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 2vqz_1_D DATA FIRST_RESID 319 DATA SEQUENCE ISSSFSFGGF TFKRTSGSSI KREEEVLTGN LQTLKIRVHE GYEEFTXVGK DATA SEQUENCE RATAILRKAT RRLVQLIVSG KDEQSIAEAI IVAXVFSQED CXIKAVRGDL DATA SEQUENCE NFVNRANQRL NPXHQLLRHF QKDAKVLFQN WGIEHIDNVX GXVGVLPDXT DATA SEQUENCE PSTEXSXRGI RVSK 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 319 I HA 0.000 nan 4.170 nan 0.000 0.288 319 I C 0.000 176.196 176.117 0.132 0.000 1.063 319 I CA 0.000 61.354 61.300 0.090 0.000 1.566 319 I CB 0.000 38.050 38.000 0.084 0.000 1.214 320 S N 1.460 117.248 115.700 0.146 0.000 3.711 320 S HA -0.171 4.299 4.470 -0.001 0.000 0.374 320 S C 0.847 175.680 174.600 0.389 0.000 0.969 320 S CA 0.820 59.136 58.200 0.194 0.000 1.198 320 S CB -2.593 60.642 63.200 0.057 0.000 0.903 320 S HN 0.849 nan 8.310 nan 0.000 0.493 321 S N -1.986 113.924 115.700 0.351 0.000 2.556 321 S HA 0.574 5.044 4.470 -0.001 0.000 0.216 321 S C 0.300 175.107 174.600 0.344 0.000 0.970 321 S CA 0.299 58.704 58.200 0.343 0.000 0.912 321 S CB 0.770 64.077 63.200 0.178 0.000 0.790 321 S HN 0.875 nan 8.310 nan 0.000 0.504 322 S N 0.237 116.180 115.700 0.405 0.000 2.605 322 S HA 0.657 5.126 4.470 -0.001 0.000 0.279 322 S C -1.425 173.355 174.600 0.301 0.000 1.166 322 S CA -0.895 57.415 58.200 0.183 0.000 0.975 322 S CB 0.425 63.712 63.200 0.145 0.000 1.111 322 S HN 0.693 nan 8.310 nan 0.000 0.465 323 F N 0.288 120.332 119.950 0.157 0.000 2.900 323 F HA 0.711 5.237 4.527 -0.001 0.000 0.321 323 F C -0.764 175.142 175.800 0.177 0.000 1.160 323 F CA -0.996 57.080 58.000 0.125 0.000 0.890 323 F CB 0.876 39.917 39.000 0.068 0.000 1.334 323 F HN 0.328 nan 8.300 nan 0.000 0.459 324 S N 1.107 117.037 115.700 0.383 0.000 2.451 324 S HA 0.778 5.248 4.470 -0.001 0.000 0.301 324 S C -1.731 173.174 174.600 0.509 0.000 1.116 324 S CA -0.388 58.017 58.200 0.342 0.000 1.093 324 S CB 0.686 64.022 63.200 0.225 0.000 1.017 324 S HN 0.703 nan 8.310 nan 0.000 0.482 325 F N 2.941 123.076 119.950 0.310 0.000 2.605 325 F HA 0.539 5.065 4.527 -0.001 0.000 0.320 325 F C 0.546 176.534 175.800 0.313 0.000 1.159 325 F CA 0.072 58.208 58.000 0.227 0.000 0.999 325 F CB 1.173 40.164 39.000 -0.016 0.000 1.258 325 F HN 0.773 nan 8.300 nan 0.000 0.464 326 G N 3.042 111.597 108.800 -0.408 0.000 2.203 326 G HA2 0.115 4.074 3.960 -0.001 0.000 0.263 326 G HA3 0.115 4.074 3.960 -0.001 0.000 0.263 326 G C 1.120 176.052 174.900 0.054 0.000 1.012 326 G CA 0.905 45.840 45.100 -0.274 0.000 0.749 326 G HN 2.368 nan 8.290 nan 0.000 0.512 327 G N -2.619 106.194 108.800 0.022 0.000 2.141 327 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.231 327 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.231 327 G C 0.132 174.828 174.900 -0.339 0.000 0.984 327 G CA 0.354 45.368 45.100 -0.143 0.000 0.660 327 G HN 1.244 nan 8.290 nan 0.000 0.525 328 F N 0.925 120.900 119.950 0.042 0.000 2.495 328 F HA 0.587 5.114 4.527 -0.001 0.000 0.327 328 F C 0.695 176.540 175.800 0.074 0.000 1.103 328 F CA -0.647 57.352 58.000 -0.002 0.000 0.949 328 F CB 2.177 41.109 39.000 -0.114 0.000 1.142 328 F HN -0.073 nan 8.300 nan 0.000 0.457 329 T N 4.025 118.649 114.554 0.116 0.000 2.729 329 T HA 0.324 4.673 4.350 -0.001 0.000 0.296 329 T C -0.516 174.154 174.700 -0.050 0.000 0.928 329 T CA -0.076 62.063 62.100 0.064 0.000 1.045 329 T CB -0.255 68.616 68.868 0.005 0.000 0.902 329 T HN 0.208 nan 8.240 nan 0.000 0.500 330 F N 2.912 122.622 119.950 -0.399 0.000 2.404 330 F HA 0.429 4.955 4.527 -0.001 0.000 0.345 330 F C 1.056 176.620 175.800 -0.393 0.000 1.110 330 F CA -0.750 56.906 58.000 -0.573 0.000 1.130 330 F CB 1.152 39.334 39.000 -1.365 0.000 1.129 330 F HN 0.191 nan 8.300 nan 0.000 0.500 331 K N 3.401 123.823 120.400 0.037 0.000 2.507 331 K HA 0.318 4.638 4.320 -0.001 0.000 0.252 331 K C -0.726 175.966 176.600 0.154 0.000 0.943 331 K CA -0.941 55.394 56.287 0.080 0.000 0.808 331 K CB 2.438 34.947 32.500 0.015 0.000 1.142 331 K HN 0.564 nan 8.250 nan 0.000 0.426 332 R N 1.587 122.163 120.500 0.126 0.000 2.347 332 R HA 0.047 4.386 4.340 -0.001 0.000 0.304 332 R C 0.659 176.864 176.300 -0.158 0.000 1.072 332 R CA 0.406 56.372 56.100 -0.223 0.000 0.980 332 R CB 0.478 30.633 30.300 -0.241 0.000 0.986 332 R HN 0.772 nan 8.270 nan 0.000 0.448 333 T N -1.178 113.249 114.554 -0.211 0.000 2.990 333 T HA 0.238 4.587 4.350 -0.001 0.000 0.250 333 T C 0.318 174.961 174.700 -0.096 0.000 1.041 333 T CA -0.176 61.859 62.100 -0.108 0.000 1.010 333 T CB 0.517 69.343 68.868 -0.069 0.000 1.003 333 T HN 0.309 nan 8.240 nan 0.000 0.499 334 S N -0.761 114.842 115.700 -0.162 0.000 2.570 334 S HA 0.694 5.164 4.470 -0.001 0.000 0.270 334 S C 0.126 174.634 174.600 -0.152 0.000 1.149 334 S CA -0.046 58.108 58.200 -0.076 0.000 0.837 334 S CB 1.425 64.652 63.200 0.045 0.000 1.124 334 S HN 1.109 nan 8.310 nan 0.000 0.465 335 G N 1.695 110.486 108.800 -0.015 0.000 2.693 335 G HA2 0.138 4.097 3.960 -0.001 0.000 0.226 335 G HA3 0.138 4.097 3.960 -0.001 0.000 