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 1yje_1_A DATA FIRST_RESID 362 DATA SEQUENCE NLLTSLIRAH LDSGPNTAKL DYSKFQELVL PRFGKEDAGD VQQFYDLLSG DATA SEQUENCE SLDVIRKWAE KIPGFIELSP GDQDLLLESA FLELFILRLA YRSKPGEGKL DATA SEQUENCE IFCSGLVLHR LQCARGFGDW IDNILAFSRS LHSLGVDVPA FACLSALVLI DATA SEQUENCE TDRHGLQDPR RVEELQNRIA SCLKEHMAAV XXXXXXXSCL SRLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFCLKLEDLV PPPPIVDKIF MDT 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 362 N HA 0.000 nan 4.740 nan 0.000 0.220 362 N C 0.000 175.512 175.510 0.004 0.000 1.280 362 N CA 0.000 53.054 53.050 0.007 0.000 0.885 362 N CB 0.000 38.493 38.487 0.010 0.000 1.341 363 L N 0.574 121.798 121.223 0.002 0.000 2.017 363 L HA 0.142 4.482 4.340 0.001 0.000 0.208 363 L C 1.840 178.707 176.870 -0.006 0.000 1.073 363 L CA 1.511 56.349 54.840 -0.003 0.000 0.745 363 L CB -0.953 41.105 42.059 -0.003 0.000 0.894 363 L HN 0.696 nan 8.230 nan 0.000 0.432 364 L N -0.414 120.807 121.223 -0.003 0.000 1.951 364 L HA -0.287 4.054 4.340 0.001 0.000 0.222 364 L C 2.462 179.330 176.870 -0.005 0.000 1.078 364 L CA 2.739 57.572 54.840 -0.011 0.000 0.778 364 L CB -1.510 40.542 42.059 -0.012 0.000 0.893 364 L HN 0.419 nan 8.230 nan 0.000 0.436 365 T N -0.876 113.680 114.554 0.003 0.000 2.653 365 T HA -0.259 4.091 4.350 0.001 0.000 0.267 365 T C 1.983 176.693 174.700 0.017 0.000 1.037 365 T CA 1.971 64.078 62.100 0.012 0.000 1.159 365 T CB -0.476 68.400 68.868 0.013 0.000 0.859 365 T HN 0.408 nan 8.240 nan 0.000 0.449 366 S N 0.233 115.937 115.700 0.007 0.000 2.481 366 S HA 0.161 4.632 4.470 0.001 0.000 0.231 366 S C 1.846 176.445 174.600 -0.001 0.000 0.996 366 S CA 0.446 58.647 58.200 0.001 0.000 0.942 366 S CB -0.210 62.983 63.200 -0.011 0.000 0.768 366 S HN 0.377 nan 8.310 nan 0.000 0.520 367 L N 0.583 121.810 121.223 0.006 0.000 2.168 367 L HA 0.016 4.357 4.340 0.001 0.000 0.203 367 L C 1.965 178.903 176.870 0.113 0.000 1.078 367 L CA 0.456 55.312 54.840 0.026 0.000 0.780 367 L CB -0.472 41.590 42.059 0.005 0.000 0.939 367 L HN 0.273 nan 8.230 nan 0.000 0.451 368 I N 0.983 121.606 120.570 0.088 0.000 2.118 368 I HA -0.334 3.837 4.170 0.001 0.000 0.241 368 I C 3.285 179.504 176.117 0.170 0.000 1.070 368 I CA 2.237 63.616 61.300 0.132 0.000 1.327 368 I CB -1.853 36.188 38.000 0.070 0.000 1.034 368 I HN 0.249 nan 8.210 nan 0.000 0.405 369 R N 1.095 121.659 120.500 0.107 0.000 2.081 369 R HA 0.020 4.361 4.340 0.001 0.000 0.235 369 R C 2.449 178.822 176.300 0.122 0.000 1.131 369 R CA 1.841 57.995 56.100 0.091 0.000 0.960 369 R CB -1.649 28.682 30.300 0.053 0.000 0.856 369 R HN 0.539 nan 8.270 nan 0.000 0.436 370 A N 0.258 123.156 122.820 0.129 0.000 1.972 370 A HA -0.146 4.175 4.320 0.001 0.000 0.219 370 A C 2.240 180.069 177.584 0.409 0.000 1.169 370 A CA 1.986 54.109 52.037 0.143 0.000 0.635 370 A CB -0.641 18.329 19.000 -0.049 0.000 0.810 370 A HN 0.862 nan 8.150 nan 0.000 0.446 371 H N 0.020 119.310 119.070 0.366 0.000 2.284 371 H HA 0.058 4.614 4.556 0.001 0.000 0.304 371 H C 1.723 177.187 175.328 0.227 0.000 1.069 371 H CA 1.851 58.138 56.048 0.398 0.000 1.327 371 H CB -0.465 29.490 29.762 0.321 0.000 1.387 371 H HN 0.294 nan 8.280 nan 0.000 0.498 372 L N 0.245 121.471 121.223 0.004 0.000 2.081 372 L HA -0.203 4.137 4.340 0.001 0.000 0.212 372 L C 1.835 178.678 176.870 -0.045 0.000 1.080 372 L CA 1.597 56.386 54.840 -0.085 0.000 0.754 372 L CB -0.410 41.665 42.059 0.027 0.000 0.893 372 L HN 0.368 nan 8.230 nan 0.000 0.433 373 D N -0.778 119.643 120.400 0.035 0.000 2.224 373 D HA -0.110 4.531 4.640 0.001 0.000 0.205 373 D C 2.299 178.631 176.300 0.053 0.000 0.965 373 D CA 1.425 55.452 54.000 0.045 0.000 0.852 373 D CB 0.028 40.868 40.800 0.068 0.000 0.947 373 D HN 0.350 nan 8.370 nan 0.000 0.494 374 S N -0.605 115.143 115.700 0.079 0.000 2.558 374 S HA 0.188 4.659 4.470 0.001 0.000 0.217 374 S C 1.207 175.799 174.600 -0.014 0.000 0.975 374 S CA -0.166 58.091 58.200 0.094 0.000 0.912 374 S CB 0.128 63.465 63.200 0.228 0.000 0.776 374 S HN 0.108 nan 8.310 nan 0.000 0.526 375 G N 2.773 111.512 108.800 -0.101 0.000 2.476 375 G HA2 0.555 4.515 3.960 0.001 0.000 0.286 375 G HA3 0.555 4.515 3.960 0.001 0.000 0.286 375 G C -2.624 172.232 174.900 -0.074 0.000 1.177 375 G CA -1.661 43.356 45.100 -0.138 0.000 0.870 375 G HN 0.255 nan 8.290 nan 0.000 0.528 376 P HA 0.049 nan 4.420 nan 0.000 0.269 376 P C -0.559 176.708 177.300 -0.055 0.000 1.215 376 P CA -0.559 62.512 63.100 -0.048 0.000 0.780 376 P CB 0.833 32.497 31.700 -0.059 0.000 0.898 377 N N 0.963 119.642 118.700 -0.035 0.000 2.402 377 N HA 0.027 4.768 4.740 0.001 0.000 0.252 377 N C 1.215 176.704 175.510 -0.035 0.000 1.118 377 N CA 0.068 53.099 53.050 -0.031 0.000 0.945 377 N CB 0.058 38.537 38.487 -0.014 0.000 1.147 377 N HN 0.312 nan 8.380 nan 0.000 0.495 378 T N 0.618 115.143 114.554 -0.048 0.000 2.881 378 T HA -0.129 4.221 4.350 0.001 0.000 0.270 378 T C 1.710 176.399 174.700 -0.018 0.000 1.068 378 T CA 1.004 63.075 62.100 -0.050 0.000 1.131 378 T CB -0.255 68.572 68.868 -0.069 0.000 0.871 378 T HN 0.409 nan 8.240 nan 0.000 0.479 379 A N 1.800 124.613 122.820 -0.012 0.000 2.019 379 A HA 0.324 4.645 4.320 0.001 0.000 0.219 379 A C 1.874 179.471 177.584 0.023 0.000 1.164 379 A CA 1.475 53.514 52.037 0.003 0.000 0.644 379 A CB -0.747 18.252 19.000 -0.002 0.000 0.805 379 A HN 0.779 nan 8.150 nan 0.000 0.449 380 K N 0.346 120.756 120.400 0.017 0.000 2.762 380 K HA 0.653 4.974 4.320 0.001 0.000 0.180 380 K C -0.338 176.268 176.600 0.009 0.000 1.067 380 K CA -0.429 55.878 56.287 0.032 0.000 0.973 380 K CB -0.452 32.062 32.500 0.025 0.000 1.290 380 K HN 0.407 nan 8.250 nan 0.000 0.604 381 L N 0.644 121.872 121.223 0.009 0.000 2.464 381 L HA 0.327 4.668 4.340 0.001 0.000 0.264 381 L C 0.184 176.992 176.870 -0.104 0.000 1.199 381 L CA -0.552 54.220 54.840 -0.113 0.000 0.818 381 L CB 1.086 43.009 42.059 -0.227 0.000 1.102 381 L HN 0.656 nan 8.230 nan 0.000 0.473 382 D N -0.106 120.156 120.400 -0.230 0.000 2.440 382 D HA 0.199 4.840 4.640 0.001 0.000 0.239 382 D C -0.461 175.735 176.300 -0.173 0.000 1.084 382 D CA -0.311 53.640 54.000 -0.082 0.000 0.843 382 D CB 0.801 41.590 40.800 -0.019 0.000 1.097 382 D HN 0.255 nan 8.370 nan 0.000 0.531 383 Y N 1.496 121.827 120.300 0.051 0.000 2.524 383 Y HA 0.090 4.641 4.550 0.001 0.000 0.266 383 Y C 2.253 178.240 175.900 0.145 0.000 1.180 383 Y CA -0.049 58.114 58.100 0.105 0.000 1.244 383 Y CB 0.231 38.733 38.460 0.069 0.000 1.125 383 Y HN 0.384 nan 8.280 nan 0.000 0.524 384 S N -0.351 115.471 115.700 0.203 0.000 2.442 384 S HA -0.130 4.340 4.470 0.001 0.000 0.236 384 S C 1.498 176.178 174.600 0.133 0.000 1.007 384 S CA 1.050 59.340 58.200 0.149 0.000 0.965 384 S CB -0.071 63.187 63.200 0.098 0.000 0.773 384 S HN 0.425 nan 8.310 nan 0.000 0.504 385 K N -0.279 120.212 120.400 0.152 0.000 2.380 385 K HA 0.286 4.606 4.320 0.001 0.000 0.198 385 K C -0.097 176.591 176.600 0.147 0.000 1.070 385 K CA -0.452 55.905 56.287 0.116 0.000 1.040 385 K CB 0.184 32.737 32.500 0.090 0.000 0.903 385 K HN 0.413 nan 8.250 nan 0.000 0.549 386 F N 3.444 123.449 119.950 0.092 0.000 2.572 386 F HA -0.011 4.517 4.527 0.001 0.000 0.370 386 F C -0.026 175.832 175.800 0.097 0.000 1.103 386 F CA 0.441 58.510 58.000 0.115 0.000 1.286 386 F CB 0.505 39.614 39.000 0.181 0.000 1.105 386 F HN -0.069 nan 8.300 nan 0.000 0.583 387 Q N 4.611 123.829 119.800 -0.969 0.000 2.268 387 Q HA 0.203 4.544 4.340 0.001 0.000 0.266 387 Q C -1.559 173.821 176.000 -1.034 0.000 1.006 387 Q CA -0.852 54.431 55.803 -0.866 0.000 0.824 387 Q CB 1.448 29.965 28.738 -0.367 0.000 1.306 387 Q HN 0.717 nan 8.270 nan 0.000 0.424 388 E N 4.597 124.293 120.200 -0.840 0.000 1.858 388 E HA 0.206 4.557 4.350 0.001 0.000 0.267 388 E C -1.079 175.226 176.600 -0.491 0.000 1.215 388 E CA -0.028 56.043 56.400 -0.549 0.000 0.952 388 E CB 0.107 