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_E DATA FIRST_RESID 320 DATA SEQUENCE SSSFSFGGFT FKRTSGSSIK REEEVLTGNL QTLKIRVHEG YEEFTXVGKR DATA SEQUENCE ATAILRKATR RLVQLIVSGK DEQSIAEAII VAXVFSQEDC XIKAVRGDLN DATA SEQUENCE FVNXXXXRLN 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 0.000 174.809 174.600 0.349 0.000 1.055 320 S CA 0.000 58.310 58.200 0.184 0.000 1.107 320 S CB 0.000 63.283 63.200 0.139 0.000 0.593 321 S N 0.028 115.925 115.700 0.329 0.000 2.568 321 S HA 0.546 5.016 4.470 -0.000 0.000 0.232 321 S C 0.187 174.990 174.600 0.338 0.000 0.975 321 S CA -0.099 58.317 58.200 0.359 0.000 0.949 321 S CB 0.603 63.911 63.200 0.181 0.000 0.829 321 S HN 0.334 nan 8.310 nan 0.000 0.479 322 S N 0.528 116.459 115.700 0.385 0.000 2.626 322 S HA 0.708 5.177 4.470 -0.000 0.000 0.275 322 S C -1.354 173.417 174.600 0.286 0.000 1.175 322 S CA -0.833 57.470 58.200 0.171 0.000 0.982 322 S CB 0.507 63.789 63.200 0.136 0.000 1.093 322 S HN 0.665 nan 8.310 nan 0.000 0.472 323 F N 0.338 120.380 119.950 0.154 0.000 2.842 323 F HA 0.715 5.242 4.527 -0.001 0.000 0.319 323 F C -0.718 175.188 175.800 0.177 0.000 1.159 323 F CA -1.004 57.071 58.000 0.124 0.000 0.902 323 F CB 0.931 39.971 39.000 0.067 0.000 1.311 323 F HN 0.317 nan 8.300 nan 0.000 0.453 324 S N 1.170 117.107 115.700 0.395 0.000 2.451 324 S HA 0.769 5.238 4.470 -0.000 0.000 0.301 324 S C -1.727 173.186 174.600 0.520 0.000 1.116 324 S CA -0.375 58.037 58.200 0.353 0.000 1.093 324 S CB 0.637 63.977 63.200 0.232 0.000 1.017 324 S HN 0.687 nan 8.310 nan 0.000 0.482 325 F N 3.125 123.274 119.950 0.331 0.000 2.607 325 F HA 0.546 5.073 4.527 -0.000 0.000 0.322 325 F C 0.545 176.538 175.800 0.321 0.000 1.176 325 F CA 0.012 58.160 58.000 0.247 0.000 0.977 325 F CB 1.202 40.214 39.000 0.021 0.000 1.242 325 F HN 0.781 nan 8.300 nan 0.000 0.465 326 G N 3.121 111.686 108.800 -0.392 0.000 2.225 326 G HA2 0.121 4.081 3.960 -0.000 0.000 0.267 326 G HA3 0.121 4.081 3.960 -0.000 0.000 0.267 326 G C 1.117 176.026 174.900 0.014 0.000 1.024 326 G CA 0.887 45.807 45.100 -0.301 0.000 0.784 326 G HN 2.353 nan 8.290 nan 0.000 0.507 327 G N -2.597 106.201 108.800 -0.003 0.000 2.157 327 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.248 327 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.248 327 G C 0.151 174.865 174.900 -0.309 0.000 0.979 327 G CA 0.395 45.403 45.100 -0.154 0.000 0.650 327 G HN 1.260 nan 8.290 nan 0.000 0.529 328 F N 1.166 121.135 119.950 0.032 0.000 2.482 328 F HA 0.567 5.094 4.527 -0.000 0.000 0.331 328 F C 0.710 176.548 175.800 0.064 0.000 1.115 328 F CA -0.619 57.370 58.000 -0.018 0.000 0.955 328 F CB 2.142 41.058 39.000 -0.141 0.000 1.136 328 F HN -0.075 nan 8.300 nan 0.000 0.452 329 T N 4.258 118.882 114.554 0.117 0.000 2.737 329 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 329 T C -0.478 174.186 174.700 -0.060 0.000 0.922 329 T CA -0.011 62.127 62.100 0.062 0.000 1.079 329 T CB -0.295 68.577 68.868 0.007 0.000 0.892 329 T HN 0.211 nan 8.240 nan 0.000 0.514 330 F N 3.039 122.748 119.950 -0.402 0.000 2.404 330 F HA 0.391 4.918 4.527 -0.001 0.000 0.345 330 F C 1.071 176.633 175.800 -0.398 0.000 1.110 330 F CA -0.780 56.871 58.000 -0.581 0.000 1.130 330 F CB 1.111 39.299 39.000 -1.353 0.000 1.129 330 F HN 0.213 nan 8.300 nan 0.000 0.500 331 K N 3.748 124.161 120.400 0.021 0.000 2.535 331 K HA 0.310 4.629 4.320 -0.000 0.000 0.253 331 K C -0.600 176.091 176.600 0.152 0.000 0.953 331 K CA -0.913 55.418 56.287 0.073 0.000 0.863 331 K CB 2.214 34.721 32.500 0.012 0.000 1.111 331 K HN 0.560 nan 8.250 nan 0.000 0.431 332 R N 1.711 122.301 120.500 0.149 0.000 2.449 332 R HA 0.002 4.342 4.340 -0.000 0.000 0.296 332 R C 0.662 176.866 176.300 -0.160 0.000 1.047 332 R CA 0.607 56.571 56.100 -0.226 0.000 1.018 332 R CB 0.407 30.552 30.300 -0.259 0.000 0.962 332 R HN 0.774 nan 8.270 nan 0.000 0.428 333 T N -1.027 113.401 114.554 -0.211 0.000 2.971 333 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 333 T C 0.305 174.946 174.700 -0.098 0.000 1.022 333 T CA -0.189 61.846 62.100 -0.108 0.000 0.980 333 T CB 0.521 69.348 68.868 -0.067 0.000 1.044 333 T HN 0.315 nan 8.240 nan 0.000 0.501 334 S N -0.770 114.831 115.700 -0.164 0.000 2.579 334 S HA 0.701 5.171 4.470 -0.000 0.000 0.272 334 S C 0.114 174.616 174.600 -0.163 0.000 1.141 334 S CA -0.025 58.126 58.200 -0.082 0.000 0.843 334 S CB 1.429 64.651 63.200 0.038 0.000 1.122 334 S HN 1.130 nan 8.310 nan 0.000 0.468 335 G N 1.651 110.437 108.800 -0.023 0.000 2.632 335 G HA2 0.168 4.128 3.960 -0.000 0.000 0.224 335 G HA3 0.168 4.128 3.960 -0.000 0.000 0.224 335 G C -0.409 174.466 174.900 -0.042 0.000 1.341 335 G CA 0.041 45.136 45.100 -0.010 0.000 0.880 335 G HN 2.033 nan 8.290 nan 0.000 0.566 336 S N -2.143 113.548 