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 1cs4_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 0.000 176.278 176.300 -0.036 0.000 1.140 377 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 377 M CB 0.000 32.610 32.600 0.017 0.000 1.302 378 M N 0.656 120.254 119.600 -0.003 0.000 2.066 378 M HA 0.181 4.661 4.480 -0.000 0.000 0.259 378 M C 0.447 176.633 176.300 -0.189 0.000 1.074 378 M CA 1.830 57.079 55.300 -0.085 0.000 1.114 378 M CB -0.961 31.632 32.600 -0.012 0.000 1.306 378 M HN 0.687 nan 8.290 nan 0.000 0.411 379 F N -0.701 119.205 119.950 -0.073 0.000 2.378 379 F HA 0.269 4.796 4.527 -0.000 0.000 0.325 379 F C 0.826 176.586 175.800 -0.067 0.000 1.097 379 F CA -0.816 57.151 58.000 -0.055 0.000 1.079 379 F CB 0.246 39.234 39.000 -0.020 0.000 1.240 379 F HN 0.114 nan 8.300 nan 0.000 0.519 380 H N 0.328 119.512 119.070 0.191 0.000 2.690 380 H HA 0.170 4.726 4.556 0.000 0.000 0.365 380 H C -0.281 175.102 175.328 0.092 0.000 1.142 380 H CA -0.060 56.064 56.048 0.127 0.000 1.417 380 H CB 0.531 30.372 29.762 0.132 0.000 1.446 380 H HN 0.335 nan 8.280 nan 0.000 0.599 381 K N 2.051 122.556 120.400 0.174 0.000 2.416 381 K HA 0.088 4.407 4.320 -0.000 0.000 0.283 381 K C -0.168 176.351 176.600 -0.136 0.000 1.037 381 K CA 0.148 56.407 56.287 -0.046 0.000 0.995 381 K CB 0.638 33.046 32.500 -0.152 0.000 0.938 381 K HN 0.402 nan 8.250 nan 0.000 0.475 382 I N 3.604 124.051 120.570 -0.205 0.000 2.331 382 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 382 I C -0.832 175.095 176.117 -0.316 0.000 0.998 382 I CA -0.788 60.405 61.300 -0.178 0.000 1.267 382 I CB 0.478 38.394 38.000 -0.140 0.000 1.386 382 I HN 0.559 nan 8.210 nan 0.000 0.476 383 Y N 7.929 128.180 120.300 -0.083 0.000 2.849 383 Y HA 0.489 5.039 4.550 0.000 0.000 0.356 383 Y C -0.116 175.735 175.900 -0.081 0.000 1.236 383 Y CA -0.280 57.762 58.100 -0.097 0.000 1.508 383 Y CB -0.027 38.284 38.460 -0.249 0.000 1.619 383 Y HN 0.300 nan 8.280 nan 0.000 0.513 384 I N 1.989 122.584 120.570 0.042 0.000 2.686 384 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 384 I C -1.135 175.058 176.117 0.126 0.000 1.114 384 I CA -1.025 60.329 61.300 0.091 0.000 1.038 384 I CB 2.668 40.674 38.000 0.009 0.000 1.238 384 I HN 0.259 nan 8.210 nan 0.000 0.420 385 Q N 4.608 124.534 119.800 0.210 0.000 2.359 385 Q HA 0.523 4.863 4.340 -0.000 0.000 0.274 385 Q C -1.369 174.759 176.000 0.213 0.000 1.074 385 Q CA -1.144 54.771 55.803 0.186 0.000 0.810 385 Q CB 3.022 31.850 28.738 0.149 0.000 1.342 385 Q HN 0.433 nan 8.270 nan 0.000 0.427 386 K N 1.306 121.738 120.400 0.053 0.000 2.218 386 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 386 K C -1.407 175.046 176.600 -0.244 0.000 1.022 386 K CA -0.225 55.950 56.287 -0.188 0.000 0.946 386 K CB 0.643 32.971 32.500 -0.285 0.000 1.000 386 K HN 0.731 nan 8.250 nan 0.000 0.468 387 H N 1.499 120.485 119.070 -0.141 0.000 3.018 387 H HA 0.218 4.774 4.556 -0.000 0.000 0.334 387 H C -1.136 174.127 175.328 -0.107 0.000 0.983 387 H CA -0.662 55.332 56.048 -0.089 0.000 1.363 387 H CB 1.259 30.986 29.762 -0.059 0.000 1.668 387 H HN 0.613 nan 8.280 nan 0.000 0.513 388 D N 2.320 122.720 120.400 -0.001 0.000 2.340 388 D HA 0.091 4.731 4.640 -0.000 0.000 0.251 388 D C -0.061 176.211 176.300 -0.047 0.000 1.080 388 D CA -0.340 53.648 54.000 -0.020 0.000 0.971 388 D CB 0.881 41.676 40.800 -0.007 0.000 1.137 388 D HN 0.629 nan 8.370 nan 0.000 0.475 389 N N 0.038 118.688 118.700 -0.084 0.000 2.708 389 N HA -0.161 4.579 4.740 -0.000 0.000 0.255 389 N C -0.424 174.704 175.510 -0.637 0.000 1.046 389 N CA 0.490 53.401 53.050 -0.233 0.000 0.715 389 N CB -1.462 37.019 38.487 -0.009 0.000 0.895 389 N HN 0.295 nan 8.380 nan 0.000 0.545 390 V N -3.550 115.998 119.914 -0.610 0.000 3.074 390 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 390 V C 0.317 176.074 176.094 -0.561 0.000 1.117 390 V CA -0.772 61.142 62.300 -0.642 0.000 1.014 390 V CB 2.571 34.219 31.823 -0.292 0.000 1.057 390 V HN 0.118 nan 8.190 nan 0.000 0.438 391 S N 1.810 117.294 115.700 -0.359 0.000 2.500 391 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 391 S C -0.794 173.764 174.600 -0.070 0.000 1.092 391 S CA -0.322 57.784 58.200 -0.156 0.000 1.030 391 S CB 1.250 64.445 63.200 -0.008 0.000 1.031 391 S HN 0.652 nan 8.310 nan 0.000 0.483 392 I N 2.863 123.431 120.570 -0.003 0.000 2.406 392 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 392 I C -0.584 175.589 176.117 0.093 0.000 0.999 392 I CA -0.331 60.994 61.300 0.042 0.000 1.124 392 I CB 1.416 39.497 38.000 0.135 0.000 1.289 392 I HN 0.481 nan 8.210 nan 0.000 0.441 393 L N 6.230 127.461 121.223 0.014 0.000 2.322 393 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 393 L C -1.609 175.254 176.870 -0.011 0.000 1.014 393 L CA -0.369 54.504 54.840 0.055 0.000 0.815 393 L CB 1.142 43.211 42.059 0.018 0.000 1.247 393 L HN 0.403 nan 8.230 nan 0.000 0.421 394 F N 3.624 123.620 119.950 0.078 0.000 2.520 394 F HA 0.758 5.285 4.527 -0.000 0.000 0.322 394 F C 0.106 175.963 175.800 0.094 0.000 1.103 394 F CA -0.397 57.651 58.000 0.080 0.000 0.926 394 F CB 2.227 41.212 39.000 -0.025 0.000 1.154 394 F HN 0.518 nan 8.300 nan 0.000 0.453 395 A N 2.757 125.764 122.820 0.312 0.000 2.393 395 A HA 0.678 4.998 4.320 -0.000 0.000 0.306 395 A C -1.863 175.877 177.584 0.261 0.000 1.050 395 A CA -0.537 51.651 52.037 0.251 0.000 0.724 395 A CB 1.670 20.809 19.000 0.232 0.000 1.248 395 A HN 0.741 nan 8.150 nan 0.000 0.424 396 D N 1.276 121.792 120.400 0.194 0.000 2.934 396 D HA 0.450 5.090 4.640 -0.000 0.000 0.230 396 D C -0.630 175.742 176.300 0.120 0.000 1.204 396 D CA -0.470 53.618 54.000 0.146 0.000 0.873 396 D CB 1.024 41.883 40.800 0.099 0.000 1.645 396 D HN 0.354 nan 8.370 nan 0.000 0.502 397 I N 2.478 123.101 120.570 0.089 0.000 2.556 397 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 397 I C 0.756 176.946 176.117 0.122 0.000 1.114 397 I CA 0.181 61.539 61.300 0.095 0.000 1.418 397 I CB 0.715 38.754 38.000 0.064 0.000 1.394 397 I HN 0.572 nan 8.210 nan 0.000 0.552 398 E N 4.390 124.657 120.200 0.111 0.000 2.259 398 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 398 E C 0.792 177.462 176.600 0.118 0.000 1.037 398 E CA 0.039 56.498 56.400 0.098 0.000 0.854 398 E CB 0.599 30.340 29.700 0.069 0.000 1.051 398 E HN 0.850 nan 8.360 nan 0.000 0.409 399 G N 4.638 113.507 108.800 0.115 0.000 2.295 399 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.287 399 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.287 399 G C 0.175 175.164 174.900 0.149 0.000 1.055 399 G CA 0.422 45.585 45.100 0.105 0.000 0.922 399 G HN 0.671 nan 8.290 nan 0.000 0.503 400 F N 0.871 120.841 119.950 0.033 0.000 2.134 400 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 400 F C 2.552 178.369 175.800 0.029 0.000 1.097 400 F CA 2.522 60.544 58.000 