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 3ha0_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 0.000 176.058 176.094 -0.060 0.000 1.182 336 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 336 V CB 0.000 31.741 31.823 -0.136 0.000 1.184 337 S N 3.255 118.927 115.700 -0.046 0.000 2.656 337 S HA 1.021 5.492 4.470 0.001 0.000 0.273 337 S C -0.835 173.686 174.600 -0.131 0.000 1.168 337 S CA -0.237 57.896 58.200 -0.111 0.000 0.817 337 S CB 2.512 65.642 63.200 -0.117 0.000 1.146 337 S HN 2.175 nan 8.310 nan 0.000 0.475 338 A N 0.577 123.208 122.820 -0.315 0.000 2.488 338 A HA 0.796 5.117 4.320 0.001 0.000 0.298 338 A C -2.063 175.253 177.584 -0.448 0.000 1.044 338 A CA -0.657 51.242 52.037 -0.229 0.000 0.693 338 A CB 0.901 19.820 19.000 -0.135 0.000 1.272 338 A HN 0.801 nan 8.150 nan 0.000 0.402 339 Y N 0.665 120.974 120.300 0.014 0.000 2.499 339 Y HA 0.728 5.279 4.550 0.001 0.000 0.347 339 Y C -0.453 175.472 175.900 0.041 0.000 0.987 339 Y CA -0.918 57.198 58.100 0.027 0.000 1.044 339 Y CB 2.364 40.840 38.460 0.027 0.000 1.245 339 Y HN 0.670 nan 8.280 nan 0.000 0.461 340 L N 2.683 124.025 121.223 0.198 0.000 2.408 340 L HA 0.842 5.183 4.340 0.001 0.000 0.268 340 L C -0.672 176.296 176.870 0.162 0.000 0.986 340 L CA -0.357 54.585 54.840 0.170 0.000 0.820 340 L CB 2.022 44.171 42.059 0.149 0.000 1.303 340 L HN 0.697 nan 8.230 nan 0.000 0.411 341 S N 3.265 119.048 115.700 0.137 0.000 2.632 341 S HA 0.813 5.284 4.470 0.001 0.000 0.289 341 S C -0.450 174.176 174.600 0.042 0.000 1.115 341 S CA -1.047 57.208 58.200 0.090 0.000 0.889 341 S CB 1.928 65.158 63.200 0.051 0.000 1.116 341 S HN 0.680 nan 8.310 nan 0.000 0.486 342 R N 0.315 120.826 120.500 0.019 0.000 2.553 342 R HA 0.565 4.906 4.340 0.001 0.000 0.263 342 R C -2.632 173.493 176.300 -0.292 0.000 1.066 342 R CA -2.028 54.008 56.100 -0.106 0.000 1.135 342 R CB -0.076 30.299 30.300 0.125 0.000 1.148 342 R HN 0.431 nan 8.270 nan 0.000 0.558 343 P HA -0.023 nan 4.420 nan 0.000 0.268 343 P C -0.618 176.496 177.300 -0.309 0.000 1.205 343 P CA -0.102 62.683 63.100 -0.525 0.000 0.771 343 P CB 0.707 31.915 31.700 -0.819 0.000 0.858 344 S N 3.190 118.770 115.700 -0.200 0.000 2.572 344 S HA 0.144 4.614 4.470 0.001 0.000 0.279 344 S C -1.666 172.866 174.600 -0.113 0.000 1.341 344 S CA -0.677 57.471 58.200 -0.088 0.000 1.043 344 S CB 0.061 63.265 63.200 0.007 0.000 0.887 344 S HN 0.254 nan 8.310 nan 0.000 0.516 345 P HA -0.119 nan 4.420 nan 0.000 0.216 345 P C 1.204 178.583 177.300 0.131 0.000 1.153 345 P CA 0.947 64.109 63.100 0.105 0.000 0.858 345 P CB -0.104 31.741 31.700 0.241 0.000 0.789 346 F N 1.042 120.995 119.950 0.006 0.000 2.095 346 F HA -0.196 4.332 4.527 0.001 0.000 0.298 346 F C 1.616 177.386 175.800 -0.050 0.000 1.104 346 F CA 1.771 59.775 58.000 0.005 0.000 1.232 346 F CB -0.802 38.193 39.000 -0.008 0.000 0.987 346 F HN -0.166 nan 8.300 nan 0.000 0.475 347 D N 0.229 120.508 120.400 -0.201 0.000 2.117 347 D HA -0.134 4.507 4.640 0.001 0.000 0.198 347 D C 2.234 178.303 176.300 -0.384 0.000 0.982 347 D CA 1.187 54.984 54.000 -0.338 0.000 0.828 347 D CB -0.567 40.114 40.800 -0.199 0.000 0.967 347 D HN 0.317 nan 8.370 nan 0.000 0.464 348 L N -0.483 120.476 121.223 -0.442 0.000 2.005 348 L HA -0.045 4.296 4.340 0.001 0.000 0.207 348 L C 1.873 178.412 176.870 -0.551 0.000 1.072 348 L CA 1.674 56.145 54.840 -0.614 0.000 0.744 348 L CB -0.672 40.812 42.059 -0.959 0.000 0.895 348 L HN -0.036 nan 8.230 nan 0.000 0.433 349 F N -2.101 117.766 119.950 -0.138 0.000 2.374 349 F HA 0.044 4.572 4.527 0.003 0.000 0.291 349 F C 2.002 177.717 175.800 -0.142 0.000 1.084 349 F CA 0.121 58.059 58.000 -0.104 0.000 1.413 349 F CB -0.104 38.860 39.000 -0.061 0.000 1.099 349 F HN 0.007 nan 8.300 nan 0.000 0.534 350 I N 0.193 120.717 120.570 -0.077 0.000 2.368 350 I HA -0.026 4.145 4.170 0.001 0.000 0.238 350 I C 2.107 178.061 176.117 -0.271 0.000 1.076 350 I CA 1.205 62.398 61.300 -0.177 0.000 1.397 350 I CB -0.619 37.225 38.000 -0.260 0.000 1.141 350 I HN -0.145 nan 8.210 nan 0.000 0.430 351 R N 0.884 121.095 120.500 -0.482 0.000 2.276 351 R HA 0.043 4.383 4.340 0.001 0.000 0.203 351 R C -0.007 176.152 176.300 -0.236 0.000 1.017 351 R CA 0.159 56.043 56.100 -0.360 0.000 1.010 351 R CB -0.140 29.888 30.300 -0.455 0.000 0.900 351 R HN 0.237 nan 8.270 nan 0.000 0.469 352 K N 1.031 121.291 120.400 -0.233 0.000 3.257 352 K HA -0.140 4.181 4.320 0.001 0.000 0.270 352 K C -0.778 175.719 176.600 -0.171 0.000 0.984 352 K CA 0.943 57.126 56.287 -0.175 0.000 0.739 352 K CB -1.608 30.828 32.500 -0.107 0.000 1.351 352 K HN 0.374 nan 8.250 nan 0.000 0.463 353 S N -1.297 114.275 115.700 -0.213 0.000 2.605 353 S HA 0.275 4.745 4.470 0.001 0.000 0.142 353 S C -2.253 172.206 174.600 -0.234 0.000 1.452 353 S CA -1.199 56.887 58.200 -0.190 0.000 1.240 353 S CB 1.311 64.420 63.200 -0.152 0.000 1.538 353 S HN 0.013 nan 8.310 nan 0.000 0.394 354 P HA 0.452 nan 4.420 nan 0.000 0.274 354 P C -0.182 176.893 177.300 -0.376 0.000 1.231 354 P CA 0.192 63.067 63.100 -0.374 0.000 0.790 354 P CB 1.117 32.525 31.700 -0.488 0.000 0.951 355 T N -0.677 113.638 114.554 -0.399 0.000 2.900 355 T HA 0.686 5.037 4.350 0.001 0.000 0.303 355 T C -0.121 174.321 174.700 -0.430 0.000 1.142 355 T CA -0.855 61.008 62.100 -0.395 0.000 1.007 355 T CB 1.226 69.930 68.868 -0.274 0.000 1.156 355 T HN 0.430 nan 8.240 nan 0.000 0.490 356 I N -0.742 119.563 120.570 -0.441 0.000 2.693 356 I HA 0.763 4.934 4.170 0.001 0.000 0.303 356 I C -1.092 174.948 176.117 -0.128 0.000 1.025 356 I CA -0.743 60.375 61.300 -0.303 0.000 1.086 356 I CB 1.725 39.551 38.000 -0.291 0.000 1.268 356 I HN 0.710 nan 8.210 nan 0.000 0.440 357 T N 4.265 118.838 114.554 0.031 0.000 2.841 357 T HA 0.307 4.658 4.350 0.001 0.000 0.283 357 T C -0.771 174.083 174.700 0.258 0.000 1.000 357 T CA -0.295 61.894 62.100 0.149 0.000 0.977 357 T CB 1.268 70.179 68.868 0.071 0.000 0.979 357 T HN 0.776 nan 8.240 nan 0.000 0.446 358 c N 5.502 124.303 118.600 0.335 0.000 2.250 358 c HA 0.653 5.224 4.570 0.001 0.000 0.319 358 c C -0.074 174.095 174.090 0.133 0.000 1.124 358 c CA -0.864 55.582 56.329 0.195 0.000 1.527 358 c CB -1.830 40.686 42.510 0.009 0.000 2.001 358 c HN 0.803 nan 8.230 nan 0.000 0.435 359 L N 6.633 127.941 121.223 0.142 0.000 2.371 359 L HA 0.710 5.051 4.340 0.001 0.000 0.272 359 L C -0.483 176.469 176.870 0.135 0.000 1.124 359 L CA 0.454 55.378 54.840 0.139 0.000 0.816 359 L CB 1.444 43.599 42.059 0.160 0.000 1.129 359 L HN 0.428 nan 8.230 nan 0.000 0.448 360 V N 5.739 125.718 119.914 0.108 0.000 2.462 360 V HA 0.311 4.432 4.120 0.001 0.000 0.288 360 V C -0.659 175.492 176.094 0.095 0.000 1.020 360 V CA -0.674 61.677 62.300 0.086 0.000 0.857 360 V CB 1.819 33.670 31.823 0.048 0.000 1.013 360 V HN 0.515 nan 8.190 nan 0.000 0.431 361 V N 3.766 123.751 119.914 0.120 0.000 2.334 361 V HA 0.327 4.448 4.120 0.001 0.000 0.267 361 V C -0.045 176.088 176.094 0.064 0.000 1.040 361 V CA -0.308 62.054 62.300 0.103 0.000 0.866 361 V CB 1.410 33.320 31.823 0.144 0.000 1.019 361 V HN 0.839 nan 8.190 nan 0.000 0.468 362 D N 4.508 124.940 120.400 0.053 0.000 2.396 362 D HA 0.299 4.940 4.640 0.001 0.000 0.225 362 D C 0.906 177.223 