619 nan 8.210 nan 0.000 0.424 448 E N 0.262 120.392 120.200 -0.117 0.000 2.482 448 E HA -0.059 4.292 4.350 0.002 0.000 0.196 448 E C 0.825 177.118 176.600 -0.511 0.000 1.047 448 E CA -0.022 56.213 56.400 -0.275 0.000 0.869 448 E CB -0.478 29.095 29.700 -0.212 0.000 0.836 448 E HN 0.552 nan 8.360 nan 0.000 0.520 449 N N 1.512 119.988 118.700 -0.372 0.000 2.420 449 N HA -0.009 4.732 4.740 0.002 0.000 0.249 449 N C -0.823 174.308 175.510 -0.632 0.000 1.033 449 N CA -0.328 52.459 53.050 -0.437 0.000 0.944 449 N CB 0.367 38.697 38.487 -0.263 0.000 1.113 449 N HN -0.098 nan 8.380 nan 0.000 0.502 450 H N 2.795 121.343 119.070 -0.870 0.000 2.914 450 H HA 0.071 4.628 4.556 0.001 0.000 0.264 450 H C 0.184 174.990 175.328 -0.869 0.000 1.433 450 H CA -0.687 54.329 56.048 -1.720 0.000 1.342 450 H CB 0.479 29.182 29.762 -1.766 0.000 1.582 450 H HN 0.734 nan 8.280 nan 0.000 0.525 451 D N 0.195 120.275 120.400 -0.535 0.000 2.347 451 D HA -0.036 4.605 4.640 0.002 0.000 0.215 451 D C -0.060 176.307 176.300 0.112 0.000 0.976 451 D CA 0.295 54.230 54.000 -0.108 0.000 0.884 451 D CB 0.506 41.257 40.800 -0.081 0.000 0.915 451 D HN 0.204 nan 8.370 nan 0.000 0.526 452 T N -0.288 114.472 114.554 0.342 0.000 2.932 452 T HA 0.358 4.709 4.350 0.002 0.000 0.318 452 T C -1.241 173.813 174.700 0.590 0.000 1.265 452 T CA -0.747 61.581 62.100 0.380 0.000 1.036 452 T CB 2.059 71.109 68.868 0.303 0.000 1.209 452 T HN 0.120 nan 8.240 nan 0.000 0.484 453 I N 1.990 122.769 120.570 0.347 0.000 2.362 453 I HA 0.704 4.875 4.170 0.002 0.000 0.289 453 I C 0.122 176.339 176.117 0.165 0.000 0.994 453 I CA -0.277 61.188 61.300 0.275 0.000 1.158 453 I CB 0.644 38.569 38.000 -0.126 0.000 1.315 453 I HN 0.784 nan 8.210 nan 0.000 0.451 454 G N 7.487 116.398 108.800 0.186 0.000 2.416 454 G HA2 0.638 4.600 3.960 0.002 0.000 0.329 454 G HA3 0.638 4.600 3.960 0.002 0.000 0.329 454 G C -1.289 173.671 174.900 0.099 0.000 1.173 454 G CA -0.678 44.494 45.100 0.121 0.000 0.929 454 G HN 0.617 nan 8.290 nan 0.000 0.475 455 M N 2.747 122.387 119.600 0.067 0.000 2.324 455 M HA 0.635 5.116 4.480 0.002 0.000 0.288 455 M C -1.496 174.830 176.300 0.043 0.000 1.097 455 M CA -0.943 54.390 55.300 0.055 0.000 0.928 455 M CB 2.065 34.688 32.600 0.038 0.000 1.648 455 M HN 0.573 nan 8.290 nan 0.000 0.460 456 I N 1.747 122.342 120.570 0.042 0.000 2.608 456 I HA 1.028 5.199 4.170 0.002 0.000 0.295 456 I C -1.206 174.930 176.117 0.032 0.000 1.049 456 I CA -0.728 60.589 61.300 0.028 0.000 1.063 456 I CB 2.065 40.083 38.000 0.029 0.000 1.248 456 I HN 0.756 nan 8.210 nan 0.000 0.424 457 A N 5.064 127.897 122.820 0.022 0.000 2.539 457 A HA 0.827 5.148 4.320 0.002 0.000 0.296 457 A C -1.824 175.772 177.584 0.020 0.000 1.073 457 A CA -0.592 51.466 52.037 0.035 0.000 0.700 457 A CB 2.039 21.059 19.000 0.034 0.000 1.296 457 A HN 0.786 nan 8.150 nan 0.000 0.405 458 L N 2.192 123.437 121.223 0.037 0.000 2.325 458 L HA 0.645 4.986 4.340 0.002 0.000 0.281 458 L C -0.520 176.361 176.870 0.019 0.000 1.004 458 L CA -0.313 54.542 54.840 0.025 0.000 0.823 458 L CB 1.264 43.349 42.059 0.044 0.000 1.236 458 L HN 0.852 nan 8.230 nan 0.000 0.415 459 D N 3.649 124.042 120.400 -0.010 0.000 2.506 459 D HA 0.391 5.033 4.640 0.002 0.000 0.272 459 D C 1.074 177.353 176.300 -0.035 0.000 1.214 459 D CA -0.012 53.966 54.000 -0.037 0.000 1.067 459 D CB 0.773 41.541 40.800 -0.055 0.000 1.117 459 D HN 0.538 nan 8.370 nan 0.000 0.578 460 A N -0.734 122.048 122.820 -0.063 0.000 2.032 460 A HA -0.244 4.077 4.320 0.002 0.000 0.221 460 A C 1.923 179.488 177.584 -0.031 0.000 1.165 460 A CA 1.555 53.562 52.037 -0.050 0.000 0.645 460 A CB -0.854 18.102 19.000 -0.074 0.000 0.807 460 A HN 0.623 nan 8.150 nan 0.000 0.453 461 Q N -1.840 117.941 119.800 -0.032 0.000 2.451 461 Q HA 0.226 4.567 4.340 0.002 0.000 0.206 461 Q C 1.036 177.028 176.000 -0.014 0.000 0.947 461 Q CA 0.358 56.148 55.803 -0.022 0.000 0.937 461 Q CB 0.075 28.798 28.738 -0.025 0.000 1.025 461 Q HN 0.911 nan 8.270 nan 0.000 0.511 462 G N 1.788 110.581 108.800 -0.011 0.000 2.149 462 G HA2 -0.183 3.778 3.960 0.002 0.000 0.235 462 G HA3 -0.183 3.778 3.960 0.002 0.000 0.235 462 G C -0.428 174.465 174.900 -0.012 0.000 1.018 462 G CA -0.218 44.880 45.100 -0.004 0.000 0.728 462 G HN 0.192 nan 8.290 nan 0.000 0.508 463 N N -0.266 118.421 118.700 -0.020 0.000 2.399 463 N HA 0.679 5.420 4.740 0.002 0.000 0.295 463 N C 0.242 175.730 175.510 -0.036 0.000 1.048 463 N CA -0.412 52.619 53.050 -0.032 0.000 0.886 463 N CB 1.633 40.098 38.487 -0.036 0.000 1.185 463 N HN 0.249 nan 8.380 nan 0.000 0.487 464 L N 0.819 122.009 121.223 -0.054 0.000 2.343 464 L HA 0.579 4.920 4.340 0.002 0.000 0.275 464 L C 0.311 177.132 176.870 -0.081 0.000 1.056 464 L CA -0.144 54.659 54.840 -0.061 0.000 0.804 464 L CB 1.161 43.174 42.059 -0.077 0.000 1.203 464 L HN 0.424 nan 8.230 nan 0.000 0.440 465 S N -0.214 115.446 115.700 -0.066 0.000 2.587 465 S HA 0.832 5.303 4.470 0.002 0.000 0.269 465 S C -0.695 173.878 174.600 -0.046 0.000 1.154 465 S CA -0.592 57.565 58.200 -0.071 0.000 0.824 465 S CB 2.108 65.277 63.200 -0.052 0.000 1.118 465 S HN 0.875 nan 8.310 nan 0.000 0.462 466 G N -0.238 108.536 108.800 -0.043 0.000 2.692 466 G HA2 0.822 4.783 