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 1xyl_1_B DATA FIRST_RESID 501 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIK PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR 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 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.350 174.600 -0.417 0.000 1.055 501 S CA 0.000 58.023 58.200 -0.295 0.000 1.107 501 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 502 Y N 1.680 122.018 120.300 0.063 0.000 2.562 502 Y HA 0.141 nan 4.550 nan 0.000 0.363 502 Y C -1.352 174.608 175.900 0.100 0.000 0.991 502 Y CA -0.387 57.766 58.100 0.089 0.000 1.121 502 Y CB 0.339 38.855 38.460 0.093 0.000 1.159 502 Y HN -0.189 8.155 8.280 0.107 0.000 0.651 503 Q N 3.602 123.513 119.800 0.185 0.000 2.296 503 Q HA 0.273 nan 4.340 nan 0.000 0.257 503 Q C -1.541 174.577 176.000 0.197 0.000 0.942 503 Q CA -2.362 53.537 55.803 0.159 0.000 0.939 503 Q CB 1.123 29.918 28.738 0.096 0.000 1.198 503 Q HN 0.052 8.395 8.270 0.121 0.000 0.429 504 P HA 0.105 nan 4.420 nan 0.000 0.271 504 P C -1.432 175.999 177.300 0.218 0.000 1.216 504 P CA -0.098 63.198 63.100 0.326 0.000 0.776 504 P CB 0.718 32.680 31.700 0.437 0.000 0.881 505 T N -2.487 112.172 114.554 0.175 0.000 2.887 505 T HA 0.498 nan 4.350 nan 0.000 0.292 505 T C -1.052 173.708 174.700 0.099 0.000 1.087 505 T CA -2.767 59.401 62.100 0.114 0.000 1.009 505 T CB 0.643 69.550 68.868 0.066 0.000 1.203 505 T HN 0.316 9.013 8.240 0.167 -0.357 0.518 506 P HA -0.195 nan 4.420 nan 0.000 0.220 506 P C 1.152 178.439 177.300 -0.022 0.000 1.144 506 P CA 2.745 65.921 63.100 0.126 0.000 0.800 506 P CB 0.136 31.937 31.700 0.168 0.000 0.772 507 E N -2.262 117.905 120.200 -0.056 0.000 2.204 507 E HA -0.266 nan 4.350 nan 0.000 0.195 507 E C 0.924 177.374 176.600 -0.250 0.000 0.990 507 E CA 2.229 58.549 56.400 -0.134 0.000 0.821 507 E CB -0.251 29.404 29.700 -0.076 0.000 0.750 507 E HN -0.487 7.824 8.360 -0.009 0.043 0.477 508 D N -3.240 116.980 120.400 -0.299 0.000 2.371 508 D HA -0.022 nan 4.640 nan 0.000 0.221 508 D C -0.510 175.266 176.300 -0.873 0.000 0.986 508 D CA 0.740 54.375 54.000 -0.609 0.000 0.899 508 D CB 0.024 40.361 40.800 -0.772 0.000 0.902 508 D HN -0.481 7.653 8.370 -0.183 0.126 0.530 509 R N -5.132 114.999 120.500 -0.615 0.000 3.525 509 R HA -0.448 nan 4.340 nan 0.000 0.276 509 R C -1.108 174.998 176.300 -0.324 0.000 1.116 509 R CA 0.587 56.339 56.100 -0.580 0.000 0.745 509 R CB -2.338 27.612 30.300 -0.583 0.000 1.185 509 R HN -0.507 7.306 8.270 -0.477 0.170 0.454 510 F N -2.310 117.599 119.950 -0.068 0.000 2.438 510 F HA 0.331 nan 4.527 nan 0.000 0.356 510 F C -0.288 175.542 175.800 0.050 0.000 1.099 510 F CA -0.885 57.066 58.000 -0.082 0.000 1.185 510 F CB 0.275 39.338 39.000 0.104 0.000 1.115 510 F HN -0.396 7.847 8.300 -0.094 0.000 0.526 511 T N 0.089 114.687 114.554 0.073 0.000 2.906 511 T HA 0.777 nan 4.350 nan 0.000 0.295 511 T C -1.912 172.799 174.700 0.019 0.000 1.075 511 T CA -2.198 60.025 62.100 0.205 0.000 1.005 511 T CB 3.093 72.121 68.868 0.266 0.000 1.136 511 T HN 0.397 8.533 8.240 -0.174 0.000 0.498 512 F N -0.449 119.637 119.950 0.226 0.000 2.588 512 F HA 0.567 nan 4.527 nan 0.000 0.310 512 F C -0.396 175.391 175.800 -0.022 0.000 1.082 512 F CA -1.230 56.811 58.000 0.069 0.000 0.929 512 F CB 4.346 43.445 39.000 0.166 0.000 1.254 512 F HN -0.048 8.558 8.300 0.511 0.000 0.455 513 G N -0.187 108.457 108.800 -0.259 0.000 2.467 513 G HA2 0.278 nan 3.960 nan 0.000 0.257 513 G HA3 0.278 nan 3.960 nan 0.000 0.257 513 G C 0.152 174.823 174.900 -0.381 0.000 1.227 513 G CA -0.845 43.753 45.100 -0.838 0.000 0.835 513 G HN 0.073 8.103 8.290 -0.434 0.000 0.556 514 L N 1.955 123.227 121.223 0.082 0.000 2.127 514 L HA -0.390 nan 4.340 nan 0.000 0.211 514 L C 1.620 178.651 176.870 0.268 0.000 1.089 514 L CA 3.025 58.022 54.840 0.262 0.000 0.757 514 L CB -0.106 42.185 42.059 0.387 0.000 0.899 514 L HN 0.345 8.739 8.230 0.273 0.000 0.434 515 W N -5.020 116.435 121.300 0.258 0.000 2.825 515 W HA -0.140 nan 4.660 nan 0.000 0.243 515 W C -0.123 176.476 176.519 0.134 0.000 1.293 515 W CA 0.513 57.986 57.345 0.214 0.000 1.403 515 W CB -1.312 28.306 29.460 0.263 0.000 1.134 515 W HN -0.246 8.341 8.180 0.719 0.025 0.666 516 T N -3.501 110.895 114.554 -0.264 0.000 2.837 516 T HA -0.014 nan 4.350 nan 0.000 0.242 516 T C 2.193 176.722 174.700 -0.285 0.000 1.044 516 T CA 1.969 63.856 62.100 -0.356 0.000 1.202 516 T CB 0.412 69.044 68.868 -0.392 0.000 0.905 516 T HN -0.552 7.312 8.240 -0.348 0.167 0.413 517 V N -2.253 117.532 119.914 -0.216 0.000 2.913 517 V HA 0.072 nan 4.120 nan 0.000 0.260 517 V C 1.101 177.087 176.094 -0.181 0.000 1.098 517 V CA 2.049 64.183 62.300 -0.277 0.000 1.121 517 V CB -1.272 30.332 31.823 -0.366 0.000 0.714 517 V HN 0.014 8.134 8.190 -0.116 0.000 0.487 518 G N -1.905 106.886 108.800 -0.015 0.000 2.813 518 G HA2 -0.083 nan 3.960 nan 0.000 0.209 518 G HA3 -0.083 nan 3.960 nan 0.000 0.209 518 G C -0.741 174.244 174.900 0.141 0.000 1.150 518 G CA -0.771 44.370 45.100 0.069 0.000 0.785 518 G HN -0.713 7.609 8.290 0.008 -0.027 0.535 519 W N 1.661 122.937 121.300 -0.040 0.000 2.295 519 W HA -0.126 nan 4.660 nan 0.000 0.335 519 W C -0.088 176.407 176.519 -0.040 0.000 1.351 519 W CA -0.233 57.105 57.345 -0.013 0.000 1.273 519 W CB 0.613 30.050 29.460 -0.038 0.000 1.214 519 W HN -0.569 7.593 8.180 0.237 0.159 0.563 520 Q N 8.036 127.573 119.800 -0.438 0.000 2.425 520 Q HA -0.063 nan 4.340 nan 0.000 0.204 520 Q C 0.372 175.865 176.000 -0.846 0.000 0.933 520 Q CA 1.383 56.895 55.803 -0.484 0.000 0.939 520 Q CB 0.246 28.826 28.738 -0.264 0.000 1.044 520 Q HN 0.470 8.558 8.270 -0.304 0.000 0.513 521 G N -3.082 104.605 108.800 -1.855 0.000 2.179 521 G HA2 -0.456 nan 3.960 nan 0.000 0.220 521 G HA3 -0.456 nan 3.960 nan 0.000 0.220 521 G C -1.290 173.168 174.900 -0.735 0.000 0.990 521 G CA -0.229 43.912 45.100 -1.600 0.000 0.646 521 G HN 0.200 6.597 8.290 -3.097 0.034 0.517 522 R N 0.834 121.061 120.500 -0.456 0.000 2.401 522 R HA 0.036 nan 4.340 nan 0.000 0.299 522 R C -1.278 175.116 176.300 0.156 0.000 1.064 522 R CA -0.200 55.846 56.100 -0.089 0.000 1.000 522 R CB 0.647 30.922 30.300 -0.041 0.000 0.973 522 R HN -0.264 7.601 8.270 -0.590 0.052 0.438 523 D N 5.966 126.449 120.400 0.137 0.000 2.727 523 D HA 0.407 nan 4.640 nan 0.000 0.264 523 D C 0.126 176.448 176.300 0.037 0.000 1.101 523 D CA -2.045 52.069 54.000 0.191 0.000 1.122 523 D CB -0.329 40.626 40.800 0.258 0.000 1.390 523 D HN -0.255 8.154 8.370 0.065 0.000 0.606 524 P HA -0.121 nan 4.420 nan 0.000 0.218 524 P C -0.322 176.639 177.300 -0.565 0.000 1.148 524 P CA 2.264 65.147 63.100 -0.361 0.000 0.822 524 P CB 0.168 31.578 31.700 -0.484 0.000 0.784 525 F N -2.450 117.490 119.950 -0.016 0.000 2.708 525 F HA 0.252 nan 4.527 nan 0.000 0.300 525 F C -0.593 175.196 175.800 -0.018 0.000 1.118 525 F CA -0.727 57.259 58.000 -0.022 0.000 1.307 525 F CB 0.759 39.736 39.000 -0.037 0.000 0.986 525 F HN -0.698 7.783 8.300 0.101 -0.120 0.522 526 G N -0.657 108.191 108.800 0.080 0.000 2.632 526 G HA2 0.080 nan 3.960 nan 0.000 0.292 526 G HA3 0.080 nan 3.960 nan 0.000 0.292 526 G C -2.476 172.424 174.900 -0.000 0.000 1.465 526 G CA -0.215 44.913 45.100 0.047 0.000 0.824 526 G HN -0.859 7.441 8.290 0.031 0.009 0.509 527 D N -0.264 120.123 120.400 -0.021 0.000 2.432 527 D HA 0.147 nan 4.640 