29.746 29.700 -0.102 0.000 1.058 388 E HN 0.541 nan 8.360 nan 0.000 0.407 389 L N 4.050 124.857 121.223 -0.692 0.000 2.395 389 L HA 0.187 4.528 4.340 0.001 0.000 0.269 389 L C 0.936 177.612 176.870 -0.322 0.000 1.133 389 L CA -0.635 53.954 54.840 -0.419 0.000 0.812 389 L CB 1.302 43.162 42.059 -0.331 0.000 1.125 389 L HN 0.428 nan 8.230 nan 0.000 0.452 390 V N 2.608 122.430 119.914 -0.153 0.000 2.788 390 V HA 0.108 4.229 4.120 0.001 0.000 0.241 390 V C 0.519 176.602 176.094 -0.019 0.000 1.083 390 V CA 0.499 62.758 62.300 -0.068 0.000 1.103 390 V CB 0.164 31.965 31.823 -0.038 0.000 0.800 390 V HN 0.445 nan 8.190 nan 0.000 0.476 391 L N 1.181 122.397 121.223 -0.011 0.000 2.317 391 L HA 0.484 4.825 4.340 0.001 0.000 0.281 391 L C -2.399 174.491 176.870 0.035 0.000 1.024 391 L CA -1.922 52.941 54.840 0.038 0.000 0.810 391 L CB 0.848 42.956 42.059 0.081 0.000 1.240 391 L HN 0.050 nan 8.230 nan 0.000 0.427 392 P HA -0.033 nan 4.420 nan 0.000 0.263 392 P C -0.649 176.648 177.300 -0.004 0.000 1.168 392 P CA 0.151 63.284 63.100 0.055 0.000 0.759 392 P CB 0.303 32.062 31.700 0.098 0.000 0.782 393 R N 3.262 123.703 120.500 -0.099 0.000 2.399 393 R HA 0.148 4.488 4.340 0.001 0.000 0.324 393 R C 0.338 176.515 176.300 -0.205 0.000 1.030 393 R CA 0.069 55.998 56.100 -0.285 0.000 0.984 393 R CB -0.400 29.780 30.300 -0.201 0.000 0.961 393 R HN 0.436 nan 8.270 nan 0.000 0.433 394 F N 0.480 120.434 119.950 0.006 0.000 2.368 394 F HA 0.722 5.250 4.527 0.001 0.000 0.315 394 F C 1.071 176.874 175.800 0.004 0.000 1.145 394 F CA -0.398 57.606 58.000 0.006 0.000 1.095 394 F CB 0.351 39.353 39.000 0.003 0.000 1.286 394 F HN 0.728 nan 8.300 nan 0.000 0.530 395 G N -0.686 108.267 108.800 0.254 0.000 2.582 395 G HA2 0.386 4.347 3.960 0.001 0.000 0.222 395 G HA3 0.386 4.347 3.960 0.001 0.000 0.222 395 G C -0.835 174.107 174.900 0.071 0.000 1.311 395 G CA -0.454 44.741 45.100 0.157 0.000 0.915 395 G HN 1.098 nan 8.290 nan 0.000 0.528 396 K N -0.039 120.388 120.400 0.045 0.000 2.087 396 K HA 0.769 5.089 4.320 0.001 0.000 0.255 396 K C 0.449 177.046 176.600 -0.004 0.000 0.988 396 K CA 0.490 56.786 56.287 0.015 0.000 0.915 396 K CB 0.415 32.919 32.500 0.008 0.000 1.043 396 K HN 1.140 nan 8.250 nan 0.000 0.457 397 E N 0.889 121.076 120.200 -0.022 0.000 2.301 397 E HA 0.371 4.722 4.350 0.001 0.000 0.275 397 E C -0.529 176.047 176.600 -0.039 0.000 1.030 397 E CA -0.519 55.859 56.400 -0.036 0.000 0.852 397 E CB 0.777 30.445 29.700 -0.053 0.000 1.060 397 E HN 0.744 nan 8.360 nan 0.000 0.401 398 D N 1.202 121.580 120.400 -0.038 0.000 2.539 398 D HA 0.435 5.075 4.640 0.001 0.000 0.276 398 D C 0.582 176.857 176.300 -0.042 0.000 1.206 398 D CA -0.618 53.362 54.000 -0.033 0.000 1.081 398 D CB 0.465 41.250 40.800 -0.024 0.000 1.142 398 D HN 0.347 nan 8.370 nan 0.000 0.595 399 A N -0.475 122.326 122.820 -0.032 0.000 1.972 399 A HA 0.053 4.374 4.320 0.001 0.000 0.219 399 A C 2.083 179.649 177.584 -0.030 0.000 1.169 399 A CA 1.699 53.717 52.037 -0.031 0.000 0.635 399 A CB -1.582 17.410 19.000 -0.013 0.000 0.810 399 A HN 0.635 nan 8.150 nan 0.000 0.446 400 G N 0.025 108.811 108.800 -0.022 0.000 2.404 400 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 400 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 400 G C 1.118 176.009 174.900 -0.016 0.000 1.174 400 G CA 1.141 46.232 45.100 -0.014 0.000 0.780 400 G HN 0.457 nan 8.290 nan 0.000 0.537 401 D N 0.460 120.845 120.400 -0.025 0.000 2.104 401 D HA -0.121 4.520 4.640 0.001 0.000 0.194 401 D C 2.788 179.066 176.300 -0.037 0.000 0.994 401 D CA 1.175 55.165 54.000 -0.016 0.000 0.830 401 D CB -0.619 40.163 40.800 -0.031 0.000 0.959 401 D HN 0.227 nan 8.370 nan 0.000 0.452 402 V N 0.627 120.474 119.914 -0.112 0.000 2.427 402 V HA -0.223 3.898 4.120 0.001 0.000 0.248 402 V C 2.460 178.382 176.094 -0.286 0.000 1.051 402 V CA 1.430 63.572 62.300 -0.264 0.000 1.048 402 V CB -0.538 31.081 31.823 -0.339 0.000 0.666 402 V HN 0.089 nan 8.190 nan 0.000 0.456 403 Q N 0.350 120.085 119.800 -0.107 0.000 2.167 403 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 403 Q C 2.233 178.254 176.000 0.035 0.000 0.970 403 Q CA 1.995 57.803 55.803 0.007 0.000 0.855 403 Q CB -0.359 28.399 28.738 0.033 0.000 0.911 403 Q HN 0.757 nan 8.270 nan 0.000 0.438 404 Q N -1.083 118.731 119.800 0.023 0.000 1.993 404 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 404 Q C 1.870 177.900 176.000 0.049 0.000 0.984 404 Q CA 1.653 57.477 55.803 0.035 0.000 0.837 404 Q CB -0.499 28.268 28.738 0.048 0.000 0.902 404 Q HN 0.465 nan 8.270 nan 0.000 0.423 405 F N 0.457 120.361 119.950 -0.077 0.000 2.085 405 F HA -0.321 4.207 4.527 0.001 0.000 0.299 405 F C 1.729 177.509 175.800 -0.034 0.000 1.096 405 F CA 1.762 59.689 58.000 -0.121 0.000 1.227 405 F CB -0.604 38.240 39.000 -0.261 0.000 0.983 405 F HN 0.227 nan 8.300 nan 0.000 0.482 406 Y N 0.898 121.080 120.300 -0.197 0.000 2.181 406 Y HA -0.179 4.371 4.550 0.001 0.000 0.288 406 Y C 2.522 178.280 175.900 -0.236 0.000 1.146 406 Y CA 1.314 59.239 58.100 -0.292 0.000 1.164 406 Y CB -1.362 37.034 38.460 -0.106 0.000 0.982 406 Y HN 0.131 nan 8.280 nan 0.000 0.515 407 D N -0.555 119.861 120.400 0.026 0.000 2.144 407 D HA -0.135 4.506 4.640 0.001 0.000 0.199 407 D C 2.267 178.546 176.300 -0.035 0.000 0.984 407 D CA 0.763 54.757 54.000 -0.009 0.000 0.834 407 D CB -0.295 40.506 40.800 0.001 0.000 0.955 407 D HN 0.138 nan 8.370 nan 0.000 0.465 408 L N 0.436 121.613 121.223 -0.076 0.000 2.017 408 L HA -0.121 4.219 4.340 0.001 0.000 0.208 408 L C 2.288 179.204 176.870 0.078 0.000 1.073 408 L CA 1.007 55.818 54.840 -0.048 0.000 0.745 408 L CB -1.076 40.888 42.059 -0.159 0.000 0.894 408 L HN 0.072 nan 8.230 nan 0.000 0.432 409 L N -1.069 120.072 121.223 -0.136 0.000 1.989 409 L HA -0.224 4.116 4.340 0.001 0.000 0.211 409 L C 2.815 179.700 176.870 0.025 0.000 1.071 409 L CA 1.921 56.680 54.840 -0.135 0.000 0.749 409 L CB -1.239 40.579 42.059 -0.401 0.000 0.890 409 L HN 0.269 nan 8.230 nan 0.000 0.431 410 S N -0.967 114.687 115.700 -0.077 0.000 2.368 410 S HA -0.120 4.350 4.470 0.001 0.000 0.224 410 S C 2.054 176.652 174.600 -0.004 0.000 1.029 410 S CA 1.098 59.241 58.200 -0.095 0.000 0.988 410 S CB -0.634 62.509 63.200 -0.095 0.000 0.838 410 S HN 0.593 nan 8.310 nan 0.000 0.462 411 G N 0.625 109.452 108.800 0.045 0.000 2.469 411 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 411 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 411 G C 1.587 176.580 174.900 0.155 0.000 1.150 411 G CA 1.387 46.539 45.100 0.086 0.000 0.763 411 G HN 0.602 nan 8.290 nan 0.000 0.561 412 S N 0.202 116.064 115.700 0.269 0.000 2.428 412 S HA -0.010 4.461 4.470 0.001 0.000 0.230 412 S C 2.074 176.905 174.600 0.385 0.000 1.014 412 S CA 0.748 59.174 58.200 0.378 0.000 0.957 412 S CB -0.145 63.423 63.200 0.613 0.000 0.784 412 S HN 0.235 nan 8.310 nan 0.000 0.499 413 L N 2.641 124.046 121.223 0.303 0.000 2.083 413 L HA -0.123 4.218 4.340 0.001 0.000 0.209 413 L C 1.328 178.272 176.870 0.123 0.000 1.083 413 L CA 1.817 56.737 54.840 0.133 0.000 0.752 413 L CB -0.808 41.087 42.059 -0.274 0.000 0.899 413 L HN 0.060 nan 8.230 nan 0.000 0.433 414 D N -0.858 119.599 120.400 0.095 0.000 2.092 414 D HA -0.182 4.458 4.640 0.001 0.000 0.193 414 D C 2.316 178.691 176.300 0.125 0.000 0.994 414 D CA 1.752 55.804 54.000 0.088 0.000 0.828 414 D CB -0.527 40.312 40.800 0.066 0.000 0.963 414 D HN 0.261 nan 8.370 nan 0.000 0.450 415 V N 0.847 120.850 119.914 0.149 0.000 2.307 415 V HA -0.176 3.945 4.120 0.001 0.000 0.245 415 V C 2.488 178.711 176.094 0.215 0.000 1.045 415 V CA 1.027 63.422 62.300 0.159 0.000 1.024 415 V CB -0.408 31.498 31.823 0.138 0.000 0.651 415 V HN 0.173 nan 8.190 nan 0.000 0.449 416 I N -0.355 120.359 120.570 0.239 0.000 2.264 416 I HA -0.287 3.883 4.170 0.001 0.000 0.248 416 I C 2.741 179.078 176.117 0.366 0.000 1.111 416 I CA 