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 2gvd_1_A DATA FIRST_RESID 376 DATA SEQUENCE DMMFHKIYIQ KHDNVSILFA DIEGFTSLAS QCTAQELVMT LNELFARFDK DATA SEQUENCE LAAENHcLRI KILGDCYYcV SGLPEARADH AHCCVEMGMD MIEAISLVRE DATA SEQUENCE MTGVNVNMRV GIHSGRVHCG VLGLRKWQFD VWSNDVTLAN HMEAGGKAGR DATA SEQUENCE IHITKATLSY LNGDYEVEPG CGGERNAYLK EHSIETFLIL 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 376 D HA 0.000 nan 4.640 nan 0.000 0.175 376 D C 0.000 176.356 176.300 0.093 0.000 2.045 376 D CA 0.000 54.038 54.000 0.063 0.000 0.868 376 D CB 0.000 40.827 40.800 0.044 0.000 0.688 377 M N 1.133 120.784 119.600 0.086 0.000 2.629 377 M HA 0.070 4.550 4.480 -0.000 0.000 0.239 377 M C 2.241 178.610 176.300 0.115 0.000 1.347 377 M CA 0.752 56.105 55.300 0.088 0.000 1.074 377 M CB -1.282 31.355 32.600 0.060 0.000 0.901 377 M HN 0.246 nan 8.290 nan 0.000 0.542 378 M N 0.046 119.703 119.600 0.095 0.000 4.101 378 M HA -0.266 4.214 4.480 -0.000 0.000 0.289 378 M C 0.868 177.133 176.300 -0.057 0.000 0.853 378 M CA 1.912 57.246 55.300 0.056 0.000 0.967 378 M CB -2.068 30.687 32.600 0.258 0.000 1.423 378 M HN 0.216 nan 8.290 nan 0.000 0.638 379 F N -1.527 118.424 119.950 0.003 0.000 2.461 379 F HA 0.353 4.879 4.527 -0.000 0.000 0.332 379 F C 0.900 176.767 175.800 0.111 0.000 1.073 379 F CA -0.966 57.022 58.000 -0.020 0.000 1.017 379 F CB 0.206 39.180 39.000 -0.045 0.000 1.301 379 F HN 0.142 nan 8.300 nan 0.000 0.492 380 H N -0.078 119.119 119.070 0.210 0.000 2.527 380 H HA 0.162 4.717 4.556 -0.000 0.000 0.321 380 H C -0.114 175.278 175.328 0.105 0.000 1.087 380 H CA -0.985 55.150 56.048 0.144 0.000 1.337 380 H CB 1.071 30.917 29.762 0.140 0.000 1.440 380 H HN 0.349 nan 8.280 nan 0.000 0.490 381 K N 4.137 124.641 120.400 0.173 0.000 2.405 381 K HA -0.047 4.272 4.320 -0.000 0.000 0.276 381 K C -0.588 175.953 176.600 -0.098 0.000 1.099 381 K CA -0.350 55.912 56.287 -0.042 0.000 1.120 381 K CB -0.153 32.241 32.500 -0.177 0.000 0.877 381 K HN 0.394 nan 8.250 nan 0.000 0.472 382 I N 3.638 124.137 120.570 -0.118 0.000 2.363 382 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 382 I C -0.690 175.314 176.117 -0.188 0.000 1.075 382 I CA -0.370 60.870 61.300 -0.100 0.000 1.333 382 I CB -0.134 37.789 38.000 -0.129 0.000 1.415 382 I HN 0.300 nan 8.210 nan 0.000 0.502 383 Y N 7.687 127.888 120.300 -0.165 0.000 2.623 383 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 383 Y C 0.443 176.282 175.900 -0.101 0.000 1.292 383 Y CA -0.567 57.445 58.100 -0.147 0.000 1.840 383 Y CB -0.575 37.714 38.460 -0.287 0.000 1.865 383 Y HN 0.575 nan 8.280 nan 0.000 0.440 384 I N -0.189 120.386 120.570 0.007 0.000 2.619 384 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 384 I C -1.201 174.937 176.117 0.035 0.000 1.100 384 I CA -1.330 59.997 61.300 0.044 0.000 1.043 384 I CB 2.404 40.365 38.000 -0.064 0.000 1.239 384 I HN 0.212 nan 8.210 nan 0.000 0.420 385 Q N 4.303 124.157 119.800 0.090 0.000 2.347 385 Q HA 0.501 4.841 4.340 -0.000 0.000 0.271 385 Q C -1.448 174.487 176.000 -0.108 0.000 1.064 385 Q CA -1.056 54.732 55.803 -0.026 0.000 0.800 385 Q CB 3.050 31.750 28.738 -0.065 0.000 1.304 385 Q HN 0.712 nan 8.270 nan 0.000 0.438 386 K N 1.658 121.984 120.400 -0.123 0.000 2.202 386 K HA 0.228 4.548 4.320 -0.000 0.000 0.264 386 K C -1.029 175.240 176.600 -0.552 0.000 1.010 386 K CA -0.120 56.045 56.287 -0.202 0.000 0.940 386 K CB 0.628 33.091 32.500 -0.061 0.000 0.983 386 K HN 0.702 nan 8.250 nan 0.000 0.475 387 H N 1.107 120.121 119.070 -0.094 0.000 3.046 387 H HA 0.310 4.866 4.556 -0.000 0.000 0.361 387 H C -1.129 174.129 175.328 -0.117 0.000 1.235 387 H CA -0.722 55.278 56.048 -0.080 0.000 1.146 387 H CB 1.835 31.563 29.762 -0.057 0.000 1.859 387 H HN 0.692 nan 8.280 nan 0.000 0.548 388 D N 0.297 120.714 120.400 0.029 0.000 2.533 388 D HA 0.132 4.771 4.640 -0.000 0.000 0.247 388 D C -0.310 175.899 176.300 -0.151 0.000 1.056 388 D CA -0.719 53.251 54.000 -0.049 0.000 1.054 388 D CB 1.542 42.330 40.800 -0.022 0.000 1.400 388 D HN 0.493 nan 8.370 nan 0.000 0.533 389 N N -0.381 118.203 118.700 -0.193 0.000 2.688 389 N HA -0.159 4.581 4.740 -0.000 0.000 0.258 389 N C -0.510 174.490 175.510 -0.850 0.000 1.016 389 N CA 0.724 53.485 53.050 -0.481 0.000 0.747 389 N CB -1.180 37.088 38.487 -0.366 0.000 0.895 389 N HN 0.298 nan 8.380 nan 0.000 0.543 390 V N -3.920 115.700 119.914 -0.490 0.000 3.001 390 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 390 V C 0.196 176.233 176.094 -0.094 0.000 1.099 390 V CA -0.865 61.242 62.300 -0.322 0.000 0.989 390 V CB 2.649 34.356 31.823 -0.193 0.000 1.040 390 V HN 0.071 nan 8.190 nan 0.000 0.434 391 S N 2.894 118.602 115.700 0.014 0.000 2.478 391 S HA 0.750 5.220 4.470 -0.000 0.000 0.312 391 S C -0.471 174.119 174.600 -0.017 0.000 1.094 391 S CA -0.398 57.796 58.200 -0.011 0.000 1.081 391 S CB 1.015 64.205 63.200 -0.018 0.000 1.007 391 S HN 0.676 nan 8.310 nan 0.000 0.475 392 I N 3.495 124.072 120.570 0.012 0.000 2.339 392 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 392 I C -0.650 175.530 176.117 0.105 0.000 0.994 392 I CA -0.556 60.778 61.300 0.056 0.000 1.191 392 I CB 1.267 39.358 38.000 0.153 0.000 1.343 392 I HN 0.385 nan 8.210 nan 0.000 0.458 393 L N 6.789 128.024 121.223 0.019 0.000 2.325 393 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 393 L C -1.526 175.341 176.870 -0.005 0.000 1.004 393 L CA -0.311 54.564 54.840 0.058 0.000 0.823 393 L CB 1.142 43.208 42.059 0.012 0.000 1.236 393 L HN 0.356 nan 8.230 nan 0.000 0.415 394 F N 3.782 123.755 119.950 0.039 0.000 2.480 394 F HA 0.802 5.329 4.527 -0.000 0.000 0.329 394 F C 0.329 176.179 175.800 0.083 0.000 1.091 394 F CA -0.377 57.644 58.000 0.036 0.000 0.972 394 F CB 2.163 41.112 39.000 -0.085 0.000 1.150 394 F HN 0.516 nan 8.300 nan 0.000 0.467 395 A N 2.177 125.176 122.820 0.298 0.000 2.455 395 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 395 A C -1.902 175.846 177.584 0.273 0.000 1.040 395 A CA -0.521 51.684 52.037 0.280 0.000 0.697 395 A CB 1.678 20.877 19.000 0.332 0.000 1.265 395 A HN 0.600 nan 8.150 nan 0.000 0.407 396 D N 1.265 121.788 120.400 0.206 0.000 2.819 396 D HA 0.431 5.070 4.640 -0.000 0.000 0.232 396 D C -0.667 175.708 176.300 0.125 0.000 1.160 396 D CA -0.441 53.651 54.000 0.155 0.000 0.858 396 D CB 1.298 42.161 40.800 0.106 0.000 1.610 396 D HN 0.299 nan 8.370 nan 0.000 0.481 397 I N 2.321 122.938 120.570 0.079 0.000 2.505 397 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 397 I C 0.952 177.141 176.117 0.119 0.000 1.104 397 I CA 0.090 61.440 61.300 0.085 0.000 1.387 397 I CB -0.015 37.994 38.000 0.014 0.000 1.404 397 I HN 0.477 nan 8.210 nan 0.000 0.528 398 E N 6.059 126.328 120.200 0.114 0.000 2.265 398 E HA 0.277 4.627 4.350 -0.000 0.000 0.272 398 E C 0.663 177.333 176.600 0.116 0.000 1.067 398 E CA -0.060 56.400 56.400 0.100 0.000 0.900 398 E CB 0.339 30.085 29.700 0.077 