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 1cjt_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 0.000 176.294 176.300 -0.011 0.000 1.140 377 M CA 0.000 55.311 55.300 0.018 0.000 0.988 377 M CB 0.000 32.623 32.600 0.037 0.000 1.302 378 M N 1.087 120.675 119.600 -0.020 0.000 2.441 378 M HA 0.412 4.892 4.480 -0.000 0.000 0.244 378 M C -0.692 175.485 176.300 -0.205 0.000 1.122 378 M CA 0.692 55.914 55.300 -0.129 0.000 1.041 378 M CB 0.432 32.927 32.600 -0.176 0.000 1.438 378 M HN 0.562 nan 8.290 nan 0.000 0.484 379 F N -0.602 119.307 119.950 -0.068 0.000 2.422 379 F HA 0.326 4.853 4.527 -0.001 0.000 0.333 379 F C 0.600 176.382 175.800 -0.030 0.000 1.095 379 F CA -1.088 56.883 58.000 -0.049 0.000 1.038 379 F CB 0.641 39.625 39.000 -0.026 0.000 1.156 379 F HN -0.055 nan 8.300 nan 0.000 0.483 380 H N 1.611 120.813 119.070 0.220 0.000 2.871 380 H HA 0.036 4.592 4.556 -0.000 0.000 0.355 380 H C 0.109 175.493 175.328 0.094 0.000 1.092 380 H CA 0.123 56.255 56.048 0.140 0.000 1.420 380 H CB 0.605 30.454 29.762 0.144 0.000 1.400 380 H HN 0.418 nan 8.280 nan 0.000 0.604 381 K N 3.492 124.018 120.400 0.210 0.000 2.447 381 K HA 0.066 4.386 4.320 -0.000 0.000 0.281 381 K C -0.543 176.001 176.600 -0.094 0.000 1.031 381 K CA -0.031 56.248 56.287 -0.013 0.000 1.019 381 K CB 0.245 32.683 32.500 -0.104 0.000 0.918 381 K HN 0.459 nan 8.250 nan 0.000 0.476 382 I N 5.355 125.819 120.570 -0.177 0.000 2.331 382 I HA 0.132 4.301 4.170 -0.000 0.000 0.292 382 I C -1.031 174.923 176.117 -0.271 0.000 0.998 382 I CA -0.909 60.298 61.300 -0.154 0.000 1.267 382 I CB 0.531 38.444 38.000 -0.145 0.000 1.386 382 I HN 0.687 nan 8.210 nan 0.000 0.476 383 Y N 7.904 128.151 120.300 -0.088 0.000 2.888 383 Y HA 0.484 5.034 4.550 -0.000 0.000 0.341 383 Y C -0.109 175.746 175.900 -0.074 0.000 1.241 383 Y CA -0.292 57.756 58.100 -0.087 0.000 1.440 383 Y CB -0.015 38.323 38.460 -0.203 0.000 1.517 383 Y HN 0.303 nan 8.280 nan 0.000 0.518 384 I N 2.366 122.963 120.570 0.046 0.000 2.619 384 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 384 I C -1.083 175.099 176.117 0.109 0.000 1.100 384 I CA -0.959 60.392 61.300 0.085 0.000 1.043 384 I CB 2.466 40.457 38.000 -0.014 0.000 1.239 384 I HN 0.308 nan 8.210 nan 0.000 0.420 385 Q N 5.590 125.492 119.800 0.170 0.000 2.347 385 Q HA 0.524 4.864 4.340 -0.000 0.000 0.271 385 Q C -1.347 174.671 176.000 0.030 0.000 1.064 385 Q CA -1.103 54.749 55.803 0.081 0.000 0.800 385 Q CB 3.018 31.774 28.738 0.031 0.000 1.304 385 Q HN 0.437 nan 8.270 nan 0.000 0.438 386 K N 1.744 122.060 120.400 -0.139 0.000 2.174 386 K HA 0.301 4.620 4.320 -0.000 0.000 0.275 386 K C -1.427 174.891 176.600 -0.470 0.000 1.015 386 K CA -0.300 55.761 56.287 -0.376 0.000 0.933 386 K CB 0.710 32.950 32.500 -0.434 0.000 1.025 386 K HN 0.777 nan 8.250 nan 0.000 0.463 387 H N 1.335 120.305 119.070 -0.167 0.000 2.934 387 H HA 0.202 4.758 4.556 -0.000 0.000 0.340 387 H C -1.111 174.138 175.328 -0.131 0.000 1.008 387 H CA -0.791 55.190 56.048 -0.112 0.000 1.317 387 H CB 1.497 31.213 29.762 -0.077 0.000 1.670 387 H HN 0.584 nan 8.280 nan 0.000 0.516 388 D N 1.678 122.082 120.400 0.006 0.000 2.388 388 D HA 0.088 4.728 4.640 -0.000 0.000 0.254 388 D C -0.032 176.205 176.300 -0.105 0.000 1.111 388 D CA -0.235 53.740 54.000 -0.042 0.000 0.993 388 D CB 0.826 41.614 40.800 -0.021 0.000 1.118 388 D HN 0.659 nan 8.370 nan 0.000 0.502 389 N N -0.041 118.568 118.700 -0.151 0.000 2.696 389 N HA -0.173 4.567 4.740 -0.000 0.000 0.256 389 N C -0.277 174.728 175.510 -0.843 0.000 1.031 389 N CA 0.585 53.414 53.050 -0.369 0.000 0.730 389 N CB -1.522 36.869 38.487 -0.160 0.000 0.894 389 N HN 0.295 nan 8.380 nan 0.000 0.544 390 V N -3.665 115.840 119.914 -0.682 0.000 3.074 390 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 390 V C 0.243 176.062 176.094 -0.459 0.000 1.117 390 V CA -0.697 61.215 62.300 -0.647 0.000 1.014 390 V CB 2.576 34.213 31.823 -0.311 0.000 1.057 390 V HN 0.115 nan 8.190 nan 0.000 0.438 391 S N 1.837 117.386 115.700 -0.251 0.000 2.532 391 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 391 S C -0.763 173.807 174.600 -0.051 0.000 1.083 391 S CA -0.405 57.742 58.200 -0.088 0.000 1.025 391 S CB 1.342 64.564 63.200 0.035 0.000 1.056 391 S HN 0.692 nan 8.310 nan 0.000 0.494 392 I N 2.287 122.859 120.570 0.003 0.000 2.498 392 I HA 0.504 4.673 4.170 -0.000 0.000 0.290 392 I C -0.898 175.274 176.117 0.092 0.000 1.032 392 I CA -0.303 61.022 61.300 0.042 0.000 1.073 392 I CB 1.685 39.758 38.000 0.120 0.000 1.251 392 I HN 0.441 nan 8.210 nan 0.000 0.426 393 L N 5.982 127.220 121.223 0.025 0.000 2.362 393 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 393 L C -1.635 175.234 176.870 -0.002 0.000 0.998 393 L CA -0.356 54.521 54.840 0.061 0.000 0.820 393 L CB 1.310 43.378 42.059 0.015 0.000 1.270 393 L HN 0.407 nan 8.230 nan 0.000 0.415 394 F N 3.284 123.263 119.950 0.049 0.000 2.546 394 F HA 0.823 5.350 4.527 -0.000 0.000 0.320 394 F C 0.112 175.958 175.800 0.077 0.000 1.076 394 F CA -0.389 57.639 58.000 0.046 0.000 0.928 394 F CB 2.292 41.257 39.000 -0.058 0.000 1.189 394 F HN 0.502 nan 8.300 nan 0.000 0.465 395 A N 2.343 125.344 122.820 0.302 0.000 2.488 395 A HA 0.642 4.961 4.320 -0.000 0.000 0.298 395 A C -1.981 175.761 177.584 0.263 0.000 1.044 395 A CA -0.510 51.679 52.037 0.254 0.000 0.693 395 A CB 1.746 20.899 19.000 0.254 0.000 1.272 395 A HN 0.750 nan 8.150 nan 0.000 0.402 396 D N 0.978 121.500 120.400 0.204 0.000 2.753 396 D HA 0.525 5.165 4.640 -0.000 0.000 0.224 396 D C -0.646 175.740 176.300 0.144 0.000 1.213 396 D CA -0.460 53.638 54.000 0.163 0.000 0.833 396 D CB 1.235 42.100 40.800 0.109 0.000 1.607 396 D HN 0.470 nan 8.370 nan 0.000 0.463 397 I N 1.841 122.485 120.570 0.123 0.000 2.575 397 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 397 I C 0.496 176.695 176.117 0.136 0.000 1.085 397 I CA -0.230 61.148 61.300 0.129 0.000 1.403 397 I CB 1.261 39.340 38.000 0.131 0.000 1.409 397 I HN 0.497 nan 8.210 nan 0.000 0.557 398 E N 4.126 124.398 120.200 0.120 0.000 2.152 398 E HA 0.344 4.694 4.350 -0.000 0.000 0.285 398 E C 0.646 177.313 176.600 0.112 0.000 1.043 398 E CA -0.019 56.441 56.400 0.100 0.000 0.839 398 E CB 0.665 30.407 29.700 0.071 0.000 1.069 398 E HN 0.869 nan 8.360 nan 0.000 0.399 399 G N 4.566 113.434 108.800 0.113 0.000 2.225 399 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.264 399 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.264 399 G C 0.194 175.169 174.900 0.126 0.000 1.060 399 G CA 0.306 45.463 45.100 0.096 0.000 0.833 399 G HN 0.692 nan 8.290 nan 0.000 0.498 400 F N 0.867 120.835 119.950 0.030 0.000 2.216 400 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 400 F C 2.431 178.246 175.800 0.025 0.000 1.085 400 F CA 2.460 60.478 58.000 0.031 0.000 1.326 400 F CB -0.073 38.959 