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_A DATA FIRST_RESID 320 DATA SEQUENCE SSSFSFGGFT FKRTSGSSIK REEEVLTGNL QTLKIRVHEG YEEFTXVGKR DATA SEQUENCE ATAILRKATR RLVQLIVSGK DEQSIAEAII VAXVFSQEDC XIKAVRGDLN DATA SEQUENCE FVNRANQRLN PXHQLLRHFQ KDAKVLFQNW GIEHIDNVXG XVGVLPDXTP DATA SEQUENCE STEXSXRGIR VSK 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 320 S HA 0.000 nan 4.470 nan 0.000 0.327 320 S C 0.000 174.644 174.600 0.073 0.000 1.055 320 S CA 0.000 58.227 58.200 0.045 0.000 1.107 320 S CB 0.000 63.221 63.200 0.035 0.000 0.593 321 S N 0.990 116.756 115.700 0.111 0.000 2.502 321 S HA 0.869 5.341 4.470 0.002 0.000 0.304 321 S C -0.720 174.000 174.600 0.200 0.000 1.097 321 S CA -0.440 57.857 58.200 0.163 0.000 1.045 321 S CB 1.651 64.971 63.200 0.200 0.000 1.019 321 S HN 0.505 nan 8.310 nan 0.000 0.481 322 S N 2.337 118.143 115.700 0.177 0.000 2.532 322 S HA 0.909 5.380 4.470 0.002 0.000 0.301 322 S C -0.879 173.858 174.600 0.228 0.000 1.083 322 S CA -0.705 57.559 58.200 0.107 0.000 1.025 322 S CB 0.609 63.843 63.200 0.057 0.000 1.056 322 S HN 0.801 nan 8.310 nan 0.000 0.494 323 F N -0.985 119.053 119.950 0.147 0.000 2.685 323 F HA 0.799 5.327 4.527 0.002 0.000 0.315 323 F C -0.407 175.495 175.800 0.171 0.000 1.126 323 F CA -1.072 56.999 58.000 0.118 0.000 0.950 323 F CB 1.202 40.239 39.000 0.061 0.000 1.360 323 F HN 0.399 nan 8.300 nan 0.000 0.469 324 S N 1.321 117.246 115.700 0.375 0.000 2.451 324 S HA 0.748 5.219 4.470 0.002 0.000 0.301 324 S C -1.759 173.140 174.600 0.497 0.000 1.116 324 S CA -0.385 58.014 58.200 0.332 0.000 1.093 324 S CB 0.583 63.915 63.200 0.221 0.000 1.017 324 S HN 0.623 nan 8.310 nan 0.000 0.482 325 F N 2.997 123.128 119.950 0.301 0.000 2.588 325 F HA 0.553 5.081 4.527 0.002 0.000 0.318 325 F C 0.560 176.540 175.800 0.301 0.000 1.155 325 F CA 0.024 58.163 58.000 0.232 0.000 0.967 325 F CB 1.298 40.313 39.000 0.026 0.000 1.236 325 F HN 0.775 nan 8.300 nan 0.000 0.455 326 G N 3.075 111.640 108.800 -0.393 0.000 2.225 326 G HA2 0.105 4.067 3.960 0.002 0.000 0.267 326 G HA3 0.105 4.067 3.960 0.002 0.000 0.267 326 G C 1.146 176.060 174.900 0.023 0.000 1.024 326 G CA 0.930 45.851 45.100 -0.298 0.000 0.784 326 G HN 2.359 nan 8.290 nan 0.000 0.507 327 G N -2.581 106.219 108.800 -0.000 0.000 2.159 327 G HA2 -0.165 3.796 3.960 0.002 0.000 0.256 327 G HA3 -0.165 3.796 3.960 0.002 0.000 0.256 327 G C 0.206 174.915 174.900 -0.318 0.000 0.977 327 G CA 0.527 45.539 45.100 -0.147 0.000 0.652 327 G HN 1.271 nan 8.290 nan 0.000 0.531 328 F N 0.826 120.791 119.950 0.024 0.000 2.508 328 F HA 0.592 5.120 4.527 0.002 0.000 0.325 328 F C 0.745 176.575 175.800 0.050 0.000 1.090 328 F CA -0.652 57.333 58.000 -0.026 0.000 0.945 328 F CB 2.109 41.016 39.000 -0.155 0.000 1.156 328 F HN -0.084 nan 8.300 nan 0.000 0.463 329 T N 3.792 118.410 114.554 0.107 0.000 2.729 329 T HA 0.325 4.677 4.350 0.002 0.000 0.296 329 T C -0.578 174.071 174.700 -0.085 0.000 0.928 329 T CA -0.104 62.023 62.100 0.045 0.000 1.045 329 T CB -0.247 68.618 68.868 -0.005 0.000 0.902 329 T HN 0.209 nan 8.240 nan 0.000 0.500 330 F N 3.283 122.970 119.950 -0.438 0.000 2.410 330 F HA 0.394 4.923 4.527 0.002 0.000 0.349 330 F C 1.065 176.606 175.800 -0.432 0.000 1.117 330 F CA -0.833 56.802 58.000 -0.609 0.000 1.104 330 F CB 1.122 39.281 39.000 -1.402 0.000 1.122 330 F HN 0.197 nan 8.300 nan 0.000 0.483 331 K N 3.625 124.031 120.400 0.010 0.000 2.376 331 K HA 0.380 4.701 4.320 0.002 0.000 0.257 331 K C -0.645 176.067 176.600 0.186 0.000 0.939 331 K CA -1.005 55.330 56.287 0.080 0.000 0.809 331 K CB 2.565 35.078 32.500 0.022 0.000 1.121 331 K HN 0.575 nan 8.250 nan 0.000 0.425 332 R N 1.730 122.335 120.500 0.175 0.000 2.316 332 R HA 0.023 4.365 4.340 0.002 0.000 0.314 332 R C 0.644 176.866 176.300 -0.130 0.000 1.069 332 R CA 0.358 56.366 56.100 -0.152 0.000 0.959 332 R CB 0.417 30.618 30.300 -0.166 0.000 0.987 332 R HN 0.835 nan 8.270 nan 0.000 0.446 333 T N -0.954 113.487 114.554 -0.189 0.000 2.990 333 T HA 0.218 4.569 4.350 0.002 0.000 0.250 333 T C 0.389 175.033 174.700 -0.093 0.000 1.041 333 T CA -0.124 61.916 62.100 -0.100 0.000 1.010 333 T CB 0.487 69.317 68.868 -0.064 0.000 1.003 333 T HN 0.306 nan 8.240 nan 0.000 0.499 334 S N -0.743 114.860 115.700 -0.162 0.000 2.556 334 S HA 0.688 5.159 4.470 0.002 0.000 0.271 334 S C 0.084 174.582 174.600 -0.170 0.000 1.135 334 S CA -0.018 58.132 58.200 -0.084 0.000 0.858 334 S CB 1.415 64.634 63.200 0.032 0.000 1.114 334 S HN 1.136 nan 8.310 nan 0.000 0.468 335 G N 1.742 110.521 108.800 -0.035 0.000 2.681 335 G HA2 0.147 4.108 3.960 0.002 0.000 0.220 335 G HA3 0.147 4.108 3.960 0.002 0.000 0.220 335 G C -0.389 174.481 174.900 -0.050 0.000 1.353 335 G CA -0.034 45.054 45.100 -0.020 0.000 0.872 335 G HN 1.954 nan 8.290 nan 0.000 0.557 336 S N -2.101 113.589 115.700 -0.016 0.000 2.636 336 S HA 0.971 5.442 4.470 0.002 0.000 0.266 