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 1cul_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 0.000 176.282 176.300 -0.030 0.000 1.140 377 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 377 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 378 M N 0.856 120.464 119.600 0.013 0.000 2.098 378 M HA 0.156 4.636 4.480 -0.000 0.000 0.262 378 M C 0.461 176.655 176.300 -0.176 0.000 1.072 378 M CA 1.629 56.889 55.300 -0.067 0.000 1.133 378 M CB -0.253 32.355 32.600 0.013 0.000 1.344 378 M HN 0.465 nan 8.290 nan 0.000 0.414 379 F N -0.688 119.222 119.950 -0.066 0.000 2.432 379 F HA 0.286 4.813 4.527 -0.000 0.000 0.329 379 F C 0.720 176.489 175.800 -0.052 0.000 1.076 379 F CA -0.956 57.019 58.000 -0.043 0.000 1.018 379 F CB 0.432 39.425 39.000 -0.012 0.000 1.201 379 F HN 0.094 nan 8.300 nan 0.000 0.489 380 H N 0.490 119.676 119.070 0.193 0.000 2.836 380 H HA 0.077 4.633 4.556 -0.000 0.000 0.368 380 H C 0.077 175.475 175.328 0.117 0.000 1.164 380 H CA 0.104 56.236 56.048 0.140 0.000 1.425 380 H CB 0.498 30.348 29.762 0.146 0.000 1.414 380 H HN 0.376 nan 8.280 nan 0.000 0.614 381 K N 2.345 122.865 120.400 0.201 0.000 2.412 381 K HA 0.109 4.429 4.320 -0.000 0.000 0.281 381 K C -0.473 176.093 176.600 -0.056 0.000 1.027 381 K CA -0.126 56.159 56.287 -0.003 0.000 0.989 381 K CB 0.302 32.733 32.500 -0.115 0.000 0.935 381 K HN 0.499 nan 8.250 nan 0.000 0.475 382 I N 5.503 125.981 120.570 -0.154 0.000 2.312 382 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 382 I C -0.995 174.983 176.117 -0.232 0.000 1.008 382 I CA -0.837 60.392 61.300 -0.118 0.000 1.226 382 I CB 0.402 38.336 38.000 -0.111 0.000 1.371 382 I HN 0.662 nan 8.210 nan 0.000 0.468 383 Y N 7.995 128.267 120.300 -0.047 0.000 2.767 383 Y HA 0.439 4.989 4.550 0.000 0.000 0.354 383 Y C 0.002 175.870 175.900 -0.052 0.000 1.292 383 Y CA -0.178 57.880 58.100 -0.070 0.000 1.749 383 Y CB -0.328 38.005 38.460 -0.211 0.000 1.841 383 Y HN 0.335 nan 8.280 nan 0.000 0.454 384 I N 1.731 122.337 120.570 0.060 0.000 2.730 384 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 384 I C -1.031 175.163 176.117 0.128 0.000 1.089 384 I CA -1.092 60.274 61.300 0.111 0.000 1.041 384 I CB 2.662 40.675 38.000 0.021 0.000 1.235 384 I HN 0.228 nan 8.210 nan 0.000 0.423 385 Q N 4.254 124.181 119.800 0.213 0.000 2.340 385 Q HA 0.469 4.809 4.340 -0.000 0.000 0.276 385 Q C -1.463 174.606 176.000 0.114 0.000 1.048 385 Q CA -1.143 54.745 55.803 0.140 0.000 0.832 385 Q CB 2.848 31.626 28.738 0.066 0.000 1.373 385 Q HN 0.451 nan 8.270 nan 0.000 0.409 386 K N 1.558 121.916 120.400 -0.070 0.000 2.218 386 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 386 K C -1.408 174.943 176.600 -0.415 0.000 1.022 386 K CA -0.195 55.871 56.287 -0.367 0.000 0.946 386 K CB 0.621 32.866 32.500 -0.425 0.000 1.000 386 K HN 0.770 nan 8.250 nan 0.000 0.468 387 H N 1.958 120.933 119.070 -0.158 0.000 3.018 387 H HA 0.204 4.760 4.556 -0.000 0.000 0.334 387 H C -1.381 173.879 175.328 -0.113 0.000 0.983 387 H CA -0.717 55.274 56.048 -0.096 0.000 1.363 387 H CB 1.361 31.087 29.762 -0.060 0.000 1.668 387 H HN 0.682 nan 8.280 nan 0.000 0.513 388 D N 1.917 122.324 120.400 0.012 0.000 2.387 388 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 388 D C -0.203 176.069 176.300 -0.047 0.000 1.141 388 D CA -0.549 53.442 54.000 -0.016 0.000 0.987 388 D CB 0.565 41.366 40.800 0.001 0.000 1.116 388 D HN 0.494 nan 8.370 nan 0.000 0.491 389 N N -0.276 118.379 118.700 -0.076 0.000 2.614 389 N HA -0.150 4.590 4.740 -0.000 0.000 0.276 389 N C -1.487 173.677 175.510 -0.578 0.000 1.119 389 N CA 0.331 53.259 53.050 -0.205 0.000 0.742 389 N CB -0.886 37.623 38.487 0.038 0.000 0.900 389 N HN 0.082 nan 8.380 nan 0.000 0.549 390 V N 0.105 119.624 119.914 -0.658 0.000 3.078 390 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 390 V C 0.060 175.784 176.094 -0.617 0.000 1.138 390 V CA -0.691 61.208 62.300 -0.669 0.000 1.007 390 V CB 2.558 34.202 31.823 -0.298 0.000 1.045 390 V HN 0.331 nan 8.190 nan 0.000 0.432 391 S N 2.762 118.198 115.700 -0.439 0.000 2.502 391 S HA 0.775 5.245 4.470 -0.000 0.000 0.304 391 S C -0.857 173.688 174.600 -0.092 0.000 1.097 391 S CA -0.327 57.753 58.200 -0.201 0.000 1.045 391 S CB 1.238 64.412 63.200 -0.043 0.000 1.019 391 S HN 0.461 nan 8.310 nan 0.000 0.481 392 I N 3.095 123.654 120.570 -0.018 0.000 2.378 392 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 392 I C -0.522 175.663 176.117 0.112 0.000 0.992 392 I CA -0.361 60.967 61.300 0.046 0.000 1.154 392 I CB 1.345 39.429 38.000 0.140 0.000 1.315 392 I HN 0.466 nan 8.210 nan 0.000 0.448 393 L N 6.179 127.425 121.223 0.038 0.000 2.329 393 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 393 L C -1.612 175.267 176.870 0.014 0.000 1.014 393 L CA -0.395 54.490 54.840 0.074 0.000 0.814 393 L CB 1.235 43.307 42.059 0.022 0.000 1.257 393 L HN 0.420 nan 8.230 nan 0.000 0.424 394 F N 3.623 123.614 119.950 0.068 0.000 2.507 394 F HA 0.718 5.245 4.527 -0.000 0.000 0.325 394 F C 0.109 175.964 175.800 0.092 0.000 1.116 394 F CA -0.443 57.599 58.000 0.072 0.000 0.930 394 F CB 2.190 41.175 39.000 -0.025 0.000 1.146 394 F HN 0.510 nan 8.300 nan 0.000 0.447 395 A N 3.149 126.147 122.820 0.296 0.000 2.356 395 A HA 0.627 4.947 4.320 -0.000 0.000 0.310 395 A C -1.628 176.127 177.584 0.284 0.000 1.075 395 A CA -0.486 51.706 52.037 0.258 0.000 0.746 395 A CB 1.314 20.458 19.000 0.240 0.000 1.221 395 A HN 0.680 nan 8.150 nan 0.000 0.443 396 D N 2.703 123.230 120.400 0.212 0.000 2.964 396 D HA 0.399 5.039 4.640 -0.000 0.000 0.234 396 D C -0.882 175.502 176.300 0.141 0.000 1.223 396 D CA -0.243 53.858 54.000 0.168 0.000 0.889 396 D CB 1.445 42.311 40.800 0.110 0.000 1.609 396 D HN 0.479 nan 8.370 nan 0.000 0.523 397 I N 2.433 123.080 120.570 0.130 0.000 2.529 397 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 397 I C 1.040 177.234 176.117 0.127 0.000 1.082 397 I CA -0.179 61.196 61.300 0.125 0.000 1.406 397 I CB 0.817 38.894 38.000 0.129 0.000 1.405 397 I HN 0.190 nan 8.210 nan 0.000 0.548 398 E N 3.906 124.173 120.200 0.111 0.000 2.354 398 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 398 E C 0.722 177.394 176.600 0.119 0.000 1.036 398 E CA 0.035 56.494 56.400 0.097 0.000 0.876 398 E CB 0.895 30.635 29.700 0.066 0.000 1.009 398 E HN 0.905 nan 8.360 nan 0.000 0.416 399 G N 2.978 111.844 108.800 0.110 0.000 2.356 399 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.296 399 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.296 399 G C 0.278 175.260 174.900 0.137 0.000 1.022 399 G CA 0.644 45.804 45.100 0.100 0.000 0.961 399 G HN 0.632 nan 8.290 nan 0.000 0.510 400 F N 0.738 120.708 119.950 0.033 0.000 2.134 400 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 400 F C 2.557 178.375 175.800 0.030 0.000 1.097 400 F CA 2.526 60.549 58.000 