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 3c0z_1_A DATA FIRST_RESID 515 DATA SEQUENCE TLPFTTGLIY DSVMLKHQCS CGDNSRHPEH AGRIQSIWSR LQERGLRSQC DATA SEQUENCE ECLRGRKASL EELQSVHSER HVLLYGTNPL SRLKLDNGKL AGLLAQXXXV DATA SEQUENCE MLPCGGVGVD TDTIWNELHS SNAARWAAGS VTDLAFKVAS RELKNGFAVV DATA SEQUENCE RPPGHHADHS TAMGFCFFNS VAIACRQLQQ QSKASKILIV DWDVHHGNGT DATA SEQUENCE QQTFYQDPSV LYISLHRHDD GNFFPGSGAV DEVGAGSGEG FNVNVAWAGG DATA SEQUENCE LDPPMGDPEY LAAFRIVVMP IAREFSPDLV LVSAGFDAAE GHPAPLGGYH DATA SEQUENCE VSAKCFGYMT QQLMNLAGGA VVLALEGGHD LTAICDASEA CVAALLGNRV DATA SEQUENCE DPLSEEGWKQ KPNLNAIRSL EAVIRVHSKY WGCMQR 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 515 T HA 0.000 nan 4.350 nan 0.000 0.228 515 T C 0.000 174.687 174.700 -0.022 0.000 1.109 515 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 515 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 516 L N 7.144 128.363 121.223 -0.008 0.000 2.559 516 L HA 0.265 4.604 4.340 -0.002 0.000 0.282 516 L C -1.348 175.488 176.870 -0.056 0.000 1.232 516 L CA -0.627 54.207 54.840 -0.010 0.000 0.885 516 L CB 0.379 42.453 42.059 0.025 0.000 1.131 516 L HN 0.515 nan 8.230 nan 0.000 0.498 517 P HA 0.152 nan 4.420 nan 0.000 0.279 517 P C -0.155 177.008 177.300 -0.229 0.000 1.252 517 P CA -0.404 62.479 63.100 -0.363 0.000 0.811 517 P CB 0.541 31.889 31.700 -0.587 0.000 1.035 518 F N -1.368 118.609 119.950 0.046 0.000 3.093 518 F HA -0.227 4.298 4.527 -0.002 0.000 0.287 518 F C 1.171 177.007 175.800 0.061 0.000 0.882 518 F CA 0.965 58.998 58.000 0.055 0.000 1.063 518 F CB -2.731 36.299 39.000 0.051 0.000 1.097 518 F HN 0.366 nan 8.300 nan 0.000 0.604 519 T N -5.224 109.412 114.554 0.137 0.000 3.069 519 T HA 0.142 4.491 4.350 -0.002 0.000 0.252 519 T C 0.612 175.383 174.700 0.117 0.000 1.053 519 T CA 0.534 62.705 62.100 0.118 0.000 0.964 519 T CB 0.417 69.332 68.868 0.078 0.000 1.005 519 T HN 0.169 nan 8.240 nan 0.000 0.532 520 T N 2.459 117.089 114.554 0.127 0.000 2.743 520 T HA 0.603 4.951 4.350 -0.002 0.000 0.292 520 T C 0.475 175.285 174.700 0.183 0.000 0.972 520 T CA -0.603 61.583 62.100 0.144 0.000 0.967 520 T CB 1.127 70.070 68.868 0.125 0.000 0.926 520 T HN 0.426 nan 8.240 nan 0.000 0.459 521 G N 2.951 111.864 108.800 0.187 0.000 2.395 521 G HA2 0.612 4.570 3.960 -0.002 0.000 0.283 521 G HA3 0.612 4.570 3.960 -0.002 0.000 0.283 521 G C -0.700 174.355 174.900 0.258 0.000 1.178 521 G CA -0.575 44.649 45.100 0.206 0.000 0.837 521 G HN 0.657 nan 8.290 nan 0.000 0.518 522 L N 2.103 123.508 121.223 0.302 0.000 2.329 522 L HA 0.516 4.854 4.340 -0.002 0.000 0.279 522 L C -0.167 176.899 176.870 0.327 0.000 1.014 522 L CA -0.806 54.271 54.840 0.395 0.000 0.814 522 L CB 2.022 44.419 42.059 0.563 0.000 1.257 522 L HN 0.234 nan 8.230 nan 0.000 0.424 523 I N 2.999 123.702 120.570 0.221 0.000 2.406 523 I HA 0.399 4.567 4.170 -0.002 0.000 0.290 523 I C -1.234 174.880 176.117 -0.004 0.000 0.999 523 I CA -0.618 60.748 61.300 0.110 0.000 1.124 523 I CB 1.811 39.845 38.000 0.056 0.000 1.289 523 I HN 0.553 nan 8.210 nan 0.000 0.441 524 Y N 5.371 125.479 120.300 -0.319 0.000 2.552 524 Y HA 0.525 5.074 4.550 -0.002 0.000 0.337 524 Y C -1.894 173.785 175.900 -0.368 0.000 1.094 524 Y CA -0.767 56.966 58.100 -0.611 0.000 1.028 524 Y CB 2.199 39.606 38.460 -1.755 0.000 1.321 524 Y HN 0.640 nan 8.280 nan 0.000 0.456 525 D N 1.157 120.988 120.400 -0.949 0.000 2.886 525 D HA 0.244 4.883 4.640 -0.002 0.000 0.216 525 D C -0.013 175.686 176.300 -1.002 0.000 1.256 525 D CA 0.144 53.701 54.000 -0.739 0.000 0.844 525 D CB 1.872 42.452 40.800 -0.366 0.000 1.669 525 D HN 0.513 nan 8.370 nan 0.000 0.513 526 S N 1.156 116.470 115.700 -0.644 0.000 2.440 526 S HA -0.170 4.299 4.470 -0.002 0.000 0.238 526 S C 1.939 176.233 174.600 -0.509 0.000 1.010 526 S CA 1.042 58.967 58.200 -0.459 0.000 0.972 526 S CB -0.345 62.732 63.200 -0.206 0.000 0.774 526 S HN 0.374 nan 8.310 nan 0.000 0.501 527 V N 2.256 121.751 119.914 -0.699 0.000 2.317 527 V HA -0.265 3.854 4.120 -0.002 0.000 0.251 527 V C 2.563 178.328 176.094 -0.549 0.000 1.065 527 V CA 2.550 64.405 62.300 -0.741 0.000 1.049 527 V CB -0.752 30.289 31.823 -1.303 0.000 0.651 527 V HN 0.595 nan 8.190 nan 0.000 0.450 528 M N -1.027 118.237 119.600 -0.559 0.000 2.557 528 M HA -0.041 4.438 4.480 -0.002 0.000 0.259 528 M C 1.810 177.976 176.300 -0.223 0.000 1.086 528 M CA 1.260 56.362 55.300 -0.330 0.000 1.096 528 M CB -0.275 32.150 32.600 -0.293 0.000 1.424 528 M HN 0.310 nan 8.290 nan 0.000 0.488 529 L N -0.340 120.726 121.223 -0.262 0.000 2.291 529 L HA -0.107 4.231 4.340 -0.002 0.000 0.214 529 L C 2.139 178.918 176.870 -0.152 0.000 1.120 529 L CA 0.687 55.432 54.840 -0.158 0.000 0.799 529 L CB -0.565 41.414 42.059 -0.135 0.000 0.925 529 L HN 0.163 nan 8.230 nan 0.000 0.446 530 K N -0.491 119.773 120.400 -0.227 0.000 2.486 530 K HA -0.059 4.259 4.320 -0.002 0.000 0.194 530 K C 0.302 176.824 176.600 -0.130 0.000 1.033 530 K CA 0.177 56.286 56.287 -0.298 0.000 1.004 530 K CB -0.273 31.857 32.500 -0.615 0.000 0.798 530 K HN 0.263 nan 8.250 nan 0.000 0.495 531 H N 2.422 121.387 119.070 -0.174 0.000 3.205 531 H HA 0.106 4.661 4.556 -0.002 0.000 0.262 531 H C -0.882 174.378 175.328 -0.113 0.000 1.333 531 H CA 0.220 56.175 56.048 -0.155 0.000 1.499 531 H CB -0.273 29.404 29.762 -0.142 0.000 1.609 531 H HN -0.002 nan 8.280 nan 0.000 0.498 532 Q N 3.394 123.009 119.800 -0.309 0.000 2.345 532 Q HA 0.260 4.598 4.340 -0.002 0.000 0.275 532 Q C -0.763 175.082 176.000 -0.258 0.000 1.063 532 Q CA -1.037 54.594 55.803 -0.287 0.000 0.819 532 Q CB 1.999 30.655 28.738 -0.136 0.000 1.356 532 Q HN 0.600 nan 8.270 nan 0.000 0.418 533 C N 1.474 120.592 119.300 -0.303 0.000 2.665 533 C HA 0.030 4.489 4.460 -0.002 0.000 0.416 533 C C 2.038 176.970 174.990 -0.096 0.000 1.305 533 C CA 0.757 59.628 59.018 -0.244 0.000 1.903 533 C CB 0.025 27.509 27.740 -0.427 0.000 2.704 533 C HN 1.050 nan 8.230 nan 0.000 0.629 534 S N 2.457 118.125 115.700 -0.054 0.000 2.474 534 S HA -0.163 4.305 4.470 -0.002 0.000 0.235 534 S C 1.739 176.343 174.600 0.008 0.000 0.997 534 S CA 1.253 59.441 58.200 -0.020 0.000 0.949 534 S CB -1.059 62.133 63.200 -0.013 0.000 0.766 534 S HN 1.100 nan 8.310 nan 0.000 0.517 535 C N 1.330 120.652 119.300 0.037 0.000 2.449 535 C HA 0.460 4.918 4.460 -0.002 0.000 0.283 535 C C 2.080 177.099 174.990 0.048 0.000 1.453 535 C CA -0.447 58.607 59.018 0.060 0.000 1.779 535 C CB -2.011 25.799 27.740 0.118 0.000 1.779 535 C HN 0.984 nan 8.230 nan 0.000 0.546 536 G N 1.080 109.903 108.800 0.039 0.000 2.249 536 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.273 536 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.273 536 G C -0.435 174.479 174.900 0.023 0.000 1.036 536 G CA 0.841 45.953 45.100 0.021 0.000 0.824 536 G HN 0.777 nan 8.290 nan 0.000 0.504 537 D N -0.626 119.808 120.400 0.057 0.000 2.421 537 D HA 0.397 5.035 4.640 -0.002 0.000 0.254 537 D C 1.200 177.511 176.300 0.019 0.000 1.238 537 D CA -0.854 53.155 54.000 0.014 0.000 0.919 537 D CB 0.232 41.020 40.800 -0.019 0.000 1.152 537 D HN -0.077 nan 8.370 nan 0.000 0.552 538 N N 0.851 119.524 118.700 -0.044 0.000 2.443 538 N HA -0.155 4.584 4.740 -0.002 0.000 0.184 538 N C 1.659 177.091 175.510 -0.130 0.000 1.037 538 N CA 0.623 53.601 53.050 -0.119 0.000 0.896 538 N CB 0.110 38.391 38.487 -0.343 0.000 0.959 538 N HN 0.424 nan 8.380 nan 0.000 0.442 539 S N 1.204 116.836 115.700 -0.113 0.000 2.406 539 S HA -0.075 4.393 4.470 -0.002 0.000 0.228 539 S C 1.482 176.001 174.600 -0.135 0.000 1.020 539 S CA 0.331 58.473 58.200 -0.098 0.000 0.965 539 S CB 0.093 63.248 63.200 -0.075 0.000 0.798 539 S HN 0.478 nan 8.310 nan 0.000 0.488 540 R N -0.241 120.099 120.500 -0.267 0.000 2.388 540 R HA 0.246 4.585 4.340 -0.002 0.000 0.247 540 R C -0.526 175.458 176.300 -0.526 0.000 0.931 540 R CA -0.157 55.699 56.100 -0.406 0.000 1.082 540 R CB -0.226 29.795 30.300 -0.465 0.000 1.135 540 R HN 0.409 nan 8.270 nan 0.000 0.525 541 H N 1.127 120.156 119.070 -0.068 0.000 2.651 541 H HA 0.197 4.751 4.556 -0.002 0.000 0.252 541 H C -2.079 173.157 175.328 -0.154 0.000 1.365 541 H CA -2.143 53.830 56.048 -0.125 0.000 1.539 541 H CB 1.616 31.309 29.762 -0.114 0.000 1.621 541 H HN -0.013 nan 8.280 nan 0.000 0.526 542 P HA -0.137 nan 4.420 nan 0.000 0.220 542 P C 0.805 178.004 177.300 -0.168 0.000 1.148 542 P CA 0.877 63.862 63.100 -0.190 0.000 0.803 542 P CB 0.818 32.190 31.700 -0.547 0.000 0.782 543 E N 1.406 121.289 120.200 -0.528 0.000 1.852 543 E HA 0.021 4.370 4.350 -0.002 0.000 0.276 543 E C -0.316 176.166 176.600 -0.196 0.000 1.163 543 E CA -0.239 55.893 56.400 -0.448 0.000 1.117 543 E CB -0.916 28.277 29.700 -0.846 0.000 1.124 543 E HN 0.469 nan 8.360 nan 0.000 0.458 544 H N -1.383 117.629 119.070 -0.096 0.000 2.710 544 H HA 0.659 5.214 4.556 -0.002 0.000 0.361 544 H C 0.844 176.173 175.328 0.001 0.000 1.175 544 H CA -0.283 55.730 56.048 -0.059 0.000 1.206 544 H CB 1.352 31.100 29.762 -0.023 0.000 1.750 544 H HN -0.002 nan 8.280 nan 0.000 0.553 545 A N 1.701 124.563 122.820 0.069 0.000 1.978 545 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 545 A C 2.342 179.964 177.584 0.064 0.000 1.170 545 A CA 1.748 53.808 52.037 0.039 0.000 0.636 545 A CB -1.615 17.408 19.000 0.038 0.000 0.810 545 A HN 0.965 nan 8.150 nan 0.000 0.448 546 G N -0.255 108.679 108.800 0.222 0.000 2.450 546 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.220 546 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.220 546 G C 1.654 176.577 174.900 0.039 0.000 1.130 546 G CA 0.906 46.144 45.100 0.231 0.000 0.760 546 G HN 0.646 nan 8.290 nan 0.000 0.557 547 R N 0.497 120.830 120.500 -0.280 0.000 2.133 547 R HA -0.191 4.147 4.340 -0.002 0.000 0.245 547 R C 2.618 178.969 176.300 0.085 0.000 1.137 547 R CA 2.064 58.108 56.100 -0.093 0.000 0.947 547 R CB -0.727 29.499 30.300 -0.124 0.000 0.865 547 R HN 0.671 nan 8.270 nan 0.000 0.437 548 I N -2.166 118.471 120.570 0.111 0.000 2.852 548 I HA -0.040 4.129 4.170 -0.002 0.000 0.264 548 I C 2.475 178.807 176.117 0.359 0.000 1.179 548 I CA 0.880 62.326 61.300 0.244 0.000 1.480 548 I CB -0.271 37.858 38.000 0.215 0.000 1.111 548 I HN 0.094 nan 8.210 nan 0.000 0.441 549 Q N 2.102 122.073 119.800 0.284 0.000 2.046 549 Q HA -0.181 4.158 4.340 -0.002 0.000 0.200 549 Q C 2.424 178.545 176.000 0.203 0.000 0.975 549 Q CA 2.542 58.508 55.803 0.272 0.000 0.836 549 Q CB -0.020 28.844 28.738 0.210 0.000 0.896 549 Q HN 0.740 nan 8.270 nan 0.000 0.428 550 S N 0.185 115.985 115.700 0.168 0.000 2.368 550 S HA -0.173 4.295 4.470 -0.002 0.000 0.225 550 S C 1.932 176.612 174.600 0.132 0.000 1.030 550 S CA 1.269 59.545 58.200 0.127 0.000 0.999 550 S CB -0.692 62.578 63.200 0.116 0.000 0.844 550 S HN 0.456 nan 8.310 nan 0.000 0.459 551 I N 0.287 120.970 120.570 0.188 0.000 2.163 551 I HA -0.181 3.987 4.170 -0.002 0.000 0.243 551 I C 2.564 178.824 176.117 0.239 0.000 1.085 551 I CA 1.745 63.179 61.300 0.224 0.000 1.347 551 I CB -0.444 37.755 38.000 0.331 0.000 1.044 551 I HN 0.459 nan 8.210 nan 0.000 0.408 552 W N 1.893 123.155 121.300 -0.063 0.000 2.338 552 W HA -0.291 4.367 4.660 -0.002 0.000 0.304 552 W C 2.869 179.290 176.519 -0.163 0.000 1.212 552 W CA 1.814 59.007 57.345 -0.254 0.000 1.264 552 W CB 0.002 28.990 29.460 -0.788 0.000 1.142 552 W HN 0.313 nan 8.180 nan 0.000 0.512 553 S N 0.361 116.034 115.700 -0.045 0.000 2.371 553 S HA -0.231 4.237 4.470 -0.002 0.000 0.224 553 S C 1.724 176.244 174.600 -0.132 0.000 1.029 553 S CA 1.183 59.307 58.200 -0.128 0.000 0.978 553 S CB -0.720 62.466 63.200 -0.024 0.000 0.833 553 S HN 0.208 nan 8.310 nan 0.000 0.466 554 R N 1.790 122.253 120.500 -0.063 0.000 2.096 554 R HA 0.025 4.364 4.340 -0.002 0.000 0.240 554 R C 2.174 178.409 176.300 -0.108 0.000 1.139 554 R CA 1.690 57.752 56.100 -0.062 0.000 0.952 554 R CB -1.228 29.059 30.300 -0.022 0.000 0.854 554 R HN 0.536 nan 8.270 nan 0.000 0.436 555 L N 0.108 121.245 121.223 -0.145 0.000 2.127 555 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 555 L C 2.556 179.274 176.870 -0.255 0.000 1.089 555 L CA 1.655 56.377 54.840 -0.197 0.000 0.757 555 L CB -0.506 41.412 42.059 -0.235 0.000 0.899 555 L HN 0.356 nan 8.230 nan 0.000 0.434 556 Q N 0.549 120.153 119.800 -0.327 0.000 2.062 556 Q HA -0.168 4.171 4.340 -0.002 0.000 0.196 556 Q C 1.874 177.778 176.000 -0.160 0.000 0.967 556 Q CA 1.588 57.225 55.803 -0.277 0.000 0.832 556 Q CB -0.064 28.481 28.738 -0.323 0.000 0.899 556 Q HN 0.437 nan 8.270 nan 0.000 0.442 557 E N 0.105 120.226 120.200 -0.131 0.000 2.035 557 E HA -0.206 4.143 4.350 -0.002 0.000 0.204 557 E C 1.691 178.245 176.600 -0.076 0.000 1.025 557 E CA 1.416 57.764 56.400 -0.086 0.000 0.835 557 E CB -0.188 29.471 29.700 -0.068 0.000 0.764 557 E HN 0.257 nan 8.360 nan 0.000 0.457 558 R N -0.036 120.417 120.500 -0.078 0.000 2.346 558 R HA 0.031 4.369 4.340 -0.002 0.000 0.199 558 R C 1.058 177.319 176.300 -0.065 0.000 1.015 558 R CA 0.793 56.854 56.100 -0.065 0.000 1.058 558 R CB -0.392 29.871 30.300 -0.062 0.000 0.921 558 R HN 0.420 nan 8.270 nan 0.000 0.475 559 G N 1.188 109.943 108.800 -0.076 0.000 2.160 559 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 559 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 559 G C 0.629 175.494 174.900 -0.059 0.000 1.022 559 G CA 0.296 45.358 45.100 -0.063 0.000 0.741 559 G HN 0.376 nan 8.290 nan 0.000 0.508 560 L N -1.313 119.864 121.223 -0.077 0.000 2.298 560 L HA 0.208 4.546 4.340 -0.002 0.000 0.209 560 L C 2.983 179.822 176.870 -0.051 0.000 1.084 560 L CA 0.549 55.355 54.840 -0.057 0.000 0.816 560 L CB -0.420 41.605 