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 3hzj_1_A DATA FIRST_RESID 511 DATA SEQUENCE YSWGELLGKW HSNLGARPKG LSTLVKSGVP EALRAEVWQL LAGCHDNQAX DATA SEQUENCE LDRYRILITK DSAQESVITR DIHRTFPAHD YFKDTGGDGQ ESLYKICKAY DATA SEQUENCE SVYDEDIGYC QGQSFLAAVL LLHXPEEQAF CVLVKIXYDY GLRDLYRNNF DATA SEQUENCE EDLHCKFYQL ERLXQEQLPD LHSHFSDLNL EAHXYASQWF LTLFTAKFPL DATA SEQUENCE CXVFHIIDLL LCEGLNIIFH VALALLKTSK EDLLQADFEG ALKFFRVQLP DATA SEQUENCE KRYRAEENAR RLXEQACNIK VPTKKLKKYE KEYQTXR 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 511 Y HA 0.000 nan 4.550 nan 0.000 0.201 511 Y C 0.000 175.841 175.900 -0.098 0.000 1.272 511 Y CA 0.000 58.051 58.100 -0.081 0.000 1.940 511 Y CB 0.000 38.389 38.460 -0.118 0.000 1.050 512 S N 1.615 116.953 115.700 -0.603 0.000 2.566 512 S HA 0.395 4.868 4.470 0.005 0.000 0.298 512 S C -0.094 174.210 174.600 -0.493 0.000 1.083 512 S CA -0.699 57.269 58.200 -0.387 0.000 0.978 512 S CB 1.220 64.311 63.200 -0.181 0.000 1.073 512 S HN 0.798 nan 8.310 nan 0.000 0.491 513 W N 2.025 123.221 121.300 -0.175 0.000 2.364 513 W HA 0.082 4.745 4.660 0.005 0.000 0.281 513 W C 2.372 178.841 176.519 -0.083 0.000 1.219 513 W CA 1.130 58.417 57.345 -0.098 0.000 1.220 513 W CB -0.494 28.946 29.460 -0.033 0.000 1.127 513 W HN 0.979 nan 8.180 nan 0.000 0.556 514 G N -0.094 108.772 108.800 0.111 0.000 2.414 514 G HA2 -0.299 3.664 3.960 0.005 0.000 0.215 514 G HA3 -0.299 3.664 3.960 0.005 0.000 0.215 514 G C 1.275 176.179 174.900 0.006 0.000 1.188 514 G CA 1.212 46.352 45.100 0.067 0.000 0.783 514 G HN 0.359 nan 8.290 nan 0.000 0.537 515 E N -0.122 120.004 120.200 -0.123 0.000 2.077 515 E HA -0.071 4.282 4.350 0.005 0.000 0.193 515 E C 2.386 178.911 176.600 -0.125 0.000 0.989 515 E CA 0.794 57.107 56.400 -0.145 0.000 0.800 515 E CB -0.220 29.326 29.700 -0.257 0.000 0.746 515 E HN 0.409 nan 8.360 nan 0.000 0.452 516 L N 0.429 121.496 121.223 -0.260 0.000 1.994 516 L HA -0.172 4.171 4.340 0.005 0.000 0.208 516 L C 2.323 179.255 176.870 0.102 0.000 1.071 516 L CA 1.251 56.025 54.840 -0.110 0.000 0.745 516 L CB -0.176 41.728 42.059 -0.258 0.000 0.892 516 L HN 0.233 nan 8.230 nan 0.000 0.431 517 L N -0.346 120.995 121.223 0.198 0.000 2.083 517 L HA -0.144 4.200 4.340 0.005 0.000 0.209 517 L C 2.636 179.639 176.870 0.222 0.000 1.083 517 L CA 1.211 56.200 54.840 0.250 0.000 0.752 517 L CB -1.313 40.917 42.059 0.284 0.000 0.899 517 L HN 0.451 nan 8.230 nan 0.000 0.433 518 G N 0.097 109.017 108.800 0.200 0.000 2.476 518 G HA2 -0.269 3.694 3.960 0.005 0.000 0.218 518 G HA3 -0.269 3.694 3.960 0.005 0.000 0.218 518 G C 1.690 176.698 174.900 0.180 0.000 1.164 518 G CA 0.716 45.930 45.100 0.190 0.000 0.768 518 G HN 0.303 nan 8.290 nan 0.000 0.560 519 K N -1.038 119.449 120.400 0.145 0.000 2.148 519 K HA -0.076 4.247 4.320 0.005 0.000 0.204 519 K C 2.158 178.867 176.600 0.181 0.000 1.050 519 K CA 0.760 57.126 56.287 0.132 0.000 0.942 519 K CB -0.194 32.362 32.500 0.093 0.000 0.724 519 K HN 0.397 nan 8.250 nan 0.000 0.446 520 W N 2.012 123.289 121.300 -0.040 0.000 2.381 520 W HA -0.148 4.515 4.660 0.006 0.000 0.301 520 W C 1.792 178.250 176.519 -0.101 0.000 1.205 520 W CA 1.265 58.549 57.345 -0.103 0.000 1.285 520 W CB -0.575 28.766 29.460 -0.199 0.000 1.133 520 W HN 0.221 nan 8.180 nan 0.000 0.521 521 H N -0.944 118.280 119.070 0.256 0.000 2.521 521 H HA -0.002 4.557 4.556 0.006 0.000 0.286 521 H C 1.897 177.285 175.328 0.099 0.000 1.034 521 H CA 1.463 57.575 56.048 0.107 0.000 1.278 521 H CB -0.454 29.345 29.762 0.061 0.000 1.386 521 H HN 0.027 nan 8.280 nan 0.000 0.567 522 S N -0.776 115.052 115.700 0.214 0.000 2.540 522 S HA 0.071 4.544 4.470 0.005 0.000 0.218 522 S C 1.104 175.781 174.600 0.128 0.000 0.977 522 S CA 0.364 58.651 58.200 0.145 0.000 0.918 522 S CB -0.014 63.256 63.200 0.117 0.000 0.806 522 S HN 0.692 nan 8.310 nan 0.000 0.496 523 N N 0.940 119.738 118.700 0.163 0.000 2.751 523 N HA 0.425 5.168 4.740 0.005 0.000 0.234 523 N C 0.248 175.886 175.510 0.212 0.000 1.403 523 N CA -0.363 52.776 53.050 0.148 0.000 0.747 523 N CB -0.100 38.453 38.487 0.111 0.000 1.326 523 N HN 0.058 nan 8.380 nan 0.000 0.532 524 L N 0.559 121.886 121.223 0.172 0.000 2.093 524 L HA 0.260 4.603 4.340 0.005 0.000 0.208 524 L C 2.108 179.093 176.870 0.191 0.000 1.085 524 L CA 2.371 57.309 54.840 0.164 0.000 0.755 524 L CB 0.140 42.256 42.059 0.094 0.000 0.904 524 L HN 0.630 nan 8.230 nan 0.000 0.435 525 G N -1.119 107.773 108.800 0.153 0.000 3.782 525 G HA2 0.533 4.496 3.960 0.005 0.000 0.288 525 G HA3 0.533 4.496 3.960 0.005 0.000 0.288 525 G C -0.301 174.684 174.900 0.141 0.000 1.300 525 G CA 0.450 45.633 45.100 0.138 0.000 1.261 525 G HN 0.520 nan 8.290 nan 0.000 0.591 526 A N 0.497 123.436 122.820 0.199 0.000 2.547 526 A HA 0.633 4.956 4.320 0.005 0.000 0.298 526 A C -0.282 177.306 177.584 0.007 0.000 1.062 526 A CA -0.901 51.196 52.037 0.099 0.000 0.748 526 A CB 1.136 20.165 19.000 0.048 0.000 1.288 526 A HN 0.288 nan 8.150 nan 0.000 0.396 527 R N 2.479 122.910 120.500 -0.116 0.000 2.347 527 R HA 0.441 4.784 4.340 0.005 0.000 0.304 527 R C -2.177 173.861 176.300 -0.437 0.000 1.072 527 R CA -1.123 54.714 56.100 -0.438 0.000 0.980 527 R CB 0.487 30.613 30.300 -0.290 0.000 0.986 527 R HN 0.569 nan 8.270 nan 0.000 0.448 528 P HA 0.164 nan 4.420 nan 0.000 0.276 528 P C -0.590 176.544 177.300 -0.277 0.000 1.244 528 P CA -0.509 62.378 63.100 -0.355 0.000 0.801 528 P CB 0.555 32.062 31.700 -0.322 0.000 1.006 529 K N 0.024 120.315 120.400 -0.182 0.000 2.355 529 K HA 0.429 4.752 4.320 0.005 0.000 0.270 529 K C 1.260 177.754 176.600 -0.177 0.000 1.003 529 K CA 0.161 56.343 56.287 -0.174 0.000 0.957 529 K CB -1.197 31.201 32.500 -0.169 0.000 0.939 529 K HN 0.985 nan 8.250 nan 0.000 0.482 530 G N -0.011 108.683 108.800 -0.177 0.000 2.179 530 G HA2 -0.200 3.764 3.960 0.005 0.000 0.260 530 G HA3 -0.200 3.764 3.960 0.005 0.000 0.260 530 G C 1.006 175.825 174.900 -0.135 0.000 0.977 530 G CA 0.755 45.763 45.100 -0.155 0.000 0.641 530 G HN 1.281 nan 8.290 nan 0.000 0.533 531 L N 1.599 122.712 121.223 -0.184 0.000 1.989 531 L HA 0.043 4.387 4.340 0.005 0.000 0.211 531 L C 2.746 179.541 176.870 -0.125 0.000 1.071 531 L CA 3.324 58.030 54.840 -0.223 0.000 0.749 531 L CB -0.935 40.965 42.059 -0.264 0.000 0.890 531 L HN 0.281 nan 8.230 nan 0.000 0.431 532 S N -1.010 114.641 115.700 -0.082 0.000 2.353 532 S HA -0.225 4.248 4.470 0.005 0.000 0.222 532 S C 1.790 176.377 174.600 -0.021 0.000 1.035 532 S CA 1.919 60.101 58.200 -0.031 0.000 1.025 532 S CB -0.780 62.399 63.200 -0.036 0.000 0.902 532 S HN 0.629 nan 8.310 nan 0.000 0.440 533 T N 2.611 117.137 114.554 -0.046 0.000 2.759 533 T HA 0.003 4.356 4.350 0.005 0.000 0.269 533 T C 1.712 176.400 174.700 -0.021 0.000 1.042 533 T CA 0.949 63.031 62.100 -0.030 0.000 1.140 533 T CB -0.354 68.488 68.868 -0.043 0.000 0.864 533 T HN 0.232 nan 8.240 nan 0.000 0.455 534 L N 0.402 121.570 121.223 -0.090 0.000 2.095 534 L HA -0.021 4.322 4.340 0.005 0.000 0.204 534 L C 2.641 179.600 176.870 0.149 0.000 1.080 534 L CA 0.713 55.466 54.840 -0.144 0.000 0.759 534 L CB -0.456 41.183 42.059 -0.700 0.000 0.914 534 L HN 0.136 nan 8.230 nan 0.000 0.439 535 V N 0.554 120.583 119.914 0.192 0.000 2.407 535 V HA -0.324 3.799 4.120 0.005 0.000 0.248 535 V C 3.100 179.336 176.094 0.237 0.000 1.055 535 V CA 2.291 64.797 62.300 0.344 0.000 1.049 535 V CB -1.127 30.865 31.823 0.283 0.000 0.662 535 V HN 0.549 nan 8.190 nan 0.000 0.455 536 K N 0.889 121.370 120.400 0.135 0.000 2.089 536 K HA -0.318 4.006 4.320 0.005 0.000 0.210 536 K C 2.186 178.856 176.600 0.116 0.000 1.048 536 K CA 2.372 58.714 56.287 0.092 0.000 0.926 536 K CB -1.431 31.095 32.500 0.043 0.000 0.714 536 K HN 0.768 nan 8.250 nan 0.000 0.448 537 S N -1.343 114.445 115.700 0.147 0.000 2.522 537 S HA 0.400 4.873 4.470 0.005 0.000 0.227 537 S C 1.160 175.915 174.600 0.258 0.000 0.986 537 S CA 0.311 58.609 58.200 0.164 0.000 0.929 537 S CB -0.394 62.895 63.200 0.149 0.000 0.769 537 S HN 1.844 nan 8.310 nan 0.000 0.529 538 G N 0.545 109.547 108.800 0.336 0.000 2.911 538 G HA2 -0.012 3.951 3.960 0.005 0.000 0.686 538 G HA3 -0.012 3.951 3.960 0.005 0.000 0.686 538 G C -0.765 174.293 174.900 0.264 0.000 1.136 538 G CA -0.761 44.562 45.100 0.371 0.000 0.764 538 G HN 0.516 nan 8.290 nan 0.000 0.626 539 V N 4.313 124.270 119.914 0.072 0.000 2.521 539 V HA 0.306 4.429 4.120 0.005 0.000 0.286 539 V C -1.232 174.646 176.094 -0.360 0.000 1.034 539 V CA -0.705 61.389 62.300 -0.344 0.000 1.045 539 V CB 1.067 32.633 31.823 -0.430 0.000 0.974 539 V HN 0.676 nan 8.190 nan 0.000 0.480 540 P HA 0.020 nan 4.420 nan 0.000 0.262 540 P C 0.777 177.887 177.300 -0.317 0.000 1.182 540 P CA 0.136 63.066 63.100 -0.283 0.000 0.761 540 P CB 0.654 32.192 31.700 -0.270 0.000 0.795 541 E N 4.861 124.935 120.200 -0.209 0.000 2.108 541 E HA -0.284 4.070 4.350 0.005 0.000 0.203 541 E C 1.786 178.239 176.600 -0.245 0.000 1.022 541 E CA 2.391 58.670 56.400 -0.200 0.000 0.823 541 E CB -0.935 28.719 29.700 -0.077 0.000 0.744 541 E HN 0.462 nan 8.360 nan 0.000 0.456 542 A N -0.071 122.626 122.820 -0.206 0.000 2.070 542 A HA -0.060 4.264 4.320 0.005 0.000 0.220 542 A C 2.130 179.571 177.584 -0.239 0.000 1.159 542 A CA 1.266 53.188 52.037 -0.192 0.000 0.656 542 A CB -0.364 18.552 19.000 -0.139 0.000 0.800 542 A HN 0.370 nan 8.150 nan 0.000 0.453 543 