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 1i9z_1_A DATA FIRST_RESID 534 DATA SEQUENCE YDPIHEYVNH ELRKRENEFS EHKNVKIFVA SYNLNGCSAT TKLENWLFPE DATA SEQUENCE NTPLADIYVV GFQEIVQLTX XXXXSADPAK RREWESCVKR LLNGKCTSGP DATA SEQUENCE GYVQLRSGQL VGTALMIFCK ESCLPSIKNV EGTVKKTGLX XXXGNKGAVA DATA SEQUENCE IRFDYEDTGL CFITSHLAAG YTNYDERDHD YRTIASGLRF RRGRSIFNHD DATA SEQUENCE YVVWFGDFNY RISLTYEEVV PCIAQGKLSY LFEYDQLNKQ MLTGKVFPFF DATA SEQUENCE SELPITFPPT YKFDIGTDIY DTSDKHRVPA WTDRILYRGE LVPHSYQSVP DATA SEQUENCE LYYSDHRPIY ATYEANIVKV DREKKKILFE ELYNQRKQEV RDASQ 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 534 Y HA 0.000 nan 4.550 nan 0.000 0.201 534 Y C 0.000 175.929 175.900 0.048 0.000 1.272 534 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 534 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 535 D N 8.241 128.143 120.400 -0.829 0.000 2.473 535 D HA 0.447 5.085 4.640 -0.005 0.000 0.253 535 D C -2.436 173.494 176.300 -0.617 0.000 1.233 535 D CA -2.445 51.246 54.000 -0.514 0.000 0.908 535 D CB 2.626 43.388 40.800 -0.063 0.000 1.170 535 D HN 0.259 nan 8.370 nan 0.000 0.558 536 P HA -0.101 nan 4.420 nan 0.000 0.216 536 P C 1.470 178.740 177.300 -0.050 0.000 1.153 536 P CA 1.030 64.016 63.100 -0.191 0.000 0.858 536 P CB 0.303 31.990 31.700 -0.023 0.000 0.789 537 I N -1.969 118.541 120.570 -0.100 0.000 2.252 537 I HA -0.254 3.913 4.170 -0.005 0.000 0.245 537 I C 2.648 178.774 176.117 0.015 0.000 1.102 537 I CA 1.333 62.524 61.300 -0.183 0.000 1.385 537 I CB -0.904 36.742 38.000 -0.589 0.000 1.064 537 I HN 0.075 nan 8.210 nan 0.000 0.414 538 H N 1.298 120.455 119.070 0.146 0.000 2.321 538 H HA -0.205 4.349 4.556 -0.004 0.000 0.300 538 H C 2.107 177.565 175.328 0.216 0.000 1.087 538 H CA 2.116 58.365 56.048 0.335 0.000 1.319 538 H CB 0.061 30.021 29.762 0.332 0.000 1.379 538 H HN 0.446 nan 8.280 nan 0.000 0.501 539 E N -0.474 119.923 120.200 0.328 0.000 2.058 539 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 539 E C 2.246 178.981 176.600 0.224 0.000 0.997 539 E CA 1.346 57.917 56.400 0.285 0.000 0.801 539 E CB -0.435 29.418 29.700 0.255 0.000 0.746 539 E HN 0.526 nan 8.360 nan 0.000 0.450 540 Y N 0.942 121.278 120.300 0.060 0.000 2.128 540 Y HA -0.265 4.281 4.550 -0.006 0.000 0.284 540 Y C 2.039 177.956 175.900 0.027 0.000 1.154 540 Y CA 1.929 60.041 58.100 0.021 0.000 1.149 540 Y CB -0.486 37.935 38.460 -0.063 0.000 0.976 540 Y HN -0.076 nan 8.280 nan 0.000 0.505 541 V N 1.452 121.304 119.914 -0.103 0.000 2.287 541 V HA -0.358 3.759 4.120 -0.005 0.000 0.248 541 V C 2.201 178.197 176.094 -0.163 0.000 1.053 541 V CA 2.247 64.363 62.300 -0.306 0.000 1.027 541 V CB -0.861 30.590 31.823 -0.619 0.000 0.646 541 V HN 0.505 nan 8.190 nan 0.000 0.447 542 N N -0.793 117.936 118.700 0.048 0.000 2.205 542 N HA -0.202 4.535 4.740 -0.005 0.000 0.186 542 N C 1.872 177.432 175.510 0.084 0.000 1.015 542 N CA 1.484 54.627 53.050 0.156 0.000 0.862 542 N CB -0.476 38.169 38.487 0.264 0.000 0.986 542 N HN 0.650 nan 8.380 nan 0.000 0.429 543 H N 1.122 120.163 119.070 -0.048 0.000 2.326 543 H HA -0.024 4.530 4.556 -0.004 0.000 0.301 543 H C 1.227 176.482 175.328 -0.122 0.000 1.081 543 H CA 1.126 57.132 56.048 -0.070 0.000 1.334 543 H CB 0.575 30.285 29.762 -0.086 0.000 1.385 543 H HN 0.130 nan 8.280 nan 0.000 0.504 544 E N 0.692 120.766 120.200 -0.210 0.000 2.047 544 E HA -0.114 4.233 4.350 -0.005 0.000 0.191 544 E C 2.487 179.017 176.600 -0.116 0.000 0.987 544 E CA 0.215 56.476 56.400 -0.231 0.000 0.799 544 E CB -0.434 29.034 29.700 -0.387 0.000 0.752 544 E HN 0.298 nan 8.360 nan 0.000 0.449 545 L N 1.385 122.577 121.223 -0.051 0.000 2.079 545 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 545 L C 2.435 179.401 176.870 0.160 0.000 1.081 545 L CA 1.490 56.398 54.840 0.113 0.000 0.752 545 L CB -0.430 41.715 42.059 0.144 0.000 0.896 545 L HN 0.010 nan 8.230 nan 0.000 0.433 546 R N -0.598 119.930 120.500 0.048 0.000 2.152 546 R HA -0.179 4.158 4.340 -0.005 0.000 0.232 546 R C 2.036 178.303 176.300 -0.055 0.000 1.117 546 R CA 1.359 57.466 56.100 0.012 0.000 0.981 546 R CB 0.012 30.274 30.300 -0.064 0.000 0.870 546 R HN 0.352 nan 8.270 nan 0.000 0.451 547 K N -0.456 119.890 120.400 -0.091 0.000 2.296 547 K HA -0.016 4.301 4.320 -0.005 0.000 0.200 547 K C 1.120 177.683 176.600 -0.061 0.000 1.048 547 K CA 0.764 56.997 56.287 -0.090 0.000 0.966 547 K CB 0.255 32.694 32.500 -0.102 0.000 0.754 547 K HN 0.104 nan 8.250 nan 0.000 0.466 548 R N 0.628 121.114 120.500 -0.024 0.000 2.609 548 R HA 0.111 4.448 4.340 -0.005 0.000 0.326 548 R C 0.561 176.751 176.300 -0.184 0.000 1.090 548 R CA -0.048 56.034 56.100 -0.029 0.000 1.072 548 R CB 0.322 30.659 30.300 0.062 0.000 1.330 548 R HN 0.231 nan 8.270 nan 0.000 0.572 549 E N 1.873 121.880 120.200 -0.321 0.000 2.130 549 E HA -0.218 4.129 4.350 -0.005 0.000 0.196 549 E C 1.617 177.789 176.600 -0.714 0.000 0.998 549 E CA 1.474 57.397 56.400 -0.796 0.000 0.806 549 E CB 0.008 29.487 29.700 -0.368 0.000 0.738 549 E HN 0.414 nan 8.360 nan 0.000 0.459 550 N N 0.983 119.489 118.700 -0.324 0.000 2.513 550 N HA -0.228 4.509 4.740 -0.005 0.000 0.187 550 N C 1.001 176.405 175.510 -0.176 0.000 1.056 550 N CA 1.094 54.031 53.050 -0.188 0.000 0.907 550 N CB -0.100 38.323 38.487 -0.106 0.000 0.954 550 N HN 0.305 nan 8.380 nan 0.000 0.445 551 E N -0.637 119.424 120.200 -0.231 0.000 2.299 551 E HA -0.001 4.346 4.350 -0.005 0.000 0.193 551 E C 0.090 176.719 176.600 0.047 0.000 0.998 551 E CA 0.657 57.028 56.400 -0.048 0.000 0.851 551 E CB -0.036 29.707 29.700 0.073 0.000 0.795 551 E HN 0.682 nan 8.360 nan 0.000 0.492 552 F N -2.211 117.759 119.950 0.034 0.000 2.817 552 F HA 0.502 5.026 4.527 -0.005 0.000 0.319 552 F C -0.269 175.546 175.800 0.024 0.000 1.136 552 F CA -0.827 57.189 58.000 0.028 0.000 1.177 552 F CB 0.406 39.422 39.000 0.026 0.000 1.088 552 F HN -0.314 nan 8.300 nan 0.000 0.520 553 S N 0.282 115.897 115.700 -0.142 0.000 2.549 553 S HA 0.602 5.069 4.470 -0.005 0.000 0.280 553 S C -1.001 173.586 174.600 -0.023 0.000 1.109 553 S CA -0.770 57.380 58.200 -0.084 0.000 0.905 553 S CB 2.535 65.645 63.200 -0.150 0.000 1.081 553 S HN 0.294 nan 8.310 nan 0.000 0.477 554 E N 0.708 120.886 120.200 -0.036 0.000 2.248 554 E HA 0.506 4.853 4.350 -0.005 0.000 0.267 554 E C -1.558 175.009 176.600 -0.054 0.000 0.877 554 E CA -0.714 55.704 56.400 0.030 0.000 0.759 554 E CB 1.485 31.203 29.700 0.030 0.000 1.182 554 E HN 0.567 nan 8.360 nan 0.000 0.418 555 H N 0.996 120.077 119.070 0.018 0.000 2.524 555 H HA 0.485 5.038 4.556 -0.005 0.000 0.353 555 H C -0.738 174.613 175.328 0.038 0.000 1.136 555 H CA -0.722 55.344 56.048 0.031 0.000 1.193 555 H CB 1.637 31.409 29.762 0.016 0.000 1.558 555 H HN 0.250 nan 8.280 nan 0.000 0.515 556 K N 1.902 122.386 120.400 0.140 0.000 2.508 556 K HA 0.412 4.729 4.320 -0.005 0.000 0.260 556 K C -1.275 175.362 176.600 0.062 0.000 0.949 556 K CA -0.927 55.416 56.287 0.093 0.000 0.834 556 K CB 1.545 34.102 32.500 0.094 0.000 1.365 556 K HN 0.489 nan 8.250 nan 0.000 0.437 557 N N 1.353 120.074 118.700 0.034 0.000 2.421 557 N HA 0.363 5.100 4.740 -0.005 0.000 0.285 557 N C -1.536 173.949 175.510 -0.040 0.000 1.027 557 N CA -0.392 52.661 53.050 0.005 0.000 0.918 557 N CB 1.885 40.381 38.487 0.014 0.000 1.152 557 N HN 0.256 nan 8.380 nan 0.000 0.485 558 V N 2.917 122.774 119.914 -0.095 0.000 2.459 558 V HA 0.362 4.479 4.120 -0.005 0.000 0.295 558 V C 0.042 176.097 176.094 -0.065 0.000 1.029 558 V CA -0.815 61.405 62.300 -0.132 0.000 0.874 558 V CB 1.572 33.187 31.823 -0.348 0.000 0.985 558 V HN 0.476 nan 8.190 nan 0.000 0.438 559 K N 5.227 125.609 120.400 -0.031 0.000 2.258 559 K HA 0.652 4.969 4.320 -0.005 0.000 0.284 559 K C -0.961 175.635 176.600 -0.007 0.000 1.051 559 K CA -0.108 56.167 56.287 -0.021 0.000 0.923 559 K CB 1.183 33.666 32.500 -0.028 0.000 1.046 559 K HN 0.510 nan 8.250 nan 0.000 0.474 560 I N 3.311 123.895 120.570 0.024 0.000 2.498 560 I HA 0.305 4.472 4.170 -0.005 0.000 0.290 560 I C -1.027 175.106 176.117 0.027 0.000 1.032 560 I CA -0.883 60.442 61.300 0.042 0.000 1.073 560 I CB 1.275 39.368 38.000 0.155 0.000 1.251 560 I HN 0.491 nan 8.210 nan 0.000 0.426 561 F N 7.155 126.923 119.950 -0.302 0.000 2.426 561 F HA 0.619 5.143 4.527 -0.005 0.000 0.348 561 F C -0.801 174.855 175.800 -0.240 0.000 1.124 561 F CA -0.558 57.237 58.000 -0.342 0.000 1.008 561 F CB 1.216 39.764 39.000 -0.753 0.000 1.139 561 F HN 0.041 nan 8.300 nan 0.000 0.452 562 V N 5.787 125.496 119.914 -0.341 0.000 2.417 562 V HA 0.815 4.932 4.120 -0.005 0.000 0.291 562 V C -0.370 175.486 176.094 -0.396 0.000 1.024 562 V CA -0.609 61.501 62.300 -0.317 0.000 0.861 562 V CB 1.199 32.867 31.823 -0.257 0.000 0.985 562 V HN 0.917 nan 8.190 nan 0.000 0.436 563 A N 3.552 126.210 122.820 -0.270 0.000 2.393 563 A HA 0.886 5.203 4.320 -0.005 0.000 0.306 563 A C -0.515 177.178 177.584 0.182 0.000 1.050 563 A CA -0.540 51.483 52.037 -0.024 0.000 0.724 563 A CB 2.078 20.899 19.000 -0.298 0.000 1.248 563 A HN 0.704 nan 8.150 nan 0.000 0.424 564 S N 0.680 116.662 115.700 0.470 0.000 2.538 564 S HA 0.728 5.195 4.470 -0.005 0.000 0.288 564 S C -2.101 172.695 174.600 0.327 0.000 1.108 564 S CA -0.303 58.177 58.200 0.465 0.000 0.971 564 S CB 1.183 64.665 63.200 0.471 0.000 1.041 564 S HN 0.899 nan 8.310 nan 0.000 0.483 565 Y N 4.563 124.871 120.300 0.013 0.000 2.323 565 Y HA 0.381 4.928 4.550 -0.005 0.000 0.322 565 Y C -0.880 174.950 175.900 -0.116 0.000 1.133 565 Y CA -1.526 56.456 58.100 -0.196 0.000 1.093 565 Y CB 1.170 39.311 38.460 -0.531 0.000 1.203 565 Y HN 0.735 nan 8.280 nan 0.000 0.427 566 N N 6.415 125.129 118.700 0.024 0.000 2.415 566 N HA 0.155 4.892 4.740 -0.005 0.000 0.246 566 N C 0.447 175.777 175.510 -0.301 0.000 1.078 566 N CA 0.128 52.999 53.050 -0.298 0.000 0.942 566 N CB 0.749 38.725 38.487 -0.851 0.000 1.140 566 N HN 0.889 nan 8.380 nan 0.000 0.501 567 L N 2.914 123.916 121.223 -0.368 0.000 2.395 567 L HA -0.000 4.337 4.340 -0.005 0.000 0.218 567 L C 0.876 177.663 176.870 -0.139 0.000 1.130 567 L CA 0.047 54.624 54.840 -0.438 0.000 0.826 567 L CB -0.514 41.307 42.059 -0.397 0.000 0.941 567 L HN 0.622 nan 8.230 nan 0.000 0.451 568 N N 0.655 119.332 118.700 -0.038 0.000 2.725 568 N HA -0.226 4.511 4.740 -0.005 0.000 0.249 568 N C 0.848 176.397 175.510 0.065 0.000 1.103 568 N CA 0.953 54.047 53.050 0.073 0.000 0.707 568 N CB -1.085 37.490 38.487 0.148 0.000 1.043 568 N HN 0.554 nan 8.380 nan 0.000 0.553 569 G N -1.796 107.027 108.800 0.037 0.000 2.155 569 G HA2 -0.354 3.604 3.960 -0.005 0.000 0.257 569 G HA3 -0.354 3.604 3.960 -0.005 0.000 0.257 569 G C 0.908 175.855 174.900 0.078 0.000 0.983 569 G CA 0.964 46.101 45.100 0.061 0.000 0.676 569 G HN 1.628 nan 8.290 nan 0.000 0.528 570 C N 0.371 119.720 119.300 0.082 0.000 2.700 570 C HA 0.733 5.190 4.460 -0.005 0.000 0.397 570 C C 1.306 176.377 174.990 0.134 0.000 1.301 570 C CA -0.144 58.934 59.018 0.100 0.000 2.219 570 C CB 0.513 28.326 27.740 0.123 0.000 2.699 570 C HN 0.774 nan 8.230 nan 0.000 0.669 571 S N 1.777 117.471 115.700 -0.010 0.000 2.562 571 S HA 0.472 4.940 4.470 -0.005 0.000 0.281 571 S C 0.609 174.922 174.600 -0.478 0.000 1.333 571 S CA 0.085 58.180 58.200 -0.175 0.000 1.052 571 S CB 0.429 63.506 63.200 -0.204 0.000 0.884 571 S HN 1.399 nan 8.310 nan 0.000 0.506 572 A N 2.334 124.549 122.820 -1.008 0.000 2.531 572 A HA 0.477 4.794 4.320 -0.005 0.000 0.236 572 A C 0.592 177.563 177.584 -1.021 0.000 1.062 572 A CA 0.153 50.995 52.037 -1.993 0.000 0.760 572 A CB 0.006 18.042 19.000 -1.606 0.000 0.995 572 A HN 0.775 nan 8.150 nan 0.000 0.501 573 T N -0.596 113.460 114.554 -0.830 0.000 2.885 573 T HA 0.449 4.796 4.350 -0.005 0.000 0.322 573 T C 0.651 175.289 174.700 -0.103 0.000 1.387 573 T CA 0.241 