115.700 -0.015 0.000 2.611 336 S HA 0.934 5.404 4.470 -0.000 0.000 0.270 336 S C -0.548 174.087 174.600 0.059 0.000 1.131 336 S CA 0.670 58.886 58.200 0.025 0.000 0.826 336 S CB 1.326 64.550 63.200 0.040 0.000 1.095 336 S HN 2.737 nan 8.310 nan 0.000 0.461 337 S N 0.151 115.906 115.700 0.092 0.000 2.607 337 S HA 0.851 5.320 4.470 -0.000 0.000 0.273 337 S C -0.634 174.009 174.600 0.073 0.000 1.148 337 S CA -0.861 57.405 58.200 0.110 0.000 0.833 337 S CB 0.935 64.254 63.200 0.199 0.000 1.130 337 S HN 1.699 nan 8.310 nan 0.000 0.470 338 I N -1.534 119.049 120.570 0.022 0.000 3.023 338 I HA 0.760 4.930 4.170 -0.000 0.000 0.312 338 I C -1.097 174.923 176.117 -0.162 0.000 1.056 338 I CA -1.262 60.012 61.300 -0.045 0.000 1.033 338 I CB 1.843 39.825 38.000 -0.030 0.000 1.233 338 I HN 0.617 nan 8.210 nan 0.000 0.462 339 K N 1.901 122.164 120.400 -0.228 0.000 2.328 339 K HA 0.641 4.961 4.320 -0.000 0.000 0.246 339 K C -1.055 175.429 176.600 -0.194 0.000 0.955 339 K CA -0.916 55.158 56.287 -0.354 0.000 0.817 339 K CB 2.605 34.838 32.500 -0.444 0.000 1.208 339 K HN 0.538 nan 8.250 nan 0.000 0.432 340 R N 2.078 122.475 120.500 -0.173 0.000 2.510 340 R HA 0.094 4.434 4.340 -0.000 0.000 0.287 340 R C -1.398 174.846 176.300 -0.093 0.000 1.084 340 R CA -0.486 55.551 56.100 -0.104 0.000 0.934 340 R CB 1.713 31.968 30.300 -0.073 0.000 1.201 340 R HN 0.812 nan 8.270 nan 0.000 0.431 341 E N 3.092 123.248 120.200 -0.074 0.000 2.324 341 E HA 0.042 4.392 4.350 -0.000 0.000 0.271 341 E C -0.965 175.612 176.600 -0.039 0.000 1.028 341 E CA 0.459 56.826 56.400 -0.055 0.000 0.890 341 E CB 0.809 30.483 29.700 -0.044 0.000 1.004 341 E HN 0.479 nan 8.360 nan 0.000 0.431 342 E N 3.087 123.269 120.200 -0.031 0.000 2.393 342 E HA 0.245 4.595 4.350 -0.000 0.000 0.273 342 E C -1.191 175.402 176.600 -0.012 0.000 0.918 342 E CA -0.834 55.553 56.400 -0.021 0.000 0.773 342 E CB 1.800 31.487 29.700 -0.021 0.000 1.275 342 E HN 0.462 nan 8.360 nan 0.000 0.451 343 E N 1.494 121.690 120.200 -0.007 0.000 2.113 343 E HA 0.303 4.652 4.350 -0.000 0.000 0.273 343 E C -0.750 175.852 176.600 0.003 0.000 0.924 343 E CA -0.564 55.836 56.400 -0.001 0.000 0.764 343 E CB 1.612 31.311 29.700 -0.002 0.000 1.104 343 E HN 0.251 nan 8.360 nan 0.000 0.406 344 V N 1.182 121.101 119.914 0.009 0.000 2.881 344 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 344 V C -0.451 175.654 176.094 0.018 0.000 1.070 344 V CA -1.002 61.307 62.300 0.016 0.000 0.976 344 V CB 1.388 33.225 31.823 0.025 0.000 1.038 344 V HN 0.510 nan 8.190 nan 0.000 0.446 345 L N 3.095 124.331 121.223 0.021 0.000 2.341 345 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 345 L C 0.701 177.589 176.870 0.030 0.000 1.005 345 L CA -0.313 54.539 54.840 0.020 0.000 0.818 345 L CB 2.287 44.355 42.059 0.014 0.000 1.259 345 L HN 1.064 nan 8.230 nan 0.000 0.418 346 T N -0.758 113.811 114.554 0.024 0.000 2.828 346 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 346 T C 1.394 176.113 174.700 0.032 0.000 1.019 346 T CA -0.134 61.985 62.100 0.031 0.000 1.031 346 T CB 1.393 70.261 68.868 -0.000 0.000 1.001 346 T HN 0.715 nan 8.240 nan 0.000 0.531 347 G N 0.520 109.350 108.800 0.050 0.000 2.564 347 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 347 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 347 G C 1.240 176.156 174.900 0.026 0.000 1.120 347 G CA 0.438 45.568 45.100 0.050 0.000 0.752 347 G HN 0.758 nan 8.290 nan 0.000 0.558 348 N N -0.283 118.421 118.700 0.007 0.000 2.184 348 N HA 0.137 4.877 4.740 -0.000 0.000 0.206 348 N C 0.902 176.408 175.510 -0.006 0.000 1.151 348 N CA -0.299 52.747 53.050 -0.006 0.000 0.878 348 N CB -0.033 38.437 38.487 -0.029 0.000 1.014 348 N HN 0.194 nan 8.380 nan 0.000 0.512 349 L N -0.193 121.031 121.223 0.000 0.000 3.730 349 L HA -0.245 4.095 4.340 -0.000 0.000 0.410 349 L C -0.125 176.741 176.870 -0.007 0.000 1.234 349 L CA 0.272 55.112 54.840 -0.001 0.000 0.911 349 L CB -1.847 40.212 42.059 -0.000 0.000 1.942 349 L HN 0.325 nan 8.230 nan 0.000 0.860 350 Q N 0.633 120.426 119.800 -0.011 0.000 2.256 350 Q HA 0.396 4.735 4.340 -0.000 0.000 0.254 350 Q C -0.016 175.981 176.000 -0.004 0.000 0.916 350 Q CA -0.392 55.402 55.803 -0.015 0.000 0.932 350 Q CB 1.370 30.090 28.738 -0.029 0.000 1.207 350 Q HN 0.203 nan 8.270 nan 0.000 0.426 351 T N 4.988 119.541 114.554 -0.003 0.000 2.794 351 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 351 T C -0.272 174.432 174.700 0.007 0.000 0.949 351 T CA -0.176 61.926 62.100 0.003 0.000 1.101 351 T CB 0.156 69.024 68.868 0.001 0.000 0.905 351 T HN 0.445 nan 8.240 nan 0.000 0.516 352 L N 3.378 124.609 121.223 0.014 0.000 2.341 352 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 352 L C 0.325 177.204 176.870 0.016 0.000 1.005 352 L CA -0.904 53.949 54.840 0.020 0.000 0.818 352 L CB 1.853 43.933 42.059 0.034 0.000 1.259 352 L HN 0.428 nan 8.230 nan 0.000 0.418 353 K N 5.133 125.541 120.400 0.014 0.000 2.284 353 K HA 0.520 4.840 4.320 -0.000 0.000 0.287 353 K C -0.781 175.823 176.600 0.007 0.000 1.081 353 K CA -0.331 55.960 56.287 0.006 0.000 0.910 353 K CB 0.590 33.092 32.500 0.003 0.000 1.088 353 K HN 0.559 nan 8.250 nan 0.000 0.478 354 I N 0.345 120.915 120.570 -0.001 0.000 2.785 354 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 354 I C -0.716 175.381 176.117 -0.032 0.000 1.069 354 I CA -1.292 60.003 61.300 -0.009 0.000 1.045 354 I CB 2.046 40.044 38.000 -0.003 0.000 1.236 354 I HN 0.327 nan 8.210 nan 0.000 0.429 355 R N 3.766 124.238 120.500 -0.047 0.000 2.220 355 R HA 0.460 4.799 4.340 -0.000 0.000 0.340 355 R C -0.954 175.288 176.300 -0.098 0.000 1.076 355 R CA -0.635 55.409 56.100 -0.092 0.000 0.920 355 R CB 1.287 31.515 30.300 -0.120 0.000 1.062 355 R HN 0.498 nan 8.270 nan 0.000 0.469 356 V N 4.935 124.789 119.914 -0.100 0.000 2.470 356 V HA 0.011 4.131 4.120 -0.000 0.000 0.276 356 V C 0.678 176.694 176.094 -0.130 0.000 1.040 356 V CA -0.100 62.157 62.300 -0.071 0.000 1.008 356 V CB 0.463 32.258 31.823 -0.048 0.000 0.990 356 V HN 0.653 nan 8.190 nan 0.000 0.477 357 H N 4.367 123.357 119.070 -0.132 0.000 2.620 357 H HA 0.353 4.908 4.556 -0.001 0.000 0.313 357 H C -0.289 175.006 175.328 -0.055 0.000 1.075 357 H CA -0.239 55.746 56.048 -0.104 0.000 1.397 357 H CB 1.217 30.889 29.762 -0.149 0.000 1.446 357 H HN 0.679 nan 8.280 nan 0.000 0.493 358 E N 1.915 122.140 120.200 0.041 0.000 2.145 358 E HA 0.523 4.872 4.350 -0.000 0.000 0.270 358 E C -0.129 176.513 176.600 0.069 0.000 0.906 358 E CA -0.835 55.590 56.400 0.041 0.000 0.761 358 E CB 2.247 31.952 29.700 0.007 0.000 1.116 358 E HN 0.895 nan 8.360 nan 0.000 0.408 359 G N 1.916 110.769 108.800 0.088 0.000 2.402 359 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.666 359 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.666 359 G C -1.712 173.270 174.900 0.136 0.000 1.402 359 G CA -1.213 43.953 45.100 0.110 0.000 0.920 359 G HN 0.435 nan 8.290 nan 0.000 0.651 360 Y N 1.376 121.709 120.300 0.055 0.000 2.526 360 Y HA 0.563 5.113 4.550 0.000 0.000 0.330 360 Y C 0.427 176.352 175.900 0.041 0.000 1.156 360 Y CA 0.618 58.751 58.100 0.054 0.000 1.419 360 Y CB 0.663 39.142 38.460 0.033 0.000 1.250 360 Y HN 0.611 nan 8.280 nan 0.000 0.540 361 E N 4.641 124.349 120.200 -0.821 0.000 2.343 361 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 361 E C -1.659 174.416 176.600 -0.876 0.000 0.910 361 E CA -1.024 54.911 56.400 -0.775 0.000 0.757 361 E CB 2.187 31.681 29.700 -0.344 0.000 1.218 361 E HN 0.671 nan 8.360 nan 0.000 0.435 362 E N 2.503 122.237 120.200 -0.777 0.000 2.199 362 E HA 0.494 4.844 4.350 -0.000 0.000 0.269 362 E C -1.489 174.792 176.600 -0.531 0.000 0.899 362 E CA -0.524 55.623 56.400 -0.422 0.000 0.772 362 E CB 0.968 30.557 29.700 -0.184 0.000 1.155 362 E HN 0.257 nan 8.360 nan 0.000 0.408 363 F N 0.916 120.833 119.950 -0.055 0.000 2.563 363 F HA 0.316 4.843 4.527 0.001 0.000 0.316 363 F C 0.766 176.479 175.800 -0.145 0.000 1.076 363 F CA -0.666 57.287 58.000 -0.078 0.000 0.921 363 F CB 2.088 41.058 39.000 -0.050 0.000 1.209 363 F HN 0.391 nan 8.300 nan 0.000 0.462 367 G N 2.434 111.217 108.800 -0.029 0.000 2.820 367 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 367 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 367 G C 0.319 175.076 174.900 -0.237 0.000 1.323 367 G CA -0.561 44.283 45.100 -0.427 0.000 1.055 367 G HN 0.624 nan 8.290 nan 0.000 0.520 368 K N -0.723 119.515 120.400 -0.269 0.000 2.147 368 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 368 K C 1.721 178.256 176.600 -0.109 0.000 1.049 368 K CA 0.943 57.136 56.287 -0.157 0.000 0.936 368 K CB 0.064 32.474 32.500 -0.150 0.000 0.722 368 K HN 0.232 nan 8.250 nan 0.000 0.446 369 R N -1.030 119.402 120.500 -0.114 0.000 2.549 369 R HA 0.320 4.660 4.340 -0.000 0.000 0.344 369 R C -0.558 175.740 176.300 -0.004 0.000 0.979 369 R CA -0.006 56.062 56.100 -0.053 0.000 1.140 369 R CB 1.796 32.065 30.300 -0.052 0.000 1.377 369 R HN 0.004 nan 8.270 nan 0.000 0.541 370 A N 0.640 123.479 122.820 0.031 0.000 2.608 370 A HA 0.559 4.878 4.320 -0.000 0.000 0.292 370 A C -0.699 176.974 177.584 0.148 0.000 1.066 370 A CA -0.534 51.563 52.037 0.099 0.000 0.676 370 A CB 1.600 20.695 19.000 0.157 0.000 1.277 370 A HN 0.063 nan 8.150 nan 0.000 0.413 371 T N -1.521 113.075 114.554 0.069 0.000 2.883 371 T HA 0.998 5.348 4.350 -0.000 0.000 0.296 371 T C -0.362 174.303 174.700 -0.058 0.000 1.117 371 T CA -0.055 62.059 62.100 0.023 0.000 1.006 371 T CB 1.700 70.562 68.868 -0.010 0.000 1.191 371 T HN 2.494 nan 8.240 nan 0.000 