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 1tl7_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.283 176.300 -0.029 0.000 1.140 377 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 377 M CB 0.000 32.601 32.600 0.001 0.000 1.302 378 M N 0.021 119.641 119.600 0.033 0.000 2.134 378 M HA 0.269 4.749 4.480 -0.000 0.000 0.262 378 M C -0.094 176.124 176.300 -0.137 0.000 1.076 378 M CA 1.308 56.596 55.300 -0.019 0.000 1.143 378 M CB -0.525 32.153 32.600 0.129 0.000 1.346 378 M HN 0.147 nan 8.290 nan 0.000 0.421 379 F N -0.700 119.218 119.950 -0.054 0.000 2.492 379 F HA 0.338 4.865 4.527 -0.000 0.000 0.327 379 F C 0.350 176.138 175.800 -0.020 0.000 1.079 379 F CA -1.442 56.547 58.000 -0.018 0.000 0.967 379 F CB 0.394 39.406 39.000 0.019 0.000 1.169 379 F HN 0.091 nan 8.300 nan 0.000 0.472 380 H N 0.748 119.941 119.070 0.205 0.000 3.001 380 H HA 0.018 4.574 4.556 0.000 0.000 0.334 380 H C 0.236 175.675 175.328 0.185 0.000 1.034 380 H CA 0.104 56.258 56.048 0.177 0.000 1.420 380 H CB 0.423 30.289 29.762 0.172 0.000 1.405 380 H HN 0.381 nan 8.280 nan 0.000 0.593 381 K N 3.562 124.121 120.400 0.265 0.000 2.440 381 K HA -0.044 4.276 4.320 -0.000 0.000 0.275 381 K C -0.587 176.123 176.600 0.183 0.000 1.082 381 K CA -0.174 56.195 56.287 0.136 0.000 1.135 381 K CB -0.143 32.391 32.500 0.056 0.000 0.864 381 K HN 0.550 nan 8.250 nan 0.000 0.479 382 I N 3.076 123.684 120.570 0.063 0.000 2.337 382 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 382 I C -0.772 175.356 176.117 0.019 0.000 1.046 382 I CA -0.453 60.895 61.300 0.081 0.000 1.324 382 I CB 0.296 38.292 38.000 -0.006 0.000 1.409 382 I HN 0.337 nan 8.210 nan 0.000 0.494 383 Y N 7.094 127.369 120.300 -0.040 0.000 2.735 383 Y HA 0.464 5.014 4.550 -0.000 0.000 0.354 383 Y C -0.043 175.861 175.900 0.007 0.000 1.288 383 Y CA -0.438 57.640 58.100 -0.037 0.000 1.836 383 Y CB -0.490 37.875 38.460 -0.159 0.000 1.920 383 Y HN 0.439 nan 8.280 nan 0.000 0.438 384 I N 1.638 122.280 120.570 0.121 0.000 2.785 384 I HA 0.437 4.607 4.170 -0.000 0.000 0.302 384 I C -0.583 175.620 176.117 0.144 0.000 1.069 384 I CA -1.376 60.022 61.300 0.163 0.000 1.045 384 I CB 2.184 40.239 38.000 0.090 0.000 1.236 384 I HN 0.315 nan 8.210 nan 0.000 0.429 385 Q N 2.846 122.768 119.800 0.204 0.000 2.327 385 Q HA 0.441 4.781 4.340 -0.000 0.000 0.265 385 Q C -1.339 174.646 176.000 -0.025 0.000 0.993 385 Q CA -0.983 54.868 55.803 0.080 0.000 0.885 385 Q CB 2.815 31.533 28.738 -0.034 0.000 1.379 385 Q HN 0.569 nan 8.270 nan 0.000 0.408 386 K N 1.534 121.834 120.400 -0.166 0.000 2.276 386 K HA 0.140 4.460 4.320 -0.000 0.000 0.259 386 K C -1.026 175.271 176.600 -0.505 0.000 1.001 386 K CA 0.012 55.992 56.287 -0.511 0.000 0.927 386 K CB 0.547 32.734 32.500 -0.521 0.000 0.969 386 K HN 0.699 nan 8.250 nan 0.000 0.490 387 H N 2.210 121.171 119.070 -0.181 0.000 3.275 387 H HA 0.136 4.692 4.556 0.000 0.000 0.326 387 H C -1.145 174.102 175.328 -0.136 0.000 1.096 387 H CA -0.726 55.253 56.048 -0.115 0.000 1.579 387 H CB 0.944 30.661 29.762 -0.076 0.000 1.834 387 H HN 0.706 nan 8.280 nan 0.000 0.510 388 D N 1.755 122.151 120.400 -0.006 0.000 2.354 388 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 388 D C 0.236 176.457 176.300 -0.132 0.000 1.138 388 D CA 0.014 53.982 54.000 -0.053 0.000 0.958 388 D CB 0.793 41.575 40.800 -0.029 0.000 1.144 388 D HN 0.485 nan 8.370 nan 0.000 0.458 389 N N 0.097 118.685 118.700 -0.187 0.000 2.614 389 N HA -0.162 4.578 4.740 -0.000 0.000 0.276 389 N C -0.433 174.478 175.510 -0.999 0.000 1.119 389 N CA 0.594 53.367 53.050 -0.461 0.000 0.742 389 N CB -1.270 37.067 38.487 -0.249 0.000 0.900 389 N HN 0.278 nan 8.380 nan 0.000 0.549 390 V N -2.907 116.474 119.914 -0.889 0.000 3.167 390 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 390 V C 0.141 175.969 176.094 -0.444 0.000 1.207 390 V CA -0.858 60.966 62.300 -0.793 0.000 1.059 390 V CB 2.588 34.206 31.823 -0.342 0.000 1.079 390 V HN 0.173 nan 8.190 nan 0.000 0.446 391 S N 1.378 117.001 115.700 -0.130 0.000 2.519 391 S HA 0.745 5.215 4.470 -0.000 0.000 0.309 391 S C -0.606 174.006 174.600 0.020 0.000 1.100 391 S CA -0.346 57.860 58.200 0.011 0.000 1.059 391 S CB 0.977 64.241 63.200 0.105 0.000 1.008 391 S HN 0.657 nan 8.310 nan 0.000 0.478 392 I N 3.704 124.312 120.570 0.064 0.000 2.354 392 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 392 I C -0.625 175.637 176.117 0.241 0.000 1.007 392 I CA -0.514 60.877 61.300 0.152 0.000 1.167 392 I CB 1.065 39.201 38.000 0.226 0.000 1.320 392 I HN 0.402 nan 8.210 nan 0.000 0.458 393 L N 6.860 128.196 121.223 0.189 0.000 2.287 393 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 393 L C -1.314 175.695 176.870 0.231 0.000 1.022 393 L CA -0.171 54.798 54.840 0.215 0.000 0.814 393 L CB 0.760 42.887 42.059 0.114 0.000 1.217 393 L HN 0.298 nan 8.230 nan 0.000 0.420 394 F N 3.883 123.900 119.950 0.113 0.000 2.470 394 F HA 0.832 5.359 4.527 -0.000 0.000 0.329 394 F C 0.265 176.144 175.800 0.132 0.000 1.072 394 F CA -0.440 57.630 58.000 0.116 0.000 0.989 394 F CB 2.159 41.167 39.000 0.013 0.000 1.193 394 F HN 0.530 nan 8.300 nan 0.000 0.481 395 A N 2.219 125.229 122.820 0.317 0.000 2.491 395 A HA 0.541 4.861 4.320 -0.000 0.000 0.293 395 A C -1.793 175.958 177.584 0.278 0.000 1.047 395 A CA -0.580 51.622 52.037 0.276 0.000 0.735 395 A CB 1.313 20.477 19.000 0.273 0.000 1.281 395 A HN 0.599 nan 8.150 nan 0.000 0.398 396 D N 1.337 121.864 120.400 0.212 0.000 2.493 396 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 396 D C -0.574 175.822 176.300 0.160 0.000 1.049 396 D CA -0.411 53.690 54.000 0.169 0.000 1.008 396 D CB 1.547 42.413 40.800 0.110 0.000 1.398 396 D HN 0.340 nan 8.370 nan 0.000 0.513 397 I N 1.994 122.648 120.570 0.140 0.000 2.352 397 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 397 I C 0.551 176.767 176.117 0.166 0.000 1.036 397 I CA -0.333 61.071 61.300 0.173 0.000 1.336 397 I CB 0.562 38.721 38.000 0.265 0.000 1.407 397 I HN 0.393 nan 8.210 nan 0.000 0.497 398 E N 5.696 125.975 120.200 0.132 0.000 2.341 398 E HA 0.299 4.649 4.350 -0.000 0.000 0.256 398 E C 0.633 177.298 176.600 0.108 0.000 1.125 398 E CA 0.356 56.816 56.400 0.101 0.000 0.939 398 E CB -0.085 29.660 29.700 0.075 0.000 0.991 398 E HN 0.786 nan 8.360 nan 0.000 0.458 399 G N 4.872 113.739 108.800 0.112 0.000 2.460 399 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.259 399 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.259 399 G C -0.010 174.972 174.900 0.137 0.000 0.959 399 G CA 0.140 45.300 45.100 0.100 0.000 1.330 399 G HN 0.592 nan 8.290 nan 0.000 0.451 400 F N 1.250 121.217 119.950 0.028 0.000 2.569 400 F HA 0.136 4.663 4.527 0.000 0.000 0.295 400 F C 2.373 178.186 175.800 0.021 0.000 1.115 400 F CA 1.769 59.787 58.000 0.028 0.000 1.450 400 F CB 0.306 39.332 39.000 