L N -1.748 119.281 121.223 -0.324 0.000 2.607 543 L HA 0.117 4.461 4.340 0.005 0.000 0.228 543 L C 2.360 178.950 176.870 -0.465 0.000 1.123 543 L CA -0.026 54.599 54.840 -0.360 0.000 0.890 543 L CB -0.178 41.622 42.059 -0.433 0.000 1.103 543 L HN 0.345 nan 8.230 nan 0.000 0.468 544 R N 0.473 120.614 120.500 -0.597 0.000 2.096 544 R HA -0.121 4.222 4.340 0.005 0.000 0.235 544 R C 2.448 178.255 176.300 -0.823 0.000 1.127 544 R CA 1.373 56.869 56.100 -1.008 0.000 0.968 544 R CB -0.294 29.056 30.300 -1.584 0.000 0.861 544 R HN 0.321 nan 8.270 nan 0.000 0.440 545 A N 1.055 123.585 122.820 -0.484 0.000 1.908 545 A HA -0.255 4.068 4.320 0.005 0.000 0.218 545 A C 2.024 179.512 177.584 -0.159 0.000 1.181 545 A CA 1.745 53.634 52.037 -0.247 0.000 0.627 545 A CB -0.392 18.514 19.000 -0.157 0.000 0.818 545 A HN 0.444 nan 8.150 nan 0.000 0.445 546 E N -0.540 119.551 120.200 -0.182 0.000 2.051 546 E HA -0.075 4.278 4.350 0.005 0.000 0.189 546 E C 1.873 178.398 176.600 -0.125 0.000 0.979 546 E CA 1.143 57.471 56.400 -0.121 0.000 0.803 546 E CB -0.042 29.603 29.700 -0.091 0.000 0.761 546 E HN 0.294 nan 8.360 nan 0.000 0.451 547 V N 0.405 120.226 119.914 -0.154 0.000 2.307 547 V HA -0.214 3.910 4.120 0.005 0.000 0.245 547 V C 2.061 178.222 176.094 0.112 0.000 1.045 547 V CA 1.546 63.820 62.300 -0.042 0.000 1.024 547 V CB -0.689 31.067 31.823 -0.112 0.000 0.651 547 V HN 0.453 nan 8.190 nan 0.000 0.449 548 W N 0.652 121.878 121.300 -0.123 0.000 2.335 548 W HA -0.159 4.504 4.660 0.006 0.000 0.311 548 W C 2.634 179.104 176.519 -0.083 0.000 1.213 548 W CA 1.262 58.545 57.345 -0.104 0.000 1.274 548 W CB -1.204 28.153 29.460 -0.170 0.000 1.148 548 W HN 0.331 nan 8.180 nan 0.000 0.498 549 Q N -0.366 119.505 119.800 0.118 0.000 2.119 549 Q HA -0.137 4.206 4.340 0.005 0.000 0.201 549 Q C 2.344 178.313 176.000 -0.050 0.000 0.972 549 Q CA 1.236 57.054 55.803 0.026 0.000 0.847 549 Q CB -0.593 28.140 28.738 -0.008 0.000 0.903 549 Q HN 0.295 nan 8.270 nan 0.000 0.433 550 L N 0.222 121.338 121.223 -0.178 0.000 2.017 550 L HA -0.217 4.127 4.340 0.005 0.000 0.208 550 L C 2.278 179.083 176.870 -0.109 0.000 1.073 550 L CA 1.030 55.595 54.840 -0.458 0.000 0.745 550 L CB -0.395 40.908 42.059 -1.260 0.000 0.894 550 L HN 0.260 nan 8.230 nan 0.000 0.432 551 L N -0.347 120.971 121.223 0.158 0.000 2.042 551 L HA -0.219 4.125 4.340 0.005 0.000 0.210 551 L C 2.566 179.620 176.870 0.307 0.000 1.076 551 L CA 1.343 56.416 54.840 0.388 0.000 0.749 551 L CB -0.653 41.631 42.059 0.375 0.000 0.893 551 L HN 0.256 nan 8.230 nan 0.000 0.432 552 A N -0.523 122.426 122.820 0.215 0.000 2.238 552 A HA 0.270 4.593 4.320 0.005 0.000 0.208 552 A C 1.599 179.279 177.584 0.160 0.000 1.177 552 A CA 0.650 52.833 52.037 0.243 0.000 0.804 552 A CB -0.515 18.566 19.000 0.135 0.000 0.823 552 A HN 0.531 nan 8.150 nan 0.000 0.482 553 G N -1.422 107.442 108.800 0.106 0.000 2.256 553 G HA2 -0.237 3.726 3.960 0.005 0.000 0.272 553 G HA3 -0.237 3.726 3.960 0.005 0.000 0.272 553 G C -0.040 174.879 174.900 0.033 0.000 1.076 553 G CA 0.088 45.227 45.100 0.065 0.000 0.882 553 G HN 0.634 nan 8.290 nan 0.000 0.497 554 C N 0.255 119.562 119.300 0.012 0.000 2.264 554 C HA 0.764 5.227 4.460 0.005 0.000 0.324 554 C C 0.890 175.869 174.990 -0.018 0.000 1.267 554 C CA 0.442 59.459 59.018 -0.001 0.000 1.618 554 C CB -0.347 27.391 27.740 -0.003 0.000 2.278 554 C HN 0.978 nan 8.230 nan 0.000 0.499 555 H N 0.855 119.918 119.070 -0.011 0.000 2.340 555 H HA 0.404 4.963 4.556 0.005 0.000 0.233 555 H C 0.341 175.665 175.328 -0.007 0.000 1.435 555 H CA -0.382 55.657 56.048 -0.015 0.000 1.389 555 H CB -0.317 29.440 29.762 -0.009 0.000 1.491 555 H HN 0.864 nan 8.280 nan 0.000 0.518 556 D N 0.653 121.048 120.400 -0.009 0.000 2.701 556 D HA -0.180 4.463 4.640 0.005 0.000 0.235 556 D C 0.007 176.310 176.300 0.005 0.000 1.155 556 D CA 0.830 54.827 54.000 -0.005 0.000 0.649 556 D CB -1.019 39.775 40.800 -0.011 0.000 1.050 556 D HN 0.864 nan 8.370 nan 0.000 0.425 557 N N 0.672 119.378 118.700 0.011 0.000 2.483 557 N HA -0.016 4.727 4.740 0.005 0.000 0.264 557 N C 1.143 176.671 175.510 0.029 0.000 1.197 557 N CA 0.280 53.342 53.050 0.020 0.000 0.927 557 N CB 1.174 39.675 38.487 0.024 0.000 1.065 557 N HN 0.162 nan 8.380 nan 0.000 0.461 558 Q N 4.211 124.029 119.800 0.029 0.000 2.123 558 Q HA 0.154 4.498 4.340 0.005 0.000 0.196 558 Q C 0.516 176.543 176.000 0.045 0.000 0.958 558 Q CA 0.780 56.603 55.803 0.033 0.000 0.841 558 Q CB -0.299 28.454 28.738 0.026 0.000 0.915 558 Q HN 0.728 nan 8.270 nan 0.000 0.455 562 D N 0.406 120.858 120.400 0.088 0.000 2.144 562 D HA -0.154 4.490 4.640 0.005 0.000 0.199 562 D C 1.947 178.285 176.300 0.063 0.000 0.984 562 D CA 1.465 55.503 54.000 0.064 0.000 0.834 562 D CB 0.044 40.872 40.800 0.046 0.000 0.955 562 D HN 0.210 nan 8.370 nan 0.000 0.465 563 R N -0.043 120.513 120.500 0.093 0.000 2.073 563 R HA -0.174 4.169 4.340 0.005 0.000 0.234 563 R C 2.241 178.578 176.300 0.063 0.000 1.134 563 R CA 1.098 57.257 56.100 0.098 0.000 0.952 563 R CB -1.073 29.327 30.300 0.167 0.000 0.850 563 R HN 0.217 nan 8.270 nan 0.000 0.433 564 Y N 0.876 121.141 120.300 -0.058 0.000 2.165 564 Y HA -0.180 4.374 4.550 0.005 0.000 0.286 564 Y C 1.876 177.666 175.900 -0.182 0.000 1.155 564 Y CA 2.020 59.976 58.100 -0.240 0.000 1.164 564 Y CB -0.101 38.206 38.460 -0.255 0.000 0.978 564 Y HN 0.030 nan 8.280 nan 0.000 0.513 565 R N -0.242 120.197 120.500 -0.102 0.000 2.152 565 R HA -0.100 4.244 4.340 0.005 0.000 0.232 565 R C 2.157 178.349 176.300 -0.181 0.000 1.117 565 R CA 1.628 57.635 56.100 -0.156 0.000 0.981 565 R CB -0.279 30.012 30.300 -0.015 0.000 0.870 565 R HN 0.433 nan 8.270 nan 0.000 0.451 566 I N 0.317 120.806 120.570 -0.136 0.000 2.400 566 I HA -0.204 3.969 4.170 0.005 0.000 0.248 566 I C 1.927 177.948 176.117 -0.161 0.000 1.109 566 I CA 0.914 62.147 61.300 -0.112 0.000 1.425 566 I CB -0.077 37.892 38.000 -0.053 0.000 1.094 566 I HN 0.108 nan 8.210 nan 0.000 0.425 567 L N 1.061 122.152 121.223 -0.220 0.000 2.131 567 L HA -0.168 4.176 4.340 0.005 0.000 0.210 567 L C 2.452 179.134 176.870 -0.312 0.000 1.092 567 L CA 1.275 55.974 54.840 -0.234 0.000 0.759 567 L CB -0.559 41.355 42.059 -0.243 0.000 0.903 567 L HN 0.344 nan 8.230 nan 0.000 0.435 568 I N -2.907 117.383 120.570 -0.467 0.000 3.444 568 I HA -0.087 4.086 4.170 0.005 0.000 0.287 568 I C 2.041 178.030 176.117 -0.213 0.000 1.302 568 I CA 1.228 62.289 61.300 -0.398 0.000 1.368 568 I CB -0.583 37.100 38.000 -0.528 0.000 1.048 568 I HN 0.216 nan 8.210 nan 0.000 0.487 569 T N -1.846 112.607 114.554 -0.170 0.000 3.060 569 T HA 0.331 4.684 4.350 0.005 0.000 0.249 569 T C 0.897 175.552 174.700 -0.076 0.000 1.079 569 T CA 0.335 62.376 62.100 -0.098 0.000 1.013 569 T CB -0.234 68.587 68.868 -0.080 0.000 0.975 569 T HN 0.463 nan 8.240 nan 0.000 0.518 570 K N 0.879 121.225 120.400 -0.090 0.000 2.098 570 K HA 0.640 4.963 4.320 0.005 0.000 0.257 570 K C -0.150 176.415 176.600 -0.058 0.000 0.999 570 K CA -0.051 56.197 56.287 -0.065 0.000 0.924 570 K CB -0.388 32.074 32.500 -0.064 0.000 1.028 570 K HN 0.625 nan 8.250 nan 0.000 0.466 571 D N -0.030 120.349 120.400 -0.036 0.000 2.225 571 D HA 0.544 5.187 4.640 0.005 0.000 0.249 571 D C 0.333 176.617 176.300 -0.026 0.000 1.052 571 D CA 0.177 54.164 54.000 -0.023 0.000 0.909 571 D CB 1.175 41.971 40.800 -0.008 0.000 1.186 571 D HN 0.974 nan 8.370 nan 0.000 0.431 572 S N -0.953 114.733 115.700 -0.023 0.000 2.568 572 S HA 0.632 5.106 4.470 0.005 0.000 0.302 572 S C 1.216 175.815 174.600 -0.002 0.000 1.082 572 S CA 0.332 58.520 58.200 -0.021 0.000 1.009 572 S CB 1.583 64.754 63.200 -0.048 0.000 1.069 572 S HN 1.219 nan 8.310 nan 0.000 0.500 573 A N 1.683 124.506 122.820 0.006 0.000 2.067 573 A HA 0.129 4.452 4.320 0.005 0.000 0.217 573 A C 1.568 179.165 177.584 0.022 0.000 1.156 573 A CA 0.616 52.662 52.037 0.016 0.000 0.683 573 A CB -0.458 18.553 19.000 0.019 0.000 0.808 573 A HN 0.885 nan 8.150 nan 0.000 0.455 574 Q N -0.315 119.497 119.800 0.020 0.000 2.211 574 Q HA 0.101 4.445 4.340 0.005 0.000 0.231 574 Q C 0.455 176.445 176.000 -0.018 0.000 0.865 574 Q CA -0.430 55.387 55.803 0.024 0.000 0.997 574 Q CB 0.370 29.149 28.738 0.069 0.000 1.101 574 Q HN 0.487 nan 8.270 nan 0.000 0.468 575 E N 1.360 121.561 120.200 0.002 0.000 2.086 575 E HA -0.271 4.082 4.350 0.005 0.000 0.205 575 E C 2.161 178.764 176.600 0.006 0.000 1.027 575 E CA 2.088 58.508 56.400 0.035 0.000 0.830 575 E CB -0.224 29.512 29.700 0.059 0.000 0.751 575 E HN 0.582 nan 8.360 nan 0.000 0.456 576 S N 0.613 116.314 115.700 0.001 0.000 2.406 576 S HA -0.029 4.445 4.470 0.005 0.000 0.228 576 S C 2.333 176.922 174.600 -0.019 0.000 1.020 576 S CA 1.293 59.488 58.200 -0.009 0.000 0.965 576 S CB -0.251 62.955 63.200 0.010 0.000 0.798 576 S HN 0.031 nan 8.310 nan 0.000 0.488 577 V N 1.449 121.363 119.914 -0.000 0.000 2.427 577 V HA -0.139 3.984 4.120 0.005 0.000 0.248 577 V C 2.228 178.285 176.094 -0.063 0.000 1.051 577 V CA 1.366 63.686 62.300 0.033 0.000 1.048 577 V CB -0.572 31.330 31.823 0.132 0.000 0.666 577 V HN 0.622 nan 8.190 nan 0.000 0.456 578 I N -0.306 120.128 120.570 -0.226 0.000 2.193 578 I HA -0.187 3.986 4.170 0.005 0.000 0.240 578 I C 2.614 178.588 176.117 -0.240 0.000 1.084 578 I CA 1.640 62.678 61.300 -0.436 0.000 1.365 578 I CB -0.645 37.066 38.000 -0.480 0.000 1.064 578 