42.059 -0.058 0.000 0.967 560 L HN 0.192 nan 8.230 nan 0.000 0.460 561 R N 0.758 121.187 120.500 -0.119 0.000 2.091 561 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 561 R C 2.561 178.853 176.300 -0.013 0.000 1.136 561 R CA 1.901 57.916 56.100 -0.141 0.000 0.959 561 R CB -0.353 29.746 30.300 -0.335 0.000 0.856 561 R HN 0.468 nan 8.270 nan 0.000 0.437 562 S N 0.281 115.981 115.700 0.000 0.000 2.474 562 S HA -0.120 4.349 4.470 -0.002 0.000 0.235 562 S C 1.632 176.339 174.600 0.177 0.000 0.997 562 S CA 0.722 58.969 58.200 0.079 0.000 0.949 562 S CB 0.002 63.232 63.200 0.050 0.000 0.766 562 S HN 0.386 nan 8.310 nan 0.000 0.517 563 Q N -0.286 119.574 119.800 0.099 0.000 2.398 563 Q HA 0.201 4.540 4.340 -0.002 0.000 0.204 563 Q C 0.066 176.141 176.000 0.126 0.000 0.932 563 Q CA 0.168 55.997 55.803 0.042 0.000 0.916 563 Q CB 0.112 28.833 28.738 -0.028 0.000 1.024 563 Q HN 0.550 nan 8.270 nan 0.000 0.504 564 C N 1.480 120.907 119.300 0.210 0.000 2.391 564 C HA 0.296 4.755 4.460 -0.002 0.000 0.339 564 C C 0.418 175.601 174.990 0.320 0.000 1.205 564 C CA -1.132 58.038 59.018 0.254 0.000 1.937 564 C CB 1.102 28.963 27.740 0.202 0.000 2.341 564 C HN 0.351 nan 8.230 nan 0.000 0.516 565 E N 1.334 121.721 120.200 0.312 0.000 2.238 565 E HA 0.141 4.490 4.350 -0.002 0.000 0.264 565 E C -0.536 176.189 176.600 0.208 0.000 1.136 565 E CA 0.030 56.558 56.400 0.213 0.000 0.929 565 E CB -0.194 29.618 29.700 0.187 0.000 1.010 565 E HN 0.667 nan 8.360 nan 0.000 0.440 566 C N 5.856 125.278 119.300 0.204 0.000 2.527 566 C HA 0.435 4.893 4.460 -0.002 0.000 0.396 566 C C 0.138 175.255 174.990 0.212 0.000 1.289 566 C CA -0.734 58.446 59.018 0.269 0.000 2.047 566 C CB -0.955 26.988 27.740 0.338 0.000 2.568 566 C HN 0.679 nan 8.230 nan 0.000 0.573 567 L N 2.890 124.243 121.223 0.217 0.000 2.323 567 L HA 0.572 4.911 4.340 -0.002 0.000 0.265 567 L C 1.222 178.189 176.870 0.161 0.000 1.012 567 L CA -0.649 54.283 54.840 0.155 0.000 0.820 567 L CB 1.133 43.262 42.059 0.117 0.000 1.334 567 L HN 0.640 nan 8.230 nan 0.000 0.427 568 R N 0.798 121.388 120.500 0.149 0.000 2.156 568 R HA 0.274 4.613 4.340 -0.002 0.000 0.207 568 R C 0.648 177.117 176.300 0.282 0.000 1.040 568 R CA 0.599 56.826 56.100 0.211 0.000 1.013 568 R CB 0.442 30.892 30.300 0.249 0.000 0.931 568 R HN 0.959 nan 8.270 nan 0.000 0.465 569 G N 1.447 110.297 108.800 0.084 0.000 2.660 569 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.215 569 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.215 569 G C -0.831 173.714 174.900 -0.592 0.000 1.345 569 G CA -0.133 44.852 45.100 -0.192 0.000 0.877 569 G HN 0.456 nan 8.290 nan 0.000 0.549 570 R N -1.840 117.844 120.500 -1.361 0.000 2.764 570 R HA 0.666 5.005 4.340 -0.002 0.000 0.276 570 R C -0.918 174.513 176.300 -1.449 0.000 1.021 570 R CA -1.144 54.007 56.100 -1.582 0.000 0.870 570 R CB 0.653 30.563 30.300 -0.650 0.000 1.293 570 R HN 0.582 nan 8.270 nan 0.000 0.469 571 K N 0.655 120.580 120.400 -0.791 0.000 2.218 571 K HA 0.480 4.798 4.320 -0.002 0.000 0.276 571 K C -0.086 176.368 176.600 -0.244 0.000 1.022 571 K CA -0.197 55.903 56.287 -0.312 0.000 0.946 571 K CB 1.573 34.045 32.500 -0.047 0.000 1.000 571 K HN 0.615 nan 8.250 nan 0.000 0.468 572 A N 1.974 124.686 122.820 -0.180 0.000 2.425 572 A HA 0.124 4.443 4.320 -0.002 0.000 0.242 572 A C 0.391 177.892 177.584 -0.138 0.000 1.077 572 A CA -0.247 51.696 52.037 -0.156 0.000 0.781 572 A CB 0.171 19.079 19.000 -0.153 0.000 1.020 572 A HN 0.782 nan 8.150 nan 0.000 0.494 573 S N 1.048 116.675 115.700 -0.120 0.000 2.632 573 S HA 0.350 4.819 4.470 -0.002 0.000 0.267 573 S C 0.850 175.386 174.600 -0.107 0.000 1.276 573 S CA -0.595 57.546 58.200 -0.097 0.000 0.998 573 S CB 0.494 63.645 63.200 -0.081 0.000 0.953 573 S HN 0.486 nan 8.310 nan 0.000 0.547 574 L N 1.259 122.432 121.223 -0.084 0.000 2.083 574 L HA 0.008 4.347 4.340 -0.002 0.000 0.209 574 L C 2.740 179.575 176.870 -0.059 0.000 1.083 574 L CA 1.801 56.592 54.840 -0.081 0.000 0.752 574 L CB -1.577 40.455 42.059 -0.044 0.000 0.899 574 L HN 0.966 nan 8.230 nan 0.000 0.433 575 E N -0.279 119.896 120.200 -0.043 0.000 2.058 575 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 575 E C 2.005 178.593 176.600 -0.020 0.000 0.997 575 E CA 1.445 57.831 56.400 -0.024 0.000 0.801 575 E CB 0.090 29.777 29.700 -0.021 0.000 0.746 575 E HN 0.558 nan 8.360 nan 0.000 0.450 576 E N 0.296 120.475 120.200 -0.035 0.000 2.058 576 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 576 E C 2.320 178.905 176.600 -0.024 0.000 0.997 576 E CA 1.143 57.530 56.400 -0.021 0.000 0.801 576 E CB -0.120 29.557 29.700 -0.039 0.000 0.746 576 E HN 0.314 nan 8.360 nan 0.000 0.450 577 L N 0.683 121.857 121.223 -0.083 0.000 2.042 577 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 577 L C 2.389 179.292 176.870 0.054 0.000 1.076 577 L CA 1.288 56.074 54.840 -0.090 0.000 0.749 577 L CB -0.381 41.475 42.059 -0.339 0.000 0.893 577 L HN 0.152 nan 8.230 nan 0.000 0.432 578 Q N -0.425 119.391 119.800 0.027 0.000 2.515 578 Q HA -0.095 4.244 4.340 -0.002 0.000 0.212 578 Q C 2.180 178.206 176.000 0.044 0.000 0.970 578 Q CA 1.053 56.887 55.803 0.052 0.000 0.941 578 Q CB 0.024 28.782 28.738 0.034 0.000 0.998 578 Q HN 0.599 nan 8.270 nan 0.000 0.518 579 S N -1.401 114.317 115.700 0.031 0.000 2.515 579 S HA -0.038 4.431 4.470 -0.002 0.000 0.231 579 S C 1.570 176.163 174.600 -0.010 0.000 0.987 579 S CA 0.633 58.848 58.200 0.025 0.000 0.936 579 S CB 0.272 63.495 63.200 0.038 0.000 0.766 579 S HN 0.151 nan 8.310 nan 0.000 0.528 580 V N -0.109 119.774 119.914 -0.050 0.000 3.251 580 V HA 0.273 4.391 4.120 -0.002 0.000 0.239 580 V C 0.302 176.272 176.094 -0.207 0.000 1.332 580 V CA 0.049 62.222 62.300 -0.211 0.000 1.224 580 V CB -0.016 31.564 31.823 -0.405 0.000 1.004 580 V HN 0.505 nan 8.190 nan 0.000 0.464 581 H N 0.783 119.862 119.070 0.015 0.000 2.533 581 H HA 0.538 5.093 4.556 -0.002 0.000 0.343 581 H C 0.168 175.317 175.328 -0.299 0.000 1.160 581 H CA 0.167 56.125 56.048 -0.150 0.000 1.218 581 H CB 1.863 31.675 29.762 0.083 0.000 1.566 581 H HN 0.362 nan 8.280 nan 0.000 0.522 582 S N 0.281 115.663 115.700 -0.530 0.000 2.584 582 S HA -0.055 4.414 4.470 -0.002 0.000 0.270 582 S C 1.290 175.876 174.600 -0.025 0.000 1.346 582 S CA -0.414 57.572 58.200 -0.356 0.000 1.018 582 S CB 1.285 64.287 63.200 -0.330 0.000 0.899 582 S HN 0.841 nan 8.310 nan 0.000 0.542 583 E N 1.605 121.809 120.200 0.006 0.000 2.110 583 E HA -0.239 4.109 4.350 -0.002 0.000 0.193 583 E C 2.283 178.902 176.600 0.031 0.000 0.988 583 E CA 1.263 57.680 56.400 0.029 0.000 0.804 583 E CB -0.163 29.549 29.700 0.021 0.000 0.745 583 E HN 0.795 nan 8.360 nan 0.000 0.458 584 R N -0.055 120.457 120.500 0.021 0.000 2.081 584 R HA -0.208 4.131 4.340 -0.002 0.000 0.235 584 R C 2.130 178.435 176.300 0.008 0.000 1.131 584 R CA 1.947 58.047 56.100 0.001 0.000 0.960 584 R CB -1.117 29.179 30.300 -0.007 0.000 0.856 584 R HN 0.315 nan 8.270 nan 0.000 0.436 585 H N 1.024 120.082 119.070 -0.020 0.000 2.353 585 H HA -0.017 4.538 4.556 -0.002 0.000 0.300 585 H C 2.040 177.462 175.328 0.156 0.000 1.090 585 H CA 2.206 58.289 56.048 0.058 0.000 1.327 585 H CB 0.103 29.933 29.762 0.113 0.000 1.383 585 H HN 0.023 nan 8.280 nan 0.000 0.508 586 V N 0.555 120.618 119.914 0.248 0.000 2.295 586 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 586 V C 2.597 178.752 176.094 0.101 0.000 1.049 586 V CA 1.869 64.300 62.300 0.218 0.000 1.024 586 V CB -0.590 31.303 31.823 0.116 0.000 0.648 586 V HN 0.411 nan 8.190 nan 0.000 0.447 587 L N -0.911 120.321 121.223 0.015 0.000 2.093 587 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 587 L C 2.441 179.246 176.870 -0.109 0.000 1.085 587 L CA 1.040 55.861 54.840 -0.031 0.000 0.755 587 L CB -0.604 41.430 42.059 -0.041 0.000 0.904 587 L HN 0.326 nan 8.230 nan 0.000 0.435 588 L N -0.738 120.333 121.223 -0.253 0.000 1.989 588 L HA -0.242 4.097 4.340 -0.002 0.000 0.211 588 L C 2.064 178.563 176.870 -0.618 0.000 1.071 588 L CA 2.114 56.620 54.840 -0.557 0.000 0.749 588 L CB -0.492 41.021 42.059 -0.909 0.000 0.890 588 L HN 0.154 nan 8.230 nan 0.000 0.431 589 Y N -1.730 118.438 120.300 -0.220 0.000 2.458 589 Y HA 0.357 4.905 4.550 -0.003 0.000 0.254 589 Y C 2.183 178.248 175.900 0.276 0.000 1.120 589 Y CA 0.314 58.294 58.100 -0.200 0.000 1.282 589 Y CB -0.359 37.725 38.460 -0.627 0.000 1.109 589 Y HN 0.158 nan 8.280 nan 0.000 0.526 590 G N -0.599 108.454 108.800 0.423 0.000 2.921 590 G HA2 0.112 4.071 3.960 -0.002 0.000 0.213 590 G HA3 0.112 4.071 3.960 -0.002 0.000 0.213 590 G C 0.580 175.581 174.900 0.169 0.000 1.143 590 G CA 0.624 45.930 45.100 0.344 0.000 0.764 590 G HN 0.284 nan 8.290 nan 0.000 0.542 591 T N -1.944 112.687 114.554 0.127 0.000 2.926 591 T HA 0.639 4.987 4.350 -0.002 0.000 0.289 591 T C -1.039 173.720 174.700 0.097 0.000 1.054 591 T CA -0.989 61.159 62.100 0.080 0.000 1.015 591 T CB 2.632 71.520 68.868 0.033 0.000 1.167 591 T HN -0.130 nan 8.240 nan 0.000 0.526 592 N N 2.000 120.739 118.700 0.065 0.000 2.258 592 N HA 0.503 5.242 4.740 -0.002 0.000 0.299 592 N C -2.955 172.573 175.510 0.031 0.000 1.047 592 N CA -1.610 51.476 53.050 0.061 0.000 0.814 592 N CB 2.180 40.690 38.487 0.039 0.000 1.413 592 N HN 0.518 nan 8.380 nan 0.000 0.478 593 P HA 0.271 nan 4.420 nan 0.000 0.281 593 P C -1.001 176.300 177.300 0.002 0.000 1.286 593 P CA -0.274 62.832 63.100 0.010 0.000 0.772 593 P CB 0.367 32.072 31.700 0.009 0.000 0.862 594 L N 2.111 123.333 121.223 -0.003 0.000 2.401 594 L HA 0.314 4.652 4.340 -0.002 0.000 0.263 594 L C 0.616 177.486 176.870 -0.001 0.000 1.004 594 L CA -0.274 54.565 54.840 -0.002 0.000 0.881 594 L CB 1.229 43.285 42.059 -0.005 0.000 1.219 594 L HN 0.141 nan 8.230 nan 0.000 0.441 595 S N 0.857 116.559 115.700 0.003 0.000 2.563 595 S HA 0.209 4.677 4.470 -0.002 0.000 0.284 595 S C 1.623 176.224 174.600 0.002 0.000 1.331 595 S CA 0.301 58.504 58.200 0.005 0.000 1.047 595 S CB 0.817 64.022 63.200 0.009 0.000 0.859 595 S HN 0.768 nan 8.310 nan 0.000 0.514 596 R N 1.988 122.489 120.500 0.002 0.000 2.357 596 R HA 0.144 4.483 4.340 -0.002 0.000 0.202 596 R C 0.640 176.939 176.300 -0.001 0.000 1.047 596 R CA 0.652 56.752 56.100 0.000 0.000 1.034 596 R CB -1.354 nan 30.300 nan 0.000 0.875 596 R HN 0.618 nan 8.270 nan 0.000 0.473 597 L N 1.059 122.283 121.223 0.000 0.000 2.525 597 L HA 0.246 4.585 4.340 -0.002 0.000 0.278 597 L C 1.025 177.893 176.870 -0.004 0.000 1.218 597 L CA 0.644 55.483 54.840 -0.001 0.000 0.878 597 L CB 0.795 42.854 42.059 0.000 0.000 1.127 597 L HN 0.454 nan 8.230 nan 0.000 0.492 598 K N 6.451 126.848 120.400 -0.005 0.000 2.231 598 K HA 0.547 4.866 4.320 -0.002 0.000 0.275 598 K C -0.889 175.708 176.600 -0.006 0.000 1.105 598 K CA -0.112 56.172 56.287 -0.006 0.000 0.931 598 K CB -0.004 32.492 32.500 -0.006 0.000 1.296 598 K HN 0.546 nan 8.250 nan 0.000 0.446 599 L N 2.478 123.697 121.223 -0.006 0.000 2.362 599 L HA 0.402 4.741 4.340 -0.002 0.000 0.271 599 L C -0.176 176.690 176.870 -0.008 0.000 1.002 599 L CA -1.246 53.590 54.840 -0.007 0.000 0.818 599 L CB 2.281 44.334 42.059 -0.009 0.000 1.298 599 L HN 0.924 nan 8.230 nan 0.000 0.420 600 D N 0.662 121.057 120.400 -0.008 0.000 2.357 600 D HA 0.015 4.654 4.640 -0.002 0.000 0.242 600 D C 0.486 176.781 176.300 -0.009 0.000 1.153 600 D CA -0.326 53.670 54.000 -0.007 0.000 0.918 600 D CB 0.636 41.432 40.800 -0.006 0.000 1.181 600 D HN 0.276 nan 8.370 nan 0.000 0.435 601 N N 0.479 119.174 118.700 -0.008 0.000 2.244 601 N HA -0.031 4.708 4.740 -0.002 0.000 0.183 601 N C 1.998 177.501 175.510 -0.011 0.000 1.016 601 N CA 1.298 54.342 53.050 -0.009 0.000 0.866 601 N CB -0.578 37.904 38.487 -0.008 0.000 0.980 601 N HN 0.709 nan 8.380 nan 0.000 0.430 602 G N 1.817 110.611 108.800 -0.010 0.000 2.469 602 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.219 602 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.219 602 G C 1.527 176.419 174.900 -0.013 0.000 1.150 602 G CA 0.805 45.899 45.100 -0.010 0.000 0.763 602 G HN 0.286 nan 8.290 nan 0.000 0.561 603 K N 0.309 120.701 120.400 -0.013 0.000 2.057 603 K HA 0.103 4.422 4.320 -0.002 0.000 0.206 603 K C 2.565 179.152 176.600 -0.021 0.000 1.050 603 K CA 0.456 56.733 56.287 -0.017 0.000 0.935 603 K CB -0.621 31.870 32.500 -0.015 0.000 0.715 603 K HN 0.335 nan 8.250 nan 0.000 0.439 604 L N 1.045 122.257 121.223 -0.018 0.000 2.012 604 L HA -0.205 4.133 4.340 -0.002 0.000 0.210 604 L C 2.691 179.548 176.870 -0.022 0.000 1.073 604 L CA 1.422 56.250 54.840 -0.020 0.000 0.748 604 L CB -0.745 41.305 42.059 -0.015 0.000 0.891 604 L HN 0.167 nan 8.230 nan 0.000 0.431 605 A N 0.120 122.928 122.820 -0.019 0.000 1.972 605 A HA -0.111 4.207 4.320 -0.002 0.000 0.219 605 A C 2.387 179.956 177.584 -0.025 0.000 1.169 605 A CA 1.642 53.668 52.037 -0.020 0.000 0.635 605 A CB -1.123 17.868 19.000 -0.016 0.000 0.810 605 A HN 0.468 nan 8.150 nan 0.000 0.446 606 G N -0.131 108.652 108.800 -0.027 0.000 2.402 606 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.216 606 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.216 606 G C 1.447 176.320 174.900 -0.046 0.000 1.162 606 G CA 0.963 46.043 45.100 -0.033 0.000 0.777 606 G HN 0.447 nan 8.290 nan 0.000 0.539 607 L N 0.072 121.265 121.223 -0.049 0.000 2.376 607 L HA 0.137 4.476 4.340 -0.002 0.000 0.219 607 L C 2.601 179.437 176.870 -0.056 0.000 1.133 607 L CA 0.042 54.843 54.840 -0.064 0.000 0.816 607 L CB -0.171 41.850 42.059 -0.063 0.000 0.933 607 L HN 0.183 nan 8.230 nan 0.000 0.449 608 L N -0.577 120.621 121.223 -0.041 0.000 2.179 608 L HA -0.055 4.283 