3.960 0.002 0.000 0.291 466 G HA3 0.822 4.783 3.960 0.002 0.000 0.291 466 G C -1.774 173.126 174.900 0.000 0.000 1.423 466 G CA -0.189 44.903 45.100 -0.013 0.000 0.843 466 G HN 1.046 nan 8.290 nan 0.000 0.486 467 A N -1.053 121.778 122.820 0.019 0.000 2.515 467 A HA 0.777 5.098 4.320 0.002 0.000 0.298 467 A C -1.114 176.494 177.584 0.040 0.000 1.059 467 A CA -0.519 51.533 52.037 0.025 0.000 0.698 467 A CB 1.616 20.628 19.000 0.020 0.000 1.289 467 A HN 1.889 nan 8.150 nan 0.000 0.404 468 C N 1.007 120.334 119.300 0.044 0.000 2.608 468 C HA 0.915 5.377 4.460 0.002 0.000 0.325 468 C C -0.336 174.683 174.990 0.048 0.000 1.147 468 C CA 0.325 59.379 59.018 0.059 0.000 1.359 468 C CB 0.766 28.550 27.740 0.072 0.000 1.912 468 C HN 1.276 nan 8.230 nan 0.000 0.466 469 T N 3.053 117.638 114.554 0.051 0.000 2.923 469 T HA 0.775 5.127 4.350 0.002 0.000 0.311 469 T C -0.983 173.749 174.700 0.053 0.000 1.183 469 T CA -0.043 62.079 62.100 0.037 0.000 1.020 469 T CB 1.899 70.777 68.868 0.017 0.000 1.165 469 T HN 1.004 nan 8.240 nan 0.000 0.482 470 T N 0.510 115.088 114.554 0.039 0.000 2.802 470 T HA 0.518 4.869 4.350 0.002 0.000 0.311 470 T C 0.588 175.293 174.700 0.008 0.000 1.405 470 T CA 0.124 62.249 62.100 0.041 0.000 1.016 470 T CB 1.228 70.125 68.868 0.047 0.000 1.352 470 T HN 0.738 nan 8.240 nan 0.000 0.498 471 S N 0.805 116.501 115.700 -0.007 0.000 2.556 471 S HA 0.565 5.036 4.470 0.002 0.000 0.216 471 S C 1.232 175.795 174.600 -0.062 0.000 0.970 471 S CA 0.461 58.637 58.200 -0.040 0.000 0.912 471 S CB -0.516 62.652 63.200 -0.053 0.000 0.790 471 S HN 1.868 nan 8.310 nan 0.000 0.504 472 G N 2.124 110.898 108.800 -0.044 0.000 2.760 472 G HA2 -0.140 3.822 3.960 0.002 0.000 0.246 472 G HA3 -0.140 3.822 3.960 0.002 0.000 0.246 472 G C -0.373 174.484 174.900 -0.071 0.000 1.359 472 G CA -0.566 44.507 45.100 -0.046 0.000 0.861 472 G HN 0.272 nan 8.290 nan 0.000 0.541 473 M N 0.878 120.454 119.600 -0.040 0.000 2.269 473 M HA 0.446 4.927 4.480 0.002 0.000 0.350 473 M C 1.286 177.528 176.300 -0.097 0.000 1.429 473 M CA 0.176 55.463 55.300 -0.022 0.000 1.063 473 M CB -0.213 32.466 32.600 0.133 0.000 1.841 473 M HN 1.552 nan 8.290 nan 0.000 0.455 474 A N 4.662 127.342 122.820 -0.234 0.000 2.546 474 A HA 0.201 4.522 4.320 0.002 0.000 0.243 474 A C -0.147 177.092 177.584 -0.574 0.000 1.063 474 A CA -0.081 51.589 52.037 -0.612 0.000 0.757 474 A CB -0.591 17.915 19.000 -0.824 0.000 0.991 474 A HN 0.852 nan 8.150 nan 0.000 0.503 475 Y N -0.820 119.335 120.300 -0.243 0.000 4.177 475 Y HA -0.279 4.272 4.550 0.002 0.000 0.227 475 Y C 1.011 176.781 175.900 -0.217 0.000 1.154 475 Y CA 0.837 58.684 58.100 -0.421 0.000 1.887 475 Y CB -2.689 35.053 38.460 -1.197 0.000 1.594 475 Y HN 0.906 nan 8.280 nan 0.000 0.668 476 K N 0.045 120.393 120.400 -0.087 0.000 2.344 476 K HA 0.294 4.615 4.320 0.002 0.000 0.260 476 K C 0.513 177.004 176.600 -0.182 0.000 0.988 476 K CA -0.375 55.786 56.287 -0.210 0.000 0.909 476 K CB 0.602 33.049 32.500 -0.088 0.000 0.968 476 K HN 0.291 nan 8.250 nan 0.000 0.505 477 M N 2.026 121.505 119.600 -0.202 0.000 2.252 477 M HA -0.037 4.444 4.480 0.002 0.000 0.333 477 M C 0.365 176.652 176.300 -0.021 0.000 1.111 477 M CA -0.011 55.242 55.300 -0.078 0.000 1.140 477 M CB -0.012 32.539 32.600 -0.082 0.000 1.538 477 M HN 0.622 nan 8.290 nan 0.000 0.448 478 H N 1.203 120.245 119.070 -0.046 0.000 3.094 478 H HA 0.165 4.722 4.556 0.002 0.000 0.320 478 H C 1.081 176.383 175.328 -0.043 0.000 1.000 478 H CA 1.590 57.611 56.048 -0.045 0.000 1.413 478 H CB 0.193 29.942 29.762 -0.023 0.000 1.405 478 H HN 0.770 nan 8.280 nan 0.000 0.586 479 G N 4.236 112.665 108.800 -0.618 0.000 2.176 479 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 479 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 479 G C 0.680 175.456 174.900 -0.206 0.000 0.979 479 G CA 0.161 44.994 45.100 -0.445 0.000 0.641 479 G HN 0.831 nan 8.290 nan 0.000 0.530 480 R N 0.603 121.016 120.500 -0.144 0.000 2.537 480 R HA 0.437 4.778 4.340 0.002 0.000 0.280 480 R C -0.585 175.673 176.300 -0.071 0.000 1.058 480 R CA 0.297 56.344 56.100 -0.089 0.000 1.057 480 R CB 0.702 30.958 30.300 -0.074 0.000 0.973 480 R HN 0.256 nan 8.270 nan 0.000 0.438 481 V N 4.041 123.926 119.914 -0.048 0.000 2.540 481 V HA 0.473 4.594 4.120 0.002 0.000 0.302 481 V C 0.852 176.941 176.094 -0.009 0.000 1.035 481 V CA -0.506 61.775 62.300 -0.032 0.000 0.873 481 V CB 1.780 33.582 31.823 -0.034 0.000 0.992 481 V HN 0.984 nan 8.190 nan 0.000 0.428 482 G N 2.004 110.804 108.800 0.001 0.000 2.606 482 G HA2 0.317 4.278 3.960 0.002 0.000 0.262 482 G HA3 0.317 4.278 3.960 0.002 0.000 0.262 482 G C 0.608 175.523 174.900 0.025 0.000 1.394 482 G CA 0.380 45.491 45.100 0.019 0.000 1.044 482 G HN 0.708 nan 8.290 nan 0.000 0.553 483 D N -0.938 119.483 120.400 0.036 0.000 2.234 483 D HA -0.076 4.565 4.640 0.002 0.000 0.205 483 D C 2.160 178.492 176.300 0.052 0.000 0.962 483 D CA 1.127 55.156 54.000 0.047 0.000 0.855 483 D CB -0.523 40.311 40.800 0.056 0.000 0.951 483 D HN 0.203 nan 8.370 nan 0.000 0.500 484 S N 1.388 117.116 115.700 0.047 0.000 2.402 484 S HA -0.075 4.396 4.470 0.002 0.000 0.233 484 S C -0.858 173.771 174.600 0.047 0.000 1.030 484 S CA 