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 1i9y_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 0.000 175.931 175.900 0.052 0.000 1.272 534 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 534 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 535 D N 7.649 127.578 120.400 -0.785 0.000 2.476 535 D HA 0.453 5.091 4.640 -0.004 0.000 0.251 535 D C -2.412 173.516 176.300 -0.620 0.000 1.291 535 D CA -2.257 51.444 54.000 -0.499 0.000 0.939 535 D CB 2.628 43.403 40.800 -0.042 0.000 1.221 535 D HN 0.228 nan 8.370 nan 0.000 0.567 536 P HA -0.128 nan 4.420 nan 0.000 0.216 536 P C 1.524 178.791 177.300 -0.054 0.000 1.154 536 P CA 1.041 64.008 63.100 -0.221 0.000 0.865 536 P CB 0.243 31.909 31.700 -0.057 0.000 0.789 537 I N -2.037 118.480 120.570 -0.088 0.000 2.361 537 I HA -0.274 3.894 4.170 -0.004 0.000 0.251 537 I C 2.601 178.753 176.117 0.059 0.000 1.133 537 I CA 1.322 62.534 61.300 -0.147 0.000 1.413 537 I CB -0.746 36.934 38.000 -0.535 0.000 1.073 537 I HN 0.121 nan 8.210 nan 0.000 0.424 538 H N 1.185 120.349 119.070 0.157 0.000 2.333 538 H HA -0.170 4.384 4.556 -0.003 0.000 0.302 538 H C 2.084 177.546 175.328 0.224 0.000 1.075 538 H CA 1.866 58.105 56.048 0.319 0.000 1.348 538 H CB 0.073 30.020 29.762 0.308 0.000 1.393 538 H HN 0.374 nan 8.280 nan 0.000 0.509 539 E N -0.451 119.948 120.200 0.331 0.000 2.118 539 E HA -0.249 4.098 4.350 -0.004 0.000 0.195 539 E C 2.135 178.881 176.600 0.244 0.000 0.992 539 E CA 1.347 57.923 56.400 0.293 0.000 0.804 539 E CB -0.295 29.567 29.700 0.271 0.000 0.741 539 E HN 0.477 nan 8.360 nan 0.000 0.458 540 Y N 0.777 121.122 120.300 0.076 0.000 2.089 540 Y HA -0.247 4.300 4.550 -0.005 0.000 0.282 540 Y C 2.089 178.015 175.900 0.043 0.000 1.139 540 Y CA 1.878 59.996 58.100 0.030 0.000 1.123 540 Y CB -0.582 37.842 38.460 -0.061 0.000 0.980 540 Y HN -0.099 nan 8.280 nan 0.000 0.493 541 V N 1.506 121.337 119.914 -0.139 0.000 2.332 541 V HA -0.360 3.757 4.120 -0.004 0.000 0.248 541 V C 2.195 178.205 176.094 -0.141 0.000 1.055 541 V CA 2.181 64.283 62.300 -0.331 0.000 1.038 541 V CB -0.872 30.573 31.823 -0.630 0.000 0.651 541 V HN 0.501 nan 8.190 nan 0.000 0.450 542 N N -0.691 118.056 118.700 0.078 0.000 2.166 542 N HA -0.192 4.546 4.740 -0.004 0.000 0.186 542 N C 1.900 177.467 175.510 0.095 0.000 1.019 542 N CA 1.538 54.694 53.050 0.178 0.000 0.856 542 N CB -0.510 38.142 38.487 0.276 0.000 0.993 542 N HN 0.648 nan 8.380 nan 0.000 0.426 543 H N 1.257 120.307 119.070 -0.034 0.000 2.321 543 H HA -0.040 4.515 4.556 -0.003 0.000 0.300 543 H C 1.228 176.492 175.328 -0.107 0.000 1.087 543 H CA 1.205 57.220 56.048 -0.055 0.000 1.319 543 H CB 0.500 30.224 29.762 -0.063 0.000 1.379 543 H HN 0.124 nan 8.280 nan 0.000 0.501 544 E N 0.680 120.772 120.200 -0.179 0.000 2.047 544 E HA -0.117 4.231 4.350 -0.004 0.000 0.191 544 E C 2.513 179.057 176.600 -0.093 0.000 0.987 544 E CA 0.258 56.538 56.400 -0.201 0.000 0.799 544 E CB -0.435 29.050 29.700 -0.360 0.000 0.752 544 E HN 0.306 nan 8.360 nan 0.000 0.449 545 L N 1.238 122.447 121.223 -0.024 0.000 2.127 545 L HA -0.151 4.187 4.340 -0.004 0.000 0.211 545 L C 2.222 179.202 176.870 0.183 0.000 1.089 545 L CA 1.453 56.380 54.840 0.146 0.000 0.757 545 L CB -0.317 41.852 42.059 0.183 0.000 0.899 545 L HN 0.010 nan 8.230 nan 0.000 0.434 546 R N -0.992 119.540 120.500 0.053 0.000 2.189 546 R HA -0.133 4.205 4.340 -0.004 0.000 0.223 546 R C 2.024 178.289 176.300 -0.059 0.000 1.092 546 R CA 0.945 57.050 56.100 0.009 0.000 0.989 546 R CB -0.098 30.168 30.300 -0.056 0.000 0.876 546 R HN 0.388 nan 8.270 nan 0.000 0.457 547 K N 0.114 120.464 120.400 -0.084 0.000 2.186 547 K HA 0.003 4.321 4.320 -0.004 0.000 0.202 547 K C 1.349 177.911 176.600 -0.062 0.000 1.052 547 K CA 0.763 56.999 56.287 -0.085 0.000 0.965 547 K CB 0.219 32.666 32.500 -0.089 0.000 0.746 547 K HN 0.045 nan 8.250 nan 0.000 0.457 548 R N 1.006 121.491 120.500 -0.025 0.000 2.568 548 R HA 0.094 4.431 4.340 -0.004 0.000 0.288 548 R C 0.789 176.988 176.300 -0.167 0.000 1.077 548 R CA -0.011 56.073 56.100 -0.026 0.000 1.102 548 R CB 0.193 30.530 30.300 0.062 0.000 1.278 548 R HN 0.274 nan 8.270 nan 0.000 0.560 549 E N 1.977 121.999 120.200 -0.298 0.000 2.097 549 E HA -0.203 4.145 4.350 -0.004 0.000 0.196 549 E C 1.394 177.532 176.600 -0.771 0.000 1.000 549 E CA 1.415 57.350 56.400 -0.775 0.000 0.804 549 E CB 0.011 29.502 29.700 -0.348 0.000 0.740 549 E HN 0.478 nan 8.360 nan 0.000 0.454 550 N N 0.673 119.170 118.700 -0.337 0.000 2.635 550 N HA -0.193 4.545 4.740 -0.004 0.000 0.191 550 N C 0.804 176.209 175.510 -0.175 0.000 1.155 550 N CA 0.795 53.727 53.050 -0.196 0.000 0.927 550 N CB -0.076 38.349 38.487 -0.103 0.000 0.976 550 N HN 0.314 nan 8.380 nan 0.000 0.448 551 E N -0.403 119.659 120.200 -0.230 0.000 2.447 551 E HA 0.024 4.371 4.350 -0.004 0.000 0.195 551 E C -0.039 176.599 176.600 0.064 0.000 1.028 551 E CA 0.321 56.696 56.400 -0.042 0.000 0.876 551 E CB 0.038 29.775 29.700 0.061 0.000 0.885 551 E HN 0.634 nan 8.360 nan 0.000 0.500 552 F N -2.317 117.652 119.950 0.033 0.000 2.901 552 F HA 0.477 5.002 4.527 -0.004 0.000 0.329 552 F C -0.257 175.555 175.800 0.020 0.000 1.185 552 F CA -0.804 57.211 58.000 0.025 0.000 1.114 552 F CB 0.356 39.370 39.000 0.024 0.000 1.199 552 F HN -0.308 nan 8.300 nan 0.000 0.513 553 S N 0.502 116.119 115.700 -0.139 0.000 2.546 553 S HA 0.620 5.088 4.470 -0.004 0.000 0.274 553 S C -1.040 173.531 174.600 -0.049 0.000 1.121 553 S CA -0.824 57.321 58.200 -0.091 0.000 0.887 553 S CB 2.452 65.547 63.200 -0.175 0.000 1.094 553 S HN 0.309 nan 8.310 nan 0.000 0.474 554 E N 0.875 121.032 120.200 -0.070 0.000 2.248 554 E HA 0.527 4.874 4.350 -0.004 0.000 0.267 554 E C -1.579 174.950 176.600 -0.117 0.000 0.877 554 E CA -0.823 55.574 56.400 -0.004 0.000 0.759 554 E CB 1.454 31.164 29.700 0.015 0.000 1.182 554 E HN 0.567 nan 8.360 nan 0.000 0.418 555 H N 1.038 120.119 119.070 0.018 0.000 2.495 555 H HA 0.435 4.989 4.556 -0.004 0.000 0.348 555 H C -0.686 174.665 175.328 0.037 0.000 1.113 555 H CA -0.759 55.307 56.048 0.031 0.000 1.195 555 H CB 1.613 31.384 29.762 0.016 0.000 1.521 555 H HN 0.363 nan 8.280 nan 0.000 0.509 556 K N 2.254 122.733 120.400 0.132 0.000 2.469 556 K HA 0.432 4.750 4.320 -0.004 0.000 0.254 556 K C -1.233 175.402 176.600 0.058 0.000 0.939 556 K CA -0.925 55.415 56.287 0.089 0.000 0.812 556 K CB 1.600 34.152 32.500 0.087 0.000 1.301 556 K HN 0.455 nan 8.250 nan 0.000 0.433 557 N N 1.413 120.131 118.700 0.030 0.000 2.438 557 N HA 0.352 5.090 4.740 -0.004 0.000 0.282 557 N C -1.598 173.880 175.510 -0.053 0.000 1.037 557 N CA -0.403 52.646 53.050 -0.002 0.000 0.942 557 N CB 1.805 40.294 38.487 0.004 0.000 1.136 557 N HN 0.316 nan 8.380 nan 0.000 0.481 558 V N 3.049 122.900 119.914 -0.105 0.000 2.495 558 V HA 0.345 4.462 4.120 -0.004 0.000 0.298 558 V C -0.146 175.894 176.094 -0.089 0.000 1.031 558 V CA -0.830 61.378 62.300 -0.153 0.000 0.871 558 V CB 1.586 33.187 31.823 -0.370 0.000 0.988 558 V HN 0.525 nan 8.190 nan 0.000 0.432 559 K N 5.503 125.867 120.400 -0.060 0.000 2.276 559 K HA 0.597 4.915 4.320 -0.004 0.000 0.285 559 K C -0.831 175.747 176.600 -0.037 0.000 1.062 559 K CA 0.035 56.289 56.287 -0.055 0.000 0.918 559 K CB 0.884 33.349 32.500 -0.058 0.000 1.055 559 K HN 0.522 nan 8.250 nan 0.000 0.477 560 I N 3.481 124.049 120.570 -0.004 0.000 2.433 560 I HA 0.324 4.492 4.170 -0.004 0.000 0.292 560 I C -0.846 175.279 176.117 0.013 0.000 1.001 560 I CA -0.925 60.392 61.300 0.028 0.000 1.119 560 I CB 1.158 39.252 38.000 0.156 0.000 1.289 560 I HN 0.472 nan 8.210 nan 0.000 0.438 561 F N 6.735 126.496 119.950 -0.316 0.000 2.426 561 F HA 0.601 5.125 4.527 -0.004 0.000 0.348 561 F C -0.741 174.917 175.800 -0.237 0.000 1.124 561 F CA -0.538 57.249 58.000 -0.354 0.000 1.008 561 F CB 1.354 39.888 39.000 -0.777 0.000 1.139 561 F HN 0.049 nan 8.300 nan 0.000 0.452 562 V N 5.586 125.303 119.914 -0.329 0.000 2.448 562 V HA 0.834 4.951 4.120 -0.004 0.000 0.295 562 V C -0.447 175.423 176.094 -0.373 0.000 1.025 562 V CA -0.617 61.505 62.300 -0.297 0.000 0.859 562 V CB 1.260 32.948 31.823 -0.225 0.000 0.988 562 V HN 0.921 nan 8.190 nan 0.000 0.431 563 A N 3.479 126.148 122.820 -0.252 0.000 2.393 563 A HA 0.895 5.213 4.320 -0.004 0.000 0.306 563 A C -0.562 177.139 177.584 0.196 0.000 1.050 563 A CA -0.546 51.493 52.037 0.004 0.000 0.724 563 A CB 2.131 20.972 19.000 -0.266 0.000 1.248 563 A HN 0.718 nan 8.150 nan 0.000 0.424 564 S N 0.588 116.570 115.700 0.471 0.000 2.536 564 S HA 0.741 5.209 4.470 -0.004 0.000 0.287 564 S C -2.106 172.664 174.600 0.283 0.000 1.101 564 S CA -0.310 58.160 58.200 0.450 0.000 0.950 564 S CB 1.250 64.734 63.200 0.474 0.000 1.056 564 S HN 1.016 nan 8.310 nan 0.000 0.481 565 Y N 4.427 124.711 120.300 -0.028 0.000 2.323 565 Y HA 0.390 4.937 4.550 -0.004 0.000 0.322 565 Y C -1.003 174.814 175.900 -0.139 0.000 1.133 565 Y CA -1.508 56.452 58.100 -0.232 0.000 1.093 565 Y CB 1.218 39.314 38.460 -0.607 0.000 1.203 565 Y HN 0.739 nan 8.280 nan 0.000 0.427 566 N N 6.522 125.204 118.700 -0.029 0.000 2.406 566 N HA 0.171 4.908 4.740 -0.004 0.000 0.251 566 N C 0.447 175.757 175.510 -0.334 0.000 1.069 566 N CA 0.070 52.919 53.050 -0.335 0.000 0.947 566 N CB 0.799 38.751 38.487 -0.892 0.000 1.111 566 N HN 0.902 nan 8.380 nan 0.000 0.497 567 L N 2.960 123.950 121.223 -0.389 0.000 2.395 567 L HA -0.018 4.319 4.340 -0.004 0.000 0.218 567 L C 0.930 177.710 176.870 -0.150 0.000 1.130 567 L CA 0.122 54.688 54.840 -0.457 0.000 0.826 567 L CB -0.516 41.299 42.059 -0.406 0.000 0.941 567 L HN 0.635 nan 8.230 nan 0.000 0.451 568 N N 0.361 119.035 118.700 -0.043 0.000 2.714 568 N HA -0.225 4.513 4.740 -0.004 0.000 0.250 568 N C 0.824 176.374 175.510 0.067 0.000 1.117 568 N CA 1.003 54.098 53.050 0.074 0.000 0.719 568 N CB -1.109 37.466 38.487 0.147 0.000 1.081 568 N HN 0.558 nan 8.380 nan 0.000 0.557 569 G N -1.870 106.953 108.800 0.038 0.000 2.162 569 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.260 569 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.260 569 G C 0.963 175.912 174.900 0.081 0.000 0.976 569 G CA 1.002 46.140 45.100 0.064 0.000 0.655 569 G HN 1.626 nan 8.290 nan 0.000 0.533 570 C N 0.414 119.764 119.300 0.083 0.000 2.745 570 C HA 0.728 5.186 4.460 -0.004 0.000 0.387 570 C C 1.326 176.395 174.990 0.131 0.000 1.312 570 C CA -0.052 59.027 59.018 0.102 0.000 2.204 570 C CB 0.484 28.299 27.740 0.125 0.000 2.686 570 C HN 0.763 nan 8.230 nan 0.000 0.705 571 S N 1.290 116.985 115.700 -0.009 0.000 2.580 571 S HA 0.520 4.988 4.470 -0.004 0.000 0.274 571 S C 0.525 174.855 174.600 -0.450 0.000 1.329 571 S CA 0.041 58.140 58.200 -0.169 0.000 1.036 571 S CB 0.640 63.721 63.200 -0.199 0.000 0.919 571 S HN 1.355 nan 8.310 nan 0.000 0.515 572 A N 2.014 124.257 122.820 -0.962 0.000 2.498 572 A HA 0.512 4.830 4.320 -0.004 0.000 0.239 572 A C 0.545 177.525 177.584 -1.007 0.000 1.068 572 A CA 0.049 50.879 52.037 -2.012 0.000 0.766 572 A CB 0.037 17.992 19.000 -1.741 0.000 1.003 572 A HN 0.772 nan 8.150 nan 0.000 0.497 573 T N -0.723 113.351 114.554 -0.801 0.000 2.885 573 T HA 0.441 4.788 4.350 -0.004 0.000 0.322 573 T C 0.638 175.289 174.700 -0.082 0.000 1.387 573 T CA 0.255 62.159 62.100 -0.325 0.000 1.041 573 T CB 0.969 69.662 68.868 -0.292 0.000 1.287 573 T HN 1.236 nan 8.240 nan 0.000 0.491 574 T N 0.320 114.857 114.554 -0.028 0.000 3.129 574 T HA 0.249 4.597 4.350 -0.004 0.000 0.251 574 T C 0.486 175.264 174.700 0.130 0.000 1.117 574 T CA -0.110 62.025 62.100 0.058 0.000 1.034 574 T CB -0.078 68.802 68.868 0.020 0.000 0.968 574 T HN 0.370 nan 8.240 nan 0.000 0.526 575 K N 2.176 122.669 120.400 0.155 0.000 2.155 575 K HA 0.357 4.675 4.320 -0.004 