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 1ye9_1_H DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.534 176.600 -0.109 0.000 0.988 309 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 309 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 310 L N 2.201 123.336 121.223 -0.146 0.000 2.551 310 L HA 0.020 4.352 4.340 -0.012 0.000 0.228 310 L C 2.652 179.446 176.870 -0.127 0.000 1.153 310 L CA 2.722 57.453 54.840 -0.182 0.000 0.851 310 L CB -0.624 41.235 42.059 -0.333 0.000 0.959 310 L HN 1.083 nan 8.230 nan 0.000 0.451 311 T N -3.349 111.148 114.554 -0.096 0.000 2.897 311 T HA -0.091 4.251 4.350 -0.012 0.000 0.271 311 T C 1.734 176.408 174.700 -0.045 0.000 1.084 311 T CA 1.353 63.416 62.100 -0.062 0.000 1.123 311 T CB -0.207 68.634 68.868 -0.045 0.000 0.865 311 T HN 0.395 nan 8.240 nan 0.000 0.496 312 G N 0.264 109.035 108.800 -0.049 0.000 2.570 312 G HA2 0.228 4.181 3.960 -0.012 0.000 0.209 312 G HA3 0.228 4.181 3.960 -0.012 0.000 0.209 312 G C 1.962 176.840 174.900 -0.036 0.000 1.168 312 G CA 0.701 45.779 45.100 -0.037 0.000 0.831 312 G HN 0.682 nan 8.290 nan 0.000 0.564 313 R N 0.148 120.617 120.500 -0.050 0.000 2.070 313 R HA 0.046 4.379 4.340 -0.012 0.000 0.233 313 R C 0.835 177.123 176.300 -0.019 0.000 1.137 313 R CA 1.849 57.925 56.100 -0.041 0.000 0.945 313 R CB -0.902 29.362 30.300 -0.060 0.000 0.845 313 R HN 0.387 nan 8.270 nan 0.000 0.430 314 D N -1.303 119.084 120.400 -0.021 0.000 2.336 314 D HA 0.276 4.909 4.640 -0.012 0.000 0.248 314 D C -2.199 174.117 176.300 0.027 0.000 1.326 314 D CA -2.288 51.731 54.000 0.033 0.000 0.973 314 D CB 1.925 42.806 40.800 0.135 0.000 1.255 314 D HN 0.031 nan 8.370 nan 0.000 0.558 315 P HA -0.017 nan 4.420 nan 0.000 0.225 315 P C 0.084 177.382 177.300 -0.004 0.000 1.148 315 P CA 0.721 63.812 63.100 -0.015 0.000 0.779 315 P CB 0.538 32.226 31.700 -0.020 0.000 0.780 316 D N -1.684 118.729 120.400 0.023 0.000 2.368 316 D HA 0.076 4.709 4.640 -0.012 0.000 0.218 316 D C 1.372 177.717 176.300 0.075 0.000 1.112 316 D CA -0.468 53.546 54.000 0.023 0.000 0.834 316 D CB -0.543 40.246 40.800 -0.018 0.000 0.953 316 D HN 0.088 nan 8.370 nan 0.000 0.505 317 F N 1.968 121.881 119.950 -0.062 0.000 2.039 317 F HA -0.363 4.155 4.527 -0.013 0.000 0.296 317 F C 2.241 178.104 175.800 0.105 0.000 1.119 317 F CA 2.084 60.078 58.000 -0.011 0.000 1.211 317 F CB -0.109 38.858 39.000 -0.055 0.000 0.956 317 F HN 0.149 nan 8.300 nan 0.000 0.496 318 H N -1.279 117.849 119.070 0.097 0.000 2.353 318 H HA -0.181 4.369 4.556 -0.011 0.000 0.300 318 H C 2.367 177.693 175.328 -0.004 0.000 1.090 318 H CA 1.070 57.124 56.048 0.009 0.000 1.327 318 H CB -0.261 29.563 29.762 0.104 0.000 1.383 318 H HN 0.253 nan 8.280 nan 0.000 0.508 319 R N 1.394 121.994 120.500 0.167 0.000 2.083 319 R HA -0.157 4.176 4.340 -0.012 0.000 0.237 319 R C 2.489 178.859 176.300 0.117 0.000 1.137 319 R CA 1.575 57.763 56.100 0.147 0.000 0.951 319 R CB -0.077 30.287 30.300 0.105 0.000 0.851 319 R HN 0.221 nan 8.270 nan 0.000 0.434 320 R N 0.486 121.001 120.500 0.025 0.000 2.061 320 R HA -0.131 4.202 4.340 -0.012 0.000 0.230 320 R C 2.052 178.347 176.300 -0.009 0.000 1.140 320 R CA 1.770 57.861 56.100 -0.014 0.000 0.940 320 R CB -0.323 29.938 30.300 -0.065 0.000 0.839 320 R HN 0.311 nan 8.270 nan 0.000 0.429 321 E N 0.546 120.638 120.200 -0.180 0.000 2.065 321 E HA -0.269 4.074 4.350 -0.012 0.000 0.201 321 E C 2.060 178.660 176.600 -0.000 0.000 1.016 321 E CA 1.872 58.165 56.400 -0.179 0.000 0.818 321 E CB -0.287 29.182 29.700 -0.385 0.000 0.749 321 E HN 0.259 nan 8.360 nan 0.000 0.453 322 L N 0.970 122.223 121.223 0.051 0.000 2.043 322 L HA -0.201 4.132 4.340 -0.012 0.000 0.212 322 L C 2.143 179.115 176.870 0.171 0.000 1.075 322 L CA 1.906 56.811 54.840 0.108 0.000 0.752 322 L CB -0.605 41.530 42.059 0.127 0.000 0.891 322 L HN 0.357 nan 8.230 nan 0.000 0.432 323 W N 0.721 122.036 121.300 0.024 0.000 2.378 323 W HA -0.180 4.476 4.660 -0.007 0.000 0.313 323 W C 2.223 178.763 176.519 0.035 0.000 1.197 323 W CA 1.889 59.258 57.345 0.039 0.000 1.304 323 W CB -0.322 29.166 29.460 0.047 0.000 1.148 323 W HN 0.302 nan 8.180 nan 0.000 0.494 324 E N 0.364 120.781 120.200 0.360 0.000 2.118 324 E HA -0.184 4.159 4.350 -0.012 0.000 0.195 324 E C 2.437 179.110 176.600 0.120 0.000 0.992 324 E CA 1.628 58.172 56.400 0.240 0.000 0.804 324 E CB -0.392 29.401 29.700 0.154 0.000 0.741 324 E HN 0.215 nan 8.360 nan 0.000 0.458 325 A N 1.013 123.887 122.820 0.089 0.000 1.859 325 A HA -0.252 4.061 4.320 -0.012 0.000 0.217 325 A C 2.166 179.806 177.584 0.094 0.000 1.198 325 A CA 1.705 53.785 52.037 0.070 0.000 0.629 325 A CB -0.791 18.248 19.000 0.064 0.000 0.830 325 A HN 0.205 nan 8.150 nan 0.000 0.446 326 I N -0.946 119.667 120.570 0.071 0.000 2.226 326 I HA -0.224 3.939 4.170 -0.012 0.000 0.245 326 I C 2.521 178.687 176.117 0.083 0.000 1.100 326 I CA 1.261 62.617 61.300 0.095 0.000 1.374 326 I CB -0.445 37.488 38.000 -0.111 0.000 1.057 326 I HN 0.251 nan 8.210 nan 0.000 0.413 327 E N 1.214 121.384 120.200 -0.050 0.000 2.072 327 E HA -0.340 4.003 4.350 -0.012 0.000 0.218 327 E C 2.299 178.940 176.600 0.067 0.000 1.051 327 E CA 2.147 58.550 56.400 0.005 0.000 0.880 327 E CB -0.711 29.037 29.700 0.079 0.000 0.783 327 E HN 0.499 nan 8.360 nan 0.000 0.473 328 A N -1.094 121.764 122.820 0.064 0.000 2.032 328 A HA -0.069 4.244 4.320 -0.012 0.000 0.221 328 A C 1.944 179.525 177.584 -0.006 0.000 1.165 328 A CA 2.854 54.912 52.037 0.034 0.000 0.645 328 A CB -0.434 18.581 19.000 0.026 0.000 0.807 328 A HN 0.520 nan 8.150 nan 0.000 0.453 329 G N -1.013 107.792 108.800 0.009 0.000 2.352 329 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.204 329 G HA3 -0.188 3.765 3.960 -0.012 0.000 0.204 329 G C -0.188 174.368 174.900 -0.573 0.000 1.004 329 G CA 0.148 45.086 45.100 -0.271 0.000 0.648 329 G HN 0.573 nan 8.290 nan 0.000 0.491 330 D N 2.255 122.525 120.400 -0.216 0.000 2.482 330 D HA 0.216 4.849 4.640 -0.012 0.000 0.244 330 D C 0.455 176.776 176.300 0.034 0.000 1.242 330 D CA 0.049 53.951 54.000 -0.163 0.000 1.097 330 D CB -0.941 39.815 40.800 -0.074 0.000 1.109 330 D HN 0.437 nan 8.370 nan 0.000 0.510 331 F N 1.554 121.479 119.950 -0.042 0.000 2.590 331 F HA 0.078 4.598 4.527 -0.012 0.000 0.389 331 F C -1.331 174.435 175.800 -0.057 0.000 1.049 331 F CA -1.997 55.979 58.000 -0.041 0.000 1.199 331 F CB -0.119 38.860 39.000 -0.035 0.000 1.058 331 F HN -0.054 nan 8.300 nan 0.000 0.556 332 P HA 0.039 nan 4.420 nan 0.000 0.267 332 P C -0.945 176.294 177.300 -0.101 0.000 1.205 332 P CA 0.231 63.314 63.100 -0.028 0.000 0.765 332 P CB 0.567 32.315 31.700 0.080 0.000 0.828 333 E N 2.084 122.089 120.200 -0.324 0.000 2.227 333 E HA 0.486 4.829 4.350 -0.012 0.000 0.268 333 E C -1.025 175.213 176.600 -0.602 0.000 0.907 333 E CA -0.595 55.648 56.400 -0.263 0.000 0.786 333 E CB 1.486 31.117 29.700 -0.114 0.000 1.191 333 E HN 0.386 nan 8.360 nan 0.000 0.411 334 Y N 0.137 120.446 120.300 0.016 0.000 2.470 334 Y HA 0.212 4.755 4.550 -0.012 0.000 0.341 334 Y C -0.369 175.535 175.900 0.007 0.000 1.021 334 Y CA -0.850 57.257 58.100 0.011 0.000 1.025 334 Y CB 2.073 40.539 38.460 0.010 0.000 1.266 334 Y HN 0.453 nan 8.280 nan 0.000 0.448 335 E N 3.268 123.552 120.200 0.140 0.000 2.109 335 E HA 0.362 4.705 4.350 -0.012 0.000 0.278 335 E C -1.457 175.194 176.600 0.084 0.000 0.954 335 E CA -0.973 55.472 56.400 0.076 0.000 0.779 335 E CB 1.003 30.723 29.700 0.033 0.000 1.093 335 E HN 0.608 nan 8.360 nan 0.000 0.401 336 L N 4.429 125.688 121.223 0.060 0.000 2.360 336 L HA 0.485 4.818 4.340 -0.012 0.000 0.276 336 L C -0.176 176.699 176.870 0.008 0.000 1.121 336 L CA 0.515 55.394 54.840 0.065 0.000 0.845 336 L CB 1.006 43.107 42.059 0.069 0.000 1.143 336 L HN 0.529 nan 8.230 nan 0.000 0.452 337 G N 4.918 113.768 108.800 0.083 0.000 2.638 337 G HA2 0.486 4.439 3.960 -0.012 0.000 0.302 337 G HA3 0.486 4.439 3.960 -0.012 0.000 0.302 337 G C -1.406 173.683 174.900 0.316 0.000 1.365 337 G CA -0.559 44.580 45.100 0.065 0.000 0.987 337 G HN 0.490 nan 8.290 nan 0.000 0.495 338 F N 0.953 120.908 119.950 0.008 0.000 2.415 338 F HA 0.328 4.848 4.527 -0.012 0.000 0.348 338 F C 0.735 176.539 175.800 0.006 0.000 1.119 338 F CA -0.955 57.047 58.000 0.003 0.000 1.069 338 F CB 1.898 40.897 39.000 -0.001 0.000 1.124 338 F HN 0.129 nan 8.300 nan 0.000 0.472 339 Q N 4.517 124.419 119.800 0.169 0.000 2.288 339 Q HA 0.431 4.764 4.340 -0.012 0.000 0.258 339 Q C -0.857 175.194 176.000 0.084 0.000 0.957 339 Q CA -0.262 55.603 55.803 0.104 0.000 0.919 339 Q CB 1.803 30.575 28.738 0.058 0.000 1.185 339 Q HN 0.570 nan 8.270 nan 0.000 0.408 340 L N 4.038 125.316 121.223 0.092 0.000 2.346 340 L HA 0.633 4.966 4.340 -0.012 0.000 0.274 340 L C -0.584 176.323 176.870 0.062 0.000 1.007 340 L CA -0.736 54.145 54.840 0.069 0.000 0.818 340 L CB 