336 S C -0.517 174.117 174.600 0.057 0.000 1.147 336 S CA 0.668 58.882 58.200 0.024 0.000 0.815 336 S CB 1.436 64.660 63.200 0.039 0.000 1.119 336 S HN 2.774 nan 8.310 nan 0.000 0.470 337 S N -0.089 115.664 115.700 0.088 0.000 2.547 337 S HA 0.771 5.242 4.470 0.002 0.000 0.270 337 S C -0.745 173.897 174.600 0.070 0.000 1.150 337 S CA -0.932 57.332 58.200 0.106 0.000 0.850 337 S CB 0.738 64.055 63.200 0.196 0.000 1.118 337 S HN 1.668 nan 8.310 nan 0.000 0.461 338 I N -1.123 119.458 120.570 0.018 0.000 2.982 338 I HA 0.741 4.912 4.170 0.002 0.000 0.312 338 I C -0.884 175.137 176.117 -0.160 0.000 1.041 338 I CA -1.185 60.086 61.300 -0.049 0.000 1.053 338 I CB 1.684 39.664 38.000 -0.033 0.000 1.248 338 I HN 0.606 nan 8.210 nan 0.000 0.471 339 K N 2.250 122.514 120.400 -0.227 0.000 2.267 339 K HA 0.652 4.974 4.320 0.002 0.000 0.246 339 K C -0.976 175.506 176.600 -0.197 0.000 0.954 339 K CA -0.922 55.149 56.287 -0.360 0.000 0.824 339 K CB 2.515 34.755 32.500 -0.435 0.000 1.167 339 K HN 0.558 nan 8.250 nan 0.000 0.431 340 R N 1.738 122.132 120.500 -0.176 0.000 2.566 340 R HA 0.139 4.480 4.340 0.002 0.000 0.271 340 R C -1.538 174.709 176.300 -0.090 0.000 1.071 340 R CA -0.593 55.444 56.100 -0.105 0.000 0.915 340 R CB 1.977 32.233 30.300 -0.074 0.000 1.228 340 R HN 0.729 nan 8.270 nan 0.000 0.449 341 E N 2.201 122.361 120.200 -0.066 0.000 2.223 341 E HA 0.136 4.488 4.350 0.002 0.000 0.282 341 E C -1.107 175.472 176.600 -0.035 0.000 1.046 341 E CA 0.180 56.550 56.400 -0.049 0.000 0.857 341 E CB 0.964 30.640 29.700 -0.040 0.000 1.055 341 E HN 0.403 nan 8.360 nan 0.000 0.409 342 E N 2.980 123.163 120.200 -0.029 0.000 2.367 342 E HA 0.246 4.597 4.350 0.002 0.000 0.273 342 E C -1.094 175.500 176.600 -0.011 0.000 0.903 342 E CA -0.806 55.583 56.400 -0.019 0.000 0.764 342 E CB 1.844 31.533 29.700 -0.018 0.000 1.252 342 E HN 0.439 nan 8.360 nan 0.000 0.446 343 E N 1.566 121.762 120.200 -0.006 0.000 2.174 343 E HA 0.323 4.674 4.350 0.002 0.000 0.282 343 E C -0.576 176.025 176.600 0.003 0.000 0.992 343 E CA -0.571 55.828 56.400 -0.001 0.000 0.803 343 E CB 1.644 31.343 29.700 -0.001 0.000 1.090 343 E HN 0.262 nan 8.360 nan 0.000 0.396 344 V N 0.869 120.788 119.914 0.008 0.000 3.019 344 V HA 0.651 4.772 4.120 0.002 0.000 0.317 344 V C -0.699 175.404 176.094 0.016 0.000 1.094 344 V CA -1.042 61.266 62.300 0.014 0.000 1.000 344 V CB 1.479 33.315 31.823 0.022 0.000 1.060 344 V HN 0.511 nan 8.190 nan 0.000 0.443 345 L N 2.720 123.955 121.223 0.020 0.000 2.356 345 L HA 0.613 4.954 4.340 0.002 0.000 0.277 345 L C 0.711 177.597 176.870 0.027 0.000 0.996 345 L CA -0.262 54.589 54.840 0.018 0.000 0.822 345 L CB 2.223 44.290 42.059 0.013 0.000 1.256 345 L HN 1.093 nan 8.230 nan 0.000 0.413 346 T N -0.625 113.941 114.554 0.021 0.000 2.726 346 T HA 0.131 4.482 4.350 0.002 0.000 0.294 346 T C 1.437 176.155 174.700 0.030 0.000 1.013 346 T CA 0.039 62.155 62.100 0.027 0.000 0.996 346 T CB 1.103 69.964 68.868 -0.012 0.000 1.016 346 T HN 0.685 nan 8.240 nan 0.000 0.529 347 G N 0.270 109.097 108.800 0.045 0.000 2.479 347 G HA2 -0.204 3.757 3.960 0.002 0.000 0.220 347 G HA3 -0.204 3.757 3.960 0.002 0.000 0.220 347 G C 1.371 176.284 174.900 0.022 0.000 1.115 347 G CA 0.448 45.576 45.100 0.047 0.000 0.757 347 G HN 0.738 nan 8.290 nan 0.000 0.560 348 N N -0.003 118.695 118.700 -0.002 0.000 2.322 348 N HA 0.152 4.894 4.740 0.002 0.000 0.194 348 N C 0.900 176.404 175.510 -0.010 0.000 1.126 348 N CA -0.229 52.815 53.050 -0.012 0.000 0.845 348 N CB -0.227 38.240 38.487 -0.034 0.000 0.976 348 N HN 0.251 nan 8.380 nan 0.000 0.475 349 L N -0.641 120.580 121.223 -0.003 0.000 3.898 349 L HA -0.263 4.078 4.340 0.002 0.000 0.407 349 L C -0.047 176.819 176.870 -0.007 0.000 1.207 349 L CA 0.255 55.094 54.840 -0.001 0.000 0.931 349 L CB -1.696 40.363 42.059 0.000 0.000 2.014 349 L HN 0.370 nan 8.230 nan 0.000 0.858 350 Q N 0.639 120.432 119.800 -0.012 0.000 2.243 350 Q HA 0.368 4.709 4.340 0.002 0.000 0.252 350 Q C 0.021 176.018 176.000 -0.006 0.000 0.909 350 Q CA -0.369 55.425 55.803 -0.015 0.000 0.922 350 Q CB 1.401 30.121 28.738 -0.029 0.000 1.215 350 Q HN 0.176 nan 8.270 nan 0.000 0.427 351 T N 4.963 119.515 114.554 -0.003 0.000 2.814 351 T HA 0.335 4.686 4.350 0.002 0.000 0.297 351 T C -0.257 174.446 174.700 0.006 0.000 0.956 351 T CA -0.133 61.968 62.100 0.002 0.000 1.123 351 T CB 0.112 68.980 68.868 0.001 0.000 0.902 351 T HN 0.438 nan 8.240 nan 0.000 0.528 352 L N 3.407 124.637 121.223 0.012 0.000 2.341 352 L HA 0.503 4.844 4.340 0.002 0.000 0.278 352 L C 0.343 177.222 176.870 0.015 0.000 1.005 352 L CA -0.898 53.954 54.840 0.019 0.000 0.818 352 L CB 1.832 43.910 42.059 0.031 0.000 1.259 352 L HN 0.429 nan 8.230 nan 0.000 0.418 353 K N 5.195 125.604 120.400 0.014 0.000 2.267 353 K HA 0.511 4.832 4.320 0.002 0.000 0.282 353 K C -0.775 175.830 176.600 0.008 0.000 1.078 353 K CA -0.354 55.937 