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 2ozu_1_A DATA FIRST_RESID 507 DATA SEQUENCE RCPSVIEFGK YEIHTWYSSP YPQEYSRLPK LYLCEFCLKY MKSRTILQQH DATA SEQUENCE MKKCGWFHPP ANEIYRKNNI SVFEVDGNVS TIYCQNLCLL AKLFLDHXTL DATA SEQUENCE YYDVEPFLFY VLTQNDVKGC HLVGYFSKEK HCQQKYNVSC IMILPQYQRK DATA SEQUENCE GYGRFLIDFS YLLSKREGQA GSPEKPLSDL GRLSYMAYWK SVILECLYHQ DATA SEQUENCE XXXXXSIKKL SKLTGICPQD ITSTLHHLRM LXXXXXXXXX IRREKLIQDH DATA SEQUENCE MAKLQLXXRP VDVDPECLRW 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 507 R HA 0.000 nan 4.340 nan 0.000 0.208 507 R C 0.000 176.294 176.300 -0.010 0.000 0.893 507 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 507 R CB 0.000 30.304 30.300 0.007 0.000 0.687 508 C N 3.661 122.956 119.300 -0.008 0.000 2.455 508 C HA 0.608 5.072 4.460 0.006 0.000 0.321 508 C C -2.456 172.520 174.990 -0.023 0.000 1.102 508 C CA -1.689 57.320 59.018 -0.016 0.000 1.413 508 C CB 1.763 29.504 27.740 0.003 0.000 1.952 508 C HN 0.330 nan 8.230 nan 0.000 0.428 509 P HA 0.286 nan 4.420 nan 0.000 0.279 509 P C 0.329 177.572 177.300 -0.095 0.000 1.282 509 P CA 0.071 63.109 63.100 -0.103 0.000 0.788 509 P CB 1.153 32.743 31.700 -0.184 0.000 1.139 510 S N -1.646 114.001 115.700 -0.088 0.000 2.564 510 S HA 0.226 4.700 4.470 0.006 0.000 0.231 510 S C 0.316 174.870 174.600 -0.076 0.000 1.067 510 S CA -0.033 58.138 58.200 -0.049 0.000 0.908 510 S CB 0.166 63.356 63.200 -0.016 0.000 0.809 510 S HN 0.296 nan 8.310 nan 0.000 0.491 511 V N 2.975 122.795 119.914 -0.157 0.000 2.925 511 V HA 0.609 4.733 4.120 0.006 0.000 0.311 511 V C -0.751 175.191 176.094 -0.254 0.000 1.104 511 V CA -1.078 61.062 62.300 -0.266 0.000 0.954 511 V CB 1.779 33.386 31.823 -0.360 0.000 1.022 511 V HN 0.390 nan 8.190 nan 0.000 0.427 512 I N -0.477 119.955 120.570 -0.230 0.000 2.740 512 I HA 0.799 4.973 4.170 0.006 0.000 0.303 512 I C -0.506 175.499 176.117 -0.187 0.000 1.044 512 I CA -0.663 60.508 61.300 -0.216 0.000 1.064 512 I CB 2.258 40.186 38.000 -0.120 0.000 1.249 512 I HN 0.778 nan 8.210 nan 0.000 0.433 513 E N 4.204 124.257 120.200 -0.246 0.000 2.156 513 E HA 0.399 4.753 4.350 0.006 0.000 0.279 513 E C -2.014 174.632 176.600 0.077 0.000 0.965 513 E CA -0.622 55.705 56.400 -0.122 0.000 0.789 513 E CB 1.396 30.954 29.700 -0.238 0.000 1.098 513 E HN 0.633 nan 8.360 nan 0.000 0.397 514 F N 5.817 125.751 119.950 -0.028 0.000 2.810 514 F HA 0.430 4.960 4.527 0.006 0.000 0.373 514 F C 0.402 176.222 175.800 0.034 0.000 1.174 514 F CA 0.555 58.560 58.000 0.007 0.000 1.141 514 F CB 0.739 39.754 39.000 0.025 0.000 1.420 514 F HN 0.794 nan 8.300 nan 0.000 0.518 515 G N 5.449 114.060 108.800 -0.316 0.000 2.556 515 G HA2 -0.421 3.542 3.960 0.006 0.000 0.283 515 G HA3 -0.421 3.542 3.960 0.006 0.000 0.283 515 G C 0.979 175.759 174.900 -0.199 0.000 1.177 515 G CA 0.451 45.384 45.100 -0.279 0.000 0.978 515 G HN 0.924 nan 8.290 nan 0.000 0.554 516 K N 0.181 120.366 120.400 -0.358 0.000 2.525 516 K HA 0.181 4.505 4.320 0.006 0.000 0.192 516 K C 0.081 176.418 176.600 -0.437 0.000 1.029 516 K CA 0.656 56.684 56.287 -0.432 0.000 1.029 516 K CB 0.032 32.206 32.500 -0.542 0.000 0.814 516 K HN 0.473 nan 8.250 nan 0.000 0.503 517 Y N 2.025 122.310 120.300 -0.026 0.000 2.342 517 Y HA 0.238 4.792 4.550 0.006 0.000 0.334 517 Y C -0.187 175.705 175.900 -0.013 0.000 1.067 517 Y CA -1.435 56.654 58.100 -0.019 0.000 1.128 517 Y CB 1.369 39.817 38.460 -0.020 0.000 1.200 517 Y HN 0.063 nan 8.280 nan 0.000 0.464 518 E N 4.028 124.311 120.200 0.139 0.000 2.146 518 E HA 0.503 4.857 4.350 0.006 0.000 0.282 518 E C -1.449 175.165 176.600 0.023 0.000 0.989 518 E CA -0.351 56.063 56.400 0.024 0.000 0.799 518 E CB 0.521 30.221 29.700 -0.000 0.000 1.088 518 E HN 0.639 nan 8.360 nan 0.000 0.397 519 I N 4.809 125.348 120.570 -0.051 0.000 2.418 519 I HA 0.214 4.387 4.170 0.006 0.000 0.287 519 I C -0.087 175.982 176.117 -0.080 0.000 1.008 519 I CA -0.861 60.434 61.300 -0.008 0.000 1.104 519 I CB 1.333 39.339 38.000 0.010 0.000 1.264 519 I HN 0.484 nan 8.210 nan 0.000 0.438 520 H N 4.624 123.758 119.070 0.107 0.000 2.767 520 H HA 0.190 4.749 4.556 0.005 0.000 0.316 520 H C 0.273 175.740 175.328 0.232 0.000 1.059 520 H CA -0.092 56.034 56.048 0.130 0.000 1.461 520 H CB 1.211 31.047 29.762 0.123 0.000 1.475 520 H HN 0.591 nan 8.280 nan 0.000 0.531 521 T N -0.447 114.205 114.554 0.164 0.000 2.874 521 T HA 0.056 4.409 4.350 0.006 0.000 0.281 521 T C 0.746 175.572 174.700 0.209 0.000 0.994 521 T CA -0.750 61.329 62.100 -0.036 0.000 1.015 521 T CB 1.115 69.841 68.868 -0.236 0.000 1.028 521 T HN 0.562 nan 8.240 nan 0.000 0.523 522 W N -0.645 120.506 121.300 -0.248 0.000 2.871 522 W HA 0.397 5.060 4.660 0.004 0.000 0.267 522 W C -0.350 175.727 176.519 -0.738 0.000 1.180 522 W CA -0.593 56.513 57.345 -0.398 0.000 1.463 522 W CB -0.532 28.741 29.460 -0.312 0.000 0.966 522 W HN 0.640 nan 8.180 nan 0.000 0.605 523 Y N -0.550 119.792 120.300 0.069 0.000 2.581 523 Y HA 0.441 4.994 4.550 0.004 0.000 0.345 523 Y C 0.680 176.538 175.900 -0.070 0.000 1.036 523 Y CA -1.659 56.447 58.100 0.010 0.000 1.042 523 Y CB 0.913 39.386 38.460 0.022 0.000 1.289 523 Y HN -0.496 nan 8.280 nan 0.000 0.471 524 S N 0.796 116.576 115.700 0.134 0.000 2.573 524 S HA 0.317 4.791 4.470 0.006 0.000 0.277 524 S C -0.233 174.374 174.600 0.013 0.000 1.346 524 S CA -0.112 58.118 58.200 0.050 0.000 1.034 524 S CB 0.571 63.802 63.200 0.051 0.000 0.879 524 S HN 0.513 nan 8.310 nan 0.000 0.528 525 S N 1.899 117.594 115.700 -0.008 0.000 2.547 525 S HA 0.519 4.993 4.470 0.006 0.000 0.281 525 S C -2.773 171.768 174.600 -0.098 0.000 1.118 525 S CA -1.579 56.567 58.200 -0.089 0.000 0.947 525 S CB 1.452 64.573 63.200 -0.132 0.000 1.053 525 S HN 0.453 nan 8.310 nan 0.000 0.482 526 P HA 0.156 nan 4.420 nan 0.000 0.225 526 P C -0.869 176.248 177.300 -0.305 0.000 1.768 526 P CA -0.206 62.808 63.100 -0.143 0.000 0.943 526 P CB -0.943 30.725 31.700 -0.053 0.000 1.936 527 Y N 1.581 121.681 120.300 -0.332 0.000 2.717 527 Y HA 0.039 4.592 4.550 0.004 0.000 0.330 527 Y C -1.237 174.570 175.900 -0.155 0.000 1.217 527 Y CA -1.519 56.308 58.100 -0.454 0.000 1.506 527 Y CB -0.808 37.353 38.460 -0.497 0.000 1.268 527 Y HN 0.212 nan 8.280 nan 0.000 0.561 528 P HA -0.116 nan 4.420 nan 0.000 0.261 528 P C -0.745 176.733 177.300 0.297 0.000 1.173 528 P CA 0.366 63.605 63.100 0.233 0.000 0.760 528 P CB 0.367 32.260 31.700 0.322 0.000 0.783 529 Q N 3.356 123.271 119.800 0.192 0.000 2.348 529 Q HA -0.176 4.168 4.340 0.006 0.000 0.331 529 Q C 1.159 177.206 176.000 0.079 0.000 1.099 529 Q CA 1.411 57.288 55.803 0.124 0.000 1.021 529 Q CB 0.004 28.794 28.738 0.086 0.000 1.166 529 Q HN 0.710 nan 8.270 nan 0.000 0.393 530 E N 0.346 120.548 120.200 0.003 0.000 4.198 530 E HA -0.285 4.069 4.350 0.006 0.000 0.408 530 E C -0.490 175.956 176.600 -0.257 0.000 0.536 530 E CA 1.230 57.546 56.400 -0.139 0.000 1.476 530 E CB -1.510 28.063 29.700 -0.211 0.000 1.926 530 E HN 0.717 nan 8.360 nan 0.000 0.365 531 Y N 0.754 121.079 120.300 0.043 0.000 2.481 531 Y HA 0.399 4.953 4.550 0.006 0.000 0.258 531 Y C 2.489 178.366 175.900 -0.039 0.000 1.103 531 Y CA 0.802 58.902 58.100 0.000 0.000 1.287 531 Y CB 0.679 39.157 38.460 0.030 0.000 1.108 531 Y HN 0.074 nan 8.280 nan 0.000 0.529 532 S N -0.072 115.707 115.700 0.132 0.000 2.561 532 S HA 0.011 4.485 4.470 0.006 0.000 0.225 532 S C 1.362 175.982 174.600 0.033 0.000 0.977 532 S CA 0.626 58.874 58.200 0.079 0.000 0.926 532 S CB -0.131 63.115 63.200 0.078 0.000 0.769 532 S HN 0.345 nan 8.310 nan 0.000 0.533 533 R N 0.386 120.895 120.500 0.015 0.000 2.629 533 R HA 0.337 4.681 4.340 0.006 0.000 0.386 533 R C -0.942 175.348 176.300 -0.016 0.000 1.071 533 R CA -0.122 55.976 56.100 -0.003 0.000 1.104 533 R CB 0.659 30.954 30.300 -0.008 0.000 1.370 533 R HN 0.116 nan 8.270 nan 0.000 0.574 534 L N 1.913 123.125 121.223 -0.017 0.000 2.333 534 L HA 0.441 4.785 4.340 0.006 0.000 0.280 534 L C -1.777 175.073 176.870 -0.033 0.000 1.004 534 L CA -2.466 52.361 54.840 -0.021 0.000 0.820 534 L CB 1.961 44.015 42.059 -0.009 0.000 1.247 534 L HN -0.038 nan 8.230 nan 0.000 0.416 535 P HA -0.078 nan 4.420 nan 0.000 0.219 535 P C -0.077 177.179 177.300 -0.074 0.000 1.150 535 P CA 0.891 63.968 63.100 -0.039 0.000 0.814 535 P CB 0.700 32.387 31.700 -0.021 0.000 0.787 536 K N -0.176 120.180 120.400 -0.073 0.000 2.378 536 K HA 0.525 4.849 4.320 0.006 0.000 0.252 536 K C -1.069 175.447 176.600 -0.139 0.000 0.931 536 K CA -0.697 55.499 56.287 -0.151 0.000 0.794 536 K CB 1.372 33.772 32.500 -0.167 0.000 1.181 536 K HN -0.105 nan 8.250 nan 0.000 0.425 537 L