39.000 0.052 0.000 1.027 400 F HN 0.186 nan 8.300 nan 0.000 0.497 401 T N -1.390 113.155 114.554 -0.014 0.000 2.904 401 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 401 T C 2.244 176.866 174.700 -0.131 0.000 1.059 401 T CA 1.382 63.419 62.100 -0.105 0.000 1.137 401 T CB -0.396 68.480 68.868 0.012 0.000 0.879 401 T HN 0.314 nan 8.240 nan 0.000 0.467 402 S N 0.542 116.197 115.700 -0.075 0.000 2.387 402 S HA 0.000 4.470 4.470 -0.000 0.000 0.226 402 S C 1.904 176.445 174.600 -0.098 0.000 1.026 402 S CA 0.492 58.655 58.200 -0.062 0.000 0.972 402 S CB -0.302 62.884 63.200 -0.023 0.000 0.814 402 S HN 0.202 nan 8.310 nan 0.000 0.477 403 L N 1.674 122.817 121.223 -0.135 0.000 2.072 403 L HA 0.273 4.612 4.340 -0.000 0.000 0.205 403 L C 2.610 179.345 176.870 -0.225 0.000 1.079 403 L CA 1.684 56.435 54.840 -0.149 0.000 0.752 403 L CB -1.118 40.875 42.059 -0.110 0.000 0.906 403 L HN 0.379 nan 8.230 nan 0.000 0.436 404 A N -2.167 120.418 122.820 -0.391 0.000 2.168 404 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 404 A C 2.261 179.727 177.584 -0.198 0.000 1.152 404 A CA 1.432 53.248 52.037 -0.370 0.000 0.716 404 A CB -0.447 18.209 19.000 -0.574 0.000 0.794 404 A HN 0.410 nan 8.150 nan 0.000 0.465 405 S N -0.645 114.961 115.700 -0.156 0.000 2.558 405 S HA -0.008 4.462 4.470 -0.000 0.000 0.217 405 S C 1.714 176.271 174.600 -0.072 0.000 0.975 405 S CA 0.706 58.849 58.200 -0.095 0.000 0.912 405 S CB 0.078 63.234 63.200 -0.074 0.000 0.776 405 S HN 0.752 nan 8.310 nan 0.000 0.526 406 Q N 0.086 119.839 119.800 -0.079 0.000 2.387 406 Q HA 0.140 4.480 4.340 -0.000 0.000 0.212 406 Q C 1.022 176.991 176.000 -0.051 0.000 0.925 406 Q CA 0.499 56.268 55.803 -0.056 0.000 0.901 406 Q CB 0.230 28.938 28.738 -0.050 0.000 1.020 406 Q HN 0.680 nan 8.270 nan 0.000 0.545 407 C N 0.533 119.796 119.300 -0.061 0.000 2.358 407 C HA 0.620 5.079 4.460 -0.000 0.000 0.354 407 C C 0.856 175.818 174.990 -0.046 0.000 1.183 407 C CA -1.051 57.938 59.018 -0.048 0.000 2.150 407 C CB 0.841 28.554 27.740 -0.045 0.000 2.361 407 C HN 0.125 nan 8.230 nan 0.000 0.535 408 T N 1.666 116.200 114.554 -0.033 0.000 2.906 408 T HA 0.311 4.661 4.350 -0.000 0.000 0.320 408 T C 1.462 176.147 174.700 -0.025 0.000 1.088 408 T CA 0.567 62.652 62.100 -0.026 0.000 1.120 408 T CB 0.538 69.396 68.868 -0.018 0.000 1.000 408 T HN 1.127 nan 8.240 nan 0.000 0.550 409 A N 1.964 124.774 122.820 -0.018 0.000 1.986 409 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 409 A C 2.266 179.851 177.584 0.001 0.000 1.171 409 A CA 1.683 53.716 52.037 -0.007 0.000 0.640 409 A CB -0.629 18.372 19.000 0.001 0.000 0.811 409 A HN 0.919 nan 8.150 nan 0.000 0.451 410 Q N -0.501 119.297 119.800 -0.003 0.000 1.990 410 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 410 Q C 2.045 178.041 176.000 -0.007 0.000 0.980 410 Q CA 1.639 57.441 55.803 -0.002 0.000 0.832 410 Q CB -0.287 28.448 28.738 -0.005 0.000 0.897 410 Q HN 0.780 nan 8.270 nan 0.000 0.427 411 E N 0.768 120.960 120.200 -0.014 0.000 2.049 411 E HA -0.240 4.109 4.350 -0.000 0.000 0.198 411 E C 2.081 178.671 176.600 -0.018 0.000 1.007 411 E CA 1.154 57.542 56.400 -0.019 0.000 0.809 411 E CB -0.271 29.415 29.700 -0.024 0.000 0.749 411 E HN 0.158 nan 8.360 nan 0.000 0.450 412 L N 0.962 122.178 121.223 -0.012 0.000 2.013 412 L HA -0.210 4.129 4.340 -0.000 0.000 0.212 412 L C 2.296 179.188 176.870 0.037 0.000 1.073 412 L CA 1.502 56.349 54.840 0.013 0.000 0.753 412 L CB -0.263 41.796 42.059 -0.001 0.000 0.890 412 L HN -0.033 nan 8.230 nan 0.000 0.432 413 V N -0.760 119.171 119.914 0.029 0.000 2.358 413 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 413 V C 2.469 178.555 176.094 -0.013 0.000 1.047 413 V CA 2.136 64.452 62.300 0.027 0.000 1.035 413 V CB -0.523 31.320 31.823 0.033 0.000 0.658 413 V HN 0.439 nan 8.190 nan 0.000 0.452 414 M N -0.187 119.400 119.600 -0.022 0.000 2.086 414 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 414 M C 2.304 178.560 176.300 -0.074 0.000 1.067 414 M CA 2.162 57.438 55.300 -0.039 0.000 1.116 414 M CB -0.791 31.790 32.600 -0.031 0.000 1.348 414 M HN 0.342 nan 8.290 nan 0.000 0.407 415 T N 0.977 115.485 114.554 -0.077 0.000 2.746 415 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 415 T C 1.712 176.282 174.700 -0.217 0.000 1.039 415 T CA 1.115 63.145 62.100 -0.116 0.000 1.142 415 T CB -0.284 68.536 68.868 -0.079 0.000 0.866 415 T HN 0.180 nan 8.240 nan 0.000 0.444 416 L N 1.729 122.824 121.223 -0.213 0.000 2.141 416 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 416 L C 2.103 178.693 176.870 -0.467 0.000 1.094 416 L CA 1.406 55.994 54.840 -0.421 0.000 0.763 416 L CB -0.584 41.364 42.059 -0.186 0.000 0.908 416 L HN 0.173 nan 8.230 nan 0.000 0.437 417 N N -0.843 117.735 118.700 -0.203 0.000 2.300 417 N HA -0.196 4.543 4.740 -0.000 0.000 0.179 417 N C 1.824 177.248 175.510 -0.144 0.000 1.016 417 N CA 1.008 53.995 53.050 -0.106 0.000 0.876 417 N CB 0.059 38.525 38.487 -0.034 0.000 0.979 417 N HN 0.276 nan 8.380 nan 0.000 0.432 418 E N -0.102 119.992 120.200 -0.176 0.000 2.077 418 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 418 E C 1.742 178.198 176.600 -0.239 0.000 0.989 418 E CA 0.730 57.035 56.400 -0.158 0.000 0.800 418 E CB -0.411 29.209 29.700 -0.135 0.000 0.746 418 E HN 0.382 nan 8.360 nan 0.000 0.452 419 L N -0.595 120.377 121.223 -0.418 0.000 2.023 419 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 419 L C 1.843 178.228 176.870 -0.809 0.000 1.073 419 L CA 1.610 56.050 54.840 -0.667 0.000 0.745 419 L CB -0.622 40.903 42.059 -0.890 0.000 0.900 419 L HN 0.123 nan 8.230 nan 0.000 0.435 420 F N 0.006 119.614 119.950 -0.570 0.000 2.325 420 F HA 0.049 4.575 4.527 -0.000 0.000 0.299 420 F C 2.494 178.193 175.800 -0.170 0.000 1.090 420 F CA 0.486 58.217 58.000 -0.448 0.000 1.392 420 F CB -1.739 37.165 39.000 -0.159 0.000 1.053 420 F HN 0.194 nan 8.300 nan 0.000 0.521 421 A N 0.612 123.451 122.820 0.030 0.000 1.873 421 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 421 A C 2.419 180.039 177.584 0.060 0.000 1.186 421 A CA 1.350 53.418 52.037 0.052 0.000 0.616 421 A CB -0.588 18.419 19.000 0.013 0.000 0.823 421 A HN 0.281 nan 8.150 nan 0.000 0.442 422 R N -1.425 119.088 120.500 0.023 0.000 2.083 422 R HA -0.118 4.221 4.340 -0.000 0.000 0.237 422 R C 1.913 178.337 176.300 0.207 0.000 1.137 422 R CA 1.571 57.722 56.100 0.084 0.000 0.951 422 R CB -0.613 29.728 30.300 0.070 0.000 0.851 422 R HN 0.475 nan 8.270 nan 0.000 0.434 423 F N 1.876 121.783 119.950 -0.072 0.000 2.091 423 F HA -0.236 4.290 4.527 -0.000 0.000 0.299 423 F C 2.118 177.909 175.800 -0.014 0.000 1.103 423 F CA 1.102 59.005 58.000 -0.161 0.000 1.228 423 F CB -0.946 37.700 39.000 -0.591 0.000 0.984 423 F HN 0.021 nan 8.300 nan 0.000 0.477 424 D N 0.079 120.647 120.400 0.279 0.000 2.149 424 