56.287 0.006 0.000 0.903 353 K CB 0.573 33.075 32.500 0.004 0.000 1.111 353 K HN 0.564 nan 8.250 nan 0.000 0.475 354 I N 0.357 120.927 120.570 0.000 0.000 2.740 354 I HA 0.499 4.670 4.170 0.002 0.000 0.303 354 I C -0.664 175.436 176.117 -0.029 0.000 1.044 354 I CA -1.302 59.994 61.300 -0.006 0.000 1.064 354 I CB 1.984 39.983 38.000 -0.002 0.000 1.249 354 I HN 0.326 nan 8.210 nan 0.000 0.433 355 R N 3.750 124.224 120.500 -0.043 0.000 2.220 355 R HA 0.449 4.790 4.340 0.002 0.000 0.340 355 R C -0.946 175.300 176.300 -0.089 0.000 1.076 355 R CA -0.616 55.432 56.100 -0.087 0.000 0.920 355 R CB 1.235 31.467 30.300 -0.113 0.000 1.062 355 R HN 0.495 nan 8.270 nan 0.000 0.469 356 V N 4.904 124.761 119.914 -0.095 0.000 2.508 356 V HA 0.015 4.137 4.120 0.002 0.000 0.281 356 V C 0.662 176.683 176.094 -0.121 0.000 1.041 356 V CA -0.101 62.158 62.300 -0.067 0.000 1.016 356 V CB 0.504 32.300 31.823 -0.046 0.000 0.984 356 V HN 0.652 nan 8.190 nan 0.000 0.478 357 H N 4.307 123.300 119.070 -0.128 0.000 2.620 357 H HA 0.366 4.923 4.556 0.002 0.000 0.313 357 H C -0.317 174.978 175.328 -0.055 0.000 1.075 357 H CA -0.262 55.724 56.048 -0.103 0.000 1.397 357 H CB 1.270 30.942 29.762 -0.150 0.000 1.446 357 H HN 0.678 nan 8.280 nan 0.000 0.493 358 E N 1.914 122.137 120.200 0.038 0.000 2.145 358 E HA 0.520 4.871 4.350 0.002 0.000 0.270 358 E C -0.170 176.469 176.600 0.065 0.000 0.906 358 E CA -0.807 55.617 56.400 0.039 0.000 0.761 358 E CB 2.215 31.919 29.700 0.006 0.000 1.116 358 E HN 0.897 nan 8.360 nan 0.000 0.408 359 G N 1.953 110.804 108.800 0.085 0.000 2.335 359 G HA2 -0.128 3.833 3.960 0.002 0.000 0.592 359 G HA3 -0.128 3.833 3.960 0.002 0.000 0.592 359 G C -1.764 173.221 174.900 0.141 0.000 1.442 359 G CA -1.213 43.952 45.100 0.109 0.000 0.976 359 G HN 0.428 nan 8.290 nan 0.000 0.652 360 Y N 1.336 121.667 120.300 0.051 0.000 2.442 360 Y HA 0.578 5.129 4.550 0.002 0.000 0.330 360 Y C 0.410 176.333 175.900 0.038 0.000 1.129 360 Y CA 0.539 58.669 58.100 0.051 0.000 1.365 360 Y CB 0.695 39.174 38.460 0.032 0.000 1.233 360 Y HN 0.609 nan 8.280 nan 0.000 0.529 361 E N 4.564 124.285 120.200 -0.798 0.000 2.356 361 E HA 0.242 4.593 4.350 0.002 0.000 0.275 361 E C -1.644 174.426 176.600 -0.884 0.000 0.904 361 E CA -1.054 54.877 56.400 -0.780 0.000 0.757 361 E CB 2.225 31.709 29.700 -0.361 0.000 1.232 361 E HN 0.671 nan 8.360 nan 0.000 0.442 362 E N 2.399 122.123 120.200 -0.793 0.000 2.199 362 E HA 0.493 4.845 4.350 0.002 0.000 0.269 362 E C -1.530 174.743 176.600 -0.545 0.000 0.899 362 E CA -0.534 55.603 56.400 -0.438 0.000 0.772 362 E CB 0.981 30.566 29.700 -0.193 0.000 1.155 362 E HN 0.261 nan 8.360 nan 0.000 0.408 363 F N 0.969 120.895 119.950 -0.040 0.000 2.576 363 F HA 0.325 4.853 4.527 0.002 0.000 0.313 363 F C 0.724 176.441 175.800 -0.138 0.000 1.078 363 F CA -0.665 57.297 58.000 -0.062 0.000 0.921 363 F CB 2.110 41.097 39.000 -0.022 0.000 1.232 363 F HN 0.389 nan 8.300 nan 0.000 0.459 367 G N 2.473 111.248 108.800 -0.042 0.000 2.705 367 G HA2 0.583 4.544 3.960 0.002 0.000 0.299 367 G HA3 0.583 4.544 3.960 0.002 0.000 0.299 367 G C 0.382 175.131 174.900 -0.253 0.000 1.315 367 G CA -0.533 44.287 45.100 -0.467 0.000 1.045 367 G HN 0.621 nan 8.290 nan 0.000 0.517 368 K N -0.711 119.519 120.400 -0.283 0.000 2.057 368 K HA -0.027 4.295 4.320 0.002 0.000 0.207 368 K C 1.942 178.475 176.600 -0.111 0.000 1.049 368 K CA 1.067 57.255 56.287 -0.164 0.000 0.931 368 K CB 0.028 32.436 32.500 -0.154 0.000 0.714 368 K HN 0.275 nan 8.250 nan 0.000 0.440 369 R N -0.998 119.436 120.500 -0.110 0.000 2.509 369 R HA 0.315 4.656 4.340 0.002 0.000 0.297 369 R C -0.498 175.799 176.300 -0.004 0.000 0.951 369 R CA -0.140 55.931 56.100 -0.049 0.000 1.103 369 R CB 1.684 31.959 30.300 -0.042 0.000 1.283 369 R HN -0.010 nan 8.270 nan 0.000 0.534 370 A N 0.781 123.619 122.820 0.029 0.000 2.594 370 A HA 0.602 4.923 4.320 0.002 0.000 0.295 370 A C -0.511 177.164 177.584 0.151 0.000 1.071 370 A CA -0.582 51.516 52.037 0.102 0.000 0.685 370 A CB 1.686 20.788 19.000 0.168 0.000 1.285 370 A HN 0.075 nan 8.150 nan 0.000 0.405 371 T N -1.535 113.063 114.554 0.072 0.000 2.887 371 T HA 0.975 5.326 4.350 0.002 0.000 0.292 371 T C -0.343 174.325 174.700 -0.053 0.000 1.087 371 T CA -0.127 61.990 62.100 0.028 0.000 1.009 371 T CB 1.774 70.638 68.868 -0.007 0.000 1.203 371 T HN 2.447 nan 8.240 nan 0.000 0.518 372 A N 0.888 123.635 122.820 -0.121 0.000 2.612 372 A HA 0.759 5.081 4.320 0.002 0.000 0.293 372 A C -1.433 176.066 177.584 -0.140 0.000 1.075 372 A CA -1.073 50.873 52.037 -0.153 0.000 0.680 372 A CB 1.172 20.024 19.000 -0.247 0.000 1.279 372 A HN 0.941 nan 8.150 nan 0.000 0.411 373 I N 1.104 121.616 120.570 -0.096 0.000 2.378 373 I HA 0.515 4.686 4.170 0.002 0.000 0.291 373 I C -1.046 175.053 176.117 -0.031 0.000 0.992 373 I CA -0.736 60.530 61.300 -0.056 0.000 1.154 373 I CB 1.663 39.649 38.000 -0.023 0.000 