nan 0.000 0.258 527 D C 0.059 176.301 176.300 -0.095 0.000 1.146 527 D CA -1.136 52.834 54.000 -0.049 0.000 1.015 527 D CB 2.210 42.987 40.800 -0.039 0.000 1.107 527 D HN 0.089 8.451 8.370 -0.013 0.000 0.529 528 A N -1.391 121.358 122.820 -0.119 0.000 2.540 528 A HA 0.069 nan 4.320 nan 0.000 0.239 528 A C 0.122 177.611 177.584 -0.158 0.000 1.061 528 A CA 1.552 53.480 52.037 -0.182 0.000 0.758 528 A CB 0.334 19.243 19.000 -0.152 0.000 0.991 528 A HN 0.221 8.316 8.150 -0.092 0.000 0.502 529 T N -1.820 112.609 114.554 -0.209 0.000 3.001 529 T HA 0.114 nan 4.350 nan 0.000 0.251 529 T C 0.674 175.287 174.700 -0.145 0.000 1.040 529 T CA -0.031 61.976 62.100 -0.154 0.000 0.985 529 T CB 0.972 69.746 68.868 -0.156 0.000 1.011 529 T HN 0.346 8.403 8.240 -0.304 0.000 0.509 530 R N 1.278 121.670 120.500 -0.180 0.000 2.744 530 R HA 0.545 nan 4.340 nan 0.000 0.279 530 R C -2.683 173.549 176.300 -0.112 0.000 0.977 530 R CA -2.858 53.157 56.100 -0.141 0.000 0.906 530 R CB 1.977 32.175 30.300 -0.170 0.000 1.197 530 R HN -0.419 7.667 8.270 -0.234 0.044 0.463 531 P HA -0.004 nan 4.420 nan 0.000 0.272 531 P C -1.351 175.932 177.300 -0.027 0.000 1.230 531 P CA -0.414 62.663 63.100 -0.038 0.000 0.788 531 P CB 0.752 32.442 31.700 -0.016 0.000 0.949 532 A N 1.567 124.385 122.820 -0.003 0.000 2.498 532 A HA 0.025 nan 4.320 nan 0.000 0.239 532 A C -0.820 176.791 177.584 0.045 0.000 1.068 532 A CA 0.299 52.350 52.037 0.023 0.000 0.766 532 A CB 0.710 19.734 19.000 0.039 0.000 1.003 532 A HN 0.259 8.408 8.150 -0.001 0.000 0.497 533 L N 1.375 122.637 121.223 0.065 0.000 2.334 533 L HA 0.077 nan 4.340 nan 0.000 0.277 533 L C 0.018 176.961 176.870 0.122 0.000 1.075 533 L CA -0.784 54.115 54.840 0.099 0.000 0.804 533 L CB 0.885 43.015 42.059 0.119 0.000 1.174 533 L HN 0.328 8.598 8.230 0.066 0.000 0.438 534 D N 4.769 125.248 120.400 0.131 0.000 2.351 534 D HA 0.252 nan 4.640 nan 0.000 0.251 534 D C -0.662 175.739 176.300 0.170 0.000 1.137 534 D CA -2.463 51.619 54.000 0.138 0.000 0.879 534 D CB 2.118 42.991 40.800 0.121 0.000 1.181 534 D HN -0.056 8.693 8.370 0.130 -0.301 0.448 535 P HA -0.264 nan 4.420 nan 0.000 0.217 535 P C 0.769 178.234 177.300 0.274 0.000 1.148 535 P CA 2.059 65.307 63.100 0.247 0.000 0.834 535 P CB 0.132 31.969 31.700 0.228 0.000 0.783 536 V N -3.167 116.875 119.914 0.214 0.000 2.307 536 V HA -0.378 nan 4.120 nan 0.000 0.245 536 V C 1.832 177.990 176.094 0.106 0.000 1.045 536 V CA 4.597 66.985 62.300 0.146 0.000 1.024 536 V CB -0.403 31.486 31.823 0.110 0.000 0.651 536 V HN -0.565 7.963 8.190 0.197 -0.219 0.449 537 E N -1.222 119.048 120.200 0.117 0.000 2.110 537 E HA -0.399 nan 4.350 nan 0.000 0.193 537 E C 2.056 178.729 176.600 0.122 0.000 0.988 537 E CA 3.445 59.906 56.400 0.101 0.000 0.804 537 E CB -0.369 29.405 29.700 0.123 0.000 0.745 537 E HN -0.323 8.116 8.360 0.131 0.000 0.458 538 T N 2.952 117.632 114.554 0.209 0.000 2.708 538 T HA -0.272 nan 4.350 nan 0.000 0.266 538 T C 2.153 176.944 174.700 0.151 0.000 1.037 538 T CA 4.905 67.173 62.100 0.280 0.000 1.146 538 T CB -0.434 68.618 68.868 0.307 0.000 0.865 538 T HN -0.422 7.947 8.240 0.215 0.000 0.435 539 V N 2.148 122.142 119.914 0.134 0.000 2.332 539 V HA -0.471 nan 4.120 nan 0.000 0.248 539 V C 2.002 178.087 176.094 -0.014 0.000 1.055 539 V CA 4.459 66.797 62.300 0.063 0.000 1.038 539 V CB -0.968 30.864 31.823 0.014 0.000 0.651 539 V HN 0.123 8.417 8.190 0.173 0.000 0.450 540 Q N -2.071 117.706 119.800 -0.038 0.000 2.083 540 Q HA -0.274 nan 4.340 nan 0.000 0.198 540 Q C 2.754 178.652 176.000 -0.170 0.000 0.969 540 Q CA 2.982 58.734 55.803 -0.085 0.000 0.838 540 Q CB -0.568 28.125 28.738 -0.076 0.000 0.900 540 Q HN -0.301 7.966 8.270 -0.006 0.000 0.436 541 R N 0.641 120.971 120.500 -0.284 0.000 2.066 541 R HA -0.200 nan 4.340 nan 0.000 0.232 541 R C 2.743 178.728 176.300 -0.526 0.000 1.131 541 R CA 2.109 57.849 56.100 -0.600 0.000 0.955 541 R CB -0.651 28.944 30.300 -1.176 0.000 0.851 541 R HN -0.028 8.117 8.270 -0.209 0.000 0.432 542 L N -1.569 119.454 121.223 -0.334 0.000 2.042 542 L HA -0.386 nan 4.340 nan 0.000 0.210 542 L C 1.844 178.674 176.870 -0.066 0.000 1.076 542 L CA 3.063 57.807 54.840 -0.159 0.000 0.749 542 L CB -0.537 41.514 42.059 -0.013 0.000 0.893 542 L HN -0.033 8.044 8.230 -0.255 0.000 0.432 543 A N -1.678 121.111 122.820 -0.052 0.000 1.908 543 A HA -0.367 nan 4.320 nan 0.000 0.218 543 A C 2.630 180.191 177.584 -0.038 0.000 1.181 543 A CA 3.049 55.073 52.037 -0.021 0.000 0.627 543 A CB -1.005 17.974 19.000 -0.035 0.000 0.818 543 A HN -0.099 8.012 8.150 -0.065 0.000 0.445 544 E N -1.893 118.249 120.200 -0.097 0.000 2.204 544 E HA -0.292 nan 4.350 nan 0.000 0.195 544 E C 1.390 177.946 176.600 -0.072 0.000 0.990 544 E CA 2.208 58.551 56.400 -0.095 0.000 0.821 544 E CB -0.183 29.427 29.700 -0.150 0.000 0.750 544 E HN -0.405 7.872 8.360 -0.139 0.000 0.477 545 L N -2.606 118.569 121.223 -0.081 0.000 2.418 545 L HA -0.018 nan 4.340 nan 0.000 0.218 545 L C 0.638 177.545 176.870 0.062 0.000 1.125 545 L CA 0.152 54.974 54.840 -0.030 0.000 0.835 545 L CB 0.388 42.408 42.059 -0.064 0.000 0.953 545 L HN -0.573 7.434 8.230 -0.117 0.153 0.454 546 G N -3.763 105.089 108.800 0.087 0.000 2.154 546 G HA2 -0.334 nan 3.960 nan 0.000 0.186 546 G HA3 -0.334 nan 3.960 nan 0.000 0.186 546 G C -0.997 174.050 174.900 0.245 0.000 1.000 546 G CA -0.416 44.774 45.100 0.150 0.000 0.664 546 G HN -0.578 7.587 8.290 0.050 0.156 0.513 547 A N -0.984 121.992 122.820 0.260 0.000 2.406 547 A HA 0.009 nan 4.320 nan 0.000 0.243 547 A C -0.743 177.021 177.584 0.300 0.000 1.082 547 A CA -0.085 52.183 52.037 0.385 0.000 0.786 547 A CB 0.866 20.118 19.000 0.419 0.000 1.029 547 A HN -0.512 7.702 8.150 0.177 0.042 0.495 548 H N 1.123 120.320 119.070 0.211 0.000 2.553 548 H HA 0.153 nan 4.556 nan 0.000 0.276 548 H C -0.511 174.887 175.328 0.117 0.000 0.979 548 H CA 1.003 57.119 56.048 0.112 0.000 1.268 548 H CB 2.042 31.832 29.762 0.047 0.000 1.450 548 H HN 0.786 9.238 8.280 0.462 0.106 0.527 549 G N -4.127 104.743 108.800 0.117 0.000 2.430 549 G HA2 0.298 nan 3.960 nan 0.000 0.300 549 G HA3 0.298 nan 3.960 nan 0.000 0.300 549 G C -3.268 171.769 174.900 0.228 0.000 1.330 549 G CA 0.505 45.638 45.100 0.054 0.000 0.813 549 G HN -0.832 7.633 8.290 0.292 0.000 0.487 550 V N -6.435 113.618 119.914 0.233 0.000 3.078 550 V HA 0.934 nan 4.120 nan 0.000 0.311 550 V C -1.466 174.851 176.094 0.372 0.000 1.138 550 V CA -2.996 59.502 62.300 0.331 0.000 1.007 550 V CB 3.531 35.573 31.823 0.364 0.000 1.045 550 V HN 0.486 8.781 8.190 0.174 0.000 0.432 551 T N -2.416 112.368 114.554 0.384 0.000 2.907 551 T HA 0.923 nan 4.350 nan 0.000 0.290 551 T C -1.914 173.123 174.700 0.561 0.000 1.066 551 T CA -2.299 60.026 62.100 0.374 0.000 1.012 551 T CB 3.391 72.375 68.868 0.193 0.000 1.184 551 T HN 0.142 8.587 8.240 0.343 0.000 0.522 552 F N -4.388 115.774 119.950 0.353 0.000 2.668 552 F HA 0.721 nan 4.527 nan 0.000 0.309 552 F C -2.361 173.530 175.800 0.152 0.000 1.117 552 F CA -1.855 56.375 58.000 0.382 0.000 0.951 552 F CB 2.353 41.436 39.000 0.140 0.000 1.323 552 F HN -0.199 8.029 8.300 -0.121 0.000 0.451 553 H N 1.341 120.543 119.070 0.219 0.000 2.482 553 H HA 0.310 nan 4.556 nan 0.000 0.344 553 H C 1.290 176.750 175.328 0.220 0.000 1.151 553 H CA 0.537 56.582 56.048 -0.005 0.000 1.300 553 H CB 1.819 31.530 29.762 -0.085 