0.042 0.000 1.107 400 F HN 0.339 nan 8.300 nan 0.000 0.563 401 T N -0.930 113.632 114.554 0.013 0.000 2.812 401 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 401 T C 2.315 176.944 174.700 -0.118 0.000 1.042 401 T CA 1.522 63.586 62.100 -0.060 0.000 1.140 401 T CB -0.546 68.336 68.868 0.024 0.000 0.870 401 T HN 0.375 nan 8.240 nan 0.000 0.445 402 S N 1.782 117.438 115.700 -0.075 0.000 2.383 402 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 402 S C 2.101 176.628 174.600 -0.123 0.000 1.030 402 S CA 0.994 59.151 58.200 -0.070 0.000 1.002 402 S CB -0.577 62.602 63.200 -0.035 0.000 0.829 402 S HN 0.284 nan 8.310 nan 0.000 0.467 403 L N 2.043 123.150 121.223 -0.192 0.000 2.046 403 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 403 L C 2.590 179.265 176.870 -0.325 0.000 1.077 403 L CA 2.019 56.701 54.840 -0.263 0.000 0.747 403 L CB -1.404 40.440 42.059 -0.359 0.000 0.896 403 L HN 0.398 nan 8.230 nan 0.000 0.432 404 A N -1.196 121.364 122.820 -0.433 0.000 2.119 404 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 404 A C 2.176 179.660 177.584 -0.166 0.000 1.152 404 A CA 1.046 52.885 52.037 -0.330 0.000 0.708 404 A CB -0.878 17.915 19.000 -0.346 0.000 0.805 404 A HN 0.633 nan 8.150 nan 0.000 0.460 405 S N -1.222 114.397 115.700 -0.134 0.000 2.720 405 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 405 S C 1.131 175.690 174.600 -0.069 0.000 0.958 405 S CA 0.753 58.905 58.200 -0.080 0.000 0.943 405 S CB -0.096 63.067 63.200 -0.061 0.000 0.779 405 S HN 0.696 nan 8.310 nan 0.000 0.526 406 Q N -0.561 119.188 119.800 -0.084 0.000 2.589 406 Q HA 0.318 4.658 4.340 -0.000 0.000 0.216 406 Q C 0.108 176.073 176.000 -0.058 0.000 0.774 406 Q CA 0.173 55.937 55.803 -0.065 0.000 0.909 406 Q CB 0.437 29.135 28.738 -0.067 0.000 1.283 406 Q HN 0.522 nan 8.270 nan 0.000 0.597 407 C N 2.541 121.798 119.300 -0.072 0.000 2.382 407 C HA 0.427 4.887 4.460 -0.000 0.000 0.363 407 C C 0.967 175.930 174.990 -0.046 0.000 1.213 407 C CA -0.832 58.153 59.018 -0.055 0.000 2.363 407 C CB 0.630 28.336 27.740 -0.057 0.000 2.397 407 C HN 0.494 nan 8.230 nan 0.000 0.573 408 T N -0.030 114.507 114.554 -0.028 0.000 2.937 408 T HA 0.256 4.606 4.350 -0.000 0.000 0.316 408 T C 1.148 175.843 174.700 -0.009 0.000 1.079 408 T CA 0.187 62.277 62.100 -0.016 0.000 1.131 408 T CB 0.582 69.444 68.868 -0.009 0.000 1.000 408 T HN 0.902 nan 8.240 nan 0.000 0.549 409 A N 2.131 124.951 122.820 0.001 0.000 1.986 409 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 409 A C 2.481 180.083 177.584 0.029 0.000 1.171 409 A CA 1.978 54.026 52.037 0.019 0.000 0.640 409 A CB -0.872 18.142 19.000 0.023 0.000 0.811 409 A HN 0.960 nan 8.150 nan 0.000 0.451 410 Q N -1.243 118.568 119.800 0.019 0.000 2.020 410 Q HA -0.190 4.150 4.340 -0.000 0.000 0.198 410 Q C 2.170 178.182 176.000 0.019 0.000 0.974 410 Q CA 1.426 57.241 55.803 0.020 0.000 0.829 410 Q CB -0.226 28.520 28.738 0.012 0.000 0.894 410 Q HN 0.860 nan 8.270 nan 0.000 0.433 411 E N 0.523 120.728 120.200 0.007 0.000 2.171 411 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 411 E C 1.756 178.361 176.600 0.008 0.000 0.997 411 E CA 0.747 57.147 56.400 0.000 0.000 0.810 411 E CB 0.104 29.797 29.700 -0.012 0.000 0.738 411 E HN 0.127 nan 8.360 nan 0.000 0.467 412 L N -0.099 121.138 121.223 0.023 0.000 1.976 412 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 412 L C 2.450 179.378 176.870 0.097 0.000 1.071 412 L CA 1.178 56.057 54.840 0.065 0.000 0.746 412 L CB -0.873 41.242 42.059 0.094 0.000 0.890 412 L HN 0.089 nan 8.230 nan 0.000 0.432 413 V N -0.727 119.243 119.914 0.092 0.000 2.546 413 V HA -0.340 3.780 4.120 -0.000 0.000 0.254 413 V C 2.413 178.538 176.094 0.052 0.000 1.076 413 V CA 1.812 64.164 62.300 0.087 0.000 1.087 413 V CB -0.683 31.182 31.823 0.070 0.000 0.674 413 V HN 0.424 nan 8.190 nan 0.000 0.470 414 M N -0.725 118.891 119.600 0.027 0.000 2.160 414 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 414 M C 2.348 178.630 176.300 -0.030 0.000 1.073 414 M CA 1.760 57.061 55.300 0.002 0.000 1.142 414 M CB -0.773 31.826 32.600 -0.002 0.000 1.358 414 M HN 0.303 nan 8.290 nan 0.000 0.422 415 T N 1.675 116.209 114.554 -0.034 0.000 2.746 415 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 415 T C 1.786 176.384 174.700 -0.170 0.000 1.039 415 T CA 1.153 63.204 62.100 -0.080 0.000 1.142 415 T CB -0.302 68.536 68.868 -0.050 0.000 0.866 415 T HN 0.098 nan 8.240 nan 0.000 0.444 416 L N 1.962 123.114 121.223 -0.118 0.000 1.944 416 L HA -0.122 4.218 4.340 -0.000 0.000 0.218 416 L C 2.451 179.151 176.870 -0.283 0.000 1.075 416 L CA 1.686 56.390 54.840 -0.227 0.000 0.767 416 L CB -0.846 41.262 42.059 0.082 0.000 0.890 416 L HN 0.190 nan 8.230 nan 0.000 0.434 417 N N -0.552 118.138 118.700 -0.017 0.000 2.091 417 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 417 N C 1.862 177.338 175.510 -0.058 0.000 1.021 417 N CA 1.595 54.672 53.050 0.046 0.000 0.862 417 N CB -0.065 38.450 38.487 0.047 0.000 1.018 417 N HN 0.409 nan 8.380 nan 0.000 0.429 418 E N 0.868 120.999 120.200 -0.115 0.000 2.033 418 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 418 E C 2.082 178.552 176.600 -0.217 0.000 1.011 418 E CA 1.211 57.534 56.400 -0.127 0.000 0.815 418 E CB -0.847 28.781 29.700 -0.120 0.000 0.755 418 E HN 0.296 nan 8.360 nan 0.000 0.451 419 L N -0.247 120.721 121.223 -0.426 0.000 1.944 419 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 419 L C 2.302 178.726 176.870 -0.743 0.000 1.075 419 L CA 2.185 56.608 54.840 -0.696 0.000 0.767 419 L CB -0.991 40.380 42.059 -1.145 0.000 0.890 419 L HN 0.254 nan 8.230 nan 0.000 0.434 420 F N 0.149 119.775 119.950 -0.540 0.000 2.287 420 F HA -0.176 4.351 4.527 0.000 0.000 0.301 420 F C 2.433 178.217 175.800 -0.026 0.000 1.069 420 F CA 0.845 58.659 58.000 -0.310 0.000 1.372 420 F CB -1.796 37.170 39.000 -0.057 0.000 1.056 420 F HN 0.255 nan 8.300 nan 0.000 0.523 421 A N 0.027 122.896 122.820 0.081 0.000 1.873 421 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 421 A C 2.312 179.951 177.584 0.091 0.000 1.186 421 A CA 1.562 53.652 52.037 0.088 0.000 0.616 421 A CB -0.590 18.431 19.000 0.034 0.000 0.823 421 A HN 0.207 nan 8.150 nan 0.000 0.442 422 R N -1.341 119.193 120.500 0.057 0.000 2.096 422 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 422 R C 1.688 178.103 176.300 0.192 0.000 1.127 422 R CA 1.270 57.425 56.100 0.093 0.000 0.968 422 R CB -0.736 29.605 30.300 0.070 0.000 0.861 422 R HN 0.471 nan 8.270 nan 0.000 0.440 423 F N 0.819 120.723 119.950 -0.077 0.000 2.069 423 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 423 F C 1.812 177.559 175.800 -0.089 0.000 1.113 423 F CA 1.812 59.702 58.000 -0.184 0.000 1.214 423 F CB -0.979 37.773 39.000 -0.413 0.000 0.978 423 F HN 0.087 nan 8.300 nan 0.000 0.474 424 D N -0.416 120.141 120.400 