0.037 0.000 1.264 400 F CB -0.390 38.644 39.000 0.056 0.000 1.001 400 F HN 0.206 nan 8.300 nan 0.000 0.479 401 T N -1.155 113.375 114.554 -0.039 0.000 2.833 401 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 401 T C 2.284 176.898 174.700 -0.144 0.000 1.054 401 T CA 1.491 63.501 62.100 -0.150 0.000 1.135 401 T CB -0.539 68.316 68.868 -0.022 0.000 0.869 401 T HN 0.323 nan 8.240 nan 0.000 0.466 402 S N 0.624 116.281 115.700 -0.071 0.000 2.368 402 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 402 S C 1.943 176.496 174.600 -0.079 0.000 1.029 402 S CA 0.609 58.777 58.200 -0.053 0.000 0.988 402 S CB -0.402 62.790 63.200 -0.012 0.000 0.838 402 S HN 0.280 nan 8.310 nan 0.000 0.462 403 L N 2.106 123.276 121.223 -0.088 0.000 1.994 403 L HA 0.180 4.520 4.340 -0.000 0.000 0.208 403 L C 2.495 179.271 176.870 -0.155 0.000 1.071 403 L CA 2.268 57.057 54.840 -0.085 0.000 0.745 403 L CB -1.353 40.698 42.059 -0.014 0.000 0.892 403 L HN 0.332 nan 8.230 nan 0.000 0.431 404 A N -2.187 120.438 122.820 -0.326 0.000 2.172 404 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 404 A C 2.438 179.902 177.584 -0.201 0.000 1.154 404 A CA 1.419 53.257 52.037 -0.332 0.000 0.701 404 A CB -0.718 17.902 19.000 -0.634 0.000 0.789 404 A HN 0.490 nan 8.150 nan 0.000 0.465 405 S N -1.273 114.328 115.700 -0.165 0.000 2.496 405 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 405 S C 1.892 176.450 174.600 -0.071 0.000 0.996 405 S CA 1.005 59.143 58.200 -0.103 0.000 0.927 405 S CB -0.153 62.995 63.200 -0.086 0.000 0.774 405 S HN 0.735 nan 8.310 nan 0.000 0.524 406 Q N 0.173 119.931 119.800 -0.070 0.000 2.252 406 Q HA 0.134 4.474 4.340 -0.000 0.000 0.195 406 Q C 1.447 177.423 176.000 -0.041 0.000 0.974 406 Q CA 0.808 56.583 55.803 -0.047 0.000 0.846 406 Q CB -0.190 28.524 28.738 -0.038 0.000 0.943 406 Q HN 0.740 nan 8.270 nan 0.000 0.516 407 C N 0.377 119.651 119.300 -0.044 0.000 2.563 407 C HA 0.484 4.944 4.460 -0.000 0.000 0.358 407 C C 1.054 176.023 174.990 -0.035 0.000 1.336 407 C CA -0.986 58.011 59.018 -0.034 0.000 2.454 407 C CB 0.443 28.165 27.740 -0.029 0.000 2.448 407 C HN 0.291 nan 8.230 nan 0.000 0.670 408 T N 0.082 114.621 114.554 -0.024 0.000 2.856 408 T HA 0.376 4.726 4.350 -0.000 0.000 0.306 408 T C 1.254 175.943 174.700 -0.018 0.000 1.062 408 T CA 0.386 62.474 62.100 -0.020 0.000 1.083 408 T CB 0.559 69.419 68.868 -0.013 0.000 0.984 408 T HN 1.280 nan 8.240 nan 0.000 0.542 409 A N 2.583 125.394 122.820 -0.014 0.000 2.019 409 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 409 A C 2.268 179.856 177.584 0.006 0.000 1.164 409 A CA 1.952 53.986 52.037 -0.004 0.000 0.644 409 A CB -0.793 18.207 19.000 0.001 0.000 0.805 409 A HN 0.966 nan 8.150 nan 0.000 0.449 410 Q N -0.407 119.395 119.800 0.002 0.000 2.016 410 Q HA -0.215 4.124 4.340 -0.000 0.000 0.200 410 Q C 2.123 178.124 176.000 0.002 0.000 0.978 410 Q CA 1.687 57.492 55.803 0.004 0.000 0.833 410 Q CB -0.246 28.493 28.738 0.000 0.000 0.895 410 Q HN 0.782 nan 8.270 nan 0.000 0.427 411 E N 0.057 120.255 120.200 -0.004 0.000 2.085 411 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 411 E C 2.142 178.739 176.600 -0.006 0.000 0.994 411 E CA 1.179 57.574 56.400 -0.008 0.000 0.801 411 E CB -0.151 29.542 29.700 -0.012 0.000 0.743 411 E HN 0.360 nan 8.360 nan 0.000 0.453 412 L N 0.464 121.689 121.223 0.003 0.000 2.012 412 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 412 L C 2.277 179.170 176.870 0.039 0.000 1.073 412 L CA 1.517 56.371 54.840 0.024 0.000 0.748 412 L CB -0.412 41.662 42.059 0.026 0.000 0.891 412 L HN 0.048 nan 8.230 nan 0.000 0.431 413 V N -0.416 119.521 119.914 0.039 0.000 2.515 413 V HA -0.291 3.828 4.120 -0.000 0.000 0.250 413 V C 2.484 178.581 176.094 0.004 0.000 1.058 413 V CA 2.074 64.399 62.300 0.041 0.000 1.064 413 V CB -0.655 31.196 31.823 0.047 0.000 0.675 413 V HN 0.472 nan 8.190 nan 0.000 0.461 414 M N -0.345 119.249 119.600 -0.009 0.000 2.132 414 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 414 M C 2.294 178.558 176.300 -0.061 0.000 1.065 414 M CA 1.938 57.221 55.300 -0.028 0.000 1.122 414 M CB -0.738 31.849 32.600 -0.022 0.000 1.365 414 M HN 0.304 nan 8.290 nan 0.000 0.411 415 T N 1.003 115.518 114.554 -0.065 0.000 2.821 415 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 415 T C 1.720 176.295 174.700 -0.207 0.000 1.046 415 T CA 1.044 63.081 62.100 -0.107 0.000 1.139 415 T CB -0.113 68.713 68.868 -0.070 0.000 0.871 415 T HN 0.112 nan 8.240 nan 0.000 0.454 416 L N 1.574 122.679 121.223 -0.196 0.000 2.072 416 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 416 L C 2.299 178.944 176.870 -0.376 0.000 1.079 416 L CA 1.253 55.860 54.840 -0.389 0.000 0.752 416 L CB -0.829 41.150 42.059 -0.134 0.000 0.906 416 L HN 0.165 nan 8.230 nan 0.000 0.436 417 N N -0.336 118.283 118.700 -0.135 0.000 2.188 417 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 417 N C 1.852 177.296 175.510 -0.109 0.000 1.018 417 N CA 1.073 54.090 53.050 -0.055 0.000 0.858 417 N CB 0.136 38.618 38.487 -0.008 0.000 0.989 417 N HN 0.286 nan 8.380 nan 0.000 0.426 418 E N -0.214 119.896 120.200 -0.151 0.000 2.072 418 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 418 E C 1.824 178.285 176.600 -0.231 0.000 0.985 418 E CA 0.717 57.029 56.400 -0.145 0.000 0.801 418 E CB -0.418 29.207 29.700 -0.126 0.000 0.750 418 E HN 0.341 nan 8.360 nan 0.000 0.452 419 L N -0.568 120.406 121.223 -0.415 0.000 2.023 419 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 419 L C 2.010 178.359 176.870 -0.867 0.000 1.073 419 L CA 1.678 56.097 54.840 -0.701 0.000 0.745 419 L CB -0.549 40.946 42.059 -0.941 0.000 0.900 419 L HN 0.242 nan 8.230 nan 0.000 0.435 420 F N -0.809 118.833 119.950 -0.513 0.000 2.407 420 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 420 F C 2.356 178.094 175.800 -0.104 0.000 1.097 420 F CA 0.280 58.070 58.000 -0.350 0.000 1.422 420 F CB -0.487 38.463 39.000 -0.083 0.000 1.067 420 F HN 0.223 nan 8.300 nan 0.000 0.539 421 A N 0.929 123.778 122.820 0.049 0.000 1.873 421 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 421 A C 2.225 179.854 177.584 0.075 0.000 1.186 421 A CA 1.116 53.192 52.037 0.065 0.000 0.616 421 A CB -0.522 18.490 19.000 0.020 0.000 0.823 421 A HN 0.260 nan 8.150 nan 0.000 0.442 422 R N -1.391 119.133 120.500 0.039 0.000 2.073 422 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 422 R C 1.880 178.320 176.300 0.233 0.000 1.134 422 R CA 1.533 57.694 56.100 0.102 0.000 0.952 422 R CB -0.556 29.797 30.300 0.087 0.000 0.850 422 R HN 0.482 nan 8.270 nan 0.000 0.433 423 F N 1.714 121.637 119.950 -0.046 0.000 2.126 423 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 423 F C 2.012 177.809 175.800 -0.005 0.000 1.096 423 F CA 1.058 58.976 58.000 -0.138 0.000 1.255 423 F CB -0.849 37.871 39.000 -0.466 0.000 0.997 423 F HN -0.012 