176.300 0.029 0.000 1.121 362 D CA -0.199 53.822 54.000 0.036 0.000 0.853 362 D CB 1.413 42.254 40.800 0.067 0.000 1.043 362 D HN 0.389 nan 8.370 nan 0.000 0.500 363 L N 2.346 123.577 121.223 0.013 0.000 2.141 363 L HA 0.047 4.388 4.340 0.001 0.000 0.209 363 L C 1.275 178.150 176.870 0.008 0.000 1.094 363 L CA 0.717 55.565 54.840 0.012 0.000 0.763 363 L CB -0.138 41.925 42.059 0.006 0.000 0.908 363 L HN 0.394 nan 8.230 nan 0.000 0.437 364 A N -0.003 122.818 122.820 0.001 0.000 2.938 364 A HA 0.516 4.837 4.320 0.001 0.000 0.344 364 A C -2.419 175.181 177.584 0.027 0.000 1.142 364 A CA -1.264 50.776 52.037 0.003 0.000 0.841 364 A CB -0.275 18.716 19.000 -0.015 0.000 1.083 364 A HN -0.088 nan 8.150 nan 0.000 0.479 365 P HA 0.209 nan 4.420 nan 0.000 0.264 365 P C 0.129 177.474 177.300 0.075 0.000 1.183 365 P CA 0.782 63.928 63.100 0.077 0.000 0.763 365 P CB 0.962 32.694 31.700 0.054 0.000 0.807 366 S N 1.958 117.730 115.700 0.121 0.000 2.810 366 S HA 0.448 4.919 4.470 0.001 0.000 0.315 366 S C -0.617 174.030 174.600 0.078 0.000 1.138 366 S CA -0.952 57.303 58.200 0.091 0.000 0.889 366 S CB 0.962 64.234 63.200 0.121 0.000 1.236 366 S HN 0.212 nan 8.310 nan 0.000 0.548 367 K N 1.875 122.321 120.400 0.076 0.000 2.349 367 K HA 0.602 4.922 4.320 0.001 0.000 0.288 367 K C 0.271 176.899 176.600 0.046 0.000 1.058 367 K CA 0.110 56.431 56.287 0.057 0.000 0.953 367 K CB 0.132 32.667 32.500 0.058 0.000 0.997 367 K HN 0.961 nan 8.250 nan 0.000 0.477 368 G N 1.621 110.411 108.800 -0.015 0.000 2.435 368 G HA2 -0.092 3.869 3.960 0.001 0.000 0.603 368 G HA3 -0.092 3.869 3.960 0.001 0.000 0.603 368 G C -0.924 173.905 174.900 -0.118 0.000 1.496 368 G CA -1.085 43.967 45.100 -0.079 0.000 0.896 368 G HN 0.317 nan 8.290 nan 0.000 0.657 369 T N 1.229 115.722 114.554 -0.102 0.000 2.817 369 T HA 0.508 4.858 4.350 0.001 0.000 0.293 369 T C 0.793 175.427 174.700 -0.110 0.000 0.964 369 T CA -0.376 61.676 62.100 -0.080 0.000 1.085 369 T CB 1.723 70.563 68.868 -0.046 0.000 0.921 369 T HN 0.720 nan 8.240 nan 0.000 0.502 370 V N 3.632 123.501 119.914 -0.075 0.000 2.583 370 V HA 0.283 4.404 4.120 0.001 0.000 0.287 370 V C 0.263 176.341 176.094 -0.026 0.000 1.051 370 V CA -0.416 61.857 62.300 -0.045 0.000 1.010 370 V CB 1.419 33.262 31.823 0.034 0.000 0.988 370 V HN 0.754 nan 8.190 nan 0.000 0.478 371 Q N 4.047 123.828 119.800 -0.032 0.000 2.274 371 Q HA 0.617 4.958 4.340 0.001 0.000 0.260 371 Q C -1.327 174.634 176.000 -0.066 0.000 0.974 371 Q CA -0.283 55.498 55.803 -0.038 0.000 0.876 371 Q CB 1.572 30.286 28.738 -0.040 0.000 1.297 371 Q HN 0.679 nan 8.270 nan 0.000 0.446 372 L N 3.636 124.805 121.223 -0.091 0.000 2.388 372 L HA 0.474 4.815 4.340 0.001 0.000 0.267 372 L C -0.791 175.902 176.870 -0.296 0.000 0.995 372 L CA -0.607 54.104 54.840 -0.215 0.000 0.864 372 L CB 1.857 43.798 42.059 -0.198 0.000 1.216 372 L HN 0.621 nan 8.230 nan 0.000 0.430 373 T N 0.581 114.948 114.554 -0.313 0.000 2.829 373 T HA 0.441 4.792 4.350 0.001 0.000 0.282 373 T C -0.650 173.840 174.700 -0.350 0.000 0.990 373 T CA -0.239 61.733 62.100 -0.213 0.000 1.028 373 T CB 1.022 69.841 68.868 -0.082 0.000 0.951 373 T HN 0.261 nan 8.240 nan 0.000 0.460 374 W N 1.714 123.048 121.300 0.057 0.000 2.578 374 W HA 0.614 5.274 4.660 0.001 0.000 0.346 374 W C 0.324 176.885 176.519 0.070 0.000 1.075 374 W CA -0.446 56.944 57.345 0.075 0.000 1.233 374 W CB 1.315 30.826 29.460 0.085 0.000 1.358 374 W HN 0.769 nan 8.180 nan 0.000 0.574 375 S N 0.706 116.620 115.700 0.356 0.000 2.578 375 S HA 0.636 5.107 4.470 0.001 0.000 0.272 375 S C -1.261 173.439 174.600 0.166 0.000 1.145 375 S CA -1.439 56.881 58.200 0.200 0.000 0.835 375 S CB 1.677 64.943 63.200 0.110 0.000 1.104 375 S HN 0.549 nan 8.310 nan 0.000 0.458 376 R N 0.102 120.635 120.500 0.054 0.000 2.604 376 R HA 0.748 5.089 4.340 0.001 0.000 0.287 376 R C 1.167 177.428 176.300 -0.065 0.000 0.970 376 R CA -0.392 55.661 56.100 -0.078 0.000 0.946 376 R CB 1.555 31.753 30.300 -0.170 0.000 1.127 376 R HN 0.857 nan 8.270 nan 0.000 0.473 377 A N 1.063 123.823 122.820 -0.100 0.000 2.015 377 A HA -0.143 4.178 4.320 0.001 0.000 0.219 377 A C 1.888 179.433 177.584 -0.065 0.000 1.163 377 A CA 1.741 53.739 52.037 -0.065 0.000 0.646 377 A CB -0.337 18.622 19.000 -0.067 0.000 0.806 377 A HN 0.796 nan 8.150 nan 0.000 0.448 378 S N -1.912 113.733 115.700 -0.091 0.000 2.387 378 S HA 0.306 4.777 4.470 0.001 0.000 0.226 378 S C 1.617 176.190 174.600 -0.046 0.000 1.026 378 S CA 1.340 59.498 58.200 -0.070 0.000 0.972 378 S CB -0.385 62.763 63.200 -0.086 0.000 0.814 378 S HN 1.796 nan 8.310 nan 0.000 0.477 379 G N 0.811 109.585 108.800 -0.043 0.000 2.184 379 G HA2 -0.178 3.783 3.960 0.001 0.000 0.206 379 G HA3 -0.178 3.783 3.960 0.001 0.000 0.206 379 G C -0.025 174.866 174.900 -0.015 0.000 0.995 379 G CA -0.139 44.949 45.100 -0.020 0.000 0.651 379 G HN 0.548 nan 8.290 nan 0.000 0.511 380 K N 1.077 121.459 120.400 -0.029 0.000 2.180 380 K HA 0.440 4.761 4.320 0.001 0.000 0.251 380 K C -2.274 174.325 176.600 -0.001 0.000 1.014 380 K CA -1.172 55.104 56.287 -0.018 0.000 0.913 380 K CB 0.468 32.950 32.500 -0.029 0.000 1.008 380 K HN 0.089 nan 8.250 nan 0.000 0.490 381 P HA 0.026 nan 4.420 nan 0.000 0.279 381 P C -0.735 176.574 177.300 0.015 0.000 1.239 381 P CA -0.565 62.542 63.100 0.012 0.000 0.789 381 P CB 0.702 32.401 31.700 -0.002 0.000 0.933 382 V N 0.068 120.004 119.914 0.036 0.000 2.785 382 V HA 0.407 4.528 4.120 0.001 0.000 0.300 382 V C 0.446 176.484 176.094 -0.094 0.000 1.062 382 V CA -0.734 61.586 62.300 0.034 0.000 1.029 382 V CB 0.755 32.649 31.823 0.118 0.000 1.024 382 V HN 0.364 nan 8.190 nan 0.000 0.477 383 Q N 1.454 121.158 119.800 -0.160 0.000 2.500 383 Q HA 0.231 4.572 4.340 0.001 0.000 0.215 383 Q C -0.181 175.642 176.000 -0.295 0.000 1.062 383 Q CA 0.066 55.684 55.803 -0.308 0.000 0.996 383 Q CB 0.362 28.961 28.738 -0.232 0.000 1.239 383 Q HN 0.874 nan 8.270 nan 0.000 0.578 384 H N 0.255 119.294 119.070 -0.051 0.000 2.767 384 H HA 0.225 4.782 4.556 0.002 0.000 0.316 384 H C 0.126 175.411 175.328 -0.073 0.000 1.059 384 H CA 0.136 56.164 56.048 -0.032 0.000 1.461 384 H CB 0.254 30.009 29.762 -0.012 0.000 1.475 384 H HN 0.661 nan 8.280 nan 0.000 0.531 385 S N 2.438 118.175 115.700 0.063 0.000 2.686 385 S HA 0.463 4.933 4.470 0.001 0.000 0.270 385 S C 0.119 174.756 174.600 0.062 0.000 1.194 385 S CA -0.701 57.493 58.200 -0.010 0.000 0.990 385 S CB 1.328 64.567 63.200 0.066 0.000 1.029 385 S HN 0.519 nan 8.310 nan 0.000 0.560 386 T N 1.062 115.652 114.554 0.060 0.000 2.890 386 T HA 0.458 4.809 4.350 0.001 0.000 0.295 386 T C -0.508 174.248 174.700 0.093 0.000 0.993 386 T CA -0.537 61.600 62.100 0.061 0.000 0.979 386 T CB 1.054 69.936 68.868 0.024 0.000 0.967 386 T HN 0.677 nan 8.240 nan 0.000 0.441 387 R N 2.452 123.006 120.500 0.091 0.000 2.536 387 R HA 0.662 5.003 4.340 0.001 0.000 0.279 387 R C -0.709 175.628 176.300 0.062 0.000 1.001 387 R CA -0.740 55.415 56.100 0.091 0.000 1.027 387 R CB 0.821 31.172 30.300 0.085 0.000 1.096 387 R HN 0.553 nan 8.270 nan 0.000 0.502 388 K N 2.561 122.997 120.400 0.060 0.000 2.543 388 K HA 0.244 4.564 4.320 0.001 0.000 0.255 388 K C -1.739 174.887 176.600 0.042 0.000 0.934 388 