1.315 373 I HN 0.531 nan 8.210 nan 0.000 0.448 374 L N 7.330 128.561 121.223 0.014 0.000 2.356 374 L HA 0.569 4.911 4.340 0.002 0.000 0.277 374 L C -0.768 176.193 176.870 0.151 0.000 0.996 374 L CA -0.213 54.678 54.840 0.085 0.000 0.822 374 L CB 1.442 43.563 42.059 0.103 0.000 1.256 374 L HN 0.508 nan 8.230 nan 0.000 0.413 375 R N 4.338 124.930 120.500 0.155 0.000 2.514 375 R HA 0.627 4.968 4.340 0.002 0.000 0.301 375 R C -1.004 175.424 176.300 0.213 0.000 0.962 375 R CA -0.815 55.388 56.100 0.172 0.000 0.882 375 R CB 1.864 32.322 30.300 0.264 0.000 1.143 375 R HN 0.569 nan 8.270 nan 0.000 0.452 376 K N 1.670 122.173 120.400 0.172 0.000 2.508 376 K HA 0.735 5.057 4.320 0.002 0.000 0.260 376 K C -1.702 175.009 176.600 0.185 0.000 0.949 376 K CA -0.537 55.882 56.287 0.220 0.000 0.834 376 K CB 2.286 34.983 32.500 0.327 0.000 1.365 376 K HN 0.661 nan 8.250 nan 0.000 0.437 377 A N 0.775 123.708 122.820 0.188 0.000 2.548 377 A HA 0.533 4.855 4.320 0.002 0.000 0.282 377 A C -0.989 176.663 177.584 0.114 0.000 1.288 377 A CA -0.633 51.509 52.037 0.175 0.000 0.748 377 A CB 0.881 19.996 19.000 0.192 0.000 1.339 377 A HN 0.600 nan 8.150 nan 0.000 0.475 378 T N 2.331 116.940 114.554 0.091 0.000 2.736 378 T HA 0.229 4.580 4.350 0.002 0.000 0.275 378 T C 0.205 174.931 174.700 0.044 0.000 0.962 378 T CA 0.726 62.860 62.100 0.058 0.000 1.214 378 T CB -0.736 68.159 68.868 0.044 0.000 0.904 378 T HN 0.589 nan 8.240 nan 0.000 0.529 379 R N 1.122 121.641 120.500 0.032 0.000 3.322 379 R HA -0.195 4.146 4.340 0.002 0.000 0.253 379 R C 0.182 176.508 176.300 0.044 0.000 0.987 379 R CA 0.487 56.603 56.100 0.027 0.000 0.666 379 R CB -1.347 28.962 30.300 0.014 0.000 1.072 379 R HN 0.618 nan 8.270 nan 0.000 0.447 380 R N 0.729 121.275 120.500 0.077 0.000 2.523 380 R HA 0.251 4.593 4.340 0.002 0.000 0.278 380 R C -1.218 175.180 176.300 0.163 0.000 1.150 380 R CA -0.742 55.414 56.100 0.093 0.000 0.987 380 R CB 1.235 31.577 30.300 0.069 0.000 1.232 380 R HN 0.174 nan 8.270 nan 0.000 0.424 381 L N 5.883 127.244 121.223 0.230 0.000 2.315 381 L HA 0.199 4.540 4.340 0.002 0.000 0.283 381 L C 0.361 177.365 176.870 0.223 0.000 1.089 381 L CA -0.145 54.866 54.840 0.285 0.000 0.833 381 L CB 1.366 43.694 42.059 0.448 0.000 1.170 381 L HN 0.644 nan 8.230 nan 0.000 0.442 382 V N 3.929 123.964 119.914 0.202 0.000 2.331 382 V HA 0.043 4.165 4.120 0.002 0.000 0.242 382 V C 0.547 176.732 176.094 0.152 0.000 1.034 382 V CA 0.956 63.358 62.300 0.170 0.000 1.027 382 V CB -0.280 31.665 31.823 0.203 0.000 0.667 382 V HN 0.911 nan 8.190 nan 0.000 0.457 383 Q N -0.967 118.925 119.800 0.153 0.000 2.479 383 Q HA 0.539 4.881 4.340 0.002 0.000 0.276 383 Q C -2.323 173.730 176.000 0.088 0.000 0.989 383 Q CA -0.565 55.305 55.803 0.113 0.000 0.864 383 Q CB 2.231 31.023 28.738 0.089 0.000 1.444 383 Q HN 0.218 nan 8.270 nan 0.000 0.388 384 L N 4.200 125.451 121.223 0.045 0.000 2.438 384 L HA 0.656 4.997 4.340 0.002 0.000 0.270 384 L C -1.918 174.933 176.870 -0.031 0.000 0.972 384 L CA -0.233 54.604 54.840 -0.005 0.000 0.831 384 L CB 1.921 43.954 42.059 -0.044 0.000 1.273 384 L HN 0.692 nan 8.230 nan 0.000 0.405 385 I N 5.652 126.197 120.570 -0.040 0.000 2.389 385 I HA 0.551 4.723 4.170 0.002 0.000 0.288 385 I C -0.770 175.304 176.117 -0.071 0.000 0.999 385 I CA -0.930 60.341 61.300 -0.049 0.000 1.129 385 I CB 1.871 39.852 38.000 -0.031 0.000 1.288 385 I HN 0.233 nan 8.210 nan 0.000 0.444 386 V N 4.276 124.145 119.914 -0.075 0.000 2.513 386 V HA 0.447 4.569 4.120 0.002 0.000 0.299 386 V C -0.042 176.021 176.094 -0.050 0.000 1.035 386 V CA -0.525 61.728 62.300 -0.079 0.000 0.889 386 V CB 1.782 33.549 31.823 -0.093 0.000 0.988 386 V HN 0.772 nan 8.190 nan 0.000 0.440 387 S N 2.507 118.184 115.700 -0.038 0.000 2.478 387 S HA 0.877 5.348 4.470 0.002 0.000 0.312 387 S C -0.097 174.498 174.600 -0.007 0.000 1.094 387 S CA 0.052 58.238 58.200 -0.023 0.000 1.081 387 S CB 1.187 64.374 63.200 -0.022 0.000 1.007 387 S HN 1.236 nan 8.310 nan 0.000 0.475 388 G N 2.668 111.465 108.800 -0.005 0.000 2.690 388 G HA2 0.391 4.352 3.960 0.002 0.000 0.291 388 G HA3 0.391 4.352 3.960 0.002 0.000 0.291 388 G C -0.177 174.723 174.900 -0.001 0.000 1.403 388 G CA -0.705 44.398 45.100 0.006 0.000 0.864 388 G HN 0.642 nan 8.290 nan 0.000 0.480 389 K N -0.797 119.603 120.400 -0.001 0.000 2.288 389 K HA 0.109 4.430 4.320 0.002 0.000 0.201 389 K C 0.013 176.611 176.600 -0.004 0.000 1.048 389 K CA 1.525 57.808 56.287 -0.006 0.000 0.956 389 K CB 0.054 32.548 32.500 -0.010 0.000 0.746 389 K HN 0.750 nan 8.250 nan 0.000 0.461 390 D N -2.786 117.614 120.400 0.001 0.000 2.710 390 D HA -0.062 4.579 4.640 0.002 0.000 0.276 390 D C 0.155 176.460 176.300 0.008 0.000 1.267 390 D CA -0.804 53.197 54.000 0.002 0.000 0.772 390 D CB 0.550 41.351 40.800 0.001 0.000 1.299 390 D HN -0.094 nan 8.370 nan 0.000 0.421 391 E N -0.189 120.017 120.200 0.009 0.000 