0.226 335 G C -0.375 174.508 174.900 -0.029 0.000 1.354 335 G CA 0.013 45.118 45.100 0.008 0.000 0.873 335 G HN 2.000 nan 8.290 nan 0.000 0.562 336 S N -2.091 113.611 115.700 0.003 0.000 2.615 336 S HA 0.949 5.418 4.470 -0.001 0.000 0.268 336 S C -0.526 174.115 174.600 0.068 0.000 1.146 336 S CA 0.655 58.877 58.200 0.037 0.000 0.818 336 S CB 1.429 64.657 63.200 0.047 0.000 1.111 336 S HN 2.725 nan 8.310 nan 0.000 0.465 337 S N 0.093 115.852 115.700 0.098 0.000 2.607 337 S HA 0.835 5.305 4.470 -0.001 0.000 0.273 337 S C -0.639 174.000 174.600 0.066 0.000 1.148 337 S CA -0.913 57.353 58.200 0.110 0.000 0.833 337 S CB 0.905 64.228 63.200 0.204 0.000 1.130 337 S HN 1.643 nan 8.310 nan 0.000 0.470 338 I N -1.426 119.151 120.570 0.012 0.000 3.023 338 I HA 0.745 4.914 4.170 -0.001 0.000 0.312 338 I C -1.046 174.966 176.117 -0.175 0.000 1.056 338 I CA -1.252 60.015 61.300 -0.056 0.000 1.033 338 I CB 1.795 39.773 38.000 -0.037 0.000 1.233 338 I HN 0.606 nan 8.210 nan 0.000 0.462 339 K N 2.099 122.356 120.400 -0.238 0.000 2.259 339 K HA 0.633 4.952 4.320 -0.001 0.000 0.249 339 K C -1.018 175.467 176.600 -0.193 0.000 0.942 339 K CA -0.903 55.170 56.287 -0.356 0.000 0.816 339 K CB 2.572 34.812 32.500 -0.433 0.000 1.155 339 K HN 0.539 nan 8.250 nan 0.000 0.428 340 R N 2.067 122.464 120.500 -0.171 0.000 2.515 340 R HA 0.105 4.445 4.340 -0.001 0.000 0.291 340 R C -1.360 174.884 176.300 -0.093 0.000 1.046 340 R CA -0.510 55.528 56.100 -0.103 0.000 0.914 340 R CB 1.757 32.013 30.300 -0.074 0.000 1.191 340 R HN 0.795 nan 8.270 nan 0.000 0.435 341 E N 2.903 123.059 120.200 -0.073 0.000 2.324 341 E HA 0.039 4.388 4.350 -0.001 0.000 0.271 341 E C -1.000 175.576 176.600 -0.040 0.000 1.028 341 E CA 0.444 56.810 56.400 -0.055 0.000 0.890 341 E CB 0.819 30.493 29.700 -0.044 0.000 1.004 341 E HN 0.454 nan 8.360 nan 0.000 0.431 342 E N 3.093 123.273 120.200 -0.033 0.000 2.340 342 E HA 0.189 4.538 4.350 -0.001 0.000 0.273 342 E C -1.262 175.330 176.600 -0.014 0.000 0.891 342 E CA -0.813 55.573 56.400 -0.023 0.000 0.757 342 E CB 1.621 31.307 29.700 -0.024 0.000 1.231 342 E HN 0.488 nan 8.360 nan 0.000 0.439 343 E N 1.858 122.052 120.200 -0.009 0.000 2.115 343 E HA 0.270 4.620 4.350 -0.001 0.000 0.282 343 E C -0.307 176.293 176.600 0.000 0.000 0.987 343 E CA -0.498 55.899 56.400 -0.004 0.000 0.797 343 E CB 1.412 31.109 29.700 -0.004 0.000 1.086 343 E HN 0.232 nan 8.360 nan 0.000 0.397 344 V N 1.000 120.917 119.914 0.005 0.000 2.630 344 V HA 0.535 4.654 4.120 -0.001 0.000 0.305 344 V C -0.192 175.910 176.094 0.014 0.000 1.046 344 V CA -1.058 61.249 62.300 0.011 0.000 0.934 344 V CB 1.561 33.396 31.823 0.019 0.000 1.003 344 V HN 0.573 nan 8.190 nan 0.000 0.451 345 L N 4.034 125.266 121.223 0.015 0.000 2.287 345 L HA 0.530 4.869 4.340 -0.001 0.000 0.287 345 L C 0.862 177.745 176.870 0.021 0.000 1.022 345 L CA -0.216 54.633 54.840 0.014 0.000 0.814 345 L CB 2.026 44.092 42.059 0.010 0.000 1.217 345 L HN 1.124 nan 8.230 nan 0.000 0.420 346 T N -0.146 114.418 114.554 0.016 0.000 2.754 346 T HA 0.156 4.506 4.350 -0.001 0.000 0.286 346 T C 1.325 176.037 174.700 0.020 0.000 0.997 346 T CA -0.005 62.107 62.100 0.019 0.000 0.982 346 T CB 1.393 70.254 68.868 -0.012 0.000 1.027 346 T HN 0.670 nan 8.240 nan 0.000 0.529 347 G N 0.075 108.894 108.800 0.031 0.000 2.625 347 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.214 347 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.214 347 G C 1.043 175.954 174.900 0.018 0.000 1.132 347 G CA 0.114 45.237 45.100 0.038 0.000 0.782 347 G HN 0.747 nan 8.290 nan 0.000 0.538 348 N N -0.071 118.627 118.700 -0.003 0.000 2.338 348 N HA 0.211 4.950 4.740 -0.001 0.000 0.251 348 N C 0.935 176.438 175.510 -0.010 0.000 1.199 348 N CA -0.419 52.625 53.050 -0.010 0.000 0.879 348 N CB -0.244 38.227 38.487 -0.026 0.000 1.159 348 N HN 0.117 nan 8.380 nan 0.000 0.514 349 L N -0.610 120.611 121.223 -0.003 0.000 4.001 349 L HA -0.291 4.048 4.340 -0.001 0.000 0.413 349 L C 0.009 176.875 176.870 -0.008 0.000 1.185 349 L CA 0.559 55.398 54.840 -0.003 0.000 0.963 349 L CB -1.508 40.550 42.059 -0.001 0.000 1.976 349 L HN 0.493 nan 8.230 nan 0.000 0.939 350 Q N 0.593 120.386 119.800 -0.013 0.000 2.256 350 Q HA 0.344 4.683 4.340 -0.001 0.000 0.254 350 Q C 0.005 176.001 176.000 -0.007 0.000 0.916 350 Q CA -0.329 55.465 55.803 -0.015 0.000 0.932 350 Q CB 1.398 30.119 28.738 -0.028 0.000 1.207 350 Q HN 0.154 nan 8.270 nan 0.000 0.426 351 T N 4.876 119.428 114.554 -0.005 0.000 2.832 351 T HA 0.385 4.734 4.350 -0.001 0.000 0.296 351 T C -0.315 174.387 174.700 0.003 0.000 0.968 351 T CA -0.216 61.884 62.100 0.000 0.000 1.107 351 T CB 0.215 69.082 68.868 -0.001 0.000 0.916 351 T HN 0.453 nan 8.240 nan 0.000 0.517 352 L N 3.239 124.467 121.223 0.008 0.000 2.362 352 L HA 0.507 4.846 4.340 -0.001 0.000 0.275 352 L C 0.238 177.115 176.870 0.011 0.000 0.998 352 L CA -0.896 53.952 54.840 0.014 0.000 0.820 352 L CB 1.973 44.046 42.059 0.024 0.000 1.270 352 L HN 0.431 nan 