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 3lw9_1_B DATA FIRST_RESID 359 DATA SEQUENCE TVPLILLVPK SRREDLEKAQ LAERXRSQFF IDYGVRLPEV LLRDGEGLDD DATA SEQUENCE NSIVLLINEI RVEQFTVYFD LXRVVNYSDE VVSFGINPTI HQQGSSQYFW DATA SEQUENCE VTHEEGEKLR EXGYVLRNAL DELYHCLAVT LARNVNEYFG IQETKHXLDQ DATA SEQUENCE LEAKFPDLLK EVLRHAT 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 359 T HA 0.000 nan 4.350 nan 0.000 0.228 359 T C 0.000 174.718 174.700 0.030 0.000 1.109 359 T CA 0.000 62.135 62.100 0.058 0.000 1.349 359 T CB 0.000 68.888 68.868 0.033 0.000 0.612 360 V N 5.009 124.932 119.914 0.015 0.000 2.455 360 V HA 0.313 4.435 4.120 0.003 0.000 0.273 360 V C -1.690 174.367 176.094 -0.062 0.000 1.045 360 V CA -1.498 60.786 62.300 -0.027 0.000 0.976 360 V CB 0.779 32.563 31.823 -0.064 0.000 0.993 360 V HN 0.663 nan 8.190 nan 0.000 0.475 361 P HA 0.200 nan 4.420 nan 0.000 0.237 361 P C -0.533 176.730 177.300 -0.061 0.000 1.788 361 P CA 0.036 63.108 63.100 -0.047 0.000 1.061 361 P CB 0.358 32.040 31.700 -0.030 0.000 1.967 362 L N 3.722 124.891 121.223 -0.090 0.000 2.309 362 L HA 0.527 4.869 4.340 0.003 0.000 0.282 362 L C -0.652 176.178 176.870 -0.067 0.000 1.036 362 L CA -0.780 54.002 54.840 -0.096 0.000 0.806 362 L CB 0.849 42.804 42.059 -0.172 0.000 1.220 362 L HN 0.040 nan 8.230 nan 0.000 0.429 363 I N 5.930 126.472 120.570 -0.047 0.000 2.582 363 I HA 0.333 4.504 4.170 0.003 0.000 0.292 363 I C -0.619 175.489 176.117 -0.014 0.000 1.066 363 I CA -0.479 60.804 61.300 -0.029 0.000 1.053 363 I CB 2.072 40.055 38.000 -0.028 0.000 1.241 363 I HN 0.580 nan 8.210 nan 0.000 0.421 364 L N 6.071 127.298 121.223 0.007 0.000 2.265 364 L HA 0.457 4.799 4.340 0.003 0.000 0.289 364 L C -0.171 176.710 176.870 0.017 0.000 1.033 364 L CA -0.603 54.256 54.840 0.031 0.000 0.814 364 L CB 1.109 43.215 42.059 0.078 0.000 1.203 364 L HN 0.302 nan 8.230 nan 0.000 0.423 365 L N 5.142 126.366 121.223 0.001 0.000 2.361 365 L HA 0.352 4.693 4.340 0.003 0.000 0.278 365 L C 0.168 177.048 176.870 0.018 0.000 1.113 365 L CA -0.386 54.451 54.840 -0.005 0.000 0.849 365 L CB 0.926 42.970 42.059 -0.025 0.000 1.155 365 L HN 0.444 nan 8.230 nan 0.000 0.452 366 V N 2.175 122.097 119.914 0.014 0.000 2.960 366 V HA 0.686 4.807 4.120 0.003 0.000 0.315 366 V C -2.644 173.442 176.094 -0.013 0.000 1.087 366 V CA -2.728 59.586 62.300 0.023 0.000 0.982 366 V CB 1.850 33.675 31.823 0.003 0.000 1.039 366 V HN 0.452 nan 8.190 nan 0.000 0.437 367 P HA 0.234 nan 4.420 nan 0.000 0.271 367 P C 0.442 177.700 177.300 -0.071 0.000 1.216 367 P CA -0.220 62.856 63.100 -0.040 0.000 0.776 367 P CB 0.736 32.418 31.700 -0.030 0.000 0.881 368 K N 2.300 122.669 120.400 -0.052 0.000 2.074 368 K HA -0.176 4.146 4.320 0.003 0.000 0.209 368 K C 1.701 178.261 176.600 -0.067 0.000 1.048 368 K CA 2.285 58.541 56.287 -0.052 0.000 0.926 368 K CB -0.401 32.077 32.500 -0.037 0.000 0.713 368 K HN 0.544 nan 8.250 nan 0.000 0.444 369 S N 0.121 115.781 115.700 -0.067 0.000 2.469 369 S HA -0.051 4.420 4.470 0.003 0.000 0.238 369 S C 1.639 176.171 174.600 -0.114 0.000 0.998 369 S CA 0.548 58.705 58.200 -0.072 0.000 0.957 369 S CB -0.059 63.109 63.200 -0.053 0.000 0.764 369 S HN 0.263 nan 8.310 nan 0.000 0.514 370 R N 0.351 120.746 120.500 -0.175 0.000 2.307 370 R HA 0.336 4.677 4.340 0.003 0.000 0.200 370 R C 2.186 178.342 176.300 -0.240 0.000 0.893 370 R CA 0.382 56.307 56.100 -0.293 0.000 1.042 370 R CB -0.515 29.431 30.300 -0.590 0.000 1.059 370 R HN 0.433 nan 8.270 nan 0.000 0.530 371 R N 2.062 122.466 120.500 -0.159 0.000 2.083 371 R HA -0.150 4.192 4.340 0.003 0.000 0.237 371 R C 1.894 178.139 176.300 -0.090 0.000 1.137 371 R CA 2.088 58.120 56.100 -0.113 0.000 0.951 371 R CB -0.284 29.971 30.300 -0.074 0.000 0.851 371 R HN 0.257 nan 8.270 nan 0.000 0.434 372 E N -0.402 119.751 120.200 -0.079 0.000 2.077 372 E HA -0.201 4.151 4.350 0.003 0.000 0.193 372 E C 1.156 177.721 176.600 -0.059 0.000 0.989 372 E CA 1.672 58.038 56.400 -0.057 0.000 0.800 372 E CB -0.065 29.607 29.700 -0.047 0.000 0.746 372 E HN 0.409 nan 8.360 nan 0.000 0.452 373 D N 0.247 120.598 120.400 -0.081 0.000 2.144 373 D HA -0.131 4.511 4.640 0.003 0.000 0.200 373 D C 2.053 178.316 176.300 -0.062 0.000 0.978 373 D CA 0.711 54.669 54.000 -0.071 0.000 0.833 373 D CB -0.083 40.664 40.800 -0.089 0.000 0.961 373 D HN 0.279 nan 8.370 nan 0.000 0.470 374 L N 0.737 121.904 121.223 -0.095 0.000 2.141 374 L HA -0.110 4.232 4.340 0.003 0.000 0.209 374 L C 2.282 179.142 176.870 -0.017 0.000 1.094 374 L CA 0.986 55.792 54.840 -0.057 0.000 0.763 374 L CB -0.246 41.761 42.059 -0.087 0.000 0.908 374 L HN -0.007 nan 8.230 nan 0.000 0.437 375 E N 0.198 120.383 120.200 -0.026 0.000 2.072 375 E HA -0.184 4.167 4.350 0.003 0.000 0.190 375 E C 2.142 178.739 176.600 -0.005 0.000 0.982 375 E CA 0.798 57.191 56.400 -0.012 0.000 0.803 375 E CB 0.057 29.747 29.700 -0.018 0.000 0.755 375 E HN 0.389 nan 8.360 nan 0.000 0.453 376 K N 0.667 121.060 120.400 -0.011 0.000 2.103 376 K HA -0.116 4.205 4.320 0.003 0.000 0.207 376 K C 1.945 178.550 176.600 0.007 0.000 1.048 376 K CA 1.221 57.506 56.287 -0.004 0.000 0.930 376 K CB -0.090 32.405 32.500 -0.008 0.000 0.716 376 K HN 0.025 nan 8.250 nan 0.000 0.444 377 A N 0.636 123.464 122.820 0.013 0.000 2.235 377 A HA -0.072 4.249 4.320 0.003 0.000 0.208 377 A C 0.103 177.708 177.584 0.035 0.000 1.172 377 A CA 0.310 52.366 52.037 0.031 0.000 0.786 377 A CB -0.202 18.828 19.000 0.050 0.000 0.804 377 A HN 0.394 