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_A 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 0.000 174.237 174.900 -1.105 0.000 0.946 494 G CA 0.000 44.834 45.100 -0.443 0.000 0.502 495 S N -1.353 113.697 115.700 -1.084 0.000 2.565 495 S HA 0.784 5.254 4.470 -0.000 0.000 0.269 495 S C -1.470 172.870 174.600 -0.433 0.000 1.153 495 S CA -0.739 56.966 58.200 -0.826 0.000 0.835 495 S CB 1.759 64.746 63.200 -0.355 0.000 1.122 495 S HN 0.925 nan 8.310 nan 0.000 0.462 496 I N 1.484 121.963 120.570 -0.153 0.000 2.582 496 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 496 I C -0.575 175.556 176.117 0.023 0.000 1.066 496 I CA -0.598 60.723 61.300 0.036 0.000 1.053 496 I CB 2.706 40.825 38.000 0.198 0.000 1.241 496 I HN 0.704 nan 8.210 nan 0.000 0.421 497 T N 5.776 120.340 114.554 0.017 0.000 2.728 497 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 497 T C -0.165 174.551 174.700 0.026 0.000 0.940 497 T CA -0.440 61.669 62.100 0.015 0.000 1.013 497 T CB 0.611 69.480 68.868 0.001 0.000 0.912 497 T HN 0.391 nan 8.240 nan 0.000 0.484 498 V N 0.888 120.820 119.914 0.031 0.000 2.769 498 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 498 V C -0.029 176.078 176.094 0.023 0.000 1.061 498 V CA -1.604 60.713 62.300 0.028 0.000 0.931 498 V CB 1.444 33.287 31.823 0.033 0.000 1.010 498 V HN 0.896 nan 8.190 nan 0.000 0.433 499 A N 3.365 126.194 122.820 0.016 0.000 2.331 499 A HA 0.756 5.076 4.320 -0.000 0.000 0.283 499 A C -0.249 177.339 177.584 0.006 0.000 1.142 499 A CA -0.512 51.532 52.037 0.012 0.000 0.812 499 A CB 0.898 19.902 19.000 0.008 0.000 1.074 499 A HN 1.275 nan 8.150 nan 0.000 0.497 500 V N 4.390 124.308 119.914 0.006 0.000 2.370 500 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 500 V C 0.090 176.179 176.094 -0.007 0.000 1.023 500 V CA -0.196 62.101 62.300 -0.004 0.000 0.857 500 V CB 0.876 32.700 31.823 0.002 0.000 0.985 500 V HN 0.771 nan 8.190 nan 0.000 0.443 501 L N 3.354 124.565 121.223 -0.019 0.000 2.365 501 L HA 0.458 4.798 4.340 -0.000 0.000 0.267 501 L C 1.340 178.194 176.870 -0.027 0.000 1.033 501 L CA -0.649 54.179 54.840 -0.019 0.000 0.802 501 L CB 1.200 43.246 42.059 -0.022 0.000 1.267 501 L HN 0.564 nan 8.230 nan 0.000 0.457 502 Q N 0.511 120.298 119.800 -0.021 0.000 2.291 502 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 502 Q C 0.661 176.637 176.000 -0.041 0.000 0.976 502 Q CA 1.416 57.206 55.803 -0.021 0.000 0.875 502 Q CB 0.029 28.761 28.738 -0.011 0.000 0.927 502 Q HN 0.693 nan 8.270 nan 0.000 0.450 503 D N -1.569 118.802 120.400 -0.049 0.000 2.328 503 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 503 D C 1.040 177.276 176.300 -0.106 0.000 1.066 503 D CA 0.757 54.716 54.000 -0.068 0.000 0.861 503 D CB 0.153 40.921 40.800 -0.054 0.000 0.912 503 D HN 0.244 nan 8.370 nan 0.000 0.521 504 G N -0.370 108.361 108.800 -0.114 0.000 2.175 504 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 504 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 504 G C 0.290 175.118 174.900 -0.121 0.000 0.982 504 G CA 0.166 45.171 45.100 -0.159 0.000 0.641 504 G HN 0.411 nan 8.290 nan 0.000 0.527 505 S N -0.016 115.634 115.700 -0.083 0.000 2.562 505 S HA 0.601 5.071 4.470 -0.000 0.000 0.281 505 S C 0.323 174.893 174.600 -0.050 0.000 1.333 505 S CA 0.257 58.419 58.200 -0.063 0.000 1.052 505 S CB 1.134 64.307 63.200 -0.045 0.000 0.884 505 S HN 0.432 nan 8.310 nan 0.000 0.506 506 I N 3.437 123.982 120.570 -0.043 0.000 2.468 506 I HA 0.469 4.639 4.170 -0.000 0.000 0.284 506 I C -0.868 175.240 176.117 -0.015 0.000 1.038 506 I CA -0.133 61.151 61.300 -0.026 0.000 1.083 506 I CB 1.002 38.985 38.000 -0.029 0.000 1.223 506 I HN 0.429 nan 8.210 nan 0.000 0.443 507 I N 7.370 127.937 120.570 -0.005 0.000 2.569 507 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 507 I C -2.523 173.600 176.117 0.010 0.000 1.088 507 I CA -2.185 59.115 61.300 -0.000 0.000 1.047 507 I CB 2.613 40.610 38.000 -0.005 0.000 1.237 507 I HN 0.194 nan 8.210 nan 0.000 0.421 508 P HA -0.048 nan 4.420 nan 0.000 0.263 508 P C 1.021 178.330 177.300 0.015 0.000 1.175 508 P CA 0.084 63.197 63.100 0.023 0.000 0.761 508 P CB 0.611 32.327 31.700 0.027 0.000 0.794 509 V N 3.656 123.578 119.914 0.015 0.000 2.392 509 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 509 V C 2.076 178.176 176.094 0.010 0.000 1.059 509 V CA 2.196 64.503 62.300 0.011 0.000 1.051 509 V CB -1.150 30.679 31.823 0.009 0.000 0.658 509 V HN 0.680 nan 8.190 nan 0.000 0.455 510 E N 0.811 121.017 120.200 0.010 0.000 2.511 510 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 510 E C 1.057 177.663 176.600 0.009 0.000 1.066 510 E CA 0.791 57.197 56.400 0.009 0.000 0.871 510 E CB -0.127 29.578 29.700 0.008 0.000 0.863 510 E HN 0.749 nan 8.360 nan 0.000 0.520 511 E N 0.793 120.998 120.200 0.009 0.000 2.558 511 E HA 0.248 4.598 4.350 -0.000 0.000 0.205 511 E C -0.113 176.490 176.600 0.005 0.000 1.006 511 E CA -0.301 56.103 56.400 0.006 0.000 0.961 511 E CB 0.497 30.200 29.700 0.006 0.000 1.044 511 E HN 0.176 nan 8.360 nan 0.000 0.465 512 L N 3.771 124.998 121.223 0.006 0.000 2.455 512 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 512 L C -1.621 175.252 176.870 0.004 0.000 1.174 512 L CA -1.377 53.466 54.840 0.005 0.000 0.869 512 L CB -0.053 42.010 42.059 0.008 0.000 1.130 512 L HN -0.021 nan 8.230 nan 0.000 0.474 513 P HA 0.069 nan 4.420 nan 0.000 0.278 513 P C 0.451 177.753 177.300 0.004 0.000 1.266 513 P CA -0.701 62.400 63.100 0.001 0.000 0.807 513 P CB 1.228 32.926 31.700 -0.002 0.000 1.094 514 L N 0.022 121.247 121.223 0.004 0.000 2.056 514 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 514 L C 0.731 177.604 176.870 0.005 0.000 1.078 514 L CA 1.884 56.727 54.840 0.006 0.000 0.749 514 L CB -0.754 41.308 42.059 0.005 0.000 0.901 514 L HN 0.270 nan 8.230 nan 0.000 0.433 515 E N 1.971 122.172 120.200 0.002 0.000 2.115 515 E HA 0.359 4.709 4.350 -0.000 0.000 0.282 515 E C -0.618 175.981 176.600 -0.002 0.000 0.987 515 E CA -0.108 56.293 56.400 0.001 0.000 0.797 515 E CB 0.855 30.555 29.700 -0.001 0.000 1.086 515 E HN 0.481 nan 8.360 nan 0.000 0.397 516 K N -0.467 119.932 120.400 -0.001 0.000 2.607 516 K HA 0.736 5.056 4.320 -0.000 0.000 0.287 516 K C -0.953 175.645 176.600 -0.004 0.000 0.996 516 K CA -1.024 55.260 56.287 -0.004 0.000 0.876 516 K CB 1.011 33.510 32.500 -0.003 0.000 1.496 516 K HN 0.250 nan 8.250 nan 0.000 0.415 517 A N 1.376 124.191 122.820 -0.009 0.000 2.366 517 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 517 A C -2.280 175.301 177.584 -0.004 0.000 1.084 517 A CA -1.092 50.940 52.037 -0.009 0.000 0.794 517 A CB -0.600 18.389 19.000 -0.017 0.000 1.034 517 A HN 0.553 nan 8.150 nan 0.000 0.491 518 P HA 0.228 nan 4.420 nan 0.000 0.269 518 P C -0.596 176.702 177.300 -0.003 0.000 1.215 518 P CA -0.208 62.893 63.100 0.001 0.000 0.780 518 P CB 0.385 32.087 31.700 0.004 0.000 0.898 519 V N 2.733 122.645 119.914 -0.004 0.000 2.614 519 V HA 0.006 4.126 4.120 -0.000 0.000 0.291 519 V C 1.523 177.612 176.094 -0.007 0.000 1.049 519 V CA 0.194 62.490 62.300 -0.006 0.000 1.038 519 V CB 1.152 32.970 31.823 -0.008 0.000 0.980 519 V HN 0.361 nan 8.190 nan 0.000 0.481 520 V N 2.936 122.850 119.914 0.001 0.000 2.672 520 V HA 0.223 4.343 4.120 -0.000 0.000 0.242 520 V C 0.585 176.690 176.094 0.019 0.000 1.059 520 V CA 0.962 63.269 62.300 0.012 0.000 1.081 520 V CB -0.006 31.829 31.823 0.021 0.000 0.752 520 V HN 0.947 nan 8.190 nan 0.000 0.472 521 N N -1.407 117.306 118.700 0.022 0.000 2.961 521 N HA 0.452 5.192 4.740 -0.000 0.000 0.245 521 N C -1.893 173.635 175.510 0.031 0.000 1.404 521 N CA -0.474 52.596 53.050 0.035 0.000 0.880 521 N CB 1.945 40.471 38.487 0.065 0.000 1.461 521 N HN 0.045 nan 8.380 nan 0.000 0.510 522 I N 1.908 122.501 120.570 0.040 0.000 2.447 522 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 522 I C -0.834 175.312 176.117 0.050 0.000 1.023 522 I CA -0.530 60.792 61.300 0.037 0.000 1.083 522 I CB 1.696 39.714 38.000 0.029 0.000 1.245 522 I HN 0.270 nan 8.210 nan 0.000 0.434 523 L N 5.795 127.046 121.223 0.048 0.000 2.431 523 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 523 L C -0.251 176.644 176.870 0.042 0.000 0.978 523 L CA -0.679 54.196 54.840 0.058 0.000 0.822 523 L CB 2.553 44.657 42.059 0.075 0.000 1.310 523 L HN 0.529 nan 8.230 nan 0.000 0.409 524 R N 2.458 122.979 120.500 0.035 0.000 2.205 524 R HA 0.491 4.831 4.340 -0.000 0.000 0.342 524 R C -1.396 174.912 176.300 0.013 0.000 1.058 524 R CA -0.393 55.714 56.100 0.011 0.000 0.904 524 R CB 0.742 31.039 30.300 -0.005 0.000 1.089 524 R HN 0.422 nan 8.270 nan 0.000 0.471 525 V N 7.842 127.762 119.914 0.011 0.000 2.328 525 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 525 V C -2.052 174.023 176.094 -0.031 0.000 1.021 525 V CA -2.263 60.057 62.300 0.033 0.000 0.838 525 V CB 1.312 33.184 31.823 0.082 0.000 0.999 525 V HN 0.770 nan 8.190 nan 0.000 0.447 526 P HA 0.168 nan 4.420 nan 0.000 0.269 526 P C 0.411 177.716 177.300 0.009 0.000 1.209 526 P CA -0.183 62.844 63.100 -0.122 0.000 0.776 526 P CB 0.416 32.091 31.700 -0.042 0.000 0.876 527 F N 0.130 120.106 119.950 0.044 0.000 2.451 527 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 527 F C 2.126 177.956 175.800 0.050 0.000 1.101 527 F CA 1.521 59.547 58.000 0.043 0.000 1.436 527 F CB -1.836 37.183 39.000 0.031 0.000 1.074 527 F HN 0.261 nan 8.300 nan 0.000 0.553 528 T N -3.316 111.359 114.554 0.201 0.000 3.129 528 T HA 0.128 4.478 4.350 -0.000 0.000 0.251 528 T C 0.513 175.286 174.700 0.122 0.000 1.117 528 T CA 0.044 62.224 62.100 0.133 0.000 1.034 528 T CB -0.155 68.765 68.868 0.088 0.000 0.968 528 T HN 0.168 nan 8.240 nan 0.000 0.526 529 E N 0.250 120.541 120.200 0.152 0.000 2.249 529 E HA 0.598 4.948 4.350 -0.000 0.000 0.263 529 E C -0.331 