1.429 43.543 42.059 0.092 0.000 1.284 340 L HN 0.541 nan 8.230 nan 0.000 0.424 341 I N 3.020 123.613 120.570 0.038 0.000 2.571 341 I HA 0.316 4.479 4.170 -0.012 0.000 0.286 341 I C -2.246 173.888 176.117 0.028 0.000 1.134 341 I CA -1.466 59.870 61.300 0.060 0.000 1.052 341 I CB 2.142 40.184 38.000 0.070 0.000 1.237 341 I HN 0.378 nan 8.210 nan 0.000 0.435 342 P HA 0.096 nan 4.420 nan 0.000 0.269 342 P C 0.775 178.081 177.300 0.010 0.000 1.209 342 P CA -0.277 62.833 63.100 0.016 0.000 0.776 342 P CB 0.847 32.561 31.700 0.024 0.000 0.876 343 E N 2.173 122.372 120.200 -0.001 0.000 2.147 343 E HA -0.301 4.042 4.350 -0.012 0.000 0.199 343 E C 1.410 178.025 176.600 0.024 0.000 1.005 343 E CA 1.577 57.979 56.400 0.004 0.000 0.810 343 E CB 0.035 29.754 29.700 0.032 0.000 0.736 343 E HN 0.598 nan 8.360 nan 0.000 0.460 344 E N -0.040 120.186 120.200 0.043 0.000 2.427 344 E HA -0.151 4.192 4.350 -0.012 0.000 0.196 344 E C 0.511 177.149 176.600 0.062 0.000 1.028 344 E CA 0.947 57.388 56.400 0.068 0.000 0.864 344 E CB 0.035 29.773 29.700 0.064 0.000 0.813 344 E HN 0.259 nan 8.360 nan 0.000 0.514 345 D N 1.614 122.036 120.400 0.036 0.000 2.336 345 D HA -0.038 4.595 4.640 -0.012 0.000 0.229 345 D C 1.384 177.706 176.300 0.036 0.000 1.061 345 D CA 0.204 54.223 54.000 0.031 0.000 0.875 345 D CB 0.024 40.851 40.800 0.044 0.000 0.904 345 D HN 0.436 nan 8.370 nan 0.000 0.525 346 E N -0.261 119.886 120.200 -0.089 0.000 2.147 346 E HA -0.216 4.127 4.350 -0.012 0.000 0.199 346 E C 0.386 176.673 176.600 -0.521 0.000 1.005 346 E CA 1.123 57.285 56.400 -0.397 0.000 0.810 346 E CB 0.004 29.265 29.700 -0.732 0.000 0.736 346 E HN 0.305 nan 8.360 nan 0.000 0.460 347 F N -0.607 119.395 119.950 0.087 0.000 2.668 347 F HA 0.314 4.834 4.527 -0.012 0.000 0.301 347 F C 1.054 176.856 175.800 0.003 0.000 1.106 347 F CA -0.327 57.707 58.000 0.056 0.000 1.289 347 F CB 0.607 39.628 39.000 0.036 0.000 1.006 347 F HN -0.216 nan 8.300 nan 0.000 0.535 348 K N 0.282 120.706 120.400 0.039 0.000 2.522 348 K HA 0.143 4.456 4.320 -0.012 0.000 0.194 348 K C -0.398 175.956 176.600 -0.410 0.000 1.026 348 K CA 0.268 56.438 56.287 -0.195 0.000 1.119 348 K CB 0.068 32.364 32.500 -0.339 0.000 0.856 348 K HN 0.149 nan 8.250 nan 0.000 0.513 349 F N -0.452 119.385 119.950 -0.188 0.000 2.541 349 F HA 0.136 4.656 4.527 -0.012 0.000 0.331 349 F C 1.312 176.952 175.800 -0.267 0.000 1.057 349 F CA -0.991 56.802 58.000 -0.346 0.000 0.975 349 F CB 1.019 39.529 39.000 -0.816 0.000 1.246 349 F HN -0.194 nan 8.300 nan 0.000 0.484 350 D N 0.391 120.819 120.400 0.047 0.000 2.309 350 D HA -0.070 4.563 4.640 -0.012 0.000 0.212 350 D C -0.345 176.086 176.300 0.218 0.000 0.968 350 D CA 1.477 55.587 54.000 0.184 0.000 0.882 350 D CB -0.124 40.895 40.800 0.365 0.000 0.918 350 D HN 0.276 nan 8.370 nan 0.000 0.503 351 F N -2.191 117.859 119.950 0.168 0.000 2.754 351 F HA 0.424 4.944 4.527 -0.012 0.000 0.320 351 F C -0.744 175.071 175.800 0.025 0.000 1.156 351 F CA -1.532 56.496 58.000 0.046 0.000 0.950 351 F CB 0.798 39.767 39.000 -0.052 0.000 1.388 351 F HN -0.425 nan 8.300 nan 0.000 0.485 352 D N 1.526 122.044 120.400 0.196 0.000 2.225 352 D HA 0.248 4.881 4.640 -0.012 0.000 0.248 352 D C 0.960 177.289 176.300 0.048 0.000 1.096 352 D CA -0.137 53.902 54.000 0.064 0.000 0.863 352 D CB 1.689 42.538 40.800 0.082 0.000 1.156 352 D HN 0.726 nan 8.370 nan 0.000 0.450 353 L N 3.341 124.525 121.223 -0.065 0.000 2.191 353 L HA -0.129 4.204 4.340 -0.012 0.000 0.212 353 L C 1.826 178.664 176.870 -0.052 0.000 1.103 353 L CA 0.854 55.645 54.840 -0.082 0.000 0.769 353 L CB 0.004 41.952 42.059 -0.185 0.000 0.908 353 L HN 0.470 nan 8.230 nan 0.000 0.438 354 L N -1.071 120.136 121.223 -0.026 0.000 2.611 354 L HA 0.084 4.416 4.340 -0.012 0.000 0.229 354 L C 0.336 177.154 176.870 -0.086 0.000 1.137 354 L CA -0.208 54.658 54.840 0.043 0.000 0.901 354 L CB -0.214 41.978 42.059 0.222 0.000 1.098 354 L HN 0.062 nan 8.230 nan 0.000 0.456 355 D N 2.309 122.397 120.400 -0.519 0.000 2.411 355 D HA 0.120 4.753 4.640 -0.012 0.000 0.225 355 D C -1.617 174.436 176.300 -0.413 0.000 1.156 355 D CA -2.334 51.072 54.000 -0.990 0.000 0.874 355 D CB 1.379 41.289 40.800 -1.483 0.000 1.034 355 D HN -0.051 nan 8.370 nan 0.000 0.502 356 P HA -0.017 nan 4.420 nan 0.000 0.247 356 P C 0.710 177.926 177.300 -0.141 0.000 1.225 356 P CA 0.448 63.473 63.100 -0.125 0.000 0.768 356 P CB -0.209 31.465 31.700 -0.042 0.000 1.020 357 T N -4.255 110.185 114.554 -0.189 0.000 3.122 357 T HA 0.179 4.522 4.350 -0.012 0.000 0.250 357 T C 0.639 175.186 174.700 -0.256 0.000 1.067 357 T CA -0.171 61.826 62.100 -0.172 0.000 0.966 357 T CB -0.125 68.668 68.868 -0.125 0.000 1.002 357 T HN -0.112 nan 8.240 nan 0.000 0.542 358 K N 2.037 122.228 120.400 -0.349 0.000 2.324 358 K HA 0.541 4.854 4.320 -0.012 0.000 0.253 358 K C -0.690 175.701 176.600 -0.349 0.000 0.932 358 K CA -0.845 55.112 56.287 -0.550 0.000 0.799 358 K CB 2.585 34.530 32.500 -0.925 0.000 1.154 358 K HN 0.305 nan 8.250 nan 0.000 0.425 359 L N -0.051 121.086 121.223 -0.144 0.000 2.325 359 L HA 0.593 4.926 4.340 -0.012 0.000 0.279 359 L C -0.041 176.728 176.870 -0.168 0.000 1.054 359 L CA -0.441 54.325 54.840 -0.123 0.000 0.804 359 L CB 0.467 42.499 42.059 -0.044 0.000 1.200 359 L HN 0.471 nan 8.230 nan 0.000 0.436 360 I N 4.140 124.676 120.570 -0.057 0.000 2.421 360 I HA 0.230 4.393 4.170 -0.012 0.000 0.291 360 I C -1.851 174.308 176.117 0.069 0.000 1.089 360 I CA -1.446 59.895 61.300 0.069 0.000 1.354 360 I CB 0.516 38.527 38.000 0.017 0.000 1.413 360 I HN 0.533 nan 8.210 nan 0.000 0.513 361 P HA 0.056 nan 4.420 nan 0.000 0.271 361 P C 0.327 177.684 177.300 0.095 0.000 1.220 361 P CA -0.136 63.009 63.100 0.074 0.000 0.768 361 P CB 0.558 32.309 31.700 0.085 0.000 0.848 362 E N 2.783 123.021 120.200 0.065 0.000 2.118 362 E HA -0.212 4.130 4.350 -0.012 0.000 0.195 362 E C 1.309 177.952 176.600 0.072 0.000 0.992 362 E CA 1.150 57.590 56.400 0.066 0.000 0.804 362 E CB -0.107 29.622 29.700 0.048 0.000 0.741 362 E HN 0.625 nan 8.360 nan 0.000 0.458 363 E N 1.023 121.263 120.200 0.066 0.000 2.472 363 E HA -0.109 4.234 4.350 -0.012 0.000 0.200 363 E C 1.939 178.587 176.600 0.080 0.000 1.046 363 E CA 0.535 56.972 56.400 0.061 0.000 0.871 363 E CB -0.185 29.542 29.700 0.045 0.000 0.806 363 E HN 0.345 nan 8.360 nan 0.000 0.533 364 L N 0.204 121.500 121.223 0.122 0.000 2.262 364 L HA 0.099 4.432 4.340 -0.012 0.000 0.197 364 L C 0.632 177.600 176.870 0.163 0.000 1.073 364 L CA 0.335 55.269 54.840 0.157 0.000 0.800 364 L CB 0.453 42.672 42.059 0.267 0.000 0.987 364 L HN -0.139 nan 8.230 nan 0.000 0.470 365 V N 1.408 121.428 119.914 0.177 0.000 2.349 365 V HA 0.334 4.447 4.120 -0.012 0.000 0.284 365 V C -2.346 173.808 176.094 0.100 0.000 1.014 365 V CA -1.719 60.668 62.300 0.145 0.000 0.826 365 V CB 0.916 32.837 31.823 0.164 0.000 1.009 365 V HN -0.002 nan 8.190 nan 0.000 0.431 366 P HA 0.160 nan 4.420 nan 0.000 0.272 366 P C -0.316 177.024 177.300 0.066 0.000 1.223 366 P CA -0.060 63.078 63.100 0.063 0.000 0.784 366 P CB 1.260 32.989 31.700 0.050 0.000 0.923 367 V N 3.364 123.314 119.914 0.059 0.000 2.405 367 V HA 0.082 4.195 4.120 -0.012 0.000 0.264 367 V C 0.901 177.025 176.094 0.050 0.000 1.048 367 V CA 0.171 62.510 62.300 0.066 0.000 0.966 367 V CB -0.207 31.652 31.823 0.060 0.000 1.015 367 V HN 0.496 nan 8.190 nan 0.000 0.477 368 Q N 4.456 124.289 119.800 0.056 0.000 2.361 368 Q HA 0.308 4.641 4.340 -0.012 0.000 0.250 368 Q C 0.207 176.182 176.000 -0.041 0.000 1.023 368 Q CA -0.630 55.180 55.803 0.012 0.000 0.915 368 Q CB 0.563 29.309 28.738 0.014 0.000 1.238 368 Q HN 0.766 nan 8.270 nan 0.000 0.451 369 R N 1.082 121.558 120.500 -0.040 0.000 2.500 369 R HA -0.065 4.267 4.340 -0.012 0.000 0.281 369 R C -0.077 176.140 176.300 -0.139 0.000 0.953 369 R CA 0.108 56.168 56.100 -0.067 0.000 1.108 369 R CB 0.102 30.377 30.300 -0.042 0.000 0.901 369 R HN 0.396 nan 8.270 nan 0.000 0.410 370 V N 0.790 120.584 119.914 -0.200 0.000 3.221 370 V HA 0.382 4.494 4.120 -0.012 0.000 0.254 370 V C 0.498 176.459 176.094 -0.222 0.000 1.586 370 V CA 0.859 62.966 62.300 -0.322 0.000 1.074 370 V CB 1.151 32.515 31.823 -0.765 0.000 0.912 370 V HN 1.050 nan 8.190 nan 0.000 0.426 371 G N -0.074 108.642 108.800 -0.139 0.000 2.576 371 G HA2 0.553 4.506 3.960 -0.012 0.000 0.290 371 G HA3 0.553 4.506 3.960 -0.012 0.000 0.290 371 G C -1.895 172.996 174.900 -0.015 0.000 1.442 371 G CA -0.508 44.552 45.100 -0.067 0.000 0.792 371 G HN 0.031 nan 8.290 nan 0.000 0.491 372 K N -0.324 120.078 120.400 0.004 0.000 2.378 372 K HA 0.751 5.064 4.320 -0.012 0.000 0.252 372 K C -0.726 175.905 176.600 0.051 0.000 0.931 372 K CA -0.838 55.467 56.287 0.030 0.000 0.794 372 K CB 2.021 34.532 32.500 0.017 0.000 1.181 372 K HN 0.659 nan 8.250 nan 0.000 0.425 373 M N 3.953 123.608 119.600 