4.340 -0.002 0.000 0.208 608 L C 2.821 179.670 176.870 -0.036 0.000 1.096 608 L CA 0.747 55.567 54.840 -0.034 0.000 0.779 608 L CB -0.588 41.456 42.059 -0.026 0.000 0.922 608 L HN 0.209 nan 8.230 nan 0.000 0.443 609 A N -0.630 122.168 122.820 -0.037 0.000 2.024 609 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 609 A C 1.431 178.989 177.584 -0.042 0.000 1.164 609 A CA 1.040 53.056 52.037 -0.035 0.000 0.643 609 A CB -0.305 18.675 19.000 -0.033 0.000 0.806 609 A HN 0.426 nan 8.150 nan 0.000 0.451 615 M N 5.867 125.492 119.600 0.041 0.000 2.216 615 M HA 0.632 5.110 4.480 -0.002 0.000 0.356 615 M C -1.026 175.306 176.300 0.053 0.000 1.205 615 M CA 0.368 55.696 55.300 0.047 0.000 1.122 615 M CB 0.805 33.426 32.600 0.035 0.000 1.571 615 M HN 0.522 nan 8.290 nan 0.000 0.464 616 L N 7.049 128.312 121.223 0.067 0.000 2.344 616 L HA 0.463 4.801 4.340 -0.002 0.000 0.272 616 L C -1.484 175.423 176.870 0.062 0.000 1.035 616 L CA -1.970 52.916 54.840 0.076 0.000 0.807 616 L CB 0.805 42.934 42.059 0.116 0.000 1.237 616 L HN 0.576 nan 8.230 nan 0.000 0.442 617 P HA -0.206 nan 4.420 nan 0.000 0.218 617 P C 1.392 178.714 177.300 0.037 0.000 1.154 617 P CA 1.437 64.557 63.100 0.035 0.000 0.872 617 P CB -0.103 31.611 31.700 0.024 0.000 0.790 618 C N -3.474 115.860 119.300 0.057 0.000 2.539 618 C HA 0.558 5.017 4.460 -0.002 0.000 0.271 618 C C 2.053 177.080 174.990 0.061 0.000 1.412 618 C CA -0.079 58.975 59.018 0.060 0.000 1.729 618 C CB -1.504 26.301 27.740 0.108 0.000 1.739 618 C HN 0.456 nan 8.230 nan 0.000 0.570 619 G N 0.208 109.042 108.800 0.056 0.000 2.234 619 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.260 619 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.260 619 G C 0.576 175.508 174.900 0.053 0.000 0.987 619 G CA 0.344 45.472 45.100 0.047 0.000 0.625 619 G HN 1.238 nan 8.290 nan 0.000 0.532 620 G N -0.714 108.127 108.800 0.069 0.000 2.634 620 G HA2 0.551 4.510 3.960 -0.002 0.000 0.255 620 G HA3 0.551 4.510 3.960 -0.002 0.000 0.255 620 G C 0.298 175.245 174.900 0.078 0.000 1.205 620 G CA 0.280 45.417 45.100 0.062 0.000 0.884 620 G HN 0.946 nan 8.290 nan 0.000 0.549 621 V N 0.164 120.136 119.914 0.097 0.000 2.686 621 V HA 0.695 4.813 4.120 -0.002 0.000 0.295 621 V C 1.005 177.209 176.094 0.183 0.000 1.057 621 V CA 0.495 62.879 62.300 0.140 0.000 1.012 621 V CB 1.109 33.047 31.823 0.192 0.000 1.006 621 V HN 1.077 nan 8.190 nan 0.000 0.477 622 G N 1.229 110.130 108.800 0.168 0.000 2.672 622 G HA2 0.524 4.483 3.960 -0.002 0.000 0.292 622 G HA3 0.524 4.483 3.960 -0.002 0.000 0.292 622 G C 0.366 175.358 174.900 0.153 0.000 1.375 622 G CA 0.121 45.335 45.100 0.191 0.000 0.890 622 G HN 0.845 nan 8.290 nan 0.000 0.476 623 V N -2.067 117.946 119.914 0.165 0.000 2.599 623 V HA 0.307 4.425 4.120 -0.002 0.000 0.245 623 V C 0.479 176.600 176.094 0.045 0.000 1.046 623 V CA 2.022 64.376 62.300 0.091 0.000 1.065 623 V CB -0.633 31.242 31.823 0.086 0.000 0.703 623 V HN 0.819 nan 8.190 nan 0.000 0.464 624 D N -1.826 118.598 120.400 0.040 0.000 2.812 624 D HA 0.269 4.907 4.640 -0.002 0.000 0.318 624 D C 1.067 177.392 176.300 0.041 0.000 1.234 624 D CA 0.329 54.341 54.000 0.020 0.000 0.989 624 D CB 0.637 41.428 40.800 -0.016 0.000 1.442 624 D HN 0.107 nan 8.370 nan 0.000 0.537 625 T N -2.691 111.879 114.554 0.026 0.000 2.699 625 T HA -0.213 4.135 4.350 -0.002 0.000 0.268 625 T C 0.811 175.567 174.700 0.093 0.000 1.036 625 T CA 1.853 63.981 62.100 0.047 0.000 1.147 625 T CB -0.556 68.321 68.868 0.014 0.000 0.862 625 T HN 0.405 nan 8.240 nan 0.000 0.446 626 D N 0.966 121.408 120.400 0.071 0.000 2.277 626 D HA 0.064 4.703 4.640 -0.002 0.000 0.209 626 D C 0.412 176.907 176.300 0.325 0.000 0.970 626 D CA 0.724 54.850 54.000 0.210 0.000 0.874 626 D CB -0.060 40.715 40.800 -0.041 0.000 0.982 626 D HN 0.395 nan 8.370 nan 0.000 0.504 627 T N 2.830 117.488 114.554 0.172 0.000 2.811 627 T HA 0.363 4.712 4.350 -0.002 0.000 0.309 627 T C 0.502 175.345 174.700 0.238 0.000 1.005 627 T CA -0.578 61.629 62.100 0.177 0.000 0.955 627 T CB 0.434 69.263 68.868 -0.064 0.000 0.970 627 T HN 0.027 nan 8.240 nan 0.000 0.496 628 I N -0.492 120.233 120.570 0.258 0.000 2.713 628 I HA 0.618 4.787 4.170 -0.002 0.000 0.300 628 I C -0.540 175.874 176.117 0.495 0.000 1.009 628 I CA -0.979 60.441 61.300 0.199 0.000 1.305 628 I CB 0.913 38.819 38.000 -0.157 0.000 1.430 628 I HN 0.689 nan 8.210 nan 0.000 0.546 629 W N 6.036 127.406 121.300 0.117 0.000 2.631 629 W HA 0.348 5.007 4.660 -0.002 0.000 0.321 629 W C -1.018 175.512 176.519 0.019 0.000 1.004 629 W CA -0.790 56.616 57.345 0.101 0.000 1.291 629 W CB 1.355 30.880 29.460 0.107 0.000 1.300 629 W HN 0.692 nan 8.180 nan 0.000 0.422 630 N N 3.700 122.164 118.700 -0.393 0.000 2.420 630 N HA -0.028 4.711 4.740 -0.002 0.000 0.262 630 N C 0.784 175.901 175.510 -0.655 0.000 1.144 630 N CA 0.721 53.532 53.050 -0.398 0.000 0.952 630 N CB 1.068 39.396 38.487 -0.265 0.000 1.081 630 N HN 0.531 nan 8.380 nan 0.000 0.480 631 E N 2.973 122.978 120.200 -0.324 0.000 2.265 631 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 631 E C 1.262 177.711 176.600 -0.251 0.000 0.996 631 E CA 0.895 57.182 56.400 -0.189 0.000 0.832 631 E CB 0.328 30.029 29.700 0.001 0.000 0.756 631 E HN 0.637 nan 8.360 nan 0.000 0.491 632 L N -0.451 120.540 121.223 -0.387 0.000 2.253 632 L HA 0.003 4.342 4.340 -0.002 0.000 0.205 632 L C 1.826 178.388 176.870 -0.514 0.000 1.078 632 L CA 0.745 55.273 54.840 -0.520 0.000 0.805 632 L CB 0.007 41.535 42.059 -0.886 0.000 0.963 632 L HN 0.263 nan 8.230 nan 0.000 0.459 633 H N -2.346 116.552 119.070 -0.285 0.000 2.927 633 H HA 0.228 4.783 4.556 -0.002 0.000 0.255 633 H C 2.328 177.440 175.328 -0.361 0.000 0.974 633 H CA 0.226 56.115 56.048 -0.265 0.000 1.199 633 H CB 0.544 30.184 29.762 -0.204 0.000 1.447 633 H HN 0.050 nan 8.280 nan 0.000 0.467 634 S N 0.589 115.977 115.700 -0.520 0.000 2.382 634 S HA -0.154 4.314 4.470 -0.002 0.000 0.228 634 S C 2.301 176.443 174.600 -0.764 0.000 1.027 634 S CA 1.340 59.081 58.200 -0.765 0.000 0.991 634 S CB -0.002 62.400 63.200 -1.330 0.000 0.823 634 S HN 0.344 nan 8.310 nan 0.000 0.469 635 S N 1.799 117.125 115.700 -0.624 0.000 2.368 635 S HA -0.121 4.347 4.470 -0.002 0.000 0.225 635 S C 1.629 176.236 174.600 0.012 0.000 1.030 635 S CA 1.469 59.619 58.200 -0.083 0.000 0.999 635 S CB -0.545 62.744 63.200 0.148 0.000 0.844 635 S HN 0.624 nan 8.310 nan 0.000 0.459 636 N N 0.923 119.608 118.700 -0.026 0.000 2.142 636 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 636 N C 2.092 177.654 175.510 0.087 0.000 1.023 636 N CA 1.008 54.095 53.050 0.061 0.000 0.852 636 N CB -0.334 38.173 38.487 0.034 0.000 0.998 636 N HN 0.470 nan 8.380 nan 0.000 0.424 637 A N 1.456 124.250 122.820 -0.042 0.000 1.865 637 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 637 A C 2.371 179.964 177.584 0.016 0.000 1.191 637 A CA 1.844 53.844 52.037 -0.062 0.000 0.623 637 A CB -1.019 17.891 19.000 -0.150 0.000 0.826 637 A HN 0.348 nan 8.150 nan 0.000 0.444 638 A N -0.465 122.322 122.820 -0.055 0.000 1.902 638 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 638 A C 2.252 180.022 177.584 0.311 0.000 1.181 638 A CA 1.592 53.689 52.037 0.100 0.000 0.623 638 A CB -0.476 18.518 19.000 -0.010 0.000 0.818 638 A HN 0.548 nan 8.150 nan 0.000 0.443 639 R N -1.850 118.825 120.500 0.292 0.000 2.096 639 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 639 R C 2.134 178.511 176.300 0.129 0.000 1.127 639 R CA 1.297 57.502 56.100 0.174 0.000 0.968 639 R CB -0.290 30.077 30.300 0.112 0.000 0.861 639 R HN 0.839 nan 8.270 nan 0.000 0.440 640 W N 1.254 122.548 121.300 -0.010 0.000 2.381 640 W HA -0.101 4.558 4.660 -0.002 0.000 0.301 640 W C 2.023 178.518 176.519 -0.041 0.000 1.205 640 W CA 1.523 58.842 57.345 -0.045 0.000 1.285 640 W CB -0.247 29.163 29.460 -0.084 0.000 1.133 640 W HN 0.130 nan 8.180 nan 0.000 0.521 641 A N 1.009 123.974 122.820 0.242 0.000 1.892 641 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 641 A C 2.163 179.791 177.584 0.073 0.000 1.188 641 A CA 3.132 55.251 52.037 0.137 0.000 0.631 641 A CB -1.353 17.723 19.000 0.126 0.000 0.822 641 A HN 0.276 nan 8.150 nan 0.000 0.447 642 A N -0.966 121.909 122.820 0.090 0.000 1.930 642 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 642 A C 2.377 179.951 177.584 -0.016 0.000 1.175 642 A CA 1.797 53.872 52.037 0.063 0.000 0.627 642 A CB -1.208 17.848 19.000 0.093 0.000 0.815 642 A HN 0.767 nan 8.150 nan 0.000 0.443 643 G N -1.070 107.667 108.800 -0.105 0.000 2.448 643 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.218 643 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.218 643 G C 1.714 176.494 174.900 -0.199 0.000 1.135 643 G CA 1.127 46.116 45.100 -0.185 0.000 0.784 643 G HN 0.465 nan 8.290 nan 0.000 0.543 644 S N -0.023 115.547 115.700 -0.217 0.000 2.368 644 S HA -0.084 4.385 4.470 -0.002 0.000 0.224 644 S C 2.482 177.055 174.600 -0.044 0.000 1.029 644 S CA 1.074 59.188 58.200 -0.144 0.000 0.988 644 S CB -0.114 63.041 63.200 -0.075 0.000 0.838 644 S HN 0.185 nan 8.310 nan 0.000 0.462 645 V N 1.480 121.382 119.914 -0.019 0.000 2.379 645 V HA -0.125 3.994 4.120 -0.002 0.000 0.245 645 V C 2.496 178.613 176.094 0.037 0.000 1.044 645 V CA 1.838 64.142 62.300 0.006 0.000 1.036 645 V CB -1.261 30.567 31.823 0.009 0.000 0.664 645 V HN 0.465 nan 8.190 nan 0.000 0.453 646 T N -0.201 114.385 114.554 0.052 0.000 2.699 646 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 646 T C 1.632 176.470 174.700 0.230 0.000 1.036 646 T CA 2.103 64.286 62.100 0.138 0.000 1.147 646 T CB -0.325 68.622 68.868 0.131 0.000 0.862 646 T HN 0.460 nan 8.240 nan 0.000 0.446 647 D N 0.246 120.709 120.400 0.105 0.000 2.110 647 D HA 0.025 4.663 4.640 -0.002 0.000 0.202 647 D C 1.957 178.332 176.300 0.125 0.000 0.975 647 D CA 0.296 54.352 54.000 0.093 0.000 0.839 647 D CB -0.449 40.331 40.800 -0.033 0.000 0.996 647 D HN 0.099 nan 8.370 nan 0.000 0.464 648 L N 0.925 122.196 121.223 0.080 0.000 2.021 648 L HA -0.196 4.143 4.340 -0.002 0.000 0.215 648 L C 2.029 178.954 176.870 0.092 0.000 1.074 648 L CA 2.161 57.053 54.840 0.087 0.000 0.760 648 L CB -0.945 41.157 42.059 0.071 0.000 0.889 648 L HN 0.031 nan 8.230 nan 0.000 0.433 649 A N -1.327 121.537 122.820 0.074 0.000 1.902 649 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 649 A C 2.218 179.798 177.584 -0.007 0.000 1.181 649 A CA 1.935 53.980 52.037 0.014 0.000 0.623 649 A CB -1.151 17.823 19.000 -0.044 0.000 0.818 649 A HN 0.482 nan 8.150 nan 0.000 0.443 650 F N 0.371 120.325 119.950 0.006 0.000 2.134 650 F HA -0.163 4.362 4.527 -0.003 0.000 0.299 650 F C 2.413 178.221 175.800 0.013 0.000 1.097 650 F CA 1.909 59.912 58.000 0.004 0.000 1.264 650 F CB -0.027 38.969 39.000 -0.007 0.000 1.001 650 F HN 0.135 nan 8.300 nan 0.000 0.479 651 K N -0.173 120.349 120.400 0.204 0.000 2.032 651 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 651 K C 2.005 178.662 176.600 0.094 0.000 1.048 651 K CA 1.736 58.102 56.287 0.132 0.000 0.927 651 K CB -0.757 31.812 32.500 0.114 0.000 0.712 651 K HN 0.143 nan 8.250 nan 0.000 0.441 652 V N 1.448 121.405 119.914 0.072 0.000 2.270 652 V HA -0.250 3.868 4.120 -0.002 0.000 0.245 652 V C 2.451 178.559 176.094 0.023 0.000 1.043 652 V CA 1.979 64.309 62.300 0.049 0.000 1.014 652 V CB -0.819 31.031 31.823 0.045 0.000 0.645 652 V HN 0.358 nan 8.190 nan 0.000 0.447 653 A N 0.907 123.718 122.820 -0.015 0.000 1.927 653 A HA -0.273 4.045 4.320 -0.002 0.000 0.220 653 A C 2.472 180.059 177.584 0.006 0.000 1.185 653 A CA 2.686 54.697 52.037 -0.044 0.000 0.639 653 A CB -0.826 18.079 19.000 -0.158 0.000 0.820 653 A HN 0.732 nan 8.150 nan 0.000 0.451 654 S N -2.259 113.471 115.700 0.050 0.000 2.522 654 S HA 0.262 4.731 4.470 -0.002 0.000 0.227 654 S C 1.318 175.949 174.600 0.052 0.000 0.986 654 S CA 1.749 59.989 58.200 0.067 0.000 0.929 654 S CB -0.236 63.026 63.200 0.102 0.000 0.769 654 S HN 1.913 nan 8.310 nan 0.000 0.529 655 R N -0.121 120.407 120.500 0.047 0.000 3.854 655 R HA -0.193 4.146 4.340 -0.002 0.000 0.430 655 R C 0.755 177.088 176.300 0.055 0.000 1.068 655 R CA 1.570 57.697 56.100 0.045 0.000 1.104 655 R CB -3.149 27.172 30.300 0.036 0.000 1.729 655 R HN 0.701 nan 8.270 nan 0.000 0.533 656 E N -0.791 119.448 120.200 0.064 0.000 2.478 656 E HA 0.443 4.792 4.350 -0.002 0.000 0.194 656 E C 0.336 176.985 176.600 0.082 0.000 1.045 656 E CA 0.810 57.252 56.400 0.070 0.000 0.868 656 E CB 0.111 29.852 29.700 0.069 0.000 0.885 656 E HN 0.733 nan 8.360 nan 0.000 0.505 657 L N -2.209 119.064 121.223 0.084 0.000 2.359 657 L HA 0.410 4.749 4.340 -0.002 0.000 0.256 657 L C 0.952 177.872 176.870 0.083 0.000 1.026 657 L CA -0.429 54.469 54.840 0.095 0.000 0.828 657 L CB 1.554 43.678 42.059 0.109 0.000 1.406 657 L HN -0.271 nan 8.230 nan 0.000 0.413 658 K N 1.051 121.503 120.400 0.086 0.000 2.020 658 K HA 0.138 4.457 4.320 -0.002 0.000 0.206 658 K C 0.477 177.125 176.600 0.079 0.000 1.038 658 K CA 1.768 58.099 56.287 0.074 0.000 0.947 658 K CB -0.609 31.932 32.500 0.069 0.000 0.744 658 K HN 0.857 nan 8.250 nan 0.000 0.442 659 N N -3.250 115.508 118.700 0.097 0.000 3.278 659 N HA 0.673 5.412 4.740 -0.002 0.000 0.307 659 N C -0.032 175.561 175.510 0.138 0.000 1.551 659 N CA -0.118 52.998 53.050 0.111 0.000 0.794 659 N CB 1.201 39.759 38.487 0.118 0.000 1.770 659 N HN 0.564 nan 8.380 nan 0.000 0.612 660 G N -2.206 106.695 108.800 0.169 0.000 2.368 660 G HA2 0.448 4.407 3.960 -0.002 0.000 0.293 660 G HA3 0.448 4.407 3.960 -0.002 0.000 0.293 660 G C -2.327 172.756 174.900 0.305 0.000 1.467 660 G CA -0.973 44.259 