176.415 176.600 0.243 0.000 0.950 529 E CA -1.337 55.171 56.400 0.180 0.000 0.827 529 E CB 1.665 31.458 29.700 0.155 0.000 1.220 529 E HN 0.323 nan 8.360 nan 0.000 0.411 530 G N 0.957 109.960 108.800 0.338 0.000 2.322 530 G HA2 0.436 4.396 3.960 -0.000 0.000 0.309 530 G HA3 0.436 4.396 3.960 -0.000 0.000 0.309 530 G C -1.173 173.875 174.900 0.247 0.000 1.121 530 G CA -0.415 44.905 45.100 0.367 0.000 0.886 530 G HN 0.199 nan 8.290 nan 0.000 0.447 531 L N 2.878 124.155 121.223 0.090 0.000 2.264 531 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 531 L C -1.244 175.491 176.870 -0.224 0.000 1.044 531 L CA -0.893 53.947 54.840 0.001 0.000 0.807 531 L CB 0.269 42.341 42.059 0.021 0.000 1.192 531 L HN 0.352 nan 8.230 nan 0.000 0.425 532 F N 5.383 125.078 119.950 -0.425 0.000 2.469 532 F HA 0.599 5.126 4.527 0.000 0.000 0.332 532 F C -0.511 175.010 175.800 -0.464 0.000 1.103 532 F CA -0.627 57.039 58.000 -0.556 0.000 0.979 532 F CB 1.692 39.934 39.000 -1.263 0.000 1.137 532 F HN 0.223 nan 8.300 nan 0.000 0.463 533 L N 3.758 124.959 121.223 -0.038 0.000 2.346 533 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 533 L C -0.736 176.228 176.870 0.156 0.000 1.006 533 L CA -0.783 54.088 54.840 0.051 0.000 0.817 533 L CB 1.915 44.013 42.059 0.066 0.000 1.272 533 L HN 0.260 nan 8.230 nan 0.000 0.421 534 V N 1.365 121.366 119.914 0.145 0.000 2.540 534 V HA 0.722 4.842 4.120 -0.000 0.000 0.302 534 V C 0.075 176.248 176.094 0.131 0.000 1.035 534 V CA -0.622 61.763 62.300 0.143 0.000 0.873 534 V CB 1.898 33.798 31.823 0.127 0.000 0.992 534 V HN 0.886 nan 8.190 nan 0.000 0.428 535 S N 2.735 118.523 115.700 0.146 0.000 2.745 535 S HA 0.295 4.765 4.470 -0.000 0.000 0.292 535 S C 1.037 175.680 174.600 0.070 0.000 1.133 535 S CA -0.243 58.028 58.200 0.119 0.000 0.998 535 S CB 1.182 64.490 63.200 0.181 0.000 1.087 535 S HN 0.804 nan 8.310 nan 0.000 0.551 536 N N 0.858 119.590 118.700 0.053 0.000 2.453 536 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 536 N C 0.840 176.367 175.510 0.029 0.000 1.041 536 N CA 0.604 53.676 53.050 0.035 0.000 0.900 536 N CB -0.481 38.023 38.487 0.027 0.000 0.961 536 N HN 0.475 nan 8.380 nan 0.000 0.443 537 R N -0.089 120.434 120.500 0.039 0.000 2.320 537 R HA 0.192 4.532 4.340 -0.000 0.000 0.211 537 R C 0.917 177.221 176.300 0.007 0.000 0.931 537 R CA 0.360 56.475 56.100 0.025 0.000 1.071 537 R CB -1.014 29.309 30.300 0.039 0.000 1.025 537 R HN 0.462 nan 8.270 nan 0.000 0.495 538 G N 1.748 110.551 108.800 0.005 0.000 2.160 538 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 538 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 538 G C -0.033 174.829 174.900 -0.064 0.000 1.008 538 G CA 0.210 45.291 45.100 -0.032 0.000 0.724 538 G HN 0.308 nan 8.290 nan 0.000 0.514 539 R N -0.937 119.544 120.500 -0.032 0.000 2.486 539 R HA 0.631 4.971 4.340 -0.000 0.000 0.286 539 R C -0.209 175.987 176.300 -0.173 0.000 0.999 539 R CA -0.742 55.281 56.100 -0.128 0.000 0.993 539 R CB 2.005 32.236 30.300 -0.116 0.000 1.084 539 R HN 0.079 nan 8.270 nan 0.000 0.487 540 V N 3.288 123.008 119.914 -0.324 0.000 2.459 540 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 540 V C -1.018 174.843 176.094 -0.388 0.000 1.029 540 V CA -0.720 61.480 62.300 -0.165 0.000 0.874 540 V CB 1.134 32.970 31.823 0.022 0.000 0.985 540 V HN 0.604 nan 8.190 nan 0.000 0.438 541 Y N 3.246 123.586 120.300 0.067 0.000 2.570 541 Y HA 0.804 5.354 4.550 0.000 0.000 0.345 541 Y C -0.250 175.602 175.900 -0.081 0.000 1.014 541 Y CA -0.814 57.267 58.100 -0.032 0.000 1.063 541 Y CB 2.158 40.562 38.460 -0.094 0.000 1.272 541 Y HN 0.767 nan 8.280 nan 0.000 0.477 542 W N 2.943 124.115 121.300 -0.213 0.000 3.248 542 W HA 0.758 5.418 4.660 0.000 0.000 0.311 542 W C -2.251 174.099 176.519 -0.282 0.000 1.258 542 W CA -1.511 55.517 57.345 -0.529 0.000 1.191 542 W CB 0.654 29.355 29.460 -1.265 0.000 1.389 542 W HN 0.662 nan 8.180 nan 0.000 0.561 543 I N 0.486 121.035 120.570 -0.037 0.000 3.074 543 I HA 1.016 5.186 4.170 -0.000 0.000 0.310 543 I C -0.904 175.341 176.117 0.213 0.000 1.153 543 I CA -1.153 60.128 61.300 -0.032 0.000 0.993 543 I CB 2.069 40.022 38.000 -0.078 0.000 1.237 543 I HN 0.709 nan 8.210 nan 0.000 0.443 544 A N 1.957 124.892 122.820 0.191 0.000 2.594 544 A HA 0.941 5.261 4.320 -0.000 0.000 0.295 544 A C -0.220 177.444 177.584 0.134 0.000 1.071 544 A CA -0.219 51.950 52.037 0.221 0.000 0.685 544 A CB 0.987 20.179 19.000 0.319 0.000 1.285 544 A HN 2.405 nan 8.150 nan 0.000 0.405 545 G N -0.187 108.705 108.800 0.153 0.000 2.662 545 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 545 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 545 G C 0.744 175.613 174.900 -0.052 0.000 1.271 545 G CA 0.343 45.477 45.100 0.057 0.000 0.816 545 G HN 2.192 nan 8.290 nan 0.000 0.608 546 S N -0.301 115.127 115.700 -0.454 0.000 2.368 546 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 546 S C 2.171 176.628 174.600 -0.238 0.000 1.030 546 S CA 2.019 59.836 58.200 -0.639 0.000 0.999 546 S CB -0.370 62.024 63.200 -1.345 0.000 0.844 546 S HN 1.224 nan 8.310 nan 0.000 0.459 547 Q N 1.821 121.500 119.800 -0.200 0.000 2.096 547 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 547 Q C 2.220 178.177 176.000 -0.070 0.000 0.982 547 Q CA 1.643 57.377 55.803 -0.116 0.000 0.850 547 Q CB -0.693 27.985 28.738 -0.101 0.000 0.901 547 Q HN 0.678 nan 8.270 nan 0.000 0.422 548 A N 0.485 123.270 122.820 -0.058 0.000 1.930 548 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 548 A C 2.032 179.609 177.584 -0.012 0.000 1.175 548 A CA 1.154 53.167 52.037 -0.039 0.000 0.627 548 A CB -0.613 18.364 19.000 -0.038 0.000 0.815 548 A HN 0.473 nan 8.150 nan 0.000 0.443 549 L N -0.756 120.480 121.223 0.022 0.000 2.275 549 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 549 L C 2.548 179.445 176.870 0.045 0.000 1.119 549 L CA 0.952 55.829 54.840 0.062 0.000 0.790 549 L CB -0.413 41.741 42.059 0.158 0.000 0.919 549 L HN 0.476 nan 8.230 nan 0.000 0.443 550 Q N -0.131 119.680 119.800 0.019 0.000 2.436 550 Q HA 0.095 4.435 4.340 -0.000 0.000 0.209 550 Q C 0.546 176.546 176.000 -0.001 0.000 0.965 550 Q CA 0.619 56.428 55.803 0.011 0.000 0.910 550 Q CB 0.259 28.992 28.738 -0.009 0.000 0.980 550 Q HN 0.470 nan 8.270 nan 0.000 0.491 551 G N -0.536 108.258 108.800 -0.010 0.000 2.046 551 G HA2 0.266 4.226 3.960 -0.000 0.000 0.245 551 G HA3 0.266 4.226 3.960 -0.000 0.000 0.245 551 G C -1.180 173.701 174.900 -0.033 0.000 1.723 551 G CA -0.721 44.368 45.100 -0.019 0.000 0.909 551 G HN -0.036 nan 8.290 nan 0.000 0.737 552 S N 0.233 115.909 115.700 -0.040 0.000 2.596 552 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 552 S C -0.937 173.623 174.600 -0.066 0.000 1.155 552 S CA -0.951 57.215 58.200 -0.058 0.000 0.827 552 S CB 2.543 65.703 63.200 -0.067 0.000 1.130 552 S HN 0.840 nan 8.310 nan 0.000 0.467 553 K N 2.026 122.377 120.400 -0.083 0.000 2.615 553 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 553 K C -0.667 175.855 176.600 -0.130 0.000 0.977 553 K CA -0.663 55.564 56.287 -0.100 0.000 0.833 553 K CB 1.241 33.691 32.500 -0.085 0.000 1.208 553 K HN 0.602 nan 8.250 nan 0.000 0.443 554 V N 1.048 120.855 119.914 -0.178 0.000 2.843 554 V HA 0.248 4.368 4.120 -0.000 0.000 0.305 554 V C 0.141 176.088 176.094 -0.246 0.000 1.065 554 V CA -0.261 61.902 62.300 -0.229 0.000 1.116 554 V CB 1.528 33.145 31.823 -0.344 0.000 0.968 554 V HN 0.737 nan 8.190 nan 0.000 0.487 555 S N 5.154 120.750 115.700 -0.174 0.000 2.473 555 S HA 0.477 4.947 4.470 -0.000 0.000 0.312 555 S C -0.186 174.351 174.600 -0.106 0.000 1.087 555 S CA -0.710 57.422 58.200 -0.114 0.000 1.077 555 S CB -0.952 62.220 63.200 -0.046 0.000 1.065 555 S HN 0.661 nan 8.310 nan 0.000 0.510 556 L N 4.709 125.821 121.223 -0.186 0.000 2.467 556 L HA 0.282 4.622 4.340 -0.000 0.000 0.270 556 L C 1.400 178.298 176.870 0.047 0.000 1.205 556 L CA -0.502 54.254 54.840 -0.139 0.000 0.828 556 L CB 0.367 42.327 42.059 -0.166 0.000 1.101 556 L HN 0.506 nan 8.230 nan 0.000 0.479 557 K N 0.598 121.092 120.400 0.156 0.000 2.379 557 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 557 K C 0.246 176.880 176.600 0.058 0.000 1.031 557 K CA 0.238 56.588 56.287 0.106 0.000 1.037 557 K CB 0.293 32.863 32.500 0.118 0.000 0.824 557 K HN 0.713 nan 8.250 nan 0.000 0.516 558 S N -0.159 115.571 115.700 0.049 0.000 2.549 558 S HA 0.452 4.922 4.470 -0.000 0.000 0.280 558 S C -0.405 174.203 174.600 0.013 0.000 1.109 558 S CA -1.062 57.155 58.200 0.028 0.000 0.905 558 S CB 2.603 65.823 63.200 0.032 0.000 1.081 558 S HN 0.101 nan 8.310 nan 0.000 0.477 559 R N 0.873 121.378 120.500 0.007 0.000 2.640 559 R HA 0.079 4.419 4.340 -0.000 0.000 0.270 559 R C -0.034 176.267 176.300 0.001 0.000 1.024 559 R CA 0.681 56.782 56.100 0.001 0.000 1.085 559 R CB -0.035 30.265 30.300 0.000 0.000 0.963 559 R HN 0.814 nan 8.270 nan 0.000 0.426 560 E N -0.167 120.031 120.200 -0.003 0.000 3.673 560 E HA -0.281 4.069 4.350 -0.000 0.000 0.309 560 E C -0.592 176.008 176.600 -0.000 0.000 0.819 560 E CA 1.355 57.754 56.400 -0.002 0.000 1.111 560 E CB -1.283 28.418 29.700 0.002 0.000 1.561 560 E HN 0.810 nan 8.360 nan 0.000 0.450 561 E N 1.307 121.507 120.200 0.000 0.000 2.413 561 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 561 E C 0.346 176.939 176.600 -0.012 0.000 1.015 561 E CA 0.329 56.732 56.400 0.006 0.000 0.916 561 E CB 0.508 30.219 29.700 0.018 0.000 0.947 561 E HN 0.222 nan 8.360 nan 0.000 0.440 562 K N 3.293 123.692 120.400 -0.002 0.000 2.508 562 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 562 K C -0.993 175.608 176.600 0.001 0.000 0.949 562 K CA -0.949 55.331 56.287 -0.012 0.000 0.834 562 K CB 0.933 33.431 32.500 -0.004 0.000 1.365 562 K HN 0.243 nan 8.250 nan 0.000 0.437 563 I N 3.290 123.853 120.570 -0.012 