1.706 63.192 61.300 0.310 0.000 1.382 416 I CB -0.373 37.813 38.000 0.310 0.000 1.060 416 I HN 0.219 nan 8.210 nan 0.000 0.418 417 R N 1.331 121.974 120.500 0.238 0.000 2.062 417 R HA -0.179 4.162 4.340 0.001 0.000 0.229 417 R C 2.622 179.004 176.300 0.136 0.000 1.128 417 R CA 1.906 58.105 56.100 0.165 0.000 0.960 417 R CB -0.257 30.124 30.300 0.136 0.000 0.855 417 R HN 0.242 nan 8.270 nan 0.000 0.432 418 K N -0.007 120.482 120.400 0.149 0.000 2.360 418 K HA -0.196 4.125 4.320 0.001 0.000 0.201 418 K C 1.370 178.063 176.600 0.155 0.000 1.046 418 K CA 1.527 57.890 56.287 0.128 0.000 0.945 418 K CB -1.053 31.518 32.500 0.118 0.000 0.750 418 K HN 0.641 nan 8.250 nan 0.000 0.464 419 W N 0.274 121.578 121.300 0.006 0.000 2.481 419 W HA 0.189 4.850 4.660 0.001 0.000 0.293 419 W C 2.276 178.745 176.519 -0.084 0.000 1.201 419 W CA 1.216 58.556 57.345 -0.008 0.000 1.328 419 W CB 0.097 29.573 29.460 0.027 0.000 1.112 419 W HN 0.305 nan 8.180 nan 0.000 0.546 420 A N 1.305 123.970 122.820 -0.258 0.000 1.859 420 A HA -0.292 4.029 4.320 0.001 0.000 0.217 420 A C 1.895 179.135 177.584 -0.573 0.000 1.198 420 A CA 2.287 53.831 52.037 -0.822 0.000 0.629 420 A CB -1.199 17.298 19.000 -0.837 0.000 0.830 420 A HN 0.395 nan 8.150 nan 0.000 0.446 421 E N 0.382 120.497 120.200 -0.142 0.000 2.136 421 E HA -0.261 4.090 4.350 0.001 0.000 0.208 421 E C 1.531 178.128 176.600 -0.004 0.000 1.035 421 E CA 1.871 58.317 56.400 0.077 0.000 0.838 421 E CB -0.485 29.261 29.700 0.076 0.000 0.748 421 E HN 0.713 nan 8.360 nan 0.000 0.459 422 K N 0.329 120.660 120.400 -0.115 0.000 2.505 422 K HA 0.164 4.485 4.320 0.001 0.000 0.192 422 K C 0.598 177.098 176.600 -0.166 0.000 1.025 422 K CA -0.079 56.145 56.287 -0.104 0.000 1.086 422 K CB 0.122 32.581 32.500 -0.069 0.000 0.840 422 K HN 0.103 nan 8.250 nan 0.000 0.514 423 I N 2.749 123.169 120.570 -0.250 0.000 2.371 423 I HA 0.088 4.259 4.170 0.001 0.000 0.290 423 I C -2.224 173.850 176.117 -0.072 0.000 1.028 423 I CA -2.632 58.529 61.300 -0.232 0.000 1.345 423 I CB 0.844 38.603 38.000 -0.401 0.000 1.407 423 I HN -0.255 nan 8.210 nan 0.000 0.501 424 P HA 0.005 nan 4.420 nan 0.000 0.254 424 P C 0.567 177.871 177.300 0.006 0.000 1.186 424 P CA 0.682 63.772 63.100 -0.017 0.000 0.868 424 P CB 0.020 31.709 31.700 -0.019 0.000 0.856 425 G N 2.436 111.248 108.800 0.021 0.000 2.142 425 G HA2 -0.314 3.647 3.960 0.001 0.000 0.225 425 G HA3 -0.314 3.647 3.960 0.001 0.000 0.225 425 G C 0.297 175.224 174.900 0.045 0.000 1.015 425 G CA -0.146 44.965 45.100 0.018 0.000 0.716 425 G HN 0.484 nan 8.290 nan 0.000 0.508 426 F N 0.114 120.020 119.950 -0.075 0.000 2.317 426 F HA 0.378 4.905 4.527 0.001 0.000 0.290 426 F C 2.295 178.065 175.800 -0.049 0.000 1.075 426 F CA 1.187 59.143 58.000 -0.074 0.000 1.380 426 F CB -0.108 38.822 39.000 -0.117 0.000 1.093 426 F HN 0.184 nan 8.300 nan 0.000 0.524 427 I N 1.164 121.769 120.570 0.058 0.000 2.208 427 I HA -0.301 3.870 4.170 0.001 0.000 0.245 427 I C 1.977 178.039 176.117 -0.092 0.000 1.097 427 I CA 1.909 63.197 61.300 -0.021 0.000 1.363 427 I CB -0.468 37.553 38.000 0.036 0.000 1.051 427 I HN 0.213 nan 8.210 nan 0.000 0.413 428 E N 0.318 120.474 120.200 -0.072 0.000 2.267 428 E HA -0.129 4.221 4.350 0.001 0.000 0.197 428 E C 0.803 177.338 176.600 -0.109 0.000 0.998 428 E CA 0.482 56.839 56.400 -0.072 0.000 0.830 428 E CB -0.248 29.425 29.700 -0.045 0.000 0.751 428 E HN 0.496 nan 8.360 nan 0.000 0.491 429 L N 0.850 121.961 121.223 -0.187 0.000 2.479 429 L HA 0.098 4.438 4.340 0.001 0.000 0.248 429 L C 0.795 177.553 176.870 -0.188 0.000 1.205 429 L CA -0.747 53.969 54.840 -0.206 0.000 0.817 429 L CB 0.321 42.191 42.059 -0.314 0.000 1.162 429 L HN -0.024 nan 8.230 nan 0.000 0.486 430 S N -0.815 114.795 115.700 -0.151 0.000 2.576 430 S HA 0.169 4.639 4.470 0.001 0.000 0.276 430 S C -1.976 172.546 174.600 -0.129 0.000 1.339 430 S CA -1.061 57.072 58.200 -0.112 0.000 1.039 430 S CB 0.886 64.041 63.200 -0.076 0.000 0.902 430 S HN 0.391 nan 8.310 nan 0.000 0.516 431 P HA 0.018 nan 4.420 nan 0.000 0.219 431 P C 1.668 178.936 177.300 -0.054 0.000 1.146 431 P CA 1.348 64.404 63.100 -0.072 0.000 0.808 431 P CB -0.362 31.312 31.700 -0.043 0.000 0.779 432 G N 0.473 109.245 108.800 -0.047 0.000 2.433 432 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 432 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 432 G C 1.032 175.917 174.900 -0.025 0.000 1.186 432 G CA 1.027 46.110 45.100 -0.028 0.000 0.779 432 G HN 0.192 nan 8.290 nan 0.000 0.543 433 D N 0.213 120.583 120.400 -0.049 0.000 2.183 433 D HA -0.032 4.609 4.640 0.001 0.000 0.203 433 D C 2.531 178.797 176.300 -0.058 0.000 0.969 433 D CA 0.601 54.574 54.000 -0.044 0.000 0.842 433 D CB -0.350 40.410 40.800 -0.067 0.000 0.957 433 D HN 0.369 nan 8.370 nan 0.000 0.484 434 Q N 0.033 119.736 119.800 -0.162 0.000 2.112 434 Q HA -0.172 4.169 4.340 0.001 0.000 0.206 434 Q C 1.970 178.055 176.000 0.141 0.000 0.987 434 Q CA 2.010 57.671 55.803 -0.237 0.000 0.858 434 Q CB -0.281 28.287 28.738 -0.283 0.000 0.905 434 Q HN 0.618 nan 8.270 nan 0.000 0.420 435 D N -0.034 120.418 120.400 0.087 0.000 2.333 435 D HA 0.015 4.656 4.640 0.001 0.000 0.208 435 D C 1.669 178.037 176.300 0.112 0.000 0.984 435 D CA 0.262 54.331 54.000 0.115 0.000 0.873 435 D CB -0.111 40.725 40.800 0.061 0.000 0.935 435 D HN 0.057 nan 8.370 nan 0.000 0.521 436 L N -0.250 121.029 121.223 0.093 0.000 2.162 436 L HA 0.231 4.571 4.340 0.001 0.000 0.205 436 L C 2.338 179.283 176.870 0.125 0.000 1.086 436 L CA 0.875 55.768 54.840 0.088 0.000 0.778 436 L CB -0.113 41.980 42.059 0.056 0.000 0.928 436 L HN 0.267 nan 8.230 nan 0.000 0.446 437 L N -1.357 119.968 121.223 0.169 0.000 2.131 437 L HA -0.210 4.131 4.340 0.001 0.000 0.210 437 L C 2.346 179.354 176.870 0.229 0.000 1.092 437 L CA 0.827 55.795 54.840 0.213 0.000 0.759 437 L CB -0.460 41.795 42.059 0.325 0.000 0.903 437 L HN 0.304 nan 8.230 nan 0.000 0.435 438 L N -0.216 121.160 121.223 0.255 0.000 2.007 438 L HA -0.154 4.187 4.340 0.001 0.000 0.205 438 L C 2.419 179.425 176.870 0.228 0.000 1.073 438 L CA 1.657 56.642 54.840 0.242 0.000 0.744 438 L CB -0.189 42.014 42.059 0.240 0.000 0.898 438 L HN 0.127 nan 8.230 nan 0.000 0.435 439 E N -1.196 119.105 120.200 0.169 0.000 2.204 439 E HA -0.142 4.209 4.350 0.001 0.000 0.194 439 E C 2.003 178.711 176.600 0.180 0.000 0.989 439 E CA 1.230 57.718 56.400 0.145 0.000 0.824 439 E CB 0.008 29.752 29.700 0.073 0.000 0.756 439 E HN 0.442 nan 8.360 nan 0.000 0.477 440 S N 0.399 116.193 115.700 0.156 0.000 2.446 440 S HA 0.043 4.513 4.470 0.001 0.000 0.225 440 S C 1.952 176.640 174.600 0.147 0.000 1.016 440 S CA 0.634 58.913 58.200 0.133 0.000 0.943 440 S CB 0.306 63.566 63.200 0.100 0.000 0.786 440 S HN 0.325 nan 8.310 nan 0.000 0.508 441 A N 0.806 123.733 122.820 0.179 0.000 2.147 441 A HA 0.272 4.593 4.320 0.001 0.000 0.211 441 A C 1.570 179.264 177.584 0.182 0.000 1.160 441 A CA -0.027 52.108 52.037 0.162 0.000 0.781 441 A CB -0.657 18.445 19.000 0.170 0.000 0.842 441 A HN 0.390 nan 8.150 nan 0.000 0.475 442 F N 0.838 120.858 119.950 0.116 0.000 2.032 442 F HA -0.297 4.231 4.527 0.001 0.000 0.297 442 F C 1.785 177.692 175.800 0.179 0.000 1.125 442 F CA 2.384 60.462 58.000 0.131 0.000 1.202 442 F CB -0.599 38.458 39.000 0.096 0.000 0.958 442 F HN 0.227 nan 8.300 nan 0.000 0.491 443 L N 0.564 121.706 121.223 -0.135 0.000 2.056 443 L HA -0.149 4.192 4.340 0.001 0.000 0.207 443 L C 2.401 179.279 176.870 0.013 0.000 1.078 443 L CA 2.109 56.851 54.840 -0.164 0.000 0.749 443 L CB -1.014 41.100 42.059 0.090 0.000 0.901 443 L HN 0.377 nan 8.230 nan 0.000 0.433 444 E N -0.705 119.516 120.200 0.035 0.000 2.077 444 E HA -0.229 4.122 4.350 0.001 0.000 0.193 444 E C 2.238 178.847 176.600 0.016 0.000 0.989 444 E CA 1.447 57.873 56.400 0.043 0.000 0.800 444 E CB -0.149 29.570 29.700 0.033 0.000 0.746 444 E HN 0.541 