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 1d0a_1_A DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.586 177.584 0.004 0.000 1.274 334 A CA 0.000 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.001 19.000 0.002 0.000 0.831 335 M N 0.140 119.742 119.600 0.004 0.000 2.108 335 M HA 0.366 4.847 4.480 0.000 0.000 0.261 335 M C 2.320 178.625 176.300 0.008 0.000 1.066 335 M CA 3.068 58.372 55.300 0.006 0.000 1.107 335 M CB -1.981 30.622 32.600 0.006 0.000 1.356 335 M HN 1.582 nan 8.290 nan 0.000 0.406 336 A N 0.157 122.981 122.820 0.007 0.000 2.081 336 A HA 0.292 4.612 4.320 0.000 0.000 0.214 336 A C 1.938 179.526 177.584 0.007 0.000 1.158 336 A CA 1.562 53.604 52.037 0.008 0.000 0.724 336 A CB -1.514 17.490 19.000 0.007 0.000 0.826 336 A HN 0.797 nan 8.150 nan 0.000 0.463 337 D N -0.017 120.385 120.400 0.004 0.000 2.144 337 D HA -0.044 4.596 4.640 0.000 0.000 0.200 337 D C 1.881 178.184 176.300 0.005 0.000 0.978 337 D CA 1.596 55.597 54.000 0.002 0.000 0.833 337 D CB -0.399 40.401 40.800 -0.001 0.000 0.961 337 D HN 0.327 nan 8.370 nan 0.000 0.470 338 L N 0.481 121.709 121.223 0.008 0.000 2.156 338 L HA 0.140 4.480 4.340 0.000 0.000 0.208 338 L C 2.792 179.672 176.870 0.016 0.000 1.095 338 L CA 2.521 57.368 54.840 0.011 0.000 0.770 338 L CB -0.632 41.433 42.059 0.011 0.000 0.914 338 L HN 0.373 nan 8.230 nan 0.000 0.439 339 E N -0.803 119.407 120.200 0.016 0.000 2.153 339 E HA -0.215 4.135 4.350 0.000 0.000 0.194 339 E C 2.104 178.718 176.600 0.023 0.000 0.988 339 E CA 1.718 58.131 56.400 0.020 0.000 0.811 339 E CB -1.190 28.521 29.700 0.019 0.000 0.746 339 E HN 0.723 nan 8.360 nan 0.000 0.466 340 Q N -0.238 119.573 119.800 0.018 0.000 2.119 340 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 340 Q C 2.623 178.635 176.000 0.021 0.000 0.972 340 Q CA 2.906 58.719 55.803 0.017 0.000 0.847 340 Q CB -1.239 27.503 28.738 0.006 0.000 0.903 340 Q HN 0.856 nan 8.270 nan 0.000 0.433 341 K N 0.111 120.523 120.400 0.020 0.000 2.057 341 K HA 0.069 4.389 4.320 0.000 0.000 0.207 341 K C 2.446 179.068 176.600 0.038 0.000 1.049 341 K CA 1.408 57.711 56.287 0.026 0.000 0.931 341 K CB -1.146 31.367 32.500 0.022 0.000 0.714 341 K HN 0.460 nan 8.250 nan 0.000 0.440 342 V N 0.874 120.809 119.914 0.036 0.000 2.295 342 V HA -0.214 3.906 4.120 0.000 0.000 0.246 342 V C 2.526 178.652 176.094 0.053 0.000 1.049 342 V CA 1.586 63.911 62.300 0.042 0.000 1.024 342 V CB -0.439 31.406 31.823 0.036 0.000 0.648 342 V HN 0.443 nan 8.190 nan 0.000 0.447 343 L N 0.634 121.887 121.223 0.050 0.000 2.046 343 L HA -0.121 4.219 4.340 0.000 0.000 0.208 343 L C 2.866 179.779 176.870 0.072 0.000 1.077 343 L CA 2.429 57.305 54.840 0.061 0.000 0.747 343 L CB -1.459 40.634 42.059 0.056 0.000 0.896 343 L HN 0.532 nan 8.230 nan 0.000 0.432 344 E N -0.614 119.622 120.200 0.059 0.000 2.051 344 E HA -0.246 4.104 4.350 0.000 0.000 0.192 344 E C 2.101 178.758 176.600 0.096 0.000 0.991 344 E CA 1.908 58.346 56.400 0.062 0.000 0.799 344 E CB -0.772 28.952 29.700 0.040 0.000 0.748 344 E HN 0.535 nan 8.360 nan 0.000 0.449 345 M N -0.323 119.334 119.600 0.095 0.000 2.108 345 M HA -0.134 4.346 4.480 0.000 0.000 0.261 345 M C 2.521 178.897 176.300 0.126 0.000 1.066 345 M CA 2.079 57.449 55.300 0.117 0.000 1.107 345 M CB -0.218 32.437 32.600 0.090 0.000 1.356 345 M HN 0.514 nan 8.290 nan 0.000 0.406 346 E N 0.398 120.661 120.200 0.105 0.000 2.110 346 E HA -0.182 4.168 4.350 0.000 0.000 0.193 346 E C 1.732 178.409 176.600 0.129 0.000 0.988 346 E CA 1.389 57.851 56.400 0.104 0.000 0.804 346 E CB 0.083 29.834 29.700 0.085 0.000 0.745 346 E HN 0.507 nan 8.360 nan 0.000 0.458 347 A N 0.683 123.594 122.820 0.152 0.000 2.195 347 A HA 0.080 4.400 4.320 0.000 0.000 0.210 347 A C 1.106 178.864 177.584 0.289 0.000 1.165 347 A CA 0.369 52.534 52.037 0.214 0.000 0.806 347 A CB -0.070 19.077 19.000 0.244 0.000 0.847 347 A HN 0.302 nan 8.150 nan 0.000 0.482 348 S N 0.808 116.635 115.700 0.211 0.000 2.560 348 S HA 0.397 4.867 4.470 0.000 0.000 0.284 348 S C 0.224 174.918 174.600 0.156 0.000 1.327 348 S CA 0.408 58.707 58.200 0.166 0.000 1.055 348 S CB 0.360 63.645 63.200 0.140 0.000 0.868 348 S HN 0.832 nan 8.310 nan 0.000 0.506 349 T N -0.402 114.203 114.554 0.084 0.000 2.906 349 T HA 0.598 4.948 4.350 0.000 0.000 0.295 349 T C -1.000 173.662 174.700 -0.064 0.000 1.075 349 T CA -0.766 61.417 62.100 0.139 0.000 1.005 349 T CB 1.001 70.013 68.868 0.241 0.000 1.136 349 T HN 0.617 nan 8.240 nan 0.000 0.498 350 Y N 0.546 120.981 120.300 0.225 0.000 2.698 350 Y HA 0.282 4.832 4.550 0.000 0.000 0.261 350 Y C 0.567 176.574 175.900 0.177 0.000 1.104 350 Y CA -0.915 57.303 58.100 0.196 0.000 1.145 350 Y CB 0.491 38.973 38.460 0.036 0.000 1.191 350 Y HN 0.819 nan 8.280 nan 0.000 0.564 351 D N -2.377 118.194 120.400 0.284 0.000 2.540 351 D HA 0.252 4.892 4.640 0.000 0.000 0.229 351 D C 1.634 178.070 176.300 0.227 0.000 1.250 351 D CA 0.326 54.460 54.000 0.223 0.000 0.817 351 D CB 0.300 41.200 40.800 0.167 0.000 1.060 351 D HN 0.238 nan 8.370 nan 0.000 0.508 352 G N -0.266 108.721 108.800 0.311 0.000 2.179 352 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 352 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 352 G C -0.019 175.052 174.900 0.285 0.000 0.977 352 G CA 0.366 45.681 45.100 0.359 0.000 0.641 352 G HN 0.425 nan 8.290 nan 0.000 0.533 353 V N 0.610 120.629 119.914 0.176 0.000 2.417 353 V HA 0.783 4.903 4.120 0.000 0.000 0.291 353 V C -0.546 175.535 176.094 -0.023 0.000 1.024 353 V CA -0.766 61.567 62.300 0.056 0.000 0.861 353 V CB 1.662 33.516 31.823 0.052 0.000 0.985 353 V HN 0.380 nan 8.190 nan 0.000 0.436 354 F N 5.650 125.358 119.950 -0.404 0.000 2.569 354 F HA 0.716 5.243 4.527 0.000 0.000 0.312 354 F C -0.766 174.901 175.800 -0.221 0.000 1.109 354 F CA -0.904 56.794 58.000 -0.505 0.000 0.919 354 F CB 1.603 39.811 