0.000 2.441 563 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 563 I C 1.116 177.250 176.117 0.028 0.000 1.049 563 I CA -0.464 60.843 61.300 0.011 0.000 1.381 563 I CB 1.127 39.120 38.000 -0.013 0.000 1.409 563 I HN 0.756 nan 8.210 nan 0.000 0.523 564 V N 2.818 122.762 119.914 0.050 0.000 3.477 564 V HA 0.694 4.814 4.120 -0.000 0.000 0.297 564 V C 0.485 176.624 176.094 0.074 0.000 1.433 564 V CA 0.348 62.680 62.300 0.053 0.000 1.052 564 V CB 0.343 32.195 31.823 0.049 0.000 0.895 564 V HN 0.817 nan 8.190 nan 0.000 0.438 565 G N -0.772 108.085 108.800 0.094 0.000 2.632 565 G HA2 0.809 4.769 3.960 -0.000 0.000 0.292 565 G HA3 0.809 4.769 3.960 -0.000 0.000 0.292 565 G C -1.475 173.508 174.900 0.139 0.000 1.465 565 G CA -0.083 45.095 45.100 0.131 0.000 0.824 565 G HN 1.126 nan 8.290 nan 0.000 0.509 566 A N -0.241 122.677 122.820 0.164 0.000 2.574 566 A HA 0.986 5.306 4.320 -0.000 0.000 0.297 566 A C -1.146 176.561 177.584 0.204 0.000 1.062 566 A CA -0.633 51.464 52.037 0.100 0.000 0.686 566 A CB 1.256 20.284 19.000 0.046 0.000 1.285 566 A HN 2.171 nan 8.150 nan 0.000 0.403 567 F N -0.534 119.433 119.950 0.029 0.000 2.668 567 F HA 0.797 5.324 4.527 0.000 0.000 0.309 567 F C -1.333 174.509 175.800 0.070 0.000 1.117 567 F CA -1.226 56.776 58.000 0.003 0.000 0.951 567 F CB 1.016 39.853 39.000 -0.273 0.000 1.323 567 F HN 0.390 nan 8.300 nan 0.000 0.451 568 I N 3.087 123.851 120.570 0.324 0.000 2.342 568 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 568 I C 1.234 177.588 176.117 0.395 0.000 1.010 568 I CA -0.648 60.817 61.300 0.275 0.000 1.308 568 I CB 1.637 39.765 38.000 0.214 0.000 1.400 568 I HN 0.786 nan 8.210 nan 0.000 0.488 569 R N 4.745 125.450 120.500 0.341 0.000 2.083 569 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 569 R C 1.308 177.747 176.300 0.231 0.000 1.137 569 R CA 1.970 58.217 56.100 0.244 0.000 0.951 569 R CB -0.113 30.235 30.300 0.080 0.000 0.851 569 R HN 0.544 nan 8.270 nan 0.000 0.434 570 E N -0.055 120.272 120.200 0.211 0.000 2.511 570 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 570 E C 0.506 177.192 176.600 0.142 0.000 1.066 570 E CA 0.670 57.162 56.400 0.152 0.000 0.871 570 E CB 0.259 30.039 29.700 0.133 0.000 0.863 570 E HN 0.361 nan 8.360 nan 0.000 0.520 571 K N -0.575 119.942 120.400 0.195 0.000 2.438 571 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 571 K C -0.461 176.268 176.600 0.215 0.000 1.033 571 K CA -0.265 56.126 56.287 0.173 0.000 1.089 571 K CB 0.629 33.232 32.500 0.171 0.000 0.857 571 K HN -0.005 nan 8.250 nan 0.000 0.522 572 F N 0.364 120.322 119.950 0.012 0.000 2.575 572 F HA 0.514 5.041 4.527 0.000 0.000 0.330 572 F C 0.935 176.663 175.800 -0.119 0.000 1.056 572 F CA -0.763 57.181 58.000 -0.094 0.000 0.964 572 F CB 1.133 40.004 39.000 -0.216 0.000 1.258 572 F HN -0.033 nan 8.300 nan 0.000 0.484 573 G N 1.353 109.863 108.800 -0.483 0.000 2.683 573 G HA2 0.023 3.983 3.960 -0.000 0.000 0.260 573 G HA3 0.023 3.983 3.960 -0.000 0.000 0.260 573 G C 0.256 175.095 174.900 -0.101 0.000 1.238 573 G CA -0.438 44.488 45.100 -0.291 0.000 0.934 573 G HN 0.663 nan 8.290 nan 0.000 0.534 574 N N -0.667 117.980 118.700 -0.089 0.000 2.412 574 N HA 0.055 4.795 4.740 -0.000 0.000 0.184 574 N C 0.505 175.992 175.510 -0.039 0.000 1.101 574 N CA 0.367 53.383 53.050 -0.056 0.000 0.881 574 N CB 0.390 38.845 38.487 -0.053 0.000 0.969 574 N HN 0.370 nan 8.380 nan 0.000 0.459 575 R N 0.178 120.656 120.500 -0.037 0.000 2.628 575 R HA 0.397 4.737 4.340 -0.000 0.000 0.288 575 R C -1.232 175.098 176.300 0.050 0.000 0.980 575 R CA -0.807 55.302 56.100 0.016 0.000 0.891 575 R CB 2.224 32.525 30.300 0.002 0.000 1.188 575 R HN -0.079 nan 8.270 nan 0.000 0.450 576 L N 3.679 124.996 121.223 0.157 0.000 2.295 576 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 576 L C -1.298 175.642 176.870 0.117 0.000 1.035 576 L CA -0.288 54.674 54.840 0.202 0.000 0.806 576 L CB 1.188 43.419 42.059 0.286 0.000 1.214 576 L HN 0.516 nan 8.230 nan 0.000 0.426 577 L N 5.998 127.273 121.223 0.087 0.000 2.309 577 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 577 L C -0.788 176.123 176.870 0.068 0.000 1.036 577 L CA -0.475 54.404 54.840 0.065 0.000 0.806 577 L CB 1.392 43.476 42.059 0.041 0.000 1.220 577 L HN 0.540 nan 8.230 nan 0.000 0.429 578 L N 2.946 124.202 121.223 0.056 0.000 2.365 578 L HA 0.808 5.148 4.340 -0.000 0.000 0.273 578 L C -0.222 176.677 176.870 0.048 0.000 1.000 578 L CA -0.584 54.283 54.840 0.045 0.000 0.819 578 L CB 1.948 44.022 42.059 0.025 0.000 1.284 578 L HN 0.656 nan 8.230 nan 0.000 0.418 579 A N 1.273 124.112 122.820 0.032 0.000 2.350 579 A HA 0.815 5.135 4.320 -0.000 0.000 0.324 579 A C -0.175 177.426 177.584 0.030 0.000 1.118 579 A CA -0.463 51.589 52.037 0.025 0.000 0.783 579 A CB 1.559 20.539 19.000 -0.034 0.000 1.236 579 A HN 0.697 nan 8.150 nan 0.000 0.457 580 T N -1.041 113.551 114.554 0.063 0.000 2.940 580 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 580 T C 0.965 175.703 174.700 0.063 0.000 1.033 580 T CA -0.406 61.736 62.100 0.069 0.000 1.033 580 T CB 1.449 70.380 68.868 0.106 0.000 1.079 580 T HN 0.690 nan 8.240 nan 0.000 0.496 581 K N 0.885 121.316 120.400 0.051 0.000 2.074 581 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 581 K C 1.629 178.269 176.600 0.068 0.000 1.048 581 K CA 1.513 57.827 56.287 0.044 0.000 0.926 581 K CB -0.145 32.378 32.500 0.038 0.000 0.713 581 K HN 0.615 nan 8.250 nan 0.000 0.444 582 K N -1.079 119.396 120.400 0.124 0.000 2.487 582 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 582 K C 0.605 177.298 176.600 0.156 0.000 1.027 582 K CA 0.539 56.929 56.287 0.173 0.000 1.054 582 K CB 0.552 33.206 32.500 0.257 0.000 0.824 582 K HN 0.519 nan 8.250 nan 0.000 0.510 583 G N 0.729 109.591 108.800 0.104 0.000 2.144 583 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 583 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 583 G C -0.423 174.393 174.900 -0.140 0.000 0.988 583 G CA -0.487 44.586 45.100 -0.044 0.000 0.659 583 G HN 0.237 nan 8.290 nan 0.000 0.522 584 Y N -0.490 119.814 120.300 0.006 0.000 2.320 584 Y HA 0.592 5.142 4.550 -0.000 0.000 0.324 584 Y C 0.678 176.594 175.900 0.025 0.000 1.190 584 Y CA -0.860 57.246 58.100 0.009 0.000 1.215 584 Y CB 1.929 40.389 38.460 0.000 0.000 1.221 584 Y HN 0.072 nan 8.280 nan 0.000 0.486 585 V N 3.192 123.210 119.914 0.173 0.000 2.656 585 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 585 V C -0.686 175.486 176.094 0.129 0.000 1.051 585 V CA -1.301 61.084 62.300 0.142 0.000 0.893 585 V CB 1.884 33.812 31.823 0.176 0.000 0.999 585 V HN 0.669 nan 8.190 nan 0.000 0.426 586 K N 3.221 123.681 120.400 0.100 0.000 2.371 586 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 586 K C -1.162 175.482 176.600 0.073 0.000 0.934 586 K CA -0.822 55.512 56.287 0.079 0.000 0.798 586 K CB 2.150 34.683 32.500 0.055 0.000 1.204 586 K HN 0.673 nan 8.250 nan 0.000 0.427 587 K N 5.362 125.805 120.400 0.071 0.000 2.413 587 K HA 0.421 4.741 4.320 -0.000 0.000 0.257 587 K C -1.622 175.025 176.600 0.077 0.000 0.946 587 K CA -0.701 55.629 56.287 0.071 0.000 0.823 587 K CB 1.149 33.689 32.500 0.065 0.000 1.109 587 K HN 0.704 nan 8.250 nan 0.000 0.427 588 I N 5.542 126.176 120.570 0.106 0.000 2.534 588 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 588 I C -2.651 173.578 176.117 0.186 0.000 1.077 588 I CA -2.600 58.786 61.300 0.143 0.000 1.051 588 I CB 2.351 40.446 38.000 0.157 0.000 1.234 588 I HN 0.510 nan 8.210 nan 0.000 0.425 589 P HA 0.036 nan 4.420 nan 0.000 0.268 589 P C 0.780 178.073 177.300 -0.011 0.000 1.205 589 P CA -0.281 62.848 63.100 0.050 0.000 0.771 589 P CB 0.584 32.291 31.700 0.013 0.000 0.858 590 L N 2.605 123.723 121.223 -0.175 0.000 2.127 590 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 590 L C 2.131 178.626 176.870 -0.624 0.000 1.089 590 L CA 2.378 56.838 54.840 -0.634 0.000 0.757 590 L CB -1.678 40.112 42.059 -0.449 0.000 0.899 590 L HN 0.434 nan 8.230 nan 0.000 0.434 591 A N -0.794 121.856 122.820 -0.283 0.000 2.070 591 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 591 A C 2.080 179.589 177.584 -0.124 0.000 1.159 591 A CA 1.120 53.049 52.037 -0.179 0.000 0.656 591 A CB -0.247 18.701 19.000 -0.087 0.000 0.800 591 A HN 0.385 nan 8.150 nan 0.000 0.453 592 E N -0.787 119.368 120.200 -0.076 0.000 2.150 592 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 592 E C 1.328 178.012 176.600 0.140 0.000 0.985 592 E CA 1.579 58.019 56.400 0.068 0.000 0.814 592 E CB -0.220 29.578 29.700 0.163 0.000 0.752 592 E HN 0.941 nan 8.360 nan 0.000 0.466 593 F N 0.337 120.286 119.950 -0.002 0.000 2.817 593 F HA 0.296 4.823 4.527 0.000 0.000 0.333 593 F C 0.346 176.151 175.800 0.007 0.000 1.085 593 F CA -0.770 57.237 58.000 0.013 0.000 1.170 593 F CB -0.311 38.699 39.000 0.017 0.000 1.066 593 F HN -0.275 nan 8.300 nan 0.000 0.564 594 E N 1.159 121.068 120.200 -0.486 0.000 2.414 594 E HA -0.074 4.276 4.350 -0.000 0.000 0.263 594 E C -0.693 175.832 176.600 -0.125 0.000 1.000 594 E CA -0.227 55.916 56.400 -0.429 0.000 0.914 594 E CB -0.029 29.289 29.700 -0.638 0.000 0.948 594 E HN 0.426 nan 8.360 nan 0.000 0.444 595 Y N 0.023 120.216 120.300 -0.178 0.000 3.929 595 Y HA -0.272 4.278 4.550 -0.000 0.000 0.225 595 Y C -0.051 175.867 175.900 0.030 0.000 1.200 595 Y CA 1.176 58.914 58.100 -0.604 0.000 1.791 595 Y CB -1.962 36.167 38.460 -0.551 0.000 1.561 595 Y HN 0.572 nan 8.280 nan 0.000 0.657 596 K N 0.031 120.628 120.400 0.327 0.000 2.450 596 K HA 0.836 5.156 4.320 -0.000 0.000 0.248 596 K C 0.633 177.476 176.600 0.405 0.000 1.056 596 K CA -0.586 55.900 56.287 0.331 0.000 0.974 596 K CB 0.841 33.474 32.500 0.221 0.000 1.334 596 K HN 0.101 nan 8.250 nan 0.000 0.516 597 A N 1.458 124.415 122.820 0.228 0.000 2.561 597 A HA -0.050 4.270 4.320 -0.000 0.000 0.234 597 A C -0.064 177.566 177.584 0.078 0.000 1.055 597 A CA 0.100 52.220 52.037 0.138 0.000 0.756 597 A CB -0.030 19.013 19.000 0.072 0.000 0.986 597 A HN 0.414 nan 8.150 nan 0.000 0.505 598 Q N 0.373 120.162 119.800 -0.017 0.000 2.300 598 Q HA 0.324 4.664 4.340 -0.000 0.000 0.280 598 Q C 1.232 177.117 176.000 -0.192 0.000 1.033 598 Q CA 1.502 57.237 55.803 -0.113 0.000 0.903 598 Q CB 0.613 29.303 28.738 -0.080 0.000 1.195 598 Q HN 1.753 nan 8.270 nan 0.000 0.386 599 G N 2.274 110.708 108.800 -0.610 0.000 2.157 599 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 599 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 599 G C 0.263 174.958 174.900 -0.341 0.000 0.979 599 G CA 0.352 45.038 45.100 -0.690 0.000 0.650 599 G HN 0.587 nan 8.290 nan 0.000 0.529 600 M N 1.988 121.456 119.600 -0.220 0.000 2.284 600 M HA 0.349 4.829 4.480 -0.000 0.000 0.351 600 M C -1.933 174.296 176.300 -0.119 0.000 1.443 600 M CA -0.913 54.332 55.300 -0.091 0.000 1.031 600 M CB 0.439 33.045 32.600 0.010 0.000 1.893 600 M HN 0.021 nan 8.290 nan 0.000 0.456 601 P HA 0.126 nan 4.420 nan 0.000 0.276 601 P C -0.243 177.005 177.300 -0.086 0.000 1.230 601 P CA 0.137 63.189 63.100 -0.081 0.000 0.776 601 P CB 0.252 31.922 31.700 -0.049 0.000 0.888 602 I N 0.496 120.989 120.570 -0.128 0.000 4.225 602 I HA 0.516 4.686 4.170 -0.000 0.000 0.327 602 I C -0.008 176.047 176.117 -0.104 0.000 1.422 602 I CA -0.079 61.129 61.300 -0.153 0.000 1.150 602 I CB 0.372 38.146 38.000 -0.376 0.000 1.192 602 I HN 0.115 nan 8.210 nan 0.000 0.440 603 I N 1.516 122.041 120.570 -0.076 0.000 2.680 603 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 603 I C -1.038 175.049 176.117 -0.050 0.000 1.244 603 I CA -0.693 60.575 61.300 -0.053 0.000 1.042 603 I CB 2.026 39.998 38.000 -0.047 0.000 1.277 603 I HN 0.054 nan 8.210 nan 0.000 0.423 604 K N 7.866 128.237 120.400 -0.049 0.000 2.316 604 K HA 0.464 4.784 4.320 -0.000 0.000 0.289 604 K C -1.494 175.054 176.600 -0.086 0.000 1.070 604 K CA -0.326 55.927 56.287 -0.057 0.000 0.928 604 K CB 0.540 33.009 32.500 -0.051 0.000 1.039 604 K HN 0.592 nan 8.250 nan 0.000 0.480 605 L N 4.520 125.694 121.223 -0.081 0.000 2.295 605 L HA 0.271 4.611 4.340 -0.000 0.000 0.285 605 L C 0.757 177.560 176.870 -0.112 0.000 1.035 605 L CA -0.820 53.958 54.840 -0.102 0.000 0.806 605 L CB 1.590 43.610 42.059 -0.064 0.000 1.214 605 L HN 0.781 nan 8.230 nan 0.000 0.426 606 T N -1.011 113.443 114.554 -0.167 0.000 2.766 606 T HA 0.089 4.439 4.350 -0.000 0.000 0.295 606 T C 0.168 174.818 174.700 -0.084 0.000 1.024 606 T CA -0.762 61.252 62.100 -0.143 0.000 1.018 606 T CB 0.836 69.576 68.868 -0.214 0.000 1.002 606 T HN 0.642 nan 8.240 nan 0.000 0.532 607 E N 0.003 120.169 120.200 -0.057 0.000 2.480 607 E HA 0.293 4.643 4.350 -0.000 0.000 0.258 607 E C 1.436 178.024 176.600 -0.020 0.000 0.984 607 E CA 0.825 57.206 56.400 -0.032 0.000 0.930 607 E CB -0.682 29.006 29.700 -0.021 0.000 0.936 607 E HN 1.086 nan 8.360 nan 0.000 0.466 608 G N 3.787 112.579 108.800 -0.013 0.000 2.184 608 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 608 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 608 G C 0.119 175.019 174.900 0.001 0.000 0.975 608 G CA 0.335 45.434 45.100 -0.002 0.000 0.642 608 G HN 0.679 nan 8.290 nan 0.000 0.536 609 D N 1.189 121.581 120.400 -0.012 0.000 2.340 609 D HA 0.615 5.255 4.640 -0.000 0.000 0.251 609 D C 0.462 176.760 176.300 -0.004 0.000 1.080 609 D CA 0.196 54.193 54.000 -0.005 0.000 0.971 609 D CB 0.809 41.588 40.800 -0.035 0.000 1.137 609 D HN 0.663 nan 8.370 nan 0.000 0.475 610 E N -0.618 119.587 120.200 0.009 0.000 2.390 610 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 610 E C -1.362 175.249 176.600 0.017 0.000 0.992 610 E CA -0.989 55.417 56.400 0.010 0.000 0.790 610 E CB 0.937 30.646 29.700 0.014 0.000 1.248 610 E HN 0.081 nan 8.360 nan 0.000 0.447 611 V N 2.292 122.216 119.914 0.016 0.000 2.572 611 V HA 0.044 4.164 4.120 -0.000 0.000 0.291 611 V C 1.203 177.311 176.094 0.022 0.000 1.039 611 V CA 0.336 62.648 62.300 0.020 0.000 1.055 611 V CB 1.014 32.848 31.823 0.019 0.000 0.969 611 V HN 0.706 nan 8.190 nan 0.000 0.482 612 V N 1.426 121.349 119.914 0.016 0.000 3.523 612 V HA 0.399 4.519 4.120 -0.000 0.000 0.255 612 V C 0.586 176.687 176.094 0.012 0.000 1.226 612 V CA 0.871 63.177 62.300 0.010 0.000 1.092 612 V CB 0.333 32.153 31.823 -0.006 0.000 0.817 612 V HN 0.916 nan 8.190 nan 0.000 0.458 613 S N 0.626 116.333 115.700 0.013 0.000 2.587 613 S HA 0.755 5.225 4.470 -0.000 0.000 0.269 613 S C -1.005 173.622 174.600 0.046 0.000 1.154 613 S CA -0.340 57.877 58.200 0.028 0.000 0.824 613 S CB 2.015 65.215 63.200 -0.002 0.000 1.118 613 S HN 1.073 nan 8.310 nan 0.000 0.462 614 I N -1.460 119.158 120.570 0.081 0.000 3.042 614 I HA 1.042 5.212 4.170 -0.000 0.000 0.310 614 I C -0.630 175.563 176.117 0.127 0.000 1.117 614 I CA -1.438 59.927 61.300 0.109 0.000 1.003 614 I CB 1.696 39.787 38.000 0.152 0.000 1.228 614 I HN 1.162 nan 8.210 nan 0.000 0.443 615 A N 1.895 124.796 122.820 0.135 0.000 2.604 615 A HA 0.635 4.955 4.320 -0.000 0.000 0.295 615 A C -0.975 176.614 177.584 0.008 0.000 1.067 615 A CA -0.544 51.544 52.037 0.085 0.000 0.683 615 A CB 1.563 20.577 19.000 0.023 0.000 1.281 615 A HN 0.758 nan 8.150 nan 0.000 0.407 616 S N 0.750 116.256 115.700 -0.324 0.000 2.481 616 S HA 0.447 4.917 4.470 -0.000 0.000 0.276 616 S C 0.563 174.938 174.600 -0.377 0.000 1.247 616 S CA 0.148 57.856 58.200 -0.820 0.000 1.053 616 S CB 0.103 62.496 63.200 -1.345 0.000 0.925 616 S HN 1.191 nan 8.310 nan 0.000 0.491 617 S N 3.451 119.000 115.700 -0.252 0.000 2.585 617 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 617 S C -0.624 173.885 174.600 -0.152 0.000 1.339 617 S CA -0.479 57.639 58.200 -0.136 0.000 1.028 617 S CB 0.327 63.487 63.200 -0.066 0.000 0.906 617 S HN 0.624 nan 8.310 nan 0.000 0.528 618 V N 4.070 123.923 119.914 -0.102 0.000 2.623 618 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 618 V C -0.328 175.734 176.094 -0.054 0.000 1.054 618 V CA -1.038 61.204 62.300 -0.097 0.000 0.882 618 V CB 1.987 33.742 31.823 -0.112 0.000 1.002 618 V HN 0.908 nan 8.190 nan 0.000 0.424 619 D N 2.841 123.213 120.400 -0.046 0.000 2.357 619 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 619 D C 0.621 176.913 176.300 -0.012 0.000 1.153 619 D CA 0.458 54.448 54.000 -0.018 0.000 0.918 619 D CB 0.612 41.402 40.800 -0.016 0.000 1.181 619 D HN 0.749 nan 8.370 nan 0.000 0.435 620 E N -0.055 120.157 120.200 0.020 0.000 2.389 620 E HA -0.182 4.168 4.350 -0.000 0.000 0.243 620 E C -0.369 176.253 176.600 0.036 0.000 1.154 620 E CA 0.716 57.138 56.400 0.036 0.000 0.723 620 E CB -2.321 27.384 29.700 0.008 0.000 1.261 620 E HN 0.622 nan 8.360 nan 0.000 0.390 621 T N -3.190 111.409 114.554 0.076 0.000 2.831 621 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 621 T C -0.251 174.633 174.700 0.308 0.000 1.070 621 T CA -0.868 61.286 62.100 0.090 0.000 1.010 621 T CB 1.772 70.640 68.868 0.000 0.000 1.264 621 T HN 0.258 nan 8.240 nan 0.000 0.532 622 H N -0.718 118.459 119.070 0.179 0.000 2.472 622 H HA 0.537 5.093 4.556 -0.000 0.000 0.338 622 H C -0.391 174.922 175.328 -0.024 0.000 1.133 622 H CA -1.048 55.052 56.048 0.086 0.000 1.216 622 H CB 1.623 31.459 29.762 0.122 0.000 1.497 622 H HN 0.377 nan 8.280 nan 0.000 0.500 623 I N 3.746 124.235 120.570 -0.135 0.000 2.395 623 I HA 0.051 4.221 4.170 -0.000 0.000 0.289 623 I C -0.318 175.592 176.117 -0.345 0.000 1.023 623 I CA -0.221 60.893 61.300 -0.310 0.000 1.350 623 I CB 0.763 38.385 38.000 -0.630 0.000 1.409 623 I HN 0.276 nan 8.210 nan 0.000 0.507 624 L N 7.499 128.665 121.223 -0.095 0.000 2.262 624 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 624 L C -0.711 176.206 176.870 0.079 0.000 1.035 624 L CA -0.577 54.272 54.840 0.015 0.000 0.820 624 L CB 1.232 43.380 42.059 0.148 0.000 1.204 624 L HN 0.408 nan 8.230 nan 0.000 0.424 625 L N 6.027 127.268 121.223 0.029 0.000 2.298 625 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 625 L C -0.723 176.187 176.870 0.068 0.000 1.013 625 L CA -0.171 54.657 54.840 -0.020 0.000 0.824 625 L CB 0.923 43.014 42.059 0.054 0.000 1.221 625 L HN 0.358 nan 8.230 nan 0.000 0.418 626 F N 1.474 121.444 119.950 0.034 0.000 2.593 626 F HA 0.937 5.464 4.527 -0.000 0.000 0.320 626 F C -0.016 175.806 175.800 0.037 0.000 1.060 626 F CA -0.604 57.416 58.000 0.033 0.000 0.940 626 F CB 1.282 40.300 39.000 0.029 0.000 1.268 626 F HN 0.518 nan 8.300 nan 0.000 0.475 627 T N -1.830 112.871 114.554 0.244 0.000 2.950 627 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 627 T C 0.525 175.334 174.700 0.181 0.000 1.035 627 T CA -0.895 61.290 62.100 0.141 0.000 1.028 627 T CB 1.955 70.876 68.868 0.088 0.000 1.109 627 T HN 0.788 nan 8.240 nan 0.000 0.514 628 K N 0.419 120.892 120.400 0.122 0.000 2.063 628 K HA -0.080 4.239 4.320 -0.000 0.000 0.208 628 K C 1.731 178.387 176.600 0.093 0.000 1.048 628 K CA 1.415 57.768 56.287 0.111 0.000 0.928 628 K CB -0.133 32.414 32.500 0.078 0.000 0.713 628 K HN 0.553 nan 8.250 nan 0.000 0.442 629 K N -0.367 120.079 120.400 0.077 0.000 2.522 629 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 629 K C 0.612 177.249 176.600 0.061 0.000 1.026 629 K CA 0.452 56.775 56.287 0.060 0.000 1.119 629 K CB 0.591 33.118 32.500 0.046 0.000 0.856 629 K HN 0.411 nan 8.250 nan 0.000 0.513 630 G N 1.761 110.611 108.800 0.084 0.000 2.141 630 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 630 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 630 G C -0.179 174.766 174.900 0.074 0.000 0.984 630 G CA -0.456 44.688 45.100 0.073 0.000 0.660 630 G HN 0.189 nan 8.290 nan 0.000 0.525 631 R N -0.279 120.274 120.500 0.088 0.000 2.490 631 R HA 0.568 4.908 4.340 -0.000 0.000 0.278 631 R C -0.415 