0.091 0.000 2.464 373 M HA 0.489 4.962 4.480 -0.012 0.000 0.308 373 M C -1.889 174.491 176.300 0.134 0.000 1.127 373 M CA -0.685 54.679 55.300 0.106 0.000 0.913 373 M CB 2.047 34.720 32.600 0.122 0.000 1.689 373 M HN 0.321 nan 8.290 nan 0.000 0.445 374 V N 4.918 124.888 119.914 0.093 0.000 2.577 374 V HA 0.478 4.590 4.120 -0.012 0.000 0.303 374 V C -1.117 174.987 176.094 0.016 0.000 1.042 374 V CA -0.774 61.574 62.300 0.080 0.000 0.872 374 V CB 1.626 33.494 31.823 0.075 0.000 0.998 374 V HN 0.714 nan 8.190 nan 0.000 0.423 375 L N 5.338 126.577 121.223 0.026 0.000 2.255 375 L HA 0.477 4.810 4.340 -0.012 0.000 0.289 375 L C 0.736 177.424 176.870 -0.303 0.000 1.046 375 L CA 0.076 54.872 54.840 -0.073 0.000 0.816 375 L CB 0.823 42.895 42.059 0.021 0.000 1.197 375 L HN 0.911 nan 8.230 nan 0.000 0.427 376 N N 1.714 120.103 118.700 -0.517 0.000 2.159 376 N HA 0.138 4.871 4.740 -0.012 0.000 0.217 376 N C 0.138 175.199 175.510 -0.748 0.000 1.223 376 N CA -0.284 52.079 53.050 -1.145 0.000 0.896 376 N CB 0.652 38.435 38.487 -1.172 0.000 1.064 376 N HN 0.452 nan 8.380 nan 0.000 0.518 377 R N 0.397 120.636 120.500 -0.434 0.000 2.518 377 R HA 0.281 4.614 4.340 -0.012 0.000 0.287 377 R C -1.367 174.740 176.300 -0.321 0.000 1.135 377 R CA -0.561 55.338 56.100 -0.334 0.000 0.967 377 R CB 0.684 30.839 30.300 -0.243 0.000 1.212 377 R HN 0.017 nan 8.270 nan 0.000 0.422 378 N N 4.160 122.576 118.700 -0.474 0.000 2.416 378 N HA 0.153 4.886 4.740 -0.012 0.000 0.246 378 N C -2.159 173.156 175.510 -0.325 0.000 1.260 378 N CA -0.814 51.857 53.050 -0.633 0.000 0.897 378 N CB 0.492 37.942 38.487 -1.727 0.000 1.110 378 N HN 0.420 nan 8.380 nan 0.000 0.439 379 P HA 0.106 nan 4.420 nan 0.000 0.272 379 P C -0.047 177.323 177.300 0.117 0.000 1.240 379 P CA -0.190 62.924 63.100 0.022 0.000 0.791 379 P CB 1.021 32.774 31.700 0.088 0.000 0.978 380 D N -0.645 119.818 120.400 0.105 0.000 2.162 380 D HA -0.039 4.593 4.640 -0.012 0.000 0.203 380 D C 0.588 177.015 176.300 0.211 0.000 0.967 380 D CA 1.404 55.494 54.000 0.150 0.000 0.840 380 D CB 0.157 41.009 40.800 0.087 0.000 0.972 380 D HN 0.423 nan 8.370 nan 0.000 0.482 381 N N -0.327 118.486 118.700 0.187 0.000 2.519 381 N HA 0.008 4.741 4.740 -0.012 0.000 0.286 381 N C 0.097 175.753 175.510 0.243 0.000 1.079 381 N CA -0.317 52.862 53.050 0.214 0.000 0.878 381 N CB 1.244 39.835 38.487 0.174 0.000 1.375 381 N HN -0.188 nan 8.380 nan 0.000 0.514 382 F N 4.424 124.468 119.950 0.157 0.000 2.043 382 F HA -0.241 4.281 4.527 -0.008 0.000 0.297 382 F C 1.743 177.622 175.800 0.132 0.000 1.121 382 F CA 1.777 59.863 58.000 0.144 0.000 1.199 382 F CB -0.206 38.859 39.000 0.109 0.000 0.968 382 F HN 0.606 nan 8.300 nan 0.000 0.478 383 F N 0.985 121.162 119.950 0.377 0.000 2.043 383 F HA -0.222 4.301 4.527 -0.006 0.000 0.297 383 F C 2.379 178.217 175.800 0.063 0.000 1.121 383 F CA 2.065 60.201 58.000 0.227 0.000 1.199 383 F CB -1.084 38.023 39.000 0.178 0.000 0.968 383 F HN 0.028 nan 8.300 nan 0.000 0.478 384 A N -0.750 122.178 122.820 0.181 0.000 1.986 384 A HA -0.218 4.095 4.320 -0.012 0.000 0.220 384 A C 2.068 179.573 177.584 -0.132 0.000 1.171 384 A CA 2.280 54.341 52.037 0.040 0.000 0.640 384 A CB -0.662 18.418 19.000 0.133 0.000 0.811 384 A HN 0.663 nan 8.150 nan 0.000 0.451 385 E N -2.136 117.985 120.200 -0.132 0.000 2.288 385 E HA -0.036 4.307 4.350 -0.012 0.000 0.200 385 E C 1.906 178.370 176.600 -0.226 0.000 0.880 385 E CA 0.262 56.574 56.400 -0.147 0.000 0.971 385 E CB -0.058 29.598 29.700 -0.073 0.000 0.954 385 E HN 0.530 nan 8.360 nan 0.000 0.489 386 N N 1.478 119.959 118.700 -0.364 0.000 2.124 386 N HA -0.175 4.558 4.740 -0.012 0.000 0.188 386 N C 1.792 177.063 175.510 -0.398 0.000 1.045 386 N CA 1.578 54.337 53.050 -0.485 0.000 0.846 386 N CB -0.046 37.768 38.487 -1.120 0.000 1.020 386 N HN -0.073 nan 8.380 nan 0.000 0.432 387 E N 0.771 120.690 120.200 -0.469 0.000 2.058 387 E HA -0.121 4.222 4.350 -0.012 0.000 0.194 387 E C 1.695 178.101 176.600 -0.323 0.000 0.997 387 E CA 1.537 57.763 56.400 -0.290 0.000 0.801 387 E CB -0.253 29.284 29.700 -0.271 0.000 0.746 387 E HN 0.510 nan 8.360 nan 0.000 0.450 388 Q N -0.324 119.199 119.800 -0.461 0.000 2.482 388 Q HA 0.201 4.533 4.340 -0.012 0.000 0.209 388 Q C -0.080 175.794 176.000 -0.211 0.000 0.961 388 Q CA 0.209 55.802 55.803 -0.350 0.000 0.945 388 Q CB 0.367 28.866 28.738 -0.397 0.000 1.012 388 Q HN 0.214 nan 8.270 nan 0.000 0.515 389 A N 0.964 123.667 122.820 -0.194 0.000 2.407 389 A HA 0.545 4.858 4.320 -0.012 0.000 0.248 389 A C -0.223 177.244 177.584 -0.195 0.000 1.082 389 A CA -0.028 51.866 52.037 -0.238 0.000 0.785 389 A CB 0.444 19.273 19.000 -0.284 0.000 1.020 389 A HN 0.249 nan 8.150 nan 0.000 0.489 390 A N 2.020 124.678 122.820 -0.270 0.000 2.363 390 A HA 0.661 4.974 4.320 -0.012 0.000 0.296 390 A C -0.876 176.641 177.584 -0.111 0.000 1.237 390 A CA -0.402 51.587 52.037 -0.080 0.000 0.773 390 A CB 0.120 19.154 19.000 0.056 0.000 1.153 390 A HN 0.614 nan 8.150 nan 0.000 0.473 391 F N 1.174 121.201 119.950 0.127 0.000 2.421 391 F HA 0.609 5.128 4.527 -0.013 0.000 0.337 391 F C 0.436 176.295 175.800 0.098 0.000 1.105 391 F CA 0.035 58.103 58.000 0.113 0.000 1.049 391 F CB 1.644 40.663 39.000 0.031 0.000 1.139 391 F HN 0.729 nan 8.300 nan 0.000 0.479 392 H N 3.842 122.924 119.070 0.020 0.000 3.042 392 H HA 0.280 4.828 4.556 -0.012 0.000 0.345 392 H C -2.314 172.808 175.328 -0.343 0.000 1.052 392 H CA -1.712 54.123 56.048 -0.356 0.000 1.311 392 H CB 2.568 32.026 29.762 -0.506 0.000 1.810 392 H HN 0.201 nan 8.280 nan 0.000 0.505 393 P HA -0.025 nan 4.420 nan 0.000 0.226 393 P C 1.213 178.379 177.300 -0.223 0.000 1.153 393 P CA 1.312 64.135 63.100 -0.462 0.000 0.777 393 P CB 0.130 31.517 31.700 -0.521 0.000 0.794 394 G N -1.243 107.278 108.800 -0.464 0.000 2.679 394 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.212 394 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.212 394 G C 0.361 175.464 174.900 0.338 0.000 1.137 394 G CA 0.023 45.194 45.100 0.118 0.000 0.787 394 G HN 0.427 nan 8.290 nan 0.000 0.534 395 H N 0.575 119.770 119.070 0.208 0.000 3.008 395 H HA 0.406 4.955 4.556 -0.012 0.000 0.268 395 H C 0.453 175.812 175.328 0.052 0.000 1.323 395 H CA -0.730 55.390 56.048 0.121 0.000 1.401 395 H CB 0.235 30.064 29.762 0.112 0.000 1.556 395 H HN 0.352 nan 8.280 nan 0.000 0.502 396 I N -0.019 120.626 120.570 0.126 0.000 3.294 396 I HA 0.743 4.906 4.170 -0.012 0.000 0.311 396 I C -0.622 175.501 176.117 0.010 0.000 1.111 396 I CA -1.377 59.942 61.300 0.031 0.000 0.976 396 I CB 2.151 40.109 38.000 -0.070 0.000 1.260 396 I HN 0.149 nan 8.210 nan 0.000 0.474 397 V N -2.456 117.505 119.914 0.077 0.000 3.130 397 V HA 0.645 4.757 4.120 -0.012 0.000 0.310 397 V C -2.851 173.408 176.094 0.275 0.000 1.158 397 V CA -2.396 59.990 62.300 0.144 0.000 1.029 397 V CB 0.950 32.823 31.823 0.083 0.000 1.057 397 V HN 0.643 nan 8.190 nan 0.000 0.436 398 P HA 0.378 nan 4.420 nan 0.000 0.261 398 P C 0.917 178.232 177.300 0.025 0.000 1.183 398 P CA 1.810 64.987 63.100 0.128 0.000 0.761 398 P CB 0.636 32.380 31.700 0.075 0.000 0.785 399 G N 1.997 110.763 108.800 -0.058 0.000 2.352 399 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.204 399 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.204 399 G C -0.252 174.608 174.900 -0.066 0.000 1.004 399 G CA -0.463 44.607 45.100 -0.050 0.000 0.648 399 G HN 0.444 nan 8.290 nan 0.000 0.491 400 L N 0.685 121.884 121.223 -0.040 0.000 2.352 400 L HA 0.897 5.230 4.340 -0.012 0.000 0.269 400 L C -0.217 176.581 176.870 -0.119 0.000 1.034 400 L CA -0.901 53.886 54.840 -0.090 0.000 0.806 400 L CB 1.712 43.725 42.059 -0.076 0.000 1.244 400 L HN 0.158 nan 8.230 nan 0.000 0.447 401 D N -0.653 119.612 120.400 -0.224 0.000 2.671 401 D HA 0.409 5.042 4.640 -0.012 0.000 0.273 401 D C -1.261 174.836 176.300 -0.338 0.000 1.264 401 D CA -0.393 53.409 54.000 -0.331 0.000 0.788 401 D CB 1.701 42.413 40.800 -0.147 0.000 1.324 401 D HN 0.102 nan 8.370 nan 0.000 0.424 402 F N -0.126 119.883 119.950 0.098 0.000 2.377 402 F HA 0.601 5.121 4.527 -0.012 0.000 0.335 402 F C 1.493 177.324 175.800 0.052 0.000 1.099 402 F CA -0.326 57.708 58.000 0.056 0.000 1.072 402 F CB 1.090 40.130 39.000 0.068 0.000 1.417 402 F HN 0.226 nan 8.300 nan 0.000 0.495 403 T N -3.233 111.487 114.554 0.277 0.000 2.716 403 T HA 0.325 4.668 4.350 -0.012 0.000 0.286 403 T C -0.167 174.629 174.700 0.161 0.000 1.052 403 T CA -0.955 61.251 62.100 0.176 0.000 1.024 403 T CB 1.127 70.057 68.868 0.103 0.000 1.349 403 T HN 0.334 nan 8.240 nan 0.000 0.525 404 N N 1.538 120.318 118.700 0.132 0.000 2.421 404 N HA 0.106 4.839 4.740 -0.012 0.000 0.201 404 N C -0.158 175.421 175.510 0.115 0.000 1.198 404 N CA -0.017 53.101 53.050 0.113 0.000 0.838 404 N CB -0.467 38.084 38.487 0.107 0.000 1.011 404 N HN 0.664 nan 