0.263 0.000 2.221 424 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 424 D C 2.122 178.487 176.300 0.108 0.000 0.982 424 D CA 1.194 55.326 54.000 0.221 0.000 0.857 424 D CB -0.076 40.848 40.800 0.207 0.000 0.934 424 D HN 0.259 nan 8.370 nan 0.000 0.475 425 K N -0.068 120.381 120.400 0.081 0.000 1.980 425 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 425 K C 2.178 178.779 176.600 0.001 0.000 1.043 425 K CA 0.712 57.019 56.287 0.034 0.000 0.938 425 K CB -0.256 32.262 32.500 0.031 0.000 0.724 425 K HN 0.124 nan 8.250 nan 0.000 0.438 426 L N 1.028 122.245 121.223 -0.010 0.000 2.051 426 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 426 L C 2.659 179.493 176.870 -0.061 0.000 1.076 426 L CA 1.339 56.147 54.840 -0.053 0.000 0.758 426 L CB -0.990 41.009 42.059 -0.100 0.000 0.890 426 L HN 0.241 nan 8.230 nan 0.000 0.433 427 A N 0.596 123.397 122.820 -0.031 0.000 1.851 427 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 427 A C 2.547 180.114 177.584 -0.028 0.000 1.195 427 A CA 2.122 54.159 52.037 0.000 0.000 0.622 427 A CB -0.932 18.127 19.000 0.098 0.000 0.831 427 A HN 0.416 nan 8.150 nan 0.000 0.444 428 A N -0.664 122.140 122.820 -0.027 0.000 2.125 428 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 428 A C 1.849 179.351 177.584 -0.136 0.000 1.156 428 A CA 1.602 53.605 52.037 -0.057 0.000 0.671 428 A CB -0.427 18.553 19.000 -0.032 0.000 0.794 428 A HN 0.713 nan 8.150 nan 0.000 0.459 429 E N -0.055 120.057 120.200 -0.147 0.000 2.030 429 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 429 E C 0.764 177.126 176.600 -0.397 0.000 0.974 429 E CA 0.559 56.824 56.400 -0.224 0.000 0.807 429 E CB -0.212 29.413 29.700 -0.125 0.000 0.771 429 E HN 0.464 nan 8.360 nan 0.000 0.451 430 N N 1.413 119.986 118.700 -0.212 0.000 2.617 430 N HA -0.079 4.661 4.740 -0.000 0.000 0.198 430 N C -0.576 174.920 175.510 -0.023 0.000 1.317 430 N CA 0.595 53.581 53.050 -0.108 0.000 0.892 430 N CB -0.115 38.358 38.487 -0.023 0.000 1.041 430 N HN 0.299 nan 8.380 nan 0.000 0.450 431 H N -2.643 116.429 119.070 0.004 0.000 2.862 431 H HA -0.164 4.392 4.556 -0.000 0.000 0.290 431 H C 0.107 175.433 175.328 -0.003 0.000 1.211 431 H CA 0.374 56.422 56.048 0.000 0.000 1.140 431 H CB -2.258 27.507 29.762 0.006 0.000 1.341 431 H HN 0.302 nan 8.280 nan 0.000 0.392 432 C N 0.341 119.670 119.300 0.049 0.000 2.380 432 C HA 0.729 5.189 4.460 -0.000 0.000 0.393 432 C C 0.827 175.823 174.990 0.010 0.000 1.284 432 C CA -0.765 58.273 59.018 0.033 0.000 2.033 432 C CB 1.633 29.392 27.740 0.032 0.000 2.165 432 C HN 0.440 nan 8.230 nan 0.000 0.540 433 L N 2.056 123.275 121.223 -0.006 0.000 2.504 433 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 433 L C -0.176 176.653 176.870 -0.068 0.000 0.975 433 L CA -0.229 54.592 54.840 -0.031 0.000 0.864 433 L CB 0.495 42.534 42.059 -0.033 0.000 1.212 433 L HN 0.590 nan 8.230 nan 0.000 0.416 434 R N 4.079 124.531 120.500 -0.080 0.000 2.570 434 R HA 0.189 4.529 4.340 -0.000 0.000 0.277 434 R C 0.249 176.367 176.300 -0.304 0.000 1.039 434 R CA 0.584 56.540 56.100 -0.239 0.000 1.065 434 R CB 0.403 30.596 30.300 -0.177 0.000 0.964 434 R HN 0.921 nan 8.270 nan 0.000 0.428 435 I N 2.068 122.299 120.570 -0.565 0.000 2.899 435 I HA 0.166 4.336 4.170 -0.000 0.000 0.257 435 I C 0.674 176.385 176.117 -0.676 0.000 1.115 435 I CA 0.428 61.376 61.300 -0.588 0.000 1.451 435 I CB 0.064 37.516 38.000 -0.913 0.000 1.251 435 I HN 0.447 nan 8.210 nan 0.000 0.456 436 K N 0.419 120.213 120.400 -1.011 0.000 2.607 436 K HA 0.572 4.892 4.320 -0.000 0.000 0.287 436 K C -1.860 174.390 176.600 -0.583 0.000 0.996 436 K CA -0.602 55.291 56.287 -0.657 0.000 0.876 436 K CB 2.836 35.064 32.500 -0.454 0.000 1.496 436 K HN -0.074 nan 8.250 nan 0.000 0.415 437 I N 3.672 124.022 120.570 -0.366 0.000 2.466 437 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 437 I C -0.861 175.140 176.117 -0.192 0.000 1.026 437 I CA -0.820 60.260 61.300 -0.366 0.000 1.078 437 I CB 1.530 39.230 38.000 -0.501 0.000 1.249 437 I HN 0.320 nan 8.210 nan 0.000 0.429 438 L N 6.435 127.574 121.223 -0.139 0.000 2.408 438 L HA 0.552 4.892 4.340 -0.000 0.000 0.257 438 L C 0.958 177.769 176.870 -0.099 0.000 1.053 438 L CA -0.455 54.339 54.840 -0.075 0.000 0.922 438 L CB 0.687 42.732 42.059 -0.024 0.000 1.261 438 L HN 0.952 nan 8.230 nan 0.000 0.458 439 G N 2.980 111.721 108.800 -0.098 0.000 2.677 439 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.321 439 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.321 439 G C 0.483 175.300 174.900 -0.137 0.000 1.181 439 G CA 0.725 45.749 45.100 -0.125 0.000 0.965 439 G HN 0.819 nan 8.290 nan 0.000 0.548 440 D N 0.350 120.576 120.400 -0.290 0.000 2.388 440 D HA 0.337 4.977 4.640 -0.000 0.000 0.221 440 D C 0.441 176.779 176.300 0.063 0.000 1.133 440 D CA 0.431 54.326 54.000 -0.175 0.000 0.831 440 D CB -0.335 40.080 40.800 -0.642 0.000 0.962 440 D HN 0.644 nan 8.370 nan 0.000 0.502 441 C N 1.172 120.484 119.300 0.020 0.000 2.319 441 C HA 0.587 5.047 4.460 -0.000 0.000 0.323 441 C C -1.419 173.600 174.990 0.049 0.000 1.277 441 C CA -0.845 58.223 59.018 0.083 0.000 1.517 441 C CB -0.683 27.084 27.740 0.045 0.000 2.206 441 C HN 0.362 nan 8.230 nan 0.000 0.486 442 Y N 7.079 127.404 120.300 0.042 0.000 2.328 442 Y HA 0.622 5.172 4.550 0.000 0.000 0.333 442 Y C -0.845 175.055 175.900 0.001 0.000 0.958 442 Y CA -0.731 57.357 58.100 -0.020 0.000 1.167 442 Y CB 0.783 39.386 38.460 0.239 0.000 1.151 442 Y HN 0.751 nan 8.280 nan 0.000 0.470 443 Y N 5.583 125.542 120.300 -0.570 0.000 2.327 443 Y HA 0.648 5.198 4.550 -0.000 0.000 0.325 443 Y C -0.860 174.700 175.900 -0.566 0.000 0.999 443 Y CA -2.025 55.670 58.100 -0.675 0.000 1.195 443 Y CB -0.230 37.348 38.460 -1.470 0.000 1.132 443 Y HN 0.721 nan 8.280 nan 0.000 0.455 444 C N 2.373 121.518 119.300 -0.258 0.000 2.531 444 C HA 0.952 5.412 4.460 -0.000 0.000 0.369 444 C C -0.396 174.536 174.990 -0.097 0.000 1.258 444 C CA -1.191 57.705 59.018 -0.202 0.000 1.876 444 C CB 1.433 29.181 27.740 0.013 0.000 2.256 444 C HN 1.060 nan 8.230 nan 0.000 0.510 445 V N 1.373 121.247 119.914 -0.067 0.000 2.655 445 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 445 V C -0.213 175.869 176.094 -0.020 0.000 1.082 445 V CA 0.238 62.520 62.300 -0.030 0.000 0.899 445 V CB 1.739 33.535 31.823 -0.045 0.000 1.014 445 V HN 1.305 nan 8.190 nan 0.000 0.429 446 S N 4.533 120.233 115.700 0.001 0.000 2.584 446 S HA 0.701 5.171 4.470 -0.000 0.000 0.273 446 S C 0.993 175.575 174.600 -0.029 0.000 1.311 446 S CA 0.854 59.064 58.200 0.017 0.000 1.034 446 S CB 1.114 64.350 63.200 0.060 0.000 0.939 446 S HN 2.474 nan 8.310 nan 0.000 0.513 447 G N 2.564 111.339 108.800 -0.042 0.000 2.183 447 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.168 447 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.168 