N 3.811 124.885 121.223 -0.248 0.000 2.333 537 L HA 0.499 4.842 4.340 0.006 0.000 0.269 537 L C -1.165 175.527 176.870 -0.298 0.000 1.010 537 L CA -1.136 53.605 54.840 -0.164 0.000 0.818 537 L CB 1.553 43.450 42.059 -0.270 0.000 1.306 537 L HN 0.652 nan 8.230 nan 0.000 0.430 538 Y N 2.392 122.672 120.300 -0.033 0.000 2.334 538 Y HA 0.472 5.025 4.550 0.006 0.000 0.336 538 Y C -0.518 175.365 175.900 -0.029 0.000 0.960 538 Y CA -0.760 57.327 58.100 -0.023 0.000 1.164 538 Y CB 1.563 40.010 38.460 -0.023 0.000 1.155 538 Y HN 0.243 nan 8.280 nan 0.000 0.478 539 L N 3.263 124.545 121.223 0.097 0.000 2.325 539 L HA 0.413 4.757 4.340 0.006 0.000 0.278 539 L C -0.138 176.716 176.870 -0.027 0.000 1.023 539 L CA -0.649 54.237 54.840 0.077 0.000 0.811 539 L CB 1.407 43.610 42.059 0.240 0.000 1.249 539 L HN 0.750 nan 8.230 nan 0.000 0.431 540 C N 2.691 121.937 119.300 -0.089 0.000 2.648 540 C HA 0.125 4.589 4.460 0.006 0.000 0.415 540 C C 1.773 176.605 174.990 -0.264 0.000 1.366 540 C CA -0.265 58.687 59.018 -0.110 0.000 1.756 540 C CB -0.590 27.139 27.740 -0.019 0.000 2.549 540 C HN 1.047 nan 8.230 nan 0.000 0.597 541 E N 3.200 123.038 120.200 -0.604 0.000 2.347 541 E HA -0.121 4.233 4.350 0.006 0.000 0.196 541 E C 0.685 176.892 176.600 -0.656 0.000 1.008 541 E CA 1.471 57.170 56.400 -1.168 0.000 0.852 541 E CB -0.135 28.724 29.700 -1.402 0.000 0.783 541 E HN 0.772 nan 8.360 nan 0.000 0.505 542 F N 0.537 120.492 119.950 0.009 0.000 2.500 542 F HA 0.145 4.677 4.527 0.007 0.000 0.285 542 F C 2.379 178.395 175.800 0.361 0.000 1.088 542 F CA 0.123 58.222 58.000 0.165 0.000 1.432 542 F CB -0.153 38.936 39.000 0.148 0.000 1.131 542 F HN 0.314 nan 8.300 nan 0.000 0.582 543 C N -1.147 118.364 119.300 0.352 0.000 2.912 543 C HA 0.488 4.951 4.460 0.006 0.000 0.274 543 C C 1.447 176.517 174.990 0.134 0.000 1.248 543 C CA -0.574 58.577 59.018 0.221 0.000 1.694 543 C CB -0.836 26.569 27.740 -0.559 0.000 2.024 543 C HN 0.523 nan 8.230 nan 0.000 0.605 544 L N -0.454 120.813 121.223 0.072 0.000 4.759 544 L HA -0.190 4.154 4.340 0.006 0.000 0.419 544 L C 0.606 177.477 176.870 0.002 0.000 1.093 544 L CA 0.962 55.830 54.840 0.046 0.000 1.037 544 L CB -2.223 39.782 42.059 -0.091 0.000 2.095 544 L HN 0.604 nan 8.230 nan 0.000 0.739 545 K N 1.793 122.113 120.400 -0.134 0.000 2.484 545 K HA 0.145 4.469 4.320 0.006 0.000 0.280 545 K C -0.064 176.396 176.600 -0.234 0.000 1.013 545 K CA -0.041 56.062 56.287 -0.307 0.000 1.029 545 K CB 0.389 32.579 32.500 -0.517 0.000 0.902 545 K HN 0.206 nan 8.250 nan 0.000 0.481 546 Y N 2.488 122.642 120.300 -0.244 0.000 2.323 546 Y HA 0.543 5.097 4.550 0.008 0.000 0.331 546 Y C -0.248 175.475 175.900 -0.296 0.000 1.092 546 Y CA -1.114 56.816 58.100 -0.283 0.000 1.150 546 Y CB 0.879 39.104 38.460 -0.392 0.000 1.200 546 Y HN 0.343 nan 8.280 nan 0.000 0.472 547 M N 3.075 122.685 119.600 0.016 0.000 2.593 547 M HA 0.333 4.817 4.480 0.006 0.000 0.290 547 M C 0.269 176.746 176.300 0.295 0.000 1.244 547 M CA -0.890 54.485 55.300 0.125 0.000 0.857 547 M CB 2.961 35.559 32.600 -0.003 0.000 1.738 547 M HN 0.766 nan 8.290 nan 0.000 0.461 548 K N -0.665 119.897 120.400 0.270 0.000 2.367 548 K HA 0.254 4.578 4.320 0.006 0.000 0.194 548 K C -0.079 176.582 176.600 0.101 0.000 1.027 548 K CA 0.187 56.605 56.287 0.218 0.000 1.075 548 K CB 0.309 32.858 32.500 0.083 0.000 0.845 548 K HN 0.605 nan 8.250 nan 0.000 0.529 549 S N -0.544 115.069 115.700 -0.145 0.000 2.596 549 S HA 0.365 4.838 4.470 0.006 0.000 0.270 549 S C 0.199 174.192 174.600 -1.012 0.000 1.155 549 S CA -1.025 56.834 58.200 -0.568 0.000 0.827 549 S CB 2.134 65.172 63.200 -0.269 0.000 1.130 549 S HN 0.069 nan 8.310 nan 0.000 0.467 550 R N 0.760 120.555 120.500 -1.175 0.000 2.081 550 R HA -0.018 4.325 4.340 0.006 0.000 0.235 550 R C 2.340 178.449 176.300 -0.319 0.000 1.131 550 R CA 2.618 58.285 56.100 -0.722 0.000 0.960 550 R CB -1.271 28.809 30.300 -0.366 0.000 0.856 550 R HN 0.854 nan 8.270 nan 0.000 0.436 551 T N -0.513 113.895 114.554 -0.243 0.000 2.788 551 T HA -0.046 4.308 4.350 0.006 0.000 0.268 551 T C 1.806 176.442 174.700 -0.108 0.000 1.044 551 T CA 1.570 63.590 62.100 -0.135 0.000 1.139 551 T CB -0.181 68.626 68.868 -0.101 0.000 0.867 551 T HN 0.276 nan 8.240 nan 0.000 0.454 552 I N 0.631 121.122 120.570 -0.131 0.000 2.252 552 I HA -0.062 4.112 4.170 0.006 0.000 0.245 552 I C 2.374 178.465 176.117 -0.043 0.000 1.102 552 I CA 0.806 62.060 61.300 -0.076 0.000 1.385 552 I CB -0.447 37.511 38.000 -0.068 0.000 1.064 552 I HN 0.279 nan 8.210 nan 0.000 0.414 553 L N 0.802 121.977 121.223 -0.079 0.000 2.042 553 L HA -0.255 4.089 4.340 0.006 0.000 0.210 553 L C 2.475 179.364 176.870 0.032 0.000 1.076 553 L CA 1.922 56.758 54.840 -0.007 0.000 0.749 553 L CB -0.693 41.364 42.059 -0.003 0.000 0.893 553 L HN 0.234 nan 8.230 nan 0.000 0.432 554 Q N -1.128 118.661 119.800 -0.019 0.000 2.079 554 Q HA -0.238 4.106 4.340 0.006 0.000 0.200 554 Q C 2.273 178.270 176.000 -0.004 0.000 0.974 554 Q CA 1.850 57.647 55.803 -0.010 0.000 0.840 554 Q CB -0.155 28.564 28.738 -0.032 0.000 0.898 554 Q HN 0.644 nan 8.270 nan 0.000 0.430 555 Q N -0.691 119.105 119.800 -0.007 0.000 2.124 555 Q HA -0.235 4.109 4.340 0.006 0.000 0.202 555 Q C 1.857 177.859 176.000 0.004 0.000 0.977 555 Q CA 1.617 57.416 55.803 -0.007 0.000 0.850 555 Q CB -0.136 28.596 28.738 -0.010 0.000 0.901 555 Q HN 0.467 nan 8.270 nan 0.000 0.429 556 H N -0.173 118.863 119.070 -0.056 0.000 2.326 556 H HA -0.066 4.494 4.556 0.007 0.000 0.301 556 H C 1.709 177.006 175.328 -0.052 0.000 1.081 556 H CA 1.500 57.509 56.048 -0.065 0.000 1.334 556 H CB 0.135 29.848 29.762 -0.081 0.000 1.385 556 H HN 0.090 nan 8.280 nan 0.000 0.504 557 M N 0.416 119.990 119.600 -0.044 0.000 2.267 557 M HA -0.119 4.365 4.480 0.006 0.000 0.263 557 M C 2.046 178.285 176.300 -0.102 0.000 1.063 557 M CA 1.309 56.573 55.300 -0.060 0.000 1.090 557 M CB -0.642 31.981 32.600 0.038 0.000 1.392 557 M HN 0.177 nan 8.290 nan 0.000 0.422 558 K N 0.753 121.095 120.400 -0.096 0.000 2.217 558 K HA -0.072 4.252 4.320 0.006 0.000 0.202 558 K C 1.827 178.359 176.600 -0.113 0.000 1.051 558 K CA 0.905 57.143 56.287 -0.081 0.000 0.952 558 K CB 0.206 32.674 32.500 -0.054 0.000 0.736 558 K HN 0.431 nan 8.250 nan 0.000 0.453 559 K N -1.637 118.649 120.400 -0.189 0.000 2.370 559 K HA 0.155 4.479 4.320 0.006 0.000 0.194 559 K C 0.322 176.767 176.600 -0.259 0.000 1.070 559 K CA -0.130 56.044 56.287 -0.188 0.000 0.998 559 K CB -0.163 32.250 32.500 -0.144 0.000 0.911 559 K HN -0.023 nan 8.250 nan 0.000 0.533 560 C N 2.673 121.696 119.300 -0.461 0.000 2.648 560 C HA 0.345 4.808 4.460 0.006 0.000 0.415 560 C C 1.616 176.506 174.990 -0.166 0.000 1.366 560 C CA 0.056 58.811 59.018 -0.438 0.000 1.756 560 C CB -0.358 27.002 27.740 -0.632 0.000 2.549 560 C HN 0.679 nan 8.230 nan 0.000 0.597 561 G N 4.697 113.471 108.800 -0.044 0.000 3.159 561 G HA2 0.152 4.115 3.960 0.006 0.000 0.232 561 G HA3 0.152 4.115 3.960 0.006 0.000 0.232 561 G C 0.053 175.074 174.900 0.202 0.000 1.116 561 G CA -0.178 44.975 45.100 0.089 0.000 0.767 561 G HN 0.781 nan 8.290 nan 0.000 0.547 562 W N 1.152 122.356 121.300 -0.160 0.000 2.238 562 W HA 0.488 5.152 4.660 0.007 0.000 0.321 562 W C 0.610 176.831 176.519 -0.495 0.000 1.293 562 W CA -1.419 55.728 57.345 -0.330 0.000 1.204 562 W CB -0.080 29.238 29.460 -0.236 0.000 1.167 562 W HN 0.183 nan 8.180 nan 0.000 0.553 563 F N 0.157 119.751 119.950 -0.594 0.000 2.772 563 F HA 0.352 4.882 4.527 0.006 0.000 0.316 563 F C -0.419 175.026 175.800 -0.590 0.000 1.114 563 F CA -0.552 56.820 58.000 -1.048 0.000 1.191 563 F CB -0.624 37.990 39.000 -0.643 0.000 1.065 563 F HN 0.346 nan 8.300 nan 0.000 0.534 564 H N -3.214 115.529 119.070 -0.544 0.000 2.935 564 H HA 0.615 5.175 4.556 0.006 0.000 0.297 564 H C -3.534 171.410 175.328 -0.641 0.000 1.423 564 H CA -2.404 53.315 56.048 -0.548 0.000 1.161 564 H CB 0.119 29.419 29.762 -0.769 0.000 1.841 564 H HN -0.265 nan 8.280 nan 0.000 0.506 565 P HA 0.084 nan 4.420 nan 0.000 0.266 565 P C -2.358 174.470 177.300 -0.787 0.000 1.195 565 P CA -0.977 61.644 63.100 -0.799 0.000 0.768 565 P CB 0.122 31.381 31.700 -0.734 0.000 0.838 566 P HA 0.248 nan 4.420 nan 0.000 0.237 566 P C -0.912 176.124 177.300 -0.440 0.000 1.788 566 P CA 0.464 63.028 63.100 -0.893 0.000 1.061 566 P CB -0.268 30.734 31.700 -1.162 0.000 1.967 567 A N 2.511 125.213 122.820 -0.196 0.000 2.566 567 A HA 0.423 4.746 4.320 0.006 0.000 0.290 567 A C -0.879 176.779 177.584 0.124 0.000 1.071 567 A CA -0.845 51.179 52.037 -0.021 0.000 0.658 567 A CB 0.642 19.648 19.000 0.011 0.000 1.285 