8.230 nan 0.000 0.415 353 K N 5.206 125.612 120.400 0.010 0.000 2.263 353 K HA 0.522 4.842 4.320 -0.001 0.000 0.282 353 K C -0.774 175.828 176.600 0.004 0.000 1.089 353 K CA -0.350 55.939 56.287 0.003 0.000 0.907 353 K CB 0.564 33.065 32.500 0.001 0.000 1.148 353 K HN 0.560 nan 8.250 nan 0.000 0.470 354 I N 0.286 120.853 120.570 -0.004 0.000 2.740 354 I HA 0.508 4.678 4.170 -0.001 0.000 0.303 354 I C -0.679 175.419 176.117 -0.033 0.000 1.044 354 I CA -1.322 59.971 61.300 -0.012 0.000 1.064 354 I CB 1.990 39.984 38.000 -0.009 0.000 1.249 354 I HN 0.320 nan 8.210 nan 0.000 0.433 355 R N 3.614 124.087 120.500 -0.046 0.000 2.205 355 R HA 0.467 4.806 4.340 -0.001 0.000 0.342 355 R C -0.986 175.261 176.300 -0.089 0.000 1.058 355 R CA -0.652 55.397 56.100 -0.086 0.000 0.904 355 R CB 1.353 31.588 30.300 -0.109 0.000 1.089 355 R HN 0.493 nan 8.270 nan 0.000 0.471 356 V N 4.930 124.786 119.914 -0.097 0.000 2.455 356 V HA 0.019 4.138 4.120 -0.001 0.000 0.273 356 V C 0.657 176.675 176.094 -0.127 0.000 1.045 356 V CA -0.165 62.093 62.300 -0.070 0.000 0.976 356 V CB 0.464 32.258 31.823 -0.050 0.000 0.993 356 V HN 0.657 nan 8.190 nan 0.000 0.475 357 H N 4.413 123.400 119.070 -0.137 0.000 2.690 357 H HA 0.330 4.885 4.556 -0.001 0.000 0.314 357 H C -0.238 175.056 175.328 -0.058 0.000 1.069 357 H CA -0.190 55.793 56.048 -0.109 0.000 1.436 357 H CB 1.157 30.826 29.762 -0.155 0.000 1.462 357 H HN 0.676 nan 8.280 nan 0.000 0.511 358 E N 2.017 122.235 120.200 0.030 0.000 2.145 358 E HA 0.510 4.860 4.350 -0.001 0.000 0.270 358 E C -0.110 176.530 176.600 0.065 0.000 0.906 358 E CA -0.798 55.623 56.400 0.035 0.000 0.761 358 E CB 2.162 31.862 29.700 0.001 0.000 1.116 358 E HN 0.896 nan 8.360 nan 0.000 0.408 359 G N 2.028 110.880 108.800 0.087 0.000 2.348 359 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.606 359 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.606 359 G C -1.678 173.308 174.900 0.144 0.000 1.466 359 G CA -1.202 43.965 45.100 0.112 0.000 0.950 359 G HN 0.442 nan 8.290 nan 0.000 0.657 360 Y N 1.375 121.709 120.300 0.057 0.000 2.526 360 Y HA 0.564 5.113 4.550 -0.001 0.000 0.330 360 Y C 0.417 176.347 175.900 0.049 0.000 1.156 360 Y CA 0.641 58.776 58.100 0.059 0.000 1.419 360 Y CB 0.690 39.173 38.460 0.037 0.000 1.250 360 Y HN 0.615 nan 8.280 nan 0.000 0.540 361 E N 4.691 124.393 120.200 -0.830 0.000 2.343 361 E HA 0.210 4.560 4.350 -0.001 0.000 0.278 361 E C -1.671 174.416 176.600 -0.855 0.000 0.910 361 E CA -1.006 54.935 56.400 -0.765 0.000 0.757 361 E CB 2.168 31.687 29.700 -0.302 0.000 1.218 361 E HN 0.677 nan 8.360 nan 0.000 0.435 362 E N 2.580 122.313 120.200 -0.779 0.000 2.199 362 E HA 0.502 4.852 4.350 -0.001 0.000 0.269 362 E C -1.505 174.764 176.600 -0.552 0.000 0.899 362 E CA -0.539 55.603 56.400 -0.430 0.000 0.772 362 E CB 0.994 30.579 29.700 -0.190 0.000 1.155 362 E HN 0.257 nan 8.360 nan 0.000 0.408 363 F N 0.977 120.899 119.950 -0.046 0.000 2.576 363 F HA 0.307 4.833 4.527 -0.001 0.000 0.313 363 F C 0.722 176.435 175.800 -0.144 0.000 1.078 363 F CA -0.647 57.309 58.000 -0.072 0.000 0.921 363 F CB 2.113 41.085 39.000 -0.047 0.000 1.232 363 F HN 0.385 nan 8.300 nan 0.000 0.459 367 G N 2.482 111.243 108.800 -0.065 0.000 2.705 367 G HA2 0.581 4.540 3.960 -0.001 0.000 0.299 367 G HA3 0.581 4.540 3.960 -0.001 0.000 0.299 367 G C 0.367 175.106 174.900 -0.268 0.000 1.315 367 G CA -0.536 44.262 45.100 -0.503 0.000 1.045 367 G HN 0.614 nan 8.290 nan 0.000 0.517 368 K N -0.785 119.438 120.400 -0.295 0.000 2.097 368 K HA 0.018 4.337 4.320 -0.001 0.000 0.205 368 K C 1.928 178.460 176.600 -0.113 0.000 1.050 368 K CA 0.900 57.087 56.287 -0.167 0.000 0.938 368 K CB 0.081 32.489 32.500 -0.153 0.000 0.718 368 K HN 0.223 nan 8.250 nan 0.000 0.442 369 R N -1.036 119.395 120.500 -0.114 0.000 2.509 369 R HA 0.298 4.638 4.340 -0.001 0.000 0.297 369 R C -0.548 175.753 176.300 0.002 0.000 0.951 369 R CA -0.012 56.059 56.100 -0.048 0.000 1.103 369 R CB 1.756 32.031 30.300 -0.042 0.000 1.283 369 R HN -0.004 nan 8.270 nan 0.000 0.534 370 A N 0.607 123.450 122.820 0.039 0.000 2.604 370 A HA 0.549 4.868 4.320 -0.001 0.000 0.295 370 A C -0.600 177.085 177.584 0.168 0.000 1.067 370 A CA -0.541 51.565 52.037 0.115 0.000 0.683 370 A CB 1.607 20.718 19.000 0.186 0.000 1.281 370 A HN 0.063 nan 8.150 nan 0.000 0.407 371 T N -1.446 113.159 114.554 0.084 0.000 2.901 371 T HA 0.997 5.346 4.350 -0.001 0.000 0.293 371 T C -0.313 174.362 174.700 -0.042 0.000 1.084 371 T CA -0.103 62.022 62.100 0.042 0.000 1.008 371 T CB 1.740 70.609 68.868 0.001 0.000 1.170 371 T HN 2.477 nan 8.240 nan 0.000 0.509 372 A N 0.861 123.615 122.820 -0.110 0.000 2.609 372 A HA 0.797 5.117 4.320 -0.001 0.000 0.291 372 A C -1.504 176.001 177.584 -0.132 0.000 1.096 372 A CA -1.080 50.871 52.037 -0.145 0.000 0.684 372 A CB 1.202 20.056 19.000 -0.242 0.000 1.282 372 A HN 0.940 nan 8.150 nan 0.000 0.412 373 I N 0.822 121.337 120.570 -0.093 0.000 2.433 373 I HA 0.512 4.681 4.170 -0.001 0.000 