0.508 372 A N 1.126 123.870 122.820 -0.128 0.000 2.609 372 A HA 0.812 5.131 4.320 -0.000 0.000 0.291 372 A C -1.468 176.029 177.584 -0.145 0.000 1.096 372 A CA -1.082 50.859 52.037 -0.160 0.000 0.684 372 A CB 1.258 20.105 19.000 -0.255 0.000 1.282 372 A HN 0.949 nan 8.150 nan 0.000 0.412 373 I N 0.883 121.391 120.570 -0.103 0.000 2.436 373 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 373 I C -1.174 174.919 176.117 -0.040 0.000 1.010 373 I CA -0.723 60.539 61.300 -0.063 0.000 1.098 373 I CB 1.784 39.766 38.000 -0.029 0.000 1.266 373 I HN 0.536 nan 8.210 nan 0.000 0.434 374 L N 7.082 128.307 121.223 0.003 0.000 2.376 374 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 374 L C -0.831 176.122 176.870 0.137 0.000 0.987 374 L CA -0.177 54.704 54.840 0.067 0.000 0.828 374 L CB 1.448 43.547 42.059 0.068 0.000 1.249 374 L HN 0.506 nan 8.230 nan 0.000 0.409 375 R N 4.368 124.952 120.500 0.141 0.000 2.407 375 R HA 0.632 4.971 4.340 -0.000 0.000 0.303 375 R C -0.923 175.499 176.300 0.203 0.000 0.981 375 R CA -0.761 55.435 56.100 0.161 0.000 0.905 375 R CB 1.691 32.145 30.300 0.257 0.000 1.099 375 R HN 0.587 nan 8.270 nan 0.000 0.459 376 K N 1.606 122.106 120.400 0.166 0.000 2.512 376 K HA 0.735 5.055 4.320 -0.000 0.000 0.263 376 K C -1.703 175.005 176.600 0.180 0.000 0.966 376 K CA -0.563 55.854 56.287 0.217 0.000 0.851 376 K CB 2.276 34.971 32.500 0.324 0.000 1.395 376 K HN 0.644 nan 8.250 nan 0.000 0.440 377 A N 0.701 123.633 122.820 0.187 0.000 2.548 377 A HA 0.530 4.850 4.320 -0.000 0.000 0.282 377 A C -0.995 176.659 177.584 0.117 0.000 1.288 377 A CA -0.629 51.513 52.037 0.174 0.000 0.748 377 A CB 0.843 19.958 19.000 0.192 0.000 1.339 377 A HN 0.599 nan 8.150 nan 0.000 0.475 378 T N 2.355 116.966 114.554 0.094 0.000 2.736 378 T HA 0.238 4.588 4.350 -0.000 0.000 0.275 378 T C 0.166 174.894 174.700 0.046 0.000 0.962 378 T CA 0.694 62.831 62.100 0.060 0.000 1.214 378 T CB -0.739 68.156 68.868 0.045 0.000 0.904 378 T HN 0.580 nan 8.240 nan 0.000 0.529 379 R N 1.201 121.722 120.500 0.035 0.000 3.322 379 R HA -0.196 4.144 4.340 -0.000 0.000 0.253 379 R C 0.174 176.502 176.300 0.046 0.000 0.987 379 R CA 0.473 56.591 56.100 0.030 0.000 0.666 379 R CB -1.346 28.964 30.300 0.015 0.000 1.072 379 R HN 0.609 nan 8.270 nan 0.000 0.447 380 R N 0.726 121.274 120.500 0.081 0.000 2.522 380 R HA 0.259 4.598 4.340 -0.000 0.000 0.273 380 R C -1.223 175.177 176.300 0.166 0.000 1.133 380 R CA -0.755 55.402 56.100 0.095 0.000 0.969 380 R CB 1.268 31.611 30.300 0.072 0.000 1.235 380 R HN 0.178 nan 8.270 nan 0.000 0.433 381 L N 5.834 127.196 121.223 0.232 0.000 2.315 381 L HA 0.201 4.541 4.340 -0.000 0.000 0.283 381 L C 0.406 177.408 176.870 0.221 0.000 1.089 381 L CA -0.160 54.850 54.840 0.283 0.000 0.833 381 L CB 1.382 43.706 42.059 0.442 0.000 1.170 381 L HN 0.642 nan 8.230 nan 0.000 0.442 382 V N 3.911 123.945 119.914 0.200 0.000 2.331 382 V HA 0.026 4.146 4.120 -0.000 0.000 0.242 382 V C 0.542 176.726 176.094 0.150 0.000 1.034 382 V CA 1.017 63.419 62.300 0.169 0.000 1.027 382 V CB -0.315 31.630 31.823 0.204 0.000 0.667 382 V HN 0.917 nan 8.190 nan 0.000 0.457 383 Q N -1.032 118.858 119.800 0.150 0.000 2.479 383 Q HA 0.546 4.885 4.340 -0.000 0.000 0.276 383 Q C -2.287 173.763 176.000 0.084 0.000 0.989 383 Q CA -0.563 55.306 55.803 0.110 0.000 0.864 383 Q CB 2.179 30.969 28.738 0.087 0.000 1.444 383 Q HN 0.215 nan 8.270 nan 0.000 0.388 384 L N 3.938 125.186 121.223 0.041 0.000 2.431 384 L HA 0.691 5.030 4.340 -0.000 0.000 0.266 384 L C -1.924 174.926 176.870 -0.034 0.000 0.978 384 L CA -0.324 54.511 54.840 -0.010 0.000 0.822 384 L CB 2.072 44.102 42.059 -0.048 0.000 1.310 384 L HN 0.718 nan 8.230 nan 0.000 0.409 385 I N 5.467 126.009 120.570 -0.047 0.000 2.418 385 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 385 I C -0.887 175.185 176.117 -0.075 0.000 1.008 385 I CA -0.934 60.334 61.300 -0.053 0.000 1.104 385 I CB 1.914 39.894 38.000 -0.034 0.000 1.264 385 I HN 0.232 nan 8.210 nan 0.000 0.438 386 V N 4.201 124.068 119.914 -0.079 0.000 2.513 386 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 386 V C -0.002 176.060 176.094 -0.053 0.000 1.035 386 V CA -0.517 61.734 62.300 -0.082 0.000 0.889 386 V CB 1.757 33.522 31.823 -0.096 0.000 0.988 386 V HN 0.774 nan 8.190 nan 0.000 0.440 387 S N 2.539 118.214 115.700 -0.041 0.000 2.473 387 S HA 0.883 5.353 4.470 -0.000 0.000 0.307 387 S C -0.103 174.491 174.600 -0.010 0.000 1.094 387 S CA 0.052 58.236 58.200 -0.025 0.000 1.070 387 S CB 1.203 64.388 63.200 -0.024 0.000 1.019 387 S HN 1.260 nan 8.310 nan 0.000 0.480 388 G N 2.822 111.618 108.800 -0.007 0.000 2.704 388 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 388 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 388 G C -0.185 174.714 174.900 -0.002 0.000 1.421 388 G CA -0.696 44.406 45.100 0.004 0.000 0.870 388 G HN 0.636 nan 8.290 nan 0.000 0.492 389 K N -0.757 119.642 120.400 -0.001 0.000 2.217 389 K HA 0.099 4.418 4.320 -0.000 0.000 0.202 389 K C 0.341 176.938 176.600 -0.005 0.000 1.051 389 K CA 1.562 57.845 56.287 -0.007 0.000 0.952 389 K CB 0.113 32.607 32.500 -0.011 0.000 0.736 389 K HN 0.725 nan 8.250 nan 0.000 0.453 390 D N -2.353 118.046 120.400 -0.001 0.000 2.768 390 D HA 0.036 4.676 4.640 -0.000 0.000 0.327 390 D C 0.185 176.489 176.300 0.007 0.000 1.302 390 D CA -0.713 53.287 54.000 0.001 0.000 0.897 390 D CB 0.441 41.241 40.800 -0.000 0.000 1.420 390 D HN -0.200 nan 8.370 nan 0.000 0.494 391 E N -0.806 119.399 120.200 0.009 0.000 2.077 391 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 391 E C 1.665 178.283 176.600 0.030 0.000 0.989 391 E CA 1.264 57.673 56.400 0.016 0.000 0.800 391 E CB 0.135 29.845 29.700 0.017 0.000 0.746 391 E HN 0.532 nan 8.360 nan 0.000 0.452 392 Q N 0.189 120.005 119.800 0.027 0.000 2.084 392 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 392 Q C 2.052 178.077 176.000 0.041 0.000 0.978 392 Q CA 1.761 57.584 55.803 0.032 0.000 0.844 392 Q CB 0.048 28.796 28.738 0.016 0.000 0.898 392 Q HN 0.116 nan 8.270 nan 0.000 0.426 393 S N 0.836 116.556 115.700 0.034 0.000 2.383 393 S HA -0.093 4.376 4.470 -0.000 0.000 0.227 393 S C 1.907 176.554 174.600 0.078 0.000 1.026 393 S CA 1.168 59.399 58.200 0.052 0.000 0.981 393 S CB -0.209 63.008 63.200 0.029 0.000 0.818 393 S HN 0.376 nan 8.310 nan 0.000 0.472 394 I N 1.814 122.410 120.570 0.044 0.000 2.226 394 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 394 I C 2.725 178.859 176.117 0.028 0.000 1.100 394 I CA 1.116 62.428 61.300 0.020 0.000 1.374 394 I CB -0.496 37.499 38.000 -0.009 0.000 1.057 394 I HN 0.268 nan 8.210 nan 0.000 0.413 395 A N 0.466 123.327 122.820 0.069 0.000 1.902 395 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 395 A C 2.197 179.873 177.584 0.153 0.000 1.181 395 A CA 1.751 53.881 52.037 0.156 0.000 0.623 395 A CB -0.641 18.477 19.000 0.197 0.000 0.818 395 A HN 0.436 nan 8.150 nan 0.000 0.443 396 E N -0.279 119.990 120.200 0.114 0.000 2.097 396 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 396 E C 2.294 178.978 176.600 0.140 0.000 1.000 396 E CA 1.223 57.703 56.400 0.134 0.000 0.804 396 E CB -0.309 29.482 29.700 0.152 0.000 0.740 396 E HN 0.641 nan 8.360 nan 0.000 0.454 397 A N 0.937 123.804 122.820 0.079 0.000 1.898 397 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 397 A C 2.176 179.605 177.584 -0.259 0.000 1.181 397 A CA 1.029 52.892 52.037 -0.290 0.000 0.620 397 A CB -0.554 18.280 19.000 -0.276 0.000 0.819 397 A HN 0.138 nan 8.150 nan 0.000 0.442 398 I N -0.208 120.285 120.570 -0.129 0.000 2.163 398 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 398 I C 2.334 178.402 176.117 -0.082 0.000 1.085 398 I CA 1.528 62.739 61.300 -0.148 0.000 1.347 398 I CB -0.445 37.433 38.000 -0.203 0.000 1.044 398 I HN 0.305 nan 8.210 nan 0.000 0.408 399 I N 0.150 120.755 120.570 0.058 0.000 2.118 399 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 399 I C 2.564 178.691 176.117 0.016 0.000 1.070 399 I CA 1.482 62.807 61.300 0.040 0.000 1.327 399 I CB -0.448 37.570 38.000 0.029 0.000 1.034 399 I HN 0.038 nan 8.210 nan 0.000 0.405 400 V N 1.006 120.927 119.914 0.011 0.000 2.343 400 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 400 V C 1.673 177.881 176.094 0.191 0.000 1.051 400 V CA 1.348 63.698 62.300 0.084 0.000 1.036 400 V CB -1.103 30.725 31.823 0.009 0.000 0.654 400 V HN 0.469 nan 8.190 nan 0.000 0.451 404 F N 2.891 122.919 119.950 0.129 0.000 2.202 404 F HA -0.187 4.339 4.527 -0.001 0.000 0.301 404 F C 2.502 178.255 175.800 -0.079 0.000 1.082 404 F CA 2.220 60.160 58.000 -0.099 0.000 1.313 404 F CB 0.061 39.023 39.000 -0.064 0.000 1.024 404 F HN 0.301 nan 8.300 nan 0.000 0.495 405 S N -0.353 115.431 115.700 0.139 0.000 2.447 405 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 405 S C 1.179 175.786 174.600 0.010 0.000 1.006 405 S CA 0.988 59.252 58.200 0.107 0.000 0.957 405 S CB -0.492 62.866 63.200 0.263 0.000 0.773 405 S HN 0.692 nan 8.310 nan 0.000 0.507 406 Q N -0.060 119.744 119.800 0.006 0.000 2.460 406 Q HA -0.163 4.176 4.340 -0.000 0.000 0.248 406 Q C -0.800 175.233 176.000 0.056 0.000 0.847 406 Q CA 0.966 56.772 55.803 0.004 0.000 1.214 406 Q CB -1.877 26.820 28.738 -0.069 0.000 1.523 406 Q HN 0.746 nan 8.270 nan 0.000 0.602 407 E N 0.529 120.795 120.200 0.110 0.000 2.442 407 E HA -0.090 4.260 4.350 -0.000 0.000 0.262 407 E C 0.750 177.390 176.600 0.066 0.000 1.004 407 E CA 0.480 56.928 56.400 0.079 0.000 0.928 407 E CB 0.488 30.238 29.700 0.083 0.000 0.937 407 E HN 0.191 nan 8.360 