nan 8.150 nan 0.000 0.479 378 Q N -2.272 117.543 119.800 0.025 0.000 2.478 378 Q HA -0.239 4.103 4.340 0.003 0.000 0.286 378 Q C 0.790 176.814 176.000 0.040 0.000 1.299 378 Q CA 0.504 56.322 55.803 0.026 0.000 0.826 378 Q CB -2.018 26.734 28.738 0.022 0.000 1.199 378 Q HN 0.625 nan 8.270 nan 0.000 0.451 379 L N -0.227 121.026 121.223 0.050 0.000 2.012 379 L HA -0.184 4.158 4.340 0.003 0.000 0.210 379 L C 2.213 179.127 176.870 0.074 0.000 1.073 379 L CA 2.739 57.624 54.840 0.075 0.000 0.748 379 L CB -0.697 41.416 42.059 0.090 0.000 0.891 379 L HN 0.414 nan 8.230 nan 0.000 0.431 380 A N -0.821 122.032 122.820 0.055 0.000 1.908 380 A HA -0.234 4.087 4.320 0.003 0.000 0.218 380 A C 2.091 179.705 177.584 0.051 0.000 1.181 380 A CA 1.919 53.986 52.037 0.050 0.000 0.627 380 A CB -0.677 18.340 19.000 0.028 0.000 0.818 380 A HN 0.580 nan 8.150 nan 0.000 0.445 381 E N 0.114 120.337 120.200 0.039 0.000 2.072 381 E HA -0.044 4.307 4.350 0.003 0.000 0.191 381 E C 1.269 177.894 176.600 0.042 0.000 0.985 381 E CA 0.610 57.031 56.400 0.034 0.000 0.801 381 E CB -0.159 29.554 29.700 0.021 0.000 0.750 381 E HN 0.600 nan 8.360 nan 0.000 0.452 385 S N 1.430 117.223 115.700 0.155 0.000 2.348 385 S HA -0.143 4.329 4.470 0.003 0.000 0.221 385 S C 1.641 176.343 174.600 0.169 0.000 1.033 385 S CA 1.141 59.427 58.200 0.142 0.000 1.010 385 S CB -0.113 63.123 63.200 0.061 0.000 0.891 385 S HN 0.218 nan 8.310 nan 0.000 0.442 386 Q N 0.016 119.859 119.800 0.071 0.000 2.084 386 Q HA 0.003 4.345 4.340 0.003 0.000 0.202 386 Q C 1.910 178.028 176.000 0.195 0.000 0.978 386 Q CA 1.091 56.876 55.803 -0.031 0.000 0.844 386 Q CB -0.508 27.926 28.738 -0.507 0.000 0.898 386 Q HN 0.580 nan 8.270 nan 0.000 0.426 387 F N 0.212 120.336 119.950 0.291 0.000 2.134 387 F HA -0.224 4.305 4.527 0.003 0.000 0.299 387 F C 2.076 178.084 175.800 0.347 0.000 1.097 387 F CA 1.094 59.379 58.000 0.474 0.000 1.264 387 F CB -0.262 39.016 39.000 0.462 0.000 1.001 387 F HN 0.050 nan 8.300 nan 0.000 0.479 388 F N 0.237 120.418 119.950 0.384 0.000 2.102 388 F HA -0.198 4.330 4.527 0.003 0.000 0.298 388 F C 1.959 177.807 175.800 0.081 0.000 1.105 388 F CA 1.453 59.592 58.000 0.231 0.000 1.239 388 F CB -0.560 38.545 39.000 0.176 0.000 0.991 388 F HN -0.094 nan 8.300 nan 0.000 0.474 389 I N 0.929 121.565 120.570 0.111 0.000 2.208 389 I HA -0.294 3.877 4.170 0.003 0.000 0.245 389 I C 2.032 178.018 176.117 -0.218 0.000 1.097 389 I CA 1.528 62.801 61.300 -0.044 0.000 1.363 389 I CB -0.992 37.014 38.000 0.009 0.000 1.051 389 I HN 0.124 nan 8.210 nan 0.000 0.413 390 D N -1.042 119.185 120.400 -0.288 0.000 2.123 390 D HA -0.150 4.492 4.640 0.003 0.000 0.200 390 D C 1.838 177.667 176.300 -0.784 0.000 0.976 390 D CA 1.640 55.283 54.000 -0.594 0.000 0.831 390 D CB -0.146 40.148 40.800 -0.843 0.000 0.974 390 D HN 0.393 nan 8.370 nan 0.000 0.469 391 Y N -1.217 118.863 120.300 -0.365 0.000 2.426 391 Y HA 0.352 4.904 4.550 0.003 0.000 0.249 391 Y C 1.700 177.424 175.900 -0.293 0.000 1.103 391 Y CA 0.142 58.023 58.100 -0.365 0.000 1.256 391 Y CB 0.660 38.764 38.460 -0.593 0.000 1.208 391 Y HN 0.003 nan 8.280 nan 0.000 0.519 392 G N 1.192 109.801 108.800 -0.319 0.000 2.153 392 G HA2 -0.208 3.754 3.960 0.003 0.000 0.252 392 G HA3 -0.208 3.754 3.960 0.003 0.000 0.252 392 G C -0.150 174.613 174.900 -0.228 0.000 0.994 392 G CA 0.412 45.198 45.100 -0.524 0.000 0.698 392 G HN 0.584 nan 8.290 nan 0.000 0.521 393 V N -3.934 116.017 119.914 0.062 0.000 2.925 393 V HA 0.850 4.971 4.120 0.003 0.000 0.311 393 V C 0.235 176.657 176.094 0.546 0.000 1.104 393 V CA -1.870 60.616 62.300 0.310 0.000 0.954 393 V CB 1.617 33.594 31.823 0.258 0.000 1.022 393 V HN 0.339 nan 8.190 nan 0.000 0.427 394 R N 2.347 123.110 120.500 0.438 0.000 2.531 394 R HA 0.688 5.030 4.340 0.003 0.000 0.273 394 R C -0.703 175.693 176.300 0.161 0.000 1.070 394 R CA -0.472 55.827 56.100 0.332 0.000 1.112 394 R CB 1.042 31.448 30.300 0.177 0.000 1.049 394 R HN 0.713 nan 8.270 nan 0.000 0.508 395 L N 2.957 124.219 121.223 0.064 0.000 2.334 395 L HA 0.499 4.841 4.340 0.003 0.000 0.272 395 L C -2.055 174.797 176.870 -0.030 0.000 1.020 395 L CA -2.429 52.357 54.840 -0.090 0.000 0.812 395 L CB 1.477 43.412 42.059 -0.207 0.000 1.264 395 L HN 0.348 nan 8.230 nan 0.000 0.439 396 P HA 0.048 nan 4.420 nan 0.000 0.272 396 P C 0.244 177.533 177.300 -0.018 0.000 1.240 396 P CA -0.370 62.716 63.100 -0.024 0.000 0.791 396 P CB 0.776 32.458 31.700 -0.030 0.000 0.978 397 E N 0.181 120.373 120.200 -0.012 0.000 2.072 397 E HA -0.046 4.305 4.350 0.003 0.000 0.191 397 E C -0.145 176.450 176.600 -0.009 0.000 0.985 397 E CA 0.768 57.163 56.400 -0.009 0.000 0.801 397 E CB 0.110 29.805 29.700 -0.009 0.000 0.750 397 E HN 0.103 nan 8.360 nan 0.000 0.452 398 V N 2.624 122.531 119.914 -0.012 0.000 2.353 398 V HA 0.016 4.138 4.120 0.003 0.000 0.264 398 V C 0.578 176.663 176.094 -0.015 0.000 1.049 398 V CA 0.027 62.320 62.300 -0.012 0.000 0.896 398 V CB 1.218 33.034 31.823 -0.012 0.000 1.025 398 V HN 0.279 nan 8.190 nan 0.000 0.475 399 L N 5.616 126.833 121.223 -0.010 0.000 2.653 399 L HA 0.469 4.810 4.340 0.003 0.000 0.230 399 L C 0.425 177.294 176.870 -0.002 0.000 1.055 399 L CA 1.185 56.018 54.840 -0.011 0.000 0.880 399 L CB 0.453 42.509 42.059 -0.005 0.000 1.195 399 L HN 0.397 nan 8.230 nan 0.000 0.492 400 L N 0.604 121.828 121.223 0.002 0.000 2.325 400 L HA 0.487 4.828 4.340 0.003 0.000 0.279 400 L C -0.161 176.706 176.870 -0.006 0.000 1.054 400 L CA -0.361 