nan 8.360 nan 0.000 0.452 445 L N -0.053 121.155 121.223 -0.025 0.000 2.056 445 L HA -0.147 4.193 4.340 0.001 0.000 0.207 445 L C 2.392 179.223 176.870 -0.065 0.000 1.078 445 L CA 0.940 55.736 54.840 -0.073 0.000 0.749 445 L CB -0.453 41.557 42.059 -0.082 0.000 0.901 445 L HN 0.220 nan 8.230 nan 0.000 0.433 446 F N 0.853 120.634 119.950 -0.282 0.000 2.095 446 F HA -0.263 4.265 4.527 0.001 0.000 0.298 446 F C 2.215 177.988 175.800 -0.045 0.000 1.104 446 F CA 1.735 59.591 58.000 -0.239 0.000 1.232 446 F CB -0.102 38.581 39.000 -0.528 0.000 0.987 446 F HN -0.107 nan 8.300 nan 0.000 0.475 447 I N -0.584 120.023 120.570 0.062 0.000 2.333 447 I HA -0.199 3.971 4.170 0.001 0.000 0.246 447 I C 2.231 178.372 176.117 0.041 0.000 1.106 447 I CA 0.769 62.095 61.300 0.043 0.000 1.411 447 I CB -0.458 37.682 38.000 0.233 0.000 1.082 447 I HN 0.252 nan 8.210 nan 0.000 0.420 448 L N 1.107 122.394 121.223 0.105 0.000 2.005 448 L HA -0.150 4.191 4.340 0.001 0.000 0.207 448 L C 2.616 179.623 176.870 0.230 0.000 1.072 448 L CA 1.776 56.757 54.840 0.235 0.000 0.744 448 L CB -0.558 41.602 42.059 0.168 0.000 0.895 448 L HN 0.038 nan 8.230 nan 0.000 0.433 449 R N -0.759 119.826 120.500 0.142 0.000 2.091 449 R HA -0.190 4.150 4.340 0.001 0.000 0.238 449 R C 2.203 178.456 176.300 -0.078 0.000 1.136 449 R CA 1.752 57.914 56.100 0.105 0.000 0.959 449 R CB -0.871 29.428 30.300 -0.002 0.000 0.856 449 R HN 0.369 nan 8.270 nan 0.000 0.437 450 L N 0.614 121.694 121.223 -0.239 0.000 2.046 450 L HA -0.066 4.275 4.340 0.001 0.000 0.208 450 L C 2.195 178.890 176.870 -0.291 0.000 1.077 450 L CA 1.962 56.566 54.840 -0.393 0.000 0.747 450 L CB -0.564 41.099 42.059 -0.661 0.000 0.896 450 L HN 0.143 nan 8.230 nan 0.000 0.432 451 A N -1.443 121.287 122.820 -0.151 0.000 1.898 451 A HA -0.236 4.084 4.320 0.001 0.000 0.216 451 A C 2.276 179.745 177.584 -0.190 0.000 1.181 451 A CA 1.545 53.502 52.037 -0.133 0.000 0.620 451 A CB -1.192 17.840 19.000 0.053 0.000 0.819 451 A HN 0.580 nan 8.150 nan 0.000 0.442 452 Y N 1.464 121.590 120.300 -0.290 0.000 2.097 452 Y HA -0.261 4.289 4.550 0.001 0.000 0.282 452 Y C 2.464 178.241 175.900 -0.205 0.000 1.152 452 Y CA 2.244 60.123 58.100 -0.369 0.000 1.136 452 Y CB -0.273 37.743 38.460 -0.740 0.000 0.975 452 Y HN 0.482 nan 8.280 nan 0.000 0.498 453 R N -0.256 120.089 120.500 -0.258 0.000 2.310 453 R HA 0.206 4.547 4.340 0.001 0.000 0.202 453 R C 0.666 176.803 176.300 -0.272 0.000 0.933 453 R CA 0.380 56.285 56.100 -0.325 0.000 1.054 453 R CB -0.255 29.885 30.300 -0.266 0.000 0.985 453 R HN 0.079 nan 8.270 nan 0.000 0.489 454 S N 0.755 116.317 115.700 -0.228 0.000 2.661 454 S HA 0.249 4.719 4.470 0.001 0.000 0.265 454 S C -0.311 174.203 174.600 -0.143 0.000 1.225 454 S CA -0.405 57.652 58.200 -0.238 0.000 0.986 454 S CB 0.955 63.979 63.200 -0.292 0.000 1.008 454 S HN 0.210 nan 8.310 nan 0.000 0.565 455 K N 1.591 121.892 120.400 -0.165 0.000 2.752 455 K HA 0.282 4.603 4.320 0.001 0.000 0.199 455 K C -2.202 174.329 176.600 -0.114 0.000 1.069 455 K CA -1.583 54.621 56.287 -0.138 0.000 1.033 455 K CB 1.461 33.865 32.500 -0.160 0.000 1.229 455 K HN 0.240 nan 8.250 nan 0.000 0.572 456 P HA -0.168 nan 4.420 nan 0.000 0.218 456 P C 1.334 178.595 177.300 -0.064 0.000 1.148 456 P CA 1.114 64.168 63.100 -0.076 0.000 0.822 456 P CB 0.302 31.976 31.700 -0.043 0.000 0.784 457 G N 0.550 109.319 108.800 -0.053 0.000 2.442 457 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 457 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 457 G C 1.380 176.262 174.900 -0.030 0.000 1.141 457 G CA 0.544 45.621 45.100 -0.039 0.000 0.763 457 G HN 0.341 nan 8.290 nan 0.000 0.554 458 E N -0.363 119.811 120.200 -0.043 0.000 2.447 458 E HA 0.249 4.600 4.350 0.001 0.000 0.195 458 E C 1.643 178.230 176.600 -0.022 0.000 1.028 458 E CA 0.211 56.605 56.400 -0.010 0.000 0.876 458 E CB 0.240 29.925 29.700 -0.024 0.000 0.885 458 E HN 0.390 nan 8.360 nan 0.000 0.500 459 G N 2.509 111.238 108.800 -0.119 0.000 2.160 459 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 459 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 459 G C -0.170 174.531 174.900 -0.332 0.000 1.022 459 G CA 0.189 45.116 45.100 -0.288 0.000 0.741 459 G HN 0.123 nan 8.290 nan 0.000 0.508 460 K N -0.073 120.217 120.400 -0.185 0.000 2.213 460 K HA 0.600 4.921 4.320 0.001 0.000 0.270 460 K C 0.235 176.693 176.600 -0.236 0.000 1.002 460 K CA -0.669 55.525 56.287 -0.155 0.000 0.868 460 K CB 1.610 34.010 32.500 -0.166 0.000 1.093 460 K HN 0.175 nan 8.250 nan 0.000 0.454 461 L N 5.077 126.148 121.223 -0.254 0.000 2.264 461 L HA 0.438 4.778 4.340 0.001 0.000 0.289 461 L C -0.263 176.284 176.870 -0.538 0.000 1.044 461 L CA -0.540 54.013 54.840 -0.477 0.000 0.807 461 L CB 0.596 42.333 42.059 -0.536 0.000 1.192 461 L HN 0.451 nan 8.230 nan 0.000 0.425 462 I N 3.219 123.418 120.570 -0.618 0.000 2.362 462 I HA 0.375 4.545 4.170 0.001 0.000 0.289 462 I C -0.454 175.314 176.117 -0.582 0.000 0.994 462 I CA -0.309 60.711 61.300 -0.467 0.000 1.158 462 I CB 1.284 39.094 38.000 -0.317 0.000 1.315 462 I HN 0.340 nan 8.210 nan 0.000 0.451 463 F N 3.782 123.659 119.950 -0.121 0.000 2.457 463 F HA 0.213 4.741 4.527 0.001 0.000 0.330 463 F C 1.659 177.421 175.800 -0.064 0.000 1.069 463 F CA -0.651 57.301 58.000 -0.080 0.000 1.009 463 F CB 0.884 39.888 39.000 0.007 0.000 1.276 463 F HN 0.622 nan 8.300 nan 0.000 0.492 464 C N -1.349 118.061 119.300 0.182 0.000 2.419 464 C HA -0.073 4.388 4.460 0.001 0.000 0.283 464 C C 2.057 177.090 174.990 0.070 0.000 1.373 464 C CA 0.589 59.658 59.018 0.084 0.000 1.781 464 C CB -1.865 25.942 27.740 0.111 0.000 1.886 464 C HN 0.760 nan 8.230 nan 0.000 0.520 465 S N -0.233 115.528 115.700 0.102 0.000 2.710 465 S HA 0.431 4.901 4.470 0.001 0.000 0.224 465 S C 1.559 176.181 174.600 0.037 0.000 0.948 465 S CA 0.856 59.096 58.200 0.067 0.000 0.949 465 S CB -0.831 62.414 63.200 0.075 0.000 0.778 465 S HN 1.808 nan 8.310 nan 0.000 0.498 466 G N 0.632 109.443 108.800 0.017 0.000 2.212 466 G HA2 -0.302 3.659 3.960 0.001 0.000 0.266 466 G HA3 -0.302 3.659 3.960 0.001 0.000 0.266 466 G C 0.018 174.885 174.900 -0.055 0.000 0.978 466 G CA 0.287 45.365 45.100 -0.037 0.000 0.632 466 G HN 0.658 nan 8.290 nan 0.000 0.537 467 L N 1.378 122.624 121.223 0.039 0.000 2.540 467 L HA 0.465 4.806 4.340 0.001 0.000 0.276 467 L C 0.499 177.424 176.870 0.092 0.000 1.212 467 L CA 0.347 55.227 54.840 0.067 0.000 0.893 467 L CB 0.997 43.131 42.059 0.126 0.000 1.138 467 L HN 0.115 nan 8.230 nan 0.000 0.491 468 V N 6.562 126.447 119.914 -0.048 0.000 2.417 468 V HA 0.499 4.620 4.120 0.001 0.000 0.291 468 V C -0.343 175.876 176.094 0.208 0.000 1.024 468 V CA -0.704 61.535 62.300 -0.102 0.000 0.861 468 V CB 1.450 32.925 31.823 -0.579 0.000 0.985 468 V HN 0.463 nan 8.190 nan 0.000 0.436 469 L N 3.283 124.690 121.223 0.306 0.000 2.401 469 L HA 0.537 4.878 4.340 0.001 0.000 0.266 469 L C -0.363 176.735 176.870 0.380 0.000 0.991 469 L CA -0.791 54.298 54.840 0.416 0.000 0.818 469 L CB 1.699 43.992 42.059 0.390 0.000 1.321 469 L HN 0.733 nan 8.230 nan 0.000 0.413 470 H N 2.005 121.254 119.070 0.299 0.000 2.732 470 H HA 0.159 4.715 4.556 0.001 0.000 0.351 470 H C 1.345 176.708 175.328 0.060 0.000 1.090 470 H CA 0.700 56.858 56.048 0.185 0.000 1.431 470 H CB 0.982 30.751 29.762 0.012 0.000 1.447 470 H HN 0.554 nan 8.280 nan 0.000 0.582 471 R N 3.741 124.050 120.500 -0.319 0.000 2.133 471 R HA -0.207 4.134 4.340 0.001 0.000 0.245 471 R C 1.234 177.542 176.300 0.015 0.000 1.137 471 R CA 2.407 58.390 56.100 -0.194 0.000 0.947 471 R CB -0.521 29.610 30.300 -0.282 0.000 0.865 471 R HN 0.749 nan 8.270 nan 0.000 0.437 472 L N 0.370 121.748 121.223 0.259 0.000 2.265 472 L HA -0.167 4.174 4.340 0.001 0.000 0.215 472 L C 2.593 179.523 176.870 0.099 0.000 1.117 472 L CA 1.352 56.310 54.840 0.197 0.000 0.782 472 L CB -0.391 41.786 