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 3h9z_1_D DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.035 176.094 -0.098 0.000 1.182 336 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 336 V CB 0.000 31.729 31.823 -0.157 0.000 1.184 337 S N 2.976 118.620 115.700 -0.093 0.000 2.664 337 S HA 1.012 5.482 4.470 0.000 0.000 0.304 337 S C -0.275 174.176 174.600 -0.248 0.000 1.099 337 S CA -0.190 57.897 58.200 -0.188 0.000 1.003 337 S CB 2.615 65.696 63.200 -0.199 0.000 1.092 337 S HN 1.948 nan 8.310 nan 0.000 0.525 338 A N 0.842 123.397 122.820 -0.441 0.000 2.475 338 A HA 0.797 5.117 4.320 0.000 0.000 0.301 338 A C -1.921 175.323 177.584 -0.567 0.000 1.059 338 A CA -0.784 51.052 52.037 -0.335 0.000 0.710 338 A CB 0.930 19.818 19.000 -0.187 0.000 1.288 338 A HN 0.818 nan 8.150 nan 0.000 0.408 339 Y N 0.426 120.731 120.300 0.007 0.000 2.457 339 Y HA 0.604 5.154 4.550 -0.000 0.000 0.343 339 Y C -0.652 175.272 175.900 0.039 0.000 0.994 339 Y CA -0.753 57.362 58.100 0.025 0.000 1.031 339 Y CB 2.353 40.829 38.460 0.027 0.000 1.246 339 Y HN 0.613 nan 8.280 nan 0.000 0.449 340 L N 3.909 125.248 121.223 0.194 0.000 2.343 340 L HA 0.726 5.066 4.340 0.000 0.000 0.278 340 L C -0.345 176.632 176.870 0.177 0.000 0.996 340 L CA -0.443 54.507 54.840 0.183 0.000 0.831 340 L CB 1.290 43.449 42.059 0.168 0.000 1.232 340 L HN 0.630 nan 8.230 nan 0.000 0.413 341 S N 4.442 120.228 115.700 0.143 0.000 2.651 341 S HA 0.757 5.227 4.470 0.000 0.000 0.291 341 S C 0.114 174.728 174.600 0.023 0.000 1.141 341 S CA -0.868 57.381 58.200 0.082 0.000 1.027 341 S CB 1.584 64.807 63.200 0.039 0.000 1.043 341 S HN 0.706 nan 8.310 nan 0.000 0.530 342 R N 0.600 121.097 120.500 -0.005 0.000 2.546 342 R HA 0.462 4.802 4.340 0.000 0.000 0.266 342 R C -2.524 173.580 176.300 -0.326 0.000 1.086 342 R CA -1.936 54.086 56.100 -0.129 0.000 1.160 342 R CB -0.186 30.152 30.300 0.064 0.000 1.138 342 R HN 0.455 nan 8.270 nan 0.000 0.567 343 P HA -0.038 nan 4.420 nan 0.000 0.269 343 P C -0.639 176.456 177.300 -0.341 0.000 1.209 343 P CA -0.029 62.724 63.100 -0.579 0.000 0.776 343 P CB 0.698 31.846 31.700 -0.920 0.000 0.876 344 S N 3.184 118.743 115.700 -0.234 0.000 2.549 344 S HA 0.176 4.646 4.470 0.000 0.000 0.279 344 S C -1.671 172.852 174.600 -0.128 0.000 1.321 344 S CA -0.724 57.408 58.200 -0.114 0.000 1.054 344 S CB 0.254 63.444 63.200 -0.017 0.000 0.899 344 S HN 0.229 nan 8.310 nan 0.000 0.497 345 P HA -0.128 nan 4.420 nan 0.000 0.216 345 P C 1.186 178.553 177.300 0.112 0.000 1.150 345 P CA 0.931 64.068 63.100 0.062 0.000 0.843 345 P CB -0.100 31.727 31.700 0.211 0.000 0.787 346 F N 1.305 121.247 119.950 -0.013 0.000 2.069 346 F HA -0.212 4.315 4.527 0.000 0.000 0.298 346 F C 1.670 177.430 175.800 -0.067 0.000 1.113 346 F CA 1.808 59.803 58.000 -0.008 0.000 1.214 346 F CB -0.983 38.008 39.000 -0.015 0.000 0.978 346 F HN -0.144 nan 8.300 nan 0.000 0.474 347 D N 0.253 120.469 120.400 -0.307 0.000 2.178 347 D HA -0.144 4.497 4.640 0.000 0.000 0.201 347 D C 2.280 178.326 176.300 -0.424 0.000 0.980 347 D CA 1.138 54.875 54.000 -0.439 0.000 0.842 347 D CB -0.542 40.083 40.800 -0.292 0.000 0.948 347 D HN 0.313 nan 8.370 nan 0.000 0.472 348 L N -0.457 120.488 121.223 -0.464 0.000 2.005 348 L HA -0.061 4.279 4.340 0.000 0.000 0.207 348 L C 1.911 178.444 176.870 -0.562 0.000 1.072 348 L CA 1.675 56.135 54.840 -0.632 0.000 0.744 348 L CB -0.643 40.832 42.059 -0.973 0.000 0.895 348 L HN -0.059 nan 8.230 nan 0.000 0.433 349 F N -1.834 118.045 119.950 -0.119 0.000 2.446 349 F HA 0.046 4.573 4.527 -0.000 0.000 0.292 349 F C 2.024 177.767 175.800 -0.095 0.000 1.096 349 F CA -0.017 57.937 58.000 -0.077 0.000 1.438 349 F CB -0.045 38.933 39.000 -0.036 0.000 1.107 349 F HN -0.033 nan 8.300 nan 0.000 0.546 350 I N -0.071 120.498 120.570 -0.001 0.000 2.499 350 I HA 0.006 4.176 4.170 0.000 0.000 0.243 350 I C 2.251 178.243 176.117 -0.208 0.000 1.085 350 I CA 1.040 62.297 61.300 -0.071 0.000 1.422 350 I CB -1.228 36.763 38.000 -0.015 0.000 1.165 350 I HN 0.027 nan 8.210 nan 0.000 0.440 351 R N 1.225 121.459 120.500 -0.442 0.000 2.193 351 R HA -0.063 4.277 4.340 0.000 0.000 0.213 351 R C 0.189 176.340 176.300 -0.248 0.000 1.055 351 R CA 0.399 56.261 56.100 -0.398 0.000 0.995 351 R CB 0.272 30.203 30.300 -0.615 0.000 0.893 351 R HN 0.127 nan 8.270 nan 0.000 0.459 352 K N 0.259 120.518 120.400 -0.235 0.000 3.129 352 K HA -0.114 4.206 4.320 0.000 0.000 0.273 352 K C -1.049 175.445 176.600 -0.177 0.000 1.123 352 K CA 1.257 57.441 56.287 -0.172 0.000 0.800 352 K CB -2.185 30.252 32.500 -0.105 0.000 1.238 352 K HN 0.379 nan 8.250 nan 0.000 0.492 353 S N -0.717 114.847 115.700 -0.227 0.000 2.356 353 S HA 0.399 4.869 4.470 0.000 0.000 0.171 353 S C -2.538 171.906 174.600 -0.259 0.000 1.399 353 S CA -1.277 56.798 58.200 -0.208 0.000 1.225 353 S CB 2.239 65.338 63.200 -0.167 0.000 1.271 353 S HN -0.140 nan 8.310 nan 0.000 0.427 354 P HA 0.446 nan 4.420 nan 0.000 0.275 354 P C -0.080 176.989 177.300 -0.385 0.000 1.228 354 P CA 0.090 62.948 63.100 -0.404 0.000 0.786 354 P CB 0.838 32.228 31.700 -0.517 0.000 0.927 355 T N -0.657 113.654 114.554 -0.405 0.000 2.900 355 T HA 0.787 5.137 4.350 0.000 0.000 0.303 355 T C -0.165 174.285 174.700 -0.416 0.000 1.142 355 T CA -0.888 60.984 62.100 -0.381 0.000 1.007 355 T CB 0.989 69.700 68.868 -0.261 0.000 1.156 355 T HN 0.409 nan 8.240 nan 0.000 0.490 356 I N -1.119 119.202 120.570 -0.415 0.000 2.740 356 I HA 0.831 5.001 4.170 0.000 0.000 0.303 356 I C -1.120 174.945 176.117 -0.087 0.000 1.044 356 I CA -0.959 60.175 61.300 -0.275 0.000 1.064 356 I CB 2.504 40.349 38.000 -0.258 0.000 1.249 356 I HN 0.614 nan 8.210 nan 0.000 0.433 357 T N 3.522 118.127 114.554 0.085 0.000 2.879 357 T HA 0.273 4.623 4.350 0.000 0.000 0.290 357 T C -0.965 173.904 174.700 0.281 0.000 0.993 357 T CA -0.324 61.893 62.100 0.194 0.000 0.975 357 T CB 1.191 70.111 68.868 0.088 0.000 0.981 357 T HN 0.754 nan 8.240 nan 0.000 0.439 358 c N 5.490 124.300 118.600 0.350 0.000 2.239 358 c HA 0.737 5.307 4.570 0.000 0.000 0.325 358 c C -0.216 173.944 174.090 0.116 0.000 1.231 358 c CA -0.789 55.632 56.329 0.153 0.000 1.652 358 c CB -1.528 40.908 42.510 -0.124 0.000 2.284 358 c HN 0.807 nan 8.230 nan 0.000 0.499 359 L N 8.077 129.379 121.223 0.131 0.000 2.287 359 L HA 0.734 5.074 4.340 0.000 0.000 0.287 359 L C -0.695 176.252 176.870 0.128 0.000 1.022 359 L CA 0.170 55.093 54.840 0.138 0.000 0.814 359 L CB 1.436 43.599 42.059 0.172 0.000 1.217 359 L HN 0.478 nan 8.230 nan 0.000 0.420 360 V N 6.008 125.969 119.914 0.078 0.000 2.409 360 V HA 0.515 4.635 4.120 0.000 0.000 0.291 360 V C -0.412 175.717 176.094 0.058 0.000 1.020 360 V CA -0.672 61.654 62.300 0.042 0.000 0.848 360 V CB 1.764 33.591 31.823 0.006 0.000 0.990 360 V HN 0.527 nan 8.190 nan 0.000 0.430 361 V N 3.660 123.610 119.914 0.060 0.000 2.357 361 V HA 0.427 4.547 4.120 0.000 0.000 0.284 361 V C -0.547 175.554 176.094 0.013 0.000 1.018 361 V CA -0.428 61.907 62.300 0.059 0.000 0.841 361 V CB 1.757 33.647 31.823 0.111 0.000 0.991 361 V HN 0.905 nan 8.190 nan 0.000 0.437 362 D N 4.187 124.591 120.400 0.007 0.000 2.441 362 D HA 0.362 5.002 4.640 0.000 0.000 0.231 362 D C 0.905 177.201 176.300 -0.007 0.000 