39.000 -1.320 0.000 1.211 354 F HN 0.328 nan 8.300 nan 0.000 0.446 355 I N 5.147 125.293 120.570 -0.706 0.000 2.410 355 I HA 0.167 4.337 4.170 0.000 0.000 0.286 355 I C -1.670 174.124 176.117 -0.538 0.000 1.009 355 I CA -0.644 60.424 61.300 -0.387 0.000 1.111 355 I CB 1.386 39.294 38.000 -0.152 0.000 1.262 355 I HN 0.592 nan 8.210 nan 0.000 0.443 356 W N 8.702 129.726 121.300 -0.460 0.000 2.294 356 W HA 0.372 5.032 4.660 0.000 0.000 0.314 356 W C -0.384 176.039 176.519 -0.160 0.000 1.044 356 W CA -1.481 55.682 57.345 -0.303 0.000 1.284 356 W CB 0.902 30.349 29.460 -0.023 0.000 1.231 356 W HN 0.327 nan 8.180 nan 0.000 0.419 357 K N 7.085 127.465 120.400 -0.033 0.000 2.248 357 K HA 0.377 4.697 4.320 0.000 0.000 0.281 357 K C -0.705 175.643 176.600 -0.421 0.000 1.054 357 K CA -0.336 55.684 56.287 -0.445 0.000 0.903 357 K CB 0.393 32.650 32.500 -0.404 0.000 1.077 357 K HN 0.556 nan 8.250 nan 0.000 0.474 358 I N 3.984 124.214 120.570 -0.567 0.000 2.337 358 I HA 0.110 4.280 4.170 0.000 0.000 0.285 358 I C -0.179 175.793 176.117 -0.242 0.000 1.041 358 I CA -0.431 60.619 61.300 -0.416 0.000 1.199 358 I CB 1.601 39.295 38.000 -0.510 0.000 1.370 358 I HN 0.572 nan 8.210 nan 0.000 0.470 359 S N 3.717 119.328 115.700 -0.149 0.000 2.669 359 S HA 0.200 4.670 4.470 0.000 0.000 0.270 359 S C 0.122 174.713 174.600 -0.015 0.000 1.225 359 S CA -0.428 57.724 58.200 -0.080 0.000 0.991 359 S CB 0.661 63.826 63.200 -0.058 0.000 0.987 359 S HN 0.711 nan 8.310 nan 0.000 0.552 360 D N -0.114 120.294 120.400 0.013 0.000 2.723 360 D HA -0.173 4.467 4.640 0.000 0.000 0.236 360 D C 0.141 176.455 176.300 0.023 0.000 1.138 360 D CA 0.361 54.371 54.000 0.017 0.000 0.676 360 D CB -1.466 39.332 40.800 -0.004 0.000 1.069 360 D HN 0.470 nan 8.370 nan 0.000 0.430 361 F N 0.025 119.928 119.950 -0.079 0.000 2.091 361 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 361 F C 0.233 176.003 175.800 -0.050 0.000 1.103 361 F CA 2.275 60.227 58.000 -0.080 0.000 1.228 361 F CB -1.400 37.552 39.000 -0.081 0.000 0.984 361 F HN 0.229 nan 8.300 nan 0.000 0.477 362 P HA -0.266 nan 4.420 nan 0.000 0.214 362 P C 1.922 179.103 177.300 -0.198 0.000 1.163 362 P CA 2.833 65.842 63.100 -0.151 0.000 0.889 362 P CB -0.500 31.196 31.700 -0.007 0.000 0.790 363 R N -0.336 120.090 120.500 -0.124 0.000 2.080 363 R HA -0.174 4.166 4.340 0.000 0.000 0.236 363 R C 2.517 178.734 176.300 -0.138 0.000 1.137 363 R CA 2.333 58.371 56.100 -0.103 0.000 0.943 363 R CB -0.628 29.637 30.300 -0.059 0.000 0.846 363 R HN 0.235 nan 8.270 nan 0.000 0.431 364 K N -0.160 120.140 120.400 -0.167 0.000 2.147 364 K HA -0.133 4.187 4.320 0.000 0.000 0.205 364 K C 2.318 178.778 176.600 -0.233 0.000 1.049 364 K CA 0.899 57.085 56.287 -0.168 0.000 0.936 364 K CB -0.161 32.248 32.500 -0.152 0.000 0.722 364 K HN 0.088 nan 8.250 nan 0.000 0.446 365 R N 1.194 121.458 120.500 -0.394 0.000 2.081 365 R HA -0.102 4.238 4.340 0.000 0.000 0.235 365 R C 2.118 178.290 176.300 -0.213 0.000 1.131 365 R CA 1.462 57.311 56.100 -0.419 0.000 0.960 365 R CB -0.104 29.773 30.300 -0.705 0.000 0.856 365 R HN 0.272 nan 8.270 nan 0.000 0.436 366 Q N 0.570 120.267 119.800 -0.172 0.000 2.079 366 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 366 Q C 1.904 177.860 176.000 -0.073 0.000 0.974 366 Q CA 1.361 57.104 55.803 -0.099 0.000 0.840 366 Q CB -0.129 28.562 28.738 -0.078 0.000 0.898 366 Q HN 0.499 nan 8.270 nan 0.000 0.430 367 E N 0.447 120.600 120.200 -0.078 0.000 2.209 367 E HA -0.165 4.185 4.350 0.000 0.000 0.196 367 E C 1.760 178.333 176.600 -0.045 0.000 0.993 367 E CA 0.959 57.326 56.400 -0.054 0.000 0.819 367 E CB -0.036 29.632 29.700 -0.054 0.000 0.745 367 E HN 0.305 nan 8.360 nan 0.000 0.477 368 A N 0.744 123.530 122.820 -0.057 0.000 1.878 368 A HA -0.053 4.267 4.320 0.000 0.000 0.213 368 A C 2.469 180.049 177.584 -0.007 0.000 1.192 368 A CA 0.583 52.602 52.037 -0.029 0.000 0.619 368 A CB -0.402 18.578 19.000 -0.034 0.000 0.837 368 A HN 0.101 nan 8.150 nan 0.000 0.446 369 V N 0.116 120.017 119.914 -0.021 0.000 2.407 369 V HA -0.234 3.887 4.120 0.000 0.000 0.248 369 V C 2.896 178.988 176.094 -0.003 0.000 1.055 369 V CA 1.904 64.199 62.300 -0.007 0.000 1.049 369 V CB -1.019 30.793 31.823 -0.019 0.000 0.662 369 V HN 0.578 nan 8.190 nan 0.000 0.455 370 A N -0.682 122.131 122.820 -0.012 0.000 2.209 370 A HA 0.303 4.623 4.320 0.000 0.000 0.212 370 A C 2.073 179.656 177.584 -0.001 0.000 1.158 370 A CA 1.153 53.186 52.037 -0.008 0.000 0.742 370 A CB -0.630 18.362 19.000 -0.014 0.000 0.790 370 A HN 1.236 nan 8.150 nan 0.000 0.472 371 G N -0.662 108.140 108.800 0.003 0.000 2.148 371 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 371 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 371 G C 1.044 175.946 174.900 0.003 0.000 0.981 371 G CA 0.691 45.798 45.100 0.011 0.000 0.670 371 G HN 0.589 nan 8.290 nan 0.000 0.528 372 R N -0.415 120.082 120.500 -0.006 0.000 2.093 372 R HA 0.232 4.572 4.340 0.000 0.000 0.224 372 R C 1.045 177.338 176.300 -0.012 0.000 1.101 372 R CA 1.216 57.311 56.100 -0.008 0.000 0.979 372 R CB 0.246 30.538 30.300 -0.012 0.000 0.877 372 R HN 0.511 nan 8.270 nan 0.000 0.441 373 I N 2.062 122.619 120.570 -0.021 0.000 2.719 373 I HA 0.135 4.305 4.170 0.000 0.000 0.275 373 I C -1.814 174.271 176.117 -0.052 0.000 1.228 373 I CA -1.495 59.784 61.300 -0.035 0.000 1.035 373 I CB 2.250 40.229 38.000 -0.035 0.000 1.286 373 I HN -0.129 nan 8.210 nan 0.000 0.531 374 P HA -0.077 nan 4.420 nan 0.000 0.217 374 P C 0.524 177.699 177.300 -0.209 0.000 1.150 374 P CA 1.072 64.153 63.100 -0.032 0.000 0.832 374 P CB 0.771 32.502 31.700 0.051 0.000 0.787 375 A N -0.765 121.832 122.820 -0.370 0.000 2.479 375 A HA 0.760 5.080 4.320 0.000 0.000 0.296 375 A C -0.904 176.466 177.584 -0.357 0.000 1.121 375 A CA -0.766 50.892 52.037 -0.632 0.000 0.743 375 A CB 1.316 19.578 