1.410 59.642 58.200 0.053 0.000 1.003 484 S CB -0.886 62.344 63.200 0.049 0.000 0.813 484 S HN 0.472 nan 8.310 nan 0.000 0.477 485 P HA 0.307 nan 4.420 nan 0.000 0.267 485 P C -0.129 177.194 177.300 0.038 0.000 1.289 485 P CA 0.220 63.338 63.100 0.030 0.000 0.866 485 P CB -0.052 31.655 31.700 0.012 0.000 1.309 486 I N 1.751 122.350 120.570 0.048 0.000 2.312 486 I HA 0.200 4.371 4.170 0.002 0.000 0.290 486 I C 0.761 176.930 176.117 0.086 0.000 1.008 486 I CA -1.127 60.204 61.300 0.053 0.000 1.226 486 I CB 1.123 39.147 38.000 0.041 0.000 1.371 486 I HN -0.249 nan 8.210 nan 0.000 0.468 487 I N 5.942 126.572 120.570 0.100 0.000 2.668 487 I HA 0.051 4.223 4.170 0.002 0.000 0.285 487 I C 1.435 177.652 176.117 0.167 0.000 1.168 487 I CA 1.010 62.415 61.300 0.175 0.000 1.424 487 I CB -0.038 38.072 38.000 0.183 0.000 1.377 487 I HN 0.994 nan 8.210 nan 0.000 0.560 488 G N 4.774 113.719 108.800 0.241 0.000 2.258 488 G HA2 -0.261 3.700 3.960 0.002 0.000 0.233 488 G HA3 -0.261 3.700 3.960 0.002 0.000 0.233 488 G C 0.765 175.719 174.900 0.090 0.000 1.006 488 G CA 0.692 45.826 45.100 0.056 0.000 0.620 488 G HN 0.814 nan 8.290 nan 0.000 0.511 489 A N 0.022 122.909 122.820 0.112 0.000 2.182 489 A HA 0.671 4.992 4.320 0.002 0.000 0.222 489 A C 2.555 180.235 177.584 0.159 0.000 1.904 489 A CA 1.506 53.615 52.037 0.120 0.000 0.808 489 A CB -0.947 18.103 19.000 0.082 0.000 1.404 489 A HN 1.462 nan 8.150 nan 0.000 0.587 490 G N -1.161 107.717 108.800 0.130 0.000 2.443 490 G HA2 0.299 4.260 3.960 0.002 0.000 0.219 490 G HA3 0.299 4.260 3.960 0.002 0.000 0.219 490 G C 0.241 175.233 174.900 0.153 0.000 1.131 490 G CA 1.450 46.626 45.100 0.127 0.000 0.775 490 G HN 0.626 nan 8.290 nan 0.000 0.547 491 L N -1.672 119.654 121.223 0.172 0.000 2.513 491 L HA 0.789 5.131 4.340 0.002 0.000 0.261 491 L C -2.218 174.812 176.870 0.267 0.000 0.945 491 L CA -1.121 53.824 54.840 0.174 0.000 0.848 491 L CB 2.276 44.401 42.059 0.109 0.000 1.334 491 L HN -0.014 nan 8.230 nan 0.000 0.407 492 F N 4.304 124.288 119.950 0.057 0.000 2.628 492 F HA 0.800 5.328 4.527 0.002 0.000 0.309 492 F C -1.655 174.149 175.800 0.007 0.000 1.108 492 F CA -0.575 57.456 58.000 0.052 0.000 0.971 492 F CB 2.098 41.159 39.000 0.103 0.000 1.279 492 F HN 0.220 nan 8.300 nan 0.000 0.441 493 V N 4.576 123.948 119.914 -0.903 0.000 2.612 493 V HA 0.374 4.495 4.120 0.002 0.000 0.301 493 V C -1.587 173.979 176.094 -0.881 0.000 1.059 493 V CA -0.682 61.258 62.300 -0.599 0.000 0.886 493 V CB 1.763 33.348 31.823 -0.397 0.000 1.007 493 V HN 0.663 nan 8.190 nan 0.000 0.426 494 D N 3.467 123.559 120.400 -0.513 0.000 2.481 494 D HA 0.256 4.897 4.640 0.002 0.000 0.246 494 D C 0.591 176.753 176.300 -0.230 0.000 1.109 494 D CA -0.409 53.344 54.000 -0.412 0.000 0.845 494 D CB 1.845 42.643 40.800 -0.004 0.000 1.160 494 D HN 0.414 nan 8.370 nan 0.000 0.534 495 N N 2.382 120.932 118.700 -0.250 0.000 2.453 495 N HA -0.109 4.632 4.740 0.002 0.000 0.183 495 N C 0.859 176.343 175.510 -0.043 0.000 1.041 495 N CA 0.872 53.846 53.050 -0.127 0.000 0.900 495 N CB 0.369 38.787 38.487 -0.115 0.000 0.961 495 N HN 0.443 nan 8.380 nan 0.000 0.443 496 E N -0.989 119.211 120.200 0.000 0.000 2.478 496 E HA 0.038 4.389 4.350 0.002 0.000 0.194 496 E C 0.737 177.350 176.600 0.022 0.000 1.045 496 E CA 0.361 56.777 56.400 0.026 0.000 0.868 496 E CB 0.566 30.302 29.700 0.059 0.000 0.885 496 E HN 0.447 nan 8.360 nan 0.000 0.505 497 I N -0.837 119.740 120.570 0.013 0.000 3.650 497 I HA 0.272 4.444 4.170 0.002 0.000 0.261 497 I C 1.014 177.132 176.117 0.003 0.000 1.154 497 I CA 0.790 62.100 61.300 0.016 0.000 1.418 497 I CB 0.814 38.837 38.000 0.038 0.000 1.539 497 I HN 0.069 nan 8.210 nan 0.000 0.449 498 G N -0.173 108.621 108.800 -0.011 0.000 2.324 498 G HA2 0.675 4.636 3.960 0.002 0.000 0.293 498 G HA3 0.675 4.636 3.960 0.002 0.000 0.293 498 G C -2.067 172.816 174.900 -0.028 0.000 1.297 498 G CA -0.032 45.062 45.100 -0.011 0.000 0.853 498 G HN 0.407 nan 8.290 nan 0.000 0.535 499 A N -1.351 121.462 122.820 -0.011 0.000 2.515 499 A HA 1.145 5.466 4.320 0.002 0.000 0.296 499 A C -0.237 177.367 177.584 0.033 0.000 1.094 499 A CA 0.281 52.309 52.037 -0.014 0.000 0.718 499 A CB 1.597 20.574 19.000 -0.038 0.000 1.307 499 A HN 2.611 nan 8.150 nan 0.000 0.408 500 A N 0.179 123.040 122.820 0.068 0.000 2.574 500 A HA 0.887 5.208 4.320 0.002 0.000 0.297 500 A C -0.497 177.169 177.584 0.137 0.000 1.062 500 A CA -0.023 52.069 52.037 0.092 0.000 0.686 500 A CB 1.253 20.294 19.000 0.068 0.000 1.285 500 A HN 1.611 nan 8.150 nan 0.000 0.403 501 T N -0.258 114.390 114.554 0.158 0.000 2.906 501 T HA 0.882 5.233 4.350 0.002 0.000 0.295 501 T C -0.132 174.692 174.700 0.206 0.000 1.075 501 T CA -0.083 62.116 62.100 0.166 0.000 1.005 501 T CB 1.825 70.763 68.868 0.116 0.000 1.136 501 T HN 1.923 nan 8.240 nan 0.000 0.498 502 A N 1.240 124.144 122.820 0.139 0.000 2.386 502 A HA 0.998 5.319 4.320 0.002 0.000 0.308 502 A C 0.095 177.611 177.584 -0.113 0.000 1.128 502 A CA -0.801 51.203 52.037 -0.055 0.000 0.789 502 A CB 1.443 20.407 19.000 -0.061 0.000 1.325 502 A HN 1.262 nan 8.150 nan 0.000 0.437 503 T N -2.347 112.037 114.554 -0.283 0.000 2.865 503 T HA 0.899 5.250 4.350 0.002 0.000 0.294 