0.038 0.000 1.264 400 F CB -0.273 38.763 39.000 0.059 0.000 1.001 400 F HN 0.211 nan 8.300 nan 0.000 0.479 401 T N -1.230 113.318 114.554 -0.011 0.000 2.821 401 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 401 T C 2.264 176.888 174.700 -0.127 0.000 1.046 401 T CA 1.438 63.469 62.100 -0.114 0.000 1.139 401 T CB -0.520 68.352 68.868 0.007 0.000 0.871 401 T HN 0.333 nan 8.240 nan 0.000 0.454 402 S N 0.820 116.483 115.700 -0.062 0.000 2.355 402 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 402 S C 1.990 176.542 174.600 -0.080 0.000 1.031 402 S CA 0.663 58.833 58.200 -0.050 0.000 0.993 402 S CB -0.441 62.751 63.200 -0.012 0.000 0.859 402 S HN 0.273 nan 8.310 nan 0.000 0.453 403 L N 1.929 123.096 121.223 -0.093 0.000 2.046 403 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 403 L C 2.526 179.293 176.870 -0.172 0.000 1.077 403 L CA 2.060 56.840 54.840 -0.100 0.000 0.747 403 L CB -1.167 40.863 42.059 -0.048 0.000 0.896 403 L HN 0.369 nan 8.230 nan 0.000 0.432 404 A N -2.140 120.486 122.820 -0.324 0.000 2.067 404 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 404 A C 2.361 179.833 177.584 -0.185 0.000 1.158 404 A CA 1.597 53.434 52.037 -0.333 0.000 0.661 404 A CB -0.594 18.061 19.000 -0.576 0.000 0.801 404 A HN 0.490 nan 8.150 nan 0.000 0.452 405 S N -0.436 115.176 115.700 -0.146 0.000 2.406 405 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 405 S C 2.055 176.615 174.600 -0.067 0.000 1.020 405 S CA 1.309 59.456 58.200 -0.090 0.000 0.965 405 S CB -0.137 63.021 63.200 -0.069 0.000 0.798 405 S HN 0.746 nan 8.310 nan 0.000 0.488 406 Q N 0.346 120.106 119.800 -0.067 0.000 2.036 406 Q HA 0.024 4.363 4.340 -0.000 0.000 0.195 406 Q C 1.424 177.397 176.000 -0.044 0.000 0.971 406 Q CA 0.889 56.664 55.803 -0.047 0.000 0.826 406 Q CB -0.273 28.441 28.738 -0.040 0.000 0.896 406 Q HN 0.685 nan 8.270 nan 0.000 0.449 407 C N 1.039 120.308 119.300 -0.051 0.000 2.520 407 C HA 0.454 4.914 4.460 -0.000 0.000 0.376 407 C C 0.860 175.825 174.990 -0.043 0.000 1.268 407 C CA -1.209 57.783 59.018 -0.042 0.000 2.414 407 C CB 0.306 28.022 27.740 -0.039 0.000 2.521 407 C HN 0.213 nan 8.230 nan 0.000 0.618 408 T N 1.387 115.923 114.554 -0.030 0.000 2.906 408 T HA 0.335 4.685 4.350 -0.000 0.000 0.320 408 T C 1.344 176.030 174.700 -0.025 0.000 1.088 408 T CA 0.428 62.513 62.100 -0.025 0.000 1.120 408 T CB 0.572 69.430 68.868 -0.017 0.000 1.000 408 T HN 1.068 nan 8.240 nan 0.000 0.550 409 A N 1.245 124.054 122.820 -0.019 0.000 2.067 409 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 409 A C 2.286 179.872 177.584 0.002 0.000 1.158 409 A CA 1.395 53.426 52.037 -0.010 0.000 0.661 409 A CB -0.602 18.395 19.000 -0.005 0.000 0.801 409 A HN 0.915 nan 8.150 nan 0.000 0.452 410 Q N -0.036 119.763 119.800 -0.001 0.000 2.020 410 Q HA -0.212 4.128 4.340 -0.000 0.000 0.198 410 Q C 2.079 178.079 176.000 -0.000 0.000 0.974 410 Q CA 1.711 57.515 55.803 0.002 0.000 0.829 410 Q CB -0.165 28.572 28.738 -0.001 0.000 0.894 410 Q HN 0.889 nan 8.270 nan 0.000 0.433 411 E N 0.150 120.346 120.200 -0.008 0.000 2.152 411 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 411 E C 2.057 178.651 176.600 -0.011 0.000 0.983 411 E CA 0.951 57.344 56.400 -0.012 0.000 0.818 411 E CB -0.429 29.261 29.700 -0.017 0.000 0.758 411 E HN 0.334 nan 8.360 nan 0.000 0.467 412 L N 1.233 122.452 121.223 -0.006 0.000 2.012 412 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 412 L C 2.365 179.257 176.870 0.036 0.000 1.073 412 L CA 1.542 56.387 54.840 0.009 0.000 0.748 412 L CB -0.454 41.604 42.059 -0.001 0.000 0.891 412 L HN 0.114 nan 8.230 nan 0.000 0.431 413 V N -0.340 119.598 119.914 0.041 0.000 2.490 413 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 413 V C 2.535 178.640 176.094 0.018 0.000 1.061 413 V CA 2.274 64.605 62.300 0.051 0.000 1.064 413 V CB -0.559 31.294 31.823 0.051 0.000 0.670 413 V HN 0.490 nan 8.190 nan 0.000 0.461 414 M N -0.734 118.864 119.600 -0.003 0.000 2.156 414 M HA -0.131 4.348 4.480 -0.000 0.000 0.264 414 M C 2.256 178.523 176.300 -0.055 0.000 1.067 414 M CA 1.881 57.167 55.300 -0.023 0.000 1.131 414 M CB -0.615 31.972 32.600 -0.021 0.000 1.368 414 M HN 0.315 nan 8.290 nan 0.000 0.416 415 T N 0.857 115.375 114.554 -0.061 0.000 2.867 415 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 415 T C 1.675 176.260 174.700 -0.191 0.000 1.057 415 T CA 0.997 63.035 62.100 -0.103 0.000 1.136 415 T CB -0.089 68.735 68.868 -0.073 0.000 0.874 415 T HN 0.129 nan 8.240 nan 0.000 0.466 416 L N 1.467 122.595 121.223 -0.159 0.000 2.179 416 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 416 L C 2.214 178.918 176.870 -0.277 0.000 1.096 416 L CA 1.085 55.746 54.840 -0.298 0.000 0.779 416 L CB -0.615 41.424 42.059 -0.034 0.000 0.922 416 L HN 0.153 nan 8.230 nan 0.000 0.443 417 N N -0.487 118.158 118.700 -0.091 0.000 2.270 417 N HA -0.201 4.539 4.740 -0.000 0.000 0.181 417 N C 1.830 177.282 175.510 -0.097 0.000 1.016 417 N CA 1.026 54.062 53.050 -0.025 0.000 0.870 417 N CB 0.168 38.659 38.487 0.008 0.000 0.979 417 N HN 0.239 nan 8.380 nan 0.000 0.431 418 E N 0.088 120.198 120.200 -0.148 0.000 2.051 418 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 418 E C 1.841 178.284 176.600 -0.261 0.000 0.991 418 E CA 0.809 57.115 56.400 -0.157 0.000 0.799 418 E CB -0.599 29.018 29.700 -0.140 0.000 0.748 418 E HN 0.332 nan 8.360 nan 0.000 0.449 419 L N -0.358 120.595 121.223 -0.450 0.000 1.994 419 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 419 L C 2.137 178.413 176.870 -0.990 0.000 1.071 419 L CA 1.774 56.145 54.840 -0.782 0.000 0.745 419 L CB -0.629 40.819 42.059 -1.018 0.000 0.892 419 L HN 0.262 nan 8.230 nan 0.000 0.431 420 F N -1.005 118.607 119.950 -0.564 0.000 2.407 420 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 420 F C 2.328 178.038 175.800 -0.151 0.000 1.097 420 F CA 0.296 58.053 58.000 -0.405 0.000 1.422 420 F CB -0.466 38.458 39.000 -0.128 0.000 1.067 420 F HN 0.215 nan 8.300 nan 0.000 0.539 421 A N 0.782 123.611 122.820 0.014 0.000 1.897 421 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 421 A C 2.221 179.834 177.584 0.048 0.000 1.181 421 A CA 0.957 53.020 52.037 0.044 0.000 0.620 421 A CB -0.476 18.528 19.000 0.007 0.000 0.821 421 A HN 0.242 nan 8.150 nan 0.000 0.443 422 R N -1.389 119.109 120.500 -0.003 0.000 2.081 422 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 422 R C 1.831 178.252 176.300 0.201 0.000 1.131 422 R CA 1.435 57.571 56.100 0.060 0.000 0.960 422 R CB -0.484 29.830 30.300 0.024 0.000 0.856 422 R HN 0.485 nan 8.270 nan 0.000 0.436 423 F N 1.592 121.496 119.950 -0.076 0.000 2.134 423 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 423 F C 1.889 177.692 175.800 0.005 0.000 1.097 423 F CA 1.069 58.976 58.000 -0.155 0.000 1.264 423 F CB -0.793 37.871 39.000 -0.561 0.000 1.001 423 F HN -0.032 