8.380 nan 0.000 0.463 405 D N 1.822 122.295 120.400 0.123 0.000 2.426 405 D HA -0.037 4.596 4.640 -0.012 0.000 0.261 405 D C -1.456 174.911 176.300 0.113 0.000 1.245 405 D CA -1.202 52.884 54.000 0.143 0.000 0.917 405 D CB 1.253 42.110 40.800 0.095 0.000 1.123 405 D HN 0.155 nan 8.370 nan 0.000 0.508 406 P HA -0.092 nan 4.420 nan 0.000 0.233 406 P C 1.454 178.790 177.300 0.060 0.000 1.167 406 P CA -0.031 63.109 63.100 0.067 0.000 0.770 406 P CB 0.474 32.193 31.700 0.032 0.000 0.837 407 L N 0.252 121.524 121.223 0.082 0.000 2.034 407 L HA -0.026 4.307 4.340 -0.012 0.000 0.203 407 L C 2.395 179.288 176.870 0.038 0.000 1.074 407 L CA 1.416 56.290 54.840 0.056 0.000 0.748 407 L CB -1.795 40.297 42.059 0.055 0.000 0.905 407 L HN -0.152 nan 8.230 nan 0.000 0.439 408 L N -0.291 120.948 121.223 0.028 0.000 2.051 408 L HA -0.269 4.064 4.340 -0.012 0.000 0.214 408 L C 2.456 179.298 176.870 -0.046 0.000 1.076 408 L CA 1.874 56.709 54.840 -0.007 0.000 0.758 408 L CB -1.031 41.029 42.059 0.003 0.000 0.890 408 L HN 0.414 nan 8.230 nan 0.000 0.433 409 Q N -0.086 119.694 119.800 -0.032 0.000 2.077 409 Q HA -0.179 4.154 4.340 -0.012 0.000 0.206 409 Q C 2.140 178.122 176.000 -0.030 0.000 0.989 409 Q CA 1.968 57.735 55.803 -0.061 0.000 0.853 409 Q CB -0.911 27.814 28.738 -0.021 0.000 0.907 409 Q HN 0.721 nan 8.270 nan 0.000 0.418 410 G N 0.250 109.058 108.800 0.012 0.000 2.403 410 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.216 410 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.216 410 G C 1.523 176.493 174.900 0.117 0.000 1.154 410 G CA 0.324 45.458 45.100 0.056 0.000 0.784 410 G HN 0.256 nan 8.290 nan 0.000 0.538 411 R N -0.301 120.256 120.500 0.094 0.000 2.154 411 R HA -0.015 4.318 4.340 -0.012 0.000 0.248 411 R C 2.369 178.798 176.300 0.215 0.000 1.155 411 R CA 0.857 57.071 56.100 0.189 0.000 0.979 411 R CB -0.342 30.056 30.300 0.163 0.000 0.869 411 R HN 0.344 nan 8.270 nan 0.000 0.452 412 L N -0.589 120.676 121.223 0.070 0.000 2.376 412 L HA -0.124 4.209 4.340 -0.012 0.000 0.219 412 L C 1.888 178.906 176.870 0.246 0.000 1.133 412 L CA 0.583 55.443 54.840 0.033 0.000 0.816 412 L CB -0.193 41.743 42.059 -0.205 0.000 0.933 412 L HN 0.205 nan 8.230 nan 0.000 0.449 413 F N -0.560 119.445 119.950 0.092 0.000 2.374 413 F HA -0.055 4.465 4.527 -0.012 0.000 0.291 413 F C 2.623 178.462 175.800 0.066 0.000 1.084 413 F CA 1.058 59.093 58.000 0.057 0.000 1.413 413 F CB -0.061 38.943 39.000 0.007 0.000 1.099 413 F HN -0.072 nan 8.300 nan 0.000 0.534 414 S N -0.576 115.111 115.700 -0.023 0.000 2.395 414 S HA -0.180 4.282 4.470 -0.012 0.000 0.225 414 S C 1.857 176.311 174.600 -0.243 0.000 1.027 414 S CA 1.009 59.065 58.200 -0.241 0.000 0.965 414 S CB -0.928 62.172 63.200 -0.167 0.000 0.812 414 S HN 0.497 nan 8.310 nan 0.000 0.482 415 Y N 1.385 121.765 120.300 0.134 0.000 2.680 415 Y HA 0.073 4.615 4.550 -0.012 0.000 0.303 415 Y C 2.652 178.308 175.900 -0.406 0.000 1.166 415 Y CA 1.031 59.275 58.100 0.240 0.000 1.344 415 Y CB -0.292 39.162 38.460 1.657 0.000 1.002 415 Y HN 0.308 nan 8.280 nan 0.000 0.537 416 T N -1.487 112.785 114.554 -0.469 0.000 3.056 416 T HA -0.078 4.265 4.350 -0.012 0.000 0.241 416 T C 1.447 175.911 174.700 -0.394 0.000 1.006 416 T CA 0.822 62.625 62.100 -0.495 0.000 1.115 416 T CB -0.090 68.505 68.868 -0.454 0.000 0.939 416 T HN 0.275 nan 8.240 nan 0.000 0.462 417 D N 0.839 120.960 120.400 -0.464 0.000 2.104 417 D HA -0.109 4.523 4.640 -0.012 0.000 0.194 417 D C 2.153 178.267 176.300 -0.309 0.000 0.994 417 D CA 1.615 55.359 54.000 -0.426 0.000 0.830 417 D CB -0.362 40.038 40.800 -0.667 0.000 0.959 417 D HN 0.257 nan 8.370 nan 0.000 0.452 418 T N -1.037 113.328 114.554 -0.315 0.000 2.915 418 T HA -0.102 4.241 4.350 -0.012 0.000 0.269 418 T C 1.614 176.156 174.700 -0.264 0.000 1.071 418 T CA 0.905 62.856 62.100 -0.248 0.000 1.132 418 T CB -0.153 68.571 68.868 -0.240 0.000 0.878 418 T HN 0.107 nan 8.240 nan 0.000 0.479 419 Q N 0.758 120.321 119.800 -0.395 0.000 2.226 419 Q HA -0.001 4.332 4.340 -0.012 0.000 0.204 419 Q C 2.217 177.996 176.000 -0.369 0.000 0.975 419 Q CA 0.772 56.242 55.803 -0.557 0.000 0.866 419 Q CB -0.457 27.514 28.738 -1.278 0.000 0.915 419 Q HN 0.484 nan 8.270 nan 0.000 0.440 420 I N 0.868 121.288 120.570 -0.251 0.000 2.286 420 I HA -0.207 3.956 4.170 -0.012 0.000 0.248 420 I C 2.309 178.393 176.117 -0.054 0.000 1.115 420 I CA 1.740 62.980 61.300 -0.100 0.000 1.392 420 I CB -1.331 36.632 38.000 -0.061 0.000 1.065 420 I HN 0.207 nan 8.210 nan 0.000 0.418 421 S N 0.041 115.696 115.700 -0.074 0.000 2.441 421 S HA -0.057 4.406 4.470 -0.012 0.000 0.224 421 S C 2.173 176.754 174.600 -0.032 0.000 1.043 421 S CA 0.113 58.292 58.200 -0.035 0.000 0.948 421 S CB -0.259 62.921 63.200 -0.034 0.000 0.810 421 S HN 0.324 nan 8.310 nan 0.000 0.504 422 R N 0.737 121.193 120.500 -0.073 0.000 2.092 422 R HA 0.209 4.541 4.340 -0.012 0.000 0.231 422 R C 1.253 177.526 176.300 -0.046 0.000 1.119 422 R CA 1.324 57.388 56.100 -0.060 0.000 0.970 422 R CB -0.148 30.095 30.300 -0.095 0.000 0.864 422 R HN 0.461 nan 8.270 nan 0.000 0.440 423 L N -0.920 120.258 121.223 -0.074 0.000 3.069 423 L HA 0.356 4.689 4.340 -0.012 0.000 0.271 423 L C 0.521 177.401 176.870 0.016 0.000 1.201 423 L CA 0.167 54.980 54.840 -0.046 0.000 1.015 423 L CB 1.334 43.350 42.059 -0.072 0.000 1.371 423 L HN 0.472 nan 8.230 nan 0.000 0.574 424 G N 0.496 109.335 108.800 0.064 0.000 2.198 424 G HA2 -0.032 3.920 3.960 -0.012 0.000 0.257 424 G HA3 -0.032 3.920 3.960 -0.012 0.000 0.257 424 G C 0.446 175.489 174.900 0.238 0.000 1.042 424 G CA 0.203 45.410 45.100 0.179 0.000 0.791 424 G HN 0.828 nan 8.290 nan 0.000 0.502 425 G N -1.665 107.234 108.800 0.165 0.000 2.361 425 G HA2 0.525 4.477 3.960 -0.012 0.000 0.331 425 G HA3 0.525 4.477 3.960 -0.012 0.000 0.331 425 G C -2.292 172.769 174.900 0.268 0.000 1.324 425 G CA 0.210 45.425 45.100 0.193 0.000 0.984 425 G HN 0.589 nan 8.290 nan 0.000 0.586 426 P HA 0.213 nan 4.420 nan 0.000 0.258 426 P C 0.201 177.648 177.300 0.245 0.000 1.416 426 P CA 0.117 63.403 63.100 0.310 0.000 0.927 426 P CB 0.105 31.911 31.700 0.176 0.000 1.444 427 N N 0.195 119.014 118.700 0.199 0.000 2.321 427 N HA 0.102 4.835 4.740 -0.012 0.000 0.242 427 N C 0.872 176.291 175.510 -0.151 0.000 1.141 427 N CA -0.258 52.786 53.050 -0.009 0.000 0.864 427 N CB -0.443 38.041 38.487 -0.005 0.000 1.100 427 N HN 0.254 nan 8.380 nan 0.000 0.510 428 F N 0.401 120.335 119.950 -0.026 0.000 2.502 428 F HA -0.005 4.514 4.527 -0.012 0.000 0.298 428 F C 2.186 177.914 175.800 -0.120 0.000 1.111 428 F CA 0.626 58.571 58.000 -0.093 0.000 1.445 428 F CB -0.541 38.426 39.000 -0.056 0.000 1.081 428 F HN 0.137 nan 8.300 nan 0.000 0.558 429 H N 0.269 118.856 119.070 -0.805 0.000 2.546 429 H HA 0.071 4.620 4.556 -0.012 0.000 0.277 429 H C 0.984 176.078 175.328 -0.391 0.000 1.004 429 H CA 1.300 56.956 56.048 -0.653 0.000 1.231 429 H CB -0.661 28.611 29.762 -0.817 0.000 1.382 429 H HN 0.516 nan 8.280 nan 0.000 0.580 430 E N 0.836 120.585 120.200 -0.752 0.000 2.442 430 E HA 0.157 4.500 4.350 -0.012 0.000 0.195 430 E C 0.362 176.813 176.600 -0.248 0.000 1.030 430 E CA -0.252 55.847 56.400 -0.501 0.000 0.869 430 E CB 0.428 29.851 29.700 -0.462 0.000 0.857 430 E HN 0.442 nan 8.360 nan 0.000 0.505 431 I N 1.922 122.366 120.570 -0.209 0.000 2.692 431 I HA -0.042 4.121 4.170 -0.012 0.000 0.284 431 I C -1.554 174.494 176.117 -0.115 0.000 1.159 431 I CA -1.557 59.665 61.300 -0.130 0.000 1.423 431 I CB 0.446 38.382 38.000 -0.106 0.000 1.380 431 I HN -0.184 nan 8.210 nan 0.000 0.580 432 P HA -0.233 nan 4.420 nan 0.000 0.214 432 P C 1.730 178.980 177.300 -0.083 0.000 1.169 432 P CA 1.364 64.423 63.100 -0.068 0.000 0.908 432 P CB 0.146 31.818 31.700 -0.047 0.000 0.791 433 I N -1.135 119.377 120.570 -0.097 0.000 2.700 433 I HA -0.178 3.985 4.170 -0.012 0.000 0.261 433 I C 1.209 177.240 176.117 -0.144 0.000 1.219 433 I CA 1.562 62.792 61.300 -0.117 0.000 1.463 433 I CB -0.366 37.552 38.000 -0.136 0.000 1.092 433 I HN -0.101 nan 8.210 nan 0.000 0.452 434 N N 0.173 118.789 118.700 -0.140 0.000 2.356 434 N HA 0.030 4.763 4.740 -0.012 0.000 0.178 434 N C 0.703 176.112 175.510 -0.169 0.000 1.075 434 N CA 0.081 53.039 53.050 -0.153 0.000 0.889 434 N CB -0.184 38.246 38.487 -0.095 0.000 0.999 434 N HN 0.273 nan 8.380 nan 0.000 0.464 435 R N 2.422 122.834 120.500 -0.148 0.000 2.502 435 R HA 0.071 4.404 4.340 -0.012 0.000 0.292 435 R C -2.197 174.051 176.300 -0.087 0.000 0.998 435 R CA -0.956 55.062 56.100 -0.136 0.000 1.056 435 R CB 0.235 30.505 30.300 -0.049 0.000 0.939 435 R HN -0.043 nan 8.270 nan 0.000 0.411 436 P HA -0.031 nan 4.420 nan 0.000 0.269 436 P C 0.217 177.559 177.300 0.069 0.000 1.217 436 P CA 0.094 63.180 63.100 -0.024 0.000 0.783 436 P CB 0.684 32.387 31.700 0.004 0.000 0.898 437 T N -3.252 111.324 