2.106 391 E HA -0.309 4.043 4.350 0.002 0.000 0.192 391 E C 1.495 178.113 176.600 0.030 0.000 0.984 391 E CA 1.155 57.564 56.400 0.015 0.000 0.806 391 E CB 0.093 29.802 29.700 0.014 0.000 0.750 391 E HN 0.567 nan 8.360 nan 0.000 0.458 392 Q N 0.505 120.322 119.800 0.027 0.000 2.084 392 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 392 Q C 2.104 178.129 176.000 0.042 0.000 0.978 392 Q CA 1.931 57.754 55.803 0.033 0.000 0.844 392 Q CB -0.021 28.727 28.738 0.017 0.000 0.898 392 Q HN 0.212 nan 8.270 nan 0.000 0.426 393 S N 0.917 116.638 115.700 0.036 0.000 2.383 393 S HA -0.087 4.384 4.470 0.002 0.000 0.227 393 S C 1.947 176.598 174.600 0.086 0.000 1.026 393 S CA 1.156 59.390 58.200 0.057 0.000 0.981 393 S CB -0.231 62.989 63.200 0.034 0.000 0.818 393 S HN 0.369 nan 8.310 nan 0.000 0.472 394 I N 1.985 122.585 120.570 0.049 0.000 2.179 394 I HA -0.226 3.945 4.170 0.002 0.000 0.242 394 I C 2.761 178.897 176.117 0.032 0.000 1.088 394 I CA 1.173 62.488 61.300 0.025 0.000 1.357 394 I CB -0.548 37.450 38.000 -0.004 0.000 1.051 394 I HN 0.271 nan 8.210 nan 0.000 0.409 395 A N 0.427 123.290 122.820 0.072 0.000 1.908 395 A HA -0.259 4.062 4.320 0.002 0.000 0.218 395 A C 2.211 179.883 177.584 0.148 0.000 1.181 395 A CA 1.924 54.055 52.037 0.158 0.000 0.627 395 A CB -0.677 18.440 19.000 0.195 0.000 0.818 395 A HN 0.469 nan 8.150 nan 0.000 0.445 396 E N -0.376 119.892 120.200 0.113 0.000 2.085 396 E HA -0.145 4.206 4.350 0.002 0.000 0.194 396 E C 2.309 178.985 176.600 0.127 0.000 0.994 396 E CA 1.040 57.520 56.400 0.134 0.000 0.801 396 E CB -0.295 29.502 29.700 0.162 0.000 0.743 396 E HN 0.645 nan 8.360 nan 0.000 0.453 397 A N 1.057 123.913 122.820 0.060 0.000 1.898 397 A HA -0.161 4.160 4.320 0.002 0.000 0.216 397 A C 2.170 179.592 177.584 -0.270 0.000 1.181 397 A CA 1.046 52.894 52.037 -0.316 0.000 0.620 397 A CB -0.557 18.272 19.000 -0.285 0.000 0.819 397 A HN 0.135 nan 8.150 nan 0.000 0.442 398 I N -0.290 120.201 120.570 -0.131 0.000 2.179 398 I HA -0.281 3.891 4.170 0.002 0.000 0.242 398 I C 2.320 178.388 176.117 -0.083 0.000 1.088 398 I CA 1.416 62.627 61.300 -0.147 0.000 1.357 398 I CB -0.443 37.445 38.000 -0.186 0.000 1.051 398 I HN 0.299 nan 8.210 nan 0.000 0.409 399 I N 0.207 120.807 120.570 0.051 0.000 2.118 399 I HA -0.300 3.872 4.170 0.002 0.000 0.241 399 I C 2.575 178.697 176.117 0.009 0.000 1.070 399 I CA 1.483 62.800 61.300 0.029 0.000 1.327 399 I CB -0.468 37.542 38.000 0.017 0.000 1.034 399 I HN 0.024 nan 8.210 nan 0.000 0.405 400 V N 1.033 120.949 119.914 0.005 0.000 2.287 400 V HA -0.231 3.890 4.120 0.002 0.000 0.248 400 V C 1.680 177.889 176.094 0.191 0.000 1.053 400 V CA 1.394 63.739 62.300 0.076 0.000 1.027 400 V CB -1.148 30.674 31.823 -0.002 0.000 0.646 400 V HN 0.476 nan 8.190 nan 0.000 0.447 404 F N 2.897 122.931 119.950 0.140 0.000 2.202 404 F HA -0.173 4.355 4.527 0.002 0.000 0.301 404 F C 2.527 178.286 175.800 -0.070 0.000 1.082 404 F CA 2.164 60.112 58.000 -0.087 0.000 1.313 404 F CB 0.046 39.006 39.000 -0.066 0.000 1.024 404 F HN 0.296 nan 8.300 nan 0.000 0.495 405 S N -0.243 115.533 115.700 0.128 0.000 2.442 405 S HA -0.246 4.225 4.470 0.002 0.000 0.236 405 S C 1.176 175.777 174.600 0.003 0.000 1.007 405 S CA 1.076 59.333 58.200 0.096 0.000 0.965 405 S CB -0.535 62.823 63.200 0.263 0.000 0.773 405 S HN 0.693 nan 8.310 nan 0.000 0.504 406 Q N -0.097 119.704 119.800 0.002 0.000 2.489 406 Q HA -0.159 4.183 4.340 0.002 0.000 0.259 406 Q C -0.794 175.240 176.000 0.057 0.000 0.934 406 Q CA 0.941 56.746 55.803 0.004 0.000 1.131 406 Q CB -1.885 26.811 28.738 -0.070 0.000 1.472 406 Q HN 0.740 nan 8.270 nan 0.000 0.560 407 E N 0.530 120.798 120.200 0.114 0.000 2.413 407 E HA -0.066 4.285 4.350 0.002 0.000 0.263 407 E C 0.804 177.448 176.600 0.073 0.000 1.015 407 E CA 0.324 56.776 56.400 0.088 0.000 0.916 407 E CB 0.619 30.386 29.700 0.112 0.000 0.947 407 E HN 0.180 nan 8.360 nan 0.000 0.440 408 D N 2.040 122.455 120.400 0.025 0.000 2.104 408 D HA -0.134 4.507 4.640 0.002 0.000 0.194 408 D C 0.373 176.700 176.300 0.044 0.000 0.994 408 D CA 0.898 54.916 54.000 0.029 0.000 0.830 408 D CB 0.152 40.953 40.800 0.002 0.000 0.959 408 D HN 0.380 nan 8.370 nan 0.000 0.452 412 K N 1.753 122.242 120.400 0.148 0.000 2.432 412 K HA 0.266 4.587 4.320 0.002 0.000 0.196 412 K C 1.651 178.351 176.600 0.166 0.000 1.038 412 K CA 1.095 57.455 56.287 0.121 0.000 0.986 412 K CB 0.077 32.624 32.500 0.079 0.000 0.782 412 K HN 0.397 nan 8.250 nan 0.000 0.485 413 A N 0.947 123.920 122.820 0.256 0.000 2.208 413 A HA 0.045 4.367 4.320 0.002 0.000 0.209 413 A C 0.904 178.757 177.584 0.447 0.000 1.161 413 A CA -0.027 52.214 52.037 0.341 0.000 0.782 413 A CB 0.050 19.252 19.000 0.337 0.000 0.816 413 A HN -0.021 nan 8.150 nan 0.000 0.477 414 V N 2.274 122.396 119.914 0.347 0.000 2.599 414 V HA 0.121 4.242 4.120 0.002 0.000 0.300 414 V C 0.173 176.270 176.094 0.004 