54.481 54.840 0.004 0.000 0.804 400 L CB 1.487 43.550 42.059 0.005 0.000 1.200 400 L HN 0.016 nan 8.230 nan 0.000 0.436 401 R N 0.980 121.476 120.500 -0.008 0.000 2.604 401 R HA 0.273 4.615 4.340 0.003 0.000 0.281 401 R C -1.497 174.793 176.300 -0.016 0.000 1.020 401 R CA -0.816 55.275 56.100 -0.014 0.000 0.899 401 R CB 1.921 32.211 30.300 -0.016 0.000 1.205 401 R HN 0.546 nan 8.270 nan 0.000 0.450 402 D N 1.750 122.138 120.400 -0.021 0.000 2.458 402 D HA 0.126 4.768 4.640 0.003 0.000 0.243 402 D C -0.016 176.271 176.300 -0.022 0.000 1.146 402 D CA 0.710 54.695 54.000 -0.024 0.000 0.877 402 D CB 1.368 42.152 40.800 -0.026 0.000 1.176 402 D HN 0.646 nan 8.370 nan 0.000 0.461 403 G N 2.236 111.023 108.800 -0.021 0.000 2.356 403 G HA2 0.224 4.185 3.960 0.003 0.000 0.312 403 G HA3 0.224 4.185 3.960 0.003 0.000 0.312 403 G C 0.226 175.112 174.900 -0.022 0.000 1.096 403 G CA -0.669 44.417 45.100 -0.022 0.000 0.950 403 G HN 0.381 nan 8.290 nan 0.000 0.428 404 E N 2.251 122.438 120.200 -0.022 0.000 2.585 404 E HA 0.137 4.489 4.350 0.003 0.000 0.252 404 E C 1.097 177.685 176.600 -0.021 0.000 0.981 404 E CA 0.523 56.910 56.400 -0.020 0.000 0.943 404 E CB 0.418 30.107 29.700 -0.019 0.000 0.923 404 E HN 1.340 nan 8.360 nan 0.000 0.486 405 G N 3.448 112.237 108.800 -0.019 0.000 2.189 405 G HA2 -0.309 3.653 3.960 0.003 0.000 0.267 405 G HA3 -0.309 3.653 3.960 0.003 0.000 0.267 405 G C 0.357 175.245 174.900 -0.020 0.000 0.975 405 G CA 0.332 45.421 45.100 -0.018 0.000 0.644 405 G HN 0.553 nan 8.290 nan 0.000 0.537 406 L N 1.384 122.594 121.223 -0.021 0.000 2.455 406 L HA 0.195 4.536 4.340 0.003 0.000 0.272 406 L C 0.543 177.401 176.870 -0.019 0.000 1.174 406 L CA -0.510 54.316 54.840 -0.022 0.000 0.869 406 L CB 0.273 42.321 42.059 -0.018 0.000 1.130 406 L HN 0.142 nan 8.230 nan 0.000 0.474 407 D N 1.923 122.308 120.400 -0.024 0.000 2.354 407 D HA -0.101 4.541 4.640 0.003 0.000 0.238 407 D C 0.811 177.104 176.300 -0.012 0.000 1.250 407 D CA -0.115 53.872 54.000 -0.023 0.000 0.911 407 D CB 0.597 41.376 40.800 -0.034 0.000 1.163 407 D HN 0.513 nan 8.370 nan 0.000 0.456 408 D N -0.364 120.035 120.400 -0.002 0.000 2.310 408 D HA -0.106 4.535 4.640 0.003 0.000 0.212 408 D C -0.134 176.240 176.300 0.123 0.000 0.965 408 D CA 0.730 54.752 54.000 0.036 0.000 0.879 408 D CB 0.301 41.121 40.800 0.034 0.000 0.921 408 D HN 0.224 nan 8.370 nan 0.000 0.510 409 N N 0.155 118.846 118.700 -0.016 0.000 2.517 409 N HA 0.087 4.829 4.740 0.003 0.000 0.285 409 N C -1.225 174.065 175.510 -0.367 0.000 1.528 409 N CA -0.076 52.829 53.050 -0.242 0.000 0.892 409 N CB 1.473 39.582 38.487 -0.631 0.000 1.356 409 N HN -0.131 nan 8.380 nan 0.000 0.495 410 S N 0.693 116.329 115.700 -0.106 0.000 2.526 410 S HA 0.627 5.099 4.470 0.003 0.000 0.293 410 S C -0.495 174.111 174.600 0.010 0.000 1.092 410 S CA -0.589 57.540 58.200 -0.118 0.000 0.980 410 S CB 2.166 65.305 63.200 -0.102 0.000 1.048 410 S HN 0.023 nan 8.310 nan 0.000 0.483 411 I N 2.270 122.837 120.570 -0.005 0.000 2.582 411 I HA 0.456 4.628 4.170 0.003 0.000 0.292 411 I C -0.850 175.219 176.117 -0.079 0.000 1.066 411 I CA -0.776 60.556 61.300 0.053 0.000 1.053 411 I CB 1.985 40.099 38.000 0.191 0.000 1.241 411 I HN 0.346 nan 8.210 nan 0.000 0.421 412 V N 5.913 125.773 119.914 -0.089 0.000 2.417 412 V HA 0.351 4.472 4.120 0.003 0.000 0.291 412 V C -0.205 175.796 176.094 -0.154 0.000 1.024 412 V CA -0.803 61.388 62.300 -0.181 0.000 0.861 412 V CB 2.129 33.877 31.823 -0.125 0.000 0.985 412 V HN 0.484 nan 8.190 nan 0.000 0.436 413 L N 7.226 128.289 121.223 -0.265 0.000 2.281 413 L HA 0.529 4.871 4.340 0.003 0.000 0.285 413 L C -0.608 176.192 176.870 -0.116 0.000 1.074 413 L CA 0.523 55.275 54.840 -0.146 0.000 0.817 413 L CB 0.355 42.315 42.059 -0.164 0.000 1.168 413 L HN 0.518 nan 8.230 nan 0.000 0.434 414 L N 6.298 127.480 121.223 -0.069 0.000 2.329 414 L HA 0.582 4.924 4.340 0.003 0.000 0.279 414 L C -0.649 176.192 176.870 -0.049 0.000 1.014 414 L CA -0.683 54.122 54.840 -0.059 0.000 0.814 414 L CB 1.901 43.930 42.059 -0.049 0.000 1.257 414 L HN 0.450 nan 8.230 nan 0.000 0.424 415 I N 3.005 123.548 120.570 -0.045 0.000 2.447 415 I HA 0.221 4.392 4.170 0.003 0.000 0.287 415 I C 0.142 176.238 176.117 -0.034 0.000 1.023 415 I CA -0.389 60.886 61.300 -0.041 0.000 1.083 415 I CB 1.493 39.470 38.000 -0.038 0.000 1.245 415 I HN 0.763 nan 8.210 nan 0.000 0.434 416 N N 5.020 123.700 118.700 -0.032 0.000 2.735 416 N HA -0.221 4.521 4.740 0.003 0.000 0.248 416 N C 0.423 175.918 175.510 -0.025 0.000 1.083 416 N CA 1.267 54.302 53.050 -0.026 0.000 0.703 416 N CB -0.463 38.011 38.487 -0.021 0.000 1.005 416 N HN 0.739 nan 8.380 nan 0.000 0.550 417 E N -2.728 117.455 120.200 -0.028 0.000 3.170 417 E HA -0.240 4.111 4.350 0.003 0.000 0.284 417 E C -0.174 176.408 176.600 -0.030 0.000 0.967 417 E CA 1.433 57.816 56.400 -0.028 0.000 0.919 417 E CB -1.802 27.885 29.700 -0.023 0.000 1.469 417 E HN 0.702 nan 8.360 nan 0.000 0.444 418 I N 1.030 121.581 120.570 -0.032 0.000 2.412 418 I HA 0.226 4.397 4.170 0.003 0.000 0.296 418 I C 0.953 177.043 176.117 -0.044 0.000 0.987 418 I CA -0.708 60.572 61.300 -0.032 0.000 1.180 418 I CB 1.162 39.147 38.000 -0.025 0.000 1.340 418 I HN -0.228 nan 8.210 nan 0.000 0.455 419 R N 3.988 124.458 120.500 -0.050 0.000 2.484 419 R HA 0.136 4.477 4.340 0.003 0.000 0.293 419 R C 0.441 176.697 176.300 -0.073 0.000 1.023 419 R CA -0.115 55.942 56.100 -0.071 0.000 1.037 419 R CB 0.821 31.077 