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 424 D C 2.216 178.585 176.300 0.115 0.000 0.990 424 D CA 1.181 55.311 54.000 0.217 0.000 0.839 424 D CB -0.230 40.674 40.800 0.173 0.000 0.948 424 D HN 0.322 nan 8.370 nan 0.000 0.460 425 K N 0.040 120.497 120.400 0.094 0.000 2.062 425 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 425 K C 2.322 178.939 176.600 0.028 0.000 1.051 425 K CA 0.336 56.652 56.287 0.048 0.000 0.941 425 K CB -0.027 32.498 32.500 0.041 0.000 0.719 425 K HN 0.145 nan 8.250 nan 0.000 0.440 426 L N 0.590 121.838 121.223 0.042 0.000 2.201 426 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 426 L C 2.532 179.387 176.870 -0.025 0.000 1.105 426 L CA 0.786 55.624 54.840 -0.003 0.000 0.775 426 L CB -0.586 41.463 42.059 -0.016 0.000 0.913 426 L HN 0.173 nan 8.230 nan 0.000 0.440 427 A N 0.359 123.189 122.820 0.016 0.000 1.877 427 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 427 A C 2.555 180.117 177.584 -0.037 0.000 1.186 427 A CA 1.723 53.765 52.037 0.008 0.000 0.620 427 A CB -0.633 18.409 19.000 0.070 0.000 0.822 427 A HN 0.376 nan 8.150 nan 0.000 0.443 428 A N -0.311 122.490 122.820 -0.031 0.000 1.969 428 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 428 A C 1.857 179.370 177.584 -0.117 0.000 1.169 428 A CA 1.481 53.488 52.037 -0.050 0.000 0.635 428 A CB -0.457 18.528 19.000 -0.025 0.000 0.810 428 A HN 0.633 nan 8.150 nan 0.000 0.445 429 E N -0.083 120.042 120.200 -0.125 0.000 2.274 429 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 429 E C 0.653 177.038 176.600 -0.359 0.000 0.996 429 E CA 0.686 56.976 56.400 -0.183 0.000 0.840 429 E CB -0.048 29.590 29.700 -0.102 0.000 0.772 429 E HN 0.543 nan 8.360 nan 0.000 0.491 430 N N 0.149 118.661 118.700 -0.313 0.000 2.214 430 N HA -0.002 4.738 4.740 -0.000 0.000 0.214 430 N C -0.679 174.655 175.510 -0.294 0.000 1.132 430 N CA 0.150 53.006 53.050 -0.323 0.000 0.856 430 N CB 0.573 38.988 38.487 -0.120 0.000 1.020 430 N HN 0.205 nan 8.380 nan 0.000 0.509 431 H N -1.796 117.269 119.070 -0.009 0.000 2.862 431 H HA -0.151 4.405 4.556 -0.000 0.000 0.290 431 H C -0.320 174.992 175.328 -0.026 0.000 1.211 431 H CA 0.324 56.361 56.048 -0.018 0.000 1.140 431 H CB -2.379 27.377 29.762 -0.011 0.000 1.341 431 H HN 0.235 nan 8.280 nan 0.000 0.392 432 C N 1.287 120.597 119.300 0.017 0.000 2.341 432 C HA 0.521 4.981 4.460 -0.000 0.000 0.338 432 C C 0.910 175.877 174.990 -0.038 0.000 1.257 432 C CA -0.929 58.083 59.018 -0.011 0.000 1.883 432 C CB 1.267 28.994 27.740 -0.021 0.000 2.334 432 C HN 0.403 nan 8.230 nan 0.000 0.524 433 L N 5.094 126.278 121.223 -0.066 0.000 2.264 433 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 433 L C 0.441 177.221 176.870 -0.149 0.000 1.039 433 L CA 0.106 54.887 54.840 -0.099 0.000 0.829 433 L CB 0.030 42.027 42.059 -0.103 0.000 1.211 433 L HN 0.566 nan 8.230 nan 0.000 0.427 434 R N 4.252 124.651 120.500 -0.168 0.000 2.522 434 R HA 0.081 4.421 4.340 -0.000 0.000 0.284 434 R C 0.439 176.522 176.300 -0.362 0.000 1.032 434 R CA 0.112 56.027 56.100 -0.307 0.000 1.049 434 R CB 0.478 30.638 30.300 -0.232 0.000 0.956 434 R HN 0.711 nan 8.270 nan 0.000 0.422 435 I N 3.519 123.727 120.570 -0.603 0.000 3.716 435 I HA 0.035 4.205 4.170 -0.000 0.000 0.229 435 I C 0.758 176.494 176.117 -0.635 0.000 1.022 435 I CA 1.142 62.070 61.300 -0.620 0.000 1.503 435 I CB -0.891 36.508 38.000 -1.001 0.000 1.378 435 I HN 0.574 nan 8.210 nan 0.000 0.449 436 K N 0.533 120.350 120.400 -0.971 0.000 2.522 436 K HA 0.618 4.938 4.320 -0.000 0.000 0.275 436 K C -1.398 174.886 176.600 -0.526 0.000 1.006 436 K CA -0.692 55.250 56.287 -0.575 0.000 0.890 436 K CB 2.363 34.683 32.500 -0.299 0.000 1.475 436 K HN 0.016 nan 8.250 nan 0.000 0.441 437 I N 1.986 122.377 120.570 -0.298 0.000 2.362 437 I HA 0.250 4.419 4.170 -0.000 0.000 0.289 437 I C -0.439 175.633 176.117 -0.075 0.000 0.994 437 I CA -0.961 60.191 61.300 -0.247 0.000 1.158 437 I CB 1.377 39.196 38.000 -0.302 0.000 1.315 437 I HN 0.351 nan 8.210 nan 0.000 0.451 438 L N 7.069 128.286 121.223 -0.009 0.000 2.589 438 L HA 0.443 4.782 4.340 -0.000 0.000 0.244 438 L C 1.172 178.047 176.870 0.007 0.000 1.159 438 L CA -0.178 54.681 54.840 0.031 0.000 1.074 438 L CB -0.016 42.085 42.059 0.070 0.000 1.391 438 L HN 1.051 nan 8.230 nan 0.000 0.423 439 G N 2.214 111.019 108.800 0.008 0.000 4.026 439 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.309 439 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.309 439 G C 0.667 175.457 174.900 -0.184 0.000 1.411 439 G CA 0.544 45.626 45.100 -0.030 0.000 1.037 439 G HN 0.671 nan 8.290 nan 0.000 0.687 440 D N 0.268 120.457 120.400 -0.350 0.000 2.441 440 D HA 0.256 4.895 4.640 -0.000 0.000 0.210 440 D C 0.856 177.175 176.300 0.033 0.000 1.102 440 D CA 0.672 54.461 54.000 -0.353 0.000 0.840 440 D CB -0.433 39.863 40.800 -0.840 0.000 0.990 440 D HN 0.668 nan 8.370 nan 0.000 0.505 441 C N 1.637 120.952 119.300 0.024 0.000 2.325 441 C HA 0.542 5.002 4.460 -0.000 0.000 0.347 441 C C -0.905 174.140 174.990 0.092 0.000 1.263 441 C CA -0.642 58.440 59.018 0.107 0.000 1.806 441 C CB -1.517 26.284 27.740 0.102 0.000 2.405 441 C HN 0.320 nan 8.230 nan 0.000 0.537 442 Y N 6.845 127.142 120.300 -0.006 0.000 2.364 442 Y HA 0.708 5.257 4.550 -0.000 0.000 0.340 442 Y C -0.668 175.229 175.900 -0.004 0.000 0.975 442 Y CA -0.586 57.439 58.100 -0.125 0.000 1.089 442 Y CB 0.973 39.347 38.460 -0.143 0.000 1.192 442 Y HN 0.769 nan 8.280 nan 0.000 0.454 443 Y N 3.689 123.538 120.300 -0.752 0.000 2.544 443 Y HA 0.745 5.295 4.550 -0.000 0.000 0.342 443 Y C -1.292 174.197 175.900 -0.684 0.000 1.062 443 Y CA -2.027 55.625 58.100 -0.747 0.000 1.023 443 Y CB 0.543 38.212 38.460 -1.318 0.000 1.308 443 Y HN 0.848 nan 8.280 nan 0.000 0.457 444 C N 1.282 120.352 119.300 -0.384 0.000 3.318 444 C HA 0.980 5.439 4.460 -0.000 0.000 0.322 444 C C -0.551 174.331 174.990 -0.181 0.000 1.398 444 C CA -0.544 58.284 59.018 -0.316 0.000 1.339 444 C CB 1.279 28.896 27.740 -0.205 0.000 1.668 444 C HN 1.520 nan 8.230 nan 0.000 0.462 445 V N -1.055 118.775 119.914 -0.139 0.000 3.040 445 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 445 V C -0.494 175.559 176.094 -0.068 0.000 1.115 445 V CA -0.195 62.050 62.300 -0.092 0.000 0.998 445 V CB 1.594 33.362 31.823 -0.092 0.000 1.042 445 V HN 1.127 nan 8.190 nan 0.000 0.433 446 S N 0.814 116.480 115.700 -0.056 0.000 2.536 446 S HA 0.865 5.335 4.470 -0.000 0.000 0.298 446 S C 0.690 175.244 174.600 -0.077 0.000 1.083 446 S CA 0.225 58.409 58.200 -0.027 0.000 0.995 446 S CB 1.282 64.506 63.200 0.039 0.000 1.058 446 S HN 2.449 nan 8.310 nan 0.000 0.488 447 G N 1.182 109.938 108.800 -0.072 0.000 2.163 447 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 447 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 447 G C -0.419 174.363 