42.059 0.196 0.000 0.914 472 L HN 0.422 nan 8.230 nan 0.000 0.441 473 Q N -1.271 118.600 119.800 0.118 0.000 2.245 473 Q HA -0.116 4.225 4.340 0.001 0.000 0.201 473 Q C 2.337 178.392 176.000 0.090 0.000 0.955 473 Q CA 1.162 57.005 55.803 0.068 0.000 0.870 473 Q CB -0.011 28.772 28.738 0.075 0.000 0.945 473 Q HN 0.550 nan 8.270 nan 0.000 0.461 474 C N -0.019 119.336 119.300 0.092 0.000 2.495 474 C HA 0.154 4.615 4.460 0.001 0.000 0.275 474 C C 2.675 177.761 174.990 0.160 0.000 1.392 474 C CA 0.301 59.395 59.018 0.126 0.000 1.766 474 C CB -0.779 26.894 27.740 -0.112 0.000 1.933 474 C HN 0.572 nan 8.230 nan 0.000 0.519 475 A N 0.963 123.835 122.820 0.085 0.000 1.972 475 A HA -0.202 4.119 4.320 0.001 0.000 0.219 475 A C 2.180 179.819 177.584 0.090 0.000 1.169 475 A CA 1.518 53.607 52.037 0.086 0.000 0.635 475 A CB -0.404 18.629 19.000 0.056 0.000 0.810 475 A HN 0.624 nan 8.150 nan 0.000 0.446 476 R N -0.923 119.613 120.500 0.060 0.000 2.062 476 R HA -0.048 4.292 4.340 0.001 0.000 0.231 476 R C 2.437 178.737 176.300 0.001 0.000 1.136 476 R CA 1.431 57.545 56.100 0.023 0.000 0.948 476 R CB -0.679 29.616 30.300 -0.008 0.000 0.845 476 R HN 0.508 nan 8.270 nan 0.000 0.430 477 G N -0.624 108.191 108.800 0.025 0.000 2.402 477 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 477 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 477 G C 1.110 175.794 174.900 -0.359 0.000 1.162 477 G CA 0.506 45.533 45.100 -0.120 0.000 0.777 477 G HN 0.174 nan 8.290 nan 0.000 0.539 478 F N 0.965 120.788 119.950 -0.212 0.000 2.270 478 F HA 0.316 4.844 4.527 0.001 0.000 0.295 478 F C 2.026 177.863 175.800 0.061 0.000 1.087 478 F CA 1.081 59.020 58.000 -0.103 0.000 1.365 478 F CB -0.065 38.953 39.000 0.030 0.000 1.056 478 F HN 0.471 nan 8.300 nan 0.000 0.506 479 G N 0.150 109.083 108.800 0.223 0.000 2.545 479 G HA2 -0.328 3.633 3.960 0.001 0.000 0.216 479 G HA3 -0.328 3.633 3.960 0.001 0.000 0.216 479 G C 0.200 175.223 174.900 0.206 0.000 1.314 479 G CA 0.071 45.272 45.100 0.169 0.000 0.906 479 G HN 0.204 nan 8.290 nan 0.000 0.563 480 D N -1.086 119.427 120.400 0.188 0.000 2.317 480 D HA 0.026 4.666 4.640 0.001 0.000 0.211 480 D C 1.806 178.250 176.300 0.240 0.000 0.966 480 D CA 1.422 55.522 54.000 0.166 0.000 0.876 480 D CB -0.153 40.721 40.800 0.122 0.000 0.927 480 D HN 0.494 nan 8.370 nan 0.000 0.519 481 W N 1.031 122.390 121.300 0.098 0.000 2.290 481 W HA -0.269 4.392 4.660 0.001 0.000 0.311 481 W C 1.722 178.333 176.519 0.154 0.000 1.238 481 W CA 1.002 58.430 57.345 0.137 0.000 1.255 481 W CB -0.786 28.783 29.460 0.181 0.000 1.145 481 W HN 0.029 nan 8.180 nan 0.000 0.506 482 I N 1.045 121.673 120.570 0.096 0.000 2.264 482 I HA -0.270 3.900 4.170 0.001 0.000 0.248 482 I C 1.911 177.955 176.117 -0.120 0.000 1.111 482 I CA 1.925 63.116 61.300 -0.182 0.000 1.382 482 I CB -1.262 36.600 38.000 -0.231 0.000 1.060 482 I HN -0.055 nan 8.210 nan 0.000 0.418 483 D N 0.318 120.713 120.400 -0.008 0.000 2.144 483 D HA -0.123 4.518 4.640 0.001 0.000 0.200 483 D C 1.833 178.150 176.300 0.028 0.000 0.978 483 D CA 0.797 54.799 54.000 0.003 0.000 0.833 483 D CB -0.184 40.638 40.800 0.037 0.000 0.961 483 D HN 0.364 nan 8.370 nan 0.000 0.470 484 N N 0.747 119.496 118.700 0.081 0.000 2.188 484 N HA -0.080 4.661 4.740 0.001 0.000 0.184 484 N C 2.157 177.729 175.510 0.105 0.000 1.018 484 N CA 0.375 53.495 53.050 0.116 0.000 0.858 484 N CB -0.176 38.425 38.487 0.191 0.000 0.989 484 N HN 0.297 nan 8.380 nan 0.000 0.426 485 I N 1.111 121.696 120.570 0.025 0.000 2.208 485 I HA -0.255 3.916 4.170 0.001 0.000 0.245 485 I C 2.082 178.197 176.117 -0.004 0.000 1.097 485 I CA 1.003 62.293 61.300 -0.016 0.000 1.363 485 I CB -0.210 37.646 38.000 -0.240 0.000 1.051 485 I HN 0.044 nan 8.210 nan 0.000 0.413 486 L N 0.251 121.435 121.223 -0.066 0.000 2.044 486 L HA -0.143 4.198 4.340 0.001 0.000 0.205 486 L C 2.876 179.726 176.870 -0.034 0.000 1.075 486 L CA 1.206 55.997 54.840 -0.081 0.000 0.747 486 L CB -0.724 41.272 42.059 -0.105 0.000 0.903 486 L HN 0.206 nan 8.230 nan 0.000 0.435 487 A N 0.072 122.900 122.820 0.013 0.000 1.903 487 A HA -0.324 3.997 4.320 0.001 0.000 0.219 487 A C 2.203 179.831 177.584 0.074 0.000 1.191 487 A CA 2.207 54.270 52.037 0.043 0.000 0.638 487 A CB -1.003 18.040 19.000 0.070 0.000 0.823 487 A HN 0.441 nan 8.150 nan 0.000 0.451 488 F N 0.510 120.431 119.950 -0.048 0.000 2.206 488 F HA -0.054 4.473 4.527 0.001 0.000 0.298 488 F C 2.662 178.392 175.800 -0.117 0.000 1.090 488 F CA 1.420 59.388 58.000 -0.053 0.000 1.323 488 F CB -0.554 38.433 39.000 -0.021 0.000 1.028 488 F HN 0.227 nan 8.300 nan 0.000 0.492 489 S N 1.025 116.592 115.700 -0.222 0.000 2.359 489 S HA -0.276 4.195 4.470 0.001 0.000 0.223 489 S C 2.320 176.611 174.600 -0.515 0.000 1.039 489 S CA 1.929 59.861 58.200 -0.448 0.000 1.042 489 S CB -0.463 62.570 63.200 -0.277 0.000 0.915 489 S HN 0.624 nan 8.310 nan 0.000 0.439 490 R N 0.338 120.706 120.500 -0.220 0.000 2.148 490 R HA 0.093 4.434 4.340 0.001 0.000 0.223 490 R C 2.478 178.702 176.300 -0.128 0.000 1.088 490 R CA 1.441 57.479 56.100 -0.103 0.000 0.985 490 R CB -0.907 29.382 30.300 -0.018 0.000 0.880 490 R HN 0.360 nan 8.270 nan 0.000 0.451 491 S N 1.447 117.042 115.700 -0.175 0.000 2.359 491 S HA -0.079 4.392 4.470 0.001 0.000 0.224 491 S C 1.997 176.455 174.600 -0.237 0.000 1.035 491 S CA 1.093 59.199 58.200 -0.158 0.000 1.018 491 S CB -0.222 62.912 63.200 -0.110 0.000 0.876 491 S HN 0.366 nan 8.310 nan 0.000 0.448 492 L N 0.607 121.550 121.223 -0.467 0.000 2.042 492 L HA -0.165 4.176 4.340 0.001 0.000 0.210 492 L C 2.609 179.383 176.870 -0.159 0.000 1.076 492 L CA 1.629 56.233 54.840 -0.394 0.000 0.749 492 L CB -0.689 41.030 42.059 -0.567 0.000 0.893 492 L HN 0.440 nan 8.230 nan 0.000 0.432 493 H N -1.100 117.896 119.070 -0.123 0.000 2.395 493 H HA -0.028 4.529 4.556 0.001 0.000 0.299 493 H C 2.554 177.842 175.328 -0.066 0.000 1.070 493 H CA 1.101 57.093 56.048 -0.094 0.000 1.356 493 H CB -0.335 29.352 29.762 -0.124 0.000 1.401 493 H HN 0.241 nan 8.280 nan 0.000 0.524 494 S N 1.187 116.916 115.700 0.049 0.000 2.377 494 S HA -0.184 4.286 4.470 0.001 0.000 0.224 494 S C 2.306 176.916 174.600 0.017 0.000 1.042 494 S CA 1.485 59.695 58.200 0.018 0.000 1.086 494 S CB -0.692 62.507 63.200 -0.002 0.000 0.995 494 S HN 0.206 nan 8.310 nan 0.000 0.428 495 L N 1.616 122.845 121.223 0.009 0.000 2.081 495 L HA 0.056 4.397 4.340 0.001 0.000 0.212 495 L C 1.015 177.906 176.870 0.034 0.000 1.080 495 L CA 1.650 56.499 54.840 0.014 0.000 0.754 495 L CB -1.445 40.616 42.059 0.003 0.000 0.893 495 L HN 0.542 nan 8.230 nan 0.000 0.433 496 G N -1.129 107.705 108.800 0.058 0.000 2.977 496 G HA2 -0.092 3.869 3.960 0.001 0.000 0.686 496 G HA3 -0.092 3.869 3.960 0.001 0.000 0.686 496 G C -0.738 174.225 174.900 0.105 0.000 1.088 496 G CA -0.302 44.847 45.100 0.081 0.000 0.845 496 G HN 0.470 nan 8.290 nan 0.000 0.565 497 V N 4.264 124.280 119.914 0.170 0.000 2.498 497 V HA 0.403 4.524 4.120 0.001 0.000 0.283 497 V C 0.179 176.410 176.094 0.228 0.000 1.015 497 V CA -0.188 62.218 62.300 0.177 0.000 0.867 497 V CB 1.450 33.374 31.823 0.168 0.000 1.025 497 V HN 1.254 nan 8.190 nan 0.000 0.441 498 D N 3.688 124.198 120.400 0.184 0.000 2.361 498 D HA 0.166 4.807 4.640 0.001 0.000 0.239 498 D C 1.231 177.641 176.300 0.183 0.000 1.200 498 D CA -0.248 53.862 54.000 0.183 0.000 0.915 498 D CB 1.219 42.128 40.800 0.183 0.000 1.170 498 D HN 0.078 nan 8.370 nan 0.000 0.444 499 V N 1.597 121.614 119.914 0.171 0.000 2.255 499 V HA -0.168 3.953 4.120 0.001 0.000 0.247 499 V C -0.752 175.368 176.094 0.042 0.000 1.051 499 V CA 2.173 64.571 62.300 0.163 0.000 1.018 499 V CB -1.483 30.456 31.823 0.194 0.000 0.641 499 V HN 0.661 nan 8.190 nan 0.000 0.445 500 P HA -0.196 nan 4.420 nan 0.000 0.216 500 P C 1.666 178.814 177.300 -0.253 0.000 1.153 500 P CA 2.138 65.075 63.100 -0.272 