0.000 0.240 575 K C 0.056 176.888 176.600 0.387 0.000 1.193 575 K CA -0.059 56.372 56.287 0.240 0.000 1.104 575 K CB -0.183 32.469 32.500 0.255 0.000 1.558 575 K HN 0.476 nan 8.250 nan 0.000 0.313 576 L N 0.535 121.954 121.223 0.327 0.000 3.298 576 L HA 0.112 4.449 4.340 -0.004 0.000 0.296 576 L C 0.824 177.821 176.870 0.211 0.000 1.237 576 L CA -0.173 54.902 54.840 0.391 0.000 1.038 576 L CB 0.442 42.802 42.059 0.503 0.000 1.423 576 L HN 0.102 nan 8.230 nan 0.000 0.605 577 E N 1.015 121.321 120.200 0.177 0.000 2.097 577 E HA -0.244 4.104 4.350 -0.004 0.000 0.196 577 E C 1.440 178.106 176.600 0.109 0.000 1.000 577 E CA 1.862 58.367 56.400 0.175 0.000 0.804 577 E CB -0.429 29.389 29.700 0.197 0.000 0.740 577 E HN 0.515 nan 8.360 nan 0.000 0.454 578 N N -0.891 117.881 118.700 0.119 0.000 2.289 578 N HA -0.150 4.588 4.740 -0.004 0.000 0.184 578 N C 1.277 176.855 175.510 0.114 0.000 1.016 578 N CA 0.804 53.911 53.050 0.094 0.000 0.872 578 N CB -0.130 38.403 38.487 0.076 0.000 0.973 578 N HN 0.254 nan 8.380 nan 0.000 0.433 579 W N 0.906 122.140 121.300 -0.110 0.000 2.526 579 W HA 0.169 4.826 4.660 -0.004 0.000 0.294 579 W C 1.307 177.689 176.519 -0.229 0.000 1.181 579 W CA 0.385 57.650 57.345 -0.133 0.000 1.373 579 W CB -0.405 28.984 29.460 -0.118 0.000 1.112 579 W HN -0.101 nan 8.180 nan 0.000 0.545 580 L N -0.300 120.560 121.223 -0.604 0.000 2.341 580 L HA 0.157 4.495 4.340 -0.004 0.000 0.214 580 L C 0.367 176.339 176.870 -1.498 0.000 1.115 580 L CA 1.068 55.125 54.840 -1.304 0.000 0.820 580 L CB -1.152 39.948 42.059 -1.598 0.000 0.944 580 L HN -0.131 nan 8.230 nan 0.000 0.452 581 F N 0.041 119.746 119.950 -0.407 0.000 2.577 581 F HA 0.296 4.821 4.527 -0.004 0.000 0.342 581 F C -1.378 174.310 175.800 -0.186 0.000 1.479 581 F CA -1.196 56.614 58.000 -0.316 0.000 1.110 581 F CB 0.460 39.314 39.000 -0.242 0.000 1.306 581 F HN -0.076 nan 8.300 nan 0.000 0.554 582 P HA -0.137 nan 4.420 nan 0.000 0.215 582 P C 0.396 177.718 177.300 0.037 0.000 1.157 582 P CA 1.283 64.357 63.100 -0.044 0.000 0.859 582 P CB 0.238 31.812 31.700 -0.209 0.000 0.786 583 E N 1.236 121.460 120.200 0.040 0.000 2.973 583 E HA 0.003 4.350 4.350 -0.004 0.000 0.279 583 E C 0.468 177.103 176.600 0.057 0.000 1.473 583 E CA -0.026 56.422 56.400 0.078 0.000 1.251 583 E CB -0.888 28.870 29.700 0.096 0.000 1.063 583 E HN 0.049 nan 8.360 nan 0.000 0.685 584 N N -1.201 117.529 118.700 0.049 0.000 2.610 584 N HA 0.133 4.871 4.740 -0.004 0.000 0.307 584 N C -1.658 173.868 175.510 0.026 0.000 1.813 584 N CA 0.067 53.135 53.050 0.029 0.000 0.901 584 N CB 0.221 38.725 38.487 0.029 0.000 1.354 584 N HN 0.593 nan 8.380 nan 0.000 0.491 585 T N -2.760 111.812 114.554 0.031 0.000 2.888 585 T HA 0.696 5.044 4.350 -0.004 0.000 0.288 585 T C -2.717 171.995 174.700 0.020 0.000 1.063 585 T CA -1.751 60.363 62.100 0.023 0.000 1.010 585 T CB 1.241 70.126 68.868 0.029 0.000 1.214 585 T HN -0.117 nan 8.240 nan 0.000 0.533 586 P HA 0.329 nan 4.420 nan 0.000 0.272 586 P C -0.309 177.025 177.300 0.056 0.000 1.223 586 P CA -0.635 62.478 63.100 0.023 0.000 0.784 586 P CB 0.270 31.979 31.700 0.015 0.000 0.923 587 L N 0.894 122.171 121.223 0.092 0.000 2.483 587 L HA 0.194 4.532 4.340 -0.004 0.000 0.276 587 L C 1.020 178.002 176.870 0.188 0.000 1.213 587 L CA -0.323 54.636 54.840 0.198 0.000 0.843 587 L CB -0.076 42.144 42.059 0.268 0.000 1.107 587 L HN 0.446 nan 8.230 nan 0.000 0.487 588 A N 2.004 124.900 122.820 0.127 0.000 2.313 588 A HA 0.133 4.451 4.320 -0.004 0.000 0.261 588 A C 0.710 178.395 177.584 0.170 0.000 1.090 588 A CA -0.439 51.568 52.037 -0.050 0.000 0.807 588 A CB 0.285 18.981 19.000 -0.507 0.000 1.055 588 A HN 0.850 nan 8.150 nan 0.000 0.492 589 D N -0.362 120.097 120.400 0.097 0.000 2.162 589 D HA 0.081 4.718 4.640 -0.004 0.000 0.203 589 D C 0.168 176.622 176.300 0.255 0.000 0.967 589 D CA 1.488 55.592 54.000 0.173 0.000 0.840 589 D CB 0.104 40.957 40.800 0.089 0.000 0.972 589 D HN 0.478 nan 8.370 nan 0.000 0.482 590 I N 0.238 120.886 120.570 0.130 0.000 2.533 590 I HA 0.203 4.371 4.170 -0.004 0.000 0.290 590 I C -1.250 174.849 176.117 -0.030 0.000 1.056 590 I CA -0.847 60.543 61.300 0.149 0.000 1.057 590 I CB 2.001 40.084 38.000 0.139 0.000 1.240 590 I HN -0.254 nan 8.210 nan 0.000 0.423 591 Y N 5.014 125.381 120.300 0.111 0.000 2.335 591 Y HA 0.529 5.077 4.550 -0.004 0.000 0.338 591 Y C -0.157 175.764 175.900 0.036 0.000 0.977 591 Y CA -0.752 57.374 58.100 0.043 0.000 1.114 591 Y CB 1.970 40.370 38.460 -0.101 0.000 1.182 591 Y HN 0.151 nan 8.280 nan 0.000 0.463 592 V N 5.299 125.240 119.914 0.044 0.000 2.378 592 V HA 0.459 4.576 4.120 -0.004 0.000 0.288 592 V C -0.765 175.364 176.094 0.060 0.000 1.016 592 V CA -0.829 61.448 62.300 -0.038 0.000 0.840 592 V CB 1.456 33.049 31.823 -0.383 0.000 0.994 592 V HN 0.490 nan 8.190 nan 0.000 0.431 593 V N 3.970 123.975 119.914 0.151 0.000 2.409 593 V HA 0.797 4.914 4.120 -0.004 0.000 0.291 593 V C 0.568 176.748 176.094 0.142 0.000 1.020 593 V CA -0.379 61.958 62.300 0.060 0.000 0.848 593 V CB 1.840 33.621 31.823 -0.071 0.000 0.990 593 V HN 0.901 nan 8.190 nan 0.000 0.430 594 G N 3.526 112.485 108.800 0.264 0.000 2.470 594 G HA2 0.734 4.691 3.960 -0.004 0.000 0.320 594 G HA3 0.734 4.691 3.960 -0.004 0.000 0.320 594 G C -1.325 173.561 174.900 -0.022 0.000 1.245 594 G CA -0.342 44.904 45.100 0.244 0.000 0.935 594 G HN 0.410 nan 8.290 nan 0.000 0.476 595 F N 0.198 120.231 119.950 0.139 0.000 2.522 595 F HA 0.584 5.108 4.527 -0.004 0.000 0.324 595 F C 0.253 176.017 175.800 -0.060 0.000 1.077 595 F CA -0.804 57.186 58.000 -0.018 0.000 0.944 595 F CB 2.791 41.666 39.000 -0.208 0.000 1.175 595 F HN 0.255 nan 8.300 nan 0.000 0.468 596 Q N 0.316 120.156 119.800 0.066 0.000 2.399 596 Q HA 0.401 4.739 4.340 -0.004 0.000 0.276 596 Q C -0.943 175.022 176.000 -0.059 0.000 1.098 596 Q CA -0.964 54.810 55.803 -0.049 0.000 0.827 596 Q CB 1.677 30.194 28.738 -0.368 0.000 1.386 596 Q HN 0.568 nan 8.270 nan 0.000 0.443 597 E N 0.893 121.122 120.200 0.049 0.000 2.297 597 E HA -0.272 4.076 4.350 -0.004 0.000 0.228 597 E C 0.135 176.741 176.600 0.009 0.000 1.213 597 E CA 0.118 56.555 56.400 0.063 0.000 0.712 597 E CB -1.340 28.393 29.700 0.055 0.000 1.202 597 E HN 0.636 nan 8.360 nan 0.000 0.376 598 I N -0.387 120.189 120.570 0.010 0.000 2.335 598 I HA -0.180 3.988 4.170 -0.004 0.000 0.251 598 I C 1.072 177.231 176.117 0.071 0.000 1.129 598 I CA 1.158 62.461 61.300 0.005 0.000 1.402 598 I CB 0.130 38.147 38.000 0.028 0.000 1.069 598 I HN 0.006 nan 8.210 nan 0.000 0.424 599 V N 1.164 121.119 119.914 0.069 0.000 2.495 599 V HA 0.169 4.286 4.120 -0.004 0.000 0.298 599 V C 0.113 176.252 176.094 0.075 0.000 1.031 599 V CA -0.768 61.574 62.300 0.070 0.000 0.871 599 V CB 1.583 33.445 31.823 0.065 0.000 0.988 599 V HN 0.186 nan 8.190 nan 0.000 0.432 600 Q N 3.723 123.568 119.800 0.075 0.000 2.330 600 Q HA 0.264 4.602 4.340 -0.004 0.000 0.279 600 Q C -0.992 175.062 176.000 0.091 0.000 1.024 600 Q CA -0.024 55.832 55.803 0.088 0.000 0.900 600 Q CB 0.609 29.398 28.738 0.086 0.000 1.221 600 Q HN 0.621 nan 8.270 nan 0.000 0.396 601 L N 3.120 124.410 121.223 0.111 0.000 2.357 601 L HA 0.417 4.754 4.340 -0.004 0.000 0.273 601 L C 0.275 177.196 176.870 0.086 0.000 1.080 601 L CA -0.490 54.406 54.840 0.094 0.000 0.803 601 L CB 1.585 43.705 42.059 0.102 0.000 1.174 601 L HN 0.721 nan 8.230 nan 0.000 0.443 609 A N 1.487 124.332 122.820 0.043 0.000 2.202 609 A HA -0.019 4.298 4.320 -0.004 0.000 0.597 609 A C -0.594 177.019 177.584 0.048 0.000 0.318 609 A CA 0.781 52.847 52.037 0.048 0.000 0.265 609 A CB -0.805 18.221 19.000 0.044 0.000 3.467 609 A HN 0.509 nan 8.150 nan 0.000 0.477 610 D N 4.480 124.913 120.400 0.056 0.000 2.438 610 D HA 0.526 5.164 4.640 -0.004 0.000 0.257 610 D C -1.559 174.779 176.300 0.063 0.000 1.148 610 D CA -1.873 52.159 54.000 0.053 0.000 0.902 610 D CB 1.150 41.982 40.800 0.053 0.000 1.062 610 D HN 0.134 nan 8.370 nan 0.000 0.518 611 P HA -0.068 nan 4.420 nan 0.000 0.218 611 P C 1.107 178.445 177.300 0.063 0.000 1.149 611 P CA 0.934 64.072 63.100 0.063 0.000 0.817 611 P CB 0.380 32.110 31.700 0.050 0.000 0.785 612 A N 0.120 122.968 122.820 0.046 0.000 1.877 612 A HA -0.214 4.104 4.320 -0.004 0.000 0.216 612 A C 2.139 179.743 177.584 0.033 0.000 1.186 612 A CA 1.709 53.765 52.037 0.032 0.000 0.620 612 A CB -1.038 17.972 19.000 0.016 0.000 0.822 612 A HN 0.109 nan 8.150 nan 0.000 0.443 613 K N -0.850 119.578 120.400 0.047 0.000 2.057 613 K HA -0.152 4.166 4.320 -0.004 0.000 0.207 613 K C 2.397 179.088 176.600 0.152 0.000 1.049 613 K CA 1.443 57.765 56.287 0.059 0.000 0.931 613 K CB -0.187 32.367 32.500 0.090 0.000 0.714 613 K HN 0.471 nan 8.250 nan 0.000 0.440 614 R N 1.336 121.940 120.500 0.173 0.000 2.081 614 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 614 R C 2.103 178.533 176.300 0.217 0.000 1.131 614 R CA 1.394 57.629 56.100 0.224 0.000 0.960 614 R CB 0.004 30.404 30.300 0.166 0.000 0.856 614 R HN 0.114 nan 8.270 nan 0.000 0.436 615 R N 0.255 120.836 120.500 0.135 0.000 2.120 615 R HA -0.115 4.222 4.340 -0.004 0.000 0.234 615 R C 2.123 178.475 176.300 0.086 0.000 1.123 615 R CA 1.617 57.786 56.100 0.114 0.000 0.975 615 R CB -0.121 30.222 30.300 0.071 0.000 0.866 615 R HN 0.457 nan 8.270 nan 0.000 0.446 616 E N -0.511 119.696 120.200 0.012 0.000 2.110 616 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 616 E C 1.668 178.198 176.600 -0.116 0.000 0.988 616 E CA 1.158 57.490 56.400 -0.113 0.000 0.804 616 E CB -0.078 29.460 29.700 -0.269 0.000 0.745 616 E HN 0.422 nan 8.360 nan 0.000 0.458 617 W N 1.487 122.763 121.300 -0.041 0.000 2.381 617 W HA -0.110 4.548 4.660 -0.003 0.000 0.301 617 W C 2.218 178.811 176.519 0.123 0.000 1.205 617 W CA 0.680 57.998 57.345 -0.046 0.000 1.285 617 W CB -0.030 29.240 29.460 -0.317 0.000 1.133 617 W HN 0.075 nan 8.180 nan 0.000 0.521 618 E N -0.232 120.219 120.200 0.419 0.000 2.070 618 E HA -0.277 4.070 4.350 -0.004 0.000 0.197 618 E C 2.223 179.012 176.600 0.315 0.000 1.004 618 E CA 1.738 58.406 56.400 0.446 0.000 0.805 618 E CB -0.581 29.321 29.700 0.338 0.000 0.744 618 E HN 0.106 nan 8.360 nan 0.000 0.451 619 S N 0.023 115.831 115.700 0.180 0.000 2.368 619 S HA -0.166 4.302 4.470 -0.004 0.000 0.225 619 S C 2.210 176.839 174.600 0.048 0.000 1.030 619 S CA 1.243 59.501 58.200 0.096 0.000 0.999 619 S CB -0.369 62.853 63.200 0.038 0.000 0.844 619 S HN 0.395 nan 8.310 nan 0.000 0.459 620 C N 0.891 120.213 119.300 0.038 0.000 2.432 620 C HA -0.001 4.456 4.460 -0.004 0.000 0.277 620 C C 2.646 177.648 174.990 0.019 0.000 1.249 620 C CA 0.876 59.904 59.018 0.016 0.000 1.725 620 C CB -1.396 26.343 27.740 -0.002 0.000 2.028 620 C HN 0.522 nan 8.230 nan 0.000 0.477 621 V N 1.236 121.178 119.914 0.047 0.000 2.295 621 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 621 V C 2.535 178.350 176.094 -0.464 0.000 1.049 621 V CA 2.191 64.367 62.300 -0.208 0.000 1.024 621 V CB -0.742 30.947 31.823 -0.224 0.000 0.648 621 V HN 0.579 nan 8.190 nan 0.000 0.447 622 K N 0.071 120.232 120.400 -0.399 0.000 2.063 622 K HA -0.248 4.070 4.320 -0.004 0.000 0.208 622 K C 2.411 178.919 176.600 -0.154 0.000 1.048 622 K CA 1.822 57.930 56.287 -0.298 0.000 0.928 622 K CB -0.172 32.373 32.500 0.075 0.000 0.713 622 K HN 0.281 nan 8.250 nan 0.000 0.442 623 R N 0.210 120.659 120.500 -0.085 0.000 2.073 623 R HA -0.138 4.199 4.340 -0.004 0.000 0.234 623 R C 2.428 178.689 176.300 -0.065 0.000 1.134 623 R CA 1.380 57.450 56.100 -0.049 0.000 0.952 623 R CB -0.313 29.969 30.300 -0.029 0.000 0.850 623 R HN 0.172 nan 8.270 nan 0.000 0.433 624 L N 0.931 122.105 121.223 -0.081 0.000 1.994 624 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 