62.135 62.100 -0.344 0.000 1.041 573 T CB 0.964 69.639 68.868 -0.322 0.000 1.287 573 T HN 1.221 nan 8.240 nan 0.000 0.491 574 T N 0.291 114.822 114.554 -0.038 0.000 3.107 574 T HA 0.258 4.605 4.350 -0.005 0.000 0.249 574 T C 0.544 175.310 174.700 0.111 0.000 1.096 574 T CA -0.104 62.022 62.100 0.044 0.000 1.012 574 T CB -0.053 68.821 68.868 0.010 0.000 0.977 574 T HN 0.381 nan 8.240 nan 0.000 0.527 575 K N 2.165 122.647 120.400 0.136 0.000 2.278 575 K HA 0.326 4.643 4.320 -0.005 0.000 0.237 575 K C 0.062 176.876 176.600 0.358 0.000 1.229 575 K CA 0.001 56.418 56.287 0.217 0.000 1.155 575 K CB -0.206 32.433 32.500 0.232 0.000 1.590 575 K HN 0.488 nan 8.250 nan 0.000 0.290 576 L N 0.456 121.858 121.223 0.298 0.000 3.229 576 L HA 0.104 4.441 4.340 -0.005 0.000 0.286 576 L C 0.820 177.795 176.870 0.176 0.000 1.239 576 L CA -0.180 54.876 54.840 0.360 0.000 1.035 576 L CB 0.381 42.723 42.059 0.472 0.000 1.408 576 L HN 0.083 nan 8.230 nan 0.000 0.593 577 E N 0.889 121.173 120.200 0.140 0.000 2.097 577 E HA -0.242 4.105 4.350 -0.005 0.000 0.196 577 E C 1.426 178.079 176.600 0.088 0.000 1.000 577 E CA 1.723 58.200 56.400 0.128 0.000 0.804 577 E CB -0.474 29.339 29.700 0.189 0.000 0.740 577 E HN 0.513 nan 8.360 nan 0.000 0.454 578 N N -0.876 117.894 118.700 0.116 0.000 2.364 578 N HA -0.149 4.588 4.740 -0.005 0.000 0.183 578 N C 1.235 176.821 175.510 0.128 0.000 1.022 578 N CA 0.778 53.889 53.050 0.101 0.000 0.883 578 N CB -0.123 38.415 38.487 0.084 0.000 0.965 578 N HN 0.253 nan 8.380 nan 0.000 0.438 579 W N 0.858 122.098 121.300 -0.100 0.000 2.526 579 W HA 0.176 4.833 4.660 -0.005 0.000 0.294 579 W C 1.319 177.730 176.519 -0.180 0.000 1.181 579 W CA 0.352 57.631 57.345 -0.110 0.000 1.373 579 W CB -0.411 28.990 29.460 -0.098 0.000 1.112 579 W HN -0.109 nan 8.180 nan 0.000 0.545 580 L N -0.302 120.597 121.223 -0.539 0.000 2.375 580 L HA 0.167 4.504 4.340 -0.005 0.000 0.215 580 L C 0.431 176.544 176.870 -1.263 0.000 1.108 580 L CA 1.066 55.197 54.840 -1.182 0.000 0.830 580 L CB -1.133 40.025 42.059 -1.501 0.000 0.959 580 L HN -0.123 nan 8.230 nan 0.000 0.457 581 F N 0.235 119.958 119.950 -0.378 0.000 2.597 581 F HA 0.294 4.819 4.527 -0.005 0.000 0.336 581 F C -1.278 174.416 175.800 -0.177 0.000 1.432 581 F CA -1.108 56.711 58.000 -0.302 0.000 1.120 581 F CB 0.462 39.325 39.000 -0.229 0.000 1.253 581 F HN -0.052 nan 8.300 nan 0.000 0.546 582 P HA -0.109 nan 4.420 nan 0.000 0.221 582 P C -0.008 177.312 177.300 0.034 0.000 1.150 582 P CA 1.217 64.296 63.100 -0.035 0.000 0.800 582 P CB 0.272 31.848 31.700 -0.207 0.000 0.787 583 E N 0.089 120.310 120.200 0.035 0.000 2.239 583 E HA 0.299 4.646 4.350 -0.005 0.000 0.261 583 E C -0.395 176.230 176.600 0.042 0.000 1.016 583 E CA -1.257 55.182 56.400 0.064 0.000 0.882 583 E CB -0.447 29.305 29.700 0.086 0.000 1.190 583 E HN -0.252 nan 8.360 nan 0.000 0.415 584 N N -0.118 118.602 118.700 0.034 0.000 3.324 584 N HA 0.183 4.920 4.740 -0.005 0.000 0.302 584 N C -1.412 174.102 175.510 0.008 0.000 1.360 584 N CA -0.017 53.042 53.050 0.014 0.000 1.190 584 N CB -0.112 38.383 38.487 0.013 0.000 1.462 584 N HN 0.620 nan 8.380 nan 0.000 0.532 585 T N -2.240 112.320 114.554 0.009 0.000 2.838 585 T HA 0.634 4.981 4.350 -0.005 0.000 0.292 585 T C -2.798 171.901 174.700 -0.001 0.000 1.113 585 T CA -1.851 60.250 62.100 0.002 0.000 1.008 585 T CB 1.094 69.964 68.868 0.004 0.000 1.259 585 T HN -0.131 nan 8.240 nan 0.000 0.520 586 P HA 0.355 nan 4.420 nan 0.000 0.272 586 P C -0.346 176.976 177.300 0.038 0.000 1.223 586 P CA -0.612 62.492 63.100 0.007 0.000 0.784 586 P CB 0.217 31.920 31.700 0.005 0.000 0.923 587 L N 0.850 122.114 121.223 0.068 0.000 2.483 587 L HA 0.243 4.580 4.340 -0.005 0.000 0.276 587 L C 1.077 178.054 176.870 0.178 0.000 1.213 587 L CA -0.412 54.532 54.840 0.175 0.000 0.843 587 L CB -0.144 42.059 42.059 0.241 0.000 1.107 587 L HN 0.432 nan 8.230 nan 0.000 0.487 588 A N 1.649 124.535 122.820 0.110 0.000 2.296 588 A HA 0.124 4.441 4.320 -0.005 0.000 0.264 588 A C 0.720 178.409 177.584 0.175 0.000 1.097 588 A CA -0.395 51.619 52.037 -0.038 0.000 0.811 588 A CB 0.232 18.961 19.000 -0.452 0.000 1.072 588 A HN 0.856 nan 8.150 nan 0.000 0.495 589 D N -0.486 119.983 120.400 0.114 0.000 2.194 589 D HA 0.087 4.725 4.640 -0.005 0.000 0.204 589 D C 0.154 176.617 176.300 0.271 0.000 0.964 589 D CA 1.460 55.574 54.000 0.191 0.000 0.846 589 D CB 0.098 40.970 40.800 0.119 0.000 0.962 589 D HN 0.467 nan 8.370 nan 0.000 0.490 590 I N 0.288 120.946 120.570 0.147 0.000 2.499 590 I HA 0.197 4.365 4.170 -0.005 0.000 0.288 590 I C -1.279 174.826 176.117 -0.020 0.000 1.048 590 I CA -0.849 60.550 61.300 0.164 0.000 1.062 590 I CB 1.986 40.080 38.000 0.157 0.000 1.238 590 I HN -0.262 nan 8.210 nan 0.000 0.426 591 Y N 5.125 125.496 120.300 0.118 0.000 2.331 591 Y HA 0.507 5.055 4.550 -0.005 0.000 0.338 591 Y C -0.110 175.815 175.900 0.041 0.000 0.976 591 Y CA -0.739 57.392 58.100 0.052 0.000 1.137 591 Y CB 1.918 40.325 38.460 -0.089 0.000 1.172 591 Y HN 0.161 nan 8.280 nan 0.000 0.478 592 V N 5.436 125.377 119.914 0.044 0.000 2.350 592 V HA 0.440 4.557 4.120 -0.005 0.000 0.285 592 V C -0.712 175.407 176.094 0.042 0.000 1.014 592 V CA -0.828 61.442 62.300 -0.049 0.000 0.831 592 V CB 1.331 32.909 31.823 -0.408 0.000 1.000 592 V HN 0.488 nan 8.190 nan 0.000 0.433 593 V N 3.907 123.899 119.914 0.130 0.000 2.409 593 V HA 0.813 4.930 4.120 -0.005 0.000 0.291 593 V C 0.584 176.746 176.094 0.113 0.000 1.020 593 V CA -0.387 61.938 62.300 0.041 0.000 0.848 593 V CB 1.796 33.582 31.823 -0.061 0.000 0.990 593 V HN 0.890 nan 8.190 nan 0.000 0.430 594 G N 3.426 112.364 108.800 0.230 0.000 2.470 594 G HA2 0.737 4.694 3.960 -0.005 0.000 0.320 594 G HA3 0.737 4.694 3.960 -0.005 0.000 0.320 594 G C -1.342 173.518 174.900 -0.067 0.000 1.245 594 G CA -0.369 44.852 45.100 0.202 0.000 0.935 594 G HN 0.413 nan 8.290 nan 0.000 0.476 595 F N 0.265 120.300 119.950 0.141 0.000 2.522 595 F HA 0.561 5.086 4.527 -0.005 0.000 0.324 595 F C 0.263 176.029 175.800 -0.056 0.000 1.077 595 F CA -0.819 57.174 58.000 -0.011 0.000 0.944 595 F CB 2.753 41.635 39.000 -0.198 0.000 1.175 595 F HN 0.251 nan 8.300 nan 0.000 0.468 596 Q N 0.440 120.281 119.800 0.068 0.000 2.387 596 Q HA 0.412 4.749 4.340 -0.005 0.000 0.273 596 Q C -0.857 175.107 176.000 -0.060 0.000 1.089 596 Q CA -0.964 54.807 55.803 -0.053 0.000 0.824 596 Q CB 1.549 30.069 28.738 -0.362 0.000 1.367 596 Q HN 0.585 nan 8.270 nan 0.000 0.443 597 E N 0.816 121.039 120.200 0.037 0.000 2.297 597 E HA -0.274 4.073 4.350 -0.005 0.000 0.228 597 E C 0.132 176.737 176.600 0.008 0.000 1.213 597 E CA 0.096 56.528 56.400 0.054 0.000 0.712 597 E CB -1.404 28.326 29.700 0.049 0.000 1.202 597 E HN 0.628 nan 8.360 nan 0.000 0.376 598 I N -0.321 120.254 120.570 0.008 0.000 2.335 598 I HA -0.178 3.989 4.170 -0.005 0.000 0.251 598 I C 1.006 177.163 176.117 0.066 0.000 1.129 598 I CA 1.148 62.449 61.300 0.001 0.000 1.402 598 I CB 0.137 38.150 38.000 0.020 0.000 1.069 598 I HN 0.009 nan 8.210 nan 0.000 0.424 599 V N 1.166 121.120 119.914 0.065 0.000 2.448 599 V HA 0.158 4.275 4.120 -0.005 0.000 0.295 599 V C 0.074 176.211 176.094 0.072 0.000 1.025 599 V CA -0.791 61.550 62.300 0.067 0.000 0.859 599 V CB 1.499 33.360 31.823 0.062 0.000 0.988 599 V HN 0.212 nan 8.190 nan 0.000 0.431 600 Q N 4.236 124.079 119.800 0.071 0.000 2.286 600 Q HA 0.204 4.541 4.340 -0.005 0.000 0.290 600 Q C -0.898 175.154 176.000 0.087 0.000 1.049 600 Q CA 0.084 55.938 55.803 0.084 0.000 0.923 600 Q CB 0.522 29.310 28.738 0.082 0.000 1.183 600 Q HN 0.664 nan 8.270 nan 0.000 0.383 601 L N 4.207 125.495 121.223 0.107 0.000 2.349 601 L HA 0.344 4.681 4.340 -0.005 0.000 0.275 601 L C 0.174 177.095 176.870 0.084 0.000 1.115 601 L CA -0.283 54.612 54.840 0.093 0.000 0.820 601 L CB 1.247 43.368 42.059 0.103 0.000 1.135 601 L HN 0.782 nan 8.230 nan 0.000 0.445 609 A N 1.498 124.342 122.820 0.040 0.000 1.935 609 A HA -0.054 4.263 4.320 -0.005 0.000 0.488 609 A C -0.563 177.049 177.584 0.046 0.000 0.501 609 A CA 0.854 52.918 52.037 0.046 0.000 0.379 609 A CB -0.855 18.171 19.000 0.043 0.000 2.852 609 A HN 0.505 nan 8.150 nan 0.000 0.390 610 D N 4.611 125.042 120.400 0.053 0.000 2.472 610 D HA 0.498 5.135 4.640 -0.005 0.000 0.234 610 D C -1.442 174.894 176.300 0.060 0.000 1.088 610 D CA -1.841 52.190 54.000 0.051 0.000 0.882 610 D CB 1.047 41.878 40.800 0.051 0.000 1.037 610 D HN 0.169 nan 8.370 nan 0.000 0.520 611 P HA -0.082 nan 4.420 nan 0.000 0.217 611 P C 1.122 178.458 177.300 0.060 0.000 1.150 611 P CA 0.894 64.030 63.100 0.059 0.000 0.832 611 P CB 0.335 32.063 31.700 0.047 0.000 0.787 612 A N 0.107 122.954 122.820 0.044 0.000 1.877 612 A HA -0.223 4.095 4.320 -0.005 0.000 0.216 612 A C 2.168 179.772 177.584 0.034 0.000 1.186 612 A CA 1.856 53.912 52.037 0.032 0.000 0.620 612 A CB -1.090 17.919 19.000 0.016 0.000 0.822 612 A HN 0.122 nan 8.150 nan 0.000 0.443 613 K N -0.962 119.467 120.400 0.048 0.000 2.097 613 K HA -0.097 4.220 4.320 -0.005 0.000 0.205 613 K C 2.379 179.074 176.600 0.158 0.000 1.050 613 K CA 1.233 57.557 56.287 0.062 0.000 0.938 613 K CB -0.148 32.404 32.500 0.086 0.000 0.718 613 K HN 0.465 nan 8.250 nan 0.000 0.442 614 R N 1.295 121.894 120.500 0.165 0.000 2.081 614 R HA -0.113 4.225 4.340 -0.005 0.000 0.235 614 R C 1.995 178.420 176.300 0.209 0.000 1.131 614 R CA 1.444 57.671 56.100 0.212 0.000 0.960 614 R CB 0.015 30.408 30.300 0.156 0.000 0.856 614 R HN 0.089 nan 8.270 nan 0.000 0.436 615 R N 0.175 120.754 120.500 0.131 0.000 2.148 615 R HA -0.097 4.240 4.340 -0.005 0.000 0.227 615 R C 2.093 178.444 176.300 0.084 0.000 1.103 615 R CA 1.498 57.666 56.100 0.112 0.000 0.983 615 R CB -0.055 30.287 30.300 0.071 0.000 0.874 615 R HN 0.440 nan 8.270 nan 0.000 0.451 616 E N -0.512 119.697 120.200 0.015 0.000 2.072 616 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 616 E C 1.588 178.114 176.600 -0.122 0.000 0.985 616 E CA 1.105 57.437 56.400 -0.113 0.000 0.801 616 E CB -0.060 29.483 29.700 -0.261 0.000 0.750 616 E HN 0.412 nan 8.360 nan 0.000 0.452 617 W N 1.566 122.837 121.300 -0.049 0.000 2.358 617 W HA -0.130 4.527 4.660 -0.005 0.000 0.303 617 W C 2.208 178.798 176.519 0.119 0.000 1.208 617 W CA 0.797 58.111 57.345 -0.051 0.000 1.274 617 W CB -0.057 29.214 29.460 -0.316 0.000 1.138 617 W HN 0.086 nan 8.180 nan 0.000 0.515 618 E N -0.250 120.192 120.200 0.404 0.000 2.058 618 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 618 E C 2.215 179.000 176.600 0.308 0.000 0.997 618 E CA 1.730 58.385 56.400 0.425 0.000 0.801 618 E CB -0.646 29.245 29.700 0.317 0.000 0.746 618 E HN 0.111 nan 8.360 nan 0.000 0.450 619 S N 0.064 115.870 115.700 0.175 0.000 2.382 619 S HA -0.165 4.302 4.470 -0.005 0.000 0.228 619 S C 2.170 176.802 174.600 0.053 0.000 1.027 619 S CA 1.202 59.460 58.200 0.097 0.000 0.991 619 S CB -0.342 62.879 63.200 0.036 0.000 0.823 619 S HN 0.388 nan 8.310 nan 0.000 0.469 620 C N 0.774 120.103 119.300 0.048 0.000 2.432 620 C HA 0.032 4.489 4.460 -0.005 0.000 0.277 620 C C 2.647 177.651 174.990 0.024 0.000 1.249 620 C CA 0.779 59.810 59.018 0.021 0.000 1.725 620 C CB -1.352 26.385 27.740 -0.005 0.000 2.028 620 C HN 0.523 nan 8.230 nan 0.000 0.477 621 V N 1.159 121.112 119.914 0.065 0.000 2.343 621 V HA -0.236 3.881 4.120 -0.005 0.000 0.247 621 V C 2.523 178.358 176.094 -0.432 0.000 1.051 621 V CA 2.098 64.294 62.300 -0.173 0.000 1.036 621 V CB -0.709 31.028 31.823 -0.143 0.000 0.654 621 V HN 0.568 nan 8.190 nan 0.000 0.451 622 K N -0.021 120.178 120.400 -0.335 0.000 2.063 622 K HA -0.213 4.104 4.320 -0.005 0.000 0.208 622 K C 2.430 178.941 176.600 -0.148 0.000 1.048 622 K CA 1.601 57.721 56.287 -0.279 0.000 0.928 622 K CB -0.135 32.404 32.500 0.065 0.000 0.713 622 K HN 