I HN 0.250 nan 8.210 nan 0.000 0.410 579 T N 0.455 114.910 114.554 -0.165 0.000 2.665 579 T HA -0.276 4.077 4.350 0.005 0.000 0.268 579 T C 2.019 176.458 174.700 -0.436 0.000 1.035 579 T CA 1.753 63.673 62.100 -0.300 0.000 1.151 579 T CB -0.324 68.418 68.868 -0.209 0.000 0.862 579 T HN 0.260 nan 8.240 nan 0.000 0.438 580 R N 0.662 121.030 120.500 -0.219 0.000 2.083 580 R HA -0.141 4.203 4.340 0.005 0.000 0.237 580 R C 1.995 178.222 176.300 -0.121 0.000 1.137 580 R CA 2.011 58.033 56.100 -0.129 0.000 0.951 580 R CB -0.242 30.042 30.300 -0.027 0.000 0.851 580 R HN 0.260 nan 8.270 nan 0.000 0.434 581 D N 0.036 120.365 120.400 -0.118 0.000 2.144 581 D HA -0.093 4.550 4.640 0.005 0.000 0.200 581 D C 1.853 177.992 176.300 -0.268 0.000 0.978 581 D CA 1.013 54.928 54.000 -0.141 0.000 0.833 581 D CB -0.026 40.756 40.800 -0.030 0.000 0.961 581 D HN 0.311 nan 8.370 nan 0.000 0.470 582 I N 0.557 120.978 120.570 -0.249 0.000 2.226 582 I HA -0.255 3.918 4.170 0.005 0.000 0.245 582 I C 1.811 177.890 176.117 -0.064 0.000 1.100 582 I CA 1.005 62.184 61.300 -0.203 0.000 1.374 582 I CB -0.199 37.715 38.000 -0.142 0.000 1.057 582 I HN 0.093 nan 8.210 nan 0.000 0.413 583 H N 1.204 120.222 119.070 -0.088 0.000 2.561 583 H HA -0.058 4.501 4.556 0.005 0.000 0.278 583 H C 1.457 176.757 175.328 -0.047 0.000 1.014 583 H CA 0.758 56.777 56.048 -0.048 0.000 1.211 583 H CB -0.297 29.450 29.762 -0.025 0.000 1.365 583 H HN 0.503 nan 8.280 nan 0.000 0.594 584 R N -0.766 119.734 120.500 -0.001 0.000 2.600 584 R HA 0.185 4.528 4.340 0.005 0.000 0.392 584 R C -0.526 175.663 176.300 -0.184 0.000 1.032 584 R CA -0.173 55.916 56.100 -0.018 0.000 1.139 584 R CB -0.034 30.292 30.300 0.043 0.000 1.400 584 R HN -0.128 nan 8.270 nan 0.000 0.566 585 T N 2.184 116.517 114.554 -0.369 0.000 2.728 585 T HA 0.278 4.631 4.350 0.005 0.000 0.296 585 T C -0.211 174.358 174.700 -0.218 0.000 0.940 585 T CA -0.295 61.421 62.100 -0.639 0.000 1.013 585 T CB -0.015 68.386 68.868 -0.779 0.000 0.912 585 T HN 0.256 nan 8.240 nan 0.000 0.484 586 F N 2.325 122.359 119.950 0.140 0.000 2.861 586 F HA -0.160 4.371 4.527 0.005 0.000 0.230 586 F C -1.191 174.781 175.800 0.287 0.000 1.020 586 F CA -0.606 57.547 58.000 0.255 0.000 0.852 586 F CB -1.210 37.978 39.000 0.314 0.000 0.724 586 F HN 0.495 nan 8.300 nan 0.000 0.843 587 P HA -0.137 nan 4.420 nan 0.000 0.228 587 P C 1.192 178.641 177.300 0.249 0.000 1.151 587 P CA 1.788 65.035 63.100 0.245 0.000 0.770 587 P CB 0.146 31.936 31.700 0.151 0.000 0.786 588 A N -1.541 121.445 122.820 0.277 0.000 2.238 588 A HA -0.022 4.302 4.320 0.005 0.000 0.210 588 A C 1.122 178.852 177.584 0.243 0.000 1.179 588 A CA 0.040 52.206 52.037 0.216 0.000 0.827 588 A CB -1.071 18.034 19.000 0.174 0.000 0.856 588 A HN 0.169 nan 8.150 nan 0.000 0.488 589 H N 0.617 119.853 119.070 0.277 0.000 2.646 589 H HA 0.094 4.653 4.556 0.005 0.000 0.325 589 H C 0.032 175.472 175.328 0.186 0.000 1.075 589 H CA -0.155 56.041 56.048 0.247 0.000 1.421 589 H CB 0.853 30.836 29.762 0.368 0.000 1.461 589 H HN 0.202 nan 8.280 nan 0.000 0.525 590 D N 3.665 124.039 120.400 -0.044 0.000 2.158 590 D HA -0.236 4.407 4.640 0.005 0.000 0.197 590 D C 1.473 177.868 176.300 0.158 0.000 0.995 590 D CA 1.202 55.224 54.000 0.037 0.000 0.846 590 D CB -0.066 40.694 40.800 -0.066 0.000 0.941 590 D HN 0.635 nan 8.370 nan 0.000 0.456 591 Y N -0.396 119.970 120.300 0.109 0.000 2.421 591 Y HA -0.115 4.438 4.550 0.005 0.000 0.292 591 Y C 1.408 177.106 175.900 -0.337 0.000 1.136 591 Y CA 1.053 59.029 58.100 -0.208 0.000 1.255 591 Y CB -0.264 37.908 38.460 -0.479 0.000 0.991 591 Y HN -0.071 nan 8.280 nan 0.000 0.552 592 F N -2.005 118.065 119.950 0.202 0.000 2.706 592 F HA 0.223 4.753 4.527 0.006 0.000 0.313 592 F C 2.031 177.882 175.800 0.086 0.000 1.096 592 F CA 0.263 58.312 58.000 0.082 0.000 1.219 592 F CB -0.393 38.709 39.000 0.170 0.000 1.051 592 F HN -0.206 nan 8.300 nan 0.000 0.568 593 K N 0.612 121.151 120.400 0.232 0.000 2.001 593 K HA -0.169 4.155 4.320 0.005 0.000 0.214 593 K C 0.615 177.269 176.600 0.091 0.000 1.050 593 K CA 1.928 58.309 56.287 0.157 0.000 0.934 593 K CB -1.367 31.198 32.500 0.109 0.000 0.718 593 K HN 0.394 nan 8.250 nan 0.000 0.443 594 D N -1.355 119.078 120.400 0.055 0.000 2.256 594 D HA 0.133 4.776 4.640 0.005 0.000 0.250 594 D C 0.624 176.924 176.300 -0.000 0.000 1.093 594 D CA 0.158 54.166 54.000 0.013 0.000 0.882 594 D CB 1.413 42.214 40.800 0.002 0.000 1.185 594 D HN 0.078 nan 8.370 nan 0.000 0.437 595 T N 1.005 115.533 114.554 -0.042 0.000 2.915 595 T HA -0.000 4.353 4.350 0.005 0.000 0.269 595 T C 1.644 176.323 174.700 -0.034 0.000 1.071 595 T CA 1.370 63.426 62.100 -0.073 0.000 1.132 595 T CB -0.480 68.270 68.868 -0.197 0.000 0.878 595 T HN 0.632 nan 8.240 nan 0.000 0.479 596 G N 0.013 108.794 108.800 -0.032 0.000 3.088 596 G HA2 0.410 4.374 3.960 0.005 0.000 0.212 596 G HA3 0.410 4.374 3.960 0.005 0.000 0.212 596 G C 0.675 175.563 174.900 -0.020 0.000 1.173 596 G CA 0.123 45.207 45.100 -0.025 0.000 0.779 596 G HN 0.611 nan 8.290 nan 0.000 0.540 597 G N -0.211 108.575 108.800 -0.023 0.000 2.572 597 G HA2 0.322 4.285 3.960 0.005 0.000 0.261 597 G HA3 0.322 4.285 3.960 0.005 0.000 0.261 597 G C 0.345 175.204 174.900 -0.067 0.000 1.197 597 G CA -0.293 44.778 45.100 -0.049 0.000 0.870 597 G HN 0.026 nan 8.290 nan 0.000 0.548 598 D N 0.628 120.972 120.400 -0.094 0.000 2.219 598 D HA -0.070 4.573 4.640 0.005 0.000 0.205 598 D C 2.503 178.702 176.300 -0.168 0.000 0.970 598 D CA 1.335 55.295 54.000 -0.066 0.000 0.851 598 D CB -0.329 40.480 40.800 0.015 0.000 0.943 598 D HN 0.455 nan 8.370 nan 0.000 0.488 599 G N 0.625 109.083 108.800 -0.570 0.000 2.421 599 G HA2 -0.277 3.687 3.960 0.005 0.000 0.216 599 G HA3 -0.277 3.687 3.960 0.005 0.000 0.216 599 G C 1.550 176.474 174.900 0.040 0.000 1.171 599 G CA 0.398 45.029 45.100 -0.782 0.000 0.775 599 G HN 0.257 nan 8.290 nan 0.000 0.543 600 Q N -0.242 119.613 119.800 0.091 0.000 2.079 600 Q HA -0.091 4.252 4.340 0.005 0.000 0.200 600 Q C 2.440 178.524 176.000 0.141 0.000 0.974 600 Q CA 1.242 57.144 55.803 0.165 0.000 0.840 600 Q CB -0.165 28.655 28.738 0.136 0.000 0.898 600 Q HN 0.686 nan 8.270 nan 0.000 0.430 601 E N 0.239 120.495 120.200 0.094 0.000 2.038 601 E HA -0.199 4.154 4.350 0.005 0.000 0.195 601 E C 2.001 178.715 176.600 0.190 0.000 1.000 601 E CA 1.433 57.908 56.400 0.125 0.000 0.803 601 E CB 0.060 29.804 29.700 0.072 0.000 0.750 601 E HN 0.128 nan 8.360 nan 0.000 0.448 602 S N 0.476 116.276 115.700 0.167 0.000 2.368 602 S HA -0.157 4.317 4.470 0.005 0.000 0.225 602 S C 1.803 176.537 174.600 0.224 0.000 1.030 602 S CA 0.898 59.221 58.200 0.204 0.000 0.999 602 S CB -0.313 63.020 63.200 0.221 0.000 0.844 602 S HN 0.239 nan 8.310 nan 0.000 0.459 603 L N 0.750 122.110 121.223 0.229 0.000 2.012 603 L HA -0.104 4.239 4.340 0.005 0.000 0.210 603 L C 1.948 178.904 176.870 0.144 0.000 1.073 603 L CA 1.820 56.767 54.840 0.180 0.000 0.748 603 L CB -1.003 41.125 42.059 0.115 0.000 0.891 603 L HN 0.421 nan 8.230 nan 0.000 0.431 604 Y N 0.305 120.623 120.300 0.030 0.000 2.128 604 Y HA -0.331 4.222 4.550 0.005 0.000 0.284 604 Y C 2.477 178.387 175.900 0.018 0.000 1.154 604 Y CA 2.240 60.332 58.100 -0.014 0.000 1.149 604 Y CB -0.087 38.359 38.460 -0.022 0.000 0.976 604 Y HN 0.161 nan 8.280 nan 0.000 0.505 605 K N 0.067 120.491 120.400 0.039 0.000 2.103 605 K HA -0.184 4.139 4.320 0.005 0.000 0.207 605 K C 1.993 178.610 176.600 0.028 0.000 1.048 605 K CA 1.920 58.182 56.287 -0.041 0.000 0.930 605 K CB -0.279 32.282 32.500 0.102 0.000 0.716 605 K HN 0.420 nan 8.250 nan 0.000 0.444 606 I N 0.689 121.365 120.570 0.175 0.000 2.163 606 I HA -0.345 3.829 4.170 0.005 0.000 0.240 606 I C 2.471 178.758 176.117 0.285 0.000 1.081 606 I CA 1.046 62.535 61.300 0.316 0.000 1.353 606 I CB -0.401 37.774 38.000 0.292 0.000 1.054 606 I HN 0.239 nan 8.210 nan 0.000 0.407 607 C N 1.036 120.416 119.300 0.132 0.000 2.429 607 C HA -0.186 4.277 4.460 0.005 0.000 0.277 607 C C 3.282 178.282 174.990 0.017 0.000 1.262 607 C CA 1.543 60.627 59.018 0.110 0.000 1.733 607 C CB -1.432 26.219 27.740 -0.148 0.000 2.010 607 C HN 0.558 nan 8.230 nan 0.000 0.483 608 K N 0.496 120.759 120.400 -0.229 0.000 2.147 608 K HA 0.104 4.427 4.320 0.005 0.000 0.205 608 K C 2.040 178.583 176.600 -0.097 0.000 1.049 608 K CA 1.751 57.869 56.287 -0.283 0.000 0.936 608 K CB -0.956 31.186 32.500 -0.596 0.000 0.722 608 K HN 0.623 nan 8.250 nan 0.000 0.446 609 A N -0.914 121.878 122.820 -0.047 0.000 1.970 609 A HA 0.070 4.394 4.320 0.005 0.000 0.216 609 A C 2.235 179.988 177.584 0.282 0.000 1.170 609 A CA 1.461 53.459 52.037 -0.066 0.000 0.645 609 A CB -0.473 18.282 19.000 -0.408 0.000 0.816 609 A HN 0.664 nan 8.150 nan 0.000 0.447 610 Y N 1.520 122.070 120.300 0.416 0.000 2.263 610 Y HA -0.177 4.377 4.550 0.005 0.000 0.292 610 Y C 2.886 178.989 175.900 0.339 0.000 1.130 610 Y CA 1.694 60.091 58.100 0.496 0.000 1.179 610 Y CB -0.169 38.526 38.460 0.390 0.000 0.998 610 Y HN 0.438 nan 8.280 nan 0.000 0.532 611 S N -1.234 114.634 115.700 0.279 0.000 2.382 611 S HA -0.157 4.316 4.470 0.005 0.000 0.228 611 S C 1.882 176.509 174.600 0.045 0.000 1.027 611 S CA 1.541 59.844 58.200 0.172 0.000 0.991 611 S CB -1.112 62.180 63.200 0.154 0.000 0.823 611 S HN 0.199 nan 8.310 nan 0.000 0.469 612 V N 0.373 120.310 119.914 0.038 0.000 