nan 8.300 nan 0.000 0.479 424 D N 0.027 120.608 120.400 0.301 0.000 2.178 424 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 424 D C 2.142 178.510 176.300 0.115 0.000 0.980 424 D CA 1.090 55.223 54.000 0.222 0.000 0.842 424 D CB -0.188 40.719 40.800 0.178 0.000 0.948 424 D HN 0.289 nan 8.370 nan 0.000 0.472 425 K N -0.114 120.342 120.400 0.094 0.000 2.076 425 K HA 0.083 4.403 4.320 -0.000 0.000 0.204 425 K C 2.206 178.819 176.600 0.022 0.000 1.051 425 K CA 0.330 56.645 56.287 0.046 0.000 0.949 425 K CB 0.020 32.544 32.500 0.040 0.000 0.726 425 K HN 0.093 nan 8.250 nan 0.000 0.443 426 L N 0.714 121.955 121.223 0.030 0.000 2.191 426 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 426 L C 2.468 179.313 176.870 -0.041 0.000 1.103 426 L CA 0.794 55.623 54.840 -0.019 0.000 0.769 426 L CB -0.506 41.529 42.059 -0.041 0.000 0.908 426 L HN 0.204 nan 8.230 nan 0.000 0.438 427 A N 0.065 122.886 122.820 0.001 0.000 1.930 427 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 427 A C 2.542 180.105 177.584 -0.035 0.000 1.175 427 A CA 1.480 53.517 52.037 -0.000 0.000 0.627 427 A CB -0.501 18.540 19.000 0.068 0.000 0.815 427 A HN 0.368 nan 8.150 nan 0.000 0.443 428 A N -0.139 122.663 122.820 -0.030 0.000 1.929 428 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 428 A C 1.903 179.424 177.584 -0.105 0.000 1.176 428 A CA 1.503 53.514 52.037 -0.043 0.000 0.628 428 A CB -0.430 18.558 19.000 -0.021 0.000 0.816 428 A HN 0.613 nan 8.150 nan 0.000 0.444 429 E N 0.177 120.302 120.200 -0.124 0.000 2.072 429 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 429 E C 0.859 177.213 176.600 -0.409 0.000 0.985 429 E CA 1.030 57.313 56.400 -0.194 0.000 0.801 429 E CB -0.146 29.484 29.700 -0.116 0.000 0.750 429 E HN 0.516 nan 8.360 nan 0.000 0.452 430 N N 0.586 119.100 118.700 -0.310 0.000 2.370 430 N HA -0.041 4.699 4.740 -0.000 0.000 0.198 430 N C -0.620 174.721 175.510 -0.282 0.000 1.156 430 N CA 0.402 53.262 53.050 -0.316 0.000 0.839 430 N CB 0.259 38.669 38.487 -0.127 0.000 0.989 430 N HN 0.251 nan 8.380 nan 0.000 0.468 431 H N -2.109 116.959 119.070 -0.004 0.000 2.862 431 H HA -0.148 4.407 4.556 -0.000 0.000 0.290 431 H C -0.412 174.906 175.328 -0.017 0.000 1.211 431 H CA 0.287 56.330 56.048 -0.009 0.000 1.140 431 H CB -2.397 27.365 29.762 0.000 0.000 1.341 431 H HN 0.239 nan 8.280 nan 0.000 0.392 432 C N 1.243 120.559 119.300 0.026 0.000 2.382 432 C HA 0.532 4.992 4.460 -0.000 0.000 0.327 432 C C 0.807 175.779 174.990 -0.031 0.000 1.250 432 C CA -1.003 58.014 59.018 -0.001 0.000 1.707 432 C CB 1.475 29.208 27.740 -0.011 0.000 2.272 432 C HN 0.419 nan 8.230 nan 0.000 0.506 433 L N 4.959 126.145 121.223 -0.062 0.000 2.255 433 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 433 L C 0.466 177.250 176.870 -0.145 0.000 1.046 433 L CA 0.138 54.915 54.840 -0.104 0.000 0.816 433 L CB 0.089 42.071 42.059 -0.129 0.000 1.197 433 L HN 0.623 nan 8.230 nan 0.000 0.427 434 R N 4.335 124.738 120.500 -0.162 0.000 2.590 434 R HA 0.140 4.480 4.340 -0.000 0.000 0.274 434 R C 0.272 176.350 176.300 -0.371 0.000 1.061 434 R CA -0.142 55.783 56.100 -0.292 0.000 1.081 434 R CB 0.673 30.814 30.300 -0.265 0.000 0.984 434 R HN 0.754 nan 8.270 nan 0.000 0.448 435 I N 2.870 123.071 120.570 -0.616 0.000 3.313 435 I HA 0.065 4.235 4.170 -0.000 0.000 0.233 435 I C 0.677 176.400 176.117 -0.657 0.000 1.050 435 I CA 1.130 62.042 61.300 -0.647 0.000 1.499 435 I CB -0.888 36.498 38.000 -1.024 0.000 1.373 435 I HN 0.620 nan 8.210 nan 0.000 0.458 436 K N 0.547 120.368 120.400 -0.965 0.000 2.548 436 K HA 0.578 4.898 4.320 -0.000 0.000 0.282 436 K C -1.443 174.845 176.600 -0.519 0.000 1.006 436 K CA -0.681 55.260 56.287 -0.576 0.000 0.892 436 K CB 2.213 34.535 32.500 -0.297 0.000 1.499 436 K HN -0.009 nan 8.250 nan 0.000 0.433 437 I N 2.057 122.420 120.570 -0.345 0.000 2.355 437 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 437 I C -0.321 175.713 176.117 -0.138 0.000 0.999 437 I CA -0.902 60.198 61.300 -0.333 0.000 1.163 437 I CB 1.325 39.057 38.000 -0.447 0.000 1.316 437 I HN 0.355 nan 8.210 nan 0.000 0.454 438 L N 7.061 128.246 121.223 -0.063 0.000 2.657 438 L HA 0.386 4.726 4.340 -0.000 0.000 0.239 438 L C 1.300 178.158 176.870 -0.021 0.000 1.215 438 L CA -0.084 54.755 54.840 -0.002 0.000 1.161 438 L CB -0.185 41.899 42.059 0.042 0.000 1.436 438 L HN 1.056 nan 8.230 nan 0.000 0.414 439 G N 1.866 110.656 108.800 -0.017 0.000 5.229 439 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.250 439 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.250 439 G C 0.672 175.455 174.900 -0.194 0.000 1.380 439 G CA 0.560 45.654 45.100 -0.010 0.000 0.933 439 G HN 0.660 nan 8.290 nan 0.000 0.731 440 D N -0.217 119.947 120.400 -0.392 0.000 2.500 440 D HA 0.281 4.921 4.640 -0.000 0.000 0.217 440 D C 0.548 176.823 176.300 -0.042 0.000 1.159 440 D CA 0.606 54.348 54.000 -0.430 0.000 0.828 440 D CB -0.409 39.686 40.800 -1.175 0.000 1.039 440 D HN 0.718 nan 8.370 nan 0.000 0.512 441 C N 1.787 121.074 119.300 -0.021 0.000 2.239 441 C HA 0.578 5.038 4.460 -0.000 0.000 0.325 441 C C -0.861 174.186 174.990 0.094 0.000 1.231 441 C CA -0.690 58.381 59.018 0.088 0.000 1.652 441 C CB -1.461 26.327 27.740 0.081 0.000 2.284 441 C HN 0.316 nan 8.230 nan 0.000 0.499 442 Y N 6.905 127.220 120.300 0.026 0.000 2.341 442 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 442 Y C -0.566 175.357 175.900 0.037 0.000 1.014 442 Y CA -0.528 57.534 58.100 -0.064 0.000 1.111 442 Y CB 0.901 39.356 38.460 -0.009 0.000 1.194 442 Y HN 0.775 nan 8.280 nan 0.000 0.462 443 Y N 4.068 124.039 120.300 -0.549 0.000 2.544 443 Y HA 0.712 5.262 4.550 -0.000 0.000 0.342 443 Y C -1.352 174.205 175.900 -0.572 0.000 1.062 443 Y CA -1.580 56.154 58.100 -0.610 0.000 1.023 443 Y CB 0.720 38.422 38.460 -1.264 0.000 1.308 443 Y HN 0.821 nan 8.280 nan 0.000 0.457 444 C N 1.546 120.648 119.300 -0.329 0.000 3.291 444 C HA 0.959 5.419 4.460 -0.000 0.000 0.316 444 C C -0.521 174.366 174.990 -0.171 0.000 1.391 444 C CA -0.484 58.363 59.018 -0.285 0.000 1.394 444 C CB 1.230 28.888 27.740 -0.137 0.000 1.744 444 C HN 1.402 nan 8.230 nan 0.000 0.461 445 V N -1.057 118.774 119.914 -0.139 0.000 3.001 445 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 445 V C -0.416 175.635 176.094 -0.072 0.000 1.099 445 V CA -0.221 62.021 62.300 -0.097 0.000 0.989 445 V CB 1.491 33.253 31.823 -0.101 0.000 1.040 445 V HN 1.343 nan 8.190 nan 0.000 0.434 446 S N 0.896 116.559 115.700 -0.062 0.000 2.500 446 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 446 S C 0.541 175.103 174.600 -0.063 0.000 1.092 446 S CA 0.552 58.739 58.200 -0.023 0.000 1.030 446 S CB 1.044 64.269 63.200 0.041 0.000 1.031 446 S HN 2.745 nan 8.310 nan 0.000 0.483 447 G N 2.787 111.560 108.800 -0.045 0.000 2.143 447 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.175 