K CA -0.554 55.760 56.287 0.045 0.000 0.810 388 K CB 1.854 34.379 32.500 0.041 0.000 1.315 388 K HN 0.694 nan 8.250 nan 0.000 0.433 389 E N 2.892 123.113 120.200 0.034 0.000 2.314 389 E HA 0.264 4.615 4.350 0.001 0.000 0.272 389 E C -1.533 175.082 176.600 0.026 0.000 0.884 389 E CA -0.922 55.498 56.400 0.032 0.000 0.753 389 E CB 2.463 32.181 29.700 0.030 0.000 1.213 389 E HN 0.633 nan 8.360 nan 0.000 0.432 390 E N 1.715 121.930 120.200 0.026 0.000 2.347 390 E HA 0.324 4.674 4.350 0.001 0.000 0.285 390 E C -1.298 175.314 176.600 0.021 0.000 0.925 390 E CA -0.985 55.428 56.400 0.021 0.000 0.779 390 E CB 1.545 31.255 29.700 0.017 0.000 1.233 390 E HN 0.133 nan 8.360 nan 0.000 0.414 391 K N 2.915 123.326 120.400 0.019 0.000 2.312 391 K HA 0.155 4.476 4.320 0.001 0.000 0.287 391 K C 0.096 176.704 176.600 0.015 0.000 1.062 391 K CA -0.643 55.656 56.287 0.019 0.000 0.934 391 K CB 0.900 33.410 32.500 0.017 0.000 1.027 391 K HN 0.434 nan 8.250 nan 0.000 0.478 392 Q N 1.978 121.787 119.800 0.015 0.000 2.500 392 Q HA 0.022 4.363 4.340 0.001 0.000 0.215 392 Q C 1.429 177.434 176.000 0.009 0.000 1.062 392 Q CA 0.216 56.026 55.803 0.011 0.000 0.996 392 Q CB 0.475 29.220 28.738 0.011 0.000 1.239 392 Q HN 0.630 nan 8.270 nan 0.000 0.578 393 R N 0.386 120.889 120.500 0.006 0.000 2.148 393 R HA -0.095 4.245 4.340 0.001 0.000 0.223 393 R C 0.669 176.972 176.300 0.005 0.000 1.088 393 R CA 1.652 57.754 56.100 0.004 0.000 0.985 393 R CB -0.263 30.038 30.300 0.002 0.000 0.880 393 R HN 0.506 nan 8.270 nan 0.000 0.451 394 N N -0.054 118.650 118.700 0.006 0.000 2.383 394 N HA 0.112 4.853 4.740 0.001 0.000 0.192 394 N C 1.063 176.578 175.510 0.008 0.000 1.141 394 N CA 0.644 53.698 53.050 0.006 0.000 0.851 394 N CB 0.872 39.363 38.487 0.006 0.000 0.976 394 N HN 0.483 nan 8.380 nan 0.000 0.465 395 G N -0.961 107.845 108.800 0.010 0.000 2.308 395 G HA2 -0.281 3.680 3.960 0.001 0.000 0.221 395 G HA3 -0.281 3.680 3.960 0.001 0.000 0.221 395 G C 0.266 175.176 174.900 0.016 0.000 1.032 395 G CA 0.185 45.292 45.100 0.012 0.000 0.623 395 G HN 0.440 nan 8.290 nan 0.000 0.506 396 T N 1.594 116.158 114.554 0.017 0.000 2.946 396 T HA 0.368 4.719 4.350 0.001 0.000 0.312 396 T C 0.043 174.760 174.700 0.028 0.000 1.066 396 T CA 0.793 62.907 62.100 0.023 0.000 1.138 396 T CB 1.310 70.192 68.868 0.024 0.000 1.014 396 T HN 0.780 nan 8.240 nan 0.000 0.544 397 L N 3.857 125.101 121.223 0.036 0.000 2.287 397 L HA 0.446 4.787 4.340 0.001 0.000 0.287 397 L C -0.024 176.874 176.870 0.046 0.000 1.022 397 L CA 0.044 54.907 54.840 0.040 0.000 0.814 397 L CB 1.478 43.566 42.059 0.047 0.000 1.217 397 L HN 0.553 nan 8.230 nan 0.000 0.420 398 T N 4.816 119.395 114.554 0.042 0.000 2.749 398 T HA 0.598 4.949 4.350 0.001 0.000 0.287 398 T C -0.640 174.089 174.700 0.049 0.000 0.970 398 T CA -0.285 61.844 62.100 0.047 0.000 0.980 398 T CB 0.996 69.887 68.868 0.038 0.000 0.924 398 T HN 0.349 nan 8.240 nan 0.000 0.456 399 V N 4.313 124.262 119.914 0.058 0.000 2.540 399 V HA 0.748 4.869 4.120 0.001 0.000 0.302 399 V C 0.389 176.523 176.094 0.066 0.000 1.035 399 V CA -0.799 61.535 62.300 0.057 0.000 0.873 399 V CB 2.036 33.891 31.823 0.054 0.000 0.992 399 V HN 1.068 nan 8.190 nan 0.000 0.428 400 T N 0.588 115.185 114.554 0.071 0.000 2.907 400 T HA 0.798 5.149 4.350 0.001 0.000 0.290 400 T C -0.599 174.176 174.700 0.125 0.000 1.066 400 T CA -0.854 61.303 62.100 0.094 0.000 1.012 400 T CB 2.033 70.953 68.868 0.085 0.000 1.184 400 T HN 0.683 nan 8.240 nan 0.000 0.522 401 S N -0.075 115.743 115.700 0.197 0.000 2.668 401 S HA 0.566 5.036 4.470 0.001 0.000 0.277 401 S C -1.246 173.585 174.600 0.385 0.000 1.170 401 S CA -0.519 57.870 58.200 0.314 0.000 0.994 401 S CB 1.436 64.886 63.200 0.417 0.000 1.051 401 S HN 0.884 nan 8.310 nan 0.000 0.484 402 T N 4.918 119.572 114.554 0.167 0.000 2.788 402 T HA 0.490 4.841 4.350 0.001 0.000 0.296 402 T C -0.951 173.602 174.700 -0.245 0.000 1.009 402 T CA -0.277 61.807 62.100 -0.026 0.000 0.949 402 T CB 0.698 69.545 68.868 -0.034 0.000 0.946 402 T HN 0.533 nan 8.240 nan 0.000 0.453 403 L N 7.701 128.589 121.223 -0.558 0.000 2.294 403 L HA 0.555 4.896 4.340 0.001 0.000 0.283 403 L C -2.658 173.875 176.870 -0.562 0.000 1.015 403 L CA -2.224 52.135 54.840 -0.801 0.000 0.831 403 L CB 0.993 42.046 42.059 -1.677 0.000 1.217 403 L HN 0.273 nan 8.230 nan 0.000 0.420 404 P HA 0.196 nan 4.420 nan 0.000 0.268 404 P C -1.239 175.862 177.300 -0.331 0.000 1.205 404 P CA -0.020 62.893 63.100 -0.311 0.000 0.771 404 P CB 0.911 32.484 31.700 -0.210 0.000 0.858 405 V N 0.061 119.780 119.914 -0.325 0.000 2.962 405 V HA 0.848 4.969 4.120 0.001 0.000 0.313 405 V C 0.252 176.273 176.094 -0.123 0.000 1.099 405 V CA -1.125 61.017 62.300 -0.264 0.000 0.971 405 V CB 1.555 33.069 31.823 -0.514 0.000 1.028 405 V HN 0.621 nan 8.190 nan 0.000 0.430 406 G N 1.534 110.340 108.800 0.010 0.000 2.432 406 G HA2 0.391 4.352 3.960 0.001 0.000 0.239 406 G HA3 0.391 4.352 3.960 0.001 0.000 0.239 406 G C 0.670 175.592 174.900 0.036 0.000 1.291 406 G CA 0.586 45.700 45.100 0.023 0.000 0.863 406 G HN 1.015 nan 8.290 nan 0.000 0.560 407 T N 1.636 116.187 114.554 -0.005 0.000 2.643 407 T HA -0.175 4.175 4.350 0.001 0.000 0.264 407 T C 2.435 177.175 174.700 0.067 0.000 1.045 407 T CA 1.349 63.447 62.100 -0.003 0.000 1.155 407 T CB -0.158 68.691 68.868 -0.032 0.000 0.863 407 T HN 0.544 nan 8.240 nan 0.000 0.420 408 R N 0.737 121.270 120.500 0.055 0.000 2.096 408 R HA -0.138 4.203 4.340 0.001 0.000 0.235 408 R C 1.886 178.239 176.300 0.088 0.000 1.127 408 R CA 1.669 57.806 56.100 0.063 0.000 0.968 408 R CB -0.233 30.090 30.300 0.039 0.000 0.861 408 R HN 0.326 nan 8.270 nan 0.000 0.440 409 D N -0.225 120.246 120.400 0.117 0.000 2.084 409 D HA -0.251 4.390 4.640 0.001 0.000 0.194 409 D C 1.521 177.941 176.300 0.201 0.000 0.990 409 D CA 1.080 55.166 54.000 0.145 0.000 0.826 409 D CB -0.621 40.299 40.800 0.201 0.000 0.971 409 D HN 0.398 nan 8.370 nan 0.000 0.453 410 W N 1.160 122.517 121.300 0.094 0.000 2.355 410 W HA -0.185 4.476 4.660 0.001 0.000 0.309 410 W C 1.909 178.457 176.519 0.049 0.000 1.206 410 W CA 0.559 57.965 57.345 0.101 0.000 1.284 410 W CB -0.397 29.069 29.460 0.009 0.000 1.145 410 W HN -0.099 nan 8.180 nan 0.000 0.502 411 I N 1.573 122.255 120.570 0.188 0.000 2.151 411 I HA -0.302 3.869 4.170 0.001 0.000 0.243 411 I C 1.937 178.042 176.117 -0.021 0.000 1.080 411 I CA 1.831 63.188 61.300 0.094 0.000 1.339 411 I CB -0.903 37.178 38.000 0.135 0.000 1.039 411 I HN -0.031 nan 8.210 nan 0.000 0.409 412 E N 0.587 120.780 120.200 -0.013 0.000 2.365 412 E HA 0.232 4.583 4.350 0.001 0.000 0.188 412 E C 0.683 177.229 176.600 -0.089 0.000 1.102 412 E CA 0.417 56.796 56.400 -0.036 0.000 0.927 412 E CB -0.407 29.287 29.700 -0.010 0.000 1.073 412 E HN 0.507 nan 8.360 nan 0.000 0.467 413 G N 2.482 111.176 108.800 -0.177 0.000 2.587 413 G HA2 -0.209 3.752 3.960 0.001 0.000 0.274 413 G HA3 -0.209 3.752 3.960 0.001 0.000 0.274 413 G C -0.599 174.182 174.900 -0.199 0.000 1.046 413 G CA -0.268 44.689 45.100 -0.238 0.000 1.308 413 G HN 0.100 nan 8.290 nan 0.000 0.529 414 E N 0.775 120.842 120.200 -0.221 0.000 2.199 414 E HA 0.493 4.844 4.350 0.001 0.000 0.265 414 E C 