175.958 176.300 0.123 0.000 1.069 631 R CA -0.266 55.883 56.100 0.081 0.000 1.080 631 R CB 1.818 32.155 30.300 0.062 0.000 1.030 631 R HN 0.177 nan 8.270 nan 0.000 0.491 632 V N 1.636 121.610 119.914 0.101 0.000 2.525 632 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 632 V C -0.272 175.881 176.094 0.097 0.000 1.034 632 V CA -1.022 61.356 62.300 0.130 0.000 0.863 632 V CB 1.690 33.576 31.823 0.105 0.000 0.999 632 V HN 0.898 nan 8.190 nan 0.000 0.423 633 A N 4.941 127.836 122.820 0.125 0.000 2.290 633 A HA 0.836 5.156 4.320 -0.000 0.000 0.310 633 A C -0.051 177.605 177.584 0.120 0.000 1.202 633 A CA -0.558 51.578 52.037 0.164 0.000 0.837 633 A CB 0.675 19.833 19.000 0.262 0.000 1.139 633 A HN 0.858 nan 8.150 nan 0.000 0.509 634 R N 2.362 122.919 120.500 0.094 0.000 2.439 634 R HA 0.668 5.008 4.340 -0.000 0.000 0.310 634 R C -1.659 174.637 176.300 -0.007 0.000 0.955 634 R CA -0.383 55.678 56.100 -0.064 0.000 0.853 634 R CB 0.742 30.999 30.300 -0.072 0.000 1.171 634 R HN 0.812 nan 8.270 nan 0.000 0.449 635 F N 0.096 119.985 119.950 -0.102 0.000 2.686 635 F HA 0.430 4.957 4.527 -0.000 0.000 0.311 635 F C -0.548 175.169 175.800 -0.139 0.000 1.128 635 F CA -1.260 56.647 58.000 -0.155 0.000 0.946 635 F CB 1.101 40.050 39.000 -0.085 0.000 1.336 635 F HN 0.309 nan 8.300 nan 0.000 0.457 636 S N 0.615 116.356 115.700 0.069 0.000 2.558 636 S HA 0.100 4.570 4.470 -0.000 0.000 0.288 636 S C 0.962 175.676 174.600 0.191 0.000 1.318 636 S CA 0.001 58.256 58.200 0.091 0.000 1.056 636 S CB 1.118 64.371 63.200 0.088 0.000 0.853 636 S HN 1.015 nan 8.310 nan 0.000 0.505 637 V N 6.244 126.240 119.914 0.136 0.000 2.720 637 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 637 V C 2.337 178.507 176.094 0.127 0.000 1.082 637 V CA 1.937 64.308 62.300 0.117 0.000 1.101 637 V CB -0.586 31.280 31.823 0.072 0.000 0.693 637 V HN 0.894 nan 8.190 nan 0.000 0.479 638 R N -0.237 120.331 120.500 0.113 0.000 2.280 638 R HA -0.046 4.294 4.340 -0.000 0.000 0.207 638 R C 1.808 178.158 176.300 0.084 0.000 1.043 638 R CA 1.018 57.168 56.100 0.084 0.000 1.006 638 R CB -0.127 30.212 30.300 0.065 0.000 0.885 638 R HN 0.644 nan 8.270 nan 0.000 0.467 639 E N 0.479 120.752 120.200 0.123 0.000 2.511 639 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 639 E C -0.251 176.385 176.600 0.061 0.000 1.066 639 E CA 0.407 56.850 56.400 0.072 0.000 0.871 639 E CB 0.461 30.185 29.700 0.040 0.000 0.863 639 E HN 0.013 nan 8.360 nan 0.000 0.520 640 V N 3.539 123.520 119.914 0.111 0.000 2.293 640 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 640 V C -2.355 173.781 176.094 0.069 0.000 1.021 640 V CA -1.964 60.393 62.300 0.096 0.000 0.815 640 V CB 0.964 32.873 31.823 0.145 0.000 1.025 640 V HN -0.041 nan 8.190 nan 0.000 0.448 641 P HA 0.276 nan 4.420 nan 0.000 0.275 641 P C -2.559 174.767 177.300 0.044 0.000 1.228 641 P CA -1.531 61.593 63.100 0.041 0.000 0.786 641 P CB -0.004 31.714 31.700 0.030 0.000 0.927 642 P HA 0.074 nan 4.420 nan 0.000 0.271 642 P C -0.460 176.864 177.300 0.041 0.000 1.216 642 P CA 0.253 63.379 63.100 0.043 0.000 0.776 642 P CB 0.559 32.280 31.700 0.035 0.000 0.881 643 S N 0.564 116.294 115.700 0.049 0.000 2.794 643 S HA 0.766 5.236 4.470 -0.000 0.000 0.299 643 S C -0.276 174.357 174.600 0.055 0.000 1.179 643 S CA -0.585 57.642 58.200 0.045 0.000 0.838 643 S CB 1.240 64.464 63.200 0.040 0.000 1.206 643 S HN 0.609 nan 8.310 nan 0.000 0.523 644 T N -2.549 112.033 114.554 0.047 0.000 2.949 644 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 644 T C -2.340 172.389 174.700 0.048 0.000 1.034 644 T CA -2.027 60.107 62.100 0.056 0.000 1.018 644 T CB 0.809 69.704 68.868 0.046 0.000 1.135 644 T HN 0.288 nan 8.240 nan 0.000 0.532 645 P HA 0.001 nan 4.420 nan 0.000 0.217 645 P C 1.541 178.844 177.300 0.005 0.000 1.148 645 P CA 1.321 64.438 63.100 0.028 0.000 0.834 645 P CB -0.338 31.386 31.700 0.040 0.000 0.783 646 G N -1.311 107.495 108.800 0.010 0.000 2.813 646 G HA2 0.184 4.144 3.960 -0.000 0.000 0.209 646 G HA3 0.184 4.144 3.960 -0.000 0.000 0.209 646 G C 0.567 175.463 174.900 -0.006 0.000 1.150 646 G CA 0.309 45.408 45.100 -0.001 0.000 0.785 646 G HN 0.431 nan 8.290 nan 0.000 0.535 647 A N -0.083 122.738 122.820 0.001 0.000 2.351 647 A HA 0.574 4.894 4.320 -0.000 0.000 0.257 647 A C 1.366 178.942 177.584 -0.013 0.000 1.087 647 A CA -0.455 51.582 52.037 -0.000 0.000 0.798 647 A CB 0.601 19.610 19.000 0.014 0.000 1.033 647 A HN 0.289 nan 8.150 nan 0.000 0.488 648 R N 1.062 121.549 120.500 -0.021 0.000 2.119 648 R HA 0.228 4.568 4.340 -0.000 0.000 0.222 648 R C 1.197 177.499 176.300 0.003 0.000 1.088 648 R CA 0.831 56.903 56.100 -0.046 0.000 0.984 648 R CB -0.330 29.918 30.300 -0.087 0.000 0.884 648 R HN 1.352 nan 8.270 nan 0.000 0.447 649 G N 0.588 109.413 108.800 0.042 0.000 2.860 649 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.553 649 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.553 649 G C -0.260 174.749 174.900 0.181 0.000 1.439 649 G CA -0.327 44.828 45.100 0.092 0.000 0.879 649 G HN 0.307 nan 8.290 nan 0.000 0.545 650 V N -2.714 117.306 119.914 0.177 0.000 2.881 650 V HA 0.864 4.984 4.120 -0.000 0.000 0.316 650 V C 0.379 176.494 176.094 0.035 0.000 1.070 650 V CA -0.523 61.855 62.300 0.131 0.000 0.976 650 V CB 1.894 33.727 31.823 0.016 0.000 1.038 650 V HN 1.247 nan 8.190 nan 0.000 0.446 651 Q N 1.663 121.355 119.800 -0.180 0.000 2.296 651 Q HA 0.502 4.842 4.340 -0.000 0.000 0.263 651 Q C 0.824 176.600 176.000 -0.373 0.000 1.026 651 Q CA 1.091 56.563 55.803 -0.552 0.000 0.912 651 Q CB 0.954 29.387 28.738 -0.507 0.000 1.198 651 Q HN 1.074 nan 8.270 nan 0.000 0.407 652 G N 4.145 112.758 108.800 -0.312 0.000 2.545 652 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 652 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 652 G C 0.017 174.835 174.900 -0.136 0.000 1.144 652 G CA 0.043 45.016 45.100 -0.212 0.000 0.813 652 G HN 0.599 nan 8.290 nan 0.000 0.531 653 I N -0.445 120.047 120.570 -0.130 0.000 2.752 653 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 653 I C -1.441 174.609 176.117 -0.112 0.000 1.219 653 I CA -1.114 60.146 61.300 -0.067 0.000 1.030 653 I CB 2.552 40.559 38.000 0.012 0.000 1.259 653 I HN -0.153 nan 8.210 nan 0.000 0.423 654 K N 7.917 128.270 120.400 -0.078 0.000 2.264 654 K HA 0.485 4.805 4.320 -0.000 0.000 0.277 654 K C -1.411 175.169 176.600 -0.034 0.000 1.067 654 K CA -0.530 55.715 56.287 -0.069 0.000 0.900 654 K CB 0.715 33.181 32.500 -0.058 0.000 1.124 654 K HN 0.594 nan 8.250 nan 0.000 0.469 655 L N 4.076 125.283 121.223 -0.027 0.000 2.349 655 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 655 L C 0.781 177.653 176.870 0.003 0.000 1.115 655 L CA -0.530 54.308 54.840 -0.003 0.000 0.820 655 L CB 0.905 42.967 42.059 0.006 0.000 1.135 655 L HN 0.590 nan 8.230 nan 0.000 0.445 656 E N 2.562 122.768 120.200 0.009 0.000 2.374 656 E HA 0.082 4.432 4.350 -0.000 0.000 0.260 656 E C -0.258 176.351 176.600 0.015 0.000 1.101 656 E CA -0.450 55.957 56.400 0.011 0.000 0.907 656 E CB 0.855 30.563 29.700 0.013 0.000 1.014 656 E HN 0.338 nan 8.360 nan 0.000 0.427 657 K N 1.160 121.568 120.400 0.014 0.000 2.527 657 K HA -0.134 4.186 4.320 -0.000 0.000 0.278 657 K C -0.104 176.507 176.600 0.018 0.000 0.981 657 K CA 0.784 57.080 56.287 0.016 0.000 1.009 657 K CB -0.027 32.481 32.500 0.013 0.000 0.895 657 K HN 0.574 nan 8.250 nan 0.000 0.493 658 N N 0.715 119.427 118.700 0.020 0.000 2.863 658 N HA -0.245 4.495 4.740 -0.000 0.000 0.245 658 N C -0.930 174.595 175.510 0.026 0.000 1.001 658 N CA 1.087 54.150 53.050 0.022 0.000 0.901 658 N CB -0.535 37.964 38.487 0.020 0.000 1.124 658 N HN 0.634 nan 8.380 nan 0.000 0.582 659 D N 0.980 121.396 120.400 0.027 0.000 2.326 659 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 659 D C -0.332 175.988 176.300 0.032 0.000 1.023 659 D CA -0.137 53.883 54.000 0.032 0.000 0.966 659 D CB 1.005 41.825 40.800 0.032 0.000 1.156 659 D HN 0.288 nan 8.370 nan 0.000 0.494 660 E N -0.775 119.447 120.200 0.036 0.000 2.413 660 E HA 0.411 4.761 4.350 -0.000 0.000 0.277 660 E C -1.123 175.494 176.600 0.027 0.000 0.958 660 E CA -0.926 55.493 56.400 0.032 0.000 0.779 660 E CB 0.753 30.472 29.700 0.033 0.000 1.278 660 E HN 0.145 nan 8.360 nan 0.000 0.456 661 T N 1.370 115.930 114.554 0.010 0.000 2.916 661 T HA 0.104 4.454 4.350 -0.000 0.000 0.303 661 T C 0.996 175.670 174.700 -0.043 0.000 1.025 661 T CA 0.422 62.504 62.100 -0.029 0.000 1.142 661 T CB 0.802 69.644 68.868 -0.044 0.000 0.947 661 T HN 0.597 nan 8.240 nan 0.000 0.544 662 S N 1.398 117.046 115.700 -0.087 0.000 2.524 662 S HA 0.531 5.001 4.470 -0.000 0.000 0.222 662 S C 0.892 175.367 174.600 -0.209 0.000 1.040 662 S CA 0.054 58.227 58.200 -0.045 0.000 0.915 662 S CB 0.548 63.830 63.200 0.136 0.000 0.831 662 S HN 1.041 nan 8.310 nan 0.000 0.492 663 G N 0.399 108.758 108.800 -0.735 0.000 2.349 663 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 663 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 663 G C -2.424 171.755 174.900 -1.203 0.000 1.380 663 G CA -0.630 43.991 45.100 -0.798 0.000 0.811 663 G HN 0.597 nan 8.290 nan 0.000 0.519 664 L N -0.455 120.479 121.223 -0.482 0.000 2.445 664 L HA 0.925 5.265 4.340 -0.000 0.000 0.262 664 L C -1.069 175.861 176.870 0.101 0.000 0.974 664 L CA -1.055 53.676 54.840 -0.182 0.000 0.822 664 L CB 2.042 44.033 42.059 -0.113 0.000 1.339 664 L HN 0.591 nan 8.230 nan 0.000 0.409 665 R N 4.505 125.122 120.500 0.195 0.000 2.725 665 R HA 0.550 4.890 4.340 -0.000 0.000 0.277 665 R C -1.175 175.189 176.300 0.106 0.000 0.987 665 R CA -0.852 55.351 56.100 0.172 0.000 0.901 665 R CB 2.357 32.797 30.300 0.233 0.000 1.207 665 R HN 0.530 nan 8.270 nan 0.000 0.463 666 I N 1.725 122.335 120.570 0.066 0.000 2.395 666 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 