447 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.175 447 G C -0.583 174.243 174.900 -0.124 0.000 1.004 447 G CA -0.119 44.935 45.100 -0.077 0.000 0.671 447 G HN 0.717 nan 8.290 nan 0.000 0.512 448 L N 0.217 121.364 121.223 -0.127 0.000 2.445 448 L HA 0.474 4.814 4.340 -0.000 0.000 0.262 448 L C -1.073 175.719 176.870 -0.130 0.000 0.974 448 L CA -1.893 52.837 54.840 -0.182 0.000 0.822 448 L CB 2.552 44.495 42.059 -0.193 0.000 1.339 448 L HN -0.029 nan 8.230 nan 0.000 0.409 449 P HA -0.077 nan 4.420 nan 0.000 0.217 449 P C 0.168 177.421 177.300 -0.079 0.000 1.154 449 P CA 0.684 63.703 63.100 -0.135 0.000 0.841 449 P CB 0.499 32.139 31.700 -0.101 0.000 0.788 450 E N 0.715 120.891 120.200 -0.040 0.000 2.289 450 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 450 E C -0.470 176.131 176.600 0.002 0.000 1.032 450 E CA -0.563 55.838 56.400 0.001 0.000 0.854 450 E CB 0.542 30.240 29.700 -0.004 0.000 1.046 450 E HN 0.168 nan 8.360 nan 0.000 0.409 451 A N 5.202 128.046 122.820 0.041 0.000 2.565 451 A HA 0.169 4.488 4.320 -0.000 0.000 0.237 451 A C 0.070 177.674 177.584 0.035 0.000 1.053 451 A CA 0.366 52.431 52.037 0.046 0.000 0.755 451 A CB 0.085 19.129 19.000 0.073 0.000 0.980 451 A HN 0.667 nan 8.150 nan 0.000 0.506 452 R N 2.285 122.817 120.500 0.053 0.000 2.538 452 R HA 0.537 4.877 4.340 -0.000 0.000 0.292 452 R C 0.313 176.703 176.300 0.150 0.000 1.008 452 R CA 0.019 56.158 56.100 0.065 0.000 0.896 452 R CB 1.465 31.789 30.300 0.039 0.000 1.187 452 R HN 0.762 nan 8.270 nan 0.000 0.440 453 A N 2.701 125.580 122.820 0.099 0.000 2.238 453 A HA -0.030 4.290 4.320 -0.000 0.000 0.208 453 A C 0.969 178.562 177.584 0.015 0.000 1.177 453 A CA 0.966 53.065 52.037 0.102 0.000 0.804 453 A CB -0.138 18.906 19.000 0.074 0.000 0.823 453 A HN 0.826 nan 8.150 nan 0.000 0.482 454 D N -0.999 119.413 120.400 0.019 0.000 2.369 454 D HA 0.015 4.654 4.640 -0.000 0.000 0.211 454 D C 1.416 177.768 176.300 0.086 0.000 1.077 454 D CA 0.471 54.488 54.000 0.028 0.000 0.842 454 D CB -0.252 40.536 40.800 -0.020 0.000 0.947 454 D HN 0.705 nan 8.370 nan 0.000 0.509 455 H N 0.094 119.204 119.070 0.068 0.000 2.261 455 H HA -0.202 4.354 4.556 -0.000 0.000 0.290 455 H C 2.002 177.333 175.328 0.004 0.000 1.081 455 H CA 2.286 58.337 56.048 0.004 0.000 1.196 455 H CB -1.035 28.669 29.762 -0.097 0.000 1.350 455 H HN 0.031 nan 8.280 nan 0.000 0.498 456 A N 0.793 123.504 122.820 -0.182 0.000 1.997 456 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 456 A C 2.072 179.580 177.584 -0.126 0.000 1.172 456 A CA 2.121 54.093 52.037 -0.108 0.000 0.645 456 A CB -1.059 17.816 19.000 -0.208 0.000 0.813 456 A HN 0.795 nan 8.150 nan 0.000 0.454 457 H N -1.505 117.564 119.070 -0.002 0.000 2.395 457 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 457 H C 2.220 177.578 175.328 0.050 0.000 1.070 457 H CA 1.491 57.583 56.048 0.073 0.000 1.356 457 H CB -0.527 29.304 29.762 0.116 0.000 1.401 457 H HN 0.533 nan 8.280 nan 0.000 0.524 458 C N -0.328 119.079 119.300 0.178 0.000 2.432 458 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 458 C C 2.955 177.969 174.990 0.040 0.000 1.249 458 C CA 0.812 59.903 59.018 0.122 0.000 1.725 458 C CB -0.835 26.994 27.740 0.148 0.000 2.028 458 C HN 0.688 nan 8.230 nan 0.000 0.477 459 C N 0.290 119.602 119.300 0.020 0.000 2.425 459 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 459 C C 2.745 177.695 174.990 -0.067 0.000 1.280 459 C CA 1.025 60.031 59.018 -0.021 0.000 1.744 459 C CB -1.266 26.468 27.740 -0.011 0.000 1.989 459 C HN 0.555 nan 8.230 nan 0.000 0.491 460 V N 0.525 120.373 119.914 -0.111 0.000 2.323 460 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 460 V C 2.544 178.534 176.094 -0.173 0.000 1.041 460 V CA 1.722 63.886 62.300 -0.228 0.000 1.025 460 V CB -0.638 30.880 31.823 -0.507 0.000 0.656 460 V HN 0.466 nan 8.190 nan 0.000 0.451 461 E N -0.340 119.814 120.200 -0.075 0.000 2.110 461 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 461 E C 2.052 178.620 176.600 -0.054 0.000 0.988 461 E CA 1.423 57.815 56.400 -0.014 0.000 0.804 461 E CB -0.333 29.401 29.700 0.056 0.000 0.745 461 E HN 0.532 nan 8.360 nan 0.000 0.458 462 M N 0.247 119.805 119.600 -0.069 0.000 2.132 462 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 462 M C 2.013 178.219 176.300 -0.155 0.000 1.065 462 M CA 1.998 57.235 55.300 -0.105 0.000 1.122 462 M CB -0.784 31.766 32.600 -0.083 0.000 1.365 462 M HN 0.025 nan 8.290 nan 0.000 0.411 463 G N 0.071 108.793 108.800 -0.131 0.000 2.422 463 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 463 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 463 G C 1.431 176.254 174.900 -0.129 0.000 1.140 463 G CA 0.983 46.000 45.100 -0.138 0.000 0.775 463 G HN 0.421 nan 8.290 nan 0.000 0.545 464 M N 1.063 120.602 119.600 -0.102 0.000 2.086 464 M HA -0.035 4.445 4.480 -0.000 0.000 0.261 464 M C 2.038 178.294 176.300 -0.073 0.000 1.067 464 M CA 1.161 56.422 55.300 -0.066 0.000 1.116 464 M CB -0.968 31.612 32.600 -0.033 0.000 1.348 464 M HN 0.094 nan 8.290 nan 0.000 0.407 465 D N 0.096 120.440 120.400 -0.093 0.000 2.144 465 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 465 D C 2.098 178.313 176.300 -0.142 0.000 0.984 465 D CA 1.121 55.064 54.000 -0.095 0.000 0.834 465 D CB -0.189 40.554 40.800 -0.095 0.000 0.955 465 D HN 0.354 nan 8.370 nan 0.000 0.465 466 M N -0.023 119.412 119.600 -0.274 0.000 2.117 466 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 466 M C 2.261 178.464 176.300 -0.160 0.000 1.065 466 M CA 1.076 56.101 55.300 -0.458 0.000 1.114 466 M CB -0.181 31.972 32.600 -0.745 0.000 1.361 466 M HN 0.001 nan 8.290 nan 0.000 0.408 467 I N -0.314 120.196 120.570 -0.101 0.000 2.286 467 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 467 I C 2.430 178.550 176.117 0.005 0.000 1.115 467 I CA 1.373 62.659 61.300 -0.024 0.000 1.392 467 I CB -0.488 37.500 38.000 -0.020 0.000 1.065 467 I HN 0.412 nan 8.210 nan 0.000 0.418 468 E N 1.208 121.405 120.200 -0.004 0.000 2.112 468 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 468 E C 2.326 178.945 176.600 0.031 0.000 0.979 468 E CA 0.980 57.387 56.400 0.011 0.000 0.814 468 E CB 0.046 29.748 29.700 0.004 0.000 0.762 468 E HN 0.445 nan 8.360 nan 0.000 0.460 469 A N 1.287 124.139 122.820 0.053 0.000 1.877 469 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 469 A C 2.134 179.786 177.584 0.113 0.000 1.186 469 A CA 1.370 53.473 52.037 0.109 0.000 0.620 469 A CB -0.706 18.431 19.000 0.228 0.000 0.822 469 A HN 0.324 nan 8.150 nan 0.000 0.443 470 I N -0.604 120.055 120.570 0.147 0.000 2.335 470 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 470 I C 2.773 178.915 176.117 0.041 0.000 1.129 470 I CA 1.431 62.791 61.300 0.100 0.000 1.402 470 I CB -0.213 37.862 38.000 0.124 0.000 1.069 470 I HN 0.385 nan 8.210 nan 0.000 