0.280 nan 8.250 nan 0.000 0.442 623 R N 0.195 120.648 120.500 -0.079 0.000 2.081 623 R HA -0.128 4.209 4.340 -0.005 0.000 0.235 623 R C 2.361 178.627 176.300 -0.057 0.000 1.131 623 R CA 1.219 57.292 56.100 -0.045 0.000 0.960 623 R CB -0.258 30.027 30.300 -0.025 0.000 0.856 623 R HN 0.160 nan 8.270 nan 0.000 0.436 624 L N 0.868 122.042 121.223 -0.081 0.000 2.027 624 L HA -0.130 4.207 4.340 -0.005 0.000 0.206 624 L C 1.934 178.796 176.870 -0.014 0.000 1.074 624 L CA 1.614 56.435 54.840 -0.030 0.000 0.745 624 L CB -0.347 41.671 42.059 -0.068 0.000 0.898 624 L HN 0.178 nan 8.230 nan 0.000 0.433 625 L N -0.638 120.454 121.223 -0.218 0.000 2.083 625 L HA -0.203 4.134 4.340 -0.005 0.000 0.209 625 L C 2.175 178.980 176.870 -0.108 0.000 1.083 625 L CA 1.127 55.772 54.840 -0.325 0.000 0.752 625 L CB -0.693 40.889 42.059 -0.796 0.000 0.899 625 L HN 0.382 nan 8.230 nan 0.000 0.433 626 N N 0.231 118.909 118.700 -0.037 0.000 2.354 626 N HA -0.079 4.659 4.740 -0.005 0.000 0.179 626 N C 1.851 177.358 175.510 -0.004 0.000 1.021 626 N CA 1.224 54.299 53.050 0.042 0.000 0.887 626 N CB -0.174 38.338 38.487 0.042 0.000 0.974 626 N HN 0.334 nan 8.380 nan 0.000 0.437 627 G N 1.362 110.141 108.800 -0.035 0.000 2.470 627 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.220 627 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.220 627 G C 1.546 176.389 174.900 -0.096 0.000 1.121 627 G CA 0.589 45.659 45.100 -0.049 0.000 0.766 627 G HN 0.213 nan 8.290 nan 0.000 0.553 628 K N -0.320 119.990 120.400 -0.150 0.000 2.426 628 K HA 0.108 4.425 4.320 -0.005 0.000 0.193 628 K C 0.187 176.721 176.600 -0.111 0.000 1.028 628 K CA -0.039 56.108 56.287 -0.233 0.000 1.047 628 K CB 0.229 32.427 32.500 -0.504 0.000 0.821 628 K HN 0.212 nan 8.250 nan 0.000 0.513 629 C N 2.923 122.201 119.300 -0.036 0.000 2.203 629 C HA 0.118 4.575 4.460 -0.005 0.000 0.413 629 C C 1.923 176.901 174.990 -0.020 0.000 1.054 629 C CA -0.557 58.459 59.018 -0.003 0.000 1.496 629 C CB -1.150 26.618 27.740 0.045 0.000 1.573 629 C HN 0.461 nan 8.230 nan 0.000 0.498 630 T N -1.575 112.958 114.554 -0.035 0.000 2.951 630 T HA -0.045 4.302 4.350 -0.005 0.000 0.268 630 T C 0.767 175.452 174.700 -0.024 0.000 1.073 630 T CA 0.989 63.070 62.100 -0.032 0.000 1.134 630 T CB -0.022 68.822 68.868 -0.039 0.000 0.884 630 T HN 0.653 nan 8.240 nan 0.000 0.479 631 S N 0.020 115.706 115.700 -0.024 0.000 2.519 631 S HA 0.666 5.133 4.470 -0.005 0.000 0.309 631 S C 0.564 175.151 174.600 -0.022 0.000 1.100 631 S CA -0.174 58.014 58.200 -0.021 0.000 1.059 631 S CB 1.343 64.531 63.200 -0.021 0.000 1.008 631 S HN 1.234 nan 8.310 nan 0.000 0.478 632 G N 3.799 112.587 108.800 -0.020 0.000 2.601 632 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.261 632 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.261 632 G C -2.604 172.280 174.900 -0.026 0.000 1.289 632 G CA -0.510 44.576 45.100 -0.022 0.000 0.920 632 G HN 0.864 nan 8.290 nan 0.000 0.571 633 P HA 0.397 nan 4.420 nan 0.000 0.264 633 P C 0.815 178.068 177.300 -0.078 0.000 1.183 633 P CA 1.084 64.153 63.100 -0.052 0.000 0.763 633 P CB 0.616 32.278 31.700 -0.063 0.000 0.807 634 G N 1.092 109.855 108.800 -0.062 0.000 3.134 634 G HA2 0.414 4.371 3.960 -0.005 0.000 0.158 634 G HA3 0.414 4.371 3.960 -0.005 0.000 0.158 634 G C -1.245 173.532 174.900 -0.204 0.000 1.334 634 G CA -0.174 44.898 45.100 -0.046 0.000 1.001 634 G HN 0.385 nan 8.290 nan 0.000 0.600 635 Y N -0.963 119.354 120.300 0.029 0.000 2.509 635 Y HA 0.537 5.084 4.550 -0.005 0.000 0.341 635 Y C 0.340 176.315 175.900 0.124 0.000 1.038 635 Y CA -0.742 57.405 58.100 0.079 0.000 1.089 635 Y CB 2.402 40.889 38.460 0.045 0.000 1.241 635 Y HN 0.387 nan 8.280 nan 0.000 0.468 636 V N -0.287 119.804 119.914 0.294 0.000 2.914 636 V HA 0.538 4.655 4.120 -0.005 0.000 0.314 636 V C -0.871 175.393 176.094 0.284 0.000 1.084 636 V CA -1.273 61.171 62.300 0.240 0.000 0.963 636 V CB 1.770 33.651 31.823 0.096 0.000 1.025 636 V HN 0.807 nan 8.190 nan 0.000 0.432 637 Q N 1.507 121.396 119.800 0.149 0.000 2.294 637 Q HA 0.344 4.681 4.340 -0.005 0.000 0.257 637 Q C 0.197 176.087 176.000 -0.183 0.000 0.955 637 Q CA -0.555 55.080 55.803 -0.281 0.000 0.936 637 Q CB 1.591 30.109 28.738 -0.366 0.000 1.188 637 Q HN 0.870 nan 8.270 nan 0.000 0.420 638 L N 4.472 125.562 121.223 -0.222 0.000 2.023 638 L HA 0.142 4.479 4.340 -0.005 0.000 0.205 638 L C 0.435 177.225 176.870 -0.134 0.000 1.073 638 L CA 1.631 56.374 54.840 -0.161 0.000 0.745 638 L CB 0.061 41.993 42.059 -0.212 0.000 0.900 638 L HN 0.763 nan 8.230 nan 0.000 0.435 639 R N -1.465 118.938 120.500 -0.161 0.000 2.709 639 R HA 0.420 4.757 4.340 -0.005 0.000 0.270 639 R C -1.651 174.599 176.300 -0.083 0.000 1.038 639 R CA 0.172 56.221 56.100 -0.084 0.000 0.872 639 R CB 1.297 31.587 30.300 -0.016 0.000 1.259 639 R HN 0.217 nan 8.270 nan 0.000 0.473 640 S N 0.309 115.996 115.700 -0.022 0.000 2.595 640 S HA 0.902 5.370 4.470 -0.005 0.000 0.281 640 S C -0.700 173.935 174.600 0.058 0.000 1.117 640 S CA -0.348 57.865 58.200 0.022 0.000 0.873 640 S CB 2.376 65.599 63.200 0.038 0.000 1.108 640 S HN 0.838 nan 8.310 nan 0.000 0.477 641 G N -0.292 108.557 108.800 0.082 0.000 2.672 641 G HA2 0.661 4.619 3.960 -0.005 0.000 0.292 641 G HA3 0.661 4.619 3.960 -0.005 0.000 0.292 641 G C -1.949 173.003 174.900 0.087 0.000 1.375 641 G CA -0.736 44.412 45.100 0.079 0.000 0.890 641 G HN 0.885 nan 8.290 nan 0.000 0.476 642 Q N -0.516 119.327 119.800 0.072 0.000 2.353 642 Q HA 0.596 4.933 4.340 -0.005 0.000 0.275 642 Q C -2.317 173.717 176.000 0.058 0.000 1.029 642 Q CA -0.810 55.038 55.803 0.076 0.000 0.848 642 Q CB 2.586 31.374 28.738 0.084 0.000 1.390 642 Q HN 0.576 nan 8.270 nan 0.000 0.401 643 L N 5.734 126.994 121.223 0.061 0.000 2.427 643 L HA 0.466 4.803 4.340 -0.005 0.000 0.264 643 L C -0.216 176.690 176.870 0.060 0.000 0.989 643 L CA -0.008 54.860 54.840 0.047 0.000 0.865 643 L CB 1.178 43.257 42.059 0.035 0.000 1.209 643 L HN 0.817 nan 8.230 nan 0.000 0.430 644 V N 3.873 123.819 119.914 0.053 0.000 0.689 644 V HA -0.393 3.724 4.120 -0.005 0.000 0.092 644 V C 1.480 177.619 176.094 0.075 0.000 0.804 644 V CA 1.803 64.138 62.300 0.058 0.000 3.103 644 V CB -1.850 30.004 31.823 0.052 0.000 0.204 644 V HN 0.881 nan 8.190 nan 0.000 0.119 645 G N -0.088 108.767 108.800 0.091 0.000 3.042 645 G HA2 0.328 4.286 3.960 -0.005 0.000 0.212 645 G HA3 0.328 4.286 3.960 -0.005 0.000 0.212 645 G C 0.285 175.255 174.900 0.116 0.000 1.166 645 G CA 0.926 46.086 45.100 0.100 0.000 0.767 645 G HN 0.757 nan 8.290 nan 0.000 0.546 646 T N 1.202 115.832 114.554 0.127 0.000 2.806 646 T HA 0.646 4.993 4.350 -0.005 0.000 0.290 646 T C -0.087 174.689 174.700 0.126 0.000 0.966 646 T CA 0.017 62.196 62.100 0.132 0.000 1.060 646 T CB 1.726 70.677 68.868 0.138 0.000 0.927 646 T HN 0.323 nan 8.240 nan 0.000 0.485 647 A N 2.952 125.871 122.820 0.165 0.000 2.539 647 A HA 0.844 5.161 4.320 -0.005 0.000 0.296 647 A C -1.685 176.016 177.584 0.194 0.000 1.073 647 A CA -0.737 51.411 52.037 0.184 0.000 0.700 647 A CB 1.529 20.668 19.000 0.232 0.000 1.296 647 A HN 0.684 nan 8.150 nan 0.000 0.405 648 L N 2.325 123.648 121.223 0.166 0.000 2.385 648 L HA 0.871 5.208 4.340 -0.005 0.000 0.273 648 L C -0.530 176.432 176.870 0.155 0.000 0.990 648 L CA -0.325 54.614 54.840 0.165 0.000 0.821 648 L CB 1.598 43.739 42.059 0.136 0.000 1.279 648 L HN 0.852 nan 8.230 nan 0.000 0.412 649 M N 4.621 124.315 119.600 0.157 0.000 2.386 649 M HA 0.645 5.122 4.480 -0.005 0.000 0.293 649 M C -1.694 174.593 176.300 -0.020 0.000 1.120 649 M CA -0.649 54.677 55.300 0.043 0.000 0.909 649 M CB 2.303 34.970 32.600 0.113 0.000 1.661 649 M HN 0.390 nan 8.290 nan 0.000 0.452 650 I N 3.141 123.588 120.570 -0.205 0.000 2.436 650 I HA 0.553 4.720 4.170 -0.005 0.000 0.289 650 I C -1.543 174.382 176.117 -0.321 0.000 1.010 650 I CA -0.464 60.751 61.300 -0.140 0.000 1.098 650 I CB 1.839 39.791 38.000 -0.079 0.000 1.266 650 I HN 0.652 nan 8.210 nan 0.000 0.434 651 F N 5.119 125.114 119.950 0.075 0.000 2.522 651 F HA 0.650 5.174 4.527 -0.005 0.000 0.324 651 F C 0.323 176.255 175.800 0.220 0.000 1.077 651 F CA -0.650 57.430 58.000 0.134 0.000 0.944 651 F CB 1.741 40.819 39.000 0.129 0.000 1.175 651 F HN 0.493 nan 8.300 nan 0.000 0.468 652 C N -0.398 119.146 119.300 0.406 0.000 3.171 652 C HA 0.674 5.131 4.460 -0.005 0.000 0.308 652 C C -0.705 174.396 174.990 0.185 0.000 1.334 652 C CA -1.692 57.523 59.018 0.328 0.000 1.473 652 C CB 1.377 29.188 27.740 0.118 0.000 1.866 652 C HN 0.855 nan 8.230 nan 0.000 0.465 653 K N 1.005 121.377 120.400 -0.046 0.000 2.414 653 K HA 0.099 4.416 4.320 -0.005 0.000 0.272 653 K C 1.157 177.655 176.600 -0.170 0.000 0.993 653 K CA 0.219 56.259 56.287 -0.412 0.000 0.964 653 K CB 0.641 32.962 32.500 -0.298 0.000 0.925 653 K HN 0.713 nan 8.250 nan 0.000 0.487 654 E N 0.760 120.852 120.200 -0.180 0.000 2.130 654 E HA -0.221 4.126 4.350 -0.005 0.000 0.196 654 E C 1.749 178.308 176.600 -0.070 0.000 0.998 654 E CA 1.792 58.139 56.400 -0.088 0.000 0.806 654 E CB -0.003 29.652 29.700 -0.074 0.000 0.738 654 E HN 0.663 nan 8.360 nan 0.000 0.459 655 S N -0.019 115.635 115.700 -0.075 0.000 2.469 655 S HA -0.120 4.347 4.470 -0.005 0.000 0.238 655 S C 2.062 176.651 174.600 -0.019 0.000 0.998 655 S CA 0.765 58.941 58.200 -0.041 0.000 0.957 655 S CB -0.338 62.843 63.200 -0.032 0.000 0.764 655 S HN 0.267 nan 8.310 nan 0.000 0.514 656 C N 0.916 120.211 119.300 -0.008 0.000 2.495 656 C HA 0.359 4.816 4.460 -0.005 0.000 0.275 656 C C 2.484 177.405 174.990 -0.115 0.000 1.392 656 C CA -0.349 58.676 59.018 0.011 0.000 1.766 656 C CB -1.549 26.283 27.740 0.153 0.000 1.933 656 C HN 0.585 nan 8.230 nan 0.000 0.519 657 L N 1.396 122.566 121.223 -0.089 0.000 2.051 657 L HA -0.166 4.171 4.340 -0.005 0.000 0.214 657 L C -0.371 176.421 176.870 -0.130 0.000 1.076 657 L CA 1.987 56.761 54.840 -0.111 0.000 0.758 657 L CB -1.731 40.284 42.059 -0.074 0.000 0.890 657 L HN 0.227 nan 8.230 nan 0.000 0.433 658 P HA -0.104 nan 4.420 nan 0.000 0.221 658 P C 1.442 178.655 177.300 -0.144 0.000 1.145 658 P CA 1.144 64.184 63.100 -0.100 0.000 0.795 658 P CB 0.129 31.787 31.700 -0.070 0.000 0.775 659 S N -1.225 114.323 115.700 -0.254 0.000 2.528 659 S HA 0.127 4.595 4.470 -0.005 0.000 0.219 659 S C 0.895 175.261 174.600 -0.389 0.000 0.985 659 S CA 0.169 58.135 58.200 -0.391 0.000 0.914 659 S CB -0.291 62.418 63.200 -0.817 0.000 0.776 659 S HN 0.105 nan 8.310 nan 0.000 0.526 660 I N 2.596 122.988 120.570 -0.297 0.000 2.315 660 I HA 0.305 4.472 4.170 -0.005 0.000 0.291 660 I C -0.063 176.022 176.117 -0.052 0.000 1.006 660 I CA -0.213 60.997 61.300 -0.151 0.000 1.265 660 I CB 0.784 38.649 38.000 -0.224 0.000 1.387 660 I HN -0.097 nan 8.210 nan 0.000 0.475 661 K N 4.593 125.018 120.400 0.042 0.000 2.509 661 K HA 0.398 4.715 4.320 -0.005 0.000 0.266 661 K C -0.390 176.259 176.600 0.082 0.000 0.987 661 K CA -0.957 55.351 56.287 0.036 0.000 0.868 661 K CB 1.552 34.061 32.500 0.015 0.000 1.421 661 K HN 0.525 nan 8.250 nan 0.000 0.444 662 N N -0.422 118.308 118.700 0.049 0.000 2.740 662 N HA -0.150 4.587 4.740 -0.005 0.000 0.248 662 N C -0.439 175.112 175.510 0.069 0.000 1.062 662 N CA 0.480 53.558 53.050 0.046 0.000 0.704 662 N CB -1.691 36.815 38.487 0.032 0.000 0.968 662 N HN 0.261 nan 8.380 nan 0.000 0.547 663 V N 0.455 120.418 119.914 0.082 0.000 2.521 663 V HA 0.100 4.217 4.120 -0.005 0.000 0.286 663 V C 0.878 177.011 176.094 0.064 0.000 1.034 663 V CA 0.442 62.806 62.300 0.106 0.000 1.045 663 V CB 0.938 32.802 31.823 0.067 0.000 0.974 663 V HN 0.176 nan 8.190 nan 0.000 0.480 664 E N 2.534 122.757 120.200 0.038 0.000 2.367 664 E HA 0.758 5.105 4.350 -0.005 0.000 0.273 664 E C -0.122 176.602 176.600 0.207 0.000 0.903 664 E CA -0.700 55.748 