0.000 1.017 398 E HN 0.870 nan 8.360 nan 0.000 0.431 399 G N 5.000 113.871 108.800 0.118 0.000 2.415 399 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.283 399 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.283 399 G C -0.164 174.834 174.900 0.162 0.000 1.014 399 G CA 0.179 45.346 45.100 0.112 0.000 1.323 399 G HN 0.656 nan 8.290 nan 0.000 0.502 400 F N 1.278 121.241 119.950 0.020 0.000 2.387 400 F HA 0.052 4.579 4.527 -0.000 0.000 0.294 400 F C 2.742 178.548 175.800 0.010 0.000 1.093 400 F CA 2.012 60.020 58.000 0.014 0.000 1.420 400 F CB -0.127 38.889 39.000 0.025 0.000 1.086 400 F HN 0.483 nan 8.300 nan 0.000 0.531 401 T N -2.952 111.633 114.554 0.052 0.000 3.007 401 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 401 T C 2.294 176.943 174.700 -0.085 0.000 1.107 401 T CA 1.168 63.243 62.100 -0.042 0.000 1.118 401 T CB -0.800 68.082 68.868 0.024 0.000 0.889 401 T HN 0.235 nan 8.240 nan 0.000 0.506 402 S N 2.007 117.674 115.700 -0.055 0.000 2.359 402 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 402 S C 1.942 176.482 174.600 -0.099 0.000 1.039 402 S CA 1.657 59.826 58.200 -0.052 0.000 1.042 402 S CB -0.546 62.644 63.200 -0.017 0.000 0.915 402 S HN 0.771 nan 8.310 nan 0.000 0.439 403 L N -1.000 120.121 121.223 -0.170 0.000 2.416 403 L HA 0.539 4.879 4.340 -0.000 0.000 0.216 403 L C 2.319 179.029 176.870 -0.267 0.000 1.098 403 L CA 0.859 55.581 54.840 -0.198 0.000 0.840 403 L CB -0.678 41.256 42.059 -0.208 0.000 0.981 403 L HN 0.250 nan 8.230 nan 0.000 0.462 404 A N 1.347 123.945 122.820 -0.370 0.000 2.070 404 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 404 A C 2.375 179.858 177.584 -0.168 0.000 1.159 404 A CA 1.695 53.528 52.037 -0.340 0.000 0.656 404 A CB -0.616 18.181 19.000 -0.339 0.000 0.800 404 A HN 0.680 nan 8.150 nan 0.000 0.453 405 S N -2.098 113.526 115.700 -0.127 0.000 2.556 405 S HA 0.112 4.582 4.470 -0.000 0.000 0.216 405 S C 1.433 175.991 174.600 -0.070 0.000 0.970 405 S CA 0.168 58.322 58.200 -0.077 0.000 0.912 405 S CB 0.168 63.336 63.200 -0.054 0.000 0.790 405 S HN 0.516 nan 8.310 nan 0.000 0.504 406 Q N 0.460 120.206 119.800 -0.089 0.000 2.581 406 Q HA 0.339 4.679 4.340 -0.000 0.000 0.222 406 Q C 0.710 176.667 176.000 -0.072 0.000 0.904 406 Q CA 0.399 56.160 55.803 -0.071 0.000 0.923 406 Q CB -0.385 28.311 28.738 -0.071 0.000 1.117 406 Q HN 0.500 nan 8.270 nan 0.000 0.618 407 C N 2.891 122.133 119.300 -0.096 0.000 2.534 407 C HA 0.400 4.860 4.460 -0.000 0.000 0.385 407 C C 1.270 176.217 174.990 -0.072 0.000 1.264 407 C CA -0.654 58.313 59.018 -0.084 0.000 2.342 407 C CB 0.511 28.188 27.740 -0.105 0.000 2.564 407 C HN 0.503 nan 8.230 nan 0.000 0.603 408 T N -0.037 114.487 114.554 -0.050 0.000 2.860 408 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 408 T C 1.127 175.808 174.700 -0.032 0.000 1.045 408 T CA 0.059 62.138 62.100 -0.036 0.000 1.071 408 T CB 0.771 69.625 68.868 -0.024 0.000 0.985 408 T HN 0.859 nan 8.240 nan 0.000 0.537 409 A N 1.160 123.968 122.820 -0.020 0.000 2.032 409 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 409 A C 2.403 179.991 177.584 0.006 0.000 1.165 409 A CA 1.792 53.826 52.037 -0.005 0.000 0.645 409 A CB -0.811 18.191 19.000 0.004 0.000 0.807 409 A HN 0.936 nan 8.150 nan 0.000 0.453 410 Q N -1.357 118.443 119.800 0.000 0.000 2.226 410 Q HA -0.046 4.293 4.340 -0.000 0.000 0.199 410 Q C 1.897 177.898 176.000 0.000 0.000 0.945 410 Q CA 0.820 56.626 55.803 0.005 0.000 0.861 410 Q CB -0.092 28.647 28.738 0.002 0.000 0.953 410 Q HN 0.758 nan 8.270 nan 0.000 0.490 411 E N 1.112 121.305 120.200 -0.013 0.000 2.097 411 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 411 E C 2.054 178.643 176.600 -0.018 0.000 1.000 411 E CA 0.994 57.382 56.400 -0.020 0.000 0.804 411 E CB -0.104 29.576 29.700 -0.033 0.000 0.740 411 E HN 0.279 nan 8.360 nan 0.000 0.454 412 L N 0.338 121.550 121.223 -0.019 0.000 1.970 412 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 412 L C 2.513 179.425 176.870 0.071 0.000 1.071 412 L CA 0.963 55.809 54.840 0.009 0.000 0.751 412 L CB -0.611 41.440 42.059 -0.013 0.000 0.889 412 L HN 0.067 nan 8.230 nan 0.000 0.432 413 V N -0.467 119.486 119.914 0.066 0.000 2.546 413 V HA -0.347 3.773 4.120 -0.000 0.000 0.254 413 V C 2.439 178.551 176.094 0.029 0.000 1.076 413 V CA 1.832 64.172 62.300 0.066 0.000 1.087 413 V CB -0.537 31.319 31.823 0.055 0.000 0.674 413 V HN 0.406 nan 8.190 nan 0.000 0.470 414 M N -0.547 119.058 119.600 0.009 0.000 2.081 414 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 414 M C 2.400 178.675 176.300 -0.042 0.000 1.075 414 M CA 2.171 57.463 55.300 -0.013 0.000 1.133 414 M CB -0.709 31.882 32.600 -0.015 0.000 1.330 414 M HN 0.343 nan 8.290 nan 0.000 0.414 415 T N 1.421 115.949 114.554 -0.043 0.000 2.684 415 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 415 T C 1.707 176.305 174.700 -0.170 0.000 1.036 415 T CA 1.321 63.373 62.100 -0.081 0.000 1.148 415 T CB -0.433 68.410 68.868 -0.042 0.000 0.863 415 T HN 0.181 nan 8.240 nan 0.000 0.436 416 L N 2.218 123.367 121.223 -0.124 0.000 1.990 416 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 416 L C 2.280 178.946 176.870 -0.340 0.000 1.072 416 L CA 1.751 56.420 54.840 -0.284 0.000 0.755 416 L CB -0.718 41.334 42.059 -0.013 0.000 0.889 416 L HN 0.233 nan 8.230 nan 0.000 0.432 417 N N -0.648 117.993 118.700 -0.099 0.000 2.244 417 N HA -0.233 4.507 4.740 -0.000 0.000 0.183 417 N C 1.870 177.321 175.510 -0.099 0.000 1.016 417 N CA 1.352 54.386 53.050 -0.026 0.000 0.866 417 N CB 0.077 38.570 38.487 0.010 0.000 0.980 417 N HN 0.466 nan 8.380 nan 0.000 0.430 418 E N 0.733 120.847 120.200 -0.143 0.000 2.047 418 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 418 E C 2.026 178.493 176.600 -0.222 0.000 0.987 418 E CA 0.670 56.988 56.400 -0.136 0.000 0.799 418 E CB -0.567 29.068 29.700 -0.108 0.000 0.752 418 E HN 0.305 nan 8.360 nan 0.000 0.449 419 L N -0.252 120.720 121.223 -0.418 0.000 1.948 419 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 419 L C 2.090 178.457 176.870 -0.839 0.000 1.074 419 L CA 1.902 56.343 54.840 -0.664 0.000 0.753 419 L CB -0.980 40.474 42.059 -1.008 0.000 0.888 419 L HN 0.167 nan 8.230 nan 0.000 0.432 420 F N 0.376 119.845 119.950 -0.801 0.000 2.236 420 F HA -0.222 4.305 4.527 -0.000 0.000 0.302 420 F C 2.502 178.100 175.800 -0.335 0.000 1.073 420 F CA 0.904 58.422 58.000 -0.804 0.000 1.336 420 F CB -1.857 36.822 39.000 -0.536 0.000 1.040 420 F HN 0.257 nan 8.300 nan 0.000 0.507 421 A N 0.295 123.082 122.820 -0.055 0.000 1.873 421 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 421 A C 2.325 179.942 177.584 0.054 0.000 1.193 421 A CA 2.176 54.219 52.037 0.011 0.000 0.629 421 A CB -0.821 18.172 19.000 -0.012 0.000 0.826 421 A HN 0.278 nan 8.150 nan 0.000 0.447 422 R N -1.372 119.168 120.500 0.065 0.000 2.096 422 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 