0.424 471 S N 0.816 116.539 115.700 0.038 0.000 2.368 471 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 471 S C 2.023 176.630 174.600 0.012 0.000 1.029 471 S CA 1.154 59.366 58.200 0.021 0.000 0.988 471 S CB -0.173 63.038 63.200 0.019 0.000 0.838 471 S HN 0.321 nan 8.310 nan 0.000 0.462 472 L N 0.991 122.222 121.223 0.013 0.000 2.027 472 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 472 L C 2.311 179.176 176.870 -0.008 0.000 1.074 472 L CA 0.963 55.806 54.840 0.004 0.000 0.745 472 L CB -0.579 41.484 42.059 0.006 0.000 0.898 472 L HN 0.212 nan 8.230 nan 0.000 0.433 473 V N -0.415 119.489 119.914 -0.017 0.000 2.913 473 V HA -0.197 3.923 4.120 -0.000 0.000 0.260 473 V C 2.496 178.570 176.094 -0.034 0.000 1.098 473 V CA 1.283 63.558 62.300 -0.042 0.000 1.121 473 V CB -0.768 31.005 31.823 -0.084 0.000 0.714 473 V HN 0.413 nan 8.190 nan 0.000 0.487 474 R N -0.064 120.425 120.500 -0.018 0.000 2.127 474 R HA -0.103 4.237 4.340 -0.000 0.000 0.217 474 R C 2.269 178.564 176.300 -0.009 0.000 1.074 474 R CA 1.194 57.287 56.100 -0.011 0.000 0.991 474 R CB 0.180 30.480 30.300 0.000 0.000 0.895 474 R HN 0.531 nan 8.270 nan 0.000 0.450 475 E N 0.807 121.003 120.200 -0.007 0.000 2.033 475 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 475 E C 1.988 178.582 176.600 -0.009 0.000 0.979 475 E CA 1.568 57.964 56.400 -0.006 0.000 0.802 475 E CB -0.024 29.674 29.700 -0.003 0.000 0.763 475 E HN 0.371 nan 8.360 nan 0.000 0.449 476 M N -1.757 117.835 119.600 -0.013 0.000 2.492 476 M HA 0.124 4.604 4.480 -0.000 0.000 0.262 476 M C 1.097 177.386 176.300 -0.019 0.000 1.090 476 M CA 1.454 56.745 55.300 -0.015 0.000 1.110 476 M CB 0.299 32.889 32.600 -0.017 0.000 1.407 476 M HN -0.130 nan 8.290 nan 0.000 0.470 477 T N -0.015 114.525 114.554 -0.023 0.000 3.018 477 T HA 0.355 4.705 4.350 -0.000 0.000 0.246 477 T C 1.421 176.109 174.700 -0.019 0.000 1.026 477 T CA 0.831 62.916 62.100 -0.025 0.000 1.081 477 T CB 0.461 69.307 68.868 -0.037 0.000 0.970 477 T HN 0.705 nan 8.240 nan 0.000 0.475 478 G N 1.393 110.183 108.800 -0.015 0.000 2.199 478 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 478 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 478 G C 0.284 175.178 174.900 -0.010 0.000 0.982 478 G CA 0.144 45.238 45.100 -0.011 0.000 0.632 478 G HN 0.534 nan 8.290 nan 0.000 0.529 479 V N 1.097 121.003 119.914 -0.013 0.000 2.614 479 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 479 V C 0.972 177.064 176.094 -0.003 0.000 1.049 479 V CA 0.183 62.477 62.300 -0.009 0.000 1.038 479 V CB 1.529 33.343 31.823 -0.014 0.000 0.980 479 V HN 0.414 nan 8.190 nan 0.000 0.481 480 N N 4.077 122.780 118.700 0.005 0.000 2.971 480 N HA 0.142 4.882 4.740 -0.000 0.000 0.294 480 N C -0.546 174.978 175.510 0.023 0.000 1.210 480 N CA -0.284 52.773 53.050 0.012 0.000 1.157 480 N CB -0.037 38.458 38.487 0.013 0.000 1.450 480 N HN 0.529 nan 8.380 nan 0.000 0.527 481 V N 0.547 120.472 119.914 0.017 0.000 2.383 481 V HA 0.559 4.679 4.120 -0.000 0.000 0.275 481 V C -0.153 175.962 176.094 0.035 0.000 1.036 481 V CA -0.938 61.378 62.300 0.026 0.000 0.889 481 V CB 1.026 32.844 31.823 -0.007 0.000 0.985 481 V HN 0.363 nan 8.190 nan 0.000 0.459 482 N N 5.123 123.854 118.700 0.052 0.000 2.310 482 N HA 0.654 5.394 4.740 -0.000 0.000 0.292 482 N C -1.163 174.390 175.510 0.073 0.000 1.049 482 N CA -0.515 52.569 53.050 0.055 0.000 0.849 482 N CB 2.608 41.121 38.487 0.045 0.000 1.532 482 N HN 0.631 nan 8.380 nan 0.000 0.479 483 M N 1.242 120.891 119.600 0.081 0.000 2.602 483 M HA 0.482 4.962 4.480 -0.000 0.000 0.312 483 M C -0.158 176.189 176.300 0.077 0.000 1.181 483 M CA -0.631 54.728 55.300 0.098 0.000 0.910 483 M CB 2.672 35.359 32.600 0.145 0.000 1.723 483 M HN 0.114 nan 8.290 nan 0.000 0.459 484 R N 0.746 121.295 120.500 0.083 0.000 2.532 484 R HA 0.752 5.092 4.340 -0.000 0.000 0.295 484 R C -1.369 174.988 176.300 0.094 0.000 0.968 484 R CA -0.778 55.364 56.100 0.070 0.000 0.916 484 R CB 1.915 32.251 30.300 0.059 0.000 1.124 484 R HN 0.421 nan 8.270 nan 0.000 0.463 485 V N 1.398 121.368 119.914 0.093 0.000 2.487 485 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 485 V C 0.153 176.337 176.094 0.149 0.000 1.028 485 V CA -0.781 61.584 62.300 0.108 0.000 0.860 485 V CB 1.938 33.795 31.823 0.056 0.000 0.991 485 V HN 0.970 nan 8.190 nan 0.000 0.427 486 G N 4.365 113.269 108.800 0.173 0.000 2.542 486 G HA2 0.840 4.799 3.960 -0.000 0.000 0.311 486 G HA3 0.840 4.799 3.960 -0.000 0.000 0.311 486 G C -1.275 173.726 174.900 0.169 0.000 1.298 486 G CA -0.526 44.681 45.100 0.178 0.000 0.973 486 G HN 0.574 nan 8.290 nan 0.000 0.487 487 I N 0.645 121.291 120.570 0.127 0.000 2.686 487 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 487 I C -0.966 175.255 176.117 0.172 0.000 1.114 487 I CA -0.893 60.485 61.300 0.130 0.000 1.038 487 I CB 2.945 40.983 38.000 0.064 0.000 1.238 487 I HN 0.710 nan 8.210 nan 0.000 0.420 488 H N 2.821 121.931 119.070 0.068 0.000 3.046 488 H HA 0.624 5.180 4.556 -0.000 0.000 0.361 488 H C -1.723 173.641 175.328 0.061 0.000 1.235 488 H CA -0.340 55.748 56.048 0.068 0.000 1.146 488 H CB 2.138 31.940 29.762 0.066 0.000 1.859 488 H HN 0.499 nan 8.280 nan 0.000 0.548 489 S N 1.555 116.792 115.700 -0.771 0.000 2.513 489 S HA 0.840 5.310 4.470 -0.000 0.000 0.299 489 S C -0.187 174.115 174.600 -0.497 0.000 1.087 489 S CA 0.000 57.915 58.200 -0.475 0.000 1.012 489 S CB 1.714 64.773 63.200 -0.234 0.000 1.044 489 S HN 1.094 nan 8.310 nan 0.000 0.485 490 G N 1.828 110.488 108.800 -0.234 0.000 2.452 490 G HA2 0.357 4.316 3.960 -0.000 0.000 0.224 490 G HA3 0.357 4.316 3.960 -0.000 0.000 0.224 490 G C -1.692 173.179 174.900 -0.049 0.000 1.208 490 G CA -0.907 44.162 45.100 -0.050 0.000 0.946 490 G HN 0.826 nan 8.290 nan 0.000 0.481 491 R N -0.967 119.539 120.500 0.010 0.000 2.643 491 R HA 0.862 5.202 4.340 -0.000 0.000 0.272 491 R C -0.272 176.026 176.300 -0.005 0.000 0.995 491 R CA -0.441 55.649 56.100 -0.018 0.000 1.032 491 R CB 2.081 32.365 30.300 -0.026 0.000 1.126 491 R HN 1.425 nan 8.270 nan 0.000 0.505 492 V N -1.876 118.018 119.914 -0.032 0.000 3.159 492 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 492 V C -1.324 174.747 176.094 -0.039 0.000 1.190 492 V CA -1.056 61.247 62.300 0.005 0.000 1.037 492 V CB 2.032 33.857 31.823 0.004 0.000 1.060 492 V HN 0.964 nan 8.190 nan 0.000 0.437 493 H N 0.688 119.844 119.070 0.144 0.000 2.489 493 H HA 0.823 5.379 4.556 -0.000 0.000 0.343 493 H C -0.200 175.251 175.328 0.204 0.000 1.086 493 H CA 0.137 56.305 56.048 0.200 0.000 1.198 493 H CB 1.602 31.508 29.762 0.240 0.000 1.490 493 H HN 1.236 nan 8.280 nan 0.000 0.504 494 C N 2.269 121.715 119.300 0.243 0.000 2.889 494 C HA 1.035 5.495 4.460 -0.000 0.000 0.307 494 C C 0.636 175.612 174.990 -0.024 0.000 1.251 494 C CA 0.229 59.184 59.018 -0.105 0.000 1.593 494 