56.400 0.080 0.000 0.764 664 E CB 2.546 32.262 29.700 0.027 0.000 1.252 664 E HN 0.799 nan 8.360 nan 0.000 0.446 665 G N 0.177 109.167 108.800 0.317 0.000 2.619 665 G HA2 0.647 4.604 3.960 -0.005 0.000 0.296 665 G HA3 0.647 4.604 3.960 -0.005 0.000 0.296 665 G C -1.081 173.974 174.900 0.258 0.000 1.334 665 G CA -0.263 45.051 45.100 0.357 0.000 0.934 665 G HN 0.342 nan 8.290 nan 0.000 0.476 666 T N -1.758 112.850 114.554 0.090 0.000 2.693 666 T HA 0.691 5.038 4.350 -0.005 0.000 0.304 666 T C -1.312 173.315 174.700 -0.121 0.000 1.471 666 T CA 0.276 62.322 62.100 -0.091 0.000 0.993 666 T CB 1.447 70.135 68.868 -0.301 0.000 1.554 666 T HN 1.708 nan 8.240 nan 0.000 0.496 667 V N 0.175 120.014 119.914 -0.124 0.000 3.159 667 V HA 1.039 5.156 4.120 -0.005 0.000 0.308 667 V C -1.616 174.405 176.094 -0.121 0.000 1.190 667 V CA -1.018 61.220 62.300 -0.103 0.000 1.037 667 V CB 2.003 33.802 31.823 -0.040 0.000 1.060 667 V HN 1.006 nan 8.190 nan 0.000 0.437 668 K N 1.988 122.326 120.400 -0.104 0.000 2.588 668 K HA 0.466 4.783 4.320 -0.005 0.000 0.250 668 K C -0.721 175.846 176.600 -0.056 0.000 0.972 668 K CA -0.449 55.781 56.287 -0.095 0.000 0.821 668 K CB 1.737 34.155 32.500 -0.137 0.000 1.249 668 K HN 1.088 nan 8.250 nan 0.000 0.442 669 K N 1.727 122.104 120.400 -0.038 0.000 2.126 669 K HA 0.387 4.704 4.320 -0.005 0.000 0.257 669 K C -0.255 176.330 176.600 -0.025 0.000 1.007 669 K CA -0.498 55.778 56.287 -0.019 0.000 0.928 669 K CB 0.767 33.262 32.500 -0.009 0.000 1.013 669 K HN 0.656 nan 8.250 nan 0.000 0.473 670 T N -1.000 113.547 114.554 -0.012 0.000 2.899 670 T HA 0.439 4.786 4.350 -0.005 0.000 0.284 670 T C 0.739 175.445 174.700 0.011 0.000 1.004 670 T CA -0.359 61.731 62.100 -0.016 0.000 1.043 670 T CB 1.538 70.407 68.868 0.001 0.000 1.013 670 T HN 0.701 nan 8.240 nan 0.000 0.518 671 G N 1.823 110.650 108.800 0.045 0.000 2.583 671 G HA2 0.473 4.430 3.960 -0.005 0.000 0.214 671 G HA3 0.473 4.430 3.960 -0.005 0.000 0.214 671 G C 0.325 175.314 174.900 0.149 0.000 2.072 671 G CA -0.213 44.945 45.100 0.097 0.000 0.745 671 G HN 0.916 nan 8.290 nan 0.000 0.762 678 N N 0.342 119.033 118.700 -0.015 0.000 2.204 678 N HA 0.123 4.860 4.740 -0.005 0.000 0.219 678 N C 0.096 175.586 175.510 -0.034 0.000 1.151 678 N CA -0.031 53.012 53.050 -0.011 0.000 0.867 678 N CB 1.033 39.521 38.487 0.001 0.000 1.043 678 N HN 0.309 nan 8.380 nan 0.000 0.516 679 K N 0.718 121.086 120.400 -0.053 0.000 2.095 679 K HA 0.755 5.073 4.320 -0.005 0.000 0.252 679 K C 0.856 177.463 176.600 0.012 0.000 0.977 679 K CA -0.501 55.752 56.287 -0.056 0.000 0.900 679 K CB 1.867 34.312 32.500 -0.092 0.000 1.060 679 K HN 0.169 nan 8.250 nan 0.000 0.449 680 G N -0.858 107.979 108.800 0.061 0.000 2.351 680 G HA2 0.434 4.391 3.960 -0.005 0.000 0.279 680 G HA3 0.434 4.391 3.960 -0.005 0.000 0.279 680 G C -1.916 173.039 174.900 0.092 0.000 1.297 680 G CA -0.187 44.948 45.100 0.057 0.000 0.886 680 G HN 0.661 nan 8.290 nan 0.000 0.493 681 A N -1.329 121.510 122.820 0.031 0.000 2.454 681 A HA 0.891 5.208 4.320 -0.005 0.000 0.302 681 A C -1.092 176.461 177.584 -0.052 0.000 1.079 681 A CA -0.559 51.477 52.037 -0.003 0.000 0.731 681 A CB 2.132 21.082 19.000 -0.083 0.000 1.299 681 A HN 1.724 nan 8.150 nan 0.000 0.413 682 V N 0.641 120.521 119.914 -0.057 0.000 2.588 682 V HA 0.797 4.914 4.120 -0.005 0.000 0.304 682 V C 0.127 176.189 176.094 -0.053 0.000 1.042 682 V CA -0.101 62.176 62.300 -0.038 0.000 0.877 682 V CB 1.487 33.323 31.823 0.021 0.000 0.996 682 V HN 1.492 nan 8.190 nan 0.000 0.425 683 A N 5.621 128.424 122.820 -0.028 0.000 2.414 683 A HA 0.963 5.280 4.320 -0.005 0.000 0.306 683 A C -1.186 176.582 177.584 0.307 0.000 1.054 683 A CA -0.500 51.579 52.037 0.070 0.000 0.724 683 A CB 1.372 20.317 19.000 -0.092 0.000 1.267 683 A HN 0.740 nan 8.150 nan 0.000 0.418 684 I N 1.793 122.573 120.570 0.351 0.000 2.533 684 I HA 0.592 4.759 4.170 -0.005 0.000 0.290 684 I C -0.213 176.047 176.117 0.238 0.000 1.056 684 I CA -0.768 60.739 61.300 0.344 0.000 1.057 684 I CB 2.450 40.625 38.000 0.292 0.000 1.240 684 I HN 0.922 nan 8.210 nan 0.000 0.423 685 R N 5.332 125.796 120.500 -0.060 0.000 2.888 685 R HA 0.919 5.256 4.340 -0.005 0.000 0.266 685 R C -1.366 174.946 176.300 0.019 0.000 1.020 685 R CA -0.789 55.133 56.100 -0.297 0.000 0.963 685 R CB 1.336 31.095 30.300 -0.902 0.000 1.197 685 R HN 0.509 nan 8.270 nan 0.000 0.481 686 F N -2.574 117.356 119.950 -0.034 0.000 2.770 686 F HA 0.522 5.046 4.527 -0.004 0.000 0.313 686 F C -1.823 174.029 175.800 0.086 0.000 1.154 686 F CA -1.296 56.721 58.000 0.029 0.000 0.923 686 F CB 1.260 40.304 39.000 0.074 0.000 1.301 686 F HN 0.397 nan 8.300 nan 0.000 0.449 687 D N 0.864 121.434 120.400 0.282 0.000 2.185 687 D HA 0.206 4.843 4.640 -0.005 0.000 0.247 687 D C -1.764 174.763 176.300 0.377 0.000 1.027 687 D CA -0.076 54.043 54.000 0.199 0.000 0.861 687 D CB 2.412 43.275 40.800 0.104 0.000 1.202 687 D HN 0.733 nan 8.370 nan 0.000 0.453 688 Y N 2.987 123.428 120.300 0.236 0.000 2.402 688 Y HA 0.085 4.632 4.550 -0.005 0.000 0.332 688 Y C 0.750 176.729 175.900 0.131 0.000 0.960 688 Y CA -0.318 57.937 58.100 0.258 0.000 1.228 688 Y CB 0.284 38.946 38.460 0.336 0.000 1.120 688 Y HN 0.349 nan 8.280 nan 0.000 0.491 689 E N 2.244 122.509 120.200 0.108 0.000 3.229 689 E HA -0.372 3.975 4.350 -0.005 0.000 0.354 689 E C -0.301 176.354 176.600 0.091 0.000 1.487 689 E CA 1.980 58.437 56.400 0.094 0.000 1.617 689 E CB -0.561 29.236 29.700 0.162 0.000 1.768 689 E HN 0.923 nan 8.360 nan 0.000 0.497 690 D N 0.484 120.927 120.400 0.072 0.000 2.427 690 D HA 0.206 4.843 4.640 -0.005 0.000 0.224 690 D C -0.625 175.685 176.300 0.017 0.000 1.157 690 D CA 0.277 54.296 54.000 0.032 0.000 0.828 690 D CB 0.380 41.186 40.800 0.010 0.000 0.974 690 D HN -0.016 nan 8.370 nan 0.000 0.498 691 T N 0.261 114.850 114.554 0.058 0.000 2.797 691 T HA 0.569 4.916 4.350 -0.005 0.000 0.279 691 T C 0.407 175.107 174.700 -0.001 0.000 0.991 691 T CA -0.814 61.284 62.100 -0.003 0.000 0.979 691 T CB 1.684 70.579 68.868 0.045 0.000 0.943 691 T HN 0.090 nan 8.240 nan 0.000 0.444 692 G N 2.560 111.309 108.800 -0.085 0.000 2.322 692 G HA2 0.608 4.565 3.960 -0.005 0.000 0.309 692 G HA3 0.608 4.565 3.960 -0.005 0.000 0.309 692 G C -1.052 173.805 174.900 -0.072 0.000 1.121 692 G CA -0.448 44.627 45.100 -0.042 0.000 0.886 692 G HN 0.532 nan 8.290 nan 0.000 0.447 693 L N 1.525 122.596 121.223 -0.252 0.000 2.362 693 L HA 0.611 4.948 4.340 -0.005 0.000 0.271 693 L C -0.228 176.184 176.870 -0.763 0.000 1.002 693 L CA -0.761 53.791 54.840 -0.480 0.000 0.818 693 L CB 2.287 44.011 42.059 -0.558 0.000 1.298 693 L HN 0.556 nan 8.230 nan 0.000 0.420 694 C N 3.048 121.821 119.300 -0.878 0.000 2.431 694 C HA 0.740 5.197 4.460 -0.005 0.000 0.321 694 C C -1.027 173.545 174.990 -0.696 0.000 1.202 694 C CA -0.739 57.789 59.018 -0.817 0.000 1.398 694 C CB -0.025 27.081 27.740 -1.057 0.000 2.047 694 C HN 0.603 nan 8.230 nan 0.000 0.465 695 F N 5.917 125.852 119.950 -0.025 0.000 2.482 695 F HA 0.754 5.278 4.527 -0.004 0.000 0.331 695 F C 0.151 176.003 175.800 0.086 0.000 1.115 695 F CA -0.632 57.452 58.000 0.140 0.000 0.955 695 F CB 1.413 40.566 39.000 0.255 0.000 1.136 695 F HN 0.338 nan 8.300 nan 0.000 0.452 696 I N 1.930 122.617 120.570 0.195 0.000 2.499 696 I HA 0.376 4.543 4.170 -0.005 0.000 0.288 696 I C -0.249 175.722 176.117 -0.244 0.000 1.048 696 I CA -0.398 60.817 61.300 -0.141 0.000 1.062 696 I CB 2.296 39.886 38.000 -0.683 0.000 1.238 696 I HN 0.481 nan 8.210 nan 0.000 0.426 697 T N 3.644 117.988 114.554 -0.350 0.000 2.888 697 T HA 0.791 5.138 4.350 -0.005 0.000 0.284 697 T C -0.547 174.109 174.700 -0.073 0.000 1.017 697 T CA -0.218 61.539 62.100 -0.573 0.000 1.022 697 T CB 1.076 69.492 68.868 -0.753 0.000 1.013 697 T HN 0.628 nan 8.240 nan 0.000 0.465 698 S N 1.572 117.373 115.700 0.168 0.000 2.638 698 S HA 0.545 5.012 4.470 -0.005 0.000 0.274 698 S C -1.857 172.970 174.600 0.379 0.000 1.157 698 S CA -0.705 57.701 58.200 0.344 0.000 0.826 698 S CB 1.486 65.070 63.200 0.641 0.000 1.139 698 S HN 0.795 nan 8.310 nan 0.000 0.474 699 H N 1.450 120.653 119.070 0.222 0.000 3.013 699 H HA 0.588 5.141 4.556 -0.005 0.000 0.326 699 H C -1.288 174.144 175.328 0.173 0.000 0.973 699 H CA -0.590 55.568 56.048 0.183 0.000 1.369 699 H CB 0.002 29.828 29.762 0.107 0.000 1.598 699 H HN 0.462 nan 8.280 nan 0.000 0.518 700 L N 2.166 123.618 121.223 0.382 0.000 2.440 700 L HA 0.654 4.991 4.340 -0.005 0.000 0.262 700 L C 0.797 177.692 176.870 0.042 0.000 1.072 700 L CA -1.483 53.456 54.840 0.165 0.000 0.798 700 L CB 0.607 42.758 42.059 0.153 0.000 1.307 700 L HN 0.616 nan 8.230 nan 0.000 0.475 701 A N 0.646 123.459 122.820 -0.012 0.000 2.567 701 A HA 0.400 4.717 4.320 -0.005 0.000 0.240 701 A C 0.261 177.825 177.584 -0.033 0.000 1.053 701 A CA 0.204 52.218 52.037 -0.038 0.000 0.755 701 A CB -0.188 18.794 19.000 -0.030 0.000 0.978 701 A HN 0.742 nan 8.150 nan 0.000 0.507 702 A N 1.758 124.566 122.820 -0.019 0.000 2.271 702 A HA 0.849 5.166 4.320 -0.005 0.000 0.288 702 A C 0.697 178.300 177.584 0.031 0.000 1.094 702 A CA 0.223 52.273 52.037 0.021 0.000 0.828 702 A CB 0.605 19.634 19.000 0.048 0.000 1.091 702 A HN 2.776 nan 8.150 nan 0.000 0.493 703 G N -1.585 107.257 108.800 0.070 0.000 2.326 703 G HA2 0.206 4.163 3.960 -0.005 0.000 0.478 703 G HA3 0.206 4.163 3.960 -0.005 0.000 0.478 703 G C -0.219 174.775 174.900 0.155 0.000 1.551 703 G CA 0.125 45.286 45.100 0.102 0.000 0.946 703 G HN 1.254 nan 8.290 nan 0.000 0.671 704 Y N 1.302 121.640 120.300 0.064 0.000 2.133 704 Y HA -0.013 4.534 4.550 -0.005 0.000 0.287 704 Y C 3.011 178.967 175.900 0.094 0.000 1.134 704 Y CA 3.342 61.492 58.100 0.085 0.000 1.133 704 Y CB -0.029 38.481 38.460 0.083 0.000 0.987 704 Y HN 0.858 nan 8.280 nan 0.000 0.502 705 T N -1.535 113.008 114.554 -0.019 0.000 3.060 705 T HA 0.001 4.348 4.350 -0.005 0.000 0.249 705 T C 0.643 175.262 174.700 -0.136 0.000 1.079 705 T CA 0.170 62.194 62.100 -0.127 0.000 1.013 705 T CB -0.770 68.077 68.868 -0.036 0.000 0.975 705 T HN 0.453 nan 8.240 nan 0.000 0.518 706 N N 1.976 120.616 118.700 -0.100 0.000 3.243 706 N HA 0.006 4.743 4.740 -0.005 0.000 0.310 706 N C 0.751 176.160 175.510 -0.169 0.000 1.313 706 N CA -0.615 52.333 53.050 -0.170 0.000 1.204 706 N CB -0.577 37.851 38.487 -0.098 0.000 1.483 706 N HN 0.684 nan 8.380 nan 0.000 0.553 707 Y N -1.000 119.263 120.300 -0.060 0.000 2.439 707 Y HA 0.130 4.677 4.550 -0.005 0.000 0.292 707 Y C 1.066 176.975 175.900 0.014 0.000 1.130 707 Y CA 0.189 58.266 58.100 -0.039 0.000 1.254 707 Y CB -0.306 38.215 38.460 0.102 0.000 1.000 707 Y HN -0.004 nan 8.280 nan 0.000 0.554 708 D N 1.086 121.266 120.400 -0.367 0.000 2.144 708 D HA -0.189 4.448 4.640 -0.005 0.000 0.199 708 D C 1.918 178.211 176.300 -0.012 0.000 0.984 708 D CA 1.586 55.514 54.000 -0.121 0.000 0.834 708 D CB -0.185 40.489 40.800 -0.209 0.000 0.955 708 D HN 0.700 nan 8.370 nan 0.000 0.465 709 E N 0.698 120.863 120.200 -0.059 0.000 2.106 709 E HA -0.123 4.224 4.350 -0.005 0.000 0.192 709 E C 2.035 178.666 176.600 0.051 0.000 0.984 709 E CA 0.494 56.898 56.400 0.007 0.000 0.806 709 E CB 0.221 29.902 29.700 -0.033 0.000 0.750 709 E HN 0.140 nan 8.360 nan 0.000 0.458 710 R N 0.474 120.950 120.500 -0.039 0.000 2.096 710 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 710 R C 1.896 178.244 176.300 0.079 0.000 1.127 710 R CA 1.525 57.567 56.100 -0.098 0.000 0.968 710 R CB -0.150 29.800 30.300 -0.584 0.000 0.861 710 R HN 0.206 nan 8.270 nan 0.000 0.440 711 D N -0.566 119.941 120.400 0.179 0.000 2.144 711 D HA -0.176 4.461 4.640 -0.005 0.000 0.199 711 D C 1.751 178.148 176.300 0.161 0.000 0.984 711 D CA 1.074 55.194 54.000 0.200 0.000 0.834 711 D CB -0.388 40.531 40.800 0.197 0.000 