624 L C 2.022 178.872 176.870 -0.034 0.000 1.071 624 L CA 1.671 56.497 54.840 -0.024 0.000 0.745 624 L CB -0.433 41.612 42.059 -0.024 0.000 0.892 624 L HN 0.200 nan 8.230 nan 0.000 0.431 625 L N -0.675 120.419 121.223 -0.216 0.000 2.046 625 L HA -0.236 4.102 4.340 -0.004 0.000 0.208 625 L C 2.250 179.035 176.870 -0.142 0.000 1.077 625 L CA 1.324 55.958 54.840 -0.345 0.000 0.747 625 L CB -0.786 40.800 42.059 -0.789 0.000 0.896 625 L HN 0.400 nan 8.230 nan 0.000 0.432 626 N N 0.294 118.964 118.700 -0.050 0.000 2.270 626 N HA -0.092 4.646 4.740 -0.004 0.000 0.181 626 N C 1.866 177.364 175.510 -0.020 0.000 1.016 626 N CA 1.319 54.391 53.050 0.035 0.000 0.870 626 N CB -0.279 38.230 38.487 0.038 0.000 0.979 626 N HN 0.348 nan 8.380 nan 0.000 0.431 627 G N 1.669 110.432 108.800 -0.061 0.000 2.448 627 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.219 627 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.219 627 G C 1.591 176.412 174.900 -0.132 0.000 1.127 627 G CA 0.620 45.672 45.100 -0.080 0.000 0.766 627 G HN 0.222 nan 8.290 nan 0.000 0.552 628 K N -0.235 120.043 120.400 -0.203 0.000 2.365 628 K HA 0.070 4.387 4.320 -0.004 0.000 0.197 628 K C 0.513 177.038 176.600 -0.126 0.000 1.042 628 K CA 0.035 56.155 56.287 -0.277 0.000 0.987 628 K CB -0.075 32.096 32.500 -0.549 0.000 0.779 628 K HN 0.237 nan 8.250 nan 0.000 0.484 629 C N 3.103 122.379 119.300 -0.040 0.000 2.379 629 C HA 0.123 4.581 4.460 -0.004 0.000 0.476 629 C C 1.750 176.728 174.990 -0.020 0.000 1.068 629 C CA -0.519 58.499 59.018 0.001 0.000 1.406 629 C CB -1.472 26.302 27.740 0.057 0.000 1.496 629 C HN 0.424 nan 8.230 nan 0.000 0.551 630 T N -2.373 112.158 114.554 -0.038 0.000 3.118 630 T HA -0.007 4.340 4.350 -0.004 0.000 0.260 630 T C 0.650 175.335 174.700 -0.026 0.000 1.139 630 T CA 0.472 62.552 62.100 -0.035 0.000 1.085 630 T CB 0.143 68.985 68.868 -0.043 0.000 0.934 630 T HN 0.532 nan 8.240 nan 0.000 0.518 631 S N -0.106 115.580 115.700 -0.023 0.000 2.594 631 S HA 0.604 5.072 4.470 -0.004 0.000 0.296 631 S C 0.515 175.103 174.600 -0.020 0.000 1.124 631 S CA 0.158 58.346 58.200 -0.020 0.000 1.011 631 S CB 0.663 63.851 63.200 -0.021 0.000 1.016 631 S HN 1.097 nan 8.310 nan 0.000 0.485 632 G N 5.466 114.255 108.800 -0.019 0.000 2.641 632 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.254 632 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.254 632 G C -2.696 172.190 174.900 -0.024 0.000 1.315 632 G CA -0.528 44.560 45.100 -0.021 0.000 0.907 632 G HN 0.746 nan 8.290 nan 0.000 0.572 633 P HA 0.456 nan 4.420 nan 0.000 0.269 633 P C 0.826 178.086 177.300 -0.066 0.000 1.215 633 P CA 0.776 63.851 63.100 -0.043 0.000 0.780 633 P CB 0.788 32.456 31.700 -0.052 0.000 0.898 634 G N 0.204 108.973 108.800 -0.051 0.000 3.310 634 G HA2 0.393 4.351 3.960 -0.004 0.000 0.176 634 G HA3 0.393 4.351 3.960 -0.004 0.000 0.176 634 G C -1.256 173.528 174.900 -0.193 0.000 1.307 634 G CA -0.132 44.942 45.100 -0.044 0.000 0.935 634 G HN 0.395 nan 8.290 nan 0.000 0.628 635 Y N -0.737 119.586 120.300 0.039 0.000 2.468 635 Y HA 0.541 5.088 4.550 -0.004 0.000 0.342 635 Y C 0.285 176.268 175.900 0.138 0.000 1.021 635 Y CA -0.780 57.376 58.100 0.093 0.000 1.079 635 Y CB 2.404 40.909 38.460 0.074 0.000 1.226 635 Y HN 0.379 nan 8.280 nan 0.000 0.460 636 V N -0.179 119.913 119.914 0.297 0.000 2.914 636 V HA 0.528 4.646 4.120 -0.004 0.000 0.314 636 V C -0.811 175.422 176.094 0.232 0.000 1.084 636 V CA -1.305 61.133 62.300 0.230 0.000 0.963 636 V CB 1.769 33.644 31.823 0.086 0.000 1.025 636 V HN 0.807 nan 8.190 nan 0.000 0.432 637 Q N 1.547 121.405 119.800 0.096 0.000 2.307 637 Q HA 0.317 4.654 4.340 -0.004 0.000 0.259 637 Q C 0.321 176.185 176.000 -0.226 0.000 0.998 637 Q CA -0.467 55.125 55.803 -0.353 0.000 0.923 637 Q CB 1.480 29.993 28.738 -0.375 0.000 1.196 637 Q HN 0.870 nan 8.270 nan 0.000 0.416 638 L N 4.537 125.601 121.223 -0.265 0.000 2.023 638 L HA 0.117 4.455 4.340 -0.004 0.000 0.205 638 L C 0.432 177.212 176.870 -0.151 0.000 1.073 638 L CA 1.644 56.372 54.840 -0.187 0.000 0.745 638 L CB 0.083 42.001 42.059 -0.234 0.000 0.900 638 L HN 0.745 nan 8.230 nan 0.000 0.435 639 R N -1.502 118.894 120.500 -0.175 0.000 2.753 639 R HA 0.415 4.753 4.340 -0.004 0.000 0.272 639 R C -1.683 174.566 176.300 -0.085 0.000 1.034 639 R CA 0.182 56.229 56.100 -0.089 0.000 0.869 639 R CB 1.309 31.598 30.300 -0.020 0.000 1.264 639 R HN 0.227 nan 8.270 nan 0.000 0.481 640 S N 0.266 115.955 115.700 -0.018 0.000 2.588 640 S HA 0.881 5.349 4.470 -0.004 0.000 0.275 640 S C -0.740 173.900 174.600 0.067 0.000 1.130 640 S CA -0.380 57.839 58.200 0.033 0.000 0.855 640 S CB 2.358 65.588 63.200 0.051 0.000 1.116 640 S HN 0.820 nan 8.310 nan 0.000 0.472 641 G N -0.200 108.655 108.800 0.092 0.000 2.642 641 G HA2 0.674 4.632 3.960 -0.004 0.000 0.293 641 G HA3 0.674 4.632 3.960 -0.004 0.000 0.293 641 G C -1.917 173.039 174.900 0.093 0.000 1.341 641 G CA -0.728 44.423 45.100 0.085 0.000 0.916 641 G HN 0.853 nan 8.290 nan 0.000 0.474 642 Q N -0.462 119.383 119.800 0.076 0.000 2.320 642 Q HA 0.574 4.912 4.340 -0.004 0.000 0.272 642 Q C -2.290 173.747 176.000 0.061 0.000 1.023 642 Q CA -0.800 55.051 55.803 0.081 0.000 0.855 642 Q CB 2.636 31.427 28.738 0.088 0.000 1.367 642 Q HN 0.538 nan 8.270 nan 0.000 0.406 643 L N 5.548 126.810 121.223 0.064 0.000 2.457 643 L HA 0.465 4.802 4.340 -0.004 0.000 0.266 643 L C -0.199 176.709 176.870 0.063 0.000 0.979 643 L CA -0.012 54.858 54.840 0.050 0.000 0.857 643 L CB 1.225 43.306 42.059 0.037 0.000 1.213 643 L HN 0.791 nan 8.230 nan 0.000 0.418 644 V N 3.982 123.929 119.914 0.055 0.000 0.689 644 V HA -0.387 3.730 4.120 -0.004 0.000 0.092 644 V C 1.463 177.603 176.094 0.077 0.000 0.804 644 V CA 1.851 64.186 62.300 0.059 0.000 3.103 644 V CB -1.784 30.071 31.823 0.053 0.000 0.204 644 V HN 0.931 nan 8.190 nan 0.000 0.119 645 G N -0.086 108.770 108.800 0.093 0.000 3.141 645 G HA2 0.340 4.298 3.960 -0.004 0.000 0.218 645 G HA3 0.340 4.298 3.960 -0.004 0.000 0.218 645 G C 0.255 175.227 174.900 0.120 0.000 1.170 645 G CA 0.920 46.081 45.100 0.103 0.000 0.769 645 G HN 0.747 nan 8.290 nan 0.000 0.546 646 T N 1.154 115.786 114.554 0.131 0.000 2.767 646 T HA 0.656 5.004 4.350 -0.004 0.000 0.288 646 T C -0.091 174.688 174.700 0.132 0.000 0.963 646 T CA -0.023 62.160 62.100 0.138 0.000 1.019 646 T CB 1.692 70.647 68.868 0.146 0.000 0.923 646 T HN 0.322 nan 8.240 nan 0.000 0.468 647 A N 3.039 125.962 122.820 0.173 0.000 2.515 647 A HA 0.871 5.188 4.320 -0.004 0.000 0.296 647 A C -1.708 176.001 177.584 0.208 0.000 1.094 647 A CA -0.742 51.409 52.037 0.189 0.000 0.718 647 A CB 1.542 20.678 19.000 0.226 0.000 1.307 647 A HN 0.679 nan 8.150 nan 0.000 0.408 648 L N 2.079 123.411 121.223 0.181 0.000 2.385 648 L HA 0.864 5.202 4.340 -0.004 0.000 0.273 648 L C -0.548 176.429 176.870 0.178 0.000 0.990 648 L CA -0.326 54.626 54.840 0.185 0.000 0.821 648 L CB 1.591 43.741 42.059 0.151 0.000 1.279 648 L HN 0.849 nan 8.230 nan 0.000 0.412 649 M N 4.773 124.486 119.600 0.188 0.000 2.386 649 M HA 0.634 5.112 4.480 -0.004 0.000 0.293 649 M C -1.735 174.577 176.300 0.020 0.000 1.120 649 M CA -0.636 54.713 55.300 0.082 0.000 0.909 649 M CB 2.216 34.927 32.600 0.186 0.000 1.661 649 M HN 0.388 nan 8.290 nan 0.000 0.452 650 I N 3.239 123.700 120.570 -0.182 0.000 2.406 650 I HA 0.564 4.731 4.170 -0.004 0.000 0.290 650 I C -1.492 174.404 176.117 -0.367 0.000 0.999 650 I CA -0.493 60.719 61.300 -0.146 0.000 1.124 650 I CB 1.743 39.687 38.000 -0.093 0.000 1.289 650 I HN 0.642 nan 8.210 nan 0.000 0.441 651 F N 5.080 125.072 119.950 0.069 0.000 2.522 651 F HA 0.645 5.170 4.527 -0.004 0.000 0.324 651 F C 0.303 176.227 175.800 0.206 0.000 1.077 651 F CA -0.677 57.400 58.000 0.128 0.000 0.944 651 F CB 1.781 40.858 39.000 0.128 0.000 1.175 651 F HN 0.517 nan 8.300 nan 0.000 0.468 652 C N -0.210 119.316 119.300 0.377 0.000 3.171 652 C HA 0.691 5.148 4.460 -0.004 0.000 0.308 652 C C -0.806 174.287 174.990 0.173 0.000 1.334 652 C CA -1.646 57.551 59.018 0.299 0.000 1.473 652 C CB 1.430 29.229 27.740 0.097 0.000 1.866 652 C HN 0.866 nan 8.230 nan 0.000 0.465 653 K N 1.080 121.452 120.400 -0.046 0.000 2.355 653 K HA 0.144 4.462 4.320 -0.004 0.000 0.270 653 K C 1.114 177.619 176.600 -0.159 0.000 1.003 653 K CA 0.120 56.169 56.287 -0.396 0.000 0.957 653 K CB 0.768 33.072 32.500 -0.326 0.000 0.939 653 K HN 0.717 nan 8.250 nan 0.000 0.482 654 E N 0.771 120.872 120.200 -0.165 0.000 2.130 654 E HA -0.235 4.113 4.350 -0.004 0.000 0.196 654 E C 1.757 178.317 176.600 -0.066 0.000 0.998 654 E CA 1.833 58.183 56.400 -0.083 0.000 0.806 654 E CB -0.052 29.606 29.700 -0.070 0.000 0.738 654 E HN 0.674 nan 8.360 nan 0.000 0.459 655 S N 0.088 115.745 115.700 -0.070 0.000 2.469 655 S HA -0.128 4.340 4.470 -0.004 0.000 0.238 655 S C 2.033 176.626 174.600 -0.012 0.000 0.998 655 S CA 0.849 59.028 58.200 -0.036 0.000 0.957 655 S CB -0.395 62.789 63.200 -0.027 0.000 0.764 655 S HN 0.280 nan 8.310 nan 0.000 0.514 656 C N 0.879 120.179 119.300 0.001 0.000 2.512 656 C HA 0.349 4.807 4.460 -0.004 0.000 0.276 656 C C 2.525 177.445 174.990 -0.117 0.000 1.368 656 C CA -0.343 58.693 59.018 0.029 0.000 1.755 656 C CB -1.498 26.351 27.740 0.180 0.000 2.008 656 C HN 0.578 nan 8.230 nan 0.000 0.511 657 L N 1.857 123.025 121.223 -0.092 0.000 2.010 657 L HA -0.177 4.161 4.340 -0.004 0.000 0.219 657 L C -0.091 176.696 176.870 -0.137 0.000 1.077 657 L CA 2.092 56.862 54.840 -0.117 0.000 0.773 657 L CB -2.062 39.950 42.059 -0.078 0.000 0.892 657 L HN 0.251 nan 8.230 nan 0.000 0.436 658 P HA -0.114 nan 4.420 nan 0.000 0.221 658 P C 1.437 178.646 177.300 -0.152 0.000 1.145 658 P CA 1.304 64.341 63.100 -0.105 0.000 0.795 658 P CB 0.048 31.706 31.700 -0.071 0.000 0.775 659 S N -0.646 114.897 115.700 -0.262 0.000 2.496 659 S HA 0.089 4.557 4.470 -0.004 0.000 0.224 659 S C 1.108 175.456 174.600 -0.420 0.000 0.996 659 S CA 0.131 58.086 58.200 -0.408 0.000 0.927 659 S CB -0.361 62.347 63.200 -0.820 0.000 0.774 659 S HN 0.134 nan 8.310 nan 0.000 0.524 660 I N 2.629 122.996 120.570 -0.338 0.000 2.352 660 I HA 0.245 4.413 4.170 -0.004 0.000 0.290 660 I C 0.090 176.166 176.117 -0.070 0.000 1.036 660 I CA -0.073 61.118 61.300 -0.182 0.000 1.336 660 I CB 0.605 38.457 38.000 -0.245 0.000 1.407 660 I HN -0.076 nan 8.210 nan 0.000 0.497 661 K N 4.578 124.995 120.400 0.027 0.000 2.466 661 K HA 0.391 4.708 4.320 -0.004 0.000 0.260 661 K C -0.306 176.338 176.600 0.072 0.000 1.011 661 K CA -0.963 55.340 56.287 0.026 0.000 0.871 661 K CB 1.523 34.027 32.500 0.007 0.000 1.404 661 K HN 0.514 nan 8.250 nan 0.000 0.450 662 N N -0.368 118.357 118.700 0.041 0.000 2.727 662 N HA -0.154 4.584 4.740 -0.004 0.000 0.249 662 N C -0.443 175.104 175.510 0.061 0.000 1.048 662 N CA 0.474 53.547 53.050 0.039 0.000 0.714 662 N CB -1.651 36.852 38.487 0.026 0.000 0.959 662 N HN 0.251 nan 8.380 nan 0.000 0.544 663 V N 0.465 120.422 119.914 0.072 0.000 2.521 663 V HA 0.082 4.200 4.120 -0.004 0.000 0.286 663 V C 0.880 177.009 176.094 0.058 0.000 1.034 663 V CA 0.480 62.838 62.300 0.096 0.000 1.045 663 V CB 0.915 32.773 31.823 0.058 0.000 0.974 663 V HN 0.174 nan 8.190 nan 0.000 0.480 664 E N 2.493 122.711 120.200 0.029 0.000 2.317 664 E HA 0.736 5.084 4.350 -0.004 0.000 0.270 664 E C -0.088 176.631 176.600 0.199 0.000 0.885 664 E CA -0.627 55.816 56.400 0.071 0.000 0.760 664 E CB 2.498 32.205 29.700 0.012 0.000 1.227 664 E HN 0.803 nan 8.360 nan 0.000 0.434 665 G N 0.294 109.285 108.800 0.318 0.000 2.574 665 G HA2 0.656 4.614 3.960 -0.004 0.000 0.299 665 G HA3 0.656 4.614 3.960 -0.004 0.000 0.299 665 G C -1.033 174.033 174.900 0.277 0.000 1.298 665 G CA -0.254 45.066 45.100 0.368 0.000 0.952 