19.000 -1.231 0.000 1.323 375 A HN -0.027 nan 8.150 nan 0.000 0.415 376 I N 0.226 120.620 120.570 -0.295 0.000 2.619 376 I HA 0.399 4.569 4.170 0.000 0.000 0.292 376 I C -1.392 174.716 176.117 -0.014 0.000 1.100 376 I CA -0.176 61.097 61.300 -0.045 0.000 1.043 376 I CB 2.062 40.148 38.000 0.144 0.000 1.239 376 I HN 0.579 nan 8.210 nan 0.000 0.420 377 F N 2.941 122.939 119.950 0.079 0.000 2.397 377 F HA 0.445 4.972 4.527 0.000 0.000 0.331 377 F C 0.993 176.670 175.800 -0.204 0.000 1.090 377 F CA -0.235 57.727 58.000 -0.063 0.000 1.065 377 F CB 1.845 40.774 39.000 -0.118 0.000 1.184 377 F HN 0.479 nan 8.300 nan 0.000 0.499 378 S N 1.958 117.366 115.700 -0.486 0.000 2.713 378 S HA 0.681 5.151 4.470 0.000 0.000 0.283 378 S C -2.747 171.586 174.600 -0.445 0.000 1.161 378 S CA -1.490 56.087 58.200 -1.038 0.000 0.999 378 S CB 1.448 63.541 63.200 -1.846 0.000 1.039 378 S HN 0.240 nan 8.310 nan 0.000 0.548 379 P HA 0.383 nan 4.420 nan 0.000 0.273 379 P C -0.841 176.240 177.300 -0.366 0.000 1.250 379 P CA -0.381 62.617 63.100 -0.171 0.000 0.793 379 P CB 0.194 31.919 31.700 0.041 0.000 1.011 380 A N 0.872 123.500 122.820 -0.319 0.000 2.302 380 A HA 0.701 5.021 4.320 0.000 0.000 0.285 380 A C -0.483 176.817 177.584 -0.473 0.000 1.105 380 A CA -0.118 51.630 52.037 -0.482 0.000 0.816 380 A CB -0.373 18.343 19.000 -0.473 0.000 1.067 380 A HN 0.559 nan 8.150 nan 0.000 0.489 381 F N -1.328 118.114 119.950 -0.847 0.000 2.685 381 F HA 0.837 5.364 4.527 0.000 0.000 0.315 381 F C -1.635 173.725 175.800 -0.733 0.000 1.126 381 F CA -1.349 56.260 58.000 -0.652 0.000 0.950 381 F CB 1.100 39.773 39.000 -0.546 0.000 1.360 381 F HN 0.471 nan 8.300 nan 0.000 0.469 382 Y N -0.751 119.429 120.300 -0.199 0.000 2.605 382 Y HA 0.457 5.008 4.550 0.000 0.000 0.343 382 Y C 1.246 177.216 175.900 0.117 0.000 1.036 382 Y CA -0.683 57.345 58.100 -0.120 0.000 1.065 382 Y CB 1.888 40.278 38.460 -0.116 0.000 1.288 382 Y HN 0.770 nan 8.280 nan 0.000 0.481 383 T N -3.043 111.720 114.554 0.348 0.000 3.023 383 T HA 0.208 4.558 4.350 0.000 0.000 0.266 383 T C 0.377 175.254 174.700 0.295 0.000 1.093 383 T CA 0.874 63.178 62.100 0.340 0.000 1.129 383 T CB -0.264 68.847 68.868 0.405 0.000 0.899 383 T HN 0.622 nan 8.240 nan 0.000 0.491 384 S N -0.946 114.941 115.700 0.313 0.000 2.636 384 S HA 0.584 5.054 4.470 0.000 0.000 0.268 384 S C 0.293 175.046 174.600 0.255 0.000 1.159 384 S CA -0.957 57.392 58.200 0.247 0.000 0.815 384 S CB 1.901 65.203 63.200 0.171 0.000 1.130 384 S HN 0.001 nan 8.310 nan 0.000 0.471 385 R N 0.125 120.652 120.500 0.044 0.000 2.133 385 R HA -0.025 4.315 4.340 0.000 0.000 0.247 385 R C 0.172 176.140 176.300 -0.553 0.000 1.151 385 R CA 2.068 57.929 56.100 -0.397 0.000 0.971 385 R CB -0.753 29.192 30.300 -0.591 0.000 0.866 385 R HN 0.772 nan 8.270 nan 0.000 0.447 386 Y N -1.429 118.879 120.300 0.015 0.000 2.672 386 Y HA 0.451 5.001 4.550 0.000 0.000 0.272 386 Y C 0.795 176.718 175.900 0.039 0.000 1.055 386 Y CA -0.296 57.808 58.100 0.006 0.000 1.151 386 Y CB 0.749 39.192 38.460 -0.027 0.000 1.190 386 Y HN 0.101 nan 8.280 nan 0.000 0.574 387 G N -0.884 108.038 108.800 0.203 0.000 2.641 387 G HA2 0.244 4.204 3.960 0.000 0.000 0.239 387 G HA3 0.244 4.204 3.960 0.000 0.000 0.239 387 G C -0.984 174.012 174.900 0.161 0.000 1.402 387 G CA -0.594 44.578 45.100 0.119 0.000 1.046 387 G HN 0.145 nan 8.290 nan 0.000 0.565 388 Y N 0.000 120.427 120.300 0.211 0.000 2.480 388 Y HA 0.255 4.806 4.550 0.000 0.000 0.338 388 Y C 0.989 176.904 175.900 0.026 0.000 1.220 388 Y CA 0.412 58.613 58.100 0.168 0.000 1.430 388 Y CB 0.714 39.297 38.460 0.206 0.000 1.311 388 Y HN 0.217 nan 8.280 nan 0.000 0.575 389 K N 4.094 124.517 120.400 0.038 0.000 2.213 389 K HA 0.612 4.932 4.320 0.000 0.000 0.270 389 K C -1.248 175.008 176.600 -0.573 0.000 1.002 389 K CA -0.349 55.650 56.287 -0.481 0.000 0.868 389 K CB 0.531 32.853 32.500 -0.297 0.000 1.093 389 K HN 0.752 nan 8.250 nan 0.000 0.454 390 M N 2.830 121.865 119.600 -0.942 0.000 2.667 390 M HA 0.494 4.974 4.480 0.000 0.000 0.286 390 M C -0.976 174.697 176.300 -1.045 0.000 1.270 390 M CA -0.941 53.732 55.300 -1.045 0.000 0.826 390 M CB 2.073 33.941 32.600 -1.219 0.000 1.743 390 M HN 0.891 nan 8.290 nan 0.000 0.460 391 C N -0.519 118.315 119.300 -0.778 0.000 3.320 391 C HA 0.848 5.308 4.460 0.000 0.000 0.335 391 C C -1.722 173.126 174.990 -0.238 0.000 1.430 391 C CA -1.081 57.668 59.018 -0.447 0.000 1.271 391 C CB 0.771 28.284 27.740 -0.379 0.000 1.609 391 C HN 0.954 nan 8.230 nan 0.000 0.457 392 L N 1.165 122.307 121.223 -0.136 0.000 2.319 392 L HA 0.776 5.116 4.340 0.000 0.000 0.267 392 L C -0.044 176.834 176.870 0.014 0.000 1.011 392 L CA -0.634 54.221 54.840 0.024 0.000 0.818 392 L CB 1.575 43.725 42.059 0.151 0.000 1.316 392 L HN 0.865 nan 8.230 nan 0.000 0.432 393 R N 1.685 122.274 120.500 0.149 0.000 2.574 393 R HA 0.654 4.994 4.340 0.000 0.000 0.288 393 R C -1.787 174.668 176.300 0.257 0.000 1.004 393 R CA -0.488 55.624 56.100 0.020 0.000 0.895 393 R CB 2.275 32.439 30.300 -0.226 0.000 1.191 393 R HN 0.671 nan 8.270 nan 0.000 0.444 394 I N 3.212 123.903 120.570 0.202 0.000 2.689 394 I HA 0.421 4.592 4.170 0.000 0.000 0.299 394 I C -1.600 174.552 176.117 0.058 0.000 1.059 394 I CA -1.025 60.417 61.300 0.237 0.000 1.055 394 I CB 1.775 39.890 38.000 0.191 0.000 1.243 394 I HN 0.690 nan 8.210 nan 0.000 0.425 395 Y N 6.961 127.345 120.300 0.140 0.000 2.464 395 Y HA 0.344 4.894 4.550 0.000 0.000 0.326 395 Y C 0.777 176.725 175.900 0.081 0.000 0.969 395 Y CA -0.613 57.547 58.100 0.101 0.000 1.270 395 Y CB 1.364 39.913 38.460 0.149 0.000 1.103 395 Y HN 0.476 nan 8.280 nan 0.000 0.491 396 L N 1.617 122.915 121.223 0.126 0.000 2.353 396 L HA -0.177 4.163 4.340 0.000 0.000 0.220 396 L C 1.125 178.052 176.870 0.095 0.000 1.133 396 L CA 1.327 56.218 54.840 0.085 0.000 0.798 396 L CB -0.029 