0.955 711 D HN 0.382 nan 8.370 nan 0.000 0.465 712 H N 0.787 119.887 119.070 0.050 0.000 2.387 712 H HA -0.109 4.444 4.556 -0.005 0.000 0.299 712 H C 0.906 176.240 175.328 0.010 0.000 1.090 712 H CA 1.301 57.364 56.048 0.024 0.000 1.332 712 H CB 0.375 30.137 29.762 -0.000 0.000 1.386 712 H HN -0.018 nan 8.280 nan 0.000 0.516 713 D N 0.115 120.468 120.400 -0.080 0.000 2.144 713 D HA -0.163 4.474 4.640 -0.005 0.000 0.199 713 D C 2.006 178.219 176.300 -0.146 0.000 0.984 713 D CA 0.965 54.881 54.000 -0.139 0.000 0.834 713 D CB -0.723 40.069 40.800 -0.014 0.000 0.955 713 D HN 0.480 nan 8.370 nan 0.000 0.465 714 Y N 2.023 122.199 120.300 -0.206 0.000 2.128 714 Y HA -0.215 4.332 4.550 -0.005 0.000 0.284 714 Y C 2.216 178.007 175.900 -0.181 0.000 1.154 714 Y CA 1.767 59.655 58.100 -0.353 0.000 1.149 714 Y CB -0.100 37.948 38.460 -0.687 0.000 0.976 714 Y HN -0.169 nan 8.280 nan 0.000 0.505 715 R N -0.723 119.597 120.500 -0.300 0.000 2.096 715 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 715 R C 2.185 178.319 176.300 -0.276 0.000 1.127 715 R CA 1.809 57.747 56.100 -0.269 0.000 0.968 715 R CB -0.707 29.571 30.300 -0.036 0.000 0.861 715 R HN 0.329 nan 8.270 nan 0.000 0.440 716 T N 1.393 115.755 114.554 -0.320 0.000 2.746 716 T HA -0.089 4.258 4.350 -0.005 0.000 0.267 716 T C 1.913 176.498 174.700 -0.193 0.000 1.039 716 T CA 1.219 63.155 62.100 -0.273 0.000 1.142 716 T CB -0.097 68.543 68.868 -0.379 0.000 0.866 716 T HN 0.152 nan 8.240 nan 0.000 0.444 717 I N 1.065 121.523 120.570 -0.186 0.000 2.286 717 I HA -0.059 4.108 4.170 -0.005 0.000 0.245 717 I C 2.880 178.886 176.117 -0.185 0.000 1.104 717 I CA 0.862 62.075 61.300 -0.145 0.000 1.397 717 I CB -0.412 37.585 38.000 -0.004 0.000 1.072 717 I HN 0.163 nan 8.210 nan 0.000 0.417 718 A N 0.140 122.850 122.820 -0.182 0.000 1.933 718 A HA -0.164 4.154 4.320 -0.005 0.000 0.218 718 A C 2.442 180.051 177.584 0.042 0.000 1.175 718 A CA 2.149 54.152 52.037 -0.056 0.000 0.628 718 A CB -0.553 18.406 19.000 -0.068 0.000 0.814 718 A HN 0.396 nan 8.150 nan 0.000 0.444 719 S N -0.853 114.830 115.700 -0.028 0.000 2.425 719 S HA 0.086 4.553 4.470 -0.005 0.000 0.225 719 S C 1.907 176.484 174.600 -0.040 0.000 1.024 719 S CA 0.705 58.908 58.200 0.006 0.000 0.951 719 S CB -0.153 63.038 63.200 -0.015 0.000 0.796 719 S HN 0.715 nan 8.310 nan 0.000 0.498 720 G N 0.875 109.620 108.800 -0.092 0.000 2.603 720 G HA2 0.155 4.112 3.960 -0.005 0.000 0.214 720 G HA3 0.155 4.112 3.960 -0.005 0.000 0.214 720 G C 0.285 175.094 174.900 -0.152 0.000 1.140 720 G CA -0.087 44.950 45.100 -0.105 0.000 0.800 720 G HN 0.273 nan 8.290 nan 0.000 0.533 721 L N 1.925 123.016 121.223 -0.220 0.000 2.418 721 L HA 0.432 4.769 4.340 -0.005 0.000 0.274 721 L C -0.141 176.520 176.870 -0.348 0.000 1.135 721 L CA -0.019 54.614 54.840 -0.344 0.000 0.870 721 L CB 0.495 42.275 42.059 -0.464 0.000 1.154 721 L HN 0.022 nan 8.230 nan 0.000 0.462 722 R N 4.285 124.565 120.500 -0.366 0.000 2.564 722 R HA 0.380 4.717 4.340 -0.005 0.000 0.284 722 R C -0.590 175.555 176.300 -0.257 0.000 1.031 722 R CA -0.499 55.461 56.100 -0.233 0.000 0.904 722 R CB 1.539 31.785 30.300 -0.089 0.000 1.199 722 R HN 0.354 nan 8.270 nan 0.000 0.443 723 F N 1.373 121.324 119.950 0.002 0.000 2.364 723 F HA 0.460 4.984 4.527 -0.005 0.000 0.242 723 F C 1.506 177.316 175.800 0.017 0.000 0.885 723 F CA -0.588 57.421 58.000 0.014 0.000 1.095 723 F CB 0.135 39.156 39.000 0.036 0.000 2.077 723 F HN 0.049 nan 8.300 nan 0.000 0.628 724 R N 0.653 121.309 120.500 0.259 0.000 2.643 724 R HA 0.207 4.544 4.340 -0.005 0.000 0.270 724 R C -0.105 176.256 176.300 0.102 0.000 1.061 724 R CA -0.153 56.026 56.100 0.132 0.000 1.107 724 R CB 0.050 30.408 30.300 0.097 0.000 0.999 724 R HN 0.484 nan 8.270 nan 0.000 0.460 725 R N 0.869 121.408 120.500 0.066 0.000 3.516 725 R HA -0.228 4.109 4.340 -0.005 0.000 0.271 725 R C 0.762 177.093 176.300 0.053 0.000 1.098 725 R CA 0.431 56.559 56.100 0.048 0.000 0.732 725 R CB -2.300 28.022 30.300 0.037 0.000 1.152 725 R HN 1.202 nan 8.270 nan 0.000 0.455 726 G N 0.381 109.217 108.800 0.059 0.000 2.166 726 G HA2 -0.443 3.514 3.960 -0.005 0.000 0.260 726 G HA3 -0.443 3.514 3.960 -0.005 0.000 0.260 726 G C 0.231 175.182 174.900 0.085 0.000 0.986 726 G CA 0.524 45.657 45.100 0.056 0.000 0.683 726 G HN 0.569 nan 8.290 nan 0.000 0.527 727 R N 0.917 121.496 120.500 0.131 0.000 2.522 727 R HA 0.366 4.703 4.340 -0.005 0.000 0.284 727 R C 1.089 177.545 176.300 0.260 0.000 1.032 727 R CA 0.721 56.924 56.100 0.172 0.000 1.049 727 R CB 0.224 30.639 30.300 0.192 0.000 0.956 727 R HN 0.560 nan 8.270 nan 0.000 0.422 728 S N 3.793 119.618 115.700 0.209 0.000 2.730 728 S HA 0.171 4.638 4.470 -0.005 0.000 0.284 728 S C 1.598 176.366 174.600 0.280 0.000 1.153 728 S CA -0.641 57.678 58.200 0.197 0.000 0.995 728 S CB 0.846 64.174 63.200 0.213 0.000 1.058 728 S HN 0.712 nan 8.310 nan 0.000 0.552 729 I N -2.458 118.141 120.570 0.048 0.000 2.676 729 I HA 0.111 4.278 4.170 -0.005 0.000 0.259 729 I C 1.393 177.514 176.117 0.006 0.000 1.194 729 I CA 1.016 62.308 61.300 -0.013 0.000 1.473 729 I CB -0.572 37.163 38.000 -0.442 0.000 1.096 729 I HN 0.519 nan 8.210 nan 0.000 0.443 730 F N 1.864 121.967 119.950 0.256 0.000 2.615 730 F HA 0.100 4.625 4.527 -0.004 0.000 0.297 730 F C 1.126 176.974 175.800 0.081 0.000 1.124 730 F CA 0.446 58.556 58.000 0.183 0.000 1.451 730 F CB -0.728 38.352 39.000 0.135 0.000 1.103 730 F HN 0.085 nan 8.300 nan 0.000 0.569 731 N N 0.055 118.829 118.700 0.124 0.000 3.115 731 N HA 0.062 4.799 4.740 -0.005 0.000 0.305 731 N C -1.023 174.130 175.510 -0.595 0.000 1.305 731 N CA 0.044 52.997 53.050 -0.162 0.000 1.154 731 N CB -0.338 38.040 38.487 -0.181 0.000 1.454 731 N HN 0.298 nan 8.380 nan 0.000 0.551 732 H N -1.603 117.435 119.070 -0.053 0.000 2.961 732 H HA 0.188 4.741 4.556 -0.005 0.000 0.371 732 H C 0.096 175.318 175.328 -0.177 0.000 1.190 732 H CA -0.861 55.106 56.048 -0.134 0.000 1.138 732 H CB 1.381 31.045 29.762 -0.164 0.000 1.816 732 H HN -0.021 nan 8.280 nan 0.000 0.551 733 D N 0.849 121.131 120.400 -0.196 0.000 2.117 733 D HA -0.118 4.519 4.640 -0.005 0.000 0.197 733 D C -0.219 175.812 176.300 -0.449 0.000 0.987 733 D CA 1.709 55.445 54.000 -0.439 0.000 0.829 733 D CB 0.357 40.704 40.800 -0.755 0.000 0.961 733 D HN 0.408 nan 8.370 nan 0.000 0.460 734 Y N -0.417 119.836 120.300 -0.078 0.000 2.391 734 Y HA 0.468 5.015 4.550 -0.004 0.000 0.341 734 Y C -0.333 175.420 175.900 -0.245 0.000 0.965 734 Y CA -1.130 56.878 58.100 -0.153 0.000 1.067 734 Y CB 2.409 40.746 38.460 -0.204 0.000 1.199 734 Y HN -0.401 nan 8.280 nan 0.000 0.450 735 V N 3.979 123.876 119.914 -0.029 0.000 2.638 735 V HA 0.519 4.636 4.120 -0.005 0.000 0.306 735 V C -0.921 175.221 176.094 0.080 0.000 1.052 735 V CA -0.855 61.401 62.300 -0.073 0.000 0.885 735 V CB 2.051 33.934 31.823 0.100 0.000 0.999 735 V HN 0.529 nan 8.190 nan 0.000 0.424 736 V N 3.943 123.873 119.914 0.027 0.000 2.483 736 V HA 0.518 4.635 4.120 -0.005 0.000 0.297 736 V C -1.225 175.249 176.094 0.634 0.000 1.027 736 V CA -0.488 62.016 62.300 0.340 0.000 0.855 736 V CB 2.055 34.033 31.823 0.260 0.000 0.995 736 V HN 0.873 nan 8.190 nan 0.000 0.424 737 W N 8.591 130.213 121.300 0.536 0.000 2.600 737 W HA 0.782 5.438 4.660 -0.006 0.000 0.325 737 W C -1.420 175.450 176.519 0.585 0.000 1.034 737 W CA -1.883 55.744 57.345 0.471 0.000 1.226 737 W CB 1.793 31.432 29.460 0.298 0.000 1.379 737 W HN 0.555 nan 8.180 nan 0.000 0.466 738 F N 2.879 123.303 119.950 0.789 0.000 2.779 738 F HA 0.905 5.428 4.527 -0.005 0.000 0.316 738 F C 0.025 175.880 175.800 0.092 0.000 1.164 738 F CA -0.497 57.635 58.000 0.219 0.000 0.924 738 F CB 1.098 40.200 39.000 0.171 0.000 1.348 738 F HN 0.808 nan 8.300 nan 0.000 0.467 739 G N 0.598 109.288 108.800 -0.184 0.000 2.260 739 G HA2 0.175 4.132 3.960 -0.005 0.000 0.250 739 G HA3 0.175 4.132 3.960 -0.005 0.000 0.250 739 G C -2.149 172.640 174.900 -0.185 0.000 1.340 739 G CA -0.382 44.665 45.100 -0.088 0.000 1.056 739 G HN 0.973 nan 8.290 nan 0.000 0.471 740 D N 0.669 121.068 120.400 -0.002 0.000 2.500 740 D HA 0.497 5.135 4.640 -0.005 0.000 0.219 740 D C 0.843 177.358 176.300 0.358 0.000 1.137 740 D CA -0.693 53.347 54.000 0.066 0.000 0.946 740 D CB -0.185 40.511 40.800 -0.173 0.000 1.022 740 D HN 0.139 nan 8.370 nan 0.000 0.518 741 F N 2.004 122.099 119.950 0.242 0.000 2.661 741 F HA 0.054 4.579 4.527 -0.005 0.000 0.298 741 F C 1.824 177.725 175.800 0.169 0.000 1.137 741 F CA -0.138 58.029 58.000 0.279 0.000 1.454 741 F CB -0.615 38.622 39.000 0.394 0.000 1.103 741 F HN 0.416 nan 8.300 nan 0.000 0.577 742 N N -1.436 117.465 118.700 0.335 0.000 2.909 742 N HA -0.268 4.469 4.740 -0.005 0.000 0.242 742 N C -0.431 175.133 175.510 0.090 0.000 0.975 742 N CA 0.481 53.618 53.050 0.145 0.000 0.921 742 N CB -1.655 36.881 38.487 0.081 0.000 1.112 742 N HN 0.263 nan 8.380 nan 0.000 0.581 743 Y N 0.970 121.396 120.300 0.210 0.000 2.480 743 Y HA 0.236 4.783 4.550 -0.005 0.000 0.338 743 Y C 1.603 177.593 175.900 0.149 0.000 1.220 743 Y CA 0.350 58.548 58.100 0.164 0.000 1.430 743 Y CB 0.619 39.171 38.460 0.153 0.000 1.311 743 Y HN -0.148 nan 8.280 nan 0.000 0.575 744 R N 2.084 122.742 120.500 0.263 0.000 2.923 744 R HA 0.544 4.881 4.340 -0.005 0.000 0.252 744 R C -1.083 175.309 176.300 0.154 0.000 1.130 744 R CA -1.242 54.975 56.100 0.195 0.000 1.043 744 R CB 1.200 31.595 30.300 0.159 0.000 1.205 744 R HN 0.654 nan 8.270 nan 0.000 0.495 745 I N 1.096 121.755 120.570 0.148 0.000 2.315 745 I HA 0.113 4.280 4.170 -0.005 0.000 0.291 745 I C 0.287 176.476 176.117 0.120 0.000 1.006 745 I CA -0.069 61.303 61.300 0.120 0.000 1.265 745 I CB 1.449 39.475 38.000 0.043 0.000 1.387 745 I HN 0.390 nan 8.210 nan 0.000 0.475 746 S N 7.616 123.373 115.700 0.095 0.000 3.456 746 S HA 0.380 4.848 4.470 -0.005 0.000 0.229 746 S C -0.014 174.644 174.600 0.097 0.000 1.416 746 S CA -0.220 58.022 58.200 0.070 0.000 1.197 746 S CB -0.765 62.467 63.200 0.053 0.000 1.201 746 S HN 0.359 nan 8.310 nan 0.000 0.479 747 L N 0.453 121.729 121.223 0.088 0.000 2.277 747 L HA 0.574 4.911 4.340 -0.005 0.000 0.254 747 L C 0.600 177.507 176.870 0.062 0.000 1.044 747 L CA -1.095 53.725 54.840 -0.032 0.000 0.842 747 L CB 1.752 43.678 42.059 -0.221 0.000 1.422 747 L HN 0.185 nan 8.230 nan 0.000 0.422 748 T N -3.620 110.934 114.554 -0.001 0.000 2.874 748 T HA 0.145 4.492 4.350 -0.005 0.000 0.281 748 T C 0.852 175.520 174.700 -0.053 0.000 0.994 748 T CA -0.169 61.922 62.100 -0.016 0.000 1.015 748 T CB 0.793 69.665 68.868 0.007 0.000 1.028 748 T HN 0.540 nan 8.240 nan 0.000 0.523 749 Y N 1.846 122.001 120.300 -0.240 0.000 2.114 749 Y HA -0.231 4.316 4.550 -0.005 0.000 0.282 749 Y C 2.526 178.267 175.900 -0.266 0.000 1.165 749 Y CA 2.302 60.185 58.100 -0.361 0.000 1.148 749 Y CB -0.124 37.907 38.460 -0.714 0.000 0.972 749 Y HN 0.766 nan 8.280 nan 0.000 0.504 750 E N 0.158 120.416 120.200 0.097 0.000 2.268 750 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 750 E C 1.689 178.265 176.600 -0.039 0.000 0.995 750 E CA 1.422 57.861 56.400 0.064 0.000 0.836 750 E CB -0.499 29.262 29.700 0.102 0.000 0.763 750 E HN 0.688 nan 8.360 nan 0.000 0.491 751 E N 0.712 120.876 120.200 -0.061 0.000 2.076 751 E HA -0.042 4.305 4.350 -0.005 0.000 0.190 751 E C 2.214 178.745 176.600 -0.114 0.000 0.979 751 E CA 0.821 57.179 56.400 -0.070 0.000 0.807 751 E CB 0.184 29.849 29.700 -0.058 0.000 0.761 751 E HN 0.026 nan 8.360 nan 0.000 0.454 752 V N 0.778 120.576 119.914 -0.194 0.000 2.323 752 V HA -0.195 3.922 4.120 -0.005 0.000 0.244 752 V C 2.302 178.175 176.094 -0.368 0.000 1.041 752 V CA 1.064 63.199 62.300 -0.274 0.000 1.025 752 V CB -0.223 31.386 31.823 -0.357 0.000 0.656 752 V HN 0.119 nan 8.190 nan 0.000 0.451 753 V