665 G HN 0.334 nan 8.290 nan 0.000 0.477 666 T N -1.667 112.947 114.554 0.100 0.000 2.718 666 T HA 0.665 5.013 4.350 -0.004 0.000 0.306 666 T C -1.285 173.339 174.700 -0.127 0.000 1.485 666 T CA 0.244 62.285 62.100 -0.099 0.000 0.997 666 T CB 1.485 70.144 68.868 -0.348 0.000 1.504 666 T HN 1.657 nan 8.240 nan 0.000 0.497 667 V N 0.294 120.130 119.914 -0.130 0.000 3.159 667 V HA 1.048 5.166 4.120 -0.004 0.000 0.308 667 V C -1.682 174.334 176.094 -0.129 0.000 1.190 667 V CA -0.981 61.254 62.300 -0.107 0.000 1.037 667 V CB 2.086 33.884 31.823 -0.042 0.000 1.060 667 V HN 0.945 nan 8.190 nan 0.000 0.437 668 K N 2.083 122.415 120.400 -0.112 0.000 2.588 668 K HA 0.462 4.780 4.320 -0.004 0.000 0.250 668 K C -0.762 175.800 176.600 -0.063 0.000 0.972 668 K CA -0.404 55.820 56.287 -0.104 0.000 0.821 668 K CB 1.717 34.126 32.500 -0.152 0.000 1.249 668 K HN 1.118 nan 8.250 nan 0.000 0.442 669 K N 1.736 122.109 120.400 -0.045 0.000 2.126 669 K HA 0.422 4.740 4.320 -0.004 0.000 0.257 669 K C -0.228 176.352 176.600 -0.035 0.000 1.007 669 K CA -0.452 55.819 56.287 -0.025 0.000 0.928 669 K CB 0.772 33.264 32.500 -0.014 0.000 1.013 669 K HN 0.652 nan 8.250 nan 0.000 0.473 670 T N -0.730 113.810 114.554 -0.023 0.000 2.899 670 T HA 0.473 4.821 4.350 -0.004 0.000 0.284 670 T C 0.690 175.388 174.700 -0.004 0.000 1.004 670 T CA -0.382 61.697 62.100 -0.035 0.000 1.043 670 T CB 1.500 70.356 68.868 -0.020 0.000 1.013 670 T HN 0.720 nan 8.240 nan 0.000 0.518 671 G N 1.431 110.246 108.800 0.025 0.000 3.345 671 G HA2 0.551 4.509 3.960 -0.004 0.000 0.202 671 G HA3 0.551 4.509 3.960 -0.004 0.000 0.202 671 G C 0.089 175.075 174.900 0.143 0.000 1.740 671 G CA -0.472 44.682 45.100 0.089 0.000 0.806 671 G HN 0.951 nan 8.290 nan 0.000 0.718 678 N N -0.041 118.651 118.700 -0.014 0.000 2.234 678 N HA 0.166 4.904 4.740 -0.004 0.000 0.227 678 N C -0.055 175.435 175.510 -0.033 0.000 1.151 678 N CA -0.036 53.008 53.050 -0.009 0.000 0.865 678 N CB 1.047 39.536 38.487 0.003 0.000 1.066 678 N HN 0.247 nan 8.380 nan 0.000 0.515 679 K N 0.489 120.860 120.400 -0.048 0.000 2.185 679 K HA 0.795 5.113 4.320 -0.004 0.000 0.240 679 K C 0.836 177.442 176.600 0.010 0.000 0.983 679 K CA -0.575 55.679 56.287 -0.055 0.000 0.873 679 K CB 1.940 34.384 32.500 -0.093 0.000 1.118 679 K HN 0.176 nan 8.250 nan 0.000 0.441 680 G N -0.850 107.986 108.800 0.059 0.000 2.368 680 G HA2 0.425 4.383 3.960 -0.004 0.000 0.269 680 G HA3 0.425 4.383 3.960 -0.004 0.000 0.269 680 G C -1.889 173.068 174.900 0.095 0.000 1.291 680 G CA -0.149 44.985 45.100 0.057 0.000 0.903 680 G HN 0.671 nan 8.290 nan 0.000 0.483 681 A N -1.387 121.451 122.820 0.029 0.000 2.498 681 A HA 0.892 5.210 4.320 -0.004 0.000 0.298 681 A C -1.116 176.435 177.584 -0.056 0.000 1.075 681 A CA -0.504 51.531 52.037 -0.004 0.000 0.714 681 A CB 2.112 21.062 19.000 -0.083 0.000 1.299 681 A HN 1.736 nan 8.150 nan 0.000 0.407 682 V N 0.538 120.417 119.914 -0.058 0.000 2.656 682 V HA 0.822 4.940 4.120 -0.004 0.000 0.307 682 V C 0.157 176.217 176.094 -0.057 0.000 1.051 682 V CA -0.032 62.244 62.300 -0.039 0.000 0.893 682 V CB 1.525 33.362 31.823 0.024 0.000 0.999 682 V HN 1.544 nan 8.190 nan 0.000 0.426 683 A N 5.363 128.169 122.820 -0.023 0.000 2.475 683 A HA 0.975 5.293 4.320 -0.004 0.000 0.301 683 A C -1.266 176.505 177.584 0.311 0.000 1.059 683 A CA -0.522 51.560 52.037 0.075 0.000 0.710 683 A CB 1.538 20.488 19.000 -0.084 0.000 1.288 683 A HN 0.729 nan 8.150 nan 0.000 0.408 684 I N 1.455 122.243 120.570 0.364 0.000 2.569 684 I HA 0.566 4.734 4.170 -0.004 0.000 0.290 684 I C -0.357 175.891 176.117 0.218 0.000 1.088 684 I CA -0.757 60.751 61.300 0.346 0.000 1.047 684 I CB 2.529 40.707 38.000 0.297 0.000 1.237 684 I HN 0.924 nan 8.210 nan 0.000 0.421 685 R N 5.239 125.681 120.500 -0.097 0.000 2.888 685 R HA 0.923 5.261 4.340 -0.004 0.000 0.266 685 R C -1.375 174.940 176.300 0.026 0.000 1.020 685 R CA -0.814 55.094 56.100 -0.320 0.000 0.963 685 R CB 1.347 31.087 30.300 -0.932 0.000 1.197 685 R HN 0.508 nan 8.270 nan 0.000 0.481 686 F N -2.556 117.367 119.950 -0.045 0.000 2.770 686 F HA 0.513 5.038 4.527 -0.003 0.000 0.313 686 F C -1.802 174.044 175.800 0.076 0.000 1.154 686 F CA -1.303 56.709 58.000 0.019 0.000 0.923 686 F CB 1.304 40.343 39.000 0.065 0.000 1.301 686 F HN 0.387 nan 8.300 nan 0.000 0.449 687 D N 1.081 121.654 120.400 0.289 0.000 2.193 687 D HA 0.183 4.821 4.640 -0.004 0.000 0.244 687 D C -1.708 174.814 176.300 0.370 0.000 1.064 687 D CA -0.037 54.084 54.000 0.202 0.000 0.845 687 D CB 2.222 43.081 40.800 0.098 0.000 1.148 687 D HN 0.706 nan 8.370 nan 0.000 0.464 688 Y N 3.351 123.803 120.300 0.252 0.000 2.369 688 Y HA 0.068 4.616 4.550 -0.004 0.000 0.337 688 Y C 0.936 176.914 175.900 0.131 0.000 0.961 688 Y CA -0.198 58.061 58.100 0.265 0.000 1.186 688 Y CB 0.283 38.942 38.460 0.332 0.000 1.139 688 Y HN 0.357 nan 8.280 nan 0.000 0.494 689 E N 1.780 122.020 120.200 0.066 0.000 3.289 689 E HA -0.380 3.968 4.350 -0.004 0.000 0.386 689 E C -0.296 176.349 176.600 0.076 0.000 1.526 689 E CA 1.844 58.286 56.400 0.071 0.000 1.519 689 E CB -0.659 29.126 29.700 0.143 0.000 1.657 689 E HN 0.858 nan 8.360 nan 0.000 0.479 690 D N 1.322 121.762 120.400 0.067 0.000 2.388 690 D HA 0.129 4.766 4.640 -0.004 0.000 0.221 690 D C -0.289 176.019 176.300 0.013 0.000 1.133 690 D CA 0.253 54.270 54.000 0.028 0.000 0.831 690 D CB 0.337 41.142 40.800 0.010 0.000 0.962 690 D HN 0.028 nan 8.370 nan 0.000 0.502 691 T N 0.306 114.891 114.554 0.053 0.000 2.797 691 T HA 0.469 4.817 4.350 -0.004 0.000 0.279 691 T C 0.424 175.116 174.700 -0.015 0.000 0.991 691 T CA -0.588 61.506 62.100 -0.010 0.000 0.979 691 T CB 2.154 71.045 68.868 0.039 0.000 0.943 691 T HN -0.010 nan 8.240 nan 0.000 0.444 692 G N 2.556 111.295 108.800 -0.103 0.000 2.338 692 G HA2 0.595 4.552 3.960 -0.004 0.000 0.298 692 G HA3 0.595 4.552 3.960 -0.004 0.000 0.298 692 G C -1.032 173.803 174.900 -0.109 0.000 1.140 692 G CA -0.428 44.637 45.100 -0.058 0.000 0.860 692 G HN 0.524 nan 8.290 nan 0.000 0.470 693 L N 1.479 122.531 121.223 -0.285 0.000 2.362 693 L HA 0.607 4.944 4.340 -0.004 0.000 0.271 693 L C -0.254 176.120 176.870 -0.827 0.000 1.002 693 L CA -0.735 53.782 54.840 -0.538 0.000 0.818 693 L CB 2.267 43.947 42.059 -0.630 0.000 1.298 693 L HN 0.564 nan 8.230 nan 0.000 0.420 694 C N 3.031 121.773 119.300 -0.931 0.000 2.431 694 C HA 0.752 5.210 4.460 -0.004 0.000 0.321 694 C C -1.111 173.451 174.990 -0.713 0.000 1.202 694 C CA -0.734 57.778 59.018 -0.844 0.000 1.398 694 C CB 0.041 27.153 27.740 -1.047 0.000 2.047 694 C HN 0.599 nan 8.230 nan 0.000 0.465 695 F N 5.908 125.846 119.950 -0.021 0.000 2.482 695 F HA 0.754 5.279 4.527 -0.003 0.000 0.331 695 F C 0.108 175.963 175.800 0.091 0.000 1.115 695 F CA -0.633 57.457 58.000 0.151 0.000 0.955 695 F CB 1.428 40.589 39.000 0.269 0.000 1.136 695 F HN 0.328 nan 8.300 nan 0.000 0.452 696 I N 1.939 122.615 120.570 0.176 0.000 2.499 696 I HA 0.413 4.581 4.170 -0.004 0.000 0.288 696 I C -0.202 175.741 176.117 -0.290 0.000 1.048 696 I CA -0.373 60.822 61.300 -0.176 0.000 1.062 696 I CB 2.318 39.872 38.000 -0.743 0.000 1.238 696 I HN 0.500 nan 8.210 nan 0.000 0.426 697 T N 3.511 117.849 114.554 -0.361 0.000 2.912 697 T HA 0.827 5.175 4.350 -0.004 0.000 0.288 697 T C -0.618 174.051 174.700 -0.051 0.000 1.030 697 T CA -0.236 61.540 62.100 -0.540 0.000 1.020 697 T CB 1.127 69.573 68.868 -0.705 0.000 1.056 697 T HN 0.638 nan 8.240 nan 0.000 0.480 698 S N 1.280 117.092 115.700 0.186 0.000 2.625 698 S HA 0.538 5.006 4.470 -0.004 0.000 0.271 698 S C -1.974 172.872 174.600 0.410 0.000 1.161 698 S CA -0.712 57.709 58.200 0.368 0.000 0.820 698 S CB 1.493 65.097 63.200 0.674 0.000 1.137 698 S HN 0.816 nan 8.310 nan 0.000 0.470 699 H N 1.355 120.575 119.070 0.251 0.000 3.108 699 H HA 0.589 5.142 4.556 -0.004 0.000 0.329 699 H C -1.437 174.004 175.328 0.189 0.000 0.978 699 H CA -0.555 55.615 56.048 0.204 0.000 1.413 699 H CB 0.014 29.849 29.762 0.122 0.000 1.670 699 H HN 0.491 nan 8.280 nan 0.000 0.512 700 L N 2.253 123.717 121.223 0.402 0.000 2.416 700 L HA 0.678 5.016 4.340 -0.004 0.000 0.263 700 L C 0.787 177.688 176.870 0.051 0.000 1.065 700 L CA -1.462 53.486 54.840 0.179 0.000 0.798 700 L CB 0.692 42.860 42.059 0.183 0.000 1.267 700 L HN 0.651 nan 8.230 nan 0.000 0.467 701 A N 0.730 123.546 122.820 -0.008 0.000 2.584 701 A HA 0.371 4.689 4.320 -0.004 0.000 0.239 701 A C 0.304 177.871 177.584 -0.027 0.000 1.043 701 A CA 0.306 52.322 52.037 -0.035 0.000 0.756 701 A CB -0.249 18.733 19.000 -0.030 0.000 0.963 701 A HN 0.757 nan 8.150 nan 0.000 0.511 702 A N 1.862 124.674 122.820 -0.013 0.000 2.271 702 A HA 0.872 5.189 4.320 -0.004 0.000 0.288 702 A C 0.765 178.372 177.584 0.038 0.000 1.094 702 A CA 0.241 52.295 52.037 0.028 0.000 0.828 702 A CB 0.565 19.598 19.000 0.056 0.000 1.091 702 A HN 2.845 nan 8.150 nan 0.000 0.493 703 G N -1.958 106.890 108.800 0.080 0.000 2.402 703 G HA2 0.150 4.108 3.960 -0.004 0.000 0.666 703 G HA3 0.150 4.108 3.960 -0.004 0.000 0.666 703 G C -0.181 174.819 174.900 0.167 0.000 1.402 703 G CA 0.165 45.332 45.100 0.112 0.000 0.920 703 G HN 1.366 nan 8.290 nan 0.000 0.651 704 Y N 0.976 121.316 120.300 0.067 0.000 2.130 704 Y HA 0.003 4.551 4.550 -0.003 0.000 0.287 704 Y C 3.073 179.034 175.900 0.102 0.000 1.124 704 Y CA 3.397 61.549 58.100 0.086 0.000 1.118 704 Y CB -0.100 38.410 38.460 0.084 0.000 0.994 704 Y HN 0.880 nan 8.280 nan 0.000 0.497 705 T N -1.571 112.980 114.554 -0.005 0.000 3.044 705 T HA -0.011 4.337 4.350 -0.004 0.000 0.250 705 T C 0.756 175.391 174.700 -0.108 0.000 1.081 705 T CA 0.223 62.261 62.100 -0.103 0.000 1.040 705 T CB -0.764 68.096 68.868 -0.014 0.000 0.962 705 T HN 0.442 nan 8.240 nan 0.000 0.506 706 N N 2.148 120.798 118.700 -0.083 0.000 3.115 706 N HA -0.030 4.708 4.740 -0.004 0.000 0.305 706 N C 0.763 176.171 175.510 -0.170 0.000 1.305 706 N CA -0.468 52.488 53.050 -0.157 0.000 1.154 706 N CB -0.788 37.646 38.487 -0.087 0.000 1.454 706 N HN 0.724 nan 8.380 nan 0.000 0.551 707 Y N -1.392 118.864 120.300 -0.073 0.000 2.509 707 Y HA 0.112 4.660 4.550 -0.004 0.000 0.293 707 Y C 1.103 177.004 175.900 0.002 0.000 1.133 707 Y CA 0.108 58.169 58.100 -0.065 0.000 1.283 707 Y CB -0.283 38.229 38.460 0.087 0.000 1.001 707 Y HN -0.011 nan 8.280 nan 0.000 0.555 708 D N 1.178 121.343 120.400 -0.393 0.000 2.144 708 D HA -0.201 4.437 4.640 -0.004 0.000 0.199 708 D C 1.953 178.236 176.300 -0.028 0.000 0.984 708 D CA 1.684 55.584 54.000 -0.168 0.000 0.834 708 D CB -0.201 40.458 40.800 -0.235 0.000 0.955 708 D HN 0.711 nan 8.370 nan 0.000 0.465 709 E N 0.615 120.779 120.200 -0.060 0.000 2.106 709 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 709 E C 2.114 178.743 176.600 0.049 0.000 0.984 709 E CA 0.631 57.040 56.400 0.015 0.000 0.806 709 E CB 0.170 29.858 29.700 -0.020 0.000 0.750 709 E HN -0.009 nan 8.360 nan 0.000 0.458 710 R N 0.483 120.961 120.500 -0.036 0.000 2.081 710 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 710 R C 1.823 178.173 176.300 0.084 0.000 1.131 710 R CA 1.961 58.003 56.100 -0.096 0.000 0.960 710 R CB -0.048 29.925 30.300 -0.545 0.000 0.856 710 R HN 0.235 nan 8.270 nan 0.000 0.436 711 D N -1.273 119.232 120.400 0.176 0.000 2.144 711 D HA -0.176 4.462 4.640 -0.004 0.000 0.200 711 D C 1.672 178.071 176.300 0.165 0.000 0.978 711 D CA 1.084 55.207 54.000 0.205 0.000 0.833 711 D CB -0.314 40.608 40.800 0.202 0.000 0.961 711 D HN 0.416 nan 8.370 nan 0.000 0.470 712 H N 0.722 119.821 119.070 0.048 0.000 2.389 712 H HA -0.108 4.445 4.556 -0.004 0.000 0.299 712 H C 0.968 176.300 175.328 0.006 0.000 1.081 712 H CA 1.268 57.329 56.048 0.022 0.000 1.345 712 H CB 0.383 30.143 29.762 -0.003 