42.007 42.059 -0.038 0.000 0.922 396 L HN 0.577 nan 8.230 nan 0.000 0.445 397 N N -0.019 118.756 118.700 0.125 0.000 2.365 397 N HA 0.248 4.988 4.740 0.000 0.000 0.257 397 N C -0.004 175.593 175.510 0.144 0.000 1.287 397 N CA 0.549 53.664 53.050 0.108 0.000 0.882 397 N CB 0.720 39.245 38.487 0.064 0.000 1.250 397 N HN 0.202 nan 8.380 nan 0.000 0.507 398 G N 0.881 109.799 108.800 0.196 0.000 2.731 398 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 398 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 398 G C -1.178 173.752 174.900 0.050 0.000 1.395 398 G CA -0.309 44.883 45.100 0.153 0.000 0.870 398 G HN 0.477 nan 8.290 nan 0.000 0.591 399 D N 0.146 120.489 120.400 -0.094 0.000 2.738 399 D HA 0.733 5.373 4.640 0.000 0.000 0.237 399 D C 1.167 177.386 176.300 -0.134 0.000 1.123 399 D CA 1.468 55.272 54.000 -0.326 0.000 0.856 399 D CB 1.325 41.576 40.800 -0.915 0.000 1.552 399 D HN 1.901 nan 8.370 nan 0.000 0.480 400 G N 1.955 110.677 108.800 -0.131 0.000 2.660 400 G HA2 -0.421 3.539 3.960 0.000 0.000 0.321 400 G HA3 -0.421 3.539 3.960 0.000 0.000 0.321 400 G C 1.303 176.175 174.900 -0.047 0.000 1.246 400 G CA 1.499 46.555 45.100 -0.072 0.000 1.000 400 G HN 1.089 nan 8.290 nan 0.000 0.550 401 T N -1.190 113.338 114.554 -0.042 0.000 2.946 401 T HA 0.220 4.570 4.350 0.000 0.000 0.271 401 T C 2.088 176.732 174.700 -0.093 0.000 1.104 401 T CA 1.827 63.893 62.100 -0.058 0.000 1.114 401 T CB -0.270 68.561 68.868 -0.062 0.000 0.867 401 T HN 1.764 nan 8.240 nan 0.000 0.513 402 G N 0.335 109.082 108.800 -0.089 0.000 3.159 402 G HA2 0.428 4.388 3.960 0.000 0.000 0.232 402 G HA3 0.428 4.388 3.960 0.000 0.000 0.232 402 G C 0.701 175.619 174.900 0.030 0.000 1.116 402 G CA -0.239 44.802 45.100 -0.097 0.000 0.767 402 G HN 0.873 nan 8.290 nan 0.000 0.547 403 R N 0.518 121.024 120.500 0.010 0.000 2.537 403 R HA 0.437 4.778 4.340 0.000 0.000 0.281 403 R C 1.664 177.999 176.300 0.059 0.000 0.988 403 R CA 0.729 56.848 56.100 0.033 0.000 1.077 403 R CB -1.020 29.284 30.300 0.007 0.000 0.932 403 R HN 1.527 nan 8.270 nan 0.000 0.409 404 G N 0.665 109.509 108.800 0.073 0.000 2.257 404 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 404 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 404 G C 1.166 176.118 174.900 0.086 0.000 0.984 404 G CA 1.770 46.911 45.100 0.068 0.000 0.626 404 G HN 2.012 nan 8.290 nan 0.000 0.540 405 T N -4.446 110.192 114.554 0.141 0.000 2.964 405 T HA 0.394 4.745 4.350 0.000 0.000 0.250 405 T C 0.685 175.505 174.700 0.201 0.000 0.982 405 T CA 0.806 63.018 62.100 0.187 0.000 0.959 405 T CB 0.468 69.507 68.868 0.285 0.000 1.141 405 T HN 0.641 nan 8.240 nan 0.000 0.494 406 H N -0.321 118.773 119.070 0.040 0.000 2.907 406 H HA 0.605 5.162 4.556 0.000 0.000 0.361 406 H C -1.529 173.848 175.328 0.081 0.000 1.194 406 H CA -1.199 54.878 56.048 0.048 0.000 1.152 406 H CB 2.421 32.206 29.762 0.038 0.000 1.867 406 H HN 0.055 nan 8.280 nan 0.000 0.561 407 L N 1.463 122.827 121.223 0.235 0.000 2.265 407 L HA 0.253 4.593 4.340 0.000 0.000 0.288 407 L C -0.508 176.505 176.870 0.239 0.000 1.058 407 L CA 0.078 55.049 54.840 0.219 0.000 0.809 407 L CB 0.868 43.051 42.059 0.207 0.000 1.179 407 L HN 0.385 nan 8.230 nan 0.000 0.429 408 S N 6.384 122.209 115.700 0.208 0.000 2.437 408 S HA 0.610 5.081 4.470 0.000 0.000 0.305 408 S C -0.692 173.909 174.600 0.000 0.000 1.109 408 S CA -0.527 57.714 58.200 0.069 0.000 1.099 408 S CB 1.142 64.420 63.200 0.130 0.000 1.004 408 S HN 0.658 nan 8.310 nan 0.000 0.475 409 L N 4.244 125.256 121.223 -0.352 0.000 2.381 409 L HA 0.687 5.027 4.340 0.000 0.000 0.274 409 L C -1.890 174.669 176.870 -0.518 0.000 0.988 409 L CA -0.682 53.976 54.840 -0.303 0.000 0.824 409 L CB 0.870 42.618 42.059 -0.518 0.000 1.263 409 L HN 0.582 nan 8.230 nan 0.000 0.410 410 F N 3.376 123.412 119.950 0.143 0.000 2.593 410 F HA 0.457 4.984 4.527 0.000 0.000 0.320 410 F C -0.408 175.543 175.800 0.252 0.000 1.060 410 F CA -0.642 57.467 58.000 0.181 0.000 0.940 410 F CB 1.749 40.829 39.000 0.133 0.000 1.268 410 F HN 0.238 nan 8.300 nan 0.000 0.475 411 F N 1.701 121.854 119.950 0.338 0.000 2.397 411 F HA 0.780 5.307 4.527 0.000 0.000 0.331 411 F C -0.992 174.864 175.800 0.094 0.000 1.090 411 F CA -1.017 57.130 58.000 0.245 0.000 1.065 411 F CB 1.184 40.441 39.000 0.428 0.000 1.184 411 F HN 0.123 nan 8.300 nan 0.000 0.499 412 V N 5.967 125.425 119.914 -0.761 0.000 2.569 412 V HA 0.314 4.434 4.120 0.000 0.000 0.301 412 V C -0.876 174.645 176.094 -0.954 0.000 1.044 412 V CA -0.975 60.939 62.300 -0.643 0.000 0.874 412 V CB 1.484 33.130 31.823 -0.295 0.000 1.002 412 V HN 0.601 nan 8.190 nan 0.000 0.424 413 V N 6.452 125.934 119.914 -0.721 0.000 2.432 413 V HA 0.417 4.537 4.120 0.000 0.000 0.271 413 V C 0.290 176.172 176.094 -0.354 0.000 1.046 413 V CA 0.044 62.010 62.300 -0.556 0.000 0.945 413 V CB 1.095 32.725 31.823 -0.321 0.000 0.992 413 V HN 0.810 nan 8.190 nan 0.000 0.471 414 M N 3.865 123.271 119.600 -0.322 0.000 2.654 414 M HA 0.473 4.953 4.480 0.000 0.000 0.310 414 M C 0.059 176.285 176.300 -0.124 0.000 1.211 414 M CA -0.728 54.423 55.300 -0.247 0.000 0.947 414 M CB 1.457 33.870 32.600 -0.311 0.000 1.647 414 M HN 0.425 nan 8.290 nan 0.000 0.481 415 K N 1.135 121.463 120.400 -0.119 0.000 2.378 415 K HA 0.306 4.626 4.320 0.000 0.000 0.288 415 K C -0.276 176.323 176.600 -0.002 0.000 1.057 415 K CA -0.113 56.136 56.287 -0.063 0.000 0.971 415 K CB 0.248 32.696 32.500 -0.087 0.000 0.975 415 K HN 0.821 nan 8.250 nan 0.000 0.475 416 G N 4.173 113.027 108.800 0.089 0.000 2.461 416 G HA2 0.302 4.262 3.960 0.000 0.000 0.329 416 G HA3 0.302 4.262 3.960 0.000 0.000 0.329 416 G C -2.003 172.981 174.900 0.139 0.000 1.170 416 G CA -1.607 43.581 45.100 0.147 0.000 0.935 416 G HN 0.482 nan 8.290 nan 0.000 0.492 417 P HA -0.049 nan 4.420 nan 0.000 0.220 417 P C 0.975 178.345 177.300 