174.900 -0.197 0.000 0.991 447 G CA -0.371 44.648 45.100 -0.134 0.000 0.653 447 G HN 0.529 nan 8.290 nan 0.000 0.518 448 L N 0.623 121.743 121.223 -0.172 0.000 2.401 448 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 448 L C -0.899 175.883 176.870 -0.147 0.000 0.991 448 L CA -1.901 52.808 54.840 -0.218 0.000 0.818 448 L CB 2.456 44.417 42.059 -0.163 0.000 1.321 448 L HN -0.033 nan 8.230 nan 0.000 0.413 449 P HA -0.071 nan 4.420 nan 0.000 0.217 449 P C -0.053 177.139 177.300 -0.179 0.000 1.154 449 P CA 0.628 63.618 63.100 -0.183 0.000 0.841 449 P CB 0.287 31.911 31.700 -0.126 0.000 0.790 450 E N 0.803 120.941 120.200 -0.104 0.000 2.343 450 E HA 0.471 4.820 4.350 -0.000 0.000 0.269 450 E C -0.233 176.323 176.600 -0.074 0.000 1.047 450 E CA -1.004 55.359 56.400 -0.062 0.000 0.874 450 E CB 0.878 30.554 29.700 -0.041 0.000 1.033 450 E HN 0.065 nan 8.360 nan 0.000 0.409 451 A N 3.256 126.052 122.820 -0.041 0.000 2.483 451 A HA 0.173 4.493 4.320 -0.000 0.000 0.238 451 A C 0.140 177.709 177.584 -0.024 0.000 1.070 451 A CA 0.031 52.048 52.037 -0.033 0.000 0.770 451 A CB 0.202 19.204 19.000 0.003 0.000 1.008 451 A HN 0.763 nan 8.150 nan 0.000 0.497 452 R N 1.505 122.005 120.500 -0.001 0.000 2.515 452 R HA 0.483 4.823 4.340 -0.000 0.000 0.278 452 R C 0.192 176.557 176.300 0.107 0.000 1.107 452 R CA 0.050 56.161 56.100 0.018 0.000 0.945 452 R CB 1.244 31.540 30.300 -0.007 0.000 1.219 452 R HN 0.831 nan 8.270 nan 0.000 0.434 453 A N 2.520 125.383 122.820 0.072 0.000 2.167 453 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 453 A C 1.075 178.659 177.584 -0.000 0.000 1.151 453 A CA 1.149 53.237 52.037 0.084 0.000 0.735 453 A CB -0.115 18.916 19.000 0.052 0.000 0.802 453 A HN 0.776 nan 8.150 nan 0.000 0.467 454 D N -0.692 119.712 120.400 0.005 0.000 2.328 454 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 454 D C 1.459 177.822 176.300 0.105 0.000 1.066 454 D CA 0.534 54.542 54.000 0.013 0.000 0.861 454 D CB -0.304 40.466 40.800 -0.050 0.000 0.912 454 D HN 0.768 nan 8.370 nan 0.000 0.521 455 H N -0.440 118.660 119.070 0.050 0.000 2.265 455 H HA -0.180 4.376 4.556 -0.000 0.000 0.293 455 H C 1.937 177.261 175.328 -0.007 0.000 1.089 455 H CA 2.198 58.236 56.048 -0.016 0.000 1.244 455 H CB -0.832 28.853 29.762 -0.128 0.000 1.355 455 H HN 0.020 nan 8.280 nan 0.000 0.485 456 A N 0.927 123.607 122.820 -0.232 0.000 1.940 456 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 456 A C 2.087 179.599 177.584 -0.121 0.000 1.176 456 A CA 1.955 53.907 52.037 -0.142 0.000 0.631 456 A CB -1.026 17.835 19.000 -0.232 0.000 0.814 456 A HN 0.764 nan 8.150 nan 0.000 0.446 457 H N -1.170 117.891 119.070 -0.014 0.000 2.387 457 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 457 H C 2.210 177.564 175.328 0.043 0.000 1.090 457 H CA 1.517 57.605 56.048 0.066 0.000 1.332 457 H CB -0.688 29.140 29.762 0.111 0.000 1.386 457 H HN 0.525 nan 8.280 nan 0.000 0.516 458 C N -0.299 119.105 119.300 0.173 0.000 2.432 458 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 458 C C 2.978 177.992 174.990 0.040 0.000 1.249 458 C CA 0.887 59.975 59.018 0.117 0.000 1.725 458 C CB -0.850 26.970 27.740 0.134 0.000 2.028 458 C HN 0.697 nan 8.230 nan 0.000 0.477 459 C N 0.110 119.420 119.300 0.016 0.000 2.440 459 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 459 C C 2.740 177.692 174.990 -0.063 0.000 1.295 459 C CA 0.912 59.917 59.018 -0.021 0.000 1.738 459 C CB -1.284 26.449 27.740 -0.012 0.000 1.987 459 C HN 0.548 nan 8.230 nan 0.000 0.492 460 V N 0.745 120.593 119.914 -0.110 0.000 2.358 460 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 460 V C 2.560 178.554 176.094 -0.167 0.000 1.047 460 V CA 1.794 63.953 62.300 -0.236 0.000 1.035 460 V CB -0.605 30.890 31.823 -0.546 0.000 0.658 460 V HN 0.491 nan 8.190 nan 0.000 0.452 461 E N -0.566 119.599 120.200 -0.057 0.000 2.106 461 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 461 E C 2.041 178.620 176.600 -0.035 0.000 0.984 461 E CA 1.245 57.649 56.400 0.007 0.000 0.806 461 E CB -0.324 29.419 29.700 0.071 0.000 0.750 461 E HN 0.519 nan 8.360 nan 0.000 0.458 462 M N 0.377 119.945 119.600 -0.053 0.000 2.117 462 M HA -0.041 4.438 4.480 -0.000 0.000 0.262 462 M C 2.025 178.246 176.300 -0.131 0.000 1.065 462 M CA 2.005 57.253 55.300 -0.087 0.000 1.114 462 M CB -0.833 31.725 32.600 -0.069 0.000 1.361 462 M HN 0.053 nan 8.290 nan 0.000 0.408 463 G N 0.065 108.800 108.800 -0.108 0.000 2.418 463 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 463 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 463 G C 1.446 176.288 174.900 -0.098 0.000 1.158 463 G CA 1.127 46.161 45.100 -0.110 0.000 0.771 463 G HN 0.420 nan 8.290 nan 0.000 0.545 464 M N 1.233 120.791 119.600 -0.071 0.000 2.073 464 M HA -0.080 4.400 4.480 -0.000 0.000 0.258 464 M C 2.101 178.377 176.300 -0.039 0.000 1.070 464 M CA 1.408 56.687 55.300 -0.034 0.000 1.103 464 M CB -1.116 31.484 32.600 0.000 0.000 1.321 464 M HN 0.132 nan 8.290 nan 0.000 0.405 465 D N -0.141 120.225 120.400 -0.057 0.000 2.144 465 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 465 D C 2.120 178.365 176.300 -0.092 0.000 0.984 465 D CA 1.091 55.057 54.000 -0.057 0.000 0.834 465 D CB -0.246 40.518 40.800 -0.059 0.000 0.955 465 D HN 0.365 nan 8.370 nan 0.000 0.465 466 M N 0.121 119.594 119.600 -0.212 0.000 2.067 466 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 466 M C 2.307 178.537 176.300 -0.117 0.000 1.069 466 M CA 1.217 56.277 55.300 -0.399 0.000 1.117 466 M CB -0.240 31.943 32.600 -0.695 0.000 1.334 466 M HN -0.024 nan 8.290 nan 0.000 0.407 467 I N -0.347 120.182 120.570 -0.069 0.000 2.335 467 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 467 I C 2.418 178.557 176.117 0.036 0.000 1.129 467 I CA 1.391 62.696 61.300 0.009 0.000 1.402 467 I CB -0.534 37.469 38.000 0.004 0.000 1.069 467 I HN 0.427 nan 8.210 nan 0.000 0.424 468 E N 1.200 121.414 120.200 0.023 0.000 2.072 468 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 468 E C 2.339 178.971 176.600 0.054 0.000 0.982 468 E CA 1.103 57.523 56.400 0.032 0.000 0.803 468 E CB 0.002 29.715 29.700 0.021 0.000 0.755 468 E HN 0.463 nan 8.360 nan 0.000 0.453 469 A N 1.069 123.940 122.820 0.085 0.000 1.933 469 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 469 A C 2.112 179.770 177.584 0.125 0.000 1.175 469 A CA 1.207 53.322 52.037 0.130 0.000 0.628 469 A CB -0.629 18.520 19.000 0.248 0.000 0.814 469 A HN 0.317 nan 8.150 nan 0.000 0.444 470 I N -0.243 120.427 120.570 0.168 0.000 2.286 470 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 470 I C 2.572 178.719 176.117 0.049 0.000 1.115 470 I CA 1.414 62.782 61.300 0.113 0.000 1.392 470 I CB -0.269 37.821 38.000 0.150 0.000 1.065 470 I HN 0.206 nan 8.210 nan 0.000 0.418 471 S N 0.777 116.506 115.700 0.048 0.000 2.383 471 