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 3no0_1_C DATA FIRST_RESID 494 DATA SEQUENCE GSITVAVLQD GSIIPVEELP LEKAPVVNIL RVPFTEGLFL VSNRGRVYWI DATA SEQUENCE AGSQALQGSK VSLKSREEKI VGAFIREKFG NRLLLATKKG YVKKIPLAEF DATA SEQUENCE EYKAQGMPII KLTEGDEVVS IASSVDETHI LLFTKKGRVA RFSVREVPPS DATA SEQUENCE TPGARGVQGI KLEKNDETSG LRIWNGEPYL LVITAKGRVK KISHEEIPKT DATA SEQUENCE NRGVKGTEVS GTKDTLVDLI PIKEEVELLI TTKNGKAFYD KINQKDIPLS DATA SEQUENCE TKKSIPRTRW KLEDDEIIKV VIKKSE 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 494 G HA2 0.000 nan 3.960 nan 0.000 0.244 494 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 494 G C 0.000 174.131 174.900 -1.282 0.000 0.946 494 G CA 0.000 44.773 45.100 -0.545 0.000 0.502 495 S N -0.772 114.159 115.700 -1.283 0.000 2.587 495 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 495 S C -1.701 172.662 174.600 -0.395 0.000 1.154 495 S CA -0.766 56.886 58.200 -0.913 0.000 0.824 495 S CB 1.939 64.907 63.200 -0.386 0.000 1.118 495 S HN 0.491 nan 8.310 nan 0.000 0.462 496 I N 1.164 121.684 120.570 -0.082 0.000 2.619 496 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 496 I C -0.655 175.485 176.117 0.039 0.000 1.100 496 I CA -0.555 60.789 61.300 0.073 0.000 1.043 496 I CB 2.742 40.873 38.000 0.218 0.000 1.239 496 I HN 0.712 nan 8.210 nan 0.000 0.420 497 T N 5.662 120.233 114.554 0.027 0.000 2.728 497 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 497 T C -0.195 174.523 174.700 0.030 0.000 0.940 497 T CA -0.451 61.661 62.100 0.021 0.000 1.013 497 T CB 0.656 69.528 68.868 0.007 0.000 0.912 497 T HN 0.388 nan 8.240 nan 0.000 0.484 498 V N 0.879 120.813 119.914 0.034 0.000 2.769 498 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 498 V C -0.025 176.084 176.094 0.024 0.000 1.061 498 V CA -1.598 60.719 62.300 0.030 0.000 0.931 498 V CB 1.429 33.272 31.823 0.033 0.000 1.010 498 V HN 0.908 nan 8.190 nan 0.000 0.433 499 A N 3.384 126.214 122.820 0.017 0.000 2.331 499 A HA 0.750 5.070 4.320 -0.000 0.000 0.283 499 A C -0.230 177.358 177.584 0.007 0.000 1.142 499 A CA -0.506 51.538 52.037 0.013 0.000 0.812 499 A CB 0.883 19.888 19.000 0.009 0.000 1.074 499 A HN 1.266 nan 8.150 nan 0.000 0.497 500 V N 4.410 124.328 119.914 0.007 0.000 2.394 500 V HA 0.348 4.467 4.120 -0.000 0.000 0.282 500 V C 0.124 176.214 176.094 -0.006 0.000 1.031 500 V CA -0.180 62.118 62.300 -0.003 0.000 0.881 500 V CB 0.850 32.675 31.823 0.004 0.000 0.982 500 V HN 0.767 nan 8.190 nan 0.000 0.451 501 L N 3.344 124.556 121.223 -0.018 0.000 2.365 501 L HA 0.448 4.788 4.340 -0.000 0.000 0.267 501 L C 1.426 178.280 176.870 -0.026 0.000 1.033 501 L CA -0.664 54.165 54.840 -0.019 0.000 0.802 501 L CB 1.149 43.195 42.059 -0.021 0.000 1.267 501 L HN 0.574 nan 8.230 nan 0.000 0.457 502 Q N 0.662 120.450 119.800 -0.020 0.000 2.135 502 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 502 Q C 0.836 176.811 176.000 -0.042 0.000 0.981 502 Q CA 1.795 57.586 55.803 -0.021 0.000 0.856 502 Q CB -0.046 28.685 28.738 -0.012 0.000 0.902 502 Q HN 0.735 nan 8.270 nan 0.000 0.425 503 D N -1.410 118.961 120.400 -0.048 0.000 2.336 503 D HA 0.030 4.669 4.640 -0.000 0.000 0.229 503 D C 1.017 177.255 176.300 -0.103 0.000 1.061 503 D CA 0.827 54.787 54.000 -0.067 0.000 0.875 503 D CB 0.045 40.814 40.800 -0.052 0.000 0.904 503 D HN 0.308 nan 8.370 nan 0.000 0.525 504 G N -0.527 108.206 108.800 -0.112 0.000 2.175 504 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 504 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 504 G C 0.294 175.125 174.900 -0.116 0.000 0.982 504 G CA 0.160 45.168 45.100 -0.154 0.000 0.641 504 G HN 0.415 nan 8.290 nan 0.000 0.527 505 S N 0.021 115.673 115.700 -0.080 0.000 2.562 505 S HA 0.586 5.056 4.470 -0.000 0.000 0.281 505 S C 0.349 174.920 174.600 -0.048 0.000 1.333 505 S CA 0.250 58.414 58.200 -0.061 0.000 1.052 505 S CB 1.045 64.219 63.200 -0.044 0.000 0.884 505 S HN 0.420 nan 8.310 nan 0.000 0.506 506 I N 3.751 124.296 120.570 -0.043 0.000 2.439 506 I HA 0.468 4.637 4.170 -0.000 0.000 0.283 506 I C -0.801 175.307 176.117 -0.015 0.000 1.023 506 I CA -0.113 61.171 61.300 -0.027 0.000 1.100 506 I CB 0.913 38.895 38.000 -0.031 0.000 1.238 506 I HN 0.424 nan 8.210 nan 0.000 0.445 507 I N 7.370 127.937 120.570 -0.005 0.000 2.569 507 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 507 I C -2.530 173.593 176.117 0.010 0.000 1.088 507 I CA -2.211 59.088 61.300 -0.001 0.000 1.047 507 I CB 2.620 40.617 38.000 -0.005 0.000 1.237 507 I HN 0.185 nan 8.210 nan 0.000 0.421 508 P HA -0.029 nan 4.420 nan 0.000 0.263 508 P C 1.046 178.356 177.300 0.016 0.000 1.175 508 P CA 0.091 63.204 63.100 0.023 0.000 0.761 508 P CB 0.678 32.394 31.700 0.026 0.000 0.794 509 V N 3.739 123.663 119.914 0.017 0.000 2.324 509 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 509 V C 2.091 178.193 176.094 0.012 0.000 1.060 509 V CA 2.279 64.587 62.300 0.013 0.000 1.042 509 V CB -1.062 30.767 31.823 0.011 0.000 0.650 509 V HN 0.697 nan 8.190 nan 0.000 0.450 510 E N 0.479 120.686 120.200 0.012 0.000 2.511 510 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 510 E C 1.113 177.719 176.600 0.010 0.000 1.066 510 E CA 0.772 57.179 56.400 0.010 0.000 0.871 510 E CB -0.120 29.586 29.700 0.010 0.000 0.863 510 E HN 0.738 nan 8.360 nan 0.000 0.520 511 E N 0.741 120.947 120.200 0.009 0.000 2.548 511 E HA 0.246 4.596 4.350 -0.000 0.000 0.206 511 E C -0.093 176.510 176.600 0.005 0.000 1.005 511 E CA -0.299 56.105 56.400 0.007 0.000 0.951 511 E CB 0.502 30.205 29.700 0.006 0.000 1.035 511 E HN 0.181 nan 8.360 nan 0.000 0.470 512 L N 3.819 125.046 121.223 0.006 0.000 2.462 512 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 512 L C -1.632 175.240 176.870 0.005 0.000 1.166 512 L CA -1.398 53.445 54.840 0.005 0.000 0.880 512 L CB -0.077 41.987 42.059 0.008 0.000 1.142 512 L HN -0.030 nan 8.230 nan 0.000 0.473 513 P HA 0.051 nan 4.420 nan 0.000 0.276 513 P C 0.481 177.783 177.300 0.004 0.000 1.261 513 P CA -0.688 62.413 63.100 0.001 0.000 0.800 513 P CB 1.221 32.920 31.700 -0.002 0.000 1.066 514 L N 0.206 121.432 121.223 0.004 0.000 2.017 514 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 514 L C 0.791 177.664 176.870 0.005 0.000 1.073 514 L CA 1.887 56.731 54.840 0.006 0.000 0.745 514 L CB -0.769 41.293 42.059 0.005 0.000 0.894 514 L HN 0.302 nan 8.230 nan 0.000 0.432 515 E N 1.895 122.096 120.200 0.002 0.000 2.115 515 E HA 0.347 4.697 4.350 -0.000 0.000 0.282 515 E C -0.603 175.996 176.600 -0.002 0.000 0.987 515 E CA -0.123 56.278 56.400 0.001 0.000 0.797 515 E CB 0.865 30.564 29.700 -0.001 0.000 1.086 515 E HN 0.464 nan 8.360 nan 0.000 0.397 516 K N -0.496 119.904 120.400 -0.001 0.000 2.597 516 K HA 0.702 5.022 4.320 -0.000 0.000 0.282 516 K C -0.994 175.604 176.600 -0.003 0.000 0.975 516 K CA -1.002 55.283 56.287 -0.004 0.000 0.867 516 K CB 1.032 33.530 32.500 -0.002 0.000 1.465 516 K HN 0.259 nan 8.250 nan 0.000 0.417 517 A N 1.618 124.433 122.820 -0.008 0.000 2.406 517 A HA 0.458 4.778 4.320 -0.000 0.000 0.243 517 A C -2.264 175.318 177.584 -0.004 0.000 1.082 517 A CA -1.058 50.974 52.037 -0.008 0.000 0.786 517 A CB -0.598 18.392 19.000 -0.016 0.000 1.029 517 A HN 0.553 nan 8.150 nan 0.000 0.495 518 P HA 0.208 nan 4.420 nan 0.000 0.269 518 P C -0.552 176.747 177.300 -0.002 0.000 1.215 518 P CA -0.185 62.916 63.100 0.002 0.000 0.780 518 P CB 0.357 32.060 31.700 0.005 0.000 0.898 519 V N 2.837 122.750 119.914 -0.002 0.000 2.614 519 V HA -0.004 4.116 4.120 -0.000 0.000 0.291 519 V C 1.558 177.648 176.094 -0.006 0.000 1.049 519 V CA 0.231 62.528 62.300 -0.004 0.000 1.038 519 V CB 1.064 32.883 31.823 -0.006 0.000 0.980 519 V HN 0.363 nan 8.190 nan 0.000 0.481 520 V N 2.961 122.876 119.914 0.002 0.000 2.581 520 V HA 0.214 4.333 4.120 -0.000 0.000 0.240 520 V C 0.610 176.716 176.094 0.020 0.000 1.054 520 V CA 0.995 63.303 62.300 0.013 0.000 1.076 520 V CB -0.038 31.799 31.823 0.023 0.000 0.748 520 V HN 0.948 nan 8.190 nan 0.000 0.474 521 N N -1.415 117.299 118.700 0.024 0.000 2.961 521 N HA 0.462 5.202 4.740 -0.000 0.000 0.245 521 N C -1.888 173.642 175.510 0.033 0.000 1.404 521 N CA -0.470 52.602 53.050 0.036 0.000 0.880 521 N CB 2.038 40.565 38.487 0.067 0.000 1.461 521 N HN 0.053 nan 8.380 nan 0.000 0.510 522 I N 1.958 122.553 120.570 0.041 0.000 2.447 522 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 522 I C -0.832 175.316 176.117 0.051 0.000 1.023 522 I CA -0.515 60.808 61.300 0.039 0.000 1.083 522 I CB 1.724 39.743 38.000 0.031 0.000 1.245 522 I HN 0.268 nan 8.210 nan 0.000 0.434 523 L N 5.666 126.919 121.223 0.049 0.000 2.401 523 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 523 L C -0.200 176.697 176.870 0.044 0.000 0.991 523 L CA -0.716 54.160 54.840 0.059 0.000 0.818 523 L CB 2.558 44.663 42.059 0.076 0.000 1.321 523 L HN 0.526 nan 8.230 nan 0.000 0.413 524 R N 2.313 122.835 120.500 0.037 0.000 2.220 524 R HA 0.469 4.809 4.340 -0.000 0.000 0.340 524 R C -1.415 174.895 176.300 0.016 0.000 1.076 524 R CA -0.375 55.734 56.100 0.014 0.000 0.920 524 R CB 0.646 30.944 30.300 -0.002 0.000 1.062 524 R HN 0.418 nan 8.270 nan 0.000 0.469 525 V N 7.846 127.771 119.914 0.018 0.000 2.328 525 V HA 0.306 4.426 4.120 -0.000 0.000 0.278 525 V C -2.049 174.036 176.094 -0.015 0.000 1.021 525 V CA -2.315 60.009 62.300 0.039 0.000 0.838 525 V CB 1.337 33.209 31.823 0.081 0.000 0.999 525 V HN 0.771 nan 8.190 nan 0.000 0.447 526 P HA 0.115 nan 4.420 nan 0.000 0.267 526 P C 0.437 177.759 177.300 0.036 0.000 1.200 526 P CA -0.087 62.947 63.100 -0.110 0.000 0.772 526 P CB 0.356 32.038 31.700 -0.031 0.000 0.855 527 F N 0.276 120.252 119.950 0.043 0.000 2.408 527 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 527 F C 2.027 177.858 175.800 0.052 0.000 1.090 527 F CA 1.533 59.559 58.000 0.043 0.000 1.427 527 F CB -1.785 37.234 39.000 0.031 0.000 1.070 527 F HN 