0.000 1.034 414 V CA 0.200 62.511 62.300 0.018 0.000 1.115 414 V CB 0.303 32.018 31.823 -0.180 0.000 0.934 414 V HN 0.412 nan 8.190 nan 0.000 0.485 415 R N 3.445 123.941 120.500 -0.007 0.000 2.494 415 R HA 0.664 5.005 4.340 0.002 0.000 0.305 415 R C 0.360 176.650 176.300 -0.017 0.000 0.959 415 R CA 0.262 56.386 56.100 0.042 0.000 0.864 415 R CB 1.310 31.684 30.300 0.124 0.000 1.159 415 R HN 1.111 nan 8.270 nan 0.000 0.446 416 G N 2.654 111.435 108.800 -0.032 0.000 2.828 416 G HA2 -0.226 3.735 3.960 0.002 0.000 0.463 416 G HA3 -0.226 3.735 3.960 0.002 0.000 0.463 416 G C -0.984 173.852 174.900 -0.107 0.000 1.394 416 G CA -0.706 44.363 45.100 -0.052 0.000 0.862 416 G HN 0.497 nan 8.290 nan 0.000 0.540 417 D N -0.339 120.001 120.400 -0.101 0.000 2.313 417 D HA 0.535 5.176 4.640 0.002 0.000 0.247 417 D C 0.687 176.887 176.300 -0.166 0.000 1.094 417 D CA 0.046 53.977 54.000 -0.115 0.000 0.925 417 D CB 1.032 41.778 40.800 -0.089 0.000 1.188 417 D HN 0.467 nan 8.370 nan 0.000 0.430 418 L N 2.448 123.581 121.223 -0.150 0.000 2.280 418 L HA 0.373 4.714 4.340 0.002 0.000 0.287 418 L C 0.578 177.363 176.870 -0.142 0.000 1.023 418 L CA -0.379 54.365 54.840 -0.160 0.000 0.819 418 L CB 0.733 42.761 42.059 -0.052 0.000 1.212 418 L HN 0.181 nan 8.230 nan 0.000 0.420 419 N N 3.118 121.652 118.700 -0.276 0.000 2.475 419 N HA 0.197 4.938 4.740 0.002 0.000 0.272 419 N C -0.484 174.927 175.510 -0.166 0.000 1.482 419 N CA -0.160 52.783 53.050 -0.179 0.000 0.863 419 N CB 0.622 39.008 38.487 -0.168 0.000 1.400 419 N HN 0.342 nan 8.380 nan 0.000 0.489 420 F N 0.674 120.631 119.950 0.012 0.000 2.563 420 F HA 0.134 4.663 4.527 0.002 0.000 0.363 420 F C 1.113 176.923 175.800 0.016 0.000 1.123 420 F CA 0.100 58.111 58.000 0.018 0.000 1.307 420 F CB 0.742 39.760 39.000 0.031 0.000 1.115 420 F HN -0.283 nan 8.300 nan 0.000 0.592 421 V N 2.694 122.741 119.914 0.221 0.000 3.141 421 V HA 0.355 4.477 4.120 0.002 0.000 0.312 421 V C -0.458 175.697 176.094 0.102 0.000 1.157 421 V CA -0.975 61.397 62.300 0.120 0.000 1.041 421 V CB 2.348 34.212 31.823 0.069 0.000 1.071 421 V HN 0.904 nan 8.190 nan 0.000 0.441 422 N N 1.284 120.019 118.700 0.057 0.000 2.671 422 N HA 0.382 5.123 4.740 0.002 0.000 0.303 422 N C 0.944 176.469 175.510 0.026 0.000 1.277 422 N CA -0.748 52.323 53.050 0.035 0.000 0.933 422 N CB 1.580 40.073 38.487 0.011 0.000 1.190 422 N HN 0.531 nan 8.380 nan 0.000 0.600 423 R N -0.276 120.234 120.500 0.016 0.000 2.113 423 R HA -0.193 4.148 4.340 0.002 0.000 0.244 423 R C 1.726 178.032 176.300 0.010 0.000 1.142 423 R CA 2.199 58.307 56.100 0.012 0.000 0.953 423 R CB -0.710 29.593 30.300 0.006 0.000 0.860 423 R HN 0.734 nan 8.270 nan 0.000 0.438 424 A N 0.172 122.997 122.820 0.008 0.000 2.235 424 A HA -0.012 4.310 4.320 0.002 0.000 0.208 424 A C 0.609 178.198 177.584 0.009 0.000 1.172 424 A CA 0.783 52.823 52.037 0.006 0.000 0.786 424 A CB -0.359 18.642 19.000 0.003 0.000 0.804 424 A HN 0.736 nan 8.150 nan 0.000 0.479 425 N N -1.217 117.492 118.700 0.014 0.000 2.869 425 N HA -0.148 4.593 4.740 0.002 0.000 0.249 425 N C -0.581 174.939 175.510 0.017 0.000 1.104 425 N CA 1.111 54.171 53.050 0.016 0.000 0.760 425 N CB -1.784 36.710 38.487 0.012 0.000 1.108 425 N HN 0.715 nan 8.380 nan 0.000 0.555 426 Q N 0.572 120.382 119.800 0.017 0.000 2.278 426 Q HA 0.205 4.547 4.340 0.002 0.000 0.257 426 Q C 0.189 176.206 176.000 0.029 0.000 0.928 426 Q CA -0.692 55.121 55.803 0.016 0.000 0.932 426 Q CB 1.460 30.203 28.738 0.007 0.000 1.221 426 Q HN 0.246 nan 8.270 nan 0.000 0.434 427 R N 3.415 123.934 120.500 0.032 0.000 2.480 427 R HA 0.022 4.363 4.340 0.002 0.000 0.303 427 R C -0.405 175.930 176.300 0.057 0.000 0.985 427 R CA -0.082 56.048 56.100 0.049 0.000 1.051 427 R CB 0.107 30.429 30.300 0.037 0.000 0.935 427 R HN 0.556 nan 8.270 nan 0.000 0.410 428 L N 4.264 125.541 121.223 0.091 0.000 2.506 428 L HA -0.053 4.288 4.340 0.002 0.000 0.281 428 L C 0.748 177.681 176.870 0.104 0.000 1.228 428 L CA -0.228 54.666 54.840 0.090 0.000 0.850 428 L CB -0.118 42.029 42.059 0.147 0.000 1.110 428 L HN 0.812 nan 8.230 nan 0.000 0.496 429 N N 2.929 121.685 118.700 0.093 0.000 2.381 429 N HA 0.141 4.882 4.740 0.002 0.000 0.241 429 N C -2.542 173.069 175.510 0.169 0.000 1.279 429 N CA -1.229 51.892 53.050 0.118 0.000 0.896 429 N CB -0.350 38.200 38.487 0.106 0.000 1.118 429 N HN 0.214 nan 8.380 nan 0.000 0.438 433 Q N 1.529 121.473 119.800 0.240 0.000 2.045 433 Q HA -0.070 4.272 4.340 0.002 0.000 0.206 433 Q C 1.905 178.034 176.000 0.215 0.000 0.991 433 Q CA 2.162 58.120 55.803 0.259 0.000 0.851 433 Q CB -0.323 28.545 28.738 0.216 0.000 0.911 433 Q HN 0.540 nan 8.270 nan 0.000 0.418 434 L N -0.599 120.737 121.223 0.187 0.000 2.017 434 L HA -0.193 4.148 4.340 0.002 0.000 0.208 434 L C 2.272 179.296 176.870 0.256 0.000 1.073 434 L CA 0.760 55.734 54.840 0.223 0.000 0.745 434 L CB -0.645 41.594 42.059 