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 471 S C 1.973 176.583 174.600 0.016 0.000 1.026 471 S CA 1.074 59.292 58.200 0.029 0.000 0.981 471 S CB -0.217 63.000 63.200 0.028 0.000 0.818 471 S HN 0.337 nan 8.310 nan 0.000 0.472 472 L N 0.901 122.134 121.223 0.017 0.000 2.027 472 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 472 L C 2.254 179.119 176.870 -0.009 0.000 1.074 472 L CA 0.892 55.736 54.840 0.006 0.000 0.745 472 L CB -0.815 41.250 42.059 0.009 0.000 0.898 472 L HN 0.182 nan 8.230 nan 0.000 0.433 473 V N -0.119 119.783 119.914 -0.020 0.000 2.594 473 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 473 V C 2.614 178.685 176.094 -0.038 0.000 1.069 473 V CA 1.535 63.807 62.300 -0.047 0.000 1.082 473 V CB -0.783 30.985 31.823 -0.092 0.000 0.680 473 V HN 0.433 nan 8.190 nan 0.000 0.469 474 R N -0.059 120.429 120.500 -0.020 0.000 2.090 474 R HA -0.120 4.219 4.340 -0.000 0.000 0.228 474 R C 2.261 178.555 176.300 -0.010 0.000 1.110 474 R CA 1.392 57.484 56.100 -0.013 0.000 0.973 474 R CB 0.026 30.326 30.300 0.001 0.000 0.869 474 R HN 0.633 nan 8.270 nan 0.000 0.440 475 E N 0.613 120.808 120.200 -0.008 0.000 2.016 475 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 475 E C 2.024 178.618 176.600 -0.010 0.000 0.985 475 E CA 1.652 58.048 56.400 -0.006 0.000 0.802 475 E CB -0.150 29.549 29.700 -0.002 0.000 0.762 475 E HN 0.417 nan 8.360 nan 0.000 0.448 476 M N -0.229 119.363 119.600 -0.014 0.000 2.557 476 M HA 0.070 4.550 4.480 -0.000 0.000 0.259 476 M C 1.377 177.665 176.300 -0.021 0.000 1.086 476 M CA 1.243 56.533 55.300 -0.016 0.000 1.096 476 M CB 0.103 32.693 32.600 -0.017 0.000 1.424 476 M HN -0.155 nan 8.290 nan 0.000 0.488 477 T N 0.240 114.779 114.554 -0.025 0.000 3.033 477 T HA 0.332 4.681 4.350 -0.000 0.000 0.248 477 T C 1.480 176.167 174.700 -0.022 0.000 1.040 477 T CA 1.093 63.176 62.100 -0.029 0.000 1.133 477 T CB 0.277 69.121 68.868 -0.041 0.000 0.895 477 T HN 0.723 nan 8.240 nan 0.000 0.465 478 G N 1.081 109.870 108.800 -0.018 0.000 2.217 478 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 478 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 478 G C 0.303 175.195 174.900 -0.014 0.000 0.990 478 G CA 0.098 45.190 45.100 -0.014 0.000 0.627 478 G HN 0.536 nan 8.290 nan 0.000 0.522 479 V N 1.741 121.644 119.914 -0.018 0.000 2.637 479 V HA 0.314 4.434 4.120 -0.000 0.000 0.296 479 V C 0.894 176.983 176.094 -0.008 0.000 1.046 479 V CA -0.245 62.046 62.300 -0.016 0.000 1.066 479 V CB 1.547 33.357 31.823 -0.022 0.000 0.968 479 V HN 0.388 nan 8.190 nan 0.000 0.483 480 N N 4.486 123.186 118.700 -0.001 0.000 2.671 480 N HA 0.092 4.832 4.740 -0.000 0.000 0.274 480 N C -0.591 174.932 175.510 0.022 0.000 1.188 480 N CA -0.107 52.949 53.050 0.009 0.000 1.065 480 N CB 0.271 38.764 38.487 0.009 0.000 1.415 480 N HN 0.549 nan 8.380 nan 0.000 0.511 481 V N 0.975 120.900 119.914 0.019 0.000 2.398 481 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 481 V C -0.245 175.875 176.094 0.043 0.000 1.026 481 V CA -0.983 61.335 62.300 0.031 0.000 0.868 481 V CB 1.403 33.225 31.823 -0.000 0.000 0.982 481 V HN 0.333 nan 8.190 nan 0.000 0.443 482 N N 4.997 123.734 118.700 0.062 0.000 2.287 482 N HA 0.659 5.399 4.740 -0.000 0.000 0.289 482 N C -1.286 174.278 175.510 0.089 0.000 1.066 482 N CA -0.475 52.616 53.050 0.068 0.000 0.841 482 N CB 2.536 41.055 38.487 0.054 0.000 1.599 482 N HN 0.682 nan 8.380 nan 0.000 0.476 483 M N 1.290 120.950 119.600 0.100 0.000 2.530 483 M HA 0.468 4.947 4.480 -0.000 0.000 0.307 483 M C -0.294 176.065 176.300 0.097 0.000 1.161 483 M CA -0.635 54.737 55.300 0.120 0.000 0.903 483 M CB 2.957 35.664 32.600 0.178 0.000 1.711 483 M HN 0.111 nan 8.290 nan 0.000 0.451 484 R N 0.951 121.509 120.500 0.097 0.000 2.428 484 R HA 0.753 5.092 4.340 -0.000 0.000 0.294 484 R C -1.174 175.189 176.300 0.106 0.000 1.000 484 R CA -0.728 55.421 56.100 0.082 0.000 0.960 484 R CB 1.613 31.952 30.300 0.064 0.000 1.076 484 R HN 0.421 nan 8.270 nan 0.000 0.475 485 V N 1.059 121.035 119.914 0.103 0.000 2.604 485 V HA 0.719 4.838 4.120 -0.000 0.000 0.305 485 V C 0.207 176.389 176.094 0.147 0.000 1.043 485 V CA -0.793 61.575 62.300 0.114 0.000 0.888 485 V CB 2.062 33.925 31.823 0.068 0.000 0.995 485 V HN 0.972 nan 8.190 nan 0.000 0.429 486 G N 3.546 112.442 108.800 0.161 0.000 2.638 486 G HA2 0.829 4.789 3.960 -0.000 0.000 0.302 486 G HA3 0.829 4.789 3.960 -0.000 0.000 0.302 486 G C -1.472 173.518 174.900 0.149 0.000 1.365 486 G CA -0.510 44.686 45.100 0.159 0.000 0.987 486 G HN 0.578 nan 8.290 nan 0.000 0.495 487 I N 0.659 121.296 120.570 0.111 0.000 2.686 487 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 487 I C -0.917 175.300 176.117 0.166 0.000 1.114 487 I CA -0.915 60.456 61.300 0.119 0.000 1.038 487 I CB 2.938 40.974 38.000 0.061 0.000 1.238 487 I HN 0.688 nan 8.210 nan 0.000 0.420 488 H N 2.744 121.854 119.070 0.065 0.000 3.037 488 H HA 0.674 5.230 4.556 -0.000 0.000 0.355 488 H C -1.736 173.642 175.328 0.082 0.000 1.263 488 H CA -0.458 55.632 56.048 0.071 0.000 1.129 488 H CB 2.266 32.063 29.762 0.059 0.000 1.861 488 H HN 0.503 nan 8.280 nan 0.000 0.546 489 S N 1.125 116.377 115.700 -0.746 0.000 2.536 489 S HA 0.822 5.291 4.470 -0.000 0.000 0.287 489 S C -0.348 173.960 174.600 -0.487 0.000 1.101 489 S CA -0.028 57.920 58.200 -0.420 0.000 0.950 489 S CB 1.767 64.929 63.200 -0.062 0.000 1.056 489 S HN 1.125 nan 8.310 nan 0.000 0.481 490 G N 1.899 110.548 108.800 -0.252 0.000 2.399 490 G HA2 0.354 4.314 3.960 -0.000 0.000 0.256 490 G HA3 0.354 4.314 3.960 -0.000 0.000 0.256 490 G C -1.677 173.173 174.900 -0.082 0.000 1.236 490 G CA -0.936 44.108 45.100 -0.093 0.000 0.914 490 G HN 0.832 nan 8.290 nan 0.000 0.482 491 R N -0.977 119.511 120.500 -0.019 0.000 2.573 491 R HA 0.838 5.178 4.340 -0.000 0.000 0.272 491 R C -0.091 176.199 176.300 -0.016 0.000 1.009 491 R CA -0.331 55.748 56.100 -0.036 0.000 1.059 491 R CB 1.875 32.151 30.300 -0.040 0.000 1.112 491 R HN 1.442 nan 8.270 nan 0.000 0.517 492 V N -1.850 118.040 119.914 -0.039 0.000 3.181 492 V HA 0.543 4.662 4.120 -0.000 0.000 0.308 492 V C -1.281 174.789 176.094 -0.040 0.000 1.214 492 V CA -1.067 61.238 62.300 0.008 0.000 1.053 492 V CB 2.005 33.834 31.823 0.009 0.000 1.069 492 V HN 0.963 nan 8.190 nan 0.000 0.441 493 H N 0.264 119.417 119.070 0.138 0.000 2.538 493 H HA 0.868 5.424 4.556 -0.000 0.000 0.353 493 H C -0.239 175.215 175.328 0.211 0.000 1.109 493 H CA 0.270 56.432 56.048 0.190 0.000 1.192 493 H CB 1.734 31.633 29.762 0.228 0.000 1.555 493 H HN 1.258 nan 8.280 nan 0.000 0.518 494 C N 1.864 121.338 119.300 0.291 0.000 3.171 494 C HA 1.013 5.473 4.460 -0.000 0.000 0.308 494 C C 0.616 175.638 174.990 0.054 0.000 1.334 494 C CA 0.281 59.275 59.018 -0.039 0.000 1.473 494 C CB 1.045 28.612 27.740 -0.288 0.000 1.866 494 C HN 