567 A HN 0.214 nan 8.150 nan 0.000 0.427 568 N N 1.549 120.299 118.700 0.084 0.000 2.492 568 N HA 0.135 4.879 4.740 0.006 0.000 0.262 568 N C -0.363 175.142 175.510 -0.007 0.000 1.202 568 N CA 0.168 53.248 53.050 0.050 0.000 0.926 568 N CB 1.055 39.573 38.487 0.051 0.000 1.078 568 N HN 0.742 nan 8.380 nan 0.000 0.454 569 E N 2.025 122.089 120.200 -0.226 0.000 2.217 569 E HA 0.076 4.429 4.350 0.006 0.000 0.279 569 E C 0.868 177.352 176.600 -0.193 0.000 1.068 569 E CA -0.252 55.803 56.400 -0.576 0.000 0.882 569 E CB 0.299 29.573 29.700 -0.710 0.000 1.039 569 E HN 0.610 nan 8.360 nan 0.000 0.418 570 I N 2.374 122.910 120.570 -0.057 0.000 3.968 570 I HA 0.300 4.474 4.170 0.006 0.000 0.328 570 I C -0.396 175.880 176.117 0.265 0.000 1.290 570 I CA -0.361 61.043 61.300 0.173 0.000 1.163 570 I CB 0.354 38.555 38.000 0.334 0.000 1.024 570 I HN 0.331 nan 8.210 nan 0.000 0.413 571 Y N 1.656 121.957 120.300 0.001 0.000 2.479 571 Y HA 0.667 5.221 4.550 0.006 0.000 0.338 571 Y C -1.067 174.812 175.900 -0.036 0.000 1.055 571 Y CA -1.112 57.029 58.100 0.067 0.000 1.023 571 Y CB 1.386 39.959 38.460 0.187 0.000 1.287 571 Y HN 0.098 nan 8.280 nan 0.000 0.447 572 R N 5.226 125.411 120.500 -0.526 0.000 2.515 572 R HA 0.494 4.838 4.340 0.006 0.000 0.278 572 R C -2.240 173.787 176.300 -0.455 0.000 1.107 572 R CA -0.829 55.056 56.100 -0.359 0.000 0.945 572 R CB 1.415 31.599 30.300 -0.194 0.000 1.219 572 R HN 0.724 nan 8.270 nan 0.000 0.434 573 K N 4.509 124.764 120.400 -0.241 0.000 2.601 573 K HA 0.302 4.626 4.320 0.006 0.000 0.249 573 K C -0.493 176.114 176.600 0.012 0.000 0.966 573 K CA -0.555 55.669 56.287 -0.105 0.000 0.827 573 K CB 0.689 33.171 32.500 -0.031 0.000 1.178 573 K HN 0.845 nan 8.250 nan 0.000 0.437 574 N N 1.809 120.513 118.700 0.006 0.000 1.293 574 N HA -0.315 4.429 4.740 0.006 0.000 0.140 574 N C 0.084 175.617 175.510 0.038 0.000 0.753 574 N CA 2.003 55.071 53.050 0.030 0.000 0.979 574 N CB -1.090 37.426 38.487 0.048 0.000 1.228 574 N HN 0.926 nan 8.380 nan 0.000 0.509 575 N N 2.123 120.857 118.700 0.058 0.000 2.276 575 N HA 0.135 4.879 4.740 0.006 0.000 0.212 575 N C -0.451 175.104 175.510 0.074 0.000 1.127 575 N CA 0.276 53.370 53.050 0.073 0.000 0.834 575 N CB 0.236 38.776 38.487 0.088 0.000 1.014 575 N HN 0.441 nan 8.380 nan 0.000 0.491 576 I N 0.676 121.285 120.570 0.065 0.000 2.465 576 I HA 0.351 4.524 4.170 0.006 0.000 0.291 576 I C -0.266 175.915 176.117 0.107 0.000 1.014 576 I CA -0.577 60.756 61.300 0.055 0.000 1.093 576 I CB 1.626 39.621 38.000 -0.008 0.000 1.267 576 I HN -0.101 nan 8.210 nan 0.000 0.431 577 S N 4.293 120.056 115.700 0.105 0.000 2.599 577 S HA 0.775 5.249 4.470 0.006 0.000 0.294 577 S C -0.617 174.037 174.600 0.091 0.000 1.094 577 S CA -0.578 57.667 58.200 0.075 0.000 0.931 577 S CB 2.903 66.099 63.200 -0.007 0.000 1.093 577 S HN 0.290 nan 8.310 nan 0.000 0.488 578 V N 2.699 122.613 119.914 0.001 0.000 2.483 578 V HA 0.512 4.636 4.120 0.006 0.000 0.297 578 V C -1.359 174.651 176.094 -0.139 0.000 1.027 578 V CA -0.561 61.710 62.300 -0.048 0.000 0.855 578 V CB 1.027 32.631 31.823 -0.365 0.000 0.995 578 V HN 0.796 nan 8.190 nan 0.000 0.424 579 F N 2.323 122.287 119.950 0.023 0.000 2.421 579 F HA 0.461 4.992 4.527 0.007 0.000 0.337 579 F C 0.600 176.385 175.800 -0.025 0.000 1.105 579 F CA -0.409 57.593 58.000 0.003 0.000 1.049 579 F CB 1.493 40.472 39.000 -0.035 0.000 1.139 579 F HN 0.483 nan 8.300 nan 0.000 0.479 580 E N 3.461 123.718 120.200 0.096 0.000 2.055 580 E HA 0.430 4.784 4.350 0.006 0.000 0.274 580 E C -1.553 175.003 176.600 -0.073 0.000 0.949 580 E CA -0.449 55.868 56.400 -0.137 0.000 0.775 580 E CB 0.904 30.607 29.700 0.005 0.000 1.097 580 E HN 0.436 nan 8.360 nan 0.000 0.404 581 V N 4.130 123.990 119.914 -0.089 0.000 2.427 581 V HA 0.181 4.305 4.120 0.006 0.000 0.286 581 V C 0.027 176.184 176.094 0.105 0.000 1.034 581 V CA -0.881 61.435 62.300 0.027 0.000 0.893 581 V CB 1.522 33.393 31.823 0.080 0.000 0.982 581 V HN 0.667 nan 8.190 nan 0.000 0.452 582 D N 3.554 124.017 120.400 0.105 0.000 2.317 582 D HA 0.308 4.952 4.640 0.006 0.000 0.234 582 D C 1.233 177.664 176.300 0.217 0.000 1.112 582 D CA 0.094 54.182 54.000 0.148 0.000 0.840 582 D CB 2.012 42.869 40.800 0.095 0.000 1.078 582 D HN 0.611 nan 8.370 nan 0.000 0.486 583 G N 3.917 112.932 108.800 0.358 0.000 2.479 583 G HA2 -0.313 3.650 3.960 0.006 0.000 0.220 583 G HA3 -0.313 3.650 3.960 0.006 0.000 0.220 583 G C 1.406 176.441 174.900 0.225 0.000 1.115 583 G CA 0.388 45.711 45.100 0.373 0.000 0.757 583 G HN 0.524 nan 8.290 nan 0.000 0.560 584 N N -0.653 118.154 118.700 0.178 0.000 2.396 584 N HA -0.031 4.713 4.740 0.006 0.000 0.180 584 N C 1.932 177.500 175.510 0.098 0.000 1.028 584 N CA 0.994 54.119 53.050 0.125 0.000 0.893 584 N CB 0.171 38.720 38.487 0.104 0.000 0.967 584 N HN 0.180 nan 8.380 nan 0.000 0.440 585 V N -1.490 118.480 119.914 0.093 0.000 2.599 585 V HA 0.169 4.293 4.120 0.006 0.000 0.237 585 V C 0.594 176.728 176.094 0.067 0.000 1.081 585 V CA 0.707 63.047 62.300 0.065 0.000 1.107 585 V CB 0.008 31.858 31.823 0.045 0.000 0.808 585 V HN 0.111 nan 8.190 nan 0.000 0.486 586 S N 0.629 116.372 115.700 0.072 0.000 3.548 586 S HA 0.149 4.623 4.470 0.006 0.000 0.195 586 S C 1.286 175.966 174.600 0.132 0.000 1.432 586 S CA -0.068 58.184 58.200 0.086 0.000 1.087 586 S CB 0.405 63.612 63.200 0.012 0.000 1.337 586 S HN 0.551 nan 8.310 nan 0.000 0.505 587 T N 2.476 117.102 114.554 0.119 0.000 2.708 587 T HA -0.048 4.306 4.350 0.006 0.000 0.266 587 T C 1.897 176.658 174.700 0.102 0.000 1.037 587 T CA 0.858 63.025 62.100 0.110 0.000 1.146 587 T CB -0.087 68.843 68.868 0.104 0.000 0.865 587 T HN 0.397 nan 8.240 nan 0.000 0.435 588 I N 0.486 121.130 120.570 0.124 0.000 2.127 588 I HA -0.162 4.011 4.170 0.006 0.000 0.241 588 I C 2.255 178.433 176.117 0.101 0.000 1.075 588 I CA 1.613 62.981 61.300 0.113 0.000 1.334 588 I CB -1.090 36.973 38.000 0.106 0.000 1.040 588 I HN 0.277 nan 8.210 nan 0.000 0.405 589 Y N 1.348 121.676 120.300 0.047 0.000 2.128 589 Y HA -0.318 4.237 4.550 0.007 0.000 0.284 589 Y C 2.934 178.751 175.900 -0.139 0.000 1.154 589 Y CA 2.076 60.194 58.100 0.030 0.000 1.149 589 Y CB -0.410 38.137 38.460 0.145 0.000 0.976 589 Y HN 0.172 nan 8.280 nan 0.000 0.505 590 C N 0.437 119.663 119.300 -0.122 0.000 2.440 590 C HA -0.170 4.294 4.460 0.006 0.000 0.278 590 C C 2.562 177.268 174.990 -0.473 0.000 1.295 590 C CA 1.240 59.919 59.018 -0.566 0.000 1.738 590 C CB -1.154 26.208 27.740 -0.630 0.000 1.987 590 C HN 0.638 nan 8.230 nan 0.000 0.492 591 Q N 0.865 120.565 119.800 -0.167 0.000 2.084 591 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 591 Q C 1.915 177.835 176.000 -0.134 0.000 0.978 591 Q CA 1.282 57.079 55.803 -0.010 0.000 0.844 591 Q CB -0.215 28.648 28.738 0.208 0.000 0.898 591 Q HN 0.659 nan 8.270 nan 0.000 0.426 592 N N 0.652 119.243 118.700 -0.182 0.000 2.166 592 N HA -0.136 4.607 4.740 0.006 0.000 0.186 592 N C 1.654 176.972 175.510 -0.320 0.000 1.019 592 N CA 0.748 53.681 53.050 -0.194 0.000 0.856 592 N CB -0.232 38.181 38.487 -0.124 0.000 0.993 592 N HN 0.138 nan 8.380 nan 0.000 0.426 593 L N 0.793 121.715 121.223 -0.501 0.000 2.056 593 L HA -0.059 4.285 4.340 0.006 0.000 0.207 593 L C 2.069 178.658 176.870 -0.469 0.000 1.078 593 L CA 1.442 55.938 54.840 -0.574 0.000 0.749 593 L CB -0.775 40.770 42.059 -0.856 0.000 0.901 593 L HN 0.125 nan 8.230 nan 0.000 0.433 594 C N -0.845 118.205 119.300 -0.417 0.000 2.440 594 C HA -0.102 4.362 4.460 0.006 0.000 0.278 594 C C 2.746 177.578 174.990 -0.263 0.000 1.295 594 C CA 0.619 59.485 59.018 -0.252 0.000 1.738 594 C CB -1.015 26.637 27.740 -0.146 0.000 1.987 594 C HN 0.555 nan 8.230 nan 0.000 0.492 595 L N 0.135 121.113 121.223 -0.407 0.000 2.046 595 L HA -0.149 4.195 4.340 0.006 0.000 0.208 595 L C 2.548 179.174 176.870 -0.408 0.000 1.077 595 L CA 1.013 55.455 54.840 -0.663 0.000 0.747 595 L CB -0.643 40.670 42.059 -1.243 0.000 0.896 595 L HN 0.319 nan 8.230 nan 0.000 0.432 596 L N 0.198 121.285 121.223 -0.226 0.000 2.017 596 L HA -0.143 4.201 4.340 0.006 0.000 0.208 596 L C 2.624 179.478 176.870 -0.027 0.000 1.073 596 L CA 2.085 56.881 54.840 -0.073 0.000 0.745 596 L CB -0.787 41.219 42.059 -0.088 0.000 0.894 596 L HN 0.136 nan 8.230 nan 0.000 0.432 597 A N -0.469 122.343 122.820 -0.013 0.000 1.940 597 A HA -0.269 4.055 4.320 0.006 0.000 0.219 597 A C 2.333 179.945 177.584 0.047 0.000 1.176 597 A CA 1.956 54.079 52.037 0.144 0.000 0.631 597 A CB -0.667 18.482 19.000 0.249 0.000 0.814 597 A HN 0.466 nan 8.150 nan 0.000 0.446 598 K N 0.234 120.580 120.400 -0.090 