0.301 0.000 0.894 434 L HN 0.275 nan 8.230 nan 0.000 0.432 435 L N -0.157 121.168 121.223 0.170 0.000 1.971 435 L HA -0.235 4.106 4.340 0.002 0.000 0.215 435 L C 2.835 179.672 176.870 -0.054 0.000 1.072 435 L CA 1.835 56.703 54.840 0.046 0.000 0.758 435 L CB -0.535 41.408 42.059 -0.194 0.000 0.889 435 L HN 0.124 nan 8.230 nan 0.000 0.433 436 R N -1.129 119.247 120.500 -0.207 0.000 2.096 436 R HA -0.199 4.142 4.340 0.002 0.000 0.235 436 R C 2.259 178.304 176.300 -0.424 0.000 1.127 436 R CA 1.646 57.457 56.100 -0.481 0.000 0.968 436 R CB -1.540 28.157 30.300 -1.005 0.000 0.861 436 R HN 0.640 nan 8.270 nan 0.000 0.440 437 H N -0.056 118.840 119.070 -0.290 0.000 2.290 437 H HA -0.122 4.436 4.556 0.002 0.000 0.298 437 H C 1.442 176.611 175.328 -0.266 0.000 1.087 437 H CA 2.060 58.026 56.048 -0.136 0.000 1.291 437 H CB -0.234 29.378 29.762 -0.250 0.000 1.369 437 H HN 0.105 nan 8.280 nan 0.000 0.492 438 F N 0.387 120.319 119.950 -0.030 0.000 2.456 438 F HA 0.024 4.552 4.527 0.002 0.000 0.298 438 F C 2.575 178.274 175.800 -0.170 0.000 1.104 438 F CA 0.718 58.645 58.000 -0.122 0.000 1.435 438 F CB -0.331 38.661 39.000 -0.013 0.000 1.078 438 F HN 0.267 nan 8.300 nan 0.000 0.546 439 Q N 0.293 120.086 119.800 -0.012 0.000 2.167 439 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 439 Q C 2.055 177.996 176.000 -0.098 0.000 0.970 439 Q CA 1.236 56.998 55.803 -0.068 0.000 0.855 439 Q CB -0.090 28.590 28.738 -0.097 0.000 0.911 439 Q HN 0.407 nan 8.270 nan 0.000 0.438 440 K N 0.096 120.417 120.400 -0.132 0.000 2.057 440 K HA -0.081 4.240 4.320 0.002 0.000 0.206 440 K C 0.164 176.693 176.600 -0.118 0.000 1.050 440 K CA 1.063 57.285 56.287 -0.109 0.000 0.935 440 K CB 0.171 32.626 32.500 -0.076 0.000 0.715 440 K HN 0.044 nan 8.250 nan 0.000 0.439 441 D N -1.972 118.328 120.400 -0.166 0.000 2.861 441 D HA 0.253 4.894 4.640 0.002 0.000 0.216 441 D C -1.228 175.012 176.300 -0.100 0.000 1.323 441 D CA -0.330 53.586 54.000 -0.140 0.000 0.917 441 D CB 1.644 42.368 40.800 -0.128 0.000 1.582 441 D HN 0.017 nan 8.370 nan 0.000 0.576 442 A N 3.786 126.503 122.820 -0.172 0.000 2.503 442 A HA 0.196 4.517 4.320 0.002 0.000 0.263 442 A C 1.554 178.932 177.584 -0.343 0.000 1.258 442 A CA -0.174 51.683 52.037 -0.300 0.000 0.936 442 A CB 0.011 18.558 19.000 -0.756 0.000 1.070 442 A HN 0.519 nan 8.150 nan 0.000 0.522 443 K N -0.266 120.059 120.400 -0.126 0.000 2.032 443 K HA -0.130 4.191 4.320 0.002 0.000 0.209 443 K C 1.696 178.348 176.600 0.087 0.000 1.048 443 K CA 1.796 58.079 56.287 -0.007 0.000 0.927 443 K CB -0.246 32.268 32.500 0.023 0.000 0.712 443 K HN 0.307 nan 8.250 nan 0.000 0.441 444 V N 1.487 121.479 119.914 0.130 0.000 2.427 444 V HA -0.213 3.909 4.120 0.002 0.000 0.248 444 V C 2.160 178.378 176.094 0.207 0.000 1.051 444 V CA 1.296 63.707 62.300 0.185 0.000 1.048 444 V CB -0.418 31.544 31.823 0.232 0.000 0.666 444 V HN 0.252 nan 8.190 nan 0.000 0.456 445 L N -0.629 120.700 121.223 0.177 0.000 2.017 445 L HA -0.099 4.242 4.340 0.002 0.000 0.208 445 L C 2.245 179.290 176.870 0.292 0.000 1.073 445 L CA 2.146 57.036 54.840 0.084 0.000 0.745 445 L CB -0.736 41.115 42.059 -0.346 0.000 0.894 445 L HN 0.187 nan 8.230 nan 0.000 0.432 446 F N -0.098 119.867 119.950 0.023 0.000 2.113 446 F HA -0.130 4.398 4.527 0.002 0.000 0.297 446 F C 2.632 178.493 175.800 0.101 0.000 1.103 446 F CA 1.033 59.049 58.000 0.026 0.000 1.248 446 F CB -1.184 37.810 39.000 -0.010 0.000 0.999 446 F HN 0.224 nan 8.300 nan 0.000 0.475 447 Q N -0.173 119.800 119.800 0.289 0.000 2.291 447 Q HA -0.109 4.232 4.340 0.002 0.000 0.205 447 Q C 1.286 177.392 176.000 0.177 0.000 0.970 447 Q CA 0.907 56.827 55.803 0.195 0.000 0.876 447 Q CB -0.427 28.400 28.738 0.149 0.000 0.935 447 Q HN 0.501 nan 8.270 nan 0.000 0.455 448 N N -1.015 117.809 118.700 0.207 0.000 2.205 448 N HA -0.031 4.710 4.740 0.002 0.000 0.201 448 N C 1.024 176.643 175.510 0.182 0.000 1.128 448 N CA -0.182 52.968 53.050 0.166 0.000 0.867 448 N CB 0.255 38.829 38.487 0.146 0.000 0.996 448 N HN 0.354 nan 8.380 nan 0.000 0.503 449 W N 2.423 123.754 121.300 0.051 0.000 2.374 449 W HA -0.039 4.622 4.660 0.001 0.000 0.288 449 W C 0.171 176.698 176.519 0.013 0.000 1.218 449 W CA 1.809 59.170 57.345 0.026 0.000 1.245 449 W CB 0.310 29.780 29.460 0.017 0.000 1.126 449 W HN -0.004 nan 8.180 nan 0.000 0.545 450 G N 1.588 110.435 108.800 0.078 0.000 2.742 450 G HA2 0.017 3.978 3.960 0.002 0.000 0.686 450 G HA3 0.017 3.978 3.960 0.002 0.000 0.686 450 G C -1.914 173.038 174.900 0.087 0.000 1.220 450 G CA -0.500 44.591 45.100 -0.015 0.000 0.783 450 G HN 0.161 nan 8.290 nan 0.000 0.646 451 I N 0.998 121.602 120.570 0.058 0.000 2.740 451 I HA 0.883 5.054 4.170 0.002 0.000 0.303 451 I C -0.118 176.032 176.117 0.055 0.000 1.044 451 I CA -0.753 60.588 61.300 0.069 0.000 1.064 451 I CB 1.972 40.008 38.000 0.061 0.000 1.249 451 I HN 0.919 nan 8.210 nan 0.000 0.433 