1.073 362 D CA -0.355 53.631 54.000 -0.022 0.000 0.850 362 D CB 1.506 42.299 40.800 -0.013 0.000 1.062 362 D HN 0.371 nan 8.370 nan 0.000 0.524 363 L N 1.850 123.063 121.223 -0.016 0.000 2.201 363 L HA 0.062 4.402 4.340 0.000 0.000 0.212 363 L C 0.982 177.849 176.870 -0.005 0.000 1.105 363 L CA 0.664 55.501 54.840 -0.005 0.000 0.775 363 L CB -0.224 41.830 42.059 -0.008 0.000 0.913 363 L HN 0.386 nan 8.230 nan 0.000 0.440 364 A N 0.379 123.192 122.820 -0.011 0.000 2.466 364 A HA 0.580 4.900 4.320 0.000 0.000 0.291 364 A C -2.499 175.097 177.584 0.020 0.000 1.234 364 A CA -1.242 50.793 52.037 -0.003 0.000 0.752 364 A CB 0.351 19.340 19.000 -0.019 0.000 1.153 364 A HN -0.139 nan 8.150 nan 0.000 0.458 365 P HA 0.278 nan 4.420 nan 0.000 0.271 365 P C 0.224 177.578 177.300 0.089 0.000 1.216 365 P CA 0.197 63.340 63.100 0.072 0.000 0.771 365 P CB 1.235 32.967 31.700 0.053 0.000 0.864 366 S N 2.077 117.869 115.700 0.155 0.000 2.766 366 S HA 0.532 5.002 4.470 0.000 0.000 0.307 366 S C -0.181 174.487 174.600 0.114 0.000 1.121 366 S CA -0.917 57.381 58.200 0.164 0.000 0.980 366 S CB 0.917 64.318 63.200 0.335 0.000 1.159 366 S HN 0.107 nan 8.310 nan 0.000 0.546 367 K N 1.365 121.825 120.400 0.100 0.000 2.184 367 K HA 0.594 4.914 4.320 0.000 0.000 0.259 367 K C -0.019 176.575 176.600 -0.009 0.000 1.119 367 K CA -0.003 56.309 56.287 0.042 0.000 0.991 367 K CB 0.117 32.639 32.500 0.036 0.000 1.522 367 K HN 0.941 nan 8.250 nan 0.000 0.405 368 G N 0.537 109.318 108.800 -0.032 0.000 2.443 368 G HA2 0.060 4.020 3.960 0.000 0.000 0.303 368 G HA3 0.060 4.020 3.960 0.000 0.000 0.303 368 G C -0.811 174.037 174.900 -0.087 0.000 1.613 368 G CA -0.861 44.180 45.100 -0.098 0.000 0.879 368 G HN 0.230 nan 8.290 nan 0.000 0.632 369 T N -0.665 113.846 114.554 -0.071 0.000 2.737 369 T HA 0.485 4.835 4.350 0.000 0.000 0.296 369 T C 0.457 175.134 174.700 -0.039 0.000 0.922 369 T CA -0.566 61.513 62.100 -0.034 0.000 1.079 369 T CB 1.312 70.169 68.868 -0.019 0.000 0.892 369 T HN 0.794 nan 8.240 nan 0.000 0.514 370 V N 5.277 125.199 119.914 0.014 0.000 2.446 370 V HA 0.102 4.222 4.120 0.000 0.000 0.276 370 V C 0.713 176.819 176.094 0.020 0.000 1.030 370 V CA -0.252 62.081 62.300 0.055 0.000 1.033 370 V CB 0.039 31.941 31.823 0.132 0.000 0.993 370 V HN 0.834 nan 8.190 nan 0.000 0.477 371 Q N 4.979 124.779 119.800 0.000 0.000 2.261 371 Q HA 0.522 4.862 4.340 0.000 0.000 0.252 371 Q C -0.731 175.244 176.000 -0.042 0.000 0.915 371 Q CA -0.247 55.548 55.803 -0.014 0.000 0.915 371 Q CB 2.256 30.985 28.738 -0.016 0.000 1.204 371 Q HN 0.609 nan 8.270 nan 0.000 0.421 372 L N 2.317 123.502 121.223 -0.064 0.000 2.319 372 L HA 0.437 4.777 4.340 0.000 0.000 0.281 372 L C -0.251 176.494 176.870 -0.209 0.000 1.005 372 L CA -0.435 54.302 54.840 -0.172 0.000 0.828 372 L CB 1.868 43.811 42.059 -0.194 0.000 1.227 372 L HN 0.443 nan 8.230 nan 0.000 0.415 373 T N 1.127 115.528 114.554 -0.256 0.000 2.829 373 T HA 0.463 4.813 4.350 0.000 0.000 0.280 373 T C -0.930 173.637 174.700 -0.220 0.000 0.999 373 T CA -0.343 61.675 62.100 -0.138 0.000 0.983 373 T CB 1.067 69.906 68.868 -0.048 0.000 0.968 373 T HN 0.291 nan 8.240 nan 0.000 0.446 374 W N 2.079 123.411 121.300 0.053 0.000 2.570 374 W HA 0.617 5.277 4.660 0.000 0.000 0.337 374 W C 0.447 177.002 176.519 0.060 0.000 1.067 374 W CA -0.443 56.945 57.345 0.071 0.000 1.229 374 W CB 1.449 30.960 29.460 0.086 0.000 1.355 374 W HN 0.758 nan 8.180 nan 0.000 0.555 375 S N 1.160 117.070 115.700 0.349 0.000 2.625 375 S HA 0.667 5.137 4.470 0.000 0.000 0.271 375 S C -1.084 173.601 174.600 0.142 0.000 1.161 375 S CA -1.463 56.853 58.200 0.194 0.000 0.820 375 S CB 1.898 65.160 63.200 0.102 0.000 1.137 375 S HN 0.498 nan 8.310 nan 0.000 0.470 376 R N -0.055 120.450 120.500 0.008 0.000 2.540 376 R HA 0.689 5.029 4.340 0.000 0.000 0.287 376 R C 1.138 177.382 176.300 -0.093 0.000 0.980 376 R CA -0.376 55.637 56.100 -0.145 0.000 0.966 376 R CB 1.376 31.529 30.300 -0.245 0.000 1.106 376 R HN 0.842 nan 8.270 nan 0.000 0.480 377 A N 1.378 124.131 122.820 -0.112 0.000 2.019 377 A HA -0.175 4.145 4.320 0.000 0.000 0.219 377 A C 1.992 179.535 177.584 -0.069 0.000 1.164 377 A CA 1.946 53.943 52.037 -0.067 0.000 0.644 377 A CB -0.402 18.562 19.000 -0.060 0.000 0.805 377 A HN 0.808 nan 8.150 nan 0.000 0.449 378 S N -1.839 113.802 115.700 -0.099 0.000 2.481 378 S HA 0.286 4.756 4.470 0.000 0.000 0.231 378 S C 1.590 176.157 174.600 -0.055 0.000 0.996 378 S CA 1.274 59.428 58.200 -0.077 0.000 0.942 378 S CB -0.449 62.695 63.200 -0.093 0.000 0.768 378 S HN 1.924 nan 8.310 nan 0.000 0.520 379 G N 0.735 109.503 108.800 -0.052 0.000 2.176 379 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 379 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 379 G C 0.018 174.901 174.900 -0.029 0.000 0.979 379 G CA 0.258 45.340 45.100 -0.031 0.000 0.641 379 G HN 0.620 nan 8.290 nan 0.000 0.530 380 K N 0.915 121.289 120.400 -0.044 0.000 2.107 380 K HA 0.507 4.827 4.320 0.000 0.000 0.251 380 K C -2.255 174.332 176.600 -0.023 0.000 1.012 380 K CA -1.589 54.678 56.287 -0.034 0.000 0.920 380 K CB 0.577 33.052 32.500 -0.042 0.000 1.033 380 K HN 0.063 nan 8.250 nan 0.000 0.478 381 P HA 0.042 nan 4.420 nan 0.000 0.274 381 P C -1.019 176.280 177.300 -0.001 0.000 1.237 381 P CA -0.591 62.503 63.100 -0.010 0.000 0.793 381 P CB 0.711 32.397 31.700 -0.023 0.000 0.977 382 V N -1.016 118.901 119.914 0.004 0.000 2.769 382 V HA 0.481 4.601 4.120 0.000 0.000 0.312 382 V C -0.040 176.004 176.094 -0.084 0.000 1.058 382 V CA -0.897 61.407 62.300 0.007 0.000 0.952 382 V CB 1.239 33.102 31.823 0.067 0.000 1.019 382 V HN 0.421 nan 8.190 nan 0.000 0.445 383 Q N 0.878 120.608 119.800 -0.116 0.000 2.414 383 Q HA 0.345 4.685 4.340 0.000 0.000 0.206 383 Q C -0.440 175.443 176.000 -0.194 0.000 1.058 383 Q CA -0.650 55.040 55.803 -0.188 0.000 1.025 383 Q CB 0.363 29.024 28.738 -0.129 0.000 1.196 383 Q HN 0.782 nan 8.270 nan 0.000 0.586 384 H N 0.450 119.498 119.070 -0.037 0.000 2.764 384 H HA 0.084 4.640 4.556 -0.000 0.000 0.341 384 H C -0.037 175.259 175.328 -0.052 0.000 1.072 384 H CA 0.049 56.085 56.048 -0.020 0.000 1.444 384 H CB 0.658 30.415 29.762 -0.008 0.000 1.458 384 H HN 0.546 nan 8.280 nan 0.000 0.572 385 S N 2.080 117.853 115.700 0.122 0.000 2.651 385 S HA 0.413 4.883 4.470 0.000 0.000 0.291 385 S C 0.124 174.781 174.600 0.095 0.000 1.141 385 S CA -0.922 57.312 58.200 0.056 0.000 1.027 385 S CB 1.732 65.019 63.200 0.145 0.000 1.043 385 S HN 0.479 nan 8.310 nan 0.000 0.530 386 T N 2.127 116.722 114.554 0.068 0.000 2.795 386 T HA 0.488 4.838 4.350 0.000 0.000 0.282 386 T C -0.188 174.569 174.700 0.095 0.000 0.980 386 T CA -0.548 61.589 62.100 0.062 0.000 1.012 386 T CB 0.659 69.544 68.868 0.028 0.000 0.936 386 T HN 0.632 nan 8.240 nan 0.000 0.457 387 R N 2.287 122.837 120.500 0.082 0.000 2.711 387 R HA 0.617 4.957 4.340 0.000 0.000 0.284 387 R C -1.098 175.237 176.300 0.059 0.000 0.968 387 R CA -0.792 55.360 56.100 0.086 0.000 0.924 387 R CB 1.064 31.414 30.300 0.082 0.000 1.162 387 R HN 0.519 nan 8.270 nan 0.000 0.465 388 K N 2.891 123.325 120.400 0.057 0.000 2.619 388 K HA 0.218 4.538 4.320 0.000 0.000 0.251 388 K C -1.563 175.061 176.600 0.041 0.000 0.987 388 K