0.292 373 I C -1.154 174.943 176.117 -0.033 0.000 1.001 373 I CA -0.739 60.528 61.300 -0.056 0.000 1.119 373 I CB 1.775 39.761 38.000 -0.023 0.000 1.289 373 I HN 0.529 nan 8.210 nan 0.000 0.438 374 L N 7.125 128.354 121.223 0.010 0.000 2.356 374 L HA 0.560 4.899 4.340 -0.001 0.000 0.277 374 L C -0.750 176.209 176.870 0.148 0.000 0.996 374 L CA -0.186 54.702 54.840 0.080 0.000 0.822 374 L CB 1.385 43.498 42.059 0.091 0.000 1.256 374 L HN 0.503 nan 8.230 nan 0.000 0.413 375 R N 4.342 124.932 120.500 0.149 0.000 2.460 375 R HA 0.616 4.955 4.340 -0.001 0.000 0.303 375 R C -0.948 175.479 176.300 0.212 0.000 0.968 375 R CA -0.757 55.445 56.100 0.169 0.000 0.889 375 R CB 1.691 32.143 30.300 0.253 0.000 1.123 375 R HN 0.568 nan 8.270 nan 0.000 0.455 376 K N 1.709 122.216 120.400 0.179 0.000 2.508 376 K HA 0.722 5.041 4.320 -0.001 0.000 0.260 376 K C -1.686 175.024 176.600 0.184 0.000 0.949 376 K CA -0.538 55.882 56.287 0.222 0.000 0.834 376 K CB 2.247 34.944 32.500 0.329 0.000 1.365 376 K HN 0.653 nan 8.250 nan 0.000 0.437 377 A N 0.822 123.755 122.820 0.188 0.000 2.539 377 A HA 0.536 4.856 4.320 -0.001 0.000 0.272 377 A C -0.969 176.684 177.584 0.115 0.000 1.286 377 A CA -0.623 51.519 52.037 0.175 0.000 0.792 377 A CB 0.819 19.933 19.000 0.191 0.000 1.355 377 A HN 0.602 nan 8.150 nan 0.000 0.472 378 T N 2.310 116.919 114.554 0.092 0.000 2.736 378 T HA 0.240 4.589 4.350 -0.001 0.000 0.275 378 T C 0.183 174.908 174.700 0.042 0.000 0.962 378 T CA 0.660 62.794 62.100 0.057 0.000 1.214 378 T CB -0.696 68.198 68.868 0.043 0.000 0.904 378 T HN 0.579 nan 8.240 nan 0.000 0.529 379 R N 1.155 121.672 120.500 0.029 0.000 3.322 379 R HA -0.193 4.146 4.340 -0.001 0.000 0.253 379 R C 0.177 176.501 176.300 0.040 0.000 0.987 379 R CA 0.488 56.602 56.100 0.024 0.000 0.666 379 R CB -1.323 28.983 30.300 0.010 0.000 1.072 379 R HN 0.618 nan 8.270 nan 0.000 0.447 380 R N 0.704 121.249 120.500 0.074 0.000 2.522 380 R HA 0.275 4.615 4.340 -0.001 0.000 0.273 380 R C -1.269 175.128 176.300 0.162 0.000 1.133 380 R CA -0.743 55.411 56.100 0.090 0.000 0.969 380 R CB 1.294 31.635 30.300 0.069 0.000 1.235 380 R HN 0.175 nan 8.270 nan 0.000 0.433 381 L N 5.785 127.144 121.223 0.227 0.000 2.281 381 L HA 0.247 4.586 4.340 -0.001 0.000 0.285 381 L C 0.213 177.217 176.870 0.224 0.000 1.074 381 L CA -0.207 54.802 54.840 0.283 0.000 0.817 381 L CB 1.470 43.791 42.059 0.438 0.000 1.168 381 L HN 0.644 nan 8.230 nan 0.000 0.434 382 V N 3.883 123.919 119.914 0.203 0.000 2.426 382 V HA 0.078 4.197 4.120 -0.001 0.000 0.242 382 V C 0.493 176.680 176.094 0.154 0.000 1.036 382 V CA 0.887 63.290 62.300 0.172 0.000 1.044 382 V CB -0.187 31.759 31.823 0.206 0.000 0.688 382 V HN 0.915 nan 8.190 nan 0.000 0.462 383 Q N -0.921 118.972 119.800 0.154 0.000 2.479 383 Q HA 0.543 4.882 4.340 -0.001 0.000 0.276 383 Q C -2.296 173.757 176.000 0.088 0.000 0.989 383 Q CA -0.546 55.325 55.803 0.114 0.000 0.864 383 Q CB 2.219 31.012 28.738 0.093 0.000 1.444 383 Q HN 0.212 nan 8.270 nan 0.000 0.388 384 L N 4.140 125.391 121.223 0.045 0.000 2.438 384 L HA 0.670 5.009 4.340 -0.001 0.000 0.270 384 L C -1.919 174.934 176.870 -0.030 0.000 0.972 384 L CA -0.259 54.577 54.840 -0.006 0.000 0.831 384 L CB 1.963 43.995 42.059 -0.045 0.000 1.273 384 L HN 0.709 nan 8.230 nan 0.000 0.405 385 I N 5.662 126.209 120.570 -0.038 0.000 2.389 385 I HA 0.538 4.707 4.170 -0.001 0.000 0.288 385 I C -0.814 175.264 176.117 -0.066 0.000 0.999 385 I CA -0.905 60.369 61.300 -0.044 0.000 1.129 385 I CB 1.863 39.848 38.000 -0.025 0.000 1.288 385 I HN 0.240 nan 8.210 nan 0.000 0.444 386 V N 4.317 124.188 119.914 -0.071 0.000 2.513 386 V HA 0.461 4.580 4.120 -0.001 0.000 0.299 386 V C -0.062 176.004 176.094 -0.045 0.000 1.035 386 V CA -0.527 61.729 62.300 -0.074 0.000 0.889 386 V CB 1.815 33.584 31.823 -0.090 0.000 0.988 386 V HN 0.764 nan 8.190 nan 0.000 0.440 387 S N 2.342 118.023 115.700 -0.032 0.000 2.519 387 S HA 0.890 5.360 4.470 -0.001 0.000 0.309 387 S C -0.127 174.472 174.600 -0.002 0.000 1.100 387 S CA 0.091 58.280 58.200 -0.017 0.000 1.059 387 S CB 1.249 64.439 63.200 -0.017 0.000 1.008 387 S HN 1.270 nan 8.310 nan 0.000 0.478 388 G N 2.690 111.490 108.800 0.000 0.000 2.692 388 G HA2 0.383 4.342 3.960 -0.001 0.000 0.291 388 G HA3 0.383 4.342 3.960 -0.001 0.000 0.291 388 G C -0.249 174.653 174.900 0.004 0.000 1.423 388 G CA -0.699 44.407 45.100 0.011 0.000 0.843 388 G HN 0.621 nan 8.290 nan 0.000 0.486 389 K N -0.848 119.554 120.400 0.004 0.000 2.228 389 K HA 0.129 4.448 4.320 -0.001 0.000 0.202 389 K C 0.041 176.640 176.600 -0.000 0.000 1.051 389 K CA 1.530 57.816 56.287 -0.002 0.000 0.960 389 K CB 0.072 32.568 32.500 -0.007 0.000 0.743 389 K HN 0.742 nan 8.250 nan 0.000 0.458 390 D N -2.326 118.077 120.400 0.004 0.000 2.653 390 D HA -0.055 4.585 4.640 -0.001 0.000 0.258 390 D C 0.192 176.499 176.300 0.011 0.000 1.252 390 D CA -0.827 53.176 54.000 0.005 0.000 0.777 390 D CB 0.716 41.518 40.800 0.004 0.000 1.339 390 D HN -0.042 nan 