422 R C 1.684 178.129 176.300 0.242 0.000 1.127 422 R CA 1.585 57.769 56.100 0.139 0.000 0.968 422 R CB -0.680 29.714 30.300 0.157 0.000 0.861 422 R HN 0.443 nan 8.270 nan 0.000 0.440 423 F N 0.991 120.885 119.950 -0.092 0.000 2.069 423 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 423 F C 2.061 177.859 175.800 -0.003 0.000 1.113 423 F CA 1.617 59.546 58.000 -0.118 0.000 1.214 423 F CB -0.989 37.739 39.000 -0.454 0.000 0.978 423 F HN 0.083 nan 8.300 nan 0.000 0.474 424 D N 0.030 120.566 120.400 0.226 0.000 2.190 424 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 424 D C 2.167 178.538 176.300 0.118 0.000 0.992 424 D CA 1.216 55.336 54.000 0.199 0.000 0.854 424 D CB -0.180 40.708 40.800 0.147 0.000 0.936 424 D HN 0.273 nan 8.370 nan 0.000 0.462 425 K N -0.281 120.174 120.400 0.093 0.000 2.044 425 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 425 K C 2.290 178.906 176.600 0.026 0.000 1.049 425 K CA 0.362 56.679 56.287 0.049 0.000 0.945 425 K CB -0.045 32.480 32.500 0.042 0.000 0.724 425 K HN 0.112 nan 8.250 nan 0.000 0.440 426 L N 0.787 122.026 121.223 0.028 0.000 2.083 426 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 426 L C 2.581 179.434 176.870 -0.029 0.000 1.083 426 L CA 1.111 55.940 54.840 -0.020 0.000 0.752 426 L CB -0.616 41.407 42.059 -0.060 0.000 0.899 426 L HN 0.222 nan 8.230 nan 0.000 0.433 427 A N 0.152 122.984 122.820 0.020 0.000 1.908 427 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 427 A C 2.524 180.100 177.584 -0.014 0.000 1.181 427 A CA 1.856 53.907 52.037 0.023 0.000 0.627 427 A CB -0.726 18.331 19.000 0.095 0.000 0.818 427 A HN 0.409 nan 8.150 nan 0.000 0.445 428 A N -0.320 122.495 122.820 -0.008 0.000 1.969 428 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 428 A C 1.877 179.396 177.584 -0.108 0.000 1.169 428 A CA 1.556 53.579 52.037 -0.023 0.000 0.635 428 A CB -0.430 18.569 19.000 -0.001 0.000 0.810 428 A HN 0.673 nan 8.150 nan 0.000 0.445 429 E N -0.202 119.919 120.200 -0.133 0.000 2.158 429 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 429 E C 0.821 177.182 176.600 -0.398 0.000 0.982 429 E CA 0.699 56.970 56.400 -0.215 0.000 0.823 429 E CB -0.090 29.541 29.700 -0.117 0.000 0.766 429 E HN 0.504 nan 8.360 nan 0.000 0.468 430 N N 0.434 118.969 118.700 -0.275 0.000 2.322 430 N HA -0.022 4.718 4.740 -0.000 0.000 0.194 430 N C -0.606 174.808 175.510 -0.160 0.000 1.126 430 N CA 0.299 53.215 53.050 -0.224 0.000 0.845 430 N CB 0.397 38.836 38.487 -0.081 0.000 0.976 430 N HN 0.206 nan 8.380 nan 0.000 0.475 431 H N -1.572 117.499 119.070 0.000 0.000 2.839 431 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 431 H C -0.230 175.091 175.328 -0.013 0.000 1.224 431 H CA 0.347 56.392 56.048 -0.007 0.000 1.144 431 H CB -2.122 27.637 29.762 -0.005 0.000 1.372 431 H HN 0.225 nan 8.280 nan 0.000 0.408 432 c N 1.287 119.918 118.600 0.051 0.000 2.351 432 c HA 0.590 5.160 4.570 -0.000 0.000 0.326 432 c C 0.422 174.509 174.090 -0.004 0.000 1.272 432 c CA -1.053 55.285 56.329 0.015 0.000 1.650 432 c CB 0.514 43.021 42.510 -0.005 0.000 2.257 432 c HN 0.422 nan 8.230 nan 0.000 0.505 433 L N 6.200 127.406 121.223 -0.028 0.000 2.276 433 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 433 L C 0.454 177.265 176.870 -0.097 0.000 1.061 433 L CA 0.272 55.088 54.840 -0.040 0.000 0.807 433 L CB 0.419 42.466 42.059 -0.019 0.000 1.177 433 L HN 0.638 nan 8.230 nan 0.000 0.429 434 R N 4.872 125.312 120.500 -0.099 0.000 2.442 434 R HA 0.189 4.528 4.340 -0.000 0.000 0.291 434 R C 0.329 176.485 176.300 -0.241 0.000 1.069 434 R CA 0.409 56.380 56.100 -0.216 0.000 1.022 434 R CB 0.366 30.614 30.300 -0.087 0.000 0.976 434 R HN 0.900 nan 8.270 nan 0.000 0.443 435 I N 2.285 122.542 120.570 -0.520 0.000 2.834 435 I HA 0.142 4.311 4.170 -0.000 0.000 0.239 435 I C 0.516 176.285 176.117 -0.580 0.000 1.073 435 I CA 0.415 61.376 61.300 -0.565 0.000 1.459 435 I CB 0.034 37.431 38.000 -1.005 0.000 1.288 435 I HN 0.411 nan 8.210 nan 0.000 0.455 436 K N 0.698 120.543 120.400 -0.924 0.000 2.562 436 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 436 K C -1.749 174.603 176.600 -0.412 0.000 0.938 436 K CA -0.548 55.435 56.287 -0.507 0.000 0.840 436 K CB 2.363 34.685 32.500 -0.297 0.000 1.390 436 K HN 0.022 nan 8.250 nan 0.000 0.428 437 I N 5.118 125.549 120.570 -0.232 0.000 2.312 437 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 437 I C -0.520 175.530 176.117 -0.112 0.000 1.008 437 I CA -0.753 60.403 61.300 -0.239 0.000 1.226 437 I CB 1.018 38.788 38.000 -0.383 0.000 1.371 437 I HN 0.345 nan 8.210 nan 0.000 0.468 438 L N 7.077 128.274 121.223 -0.042 0.000 2.387 438 L HA 0.465 4.805 4.340 -0.000 0.000 0.259 438 L C 1.059 177.934 176.870 0.008 0.000 1.050 438 L CA -0.321 54.526 54.840 0.011 0.000 0.922 438 L CB 0.585 42.677 42.059 0.055 0.000 1.280 438 L HN 0.974 nan 8.230 nan 0.000 0.449 439 G N 2.986 111.792 108.800 0.011 0.000 2.846 439 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.317 439 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.317 439 G C 0.528 175.437 174.900 0.015 0.000 1.210 439 G CA 0.625 45.737 45.100 0.020 0.000 0.972 439 G HN 0.792 nan 8.290 nan 0.000 0.567 440 D N 0.389 120.737 120.400 -0.088 0.000 2.462 440 D HA 0.310 4.950 4.640 -0.000 0.000 0.221 440 D C 0.440 176.793 176.300 0.088 0.000 1.173 440 D CA 0.497 54.405 54.000 -0.153 0.000 0.831 440 D CB -0.369 40.020 40.800 -0.686 0.000 1.001 440 D HN 0.618 nan 8.370 nan 0.000 0.499 441 C N 1.129 120.496 119.300 0.112 0.000 2.329 441 C HA 0.658 5.117 4.460 -0.000 0.000 0.329 441 C C -1.394 173.707 174.990 0.184 0.000 1.275 441 C CA -0.633 58.484 59.018 0.164 0.000 1.726 441 C CB -0.536 27.273 27.740 0.114 0.000 2.291 441 C HN 0.355 nan 8.230 nan 0.000 0.514 442 Y N 6.383 126.753 120.300 0.116 0.000 2.373 442 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 442 Y C -1.060 174.905 175.900 0.109 0.000 0.979 442 Y CA -0.759 57.358 58.100 0.028 0.000 1.080 442 Y CB 1.187 39.728 38.460 0.135 0.000 1.190 442 Y HN 0.761 nan 8.280 nan 0.000 0.446 443 Y N 4.635 124.478 120.300 -0.762 0.000 2.396 443 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 443 Y C -1.174 174.262 175.900 -0.775 0.000 1.034 443 Y CA -2.187 55.433 58.100 -0.801 0.000 1.057 443 Y CB 0.143 37.825 38.460 -1.297 0.000 1.220 443 Y HN 0.805 nan 8.280 nan 0.000 0.440 444 c N 2.885 121.165 118.600 -0.534 0.000 2.529 444 c HA 0.939 5.509 4.570 -0.000 0.000 0.329 444 c C -0.567 173.377 174.090 -0.244 0.000 1.194 444 c CA -1.094 54.988 56.329 -0.413 0.000 1.779 444 c CB 1.196 43.554 42.510 -0.253 0.000 2.322 444 c HN 1.093 nan 8.230 nan 0.000 0.500 445 V N 2.099 121.903 119.914 -0.182 0.000 2.680 445 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 445 V C -0.035 176.021 176.094 -0.063 0.000 1.052 445 V CA 0.254 62.490 62.300 -0.107 0.000 0.908 445 V CB 1.981 33.742 31.823 -0.104 0.000 