0.000 0.858 500 P CB -0.178 31.119 31.700 -0.671 0.000 0.789 501 A N -1.403 121.356 122.820 -0.102 0.000 1.877 501 A HA -0.209 4.111 4.320 0.001 0.000 0.216 501 A C 2.143 179.689 177.584 -0.063 0.000 1.186 501 A CA 1.487 53.548 52.037 0.040 0.000 0.620 501 A CB -1.811 17.283 19.000 0.157 0.000 0.822 501 A HN 0.154 nan 8.150 nan 0.000 0.443 502 F N 0.627 120.431 119.950 -0.242 0.000 2.186 502 F HA 0.027 4.555 4.527 0.001 0.000 0.299 502 F C 2.501 178.063 175.800 -0.396 0.000 1.090 502 F CA 1.086 58.822 58.000 -0.441 0.000 1.307 502 F CB -0.191 38.297 39.000 -0.854 0.000 1.019 502 F HN 0.240 nan 8.300 nan 0.000 0.489 503 A N -0.897 121.797 122.820 -0.211 0.000 1.969 503 A HA -0.156 4.165 4.320 0.001 0.000 0.218 503 A C 2.199 179.747 177.584 -0.060 0.000 1.169 503 A CA 1.591 53.556 52.037 -0.120 0.000 0.635 503 A CB -1.554 17.457 19.000 0.017 0.000 0.810 503 A HN 0.542 nan 8.150 nan 0.000 0.445 504 C N -1.107 118.130 119.300 -0.105 0.000 2.500 504 C HA 0.078 4.539 4.460 0.001 0.000 0.279 504 C C 2.426 177.345 174.990 -0.118 0.000 1.288 504 C CA 0.462 59.435 59.018 -0.074 0.000 1.710 504 C CB -1.422 26.289 27.740 -0.049 0.000 2.052 504 C HN 0.630 nan 8.230 nan 0.000 0.488 505 L N 2.163 123.254 121.223 -0.221 0.000 2.013 505 L HA -0.209 4.131 4.340 0.001 0.000 0.212 505 L C 2.837 179.523 176.870 -0.305 0.000 1.073 505 L CA 2.661 57.339 54.840 -0.270 0.000 0.753 505 L CB -0.712 41.123 42.059 -0.373 0.000 0.890 505 L HN 0.580 nan 8.230 nan 0.000 0.432 506 S N -0.520 114.888 115.700 -0.488 0.000 2.382 506 S HA -0.134 4.336 4.470 0.001 0.000 0.228 506 S C 2.064 176.752 174.600 0.148 0.000 1.027 506 S CA 0.903 58.904 58.200 -0.332 0.000 0.991 506 S CB -0.471 62.364 63.200 -0.608 0.000 0.823 506 S HN 0.463 nan 8.310 nan 0.000 0.469 507 A N 1.841 124.809 122.820 0.246 0.000 1.969 507 A HA 0.263 4.584 4.320 0.001 0.000 0.218 507 A C 2.244 179.878 177.584 0.083 0.000 1.169 507 A CA 1.021 53.179 52.037 0.201 0.000 0.635 507 A CB -0.781 18.230 19.000 0.018 0.000 0.810 507 A HN 0.541 nan 8.150 nan 0.000 0.445 508 L N -0.468 120.773 121.223 0.029 0.000 2.265 508 L HA -0.119 4.221 4.340 0.001 0.000 0.215 508 L C 2.144 179.027 176.870 0.022 0.000 1.117 508 L CA 0.551 55.397 54.840 0.011 0.000 0.782 508 L CB -0.287 41.761 42.059 -0.018 0.000 0.914 508 L HN 0.245 nan 8.230 nan 0.000 0.441 509 V N -0.663 119.269 119.914 0.030 0.000 2.788 509 V HA -0.165 3.956 4.120 0.001 0.000 0.251 509 V C 1.999 178.143 176.094 0.084 0.000 1.068 509 V CA 0.956 63.275 62.300 0.032 0.000 1.090 509 V CB 0.282 32.100 31.823 -0.009 0.000 0.710 509 V HN 0.301 nan 8.190 nan 0.000 0.467 510 L N -0.233 121.071 121.223 0.135 0.000 2.121 510 L HA 0.285 4.626 4.340 0.001 0.000 0.200 510 L C 1.064 178.010 176.870 0.126 0.000 1.077 510 L CA 1.595 56.530 54.840 0.158 0.000 0.766 510 L CB -0.002 42.174 42.059 0.194 0.000 0.931 510 L HN 0.138 nan 8.230 nan 0.000 0.452 511 I N 0.853 121.481 120.570 0.096 0.000 2.260 511 I HA 0.254 4.425 4.170 0.001 0.000 0.297 511 I C -0.219 175.934 176.117 0.059 0.000 1.143 511 I CA 0.380 61.736 61.300 0.094 0.000 1.271 511 I CB 0.050 38.098 38.000 0.079 0.000 1.461 511 I HN 0.127 nan 8.210 nan 0.000 0.530 512 T N 3.184 117.772 114.554 0.057 0.000 2.942 512 T HA 0.323 4.674 4.350 0.001 0.000 0.327 512 T C -0.698 174.012 174.700 0.018 0.000 1.360 512 T CA -0.349 61.767 62.100 0.028 0.000 1.055 512 T CB 0.945 69.827 68.868 0.023 0.000 1.261 512 T HN 0.529 nan 8.240 nan 0.000 0.485 513 D N 3.250 123.645 120.400 -0.007 0.000 2.487 513 D HA 0.394 5.035 4.640 0.001 0.000 0.243 513 D C 0.047 176.319 176.300 -0.047 0.000 1.154 513 D CA 0.124 54.109 54.000 -0.025 0.000 0.876 513 D CB 0.212 40.985 40.800 -0.046 0.000 1.161 513 D HN 0.376 nan 8.370 nan 0.000 0.478 514 R N 1.421 121.909 120.500 -0.019 0.000 2.422 514 R HA 0.217 4.558 4.340 0.001 0.000 0.307 514 R C -0.605 175.721 176.300 0.043 0.000 1.004 514 R CA -0.669 55.429 56.100 -0.003 0.000 0.882 514 R CB 0.690 31.014 30.300 0.040 0.000 1.164 514 R HN 0.734 nan 8.270 nan 0.000 0.489 515 H N 1.141 120.217 119.070 0.010 0.000 3.238 515 H HA -0.066 4.491 4.556 0.001 0.000 0.250 515 H C 1.110 176.439 175.328 0.001 0.000 0.826 515 H CA 1.438 57.488 56.048 0.003 0.000 1.409 515 H CB 0.206 29.967 29.762 -0.002 0.000 1.458 515 H HN 0.990 nan 8.280 nan 0.000 0.514 516 G N 1.508 110.389 108.800 0.135 0.000 2.237 516 G HA2 -0.130 3.830 3.960 0.001 0.000 0.153 516 G HA3 -0.130 3.830 3.960 0.001 0.000 0.153 516 G C -0.209 174.717 174.900 0.043 0.000 1.039 516 G CA -0.261 44.876 45.100 0.062 0.000 0.719 516 G HN 0.728 nan 8.290 nan 0.000 0.491 517 L N -1.016 120.232 121.223 0.043 0.000 2.295 517 L HA 1.022 5.362 4.340 0.001 0.000 0.285 517 L C 1.477 178.352 176.870 0.009 0.000 1.035 517 L CA 0.692 55.545 54.840 0.022 0.000 0.806 517 L CB -0.036 42.036 42.059 0.022 0.000 1.214 517 L HN 1.535 nan 8.230 nan 0.000 0.426 518 Q N 1.770 121.567 119.800 -0.004 0.000 1.906 518 Q HA -0.040 4.301 4.340 0.001 0.000 0.221 518 Q C 1.135 177.130 176.000 -0.009 0.000 1.021 518 Q CA 2.850 58.647 55.803 -0.011 0.000 0.880 518 Q CB -1.374 27.350 28.738 -0.023 0.000 0.966 518 Q HN 2.072 nan 8.270 nan 0.000 0.418 519 D N 0.697 121.087 120.400 -0.016 0.000 2.477 519 D HA 0.498 5.139 4.640 0.001 0.000 0.239 519 D C -2.183 174.112 176.300 -0.010 0.000 1.102 519 D CA -0.824 53.169 54.000 -0.013 0.000 0.901 519 D CB 0.862 41.651 40.800 -0.018 0.000 1.026 519 D HN 0.373 nan 8.370 nan 0.000 0.515 520 P HA 0.016 nan 4.420 nan 0.000 0.239 520 P C 2.041 179.342 177.300 0.001 0.000 1.184 520 P CA 1.022 64.124 63.100 0.003 0.000 0.760 520 P CB 0.296 32.003 31.700 0.011 0.000 0.884 521 R N 0.389 120.887 120.500 -0.002 0.000 2.073 521 R HA -0.041 4.300 4.340 0.001 0.000 0.229 521 R C 2.491 178.788 176.300 -0.005 0.000 1.120 521 R CA 2.027 58.126 56.100 -0.003 0.000 0.967 521 R CB -2.110 28.188 30.300 -0.004 0.000 0.862 521 R HN 0.294 nan 8.270 nan 0.000 0.436 522 R N 0.361 120.854 120.500 -0.011 0.000 2.070 522 R HA 0.030 4.371 4.340 0.001 0.000 0.232 522 R C 2.690 178.986 176.300 -0.008 0.000 1.138 522 R CA 1.740 57.831 56.100 -0.015 0.000 0.936 522 R CB -1.601 28.682 30.300 -0.028 0.000 0.839 522 R HN 0.357 nan 8.270 nan 0.000 0.429 523 V N 1.352 121.263 119.914 -0.005 0.000 2.231 523 V HA -0.340 3.781 4.120 0.001 0.000 0.248 523 V C 2.650 178.752 176.094 0.013 0.000 1.054 523 V CA 2.481 64.787 62.300 0.012 0.000 1.015 523 V CB -0.546 31.287 31.823 0.017 0.000 0.638 523 V HN 0.789 nan 8.190 nan 0.000 0.444 524 E N -0.383 119.821 120.200 0.007 0.000 2.130 524 E HA -0.320 4.030 4.350 0.001 0.000 0.196 524 E C 2.183 178.786 176.600 0.005 0.000 0.998 524 E CA 2.041 58.444 56.400 0.005 0.000 0.806 524 E CB -0.031 29.670 29.700 0.002 0.000 0.738 524 E HN 0.740 nan 8.360 nan 0.000 0.459 525 E N -0.203 119.999 120.200 0.003 0.000 2.028 525 E HA -0.159 4.192 4.350 0.001 0.000 0.190 525 E C 2.158 178.760 176.600 0.004 0.000 0.984 525 E CA 0.722 57.123 56.400 0.002 0.000 0.800 525 E CB -0.090 29.609 29.700 -0.001 0.000 0.758 525 E HN 0.168 nan 8.360 nan 0.000 0.448 526 L N 1.582 122.809 121.223 0.006 0.000 2.012 526 L HA -0.260 4.081 4.340 0.001 0.000 0.210 526 L C 2.397 179.274 176.870 0.011 0.000 1.073 526 L CA 2.066 56.912 54.840 0.010 0.000 0.748 526 L CB -0.835 41.236 42.059 0.020 0.000 0.891 526 L HN 0.228 nan 8.230 nan 0.000 0.431 527 Q N -0.614 119.195 119.800 0.015 0.000 2.082 527 Q HA -0.298 4.043 4.340 0.001 0.000 0.211 527 Q C 1.891 177.895 176.000 0.007 0.000 1.002 527 Q CA 2.510 58.321 55.803 0.012 0.000 0.868 527 Q CB -0.217 28.529 28.738 0.013 0.000 0.931 527 Q HN 0.632 nan 8.270 nan 0.000 0.414 528 N N -0.462 118.241 118.700 0.005 0.000 2.244 528 N HA -0.152 4.588 4.740 0.001 0.000 0.183 528 N C 2.093 177.606 175.510 0.004 0.000 1.016 528 N CA 1.551 54.603 53.050 0.004 0.000 0.866 528 N CB -0.463 38.026 38.487 0.003 0.000 0.980 528 N HN 