0.117 0.000 1.148 417 P CA 0.875 64.047 63.100 0.119 0.000 0.803 417 P CB 0.345 32.123 31.700 0.130 0.000 0.782 418 N N -1.100 117.690 118.700 0.149 0.000 2.238 418 N HA 0.019 4.759 4.740 0.000 0.000 0.222 418 N C 0.360 175.954 175.510 0.139 0.000 1.133 418 N CA 0.044 53.167 53.050 0.122 0.000 0.854 418 N CB 0.036 38.604 38.487 0.135 0.000 1.041 418 N HN 0.055 nan 8.380 nan 0.000 0.510 419 D N 1.850 122.373 120.400 0.206 0.000 2.203 419 D HA -0.148 4.492 4.640 0.000 0.000 0.199 419 D C 1.809 178.335 176.300 0.377 0.000 0.997 419 D CA 0.806 55.034 54.000 0.381 0.000 0.863 419 D CB 0.034 41.027 40.800 0.321 0.000 0.928 419 D HN 0.297 nan 8.370 nan 0.000 0.458 420 A N 0.077 123.013 122.820 0.193 0.000 2.070 420 A HA -0.070 4.250 4.320 0.000 0.000 0.220 420 A C 2.131 179.797 177.584 0.135 0.000 1.159 420 A CA 0.705 52.834 52.037 0.152 0.000 0.656 420 A CB -0.431 18.614 19.000 0.076 0.000 0.800 420 A HN 0.273 nan 8.150 nan 0.000 0.453 421 L N -0.791 120.489 121.223 0.095 0.000 2.592 421 L HA 0.174 4.514 4.340 0.000 0.000 0.227 421 L C -0.410 176.452 176.870 -0.013 0.000 1.127 421 L CA -0.400 54.459 54.840 0.031 0.000 0.884 421 L CB -0.172 41.883 42.059 -0.006 0.000 1.065 421 L HN 0.175 nan 8.230 nan 0.000 0.457 422 L N -0.009 121.205 121.223 -0.015 0.000 2.352 422 L HA 0.549 4.889 4.340 0.000 0.000 0.269 422 L C 0.773 177.482 176.870 -0.267 0.000 1.034 422 L CA -0.165 54.515 54.840 -0.267 0.000 0.806 422 L CB 0.620 42.278 42.059 -0.669 0.000 1.244 422 L HN -0.024 nan 8.230 nan 0.000 0.447 423 R N 0.330 120.640 120.500 -0.316 0.000 2.441 423 R HA 0.586 4.926 4.340 0.000 0.000 0.284 423 R C -1.419 174.653 176.300 -0.379 0.000 1.070 423 R CA -0.315 55.680 56.100 -0.175 0.000 1.047 423 R CB 0.020 30.279 30.300 -0.067 0.000 1.016 423 R HN 0.643 nan 8.270 nan 0.000 0.477 424 W N 1.570 122.978 121.300 0.180 0.000 2.950 424 W HA 0.574 5.234 4.660 0.000 0.000 0.340 424 W C -1.610 174.992 176.519 0.139 0.000 1.139 424 W CA -1.674 55.793 57.345 0.203 0.000 1.188 424 W CB 1.527 31.101 29.460 0.189 0.000 1.426 424 W HN 0.693 nan 8.180 nan 0.000 0.531 425 P HA 0.149 nan 4.420 nan 0.000 0.274 425 P C -0.897 176.629 177.300 0.377 0.000 1.256 425 P CA -0.321 63.095 63.100 0.528 0.000 0.795 425 P CB 0.787 32.719 31.700 0.387 0.000 1.038 426 F N 1.805 121.963 119.950 0.347 0.000 2.578 426 F HA 0.091 4.618 4.527 0.000 0.000 0.381 426 F C 0.760 176.542 175.800 -0.031 0.000 1.069 426 F CA 0.281 58.270 58.000 -0.018 0.000 1.231 426 F CB 0.060 39.164 39.000 0.173 0.000 1.086 426 F HN 0.296 nan 8.300 nan 0.000 0.564 427 N N 3.863 122.137 118.700 -0.711 0.000 2.588 427 N HA 0.104 4.844 4.740 0.000 0.000 0.298 427 N C -1.570 173.577 175.510 -0.605 0.000 1.718 427 N CA -0.325 52.430 53.050 -0.492 0.000 0.888 427 N CB 0.109 38.448 38.487 -0.248 0.000 1.389 427 N HN 0.476 nan 8.380 nan 0.000 0.491 428 Q N 0.457 119.657 119.800 -0.999 0.000 2.245 428 Q HA 0.224 4.564 4.340 0.000 0.000 0.256 428 Q C -0.333 175.466 176.000 -0.336 0.000 0.942 428 Q CA -0.439 54.993 55.803 -0.617 0.000 0.896 428 Q CB 2.010 30.343 28.738 -0.674 0.000 1.272 428 Q HN 0.263 nan 8.270 nan 0.000 0.442 429 K N 1.123 121.377 120.400 -0.243 0.000 2.382 429 K HA 0.259 4.579 4.320 0.000 0.000 0.275 429 K C -0.891 175.521 176.600 -0.312 0.000 1.009 429 K CA -0.127 56.015 56.287 -0.241 0.000 0.970 429 K CB 0.553 32.951 32.500 -0.171 0.000 0.934 429 K HN 0.322 nan 8.250 nan 0.000 0.479 430 V N 3.461 123.031 119.914 -0.573 0.000 2.487 430 V HA 0.258 4.378 4.120 0.000 0.000 0.298 430 V C -0.587 175.161 176.094 -0.576 0.000 1.028 430 V CA -0.816 61.081 62.300 -0.672 0.000 0.860 430 V CB 1.962 33.080 31.823 -1.175 0.000 0.991 430 V HN 0.876 nan 8.190 nan 0.000 0.427 431 T N 6.456 120.847 114.554 -0.272 0.000 2.797 431 T HA 0.733 5.083 4.350 0.000 0.000 0.279 431 T C -0.529 174.146 174.700 -0.041 0.000 0.991 431 T CA -0.334 61.689 62.100 -0.129 0.000 0.979 431 T CB 1.043 69.880 68.868 -0.052 0.000 0.943 431 T HN 0.363 nan 8.240 nan 0.000 0.444 432 L N 3.771 125.017 121.223 0.039 0.000 2.365 432 L HA 0.724 5.064 4.340 0.000 0.000 0.273 432 L C -0.488 176.544 176.870 0.271 0.000 1.000 432 L CA -0.837 54.052 54.840 0.081 0.000 0.819 432 L CB 1.823 43.847 42.059 -0.059 0.000 1.284 432 L HN 0.463 nan 8.230 nan 0.000 0.418 433 M N 3.784 123.543 119.600 0.266 0.000 2.531 433 M HA 0.465 4.945 4.480 0.000 0.000 0.286 433 M C -1.558 174.959 176.300 0.361 0.000 1.232 433 M CA -0.682 54.839 55.300 0.368 0.000 0.877 433 M CB 3.114 35.798 32.600 0.139 0.000 1.726 433 M HN 0.294 nan 8.290 nan 0.000 0.463 434 L N 3.216 124.652 121.223 0.355 0.000 2.294 434 L HA 0.585 4.926 4.340 0.000 0.000 0.283 434 L C -1.447 175.570 176.870 0.245 0.000 1.015 434 L CA -0.280 54.712 54.840 0.253 0.000 0.831 434 L CB 0.931 43.060 42.059 0.118 0.000 1.217 434 L HN 0.646 nan 8.230 nan 0.000 0.420 435 L N 3.781 125.132 121.223 0.213 0.000 2.380 435 L HA 0.256 4.597 4.340 0.000 0.000 0.273 435 L C -0.056 177.073 176.870 0.431 0.000 1.138 435 L CA -0.356 54.604 54.840 0.200 0.000 0.832 435 L CB 0.689 42.734 42.059 -0.023 0.000 1.124 435 L HN 0.623 nan 8.230 nan 0.000 0.454 436 D N 2.683 123.438 120.400 0.592 0.000 2.316 436 D HA 0.052 4.693 4.640 0.000 0.000 0.245 436 D C 0.445 176.770 176.300 0.042 0.000 1.171 436 D CA -0.068 53.977 54.000 0.075 0.000 0.856 436 D CB 1.018 41.723 40.800 -0.159 0.000 1.090 436 D HN 0.424 nan 8.370 nan 0.000 0.476 437 Q N 2.731 122.508 119.800 -0.038 0.000 2.408 437 Q HA 0.032 4.372 4.340 0.000 0.000 0.214 437 Q C -0.090 175.866 176.000 -0.073 0.000 0.957 437 Q CA 0.316 56.096 55.803 -0.039 0.000 0.965 437 Q CB -0.024 28.711 28.738 -0.004 0.000 0.991 437 Q HN 0.428 nan 8.270 nan 0.000 0.505 438 N N -0.294 118.344 118.700 -0.103 0.000 2.240 438 N HA 0.075 4.815 4.740 0.000 0.000 0.240 438 N C -0.839 174.599 175.510 -0.120 0.000 1.277 438 N CA -0.180 