0.253 nan 8.300 nan 0.000 0.549 528 T N -3.236 111.443 114.554 0.209 0.000 3.163 528 T HA 0.238 4.588 4.350 -0.000 0.000 0.252 528 T C 0.333 175.109 174.700 0.127 0.000 1.056 528 T CA -0.167 62.018 62.100 0.142 0.000 0.947 528 T CB -0.188 68.738 68.868 0.096 0.000 1.016 528 T HN 0.145 nan 8.240 nan 0.000 0.554 529 E N 0.116 120.409 120.200 0.154 0.000 2.320 529 E HA 0.607 4.957 4.350 -0.000 0.000 0.264 529 E C -0.393 176.347 176.600 0.234 0.000 0.923 529 E CA -1.431 55.077 56.400 0.180 0.000 0.796 529 E CB 1.871 31.662 29.700 0.150 0.000 1.262 529 E HN 0.327 nan 8.360 nan 0.000 0.428 530 G N 0.936 109.928 108.800 0.321 0.000 2.332 530 G HA2 0.444 4.404 3.960 -0.000 0.000 0.310 530 G HA3 0.444 4.404 3.960 -0.000 0.000 0.310 530 G C -1.145 173.850 174.900 0.158 0.000 1.123 530 G CA -0.407 44.865 45.100 0.287 0.000 0.873 530 G HN 0.213 nan 8.290 nan 0.000 0.460 531 L N 2.588 123.817 121.223 0.010 0.000 2.264 531 L HA 0.700 5.040 4.340 -0.000 0.000 0.289 531 L C -1.211 175.477 176.870 -0.303 0.000 1.044 531 L CA -0.869 53.938 54.840 -0.055 0.000 0.807 531 L CB 0.352 42.405 42.059 -0.010 0.000 1.192 531 L HN 0.349 nan 8.230 nan 0.000 0.425 532 F N 5.439 125.142 119.950 -0.411 0.000 2.443 532 F HA 0.607 5.134 4.527 -0.000 0.000 0.335 532 F C -0.472 175.063 175.800 -0.442 0.000 1.104 532 F CA -0.571 57.104 58.000 -0.542 0.000 1.013 532 F CB 1.629 39.896 39.000 -1.222 0.000 1.136 532 F HN 0.227 nan 8.300 nan 0.000 0.470 533 L N 3.592 124.794 121.223 -0.035 0.000 2.365 533 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 533 L C -0.782 176.189 176.870 0.168 0.000 1.000 533 L CA -0.779 54.095 54.840 0.056 0.000 0.819 533 L CB 1.988 44.081 42.059 0.056 0.000 1.284 533 L HN 0.263 nan 8.230 nan 0.000 0.418 534 V N 1.359 121.367 119.914 0.158 0.000 2.495 534 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 534 V C 0.074 176.250 176.094 0.138 0.000 1.031 534 V CA -0.632 61.760 62.300 0.154 0.000 0.871 534 V CB 1.892 33.796 31.823 0.135 0.000 0.988 534 V HN 0.880 nan 8.190 nan 0.000 0.432 535 S N 2.847 118.640 115.700 0.154 0.000 2.722 535 S HA 0.276 4.746 4.470 -0.000 0.000 0.292 535 S C 1.077 175.720 174.600 0.073 0.000 1.135 535 S CA -0.246 58.027 58.200 0.122 0.000 1.003 535 S CB 1.177 64.487 63.200 0.182 0.000 1.067 535 S HN 0.815 nan 8.310 nan 0.000 0.546 536 N N 0.957 119.690 118.700 0.054 0.000 2.443 536 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 536 N C 0.751 176.279 175.510 0.031 0.000 1.037 536 N CA 0.630 53.703 53.050 0.037 0.000 0.896 536 N CB -0.452 38.052 38.487 0.029 0.000 0.959 536 N HN 0.501 nan 8.380 nan 0.000 0.442 537 R N -0.141 120.384 120.500 0.041 0.000 2.356 537 R HA 0.206 4.546 4.340 -0.000 0.000 0.234 537 R C 0.885 177.191 176.300 0.010 0.000 0.929 537 R CA 0.355 56.471 56.100 0.027 0.000 1.084 537 R CB -0.869 29.455 30.300 0.039 0.000 1.105 537 R HN 0.445 nan 8.270 nan 0.000 0.515 538 G N 1.743 110.548 108.800 0.008 0.000 2.160 538 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.251 538 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.251 538 G C -0.005 174.857 174.900 -0.062 0.000 1.008 538 G CA 0.135 45.216 45.100 -0.030 0.000 0.724 538 G HN 0.306 nan 8.290 nan 0.000 0.514 539 R N -0.919 119.564 120.500 -0.027 0.000 2.540 539 R HA 0.675 5.015 4.340 -0.000 0.000 0.287 539 R C -0.357 175.845 176.300 -0.164 0.000 0.980 539 R CA -0.623 55.400 56.100 -0.128 0.000 0.966 539 R CB 2.437 32.667 30.300 -0.116 0.000 1.106 539 R HN 0.231 nan 8.270 nan 0.000 0.480 540 V N 3.728 123.450 119.914 -0.320 0.000 2.513 540 V HA 0.533 4.653 4.120 -0.000 0.000 0.299 540 V C -1.530 174.354 176.094 -0.350 0.000 1.035 540 V CA -0.491 61.720 62.300 -0.149 0.000 0.889 540 V CB 1.168 32.980 31.823 -0.018 0.000 0.988 540 V HN 0.622 nan 8.190 nan 0.000 0.440 541 Y N 5.489 125.839 120.300 0.083 0.000 2.576 541 Y HA 0.818 5.368 4.550 0.000 0.000 0.346 541 Y C -0.315 175.550 175.900 -0.059 0.000 1.018 541 Y CA -0.718 57.374 58.100 -0.012 0.000 1.050 541 Y CB 1.974 40.386 38.460 -0.081 0.000 1.280 541 Y HN 0.807 nan 8.280 nan 0.000 0.474 542 W N 2.766 123.944 121.300 -0.204 0.000 3.248 542 W HA 0.771 5.431 4.660 0.000 0.000 0.311 542 W C -2.218 174.118 176.519 -0.306 0.000 1.258 542 W CA -1.486 55.529 57.345 -0.551 0.000 1.191 542 W CB 0.663 29.350 29.460 -1.288 0.000 1.389 542 W HN 0.659 nan 8.180 nan 0.000 0.561 543 I N 0.406 120.932 120.570 -0.072 0.000 3.145 543 I HA 1.023 5.192 4.170 -0.000 0.000 0.313 543 I C -0.857 175.362 176.117 0.169 0.000 1.122 543 I CA -1.207 60.055 61.300 -0.063 0.000 0.987 543 I CB 2.065 40.013 38.000 -0.087 0.000 1.236 543 I HN 0.713 nan 8.210 nan 0.000 0.453 544 A N 1.821 124.736 122.820 0.158 0.000 2.589 544 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 544 A C -0.260 177.399 177.584 0.124 0.000 1.062 544 A CA -0.156 52.006 52.037 0.209 0.000 0.686 544 A CB 0.936 20.146 19.000 0.350 0.000 1.282 544 A HN 2.413 nan 8.150 nan 0.000 0.404 545 G N -0.064 108.816 108.800 0.133 0.000 2.662 545 G HA2 0.237 4.197 3.960 -0.000 0.000 0.686 545 G HA3 0.237 4.197 3.960 -0.000 0.000 0.686 545 G C 0.652 175.530 174.900 -0.036 0.000 1.271 545 G CA 0.184 45.317 45.100 0.055 0.000 0.816 545 G HN 1.567 nan 8.290 nan 0.000 0.608 546 S N -0.202 115.322 115.700 -0.294 0.000 2.368 546 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 546 S C 2.260 176.734 174.600 -0.209 0.000 1.030 546 S CA 2.248 60.153 58.200 -0.492 0.000 0.999 546 S CB -0.247 62.385 63.200 -0.946 0.000 0.844 546 S HN 0.903 nan 8.310 nan 0.000 0.459 547 Q N 1.786 121.488 119.800 -0.163 0.000 2.030 547 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 547 Q C 2.111 178.072 176.000 -0.065 0.000 0.986 547 Q CA 1.967 57.709 55.803 -0.102 0.000 0.843 547 Q CB -0.720 27.966 28.738 -0.086 0.000 0.904 547 Q HN 0.470 nan 8.270 nan 0.000 0.420 548 A N 0.059 122.846 122.820 -0.054 0.000 1.902 548 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 548 A C 2.109 179.682 177.584 -0.018 0.000 1.181 548 A CA 1.482 53.495 52.037 -0.041 0.000 0.623 548 A CB -0.786 18.189 19.000 -0.042 0.000 0.818 548 A HN 0.472 nan 8.150 nan 0.000 0.443 549 L N -0.804 120.424 121.223 0.009 0.000 2.275 549 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 549 L C 2.566 179.457 176.870 0.035 0.000 1.119 549 L CA 0.907 55.776 54.840 0.048 0.000 0.790 549 L CB -0.409 41.730 42.059 0.132 0.000 0.919 549 L HN 0.491 nan 8.230 nan 0.000 0.443 550 Q N -0.114 119.690 119.800 0.007 0.000 2.436 550 Q HA 0.078 4.418 4.340 -0.000 0.000 0.209 550 Q C 0.520 176.517 176.000 -0.005 0.000 0.965 550 Q CA 0.624 56.428 55.803 0.002 0.000 0.910 550 Q CB 0.285 29.011 28.738 -0.020 0.000 0.980 550 Q HN 0.474 nan 8.270 nan 0.000 0.491 551 G N 0.288 109.080 108.800 -0.014 0.000 1.950 551 G HA2 0.225 4.185 3.960 -0.000 0.000 0.231 551 G HA3 0.225 4.185 3.960 -0.000 0.000 0.231 551 G C -0.956 173.924 174.900 -0.033 0.000 1.685 551 G CA -0.291 44.797 45.100 -0.020 0.000 0.922 551 G HN 0.087 nan 8.290 nan 0.000 0.717 552 S N 0.589 116.265 115.700 -0.040 0.000 2.671 552 S HA 0.882 5.352 4.470 -0.000 0.000 0.277 552 S C -0.923 173.638 174.600 -0.064 0.000 1.165 552 S CA -1.084 57.082 58.200 -0.056 0.000 0.822 552 S CB 2.798 65.959 63.200 -0.066 0.000 1.150 552 S HN 0.928 nan 8.310 nan 0.000 0.479 553 K N 1.245 121.597 120.400 -0.080 0.000 2.601 553 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 553 K C -1.434 175.091 176.600 -0.125 0.000 0.966 553 K CA -0.619 55.611 56.287 -0.096 0.000 0.827 553 K CB 1.777 34.228 32.500 -0.082 0.000 1.178 553 K HN 0.592 nan 8.250 nan 0.000 0.437 554 V N 2.404 122.218 119.914 -0.167 0.000 2.740 554 V HA -0.004 4.116 4.120 -0.000 0.000 0.303 554 V C 0.502 176.449 176.094 -0.244 0.000 1.054 554 V CA 0.088 62.257 62.300 -0.218 0.000 1.106 554 V CB 1.494 33.130 31.823 -0.313 0.000 0.957 554 V HN 0.795 nan 8.190 nan 0.000 0.486 555 S N 6.060 121.653 115.700 -0.179 0.000 2.681 555 S HA 0.386 4.856 4.470 -0.000 0.000 0.313 555 S C -0.233 174.286 174.600 -0.135 0.000 1.137 555 S CA -0.724 57.402 58.200 -0.123 0.000 1.045 555 S CB -0.763 62.407 63.200 -0.049 0.000 1.208 555 S HN 0.484 nan 8.310 nan 0.000 0.523 556 L N 4.704 125.785 121.223 -0.237 0.000 2.456 556 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 556 L C 1.425 178.306 176.870 0.018 0.000 1.189 556 L CA -0.610 54.105 54.840 -0.209 0.000 0.846 556 L CB 0.346 42.269 42.059 -0.226 0.000 1.111 556 L HN 0.460 nan 8.230 nan 0.000 0.475 557 K N 0.981 121.473 120.400 0.155 0.000 2.432 557 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 557 K C 0.529 177.161 176.600 0.053 0.000 1.038 557 K CA 0.281 56.633 56.287 0.108 0.000 0.986 557 K CB -0.120 32.455 32.500 0.125 0.000 0.782 557 K HN 0.727 nan 8.250 nan 0.000 0.485 558 S N -0.991 114.732 115.700 0.039 0.000 2.564 558 S HA 0.463 4.933 4.470 -0.000 0.000 0.274 558 S C 0.584 175.184 174.600 0.000 0.000 1.124 558 S CA -0.933 57.278 58.200 0.017 0.000 0.869 558 S CB 2.270 65.483 63.200 0.021 0.000 1.105 558 S HN -0.154 nan 8.310 nan 0.000 0.472 559 R N 1.223 121.721 120.500 -0.004 0.000 2.115 559 R HA 0.012 4.352 4.340 -0.000 0.000 0.230 559 R C 0.395 176.689 176.300 -0.009 0.000 1.111 559 R CA 1.335 57.428 56.100 -0.011 0.000 0.976 559 R CB -1.089 29.205 30.300 -0.009 0.000 0.870 559 R HN 0.937 nan 8.270 nan 0.000 0.445 560 E N 1.538 121.736 120.200 -0.002 0.000 1.979 560 E HA 0.227 4.577 4.350 -0.000 0.000 0.285 560 E C -0.660 175.943 176.600 0.005 0.000 1.188 560 E CA -0.168 56.233 56.400 0.001 0.000 1.214 560 E CB 0.109 29.811 29.700 0.004 0.000 1.210 560 E HN 0.095 nan 8.360 nan 0.000 0.477 561 E N 1.616 121.815 120.200 -0.002 0.000 2.352 561 E HA 0.387 4.737 4.350 -0.000 0.000 0.280 561 E C -1.426 175.165 176.600 -0.016 0.000 0.930 561 E CA -0.903 55.499 56.400 0.003 0.000 0.765 561 E CB 1.243 30.951 29.700 0.015 0.000 1.219 561 E HN 0.256 nan 8.360 nan 0.000 