C CB 0.958 28.505 27.740 -0.322 0.000 2.104 494 C HN 1.053 nan 8.230 nan 0.000 0.476 495 G N 0.536 109.110 108.800 -0.376 0.000 2.470 495 G HA2 0.559 4.519 3.960 -0.000 0.000 0.145 495 G HA3 0.559 4.519 3.960 -0.000 0.000 0.145 495 G C -1.009 173.833 174.900 -0.097 0.000 1.223 495 G CA 0.510 45.541 45.100 -0.115 0.000 1.058 495 G HN 2.232 nan 8.290 nan 0.000 0.469 496 V N -1.504 118.363 119.914 -0.079 0.000 3.130 496 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 496 V C -0.440 175.528 176.094 -0.210 0.000 1.158 496 V CA -1.081 61.073 62.300 -0.243 0.000 1.029 496 V CB 1.763 33.046 31.823 -0.899 0.000 1.057 496 V HN 0.934 nan 8.190 nan 0.000 0.436 497 L N 1.504 122.647 121.223 -0.133 0.000 2.388 497 L HA 0.899 5.239 4.340 -0.000 0.000 0.264 497 L C 0.656 177.575 176.870 0.080 0.000 0.998 497 L CA 0.192 54.995 54.840 -0.063 0.000 0.817 497 L CB 1.854 43.874 42.059 -0.065 0.000 1.338 497 L HN 1.423 nan 8.230 nan 0.000 0.414 498 G N 1.241 110.109 108.800 0.114 0.000 2.615 498 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 498 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 498 G C -0.025 175.081 174.900 0.344 0.000 1.339 498 G CA -0.051 45.150 45.100 0.168 0.000 0.884 498 G HN 0.541 nan 8.290 nan 0.000 0.559 499 L N -0.386 120.958 121.223 0.201 0.000 2.653 499 L HA 0.373 4.713 4.340 -0.000 0.000 0.230 499 L C 1.436 178.270 176.870 -0.060 0.000 1.055 499 L CA 0.028 54.928 54.840 0.099 0.000 0.880 499 L CB 0.012 42.063 42.059 -0.012 0.000 1.195 499 L HN 0.360 nan 8.230 nan 0.000 0.492 500 R N 1.090 121.603 120.500 0.021 0.000 2.711 500 R HA 0.341 4.681 4.340 -0.000 0.000 0.284 500 R C -0.432 175.908 176.300 0.067 0.000 0.968 500 R CA -0.762 55.318 56.100 -0.033 0.000 0.924 500 R CB 1.440 31.727 30.300 -0.021 0.000 1.162 500 R HN -0.057 nan 8.270 nan 0.000 0.465 501 K N 1.161 121.574 120.400 0.022 0.000 3.393 501 K HA -0.156 4.164 4.320 -0.000 0.000 0.272 501 K C -0.761 175.980 176.600 0.236 0.000 1.004 501 K CA 0.604 56.946 56.287 0.091 0.000 0.764 501 K CB -0.903 31.643 32.500 0.076 0.000 1.373 501 K HN 0.514 nan 8.250 nan 0.000 0.458 502 W N 1.735 123.039 121.300 0.007 0.000 2.264 502 W HA 0.095 4.755 4.660 -0.000 0.000 0.331 502 W C 0.949 177.489 176.519 0.035 0.000 1.364 502 W CA 0.255 57.613 57.345 0.022 0.000 1.253 502 W CB 0.199 29.657 29.460 -0.004 0.000 1.215 502 W HN 0.176 nan 8.180 nan 0.000 0.561 503 Q N 3.657 123.587 119.800 0.216 0.000 2.295 503 Q HA 0.133 4.473 4.340 -0.000 0.000 0.259 503 Q C -0.772 175.277 176.000 0.081 0.000 0.966 503 Q CA -1.114 54.766 55.803 0.128 0.000 0.763 503 Q CB 1.764 30.549 28.738 0.078 0.000 1.283 503 Q HN 0.232 nan 8.270 nan 0.000 0.445 504 F N 2.719 122.623 119.950 -0.076 0.000 2.579 504 F HA -0.097 4.430 4.527 -0.000 0.000 0.397 504 F C 0.170 175.833 175.800 -0.228 0.000 1.027 504 F CA 1.292 59.209 58.000 -0.139 0.000 1.217 504 F CB 0.289 39.200 39.000 -0.148 0.000 0.986 504 F HN 0.513 nan 8.300 nan 0.000 0.551 505 D N 3.137 123.059 120.400 -0.798 0.000 2.610 505 D HA 0.613 5.253 4.640 -0.000 0.000 0.271 505 D C -1.506 173.924 176.300 -1.450 0.000 1.174 505 D CA -0.156 53.286 54.000 -0.931 0.000 0.949 505 D CB 2.259 42.607 40.800 -0.752 0.000 1.430 505 D HN 0.344 nan 8.370 nan 0.000 0.467 506 V N -1.929 117.198 119.914 -1.312 0.000 2.876 506 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 506 V C -1.219 174.301 176.094 -0.957 0.000 1.085 506 V CA -0.733 60.987 62.300 -0.965 0.000 0.945 506 V CB 2.489 34.087 31.823 -0.374 0.000 1.017 506 V HN 0.498 nan 8.190 nan 0.000 0.428 507 W N 1.931 123.247 121.300 0.026 0.000 3.256 507 W HA 0.793 5.453 4.660 0.000 0.000 0.324 507 W C -0.256 176.315 176.519 0.087 0.000 1.196 507 W CA 0.038 57.409 57.345 0.044 0.000 1.206 507 W CB 2.097 31.567 29.460 0.016 0.000 1.385 507 W HN 1.234 nan 8.180 nan 0.000 0.522 508 S N 0.024 115.892 115.700 0.281 0.000 2.735 508 S HA -0.006 4.464 4.470 -0.000 0.000 0.276 508 S C -0.115 174.570 174.600 0.142 0.000 0.957 508 S CA -0.724 57.602 58.200 0.211 0.000 0.933 508 S CB 0.622 63.930 63.200 0.181 0.000 1.182 508 S HN 0.359 nan 8.310 nan 0.000 0.459 509 N N 1.302 120.076 118.700 0.123 0.000 2.149 509 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 509 N C 1.019 176.578 175.510 0.082 0.000 1.019 509 N CA 1.894 55.000 53.050 0.095 0.000 0.857 509 N CB -0.662 37.876 38.487 0.085 0.000 0.997 509 N HN 0.651 nan 8.380 nan 0.000 0.426 510 D N 0.128 120.603 120.400 0.125 0.000 2.144 510 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 510 D C 1.984 178.392 176.300 0.181 0.000 0.978 510 D CA 0.544 54.665 54.000 0.202 0.000 0.833 510 D CB -0.025 40.941 40.800 0.277 0.000 0.961 510 D HN 0.060 nan 8.370 nan 0.000 0.470 511 V N 1.160 121.152 119.914 0.130 0.000 2.358 511 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 511 V C 2.522 178.612 176.094 -0.008 0.000 1.047 511 V CA 1.710 64.085 62.300 0.125 0.000 1.035 511 V CB -0.793 31.092 31.823 0.104 0.000 0.658 511 V HN 0.192 nan 8.190 nan 0.000 0.452 512 T N 0.795 115.320 114.554 -0.049 0.000 2.720 512 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 512 T C 1.905 176.452 174.700 -0.256 0.000 1.037 512 T CA 1.887 63.880 62.100 -0.177 0.000 1.144 512 T CB -0.363 68.452 68.868 -0.087 0.000 0.864 512 T HN 0.304 nan 8.240 nan 0.000 0.444 513 L N 1.687 122.823 121.223 -0.145 0.000 2.017 513 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 513 L C 2.657 179.428 176.870 -0.165 0.000 1.073 513 L CA 1.985 56.735 54.840 -0.151 0.000 0.745 513 L CB -1.247 40.657 42.059 -0.259 0.000 0.894 513 L HN 0.225 nan 8.230 nan 0.000 0.432 514 A N -0.371 122.397 122.820 -0.087 0.000 1.917 514 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 514 A C 2.310 179.748 177.584 -0.244 0.000 1.182 514 A CA 2.162 54.219 52.037 0.033 0.000 0.633 514 A CB -1.185 17.990 19.000 0.292 0.000 0.819 514 A HN 0.747 nan 8.150 nan 0.000 0.448 515 N N -1.443 116.821 118.700 -0.728 0.000 2.120 515 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 515 N C 1.674 176.770 175.510 -0.690 0.000 1.024 515 N CA 1.320 53.621 53.050 -1.248 0.000 0.852 515 N CB -0.313 37.367 38.487 -1.344 0.000 1.003 515 N HN 0.664 nan 8.380 nan 0.000 0.424 516 H N 0.035 118.835 119.070 -0.450 0.000 2.423 516 H HA -0.010 4.546 4.556 -0.000 0.000 0.297 516 H C 2.031 177.292 175.328 -0.111 0.000 1.075 516 H CA 0.832 56.703 56.048 -0.296 0.000 1.342 516 H CB 0.114 29.648 29.762 -0.379 0.000 1.395 516 H HN 0.325 nan 8.280 nan 0.000 0.530 517 M N 0.560 120.171 119.600 0.019 0.000 2.213 517 M HA -0.140 4.339 4.480 -0.000 0.000 0.263 517 M C 2.247 178.674 176.300 0.210 0.000 1.062 517 M CA 1.085 56.455 55.300 0.116 0.000 1.105 517 M CB -0.646 31.967 32.600 0.021 0.000 1.385 517 M HN 0.351 nan 8.290 nan 0.000 0.417 518 E N 0.522 120.761 120.200 0.066 0.000 2.046 518 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 