8.370 nan 0.000 0.422 391 E N 0.176 120.383 120.200 0.012 0.000 2.150 391 E HA -0.309 4.041 4.350 -0.001 0.000 0.193 391 E C 1.455 178.075 176.600 0.033 0.000 0.985 391 E CA 0.982 57.393 56.400 0.018 0.000 0.814 391 E CB 0.058 29.768 29.700 0.016 0.000 0.752 391 E HN 0.604 nan 8.360 nan 0.000 0.466 392 Q N 0.564 120.382 119.800 0.029 0.000 2.096 392 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 392 Q C 2.152 178.179 176.000 0.045 0.000 0.982 392 Q CA 2.129 57.953 55.803 0.034 0.000 0.850 392 Q CB 0.015 28.765 28.738 0.019 0.000 0.901 392 Q HN 0.262 nan 8.270 nan 0.000 0.422 393 S N 0.442 116.166 115.700 0.040 0.000 2.402 393 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 393 S C 1.842 176.496 174.600 0.090 0.000 1.021 393 S CA 0.988 59.225 58.200 0.062 0.000 0.974 393 S CB -0.171 63.053 63.200 0.041 0.000 0.800 393 S HN 0.361 nan 8.310 nan 0.000 0.484 394 I N 1.868 122.470 120.570 0.054 0.000 2.179 394 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 394 I C 2.767 178.906 176.117 0.036 0.000 1.088 394 I CA 1.123 62.440 61.300 0.029 0.000 1.357 394 I CB -0.560 37.440 38.000 -0.000 0.000 1.051 394 I HN 0.266 nan 8.210 nan 0.000 0.409 395 A N 0.613 123.479 122.820 0.077 0.000 1.883 395 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 395 A C 2.191 179.867 177.584 0.153 0.000 1.186 395 A CA 1.976 54.113 52.037 0.166 0.000 0.624 395 A CB -0.732 18.386 19.000 0.196 0.000 0.822 395 A HN 0.469 nan 8.150 nan 0.000 0.444 396 E N -0.311 119.957 120.200 0.114 0.000 2.097 396 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 396 E C 2.303 178.973 176.600 0.118 0.000 1.000 396 E CA 1.207 57.687 56.400 0.133 0.000 0.804 396 E CB -0.337 29.464 29.700 0.168 0.000 0.740 396 E HN 0.647 nan 8.360 nan 0.000 0.454 397 A N 0.985 123.834 122.820 0.048 0.000 1.898 397 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 397 A C 2.193 179.612 177.584 -0.274 0.000 1.181 397 A CA 1.119 52.950 52.037 -0.343 0.000 0.620 397 A CB -0.572 18.228 19.000 -0.333 0.000 0.819 397 A HN 0.138 nan 8.150 nan 0.000 0.442 398 I N -0.289 120.205 120.570 -0.127 0.000 2.163 398 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 398 I C 2.313 178.392 176.117 -0.065 0.000 1.085 398 I CA 1.438 62.656 61.300 -0.137 0.000 1.347 398 I CB -0.414 37.477 38.000 -0.182 0.000 1.044 398 I HN 0.301 nan 8.210 nan 0.000 0.408 399 I N 0.098 120.710 120.570 0.070 0.000 2.118 399 I HA -0.318 3.851 4.170 -0.001 0.000 0.241 399 I C 2.549 178.680 176.117 0.023 0.000 1.070 399 I CA 1.525 62.848 61.300 0.039 0.000 1.327 399 I CB -0.490 37.520 38.000 0.018 0.000 1.034 399 I HN 0.027 nan 8.210 nan 0.000 0.405 400 V N 0.983 120.905 119.914 0.014 0.000 2.287 400 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 400 V C 1.690 177.901 176.094 0.196 0.000 1.053 400 V CA 1.430 63.785 62.300 0.093 0.000 1.027 400 V CB -1.196 30.630 31.823 0.004 0.000 0.646 400 V HN 0.485 nan 8.190 nan 0.000 0.447 404 F N 2.907 122.929 119.950 0.120 0.000 2.202 404 F HA -0.184 4.342 4.527 -0.001 0.000 0.301 404 F C 2.510 178.263 175.800 -0.079 0.000 1.082 404 F CA 2.197 60.131 58.000 -0.110 0.000 1.313 404 F CB 0.042 38.999 39.000 -0.071 0.000 1.024 404 F HN 0.302 nan 8.300 nan 0.000 0.495 405 S N -0.292 115.485 115.700 0.127 0.000 2.447 405 S HA -0.223 4.247 4.470 -0.001 0.000 0.233 405 S C 1.145 175.749 174.600 0.006 0.000 1.006 405 S CA 0.952 59.210 58.200 0.098 0.000 0.957 405 S CB -0.557 62.800 63.200 0.262 0.000 0.773 405 S HN 0.682 nan 8.310 nan 0.000 0.507 406 Q N 0.097 119.896 119.800 -0.002 0.000 2.481 406 Q HA -0.169 4.170 4.340 -0.001 0.000 0.258 406 Q C -0.782 175.249 176.000 0.052 0.000 0.961 406 Q CA 0.971 56.774 55.803 0.001 0.000 1.121 406 Q CB -1.876 26.817 28.738 -0.075 0.000 1.503 406 Q HN 0.744 nan 8.270 nan 0.000 0.544 407 E N 0.491 120.754 120.200 0.105 0.000 2.413 407 E HA -0.066 4.283 4.350 -0.001 0.000 0.263 407 E C 0.804 177.440 176.600 0.061 0.000 1.015 407 E CA 0.179 56.623 56.400 0.074 0.000 0.916 407 E CB 0.588 30.333 29.700 0.075 0.000 0.947 407 E HN 0.162 nan 8.360 nan 0.000 0.440 408 D N 1.881 122.291 120.400 0.017 0.000 2.149 408 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 408 D C 0.415 176.732 176.300 0.029 0.000 0.990 408 D CA 0.731 54.742 54.000 0.020 0.000 0.839 408 D CB 0.151 40.949 40.800 -0.003 0.000 0.948 408 D HN 0.337 nan 8.370 nan 0.000 0.460 412 K N 1.824 122.307 120.400 0.139 0.000 2.362 412 K HA 0.192 4.511 4.320 -0.001 0.000 0.200 412 K C 1.687 178.383 176.600 0.160 0.000 1.046 412 K CA 1.238 57.594 56.287 0.115 0.000 0.952 412 K CB -0.142 32.403 32.500 0.075 0.000 0.753 412 K HN 0.424 nan 8.250 nan 0.000 0.466 413 A N 0.962 123.931 122.820 0.248 0.000 2.208 413 A HA 0.041 4.361 4.320 -0.001 0.000 0.209 413 A C 0.843 178.693 177.584 0.444 0.000 1.161 413 A CA -0.037 52.201 52.037 0.334 0.000 0.782 413 A CB 0.008 19.209 19.000 0.334 0.000 0.816 413 A HN -0.019 nan 8.150 nan 0.000 0.477 414 V N 2.365 122.470 119.914 0.318 0.000 2.585 414 