0.434 562 K N 2.851 123.247 120.400 -0.006 0.000 2.508 562 K HA 0.436 4.756 4.320 -0.000 0.000 0.260 562 K C -0.860 175.737 176.600 -0.004 0.000 0.949 562 K CA -0.964 55.314 56.287 -0.016 0.000 0.834 562 K CB 1.442 33.941 32.500 -0.003 0.000 1.365 562 K HN 0.364 nan 8.250 nan 0.000 0.437 563 I N 2.902 123.462 120.570 -0.016 0.000 2.529 563 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 563 I C 1.253 177.386 176.117 0.028 0.000 1.082 563 I CA 0.143 61.447 61.300 0.007 0.000 1.406 563 I CB 1.017 39.008 38.000 -0.015 0.000 1.405 563 I HN 0.593 nan 8.210 nan 0.000 0.548 564 V N 2.657 122.602 119.914 0.051 0.000 3.556 564 V HA 0.678 4.797 4.120 -0.000 0.000 0.287 564 V C 0.492 176.633 176.094 0.078 0.000 1.422 564 V CA 0.384 62.718 62.300 0.056 0.000 1.038 564 V CB 0.396 32.250 31.823 0.052 0.000 0.850 564 V HN 0.820 nan 8.190 nan 0.000 0.437 565 G N -0.721 108.139 108.800 0.099 0.000 2.632 565 G HA2 0.804 4.764 3.960 -0.000 0.000 0.292 565 G HA3 0.804 4.764 3.960 -0.000 0.000 0.292 565 G C -1.437 173.556 174.900 0.155 0.000 1.465 565 G CA -0.070 45.115 45.100 0.140 0.000 0.824 565 G HN 1.070 nan 8.290 nan 0.000 0.509 566 A N -0.108 122.821 122.820 0.181 0.000 2.549 566 A HA 1.010 5.330 4.320 -0.000 0.000 0.297 566 A C -1.119 176.610 177.584 0.243 0.000 1.061 566 A CA -0.688 51.425 52.037 0.127 0.000 0.690 566 A CB 1.382 20.418 19.000 0.060 0.000 1.287 566 A HN 2.164 nan 8.150 nan 0.000 0.402 567 F N -0.729 119.262 119.950 0.069 0.000 2.693 567 F HA 0.770 5.297 4.527 -0.000 0.000 0.309 567 F C -1.424 174.444 175.800 0.113 0.000 1.129 567 F CA -1.198 56.841 58.000 0.065 0.000 0.948 567 F CB 0.984 39.920 39.000 -0.107 0.000 1.315 567 F HN 0.390 nan 8.300 nan 0.000 0.447 568 I N 3.171 123.944 120.570 0.339 0.000 2.325 568 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 568 I C 1.195 177.545 176.117 0.388 0.000 1.019 568 I CA -0.660 60.803 61.300 0.271 0.000 1.302 568 I CB 1.623 39.750 38.000 0.212 0.000 1.401 568 I HN 0.780 nan 8.210 nan 0.000 0.485 569 R N 4.758 125.450 120.500 0.321 0.000 2.083 569 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 569 R C 1.353 177.776 176.300 0.204 0.000 1.137 569 R CA 1.957 58.179 56.100 0.203 0.000 0.951 569 R CB -0.102 30.181 30.300 -0.027 0.000 0.851 569 R HN 0.542 nan 8.270 nan 0.000 0.434 570 E N 0.044 120.362 120.200 0.198 0.000 2.516 570 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 570 E C 1.104 177.786 176.600 0.136 0.000 1.069 570 E CA 0.653 57.140 56.400 0.146 0.000 0.876 570 E CB 0.099 29.879 29.700 0.133 0.000 0.843 570 E HN 0.368 nan 8.360 nan 0.000 0.530 571 K N -0.433 120.081 120.400 0.190 0.000 2.355 571 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 571 K C -0.187 176.531 176.600 0.197 0.000 1.039 571 K CA -0.145 56.246 56.287 0.174 0.000 1.075 571 K CB 0.322 32.935 32.500 0.188 0.000 0.870 571 K HN 0.037 nan 8.250 nan 0.000 0.540 572 F N 0.676 120.643 119.950 0.028 0.000 2.457 572 F HA 0.498 5.025 4.527 -0.000 0.000 0.330 572 F C 0.979 176.714 175.800 -0.108 0.000 1.069 572 F CA -0.240 57.712 58.000 -0.079 0.000 1.009 572 F CB 1.128 40.007 39.000 -0.202 0.000 1.276 572 F HN -0.007 nan 8.300 nan 0.000 0.492 573 G N 1.337 109.899 108.800 -0.396 0.000 2.611 573 G HA2 0.033 3.993 3.960 -0.000 0.000 0.273 573 G HA3 0.033 3.993 3.960 -0.000 0.000 0.273 573 G C 0.209 175.072 174.900 -0.062 0.000 1.305 573 G CA -0.397 44.560 45.100 -0.238 0.000 1.010 573 G HN 0.816 nan 8.290 nan 0.000 0.509 574 N N -1.098 117.561 118.700 -0.068 0.000 2.409 574 N HA 0.054 4.794 4.740 -0.000 0.000 0.179 574 N C 0.481 175.978 175.510 -0.021 0.000 1.032 574 N CA 0.481 53.506 53.050 -0.042 0.000 0.898 574 N CB 0.181 38.642 38.487 -0.044 0.000 0.971 574 N HN 0.147 nan 8.380 nan 0.000 0.441 575 R N 0.452 120.946 120.500 -0.010 0.000 2.621 575 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 575 R C -1.437 174.919 176.300 0.094 0.000 0.969 575 R CA -0.551 55.575 56.100 0.042 0.000 0.887 575 R CB 1.977 32.291 30.300 0.022 0.000 1.180 575 R HN -0.002 nan 8.270 nan 0.000 0.450 576 L N 3.764 125.103 121.223 0.194 0.000 2.295 576 L HA 0.541 4.881 4.340 -0.000 0.000 0.285 576 L C -1.201 175.750 176.870 0.135 0.000 1.035 576 L CA -0.563 54.419 54.840 0.237 0.000 0.806 576 L CB 0.717 42.946 42.059 0.283 0.000 1.214 576 L HN 0.524 nan 8.230 nan 0.000 0.426 577 L N 5.731 127.015 121.223 0.101 0.000 2.325 577 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 577 L C -0.673 176.241 176.870 0.075 0.000 1.054 577 L CA -0.766 54.119 54.840 0.075 0.000 0.804 577 L CB 1.640 43.730 42.059 0.050 0.000 1.200 577 L HN 0.567 nan 8.230 nan 0.000 0.436 578 L N 1.624 122.885 121.223 0.062 0.000 2.376 578 L HA 1.042 5.382 4.340 -0.000 0.000 0.258 578 L C -0.749 176.151 176.870 0.051 0.000 1.013 578 L CA -0.696 54.175 54.840 0.051 0.000 0.822 578 L CB 1.885 43.966 42.059 0.037 0.000 1.388 578 L HN 0.495 nan 8.230 nan 0.000 0.413 579 A N 0.233 123.073 122.820 0.033 0.000 2.365 579 A HA 0.903 5.223 4.320 -0.000 0.000 0.318 579 A C -0.188 177.418 177.584 0.036 0.000 1.091 579 A CA 0.076 52.130 52.037 0.028 0.000 0.763 579 A CB 1.351 20.331 19.000 -0.035 0.000 1.248 579 A HN 1.093 nan 8.150 nan 0.000 0.442 580 T N -1.283 113.313 114.554 0.071 0.000 2.950 580 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 580 T C 0.945 175.685 174.700 0.068 0.000 1.035 580 T CA -0.353 61.795 62.100 0.081 0.000 1.028 580 T CB 1.480 70.429 68.868 0.135 0.000 1.109 580 T HN 0.698 nan 8.240 nan 0.000 0.514 581 K N 0.747 121.183 120.400 0.060 0.000 2.063 581 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 581 K C 1.600 178.235 176.600 0.058 0.000 1.048 581 K CA 1.374 57.688 56.287 0.046 0.000 0.928 581 K CB -0.141 32.385 32.500 0.044 0.000 0.713 581 K HN 0.603 nan 8.250 nan 0.000 0.442 582 K N -0.875 119.591 120.400 0.110 0.000 2.505 582 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 582 K C 0.535 177.149 176.600 0.023 0.000 1.025 582 K CA 0.517 56.872 56.287 0.113 0.000 1.086 582 K CB 0.529 33.161 32.500 0.220 0.000 0.840 582 K HN 0.517 nan 8.250 nan 0.000 0.514 583 G N 0.661 109.469 108.800 0.013 0.000 2.144 583 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 583 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 583 G C -0.346 174.455 174.900 -0.165 0.000 0.988 583 G CA -0.451 44.594 45.100 -0.092 0.000 0.659 583 G HN 0.219 nan 8.290 nan 0.000 0.522 584 Y N -1.017 119.284 120.300 0.002 0.000 2.316 584 Y HA 0.631 5.181 4.550 -0.000 0.000 0.324 584 Y C 0.646 176.559 175.900 0.021 0.000 1.267 584 Y CA -0.226 57.877 58.100 0.004 0.000 1.311 584 Y CB 1.946 40.405 38.460 -0.001 0.000 1.267 584 Y HN 0.300 nan 8.280 nan 0.000 0.516 585 V N 2.979 123.011 119.914 0.197 0.000 2.733 585 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 585 V C -1.425 174.748 176.094 0.132 0.000 1.084 585 V CA -0.775 61.615 62.300 0.150 0.000 0.905 585 V CB 1.781 33.715 31.823 0.184 0.000 1.010 585 V HN 0.824 nan 8.190 nan 0.000 0.424 586 K N 4.708 125.170 120.400 0.103 0.000 2.469 586 K HA 0.606 4.926 4.320 -0.000 0.000 0.254 586 K C -1.516 175.130 176.600 0.076 0.000 0.939 586 K CA -0.894 55.441 56.287 0.079 0.000 0.812 586 K CB 2.148 34.679 32.500 0.053 0.000 1.301 586 K HN 0.699 nan 8.250 nan 0.000 0.433 587 K N 4.904 125.349 120.400 0.074 0.000 2.413 587 K HA 0.412 4.731 4.320 -0.000 0.000 0.257 587 K C -1.602 175.048 176.600 0.083 0.000 0.946 587 K CA -0.656 55.677 56.287 0.077 0.000 0.823 587 K CB 1.152 33.695 32.500 0.071 0.000 1.109 587 K HN 0.669 nan 8.250 nan 0.000 0.427 588 I N 5.572 126.211 120.570 0.115 0.000 2.499 588 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 588 I C -2.619 173.623 176.117 0.209 0.000 1.048 588 I CA -2.705 58.689 61.300 0.156 0.000 1.062 588 I CB 2.322 40.422 38.000 0.166 0.000 1.238 588 I HN 0.496 nan 8.210 nan 0.000 0.426 589 P HA 0.016 nan 4.420 nan 0.000 0.264 589 P C 0.776 178.053 177.300 -0.039 0.000 1.193 589 P CA -0.253 62.877 63.100 0.051 0.000 0.763 589 P CB 0.520 32.230 31.700 0.016 0.000 0.810 590 L N 3.134 124.223 121.223 -0.224 0.000 2.081 590 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 590 L C 2.155 178.636 176.870 -0.647 0.000 1.080 590 L CA 2.471 56.871 54.840 -0.733 0.000 0.754 590 L CB -1.825 39.947 42.059 -0.478 0.000 0.893 590 L HN 0.420 nan 8.230 nan 0.000 0.433 591 A N -0.692 121.951 122.820 -0.294 0.000 2.076 591 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 591 A C 2.031 179.535 177.584 -0.135 0.000 1.160 591 A CA 1.236 53.162 52.037 -0.186 0.000 0.653 591 A CB -0.337 18.606 19.000 -0.094 0.000 0.801 591 A HN 0.522 nan 8.150 nan 0.000 0.455 592 E N -1.457 118.688 120.200 -0.091 0.000 2.435 592 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 592 E C 0.927 177.602 176.600 0.126 0.000 1.029 592 E CA 1.039 57.464 56.400 0.042 0.000 0.865 592 E CB -0.035 29.738 29.700 0.123 0.000 0.833 592 E HN 0.971 nan 8.360 nan 0.000 0.510 593 F N 0.102 120.043 119.950 -0.014 0.000 2.925 593 F HA 0.255 4.782 4.527 0.000 0.000 0.355 593 F C 0.328 176.119 175.800 -0.014 0.000 1.073 593 F CA -0.815 57.185 58.000 -0.001 0.000 1.127 593 F CB -0.152 38.851 39.000 0.005 0.000 1.123 593 F HN -0.268 nan 8.300 nan 0.000 0.551 594 E N 1.378 121.332 120.200 -0.410 0.000 2.414 594 E HA -0.049 4.300 4.350 -0.000 0.000 0.263 594 E C -0.727 175.810 176.600 -0.106 0.000 1.000 594 E CA -0.302 55.852 56.400 -0.411 0.000 0.914 594 E CB 0.002 29.398 29.700 -0.507 0.000 0.948 594 E HN 0.425 nan 8.360 nan 0.000 0.444 595 Y N 0.169 120.367 120.300 -0.169 0.000 3.589 595 Y HA -0.280 4.270 4.550 -0.000 0.000 0.218 595 Y C -0.072 175.852 175.900 0.040 0.000 1.234 595 Y CA 1.173 58.952 58.100 -0.535 0.000 1.576 595 Y CB -1.763 36.375 38.460 -0.537 0.000 1.487 595 Y HN 0.563 nan 8.280 nan 0.000 0.616 596 K N -0.097 120.506 120.400 0.340 0.000 2.354 596 K HA 0.856 5.176 4.320 -0.000 0.000 0.238 596 K C 