N 1.178 120.800 119.914 -0.487 0.000 2.282 753 V HA -0.176 3.941 4.120 -0.005 0.000 0.249 753 V C 0.219 176.169 176.094 -0.240 0.000 1.057 753 V CA 2.775 64.788 62.300 -0.478 0.000 1.032 753 V CB -1.880 29.607 31.823 -0.560 0.000 0.645 753 V HN 0.538 nan 8.190 nan 0.000 0.447 754 P HA -0.076 nan 4.420 nan 0.000 0.219 754 P C 1.774 179.029 177.300 -0.076 0.000 1.150 754 P CA 1.320 64.369 63.100 -0.086 0.000 0.814 754 P CB -0.242 31.422 31.700 -0.061 0.000 0.787 755 C N -0.107 119.140 119.300 -0.089 0.000 2.425 755 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 755 C C 2.814 177.781 174.990 -0.039 0.000 1.280 755 C CA 0.732 59.725 59.018 -0.042 0.000 1.744 755 C CB -1.790 25.963 27.740 0.021 0.000 1.989 755 C HN 0.262 nan 8.230 nan 0.000 0.491 756 I N 1.597 122.101 120.570 -0.109 0.000 2.252 756 I HA -0.027 4.140 4.170 -0.005 0.000 0.245 756 I C 2.449 178.567 176.117 0.001 0.000 1.102 756 I CA 2.108 63.359 61.300 -0.082 0.000 1.385 756 I CB -1.217 36.666 38.000 -0.195 0.000 1.064 756 I HN 0.080 nan 8.210 nan 0.000 0.414 757 A N 0.296 123.112 122.820 -0.007 0.000 2.019 757 A HA -0.172 4.145 4.320 -0.005 0.000 0.219 757 A C 2.233 179.833 177.584 0.026 0.000 1.164 757 A CA 1.689 53.745 52.037 0.030 0.000 0.644 757 A CB -0.773 18.240 19.000 0.021 0.000 0.805 757 A HN 0.700 nan 8.150 nan 0.000 0.449 758 Q N -1.548 118.258 119.800 0.010 0.000 2.320 758 Q HA 0.299 4.636 4.340 -0.005 0.000 0.201 758 Q C 0.983 176.999 176.000 0.026 0.000 0.910 758 Q CA 0.266 56.077 55.803 0.012 0.000 0.946 758 Q CB 0.198 28.933 28.738 -0.007 0.000 1.062 758 Q HN 0.821 nan 8.270 nan 0.000 0.503 759 G N 1.719 110.544 108.800 0.042 0.000 2.153 759 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.252 759 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.252 759 G C 0.168 175.112 174.900 0.072 0.000 0.994 759 G CA -0.017 45.118 45.100 0.059 0.000 0.698 759 G HN 0.090 nan 8.290 nan 0.000 0.521 760 K N 0.788 121.234 120.400 0.077 0.000 3.006 760 K HA 0.394 4.711 4.320 -0.005 0.000 0.262 760 K C 1.932 178.652 176.600 0.200 0.000 1.289 760 K CA -0.324 56.034 56.287 0.118 0.000 1.245 760 K CB -0.328 32.225 32.500 0.088 0.000 1.614 760 K HN 0.481 nan 8.250 nan 0.000 0.322 761 L N -0.572 120.766 121.223 0.191 0.000 2.093 761 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 761 L C 1.981 179.027 176.870 0.293 0.000 1.085 761 L CA 0.864 55.882 54.840 0.297 0.000 0.755 761 L CB -0.430 41.775 42.059 0.243 0.000 0.904 761 L HN 0.244 nan 8.230 nan 0.000 0.435 762 S N -0.663 115.142 115.700 0.175 0.000 2.370 762 S HA -0.252 4.215 4.470 -0.005 0.000 0.226 762 S C 1.906 176.659 174.600 0.254 0.000 1.033 762 S CA 1.529 59.823 58.200 0.156 0.000 1.011 762 S CB -0.426 62.836 63.200 0.102 0.000 0.852 762 S HN 0.439 nan 8.310 nan 0.000 0.457 763 Y N 2.107 122.505 120.300 0.163 0.000 2.181 763 Y HA -0.066 4.482 4.550 -0.005 0.000 0.288 763 Y C 1.849 177.925 175.900 0.292 0.000 1.146 763 Y CA 1.290 59.505 58.100 0.191 0.000 1.164 763 Y CB -0.445 38.098 38.460 0.139 0.000 0.982 763 Y HN 0.146 nan 8.280 nan 0.000 0.515 764 L N -1.291 120.106 121.223 0.290 0.000 2.141 764 L HA -0.192 4.145 4.340 -0.005 0.000 0.209 764 L C 2.241 179.343 176.870 0.386 0.000 1.094 764 L CA 1.261 56.249 54.840 0.247 0.000 0.763 764 L CB -0.693 41.527 42.059 0.268 0.000 0.908 764 L HN 0.254 nan 8.230 nan 0.000 0.437 765 F N 1.172 121.266 119.950 0.240 0.000 2.269 765 F HA -0.173 4.351 4.527 -0.005 0.000 0.301 765 F C 2.273 178.034 175.800 -0.064 0.000 1.082 765 F CA 1.272 59.301 58.000 0.048 0.000 1.360 765 F CB -0.133 38.748 39.000 -0.199 0.000 1.041 765 F HN 0.087 nan 8.300 nan 0.000 0.512 766 E N -1.407 118.743 120.200 -0.084 0.000 2.333 766 E HA -0.221 4.126 4.350 -0.005 0.000 0.198 766 E C 0.782 176.993 176.600 -0.649 0.000 1.007 766 E CA 0.982 57.160 56.400 -0.372 0.000 0.845 766 E CB -0.184 29.273 29.700 -0.404 0.000 0.766 766 E HN 0.542 nan 8.360 nan 0.000 0.507 767 Y N -0.037 120.108 120.300 -0.257 0.000 2.507 767 Y HA 0.123 4.671 4.550 -0.005 0.000 0.254 767 Y C 0.094 175.885 175.900 -0.182 0.000 1.171 767 Y CA -0.638 57.332 58.100 -0.218 0.000 1.238 767 Y CB 0.499 38.841 38.460 -0.197 0.000 1.148 767 Y HN -0.109 nan 8.280 nan 0.000 0.525 768 D N 0.352 120.650 120.400 -0.170 0.000 2.383 768 D HA 0.010 4.647 4.640 -0.005 0.000 0.252 768 D C 0.966 177.114 176.300 -0.252 0.000 1.166 768 D CA 0.334 54.247 54.000 -0.145 0.000 0.879 768 D CB 1.081 41.696 40.800 -0.309 0.000 1.164 768 D HN 0.248 nan 8.370 nan 0.000 0.462 769 Q N 2.210 121.942 119.800 -0.114 0.000 2.124 769 Q HA -0.111 4.226 4.340 -0.005 0.000 0.202 769 Q C 1.676 177.487 176.000 -0.315 0.000 0.977 769 Q CA 0.749 56.445 55.803 -0.178 0.000 0.850 769 Q CB -0.050 28.734 28.738 0.077 0.000 0.901 769 Q HN 0.599 nan 8.270 nan 0.000 0.429 770 L N 1.262 122.262 121.223 -0.371 0.000 2.017 770 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 770 L C 1.922 178.502 176.870 -0.483 0.000 1.073 770 L CA 2.061 56.475 54.840 -0.711 0.000 0.745 770 L CB -0.690 41.053 42.059 -0.528 0.000 0.894 770 L HN 0.171 nan 8.230 nan 0.000 0.432 771 N N -0.209 118.217 118.700 -0.458 0.000 2.104 771 N HA -0.297 4.440 4.740 -0.005 0.000 0.190 771 N C 1.990 177.266 175.510 -0.390 0.000 1.024 771 N CA 2.006 54.779 53.050 -0.462 0.000 0.853 771 N CB -0.249 37.681 38.487 -0.929 0.000 1.008 771 N HN 0.430 nan 8.380 nan 0.000 0.424 772 K N -0.439 119.710 120.400 -0.419 0.000 2.026 772 K HA -0.137 4.180 4.320 -0.005 0.000 0.208 772 K C 1.714 178.129 176.600 -0.308 0.000 1.048 772 K CA 1.232 57.306 56.287 -0.356 0.000 0.929 772 K CB 0.004 32.272 32.500 -0.387 0.000 0.713 772 K HN 0.258 nan 8.250 nan 0.000 0.439 773 Q N -0.051 119.549 119.800 -0.334 0.000 2.230 773 Q HA -0.063 4.274 4.340 -0.005 0.000 0.202 773 Q C 2.017 177.874 176.000 -0.239 0.000 0.963 773 Q CA 1.177 56.824 55.803 -0.259 0.000 0.866 773 Q CB -0.070 28.532 28.738 -0.226 0.000 0.931 773 Q HN 0.460 nan 8.270 nan 0.000 0.452 774 M N -0.047 119.398 119.600 -0.258 0.000 2.200 774 M HA -0.066 4.411 4.480 -0.005 0.000 0.265 774 M C 2.085 178.275 176.300 -0.184 0.000 1.066 774 M CA 0.937 56.113 55.300 -0.206 0.000 1.127 774 M CB -0.178 32.314 32.600 -0.180 0.000 1.379 774 M HN 0.121 nan 8.290 nan 0.000 0.420 775 L N -0.073 121.039 121.223 -0.186 0.000 2.127 775 L HA -0.185 4.152 4.340 -0.005 0.000 0.211 775 L C 2.531 179.312 176.870 -0.149 0.000 1.089 775 L CA 1.694 56.438 54.840 -0.159 0.000 0.757 775 L CB -0.942 41.021 42.059 -0.161 0.000 0.899 775 L HN 0.461 nan 8.230 nan 0.000 0.434 776 T N -3.827 110.635 114.554 -0.154 0.000 3.129 776 T HA 0.175 4.522 4.350 -0.005 0.000 0.251 776 T C 1.470 176.087 174.700 -0.138 0.000 1.117 776 T CA 0.469 62.490 62.100 -0.131 0.000 1.034 776 T CB 0.335 69.134 68.868 -0.115 0.000 0.968 776 T HN 0.499 nan 8.240 nan 0.000 0.526 777 G N 1.867 110.563 108.800 -0.172 0.000 2.189 777 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.267 777 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.267 777 G C 0.965 175.758 174.900 -0.179 0.000 0.975 777 G CA 0.668 45.649 45.100 -0.199 0.000 0.644 777 G HN 0.577 nan 8.290 nan 0.000 0.537 778 K N -0.359 119.946 120.400 -0.157 0.000 2.097 778 K HA 0.161 4.478 4.320 -0.005 0.000 0.206 778 K C 1.324 177.781 176.600 -0.238 0.000 1.049 778 K CA 1.732 57.941 56.287 -0.131 0.000 0.933 778 K CB -0.077 32.375 32.500 -0.080 0.000 0.717 778 K HN 0.907 nan 8.250 nan 0.000 0.442 779 V N -3.306 116.379 119.914 -0.382 0.000 2.962 779 V HA 0.358 4.475 4.120 -0.005 0.000 0.313 779 V C -0.285 175.307 176.094 -0.837 0.000 1.099 779 V CA -1.235 60.541 62.300 -0.874 0.000 0.971 779 V CB 0.846 32.253 31.823 -0.694 0.000 1.028 779 V HN 0.344 nan 8.190 nan 0.000 0.430 780 F N 0.547 119.613 119.950 -1.473 0.000 2.907 780 F HA -0.113 4.411 4.527 -0.005 0.000 0.244 780 F C -1.676 174.109 175.800 -0.024 0.000 1.007 780 F CA 0.330 57.950 58.000 -0.633 0.000 0.872 780 F CB -1.811 36.776 39.000 -0.688 0.000 0.767 780 F HN 0.488 nan 8.300 nan 0.000 0.837 781 P HA 0.085 nan 4.420 nan 0.000 0.269 781 P C 0.672 178.058 177.300 0.144 0.000 1.209 781 P CA 0.189 63.236 63.100 -0.087 0.000 0.776 781 P CB 0.452 32.029 31.700 -0.205 0.000 0.876 782 F N -2.329 117.670 119.950 0.081 0.000 2.871 782 F HA -0.254 4.269 4.527 -0.005 0.000 0.326 782 F C 0.466 176.196 175.800 -0.118 0.000 0.675 782 F CA 0.434 58.421 58.000 -0.022 0.000 1.188 782 F CB -2.456 36.510 39.000 -0.058 0.000 1.567 782 F HN 0.152 nan 8.300 nan 0.000 0.325 783 F N 0.396 120.398 119.950 0.087 0.000 2.379 783 F HA 0.584 5.108 4.527 -0.005 0.000 0.332 783 F C 0.851 176.538 175.800 -0.189 0.000 1.096 783 F CA -0.409 57.583 58.000 -0.014 0.000 1.105 783 F CB 1.380 40.422 39.000 0.070 0.000 1.189 783 F HN -0.263 nan 8.300 nan 0.000 0.515 784 S N 0.919 116.464 115.700 -0.259 0.000 2.607 784 S HA 0.489 4.956 4.470 -0.005 0.000 0.303 784 S C -1.101 173.343 174.600 -0.261 0.000 1.086 784 S CA -0.871 57.125 58.200 -0.340 0.000 0.995 784 S CB 2.018 64.882 63.200 -0.561 0.000 1.084 784 S HN 0.623 nan 8.310 nan 0.000 0.507 785 E N 1.268 121.400 120.200 -0.113 0.000 2.272 785 E HA 0.442 4.789 4.350 -0.005 0.000 0.269 785 E C -1.360 175.221 176.600 -0.031 0.000 0.877 785 E CA -0.721 55.640 56.400 -0.064 0.000 0.755 785 E CB 0.890 30.576 29.700 -0.024 0.000 1.192 785 E HN 0.273 nan 8.360 nan 0.000 0.422 786 L N 4.449 125.636 121.223 -0.059 0.000 2.473 786 L HA 0.295 4.632 4.340 -0.005 0.000 0.268 786 L C -2.141 174.740 176.870 0.019 0.000 1.215 786 L CA -1.632 53.211 54.840 0.006 0.000 0.823 786 L CB -0.194 41.874 42.059 0.014 0.000 1.099 786 L HN 0.554 nan 8.230 nan 0.000 0.483 787 P HA 0.134 nan 4.420 nan 0.000 0.266 787 P C -0.639 176.497 177.300 -0.274 0.000 1.195 787 P CA 0.230 63.175 63.100 -0.259 0.000 0.768 787 P CB 0.307 31.881 31.700 -0.210 0.000 0.838 788 I N 2.666 122.854 120.570 -0.636 0.000 2.325 788 I HA 0.108 4.276 4.170 -0.005 0.000 0.291 788 I C 1.308 177.013 176.117 -0.688 0.000 1.019 788 I CA 0.200 60.963 61.300 -0.895 0.000 1.302 788 I CB 0.924 38.023 38.000 -1.502 0.000 1.401 788 I HN 0.407 nan 8.210 nan 0.000 0.485 789 T N 2.359 116.652 114.554 -0.435 0.000 3.085 789 T HA 0.252 4.599 4.350 -0.005 0.000 0.264 789 T C 0.042 174.735 174.700 -0.012 0.000 1.019 789 T CA -0.367 61.632 62.100 -0.167 0.000 0.910 789 T CB -0.321 68.519 68.868 -0.046 0.000 1.059 789 T HN 0.321 nan 8.240 nan 0.000 0.542 790 F N 0.343 120.282 119.950 -0.019 0.000 2.483 790 F HA 0.895 5.419 4.527 -0.005 0.000 0.329 790 F C -3.085 172.918 175.800 0.338 0.000 1.064 790 F CA -3.599 54.455 58.000 0.089 0.000 0.986 790 F CB 0.083 39.073 39.000 -0.017 0.000 1.218 790 F HN -0.276 nan 8.300 nan 0.000 0.484 791 P HA 0.264 nan 4.420 nan 0.000 0.274 791 P C -2.697 174.775 177.300 0.287 0.000 1.237 791 P CA -1.341 61.959 63.100 0.333 0.000 0.793 791 P CB 0.055 31.937 31.700 0.304 0.000 0.977 792 P HA -0.054 nan 4.420 nan 0.000 0.261 792 P C 0.851 178.233 177.300 0.137 0.000 1.173 792 P CA 0.860 63.597 63.100 -0.606 0.000 0.760 792 P CB -0.120 31.121 31.700 -0.766 0.000 0.783 793 T N 0.077 114.810 114.554 0.298 0.000 3.129 793 T HA 0.078 4.425 4.350 -0.005 0.000 0.251 793 T C 0.003 174.942 174.700 0.398 0.000 1.117 793 T CA 0.272 62.643 62.100 0.451 0.000 1.034 793 T CB -0.528 68.585 68.868 0.408 0.000 0.968 793 T HN 0.342 nan 8.240 nan 0.000 0.526 794 Y N 1.203 121.491 120.300 -0.019 0.000 2.492 794 Y HA 0.506 5.054 4.550 -0.005 0.000 0.346 794 Y C -0.946 174.811 175.900 -0.239 0.000 0.997 794 Y CA -1.561 56.399 58.100 -0.233 0.000 1.025 794 Y CB 1.584 39.845 38.460 -0.331 0.000 1.263 794 Y HN 0.094 nan 8.280 nan 0.000 0.454 795 K N 3.988 123.845 120.400 -0.905 0.000 5.317 795 K HA -0.113 4.205 4.320 -0.005 0.000 0.733 795 K C -2.415 173.854 176.600 -0.551 0.000 1.375 