V HA 0.121 4.241 4.120 -0.001 0.000 0.296 414 V C 0.177 176.275 176.094 0.006 0.000 1.035 414 V CA 0.121 62.409 62.300 -0.019 0.000 1.084 414 V CB 0.303 31.990 31.823 -0.226 0.000 0.953 414 V HN 0.401 nan 8.190 nan 0.000 0.483 415 R N 3.647 124.168 120.500 0.035 0.000 2.387 415 R HA 0.659 4.998 4.340 -0.001 0.000 0.314 415 R C 0.438 176.749 176.300 0.019 0.000 0.958 415 R CA 0.318 56.461 56.100 0.073 0.000 0.846 415 R CB 1.241 31.630 30.300 0.147 0.000 1.147 415 R HN 1.101 nan 8.270 nan 0.000 0.447 416 G N 2.754 111.547 108.800 -0.012 0.000 2.782 416 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.228 416 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.228 416 G C -0.994 173.855 174.900 -0.085 0.000 1.372 416 G CA -0.688 44.392 45.100 -0.034 0.000 0.862 416 G HN 0.498 nan 8.290 nan 0.000 0.547 417 D N -0.257 120.092 120.400 -0.084 0.000 2.313 417 D HA 0.546 5.185 4.640 -0.001 0.000 0.247 417 D C 0.650 176.864 176.300 -0.143 0.000 1.094 417 D CA 0.017 53.957 54.000 -0.099 0.000 0.925 417 D CB 1.065 41.818 40.800 -0.079 0.000 1.188 417 D HN 0.472 nan 8.370 nan 0.000 0.430 418 L N 2.476 123.622 121.223 -0.129 0.000 2.280 418 L HA 0.376 4.715 4.340 -0.001 0.000 0.287 418 L C 0.564 177.363 176.870 -0.118 0.000 1.023 418 L CA -0.385 54.377 54.840 -0.131 0.000 0.819 418 L CB 0.720 42.758 42.059 -0.034 0.000 1.212 418 L HN 0.181 nan 8.230 nan 0.000 0.420 419 N N 3.129 121.682 118.700 -0.246 0.000 2.466 419 N HA 0.200 4.939 4.740 -0.001 0.000 0.272 419 N C -0.464 174.950 175.510 -0.161 0.000 1.455 419 N CA -0.158 52.793 53.050 -0.166 0.000 0.875 419 N CB 0.632 39.022 38.487 -0.161 0.000 1.372 419 N HN 0.338 nan 8.380 nan 0.000 0.492 420 F N 0.761 120.716 119.950 0.007 0.000 2.553 420 F HA 0.139 4.665 4.527 -0.001 0.000 0.356 420 F C 1.084 176.891 175.800 0.013 0.000 1.142 420 F CA 0.044 58.052 58.000 0.014 0.000 1.322 420 F CB 0.758 39.773 39.000 0.025 0.000 1.126 420 F HN -0.290 nan 8.300 nan 0.000 0.599 421 V N 2.785 122.838 119.914 0.232 0.000 2.823 421 V HA 0.276 4.396 4.120 -0.001 0.000 0.312 421 V C -0.274 175.883 176.094 0.104 0.000 1.072 421 V CA -1.144 61.228 62.300 0.120 0.000 0.937 421 V CB 2.067 33.932 31.823 0.069 0.000 1.013 421 V HN 0.876 nan 8.190 nan 0.000 0.430 422 N N 3.014 121.749 118.700 0.058 0.000 2.476 422 N HA 0.322 5.061 4.740 -0.001 0.000 0.287 422 N C 0.988 176.514 175.510 0.026 0.000 1.262 422 N CA -0.816 52.254 53.050 0.033 0.000 0.980 422 N CB 1.218 39.710 38.487 0.008 0.000 1.163 422 N HN 0.501 nan 8.380 nan 0.000 0.592 423 R N -0.787 119.722 120.500 0.014 0.000 2.170 423 R HA -0.175 4.165 4.340 -0.001 0.000 0.242 423 R C 1.453 177.759 176.300 0.010 0.000 1.145 423 R CA 1.821 57.927 56.100 0.011 0.000 0.984 423 R CB -0.447 29.856 30.300 0.004 0.000 0.869 423 R HN 0.750 nan 8.270 nan 0.000 0.455 424 A N -0.374 122.451 122.820 0.008 0.000 2.308 424 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 424 A C 0.416 178.005 177.584 0.009 0.000 1.216 424 A CA 0.205 52.246 52.037 0.007 0.000 0.864 424 A CB 0.250 19.252 19.000 0.003 0.000 0.902 424 A HN 0.527 nan 8.150 nan 0.000 0.499 425 N N -1.071 117.637 118.700 0.014 0.000 2.994 425 N HA -0.128 4.612 4.740 -0.001 0.000 0.246 425 N C -0.453 175.066 175.510 0.016 0.000 1.061 425 N CA 1.005 54.064 53.050 0.016 0.000 0.845 425 N CB -1.602 36.891 38.487 0.010 0.000 1.119 425 N HN 0.737 nan 8.380 nan 0.000 0.551 426 Q N 0.106 119.917 119.800 0.018 0.000 2.205 426 Q HA 0.431 4.770 4.340 -0.001 0.000 0.249 426 Q C 0.197 176.217 176.000 0.033 0.000 0.948 426 Q CA -0.602 55.213 55.803 0.019 0.000 0.895 426 Q CB 1.414 30.160 28.738 0.012 0.000 1.249 426 Q HN 0.097 nan 8.270 nan 0.000 0.458 427 R N 1.192 121.712 120.500 0.034 0.000 2.489 427 R HA 0.126 4.465 4.340 -0.001 0.000 0.287 427 R C -0.318 176.018 176.300 0.060 0.000 1.053 427 R CA -0.093 56.040 56.100 0.054 0.000 1.036 427 R CB 0.216 30.542 30.300 0.044 0.000 0.966 427 R HN 0.480 nan 8.270 nan 0.000 0.432 428 L N 3.329 124.608 121.223 0.094 0.000 2.483 428 L HA -0.044 4.296 4.340 -0.001 0.000 0.275 428 L C 0.819 177.751 176.870 0.103 0.000 1.220 428 L CA -0.308 54.587 54.840 0.091 0.000 0.833 428 L CB -0.051 42.094 42.059 0.143 0.000 1.102 428 L HN 0.730 nan 8.230 nan 0.000 0.490 429 N N 2.021 120.780 118.700 0.099 0.000 2.381 429 N HA 0.162 4.901 4.740 -0.001 0.000 0.241 429 N C -2.561 173.046 175.510 0.162 0.000 1.279 429 N CA -1.284 51.837 53.050 0.119 0.000 0.896 429 N CB -0.366 38.188 38.487 0.113 0.000 1.118 429 N HN 0.207 nan 8.380 nan 0.000 0.438 433 Q N 1.468 121.389 119.800 0.202 0.000 2.030 433 Q HA -0.045 4.294 4.340 -0.001 0.000 0.204 433 Q C 1.897 177.988 176.000 0.151 0.000 0.986 433 Q CA 2.071 58.004 55.803 0.217 0.000 0.843 433 Q CB -0.269 28.584 28.738 0.192 0.000 0.904 433 Q HN 0.532 nan 8.270 nan 0.000 0.420 434 L N -0.614 120.689 121.223 0.133 0.000 2.017 434 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 434 L C 2.270 179.251 176.870 0.186 0.000 1.073 434 L CA 0.747 55.674 54.840 