1.001 445 V HN 1.244 nan 8.190 nan 0.000 0.431 446 S N 3.983 119.662 115.700 -0.035 0.000 2.565 446 S HA 0.728 5.198 4.470 -0.000 0.000 0.290 446 S C 0.758 175.339 174.600 -0.032 0.000 1.150 446 S CA 0.560 58.758 58.200 -0.004 0.000 1.058 446 S CB 1.184 64.410 63.200 0.043 0.000 1.032 446 S HN 2.409 nan 8.310 nan 0.000 0.510 447 G N 2.202 110.971 108.800 -0.051 0.000 2.163 447 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.213 447 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.213 447 G C -0.446 174.346 174.900 -0.180 0.000 0.991 447 G CA 0.024 45.041 45.100 -0.137 0.000 0.653 447 G HN 0.704 nan 8.290 nan 0.000 0.518 448 L N 0.284 121.426 121.223 -0.134 0.000 2.422 448 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 448 L C -0.989 175.825 176.870 -0.094 0.000 0.984 448 L CA -1.967 52.781 54.840 -0.154 0.000 0.819 448 L CB 2.356 44.354 42.059 -0.102 0.000 1.330 448 L HN -0.037 nan 8.230 nan 0.000 0.410 449 P HA -0.034 nan 4.420 nan 0.000 0.216 449 P C 0.218 177.429 177.300 -0.147 0.000 1.156 449 P CA 0.615 63.635 63.100 -0.133 0.000 0.855 449 P CB 0.515 32.163 31.700 -0.087 0.000 0.786 450 E N 1.114 121.254 120.200 -0.099 0.000 2.351 450 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 450 E C -0.093 176.444 176.600 -0.106 0.000 1.031 450 E CA -0.191 56.158 56.400 -0.085 0.000 0.911 450 E CB 0.661 30.321 29.700 -0.066 0.000 0.986 450 E HN 0.123 nan 8.360 nan 0.000 0.446 451 A N 5.350 128.107 122.820 -0.105 0.000 2.565 451 A HA 0.039 4.359 4.320 -0.000 0.000 0.237 451 A C 0.519 178.044 177.584 -0.098 0.000 1.053 451 A CA 0.523 52.489 52.037 -0.119 0.000 0.755 451 A CB 0.238 19.182 19.000 -0.092 0.000 0.980 451 A HN 0.647 nan 8.150 nan 0.000 0.506 452 R N 2.080 122.516 120.500 -0.106 0.000 2.538 452 R HA 0.528 4.868 4.340 -0.000 0.000 0.292 452 R C 0.177 176.499 176.300 0.038 0.000 1.008 452 R CA 0.009 56.082 56.100 -0.044 0.000 0.896 452 R CB 1.494 31.774 30.300 -0.034 0.000 1.187 452 R HN 0.799 nan 8.270 nan 0.000 0.440 453 A N 2.631 125.500 122.820 0.081 0.000 2.259 453 A HA 0.001 4.321 4.320 -0.000 0.000 0.208 453 A C 0.737 178.467 177.584 0.244 0.000 1.201 453 A CA 0.640 52.799 52.037 0.202 0.000 0.824 453 A CB -0.105 18.963 19.000 0.113 0.000 0.838 453 A HN 0.767 nan 8.150 nan 0.000 0.485 454 D N -0.776 119.731 120.400 0.179 0.000 2.395 454 D HA -0.039 4.601 4.640 -0.000 0.000 0.213 454 D C 1.656 178.017 176.300 0.102 0.000 1.110 454 D CA 0.298 54.340 54.000 0.070 0.000 0.835 454 D CB -0.212 40.579 40.800 -0.014 0.000 0.965 454 D HN 0.652 nan 8.370 nan 0.000 0.505 455 H N 0.320 119.389 119.070 -0.001 0.000 2.325 455 H HA -0.184 4.372 4.556 -0.000 0.000 0.293 455 H C 1.690 177.006 175.328 -0.020 0.000 1.106 455 H CA 1.708 57.731 56.048 -0.041 0.000 1.247 455 H CB -1.088 28.593 29.762 -0.136 0.000 1.359 455 H HN 0.120 nan 8.280 nan 0.000 0.488 456 A N 1.847 124.299 122.820 -0.613 0.000 1.892 456 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 456 A C 2.211 179.658 177.584 -0.230 0.000 1.188 456 A CA 2.075 53.875 52.037 -0.395 0.000 0.631 456 A CB -1.034 17.727 19.000 -0.398 0.000 0.822 456 A HN 0.631 nan 8.150 nan 0.000 0.447 457 H N -1.115 117.848 119.070 -0.178 0.000 2.389 457 H HA -0.075 4.480 4.556 -0.000 0.000 0.299 457 H C 2.226 177.509 175.328 -0.075 0.000 1.081 457 H CA 1.168 57.148 56.048 -0.113 0.000 1.345 457 H CB -0.887 28.885 29.762 0.017 0.000 1.393 457 H HN 0.520 nan 8.280 nan 0.000 0.520 458 C N -0.077 119.283 119.300 0.100 0.000 2.393 458 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 458 C C 3.009 178.003 174.990 0.007 0.000 1.215 458 C CA 1.092 60.151 59.018 0.069 0.000 1.743 458 C CB -1.016 26.778 27.740 0.089 0.000 2.044 458 C HN 0.686 nan 8.230 nan 0.000 0.464 459 C N 0.097 119.380 119.300 -0.028 0.000 2.453 459 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 459 C C 2.726 177.671 174.990 -0.075 0.000 1.262 459 C CA 1.108 60.097 59.018 -0.047 0.000 1.718 459 C CB -1.334 26.375 27.740 -0.051 0.000 2.031 459 C HN 0.547 nan 8.230 nan 0.000 0.480 460 V N 1.131 120.956 119.914 -0.147 0.000 2.282 460 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 460 V C 2.586 178.615 176.094 -0.109 0.000 1.057 460 V CA 1.994 64.161 62.300 -0.222 0.000 1.032 460 V CB -0.758 30.727 31.823 -0.563 0.000 0.645 460 V HN 0.516 nan 8.190 nan 0.000 0.447 461 E N -0.609 119.565 120.200 -0.044 0.000 2.085 461 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 461 E C 2.061 178.652 176.600 -0.015 0.000 0.994 461 E CA 1.750 58.166 56.400 0.025 0.000 0.801 461 E CB -0.388 29.346 29.700 0.055 0.000 0.743 461 E HN 0.538 nan 8.360 nan 0.000 0.453 462 M N 0.398 119.976 119.600 -0.037 0.000 2.065 462 M HA -0.095 4.385 4.480 -0.000 0.000 0.259 462 M C 2.189 178.438 176.300 -0.086 0.000 1.071 462 M CA 2.276 57.537 55.300 -0.065 0.000 1.109 462 M CB -1.042 31.529 32.600 -0.049 0.000 1.313 462 M HN 0.105 nan 8.290 nan 0.000 0.408 463 G N 0.052 108.818 108.800 -0.055 0.000 2.475 463 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 463 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 463 G C 1.406 176.287 174.900 -0.033 0.000 1.125 463 G CA 1.344 46.421 45.100 -0.038 0.000 0.755 463 G HN 0.426 nan 8.290 nan 0.000 0.565 464 M N 1.096 120.685 119.600 -0.017 0.000 2.084 464 M HA -0.041 4.439 4.480 -0.000 0.000 0.259 464 M C 2.106 178.396 176.300 -0.017 0.000 1.072 464 M CA 1.315 56.621 55.300 0.010 0.000 1.107 464 M CB -1.202 31.428 32.600 0.050 0.000 1.299 464 M HN 0.144 nan 8.290 nan 0.000 0.413 465 D N -0.280 120.095 120.400 -0.043 0.000 2.178 465 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 465 D C 2.112 178.337 176.300 -0.125 0.000 0.974 465 D CA 0.907 54.868 54.000 -0.064 0.000 0.841 465 D CB -0.115 40.645 40.800 -0.066 0.000 0.953 465 D HN 0.375 nan 8.370 nan 0.000 0.478 466 M N 0.414 119.885 119.600 -0.215 0.000 2.106 466 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 466 M C 2.288 178.491 176.300 -0.162 0.000 1.068 466 M CA 1.235 56.288 55.300 -0.411 0.000 1.100 466 M CB -0.230 32.101 32.600 -0.448 0.000 1.351 466 M HN 0.014 nan 8.290 nan 0.000 0.404 467 I N -0.127 120.410 120.570 -0.055 0.000 2.091 467 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 467 I C 2.125 178.264 176.117 0.037 0.000 1.061 467 I CA 1.620 62.931 61.300 0.019 0.000 1.317 467 I CB -0.652 37.362 38.000 0.024 0.000 1.031 467 I HN 0.333 nan 8.210 nan 0.000 0.401 468 E N 0.540 120.752 120.200 0.020 0.000 2.455 468 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 468 E C 2.044 178.671 176.600 0.046 0.000 1.045 468 E CA 0.804 57.221 56.400 0.029 0.000 0.872 468 E CB -0.028 29.682 29.700 0.017 0.000 0.792 468 E HN 0.526 nan 8.360 nan 0.000 0.542 469 A N 0.680 123.543 122.820 0.071 0.000 2.021 469 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 469 A C 1.966 179.647 177.584 0.161 0.000 1.163 469 A CA 0.309 52.434 52.037 0.147 0.000 0.676 