503 T C 0.333 174.917 174.700 -0.193 0.000 1.119 503 T CA 0.174 62.190 62.100 -0.140 0.000 1.007 503 T CB 1.259 70.027 68.868 -0.167 0.000 1.225 503 T HN 2.690 nan 8.240 nan 0.000 0.515 504 G N 0.785 109.556 108.800 -0.049 0.000 2.384 504 G HA2 -0.023 3.939 3.960 0.002 0.000 0.200 504 G HA3 -0.023 3.939 3.960 0.002 0.000 0.200 504 G C -1.028 173.797 174.900 -0.126 0.000 1.205 504 G CA -0.596 44.442 45.100 -0.104 0.000 1.116 504 G HN 1.172 nan 8.290 nan 0.000 0.547 505 H N 1.538 120.588 119.070 -0.033 0.000 3.157 505 H HA 0.412 4.970 4.556 0.002 0.000 0.260 505 H C 1.706 177.028 175.328 -0.010 0.000 1.232 505 H CA 0.937 56.980 56.048 -0.009 0.000 1.488 505 H CB 0.943 30.702 29.762 -0.006 0.000 1.548 505 H HN 0.907 nan 8.280 nan 0.000 0.487 506 G N 2.898 111.744 108.800 0.077 0.000 2.469 506 G HA2 -0.337 3.624 3.960 0.002 0.000 0.220 506 G HA3 -0.337 3.624 3.960 0.002 0.000 0.220 506 G C 1.502 176.441 174.900 0.065 0.000 1.136 506 G CA 0.633 45.766 45.100 0.054 0.000 0.759 506 G HN 0.496 nan 8.290 nan 0.000 0.562 507 E N 0.597 120.846 120.200 0.083 0.000 2.130 507 E HA -0.107 4.244 4.350 0.002 0.000 0.196 507 E C 2.500 179.136 176.600 0.061 0.000 0.998 507 E CA 1.227 57.668 56.400 0.068 0.000 0.806 507 E CB -0.061 29.684 29.700 0.076 0.000 0.738 507 E HN 0.369 nan 8.360 nan 0.000 0.459 508 E N -0.305 119.936 120.200 0.068 0.000 2.216 508 E HA -0.039 4.312 4.350 0.002 0.000 0.192 508 E C 2.134 178.776 176.600 0.070 0.000 0.988 508 E CA 0.414 56.849 56.400 0.057 0.000 0.834 508 E CB -0.101 29.628 29.700 0.049 0.000 0.772 508 E HN 0.162 nan 8.360 nan 0.000 0.479 509 V N 1.268 121.223 119.914 0.067 0.000 2.488 509 V HA -0.150 3.972 4.120 0.002 0.000 0.246 509 V C 2.327 178.483 176.094 0.103 0.000 1.046 509 V CA 0.966 63.329 62.300 0.105 0.000 1.053 509 V CB -0.345 31.518 31.823 0.068 0.000 0.679 509 V HN 0.166 nan 8.190 nan 0.000 0.458 510 I N 0.080 120.693 120.570 0.072 0.000 2.179 510 I HA -0.283 3.889 4.170 0.002 0.000 0.242 510 I C 2.735 178.881 176.117 0.048 0.000 1.088 510 I CA 1.890 63.224 61.300 0.055 0.000 1.357 510 I CB -0.479 37.545 38.000 0.040 0.000 1.051 510 I HN 0.230 nan 8.210 nan 0.000 0.409 511 R N 0.836 121.364 120.500 0.048 0.000 2.117 511 R HA -0.212 4.129 4.340 0.002 0.000 0.243 511 R C 1.908 178.233 176.300 0.042 0.000 1.143 511 R CA 2.183 58.307 56.100 0.039 0.000 0.968 511 R CB -0.268 30.056 30.300 0.039 0.000 0.863 511 R HN 0.520 nan 8.270 nan 0.000 0.444 512 T N -3.145 111.446 114.554 0.062 0.000 3.054 512 T HA 0.178 4.529 4.350 0.002 0.000 0.255 512 T C 0.554 175.287 174.700 0.056 0.000 1.035 512 T CA 0.205 62.341 62.100 0.061 0.000 0.941 512 T CB 0.482 69.404 68.868 0.090 0.000 1.026 512 T HN 0.017 nan 8.240 nan 0.000 0.533 513 V N 1.265 121.214 119.914 0.059 0.000 5.691 513 V HA -0.257 3.865 4.120 0.002 0.000 0.288 513 V C 1.984 178.115 176.094 0.063 0.000 0.615 513 V CA 0.468 62.797 62.300 0.049 0.000 0.619 513 V CB -2.741 29.089 31.823 0.013 0.000 0.296 513 V HN 0.703 nan 8.190 nan 0.000 0.834 514 G N 0.361 109.242 108.800 0.136 0.000 2.491 514 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 514 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 514 G C 1.262 176.121 174.900 -0.068 0.000 1.180 514 G CA 1.622 46.816 45.100 0.156 0.000 0.774 514 G HN 0.609 nan 8.290 nan 0.000 0.562 515 T N -0.877 113.737 114.554 0.100 0.000 2.985 515 T HA -0.010 4.341 4.350 0.002 0.000 0.266 515 T C 2.021 176.743 174.700 0.038 0.000 1.076 515 T CA 1.259 63.400 62.100 0.069 0.000 1.135 515 T CB -0.180 68.834 68.868 0.242 0.000 0.890 515 T HN 0.502 nan 8.240 nan 0.000 0.480 516 H N 0.542 119.526 119.070 -0.143 0.000 2.389 516 H HA 0.068 4.625 4.556 0.002 0.000 0.299 516 H C 1.957 177.140 175.328 -0.242 0.000 1.081 516 H CA 1.216 57.023 56.048 -0.400 0.000 1.345 516 H CB -0.372 29.060 29.762 -0.549 0.000 1.393 516 H HN 0.227 nan 8.280 nan 0.000 0.520 517 L N -0.183 120.919 121.223 -0.202 0.000 2.046 517 L HA -0.107 4.234 4.340 0.002 0.000 0.208 517 L C 2.211 178.921 176.870 -0.268 0.000 1.077 517 L CA 1.325 56.025 54.840 -0.234 0.000 0.747 517 L CB -0.785 41.174 42.059 -0.167 0.000 0.896 517 L HN 0.216 nan 8.230 nan 0.000 0.432 518 V N -1.108 118.623 119.914 -0.305 0.000 2.287 518 V HA -0.288 3.834 4.120 0.002 0.000 0.248 518 V C 2.506 178.500 176.094 -0.166 0.000 1.053 518 V CA 1.761 63.890 62.300 -0.285 0.000 1.027 518 V CB -0.544 31.060 31.823 -0.365 0.000 0.646 518 V HN 0.354 nan 8.190 nan 0.000 0.447 519 V N -0.143 119.706 119.914 -0.107 0.000 2.427 519 V HA -0.216 3.905 4.120 0.002 0.000 0.248 519 V C 2.539 178.576 176.094 -0.096 0.000 1.051 519 V CA 2.085 64.372 62.300 -0.023 0.000 1.048 519 V CB -0.561 31.387 31.823 0.209 0.000 0.666 519 V HN 0.586 nan 8.190 nan 0.000 0.456 520 E N 0.399 120.455 120.200 -0.240 0.000 2.150 520 E HA -0.153 4.198 4.350 0.002 0.000 0.193 520 E C 1.998 178.514 176.600 -0.139 0.000 0.985 520 E CA 1.251 57.516 56.400 -0.224 0.000 0.814 520 E CB -0.341 29.140 29.700 -0.364 0.000 0.752 520 E HN 0.570 nan 8.360 nan 0.000 0.466 521 L N -0.425 120.712 121.223 -0.143 0.000 2.093 521 L HA -0.121 4.220 4.340 0.002 0.000 0.208 521 L C 2.581 179.402 176.870 -0.082 0.000 1.085 521 L CA 1.118 55.892 54.840 -0.111 0.000 