114.554 0.037 0.000 3.060 437 T HA 0.078 4.421 4.350 -0.012 0.000 0.249 437 T C 0.914 175.638 174.700 0.040 0.000 1.079 437 T CA -0.052 62.069 62.100 0.035 0.000 1.013 437 T CB -1.041 67.833 68.868 0.009 0.000 0.975 437 T HN 0.552 nan 8.240 nan 0.000 0.518 438 C N 1.198 120.534 119.300 0.060 0.000 2.517 438 C HA 0.750 5.203 4.460 -0.012 0.000 0.357 438 C C -2.358 172.666 174.990 0.058 0.000 1.485 438 C CA -2.265 56.785 59.018 0.053 0.000 2.148 438 C CB -0.491 27.282 27.740 0.056 0.000 2.019 438 C HN 0.197 nan 8.230 nan 0.000 0.576 439 P HA 0.384 nan 4.420 nan 0.000 0.275 439 P C -1.350 175.982 177.300 0.053 0.000 1.227 439 P CA 0.225 63.336 63.100 0.018 0.000 0.781 439 P CB -0.021 31.759 31.700 0.134 0.000 0.906 440 Y N -0.526 119.666 120.300 -0.181 0.000 2.386 440 Y HA 0.743 5.285 4.550 -0.012 0.000 0.334 440 Y C -0.800 174.738 175.900 -0.603 0.000 1.002 440 Y CA -1.138 56.825 58.100 -0.228 0.000 1.068 440 Y CB 1.247 39.590 38.460 -0.196 0.000 1.203 440 Y HN 0.377 nan 8.280 nan 0.000 0.443 441 H N 2.250 121.345 119.070 0.043 0.000 2.894 441 H HA 0.660 5.209 4.556 -0.012 0.000 0.367 441 H C -0.976 174.300 175.328 -0.087 0.000 1.144 441 H CA -0.928 55.093 56.048 -0.046 0.000 1.180 441 H CB 1.944 31.644 29.762 -0.103 0.000 1.758 441 H HN 0.862 nan 8.280 nan 0.000 0.541 442 N N -0.053 118.599 118.700 -0.080 0.000 3.449 442 N HA 0.201 4.933 4.740 -0.012 0.000 0.312 442 N C -1.234 174.039 175.510 -0.394 0.000 1.557 442 N CA -0.879 52.058 53.050 -0.188 0.000 0.864 442 N CB 0.725 39.206 38.487 -0.009 0.000 1.799 442 N HN 0.330 nan 8.380 nan 0.000 0.554 443 F N -0.388 119.595 119.950 0.054 0.000 2.668 443 F HA 0.395 4.914 4.527 -0.012 0.000 0.301 443 F C 0.380 176.215 175.800 0.058 0.000 1.106 443 F CA -0.382 57.649 58.000 0.053 0.000 1.289 443 F CB 0.117 39.144 39.000 0.044 0.000 1.006 443 F HN 0.139 nan 8.300 nan 0.000 0.535 444 Q N 1.603 121.499 119.800 0.160 0.000 2.364 444 Q HA 0.346 4.679 4.340 -0.012 0.000 0.267 444 Q C 0.082 176.147 176.000 0.107 0.000 0.999 444 Q CA 0.087 55.960 55.803 0.117 0.000 0.886 444 Q CB 0.928 29.703 28.738 0.062 0.000 1.243 444 Q HN 0.076 nan 8.270 nan 0.000 0.415 445 R N 1.760 122.322 120.500 0.103 0.000 2.808 445 R HA 0.384 4.717 4.340 -0.012 0.000 0.272 445 R C -0.647 175.701 176.300 0.079 0.000 0.995 445 R CA -0.632 55.523 56.100 0.092 0.000 0.917 445 R CB 1.264 31.623 30.300 0.098 0.000 1.217 445 R HN 0.722 nan 8.270 nan 0.000 0.471 446 D N -0.254 120.188 120.400 0.070 0.000 3.563 446 D HA -0.126 4.507 4.640 -0.012 0.000 0.237 446 D C 0.209 176.549 176.300 0.066 0.000 1.680 446 D CA 1.851 55.887 54.000 0.060 0.000 1.151 446 D CB -0.952 39.881 40.800 0.054 0.000 0.751 446 D HN 0.875 nan 8.370 nan 0.000 0.930 447 G N -1.204 107.631 108.800 0.058 0.000 2.712 447 G HA2 0.245 4.198 3.960 -0.012 0.000 0.686 447 G HA3 0.245 4.198 3.960 -0.012 0.000 0.686 447 G C -0.259 174.678 174.900 0.062 0.000 1.181 447 G CA 0.037 45.178 45.100 0.068 0.000 0.762 447 G HN 0.779 nan 8.290 nan 0.000 0.641 448 M N 1.451 121.086 119.600 0.057 0.000 2.252 448 M HA 0.451 4.924 4.480 -0.012 0.000 0.329 448 M C 1.270 177.623 176.300 0.088 0.000 1.101 448 M CA 1.263 56.556 55.300 -0.012 0.000 1.117 448 M CB -0.455 32.097 32.600 -0.080 0.000 1.563 448 M HN 1.265 nan 8.290 nan 0.000 0.445 449 H N -0.219 118.864 119.070 0.022 0.000 2.770 449 H HA -0.185 4.363 4.556 -0.013 0.000 0.309 449 H C -0.440 174.886 175.328 -0.004 0.000 1.206 449 H CA 0.693 56.748 56.048 0.012 0.000 1.147 449 H CB -1.675 28.095 29.762 0.013 0.000 1.422 449 H HN 0.579 nan 8.280 nan 0.000 0.420 450 R N 1.061 121.616 120.500 0.091 0.000 2.449 450 R HA 0.088 4.421 4.340 -0.012 0.000 0.296 450 R C 0.950 177.269 176.300 0.032 0.000 1.047 450 R CA 0.136 56.267 56.100 0.051 0.000 1.018 450 R CB 0.374 30.701 30.300 0.045 0.000 0.962 450 R HN 0.306 nan 8.270 nan 0.000 0.428 451 M N 2.602 122.203 119.600 0.002 0.000 2.556 451 M HA 0.228 4.701 4.480 -0.012 0.000 0.259 451 M C 0.960 177.259 176.300 -0.001 0.000 1.175 451 M CA 0.944 56.242 55.300 -0.003 0.000 1.202 451 M CB -0.958 31.625 32.600 -0.028 0.000 1.298 451 M HN 0.723 nan 8.290 nan 0.000 0.492 452 G N 2.661 111.459 108.800 -0.002 0.000 2.202 452 G HA2 0.239 4.191 3.960 -0.012 0.000 0.251 452 G HA3 0.239 4.191 3.960 -0.012 0.000 0.251 452 G C -0.166 174.743 174.900 0.015 0.000 1.219 452 G CA -0.197 44.908 45.100 0.008 0.000 0.943 452 G HN 0.358 nan 8.290 nan 0.000 0.465 453 I N 2.992 123.567 120.570 0.008 0.000 2.313 453 I HA 0.069 4.232 4.170 -0.012 0.000 0.286 453 I C -0.277 175.849 176.117 0.015 0.000 1.091 453 I CA -0.521 60.788 61.300 0.014 0.000 1.216 453 I CB 0.624 38.630 38.000 0.009 0.000 1.434 453 I HN 0.418 nan 8.210 nan 0.000 0.487 454 D N 3.411 123.825 120.400 0.024 0.000 2.425 454 D HA 0.038 4.671 4.640 -0.012 0.000 0.247 454 D C 1.328 177.643 176.300 0.026 0.000 1.147 454 D CA 0.439 54.455 54.000 0.026 0.000 0.879 454 D CB 1.095 41.917 40.800 0.038 0.000 1.179 454 D HN 0.560 nan 8.370 nan 0.000 0.456 455 T N -0.917 113.648 114.554 0.018 0.000 3.023 455 T HA 0.015 4.357 4.350 -0.012 0.000 0.253 455 T C 0.786 175.499 174.700 0.021 0.000 1.038 455 T CA -0.601 61.509 62.100 0.016 0.000 0.962 455 T CB 0.011 68.881 68.868 0.003 0.000 1.018 455 T HN 0.190 nan 8.240 nan 0.000 0.521 456 N N 3.363 122.078 118.700 0.024 0.000 2.412 456 N HA 0.076 4.809 4.740 -0.012 0.000 0.258 456 N C -1.643 173.901 175.510 0.056 0.000 1.236 456 N CA -1.330 51.741 53.050 0.034 0.000 0.882 456 N CB 1.475 39.978 38.487 0.027 0.000 1.066 456 N HN 0.056 nan 8.380 nan 0.000 0.465 457 P HA 0.035 nan 4.420 nan 0.000 0.222 457 P C -0.649 176.703 177.300 0.087 0.000 1.147 457 P CA 0.805 63.945 63.100 0.067 0.000 0.790 457 P CB 0.261 31.995 31.700 0.058 0.000 0.780 458 A N 0.678 123.536 122.820 0.064 0.000 2.318 458 A HA 0.396 4.709 4.320 -0.012 0.000 0.324 458 A C 0.524 178.204 177.584 0.160 0.000 1.170 458 A CA -0.712 51.318 52.037 -0.012 0.000 0.810 458 A CB 0.170 18.974 19.000 -0.327 0.000 1.198 458 A HN 0.238 nan 8.150 nan 0.000 0.484 459 N N 0.714 119.556 118.700 0.237 0.000 2.214 459 N HA 0.259 4.992 4.740 -0.012 0.000 0.214 459 N C -0.277 175.439 175.510 0.343 0.000 1.132 459 N CA -0.248 53.025 53.050 0.372 0.000 0.856 459 N CB 0.166 38.818 38.487 0.274 0.000 1.020 459 N HN 0.730 nan 8.380 nan 0.000 0.509 460 Y N -0.244 120.023 120.300 -0.054 0.000 2.790 460 Y HA 0.762 5.304 4.550 -0.012 0.000 0.323 460 Y C -1.153 174.190 175.900 -0.929 0.000 1.230 460 Y CA -1.360 56.495 58.100 -0.409 0.000 1.121 460 Y CB 1.032 39.381 38.460 -0.185 0.000 1.328 460 Y HN 0.048 nan 8.280 nan 0.000 0.514 461 E N -0.393 119.461 120.200 -0.577 0.000 2.649 461 E HA 0.385 4.728 4.350 -0.012 0.000 0.308 461 E C -3.427 173.061 176.600 -0.188 0.000 1.017 461 E CA -1.430 54.642 56.400 -0.547 0.000 0.848 461 E CB 0.637 29.780 29.700 -0.928 0.000 1.240 461 E HN 0.591 nan 8.360 nan 0.000 0.421 462 P HA 0.395 nan 4.420 nan 0.000 0.275 462 P C -1.162 176.121 177.300 -0.027 0.000 1.227 462 P CA -0.339 62.708 63.100 -0.089 0.000 0.781 462 P CB 0.500 32.176 31.700 -0.039 0.000 0.906 463 N N -1.243 117.378 118.700 -0.133 0.000 2.260 463 N HA 0.308 5.040 4.740 -0.012 0.000 0.293 463 N C 0.186 175.672 175.510 -0.040 0.000 1.058 463 N CA -0.744 52.232 53.050 -0.123 0.000 0.824 463 N CB 1.563 39.659 38.487 -0.651 0.000 1.551 463 N HN 0.159 nan 8.380 nan 0.000 0.475 464 S N 1.564 117.289 115.700 0.042 0.000 2.535 464 S HA 0.001 4.464 4.470 -0.012 0.000 0.214 464 S C 1.388 176.020 174.600 0.052 0.000 0.980 464 S CA -0.000 58.225 58.200 0.042 0.000 0.907 464 S CB -0.815 62.415 63.200 0.051 0.000 0.790 464 S HN 0.720 nan 8.310 nan 0.000 0.510 465 I N -1.278 119.323 120.570 0.052 0.000 3.251 465 I HA 0.349 4.512 4.170 -0.012 0.000 0.277 465 I C 0.923 177.074 176.117 0.058 0.000 1.268 465 I CA 0.595 61.933 61.300 0.062 0.000 1.449 465 I CB -0.360 37.693 38.000 0.088 0.000 1.083 465 I HN 0.205 nan 8.210 nan 0.000 0.464 466 N N 1.185 119.922 118.700 0.061 0.000 2.571 466 N HA 0.116 4.849 4.740 -0.012 0.000 0.298 466 N C -0.578 175.060 175.510 0.213 0.000 1.671 466 N CA -0.219 52.901 53.050 0.116 0.000 0.900 466 N CB 0.009 38.565 38.487 0.114 0.000 1.365 466 N HN 0.128 nan 8.380 nan 0.000 0.493 467 D N 0.243 120.744 120.400 0.169 0.000 2.882 467 D HA -0.253 4.380 4.640 -0.012 0.000 0.229 467 D C -0.024 176.326 176.300 0.084 0.000 1.167 467 D CA 1.172 55.298 54.000 0.210 0.000 0.759 467 D CB -1.179 39.872 40.800 0.417 0.000 1.088 467 D HN 0.601 nan 8.370 nan 0.000 0.425 468 N N -2.176 116.533 118.700 0.015 0.000 2.828 468 N HA -0.230 4.503 4.740 -0.012 0.000 0.248 468 N C -0.966 174.482 175.510 -0.104 0.000 1.044 468 N CA 1.293 54.287 53.050 -0.094 0.000 0.851 468 N CB -0.883 37.491 38.487 -0.189 0.000 1.136 468 N HN 0.539 nan 8.380 nan 0.000 0.572 469 W N 0.452 121.793 121.300 0.068 0.000 2.316 469 W