1.083 nan 8.230 nan 0.000 0.465 495 G N 0.318 108.908 108.800 -0.350 0.000 2.286 495 G HA2 0.532 4.491 3.960 -0.000 0.000 0.118 495 G HA3 0.532 4.491 3.960 -0.000 0.000 0.118 495 G C -0.821 174.067 174.900 -0.019 0.000 1.267 495 G CA 0.783 45.876 45.100 -0.011 0.000 1.171 495 G HN 2.437 nan 8.290 nan 0.000 0.465 496 V N -1.640 118.251 119.914 -0.038 0.000 3.114 496 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 496 V C -0.521 175.423 176.094 -0.250 0.000 1.168 496 V CA -1.081 61.075 62.300 -0.240 0.000 1.015 496 V CB 1.766 33.020 31.823 -0.947 0.000 1.050 496 V HN 1.030 nan 8.190 nan 0.000 0.433 497 L N 1.873 122.991 121.223 -0.176 0.000 2.388 497 L HA 0.918 5.258 4.340 -0.000 0.000 0.264 497 L C 0.730 177.608 176.870 0.014 0.000 0.998 497 L CA 0.100 54.871 54.840 -0.115 0.000 0.817 497 L CB 1.837 43.832 42.059 -0.106 0.000 1.338 497 L HN 1.472 nan 8.230 nan 0.000 0.414 498 G N 1.055 109.893 108.800 0.063 0.000 2.681 498 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 498 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 498 G C 0.025 175.118 174.900 0.321 0.000 1.353 498 G CA -0.008 45.173 45.100 0.135 0.000 0.872 498 G HN 0.553 nan 8.290 nan 0.000 0.557 499 L N -0.673 120.674 121.223 0.208 0.000 2.547 499 L HA 0.360 4.700 4.340 -0.000 0.000 0.218 499 L C 1.526 178.380 176.870 -0.027 0.000 1.048 499 L CA -0.052 54.861 54.840 0.122 0.000 0.859 499 L CB -0.110 41.941 42.059 -0.014 0.000 1.128 499 L HN 0.342 nan 8.230 nan 0.000 0.483 500 R N 1.571 122.096 120.500 0.041 0.000 2.474 500 R HA 0.279 4.619 4.340 -0.000 0.000 0.295 500 R C -0.318 176.031 176.300 0.082 0.000 0.980 500 R CA -0.628 55.468 56.100 -0.008 0.000 0.934 500 R CB 1.140 31.440 30.300 0.001 0.000 1.101 500 R HN -0.031 nan 8.270 nan 0.000 0.469 501 K N 1.098 121.517 120.400 0.031 0.000 3.244 501 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 501 K C -0.604 176.136 176.600 0.234 0.000 1.016 501 K CA 0.529 56.873 56.287 0.094 0.000 0.754 501 K CB -1.161 31.388 32.500 0.080 0.000 1.326 501 K HN 0.531 nan 8.250 nan 0.000 0.465 502 W N 1.407 122.709 121.300 0.003 0.000 2.231 502 W HA 0.082 4.742 4.660 -0.000 0.000 0.341 502 W C 1.038 177.576 176.519 0.032 0.000 1.298 502 W CA 0.335 57.691 57.345 0.017 0.000 1.266 502 W CB 0.189 29.643 29.460 -0.009 0.000 1.172 502 W HN 0.177 nan 8.180 nan 0.000 0.568 503 Q N 2.768 122.701 119.800 0.223 0.000 2.280 503 Q HA 0.141 4.481 4.340 -0.000 0.000 0.259 503 Q C -1.007 175.045 176.000 0.086 0.000 0.964 503 Q CA -1.083 54.798 55.803 0.130 0.000 0.844 503 Q CB 2.045 30.829 28.738 0.077 0.000 1.334 503 Q HN 0.210 nan 8.270 nan 0.000 0.423 504 F N 2.521 122.424 119.950 -0.078 0.000 2.607 504 F HA 0.069 4.596 4.527 -0.000 0.000 0.374 504 F C 0.193 175.854 175.800 -0.232 0.000 1.104 504 F CA 1.197 59.114 58.000 -0.138 0.000 1.296 504 F CB 0.395 39.309 39.000 -0.143 0.000 1.085 504 F HN 0.532 nan 8.300 nan 0.000 0.584 505 D N 2.503 122.380 120.400 -0.871 0.000 2.677 505 D HA 0.574 5.214 4.640 -0.000 0.000 0.298 505 D C -1.570 173.883 176.300 -1.412 0.000 1.250 505 D CA -0.091 53.344 54.000 -0.941 0.000 0.888 505 D CB 2.215 42.566 40.800 -0.747 0.000 1.397 505 D HN 0.373 nan 8.370 nan 0.000 0.461 506 V N -2.250 116.905 119.914 -1.265 0.000 2.876 506 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 506 V C -1.389 174.133 176.094 -0.953 0.000 1.085 506 V CA -0.678 61.046 62.300 -0.959 0.000 0.945 506 V CB 2.654 34.248 31.823 -0.381 0.000 1.017 506 V HN 0.519 nan 8.190 nan 0.000 0.428 507 W N 2.022 123.334 121.300 0.020 0.000 3.274 507 W HA 0.775 5.435 4.660 0.000 0.000 0.327 507 W C -0.317 176.251 176.519 0.081 0.000 1.172 507 W CA 0.099 57.467 57.345 0.039 0.000 1.217 507 W CB 1.999 31.463 29.460 0.007 0.000 1.376 507 W HN 1.253 nan 8.180 nan 0.000 0.507 508 S N 0.328 116.190 115.700 0.269 0.000 2.735 508 S HA 0.040 4.510 4.470 -0.000 0.000 0.279 508 S C -0.101 174.583 174.600 0.140 0.000 0.989 508 S CA -0.706 57.616 58.200 0.205 0.000 0.883 508 S CB 0.760 64.066 63.200 0.177 0.000 1.117 508 S HN 0.349 nan 8.310 nan 0.000 0.458 509 N N 1.316 120.087 118.700 0.119 0.000 2.149 509 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 509 N C 0.963 176.522 175.510 0.080 0.000 1.019 509 N CA 1.860 54.961 53.050 0.085 0.000 0.857 509 N CB -0.662 37.866 38.487 0.069 0.000 0.997 509 N HN 0.658 nan 8.380 nan 0.000 0.426 510 D N 0.272 120.756 120.400 0.140 0.000 2.144 510 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 510 D C 2.026 178.464 176.300 0.231 0.000 0.984 510 D CA 0.553 54.710 54.000 0.261 0.000 0.834 510 D CB -0.135 40.844 40.800 0.298 0.000 0.955 510 D HN 0.057 nan 8.370 nan 0.000 0.465 511 V N 1.079 121.080 119.914 0.146 0.000 2.427 511 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 511 V C 2.499 178.593 176.094 -0.000 0.000 1.051 511 V CA 1.716 64.093 62.300 0.128 0.000 1.048 511 V CB -0.826 31.061 31.823 0.107 0.000 0.666 511 V HN 0.195 nan 8.190 nan 0.000 0.456 512 T N 0.723 115.253 114.554 -0.041 0.000 2.746 512 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 512 T C 1.908 176.454 174.700 -0.256 0.000 1.039 512 T CA 1.779 63.782 62.100 -0.161 0.000 1.142 512 T CB -0.349 68.469 68.868 -0.083 0.000 0.866 512 T HN 0.297 nan 8.240 nan 0.000 0.444 513 L N 1.602 122.715 121.223 -0.183 0.000 2.046 513 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 513 L C 2.613 179.375 176.870 -0.180 0.000 1.077 513 L CA 1.857 56.566 54.840 -0.219 0.000 0.747 513 L CB -1.164 40.716 42.059 -0.298 0.000 0.896 513 L HN 0.226 nan 8.230 nan 0.000 0.432 514 A N -0.552 122.220 122.820 -0.082 0.000 1.940 514 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 514 A C 2.288 179.721 177.584 -0.252 0.000 1.176 514 A CA 1.941 53.988 52.037 0.017 0.000 0.631 514 A CB -1.049 18.107 19.000 0.259 0.000 0.814 514 A HN 0.720 nan 8.150 nan 0.000 0.446 515 N N -1.311 116.965 118.700 -0.706 0.000 2.142 515 N HA -0.201 4.538 4.740 -0.000 0.000 0.186 515 N C 1.637 176.748 175.510 -0.665 0.000 1.023 515 N CA 1.246 53.570 53.050 -1.210 0.000 0.852 515 N CB -0.303 37.413 38.487 -1.285 0.000 0.998 515 N HN 0.672 nan 8.380 nan 0.000 0.424 516 H N -0.133 118.653 119.070 -0.473 0.000 2.462 516 H HA 0.019 4.575 4.556 -0.000 0.000 0.292 516 H C 1.989 177.240 175.328 -0.129 0.000 1.049 516 H CA 0.721 56.578 56.048 -0.319 0.000 1.334 516 H CB 0.198 29.695 29.762 -0.442 0.000 1.404 516 H HN 0.313 nan 8.280 nan 0.000 0.544 517 M N 0.633 120.233 119.600 -0.001 0.000 2.213 517 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 517 M C 2.255 178.666 176.300 0.185 0.000 1.062 517 M CA 1.090 56.444 55.300 0.091 0.000 1.105 517 M CB -0.599 32.001 32.600 0.001 0.000 1.385 517 M HN 0.331 nan 8.290 nan 0.000 0.417 518 E N 0.588 120.819 120.200 0.053 0.000 2.046 518 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 518 