0.000 2.283 598 K HA 0.042 4.366 4.320 0.006 0.000 0.202 598 K C 1.402 177.904 176.600 -0.164 0.000 1.048 598 K CA 0.960 57.170 56.287 -0.128 0.000 0.948 598 K CB -0.651 31.742 32.500 -0.178 0.000 0.742 598 K HN 0.492 nan 8.250 nan 0.000 0.458 599 L N -0.239 120.770 121.223 -0.356 0.000 2.450 599 L HA -0.039 4.304 4.340 0.006 0.000 0.224 599 L C 0.543 176.814 176.870 -0.998 0.000 1.149 599 L CA 0.666 55.087 54.840 -0.697 0.000 0.816 599 L CB -0.181 41.253 42.059 -1.041 0.000 0.932 599 L HN 0.109 nan 8.230 nan 0.000 0.449 600 F N -1.132 118.794 119.950 -0.040 0.000 2.817 600 F HA 0.378 4.910 4.527 0.009 0.000 0.319 600 F C 0.041 175.958 175.800 0.196 0.000 1.136 600 F CA -0.423 57.495 58.000 -0.136 0.000 1.177 600 F CB 0.189 38.741 39.000 -0.747 0.000 1.088 600 F HN -0.226 nan 8.300 nan 0.000 0.520 601 L N 0.144 121.500 121.223 0.222 0.000 2.386 601 L HA 0.371 4.714 4.340 0.006 0.000 0.271 601 L C 0.756 177.352 176.870 -0.456 0.000 0.993 601 L CA -0.546 54.291 54.840 -0.005 0.000 0.819 601 L CB 2.201 44.245 42.059 -0.025 0.000 1.294 601 L HN -0.112 nan 8.230 nan 0.000 0.414 602 D N 0.568 120.563 120.400 -0.674 0.000 2.183 602 D HA -0.116 4.527 4.640 0.006 0.000 0.203 602 D C 0.530 176.647 176.300 -0.306 0.000 0.969 602 D CA 1.373 54.835 54.000 -0.897 0.000 0.842 602 D CB 0.402 40.890 40.800 -0.519 0.000 0.957 602 D HN 0.526 nan 8.370 nan 0.000 0.484 606 L N 3.472 124.612 121.223 -0.138 0.000 2.525 606 L HA 0.252 4.596 4.340 0.006 0.000 0.278 606 L C 1.489 178.155 176.870 -0.339 0.000 1.218 606 L CA -0.250 54.420 54.840 -0.283 0.000 0.878 606 L CB -0.248 41.567 42.059 -0.408 0.000 1.127 606 L HN 0.878 nan 8.230 nan 0.000 0.492 607 Y N 3.800 123.852 120.300 -0.414 0.000 2.497 607 Y HA -0.132 4.421 4.550 0.005 0.000 0.292 607 Y C 0.993 176.813 175.900 -0.133 0.000 1.137 607 Y CA 0.931 58.864 58.100 -0.278 0.000 1.285 607 Y CB -1.115 37.161 38.460 -0.307 0.000 0.991 607 Y HN 0.639 nan 8.280 nan 0.000 0.556 608 Y N -0.877 119.113 120.300 -0.518 0.000 2.524 608 Y HA 0.355 4.908 4.550 0.006 0.000 0.266 608 Y C -0.542 175.296 175.900 -0.104 0.000 1.180 608 Y CA -1.994 55.898 58.100 -0.348 0.000 1.244 608 Y CB -0.564 37.558 38.460 -0.564 0.000 1.125 608 Y HN 0.100 nan 8.280 nan 0.000 0.524 609 D N 1.463 121.959 120.400 0.161 0.000 2.485 609 D HA 0.247 4.890 4.640 0.006 0.000 0.256 609 D C 0.863 177.357 176.300 0.325 0.000 1.141 609 D CA -0.237 53.898 54.000 0.224 0.000 0.942 609 D CB 0.806 41.726 40.800 0.200 0.000 1.003 609 D HN 0.153 nan 8.370 nan 0.000 0.507 610 V N 0.458 120.569 119.914 0.329 0.000 3.621 610 V HA 0.179 4.303 4.120 0.006 0.000 0.263 610 V C 1.921 178.323 176.094 0.512 0.000 1.272 610 V CA 0.339 62.936 62.300 0.495 0.000 1.080 610 V CB -0.146 31.873 31.823 0.326 0.000 0.816 610 V HN 0.355 nan 8.190 nan 0.000 0.451 611 E N 2.122 122.508 120.200 0.310 0.000 2.114 611 E HA -0.210 4.144 4.350 0.006 0.000 0.199 611 E C -0.535 176.160 176.600 0.158 0.000 1.008 611 E CA 2.442 58.970 56.400 0.212 0.000 0.810 611 E CB -0.908 28.877 29.700 0.141 0.000 0.739 611 E HN 0.569 nan 8.360 nan 0.000 0.456 612 P HA 0.002 nan 4.420 nan 0.000 0.239 612 P C -0.701 176.383 177.300 -0.360 0.000 1.184 612 P CA 0.829 63.819 63.100 -0.184 0.000 0.760 612 P CB -0.018 31.448 31.700 -0.391 0.000 0.884 613 F N -1.138 118.827 119.950 0.025 0.000 2.538 613 F HA 0.414 4.945 4.527 0.007 0.000 0.325 613 F C 0.428 176.125 175.800 -0.172 0.000 1.066 613 F CA -1.215 56.692 58.000 -0.156 0.000 0.946 613 F CB 1.162 39.884 39.000 -0.462 0.000 1.199 613 F HN -0.415 nan 8.300 nan 0.000 0.473 614 L N 2.166 123.361 121.223 -0.046 0.000 2.322 614 L HA 0.500 4.844 4.340 0.006 0.000 0.279 614 L C -1.219 175.397 176.870 -0.423 0.000 1.036 614 L CA -0.581 54.174 54.840 -0.142 0.000 0.807 614 L CB 1.254 43.246 42.059 -0.111 0.000 1.226 614 L HN 0.454 nan 8.230 nan 0.000 0.433 615 F N 1.512 121.330 119.950 -0.220 0.000 2.427 615 F HA 0.363 4.894 4.527 0.006 0.000 0.348 615 F C -0.581 174.986 175.800 -0.389 0.000 1.125 615 F CA -0.474 57.429 58.000 -0.161 0.000 0.989 615 F CB 0.964 39.928 39.000 -0.060 0.000 1.165 615 F HN 0.209 nan 8.300 nan 0.000 0.442 616 Y N 3.113 123.319 120.300 -0.155 0.000 2.518 616 Y HA 0.457 5.011 4.550 0.006 0.000 0.344 616 Y C -0.172 175.685 175.900 -0.072 0.000 0.982 616 Y CA -0.881 57.041 58.100 -0.295 0.000 1.234 616 Y CB 0.826 38.755 38.460 -0.885 0.000 1.114 616 Y HN 0.208 nan 8.280 nan 0.000 0.515 617 V N 5.680 125.698 119.914 0.174 0.000 2.383 617 V HA 0.182 4.305 4.120 0.006 0.000 0.275 617 V C -0.187 176.038 176.094 0.219 0.000 1.036 617 V CA -0.798 61.645 62.300 0.238 0.000 0.889 617 V CB 1.217 33.190 31.823 0.250 0.000 0.985 617 V HN 0.465 nan 8.190 nan 0.000 0.459 618 L N 6.360 127.670 121.223 0.145 0.000 2.305 618 L HA 0.700 5.044 4.340 0.006 0.000 0.281 618 L C 0.426 177.315 176.870 0.031 0.000 1.085 618 L CA 0.736 55.609 54.840 0.055 0.000 0.813 618 L CB 1.464 43.511 42.059 -0.020 0.000 1.157 618 L HN 0.912 nan 8.230 nan 0.000 0.436 619 T N 1.997 116.585 114.554 0.057 0.000 2.893 619 T HA 0.430 4.783 4.350 0.006 0.000 0.293 619 T C -0.756 173.934 174.700 -0.016 0.000 1.027 619 T CA -0.794 61.341 62.100 0.059 0.000 0.988 619 T CB 1.464 70.475 68.868 0.238 0.000 1.043 619 T HN 0.703 nan 8.240 nan 0.000 0.461 620 Q N 2.284 122.057 119.800 -0.045 0.000 2.325 620 Q HA 0.370 4.713 4.340 0.006 0.000 0.262 620 Q C -1.071 175.036 176.000 0.179 0.000 0.968 620 Q CA -0.772 55.042 55.803 0.019 0.000 0.877 620 Q CB 0.762 29.456 28.738 -0.073 0.000 1.253 620 Q HN 0.685 nan 8.270 nan 0.000 0.448 621 N N 3.388 122.186 118.700 0.163 0.000 2.405 621 N HA 0.368 5.112 4.740 0.006 0.000 0.299 621 N C -1.083 174.539 175.510 0.187 0.000 1.075 621 N CA -0.310 52.841 53.050 0.169 0.000 0.884 621 N CB 1.702 40.273 38.487 0.140 0.000 1.194 621 N HN 0.711 nan 8.380 nan 0.000 0.491 622 D N -1.995 118.525 120.400 0.200 0.000 3.009 622 D HA 0.106 4.750 4.640 0.006 0.000 0.318 622 D C 0.331 176.707 176.300 0.128 0.000 1.273 622 D CA -0.700 53.408 54.000 0.180 0.000 1.001 622 D CB 0.367 41.307 40.800 0.232 0.000 1.411 622 D HN 0.044 nan 8.370 nan 0.000 0.577 623 V N -0.350 119.627 119.914 0.104 0.000 2.913 623 V HA -0.052 4.072 4.120 0.006 0.000 0.260 623 V C 1.473 177.584 176.094 0.028 0.000 1.098 623 V CA 1.588 63.912 62.300 0.041 0.000 1.121 623 V CB -0.660 31.180 31.823 0.028 0.000 0.714 623 V HN 0.473 nan 8.190 nan 0.000 0.487 624 K N -0.280 120.199 120.400 0.131 0.000 2.404 624 K HA 0.412 4.736 4.320 0.006 0.000 0.194 624 K C 0.703 177.382 176.600 0.132 0.000 1.023 624 K CA 0.543 56.933 56.287 0.171 0.000 1.094 624 K CB 0.577 33.272 32.500 0.326 0.000 0.841 624 K HN 0.588 nan 8.250 nan 0.000 0.523 625 G N 0.226 109.042 108.800 0.026 0.000 2.331 625 G HA2 -0.148 3.816 3.960 0.006 0.000 0.479 625 G HA3 -0.148 3.816 3.960 0.006 0.000 0.479 625 G C -1.263 173.557 174.900 -0.134 0.000 1.262 625 G CA -1.143 43.962 45.100 0.008 0.000 1.029 625 G HN 0.095 nan 8.290 nan 0.000 0.487 626 C N 1.187 120.518 119.300 0.053 0.000 2.225 626 C HA 0.615 5.079 4.460 0.006 0.000 0.328 626 C C 0.348 175.382 174.990 0.074 0.000 1.187 626 C CA -0.541 58.525 59.018 0.078 0.000 1.665 626 C CB -1.434 26.434 27.740 0.213 0.000 2.253 626 C HN 0.620 nan 8.230 nan 0.000 0.497 627 H N 1.786 121.032 119.070 0.294 0.000 2.668 627 H HA 0.314 4.874 4.556 0.006 0.000 0.303 627 H C 0.224 175.636 175.328 0.141 0.000 1.074 627 H CA -0.366 55.818 56.048 0.226 0.000 1.406 627 H CB 0.605 30.507 29.762 0.233 0.000 1.442 627 H HN 0.674 nan 8.280 nan 0.000 0.482 628 L N 4.459 125.865 121.223 0.306 0.000 2.534 628 L HA -0.083 4.261 4.340 0.006 0.000 0.271 628 L C 0.175 177.100 176.870 0.091 0.000 1.178 628 L CA -0.011 54.965 54.840 0.228 0.000 0.907 628 L CB 0.305 42.574 42.059 0.350 0.000 1.164 628 L HN 0.607 nan 8.230 nan 0.000 0.482 629 V N 4.588 124.393 119.914 -0.182 0.000 2.788 629 V HA 0.443 4.566 4.120 0.006 0.000 0.241 629 V C 0.974 176.944 176.094 -0.207 0.000 1.083 629 V CA 0.862 62.845 62.300 -0.529 0.000 1.103 629 V CB 0.286 31.503 31.823 -1.010 0.000 0.800 629 V HN 1.003 nan 8.190 nan 0.000 0.476 630 G N -1.003 107.750 108.800 -0.079 0.000 2.341 630 G HA2 0.495 4.459 3.960 0.006 0.000 0.299 630 G HA3 0.495 4.459 3.960 0.006 0.000 0.299 630 G C -1.924 173.093 174.900 0.195 0.000 1.274 630 G CA 0.056 45.178 45.100 0.038 0.000 0.853 630 G HN 0.427 nan 8.290 nan 0.000 0.493 631 Y N -1.498 118.839 120.300 0.063 0.000 2.677 631 Y HA 0.762 5.316 4.550 0.005 0.000 0.334 631 Y C -1.698 174.334 175.900 0.220 0.000 1.196 631 Y CA -2.085 56.085 58.100 0.117 0.000 1.059 631 Y CB 1.213 39.743 38.460 