0.000 1.494 553 H HN 0.157 9.166 8.280 0.645 -0.342 0.542 554 D N 2.422 122.995 120.400 0.287 0.000 2.133 554 D HA -0.484 nan 4.640 nan 0.000 0.192 554 D C 1.683 178.105 176.300 0.203 0.000 1.001 554 D CA 3.512 57.691 54.000 0.298 0.000 0.844 554 D CB -0.446 40.471 40.800 0.194 0.000 0.944 554 D HN -0.134 8.337 8.370 0.168 0.000 0.447 555 D N -3.588 116.909 120.400 0.161 0.000 2.348 555 D HA -0.124 nan 4.640 nan 0.000 0.216 555 D C 0.934 177.297 176.300 0.106 0.000 0.970 555 D CA 1.698 55.769 54.000 0.118 0.000 0.889 555 D CB -0.895 39.968 40.800 0.105 0.000 0.912 555 D HN 0.302 8.761 8.370 0.149 0.000 0.524 556 D N -0.977 119.532 120.400 0.181 0.000 2.149 556 D HA -0.124 nan 4.640 nan 0.000 0.201 556 D C 0.819 177.162 176.300 0.072 0.000 0.972 556 D CA 2.233 56.350 54.000 0.196 0.000 0.835 556 D CB 0.123 41.152 40.800 0.381 0.000 0.966 556 D HN -0.433 7.942 8.370 0.257 0.149 0.476 557 L N -1.574 119.650 121.223 0.000 0.000 2.202 557 L HA 0.007 nan 4.340 nan 0.000 0.205 557 L C -0.702 176.027 176.870 -0.235 0.000 1.083 557 L CA 1.303 56.010 54.840 -0.222 0.000 0.790 557 L CB 1.900 43.656 42.059 -0.506 0.000 0.942 557 L HN -0.761 7.536 8.230 0.111 0.000 0.452 558 I N -1.644 118.817 120.570 -0.181 0.000 2.448 558 I HA 0.272 nan 4.170 nan 0.000 0.281 558 I C -3.123 172.892 176.117 -0.171 0.000 1.027 558 I CA -2.942 58.197 61.300 -0.269 0.000 1.111 558 I CB 1.297 39.240 38.000 -0.095 0.000 1.236 558 I HN -0.479 7.690 8.210 -0.068 0.000 0.452 559 P HA -0.130 nan 4.420 nan 0.000 0.261 559 P C -0.726 176.604 177.300 0.049 0.000 1.165 559 P CA 0.084 63.162 63.100 -0.036 0.000 0.759 559 P CB 0.401 32.081 31.700 -0.034 0.000 0.772 560 F N 5.238 125.194 119.950 0.010 0.000 2.607 560 F HA -0.347 nan 4.527 nan 0.000 0.374 560 F C 1.194 177.018 175.800 0.040 0.000 1.104 560 F CA 1.588 59.612 58.000 0.039 0.000 1.296 560 F CB 0.497 39.545 39.000 0.081 0.000 1.085 560 F HN 0.212 8.674 8.300 0.270 0.000 0.584 561 G N 6.221 114.667 108.800 -0.590 0.000 2.162 561 G HA2 -0.508 nan 3.960 nan 0.000 0.260 561 G HA3 -0.508 nan 3.960 nan 0.000 0.260 561 G C -0.220 174.606 174.900 -0.123 0.000 0.976 561 G CA -0.198 44.714 45.100 -0.314 0.000 0.655 561 G HN 0.326 7.955 8.290 -1.101 0.000 0.533 562 S N 2.371 118.023 115.700 -0.080 0.000 2.558 562 S HA -0.059 nan 4.470 nan 0.000 0.288 562 S C -0.545 174.046 174.600 -0.014 0.000 1.318 562 S CA 1.696 59.892 58.200 -0.007 0.000 1.056 562 S CB 0.798 64.018 63.200 0.033 0.000 0.853 562 S HN -0.481 7.723 8.310 -0.103 0.044 0.505 563 S N 4.293 120.000 115.700 0.013 0.000 2.600 563 S HA 0.050 nan 4.470 nan 0.000 0.265 563 S C 1.167 175.779 174.600 0.020 0.000 1.325 563 S CA -0.337 57.867 58.200 0.008 0.000 1.002 563 S CB 1.073 64.281 63.200 0.014 0.000 0.921 563 S HN -0.008 8.642 8.310 0.031 -0.321 0.554 564 D N 1.489 121.898 120.400 0.015 0.000 2.218 564 D HA -0.188 nan 4.640 nan 0.000 0.204 564 D C 2.133 178.450 176.300 0.029 0.000 0.976 564 D CA 3.734 57.748 54.000 0.022 0.000 0.853 564 D CB -0.472 40.339 40.800 0.018 0.000 0.939 564 D HN 0.698 9.073 8.370 0.008 0.000 0.481 565 T N -4.017 110.552 114.554 0.024 0.000 2.937 565 T HA -0.111 nan 4.350 nan 0.000 0.260 565 T C 1.822 176.534 174.700 0.020 0.000 1.051 565 T CA 3.121 65.232 62.100 0.019 0.000 1.141 565 T CB -0.096 68.778 68.868 0.010 0.000 0.879 565 T HN -0.359 7.868 8.240 0.021 0.025 0.459 566 E N 2.829 123.052 120.200 0.040 0.000 2.051 566 E HA -0.413 nan 4.350 nan 0.000 0.192 566 E C 1.908 178.607 176.600 0.166 0.000 0.991 566 E CA 3.209 59.650 56.400 0.068 0.000 0.799 566 E CB -0.313 29.464 29.700 0.128 0.000 0.748 566 E HN -0.670 7.714 8.360 0.040 0.000 0.449 567 R N -0.529 120.062 120.500 0.152 0.000 2.094 567 R HA -0.430 nan 4.340 nan 0.000 0.239 567 R C 1.926 178.295 176.300 0.115 0.000 1.137 567 R CA 3.523 59.712 56.100 0.148 0.000 0.943 567 R CB -0.109 30.234 30.300 0.071 0.000 0.850 567 R HN 0.338 8.668 8.270 0.100 0.000 0.433 568 E N -1.429 118.810 120.200 0.064 0.000 2.086 568 E HA -0.366 nan 4.350 nan 0.000 0.200 568 E C 2.119 178.735 176.600 0.028 0.000 1.012 568 E CA 3.174 59.600 56.400 0.043 0.000 0.812 568 E CB -0.587 29.128 29.700 0.027 0.000 0.743 568 E HN -0.228 8.053 8.360 0.054 0.112 0.453 569 S N -0.628 115.064 115.700 -0.014 0.000 2.383 569 S HA -0.309 nan 4.470 nan 0.000 0.227 569 S C 2.359 176.899 174.600 -0.100 0.000 1.026 569 S CA 3.129 61.282 58.200 -0.077 0.000 0.981 569 S CB -0.156 62.962 63.200 -0.136 0.000 0.818 569 S HN -0.312 7.991 8.310 -0.012 0.000 0.472 570 H N 2.332 121.418 119.070 0.027 0.000 2.326 570 H HA -0.255 nan 4.556 nan 0.000 0.301 570 H C 2.685 178.039 175.328 0.043 0.000 1.081 570 H CA 4.259 60.322 56.048 0.026 0.000 1.334 570 H CB 0.122 29.880 29.762 -0.006 0.000 1.385 570 H HN -0.347 7.910 8.280 -0.040 0.000 0.504 571 I N -0.954 119.705 120.570 0.147 0.000 2.252 571 I HA -0.574 nan 4.170 nan 0.000 0.245 571 I C 1.219 177.425 176.117 0.148 0.000 1.102 571 I CA 4.063 65.441 61.300 0.129 0.000 1.385 571 I CB -0.178 37.873 38.000 0.084 0.000 1.064 571 I HN -0.223 8.073 8.210 0.143 0.000 0.414 572 K N 0.267 120.720 120.400 0.089 0.000 2.009 572 K HA -0.401 nan 4.320 nan 0.000 0.210 572 K C 2.179 178.816 176.600 0.063 0.000 1.049 572 K CA 3.834 60.157 56.287 0.060 0.000 0.929 572 K CB -0.109 32.408 32.500 0.029 0.000 0.714 572 K HN 0.094 8.387 8.250 0.071 0.000 0.440 573 R N -3.185 117.357 120.500 0.070 0.000 2.189 573 R HA -0.244 nan 4.340 nan 0.000 0.223 573 R C 2.388 178.760 176.300 0.119 0.000 1.092 573 R CA 2.584 58.726 56.100 0.070 0.000 0.989 573 R CB -0.744 29.589 30.300 0.054 0.000 0.876 573 R HN -0.401 7.904 8.270 0.058 0.000 0.457 574 F N 2.658 122.609 119.950 0.002 0.000 2.128 574 F HA -0.252 nan 4.527 nan 0.000 0.295 574 F C 1.170 176.962 175.800 -0.015 0.000 1.100 574 F CA 2.287 60.282 58.000 -0.007 0.000 1.260 574 F CB 0.238 39.214 39.000 -0.041 0.000 1.009 574 F HN -0.422 7.935 8.300 0.285 0.114 0.476 575 R N -0.808 119.660 120.500 -0.054 0.000 2.120 575 R HA -0.495 nan 4.340 nan 0.000 0.234 575 R C 1.871 178.094 176.300 -0.129 0.000 1.123 575 R CA 3.646 59.662 56.100 -0.140 0.000 0.975 575 R CB -0.121 30.178 30.300 -0.000 0.000 0.866 575 R HN 0.219 8.575 8.270 0.144 0.000 0.446 576 Q N -1.257 118.500 119.800 -0.072 0.000 2.172 576 Q HA -0.188 nan 4.340 nan 0.000 0.200 576 Q C 1.655 177.603 176.000 -0.087 0.000 0.964 576 Q CA 3.020 58.787 55.803 -0.059 0.000 0.855 576 Q CB -0.591 28.131 28.738 -0.026 0.000 0.918 576 Q HN -0.159 8.074 8.270 -0.033 0.017 0.444 577 A N 0.236 122.985 122.820 -0.119 0.000 1.968 577 A HA -0.182 nan 4.320 nan 0.000 0.217 577 A C 2.046 179.528 177.584 -0.170 0.000 1.169 577 A CA 2.590 54.555 52.037 -0.120 0.000 0.638 577 A CB -0.810 18.130 19.000 -0.100 0.000 0.812 577 A HN -0.449 7.516 8.150 -0.123 0.112 0.446 578 L N -1.613 119.445 121.223 -0.275 0.000 1.994 578 L HA -0.389 nan 4.340 nan 0.000 0.208 578 L C 2.082 178.862 176.870 -0.150 0.000 1.071 578 L CA 2.800 57.484 54.840 -0.259 0.000 0.745 578 L CB -0.963 40.878 42.059 -0.363 0.000 0.892 578 L HN -0.253 7.677 8.230 -0.352 0.089 0.431 579 D N -1.493 118.832 120.400 -0.125 0.000 2.117 579 D HA -0.275 nan 4.640 nan 0.000 0.197 579 D C 2.359 178.620 176.300 -0.064 0.000 0.987 579 D CA 3.073 57.025 54.000 -0.079 0.000 0.829 579 D CB -0.358 40.405 40.800 -0.062 0.000 0.961 579 D HN -0.149 8.136 8.370 -0.141 0.000 0.460 