447 G C -0.447 174.347 174.900 -0.177 0.000 1.008 447 G CA -0.080 44.946 45.100 -0.124 0.000 0.677 447 G HN 0.702 nan 8.290 nan 0.000 0.498 448 L N -0.090 121.052 121.223 -0.134 0.000 2.479 448 L HA 0.507 4.847 4.340 -0.000 0.000 0.255 448 L C -1.285 175.532 176.870 -0.090 0.000 1.026 448 L CA -1.829 52.909 54.840 -0.169 0.000 0.842 448 L CB 2.398 44.348 42.059 -0.182 0.000 1.444 448 L HN -0.081 nan 8.230 nan 0.000 0.409 449 P HA -0.085 nan 4.420 nan 0.000 0.217 449 P C 0.076 177.310 177.300 -0.110 0.000 1.151 449 P CA 0.986 64.015 63.100 -0.118 0.000 0.828 449 P CB 0.618 32.264 31.700 -0.091 0.000 0.788 450 E N -0.043 120.116 120.200 -0.067 0.000 2.231 450 E HA 0.481 4.831 4.350 -0.000 0.000 0.277 450 E C -0.553 176.016 176.600 -0.052 0.000 0.999 450 E CA -0.911 55.465 56.400 -0.039 0.000 0.827 450 E CB 1.318 31.009 29.700 -0.015 0.000 1.101 450 E HN 0.006 nan 8.360 nan 0.000 0.393 451 A N 4.343 127.143 122.820 -0.034 0.000 2.511 451 A HA 0.126 4.446 4.320 -0.000 0.000 0.242 451 A C 0.015 177.590 177.584 -0.016 0.000 1.069 451 A CA 0.386 52.402 52.037 -0.035 0.000 0.763 451 A CB 0.228 19.226 19.000 -0.003 0.000 1.001 451 A HN 0.669 nan 8.150 nan 0.000 0.498 452 R N 2.282 122.780 120.500 -0.003 0.000 2.538 452 R HA 0.527 4.867 4.340 -0.000 0.000 0.292 452 R C 0.592 176.947 176.300 0.092 0.000 1.008 452 R CA 0.003 56.115 56.100 0.020 0.000 0.896 452 R CB 1.483 31.779 30.300 -0.007 0.000 1.187 452 R HN 0.768 nan 8.270 nan 0.000 0.440 453 A N 2.672 125.532 122.820 0.067 0.000 2.067 453 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 453 A C 1.276 178.869 177.584 0.014 0.000 1.158 453 A CA 1.706 53.798 52.037 0.091 0.000 0.661 453 A CB -0.281 18.756 19.000 0.062 0.000 0.801 453 A HN 0.850 nan 8.150 nan 0.000 0.452 454 D N -0.831 119.573 120.400 0.005 0.000 2.336 454 D HA -0.059 4.581 4.640 -0.000 0.000 0.229 454 D C 1.423 177.738 176.300 0.024 0.000 1.061 454 D CA 0.586 54.605 54.000 0.032 0.000 0.875 454 D CB -0.438 40.331 40.800 -0.052 0.000 0.904 454 D HN 0.764 nan 8.370 nan 0.000 0.525 455 H N -1.335 117.724 119.070 -0.018 0.000 2.466 455 H HA -0.116 4.440 4.556 0.000 0.000 0.297 455 H C 1.707 176.986 175.328 -0.082 0.000 1.113 455 H CA 1.748 57.751 56.048 -0.075 0.000 1.273 455 H CB -0.417 29.246 29.762 -0.165 0.000 1.371 455 H HN 0.123 nan 8.280 nan 0.000 0.528 456 A N 0.990 123.532 122.820 -0.462 0.000 1.855 456 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 456 A C 1.944 179.374 177.584 -0.257 0.000 1.195 456 A CA 1.115 52.944 52.037 -0.347 0.000 0.610 456 A CB -0.764 17.939 19.000 -0.497 0.000 0.837 456 A HN 0.654 nan 8.150 nan 0.000 0.444 457 H N -0.558 118.450 119.070 -0.104 0.000 2.457 457 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 457 H C 2.112 177.431 175.328 -0.015 0.000 1.092 457 H CA 1.295 57.317 56.048 -0.043 0.000 1.309 457 H CB -0.845 28.962 29.762 0.074 0.000 1.382 457 H HN 0.508 nan 8.280 nan 0.000 0.535 458 C N -0.194 119.182 119.300 0.127 0.000 2.418 458 C HA -0.220 4.240 4.460 -0.000 0.000 0.280 458 C C 3.010 178.032 174.990 0.053 0.000 1.223 458 C CA 0.928 60.019 59.018 0.121 0.000 1.736 458 C CB -1.001 26.819 27.740 0.133 0.000 2.056 458 C HN 0.709 nan 8.230 nan 0.000 0.459 459 C N 0.551 119.863 119.300 0.019 0.000 2.401 459 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 459 C C 2.731 177.696 174.990 -0.041 0.000 1.233 459 C CA 1.488 60.505 59.018 -0.002 0.000 1.753 459 C CB -1.389 26.354 27.740 0.005 0.000 2.029 459 C HN 0.564 nan 8.230 nan 0.000 0.478 460 V N 0.684 120.535 119.914 -0.105 0.000 2.220 460 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 460 V C 2.566 178.607 176.094 -0.089 0.000 1.049 460 V CA 2.065 64.248 62.300 -0.195 0.000 1.003 460 V CB -0.795 30.719 31.823 -0.514 0.000 0.634 460 V HN 0.474 nan 8.190 nan 0.000 0.444 461 E N -0.433 119.762 120.200 -0.008 0.000 2.097 461 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 461 E C 2.073 178.676 176.600 0.005 0.000 1.000 461 E CA 1.829 58.265 56.400 0.060 0.000 0.804 461 E CB -0.526 29.241 29.700 0.112 0.000 0.740 461 E HN 0.539 nan 8.360 nan 0.000 0.454 462 M N 0.577 120.168 119.600 -0.015 0.000 2.082 462 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 462 M C 2.080 178.319 176.300 -0.102 0.000 1.069 462 M CA 2.278 57.540 55.300 -0.063 0.000 1.102 462 M CB -1.054 31.518 32.600 -0.046 0.000 1.336 462 M HN 0.069 nan 8.290 nan 0.000 0.404 463 G N 0.137 108.896 108.800 -0.068 0.000 2.446 463 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 463 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 463 G C 1.447 176.316 174.900 -0.051 0.000 1.168 463 G CA 1.333 46.397 45.100 -0.060 0.000 0.771 463 G HN 0.435 nan 8.290 nan 0.000 0.551 464 M N 1.258 120.846 119.600 -0.020 0.000 2.255 464 M HA -0.095 4.385 4.480 -0.000 0.000 0.260 464 M C 2.156 178.446 176.300 -0.016 0.000 1.069 464 M CA 1.423 56.729 55.300 0.010 0.000 1.089 464 M CB -1.363 31.269 32.600 0.053 0.000 1.269 464 M HN 0.189 nan 8.290 nan 0.000 0.434 465 D N -0.263 120.116 120.400 -0.035 0.000 2.158 465 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 465 D C 2.065 178.304 176.300 -0.102 0.000 0.995 465 D CA 1.352 55.319 54.000 -0.054 0.000 0.846 465 D CB -0.188 40.574 40.800 -0.063 0.000 0.941 465 D HN 0.429 nan 8.370 nan 0.000 0.456 466 M N 0.119 119.603 119.600 -0.194 0.000 2.117 466 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 466 M C 2.150 178.395 176.300 -0.091 0.000 1.065 466 M CA 0.784 55.887 55.300 -0.328 0.000 1.114 466 M CB -0.015 32.276 32.600 -0.515 0.000 1.361 466 M HN -0.010 nan 8.290 nan 0.000 0.408 467 I N 0.445 120.990 120.570 -0.041 0.000 2.151 467 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 467 I C 2.342 178.480 176.117 0.035 0.000 1.080 467 I CA 1.889 63.200 61.300 0.019 0.000 1.339 467 I CB -1.357 36.658 38.000 0.024 0.000 1.039 467 I HN 0.460 nan 8.210 nan 0.000 0.409 468 E N 0.720 120.933 120.200 0.022 0.000 2.112 468 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 468 E C 2.318 178.944 176.600 0.042 0.000 0.979 468 E CA 0.997 57.415 56.400 0.029 0.000 0.814 468 E CB 0.085 29.797 29.700 0.019 0.000 0.762 468 E HN 0.390 nan 8.360 nan 0.000 0.460 469 A N 2.127 124.979 122.820 0.054 0.000 1.859 469 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 469 A C 2.291 179.948 177.584 0.122 0.000 1.198 469 A CA 1.563 53.664 52.037 0.107 0.000 0.629 469 A CB -0.825 18.287 19.000 0.187 0.000 0.830 469 A HN 0.496 nan 8.150 nan 0.000 0.446 470 I N 0.171 120.842 120.570 0.169 0.000 2.286 470 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 470 I C 2.136 178.281 176.117 0.048 0.000 1.115 470 I CA 2.070 63.433 61.300 0.106 0.000 1.392 470 I CB -0.832 37.259 38.000 0.151 0.000 1.065 470 I HN 0.284 nan 8.210 nan 0.000 0.418 471 S N 0.996 116.726 115.700 0.050 0.000 2.419 471 