0.000 1.393 712 H HN -0.039 nan 8.280 nan 0.000 0.520 713 D N 0.220 120.546 120.400 -0.123 0.000 2.123 713 D HA -0.181 4.456 4.640 -0.004 0.000 0.196 713 D C 2.021 178.222 176.300 -0.165 0.000 0.992 713 D CA 1.171 55.070 54.000 -0.168 0.000 0.833 713 D CB -0.783 39.998 40.800 -0.032 0.000 0.954 713 D HN 0.472 nan 8.370 nan 0.000 0.455 714 Y N 1.948 122.120 120.300 -0.213 0.000 2.081 714 Y HA -0.248 4.299 4.550 -0.004 0.000 0.280 714 Y C 2.272 178.062 175.900 -0.183 0.000 1.163 714 Y CA 1.867 59.742 58.100 -0.376 0.000 1.135 714 Y CB -0.185 37.849 38.460 -0.711 0.000 0.970 714 Y HN -0.154 nan 8.280 nan 0.000 0.498 715 R N -0.696 119.609 120.500 -0.324 0.000 2.081 715 R HA -0.136 4.202 4.340 -0.004 0.000 0.235 715 R C 2.206 178.342 176.300 -0.273 0.000 1.131 715 R CA 1.937 57.872 56.100 -0.275 0.000 0.960 715 R CB -0.774 29.513 30.300 -0.022 0.000 0.856 715 R HN 0.339 nan 8.270 nan 0.000 0.436 716 T N 1.347 115.706 114.554 -0.325 0.000 2.720 716 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 716 T C 1.912 176.492 174.700 -0.201 0.000 1.037 716 T CA 1.263 63.198 62.100 -0.276 0.000 1.144 716 T CB -0.122 68.510 68.868 -0.394 0.000 0.864 716 T HN 0.150 nan 8.240 nan 0.000 0.444 717 I N 1.069 121.517 120.570 -0.204 0.000 2.233 717 I HA -0.082 4.086 4.170 -0.004 0.000 0.243 717 I C 2.900 178.893 176.117 -0.206 0.000 1.093 717 I CA 0.966 62.167 61.300 -0.165 0.000 1.380 717 I CB -0.439 37.546 38.000 -0.026 0.000 1.067 717 I HN 0.165 nan 8.210 nan 0.000 0.413 718 A N 0.064 122.758 122.820 -0.210 0.000 1.933 718 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 718 A C 2.449 180.039 177.584 0.009 0.000 1.175 718 A CA 2.261 54.242 52.037 -0.093 0.000 0.628 718 A CB -0.636 18.331 19.000 -0.054 0.000 0.814 718 A HN 0.402 nan 8.150 nan 0.000 0.444 719 S N -0.839 114.842 115.700 -0.032 0.000 2.414 719 S HA 0.065 4.533 4.470 -0.004 0.000 0.227 719 S C 1.920 176.492 174.600 -0.045 0.000 1.022 719 S CA 0.771 58.977 58.200 0.009 0.000 0.958 719 S CB -0.228 62.970 63.200 -0.004 0.000 0.797 719 S HN 0.730 nan 8.310 nan 0.000 0.493 720 G N 0.798 109.537 108.800 -0.102 0.000 2.683 720 G HA2 0.146 4.104 3.960 -0.004 0.000 0.213 720 G HA3 0.146 4.104 3.960 -0.004 0.000 0.213 720 G C 0.272 175.070 174.900 -0.170 0.000 1.142 720 G CA -0.086 44.944 45.100 -0.117 0.000 0.793 720 G HN 0.268 nan 8.290 nan 0.000 0.534 721 L N 2.021 123.098 121.223 -0.244 0.000 2.418 721 L HA 0.435 4.772 4.340 -0.004 0.000 0.274 721 L C -0.249 176.390 176.870 -0.384 0.000 1.135 721 L CA -0.067 54.545 54.840 -0.380 0.000 0.870 721 L CB 0.482 42.239 42.059 -0.502 0.000 1.154 721 L HN 0.036 nan 8.230 nan 0.000 0.462 722 R N 4.546 124.802 120.500 -0.407 0.000 2.533 722 R HA 0.371 4.709 4.340 -0.004 0.000 0.288 722 R C -0.502 175.624 176.300 -0.290 0.000 1.039 722 R CA -0.489 55.455 56.100 -0.259 0.000 0.909 722 R CB 1.366 31.602 30.300 -0.106 0.000 1.195 722 R HN 0.342 nan 8.270 nan 0.000 0.438 723 F N 1.483 121.429 119.950 -0.006 0.000 2.415 723 F HA 0.455 4.979 4.527 -0.004 0.000 0.220 723 F C 1.469 177.275 175.800 0.010 0.000 0.876 723 F CA -0.499 57.506 58.000 0.008 0.000 1.067 723 F CB 0.142 39.161 39.000 0.031 0.000 2.152 723 F HN 0.024 nan 8.300 nan 0.000 0.651 724 R N 0.477 121.127 120.500 0.249 0.000 2.539 724 R HA 0.340 4.678 4.340 -0.004 0.000 0.275 724 R C -0.089 176.268 176.300 0.095 0.000 1.077 724 R CA -0.420 55.755 56.100 0.126 0.000 1.097 724 R CB 0.300 30.657 30.300 0.095 0.000 1.018 724 R HN 0.457 nan 8.270 nan 0.000 0.483 725 R N 0.601 121.137 120.500 0.060 0.000 3.758 725 R HA -0.226 4.112 4.340 -0.004 0.000 0.299 725 R C 0.721 177.049 176.300 0.047 0.000 1.182 725 R CA 0.515 56.641 56.100 0.043 0.000 0.809 725 R CB -2.075 28.246 30.300 0.034 0.000 1.249 725 R HN 1.207 nan 8.270 nan 0.000 0.497 726 G N 0.486 109.319 108.800 0.054 0.000 2.155 726 G HA2 -0.431 3.527 3.960 -0.004 0.000 0.257 726 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.257 726 G C 0.186 175.132 174.900 0.078 0.000 0.983 726 G CA 0.466 45.595 45.100 0.049 0.000 0.676 726 G HN 0.512 nan 8.290 nan 0.000 0.528 727 R N 0.938 121.512 120.500 0.122 0.000 2.538 727 R HA 0.345 4.682 4.340 -0.004 0.000 0.282 727 R C 1.098 177.543 176.300 0.242 0.000 1.009 727 R CA 0.823 57.018 56.100 0.158 0.000 1.063 727 R CB 0.219 30.624 30.300 0.175 0.000 0.945 727 R HN 0.602 nan 8.270 nan 0.000 0.414 728 S N 3.803 119.616 115.700 0.188 0.000 2.738 728 S HA 0.177 4.645 4.470 -0.004 0.000 0.284 728 S C 1.609 176.365 174.600 0.259 0.000 1.146 728 S CA -0.577 57.723 58.200 0.168 0.000 0.997 728 S CB 0.838 64.143 63.200 0.174 0.000 1.081 728 S HN 0.706 nan 8.310 nan 0.000 0.553 729 I N -2.325 118.250 120.570 0.008 0.000 2.761 729 I HA 0.126 4.294 4.170 -0.004 0.000 0.261 729 I C 1.503 177.633 176.117 0.022 0.000 1.198 729 I CA 0.945 62.240 61.300 -0.009 0.000 1.482 729 I CB -0.554 37.185 38.000 -0.435 0.000 1.100 729 I HN 0.534 nan 8.210 nan 0.000 0.445 730 F N 1.977 122.082 119.950 0.260 0.000 2.558 730 F HA 0.056 4.581 4.527 -0.003 0.000 0.298 730 F C 1.146 176.991 175.800 0.076 0.000 1.119 730 F CA 0.555 58.663 58.000 0.181 0.000 1.451 730 F CB -0.784 38.295 39.000 0.132 0.000 1.091 730 F HN 0.093 nan 8.300 nan 0.000 0.563 731 N N 0.095 118.862 118.700 0.111 0.000 3.115 731 N HA 0.064 4.802 4.740 -0.004 0.000 0.305 731 N C -1.056 174.100 175.510 -0.590 0.000 1.305 731 N CA 0.064 53.005 53.050 -0.181 0.000 1.154 731 N CB -0.352 38.005 38.487 -0.217 0.000 1.454 731 N HN 0.311 nan 8.380 nan 0.000 0.551 732 H N -1.839 117.197 119.070 -0.057 0.000 3.012 732 H HA 0.172 4.726 4.556 -0.003 0.000 0.367 732 H C 0.028 175.244 175.328 -0.187 0.000 1.211 732 H CA -0.845 55.118 56.048 -0.142 0.000 1.139 732 H CB 1.332 30.990 29.762 -0.173 0.000 1.838 732 H HN -0.007 nan 8.280 nan 0.000 0.550 733 D N 0.685 120.964 120.400 -0.201 0.000 2.117 733 D HA -0.100 4.537 4.640 -0.004 0.000 0.198 733 D C -0.237 175.792 176.300 -0.453 0.000 0.982 733 D CA 1.634 55.359 54.000 -0.459 0.000 0.828 733 D CB 0.413 40.742 40.800 -0.785 0.000 0.967 733 D HN 0.386 nan 8.370 nan 0.000 0.464 734 Y N -0.073 120.177 120.300 -0.082 0.000 2.391 734 Y HA 0.459 5.007 4.550 -0.003 0.000 0.341 734 Y C -0.352 175.389 175.900 -0.266 0.000 0.965 734 Y CA -1.149 56.856 58.100 -0.159 0.000 1.067 734 Y CB 2.323 40.661 38.460 -0.203 0.000 1.199 734 Y HN -0.387 nan 8.280 nan 0.000 0.450 735 V N 4.194 124.088 119.914 -0.033 0.000 2.588 735 V HA 0.520 4.637 4.120 -0.004 0.000 0.304 735 V C -0.793 175.353 176.094 0.088 0.000 1.042 735 V CA -0.862 61.395 62.300 -0.072 0.000 0.877 735 V CB 1.914 33.803 31.823 0.111 0.000 0.996 735 V HN 0.539 nan 8.190 nan 0.000 0.425 736 V N 3.951 123.889 119.914 0.040 0.000 2.444 736 V HA 0.528 4.646 4.120 -0.004 0.000 0.294 736 V C -1.162 175.333 176.094 0.669 0.000 1.022 736 V CA -0.495 62.021 62.300 0.360 0.000 0.850 736 V CB 2.091 34.065 31.823 0.253 0.000 0.992 736 V HN 0.882 nan 8.190 nan 0.000 0.426 737 W N 8.432 130.075 121.300 0.572 0.000 2.683 737 W HA 0.781 5.439 4.660 -0.004 0.000 0.329 737 W C -1.481 175.407 176.519 0.614 0.000 1.037 737 W CA -1.875 55.769 57.345 0.497 0.000 1.232 737 W CB 1.846 31.512 29.460 0.343 0.000 1.390 737 W HN 0.563 nan 8.180 nan 0.000 0.465 738 F N 2.819 123.283 119.950 0.857 0.000 2.779 738 F HA 0.912 5.436 4.527 -0.004 0.000 0.316 738 F C 0.032 175.916 175.800 0.140 0.000 1.164 738 F CA -0.511 57.669 58.000 0.301 0.000 0.924 738 F CB 1.125 40.252 39.000 0.211 0.000 1.348 738 F HN 0.795 nan 8.300 nan 0.000 0.467 739 G N 0.554 109.244 108.800 -0.183 0.000 2.260 739 G HA2 0.188 4.146 3.960 -0.004 0.000 0.250 739 G HA3 0.188 4.146 3.960 -0.004 0.000 0.250 739 G C -2.181 172.589 174.900 -0.216 0.000 1.340 739 G CA -0.393 44.650 45.100 -0.097 0.000 1.056 739 G HN 0.959 nan 8.290 nan 0.000 0.471 740 D N 0.634 121.022 120.400 -0.021 0.000 2.479 740 D HA 0.509 5.147 4.640 -0.004 0.000 0.218 740 D C 0.770 177.286 176.300 0.358 0.000 1.131 740 D CA -0.700 53.328 54.000 0.047 0.000 0.916 740 D CB -0.143 40.538 40.800 -0.198 0.000 1.022 740 D HN 0.135 nan 8.370 nan 0.000 0.515 741 F N 1.967 122.073 119.950 0.261 0.000 2.661 741 F HA 0.070 4.595 4.527 -0.003 0.000 0.298 741 F C 1.826 177.742 175.800 0.193 0.000 1.137 741 F CA -0.235 57.950 58.000 0.308 0.000 1.454 741 F CB -0.677 38.583 39.000 0.434 0.000 1.103 741 F HN 0.410 nan 8.300 nan 0.000 0.577 742 N N -1.137 117.769 118.700 0.343 0.000 2.863 742 N HA -0.282 4.456 4.740 -0.004 0.000 0.245 742 N C -0.391 175.173 175.510 0.089 0.000 1.001 742 N CA 0.542 53.682 53.050 0.149 0.000 0.901 742 N CB -1.615 36.926 38.487 0.091 0.000 1.124 742 N HN 0.264 nan 8.380 nan 0.000 0.582 743 Y N 0.975 121.402 120.300 0.212 0.000 2.480 743 Y HA 0.178 4.726 4.550 -0.004 0.000 0.338 743 Y C 1.671 177.654 175.900 0.138 0.000 1.220 743 Y CA 0.399 58.596 58.100 0.162 0.000 1.430 743 Y CB 0.601 39.153 38.460 0.153 0.000 1.311 743 Y HN -0.129 nan 8.280 nan 0.000 0.575 744 R N 2.039 122.683 120.500 0.240 0.000 2.943 744 R HA 0.544 4.882 4.340 -0.004 0.000 0.246 744 R C -1.026 175.352 176.300 0.130 0.000 1.201 744 R CA -1.207 54.998 56.100 0.175 0.000 1.056 744 R CB 1.018 31.401 30.300 0.139 0.000 1.243 744 R HN 0.641 nan 8.270 nan 0.000 0.498 745 I N 1.267 121.913 120.570 0.126 0.000 2.304 745 I HA 0.100 4.268 4.170 -0.004 0.000 0.291 745 I C 0.270 176.446 176.117 0.098 0.000 1.018 745 I CA -0.098 61.261 61.300 0.097 0.000 1.260 745 I CB 1.452 39.464 38.000 0.020 0.000 1.390 745 I HN 0.383 nan 8.210 nan 0.000 0.475 746 S N 7.569 123.310 115.700 0.070 0.000 3.544 746 S HA 0.330 4.798 4.470 -0.004 0.000 0.227 746 S C 0.063 174.717 174.600 0.090 0.000 1.387 746 S CA -0.068 58.162 58.200 0.051 0.000 1.182 746 S CB -0.747 62.477 63.200 0.040 0.000 1.243 746 S HN 0.371 nan 8.310 nan 0.000 0.467 747 L N 0.238 121.517 121.223 0.093 0.000 2.250 747 L HA 0.560 4.898 4.340 -0.004 0.000 0.252 747 L C 0.620 177.533 176.870 0.071 0.000 1.054 747 L CA -1.090 53.735 54.840 -0.025 0.000 0.856 747 L CB 1.683 43.619 42.059 -0.204 0.000 1.443 747 L HN 0.166 nan 8.230 nan 0.000 0.427 748 T N -3.713 110.841 114.554 0.001 0.000 2.847 748 T HA 0.154 4.502 4.350 -0.004 0.000 0.279 748 T C 0.767 175.432 174.700 -0.058 0.000 0.984 748 T CA -0.169 61.922 62.100 -0.016 0.000 0.988 748 T CB 0.816 69.691 68.868 0.012 0.000 1.040 748 T HN 0.528 nan 8.240 nan 0.000 0.528 749 Y N 1.709 121.852 120.300 -0.262 0.000 2.165 749 Y HA -0.184 4.364 4.550 -0.004 0.000 0.286 749 Y C 2.556 178.309 175.900 -0.246 0.000 1.155 749 Y CA 2.217 60.089 58.100 -0.380 0.000 1.164 749 Y CB -0.165 37.799 38.460 -0.827 0.000 0.978 749 Y HN 0.754 nan 8.280 nan 0.000 0.513 750 E N 0.255 120.504 120.200 0.081 0.000 2.268 750 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 750 E C 1.619 178.184 176.600 -0.058 0.000 0.995 750 E CA 1.527 57.954 56.400 0.045 0.000 0.836 750 E CB -0.505 29.255 29.700 0.100 0.000 0.763 750 E HN 0.696 nan 8.360 nan 0.000 0.491 751 E N 0.722 120.877 120.200 -0.075 0.000 2.086 751 E HA -0.031 4.317 4.350 -0.004 0.000 0.190 751 E C 2.257 178.782 176.600 -0.125 0.000 0.975 751 E CA 0.808 57.161 56.400 -0.079 0.000 0.813 751 E CB 0.169 29.834 29.700 -0.059 0.000 0.768 751 E HN 0.035 nan 8.360 nan 0.000 0.457 752 V N 0.940 120.731 119.914 -0.205 0.000 2.323 752 V HA -0.193 3.924 4.120 -0.004 0.000 0.244 752 V C 2.326 178.192 176.094 -0.379 0.000 1.041 752 V CA 1.098 63.230 62.300 -0.281 0.000 1.025 752 V CB -0.274 31.330 31.823 -0.365 0.000 0.656 752 V HN 0.111 nan 8.190 nan 0.000 0.451 753 V N 1.260 120.868 119.914 -0.510 0.000 2.287 753 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 753 V C 0.313 176.249 176.094 -0.264 0.000 1.053 753 V CA 2.701 64.694 62.300 -0.511 0.000 