795 K CA 0.710 56.373 56.287 -1.040 0.000 1.538 795 K CB -1.827 29.868 32.500 -1.343 0.000 2.164 795 K HN 0.577 nan 8.250 nan 0.000 0.332 796 F N 2.164 121.982 119.950 -0.219 0.000 2.470 796 F HA 0.404 4.928 4.527 -0.005 0.000 0.329 796 F C 1.122 176.875 175.800 -0.078 0.000 1.072 796 F CA -0.583 57.301 58.000 -0.193 0.000 0.989 796 F CB 1.038 39.904 39.000 -0.223 0.000 1.193 796 F HN 0.254 nan 8.300 nan 0.000 0.481 797 D N 1.978 122.474 120.400 0.160 0.000 2.414 797 D HA 0.167 4.804 4.640 -0.005 0.000 0.242 797 D C 0.152 176.546 176.300 0.157 0.000 1.129 797 D CA 0.261 54.337 54.000 0.126 0.000 0.885 797 D CB 0.731 41.594 40.800 0.104 0.000 1.198 797 D HN 0.228 nan 8.370 nan 0.000 0.437 798 I N 1.176 121.829 120.570 0.139 0.000 2.618 798 I HA 0.141 4.308 4.170 -0.005 0.000 0.284 798 I C 1.702 177.903 176.117 0.141 0.000 1.146 798 I CA 0.483 61.876 61.300 0.155 0.000 1.425 798 I CB 0.520 38.606 38.000 0.145 0.000 1.383 798 I HN 0.661 nan 8.210 nan 0.000 0.562 799 G N 3.536 112.443 108.800 0.178 0.000 2.179 799 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.260 799 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.260 799 G C 0.263 175.175 174.900 0.021 0.000 0.977 799 G CA 0.372 45.541 45.100 0.115 0.000 0.641 799 G HN 0.877 nan 8.290 nan 0.000 0.533 800 T N -3.755 110.885 114.554 0.143 0.000 2.831 800 T HA 0.644 4.991 4.350 -0.005 0.000 0.287 800 T C -0.121 174.687 174.700 0.180 0.000 1.070 800 T CA 0.191 62.331 62.100 0.066 0.000 1.010 800 T CB 2.025 70.924 68.868 0.051 0.000 1.264 800 T HN -0.181 nan 8.240 nan 0.000 0.532 801 D N 0.261 120.727 120.400 0.110 0.000 2.342 801 D HA 0.316 4.953 4.640 -0.005 0.000 0.221 801 D C 0.096 176.457 176.300 0.102 0.000 1.101 801 D CA 0.113 54.149 54.000 0.060 0.000 0.837 801 D CB 0.049 40.889 40.800 0.065 0.000 0.938 801 D HN 0.499 nan 8.370 nan 0.000 0.508 802 I N 0.920 121.573 120.570 0.139 0.000 2.359 802 I HA 0.151 4.318 4.170 -0.005 0.000 0.294 802 I C -0.035 176.108 176.117 0.043 0.000 0.987 802 I CA -0.871 60.491 61.300 0.104 0.000 1.225 802 I CB 0.937 38.998 38.000 0.102 0.000 1.366 802 I HN -0.197 nan 8.210 nan 0.000 0.466 803 Y N 3.121 123.435 120.300 0.023 0.000 2.411 803 Y HA -0.020 4.527 4.550 -0.005 0.000 0.333 803 Y C 0.861 176.750 175.900 -0.019 0.000 1.186 803 Y CA -0.126 57.851 58.100 -0.204 0.000 1.381 803 Y CB 0.217 38.434 38.460 -0.405 0.000 1.273 803 Y HN 0.514 nan 8.280 nan 0.000 0.546 804 D N 1.792 122.253 120.400 0.102 0.000 5.802 804 D HA -0.166 4.471 4.640 -0.005 0.000 0.186 804 D C 0.917 177.324 176.300 0.177 0.000 1.265 804 D CA 1.057 55.121 54.000 0.107 0.000 0.778 804 D CB 0.222 41.045 40.800 0.039 0.000 1.376 804 D HN 0.707 nan 8.370 nan 0.000 0.788 805 T N -0.159 114.466 114.554 0.118 0.000 3.122 805 T HA 0.139 4.486 4.350 -0.005 0.000 0.250 805 T C 0.953 175.675 174.700 0.036 0.000 1.067 805 T CA 0.024 62.180 62.100 0.093 0.000 0.966 805 T CB -0.151 68.770 68.868 0.088 0.000 1.002 805 T HN 0.316 nan 8.240 nan 0.000 0.542 806 S N 2.078 117.795 115.700 0.029 0.000 2.608 806 S HA 0.120 4.587 4.470 -0.005 0.000 0.261 806 S C 1.113 175.696 174.600 -0.028 0.000 1.314 806 S CA -0.009 58.194 58.200 0.006 0.000 0.992 806 S CB 0.718 63.928 63.200 0.017 0.000 0.935 806 S HN 0.407 nan 8.310 nan 0.000 0.564 807 D N 0.594 120.967 120.400 -0.044 0.000 2.309 807 D HA -0.114 4.523 4.640 -0.005 0.000 0.212 807 D C 1.322 177.568 176.300 -0.090 0.000 0.968 807 D CA 0.920 54.865 54.000 -0.091 0.000 0.882 807 D CB -0.165 40.591 40.800 -0.074 0.000 0.918 807 D HN 0.456 nan 8.370 nan 0.000 0.503 808 K N -0.404 119.976 120.400 -0.033 0.000 2.148 808 K HA -0.154 4.163 4.320 -0.005 0.000 0.204 808 K C 0.606 177.222 176.600 0.026 0.000 1.050 808 K CA 0.896 57.179 56.287 -0.006 0.000 0.942 808 K CB -0.600 31.913 32.500 0.021 0.000 0.724 808 K HN 0.510 nan 8.250 nan 0.000 0.446 809 H N 0.070 119.017 119.070 -0.206 0.000 2.899 809 H HA -0.117 4.436 4.556 -0.005 0.000 0.282 809 H C -0.577 174.691 175.328 -0.100 0.000 1.198 809 H CA -0.159 55.661 56.048 -0.380 0.000 1.140 809 H CB -0.322 29.173 29.762 -0.445 0.000 1.317 809 H HN 0.054 nan 8.280 nan 0.000 0.375 810 R N 0.603 121.125 120.500 0.036 0.000 2.538 810 R HA 0.078 4.415 4.340 -0.005 0.000 0.282 810 R C 0.380 176.710 176.300 0.051 0.000 1.009 810 R CA 0.047 56.163 56.100 0.028 0.000 1.063 810 R CB 0.226 30.507 30.300 -0.031 0.000 0.945 810 R HN 0.035 nan 8.270 nan 0.000 0.414 811 V N 6.880 126.798 119.914 0.007 0.000 2.585 811 V HA 0.061 4.178 4.120 -0.005 0.000 0.296 811 V C -1.655 174.364 176.094 -0.125 0.000 1.035 811 V CA -1.184 61.073 62.300 -0.071 0.000 1.084 811 V CB 0.657 32.445 31.823 -0.057 0.000 0.953 811 V HN 0.586 nan 8.190 nan 0.000 0.483 812 P HA 0.397 nan 4.420 nan 0.000 0.268 812 P C -0.562 176.597 177.300 -0.235 0.000 1.208 812 P CA 0.230 63.055 63.100 -0.458 0.000 0.777 812 P CB 0.613 31.706 31.700 -1.013 0.000 0.875 813 A N 1.501 124.252 122.820 -0.116 0.000 2.612 813 A HA 0.452 4.769 4.320 -0.005 0.000 0.293 813 A C -1.594 175.992 177.584 0.004 0.000 1.075 813 A CA -0.645 51.373 52.037 -0.033 0.000 0.680 813 A CB 0.899 20.012 19.000 0.190 0.000 1.279 813 A HN 0.453 nan 8.150 nan 0.000 0.411 814 W N 3.057 124.450 121.300 0.155 0.000 1.664 814 W HA 0.224 4.881 4.660 -0.005 0.000 0.428 814 W C 1.088 177.729 176.519 0.204 0.000 0.726 814 W CA 0.482 57.935 57.345 0.180 0.000 1.774 814 W CB 0.083 29.620 29.460 0.129 0.000 1.801 814 W HN 0.960 nan 8.180 nan 0.000 0.243 815 T N -3.068 111.701 114.554 0.359 0.000 2.951 815 T HA -0.084 4.263 4.350 -0.005 0.000 0.268 815 T C 0.355 175.226 174.700 0.286 0.000 1.073 815 T CA 0.777 63.044 62.100 0.279 0.000 1.134 815 T CB 0.216 69.159 68.868 0.125 0.000 0.884 815 T HN 0.069 nan 8.240 nan 0.000 0.479 816 D N 2.312 122.900 120.400 0.313 0.000 2.274 816 D HA 0.419 5.056 4.640 -0.005 0.000 0.239 816 D C -0.049 176.368 176.300 0.195 0.000 1.104 816 D CA -0.351 53.772 54.000 0.204 0.000 0.840 816 D CB 1.266 42.212 40.800 0.245 0.000 1.100 816 D HN 0.203 nan 8.370 nan 0.000 0.477 817 R N 1.792 122.281 120.500 -0.019 0.000 2.740 817 R HA 0.613 4.950 4.340 -0.005 0.000 0.273 817 R C -0.598 175.703 176.300 0.001 0.000 0.998 817 R CA -0.818 55.323 56.100 0.068 0.000 0.900 817 R CB 1.902 32.177 30.300 -0.042 0.000 1.223 817 R HN 0.396 nan 8.270 nan 0.000 0.466 818 I N 2.875 123.548 120.570 0.171 0.000 2.478 818 I HA 0.422 4.589 4.170 -0.005 0.000 0.287 818 I C -0.583 175.567 176.117 0.056 0.000 1.042 818 I CA -0.553 60.826 61.300 0.131 0.000 1.067 818 I CB 1.749 39.791 38.000 0.071 0.000 1.233 818 I HN 0.192 nan 8.210 nan 0.000 0.431 819 L N 6.628 127.979 121.223 0.212 0.000 2.341 819 L HA 0.632 4.969 4.340 -0.005 0.000 0.267 819 L C -1.160 176.033 176.870 0.538 0.000 1.009 819 L CA -1.015 53.965 54.840 0.234 0.000 0.819 819 L CB 1.995 44.059 42.059 0.008 0.000 1.323 819 L HN 0.512 nan 8.230 nan 0.000 0.425 820 Y N -0.207 120.342 120.300 0.415 0.000 2.553 820 Y HA 0.789 5.336 4.550 -0.005 0.000 0.347 820 Y C -1.057 174.876 175.900 0.056 0.000 1.019 820 Y CA -1.213 57.037 58.100 0.250 0.000 1.032 820 Y CB 1.673 40.083 38.460 -0.084 0.000 1.284 820 Y HN 0.512 nan 8.280 nan 0.000 0.466 821 R N 2.158 122.596 120.500 -0.104 0.000 2.628 821 R HA 0.664 5.001 4.340 -0.005 0.000 0.288 821 R C -0.552 175.737 176.300 -0.018 0.000 0.980 821 R CA -0.087 55.777 56.100 -0.392 0.000 0.891 821 R CB 1.724 31.385 30.300 -1.065 0.000 1.188 821 R HN 1.584 nan 8.270 nan 0.000 0.450 822 G N 2.370 111.201 108.800 0.052 0.000 2.541 822 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.686 822 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.686 822 G C -0.717 174.366 174.900 0.304 0.000 1.286 822 G CA -0.785 44.418 45.100 0.171 0.000 0.894 822 G HN 0.542 nan 8.290 nan 0.000 0.575 823 E N 0.446 120.861 120.200 0.357 0.000 2.705 823 E HA 0.197 4.544 4.350 -0.005 0.000 0.272 823 E C 1.225 177.931 176.600 0.176 0.000 1.528 823 E CA 0.037 56.620 56.400 0.305 0.000 1.750 823 E CB -0.388 29.459 29.700 0.244 0.000 1.439 823 E HN 0.444 nan 8.360 nan 0.000 0.449 824 L N 0.148 121.335 121.223 -0.060 0.000 2.464 824 L HA 0.128 4.465 4.340 -0.005 0.000 0.264 824 L C 0.380 177.115 176.870 -0.225 0.000 1.199 824 L CA -0.463 54.132 54.840 -0.409 0.000 0.818 824 L CB 0.792 42.461 42.059 -0.649 0.000 1.102 824 L HN -0.114 nan 8.230 nan 0.000 0.473 825 V N 3.569 123.384 119.914 -0.166 0.000 2.311 825 V HA 0.271 4.388 4.120 -0.005 0.000 0.275 825 V C -1.997 173.976 176.094 -0.201 0.000 1.022 825 V CA -1.488 60.722 62.300 -0.150 0.000 0.830 825 V CB 1.111 32.889 31.823 -0.076 0.000 1.012 825 V HN 0.594 nan 8.190 nan 0.000 0.452 826 P HA 0.367 nan 4.420 nan 0.000 0.279 826 P C -0.577 176.397 177.300 -0.542 0.000 1.239 826 P CA 0.017 62.863 63.100 -0.423 0.000 0.789 826 P CB 2.007 33.487 31.700 -0.367 0.000 0.933 827 H N -0.131 118.742 119.070 -0.328 0.000 2.451 827 H HA 0.241 4.794 4.556 -0.005 0.000 0.240 827 H C 0.482 175.709 175.328 -0.169 0.000 1.071 827 H CA 0.587 56.519 56.048 -0.193 0.000 1.477 827 H CB 0.053 29.727 29.762 -0.147 0.000 1.376 827 H HN 0.331 nan 8.280 nan 0.000 0.549 828 S N -0.375 115.291 115.700 -0.057 0.000 2.651 828 S HA 0.398 4.865 4.470 -0.005 0.000 0.291 828 S C -1.427 173.070 174.600 -0.171 0.000 1.141 828 S CA -0.627 57.534 58.200 -0.066 0.000 1.027 828 S CB 1.445 64.674 63.200 0.050 0.000 1.043 828 S HN 0.414 nan 8.310 nan 0.000 0.530 829 Y N 1.384 121.482 120.300 -0.336 0.000 2.287 829 Y HA 0.346 4.894 4.550 -0.005 0.000 0.325 829 Y C -1.269 174.395 175.900 -0.392 0.000 1.139 829 Y CA -0.580 57.294 58.100 -0.376 0.000 1.167 829 Y CB 0.555 38.943 38.460 -0.120 0.000 1.158 829 Y HN 0.514 nan 8.280 nan 0.000 0.434 830 Q N 2.540 121.821 119.800 -0.864 0.000 2.511 830 Q HA 0.393 4.731 4.340 -0.005 0.000 0.289 830 Q C -1.086 174.198 176.000 -1.193 0.000 1.021 830 Q CA -0.650 54.580 55.803 -0.955 0.000 0.785 830 Q CB 2.458 30.859 28.738 -0.562 0.000 1.472 830 Q HN 0.726 nan 8.270 nan 0.000 0.411 831 S N -0.839 114.209 115.700 -1.087 0.000 2.651 831 S HA 0.855 5.322 4.470 -0.005 0.000 0.291 831 S C -0.255 174.188 174.600 -0.262 0.000 1.141 831 S CA -0.507 57.299 58.200 -0.655 0.000 1.027 831 S CB 1.402 64.305 63.200 -0.494 0.000 1.043 831 S HN 0.278 nan 8.310 nan 0.000 0.530 832 V N 1.990 121.778 119.914 -0.210 0.000 2.823 832 V HA 0.507 4.624 4.120 -0.005 0.000 0.312 832 V C -2.596 173.326 176.094 -0.287 0.000 1.072 832 V CA -2.142 60.084 62.300 -0.124 0.000 0.937 832 V CB 2.140 33.983 31.823 0.034 0.000 1.013 832 V HN 0.843 nan 8.190 nan 0.000 0.430 833 P HA 0.329 nan 4.420 nan 0.000 0.244 833 P C -0.860 176.148 177.300 -0.486 0.000 1.769 833 P CA 0.181 63.016 63.100 -0.441 0.000 1.102 833 P CB -0.128 31.470 31.700 -0.170 0.000 1.937 834 L N 2.107 122.944 121.223 -0.643 0.000 2.334 834 L HA 0.390 4.727 4.340 -0.005 0.000 0.276 834 L C 0.321 176.761 176.870 -0.716 0.000 1.014 834 L CA -0.817 53.681 54.840 -0.571 0.000 0.815 834 L CB 1.766 43.512 42.059 -0.520 0.000 1.268 834 L HN 0.230 nan 8.230 nan 0.000 0.428 835 Y N 0.429 120.408 120.300 -0.535 0.000 2.660 835 Y HA 0.173 4.720 4.550 -0.005 0.000 0.254 835 Y C 1.056 176.896 175.900 -0.101 0.000 1.176 835 Y CA -0.392 57.533 58.100 -0.292 0.000 1.195 835 Y CB 0.042 38.364 38.460 -0.229 0.000 1.190 835 Y HN 0.471 nan 8.280 nan 0.000 0.535 836 Y N -1.335 119.107 120.300 0.236 0.000 2.509 836 Y HA -0.011 4.536 4.550 -0.005 0.000 0.293 836 Y C 1.587 177.579 175.900 0.152 0.000 1.133 836 Y CA 0.352 58.567 58.100 0.193 0.000 1.283 836 Y CB 0.357 38.938 38.460 0.203 0.000 1.001 836 Y HN 0.025 nan 8.280 nan 0.000 0.555 837 S N -0.407 115.471 115.700 0.296 0.000 2.745 837 S HA 0.140 4.607 4.470 -0.005 0.000 0.306 837 S C 0.191 174.949 174.600 0.265 0.000 1.137 837 S CA -0.567 57.781 58.200 