2.488 612 V HA -0.034 4.089 4.120 0.005 0.000 0.246 612 V C 2.214 178.311 176.094 0.004 0.000 1.046 612 V CA 1.642 63.946 62.300 0.006 0.000 1.053 612 V CB -1.114 30.704 31.823 -0.008 0.000 0.679 612 V HN 0.594 nan 8.190 nan 0.000 0.458 613 Y N 1.361 121.617 120.300 -0.073 0.000 2.114 613 Y HA -0.148 4.405 4.550 0.005 0.000 0.284 613 Y C 1.422 177.237 175.900 -0.141 0.000 1.143 613 Y CA 1.816 59.874 58.100 -0.070 0.000 1.135 613 Y CB 0.102 38.593 38.460 0.051 0.000 0.980 613 Y HN 0.240 nan 8.280 nan 0.000 0.499 614 D N 1.161 121.437 120.400 -0.207 0.000 2.393 614 D HA 0.033 4.676 4.640 0.005 0.000 0.232 614 D C -0.098 176.138 176.300 -0.108 0.000 1.192 614 D CA 0.153 54.055 54.000 -0.163 0.000 0.882 614 D CB 0.546 41.171 40.800 -0.292 0.000 1.038 614 D HN 0.508 nan 8.370 nan 0.000 0.499 615 E N 2.035 122.178 120.200 -0.095 0.000 2.465 615 E HA 0.012 4.365 4.350 0.005 0.000 0.191 615 E C 0.271 176.843 176.600 -0.047 0.000 1.053 615 E CA 0.117 56.476 56.400 -0.070 0.000 0.869 615 E CB 0.816 30.468 29.700 -0.082 0.000 0.977 615 E HN 0.510 nan 8.360 nan 0.000 0.483 616 D N 0.140 120.513 120.400 -0.044 0.000 2.840 616 D HA -0.002 4.641 4.640 0.005 0.000 0.277 616 D C 2.092 178.364 176.300 -0.048 0.000 1.066 616 D CA 0.822 54.796 54.000 -0.043 0.000 0.979 616 D CB 0.020 40.793 40.800 -0.045 0.000 1.157 616 D HN 0.192 nan 8.370 nan 0.000 0.466 617 I N 1.255 121.791 120.570 -0.058 0.000 2.585 617 I HA 0.326 4.499 4.170 0.005 0.000 0.254 617 I C 1.638 177.735 176.117 -0.033 0.000 1.129 617 I CA 1.437 62.692 61.300 -0.074 0.000 1.455 617 I CB -1.204 36.720 38.000 -0.126 0.000 1.111 617 I HN 0.232 nan 8.210 nan 0.000 0.433 618 G N -0.838 107.964 108.800 0.002 0.000 2.598 618 G HA2 -0.255 3.708 3.960 0.005 0.000 0.244 618 G HA3 -0.255 3.708 3.960 0.005 0.000 0.244 618 G C -0.057 174.963 174.900 0.200 0.000 1.302 618 G CA 0.192 45.334 45.100 0.069 0.000 0.903 618 G HN 1.924 nan 8.290 nan 0.000 0.575 619 Y N 0.782 121.164 120.300 0.135 0.000 2.425 619 Y HA 0.478 5.031 4.550 0.006 0.000 0.331 619 Y C 0.965 176.877 175.900 0.021 0.000 1.157 619 Y CA -0.057 58.132 58.100 0.149 0.000 1.372 619 Y CB 0.420 38.946 38.460 0.110 0.000 1.253 619 Y HN 0.712 nan 8.280 nan 0.000 0.536 620 C N 6.681 125.481 119.300 -0.834 0.000 2.376 620 C HA 0.275 4.738 4.460 0.005 0.000 0.335 620 C C -0.071 174.526 174.990 -0.654 0.000 1.229 620 C CA -1.086 57.566 59.018 -0.611 0.000 1.867 620 C CB 0.948 28.200 27.740 -0.812 0.000 2.319 620 C HN 0.855 nan 8.230 nan 0.000 0.515 621 Q N 1.120 120.861 119.800 -0.098 0.000 2.320 621 Q HA 0.313 4.656 4.340 0.005 0.000 0.311 621 Q C 1.214 177.280 176.000 0.111 0.000 1.083 621 Q CA 1.682 57.547 55.803 0.103 0.000 1.001 621 Q CB -0.018 28.829 28.738 0.182 0.000 1.074 621 Q HN 1.259 nan 8.270 nan 0.000 0.379 622 G N 3.140 112.055 108.800 0.192 0.000 2.176 622 G HA2 -0.296 3.668 3.960 0.005 0.000 0.232 622 G HA3 -0.296 3.668 3.960 0.005 0.000 0.232 622 G C 0.604 175.678 174.900 0.291 0.000 0.986 622 G CA 0.353 45.681 45.100 0.379 0.000 0.643 622 G HN 0.689 nan 8.290 nan 0.000 0.522 623 Q N 0.737 120.534 119.800 -0.005 0.000 2.224 623 Q HA -0.034 4.310 4.340 0.005 0.000 0.203 623 Q C 2.811 178.873 176.000 0.103 0.000 0.970 623 Q CA 1.899 57.656 55.803 -0.077 0.000 0.865 623 Q CB -0.140 28.307 28.738 -0.486 0.000 0.922 623 Q HN 0.862 nan 8.270 nan 0.000 0.445 624 S N -0.644 115.171 115.700 0.192 0.000 2.419 624 S HA -0.134 4.339 4.470 0.005 0.000 0.233 624 S C 1.536 176.113 174.600 -0.039 0.000 1.016 624 S CA 0.707 58.942 58.200 0.058 0.000 0.974 624 S CB -0.572 62.578 63.200 -0.083 0.000 0.786 624 S HN 0.353 nan 8.310 nan 0.000 0.492 625 F N 1.027 120.999 119.950 0.036 0.000 2.134 625 F HA 0.066 4.597 4.527 0.006 0.000 0.299 625 F C 2.247 178.178 175.800 0.219 0.000 1.097 625 F CA 0.866 58.896 58.000 0.051 0.000 1.264 625 F CB -0.464 38.519 39.000 -0.028 0.000 1.001 625 F HN 0.254 nan 8.300 nan 0.000 0.479 626 L N 0.470 121.878 121.223 0.309 0.000 2.027 626 L HA -0.026 4.317 4.340 0.005 0.000 0.206 626 L C 2.429 179.391 176.870 0.153 0.000 1.074 626 L CA 1.839 56.793 54.840 0.191 0.000 0.745 626 L CB -1.264 40.837 42.059 0.070 0.000 0.898 626 L HN 0.043 nan 8.230 nan 0.000 0.433 627 A N -0.261 122.634 122.820 0.125 0.000 1.917 627 A HA -0.210 4.113 4.320 0.005 0.000 0.219 627 A C 2.466 180.168 177.584 0.196 0.000 1.182 627 A CA 2.195 54.311 52.037 0.132 0.000 0.633 627 A CB -1.275 17.803 19.000 0.130 0.000 0.819 627 A HN 0.596 nan 8.150 nan 0.000 0.448 628 A N -0.764 122.177 122.820 0.203 0.000 1.902 628 A HA -0.021 4.303 4.320 0.005 0.000 0.217 628 A C 2.243 180.064 177.584 0.396 0.000 1.181 628 A CA 1.819 54.011 52.037 0.259 0.000 0.623 628 A CB -0.987 18.063 19.000 0.083 0.000 0.818 628 A HN 0.429 nan 8.150 nan 0.000 0.443 629 V N 0.042 120.194 119.914 0.396 0.000 2.343 629 V HA -0.260 3.863 4.120 0.005 0.000 0.247 629 V C 2.558 178.907 176.094 0.426 0.000 1.051 629 V CA 2.042 64.597 62.300 0.425 0.000 1.036 629 V CB -0.685 31.397 31.823 0.431 0.000 0.654 629 V HN 0.571 nan 8.190 nan 0.000 0.451 630 L N -1.054 120.358 121.223 0.316 0.000 2.072 630 L HA -0.129 4.214 4.340 0.005 0.000 0.205 630 L C 2.383 179.427 176.870 0.290 0.000 1.079 630 L CA 1.022 56.053 54.840 0.319 0.000 0.752 630 L CB -0.586 41.563 42.059 0.151 0.000 0.906 630 L HN 0.318 nan 8.230 nan 0.000 0.436 631 L N -0.100 121.288 121.223 0.274 0.000 2.131 631 L HA -0.180 4.164 4.340 0.005 0.000 0.210 631 L C 2.263 179.227 176.870 0.158 0.000 1.092 631 L CA 1.607 56.600 54.840 0.256 0.000 0.759 631 L CB -0.379 41.909 42.059 0.382 0.000 0.903 631 L HN 0.128 nan 8.230 nan 0.000 0.435 632 L N -1.378 119.928 121.223 0.139 0.000 2.191 632 L HA -0.159 4.184 4.340 0.005 0.000 0.212 632 L C 0.695 177.324 176.870 -0.402 0.000 1.103 632 L CA 0.498 55.235 54.840 -0.171 0.000 0.769 632 L CB -0.503 41.438 42.059 -0.197 0.000 0.908 632 L HN 0.393 nan 8.230 nan 0.000 0.438 636 E N 0.968 121.199 120.200 0.052 0.000 2.113 636 E HA -0.347 4.006 4.350 0.005 0.000 0.210 636 E C 1.198 177.739 176.600 -0.099 0.000 1.040 636 E CA 1.850 58.281 56.400 0.052 0.000 0.847 636 E CB 0.267 30.032 29.700 0.108 0.000 0.755 636 E HN 0.526 nan 8.360 nan 0.000 0.459 637 E N 0.155 120.237 120.200 -0.197 0.000 2.152 637 E HA -0.182 4.172 4.350 0.005 0.000 0.192 637 E C 2.010 178.485 176.600 -0.208 0.000 0.983 637 E CA 1.012 57.135 56.400 -0.462 0.000 0.818 637 E CB 0.013 29.528 29.700 -0.309 0.000 0.758 637 E HN 0.442 nan 8.360 nan 0.000 0.467 638 Q N -0.257 119.493 119.800 -0.084 0.000 2.167 638 Q HA -0.048 4.295 4.340 0.005 0.000 0.202 638 Q C 2.130 178.123 176.000 -0.012 0.000 0.970 638 Q CA 1.158 56.941 55.803 -0.033 0.000 0.855 638 Q CB -0.063 28.667 28.738 -0.013 0.000 0.911 638 Q HN 0.270 nan 8.270 nan 0.000 0.438 639 A N 0.582 123.409 122.820 0.012 0.000 1.902 639 A HA -0.203 4.121 4.320 0.005 0.000 0.217 639 A C 1.829 179.433 177.584 0.033 0.000 1.181 639 A CA 1.080 53.148 52.037 0.052 0.000 0.623 639 A CB -0.761 18.302 19.000 0.105 0.000 0.818 639 A HN 0.462 nan 8.150 nan 0.000 0.443 640 F N 0.736 120.598 119.950 -0.145 0.000 2.095 640 F HA -0.263 4.268 4.527 0.006 0.000 0.298 640 F C 2.432 178.166 175.800 -0.110 0.000 1.104 640 F CA 1.746 59.662 58.000 -0.139 0.000 1.232 640 F CB -0.701 38.097 39.000 -0.337 0.000 0.987 640 F HN 0.319 nan 8.300 nan 0.000 0.475 641 C N -0.496 118.701 119.300 -0.173 0.000 2.432 641 C HA -0.127 4.337 4.460 0.005 0.000 0.277 641 C C 2.834 177.703 174.990 -0.202 0.000 1.249 641 C CA 0.991 59.873 59.018 -0.228 0.000 1.725 641 C CB -1.271 26.424 27.740 -0.075 0.000 2.028 641 C HN 0.403 nan 8.230 nan 0.000 0.477 642 V N 1.035 120.877 119.914 -0.121 0.000 2.407 642 V HA -0.184 3.939 4.120 0.005 0.000 0.248 642 V C 2.353 178.354 176.094 -0.154 0.000 1.055 642 V CA 1.818 64.057 62.300 -0.102 0.000 1.049 642 V CB -0.757 31.030 31.823 -0.061 0.000 0.662 642 V HN 0.524 nan 8.190 nan 0.000 0.455 643 L N 0.009 121.119 121.223 -0.190 0.000 2.017 643 L HA -0.104 4.239 4.340 0.005 0.000 0.208 643 L C 2.377 179.118 176.870 -0.215 0.000 1.073 643 L CA 1.831 56.543 54.840 -0.213 0.000 0.745 643 L CB -0.501 41.440 42.059 -0.196 0.000 0.894 643 L HN 0.108 nan 8.230 nan 0.000 0.432 644 V N -0.215 119.513 119.914 -0.310 0.000 2.287 644 V HA -0.357 3.766 4.120 0.005 0.000 0.248 644 V C 2.748 178.883 176.094 0.068 0.000 1.053 644 V CA 2.093 64.305 62.300 -0.148 0.000 1.027 644 V CB -0.879 30.580 31.823 -0.607 0.000 0.646 644 V HN 0.420 nan 8.190 nan 0.000 0.447 645 K N -0.709 119.687 120.400 -0.007 0.000 2.044 645 K HA -0.084 4.239 4.320 0.005 0.000 0.210 645 K C 1.073 177.827 176.600 0.257 0.000 1.049 645 K CA 1.166 57.534 56.287 0.135 0.000 0.927 645 K CB -0.597 31.978 32.500 0.125 0.000 0.713 645 K HN 0.538 nan 8.250 nan 0.000 0.443 649 D N 0.215 120.783 120.400 0.280 0.000 2.183 649 D HA -0.081 4.562 4.640 0.005 0.000 0.203 649 D C 1.058 177.353 176.300 -0.007 0.000 0.969 649 D CA 1.618 55.681 54.000 0.106 0.000 0.842 649 D CB -0.054 40.768 40.800 0.036 0.000 0.957 649 D HN 0.377 nan 8.370 nan 0.000 0.484 650 Y N -0.241 120.090 120.300 0.051 0.000 2.466 650 Y HA 0.264 4.817 4.550 0.005 0.000 0.272 650 Y C 1.758 177.670 175.900 0.020 0.000 1.169 650 Y CA 0.343 58.460 58.100 0.028 0.000 1.285 650 Y CB 0.439 38.903 38.460 0.007 0.000 1.078 650 Y HN -0.010 nan 8.280 nan 0.000 0.523 651 G N 0.408 109.292 