CA -0.398 55.915 56.287 0.043 0.000 0.844 388 K CB 1.632 34.156 32.500 0.040 0.000 1.237 388 K HN 0.637 nan 8.250 nan 0.000 0.447 389 E N 2.577 122.797 120.200 0.034 0.000 2.227 389 E HA 0.309 4.659 4.350 0.000 0.000 0.268 389 E C -1.306 175.310 176.600 0.027 0.000 0.907 389 E CA -0.866 55.554 56.400 0.033 0.000 0.786 389 E CB 2.624 32.343 29.700 0.032 0.000 1.191 389 E HN 0.506 nan 8.360 nan 0.000 0.411 390 E N 2.044 122.260 120.200 0.027 0.000 2.347 390 E HA 0.188 4.538 4.350 0.000 0.000 0.285 390 E C -1.480 175.134 176.600 0.023 0.000 0.925 390 E CA -0.653 55.761 56.400 0.022 0.000 0.779 390 E CB 1.299 31.011 29.700 0.019 0.000 1.233 390 E HN 0.207 nan 8.360 nan 0.000 0.414 391 K N 3.110 123.522 120.400 0.021 0.000 2.276 391 K HA 0.200 4.520 4.320 0.000 0.000 0.283 391 K C -0.160 176.450 176.600 0.016 0.000 1.044 391 K CA -0.567 55.733 56.287 0.020 0.000 0.944 391 K CB 0.942 33.453 32.500 0.019 0.000 1.012 391 K HN 0.416 nan 8.250 nan 0.000 0.472 392 Q N 1.874 121.684 119.800 0.016 0.000 2.180 392 Q HA 0.217 4.557 4.340 0.000 0.000 0.241 392 Q C 1.026 177.032 176.000 0.010 0.000 0.970 392 Q CA -0.326 55.484 55.803 0.013 0.000 0.919 392 Q CB 0.894 29.640 28.738 0.014 0.000 1.222 392 Q HN 0.489 nan 8.270 nan 0.000 0.482 393 R N 0.817 121.321 120.500 0.008 0.000 2.148 393 R HA -0.114 4.226 4.340 0.000 0.000 0.227 393 R C 1.012 177.316 176.300 0.006 0.000 1.103 393 R CA 1.328 57.432 56.100 0.006 0.000 0.983 393 R CB -0.077 30.225 30.300 0.004 0.000 0.874 393 R HN 0.613 nan 8.270 nan 0.000 0.451 394 N N 0.002 118.706 118.700 0.007 0.000 2.421 394 N HA 0.005 4.745 4.740 0.000 0.000 0.201 394 N C 0.701 176.216 175.510 0.008 0.000 1.198 394 N CA 0.818 53.872 53.050 0.007 0.000 0.838 394 N CB 0.315 38.807 38.487 0.007 0.000 1.011 394 N HN 0.228 nan 8.380 nan 0.000 0.463 395 G N -1.437 107.369 108.800 0.009 0.000 2.147 395 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 395 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 395 G C -0.324 174.585 174.900 0.014 0.000 1.005 395 G CA 0.480 45.586 45.100 0.011 0.000 0.713 395 G HN 0.471 nan 8.290 nan 0.000 0.515 396 T N 0.428 114.991 114.554 0.016 0.000 2.797 396 T HA 0.565 4.915 4.350 0.000 0.000 0.279 396 T C -0.033 174.682 174.700 0.025 0.000 0.991 396 T CA -0.473 61.638 62.100 0.019 0.000 0.979 396 T CB 2.010 70.889 68.868 0.019 0.000 0.943 396 T HN 0.536 nan 8.240 nan 0.000 0.444 397 L N 3.813 125.054 121.223 0.030 0.000 2.290 397 L HA 0.506 4.846 4.340 0.000 0.000 0.284 397 L C -0.023 176.870 176.870 0.038 0.000 1.078 397 L CA 0.475 55.337 54.840 0.037 0.000 0.815 397 L CB 0.858 42.947 42.059 0.051 0.000 1.162 397 L HN 0.563 nan 8.230 nan 0.000 0.435 398 T N 4.780 119.357 114.554 0.038 0.000 2.792 398 T HA 0.646 4.996 4.350 0.000 0.000 0.280 398 T C -0.914 173.813 174.700 0.044 0.000 0.990 398 T CA -0.354 61.772 62.100 0.043 0.000 0.960 398 T CB 1.231 70.122 68.868 0.038 0.000 0.939 398 T HN 0.351 nan 8.240 nan 0.000 0.439 399 V N 3.831 123.775 119.914 0.049 0.000 2.656 399 V HA 0.825 4.945 4.120 0.000 0.000 0.307 399 V C 0.092 176.220 176.094 0.057 0.000 1.051 399 V CA -0.870 61.460 62.300 0.050 0.000 0.893 399 V CB 2.099 33.950 31.823 0.046 0.000 0.999 399 V HN 1.061 nan 8.190 nan 0.000 0.426 400 T N 0.232 114.825 114.554 0.066 0.000 2.909 400 T HA 0.748 5.098 4.350 0.000 0.000 0.299 400 T C -0.803 173.966 174.700 0.116 0.000 1.073 400 T CA -0.735 61.417 62.100 0.087 0.000 0.999 400 T CB 1.957 70.872 68.868 0.079 0.000 1.098 400 T HN 0.618 nan 8.240 nan 0.000 0.477 401 S N 0.817 116.626 115.700 0.182 0.000 2.614 401 S HA 0.659 5.129 4.470 0.000 0.000 0.288 401 S C -0.950 173.875 174.600 0.374 0.000 1.137 401 S CA -0.511 57.861 58.200 0.286 0.000 0.992 401 S CB 1.406 64.820 63.200 0.356 0.000 1.026 401 S HN 0.902 nan 8.310 nan 0.000 0.486 402 T N 4.676 119.350 114.554 0.200 0.000 2.779 402 T HA 0.548 4.898 4.350 0.000 0.000 0.280 402 T C -1.031 173.581 174.700 -0.147 0.000 0.987 402 T CA -0.369 61.752 62.100 0.035 0.000 0.966 402 T CB 1.036 69.898 68.868 -0.010 0.000 0.933 402 T HN 0.476 nan 8.240 nan 0.000 0.442 403 L N 6.485 127.438 121.223 -0.451 0.000 2.325 403 L HA 0.594 4.934 4.340 0.000 0.000 0.281 403 L C -2.712 173.856 176.870 -0.504 0.000 1.004 403 L CA -2.291 52.131 54.840 -0.697 0.000 0.823 403 L CB 1.362 42.500 42.059 -1.536 0.000 1.236 403 L HN 0.293 nan 8.230 nan 0.000 0.415 404 P HA 0.278 nan 4.420 nan 0.000 0.271 404 P C -1.205 175.912 177.300 -0.304 0.000 1.216 404 P CA -0.161 62.768 63.100 -0.285 0.000 0.776 404 P CB 1.048 32.639 31.700 -0.183 0.000 0.881 405 V N -0.163 119.567 119.914 -0.306 0.000 3.074 405 V HA 0.883 5.003 4.120 0.000 0.000 0.314 405 V C 0.277 176.309 176.094 -0.104 0.000 1.117 405 V CA -1.169 60.993 62.300 -0.231 0.000 1.014 405 V CB 1.459 33.005 31.823 -0.461 0.000 1.057 405 V HN 0.610 nan 8.190 nan 0.000 0.438 406 G N 0.755 109.569 108.800 0.024 0.000 2.442 406 G HA2 0.418 4.378 3.960 0.000 0.000 0.249 406 G HA3 0.418 4.378 3.960 0.000 0.000 0.249 406 G C 0.623 175.554 174.900 0.052 0.000 1.263 406 G CA 0.530 45.650 45.100 0.033 0.000 0.846 406 G HN 0.976 nan 8.290 nan 0.000 0.555 407 T N 1.599 116.157 114.554 0.006 0.000 2.701 407 T HA -0.141 4.209 4.350 0.000 0.000 0.263 407 T C 2.440 177.190 174.700 0.083 0.000 1.040 407 T CA 1.226 63.333 62.100 0.010 0.000 1.147 407 T CB -0.108 68.739 68.868 -0.036 0.000 0.865 407 T HN 0.520 nan 8.240 nan 0.000 0.426 408 R N 0.815 121.352 120.500 0.062 0.000 2.066 408 R HA -0.120 4.220 4.340 0.000 0.000 0.232 408 R C 2.028 178.377 176.300 0.082 0.000 1.131 408 R CA 1.648 57.787 56.100 0.065 0.000 0.955 408 R CB -0.265 30.058 30.300 0.039 0.000 0.851 408 R HN 0.246 nan 8.270 nan 0.000 0.432 409 D N -0.282 120.179 120.400 0.101 0.000 2.149 409 D HA -0.274 4.366 4.640 0.000 0.000 0.194 409 D C 1.442 177.847 176.300 0.174 0.000 1.001 409 D CA 1.130 55.205 54.000 0.125 0.000 0.849 409 D CB -0.407 40.502 40.800 0.182 0.000 0.939 409 D HN 0.462 nan 8.370 nan 0.000 0.449 410 W N 1.166 122.504 121.300 0.065 0.000 2.443 410 W HA -0.025 4.635 4.660 -0.000 0.000 0.296 410 W C 1.908 178.442 176.519 0.026 0.000 1.202 410 W CA 0.492 57.871 57.345 0.057 0.000 1.312 410 W CB -0.309 29.115 29.460 -0.061 0.000 1.120 410 W HN -0.080 nan 8.180 nan 0.000 0.536 411 I N 0.964 121.601 120.570 0.111 0.000 2.493 411 I HA -0.243 3.927 4.170 0.000 0.000 0.254 411 I C 1.585 177.670 176.117 -0.053 0.000 1.160 411 I CA 1.366 62.693 61.300 0.046 0.000 1.445 411 I CB -0.442 37.634 38.000 0.127 0.000 1.086 411 I HN -0.072 nan 8.210 nan 0.000 0.433 412 E N 0.603 120.773 120.200 -0.050 0.000 2.502 412 E HA 0.090 4.440 4.350 0.000 0.000 0.194 412 E C 0.991 177.521 176.600 -0.118 0.000 1.062 412 E CA 0.372 56.736 56.400 -0.061 0.000 0.867 412 E CB 0.229 29.913 29.700 -0.026 0.000 0.888 412 E HN 0.535 nan 8.360 nan 0.000 0.510 413 G N 2.571 111.236 108.800 -0.225 0.000 2.203 413 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 413 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 413 G C -0.129 174.635 174.900 -0.228 0.000 1.058 413 G CA 0.148 45.079 45.100 -0.282 0.000 0.781 413 G HN 0.248 nan 8.290 nan 0.000 0.496 414 E N 0.580 120.663 120.200 -0.195 0.000 2.383 414 E HA 0.574 4.924 4.350 0.000 