45.100 0.221 0.000 0.804 660 G HN 0.611 nan 8.290 nan 0.000 0.535 661 F N 1.130 121.175 119.950 0.158 0.000 2.536 661 F HA 0.691 5.217 4.527 -0.002 0.000 0.322 661 F C 0.106 176.019 175.800 0.188 0.000 1.144 661 F CA -0.753 57.353 58.000 0.176 0.000 0.924 661 F CB 1.895 41.022 39.000 0.212 0.000 1.181 661 F HN 0.781 nan 8.300 nan 0.000 0.438 662 A N 6.002 128.565 122.820 -0.428 0.000 2.260 662 A HA 0.573 4.891 4.320 -0.002 0.000 0.312 662 A C -1.007 176.255 177.584 -0.536 0.000 1.321 662 A CA -0.546 51.289 52.037 -0.337 0.000 0.928 662 A CB 0.424 19.326 19.000 -0.163 0.000 1.158 662 A HN 0.583 nan 8.150 nan 0.000 0.542 663 V N 4.978 124.716 119.914 -0.293 0.000 2.222 663 V HA 0.305 4.424 4.120 -0.002 0.000 0.253 663 V C 0.194 176.264 176.094 -0.039 0.000 1.210 663 V CA -0.104 62.121 62.300 -0.124 0.000 1.079 663 V CB -0.338 31.616 31.823 0.217 0.000 1.265 663 V HN 0.745 nan 8.190 nan 0.000 0.494 664 V N 2.960 122.832 119.914 -0.069 0.000 2.769 664 V HA 0.921 5.040 4.120 -0.002 0.000 0.312 664 V C -0.444 175.652 176.094 0.004 0.000 1.061 664 V CA -1.014 61.265 62.300 -0.034 0.000 0.931 664 V CB 2.102 33.912 31.823 -0.022 0.000 1.010 664 V HN 0.876 nan 8.190 nan 0.000 0.433 665 R N 2.570 123.075 120.500 0.008 0.000 2.739 665 R HA 0.734 5.072 4.340 -0.002 0.000 0.271 665 R C -3.173 173.148 176.300 0.034 0.000 1.010 665 R CA -1.704 54.425 56.100 0.048 0.000 0.897 665 R CB 1.973 32.311 30.300 0.063 0.000 1.236 665 R HN 0.512 nan 8.270 nan 0.000 0.466 666 P HA 0.181 nan 4.420 nan 0.000 0.274 666 P C -2.389 174.988 177.300 0.130 0.000 1.260 666 P CA -1.111 62.062 63.100 0.122 0.000 0.793 666 P CB 0.094 31.874 31.700 0.132 0.000 1.048 667 P HA 0.105 nan 4.420 nan 0.000 0.275 667 P C 0.519 177.906 177.300 0.145 0.000 1.266 667 P CA 0.168 63.350 63.100 0.138 0.000 0.793 667 P CB 0.294 32.105 31.700 0.185 0.000 1.074 668 G N -1.231 107.651 108.800 0.137 0.000 2.659 668 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.197 668 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.197 668 G C 1.126 176.113 174.900 0.144 0.000 1.099 668 G CA 0.350 45.541 45.100 0.152 0.000 0.759 668 G HN 0.734 nan 8.290 nan 0.000 0.715 669 H N -1.508 117.501 119.070 -0.101 0.000 2.546 669 H HA 0.167 4.721 4.556 -0.002 0.000 0.277 669 H C 1.756 176.931 175.328 -0.255 0.000 1.004 669 H CA 0.851 56.788 56.048 -0.185 0.000 1.231 669 H CB -0.082 29.565 29.762 -0.192 0.000 1.382 669 H HN 0.301 nan 8.280 nan 0.000 0.580 670 H N 0.731 119.692 119.070 -0.181 0.000 2.563 670 H HA 0.363 4.917 4.556 -0.002 0.000 0.264 670 H C 0.711 175.952 175.328 -0.144 0.000 0.957 670 H CA 0.461 56.363 56.048 -0.242 0.000 1.173 670 H CB 0.115 29.766 29.762 -0.185 0.000 1.420 670 H HN 0.498 nan 8.280 nan 0.000 0.551 671 A N 1.693 124.534 122.820 0.035 0.000 2.404 671 A HA 0.116 4.434 4.320 -0.002 0.000 0.273 671 A C 0.341 177.966 177.584 0.069 0.000 1.144 671 A CA -0.227 51.844 52.037 0.056 0.000 0.806 671 A CB 0.314 19.388 19.000 0.123 0.000 1.080 671 A HN 0.134 nan 8.150 nan 0.000 0.509 672 D N 0.075 120.470 120.400 -0.009 0.000 2.539 672 D HA 0.108 4.747 4.640 -0.002 0.000 0.276 672 D C 1.389 177.669 176.300 -0.034 0.000 1.206 672 D CA -0.437 53.527 54.000 -0.060 0.000 1.081 672 D CB 0.460 41.213 40.800 -0.077 0.000 1.142 672 D HN 0.702 nan 8.370 nan 0.000 0.595 673 H N -0.441 118.526 119.070 -0.171 0.000 2.357 673 H HA -0.160 4.395 4.556 -0.002 0.000 0.296 673 H C 0.463 175.730 175.328 -0.102 0.000 1.108 673 H CA 2.058 58.018 56.048 -0.146 0.000 1.273 673 H CB 0.389 30.074 29.762 -0.129 0.000 1.367 673 H HN 0.223 nan 8.280 nan 0.000 0.498 674 S N -0.335 115.285 115.700 -0.133 0.000 2.901 674 S HA 0.242 4.711 4.470 -0.002 0.000 0.248 674 S C -0.644 173.960 174.600 0.007 0.000 1.021 674 S CA -0.677 57.446 58.200 -0.127 0.000 1.090 674 S CB 0.774 63.971 63.200 -0.004 0.000 1.039 674 S HN 0.156 nan 8.310 nan 0.000 0.514 675 T N 2.046 116.538 114.554 -0.102 0.000 3.011 675 T HA 0.707 5.056 4.350 -0.002 0.000 0.303 675 T C -0.443 174.273 174.700 0.027 0.000 0.997 675 T CA -0.404 61.713 62.100 0.028 0.000 1.007 675 T CB 1.543 70.401 68.868 -0.018 0.000 1.017 675 T HN 0.559 nan 8.240 nan 0.000 0.443 676 A N 4.857 127.714 122.820 0.062 0.000 2.301 676 A HA 0.948 5.267 4.320 -0.002 0.000 0.298 676 A C -0.074 177.382 177.584 -0.212 0.000 1.185 676 A CA -0.619 51.289 52.037 -0.215 0.000 0.830 676 A CB 0.068 18.696 19.000 -0.620 0.000 1.112 676 A HN 0.986 nan 8.150 nan 0.000 0.508 677 M N 0.185 119.641 119.600 -0.240 0.000 2.790 677 M HA 0.616 5.095 4.480 -0.002 0.000 0.272 677 M C 0.249 176.436 176.300 -0.188 0.000 1.168 677 M CA 0.059 55.252 55.300 -0.179 0.000 0.829 677 M CB 1.156 33.698 32.600 -0.097 0.000 1.675 677 M HN 2.068 nan 8.290 nan 0.000 0.505 678 G N 0.971 109.599 108.800 -0.286 0.000 2.273 678 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.280 678 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.280 678 G C -0.099 174.569 174.900 -0.385 0.000 1.047 678 G CA 0.591 45.355 45.100 -0.560 0.000 0.869 678 G HN 1.559 nan 8.290 nan 0.000 0.502 679 F N -4.184 115.643 119.950 -0.204 0.000 2.656 679 F HA -0.243 4.283 4.527 -0.002 0.000 0.381 679 F C 1.275 176.918 175.800 -0.262 0.000 0.603 679 F CA -0.247 57.658 58.000 -0.158 0.000 1.335 679 F CB -2.181 36.804 39.000 -0.026 0.000 1.836 679 F HN 0.594 nan 8.300 nan 0.000 0.290 680 C N 0.467 119.618 119.300 -0.248 0.000 2.493 680 C HA 0.714 5.173 4.460 -0.002 0.000 0.326 680 C C 1.352 175.945 174.990 -0.661 0.000 1.200 680 C CA -0.350 58.512 59.018 -0.260 0.000 1.739 680 C CB 1.091 28.828 27.740 -0.004 0.000 2.300 680 C HN 0.224 nan 8.230 nan 0.000 0.500 681 F N -0.534 119.291 119.950 -0.209 0.000 2.531 681 F HA 0.438 4.963 4.527 -0.003 0.000 0.273 681 F C 0.103 175.540 175.800 -0.604 0.000 0.960 681 F CA 0.022 57.678 58.000 -0.574 0.000 1.207 681 F CB 0.034 38.549 39.000 -0.808 0.000 1.012 681 F HN 0.338 nan 8.300 nan 0.000 0.738 682 F N 0.278 120.326 119.950 0.164 0.000 2.551 682 F HA 0.359 4.885 4.527 -0.002 0.000 0.316 682 F C 0.143 176.099 175.800 0.260 0.000 1.089 682 F CA -1.625 56.434 58.000 0.098 0.000 0.915 682 F CB 0.638 39.694 39.000 0.093 0.000 1.186 682 F HN -0.270 nan 8.300 nan 0.000 0.456 683 N N 1.331 120.430 118.700 0.665 0.000 2.739 683 N HA 0.049 4.788 4.740 -0.002 0.000 0.266 683 N C 0.725 176.388 175.510 0.255 0.000 1.168 683 N CA 0.257 53.505 53.050 0.329 0.000 1.055 683 N CB 0.446 39.036 38.487 0.172 0.000 1.393 683 N HN 0.582 nan 8.380 nan 0.000 0.514 684 S N 0.944 116.778 115.700 0.224 0.000 2.380 684 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 684 S C 1.946 176.611 174.600 0.109 0.000 1.043 684 S CA 1.245 59.538 58.200 0.155 0.000 1.038 684 S CB -0.005 63.266 63.200 0.118 0.000 0.872 684 S HN 0.411 nan 8.310 nan 0.000 0.456 685 V N 1.776 121.746 119.914 0.094 0.000 2.358 685 V HA -0.162 3.956 4.120 -0.002 0.000 0.246 685 V C 2.653 178.818 176.094 0.118 0.000 1.047 685 V CA 1.655 64.000 62.300 0.074 0.000 1.035 685 V CB -1.208 30.643 31.823 0.048 0.000 0.658 685 V HN 0.564 nan 8.190 nan 0.000 0.452 686 A N -0.228 122.694 122.820 0.170 0.000 1.930 686 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 686 A C 2.163 179.884 177.584 0.228 0.000 1.175 686 A CA 1.644 53.857 52.037 0.294 0.000 0.627 686 A CB -0.500 18.585 19.000 0.142 0.000 0.815 686 A HN 0.501 nan 8.150 nan 0.000 0.443 687 I N -0.118 120.530 120.570 0.131 0.000 2.142 687 I HA -0.301 3.867 4.170 -0.002 0.000 0.240 687 I C 3.015 179.193 176.117 0.102 0.000 1.078 687 I CA 1.162 62.525 61.300 0.105 0.000 1.343 687 I CB -0.416 37.645 38.000 0.102 0.000 1.046 687 I HN 0.343 nan 8.210 nan 0.000 0.405 688 A N -0.144 122.727 122.820 0.085 0.000 1.892 688 A HA -0.351 3.968 4.320 -0.002 0.000 0.218 688 A C 2.550 180.130 177.584 -0.006 0.000 1.188 688 A CA 2.239 54.304 52.037 0.046 0.000 0.631 688 A CB -1.551 17.465 19.000 0.027 0.000 0.822 688 A HN 0.654 nan 8.150 nan 0.000 0.447 689 C N -0.595 118.718 119.300 0.021 0.000 2.359 689 C HA -0.183 4.276 4.460 -0.002 0.000 0.277 689 C C 2.908 177.902 174.990 0.006 0.000 1.192 689 C CA 1.622 60.622 59.018 -0.031 0.000 1.759 689 C CB -1.291 26.393 27.740 -0.093 0.000 2.038 689 C HN 0.615 nan 8.230 nan 0.000 0.448 690 R N -0.042 120.536 120.500 0.130 0.000 2.103 690 R HA -0.127 4.212 4.340 -0.002 0.000 0.242 690 R C 2.284 178.623 176.300 0.065 0.000 1.142 690 R CA 1.545 57.719 56.100 0.124 0.000 0.960 690 R CB -0.821 29.563 30.300 0.140 0.000 0.858 690 R HN 0.668 nan 8.270 nan 0.000 0.439 691 Q N 0.498 120.341 119.800 0.072 0.000 1.993 691 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 691 Q C 2.245 178.230 176.000 -0.026 0.000 0.984 691 Q CA 0.985 56.873 55.803 0.142 0.000 0.837 691 Q CB -0.618 28.319 28.738 0.331 0.000 0.902 691 Q HN 0.146 nan 8.270 nan 0.000 0.423 692 L N 1.433 122.457 121.223 -0.332 0.000 2.064 692 L HA -0.252 4.086 4.340 -0.002 0.000 0.216 692 L C 2.309 179.055 176.870 -0.206 0.000 1.077 692 L CA 1.857 56.410 54.840 -0.480 0.000 0.766 692 L CB -0.925 40.908 42.059 -0.377 0.000 0.890 692 L HN 0.358 nan 8.230 nan 0.000 0.435 693 Q N -1.860 117.881 119.800 -0.098 0.000 2.187 693 Q HA -0.184 4.155 4.340 -0.002 0.000 0.199 693 Q C 2.185 178.180 176.000 -0.008 0.000 0.957 693 Q CA 0.857 56.631 55.803 -0.048 0.000 0.857 693 Q CB -0.086 28.637 28.738 -0.025 0.000 0.929 693 Q HN 0.610 nan 8.270 nan 0.000 0.453 694 Q N 0.473 120.289 119.800 0.026 0.000 2.061 694 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 694 Q C 1.753 177.796 176.000 0.072 0.000 0.984 694 Q CA 1.231 57.069 55.803 0.059 0.000 0.846 694 Q CB 0.118 28.913 28.738 0.095 0.000 0.902 694 Q HN 0.211 nan 8.270 nan 0.000 0.421 695 Q N -0.525 119.339 119.800 0.106 0.000 2.472 695 Q HA 0.082 4.420 4.340 -0.002 0.000 0.208 695 Q C -0.450 175.587 176.000 0.063 0.000 0.958 695 Q CA 0.374 56.263 55.803 0.144 0.000 0.932 695 Q CB 0.859 29.824 28.738 0.379 0.000 1.007 695 Q HN 0.006 nan 8.270 nan 0.000 0.508 696 S N 0.244 115.948 115.700 0.007 0.000 2.571 696 S HA 0.304 4.772 4.470 -0.002 0.000 0.238 696 S C -0.983 173.607 174.600 -0.017 0.000 1.153 696 S CA -0.918 57.277 58.200 -0.009 0.000 1.141 696 S CB 1.003 64.183 63.200 -0.035 0.000 1.133 696 S HN 0.068 nan 8.310 nan 0.000 0.464 697 K N 1.721 122.116 120.400 -0.008 0.000 2.448 697 K HA 0.406 4.725 4.320 -0.002 0.000 0.278 697 K C 1.088 177.673 176.600 -0.024 0.000 1.009 697 K CA 0.484 56.764 56.287 -0.012 0.000 0.995 697 K CB 0.247 32.744 32.500 -0.006 0.000 0.917 697 K HN 0.869 nan 8.250 nan 0.000 0.481 698 A N 1.065 123.867 122.820 -0.030 0.000 3.153 698 A HA -0.233 4.086 4.320 -0.002 0.000 0.265 698 A C 0.595 178.144 177.584 -0.058 0.000 1.212 698 A CA 1.270 53.282 52.037 -0.043 0.000 1.018 698 A CB -2.544 16.432 19.000 -0.040 0.000 1.130 698 A HN 0.870 nan 8.150 nan 0.000 0.873 699 S N -0.459 115.207 115.700 -0.056 0.000 2.573 699 S HA 0.478 4.947 4.470 -0.002 0.000 0.277 699 S C -0.083 174.472 174.600 -0.074 0.000 1.346 699 S CA 0.380 58.539 58.200 -0.069 0.000 1.034 699 S CB 0.889 64.050 63.200 -0.066 0.000 0.879 699 S HN 0.520 nan 8.310 nan 0.000 0.528 700 K N 1.475 121.818 120.400 -0.094 0.000 2.323 700 K HA 0.530 4.848 4.320 -0.002 0.000 0.259 700 K C -0.977 175.647 176.600 0.041 0.000 0.947 700 K CA -0.614 55.625 56.287 -0.079 0.000 0.819 700 K CB 1.215 33.482 32.500 -0.388 0.000 1.109 700 K HN 0.553 nan 8.250 nan 0.000 0.429 701 I N 4.191 124.858 120.570 0.161 0.000 2.465 701 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 701 I C -0.661 175.543 176.117 0.144 0.000 1.014 701 I CA -1.048 60.309 61.300 0.094 0.000 1.093 701 I CB 1.516 39.464 38.000 -0.087 0.000 1.267 701 I HN 0.454 nan 8.210 nan 0.000 0.431 702 L N 7.984 129.284 121.223 0.129 0.000 2.282 702 L HA 0.587 4.926 4.340 -0.002 0.000 0.288 702 L C -0.818 176.015 176.870 -0.061 0.000 1.033 702 L CA 0.120 54.952 54.840 -0.014 0.000 0.807 702 L CB 0.936 43.016 42.059 0.035 0.000 1.209 702 L HN 0.396 nan 8.230 nan 0.000 0.423 703 I N 5.933 126.454 120.570 -0.082 0.000 2.355 703 I HA 0.365 4.534 4.170 -0.002 0.000 0.288 703 I C -0.706 175.377 176.117 -0.057 0.000 0.999 703 I CA -0.745 60.546 61.300 -0.016 0.000 1.163 703 I CB 1.782 39.847 38.000 0.108 0.000 1.316 703 I HN 0.289 nan 8.210 nan 0.000 0.454 704 V N 5.282 125.141 119.914 -0.091 0.000 2.394 704 V HA 0.267 4.385 4.120 -0.002 0.000 0.282 704 V C -0.351 175.667 176.094 -0.125 0.000 1.031 704 V CA -0.338 61.887 62.300 -0.126 0.000 0.881 704 V CB 1.660 33.454 31.823 -0.048 0.000 0.982 704 V HN 0.624 nan 8.190 nan 0.000 0.451 705 D N 4.967 125.308 120.400 -0.098 0.000 2.461 705 D HA 0.206 4.844 4.640 -0.002 0.000 0.240 705 D C 0.149 176.563 176.300 0.190 0.000 1.094 705 D CA -0.686 53.312 54.000 -0.004 0.000 0.868 705 D CB 1.100 41.986 40.800 0.144 0.000 1.062 705 D HN 0.592 nan 8.370 nan 0.000 0.530 706 W N 3.297 124.725 121.300 0.213 0.000 3.239 706 W HA 0.358 5.017 4.660 -0.002 0.000 0.348 706 W C 0.169 176.898 176.519 0.350 0.000 1.183 706 W CA -0.921 56.645 57.345 0.368 0.000 1.819 706 W CB -0.747 29.015 29.460 0.503 0.000 1.091 706 W HN 0.133 nan 8.180 nan 0.000 0.629 707 D N 1.554 122.211 120.400 0.428 0.000 2.506 707 D HA -0.137 4.501 4.640 -0.002 0.000 0.234 707 D C 1.320 177.881 176.300 0.437 0.000 1.143 707 D CA 0.434 54.629 54.000 0.325 0.000 0.871 707 D CB 2.171 42.992 40.800 0.036 0.000 1.190 707 D HN 0.039 nan 8.370 nan 0.000 0.459 708 V N 4.112 124.213 119.914 0.311 0.000 2.913 708 V HA -0.168 3.950 4.120 -0.002 0.000 0.260 708 V C 0.306 176.558 176.094 0.263 0.000 1.098 708 V CA 1.457 63.876 62.300 0.198 0.000 1.121 708 V CB -0.575 31.178 