0.494 177.338 176.600 0.406 0.000 1.068 596 K CA -0.678 55.807 56.287 0.330 0.000 0.925 596 K CB 1.144 33.775 32.500 0.219 0.000 1.286 596 K HN 0.099 nan 8.250 nan 0.000 0.500 597 A N 1.486 124.445 122.820 0.230 0.000 2.561 597 A HA -0.047 4.273 4.320 -0.000 0.000 0.234 597 A C -0.028 177.606 177.584 0.083 0.000 1.055 597 A CA 0.135 52.257 52.037 0.141 0.000 0.756 597 A CB -0.027 19.016 19.000 0.072 0.000 0.986 597 A HN 0.425 nan 8.150 nan 0.000 0.505 598 Q N 0.366 120.158 119.800 -0.014 0.000 2.315 598 Q HA 0.311 4.651 4.340 -0.000 0.000 0.289 598 Q C 1.225 177.103 176.000 -0.204 0.000 1.044 598 Q CA 1.479 57.215 55.803 -0.112 0.000 0.920 598 Q CB 0.511 29.202 28.738 -0.079 0.000 1.214 598 Q HN 1.767 nan 8.270 nan 0.000 0.392 599 G N 2.077 110.498 108.800 -0.632 0.000 2.148 599 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 599 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 599 G C 0.187 174.871 174.900 -0.361 0.000 0.981 599 G CA 0.415 45.058 45.100 -0.762 0.000 0.670 599 G HN 0.565 nan 8.290 nan 0.000 0.528 600 M N 2.205 121.666 119.600 -0.232 0.000 2.284 600 M HA 0.423 4.903 4.480 -0.000 0.000 0.351 600 M C -1.838 174.383 176.300 -0.132 0.000 1.443 600 M CA -1.279 53.960 55.300 -0.101 0.000 1.031 600 M CB 0.306 32.908 32.600 0.003 0.000 1.893 600 M HN 0.053 nan 8.290 nan 0.000 0.456 601 P HA 0.164 nan 4.420 nan 0.000 0.275 601 P C -0.188 177.051 177.300 -0.101 0.000 1.227 601 P CA 0.137 63.182 63.100 -0.093 0.000 0.781 601 P CB 0.218 31.883 31.700 -0.058 0.000 0.906 602 I N 0.164 120.651 120.570 -0.139 0.000 4.225 602 I HA 0.529 4.699 4.170 -0.000 0.000 0.327 602 I C 0.033 176.088 176.117 -0.103 0.000 1.422 602 I CA -0.122 61.083 61.300 -0.159 0.000 1.150 602 I CB 0.362 38.141 38.000 -0.369 0.000 1.192 602 I HN 0.114 nan 8.210 nan 0.000 0.440 603 I N 1.582 122.104 120.570 -0.080 0.000 2.743 603 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 603 I C -1.275 174.804 176.117 -0.065 0.000 1.343 603 I CA -0.733 60.529 61.300 -0.063 0.000 1.038 603 I CB 1.832 39.797 38.000 -0.058 0.000 1.311 603 I HN -0.022 nan 8.210 nan 0.000 0.426 604 K N 7.704 128.063 120.400 -0.069 0.000 2.310 604 K HA 0.488 4.808 4.320 -0.000 0.000 0.290 604 K C -1.642 174.888 176.600 -0.117 0.000 1.077 604 K CA 0.027 56.268 56.287 -0.078 0.000 0.922 604 K CB 0.343 32.801 32.500 -0.070 0.000 1.057 604 K HN 0.588 nan 8.250 nan 0.000 0.479 605 L N 4.300 125.460 121.223 -0.106 0.000 2.307 605 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 605 L C 0.594 177.384 176.870 -0.133 0.000 1.051 605 L CA -0.885 53.876 54.840 -0.132 0.000 0.804 605 L CB 1.512 43.525 42.059 -0.077 0.000 1.197 605 L HN 0.796 nan 8.230 nan 0.000 0.431 606 T N -1.002 113.441 114.554 -0.185 0.000 2.856 606 T HA 0.114 4.464 4.350 -0.000 0.000 0.306 606 T C 0.124 174.789 174.700 -0.059 0.000 1.062 606 T CA -0.896 61.130 62.100 -0.123 0.000 1.083 606 T CB 0.573 69.361 68.868 -0.134 0.000 0.984 606 T HN 0.689 nan 8.240 nan 0.000 0.542 607 E N 0.606 120.787 120.200 -0.032 0.000 2.465 607 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 607 E C 1.235 177.835 176.600 -0.000 0.000 0.980 607 E CA -0.163 56.229 56.400 -0.014 0.000 0.927 607 E CB -0.443 29.253 29.700 -0.007 0.000 0.934 607 E HN 1.133 nan 8.360 nan 0.000 0.459 608 G N 2.850 111.651 108.800 0.003 0.000 2.253 608 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 608 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 608 G C 0.071 174.982 174.900 0.018 0.000 0.998 608 G CA 0.248 45.356 45.100 0.013 0.000 0.621 608 G HN 0.734 nan 8.290 nan 0.000 0.524 609 D N 1.569 121.977 120.400 0.012 0.000 2.312 609 D HA 0.593 5.233 4.640 -0.000 0.000 0.248 609 D C 0.452 176.759 176.300 0.012 0.000 1.086 609 D CA 0.274 54.288 54.000 0.023 0.000 0.948 609 D CB 0.787 41.594 40.800 0.012 0.000 1.162 609 D HN 0.684 nan 8.370 nan 0.000 0.446 610 E N -0.480 119.734 120.200 0.024 0.000 2.392 610 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 610 E C -1.301 175.314 176.600 0.025 0.000 0.964 610 E CA -1.009 55.403 56.400 0.019 0.000 0.777 610 E CB 1.017 30.730 29.700 0.020 0.000 1.249 610 E HN 0.081 nan 8.360 nan 0.000 0.449 611 V N 2.360 122.286 119.914 0.021 0.000 2.572 611 V HA 0.033 4.153 4.120 -0.000 0.000 0.291 611 V C 1.197 177.307 176.094 0.027 0.000 1.039 611 V CA 0.343 62.658 62.300 0.025 0.000 1.055 611 V CB 0.958 32.794 31.823 0.022 0.000 0.969 611 V HN 0.713 nan 8.190 nan 0.000 0.482 612 V N 1.375 121.302 119.914 0.022 0.000 3.379 612 V HA 0.399 4.519 4.120 -0.000 0.000 0.249 612 V C 0.581 176.686 176.094 0.018 0.000 1.184 612 V CA 0.854 63.164 62.300 0.016 0.000 1.106 612 V CB 0.365 32.189 31.823 0.001 0.000 0.826 612 V HN 0.903 nan 8.190 nan 0.000 0.465 613 S N 0.740 116.451 115.700 0.018 0.000 2.587 613 S HA 0.769 5.239 4.470 -0.000 0.000 0.269 613 S C -0.982 173.648 174.600 0.051 0.000 1.154 613 S CA -0.355 57.865 58.200 0.033 0.000 0.824 613 S CB 2.104 65.308 63.200 0.006 0.000 1.118 613 S HN 1.049 nan 8.310 nan 0.000 0.462 614 I N -1.444 119.178 120.570 0.086 0.000 3.002 614 I HA 1.034 5.204 4.170 -0.000 0.000 0.310 614 I C -0.628 175.567 176.117 0.130 0.000 1.087 614 I CA -1.405 59.964 61.300 0.115 0.000 1.017 614 I CB 1.705 39.798 38.000 0.156 0.000 1.226 614 I HN 1.130 nan 8.210 nan 0.000 0.443 615 A N 2.198 125.100 122.820 0.136 0.000 2.606 615 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 615 A C -0.998 176.581 177.584 -0.007 0.000 1.082 615 A CA -0.569 51.514 52.037 0.077 0.000 0.685 615 A CB 1.617 20.630 19.000 0.022 0.000 1.284 615 A HN 0.751 nan 8.150 nan 0.000 0.408 616 S N 0.661 116.156 115.700 -0.340 0.000 2.474 616 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 616 S C 0.514 174.897 174.600 -0.363 0.000 1.227 616 S CA 0.060 57.780 58.200 -0.799 0.000 1.050 616 S CB 0.159 62.572 63.200 -1.311 0.000 0.939 616 S HN 1.132 nan 8.310 nan 0.000 0.490 617 S N 3.392 118.950 115.700 -0.238 0.000 2.585 617 S HA 0.507 4.977 4.470 -0.000 0.000 0.273 617 S C -0.646 173.871 174.600 -0.140 0.000 1.339 617 S CA -0.474 57.652 58.200 -0.124 0.000 1.028 617 S CB 0.354 63.523 63.200 -0.053 0.000 0.906 617 S HN 0.623 nan 8.310 nan 0.000 0.528 618 V N 3.996 123.854 119.914 -0.093 0.000 2.623 618 V HA 0.320 4.440 4.120 -0.000 0.000 0.304 618 V C -0.350 175.715 176.094 -0.049 0.000 1.054 618 V CA -1.040 61.207 62.300 -0.089 0.000 0.882 618 V CB 1.991 33.750 31.823 -0.105 0.000 1.002 618 V HN 0.892 nan 8.190 nan 0.000 0.424 619 D N 2.691 123.067 120.400 -0.041 0.000 2.362 619 D HA 0.227 4.867 4.640 -0.000 0.000 0.242 619 D C 0.619 176.913 176.300 -0.009 0.000 1.132 619 D CA 0.491 54.483 54.000 -0.014 0.000 0.907 619 D CB 0.623 41.415 40.800 -0.013 0.000 1.195 619 D HN 0.756 nan 8.370 nan 0.000 0.429 620 E N -0.083 120.131 120.200 0.023 0.000 2.416 620 E HA -0.180 4.170 4.350 -0.000 0.000 0.249 620 E C -0.409 176.213 176.600 0.036 0.000 1.124 620 E CA 0.691 57.114 56.400 0.038 0.000 0.732 620 E CB -2.009 27.696 29.700 0.009 0.000 1.286 620 E HN 0.619 nan 8.360 nan 0.000 0.394 621 T N -3.313 111.287 114.554 0.076 0.000 2.831 621 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 621 T C -0.283 174.598 174.700 0.302 0.000 1.070 621 T CA -0.898 61.253 62.100 0.086 0.000 1.010 621 T CB 1.655 70.523 68.868 0.000 0.000 1.264 621 T HN 0.252 nan 8.240 nan 0.000 0.532 622 H N -0.753 118.429 119.070 0.187 0.000 2.472 622 H HA 0.548 5.104 4.556 -0.000 0.000 0.338 622 H C -0.420 174.899 175.328 -0.014 0.000 1.133 622 H CA -1.055 55.051 56.048 0.096 0.000 1.216 622 H CB 1.658 31.498 29.762 0.130 0.000 1.497 622 H HN 0.378 nan 8.280 nan 0.000 0.500 623 I N 3.654 124.148 120.570 -0.127 0.000 2.395 623 I HA 0.058 4.228 4.170 -0.000 0.000 0.289 623 I C -0.329 175.580 176.117 -0.347 0.000 1.023 623 I CA -0.231 60.885 61.300 -0.306 0.000 1.350 623 I CB 0.807 38.441 38.000 -0.610 0.000 1.409 623 I HN 0.283 nan 8.210 nan 0.000 0.507 624 L N 7.424 128.589 121.223 -0.097 0.000 2.276 624 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 624 L C -0.767 176.152 176.870 0.082 0.000 1.024 624 L CA -0.591 54.261 54.840 0.021 0.000 0.826 624 L CB 1.304 43.461 42.059 0.163 0.000 1.211 624 L HN 0.401 nan 8.230 nan 0.000 0.422 625 L N 6.002 127.243 121.223 0.029 0.000 2.298 625 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 625 L C -0.737 176.168 176.870 0.058 0.000 1.013 625 L CA -0.176 54.647 54.840 -0.028 0.000 0.824 625 L CB 0.950 43.050 42.059 0.069 0.000 1.221 625 L HN 0.358 nan 8.230 nan 0.000 0.418 626 F N 1.440 121.414 119.950 0.039 0.000 2.603 626 F HA 0.945 5.472 4.527 -0.000 0.000 0.317 626 F C -0.096 175.727 175.800 0.038 0.000 1.066 626 F CA -0.587 57.435 58.000 0.036 0.000 0.941 626 F CB 1.324 40.342 39.000 0.030 0.000 1.291 626 F HN 0.517 nan 8.300 nan 0.000 0.472 627 T N -2.002 112.704 114.554 0.253 0.000 2.942 627 T HA 0.406 4.756 4.350 -0.000 0.000 0.289 627 T C 0.470 175.276 174.700 0.177 0.000 1.044 627 T CA -0.900 61.287 62.100 0.144 0.000 1.023 627 T CB 2.035 70.956 68.868 0.089 0.000 1.123 627 T HN 0.789 nan 8.240 nan 0.000 0.512 628 K N 0.380 120.853 120.400 0.121 0.000 2.063 628 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 628 K C 1.827 178.480 176.600 0.089 0.000 1.048 628 K CA 1.408 57.759 56.287 0.108 0.000 0.928 628 K CB -0.119 32.427 32.500 0.076 0.000 0.713 628 K HN 0.559 nan 8.250 nan 0.000 0.442 629 K N -0.575 119.869 120.400 0.073 0.000 2.487 629 K HA 0.017 4.336 4.320 -0.000 0.000 0.192 629 K C 0.723 177.358 176.600 0.058 0.000 1.027 629 K CA 0.537 56.858 56.287 0.056 0.000 1.054 629 K CB 0.579 33.105 32.500 0.043 0.000 0.824 629 K HN 0.401 nan 8.250 nan 0.000 0.510 630 G N 1.709 110.556 108.800 0.079 0.000 2.144 630 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 630 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 630 G C -0.199 174.743 174.900 0.071 0.000 0.988 630 G CA -0.526 44.615 45.100 