1.027 753 V CB -1.872 29.571 31.823 -0.633 0.000 0.646 753 V HN 0.545 nan 8.190 nan 0.000 0.447 754 P HA -0.080 nan 4.420 nan 0.000 0.221 754 P C 1.735 178.980 177.300 -0.092 0.000 1.150 754 P CA 1.231 64.268 63.100 -0.105 0.000 0.800 754 P CB -0.191 31.462 31.700 -0.077 0.000 0.787 755 C N 0.112 119.348 119.300 -0.106 0.000 2.446 755 C HA -0.099 4.359 4.460 -0.004 0.000 0.277 755 C C 2.881 177.843 174.990 -0.048 0.000 1.275 755 C CA 0.719 59.702 59.018 -0.058 0.000 1.727 755 C CB -1.738 26.005 27.740 0.004 0.000 2.010 755 C HN 0.281 nan 8.230 nan 0.000 0.486 756 I N 1.846 122.345 120.570 -0.118 0.000 2.252 756 I HA -0.039 4.129 4.170 -0.004 0.000 0.245 756 I C 2.390 178.506 176.117 -0.003 0.000 1.102 756 I CA 2.161 63.413 61.300 -0.079 0.000 1.385 756 I CB -0.745 37.139 38.000 -0.193 0.000 1.064 756 I HN 0.113 nan 8.210 nan 0.000 0.414 757 A N 0.255 123.066 122.820 -0.014 0.000 1.948 757 A HA -0.265 4.053 4.320 -0.004 0.000 0.220 757 A C 2.249 179.846 177.584 0.021 0.000 1.177 757 A CA 2.183 54.235 52.037 0.024 0.000 0.636 757 A CB -0.894 18.112 19.000 0.010 0.000 0.815 757 A HN 0.753 nan 8.150 nan 0.000 0.449 758 Q N -1.737 118.065 119.800 0.003 0.000 2.320 758 Q HA 0.312 4.649 4.340 -0.004 0.000 0.201 758 Q C 1.001 177.013 176.000 0.021 0.000 0.910 758 Q CA 0.290 56.096 55.803 0.006 0.000 0.946 758 Q CB 0.154 28.883 28.738 -0.015 0.000 1.062 758 Q HN 0.872 nan 8.270 nan 0.000 0.503 759 G N 1.587 110.409 108.800 0.037 0.000 2.153 759 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.252 759 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.252 759 G C 0.165 175.107 174.900 0.069 0.000 0.994 759 G CA -0.013 45.121 45.100 0.056 0.000 0.698 759 G HN 0.101 nan 8.290 nan 0.000 0.521 760 K N 0.829 121.271 120.400 0.070 0.000 3.006 760 K HA 0.403 4.721 4.320 -0.004 0.000 0.262 760 K C 1.937 178.659 176.600 0.203 0.000 1.289 760 K CA -0.342 56.013 56.287 0.113 0.000 1.245 760 K CB -0.355 32.189 32.500 0.073 0.000 1.614 760 K HN 0.479 nan 8.250 nan 0.000 0.322 761 L N -0.479 120.863 121.223 0.197 0.000 2.093 761 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 761 L C 1.917 178.981 176.870 0.323 0.000 1.085 761 L CA 0.965 55.992 54.840 0.311 0.000 0.755 761 L CB -0.465 41.750 42.059 0.260 0.000 0.904 761 L HN 0.239 nan 8.230 nan 0.000 0.435 762 S N -0.734 115.084 115.700 0.196 0.000 2.370 762 S HA -0.247 4.220 4.470 -0.004 0.000 0.226 762 S C 1.881 176.644 174.600 0.272 0.000 1.033 762 S CA 1.467 59.774 58.200 0.179 0.000 1.011 762 S CB -0.440 62.827 63.200 0.112 0.000 0.852 762 S HN 0.443 nan 8.310 nan 0.000 0.457 763 Y N 2.164 122.567 120.300 0.172 0.000 2.163 763 Y HA -0.036 4.512 4.550 -0.004 0.000 0.288 763 Y C 1.866 177.941 175.900 0.291 0.000 1.136 763 Y CA 1.212 59.427 58.100 0.192 0.000 1.147 763 Y CB -0.437 38.105 38.460 0.137 0.000 0.987 763 Y HN 0.126 nan 8.280 nan 0.000 0.509 764 L N -1.193 120.222 121.223 0.321 0.000 2.083 764 L HA -0.214 4.124 4.340 -0.004 0.000 0.209 764 L C 2.286 179.392 176.870 0.393 0.000 1.083 764 L CA 1.396 56.393 54.840 0.262 0.000 0.752 764 L CB -0.743 41.465 42.059 0.248 0.000 0.899 764 L HN 0.260 nan 8.230 nan 0.000 0.433 765 F N 1.326 121.444 119.950 0.281 0.000 2.250 765 F HA -0.212 4.313 4.527 -0.004 0.000 0.301 765 F C 2.291 178.066 175.800 -0.043 0.000 1.077 765 F CA 1.446 59.499 58.000 0.088 0.000 1.348 765 F CB -0.166 38.740 39.000 -0.156 0.000 1.040 765 F HN 0.123 nan 8.300 nan 0.000 0.509 766 E N -1.644 118.493 120.200 -0.105 0.000 2.265 766 E HA -0.224 4.123 4.350 -0.004 0.000 0.196 766 E C 0.988 177.195 176.600 -0.654 0.000 0.996 766 E CA 1.078 57.239 56.400 -0.398 0.000 0.832 766 E CB -0.252 29.181 29.700 -0.445 0.000 0.756 766 E HN 0.537 nan 8.360 nan 0.000 0.491 767 Y N 0.314 120.449 120.300 -0.275 0.000 2.485 767 Y HA 0.112 4.660 4.550 -0.003 0.000 0.260 767 Y C 0.217 175.997 175.900 -0.199 0.000 1.173 767 Y CA -0.594 57.365 58.100 -0.235 0.000 1.252 767 Y CB 0.407 38.736 38.460 -0.218 0.000 1.123 767 Y HN -0.101 nan 8.280 nan 0.000 0.524 768 D N 0.418 120.711 120.400 -0.178 0.000 2.371 768 D HA -0.006 4.632 4.640 -0.004 0.000 0.256 768 D C 0.958 177.106 176.300 -0.254 0.000 1.193 768 D CA 0.365 54.275 54.000 -0.151 0.000 0.881 768 D CB 1.044 41.657 40.800 -0.312 0.000 1.143 768 D HN 0.255 nan 8.370 nan 0.000 0.473 769 Q N 2.222 121.952 119.800 -0.116 0.000 2.084 769 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 769 Q C 1.705 177.531 176.000 -0.289 0.000 0.978 769 Q CA 0.821 56.516 55.803 -0.180 0.000 0.844 769 Q CB -0.090 28.681 28.738 0.056 0.000 0.898 769 Q HN 0.598 nan 8.270 nan 0.000 0.426 770 L N 1.397 122.418 121.223 -0.336 0.000 2.012 770 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 770 L C 1.936 178.523 176.870 -0.471 0.000 1.073 770 L CA 2.152 56.577 54.840 -0.693 0.000 0.748 770 L CB -0.780 40.989 42.059 -0.484 0.000 0.891 770 L HN 0.196 nan 8.230 nan 0.000 0.431 771 N N -0.222 118.216 118.700 -0.437 0.000 2.061 771 N HA -0.300 4.437 4.740 -0.004 0.000 0.193 771 N C 1.990 177.273 175.510 -0.379 0.000 1.030 771 N CA 2.110 54.893 53.050 -0.444 0.000 0.856 771 N CB -0.252 37.684 38.487 -0.918 0.000 1.023 771 N HN 0.433 nan 8.380 nan 0.000 0.424 772 K N -0.419 119.735 120.400 -0.410 0.000 2.009 772 K HA -0.152 4.166 4.320 -0.004 0.000 0.210 772 K C 1.814 178.239 176.600 -0.290 0.000 1.049 772 K CA 1.330 57.409 56.287 -0.346 0.000 0.929 772 K CB -0.031 32.239 32.500 -0.384 0.000 0.714 772 K HN 0.226 nan 8.250 nan 0.000 0.440 773 Q N -0.057 119.556 119.800 -0.311 0.000 2.224 773 Q HA -0.088 4.250 4.340 -0.004 0.000 0.203 773 Q C 2.006 177.871 176.000 -0.226 0.000 0.970 773 Q CA 1.335 56.999 55.803 -0.232 0.000 0.865 773 Q CB -0.078 28.545 28.738 -0.192 0.000 0.922 773 Q HN 0.477 nan 8.270 nan 0.000 0.445 774 M N -0.314 119.135 119.600 -0.252 0.000 2.236 774 M HA -0.045 4.432 4.480 -0.004 0.000 0.266 774 M C 2.092 178.282 176.300 -0.183 0.000 1.070 774 M CA 0.830 56.005 55.300 -0.208 0.000 1.137 774 M CB -0.159 32.327 32.600 -0.189 0.000 1.378 774 M HN 0.110 nan 8.290 nan 0.000 0.426 775 L N 0.050 121.164 121.223 -0.181 0.000 2.079 775 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 775 L C 2.614 179.396 176.870 -0.146 0.000 1.081 775 L CA 1.847 56.594 54.840 -0.155 0.000 0.752 775 L CB -1.114 40.850 42.059 -0.158 0.000 0.896 775 L HN 0.473 nan 8.230 nan 0.000 0.433 776 T N -3.745 110.720 114.554 -0.148 0.000 3.113 776 T HA 0.133 4.480 4.350 -0.004 0.000 0.256 776 T C 1.483 176.105 174.700 -0.131 0.000 1.131 776 T CA 0.534 62.560 62.100 -0.124 0.000 1.074 776 T CB 0.245 69.050 68.868 -0.104 0.000 0.944 776 T HN 0.524 nan 8.240 nan 0.000 0.516 777 G N 1.756 110.457 108.800 -0.165 0.000 2.184 777 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.264 777 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.264 777 G C 0.870 175.667 174.900 -0.172 0.000 0.975 777 G CA 0.585 45.571 45.100 -0.191 0.000 0.642 777 G HN 0.585 nan 8.290 nan 0.000 0.536 778 K N -0.433 119.878 120.400 -0.148 0.000 2.148 778 K HA 0.247 4.565 4.320 -0.004 0.000 0.204 778 K C 1.257 177.722 176.600 -0.226 0.000 1.050 778 K CA 1.537 57.754 56.287 -0.118 0.000 0.942 778 K CB 0.100 32.567 32.500 -0.055 0.000 0.724 778 K HN 0.930 nan 8.250 nan 0.000 0.446 779 V N -3.346 116.337 119.914 -0.384 0.000 2.962 779 V HA 0.374 4.492 4.120 -0.004 0.000 0.313 779 V C -0.362 175.209 176.094 -0.872 0.000 1.099 779 V CA -1.250 60.506 62.300 -0.907 0.000 0.971 779 V CB 0.808 32.201 31.823 -0.717 0.000 1.028 779 V HN 0.332 nan 8.190 nan 0.000 0.430 780 F N 0.557 119.544 119.950 -1.606 0.000 2.970 780 F HA -0.111 4.414 4.527 -0.004 0.000 0.251 780 F C -1.668 174.089 175.800 -0.070 0.000 0.993 780 F CA 0.389 57.937 58.000 -0.753 0.000 0.869 780 F CB -1.802 36.712 39.000 -0.810 0.000 0.762 780 F HN 0.503 nan 8.300 nan 0.000 0.817 781 P HA 0.075 nan 4.420 nan 0.000 0.268 781 P C 0.644 178.022 177.300 0.130 0.000 1.205 781 P CA 0.277 63.312 63.100 -0.107 0.000 0.771 781 P CB 0.445 32.023 31.700 -0.202 0.000 0.858 782 F N -2.099 117.899 119.950 0.080 0.000 2.748 782 F HA -0.249 4.276 4.527 -0.004 0.000 0.370 782 F C 0.440 176.168 175.800 -0.119 0.000 0.620 782 F CA 0.444 58.429 58.000 -0.025 0.000 1.233 782 F CB -2.460 36.499 39.000 -0.068 0.000 1.708 782 F HN 0.152 nan 8.300 nan 0.000 0.298 783 F N 0.432 120.421 119.950 0.065 0.000 2.397 783 F HA 0.601 5.126 4.527 -0.004 0.000 0.331 783 F C 0.837 176.511 175.800 -0.210 0.000 1.090 783 F CA -0.433 57.546 58.000 -0.036 0.000 1.065 783 F CB 1.435 40.461 39.000 0.043 0.000 1.184 783 F HN -0.258 nan 8.300 nan 0.000 0.499 784 S N 0.876 116.411 115.700 -0.276 0.000 2.607 784 S HA 0.487 4.955 4.470 -0.004 0.000 0.303 784 S C -1.125 173.312 174.600 -0.272 0.000 1.086 784 S CA -0.870 57.121 58.200 -0.348 0.000 0.995 784 S CB 2.046 64.904 63.200 -0.570 0.000 1.084 784 S HN 0.625 nan 8.310 nan 0.000 0.507 785 E N 1.203 121.329 120.200 -0.123 0.000 2.272 785 E HA 0.442 4.790 4.350 -0.004 0.000 0.269 785 E C -1.356 175.219 176.600 -0.042 0.000 0.877 785 E CA -0.731 55.624 56.400 -0.074 0.000 0.755 785 E CB 0.982 30.660 29.700 -0.038 0.000 1.192 785 E HN 0.298 nan 8.360 nan 0.000 0.422 786 L N 4.634 125.817 121.223 -0.067 0.000 2.473 786 L HA 0.273 4.611 4.340 -0.004 0.000 0.268 786 L C -2.072 174.801 176.870 0.004 0.000 1.215 786 L CA -1.509 53.331 54.840 -0.001 0.000 0.823 786 L CB -0.066 41.988 42.059 -0.008 0.000 1.099 786 L HN 0.536 nan 8.230 nan 0.000 0.483 787 P HA 0.094 nan 4.420 nan 0.000 0.269 787 P C -0.570 176.562 177.300 -0.280 0.000 1.209 787 P CA 0.163 63.103 63.100 -0.266 0.000 0.776 787 P CB 0.307 31.860 31.700 -0.246 0.000 0.876 788 I N 2.639 122.819 120.570 -0.648 0.000 2.337 788 I HA 0.087 4.255 4.170 -0.004 0.000 0.291 788 I C 1.390 177.069 176.117 -0.729 0.000 1.046 788 I CA 0.153 60.898 61.300 -0.924 0.000 1.324 788 I CB 0.710 37.798 38.000 -1.521 0.000 1.409 788 I HN 0.407 nan 8.210 nan 0.000 0.494 789 T N 2.287 116.549 114.554 -0.488 0.000 3.084 789 T HA 0.257 4.605 4.350 -0.004 0.000 0.270 789 T C 0.014 174.687 174.700 -0.045 0.000 1.008 789 T CA -0.388 61.588 62.100 -0.206 0.000 0.900 789 T CB -0.333 68.491 68.868 -0.072 0.000 1.084 789 T HN 0.315 nan 8.240 nan 0.000 0.538 790 F N 0.286 120.218 119.950 -0.029 0.000 2.483 790 F HA 0.897 5.422 4.527 -0.004 0.000 0.329 790 F C -3.060 172.948 175.800 0.348 0.000 1.064 790 F CA -3.594 54.458 58.000 0.086 0.000 0.986 790 F CB 0.002 38.994 39.000 -0.014 0.000 1.218 790 F HN -0.271 nan 8.300 nan 0.000 0.484 791 P HA 0.252 nan 4.420 nan 0.000 0.272 791 P C -2.702 174.803 177.300 0.343 0.000 1.240 791 P CA -1.304 62.018 63.100 0.371 0.000 0.791 791 P CB -0.039 31.856 31.700 0.324 0.000 0.978 792 P HA -0.048 nan 4.420 nan 0.000 0.261 792 P C 0.822 178.232 177.300 0.183 0.000 1.173 792 P CA 0.825 63.581 63.100 -0.574 0.000 0.760 792 P CB -0.141 31.119 31.700 -0.734 0.000 0.783 793 T N -0.090 114.668 114.554 0.340 0.000 3.107 793 T HA 0.069 4.417 4.350 -0.004 0.000 0.249 793 T C 0.074 175.023 174.700 0.416 0.000 1.096 793 T CA 0.256 62.644 62.100 0.481 0.000 1.012 793 T CB -0.522 68.603 68.868 0.429 0.000 0.977 793 T HN 0.306 nan 8.240 nan 0.000 0.527 794 Y N 1.292 121.587 120.300 -0.007 0.000 2.499 794 Y HA 0.543 5.091 4.550 -0.003 0.000 0.347 794 Y C -0.596 175.138 175.900 -0.278 0.000 0.987 794 Y CA -1.575 56.377 58.100 -0.248 0.000 1.044 794 Y CB 1.458 39.723 38.460 -0.324 0.000 1.245 794 Y HN -0.016 nan 8.280 nan 0.000 0.461 795 K N 3.993 123.783 120.400 -1.016 0.000 4.132 795 K HA -0.143 4.175 4.320 -0.004 0.000 0.335 795 K C -2.217 174.043 176.600 -0.567 0.000 1.113 795 K CA 0.660 56.327 56.287 -1.034 0.000 0.999 795 K CB -1.994 29.755 32.500 -1.253 0.000 1.483 795 K