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 471 S C 1.921 176.532 174.600 0.018 0.000 1.016 471 S CA 1.006 59.225 58.200 0.032 0.000 0.974 471 S CB -0.115 63.104 63.200 0.032 0.000 0.786 471 S HN 0.471 nan 8.310 nan 0.000 0.492 472 L N 0.584 121.818 121.223 0.018 0.000 2.307 472 L HA 0.104 4.444 4.340 -0.000 0.000 0.211 472 L C 1.460 178.326 176.870 -0.007 0.000 1.099 472 L CA 0.519 55.363 54.840 0.006 0.000 0.816 472 L CB -0.171 41.894 42.059 0.009 0.000 0.952 472 L HN 0.171 nan 8.230 nan 0.000 0.455 473 V N -0.476 119.427 119.914 -0.018 0.000 3.646 473 V HA -0.012 4.108 4.120 -0.000 0.000 0.277 473 V C 2.176 178.248 176.094 -0.037 0.000 1.274 473 V CA 0.498 62.772 62.300 -0.043 0.000 1.164 473 V CB -0.432 31.338 31.823 -0.088 0.000 0.926 473 V HN 0.380 nan 8.190 nan 0.000 0.442 474 R N 0.498 120.987 120.500 -0.018 0.000 2.200 474 R HA -0.038 4.302 4.340 -0.000 0.000 0.208 474 R C 2.004 178.296 176.300 -0.012 0.000 1.033 474 R CA 0.664 56.757 56.100 -0.012 0.000 1.000 474 R CB 0.221 30.522 30.300 0.001 0.000 0.906 474 R HN 0.460 nan 8.270 nan 0.000 0.462 475 E N 0.522 120.715 120.200 -0.012 0.000 2.047 475 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 475 E C 1.796 178.387 176.600 -0.015 0.000 0.987 475 E CA 1.264 57.658 56.400 -0.010 0.000 0.799 475 E CB -0.185 29.510 29.700 -0.008 0.000 0.752 475 E HN 0.290 nan 8.360 nan 0.000 0.449 476 M N 0.883 120.471 119.600 -0.020 0.000 2.132 476 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 476 M C 2.375 178.661 176.300 -0.025 0.000 1.065 476 M CA 1.899 57.185 55.300 -0.023 0.000 1.122 476 M CB -1.222 31.361 32.600 -0.029 0.000 1.365 476 M HN 0.165 nan 8.290 nan 0.000 0.411 477 T N -2.250 112.288 114.554 -0.028 0.000 2.684 477 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 477 T C 1.776 176.461 174.700 -0.025 0.000 1.036 477 T CA 1.327 63.409 62.100 -0.030 0.000 1.148 477 T CB -1.210 67.639 68.868 -0.031 0.000 0.863 477 T HN 0.612 nan 8.240 nan 0.000 0.436 478 G N 0.532 109.320 108.800 -0.020 0.000 2.143 478 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.248 478 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.248 478 G C 0.057 174.945 174.900 -0.019 0.000 0.991 478 G CA 0.211 45.301 45.100 -0.017 0.000 0.689 478 G HN 1.152 nan 8.290 nan 0.000 0.522 479 V N -0.347 119.555 119.914 -0.020 0.000 3.049 479 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 479 V C 0.750 176.836 176.094 -0.014 0.000 1.148 479 V CA -0.417 61.870 62.300 -0.022 0.000 0.990 479 V CB 1.443 33.244 31.823 -0.037 0.000 1.039 479 V HN 0.240 nan 8.190 nan 0.000 0.430 480 N N 2.644 121.338 118.700 -0.010 0.000 2.861 480 N HA -0.089 4.651 4.740 -0.000 0.000 0.203 480 N C 0.582 176.101 175.510 0.015 0.000 1.537 480 N CA 1.026 54.078 53.050 0.002 0.000 0.981 480 N CB -1.105 37.384 38.487 0.002 0.000 1.179 480 N HN 0.846 nan 8.380 nan 0.000 0.455 481 V N -1.269 118.653 119.914 0.014 0.000 2.644 481 V HA 0.115 4.235 4.120 -0.000 0.000 0.305 481 V C 0.404 176.527 176.094 0.049 0.000 1.053 481 V CA -0.222 62.100 62.300 0.038 0.000 1.186 481 V CB 0.248 32.085 31.823 0.024 0.000 0.895 481 V HN 0.183 nan 8.190 nan 0.000 0.490 482 N N 3.561 122.306 118.700 0.076 0.000 2.708 482 N HA 0.568 5.308 4.740 -0.000 0.000 0.257 482 N C -1.100 174.473 175.510 0.106 0.000 1.373 482 N CA -0.736 52.361 53.050 0.079 0.000 0.843 482 N CB 2.016 40.542 38.487 0.064 0.000 1.503 482 N HN 0.603 nan 8.380 nan 0.000 0.504 483 M N 0.700 120.366 119.600 0.110 0.000 2.849 483 M HA 0.508 4.987 4.480 -0.000 0.000 0.299 483 M C -0.262 176.103 176.300 0.109 0.000 1.223 483 M CA -0.408 54.973 55.300 0.134 0.000 0.856 483 M CB 0.768 33.466 32.600 0.164 0.000 1.680 483 M HN 0.463 nan 8.290 nan 0.000 0.506 484 R N 0.489 121.060 120.500 0.118 0.000 2.921 484 R HA 0.469 4.809 4.340 -0.000 0.000 0.269 484 R C -1.899 174.472 176.300 0.119 0.000 1.696 484 R CA -0.182 55.974 56.100 0.095 0.000 1.161 484 R CB 0.994 31.336 30.300 0.071 0.000 1.337 484 R HN 0.499 nan 8.270 nan 0.000 0.496 485 V N 2.280 122.267 119.914 0.121 0.000 2.530 485 V HA 0.597 4.717 4.120 -0.000 0.000 0.282 485 V C 0.771 176.972 176.094 0.179 0.000 1.048 485 V CA -0.243 62.142 62.300 0.142 0.000 0.997 485 V CB 1.474 33.360 31.823 0.105 0.000 0.987 485 V HN 0.781 nan 8.190 nan 0.000 0.477 486 G N 5.001 113.925 108.800 0.206 0.000 2.666 486 G HA2 0.757 4.717 3.960 -0.000 0.000 0.303 486 G HA3 0.757 4.717 3.960 -0.000 0.000 0.303 486 G C -1.215 173.821 174.900 0.227 0.000 1.412 486 G CA -0.465 44.774 45.100 0.232 0.000 0.979 486 G HN 0.612 nan 8.290 nan 0.000 0.507 487 I N 1.659 122.345 120.570 0.194 0.000 2.512 487 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 487 I C -0.956 175.281 176.117 0.201 0.000 1.069 487 I CA -0.924 60.484 61.300 0.180 0.000 1.056 487 I CB 2.545 40.608 38.000 0.106 0.000 1.229 487 I HN 0.603 nan 8.210 nan 0.000 0.429 488 H N 4.088 123.225 119.070 0.110 0.000 2.572 488 H HA 0.630 5.186 4.556 -0.000 0.000 0.359 488 H C -1.245 174.153 175.328 0.116 0.000 1.134 488 H CA -0.483 55.628 56.048 0.105 0.000 1.187 488 H CB 1.915 31.733 29.762 0.093 0.000 1.597 488 H HN 0.516 nan 8.280 nan 0.000 0.524 489 S N 2.649 118.008 115.700 -0.568 0.000 2.475 489 S HA 0.739 5.209 4.470 -0.000 0.000 0.298 489 S C 0.193 174.515 174.600 -0.463 0.000 1.119 489 S CA 0.136 58.137 58.200 -0.332 0.000 1.085 489 S CB 1.495 64.749 63.200 0.089 0.000 1.028 489 S HN 1.012 nan 8.310 nan 0.000 0.489 490 G N 2.284 110.937 108.800 -0.245 0.000 2.725 490 G HA2 0.489 4.449 3.960 -0.000 0.000 0.098 490 G HA3 0.489 4.449 3.960 -0.000 0.000 0.098 490 G C -1.641 173.207 174.900 -0.087 0.000 1.188 490 G CA -0.813 44.230 45.100 -0.096 0.000 1.237 490 G HN 0.773 nan 8.290 nan 0.000 0.596 491 R N -0.739 119.748 120.500 -0.022 0.000 2.686 491 R HA 0.822 5.162 4.340 -0.000 0.000 0.283 491 R C -0.490 175.810 176.300 -0.001 0.000 0.978 491 R CA -0.376 55.704 56.100 -0.033 0.000 0.897 491 R CB 2.120 32.402 30.300 -0.031 0.000 1.192 491 R HN 1.337 nan 8.270 nan 0.000 0.457 492 V N -1.728 118.181 119.914 -0.009 0.000 3.164 492 V HA 0.648 4.768 4.120 -0.000 0.000 0.313 492 V C -1.039 175.051 176.094 -0.006 0.000 1.188 492 V CA -0.756 61.568 62.300 0.039 0.000 1.058 492 V CB 2.293 34.143 31.823 0.044 0.000 1.110 492 V HN 0.898 nan 8.190 nan 0.000 0.453 493 H N 1.097 120.248 119.070 0.136 0.000 3.092 493 H HA 0.583 5.139 4.556 -0.000 0.000 0.308 493 H C -0.626 174.836 175.328 0.223 0.000 1.047 493 H CA -0.015 56.132 56.048 0.165 0.000 1.466 493 H CB 1.144 31.014 29.762 0.180 0.000 1.597 493 H HN 1.239 nan 8.280 nan 0.000 0.512 494 C N 1.407 120.868 119.300 0.268 0.000 2.486 494 C HA 1.050 5.510 4.460 -0.000 0.000 0.348 494 C C 0.950 176.070 174.990 0.216 0.000 1.203 494 C CA 0.193 59.239 59.018 0.048 0.000 1.911 494 C CB 1.172 28.843 27.740 -0.116 0.000 2.340 494 C