nan 8.300 nan 0.000 0.479 424 D N -0.209 120.362 120.400 0.285 0.000 2.219 424 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 424 D C 2.194 178.562 176.300 0.114 0.000 0.970 424 D CA 0.902 55.032 54.000 0.216 0.000 0.851 424 D CB -0.154 40.750 40.800 0.174 0.000 0.943 424 D HN 0.243 nan 8.370 nan 0.000 0.488 425 K N -0.093 120.363 120.400 0.094 0.000 2.021 425 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 425 K C 2.170 178.787 176.600 0.027 0.000 1.047 425 K CA 0.447 56.761 56.287 0.046 0.000 0.943 425 K CB -0.075 32.449 32.500 0.039 0.000 0.725 425 K HN 0.121 nan 8.250 nan 0.000 0.439 426 L N 0.646 121.895 121.223 0.043 0.000 2.127 426 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 426 L C 2.523 179.386 176.870 -0.012 0.000 1.089 426 L CA 1.036 55.880 54.840 0.007 0.000 0.757 426 L CB -0.635 41.424 42.059 -0.000 0.000 0.899 426 L HN 0.201 nan 8.230 nan 0.000 0.434 427 A N 0.243 123.077 122.820 0.023 0.000 1.898 427 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 427 A C 2.589 180.153 177.584 -0.033 0.000 1.181 427 A CA 1.547 53.592 52.037 0.014 0.000 0.620 427 A CB -0.625 18.419 19.000 0.074 0.000 0.819 427 A HN 0.369 nan 8.150 nan 0.000 0.442 428 A N 0.042 122.840 122.820 -0.036 0.000 1.902 428 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 428 A C 1.901 179.391 177.584 -0.156 0.000 1.181 428 A CA 1.668 53.663 52.037 -0.070 0.000 0.623 428 A CB -0.516 18.456 19.000 -0.046 0.000 0.818 428 A HN 0.655 nan 8.150 nan 0.000 0.443 429 E N 0.282 120.389 120.200 -0.154 0.000 2.017 429 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 429 E C 0.976 177.334 176.600 -0.404 0.000 0.997 429 E CA 1.110 57.371 56.400 -0.231 0.000 0.804 429 E CB -0.287 29.341 29.700 -0.121 0.000 0.757 429 E HN 0.502 nan 8.360 nan 0.000 0.448 430 N N 0.964 119.533 118.700 -0.219 0.000 2.567 430 N HA -0.081 4.659 4.740 -0.000 0.000 0.195 430 N C -0.480 174.997 175.510 -0.055 0.000 1.242 430 N CA 0.590 53.563 53.050 -0.128 0.000 0.884 430 N CB -0.097 38.374 38.487 -0.027 0.000 1.007 430 N HN 0.307 nan 8.380 nan 0.000 0.450 431 H N -2.692 116.376 119.070 -0.004 0.000 2.958 431 H HA -0.162 4.394 4.556 -0.000 0.000 0.274 431 H C -0.139 175.175 175.328 -0.023 0.000 1.184 431 H CA 0.418 56.458 56.048 -0.013 0.000 1.143 431 H CB -2.335 27.423 29.762 -0.007 0.000 1.297 431 H HN 0.287 nan 8.280 nan 0.000 0.356 432 C N 1.081 120.401 119.300 0.034 0.000 2.398 432 C HA 0.554 5.014 4.460 -0.000 0.000 0.364 432 C C 1.017 175.985 174.990 -0.036 0.000 1.219 432 C CA -0.907 58.111 59.018 -0.000 0.000 2.312 432 C CB 1.352 29.087 27.740 -0.008 0.000 2.428 432 C HN 0.375 nan 8.230 nan 0.000 0.564 433 L N 3.977 125.157 121.223 -0.072 0.000 2.294 433 L HA 0.444 4.784 4.340 -0.000 0.000 0.283 433 L C 0.285 177.060 176.870 -0.158 0.000 1.015 433 L CA -0.069 54.706 54.840 -0.109 0.000 0.831 433 L CB 0.177 42.162 42.059 -0.124 0.000 1.217 433 L HN 0.612 nan 8.230 nan 0.000 0.420 434 R N 4.337 124.731 120.500 -0.175 0.000 2.537 434 R HA 0.139 4.479 4.340 -0.000 0.000 0.280 434 R C 0.312 176.383 176.300 -0.380 0.000 1.058 434 R CA -0.048 55.862 56.100 -0.317 0.000 1.057 434 R CB 0.626 30.774 30.300 -0.253 0.000 0.973 434 R HN 0.740 nan 8.270 nan 0.000 0.438 435 I N 2.833 123.021 120.570 -0.636 0.000 2.956 435 I HA 0.105 4.275 4.170 -0.000 0.000 0.233 435 I C 0.570 176.284 176.117 -0.672 0.000 1.054 435 I CA 1.068 61.965 61.300 -0.671 0.000 1.456 435 I CB -0.740 36.642 38.000 -1.031 0.000 1.297 435 I HN 0.513 nan 8.210 nan 0.000 0.448 436 K N -0.034 119.771 120.400 -0.993 0.000 2.469 436 K HA 0.672 4.992 4.320 -0.000 0.000 0.268 436 K C -1.249 175.051 176.600 -0.501 0.000 1.027 436 K CA -0.654 55.301 56.287 -0.553 0.000 0.893 436 K CB 3.045 35.376 32.500 -0.281 0.000 1.460 436 K HN -0.040 nan 8.250 nan 0.000 0.449 437 I N 2.320 122.709 120.570 -0.302 0.000 2.439 437 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 437 I C -0.729 175.298 176.117 -0.149 0.000 1.021 437 I CA -0.607 60.502 61.300 -0.318 0.000 1.091 437 I CB 1.385 39.122 38.000 -0.439 0.000 1.242 437 I HN 0.284 nan 8.210 nan 0.000 0.439 438 L N 6.768 127.939 121.223 -0.087 0.000 2.719 438 L HA 0.475 4.815 4.340 -0.000 0.000 0.236 438 L C 1.192 178.018 176.870 -0.073 0.000 1.221 438 L CA -0.167 54.654 54.840 -0.032 0.000 1.048 438 L CB 0.209 42.278 42.059 0.016 0.000 1.364 438 L HN 1.041 nan 8.230 nan 0.000 0.447 439 G N 1.931 110.687 108.800 -0.072 0.000 5.306 439 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.318 439 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.318 439 G C 0.690 175.402 174.900 -0.312 0.000 1.413 439 G CA 0.567 45.602 45.100 -0.109 0.000 0.981 439 G HN 0.657 nan 8.290 nan 0.000 0.788 440 D N 0.202 120.250 120.400 -0.585 0.000 2.433 440 D HA 0.269 4.909 4.640 -0.000 0.000 0.211 440 D C 0.741 177.026 176.300 -0.025 0.000 1.114 440 D CA 0.623 54.341 54.000 -0.470 0.000 0.837 440 D CB -0.371 39.788 40.800 -1.068 0.000 0.984 440 D HN 0.669 nan 8.370 nan 0.000 0.505 441 C N 1.487 120.765 119.300 -0.035 0.000 2.285 441 C HA 0.585 5.045 4.460 -0.000 0.000 0.335 441 C C -1.032 174.019 174.990 0.102 0.000 1.267 441 C CA -0.651 58.420 59.018 0.087 0.000 1.762 441 C CB -1.188 26.594 27.740 0.069 0.000 2.365 441 C HN 0.327 nan 8.230 nan 0.000 0.527 442 Y N 6.916 127.253 120.300 0.062 0.000 2.350 442 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 442 Y C -0.721 175.192 175.900 0.021 0.000 0.961 442 Y CA -0.682 57.407 58.100 -0.018 0.000 1.100 442 Y CB 0.906 39.439 38.460 0.122 0.000 1.179 442 Y HN 0.777 nan 8.280 nan 0.000 0.454 443 Y N 4.335 124.201 120.300 -0.723 0.000 2.492 443 Y HA 0.763 5.313 4.550 -0.000 0.000 0.346 443 Y C -1.139 174.338 175.900 -0.705 0.000 0.997 443 Y CA -1.526 56.097 58.100 -0.794 0.000 1.025 443 Y CB 0.792 38.358 38.460 -1.490 0.000 1.263 443 Y HN 0.753 nan 8.280 nan 0.000 0.454 444 C N 1.069 120.113 119.300 -0.427 0.000 3.080 444 C HA 0.945 5.405 4.460 -0.000 0.000 0.307 444 C C -1.172 173.695 174.990 -0.205 0.000 1.311 444 C CA -1.110 57.705 59.018 -0.339 0.000 1.533 444 C CB 1.334 28.957 27.740 -0.194 0.000 1.970 444 C HN 0.895 nan 8.230 nan 0.000 0.467 445 V N 1.422 121.240 119.914 -0.161 0.000 2.638 445 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 445 V C -0.100 175.944 176.094 -0.084 0.000 1.052 445 V CA 0.047 62.280 62.300 -0.110 0.000 0.885 445 V CB 1.928 33.686 31.823 -0.108 0.000 0.999 445 V HN 1.097 nan 8.190 nan 0.000 0.424 446 S N 2.547 118.206 115.700 -0.068 0.000 2.475 446 S HA 0.712 5.182 4.470 -0.000 0.000 0.298 446 S C 0.678 175.233 174.600 -0.075 0.000 1.119 446 S CA 0.592 58.774 58.200 -0.029 0.000 1.085 446 S CB 1.230 64.451 63.200 0.035 0.000 1.028 446 S HN 1.828 nan 8.310 nan 0.000 0.489 447 G N 2.844 111.609 108.800 -0.059 0.000 2.154 447 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.186 447 