0.000 0.264 414 E C 0.483 176.972 176.600 -0.185 0.000 1.050 414 E CA 0.328 56.621 56.400 -0.177 0.000 0.896 414 E CB 0.456 30.063 29.700 -0.155 0.000 0.982 414 E HN 0.139 nan 8.360 nan 0.000 0.424 415 T N 4.394 118.824 114.554 -0.206 0.000 2.771 415 T HA 0.354 4.704 4.350 0.000 0.000 0.281 415 T C -1.065 173.543 174.700 -0.153 0.000 0.982 415 T CA -0.248 61.805 62.100 -0.079 0.000 0.978 415 T CB 0.076 68.916 68.868 -0.047 0.000 0.930 415 T HN 0.286 nan 8.240 nan 0.000 0.447 416 Y N 2.385 122.777 120.300 0.152 0.000 2.387 416 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 416 Y C 0.628 176.682 175.900 0.258 0.000 1.067 416 Y CA -1.046 57.194 58.100 0.234 0.000 1.114 416 Y CB 1.440 40.083 38.460 0.305 0.000 1.208 416 Y HN 0.527 nan 8.280 nan 0.000 0.458 417 Q N 1.482 121.516 119.800 0.390 0.000 2.397 417 Q HA 0.675 5.015 4.340 0.000 0.000 0.275 417 Q C -1.540 174.539 176.000 0.132 0.000 1.090 417 Q CA -0.945 54.990 55.803 0.220 0.000 0.809 417 Q CB 2.521 31.322 28.738 0.105 0.000 1.362 417 Q HN 0.707 nan 8.270 nan 0.000 0.431 418 c N 2.159 120.700 118.600 -0.097 0.000 2.322 418 c HA 0.662 5.232 4.570 0.000 0.000 0.324 418 c C -0.693 173.236 174.090 -0.269 0.000 1.249 418 c CA -0.407 55.652 56.329 -0.451 0.000 1.453 418 c CB 0.682 42.782 42.510 -0.683 0.000 2.145 418 c HN 0.958 nan 8.230 nan 0.000 0.466 419 R N 4.490 124.843 120.500 -0.244 0.000 2.229 419 R HA 0.642 4.982 4.340 0.000 0.000 0.332 419 R C -1.231 174.981 176.300 -0.147 0.000 0.989 419 R CA -0.212 55.803 56.100 -0.141 0.000 0.842 419 R CB 0.987 31.235 30.300 -0.086 0.000 1.119 419 R HN 0.637 nan 8.270 nan 0.000 0.456 420 V N 5.095 124.943 119.914 -0.110 0.000 2.304 420 V HA 0.256 4.376 4.120 0.000 0.000 0.269 420 V C -0.149 175.928 176.094 -0.028 0.000 1.036 420 V CA -0.368 61.884 62.300 -0.081 0.000 0.840 420 V CB 1.331 33.107 31.823 -0.079 0.000 1.036 420 V HN 0.809 nan 8.190 nan 0.000 0.466 421 T N 4.548 119.093 114.554 -0.015 0.000 2.771 421 T HA 0.417 4.767 4.350 0.000 0.000 0.291 421 T C -0.611 174.127 174.700 0.063 0.000 0.954 421 T CA 0.011 62.120 62.100 0.014 0.000 1.045 421 T CB 0.292 69.154 68.868 -0.010 0.000 0.917 421 T HN 0.807 nan 8.240 nan 0.000 0.484 422 H N 4.458 123.513 119.070 -0.025 0.000 2.637 422 H HA 0.426 4.982 4.556 -0.000 0.000 0.363 422 H C -1.821 173.493 175.328 -0.024 0.000 1.131 422 H CA -1.962 54.077 56.048 -0.015 0.000 1.183 422 H CB 1.970 31.734 29.762 0.003 0.000 1.637 422 H HN 0.265 nan 8.280 nan 0.000 0.531 423 P HA -0.175 nan 4.420 nan 0.000 0.213 423 P C 0.297 177.442 177.300 -0.259 0.000 1.170 423 P CA 1.561 64.424 63.100 -0.396 0.000 0.898 423 P CB 0.130 31.516 31.700 -0.523 0.000 0.787 424 H N -1.244 117.772 119.070 -0.090 0.000 2.682 424 H HA 0.225 4.781 4.556 0.000 0.000 0.293 424 H C 0.146 175.623 175.328 0.249 0.000 1.080 424 H CA -0.514 55.617 56.048 0.137 0.000 1.189 424 H CB -0.721 29.161 29.762 0.200 0.000 1.311 424 H HN 0.013 nan 8.280 nan 0.000 0.599 425 L N 1.679 123.091 121.223 0.316 0.000 2.322 425 L HA 0.287 4.627 4.340 0.000 0.000 0.281 425 L C -1.486 175.443 176.870 0.098 0.000 1.014 425 L CA -2.048 52.918 54.840 0.209 0.000 0.815 425 L CB 1.450 43.640 42.059 0.218 0.000 1.247 425 L HN -0.026 nan 8.230 nan 0.000 0.421 426 P HA -0.034 nan 4.420 nan 0.000 0.212 426 P C -0.154 177.160 177.300 0.024 0.000 1.179 426 P CA 0.713 63.836 63.100 0.038 0.000 0.898 426 P CB 0.246 31.963 31.700 0.027 0.000 0.775 427 R N -0.379 120.131 120.500 0.017 0.000 2.670 427 R HA 0.633 4.973 4.340 0.000 0.000 0.289 427 R C -0.667 175.635 176.300 0.002 0.000 0.965 427 R CA -0.764 55.340 56.100 0.006 0.000 0.899 427 R CB 1.878 32.178 30.300 -0.001 0.000 1.173 427 R HN 0.069 nan 8.270 nan 0.000 0.456 428 A N 3.686 126.505 122.820 -0.003 0.000 2.406 428 A HA 0.297 4.617 4.320 0.000 0.000 0.243 428 A C -0.451 177.117 177.584 -0.026 0.000 1.082 428 A CA -0.230 51.800 52.037 -0.011 0.000 0.786 428 A CB 0.290 19.280 19.000 -0.016 0.000 1.029 428 A HN 0.651 nan 8.150 nan 0.000 0.495 429 L N 1.109 122.308 121.223 -0.040 0.000 2.282 429 L HA 0.433 4.773 4.340 0.000 0.000 0.288 429 L C -0.415 176.418 176.870 -0.062 0.000 1.033 429 L CA -0.144 54.663 54.840 -0.055 0.000 0.807 429 L CB 1.416 43.431 42.059 -0.074 0.000 1.209 429 L HN 0.686 nan 8.230 nan 0.000 0.423 430 M N 4.279 123.849 119.600 -0.050 0.000 2.336 430 M HA 0.546 5.026 4.480 0.000 0.000 0.342 430 M C -0.619 175.659 176.300 -0.038 0.000 1.128 430 M CA -0.234 55.038 55.300 -0.045 0.000 1.016 430 M CB 1.701 34.286 32.600 -0.025 0.000 1.665 430 M HN 0.268 nan 8.290 nan 0.000 0.445 431 R N 0.965 121.446 120.500 -0.032 0.000 2.673 431 R HA 0.781 5.121 4.340 0.000 0.000 0.281 431 R C -1.187 175.143 176.300 0.050 0.000 0.991 431 R CA -0.649 55.451 56.100 0.000 0.000 0.896 431 R CB 2.135 32.427 30.300 -0.013 0.000 1.201 431 R HN 0.907 nan 8.270 nan 0.000 0.457 432 S N -0.542 115.209 115.700 0.086 0.000 2.632 432 S HA 0.763 5.233 4.470 0.000 0.000 0.289 432 S C -0.575 174.134 174.600 0.180 0.000 1.115 432 S CA -0.691 57.593 58.200 0.140 0.000 0.889 432 S CB 2.701 65.960 63.200 0.100 0.000 1.116 432 S HN 0.499 nan 8.310 nan 0.000 0.486 433 T N 0.061 114.767 114.554 0.254 0.000 2.932 433 T HA 0.691 5.041 4.350 0.000 0.000 0.318 433 T C -1.181 173.701 174.700 0.304 0.000 1.265 433 T CA -0.153 62.122 62.100 0.292 0.000 1.036 433 T CB 1.847 70.937 68.868 0.370 0.000 1.209 433 T HN 1.026 nan 8.240 nan 0.000 0.484 434 T N 1.318 115.966 114.554 0.157 0.000 2.731 434 T HA 0.598 4.948 4.350 0.000 0.000 0.300 434 T C -1.570 172.927 174.700 -0.338 0.000 1.283 434 T CA -0.755 61.202 62.100 -0.239 0.000 1.005 434 T CB 1.375 70.143 68.868 -0.167 0.000 1.420 434 T HN 0.929 nan 8.240 nan 0.000 0.503 435 K N 1.422 121.397 120.400 -0.708 0.000 2.322 435 K HA 0.501 4.821 4.320 0.000 0.000 0.283 435 K C -0.323 176.234 176.600 -0.072 0.000 1.042 435 K CA -0.253 55.851 56.287 -0.305 0.000 0.958 435 K CB 0.531 32.738 32.500 -0.488 0.000 0.984 435 K HN 0.418 nan 8.250 nan 0.000 0.473 436 T N 2.591 117.185 114.554 0.067 0.000 2.901 436 T HA 0.045 4.395 4.350 0.000 0.000 0.301 436 T C 0.114 174.846 174.700 0.052 0.000 1.012 436 T CA -0.374 61.765 62.100 0.064 0.000 1.135 436 T CB 1.241 70.164 68.868 0.092 0.000 0.936 436 T HN 0.708 nan 8.240 nan 0.000 0.539 437 S N 1.170 116.896 115.700 0.043 0.000 2.713 437 S HA 0.887 5.357 4.470 0.000 0.000 0.296 437 S C 0.505 175.145 174.600 0.066 0.000 1.114 437 S CA 0.448 58.674 58.200 0.043 0.000 0.997 437 S CB 0.590 63.803 63.200 0.021 0.000 1.249 437 S HN 1.397 nan 8.310 nan 0.000 0.534 438 G N 0.861 109.697 108.800 0.060 0.000 2.549 438 G HA2 -0.021 3.939 3.960 0.000 0.000 0.404 438 G HA3 -0.021 3.939 3.960 0.000 0.000 0.404 438 G C -3.201 171.746 174.900 0.077 0.000 1.292 438 G CA -0.695 44.447 45.100 0.070 0.000 0.935 438 G HN 0.711 nan 8.290 nan 0.000 0.512 439 P HA 0.473 nan 4.420 nan 0.000 0.271 439 P C -0.430 176.938 177.300 0.113 0.000 1.216 439 P CA -0.167 62.982 63.100 0.081 0.000 0.776 439 P CB 0.456 32.199 31.700 0.070 0.000 0.881 440 R N 1.768 122.331 120.500 0.105 0.000 2.393 440 R HA 0.798 5.138 4.340 0.000 0.000 0.310 440 R C -0.591 175.780 176.300 0.119 0.000 0.968 440 R CA -0.851 55.333 56.100 0.139 0.000 0.867 440 R CB 