0.383 nan 8.380 nan 0.000 0.430 529 R N 1.771 122.273 120.500 0.004 0.000 2.082 529 R HA -0.041 4.300 4.340 0.001 0.000 0.234 529 R C 2.340 178.643 176.300 0.004 0.000 1.136 529 R CA 1.529 57.632 56.100 0.004 0.000 0.935 529 R CB -1.711 28.591 30.300 0.002 0.000 0.842 529 R HN 0.248 nan 8.270 nan 0.000 0.430 530 I N 0.989 121.559 120.570 0.001 0.000 2.151 530 I HA -0.296 3.875 4.170 0.001 0.000 0.243 530 I C 3.082 179.200 176.117 0.002 0.000 1.080 530 I CA 1.624 62.923 61.300 -0.002 0.000 1.339 530 I CB -0.556 37.440 38.000 -0.007 0.000 1.039 530 I HN 0.490 nan 8.210 nan 0.000 0.409 531 A N 0.805 123.627 122.820 0.003 0.000 1.940 531 A HA -0.212 4.109 4.320 0.001 0.000 0.219 531 A C 2.475 180.065 177.584 0.011 0.000 1.176 531 A CA 2.399 54.439 52.037 0.005 0.000 0.631 531 A CB -0.728 18.274 19.000 0.003 0.000 0.814 531 A HN 0.543 nan 8.150 nan 0.000 0.446 532 S N -1.162 114.545 115.700 0.012 0.000 2.425 532 S HA -0.122 4.349 4.470 0.001 0.000 0.225 532 S C 1.852 176.468 174.600 0.027 0.000 1.024 532 S CA 0.814 59.023 58.200 0.016 0.000 0.951 532 S CB -1.034 62.174 63.200 0.013 0.000 0.796 532 S HN 0.611 nan 8.310 nan 0.000 0.498 533 C N 1.630 120.946 119.300 0.026 0.000 2.376 533 C HA -0.086 4.375 4.460 0.001 0.000 0.275 533 C C 2.599 177.633 174.990 0.073 0.000 1.200 533 C CA 1.239 60.281 59.018 0.040 0.000 1.756 533 C CB -1.405 26.347 27.740 0.020 0.000 2.050 533 C HN 0.605 nan 8.230 nan 0.000 0.460 534 L N 1.252 122.509 121.223 0.056 0.000 1.994 534 L HA -0.103 4.237 4.340 0.001 0.000 0.208 534 L C 2.499 179.417 176.870 0.079 0.000 1.071 534 L CA 1.974 56.863 54.840 0.082 0.000 0.745 534 L CB -0.927 41.154 42.059 0.036 0.000 0.892 534 L HN 0.254 nan 8.230 nan 0.000 0.431 535 K N -0.415 120.010 120.400 0.042 0.000 2.044 535 K HA -0.260 4.060 4.320 0.001 0.000 0.210 535 K C 2.018 178.630 176.600 0.021 0.000 1.049 535 K CA 2.300 58.601 56.287 0.024 0.000 0.927 535 K CB -0.121 32.388 32.500 0.014 0.000 0.713 535 K HN 0.522 nan 8.250 nan 0.000 0.443 536 E N -1.031 119.192 120.200 0.038 0.000 2.028 536 E HA -0.228 4.122 4.350 0.001 0.000 0.191 536 E C 2.025 178.647 176.600 0.036 0.000 0.988 536 E CA 1.501 57.921 56.400 0.034 0.000 0.799 536 E CB -0.240 29.486 29.700 0.043 0.000 0.755 536 E HN 0.447 nan 8.360 nan 0.000 0.447 537 H N 0.274 119.347 119.070 0.005 0.000 2.387 537 H HA -0.037 4.519 4.556 0.001 0.000 0.299 537 H C 1.705 177.038 175.328 0.009 0.000 1.099 537 H CA 1.667 57.720 56.048 0.009 0.000 1.315 537 H CB 0.051 29.820 29.762 0.011 0.000 1.380 537 H HN 0.072 nan 8.280 nan 0.000 0.513 538 M N -0.644 118.796 119.600 -0.267 0.000 2.541 538 M HA 0.189 4.669 4.480 0.001 0.000 0.252 538 M C 2.194 178.394 176.300 -0.166 0.000 1.125 538 M CA 0.664 55.792 55.300 -0.287 0.000 1.091 538 M CB 0.397 32.945 32.600 -0.086 0.000 1.420 538 M HN 0.492 nan 8.290 nan 0.000 0.486 539 A N 0.374 123.127 122.820 -0.111 0.000 1.911 539 A HA 0.213 4.534 4.320 0.001 0.000 0.212 539 A C 2.305 179.842 177.584 -0.078 0.000 1.189 539 A CA 1.209 53.204 52.037 -0.070 0.000 0.639 539 A CB -0.553 18.426 19.000 -0.035 0.000 0.839 539 A HN 0.407 nan 8.150 nan 0.000 0.449 540 A N -0.518 122.247 122.820 -0.092 0.000 2.024 540 A HA 0.234 4.555 4.320 0.001 0.000 0.220 540 A C 1.154 178.675 177.584 -0.104 0.000 1.164 540 A CA 1.536 53.527 52.037 -0.075 0.000 0.643 540 A CB -0.504 18.472 19.000 -0.040 0.000 0.806 540 A HN 0.325 nan 8.150 nan 0.000 0.451 550 C N 3.791 123.087 119.300 -0.008 0.000 2.393 550 C HA -0.104 4.356 4.460 0.001 0.000 0.276 550 C C 2.592 177.582 174.990 -0.001 0.000 1.215 550 C CA 1.413 60.427 59.018 -0.007 0.000 1.743 550 C CB -1.416 26.312 27.740 -0.020 0.000 2.044 550 C HN 0.877 nan 8.230 nan 0.000 0.464 551 L N 1.616 122.837 121.223 -0.003 0.000 2.079 551 L HA -0.115 4.226 4.340 0.001 0.000 0.210 551 L C 2.601 179.475 176.870 0.007 0.000 1.081 551 L CA 2.666 57.508 54.840 0.004 0.000 0.752 551 L CB -0.828 41.231 42.059 0.002 0.000 0.896 551 L HN 0.417 nan 8.230 nan 0.000 0.433 552 S N -1.151 114.553 115.700 0.005 0.000 2.461 552 S HA -0.095 4.375 4.470 0.001 0.000 0.228 552 S C 2.141 176.749 174.600 0.013 0.000 1.005 552 S CA 0.499 58.704 58.200 0.008 0.000 0.942 552 S CB -0.305 62.898 63.200 0.006 0.000 0.776 552 S HN 0.566 nan 8.310 nan 0.000 0.514 553 R N -0.087 120.421 120.500 0.012 0.000 2.073 553 R HA 0.059 4.400 4.340 0.001 0.000 0.229 553 R C 2.288 178.601 176.300 0.021 0.000 1.120 553 R CA 1.372 57.481 56.100 0.016 0.000 0.967 553 R CB -0.563 29.745 30.300 0.013 0.000 0.862 553 R HN 0.415 nan 8.270 nan 0.000 0.436 554 L N 1.264 122.499 121.223 0.019 0.000 2.017 554 L HA -0.143 4.198 4.340 0.001 0.000 0.208 554 L C 1.920 178.805 176.870 0.025 0.000 1.073 554 L CA 1.700 56.552 54.840 0.020 0.000 0.745 554 L CB -0.456 41.613 42.059 0.016 0.000 0.894 554 L HN 0.135 nan 8.230 nan 0.000 0.432 555 L N -0.525 120.709 121.223 0.019 0.000 2.127 555 L HA -0.129 4.211 4.340 0.001 0.000 0.211 555 L C 2.333 179.223 176.870 0.033 0.000 1.089 555 L CA 1.056 55.908 54.840 0.020 0.000 0.757 555 L CB -1.463 40.602 42.059 0.011 0.000 0.899 555 L HN 0.504 nan 8.230 nan 0.000 0.434 556 G N -0.481 108.340 108.800 0.035 0.000 2.708 556 G HA2 -0.143 3.818 3.960 0.001 0.000 0.210 556 G HA3 -0.143 3.818 3.960 0.001 0.000 0.210 556 G C 1.604 176.548 174.900 0.074 0.000 1.141 556 G CA 0.148 45.275 45.100 0.044 0.000 0.788 556 G HN 0.164 nan 8.290 nan 0.000 0.531 557 K N -0.126 120.333 120.400 0.100 0.000 2.323 557 K HA 0.255 4.576 4.320 0.001 0.000 0.197 557 K C 2.238 178.981 176.600 0.238 0.000 1.043 557 K CA -0.042 56.366 56.287 0.202 0.000 0.997 557 K CB 0.016 32.633 32.500 0.193 0.000 0.807 557 K HN 0.350 nan 8.250 nan 0.000 0.497 558 L N 1.086 122.382 121.223 0.122 0.000 2.201 558 L HA -0.083 4.257 4.340 0.001 0.000 0.212 558 L C -0.803 176.070 176.870 0.006 0.000 1.105 558 L CA 0.865 55.740 54.840 0.059 0.000 0.775 558 L CB -1.252 40.825 42.059 0.030 0.000 0.913 558 L HN 0.042 nan 8.230 nan 0.000 0.440 559 P HA -0.144 nan 4.420 nan 0.000 0.215 559 P C 1.319 178.601 177.300 -0.029 0.000 1.157 559 P CA 1.123 64.222 63.100 -0.002 0.000 0.859 559 P CB 0.131 31.841 31.700 0.017 0.000 0.786 560 E N -0.568 119.627 120.200 -0.009 0.000 2.070 560 E HA -0.221 4.130 4.350 0.001 0.000 0.197 560 E C 1.891 178.270 176.600 -0.368 0.000 1.004 560 E CA 1.059 57.409 56.400 -0.083 0.000 0.805 560 E CB -0.801 28.968 29.700 0.115 0.000 0.744 560 E HN 0.074 nan 8.360 nan 0.000 0.451 561 L N 1.029 121.949 121.223 -0.505 0.000 2.079 561 L HA -0.176 4.165 4.340 0.001 0.000 0.210 561 L C 2.217 178.934 176.870 -0.255 0.000 1.081 561 L CA 1.696 56.164 54.840 -0.619 0.000 0.752 561 L CB -0.270 41.580 42.059 -0.349 0.000 0.896 561 L HN -0.092 nan 8.230 nan 0.000 0.433 562 R N -0.506 119.910 120.500 -0.141 0.000 2.066 562 R HA -0.095 4.246 4.340 0.001 0.000 0.232 562 R C 2.211 178.478 176.300 -0.054 0.000 1.131 562 R CA 2.114 58.173 56.100 -0.068 0.000 0.955 562 R CB -1.204 29.071 30.300 -0.043 0.000 0.851 562 R HN 0.444 nan 8.270 nan 0.000 0.432 563 T N 1.472 115.991 114.554 -0.058 0.000 2.699 563 T HA -0.156 4.195 4.350 0.001 0.000 0.268 563 T C 1.477 176.169 174.700 -0.012 0.000 1.036 563 T CA 1.367 63.447 62.100 -0.033 0.000 1.147 563 T CB -0.237 68.617 68.868 -0.023 0.000 0.862 563 T HN 0.019 nan 8.240 nan 0.000 0.446 564 L N 0.853 122.066 121.223 -0.016 0.000 2.046 564 L HA -0.064 4.276 4.340 0.001 0.000 0.208 564 L C 2.786 179.760 176.870 0.172 0.000 1.077 564 L CA 1.199 56.125 54.840 0.143 0.000 0.747 564 L CB -1.405 40.698 42.059 0.074 0.000 0.896 564 L HN 0.424 nan 8.230 nan 0.000 0.432 565 C N -1.614 117.728 119.300 0.071 0.000 2.446 565 C HA -0.126 4.334 4.460 0.001 0.000 0.277 565 C C 2.705 177.652 174.990 -0.071 0.000 1.275 565 C CA 1.049 60.095 59.018 0.046 0.000 1.727 565 C CB -1.187 26.577 27.740 0.039 0.000 2.010 565 C HN 0.533 nan 8.230 nan 0.000 0.486 566 