469 A CB 0.005 19.169 19.000 0.273 0.000 0.818 469 A HN 0.289 nan 8.150 nan 0.000 0.453 470 I N -0.001 120.661 120.570 0.154 0.000 3.860 470 I HA -0.049 4.121 4.170 -0.000 0.000 0.319 470 I C 2.123 178.277 176.117 0.061 0.000 1.279 470 I CA 1.090 62.454 61.300 0.106 0.000 1.220 470 I CB 0.136 38.223 38.000 0.145 0.000 1.027 470 I HN 0.414 nan 8.210 nan 0.000 0.428 471 S N 0.806 116.538 115.700 0.055 0.000 2.395 471 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 471 S C 1.775 176.389 174.600 0.024 0.000 1.027 471 S CA 0.453 58.675 58.200 0.037 0.000 0.965 471 S CB -0.632 62.588 63.200 0.033 0.000 0.812 471 S HN 0.480 nan 8.310 nan 0.000 0.482 472 L N 1.641 122.877 121.223 0.023 0.000 2.633 472 L HA 0.061 4.401 4.340 -0.000 0.000 0.235 472 L C 1.895 178.766 176.870 0.001 0.000 1.163 472 L CA 0.229 55.076 54.840 0.011 0.000 0.859 472 L CB -0.611 41.454 42.059 0.010 0.000 0.973 472 L HN 0.260 nan 8.230 nan 0.000 0.451 473 V N -0.650 119.266 119.914 0.004 0.000 3.129 473 V HA -0.094 4.026 4.120 -0.000 0.000 0.259 473 V C 2.410 178.503 176.094 -0.002 0.000 1.116 473 V CA 1.071 63.368 62.300 -0.005 0.000 1.127 473 V CB -0.442 31.382 31.823 0.001 0.000 0.742 473 V HN 0.431 nan 8.190 nan 0.000 0.474 474 R N 0.079 120.583 120.500 0.005 0.000 2.127 474 R HA -0.039 4.301 4.340 -0.000 0.000 0.217 474 R C 2.242 178.542 176.300 -0.001 0.000 1.074 474 R CA 1.034 57.137 56.100 0.004 0.000 0.991 474 R CB -0.071 30.235 30.300 0.010 0.000 0.895 474 R HN 0.610 nan 8.270 nan 0.000 0.450 475 E N 0.559 120.759 120.200 -0.001 0.000 2.051 475 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 475 E C 1.745 178.341 176.600 -0.007 0.000 0.991 475 E CA 1.408 57.806 56.400 -0.003 0.000 0.799 475 E CB 0.009 29.708 29.700 -0.001 0.000 0.748 475 E HN 0.296 nan 8.360 nan 0.000 0.449 476 M N -0.408 119.186 119.600 -0.011 0.000 2.414 476 M HA 0.129 4.609 4.480 -0.000 0.000 0.251 476 M C 0.970 177.258 176.300 -0.020 0.000 1.116 476 M CA 0.318 55.609 55.300 -0.015 0.000 1.056 476 M CB 1.152 33.742 32.600 -0.016 0.000 1.388 476 M HN -0.021 nan 8.290 nan 0.000 0.487 477 T N -1.070 113.471 114.554 -0.021 0.000 2.612 477 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 477 T C -0.466 174.217 174.700 -0.028 0.000 1.148 477 T CA -0.127 61.955 62.100 -0.030 0.000 1.077 477 T CB 0.688 69.532 68.868 -0.039 0.000 1.591 477 T HN 0.285 nan 8.240 nan 0.000 0.479 478 G N 1.064 109.838 108.800 -0.042 0.000 2.382 478 G HA2 0.253 4.213 3.960 -0.000 0.000 0.239 478 G HA3 0.253 4.213 3.960 -0.000 0.000 0.239 478 G C 0.150 175.041 174.900 -0.016 0.000 0.948 478 G CA 0.367 45.443 45.100 -0.039 0.000 0.908 478 G HN 0.749 nan 8.290 nan 0.000 0.415 479 V N 3.555 123.462 119.914 -0.011 0.000 3.369 479 V HA 0.339 4.459 4.120 -0.000 0.000 0.309 479 V C 1.234 177.335 176.094 0.010 0.000 1.069 479 V CA -0.347 61.953 62.300 0.001 0.000 1.042 479 V CB 1.284 33.106 31.823 -0.001 0.000 1.192 479 V HN 0.961 nan 8.190 nan 0.000 0.447 480 N N -1.070 117.640 118.700 0.017 0.000 2.753 480 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 480 N C -0.083 175.451 175.510 0.040 0.000 1.097 480 N CA 1.096 54.162 53.050 0.025 0.000 0.786 480 N CB -1.186 37.314 38.487 0.021 0.000 1.137 480 N HN 0.814 nan 8.380 nan 0.000 0.566 481 V N -1.152 118.788 119.914 0.043 0.000 2.372 481 V HA 0.573 4.693 4.120 -0.000 0.000 0.261 481 V C 0.453 176.587 176.094 0.067 0.000 1.055 481 V CA -0.552 61.787 62.300 0.065 0.000 0.930 481 V CB 1.275 33.137 31.823 0.064 0.000 1.031 481 V HN 0.081 nan 8.190 nan 0.000 0.479 482 N N 4.408 123.154 118.700 0.077 0.000 2.571 482 N HA 0.616 5.356 4.740 -0.000 0.000 0.273 482 N C -1.044 174.525 175.510 0.098 0.000 1.340 482 N CA -0.788 52.309 53.050 0.079 0.000 0.789 482 N CB 2.076 40.600 38.487 0.062 0.000 1.514 482 N HN 0.479 nan 8.380 nan 0.000 0.499 483 M N 0.889 120.553 119.600 0.106 0.000 2.423 483 M HA 0.380 4.860 4.480 -0.000 0.000 0.335 483 M C 0.018 176.382 176.300 0.108 0.000 1.177 483 M CA -0.275 55.103 55.300 0.131 0.000 1.038 483 M CB 0.778 33.475 32.600 0.162 0.000 1.641 483 M HN 0.222 nan 8.290 nan 0.000 0.455 484 R N 1.327 121.899 120.500 0.120 0.000 2.332 484 R HA 0.485 4.825 4.340 -0.000 0.000 0.306 484 R C -0.966 175.415 176.300 0.135 0.000 1.117 484 R CA -0.349 55.815 56.100 0.106 0.000 1.108 484 R CB 0.677 31.031 30.300 0.090 0.000 1.126 484 R HN 0.446 nan 8.270 nan 0.000 0.548 485 V N 1.661 121.652 119.914 0.129 0.000 2.637 485 V HA 0.365 4.485 4.120 -0.000 0.000 0.296 485 V C 0.936 177.132 176.094 0.170 0.000 1.046 485 V CA -0.293 62.092 62.300 0.140 0.000 1.066 485 V CB 1.458 33.341 31.823 0.099 0.000 0.968 485 V HN 0.826 nan 8.190 nan 0.000 0.483 486 G N 5.409 114.318 108.800 0.181 0.000 3.003 486 G HA2 0.652 4.612 3.960 -0.000 0.000 0.293 486 G HA3 0.652 4.612 3.960 -0.000 0.000 0.293 486 G C -0.856 174.136 174.900 0.154 0.000 1.553 486 G CA -0.406 44.791 45.100 0.162 0.000 1.078 486 G HN 0.586 nan 8.290 nan 0.000 0.550 487 I N 1.558 122.189 120.570 0.103 0.000 2.412 487 I HA 0.541 4.710 4.170 -0.000 0.000 0.296 487 I C -0.067 176.127 176.117 0.128 0.000 0.987 487 I CA -0.958 60.401 61.300 0.098 0.000 1.180 487 I CB 2.143 40.161 38.000 0.031 0.000 1.340 487 I HN 0.550 nan 8.210 nan 0.000 0.455 488 H N 3.336 122.422 119.070 0.027 0.000 3.008 488 H HA 0.624 5.180 4.556 -0.000 0.000 0.354 488 H C -1.510 173.846 175.328 0.047 0.000 1.252 488 H CA -0.488 55.577 56.048 0.028 0.000 1.117 488 H CB 2.101 31.875 29.762 0.019 0.000 1.857 488 H HN 0.547 nan 8.280 nan 0.000 0.547 489 S N 0.463 115.669 115.700 -0.823 0.000 2.634 489 S HA 0.896 5.366 4.470 -0.000 0.000 0.296 489 S C -0.405 173.850 174.600 -0.574 0.000 1.104 489 S CA -0.073 57.834 58.200 -0.489 0.000 0.920 489 S CB 1.828 64.929 63.200 -0.164 0.000 1.111 489 S HN 1.163 nan 8.310 nan 0.000 0.493 490 G N 1.072 109.735 108.800 -0.227 0.000 2.362 490 G HA2 0.277 4.237 3.960 -0.000 0.000 0.288 490 G HA3 0.277 4.237 3.960 -0.000 0.000 0.288 490 G C -1.478 173.385 174.900 -0.062 0.000 1.305 490 G CA -1.034 44.023 45.100 -0.072 0.000 0.910 490 G HN 0.863 nan 8.290 nan 0.000 0.518 491 R N -1.220 119.266 120.500 -0.023 0.000 2.560 491 R HA 0.804 5.144 4.340 -0.000 0.000 0.270 491 R C 0.245 176.503 176.300 -0.071 0.000 1.074 491 R CA -0.061 56.004 56.100 -0.059 0.000 1.140 491 R CB 1.447 31.704 30.300 -0.072 0.000 1.073 491 R HN 1.690 nan 8.270 nan 0.000 0.527 492 V N -2.720 117.127 119.914 -0.112 0.000 3.202 492 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 492 V C -1.240 174.748 176.094 -0.177 0.000 1.283 492 V CA -1.108 61.140 62.300 -0.088 0.000 1.065 492 V CB 2.307 34.125 31.823 -0.009 0.000 1.079 492 V HN 0.879 nan 8.190 nan 0.000 0.448 493 H N 1.208 120.356 119.070 0.129 0.000 2.860 493 H HA 0.615 5.171 4.556 -0.000 0.000 0.312 493 H C -0.294 175.170 175.328 0.226 0.000 0.995 493 H CA -0.007 56.146 56.048 0.175 0.000 1.311 493 H CB 1.322 31.220 