30.300 -0.073 0.000 0.951 419 R HN 0.520 nan 8.270 nan 0.000 0.418 420 V N 1.440 121.295 119.914 -0.098 0.000 2.743 420 V HA 0.063 4.185 4.120 0.003 0.000 0.237 420 V C 0.189 176.207 176.094 -0.127 0.000 1.113 420 V CA 0.894 63.142 62.300 -0.086 0.000 1.141 420 V CB 0.147 31.933 31.823 -0.063 0.000 0.873 420 V HN 0.700 nan 8.190 nan 0.000 0.486 421 E N -0.787 119.263 120.200 -0.251 0.000 2.390 421 E HA 0.402 4.753 4.350 0.003 0.000 0.280 421 E C -1.174 175.062 176.600 -0.607 0.000 0.992 421 E CA -0.479 55.696 56.400 -0.376 0.000 0.790 421 E CB 1.835 31.308 29.700 -0.378 0.000 1.248 421 E HN 0.218 nan 8.360 nan 0.000 0.447 422 Q N 2.441 121.947 119.800 -0.490 0.000 2.316 422 Q HA 0.549 4.891 4.340 0.003 0.000 0.264 422 Q C -1.294 174.467 176.000 -0.398 0.000 0.987 422 Q CA -0.706 54.819 55.803 -0.464 0.000 0.852 422 Q CB 0.722 29.330 28.738 -0.216 0.000 1.287 422 Q HN 0.385 nan 8.270 nan 0.000 0.448 423 F N 0.689 120.572 119.950 -0.112 0.000 2.492 423 F HA 0.433 4.962 4.527 0.002 0.000 0.327 423 F C 0.230 175.845 175.800 -0.309 0.000 1.079 423 F CA -0.818 57.077 58.000 -0.174 0.000 0.967 423 F CB 2.112 41.025 39.000 -0.145 0.000 1.169 423 F HN 0.275 nan 8.300 nan 0.000 0.472 424 T N 2.671 117.047 114.554 -0.297 0.000 2.770 424 T HA 0.570 4.922 4.350 0.003 0.000 0.297 424 T C -0.697 173.624 174.700 -0.631 0.000 0.997 424 T CA -0.461 61.248 62.100 -0.651 0.000 0.949 424 T CB 0.700 68.856 68.868 -1.187 0.000 0.941 424 T HN 0.301 nan 8.240 nan 0.000 0.457 425 V N 4.503 123.948 119.914 -0.783 0.000 2.483 425 V HA 0.323 4.445 4.120 0.003 0.000 0.297 425 V C -1.105 174.170 176.094 -1.365 0.000 1.027 425 V CA -1.003 60.767 62.300 -0.882 0.000 0.855 425 V CB 1.265 32.677 31.823 -0.686 0.000 0.995 425 V HN 0.812 nan 8.190 nan 0.000 0.424 426 Y N 5.033 124.409 120.300 -1.539 0.000 2.650 426 Y HA 0.321 4.872 4.550 0.002 0.000 0.343 426 Y C 0.990 176.583 175.900 -0.512 0.000 1.078 426 Y CA -0.503 56.983 58.100 -1.023 0.000 1.356 426 Y CB 0.290 38.072 38.460 -1.129 0.000 1.204 426 Y HN 0.636 nan 8.280 nan 0.000 0.508 427 F N 0.177 120.069 119.950 -0.097 0.000 2.250 427 F HA -0.225 4.304 4.527 0.003 0.000 0.301 427 F C 1.629 177.508 175.800 0.133 0.000 1.077 427 F CA 1.362 59.382 58.000 0.032 0.000 1.348 427 F CB 0.018 39.021 39.000 0.005 0.000 1.040 427 F HN 0.456 nan 8.300 nan 0.000 0.509 428 D N -0.159 120.425 120.400 0.306 0.000 2.349 428 D HA 0.139 4.781 4.640 0.003 0.000 0.215 428 D C 0.819 177.348 176.300 0.382 0.000 1.016 428 D CA 0.534 54.710 54.000 0.293 0.000 0.870 428 D CB 0.320 41.237 40.800 0.194 0.000 0.917 428 D HN 0.194 nan 8.370 nan 0.000 0.524 432 V N 5.734 125.548 119.914 -0.166 0.000 2.356 432 V HA 0.077 4.198 4.120 0.003 0.000 0.258 432 V C 1.451 177.572 176.094 0.045 0.000 1.065 432 V CA -0.195 62.105 62.300 0.001 0.000 0.935 432 V CB 0.977 32.864 31.823 0.108 0.000 1.061 432 V HN 0.687 nan 8.190 nan 0.000 0.484 433 V N 3.937 123.854 119.914 0.005 0.000 2.407 433 V HA -0.126 3.996 4.120 0.003 0.000 0.248 433 V C 1.557 177.695 176.094 0.073 0.000 1.055 433 V CA 1.895 64.194 62.300 -0.000 0.000 1.049 433 V CB -0.445 31.344 31.823 -0.056 0.000 0.662 433 V HN 1.101 nan 8.190 nan 0.000 0.455 434 N N -0.668 118.102 118.700 0.116 0.000 2.635 434 N HA 0.031 4.772 4.740 0.003 0.000 0.307 434 N C -0.385 175.247 175.510 0.204 0.000 1.433 434 N CA -0.595 52.525 53.050 0.116 0.000 0.973 434 N CB -0.512 37.999 38.487 0.041 0.000 1.304 434 N HN 0.500 nan 8.380 nan 0.000 0.507 435 Y N 2.148 122.478 120.300 0.050 0.000 2.702 435 Y HA 0.178 4.730 4.550 0.003 0.000 0.336 435 Y C 0.409 176.251 175.900 -0.098 0.000 1.235 435 Y CA 0.285 58.327 58.100 -0.097 0.000 1.492 435 Y CB 0.532 38.738 38.460 -0.422 0.000 1.308 435 Y HN 0.381 nan 8.280 nan 0.000 0.589 436 S N 2.945 118.102 115.700 -0.904 0.000 2.588 436 S HA 0.289 4.760 4.470 0.003 0.000 0.275 436 S C -0.165 173.831 174.600 -1.006 0.000 1.130 436 S CA -0.824 57.005 58.200 -0.619 0.000 0.855 436 S CB 1.590 64.670 63.200 -0.199 0.000 1.116 436 S HN 0.680 nan 8.310 nan 0.000 0.472 437 D N 1.053 121.159 120.400 -0.489 0.000 2.354 437 D HA -0.071 4.570 4.640 0.003 0.000 0.216 437 D C 1.339 177.437 176.300 -0.336 0.000 0.970 437 D CA 0.867 54.681 54.000 -0.310 0.000 0.905 437 D CB -0.044 40.681 40.800 -0.124 0.000 0.903 437 D HN 0.760 nan 8.370 nan 0.000 0.508 438 E N 0.279 120.262 120.200 -0.361 0.000 2.265 438 E HA -0.111 4.240 4.350 0.003 0.000 0.196 438 E C 1.972 178.154 176.600 -0.696 0.000 0.996 438 E CA 0.148 56.269 56.400 -0.465 0.000 0.832 438 E CB 0.282 29.770 29.700 -0.352 0.000 0.756 438 E HN 0.083 nan 8.360 nan 0.000 0.491 439 V N 0.448 120.073 119.914 -0.482 0.000 2.324 439 V HA -0.287 3.835 4.120 0.003 0.000 0.250 439 V C 2.347 178.332 176.094 -0.181 0.000 1.060 439 V CA 1.478 63.602 62.300 -0.293 0.000 1.042 439 V CB -0.436 31.177 31.823 -0.350 0.000 0.650 439 V HN 0.182 nan 8.190 nan 0.000 0.450 440 V N -0.267 119.545 119.914 -0.169 0.000 2.490 440 V HA -0.217 3.904 4.120 0.003 0.000 0.250 440 V C 2.475 178.497 176.094 -0.121 0.000 1.061 440 V CA 2.156 64.412 62.300 -0.074 0.000 1.064 440 V CB -0.562 31.246 31.823 -0.025 0.000 0.670 440 V HN 0.577 nan 8.190 nan 0.000 0.461 441 S N -0.045 115.490 115.700 -0.275 0.000 2.442 441 S HA -0.088 4.383 4.470 0.003 0.000 0.236 441 S C 1.445 175.942 174.600 -0.172 0.000 1.007 441 S CA 1.230 59.265 58.200 -0.275 0.000 0.965 441 S CB -0.333 62.615 63.200 -0.420 0.000 0.773 441 S HN 0.586 nan 8.310 nan 0.000 0.504 442 