HN 0.614 nan 8.250 nan 0.000 0.434 796 F N 1.443 121.254 119.950 -0.231 0.000 2.422 796 F HA 0.343 4.867 4.527 -0.004 0.000 0.333 796 F C 1.217 176.970 175.800 -0.077 0.000 1.095 796 F CA -0.717 57.163 58.000 -0.201 0.000 1.038 796 F CB 0.951 39.821 39.000 -0.216 0.000 1.156 796 F HN 0.105 nan 8.300 nan 0.000 0.483 797 D N 2.662 123.154 120.400 0.154 0.000 2.455 797 D HA 0.125 4.763 4.640 -0.004 0.000 0.241 797 D C 0.259 176.654 176.300 0.157 0.000 1.138 797 D CA 0.304 54.378 54.000 0.123 0.000 0.877 797 D CB 0.745 41.607 40.800 0.103 0.000 1.187 797 D HN 0.249 nan 8.370 nan 0.000 0.451 798 I N 1.212 121.865 120.570 0.139 0.000 2.683 798 I HA 0.107 4.275 4.170 -0.004 0.000 0.286 798 I C 1.718 177.920 176.117 0.141 0.000 1.175 798 I CA 0.555 61.949 61.300 0.158 0.000 1.429 798 I CB 0.393 38.482 38.000 0.148 0.000 1.371 798 I HN 0.671 nan 8.210 nan 0.000 0.569 799 G N 3.601 112.508 108.800 0.178 0.000 2.176 799 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.253 799 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.253 799 G C 0.265 175.157 174.900 -0.014 0.000 0.979 799 G CA 0.322 45.483 45.100 0.103 0.000 0.641 799 G HN 0.874 nan 8.290 nan 0.000 0.530 800 T N -3.455 111.169 114.554 0.117 0.000 2.888 800 T HA 0.644 4.992 4.350 -0.004 0.000 0.288 800 T C 0.043 174.841 174.700 0.163 0.000 1.063 800 T CA 0.183 62.312 62.100 0.049 0.000 1.010 800 T CB 2.081 70.979 68.868 0.049 0.000 1.214 800 T HN -0.175 nan 8.240 nan 0.000 0.533 801 D N 0.286 120.748 120.400 0.104 0.000 2.328 801 D HA 0.274 4.912 4.640 -0.004 0.000 0.221 801 D C 0.247 176.622 176.300 0.126 0.000 1.072 801 D CA 0.178 54.223 54.000 0.076 0.000 0.850 801 D CB 0.038 40.883 40.800 0.075 0.000 0.922 801 D HN 0.519 nan 8.370 nan 0.000 0.516 802 I N 0.900 121.562 120.570 0.154 0.000 2.353 802 I HA 0.115 4.282 4.170 -0.004 0.000 0.293 802 I C -0.009 176.156 176.117 0.080 0.000 0.992 802 I CA -0.792 60.587 61.300 0.131 0.000 1.268 802 I CB 0.793 38.863 38.000 0.116 0.000 1.387 802 I HN -0.200 nan 8.210 nan 0.000 0.478 803 Y N 3.172 123.494 120.300 0.036 0.000 2.346 803 Y HA 0.005 4.553 4.550 -0.004 0.000 0.330 803 Y C 0.808 176.714 175.900 0.011 0.000 1.178 803 Y CA -0.211 57.789 58.100 -0.165 0.000 1.331 803 Y CB 0.276 38.525 38.460 -0.352 0.000 1.253 803 Y HN 0.522 nan 8.280 nan 0.000 0.529 804 D N 1.833 122.304 120.400 0.119 0.000 6.725 804 D HA -0.172 4.465 4.640 -0.004 0.000 0.164 804 D C 0.855 177.251 176.300 0.160 0.000 1.245 804 D CA 1.073 55.133 54.000 0.100 0.000 0.790 804 D CB 0.152 40.961 40.800 0.014 0.000 1.490 804 D HN 0.699 nan 8.370 nan 0.000 0.862 805 T N -0.074 114.546 114.554 0.110 0.000 3.145 805 T HA 0.163 4.510 4.350 -0.004 0.000 0.255 805 T C 0.948 175.662 174.700 0.022 0.000 1.039 805 T CA -0.001 62.149 62.100 0.085 0.000 0.928 805 T CB -0.164 68.758 68.868 0.091 0.000 1.029 805 T HN 0.317 nan 8.240 nan 0.000 0.554 806 S N 1.845 117.552 115.700 0.012 0.000 2.608 806 S HA 0.091 4.558 4.470 -0.004 0.000 0.261 806 S C 1.318 175.894 174.600 -0.041 0.000 1.314 806 S CA -0.084 58.113 58.200 -0.006 0.000 0.992 806 S CB 0.724 63.928 63.200 0.006 0.000 0.935 806 S HN 0.455 nan 8.310 nan 0.000 0.564 807 D N 0.637 121.007 120.400 -0.049 0.000 2.219 807 D HA -0.151 4.487 4.640 -0.004 0.000 0.205 807 D C 1.293 177.541 176.300 -0.087 0.000 0.970 807 D CA 0.803 54.750 54.000 -0.089 0.000 0.851 807 D CB -0.153 40.605 40.800 -0.068 0.000 0.943 807 D HN 0.431 nan 8.370 nan 0.000 0.488 808 K N -0.080 120.298 120.400 -0.038 0.000 2.009 808 K HA -0.226 4.092 4.320 -0.004 0.000 0.210 808 K C 1.084 177.691 176.600 0.012 0.000 1.049 808 K CA 1.391 57.670 56.287 -0.014 0.000 0.929 808 K CB -0.833 31.673 32.500 0.009 0.000 0.714 808 K HN 0.521 nan 8.250 nan 0.000 0.440 809 H N -0.245 118.683 119.070 -0.235 0.000 3.022 809 H HA -0.116 4.438 4.556 -0.004 0.000 0.258 809 H C -0.694 174.503 175.328 -0.219 0.000 1.212 809 H CA 0.028 55.781 56.048 -0.492 0.000 1.126 809 H CB -0.381 29.074 29.762 -0.511 0.000 1.267 809 H HN 0.098 nan 8.280 nan 0.000 0.345 810 R N 0.631 121.104 120.500 -0.045 0.000 2.570 810 R HA 0.132 4.470 4.340 -0.004 0.000 0.277 810 R C 0.482 176.800 176.300 0.030 0.000 1.039 810 R CA 0.058 56.149 56.100 -0.015 0.000 1.065 810 R CB 0.632 30.922 30.300 -0.017 0.000 0.964 810 R HN 0.014 nan 8.270 nan 0.000 0.428 811 V N 6.301 126.212 119.914 -0.005 0.000 2.572 811 V HA 0.059 4.176 4.120 -0.004 0.000 0.291 811 V C -1.693 174.354 176.094 -0.079 0.000 1.039 811 V CA -1.224 61.051 62.300 -0.041 0.000 1.055 811 V CB 0.689 32.487 31.823 -0.041 0.000 0.969 811 V HN 0.582 nan 8.190 nan 0.000 0.482 812 P HA 0.370 nan 4.420 nan 0.000 0.269 812 P C -0.550 176.628 177.300 -0.203 0.000 1.217 812 P CA 0.299 63.158 63.100 -0.402 0.000 0.783 812 P CB 0.575 31.694 31.700 -0.969 0.000 0.898 813 A N 1.451 124.211 122.820 -0.099 0.000 2.608 813 A HA 0.438 4.756 4.320 -0.004 0.000 0.292 813 A C -1.623 175.971 177.584 0.017 0.000 1.066 813 A CA -0.637 51.386 52.037 -0.022 0.000 0.676 813 A CB 0.886 20.001 19.000 0.190 0.000 1.277 813 A HN 0.456 nan 8.150 nan 0.000 0.413 814 W N 3.137 124.534 121.300 0.162 0.000 1.738 814 W HA 0.225 4.882 4.660 -0.003 0.000 0.399 814 W C 1.126 177.766 176.519 0.203 0.000 0.744 814 W CA 0.448 57.906 57.345 0.189 0.000 1.695 814 W CB 0.106 29.652 29.460 0.143 0.000 1.820 814 W HN 0.972 nan 8.180 nan 0.000 0.262 815 T N -3.037 111.730 114.554 0.354 0.000 2.904 815 T HA -0.097 4.251 4.350 -0.004 0.000 0.267 815 T C 0.375 175.239 174.700 0.274 0.000 1.059 815 T CA 0.814 63.074 62.100 0.266 0.000 1.137 815 T CB 0.173 69.097 68.868 0.093 0.000 0.879 815 T HN 0.063 nan 8.240 nan 0.000 0.467 816 D N 1.888 122.473 120.400 0.309 0.000 2.280 816 D HA 0.558 5.196 4.640 -0.004 0.000 0.243 816 D C -0.149 176.263 176.300 0.187 0.000 1.129 816 D CA -0.180 53.941 54.000 0.201 0.000 0.848 816 D CB 1.579 42.529 40.800 0.251 0.000 1.107 816 D HN 0.296 nan 8.370 nan 0.000 0.471 817 R N 1.324 121.804 120.500 -0.032 0.000 2.739 817 R HA 0.620 4.958 4.340 -0.004 0.000 0.271 817 R C -0.873 175.437 176.300 0.016 0.000 1.010 817 R CA -0.672 55.465 56.100 0.062 0.000 0.897 817 R CB 2.142 32.456 30.300 0.023 0.000 1.236 817 R HN 0.332 nan 8.270 nan 0.000 0.466 818 I N 3.246 123.926 120.570 0.184 0.000 2.478 818 I HA 0.393 4.561 4.170 -0.004 0.000 0.287 818 I C -0.943 175.213 176.117 0.065 0.000 1.042 818 I CA -0.531 60.860 61.300 0.153 0.000 1.067 818 I CB 1.534 39.583 38.000 0.081 0.000 1.233 818 I HN 0.240 nan 8.210 nan 0.000 0.431 819 L N 6.635 127.991 121.223 0.222 0.000 2.342 819 L HA 0.621 4.959 4.340 -0.004 0.000 0.271 819 L C -1.105 176.097 176.870 0.554 0.000 1.008 819 L CA -1.029 53.954 54.840 0.238 0.000 0.818 819 L CB 1.936 43.981 42.059 -0.024 0.000 1.296 819 L HN 0.514 nan 8.230 nan 0.000 0.427 820 Y N -0.092 120.456 120.300 0.413 0.000 2.553 820 Y HA 0.763 5.311 4.550 -0.004 0.000 0.347 820 Y C -1.010 174.918 175.900 0.047 0.000 1.019 820 Y CA -1.208 57.045 58.100 0.256 0.000 1.032 820 Y CB 1.622 40.048 38.460 -0.056 0.000 1.284 820 Y HN 0.487 nan 8.280 nan 0.000 0.466 821 R N 2.323 122.745 120.500 -0.129 0.000 2.575 821 R HA 0.670 5.007 4.340 -0.004 0.000 0.293 821 R C -0.612 175.687 176.300 -0.000 0.000 0.983 821 R CA -0.110 55.761 56.100 -0.382 0.000 0.887 821 R CB 1.567 31.288 30.300 -0.965 0.000 1.184 821 R HN 1.504 nan 8.270 nan 0.000 0.445 822 G N 2.394 111.244 108.800 0.083 0.000 2.479 822 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.686 822 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.686 822 G C -0.663 174.431 174.900 0.324 0.000 1.295 822 G CA -0.848 44.378 45.100 0.209 0.000 0.922 822 G HN 0.530 nan 8.290 nan 0.000 0.582 823 E N 0.414 120.838 120.200 0.374 0.000 2.651 823 E HA 0.156 4.504 4.350 -0.004 0.000 0.236 823 E C 1.228 177.901 176.600 0.122 0.000 1.422 823 E CA 0.106 56.683 56.400 0.295 0.000 1.534 823 E CB -0.433 29.425 29.700 0.263 0.000 1.381 823 E HN 0.429 nan 8.360 nan 0.000 0.435 824 L N 0.080 121.245 121.223 -0.097 0.000 2.452 824 L HA 0.126 4.464 4.340 -0.004 0.000 0.267 824 L C 0.408 177.151 176.870 -0.210 0.000 1.188 824 L CA -0.474 54.110 54.840 -0.426 0.000 0.821 824 L CB 0.830 42.519 42.059 -0.617 0.000 1.102 824 L HN -0.139 nan 8.230 nan 0.000 0.470 825 V N 3.679 123.513 119.914 -0.134 0.000 2.318 825 V HA 0.258 4.376 4.120 -0.004 0.000 0.271 825 V C -1.975 174.090 176.094 -0.049 0.000 1.030 825 V CA -1.510 60.750 62.300 -0.068 0.000 0.844 825 V CB 1.031 32.864 31.823 0.018 0.000 1.015 825 V HN 0.591 nan 8.190 nan 0.000 0.460 826 P HA 0.348 nan 4.420 nan 0.000 0.278 826 P C -0.572 176.529 177.300 -0.331 0.000 1.238 826 P CA 0.045 62.962 63.100 -0.306 0.000 0.794 826 P CB 2.006 33.513 31.700 -0.323 0.000 0.955 827 H N -0.412 118.462 119.070 -0.327 0.000 2.269 827 H HA 0.255 4.808 4.556 -0.004 0.000 0.216 827 H C 0.446 175.672 175.328 -0.169 0.000 0.985 827 H CA 0.684 56.618 56.048 -0.190 0.000 1.274 827 H CB 0.045 29.720 29.762 -0.145 0.000 1.283 827 H HN 0.320 nan 8.280 nan 0.000 0.491 828 S N -0.433 115.228 115.700 -0.066 0.000 2.638 828 S HA 0.432 4.900 4.470 -0.004 0.000 0.298 828 S C -1.447 173.035 174.600 -0.196 0.000 1.111 828 S CA -0.627 57.520 58.200 -0.088 0.000 1.027 828 S CB 1.577 64.791 63.200 0.024 0.000 1.064 828 S HN 0.414 nan 8.310 nan 0.000 0.525 829 Y N 1.296 121.376 120.300 -0.367 0.000 2.278 829 Y HA 0.313 4.861 4.550 -0.003 0.000 0.328 829 Y C -1.314 174.359 175.900 -0.379 0.000 1.166 829 Y CA -0.583 57.288 58.100 -0.381 0.000 1.211 829 Y CB 0.511 38.900 38.460 -0.120 0.000 1.167 829 Y HN 0.519 nan 8.280 nan 0.000 0.434 830 Q N 2.543 121.836 119.800 -0.845 0.000 2.511 830 Q HA 0.419 4.757 4.340 -0.004 0.000 0.289 830 Q C -1.042 174.243 176.000 -1.191 0.000 1.021 830 Q CA -0.658 54.603 55.803 -0.902 0.000 0.785 830 Q CB 2.495 30.907 28.738 -0.544 0.000 1.472 830 Q HN 0.720 nan 8.270 nan 0.000 0.411 831 S N -0.889 114.139 115.700 -1.120 0.000 2.690 831 S HA 0.849 5.317 4.470 -0.004 0.000 0.291 831 S C -0.244 174.179 174.600 -0.294 0.000 1.138 831 S CA -0.548 57.218 58.200 -0.724 0.000 1.013 831 S CB 1.464 64.336 63.200 -0.547 0.000 1.053 831 S HN 0.280 nan 8.310 nan 0.000 0.539 832 V N 1.894 121.664 119.914 -0.240 0.000 2.823 832 V HA 0.505 4.622 4.120 -0.004 0.000 0.312 832 V C -2.632 173.276 176.094 -0.310 0.000 1.072 832 V CA -2.168 60.045 62.300 -0.145 0.000 0.937 832 V CB 2.187 34.017 31.823 0.012 0.000 1.013 832 V HN 0.834 nan 8.190 nan 0.000 0.430 833 P HA 0.337 nan 4.420 nan 0.000 0.252 833 P C -0.852 176.108 177.300 -0.568 0.000 1.727 833 P CA 0.165 62.972 63.100 -0.489 0.000 1.134 833 P CB -0.073 31.490 31.700 -0.228 0.000 1.876 834 L N 2.207 123.007 121.223 -0.704 0.000 2.334 834 L HA 0.396 4.734 4.340 -0.004 0.000 0.273 834 L C 0.320 176.728 176.870 -0.769 0.000 1.013 834 L CA -0.789 53.677 54.840 -0.625 0.000 0.816 834 L CB 1.740 43.469 42.059 -0.549 0.000 1.278 834 L HN 0.267 nan 8.230 nan 0.000 0.431 835 Y N 0.119 120.091 120.300 -0.546 0.000 2.682 835 Y HA 0.169 4.717 4.550 -0.004 0.000 0.251 835 Y C 1.089 176.939 175.900 -0.082 0.000 1.172 835 Y CA -0.430 57.496 58.100 -0.289 0.000 1.186 835 Y CB 0.022 38.346 38.460 -0.226 0.000 1.216 835 Y HN 0.465 nan 8.280 nan 0.000 0.540 836 Y N -1.194 119.256 120.300 0.250 0.000 2.439 836 Y HA -0.043 4.504 4.550 -0.004 0.000 0.292 836 Y C 1.616 177.614 175.900 0.164 0.000 1.130 836 Y CA 0.439 58.661 58.100 0.204 0.000 1.254 836 Y CB 0.305 38.898 38.460 0.222 0.000 1.000 836 Y HN 0.026 nan 8.280 nan 0.000 0.554 837 S N -0.368 115.525 115.700 0.321 0.000 2.709 837 S HA 0.138 4.606 4.470 -0.004 0.000 0.302 837 S C 0.147 174.915 174.600 0.280 0.000 1.127 837 S CA -0.599 57.758 58.200 0.262 0.000 0.905 837 S CB 0.999 64.329 