52.804 53.050 -0.110 0.000 0.873 438 N CB 0.703 39.108 38.487 -0.136 0.000 1.222 438 N HN 0.043 nan 8.380 nan 0.000 0.507 439 N N -0.230 118.410 118.700 -0.101 0.000 2.654 439 N HA -0.318 4.422 4.740 0.000 0.000 0.248 439 N C 1.369 176.719 175.510 -0.268 0.000 1.116 439 N CA 1.237 54.191 53.050 -0.160 0.000 0.730 439 N CB -0.611 37.844 38.487 -0.054 0.000 1.040 439 N HN 0.536 nan 8.380 nan 0.000 0.548 440 R N -0.352 119.990 120.500 -0.263 0.000 2.046 440 R HA 0.481 4.821 4.340 0.000 0.000 0.223 440 R C 1.190 177.333 176.300 -0.260 0.000 1.179 440 R CA 1.738 57.708 56.100 -0.217 0.000 0.952 440 R CB -0.938 29.259 30.300 -0.172 0.000 0.843 440 R HN 0.535 nan 8.270 nan 0.000 0.439 441 E N 2.091 122.135 120.200 -0.260 0.000 2.373 441 E HA 0.495 4.845 4.350 0.000 0.000 0.251 441 E C -1.286 175.297 176.600 -0.029 0.000 0.923 441 E CA -0.772 55.530 56.400 -0.163 0.000 0.798 441 E CB 0.117 29.786 29.700 -0.051 0.000 1.303 441 E HN 0.618 nan 8.360 nan 0.000 0.412 442 H N 0.276 119.405 119.070 0.099 0.000 2.629 442 H HA 0.367 4.923 4.556 0.000 0.000 0.357 442 H C 0.423 175.812 175.328 0.102 0.000 1.121 442 H CA -0.655 55.490 56.048 0.161 0.000 1.406 442 H CB 1.575 31.398 29.762 0.102 0.000 1.456 442 H HN 0.359 nan 8.280 nan 0.000 0.579 443 V N 4.893 124.911 119.914 0.173 0.000 2.488 443 V HA 0.181 4.301 4.120 0.000 0.000 0.277 443 V C 0.687 176.750 176.094 -0.051 0.000 1.046 443 V CA -0.105 62.126 62.300 -0.115 0.000 0.986 443 V CB 0.617 32.167 31.823 -0.455 0.000 0.989 443 V HN 0.577 nan 8.190 nan 0.000 0.475 444 I N 3.758 124.294 120.570 -0.056 0.000 2.802 444 I HA 0.698 4.868 4.170 0.000 0.000 0.298 444 I C -1.679 174.490 176.117 0.086 0.000 1.176 444 I CA -0.255 61.095 61.300 0.084 0.000 1.025 444 I CB 2.416 40.478 38.000 0.103 0.000 1.243 444 I HN 0.675 nan 8.210 nan 0.000 0.424 445 D N 4.590 125.127 120.400 0.228 0.000 2.599 445 D HA 0.863 5.503 4.640 0.000 0.000 0.252 445 D C -1.808 174.591 176.300 0.165 0.000 1.232 445 D CA -0.150 53.977 54.000 0.211 0.000 0.819 445 D CB 2.627 43.627 40.800 0.333 0.000 1.401 445 D HN 0.861 nan 8.370 nan 0.000 0.429 446 A N 0.481 123.374 122.820 0.122 0.000 2.605 446 A HA 0.738 5.058 4.320 0.000 0.000 0.294 446 A C -1.779 175.848 177.584 0.071 0.000 1.062 446 A CA -0.728 51.303 52.037 -0.009 0.000 0.682 446 A CB 0.915 19.886 19.000 -0.049 0.000 1.278 446 A HN 0.636 nan 8.150 nan 0.000 0.410 447 F N -1.027 118.923 119.950 0.001 0.000 2.686 447 F HA 0.857 5.384 4.527 0.000 0.000 0.311 447 F C -0.675 175.086 175.800 -0.065 0.000 1.128 447 F CA -1.078 56.913 58.000 -0.015 0.000 0.946 447 F CB 1.285 40.295 39.000 0.017 0.000 1.336 447 F HN 0.580 nan 8.300 nan 0.000 0.457 448 R N 1.371 122.018 120.500 0.245 0.000 2.460 448 R HA 0.534 4.874 4.340 0.000 0.000 0.303 448 R C -2.724 173.628 176.300 0.088 0.000 0.968 448 R CA -1.765 54.378 56.100 0.072 0.000 0.889 448 R CB 1.666 31.957 30.300 -0.015 0.000 1.123 448 R HN 0.396 nan 8.270 nan 0.000 0.455 449 P HA -0.116 nan 4.420 nan 0.000 0.265 449 P C -0.749 176.274 177.300 -0.462 0.000 1.187 449 P CA 0.185 62.859 63.100 -0.710 0.000 0.766 449 P CB 0.451 31.586 31.700 -0.943 0.000 0.820 450 D N 2.831 122.974 120.400 -0.428 0.000 2.453 450 D HA 0.012 4.652 4.640 0.000 0.000 0.223 450 D C 0.983 177.293 176.300 0.017 0.000 1.183 450 D CA -0.097 53.858 54.000 -0.076 0.000 0.933 450 D CB 0.022 40.861 40.800 0.065 0.000 1.038 450 D HN -0.065 nan 8.370 nan 0.000 0.513 451 V N 3.174 123.082 119.914 -0.009 0.000 2.764 451 V HA -0.265 3.855 4.120 0.000 0.000 0.261 451 V C 2.324 178.498 176.094 0.133 0.000 1.108 451 V CA 2.378 64.722 62.300 0.073 0.000 1.129 451 V CB -1.086 30.759 31.823 0.038 0.000 0.701 451 V HN 0.785 nan 8.190 nan 0.000 0.495 452 T N -4.264 110.359 114.554 0.115 0.000 3.060 452 T HA 0.094 4.444 4.350 0.000 0.000 0.249 452 T C 0.983 175.763 174.700 0.133 0.000 1.079 452 T CA 0.613 62.778 62.100 0.109 0.000 1.013 452 T CB 0.169 69.080 68.868 0.072 0.000 0.975 452 T HN 0.325 nan 8.240 nan 0.000 0.518 453 S N 1.704 117.524 115.700 0.199 0.000 2.565 453 S HA 0.307 4.777 4.470 0.000 0.000 0.276 453 S C 1.647 176.358 174.600 0.186 0.000 1.326 453 S CA -0.074 58.248 58.200 0.204 0.000 1.045 453 S CB 0.872 64.254 63.200 0.303 0.000 0.918 453 S HN 0.552 nan 8.310 nan 0.000 0.505 454 S N 3.558 119.308 115.700 0.083 0.000 2.442 454 S HA -0.079 4.391 4.470 0.000 0.000 0.236 454 S C 1.763 176.346 174.600 -0.029 0.000 1.007 454 S CA 1.196 59.414 58.200 0.031 0.000 0.965 454 S CB -0.511 62.683 63.200 -0.010 0.000 0.773 454 S HN 0.626 nan 8.310 nan 0.000 0.504 455 S N 1.043 116.685 115.700 -0.096 0.000 2.442 455 S HA 0.098 4.568 4.470 0.000 0.000 0.236 455 S C 0.525 174.760 174.600 -0.609 0.000 1.007 455 S CA 0.988 58.947 58.200 -0.401 0.000 0.965 455 S CB -0.401 62.443 63.200 -0.594 0.000 0.773 455 S HN 0.720 nan 8.310 nan 0.000 0.504 456 F N 0.768 120.813 119.950 0.159 0.000 2.698 456 F HA 0.364 4.891 4.527 0.000 0.000 0.304 456 F C 0.798 176.805 175.800 0.345 0.000 1.108 456 F CA -0.590 57.579 58.000 0.283 0.000 1.263 456 F CB 0.222 39.429 39.000 0.346 0.000 1.013 456 F HN -0.053 nan 8.300 nan 0.000 0.532 457 Q N 0.769 120.734 119.800 0.275 0.000 2.249 457 Q HA 0.259 4.599 4.340 0.000 0.000 0.226 457 Q C 0.323 176.275 176.000 -0.082 0.000 0.983 457 Q CA -0.756 55.161 55.803 0.190 0.000 0.930 457 Q CB 0.853 29.628 28.738 0.063 0.000 1.193 457 Q HN 0.255 nan 8.270 nan 0.000 0.508 458 R N 1.541 121.768 120.500 -0.455 0.000 2.484 458 R HA 0.114 4.454 4.340 0.000 0.000 0.293 458 R C -2.106 173.815 176.300 -0.632 0.000 1.023 458 R CA -1.076 54.261 56.100 -1.271 0.000 1.037 458 R CB -0.145 29.334 30.300 -1.367 0.000 0.951 458 R HN 0.226 nan 8.270 nan 0.000 0.418 459 P HA -0.084 nan 4.420 nan 0.000 0.264 459 P C -0.190 176.968 177.300 -0.236 0.000 1.193 459 P CA -0.053 62.869 63.100 -0.297 0.000 0.763 459 P CB 