666 I C 0.033 176.210 176.117 0.100 0.000 1.023 666 I CA -0.466 60.866 61.300 0.053 0.000 1.350 666 I CB 0.792 38.781 38.000 -0.018 0.000 1.409 666 I HN 0.539 nan 8.210 nan 0.000 0.507 667 W N 8.289 129.549 121.300 -0.068 0.000 2.429 667 W HA 0.355 5.015 4.660 -0.000 0.000 0.314 667 W C -0.171 176.235 176.519 -0.189 0.000 1.062 667 W CA -0.435 56.841 57.345 -0.116 0.000 1.211 667 W CB 0.846 30.241 29.460 -0.108 0.000 1.305 667 W HN 0.445 nan 8.180 nan 0.000 0.476 668 N N 4.214 122.368 118.700 -0.911 0.000 2.765 668 N HA 0.277 5.017 4.740 -0.000 0.000 0.277 668 N C 0.511 175.272 175.510 -1.248 0.000 1.750 668 N CA 0.463 52.958 53.050 -0.925 0.000 0.827 668 N CB 0.607 38.818 38.487 -0.460 0.000 1.200 668 N HN 0.878 nan 8.380 nan 0.000 0.494 669 G N 0.659 108.070 108.800 -2.315 0.000 2.195 669 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 669 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 669 G C -0.165 174.205 174.900 -0.884 0.000 0.984 669 G CA -0.064 44.189 45.100 -1.413 0.000 0.633 669 G HN 0.476 nan 8.290 nan 0.000 0.525 670 E N 1.430 121.074 120.200 -0.927 0.000 2.384 670 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 670 E C -0.775 175.809 176.600 -0.027 0.000 1.012 670 E CA -0.918 55.297 56.400 -0.310 0.000 0.901 670 E CB 1.109 30.701 29.700 -0.180 0.000 0.967 670 E HN 0.239 nan 8.360 nan 0.000 0.435 671 P HA -0.144 nan 4.420 nan 0.000 0.219 671 P C -0.518 176.604 177.300 -0.296 0.000 1.150 671 P CA 1.389 64.335 63.100 -0.257 0.000 0.814 671 P CB 0.255 31.547 31.700 -0.680 0.000 0.787 672 Y N -1.170 119.248 120.300 0.198 0.000 2.602 672 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 672 Y C 0.450 176.440 175.900 0.150 0.000 1.029 672 Y CA -1.224 56.966 58.100 0.151 0.000 1.080 672 Y CB 1.238 39.746 38.460 0.080 0.000 1.284 672 Y HN -0.338 nan 8.280 nan 0.000 0.485 673 L N 2.545 123.939 121.223 0.286 0.000 2.386 673 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 673 L C -1.358 175.572 176.870 0.100 0.000 0.993 673 L CA -0.992 53.947 54.840 0.165 0.000 0.819 673 L CB 2.083 44.206 42.059 0.107 0.000 1.294 673 L HN 0.382 nan 8.230 nan 0.000 0.414 674 L N 3.747 125.006 121.223 0.061 0.000 2.255 674 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 674 L C -0.330 176.533 176.870 -0.010 0.000 1.046 674 L CA -0.135 54.719 54.840 0.025 0.000 0.816 674 L CB 1.409 43.490 42.059 0.038 0.000 1.197 674 L HN 0.287 nan 8.230 nan 0.000 0.427 675 V N 7.268 127.166 119.914 -0.026 0.000 2.479 675 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 675 V C 0.431 176.518 176.094 -0.012 0.000 1.031 675 V CA 0.194 62.462 62.300 -0.053 0.000 1.038 675 V CB 0.578 32.374 31.823 -0.044 0.000 0.981 675 V HN 0.569 nan 8.190 nan 0.000 0.478 676 I N 5.221 125.790 120.570 -0.002 0.000 2.436 676 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 676 I C 0.295 176.459 176.117 0.077 0.000 1.010 676 I CA -0.298 61.057 61.300 0.091 0.000 1.098 676 I CB 2.284 40.378 38.000 0.157 0.000 1.266 676 I HN 0.689 nan 8.210 nan 0.000 0.434 677 T N 1.601 116.219 114.554 0.107 0.000 2.942 677 T HA 0.570 4.920 4.350 -0.000 0.000 0.289 677 T C 0.957 175.730 174.700 0.122 0.000 1.044 677 T CA -0.411 61.744 62.100 0.092 0.000 1.023 677 T CB 2.029 70.936 68.868 0.066 0.000 1.123 677 T HN 0.568 nan 8.240 nan 0.000 0.512 678 A N 0.587 123.467 122.820 0.100 0.000 2.019 678 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 678 A C 1.814 179.466 177.584 0.113 0.000 1.164 678 A CA 0.885 52.981 52.037 0.099 0.000 0.644 678 A CB -0.521 18.526 19.000 0.079 0.000 0.805 678 A HN 0.633 nan 8.150 nan 0.000 0.449 679 K N -1.006 119.461 120.400 0.112 0.000 2.469 679 K HA 0.245 4.565 4.320 -0.000 0.000 0.201 679 K C 0.932 177.629 176.600 0.160 0.000 1.028 679 K CA 0.581 56.937 56.287 0.114 0.000 1.170 679 K CB -0.238 32.309 32.500 0.080 0.000 0.874 679 K HN 0.761 nan 8.250 nan 0.000 0.507 680 G N 1.751 110.691 108.800 0.234 0.000 2.141 680 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.231 680 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.231 680 G C -0.130 174.905 174.900 0.225 0.000 0.984 680 G CA -0.301 45.029 45.100 0.384 0.000 0.660 680 G HN 0.315 nan 8.290 nan 0.000 0.525 681 R N -0.294 120.282 120.500 0.126 0.000 2.457 681 R HA 0.685 5.025 4.340 -0.000 0.000 0.284 681 R C 0.218 176.521 176.300 0.005 0.000 1.024 681 R CA -0.007 56.106 56.100 0.022 0.000 1.025 681 R CB 2.074 32.384 30.300 0.018 0.000 1.063 681 R HN 0.751 nan 8.270 nan 0.000 0.493 682 V N -1.174 118.694 119.914 -0.077 0.000 2.971 682 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 682 V C -1.171 174.874 176.094 -0.083 0.000 1.130 682 V CA -1.060 61.192 62.300 -0.080 0.000 0.964 682 V CB 2.095 33.816 31.823 -0.171 0.000 1.029 682 V HN 0.912 nan 8.190 nan 0.000 0.427 683 K N 1.809 122.175 120.400 -0.058 0.000 2.512 683 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 683 K C -1.444 175.128 176.600 -0.047 0.000 0.966 683 K CA -1.015 55.237 56.287 -0.058 0.000 0.851 683 K CB 2.940 35.415 32.500 -0.043 0.000 1.395 683 K HN 0.782 nan 8.250 nan 0.000 0.440 684 K N 2.986 123.351 120.400 -0.058 0.000 2.235 684 K HA 0.423 4.743 4.320 -0.000 0.000 0.266 684 K C -0.699 175.897 176.600 -0.007 0.000 0.980 684 K CA -0.816 55.442 56.287 -0.048 0.000 0.849 684 K CB 0.804 33.217 32.500 -0.144 0.000 1.098 684 K HN 0.745 nan 8.250 nan 0.000 0.445 685 I N -0.367 120.243 120.570 0.067 0.000 2.892 685 I HA 0.426 4.596 4.170 -0.000 0.000 0.306 685 I C -0.212 176.036 176.117 0.218 0.000 1.078 685 I CA -0.946 60.412 61.300 0.097 0.000 1.032 685 I CB 2.008 40.034 38.000 0.043 0.000 1.229 685 I HN 0.471 nan 8.210 nan 0.000 0.435 686 S N 1.190 117.000 115.700 0.183 0.000 2.562 686 S HA 0.079 4.549 4.470 -0.000 0.000 0.281 686 S C 1.095 175.721 174.600 0.043 0.000 1.333 686 S CA 0.463 58.748 58.200 0.141 0.000 1.052 686 S CB 0.215 63.431 63.200 0.026 0.000 0.884 686 S HN 0.961 nan 8.310 nan 0.000 0.506 687 H N 2.350 121.417 119.070 -0.004 0.000 2.489 687 H HA 0.032 4.588 4.556 -0.000 0.000 0.293 687 H C 1.321 176.551 175.328 -0.163 0.000 1.066 687 H CA 1.955 57.937 56.048 -0.110 0.000 1.305 687 H CB -0.159 29.519 29.762 -0.141 0.000 1.386 687 H HN 0.789 nan 8.280 nan 0.000 0.551 688 E N 0.601 120.362 120.200 -0.732 0.000 2.409 688 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 688 E C 1.463 177.912 176.600 -0.253 0.000 1.024 688 E CA 0.495 56.562 56.400 -0.555 0.000 0.861 688 E CB 0.073 29.512 29.700 -0.435 0.000 0.788 688 E HN 0.620 nan 8.360 nan 0.000 0.521 689 E N 0.231 120.329 120.200 -0.169 0.000 2.265 689 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 689 E C 0.544 177.092 176.600 -0.087 0.000 0.996 689 E CA 0.747 57.090 56.400 -0.095 0.000 0.832 689 E CB 0.155 29.823 29.700 -0.053 0.000 0.756 689 E HN 0.352 nan 8.360 nan 0.000 0.491 690 I N 3.237 123.739 120.570 -0.113 0.000 2.390 690 I HA 0.177 4.347 4.170 -0.000 0.000 0.283 690 I C -2.307 173.749 176.117 -0.102 0.000 1.016 690 I CA -2.194 59.054 61.300 -0.087 0.000 1.151 690 I CB 1.683 39.637 38.000 -0.076 0.000 1.293 690 I HN -0.254 nan 8.210 nan 0.000 0.458 691 P HA 0.062 nan 4.420 nan 0.000 0.271 691 P C -0.730 176.532 177.300 -0.064 0.000 1.216 691 P CA -0.461 62.598 63.100 -0.069 0.000 0.776 691 P CB 1.060 32.731 31.700 -0.047 0.000 0.881 692 K N 2.115 122.470 120.400 -0.076 0.000 2.339 692 K HA 0.271 4.591 4.320 -0.000 0.000 0.286 692 K C 0.199 176.763 176.600 -0.060 0.000 1.050 692 K CA -0.011 56.211 56.287 -0.110 0.000 0.956 692 K CB 0.285 32.666 32.500 -0.198 0.000 0.990 692 K HN 0.622 nan 8.250 nan 0.000 0.475 693 T N 0.283 114.824 114.554 -0.021 0.000 2.693 693 T HA 0.313 4.663 4.350 -0.000 0.000 0.278 693 T C -0.053 174.656 174.700 0.015 0.000 0.994 693 T CA -0.922 61.175 62.100 -0.004 0.000 1.033 693 T CB 0.497 69.368 68.868 0.004 0.000 1.342 693 T HN 0.610 nan 8.240 nan 0.000 0.538 694 N N 0.257 118.944 118.700 -0.021 0.000 2.354 694 N HA 0.359 5.099 4.740 -0.000 0.000 0.246 694 N C 0.324 175.735 175.510 -0.166 0.000 1.285 694 N CA -0.922 52.087 53.050 -0.068 0.000 0.925 694 N CB 0.461 38.895 38.487 -0.089 0.000 1.174 694 N HN 0.699 nan 8.380 nan 0.000 0.478 695 R N -0.368 119.861 120.500 -0.451 0.000 2.784 695 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 695 R C 0.617 176.661 176.300 -0.428 0.000 1.044 695 R CA 0.184 55.750 56.100 -0.889 0.000 1.151 695 R CB 0.046 29.611 30.300 -1.225 0.000 1.037 695 R HN 0.724 nan 8.270 nan 0.000 0.478 696 G N 0.381 108.964 108.800 -0.361 0.000 2.175 696 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 696 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 696 G C 0.198 175.020 174.900 -0.130 0.000 0.982 696 G CA 0.024 44.991 45.100 -0.222 0.000 0.641 696 G HN 0.913 nan 8.290 nan 0.000 0.527 697 V N -1.948 117.911 119.914 -0.092 0.000 3.385 697 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 697 V C 1.651 177.731 176.094 -0.024 0.000 1.082 697 V CA 0.650 62.923 62.300 -0.044 0.000 1.085 697 V CB 0.878 32.690 31.823 -0.019 0.000 1.152 697 V HN 0.152 nan 8.190 nan 0.000 0.465 698 K N 1.237 121.629 120.400 -0.013 0.000 2.217 698 K HA 0.324 4.644 4.320 -0.000 0.000 0.202 698 K C 0.982 177.592 176.600 0.017 0.000 1.051 698 K CA 0.928 57.213 56.287 -0.002 0.000 0.952 698 K CB -0.331 32.167 32.500 -0.003 0.000 0.736 698 K HN 1.380 nan 8.250 nan 0.000 0.453 699 G N 0.483 109.297 108.800 0.022 0.000 2.707 699 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 699 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 699 G C -0.657 174.259 174.900 0.026 0.000 1.315 699 G CA -0.851 44.272 45.100 0.037 0.000 0.832 699 G HN 0.047 nan 8.290 nan 0.000 0.573 700 T N 1.412 115.982 114.554 0.026 0.000 2.795 700 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 700 T C 0.150 174.862 174.700 0.020 