1.533 31.900 30.300 0.113 0.000 1.124 440 R HN 0.531 nan 8.270 nan 0.000 0.450 441 A N 1.487 124.395 122.820 0.147 0.000 2.408 441 A HA 0.685 5.005 4.320 0.000 0.000 0.295 441 A C -0.513 177.100 177.584 0.048 0.000 1.040 441 A CA -0.624 51.465 52.037 0.086 0.000 0.707 441 A CB 1.546 20.589 19.000 0.072 0.000 1.235 441 A HN 0.762 nan 8.150 nan 0.000 0.418 442 A N 3.445 126.271 122.820 0.009 0.000 2.425 442 A HA 0.674 4.994 4.320 0.000 0.000 0.242 442 A C -2.436 175.101 177.584 -0.077 0.000 1.077 442 A CA -1.000 51.003 52.037 -0.056 0.000 0.781 442 A CB -0.502 18.476 19.000 -0.037 0.000 1.020 442 A HN 0.535 nan 8.150 nan 0.000 0.494 443 P HA 0.290 nan 4.420 nan 0.000 0.278 443 P C -0.980 176.271 177.300 -0.081 0.000 1.238 443 P CA -0.265 62.804 63.100 -0.052 0.000 0.794 443 P CB 0.589 32.163 31.700 -0.209 0.000 0.955 444 E N 0.891 121.061 120.200 -0.050 0.000 2.156 444 E HA 0.456 4.806 4.350 0.000 0.000 0.279 444 E C -0.852 175.528 176.600 -0.366 0.000 0.965 444 E CA -1.078 55.185 56.400 -0.228 0.000 0.789 444 E CB 0.985 30.591 29.700 -0.156 0.000 1.098 444 E HN 0.047 nan 8.360 nan 0.000 0.397 445 V N 3.783 123.384 119.914 -0.522 0.000 2.435 445 V HA 0.338 4.458 4.120 0.000 0.000 0.290 445 V C -1.019 174.665 176.094 -0.683 0.000 1.030 445 V CA -0.702 61.327 62.300 -0.451 0.000 0.881 445 V CB 0.032 31.665 31.823 -0.317 0.000 0.983 445 V HN 0.603 nan 8.190 nan 0.000 0.445 446 Y N 2.181 122.374 120.300 -0.179 0.000 2.406 446 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 446 Y C 0.173 175.754 175.900 -0.531 0.000 0.975 446 Y CA -0.674 57.218 58.100 -0.346 0.000 1.056 446 Y CB 2.242 40.551 38.460 -0.251 0.000 1.210 446 Y HN 0.751 nan 8.280 nan 0.000 0.448 447 A N 3.255 125.738 122.820 -0.562 0.000 2.401 447 A HA 0.953 5.273 4.320 0.000 0.000 0.310 447 A C -1.701 175.516 177.584 -0.612 0.000 1.075 447 A CA -0.652 51.155 52.037 -0.383 0.000 0.746 447 A CB 0.948 19.878 19.000 -0.118 0.000 1.277 447 A HN 0.606 nan 8.150 nan 0.000 0.425 448 F N -0.129 119.935 119.950 0.190 0.000 2.626 448 F HA 0.720 5.247 4.527 0.000 0.000 0.311 448 F C 0.343 176.194 175.800 0.085 0.000 1.088 448 F CA -0.592 57.482 58.000 0.124 0.000 0.949 448 F CB 2.409 41.473 39.000 0.106 0.000 1.322 448 F HN 0.736 nan 8.300 nan 0.000 0.461 449 A N 0.863 123.821 122.820 0.229 0.000 2.318 449 A HA 0.670 4.990 4.320 0.000 0.000 0.317 449 A C -0.256 177.353 177.584 0.042 0.000 1.159 449 A CA -0.711 51.363 52.037 0.062 0.000 0.799 449 A CB 0.564 19.549 19.000 -0.024 0.000 1.194 449 A HN 0.797 nan 8.150 nan 0.000 0.479 450 T N 1.721 116.273 114.554 -0.003 0.000 2.918 450 T HA 0.513 4.863 4.350 0.000 0.000 0.302 450 T C -1.976 172.712 174.700 -0.020 0.000 1.045 450 T CA -1.057 61.043 62.100 -0.000 0.000 1.114 450 T CB 0.448 69.310 68.868 -0.010 0.000 0.965 450 T HN 0.486 nan 8.240 nan 0.000 0.540 451 P HA 0.208 nan 4.420 nan 0.000 0.277 451 P C -0.249 177.076 177.300 0.040 0.000 1.271 451 P CA -0.642 62.461 63.100 0.004 0.000 0.795 451 P CB 0.439 32.152 31.700 0.022 0.000 1.101 452 E N 0.748 120.959 120.200 0.018 0.000 2.493 452 E HA -0.047 4.303 4.350 0.000 0.000 0.255 452 E C -0.759 175.908 176.600 0.112 0.000 0.999 452 E CA -0.292 56.145 56.400 0.061 0.000 0.934 452 E CB 0.227 29.950 29.700 0.038 0.000 0.940 452 E HN 0.358 nan 8.360 nan 0.000 0.473 453 W N 7.517 128.806 121.300 -0.017 0.000 2.315 453 W HA 0.262 4.922 4.660 -0.000 0.000 0.316 453 W C -2.228 174.288 176.519 -0.004 0.000 1.211 453 W CA -2.597 54.739 57.345 -0.015 0.000 1.201 453 W CB 1.003 30.451 29.460 -0.019 0.000 1.184 453 W HN 0.463 nan 8.180 nan 0.000 0.544 454 P HA 0.153 nan 4.420 nan 0.000 0.262 454 P C 0.233 177.561 177.300 0.048 0.000 1.199 454 P CA 1.025 63.991 63.100 -0.222 0.000 0.763 454 P CB 0.835 32.305 31.700 -0.384 0.000 0.790 455 G N 2.709 111.564 108.800 0.093 0.000 2.011 455 G HA2 -0.007 3.953 3.960 0.000 0.000 0.054 455 G HA3 -0.007 3.953 3.960 0.000 0.000 0.054 455 G C -0.914 174.051 174.900 0.108 0.000 0.853 455 G CA -0.037 45.151 45.100 0.146 0.000 1.135 455 G HN 0.655 nan 8.290 nan 0.000 0.372 456 S N 0.387 116.161 115.700 0.124 0.000 2.462 456 S HA 0.612 5.082 4.470 0.000 0.000 0.294 456 S C 0.503 175.173 174.600 0.117 0.000 1.144 456 S CA 0.120 58.377 58.200 0.095 0.000 1.088 456 S CB 1.797 65.041 63.200 0.072 0.000 1.009 456 S HN 1.138 nan 8.310 nan 0.000 0.484 457 R N 0.110 120.677 120.500 0.110 0.000 2.468 457 R HA 0.354 4.694 4.340 0.000 0.000 0.280 457 R C -0.730 175.686 176.300 0.194 0.000 0.963 457 R CA -0.266 55.922 56.100 0.146 0.000 1.083 457 R CB -0.109 30.260 30.300 0.115 0.000 1.200 457 R HN 0.378 nan 8.270 nan 0.000 0.541 458 D N 0.977 121.460 120.400 0.139 0.000 2.368 458 D HA 0.154 4.794 4.640 0.000 0.000 0.218 458 D C -0.493 175.888 176.300 0.135 0.000 1.112 458 D CA 0.306 54.362 54.000 0.092 0.000 0.834 458 D CB 0.548 41.350 40.800 0.003 0.000 0.953 458 D HN 0.232 nan 8.370 nan 0.000 0.505 459 K N 0.180 120.716 120.400 0.227 0.000 2.426 459 K HA 0.645 4.965 4.320 0.000 0.000 0.251 459 K C -0.575 176.160 176.600 0.225 0.000 0.941 459 K CA -0.803 55.611 56.287 0.211 0.000 0.808 459 K CB 2.760 35.314 32.500 0.089 0.000 1.265 459 K HN -0.255 nan 8.250 nan 0.000 0.432 460 R N -0.111 120.485 120.500 0.159 0.000 2.774 460 R HA 0.483 4.823 4.340 0.000 0.000 0.272 460 R C -1.473 174.768 176.300 -0.099 0.000 1.000 460 R CA -0.462 55.621 56.100 -0.029 0.000 0.906 460 R CB 2.308 32.463 30.300 -0.242 0.000 1.227 460 R HN 0.575 nan 8.270 nan 0.000 0.468 461 T N 2.723 117.202 114.554 -0.124 0.000 2.792 461 T HA 0.535 4.885 4.350 0.000 0.000 0.280 461 T C -0.609 174.002 174.700 -0.149 0.000 0.990 461 T CA -0.623 61.389 62.100 -0.147 0.000 0.960 461 T CB 0.622 69.424 68.868 -0.110 0.000 0.939 461 T HN 0.195 nan 8.240 nan 0.000 0.439 462 L N 2.290 123.378 121.223 -0.226 0.000 2.334 462 L HA 0.882 5.222 4.340 0.000 0.000 0.275 462 L C 0.153 177.047 176.870 0.040 0.000 1.036 462 L CA -1.086 53.683 54.840 -0.119 0.000 0.807 462 L CB 1.376 43.270 42.059 -0.275 0.000 1.231 462 L HN 0.684 nan 8.230 nan 0.000 0.438 463 A N 1.427 124.431 122.820 0.306 0.000 2.393 463 A HA 0.647 4.967 4.320 0.000 0.000 0.306 463 A C -1.366 176.575 177.584 0.594 0.000 1.050 463 A CA -0.434 51.871 52.037 0.447 0.000 0.724 463 A CB 1.781 21.012 19.000 0.386 0.000 1.248 463 A HN 0.747 nan 8.150 nan 0.000 0.424 464 c N 2.863 121.811 118.600 0.579 0.000 2.498 464 c HA 0.814 5.384 4.570 0.000 0.000 0.316 464 c C -1.364 172.947 174.090 0.368 0.000 1.209 464 c CA -0.527 56.008 56.329 0.342 0.000 1.518 464 c CB 0.785 43.334 42.510 0.065 0.000 2.147 464 c HN 1.030 nan 8.230 nan 0.000 0.483 465 L N 7.429 128.824 121.223 0.287 0.000 2.376 465 L HA 0.763 5.103 4.340 0.000 0.000 0.275 465 L C -1.035 175.931 176.870 0.160 0.000 0.987 465 L CA -0.175 54.756 54.840 0.152 0.000 0.828 465 L CB 1.157 43.356 42.059 0.232 0.000 1.249 465 L HN 0.643 nan 8.230 nan 0.000 0.409 466 I N 5.605 126.237 120.570 0.102 0.000 2.418 466 I HA 0.536 4.706 4.170 0.000 0.000 0.287 466 I C -0.589 175.750 176.117 0.370 0.000 1.008 466 I CA -0.440 60.950 61.300 0.149 0.000 1.104 466 I CB 1.723 39.733 38.000 0.018 0.000 1.264 466 I HN 0.746 nan 8.210 nan 0.000 0.438 467 Q N 4.322 124.340 119.800 0.362 0.000 2.511 