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.186 447 G C -0.499 174.306 174.900 -0.159 0.000 1.000 447 G CA -0.144 44.893 45.100 -0.106 0.000 0.664 447 G HN 0.673 nan 8.290 nan 0.000 0.513 448 L N 0.355 121.488 121.223 -0.150 0.000 2.409 448 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 448 L C -1.118 175.660 176.870 -0.154 0.000 0.992 448 L CA -1.909 52.807 54.840 -0.206 0.000 0.817 448 L CB 2.581 44.528 42.059 -0.187 0.000 1.350 448 L HN -0.041 nan 8.230 nan 0.000 0.411 449 P HA 0.024 nan 4.420 nan 0.000 0.227 449 P C -0.122 177.067 177.300 -0.185 0.000 1.161 449 P CA 0.625 63.599 63.100 -0.210 0.000 0.788 449 P CB 0.663 32.273 31.700 -0.150 0.000 0.822 450 E N 0.155 120.292 120.200 -0.105 0.000 2.231 450 E HA 0.501 4.851 4.350 -0.000 0.000 0.277 450 E C -0.147 176.424 176.600 -0.049 0.000 0.999 450 E CA -0.930 55.441 56.400 -0.049 0.000 0.827 450 E CB 1.413 31.097 29.700 -0.026 0.000 1.101 450 E HN 0.047 nan 8.360 nan 0.000 0.393 451 A N 3.456 126.272 122.820 -0.007 0.000 2.561 451 A HA 0.048 4.368 4.320 -0.000 0.000 0.234 451 A C 0.204 177.792 177.584 0.007 0.000 1.055 451 A CA 0.648 52.691 52.037 0.009 0.000 0.756 451 A CB 0.162 19.187 19.000 0.042 0.000 0.986 451 A HN 0.679 nan 8.150 nan 0.000 0.505 452 R N 1.901 122.426 120.500 0.041 0.000 2.518 452 R HA 0.470 4.810 4.340 -0.000 0.000 0.287 452 R C 0.203 176.567 176.300 0.107 0.000 1.135 452 R CA 0.085 56.207 56.100 0.036 0.000 0.967 452 R CB 0.939 31.238 30.300 -0.002 0.000 1.212 452 R HN 0.867 nan 8.270 nan 0.000 0.422 453 A N 2.694 125.530 122.820 0.027 0.000 2.239 453 A HA -0.063 4.257 4.320 -0.000 0.000 0.209 453 A C 1.070 178.571 177.584 -0.138 0.000 1.171 453 A CA 1.272 53.291 52.037 -0.031 0.000 0.768 453 A CB -0.180 18.815 19.000 -0.008 0.000 0.790 453 A HN 0.806 nan 8.150 nan 0.000 0.478 454 D N -0.875 119.467 120.400 -0.098 0.000 2.339 454 D HA -0.057 4.583 4.640 -0.000 0.000 0.217 454 D C 1.718 178.034 176.300 0.028 0.000 1.050 454 D CA 0.507 54.453 54.000 -0.090 0.000 0.856 454 D CB -0.297 40.429 40.800 -0.123 0.000 0.922 454 D HN 0.736 nan 8.370 nan 0.000 0.518 455 H N -0.373 118.719 119.070 0.036 0.000 2.265 455 H HA -0.189 4.367 4.556 -0.000 0.000 0.293 455 H C 1.780 177.114 175.328 0.011 0.000 1.089 455 H CA 1.579 57.622 56.048 -0.008 0.000 1.244 455 H CB -0.580 29.118 29.762 -0.106 0.000 1.355 455 H HN 0.127 nan 8.280 nan 0.000 0.485 456 A N 1.581 124.405 122.820 0.007 0.000 1.940 456 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 456 A C 2.071 179.648 177.584 -0.011 0.000 1.176 456 A CA 1.790 53.849 52.037 0.038 0.000 0.631 456 A CB -0.977 18.002 19.000 -0.035 0.000 0.814 456 A HN 0.647 nan 8.150 nan 0.000 0.446 457 H N -1.136 117.953 119.070 0.031 0.000 2.357 457 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 457 H C 2.258 177.628 175.328 0.068 0.000 1.082 457 H CA 1.639 57.750 56.048 0.105 0.000 1.342 457 H CB -0.659 29.181 29.762 0.130 0.000 1.389 457 H HN 0.522 nan 8.280 nan 0.000 0.511 458 C N -0.298 119.121 119.300 0.197 0.000 2.413 458 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 458 C C 3.024 178.052 174.990 0.065 0.000 1.228 458 C CA 0.924 60.025 59.018 0.139 0.000 1.731 458 C CB -0.922 26.908 27.740 0.150 0.000 2.042 458 C HN 0.688 nan 8.230 nan 0.000 0.468 459 C N 0.246 119.570 119.300 0.042 0.000 2.429 459 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 459 C C 2.757 177.720 174.990 -0.046 0.000 1.262 459 C CA 1.144 60.161 59.018 -0.001 0.000 1.733 459 C CB -1.297 26.447 27.740 0.006 0.000 2.010 459 C HN 0.557 nan 8.230 nan 0.000 0.483 460 V N 0.571 120.427 119.914 -0.096 0.000 2.358 460 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 460 V C 2.567 178.558 176.094 -0.171 0.000 1.047 460 V CA 1.782 63.946 62.300 -0.227 0.000 1.035 460 V CB -0.623 30.881 31.823 -0.532 0.000 0.658 460 V HN 0.504 nan 8.190 nan 0.000 0.452 461 E N -0.488 119.674 120.200 -0.063 0.000 2.106 461 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 461 E C 2.069 178.656 176.600 -0.022 0.000 0.984 461 E CA 1.370 57.775 56.400 0.008 0.000 0.806 461 E CB -0.311 29.441 29.700 0.087 0.000 0.750 461 E HN 0.539 nan 8.360 nan 0.000 0.458 462 M N 0.286 119.865 119.600 -0.034 0.000 2.108 462 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 462 M C 1.995 178.226 176.300 -0.114 0.000 1.066 462 M CA 2.060 57.322 55.300 -0.064 0.000 1.107 462 M CB -0.665 31.908 32.600 -0.046 0.000 1.356 462 M HN 0.059 nan 8.290 nan 0.000 0.406 463 G N -0.166 108.575 108.800 -0.099 0.000 2.408 463 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 463 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 463 G C 1.416 176.259 174.900 -0.095 0.000 1.150 463 G CA 0.955 45.990 45.100 -0.108 0.000 0.776 463 G HN 0.411 nan 8.290 nan 0.000 0.542 464 M N 1.202 120.761 119.600 -0.069 0.000 2.080 464 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 464 M C 1.999 178.277 176.300 -0.035 0.000 1.068 464 M CA 1.186 56.465 55.300 -0.035 0.000 1.109 464 M CB -0.979 31.619 32.600 -0.004 0.000 1.342 464 M HN 0.116 nan 8.290 nan 0.000 0.405 465 D N -0.148 120.222 120.400 -0.049 0.000 2.178 465 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 465 D C 2.123 178.376 176.300 -0.078 0.000 0.974 465 D CA 0.972 54.945 54.000 -0.045 0.000 0.841 465 D CB -0.120 40.655 40.800 -0.041 0.000 0.953 465 D HN 0.354 nan 8.370 nan 0.000 0.478 466 M N 0.222 119.707 119.600 -0.191 0.000 2.059 466 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 466 M C 2.374 178.615 176.300 -0.099 0.000 1.072 466 M CA 1.257 56.341 55.300 -0.361 0.000 1.117 466 M CB -0.294 31.938 32.600 -0.612 0.000 1.320 466 M HN -0.028 nan 8.290 nan 0.000 0.408 467 I N -0.230 120.300 120.570 -0.067 0.000 2.248 467 I HA -0.328 3.841 4.170 -0.000 0.000 0.248 467 I C 2.369 178.502 176.117 0.027 0.000 1.107 467 I CA 1.610 62.911 61.300 0.002 0.000 1.373 467 I CB -0.603 37.396 38.000 -0.000 0.000 1.055 467 I HN 0.439 nan 8.210 nan 0.000 0.418 468 E N 1.095 121.305 120.200 0.018 0.000 2.107 468 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 468 E C 2.281 178.908 176.600 0.044 0.000 0.982 468 E CA 1.049 57.465 56.400 0.027 0.000 0.809 468 E CB 0.016 29.728 29.700 0.019 0.000 0.756 468 E HN 0.474 nan 8.360 nan 0.000 0.459 469 A N 0.910 123.775 122.820 0.075 0.000 1.902 469 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 469 A C 2.106 179.746 177.584 0.094 0.000 1.181 469 A CA 1.221 53.326 52.037 0.113 0.000 0.623 469 A CB -0.578 18.570 19.000 0.248 0.000 0.818 469 A HN 0.326 nan 8.150 nan 0.000 0.443 470 I N -0.118 120.530 120.570 0.130 0.000 2.361 470 I HA -0.201 3.968 4.170 -0.000 0.000 0.251 470 I C 2.502 178.635 176.117 0.027 0.000 1.133 470 I CA 1.274 62.618 61.300 0.074 0.000 1.413 470 I CB -0.221 37.846 38.000 0.112 0.000 1.073 470 I HN 0.196 nan 8.210 nan 0.000 0.424 471 S N 0.878 116.598 115.700 