108.800 0.140 0.000 2.160 651 G HA2 -0.332 3.632 3.960 0.005 0.000 0.251 651 G HA3 -0.332 3.632 3.960 0.005 0.000 0.251 651 G C 0.958 175.889 174.900 0.053 0.000 1.008 651 G CA 0.533 45.672 45.100 0.064 0.000 0.724 651 G HN 0.402 nan 8.290 nan 0.000 0.514 652 L N 1.100 122.368 121.223 0.075 0.000 2.093 652 L HA 0.083 4.427 4.340 0.005 0.000 0.208 652 L C 2.934 179.879 176.870 0.124 0.000 1.085 652 L CA 2.767 57.651 54.840 0.074 0.000 0.755 652 L CB -0.416 41.680 42.059 0.062 0.000 0.904 652 L HN 0.577 nan 8.230 nan 0.000 0.435 653 R N -1.361 119.175 120.500 0.061 0.000 2.193 653 R HA -0.141 4.202 4.340 0.005 0.000 0.229 653 R C 1.291 177.645 176.300 0.090 0.000 1.110 653 R CA 1.509 57.651 56.100 0.069 0.000 0.988 653 R CB -0.897 29.307 30.300 -0.159 0.000 0.871 653 R HN 0.285 nan 8.270 nan 0.000 0.458 654 D N 1.452 121.856 120.400 0.006 0.000 2.219 654 D HA -0.053 4.590 4.640 0.005 0.000 0.205 654 D C 2.002 178.260 176.300 -0.069 0.000 0.970 654 D CA 0.772 54.750 54.000 -0.037 0.000 0.851 654 D CB -0.068 40.706 40.800 -0.043 0.000 0.943 654 D HN 0.260 nan 8.370 nan 0.000 0.488 655 L N -0.444 120.730 121.223 -0.081 0.000 2.127 655 L HA -0.201 4.143 4.340 0.005 0.000 0.211 655 L C 1.981 178.677 176.870 -0.290 0.000 1.089 655 L CA 1.116 55.818 54.840 -0.229 0.000 0.757 655 L CB -0.470 41.400 42.059 -0.315 0.000 0.899 655 L HN 0.144 nan 8.230 nan 0.000 0.434 656 Y N -0.713 119.459 120.300 -0.213 0.000 2.314 656 Y HA 0.007 4.561 4.550 0.006 0.000 0.294 656 Y C 1.696 177.235 175.900 -0.602 0.000 1.119 656 Y CA -0.139 57.654 58.100 -0.511 0.000 1.179 656 Y CB -0.188 38.065 38.460 -0.344 0.000 1.025 656 Y HN 0.043 nan 8.280 nan 0.000 0.541 657 R N 2.114 122.509 120.500 -0.174 0.000 2.587 657 R HA -0.199 4.144 4.340 0.005 0.000 0.268 657 R C -0.181 175.997 176.300 -0.203 0.000 0.978 657 R CA 1.155 57.154 56.100 -0.169 0.000 1.097 657 R CB -0.333 29.904 30.300 -0.106 0.000 0.917 657 R HN 0.613 nan 8.270 nan 0.000 0.414 658 N N 2.020 120.627 118.700 -0.156 0.000 2.758 658 N HA -0.316 4.428 4.740 0.005 0.000 0.248 658 N C -0.739 174.706 175.510 -0.109 0.000 1.076 658 N CA 0.900 53.886 53.050 -0.106 0.000 0.696 658 N CB -1.591 36.855 38.487 -0.068 0.000 0.979 658 N HN 0.959 nan 8.380 nan 0.000 0.550 659 N N -0.158 118.437 118.700 -0.176 0.000 2.725 659 N HA -0.260 4.483 4.740 0.005 0.000 0.251 659 N C -0.849 174.653 175.510 -0.013 0.000 1.031 659 N CA 0.995 53.983 53.050 -0.102 0.000 0.720 659 N CB -0.860 37.672 38.487 0.074 0.000 0.930 659 N HN 0.520 nan 8.380 nan 0.000 0.543 660 F N -2.720 117.114 119.950 -0.192 0.000 2.965 660 F HA -0.249 4.282 4.527 0.005 0.000 0.287 660 F C 1.412 176.792 175.800 -0.700 0.000 0.790 660 F CA 1.065 58.795 58.000 -0.450 0.000 1.279 660 F CB -2.098 36.606 39.000 -0.493 0.000 1.409 660 F HN 0.384 nan 8.300 nan 0.000 0.446 661 E N 1.116 121.158 120.200 -0.262 0.000 2.049 661 E HA -0.234 4.119 4.350 0.005 0.000 0.198 661 E C 1.874 178.362 176.600 -0.186 0.000 1.007 661 E CA 2.316 58.633 56.400 -0.138 0.000 0.809 661 E CB -0.147 29.538 29.700 -0.025 0.000 0.749 661 E HN 0.457 nan 8.360 nan 0.000 0.450 662 D N -0.879 119.389 120.400 -0.220 0.000 2.277 662 D HA -0.081 4.563 4.640 0.005 0.000 0.208 662 D C 1.869 177.920 176.300 -0.415 0.000 0.962 662 D CA 0.288 54.144 54.000 -0.240 0.000 0.865 662 D CB 0.011 40.709 40.800 -0.171 0.000 0.939 662 D HN 0.211 nan 8.370 nan 0.000 0.510 663 L N 0.498 121.408 121.223 -0.522 0.000 2.027 663 L HA -0.133 4.210 4.340 0.005 0.000 0.206 663 L C 1.979 178.202 176.870 -1.079 0.000 1.074 663 L CA 1.917 56.270 54.840 -0.811 0.000 0.745 663 L CB -0.686 40.966 42.059 -0.679 0.000 0.898 663 L HN 0.115 nan 8.230 nan 0.000 0.433 664 H N -2.126 116.541 119.070 -0.671 0.000 2.387 664 H HA -0.237 4.322 4.556 0.006 0.000 0.299 664 H C 2.504 177.449 175.328 -0.639 0.000 1.099 664 H CA 1.225 57.005 56.048 -0.447 0.000 1.315 664 H CB -0.481 29.256 29.762 -0.041 0.000 1.380 664 H HN 0.592 nan 8.280 nan 0.000 0.513 665 C N 1.766 120.602 119.300 -0.774 0.000 2.413 665 C HA -0.150 4.314 4.460 0.005 0.000 0.276 665 C C 2.474 177.170 174.990 -0.489 0.000 1.236 665 C CA 1.197 59.548 59.018 -1.111 0.000 1.735 665 C CB -0.692 26.674 27.740 -0.624 0.000 2.031 665 C HN 0.481 nan 8.230 nan 0.000 0.474 666 K N -0.505 119.606 120.400 -0.482 0.000 2.148 666 K HA -0.086 4.238 4.320 0.005 0.000 0.204 666 K C 1.718 178.211 176.600 -0.179 0.000 1.050 666 K CA 1.442 57.498 56.287 -0.384 0.000 0.942 666 K CB -0.413 31.510 32.500 -0.961 0.000 0.724 666 K HN 0.476 nan 8.250 nan 0.000 0.446 667 F N 0.339 120.159 119.950 -0.216 0.000 2.095 667 F HA -0.236 4.293 4.527 0.005 0.000 0.298 667 F C 2.409 178.237 175.800 0.047 0.000 1.104 667 F CA 0.788 58.763 58.000 -0.043 0.000 1.232 667 F CB -1.394 37.592 39.000 -0.024 0.000 0.987 667 F HN 0.058 nan 8.300 nan 0.000 0.475 668 Y N 1.128 121.478 120.300 0.082 0.000 2.128 668 Y HA -0.302 4.250 4.550 0.004 0.000 0.284 668 Y C 2.490 178.400 175.900 0.017 0.000 1.154 668 Y CA 2.091 60.227 58.100 0.059 0.000 1.149 668 Y CB -0.726 37.755 38.460 0.036 0.000 0.976 668 Y HN 0.169 nan 8.280 nan 0.000 0.505 669 Q N -0.689 119.144 119.800 0.056 0.000 2.135 669 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 669 Q C 2.212 178.133 176.000 -0.132 0.000 0.981 669 Q CA 1.756 57.523 55.803 -0.060 0.000 0.856 669 Q CB -0.394 28.348 28.738 0.006 0.000 0.902 669 Q HN 0.529 nan 8.270 nan 0.000 0.425 670 L N 1.027 122.346 121.223 0.159 0.000 2.056 670 L HA -0.145 4.198 4.340 0.005 0.000 0.207 670 L C 1.829 178.764 176.870 0.109 0.000 1.078 670 L CA 1.775 56.780 54.840 0.275 0.000 0.749 670 L CB -0.218 42.191 42.059 0.583 0.000 0.901 670 L HN 0.110 nan 8.230 nan 0.000 0.433 671 E N -0.770 119.461 120.200 0.052 0.000 2.077 671 E HA -0.205 4.148 4.350 0.005 0.000 0.193 671 E C 2.189 178.687 176.600 -0.171 0.000 0.989 671 E CA 0.992 57.418 56.400 0.042 0.000 0.800 671 E CB -0.080 29.651 29.700 0.051 0.000 0.746 671 E HN 0.388 nan 8.360 nan 0.000 0.452 672 R N 0.482 120.660 120.500 -0.536 0.000 2.092 672 R HA -0.006 4.337 4.340 0.005 0.000 0.231 672 R C 1.485 177.392 176.300 -0.655 0.000 1.119 672 R CA 0.469 56.066 56.100 -0.839 0.000 0.970 672 R CB -0.750 28.558 30.300 -1.654 0.000 0.864 672 R HN 0.171 nan 8.270 nan 0.000 0.440 676 E N 0.797 120.892 120.200 -0.174 0.000 2.122 676 E HA -0.034 4.320 4.350 0.005 0.000 0.190 676 E C 1.350 177.924 176.600 -0.043 0.000 0.977 676 E CA 1.123 57.478 56.400 -0.075 0.000 0.820 676 E CB 0.296 29.991 29.700 -0.007 0.000 0.770 676 E HN 0.480 nan 8.360 nan 0.000 0.462 677 Q N -0.387 119.392 119.800 -0.036 0.000 2.392 677 Q HA 0.228 4.571 4.340 0.005 0.000 0.219 677 Q C 0.484 176.479 176.000 -0.010 0.000 0.895 677 Q CA 0.205 55.999 55.803 -0.013 0.000 0.929 677 Q CB 0.973 29.709 28.738 -0.002 0.000 1.077 677 Q HN 0.088 nan 8.270 nan 0.000 0.532 678 L N 1.751 122.967 121.223 -0.012 0.000 2.502 678 L HA 0.265 4.609 4.340 0.005 0.000 0.249 678 L C -2.053 174.817 176.870 0.000 0.000 1.446 678 L CA -1.202 53.633 54.840 -0.010 0.000 0.887 678 L CB 1.208 43.261 42.059 -0.010 0.000 1.126 678 L HN -0.082 nan 8.230 nan 0.000 0.509 679 P HA -0.107 nan 4.420 nan 0.000 0.217 679 P C 0.689 178.022 177.300 0.055 0.000 1.151 679 P CA 1.085 64.197 63.100 0.021 0.000 0.828 679 P CB 0.453 32.151 31.700 -0.004 0.000 0.788 680 D N -0.235 120.175 120.400 0.018 0.000 2.123 680 D HA -0.132 4.511 4.640 0.005 0.000 0.196 680 D C 2.005 178.309 176.300 0.007 0.000 0.992 680 D CA 0.891 54.899 54.000 0.013 0.000 0.833 680 D CB -0.724 40.066 40.800 -0.017 0.000 0.954 680 D HN 0.086 nan 8.370 nan 0.000 0.455 681 L N 0.533 121.724 121.223 -0.053 0.000 2.072 681 L HA -0.108 4.236 4.340 0.005 0.000 0.205 681 L C 2.253 179.004 176.870 -0.200 0.000 1.079 681 L CA 1.539 56.265 54.840 -0.190 0.000 0.752 681 L CB -0.659 41.221 42.059 -0.298 0.000 0.906 681 L HN 0.148 nan 8.230 nan 0.000 0.436 682 H N -1.553 117.434 119.070 -0.139 0.000 2.352 682 H HA -0.159 4.400 4.556 0.005 0.000 0.299 682 H C 2.279 177.641 175.328 0.057 0.000 1.097 682 H CA 1.688 57.718 56.048 -0.030 0.000 1.311 682 H CB 0.182 29.934 29.762 -0.016 0.000 1.377 682 H HN 0.434 nan 8.280 nan 0.000 0.504 683 S N -0.707 115.087 115.700 0.157 0.000 2.356 683 S HA -0.231 4.242 4.470 0.005 0.000 0.223 683 S C 2.175 176.849 174.600 0.123 0.000 1.032 683 S CA 1.770 60.047 58.200 0.128 0.000 1.005 683 S CB -0.520 62.753 63.200 0.122 0.000 0.867 683 S HN 0.699 nan 8.310 nan 0.000 0.449 684 H N -0.033 119.068 119.070 0.051 0.000 2.357 684 H HA 0.032 4.591 4.556 0.005 0.000 0.301 684 H C 1.670 177.146 175.328 0.247 0.000 1.082 684 H CA 2.041 58.155 56.048 0.109 0.000 1.342 684 H CB -0.561 29.252 29.762 0.085 0.000 1.389 684 H HN 0.430 nan 8.280 nan 0.000 0.511 685 F N 0.269 120.144 119.950 -0.125 0.000 2.171 685 F HA -0.127 4.403 4.527 0.005 0.000 0.300 685 F C 2.807 178.503 175.800 -0.174 0.000 1.090 685 F CA 1.225 59.117 58.000 -0.180 0.000 1.293 685 F CB -1.004 37.944 39.000 -0.088 0.000 1.013 685 F HN 0.155 nan 8.300 nan 0.000 0.486 686 S N -0.028 115.666 115.700 -0.011 0.000 2.356 686 S HA -0.185 4.288 4.470 0.005 0.000 0.223 686 S C 1.647 176.234 174.600 -0.020 0.000 1.032 686 S CA 1.527 59.691 58.200 -0.060 0.000 1.005 686 S CB -0.358 62.790 63.200 -0.087 0.000 0.867 686 S HN 0.326 nan 8.310 nan 0.000 0.449 687 D N 1.394 121.788 120.400 -0.009 0.000 2.182 