0.118 0.000 1.315 631 Y HN 1.340 nan 8.280 nan 0.000 0.455 632 F N 0.964 120.901 119.950 -0.021 0.000 2.551 632 F HA 0.888 5.418 4.527 0.006 0.000 0.316 632 F C -0.767 175.170 175.800 0.228 0.000 1.089 632 F CA -0.880 57.041 58.000 -0.131 0.000 0.915 632 F CB 1.852 40.809 39.000 -0.073 0.000 1.186 632 F HN 0.694 nan 8.300 nan 0.000 0.456 633 S N 2.305 118.146 115.700 0.236 0.000 2.687 633 S HA 0.694 5.168 4.470 0.006 0.000 0.283 633 S C -0.922 173.818 174.600 0.234 0.000 1.170 633 S CA -0.862 57.349 58.200 0.018 0.000 1.008 633 S CB 1.797 64.811 63.200 -0.310 0.000 1.026 633 S HN 0.989 nan 8.310 nan 0.000 0.541 634 K N 0.524 121.063 120.400 0.231 0.000 2.589 634 K HA 0.215 4.538 4.320 0.006 0.000 0.253 634 K C -1.373 175.385 176.600 0.263 0.000 0.974 634 K CA -0.202 56.287 56.287 0.336 0.000 0.835 634 K CB 1.593 34.339 32.500 0.411 0.000 1.272 634 K HN 0.790 nan 8.250 nan 0.000 0.444 635 E N 3.397 123.704 120.200 0.178 0.000 2.366 635 E HA -0.011 4.343 4.350 0.006 0.000 0.266 635 E C 0.268 176.812 176.600 -0.094 0.000 1.015 635 E CA 0.181 56.498 56.400 -0.139 0.000 0.906 635 E CB 0.941 30.546 29.700 -0.158 0.000 0.979 635 E HN 0.458 nan 8.360 nan 0.000 0.443 636 K N 1.902 122.194 120.400 -0.179 0.000 2.063 636 K HA -0.156 4.168 4.320 0.006 0.000 0.208 636 K C 0.099 176.399 176.600 -0.500 0.000 1.048 636 K CA 1.273 57.385 56.287 -0.292 0.000 0.928 636 K CB -0.086 32.226 32.500 -0.314 0.000 0.713 636 K HN 0.492 nan 8.250 nan 0.000 0.442 637 H N -1.683 117.362 119.070 -0.041 0.000 2.800 637 H HA 0.320 4.879 4.556 0.006 0.000 0.322 637 H C -1.483 173.816 175.328 -0.049 0.000 0.979 637 H CA -0.754 55.276 56.048 -0.031 0.000 1.277 637 H CB 1.660 31.404 29.762 -0.031 0.000 1.484 637 H HN 0.044 nan 8.280 nan 0.000 0.512 638 C N 4.392 123.719 119.300 0.045 0.000 2.522 638 C HA 0.162 4.626 4.460 0.006 0.000 0.344 638 C C 1.117 176.077 174.990 -0.051 0.000 1.104 638 C CA -0.358 58.651 59.018 -0.016 0.000 1.317 638 C CB 0.622 28.355 27.740 -0.011 0.000 1.896 638 C HN 0.973 nan 8.230 nan 0.000 0.443 639 Q N 1.600 121.357 119.800 -0.072 0.000 2.230 639 Q HA -0.111 4.233 4.340 0.006 0.000 0.202 639 Q C 1.442 177.352 176.000 -0.150 0.000 0.963 639 Q CA 1.104 56.858 55.803 -0.080 0.000 0.866 639 Q CB 0.198 28.900 28.738 -0.059 0.000 0.931 639 Q HN 0.777 nan 8.270 nan 0.000 0.452 640 Q N 0.861 120.489 119.800 -0.286 0.000 2.488 640 Q HA -0.030 4.314 4.340 0.006 0.000 0.211 640 Q C -0.068 175.673 176.000 -0.432 0.000 0.967 640 Q CA 0.384 55.892 55.803 -0.492 0.000 0.926 640 Q CB 0.021 28.113 28.738 -1.078 0.000 0.992 640 Q HN 0.281 nan 8.270 nan 0.000 0.506 641 K N 0.375 120.636 120.400 -0.232 0.000 3.077 641 K HA -0.181 4.143 4.320 0.006 0.000 0.264 641 K C -1.138 175.482 176.600 0.033 0.000 1.008 641 K CA 0.294 56.539 56.287 -0.070 0.000 0.740 641 K CB -1.522 30.963 32.500 -0.026 0.000 1.273 641 K HN 0.152 nan 8.250 nan 0.000 0.477 642 Y N 1.276 121.593 120.300 0.028 0.000 2.436 642 Y HA 0.052 4.606 4.550 0.006 0.000 0.336 642 Y C 1.567 177.478 175.900 0.018 0.000 1.049 642 Y CA -1.198 56.915 58.100 0.021 0.000 1.294 642 Y CB 0.393 38.876 38.460 0.038 0.000 1.179 642 Y HN 0.222 nan 8.280 nan 0.000 0.520 643 N N 0.980 119.758 118.700 0.130 0.000 2.336 643 N HA 0.054 4.798 4.740 0.006 0.000 0.189 643 N C -0.797 174.715 175.510 0.004 0.000 1.113 643 N CA 0.359 53.420 53.050 0.019 0.000 0.858 643 N CB 0.396 38.813 38.487 -0.117 0.000 0.970 643 N HN 0.229 nan 8.380 nan 0.000 0.471 644 V N 0.544 120.483 119.914 0.042 0.000 2.777 644 V HA 0.249 4.372 4.120 0.006 0.000 0.306 644 V C 0.319 176.469 176.094 0.093 0.000 1.112 644 V CA -0.528 61.827 62.300 0.092 0.000 0.917 644 V CB 1.931 33.718 31.823 -0.060 0.000 1.018 644 V HN 0.233 nan 8.190 nan 0.000 0.426 645 S N 1.102 116.906 115.700 0.173 0.000 2.452 645 S HA 0.146 4.620 4.470 0.006 0.000 0.225 645 S C 0.536 175.159 174.600 0.039 0.000 1.057 645 S CA 0.157 58.434 58.200 0.129 0.000 0.949 645 S CB 0.518 63.916 63.200 0.330 0.000 0.836 645 S HN 0.687 nan 8.310 nan 0.000 0.518 646 C N 0.631 119.958 119.300 0.045 0.000 2.797 646 C HA 0.840 5.304 4.460 0.006 0.000 0.306 646 C C -1.237 173.692 174.990 -0.101 0.000 1.207 646 C CA -0.945 58.060 59.018 -0.022 0.000 1.507 646 C CB 1.093 28.828 27.740 -0.009 0.000 2.028 646 C HN 0.670 nan 8.230 nan 0.000 0.475 647 I N 5.597 126.069 120.570 -0.162 0.000 2.656 647 I HA 0.663 4.837 4.170 0.006 0.000 0.292 647 I C -1.453 174.516 176.117 -0.248 0.000 1.144 647 I CA -0.355 60.802 61.300 -0.237 0.000 1.038 647 I CB 1.689 39.637 38.000 -0.087 0.000 1.244 647 I HN 0.685 nan 8.210 nan 0.000 0.420 648 M N 8.714 128.112 119.600 -0.337 0.000 2.255 648 M HA 0.445 4.929 4.480 0.006 0.000 0.275 648 M C -2.250 173.958 176.300 -0.153 0.000 1.050 648 M CA -0.452 54.729 55.300 -0.199 0.000 0.978 648 M CB 2.042 34.572 32.600 -0.117 0.000 1.761 648 M HN 0.362 nan 8.290 nan 0.000 0.479 649 I N 5.101 125.590 120.570 -0.134 0.000 2.354 649 I HA 0.305 4.479 4.170 0.006 0.000 0.292 649 I C -0.111 175.851 176.117 -0.259 0.000 0.989 649 I CA -0.949 60.279 61.300 -0.119 0.000 1.188 649 I CB 1.498 39.487 38.000 -0.018 0.000 1.342 649 I HN 0.556 nan 8.210 nan 0.000 0.457 650 L N 9.752 130.812 121.223 -0.272 0.000 2.490 650 L HA 0.110 4.454 4.340 0.006 0.000 0.274 650 L C -1.207 175.404 176.870 -0.432 0.000 1.201 650 L CA -1.096 53.443 54.840 -0.501 0.000 0.869 650 L CB -0.197 41.645 42.059 -0.363 0.000 1.123 650 L HN 0.337 nan 8.230 nan 0.000 0.484 651 P HA -0.255 nan 4.420 nan 0.000 0.217 651 P C 1.254 178.406 177.300 -0.246 0.000 1.158 651 P CA 1.378 64.296 63.100 -0.303 0.000 0.887 651 P CB 0.004 31.566 31.700 -0.230 0.000 0.792 652 Q N -1.408 118.129 119.800 -0.439 0.000 2.439 652 Q HA -0.188 4.156 4.340 0.006 0.000 0.211 652 Q C 0.674 176.281 176.000 -0.655 0.000 0.978 652 Q CA 1.721 57.152 55.803 -0.620 0.000 0.897 652 Q CB -0.891 27.181 28.738 -1.111 0.000 0.956 652 Q HN 0.368 nan 8.270 nan 0.000 0.483 653 Y N 0.493 120.667 120.300 -0.211 0.000 2.500 653 Y HA 0.343 4.897 4.550 0.006 0.000 0.246 653 Y C 0.641 176.580 175.900 0.065 0.000 1.146 653 Y CA -0.705 57.358 58.100 -0.062 0.000 1.230 653 Y CB 0.549 38.892 38.460 -0.196 0.000 1.214 653 Y HN 0.059 nan 8.280 nan 0.000 0.526 654 Q N 1.013 120.872 119.800 0.098 0.000 2.421 654 Q HA 0.153 4.496 4.340 0.006 0.000 0.255 654 Q C 0.311 176.369 176.000 0.097 0.000 1.013 654 Q CA -0.057 55.805 55.803 0.098 0.000 0.895 654 Q CB 0.378 29.157 28.738 0.070 0.000 1.271 654 Q HN 0.216 nan 8.270 nan 0.000 0.460 655 R N 1.040 121.588 120.500 0.080 0.000 3.651 655 R HA -0.204 4.139 4.340 0.006 0.000 0.292 655 R C -0.325 175.993 176.300 0.030 0.000 1.161 655 R CA 0.967 57.094 56.100 0.046 0.000 0.787 655 R CB -1.353 28.970 30.300 0.037 0.000 1.249 655 R HN 0.648 nan 8.270 nan 0.000 0.476 656 K N -0.635 119.781 120.400 0.027 0.000 2.438 656 K HA 0.191 4.514 4.320 0.006 0.000 0.206 656 K C 1.068 177.535 176.600 -0.222 0.000 1.081 656 K CA 0.616 56.861 56.287 -0.069 0.000 1.053 656 K CB 1.346 33.834 32.500 -0.019 0.000 0.908 656 K HN 0.401 nan 8.250 nan 0.000 0.556 657 G N 0.698 109.416 108.800 -0.136 0.000 2.179 657 G HA2 -0.289 3.675 3.960 0.006 0.000 0.220 657 G HA3 -0.289 3.675 3.960 0.006 0.000 0.220 657 G C 0.447 175.277 174.900 -0.117 0.000 0.990 657 G CA -0.079 44.944 45.100 -0.127 0.000 0.646 657 G HN 0.202 nan 8.290 nan 0.000 0.517 658 Y N 0.844 121.154 120.300 0.017 0.000 2.242 658 Y HA 0.138 4.692 4.550 0.006 0.000 0.291 658 Y C 2.906 178.828 175.900 0.037 0.000 1.137 658 Y CA 2.017 60.115 58.100 -0.004 0.000 1.181 658 Y CB -0.623 37.796 38.460 -0.067 0.000 0.989 658 Y HN 0.269 nan 8.280 nan 0.000 0.527 659 G N -0.283 108.597 108.800 0.134 0.000 2.421 659 G HA2 -0.273 3.690 3.960 0.006 0.000 0.216 659 G HA3 -0.273 3.690 3.960 0.006 0.000 0.216 659 G C 1.840 176.700 174.900 -0.066 0.000 1.171 659 G CA 0.861 45.971 45.100 0.015 0.000 0.775 659 G HN 0.257 nan 8.290 nan 0.000 0.543 660 R N -0.555 119.921 120.500 -0.039 0.000 2.091 660 R HA -0.097 4.247 4.340 0.006 0.000 0.238 660 R C 2.302 178.584 176.300 -0.031 0.000 1.136 660 R CA 1.510 57.572 56.100 -0.063 0.000 0.959 660 R CB -0.501 29.825 30.300 0.044 0.000 0.856 660 R HN 0.397 nan 8.270 nan 0.000 0.437 661 F N 1.302 121.217 119.950 -0.058 0.000 2.091 661 F HA -0.255 4.276 4.527 0.006 0.000 0.299 661 F C 1.954 177.723 175.800 -0.051 0.000 1.103 661 F CA 1.613 59.599 58.000 -0.024 0.000 1.228 661 F CB -0.261 38.748 39.000 0.015 0.000 0.984 661 F HN 0.003 nan 8.300 nan 0.000 0.477 662 L N -0.032 121.300 121.223 0.181 0.000 2.046 662 L HA -0.241 4.103 4.340 0.006 0.000 0.208 662 L C 