0.032 0.000 2.383 471 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 471 S C 1.986 176.590 174.600 0.007 0.000 1.026 471 S CA 1.089 59.300 58.200 0.018 0.000 0.981 471 S CB -0.239 62.973 63.200 0.020 0.000 0.818 471 S HN 0.349 nan 8.310 nan 0.000 0.472 472 L N 0.900 122.127 121.223 0.007 0.000 2.056 472 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 472 L C 2.226 179.086 176.870 -0.017 0.000 1.078 472 L CA 0.790 55.628 54.840 -0.003 0.000 0.749 472 L CB -0.631 41.428 42.059 -0.000 0.000 0.901 472 L HN 0.186 nan 8.230 nan 0.000 0.433 473 V N -0.402 119.495 119.914 -0.029 0.000 2.667 473 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 473 V C 2.615 178.683 176.094 -0.042 0.000 1.065 473 V CA 1.321 63.589 62.300 -0.053 0.000 1.083 473 V CB -0.613 31.151 31.823 -0.099 0.000 0.692 473 V HN 0.388 nan 8.190 nan 0.000 0.468 474 R N -0.080 120.404 120.500 -0.026 0.000 2.092 474 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 474 R C 2.282 178.573 176.300 -0.015 0.000 1.119 474 R CA 1.748 57.838 56.100 -0.018 0.000 0.970 474 R CB 0.009 30.306 30.300 -0.005 0.000 0.864 474 R HN 0.637 nan 8.270 nan 0.000 0.440 475 E N -0.131 120.061 120.200 -0.012 0.000 2.060 475 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 475 E C 1.961 178.553 176.600 -0.014 0.000 0.974 475 E CA 0.803 57.197 56.400 -0.010 0.000 0.808 475 E CB -0.093 29.603 29.700 -0.006 0.000 0.768 475 E HN 0.250 nan 8.360 nan 0.000 0.453 476 M N 0.819 120.408 119.600 -0.018 0.000 2.149 476 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 476 M C 1.463 177.748 176.300 -0.024 0.000 1.064 476 M CA 1.586 56.873 55.300 -0.021 0.000 1.102 476 M CB 0.011 32.595 32.600 -0.025 0.000 1.369 476 M HN 0.014 nan 8.290 nan 0.000 0.408 477 T N -0.928 113.608 114.554 -0.030 0.000 3.037 477 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 477 T C 1.153 175.839 174.700 -0.024 0.000 1.073 477 T CA 0.695 62.776 62.100 -0.031 0.000 1.091 477 T CB 0.115 68.957 68.868 -0.044 0.000 0.935 477 T HN 0.690 nan 8.240 nan 0.000 0.488 478 G N 1.587 110.375 108.800 -0.020 0.000 2.155 478 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 478 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 478 G C 0.179 175.070 174.900 -0.015 0.000 0.983 478 G CA 0.185 45.276 45.100 -0.015 0.000 0.676 478 G HN 0.539 nan 8.290 nan 0.000 0.528 479 V N 0.531 120.433 119.914 -0.020 0.000 2.539 479 V HA 0.449 4.569 4.120 -0.000 0.000 0.292 479 V C 0.785 176.872 176.094 -0.011 0.000 1.045 479 V CA -0.485 61.804 62.300 -0.018 0.000 0.945 479 V CB 1.767 33.574 31.823 -0.025 0.000 0.993 479 V HN 0.345 nan 8.190 nan 0.000 0.464 480 N N 3.826 122.524 118.700 -0.004 0.000 3.050 480 N HA 0.113 4.853 4.740 -0.000 0.000 0.289 480 N C -0.592 174.926 175.510 0.015 0.000 1.209 480 N CA -0.195 52.858 53.050 0.005 0.000 1.154 480 N CB -0.035 38.456 38.487 0.007 0.000 1.444 480 N HN 0.542 nan 8.380 nan 0.000 0.529 481 V N 0.365 120.284 119.914 0.009 0.000 2.370 481 V HA 0.626 4.746 4.120 -0.000 0.000 0.283 481 V C -0.191 175.920 176.094 0.028 0.000 1.023 481 V CA -0.948 61.363 62.300 0.018 0.000 0.857 481 V CB 1.165 32.977 31.823 -0.018 0.000 0.985 481 V HN 0.323 nan 8.190 nan 0.000 0.443 482 N N 4.821 123.550 118.700 0.049 0.000 2.229 482 N HA 0.711 5.451 4.740 -0.000 0.000 0.298 482 N C -1.222 174.333 175.510 0.075 0.000 1.114 482 N CA -0.598 52.485 53.050 0.054 0.000 0.776 482 N CB 2.573 41.087 38.487 0.044 0.000 1.501 482 N HN 0.675 nan 8.380 nan 0.000 0.474 483 M N 1.180 120.830 119.600 0.082 0.000 2.619 483 M HA 0.489 4.969 4.480 -0.000 0.000 0.297 483 M C -0.574 175.774 176.300 0.079 0.000 1.229 483 M CA -0.658 54.703 55.300 0.102 0.000 0.860 483 M CB 3.013 35.702 32.600 0.149 0.000 1.741 483 M HN 0.124 nan 8.290 nan 0.000 0.462 484 R N 0.815 121.366 120.500 0.084 0.000 2.562 484 R HA 0.745 5.085 4.340 -0.000 0.000 0.298 484 R C -1.397 174.959 176.300 0.092 0.000 0.961 484 R CA -0.812 55.328 56.100 0.067 0.000 0.881 484 R CB 2.207 32.534 30.300 0.044 0.000 1.159 484 R HN 0.421 nan 8.270 nan 0.000 0.450 485 V N 1.417 121.384 119.914 0.089 0.000 2.513 485 V HA 0.650 4.770 4.120 -0.000 0.000 0.299 485 V C 0.373 176.554 176.094 0.145 0.000 1.035 485 V CA -0.753 61.611 62.300 0.106 0.000 0.889 485 V CB 1.860 33.718 31.823 0.059 0.000 0.988 485 V HN 0.963 nan 8.190 nan 0.000 0.440 486 G N 4.312 113.217 108.800 0.175 0.000 2.566 486 G HA2 0.802 4.762 3.960 -0.000 0.000 0.311 486 G HA3 0.802 4.762 3.960 -0.000 0.000 0.311 486 G C -1.239 173.774 174.900 0.188 0.000 1.322 486 G CA -0.479 44.735 45.100 0.189 0.000 0.969 486 G HN 0.576 nan 8.290 nan 0.000 0.490 487 I N 1.144 121.804 120.570 0.150 0.000 2.619 487 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 487 I C -0.899 175.333 176.117 0.193 0.000 1.100 487 I CA -0.894 60.494 61.300 0.146 0.000 1.043 487 I CB 2.842 40.889 38.000 0.078 0.000 1.239 487 I HN 0.653 nan 8.210 nan 0.000 0.420 488 H N 3.143 122.261 119.070 0.079 0.000 3.016 488 H HA 0.663 5.219 4.556 -0.000 0.000 0.362 488 H C -1.669 173.701 175.328 0.070 0.000 1.233 488 H CA -0.476 55.618 56.048 0.078 0.000 1.124 488 H CB 2.239 32.043 29.762 0.070 0.000 1.850 488 H HN 0.499 nan 8.280 nan 0.000 0.549 489 S N 1.182 116.455 115.700 -0.712 0.000 2.536 489 S HA 0.825 5.295 4.470 -0.000 0.000 0.287 489 S C -0.302 173.968 174.600 -0.549 0.000 1.101 489 S CA -0.042 57.880 58.200 -0.463 0.000 0.950 489 S CB 1.794 64.883 63.200 -0.185 0.000 1.056 489 S HN 1.107 nan 8.310 nan 0.000 0.481 490 G N 1.829 110.453 108.800 -0.293 0.000 2.441 490 G HA2 0.390 4.349 3.960 -0.000 0.000 0.225 490 G HA3 0.390 4.349 3.960 -0.000 0.000 0.225 490 G C -1.793 173.058 174.900 -0.082 0.000 1.200 490 G CA -0.948 44.089 45.100 -0.105 0.000 0.947 490 G HN 0.821 nan 8.290 nan 0.000 0.484 491 R N -1.005 119.487 120.500 -0.014 0.000 2.598 491 R HA 0.831 5.171 4.340 -0.000 0.000 0.279 491 R C -0.369 175.926 176.300 -0.009 0.000 0.984 491 R CA -0.569 55.514 56.100 -0.029 0.000 0.999 491 R CB 2.030 32.312 30.300 -0.029 0.000 1.114 491 R HN 1.377 nan 8.270 nan 0.000 0.493 492 V N -1.402 118.495 119.914 -0.029 0.000 3.049 492 V HA 0.482 4.601 4.120 -0.000 0.000 0.309 492 V C -1.260 174.834 176.094 -0.000 0.000 1.148 492 V CA -1.058 61.255 62.300 0.020 0.000 0.990 492 V CB 1.915 33.746 31.823 0.012 0.000 1.039 492 V HN 0.935 nan 8.190 nan 0.000 0.430 493 H N 2.014 121.180 119.070 0.160 0.000 2.458 493 H HA 0.821 5.377 4.556 -0.000 0.000 0.330 493 H C 0.149 175.613 175.328 0.227 0.000 1.111 493 H CA 0.424 56.604 56.048 0.219 0.000 1.245 493 H CB 1.522 31.444 29.762 0.266 0.000 1.456 493 H HN 1.235 nan 8.280 nan 0.000 0.488 494 C N 2.032 121.502 119.300 0.284 0.000 2.971 494 C HA 1.026 5.485 4.460 -0.000 0.000 0.310 494 C C 0.662 175.686 174.990 0.056 0.000 1.285 494 C CA 0.229 59.196 59.018 -0.085 0.000 1.593 494 C CB 0.997 28.617 27.740 -0.201 0.000 2.076 494 C HN 1.046 nan 8.230 nan 0.000 0.472 495 G N 0.224 108.806 108.800 -0.363 0.000 2.366 495 G HA2 0.553 4.513 3.960 -0.000 0.000 0.190 495 G HA3 0.553 4.513 3.960 -0.000 0.000 0.190 495 G C -0.994 173.865 174.900 -0.068 0.000 1.299 495 G CA 0.580 45.664 45.100 -0.027 0.000 1.056 495 G HN 2.326 nan 8.290 nan 0.000 0.468 496 V N -1.772 118.125 119.914 -0.027 0.000 3.078 496 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 496 V C -0.564 175.451 176.094 -0.131 0.000 1.138 496 V CA -1.075 61.098 62.300 -0.212 0.000 1.007 496 V CB 1.784 33.026 31.823 -0.969 0.000 1.045 496 V HN 0.973 nan 8.190 nan 0.000 0.432 497 L N 2.393 123.590 121.223 -0.043 0.000 2.408 497 L HA 0.920 5.260 4.340 -0.000 0.000 0.268 497 L C 0.623 177.568 176.870 0.124 0.000 0.986 497 L CA 0.273 55.114 54.840 0.002 0.000 0.820 497 L CB 1.750 43.797 42.059 -0.019 0.000 1.303 497 L HN 1.469 nan 8.230 nan 0.000 0.411 498 G N 1.623 110.516 108.800 0.156 0.000 2.548 498 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.208 498 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.208 498 G C -0.136 174.978 174.900 0.357 0.000 1.308 498 G CA -0.171 45.045 45.100 0.193 0.000 0.924 498 G HN 0.515 nan 8.290 nan 0.000 0.540 499 L N -0.472 120.864 121.223 0.188 0.000 2.624 499 L HA 0.385 4.724 4.340 -0.000 0.000 0.222 499 L C 1.506 178.302 176.870 -0.124 0.000 1.046 499 L CA -0.030 54.842 54.840 0.053 0.000 0.872 499 L CB -0.007 42.035 42.059 -0.029 0.000 1.190 499 L HN 0.386 nan 8.230 nan 0.000 0.487 500 R N 1.065 121.555 120.500 -0.017 0.000 2.668 500 R HA 0.324 4.664 4.340 -0.000 0.000 0.279 500 R C -0.327 176.004 176.300 0.052 0.000 0.976 500 R CA -0.791 55.276 56.100 -0.054 0.000 0.978 500 R CB 1.076 31.356 30.300 -0.034 0.000 1.133 500 R HN -0.057 nan 8.270 nan 0.000 0.484 501 K N 0.862 121.274 120.400 0.020 0.000 3.148 501 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 501 K C -0.704 176.029 176.600 0.222 0.000 0.996 501 K CA 0.624 56.964 56.287 0.088 0.000 0.737 501 K CB -0.936 31.607 32.500 0.072 0.000 1.308 501 K HN 0.519 nan 8.250 nan 0.000 0.470 502 W N 1.657 122.961 121.300 0.006 0.000 2.295 502 W HA 0.044 4.704 4.660 -0.000 0.000 0.335 502 W C 0.983 177.521 176.519 0.031 0.000 1.351 502 W CA 0.354 57.711 57.345 0.020 0.000 1.273 502 W CB 0.157 29.614 29.460 -0.004 0.000 1.214 502 W HN 0.161 nan 8.180 nan 0.000 0.563 503 Q N 3.508 123.431 119.800 0.205 0.000 2.263 503 Q HA 0.147 4.487 4.340 -0.000 0.000 0.266 503 Q C -0.893 175.140 176.000 0.054 0.000 1.002 503 Q CA -1.171 54.700 55.803 0.113 0.000 0.790 503 Q CB 2.079 30.856 28.738 0.064 0.000 1.272 503 Q HN 0.230 nan 8.270 nan 0.000 0.435 504 F N 2.754 122.645 119.950 -0.098 0.000 2.612 504 F HA 0.011 4.537 4.527 -0.000 0.000 0.389 504 F C 0.027 175.677 175.800 -0.250 0.000 1.055 504 F CA 1.129 59.032 58.000 -0.162 0.000 1.232 504 F CB 0.343 39.246 39.000 -0.161 0.000 1.044 504 F HN 0.485 nan 8.300 nan 0.000 0.560 505 D N 3.381 123.215 120.400 -0.943 0.000 2.596 505 D HA 0.561 5.201 4.640 -0.000 0.000 0.262 505 D C -1.528 173.851 176.300 -1.535 0.000 1.210 505 D CA -0.200 53.194 54.000 -1.010 0.000 0.873 505 D CB 2.373 42.727 40.800 -0.743 0.000 1.408 505 D HN 0.351 nan 8.370 nan 0.000 0.441 506 V N -1.474 117.684 119.914 -1.261 0.000 2.735 506 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 506 V C -1.008 174.523 176.094 -0.939 0.000 1.061 506 V CA -0.733 60.989 62.300 -0.964 0.000 0.913 506 V CB 2.366 33.962 31.823 -0.378 0.000 1.005 506 V HN 0.475 nan 8.190 nan 0.000 0.428 507 W N 1.893 123.209 121.300 0.026 0.000 3.127 507 W HA 0.807 5.467 4.660 0.000 0.000 0.330 507 W C -0.204 176.365 176.519 0.084 0.000 1.187 507 W CA -0.009 57.363 57.345 0.045 0.000 1.198 507 W CB 2.081 31.552 29.460 0.018 0.000 1.408 507 W HN 1.216 nan 8.180 nan 0.000 0.529 508 S N -0.151 115.727 115.700 0.297 0.000 2.732 508 S HA -0.040 4.430 4.470 -0.000 0.000 0.276 508 S C -0.152 174.539 174.600 0.150 0.000 0.917 508 S CA -0.716 57.615 58.200 0.217 0.000 0.985 508 S CB 0.383 63.697 63.200 0.189 0.000 1.244 508 S HN 0.382 nan 8.310 nan 0.000 0.458 509 N N 1.284 120.062 118.700 0.131 0.000 2.149 509 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 509 N C 1.000 176.571 175.510 0.100 0.000 1.019 509 N CA 1.857 54.969 53.050 0.103 0.000 0.857 509 N CB -0.698 37.843 38.487 0.090 0.000 0.997 509 N HN 0.652 nan 8.380 nan 0.000 0.426 510 D N 0.228 120.722 120.400 0.156 0.000 2.144 510 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 510 D C 2.019 178.460 176.300 0.234 0.000 0.984 510 D CA 0.578 54.744 54.000 0.276 0.000 0.834 510 D CB -0.131 40.832 40.800 0.271 0.000 0.955 510 D HN 0.069 nan 8.370 nan 0.000 0.465 511 V N 1.008 121.011 119.914 0.148 0.000 2.379 511 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 511 V C 2.505 178.589 176.094 -0.017 0.000 1.044 511 V CA 1.667 64.046 62.300 0.131 0.000 1.036 511 V CB -0.849 31.046 31.823 0.120 0.000 0.664 511 V HN 0.181 nan 8.190 nan 0.000 0.453 512 T N 0.962 115.490 114.554 -0.043 0.000 2.720 512 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 512 T C 1.918 176.450 174.700 -0.279 0.000 1.037 512 T CA 1.940 63.939 62.100 -0.169 0.000 1.144 512 T CB -0.365 68.460 68.868 -0.070 0.000 0.864 512 T HN 0.316 nan 8.240 nan 0.000 0.444 513 L N 1.662 122.778 121.223 -0.178 0.000 2.046 513 L HA 0.119 4.458 4.340 -0.000 0.000 0.208 513 L C 2.613 179.371 176.870 -0.187 0.000 1.077 513 L CA 1.931 56.645 54.840 -0.210 0.000 0.747 513 L CB -1.231 40.682 42.059 -0.243 0.000 0.896 513 L HN 0.216 nan 8.230 nan 0.000 0.432 514 A N -0.378 122.390 122.820 -0.086 0.000 1.940 514 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 514 A C 2.308 179.706 177.584 -0.311 0.000 1.176 514 A CA 2.010 54.053 52.037 0.011 0.000 0.631 514 A CB -1.091 18.070 19.000 0.267 0.000 0.814 514 A HN 0.730 nan 8.150 nan 0.000 0.446 515 N N -1.281 116.936 118.700 -0.805 0.000 2.142 515 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 515 N C 1.627 176.727 175.510 -0.683 0.000 1.023 515 N CA 1.274 53.556 53.050 -1.281 0.000 0.852 515 N CB -0.334 37.349 38.487 -1.340 0.000 0.998 515 N HN 0.647 nan 8.380 nan 0.000 0.424 516 H N -0.079 118.696 119.070 -0.490 0.000 2.457 516 H HA -0.009 4.547 4.556 -0.000 0.000 0.294 516 H C 1.933 177.179 175.328 -0.136 0.000 1.064 516 H CA 0.767 56.614 56.048 -0.337 0.000 1.330 516 H CB 0.218 29.692 29.762 -0.481 0.000 1.395 516 H HN 0.323 nan 8.280 nan 0.000 0.541 517 M N 0.416 120.024 119.600 0.012 0.000 2.175 517 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 517 M C 2.284 178.694 176.300 0.185 0.000 1.063 517 M CA 1.035 56.439 55.300 0.174 0.000 1.119 517 M CB -0.638 32.038 32.600 0.127 0.000 1.377 517 M HN 0.312 nan 8.290 nan 0.000 0.415 518 E N 0.611 120.837 120.200 0.044 0.000 2.072 518 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 