687 D HA -0.050 4.593 4.640 0.005 0.000 0.201 687 D C 1.536 177.811 176.300 -0.042 0.000 0.986 687 D CA 0.821 54.816 54.000 -0.009 0.000 0.847 687 D CB -0.246 40.570 40.800 0.026 0.000 0.942 687 D HN 0.356 nan 8.370 nan 0.000 0.467 688 L N -0.349 120.821 121.223 -0.088 0.000 2.558 688 L HA 0.081 4.425 4.340 0.005 0.000 0.225 688 L C -0.091 176.788 176.870 0.015 0.000 1.128 688 L CA -0.018 54.789 54.840 -0.055 0.000 0.868 688 L CB -0.519 41.465 42.059 -0.126 0.000 1.006 688 L HN -0.040 nan 8.230 nan 0.000 0.454 689 N N 0.479 119.175 118.700 -0.008 0.000 2.710 689 N HA -0.226 4.517 4.740 0.005 0.000 0.249 689 N C -0.261 175.301 175.510 0.088 0.000 1.059 689 N CA 0.199 53.257 53.050 0.014 0.000 0.720 689 N CB -1.030 37.441 38.487 -0.026 0.000 0.983 689 N HN 0.104 nan 8.380 nan 0.000 0.544 690 L N 1.193 122.426 121.223 0.015 0.000 2.295 690 L HA 0.248 4.591 4.340 0.005 0.000 0.288 690 L C 0.290 177.116 176.870 -0.074 0.000 1.079 690 L CA 0.171 54.942 54.840 -0.115 0.000 0.830 690 L CB 0.392 42.101 42.059 -0.584 0.000 1.200 690 L HN 0.072 nan 8.230 nan 0.000 0.438 691 E N 2.886 123.030 120.200 -0.094 0.000 2.227 691 E HA 0.450 4.803 4.350 0.005 0.000 0.268 691 E C 0.609 176.972 176.600 -0.396 0.000 0.990 691 E CA -0.161 56.167 56.400 -0.120 0.000 0.856 691 E CB 1.409 31.072 29.700 -0.063 0.000 1.159 691 E HN 0.678 nan 8.360 nan 0.000 0.401 692 A N 1.786 124.340 122.820 -0.443 0.000 1.972 692 A HA -0.139 4.184 4.320 0.005 0.000 0.219 692 A C 0.921 177.628 177.584 -1.462 0.000 1.169 692 A CA 1.504 52.926 52.037 -1.026 0.000 0.635 692 A CB -1.097 17.645 19.000 -0.430 0.000 0.810 692 A HN 0.755 nan 8.150 nan 0.000 0.446 696 A N 0.860 122.888 122.820 -1.321 0.000 2.469 696 A HA 0.641 4.964 4.320 0.005 0.000 0.245 696 A C 1.974 179.376 177.584 -0.303 0.000 1.221 696 A CA 0.743 52.084 52.037 -1.160 0.000 0.946 696 A CB -0.557 17.951 19.000 -0.820 0.000 1.049 696 A HN 0.576 nan 8.150 nan 0.000 0.529 697 S N 0.649 116.194 115.700 -0.258 0.000 2.356 697 S HA -0.262 4.211 4.470 0.005 0.000 0.223 697 S C 1.926 176.536 174.600 0.017 0.000 1.032 697 S CA 1.772 60.017 58.200 0.074 0.000 1.005 697 S CB -0.375 62.813 63.200 -0.020 0.000 0.867 697 S HN 0.624 nan 8.310 nan 0.000 0.449 698 Q N -0.952 118.806 119.800 -0.070 0.000 2.167 698 Q HA -0.098 4.246 4.340 0.005 0.000 0.202 698 Q C 1.890 177.869 176.000 -0.035 0.000 0.970 698 Q CA 1.036 56.826 55.803 -0.022 0.000 0.855 698 Q CB -0.173 28.566 28.738 0.002 0.000 0.911 698 Q HN 0.833 nan 8.270 nan 0.000 0.438 699 W N 0.051 121.103 121.300 -0.412 0.000 2.302 699 W HA -0.209 4.454 4.660 0.005 0.000 0.320 699 W C 1.843 177.783 176.519 -0.965 0.000 1.241 699 W CA 0.997 57.717 57.345 -1.042 0.000 1.264 699 W CB -1.100 27.778 29.460 -0.969 0.000 1.154 699 W HN 0.147 nan 8.180 nan 0.000 0.483 700 F N -0.806 119.035 119.950 -0.183 0.000 2.149 700 F HA -0.038 4.492 4.527 0.005 0.000 0.294 700 F C 2.398 178.075 175.800 -0.206 0.000 1.095 700 F CA 1.147 59.012 58.000 -0.224 0.000 1.276 700 F CB -1.196 37.683 39.000 -0.203 0.000 1.023 700 F HN -0.285 nan 8.300 nan 0.000 0.480 701 L N -0.643 120.586 121.223 0.010 0.000 2.109 701 L HA -0.133 4.210 4.340 0.005 0.000 0.207 701 L C 2.227 179.116 176.870 0.031 0.000 1.086 701 L CA 1.825 56.640 54.840 -0.041 0.000 0.760 701 L CB -0.865 41.146 42.059 -0.079 0.000 0.910 701 L HN 0.267 nan 8.230 nan 0.000 0.437 702 T N -4.055 110.495 114.554 -0.007 0.000 3.054 702 T HA 0.239 4.592 4.350 0.005 0.000 0.255 702 T C 0.881 175.574 174.700 -0.011 0.000 1.035 702 T CA -0.350 61.764 62.100 0.024 0.000 0.941 702 T CB 0.144 69.025 68.868 0.021 0.000 1.026 702 T HN 0.190 nan 8.240 nan 0.000 0.533 703 L N 0.400 121.554 121.223 -0.116 0.000 3.717 703 L HA -0.236 4.108 4.340 0.005 0.000 0.411 703 L C 0.322 177.193 176.870 0.002 0.000 1.233 703 L CA 0.312 55.073 54.840 -0.131 0.000 0.917 703 L CB -2.686 39.347 42.059 -0.043 0.000 1.902 703 L HN 0.409 nan 8.230 nan 0.000 0.894 704 F N -2.875 117.024 119.950 -0.085 0.000 2.748 704 F HA -0.345 4.185 4.527 0.005 0.000 0.370 704 F C 1.944 177.807 175.800 0.105 0.000 0.620 704 F CA 1.468 59.420 58.000 -0.079 0.000 1.233 704 F CB -1.754 36.966 39.000 -0.467 0.000 1.708 704 F HN 0.467 nan 8.300 nan 0.000 0.298 705 T N -2.655 112.024 114.554 0.209 0.000 3.113 705 T HA 0.257 4.610 4.350 0.005 0.000 0.263 705 T C 1.723 176.358 174.700 -0.108 0.000 1.143 705 T CA 0.815 63.061 62.100 0.244 0.000 1.090 705 T CB -0.030 69.033 68.868 0.324 0.000 0.922 705 T HN 0.517 nan 8.240 nan 0.000 0.521 706 A N 2.010 124.648 122.820 -0.303 0.000 1.930 706 A HA 0.160 4.483 4.320 0.005 0.000 0.215 706 A C 2.279 179.516 177.584 -0.579 0.000 1.176 706 A CA 0.857 52.360 52.037 -0.890 0.000 0.632 706 A CB -0.092 18.636 19.000 -0.454 0.000 0.819 706 A HN 0.561 nan 8.150 nan 0.000 0.445 707 K N -2.626 117.728 120.400 -0.077 0.000 2.511 707 K HA 0.279 4.602 4.320 0.005 0.000 0.209 707 K C -0.792 175.790 176.600 -0.029 0.000 1.301 707 K CA -0.341 55.918 56.287 -0.047 0.000 0.967 707 K CB 0.537 33.023 32.500 -0.023 0.000 1.109 707 K HN 0.324 nan 8.250 nan 0.000 0.561 708 F N 2.821 122.843 119.950 0.121 0.000 2.370 708 F HA 0.271 4.801 4.527 0.005 0.000 0.324 708 F C -1.931 173.965 175.800 0.161 0.000 1.116 708 F CA -2.561 55.521 58.000 0.136 0.000 1.123 708 F CB 0.105 39.164 39.000 0.098 0.000 1.238 708 F HN -0.166 nan 8.300 nan 0.000 0.536 709 P HA 0.160 nan 4.420 nan 0.000 0.275 709 P C 0.891 178.214 177.300 0.038 0.000 1.228 709 P CA -0.150 63.041 63.100 0.153 0.000 0.786 709 P CB 0.724 32.489 31.700 0.108 0.000 0.927 710 L N 1.270 122.419 121.223 -0.124 0.000 2.034 710 L HA -0.241 4.103 4.340 0.005 0.000 0.217 710 L C 1.733 178.063 176.870 -0.901 0.000 1.077 710 L CA 1.665 56.159 54.840 -0.578 0.000 0.769 710 L CB -0.889 40.789 42.059 -0.634 0.000 0.890 710 L HN 0.554 nan 8.230 nan 0.000 0.435 714 F N 2.045 122.089 119.950 0.157 0.000 2.161 714 F HA 0.036 4.566 4.527 0.005 0.000 0.300 714 F C 2.702 178.589 175.800 0.145 0.000 1.089 714 F CA 2.078 60.200 58.000 0.204 0.000 1.282 714 F CB -1.317 37.753 39.000 0.117 0.000 1.010 714 F HN 0.351 nan 8.300 nan 0.000 0.485 715 H N -0.405 118.841 119.070 0.293 0.000 2.389 715 H HA -0.028 4.532 4.556 0.006 0.000 0.299 715 H C 2.541 177.920 175.328 0.085 0.000 1.081 715 H CA 1.354 57.498 56.048 0.160 0.000 1.345 715 H CB -0.250 29.550 29.762 0.064 0.000 1.393 715 H HN 0.234 nan 8.280 nan 0.000 0.520 716 I N 0.513 121.175 120.570 0.154 0.000 2.226 716 I HA -0.240 3.933 4.170 0.005 0.000 0.245 716 I C 2.136 178.244 176.117 -0.014 0.000 1.100 716 I CA 0.707 62.028 61.300 0.035 0.000 1.374 716 I CB -0.098 37.908 38.000 0.010 0.000 1.057 716 I HN 0.147 nan 8.210 nan 0.000 0.413 717 I N 0.652 121.188 120.570 -0.056 0.000 2.315 717 I HA -0.239 3.934 4.170 0.005 0.000 0.248 717 I C 2.128 178.056 176.117 -0.315 0.000 1.117 717 I CA 1.435 62.522 61.300 -0.355 0.000 1.404 717 I CB -1.418 36.103 38.000 -0.797 0.000 1.071 717 I HN 0.223 nan 8.210 nan 0.000 0.419 718 D N 1.107 121.545 120.400 0.065 0.000 2.106 718 D HA -0.189 4.455 4.640 0.005 0.000 0.191 718 D C 2.432 178.807 176.300 0.125 0.000 0.997 718 D CA 1.333 55.479 54.000 0.244 0.000 0.834 718 D CB -0.384 40.599 40.800 0.305 0.000 0.956 718 D HN 0.264 nan 8.370 nan 0.000 0.448 719 L N -0.021 121.253 121.223 0.085 0.000 2.027 719 L HA -0.111 4.232 4.340 0.005 0.000 0.206 719 L C 2.483 179.363 176.870 0.017 0.000 1.074 719 L CA 0.415 55.287 54.840 0.053 0.000 0.745 719 L CB -0.382 41.691 42.059 0.023 0.000 0.898 719 L HN 0.049 nan 8.230 nan 0.000 0.433 720 L N -0.110 121.089 121.223 -0.040 0.000 1.990 720 L HA -0.247 4.097 4.340 0.005 0.000 0.213 720 L C 2.333 179.165 176.870 -0.063 0.000 1.072 720 L CA 1.871 56.671 54.840 -0.067 0.000 0.755 720 L CB -0.443 41.515 42.059 -0.168 0.000 0.889 720 L HN 0.104 nan 8.230 nan 0.000 0.432 721 L N -1.103 120.008 121.223 -0.187 0.000 2.131 721 L HA -0.259 4.084 4.340 0.005 0.000 0.210 721 L C 2.753 179.756 176.870 0.221 0.000 1.092 721 L CA 1.274 56.021 54.840 -0.154 0.000 0.759 721 L CB -0.671 41.236 42.059 -0.254 0.000 0.903 721 L HN 0.603 nan 8.230 nan 0.000 0.435 722 C N 0.178 119.582 119.300 0.173 0.000 2.544 722 C HA -0.075 4.388 4.460 0.005 0.000 0.280 722 C C 2.354 177.442 174.990 0.163 0.000 1.295 722 C CA 0.761 59.895 59.018 0.194 0.000 1.702 722 C CB -0.244 27.594 27.740 0.164 0.000 2.090 722 C HN 0.482 nan 8.230 nan 0.000 0.493 723 E N -0.602 119.673 120.200 0.126 0.000 2.498 723 E HA 0.355 4.708 4.350 0.005 0.000 0.203 723 E C 0.689 177.360 176.600 0.118 0.000 1.013 723 E CA 0.554 57.006 56.400 0.086 0.000 0.927 723 E CB 0.758 30.470 29.700 0.018 0.000 1.012 723 E HN 0.781 nan 8.360 nan 0.000 0.482 724 G N 0.462 109.382 108.800 0.199 0.000 2.756 724 G HA2 -0.289 3.674 3.960 0.005 0.000 0.678 724 G HA3 -0.289 3.674 3.960 0.005 0.000 0.678 724 G C 0.397 175.401 174.900 0.174 0.000 1.349 724 G CA -0.439 44.812 45.100 0.252 0.000 0.847 724 G HN 0.131 nan 8.290 nan 0.000 0.548 725 L N 0.212 121.541 121.223 0.177 0.000 2.129 725 L HA -0.169 4.174 4.340 0.005 0.000 0.212 725 L C 2.791 179.725 176.870 0.108 0.000 1.087 725 L CA 1.816 56.722 54.840 0.110 0.000 0.757 725 L CB -0.346 41.773 42.059 0.100 0.000 0.896 725 L HN 0.631 nan 8.230 nan 0.000 0.434 726 N N -0.024 118.794 118.700 0.197 0.000 2.334 726 N HA -0.211 4.533 4.740 0.005 0.000 0.187 726 N C 1.691 