nan 0.000 0.446 408 D N 1.646 122.059 120.400 0.021 0.000 2.178 408 D HA -0.109 4.530 4.640 -0.000 0.000 0.201 408 D C 0.450 176.773 176.300 0.039 0.000 0.980 408 D CA 0.640 54.656 54.000 0.028 0.000 0.842 408 D CB 0.227 41.031 40.800 0.005 0.000 0.948 408 D HN 0.317 nan 8.370 nan 0.000 0.472 412 K N 1.718 122.214 120.400 0.161 0.000 2.365 412 K HA 0.242 4.562 4.320 -0.000 0.000 0.199 412 K C 1.689 178.399 176.600 0.184 0.000 1.045 412 K CA 1.169 57.536 56.287 0.134 0.000 0.962 412 K CB -0.052 32.501 32.500 0.088 0.000 0.759 412 K HN 0.400 nan 8.250 nan 0.000 0.469 413 A N 0.971 123.963 122.820 0.287 0.000 2.208 413 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 413 A C 0.844 178.711 177.584 0.472 0.000 1.161 413 A CA -0.024 52.241 52.037 0.381 0.000 0.782 413 A CB 0.004 19.244 19.000 0.399 0.000 0.816 413 A HN -0.024 nan 8.150 nan 0.000 0.477 414 V N 2.387 122.518 119.914 0.361 0.000 2.585 414 V HA 0.126 4.246 4.120 -0.000 0.000 0.296 414 V C 0.158 176.253 176.094 0.001 0.000 1.035 414 V CA 0.117 62.433 62.300 0.028 0.000 1.084 414 V CB 0.320 32.051 31.823 -0.153 0.000 0.953 414 V HN 0.409 nan 8.190 nan 0.000 0.483 415 R N 3.640 124.130 120.500 -0.017 0.000 2.437 415 R HA 0.662 5.002 4.340 -0.000 0.000 0.310 415 R C 0.415 176.683 176.300 -0.054 0.000 0.955 415 R CA 0.275 56.387 56.100 0.020 0.000 0.851 415 R CB 1.267 31.631 30.300 0.106 0.000 1.161 415 R HN 1.098 nan 8.270 nan 0.000 0.446 416 G N 2.700 111.467 108.800 -0.054 0.000 2.828 416 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.463 416 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.463 416 G C -0.987 173.836 174.900 -0.129 0.000 1.394 416 G CA -0.694 44.362 45.100 -0.073 0.000 0.862 416 G HN 0.503 nan 8.290 nan 0.000 0.540 417 D N -0.285 120.045 120.400 -0.118 0.000 2.313 417 D HA 0.528 5.168 4.640 -0.000 0.000 0.247 417 D C 0.699 176.890 176.300 -0.182 0.000 1.094 417 D CA 0.030 53.953 54.000 -0.128 0.000 0.925 417 D CB 1.035 41.777 40.800 -0.097 0.000 1.188 417 D HN 0.472 nan 8.370 nan 0.000 0.430 418 L N 2.510 123.637 121.223 -0.160 0.000 2.265 418 L HA 0.369 4.708 4.340 -0.000 0.000 0.289 418 L C 0.582 177.364 176.870 -0.146 0.000 1.033 418 L CA -0.390 54.349 54.840 -0.168 0.000 0.814 418 L CB 0.689 42.715 42.059 -0.055 0.000 1.203 418 L HN 0.172 nan 8.230 nan 0.000 0.423 419 N N 3.225 121.757 118.700 -0.280 0.000 2.466 419 N HA 0.207 4.947 4.740 -0.000 0.000 0.272 419 N C -0.499 174.907 175.510 -0.173 0.000 1.455 419 N CA -0.162 52.777 53.050 -0.185 0.000 0.875 419 N CB 0.604 38.989 38.487 -0.170 0.000 1.372 419 N HN 0.346 nan 8.380 nan 0.000 0.492 420 F N 0.711 120.667 119.950 0.010 0.000 2.518 420 F HA 0.169 4.696 4.527 -0.000 0.000 0.359 420 F C 1.002 176.812 175.800 0.018 0.000 1.118 420 F CA 0.057 58.068 58.000 0.019 0.000 1.287 420 F CB 0.807 39.828 39.000 0.034 0.000 1.132 420 F HN -0.283 nan 8.300 nan 0.000 0.587 421 V N 3.438 123.492 119.914 0.232 0.000 2.841 421 V HA 0.221 4.341 4.120 -0.000 0.000 0.310 421 V C -0.315 175.842 176.094 0.104 0.000 1.090 421 V CA -1.221 61.153 62.300 0.122 0.000 0.930 421 V CB 2.100 33.965 31.823 0.069 0.000 1.014 421 V HN 0.863 nan 8.190 nan 0.000 0.425 428 L N 3.626 124.905 121.223 0.093 0.000 2.483 428 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 428 L C 0.941 177.873 176.870 0.104 0.000 1.213 428 L CA -0.279 54.618 54.840 0.095 0.000 0.843 428 L CB 0.001 42.154 42.059 0.156 0.000 1.107 428 L HN 0.692 nan 8.230 nan 0.000 0.487 429 N N 2.463 121.220 118.700 0.095 0.000 2.381 429 N HA 0.166 4.906 4.740 -0.000 0.000 0.241 429 N C -2.557 173.052 175.510 0.166 0.000 1.279 429 N CA -1.308 51.811 53.050 0.115 0.000 0.896 429 N CB -0.371 38.177 38.487 0.101 0.000 1.118 429 N HN 0.214 nan 8.380 nan 0.000 0.438 433 Q N 1.479 121.419 119.800 0.234 0.000 2.045 433 Q HA -0.063 4.276 4.340 -0.000 0.000 0.206 433 Q C 1.906 178.035 176.000 0.216 0.000 0.991 433 Q CA 2.137 58.096 55.803 0.259 0.000 0.851 433 Q CB -0.318 28.551 28.738 0.219 0.000 0.911 433 Q HN 0.537 nan 8.270 nan 0.000 0.418 434 L N -0.569 120.771 121.223 0.196 0.000 2.046 434 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 434 L C 2.244 179.278 176.870 0.273 0.000 1.077 434 L CA 0.720 55.707 54.840 0.245 0.000 0.747 434 L CB -0.596 41.649 42.059 0.310 0.000 0.896 434 L HN 0.279 nan 8.230 nan 0.000 0.432 435 L N -0.242 121.081 121.223 0.167 0.000 1.976 435 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 435 L C 2.859 179.703 176.870 -0.043 0.000 1.071 435 L CA 1.744 56.621 54.840 0.061 0.000 0.746 435 L CB -0.620 41.345 42.059 -0.157 0.000 0.890 435 L HN 0.118 nan 8.230 nan 0.000 0.432 436 R N -0.873 119.504 120.500 -0.205 0.000 2.096 436 R HA -0.265 4.075 4.340 -0.000 0.000 0.240 436 R C 2.284 178.351 176.300 -0.389 0.000 