1.000 32.560 31.700 -0.232 0.000 0.810 460 V N 2.657 122.467 119.914 -0.174 0.000 2.922 460 V HA 0.038 4.158 4.120 0.000 0.000 0.242 460 V C 0.951 176.978 176.094 -0.112 0.000 1.094 460 V CA 1.101 63.321 62.300 -0.133 0.000 1.106 460 V CB -0.520 31.238 31.823 -0.108 0.000 0.799 460 V HN 0.507 nan 8.190 nan 0.000 0.474 461 N N 0.352 118.982 118.700 -0.116 0.000 2.538 461 N HA 0.116 4.856 4.740 0.000 0.000 0.292 461 N C 0.583 176.019 175.510 -0.123 0.000 1.262 461 N CA -0.292 52.694 53.050 -0.107 0.000 0.976 461 N CB 0.662 39.088 38.487 -0.102 0.000 1.161 461 N HN -0.009 nan 8.380 nan 0.000 0.598 462 D N -0.062 120.262 120.400 -0.127 0.000 2.144 462 D HA -0.025 4.615 4.640 0.000 0.000 0.199 462 D C -0.239 175.951 176.300 -0.183 0.000 0.984 462 D CA 1.644 55.554 54.000 -0.149 0.000 0.834 462 D CB 0.341 41.044 40.800 -0.162 0.000 0.955 462 D HN 0.343 nan 8.370 nan 0.000 0.465 463 M N -0.510 118.979 119.600 -0.185 0.000 2.520 463 M HA 0.277 4.757 4.480 0.000 0.000 0.283 463 M C -0.657 175.541 176.300 -0.170 0.000 1.237 463 M CA -0.967 54.211 55.300 -0.204 0.000 0.885 463 M CB 2.300 34.759 32.600 -0.235 0.000 1.727 463 M HN -0.334 nan 8.290 nan 0.000 0.468 464 N N 0.933 119.520 118.700 -0.190 0.000 2.405 464 N HA 0.461 5.201 4.740 0.000 0.000 0.269 464 N C -0.558 174.855 175.510 -0.160 0.000 1.249 464 N CA -0.399 52.545 53.050 -0.177 0.000 0.974 464 N CB 0.682 39.039 38.487 -0.216 0.000 1.204 464 N HN 0.499 nan 8.380 nan 0.000 0.565 465 I N 1.108 121.587 120.570 -0.151 0.000 2.618 465 I HA 0.015 4.186 4.170 0.000 0.000 0.284 465 I C 1.068 177.084 176.117 -0.169 0.000 1.146 465 I CA -0.424 60.794 61.300 -0.136 0.000 1.425 465 I CB -0.702 37.224 38.000 -0.124 0.000 1.383 465 I HN 0.423 nan 8.210 nan 0.000 0.562 466 A N 5.557 128.291 122.820 -0.143 0.000 2.425 466 A HA 0.413 4.733 4.320 0.000 0.000 0.242 466 A C 0.380 177.915 177.584 -0.080 0.000 1.077 466 A CA -0.038 51.937 52.037 -0.104 0.000 0.781 466 A CB 0.499 19.452 19.000 -0.078 0.000 1.020 466 A HN 0.737 nan 8.150 nan 0.000 0.494 467 S N -0.098 115.676 115.700 0.122 0.000 2.536 467 S HA 0.778 5.248 4.470 0.000 0.000 0.271 467 S C 0.055 174.868 174.600 0.354 0.000 1.134 467 S CA 0.454 58.779 58.200 0.209 0.000 0.897 467 S CB 1.355 64.578 63.200 0.038 0.000 1.094 467 S HN 2.238 nan 8.310 nan 0.000 0.473 468 G N 1.688 110.656 108.800 0.280 0.000 2.570 468 G HA2 0.193 4.153 3.960 0.000 0.000 0.072 468 G HA3 0.193 4.153 3.960 0.000 0.000 0.072 468 G C -1.330 173.505 174.900 -0.108 0.000 1.030 468 G CA 0.330 45.441 45.100 0.017 0.000 1.277 468 G HN 1.056 nan 8.290 nan 0.000 0.559 469 C N 3.128 122.234 119.300 -0.324 0.000 2.409 469 C HA 0.515 4.975 4.460 0.000 0.000 0.297 469 C C -0.849 173.912 174.990 -0.383 0.000 1.083 469 C CA -0.722 58.179 59.018 -0.194 0.000 1.515 469 C CB 1.299 29.099 27.740 0.099 0.000 1.869 469 C HN 0.560 nan 8.230 nan 0.000 0.413 470 P HA -0.085 nan 4.420 nan 0.000 0.220 470 P C 0.376 177.618 177.300 -0.098 0.000 1.148 470 P CA 1.257 64.273 63.100 -0.140 0.000 0.803 470 P CB 0.432 32.151 31.700 0.032 0.000 0.782 471 L N -1.320 119.852 121.223 -0.085 0.000 3.096 471 L HA 0.278 4.618 4.340 0.000 0.000 0.247 471 L C 1.469 178.422 176.870 0.139 0.000 1.321 471 L CA -0.617 54.150 54.840 -0.122 0.000 1.044 471 L CB -0.408 41.486 42.059 -0.274 0.000 1.434 471 L HN -0.209 nan 8.230 nan 0.000 0.533 472 F N 0.813 120.769 119.950 0.010 0.000 2.102 472 F HA -0.086 4.441 4.527 0.000 0.000 0.298 472 F C 0.931 176.761 175.800 0.050 0.000 1.105 472 F CA 0.527 58.537 58.000 0.016 0.000 1.239 472 F CB 0.291 39.275 39.000 -0.026 0.000 0.991 472 F HN 0.311 nan 8.300 nan 0.000 0.474 473 C N 1.275 120.626 119.300 0.085 0.000 2.752 473 C HA 0.459 4.919 4.460 0.000 0.000 0.360 473 C C -2.762 172.154 174.990 -0.123 0.000 1.081 473 C CA -1.804 57.142 59.018 -0.120 0.000 1.272 473 C CB 0.844 28.450 27.740 -0.222 0.000 1.754 473 C HN 0.056 nan 8.230 nan 0.000 0.483 474 P HA 0.063 nan 4.420 nan 0.000 0.264 474 P C 0.792 177.943 177.300 -0.249 0.000 1.193 474 P CA 0.258 63.009 63.100 -0.583 0.000 0.763 474 P CB 0.743 32.173 31.700 -0.450 0.000 0.810 475 V N 2.712 122.524 119.914 -0.171 0.000 2.546 475 V HA -0.269 3.851 4.120 0.000 0.000 0.254 475 V C 2.163 178.245 176.094 -0.020 0.000 1.076 475 V CA 2.661 64.940 62.300 -0.034 0.000 1.087 475 V CB -1.306 30.521 31.823 0.007 0.000 0.674 475 V HN 0.689 nan 8.190 nan 0.000 0.470 476 S N -0.152 115.513 115.700 -0.059 0.000 2.371 476 S HA -0.227 4.243 4.470 0.000 0.000 0.224 476 S C 1.970 176.565 174.600 -0.009 0.000 1.029 476 S CA 1.424 59.609 58.200 -0.026 0.000 0.978 476 S CB -0.297 62.879 63.200 -0.039 0.000 0.833 476 S HN 0.619 nan 8.310 nan 0.000 0.466 477 K N 1.602 121.976 120.400 -0.043 0.000 1.978 477 K HA -0.130 4.190 4.320 0.000 0.000 0.214 477 K C 1.769 178.406 176.600 0.062 0.000 1.049 477 K CA 1.613 57.898 56.287 -0.005 0.000 0.939 477 K CB -0.460 31.991 32.500 -0.083 0.000 0.721 477 K HN 0.729 nan 8.250 nan 0.000 0.441 478 M N -0.939 118.648 119.600 -0.021 0.000 1.865 478 M HA 0.231 4.711 4.480 0.000 0.000 0.159 478 M C 1.300 177.653 176.300 0.089 0.000 1.084 478 M CA 0.964 56.287 55.300 0.038 0.000 1.110 478 M CB -0.503 32.038 32.600 -0.097 0.000 0.952 478 M HN 0.379 nan 8.290 nan 0.000 0.573 479 E N -0.480 119.784 120.200 0.107 0.000 3.671 479 E HA -0.367 3.983 4.350 0.000 0.000 0.402 479 E C 1.733 178.423 176.600 0.150 0.000 1.493 479 E CA 4.049 60.596 56.400 0.244 0.000 1.548 479 E CB -2.571 27.296 29.700 0.279 0.000 1.459 479 E HN 1.527 nan 8.360 nan 0.000 0.351 480 A N 0.347 123.234 122.820 0.110 0.000 2.459 480 A HA 0.033 4.353 4.320 0.000 0.000 0.242 480 A C 2.369 179.990 177.584 0.062 0.000 1.846 480 A CA 4.768 56.848 52.037 0.073 0.000 1.011 480 A CB -1.492 17.538 19.000 0.050 0.000 0.686 480 A HN 2.267 nan 8.150 nan 0.000 0.510 481 K N -2.500 117.930 120.400 