177.432 175.510 0.384 0.000 1.016 726 N CA 1.105 54.371 53.050 0.361 0.000 0.879 726 N CB -0.237 38.495 38.487 0.409 0.000 0.965 726 N HN 0.272 nan 8.380 nan 0.000 0.438 727 I N 1.098 121.788 120.570 0.200 0.000 2.315 727 I HA -0.231 3.943 4.170 0.005 0.000 0.251 727 I C 1.764 177.965 176.117 0.140 0.000 1.125 727 I CA 0.801 62.178 61.300 0.129 0.000 1.392 727 I CB -0.670 37.329 38.000 -0.002 0.000 1.065 727 I HN 0.062 nan 8.210 nan 0.000 0.424 728 I N 0.234 120.810 120.570 0.010 0.000 2.264 728 I HA -0.296 3.878 4.170 0.005 0.000 0.248 728 I C 2.587 178.616 176.117 -0.147 0.000 1.111 728 I CA 1.526 62.725 61.300 -0.168 0.000 1.382 728 I CB -1.446 36.256 38.000 -0.497 0.000 1.060 728 I HN 0.125 nan 8.210 nan 0.000 0.418 729 F N 0.479 120.530 119.950 0.168 0.000 2.134 729 F HA -0.216 4.315 4.527 0.006 0.000 0.299 729 F C 2.797 178.643 175.800 0.076 0.000 1.097 729 F CA 1.294 59.394 58.000 0.166 0.000 1.264 729 F CB -0.599 38.504 39.000 0.170 0.000 1.001 729 F HN 0.200 nan 8.300 nan 0.000 0.479 730 H N -0.757 118.447 119.070 0.223 0.000 2.353 730 H HA -0.130 4.430 4.556 0.006 0.000 0.300 730 H C 2.393 177.720 175.328 -0.002 0.000 1.090 730 H CA 1.845 57.954 56.048 0.102 0.000 1.327 730 H CB -0.439 29.363 29.762 0.067 0.000 1.383 730 H HN 0.150 nan 8.280 nan 0.000 0.508 731 V N 1.054 120.999 119.914 0.052 0.000 2.379 731 V HA -0.168 3.955 4.120 0.005 0.000 0.245 731 V C 2.858 178.796 176.094 -0.261 0.000 1.044 731 V CA 1.238 63.413 62.300 -0.208 0.000 1.036 731 V CB -0.913 30.645 31.823 -0.441 0.000 0.664 731 V HN 0.429 nan 8.190 nan 0.000 0.453 732 A N 0.129 122.874 122.820 -0.125 0.000 1.892 732 A HA -0.206 4.117 4.320 0.005 0.000 0.218 732 A C 2.240 179.864 177.584 0.068 0.000 1.188 732 A CA 2.026 53.983 52.037 -0.133 0.000 0.631 732 A CB -0.641 18.459 19.000 0.166 0.000 0.822 732 A HN 0.488 nan 8.150 nan 0.000 0.447 733 L N -1.052 120.244 121.223 0.122 0.000 2.093 733 L HA -0.181 4.162 4.340 0.005 0.000 0.208 733 L C 3.077 179.988 176.870 0.068 0.000 1.085 733 L CA 0.971 55.884 54.840 0.123 0.000 0.755 733 L CB -0.487 41.630 42.059 0.095 0.000 0.904 733 L HN 0.471 nan 8.230 nan 0.000 0.435 734 A N -0.024 122.802 122.820 0.010 0.000 1.930 734 A HA -0.128 4.195 4.320 0.005 0.000 0.217 734 A C 2.228 179.809 177.584 -0.004 0.000 1.175 734 A CA 1.140 53.168 52.037 -0.014 0.000 0.627 734 A CB -0.540 18.419 19.000 -0.068 0.000 0.815 734 A HN 0.335 nan 8.150 nan 0.000 0.443 735 L N -0.749 120.442 121.223 -0.052 0.000 2.046 735 L HA -0.181 4.163 4.340 0.005 0.000 0.208 735 L C 2.547 179.562 176.870 0.241 0.000 1.077 735 L CA 1.138 56.009 54.840 0.052 0.000 0.747 735 L CB -0.508 41.503 42.059 -0.081 0.000 0.896 735 L HN 0.365 nan 8.230 nan 0.000 0.432 736 L N -0.452 120.924 121.223 0.255 0.000 2.093 736 L HA -0.210 4.133 4.340 0.005 0.000 0.208 736 L C 2.698 179.655 176.870 0.146 0.000 1.085 736 L CA 1.218 56.228 54.840 0.283 0.000 0.755 736 L CB -0.435 41.791 42.059 0.277 0.000 0.904 736 L HN 0.226 nan 8.230 nan 0.000 0.435 737 K N -0.221 120.241 120.400 0.104 0.000 2.001 737 K HA -0.153 4.170 4.320 0.005 0.000 0.208 737 K C 2.004 178.643 176.600 0.064 0.000 1.048 737 K CA 1.864 58.187 56.287 0.059 0.000 0.932 737 K CB -0.057 32.470 32.500 0.044 0.000 0.715 737 K HN 0.191 nan 8.250 nan 0.000 0.437 738 T N 0.413 115.025 114.554 0.096 0.000 2.881 738 T HA -0.060 4.294 4.350 0.005 0.000 0.270 738 T C 1.608 176.382 174.700 0.123 0.000 1.068 738 T CA 1.475 63.642 62.100 0.111 0.000 1.131 738 T CB -0.037 68.929 68.868 0.164 0.000 0.871 738 T HN 0.155 nan 8.240 nan 0.000 0.479 739 S N 0.292 116.088 115.700 0.160 0.000 2.575 739 S HA 0.179 4.653 4.470 0.005 0.000 0.215 739 S C 1.653 176.221 174.600 -0.053 0.000 0.966 739 S CA -0.197 58.084 58.200 0.135 0.000 0.911 739 S CB 0.096 63.499 63.200 0.339 0.000 0.780 739 S HN 0.447 nan 8.310 nan 0.000 0.514 740 K N 1.964 122.346 120.400 -0.031 0.000 2.034 740 K HA -0.210 4.114 4.320 0.005 0.000 0.214 740 K C 1.600 178.116 176.600 -0.141 0.000 1.051 740 K CA 1.550 57.786 56.287 -0.086 0.000 0.931 740 K CB -0.012 32.454 32.500 -0.055 0.000 0.715 740 K HN 0.146 nan 8.250 nan 0.000 0.446 741 E N 0.866 120.996 120.200 -0.117 0.000 2.106 741 E HA -0.163 4.191 4.350 0.005 0.000 0.192 741 E C 1.759 178.245 176.600 -0.189 0.000 0.984 741 E CA 1.045 57.367 56.400 -0.131 0.000 0.806 741 E CB -0.240 29.409 29.700 -0.084 0.000 0.750 741 E HN 0.457 nan 8.360 nan 0.000 0.458 742 D N 0.566 120.814 120.400 -0.254 0.000 2.097 742 D HA -0.110 4.534 4.640 0.005 0.000 0.195 742 D C 2.207 178.200 176.300 -0.513 0.000 0.989 742 D CA 0.740 54.497 54.000 -0.404 0.000 0.827 742 D CB -0.006 40.423 40.800 -0.619 0.000 0.966 742 D HN 0.178 nan 8.370 nan 0.000 0.456 743 L N 0.703 121.601 121.223 -0.541 0.000 2.109 743 L HA -0.084 4.259 4.340 0.005 0.000 0.207 743 L C 2.632 179.420 176.870 -0.137 0.000 1.086 743 L CA 0.355 54.983 54.840 -0.355 0.000 0.760 743 L CB -0.241 41.687 42.059 -0.219 0.000 0.910 743 L HN 0.008 nan 8.230 nan 0.000 0.437 744 L N -0.390 120.687 121.223 -0.244 0.000 2.131 744 L HA -0.204 4.139 4.340 0.005 0.000 0.210 744 L C 2.351 178.919 176.870 -0.504 0.000 1.092 744 L CA 0.926 55.499 54.840 -0.445 0.000 0.759 744 L CB -0.364 41.515 42.059 -0.299 0.000 0.903 744 L HN 0.424 nan 8.230 nan 0.000 0.435 745 Q N -0.397 119.242 119.800 -0.269 0.000 2.403 745 Q HA 0.227 4.570 4.340 0.005 0.000 0.203 745 Q C 0.676 176.625 176.000 -0.084 0.000 0.932 745 Q CA 0.288 55.989 55.803 -0.170 0.000 0.945 745 Q CB -0.022 28.641 28.738 -0.124 0.000 1.045 745 Q HN 0.353 nan 8.270 nan 0.000 0.511 746 A N 2.434 125.230 122.820 -0.040 0.000 2.316 746 A HA 0.380 4.703 4.320 0.005 0.000 0.284 746 A C 0.020 177.704 177.584 0.166 0.000 1.115 746 A CA -0.609 51.443 52.037 0.026 0.000 0.812 746 A CB 0.483 19.446 19.000 -0.063 0.000 1.064 746 A HN 0.192 nan 8.150 nan 0.000 0.489 747 D N 0.445 120.897 120.400 0.087 0.000 2.511 747 D HA 0.172 4.816 4.640 0.005 0.000 0.276 747 D C 0.897 177.226 176.300 0.047 0.000 1.220 747 D CA -0.617 53.439 54.000 0.093 0.000 1.077 747 D CB -0.099 40.752 40.800 0.084 0.000 1.126 747 D HN 0.306 nan 8.370 nan 0.000 0.583 748 F N 0.556 120.461 119.950 -0.075 0.000 2.025 748 F HA -0.171 4.359 4.527 0.005 0.000 0.297 748 F C 2.778 178.531 175.800 -0.078 0.000 1.132 748 F CA 3.617 61.552 58.000 -0.109 0.000 1.191 748 F CB -0.822 38.120 39.000 -0.097 0.000 0.963 748 F HN 0.529 nan 8.300 nan 0.000 0.481 749 E N 0.097 120.360 120.200 0.105 0.000 2.110 749 E HA -0.078 4.275 4.350 0.005 0.000 0.193 749 E C 2.324 178.889 176.600 -0.059 0.000 0.988 749 E CA 1.303 57.711 56.400 0.012 0.000 0.804 749 E CB -1.904 27.855 29.700 0.099 0.000 0.745 749 E HN 0.600 nan 8.360 nan 0.000 0.458 750 G N 0.482 109.263 108.800 -0.032 0.000 2.421 750 G HA2 0.005 3.968 3.960 0.005 0.000 0.216 750 G HA3 0.005 3.968 3.960 0.005 0.000 0.216 750 G C 2.064 176.924 174.900 -0.066 0.000 1.171 750 G CA 2.017 47.100 45.100 -0.028 0.000 0.775 750 G HN 0.922 nan 8.290 nan 0.000 0.543 751 A N 0.560 123.292 122.820 -0.147 0.000 1.908 751 A HA 0.046 4.370 4.320 0.005 0.000 0.218 751 A C 2.454 179.930 177.584 -0.180 0.000 1.181 751 A CA 1.449 53.343 52.037 -0.238 0.000 0.627 751 A CB -0.421 18.382 19.000 -0.328 0.000 0.818 751 A HN 0.364 nan 8.150 nan 0.000 0.445 752 L N -1.036 120.084 121.223 -0.172 0.000 2.056 752 L HA -0.139 4.204 4.340 0.005 0.000 0.207 752 L C 2.592 179.480 176.870 0.031 0.000 1.078 752 L CA 1.729 56.544 54.840 -0.040 0.000 0.749 752 L CB -0.381 41.555 42.059 -0.204 0.000 0.901 752 L HN 0.360 nan 8.230 nan 0.000 0.433 753 K N -0.203 120.192 120.400 -0.009 0.000 2.097 753 K HA -0.225 4.098 4.320 0.005 0.000 0.206 753 K C 2.132 178.748 176.600 0.027 0.000 1.049 753 K CA 1.480 57.773 56.287 0.011 0.000 0.933 753 K CB -0.132 32.373 32.500 0.008 0.000 0.717 753 K HN 0.125 nan 8.250 nan 0.000 0.442 754 F N 0.367 120.237 119.950 -0.133 0.000 2.102 754 F HA -0.186 4.344 4.527 0.006 0.000 0.298 754 F C 1.518 177.254 175.800 -0.106 0.000 1.105 754 F CA 1.374 59.270 58.000 -0.173 0.000 1.239 754 F CB -0.211 38.611 39.000 -0.295 0.000 0.991 754 F HN -0.074 nan 8.300 nan 0.000 0.474 755 F N 0.833 120.845 119.950 0.103 0.000 2.102 755 F HA -0.067 4.463 4.527 0.005 0.000 0.298 755 F C 2.940 178.742 175.800 0.004 0.000 1.105 755 F CA 2.159 60.217 58.000 0.097 0.000 1.239 755 F CB -1.612 37.491 39.000 0.170 0.000 0.991 755 F HN -0.047 nan 8.300 nan 0.000 0.474 756 R N -0.052 120.543 120.500 0.159 0.000 2.090 756 R HA 0.080 4.423 4.340 0.005 0.000 0.228 756 R C 2.030 178.303 176.300 -0.045 0.000 1.110 756 R CA 1.917 58.051 56.100 0.056 0.000 0.973 756 R CB -1.573 28.748 30.300 0.034 0.000 0.869 756 R HN 0.263 nan 8.270 nan 0.000 0.440 757 V N -0.395 119.468 119.914 -0.084 0.000 2.854 757 V HA -0.011 4.113 4.120 0.005 0.000 0.236 757 V C 2.330 178.313 176.094 -0.185 0.000 1.157 757 V CA 0.829 63.062 62.300 -0.112 0.000 1.187 757 V CB 0.109 31.892 31.823 -0.067 0.000 0.949 757 V HN 0.503 nan 8.190 nan 0.000 0.488 758 Q N -0.167 119.474 119.800 -0.266 0.000 2.137 758 Q HA -0.045 4.299 4.340 0.005 0.000 0.198 758 Q C 2.171 177.897 176.000 -0.457 0.000 0.960 758 Q CA 1.185 56.791 55.803 -0.329 0.000 0.847 758 Q CB -0.091 28.462 28.738 -0.309 0.000 0.915 758 Q HN 0.448 nan 8.270 nan 0.000 0.448 759 L N 1.381 122.212 121.223 -0.655 0.000 2.046 759 L HA -0.074 4.270 4.340 0.005 