1.139 436 R CA 1.918 57.737 56.100 -0.469 0.000 0.952 436 R CB -1.637 28.016 30.300 -1.079 0.000 0.854 436 R HN 0.618 nan 8.270 nan 0.000 0.436 437 H N -0.017 118.889 119.070 -0.274 0.000 2.319 437 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 437 H C 1.612 176.802 175.328 -0.231 0.000 1.097 437 H CA 2.046 58.036 56.048 -0.096 0.000 1.285 437 H CB -0.242 29.430 29.762 -0.149 0.000 1.368 437 H HN 0.113 nan 8.280 nan 0.000 0.495 438 F N 0.313 120.216 119.950 -0.079 0.000 2.512 438 F HA 0.033 4.560 4.527 -0.000 0.000 0.296 438 F C 2.524 178.203 175.800 -0.202 0.000 1.110 438 F CA 0.700 58.601 58.000 -0.164 0.000 1.446 438 F CB -0.225 38.755 39.000 -0.035 0.000 1.092 438 F HN 0.264 nan 8.300 nan 0.000 0.554 439 Q N 0.149 119.937 119.800 -0.021 0.000 2.224 439 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 439 Q C 1.975 177.912 176.000 -0.104 0.000 0.970 439 Q CA 1.075 56.835 55.803 -0.072 0.000 0.865 439 Q CB -0.082 28.603 28.738 -0.088 0.000 0.922 439 Q HN 0.411 nan 8.270 nan 0.000 0.445 440 K N -0.047 120.271 120.400 -0.137 0.000 2.116 440 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 440 K C 0.160 176.676 176.600 -0.140 0.000 1.052 440 K CA 0.740 56.956 56.287 -0.117 0.000 0.952 440 K CB 0.359 32.813 32.500 -0.076 0.000 0.729 440 K HN -0.025 nan 8.250 nan 0.000 0.446 441 D N -1.246 119.028 120.400 -0.210 0.000 2.365 441 D HA 0.230 4.870 4.640 -0.000 0.000 0.235 441 D C -0.769 175.443 176.300 -0.146 0.000 1.368 441 D CA -0.205 53.686 54.000 -0.183 0.000 1.001 441 D CB 1.514 42.207 40.800 -0.179 0.000 1.364 441 D HN 0.029 nan 8.370 nan 0.000 0.577 442 A N 3.689 126.381 122.820 -0.213 0.000 2.275 442 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 442 A C 1.824 179.203 177.584 -0.341 0.000 1.201 442 A CA 0.290 52.093 52.037 -0.391 0.000 0.843 442 A CB 0.051 18.464 19.000 -0.977 0.000 0.873 442 A HN 0.470 nan 8.150 nan 0.000 0.492 443 K N -0.198 120.120 120.400 -0.137 0.000 2.032 443 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 443 K C 1.754 178.407 176.600 0.088 0.000 1.048 443 K CA 1.744 58.027 56.287 -0.007 0.000 0.927 443 K CB -0.308 32.201 32.500 0.016 0.000 0.712 443 K HN 0.310 nan 8.250 nan 0.000 0.441 444 V N 1.429 121.418 119.914 0.126 0.000 2.358 444 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 444 V C 2.161 178.393 176.094 0.230 0.000 1.047 444 V CA 1.342 63.756 62.300 0.190 0.000 1.035 444 V CB -0.416 31.545 31.823 0.231 0.000 0.658 444 V HN 0.256 nan 8.190 nan 0.000 0.452 445 L N -0.635 120.725 121.223 0.227 0.000 2.017 445 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 445 L C 2.243 179.306 176.870 0.322 0.000 1.073 445 L CA 2.173 57.096 54.840 0.138 0.000 0.745 445 L CB -0.727 41.181 42.059 -0.250 0.000 0.894 445 L HN 0.191 nan 8.230 nan 0.000 0.432 446 F N -0.187 119.787 119.950 0.041 0.000 2.146 446 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 446 F C 2.620 178.484 175.800 0.106 0.000 1.096 446 F CA 0.964 58.983 58.000 0.031 0.000 1.275 446 F CB -1.174 37.822 39.000 -0.008 0.000 1.008 446 F HN 0.227 nan 8.300 nan 0.000 0.480 447 Q N -0.198 119.780 119.800 0.296 0.000 2.291 447 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 447 Q C 1.298 177.408 176.000 0.185 0.000 0.970 447 Q CA 0.864 56.788 55.803 0.201 0.000 0.876 447 Q CB -0.419 28.411 28.738 0.153 0.000 0.935 447 Q HN 0.478 nan 8.270 nan 0.000 0.455 448 N N -0.891 117.939 118.700 0.217 0.000 2.205 448 N HA -0.033 4.706 4.740 -0.000 0.000 0.201 448 N C 1.030 176.655 175.510 0.192 0.000 1.128 448 N CA -0.158 52.997 53.050 0.175 0.000 0.867 448 N CB 0.238 38.820 38.487 0.158 0.000 0.996 448 N HN 0.363 nan 8.380 nan 0.000 0.503 449 W N 2.303 123.637 121.300 0.056 0.000 2.402 449 W HA -0.026 4.633 4.660 -0.001 0.000 0.286 449 W C 0.102 176.631 176.519 0.015 0.000 1.221 449 W CA 1.756 59.119 57.345 0.030 0.000 1.257 449 W CB 0.327 29.800 29.460 0.021 0.000 1.120 449 W HN -0.003 nan 8.180 nan 0.000 0.551 450 G N 1.658 110.516 108.800 0.098 0.000 3.055 450 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 450 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 450 G C -1.904 173.055 174.900 0.099 0.000 1.212 450 G CA -0.556 44.543 45.100 -0.003 0.000 0.822 450 G HN 0.144 nan 8.290 nan 0.000 0.610 451 I N 1.292 121.902 120.570 0.066 0.000 2.530 451 I HA 0.821 4.990 4.170 -0.000 0.000 0.297 451 I C 0.011 176.162 176.117 0.057 0.000 1.011 451 I CA -0.739 60.604 61.300 0.072 0.000 1.107 451 I CB 1.775 39.813 38.000 0.064 0.000 1.285 451 I HN 0.810 nan 8.210 nan 0.000 0.436 452 E N 5.546 125.782 120.200 0.061 0.000 2.340 452 E HA 0.333 4.683 4.350 -0.000 0.000 0.273 452 E C -1.162 175.487 176.600 0.082 0.000 0.891 452 E CA -0.840 55.600 56.400 0.068 0.000 0.757 452 E CB 1.288 31.021 29.700 0.054 