31.823 -0.117 0.000 0.714 708 V HN 0.485 nan 8.190 nan 0.000 0.487 709 H N -0.959 118.466 119.070 0.591 0.000 2.472 709 H HA 0.401 4.955 4.556 -0.002 0.000 0.335 709 H C 0.004 175.650 175.328 0.530 0.000 1.136 709 H CA -0.537 55.887 56.048 0.627 0.000 1.264 709 H CB 0.620 30.781 29.762 0.665 0.000 1.486 709 H HN 0.386 nan 8.280 nan 0.000 0.517 710 H N 1.191 120.444 119.070 0.305 0.000 2.928 710 H HA 0.105 4.659 4.556 -0.003 0.000 0.338 710 H C 0.611 175.931 175.328 -0.013 0.000 1.047 710 H CA -0.004 55.978 56.048 -0.110 0.000 1.435 710 H CB 0.587 30.043 29.762 -0.510 0.000 1.428 710 H HN 0.854 nan 8.280 nan 0.000 0.590 711 G N 4.116 112.667 108.800 -0.415 0.000 3.209 711 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.274 711 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.274 711 G C 0.853 175.313 174.900 -0.734 0.000 0.850 711 G CA -0.097 44.687 45.100 -0.526 0.000 1.907 711 G HN 0.965 nan 8.290 nan 0.000 0.591 712 N N 0.877 119.191 118.700 -0.643 0.000 2.061 712 N HA -0.159 4.580 4.740 -0.002 0.000 0.193 712 N C 2.176 177.501 175.510 -0.307 0.000 1.030 712 N CA 1.625 54.442 53.050 -0.388 0.000 0.856 712 N CB -0.215 38.184 38.487 -0.147 0.000 1.023 712 N HN 0.292 nan 8.380 nan 0.000 0.424 713 G N -0.318 108.326 108.800 -0.261 0.000 2.418 713 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.217 713 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.217 713 G C 1.539 176.267 174.900 -0.286 0.000 1.158 713 G CA 1.393 46.365 45.100 -0.214 0.000 0.771 713 G HN 0.406 nan 8.290 nan 0.000 0.545 714 T N 0.546 114.903 114.554 -0.330 0.000 2.684 714 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 714 T C 2.282 176.663 174.700 -0.532 0.000 1.036 714 T CA 1.681 63.543 62.100 -0.397 0.000 1.148 714 T CB -0.343 68.257 68.868 -0.445 0.000 0.863 714 T HN 0.504 nan 8.240 nan 0.000 0.436 715 Q N 0.372 119.759 119.800 -0.690 0.000 2.096 715 Q HA -0.205 4.133 4.340 -0.002 0.000 0.204 715 Q C 2.360 178.295 176.000 -0.108 0.000 0.982 715 Q CA 1.286 56.897 55.803 -0.320 0.000 0.850 715 Q CB -0.075 28.674 28.738 0.020 0.000 0.901 715 Q HN 0.416 nan 8.270 nan 0.000 0.422 716 Q N -0.269 119.402 119.800 -0.216 0.000 2.123 716 Q HA -0.087 4.252 4.340 -0.002 0.000 0.199 716 Q C 2.160 178.027 176.000 -0.221 0.000 0.966 716 Q CA 1.788 57.469 55.803 -0.202 0.000 0.845 716 Q CB -0.459 28.148 28.738 -0.218 0.000 0.907 716 Q HN 0.429 nan 8.270 nan 0.000 0.439 717 T N 0.927 115.250 114.554 -0.386 0.000 2.665 717 T HA -0.130 4.218 4.350 -0.002 0.000 0.268 717 T C 0.983 175.270 174.700 -0.689 0.000 1.035 717 T CA 1.313 63.020 62.100 -0.655 0.000 1.151 717 T CB -0.210 68.048 68.868 -1.018 0.000 0.862 717 T HN 0.172 nan 8.240 nan 0.000 0.438 718 F N -0.765 119.153 119.950 -0.053 0.000 2.641 718 F HA 0.383 4.908 4.527 -0.003 0.000 0.302 718 F C 1.397 177.229 175.800 0.054 0.000 1.098 718 F CA -1.502 56.488 58.000 -0.016 0.000 1.318 718 F CB -0.495 38.484 39.000 -0.036 0.000 1.035 718 F HN 0.058 nan 8.300 nan 0.000 0.551 719 Y N 1.374 121.691 120.300 0.029 0.000 2.256 719 Y HA -0.199 4.350 4.550 -0.002 0.000 0.288 719 Y C 1.746 177.678 175.900 0.053 0.000 1.155 719 Y CA 1.867 59.995 58.100 0.046 0.000 1.203 719 Y CB -0.071 38.386 38.460 -0.004 0.000 0.980 719 Y HN 0.124 nan 8.280 nan 0.000 0.530 720 Q N -0.471 119.367 119.800 0.063 0.000 2.175 720 Q HA 0.073 4.411 4.340 -0.002 0.000 0.225 720 Q C -0.636 175.357 176.000 -0.011 0.000 0.837 720 Q CA 0.045 55.842 55.803 -0.010 0.000 1.032 720 Q CB 0.508 29.258 28.738 0.019 0.000 1.137 720 Q HN 0.245 nan 8.270 nan 0.000 0.483 721 D N 1.415 121.823 120.400 0.014 0.000 2.464 721 D HA 0.140 4.779 4.640 -0.002 0.000 0.243 721 D C -1.772 174.450 176.300 -0.130 0.000 1.104 721 D CA -2.103 51.897 54.000 0.000 0.000 0.883 721 D CB 1.505 42.388 40.800 0.138 0.000 1.050 721 D HN -0.068 nan 8.370 nan 0.000 0.524 722 P HA -0.112 nan 4.420 nan 0.000 0.231 722 P C 0.879 177.792 177.300 -0.644 0.000 1.158 722 P CA 0.527 63.100 63.100 -0.879 0.000 0.763 722 P CB 0.171 31.435 31.700 -0.726 0.000 0.805 723 S N -1.785 113.767 115.700 -0.247 0.000 2.527 723 S HA 0.090 4.559 4.470 -0.002 0.000 0.222 723 S C 0.815 175.433 174.600 0.030 0.000 0.985 723 S CA -0.075 58.074 58.200 -0.085 0.000 0.921 723 S CB -0.489 62.674 63.200 -0.061 0.000 0.772 723 S HN -0.059 nan 8.310 nan 0.000 0.529 724 V N 2.311 122.184 119.914 -0.069 0.000 2.531 724 V HA 0.549 4.667 4.120 -0.002 0.000 0.301 724 V C -0.879 175.119 176.094 -0.161 0.000 1.034 724 V CA -0.916 61.286 62.300 -0.163 0.000 0.865 724 V CB 1.678 33.161 31.823 -0.566 0.000 0.995 724 V HN 0.428 nan 8.190 nan 0.000 0.424 725 L N 5.875 126.882 121.223 -0.361 0.000 2.272 725 L HA 0.584 4.923 4.340 -0.002 0.000 0.289 725 L C -1.159 175.597 176.870 -0.189 0.000 1.032 725 L CA -0.217 54.365 54.840 -0.429 0.000 0.810 725 L CB 1.012 42.336 42.059 -1.226 0.000 1.205 725 L HN 0.651 nan 8.230 nan 0.000 0.422 726 Y N 6.155 126.361 120.300 -0.157 0.000 2.328 726 Y HA 0.672 5.220 4.550 -0.002 0.000 0.337 726 Y C -0.904 174.939 175.900 -0.096 0.000 0.966 726 Y CA -1.044 57.006 58.100 -0.085 0.000 1.136 726 Y CB 0.999 39.491 38.460 0.052 0.000 1.170 726 Y HN 0.564 nan 8.280 nan 0.000 0.470 727 I N 5.708 125.943 120.570 -0.559 0.000 2.382 727 I HA 0.304 4.473 4.170 -0.002 0.000 0.286 727 I C -0.443 175.282 176.117 -0.653 0.000 1.002 727 I CA -0.656 60.313 61.300 -0.552 0.000 1.135 727 I CB 1.618 39.359 38.000 -0.432 0.000 1.288 727 I HN 0.522 nan 8.210 nan 0.000 0.448 728 S N 6.929 122.307 115.700 -0.537 0.000 2.472 728 S HA 0.764 5.233 4.470 -0.002 0.000 0.303 728 S C -0.842 173.777 174.600 0.031 0.000 1.099 728 S CA -0.522 57.562 58.200 -0.194 0.000 1.077 728 S CB 0.934 64.158 63.200 0.041 0.000 1.031 728 S HN 0.392 nan 8.310 nan 0.000 0.487 729 L N 5.774 127.082 121.223 0.141 0.000 2.296 729 L HA 0.651 4.989 4.340 -0.002 0.000 0.286 729 L C -0.291 176.781 176.870 0.337 0.000 1.023 729 L CA -0.347 54.511 54.840 0.030 0.000 0.812 729 L CB 1.241 43.338 42.059 0.063 0.000 1.223 729 L HN 0.877 nan 8.230 nan 0.000 0.421 730 H N -0.187 118.988 119.070 0.176 0.000 3.046 730 H HA 0.547 5.102 4.556 -0.002 0.000 0.361 730 H C -0.831 174.789 175.328 0.486 0.000 1.235 730 H CA -1.225 55.060 56.048 0.396 0.000 1.146 730 H CB 0.993 31.000 29.762 0.408 0.000 1.859 730 H HN 0.486 nan 8.280 nan 0.000 0.548 731 R N 1.722 122.497 120.500 0.459 0.000 2.421 731 R HA 0.034 4.373 4.340 -0.002 0.000 0.305 731 R C -0.216 176.334 176.300 0.418 0.000 1.039 731 R CA 0.204 56.473 56.100 0.281 0.000 1.003 731 R CB 0.129 30.151 30.300 -0.464 0.000 0.959 731 R HN 0.930 nan 8.270 nan 0.000 0.427 732 H N 2.839 122.070 119.070 0.268 0.000 2.408 732 H HA 0.032 4.586 4.556 -0.002 0.000 0.271 732 H C -0.360 175.102 175.328 0.223 0.000 0.957 732 H CA 0.391 56.608 56.048 0.281 0.000 1.170 732 H CB 0.866 30.727 29.762 0.165 0.000 1.458 732 H HN 0.775 nan 8.280 nan 0.000 0.491 733 D N 2.145 122.682 120.400 0.229 0.000 2.697 733 D HA -0.197 4.441 4.640 -0.002 0.000 0.238 733 D C -0.301 176.037 176.300 0.064 0.000 1.152 733 D CA 1.541 55.624 54.000 0.139 0.000 0.666 733 D CB -1.809 39.062 40.800 0.119 0.000 1.037 733 D HN 0.655 nan 8.370 nan 0.000 0.423 734 D N -0.911 119.558 120.400 0.114 0.000 2.689 734 D HA -0.159 4.479 4.640 -0.002 0.000 0.237 734 D C 1.166 177.422 176.300 -0.075 0.000 1.148 734 D CA 2.596 56.647 54.000 0.084 0.000 0.656 734 D CB -1.119 39.736 40.800 0.092 0.000 1.050 734 D HN 0.947 nan 8.370 nan 0.000 0.426 735 G N 0.091 108.634 108.800 -0.428 0.000 2.157 735 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.248 735 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.248 735 G C 0.495 175.302 174.900 -0.155 0.000 0.979 735 G CA 0.286 45.193 45.100 -0.321 0.000 0.650 735 G HN 0.585 nan 8.290 nan 0.000 0.529 736 N N -0.471 118.180 118.700 -0.081 0.000 2.467 736 N HA 0.543 5.281 4.740 -0.002 0.000 0.278 736 N C -0.786 174.835 175.510 0.185 0.000 1.306 736 N CA -0.247 52.829 53.050 0.043 0.000 0.905 736 N CB 0.570 39.096 38.487 0.065 0.000 1.236 736 N HN 0.319 nan 8.380 nan 0.000 0.509 737 F N 0.528 120.477 119.950 -0.001 0.000 2.591 737 F HA 0.403 4.929 4.527 -0.003 0.000 0.309 737 F C -0.912 174.975 175.800 0.146 0.000 1.098 737 F CA -1.754 56.310 58.000 0.107 0.000 0.937 737 F CB 0.919 40.002 39.000 0.138 0.000 1.250 737 F HN -0.103 nan 8.300 nan 0.000 0.447 738 F N 7.885 127.497 119.950 -0.563 0.000 2.623 738 F HA 0.244 4.770 4.527 -0.002 0.000 0.383 738 F C -1.614 174.128 175.800 -0.098 0.000 1.077 738 F CA -1.053 56.714 58.000 -0.389 0.000 1.268 738 F CB 0.796 39.457 39.000 -0.565 0.000 1.053 738 F HN 0.300 nan 8.300 nan 0.000 0.571 739 P HA 0.219 nan 4.420 nan 0.000 0.262 739 P C 0.644 177.653 177.300 -0.486 0.000 1.304 739 P CA 0.963 63.337 63.100 -1.210 0.000 0.859 739 P CB 0.518 31.418 31.700 -1.333 0.000 1.310 740 G N -0.039 108.635 108.800 -0.210 0.000 2.175 740 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 740 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 740 G C 0.322 175.197 174.900 -0.042 0.000 0.982 740 G CA 0.285 45.307 45.100 -0.130 0.000 0.641 740 G HN 0.594 nan 8.290 nan 0.000 0.527 741 S N -0.818 114.880 115.700 -0.003 0.000 2.745 741 S HA 0.733 5.201 4.470 -0.002 0.000 0.292 741 S C 1.190 175.732 174.600 -0.098 0.000 1.133 741 S CA 0.290 58.505 58.200 0.026 0.000 0.998 741 S CB 1.801 65.056 63.200 0.093 0.000 1.087 741 S HN 2.199 nan 8.310 nan 0.000 0.551 742 G N -0.378 108.196 108.800 -0.377 0.000 2.291 742 G HA2 0.179 4.138 3.960 -0.002 0.000 0.271 742 G HA3 0.179 4.138 3.960 -0.002 0.000 0.271 742 G C 0.247 174.912 174.900 -0.391 0.000 1.099 742 G CA -0.233 44.349 45.100 -0.864 0.000 0.919 742 G HN 1.432 nan 8.290 nan 0.000 0.496 743 A N -0.663 121.986 122.820 -0.286 0.000 2.466 743 A HA 0.633 4.952 4.320 -0.002 0.000 0.238 743 A C 1.777 179.236 177.584 -0.208 0.000 1.074 743 A CA 0.698 52.503 52.037 -0.387 0.000 0.774 743 A CB 0.923 19.875 19.000 -0.079 0.000 1.015 743 A HN 1.564 nan 8.150 nan 0.000 0.498 744 V N 1.451 121.240 119.914 -0.208 0.000 2.469 744 V HA -0.199 3.919 4.120 -0.002 0.000 0.251 744 V C 1.853 177.932 176.094 -0.024 0.000 1.064 744 V CA 2.853 65.093 62.300 -0.100 0.000 1.066 744 V CB -0.822 30.938 31.823 -0.105 0.000 0.667 744 V HN 1.007 nan 8.190 nan 0.000 0.461 745 D N -0.642 119.746 120.400 -0.020 0.000 2.347 745 D HA -0.123 4.515 4.640 -0.002 0.000 0.215 745 D C 0.616 176.946 176.300 0.050 0.000 0.976 745 D CA 0.107 54.111 54.000 0.006 0.000 0.884 745 D CB -0.301 40.506 40.800 0.010 0.000 0.915 745 D HN 0.617 nan 8.370 nan 0.000 0.526 746 E N 1.152 121.403 120.200 0.084 0.000 1.985 746 E HA 0.124 4.473 4.350 -0.002 0.000 0.268 746 E C 1.043 177.790 176.600 0.244 0.000 1.219 746 E CA -0.292 56.233 56.400 0.209 0.000 0.942 746 E CB 1.306 31.117 29.700 0.185 0.000 1.045 746 E HN 0.188 nan 8.360 nan 0.000 0.413 747 V N 0.674 120.669 119.914 0.136 0.000 3.578 747 V HA 0.450 4.569 4.120 -0.002 0.000 0.290 747 V C 0.754 176.723 176.094 -0.208 0.000 1.376 747 V CA 0.326 62.624 62.300 -0.004 0.000 1.083 747 V CB -0.294 31.411 31.823 -0.196 0.000 0.911 747 V HN 0.679 nan 8.190 nan 0.000 0.433 748 G N -0.449 107.997 108.800 -0.590 0.000 2.541 748 G HA2 0.510 4.468 3.960 -0.002 0.000 0.686 748 G HA3 0.510 4.468 3.960 -0.002 0.000 0.686 748 G C -0.593 173.832 174.900 -0.791 0.000 1.286 748 G CA -0.124 44.228 45.100 -1.246 0.000 0.894 748 G HN 1.753 nan 8.290 nan 0.000 0.575 749 A N -0.783 121.684 122.820 -0.589 0.000 2.556 749 A HA 1.206 5.524 4.320 -0.002 0.000 0.294 749 A C 1.341 178.866 177.584 -0.097 0.000 1.091 749 A CA 1.318 53.243 52.037 -0.186 0.000 0.704 749 A CB 1.028 20.036 19.000 0.013 0.000 1.300 749 A HN 3.032 nan 8.150 nan 0.000 0.406 750 G N 0.640 109.419 108.800 -0.036 0.000 2.596 750 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.295 750 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.295 750 G C 1.370 176.262 174.900 -0.012 0.000 1.240 750 G CA 1.061 46.151 45.100 -0.016 0.000 0.985 750 G HN 1.656 nan 8.290 nan 0.000 0.555 751 S N 0.658 116.353 115.700 -0.009 0.000 2.402 751 S HA -0.035 4.433 4.470 -0.002 0.000 0.233 751 S C 2.274 176.887 174.600 0.021 0.000 1.030 751 S CA 2.086 60.286 58.200 -0.000 0.000 1.003 751 S CB -0.539 62.645 63.200 -0.027 0.000 0.813 751 S HN 1.605 nan 8.310 nan 0.000 0.477 752 G N 0.521 109.316 108.800 -0.008 0.000 3.088 752 G HA2 0.067 4.026 3.960 -0.002 0.000 0.212 752 G HA3 0.067 4.026 3.960 -0.002 0.000 0.212 752 G C 0.084 175.036 174.900 0.087 0.000 1.173 752 G CA -0.369 44.759 45.100 0.046 0.000 0.779 752 G HN 0.483 nan 8.290 nan 0.000 0.540 753 E N 0.361 120.537 120.200 -0.040 0.000 2.415 753 E HA 0.358 4.707 4.350 -0.002 0.000 0.260 753 E C 1.355 177.644 176.600 -0.517 0.000 1.016 753 E CA 0.617 56.862 56.400 -0.259 0.000 0.924 753 E CB -0.061 29.536 29.700 -0.172 0.000 0.961 753 E HN 0.234 nan 8.360 nan 0.000 0.459 754 G N 4.052 112.354 108.800 -0.830 0.000 2.218 754 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 754 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 754 G C 0.342 175.054 174.900 -0.313 0.000 0.994 754 G CA 0.057 44.564 45.100 -0.988 0.000 0.637 754 G HN 0.578 nan 8.290 nan 0.000 0.505 755 F N 1.617 121.556 119.950 -0.019 0.000 2.639 755 F HA 0.422 4.948 4.527 -0.002 0.000 0.302 755 F C 0.957 176.769 175.800 0.020 0.000 1.097 755 F CA -0.271 57.772 58.000 0.072 0.000 1.294 755 F CB 0.694 39.702 39.000 0.013 0.000 1.027 755 F HN 0.129 nan 8.300 nan 0.000 0.550 756 N N 1.215 120.011 118.700 0.161 0.000 2.483 756 N HA 0.322 5.061 4.740 -0.002 0.000 0.267 756 N C -1.640 173.972 