T N 1.621 116.133 114.554 -0.070 0.000 2.652 566 T HA -0.234 4.117 4.350 0.001 0.000 0.267 566 T C 1.811 176.406 174.700 -0.174 0.000 1.039 566 T CA 1.786 63.829 62.100 -0.095 0.000 1.153 566 T CB -0.466 68.365 68.868 -0.061 0.000 0.863 566 T HN 0.695 nan 8.240 nan 0.000 0.428 567 Q N 0.556 120.231 119.800 -0.209 0.000 2.181 567 Q HA -0.047 4.294 4.340 0.001 0.000 0.205 567 Q C 2.658 178.198 176.000 -0.767 0.000 0.980 567 Q CA 1.381 56.981 55.803 -0.338 0.000 0.862 567 Q CB -0.518 28.092 28.738 -0.213 0.000 0.905 567 Q HN 0.592 nan 8.270 nan 0.000 0.429 568 G N 1.230 109.371 108.800 -1.098 0.000 2.403 568 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 568 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 568 G C 1.422 175.927 174.900 -0.659 0.000 1.154 568 G CA 0.203 44.321 45.100 -1.636 0.000 0.784 568 G HN 0.167 nan 8.290 nan 0.000 0.538 569 L N 0.023 121.056 121.223 -0.316 0.000 2.191 569 L HA -0.099 4.241 4.340 0.001 0.000 0.212 569 L C 3.113 179.962 176.870 -0.035 0.000 1.103 569 L CA 0.949 55.737 54.840 -0.087 0.000 0.769 569 L CB -0.259 41.784 42.059 -0.026 0.000 0.908 569 L HN 0.288 nan 8.230 nan 0.000 0.438 570 Q N -0.907 118.823 119.800 -0.117 0.000 2.083 570 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 570 Q C 2.334 178.326 176.000 -0.013 0.000 0.969 570 Q CA 0.686 56.472 55.803 -0.028 0.000 0.838 570 Q CB -0.069 28.628 28.738 -0.068 0.000 0.900 570 Q HN 0.269 nan 8.270 nan 0.000 0.436 571 R N 1.099 121.508 120.500 -0.152 0.000 2.081 571 R HA -0.059 4.281 4.340 0.001 0.000 0.235 571 R C 2.046 178.300 176.300 -0.076 0.000 1.131 571 R CA 1.134 57.154 56.100 -0.135 0.000 0.960 571 R CB -0.479 29.700 30.300 -0.201 0.000 0.856 571 R HN 0.312 nan 8.270 nan 0.000 0.436 572 I N -0.225 120.331 120.570 -0.024 0.000 2.394 572 I HA -0.256 3.915 4.170 0.001 0.000 0.251 572 I C 2.122 178.279 176.117 0.067 0.000 1.136 572 I CA 0.792 62.160 61.300 0.114 0.000 1.425 572 I CB -0.314 37.794 38.000 0.180 0.000 1.079 572 I HN 0.022 nan 8.210 nan 0.000 0.425 573 F N 0.874 120.773 119.950 -0.084 0.000 2.113 573 F HA -0.272 4.256 4.527 0.001 0.000 0.297 573 F C 2.652 178.376 175.800 -0.126 0.000 1.103 573 F CA 1.382 59.293 58.000 -0.147 0.000 1.248 573 F CB -0.623 38.351 39.000 -0.045 0.000 0.999 573 F HN 0.165 nan 8.300 nan 0.000 0.475 574 C N 0.586 119.852 119.300 -0.057 0.000 2.413 574 C HA -0.152 4.309 4.460 0.001 0.000 0.277 574 C C 2.717 177.601 174.990 -0.176 0.000 1.265 574 C CA 1.309 60.245 59.018 -0.136 0.000 1.752 574 C CB -1.505 26.207 27.740 -0.047 0.000 1.998 574 C HN 0.536 nan 8.230 nan 0.000 0.489 575 L N 0.609 121.756 121.223 -0.126 0.000 2.131 575 L HA -0.045 4.296 4.340 0.001 0.000 0.206 575 L C 2.652 179.477 176.870 -0.076 0.000 1.087 575 L CA 1.688 56.475 54.840 -0.089 0.000 0.767 575 L CB -0.801 41.232 42.059 -0.043 0.000 0.917 575 L HN 0.337 nan 8.230 nan 0.000 0.441 576 K N 0.949 121.270 120.400 -0.132 0.000 2.113 576 K HA -0.196 4.124 4.320 0.001 0.000 0.208 576 K C 1.982 178.410 176.600 -0.287 0.000 1.047 576 K CA 1.509 57.661 56.287 -0.224 0.000 0.928 576 K CB -0.080 32.151 32.500 -0.448 0.000 0.716 576 K HN 0.259 nan 8.250 nan 0.000 0.446 577 L N 0.316 121.309 121.223 -0.383 0.000 2.209 577 L HA -0.047 4.293 4.340 0.001 0.000 0.207 577 L C 2.197 178.956 176.870 -0.186 0.000 1.094 577 L CA 0.841 55.481 54.840 -0.334 0.000 0.790 577 L CB -0.286 41.508 42.059 -0.442 0.000 0.932 577 L HN 0.260 nan 8.230 nan 0.000 0.447 578 E N -0.105 120.007 120.200 -0.146 0.000 2.077 578 E HA -0.248 4.102 4.350 0.001 0.000 0.193 578 E C 0.202 176.759 176.600 -0.071 0.000 0.989 578 E CA 0.868 57.213 56.400 -0.093 0.000 0.800 578 E CB -0.084 29.567 29.700 -0.081 0.000 0.746 578 E HN 0.254 nan 8.360 nan 0.000 0.452 579 D N -0.589 119.772 120.400 -0.064 0.000 2.927 579 D HA -0.188 4.453 4.640 0.001 0.000 0.236 579 D C 0.176 176.469 176.300 -0.012 0.000 1.163 579 D CA 0.269 54.251 54.000 -0.029 0.000 0.801 579 D CB -0.952 39.819 40.800 -0.048 0.000 0.975 579 D HN 0.168 nan 8.370 nan 0.000 0.413 580 L N -0.365 120.855 121.223 -0.004 0.000 2.298 580 L HA 0.149 4.489 4.340 0.001 0.000 0.209 580 L C 1.289 178.169 176.870 0.017 0.000 1.084 580 L CA 0.624 55.460 54.840 -0.008 0.000 0.816 580 L CB 0.161 42.201 42.059 -0.031 0.000 0.967 580 L HN 0.314 nan 8.230 nan 0.000 0.460 581 V N -3.804 116.146 119.914 0.060 0.000 3.007 581 V HA 0.583 4.704 4.120 0.001 0.000 0.311 581 V C -2.757 173.426 176.094 0.148 0.000 1.120 581 V CA -2.183 60.175 62.300 0.096 0.000 0.980 581 V CB 1.797 33.686 31.823 0.110 0.000 1.033 581 V HN -0.146 nan 8.190 nan 0.000 0.429 582 P HA 0.326 nan 4.420 nan 0.000 0.267 582 P C -2.719 174.576 177.300 -0.008 0.000 1.209 582 P CA -0.718 62.401 63.100 0.032 0.000 0.763 582 P CB -0.274 31.426 31.700 0.000 0.000 0.816 583 P HA 0.148 nan 4.420 nan 0.000 0.269 583 P C -2.158 174.893 177.300 -0.415 0.000 1.215 583 P CA -1.018 61.717 63.100 -0.608 0.000 0.780 583 P CB -0.909 30.504 31.700 -0.479 0.000 0.898 584 P HA 0.153 nan 4.420 nan 0.000 0.277 584 P C -1.947 175.202 177.300 -0.251 0.000 1.240 584 P CA -1.749 61.172 63.100 -0.299 0.000 0.798 584 P CB -0.096 31.427 31.700 -0.295 0.000 0.979 585 P HA -0.182 nan 4.420 nan 0.000 0.218 585 P C 1.564 178.779 177.300 -0.142 0.000 1.146 585 P CA 0.954 63.976 63.100 -0.129 0.000 0.820 585 P CB -0.040 31.600 31.700 -0.100 0.000 0.778 586 I N -0.330 120.115 120.570 -0.209 0.000 2.252 586 I HA -0.174 3.997 4.170 0.001 0.000 0.245 586 I C 2.280 178.302 176.117 -0.159 0.000 1.102 586 I CA 1.159 62.309 61.300 -0.250 0.000 1.385 586 I CB -0.761 36.945 38.000 -0.491 0.000 1.064 586 I HN -0.269 nan 8.210 nan 0.000 0.414 587 V N 1.117 120.921 119.914 -0.183 0.000 2.282 587 V HA -0.335 3.786 4.120 0.001 0.000 0.249 587 V C 2.199 178.305 176.094 0.020 0.000 1.057 587 V CA 2.296 64.532 62.300 -0.106 0.000 1.032 587 V CB -0.957 30.695 31.823 -0.285 0.000 0.645 587 V HN 0.437 nan 8.190 nan 0.000 0.447 588 D N -0.138 120.258 120.400 -0.006 0.000 2.097 588 D HA -0.138 4.503 4.640 0.001 0.000 0.195 588 D C 2.236 178.614 176.300 0.130 0.000 0.989 588 D CA 1.213 55.276 54.000 0.105 0.000 0.827 588 D CB -0.252 40.570 40.800 0.037 0.000 0.966 588 D HN 0.441 nan 8.370 nan 0.000 0.456 589 K N 0.184 120.608 120.400 0.041 0.000 2.026 589 K HA -0.110 4.211 4.320 0.001 0.000 0.208 589 K C 2.236 178.868 176.600 0.054 0.000 1.048 589 K CA 0.531 56.834 56.287 0.026 0.000 0.929 589 K CB -0.222 32.270 32.500 -0.012 0.000 0.713 589 K HN 0.040 nan 8.250 nan 0.000 0.439 590 I N 0.789 121.407 120.570 0.080 0.000 2.264 590 I HA -0.265 3.906 4.170 0.001 0.000 0.248 590 I C 2.107 178.313 176.117 0.149 0.000 1.111 590 I CA 1.220 62.597 61.300 0.127 0.000 1.382 590 I CB -0.313 37.794 38.000 0.178 0.000 1.060 590 I HN 0.082 nan 8.210 nan 0.000 0.418 591 F N -0.189 119.784 119.950 0.039 0.000 2.234 591 F HA -0.116 4.412 4.527 0.001 0.000 0.296 591 F C 2.393 178.215 175.800 0.037 0.000 1.089 591 F CA 1.347 59.379 58.000 0.053 0.000 1.343 591 F CB -0.289 38.766 39.000 0.091 0.000 1.040 591 F HN -0.074 nan 8.300 nan 0.000 0.498 592 M N 0.188 119.692 119.600 -0.160 0.000 2.202 592 M HA -0.224 4.257 4.480 0.001 0.000 0.262 592 M C 1.203 177.390 176.300 -0.187 0.000 1.063 592 M CA 1.544 56.710 55.300 -0.223 0.000 1.097 592 M CB -0.709 31.853 32.600 -0.064 0.000 1.382 592 M HN 0.088 nan 8.290 nan 0.000 0.413 593 D N 0.297 120.634 120.400 -0.104 0.000 2.392 593 D HA -0.019 4.622 4.640 0.001 0.000 0.228 593 D C 0.648 176.893 176.300 -0.091 0.000 1.003 593 D CA 0.582 54.545 54.000 -0.062 0.000 0.917 593 D CB 0.058 40.857 40.800 -0.001 0.000 0.890 593 D HN 0.294 nan 8.370 nan 0.000 0.532 594 T N 0.000 114.445 114.554 -0.181 0.000 3.816 594 T HA 0.000 4.351 4.350 0.001 0.000 0.228 594 T CA 0.000 61.991 62.100 -0.182 0.000 1.349 594 T CB 0.000 68.725 68.868 -0.238 0.000 0.612 594 T HN 0.000 nan 8.240 nan 0.000 0.658