0.069 0.000 0.659 630 G HN 0.112 nan 8.290 nan 0.000 0.522 631 R N -0.232 120.320 120.500 0.087 0.000 2.490 631 R HA 0.580 4.920 4.340 -0.000 0.000 0.278 631 R C -0.328 176.047 176.300 0.125 0.000 1.069 631 R CA -0.205 55.944 56.100 0.081 0.000 1.080 631 R CB 1.750 32.088 30.300 0.063 0.000 1.030 631 R HN 0.228 nan 8.270 nan 0.000 0.491 632 V N 1.449 121.425 119.914 0.103 0.000 2.569 632 V HA 0.408 4.527 4.120 -0.000 0.000 0.301 632 V C -0.266 175.888 176.094 0.100 0.000 1.044 632 V CA -1.071 61.310 62.300 0.134 0.000 0.874 632 V CB 1.741 33.628 31.823 0.107 0.000 1.002 632 V HN 0.892 nan 8.190 nan 0.000 0.424 633 A N 4.807 127.704 122.820 0.129 0.000 2.301 633 A HA 0.856 5.176 4.320 -0.000 0.000 0.312 633 A C -0.069 177.583 177.584 0.113 0.000 1.182 633 A CA -0.574 51.563 52.037 0.167 0.000 0.826 633 A CB 0.744 19.908 19.000 0.273 0.000 1.134 633 A HN 0.869 nan 8.150 nan 0.000 0.501 634 R N 2.222 122.775 120.500 0.088 0.000 2.476 634 R HA 0.662 5.002 4.340 -0.000 0.000 0.305 634 R C -1.689 174.601 176.300 -0.017 0.000 0.965 634 R CA -0.386 55.669 56.100 -0.076 0.000 0.867 634 R CB 0.760 31.014 30.300 -0.078 0.000 1.176 634 R HN 0.814 nan 8.270 nan 0.000 0.447 635 F N 0.106 120.002 119.950 -0.090 0.000 2.686 635 F HA 0.443 4.969 4.527 -0.000 0.000 0.311 635 F C -0.515 175.212 175.800 -0.121 0.000 1.128 635 F CA -1.271 56.645 58.000 -0.139 0.000 0.946 635 F CB 1.147 40.104 39.000 -0.072 0.000 1.336 635 F HN 0.304 nan 8.300 nan 0.000 0.457 636 S N 0.633 116.384 115.700 0.086 0.000 2.558 636 S HA 0.093 4.563 4.470 -0.000 0.000 0.288 636 S C 0.975 175.696 174.600 0.201 0.000 1.318 636 S CA -0.027 58.237 58.200 0.106 0.000 1.056 636 S CB 1.101 64.360 63.200 0.097 0.000 0.853 636 S HN 0.976 nan 8.310 nan 0.000 0.505 637 V N 6.254 126.257 119.914 0.149 0.000 2.688 637 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 637 V C 2.291 178.466 176.094 0.136 0.000 1.084 637 V CA 1.948 64.325 62.300 0.129 0.000 1.103 637 V CB -0.560 31.312 31.823 0.082 0.000 0.688 637 V HN 0.885 nan 8.190 nan 0.000 0.480 638 R N -0.289 120.283 120.500 0.120 0.000 2.316 638 R HA -0.011 4.329 4.340 -0.000 0.000 0.202 638 R C 1.686 178.038 176.300 0.088 0.000 1.029 638 R CA 0.759 56.912 56.100 0.088 0.000 1.018 638 R CB -0.082 30.259 30.300 0.068 0.000 0.888 638 R HN 0.640 nan 8.270 nan 0.000 0.471 639 E N 0.431 120.706 120.200 0.126 0.000 2.502 639 E HA -0.004 4.345 4.350 -0.000 0.000 0.194 639 E C -0.295 176.342 176.600 0.063 0.000 1.062 639 E CA 0.357 56.801 56.400 0.073 0.000 0.867 639 E CB 0.598 30.323 29.700 0.041 0.000 0.888 639 E HN 0.010 nan 8.360 nan 0.000 0.510 640 V N 3.124 123.105 119.914 0.112 0.000 2.266 640 V HA 0.205 4.325 4.120 -0.000 0.000 0.266 640 V C -2.439 173.699 176.094 0.074 0.000 1.036 640 V CA -1.786 60.572 62.300 0.098 0.000 0.828 640 V CB 0.485 32.398 31.823 0.151 0.000 1.081 640 V HN -0.036 nan 8.190 nan 0.000 0.449 641 P HA 0.233 nan 4.420 nan 0.000 0.272 641 P C -2.451 174.876 177.300 0.045 0.000 1.223 641 P CA -1.252 61.874 63.100 0.044 0.000 0.784 641 P CB -0.048 31.671 31.700 0.032 0.000 0.923 642 P HA 0.035 nan 4.420 nan 0.000 0.268 642 P C -0.539 176.786 177.300 0.042 0.000 1.205 642 P CA 0.366 63.493 63.100 0.045 0.000 0.771 642 P CB 0.448 32.171 31.700 0.038 0.000 0.858 643 S N 0.380 116.109 115.700 0.048 0.000 2.651 643 S HA 0.656 5.126 4.470 -0.000 0.000 0.279 643 S C -0.179 174.450 174.600 0.049 0.000 1.148 643 S CA -0.683 57.542 58.200 0.041 0.000 0.837 643 S CB 0.979 64.200 63.200 0.035 0.000 1.138 643 S HN 0.566 nan 8.310 nan 0.000 0.478 644 T N -1.589 112.989 114.554 0.041 0.000 2.849 644 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 644 T C -2.079 172.646 174.700 0.042 0.000 1.004 644 T CA -1.507 60.621 62.100 0.047 0.000 1.021 644 T CB 0.217 69.106 68.868 0.035 0.000 1.013 644 T HN 0.314 nan 8.240 nan 0.000 0.527 645 P HA -0.006 nan 4.420 nan 0.000 0.216 645 P C 1.654 178.953 177.300 -0.001 0.000 1.150 645 P CA 1.266 64.381 63.100 0.025 0.000 0.843 645 P CB -0.354 31.372 31.700 0.043 0.000 0.787 646 G N -1.145 107.657 108.800 0.005 0.000 2.744 646 G HA2 0.139 4.099 3.960 -0.000 0.000 0.211 646 G HA3 0.139 4.099 3.960 -0.000 0.000 0.211 646 G C 0.596 175.488 174.900 -0.014 0.000 1.143 646 G CA 0.333 45.429 45.100 -0.007 0.000 0.788 646 G HN 0.422 nan 8.290 nan 0.000 0.534 647 A N 0.304 123.119 122.820 -0.008 0.000 2.386 647 A HA 0.605 4.925 4.320 -0.000 0.000 0.248 647 A C 0.664 178.231 177.584 -0.029 0.000 1.082 647 A CA -0.462 51.568 52.037 -0.011 0.000 0.789 647 A CB 0.454 19.456 19.000 0.003 0.000 1.025 647 A HN 0.381 nan 8.150 nan 0.000 0.490 648 R N 0.152 120.628 120.500 -0.040 0.000 2.707 648 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 648 R C 1.040 177.317 176.300 -0.038 0.000 1.083 648 R CA 0.419 56.474 56.100 -0.075 0.000 1.182 648 R CB 0.474 30.715 30.300 -0.097 0.000 1.084 648 R HN 0.862 nan 8.270 nan 0.000 0.528 649 G N -0.047 108.724 108.800 -0.049 0.000 2.553 649 G HA2 0.375 4.334 3.960 -0.000 0.000 0.278 649 G HA3 0.375 4.334 3.960 -0.000 0.000 0.278 649 G C -0.399 174.601 174.900 0.166 0.000 1.349 649 G CA -0.461 44.676 45.100 0.062 0.000 1.037 649 G HN 0.435 nan 8.290 nan 0.000 0.508 650 V N -3.080 116.965 119.914 0.218 0.000 3.046 650 V HA 0.679 4.799 4.120 -0.000 0.000 0.316 650 V C -0.311 175.855 176.094 0.120 0.000 1.104 650 V CA -1.270 61.143 62.300 0.188 0.000 1.006 650 V CB 1.723 33.579 31.823 0.054 0.000 1.058 650 V HN 0.600 nan 8.190 nan 0.000 0.440 651 Q N 1.474 121.234 119.800 -0.066 0.000 2.281 651 Q HA 0.499 4.839 4.340 -0.000 0.000 0.267 651 Q C 0.829 176.672 176.000 -0.262 0.000 1.053 651 Q CA 1.212 56.822 55.803 -0.321 0.000 0.905 651 Q CB 0.977 29.529 28.738 -0.310 0.000 1.195 651 Q HN 1.081 nan 8.270 nan 0.000 0.398 652 G N 3.988 112.651 108.800 -0.228 0.000 2.576 652 G HA2 0.140 4.100 3.960 -0.000 0.000 0.210 652 G HA3 0.140 4.100 3.960 -0.000 0.000 0.210 652 G C -0.062 174.766 174.900 -0.119 0.000 1.143 652 G CA 0.046 45.045 45.100 -0.168 0.000 0.819 652 G HN 0.594 nan 8.290 nan 0.000 0.534 653 I N -0.174 120.334 120.570 -0.103 0.000 2.722 653 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 653 I C -1.568 174.488 176.117 -0.101 0.000 1.161 653 I CA -1.242 60.027 61.300 -0.052 0.000 1.032 653 I CB 2.440 40.452 38.000 0.020 0.000 1.244 653 I HN -0.099 nan 8.210 nan 0.000 0.421 654 K N 7.791 128.145 120.400 -0.077 0.000 2.284 654 K HA 0.473 4.793 4.320 -0.000 0.000 0.287 654 K C -1.545 175.029 176.600 -0.044 0.000 1.081 654 K CA -0.112 56.130 56.287 -0.075 0.000 0.910 654 K CB 0.372 32.835 32.500 -0.062 0.000 1.088 654 K HN 0.573 nan 8.250 nan 0.000 0.478 655 L N 3.905 125.102 121.223 -0.044 0.000 2.371 655 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 655 L C 0.754 177.618 176.870 -0.010 0.000 1.124 655 L CA -0.435 54.394 54.840 -0.019 0.000 0.816 655 L CB 0.952 43.002 42.059 -0.015 0.000 1.129 655 L HN 0.663 nan 8.230 nan 0.000 0.448 656 E N 1.905 122.105 120.200 0.000 0.000 2.342 656 E HA 0.144 4.494 4.350 -0.000 0.000 0.257 656 E C -0.441 176.163 176.600 0.007 0.000 1.150 656 E CA -0.854 55.548 56.400 0.003 0.000 0.926 656 E CB 0.928 30.632 29.700 0.007 0.000 1.074 656 E HN 0.335 nan 8.360 nan 0.000 0.449 657 K N 1.024 121.428 120.400 0.007 0.000 2.524 657 K HA -0.145 4.175 4.320 -0.000 0.000 0.279 657 K C -0.352 176.256 176.600 0.013 0.000 0.993 657 K CA 0.946 57.239 56.287 0.010 0.000 1.030 657 K CB -0.080 32.425 32.500 0.009 0.000 0.891 657 K HN 0.642 nan 8.250 nan 0.000 0.488 658 N N 0.778 119.487 118.700 0.015 0.000 2.936 658 N HA -0.239 4.501 4.740 -0.000 0.000 0.236 658 N C -0.959 174.564 175.510 0.022 0.000 0.930 658 N CA 1.178 54.239 53.050 0.018 0.000 0.966 658 N CB -0.631 37.867 38.487 0.017 0.000 1.090 658 N HN 0.667 nan 8.380 nan 0.000 0.592 659 D N 0.750 121.163 120.400 0.022 0.000 2.332 659 D HA 0.428 5.068 4.640 -0.000 0.000 0.252 659 D C -0.338 175.978 176.300 0.026 0.000 1.050 659 D CA 0.212 54.228 54.000 0.027 0.000 0.970 659 D CB 0.918 41.734 40.800 0.027 0.000 1.141 659 D HN 0.114 nan 8.370 nan 0.000 0.485 660 E N -0.185 120.034 120.200 0.031 0.000 2.383 660 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 660 E C -0.897 175.718 176.600 0.025 0.000 0.918 660 E CA -0.843 55.573 56.400 0.028 0.000 0.764 660 E CB 1.720 31.439 29.700 0.031 0.000 1.252 660 E HN 0.252 nan 8.360 nan 0.000 0.449 661 T N 1.122 115.680 114.554 0.007 0.000 2.916 661 T HA 0.058 4.408 4.350 -0.000 0.000 0.303 661 T C 1.128 175.808 174.700 -0.034 0.000 1.025 661 T CA 0.148 62.232 62.100 -0.028 0.000 1.142 661 T CB 0.575 69.416 68.868 -0.045 0.000 0.947 661 T HN 0.575 nan 8.240 nan 0.000 0.544 662 S N 1.316 116.974 115.700 -0.069 0.000 2.524 662 S HA 0.534 5.004 4.470 -0.000 0.000 0.222 662 S C 0.878 175.378 174.600 -0.166 0.000 1.040 662 S CA 0.063 58.251 58.200 -0.020 0.000 0.915 662 S CB 0.572 63.861 63.200 0.149 0.000 0.831 662 S HN 1.032 nan 8.310 nan 0.000 0.492 663 G N 0.360 108.761 108.800 -0.664 0.000 2.342 663 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 663 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 663 G C -2.472 171.724 174.900 -1.173 0.000 1.313 663 G CA -0.632 44.023 45.100 -0.743 0.000 0.830 663 G HN 0.579 nan 8.290 nan 0.000 0.506 664 L N -0.446 120.470 121.223 -0.512 0.000 2.455 664 L HA 0.911 5.251 4.340 -0.000 0.000 0.264 664 L C -1.034 175.891 176.870 0.091 0.000 0.968 664 L CA -0.973 53.742 54.840 -0.208 0.000 0.827 664 L CB 2.001 43.992 42.059 -0.113 0.000 1.317 664 L HN 0.585 nan 8.230 nan 0.000 0.407 665 R N 4.624 125.240 120.500 0.194 0.000 2.725 665 R HA 0.553 4.892 4.340 -0.000 0.000 0.277 665 R C -1.203 175.164 176.300 0.112 0.000 0.987 665 R CA -0.845 55.362 56.100 0.178 0.000 0.901 665 R CB 2.333 32.784 30.300 0.251 0.000 1.207 665 R HN 0.512 nan 8.270 nan 0.000 0.463 666 I N 1.650 122.263 120.570 0.071 0.000 2.441 666 