175.510 0.170 0.000 0.998 756 N CA 0.024 53.204 53.050 0.217 0.000 0.918 756 N CB 1.832 40.496 38.487 0.295 0.000 1.215 756 N HN -0.186 nan 8.380 nan 0.000 0.500 757 V N 3.866 123.771 119.914 -0.015 0.000 2.313 757 V HA 0.308 4.426 4.120 -0.002 0.000 0.278 757 V C -0.207 175.829 176.094 -0.096 0.000 1.017 757 V CA -0.975 61.222 62.300 -0.172 0.000 0.823 757 V CB 0.937 32.419 31.823 -0.568 0.000 1.010 757 V HN 0.557 nan 8.190 nan 0.000 0.443 758 N N 3.677 122.394 118.700 0.029 0.000 2.500 758 N HA 0.222 4.961 4.740 -0.002 0.000 0.236 758 N C -0.168 175.223 175.510 -0.198 0.000 1.022 758 N CA -0.189 52.873 53.050 0.020 0.000 0.935 758 N CB 1.913 40.450 38.487 0.083 0.000 1.147 758 N HN 0.423 nan 8.380 nan 0.000 0.512 759 V N 1.998 121.699 119.914 -0.354 0.000 2.242 759 V HA 0.142 4.260 4.120 -0.002 0.000 0.242 759 V C 0.801 176.334 176.094 -0.934 0.000 1.240 759 V CA -0.624 61.292 62.300 -0.640 0.000 1.211 759 V CB -0.750 30.634 31.823 -0.731 0.000 1.338 759 V HN 0.564 nan 8.190 nan 0.000 0.499 760 A N 5.174 127.556 122.820 -0.731 0.000 2.415 760 A HA 0.432 4.750 4.320 -0.002 0.000 0.309 760 A C -0.295 177.076 177.584 -0.355 0.000 1.356 760 A CA -0.545 51.067 52.037 -0.709 0.000 0.998 760 A CB -0.118 18.538 19.000 -0.572 0.000 1.145 760 A HN 0.791 nan 8.150 nan 0.000 0.545 761 W N 2.307 123.532 121.300 -0.125 0.000 2.303 761 W HA 0.430 5.089 4.660 -0.001 0.000 0.318 761 W C 0.593 177.156 176.519 0.074 0.000 1.362 761 W CA 0.113 57.458 57.345 -0.000 0.000 1.234 761 W CB 0.879 30.400 29.460 0.102 0.000 1.248 761 W HN 0.805 nan 8.180 nan 0.000 0.546 762 A N 2.375 125.391 122.820 0.327 0.000 2.337 762 A HA 0.832 5.150 4.320 -0.002 0.000 0.331 762 A C 0.718 178.407 177.584 0.176 0.000 1.137 762 A CA 0.023 52.196 52.037 0.227 0.000 0.807 762 A CB 1.395 20.495 19.000 0.167 0.000 1.250 762 A HN 1.337 nan 8.150 nan 0.000 0.468 763 G N -0.282 108.601 108.800 0.138 0.000 2.184 763 G HA2 0.411 4.370 3.960 -0.002 0.000 0.206 763 G HA3 0.411 4.370 3.960 -0.002 0.000 0.206 763 G C 1.555 176.502 174.900 0.079 0.000 0.995 763 G CA 0.660 45.816 45.100 0.095 0.000 0.651 763 G HN 3.065 nan 8.290 nan 0.000 0.511 764 G N -1.309 107.550 108.800 0.098 0.000 2.587 764 G HA2 0.132 4.091 3.960 -0.002 0.000 0.212 764 G HA3 0.132 4.091 3.960 -0.002 0.000 0.212 764 G C 0.248 175.197 174.900 0.082 0.000 1.327 764 G CA 0.105 45.257 45.100 0.087 0.000 0.898 764 G HN 1.108 nan 8.290 nan 0.000 0.551 765 L N 0.638 121.911 121.223 0.083 0.000 2.463 765 L HA 0.395 4.733 4.340 -0.002 0.000 0.219 765 L C 0.663 177.573 176.870 0.066 0.000 1.088 765 L CA 0.766 55.663 54.840 0.096 0.000 0.849 765 L CB -0.241 41.888 42.059 0.116 0.000 1.012 765 L HN 0.520 nan 8.230 nan 0.000 0.468 766 D N -0.085 120.343 120.400 0.046 0.000 2.381 766 D HA 0.401 5.039 4.640 -0.002 0.000 0.235 766 D C -2.024 174.281 176.300 0.008 0.000 1.068 766 D CA -1.226 52.788 54.000 0.025 0.000 0.832 766 D CB 1.413 42.231 40.800 0.031 0.000 1.101 766 D HN -0.008 nan 8.370 nan 0.000 0.515 767 P HA 0.285 nan 4.420 nan 0.000 0.275 767 P C -2.691 174.572 177.300 -0.062 0.000 1.270 767 P CA -1.309 61.767 63.100 -0.040 0.000 0.791 767 P CB -0.186 31.482 31.700 -0.053 0.000 1.089 768 P HA 0.320 nan 4.420 nan 0.000 0.293 768 P C -0.904 176.301 177.300 -0.158 0.000 1.313 768 P CA -0.233 62.815 63.100 -0.087 0.000 0.787 768 P CB 0.358 31.937 31.700 -0.201 0.000 0.910 769 M N 3.679 123.133 119.600 -0.243 0.000 2.080 769 M HA 0.622 5.100 4.480 -0.002 0.000 0.350 769 M C 0.465 176.481 176.300 -0.473 0.000 1.173 769 M CA 0.468 55.382 55.300 -0.642 0.000 1.052 769 M CB 0.312 32.035 32.600 -1.461 0.000 1.577 769 M HN 0.634 nan 8.290 nan 0.000 0.455 770 G N 2.423 111.025 108.800 -0.330 0.000 2.726 770 G HA2 0.205 4.164 3.960 -0.002 0.000 0.198 770 G HA3 0.205 4.164 3.960 -0.002 0.000 0.198 770 G C -0.224 174.563 174.900 -0.188 0.000 1.195 770 G CA -0.499 44.477 45.100 -0.208 0.000 0.951 770 G HN 0.418 nan 8.290 nan 0.000 0.532 771 D N 0.707 121.001 120.400 -0.176 0.000 2.133 771 D HA -0.032 4.607 4.640 -0.002 0.000 0.195 771 D C -0.437 175.700 176.300 -0.272 0.000 0.997 771 D CA 1.707 55.556 54.000 -0.251 0.000 0.840 771 D CB -0.860 39.822 40.800 -0.197 0.000 0.947 771 D HN 0.150 nan 8.370 nan 0.000 0.452 772 P HA -0.045 nan 4.420 nan 0.000 0.219 772 P C 1.049 178.282 177.300 -0.111 0.000 1.150 772 P CA 1.126 64.134 63.100 -0.154 0.000 0.814 772 P CB 0.127 31.773 31.700 -0.091 0.000 0.787 773 E N -1.461 118.668 120.200 -0.119 0.000 2.072 773 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 773 E C 1.835 178.454 176.600 0.031 0.000 0.985 773 E CA 1.320 57.640 56.400 -0.133 0.000 0.801 773 E CB -1.087 28.344 29.700 -0.448 0.000 0.750 773 E HN 0.334 nan 8.360 nan 0.000 0.452 774 Y N 0.292 120.529 120.300 -0.105 0.000 2.206 774 Y HA -0.013 4.536 4.550 -0.002 0.000 0.292 774 Y C 2.032 177.915 175.900 -0.029 0.000 1.123 774 Y CA 0.803 58.910 58.100 0.013 0.000 1.142 774 Y CB -0.338 38.024 38.460 -0.164 0.000 1.006 774 Y HN -0.032 nan 8.280 nan 0.000 0.518 775 L N -0.903 120.270 121.223 -0.084 0.000 2.012 775 L HA -0.270 4.068 4.340 -0.002 0.000 0.210 775 L C 2.651 179.520 176.870 -0.002 0.000 1.073 775 L CA 1.331 56.083 54.840 -0.148 0.000 0.748 775 L CB -0.932 40.928 42.059 -0.332 0.000 0.891 775 L HN 0.202 nan 8.230 nan 0.000 0.431 776 A N -0.052 122.770 122.820 0.005 0.000 1.902 776 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 776 A C 2.554 180.177 177.584 0.065 0.000 1.181 776 A CA 1.685 53.742 52.037 0.033 0.000 0.623 776 A CB -0.738 18.280 19.000 0.030 0.000 0.818 776 A HN 0.402 nan 8.150 nan 0.000 0.443 777 A N -1.096 121.795 122.820 0.118 0.000 1.908 777 A HA -0.061 4.257 4.320 -0.002 0.000 0.218 777 A C 1.957 179.554 177.584 0.022 0.000 1.181 777 A CA 1.657 53.730 52.037 0.059 0.000 0.627 777 A CB -0.765 18.275 19.000 0.068 0.000 0.818 777 A HN 0.446 nan 8.150 nan 0.000 0.445 778 F N -0.187 119.714 119.950 -0.081 0.000 2.095 778 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 778 F C 2.599 178.342 175.800 -0.096 0.000 1.104 778 F CA 1.849 59.794 58.000 -0.091 0.000 1.232 778 F CB -0.384 38.555 39.000 -0.101 0.000 0.987 778 F HN 0.117 nan 8.300 nan 0.000 0.475 779 R N -0.202 120.347 120.500 0.081 0.000 2.081 779 R HA -0.138 4.200 4.340 -0.002 0.000 0.235 779 R C 2.130 178.414 176.300 -0.026 0.000 1.131 779 R CA 1.764 57.876 56.100 0.019 0.000 0.960 779 R CB -0.376 29.937 30.300 0.021 0.000 0.856 779 R HN 0.323 nan 8.270 nan 0.000 0.436 780 I N -1.120 119.426 120.570 -0.041 0.000 2.810 780 I HA -0.097 4.071 4.170 -0.002 0.000 0.262 780 I C 1.731 177.781 176.117 -0.112 0.000 1.131 780 I CA 0.520 61.784 61.300 -0.059 0.000 1.453 780 I CB 0.339 38.317 38.000 -0.037 0.000 1.161 780 I HN -0.063 nan 8.210 nan 0.000 0.444 781 V N -0.486 119.326 119.914 -0.170 0.000 2.854 781 V HA 0.011 4.129 4.120 -0.002 0.000 0.236 781 V C 2.123 178.001 176.094 -0.359 0.000 1.157 781 V CA 0.496 62.643 62.300 -0.255 0.000 1.187 781 V CB 0.644 32.303 31.823 -0.274 0.000 0.949 781 V HN 0.053 nan 8.190 nan 0.000 0.488 782 V N 0.262 119.915 119.914 -0.436 0.000 2.261 782 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 782 V C 2.537 178.339 176.094 -0.486 0.000 1.047 782 V CA 2.028 63.964 62.300 -0.607 0.000 1.015 782 V CB -0.613 30.540 31.823 -1.117 0.000 0.642 782 V HN 0.377 nan 8.190 nan 0.000 0.446 783 M N -0.710 118.664 119.600 -0.376 0.000 2.123 783 M HA -0.004 4.475 4.480 -0.002 0.000 0.263 783 M C 0.130 176.328 176.300 -0.170 0.000 1.069 783 M CA 1.764 56.932 55.300 -0.220 0.000 1.133 783 M CB -2.498 30.041 32.600 -0.101 0.000 1.356 783 M HN 0.273 nan 8.290 nan 0.000 0.415 784 P HA -0.055 nan 4.420 nan 0.000 0.216 784 P C 1.847 179.040 177.300 -0.177 0.000 1.153 784 P CA 1.208 64.235 63.100 -0.122 0.000 0.848 784 P CB -0.107 31.534 31.700 -0.099 0.000 0.787 785 I N -0.709 119.658 120.570 -0.339 0.000 2.252 785 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 785 I C 2.290 178.126 176.117 -0.467 0.000 1.102 785 I CA 1.384 62.324 61.300 -0.601 0.000 1.385 785 I CB -0.748 36.653 38.000 -0.998 0.000 1.064 785 I HN -0.084 nan 8.210 nan 0.000 0.414 786 A N 0.902 123.526 122.820 -0.327 0.000 1.902 786 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 786 A C 2.384 179.970 177.584 0.003 0.000 1.181 786 A CA 1.434 53.381 52.037 -0.151 0.000 0.623 786 A CB -0.522 18.390 19.000 -0.148 0.000 0.818 786 A HN 0.327 nan 8.150 nan 0.000 0.443 787 R N -0.887 119.599 120.500 -0.024 0.000 2.115 787 R HA -0.091 4.247 4.340 -0.002 0.000 0.226 787 R C 2.208 178.556 176.300 0.079 0.000 1.100 787 R CA 1.305 57.422 56.100 0.028 0.000 0.980 787 R CB -0.210 30.095 30.300 0.010 0.000 0.875 787 R HN 0.772 nan 8.270 nan 0.000 0.445 788 E N 0.265 120.531 120.200 0.109 0.000 2.072 788 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 788 E C 1.585 178.404 176.600 0.365 0.000 0.985 788 E CA 0.869 57.408 56.400 0.232 0.000 0.801 788 E CB -0.061 29.842 29.700 0.339 0.000 0.750 788 E HN 0.179 nan 8.360 nan 0.000 0.452 789 F N 1.296 121.383 119.950 0.228 0.000 2.134 789 F HA -0.065 4.460 4.527 -0.003 0.000 0.299 789 F C 0.909 176.810 175.800 0.168 0.000 1.097 789 F CA 1.617 59.799 58.000 0.303 0.000 1.264 789 F CB -0.075 39.028 39.000 0.172 0.000 1.001 789 F HN -0.111 nan 8.300 nan 0.000 0.479 790 S N 0.859 116.585 115.700 0.044 0.000 3.681 790 S HA -0.109 4.360 4.470 -0.002 0.000 0.473 790 S C -2.486 171.987 174.600 -0.211 0.000 0.830 790 S CA 0.091 58.247 58.200 -0.073 0.000 1.355 790 S CB -1.232 61.922 63.200 -0.075 0.000 0.892 790 S HN 0.357 nan 8.310 nan 0.000 0.649 791 P HA 0.320 nan 4.420 nan 0.000 0.279 791 P C 0.486 177.763 177.300 -0.038 0.000 1.239 791 P CA -0.312 62.779 63.100 -0.015 0.000 0.789 791 P CB 0.634 32.464 31.700 0.215 0.000 0.933 792 D N 1.270 121.633 120.400 -0.063 0.000 2.219 792 D HA 0.010 4.649 4.640 -0.002 0.000 0.205 792 D C 0.705 176.993 176.300 -0.020 0.000 0.970 792 D CA 1.273 55.246 54.000 -0.045 0.000 0.851 792 D CB 0.372 41.134 40.800 -0.063 0.000 0.943 792 D HN 0.292 nan 8.370 nan 0.000 0.488 793 L N -0.408 120.813 121.223 -0.003 0.000 2.582 793 L HA 0.289 4.628 4.340 -0.002 0.000 0.257 793 L C -1.899 174.982 176.870 0.018 0.000 0.974 793 L CA -0.632 54.208 54.840 -0.000 0.000 0.851 793 L CB 2.467 44.507 42.059 -0.032 0.000 1.424 793 L HN -0.389 nan 8.230 nan 0.000 0.412 794 V N 4.293 124.219 119.914 0.020 0.000 2.444 794 V HA 0.473 4.592 4.120 -0.002 0.000 0.294 794 V C -0.264 175.830 176.094 -0.000 0.000 1.022 794 V CA -0.430 61.881 62.300 0.018 0.000 0.850 794 V CB 1.500 33.347 31.823 0.040 0.000 0.992 794 V HN 0.524 nan 8.190 nan 0.000 0.426 795 L N 5.022 126.229 121.223 -0.026 0.000 2.309 795 L HA 0.661 5.000 4.340 -0.002 0.000 0.282 795 L C -0.585 176.242 176.870 -0.072 0.000 1.036 795 L CA -0.706 54.111 54.840 -0.038 0.000 0.806 795 L CB 1.972 44.005 42.059 -0.042 0.000 1.220 795 L HN 0.379 nan 8.230 nan 0.000 0.429 796 V N 1.711 121.556 119.914 -0.116 0.000 2.409 796 V HA 0.214 4.333 4.120 -0.002 0.000 0.291 796 V C 0.167 176.076 176.094 -0.308 0.000 1.020 796 V CA -0.525 61.614 62.300 -0.269 0.000 0.848 796 V CB 1.626 33.184 31.823 -0.442 0.000 0.990 796 V HN 0.739 nan 8.190 nan 0.000 0.430 797 S N 4.294 119.815 115.700 -0.298 0.000 2.700 797 S HA 0.338 4.806 4.470 -0.002 0.000 0.321 797 S C 0.679 174.947 174.600 -0.553 0.000 1.161 797 S CA -0.152 57.859 58.200 -0.315 0.000 1.078 797 S CB 0.172 63.267 63.200 -0.176 0.000 1.302 797 S HN 0.935 nan 8.310 nan 0.000 0.540 798 A N 3.886 126.373 122.820 -0.555 0.000 3.016 798 A HA 0.584 4.903 4.320 -0.002 0.000 0.303 798 A C 0.838 178.021 177.584 -0.669 0.000 1.507 798 A CA -0.604 51.001 52.037 -0.721 0.000 1.196 798 A CB -0.276 18.531 19.000 -0.323 0.000 1.169 798 A HN 0.701 nan 8.150 nan 0.000 0.544 799 G N -0.572 107.960 108.800 -0.446 0.000 2.448 799 G HA2 0.499 4.458 3.960 -0.002 0.000 0.285 799 G HA3 0.499 4.458 3.960 -0.002 0.000 0.285 799 G C -0.228 174.416 174.900 -0.426 0.000 1.176 799 G CA -0.401 44.507 45.100 -0.320 0.000 0.852 799 G HN 0.521 nan 8.290 nan 0.000 0.530 800 F N -0.160 119.832 119.950 0.070 0.000 2.735 800 F HA 0.154 4.680 4.527 -0.002 0.000 0.304 800 F C 1.164 176.922 175.800 -0.070 0.000 1.119 800 F CA -0.611 57.312 58.000 -0.127 0.000 1.280 800 F CB 1.001 39.873 39.000 -0.213 0.000 0.994 800 F HN 0.461 nan 8.300 nan 0.000 0.520 801 D N 0.157 120.546 120.400 -0.018 0.000 2.355 801 D HA -0.030 4.609 4.640 -0.002 0.000 0.218 801 D C 1.761 177.922 176.300 -0.232 0.000 1.004 801 D CA 0.487 54.206 54.000 -0.468 0.000 0.880 801 D CB -0.212 40.471 40.800 -0.196 0.000 0.911 801 D HN 0.209 nan 8.370 nan 0.000 0.528 802 A N 0.109 122.988 122.820 0.097 0.000 2.238 802 A HA 0.482 4.801 4.320 -0.002 0.000 0.208 802 A C 1.375 179.106 177.584 0.245 0.000 1.177 802 A CA 0.233 52.360 52.037 0.151 0.000 0.804 802 A CB -0.423 18.697 19.000 0.200 0.000 0.823 802 A HN 0.332 nan 8.150 nan 0.000 0.482 803 A N 0.358 123.413 122.820 0.391 0.000 2.425 803 A HA 0.411 4.729 4.320 -0.002 0.000 0.242 803 A C 0.339 178.137 177.584 0.357 0.000 1.077 803 A CA -0.212 52.086 52.037 0.435 0.000 0.781 803 A CB -0.007 19.264 19.000 0.452 0.000 1.020 803 A HN 0.388 nan 8.150 nan 0.000 0.494 804 E N 0.358 120.691 120.200 0.222 0.000 2.465 804 E HA 0.362 4.711 4.350 -0.002 0.000 0.260 804 E C 1.011 177.674 176.600 0.105 0.000 0.980 804 E CA 1.585 58.076 56.400 0.153 0.000 0.927 804 E CB 0.048 29.838 29.700 0.151 0.000 0.934 804 E HN 1.573 nan 8.360 nan 0.000 0.459 805 G N 3.811 112.628 108.800 0.028 0.000 2.183 805 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.168 805 