467 Q HA 0.529 4.869 4.340 0.000 0.000 0.289 467 Q C -0.569 175.549 176.000 0.196 0.000 1.021 467 Q CA -0.964 55.014 55.803 0.293 0.000 0.785 467 Q CB 1.784 30.620 28.738 0.162 0.000 1.472 467 Q HN 0.500 nan 8.270 nan 0.000 0.411 468 N N -0.851 117.845 118.700 -0.006 0.000 2.776 468 N HA -0.154 4.586 4.740 0.000 0.000 0.250 468 N C -1.249 174.259 175.510 -0.003 0.000 1.112 468 N CA 1.360 54.392 53.050 -0.030 0.000 0.733 468 N CB -1.771 36.734 38.487 0.030 0.000 1.097 468 N HN 0.636 nan 8.380 nan 0.000 0.558 469 F N 0.010 119.984 119.950 0.040 0.000 2.399 469 F HA 0.806 5.333 4.527 -0.000 0.000 0.328 469 F C 0.685 176.575 175.800 0.149 0.000 1.084 469 F CA -1.252 56.693 58.000 -0.091 0.000 1.053 469 F CB 1.059 39.814 39.000 -0.408 0.000 1.209 469 F HN -0.008 nan 8.300 nan 0.000 0.502 470 M N 0.533 120.337 119.600 0.340 0.000 2.413 470 M HA 0.580 5.060 4.480 0.000 0.000 0.287 470 M C -3.211 173.371 176.300 0.469 0.000 1.186 470 M CA -1.945 53.610 55.300 0.425 0.000 0.927 470 M CB 2.285 35.075 32.600 0.316 0.000 1.715 470 M HN 0.249 nan 8.290 nan 0.000 0.478 471 P HA 0.112 nan 4.420 nan 0.000 0.302 471 P C 0.006 177.431 177.300 0.207 0.000 1.301 471 P CA -0.033 63.208 63.100 0.235 0.000 0.745 471 P CB 0.200 31.974 31.700 0.123 0.000 1.331 472 E N -1.196 118.842 120.200 -0.269 0.000 2.371 472 E HA -0.047 4.303 4.350 0.000 0.000 0.194 472 E C -0.465 176.174 176.600 0.065 0.000 1.012 472 E CA 0.391 56.505 56.400 -0.476 0.000 0.860 472 E CB -0.530 28.439 29.700 -1.219 0.000 0.811 472 E HN 0.237 nan 8.360 nan 0.000 0.502 473 D N 1.462 121.884 120.400 0.036 0.000 2.383 473 D HA 0.376 5.016 4.640 0.000 0.000 0.252 473 D C -0.601 175.706 176.300 0.012 0.000 1.166 473 D CA 0.306 54.313 54.000 0.013 0.000 0.879 473 D CB 1.175 41.975 40.800 0.000 0.000 1.164 473 D HN 0.212 nan 8.370 nan 0.000 0.462 474 I N 0.787 121.346 120.570 -0.019 0.000 2.753 474 I HA 0.149 4.319 4.170 0.000 0.000 0.291 474 I C -1.288 174.795 176.117 -0.057 0.000 1.425 474 I CA -0.220 61.032 61.300 -0.081 0.000 1.039 474 I CB 1.570 39.355 38.000 -0.359 0.000 1.349 474 I HN 0.104 nan 8.210 nan 0.000 0.430 475 S N 5.134 120.811 115.700 -0.037 0.000 2.454 475 S HA 0.702 5.172 4.470 0.000 0.000 0.306 475 S C -0.878 173.664 174.600 -0.096 0.000 1.100 475 S CA -0.548 57.639 58.200 -0.023 0.000 1.087 475 S CB 1.868 65.101 63.200 0.057 0.000 1.019 475 S HN 0.340 nan 8.310 nan 0.000 0.480 476 V N 4.455 124.307 119.914 -0.104 0.000 2.513 476 V HA 0.607 4.727 4.120 0.000 0.000 0.299 476 V C -0.365 175.560 176.094 -0.280 0.000 1.035 476 V CA -0.674 61.502 62.300 -0.206 0.000 0.889 476 V CB 1.638 33.359 31.823 -0.170 0.000 0.988 476 V HN 0.950 nan 8.190 nan 0.000 0.440 477 Q N 2.523 122.081 119.800 -0.403 0.000 2.418 477 Q HA 0.582 4.922 4.340 0.000 0.000 0.282 477 Q C -2.118 173.627 176.000 -0.424 0.000 1.044 477 Q CA -0.941 54.643 55.803 -0.365 0.000 0.813 477 Q CB 2.270 30.846 28.738 -0.270 0.000 1.428 477 Q HN 0.566 nan 8.270 nan 0.000 0.402 478 W N 1.392 122.559 121.300 -0.222 0.000 2.627 478 W HA 0.703 5.363 4.660 0.000 0.000 0.339 478 W C -0.866 175.661 176.519 0.014 0.000 1.058 478 W CA -0.560 56.740 57.345 -0.074 0.000 1.223 478 W CB 1.534 30.977 29.460 -0.028 0.000 1.389 478 W HN 0.475 nan 8.180 nan 0.000 0.541 479 L N 2.213 123.623 121.223 0.311 0.000 2.371 479 L HA 0.588 4.928 4.340 0.000 0.000 0.262 479 L C -0.636 176.415 176.870 0.302 0.000 1.006 479 L CA -1.160 53.813 54.840 0.222 0.000 0.818 479 L CB 2.434 44.549 42.059 0.094 0.000 1.354 479 L HN 0.453 nan 8.230 nan 0.000 0.415 480 H N 1.548 120.660 119.070 0.071 0.000 2.954 480 H HA 0.207 4.763 4.556 0.000 0.000 0.361 480 H C -0.631 174.661 175.328 -0.059 0.000 1.122 480 H CA -0.562 55.454 56.048 -0.053 0.000 1.217 480 H CB 1.738 31.485 29.762 -0.026 0.000 1.776 480 H HN 0.824 nan 8.280 nan 0.000 0.533 481 N N 4.107 122.507 118.700 -0.501 0.000 2.716 481 N HA -0.218 4.522 4.740 0.000 0.000 0.250 481 N C -0.479 174.945 175.510 -0.142 0.000 1.033 481 N CA 0.994 53.846 53.050 -0.329 0.000 0.727 481 N CB -0.518 37.780 38.487 -0.314 0.000 0.950 481 N HN 0.717 nan 8.380 nan 0.000 0.541 482 E N -4.101 116.047 120.200 -0.087 0.000 3.170 482 E HA -0.227 4.123 4.350 0.000 0.000 0.284 482 E C -0.346 176.249 176.600 -0.009 0.000 0.967 482 E CA 1.118 57.496 56.400 -0.036 0.000 0.919 482 E CB -1.635 28.041 29.700 -0.041 0.000 1.469 482 E HN 0.471 nan 8.360 nan 0.000 0.444 483 V N 0.315 120.233 119.914 0.008 0.000 2.735 483 V HA 0.308 4.428 4.120 0.000 0.000 0.310 483 V C -0.093 176.044 176.094 0.072 0.000 1.061 483 V CA -0.694 61.626 62.300 0.033 0.000 0.913 483 V CB 2.068 33.908 31.823 0.027 0.000 1.005 483 V HN 0.224 nan 8.190 nan 0.000 0.428 484 Q N 3.879 123.717 119.800 0.063 0.000 2.332 484 Q HA 0.411 4.751 4.340 0.000 0.000 0.263 484 Q C -0.892 175.171 176.000 0.106 0.000 0.979 484 Q CA -0.158 55.690 55.803 0.075 0.000 0.885 484 Q CB 0.915 29.667 28.738 0.022 0.000 1.218 484 Q HN 0.699 nan 8.270 nan 0.000 0.405 485 L N 4.984 126.300 121.223 0.155 0.000 2.439 485 L HA 0.450 4.790 4.340 0.000 0.000 0.259 485 L C -1.893 175.060 176.870 0.139 0.000 1.129 485 L CA -2.295 52.639 54.840 0.156 0.000 0.803 485 L CB 0.347 42.522 42.059 0.193 0.000 1.161 485 L HN 0.608 nan 8.230 nan 0.000 0.462 486 P HA 0.004 nan 4.420 nan 0.000 0.268 486 P C -0.142 177.205 177.300 0.078 0.000 1.208 486 P CA -0.192 62.950 63.100 0.069 0.000 0.777 486 P CB 0.501 32.224 31.700 0.038 0.000 0.875 487 D N 1.356 121.773 120.400 0.027 0.000 2.144 487 D HA -0.151 4.489 4.640 0.000 0.000 0.199 487 D C 1.728 177.872 176.300 -0.260 0.000 0.984 487 D CA 1.674 55.624 54.000 -0.084 0.000 0.834 487 D CB -0.443 40.316 40.800 -0.069 0.000 0.955 487 D HN 0.387 nan 8.370 nan 0.000 0.465 488 A N 0.941 123.684 122.820 -0.128 0.000 2.172 488 A HA -0.120 4.200 4.320 0.000 0.000 0.216 488 A C 2.046 179.560 177.584 -0.117 0.000 1.154 488 A CA 0.679 52.640 52.037 -0.126 0.000 0.701 488 A CB -0.221 18.741 19.000 -0.064 0.000 0.789 488 A HN 0.034 nan 8.150 nan 0.000 0.465 489 R N -0.018 120.435 120.500 -0.079 0.000 2.193 489 R HA -0.010 4.330 4.340 0.000 0.000 0.213 489 R C 0.377 176.654 176.300 -0.040 0.000 1.055 489 R CA 0.792 56.867 56.100 -0.042 0.000 0.995 489 R CB -0.269 30.035 30.300 0.006 0.000 0.893 489 R HN 0.927 nan 8.270 nan 0.000 0.459 490 H N -2.275 116.774 119.070 -0.035 0.000 2.621 490 H HA 0.454 5.010 4.556 0.000 0.000 0.360 490 H C -1.155 174.194 175.328 0.034 0.000 1.163 490 H CA -0.558 55.470 56.048 -0.035 0.000 1.194 490 H CB 1.892 31.687 29.762 0.054 0.000 1.649 490 H HN -0.250 nan 8.280 nan 0.000 0.532 491 S N 0.721 116.529 115.700 0.181 0.000 2.501 491 S HA 0.495 4.965 4.470 0.000 0.000 0.301 491 S C -0.975 173.802 174.600 0.296 0.000 1.096 491 S CA -0.413 57.873 58.200 0.143 0.000 1.063 491 S CB 1.132 64.379 63.200 0.077 0.000 1.042 491 S HN 0.737 nan 8.310 nan 0.000 0.494 492 T N 2.790 117.490 114.554 0.242 0.000 2.971 492 T HA 0.449 4.799 4.350 0.000 0.000 0.304 492 T C -0.102 174.699 174.700 0.170 0.000 1.038 492 T CA -0.741 61.510 62.100 0.252 0.000 1.007 492 T CB 1.507 70.537 68.868 0.271 0.000 1.055 492 T HN 0.773 nan 8.240 nan 0.000 0.451 493 T N 1.722 116.388 114.554 0.187 0.000 2.788 493 T HA 0.369 4.719 4.350 0.000 