518 E C 1.835 178.432 176.600 -0.006 0.000 0.985 518 E CA 1.541 57.968 56.400 0.045 0.000 0.801 518 E CB 0.011 29.737 29.700 0.044 0.000 0.750 518 E HN 0.363 nan 8.360 nan 0.000 0.452 519 A N 0.630 123.412 122.820 -0.063 0.000 1.969 519 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 519 A C 2.263 179.833 177.584 -0.022 0.000 1.169 519 A CA 1.581 53.585 52.037 -0.055 0.000 0.635 519 A CB -0.681 18.259 19.000 -0.100 0.000 0.810 519 A HN 0.375 nan 8.150 nan 0.000 0.445 520 G N -0.924 107.874 108.800 -0.004 0.000 3.284 520 G HA2 0.426 4.386 3.960 -0.000 0.000 0.236 520 G HA3 0.426 4.386 3.960 -0.000 0.000 0.236 520 G C 0.701 175.416 174.900 -0.308 0.000 1.158 520 G CA 0.582 45.647 45.100 -0.059 0.000 0.774 520 G HN 0.693 nan 8.290 nan 0.000 0.545 521 G N -0.063 108.592 108.800 -0.242 0.000 2.508 521 G HA2 0.524 4.484 3.960 -0.000 0.000 0.278 521 G HA3 0.524 4.484 3.960 -0.000 0.000 0.278 521 G C -0.422 174.351 174.900 -0.212 0.000 1.389 521 G CA -0.588 44.302 45.100 -0.351 0.000 1.050 521 G HN 0.219 nan 8.290 nan 0.000 0.522 522 K N -0.805 119.525 120.400 -0.117 0.000 2.375 522 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 522 K C -0.217 176.378 176.600 -0.008 0.000 0.942 522 K CA -0.704 55.549 56.287 -0.057 0.000 0.806 522 K CB 2.279 34.751 32.500 -0.046 0.000 1.227 522 K HN 0.617 nan 8.250 nan 0.000 0.430 523 A N 1.057 123.879 122.820 0.002 0.000 2.566 523 A HA 0.322 4.642 4.320 -0.000 0.000 0.245 523 A C 1.053 178.651 177.584 0.024 0.000 1.056 523 A CA 1.232 53.280 52.037 0.019 0.000 0.757 523 A CB -0.946 18.065 19.000 0.019 0.000 0.979 523 A HN 0.972 nan 8.150 nan 0.000 0.508 524 G N 2.493 111.313 108.800 0.033 0.000 2.198 524 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 524 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 524 G C 0.194 175.113 174.900 0.031 0.000 1.025 524 G CA 0.786 45.905 45.100 0.032 0.000 0.769 524 G HN 1.027 nan 8.290 nan 0.000 0.507 525 R N -1.298 119.223 120.500 0.036 0.000 2.799 525 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 525 R C -0.500 175.835 176.300 0.059 0.000 1.010 525 R CA -1.139 54.988 56.100 0.044 0.000 0.916 525 R CB 1.502 31.831 30.300 0.048 0.000 1.228 525 R HN 0.142 nan 8.270 nan 0.000 0.469 526 I N 1.889 122.497 120.570 0.064 0.000 2.307 526 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 526 I C 0.060 176.262 176.117 0.143 0.000 1.021 526 I CA -0.340 61.005 61.300 0.075 0.000 1.224 526 I CB 0.815 38.822 38.000 0.011 0.000 1.376 526 I HN 0.351 nan 8.210 nan 0.000 0.470 527 H N 8.155 127.254 119.070 0.049 0.000 2.640 527 H HA 0.474 5.030 4.556 -0.000 0.000 0.297 527 H C -0.737 174.645 175.328 0.090 0.000 1.073 527 H CA -0.615 55.472 56.048 0.066 0.000 1.305 527 H CB 1.109 30.902 29.762 0.051 0.000 1.404 527 H HN 0.634 nan 8.280 nan 0.000 0.459 528 I N 2.262 122.801 120.570 -0.053 0.000 2.797 528 I HA 0.481 4.651 4.170 -0.000 0.000 0.307 528 I C 0.183 176.306 176.117 0.011 0.000 1.033 528 I CA -0.811 60.488 61.300 -0.001 0.000 1.071 528 I CB 2.289 40.327 38.000 0.062 0.000 1.255 528 I HN 0.427 nan 8.210 nan 0.000 0.445 529 T N 0.203 114.830 114.554 0.121 0.000 2.849 529 T HA 0.295 4.645 4.350 -0.000 0.000 0.276 529 T C 0.813 175.722 174.700 0.348 0.000 0.971 529 T CA -0.475 61.738 62.100 0.188 0.000 0.949 529 T CB 1.464 70.492 68.868 0.266 0.000 1.093 529 T HN 0.886 nan 8.240 nan 0.000 0.545 530 K N -0.038 120.583 120.400 0.368 0.000 2.097 530 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 530 K C 2.432 179.153 176.600 0.201 0.000 1.050 530 K CA 1.144 57.666 56.287 0.392 0.000 0.938 530 K CB -0.849 31.845 32.500 0.324 0.000 0.718 530 K HN 0.697 nan 8.250 nan 0.000 0.442 531 A N 0.585 123.542 122.820 0.228 0.000 1.883 531 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 531 A C 2.168 179.886 177.584 0.222 0.000 1.186 531 A CA 2.283 54.434 52.037 0.191 0.000 0.624 531 A CB -1.059 18.096 19.000 0.258 0.000 0.822 531 A HN 0.417 nan 8.150 nan 0.000 0.444 532 T N -0.213 114.477 114.554 0.227 0.000 2.867 532 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 532 T C 1.760 176.534 174.700 0.124 0.000 1.057 532 T CA 1.328 63.551 62.100 0.205 0.000 1.136 532 T CB -0.265 68.682 68.868 0.131 0.000 0.874 532 T HN 0.269 nan 8.240 nan 0.000 0.466 533 L N 1.945 123.201 121.223 0.055 0.000 2.093 533 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 533 L C 2.554 179.381 176.870 -0.071 0.000 1.085 533 L CA 1.716 56.512 54.840 -0.073 0.000 0.755 533 L CB -0.733 41.170 42.059 -0.260 0.000 0.904 533 L HN 0.312 nan 8.230 nan 0.000 0.435 534 S N -2.316 113.345 115.700 -0.066 0.000 2.481 534 S HA -0.160 4.309 4.470 -0.000 0.000 0.231 534 S C 1.785 176.282 174.600 -0.171 0.000 0.996 534 S CA 0.777 58.889 58.200 -0.147 0.000 0.942 534 S CB -0.753 62.314 63.200 -0.221 0.000 0.768 534 S HN 0.562 nan 8.310 nan 0.000 0.520 535 Y N 0.766 121.045 120.300 -0.034 0.000 2.500 535 Y HA 0.440 4.990 4.550 -0.000 0.000 0.270 535 Y C 1.759 177.592 175.900 -0.112 0.000 1.134 535 Y CA -0.106 57.962 58.100 -0.054 0.000 1.293 535 Y CB 0.090 38.527 38.460 -0.039 0.000 1.063 535 Y HN 0.220 nan 8.280 nan 0.000 0.534 536 L N -0.068 121.142 121.223 -0.022 0.000 2.554 536 L HA -0.038 4.302 4.340 -0.000 0.000 0.226 536 L C 0.290 177.134 176.870 -0.043 0.000 1.137 536 L CA 0.556 55.270 54.840 -0.210 0.000 0.863 536 L CB -0.583 41.416 42.059 -0.099 0.000 0.985 536 L HN 0.376 nan 8.230 nan 0.000 0.451 537 N N 0.196 118.912 118.700 0.026 0.000 2.678 537 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 537 N C 0.928 176.446 175.510 0.013 0.000 1.119 537 N CA 0.173 53.248 53.050 0.042 0.000 0.718 537 N CB -0.940 37.610 38.487 0.104 0.000 1.060 537 N HN 0.594 nan 8.380 nan 0.000 0.552 538 G N -0.241 108.550 108.800 -0.015 0.000 2.176 538 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 538 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 538 G C 0.242 175.115 174.900 -0.046 0.000 1.024 538 G CA 0.437 45.518 45.100 -0.031 0.000 0.755 538 G HN 0.598 nan 8.290 nan 0.000 0.507 539 D N -1.150 119.213 120.400 -0.062 0.000 2.349 539 D HA 0.148 4.788 4.640 -0.000 0.000 0.215 539 D C 0.180 176.184 176.300 -0.492 0.000 1.016 539 D CA 0.735 54.592 54.000 -0.239 0.000 0.870 539 D CB 0.303 40.965 40.800 -0.231 0.000 0.917 539 D HN 0.556 nan 8.370 nan 0.000 0.524 540 Y N 0.684 120.965 120.300 -0.031 0.000 2.462 540 Y HA 0.264 4.814 4.550 -0.000 0.000 0.346 540 Y C 0.240 176.121 175.900 -0.032 0.000 0.976 540 Y CA -0.998 57.087 58.100 -0.026 0.000 1.044 540 Y CB 1.506 39.946 38.460 -0.033 0.000 1.230 540 Y HN -0.325 nan 8.280 nan 0.000 0.455 541 E N 2.965 123.241 120.200 0.127 0.000 2.152 541 E HA 0.400 4.750 4.350 -0.000 0.000 0.285 541 E C -0.662 175.990 176.600 0.087 0.000 1.043 541 E CA -0.508 55.936 56.400 0.073 0.000 0.839 541 E CB 1.045 30.777 29.700 0.053 0.000 1.069 541 E