0.198 176.649 176.600 -0.248 0.000 0.882 414 E CA -0.497 55.780 56.400 -0.204 0.000 0.759 414 E CB 1.683 31.279 29.700 -0.174 0.000 1.148 414 E HN 0.240 nan 8.360 nan 0.000 0.412 415 T N 2.736 117.151 114.554 -0.232 0.000 2.856 415 T HA 0.377 4.727 4.350 0.001 0.000 0.292 415 T C -0.483 174.112 174.700 -0.176 0.000 0.980 415 T CA -0.079 61.953 62.100 -0.113 0.000 1.091 415 T CB 0.111 68.944 68.868 -0.058 0.000 0.936 415 T HN 0.178 nan 8.240 nan 0.000 0.503 416 Y N 1.567 121.964 120.300 0.162 0.000 2.409 416 Y HA 0.465 5.016 4.550 0.001 0.000 0.339 416 Y C 0.608 176.653 175.900 0.241 0.000 1.033 416 Y CA -0.979 57.258 58.100 0.230 0.000 1.094 416 Y CB 1.580 40.221 38.460 0.301 0.000 1.210 416 Y HN 0.486 nan 8.280 nan 0.000 0.456 417 Q N 1.909 121.933 119.800 0.373 0.000 2.337 417 Q HA 0.487 4.827 4.340 0.001 0.000 0.270 417 Q C -1.441 174.648 176.000 0.149 0.000 1.043 417 Q CA -0.737 55.197 55.803 0.219 0.000 0.794 417 Q CB 2.786 31.591 28.738 0.113 0.000 1.281 417 Q HN 0.736 nan 8.270 nan 0.000 0.446 418 c N 3.595 122.178 118.600 -0.030 0.000 2.251 418 c HA 0.518 5.089 4.570 0.001 0.000 0.323 418 c C -0.180 173.761 174.090 -0.249 0.000 1.241 418 c CA -0.348 55.757 56.329 -0.372 0.000 1.601 418 c CB -0.016 42.193 42.510 -0.502 0.000 2.251 418 c HN 0.841 nan 8.230 nan 0.000 0.488 419 R N 4.520 124.868 120.500 -0.254 0.000 2.474 419 R HA 0.804 5.145 4.340 0.001 0.000 0.295 419 R C -1.187 175.012 176.300 -0.168 0.000 0.980 419 R CA -0.358 55.648 56.100 -0.156 0.000 0.934 419 R CB 1.348 31.589 30.300 -0.098 0.000 1.101 419 R HN 0.649 nan 8.270 nan 0.000 0.469 420 V N 1.954 121.804 119.914 -0.107 0.000 2.864 420 V HA 0.499 4.620 4.120 0.001 0.000 0.314 420 V C -0.561 175.511 176.094 -0.037 0.000 1.073 420 V CA -0.725 61.529 62.300 -0.077 0.000 0.956 420 V CB 2.312 34.100 31.823 -0.058 0.000 1.023 420 V HN 0.877 nan 8.190 nan 0.000 0.435 421 T N 2.637 117.181 114.554 -0.017 0.000 3.135 421 T HA 0.252 4.602 4.350 0.001 0.000 0.357 421 T C -0.666 174.047 174.700 0.022 0.000 1.112 421 T CA -0.301 61.798 62.100 -0.001 0.000 1.290 421 T CB -0.303 68.549 68.868 -0.026 0.000 1.018 421 T HN 0.749 nan 8.240 nan 0.000 0.527 422 H N 4.038 123.092 119.070 -0.026 0.000 2.610 422 H HA 0.189 4.746 4.556 0.001 0.000 0.336 422 H C -1.891 173.422 175.328 -0.025 0.000 1.087 422 H CA -1.761 54.282 56.048 -0.009 0.000 1.405 422 H CB 1.749 31.518 29.762 0.012 0.000 1.460 422 H HN 0.153 nan 8.280 nan 0.000 0.538 423 P HA -0.176 nan 4.420 nan 0.000 0.216 423 P C -0.050 177.134 177.300 -0.194 0.000 1.167 423 P CA 1.600 64.530 63.100 -0.283 0.000 0.914 423 P CB 0.082 31.549 31.700 -0.388 0.000 0.793 424 H N -0.115 119.088 119.070 0.221 0.000 2.818 424 H HA 0.340 4.897 4.556 0.001 0.000 0.269 424 H C 0.075 175.539 175.328 0.226 0.000 1.277 424 H CA -0.570 55.609 56.048 0.218 0.000 1.290 424 H CB -0.286 29.589 29.762 0.188 0.000 1.479 424 H HN 0.016 nan 8.280 nan 0.000 0.507 425 L N 1.101 122.433 121.223 0.182 0.000 2.393 425 L HA 0.518 4.859 4.340 0.001 0.000 0.260 425 L C -2.073 174.828 176.870 0.052 0.000 1.002 425 L CA -1.849 53.050 54.840 0.098 0.000 0.818 425 L CB 0.926 43.039 42.059 0.092 0.000 1.369 425 L HN 0.009 nan 8.230 nan 0.000 0.412 426 P HA 0.272 nan 4.420 nan 0.000 0.215 426 P C -0.217 177.086 177.300 0.007 0.000 1.157 426 P CA 0.729 63.837 63.100 0.014 0.000 0.869 426 P CB 0.355 32.058 31.700 0.004 0.000 0.781 427 R N -0.738 119.762 120.500 0.000 0.000 2.912 427 R HA 0.743 5.084 4.340 0.001 0.000 0.262 427 R C -0.694 175.603 176.300 -0.006 0.000 1.057 427 R CA -1.029 55.069 56.100 -0.005 0.000 0.981 427 R CB 1.100 31.394 30.300 -0.010 0.000 1.201 427 R HN 0.032 nan 8.270 nan 0.000 0.484 428 A N 1.869 124.683 122.820 -0.010 0.000 2.289 428 A HA 0.468 4.789 4.320 0.001 0.000 0.298 428 A C 0.067 177.636 177.584 -0.026 0.000 1.208 428 A CA -0.528 51.500 52.037 -0.015 0.000 0.845 428 A CB 0.174 19.164 19.000 -0.018 0.000 1.125 428 A HN 0.534 nan 8.150 nan 0.000 0.517 429 L N 2.331 123.533 121.223 -0.034 0.000 2.410 429 L HA 0.300 4.641 4.340 0.001 0.000 0.273 429 L C 0.143 176.981 176.870 -0.054 0.000 1.152 429 L CA -0.008 54.803 54.840 -0.048 0.000 0.855 429 L CB 0.816 42.840 42.059 -0.060 0.000 1.129 429 L HN 0.764 nan 8.230 nan 0.000 0.463 430 M N 4.616 124.188 119.600 -0.046 0.000 2.311 430 M HA 0.453 4.934 4.480 0.001 0.000 0.325 430 M C -1.070 175.211 176.300 -0.033 0.000 1.061 430 M CA -0.186 55.091 55.300 -0.039 0.000 0.957 430 M CB 1.243 33.829 32.600 -0.023 0.000 1.646 430 M HN 0.301 nan 8.290 nan 0.000 0.434 431 R N 2.428 122.911 120.500 -0.028 0.000 2.575 431 R HA 0.696 5.037 4.340 0.001 0.000 0.293 431 R C -1.255 175.077 176.300 0.053 0.000 0.983 431 R CA -0.590 55.513 56.100 0.005 0.000 0.887 431 R CB 1.724 32.020 30.300 -0.006 0.000 1.184 431 R HN 0.859 nan 8.270 nan 0.000 0.445 432 S N -0.065 115.685 115.700 0.083 0.000 2.536 432 S HA 0.699 5.170 4.470 0.001 0.000 0.298 432 S C -0.447 174.257 174.600 0.173 0.000 1.083 432 S CA -0.639 57.639 58.200 0.131 0.000 0.995 432 S CB 2.608 65.861 63.200 0.089 0.000 1.058 432 S HN 0.483 nan 8.310 nan 0.000 0.488 433 T N 0.648 115.357 114.554 0.258 0.000 2.900 433 T HA 0.766 5.117 4.350 0.001 0.000 0.303 433 T C -1.114 173.777 174.700 0.318 0.000 1.142 433 T CA -0.165 62.124 62.100 0.316 0.000 1.007 433 T CB 1.926 71.037 68.868 0.404 0.000 1.156 433 T HN 0.978 nan 8.240 nan 0.000 0.490 434 T N 1.598 116.241 114.554 0.150 0.000 2.733 434 T HA 0.382 4.733 4.350 0.001 0.000 0.312 434 T C -1.615 172.786 174.700 -0.498 0.000 1.590 434 T CA -0.747 61.096 62.100 -0.428 0.000 1.005 434 T CB 1.435 70.148 68.868 -0.258 0.000 1.528 434 T HN 0.761 nan 8.240 nan 0.000 0.496 435 K N 2.652 122.485 120.400 -0.945 0.000 2.395 435 K HA 0.186 4.506 4.320 0.001 0.000 0.283 435 K C 0.292 176.819 176.600 -0.121 0.000 1.068 435 K CA 0.007 56.036 56.287 -0.429 0.000 1.039 435 K CB -0.071 32.098 32.500 -0.551 0.000 0.924 435 K HN 0.668 nan 8.250 nan 0.000 0.468 436 T N 1.312 115.886 114.554 0.034 0.000 2.769 436 T HA 0.096 4.447 4.350 0.001 0.000 0.293 436 T C -0.071 174.660 174.700 0.051 0.000 0.931 436 T CA -0.617 61.512 62.100 0.048 0.000 1.139 436 T CB 0.773 69.695 68.868 0.089 0.000 0.881 436 T HN 0.323 nan 8.240 nan 0.000 0.532 437 S N 3.493 119.211 115.700 0.029 0.000 2.475 437 S HA 0.601 5.072 4.470 0.001 0.000 0.249 437 S C 0.749 175.378 174.600 0.048 0.000 1.298 437 S CA -0.810 57.412 58.200 0.036 0.000 1.125 437 S CB 0.707 63.912 63.200 0.008 0.000 1.054 437 S HN 1.067 nan 8.310 nan 0.000 0.484 438 G N 2.405 111.249 108.800 0.072 0.000 3.122 438 G HA2 0.710 4.671 3.960 0.001 0.000 0.180 438 G HA3 0.710 4.671 3.960 0.001 0.000 0.180 438 G C -2.741 172.208 174.900 0.082 0.000 1.279 438 G CA -1.217 43.928 45.100 0.076 0.000 0.987 438 G HN 0.429 nan 8.290 nan 0.000 0.589 439 P HA 0.349 nan 4.420 nan 0.000 0.276 439 P C -0.636 176.734 177.300 0.118 0.000 1.230 439 P CA -0.101 63.049 63.100 0.083 0.000 0.776 439 P CB 1.210 32.950 31.700 0.066 0.000 0.888 440 R N 1.415 121.983 120.500 0.113 0.000 2.536 440 R HA 0.806 5.147 4.340 0.001 0.000 0.279 440 R C -0.521 175.859 176.300 0.133 0.000 1.001 440 R CA -0.780 55.412 56.100 0.153 0.000 1.027 440 R CB 1.746 32.123 30.300 