F N 0.885 120.826 119.950 -0.014 0.000 2.797 442 F HA 0.323 4.852 4.527 0.004 0.000 0.302 442 F C 1.880 177.679 175.800 -0.003 0.000 1.130 442 F CA -0.293 57.702 58.000 -0.008 0.000 1.387 442 F CB -0.835 38.157 39.000 -0.013 0.000 1.107 442 F HN 0.271 nan 8.300 nan 0.000 0.577 443 G N 0.801 109.678 108.800 0.129 0.000 2.131 443 G HA2 -0.269 3.693 3.960 0.003 0.000 0.223 443 G HA3 -0.269 3.693 3.960 0.003 0.000 0.223 443 G C 0.044 174.994 174.900 0.082 0.000 0.990 443 G CA -0.236 44.917 45.100 0.088 0.000 0.671 443 G HN 0.303 nan 8.290 nan 0.000 0.521 444 I N 1.211 121.835 120.570 0.091 0.000 2.382 444 I HA 0.332 4.503 4.170 0.003 0.000 0.286 444 I C -0.833 175.334 176.117 0.082 0.000 1.002 444 I CA -0.993 60.358 61.300 0.084 0.000 1.135 444 I CB 1.540 39.596 38.000 0.093 0.000 1.288 444 I HN -0.062 nan 8.210 nan 0.000 0.448 445 N N 8.255 127.001 118.700 0.076 0.000 2.469 445 N HA 0.374 5.116 4.740 0.003 0.000 0.253 445 N C -2.397 173.167 175.510 0.090 0.000 0.970 445 N CA -1.229 51.871 53.050 0.083 0.000 0.940 445 N CB 1.254 39.776 38.487 0.059 0.000 1.128 445 N HN 0.361 nan 8.380 nan 0.000 0.503 446 P HA 0.147 nan 4.420 nan 0.000 0.274 446 P C -0.358 176.983 177.300 0.069 0.000 1.237 446 P CA -0.185 62.990 63.100 0.125 0.000 0.793 446 P CB 0.738 32.544 31.700 0.175 0.000 0.977 447 T N 2.511 117.080 114.554 0.026 0.000 2.814 447 T HA 0.348 4.700 4.350 0.003 0.000 0.297 447 T C 0.474 175.168 174.700 -0.011 0.000 0.956 447 T CA 0.050 62.093 62.100 -0.095 0.000 1.123 447 T CB -0.241 68.397 68.868 -0.384 0.000 0.902 447 T HN 0.213 nan 8.240 nan 0.000 0.528 448 I N 3.438 123.983 120.570 -0.041 0.000 2.378 448 I HA 0.303 4.475 4.170 0.003 0.000 0.291 448 I C -0.122 176.032 176.117 0.062 0.000 0.992 448 I CA -0.874 60.356 61.300 -0.116 0.000 1.154 448 I CB 1.284 39.160 38.000 -0.206 0.000 1.315 448 I HN 0.633 nan 8.210 nan 0.000 0.448 449 H N 6.425 125.545 119.070 0.082 0.000 2.459 449 H HA 0.496 5.054 4.556 0.003 0.000 0.332 449 H C -1.022 174.388 175.328 0.138 0.000 1.094 449 H CA -0.518 55.634 56.048 0.174 0.000 1.224 449 H CB 1.284 31.230 29.762 0.306 0.000 1.449 449 H HN 0.611 nan 8.280 nan 0.000 0.484 450 Q N 3.332 122.850 119.800 -0.470 0.000 2.394 450 Q HA 0.347 4.688 4.340 0.003 0.000 0.273 450 Q C -1.486 174.231 176.000 -0.472 0.000 1.089 450 Q CA -1.244 54.315 55.803 -0.406 0.000 0.812 450 Q CB 2.551 31.159 28.738 -0.216 0.000 1.353 450 Q HN 0.760 nan 8.270 nan 0.000 0.438 451 Q N 1.031 120.715 119.800 -0.194 0.000 2.320 451 Q HA 0.498 4.840 4.340 0.003 0.000 0.268 451 Q C -0.135 175.860 176.000 -0.007 0.000 1.023 451 Q CA -0.831 54.949 55.803 -0.038 0.000 0.744 451 Q CB 1.397 30.211 28.738 0.127 0.000 1.246 451 Q HN 0.930 nan 8.270 nan 0.000 0.462 452 G N 2.899 111.690 108.800 -0.015 0.000 2.886 452 G HA2 -0.143 3.818 3.960 0.003 0.000 0.276 452 G HA3 -0.143 3.818 3.960 0.003 0.000 0.276 452 G C 0.686 175.584 174.900 -0.002 0.000 0.382 452 G CA 0.632 45.727 45.100 -0.008 0.000 1.168 452 G HN 2.025 nan 8.290 nan 0.000 0.205 453 S N -0.976 114.716 115.700 -0.014 0.000 3.561 453 S HA -0.146 4.326 4.470 0.003 0.000 0.318 453 S C 0.282 174.863 174.600 -0.031 0.000 1.181 453 S CA 1.142 59.335 58.200 -0.012 0.000 0.916 453 S CB -2.044 61.160 63.200 0.007 0.000 0.966 453 S HN 2.089 nan 8.310 nan 0.000 0.550 454 S N 0.594 116.247 115.700 -0.078 0.000 2.561 454 S HA 0.380 4.851 4.470 0.003 0.000 0.292 454 S C -0.917 173.459 174.600 -0.372 0.000 1.107 454 S CA -0.908 57.175 58.200 -0.194 0.000 0.969 454 S CB 1.536 64.683 63.200 -0.087 0.000 1.150 454 S HN 0.559 nan 8.310 nan 0.000 0.451 455 Q N 1.596 121.093 119.800 -0.505 0.000 2.301 455 Q HA 0.669 5.011 4.340 0.003 0.000 0.267 455 Q C -1.551 173.868 176.000 -0.969 0.000 1.035 455 Q CA -0.785 54.642 55.803 -0.627 0.000 0.856 455 Q CB 1.881 30.295 28.738 -0.540 0.000 1.337 455 Q HN 0.657 nan 8.270 nan 0.000 0.450 456 Y N 0.487 120.529 120.300 -0.431 0.000 2.442 456 Y HA 0.496 5.048 4.550 0.003 0.000 0.344 456 Y C -1.001 174.649 175.900 -0.417 0.000 0.976 456 Y CA -0.775 57.195 58.100 -0.218 0.000 1.040 456 Y CB 1.321 39.892 38.460 0.186 0.000 1.228 456 Y HN 0.469 nan 8.280 nan 0.000 0.451 457 F N 1.771 121.686 119.950 -0.059 0.000 2.477 457 F HA 0.521 5.049 4.527 0.002 0.000 0.335 457 F C -1.095 174.588 175.800 -0.195 0.000 1.130 457 F CA -1.103 56.782 58.000 -0.191 0.000 0.948 457 F CB 1.133 39.731 39.000 -0.670 0.000 1.154 457 F HN 0.380 nan 8.300 nan 0.000 0.439 458 W N 3.252 124.588 121.300 0.060 0.000 2.761 458 W HA 0.797 5.459 4.660 0.002 0.000 0.340 458 W C -0.888 175.626 176.519 -0.008 0.000 1.072 458 W CA -1.114 56.245 57.345 0.023 0.000 1.215 458 W CB 1.705 31.139 29.460 -0.043 0.000 1.420 458 W HN 0.385 nan 8.180 nan 0.000 0.519 459 V N -1.527 118.527 119.914 0.233 0.000 3.181 459 V HA 0.789 4.910 4.120 0.003 0.000 0.308 459 V C 0.065 176.244 176.094 0.142 0.000 1.214 459 V CA -1.168 61.217 62.300 0.142 0.000 1.053 459 V CB 0.954 32.832 31.823 0.093 0.000 1.069 459 V HN 0.632 nan 8.190 nan 0.000 0.441 460 T N -1.616 113.011 114.554 0.121 0.000 2.813 460 T HA 0.271 4.623 4.350 0.003 0.000 0.297 460 T C 1.027 175.824 174.700 0.163 0.000 1.036 460 T CA 0.610 62.806 62.100 0.160 0.000 1.044 460 T CB 0.142 69.090 68.868 0.132 0.000 0.993 460 T HN 0.793 nan 8.240 nan 0.000 0.535 461 H N 0.251 119.373 119.070 0.086 0.000 2.319 461 H HA -0.130 4.428 4.556 0.003 0.000 0.299 461 H C 2.246 177.607 175.328 0.054 0.000 1.092 461 H CA 2.245 58.337 56.048 0.075 