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 666 I C 0.058 176.239 176.117 0.107 0.000 1.049 666 I CA -0.449 60.886 61.300 0.058 0.000 1.381 666 I CB 0.771 38.763 38.000 -0.014 0.000 1.409 666 I HN 0.534 nan 8.210 nan 0.000 0.523 667 W N 8.187 129.453 121.300 -0.056 0.000 2.376 667 W HA 0.351 5.011 4.660 -0.000 0.000 0.312 667 W C -0.211 176.207 176.519 -0.167 0.000 1.060 667 W CA -0.423 56.864 57.345 -0.097 0.000 1.221 667 W CB 0.816 30.226 29.460 -0.083 0.000 1.281 667 W HN 0.427 nan 8.180 nan 0.000 0.456 668 N N 4.202 122.363 118.700 -0.899 0.000 2.791 668 N HA 0.260 5.000 4.740 -0.000 0.000 0.265 668 N C 0.549 175.275 175.510 -1.308 0.000 1.580 668 N CA 0.424 52.914 53.050 -0.933 0.000 0.809 668 N CB 0.646 38.853 38.487 -0.467 0.000 1.178 668 N HN 0.874 nan 8.380 nan 0.000 0.499 669 G N 1.056 108.401 108.800 -2.425 0.000 2.162 669 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 669 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 669 G C -0.132 174.262 174.900 -0.844 0.000 0.976 669 G CA 0.329 44.537 45.100 -1.487 0.000 0.655 669 G HN 0.515 nan 8.290 nan 0.000 0.533 670 E N 0.853 120.534 120.200 -0.865 0.000 2.360 670 E HA 0.343 4.693 4.350 -0.000 0.000 0.269 670 E C -0.725 175.868 176.600 -0.013 0.000 1.022 670 E CA -1.095 55.135 56.400 -0.282 0.000 0.887 670 E CB 1.019 30.627 29.700 -0.154 0.000 0.990 670 E HN 0.224 nan 8.360 nan 0.000 0.426 671 P HA -0.128 nan 4.420 nan 0.000 0.221 671 P C -0.567 176.589 177.300 -0.240 0.000 1.150 671 P CA 1.317 64.269 63.100 -0.247 0.000 0.800 671 P CB 0.284 31.580 31.700 -0.675 0.000 0.787 672 Y N -1.150 119.278 120.300 0.213 0.000 2.602 672 Y HA 0.561 5.111 4.550 -0.000 0.000 0.342 672 Y C 0.371 176.362 175.900 0.152 0.000 1.029 672 Y CA -1.243 56.951 58.100 0.158 0.000 1.080 672 Y CB 1.273 39.783 38.460 0.084 0.000 1.284 672 Y HN -0.342 nan 8.280 nan 0.000 0.485 673 L N 2.617 124.009 121.223 0.282 0.000 2.386 673 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 673 L C -1.208 175.716 176.870 0.091 0.000 0.993 673 L CA -0.764 54.172 54.840 0.160 0.000 0.819 673 L CB 2.014 44.135 42.059 0.104 0.000 1.294 673 L HN 0.394 nan 8.230 nan 0.000 0.414 674 L N 3.750 125.005 121.223 0.054 0.000 2.255 674 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 674 L C -0.155 176.704 176.870 -0.019 0.000 1.046 674 L CA -0.732 54.118 54.840 0.016 0.000 0.816 674 L CB 1.477 43.554 42.059 0.031 0.000 1.197 674 L HN 0.297 nan 8.230 nan 0.000 0.427 675 V N 5.618 125.511 119.914 -0.034 0.000 2.521 675 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 675 V C 0.395 176.480 176.094 -0.015 0.000 1.034 675 V CA 0.345 62.611 62.300 -0.058 0.000 1.045 675 V CB 0.956 32.750 31.823 -0.048 0.000 0.974 675 V HN 0.491 nan 8.190 nan 0.000 0.480 676 I N 5.020 125.588 120.570 -0.003 0.000 2.436 676 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 676 I C 0.342 176.505 176.117 0.077 0.000 1.010 676 I CA -0.339 61.015 61.300 0.089 0.000 1.098 676 I CB 2.318 40.408 38.000 0.151 0.000 1.266 676 I HN 0.698 nan 8.210 nan 0.000 0.434 677 T N 1.840 116.459 114.554 0.108 0.000 2.948 677 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 677 T C 1.078 175.850 174.700 0.121 0.000 1.019 677 T CA -0.206 61.950 62.100 0.093 0.000 1.013 677 T CB 1.995 70.906 68.868 0.071 0.000 1.117 677 T HN 0.589 nan 8.240 nan 0.000 0.533 678 A N 0.868 123.747 122.820 0.098 0.000 1.940 678 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 678 A C 1.919 179.570 177.584 0.112 0.000 1.176 678 A CA 0.982 53.077 52.037 0.096 0.000 0.631 678 A CB -0.571 18.475 19.000 0.077 0.000 0.814 678 A HN 0.677 nan 8.150 nan 0.000 0.446 679 K N -0.905 119.560 120.400 0.109 0.000 2.469 679 K HA 0.229 4.549 4.320 -0.000 0.000 0.201 679 K C 0.892 177.590 176.600 0.163 0.000 1.028 679 K CA 0.590 56.946 56.287 0.115 0.000 1.170 679 K CB -0.367 32.181 32.500 0.080 0.000 0.874 679 K HN 0.790 nan 8.250 nan 0.000 0.507 680 G N 1.884 110.824 108.800 0.234 0.000 2.132 680 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.234 680 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.234 680 G C -0.168 174.863 174.900 0.218 0.000 0.989 680 G CA -0.215 45.121 45.100 0.394 0.000 0.676 680 G HN 0.331 nan 8.290 nan 0.000 0.522 681 R N -0.689 119.883 120.500 0.120 0.000 2.459 681 R HA 0.659 4.999 4.340 -0.000 0.000 0.281 681 R C -0.218 176.084 176.300 0.003 0.000 1.050 681 R CA -0.459 55.653 56.100 0.020 0.000 1.055 681 R CB 1.821 32.132 30.300 0.017 0.000 1.045 681 R HN 0.119 nan 8.270 nan 0.000 0.495 682 V N 2.305 122.172 119.914 -0.079 0.000 2.841 682 V HA 0.442 4.562 4.120 -0.000 0.000 0.310 682 V C -0.716 175.328 176.094 -0.083 0.000 1.090 682 V CA -0.914 61.335 62.300 -0.086 0.000 0.930 682 V CB 2.088 33.796 31.823 -0.193 0.000 1.014 682 V HN 0.840 nan 8.190 nan 0.000 0.425 683 K N 2.101 122.465 120.400 -0.061 0.000 2.512 683 K HA 0.725 5.045 4.320 -0.000 0.000 0.263 683 K C -1.365 175.202 176.600 -0.055 0.000 0.966 683 K CA -1.107 55.141 56.287 -0.064 0.000 0.851 683 K CB 2.998 35.468 32.500 -0.049 0.000 1.395 683 K HN 0.468 nan 8.250 nan 0.000 0.440 684 K N 2.854 123.212 120.400 -0.069 0.000 2.274 684 K HA 0.418 4.738 4.320 -0.000 0.000 0.262 684 K C -0.721 175.861 176.600 -0.030 0.000 0.961 684 K CA -0.825 55.422 56.287 -0.066 0.000 0.833 684 K CB 0.807 33.206 32.500 -0.167 0.000 1.102 684 K HN 0.737 nan 8.250 nan 0.000 0.436 685 I N -0.314 120.282 120.570 0.044 0.000 2.892 685 I HA 0.430 4.600 4.170 -0.000 0.000 0.306 685 I C -0.121 176.116 176.117 0.200 0.000 1.078 685 I CA -0.954 60.391 61.300 0.076 0.000 1.032 685 I CB 1.981 39.999 38.000 0.030 0.000 1.229 685 I HN 0.463 nan 8.210 nan 0.000 0.435 686 S N 1.263 117.066 115.700 0.173 0.000 2.572 686 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 686 S C 1.139 175.749 174.600 0.016 0.000 1.341 686 S CA 0.532 58.815 58.200 0.137 0.000 1.043 686 S CB 0.250 63.449 63.200 -0.001 0.000 0.887 686 S HN 0.948 nan 8.310 nan 0.000 0.516 687 H N 2.148 121.225 119.070 0.011 0.000 2.422 687 H HA 0.021 4.577 4.556 -0.000 0.000 0.298 687 H C 1.438 176.674 175.328 -0.153 0.000 1.098 687 H CA 1.918 57.902 56.048 -0.106 0.000 1.315 687 H CB -0.305 29.363 29.762 -0.157 0.000 1.382 687 H HN 0.779 nan 8.280 nan 0.000 0.523 688 E N 0.604 120.267 120.200 -0.895 0.000 2.401 688 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 688 E C 1.503 177.941 176.600 -0.270 0.000 1.023 688 E CA 0.586 56.612 56.400 -0.623 0.000 0.859 688 E CB 0.030 29.401 29.700 -0.547 0.000 0.780 688 E HN 0.608 nan 8.360 nan 0.000 0.523 689 E N 0.085 120.173 120.200 -0.188 0.000 2.338 689 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 689 E C 0.500 177.047 176.600 -0.088 0.000 1.007 689 E CA 0.720 57.058 56.400 -0.103 0.000 0.849 689 E CB 0.167 29.830 29.700 -0.063 0.000 0.774 689 E HN 0.348 nan 8.360 nan 0.000 0.506 690 I N 3.183 123.687 120.570 -0.109 0.000 2.382 690 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 690 I C -2.303 173.758 176.117 -0.093 0.000 1.007 690 I CA -2.223 59.027 61.300 -0.083 0.000 1.142 690 I CB 1.763 39.718 38.000 -0.076 0.000 1.289 690 I HN -0.252 nan 8.210 nan 0.000 0.453 691 P HA 0.088 nan 4.420 nan 0.000 0.275 691 P C -0.798 176.465 177.300 -0.062 0.000 1.228 691 P CA -0.533 62.531 63.100 -0.060 0.000 0.786 691 P CB 1.107 32.782 31.700 -0.040 0.000 0.927 692 K N 1.854 122.208 120.400 -0.077 0.000 2.322 692 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 692 K C 0.184 176.747 176.600 -0.061 0.000 1.042 692 K CA -0.015 56.202 56.287 -0.118 0.000 0.958 692 K CB 0.266 32.641 32.500 -0.208 0.000 0.984 692 K HN 0.633 nan 8.250 nan 0.000 0.473 693 T N 0.227 114.768 114.554 -0.021 0.000 2.693 693 T HA 0.364 4.714 4.350 -0.000 0.000 0.278 693 T C -0.153 174.560 174.700 0.022 0.000 0.994 693 T CA -1.064 61.036 62.100 -0.000 0.000 1.033 693 T CB 0.714 69.588 68.868 0.010 0.000 1.342 693 T HN 0.490 nan 8.240 nan 0.000 0.538 694 N N 1.006 119.699 118.700 -0.011 0.000 2.381 694 N HA 0.246 4.986 4.740 -0.000 0.000 0.254 694 N C 0.407 175.829 175.510 -0.147 0.000 1.264 694 N CA -0.509 52.508 53.050 -0.055 0.000 0.942 694 N CB 0.594 39.032 38.487 -0.080 0.000 1.190 694 N HN 0.729 nan 8.380 nan 0.000 0.495 695 R N -1.003 119.229 120.500 -0.447 0.000 2.738 695 R HA 0.338 4.678 4.340 -0.000 0.000 0.268 695 R C 0.776 176.832 176.300 -0.406 0.000 1.062 695 R CA 0.276 55.852 56.100 -0.875 0.000 1.158 695 R CB -0.035 29.407 30.300 -1.430 0.000 1.046 695 R HN 0.678 nan 8.270 nan 0.000 0.493 696 G N 0.236 108.840 108.800 -0.328 0.000 2.175 696 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 696 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 696 G C 0.199 175.028 174.900 -0.118 0.000 0.982 696 G CA 0.018 44.997 45.100 -0.201 0.000 0.641 696 G HN 0.903 nan 8.290 nan 0.000 0.527 697 V N -1.885 117.980 119.914 -0.083 0.000 3.319 697 V HA 0.567 4.687 4.120 -0.000 0.000 0.303 697 V C 1.666 177.748 176.094 -0.020 0.000 1.094 697 V CA 0.615 62.892 62.300 -0.038 0.000 1.106 697 V CB 0.849 32.665 31.823 -0.012 0.000 1.099 697 V HN 0.171 nan 8.190 nan 0.000 0.476 698 K N 1.437 121.830 120.400 -0.011 0.000 2.217 698 K HA 0.302 4.622 4.320 -0.000 0.000 0.202 698 K C 0.995 177.606 176.600 0.019 0.000 1.051 698 K CA 0.912 57.198 56.287 -0.001 0.000 0.952 698 K CB -0.383 32.115 32.500 -0.003 0.000 0.736 698 K HN 1.392 nan 8.250 nan 0.000 0.453 699 G N 0.753 109.569 108.800 0.026 0.000 2.730 699 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 699 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 699 G C -0.626 174.291 174.900 0.028 0.000 1.343 699 G CA -0.841 44.284 45.100 0.041 0.000 0.826 699 G HN 0.050 nan 8.290 nan 0.000 0.582 700 T N 2.023 116.594 114.554 0.027 0.000 2.799 700 T HA 0.488 4.838 4.350 -0.000 0.000 0.286 700 T C 0.206 174.918 174.700 0.019 0.000 0.973 700 T CA -0.464 61.645 62.100 0.014 0.000 1.035 700 T