580 A N -1.619 121.162 122.820 -0.065 0.000 2.019 580 A HA -0.107 nan 4.320 nan 0.000 0.219 580 A C 1.469 179.024 177.584 -0.049 0.000 1.164 580 A CA 2.586 54.593 52.037 -0.050 0.000 0.644 580 A CB 0.067 19.039 19.000 -0.046 0.000 0.805 580 A HN -0.143 7.962 8.150 -0.076 0.000 0.449 581 T N -7.820 106.698 114.554 -0.061 0.000 3.014 581 T HA 0.117 nan 4.350 nan 0.000 0.250 581 T C 1.569 176.241 174.700 -0.047 0.000 1.060 581 T CA -0.484 61.585 62.100 -0.052 0.000 1.040 581 T CB 0.620 69.453 68.868 -0.058 0.000 0.971 581 T HN -0.377 7.686 8.240 -0.078 0.130 0.497 582 G N 2.513 111.279 108.800 -0.056 0.000 2.136 582 G HA2 -0.413 nan 3.960 nan 0.000 0.242 582 G HA3 -0.413 nan 3.960 nan 0.000 0.242 582 G C -0.648 174.205 174.900 -0.077 0.000 0.989 582 G CA 0.102 45.170 45.100 -0.052 0.000 0.682 582 G HN -0.237 8.014 8.290 -0.065 0.000 0.522 583 M N 0.898 120.442 119.600 -0.094 0.000 2.235 583 M HA 0.139 nan 4.480 nan 0.000 0.351 583 M C 0.118 176.332 176.300 -0.143 0.000 1.178 583 M CA -0.137 55.092 55.300 -0.117 0.000 1.143 583 M CB 0.838 33.389 32.600 -0.081 0.000 1.530 583 M HN -0.744 7.451 8.290 -0.092 0.039 0.461 584 T N -2.342 112.096 114.554 -0.194 0.000 2.949 584 T HA 0.493 nan 4.350 nan 0.000 0.287 584 T C -1.688 173.002 174.700 -0.017 0.000 1.034 584 T CA -2.312 59.709 62.100 -0.133 0.000 1.018 584 T CB 3.340 72.083 68.868 -0.208 0.000 1.135 584 T HN -0.113 7.959 8.240 -0.280 0.000 0.532 585 V N 0.572 120.524 119.914 0.063 0.000 2.305 585 V HA 0.498 nan 4.120 nan 0.000 0.275 585 V C -1.672 174.503 176.094 0.135 0.000 1.020 585 V CA -2.497 59.913 62.300 0.182 0.000 0.811 585 V CB -0.801 31.218 31.823 0.327 0.000 1.031 585 V HN 0.742 8.957 8.190 0.042 0.000 0.439 586 P HA 0.129 nan 4.420 nan 0.000 0.227 586 P C -1.953 175.376 177.300 0.048 0.000 1.161 586 P CA 1.023 64.178 63.100 0.093 0.000 0.788 586 P CB 0.831 32.610 31.700 0.132 0.000 0.822 587 M N -3.594 116.010 119.600 0.007 0.000 2.520 587 M HA 0.474 nan 4.480 nan 0.000 0.280 587 M C -2.986 173.161 176.300 -0.255 0.000 1.232 587 M CA -1.139 54.068 55.300 -0.155 0.000 0.892 587 M CB 3.859 36.276 32.600 -0.306 0.000 1.728 587 M HN -0.615 7.670 8.290 0.063 0.043 0.475 588 A N 0.750 123.289 122.820 -0.469 0.000 2.609 588 A HA 0.776 nan 4.320 nan 0.000 0.291 588 A C -2.896 174.066 177.584 -1.037 0.000 1.096 588 A CA -0.607 50.948 52.037 -0.804 0.000 0.684 588 A CB 3.851 22.300 19.000 -0.918 0.000 1.282 588 A HN 0.095 7.971 8.150 -0.457 0.000 0.412 589 T N -1.014 112.980 114.554 -0.934 0.000 2.762 589 T HA 0.628 nan 4.350 nan 0.000 0.301 589 T C -1.796 172.713 174.700 -0.318 0.000 1.299 589 T CA -1.064 60.558 62.100 -0.796 0.000 1.005 589 T CB 2.872 71.370 68.868 -0.616 0.000 1.377 589 T HN 0.226 7.945 8.240 -0.869 0.000 0.504 590 T N 3.577 118.105 114.554 -0.043 0.000 2.867 590 T HA 0.458 nan 4.350 nan 0.000 0.282 590 T C -0.935 173.795 174.700 0.050 0.000 1.000 590 T CA -1.300 60.841 62.100 0.068 0.000 1.042 590 T CB 0.913 69.829 68.868 0.081 0.000 0.973 590 T HN 0.305 8.521 8.240 -0.040 0.000 0.465 591 N N 4.083 122.731 118.700 -0.086 0.000 2.415 591 N HA 0.138 nan 4.740 nan 0.000 0.246 591 N C -0.708 174.404 175.510 -0.663 0.000 1.078 591 N CA -0.717 52.005 53.050 -0.545 0.000 0.942 591 N CB 0.252 38.371 38.487 -0.614 0.000 1.140 591 N HN 0.516 9.276 8.380 -0.026 -0.396 0.501 592 L N 5.395 126.158 121.223 -0.766 0.000 3.141 592 L HA 0.277 nan 4.340 nan 0.000 0.263 592 L C -1.101 175.312 176.870 -0.762 0.000 1.312 592 L CA -0.545 53.607 54.840 -1.147 0.000 1.012 592 L CB -0.815 40.653 42.059 -0.984 0.000 1.408 592 L HN 0.114 8.041 8.230 -0.506 0.000 0.559 593 F N -6.430 113.338 119.950 -0.303 0.000 2.828 593 F HA 0.369 nan 4.527 nan 0.000 0.368 593 F C 0.530 176.340 175.800 0.017 0.000 0.877 593 F CA 0.329 58.244 58.000 -0.143 0.000 1.071 593 F CB 0.372 39.212 39.000 -0.267 0.000 1.006 593 F HN -0.098 7.838 8.300 -1.025 -0.251 0.598 594 T N 2.402 116.878 114.554 -0.130 0.000 2.770 594 T HA -0.196 nan 4.350 nan 0.000 0.263 594 T C 0.352 175.044 174.700 -0.012 0.000 1.039 594 T CA 4.174 66.270 62.100 -0.007 0.000 1.142 594 T CB -0.224 68.578 68.868 -0.110 0.000 0.868 594 T HN -0.107 8.117 8.240 -0.633 -0.364 0.435 595 H N 3.004 122.017 119.070 -0.094 0.000 2.897 595 H HA 0.121 nan 4.556 nan 0.000 0.347 595 H C -0.564 174.661 175.328 -0.173 0.000 1.068 595 H CA -1.686 54.211 56.048 -0.251 0.000 1.426 595 H CB 0.801 30.251 29.762 -0.520 0.000 1.410 595 H HN -0.345 8.017 8.280 0.136 0.000 0.597 596 P HA -0.270 nan 4.420 nan 0.000 0.225 596 P C 0.496 177.733 177.300 -0.105 0.000 1.148 596 P CA 1.934 64.901 63.100 -0.223 0.000 0.779 596 P CB -0.218 31.320 31.700 -0.270 0.000 0.780 597 V N -1.701 118.196 119.914 -0.028 0.000 2.594 597 V HA -0.253 nan 4.120 nan 0.000 0.253 597 V C 1.045 176.972 176.094 -0.278 0.000 1.069 597 V CA 2.643 64.813 62.300 -0.216 0.000 1.082 597 V CB -0.425 31.143 31.823 -0.425 0.000 0.680 597 V HN -0.617 7.766 8.190 0.383 0.037 0.469 598 F N -2.642 117.341 119.950 0.055 0.000 2.663 598 F HA 0.147 nan 4.527 nan 0.000 0.299 598 F C 0.890 176.679 175.800 -0.019 0.000 1.143 598 F CA -1.675 56.330 58.000 0.008 0.000 1.387 598 F CB -1.801 37.186 39.000 -0.020 0.000 1.019 598 F HN -0.342 7.742 8.300 -0.137 0.134 0.523 599 K N 0.101 120.556 120.400 0.092 0.000 2.283 599 K HA -0.283 nan 4.320 nan 0.000 0.202 599 K C 0.630 177.248 176.600 0.030 0.000 1.048 599 K CA 2.756 59.067 56.287 0.041 0.000 0.948 599 K CB -0.628 31.870 32.500 -0.002 0.000 0.742 599 K HN -0.735 7.447 8.250 0.039 0.091 0.458 600 D N -1.238 119.188 120.400 0.043 0.000 2.463 600 D HA 0.138 nan 4.640 nan 0.000 0.224 600 D C -1.206 175.115 176.300 0.034 0.000 1.174 600 D CA -1.438 52.578 54.000 0.027 0.000 0.829 600 D CB 1.036 41.850 40.800 0.023 0.000 0.993 600 D HN -0.386 7.999 8.370 0.059 0.021 0.497 601 G N -2.749 106.082 108.800 0.050 0.000 2.541 601 G HA2 -0.288 nan 3.960 nan 0.000 0.686 601 G HA3 -0.288 nan 3.960 nan 0.000 0.686 601 G C -1.346 173.615 174.900 0.102 0.000 1.286 601 G CA -0.548 44.559 45.100 0.011 0.000 0.894 601 G HN -0.487 7.684 8.290 0.076 0.165 0.575 602 G N -0.783 107.981 108.800 -0.060 0.000 2.534 602 G HA2 0.296 nan 3.960 nan 0.000 0.220 602 G HA3 0.296 nan 3.960 nan 0.000 0.220 602 G C 0.813 175.756 174.900 0.072 0.000 1.699 602 G CA 0.171 45.223 45.100 -0.079 0.000 0.769 602 G HN -0.193 8.511 8.290 -0.167 -0.514 0.632 603 F N 0.095 120.000 119.950 -0.075 0.000 2.365 603 F HA -0.012 nan 4.527 nan 0.000 0.300 603 F C 0.625 176.407 175.800 -0.030 0.000 1.090 603 F CA -0.155 57.801 58.000 -0.074 0.000 1.408 603 F CB -0.019 38.897 39.000 -0.139 0.000 1.060 603 F HN -0.612 7.581 8.300 -0.481 -0.182 0.534 604 T N -8.112 106.528 114.554 0.143 0.000 3.252 604 T HA 0.222 nan 4.350 nan 0.000 0.286 604 T C -0.510 174.228 174.700 0.064 0.000 1.013 604 T CA -2.215 59.940 62.100 0.090 0.000 0.914 604 T CB 0.480 69.382 68.868 0.056 0.000 1.131 604 T HN -0.406 8.146 8.240 0.079 -0.265 0.529 605 A N 1.387 124.256 122.820 0.082 0.000 2.531 605 A HA -0.202 nan 4.320 nan 0.000 0.236 605 A C 0.650 178.268 177.584 0.057 0.000 1.062 605 A CA 0.713 52.795 52.037 0.074 0.000 0.760 605 A CB 0.236 19.303 19.000 0.112 0.000 0.995 605 A HN -0.671 7.544 8.150 0.108 0.000 0.501 606 N N 3.378 122.102 118.700 0.040 0.000 2.223 606 N HA -0.282 nan 4.740 nan 0.000 0.185 606 N C 0.185 175.714 175.510 