HN 0.913 nan 8.230 nan 0.000 0.511 495 G N 0.269 109.107 108.800 0.064 0.000 2.591 495 G HA2 0.582 4.541 3.960 -0.000 0.000 0.104 495 G HA3 0.582 4.541 3.960 -0.000 0.000 0.104 495 G C -0.967 174.023 174.900 0.150 0.000 1.097 495 G CA 0.531 45.799 45.100 0.279 0.000 1.076 495 G HN 2.262 nan 8.290 nan 0.000 0.485 496 V N -1.534 118.442 119.914 0.102 0.000 3.000 496 V HA 0.815 4.935 4.120 -0.000 0.000 0.300 496 V C -0.456 175.522 176.094 -0.192 0.000 1.251 496 V CA -0.975 61.272 62.300 -0.088 0.000 0.972 496 V CB 1.369 32.834 31.823 -0.597 0.000 1.065 496 V HN 0.867 nan 8.190 nan 0.000 0.431 497 L N 2.707 123.891 121.223 -0.065 0.000 2.376 497 L HA 0.940 5.280 4.340 -0.000 0.000 0.267 497 L C 1.242 178.064 176.870 -0.080 0.000 1.035 497 L CA 0.257 55.019 54.840 -0.129 0.000 0.800 497 L CB 1.579 43.554 42.059 -0.139 0.000 1.290 497 L HN 1.419 nan 8.230 nan 0.000 0.462 498 G N 0.053 108.839 108.800 -0.024 0.000 2.645 498 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 498 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 498 G C 0.067 175.099 174.900 0.220 0.000 1.322 498 G CA 0.158 45.292 45.100 0.058 0.000 0.898 498 G HN 0.563 nan 8.290 nan 0.000 0.573 499 L N -0.455 120.907 121.223 0.231 0.000 2.730 499 L HA 0.358 4.698 4.340 -0.000 0.000 0.236 499 L C 1.456 178.401 176.870 0.124 0.000 1.061 499 L CA -0.135 54.859 54.840 0.257 0.000 0.898 499 L CB -0.081 42.015 42.059 0.061 0.000 1.270 499 L HN 0.385 nan 8.230 nan 0.000 0.500 500 R N 1.076 121.641 120.500 0.108 0.000 2.720 500 R HA 0.331 4.671 4.340 -0.000 0.000 0.272 500 R C -0.325 176.036 176.300 0.102 0.000 0.991 500 R CA -0.843 55.262 56.100 0.008 0.000 1.010 500 R CB 0.769 31.070 30.300 0.002 0.000 1.141 500 R HN -0.053 nan 8.270 nan 0.000 0.494 501 K N 1.159 121.570 120.400 0.018 0.000 3.730 501 K HA -0.174 4.146 4.320 -0.000 0.000 0.276 501 K C -0.693 176.047 176.600 0.233 0.000 0.904 501 K CA 0.759 57.093 56.287 0.078 0.000 0.741 501 K CB -0.739 31.800 32.500 0.065 0.000 1.542 501 K HN 0.449 nan 8.250 nan 0.000 0.446 502 W N 1.431 122.726 121.300 -0.009 0.000 2.181 502 W HA 0.137 4.797 4.660 -0.000 0.000 0.335 502 W C 1.022 177.556 176.519 0.024 0.000 1.310 502 W CA 0.068 57.418 57.345 0.008 0.000 1.226 502 W CB 0.313 29.764 29.460 -0.015 0.000 1.155 502 W HN 0.207 nan 8.180 nan 0.000 0.565 503 Q N 2.728 122.667 119.800 0.233 0.000 2.268 503 Q HA 0.154 4.494 4.340 -0.000 0.000 0.266 503 Q C -1.059 174.995 176.000 0.090 0.000 1.006 503 Q CA -1.123 54.758 55.803 0.131 0.000 0.824 503 Q CB 2.415 31.194 28.738 0.068 0.000 1.306 503 Q HN 0.230 nan 8.270 nan 0.000 0.424 504 F N 2.575 122.472 119.950 -0.089 0.000 2.572 504 F HA 0.134 4.661 4.527 -0.000 0.000 0.370 504 F C 0.075 175.702 175.800 -0.289 0.000 1.103 504 F CA 0.952 58.851 58.000 -0.168 0.000 1.286 504 F CB 0.447 39.351 39.000 -0.160 0.000 1.105 504 F HN 0.505 nan 8.300 nan 0.000 0.583 505 D N 2.657 122.387 120.400 -1.116 0.000 2.626 505 D HA 0.562 5.202 4.640 -0.000 0.000 0.278 505 D C -1.595 173.752 176.300 -1.589 0.000 1.211 505 D CA -0.131 53.154 54.000 -1.192 0.000 0.903 505 D CB 2.381 42.573 40.800 -1.013 0.000 1.408 505 D HN 0.379 nan 8.370 nan 0.000 0.454 506 V N -1.998 117.162 119.914 -1.256 0.000 2.823 506 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 506 V C -1.278 174.339 176.094 -0.795 0.000 1.072 506 V CA -0.700 61.094 62.300 -0.844 0.000 0.937 506 V CB 2.679 34.283 31.823 -0.365 0.000 1.013 506 V HN 0.468 nan 8.190 nan 0.000 0.430 507 W N 2.366 123.683 121.300 0.027 0.000 3.042 507 W HA 0.795 5.455 4.660 0.000 0.000 0.337 507 W C -0.106 176.468 176.519 0.092 0.000 1.086 507 W CA 0.133 57.510 57.345 0.054 0.000 1.236 507 W CB 1.963 31.440 29.460 0.028 0.000 1.381 507 W HN 1.227 nan 8.180 nan 0.000 0.472 508 S N 1.156 117.029 115.700 0.288 0.000 2.707 508 S HA 0.114 4.584 4.470 -0.000 0.000 0.270 508 S C -0.053 174.647 174.600 0.167 0.000 1.031 508 S CA -0.661 57.667 58.200 0.213 0.000 0.866 508 S CB 0.729 64.035 63.200 0.177 0.000 1.114 508 S HN 0.327 nan 8.310 nan 0.000 0.465 509 N N 1.235 120.024 118.700 0.149 0.000 2.188 509 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 509 N C 0.881 176.482 175.510 0.150 0.000 1.018 509 N CA 1.620 54.755 53.050 0.143 0.000 0.858 509 N CB -0.599 37.960 38.487 0.119 0.000 0.989 509 N HN 0.652 nan 8.380 nan 0.000 0.426 510 D N 0.601 121.114 120.400 0.189 0.000 2.178 510 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 510 D C 1.920 178.372 176.300 0.254 0.000 0.980 510 D CA 0.623 54.817 54.000 0.322 0.000 0.842 510 D CB 0.119 41.104 40.800 0.308 0.000 0.948 510 D HN 0.076 nan 8.370 nan 0.000 0.472 511 V N 1.089 121.098 119.914 0.159 0.000 2.548 511 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 511 V C 2.489 178.559 176.094 -0.039 0.000 1.055 511 V CA 1.476 63.849 62.300 0.120 0.000 1.065 511 V CB -0.617 31.288 31.823 0.137 0.000 0.681 511 V HN 0.173 nan 8.190 nan 0.000 0.462 512 T N 0.782 115.318 114.554 -0.030 0.000 2.737 512 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 512 T C 1.920 176.457 174.700 -0.272 0.000 1.038 512 T CA 1.557 63.566 62.100 -0.152 0.000 1.144 512 T CB -0.307 68.538 68.868 -0.039 0.000 0.866 512 T HN 0.300 nan 8.240 nan 0.000 0.434 513 L N 1.773 122.910 121.223 -0.143 0.000 2.083 513 L HA 0.088 4.428 4.340 -0.000 0.000 0.209 513 L C 2.559 179.350 176.870 -0.131 0.000 1.083 513 L CA 1.803 56.562 54.840 -0.135 0.000 0.752 513 L CB -1.202 40.804 42.059 -0.089 0.000 0.899 513 L HN 0.221 nan 8.230 nan 0.000 0.433 514 A N -0.474 122.288 122.820 -0.097 0.000 1.902 514 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 514 A C 2.295 179.580 177.584 -0.499 0.000 1.181 514 A CA 1.929 53.920 52.037 -0.076 0.000 0.623 514 A CB -1.106 17.965 19.000 0.119 0.000 0.818 514 A HN 0.724 nan 8.150 nan 0.000 0.443 515 N N -1.578 116.474 118.700 -1.080 0.000 2.223 515 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 515 N C 1.508 176.587 175.510 -0.718 0.000 1.016 515 N CA 1.040 53.232 53.050 -1.429 0.000 0.863 515 N CB -0.225 37.486 38.487 -1.293 0.000 0.983 515 N HN 0.629 nan 8.380 nan 0.000 0.429 516 H N -0.514 118.284 119.070 -0.455 0.000 2.548 516 H HA 0.060 4.616 4.556 -0.000 0.000 0.268 516 H C 1.619 176.879 175.328 -0.113 0.000 0.975 516 H CA 0.504 56.377 56.048 -0.292 0.000 1.195 516 H CB 0.419 29.944 29.762 -0.395 0.000 1.397 516 H HN 0.354 nan 8.280 nan 0.000 0.572 517 M N 0.135 119.757 119.600 0.037 0.000 2.193 517 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 517 M C 2.271 178.641 176.300 0.117 0.000 1.071 517 M CA 0.863 56.303 55.300 0.234 0.000 1.140 517 M CB -0.701 32.066 32.600 0.278 0.000 1.369 517 M HN 0.247 nan 8.290 nan 0.000 0.423 518 E N 0.857 121.076 120.200 0.033 0.000 2.118 518 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 518 E C 1.740 178.331 176.600 -0.016 