0.000 1.231 452 E HN 0.585 nan 8.360 nan 0.000 0.439 453 H N 2.461 121.537 119.070 0.011 0.000 2.771 453 H HA 0.268 4.824 4.556 -0.001 0.000 0.364 453 H C -0.074 175.259 175.328 0.008 0.000 1.133 453 H CA 0.377 56.430 56.048 0.008 0.000 1.423 453 H CB 0.780 30.546 29.762 0.006 0.000 1.425 453 H HN 0.584 nan 8.280 nan 0.000 0.606 454 I N 0.646 120.927 120.570 -0.481 0.000 2.892 454 I HA 0.347 4.517 4.170 -0.000 0.000 0.306 454 I C -0.886 175.088 176.117 -0.239 0.000 1.078 454 I CA -1.163 59.988 61.300 -0.248 0.000 1.032 454 I CB 2.488 40.388 38.000 -0.167 0.000 1.229 454 I HN 0.327 nan 8.210 nan 0.000 0.435 455 D N 2.845 123.192 120.400 -0.089 0.000 2.264 455 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 455 D C -0.550 175.716 176.300 -0.057 0.000 1.070 455 D CA -0.161 53.811 54.000 -0.047 0.000 0.912 455 D CB 0.844 41.638 40.800 -0.009 0.000 1.193 455 D HN 0.453 nan 8.370 nan 0.000 0.427 456 N N 0.968 119.644 118.700 -0.039 0.000 2.427 456 N HA 0.102 4.842 4.740 -0.000 0.000 0.269 456 N C -0.210 175.287 175.510 -0.021 0.000 1.235 456 N CA 0.108 53.139 53.050 -0.032 0.000 0.934 456 N CB 0.860 39.336 38.487 -0.018 0.000 1.121 456 N HN 0.138 nan 8.380 nan 0.000 0.480 462 G N -0.376 108.392 108.800 -0.053 0.000 2.606 462 G HA2 0.591 4.551 3.960 -0.000 0.000 0.252 462 G HA3 0.591 4.551 3.960 -0.000 0.000 0.252 462 G C -0.690 174.175 174.900 -0.059 0.000 1.206 462 G CA -0.062 45.003 45.100 -0.057 0.000 0.861 462 G HN 1.758 nan 8.290 nan 0.000 0.561 463 V N 1.893 121.763 119.914 -0.073 0.000 2.686 463 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 463 V C -0.169 175.868 176.094 -0.094 0.000 1.065 463 V CA -0.888 61.360 62.300 -0.087 0.000 0.894 463 V CB 1.519 33.272 31.823 -0.117 0.000 1.004 463 V HN 0.640 nan 8.190 nan 0.000 0.424 464 L N 7.043 128.226 121.223 -0.067 0.000 2.439 464 L HA 0.445 4.785 4.340 -0.000 0.000 0.259 464 L C -1.253 175.572 176.870 -0.075 0.000 1.129 464 L CA -1.588 53.224 54.840 -0.048 0.000 0.803 464 L CB 0.752 42.805 42.059 -0.010 0.000 1.161 464 L HN 0.452 nan 8.230 nan 0.000 0.462 465 P HA -0.160 nan 4.420 nan 0.000 0.216 465 P C -0.248 177.132 177.300 0.132 0.000 1.150 465 P CA 1.037 64.151 63.100 0.024 0.000 0.843 465 P CB -0.170 31.603 31.700 0.122 0.000 0.787 469 P HA 0.518 nan 4.420 nan 0.000 0.275 469 P C -0.856 176.430 177.300 -0.023 0.000 1.228 469 P CA -0.301 62.783 63.100 -0.026 0.000 0.786 469 P CB 1.154 32.840 31.700 -0.023 0.000 0.927 470 S N 0.050 115.731 115.700 -0.031 0.000 2.536 470 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 470 S C 0.512 175.087 174.600 -0.042 0.000 1.134 470 S CA -0.380 57.802 58.200 -0.030 0.000 0.897 470 S CB 0.809 63.992 63.200 -0.027 0.000 1.094 470 S HN 0.507 nan 8.310 nan 0.000 0.473 471 T N 0.618 115.148 114.554 -0.041 0.000 3.105 471 T HA 0.430 4.780 4.350 -0.000 0.000 0.253 471 T C 0.221 174.867 174.700 -0.089 0.000 1.047 471 T CA -0.073 61.994 62.100 -0.055 0.000 0.944 471 T CB -0.176 68.670 68.868 -0.036 0.000 1.016 471 T HN 0.579 nan 8.240 nan 0.000 0.544 477 G N 3.701 112.596 108.800 0.158 0.000 2.189 477 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 477 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 477 G C -0.005 174.949 174.900 0.090 0.000 0.975 477 G CA 0.606 45.788 45.100 0.137 0.000 0.644 477 G HN 0.407 nan 8.290 nan 0.000 0.537 478 I N 0.907 121.507 120.570 0.050 0.000 2.336 478 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 478 I C 0.334 176.420 176.117 -0.051 0.000 0.991 478 I CA -0.689 60.586 61.300 -0.041 0.000 1.227 478 I CB 1.310 39.224 38.000 -0.144 0.000 1.366 478 I HN -0.012 nan 8.210 nan 0.000 0.466 479 R N 4.445 124.912 120.500 -0.056 0.000 2.795 479 R HA 0.714 5.053 4.340 -0.000 0.000 0.275 479 R C -1.151 175.111 176.300 -0.063 0.000 0.981 479 R CA -0.955 55.113 56.100 -0.053 0.000 0.917 479 R CB 2.701 32.980 30.300 -0.035 0.000 1.202 479 R HN 0.310 nan 8.270 nan 0.000 0.469 480 V N 1.006 120.886 119.914 -0.057 0.000 2.448 480 V HA 0.244 4.363 4.120 -0.000 0.000 0.295 480 V C 0.463 176.533 176.094 -0.040 0.000 1.025 480 V CA -0.665 61.604 62.300 -0.053 0.000 0.859 480 V CB 1.806 33.597 31.823 -0.053 0.000 0.988 480 V HN 0.786 nan 8.190 nan 0.000 0.431 481 S N 4.984 120.662 115.700 -0.037 0.000 2.549 481 S HA 0.314 4.783 4.470 -0.000 0.000 0.283 481 S C 0.119 174.704 174.600 -0.025 0.000 1.320 481 S CA -0.188 57.995 58.200 -0.029 0.000 1.058 481 S CB 0.181 63.364 63.200 -0.028 0.000 0.882 481 S HN 0.685 nan 8.310 nan 0.000 0.498 482 K N 0.000 120.387 120.400 -0.022 0.000 2.780 482 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 482 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 482 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 482 K HN 0.000 nan 8.250 nan 0.000 0.543