0.033 0.000 1.016 606 N CA 1.984 55.053 53.050 0.031 0.000 0.863 606 N CB 0.012 38.511 38.487 0.020 0.000 0.983 606 N HN 0.210 8.933 8.380 0.035 -0.323 0.429 607 D N -0.386 120.036 120.400 0.035 0.000 2.343 607 D HA 0.051 nan 4.640 nan 0.000 0.255 607 D C 0.137 176.466 176.300 0.047 0.000 1.187 607 D CA 0.634 54.654 54.000 0.032 0.000 0.875 607 D CB 0.550 41.364 40.800 0.023 0.000 1.136 607 D HN -0.203 8.178 8.370 0.037 0.011 0.469 608 R N 4.166 124.689 120.500 0.039 0.000 2.092 608 R HA -0.341 nan 4.340 nan 0.000 0.231 608 R C 1.067 177.400 176.300 0.055 0.000 1.119 608 R CA 3.846 59.973 56.100 0.045 0.000 0.970 608 R CB 0.117 30.436 30.300 0.031 0.000 0.864 608 R HN 0.488 8.775 8.270 0.029 0.000 0.440 609 D N -1.853 118.574 120.400 0.044 0.000 2.178 609 D HA -0.153 nan 4.640 nan 0.000 0.202 609 D C 2.082 178.437 176.300 0.091 0.000 0.974 609 D CA 2.579 56.610 54.000 0.051 0.000 0.841 609 D CB -1.338 39.473 40.800 0.018 0.000 0.953 609 D HN 0.213 8.602 8.370 0.031 0.000 0.478 610 V N 0.953 120.922 119.914 0.092 0.000 2.453 610 V HA -0.314 nan 4.120 nan 0.000 0.247 610 V C 2.298 178.532 176.094 0.233 0.000 1.048 610 V CA 3.109 65.503 62.300 0.156 0.000 1.049 610 V CB -0.593 31.289 31.823 0.099 0.000 0.672 610 V HN -0.157 8.062 8.190 0.063 0.008 0.457 611 R N -1.619 118.985 120.500 0.173 0.000 2.120 611 R HA -0.374 nan 4.340 nan 0.000 0.234 611 R C 2.423 178.817 176.300 0.157 0.000 1.123 611 R CA 3.863 60.070 56.100 0.178 0.000 0.975 611 R CB -0.487 29.885 30.300 0.120 0.000 0.866 611 R HN -0.416 7.931 8.270 0.129 0.000 0.446 612 R N -0.845 119.733 120.500 0.130 0.000 2.075 612 R HA -0.294 nan 4.340 nan 0.000 0.232 612 R C 2.351 178.734 176.300 0.139 0.000 1.126 612 R CA 3.356 59.515 56.100 0.099 0.000 0.963 612 R CB -0.192 30.156 30.300 0.079 0.000 0.858 612 R HN -0.433 7.911 8.270 0.123 0.000 0.435 613 Y N 0.849 121.195 120.300 0.078 0.000 2.165 613 Y HA -0.477 nan 4.550 nan 0.000 0.286 613 Y C 1.092 177.097 175.900 0.174 0.000 1.155 613 Y CA 2.965 61.123 58.100 0.095 0.000 1.164 613 Y CB -0.247 38.254 38.460 0.069 0.000 0.978 613 Y HN -0.356 8.109 8.280 0.308 0.000 0.513 614 A N -0.911 121.988 122.820 0.132 0.000 1.902 614 A HA -0.347 nan 4.320 nan 0.000 0.217 614 A C 1.942 179.572 177.584 0.076 0.000 1.181 614 A CA 3.166 55.265 52.037 0.103 0.000 0.623 614 A CB -0.965 18.175 19.000 0.235 0.000 0.818 614 A HN -0.100 8.230 8.150 0.299 0.000 0.443 615 L N -2.685 118.596 121.223 0.097 0.000 2.093 615 L HA -0.384 nan 4.340 nan 0.000 0.208 615 L C 2.435 179.256 176.870 -0.081 0.000 1.085 615 L CA 2.889 57.727 54.840 -0.005 0.000 0.755 615 L CB -0.379 41.622 42.059 -0.097 0.000 0.904 615 L HN -0.336 7.965 8.230 0.119 0.000 0.435 616 R N -1.470 118.974 120.500 -0.093 0.000 2.092 616 R HA -0.289 nan 4.340 nan 0.000 0.231 616 R C 2.296 178.506 176.300 -0.150 0.000 1.119 616 R CA 2.152 58.183 56.100 -0.116 0.000 0.970 616 R CB -0.840 29.426 30.300 -0.056 0.000 0.864 616 R HN 0.003 8.145 8.270 -0.062 0.091 0.440 617 K N -0.107 120.154 120.400 -0.232 0.000 2.057 617 K HA -0.264 nan 4.320 nan 0.000 0.207 617 K C 2.337 178.889 176.600 -0.080 0.000 1.049 617 K CA 3.583 59.752 56.287 -0.196 0.000 0.931 617 K CB -0.128 32.189 32.500 -0.305 0.000 0.714 617 K HN 0.191 8.250 8.250 -0.317 0.000 0.440 618 T N 2.299 116.823 114.554 -0.050 0.000 2.708 618 T HA -0.252 nan 4.350 nan 0.000 0.266 618 T C 2.201 176.853 174.700 -0.080 0.000 1.037 618 T CA 4.837 66.947 62.100 0.016 0.000 1.146 618 T CB -0.434 68.503 68.868 0.115 0.000 0.865 618 T HN -0.375 7.828 8.240 -0.061 0.000 0.435 619 I N 1.454 121.927 120.570 -0.162 0.000 2.226 619 I HA -0.570 nan 4.170 nan 0.000 0.245 619 I C 1.183 177.209 176.117 -0.152 0.000 1.100 619 I CA 4.126 65.256 61.300 -0.284 0.000 1.374 619 I CB -0.280 37.410 38.000 -0.517 0.000 1.057 619 I HN -0.113 8.003 8.210 -0.157 0.000 0.413 620 R N -1.218 119.229 120.500 -0.088 0.000 2.103 620 R HA -0.469 nan 4.340 nan 0.000 0.242 620 R C 1.979 178.305 176.300 0.043 0.000 1.142 620 R CA 4.173 60.267 56.100 -0.010 0.000 0.960 620 R CB -0.366 29.927 30.300 -0.012 0.000 0.858 620 R HN -0.333 7.872 8.270 -0.107 0.000 0.439 621 N N -1.907 116.826 118.700 0.054 0.000 2.416 621 N HA -0.108 nan 4.740 nan 0.000 0.177 621 N C 2.042 177.618 175.510 0.109 0.000 1.036 621 N CA 2.312 55.453 53.050 0.150 0.000 0.901 621 N CB -0.310 38.318 38.487 0.236 0.000 0.976 621 N HN -0.738 7.561 8.380 0.023 0.095 0.444 622 I N 1.204 121.700 120.570 -0.123 0.000 2.226 622 I HA -0.613 nan 4.170 nan 0.000 0.245 622 I C 1.143 177.245 176.117 -0.026 0.000 1.100 622 I CA 4.474 65.630 61.300 -0.240 0.000 1.374 622 I CB -0.355 37.513 38.000 -0.220 0.000 1.057 622 I HN 0.003 8.035 8.210 -0.150 0.088 0.413 623 D N -0.150 120.306 120.400 0.094 0.000 2.117 623 D HA -0.264 nan 4.640 nan 0.000 0.197 623 D C 2.553 178.884 176.300 0.052 0.000 0.987 623 D CA 3.436 57.504 54.000 0.114 0.000 0.829 623 D CB -0.442 40.477 40.800 0.199 0.000 0.961 623 D HN -0.470 7.960 8.370 0.100 0.000 0.460 624 L N -0.222 121.067 121.223 0.111 0.000 2.056 624 L HA -0.222 nan 4.340 nan 0.000 0.207 624 L C 1.269 178.257 176.870 0.197 0.000 1.078 624 L CA 2.883 57.813 54.840 0.151 0.000 0.749 624 L CB -0.495 41.680 42.059 0.194 0.000 0.901 624 L HN -0.772 7.532 8.230 0.124 0.000 0.433 625 A N -0.608 122.358 122.820 0.243 0.000 1.908 625 A HA -0.357 nan 4.320 nan 0.000 0.218 625 A C 2.222 179.865 177.584 0.098 0.000 1.181 625 A CA 3.370 55.565 52.037 0.262 0.000 0.627 625 A CB -0.869 18.291 19.000 0.266 0.000 0.818 625 A HN 0.062 8.350 8.150 0.230 0.000 0.445 626 V N -1.586 118.288 119.914 -0.068 0.000 2.407 626 V HA -0.491 nan 4.120 nan 0.000 0.248 626 V C 2.995 179.030 176.094 -0.099 0.000 1.055 626 V CA 4.372 66.552 62.300 -0.201 0.000 1.049 626 V CB -1.026 30.427 31.823 -0.616 0.000 0.662 626 V HN -0.041 8.087 8.190 -0.103 0.000 0.455 627 E N 0.096 120.272 120.200 -0.040 0.000 2.118 627 E HA -0.348 nan 4.350 nan 0.000 0.195 627 E C 1.762 178.388 176.600 0.044 0.000 0.992 627 E CA 2.762 59.169 56.400 0.012 0.000 0.804 627 E CB -0.126 29.601 29.700 0.043 0.000 0.741 627 E HN -0.609 7.729 8.360 -0.037 0.000 0.458 628 L N -4.823 116.457 121.223 0.093 0.000 2.610 628 L HA -0.003 nan 4.340 nan 0.000 0.232 628 L C -0.031 176.893 176.870 0.090 0.000 1.149 628 L CA -0.421 54.491 54.840 0.119 0.000 0.872 628 L CB -0.613 41.587 42.059 0.235 0.000 0.992 628 L HN -0.487 7.815 8.230 0.120 0.000 0.447 629 G N -4.267 104.565 108.800 0.053 0.000 2.131 629 G HA2 -0.366 nan 3.960 nan 0.000 0.223 629 G HA3 -0.366 nan 3.960 nan 0.000 0.223 629 G C -1.147 173.772 174.900 0.033 0.000 0.990 629 G CA -0.148 44.968 45.100 0.027 0.000 0.671 629 G HN -0.451 7.665 8.290 0.036 0.195 0.521 630 A N -0.557 122.295 122.820 0.053 0.000 2.440 630 A HA 0.071 nan 4.320 nan 0.000 0.251 630 A C -0.127 177.452 177.584 -0.009 0.000 1.089 630 A CA 0.082 52.144 52.037 0.041 0.000 0.779 630 A CB 0.509 19.543 19.000 0.057 0.000 1.022 630 A HN -0.279 7.916 8.150 0.075 0.000 0.492 631 K N 2.365 122.754 120.400 -0.018 0.000 2.367 631 K HA 0.144 nan 4.320 nan 0.000 0.195 631 K C -0.356 176.201 176.600 -0.071 0.000 1.060 631 K CA 0.503 56.759 56.287 -0.052 0.000 1.022 631 K CB 1.217 33.687 32.500 -0.051 0.000 0.894 631 K HN 0.241 8.395 8.250 -0.000 0.095 0.540 632 T N 2.191 116.715 114.554 -0.049 0.000 2.824 632 T HA 0.547 nan 4.350 nan 0.000 