2.463 179.138 176.870 -0.325 0.000 1.077 662 L CA 1.470 56.338 54.840 0.046 0.000 0.747 662 L CB -0.636 41.512 42.059 0.148 0.000 0.896 662 L HN 0.256 nan 8.230 nan 0.000 0.432 663 I N -0.243 120.046 120.570 -0.468 0.000 2.226 663 I HA -0.314 3.860 4.170 0.006 0.000 0.245 663 I C 2.202 177.919 176.117 -0.667 0.000 1.100 663 I CA 1.398 62.245 61.300 -0.756 0.000 1.374 663 I CB -0.306 37.045 38.000 -1.080 0.000 1.057 663 I HN 0.265 nan 8.210 nan 0.000 0.413 664 D N 0.716 120.794 120.400 -0.538 0.000 2.123 664 D HA -0.268 4.376 4.640 0.006 0.000 0.196 664 D C 2.032 178.185 176.300 -0.246 0.000 0.992 664 D CA 1.418 55.285 54.000 -0.223 0.000 0.833 664 D CB -0.154 40.600 40.800 -0.076 0.000 0.954 664 D HN 0.273 nan 8.370 nan 0.000 0.455 665 F N 0.792 120.416 119.950 -0.545 0.000 2.134 665 F HA -0.179 4.352 4.527 0.006 0.000 0.299 665 F C 2.590 178.110 175.800 -0.468 0.000 1.097 665 F CA 1.863 59.545 58.000 -0.529 0.000 1.264 665 F CB -0.494 38.175 39.000 -0.552 0.000 1.001 665 F HN 0.037 nan 8.300 nan 0.000 0.479 666 S N -0.574 114.785 115.700 -0.568 0.000 2.383 666 S HA -0.292 4.182 4.470 0.006 0.000 0.229 666 S C 1.900 176.143 174.600 -0.595 0.000 1.030 666 S CA 1.546 59.260 58.200 -0.810 0.000 1.002 666 S CB -1.323 61.125 63.200 -1.253 0.000 0.829 666 S HN 0.507 nan 8.310 nan 0.000 0.467 667 Y N 1.042 121.153 120.300 -0.315 0.000 2.395 667 Y HA 0.231 4.785 4.550 0.006 0.000 0.293 667 Y C 2.275 178.065 175.900 -0.183 0.000 1.123 667 Y CA 0.465 58.470 58.100 -0.158 0.000 1.227 667 Y CB -0.552 37.901 38.460 -0.011 0.000 1.012 667 Y HN 0.311 nan 8.280 nan 0.000 0.552 668 L N -0.113 121.005 121.223 -0.175 0.000 2.083 668 L HA -0.177 4.166 4.340 0.006 0.000 0.209 668 L C 1.843 178.541 176.870 -0.286 0.000 1.083 668 L CA 1.663 56.355 54.840 -0.247 0.000 0.752 668 L CB -0.711 41.100 42.059 -0.413 0.000 0.899 668 L HN 0.196 nan 8.230 nan 0.000 0.433 669 L N -1.515 119.417 121.223 -0.485 0.000 2.027 669 L HA -0.173 4.171 4.340 0.006 0.000 0.206 669 L C 2.523 179.348 176.870 -0.076 0.000 1.074 669 L CA 1.284 55.855 54.840 -0.449 0.000 0.745 669 L CB -0.941 40.650 42.059 -0.781 0.000 0.898 669 L HN 0.198 nan 8.230 nan 0.000 0.433 670 S N 0.026 115.679 115.700 -0.079 0.000 2.365 670 S HA -0.239 4.234 4.470 0.006 0.000 0.225 670 S C 2.014 176.659 174.600 0.075 0.000 1.039 670 S CA 1.626 59.847 58.200 0.035 0.000 1.033 670 S CB -0.165 63.076 63.200 0.068 0.000 0.887 670 S HN 0.310 nan 8.310 nan 0.000 0.447 671 K N 0.398 120.836 120.400 0.062 0.000 2.097 671 K HA -0.014 4.310 4.320 0.006 0.000 0.206 671 K C 2.300 178.943 176.600 0.072 0.000 1.049 671 K CA 0.996 57.321 56.287 0.062 0.000 0.933 671 K CB -0.063 32.463 32.500 0.044 0.000 0.717 671 K HN 0.111 nan 8.250 nan 0.000 0.442 672 R N 1.202 121.763 120.500 0.102 0.000 2.240 672 R HA -0.060 4.284 4.340 0.006 0.000 0.203 672 R C 1.432 177.834 176.300 0.169 0.000 1.011 672 R CA 0.977 57.171 56.100 0.157 0.000 1.007 672 R CB 0.260 30.720 30.300 0.266 0.000 0.911 672 R HN 0.274 nan 8.270 nan 0.000 0.468 673 E N -1.034 119.277 120.200 0.184 0.000 2.479 673 E HA 0.077 4.431 4.350 0.006 0.000 0.193 673 E C 0.496 177.142 176.600 0.077 0.000 1.049 673 E CA 0.496 56.976 56.400 0.134 0.000 0.870 673 E CB 0.494 30.308 29.700 0.189 0.000 0.944 673 E HN 0.302 nan 8.360 nan 0.000 0.492 674 G N 1.187 110.029 108.800 0.070 0.000 2.176 674 G HA2 -0.248 3.716 3.960 0.006 0.000 0.252 674 G HA3 -0.248 3.716 3.960 0.006 0.000 0.252 674 G C -0.158 174.771 174.900 0.048 0.000 1.024 674 G CA 0.336 45.466 45.100 0.049 0.000 0.755 674 G HN 0.300 nan 8.290 nan 0.000 0.507 675 Q N -0.937 118.900 119.800 0.062 0.000 2.423 675 Q HA 0.723 5.066 4.340 0.006 0.000 0.278 675 Q C 0.046 176.092 176.000 0.077 0.000 1.097 675 Q CA -0.122 55.717 55.803 0.060 0.000 0.809 675 Q CB 2.261 31.036 28.738 0.062 0.000 1.391 675 Q HN 0.812 nan 8.270 nan 0.000 0.428 676 A N 0.526 123.390 122.820 0.073 0.000 2.327 676 A HA 0.799 5.123 4.320 0.006 0.000 0.283 676 A C 0.132 177.790 177.584 0.124 0.000 1.127 676 A CA 0.278 52.379 52.037 0.106 0.000 0.810 676 A CB 0.702 19.744 19.000 0.070 0.000 1.066 676 A HN 0.667 nan 8.150 nan 0.000 0.492 677 G N -0.607 108.313 108.800 0.199 0.000 2.714 677 G HA2 0.613 4.576 3.960 0.006 0.000 0.292 677 G HA3 0.613 4.576 3.960 0.006 0.000 0.292 677 G C -0.850 174.198 174.900 0.245 0.000 1.308 677 G CA -0.155 45.040 45.100 0.159 0.000 0.964 677 G HN 1.133 nan 8.290 nan 0.000 0.484 678 S N -0.004 115.806 115.700 0.183 0.000 2.537 678 S HA 0.738 5.212 4.470 0.006 0.000 0.270 678 S C -2.948 171.706 174.600 0.089 0.000 1.142 678 S CA -0.998 57.326 58.200 0.208 0.000 0.870 678 S CB 2.455 65.781 63.200 0.209 0.000 1.112 678 S HN 0.445 nan 8.310 nan 0.000 0.466 679 P HA 0.130 nan 4.420 nan 0.000 0.272 679 P C -0.687 176.334 177.300 -0.465 0.000 1.223 679 P CA -0.172 62.738 63.100 -0.317 0.000 0.784 679 P CB 0.273 31.506 31.700 -0.779 0.000 0.923 680 E N 1.846 121.632 120.200 -0.690 0.000 2.415 680 E HA 0.000 4.354 4.350 0.006 0.000 0.263 680 E C -0.579 175.658 176.600 -0.605 0.000 0.995 680 E CA 0.056 55.713 56.400 -1.239 0.000 0.915 680 E CB 0.293 29.555 29.700 -0.731 0.000 0.951 680 E HN 0.172 nan 8.360 nan 0.000 0.449 681 K N 4.021 124.127 120.400 -0.491 0.000 2.166 681 K HA 0.409 4.733 4.320 0.006 0.000 0.245 681 K C -2.280 174.274 176.600 -0.077 0.000 0.967 681 K CA -1.750 54.434 56.287 -0.173 0.000 0.863 681 K CB 1.046 33.510 32.500 -0.060 0.000 1.107 681 K HN 0.454 nan 8.250 nan 0.000 0.436 682 P HA 0.095 nan 4.420 nan 0.000 0.268 682 P C -0.774 176.502 177.300 -0.039 0.000 1.205 682 P CA -0.126 62.959 63.100 -0.025 0.000 0.771 682 P CB 0.513 32.209 31.700 -0.008 0.000 0.858 683 L N 1.664 122.865 121.223 -0.037 0.000 2.375 683 L HA 0.209 4.553 4.340 0.006 0.000 0.271 683 L C 1.407 178.281 176.870 0.006 0.000 1.107 683 L CA -0.621 54.199 54.840 -0.033 0.000 0.806 683 L CB 0.927 42.959 42.059 -0.045 0.000 1.146 683 L HN 0.533 nan 8.230 nan 0.000 0.447 684 S N 0.071 115.787 115.700 0.027 0.000 2.589 684 S HA 0.027 4.500 4.470 0.006 0.000 0.265 684 S C 0.593 175.223 174.600 0.050 0.000 1.342 684 S CA -0.629 57.602 58.200 0.051 0.000 1.005 684 S CB 0.970 64.221 63.200 0.084 0.000 0.909 684 S HN 0.615 nan 8.310 nan 0.000 0.555 685 D N 0.940 121.371 120.400 0.053 0.000 2.116 685 D HA -0.116 4.528 4.640 0.006 0.000 0.193 685 D C 1.783 178.110 176.300 0.044 0.000 0.998 685 D CA 1.561 55.586 54.000 0.041 0.000 0.836 685 D CB -0.460 40.361 40.800 0.036 0.000 0.951 685 D HN 0.548 nan 8.370 nan 0.000 0.449 686 L N 0.173 121.438 121.223 0.069 0.000 2.083 686 L HA -0.075 4.269 4.340 0.006 0.000 0.209 686 L C 2.554 179.460 176.870 0.060 0.000 1.083 686 L CA 1.355 56.240 54.840 0.074 0.000 0.752 686 L CB -0.708 41.432 42.059 0.136 0.000 0.899 686 L HN 0.115 nan 8.230 nan 0.000 0.433 687 G N -0.411 108.433 108.800 0.074 0.000 2.421 687 G HA2 -0.289 3.675 3.960 0.006 0.000 0.216 687 G HA3 -0.289 3.675 3.960 0.006 0.000 0.216 687 G C 1.730 176.687 174.900 0.095 0.000 1.171 687 G CA 0.691 45.849 45.100 0.097 0.000 0.775 687 G HN 0.240 nan 8.290 nan 0.000 0.543 688 R N -0.157 120.366 120.500 0.037 0.000 2.083 688 R HA 0.023 4.366 4.340 0.006 0.000 0.237 688 R C 2.628 178.914 176.300 -0.023 0.000 1.137 688 R CA 1.234 57.338 56.100 0.006 0.000 0.951 688 R CB -0.364 29.944 30.300 0.013 0.000 0.851 688 R HN 0.399 nan 8.270 nan 0.000 0.434 689 L N -0.135 121.079 121.223 -0.014 0.000 2.046 689 L HA -0.155 4.189 4.340 0.006 0.000 0.208 689 L C 2.528 179.362 176.870 -0.060 0.000 1.077 689 L CA 1.304 56.127 54.840 -0.029 0.000 0.747 689 L CB -0.340 41.712 42.059 -0.012 0.000 0.896 689 L HN 0.183 nan 8.230 nan 0.000 0.432 690 S N -1.289 114.370 115.700 -0.068 0.000 2.356 690 S HA -0.179 4.294 4.470 0.006 0.000 0.223 690 S C 1.922 176.355 174.600 -0.277 0.000 1.032 690 S CA 1.294 59.406 58.200 -0.147 0.000 1.005 690 S CB -0.355 62.742 63.200 -0.171 0.000 0.867 690 S HN 0.304 nan 8.310 nan 0.000 0.449 691 Y N 0.901 120.958 120.300 -0.405 0.000 2.184 691 Y HA 0.007 4.560 4.550 0.006 0.000 0.290 691 Y C 2.645 177.971 175.900 -0.956 0.000 1.129 691 Y CA 0.939 58.527 58.100 -0.854 0.000 1.144 691 Y CB -0.248 37.503 38.460 -1.180 0.000 0.995 691 Y HN 0.146 nan 8.280 nan 0.000 0.513 692 M N -0.586 118.788 119.600 -0.377 0.000 2.108 692 M HA -0.227 4.256 4.480 0.006 0.000 0.261 692 M C 2.401 178.686 176.300 -0.025 0.000 1.066 692 M CA 1.723 56.985 55.300 -0.064 0.000 1.107 692 M CB -1.304 31.291 32.600 -0.007 0.000 1.356 692 M HN 0.349 nan 8.290 nan 0.000 0.406 693 A N -1.265 121.514 122.820 -0.068 0.000 1.930 693 A HA -0.222 4.102 4.320 0.006 0.000 