CB 1.510 70.379 68.868 0.001 0.000 0.932 700 T HN 0.499 nan 8.240 nan 0.000 0.469 701 E N 2.359 122.567 120.200 0.014 0.000 2.257 701 E HA 0.162 4.512 4.350 -0.000 0.000 0.278 701 E C 0.804 177.408 176.600 0.006 0.000 1.049 701 E CA 0.035 56.444 56.400 0.015 0.000 0.876 701 E CB 1.282 30.989 29.700 0.012 0.000 1.035 701 E HN 0.562 nan 8.360 nan 0.000 0.419 702 V N 0.384 120.302 119.914 0.006 0.000 3.485 702 V HA -0.005 4.115 4.120 -0.000 0.000 0.280 702 V C 1.626 177.715 176.094 -0.009 0.000 1.495 702 V CA 0.723 63.020 62.300 -0.006 0.000 1.018 702 V CB 0.415 32.229 31.823 -0.015 0.000 0.818 702 V HN 0.497 nan 8.190 nan 0.000 0.436 703 S N 1.275 116.974 115.700 -0.002 0.000 2.406 703 S HA 0.213 4.683 4.470 -0.000 0.000 0.228 703 S C 2.003 176.601 174.600 -0.003 0.000 1.020 703 S CA 1.410 59.607 58.200 -0.004 0.000 0.965 703 S CB -0.524 62.681 63.200 0.008 0.000 0.798 703 S HN 2.093 nan 8.310 nan 0.000 0.488 704 G N 0.376 109.177 108.800 0.000 0.000 2.153 704 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.252 704 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.252 704 G C 0.134 175.035 174.900 0.002 0.000 0.994 704 G CA 0.671 45.770 45.100 -0.001 0.000 0.698 704 G HN 1.130 nan 8.290 nan 0.000 0.521 705 T N -2.214 112.345 114.554 0.008 0.000 2.821 705 T HA 0.576 4.926 4.350 -0.000 0.000 0.306 705 T C 0.741 175.451 174.700 0.018 0.000 1.313 705 T CA -0.157 61.950 62.100 0.011 0.000 1.012 705 T CB 1.119 69.994 68.868 0.012 0.000 1.298 705 T HN -0.102 nan 8.240 nan 0.000 0.502 706 K N 1.077 121.488 120.400 0.019 0.000 2.418 706 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 706 K C 0.351 176.968 176.600 0.029 0.000 1.035 706 K CA 0.104 56.404 56.287 0.023 0.000 1.003 706 K CB -0.206 32.305 32.500 0.019 0.000 0.793 706 K HN 0.568 nan 8.250 nan 0.000 0.494 707 D N 2.382 122.800 120.400 0.030 0.000 2.455 707 D HA -0.045 4.595 4.640 -0.000 0.000 0.241 707 D C -0.302 176.026 176.300 0.045 0.000 1.138 707 D CA 0.242 54.265 54.000 0.039 0.000 0.877 707 D CB 0.812 41.636 40.800 0.040 0.000 1.187 707 D HN 0.118 nan 8.370 nan 0.000 0.451 708 T N 1.481 116.067 114.554 0.054 0.000 2.916 708 T HA 0.191 4.541 4.350 -0.000 0.000 0.303 708 T C 0.451 175.195 174.700 0.073 0.000 1.025 708 T CA -0.930 61.209 62.100 0.064 0.000 1.142 708 T CB 0.717 69.625 68.868 0.067 0.000 0.947 708 T HN 0.291 nan 8.240 nan 0.000 0.544 709 L N 4.596 125.869 121.223 0.084 0.000 2.315 709 L HA 0.379 4.719 4.340 -0.000 0.000 0.283 709 L C 0.898 177.852 176.870 0.140 0.000 1.089 709 L CA 0.145 55.034 54.840 0.082 0.000 0.833 709 L CB 0.905 43.008 42.059 0.075 0.000 1.170 709 L HN 0.703 nan 8.230 nan 0.000 0.442 710 V N 4.112 124.095 119.914 0.115 0.000 3.263 710 V HA 0.335 4.455 4.120 -0.000 0.000 0.248 710 V C 0.144 176.363 176.094 0.210 0.000 1.145 710 V CA 0.754 63.154 62.300 0.165 0.000 1.107 710 V CB 0.177 32.066 31.823 0.111 0.000 0.797 710 V HN 0.939 nan 8.190 nan 0.000 0.467 711 D N -1.080 119.330 120.400 0.017 0.000 2.671 711 D HA 0.372 5.012 4.640 -0.000 0.000 0.273 711 D C -1.991 174.053 176.300 -0.426 0.000 1.264 711 D CA -0.353 53.574 54.000 -0.120 0.000 0.788 711 D CB 2.311 43.140 40.800 0.049 0.000 1.324 711 D HN 0.068 nan 8.370 nan 0.000 0.424 712 L N 2.454 123.372 121.223 -0.509 0.000 2.518 712 L HA 0.451 4.791 4.340 -0.000 0.000 0.262 712 L C -1.608 175.191 176.870 -0.118 0.000 0.982 712 L CA -0.423 54.180 54.840 -0.395 0.000 0.873 712 L CB 1.053 42.700 42.059 -0.688 0.000 1.198 712 L HN 0.269 nan 8.230 nan 0.000 0.427 713 I N 6.273 126.825 120.570 -0.030 0.000 2.312 713 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 713 I C -2.124 174.035 176.117 0.071 0.000 1.008 713 I CA -2.309 59.011 61.300 0.034 0.000 1.226 713 I CB 1.206 39.230 38.000 0.040 0.000 1.371 713 I HN 0.364 nan 8.210 nan 0.000 0.468 714 P HA 0.298 nan 4.420 nan 0.000 0.268 714 P C -0.609 176.742 177.300 0.085 0.000 1.205 714 P CA 0.040 63.217 63.100 0.127 0.000 0.771 714 P CB 0.572 32.333 31.700 0.102 0.000 0.858 715 I N -1.220 119.421 120.570 0.120 0.000 2.692 715 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 715 I C 0.202 176.400 176.117 0.135 0.000 1.200 715 I CA -0.910 60.456 61.300 0.111 0.000 1.036 715 I CB 2.930 41.008 38.000 0.130 0.000 1.258 715 I HN 0.166 nan 8.210 nan 0.000 0.421 716 K N 2.848 123.291 120.400 0.071 0.000 2.216 716 K HA 0.278 4.598 4.320 -0.000 0.000 0.207 716 K C 1.072 177.735 176.600 0.106 0.000 1.041 716 K CA 0.467 56.788 56.287 0.057 0.000 0.966 716 K CB 0.476 32.962 32.500 -0.022 0.000 0.955 716 K HN 0.771 nan 8.250 nan 0.000 0.468 717 E N -0.413 119.827 120.200 0.068 0.000 2.406 717 E HA 0.141 4.491 4.350 -0.000 0.000 0.204 717 E C -0.500 176.130 176.600 0.049 0.000 0.820 717 E CA 0.314 56.753 56.400 0.065 0.000 1.136 717 E CB 1.365 31.089 29.700 0.039 0.000 1.129 717 E HN 0.231 nan 8.360 nan 0.000 0.530 718 E N 0.434 120.656 120.200 0.038 0.000 2.381 718 E HA 0.328 4.677 4.350 -0.000 0.000 0.286 718 E C -1.386 175.228 176.600 0.024 0.000 0.960 718 E CA -0.528 55.891 56.400 0.031 0.000 0.793 718 E CB 2.171 31.888 29.700 0.029 0.000 1.225 718 E HN -0.071 nan 8.360 nan 0.000 0.420 719 V N -0.060 119.866 119.914 0.020 0.000 2.960 719 V HA 0.725 4.845 4.120 -0.000 0.000 0.315 719 V C -0.786 175.296 176.094 -0.020 0.000 1.087 719 V CA -0.661 61.642 62.300 0.005 0.000 0.982 719 V CB 1.906 33.734 31.823 0.008 0.000 1.039 719 V HN 0.709 nan 8.190 nan 0.000 0.437 720 E N 2.759 122.922 120.200 -0.062 0.000 2.210 720 E HA 0.700 5.050 4.350 -0.000 0.000 0.266 720 E C -1.494 174.915 176.600 -0.317 0.000 0.883 720 E CA -0.618 55.658 56.400 -0.208 0.000 0.761 720 E CB 2.515 32.148 29.700 -0.112 0.000 1.156 720 E HN 0.648 nan 8.360 nan 0.000 0.412 721 L N 3.017 123.950 121.223 -0.482 0.000 2.365 721 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 721 L C -0.929 175.649 176.870 -0.487 0.000 1.000 721 L CA -1.179 53.448 54.840 -0.355 0.000 0.819 721 L CB 1.528 43.465 42.059 -0.203 0.000 1.284 721 L HN 0.330 nan 8.230 nan 0.000 0.418 722 L N 4.331 125.393 121.223 -0.269 0.000 2.275 722 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 722 L C -0.773 175.887 176.870 -0.350 0.000 1.046 722 L CA 0.046 54.769 54.840 -0.195 0.000 0.805 722 L CB 0.812 42.868 42.059 -0.004 0.000 1.193 722 L HN 0.307 nan 8.230 nan 0.000 0.426 723 I N 4.478 124.665 120.570 -0.638 0.000 2.406 723 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 723 I C -0.036 175.655 176.117 -0.710 0.000 0.999 723 I CA -0.257 60.533 61.300 -0.851 0.000 1.124 723 I CB 1.566 38.560 38.000 -1.677 0.000 1.289 723 I HN 0.571 nan 8.210 nan 0.000 0.441 724 T N 4.104 118.436 114.554 -0.370 0.000 2.908 724 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 724 T C 0.160 174.803 174.700 -0.096 0.000 1.034 724 T CA -0.574 61.413 62.100 -0.187 0.000 1.010 724 T CB 2.359 71.167 68.868 -0.100 0.000 1.068 724 T HN 0.754 nan 8.240 nan 0.000 0.481 725 T N -1.652 112.893 114.554 -0.015 0.000 2.916 725 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 725 T C 1.002 175.719 174.700 0.028 0.000 1.064 725 T CA -0.992 61.126 62.100 0.029 0.000 1.011 725 T CB 1.994 70.915 68.868 0.088 0.000 1.152 725 T HN 0.531 nan 8.240 nan 0.000 0.510 726 K N 0.380 120.799 120.400 0.033 0.000 2.147 726 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 726 K C 0.828 177.445 176.600 0.027 0.000 1.049 726 K CA 1.395 57.699 56.287 0.028 0.000 0.936 726 K CB -0.204 32.314 32.500 0.031 0.000 0.722 726 K HN 0.511 nan 8.250 nan 0.000 0.446 727 N N -0.329 118.392 118.700 0.035 0.000 2.314 727 N HA 0.072 4.812 4.740 -0.000 0.000 0.200 727 N C 0.409 175.938 175.510 0.032 0.000 1.135 727 N CA 0.892 53.961 53.050 0.031 0.000 0.835 727 N CB 1.123 39.630 38.487 0.033 0.000 0.989 727 N HN 0.478 nan 8.380 nan 0.000 0.478 728 G N 0.144 108.964 108.800 0.033 0.000 2.168 728 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.197 728 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.197 728 G C 0.009 174.936 174.900 0.044 0.000 0.997 728 G CA -0.427 44.691 45.100 0.030 0.000 0.658 728 G HN 0.290 nan 8.290 nan 0.000 0.513 729 K N 0.336 120.778 120.400 0.070 0.000 2.126 729 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 729 K C 0.118 176.774 176.600 0.093 0.000 1.007 729 K CA 0.300 56.657 56.287 0.116 0.000 0.928 729 K CB 1.550 34.174 32.500 0.207 0.000 1.013 729 K HN 0.766 nan 8.250 nan 0.000 0.473 730 A N 2.744 125.629 122.820 0.108 0.000 2.442 730 A HA 0.583 4.903 4.320 -0.000 0.000 0.284 730 A C -1.202 176.442 177.584 0.100 0.000 1.058 730 A CA -0.798 51.247 52.037 0.014 0.000 0.738 730 A CB 0.203 19.203 19.000 0.000 0.000 1.242 730 A HN 0.660 nan 8.150 nan 0.000 0.421 731 F N 0.229 120.158 119.950 -0.035 0.000 2.629 731 F HA 0.846 5.373 4.527 0.000 0.000 0.316 731 F C -1.274 174.546 175.800 0.033 0.000 1.081 731 F CA -1.535 56.463 58.000 -0.005 0.000 0.954 731 F CB 1.176 40.145 39.000 -0.052 0.000 1.337 731 F HN 0.464 nan 8.300 nan 0.000 0.474 732 Y N 0.981 121.365 120.300 0.140 0.000 2.393 732 Y HA 0.559 5.108 4.550 -0.000 0.000 0.341 732 Y C -1.409 174.592 175.900 0.169 0.000 0.988 732 Y CA -0.605 57.530 58.100 0.058 0.000 1.078 732 Y CB 1.725 40.219 38.460 0.057 0.000 1.203 732 Y HN 0.887 nan 8.280 nan 0.000 0.453 733 D N 3.357 123.692 120.400 -0.109 0.000 2.819 733 D HA 0.393 5.033 4.640 -0.000 0.000 0.232 733 D C -1.727 174.547 176.300 -0.043 0.000 1.160 733 D CA -0.704 53.369 54.000 0.122 0.000 0.858 733 D CB 1.406 42.438 40.800 0.386 0.000 1.610 733 D HN 0.426 nan 8.370 nan 0.000 0.481 734 K N 2.861 123.309 120.400 0.079 0.000 2.307 734 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 734 K C -0.690 175.952 176.600 0.070 0.000 0.973 734 K CA -0.625 55.692 56.287 0.050 0.000 0.846 734 K CB 1.800 34.355 32.500 0.093 0.000 1.100 734 K HN 0.394 nan 8.250 nan 0.000 0.438 735 I N 2.554 123.154 120.570 0.049 0.000 2.410 735 