518 E C 1.888 178.512 176.600 0.039 0.000 0.982 518 E CA 1.483 57.927 56.400 0.073 0.000 0.800 518 E CB 0.008 29.733 29.700 0.041 0.000 0.756 518 E HN 0.367 nan 8.360 nan 0.000 0.449 519 A N 0.710 123.516 122.820 -0.023 0.000 1.972 519 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 519 A C 2.240 179.845 177.584 0.035 0.000 1.169 519 A CA 1.677 53.707 52.037 -0.012 0.000 0.635 519 A CB -0.743 18.228 19.000 -0.049 0.000 0.810 519 A HN 0.385 nan 8.150 nan 0.000 0.446 520 G N -0.986 107.864 108.800 0.083 0.000 3.284 520 G HA2 0.435 4.395 3.960 -0.000 0.000 0.236 520 G HA3 0.435 4.395 3.960 -0.000 0.000 0.236 520 G C 0.650 175.503 174.900 -0.080 0.000 1.158 520 G CA 0.569 45.712 45.100 0.072 0.000 0.774 520 G HN 0.701 nan 8.290 nan 0.000 0.545 521 G N -0.116 108.647 108.800 -0.061 0.000 2.510 521 G HA2 0.549 4.509 3.960 -0.000 0.000 0.280 521 G HA3 0.549 4.509 3.960 -0.000 0.000 0.280 521 G C -0.506 174.285 174.900 -0.181 0.000 1.386 521 G CA -0.669 44.282 45.100 -0.248 0.000 1.047 521 G HN 0.199 nan 8.290 nan 0.000 0.527 522 K N -0.577 119.744 120.400 -0.131 0.000 2.371 522 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 522 K C -0.168 176.423 176.600 -0.016 0.000 0.934 522 K CA -0.663 55.582 56.287 -0.069 0.000 0.798 522 K CB 2.207 34.662 32.500 -0.075 0.000 1.204 522 K HN 0.608 nan 8.250 nan 0.000 0.427 523 A N 1.303 124.122 122.820 -0.003 0.000 2.561 523 A HA 0.304 4.623 4.320 -0.000 0.000 0.251 523 A C 1.092 178.687 177.584 0.018 0.000 1.062 523 A CA 1.263 53.310 52.037 0.016 0.000 0.761 523 A CB -1.013 17.998 19.000 0.017 0.000 0.986 523 A HN 0.987 nan 8.150 nan 0.000 0.510 524 G N 2.505 111.321 108.800 0.027 0.000 2.160 524 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 524 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 524 G C 0.182 175.095 174.900 0.021 0.000 1.008 524 G CA 0.699 45.814 45.100 0.025 0.000 0.724 524 G HN 1.026 nan 8.290 nan 0.000 0.514 525 R N -1.154 119.361 120.500 0.024 0.000 2.774 525 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 525 R C -0.345 175.983 176.300 0.047 0.000 1.000 525 R CA -1.128 54.989 56.100 0.029 0.000 0.906 525 R CB 1.521 31.838 30.300 0.028 0.000 1.227 525 R HN 0.154 nan 8.270 nan 0.000 0.468 526 I N 1.924 122.525 120.570 0.051 0.000 2.312 526 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 526 I C 0.158 176.364 176.117 0.148 0.000 1.031 526 I CA -0.224 61.117 61.300 0.069 0.000 1.293 526 I CB 0.683 38.687 38.000 0.006 0.000 1.403 526 I HN 0.363 nan 8.210 nan 0.000 0.484 527 H N 7.994 127.093 119.070 0.048 0.000 2.556 527 H HA 0.548 5.104 4.556 -0.000 0.000 0.310 527 H C -0.806 174.581 175.328 0.097 0.000 1.057 527 H CA -0.743 55.348 56.048 0.072 0.000 1.264 527 H CB 1.290 31.088 29.762 0.060 0.000 1.404 527 H HN 0.637 nan 8.280 nan 0.000 0.462 528 I N 2.059 122.642 120.570 0.021 0.000 2.957 528 I HA 0.515 4.685 4.170 -0.000 0.000 0.310 528 I C -0.065 176.089 176.117 0.062 0.000 1.063 528 I CA -0.848 60.469 61.300 0.029 0.000 1.033 528 I CB 2.396 40.441 38.000 0.075 0.000 1.230 528 I HN 0.455 nan 8.210 nan 0.000 0.447 529 T N -0.309 114.333 114.554 0.147 0.000 2.912 529 T HA 0.315 4.665 4.350 -0.000 0.000 0.280 529 T C 0.750 175.657 174.700 0.345 0.000 0.989 529 T CA -0.636 61.603 62.100 0.232 0.000 0.995 529 T CB 1.721 70.788 68.868 0.332 0.000 1.077 529 T HN 0.868 nan 8.240 nan 0.000 0.531 530 K N 0.017 120.648 120.400 0.385 0.000 2.147 530 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 530 K C 2.337 179.041 176.600 0.173 0.000 1.049 530 K CA 1.127 57.633 56.287 0.365 0.000 0.936 530 K CB -0.756 31.949 32.500 0.341 0.000 0.722 530 K HN 0.724 nan 8.250 nan 0.000 0.446 531 A N 0.190 123.131 122.820 0.201 0.000 1.969 531 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 531 A C 2.042 179.727 177.584 0.168 0.000 1.169 531 A CA 1.881 54.008 52.037 0.151 0.000 0.635 531 A CB -0.566 18.546 19.000 0.187 0.000 0.810 531 A HN 0.334 nan 8.150 nan 0.000 0.445 532 T N -0.462 114.181 114.554 0.148 0.000 3.014 532 T HA 0.011 4.360 4.350 -0.000 0.000 0.263 532 T C 1.708 176.449 174.700 0.069 0.000 1.078 532 T CA 1.041 63.222 62.100 0.136 0.000 1.135 532 T CB -0.176 68.736 68.868 0.072 0.000 0.895 532 T HN 0.277 nan 8.240 nan 0.000 0.480 533 L N 1.990 123.213 121.223 -0.000 0.000 2.141 533 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 533 L C 2.468 179.277 176.870 -0.102 0.000 1.094 533 L CA 1.529 56.295 54.840 -0.122 0.000 0.763 533 L CB -0.564 41.292 42.059 -0.339 0.000 0.908 533 L HN 0.273 nan 8.230 nan 0.000 0.437 534 S N -2.509 113.137 115.700 -0.090 0.000 2.515 534 S HA -0.122 4.347 4.470 -0.000 0.000 0.231 534 S C 1.663 176.129 174.600 -0.223 0.000 0.987 534 S CA 0.614 58.715 58.200 -0.165 0.000 0.936 534 S CB -0.630 62.440 63.200 -0.216 0.000 0.766 534 S HN 0.559 nan 8.310 nan 0.000 0.528 535 Y N -0.279 119.973 120.300 -0.080 0.000 2.481 535 Y HA 0.440 4.989 4.550 -0.000 0.000 0.258 535 Y C 1.599 177.385 175.900 -0.191 0.000 1.103 535 Y CA -0.360 57.670 58.100 -0.115 0.000 1.287 535 Y CB 0.241 38.621 38.460 -0.134 0.000 1.108 535 Y HN 0.261 nan 8.280 nan 0.000 0.529 536 L N 0.700 121.876 121.223 -0.080 0.000 2.552 536 L HA -0.010 4.330 4.340 -0.000 0.000 0.227 536 L C 0.412 177.293 176.870 0.019 0.000 1.146 536 L CA 0.976 55.684 54.840 -0.221 0.000 0.858 536 L CB -1.368 40.627 42.059 -0.105 0.000 0.969 536 L HN 0.286 nan 8.230 nan 0.000 0.451 537 N N -0.192 118.530 118.700 0.036 0.000 2.661 537 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 537 N C 0.851 176.378 175.510 0.029 0.000 1.142 537 N CA 0.281 53.361 53.050 0.049 0.000 0.727 537 N CB -1.094 37.452 38.487 0.099 0.000 1.099 537 N HN 0.518 nan 8.380 nan 0.000 0.558 538 G N -0.303 108.503 108.800 0.009 0.000 2.256 538 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.272 538 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.272 538 G C -0.003 174.885 174.900 -0.021 0.000 1.076 538 G CA 0.438 45.532 45.100 -0.010 0.000 0.882 538 G HN 0.560 nan 8.290 nan 0.000 0.497 539 D N -1.422 118.965 120.400 -0.022 0.000 2.379 539 D HA 0.288 4.928 4.640 -0.000 0.000 0.208 539 D C 0.340 176.376 176.300 -0.440 0.000 1.065 539 D CA 0.596 54.472 54.000 -0.205 0.000 0.848 539 D CB 0.287 40.958 40.800 -0.215 0.000 0.949 539 D HN 0.578 nan 8.370 nan 0.000 0.509 540 Y N 0.930 121.229 120.300 -0.001 0.000 2.409 540 Y HA 0.346 4.896 4.550 -0.000 0.000 0.343 540 Y C 0.112 176.003 175.900 -0.014 0.000 0.973 540 Y CA -1.136 56.962 58.100 -0.003 0.000 1.064 540 Y CB 1.385 39.841 38.460 -0.007 0.000 1.207 540 Y HN -0.289 nan 8.280 nan 0.000 0.452 541 E N 3.074 123.355 120.200 0.135 0.000 2.259 541 E HA 0.420 4.770 4.350 -0.000 0.000 0.281 541 E C -0.669 175.996 176.600 0.107 0.000 1.037 541 E CA -0.478 55.973 56.400 0.086 0.000 0.854 541 E CB 1.112 30.850 29.700 0.063 0.000 