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.168 805 G C -0.632 174.052 174.900 -0.359 0.000 1.008 805 G CA -0.077 44.933 45.100 -0.149 0.000 0.677 805 G HN 0.643 nan 8.290 nan 0.000 0.498 806 H N 0.944 120.040 119.070 0.042 0.000 2.762 806 H HA 0.504 5.058 4.556 -0.002 0.000 0.310 806 H C -2.454 172.923 175.328 0.081 0.000 1.004 806 H CA -1.542 54.554 56.048 0.080 0.000 1.267 806 H CB 1.693 31.529 29.762 0.124 0.000 1.437 806 H HN 0.112 nan 8.280 nan 0.000 0.498 807 P HA -0.035 nan 4.420 nan 0.000 0.269 807 P C 0.816 178.219 177.300 0.173 0.000 1.217 807 P CA 0.216 63.402 63.100 0.145 0.000 0.783 807 P CB 0.799 32.581 31.700 0.136 0.000 0.898 808 A N 5.173 128.079 122.820 0.144 0.000 1.865 808 A HA -0.243 4.076 4.320 -0.002 0.000 0.244 808 A C -0.265 177.458 177.584 0.233 0.000 1.984 808 A CA 2.879 55.010 52.037 0.156 0.000 0.785 808 A CB -2.872 16.210 19.000 0.138 0.000 0.849 808 A HN 0.612 nan 8.150 nan 0.000 0.501 809 P HA 0.001 nan 4.420 nan 0.000 0.229 809 P C 0.991 178.511 177.300 0.366 0.000 1.160 809 P CA 0.974 64.247 63.100 0.288 0.000 0.777 809 P CB -0.115 31.694 31.700 0.181 0.000 0.814 810 L N -2.041 119.398 121.223 0.359 0.000 2.607 810 L HA 0.372 4.711 4.340 -0.002 0.000 0.228 810 L C 1.635 178.759 176.870 0.423 0.000 1.123 810 L CA 0.466 55.555 54.840 0.416 0.000 0.890 810 L CB -0.088 42.248 42.059 0.461 0.000 1.103 810 L HN 0.125 nan 8.230 nan 0.000 0.468 811 G N -1.287 107.729 108.800 0.361 0.000 2.725 811 G HA2 0.101 4.060 3.960 -0.002 0.000 0.100 811 G HA3 0.101 4.060 3.960 -0.002 0.000 0.100 811 G C 0.758 175.585 174.900 -0.122 0.000 2.315 811 G CA 0.058 45.172 45.100 0.022 0.000 1.153 811 G HN 0.221 nan 8.290 nan 0.000 0.325 812 G N -0.298 108.517 108.800 0.025 0.000 2.143 812 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.249 812 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.249 812 G C 0.352 175.253 174.900 0.001 0.000 0.981 812 G CA 0.890 46.005 45.100 0.026 0.000 0.665 812 G HN 1.044 nan 8.290 nan 0.000 0.528 813 Y N -1.466 118.639 120.300 -0.324 0.000 2.545 813 Y HA 0.600 5.148 4.550 -0.002 0.000 0.324 813 Y C 1.327 176.841 175.900 -0.644 0.000 1.220 813 Y CA -0.929 56.903 58.100 -0.447 0.000 1.290 813 Y CB 1.300 39.626 38.460 -0.223 0.000 1.355 813 Y HN 0.189 nan 8.280 nan 0.000 0.516 814 H N -1.173 117.938 119.070 0.067 0.000 2.637 814 H HA 0.235 4.790 4.556 -0.002 0.000 0.245 814 H C -0.757 174.534 175.328 -0.061 0.000 1.190 814 H CA -0.314 55.740 56.048 0.010 0.000 0.934 814 H CB 0.013 29.759 29.762 -0.026 0.000 1.950 814 H HN 0.126 nan 8.280 nan 0.000 0.614 815 V N 1.931 121.801 119.914 -0.073 0.000 2.740 815 V HA 0.105 4.224 4.120 -0.002 0.000 0.303 815 V C 0.895 176.945 176.094 -0.072 0.000 1.054 815 V CA -0.063 62.067 62.300 -0.284 0.000 1.106 815 V CB 1.205 32.542 31.823 -0.808 0.000 0.957 815 V HN 0.621 nan 8.190 nan 0.000 0.486 816 S N 3.342 118.983 115.700 -0.100 0.000 2.690 816 S HA 0.676 5.144 4.470 -0.002 0.000 0.291 816 S C 1.039 175.710 174.600 0.117 0.000 1.138 816 S CA -0.115 58.120 58.200 0.057 0.000 1.013 816 S CB 1.825 65.083 63.200 0.098 0.000 1.053 816 S HN 0.998 nan 8.310 nan 0.000 0.539 817 A N 1.621 124.532 122.820 0.151 0.000 1.902 817 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 817 A C 2.274 179.929 177.584 0.119 0.000 1.181 817 A CA 1.702 53.825 52.037 0.143 0.000 0.623 817 A CB -1.299 17.713 19.000 0.020 0.000 0.818 817 A HN 0.725 nan 8.150 nan 0.000 0.443 818 K N -1.087 119.369 120.400 0.094 0.000 2.074 818 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 818 K C 2.244 179.004 176.600 0.267 0.000 1.048 818 K CA 1.372 57.735 56.287 0.127 0.000 0.926 818 K CB -1.555 30.964 32.500 0.031 0.000 0.713 818 K HN 0.778 nan 8.250 nan 0.000 0.444 819 C N -0.265 119.190 119.300 0.258 0.000 2.432 819 C HA -0.082 4.376 4.460 -0.002 0.000 0.277 819 C C 2.292 177.126 174.990 -0.261 0.000 1.249 819 C CA 1.047 60.056 59.018 -0.016 0.000 1.725 819 C CB -1.502 26.074 27.740 -0.272 0.000 2.028 819 C HN 0.622 nan 8.230 nan 0.000 0.477 820 F N 1.657 121.480 119.950 -0.211 0.000 2.126 820 F HA 0.057 4.582 4.527 -0.003 0.000 0.299 820 F C 2.605 178.290 175.800 -0.191 0.000 1.096 820 F CA 1.841 59.614 58.000 -0.379 0.000 1.255 820 F CB -1.284 37.568 39.000 -0.247 0.000 0.997 820 F HN 0.349 nan 8.300 nan 0.000 0.479 821 G N -1.428 107.456 108.800 0.141 0.000 2.440 821 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 821 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 821 G C 1.620 176.635 174.900 0.191 0.000 1.154 821 G CA 0.885 46.073 45.100 0.147 0.000 0.767 821 G HN 0.338 nan 8.290 nan 0.000 0.552 822 Y N 0.968 121.279 120.300 0.018 0.000 2.242 822 Y HA 0.068 4.617 4.550 -0.002 0.000 0.291 822 Y C 2.910 178.744 175.900 -0.110 0.000 1.137 822 Y CA 0.974 59.075 58.100 0.002 0.000 1.181 822 Y CB -0.292 38.198 38.460 0.050 0.000 0.989 822 Y HN 0.133 nan 8.280 nan 0.000 0.527 823 M N -1.217 118.206 119.600 -0.295 0.000 2.086 823 M HA -0.246 4.232 4.480 -0.002 0.000 0.261 823 M C 1.980 178.284 176.300 0.006 0.000 1.067 823 M CA 2.229 57.180 55.300 -0.582 0.000 1.116 823 M CB -0.773 31.245 32.600 -0.971 0.000 1.348 823 M HN 0.120 nan 8.290 nan 0.000 0.407 824 T N 0.092 114.765 114.554 0.199 0.000 2.635 824 T HA -0.274 4.075 4.350 -0.002 0.000 0.267 824 T C 1.735 176.572 174.700 0.227 0.000 1.040 824 T CA 1.753 64.078 62.100 0.374 0.000 1.156 824 T CB -0.406 68.680 68.868 0.363 0.000 0.863 824 T HN 0.469 nan 8.240 nan 0.000 0.430 825 Q N 0.466 120.360 119.800 0.157 0.000 2.096 825 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 825 Q C 2.404 178.451 176.000 0.078 0.000 0.982 825 Q CA 1.517 57.400 55.803 0.133 0.000 0.850 825 Q CB -0.106 28.752 28.738 0.200 0.000 0.901 825 Q HN 0.638 nan 8.270 nan 0.000 0.422 826 Q N -0.027 119.768 119.800 -0.007 0.000 2.079 826 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 826 Q C 2.230 178.308 176.000 0.131 0.000 0.974 826 Q CA 1.199 57.011 55.803 0.015 0.000 0.840 826 Q CB -0.073 28.652 28.738 -0.023 0.000 0.898 826 Q HN 0.421 nan 8.270 nan 0.000 0.430 827 L N 0.017 121.376 121.223 0.227 0.000 2.191 827 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 827 L C 2.265 179.220 176.870 0.141 0.000 1.103 827 L CA 0.798 55.765 54.840 0.212 0.000 0.769 827 L CB -0.325 41.907 42.059 0.287 0.000 0.908 827 L HN 0.344 nan 8.230 nan 0.000 0.438 828 M N -0.532 119.148 119.600 0.134 0.000 2.460 828 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 828 M C 1.406 177.754 176.300 0.081 0.000 1.071 828 M CA 0.994 56.358 55.300 0.105 0.000 1.096 828 M CB -0.264 32.401 32.600 0.108 0.000 1.408 828 M HN 0.241 nan 8.290 nan 0.000 0.463 829 N N 0.604 119.349 118.700 0.075 0.000 2.550 829 N HA 0.089 4.827 4.740 -0.002 0.000 0.186 829 N C 0.087 175.627 175.510 0.050 0.000 1.110 829 N CA 0.661 53.746 53.050 0.058 0.000 0.912 829 N CB -0.032 38.485 38.487 0.051 0.000 0.968 829 N HN 0.333 nan 8.380 nan 0.000 0.448 830 L N -0.465 120.792 121.223 0.057 0.000 2.344 830 L HA 0.497 4.835 4.340 -0.002 0.000 0.272 830 L C 1.004 177.901 176.870 0.044 0.000 1.035 830 L CA -0.788 54.081 54.840 0.048 0.000 0.807 830 L CB 1.216 43.306 42.059 0.052 0.000 1.237 830 L HN -0.078 nan 8.230 nan 0.000 0.442 831 A N 1.767 124.606 122.820 0.032 0.000 2.872 831 A HA -0.044 4.275 4.320 -0.002 0.000 0.273 831 A C 1.277 178.874 177.584 0.022 0.000 1.442 831 A CA 0.939 52.989 52.037 0.022 0.000 0.801 831 A CB -2.187 16.829 19.000 0.028 0.000 1.031 831 A HN 1.818 nan 8.150 nan 0.000 0.582 832 G N -2.431 106.384 108.800 0.025 0.000 2.168 832 G HA2 0.242 4.201 3.960 -0.002 0.000 0.263 832 G HA3 0.242 4.201 3.960 -0.002 0.000 0.263 832 G C 1.220 176.141 174.900 0.036 0.000 0.977 832 G CA 1.010 46.126 45.100 0.026 0.000 0.659 832 G HN 2.932 nan 8.290 nan 0.000 0.533 833 G N -1.479 107.347 108.800 0.044 0.000 2.175 833 G HA2 0.191 4.149 3.960 -0.002 0.000 0.244 833 G HA3 0.191 4.149 3.960 -0.002 0.000 0.244 833 G C 0.764 175.699 174.900 0.058 0.000 0.982 833 G CA 1.124 46.258 45.100 0.056 0.000 0.641 833 G HN 2.276 nan 8.290 nan 0.000 0.527 834 A N 0.491 123.339 122.820 0.046 0.000 2.655 834 A HA 0.622 4.941 4.320 -0.002 0.000 0.297 834 A C 0.253 177.866 177.584 0.049 0.000 1.461 834 A CA 0.482 52.545 52.037 0.043 0.000 1.146 834 A CB 0.200 19.215 19.000 0.024 0.000 1.108 834 A HN 1.127 nan 8.150 nan 0.000 0.550 835 V N 3.358 123.314 119.914 0.069 0.000 2.588 835 V HA 0.449 4.567 4.120 -0.002 0.000 0.304 835 V C -0.505 175.646 176.094 0.095 0.000 1.042 835 V CA -0.496 61.853 62.300 0.082 0.000 0.877 835 V CB 1.969 33.860 31.823 0.112 0.000 0.996 835 V HN 0.468 nan 8.190 nan 0.000 0.425 836 V N 5.996 125.956 119.914 0.076 0.000 2.447 836 V HA 0.465 4.583 4.120 -0.002 0.000 0.292 836 V C -0.297 175.841 176.094 0.074 0.000 1.021 836 V CA -0.465 61.885 62.300 0.084 0.000 0.850 836 V CB 1.688 33.536 31.823 0.041 0.000 1.005 836 V HN 0.628 nan 8.190 nan 0.000 0.426 837 L N 3.918 125.236 121.223 0.158 0.000 2.334 837 L HA 0.871 5.209 4.340 -0.002 0.000 0.277 837 L C 0.346 177.226 176.870 0.016 0.000 1.075 837 L CA -0.393 54.530 54.840 0.139 0.000 0.804 837 L CB 1.613 43.947 42.059 0.458 0.000 1.174 837 L HN 0.714 nan 8.230 nan 0.000 0.438 838 A N 3.802 126.569 122.820 -0.089 0.000 2.356 838 A HA 0.492 4.810 4.320 -0.002 0.000 0.310 838 A C -0.528 176.950 177.584 -0.178 0.000 1.075 838 A CA -0.577 51.361 52.037 -0.165 0.000 0.746 838 A CB 1.369 20.304 19.000 -0.108 0.000 1.221 838 A HN 0.739 nan 8.150 nan 0.000 0.443 839 L N 2.547 123.650 121.223 -0.200 0.000 2.540 839 L HA 0.060 4.398 4.340 -0.002 0.000 0.276 839 L C 0.508 177.315 176.870 -0.105 0.000 1.212 839 L CA 0.504 55.281 54.840 -0.104 0.000 0.893 839 L CB 0.388 42.434 42.059 -0.022 0.000 1.138 839 L HN 0.879 nan 8.230 nan 0.000 0.491 840 E N 2.992 123.104 120.200 -0.147 0.000 3.880 840 E HA 0.322 4.671 4.350 -0.002 0.000 0.303 840 E C 0.235 176.833 176.600 -0.003 0.000 0.829 840 E CA 0.001 56.320 56.400 -0.136 0.000 1.350 840 E CB -0.245 29.224 29.700 -0.385 0.000 2.520 840 E HN 0.693 nan 8.360 nan 0.000 0.506 841 G N -0.837 107.979 108.800 0.027 0.000 2.531 841 G HA2 0.474 4.433 3.960 -0.002 0.000 0.281 841 G HA3 0.474 4.433 3.960 -0.002 0.000 0.281 841 G C -0.086 174.928 174.900 0.190 0.000 1.382 841 G CA 0.064 45.284 45.100 0.200 0.000 1.045 841 G HN 0.561 nan 8.290 nan 0.000 0.533 842 G N -1.928 107.032 108.800 0.267 0.000 3.338 842 G HA2 0.250 4.209 3.960 -0.002 0.000 0.686 842 G HA3 0.250 4.209 3.960 -0.002 0.000 0.686 842 G C -0.175 175.008 174.900 0.471 0.000 1.053 842 G CA 0.654 45.925 45.100 0.284 0.000 0.852 842 G HN 2.043 nan 8.290 nan 0.000 0.545 843 H N -0.318 119.072 119.070 0.534 0.000 3.540 843 H HA 0.382 4.937 4.556 -0.002 0.000 0.259 843 H C 0.245 175.720 175.328 0.245 0.000 1.197 843 H CA 0.241 56.482 56.048 0.321 0.000 1.136 843 H CB 0.717 30.627 29.762 0.247 0.000 1.605 843 H HN 0.500 nan 8.280 nan 0.000 0.657 844 D N 2.085 122.368 120.400 -0.195 0.000 2.371 844 D HA -0.013 4.626 4.640 -0.002 0.000 0.256 844 D C 1.112 177.382 176.300 -0.051 0.000 1.193 844 D CA -0.087 53.725 54.000 -0.313 0.000 0.881 844 D CB 1.129 41.619 40.800 -0.516 0.000 1.143 844 D HN 0.413 nan 8.370 nan 0.000 0.473 845 L N 3.146 124.369 121.223 0.000 0.000 2.017 845 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 845 L C 2.711 179.600 176.870 0.032 0.000 1.073 845 L CA 1.375 56.249 54.840 0.057 0.000 0.745 845 L CB -0.846 41.266 42.059 0.088 0.000 0.894 845 L HN 0.529 nan 8.230 nan 0.000 0.432 846 T N -0.467 114.088 114.554 0.002 0.000 2.674 846 T HA -0.177 4.172 4.350 -0.002 0.000 0.265 846 T C 1.992 176.684 174.700 -0.013 0.000 1.039 846 T CA 1.523 63.620 62.100 -0.007 0.000 1.150 846 T CB -0.104 68.756 68.868 -0.014 0.000 0.864 846 T HN 0.338 nan 8.240 nan 0.000 0.427 847 A N 2.405 125.218 122.820 -0.011 0.000 1.884 847 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 847 A C 2.488 180.067 177.584 -0.009 0.000 1.197 847 A CA 2.281 54.328 52.037 0.017 0.000 0.637 847 A CB -1.109 17.924 19.000 0.056 0.000 0.827 847 A HN 0.918 nan 8.150 nan 0.000 0.450 848 I N -2.729 117.871 120.570 0.050 0.000 2.394 848 I HA -0.188 3.981 4.170 -0.002 0.000 0.251 848 I C 2.276 178.354 176.117 -0.065 0.000 1.136 848 I CA 1.660 62.987 61.300 0.045 0.000 1.425 848 I CB -0.867 37.286 38.000 0.256 0.000 1.079 848 I HN 0.282 nan 8.210 nan 0.000 0.425 849 C N 1.826 121.117 119.300 -0.015 0.000 2.453 849 C HA -0.100 4.358 4.460 -0.002 0.000 0.277 849 C C 2.462 177.395 174.990 -0.095 0.000 1.262 849 C CA 0.971 59.975 59.018 -0.023 0.000 1.718 849 C CB -1.070 26.675 27.740 0.009 0.000 2.031 849 C HN 0.574 nan 8.230 nan 0.000 0.480 850 D N 1.286 121.627 120.400 -0.099 0.000 2.106 850 D HA -0.128 4.510 4.640 -0.002 0.000 0.191 850 D C 2.303 178.488 176.300 -0.193 0.000 0.997 850 D CA 1.966 55.900 54.000 -0.110 0.000 0.834 850 D CB -0.631 40.130 40.800 -0.066 0.000 0.956 850 D HN 0.503 nan 8.370 nan 0.000 0.448 851 A N 0.689 123.300 122.820 -0.347 0.000 1.877 851 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 851 A C 2.451 179.605 177.584 -0.717 0.000 1.186 851 A CA 2.021 53.663 52.037 -0.657 0.000 0.620 851 A CB -0.591 17.566 19.000 -1.404 0.000 0.822 851 A HN 0.195 nan 8.150 nan 0.000 0.443 852 S N -0.445 114.879 115.700 -0.626 0.000 2.370 852 S HA -0.203 4.265 4.470 -0.002 0.000 0.226 852 S C 1.924 176.324 174.600 -0.333 0.000 1.033 852 S CA 1.409 59.380 58.200 -0.382 0.000 1.011 852 S CB -0.320 62.864 63.200 -0.025 0.000 0.852 852 S HN 0.733 nan 8.310 nan 0.000 0.457 853 E N 1.441 121.515 120.200 -0.211 0.000 2.031 853 