0.246 0.000 0.900 837 S CB 1.025 64.347 63.200 0.203 0.000 1.176 837 S HN 0.305 nan 8.310 nan 0.000 0.520 838 D N -0.222 120.365 120.400 0.311 0.000 2.340 838 D HA 0.074 4.711 4.640 -0.005 0.000 0.220 838 D C 0.240 176.770 176.300 0.383 0.000 1.039 838 D CA 0.570 54.750 54.000 0.299 0.000 0.866 838 D CB -0.377 40.560 40.800 0.228 0.000 0.913 838 D HN 0.523 nan 8.370 nan 0.000 0.523 839 H N 0.154 119.423 119.070 0.332 0.000 2.573 839 H HA 0.440 4.993 4.556 -0.005 0.000 0.351 839 H C 0.328 175.792 175.328 0.226 0.000 1.163 839 H CA -0.951 55.316 56.048 0.366 0.000 1.205 839 H CB 1.617 31.571 29.762 0.320 0.000 1.605 839 H HN -0.225 nan 8.280 nan 0.000 0.525 840 R N 2.252 122.896 120.500 0.240 0.000 2.457 840 R HA 0.254 4.591 4.340 -0.005 0.000 0.284 840 R C -2.404 173.741 176.300 -0.257 0.000 1.024 840 R CA -1.849 54.161 56.100 -0.151 0.000 1.025 840 R CB 0.899 31.070 30.300 -0.215 0.000 1.063 840 R HN 0.467 nan 8.270 nan 0.000 0.493 841 P HA 0.306 nan 4.420 nan 0.000 0.276 841 P C -0.317 176.694 177.300 -0.481 0.000 1.244 841 P CA -0.259 62.223 63.100 -1.030 0.000 0.801 841 P CB 0.736 30.977 31.700 -2.433 0.000 1.006 842 I N -1.396 119.072 120.570 -0.170 0.000 3.174 842 I HA 0.781 4.948 4.170 -0.005 0.000 0.313 842 I C -1.210 175.034 176.117 0.212 0.000 1.155 842 I CA -1.510 59.723 61.300 -0.111 0.000 0.977 842 I CB 2.311 40.166 38.000 -0.241 0.000 1.248 842 I HN 0.430 nan 8.210 nan 0.000 0.453 843 Y N 1.367 121.621 120.300 -0.077 0.000 2.638 843 Y HA 0.948 5.495 4.550 -0.005 0.000 0.335 843 Y C -1.321 174.416 175.900 -0.273 0.000 1.155 843 Y CA -1.097 56.857 58.100 -0.243 0.000 1.046 843 Y CB 1.208 39.370 38.460 -0.496 0.000 1.303 843 Y HN 0.944 nan 8.280 nan 0.000 0.460 844 A N 1.097 123.680 122.820 -0.395 0.000 2.515 844 A HA 0.827 5.144 4.320 -0.005 0.000 0.298 844 A C -0.895 176.340 177.584 -0.583 0.000 1.059 844 A CA -0.344 51.416 52.037 -0.462 0.000 0.698 844 A CB 1.379 20.132 19.000 -0.411 0.000 1.289 844 A HN 1.279 nan 8.150 nan 0.000 0.404 845 T N -1.086 113.097 114.554 -0.619 0.000 2.908 845 T HA 0.827 5.174 4.350 -0.005 0.000 0.290 845 T C -0.929 173.344 174.700 -0.712 0.000 1.034 845 T CA -0.492 61.320 62.100 -0.481 0.000 1.010 845 T CB 1.042 69.806 68.868 -0.173 0.000 1.068 845 T HN 0.551 nan 8.240 nan 0.000 0.481 846 Y N -0.822 119.439 120.300 -0.066 0.000 2.588 846 Y HA 0.579 5.127 4.550 -0.005 0.000 0.343 846 Y C -0.006 175.871 175.900 -0.038 0.000 1.065 846 Y CA -1.198 56.862 58.100 -0.067 0.000 1.038 846 Y CB 2.140 40.483 38.460 -0.196 0.000 1.297 846 Y HN 0.674 nan 8.280 nan 0.000 0.467 847 E N 1.055 121.349 120.200 0.157 0.000 2.183 847 E HA 0.769 5.116 4.350 -0.005 0.000 0.271 847 E C -1.306 175.251 176.600 -0.070 0.000 0.919 847 E CA -1.028 55.401 56.400 0.048 0.000 0.781 847 E CB 1.946 31.710 29.700 0.106 0.000 1.140 847 E HN 0.624 nan 8.360 nan 0.000 0.402 848 A N 3.917 126.661 122.820 -0.127 0.000 2.332 848 A HA 0.266 4.583 4.320 -0.005 0.000 0.300 848 A C -0.534 177.013 177.584 -0.062 0.000 1.153 848 A CA -0.763 51.105 52.037 -0.282 0.000 0.764 848 A CB 0.749 19.541 19.000 -0.346 0.000 1.174 848 A HN 0.647 nan 8.150 nan 0.000 0.467 849 N N 2.625 121.363 118.700 0.063 0.000 2.470 849 N HA 0.274 5.011 4.740 -0.005 0.000 0.268 849 N C -1.127 174.524 175.510 0.234 0.000 1.136 849 N CA 0.045 53.193 53.050 0.163 0.000 0.961 849 N CB 0.392 39.002 38.487 0.204 0.000 1.067 849 N HN 0.434 nan 8.380 nan 0.000 0.468 850 I N 3.215 123.864 120.570 0.132 0.000 2.562 850 I HA 0.341 4.508 4.170 -0.005 0.000 0.301 850 I C -0.322 175.800 176.117 0.009 0.000 1.003 850 I CA -0.872 60.487 61.300 0.098 0.000 1.127 850 I CB 1.964 39.992 38.000 0.047 0.000 1.304 850 I HN 0.181 nan 8.210 nan 0.000 0.446 851 V N 5.708 125.589 119.914 -0.056 0.000 2.604 851 V HA 0.501 4.618 4.120 -0.005 0.000 0.305 851 V C -0.332 175.704 176.094 -0.098 0.000 1.043 851 V CA -1.022 61.121 62.300 -0.261 0.000 0.888 851 V CB 1.846 33.450 31.823 -0.365 0.000 0.995 851 V HN 0.627 nan 8.190 nan 0.000 0.429 852 K N 3.613 123.955 120.400 -0.096 0.000 2.394 852 K HA 0.686 5.003 4.320 -0.005 0.000 0.260 852 K C -1.495 175.102 176.600 -0.006 0.000 0.967 852 K CA -0.428 55.852 56.287 -0.011 0.000 0.855 852 K CB 1.786 34.300 32.500 0.023 0.000 1.101 852 K HN 0.516 nan 8.250 nan 0.000 0.433 853 V N 3.607 123.540 119.914 0.032 0.000 2.394 853 V HA 0.093 4.210 4.120 -0.005 0.000 0.282 853 V C -0.065 176.088 176.094 0.099 0.000 1.031 853 V CA -0.797 61.565 62.300 0.103 0.000 0.881 853 V CB 1.374 33.272 31.823 0.124 0.000 0.982 853 V HN 0.777 nan 8.190 nan 0.000 0.451 854 D N 4.927 125.411 120.400 0.141 0.000 2.402 854 D HA 0.121 4.758 4.640 -0.005 0.000 0.235 854 D C 1.296 177.634 176.300 0.063 0.000 1.226 854 D CA -0.298 53.759 54.000 0.095 0.000 0.918 854 D CB 0.684 41.553 40.800 0.115 0.000 1.043 854 D HN 0.331 nan 8.370 nan 0.000 0.506 855 R N 2.803 123.313 120.500 0.017 0.000 2.096 855 R HA -0.139 4.198 4.340 -0.005 0.000 0.235 855 R C 1.741 178.005 176.300 -0.060 0.000 1.127 855 R CA 0.711 56.790 56.100 -0.036 0.000 0.968 855 R CB -0.256 30.021 30.300 -0.037 0.000 0.861 855 R HN 0.619 nan 8.270 nan 0.000 0.440 856 E N 1.122 121.305 120.200 -0.029 0.000 2.031 856 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 856 E C 1.980 178.562 176.600 -0.029 0.000 0.994 856 E CA 1.284 57.667 56.400 -0.028 0.000 0.800 856 E CB 0.041 29.736 29.700 -0.008 0.000 0.752 856 E HN 0.154 nan 8.360 nan 0.000 0.447 857 K N 0.725 121.124 120.400 -0.002 0.000 2.147 857 K HA -0.206 4.111 4.320 -0.005 0.000 0.205 857 K C 2.211 178.781 176.600 -0.050 0.000 1.049 857 K CA 1.441 57.739 56.287 0.018 0.000 0.936 857 K CB -0.031 32.522 32.500 0.087 0.000 0.722 857 K HN -0.043 nan 8.250 nan 0.000 0.446 858 K N 0.651 120.944 120.400 -0.179 0.000 2.116 858 K HA -0.102 4.215 4.320 -0.005 0.000 0.203 858 K C 2.066 178.493 176.600 -0.289 0.000 1.052 858 K CA 0.898 56.871 56.287 -0.524 0.000 0.952 858 K CB 0.097 32.105 32.500 -0.820 0.000 0.729 858 K HN -0.055 nan 8.250 nan 0.000 0.446 859 K N 0.995 121.292 120.400 -0.172 0.000 2.148 859 K HA -0.079 4.239 4.320 -0.005 0.000 0.204 859 K C 2.025 178.619 176.600 -0.011 0.000 1.050 859 K CA 0.962 57.185 56.287 -0.107 0.000 0.942 859 K CB -0.061 32.373 32.500 -0.109 0.000 0.724 859 K HN 0.200 nan 8.250 nan 0.000 0.446 860 I N 0.995 121.552 120.570 -0.020 0.000 2.163 860 I HA -0.309 3.858 4.170 -0.005 0.000 0.240 860 I C 2.340 178.475 176.117 0.030 0.000 1.081 860 I CA 0.958 62.266 61.300 0.012 0.000 1.353 860 I CB -0.214 37.790 38.000 0.008 0.000 1.054 860 I HN 0.103 nan 8.210 nan 0.000 0.407 861 L N -0.277 120.952 121.223 0.010 0.000 2.012 861 L HA -0.273 4.064 4.340 -0.005 0.000 0.210 861 L C 2.615 179.504 176.870 0.031 0.000 1.073 861 L CA 1.628 56.480 54.840 0.021 0.000 0.748 861 L CB -0.630 41.442 42.059 0.021 0.000 0.891 861 L HN 0.217 nan 8.230 nan 0.000 0.431 862 F N 1.125 121.004 119.950 -0.119 0.000 2.043 862 F HA -0.290 4.233 4.527 -0.006 0.000 0.297 862 F C 2.662 178.444 175.800 -0.029 0.000 1.121 862 F CA 1.832 59.772 58.000 -0.102 0.000 1.199 862 F CB -0.079 38.819 39.000 -0.170 0.000 0.968 862 F HN 0.045 nan 8.300 nan 0.000 0.478 863 E N 0.457 120.808 120.200 0.252 0.000 2.085 863 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 863 E C 2.108 178.755 176.600 0.078 0.000 0.994 863 E CA 1.551 58.044 56.400 0.156 0.000 0.801 863 E CB -0.767 28.998 29.700 0.109 0.000 0.743 863 E HN 0.718 nan 8.360 nan 0.000 0.453 864 E N 0.738 120.967 120.200 0.048 0.000 2.023 864 E HA -0.184 4.163 4.350 -0.005 0.000 0.196 864 E C 2.159 178.770 176.600 0.019 0.000 1.003 864 E CA 0.836 57.256 56.400 0.034 0.000 0.809 864 E CB -0.054 29.663 29.700 0.029 0.000 0.755 864 E HN 0.083 nan 8.360 nan 0.000 0.449 865 L N 0.310 121.523 121.223 -0.017 0.000 2.042 865 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 865 L C 2.525 179.380 176.870 -0.024 0.000 1.076 865 L CA 1.836 56.663 54.840 -0.021 0.000 0.749 865 L CB -1.337 40.670 42.059 -0.087 0.000 0.893 865 L HN 0.377 nan 8.230 nan 0.000 0.432 866 Y N 1.173 121.325 120.300 -0.248 0.000 2.181 866 Y HA -0.254 4.292 4.550 -0.006 0.000 0.288 866 Y C 2.574 178.409 175.900 -0.108 0.000 1.146 866 Y CA 1.775 59.732 58.100 -0.237 0.000 1.164 866 Y CB 0.040 38.293 38.460 -0.345 0.000 0.982 866 Y HN 0.269 nan 8.280 nan 0.000 0.515 867 N N 0.228 119.014 118.700 0.144 0.000 2.106 867 N HA -0.219 4.518 4.740 -0.005 0.000 0.188 867 N C 1.885 177.384 175.510 -0.019 0.000 1.029 867 N CA 1.515 54.615 53.050 0.084 0.000 0.848 867 N CB -0.740 37.796 38.487 0.082 0.000 1.007 867 N HN 0.523 nan 8.380 nan 0.000 0.423 868 Q N 0.639 120.428 119.800 -0.018 0.000 2.112 868 Q HA -0.215 4.122 4.340 -0.005 0.000 0.206 868 Q C 2.015 177.957 176.000 -0.097 0.000 0.987 868 Q CA 1.686 57.467 55.803 -0.036 0.000 0.858 868 Q CB 0.061 28.794 28.738 -0.007 0.000 0.905 868 Q HN 0.130 nan 8.270 nan 0.000 0.420 869 R N 0.808 121.212 120.500 -0.160 0.000 2.090 869 R HA -0.072 4.265 4.340 -0.005 0.000 0.228 869 R C 1.951 178.070 176.300 -0.302 0.000 1.110 869 R CA 1.926 57.841 56.100 -0.308 0.000 0.973 869 R CB -0.299 29.715 30.300 -0.477 0.000 0.869 869 R HN 0.126 nan 8.270 nan 0.000 0.440 870 K N -0.353 119.877 120.400 -0.284 0.000 2.097 870 K HA -0.180 4.137 4.320 -0.005 0.000 0.205 870 K C 2.004 178.528 176.600 -0.127 0.000 1.050 870 K CA 1.556 57.711 56.287 -0.221 0.000 0.938 870 K CB 0.016 32.420 32.500 -0.160 0.000 0.718 870 K HN 0.195 nan 8.250 nan 0.000 0.442 871 Q N 1.104 120.846 119.800 -0.096 0.000 2.123 871 Q HA -0.133 4.204 4.340 -0.005 0.000 0.199 871 Q C 1.546 177.500 176.000 -0.077 0.000 0.966 871 Q CA 1.682 57.446 55.803 -0.064 0.000 0.845 871 Q CB 0.060 28.774 28.738 -0.041 0.000 0.907 871 Q HN 0.311 nan 8.270 nan 0.000 0.439 872 E N -1.026 119.112 120.200 -0.103 0.000 2.058 872 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 872 E C 1.767 178.303 176.600 -0.107 0.000 0.997 872 E CA 1.588 57.925 56.400 -0.105 0.000 0.801 872 E CB 0.051 29.665 29.700 -0.143 0.000 0.746 872 E HN 0.263 nan 8.360 nan 0.000 0.450 873 V N 0.658 120.493 119.914 -0.133 0.000 2.626 873 V HA -0.218 3.899 4.120 -0.005 0.000 0.252 873 V C 2.322 178.368 176.094 -0.079 0.000 1.067 873 V CA 1.739 63.970 62.300 -0.116 0.000 1.081 873 V CB -0.482 31.257 31.823 -0.140 0.000 0.686 873 V HN 0.215 nan 8.190 nan 0.000 0.468 874 R N 0.285 120.743 120.500 -0.071 0.000 2.062 874 R HA -0.159 4.178 4.340 -0.005 0.000 0.231 874 R C 2.110 178.385 176.300 -0.041 0.000 1.136 874 R CA 1.999 58.071 56.100 -0.048 0.000 0.948 874 R CB -0.299 29.977 30.300 -0.040 0.000 0.845 874 R HN 0.482 nan 8.270 nan 0.000 0.430 875 D N 0.468 120.842 120.400 -0.043 0.000 2.123 875 D HA -0.161 4.476 4.640 -0.005 0.000 0.196 875 D C 1.730 178.009 176.300 -0.036 0.000 0.992 875 D CA 1.576 55.555 54.000 -0.036 0.000 0.833 875 D CB -0.403 40.375 40.800 -0.036 0.000 0.954 875 D HN 0.392 nan 8.370 nan 0.000 0.455 876 A N 0.404 123.197 122.820 -0.045 0.000 1.978 876 A HA -0.149 4.168 4.320 -0.005 0.000 0.220 876 A C 2.311 179.875 177.584 -0.034 0.000 1.170 876 A CA 1.589 53.601 52.037 -0.042 0.000 0.636 876 A CB -0.422 18.546 19.000 -0.053 0.000 0.810 876 A HN 0.149 nan 8.150 nan 0.000 0.448 877 S N -0.629 115.051 115.700 -0.034 0.000 2.562 877 S HA 0.070 4.538 4.470 -0.005 0.000 0.221 877 S C 0.901 175.489 174.600 -0.021 0.000 0.975 877 S CA 0.200 58.384 58.200 -0.027 0.000 0.918 877 S CB -0.061 63.123 63.200 -0.027 0.000 0.772 877 S HN 0.726 nan 8.310 nan 0.000 0.531 878 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 878 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 878 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 878 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 878 Q HN 0.000 nan 8.270 nan 0.000 0.481