0.146 0.000 0.745 434 L CB -0.631 41.583 42.059 0.258 0.000 0.894 434 L HN 0.263 nan 8.230 nan 0.000 0.432 435 L N -0.151 121.160 121.223 0.146 0.000 1.990 435 L HA -0.231 4.108 4.340 -0.001 0.000 0.213 435 L C 2.836 179.668 176.870 -0.064 0.000 1.072 435 L CA 1.808 56.678 54.840 0.050 0.000 0.755 435 L CB -0.525 41.434 42.059 -0.165 0.000 0.889 435 L HN 0.146 nan 8.230 nan 0.000 0.432 436 R N -1.343 119.019 120.500 -0.231 0.000 2.115 436 R HA -0.186 4.153 4.340 -0.001 0.000 0.230 436 R C 2.212 178.269 176.300 -0.404 0.000 1.111 436 R CA 1.532 57.333 56.100 -0.498 0.000 0.976 436 R CB -1.380 28.235 30.300 -1.142 0.000 0.870 436 R HN 0.600 nan 8.270 nan 0.000 0.445 437 H N 0.141 119.030 119.070 -0.302 0.000 2.293 437 H HA -0.101 4.455 4.556 -0.001 0.000 0.300 437 H C 1.441 176.618 175.328 -0.252 0.000 1.082 437 H CA 1.941 57.882 56.048 -0.179 0.000 1.308 437 H CB -0.194 29.345 29.762 -0.371 0.000 1.375 437 H HN 0.068 nan 8.280 nan 0.000 0.495 438 F N 0.487 120.431 119.950 -0.011 0.000 2.367 438 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 438 F C 2.562 178.258 175.800 -0.173 0.000 1.094 438 F CA 0.764 58.697 58.000 -0.112 0.000 1.409 438 F CB -0.421 38.573 39.000 -0.011 0.000 1.064 438 F HN 0.265 nan 8.300 nan 0.000 0.528 439 Q N 0.257 120.060 119.800 0.005 0.000 2.170 439 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 439 Q C 2.109 178.056 176.000 -0.088 0.000 0.976 439 Q CA 1.175 56.944 55.803 -0.056 0.000 0.858 439 Q CB -0.130 28.561 28.738 -0.078 0.000 0.907 439 Q HN 0.398 nan 8.270 nan 0.000 0.433 440 K N 0.135 120.466 120.400 -0.116 0.000 2.025 440 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 440 K C 0.219 176.751 176.600 -0.114 0.000 1.049 440 K CA 1.004 57.232 56.287 -0.098 0.000 0.933 440 K CB 0.194 32.656 32.500 -0.065 0.000 0.714 440 K HN 0.025 nan 8.250 nan 0.000 0.438 441 D N -1.735 118.564 120.400 -0.168 0.000 2.613 441 D HA 0.234 4.873 4.640 -0.001 0.000 0.230 441 D C -0.995 175.232 176.300 -0.122 0.000 1.365 441 D CA -0.250 53.662 54.000 -0.147 0.000 0.976 441 D CB 1.589 42.308 40.800 -0.135 0.000 1.415 441 D HN 0.046 nan 8.370 nan 0.000 0.589 442 A N 3.892 126.596 122.820 -0.193 0.000 2.345 442 A HA 0.136 4.456 4.320 -0.001 0.000 0.225 442 A C 1.724 179.112 177.584 -0.327 0.000 1.243 442 A CA 0.035 51.880 52.037 -0.321 0.000 0.875 442 A CB -0.026 18.491 19.000 -0.804 0.000 0.929 442 A HN 0.517 nan 8.150 nan 0.000 0.502 443 K N -0.284 120.035 120.400 -0.136 0.000 2.044 443 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 443 K C 1.725 178.371 176.600 0.077 0.000 1.049 443 K CA 1.806 58.085 56.287 -0.014 0.000 0.927 443 K CB -0.303 32.205 32.500 0.013 0.000 0.713 443 K HN 0.316 nan 8.250 nan 0.000 0.443 444 V N 1.462 121.444 119.914 0.113 0.000 2.358 444 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 444 V C 2.162 178.372 176.094 0.194 0.000 1.047 444 V CA 1.367 63.768 62.300 0.169 0.000 1.035 444 V CB -0.448 31.504 31.823 0.216 0.000 0.658 444 V HN 0.257 nan 8.190 nan 0.000 0.452 445 L N -0.484 120.839 121.223 0.168 0.000 1.976 445 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 445 L C 2.277 179.324 176.870 0.294 0.000 1.071 445 L CA 2.200 57.092 54.840 0.085 0.000 0.746 445 L CB -0.805 41.054 42.059 -0.333 0.000 0.890 445 L HN 0.194 nan 8.230 nan 0.000 0.432 446 F N 0.002 119.958 119.950 0.012 0.000 2.102 446 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 446 F C 2.645 178.498 175.800 0.088 0.000 1.105 446 F CA 1.155 59.164 58.000 0.015 0.000 1.239 446 F CB -1.231 37.755 39.000 -0.022 0.000 0.991 446 F HN 0.261 nan 8.300 nan 0.000 0.474 447 Q N -0.341 119.626 119.800 0.278 0.000 2.364 447 Q HA -0.083 4.256 4.340 -0.001 0.000 0.207 447 Q C 1.205 177.303 176.000 0.163 0.000 0.970 447 Q CA 0.789 56.701 55.803 0.183 0.000 0.888 447 Q CB -0.376 28.444 28.738 0.137 0.000 0.951 447 Q HN 0.495 nan 8.270 nan 0.000 0.469 448 N N -0.975 117.842 118.700 0.196 0.000 2.184 448 N HA -0.026 4.713 4.740 -0.001 0.000 0.206 448 N C 0.962 176.575 175.510 0.173 0.000 1.151 448 N CA -0.176 52.967 53.050 0.155 0.000 0.878 448 N CB 0.299 38.870 38.487 0.139 0.000 1.014 448 N HN 0.352 nan 8.380 nan 0.000 0.512 449 W N 2.361 123.685 121.300 0.041 0.000 2.402 449 W HA -0.010 4.649 4.660 -0.001 0.000 0.286 449 W C 0.137 176.657 176.519 0.001 0.000 1.221 449 W CA 1.796 59.151 57.345 0.017 0.000 1.257 449 W CB 0.329 29.794 29.460 0.008 0.000 1.120 449 W HN -0.003 nan 8.180 nan 0.000 0.551 450 G N 1.669 110.519 108.800 0.084 0.000 2.885 450 G HA2 0.008 3.968 3.960 -0.001 0.000 0.685 450 G HA3 0.008 3.968 3.960 -0.001 0.000 0.685 450 G C -1.928 173.021 174.900 0.081 0.000 1.216 450 G CA -0.522 44.571 45.100 -0.013 0.000 0.790 450 G HN 0.162 nan 8.290 nan 0.000 0.631 451 I N 1.182 121.770 120.570 0.029 0.000 2.646 451 I HA 0.832 5.001 4.170 -0.001 0.000 0.299 451 I C -0.023 176.086 176.117 -0.014 0.000 1.036 451 I CA -0.737 60.572 61.300 0.014 0.000 1.074 451 I CB 1.850 39.840 38.000 -0.016 0.000 