0.000 0.980 700 T CA -0.438 61.670 62.100 0.013 0.000 1.012 700 T CB 1.729 70.597 68.868 -0.000 0.000 0.936 700 T HN 0.578 nan 8.240 nan 0.000 0.457 701 E N 2.515 122.723 120.200 0.014 0.000 2.299 701 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 701 E C 0.697 177.301 176.600 0.008 0.000 1.043 701 E CA -0.090 56.320 56.400 0.016 0.000 0.895 701 E CB 0.965 30.673 29.700 0.013 0.000 1.011 701 E HN 0.553 nan 8.360 nan 0.000 0.432 702 V N 1.176 121.096 119.914 0.008 0.000 3.480 702 V HA 0.037 4.157 4.120 -0.000 0.000 0.263 702 V C 1.625 177.716 176.094 -0.006 0.000 1.442 702 V CA 0.787 63.085 62.300 -0.004 0.000 1.053 702 V CB 0.131 31.946 31.823 -0.013 0.000 0.846 702 V HN 0.492 nan 8.190 nan 0.000 0.440 703 S N 1.417 117.118 115.700 0.002 0.000 2.406 703 S HA 0.189 4.659 4.470 -0.000 0.000 0.228 703 S C 2.015 176.615 174.600 0.001 0.000 1.020 703 S CA 1.482 59.682 58.200 -0.000 0.000 0.965 703 S CB -0.604 62.604 63.200 0.013 0.000 0.798 703 S HN 2.074 nan 8.310 nan 0.000 0.488 704 G N 0.283 109.085 108.800 0.004 0.000 2.153 704 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.252 704 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.252 704 G C 0.147 175.050 174.900 0.005 0.000 0.994 704 G CA 0.635 45.736 45.100 0.002 0.000 0.698 704 G HN 1.165 nan 8.290 nan 0.000 0.521 705 T N -2.118 112.443 114.554 0.011 0.000 2.840 705 T HA 0.546 4.896 4.350 -0.000 0.000 0.317 705 T C 0.913 175.625 174.700 0.021 0.000 1.401 705 T CA 0.039 62.148 62.100 0.015 0.000 1.028 705 T CB 1.102 69.980 68.868 0.016 0.000 1.317 705 T HN 0.044 nan 8.240 nan 0.000 0.495 706 K N 0.742 121.155 120.400 0.022 0.000 2.418 706 K HA 0.098 4.418 4.320 -0.000 0.000 0.195 706 K C -0.167 176.452 176.600 0.032 0.000 1.035 706 K CA 0.101 56.404 56.287 0.026 0.000 1.003 706 K CB 0.072 32.586 32.500 0.022 0.000 0.793 706 K HN 0.500 nan 8.250 nan 0.000 0.494 707 D N 1.781 122.201 120.400 0.033 0.000 2.443 707 D HA -0.019 4.621 4.640 -0.000 0.000 0.239 707 D C -0.178 176.152 176.300 0.049 0.000 1.136 707 D CA 0.565 54.590 54.000 0.042 0.000 0.879 707 D CB 0.765 41.592 40.800 0.044 0.000 1.195 707 D HN -0.096 nan 8.370 nan 0.000 0.443 708 T N 2.145 116.734 114.554 0.057 0.000 2.902 708 T HA 0.057 4.407 4.350 -0.000 0.000 0.301 708 T C 0.391 175.138 174.700 0.078 0.000 1.012 708 T CA -0.409 61.732 62.100 0.069 0.000 1.151 708 T CB 0.226 69.136 68.868 0.071 0.000 0.946 708 T HN 0.142 nan 8.240 nan 0.000 0.542 709 L N 6.015 127.291 121.223 0.089 0.000 2.369 709 L HA 0.219 4.559 4.340 -0.000 0.000 0.279 709 L C 0.822 177.782 176.870 0.149 0.000 1.108 709 L CA 0.429 55.321 54.840 0.086 0.000 0.852 709 L CB 0.412 42.518 42.059 0.079 0.000 1.169 709 L HN 0.545 nan 8.230 nan 0.000 0.452 710 V N 3.347 123.331 119.914 0.117 0.000 2.949 710 V HA 0.274 4.394 4.120 -0.000 0.000 0.245 710 V C 0.405 176.624 176.094 0.208 0.000 1.086 710 V CA 0.661 63.061 62.300 0.167 0.000 1.097 710 V CB -0.157 31.732 31.823 0.109 0.000 0.762 710 V HN 0.838 nan 8.190 nan 0.000 0.470 711 D N -1.512 118.888 120.400 -0.001 0.000 2.639 711 D HA 0.456 5.096 4.640 -0.000 0.000 0.271 711 D C -1.610 174.433 176.300 -0.427 0.000 1.254 711 D CA -0.351 53.562 54.000 -0.145 0.000 0.810 711 D CB 2.367 43.191 40.800 0.039 0.000 1.351 711 D HN -0.059 nan 8.370 nan 0.000 0.427 712 L N 2.349 123.280 121.223 -0.487 0.000 2.529 712 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 712 L C -0.790 176.021 176.870 -0.098 0.000 1.032 712 L CA -0.583 54.042 54.840 -0.358 0.000 0.899 712 L CB 1.324 43.054 42.059 -0.549 0.000 1.174 712 L HN 0.272 nan 8.230 nan 0.000 0.458 713 I N 3.839 124.396 120.570 -0.022 0.000 2.312 713 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 713 I C -2.122 174.040 176.117 0.074 0.000 1.031 713 I CA -2.486 58.837 61.300 0.037 0.000 1.293 713 I CB 0.988 39.013 38.000 0.042 0.000 1.403 713 I HN 0.149 nan 8.210 nan 0.000 0.484 714 P HA 0.321 nan 4.420 nan 0.000 0.268 714 P C -0.405 176.943 177.300 0.080 0.000 1.205 714 P CA -0.020 63.154 63.100 0.123 0.000 0.771 714 P CB 1.092 32.848 31.700 0.093 0.000 0.858 715 I N 2.125 122.765 120.570 0.118 0.000 2.656 715 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 715 I C 0.551 176.752 176.117 0.140 0.000 1.144 715 I CA -0.747 60.620 61.300 0.112 0.000 1.038 715 I CB 2.312 40.388 38.000 0.127 0.000 1.244 715 I HN 0.232 nan 8.210 nan 0.000 0.420 716 K N 4.494 124.939 120.400 0.075 0.000 2.216 716 K HA 0.270 4.590 4.320 -0.000 0.000 0.207 716 K C 0.762 177.436 176.600 0.122 0.000 1.041 716 K CA 0.639 56.966 56.287 0.067 0.000 0.966 716 K CB 0.359 32.845 32.500 -0.023 0.000 0.955 716 K HN 0.759 nan 8.250 nan 0.000 0.468 717 E N -0.790 119.455 120.200 0.074 0.000 2.444 717 E HA 0.109 4.459 4.350 -0.000 0.000 0.203 717 E C -0.451 176.179 176.600 0.050 0.000 0.847 717 E CA -0.003 56.438 56.400 0.069 0.000 1.142 717 E CB 1.213 30.938 29.700 0.042 0.000 1.125 717 E HN 0.107 nan 8.360 nan 0.000 0.521 718 E N 0.650 120.872 120.200 0.037 0.000 2.335 718 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 718 E C -1.866 174.747 176.600 0.022 0.000 0.918 718 E CA -0.460 55.957 56.400 0.028 0.000 0.765 718 E CB 2.379 32.095 29.700 0.026 0.000 1.218 718 E HN -0.146 nan 8.360 nan 0.000 0.425 719 V N 2.776 122.701 119.914 0.018 0.000 2.876 719 V HA 0.451 4.571 4.120 -0.000 0.000 0.312 719 V C -0.875 175.205 176.094 -0.023 0.000 1.085 719 V CA -0.814 61.488 62.300 0.004 0.000 0.945 719 V CB 2.126 33.955 31.823 0.009 0.000 1.017 719 V HN 0.680 nan 8.190 nan 0.000 0.428 720 E N 3.605 123.768 120.200 -0.063 0.000 2.187 720 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 720 E C -1.553 174.858 176.600 -0.316 0.000 0.896 720 E CA -0.598 55.676 56.400 -0.209 0.000 0.766 720 E CB 2.520 32.152 29.700 -0.113 0.000 1.142 720 E HN 0.435 nan 8.360 nan 0.000 0.408 721 L N 3.080 124.008 121.223 -0.490 0.000 2.386 721 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 721 L C -0.929 175.656 176.870 -0.476 0.000 0.993 721 L CA -1.154 53.476 54.840 -0.350 0.000 0.819 721 L CB 1.563 43.501 42.059 -0.201 0.000 1.294 721 L HN 0.333 nan 8.230 nan 0.000 0.414 722 L N 4.298 125.367 121.223 -0.257 0.000 2.275 722 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 722 L C -0.714 175.949 176.870 -0.346 0.000 1.046 722 L CA 0.279 55.007 54.840 -0.187 0.000 0.805 722 L CB 0.851 42.913 42.059 0.004 0.000 1.193 722 L HN 0.382 nan 8.230 nan 0.000 0.426 723 I N 4.385 124.569 120.570 -0.644 0.000 2.436 723 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 723 I C -0.110 175.573 176.117 -0.725 0.000 1.010 723 I CA -0.456 60.344 61.300 -0.834 0.000 1.098 723 I CB 2.082 39.204 38.000 -1.463 0.000 1.266 723 I HN 0.693 nan 8.210 nan 0.000 0.434 724 T N 1.280 115.607 114.554 -0.378 0.000 2.908 724 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 724 T C -0.279 174.357 174.700 -0.106 0.000 1.034 724 T CA -0.624 61.358 62.100 -0.196 0.000 1.010 724 T CB 2.055 70.861 68.868 -0.104 0.000 1.068 724 T HN 0.668 nan 8.240 nan 0.000 0.481 725 T N -1.171 113.369 114.554 -0.024 0.000 2.916 725 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 725 T C 0.970 175.686 174.700 0.025 0.000 1.064 725 T CA -0.967 61.148 62.100 0.024 0.000 1.011 725 T CB 2.044 70.962 68.868 0.084 0.000 1.152 725 T HN 0.813 nan 8.240 nan 0.000 0.510 726 K N 0.407 120.826 120.400 0.032 0.000 2.147 726 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 726 K C 0.918 177.534 176.600 0.027 0.000 1.049 726 K CA 1.465 57.769 56.287 0.028 0.000 0.936 726 K CB -0.188 32.331 32.500 0.031 0.000 0.722 726 K HN 0.507 nan 8.250 nan 0.000 0.446 727 N N -0.401 118.320 118.700 0.034 0.000 2.314 727 N HA 0.093 4.833 4.740 -0.000 0.000 0.200 727 N C 0.303 175.832 175.510 0.031 0.000 1.135 727 N CA 0.875 53.944 53.050 0.031 0.000 0.835 727 N CB 1.216 39.722 38.487 0.033 0.000 0.989 727 N HN 0.469 nan 8.380 nan 0.000 0.478 728 G N 0.194 109.013 108.800 0.032 0.000 2.163 728 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.213 728 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.213 728 G C -0.040 174.885 174.900 0.042 0.000 0.991 728 G CA -0.443 44.674 45.100 0.029 0.000 0.653 728 G HN 0.283 nan 8.290 nan 0.000 0.518 729 K N 0.262 120.702 120.400 0.067 0.000 2.126 729 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 729 K C 0.132 176.782 176.600 0.084 0.000 1.007 729 K CA 0.287 56.640 56.287 0.111 0.000 0.928 729 K CB 1.564 34.185 32.500 0.202 0.000 1.013 729 K HN 0.767 nan 8.250 nan 0.000 0.473 730 A N 2.795 125.674 122.820 0.099 0.000 2.446 730 A HA 0.571 4.891 4.320 -0.000 0.000 0.282 730 A C -1.157 176.484 177.584 0.095 0.000 1.102 730 A CA -0.800 51.242 52.037 0.008 0.000 0.737 730 A CB 0.165 19.164 19.000 -0.001 0.000 1.212 730 A HN 0.665 nan 8.150 nan 0.000 0.434 731 F N 0.268 120.198 119.950 -0.034 0.000 2.620 731 F HA 0.862 5.389 4.527 0.000 0.000 0.320 731 F C -1.225 174.596 175.800 0.036 0.000 1.069 731 F CA -1.568 56.430 58.000 -0.004 0.000 0.953 731 F CB 1.194 40.165 39.000 -0.049 0.000 1.322 731 F HN 0.456 nan 8.300 nan 0.000 0.479 732 Y N 0.871 121.274 120.300 0.172 0.000 2.409 732 Y HA 0.554 5.104 4.550 -0.000 0.000 0.343 732 Y C -1.504 174.505 175.900 0.182 0.000 0.973 732 Y CA -0.663 57.481 58.100 0.073 0.000 1.064 732 Y CB 1.763 40.260 38.460 0.061 0.000 1.207 732 Y HN 0.881 nan 8.280 nan 0.000 0.452 733 D N 3.388 123.722 120.400 -0.111 0.000 2.819 733 D HA 0.413 5.053 4.640 -0.000 0.000 0.232 733 D C -1.723 174.543 176.300 -0.058 0.000 1.160 733 D CA -0.691 53.375 54.000 0.111 0.000 0.858 733 D CB 1.444 42.467 40.800 0.371 0.000 1.610 733 D HN 0.435 nan 8.370 nan 0.000 0.481 734 K N 2.711 123.151 120.400 0.066 0.000 2.358 734 K HA 0.581 4.901 4.320 -0.000 0.000 0.260 734 K C -0.746 175.892 176.600 0.064 0.000 0.956 734 K CA -0.643 55.668 56.287 