0.128 0.000 1.096 440 R HN 0.623 nan 8.270 nan 0.000 0.502 441 A N 1.007 123.928 122.820 0.169 0.000 2.512 441 A HA 0.559 4.880 4.320 0.001 0.000 0.294 441 A C -1.086 176.528 177.584 0.050 0.000 1.054 441 A CA -0.665 51.430 52.037 0.098 0.000 0.756 441 A CB 1.424 20.474 19.000 0.082 0.000 1.293 441 A HN 0.762 nan 8.150 nan 0.000 0.395 442 A N 3.731 126.552 122.820 0.002 0.000 2.371 442 A HA 0.760 5.081 4.320 0.001 0.000 0.257 442 A C -2.265 175.260 177.584 -0.099 0.000 1.089 442 A CA -1.185 50.803 52.037 -0.082 0.000 0.794 442 A CB -0.312 18.659 19.000 -0.049 0.000 1.029 442 A HN 0.570 nan 8.150 nan 0.000 0.488 443 P HA 0.293 nan 4.420 nan 0.000 0.278 443 P C -0.922 176.316 177.300 -0.104 0.000 1.238 443 P CA -0.217 62.824 63.100 -0.098 0.000 0.794 443 P CB 0.812 32.319 31.700 -0.322 0.000 0.955 444 E N 0.627 120.792 120.200 -0.058 0.000 2.156 444 E HA 0.429 4.780 4.350 0.001 0.000 0.279 444 E C -0.717 175.666 176.600 -0.362 0.000 0.965 444 E CA -0.987 55.285 56.400 -0.214 0.000 0.789 444 E CB 1.489 31.131 29.700 -0.096 0.000 1.098 444 E HN 0.143 nan 8.360 nan 0.000 0.397 445 V N 3.696 123.267 119.914 -0.572 0.000 2.495 445 V HA 0.409 4.530 4.120 0.001 0.000 0.298 445 V C -1.081 174.584 176.094 -0.714 0.000 1.031 445 V CA -0.830 61.177 62.300 -0.488 0.000 0.871 445 V CB 0.518 32.143 31.823 -0.330 0.000 0.988 445 V HN 0.593 nan 8.190 nan 0.000 0.432 446 Y N 1.977 122.187 120.300 -0.151 0.000 2.457 446 Y HA 0.787 5.337 4.550 0.000 0.000 0.343 446 Y C 0.124 175.785 175.900 -0.398 0.000 0.994 446 Y CA -0.728 57.205 58.100 -0.278 0.000 1.031 446 Y CB 2.324 40.665 38.460 -0.198 0.000 1.246 446 Y HN 0.749 nan 8.280 nan 0.000 0.449 447 A N 3.519 126.077 122.820 -0.438 0.000 2.371 447 A HA 0.916 5.237 4.320 0.001 0.000 0.311 447 A C -1.683 175.613 177.584 -0.480 0.000 1.068 447 A CA -0.596 51.268 52.037 -0.287 0.000 0.744 447 A CB 0.734 19.680 19.000 -0.089 0.000 1.239 447 A HN 0.625 nan 8.150 nan 0.000 0.435 448 F N 0.500 120.572 119.950 0.204 0.000 2.603 448 F HA 0.774 5.301 4.527 0.001 0.000 0.317 448 F C 0.465 176.332 175.800 0.112 0.000 1.066 448 F CA -0.570 57.516 58.000 0.143 0.000 0.941 448 F CB 2.564 41.642 39.000 0.131 0.000 1.291 448 F HN 0.744 nan 8.300 nan 0.000 0.472 449 A N 0.569 123.547 122.820 0.264 0.000 2.371 449 A HA 0.677 4.998 4.320 0.001 0.000 0.311 449 A C -0.508 177.118 177.584 0.071 0.000 1.068 449 A CA -0.781 51.320 52.037 0.105 0.000 0.744 449 A CB 0.828 19.846 19.000 0.030 0.000 1.239 449 A HN 0.761 nan 8.150 nan 0.000 0.435 450 T N 1.369 115.942 114.554 0.031 0.000 2.919 450 T HA 0.522 4.873 4.350 0.001 0.000 0.302 450 T C -2.250 172.428 174.700 -0.036 0.000 1.031 450 T CA -1.031 61.087 62.100 0.030 0.000 1.127 450 T CB 0.173 69.078 68.868 0.061 0.000 0.952 450 T HN 0.392 nan 8.240 nan 0.000 0.540 451 P HA 0.194 nan 4.420 nan 0.000 0.273 451 P C -0.207 176.932 177.300 -0.268 0.000 1.250 451 P CA -0.603 62.363 63.100 -0.223 0.000 0.793 451 P CB 0.314 31.796 31.700 -0.363 0.000 1.011 452 E N 0.222 120.226 120.200 -0.325 0.000 2.227 452 E HA 0.316 4.666 4.350 0.001 0.000 0.282 452 E C -1.327 175.065 176.600 -0.346 0.000 1.015 452 E CA -0.674 55.591 56.400 -0.226 0.000 0.823 452 E CB 0.508 30.111 29.700 -0.162 0.000 1.081 452 E HN 0.308 nan 8.360 nan 0.000 0.396 453 W N 2.920 124.207 121.300 -0.022 0.000 2.573 453 W HA 0.349 5.010 4.660 0.001 0.000 0.326 453 W C -2.180 174.340 176.519 0.001 0.000 1.049 453 W CA -2.428 54.910 57.345 -0.011 0.000 1.220 453 W CB 0.915 30.368 29.460 -0.011 0.000 1.373 453 W HN 0.452 nan 8.180 nan 0.000 0.507 454 P HA 0.163 nan 4.420 nan 0.000 0.265 454 P C 0.827 178.208 177.300 0.136 0.000 1.193 454 P CA 1.419 64.600 63.100 0.135 0.000 0.765 454 P CB 0.738 32.503 31.700 0.107 0.000 0.823 455 G N 1.675 110.537 108.800 0.102 0.000 2.424 455 G HA2 -0.208 3.753 3.960 0.001 0.000 0.207 455 G HA3 -0.208 3.753 3.960 0.001 0.000 0.207 455 G C 0.361 175.310 174.900 0.083 0.000 1.061 455 G CA 0.181 45.329 45.100 0.080 0.000 0.657 455 G HN 0.733 nan 8.290 nan 0.000 0.508 456 S N 0.978 116.744 115.700 0.111 0.000 2.406 456 S HA 0.596 5.067 4.470 0.001 0.000 0.224 456 S C 0.861 175.546 174.600 0.143 0.000 1.426 456 S CA 0.297 58.564 58.200 0.112 0.000 1.179 456 S CB 0.285 63.545 63.200 0.100 0.000 1.042 456 S HN 0.831 nan 8.310 nan 0.000 0.479 457 R N 1.359 121.949 120.500 0.150 0.000 2.565 457 R HA 0.436 4.776 4.340 0.001 0.000 0.347 457 R C -0.425 176.066 176.300 0.318 0.000 1.010 457 R CA -0.231 55.994 56.100 0.208 0.000 1.126 457 R CB 0.033 30.437 30.300 0.172 0.000 1.331 457 R HN 0.182 nan 8.270 nan 0.000 0.552 458 D N 1.698 122.229 120.400 0.219 0.000 2.349 458 D HA 0.065 4.706 4.640 0.001 0.000 0.214 458 D C -0.499 175.898 176.300 0.162 0.000 1.063 458 D CA 0.552 54.638 54.000 0.144 0.000 0.847 458 D CB 0.535 41.365 40.800 0.050 0.000 0.933 458 D HN 0.447 nan 8.370 nan 0.000 0.513 459 K N -0.890 119.684 120.400 0.290 0.000 2.557 459 K HA 0.565 4.886 4.320 0.001 0.000 0.261 459 K C -0.805 175.941 176.600 0.244 0.000 0.932 459 K CA -1.019 55.424 56.287 0.260 0.000 0.829 459 K CB 2.244 34.804 32.500 0.100 0.000 1.358 459 K HN -0.342 nan 8.250 nan 0.000 0.430 460 R N 0.765 121.386 120.500 0.201 0.000 2.888 460 R HA 0.545 4.885 4.340 0.001 0.000 0.266 460 R C -0.922 175.351 176.300 -0.046 0.000 1.020 460 R CA -0.914 55.197 56.100 0.018 0.000 0.963 460 R CB 2.377 32.593 30.300 -0.140 0.000 1.197 460 R HN 0.838 nan 8.270 nan 0.000 0.481 461 T N 2.018 116.536 114.554 -0.059 0.000 2.792 461 T HA 0.527 4.878 4.350 0.001 0.000 0.280 461 T C 0.101 174.749 174.700 -0.088 0.000 0.990 461 T CA -0.607 61.444 62.100 -0.081 0.000 0.960 461 T CB 1.140 69.991 68.868 -0.027 0.000 0.939 461 T HN 0.189 nan 8.240 nan 0.000 0.439 462 L N 2.475 123.595 121.223 -0.172 0.000 2.309 462 L HA 0.815 5.156 4.340 0.001 0.000 0.282 462 L C 0.227 177.150 176.870 0.088 0.000 1.036 462 L CA -0.956 53.830 54.840 -0.091 0.000 0.806 462 L CB 1.381 43.238 42.059 -0.336 0.000 1.220 462 L HN 0.723 nan 8.230 nan 0.000 0.429 463 A N 2.073 125.083 122.820 0.316 0.000 2.374 463 A HA 0.719 5.040 4.320 0.001 0.000 0.317 463 A C -1.295 176.635 177.584 0.576 0.000 1.094 463 A CA -0.463 51.846 52.037 0.453 0.000 0.765 463 A CB 1.843 21.086 19.000 0.405 0.000 1.268 463 A HN 0.754 nan 8.150 nan 0.000 0.438 464 c N 2.402 121.337 118.600 0.558 0.000 2.535 464 c HA 0.713 5.284 4.570 0.001 0.000 0.319 464 c C -1.434 172.853 174.090 0.328 0.000 1.171 464 c CA -0.547 55.989 56.329 0.344 0.000 1.394 464 c CB 0.664 43.226 42.510 0.087 0.000 1.990 464 c HN 0.981 nan 8.230 nan 0.000 0.466 465 L N 7.669 129.043 121.223 0.250 0.000 2.298 465 L HA 0.704 5.044 4.340 0.001 0.000 0.284 465 L C -0.887 176.032 176.870 0.081 0.000 1.013 465 L CA -0.092 54.769 54.840 0.035 0.000 0.824 465 L CB 0.917 43.028 42.059 0.086 0.000 1.221 465 L HN 0.517 nan 8.230 nan 0.000 0.418 466 I N 5.615 126.208 120.570 0.038 0.000 2.339 466 I HA 0.440 4.611 4.170 0.001 0.000 0.290 466 I C -0.125 176.172 176.117 0.300 0.000 0.994 466 I CA -0.231 61.124 61.300 0.092 0.000 1.191 466 I CB 1.323 39.331 38.000 0.012 0.000 1.343 466 I HN 0.813 nan 8.210 nan 0.000 0.458 467 Q N 4.984 124.980 119.800 0.327 0.000 2.626 467 Q HA 0.483 4.824 