0.000 0.992 518 E CA 1.706 58.136 56.400 0.049 0.000 0.804 518 E CB 0.097 29.856 29.700 0.098 0.000 0.741 518 E HN 0.365 nan 8.360 nan 0.000 0.458 519 A N 0.856 123.629 122.820 -0.078 0.000 1.832 519 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 519 A C 2.307 179.854 177.584 -0.062 0.000 1.204 519 A CA 1.430 53.424 52.037 -0.072 0.000 0.606 519 A CB -1.079 17.855 19.000 -0.110 0.000 0.849 519 A HN 0.352 nan 8.150 nan 0.000 0.445 520 G N -0.007 108.757 108.800 -0.061 0.000 3.340 520 G HA2 0.419 4.379 3.960 -0.000 0.000 0.240 520 G HA3 0.419 4.379 3.960 -0.000 0.000 0.240 520 G C 0.592 175.237 174.900 -0.425 0.000 1.327 520 G CA 0.491 45.512 45.100 -0.132 0.000 1.170 520 G HN 0.713 nan 8.290 nan 0.000 0.520 521 G N -0.316 108.277 108.800 -0.345 0.000 2.525 521 G HA2 0.528 4.488 3.960 -0.000 0.000 0.287 521 G HA3 0.528 4.488 3.960 -0.000 0.000 0.287 521 G C -0.599 174.164 174.900 -0.228 0.000 1.350 521 G CA -0.671 44.164 45.100 -0.441 0.000 1.039 521 G HN 0.255 nan 8.290 nan 0.000 0.513 522 K N -0.827 119.516 120.400 -0.094 0.000 2.324 522 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 522 K C 0.098 176.712 176.600 0.023 0.000 0.932 522 K CA -0.361 55.915 56.287 -0.019 0.000 0.799 522 K CB 1.621 34.136 32.500 0.025 0.000 1.154 522 K HN 0.664 nan 8.250 nan 0.000 0.425 523 A N 2.202 125.037 122.820 0.026 0.000 2.546 523 A HA 0.414 4.734 4.320 -0.000 0.000 0.243 523 A C 1.249 178.863 177.584 0.050 0.000 1.063 523 A CA 1.079 53.141 52.037 0.042 0.000 0.757 523 A CB -0.914 18.109 19.000 0.038 0.000 0.991 523 A HN 1.209 nan 8.150 nan 0.000 0.503 524 G N 1.756 110.591 108.800 0.059 0.000 2.220 524 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.269 524 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.269 524 G C 0.624 175.562 174.900 0.063 0.000 0.977 524 G CA 0.921 46.056 45.100 0.059 0.000 0.634 524 G HN 0.842 nan 8.290 nan 0.000 0.539 525 R N -0.792 119.751 120.500 0.072 0.000 2.944 525 R HA 0.787 5.127 4.340 -0.000 0.000 0.233 525 R C -0.414 175.945 176.300 0.099 0.000 1.346 525 R CA -0.973 55.177 56.100 0.084 0.000 1.082 525 R CB 0.301 30.658 30.300 0.095 0.000 1.434 525 R HN 0.175 nan 8.270 nan 0.000 0.510 526 I N 0.831 121.467 120.570 0.109 0.000 2.382 526 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 526 I C 0.243 176.460 176.117 0.166 0.000 1.007 526 I CA -0.104 61.263 61.300 0.112 0.000 1.142 526 I CB 1.011 39.044 38.000 0.055 0.000 1.289 526 I HN 0.248 nan 8.210 nan 0.000 0.453 527 H N 7.759 126.876 119.070 0.078 0.000 2.908 527 H HA 0.328 4.884 4.556 -0.000 0.000 0.269 527 H C -0.616 174.782 175.328 0.117 0.000 1.303 527 H CA -0.555 55.550 56.048 0.095 0.000 1.341 527 H CB 0.659 30.469 29.762 0.080 0.000 1.519 527 H HN 0.509 nan 8.280 nan 0.000 0.505 528 I N 2.222 122.773 120.570 -0.032 0.000 2.498 528 I HA 0.358 4.528 4.170 -0.000 0.000 0.301 528 I C 0.118 176.274 176.117 0.065 0.000 0.984 528 I CA -0.516 60.798 61.300 0.022 0.000 1.204 528 I CB 1.209 39.219 38.000 0.017 0.000 1.362 528 I HN 0.235 nan 8.210 nan 0.000 0.471 529 T N 4.829 119.473 114.554 0.150 0.000 2.788 529 T HA 0.201 4.551 4.350 -0.000 0.000 0.280 529 T C 1.240 176.142 174.700 0.338 0.000 0.984 529 T CA -0.218 62.024 62.100 0.237 0.000 0.972 529 T CB 0.693 69.790 68.868 0.381 0.000 1.039 529 T HN 0.741 nan 8.240 nan 0.000 0.530 530 K N 0.452 121.089 120.400 0.395 0.000 2.288 530 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 530 K C 1.897 178.587 176.600 0.149 0.000 1.048 530 K CA 1.192 57.706 56.287 0.378 0.000 0.956 530 K CB -0.699 32.023 32.500 0.370 0.000 0.746 530 K HN 0.442 nan 8.250 nan 0.000 0.461 531 A N 0.821 123.761 122.820 0.199 0.000 1.930 531 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 531 A C 2.059 179.718 177.584 0.126 0.000 1.176 531 A CA 1.500 53.614 52.037 0.129 0.000 0.632 531 A CB -0.966 18.159 19.000 0.208 0.000 0.819 531 A HN 0.359 nan 8.150 nan 0.000 0.445 532 T N -0.025 114.611 114.554 0.136 0.000 3.035 532 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 532 T C 1.556 176.242 174.700 -0.023 0.000 1.109 532 T CA 1.199 63.351 62.100 0.087 0.000 1.119 532 T CB -0.110 68.793 68.868 0.058 0.000 0.900 532 T HN 0.259 nan 8.240 nan 0.000 0.503 533 L N 1.604 122.784 121.223 -0.071 0.000 2.375 533 L HA 0.178 4.518 4.340 -0.000 0.000 0.215 533 L C 2.347 179.117 176.870 -0.166 0.000 1.108 533 L CA 0.997 55.721 54.840 -0.195 0.000 0.830 533 L CB -0.386 41.421 42.059 -0.420 0.000 0.959 533 L HN 0.215 nan 8.230 nan 0.000 0.457 534 S N -2.210 113.400 115.700 -0.151 0.000 2.470 534 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 534 S C 1.491 175.944 174.600 -0.245 0.000 1.006 534 S CA 0.416 58.488 58.200 -0.212 0.000 0.934 534 S CB -0.607 62.428 63.200 -0.276 0.000 0.778 534 S HN 0.437 nan 8.310 nan 0.000 0.517 535 Y N 0.405 120.634 120.300 -0.118 0.000 2.457 535 Y HA 0.501 5.051 4.550 -0.000 0.000 0.263 535 Y C 1.494 177.222 175.900 -0.286 0.000 1.164 535 Y CA -0.546 57.449 58.100 -0.176 0.000 1.274 535 Y CB 0.178 38.493 38.460 -0.242 0.000 1.097 535 Y HN 0.287 nan 8.280 nan 0.000 0.523 536 L N 0.247 121.388 121.223 -0.136 0.000 2.554 536 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 536 L C 0.441 177.322 176.870 0.018 0.000 1.104 536 L CA 0.924 55.617 54.840 -0.245 0.000 0.866 536 L CB -0.503 41.437 42.059 -0.198 0.000 1.047 536 L HN 0.255 nan 8.230 nan 0.000 0.468 537 N N -0.461 118.255 118.700 0.025 0.000 2.714 537 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 537 N C 0.910 176.454 175.510 0.057 0.000 1.117 537 N CA 0.222 53.308 53.050 0.060 0.000 0.719 537 N CB -1.571 36.995 38.487 0.131 0.000 1.081 537 N HN 0.518 nan 8.380 nan 0.000 0.557 538 G N 0.613 109.431 108.800 0.030 0.000 2.449 538 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.304 538 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.304 538 G C 0.562 175.500 174.900 0.065 0.000 0.962 538 G CA 0.895 46.013 45.100 0.031 0.000 0.943 538 G HN 0.637 nan 8.290 nan 0.000 0.514 539 D N -1.468 119.008 120.400 0.128 0.000 2.317 539 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 539 D C 0.871 177.081 176.300 -0.149 0.000 0.966 539 D CA 0.838 54.834 54.000 -0.008 0.000 0.876 539 D CB 0.174 40.968 40.800 -0.011 0.000 0.927 539 D HN 0.574 nan 8.370 nan 0.000 0.519 540 Y N 0.656 120.957 120.300 0.002 0.000 2.545 540 Y HA 0.402 4.952 4.550 -0.000 0.000 0.324 540 Y C 0.519 176.406 175.900 -0.020 0.000 1.220 540 Y CA -1.053 57.045 58.100 -0.004 0.000 1.290 540 Y CB 0.920 39.376 38.460 -0.008 0.000 1.355 540 Y HN -0.343 nan 8.280 nan 0.000 0.516 541 E N 1.029 121.323 120.200 0.157 0.000 2.165 541 E HA 0.558 4.908 4.350 -0.000 0.000 0.266 541 E C -1.312 175.340 176.600 0.087 0.000 0.889 541 E CA -0.667 55.782 56.400 0.082 0.000 0.756 541 E CB 1.117 30.852 29.700 0.058 0.000 1.131 541 E HN 0.486 nan 