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 735 I C -0.350 175.780 176.117 0.021 0.000 1.009 735 I CA -0.840 60.482 61.300 0.037 0.000 1.111 735 I CB 1.449 39.476 38.000 0.045 0.000 1.262 735 I HN 0.550 nan 8.210 nan 0.000 0.443 736 N N 5.032 123.738 118.700 0.010 0.000 2.455 736 N HA 0.061 4.801 4.740 -0.000 0.000 0.280 736 N C 0.893 176.394 175.510 -0.015 0.000 1.055 736 N CA -0.311 52.743 53.050 0.007 0.000 0.961 736 N CB 1.838 40.330 38.487 0.008 0.000 1.121 736 N HN 0.627 nan 8.380 nan 0.000 0.476 737 Q N 4.443 124.237 119.800 -0.010 0.000 2.197 737 Q HA -0.242 4.098 4.340 -0.000 0.000 0.207 737 Q C 1.507 177.443 176.000 -0.107 0.000 0.984 737 Q CA 1.920 57.685 55.803 -0.064 0.000 0.869 737 Q CB -0.344 28.378 28.738 -0.026 0.000 0.906 737 Q HN 0.731 nan 8.270 nan 0.000 0.426 738 K N 0.112 120.478 120.400 -0.056 0.000 2.280 738 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 738 K C 0.691 177.251 176.600 -0.065 0.000 1.047 738 K CA 1.528 57.782 56.287 -0.056 0.000 0.942 738 K CB -0.150 32.337 32.500 -0.022 0.000 0.739 738 K HN 0.191 nan 8.250 nan 0.000 0.457 739 D N 1.124 121.487 120.400 -0.062 0.000 2.144 739 D HA -0.041 4.598 4.640 -0.000 0.000 0.200 739 D C 0.631 176.878 176.300 -0.088 0.000 0.978 739 D CA 0.784 54.745 54.000 -0.065 0.000 0.833 739 D CB 0.107 40.873 40.800 -0.058 0.000 0.961 739 D HN 0.230 nan 8.370 nan 0.000 0.470 740 I N 2.306 122.810 120.570 -0.111 0.000 2.330 740 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 740 I C -2.347 173.683 176.117 -0.145 0.000 1.001 740 I CA -2.681 58.542 61.300 -0.127 0.000 1.193 740 I CB 1.051 38.969 38.000 -0.136 0.000 1.345 740 I HN -0.359 nan 8.210 nan 0.000 0.461 741 P HA 0.069 nan 4.420 nan 0.000 0.269 741 P C -0.207 177.015 177.300 -0.130 0.000 1.215 741 P CA -0.499 62.534 63.100 -0.111 0.000 0.780 741 P CB 0.640 32.292 31.700 -0.079 0.000 0.898 742 L N 2.314 123.462 121.223 -0.126 0.000 2.410 742 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 742 L C 0.055 176.890 176.870 -0.058 0.000 1.144 742 L CA 1.108 55.884 54.840 -0.106 0.000 0.863 742 L CB -0.471 41.550 42.059 -0.063 0.000 1.140 742 L HN 0.279 nan 8.230 nan 0.000 0.463 743 S N 1.943 117.615 115.700 -0.047 0.000 2.726 743 S HA 0.793 5.263 4.470 -0.000 0.000 0.308 743 S C -0.136 174.455 174.600 -0.016 0.000 1.115 743 S CA -0.171 58.010 58.200 -0.032 0.000 0.965 743 S CB 1.750 64.928 63.200 -0.038 0.000 1.145 743 S HN 0.837 nan 8.310 nan 0.000 0.532 744 T N -1.212 113.332 114.554 -0.016 0.000 2.870 744 T HA 0.483 4.833 4.350 -0.000 0.000 0.277 744 T C 0.718 175.409 174.700 -0.014 0.000 1.000 744 T CA -0.757 61.336 62.100 -0.013 0.000 0.982 744 T CB 0.663 69.523 68.868 -0.014 0.000 1.249 744 T HN 0.413 nan 8.240 nan 0.000 0.589 745 K N 0.022 120.413 120.400 -0.015 0.000 2.147 745 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 745 K C 2.134 178.727 176.600 -0.012 0.000 1.049 745 K CA 1.120 57.399 56.287 -0.014 0.000 0.936 745 K CB -0.074 32.417 32.500 -0.015 0.000 0.722 745 K HN 0.480 nan 8.250 nan 0.000 0.446 746 K N 0.608 121.001 120.400 -0.012 0.000 2.365 746 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 746 K C 0.259 176.853 176.600 -0.011 0.000 1.042 746 K CA 0.038 56.319 56.287 -0.010 0.000 0.987 746 K CB 0.365 32.859 32.500 -0.009 0.000 0.779 746 K HN -0.029 nan 8.250 nan 0.000 0.484 747 S N 1.485 117.176 115.700 -0.014 0.000 2.560 747 S HA 0.070 4.540 4.470 -0.000 0.000 0.284 747 S C 0.398 174.988 174.600 -0.016 0.000 1.327 747 S CA -0.076 58.114 58.200 -0.017 0.000 1.055 747 S CB 0.451 63.637 63.200 -0.023 0.000 0.868 747 S HN 0.125 nan 8.310 nan 0.000 0.506 748 I N 5.207 125.768 120.570 -0.016 0.000 2.352 748 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 748 I C -1.860 174.245 176.117 -0.021 0.000 1.036 748 I CA -2.178 59.114 61.300 -0.014 0.000 1.336 748 I CB 0.488 38.482 38.000 -0.011 0.000 1.407 748 I HN 0.354 nan 8.210 nan 0.000 0.497 749 P HA 0.097 nan 4.420 nan 0.000 0.269 749 P C -0.712 176.566 177.300 -0.035 0.000 1.215 749 P CA -0.384 62.697 63.100 -0.032 0.000 0.780 749 P CB 0.741 32.426 31.700 -0.024 0.000 0.898 750 R N 1.015 121.481 120.500 -0.056 0.000 2.428 750 R HA 0.329 4.668 4.340 -0.000 0.000 0.294 750 R C -0.066 176.185 176.300 -0.082 0.000 1.000 750 R CA -0.453 55.609 56.100 -0.064 0.000 0.960 750 R CB 0.673 30.927 30.300 -0.076 0.000 1.076 750 R HN 0.570 nan 8.270 nan 0.000 0.475 751 T N 1.040 115.555 114.554 -0.066 0.000 2.867 751 T HA 0.053 4.403 4.350 -0.000 0.000 0.297 751 T C 0.845 175.451 174.700 -0.157 0.000 0.989 751 T CA -0.204 61.853 62.100 -0.072 0.000 1.159 751 T CB 1.162 70.011 68.868 -0.031 0.000 0.928 751 T HN 0.826 nan 8.240 nan 0.000 0.538 752 R N 2.473 122.809 120.500 -0.273 0.000 2.140 752 R HA 0.202 4.542 4.340 -0.000 0.000 0.200 752 R C -0.143 175.862 176.300 -0.492 0.000 1.069 752 R CA -0.233 55.544 56.100 -0.539 0.000 1.088 752 R CB 0.613 30.276 30.300 -1.062 0.000 1.012 752 R HN 0.695 nan 8.270 nan 0.000 0.500 753 W N 2.693 124.005 121.300 0.020 0.000 2.361 753 W HA 0.411 5.071 4.660 -0.000 0.000 0.314 753 W C -0.791 175.714 176.519 -0.024 0.000 1.041 753 W CA -0.909 56.431 57.345 -0.010 0.000 1.241 753 W CB 1.103 30.607 29.460 0.072 0.000 1.279 753 W HN -0.065 nan 8.180 nan 0.000 0.436 754 K N 3.668 124.146 120.400 0.130 0.000 2.310 754 K HA 0.285 4.605 4.320 -0.000 0.000 0.290 754 K C 0.775 177.408 176.600 0.056 0.000 1.077 754 K CA -0.079 56.249 56.287 0.067 0.000 0.922 754 K CB 0.965 33.479 32.500 0.024 0.000 1.057 754 K HN 0.427 nan 8.250 nan 0.000 0.479 755 L N 2.560 123.826 121.223 0.072 0.000 2.920 755 L HA 0.070 4.410 4.340 -0.000 0.000 0.257 755 L C 0.595 177.493 176.870 0.047 0.000 1.150 755 L CA 0.005 54.883 54.840 0.063 0.000 0.959 755 L CB 0.054 42.178 42.059 0.107 0.000 1.321 755 L HN 0.800 nan 8.230 nan 0.000 0.555 756 E N 1.022 121.247 120.200 0.041 0.000 3.357 756 E HA -0.363 3.987 4.350 -0.000 0.000 0.416 756 E C 0.341 176.963 176.600 0.037 0.000 1.565 756 E CA 1.916 58.335 56.400 0.033 0.000 1.422 756 E CB -0.943 28.771 29.700 0.023 0.000 1.536 756 E HN 0.571 nan 8.360 nan 0.000 0.459 757 D N 1.447 121.866 120.400 0.032 0.000 2.355 757 D HA 0.027 4.667 4.640 -0.000 0.000 0.218 757 D C 0.422 176.745 176.300 0.038 0.000 1.004 757 D CA 0.444 54.463 54.000 0.032 0.000 0.880 757 D CB -0.207 40.608 40.800 0.025 0.000 0.911 757 D HN 0.112 nan 8.370 nan 0.000 0.528 758 D N 1.092 121.519 120.400 0.045 0.000 2.377 758 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 758 D C -0.048 176.291 176.300 0.065 0.000 1.196 758 D CA -0.151 53.881 54.000 0.053 0.000 0.962 758 D CB 0.902 41.736 40.800 0.058 0.000 1.127 758 D HN 0.355 nan 8.370 nan 0.000 0.471 759 E N 0.356 120.597 120.200 0.068 0.000 2.343 759 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 759 E C -0.732 175.909 176.600 0.069 0.000 0.910 759 E CA -0.788 55.656 56.400 0.073 0.000 0.757 759 E CB 0.819 30.555 29.700 0.060 0.000 1.218 759 E HN 0.306 nan 8.360 nan 0.000 0.435 760 I N 3.706 124.321 120.570 0.075 0.000 2.618 760 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 760 I C 1.169 177.303 176.117 0.029 0.000 1.146 760 I CA 0.144 61.465 61.300 0.036 0.000 1.425 760 I CB 0.431 38.449 38.000 0.031 0.000 1.383 760 I HN 0.660 nan 8.210 nan 0.000 0.562 761 I N 1.713 122.286 120.570 0.005 0.000 4.032 761 I HA 0.311 4.481 4.170 -0.000 0.000 0.313 761 I C 0.184 176.308 176.117 0.012 0.000 1.272 761 I CA 0.190 61.500 61.300 0.017 0.000 1.307 761 I CB 0.219 38.229 38.000 0.016 0.000 1.155 761 I HN 0.315 nan 8.210 nan 0.000 0.431 762 K N 1.648 122.034 120.400 -0.024 0.000 2.502 762 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 762 K C -1.436 175.116 176.600 -0.079 0.000 0.938 762 K CA -0.604 55.669 56.287 -0.022 0.000 0.819 762 K CB 3.676 36.164 32.500 -0.020 0.000 1.333 762 K HN -0.124 nan 8.250 nan 0.000 0.434 763 V N 1.573 121.459 119.914 -0.047 0.000 2.577 763 V HA 0.428 4.548 4.120 -0.000 0.000 0.303 763 V C -0.688 175.384 176.094 -0.037 0.000 1.042 763 V CA -0.964 61.283 62.300 -0.087 0.000 0.872 763 V CB 2.144 33.933 31.823 -0.057 0.000 0.998 763 V HN 0.453 nan 8.190 nan 0.000 0.423 764 V N 5.769 125.647 119.914 -0.059 0.000 2.448 764 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 764 V C -0.065 176.016 176.094 -0.022 0.000 1.025 764 V CA -0.521 61.774 62.300 -0.008 0.000 0.859 764 V CB 1.949 33.779 31.823 0.013 0.000 0.988 764 V HN 0.708 nan 8.190 nan 0.000 0.431 765 I N 5.622 126.194 120.570 0.004 0.000 2.379 765 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 765 I C 1.079 177.206 176.117 0.016 0.000 1.063 765 I CA -0.186 61.111 61.300 -0.005 0.000 1.351 765 I CB 0.792 38.796 38.000 0.006 0.000 1.410 765 I HN 0.591 nan 8.210 nan 0.000 0.505 766 K N 5.258 125.666 120.400 0.013 0.000 2.308 766 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 766 K C 0.172 176.815 176.600 0.072 0.000 1.049 766 K CA 0.707 57.040 56.287 0.076 0.000 0.991 766 K CB 0.420 33.026 32.500 0.177 0.000 0.836 766 K HN 0.510 nan 8.250 nan 0.000 0.500 767 K N -0.080 120.344 120.400 0.040 0.000 2.527 767 K HA 0.324 4.644 4.320 -0.000 0.000 0.260 767 K C -1.209 175.398 176.600 0.011 0.000 0.937 767 K CA -0.453 55.856 56.287 0.036 0.000 0.826 767 K CB 2.478 35.016 32.500 0.063 0.000 1.359 767 K HN -0.173 nan 8.250 nan 0.000 0.434 768 S N 1.851 117.553 115.700 0.004 0.000 2.689 768 S HA 0.268 4.738 4.470 -0.000 0.000 0.274 768 S C -1.621 172.970 174.600 -0.013 0.000 1.176 768 S CA -0.614 57.582 58.200 -0.006 0.000 1.014 768 S CB 0.737 63.926 63.200 -0.018 0.000 1.071 768 S HN 0.679 nan 8.310 nan 0.000 0.478 769 E N 0.000 120.196 120.200 -0.007 0.000 2.725 769 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 769 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 769 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 769 E HN 0.000 nan 8.360 nan 0.000 0.440