0.755 521 L CB -0.379 41.602 42.059 -0.129 0.000 0.904 521 L HN 0.240 nan 8.230 nan 0.000 0.435 522 M N -0.491 119.065 119.600 -0.074 0.000 2.159 522 M HA -0.213 4.268 4.480 0.002 0.000 0.263 522 M C 2.023 178.304 176.300 -0.031 0.000 1.063 522 M CA 1.587 56.859 55.300 -0.046 0.000 1.110 522 M CB -0.582 31.999 32.600 -0.032 0.000 1.374 522 M HN 0.271 nan 8.290 nan 0.000 0.411 523 N N 0.742 119.424 118.700 -0.031 0.000 2.149 523 N HA -0.187 4.554 4.740 0.002 0.000 0.188 523 N C 1.433 176.930 175.510 -0.022 0.000 1.019 523 N CA 1.537 54.578 53.050 -0.015 0.000 0.857 523 N CB -0.091 38.389 38.487 -0.012 0.000 0.997 523 N HN 0.408 nan 8.380 nan 0.000 0.426 524 Q N -1.545 118.232 119.800 -0.037 0.000 2.515 524 Q HA 0.143 4.484 4.340 0.002 0.000 0.212 524 Q C 0.645 176.626 176.000 -0.032 0.000 0.970 524 Q CA 0.630 56.412 55.803 -0.036 0.000 0.941 524 Q CB 0.227 28.937 28.738 -0.047 0.000 0.998 524 Q HN 0.590 nan 8.270 nan 0.000 0.518 525 G N 0.833 109.615 108.800 -0.031 0.000 2.211 525 G HA2 -0.223 3.738 3.960 0.002 0.000 0.201 525 G HA3 -0.223 3.738 3.960 0.002 0.000 0.201 525 G C 0.014 174.894 174.900 -0.034 0.000 0.997 525 G CA -0.510 44.573 45.100 -0.027 0.000 0.652 525 G HN 0.166 nan 8.290 nan 0.000 0.500 526 R N 2.103 122.575 120.500 -0.045 0.000 2.623 526 R HA 0.472 4.813 4.340 0.002 0.000 0.271 526 R C 1.517 177.789 176.300 -0.047 0.000 1.043 526 R CA 0.877 56.945 56.100 -0.053 0.000 1.083 526 R CB 0.387 30.644 30.300 -0.071 0.000 0.974 526 R HN 0.437 nan 8.270 nan 0.000 0.436 527 T N 1.023 115.549 114.554 -0.046 0.000 2.795 527 T HA 0.081 4.432 4.350 0.002 0.000 0.314 527 T C -1.666 173.008 174.700 -0.043 0.000 1.069 527 T CA -1.410 60.665 62.100 -0.041 0.000 1.071 527 T CB 0.791 69.632 68.868 -0.043 0.000 0.988 527 T HN 0.340 nan 8.240 nan 0.000 0.543 528 P HA -0.173 nan 4.420 nan 0.000 0.215 528 P C 1.837 179.122 177.300 -0.025 0.000 1.157 528 P CA 1.116 64.202 63.100 -0.024 0.000 0.874 528 P CB 0.014 31.715 31.700 0.002 0.000 0.790 529 Q N -0.400 119.388 119.800 -0.021 0.000 2.079 529 Q HA -0.229 4.112 4.340 0.002 0.000 0.200 529 Q C 2.200 178.180 176.000 -0.034 0.000 0.974 529 Q CA 1.628 57.437 55.803 0.011 0.000 0.840 529 Q CB -0.283 28.471 28.738 0.027 0.000 0.898 529 Q HN 0.339 nan 8.270 nan 0.000 0.430 530 Q N -0.328 119.432 119.800 -0.065 0.000 2.084 530 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 530 Q C 2.034 177.954 176.000 -0.133 0.000 0.978 530 Q CA 1.518 57.257 55.803 -0.108 0.000 0.844 530 Q CB -0.170 28.516 28.738 -0.086 0.000 0.898 530 Q HN 0.432 nan 8.270 nan 0.000 0.426 531 A N 0.147 122.901 122.820 -0.110 0.000 1.877 531 A HA -0.216 4.105 4.320 0.002 0.000 0.216 531 A C 2.303 179.780 177.584 -0.177 0.000 1.186 531 A CA 1.438 53.393 52.037 -0.137 0.000 0.620 531 A CB -1.028 17.901 19.000 -0.119 0.000 0.822 531 A HN 0.520 nan 8.150 nan 0.000 0.443 532 C N -0.841 118.384 119.300 -0.124 0.000 2.429 532 C HA -0.063 4.398 4.460 0.002 0.000 0.277 532 C C 2.704 177.662 174.990 -0.053 0.000 1.262 532 C CA 1.350 60.331 59.018 -0.063 0.000 1.733 532 C CB -1.012 26.799 27.740 0.119 0.000 2.010 532 C HN 0.742 nan 8.230 nan 0.000 0.483 533 K N 1.052 121.299 120.400 -0.254 0.000 2.026 533 K HA -0.222 4.100 4.320 0.002 0.000 0.208 533 K C 2.099 178.473 176.600 -0.377 0.000 1.048 533 K CA 1.834 57.691 56.287 -0.716 0.000 0.929 533 K CB -0.270 31.695 32.500 -0.892 0.000 0.713 533 K HN 0.586 nan 8.250 nan 0.000 0.439 534 E N -0.354 119.699 120.200 -0.245 0.000 2.150 534 E HA -0.149 4.202 4.350 0.002 0.000 0.193 534 E C 1.710 178.238 176.600 -0.120 0.000 0.985 534 E CA 0.868 57.170 56.400 -0.163 0.000 0.814 534 E CB -0.069 29.544 29.700 -0.144 0.000 0.752 534 E HN 0.429 nan 8.360 nan 0.000 0.466 535 A N 0.493 123.221 122.820 -0.154 0.000 1.898 535 A HA -0.112 4.210 4.320 0.002 0.000 0.216 535 A C 2.387 180.023 177.584 0.086 0.000 1.181 535 A CA 1.252 53.201 52.037 -0.148 0.000 0.620 535 A CB -0.658 18.026 19.000 -0.527 0.000 0.819 535 A HN 0.221 nan 8.150 nan 0.000 0.442 536 V N 0.281 120.317 119.914 0.203 0.000 2.332 536 V HA -0.294 3.828 4.120 0.002 0.000 0.248 536 V C 2.389 178.569 176.094 0.143 0.000 1.055 536 V CA 2.396 64.864 62.300 0.280 0.000 1.038 536 V CB -0.821 31.231 31.823 0.381 0.000 0.651 536 V HN 0.657 nan 8.190 nan 0.000 0.450 537 E N -0.536 119.693 120.200 0.049 0.000 2.204 537 E HA -0.240 4.111 4.350 0.002 0.000 0.195 537 E C 2.387 179.003 176.600 0.027 0.000 0.990 537 E CA 0.969 57.384 56.400 0.025 0.000 0.821 537 E CB -0.146 29.534 29.700 -0.034 0.000 0.750 537 E HN 0.457 nan 8.360 nan 0.000 0.477 538 R N 0.750 121.265 120.500 0.024 0.000 2.075 538 R HA -0.071 4.270 4.340 0.002 0.000 0.232 538 R C 2.230 178.559 176.300 0.048 0.000 1.126 538 R CA 0.911 57.025 56.100 0.022 0.000 0.963 538 R CB -0.049 30.255 30.300 0.006 0.000 0.858 538 R HN 0.133 nan 8.270 nan 0.000 0.435 539 I N 0.167 120.787 120.570 0.084 0.000 2.226 539 I HA -0.264 3.908 4.170 0.002 0.000 0.245 539 I C 2.141 178.295 176.117 0.062 0.000 1.100 539 I CA 0.989 62.340 61.300 0.085 0.000 1.374 539 I CB -0.177 37.896 38.000 0.121 0.000 1.057 539 I HN 0.057 nan 8.210 nan 0.000 0.413 540 V N 1.252 121.206 119.914 0.067 0.000 2.287 540 V HA -0.349 3.772 4.120 