0.000 1.302 461 H CB 0.095 29.900 29.762 0.071 0.000 1.373 461 H HN 0.923 nan 8.280 nan 0.000 0.497 462 E N 1.224 121.529 120.200 0.175 0.000 2.058 462 E HA -0.191 4.161 4.350 0.003 0.000 0.194 462 E C 1.922 178.564 176.600 0.069 0.000 0.997 462 E CA 1.359 57.818 56.400 0.099 0.000 0.801 462 E CB 0.091 29.837 29.700 0.077 0.000 0.746 462 E HN 0.546 nan 8.360 nan 0.000 0.450 463 E N -0.358 119.884 120.200 0.070 0.000 2.110 463 E HA -0.138 4.214 4.350 0.003 0.000 0.193 463 E C 2.085 178.703 176.600 0.029 0.000 0.988 463 E CA 0.810 57.239 56.400 0.048 0.000 0.804 463 E CB -0.252 29.482 29.700 0.057 0.000 0.745 463 E HN 0.464 nan 8.360 nan 0.000 0.458 464 G N 1.558 110.376 108.800 0.030 0.000 2.446 464 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 464 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 464 G C 1.423 176.331 174.900 0.014 0.000 1.168 464 G CA 0.576 45.680 45.100 0.007 0.000 0.771 464 G HN 0.084 nan 8.290 nan 0.000 0.551 465 E N 0.481 120.697 120.200 0.027 0.000 2.085 465 E HA -0.126 4.226 4.350 0.003 0.000 0.194 465 E C 2.270 178.874 176.600 0.007 0.000 0.994 465 E CA 0.908 57.322 56.400 0.024 0.000 0.801 465 E CB -0.303 29.418 29.700 0.036 0.000 0.743 465 E HN 0.530 nan 8.360 nan 0.000 0.453 466 K N 0.544 120.944 120.400 -0.000 0.000 2.057 466 K HA -0.078 4.244 4.320 0.003 0.000 0.207 466 K C 2.276 178.850 176.600 -0.043 0.000 1.049 466 K CA 0.805 57.073 56.287 -0.032 0.000 0.931 466 K CB -0.113 32.364 32.500 -0.037 0.000 0.714 466 K HN 0.097 nan 8.250 nan 0.000 0.440 467 L N 0.470 121.686 121.223 -0.011 0.000 2.141 467 L HA -0.104 4.238 4.340 0.003 0.000 0.209 467 L C 2.488 179.436 176.870 0.130 0.000 1.094 467 L CA 0.845 55.714 54.840 0.048 0.000 0.763 467 L CB -0.308 41.726 42.059 -0.042 0.000 0.908 467 L HN 0.152 nan 8.230 nan 0.000 0.437 468 R N 0.227 120.766 120.500 0.064 0.000 2.193 468 R HA -0.067 4.275 4.340 0.003 0.000 0.229 468 R C 0.601 176.911 176.300 0.016 0.000 1.110 468 R CA 0.579 56.709 56.100 0.049 0.000 0.988 468 R CB -0.158 30.158 30.300 0.026 0.000 0.871 468 R HN 0.537 nan 8.270 nan 0.000 0.458 472 Y N 0.393 120.673 120.300 -0.033 0.000 2.320 472 Y HA 0.582 5.133 4.550 0.003 0.000 0.324 472 Y C 0.489 176.370 175.900 -0.032 0.000 1.190 472 Y CA -0.737 57.345 58.100 -0.030 0.000 1.215 472 Y CB 1.928 40.377 38.460 -0.019 0.000 1.221 472 Y HN -0.090 nan 8.280 nan 0.000 0.486 473 V N 4.919 124.908 119.914 0.124 0.000 2.398 473 V HA 0.395 4.516 4.120 0.003 0.000 0.286 473 V C -0.366 175.749 176.094 0.035 0.000 1.026 473 V CA -0.793 61.535 62.300 0.047 0.000 0.868 473 V CB 1.151 32.979 31.823 0.009 0.000 0.982 473 V HN 0.542 nan 8.190 nan 0.000 0.443 474 L N 5.181 126.406 121.223 0.002 0.000 2.362 474 L HA 0.683 5.025 4.340 0.003 0.000 0.271 474 L C -0.112 176.720 176.870 -0.063 0.000 1.002 474 L CA -0.529 54.288 54.840 -0.037 0.000 0.818 474 L CB 2.172 44.213 42.059 -0.029 0.000 1.298 474 L HN 0.527 nan 8.230 nan 0.000 0.420 475 R N 1.731 122.166 120.500 -0.109 0.000 2.534 475 R HA 0.357 4.698 4.340 0.003 0.000 0.301 475 R C -0.667 175.594 176.300 -0.065 0.000 0.961 475 R CA -0.770 55.276 56.100 -0.091 0.000 0.871 475 R CB 1.368 31.585 30.300 -0.138 0.000 1.170 475 R HN 0.784 nan 8.270 nan 0.000 0.446 476 N N 2.579 121.280 118.700 0.001 0.000 2.354 476 N HA 0.040 4.782 4.740 0.003 0.000 0.246 476 N C 0.784 176.387 175.510 0.155 0.000 1.285 476 N CA 0.253 53.341 53.050 0.064 0.000 0.925 476 N CB 0.632 39.173 38.487 0.090 0.000 1.174 476 N HN 0.545 nan 8.380 nan 0.000 0.478 477 A N 0.379 123.361 122.820 0.270 0.000 1.902 477 A HA -0.094 4.228 4.320 0.003 0.000 0.217 477 A C 2.095 179.818 177.584 0.231 0.000 1.181 477 A CA 1.172 53.409 52.037 0.334 0.000 0.623 477 A CB -0.965 18.199 19.000 0.273 0.000 0.818 477 A HN 0.675 nan 8.150 nan 0.000 0.443 478 L N -0.818 120.540 121.223 0.224 0.000 2.156 478 L HA -0.116 4.226 4.340 0.003 0.000 0.208 478 L C 1.831 178.813 176.870 0.187 0.000 1.095 478 L CA 1.084 56.050 54.840 0.208 0.000 0.770 478 L CB -0.676 41.499 42.059 0.194 0.000 0.914 478 L HN 0.281 nan 8.230 nan 0.000 0.439 479 D N 0.079 120.572 120.400 0.155 0.000 2.149 479 D HA -0.184 4.458 4.640 0.003 0.000 0.201 479 D C 2.044 178.448 176.300 0.173 0.000 0.972 479 D CA 0.983 55.072 54.000 0.149 0.000 0.835 479 D CB 0.135 40.986 40.800 0.085 0.000 0.966 479 D HN 0.213 nan 8.370 nan 0.000 0.476 480 E N 0.719 120.997 120.200 0.130 0.000 2.077 480 E HA -0.153 4.198 4.350 0.003 0.000 0.193 480 E C 1.973 178.639 176.600 0.110 0.000 0.989 480 E CA 0.508 56.977 56.400 0.115 0.000 0.800 480 E CB -0.422 29.344 29.700 0.110 0.000 0.746 480 E HN 0.140 nan 8.360 nan 0.000 0.452 481 L N -0.067 121.212 121.223 0.094 0.000 2.042 481 L HA -0.174 4.167 4.340 0.003 0.000 0.210 481 L C 2.182 179.043 176.870 -0.015 0.000 1.076 481 L CA 2.061 56.897 54.840 -0.006 0.000 0.749 481 L CB -1.121 40.993 42.059 0.092 0.000 0.893 481 L HN 0.338 nan 8.230 nan 0.000 0.432 482 Y N -0.456 119.866 120.300 0.036 0.000 2.145 482 Y HA -0.312 4.239 4.550 0.003 0.000 0.286 482 Y C 2.862 178.792 175.900 0.051 0.000 1.145 482 Y CA 2.187 60.330 58.100 0.072 0.000 1.148 482 Y CB -0.537 37.992 38.460 0.115 0.000 0.981 482 Y HN 0.585 nan 8.280 nan 0.000 0.507 483 H N -0.818 118.263 119.070 0.018 0.000 2.353 483 H HA -0.223 4.335 4.556 0.003 0.000 0.298 483 H C 2.172 177.370 175.328 -0.218 0.000 1.103 483 H CA 2.393 58.399 56.048 -0.069 0.000 1.293 483 H CB -0.789 28.967 29.762 -0.010 0.000 1.372 483 H HN 0.457 nan 