0.000 0.208 759 L C -1.019 175.733 176.870 -0.197 0.000 1.077 759 L CA 1.860 56.421 54.840 -0.464 0.000 0.747 759 L CB -1.019 40.870 42.059 -0.284 0.000 0.896 759 L HN 0.041 nan 8.230 nan 0.000 0.432 760 P HA -0.190 nan 4.420 nan 0.000 0.215 760 P C 1.336 178.525 177.300 -0.185 0.000 1.153 760 P CA 1.679 64.475 63.100 -0.506 0.000 0.853 760 P CB -0.074 31.232 31.700 -0.657 0.000 0.788 761 K N -0.391 119.892 120.400 -0.195 0.000 2.218 761 K HA -0.129 4.194 4.320 0.005 0.000 0.205 761 K C 2.062 178.557 176.600 -0.176 0.000 1.046 761 K CA 1.104 57.306 56.287 -0.142 0.000 0.933 761 K CB -0.266 32.156 32.500 -0.130 0.000 0.728 761 K HN 0.139 nan 8.250 nan 0.000 0.454 762 R N -0.395 119.922 120.500 -0.306 0.000 2.280 762 R HA -0.078 4.265 4.340 0.005 0.000 0.207 762 R C 0.601 176.477 176.300 -0.707 0.000 1.043 762 R CA 0.865 56.648 56.100 -0.528 0.000 1.006 762 R CB 0.108 29.970 30.300 -0.729 0.000 0.885 762 R HN 0.276 nan 8.270 nan 0.000 0.467 763 Y N -1.189 119.114 120.300 0.005 0.000 2.681 763 Y HA 0.235 4.788 4.550 0.005 0.000 0.267 763 Y C 2.072 177.982 175.900 0.017 0.000 1.166 763 Y CA -0.271 57.842 58.100 0.021 0.000 1.209 763 Y CB -0.215 38.280 38.460 0.057 0.000 1.161 763 Y HN -0.016 nan 8.280 nan 0.000 0.534 764 R N 1.183 121.714 120.500 0.052 0.000 2.152 764 R HA 0.303 4.646 4.340 0.005 0.000 0.232 764 R C 1.140 177.463 176.300 0.039 0.000 1.117 764 R CA 1.210 57.334 56.100 0.040 0.000 0.981 764 R CB -0.940 29.363 30.300 0.005 0.000 0.870 764 R HN 0.308 nan 8.270 nan 0.000 0.451 765 A N 0.012 122.854 122.820 0.038 0.000 2.306 765 A HA 0.526 4.849 4.320 0.005 0.000 0.330 765 A C 0.919 178.543 177.584 0.067 0.000 1.146 765 A CA 0.083 52.144 52.037 0.039 0.000 0.827 765 A CB 1.288 20.299 19.000 0.019 0.000 1.178 765 A HN 0.359 nan 8.150 nan 0.000 0.490 766 E N 0.844 121.086 120.200 0.069 0.000 2.153 766 E HA -0.122 4.232 4.350 0.005 0.000 0.194 766 E C 1.847 178.493 176.600 0.078 0.000 0.988 766 E CA 2.432 58.892 56.400 0.099 0.000 0.811 766 E CB -0.102 29.659 29.700 0.102 0.000 0.746 766 E HN 0.828 nan 8.360 nan 0.000 0.466 767 E N 0.690 120.923 120.200 0.055 0.000 2.047 767 E HA -0.193 4.161 4.350 0.005 0.000 0.191 767 E C 1.897 178.523 176.600 0.043 0.000 0.987 767 E CA 1.601 58.025 56.400 0.040 0.000 0.799 767 E CB -1.122 28.596 29.700 0.030 0.000 0.752 767 E HN 0.354 nan 8.360 nan 0.000 0.449 768 N N 0.348 119.086 118.700 0.063 0.000 2.188 768 N HA 0.058 4.801 4.740 0.005 0.000 0.184 768 N C 1.981 177.617 175.510 0.210 0.000 1.018 768 N CA 1.607 54.727 53.050 0.117 0.000 0.858 768 N CB -0.360 38.162 38.487 0.059 0.000 0.989 768 N HN 0.503 nan 8.380 nan 0.000 0.426 769 A N 1.138 124.048 122.820 0.149 0.000 1.898 769 A HA -0.091 4.233 4.320 0.005 0.000 0.216 769 A C 2.513 179.982 177.584 -0.192 0.000 1.181 769 A CA 2.245 54.298 52.037 0.027 0.000 0.620 769 A CB -0.948 18.097 19.000 0.075 0.000 0.819 769 A HN 0.358 nan 8.150 nan 0.000 0.442 770 R N 0.174 120.563 120.500 -0.184 0.000 2.083 770 R HA -0.129 4.214 4.340 0.005 0.000 0.237 770 R C 2.355 178.568 176.300 -0.145 0.000 1.137 770 R CA 2.086 58.035 56.100 -0.252 0.000 0.951 770 R CB -1.186 29.061 30.300 -0.089 0.000 0.851 770 R HN 0.740 nan 8.270 nan 0.000 0.434 771 R N -0.297 120.170 120.500 -0.056 0.000 2.073 771 R HA -0.023 4.320 4.340 0.005 0.000 0.234 771 R C 1.278 177.554 176.300 -0.041 0.000 1.134 771 R CA 1.210 57.297 56.100 -0.021 0.000 0.952 771 R CB -0.745 29.569 30.300 0.024 0.000 0.850 771 R HN 0.404 nan 8.270 nan 0.000 0.433 775 Q N 0.678 120.465 119.800 -0.022 0.000 2.050 775 Q HA 0.024 4.368 4.340 0.005 0.000 0.202 775 Q C 2.391 178.396 176.000 0.008 0.000 0.980 775 Q CA 1.923 57.723 55.803 -0.005 0.000 0.840 775 Q CB -0.276 28.458 28.738 -0.007 0.000 0.898 775 Q HN 0.480 nan 8.270 nan 0.000 0.424 776 A N 0.203 123.012 122.820 -0.018 0.000 1.940 776 A HA -0.211 4.113 4.320 0.005 0.000 0.219 776 A C 2.196 179.846 177.584 0.110 0.000 1.176 776 A CA 1.443 53.497 52.037 0.029 0.000 0.631 776 A CB -0.805 18.170 19.000 -0.041 0.000 0.814 776 A HN 0.520 nan 8.150 nan 0.000 0.446 777 C N -0.323 119.002 119.300 0.041 0.000 2.495 777 C HA 0.050 4.513 4.460 0.005 0.000 0.275 777 C C 2.272 177.307 174.990 0.075 0.000 1.392 777 C CA 0.571 59.611 59.018 0.036 0.000 1.766 777 C CB -1.256 26.480 27.740 -0.007 0.000 1.933 777 C HN 0.617 nan 8.230 nan 0.000 0.519 778 N N 1.013 119.753 118.700 0.066 0.000 2.416 778 N HA 0.140 4.884 4.740 0.005 0.000 0.177 778 N C 0.454 176.011 175.510 0.078 0.000 1.036 778 N CA 0.499 53.584 53.050 0.059 0.000 0.901 778 N CB -0.092 38.416 38.487 0.035 0.000 0.976 778 N HN 0.478 nan 8.380 nan 0.000 0.444 779 I N 2.058 122.693 120.570 0.108 0.000 2.471 779 I HA -0.013 4.160 4.170 0.005 0.000 0.286 779 I C 0.151 176.324 176.117 0.094 0.000 1.079 779 I CA -0.143 61.205 61.300 0.081 0.000 1.398 779 I CB 0.572 38.607 38.000 0.058 0.000 1.403 779 I HN -0.296 nan 8.210 nan 0.000 0.530 780 K N 6.491 126.906 120.400 0.025 0.000 2.211 780 K HA 0.390 4.714 4.320 0.005 0.000 0.275 780 K C -0.761 175.789 176.600 -0.084 0.000 1.024 780 K CA -0.505 55.795 56.287 0.023 0.000 0.887 780 K CB 1.766 34.283 32.500 0.028 0.000 1.084 780 K HN 0.265 nan 8.250 nan 0.000 0.463 781 V N 5.495 125.330 119.914 -0.130 0.000 2.266 781 V HA 0.181 4.304 4.120 0.005 0.000 0.266 781 V C -2.233 173.845 176.094 -0.027 0.000 1.036 781 V CA -1.822 60.385 62.300 -0.154 0.000 0.828 781 V CB 0.702 32.334 31.823 -0.318 0.000 1.081 781 V HN 0.549 nan 8.190 nan 0.000 0.449 782 P HA 0.141 nan 4.420 nan 0.000 0.267 782 P C 1.450 178.724 177.300 -0.043 0.000 1.209 782 P CA 0.123 63.211 63.100 -0.020 0.000 0.763 782 P CB 0.866 32.543 31.700 -0.038 0.000 0.816 783 T N 0.425 114.974 114.554 -0.007 0.000 2.721 783 T HA -0.303 4.050 4.350 0.005 0.000 0.268 783 T C 1.883 176.547 174.700 -0.060 0.000 1.038 783 T CA 2.031 64.124 62.100 -0.011 0.000 1.145 783 T CB -1.155 67.721 68.868 0.014 0.000 0.858 783 T HN 0.409 nan 8.240 nan 0.000 0.459 784 K N 1.982 122.340 120.400 -0.069 0.000 2.020 784 K HA -0.139 4.184 4.320 0.005 0.000 0.212 784 K C 2.377 178.863 176.600 -0.189 0.000 1.050 784 K CA 1.990 58.217 56.287 -0.099 0.000 0.929 784 K CB -1.124 31.328 32.500 -0.080 0.000 0.714 784 K HN 0.693 nan 8.250 nan 0.000 0.443 785 K N -0.074 120.180 120.400 -0.243 0.000 2.097 785 K HA 0.065 4.388 4.320 0.005 0.000 0.206 785 K C 2.343 178.523 176.600 -0.700 0.000 1.049 785 K CA 1.311 57.302 56.287 -0.493 0.000 0.933 785 K CB -0.319 31.962 32.500 -0.366 0.000 0.717 785 K HN 0.324 nan 8.250 nan 0.000 0.442 786 L N 1.358 122.377 121.223 -0.340 0.000 2.046 786 L HA -0.255 4.088 4.340 0.005 0.000 0.208 786 L C 2.981 179.774 176.870 -0.130 0.000 1.077 786 L CA 1.846 56.566 54.840 -0.200 0.000 0.747 786 L CB -0.906 41.084 42.059 -0.115 0.000 0.896 786 L HN 0.252 nan 8.230 nan 0.000 0.432 787 K N 1.010 121.335 120.400 -0.125 0.000 1.991 787 K HA -0.281 4.042 4.320 0.005 0.000 0.212 787 K C 2.081 178.637 176.600 -0.075 0.000 1.049 787 K CA 2.133 58.380 56.287 -0.067 0.000 0.932 787 K CB -0.937 31.526 32.500 -0.061 0.000 0.717 787 K HN 0.363 nan 8.250 nan 0.000 0.441 788 K N -0.942 119.348 120.400 -0.184 0.000 2.015 788 K HA -0.235 4.089 4.320 0.005 0.000 0.216 788 K C 2.190 178.797 176.600 0.012 0.000 1.052 788 K CA 2.372 58.567 56.287 -0.153 0.000 0.937 788 K CB -0.480 31.833 32.500 -0.312 0.000 0.719 788 K HN 0.525 nan 8.250 nan 0.000 0.446 789 Y N 1.146 121.498 120.300 0.087 0.000 2.224 789 Y HA -0.109 4.444 4.550 0.004 0.000 0.289 789 Y C 2.424 178.482 175.900 0.264 0.000 1.146 789 Y CA 1.218 59.443 58.100 0.207 0.000 1.182 789 Y CB -0.810 37.716 38.460 0.110 0.000 0.983 789 Y HN 0.340 nan 8.280 nan 0.000 0.524 790 E N 0.986 121.350 120.200 0.273 0.000 2.085 790 E HA -0.273 4.080 4.350 0.005 0.000 0.194 790 E C 2.505 179.218 176.600 0.189 0.000 0.994 790 E CA 2.090 58.615 56.400 0.209 0.000 0.801 790 E CB 0.066 29.836 29.700 0.116 0.000 0.743 790 E HN 0.504 nan 8.360 nan 0.000 0.453 791 K N 1.210 121.688 120.400 0.130 0.000 2.025 791 K HA -0.178 4.145 4.320 0.005 0.000 0.207 791 K C 1.826 178.475 176.600 0.081 0.000 1.049 791 K CA 1.603 57.940 56.287 0.084 0.000 0.933 791 K CB -0.947 31.584 32.500 0.051 0.000 0.714 791 K HN 0.279 nan 8.250 nan 0.000 0.438 792 E N -1.112 119.169 120.200 0.135 0.000 2.086 792 E HA -0.246 4.108 4.350 0.005 0.000 0.200 792 E C 2.047 178.619 176.600 -0.046 0.000 1.012 792 E CA 1.893 58.360 56.400 0.111 0.000 0.812 792 E CB -0.342 29.541 29.700 0.305 0.000 0.743 792 E HN 0.704 nan 8.360 nan 0.000 0.453 793 Y N 0.967 121.147 120.300 -0.201 0.000 2.200 793 Y HA -0.288 4.265 4.550 0.005 0.000 0.290 793 Y C 2.683 178.480 175.900 -0.172 0.000 1.137 793 Y CA 2.524 60.401 58.100 -0.373 0.000 1.163 793 Y CB -0.698 37.589 38.460 -0.288 0.000 0.988 793 Y HN 0.069 nan 8.280 nan 0.000 0.518 794 Q N 0.456 120.229 119.800 -0.044 0.000 2.096 794 Q HA -0.060 4.284 4.340 0.005 0.000 0.204 794 Q C 1.505 177.411 176.000 -0.157 0.000 0.982 794 Q CA 1.821 57.578 55.803 -0.077 0.000 0.850 794 Q CB -1.790 26.966 28.738 0.030 0.000 0.901 794 Q HN 0.570 nan 8.270 nan 0.000 0.422 797 R N 0.000 120.305 120.500 -0.325 0.000 2.786 797 R HA 0.000 4.343 4.340 0.005 0.000 0.208 797 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 797 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 797 R HN 0.000 nan 8.270 nan 0.000 0.535