0.002 0.000 0.248 540 V C 2.570 178.688 176.094 0.039 0.000 1.053 540 V CA 2.212 64.546 62.300 0.056 0.000 1.027 540 V CB -0.737 31.126 31.823 0.067 0.000 0.646 540 V HN 0.459 nan 8.190 nan 0.000 0.447 541 K N -0.021 120.399 120.400 0.033 0.000 2.026 541 K HA -0.173 4.148 4.320 0.002 0.000 0.208 541 K C 2.094 178.706 176.600 0.021 0.000 1.048 541 K CA 1.926 58.226 56.287 0.022 0.000 0.929 541 K CB -0.256 32.253 32.500 0.015 0.000 0.713 541 K HN 0.437 nan 8.250 nan 0.000 0.439 542 I N 0.712 121.297 120.570 0.024 0.000 2.315 542 I HA -0.229 3.942 4.170 0.002 0.000 0.248 542 I C 2.223 178.351 176.117 0.019 0.000 1.117 542 I CA 0.576 61.889 61.300 0.021 0.000 1.404 542 I CB -0.046 37.970 38.000 0.026 0.000 1.071 542 I HN -0.002 nan 8.210 nan 0.000 0.419 543 V N 1.290 121.217 119.914 0.022 0.000 2.332 543 V HA -0.345 3.776 4.120 0.002 0.000 0.248 543 V C 2.312 178.414 176.094 0.013 0.000 1.055 543 V CA 2.335 64.644 62.300 0.015 0.000 1.038 543 V CB -0.866 30.967 31.823 0.016 0.000 0.651 543 V HN 0.574 nan 8.190 nan 0.000 0.450 544 N N 0.190 118.900 118.700 0.017 0.000 2.142 544 N HA -0.177 4.565 4.740 0.002 0.000 0.186 544 N C 2.058 177.575 175.510 0.012 0.000 1.023 544 N CA 1.332 54.391 53.050 0.015 0.000 0.852 544 N CB -0.020 38.477 38.487 0.017 0.000 0.998 544 N HN 0.450 nan 8.380 nan 0.000 0.424 545 R N 0.288 120.795 120.500 0.012 0.000 2.148 545 R HA 0.043 4.385 4.340 0.002 0.000 0.227 545 R C 1.728 178.033 176.300 0.009 0.000 1.103 545 R CA 0.788 56.894 56.100 0.010 0.000 0.983 545 R CB -0.020 30.286 30.300 0.009 0.000 0.874 545 R HN 0.241 nan 8.270 nan 0.000 0.451 546 R N -0.146 120.360 120.500 0.010 0.000 2.310 546 R HA 0.079 4.420 4.340 0.002 0.000 0.202 546 R C 0.699 177.004 176.300 0.008 0.000 0.933 546 R CA 0.503 56.608 56.100 0.009 0.000 1.054 546 R CB 0.518 30.824 30.300 0.010 0.000 0.985 546 R HN 0.318 nan 8.270 nan 0.000 0.489 547 G N 1.941 110.746 108.800 0.008 0.000 2.221 547 G HA2 -0.263 3.698 3.960 0.002 0.000 0.265 547 G HA3 -0.263 3.698 3.960 0.002 0.000 0.265 547 G C -0.121 174.782 174.900 0.006 0.000 1.041 547 G CA 0.231 45.335 45.100 0.007 0.000 0.807 547 G HN 0.097 nan 8.290 nan 0.000 0.502 548 K N -0.288 120.114 120.400 0.004 0.000 2.210 548 K HA 0.476 4.797 4.320 0.002 0.000 0.236 548 K C -0.115 176.484 176.600 -0.001 0.000 1.016 548 K CA -1.112 55.173 56.287 -0.002 0.000 0.913 548 K CB 0.724 33.219 32.500 -0.010 0.000 1.141 548 K HN 0.153 nan 8.250 nan 0.000 0.462 549 N N 1.592 120.288 118.700 -0.007 0.000 2.417 549 N HA 0.075 4.817 4.740 0.002 0.000 0.274 549 N C 0.571 176.078 175.510 -0.005 0.000 0.987 549 N CA -0.249 52.800 53.050 -0.002 0.000 0.912 549 N CB 1.094 39.580 38.487 -0.001 0.000 1.177 549 N HN 0.351 nan 8.380 nan 0.000 0.490 550 L N 4.331 125.559 121.223 0.009 0.000 2.187 550 L HA -0.086 4.255 4.340 0.002 0.000 0.213 550 L C 1.998 178.877 176.870 0.015 0.000 1.100 550 L CA 1.676 56.526 54.840 0.016 0.000 0.765 550 L CB -0.303 41.778 42.059 0.038 0.000 0.904 550 L HN 0.543 nan 8.230 nan 0.000 0.437 551 K N -0.268 120.141 120.400 0.014 0.000 2.360 551 K HA -0.129 4.192 4.320 0.002 0.000 0.201 551 K C 1.291 177.892 176.600 0.002 0.000 1.046 551 K CA 1.287 57.583 56.287 0.015 0.000 0.945 551 K CB -0.285 32.224 32.500 0.014 0.000 0.750 551 K HN 0.406 nan 8.250 nan 0.000 0.464 552 D N -0.154 120.232 120.400 -0.023 0.000 2.340 552 D HA 0.028 4.669 4.640 0.002 0.000 0.220 552 D C -0.051 176.167 176.300 -0.138 0.000 1.039 552 D CA 0.309 54.273 54.000 -0.059 0.000 0.866 552 D CB 0.413 41.166 40.800 -0.077 0.000 0.913 552 D HN 0.106 nan 8.370 nan 0.000 0.523 553 I N 0.816 121.334 120.570 -0.087 0.000 2.545 553 I HA 0.312 4.484 4.170 0.002 0.000 0.292 553 I C -0.279 175.891 176.117 0.088 0.000 1.040 553 I CA -0.803 60.424 61.300 -0.121 0.000 1.068 553 I CB 2.040 39.988 38.000 -0.087 0.000 1.251 553 I HN -0.248 nan 8.210 nan 0.000 0.424 554 Q N 4.558 124.538 119.800 0.299 0.000 2.323 554 Q HA 0.752 5.093 4.340 0.002 0.000 0.271 554 Q C -2.091 173.940 176.000 0.052 0.000 1.048 554 Q CA -0.496 55.391 55.803 0.140 0.000 0.792 554 Q CB 2.347 31.151 28.738 0.109 0.000 1.280 554 Q HN 0.456 nan 8.270 nan 0.000 0.441 555 V N 2.400 122.250 119.914 -0.106 0.000 2.851 555 V HA 0.930 5.052 4.120 0.002 0.000 0.307 555 V C -0.296 175.492 176.094 -0.510 0.000 1.129 555 V CA -0.284 61.834 62.300 -0.303 0.000 0.932 555 V CB 2.271 33.919 31.823 -0.292 0.000 1.024 555 V HN 0.828 nan 8.190 nan 0.000 0.426 556 G N 2.445 110.747 108.800 -0.830 0.000 2.524 556 G HA2 0.803 4.764 3.960 0.002 0.000 0.310 556 G HA3 0.803 4.764 3.960 0.002 0.000 0.310 556 G C -1.784 172.583 174.900 -0.888 0.000 1.279 556 G CA -0.420 44.011 45.100 -1.114 0.000 0.974 556 G HN 0.320 nan 8.290 nan 0.000 0.484 557 F N 0.592 120.399 119.950 -0.239 0.000 2.551 557 F HA 0.629 5.157 4.527 0.002 0.000 0.316 557 F C 0.418 176.194 175.800 -0.040 0.000 1.089 557 F CA -0.997 56.947 58.000 -0.092 0.000 0.915 557 F CB 2.316 41.299 39.000 -0.028 0.000 1.186 557 F HN 0.521 nan 8.300 nan 0.000 0.456 558 I N 0.536 121.202 120.570 0.160 0.000 2.689 558 I HA 1.025 5.197 4.170 0.002 0.000 0.299 558 I C -1.065 175.067 176.117 0.024 0.000 1.059 558 I CA -0.929 60.359 61.300 -0.020 0.000 1.055 558 