1.258 451 I HN 0.848 nan 8.210 nan 0.000 0.430 452 E N 3.880 124.068 120.200 -0.020 0.000 2.367 452 E HA 0.455 4.805 4.350 -0.001 0.000 0.273 452 E C -1.353 175.219 176.600 -0.048 0.000 0.903 452 E CA -0.910 55.486 56.400 -0.006 0.000 0.764 452 E CB 1.116 30.844 29.700 0.046 0.000 1.252 452 E HN 0.521 nan 8.360 nan 0.000 0.446 453 H N 0.819 119.895 119.070 0.010 0.000 2.815 453 H HA 0.253 4.809 4.556 -0.001 0.000 0.350 453 H C 0.106 175.438 175.328 0.007 0.000 1.080 453 H CA 0.422 56.475 56.048 0.007 0.000 1.433 453 H CB 0.543 30.307 29.762 0.005 0.000 1.432 453 H HN 0.467 nan 8.280 nan 0.000 0.592 454 I N -0.903 119.737 120.570 0.117 0.000 2.846 454 I HA 0.459 4.629 4.170 -0.001 0.000 0.307 454 I C -0.742 175.411 176.117 0.060 0.000 1.053 454 I CA -1.217 60.124 61.300 0.070 0.000 1.050 454 I CB 2.304 40.325 38.000 0.036 0.000 1.239 454 I HN 0.307 nan 8.210 nan 0.000 0.439 455 D N 3.190 123.614 120.400 0.040 0.000 2.304 455 D HA 0.190 4.829 4.640 -0.001 0.000 0.247 455 D C -0.472 175.840 176.300 0.020 0.000 1.089 455 D CA -0.105 53.911 54.000 0.026 0.000 0.910 455 D CB 0.791 41.602 40.800 0.018 0.000 1.199 455 D HN 0.463 nan 8.370 nan 0.000 0.426 456 N N 0.973 119.683 118.700 0.016 0.000 2.416 456 N HA 0.097 4.836 4.740 -0.001 0.000 0.271 456 N C -0.229 175.285 175.510 0.008 0.000 1.245 456 N CA 0.107 53.163 53.050 0.011 0.000 0.940 456 N CB 0.842 39.335 38.487 0.009 0.000 1.175 456 N HN 0.129 nan 8.380 nan 0.000 0.483 462 G N -0.679 108.108 108.800 -0.021 0.000 2.580 462 G HA2 0.658 4.617 3.960 -0.001 0.000 0.278 462 G HA3 0.658 4.617 3.960 -0.001 0.000 0.278 462 G C -0.790 174.082 174.900 -0.047 0.000 1.212 462 G CA -0.234 44.847 45.100 -0.031 0.000 0.939 462 G HN 1.820 nan 8.290 nan 0.000 0.513 463 V N 0.698 120.571 119.914 -0.068 0.000 2.777 463 V HA 0.529 4.649 4.120 -0.001 0.000 0.306 463 V C -0.446 175.584 176.094 -0.107 0.000 1.112 463 V CA -0.831 61.416 62.300 -0.089 0.000 0.917 463 V CB 1.546 33.296 31.823 -0.121 0.000 1.018 463 V HN 0.649 nan 8.190 nan 0.000 0.426 464 L N 6.994 128.168 121.223 -0.082 0.000 2.439 464 L HA 0.486 4.826 4.340 -0.001 0.000 0.259 464 L C -1.280 175.534 176.870 -0.092 0.000 1.129 464 L CA -1.661 53.138 54.840 -0.068 0.000 0.803 464 L CB 0.938 42.979 42.059 -0.030 0.000 1.161 464 L HN 0.439 nan 8.230 nan 0.000 0.462 465 P HA -0.159 nan 4.420 nan 0.000 0.217 465 P C -0.296 177.086 177.300 0.136 0.000 1.148 465 P CA 1.070 64.179 63.100 0.015 0.000 0.828 465 P CB -0.163 31.602 31.700 0.107 0.000 0.783 469 P HA 0.506 nan 4.420 nan 0.000 0.272 469 P C -0.820 176.469 177.300 -0.018 0.000 1.223 469 P CA -0.272 62.815 63.100 -0.022 0.000 0.784 469 P CB 1.067 32.757 31.700 -0.016 0.000 0.923 470 S N -0.063 115.625 115.700 -0.020 0.000 2.546 470 S HA 0.408 4.878 4.470 -0.001 0.000 0.272 470 S C 0.512 175.105 174.600 -0.011 0.000 1.140 470 S CA -0.382 57.809 58.200 -0.016 0.000 0.920 470 S CB 0.753 63.940 63.200 -0.021 0.000 1.083 470 S HN 0.515 nan 8.310 nan 0.000 0.476 471 T N 0.697 115.249 114.554 -0.005 0.000 3.122 471 T HA 0.422 4.771 4.350 -0.001 0.000 0.250 471 T C 0.265 174.970 174.700 0.009 0.000 1.067 471 T CA -0.027 62.074 62.100 0.001 0.000 0.966 471 T CB -0.135 68.735 68.868 0.003 0.000 1.002 471 T HN 0.563 nan 8.240 nan 0.000 0.542 477 G N 3.718 112.616 108.800 0.162 0.000 2.189 477 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.267 477 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.267 477 G C -0.021 174.933 174.900 0.091 0.000 0.975 477 G CA 0.566 45.752 45.100 0.142 0.000 0.644 477 G HN 0.406 nan 8.290 nan 0.000 0.537 478 I N 0.766 121.364 120.570 0.046 0.000 2.359 478 I HA 0.647 4.817 4.170 -0.001 0.000 0.294 478 I C 0.295 176.384 176.117 -0.046 0.000 0.987 478 I CA -0.711 60.562 61.300 -0.045 0.000 1.225 478 I CB 1.375 39.282 38.000 -0.157 0.000 1.366 478 I HN -0.017 nan 8.210 nan 0.000 0.466 479 R N 4.433 124.904 120.500 -0.050 0.000 2.795 479 R HA 0.682 5.021 4.340 -0.001 0.000 0.275 479 R C -1.185 175.083 176.300 -0.054 0.000 0.981 479 R CA -0.925 55.150 56.100 -0.042 0.000 0.917 479 R CB 2.667 32.956 30.300 -0.019 0.000 1.202 479 R HN 0.317 nan 8.270 nan 0.000 0.469 480 V N 1.085 120.970 119.914 -0.047 0.000 2.417 480 V HA 0.270 4.389 4.120 -0.001 0.000 0.291 480 V C 0.572 176.648 176.094 -0.030 0.000 1.024 480 V CA -0.643 61.631 62.300 -0.044 0.000 0.861 480 V CB 1.796 33.592 31.823 -0.045 0.000 0.985 480 V HN 0.784 nan 8.190 nan 0.000 0.436 481 S N 4.751 120.435 115.700 -0.027 0.000 2.549 481 S HA 0.330 4.799 4.470 -0.001 0.000 0.279 481 S C 0.096 174.686 174.600 -0.016 0.000 1.321 481 S CA -0.244 57.944 58.200 -0.020 0.000 1.054 481 S CB 0.248 63.437 63.200 -0.020 0.000 0.899 481 S HN 0.691 nan 8.310 nan 0.000 0.497 482 K N 0.000 120.392 120.400 -0.013 0.000 2.780 482 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 482 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 482 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 482 K HN 0.000 nan 8.250 nan 0.000 0.543