HA 0.444 5.096 4.660 -0.012 0.000 0.321 469 W C -1.897 174.646 176.519 0.039 0.000 1.203 469 W CA -1.661 55.708 57.345 0.040 0.000 1.214 469 W CB 0.517 29.958 29.460 -0.031 0.000 1.169 469 W HN -0.018 nan 8.180 nan 0.000 0.561 470 P HA 0.178 nan 4.420 nan 0.000 0.280 470 P C -0.255 177.091 177.300 0.076 0.000 1.244 470 P CA -0.373 62.820 63.100 0.154 0.000 0.784 470 P CB 0.681 32.368 31.700 -0.023 0.000 0.913 471 R N 2.109 122.526 120.500 -0.138 0.000 2.528 471 R HA 0.256 4.588 4.340 -0.012 0.000 0.271 471 R C 0.649 176.886 176.300 -0.106 0.000 1.056 471 R CA -0.576 55.335 56.100 -0.314 0.000 1.117 471 R CB 0.675 30.484 30.300 -0.818 0.000 1.085 471 R HN 0.569 nan 8.270 nan 0.000 0.530 472 E N 0.729 120.882 120.200 -0.077 0.000 2.391 472 E HA 0.160 4.503 4.350 -0.012 0.000 0.255 472 E C -0.486 176.100 176.600 -0.022 0.000 1.187 472 E CA -0.140 56.253 56.400 -0.013 0.000 0.941 472 E CB 0.426 30.123 29.700 -0.005 0.000 1.010 472 E HN 0.343 nan 8.360 nan 0.000 0.458 473 T N 1.806 116.370 114.554 0.016 0.000 2.879 473 T HA 0.355 4.698 4.350 -0.012 0.000 0.290 473 T C -2.472 172.242 174.700 0.024 0.000 0.993 473 T CA -1.473 60.639 62.100 0.020 0.000 0.975 473 T CB 1.513 70.408 68.868 0.045 0.000 0.981 473 T HN 0.288 nan 8.240 nan 0.000 0.439 474 P HA 0.299 nan 4.420 nan 0.000 0.272 474 P C -2.540 174.768 177.300 0.013 0.000 1.223 474 P CA -1.354 61.752 63.100 0.010 0.000 0.784 474 P CB -0.358 31.344 31.700 0.003 0.000 0.923 475 P HA 0.269 nan 4.420 nan 0.000 0.268 475 P C -0.078 177.219 177.300 -0.006 0.000 1.205 475 P CA 0.366 63.461 63.100 -0.009 0.000 0.771 475 P CB 0.618 32.299 31.700 -0.032 0.000 0.858 476 G N 2.170 110.967 108.800 -0.005 0.000 2.684 476 G HA2 0.459 4.412 3.960 -0.012 0.000 0.290 476 G HA3 0.459 4.412 3.960 -0.012 0.000 0.290 476 G C -2.081 172.818 174.900 -0.002 0.000 1.425 476 G CA -0.911 44.189 45.100 0.000 0.000 0.822 476 G HN 0.191 nan 8.290 nan 0.000 0.482 477 P HA -0.045 nan 4.420 nan 0.000 0.217 477 P C 0.264 177.568 177.300 0.006 0.000 1.148 477 P CA 1.340 64.441 63.100 0.002 0.000 0.828 477 P CB 0.320 32.023 31.700 0.005 0.000 0.783 478 K N -1.928 118.479 120.400 0.011 0.000 2.557 478 K HA 0.393 4.706 4.320 -0.012 0.000 0.257 478 K C -0.589 176.025 176.600 0.023 0.000 0.933 478 K CA -0.706 55.591 56.287 0.017 0.000 0.820 478 K CB 1.328 33.838 32.500 0.016 0.000 1.330 478 K HN -0.396 nan 8.250 nan 0.000 0.432 479 R N 0.154 120.672 120.500 0.031 0.000 3.776 479 R HA -0.119 4.214 4.340 -0.012 0.000 0.312 479 R C -0.151 176.174 176.300 0.042 0.000 1.181 479 R CA 1.169 57.292 56.100 0.039 0.000 0.836 479 R CB -2.199 28.122 30.300 0.036 0.000 1.324 479 R HN 0.873 nan 8.270 nan 0.000 0.501 480 G N -1.381 107.442 108.800 0.038 0.000 2.502 480 G HA2 0.584 4.537 3.960 -0.012 0.000 0.305 480 G HA3 0.584 4.537 3.960 -0.012 0.000 0.305 480 G C 0.379 175.312 174.900 0.056 0.000 1.190 480 G CA -0.127 44.994 45.100 0.035 0.000 0.933 480 G HN 0.317 nan 8.290 nan 0.000 0.503 481 G N -1.371 107.461 108.800 0.055 0.000 2.539 481 G HA2 0.413 4.366 3.960 -0.012 0.000 0.258 481 G HA3 0.413 4.366 3.960 -0.012 0.000 0.258 481 G C -0.791 174.172 174.900 0.106 0.000 1.202 481 G CA -0.571 44.584 45.100 0.090 0.000 0.851 481 G HN 0.453 nan 8.290 nan 0.000 0.556 482 F N 0.791 120.756 119.950 0.025 0.000 2.438 482 F HA 0.437 4.957 4.527 -0.012 0.000 0.356 482 F C 0.527 176.345 175.800 0.030 0.000 1.099 482 F CA -0.497 57.517 58.000 0.023 0.000 1.185 482 F CB 0.904 39.919 39.000 0.025 0.000 1.115 482 F HN 0.561 nan 8.300 nan 0.000 0.526 483 E N 4.205 124.154 120.200 -0.419 0.000 2.340 483 E HA 0.473 4.815 4.350 -0.012 0.000 0.273 483 E C -1.532 174.835 176.600 -0.388 0.000 0.891 483 E CA -0.909 55.383 56.400 -0.181 0.000 0.757 483 E CB 1.799 31.443 29.700 -0.093 0.000 1.231 483 E HN 0.536 nan 8.360 nan 0.000 0.439 484 S N 1.863 117.524 115.700 -0.064 0.000 2.610 484 S HA 0.143 4.606 4.470 -0.012 0.000 0.273 484 S C -0.825 173.788 174.600 0.022 0.000 1.274 484 S CA -0.618 57.588 58.200 0.009 0.000 1.023 484 S CB 0.383 63.711 63.200 0.214 0.000 0.962 484 S HN 0.526 nan 8.310 nan 0.000 0.523 485 Y N 2.689 122.944 120.300 -0.075 0.000 2.544 485 Y HA 0.016 4.558 4.550 -0.012 0.000 0.330 485 Y C 1.057 176.956 175.900 -0.001 0.000 1.136 485 Y CA -0.254 57.816 58.100 -0.049 0.000 1.417 485 Y CB 0.268 38.703 38.460 -0.042 0.000 1.229 485 Y HN 0.568 nan 8.280 nan 0.000 0.532 486 Q N 5.040 124.549 119.800 -0.486 0.000 2.516 486 Q HA -0.060 4.273 4.340 -0.012 0.000 0.245 486 Q C -0.052 175.685 176.000 -0.438 0.000 0.958 486 Q CA 0.121 55.707 55.803 -0.362 0.000 0.959 486 Q CB -0.613 27.969 28.738 -0.260 0.000 1.403 486 Q HN 0.711 nan 8.270 nan 0.000 0.405 487 E N 1.905 121.878 120.200 -0.378 0.000 2.608 487 E HA -0.092 4.251 4.350 -0.012 0.000 0.259 487 E C -0.301 176.266 176.600 -0.056 0.000 0.951 487 E CA -0.045 56.273 56.400 -0.137 0.000 0.945 487 E CB 0.524 30.295 29.700 0.119 0.000 0.916 487 E HN 0.182 nan 8.360 nan 0.000 0.477 488 R N 3.267 123.751 120.500 -0.025 0.000 2.347 488 R HA 0.168 4.500 4.340 -0.012 0.000 0.304 488 R C -1.187 175.132 176.300 0.030 0.000 1.072 488 R CA -0.266 55.832 56.100 -0.003 0.000 0.980 488 R CB 0.783 31.087 30.300 0.007 0.000 0.986 488 R HN 0.283 nan 8.270 nan 0.000 0.448 489 V N 4.931 124.859 119.914 0.024 0.000 2.370 489 V HA 0.338 4.451 4.120 -0.012 0.000 0.283 489 V C -0.387 175.721 176.094 0.024 0.000 1.023 489 V CA -0.406 61.914 62.300 0.034 0.000 0.857 489 V CB 1.529 33.371 31.823 0.033 0.000 0.985 489 V HN 0.842 nan 8.190 nan 0.000 0.443 490 E N 2.565 122.781 120.200 0.027 0.000 2.292 490 E HA 0.766 5.109 4.350 -0.012 0.000 0.272 490 E C -0.064 176.544 176.600 0.013 0.000 0.881 490 E CA -0.285 56.124 56.400 0.016 0.000 0.754 490 E CB 2.404 32.112 29.700 0.013 0.000 1.201 490 E HN 0.998 nan 8.360 nan 0.000 0.425 491 G N 2.136 110.940 108.800 0.006 0.000 2.369 491 G HA2 -0.017 3.936 3.960 -0.012 0.000 0.307 491 G HA3 -0.017 3.936 3.960 -0.012 0.000 0.307 491 G C -1.573 173.326 174.900 -0.002 0.000 1.327 491 G CA -1.069 44.032 45.100 0.001 0.000 0.963 491 G HN 0.354 nan 8.290 nan 0.000 0.590 492 N N 0.200 118.896 118.700 -0.006 0.000 2.492 492 N HA 0.418 5.151 4.740 -0.012 0.000 0.289 492 N C -0.140 175.363 175.510 -0.010 0.000 1.133 492 N CA -0.471 52.574 53.050 -0.008 0.000 0.961 492 N CB 1.372 39.853 38.487 -0.009 0.000 1.186 492 N HN 0.562 nan 8.380 nan 0.000 0.493 493 K N 0.773 121.166 120.400 -0.011 0.000 2.395 493 K HA 0.198 4.511 4.320 -0.012 0.000 0.283 493 K C -0.384 176.205 176.600 -0.018 0.000 1.068 493 K CA 0.047 56.325 56.287 -0.014 0.000 1.039 493 K CB -0.085 32.407 32.500 -0.014 0.000 0.924 493 K HN 0.401 nan 8.250 nan 0.000 0.468 494 V N 0.270 120.171 119.914 -0.023 0.000 3.178 494 V HA 0.461 4.574 4.120 -0.012 0.000 0.302 494 V C -0.964 175.109 176.094 -0.034 0.000 1.262 494 V CA -1.352 60.932 62.300 -0.027 0.000 1.030 494 V CB 2.054 33.861 31.823 -0.026 0.000 1.074 494 V HN 0.641 nan 8.190 nan 0.000 0.438 495 R N 1.992 122.471 120.500 -0.035 0.000 2.287 495 R HA 0.697 5.030 4.340 -0.012 0.000 0.316 495 R C -0.662 175.613 176.300 -0.042 0.000 1.050 495 R CA -0.245 55.831 56.100 -0.040 0.000 0.983 495 R CB 1.182 31.460 30.300 -0.036 0.000 1.140 495 R HN 0.948 nan 8.270 nan 0.000 0.528 496 E N 2.301 122.468 120.200 -0.055 0.000 2.363 496 E HA 0.204 4.547 4.350 -0.012 0.000 0.281 496 E C -1.449 175.094 176.600 -0.094 0.000 0.953 496 E CA -0.950 55.416 56.400 -0.057 0.000 0.778 496 E CB 1.807 31.480 29.700 -0.046 0.000 1.220 496 E HN 0.174 nan 8.360 nan 0.000 0.431 497 R N 1.654 122.097 120.500 -0.094 0.000 2.340 497 R HA 0.223 4.556 4.340 -0.012 0.000 0.300 497 R C -0.515 175.673 176.300 -0.186 0.000 1.069 497 R CA 0.041 56.043 56.100 -0.163 0.000 0.984 497 R CB 1.202 31.455 30.300 -0.079 0.000 1.003 497 R HN 0.410 nan 8.270 nan 0.000 0.459 498 S N 5.903 121.392 115.700 -0.352 0.000 2.563 498 S HA 0.052 4.515 4.470 -0.012 0.000 0.294 498 S C -1.259 173.305 174.600 -0.059 0.000 1.279 498 S CA -1.088 56.979 58.200 -0.221 0.000 1.069 498 S CB 0.581 63.600 63.200 -0.302 0.000 0.828 498 S HN 0.621 nan 8.310 nan 0.000 0.497 499 P HA -0.135 nan 4.420 nan 0.000 0.218 499 P C 1.406 178.778 177.300 0.121 0.000 1.146 499 P CA 1.432 64.564 63.100 0.053 0.000 0.813 499 P CB -0.416 31.305 31.700 0.035 0.000 0.778 500 S N -1.881 113.934 115.700 0.193 0.000 2.537 500 S HA -0.091 4.372 4.470 -0.012 0.000 0.240 500 S C 1.314 176.130 174.600 0.360 0.000 0.981 500 S CA 0.646 59.006 58.200 0.267 0.000 0.948 500 S CB -1.230 62.158 63.200 0.312 0.000 0.759 500 S HN -0.034 nan 8.310 nan 0.000 0.531 501 F N 1.623 121.591 119.950 0.030 0.000 2.695 501 F HA 0.448 4.967 4.527 -0.012 0.000 0.303 501 F C 2.056 177.845 175.800 -0.018 0.000 1.091 501 F CA -1.016 57.001 58.000 0.028 0.000 1.300 501 F CB -0.385 38.648 39.000 0.056 0.000 1.071 