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 853 E C 2.283 178.808 176.600 -0.125 0.000 0.994 853 E CA 1.045 57.359 56.400 -0.142 0.000 0.800 853 E CB -0.310 29.329 29.700 -0.102 0.000 0.752 853 E HN 0.455 nan 8.360 nan 0.000 0.447 854 A N 0.757 123.508 122.820 -0.115 0.000 1.892 854 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 854 A C 2.548 180.114 177.584 -0.029 0.000 1.188 854 A CA 1.815 53.819 52.037 -0.056 0.000 0.631 854 A CB -1.148 17.834 19.000 -0.031 0.000 0.822 854 A HN 0.558 nan 8.150 nan 0.000 0.447 855 C N -1.480 117.781 119.300 -0.065 0.000 2.425 855 C HA -0.027 4.431 4.460 -0.002 0.000 0.277 855 C C 2.746 177.701 174.990 -0.059 0.000 1.280 855 C CA 0.990 60.010 59.018 0.004 0.000 1.744 855 C CB -1.235 26.543 27.740 0.062 0.000 1.989 855 C HN 0.465 nan 8.230 nan 0.000 0.491 856 V N 1.272 121.080 119.914 -0.176 0.000 2.453 856 V HA -0.127 3.992 4.120 -0.002 0.000 0.247 856 V C 2.723 178.804 176.094 -0.022 0.000 1.048 856 V CA 1.908 64.144 62.300 -0.106 0.000 1.049 856 V CB -1.227 30.517 31.823 -0.131 0.000 0.672 856 V HN 0.563 nan 8.190 nan 0.000 0.457 857 A N 0.323 123.125 122.820 -0.029 0.000 1.917 857 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 857 A C 2.405 180.004 177.584 0.025 0.000 1.182 857 A CA 2.396 54.429 52.037 -0.005 0.000 0.633 857 A CB -0.745 18.247 19.000 -0.014 0.000 0.819 857 A HN 0.582 nan 8.150 nan 0.000 0.448 858 A N -0.547 122.301 122.820 0.047 0.000 1.897 858 A HA 0.052 4.371 4.320 -0.002 0.000 0.215 858 A C 2.149 179.786 177.584 0.089 0.000 1.181 858 A CA 1.314 53.401 52.037 0.084 0.000 0.620 858 A CB -0.537 18.536 19.000 0.122 0.000 0.821 858 A HN 0.469 nan 8.150 nan 0.000 0.443 859 L N -0.699 120.578 121.223 0.089 0.000 2.083 859 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 859 L C 2.472 179.389 176.870 0.079 0.000 1.083 859 L CA 1.036 55.938 54.840 0.103 0.000 0.752 859 L CB -0.493 41.641 42.059 0.125 0.000 0.899 859 L HN 0.367 nan 8.230 nan 0.000 0.433 860 L N -0.810 120.447 121.223 0.056 0.000 2.141 860 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 860 L C 1.548 178.433 176.870 0.025 0.000 1.094 860 L CA 1.206 56.065 54.840 0.032 0.000 0.763 860 L CB -0.346 41.720 42.059 0.012 0.000 0.908 860 L HN 0.523 nan 8.230 nan 0.000 0.437 861 G N -1.137 107.685 108.800 0.037 0.000 2.234 861 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.153 861 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.153 861 G C 0.106 175.027 174.900 0.035 0.000 1.013 861 G CA -0.220 44.903 45.100 0.038 0.000 0.712 861 G HN 0.316 nan 8.290 nan 0.000 0.491 862 N N 0.553 119.271 118.700 0.030 0.000 2.412 862 N HA 0.189 4.927 4.740 -0.002 0.000 0.254 862 N C -0.128 175.413 175.510 0.052 0.000 1.232 862 N CA 0.416 53.483 53.050 0.027 0.000 0.880 862 N CB 0.320 38.816 38.487 0.016 0.000 1.076 862 N HN 0.387 nan 8.380 nan 0.000 0.458 863 R N 2.073 122.601 120.500 0.046 0.000 2.387 863 R HA 0.370 4.708 4.340 -0.002 0.000 0.314 863 R C -0.569 175.753 176.300 0.036 0.000 0.958 863 R CA -0.832 55.310 56.100 0.071 0.000 0.846 863 R CB 1.781 32.120 30.300 0.065 0.000 1.147 863 R HN 0.321 nan 8.270 nan 0.000 0.447 864 V N 1.843 121.788 119.914 0.052 0.000 2.649 864 V HA 0.066 4.184 4.120 -0.002 0.000 0.292 864 V C 0.185 176.184 176.094 -0.157 0.000 1.055 864 V CA -0.369 61.889 62.300 -0.070 0.000 1.023 864 V CB 1.302 33.072 31.823 -0.089 0.000 0.992 864 V HN 0.634 nan 8.190 nan 0.000 0.480 865 D N 5.819 126.096 120.400 -0.204 0.000 2.428 865 D HA 0.293 4.931 4.640 -0.002 0.000 0.221 865 D C -1.234 174.891 176.300 -0.292 0.000 1.123 865 D CA -2.204 51.681 54.000 -0.192 0.000 0.869 865 D CB 1.730 42.438 40.800 -0.153 0.000 1.032 865 D HN 0.266 nan 8.370 nan 0.000 0.506 866 P HA -0.101 nan 4.420 nan 0.000 0.225 866 P C 1.469 178.734 177.300 -0.059 0.000 1.148 866 P CA 0.532 63.572 63.100 -0.101 0.000 0.779 866 P CB 0.506 32.219 31.700 0.022 0.000 0.780 867 L N 0.195 121.362 121.223 -0.094 0.000 2.492 867 L HA -0.034 4.305 4.340 -0.002 0.000 0.223 867 L C 2.627 179.402 176.870 -0.158 0.000 1.132 867 L CA 1.089 55.880 54.840 -0.082 0.000 0.850 867 L CB -0.789 41.240 42.059 -0.049 0.000 0.966 867 L HN 0.053 nan 8.230 nan 0.000 0.454 868 S N -1.409 114.142 115.700 -0.249 0.000 2.447 868 S HA -0.051 4.418 4.470 -0.002 0.000 0.233 868 S C 0.771 175.161 174.600 -0.351 0.000 1.006 868 S CA 0.591 58.623 58.200 -0.280 0.000 0.957 868 S CB -0.132 62.881 63.200 -0.311 0.000 0.773 868 S HN 0.266 nan 8.310 nan 0.000 0.507 869 E N 1.053 120.960 120.200 -0.489 0.000 2.145 869 E HA 0.329 4.677 4.350 -0.002 0.000 0.270 869 E C 0.172 176.594 176.600 -0.298 0.000 0.906 869 E CA -0.461 55.585 56.400 -0.591 0.000 0.761 869 E CB 1.535 30.395 29.700 -1.399 0.000 1.116 869 E HN 0.229 nan 8.360 nan 0.000 0.408 870 E N 2.035 122.122 120.200 -0.187 0.000 2.046 870 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 870 E C 1.725 178.323 176.600 -0.003 0.000 0.982 870 E CA 0.902 57.256 56.400 -0.076 0.000 0.800 870 E CB -0.059 29.600 29.700 -0.069 0.000 0.756 870 E HN 0.722 nan 8.360 nan 0.000 0.449 871 G N -0.185 108.618 108.800 0.005 0.000 2.535 871 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 871 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 871 G C 0.638 175.690 174.900 0.254 0.000 1.122 871 G CA 0.113 45.271 45.100 0.097 0.000 0.769 871 G HN 0.207 nan 8.290 nan 0.000 0.549 872 W N 0.421 121.687 121.300 -0.056 0.000 3.256 872 W HA 0.377 5.036 4.660 -0.002 0.000 0.269 872 W C 1.956 178.456 176.519 -0.031 0.000 1.310 872 W CA -0.582 56.735 57.345 -0.046 0.000 1.673 872 W CB 0.208 29.633 29.460 -0.059 0.000 1.115 872 W HN 0.196 nan 8.180 nan 0.000 0.686 873 K N -0.264 120.236 120.400 0.165 0.000 2.356 873 K HA -0.025 4.294 4.320 -0.002 0.000 0.195 873 K C 0.964 177.598 176.600 0.056 0.000 1.037 873 K CA 0.101 56.441 56.287 0.089 0.000 1.014 873 K CB 0.203 32.734 32.500 0.052 0.000 0.815 873 K HN -0.097 nan 8.250 nan 0.000 0.507 874 Q N 2.007 121.839 119.800 0.053 0.000 2.364 874 Q HA 0.024 4.363 4.340 -0.002 0.000 0.267 874 Q C -0.846 175.157 176.000 0.005 0.000 0.999 874 Q CA 0.352 56.167 55.803 0.020 0.000 0.886 874 Q CB 0.723 29.469 28.738 0.013 0.000 1.243 874 Q HN -0.103 nan 8.270 nan 0.000 0.415 875 K N 4.654 125.051 120.400 -0.005 0.000 2.295 875 K HA 0.231 4.549 4.320 -0.002 0.000 0.270 875 K C -2.119 174.464 176.600 -0.028 0.000 1.011 875 K CA -1.540 54.740 56.287 -0.011 0.000 0.953 875 K CB 0.248 32.743 32.500 -0.008 0.000 0.956 875 K HN 0.595 nan 8.250 nan 0.000 0.477 876 P HA -0.051 nan 4.420 nan 0.000 0.269 876 P C -0.910 176.361 177.300 -0.049 0.000 1.209 876 P CA -0.308 62.762 63.100 -0.050 0.000 0.776 876 P CB 0.314 31.998 31.700 -0.027 0.000 0.876 877 N N 1.842 120.494 118.700 -0.081 0.000 2.371 877 N HA -0.053 4.685 4.740 -0.002 0.000 0.243 877 N C 0.839 176.327 175.510 -0.038 0.000 1.287 877 N CA -0.254 52.755 53.050 -0.069 0.000 0.911 877 N CB -0.098 38.328 38.487 -0.102 0.000 1.142 877 N HN 0.118 nan 8.380 nan 0.000 0.451 878 L N 1.204 122.413 121.223 -0.022 0.000 2.109 878 L HA 0.027 4.365 4.340 -0.002 0.000 0.207 878 L C 1.467 178.348 176.870 0.019 0.000 1.086 878 L CA 1.359 56.199 54.840 0.001 0.000 0.760 878 L CB -1.884 40.176 42.059 0.002 0.000 0.910 878 L HN 0.691 nan 8.230 nan 0.000 0.437 879 N N -0.548 118.158 118.700 0.011 0.000 2.061 879 N HA -0.223 4.516 4.740 -0.002 0.000 0.193 879 N C 1.849 177.419 175.510 0.100 0.000 1.030 879 N CA 1.412 54.488 53.050 0.043 0.000 0.856 879 N CB -0.096 38.405 38.487 0.023 0.000 1.023 879 N HN 0.403 nan 8.380 nan 0.000 0.424 880 A N 1.385 124.239 122.820 0.057 0.000 1.877 880 A HA -0.138 4.180 4.320 -0.002 0.000 0.216 880 A C 2.145 179.865 177.584 0.227 0.000 1.186 880 A CA 1.106 53.257 52.037 0.190 0.000 0.620 880 A CB -0.724 18.247 19.000 -0.048 0.000 0.822 880 A HN 0.211 nan 8.150 nan 0.000 0.443 881 I N -1.206 119.425 120.570 0.102 0.000 2.163 881 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 881 I C 2.764 178.918 176.117 0.062 0.000 1.085 881 I CA 1.969 63.310 61.300 0.069 0.000 1.347 881 I CB -0.470 37.551 38.000 0.035 0.000 1.044 881 I HN 0.367 nan 8.210 nan 0.000 0.408 882 R N 0.891 121.429 120.500 0.063 0.000 2.080 882 R HA -0.165 4.174 4.340 -0.002 0.000 0.236 882 R C 2.550 178.882 176.300 0.054 0.000 1.137 882 R CA 2.136 58.267 56.100 0.052 0.000 0.943 882 R CB -0.144 30.189 30.300 0.055 0.000 0.846 882 R HN 0.222 nan 8.270 nan 0.000 0.431 883 S N 0.553 116.312 115.700 0.098 0.000 2.370 883 S HA -0.134 4.334 4.470 -0.002 0.000 0.226 883 S C 1.841 176.417 174.600 -0.039 0.000 1.033 883 S CA 1.280 59.516 58.200 0.061 0.000 1.011 883 S CB -0.196 63.123 63.200 0.197 0.000 0.852 883 S HN 0.256 nan 8.310 nan 0.000 0.457 884 L N 0.885 122.104 121.223 -0.007 0.000 2.072 884 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 884 L C 2.643 179.490 176.870 -0.038 0.000 1.079 884 L CA 1.032 55.833 54.840 -0.064 0.000 0.752 884 L CB -0.454 41.594 42.059 -0.018 0.000 0.906 884 L HN 0.185 nan 8.230 nan 0.000 0.436 885 E N 0.653 120.849 120.200 -0.007 0.000 2.070 885 E HA -0.268 4.081 4.350 -0.002 0.000 0.197 885 E C 2.168 178.763 176.600 -0.009 0.000 1.004 885 E CA 1.758 58.156 56.400 -0.004 0.000 0.805 885 E CB -0.214 29.490 29.700 0.007 0.000 0.744 885 E HN 0.396 nan 8.360 nan 0.000 0.451 886 A N -0.213 122.599 122.820 -0.013 0.000 1.940 886 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 886 A C 2.508 180.080 177.584 -0.020 0.000 1.176 886 A CA 1.750 53.776 52.037 -0.018 0.000 0.631 886 A CB -0.718 18.269 19.000 -0.022 0.000 0.814 886 A HN 0.200 nan 8.150 nan 0.000 0.446 887 V N 0.078 119.971 119.914 -0.035 0.000 2.307 887 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 887 V C 2.417 178.549 176.094 0.062 0.000 1.045 887 V CA 2.019 64.321 62.300 0.003 0.000 1.024 887 V CB -0.717 31.053 31.823 -0.087 0.000 0.651 887 V HN 0.578 nan 8.190 nan 0.000 0.449 888 I N -0.280 120.301 120.570 0.018 0.000 2.127 888 I HA -0.287 3.881 4.170 -0.002 0.000 0.241 888 I C 2.752 178.892 176.117 0.038 0.000 1.075 888 I CA 1.970 63.290 61.300 0.034 0.000 1.334 888 I CB -0.509 37.495 38.000 0.006 0.000 1.040 888 I HN 0.212 nan 8.210 nan 0.000 0.405 889 R N 0.864 121.370 120.500 0.010 0.000 2.094 889 R HA -0.196 4.143 4.340 -0.002 0.000 0.239 889 R C 2.342 178.626 176.300 -0.026 0.000 1.137 889 R CA 2.198 58.292 56.100 -0.010 0.000 0.943 889 R CB -0.396 29.896 30.300 -0.014 0.000 0.850 889 R HN 0.175 nan 8.270 nan 0.000 0.433 890 V N 0.296 120.194 119.914 -0.026 0.000 2.287 890 V HA -0.244 3.874 4.120 -0.002 0.000 0.248 890 V C 2.135 178.160 176.094 -0.115 0.000 1.053 890 V CA 1.892 64.141 62.300 -0.085 0.000 1.027 890 V CB -0.657 31.099 31.823 -0.111 0.000 0.646 890 V HN 0.472 nan 8.190 nan 0.000 0.447 891 H N -0.120 119.016 119.070 0.109 0.000 2.548 891 H HA 0.059 4.613 4.556 -0.003 0.000 0.265 891 H C 2.429 177.861 175.328 0.172 0.000 0.969 891 H CA 0.982 57.180 56.048 0.251 0.000 1.155 891 H CB 0.071 29.985 29.762 0.254 0.000 1.394 891 H HN 0.624 nan 8.280 nan 0.000 0.570 892 S N 0.674 116.431 115.700 0.095 0.000 2.420 892 S HA -0.204 4.265 4.470 -0.002 0.000 0.237 892 S C 1.989 176.518 174.600 -0.118 0.000 1.023 892 S CA 1.280 59.488 58.200 0.013 0.000 0.991 892 S CB -0.074 63.111 63.200 -0.024 0.000 0.792 892 S HN 0.357 nan 8.310 nan 0.000 0.488 893 K N -0.028 120.183 120.400 -0.315 0.000 2.211 893 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 893 K C 0.987 177.161 176.600 -0.710 0.000 1.050 893 K CA 1.259 57.172 56.287 -0.623 0.000 0.945 893 K CB -0.102 31.822 32.500 -0.960 0.000 0.732 893 K HN 0.604 nan 8.250 nan 0.000 0.451 894 Y N -2.372 117.837 120.300 -0.152 0.000 2.526 894 Y HA 0.218 4.766 4.550 -0.003 0.000 0.265 894 Y C -0.194 175.310 175.900 -0.660 0.000 1.092 894 Y CA -0.656 57.173 58.100 -0.452 0.000 1.277 894 Y CB 0.373 38.498 38.460 -0.559 0.000 1.228 894 Y HN -0.027 nan 8.280 nan 0.000 0.507 895 W N 0.011 121.353 121.300 0.070 0.000 2.656 895 W HA 0.588 5.248 4.660 -0.001 0.000 0.327 895 W C 1.163 177.681 176.519 -0.001 0.000 1.041 895 W CA -0.906 56.452 57.345 0.022 0.000 1.229 895 W CB 1.411 30.874 29.460 0.006 0.000 1.397 895 W HN -0.019 nan 8.180 nan 0.000 0.479 896 G N 0.747 109.660 108.800 0.188 0.000 2.421 896 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.216 896 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.216 896 G C 1.433 176.397 174.900 0.106 0.000 1.171 896 G CA 1.589 46.751 45.100 0.104 0.000 0.775 896 G HN 0.795 nan 8.290 nan 0.000 0.543 897 C N -0.319 119.061 119.300 0.132 0.000 2.409 897 C HA 0.149 4.607 4.460 -0.002 0.000 0.288 897 C C 2.445 177.472 174.990 0.062 0.000 1.395 897 C CA 0.595 59.659 59.018 0.076 0.000 1.792 897 C CB -0.777 26.991 27.740 0.047 0.000 1.847 897 C HN 0.278 nan 8.230 nan 0.000 0.534 898 M N 0.334 119.998 119.600 0.106 0.000 2.428 898 M HA 0.149 4.627 4.480 -0.002 0.000 0.239 898 M C 0.645 176.981 176.300 0.059 0.000 1.121 898 M CA 0.664 56.016 55.300 0.087 0.000 1.019 898 M CB -0.594 32.103 32.600 0.162 0.000 1.485 898 M HN 0.572 nan 8.290 nan 0.000 0.484 899 Q N 2.653 122.483 119.800 0.050 0.000 2.472 899 Q HA 0.408 4.746 4.340 -0.002 0.000 0.227 899 Q C -0.088 175.918 176.000 0.011 0.000 1.156 899 Q CA -0.166 55.648 55.803 0.019 0.000 0.924 899 Q CB 0.567 29.310 28.738 0.007 0.000 1.354 899 Q HN 0.335 nan 8.270 nan 0.000 0.525 900 R N 0.000 120.504 120.500 0.006 0.000 2.786 900 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 900 R CA 0.000 56.100 56.100 0.000 0.000 0.921 900 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 900 R HN 0.000 nan 8.270 nan 0.000 0.535