452 E N 4.625 124.861 120.200 0.062 0.000 2.390 452 E HA 0.339 4.691 4.350 0.002 0.000 0.277 452 E C -1.339 175.317 176.600 0.094 0.000 0.939 452 E CA -0.858 55.584 56.400 0.069 0.000 0.769 452 E CB 1.276 31.008 29.700 0.054 0.000 1.251 452 E HN 0.593 nan 8.360 nan 0.000 0.450 453 H N 1.919 120.994 119.070 0.009 0.000 2.707 453 H HA 0.352 4.909 4.556 0.002 0.000 0.359 453 H C -0.185 175.147 175.328 0.008 0.000 1.113 453 H CA 0.053 56.106 56.048 0.007 0.000 1.422 453 H CB 0.862 30.627 29.762 0.005 0.000 1.443 453 H HN 0.558 nan 8.280 nan 0.000 0.591 454 I N 0.975 121.277 120.570 -0.446 0.000 2.785 454 I HA 0.343 4.514 4.170 0.002 0.000 0.302 454 I C -0.866 175.078 176.117 -0.288 0.000 1.069 454 I CA -1.146 60.004 61.300 -0.250 0.000 1.045 454 I CB 2.489 40.398 38.000 -0.152 0.000 1.236 454 I HN 0.343 nan 8.210 nan 0.000 0.429 455 D N 3.204 123.529 120.400 -0.124 0.000 2.304 455 D HA 0.179 4.820 4.640 0.002 0.000 0.247 455 D C -0.472 175.785 176.300 -0.072 0.000 1.089 455 D CA -0.121 53.834 54.000 -0.076 0.000 0.910 455 D CB 0.781 41.565 40.800 -0.027 0.000 1.199 455 D HN 0.467 nan 8.370 nan 0.000 0.426 456 N N 0.919 119.588 118.700 -0.052 0.000 2.416 456 N HA 0.090 4.831 4.740 0.002 0.000 0.271 456 N C -0.208 175.286 175.510 -0.026 0.000 1.245 456 N CA 0.111 53.139 53.050 -0.038 0.000 0.940 456 N CB 0.795 39.267 38.487 -0.024 0.000 1.175 456 N HN 0.134 nan 8.380 nan 0.000 0.483 462 G N -0.297 108.474 108.800 -0.049 0.000 2.599 462 G HA2 0.617 4.578 3.960 0.002 0.000 0.264 462 G HA3 0.617 4.578 3.960 0.002 0.000 0.264 462 G C -0.712 174.155 174.900 -0.056 0.000 1.200 462 G CA -0.132 44.936 45.100 -0.053 0.000 0.896 462 G HN 1.795 nan 8.290 nan 0.000 0.536 463 V N 1.161 121.033 119.914 -0.070 0.000 2.686 463 V HA 0.556 4.677 4.120 0.002 0.000 0.306 463 V C -0.315 175.724 176.094 -0.092 0.000 1.065 463 V CA -0.858 61.391 62.300 -0.084 0.000 0.894 463 V CB 1.579 33.332 31.823 -0.117 0.000 1.004 463 V HN 0.642 nan 8.190 nan 0.000 0.424 464 L N 6.902 128.086 121.223 -0.065 0.000 2.416 464 L HA 0.484 4.825 4.340 0.002 0.000 0.262 464 L C -1.311 175.516 176.870 -0.072 0.000 1.093 464 L CA -1.671 53.142 54.840 -0.046 0.000 0.801 464 L CB 0.915 42.970 42.059 -0.007 0.000 1.191 464 L HN 0.438 nan 8.230 nan 0.000 0.459 465 P HA -0.155 nan 4.420 nan 0.000 0.216 465 P C -0.306 177.080 177.300 0.144 0.000 1.150 465 P CA 1.036 64.155 63.100 0.031 0.000 0.843 465 P CB -0.170 31.604 31.700 0.124 0.000 0.787 469 P HA 0.503 nan 4.420 nan 0.000 0.275 469 P C -0.821 176.467 177.300 -0.020 0.000 1.228 469 P CA -0.278 62.808 63.100 -0.023 0.000 0.786 469 P CB 1.108 32.796 31.700 -0.020 0.000 0.927 470 S N -0.005 115.679 115.700 -0.027 0.000 2.536 470 S HA 0.414 4.886 4.470 0.002 0.000 0.271 470 S C 0.606 175.185 174.600 -0.036 0.000 1.134 470 S CA -0.360 57.825 58.200 -0.024 0.000 0.897 470 S CB 0.795 63.982 63.200 -0.021 0.000 1.094 470 S HN 0.511 nan 8.310 nan 0.000 0.473 471 T N 0.723 115.256 114.554 -0.034 0.000 3.086 471 T HA 0.398 4.749 4.350 0.002 0.000 0.250 471 T C 0.292 174.947 174.700 -0.074 0.000 1.074 471 T CA 0.024 62.096 62.100 -0.046 0.000 0.988 471 T CB -0.122 68.728 68.868 -0.031 0.000 0.988 471 T HN 0.572 nan 8.240 nan 0.000 0.530 477 G N 3.683 112.580 108.800 0.162 0.000 2.184 477 G HA2 -0.234 3.727 3.960 0.002 0.000 0.264 477 G HA3 -0.234 3.727 3.960 0.002 0.000 0.264 477 G C -0.067 174.887 174.900 0.091 0.000 0.975 477 G CA 0.526 45.709 45.100 0.139 0.000 0.642 477 G HN 0.392 nan 8.290 nan 0.000 0.536 478 I N 0.879 121.478 120.570 0.049 0.000 2.336 478 I HA 0.647 4.818 4.170 0.002 0.000 0.292 478 I C 0.325 176.413 176.117 -0.049 0.000 0.991 478 I CA -0.781 60.494 61.300 -0.041 0.000 1.227 478 I CB 1.343 39.255 38.000 -0.147 0.000 1.366 478 I HN -0.002 nan 8.210 nan 0.000 0.466 479 R N 4.489 124.956 120.500 -0.054 0.000 2.795 479 R HA 0.694 5.036 4.340 0.002 0.000 0.275 479 R C -1.201 175.063 176.300 -0.060 0.000 0.981 479 R CA -0.928 55.142 56.100 -0.051 0.000 0.917 479 R CB 2.616 32.896 30.300 -0.033 0.000 1.202 479 R HN 0.303 nan 8.270 nan 0.000 0.469 480 V N 1.070 120.951 119.914 -0.055 0.000 2.417 480 V HA 0.266 4.388 4.120 0.002 0.000 0.291 480 V C 0.517 176.589 176.094 -0.038 0.000 1.024 480 V CA -0.647 61.623 62.300 -0.050 0.000 0.861 480 V CB 1.792 33.585 31.823 -0.050 0.000 0.985 480 V HN 0.793 nan 8.190 nan 0.000 0.436 481 S N 4.965 120.645 115.700 -0.035 0.000 2.549 481 S HA 0.349 4.820 4.470 0.002 0.000 0.279 481 S C 0.071 174.657 174.600 -0.023 0.000 1.321 481 S CA -0.272 57.912 58.200 -0.027 0.000 1.054 481 S CB 0.256 63.441 63.200 -0.026 0.000 0.899 481 S HN 0.690 nan 8.310 nan 0.000 0.497 482 K N 0.000 120.388 120.400 -0.021 0.000 2.780 482 K HA 0.000 4.321 4.320 0.002 0.000 0.191 482 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 482 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 482 K HN 0.000 nan 8.250 nan 0.000 0.543