29.762 0.226 0.000 1.478 493 H HN 1.240 nan 8.280 nan 0.000 0.508 494 C N 1.618 121.085 119.300 0.278 0.000 2.358 494 C HA 1.023 5.483 4.460 -0.000 0.000 0.354 494 C C 1.008 176.155 174.990 0.262 0.000 1.183 494 C CA 0.203 59.259 59.018 0.064 0.000 2.150 494 C CB 0.761 28.527 27.740 0.043 0.000 2.361 494 C HN 0.985 nan 8.230 nan 0.000 0.535 495 G N 0.457 109.357 108.800 0.167 0.000 2.403 495 G HA2 0.548 4.508 3.960 -0.000 0.000 0.223 495 G HA3 0.548 4.508 3.960 -0.000 0.000 0.223 495 G C -1.008 174.084 174.900 0.319 0.000 1.287 495 G CA 0.454 45.765 45.100 0.351 0.000 0.982 495 G HN 2.320 nan 8.290 nan 0.000 0.471 496 V N -2.285 117.693 119.914 0.107 0.000 3.012 496 V HA 0.875 4.995 4.120 -0.000 0.000 0.307 496 V C -0.603 175.310 176.094 -0.301 0.000 1.166 496 V CA -1.076 61.164 62.300 -0.100 0.000 0.974 496 V CB 1.754 33.232 31.823 -0.575 0.000 1.040 496 V HN 0.982 nan 8.190 nan 0.000 0.428 497 L N 2.438 123.553 121.223 -0.180 0.000 2.304 497 L HA 0.959 5.299 4.340 -0.000 0.000 0.268 497 L C 1.177 178.021 176.870 -0.044 0.000 1.010 497 L CA 0.899 55.634 54.840 -0.174 0.000 0.813 497 L CB 1.403 43.367 42.059 -0.158 0.000 1.315 497 L HN 1.452 nan 8.230 nan 0.000 0.445 498 G N 1.010 109.846 108.800 0.060 0.000 2.692 498 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 498 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 498 G C -0.230 174.913 174.900 0.405 0.000 1.340 498 G CA 0.353 45.572 45.100 0.199 0.000 0.896 498 G HN 0.796 nan 8.290 nan 0.000 0.570 499 L N -3.440 118.038 121.223 0.424 0.000 3.439 499 L HA 0.720 5.060 4.340 -0.000 0.000 0.313 499 L C 0.363 177.309 176.870 0.127 0.000 1.292 499 L CA -0.316 54.804 54.840 0.467 0.000 1.020 499 L CB 0.544 42.742 42.059 0.232 0.000 1.424 499 L HN 0.450 nan 8.230 nan 0.000 0.612 500 R N 1.262 121.870 120.500 0.179 0.000 2.574 500 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 500 R C -0.491 175.871 176.300 0.104 0.000 1.004 500 R CA -0.618 55.504 56.100 0.036 0.000 0.895 500 R CB 1.816 32.145 30.300 0.049 0.000 1.191 500 R HN 0.178 nan 8.270 nan 0.000 0.444 501 K N 1.982 122.384 120.400 0.003 0.000 3.689 501 K HA -0.189 4.131 4.320 -0.000 0.000 0.276 501 K C -0.509 176.225 176.600 0.224 0.000 0.932 501 K CA 0.633 56.960 56.287 0.067 0.000 0.758 501 K CB -0.441 32.100 32.500 0.068 0.000 1.500 501 K HN 0.401 nan 8.250 nan 0.000 0.448 502 W N 1.432 122.742 121.300 0.017 0.000 2.293 502 W HA -0.005 4.655 4.660 -0.000 0.000 0.342 502 W C 0.973 177.533 176.519 0.069 0.000 1.274 502 W CA 0.198 57.568 57.345 0.042 0.000 1.290 502 W CB 0.123 29.588 29.460 0.008 0.000 1.176 502 W HN 0.239 nan 8.180 nan 0.000 0.570 503 Q N 3.442 123.419 119.800 0.294 0.000 2.414 503 Q HA 0.079 4.418 4.340 -0.000 0.000 0.256 503 Q C -0.885 175.222 176.000 0.178 0.000 0.974 503 Q CA -1.098 54.824 55.803 0.199 0.000 0.723 503 Q CB 1.435 30.255 28.738 0.136 0.000 1.281 503 Q HN 0.242 nan 8.270 nan 0.000 0.470 504 F N 3.049 123.011 119.950 0.020 0.000 2.477 504 F HA -0.075 4.451 4.527 -0.000 0.000 0.392 504 F C -0.004 175.707 175.800 -0.148 0.000 1.028 504 F CA 0.823 58.802 58.000 -0.035 0.000 1.069 504 F CB 0.032 38.999 39.000 -0.055 0.000 0.970 504 F HN 0.479 nan 8.300 nan 0.000 0.540 505 D N 3.426 123.449 120.400 -0.628 0.000 2.566 505 D HA 0.667 5.307 4.640 -0.000 0.000 0.254 505 D C -1.307 174.131 176.300 -1.437 0.000 1.090 505 D CA -0.362 53.089 54.000 -0.915 0.000 1.034 505 D CB 2.098 42.456 40.800 -0.736 0.000 1.434 505 D HN 0.282 nan 8.370 nan 0.000 0.509 506 V N -2.069 117.068 119.914 -1.295 0.000 2.960 506 V HA 0.786 4.906 4.120 -0.000 0.000 0.315 506 V C -1.250 174.229 176.094 -1.026 0.000 1.087 506 V CA -0.719 61.026 62.300 -0.926 0.000 0.982 506 V CB 2.237 33.821 31.823 -0.399 0.000 1.039 506 V HN 0.518 nan 8.190 nan 0.000 0.437 507 W N 1.604 122.930 121.300 0.044 0.000 2.968 507 W HA 0.750 5.410 4.660 0.000 0.000 0.337 507 W C -0.305 176.287 176.519 0.122 0.000 1.060 507 W CA -0.196 57.193 57.345 0.074 0.000 1.240 507 W CB 1.888 31.382 29.460 0.056 0.000 1.370 507 W HN 1.022 nan 8.180 nan 0.000 0.459 508 S N 1.732 117.583 115.700 0.252 0.000 2.678 508 S HA 0.068 4.538 4.470 -0.000 0.000 0.290 508 S C 0.330 175.012 174.600 0.136 0.000 1.047 508 S CA -0.545 57.770 58.200 0.191 0.000 0.851 508 S CB 0.445 63.717 63.200 0.120 0.000 1.058 508 S HN 0.432 nan 8.310 nan 0.000 0.451 509 N N 2.219 120.999 118.700 0.133 0.000 2.205 509 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 509 N C 0.905 176.476 175.510 0.102 0.000 1.015 509 N CA 1.557 54.676 53.050 0.116 0.000 0.862 509 N CB -0.350 38.216 38.487 0.132 0.000 0.986 509 N HN 0.644 nan 8.380 nan 0.000 0.429 510 D N 0.625 121.114 120.400 0.149 0.000 2.144 510 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 510 D C 2.034 178.473 176.300 0.231 0.000 0.984 510 D CA 0.655 54.813 54.000 0.262 0.000 0.834 510 D CB 0.048 40.984 40.800 0.226 0.000 0.955 510 D HN 0.088 nan 8.370 nan 0.000 0.465 511 V N 1.134 121.125 119.914 0.128 0.000 2.358 511 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 511 V C 2.556 178.616 176.094 -0.057 0.000 1.047 511 V CA 1.674 64.039 62.300 0.109 0.000 1.035 511 V CB -0.960 30.912 31.823 0.081 0.000 0.658 511 V HN 0.158 nan 8.190 nan 0.000 0.452 512 T N 0.844 115.341 114.554 -0.095 0.000 2.759 512 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 512 T C 1.889 176.380 174.700 -0.348 0.000 1.042 512 T CA 1.700 63.655 62.100 -0.241 0.000 1.140 512 T CB -0.333 68.464 68.868 -0.118 0.000 0.864 512 T HN 0.273 nan 8.240 nan 0.000 0.455 513 L N 1.560 122.639 121.223 -0.240 0.000 2.056 513 L HA 0.169 4.508 4.340 -0.000 0.000 0.207 513 L C 2.615 179.307 176.870 -0.296 0.000 1.078 513 L CA 1.792 56.446 54.840 -0.310 0.000 0.749 513 L CB -1.297 40.536 42.059 -0.377 0.000 0.901 513 L HN 0.215 nan 8.230 nan 0.000 0.433 514 A N -0.410 122.309 122.820 -0.168 0.000 1.908 514 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 514 A C 2.245 179.562 177.584 -0.446 0.000 1.181 514 A CA 2.012 54.004 52.037 -0.074 0.000 0.627 514 A CB -1.136 18.021 19.000 0.262 0.000 0.818 514 A HN 0.732 nan 8.150 nan 0.000 0.445 515 N N -1.375 116.712 118.700 -1.022 0.000 2.007 515 N HA -0.277 4.463 4.740 -0.000 0.000 0.197 515 N C 1.831 176.894 175.510 -0.744 0.000 1.050 515 N CA 1.592 53.787 53.050 -1.426 0.000 0.856 515 N CB -0.378 37.315 38.487 -1.323 0.000 1.050 515 N HN 0.634 nan 8.380 nan 0.000 0.423 516 H N -0.075 118.654 119.070 -0.568 0.000 2.387 516 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 516 H C 2.240 177.442 175.328 -0.209 0.000 1.099 516 H CA 1.252 57.061 56.048 -0.398 0.000 1.315 516 H CB -0.109 29.312 29.762 -0.568 0.000 1.380 516 H HN 0.399 nan 8.280 nan 0.000 0.513 517 M N 0.544 120.080 119.600 -0.107 0.000 2.080 517 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 517 M C 2.331 178.719 176.300 0.146 0.000 1.068 517 M CA 1.199 56.473 55.300 -0.042 