1.051 541 E HN 0.463 nan 8.360 nan 0.000 0.409 542 V N 0.091 120.058 119.914 0.089 0.000 3.155 542 V HA 0.641 4.761 4.120 -0.000 0.000 0.313 542 V C -0.451 175.734 176.094 0.152 0.000 1.162 542 V CA -0.988 61.386 62.300 0.123 0.000 1.048 542 V CB 1.935 33.826 31.823 0.113 0.000 1.092 542 V HN 0.790 nan 8.190 nan 0.000 0.447 543 E N 0.430 120.748 120.200 0.196 0.000 2.369 543 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 543 E C -3.174 173.554 176.600 0.213 0.000 0.909 543 E CA -2.520 53.985 56.400 0.175 0.000 0.775 543 E CB 2.181 31.947 29.700 0.111 0.000 1.270 543 E HN 0.457 nan 8.360 nan 0.000 0.445 544 P HA 0.017 nan 4.420 nan 0.000 0.260 544 P C 0.461 177.766 177.300 0.008 0.000 1.185 544 P CA 0.569 63.689 63.100 0.033 0.000 0.763 544 P CB 0.789 32.499 31.700 0.016 0.000 0.776 545 G N 1.970 110.738 108.800 -0.052 0.000 2.408 545 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 545 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 545 G C 0.373 175.285 174.900 0.020 0.000 1.156 545 G CA 0.383 45.513 45.100 0.051 0.000 0.793 545 G HN 0.597 nan 8.290 nan 0.000 0.535 546 C N 0.123 119.406 119.300 -0.029 0.000 4.365 546 C HA -0.167 4.293 4.460 -0.000 0.000 0.299 546 C C 2.360 177.360 174.990 0.018 0.000 1.409 546 C CA -0.186 58.820 59.018 -0.020 0.000 2.007 546 C CB -2.050 25.677 27.740 -0.022 0.000 1.264 546 C HN 0.641 nan 8.230 nan 0.000 0.777 547 G N 0.537 109.399 108.800 0.103 0.000 2.470 547 G HA2 0.129 4.089 3.960 -0.000 0.000 0.220 547 G HA3 0.129 4.089 3.960 -0.000 0.000 0.220 547 G C 1.467 176.420 174.900 0.088 0.000 1.121 547 G CA 1.087 46.289 45.100 0.171 0.000 0.766 547 G HN 0.957 nan 8.290 nan 0.000 0.553 548 G N 1.144 109.968 108.800 0.040 0.000 2.470 548 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.220 548 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.220 548 G C 1.421 176.330 174.900 0.014 0.000 1.121 548 G CA 0.947 46.059 45.100 0.020 0.000 0.766 548 G HN 0.676 nan 8.290 nan 0.000 0.553 549 E N -0.502 119.703 120.200 0.008 0.000 2.444 549 E HA 0.221 4.571 4.350 -0.000 0.000 0.191 549 E C 1.604 178.207 176.600 0.005 0.000 1.041 549 E CA -0.298 56.103 56.400 0.002 0.000 0.883 549 E CB 0.220 29.917 29.700 -0.005 0.000 1.024 549 E HN 0.325 nan 8.360 nan 0.000 0.470 550 R N 0.224 120.733 120.500 0.014 0.000 2.521 550 R HA 0.204 4.544 4.340 -0.000 0.000 0.289 550 R C -0.117 176.204 176.300 0.036 0.000 0.936 550 R CA -0.070 56.037 56.100 0.012 0.000 1.089 550 R CB 0.698 30.989 30.300 -0.015 0.000 1.348 550 R HN 0.006 nan 8.270 nan 0.000 0.536 551 N N -0.094 118.638 118.700 0.054 0.000 2.503 551 N HA 0.142 4.882 4.740 -0.000 0.000 0.287 551 N C -0.224 175.328 175.510 0.070 0.000 1.096 551 N CA 0.109 53.206 53.050 0.080 0.000 0.936 551 N CB 2.053 40.613 38.487 0.122 0.000 1.570 551 N HN -0.000 nan 8.380 nan 0.000 0.504 552 A N 3.313 126.170 122.820 0.061 0.000 2.019 552 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 552 A C 1.543 179.152 177.584 0.043 0.000 1.164 552 A CA 1.068 53.128 52.037 0.039 0.000 0.644 552 A CB -0.592 18.428 19.000 0.032 0.000 0.805 552 A HN 0.793 nan 8.150 nan 0.000 0.449 553 Y N 0.441 120.671 120.300 -0.116 0.000 2.184 553 Y HA -0.103 4.446 4.550 -0.000 0.000 0.290 553 Y C 1.937 177.822 175.900 -0.025 0.000 1.129 553 Y CA 1.850 59.848 58.100 -0.171 0.000 1.144 553 Y CB -0.169 37.857 38.460 -0.724 0.000 0.995 553 Y HN 0.223 nan 8.280 nan 0.000 0.513 554 L N 0.275 121.584 121.223 0.143 0.000 2.131 554 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 554 L C 2.505 179.389 176.870 0.024 0.000 1.092 554 L CA 1.715 56.610 54.840 0.092 0.000 0.759 554 L CB -0.549 41.573 42.059 0.105 0.000 0.903 554 L HN 0.153 nan 8.230 nan 0.000 0.435 555 K N 0.717 121.121 120.400 0.007 0.000 2.007 555 K HA -0.160 4.159 4.320 -0.000 0.000 0.206 555 K C 1.957 178.512 176.600 -0.074 0.000 1.047 555 K CA 1.289 57.561 56.287 -0.026 0.000 0.937 555 K CB 0.018 32.505 32.500 -0.020 0.000 0.718 555 K HN 0.256 nan 8.250 nan 0.000 0.438 556 E N -0.542 119.588 120.200 -0.117 0.000 2.160 556 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 556 E C 1.215 177.573 176.600 -0.403 0.000 0.991 556 E CA 1.310 57.560 56.400 -0.250 0.000 0.810 556 E CB -0.064 29.452 29.700 -0.306 0.000 0.742 556 E HN 0.497 nan 8.360 nan 0.000 0.466 557 H N -0.783 118.135 119.070 -0.253 0.000 2.529 557 H HA 0.218 4.774 4.556 -0.000 0.000 0.277 557 H C -0.223 175.024 175.328 -0.135 0.000 1.004 557 H CA 0.111 56.016 56.048 -0.238 0.000 1.167 557 H CB 0.645 30.184 29.762 -0.372 0.000 1.445 557 H HN -0.104 nan 8.280 nan 0.000 0.554 558 S N 1.122 116.798 115.700 -0.039 0.000 3.572 558 S HA -0.135 4.335 4.470 -0.000 0.000 0.394 558 S C -0.217 174.383 174.600 -0.001 0.000 0.923 558 S CA 0.147 58.333 58.200 -0.025 0.000 1.291 558 S CB -1.395 61.788 63.200 -0.029 0.000 0.914 558 S HN 0.308 nan 8.310 nan 0.000 0.545 559 I N 1.638 122.208 120.570 0.000 0.000 2.359 559 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 559 I C 0.829 176.929 176.117 -0.028 0.000 0.987 559 I CA -0.341 60.962 61.300 0.004 0.000 1.225 559 I CB 1.267 39.270 38.000 0.005 0.000 1.366 559 I HN 0.321 nan 8.210 nan 0.000 0.466 560 E N 4.537 124.718 120.200 -0.032 0.000 2.194 560 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 560 E C -0.033 176.402 176.600 -0.274 0.000 1.035 560 E CA -0.310 55.998 56.400 -0.154 0.000 0.836 560 E CB 1.220 30.871 29.700 -0.082 0.000 1.070 560 E HN 0.654 nan 8.360 nan 0.000 0.401 561 T N -0.085 114.218 114.554 -0.418 0.000 2.952 561 T HA 0.695 5.045 4.350 -0.000 0.000 0.286 561 T C -0.438 173.833 174.700 -0.715 0.000 1.024 561 T CA -0.676 61.202 62.100 -0.371 0.000 1.029 561 T CB 0.777 69.570 68.868 -0.124 0.000 1.094 561 T HN 0.234 nan 8.240 nan 0.000 0.515 562 F N -0.730 119.259 119.950 0.066 0.000 2.645 562 F HA 0.631 5.158 4.527 -0.000 0.000 0.310 562 F C -0.871 175.026 175.800 0.162 0.000 1.102 562 F CA -1.300 56.761 58.000 0.102 0.000 0.952 562 F CB 2.037 41.072 39.000 0.058 0.000 1.326 562 F HN 0.451 nan 8.300 nan 0.000 0.456 563 L N 3.241 124.653 121.223 0.314 0.000 2.325 563 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 563 L C -0.554 176.415 176.870 0.164 0.000 1.004 563 L CA -0.582 54.389 54.840 0.219 0.000 0.823 563 L CB 1.674 43.821 42.059 0.146 0.000 1.236 563 L HN 0.491 nan 8.230 nan 0.000 0.415 564 I N 3.673 124.314 120.570 0.118 0.000 2.634 564 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 564 I C 0.325 176.489 176.117 0.078 0.000 1.124 564 I CA -0.095 61.254 61.300 0.081 0.000 1.417 564 I CB 0.760 38.762 38.000 0.003 0.000 1.396 564 I HN 0.430 nan 8.210 nan 0.000 0.571 565 L N 0.000 121.278 121.223 0.092 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.888 54.840 0.080 0.000 0.813 565 L CB 0.000 42.106 42.059 0.079 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502