0.041 0.000 0.834 734 K CB 1.914 34.467 32.500 0.087 0.000 1.102 734 K HN 0.384 nan 8.250 nan 0.000 0.431 735 I N 2.415 123.011 120.570 0.044 0.000 2.439 735 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 735 I C -0.437 175.689 176.117 0.016 0.000 1.021 735 I CA -0.843 60.477 61.300 0.033 0.000 1.091 735 I CB 1.552 39.577 38.000 0.042 0.000 1.242 735 I HN 0.557 nan 8.210 nan 0.000 0.439 736 N N 4.894 123.597 118.700 0.005 0.000 2.479 736 N HA 0.066 4.806 4.740 -0.000 0.000 0.285 736 N C 0.893 176.386 175.510 -0.028 0.000 1.075 736 N CA -0.292 52.757 53.050 -0.001 0.000 0.967 736 N CB 1.813 40.301 38.487 0.001 0.000 1.137 736 N HN 0.642 nan 8.380 nan 0.000 0.472 737 Q N 3.779 123.560 119.800 -0.031 0.000 2.181 737 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 737 Q C 0.983 176.894 176.000 -0.149 0.000 0.980 737 Q CA 1.695 57.432 55.803 -0.110 0.000 0.862 737 Q CB -0.124 28.545 28.738 -0.114 0.000 0.905 737 Q HN 0.548 nan 8.270 nan 0.000 0.429 738 K N 0.313 120.662 120.400 -0.084 0.000 2.280 738 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 738 K C 0.637 177.191 176.600 -0.077 0.000 1.047 738 K CA 1.211 57.453 56.287 -0.075 0.000 0.942 738 K CB -0.001 32.479 32.500 -0.035 0.000 0.739 738 K HN 0.400 nan 8.250 nan 0.000 0.457 739 D N 0.292 120.648 120.400 -0.073 0.000 2.328 739 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 739 D C 0.052 176.297 176.300 -0.091 0.000 1.066 739 D CA 0.499 54.458 54.000 -0.069 0.000 0.861 739 D CB 0.423 41.192 40.800 -0.052 0.000 0.912 739 D HN 0.057 nan 8.370 nan 0.000 0.521 740 I N 1.768 122.269 120.570 -0.115 0.000 2.447 740 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 740 I C -2.419 173.616 176.117 -0.137 0.000 1.023 740 I CA -2.641 58.582 61.300 -0.127 0.000 1.083 740 I CB 1.547 39.463 38.000 -0.140 0.000 1.245 740 I HN -0.403 nan 8.210 nan 0.000 0.434 741 P HA 0.080 nan 4.420 nan 0.000 0.269 741 P C -0.300 176.934 177.300 -0.111 0.000 1.217 741 P CA -0.451 62.590 63.100 -0.098 0.000 0.783 741 P CB 0.647 32.305 31.700 -0.071 0.000 0.898 742 L N 2.099 123.263 121.223 -0.099 0.000 2.361 742 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 742 L C -0.233 176.615 176.870 -0.037 0.000 1.113 742 L CA 0.940 55.736 54.840 -0.074 0.000 0.849 742 L CB -0.362 41.676 42.059 -0.034 0.000 1.155 742 L HN 0.255 nan 8.230 nan 0.000 0.452 743 S N 2.055 117.738 115.700 -0.028 0.000 2.638 743 S HA 0.772 5.242 4.470 -0.000 0.000 0.302 743 S C -0.199 174.398 174.600 -0.004 0.000 1.096 743 S CA -0.324 57.864 58.200 -0.020 0.000 0.953 743 S CB 1.795 64.978 63.200 -0.029 0.000 1.107 743 S HN 0.826 nan 8.310 nan 0.000 0.503 744 T N -1.352 113.199 114.554 -0.006 0.000 2.910 744 T HA 0.387 4.737 4.350 -0.000 0.000 0.279 744 T C 1.106 175.802 174.700 -0.007 0.000 0.989 744 T CA -0.837 61.261 62.100 -0.004 0.000 0.968 744 T CB 0.547 69.411 68.868 -0.007 0.000 1.135 744 T HN 0.689 nan 8.240 nan 0.000 0.562 745 K N 0.120 120.514 120.400 -0.009 0.000 2.281 745 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 745 K C 1.485 178.080 176.600 -0.008 0.000 1.046 745 K CA 0.782 57.063 56.287 -0.010 0.000 0.938 745 K CB -0.063 32.429 32.500 -0.013 0.000 0.737 745 K HN 0.245 nan 8.250 nan 0.000 0.458 746 K N 1.087 121.482 120.400 -0.008 0.000 2.314 746 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 746 K C 0.349 176.944 176.600 -0.008 0.000 1.045 746 K CA 0.241 56.524 56.287 -0.007 0.000 0.988 746 K CB 0.212 32.707 32.500 -0.007 0.000 0.783 746 K HN 0.093 nan 8.250 nan 0.000 0.484 747 S N 1.497 117.191 115.700 -0.010 0.000 2.572 747 S HA 0.158 4.628 4.470 -0.000 0.000 0.279 747 S C 0.699 175.292 174.600 -0.013 0.000 1.341 747 S CA -0.340 57.852 58.200 -0.013 0.000 1.043 747 S CB 0.655 63.845 63.200 -0.018 0.000 0.887 747 S HN 0.090 nan 8.310 nan 0.000 0.516 748 I N 3.980 124.542 120.570 -0.013 0.000 2.396 748 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 748 I C -2.110 173.996 176.117 -0.019 0.000 1.056 748 I CA -2.129 59.164 61.300 -0.012 0.000 1.365 748 I CB 0.387 38.381 38.000 -0.010 0.000 1.407 748 I HN 0.322 nan 8.210 nan 0.000 0.509 749 P HA 0.194 nan 4.420 nan 0.000 0.268 749 P C -0.797 176.483 177.300 -0.032 0.000 1.205 749 P CA -0.184 62.900 63.100 -0.027 0.000 0.771 749 P CB 0.516 32.206 31.700 -0.017 0.000 0.858 750 R N 0.436 120.904 120.500 -0.054 0.000 2.598 750 R HA 0.464 4.804 4.340 -0.000 0.000 0.279 750 R C 0.400 176.651 176.300 -0.081 0.000 0.984 750 R CA -0.657 55.407 56.100 -0.061 0.000 0.999 750 R CB 0.779 31.037 30.300 -0.069 0.000 1.114 750 R HN 0.340 nan 8.270 nan 0.000 0.493 751 T N 0.746 115.260 114.554 -0.066 0.000 2.888 751 T HA 0.026 4.376 4.350 -0.000 0.000 0.301 751 T C 0.940 175.546 174.700 -0.156 0.000 1.001 751 T CA 0.336 62.394 62.100 -0.071 0.000 1.147 751 T CB 0.463 69.313 68.868 -0.030 0.000 0.931 751 T HN 0.595 nan 8.240 nan 0.000 0.541 752 R N 3.407 123.747 120.500 -0.267 0.000 2.167 752 R HA 0.198 4.538 4.340 -0.000 0.000 0.195 752 R C -0.173 175.841 176.300 -0.477 0.000 1.027 752 R CA -0.096 55.688 56.100 -0.527 0.000 1.114 752 R CB 0.524 30.214 30.300 -1.016 0.000 1.075 752 R HN 0.568 nan 8.270 nan 0.000 0.538 753 W N 2.829 124.138 121.300 0.015 0.000 2.361 753 W HA 0.412 5.072 4.660 -0.000 0.000 0.314 753 W C -0.813 175.689 176.519 -0.028 0.000 1.041 753 W CA -0.875 56.459 57.345 -0.019 0.000 1.241 753 W CB 1.123 30.617 29.460 0.057 0.000 1.279 753 W HN -0.070 nan 8.180 nan 0.000 0.436 754 K N 3.903 124.378 120.400 0.125 0.000 2.284 754 K HA 0.296 4.616 4.320 -0.000 0.000 0.287 754 K C 0.695 177.325 176.600 0.051 0.000 1.081 754 K CA -0.089 56.237 56.287 0.065 0.000 0.910 754 K CB 0.910 33.423 32.500 0.022 0.000 1.088 754 K HN 0.416 nan 8.250 nan 0.000 0.478 755 L N 2.647 123.912 121.223 0.071 0.000 3.016 755 L HA 0.072 4.412 4.340 -0.000 0.000 0.267 755 L C 0.572 177.471 176.870 0.049 0.000 1.182 755 L CA -0.028 54.849 54.840 0.062 0.000 0.997 755 L CB -0.034 42.090 42.059 0.108 0.000 1.354 755 L HN 0.785 nan 8.230 nan 0.000 0.569 756 E N 0.499 120.724 120.200 0.041 0.000 3.357 756 E HA -0.370 3.980 4.350 -0.000 0.000 0.416 756 E C 0.106 176.728 176.600 0.036 0.000 1.565 756 E CA 2.028 58.447 56.400 0.032 0.000 1.422 756 E CB -0.768 28.945 29.700 0.022 0.000 1.536 756 E HN 0.365 nan 8.360 nan 0.000 0.459 757 D N 1.341 121.760 120.400 0.032 0.000 2.340 757 D HA 0.023 4.663 4.640 -0.000 0.000 0.220 757 D C 0.223 176.547 176.300 0.039 0.000 1.039 757 D CA 0.260 54.279 54.000 0.032 0.000 0.866 757 D CB -0.034 40.782 40.800 0.026 0.000 0.913 757 D HN 0.102 nan 8.370 nan 0.000 0.523 758 D N 1.036 121.463 120.400 0.046 0.000 2.358 758 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 758 D C -0.162 176.179 176.300 0.067 0.000 1.163 758 D CA 0.321 54.354 54.000 0.055 0.000 0.945 758 D CB 1.048 41.885 40.800 0.062 0.000 1.152 758 D HN -0.078 nan 8.370 nan 0.000 0.451 759 E N 0.498 120.739 120.200 0.068 0.000 2.331 759 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 759 E C -0.505 176.137 176.600 0.069 0.000 0.895 759 E CA -0.745 55.699 56.400 0.074 0.000 0.753 759 E CB 2.006 31.742 29.700 0.060 0.000 1.216 759 E HN 0.355 nan 8.360 nan 0.000 0.434 760 I N 3.778 124.393 120.570 0.075 0.000 2.556 760 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 760 I C 1.359 177.492 176.117 0.027 0.000 1.114 760 I CA 0.481 61.801 61.300 0.034 0.000 1.418 760 I CB 0.319 38.336 38.000 0.029 0.000 1.394 760 I HN 0.604 nan 8.210 nan 0.000 0.552 761 I N 1.684 122.256 120.570 0.003 0.000 3.883 761 I HA 0.319 4.489 4.170 -0.000 0.000 0.305 761 I C 0.335 176.459 176.117 0.012 0.000 1.247 761 I CA 0.212 61.522 61.300 0.017 0.000 1.350 761 I CB 0.213 38.222 38.000 0.015 0.000 1.194 761 I HN 0.321 nan 8.210 nan 0.000 0.441 762 K N 1.766 122.151 120.400 -0.025 0.000 2.469 762 K HA 0.673 4.993 4.320 -0.000 0.000 0.254 762 K C -1.392 175.161 176.600 -0.079 0.000 0.939 762 K CA -0.611 55.663 56.287 -0.021 0.000 0.812 762 K CB 3.733 36.226 32.500 -0.011 0.000 1.301 762 K HN -0.110 nan 8.250 nan 0.000 0.433 763 V N 1.813 121.699 119.914 -0.047 0.000 2.531 763 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 763 V C -0.601 175.472 176.094 -0.035 0.000 1.034 763 V CA -0.976 61.271 62.300 -0.087 0.000 0.865 763 V CB 2.083 33.871 31.823 -0.060 0.000 0.995 763 V HN 0.425 nan 8.190 nan 0.000 0.424 764 V N 5.710 125.591 119.914 -0.056 0.000 2.448 764 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 764 V C -0.057 176.027 176.094 -0.018 0.000 1.025 764 V CA -0.527 61.770 62.300 -0.006 0.000 0.859 764 V CB 1.920 33.753 31.823 0.016 0.000 0.988 764 V HN 0.706 nan 8.190 nan 0.000 0.431 765 I N 5.629 126.204 120.570 0.008 0.000 2.421 765 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 765 I C 1.121 177.251 176.117 0.021 0.000 1.089 765 I CA -0.143 61.156 61.300 -0.000 0.000 1.354 765 I CB 0.712 38.717 38.000 0.009 0.000 1.413 765 I HN 0.605 nan 8.210 nan 0.000 0.513 766 K N 5.033 125.444 120.400 0.019 0.000 2.308 766 K HA 0.208 4.528 4.320 -0.000 0.000 0.197 766 K C 0.410 177.055 176.600 0.076 0.000 1.049 766 K CA 0.558 56.893 56.287 0.081 0.000 0.991 766 K CB 0.428 33.042 32.500 0.189 0.000 0.836 766 K HN 0.485 nan 8.250 nan 0.000 0.500 767 K N 0.068 120.493 120.400 0.042 0.000 2.527 767 K HA 0.276 4.596 4.320 -0.000 0.000 0.260 767 K C -1.661 174.946 176.600 0.012 0.000 0.937 767 K CA -0.332 55.977 56.287 0.038 0.000 0.826 767 K CB 2.068 34.607 32.500 0.064 0.000 1.359 767 K HN -0.121 nan 8.250 nan 0.000 0.434 768 S N 2.272 117.974 115.700 0.004 0.000 2.649 768 S HA 0.293 4.763 4.470 -0.000 0.000 0.274 768 S C -1.737 172.854 174.600 -0.014 0.000 1.176 768 S CA -0.627 57.569 58.200 -0.007 0.000 0.988 768 S CB 0.749 63.937 63.200 -0.020 0.000 1.071 768 S HN 0.719 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