501 F HN 0.346 nan 8.300 nan 0.000 0.578 502 G N -0.556 108.296 108.800 0.086 0.000 3.124 502 G HA2 -0.053 3.900 3.960 -0.012 0.000 0.212 502 G HA3 -0.053 3.900 3.960 -0.012 0.000 0.212 502 G C 0.392 174.923 174.900 -0.616 0.000 1.181 502 G CA 0.150 45.145 45.100 -0.175 0.000 0.803 502 G HN 0.056 nan 8.290 nan 0.000 0.529 503 E N 0.138 120.048 120.200 -0.483 0.000 2.155 503 E HA 0.321 4.664 4.350 -0.012 0.000 0.264 503 E C -0.413 175.905 176.600 -0.470 0.000 0.886 503 E CA -0.777 55.336 56.400 -0.478 0.000 0.752 503 E CB 1.170 30.784 29.700 -0.143 0.000 1.133 503 E HN 0.273 nan 8.360 nan 0.000 0.414 504 Y N 2.794 122.939 120.300 -0.258 0.000 2.481 504 Y HA 0.100 4.643 4.550 -0.012 0.000 0.258 504 Y C 1.016 176.639 175.900 -0.461 0.000 1.103 504 Y CA 0.032 57.841 58.100 -0.485 0.000 1.287 504 Y CB 0.097 38.107 38.460 -0.750 0.000 1.108 504 Y HN 0.483 nan 8.280 nan 0.000 0.529 505 Y N -1.033 119.345 120.300 0.130 0.000 2.458 505 Y HA 0.090 4.633 4.550 -0.012 0.000 0.254 505 Y C 2.349 178.334 175.900 0.142 0.000 1.120 505 Y CA 0.325 58.505 58.100 0.134 0.000 1.282 505 Y CB -0.059 38.475 38.460 0.123 0.000 1.109 505 Y HN 0.101 nan 8.280 nan 0.000 0.526 506 S N -1.364 114.497 115.700 0.268 0.000 2.439 506 S HA -0.114 4.349 4.470 -0.012 0.000 0.224 506 S C 1.400 176.173 174.600 0.287 0.000 1.029 506 S CA 0.831 59.188 58.200 0.262 0.000 0.946 506 S CB -0.449 62.895 63.200 0.240 0.000 0.797 506 S HN 0.365 nan 8.310 nan 0.000 0.504 507 H N 3.076 122.192 119.070 0.077 0.000 2.357 507 H HA 0.177 4.726 4.556 -0.012 0.000 0.301 507 H C -0.730 174.680 175.328 0.136 0.000 1.082 507 H CA 1.399 57.480 56.048 0.054 0.000 1.342 507 H CB -1.686 28.042 29.762 -0.057 0.000 1.389 507 H HN 0.396 nan 8.280 nan 0.000 0.511 508 P HA -0.187 nan 4.420 nan 0.000 0.215 508 P C 1.388 178.905 177.300 0.362 0.000 1.157 508 P CA 2.111 65.381 63.100 0.284 0.000 0.874 508 P CB -0.007 31.833 31.700 0.233 0.000 0.790 509 R N -0.076 120.600 120.500 0.293 0.000 2.115 509 R HA -0.064 4.269 4.340 -0.012 0.000 0.230 509 R C 2.121 178.590 176.300 0.283 0.000 1.111 509 R CA 1.167 57.439 56.100 0.287 0.000 0.976 509 R CB -1.678 28.746 30.300 0.207 0.000 0.870 509 R HN 0.119 nan 8.270 nan 0.000 0.445 510 L N 0.482 121.834 121.223 0.214 0.000 2.083 510 L HA -0.042 4.291 4.340 -0.012 0.000 0.209 510 L C 2.085 179.056 176.870 0.169 0.000 1.083 510 L CA 1.550 56.471 54.840 0.134 0.000 0.752 510 L CB -0.598 41.473 42.059 0.020 0.000 0.899 510 L HN 0.262 nan 8.230 nan 0.000 0.433 511 F N -0.633 119.380 119.950 0.105 0.000 2.084 511 F HA -0.229 4.291 4.527 -0.012 0.000 0.296 511 F C 2.343 178.241 175.800 0.164 0.000 1.111 511 F CA 2.055 60.121 58.000 0.111 0.000 1.224 511 F CB -0.628 38.451 39.000 0.133 0.000 0.991 511 F HN 0.372 nan 8.300 nan 0.000 0.471 512 W N 1.447 122.774 121.300 0.045 0.000 2.338 512 W HA -0.239 4.414 4.660 -0.012 0.000 0.304 512 W C 1.708 178.150 176.519 -0.128 0.000 1.212 512 W CA 1.578 58.887 57.345 -0.059 0.000 1.264 512 W CB -0.722 28.796 29.460 0.096 0.000 1.142 512 W HN 0.099 nan 8.180 nan 0.000 0.512 513 L N 1.670 122.905 121.223 0.021 0.000 2.275 513 L HA -0.173 4.159 4.340 -0.012 0.000 0.215 513 L C 2.183 178.920 176.870 -0.221 0.000 1.119 513 L CA 1.666 56.444 54.840 -0.104 0.000 0.790 513 L CB -0.608 41.491 42.059 0.068 0.000 0.919 513 L HN 0.028 nan 8.230 nan 0.000 0.443 514 S N -2.268 113.282 115.700 -0.251 0.000 2.583 514 S HA 0.185 4.647 4.470 -0.012 0.000 0.239 514 S C 0.450 174.836 174.600 -0.357 0.000 0.966 514 S CA -0.635 57.414 58.200 -0.252 0.000 0.973 514 S CB 0.159 63.256 63.200 -0.171 0.000 0.794 514 S HN 0.153 nan 8.310 nan 0.000 0.463 515 Q N 2.919 122.428 119.800 -0.485 0.000 2.256 515 Q HA 0.347 4.679 4.340 -0.012 0.000 0.257 515 Q C 0.169 175.898 176.000 -0.452 0.000 0.936 515 Q CA -0.158 55.347 55.803 -0.497 0.000 0.903 515 Q CB 1.539 29.924 28.738 -0.589 0.000 1.263 515 Q HN 0.542 nan 8.270 nan 0.000 0.440 516 T N -0.736 113.572 114.554 -0.411 0.000 2.940 516 T HA 0.088 4.431 4.350 -0.012 0.000 0.309 516 T C -1.656 172.802 174.700 -0.402 0.000 1.056 516 T CA -1.082 60.775 62.100 -0.405 0.000 1.137 516 T CB 0.438 69.004 68.868 -0.504 0.000 0.976 516 T HN 0.249 nan 8.240 nan 0.000 0.547 517 P HA -0.155 nan 4.420 nan 0.000 0.218 517 P C 1.110 178.326 177.300 -0.140 0.000 1.150 517 P CA 1.448 64.431 63.100 -0.195 0.000 0.841 517 P CB -0.210 31.434 31.700 -0.094 0.000 0.784 518 F N -0.944 118.893 119.950 -0.189 0.000 2.569 518 F HA 0.179 4.699 4.527 -0.012 0.000 0.295 518 F C 1.795 177.367 175.800 -0.379 0.000 1.115 518 F CA 0.339 58.185 58.000 -0.258 0.000 1.450 518 F CB -0.762 38.108 39.000 -0.217 0.000 1.107 518 F HN -0.160 nan 8.300 nan 0.000 0.563 519 E N 0.689 120.617 120.200 -0.453 0.000 2.150 519 E HA -0.187 4.156 4.350 -0.012 0.000 0.193 519 E C 2.114 178.650 176.600 -0.108 0.000 0.985 519 E CA 1.350 57.621 56.400 -0.216 0.000 0.814 519 E CB -0.110 29.418 29.700 -0.286 0.000 0.752 519 E HN 0.649 nan 8.360 nan 0.000 0.466 520 Q N -0.062 119.600 119.800 -0.230 0.000 2.123 520 Q HA -0.110 4.223 4.340 -0.012 0.000 0.199 520 Q C 2.184 178.243 176.000 0.097 0.000 0.966 520 Q CA 0.650 56.318 55.803 -0.226 0.000 0.845 520 Q CB -0.053 28.302 28.738 -0.637 0.000 0.907 520 Q HN -0.033 nan 8.270 nan 0.000 0.439 521 R N 0.762 121.281 120.500 0.032 0.000 2.105 521 R HA -0.150 4.183 4.340 -0.012 0.000 0.239 521 R C 1.600 178.014 176.300 0.191 0.000 1.135 521 R CA 1.804 57.963 56.100 0.097 0.000 0.967 521 R CB -0.589 29.720 30.300 0.015 0.000 0.861 521 R HN 0.495 nan 8.270 nan 0.000 0.442 522 H N -0.987 118.188 119.070 0.175 0.000 2.321 522 H HA -0.050 4.499 4.556 -0.012 0.000 0.300 522 H C 2.057 177.502 175.328 0.195 0.000 1.087 522 H CA 1.497 57.644 56.048 0.164 0.000 1.319 522 H CB -0.043 29.809 29.762 0.151 0.000 1.379 522 H HN 0.128 nan 8.280 nan 0.000 0.501 523 I N 0.174 120.980 120.570 0.394 0.000 2.127 523 I HA -0.302 3.861 4.170 -0.012 0.000 0.241 523 I C 2.304 178.728 176.117 0.511 0.000 1.075 523 I CA 1.053 62.617 61.300 0.439 0.000 1.334 523 I CB -0.296 38.050 38.000 0.578 0.000 1.040 523 I HN 0.101 nan 8.210 nan 0.000 0.405 524 V N 0.835 121.038 119.914 0.482 0.000 2.324 524 V HA -0.342 3.770 4.120 -0.012 0.000 0.250 524 V C 2.083 178.375 176.094 0.330 0.000 1.060 524 V CA 2.157 64.688 62.300 0.385 0.000 1.042 524 V CB -0.746 31.253 31.823 0.294 0.000 0.650 524 V HN 0.437 nan 8.190 nan 0.000 0.450 525 D N 0.377 120.949 120.400 0.287 0.000 2.144 525 D HA -0.087 4.546 4.640 -0.012 0.000 0.200 525 D C 2.193 178.637 176.300 0.240 0.000 0.978 525 D CA 1.574 55.716 54.000 0.236 0.000 0.833 525 D CB -0.591 40.332 40.800 0.205 0.000 0.961 525 D HN 0.477 nan 8.370 nan 0.000 0.470 526 G N 0.366 109.292 108.800 0.210 0.000 2.480 526 G HA2 -0.270 3.682 3.960 -0.012 0.000 0.216 526 G HA3 -0.270 3.682 3.960 -0.012 0.000 0.216 526 G C 1.466 176.452 174.900 0.143 0.000 1.200 526 G CA 0.297 45.475 45.100 0.129 0.000 0.782 526 G HN 0.159 nan 8.290 nan 0.000 0.554 527 F N 1.802 121.845 119.950 0.155 0.000 2.161 527 F HA -0.098 4.423 4.527 -0.011 0.000 0.300 527 F C 3.147 179.005 175.800 0.096 0.000 1.089 527 F CA 1.639 59.704 58.000 0.108 0.000 1.282 527 F CB -0.241 38.813 39.000 0.090 0.000 1.010 527 F HN 0.100 nan 8.300 nan 0.000 0.485 528 S N -0.524 115.369 115.700 0.322 0.000 2.371 528 S HA -0.146 4.317 4.470 -0.012 0.000 0.224 528 S C 1.879 176.596 174.600 0.195 0.000 1.029 528 S CA 0.815 59.148 58.200 0.220 0.000 0.978 528 S CB -0.715 62.604 63.200 0.198 0.000 0.833 528 S HN 0.420 nan 8.310 nan 0.000 0.466 529 F N 2.779 122.779 119.950 0.084 0.000 2.113 529 F HA -0.115 4.404 4.527 -0.013 0.000 0.297 529 F C 2.408 178.229 175.800 0.036 0.000 1.103 529 F CA 1.412 59.441 58.000 0.049 0.000 1.248 529 F CB -0.143 38.878 39.000 0.035 0.000 0.999 529 F HN 0.111 nan 8.300 nan 0.000 0.475 530 E N 0.752 120.919 120.200 -0.056 0.000 2.031 530 E HA -0.233 4.110 4.350 -0.012 0.000 0.193 530 E C 2.312 178.834 176.600 -0.130 0.000 0.994 530 E CA 1.721 58.026 56.400 -0.158 0.000 0.800 530 E CB -0.646 29.037 29.700 -0.029 0.000 0.752 530 E HN 0.487 nan 8.360 nan 0.000 0.447 531 L N 1.553 122.768 121.223 -0.014 0.000 2.275 531 L HA -0.111 4.222 4.340 -0.012 0.000 0.215 531 L C 2.671 179.505 176.870 -0.059 0.000 1.119 531 L CA 0.975 55.808 54.840 -0.011 0.000 0.790 531 L CB -0.397 41.693 42.059 0.052 0.000 0.919 531 L HN 0.135 nan 8.230 nan 0.000 0.443 532 S N -0.734 114.917 115.700 -0.082 0.000 2.474 532 S HA -0.108 4.355 4.470 -0.012 0.000 0.235 532 S C 1.730 176.247 174.600 -0.138 0.000 0.997 532 S CA 0.589 58.736 58.200 -0.088 0.000 0.949 532 S CB -0.119 63.043 63.200 -0.062 0.000 0.766 532 S HN 0.358 nan 8.310 nan 0.000 0.517 533 K N 0.999 121.274 120.400 -0.208 0.000 2.404 533 K HA 0.289 4.602 4.320 -0.012 0.000 0.194 533 K C -0.233 176.286 176.600 -0.134 0.000 1.023 533 