0.000 1.109 517 M CB -0.882 31.609 32.600 -0.181 0.000 1.342 517 M HN 0.293 nan 8.290 nan 0.000 0.405 518 E N 0.456 120.668 120.200 0.020 0.000 2.085 518 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 518 E C 1.876 178.506 176.600 0.051 0.000 0.994 518 E CA 1.748 58.192 56.400 0.073 0.000 0.801 518 E CB -0.041 29.692 29.700 0.055 0.000 0.743 518 E HN 0.407 nan 8.360 nan 0.000 0.453 519 A N 0.720 123.523 122.820 -0.028 0.000 1.883 519 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 519 A C 2.201 179.810 177.584 0.041 0.000 1.186 519 A CA 1.759 53.786 52.037 -0.017 0.000 0.624 519 A CB -0.945 18.014 19.000 -0.068 0.000 0.822 519 A HN 0.351 nan 8.150 nan 0.000 0.444 520 G N -0.378 108.478 108.800 0.093 0.000 3.639 520 G HA2 0.456 4.416 3.960 -0.000 0.000 0.279 520 G HA3 0.456 4.416 3.960 -0.000 0.000 0.279 520 G C 0.469 175.370 174.900 0.003 0.000 1.312 520 G CA 0.442 45.594 45.100 0.088 0.000 1.355 520 G HN 0.704 nan 8.290 nan 0.000 0.595 521 G N -0.123 108.679 108.800 0.003 0.000 2.642 521 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 521 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 521 G C -0.516 174.314 174.900 -0.116 0.000 1.345 521 G CA -0.820 44.207 45.100 -0.122 0.000 1.043 521 G HN 0.258 nan 8.290 nan 0.000 0.528 522 K N -0.496 119.851 120.400 -0.088 0.000 2.375 522 K HA 0.593 4.913 4.320 -0.000 0.000 0.249 522 K C -0.153 176.448 176.600 0.003 0.000 0.942 522 K CA -0.639 55.620 56.287 -0.046 0.000 0.806 522 K CB 2.419 34.882 32.500 -0.061 0.000 1.227 522 K HN 0.637 nan 8.250 nan 0.000 0.430 523 A N 0.741 123.569 122.820 0.014 0.000 2.561 523 A HA 0.323 4.643 4.320 -0.000 0.000 0.234 523 A C 1.180 178.785 177.584 0.034 0.000 1.055 523 A CA 1.065 53.120 52.037 0.031 0.000 0.756 523 A CB -0.761 18.257 19.000 0.029 0.000 0.986 523 A HN 0.977 nan 8.150 nan 0.000 0.505 524 G N 1.316 110.143 108.800 0.045 0.000 2.309 524 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.286 524 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.286 524 G C 0.365 175.291 174.900 0.043 0.000 1.002 524 G CA 1.044 46.170 45.100 0.044 0.000 0.786 524 G HN 0.844 nan 8.290 nan 0.000 0.511 525 R N -1.422 119.105 120.500 0.045 0.000 2.888 525 R HA 0.724 5.064 4.340 -0.000 0.000 0.266 525 R C -0.611 175.730 176.300 0.068 0.000 1.020 525 R CA -1.226 54.903 56.100 0.050 0.000 0.963 525 R CB 1.022 31.342 30.300 0.034 0.000 1.197 525 R HN 0.086 nan 8.270 nan 0.000 0.481 526 I N 0.921 121.540 120.570 0.080 0.000 2.354 526 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 526 I C 0.315 176.533 176.117 0.169 0.000 0.989 526 I CA -0.209 61.150 61.300 0.099 0.000 1.188 526 I CB 0.995 39.027 38.000 0.053 0.000 1.342 526 I HN 0.321 nan 8.210 nan 0.000 0.457 527 H N 7.264 126.369 119.070 0.059 0.000 2.623 527 H HA 0.498 5.053 4.556 -0.000 0.000 0.299 527 H C -0.824 174.557 175.328 0.088 0.000 1.052 527 H CA -0.800 55.292 56.048 0.074 0.000 1.231 527 H CB 0.794 30.593 29.762 0.062 0.000 1.389 527 H HN 0.515 nan 8.280 nan 0.000 0.469 528 I N 2.557 123.206 120.570 0.131 0.000 2.648 528 I HA 0.358 4.527 4.170 -0.000 0.000 0.304 528 I C 0.547 176.717 176.117 0.089 0.000 1.009 528 I CA -0.696 60.636 61.300 0.054 0.000 1.114 528 I CB 1.226 39.245 38.000 0.032 0.000 1.293 528 I HN 0.523 nan 8.210 nan 0.000 0.449 529 T N 1.973 116.590 114.554 0.104 0.000 2.900 529 T HA 0.261 4.611 4.350 -0.000 0.000 0.326 529 T C 1.191 176.044 174.700 0.256 0.000 1.145 529 T CA -0.082 62.126 62.100 0.180 0.000 0.963 529 T CB 0.500 69.508 68.868 0.233 0.000 1.512 529 T HN 0.821 nan 8.240 nan 0.000 0.552 530 K N 0.282 120.844 120.400 0.269 0.000 2.243 530 K HA 0.193 4.513 4.320 -0.000 0.000 0.201 530 K C 2.224 178.871 176.600 0.079 0.000 1.051 530 K CA 1.282 57.695 56.287 0.211 0.000 0.970 530 K CB -1.267 31.380 32.500 0.245 0.000 0.755 530 K HN 0.602 nan 8.250 nan 0.000 0.465 531 A N 1.640 124.551 122.820 0.151 0.000 1.872 531 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 531 A C 2.218 179.881 177.584 0.131 0.000 1.187 531 A CA 1.947 54.057 52.037 0.122 0.000 0.614 531 A CB -1.153 17.959 19.000 0.187 0.000 0.826 531 A HN 0.427 nan 8.150 nan 0.000 0.442 532 T N 0.113 114.733 114.554 0.111 0.000 2.929 532 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 532 T C 1.678 176.346 174.700 -0.053 0.000 1.085 532 T CA 1.383 63.510 62.100 0.045 0.000 1.125 532 T CB -0.219 68.650 68.868 0.001 0.000 0.874 532 T HN 0.271 nan 8.240 nan 0.000 0.494 533 L N 1.654 122.809 121.223 -0.113 0.000 2.179 533 L HA 0.055 4.394 4.340 -0.000 0.000 0.208 533 L C 2.532 179.296 176.870 -0.176 0.000 1.096 533 L CA 1.451 56.153 54.840 -0.231 0.000 0.779 533 L CB -0.666 41.106 42.059 -0.478 0.000 0.922 533 L HN 0.278 nan 8.230 nan 0.000 0.443 534 S N -1.793 113.818 115.700 -0.148 0.000 2.371 534 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 534 S C 1.981 176.491 174.600 -0.151 0.000 1.029 534 S CA 0.890 58.986 58.200 -0.173 0.000 0.978 534 S CB -1.062 61.993 63.200 -0.242 0.000 0.833 534 S HN 0.435 nan 8.310 nan 0.000 0.466 535 Y N 1.051 121.300 120.300 -0.084 0.000 2.574 535 Y HA 0.275 4.825 4.550 -0.000 0.000 0.294 535 Y C 1.868 177.694 175.900 -0.123 0.000 1.142 535 Y CA 0.062 58.106 58.100 -0.093 0.000 1.314 535 Y CB -0.255 38.111 38.460 -0.157 0.000 0.991 535 Y HN 0.307 nan 8.280 nan 0.000 0.555 536 L N 0.332 121.531 121.223 -0.040 0.000 2.591 536 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 536 L C 0.548 177.417 176.870 -0.002 0.000 1.133 536 L CA 0.580 55.307 54.840 -0.188 0.000 0.880 536 L CB -0.558 41.323 42.059 -0.298 0.000 1.033 536 L HN 0.164 nan 8.230 nan 0.000 0.450 537 N N 0.690 119.416 118.700 0.043 0.000 2.696 537 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 537 N C 1.035 176.572 175.510 0.046 0.000 1.090 537 N CA 1.024 54.111 53.050 0.061 0.000 0.716 537 N CB -1.637 36.926 38.487 0.126 0.000 1.020 537 N HN 0.587 nan 8.380 nan 0.000 0.548 538 G N 0.266 109.068 108.800 0.003 0.000 2.390 538 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.299 538 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.299 538 G C 0.521 175.453 174.900 0.053 0.000 1.002 538 G CA 0.653 45.756 45.100 0.005 0.000 0.979 538 G HN 0.541 nan 8.290 nan 0.000 0.513 539 D N -1.516 118.957 120.400 0.122 0.000 2.349 539 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 539 D C 0.387 176.700 176.300 0.022 0.000 1.016 539 D CA 0.709 54.780 54.000 0.119 0.000 0.870 539 D CB 0.316 41.271 40.800 0.259 0.000 0.917 539 D HN 0.519 nan 8.370 nan 0.000 0.524 540 Y N 0.520 120.791 120.300 -0.047 0.000 2.509 540 Y HA 0.332 4.882 4.550 -0.000 0.000 0.341 540 Y C 0.254 176.136 175.900 -0.030 0.000 1.038 540 Y CA -1.256 56.820 58.100 -0.039 0.000 1.089 540 Y CB 1.409 39.831 38.460 -0.064 0.000 1.241 540 Y HN -0.349 nan 8.280 nan 0.000 0.468 541 E N 2.100 122.367 120.200 0.112 0.000 2.167 541 E HA 0.501 4.851 4.350 -0.000 