E C 1.892 178.514 176.600 0.037 0.000 0.982 518 E CA 1.522 57.963 56.400 0.068 0.000 0.800 518 E CB -0.036 29.689 29.700 0.042 0.000 0.756 518 E HN 0.356 nan 8.360 nan 0.000 0.449 519 A N 0.792 123.593 122.820 -0.032 0.000 1.940 519 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 519 A C 2.252 179.850 177.584 0.024 0.000 1.176 519 A CA 1.735 53.756 52.037 -0.027 0.000 0.631 519 A CB -0.893 18.056 19.000 -0.086 0.000 0.814 519 A HN 0.375 nan 8.150 nan 0.000 0.446 520 G N -0.768 108.077 108.800 0.075 0.000 3.383 520 G HA2 0.437 4.397 3.960 -0.000 0.000 0.251 520 G HA3 0.437 4.397 3.960 -0.000 0.000 0.251 520 G C 0.588 175.446 174.900 -0.070 0.000 1.203 520 G CA 0.525 45.665 45.100 0.068 0.000 0.852 520 G HN 0.709 nan 8.290 nan 0.000 0.531 521 G N -0.208 108.565 108.800 -0.045 0.000 2.568 521 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 521 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 521 G C -0.576 174.240 174.900 -0.140 0.000 1.347 521 G CA -0.763 44.232 45.100 -0.176 0.000 1.039 521 G HN 0.206 nan 8.290 nan 0.000 0.523 522 K N -0.452 119.887 120.400 -0.102 0.000 2.316 522 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 522 K C -0.165 176.432 176.600 -0.005 0.000 0.934 522 K CA -0.661 55.593 56.287 -0.054 0.000 0.802 522 K CB 2.237 34.699 32.500 -0.063 0.000 1.171 522 K HN 0.608 nan 8.250 nan 0.000 0.426 523 A N 1.609 124.433 122.820 0.007 0.000 2.550 523 A HA 0.258 4.578 4.320 -0.000 0.000 0.263 523 A C 1.064 178.666 177.584 0.029 0.000 1.065 523 A CA 1.278 53.331 52.037 0.026 0.000 0.786 523 A CB -1.277 17.738 19.000 0.025 0.000 0.985 523 A HN 0.985 nan 8.150 nan 0.000 0.518 524 G N 2.619 111.444 108.800 0.041 0.000 2.182 524 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.248 524 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.248 524 G C 0.076 174.997 174.900 0.035 0.000 1.042 524 G CA 0.510 45.634 45.100 0.040 0.000 0.775 524 G HN 1.027 nan 8.290 nan 0.000 0.501 525 R N -1.284 119.238 120.500 0.037 0.000 2.774 525 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 525 R C -0.424 175.911 176.300 0.058 0.000 1.000 525 R CA -1.140 54.985 56.100 0.041 0.000 0.906 525 R CB 1.477 31.798 30.300 0.035 0.000 1.227 525 R HN 0.153 nan 8.270 nan 0.000 0.468 526 I N 1.908 122.516 120.570 0.063 0.000 2.297 526 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 526 I C 0.165 176.374 176.117 0.153 0.000 1.033 526 I CA -0.234 61.112 61.300 0.077 0.000 1.253 526 I CB 0.622 38.632 38.000 0.015 0.000 1.396 526 I HN 0.335 nan 8.210 nan 0.000 0.476 527 H N 8.022 127.122 119.070 0.049 0.000 2.640 527 H HA 0.487 5.042 4.556 -0.000 0.000 0.297 527 H C -0.614 174.767 175.328 0.088 0.000 1.073 527 H CA -0.710 55.378 56.048 0.066 0.000 1.305 527 H CB 1.040 30.834 29.762 0.054 0.000 1.404 527 H HN 0.633 nan 8.280 nan 0.000 0.459 528 I N 2.132 122.704 120.570 0.004 0.000 2.910 528 I HA 0.505 4.675 4.170 -0.000 0.000 0.310 528 I C 0.036 176.170 176.117 0.029 0.000 1.043 528 I CA -0.819 60.490 61.300 0.014 0.000 1.053 528 I CB 2.308 40.353 38.000 0.075 0.000 1.242 528 I HN 0.416 nan 8.210 nan 0.000 0.452 529 T N -0.039 114.587 114.554 0.121 0.000 2.912 529 T HA 0.330 4.679 4.350 -0.000 0.000 0.280 529 T C 0.712 175.618 174.700 0.345 0.000 0.989 529 T CA -0.616 61.598 62.100 0.189 0.000 0.995 529 T CB 1.748 70.754 68.868 0.230 0.000 1.077 529 T HN 0.887 nan 8.240 nan 0.000 0.531 530 K N 0.114 120.748 120.400 0.391 0.000 2.097 530 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 530 K C 2.408 179.117 176.600 0.182 0.000 1.050 530 K CA 1.112 57.641 56.287 0.404 0.000 0.938 530 K CB -0.809 31.923 32.500 0.387 0.000 0.718 530 K HN 0.707 nan 8.250 nan 0.000 0.442 531 A N 0.527 123.470 122.820 0.205 0.000 1.883 531 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 531 A C 2.181 179.855 177.584 0.151 0.000 1.186 531 A CA 2.301 54.432 52.037 0.157 0.000 0.624 531 A CB -1.093 18.061 19.000 0.257 0.000 0.822 531 A HN 0.409 nan 8.150 nan 0.000 0.444 532 T N -0.203 114.460 114.554 0.180 0.000 2.821 532 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 532 T C 1.789 176.537 174.700 0.080 0.000 1.046 532 T CA 1.382 63.579 62.100 0.162 0.000 1.139 532 T CB -0.307 68.627 68.868 0.110 0.000 0.871 532 T HN 0.304 nan 8.240 nan 0.000 0.454 533 L N 2.081 123.313 121.223 0.014 0.000 2.131 533 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 533 L C 2.434 179.239 176.870 -0.108 0.000 1.092 533 L CA 1.792 56.568 54.840 -0.106 0.000 0.759 533 L CB -0.788 41.093 42.059 -0.297 0.000 0.903 533 L HN 0.290 nan 8.230 nan 0.000 0.435 534 S N -2.401 113.232 115.700 -0.111 0.000 2.481 534 S HA -0.137 4.332 4.470 -0.000 0.000 0.231 534 S C 1.680 176.145 174.600 -0.225 0.000 0.996 534 S CA 0.727 58.814 58.200 -0.187 0.000 0.942 534 S CB -0.742 62.312 63.200 -0.245 0.000 0.768 534 S HN 0.522 nan 8.310 nan 0.000 0.520 535 Y N 1.084 121.334 120.300 -0.083 0.000 2.497 535 Y HA 0.441 4.990 4.550 -0.000 0.000 0.265 535 Y C 1.833 177.601 175.900 -0.221 0.000 1.111 535 Y CA -0.387 57.634 58.100 -0.132 0.000 1.288 535 Y CB -0.175 38.182 38.460 -0.172 0.000 1.082 535 Y HN 0.203 nan 8.280 nan 0.000 0.536 536 L N -0.094 121.068 121.223 -0.102 0.000 2.376 536 L HA -0.149 4.190 4.340 -0.000 0.000 0.219 536 L C 0.290 177.137 176.870 -0.039 0.000 1.133 536 L CA 0.951 55.651 54.840 -0.233 0.000 0.816 536 L CB -0.661 41.344 42.059 -0.090 0.000 0.933 536 L HN 0.383 nan 8.230 nan 0.000 0.449 537 N N -0.372 118.333 118.700 0.009 0.000 2.714 537 N HA -0.211 4.528 4.740 -0.000 0.000 0.250 537 N C 0.713 176.240 175.510 0.028 0.000 1.117 537 N CA 0.138 53.215 53.050 0.045 0.000 0.719 537 N CB -1.206 37.350 38.487 0.115 0.000 1.081 537 N HN 0.559 nan 8.380 nan 0.000 0.557 538 G N -0.062 108.740 108.800 0.003 0.000 2.333 538 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.296 538 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.296 538 G C -0.006 174.881 174.900 -0.022 0.000 1.059 538 G CA 0.470 45.563 45.100 -0.012 0.000 1.050 538 G HN 0.532 nan 8.290 nan 0.000 0.508 539 D N -1.417 118.967 120.400 -0.026 0.000 2.441 539 D HA 0.261 4.901 4.640 -0.000 0.000 0.210 539 D C 0.360 176.386 176.300 -0.455 0.000 1.102 539 D CA 0.508 54.381 54.000 -0.212 0.000 0.840 539 D CB 0.346 41.010 40.800 -0.226 0.000 0.990 539 D HN 0.575 nan 8.370 nan 0.000 0.505 540 Y N 0.720 121.013 120.300 -0.013 0.000 2.462 540 Y HA 0.373 4.923 4.550 -0.000 0.000 0.346 540 Y C 0.174 176.060 175.900 -0.024 0.000 0.976 540 Y CA -1.086 57.007 58.100 -0.012 0.000 1.044 540 Y CB 1.573 40.023 38.460 -0.016 0.000 1.230 540 Y HN -0.344 nan 8.280 nan 0.000 0.455 541 E N 2.653 122.936 120.200 0.137 0.000 2.194 541 E HA 0.447 4.797 4.350 -0.000 0.000 0.284 541 E C -0.683 175.973 176.600 0.094 0.000 1.035 541 E CA -0.571 55.877 56.400 0.080 0.000 0.836 541 E CB 1.216 