63.200 0.217 0.000 1.151 837 S HN 0.310 nan 8.310 nan 0.000 0.510 838 D N -0.086 120.506 120.400 0.320 0.000 2.340 838 D HA 0.141 4.779 4.640 -0.004 0.000 0.220 838 D C 0.007 176.544 176.300 0.395 0.000 1.039 838 D CA 0.542 54.724 54.000 0.302 0.000 0.866 838 D CB -0.406 40.520 40.800 0.211 0.000 0.913 838 D HN 0.423 nan 8.370 nan 0.000 0.523 839 H N -0.505 118.769 119.070 0.340 0.000 2.679 839 H HA 0.524 5.078 4.556 -0.004 0.000 0.367 839 H C 0.102 175.572 175.328 0.237 0.000 1.162 839 H CA -0.763 55.512 56.048 0.378 0.000 1.181 839 H CB 1.297 31.259 29.762 0.333 0.000 1.693 839 H HN -0.252 nan 8.280 nan 0.000 0.538 840 R N 2.467 123.120 120.500 0.256 0.000 2.457 840 R HA 0.288 4.626 4.340 -0.004 0.000 0.284 840 R C -2.481 173.662 176.300 -0.262 0.000 1.024 840 R CA -1.893 54.114 56.100 -0.154 0.000 1.025 840 R CB 0.692 30.858 30.300 -0.223 0.000 1.063 840 R HN 0.522 nan 8.270 nan 0.000 0.493 841 P HA 0.343 nan 4.420 nan 0.000 0.278 841 P C -0.391 176.602 177.300 -0.512 0.000 1.258 841 P CA -0.324 62.148 63.100 -1.046 0.000 0.811 841 P CB 0.830 31.048 31.700 -2.469 0.000 1.063 842 I N -1.701 118.745 120.570 -0.207 0.000 3.174 842 I HA 0.780 4.948 4.170 -0.004 0.000 0.313 842 I C -1.211 175.040 176.117 0.224 0.000 1.155 842 I CA -1.505 59.722 61.300 -0.122 0.000 0.977 842 I CB 2.299 40.150 38.000 -0.250 0.000 1.248 842 I HN 0.445 nan 8.210 nan 0.000 0.453 843 Y N 1.310 121.567 120.300 -0.072 0.000 2.638 843 Y HA 0.949 5.497 4.550 -0.004 0.000 0.335 843 Y C -1.317 174.420 175.900 -0.271 0.000 1.155 843 Y CA -1.071 56.890 58.100 -0.233 0.000 1.046 843 Y CB 1.215 39.388 38.460 -0.479 0.000 1.303 843 Y HN 0.950 nan 8.280 nan 0.000 0.460 844 A N 1.107 123.688 122.820 -0.398 0.000 2.539 844 A HA 0.838 5.156 4.320 -0.004 0.000 0.296 844 A C -0.926 176.288 177.584 -0.618 0.000 1.073 844 A CA -0.349 51.400 52.037 -0.480 0.000 0.700 844 A CB 1.413 20.161 19.000 -0.419 0.000 1.296 844 A HN 1.277 nan 8.150 nan 0.000 0.405 845 T N -1.123 113.031 114.554 -0.666 0.000 2.887 845 T HA 0.822 5.170 4.350 -0.004 0.000 0.288 845 T C -0.955 173.279 174.700 -0.776 0.000 1.021 845 T CA -0.499 61.277 62.100 -0.540 0.000 1.000 845 T CB 1.065 69.807 68.868 -0.210 0.000 1.034 845 T HN 0.550 nan 8.240 nan 0.000 0.467 846 Y N -0.777 119.451 120.300 -0.119 0.000 2.588 846 Y HA 0.595 5.143 4.550 -0.003 0.000 0.343 846 Y C -0.010 175.815 175.900 -0.126 0.000 1.065 846 Y CA -1.175 56.852 58.100 -0.121 0.000 1.038 846 Y CB 2.224 40.560 38.460 -0.206 0.000 1.297 846 Y HN 0.677 nan 8.280 nan 0.000 0.467 847 E N 1.061 121.303 120.200 0.070 0.000 2.187 847 E HA 0.765 5.113 4.350 -0.004 0.000 0.268 847 E C -1.352 175.190 176.600 -0.097 0.000 0.896 847 E CA -1.024 55.362 56.400 -0.024 0.000 0.766 847 E CB 1.955 31.662 29.700 0.013 0.000 1.142 847 E HN 0.627 nan 8.360 nan 0.000 0.408 848 A N 3.973 126.704 122.820 -0.148 0.000 2.311 848 A HA 0.265 4.582 4.320 -0.004 0.000 0.306 848 A C -0.469 177.078 177.584 -0.061 0.000 1.189 848 A CA -0.766 51.091 52.037 -0.300 0.000 0.791 848 A CB 0.708 19.509 19.000 -0.330 0.000 1.172 848 A HN 0.647 nan 8.150 nan 0.000 0.481 849 N N 2.575 121.313 118.700 0.062 0.000 2.475 849 N HA 0.237 4.975 4.740 -0.004 0.000 0.267 849 N C -1.137 174.521 175.510 0.247 0.000 1.169 849 N CA 0.106 53.257 53.050 0.168 0.000 0.947 849 N CB 0.398 39.012 38.487 0.211 0.000 1.061 849 N HN 0.428 nan 8.380 nan 0.000 0.466 850 I N 3.284 123.939 120.570 0.142 0.000 2.493 850 I HA 0.316 4.484 4.170 -0.004 0.000 0.298 850 I C -0.400 175.734 176.117 0.028 0.000 0.998 850 I CA -0.877 60.493 61.300 0.117 0.000 1.137 850 I CB 1.959 40.003 38.000 0.073 0.000 1.310 850 I HN 0.189 nan 8.210 nan 0.000 0.445 851 V N 6.146 126.038 119.914 -0.036 0.000 2.487 851 V HA 0.470 4.588 4.120 -0.004 0.000 0.298 851 V C -0.223 175.818 176.094 -0.090 0.000 1.028 851 V CA -1.004 61.154 62.300 -0.237 0.000 0.860 851 V CB 1.688 33.332 31.823 -0.299 0.000 0.991 851 V HN 0.610 nan 8.190 nan 0.000 0.427 852 K N 3.969 124.312 120.400 -0.095 0.000 2.339 852 K HA 0.662 4.979 4.320 -0.004 0.000 0.264 852 K C -1.407 175.188 176.600 -0.009 0.000 0.986 852 K CA -0.422 55.857 56.287 -0.014 0.000 0.866 852 K CB 1.659 34.169 32.500 0.017 0.000 1.103 852 K HN 0.517 nan 8.250 nan 0.000 0.441 853 V N 3.818 123.751 119.914 0.031 0.000 2.370 853 V HA 0.077 4.195 4.120 -0.004 0.000 0.279 853 V C -0.082 176.071 176.094 0.098 0.000 1.029 853 V CA -0.834 61.529 62.300 0.105 0.000 0.870 853 V CB 1.337 33.235 31.823 0.125 0.000 0.984 853 V HN 0.774 nan 8.190 nan 0.000 0.451 854 D N 5.040 125.524 120.400 0.141 0.000 2.383 854 D HA 0.100 4.738 4.640 -0.004 0.000 0.245 854 D C 1.345 177.678 176.300 0.055 0.000 1.263 854 D CA -0.252 53.803 54.000 0.093 0.000 0.936 854 D CB 0.656 41.526 40.800 0.118 0.000 1.053 854 D HN 0.327 nan 8.370 nan 0.000 0.507 855 R N 2.807 123.312 120.500 0.008 0.000 2.096 855 R HA -0.142 4.196 4.340 -0.004 0.000 0.235 855 R C 1.742 178.002 176.300 -0.067 0.000 1.127 855 R CA 0.689 56.760 56.100 -0.048 0.000 0.968 855 R CB -0.254 30.019 30.300 -0.045 0.000 0.861 855 R HN 0.615 nan 8.270 nan 0.000 0.440 856 E N 1.091 121.271 120.200 -0.032 0.000 2.017 856 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 856 E C 1.969 178.552 176.600 -0.028 0.000 0.997 856 E CA 1.172 57.555 56.400 -0.028 0.000 0.804 856 E CB 0.053 29.748 29.700 -0.009 0.000 0.757 856 E HN 0.145 nan 8.360 nan 0.000 0.448 857 K N 0.723 121.123 120.400 -0.001 0.000 2.152 857 K HA -0.207 4.111 4.320 -0.004 0.000 0.206 857 K C 2.222 178.795 176.600 -0.043 0.000 1.048 857 K CA 1.394 57.694 56.287 0.021 0.000 0.933 857 K CB -0.022 32.533 32.500 0.091 0.000 0.721 857 K HN -0.043 nan 8.250 nan 0.000 0.447 858 K N 0.706 121.002 120.400 -0.173 0.000 2.062 858 K HA -0.120 4.198 4.320 -0.004 0.000 0.205 858 K C 2.109 178.542 176.600 -0.279 0.000 1.051 858 K CA 0.996 56.977 56.287 -0.509 0.000 0.941 858 K CB 0.046 32.045 32.500 -0.835 0.000 0.719 858 K HN -0.091 nan 8.250 nan 0.000 0.440 859 K N 1.164 121.460 120.400 -0.173 0.000 2.211 859 K HA -0.083 4.235 4.320 -0.004 0.000 0.203 859 K C 1.960 178.557 176.600 -0.005 0.000 1.050 859 K CA 0.867 57.093 56.287 -0.102 0.000 0.945 859 K CB -0.060 32.375 32.500 -0.109 0.000 0.732 859 K HN 0.238 nan 8.250 nan 0.000 0.451 860 I N 0.782 121.341 120.570 -0.018 0.000 2.193 860 I HA -0.289 3.879 4.170 -0.004 0.000 0.240 860 I C 2.278 178.414 176.117 0.033 0.000 1.084 860 I CA 0.857 62.165 61.300 0.013 0.000 1.365 860 I CB -0.172 37.834 38.000 0.010 0.000 1.064 860 I HN 0.082 nan 8.210 nan 0.000 0.410 861 L N -0.318 120.916 121.223 0.017 0.000 2.083 861 L HA -0.253 4.085 4.340 -0.004 0.000 0.209 861 L C 2.594 179.485 176.870 0.035 0.000 1.083 861 L CA 1.463 56.320 54.840 0.028 0.000 0.752 861 L CB -0.626 41.457 42.059 0.039 0.000 0.899 861 L HN 0.222 nan 8.230 nan 0.000 0.433 862 F N 1.292 121.177 119.950 -0.108 0.000 2.046 862 F HA -0.255 4.269 4.527 -0.005 0.000 0.297 862 F C 2.643 178.427 175.800 -0.026 0.000 1.123 862 F CA 1.731 59.672 58.000 -0.098 0.000 1.199 862 F CB -0.069 38.830 39.000 -0.169 0.000 0.972 862 F HN 0.016 nan 8.300 nan 0.000 0.474 863 E N 0.374 120.704 120.200 0.216 0.000 2.160 863 E HA -0.258 4.090 4.350 -0.004 0.000 0.195 863 E C 2.116 178.754 176.600 0.063 0.000 0.991 863 E CA 1.386 57.861 56.400 0.126 0.000 0.810 863 E CB -0.578 29.182 29.700 0.101 0.000 0.742 863 E HN 0.663 nan 8.360 nan 0.000 0.466 864 E N 0.331 120.553 120.200 0.036 0.000 2.028 864 E HA -0.130 4.218 4.350 -0.004 0.000 0.191 864 E C 2.096 178.701 176.600 0.009 0.000 0.988 864 E CA 0.479 56.894 56.400 0.026 0.000 0.799 864 E CB 0.102 29.816 29.700 0.024 0.000 0.755 864 E HN 0.094 nan 8.360 nan 0.000 0.447 865 L N 0.449 121.655 121.223 -0.029 0.000 2.131 865 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 865 L C 2.368 179.213 176.870 -0.042 0.000 1.092 865 L CA 1.503 56.324 54.840 -0.032 0.000 0.759 865 L CB -1.117 40.886 42.059 -0.094 0.000 0.903 865 L HN 0.346 nan 8.230 nan 0.000 0.435 866 Y N 1.251 121.387 120.300 -0.273 0.000 2.163 866 Y HA -0.229 4.318 4.550 -0.005 0.000 0.288 866 Y C 2.602 178.428 175.900 -0.123 0.000 1.136 866 Y CA 1.743 59.680 58.100 -0.271 0.000 1.147 866 Y CB 0.019 38.250 38.460 -0.382 0.000 0.987 866 Y HN 0.235 nan 8.280 nan 0.000 0.509 867 N N 0.293 119.065 118.700 0.120 0.000 2.106 867 N HA -0.227 4.510 4.740 -0.004 0.000 0.188 867 N C 1.905 177.395 175.510 -0.032 0.000 1.029 867 N CA 1.570 54.658 53.050 0.063 0.000 0.848 867 N CB -0.693 37.841 38.487 0.078 0.000 1.007 867 N HN 0.551 nan 8.380 nan 0.000 0.423 868 Q N 0.707 120.492 119.800 -0.025 0.000 2.112 868 Q HA -0.209 4.129 4.340 -0.004 0.000 0.206 868 Q C 2.047 177.992 176.000 -0.092 0.000 0.987 868 Q CA 1.651 57.433 55.803 -0.036 0.000 0.858 868 Q CB 0.045 28.781 28.738 -0.005 0.000 0.905 868 Q HN 0.086 nan 8.270 nan 0.000 0.420 869 R N 0.890 121.303 120.500 -0.144 0.000 2.075 869 R HA -0.083 4.255 4.340 -0.004 0.000 0.232 869 R C 1.937 178.056 176.300 -0.302 0.000 1.126 869 R CA 2.013 57.942 56.100 -0.285 0.000 0.963 869 R CB -0.320 29.742 30.300 -0.397 0.000 0.858 869 R HN 0.178 nan 8.270 nan 0.000 0.435 870 K N -0.388 119.830 120.400 -0.302 0.000 2.148 870 K HA -0.185 4.132 4.320 -0.004 0.000 0.204 870 K C 2.040 178.556 176.600 -0.140 0.000 1.050 870 K CA 1.577 57.717 56.287 -0.245 0.000 0.942 870 K CB -0.000 32.380 32.500 -0.199 0.000 0.724 870 K HN 0.196 nan 8.250 nan 0.000 0.446 871 Q N 1.113 120.849 119.800 -0.107 0.000 2.049 871 Q HA -0.130 4.208 4.340 -0.004 0.000 0.198 871 Q C 1.442 177.392 176.000 -0.082 0.000 0.971 871 Q CA 1.765 57.525 55.803 -0.071 0.000 0.833 871 Q CB 0.074 28.783 28.738 -0.047 0.000 0.896 871 Q HN 0.294 nan 8.270 nan 0.000 0.434 872 E N -0.780 119.357 120.200 -0.105 0.000 2.171 872 E HA -0.173 4.174 4.350 -0.004 0.000 0.197 872 E C 1.820 178.353 176.600 -0.112 0.000 0.997 872 E CA 1.381 57.717 56.400 -0.107 0.000 0.810 872 E CB 0.045 29.662 29.700 -0.139 0.000 0.738 872 E HN 0.235 nan 8.360 nan 0.000 0.467 873 V N 0.851 120.684 119.914 -0.134 0.000 2.591 873 V HA -0.176 3.942 4.120 -0.004 0.000 0.249 873 V C 2.123 178.167 176.094 -0.082 0.000 1.053 873 V CA 1.358 63.587 62.300 -0.120 0.000 1.068 873 V CB -0.365 31.372 31.823 -0.144 0.000 0.689 873 V HN 0.190 nan 8.190 nan 0.000 0.462 874 R N 0.334 120.791 120.500 -0.072 0.000 2.062 874 R HA -0.118 4.220 4.340 -0.004 0.000 0.231 874 R C 2.092 178.367 176.300 -0.042 0.000 1.136 874 R CA 1.725 57.795 56.100 -0.049 0.000 0.948 874 R CB -0.554 29.722 30.300 -0.040 0.000 0.845 874 R HN 0.504 nan 8.270 nan 0.000 0.430 875 D N 1.120 121.494 120.400 -0.044 0.000 2.149 875 D HA -0.152 4.486 4.640 -0.004 0.000 0.198 875 D C 1.754 178.032 176.300 -0.037 0.000 0.990 875 D CA 1.487 55.465 54.000 -0.036 0.000 0.839 875 D CB -0.246 40.532 40.800 -0.036 0.000 0.948 875 D HN 0.268 nan 8.370 nan 0.000 0.460 876 A N 0.453 123.245 122.820 -0.047 0.000 2.067 876 A HA -0.055 4.263 4.320 -0.004 0.000 0.219 876 A C 1.924 179.485 177.584 -0.037 0.000 1.158 876 A CA 0.857 52.867 52.037 -0.045 0.000 0.661 876 A CB -0.061 18.905 19.000 -0.058 0.000 0.801 876 A HN 0.100 nan 8.150 nan 0.000 0.452 877 S N -0.032 115.646 115.700 -0.036 0.000 2.552 877 S HA 0.288 4.755 4.470 -0.004 0.000 0.246 877 S C 0.195 174.782 174.600 -0.023 0.000 1.019 877 S CA -0.240 57.942 58.200 -0.029 0.000 1.045 877 S CB -0.063 63.118 63.200 -0.031 0.000 0.784 877 S HN 0.686 nan 8.310 nan 0.000 0.453 878 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 878 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 878 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 878 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 878 Q HN 0.000 nan 8.270 nan 0.000 0.481