0.282 632 T C -2.222 172.430 174.700 -0.080 0.000 0.993 632 T CA 0.140 62.210 62.100 -0.050 0.000 0.967 632 T CB 2.179 71.039 68.868 -0.014 0.000 0.960 632 T HN -0.580 7.638 8.240 -0.037 0.000 0.441 633 Y N 6.968 127.184 120.300 -0.140 0.000 2.328 633 Y HA 0.409 nan 4.550 nan 0.000 0.333 633 Y C -2.082 173.868 175.900 0.084 0.000 0.958 633 Y CA -1.182 56.864 58.100 -0.089 0.000 1.167 633 Y CB 2.515 40.875 38.460 -0.167 0.000 1.151 633 Y HN 0.891 9.175 8.280 0.006 0.000 0.470 634 V N 8.190 127.921 119.914 -0.304 0.000 2.567 634 V HA 0.398 nan 4.120 nan 0.000 0.289 634 V C -1.953 174.199 176.094 0.098 0.000 1.049 634 V CA -1.133 61.137 62.300 -0.050 0.000 0.969 634 V CB 1.258 32.979 31.823 -0.171 0.000 0.995 634 V HN 0.102 7.905 8.190 -0.645 0.000 0.471 635 A N 4.910 127.926 122.820 0.327 0.000 2.293 635 A HA 0.590 nan 4.320 nan 0.000 0.312 635 A C -2.437 175.350 177.584 0.338 0.000 1.309 635 A CA -1.459 50.807 52.037 0.381 0.000 0.839 635 A CB 2.045 21.447 19.000 0.671 0.000 1.155 635 A HN 0.390 8.753 8.150 0.355 0.000 0.501 636 W N 5.786 127.133 121.300 0.078 0.000 2.278 636 W HA 0.282 nan 4.660 nan 0.000 0.317 636 W C -0.845 175.668 176.519 -0.010 0.000 1.030 636 W CA -1.960 55.410 57.345 0.040 0.000 1.334 636 W CB 1.459 30.922 29.460 0.005 0.000 1.215 636 W HN 0.536 8.894 8.180 0.297 0.000 0.405 637 G N 8.007 116.551 108.800 -0.428 0.000 3.343 637 G HA2 0.055 nan 3.960 nan 0.000 0.264 637 G HA3 0.055 nan 3.960 nan 0.000 0.264 637 G C 0.102 174.433 174.900 -0.948 0.000 0.884 637 G CA -1.033 43.713 45.100 -0.589 0.000 1.916 637 G HN 0.435 8.636 8.290 -0.148 0.000 0.618 638 G N 1.213 108.963 108.800 -1.749 0.000 2.470 638 G HA2 -0.286 nan 3.960 nan 0.000 0.220 638 G HA3 -0.286 nan 3.960 nan 0.000 0.220 638 G C -0.193 174.309 174.900 -0.664 0.000 1.121 638 G CA 1.191 45.309 45.100 -1.637 0.000 0.766 638 G HN -0.380 6.669 8.290 -1.994 0.045 0.553 639 R N -3.571 116.643 120.500 -0.476 0.000 2.362 639 R HA 0.235 nan 4.340 nan 0.000 0.227 639 R C -0.925 175.267 176.300 -0.181 0.000 0.905 639 R CA -1.776 54.185 56.100 -0.232 0.000 1.067 639 R CB -0.107 30.125 30.300 -0.114 0.000 1.078 639 R HN -0.024 7.880 8.270 -0.544 0.039 0.516 640 E N 1.110 121.173 120.200 -0.228 0.000 2.070 640 E HA 0.103 nan 4.350 nan 0.000 0.282 640 E C -0.650 175.879 176.600 -0.119 0.000 1.104 640 E CA -0.657 55.654 56.400 -0.149 0.000 0.876 640 E CB -0.898 28.709 29.700 -0.156 0.000 1.055 640 E HN -0.748 7.252 8.360 -0.328 0.163 0.401 641 G N 1.754 110.507 108.800 -0.078 0.000 2.399 641 G HA2 0.304 nan 3.960 nan 0.000 0.256 641 G HA3 0.304 nan 3.960 nan 0.000 0.256 641 G C -2.891 171.984 174.900 -0.043 0.000 1.236 641 G CA 0.510 45.570 45.100 -0.065 0.000 0.914 641 G HN -0.372 7.881 8.290 -0.061 0.000 0.482 642 A N -1.590 121.207 122.820 -0.038 0.000 2.597 642 A HA 0.389 nan 4.320 nan 0.000 0.292 642 A C -2.018 175.553 177.584 -0.022 0.000 1.057 642 A CA -0.036 51.986 52.037 -0.025 0.000 0.674 642 A CB 2.194 21.184 19.000 -0.017 0.000 1.278 642 A HN -0.232 7.892 8.150 -0.043 0.000 0.416 643 E N -1.022 119.168 120.200 -0.016 0.000 2.460 643 E HA 0.104 nan 4.350 nan 0.000 0.200 643 E C -0.487 176.108 176.600 -0.008 0.000 1.011 643 E CA 0.295 56.688 56.400 -0.012 0.000 0.912 643 E CB 0.665 30.359 29.700 -0.010 0.000 0.953 643 E HN 0.500 8.851 8.360 -0.015 0.000 0.494 644 S N -2.805 112.890 115.700 -0.007 0.000 2.588 644 S HA 0.208 nan 4.470 nan 0.000 0.275 644 S C 1.106 175.704 174.600 -0.003 0.000 1.130 644 S CA -1.223 56.974 58.200 -0.004 0.000 0.855 644 S CB 3.108 66.306 63.200 -0.003 0.000 1.116 644 S HN -0.493 7.812 8.310 -0.009 0.000 0.472 645 G N 1.037 109.837 108.800 -0.001 0.000 2.421 645 G HA2 -0.189 nan 3.960 nan 0.000 0.216 645 G HA3 -0.189 nan 3.960 nan 0.000 0.216 645 G C 1.046 175.947 174.900 0.002 0.000 1.171 645 G CA 1.481 46.581 45.100 0.000 0.000 0.775 645 G HN 0.328 8.617 8.290 -0.000 0.000 0.543 646 A N 0.059 122.880 122.820 0.002 0.000 2.251 646 A HA 0.225 nan 4.320 nan 0.000 0.209 646 A C 0.362 177.948 177.584 0.003 0.000 1.187 646 A CA 0.161 52.200 52.037 0.003 0.000 0.823 646 A CB -0.818 18.184 19.000 0.003 0.000 0.846 646 A HN 0.002 8.153 8.150 0.001 0.000 0.486 647 A N -2.121 120.699 122.820 0.001 0.000 2.067 647 A HA -0.097 nan 4.320 nan 0.000 0.219 647 A C -0.180 177.405 177.584 0.002 0.000 1.158 647 A CA 1.078 53.115 52.037 0.001 0.000 0.661 647 A CB 0.320 19.319 19.000 -0.002 0.000 0.801 647 A HN -0.385 7.695 8.150 -0.000 0.070 0.452 648 K N -1.140 119.262 120.400 0.003 0.000 2.601 648 K HA 0.125 nan 4.320 nan 0.000 0.249 648 K C -2.153 174.451 176.600 0.008 0.000 0.966 648 K CA -0.793 55.497 56.287 0.005 0.000 0.827 648 K CB 1.418 33.917 32.500 -0.002 0.000 1.178 648 K HN -0.575 7.631 8.250 0.002 0.044 0.437 649 D N 6.416 126.823 120.400 0.012 0.000 2.338 649 D HA 0.031 nan 4.640 nan 0.000 0.255 649 D C 0.642 176.954 176.300 0.019 0.000 1.237 649 D CA -0.417 53.593 54.000 0.015 0.000 0.883 649 D CB 0.846 41.656 40.800 0.017 0.000 1.087 649 D HN 0.229 8.607 8.370 0.013 0.000 0.485 650 V N 5.449 125.374 119.914 0.019 0.000 2.626 650 V HA -0.338 nan 4.120 nan 0.000 0.252 650 V C 2.012 178.128 176.094 0.036 0.000 1.067 650 V CA 2.825 65.138 62.300 0.022 0.000 1.081 650 V CB -0.291 31.543 31.823 0.018 0.000 0.686 650 V HN 0.604 8.803 8.190 0.016 0.000 0.468 651 R N -1.147 119.375 120.500 0.037 0.000 2.092 651 R HA -0.254 nan 4.340 nan 0.000 0.231 651 R C 2.334 178.664 176.300 0.049 0.000 1.119 651 R CA 3.295 59.422 56.100 0.046 0.000 0.970 651 R CB -0.388 29.934 30.300 0.037 0.000 0.864 651 R HN -0.435 7.969 8.270 0.031 -0.116 0.440 652 V N -0.314 119.624 119.914 0.040 0.000 2.488 652 V HA -0.234 nan 4.120 nan 0.000 0.246 652 V C 1.518 177.642 176.094 0.049 0.000 1.046 652 V CA 3.685 66.009 62.300 0.040 0.000 1.053 652 V CB -0.742 31.099 31.823 0.030 0.000 0.679 652 V HN -0.697 7.711 8.190 0.033 -0.198 0.458 653 A N -0.415 122.433 122.820 0.046 0.000 1.978 653 A HA -0.314 nan 4.320 nan 0.000 0.220 653 A C 1.968 179.597 177.584 0.075 0.000 1.170 653 A CA 3.379 55.447 52.037 0.050 0.000 0.636 653 A CB -0.827 18.192 19.000 0.031 0.000 0.810 653 A HN 0.218 8.391 8.150 0.038 0.000 0.448 654 L N -3.288 117.990 121.223 0.091 0.000 2.240 654 L HA -0.358 nan 4.340 nan 0.000 0.211 654 L C 1.848 178.837 176.870 0.198 0.000 1.106 654 L CA 2.574 57.511 54.840 0.162 0.000 0.793 654 L CB -0.588 41.576 42.059 0.175 0.000 0.927 654 L HN -0.289 7.879 8.230 0.075 0.107 0.446 655 D N 0.583 121.054 120.400 0.118 0.000 2.117 655 D HA -0.220 nan 4.640 nan 0.000 0.198 655 D C 2.735 179.086 176.300 0.086 0.000 0.982 655 D CA 3.566 57.617 54.000 0.087 0.000 0.828 655 D CB -0.624 40.207 40.800 0.052 0.000 0.967 655 D HN -0.430 7.886 8.370 0.093 0.109 0.464 656 R N -1.234 119.316 120.500 0.083 0.000 2.115 656 R HA -0.166 nan 4.340 nan 0.000 0.230 656 R C 2.379 178.736 176.300 0.096 0.000 1.111 656 R CA 1.823 57.965 56.100 0.070 0.000 0.976 656 R CB -0.449 29.891 30.300 0.067 0.000 0.870 656 R HN 0.039 8.285 8.270 0.080 0.072 0.445 657 M N 0.579 120.286 119.600 0.178 0.000 2.156 657 M HA -0.245 nan 4.480 nan 0.000 0.264 657 M C 1.159 177.733 176.300 0.458 0.000 1.067 657 M CA 3.021 58.496 55.300 0.292 0.000 1.131 657 M CB -0.133 32.606 32.600 0.232 0.000 1.368 657 M HN -0.032 8.277 8.290 0.170 0.083 0.416 658 K N -0.652 120.006 120.400 0.430 0.000 2.057 658 K