HN 0.467 nan 8.360 nan 0.000 0.399 542 V N 0.492 120.442 119.914 0.060 0.000 3.177 542 V HA 0.638 4.758 4.120 -0.000 0.000 0.319 542 V C -0.297 175.867 176.094 0.117 0.000 1.125 542 V CA -0.871 61.482 62.300 0.087 0.000 1.029 542 V CB 1.840 33.693 31.823 0.049 0.000 1.119 542 V HN 0.754 nan 8.190 nan 0.000 0.452 543 E N 0.349 120.653 120.200 0.175 0.000 2.393 543 E HA 0.617 4.967 4.350 -0.000 0.000 0.273 543 E C -3.198 173.544 176.600 0.237 0.000 0.918 543 E CA -2.521 53.982 56.400 0.171 0.000 0.773 543 E CB 2.062 31.832 29.700 0.116 0.000 1.275 543 E HN 0.445 nan 8.360 nan 0.000 0.451 544 P HA 0.005 nan 4.420 nan 0.000 0.261 544 P C 0.421 177.757 177.300 0.060 0.000 1.183 544 P CA 0.624 63.785 63.100 0.102 0.000 0.761 544 P CB 0.788 32.524 31.700 0.059 0.000 0.785 545 G N 1.772 110.564 108.800 -0.013 0.000 2.426 545 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 545 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 545 G C 0.296 175.244 174.900 0.079 0.000 1.156 545 G CA 0.344 45.502 45.100 0.096 0.000 0.802 545 G HN 0.601 nan 8.290 nan 0.000 0.534 546 C N 0.290 119.590 119.300 -0.000 0.000 4.365 546 C HA -0.164 4.296 4.460 -0.000 0.000 0.299 546 C C 2.351 177.363 174.990 0.037 0.000 1.409 546 C CA -0.189 58.829 59.018 0.000 0.000 2.007 546 C CB -2.023 25.716 27.740 -0.001 0.000 1.264 546 C HN 0.636 nan 8.230 nan 0.000 0.777 547 G N 0.588 109.460 108.800 0.121 0.000 2.448 547 G HA2 0.117 4.077 3.960 -0.000 0.000 0.219 547 G HA3 0.117 4.077 3.960 -0.000 0.000 0.219 547 G C 1.495 176.441 174.900 0.076 0.000 1.127 547 G CA 1.082 46.283 45.100 0.168 0.000 0.766 547 G HN 0.966 nan 8.290 nan 0.000 0.552 548 G N 1.220 110.041 108.800 0.035 0.000 2.448 548 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 548 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 548 G C 1.527 176.433 174.900 0.009 0.000 1.127 548 G CA 1.081 46.190 45.100 0.015 0.000 0.766 548 G HN 0.680 nan 8.290 nan 0.000 0.552 549 E N -0.415 119.787 120.200 0.004 0.000 2.474 549 E HA 0.142 4.492 4.350 -0.000 0.000 0.194 549 E C 1.983 178.582 176.600 -0.002 0.000 1.041 549 E CA -0.156 56.243 56.400 -0.002 0.000 0.874 549 E CB 0.082 29.778 29.700 -0.006 0.000 0.914 549 E HN 0.335 nan 8.360 nan 0.000 0.498 550 R N 0.213 120.712 120.500 -0.002 0.000 2.404 550 R HA 0.212 4.552 4.340 -0.000 0.000 0.237 550 R C 0.149 176.456 176.300 0.013 0.000 0.907 550 R CA -0.006 56.089 56.100 -0.009 0.000 1.063 550 R CB 0.535 30.808 30.300 -0.045 0.000 1.134 550 R HN 0.026 nan 8.270 nan 0.000 0.529 551 N N -0.139 118.583 118.700 0.035 0.000 2.478 551 N HA 0.139 4.879 4.740 -0.000 0.000 0.291 551 N C -0.100 175.452 175.510 0.069 0.000 1.090 551 N CA 0.075 53.167 53.050 0.070 0.000 0.911 551 N CB 2.004 40.556 38.487 0.108 0.000 1.546 551 N HN -0.022 nan 8.380 nan 0.000 0.500 552 A N 3.457 126.314 122.820 0.063 0.000 1.978 552 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 552 A C 1.621 179.224 177.584 0.033 0.000 1.170 552 A CA 1.231 53.290 52.037 0.035 0.000 0.636 552 A CB -0.732 18.286 19.000 0.030 0.000 0.810 552 A HN 0.822 nan 8.150 nan 0.000 0.448 553 Y N 0.453 120.686 120.300 -0.112 0.000 2.200 553 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 553 Y C 1.998 177.880 175.900 -0.029 0.000 1.137 553 Y CA 1.882 59.877 58.100 -0.175 0.000 1.163 553 Y CB -0.164 37.839 38.460 -0.763 0.000 0.988 553 Y HN 0.237 nan 8.280 nan 0.000 0.518 554 L N 0.267 121.599 121.223 0.183 0.000 2.083 554 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 554 L C 2.518 179.409 176.870 0.036 0.000 1.083 554 L CA 1.836 56.752 54.840 0.126 0.000 0.752 554 L CB -0.617 41.516 42.059 0.123 0.000 0.899 554 L HN 0.164 nan 8.230 nan 0.000 0.433 555 K N 0.981 121.385 120.400 0.007 0.000 1.973 555 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 555 K C 1.892 178.439 176.600 -0.088 0.000 1.045 555 K CA 1.561 57.828 56.287 -0.033 0.000 0.937 555 K CB -0.051 32.431 32.500 -0.030 0.000 0.721 555 K HN 0.198 nan 8.250 nan 0.000 0.438 556 E N -0.724 119.388 120.200 -0.145 0.000 2.396 556 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 556 E C 0.800 177.129 176.600 -0.452 0.000 1.023 556 E CA 1.106 57.338 56.400 -0.280 0.000 0.857 556 E CB -0.022 29.484 29.700 -0.324 0.000 0.775 556 E HN 0.470 nan 8.360 nan 0.000 0.525 557 H N -1.298 117.627 119.070 -0.241 0.000 2.592 557 H HA 0.221 4.777 4.556 -0.000 0.000 0.279 557 H C -0.078 175.171 175.328 -0.131 0.000 1.089 557 H CA 0.067 55.975 56.048 -0.233 0.000 1.150 557 H CB 0.735 30.280 29.762 -0.361 0.000 1.575 557 H HN -0.068 nan 8.280 nan 0.000 0.547 558 S N 0.964 116.642 115.700 -0.037 0.000 3.549 558 S HA -0.155 4.315 4.470 -0.000 0.000 0.366 558 S C 0.066 174.661 174.600 -0.008 0.000 1.012 558 S CA 0.186 58.370 58.200 -0.027 0.000 1.141 558 S CB -1.487 61.695 63.200 -0.029 0.000 0.910 558 S HN 0.316 nan 8.310 nan 0.000 0.471 559 I N 1.846 122.414 120.570 -0.002 0.000 2.371 559 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 559 I C 1.006 177.090 176.117 -0.054 0.000 1.028 559 I CA -0.111 61.182 61.300 -0.011 0.000 1.345 559 I CB 0.459 38.455 38.000 -0.006 0.000 1.407 559 I HN 0.288 nan 8.210 nan 0.000 0.501 560 E N 4.943 125.101 120.200 -0.070 0.000 2.223 560 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 560 E C -0.032 176.345 176.600 -0.373 0.000 1.046 560 E CA -0.206 56.073 56.400 -0.202 0.000 0.857 560 E CB 1.102 30.729 29.700 -0.121 0.000 1.055 560 E HN 0.644 nan 8.360 nan 0.000 0.409 561 T N 0.024 114.255 114.554 -0.539 0.000 2.932 561 T HA 0.695 5.045 4.350 -0.000 0.000 0.289 561 T C -0.508 173.668 174.700 -0.872 0.000 1.039 561 T CA -0.752 61.005 62.100 -0.571 0.000 1.024 561 T CB 0.786 69.434 68.868 -0.367 0.000 1.090 561 T HN 0.225 nan 8.240 nan 0.000 0.496 562 F N -0.128 119.771 119.950 -0.085 0.000 2.591 562 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 562 F C -0.712 175.122 175.800 0.057 0.000 1.098 562 F CA -1.281 56.726 58.000 0.012 0.000 0.937 562 F CB 1.947 40.950 39.000 0.004 0.000 1.250 562 F HN 0.429 nan 8.300 nan 0.000 0.447 563 L N 3.797 125.187 121.223 0.279 0.000 2.296 563 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 563 L C -0.317 176.649 176.870 0.160 0.000 1.023 563 L CA -0.621 54.349 54.840 0.217 0.000 0.812 563 L CB 1.498 43.663 42.059 0.176 0.000 1.223 563 L HN 0.531 nan 8.230 nan 0.000 0.421 564 I N 3.860 124.498 120.570 0.113 0.000 2.496 564 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 564 I C 0.383 176.547 176.117 0.078 0.000 1.080 564 I CA -0.106 61.240 61.300 0.077 0.000 1.404 564 I CB 0.839 38.844 38.000 0.009 0.000 1.403 564 I HN 0.449 nan 8.210 nan 0.000 0.539 565 L N 0.000 121.275 121.223 0.087 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.887 54.840 0.078 0.000 0.813 565 L CB 0.000 42.104 42.059 0.074 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502