I CB 2.090 40.020 38.000 -0.117 0.000 1.243 558 I HN 0.622 nan 8.210 nan 0.000 0.425 559 A N 4.707 127.519 122.820 -0.012 0.000 2.587 559 A HA 0.897 5.218 4.320 0.002 0.000 0.293 559 A C -1.859 175.757 177.584 0.052 0.000 1.087 559 A CA -0.581 51.470 52.037 0.022 0.000 0.692 559 A CB 2.098 21.102 19.000 0.007 0.000 1.291 559 A HN 0.791 nan 8.150 nan 0.000 0.407 560 L N 1.811 123.067 121.223 0.054 0.000 2.464 560 L HA 0.625 4.966 4.340 0.002 0.000 0.266 560 L C -0.744 176.157 176.870 0.053 0.000 0.965 560 L CA -0.354 54.537 54.840 0.085 0.000 0.833 560 L CB 2.016 44.121 42.059 0.076 0.000 1.296 560 L HN 0.985 nan 8.230 nan 0.000 0.405 561 N N 2.401 121.134 118.700 0.055 0.000 2.671 561 N HA 0.330 5.071 4.740 0.002 0.000 0.303 561 N C 0.466 175.995 175.510 0.031 0.000 1.277 561 N CA -0.624 52.444 53.050 0.030 0.000 0.933 561 N CB 0.490 38.989 38.487 0.020 0.000 1.190 561 N HN 0.437 nan 8.380 nan 0.000 0.600 562 K N -0.271 120.140 120.400 0.019 0.000 2.218 562 K HA -0.035 4.286 4.320 0.002 0.000 0.205 562 K C 0.754 177.370 176.600 0.027 0.000 1.046 562 K CA 1.518 57.815 56.287 0.017 0.000 0.933 562 K CB -0.119 32.387 32.500 0.011 0.000 0.728 562 K HN 0.596 nan 8.250 nan 0.000 0.454 563 K N -1.584 118.836 120.400 0.033 0.000 2.404 563 K HA 0.164 4.485 4.320 0.002 0.000 0.194 563 K C 0.570 177.207 176.600 0.061 0.000 1.023 563 K CA 0.502 56.812 56.287 0.039 0.000 1.094 563 K CB 0.563 33.081 32.500 0.031 0.000 0.841 563 K HN 0.310 nan 8.250 nan 0.000 0.523 564 G N 1.848 110.694 108.800 0.077 0.000 2.143 564 G HA2 -0.287 3.674 3.960 0.002 0.000 0.249 564 G HA3 -0.287 3.674 3.960 0.002 0.000 0.249 564 G C -0.387 174.615 174.900 0.170 0.000 0.981 564 G CA -0.025 45.148 45.100 0.121 0.000 0.665 564 G HN 0.390 nan 8.290 nan 0.000 0.528 565 E N -0.567 119.702 120.200 0.115 0.000 2.373 565 E HA 0.573 4.924 4.350 0.002 0.000 0.263 565 E C 0.194 176.880 176.600 0.143 0.000 1.073 565 E CA -0.075 56.370 56.400 0.075 0.000 0.894 565 E CB 0.495 30.195 29.700 0.000 0.000 1.008 565 E HN 0.706 nan 8.360 nan 0.000 0.420 566 Y N -1.308 119.016 120.300 0.040 0.000 2.644 566 Y HA 0.833 5.384 4.550 0.001 0.000 0.338 566 Y C -0.187 175.721 175.900 0.014 0.000 1.119 566 Y CA -1.006 57.109 58.100 0.024 0.000 1.060 566 Y CB 1.497 39.990 38.460 0.056 0.000 1.294 566 Y HN 0.577 nan 8.280 nan 0.000 0.472 567 G N -0.241 108.635 108.800 0.127 0.000 2.506 567 G HA2 0.771 4.733 3.960 0.002 0.000 0.292 567 G HA3 0.771 4.733 3.960 0.002 0.000 0.292 567 G C -2.143 172.702 174.900 -0.091 0.000 1.425 567 G CA -0.374 44.741 45.100 0.025 0.000 0.788 567 G HN 1.578 nan 8.290 nan 0.000 0.490 568 A N -1.104 121.707 122.820 -0.015 0.000 2.601 568 A HA 0.898 5.219 4.320 0.002 0.000 0.291 568 A C -2.127 175.632 177.584 0.292 0.000 1.075 568 A CA -0.584 51.456 52.037 0.006 0.000 0.671 568 A CB 1.545 20.337 19.000 -0.346 0.000 1.277 568 A HN 2.034 nan 8.150 nan 0.000 0.417 569 Y N -1.141 119.259 120.300 0.167 0.000 2.620 569 Y HA 0.506 5.058 4.550 0.003 0.000 0.331 569 Y C -0.273 175.724 175.900 0.161 0.000 1.173 569 Y CA -0.135 58.077 58.100 0.185 0.000 1.076 569 Y CB 1.728 40.273 38.460 0.142 0.000 1.336 569 Y HN 1.628 nan 8.280 nan 0.000 0.459 570 C N 2.306 121.602 119.300 -0.006 0.000 3.285 570 C HA 0.624 5.085 4.460 0.002 0.000 0.320 570 C C 0.873 175.910 174.990 0.079 0.000 1.411 570 C CA -0.837 58.184 59.018 0.006 0.000 1.429 570 C CB 0.722 28.445 27.740 -0.028 0.000 1.812 570 C HN 0.946 nan 8.230 nan 0.000 0.454 571 I N 0.505 121.113 120.570 0.063 0.000 2.235 571 I HA -0.040 4.131 4.170 0.002 0.000 0.241 571 I C 1.122 177.328 176.117 0.149 0.000 1.085 571 I CA 1.339 62.712 61.300 0.121 0.000 1.378 571 I CB -0.220 37.826 38.000 0.076 0.000 1.076 571 I HN 0.675 nan 8.210 nan 0.000 0.415 572 Q N 0.951 120.802 119.800 0.085 0.000 2.337 572 Q HA 0.202 4.543 4.340 0.002 0.000 0.266 572 Q C -0.951 174.989 176.000 -0.100 0.000 1.023 572 Q CA -0.851 54.963 55.803 0.019 0.000 0.829 572 Q CB 2.265 31.007 28.738 0.007 0.000 1.306 572 Q HN 0.034 nan 8.270 nan 0.000 0.449 573 D N 0.111 120.207 120.400 -0.506 0.000 2.506 573 D HA 0.110 4.751 4.640 0.002 0.000 0.234 573 D C 0.904 177.032 176.300 -0.287 0.000 1.143 573 D CA 2.180 55.693 54.000 -0.811 0.000 0.871 573 D CB 0.489 40.386 40.800 -1.505 0.000 1.190 573 D HN 0.766 nan 8.370 nan 0.000 0.459 574 G N 2.384 111.091 108.800 -0.154 0.000 2.184 574 G HA2 -0.230 3.732 3.960 0.002 0.000 0.206 574 G HA3 -0.230 3.732 3.960 0.002 0.000 0.206 574 G C 0.187 175.141 174.900 0.089 0.000 0.995 574 G CA -0.076 45.003 45.100 -0.034 0.000 0.651 574 G HN 0.504 nan 8.290 nan 0.000 0.511 575 F N 2.766 122.713 119.950 -0.006 0.000 2.438 575 F HA 0.668 5.197 4.527 0.002 0.000 0.356 575 F C 0.279 176.085 175.800 0.011 0.000 1.099 575 F CA -0.738 57.269 58.000 0.011 0.000 1.185 575 F CB 0.340 39.313 39.000 -0.046 0.000 1.115 575 F HN 0.193 nan 8.300 nan 0.000 0.526 576 N N 4.673 122.927 118.700 -0.744 0.000 2.545 576 N HA 0.707 5.448 4.740 0.002 0.000 0.289 576 N C -1.626 173.361 175.510 -0.872 0.000 1.279 576 N CA -0.736 51.943 53.050 -0.619 0.000 0.824 576 N CB 1.807 40.075 38.487 -0.365 0.000 1.395 576 N HN 0.481 nan 8.380 nan 0.000 0.526 577 F N -1.800 117.805 119.950 -0.576 