HA -0.411 nan 4.320 nan 0.000 0.207 658 K C 1.646 178.292 176.600 0.076 0.000 1.049 658 K CA 3.845 60.266 56.287 0.223 0.000 0.931 658 K CB -0.340 32.175 32.500 0.025 0.000 0.714 658 K HN 0.120 8.492 8.250 0.379 0.106 0.440 659 E N -0.563 119.659 120.200 0.036 0.000 2.070 659 E HA -0.370 nan 4.350 nan 0.000 0.197 659 E C 2.060 178.596 176.600 -0.106 0.000 1.004 659 E CA 3.122 59.505 56.400 -0.028 0.000 0.805 659 E CB -0.106 29.581 29.700 -0.022 0.000 0.744 659 E HN -0.255 8.144 8.360 0.065 0.000 0.451 660 A N -1.331 121.367 122.820 -0.203 0.000 1.898 660 A HA -0.207 nan 4.320 nan 0.000 0.216 660 A C 2.301 179.533 177.584 -0.587 0.000 1.181 660 A CA 2.981 54.700 52.037 -0.530 0.000 0.620 660 A CB -0.692 17.722 19.000 -0.976 0.000 0.819 660 A HN -0.233 7.843 8.150 -0.123 0.000 0.442 661 F N -2.228 117.551 119.950 -0.286 0.000 2.234 661 F HA -0.340 nan 4.527 nan 0.000 0.299 661 F C 2.233 177.941 175.800 -0.153 0.000 1.087 661 F CA 4.075 61.937 58.000 -0.230 0.000 1.340 661 F CB -0.231 38.656 39.000 -0.188 0.000 1.031 661 F HN -0.077 8.209 8.300 -0.023 0.000 0.500 662 D N 0.585 120.998 120.400 0.022 0.000 2.144 662 D HA -0.227 nan 4.640 nan 0.000 0.200 662 D C 2.606 178.920 176.300 0.024 0.000 0.978 662 D CA 3.669 57.685 54.000 0.027 0.000 0.833 662 D CB -0.493 40.298 40.800 -0.015 0.000 0.961 662 D HN 0.236 8.609 8.370 0.005 0.000 0.470 663 L N -0.685 120.509 121.223 -0.048 0.000 2.056 663 L HA -0.321 nan 4.340 nan 0.000 0.207 663 L C 2.124 178.991 176.870 -0.005 0.000 1.078 663 L CA 3.068 57.883 54.840 -0.042 0.000 0.749 663 L CB -0.103 41.892 42.059 -0.107 0.000 0.901 663 L HN -0.164 8.009 8.230 -0.096 0.000 0.433 664 L N -2.354 118.820 121.223 -0.081 0.000 2.093 664 L HA -0.353 nan 4.340 nan 0.000 0.208 664 L C 2.290 179.275 176.870 0.191 0.000 1.085 664 L CA 3.004 57.841 54.840 -0.004 0.000 0.755 664 L CB -0.671 41.217 42.059 -0.285 0.000 0.904 664 L HN -0.090 8.027 8.230 -0.188 0.000 0.435 665 G N -2.233 106.674 108.800 0.178 0.000 2.421 665 G HA2 -0.352 nan 3.960 nan 0.000 0.217 665 G HA3 -0.352 nan 3.960 nan 0.000 0.217 665 G C 0.812 175.828 174.900 0.194 0.000 1.143 665 G CA 1.685 46.955 45.100 0.283 0.000 0.784 665 G HN -0.129 8.155 8.290 0.130 0.084 0.541 666 E N 2.902 123.187 120.200 0.142 0.000 2.072 666 E HA -0.333 nan 4.350 nan 0.000 0.191 666 E C 1.393 178.039 176.600 0.076 0.000 0.985 666 E CA 2.710 59.163 56.400 0.089 0.000 0.801 666 E CB -0.022 29.720 29.700 0.069 0.000 0.750 666 E HN -0.313 8.125 8.360 0.130 0.000 0.452 667 Y N -0.355 119.957 120.300 0.020 0.000 2.145 667 Y HA -0.395 nan 4.550 nan 0.000 0.286 667 Y C 1.978 177.852 175.900 -0.043 0.000 1.145 667 Y CA 3.747 61.840 58.100 -0.012 0.000 1.148 667 Y CB 0.386 38.851 38.460 0.008 0.000 0.981 667 Y HN -0.360 8.068 8.280 0.246 0.000 0.507 668 V N -5.904 114.034 119.914 0.041 0.000 2.719 668 V HA -0.292 nan 4.120 nan 0.000 0.252 668 V C 1.604 177.612 176.094 -0.144 0.000 1.065 668 V CA 3.223 65.482 62.300 -0.068 0.000 1.086 668 V CB -1.467 30.490 31.823 0.223 0.000 0.700 668 V HN -0.290 8.060 8.190 0.268 0.000 0.467 669 T N 3.019 117.536 114.554 -0.062 0.000 2.777 669 T HA -0.200 nan 4.350 nan 0.000 0.266 669 T C 2.654 177.269 174.700 -0.142 0.000 1.040 669 T CA 4.893 66.956 62.100 -0.063 0.000 1.141 669 T CB -0.587 68.281 68.868 -0.000 0.000 0.868 669 T HN -0.011 8.219 8.240 0.011 0.017 0.444 670 S N 1.973 117.555 115.700 -0.196 0.000 2.402 670 S HA -0.189 nan 4.470 nan 0.000 0.229 670 S C 1.690 176.088 174.600 -0.336 0.000 1.021 670 S CA 3.016 61.084 58.200 -0.220 0.000 0.974 670 S CB -0.280 62.802 63.200 -0.197 0.000 0.800 670 S HN -0.231 7.970 8.310 -0.181 0.000 0.484 671 Q N -1.261 118.198 119.800 -0.569 0.000 2.432 671 Q HA 0.046 nan 4.340 nan 0.000 0.205 671 Q C 0.626 176.342 176.000 -0.473 0.000 0.945 671 Q CA -0.314 55.058 55.803 -0.718 0.000 0.924 671 Q CB 0.097 27.923 28.738 -1.521 0.000 1.016 671 Q HN -0.592 7.289 8.270 -0.648 0.000 0.503 672 G N -1.158 107.468 108.800 -0.289 0.000 2.221 672 G HA2 -0.367 nan 3.960 nan 0.000 0.265 672 G HA3 -0.367 nan 3.960 nan 0.000 0.265 672 G C -0.030 174.878 174.900 0.013 0.000 1.041 672 G CA 0.543 45.577 45.100 -0.111 0.000 0.807 672 G HN -0.546 7.381 8.290 -0.292 0.188 0.502 673 Y N -0.877 119.373 120.300 -0.083 0.000 2.359 673 Y HA -0.209 nan 4.550 nan 0.000 0.330 673 Y C 0.227 176.085 175.900 -0.069 0.000 1.143 673 Y CA -1.367 56.691 58.100 -0.071 0.000 1.318 673 Y CB 0.482 38.897 38.460 -0.075 0.000 1.234 673 Y HN -0.423 7.769 8.280 -0.119 0.016 0.522 674 D N 4.609 125.058 120.400 0.081 0.000 2.522 674 D HA 0.014 nan 4.640 nan 0.000 0.218 674 D C -1.127 175.142 176.300 -0.051 0.000 1.149 674 D CA -0.163 53.836 54.000 -0.002 0.000 0.981 674 D CB -0.767 40.024 40.800 -0.015 0.000 1.041 674 D HN 0.100 8.518 8.370 0.080 0.000 0.518 675 T N 2.499 117.007 114.554 -0.077 0.000 2.982 675 T HA 0.343 nan 4.350 nan 0.000 0.321 675 T C -1.707 172.848 174.700 -0.241 0.000 1.229 675 T CA 0.104 62.110 62.100 -0.155 0.000 1.044 675 T CB 1.699 70.463 68.868 -0.173 0.000 1.184 675 T HN -0.533 7.675 8.240 -0.052 0.000 0.477 676 R N 4.466 124.815 120.500 -0.253 0.000 2.787 676 R HA 0.743 nan 4.340 nan 0.000 0.271 676 R C -1.426 174.753 176.300 -0.203 0.000 0.993 676 R CA -2.077 53.904 56.100 -0.199 0.000 0.993 676 R CB 3.701 33.898 30.300 -0.170 0.000 1.155 676 R HN 0.416 8.566 8.270 -0.201 0.000 0.486 677 F N -0.192 119.858 119.950 0.167 0.000 2.458 677 F HA 0.669 nan 4.527 nan 0.000 0.330 677 F C -1.398 174.605 175.800 0.339 0.000 1.082 677 F CA -1.527 56.631 58.000 0.263 0.000 0.995 677 F CB 2.880 42.035 39.000 0.258 0.000 1.170 677 F HN 0.575 9.026 8.300 0.250 0.000 0.478 678 A N 1.751 124.863 122.820 0.486 0.000 2.375 678 A HA 0.769 nan 4.320 nan 0.000 0.295 678 A C -2.033 175.723 177.584 0.287 0.000 1.066 678 A CA -1.275 50.954 52.037 0.319 0.000 0.722 678 A CB 2.541 21.704 19.000 0.272 0.000 1.206 678 A HN 0.951 9.391 8.150 0.483 0.000 0.435 679 I N 3.234 123.933 120.570 0.214 0.000 2.441 679 I HA 0.087 nan 4.170 nan 0.000 0.287 679 I C -0.687 175.546 176.117 0.192 0.000 1.049 679 I CA 0.097 61.517 61.300 0.201 0.000 1.381 679 I CB 1.132 39.178 38.000 0.077 0.000 1.409 679 I HN 0.743 9.044 8.210 0.152 0.000 0.523 680 K N 8.533 129.084 120.400 0.252 0.000 2.292 680 K HA 0.373 nan 4.320 nan 0.000 0.270 680 K C -2.485 174.323 176.600 0.347 0.000 1.062 680 K CA -3.282 53.168 56.287 0.271 0.000 0.916 680 K CB 0.726 33.392 32.500 0.278 0.000 1.166 680 K HN -0.086 8.343 8.250 0.297 0.000 0.458 681 P HA 0.099 nan 4.420 nan 0.000 0.275 681 P C -2.180 175.316 177.300 0.326 0.000 1.228 681 P CA -0.665 62.585 63.100 0.249 0.000 0.786 681 P CB 0.830 32.642 31.700 0.187 0.000 0.927 682 K N 1.434 121.949 120.400 0.193 0.000 2.561 682 K HA 0.269 nan 4.320 nan 0.000 0.254 682 K C -2.640 173.938 176.600 -0.036 0.000 0.942 682 K CA -2.617 53.659 56.287 -0.019 0.000 0.818 682 K CB 2.821 35.272 32.500 -0.082 0.000 1.306 682 K HN -0.362 7.974 8.250 0.142 0.000 0.435 683 P HA -0.075 nan 4.420 nan 0.000 0.216 683 P C -1.633 175.630 177.300 -0.061 0.000 1.153 683 P CA 1.355 64.420 63.100 -0.059 0.000 0.844 683 P CB 0.618 32.295 31.700 -0.038 0.000 0.787 684 N N -4.480 114.184 118.700 -0.059 0.000 3.020 684 N HA -0.052 nan 4.740 nan 0.000 0.248 684 N C -1.795 173.698 175.510 -0.029 0.000 1.480 684 N CA -0.774 52.252 53.050 -0.040 0.000 0.874 