8.280 nan 0.000 0.501 484 C N -0.029 119.015 119.300 -0.426 0.000 2.429 484 C HA -0.100 4.362 4.460 0.003 0.000 0.277 484 C C 2.829 177.383 174.990 -0.726 0.000 1.262 484 C CA 0.884 59.439 59.018 -0.772 0.000 1.733 484 C CB -1.287 25.664 27.740 -1.314 0.000 2.010 484 C HN 0.660 nan 8.230 nan 0.000 0.483 485 L N 2.087 122.971 121.223 -0.566 0.000 2.017 485 L HA -0.048 4.293 4.340 0.003 0.000 0.208 485 L C 2.580 179.336 176.870 -0.190 0.000 1.073 485 L CA 2.459 57.163 54.840 -0.227 0.000 0.745 485 L CB -1.091 40.888 42.059 -0.133 0.000 0.894 485 L HN 0.262 nan 8.230 nan 0.000 0.432 486 A N -1.282 121.348 122.820 -0.316 0.000 1.933 486 A HA -0.134 4.188 4.320 0.003 0.000 0.218 486 A C 2.282 179.778 177.584 -0.147 0.000 1.175 486 A CA 1.899 53.831 52.037 -0.175 0.000 0.628 486 A CB -1.055 17.832 19.000 -0.190 0.000 0.814 486 A HN 0.329 nan 8.150 nan 0.000 0.444 487 V N -0.472 119.276 119.914 -0.277 0.000 2.358 487 V HA -0.200 3.922 4.120 0.003 0.000 0.246 487 V C 2.740 178.792 176.094 -0.072 0.000 1.047 487 V CA 2.430 64.606 62.300 -0.206 0.000 1.035 487 V CB -1.062 30.558 31.823 -0.337 0.000 0.658 487 V HN 0.603 nan 8.190 nan 0.000 0.452 488 T N 0.451 114.982 114.554 -0.039 0.000 2.746 488 T HA -0.097 4.254 4.350 0.003 0.000 0.267 488 T C 1.856 176.574 174.700 0.029 0.000 1.039 488 T CA 1.433 63.569 62.100 0.059 0.000 1.142 488 T CB -0.240 68.742 68.868 0.190 0.000 0.866 488 T HN 0.299 nan 8.240 nan 0.000 0.444 489 L N 0.683 121.902 121.223 -0.007 0.000 2.093 489 L HA -0.016 4.326 4.340 0.003 0.000 0.208 489 L C 3.081 179.943 176.870 -0.013 0.000 1.085 489 L CA 1.073 55.891 54.840 -0.035 0.000 0.755 489 L CB -0.733 41.246 42.059 -0.133 0.000 0.904 489 L HN 0.229 nan 8.230 nan 0.000 0.435 490 A N 0.389 123.208 122.820 -0.001 0.000 1.877 490 A HA -0.256 4.066 4.320 0.003 0.000 0.216 490 A C 2.469 180.067 177.584 0.024 0.000 1.186 490 A CA 1.896 53.941 52.037 0.012 0.000 0.620 490 A CB -0.614 18.388 19.000 0.005 0.000 0.822 490 A HN 0.367 nan 8.150 nan 0.000 0.443 491 R N -0.248 120.269 120.500 0.028 0.000 2.073 491 R HA -0.150 4.191 4.340 0.003 0.000 0.234 491 R C 1.872 178.212 176.300 0.067 0.000 1.134 491 R CA 1.710 57.837 56.100 0.046 0.000 0.952 491 R CB -0.427 29.903 30.300 0.050 0.000 0.850 491 R HN 0.574 nan 8.270 nan 0.000 0.433 492 N N 0.219 118.956 118.700 0.062 0.000 2.120 492 N HA -0.144 4.598 4.740 0.003 0.000 0.188 492 N C 1.860 177.449 175.510 0.131 0.000 1.024 492 N CA 1.587 54.686 53.050 0.082 0.000 0.852 492 N CB -0.097 38.419 38.487 0.049 0.000 1.003 492 N HN 0.101 nan 8.380 nan 0.000 0.424 493 V N 2.285 122.267 119.914 0.113 0.000 2.343 493 V HA -0.181 3.941 4.120 0.003 0.000 0.247 493 V C 2.085 178.344 176.094 0.275 0.000 1.051 493 V CA 1.296 63.713 62.300 0.195 0.000 1.036 493 V CB -0.512 31.375 31.823 0.108 0.000 0.654 493 V HN 0.341 nan 8.190 nan 0.000 0.451 494 N N -0.131 118.652 118.700 0.139 0.000 2.120 494 N HA -0.171 4.571 4.740 0.003 0.000 0.188 494 N C 1.859 177.480 175.510 0.185 0.000 1.024 494 N CA 1.333 54.455 53.050 0.119 0.000 0.852 494 N CB -0.120 38.398 38.487 0.051 0.000 1.003 494 N HN 0.492 nan 8.380 nan 0.000 0.424 495 E N 0.618 120.919 120.200 0.169 0.000 2.051 495 E HA -0.181 4.171 4.350 0.003 0.000 0.192 495 E C 1.801 178.515 176.600 0.190 0.000 0.991 495 E CA 0.729 57.219 56.400 0.150 0.000 0.799 495 E CB -0.645 29.128 29.700 0.121 0.000 0.748 495 E HN 0.477 nan 8.360 nan 0.000 0.449 496 Y N 0.398 120.773 120.300 0.124 0.000 2.128 496 Y HA -0.264 4.288 4.550 0.003 0.000 0.284 496 Y C 2.139 178.092 175.900 0.089 0.000 1.154 496 Y CA 1.616 59.774 58.100 0.097 0.000 1.149 496 Y CB -0.433 38.085 38.460 0.096 0.000 0.976 496 Y HN -0.072 nan 8.280 nan 0.000 0.505 497 F N -0.094 119.914 119.950 0.096 0.000 2.171 497 F HA -0.052 4.476 4.527 0.003 0.000 0.300 497 F C 2.587 178.357 175.800 -0.050 0.000 1.090 497 F CA 1.428 59.428 58.000 0.001 0.000 1.293 497 F CB -1.127 37.911 39.000 0.063 0.000 1.013 497 F HN 0.122 nan 8.300 nan 0.000 0.486 498 G N 0.484 109.376 108.800 0.155 0.000 2.491 498 G HA2 -0.268 3.694 3.960 0.003 0.000 0.218 498 G HA3 -0.268 3.694 3.960 0.003 0.000 0.218 498 G C 1.805 176.703 174.900 -0.002 0.000 1.180 498 G CA 1.287 46.429 45.100 0.071 0.000 0.774 498 G HN 0.362 nan 8.290 nan 0.000 0.562 499 I N 0.482 121.018 120.570 -0.058 0.000 2.208 499 I HA -0.212 3.959 4.170 0.003 0.000 0.245 499 I C 3.005 179.023 176.117 -0.165 0.000 1.097 499 I CA 1.101 62.332 61.300 -0.115 0.000 1.363 499 I CB -0.186 37.715 38.000 -0.166 0.000 1.051 499 I HN 0.121 nan 8.210 nan 0.000 0.413 500 Q N 0.944 120.578 119.800 -0.276 0.000 2.084 500 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 500 Q C 1.989 177.937 176.000 -0.087 0.000 0.978 500 Q CA 2.011 57.665 55.803 -0.249 0.000 0.844 500 Q CB -0.610 27.888 28.738 -0.400 0.000 0.898 500 Q HN 0.734 nan 8.270 nan 0.000 0.426 501 E N 0.110 120.290 120.200 -0.033 0.000 2.058 501 E HA -0.159 4.192 4.350 0.003 0.000 0.194 501 E C 1.899 178.537 176.600 0.063 0.000 0.997 501 E CA 1.777 58.205 56.400 0.046 0.000 0.801 501 E CB -0.751 28.986 29.700 0.061 0.000 0.746 501 E HN 0.112 nan 8.360 nan 0.000 0.450 502 T N 0.868 115.436 114.554 0.024 0.000 2.684 502 T HA -0.156 4.195 4.350 0.003 0.000 0.267 502 T C 1.645 176.358 174.700 0.022 0.000 1.036 502 T CA 1.774 63.887 62.100 0.022 0.000 1.148 502 T CB -0.199 68.676 68.868 0.012 0.000 0.863 502 T HN 0.202 nan 8.240 nan 0.000 0.436 503 K N -0.066 120.339 120.400 0.008 0.000 2.063 