0.000 0.287 493 T C 0.045 174.795 174.700 0.084 0.000 1.007 493 T CA -0.939 61.243 62.100 0.137 0.000 1.005 493 T CB 0.509 69.492 68.868 0.192 0.000 1.012 493 T HN 0.355 nan 8.240 nan 0.000 0.530 494 Q N 1.214 121.039 119.800 0.042 0.000 2.293 494 Q HA 0.307 4.647 4.340 0.000 0.000 0.251 494 Q C -2.373 173.620 176.000 -0.012 0.000 0.930 494 Q CA -1.999 53.815 55.803 0.018 0.000 0.893 494 Q CB 0.495 29.236 28.738 0.005 0.000 1.215 494 Q HN 0.513 nan 8.270 nan 0.000 0.425 495 P HA 0.063 nan 4.420 nan 0.000 0.264 495 P C -0.523 176.783 177.300 0.011 0.000 1.193 495 P CA 0.561 63.683 63.100 0.037 0.000 0.763 495 P CB 0.563 32.309 31.700 0.076 0.000 0.810 496 R N 2.120 122.522 120.500 -0.164 0.000 2.807 496 R HA 0.408 4.748 4.340 0.000 0.000 0.276 496 R C -0.082 176.189 176.300 -0.048 0.000 0.979 496 R CA -1.093 54.938 56.100 -0.116 0.000 0.928 496 R CB 2.149 32.262 30.300 -0.311 0.000 1.191 496 R HN 0.357 nan 8.270 nan 0.000 0.471 497 K N 1.331 121.705 120.400 -0.042 0.000 2.326 497 K HA 0.083 4.403 4.320 0.000 0.000 0.275 497 K C 0.667 177.276 176.600 0.016 0.000 1.018 497 K CA 0.014 56.130 56.287 -0.284 0.000 0.962 497 K CB 0.891 33.182 32.500 -0.348 0.000 0.953 497 K HN 0.659 nan 8.250 nan 0.000 0.475 498 T N -0.594 113.929 114.554 -0.052 0.000 2.833 498 T HA 0.141 4.491 4.350 0.000 0.000 0.312 498 T C 1.149 175.817 174.700 -0.053 0.000 1.085 498 T CA -0.430 61.679 62.100 0.015 0.000 0.955 498 T CB 0.483 69.318 68.868 -0.055 0.000 1.353 498 T HN 0.317 nan 8.240 nan 0.000 0.544 499 K N 0.265 120.628 120.400 -0.061 0.000 2.137 499 K HA 0.201 4.521 4.320 0.000 0.000 0.202 499 K C 1.860 178.419 176.600 -0.068 0.000 1.052 499 K CA 0.997 57.250 56.287 -0.056 0.000 0.961 499 K CB -1.216 31.255 32.500 -0.050 0.000 0.741 499 K HN 0.730 nan 8.250 nan 0.000 0.452 500 G N 0.353 109.108 108.800 -0.075 0.000 2.519 500 G HA2 -0.137 3.823 3.960 0.000 0.000 0.161 500 G HA3 -0.137 3.823 3.960 0.000 0.000 0.161 500 G C 1.078 175.917 174.900 -0.102 0.000 1.671 500 G CA 0.529 45.585 45.100 -0.073 0.000 1.028 500 G HN 0.310 nan 8.290 nan 0.000 0.486 501 S N -1.196 114.440 115.700 -0.107 0.000 2.523 501 S HA 0.357 4.827 4.470 0.000 0.000 0.217 501 S C 1.034 175.495 174.600 -0.231 0.000 0.996 501 S CA 0.633 58.752 58.200 -0.134 0.000 0.921 501 S CB -0.393 62.771 63.200 -0.060 0.000 0.829 501 S HN 0.834 nan 8.310 nan 0.000 0.495 502 G N 0.224 108.886 108.800 -0.230 0.000 2.557 502 G HA2 0.603 4.563 3.960 0.000 0.000 0.302 502 G HA3 0.603 4.563 3.960 0.000 0.000 0.302 502 G C -0.974 173.623 174.900 -0.505 0.000 1.311 502 G CA -0.518 44.430 45.100 -0.254 0.000 1.030 502 G HN 0.276 nan 8.290 nan 0.000 0.509 503 F N -1.140 118.510 119.950 -0.500 0.000 2.618 503 F HA 0.719 5.246 4.527 -0.000 0.000 0.332 503 F C -0.121 175.319 175.800 -0.600 0.000 1.061 503 F CA -0.788 56.874 58.000 -0.562 0.000 0.974 503 F CB 2.240 40.818 39.000 -0.704 0.000 1.310 503 F HN 0.540 nan 8.300 nan 0.000 0.491 504 F N -0.448 119.419 119.950 -0.139 0.000 2.613 504 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 504 F C -1.937 173.986 175.800 0.204 0.000 1.075 504 F CA -1.323 56.699 58.000 0.037 0.000 0.945 504 F CB 1.407 40.364 39.000 -0.071 0.000 1.310 504 F HN 0.385 nan 8.300 nan 0.000 0.467 505 V N 2.556 122.645 119.914 0.292 0.000 2.971 505 V HA 0.604 4.724 4.120 0.000 0.000 0.309 505 V C -1.702 174.462 176.094 0.116 0.000 1.130 505 V CA -0.974 61.413 62.300 0.144 0.000 0.964 505 V CB 2.341 34.273 31.823 0.182 0.000 1.029 505 V HN 0.787 nan 8.190 nan 0.000 0.427 506 F N 2.960 123.075 119.950 0.274 0.000 2.492 506 F HA 0.759 5.286 4.527 0.000 0.000 0.327 506 F C 0.455 176.393 175.800 0.231 0.000 1.079 506 F CA -0.171 57.993 58.000 0.273 0.000 0.967 506 F CB 2.266 41.423 39.000 0.262 0.000 1.169 506 F HN 0.455 nan 8.300 nan 0.000 0.472 507 S N 2.501 118.494 115.700 0.488 0.000 2.541 507 S HA 0.629 5.099 4.470 0.000 0.000 0.280 507 S C -1.250 173.646 174.600 0.494 0.000 1.112 507 S CA -0.704 57.773 58.200 0.462 0.000 0.925 507 S CB 1.328 64.792 63.200 0.439 0.000 1.067 507 S HN 0.724 nan 8.310 nan 0.000 0.479 508 R N 2.959 123.662 120.500 0.340 0.000 2.621 508 R HA 0.747 5.087 4.340 0.000 0.000 0.292 508 R C -2.114 174.130 176.300 -0.094 0.000 0.969 508 R CA -0.734 55.440 56.100 0.123 0.000 0.887 508 R CB 1.337 31.677 30.300 0.067 0.000 1.180 508 R HN 0.525 nan 8.270 nan 0.000 0.450 509 L N 3.337 124.333 121.223 -0.380 0.000 2.491 509 L HA 0.344 4.684 4.340 0.000 0.000 0.267 509 L C -1.109 175.504 176.870 -0.429 0.000 0.971 509 L CA -0.159 54.336 54.840 -0.576 0.000 0.857 509 L CB 2.003 43.255 42.059 -1.344 0.000 1.226 509 L HN 0.663 nan 8.230 nan 0.000 0.408 510 E N 3.978 124.020 120.200 -0.263 0.000 2.257 510 E HA 0.444 4.794 4.350 0.000 0.000 0.278 510 E C -0.480 176.004 176.600 -0.194 0.000 1.049 510 E CA -0.256 56.030 56.400 -0.191 0.000 0.876 510 E CB 1.336 30.967 29.700 -0.115 0.000 1.035 510 E HN 0.481 nan 8.360 nan 0.000 0.419 511 V N 0.189 119.995 119.914 -0.181 0.000 2.919 511 V HA 0.640 4.760 4.120 0.000 0.000 0.316 511 V C 0.188 176.319 176.094 0.062 0.000 1.077 511 V CA -0.956 61.267 62.300 -0.130 0.000 0.977 511 V CB 1.700 33.300 31.823 -0.372 0.000 1.039 511 V HN 0.724 nan 8.190 nan 0.000 0.441 512 T N -0.358 114.223 114.554 0.045 0.000 2.944 512 T HA 0.448 4.798 4.350 0.000 0.000 0.284 512 T C 0.902 175.380 174.700 -0.371 0.000 1.010 512 T CA -0.074 61.999 62.100 -0.044 0.000 1.025 512 T CB 1.715 70.529 68.868 -0.091 0.000 1.079 512 T HN 0.940 nan 8.240 nan 0.000 0.516 513 R N 0.779 120.773 120.500 -0.844 0.000 2.091 513 R HA -0.095 4.245 4.340 0.000 0.000 0.238 513 R C 2.411 178.100 176.300 -1.018 0.000 1.136 513 R CA 1.730 56.778 56.100 -1.754 0.000 0.959 513 R CB -1.056 28.690 30.300 -0.923 0.000 0.856 513 R HN 0.825 nan 8.270 nan 0.000 0.437 514 A N 0.807 123.341 122.820 -0.477 0.000 1.940 514 A HA -0.204 4.116 4.320 0.000 0.000 0.219 514 A C 1.888 179.382 177.584 -0.149 0.000 1.176 514 A CA 1.787 53.672 52.037 -0.253 0.000 0.631 514 A CB -0.393 18.526 19.000 -0.135 0.000 0.814 514 A HN 0.578 nan 8.150 nan 0.000 0.446 515 E N -1.240 118.909 120.200 -0.084 0.000 2.046 515 E HA -0.172 4.178 4.350 0.000 0.000 0.190 515 E C 1.829 178.612 176.600 0.306 0.000 0.982 515 E CA 1.369 57.847 56.400 0.130 0.000 0.800 515 E CB -0.316 29.432 29.700 0.080 0.000 0.756 515 E HN 1.019 nan 8.360 nan 0.000 0.449 516 W N 1.578 123.076 121.300 0.330 0.000 2.519 516 W HA 0.076 4.736 4.660 -0.000 0.000 0.266 516 W C 1.501 178.148 176.519 0.214 0.000 1.253 516 W CA 0.494 58.073 57.345 0.390 0.000 1.274 516 W CB -0.219 29.494 29.460 0.421 0.000 1.114 516 W HN -0.056 nan 8.180 nan 0.000 0.596 517 E N 0.326 120.488 120.200 -0.064 0.000 2.158 517 E HA -0.225 4.125 4.350 0.000 0.000 0.191 517 E C 2.340 178.969 176.600 0.047 0.000 0.982 517 E CA 1.157 57.540 56.400 -0.029 0.000 0.823 517 E CB -0.192 29.376 29.700 -0.221 0.000 0.766 517 E HN 0.509 nan 8.360 nan 0.000 0.468 518 Q N 0.590 120.420 119.800 0.050 0.000 2.046 518 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 518 Q C 0.122 176.151 176.000 0.048 0.000 0.975 518 Q CA 1.089 56.922 55.803 0.050 0.000 0.836 518 Q CB 0.302 29.078 28.738 0.063 0.000 0.896 518 Q HN -0.183 nan 8.270 nan 0.000 0.428 