30.951 29.700 0.059 0.000 1.070 541 E HN 0.473 nan 8.360 nan 0.000 0.401 542 V N 0.401 120.356 119.914 0.068 0.000 3.204 542 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 542 V C -0.444 175.731 176.094 0.136 0.000 1.160 542 V CA -0.856 61.506 62.300 0.102 0.000 1.044 542 V CB 1.827 33.691 31.823 0.068 0.000 1.136 542 V HN 0.791 nan 8.190 nan 0.000 0.455 543 E N -0.263 120.058 120.200 0.201 0.000 2.433 543 E HA 0.626 4.976 4.350 -0.000 0.000 0.278 543 E C -3.253 173.489 176.600 0.237 0.000 0.976 543 E CA -2.452 54.059 56.400 0.185 0.000 0.793 543 E CB 1.716 31.487 29.700 0.117 0.000 1.311 543 E HN 0.438 nan 8.360 nan 0.000 0.460 544 P HA -0.018 nan 4.420 nan 0.000 0.260 544 P C 0.440 177.763 177.300 0.038 0.000 1.172 544 P CA 0.727 63.868 63.100 0.068 0.000 0.760 544 P CB 0.737 32.460 31.700 0.038 0.000 0.773 545 G N 1.982 110.764 108.800 -0.030 0.000 2.396 545 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 545 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 545 G C 0.341 175.262 174.900 0.035 0.000 1.166 545 G CA 0.525 45.670 45.100 0.075 0.000 0.793 545 G HN 0.605 nan 8.290 nan 0.000 0.533 546 C N 0.058 119.349 119.300 -0.014 0.000 4.432 546 C HA -0.168 4.292 4.460 -0.000 0.000 0.294 546 C C 2.380 177.377 174.990 0.013 0.000 1.398 546 C CA -0.182 58.828 59.018 -0.014 0.000 1.988 546 C CB -2.104 25.625 27.740 -0.018 0.000 1.251 546 C HN 0.651 nan 8.230 nan 0.000 0.791 547 G N 0.636 109.488 108.800 0.087 0.000 2.448 547 G HA2 0.140 4.099 3.960 -0.000 0.000 0.219 547 G HA3 0.140 4.099 3.960 -0.000 0.000 0.219 547 G C 1.500 176.447 174.900 0.078 0.000 1.127 547 G CA 1.104 46.292 45.100 0.146 0.000 0.766 547 G HN 0.955 nan 8.290 nan 0.000 0.552 548 G N 1.381 110.203 108.800 0.036 0.000 2.442 548 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 548 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 548 G C 1.533 176.440 174.900 0.012 0.000 1.141 548 G CA 1.113 46.222 45.100 0.016 0.000 0.763 548 G HN 0.672 nan 8.290 nan 0.000 0.554 549 E N -0.557 119.646 120.200 0.005 0.000 2.489 549 E HA 0.169 4.519 4.350 -0.000 0.000 0.193 549 E C 2.098 178.700 176.600 0.003 0.000 1.057 549 E CA -0.106 56.294 56.400 0.001 0.000 0.866 549 E CB 0.143 29.840 29.700 -0.007 0.000 0.916 549 E HN 0.386 nan 8.360 nan 0.000 0.500 550 R N 0.133 120.639 120.500 0.011 0.000 2.316 550 R HA 0.164 4.504 4.340 -0.000 0.000 0.201 550 R C -0.000 176.320 176.300 0.034 0.000 0.888 550 R CA 0.065 56.170 56.100 0.007 0.000 1.041 550 R CB 0.652 30.938 30.300 -0.024 0.000 1.115 550 R HN 0.003 nan 8.270 nan 0.000 0.559 551 N N -0.406 118.329 118.700 0.059 0.000 2.371 551 N HA 0.140 4.880 4.740 -0.000 0.000 0.291 551 N C -0.140 175.423 175.510 0.088 0.000 1.053 551 N CA 0.150 53.255 53.050 0.093 0.000 0.870 551 N CB 2.145 40.715 38.487 0.139 0.000 1.503 551 N HN 0.051 nan 8.380 nan 0.000 0.485 552 A N 3.511 126.381 122.820 0.082 0.000 1.978 552 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 552 A C 1.628 179.238 177.584 0.043 0.000 1.170 552 A CA 1.196 53.262 52.037 0.048 0.000 0.636 552 A CB -0.719 18.306 19.000 0.042 0.000 0.810 552 A HN 0.811 nan 8.150 nan 0.000 0.448 553 Y N 0.514 120.772 120.300 -0.070 0.000 2.163 553 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 553 Y C 1.977 177.871 175.900 -0.009 0.000 1.136 553 Y CA 1.863 59.883 58.100 -0.132 0.000 1.147 553 Y CB -0.231 37.861 38.460 -0.613 0.000 0.987 553 Y HN 0.227 nan 8.280 nan 0.000 0.509 554 L N 0.229 121.561 121.223 0.182 0.000 2.083 554 L HA -0.235 4.104 4.340 -0.000 0.000 0.209 554 L C 2.527 179.411 176.870 0.023 0.000 1.083 554 L CA 1.892 56.801 54.840 0.115 0.000 0.752 554 L CB -0.584 41.543 42.059 0.115 0.000 0.899 554 L HN 0.178 nan 8.230 nan 0.000 0.433 555 K N 0.891 121.287 120.400 -0.006 0.000 1.991 555 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 555 K C 1.930 178.464 176.600 -0.110 0.000 1.045 555 K CA 1.444 57.703 56.287 -0.046 0.000 0.937 555 K CB -0.028 32.449 32.500 -0.038 0.000 0.720 555 K HN 0.134 nan 8.250 nan 0.000 0.438 556 E N -0.546 119.545 120.200 -0.182 0.000 2.273 556 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 556 E C 1.071 177.374 176.600 -0.495 0.000 1.002 556 E CA 1.472 57.671 56.400 -0.334 0.000 0.828 556 E CB -0.034 29.413 29.700 -0.422 0.000 0.747 556 E HN 0.475 nan 8.360 nan 0.000 0.491 557 H N -1.385 117.532 119.070 -0.256 0.000 2.549 557 H HA 0.261 4.817 4.556 -0.000 0.000 0.279 557 H C 0.021 175.267 175.328 -0.136 0.000 1.018 557 H CA 0.232 56.136 56.048 -0.239 0.000 1.175 557 H CB 0.714 30.258 29.762 -0.362 0.000 1.485 557 H HN -0.081 nan 8.280 nan 0.000 0.543 558 S N 0.801 116.473 115.700 -0.046 0.000 3.641 558 S HA -0.140 4.330 4.470 -0.000 0.000 0.346 558 S C 0.031 174.623 174.600 -0.012 0.000 1.074 558 S CA 0.134 58.315 58.200 -0.031 0.000 1.026 558 S CB -1.390 61.792 63.200 -0.029 0.000 0.908 558 S HN 0.314 nan 8.310 nan 0.000 0.479 559 I N 1.889 122.454 120.570 -0.008 0.000 2.416 559 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 559 I C 0.943 177.028 176.117 -0.054 0.000 1.051 559 I CA 0.129 61.420 61.300 -0.015 0.000 1.375 559 I CB 0.531 38.524 38.000 -0.012 0.000 1.407 559 I HN 0.252 nan 8.210 nan 0.000 0.516 560 E N 4.931 125.089 120.200 -0.070 0.000 2.089 560 E HA 0.247 4.597 4.350 -0.000 0.000 0.284 560 E C -0.007 176.376 176.600 -0.362 0.000 1.023 560 E CA -0.307 55.976 56.400 -0.196 0.000 0.819 560 E CB 1.119 30.744 29.700 -0.125 0.000 1.076 560 E HN 0.659 nan 8.360 nan 0.000 0.396 561 T N -0.023 114.257 114.554 -0.456 0.000 2.936 561 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 561 T C -0.308 173.926 174.700 -0.776 0.000 1.003 561 T CA -0.594 61.237 62.100 -0.448 0.000 1.005 561 T CB 0.804 69.553 68.868 -0.199 0.000 1.097 561 T HN 0.200 nan 8.240 nan 0.000 0.532 562 F N -0.927 119.052 119.950 0.049 0.000 2.664 562 F HA 0.667 5.194 4.527 -0.000 0.000 0.317 562 F C -0.830 175.071 175.800 0.167 0.000 1.108 562 F CA -1.392 56.666 58.000 0.097 0.000 0.957 562 F CB 2.004 41.035 39.000 0.051 0.000 1.365 562 F HN 0.438 nan 8.300 nan 0.000 0.475 563 L N 2.668 124.093 121.223 0.336 0.000 2.406 563 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 563 L C -0.742 176.226 176.870 0.164 0.000 0.982 563 L CA -0.498 54.480 54.840 0.230 0.000 0.843 563 L CB 1.627 43.783 42.059 0.162 0.000 1.225 563 L HN 0.476 nan 8.230 nan 0.000 0.412 564 I N 3.831 124.473 120.570 0.119 0.000 2.648 564 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 564 I C 0.422 176.588 176.117 0.082 0.000 1.153 564 I CA 0.106 61.453 61.300 0.078 0.000 1.426 564 I CB 0.558 38.556 38.000 -0.002 0.000 1.381 564 I HN 0.430 nan 8.210 nan 0.000 0.571 565 L N 0.000 121.279 121.223 0.094 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.889 54.840 0.082 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