503 K HA -0.095 4.227 4.320 0.003 0.000 0.208 503 K C 1.404 178.029 176.600 0.041 0.000 1.048 503 K CA 0.906 57.200 56.287 0.011 0.000 0.928 503 K CB -0.257 32.231 32.500 -0.019 0.000 0.713 503 K HN 0.471 nan 8.250 nan 0.000 0.442 507 D N 0.871 121.215 120.400 -0.094 0.000 2.117 507 D HA -0.155 4.487 4.640 0.003 0.000 0.198 507 D C 1.756 177.965 176.300 -0.153 0.000 0.982 507 D CA 1.385 55.320 54.000 -0.108 0.000 0.828 507 D CB 0.081 40.821 40.800 -0.101 0.000 0.967 507 D HN 0.421 nan 8.370 nan 0.000 0.464 508 Q N -0.280 119.377 119.800 -0.237 0.000 2.378 508 Q HA 0.005 4.347 4.340 0.003 0.000 0.205 508 Q C 0.425 176.336 176.000 -0.148 0.000 0.954 508 Q CA -0.275 55.404 55.803 -0.206 0.000 0.901 508 Q CB 0.195 28.776 28.738 -0.262 0.000 0.981 508 Q HN 0.150 nan 8.270 nan 0.000 0.483 509 L N 1.765 122.899 121.223 -0.149 0.000 2.584 509 L HA -0.086 4.256 4.340 0.003 0.000 0.272 509 L C 0.596 177.378 176.870 -0.147 0.000 1.195 509 L CA 1.023 55.767 54.840 -0.159 0.000 0.920 509 L CB 0.524 42.454 42.059 -0.214 0.000 1.173 509 L HN 0.049 nan 8.230 nan 0.000 0.489 510 E N 3.461 123.584 120.200 -0.128 0.000 2.364 510 E HA 0.234 4.585 4.350 0.003 0.000 0.196 510 E C 0.381 176.909 176.600 -0.119 0.000 0.990 510 E CA 0.317 56.653 56.400 -0.106 0.000 0.886 510 E CB 0.314 29.968 29.700 -0.076 0.000 0.866 510 E HN 0.813 nan 8.360 nan 0.000 0.493 511 A N 1.747 124.479 122.820 -0.147 0.000 2.388 511 A HA 0.194 4.516 4.320 0.003 0.000 0.257 511 A C -0.191 177.267 177.584 -0.210 0.000 1.095 511 A CA -0.241 51.710 52.037 -0.144 0.000 0.791 511 A CB 0.291 19.214 19.000 -0.129 0.000 1.029 511 A HN -0.023 nan 8.150 nan 0.000 0.489 512 K N 1.194 121.512 120.400 -0.136 0.000 2.355 512 K HA 0.188 4.510 4.320 0.003 0.000 0.270 512 K C 0.058 176.588 176.600 -0.117 0.000 1.003 512 K CA 0.094 56.313 56.287 -0.114 0.000 0.957 512 K CB 0.246 32.736 32.500 -0.015 0.000 0.939 512 K HN 0.628 nan 8.250 nan 0.000 0.482 513 F N 2.237 122.185 119.950 -0.004 0.000 2.120 513 F HA -0.165 4.364 4.527 0.003 0.000 0.300 513 F C -0.717 175.084 175.800 0.001 0.000 1.095 513 F CA 1.394 59.393 58.000 -0.002 0.000 1.249 513 F CB -0.840 38.158 39.000 -0.003 0.000 0.995 513 F HN 0.569 nan 8.300 nan 0.000 0.480 514 P HA -0.126 nan 4.420 nan 0.000 0.217 514 P C 1.026 178.363 177.300 0.062 0.000 1.150 514 P CA 1.577 64.736 63.100 0.098 0.000 0.832 514 P CB -0.002 31.741 31.700 0.070 0.000 0.787 515 D N -0.633 119.788 120.400 0.036 0.000 2.117 515 D HA -0.115 4.527 4.640 0.003 0.000 0.198 515 D C 2.019 178.329 176.300 0.015 0.000 0.982 515 D CA 0.812 54.822 54.000 0.016 0.000 0.828 515 D CB -0.723 40.074 40.800 -0.005 0.000 0.967 515 D HN 0.121 nan 8.370 nan 0.000 0.464 516 L N 0.657 121.879 121.223 -0.002 0.000 1.989 516 L HA -0.196 4.146 4.340 0.003 0.000 0.211 516 L C 2.410 179.310 176.870 0.051 0.000 1.071 516 L CA 1.228 56.068 54.840 -0.000 0.000 0.749 516 L CB -0.267 41.756 42.059 -0.060 0.000 0.890 516 L HN -0.007 nan 8.230 nan 0.000 0.431 517 L N -0.121 121.151 121.223 0.083 0.000 2.046 517 L HA -0.267 4.075 4.340 0.003 0.000 0.208 517 L C 2.720 179.625 176.870 0.059 0.000 1.077 517 L CA 1.721 56.612 54.840 0.084 0.000 0.747 517 L CB -0.557 41.559 42.059 0.096 0.000 0.896 517 L HN 0.337 nan 8.230 nan 0.000 0.432 518 K N 0.315 120.745 120.400 0.049 0.000 2.063 518 K HA -0.270 4.052 4.320 0.003 0.000 0.208 518 K C 2.071 178.696 176.600 0.041 0.000 1.048 518 K CA 1.775 58.084 56.287 0.035 0.000 0.928 518 K CB 0.047 32.563 32.500 0.026 0.000 0.713 518 K HN 0.076 nan 8.250 nan 0.000 0.442 519 E N 0.117 120.355 120.200 0.065 0.000 2.106 519 E HA -0.124 4.228 4.350 0.003 0.000 0.192 519 E C 1.736 178.443 176.600 0.179 0.000 0.984 519 E CA 1.141 57.618 56.400 0.129 0.000 0.806 519 E CB -0.009 29.764 29.700 0.121 0.000 0.750 519 E HN 0.145 nan 8.360 nan 0.000 0.458 520 V N 0.795 120.776 119.914 0.111 0.000 2.343 520 V HA -0.230 3.892 4.120 0.003 0.000 0.247 520 V C 2.454 178.600 176.094 0.087 0.000 1.051 520 V CA 1.778 64.140 62.300 0.103 0.000 1.036 520 V CB -0.485 31.381 31.823 0.072 0.000 0.654 520 V HN 0.369 nan 8.190 nan 0.000 0.451 521 L N -0.018 121.238 121.223 0.053 0.000 2.093 521 L HA -0.189 4.153 4.340 0.003 0.000 0.208 521 L C 2.777 179.642 176.870 -0.009 0.000 1.085 521 L CA 1.788 56.642 54.840 0.025 0.000 0.755 521 L CB -0.301 41.768 42.059 0.017 0.000 0.904 521 L HN 0.290 nan 8.230 nan 0.000 0.435 522 R N -1.232 119.243 120.500 -0.042 0.000 2.105 522 R HA -0.202 4.140 4.340 0.003 0.000 0.239 522 R C 1.784 177.918 176.300 -0.276 0.000 1.135 522 R CA 1.659 57.651 56.100 -0.181 0.000 0.967 522 R CB -0.214 29.924 30.300 -0.270 0.000 0.861 522 R HN 0.512 nan 8.270 nan 0.000 0.442 523 H N -0.837 118.236 119.070 0.006 0.000 2.586 523 H HA 0.284 4.841 4.556 0.003 0.000 0.273 523 H C -0.025 175.307 175.328 0.007 0.000 0.997 523 H CA 0.393 56.445 56.048 0.006 0.000 1.177 523 H CB 0.521 30.286 29.762 0.005 0.000 1.471 523 H HN 0.248 nan 8.280 nan 0.000 0.538 524 A N 1.832 124.703 122.820 0.086 0.000 2.388 524 A HA 0.482 4.804 4.320 0.003 0.000 0.257 524 A C 0.581 178.188 177.584 0.037 0.000 1.095 524 A CA 0.791 52.864 52.037 0.060 0.000 0.791 524 A CB 0.183 19.210 19.000 0.045 0.000 1.029 524 A HN 0.529 nan 8.150 nan 0.000 0.489 525 T N 0.000 114.575 114.554 0.036 0.000 3.816 525 T HA 0.000 4.352 4.350 0.003 0.000 0.228 525 T CA 0.000 62.115 62.100 0.025 0.000 1.349 525 T CB 0.000 68.878 68.868 0.016 0.000 0.612 525 T HN 0.000 nan 8.240 nan 0.000 0.658