0.050 0.000 4.260 481 K HA 0.541 4.861 4.320 0.000 0.000 0.295 481 K C 0.569 177.184 176.600 0.025 0.000 1.029 481 K CA 0.755 57.060 56.287 0.029 0.000 1.752 481 K CB -0.941 31.568 32.500 0.014 0.000 3.226 481 K HN 1.154 nan 8.250 nan 0.000 0.891 482 N N -1.103 117.597 118.700 0.000 0.000 6.631 482 N HA -0.162 4.578 4.740 0.000 0.000 0.405 482 N C 0.201 175.634 175.510 -0.128 0.000 0.935 482 N CA 1.360 54.379 53.050 -0.051 0.000 1.347 482 N CB -1.024 37.495 38.487 0.053 0.000 0.808 482 N HN 0.500 nan 8.380 nan 0.000 0.362 483 S N -1.168 114.342 115.700 -0.316 0.000 2.602 483 S HA 0.255 4.725 4.470 0.000 0.000 0.240 483 S C 0.322 174.711 174.600 -0.352 0.000 0.992 483 S CA -0.358 57.658 58.200 -0.306 0.000 0.971 483 S CB -0.114 62.899 63.200 -0.311 0.000 0.855 483 S HN 0.450 nan 8.310 nan 0.000 0.481 484 Y N 0.738 121.009 120.300 -0.049 0.000 2.347 484 Y HA 0.178 4.728 4.550 0.000 0.000 0.294 484 Y C 0.962 176.784 175.900 -0.129 0.000 1.117 484 Y CA 0.151 58.214 58.100 -0.063 0.000 1.184 484 Y CB 0.184 38.594 38.460 -0.085 0.000 1.047 484 Y HN 0.040 nan 8.280 nan 0.000 0.546 485 V N 2.152 122.037 119.914 -0.048 0.000 2.370 485 V HA 0.395 4.515 4.120 0.000 0.000 0.279 485 V C -0.312 175.743 176.094 -0.065 0.000 1.029 485 V CA -0.714 61.483 62.300 -0.171 0.000 0.870 485 V CB 1.209 32.875 31.823 -0.260 0.000 0.984 485 V HN 0.137 nan 8.190 nan 0.000 0.451 486 R N 3.473 123.952 120.500 -0.035 0.000 2.564 486 R HA 0.336 4.676 4.340 0.000 0.000 0.284 486 R C -0.830 175.481 176.300 0.018 0.000 1.031 486 R CA -0.469 55.633 56.100 0.003 0.000 0.904 486 R CB 1.287 31.600 30.300 0.023 0.000 1.199 486 R HN 0.785 nan 8.270 nan 0.000 0.443 487 D N 3.093 123.505 120.400 0.020 0.000 2.751 487 D HA -0.214 4.426 4.640 0.000 0.000 0.233 487 D C -0.488 175.826 176.300 0.023 0.000 1.149 487 D CA 1.941 55.955 54.000 0.025 0.000 0.682 487 D CB -0.635 40.184 40.800 0.032 0.000 1.068 487 D HN 0.940 nan 8.370 nan 0.000 0.429 488 D N -1.858 118.561 120.400 0.032 0.000 2.772 488 D HA -0.200 4.440 4.640 0.000 0.000 0.233 488 D C -0.569 175.758 176.300 0.045 0.000 1.143 488 D CA 1.463 55.505 54.000 0.069 0.000 0.700 488 D CB -0.848 39.994 40.800 0.070 0.000 1.076 488 D HN 0.698 nan 8.370 nan 0.000 0.430 489 A N -0.259 122.531 122.820 -0.050 0.000 2.549 489 A HA 0.761 5.081 4.320 0.000 0.000 0.297 489 A C -0.300 177.117 177.584 -0.277 0.000 1.061 489 A CA -0.480 51.458 52.037 -0.165 0.000 0.690 489 A CB 1.302 20.174 19.000 -0.213 0.000 1.287 489 A HN 0.658 nan 8.150 nan 0.000 0.402 490 I N -2.367 117.961 120.570 -0.404 0.000 3.002 490 I HA 0.917 5.087 4.170 0.000 0.000 0.310 490 I C -1.640 174.202 176.117 -0.459 0.000 1.087 490 I CA -1.093 60.012 61.300 -0.326 0.000 1.017 490 I CB 2.191 39.967 38.000 -0.372 0.000 1.226 490 I HN 0.412 nan 8.210 nan 0.000 0.443 491 F N 4.349 124.238 119.950 -0.102 0.000 2.477 491 F HA 0.578 5.105 4.527 -0.000 0.000 0.335 491 F C -0.294 175.478 175.800 -0.047 0.000 1.130 491 F CA -0.701 57.249 58.000 -0.084 0.000 0.948 491 F CB 1.788 40.750 39.000 -0.062 0.000 1.154 491 F HN 0.172 nan 8.300 nan 0.000 0.439 492 I N 3.385 124.019 120.570 0.107 0.000 2.412 492 I HA 0.374 4.544 4.170 0.000 0.000 0.296 492 I C -0.321 175.893 176.117 0.162 0.000 0.987 492 I CA -0.778 60.608 61.300 0.143 0.000 1.180 492 I CB 1.788 39.893 38.000 0.176 0.000 1.340 492 I HN 0.582 nan 8.210 nan 0.000 0.455 493 K N 4.552 125.024 120.400 0.120 0.000 2.316 493 K HA 0.825 5.145 4.320 0.000 0.000 0.251 493 K C -1.363 175.286 176.600 0.081 0.000 0.934 493 K CA -0.518 55.806 56.287 0.062 0.000 0.802 493 K CB 2.381 34.879 32.500 -0.004 0.000 1.171 493 K HN 0.749 nan 8.250 nan 0.000 0.426 494 A N 4.642 127.499 122.820 0.061 0.000 2.371 494 A HA 0.700 5.020 4.320 0.000 0.000 0.311 494 A C -1.097 176.515 177.584 0.046 0.000 1.068 494 A CA -0.837 51.249 52.037 0.082 0.000 0.744 494 A CB 0.694 19.796 19.000 0.169 0.000 1.239 494 A HN 0.708 nan 8.150 nan 0.000 0.435 495 I N 2.548 123.153 120.570 0.058 0.000 2.468 495 I HA 0.304 4.474 4.170 0.000 0.000 0.285 495 I C -0.935 175.217 176.117 0.057 0.000 1.039 495 I CA -0.777 60.558 61.300 0.059 0.000 1.074 495 I CB 2.081 40.095 38.000 0.023 0.000 1.228 495 I HN 0.303 nan 8.210 nan 0.000 0.436 496 V N 5.061 125.060 119.914 0.141 0.000 2.350 496 V HA 0.159 4.279 4.120 0.000 0.000 0.276 496 V C 0.286 176.422 176.094 0.070 0.000 1.028 496 V CA -0.530 61.841 62.300 0.119 0.000 0.860 496 V CB 1.449 33.444 31.823 0.287 0.000 0.990 496 V HN 0.683 nan 8.190 nan 0.000 0.453 497 D N 4.219 124.612 120.400 -0.012 0.000 2.458 497 D HA 0.080 4.720 4.640 0.000 0.000 0.243 497 D C 0.534 176.826 176.300 -0.014 0.000 1.146 497 D CA 0.021 54.008 54.000 -0.023 0.000 0.877 497 D CB 1.291 42.051 40.800 -0.067 0.000 1.176 497 D HN 0.495 nan 8.370 nan 0.000 0.461 498 L N 3.093 124.324 121.223 0.014 0.000 2.741 498 L HA 0.086 4.426 4.340 0.000 0.000 0.237 498 L C 0.861 177.731 176.870 0.000 0.000 1.178 498 L CA -0.178 54.678 54.840 0.027 0.000 0.973 498 L CB 0.037 42.135 42.059 0.065 0.000 1.255 498 L HN 0.251 nan 8.230 nan 0.000 0.498 499 T N 1.087 115.625 114.554 -0.027 0.000 2.831 499 T HA 0.257 4.607 4.350 0.000 0.000 0.291 499 T C 1.256 175.931 174.700 -0.042 0.000 0.981 499 T CA 1.164 63.245 62.100 -0.032 0.000 1.174 499 T CB 0.877 69.719 68.868 -0.043 0.000 0.929 499 T HN 0.651 nan 8.240 nan 0.000 0.532 500 G N 2.681 111.466 108.800 -0.025 0.000 2.213 500 G HA2 -0.191 3.770 3.960 0.000 0.000 0.236 500 G HA3 -0.191 3.770 3.960 0.000 0.000 0.236 500 G C 0.080 174.973 174.900 -0.011 0.000 0.991 500 G CA -0.192 44.892 45.100 -0.027 0.000 0.629 500 G HN 0.630 nan 8.290 nan 0.000 0.517 501 L N 0.000 121.226 121.223 0.006 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.858 54.840 0.030 0.000 0.813 501 L CB 0.000 42.102 42.059 0.072 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502