0.217 693 A C 2.080 179.654 177.584 -0.016 0.000 1.175 693 A CA 1.374 53.393 52.037 -0.029 0.000 0.627 693 A CB -1.047 17.938 19.000 -0.025 0.000 0.815 693 A HN 0.539 nan 8.150 nan 0.000 0.443 694 Y N -0.810 119.375 120.300 -0.192 0.000 2.163 694 Y HA -0.208 4.346 4.550 0.006 0.000 0.288 694 Y C 2.189 178.075 175.900 -0.024 0.000 1.136 694 Y CA 1.752 59.752 58.100 -0.168 0.000 1.147 694 Y CB -0.296 37.968 38.460 -0.327 0.000 0.987 694 Y HN 0.434 nan 8.280 nan 0.000 0.509 695 W N 1.110 122.387 121.300 -0.038 0.000 2.381 695 W HA -0.098 4.566 4.660 0.006 0.000 0.301 695 W C 2.222 178.627 176.519 -0.190 0.000 1.205 695 W CA 1.285 58.547 57.345 -0.138 0.000 1.285 695 W CB -0.958 28.528 29.460 0.044 0.000 1.133 695 W HN 0.133 nan 8.180 nan 0.000 0.521 696 K N 0.690 121.148 120.400 0.097 0.000 2.044 696 K HA -0.201 4.123 4.320 0.006 0.000 0.210 696 K C 2.214 178.676 176.600 -0.229 0.000 1.049 696 K CA 2.512 58.770 56.287 -0.049 0.000 0.927 696 K CB -0.724 31.745 32.500 -0.052 0.000 0.713 696 K HN 0.085 nan 8.250 nan 0.000 0.443 697 S N 0.702 116.241 115.700 -0.268 0.000 2.383 697 S HA -0.086 4.388 4.470 0.006 0.000 0.227 697 S C 2.205 176.678 174.600 -0.212 0.000 1.026 697 S CA 1.058 59.050 58.200 -0.347 0.000 0.981 697 S CB -0.551 62.620 63.200 -0.048 0.000 0.818 697 S HN 0.039 nan 8.310 nan 0.000 0.472 698 V N 2.043 121.785 119.914 -0.288 0.000 2.343 698 V HA -0.101 4.023 4.120 0.006 0.000 0.247 698 V C 2.470 178.484 176.094 -0.134 0.000 1.051 698 V CA 1.859 64.003 62.300 -0.260 0.000 1.036 698 V CB -0.690 30.857 31.823 -0.461 0.000 0.654 698 V HN 0.492 nan 8.190 nan 0.000 0.451 699 I N -0.573 119.922 120.570 -0.126 0.000 2.202 699 I HA -0.225 3.949 4.170 0.006 0.000 0.242 699 I C 2.285 178.370 176.117 -0.054 0.000 1.091 699 I CA 1.488 62.743 61.300 -0.075 0.000 1.368 699 I CB -0.272 37.693 38.000 -0.059 0.000 1.058 699 I HN 0.241 nan 8.210 nan 0.000 0.410 700 L N 0.222 121.378 121.223 -0.112 0.000 2.046 700 L HA -0.217 4.127 4.340 0.006 0.000 0.208 700 L C 2.395 179.303 176.870 0.063 0.000 1.077 700 L CA 1.538 56.333 54.840 -0.076 0.000 0.747 700 L CB -0.608 41.291 42.059 -0.267 0.000 0.896 700 L HN 0.245 nan 8.230 nan 0.000 0.432 701 E N -1.035 119.219 120.200 0.091 0.000 2.152 701 E HA -0.210 4.144 4.350 0.006 0.000 0.192 701 E C 2.300 179.085 176.600 0.308 0.000 0.983 701 E CA 1.220 57.755 56.400 0.225 0.000 0.818 701 E CB -0.168 29.671 29.700 0.232 0.000 0.758 701 E HN 0.481 nan 8.360 nan 0.000 0.467 702 C N 0.501 119.900 119.300 0.165 0.000 2.453 702 C HA -0.049 4.414 4.460 0.006 0.000 0.277 702 C C 2.454 177.518 174.990 0.124 0.000 1.262 702 C CA 0.475 59.580 59.018 0.144 0.000 1.718 702 C CB -0.923 26.845 27.740 0.046 0.000 2.031 702 C HN 0.382 nan 8.230 nan 0.000 0.480 703 L N -0.419 120.849 121.223 0.076 0.000 2.012 703 L HA -0.174 4.170 4.340 0.006 0.000 0.210 703 L C 2.519 179.411 176.870 0.036 0.000 1.073 703 L CA 2.265 57.131 54.840 0.044 0.000 0.748 703 L CB -1.067 41.008 42.059 0.026 0.000 0.891 703 L HN 0.455 nan 8.230 nan 0.000 0.431 704 Y N 0.596 120.855 120.300 -0.069 0.000 2.151 704 Y HA -0.325 4.229 4.550 0.006 0.000 0.284 704 Y C 2.316 178.074 175.900 -0.237 0.000 1.166 704 Y CA 2.085 60.075 58.100 -0.183 0.000 1.163 704 Y CB -0.279 38.003 38.460 -0.296 0.000 0.974 704 Y HN 0.259 nan 8.280 nan 0.000 0.511 705 H N -1.087 118.045 119.070 0.103 0.000 2.539 705 H HA 0.181 4.741 4.556 0.006 0.000 0.269 705 H C 0.562 175.875 175.328 -0.026 0.000 0.980 705 H CA -0.051 56.018 56.048 0.034 0.000 1.152 705 H CB 0.254 30.083 29.762 0.113 0.000 1.407 705 H HN 0.235 nan 8.280 nan 0.000 0.564 713 I N 3.983 124.537 120.570 -0.026 0.000 2.333 713 I HA -0.047 4.126 4.170 0.006 0.000 0.246 713 I C 2.510 178.605 176.117 -0.036 0.000 1.106 713 I CA 1.317 62.596 61.300 -0.035 0.000 1.411 713 I CB -0.204 37.773 38.000 -0.039 0.000 1.082 713 I HN 0.837 nan 8.210 nan 0.000 0.420 714 K N 1.528 121.912 120.400 -0.027 0.000 2.097 714 K HA -0.239 4.085 4.320 0.006 0.000 0.206 714 K C 2.153 178.741 176.600 -0.020 0.000 1.049 714 K CA 1.573 57.847 56.287 -0.023 0.000 0.933 714 K CB -0.147 32.342 32.500 -0.017 0.000 0.717 714 K HN -0.024 nan 8.250 nan 0.000 0.442 715 K N 1.004 121.393 120.400 -0.018 0.000 2.025 715 K HA -0.093 4.231 4.320 0.006 0.000 0.207 715 K C 2.027 178.616 176.600 -0.018 0.000 1.049 715 K CA 1.011 57.290 56.287 -0.014 0.000 0.933 715 K CB -0.516 31.977 32.500 -0.011 0.000 0.714 715 K HN 0.185 nan 8.250 nan 0.000 0.438 716 L N 0.843 122.051 121.223 -0.025 0.000 2.043 716 L HA -0.168 4.176 4.340 0.006 0.000 0.212 716 L C 2.344 179.187 176.870 -0.045 0.000 1.075 716 L CA 2.118 56.937 54.840 -0.035 0.000 0.752 716 L CB -1.305 40.727 42.059 -0.044 0.000 0.891 716 L HN 0.371 nan 8.230 nan 0.000 0.432 717 S N -1.183 114.491 115.700 -0.044 0.000 2.368 717 S HA -0.204 4.270 4.470 0.006 0.000 0.225 717 S C 2.048 176.636 174.600 -0.019 0.000 1.030 717 S CA 1.365 59.539 58.200 -0.042 0.000 0.999 717 S CB -0.096 63.081 63.200 -0.037 0.000 0.844 717 S HN 0.500 nan 8.310 nan 0.000 0.459 718 K N 0.439 120.832 120.400 -0.011 0.000 2.097 718 K HA 0.077 4.401 4.320 0.006 0.000 0.205 718 K C 1.968 178.570 176.600 0.003 0.000 1.050 718 K CA 1.128 57.415 56.287 0.001 0.000 0.938 718 K CB -0.292 32.209 32.500 0.001 0.000 0.718 718 K HN 0.379 nan 8.250 nan 0.000 0.442 719 L N 0.076 121.296 121.223 -0.006 0.000 2.465 719 L HA -0.098 4.246 4.340 0.006 0.000 0.224 719 L C 1.985 178.851 176.870 -0.007 0.000 1.145 719 L CA 0.847 55.684 54.840 -0.005 0.000 0.834 719 L CB 0.028 42.082 42.059 -0.009 0.000 0.944 719 L HN 0.193 nan 8.230 nan 0.000 0.451 720 T N -2.369 112.175 114.554 -0.016 0.000 3.010 720 T HA 0.205 4.559 4.350 0.006 0.000 0.253 720 T C 1.218 175.904 174.700 -0.023 0.000 0.939 720 T CA 0.678 62.754 62.100 -0.039 0.000 0.910 720 T CB 0.647 69.465 68.868 -0.083 0.000 1.226 720 T HN 0.393 nan 8.240 nan 0.000 0.508 721 G N 1.801 110.611 108.800 0.017 0.000 2.212 721 G HA2 -0.225 3.739 3.960 0.006 0.000 0.266 721 G HA3 -0.225 3.739 3.960 0.006 0.000 0.266 721 G C 0.186 175.178 174.900 0.152 0.000 0.978 721 G CA 0.366 45.536 45.100 0.117 0.000 0.632 721 G HN 0.598 nan 8.290 nan 0.000 0.537 722 I N 2.114 122.619 120.570 -0.109 0.000 2.556 722 I HA 0.269 4.443 4.170 0.006 0.000 0.284 722 I C 1.897 177.979 176.117 -0.058 0.000 1.114 722 I CA -0.424 60.771 61.300 -0.174 0.000 1.418 722 I CB 0.507 38.300 38.000 -0.345 0.000 1.394 722 I HN 0.464 nan 8.210 nan 0.000 0.552 723 C N 6.027 125.327 119.300 -0.001 0.000 2.656 723 C HA 0.263 4.727 4.460 0.006 0.000 0.391 723 C C -1.004 173.923 174.990 -0.104 0.000 1.300 723 C CA -1.086 57.919 59.018 -0.023 0.000 2.302 723 C CB 0.487 28.240 27.740 0.021 0.000 2.655 723 C HN 0.629 nan 8.230 nan 0.000 0.656 724 P HA -0.194 nan 4.420 nan 0.000 0.216 724 P C 1.792 179.023 177.300 -0.115 0.000 1.154 724 P CA 2.022 65.070 63.100 -0.086 0.000 0.865 724 P CB -0.074 31.594 31.700 -0.053 0.000 0.789 725 Q N 0.107 119.841 119.800 -0.110 0.000 2.061 725 Q HA -0.194 4.149 4.340 0.006 0.000 0.204 725 Q C 1.612 177.488 176.000 -0.208 0.000 0.984 725 Q CA 2.004 57.736 55.803 -0.120 0.000 0.846 725 Q CB -1.116 27.574 28.738 -0.080 0.000 0.902 725 Q HN 0.180 nan 8.270 nan 0.000 0.421 726 D N -0.505 119.684 120.400 -0.352 0.000 2.183 726 D HA -0.058 4.585 4.640 0.006 0.000 0.203 726 D C 1.909 177.840 176.300 -0.615 0.000 0.969 726 D CA 0.907 54.471 54.000 -0.725 0.000 0.842 726 D CB -0.059 39.978 40.800 -1.272 0.000 0.957 726 D HN 0.363 nan 8.370 nan 0.000 0.484 727 I N 0.914 121.243 120.570 -0.401 0.000 2.179 727 I HA -0.238 3.936 4.170 0.006 0.000 0.242 727 I C 2.325 178.361 176.117 -0.136 0.000 1.088 727 I CA 1.083 62.237 61.300 -0.243 0.000 1.357 727 I CB -0.307 37.589 38.000 -0.174 0.000 1.051 727 I HN -0.049 nan 8.210 nan 0.000 0.409 728 T N 0.072 114.556 114.554 -0.116 0.000 2.684 728 T HA -0.191 4.163 4.350 0.006 0.000 0.267 728 T C 2.071 176.764 174.700 -0.011 0.000 1.036 728 T CA 1.958 64.024 62.100 -0.057 0.000 1.148 728 T CB -0.366 68.465 68.868 -0.062 0.000 0.863 728 T HN 0.538 nan 8.240 nan 0.000 0.436 729 S N 0.915 116.599 115.700 -0.026 0.000 2.406 729 S HA -0.095 4.379 4.470 0.006 0.000 0.228 729 S C 2.122 176.869 174.600 0.246 0.000 1.020 729 S CA 1.327 59.577 58.200 0.083 0.000 0.965 729 S CB -0.883 62.364 63.200 0.078 0.000 0.798 729 S HN 0.445 nan 8.310 nan 0.000 0.488 730 T N 3.109 117.742 114.554 0.133 0.000 2.777 730 T HA 0.145 4.498 4.350 0.006 0.000 0.266 730 T C 1.727 176.515 174.700 0.147 0.000 1.040 730 T CA 1.331 63.547 62.100 0.193 0.000 1.141 730 T CB -0.513 68.430 68.868 0.125 0.000 