8.360 nan 0.000 0.411 542 V N 1.031 120.977 119.914 0.054 0.000 3.234 542 V HA 0.794 4.914 4.120 -0.000 0.000 0.317 542 V C -0.679 175.505 176.094 0.151 0.000 1.147 542 V CA -0.624 61.731 62.300 0.093 0.000 1.037 542 V CB 1.639 33.466 31.823 0.006 0.000 1.148 542 V HN 0.819 nan 8.190 nan 0.000 0.455 543 E N -0.817 119.527 120.200 0.240 0.000 2.380 543 E HA 0.495 4.845 4.350 -0.000 0.000 0.281 543 E C -3.319 173.403 176.600 0.203 0.000 0.999 543 E CA -2.146 54.378 56.400 0.207 0.000 0.800 543 E CB 1.496 31.272 29.700 0.127 0.000 1.228 543 E HN 0.428 nan 8.360 nan 0.000 0.436 544 P HA -0.020 nan 4.420 nan 0.000 0.256 544 P C 0.520 177.825 177.300 0.008 0.000 1.173 544 P CA 0.816 63.903 63.100 -0.022 0.000 0.768 544 P CB 0.566 32.256 31.700 -0.017 0.000 0.758 545 G N 1.959 110.747 108.800 -0.021 0.000 2.603 545 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 545 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 545 G C 0.391 175.343 174.900 0.086 0.000 1.140 545 G CA 0.270 45.440 45.100 0.116 0.000 0.800 545 G HN 0.604 nan 8.290 nan 0.000 0.533 546 C N 0.023 119.323 119.300 0.001 0.000 4.331 546 C HA -0.195 4.265 4.460 -0.000 0.000 0.293 546 C C 2.462 177.471 174.990 0.032 0.000 1.436 546 C CA -0.246 58.767 59.018 -0.007 0.000 1.993 546 C CB -2.164 25.574 27.740 -0.003 0.000 1.266 546 C HN 0.607 nan 8.230 nan 0.000 0.795 547 G N 0.819 109.686 108.800 0.113 0.000 2.499 547 G HA2 0.042 4.002 3.960 -0.000 0.000 0.221 547 G HA3 0.042 4.002 3.960 -0.000 0.000 0.221 547 G C 1.504 176.437 174.900 0.055 0.000 1.109 547 G CA 1.140 46.319 45.100 0.132 0.000 0.749 547 G HN 1.013 nan 8.290 nan 0.000 0.568 548 G N 1.156 109.970 108.800 0.022 0.000 2.450 548 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 548 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 548 G C 1.543 176.436 174.900 -0.011 0.000 1.130 548 G CA 1.174 46.272 45.100 -0.005 0.000 0.760 548 G HN 0.696 nan 8.290 nan 0.000 0.557 549 E N -0.600 119.595 120.200 -0.008 0.000 2.474 549 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 549 E C 2.136 178.730 176.600 -0.010 0.000 1.041 549 E CA -0.176 56.217 56.400 -0.011 0.000 0.874 549 E CB 0.034 29.727 29.700 -0.011 0.000 0.914 549 E HN 0.402 nan 8.360 nan 0.000 0.498 550 R N 0.358 120.852 120.500 -0.009 0.000 2.365 550 R HA 0.165 4.505 4.340 -0.000 0.000 0.223 550 R C -0.212 176.082 176.300 -0.010 0.000 0.899 550 R CA 0.047 56.136 56.100 -0.019 0.000 1.059 550 R CB 0.506 30.777 30.300 -0.048 0.000 1.086 550 R HN 0.027 nan 8.270 nan 0.000 0.522 551 N N -0.912 117.791 118.700 0.005 0.000 2.371 551 N HA 0.126 4.866 4.740 -0.000 0.000 0.280 551 N C -0.183 175.331 175.510 0.007 0.000 1.084 551 N CA 0.254 53.321 53.050 0.028 0.000 0.892 551 N CB 2.076 40.606 38.487 0.072 0.000 1.653 551 N HN -0.005 nan 8.380 nan 0.000 0.480 552 A N 3.152 125.971 122.820 -0.001 0.000 1.865 552 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 552 A C 1.722 179.237 177.584 -0.115 0.000 1.191 552 A CA 1.465 53.472 52.037 -0.049 0.000 0.623 552 A CB -1.067 17.910 19.000 -0.037 0.000 0.826 552 A HN 0.792 nan 8.150 nan 0.000 0.444 553 Y N 0.626 120.736 120.300 -0.316 0.000 2.128 553 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 553 Y C 2.049 177.749 175.900 -0.333 0.000 1.154 553 Y CA 2.085 59.886 58.100 -0.499 0.000 1.149 553 Y CB -0.311 37.559 38.460 -0.984 0.000 0.976 553 Y HN 0.238 nan 8.280 nan 0.000 0.505 554 L N -0.252 120.997 121.223 0.042 0.000 2.083 554 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 554 L C 2.420 179.267 176.870 -0.039 0.000 1.083 554 L CA 1.660 56.533 54.840 0.055 0.000 0.752 554 L CB -0.569 41.548 42.059 0.096 0.000 0.899 554 L HN 0.109 nan 8.230 nan 0.000 0.433 555 K N 0.893 121.246 120.400 -0.078 0.000 1.980 555 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 555 K C 1.870 178.388 176.600 -0.138 0.000 1.043 555 K CA 1.380 57.615 56.287 -0.087 0.000 0.938 555 K CB -0.186 32.268 32.500 -0.077 0.000 0.724 555 K HN 0.147 nan 8.250 nan 0.000 0.438 556 E N -0.649 119.408 120.200 -0.238 0.000 2.394 556 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 556 E C 0.473 176.884 176.600 -0.315 0.000 1.029 556 E CA 1.100 57.305 56.400 -0.325 0.000 0.855 556 E CB -0.165 29.237 29.700 -0.496 0.000 0.770 556 E HN 0.532 nan 8.360 nan 0.000 0.527 557 H N -1.253 117.665 119.070 -0.253 0.000 2.567 557 H HA 0.197 4.753 4.556 -0.000 0.000 0.267 557 H C -0.281 174.959 175.328 -0.147 0.000 1.148 557 H CA -0.547 55.350 56.048 -0.251 0.000 1.031 557 H CB 0.772 30.284 29.762 -0.416 0.000 1.691 557 H HN -0.080 nan 8.280 nan 0.000 0.588 558 S N 1.501 117.196 115.700 -0.008 0.000 3.336 558 S HA -0.193 4.277 4.470 -0.000 0.000 0.362 558 S C 0.088 174.678 174.600 -0.017 0.000 0.941 558 S CA 0.369 58.557 58.200 -0.019 0.000 1.297 558 S CB -1.450 61.739 63.200 -0.017 0.000 0.915 558 S HN 0.386 nan 8.310 nan 0.000 0.527 559 I N 1.396 121.955 120.570 -0.017 0.000 2.321 559 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 559 I C 0.616 176.691 176.117 -0.070 0.000 0.998 559 I CA -0.300 60.987 61.300 -0.021 0.000 1.227 559 I CB 1.175 39.182 38.000 0.012 0.000 1.368 559 I HN 0.213 nan 8.210 nan 0.000 0.466 560 E N 5.445 125.583 120.200 -0.104 0.000 2.052 560 E HA 0.180 4.530 4.350 -0.000 0.000 0.283 560 E C -0.061 176.247 176.600 -0.487 0.000 1.071 560 E CA -0.341 55.894 56.400 -0.275 0.000 0.851 560 E CB 0.854 30.426 29.700 -0.212 0.000 1.066 560 E HN 0.631 nan 8.360 nan 0.000 0.396 561 T N 0.086 114.325 114.554 -0.525 0.000 2.927 561 T HA 0.637 4.986 4.350 -0.000 0.000 0.281 561 T C -0.265 173.932 174.700 -0.839 0.000 0.998 561 T CA -0.538 61.241 62.100 -0.535 0.000 1.019 561 T CB 0.712 69.394 68.868 -0.311 0.000 1.061 561 T HN 0.201 nan 8.240 nan 0.000 0.518 562 F N -0.787 119.053 119.950 -0.183 0.000 2.824 562 F HA 0.749 5.276 4.527 -0.000 0.000 0.330 562 F C -0.752 175.024 175.800 -0.041 0.000 1.175 562 F CA -1.468 56.494 58.000 -0.064 0.000 0.974 562 F CB 1.752 40.727 39.000 -0.041 0.000 1.430 562 F HN 0.468 nan 8.300 nan 0.000 0.507 563 L N 2.510 123.883 121.223 0.250 0.000 2.516 563 L HA 0.400 4.740 4.340 -0.000 0.000 0.267 563 L C -1.125 175.830 176.870 0.143 0.000 0.957 563 L CA -0.784 54.165 54.840 0.182 0.000 0.860 563 L CB 1.759 43.925 42.059 0.178 0.000 1.265 563 L HN 0.353 nan 8.230 nan 0.000 0.403 564 I N 3.776 124.412 120.570 0.110 0.000 2.683 564 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 564 I C 0.484 176.667 176.117 0.109 0.000 1.175 564 I CA 0.446 61.807 61.300 0.101 0.000 1.429 564 I CB 0.173 38.217 38.000 0.073 0.000 1.371 564 I HN 0.471 nan 8.210 nan 0.000 0.569 565 L N 0.000 121.290 121.223 0.112 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.895 54.840 0.091 0.000 0.813 565 L CB 0.000 42.106 42.059 0.078 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502