K CA -0.004 56.162 56.287 -0.201 0.000 1.094 533 K CB 0.498 32.815 32.500 -0.305 0.000 0.841 533 K HN 0.287 nan 8.250 nan 0.000 0.523 534 V N 1.618 121.462 119.914 -0.116 0.000 2.530 534 V HA 0.000 4.113 4.120 -0.012 0.000 0.282 534 V C 1.566 177.601 176.094 -0.099 0.000 1.048 534 V CA -0.019 62.219 62.300 -0.104 0.000 0.997 534 V CB 1.689 33.449 31.823 -0.105 0.000 0.987 534 V HN -0.101 nan 8.190 nan 0.000 0.477 535 V N 4.595 124.452 119.914 -0.095 0.000 2.379 535 V HA 0.048 4.160 4.120 -0.012 0.000 0.243 535 V C 1.413 177.455 176.094 -0.087 0.000 1.035 535 V CA 0.868 63.123 62.300 -0.074 0.000 1.035 535 V CB -0.229 31.562 31.823 -0.054 0.000 0.673 535 V HN 0.758 nan 8.190 nan 0.000 0.457 536 R N 0.987 121.405 120.500 -0.136 0.000 2.402 536 R HA 0.066 4.398 4.340 -0.012 0.000 0.331 536 R C -1.547 174.591 176.300 -0.270 0.000 1.040 536 R CA -0.990 54.988 56.100 -0.204 0.000 0.980 536 R CB 0.693 30.786 30.300 -0.344 0.000 0.967 536 R HN 0.294 nan 8.270 nan 0.000 0.440 537 P HA -0.213 nan 4.420 nan 0.000 0.216 537 P C 0.574 177.839 177.300 -0.059 0.000 1.150 537 P CA 1.242 64.305 63.100 -0.062 0.000 0.837 537 P CB -0.055 31.656 31.700 0.018 0.000 0.786 538 Y N -1.337 118.963 120.300 0.001 0.000 2.403 538 Y HA -0.078 4.465 4.550 -0.012 0.000 0.291 538 Y C 1.893 177.796 175.900 0.005 0.000 1.143 538 Y CA 0.572 58.674 58.100 0.003 0.000 1.257 538 Y CB -1.621 36.841 38.460 0.003 0.000 0.984 538 Y HN -0.095 nan 8.280 nan 0.000 0.550 539 I N 0.730 120.955 120.570 -0.574 0.000 2.233 539 I HA -0.203 3.960 4.170 -0.012 0.000 0.243 539 I C 2.487 178.532 176.117 -0.119 0.000 1.093 539 I CA 1.196 62.300 61.300 -0.327 0.000 1.380 539 I CB -0.733 37.031 38.000 -0.394 0.000 1.067 539 I HN 0.246 nan 8.210 nan 0.000 0.413 540 R N 1.442 121.871 120.500 -0.118 0.000 2.115 540 R HA -0.229 4.104 4.340 -0.012 0.000 0.239 540 R C 2.205 178.497 176.300 -0.014 0.000 1.133 540 R CA 2.214 58.285 56.100 -0.048 0.000 0.935 540 R CB -0.567 29.708 30.300 -0.042 0.000 0.853 540 R HN 0.595 nan 8.270 nan 0.000 0.433 541 E N 0.647 120.850 120.200 0.005 0.000 2.110 541 E HA -0.194 4.149 4.350 -0.012 0.000 0.193 541 E C 2.068 178.688 176.600 0.034 0.000 0.988 541 E CA 0.932 57.346 56.400 0.023 0.000 0.804 541 E CB -0.277 29.448 29.700 0.041 0.000 0.745 541 E HN 0.323 nan 8.360 nan 0.000 0.458 542 R N 0.901 121.436 120.500 0.059 0.000 2.092 542 R HA -0.061 4.272 4.340 -0.012 0.000 0.231 542 R C 2.477 178.810 176.300 0.056 0.000 1.119 542 R CA 1.112 57.257 56.100 0.074 0.000 0.970 542 R CB -0.231 30.135 30.300 0.109 0.000 0.864 542 R HN 0.036 nan 8.270 nan 0.000 0.440 543 V N -0.005 119.930 119.914 0.034 0.000 2.229 543 V HA -0.233 3.880 4.120 -0.012 0.000 0.243 543 V C 2.241 178.326 176.094 -0.015 0.000 1.042 543 V CA 1.738 64.054 62.300 0.027 0.000 1.000 543 V CB -0.456 31.388 31.823 0.036 0.000 0.637 543 V HN 0.117 nan 8.190 nan 0.000 0.446 544 V N 0.361 120.251 119.914 -0.040 0.000 2.370 544 V HA -0.397 3.716 4.120 -0.012 0.000 0.252 544 V C 2.202 178.252 176.094 -0.072 0.000 1.068 544 V CA 2.620 64.868 62.300 -0.086 0.000 1.061 544 V CB -0.821 30.965 31.823 -0.062 0.000 0.656 544 V HN 0.637 nan 8.190 nan 0.000 0.455 545 D N -1.209 119.179 120.400 -0.020 0.000 2.123 545 D HA -0.177 4.456 4.640 -0.012 0.000 0.196 545 D C 2.368 178.703 176.300 0.058 0.000 0.992 545 D CA 0.987 54.987 54.000 -0.000 0.000 0.833 545 D CB -0.028 40.800 40.800 0.047 0.000 0.954 545 D HN 0.383 nan 8.370 nan 0.000 0.455 546 Q N -0.318 119.548 119.800 0.109 0.000 2.230 546 Q HA -0.036 4.297 4.340 -0.012 0.000 0.202 546 Q C 2.380 178.455 176.000 0.126 0.000 0.963 546 Q CA 0.395 56.330 55.803 0.220 0.000 0.866 546 Q CB 0.038 28.890 28.738 0.190 0.000 0.931 546 Q HN 0.444 nan 8.270 nan 0.000 0.452 547 L N 0.096 121.294 121.223 -0.042 0.000 2.046 547 L HA -0.176 4.157 4.340 -0.012 0.000 0.208 547 L C 2.461 179.225 176.870 -0.176 0.000 1.077 547 L CA 1.013 55.747 54.840 -0.177 0.000 0.747 547 L CB -0.741 41.118 42.059 -0.334 0.000 0.896 547 L HN 0.133 nan 8.230 nan 0.000 0.432 548 A N 0.085 122.799 122.820 -0.178 0.000 1.869 548 A HA -0.314 3.999 4.320 -0.012 0.000 0.218 548 A C 1.868 179.281 177.584 -0.284 0.000 1.203 548 A CA 2.225 54.115 52.037 -0.246 0.000 0.638 548 A CB -1.272 17.553 19.000 -0.290 0.000 0.831 548 A HN 0.532 nan 8.150 nan 0.000 0.450 549 H N -0.592 118.327 119.070 -0.252 0.000 2.554 549 H HA -0.043 4.506 4.556 -0.012 0.000 0.290 549 H C 1.604 176.766 175.328 -0.277 0.000 1.058 549 H CA 1.389 57.181 56.048 -0.428 0.000 1.224 549 H CB -0.241 28.914 29.762 -1.011 0.000 1.359 549 H HN 0.522 nan 8.280 nan 0.000 0.589 550 I N -1.274 119.265 120.570 -0.051 0.000 2.685 550 I HA 0.025 4.188 4.170 -0.012 0.000 0.251 550 I C 0.399 176.458 176.117 -0.097 0.000 1.102 550 I CA 0.513 61.817 61.300 0.008 0.000 1.442 550 I CB 0.568 38.569 38.000 0.002 0.000 1.194 550 I HN 0.214 nan 8.210 nan 0.000 0.448 551 D N 0.025 120.289 120.400 -0.226 0.000 2.795 551 D HA 0.107 4.739 4.640 -0.012 0.000 0.206 551 D C 0.046 176.196 176.300 -0.249 0.000 1.278 551 D CA -0.353 53.500 54.000 -0.245 0.000 0.839 551 D CB 1.889 42.411 40.800 -0.464 0.000 1.700 551 D HN -0.059 nan 8.370 nan 0.000 0.549 552 L N 2.222 123.359 121.223 -0.142 0.000 2.141 552 L HA -0.092 4.240 4.340 -0.012 0.000 0.209 552 L C 2.396 179.198 176.870 -0.112 0.000 1.094 552 L CA 1.610 56.373 54.840 -0.127 0.000 0.763 552 L CB -0.159 41.851 42.059 -0.082 0.000 0.908 552 L HN 0.524 nan 8.230 nan 0.000 0.437 553 T N -0.267 114.247 114.554 -0.067 0.000 2.668 553 T HA -0.225 4.118 4.350 -0.012 0.000 0.262 553 T C 1.787 176.445 174.700 -0.070 0.000 1.045 553 T CA 1.414 63.517 62.100 0.005 0.000 1.152 553 T CB -0.493 68.470 68.868 0.158 0.000 0.864 553 T HN 0.183 nan 8.240 nan 0.000 0.419 554 L N 1.928 122.981 121.223 -0.284 0.000 1.976 554 L HA -0.225 4.108 4.340 -0.012 0.000 0.223 554 L C 2.668 179.360 176.870 -0.298 0.000 1.081 554 L CA 2.519 57.059 54.840 -0.499 0.000 0.784 554 L CB -1.180 40.170 42.059 -1.181 0.000 0.896 554 L HN 0.271 nan 8.230 nan 0.000 0.438 555 A N -1.249 121.388 122.820 -0.306 0.000 1.884 555 A HA -0.354 3.959 4.320 -0.012 0.000 0.219 555 A C 2.216 179.718 177.584 -0.135 0.000 1.197 555 A CA 2.419 54.322 52.037 -0.223 0.000 0.637 555 A CB -0.890 17.989 19.000 -0.202 0.000 0.827 555 A HN 0.746 nan 8.150 nan 0.000 0.450 556 Q N -0.982 118.758 119.800 -0.100 0.000 2.079 556 Q HA 0.001 4.334 4.340 -0.012 0.000 0.200 556 Q C 2.453 178.440 176.000 -0.022 0.000 0.974 556 Q CA 1.343 57.115 55.803 -0.051 0.000 0.840 556 Q CB -0.416 28.302 28.738 -0.034 0.000 0.898 556 Q HN 0.698 nan 8.270 nan 0.000 0.430 557 A N 0.202 123.018 122.820 -0.006 0.000 1.892 557 A HA -0.209 4.104 4.320 -0.012 0.000 0.218 557 A C 2.302 179.906 177.584 0.034 0.000 1.188 557 A CA 1.848 53.907 52.037 0.037 0.000 0.631 557 A CB -0.928 18.123 19.000 0.085 0.000 0.822 557 A HN 0.235 nan 8.150 nan 0.000 0.447 558 V N -0.276 119.641 119.914 0.007 0.000 2.270 558 V HA -0.201 3.911 4.120 -0.012 0.000 0.245 558 V C 3.070 179.168 176.094 0.006 0.000 1.043 558 V CA 1.857 64.167 62.300 0.017 0.000 1.014 558 V CB -1.487 30.312 31.823 -0.039 0.000 0.645 558 V HN 0.652 nan 8.190 nan 0.000 0.447 559 A N 0.183 122.989 122.820 -0.024 0.000 1.896 559 A HA -0.393 3.920 4.320 -0.012 0.000 0.220 559 A C 2.322 179.907 177.584 0.002 0.000 1.206 559 A CA 2.842 54.869 52.037 -0.017 0.000 0.647 559 A CB -0.702 18.279 19.000 -0.032 0.000 0.828 559 A HN 0.568 nan 8.150 nan 0.000 0.455 560 K N -0.745 119.659 120.400 0.007 0.000 2.020 560 K HA -0.255 4.058 4.320 -0.012 0.000 0.212 560 K C 1.799 178.415 176.600 0.026 0.000 1.050 560 K CA 1.887 58.184 56.287 0.017 0.000 0.929 560 K CB -0.301 32.212 32.500 0.022 0.000 0.714 560 K HN 0.465 nan 8.250 nan 0.000 0.443 561 N N 0.658 119.382 118.700 0.039 0.000 2.192 561 N HA -0.165 4.568 4.740 -0.012 0.000 0.188 561 N C 1.492 177.027 175.510 0.042 0.000 1.013 561 N CA 1.244 54.324 53.050 0.050 0.000 0.863 561 N CB -0.098 38.434 38.487 0.075 0.000 0.990 561 N HN 0.307 nan 8.380 nan 0.000 0.430 562 L N -1.394 119.848 121.223 0.031 0.000 2.640 562 L HA 0.325 4.658 4.340 -0.012 0.000 0.230 562 L C 0.639 177.518 176.870 0.014 0.000 1.123 562 L CA -0.060 54.793 54.840 0.022 0.000 0.900 562 L CB 0.010 42.078 42.059 0.016 0.000 1.146 562 L HN 0.047 nan 8.230 nan 0.000 0.484 563 G N 1.722 110.530 108.800 0.014 0.000 2.546 563 G HA2 -0.198 3.755 3.960 -0.012 0.000 0.285 563 G HA3 -0.198 3.755 3.960 -0.012 0.000 0.285 563 G C -0.495 174.409 174.900 0.007 0.000 1.105 563 G CA -0.073 45.033 45.100 0.011 0.000 1.189 563 G HN 0.245 nan 8.290 nan 0.000 0.534 564 I N 0.000 120.572 120.570 0.003 0.000 2.984 564 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 564 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 564 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494