4.340 0.001 0.000 0.300 467 Q C -0.669 175.501 176.000 0.283 0.000 0.988 467 Q CA -0.806 55.199 55.803 0.337 0.000 0.761 467 Q CB 1.696 30.549 28.738 0.191 0.000 1.494 467 Q HN 0.421 nan 8.270 nan 0.000 0.439 468 N N -0.187 118.585 118.700 0.119 0.000 2.725 468 N HA -0.170 4.570 4.740 0.001 0.000 0.251 468 N C -1.476 174.079 175.510 0.076 0.000 1.031 468 N CA 1.527 54.601 53.050 0.041 0.000 0.720 468 N CB -1.522 36.999 38.487 0.058 0.000 0.930 468 N HN 0.583 nan 8.380 nan 0.000 0.543 469 F N -1.212 118.766 119.950 0.047 0.000 2.593 469 F HA 0.854 5.381 4.527 0.000 0.000 0.320 469 F C 0.074 175.982 175.800 0.179 0.000 1.060 469 F CA -1.393 56.587 58.000 -0.033 0.000 0.940 469 F CB 1.457 40.286 39.000 -0.284 0.000 1.268 469 F HN -0.007 nan 8.300 nan 0.000 0.475 470 M N 0.291 120.132 119.600 0.401 0.000 2.414 470 M HA 0.580 5.061 4.480 0.001 0.000 0.287 470 M C -3.266 173.348 176.300 0.524 0.000 1.181 470 M CA -1.819 53.772 55.300 0.485 0.000 0.933 470 M CB 2.166 34.945 32.600 0.299 0.000 1.732 470 M HN 0.264 nan 8.290 nan 0.000 0.486 471 P HA 0.112 nan 4.420 nan 0.000 0.288 471 P C 0.035 177.585 177.300 0.416 0.000 1.291 471 P CA -0.130 63.183 63.100 0.354 0.000 0.766 471 P CB 0.249 32.068 31.700 0.198 0.000 1.242 472 E N -0.990 119.234 120.200 0.039 0.000 2.358 472 E HA -0.084 4.266 4.350 0.001 0.000 0.195 472 E C -0.469 176.233 176.600 0.171 0.000 1.010 472 E CA 0.430 56.746 56.400 -0.139 0.000 0.856 472 E CB -0.672 28.517 29.700 -0.853 0.000 0.795 472 E HN 0.269 nan 8.360 nan 0.000 0.504 473 D N 1.760 122.222 120.400 0.104 0.000 2.472 473 D HA 0.123 4.764 4.640 0.001 0.000 0.248 473 D C -0.233 176.095 176.300 0.047 0.000 1.174 473 D CA 0.708 54.742 54.000 0.057 0.000 0.883 473 D CB 0.661 41.478 40.800 0.028 0.000 1.149 473 D HN 0.154 nan 8.370 nan 0.000 0.488 474 I N 1.206 121.798 120.570 0.037 0.000 2.753 474 I HA 0.082 4.253 4.170 0.001 0.000 0.291 474 I C -1.258 174.847 176.117 -0.019 0.000 1.425 474 I CA -0.422 60.862 61.300 -0.026 0.000 1.039 474 I CB 1.960 39.812 38.000 -0.245 0.000 1.349 474 I HN 0.054 nan 8.210 nan 0.000 0.430 475 S N 5.848 121.541 115.700 -0.011 0.000 2.474 475 S HA 0.609 5.079 4.470 0.001 0.000 0.321 475 S C -0.412 174.145 174.600 -0.072 0.000 1.080 475 S CA -0.504 57.694 58.200 -0.004 0.000 1.106 475 S CB 1.784 65.026 63.200 0.071 0.000 0.984 475 S HN 0.328 nan 8.310 nan 0.000 0.464 476 V N 4.715 124.576 119.914 -0.087 0.000 2.472 476 V HA 0.583 4.704 4.120 0.001 0.000 0.290 476 V C -0.156 175.785 176.094 -0.254 0.000 1.037 476 V CA -0.538 61.652 62.300 -0.182 0.000 0.908 476 V CB 1.313 33.048 31.823 -0.148 0.000 0.985 476 V HN 0.959 nan 8.190 nan 0.000 0.454 477 Q N 2.937 122.512 119.800 -0.375 0.000 2.353 477 Q HA 0.489 4.830 4.340 0.001 0.000 0.275 477 Q C -2.106 173.668 176.000 -0.376 0.000 1.029 477 Q CA -0.892 54.698 55.803 -0.354 0.000 0.848 477 Q CB 1.633 30.208 28.738 -0.272 0.000 1.390 477 Q HN 0.558 nan 8.270 nan 0.000 0.401 478 W N 1.953 123.119 121.300 -0.224 0.000 2.496 478 W HA 0.635 5.297 4.660 0.003 0.000 0.327 478 W C -1.014 175.517 176.519 0.021 0.000 1.086 478 W CA -0.486 56.818 57.345 -0.067 0.000 1.222 478 W CB 1.294 30.740 29.460 -0.024 0.000 1.304 478 W HN 0.501 nan 8.180 nan 0.000 0.547 479 L N 2.878 124.292 121.223 0.317 0.000 2.370 479 L HA 0.509 4.850 4.340 0.001 0.000 0.266 479 L C -0.393 176.670 176.870 0.322 0.000 1.002 479 L CA -0.938 54.043 54.840 0.234 0.000 0.818 479 L CB 1.900 44.021 42.059 0.104 0.000 1.325 479 L HN 0.437 nan 8.230 nan 0.000 0.418 480 H N 3.370 122.500 119.070 0.101 0.000 3.029 480 H HA 0.253 4.809 4.556 0.001 0.000 0.358 480 H C -0.689 174.618 175.328 -0.035 0.000 1.129 480 H CA -0.468 55.572 56.048 -0.013 0.000 1.230 480 H CB 1.653 31.431 29.762 0.027 0.000 1.827 480 H HN 0.737 nan 8.280 nan 0.000 0.530 481 N N 4.144 122.524 118.700 -0.534 0.000 2.727 481 N HA -0.173 4.567 4.740 0.001 0.000 0.249 481 N C -0.595 174.832 175.510 -0.138 0.000 1.048 481 N CA 1.317 54.164 53.050 -0.339 0.000 0.714 481 N CB -0.577 37.713 38.487 -0.329 0.000 0.959 481 N HN 0.770 nan 8.380 nan 0.000 0.544 482 E N -3.266 116.882 120.200 -0.087 0.000 2.440 482 E HA -0.207 4.144 4.350 0.001 0.000 0.246 482 E C -0.456 176.141 176.600 -0.005 0.000 1.165 482 E CA 0.807 57.188 56.400 -0.033 0.000 0.726 482 E CB -1.739 27.939 29.700 -0.037 0.000 1.271 482 E HN 0.415 nan 8.360 nan 0.000 0.397 483 V N 0.357 120.280 119.914 0.015 0.000 2.808 483 V HA 0.200 4.321 4.120 0.001 0.000 0.308 483 V C 0.328 176.469 176.094 0.079 0.000 1.099 483 V CA -0.850 61.475 62.300 0.042 0.000 0.920 483 V CB 2.173 34.017 31.823 0.035 0.000 1.014 483 V HN 0.238 nan 8.190 nan 0.000 0.425 484 Q N 3.365 123.207 119.800 0.070 0.000 2.337 484 Q HA 0.433 4.774 4.340 0.001 0.000 0.270 484 Q C -0.883 175.180 176.000 0.104 0.000 1.002 484 Q CA -0.158 55.689 55.803 0.074 0.000 0.888 484 Q CB 0.824 29.570 28.738 0.013 0.000 1.222 484 Q HN 0.637 nan 8.270 nan 0.000 0.400 485 L N 5.231 126.547 121.223 0.154 0.000 2.439 485 L HA 0.385 4.725 4.340 0.001 0.000 0.261 485 L C -1.899 175.053 176.870 0.136 0.000 1.153 485 L CA -2.252 52.683 54.840 0.158 0.000 0.808 485 L CB 0.361 42.540 42.059 0.200 0.000 1.126 485 L HN 0.634 nan 8.230 nan 0.000 0.460 486 P HA 0.000 nan 4.420 nan 0.000 0.266 486 P C -0.360 177.004 177.300 0.106 0.000 1.195 486 P CA -0.082 63.065 63.100 0.078 0.000 0.768 486 P CB 0.467 32.193 31.700 0.045 0.000 0.838 487 D N 1.855 122.296 120.400 0.068 0.000 2.264 487 D HA -0.095 4.546 4.640 0.001 0.000 0.208 487 D C 1.769 177.945 176.300 -0.208 0.000 0.966 487 D CA 1.093 55.092 54.000 -0.002 0.000 0.864 487 D CB -0.323 40.478 40.800 0.002 0.000 0.933 487 D HN 0.367 nan 8.370 nan 0.000 0.499 488 A N 0.850 123.612 122.820 -0.095 0.000 2.067 488 A HA -0.126 4.195 4.320 0.001 0.000 0.219 488 A C 2.121 179.645 177.584 -0.101 0.000 1.158 488 A CA 0.703 52.678 52.037 -0.103 0.000 0.661 488 A CB -0.120 18.850 19.000 -0.051 0.000 0.801 488 A HN 0.015 nan 8.150 nan 0.000 0.452 489 R N 0.173 120.639 120.500 -0.056 0.000 2.066 489 R HA -0.038 4.303 4.340 0.001 0.000 0.232 489 R C 0.987 177.263 176.300 -0.039 0.000 1.131 489 R CA 1.277 57.359 56.100 -0.030 0.000 0.955 489 R CB -0.676 29.636 30.300 0.019 0.000 0.851 489 R HN 0.911 nan 8.270 nan 0.000 0.432 490 H N -1.376 117.680 119.070 -0.022 0.000 2.523 490 H HA 0.408 4.965 4.556 0.002 0.000 0.345 490 H C -0.834 174.526 175.328 0.053 0.000 1.261 490 H CA -0.473 55.568 56.048 -0.012 0.000 1.343 490 H CB 1.503 31.334 29.762 0.115 0.000 1.650 490 H HN -0.110 nan 8.280 nan 0.000 0.591 491 S N 0.930 116.739 115.700 0.182 0.000 2.789 491 S HA 0.294 4.765 4.470 0.001 0.000 0.286 491 S C -1.212 173.547 174.600 0.265 0.000 1.153 491 S CA -0.608 57.659 58.200 0.112 0.000 1.084 491 S CB 0.312 63.551 63.200 0.065 0.000 1.036 491 S HN 0.738 nan 8.310 nan 0.000 0.484 492 T N 3.862 118.583 114.554 0.278 0.000 2.907 492 T HA 0.590 4.941 4.350 0.001 0.000 0.284 492 T C 0.621 175.429 174.700 0.180 0.000 1.004 492 T CA -0.544 61.723 62.100 0.279 0.000 1.063 492 T CB 1.450 70.491 68.868 0.288 0.000 0.992 492 T HN 0.806 nan 8.240 nan 0.000 0.483 493 T N 0.534 115.203 114.554 0.192 0.000 2.881 493 T HA 0.423 4.774 4.350 0.001 0.000 0.278 