0.000 2.662 577 F HA 0.879 5.407 4.527 0.003 0.000 0.312 577 F C -1.575 174.088 175.800 -0.227 0.000 1.113 577 F CA -1.369 56.381 58.000 -0.417 0.000 0.951 577 F CB 0.931 39.752 39.000 -0.298 0.000 1.344 577 F HN 0.418 nan 8.300 nan 0.000 0.462 578 A N 1.494 124.257 122.820 -0.094 0.000 2.330 578 A HA 0.815 5.136 4.320 0.002 0.000 0.327 578 A C -1.409 176.140 177.584 -0.057 0.000 1.155 578 A CA -0.818 51.118 52.037 -0.168 0.000 0.803 578 A CB 1.281 20.217 19.000 -0.108 0.000 1.208 578 A HN 0.966 nan 8.150 nan 0.000 0.477 579 V N 2.616 122.424 119.914 -0.176 0.000 2.495 579 V HA 0.488 4.609 4.120 0.002 0.000 0.298 579 V C -0.557 175.423 176.094 -0.189 0.000 1.031 579 V CA -0.604 61.571 62.300 -0.208 0.000 0.871 579 V CB 1.464 33.020 31.823 -0.445 0.000 0.988 579 V HN 0.941 nan 8.190 nan 0.000 0.432 580 H N 3.987 122.908 119.070 -0.250 0.000 2.609 580 H HA 0.690 5.248 4.556 0.003 0.000 0.344 580 H C -1.183 173.873 175.328 -0.453 0.000 1.040 580 H CA -0.787 55.019 56.048 -0.402 0.000 1.216 580 H CB 2.021 31.519 29.762 -0.441 0.000 1.529 580 H HN 0.985 nan 8.280 nan 0.000 0.519 581 D N 1.412 121.690 120.400 -0.204 0.000 2.958 581 D HA 0.082 4.723 4.640 0.002 0.000 0.306 581 D C 0.666 176.896 176.300 -0.117 0.000 1.226 581 D CA -0.537 53.401 54.000 -0.103 0.000 1.032 581 D CB 0.611 41.442 40.800 0.052 0.000 1.400 581 D HN 0.412 nan 8.370 nan 0.000 0.587 582 Q N -0.841 119.051 119.800 0.153 0.000 2.364 582 Q HA -0.001 4.340 4.340 0.002 0.000 0.207 582 Q C 1.269 177.309 176.000 0.067 0.000 0.970 582 Q CA 0.934 56.852 55.803 0.192 0.000 0.888 582 Q CB 0.005 28.877 28.738 0.223 0.000 0.951 582 Q HN 0.328 nan 8.270 nan 0.000 0.469 583 K N -0.496 119.909 120.400 0.010 0.000 2.366 583 K HA 0.072 4.393 4.320 0.002 0.000 0.198 583 K C 0.555 177.092 176.600 -0.107 0.000 1.044 583 K CA 0.491 56.764 56.287 -0.023 0.000 0.973 583 K CB 0.603 33.099 32.500 -0.007 0.000 0.767 583 K HN 0.241 nan 8.250 nan 0.000 0.475 584 G N 0.772 109.434 108.800 -0.230 0.000 2.334 584 G HA2 -0.149 3.812 3.960 0.002 0.000 0.315 584 G HA3 -0.149 3.812 3.960 0.002 0.000 0.315 584 G C -1.864 172.596 174.900 -0.733 0.000 1.284 584 G CA -1.002 43.829 45.100 -0.449 0.000 0.985 584 G HN 0.092 nan 8.290 nan 0.000 0.504 585 N N 0.615 118.803 118.700 -0.853 0.000 2.400 585 N HA 0.742 5.483 4.740 0.002 0.000 0.288 585 N C 0.156 175.442 175.510 -0.373 0.000 1.024 585 N CA -0.557 52.053 53.050 -0.734 0.000 0.894 585 N CB 0.868 38.917 38.487 -0.730 0.000 1.173 585 N HN 0.864 nan 8.380 nan 0.000 0.487 586 R N 1.822 122.148 120.500 -0.290 0.000 2.710 586 R HA 0.486 4.827 4.340 0.002 0.000 0.270 586 R C -1.730 174.413 176.300 -0.261 0.000 1.021 586 R CA -0.945 55.017 56.100 -0.230 0.000 0.889 586 R CB 0.705 30.890 30.300 -0.192 0.000 1.243 586 R HN 0.323 nan 8.270 nan 0.000 0.464 587 L N 1.587 122.662 121.223 -0.247 0.000 2.264 587 L HA 0.415 4.756 4.340 0.002 0.000 0.289 587 L C -0.433 176.206 176.870 -0.385 0.000 1.044 587 L CA 0.154 54.804 54.840 -0.316 0.000 0.807 587 L CB 1.145 43.072 42.059 -0.219 0.000 1.192 587 L HN 0.659 nan 8.230 nan 0.000 0.425 588 E N 2.181 121.982 120.200 -0.665 0.000 2.235 588 E HA 0.561 4.912 4.350 0.002 0.000 0.265 588 E C -0.943 175.344 176.600 -0.521 0.000 0.940 588 E CA -0.820 55.223 56.400 -0.595 0.000 0.819 588 E CB 1.742 31.036 29.700 -0.677 0.000 1.206 588 E HN 0.445 nan 8.360 nan 0.000 0.409 589 T N 3.382 117.823 114.554 -0.189 0.000 2.833 589 T HA 0.341 4.692 4.350 0.002 0.000 0.297 589 T C -2.175 172.603 174.700 0.130 0.000 1.015 589 T CA -1.258 60.819 62.100 -0.038 0.000 0.963 589 T CB 1.062 69.919 68.868 -0.018 0.000 0.955 589 T HN 0.329 nan 8.240 nan 0.000 0.449 590 P HA 0.446 nan 4.420 nan 0.000 0.279 590 P C 0.422 177.788 177.300 0.111 0.000 1.282 590 P CA -0.399 62.862 63.100 0.269 0.000 0.788 590 P CB 0.655 32.577 31.700 0.370 0.000 1.139 591 G N -0.728 108.025 108.800 -0.080 0.000 2.599 591 G HA2 0.547 4.509 3.960 0.002 0.000 0.264 591 G HA3 0.547 4.509 3.960 0.002 0.000 0.264 591 G C -0.957 173.446 174.900 -0.829 0.000 1.200 591 G CA -0.582 44.303 45.100 -0.358 0.000 0.896 591 G HN 0.529 nan 8.290 nan 0.000 0.536 592 F N -2.671 116.911 119.950 -0.614 0.000 2.601 592 F HA 0.708 5.235 4.527 -0.001 0.000 0.309 592 F C 0.609 176.349 175.800 -0.101 0.000 1.089 592 F CA -1.030 56.712 58.000 -0.429 0.000 0.940 592 F CB 1.492 40.395 39.000 -0.162 0.000 1.273 592 F HN 0.573 nan 8.300 nan 0.000 0.450 593 A N 1.429 124.367 122.820 0.196 0.000 1.975 593 A HA 0.182 4.504 4.320 0.002 0.000 0.215 593 A C 0.641 178.344 177.584 0.199 0.000 1.170 593 A CA 0.673 52.852 52.037 0.237 0.000 0.656 593 A CB -0.293 18.872 19.000 0.275 0.000 0.821 593 A HN 0.684 nan 8.150 nan 0.000 0.449 594 L N 1.353 122.743 121.223 0.279 0.000 2.312 594 L HA 0.397 4.738 4.340 0.002 0.000 0.287 594 L C -0.216 176.843 176.870 0.316 0.000 1.091 594 L CA -0.053 54.922 54.840 0.226 0.000 0.846 594 L CB -0.148 42.008 42.059 0.162 0.000 1.219 594 L HN 0.190 nan 8.230 nan 0.000 0.439 595 K N 0.000 120.527 120.400 0.212 0.000 2.780 595 K HA 0.000 4.321 4.320 0.002 0.000 0.191 595 K CA 0.000 56.414 56.287 0.212 0.000 0.838 595 K CB 0.000 32.568 32.500 0.114 0.000 1.064 595 K HN 0.000 nan 8.250 nan 0.000 0.543