519 K N 0.808 121.275 120.400 0.110 0.000 2.690 519 K HA 0.080 4.400 4.320 0.000 0.000 0.264 519 K C -2.019 174.653 176.600 0.120 0.000 1.040 519 K CA -0.232 56.072 56.287 0.029 0.000 0.946 519 K CB 1.408 33.784 32.500 -0.206 0.000 1.268 519 K HN -0.040 nan 8.250 nan 0.000 0.473 520 D N 3.596 124.108 120.400 0.188 0.000 2.801 520 D HA 0.076 4.716 4.640 0.000 0.000 0.232 520 D C -1.058 175.356 176.300 0.190 0.000 1.128 520 D CA 0.348 54.532 54.000 0.307 0.000 1.003 520 D CB 0.094 41.081 40.800 0.311 0.000 1.110 520 D HN 0.593 nan 8.370 nan 0.000 0.477 521 E N 1.506 121.705 120.200 -0.002 0.000 2.367 521 E HA 0.221 4.571 4.350 0.000 0.000 0.292 521 E C -1.552 174.988 176.600 -0.100 0.000 0.900 521 E CA -0.617 55.816 56.400 0.055 0.000 0.807 521 E CB 0.423 30.134 29.700 0.018 0.000 1.337 521 E HN -0.038 nan 8.360 nan 0.000 0.394 522 F N 4.082 124.170 119.950 0.230 0.000 2.480 522 F HA 0.552 5.079 4.527 0.000 0.000 0.329 522 F C 0.159 176.099 175.800 0.234 0.000 1.091 522 F CA -0.824 57.349 58.000 0.288 0.000 0.972 522 F CB 1.350 40.526 39.000 0.294 0.000 1.150 522 F HN 0.308 nan 8.300 nan 0.000 0.467 523 I N 2.692 123.471 120.570 0.348 0.000 2.378 523 I HA 0.224 4.394 4.170 0.000 0.000 0.291 523 I C -0.782 175.265 176.117 -0.116 0.000 0.992 523 I CA -0.639 60.718 61.300 0.095 0.000 1.154 523 I CB 1.639 39.654 38.000 0.026 0.000 1.315 523 I HN 0.584 nan 8.210 nan 0.000 0.448 524 c N 7.987 126.331 118.600 -0.427 0.000 2.303 524 c HA 0.525 5.095 4.570 0.000 0.000 0.341 524 c C 0.277 174.049 174.090 -0.530 0.000 1.244 524 c CA -0.339 55.437 56.329 -0.922 0.000 1.765 524 c CB -0.067 41.843 42.510 -0.999 0.000 2.379 524 c HN 0.921 nan 8.230 nan 0.000 0.530 525 R N 4.626 124.832 120.500 -0.490 0.000 2.599 525 R HA 0.723 5.063 4.340 0.000 0.000 0.295 525 R C -0.990 175.135 176.300 -0.291 0.000 0.963 525 R CA -0.225 55.690 56.100 -0.309 0.000 0.883 525 R CB 1.489 31.663 30.300 -0.210 0.000 1.171 525 R HN 0.845 nan 8.270 nan 0.000 0.450 526 A N 3.975 126.659 122.820 -0.227 0.000 2.318 526 A HA 0.512 4.832 4.320 0.000 0.000 0.317 526 A C -0.991 176.529 177.584 -0.108 0.000 1.159 526 A CA -0.683 51.237 52.037 -0.196 0.000 0.799 526 A CB 1.561 20.419 19.000 -0.237 0.000 1.194 526 A HN 0.471 nan 8.150 nan 0.000 0.479 527 V N 4.476 124.361 119.914 -0.048 0.000 2.432 527 V HA 0.432 4.552 4.120 0.000 0.000 0.275 527 V C 0.014 176.155 176.094 0.078 0.000 1.043 527 V CA -0.125 62.204 62.300 0.048 0.000 0.925 527 V CB 0.781 32.706 31.823 0.168 0.000 0.985 527 V HN 0.930 nan 8.190 nan 0.000 0.466 528 H N 3.095 122.119 119.070 -0.077 0.000 3.086 528 H HA 0.194 4.750 4.556 -0.000 0.000 0.353 528 H C 0.674 175.873 175.328 -0.216 0.000 1.134 528 H CA -0.365 55.627 56.048 -0.094 0.000 1.248 528 H CB 2.250 31.927 29.762 -0.140 0.000 1.878 528 H HN 0.800 nan 8.280 nan 0.000 0.527 529 E N 3.109 123.015 120.200 -0.491 0.000 2.147 529 E HA -0.202 4.148 4.350 0.000 0.000 0.199 529 E C 1.227 177.710 176.600 -0.194 0.000 1.005 529 E CA 1.777 57.853 56.400 -0.540 0.000 0.810 529 E CB 0.138 29.692 29.700 -0.243 0.000 0.736 529 E HN 0.598 nan 8.360 nan 0.000 0.460 530 A N 0.459 123.393 122.820 0.190 0.000 2.178 530 A HA 0.367 4.687 4.320 0.000 0.000 0.211 530 A C 1.090 178.708 177.584 0.057 0.000 1.157 530 A CA 0.543 52.668 52.037 0.145 0.000 0.780 530 A CB -0.061 19.077 19.000 0.230 0.000 0.828 530 A HN 0.320 nan 8.150 nan 0.000 0.476 531 A N -0.068 122.781 122.820 0.048 0.000 2.425 531 A HA 0.533 4.853 4.320 0.000 0.000 0.249 531 A C 0.368 177.916 177.584 -0.060 0.000 1.084 531 A CA 0.551 52.572 52.037 -0.026 0.000 0.781 531 A CB 0.147 19.122 19.000 -0.042 0.000 1.019 531 A HN 0.684 nan 8.150 nan 0.000 0.490 532 S N 2.192 117.861 115.700 -0.052 0.000 2.540 532 S HA 0.753 5.223 4.470 0.000 0.000 0.275 532 S C -2.600 171.973 174.600 -0.045 0.000 1.123 532 S CA -1.004 57.166 58.200 -0.050 0.000 0.907 532 S CB 1.246 64.424 63.200 -0.038 0.000 1.081 532 S HN 0.774 nan 8.310 nan 0.000 0.476 533 P HA 0.561 nan 4.420 nan 0.000 0.282 533 P C -0.364 176.907 177.300 -0.048 0.000 1.287 533 P CA -0.395 62.680 63.100 -0.041 0.000 0.792 533 P CB 0.381 32.063 31.700 -0.030 0.000 1.163 534 S N -2.108 113.563 115.700 -0.048 0.000 3.382 534 S HA -0.190 4.280 4.470 0.000 0.000 0.293 534 S C 0.562 175.124 174.600 -0.063 0.000 1.262 534 S CA 0.982 59.159 58.200 -0.039 0.000 0.969 534 S CB -2.252 60.936 63.200 -0.021 0.000 1.136 534 S HN 0.789 nan 8.310 nan 0.000 0.635 535 Q N -1.680 118.048 119.800 -0.119 0.000 2.395 535 Q HA -0.223 4.117 4.340 0.000 0.000 0.326 535 Q C -0.420 175.529 176.000 -0.085 0.000 1.302 535 Q CA 1.726 57.424 55.803 -0.174 0.000 0.949 535 Q CB -2.887 25.586 28.738 -0.443 0.000 1.204 535 Q HN 0.688 nan 8.270 nan 0.000 0.444 536 T N -0.100 114.418 114.554 -0.060 0.000 2.971 536 T HA 0.649 4.999 4.350 0.000 0.000 0.304 536 T C -0.731 173.926 174.700 -0.073 0.000 1.038 536 T CA -0.412 61.658 62.100 -0.050 0.000 1.007 536 T CB 2.154 71.004 68.868 -0.030 0.000 1.055 536 T HN 0.201 nan 8.240 nan 0.000 0.451 537 V N 4.290 124.145 119.914 -0.099 0.000 2.789 537 V HA 0.739 4.859 4.120 0.000 0.000 0.311 537 V C -0.711 175.289 176.094 -0.155 0.000 1.073 537 V CA -0.875 61.350 62.300 -0.124 0.000 0.921 537 V CB 2.062 33.801 31.823 -0.139 0.000 1.009 537 V HN 0.954 nan 8.190 nan 0.000 0.426 538 Q N 2.965 122.672 119.800 -0.155 0.000 2.462 538 Q HA 0.900 5.240 4.340 0.000 0.000 0.285 538 Q C -1.305 174.591 176.000 -0.172 0.000 1.035 538 Q CA -1.219 54.479 55.803 -0.175 0.000 0.799 538 Q CB 3.105 31.760 28.738 -0.139 0.000 1.452 538 Q HN 0.561 nan 8.270 nan 0.000 0.404 539 R N 0.558 120.945 120.500 -0.188 0.000 2.604 539 R HA 0.755 5.095 4.340 0.000 0.000 0.281 539 R C -1.810 174.426 176.300 -0.106 0.000 1.020 539 R CA 0.081 56.086 56.100 -0.158 0.000 0.899 539 R CB 2.376 32.550 30.300 -0.209 0.000 1.205 539 R HN 0.873 nan 8.270 nan 0.000 0.450 540 A N 2.621 125.412 122.820 -0.049 0.000 2.302 540 A HA 0.716 5.036 4.320 0.000 0.000 0.285 540 A C -0.948 176.666 177.584 0.049 0.000 1.105 540 A CA -0.490 51.559 52.037 0.021 0.000 0.816 540 A CB 1.354 20.369 19.000 0.024 0.000 1.067 540 A HN 0.602 nan 8.150 nan 0.000 0.489 541 V N 1.228 121.228 119.914 0.144 0.000 2.932 541 V HA 0.652 4.772 4.120 0.000 0.000 0.307 541 V C -0.555 175.679 176.094 0.233 0.000 1.147 541 V CA -0.300 62.090 62.300 0.150 0.000 0.951 541 V CB 2.520 34.431 31.823 0.146 0.000 1.031 541 V HN 1.008 nan 8.190 nan 0.000 0.426 542 S N 3.790 119.587 115.700 0.161 0.000 2.503 542 S HA 0.468 4.938 4.470 0.000 0.000 0.301 542 S C 0.683 175.317 174.600 0.057 0.000 1.087 542 S CA -0.425 57.876 58.200 0.170 0.000 1.042 542 S CB 1.853 65.123 63.200 0.118 0.000 1.043 542 S HN 0.656 nan 8.310 nan 0.000 0.489 543 V N 2.437 122.337 119.914 -0.023 0.000 2.490 543 V HA -0.078 4.042 4.120 0.000 0.000 0.250 543 V C 0.828 176.785 176.094 -0.229 0.000 1.061 543 V CA 1.536 63.669 62.300 -0.279 0.000 1.064 543 V CB -0.544 30.817 31.823 -0.770 0.000 0.670 543 V HN 0.672 nan 8.190 nan 0.000 0.461 544 N N 0.000 118.627 118.700 -0.122 0.000 1.763 544 N HA 0.000 4.740 4.740 0.000 0.000 0.220 544 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 544 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667