493 T C -0.051 174.702 174.700 0.089 0.000 0.982 493 T CA -1.097 61.087 62.100 0.140 0.000 0.989 493 T CB 0.785 69.764 68.868 0.185 0.000 1.058 493 T HN 0.578 nan 8.240 nan 0.000 0.529 494 Q N -0.058 119.769 119.800 0.044 0.000 2.299 494 Q HA 0.369 4.710 4.340 0.001 0.000 0.246 494 Q C -2.781 173.194 176.000 -0.042 0.000 0.935 494 Q CA -2.198 53.609 55.803 0.008 0.000 0.887 494 Q CB -0.441 28.295 28.738 -0.004 0.000 1.223 494 Q HN 0.391 nan 8.270 nan 0.000 0.439 495 P HA 0.109 nan 4.420 nan 0.000 0.263 495 P C -0.696 176.530 177.300 -0.123 0.000 1.195 495 P CA 0.392 63.431 63.100 -0.103 0.000 0.762 495 P CB 0.441 32.044 31.700 -0.162 0.000 0.799 496 R N 2.265 122.577 120.500 -0.314 0.000 2.832 496 R HA 0.416 4.757 4.340 0.001 0.000 0.271 496 R C -0.058 176.256 176.300 0.024 0.000 0.996 496 R CA -1.023 54.944 56.100 -0.221 0.000 0.977 496 R CB 1.749 31.751 30.300 -0.496 0.000 1.168 496 R HN 0.344 nan 8.270 nan 0.000 0.482 497 K N 1.258 121.747 120.400 0.149 0.000 2.276 497 K HA 0.105 4.426 4.320 0.001 0.000 0.283 497 K C 0.446 177.156 176.600 0.182 0.000 1.044 497 K CA -0.230 56.050 56.287 -0.010 0.000 0.944 497 K CB 1.104 33.552 32.500 -0.087 0.000 1.012 497 K HN 0.633 nan 8.250 nan 0.000 0.472 498 T N -0.369 114.239 114.554 0.090 0.000 2.689 498 T HA 0.063 4.414 4.350 0.001 0.000 0.308 498 T C 1.083 175.767 174.700 -0.027 0.000 1.021 498 T CA -0.226 61.902 62.100 0.046 0.000 0.973 498 T CB 0.542 69.388 68.868 -0.037 0.000 1.113 498 T HN 0.488 nan 8.240 nan 0.000 0.522 499 K N 0.084 120.454 120.400 -0.049 0.000 2.228 499 K HA 0.116 4.437 4.320 0.001 0.000 0.202 499 K C 1.747 178.313 176.600 -0.057 0.000 1.051 499 K CA 0.709 56.970 56.287 -0.044 0.000 0.960 499 K CB -0.491 31.984 32.500 -0.043 0.000 0.743 499 K HN 0.700 nan 8.250 nan 0.000 0.458 500 G N 0.205 108.962 108.800 -0.071 0.000 2.803 500 G HA2 -0.086 3.874 3.960 0.001 0.000 0.177 500 G HA3 -0.086 3.874 3.960 0.001 0.000 0.177 500 G C 0.570 175.402 174.900 -0.113 0.000 1.629 500 G CA -0.156 44.899 45.100 -0.076 0.000 1.077 500 G HN 0.133 nan 8.290 nan 0.000 0.556 501 S N -1.053 114.571 115.700 -0.127 0.000 2.578 501 S HA 0.403 4.874 4.470 0.001 0.000 0.231 501 S C 0.728 175.154 174.600 -0.291 0.000 0.994 501 S CA 0.444 58.540 58.200 -0.172 0.000 0.956 501 S CB -0.416 62.728 63.200 -0.095 0.000 0.870 501 S HN 0.849 nan 8.310 nan 0.000 0.494 502 G N 0.270 108.891 108.800 -0.298 0.000 2.537 502 G HA2 0.640 4.601 3.960 0.001 0.000 0.323 502 G HA3 0.640 4.601 3.960 0.001 0.000 0.323 502 G C -1.048 173.531 174.900 -0.536 0.000 1.207 502 G CA -0.641 44.244 45.100 -0.359 0.000 0.976 502 G HN 0.272 nan 8.290 nan 0.000 0.487 503 F N -0.630 119.044 119.950 -0.460 0.000 2.497 503 F HA 0.739 5.267 4.527 0.002 0.000 0.331 503 F C 0.161 175.598 175.800 -0.606 0.000 1.060 503 F CA -0.559 57.115 58.000 -0.544 0.000 0.989 503 F CB 1.990 40.565 39.000 -0.708 0.000 1.245 503 F HN 0.538 nan 8.300 nan 0.000 0.486 504 F N -0.310 119.557 119.950 -0.137 0.000 2.643 504 F HA 0.870 5.397 4.527 0.001 0.000 0.314 504 F C -1.711 174.198 175.800 0.182 0.000 1.096 504 F CA -1.448 56.580 58.000 0.046 0.000 0.953 504 F CB 1.546 40.534 39.000 -0.021 0.000 1.345 504 F HN 0.412 nan 8.300 nan 0.000 0.468 505 V N 1.950 122.015 119.914 0.252 0.000 2.969 505 V HA 0.573 4.694 4.120 0.001 0.000 0.304 505 V C -1.987 174.165 176.094 0.095 0.000 1.192 505 V CA -0.887 61.488 62.300 0.126 0.000 0.962 505 V CB 1.985 33.916 31.823 0.180 0.000 1.045 505 V HN 0.808 nan 8.190 nan 0.000 0.428 506 F N 3.784 123.898 119.950 0.273 0.000 2.397 506 F HA 0.781 5.309 4.527 0.002 0.000 0.331 506 F C 0.654 176.594 175.800 0.234 0.000 1.090 506 F CA 0.109 58.270 58.000 0.268 0.000 1.065 506 F CB 2.125 41.279 39.000 0.257 0.000 1.184 506 F HN 0.558 nan 8.300 nan 0.000 0.499 507 S N 2.989 118.973 115.700 0.474 0.000 2.536 507 S HA 0.648 5.119 4.470 0.001 0.000 0.287 507 S C -1.184 173.728 174.600 0.520 0.000 1.101 507 S CA -0.725 57.752 58.200 0.461 0.000 0.950 507 S CB 1.242 64.686 63.200 0.407 0.000 1.056 507 S HN 0.731 nan 8.310 nan 0.000 0.481 508 R N 3.047 123.787 120.500 0.401 0.000 2.621 508 R HA 0.774 5.115 4.340 0.001 0.000 0.292 508 R C -2.112 174.202 176.300 0.024 0.000 0.969 508 R CA -0.748 55.479 56.100 0.211 0.000 0.887 508 R CB 1.392 31.773 30.300 0.135 0.000 1.180 508 R HN 0.541 nan 8.270 nan 0.000 0.450 509 L N 2.665 123.734 121.223 -0.257 0.000 2.476 509 L HA 0.401 4.742 4.340 0.001 0.000 0.269 509 L C -1.260 175.379 176.870 -0.384 0.000 0.965 509 L CA -0.162 54.393 54.840 -0.475 0.000 0.845 509 L CB 2.187 43.522 42.059 -1.206 0.000 1.259 509 L HN 0.683 nan 8.230 nan 0.000 0.403 510 E N 4.342 124.399 120.200 -0.238 0.000 2.223 510 E HA 0.457 4.808 4.350 0.001 0.000 0.282 510 E C -0.498 175.980 176.600 -0.204 0.000 1.046 510 E CA -0.464 55.830 56.400 -0.177 0.000 0.857 510 E CB 1.625 31.269 29.700 -0.094 0.000 1.055 510 E HN 0.539 nan 8.360 nan 0.000 0.409 511 V N 0.502 120.290 119.914 -0.210 0.000 2.732 511 V HA 0.632 4.753 4.120 0.001 0.000 0.310 511 V C 0.181 176.282 176.094 0.012 0.000 1.053 511 V CA -0.789 61.401 62.300 -0.184 0.000 0.957 511 V CB 1.663 33.208 31.823 -0.464 0.000 1.018 511 V HN 0.713 nan 8.190 nan 0.000 0.452 512 T N 0.326 114.857 114.554 -0.039 0.000 2.925 512 T HA 0.447 4.798 4.350 0.001 0.000 0.285 512 T C 0.861 175.215 174.700 -0.576 0.000 1.021 512 T CA -0.175 61.835 62.100 -0.150 0.000 1.042 512 T CB 1.675 70.455 68.868 -0.146 0.000 1.037 512 T HN 0.923 nan 8.240 nan 0.000 0.481 513 R N 1.126 121.051 120.500 -0.958 0.000 2.117 513 R HA -0.108 4.233 4.340 0.001 0.000 0.243 513 R C 2.395 177.992 176.300 -1.173 0.000 1.143 513 R CA 1.739 56.716 56.100 -1.872 0.000 0.968 513 R CB -1.010 28.788 30.300 -0.837 0.000 0.863 513 R HN 0.843 nan 8.270 nan 0.000 0.444 514 A N 0.697 123.178 122.820 -0.565 0.000 1.978 514 A HA -0.202 4.119 4.320 0.001 0.000 0.220 514 A C 1.839 179.281 177.584 -0.237 0.000 1.170 514 A CA 1.765 53.611 52.037 -0.318 0.000 0.636 514 A CB -0.352 18.543 19.000 -0.176 0.000 0.810 514 A HN 0.568 nan 8.150 nan 0.000 0.448 515 E N -1.220 118.850 120.200 -0.216 0.000 2.076 515 E HA -0.158 4.193 4.350 0.001 0.000 0.190 515 E C 1.820 178.523 176.600 0.170 0.000 0.979 515 E CA 1.342 57.746 56.400 0.006 0.000 0.807 515 E CB -0.290 29.398 29.700 -0.020 0.000 0.761 515 E HN 1.025 nan 8.360 nan 0.000 0.454 516 W N 1.534 122.977 121.300 0.239 0.000 2.518 516 W HA 0.108 4.769 4.660 0.001 0.000 0.273 516 W C 1.310 177.915 176.519 0.143 0.000 1.247 516 W CA 0.373 57.872 57.345 0.257 0.000 1.288 516 W CB -0.308 29.338 29.460 0.309 0.000 1.107 516 W HN -0.100 nan 8.180 nan 0.000 0.586 517 E N 0.505 120.686 120.200 -0.031 0.000 2.204 517 E HA -0.247 4.104 4.350 0.001 0.000 0.194 517 E C 2.207 178.848 176.600 0.067 0.000 0.989 517 E CA 1.385 57.819 56.400 0.057 0.000 0.824 517 E CB -0.217 29.419 29.700 -0.107 0.000 0.756 517 E HN 0.519 nan 8.360 nan 0.000 0.477 518 Q N 1.010 120.840 119.800 0.049 0.000 2.033 518 Q HA -0.098 4.243 4.340 0.001 0.000 0.196 518 Q C 0.364 176.387 176.000 0.040 0.000 0.970 518 Q CA 1.014 56.841 55.803 0.040 0.000 0.828 518 Q CB 0.367 29.130 28.738 0.043 0.000 0.895 518 Q HN -0.174 nan 8.270 nan 0.000 0.440 519 K N 1.065 