0.000 0.284 541 E C -0.995 175.673 176.600 0.113 0.000 1.016 541 E CA -0.409 56.039 56.400 0.080 0.000 0.817 541 E CB 0.497 30.225 29.700 0.046 0.000 1.080 541 E HN 0.481 nan 8.360 nan 0.000 0.397 542 V N 1.185 121.165 119.914 0.111 0.000 3.229 542 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 542 V C -0.397 175.811 176.094 0.189 0.000 1.206 542 V CA -0.678 61.717 62.300 0.158 0.000 1.051 542 V CB 1.602 33.524 31.823 0.165 0.000 1.183 542 V HN 0.790 nan 8.190 nan 0.000 0.466 543 E N -0.834 119.511 120.200 0.243 0.000 2.437 543 E HA 0.587 4.937 4.350 -0.000 0.000 0.280 543 E C -3.306 173.375 176.600 0.135 0.000 1.044 543 E CA -2.273 54.234 56.400 0.178 0.000 0.826 543 E CB 1.579 31.339 29.700 0.100 0.000 1.358 543 E HN 0.437 nan 8.360 nan 0.000 0.459 544 P HA 0.020 nan 4.420 nan 0.000 0.264 544 P C 0.177 177.429 177.300 -0.080 0.000 1.183 544 P CA 0.777 63.799 63.100 -0.130 0.000 0.763 544 P CB 0.706 32.352 31.700 -0.090 0.000 0.807 545 G N 1.043 109.769 108.800 -0.123 0.000 2.673 545 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 545 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 545 G C 0.138 175.012 174.900 -0.043 0.000 1.128 545 G CA 0.230 45.318 45.100 -0.019 0.000 0.805 545 G HN 0.609 nan 8.290 nan 0.000 0.526 546 C N 0.660 119.927 119.300 -0.054 0.000 4.365 546 C HA -0.180 4.280 4.460 -0.000 0.000 0.299 546 C C 2.395 177.385 174.990 -0.000 0.000 1.409 546 C CA -0.220 58.776 59.018 -0.038 0.000 2.007 546 C CB -2.159 25.555 27.740 -0.044 0.000 1.264 546 C HN 0.611 nan 8.230 nan 0.000 0.777 547 G N 0.666 109.509 108.800 0.072 0.000 2.479 547 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 547 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 547 G C 1.461 176.408 174.900 0.078 0.000 1.115 547 G CA 1.141 46.325 45.100 0.141 0.000 0.757 547 G HN 0.947 nan 8.290 nan 0.000 0.560 548 G N 1.367 110.190 108.800 0.038 0.000 2.421 548 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 548 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 548 G C 1.511 176.421 174.900 0.017 0.000 1.171 548 G CA 1.033 46.146 45.100 0.022 0.000 0.775 548 G HN 0.671 nan 8.290 nan 0.000 0.543 549 E N -0.332 119.871 120.200 0.006 0.000 2.494 549 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 549 E C 2.113 178.716 176.600 0.005 0.000 1.074 549 E CA 0.062 56.463 56.400 0.002 0.000 0.867 549 E CB 0.189 29.884 29.700 -0.008 0.000 0.924 549 E HN 0.309 nan 8.360 nan 0.000 0.502 550 R N 1.088 121.597 120.500 0.016 0.000 2.098 550 R HA 0.209 4.549 4.340 -0.000 0.000 0.203 550 R C 0.095 176.420 176.300 0.042 0.000 1.166 550 R CA 0.753 56.864 56.100 0.017 0.000 1.090 550 R CB 0.251 30.552 30.300 0.002 0.000 0.992 550 R HN 0.150 nan 8.270 nan 0.000 0.477 551 N N -0.550 118.190 118.700 0.067 0.000 2.342 551 N HA 0.275 5.015 4.740 -0.000 0.000 0.293 551 N C -0.196 175.360 175.510 0.077 0.000 1.026 551 N CA 0.192 53.296 53.050 0.090 0.000 0.857 551 N CB 1.891 40.457 38.487 0.131 0.000 1.256 551 N HN 0.249 nan 8.380 nan 0.000 0.484 552 A N 3.040 125.903 122.820 0.072 0.000 2.216 552 A HA -0.128 4.191 4.320 -0.000 0.000 0.214 552 A C 1.223 178.831 177.584 0.041 0.000 1.160 552 A CA 0.784 52.849 52.037 0.047 0.000 0.725 552 A CB -0.522 18.504 19.000 0.043 0.000 0.784 552 A HN 0.863 nan 8.150 nan 0.000 0.472 553 Y N -0.160 120.068 120.300 -0.121 0.000 2.343 553 Y HA 0.164 4.714 4.550 -0.000 0.000 0.294 553 Y C 1.705 177.520 175.900 -0.141 0.000 1.122 553 Y CA 1.020 58.972 58.100 -0.246 0.000 1.173 553 Y CB -0.009 37.955 38.460 -0.827 0.000 1.077 553 Y HN 0.177 nan 8.280 nan 0.000 0.542 554 L N 0.388 121.691 121.223 0.134 0.000 2.362 554 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 554 L C 2.077 178.971 176.870 0.039 0.000 1.134 554 L CA 1.194 56.090 54.840 0.092 0.000 0.807 554 L CB -0.341 41.779 42.059 0.100 0.000 0.927 554 L HN 0.115 nan 8.230 nan 0.000 0.447 555 K N 0.877 121.291 120.400 0.023 0.000 2.063 555 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 555 K C 1.986 178.565 176.600 -0.034 0.000 1.039 555 K CA 1.024 57.309 56.287 -0.003 0.000 0.957 555 K CB -0.089 32.410 32.500 -0.002 0.000 0.764 555 K HN 0.091 nan 8.250 nan 0.000 0.447 556 E N -0.633 119.534 120.200 -0.054 0.000 2.187 556 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 556 E C 0.711 177.175 176.600 -0.226 0.000 1.004 556 E CA 1.506 57.827 56.400 -0.130 0.000 0.813 556 E CB -0.052 29.559 29.700 -0.149 0.000 0.736 556 E HN 0.461 nan 8.360 nan 0.000 0.468 557 H N -0.797 118.106 119.070 -0.280 0.000 2.517 557 H HA 0.282 4.838 4.556 -0.000 0.000 0.282 557 H C -0.299 174.953 175.328 -0.127 0.000 1.023 557 H CA 0.531 56.435 56.048 -0.239 0.000 1.169 557 H CB 0.617 30.175 29.762 -0.340 0.000 1.454 557 H HN -0.053 nan 8.280 nan 0.000 0.556 558 S N 0.680 116.372 115.700 -0.013 0.000 3.572 558 S HA -0.176 4.294 4.470 -0.000 0.000 0.394 558 S C -0.042 174.567 174.600 0.015 0.000 0.923 558 S CA 0.270 58.465 58.200 -0.009 0.000 1.291 558 S CB -1.771 61.416 63.200 -0.023 0.000 0.914 558 S HN 0.379 nan 8.310 nan 0.000 0.545 559 I N 1.352 121.934 120.570 0.020 0.000 2.378 559 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 559 I C 0.537 176.661 176.117 0.012 0.000 0.992 559 I CA -0.504 60.811 61.300 0.025 0.000 1.154 559 I CB 1.459 39.469 38.000 0.018 0.000 1.315 559 I HN 0.239 nan 8.210 nan 0.000 0.448 560 E N 4.962 125.177 120.200 0.025 0.000 2.152 560 E HA 0.279 4.629 4.350 -0.000 0.000 0.285 560 E C -0.366 176.223 176.600 -0.019 0.000 1.043 560 E CA -0.400 55.981 56.400 -0.032 0.000 0.839 560 E CB 1.184 30.888 29.700 0.007 0.000 1.069 560 E HN 0.620 nan 8.360 nan 0.000 0.399 561 T N -0.092 114.383 114.554 -0.132 0.000 2.940 561 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 561 T C -0.473 174.095 174.700 -0.219 0.000 1.033 561 T CA -0.674 61.429 62.100 0.005 0.000 1.033 561 T CB 0.796 69.799 68.868 0.225 0.000 1.079 561 T HN 0.192 nan 8.240 nan 0.000 0.496 562 F N -0.359 119.679 119.950 0.146 0.000 2.764 562 F HA 0.788 5.315 4.527 -0.000 0.000 0.347 562 F C -0.683 175.221 175.800 0.174 0.000 1.151 562 F CA -1.636 56.440 58.000 0.126 0.000 1.021 562 F CB 1.685 40.730 39.000 0.074 0.000 1.438 562 F HN 0.469 nan 8.300 nan 0.000 0.516 563 L N 2.536 123.953 121.223 0.324 0.000 2.476 563 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 563 L C -1.120 175.848 176.870 0.163 0.000 0.965 563 L CA -0.734 54.228 54.840 0.204 0.000 0.845 563 L CB 1.797 43.927 42.059 0.119 0.000 1.259 563 L HN 0.340 nan 8.230 nan 0.000 0.403 564 I N 4.069 124.717 120.570 0.130 0.000 2.742 564 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 564 I C 0.612 176.801 176.117 0.119 0.000 1.186 564 I CA 0.577 61.950 61.300 0.122 0.000 1.417 564 I CB 0.052 38.106 38.000 0.091 0.000 1.377 564 I HN 0.495 nan 8.210 nan 0.000 0.556 565 L N 0.000 121.296 121.223 0.122 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