0.868 730 T HN 0.295 nan 8.240 nan 0.000 0.444 731 L N 0.311 121.577 121.223 0.072 0.000 2.083 731 L HA -0.160 4.184 4.340 0.006 0.000 0.209 731 L C 2.712 179.616 176.870 0.058 0.000 1.083 731 L CA 1.468 56.335 54.840 0.046 0.000 0.752 731 L CB -0.669 41.400 42.059 0.016 0.000 0.899 731 L HN 0.448 nan 8.230 nan 0.000 0.433 732 H N -0.432 118.629 119.070 -0.015 0.000 2.321 732 H HA -0.194 4.366 4.556 0.006 0.000 0.300 732 H C 2.211 177.491 175.328 -0.081 0.000 1.087 732 H CA 1.803 57.808 56.048 -0.072 0.000 1.319 732 H CB 0.010 29.691 29.762 -0.135 0.000 1.379 732 H HN 0.410 nan 8.280 nan 0.000 0.501 733 H N 0.432 119.534 119.070 0.054 0.000 2.456 733 H HA -0.070 4.490 4.556 0.006 0.000 0.296 733 H C 2.158 177.464 175.328 -0.036 0.000 1.079 733 H CA 1.045 57.102 56.048 0.014 0.000 1.322 733 H CB 0.131 29.953 29.762 0.100 0.000 1.388 733 H HN 0.351 nan 8.280 nan 0.000 0.538 734 L N 1.338 122.605 121.223 0.073 0.000 2.612 734 L HA 0.043 4.387 4.340 0.006 0.000 0.230 734 L C 0.582 177.431 176.870 -0.035 0.000 1.140 734 L CA -0.026 54.826 54.840 0.019 0.000 0.896 734 L CB 0.065 42.136 42.059 0.020 0.000 1.065 734 L HN 0.148 nan 8.230 nan 0.000 0.447 735 R N -0.754 119.684 120.500 -0.104 0.000 3.266 735 R HA -0.248 4.096 4.340 0.006 0.000 0.245 735 R C 0.157 176.415 176.300 -0.069 0.000 0.941 735 R CA 0.955 56.975 56.100 -0.133 0.000 0.638 735 R CB -2.510 27.716 30.300 -0.123 0.000 1.019 735 R HN 0.500 nan 8.270 nan 0.000 0.462 736 M N -0.109 119.463 119.600 -0.046 0.000 2.496 736 M HA 0.212 4.695 4.480 0.006 0.000 0.330 736 M C 0.057 176.350 176.300 -0.013 0.000 1.133 736 M CA -0.345 54.941 55.300 -0.023 0.000 0.964 736 M CB 0.509 33.101 32.600 -0.014 0.000 1.401 736 M HN 0.275 nan 8.290 nan 0.000 0.520 748 R N 5.095 125.589 120.500 -0.010 0.000 2.265 748 R HA 0.500 4.844 4.340 0.006 0.000 0.314 748 R C -0.301 175.996 176.300 -0.005 0.000 1.053 748 R CA -0.556 55.539 56.100 -0.007 0.000 0.931 748 R CB 0.967 31.262 30.300 -0.009 0.000 1.024 748 R HN 0.402 nan 8.270 nan 0.000 0.457 749 R N 2.778 123.277 120.500 -0.001 0.000 2.369 749 R HA 0.056 4.400 4.340 0.006 0.000 0.310 749 R C 0.426 176.733 176.300 0.012 0.000 1.141 749 R CA -0.450 55.652 56.100 0.002 0.000 1.116 749 R CB 0.829 31.129 30.300 -0.001 0.000 1.135 749 R HN 0.568 nan 8.270 nan 0.000 0.529 750 E N 1.843 122.050 120.200 0.012 0.000 2.058 750 E HA -0.239 4.115 4.350 0.006 0.000 0.194 750 E C 1.519 178.140 176.600 0.034 0.000 0.997 750 E CA 1.450 57.863 56.400 0.022 0.000 0.801 750 E CB 0.211 29.919 29.700 0.012 0.000 0.746 750 E HN 0.283 nan 8.360 nan 0.000 0.450 751 K N 0.725 121.139 120.400 0.024 0.000 2.074 751 K HA -0.170 4.154 4.320 0.006 0.000 0.209 751 K C 2.133 178.752 176.600 0.032 0.000 1.048 751 K CA 0.920 57.222 56.287 0.024 0.000 0.926 751 K CB -0.417 32.092 32.500 0.015 0.000 0.713 751 K HN 0.045 nan 8.250 nan 0.000 0.444 752 L N 0.626 121.867 121.223 0.030 0.000 2.056 752 L HA -0.016 4.328 4.340 0.006 0.000 0.207 752 L C 1.884 178.790 176.870 0.059 0.000 1.078 752 L CA 1.478 56.340 54.840 0.035 0.000 0.749 752 L CB -0.266 41.805 42.059 0.019 0.000 0.901 752 L HN 0.272 nan 8.230 nan 0.000 0.433 753 I N -0.749 119.859 120.570 0.063 0.000 2.127 753 I HA -0.315 3.859 4.170 0.006 0.000 0.241 753 I C 2.484 178.669 176.117 0.112 0.000 1.075 753 I CA 1.044 62.405 61.300 0.101 0.000 1.334 753 I CB -0.525 37.542 38.000 0.113 0.000 1.040 753 I HN 0.348 nan 8.210 nan 0.000 0.405 754 Q N 0.557 120.415 119.800 0.096 0.000 2.050 754 Q HA -0.210 4.134 4.340 0.006 0.000 0.202 754 Q C 1.853 177.857 176.000 0.007 0.000 0.980 754 Q CA 1.564 57.405 55.803 0.065 0.000 0.840 754 Q CB -0.682 28.097 28.738 0.068 0.000 0.898 754 Q HN 0.531 nan 8.270 nan 0.000 0.424 755 D N -0.168 120.248 120.400 0.027 0.000 2.117 755 D HA -0.152 4.492 4.640 0.006 0.000 0.197 755 D C 1.929 178.234 176.300 0.008 0.000 0.987 755 D CA 1.326 55.334 54.000 0.013 0.000 0.829 755 D CB -0.286 40.530 40.800 0.026 0.000 0.961 755 D HN 0.422 nan 8.370 nan 0.000 0.460 756 H N -0.026 119.016 119.070 -0.045 0.000 2.353 756 H HA -0.072 4.488 4.556 0.006 0.000 0.300 756 H C 1.913 177.183 175.328 -0.098 0.000 1.090 756 H CA 1.465 57.478 56.048 -0.057 0.000 1.327 756 H CB -0.104 29.632 29.762 -0.045 0.000 1.383 756 H HN -0.097 nan 8.280 nan 0.000 0.508 757 M N 0.163 119.617 119.600 -0.243 0.000 2.279 757 M HA 0.008 4.492 4.480 0.006 0.000 0.264 757 M C 2.305 178.423 176.300 -0.304 0.000 1.062 757 M CA 1.452 56.517 55.300 -0.392 0.000 1.099 757 M CB -0.544 31.714 32.600 -0.570 0.000 1.394 757 M HN 0.482 nan 8.290 nan 0.000 0.426 758 A N -0.853 121.848 122.820 -0.199 0.000 1.930 758 A HA -0.145 4.178 4.320 0.006 0.000 0.215 758 A C 2.206 179.707 177.584 -0.138 0.000 1.176 758 A CA 1.564 53.520 52.037 -0.136 0.000 0.632 758 A CB -0.600 18.353 19.000 -0.079 0.000 0.819 758 A HN 0.484 nan 8.150 nan 0.000 0.445 759 K N -0.601 119.702 120.400 -0.162 0.000 2.009 759 K HA -0.125 4.199 4.320 0.006 0.000 0.210 759 K C 0.787 177.278 176.600 -0.181 0.000 1.049 759 K CA 0.859 57.059 56.287 -0.146 0.000 0.929 759 K CB -0.494 31.934 32.500 -0.119 0.000 0.714 759 K HN 0.364 nan 8.250 nan 0.000 0.440 760 L N 1.639 122.679 121.223 -0.306 0.000 2.473 760 L HA -0.070 4.273 4.340 0.006 0.000 0.268 760 L C 0.432 177.200 176.870 -0.169 0.000 1.215 760 L CA 1.113 55.806 54.840 -0.244 0.000 0.823 760 L CB 0.536 42.394 42.059 -0.335 0.000 1.099 760 L HN 0.592 nan 8.230 nan 0.000 0.483 761 Q N -0.293 119.441 119.800 -0.109 0.000 2.325 761 Q HA -0.245 4.099 4.340 0.006 0.000 0.153 761 Q C -0.197 175.767 176.000 -0.061 0.000 0.593 761 Q CA 1.460 57.217 55.803 -0.076 0.000 1.337 761 Q CB -1.288 27.399 28.738 -0.086 0.000 1.265 761 Q HN 0.601 nan 8.270 nan 0.000 0.987 766 P HA 0.006 nan 4.420 nan 0.000 0.223 766 P C 0.123 177.420 177.300 -0.005 0.000 1.151 766 P CA 0.546 63.641 63.100 -0.009 0.000 0.787 766 P CB 0.449 32.132 31.700 -0.029 0.000 0.788 767 V N 1.306 121.199 119.914 -0.034 0.000 2.334 767 V HA 0.428 4.552 4.120 0.006 0.000 0.281 767 V C -0.719 175.500 176.094 0.208 0.000 1.016 767 V CA -0.429 61.863 62.300 -0.013 0.000 0.832 767 V CB 1.136 32.795 31.823 -0.273 0.000 0.999 767 V HN -0.023 nan 8.190 nan 0.000 0.439 768 D N 3.120 123.736 120.400 0.359 0.000 2.977 768 D HA 0.400 5.043 4.640 0.006 0.000 0.220 768 D C -0.783 175.762 176.300 0.408 0.000 1.267 768 D CA -0.337 53.872 54.000 0.349 0.000 0.884 768 D CB 2.455 43.365 40.800 0.183 0.000 1.667 768 D HN 0.267 nan 8.370 nan 0.000 0.536 769 V N 3.307 123.315 119.914 0.157 0.000 2.479 769 V HA 0.190 4.313 4.120 0.006 0.000 0.281 769 V C 0.183 176.382 176.094 0.175 0.000 1.031 769 V CA 0.083 62.395 62.300 0.020 0.000 1.038 769 V CB 1.017 32.636 31.823 -0.341 0.000 0.981 769 V HN 0.514 nan 8.190 nan 0.000 0.478 770 D N 7.075 127.691 120.400 0.361 0.000 2.427 770 D HA 0.347 4.991 4.640 0.006 0.000 0.226 770 D C -1.694 174.790 176.300 0.308 0.000 1.076 770 D CA -2.174 51.993 54.000 0.278 0.000 0.849 770 D CB 2.258 43.208 40.800 0.251 0.000 1.052 770 D HN 0.198 nan 8.370 nan 0.000 0.515 771 P HA -0.105 nan 4.420 nan 0.000 0.219 771 P C 0.687 178.077 177.300 0.150 0.000 1.146 771 P CA 0.974 64.157 63.100 0.139 0.000 0.808 771 P CB 0.391 32.133 31.700 0.069 0.000 0.779 772 E N -1.609 118.665 120.200 0.123 0.000 2.418 772 E HA -0.069 4.285 4.350 0.006 0.000 0.197 772 E C 0.997 177.642 176.600 0.074 0.000 1.026 772 E CA 0.512 56.965 56.400 0.087 0.000 0.862 772 E CB -0.343 29.392 29.700 0.059 0.000 0.799 772 E HN 0.286 nan 8.360 nan 0.000 0.518 773 C N 0.925 120.276 119.300 0.086 0.000 2.626 773 C HA 0.189 4.652 4.460 0.006 0.000 0.266 773 C C 0.986 175.977 174.990 0.002 0.000 1.317 773 C CA -0.596 58.373 59.018 -0.082 0.000 1.716 773 C CB -0.862 26.647 27.740 -0.385 0.000 1.819 773 C HN 0.343 nan 8.230 nan 0.000 0.578 774 L N 2.717 124.091 121.223 0.253 0.000 2.313 774 L HA 0.243 4.587 4.340 0.006 0.000 0.282 774 L C -0.032 176.978 176.870 0.234 0.000 1.092 774 L CA 0.309 55.358 54.840 0.349 0.000 0.831 774 L CB 0.394 42.637 42.059 0.306 0.000 1.159 774 L HN 0.355 nan 8.230 nan 0.000 0.442 775 R N 4.402 125.048 120.500 0.243 0.000 3.256 775 R HA 0.269 4.613 4.340 0.006 0.000 0.263 775 R C -0.998 175.486 176.300 0.308 0.000 1.388 775 R CA -0.389 55.829 56.100 0.197 0.000 1.580 775 R CB 0.327 30.696 30.300 0.116 0.000 1.255 775 R HN 0.490 nan 8.270 nan 0.000 0.640 776 W N 0.000 121.350 121.300 0.083 0.000 2.388 776 W HA 0.000 4.664 4.660 0.006 0.000 0.303 776 W CA 0.000 57.397 57.345 0.086 0.000 1.226 776 W CB 0.000 29.530 29.460 0.116 0.000 1.126 776 W HN 0.000 nan 8.180 nan 0.000 0.535