121.510 120.400 0.075 0.000 2.615 519 K HA 0.114 4.435 4.320 0.001 0.000 0.249 519 K C -1.965 174.690 176.600 0.091 0.000 0.977 519 K CA -0.316 55.977 56.287 0.009 0.000 0.833 519 K CB 1.735 34.118 32.500 -0.195 0.000 1.208 519 K HN -0.069 nan 8.250 nan 0.000 0.443 520 D N 3.821 124.293 120.400 0.120 0.000 2.741 520 D HA 0.132 4.773 4.640 0.001 0.000 0.233 520 D C -1.161 175.203 176.300 0.108 0.000 1.160 520 D CA 0.252 54.372 54.000 0.200 0.000 1.003 520 D CB 0.077 41.002 40.800 0.209 0.000 1.064 520 D HN 0.614 nan 8.370 nan 0.000 0.503 521 E N 1.848 122.020 120.200 -0.046 0.000 2.397 521 E HA 0.227 4.578 4.350 0.001 0.000 0.293 521 E C -1.639 174.863 176.600 -0.163 0.000 0.930 521 E CA -0.596 55.808 56.400 0.007 0.000 0.793 521 E CB 0.673 30.367 29.700 -0.010 0.000 1.259 521 E HN -0.023 nan 8.360 nan 0.000 0.406 522 F N 3.581 123.678 119.950 0.244 0.000 2.529 522 F HA 0.522 5.050 4.527 0.001 0.000 0.320 522 F C -0.250 175.708 175.800 0.263 0.000 1.118 522 F CA -0.814 57.375 58.000 0.315 0.000 0.915 522 F CB 1.284 40.486 39.000 0.338 0.000 1.161 522 F HN 0.325 nan 8.300 nan 0.000 0.445 523 I N 2.613 123.397 120.570 0.355 0.000 2.359 523 I HA 0.281 4.452 4.170 0.001 0.000 0.294 523 I C -0.496 175.570 176.117 -0.085 0.000 0.987 523 I CA -0.588 60.782 61.300 0.117 0.000 1.225 523 I CB 1.497 39.517 38.000 0.033 0.000 1.366 523 I HN 0.641 nan 8.210 nan 0.000 0.466 524 c N 7.878 126.257 118.600 -0.367 0.000 2.223 524 c HA 0.634 5.205 4.570 0.001 0.000 0.324 524 c C 0.176 173.975 174.090 -0.484 0.000 1.196 524 c CA -0.535 55.300 56.329 -0.824 0.000 1.628 524 c CB -0.734 41.191 42.510 -0.974 0.000 2.229 524 c HN 0.871 nan 8.230 nan 0.000 0.486 525 R N 4.390 124.635 120.500 -0.425 0.000 2.514 525 R HA 0.750 5.091 4.340 0.001 0.000 0.301 525 R C -0.702 175.442 176.300 -0.260 0.000 0.962 525 R CA -0.148 55.791 56.100 -0.268 0.000 0.882 525 R CB 1.424 31.622 30.300 -0.170 0.000 1.143 525 R HN 0.843 nan 8.270 nan 0.000 0.452 526 A N 3.790 126.487 122.820 -0.205 0.000 2.343 526 A HA 0.531 4.852 4.320 0.001 0.000 0.316 526 A C -1.106 176.420 177.584 -0.097 0.000 1.104 526 A CA -0.692 51.236 52.037 -0.180 0.000 0.768 526 A CB 1.617 20.474 19.000 -0.238 0.000 1.213 526 A HN 0.479 nan 8.150 nan 0.000 0.456 527 V N 4.045 123.940 119.914 -0.031 0.000 2.439 527 V HA 0.507 4.628 4.120 0.001 0.000 0.282 527 V C 0.019 176.158 176.094 0.075 0.000 1.039 527 V CA -0.255 62.078 62.300 0.055 0.000 0.913 527 V CB 1.040 32.969 31.823 0.177 0.000 0.983 527 V HN 0.959 nan 8.190 nan 0.000 0.460 528 H N 2.507 121.527 119.070 -0.084 0.000 3.046 528 H HA 0.246 4.803 4.556 0.001 0.000 0.361 528 H C 0.492 175.688 175.328 -0.220 0.000 1.235 528 H CA -0.384 55.603 56.048 -0.102 0.000 1.146 528 H CB 2.580 32.245 29.762 -0.162 0.000 1.859 528 H HN 0.768 nan 8.280 nan 0.000 0.548 529 E N 2.328 122.264 120.200 -0.441 0.000 2.204 529 E HA -0.038 4.313 4.350 0.001 0.000 0.194 529 E C 0.995 177.520 176.600 -0.125 0.000 0.989 529 E CA 1.184 57.361 56.400 -0.371 0.000 0.824 529 E CB 0.116 29.737 29.700 -0.132 0.000 0.756 529 E HN 0.533 nan 8.360 nan 0.000 0.477 530 A N 0.100 123.070 122.820 0.250 0.000 2.345 530 A HA 0.422 4.743 4.320 0.001 0.000 0.225 530 A C 1.339 178.957 177.584 0.056 0.000 1.243 530 A CA 0.424 52.566 52.037 0.174 0.000 0.875 530 A CB 0.215 19.372 19.000 0.262 0.000 0.929 530 A HN 0.231 nan 8.150 nan 0.000 0.502 531 A N 0.519 123.342 122.820 0.004 0.000 3.163 531 A HA 0.530 4.851 4.320 0.001 0.000 0.283 531 A C 0.595 178.131 177.584 -0.080 0.000 1.412 531 A CA -0.217 51.790 52.037 -0.049 0.000 1.053 531 A CB -0.753 18.211 19.000 -0.060 0.000 1.082 531 A HN 0.226 nan 8.150 nan 0.000 0.639 532 S N 1.761 117.418 115.700 -0.072 0.000 2.559 532 S HA 0.172 4.643 4.470 0.001 0.000 0.282 532 S C -0.721 173.846 174.600 -0.054 0.000 1.336 532 S CA 0.027 58.185 58.200 -0.070 0.000 1.037 532 S CB 0.452 63.624 63.200 -0.047 0.000 0.853 532 S HN 0.639 nan 8.310 nan 0.000 0.523 533 P HA 0.102 nan 4.420 nan 0.000 0.257 533 P C 0.655 177.920 177.300 -0.058 0.000 1.241 533 P CA 0.285 63.356 63.100 -0.049 0.000 0.816 533 P CB 0.139 31.821 31.700 -0.031 0.000 1.150 534 S N -1.069 114.594 115.700 -0.062 0.000 2.540 534 S HA 0.043 4.514 4.470 0.001 0.000 0.218 534 S C 0.686 175.237 174.600 -0.082 0.000 0.977 534 S CA -0.222 57.945 58.200 -0.054 0.000 0.918 534 S CB -0.508 62.670 63.200 -0.036 0.000 0.806 534 S HN -0.066 nan 8.310 nan 0.000 0.496 535 Q N 0.084 119.799 119.800 -0.143 0.000 2.494 535 Q HA -0.128 4.213 4.340 0.001 0.000 0.272 535 Q C -0.522 175.412 176.000 -0.110 0.000 1.145 535 Q CA 1.293 56.960 55.803 -0.227 0.000 0.943 535 Q CB -3.030 25.445 28.738 -0.439 0.000 1.338 535 Q HN 0.625 nan 8.270 nan 0.000 0.492 536 T N -0.625 113.884 114.554 -0.075 0.000 2.933 536 T HA 0.718 5.069 4.350 0.001 0.000 0.305 536 T C -0.691 173.963 174.700 -0.077 0.000 1.092 536 T CA -0.384 61.683 62.100 -0.055 0.000 1.008 536 T CB 2.437 71.287 68.868 -0.030 0.000 1.102 536 T HN 0.016 nan 8.240 nan 0.000 0.469 537 V N 3.599 123.454 119.914 -0.099 0.000 2.888 537 V HA 0.762 4.882 4.120 0.001 0.000 0.309 537 V C -0.788 175.214 176.094 -0.153 0.000 1.114 537 V CA -0.955 61.269 62.300 -0.127 0.000 0.940 537 V CB 1.992 33.723 31.823 -0.153 0.000 1.021 537 V HN 0.992 nan 8.190 nan 0.000 0.426 538 Q N 2.716 122.423 119.800 -0.155 0.000 2.590 538 Q HA 0.919 5.260 4.340 0.001 0.000 0.295 538 Q C -1.442 174.455 176.000 -0.171 0.000 0.973 538 Q CA -1.257 54.443 55.803 -0.171 0.000 0.768 538 Q CB 3.035 31.693 28.738 -0.132 0.000 1.479 538 Q HN 0.548 nan 8.270 nan 0.000 0.419 539 R N 0.302 120.697 120.500 -0.174 0.000 2.522 539 R HA 0.711 5.052 4.340 0.001 0.000 0.273 539 R C -2.048 174.195 176.300 -0.094 0.000 1.133 539 R CA 0.361 56.372 56.100 -0.148 0.000 0.969 539 R CB 2.158 32.338 30.300 -0.201 0.000 1.235 539 R HN 0.897 nan 8.270 nan 0.000 0.433 540 A N 2.771 125.568 122.820 -0.039 0.000 2.293 540 A HA 0.745 5.066 4.320 0.001 0.000 0.302 540 A C -0.924 176.695 177.584 0.059 0.000 1.119 540 A CA -0.499 51.558 52.037 0.033 0.000 0.823 540 A CB 1.475 20.495 19.000 0.034 0.000 1.097 540 A HN 0.629 nan 8.150 nan 0.000 0.491 541 V N 1.468 121.475 119.914 0.155 0.000 2.760 541 V HA 0.649 4.770 4.120 0.001 0.000 0.309 541 V C -0.304 175.926 176.094 0.227 0.000 1.077 541 V CA -0.288 62.106 62.300 0.157 0.000 0.910 541 V CB 2.376 34.298 31.823 0.166 0.000 1.008 541 V HN 0.978 nan 8.190 nan 0.000 0.424 542 S N 3.751 119.544 115.700 0.155 0.000 2.549 542 S HA 0.481 4.951 4.470 0.001 0.000 0.297 542 S C 0.680 175.336 174.600 0.093 0.000 1.115 542 S CA -0.453 57.843 58.200 0.161 0.000 1.059 542 S CB 1.885 65.142 63.200 0.095 0.000 1.046 542 S HN 0.644 nan 8.310 nan 0.000 0.506 543 V N 2.574 122.527 119.914 0.066 0.000 2.591 543 V HA -0.025 4.096 4.120 0.001 0.000 0.249 543 V C 0.561 176.530 176.094 -0.209 0.000 1.053 543 V CA 0.741 62.949 62.300 -0.153 0.000 1.068 543 V CB -1.211 30.367 31.823 -0.408 0.000 0.689 543 V HN 0.922 nan 8.190 nan 0.000 0.462 544 N N 0.000 118.624 118.700 -0.127 0.000 1.763 544 N HA 0.000 4.741 4.740 0.001 0.000 0.220 544 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 544 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667