684 N CB 2.762 41.234 38.487 -0.024 0.000 1.433 684 N HN -0.760 7.571 8.380 -0.082 0.000 0.530 685 E N -2.582 117.613 120.200 -0.008 0.000 7.468 685 E HA -0.201 nan 4.350 nan 0.000 0.282 685 E C -1.771 174.859 176.600 0.051 0.000 0.816 685 E CA 0.030 56.441 56.400 0.018 0.000 1.479 685 E CB 0.215 29.935 29.700 0.032 0.000 0.915 685 E HN 0.176 8.527 8.360 -0.015 0.000 0.264 686 P HA 0.072 nan 4.420 nan 0.000 0.245 686 P C -0.693 176.593 177.300 -0.023 0.000 1.206 686 P CA 0.491 63.592 63.100 0.000 0.000 0.781 686 P CB 0.248 31.950 31.700 0.004 0.000 0.994 687 R N -1.284 119.189 120.500 -0.045 0.000 2.543 687 R HA 0.196 nan 4.340 nan 0.000 0.268 687 R C 1.618 177.899 176.300 -0.030 0.000 1.067 687 R CA -1.899 54.175 56.100 -0.044 0.000 1.142 687 R CB 0.159 30.420 30.300 -0.065 0.000 1.110 687 R HN -0.885 7.347 8.270 -0.063 0.000 0.549 688 G N 1.280 110.065 108.800 -0.024 0.000 2.442 688 G HA2 -0.264 nan 3.960 nan 0.000 0.219 688 G HA3 -0.264 nan 3.960 nan 0.000 0.219 688 G C -0.532 174.354 174.900 -0.023 0.000 1.141 688 G CA 1.110 46.200 45.100 -0.017 0.000 0.763 688 G HN 0.182 8.731 8.290 -0.025 -0.274 0.554 689 D N -0.921 119.458 120.400 -0.035 0.000 2.947 689 D HA 0.402 nan 4.640 nan 0.000 0.224 689 D C -1.902 174.360 176.300 -0.063 0.000 1.230 689 D CA 0.013 53.986 54.000 -0.047 0.000 0.871 689 D CB 3.688 44.462 40.800 -0.044 0.000 1.671 689 D HN -0.629 7.713 8.370 -0.037 0.006 0.507 690 I N 1.303 121.827 120.570 -0.077 0.000 2.498 690 I HA 0.479 nan 4.170 nan 0.000 0.301 690 I C -0.289 175.766 176.117 -0.105 0.000 0.984 690 I CA -1.063 60.179 61.300 -0.096 0.000 1.204 690 I CB 2.786 40.730 38.000 -0.094 0.000 1.362 690 I HN 0.225 8.291 8.210 -0.075 0.099 0.471 691 L N 4.744 125.901 121.223 -0.109 0.000 2.439 691 L HA 0.040 nan 4.340 nan 0.000 0.269 691 L C -0.349 176.443 176.870 -0.131 0.000 1.179 691 L CA 0.495 55.266 54.840 -0.114 0.000 0.828 691 L CB 0.327 42.322 42.059 -0.107 0.000 1.106 691 L HN 0.047 8.209 8.230 -0.113 0.000 0.467 692 L N -4.005 117.138 121.223 -0.134 0.000 3.746 692 L HA -0.239 nan 4.340 nan 0.000 0.542 692 L C -0.897 175.923 176.870 -0.083 0.000 1.268 692 L CA -0.481 54.307 54.840 -0.086 0.000 0.818 692 L CB -1.485 40.495 42.059 -0.133 0.000 1.472 692 L HN 0.296 8.455 8.230 -0.118 0.000 0.843 693 P HA 0.008 nan 4.420 nan 0.000 0.236 693 P C -0.820 176.454 177.300 -0.043 0.000 1.177 693 P CA 0.646 63.651 63.100 -0.159 0.000 0.773 693 P CB 0.332 31.883 31.700 -0.250 0.000 0.878 694 T N -7.174 107.409 114.554 0.049 0.000 2.841 694 T HA 0.237 nan 4.350 nan 0.000 0.296 694 T C 0.541 175.361 174.700 0.200 0.000 1.166 694 T CA -2.140 60.062 62.100 0.171 0.000 1.007 694 T CB 3.208 72.217 68.868 0.236 0.000 1.253 694 T HN -0.929 7.293 8.240 0.039 0.041 0.511 695 V N 1.518 121.532 119.914 0.167 0.000 2.278 695 V HA -0.362 nan 4.120 nan 0.000 0.251 695 V C 1.499 177.657 176.094 0.107 0.000 1.062 695 V CA 4.818 67.192 62.300 0.123 0.000 1.038 695 V CB -0.374 31.499 31.823 0.082 0.000 0.646 695 V HN 0.252 8.982 8.190 0.171 -0.437 0.447 696 G N -2.632 106.231 108.800 0.105 0.000 2.418 696 G HA2 -0.302 nan 3.960 nan 0.000 0.217 696 G HA3 -0.302 nan 3.960 nan 0.000 0.217 696 G C 1.097 176.004 174.900 0.011 0.000 1.158 696 G CA 2.376 47.495 45.100 0.031 0.000 0.771 696 G HN -0.257 8.102 8.290 0.130 0.009 0.545 697 H N 2.562 121.659 119.070 0.046 0.000 2.387 697 H HA -0.247 nan 4.556 nan 0.000 0.299 697 H C 2.267 177.633 175.328 0.063 0.000 1.090 697 H CA 3.721 59.797 56.048 0.048 0.000 1.332 697 H CB -0.351 29.428 29.762 0.028 0.000 1.386 697 H HN -0.660 7.832 8.280 0.352 0.000 0.516 698 A N -0.566 122.354 122.820 0.168 0.000 1.898 698 A HA -0.229 nan 4.320 nan 0.000 0.216 698 A C 1.881 179.536 177.584 0.118 0.000 1.181 698 A CA 2.999 55.107 52.037 0.118 0.000 0.620 698 A CB -0.679 18.373 19.000 0.086 0.000 0.819 698 A HN -0.314 7.945 8.150 0.182 0.000 0.442 699 L N -2.080 119.188 121.223 0.075 0.000 2.046 699 L HA -0.456 nan 4.340 nan 0.000 0.208 699 L C 2.356 179.249 176.870 0.039 0.000 1.077 699 L CA 2.895 57.759 54.840 0.041 0.000 0.747 699 L CB -0.380 41.701 42.059 0.037 0.000 0.896 699 L HN 0.106 8.382 8.230 0.077 0.000 0.432 700 A N -1.109 121.740 122.820 0.049 0.000 1.902 700 A HA -0.256 nan 4.320 nan 0.000 0.217 700 A C 2.176 179.791 177.584 0.052 0.000 1.181 700 A CA 2.776 54.834 52.037 0.034 0.000 0.623 700 A CB -0.735 18.277 19.000 0.020 0.000 0.818 700 A HN -0.143 8.037 8.150 0.049 0.000 0.443 701 F N -0.117 119.802 119.950 -0.052 0.000 2.171 701 F HA -0.339 nan 4.527 nan 0.000 0.300 701 F C 1.651 177.367 175.800 -0.140 0.000 1.090 701 F CA 2.969 60.920 58.000 -0.081 0.000 1.293 701 F CB 0.387 39.339 39.000 -0.079 0.000 1.013 701 F HN -0.534 7.914 8.300 0.247 0.000 0.486 702 I N -1.738 118.743 120.570 -0.147 0.000 2.361 702 I HA -0.499 nan 4.170 nan 0.000 0.251 702 I C 1.904 177.861 176.117 -0.266 0.000 1.133 702 I CA 3.820 64.960 61.300 -0.268 0.000 1.413 702 I CB -0.514 37.431 38.000 -0.091 0.000 1.073 702 I HN -0.407 7.804 8.210 0.036 0.020 0.424 703 E N -0.746 119.351 120.200 -0.171 0.000 2.338 703 E HA -0.210 nan 4.350 nan 0.000 0.197 703 E C 0.985 177.480 176.600 -0.175 0.000 1.007 703 E CA 2.164 58.485 56.400 -0.132 0.000 0.849 703 E CB -0.711 28.945 29.700 -0.074 0.000 0.774 703 E HN -0.472 7.797 8.360 -0.122 0.018 0.506 704 R N -3.319 117.010 120.500 -0.284 0.000 2.359 704 R HA 0.147 nan 4.340 nan 0.000 0.231 704 R C -0.693 175.394 176.300 -0.356 0.000 0.913 704 R CA -1.268 54.663 56.100 -0.282 0.000 1.075 704 R CB 0.295 30.427 30.300 -0.280 0.000 1.087 704 R HN -0.325 7.558 8.270 -0.368 0.166 0.515 705 L N -0.964 119.998 121.223 -0.435 0.000 2.439 705 L HA -0.041 nan 4.340 nan 0.000 0.261 705 L C 0.354 177.105 176.870 -0.199 0.000 1.153 705 L CA -0.413 54.180 54.840 -0.412 0.000 0.808 705 L CB 0.466 42.129 42.059 -0.660 0.000 1.126 705 L HN -0.365 7.426 8.230 -0.445 0.172 0.460 706 E N 2.331 122.458 120.200 -0.123 0.000 2.110 706 E HA -0.267 nan 4.350 nan 0.000 0.193 706 E C 0.209 176.826 176.600 0.027 0.000 0.988 706 E CA 2.019 58.398 56.400 -0.035 0.000 0.804 706 E CB 0.366 30.060 29.700 -0.011 0.000 0.745 706 E HN 0.319 8.961 8.360 -0.144 -0.369 0.458 707 R N -0.967 119.600 120.500 0.111 0.000 2.724 707 R HA 0.455 nan 4.340 nan 0.000 0.284 707 R C -2.138 174.339 176.300 0.294 0.000 1.481 707 R CA -2.919 53.297 56.100 0.195 0.000 1.652 707 R CB -0.352 30.093 30.300 0.243 0.000 1.175 707 R HN -0.123 8.218 8.270 0.119 0.000 0.613 708 P HA -0.229 nan 4.420 nan 0.000 0.219 708 P C 0.458 177.925 177.300 0.278 0.000 1.146 708 P CA 2.341 65.544 63.100 0.173 0.000 0.808 708 P CB -0.103 31.620 31.700 0.037 0.000 0.779 709 E N -1.537 118.792 120.200 0.216 0.000 2.265 709 E HA -0.238 nan 4.350 nan 0.000 0.196 709 E C 1.078 177.832 176.600 0.257 0.000 0.996 709 E CA 1.926 58.452 56.400 0.209 0.000 0.832 709 E CB -1.833 27.946 29.700 0.132 0.000 0.756 709 E HN 0.411 8.842 8.360 0.170 0.031 0.491 710 L N -0.408 120.947 121.223 0.221 0.000 2.552 710 L HA -0.134 nan 4.340 nan 0.000 0.227 710 L C -1.633 175.226 176.870 -0.018 0.000 1.146 710 L CA 0.557 55.415 54.840 0.031 0.000 0.858 710 L CB 0.408 42.382 42.059 -0.142 0.000 0.969 710 L HN -0.540 7.824 8.230 0.288 0.039 0.451 711 Y N -3.923 116.591 120.300 0.357 0.000 2.462 711 Y HA 0.533 nan 4.550 nan 0.000 0.346 711 Y C -1.196 174.575 175.900 -0.214 0.000 0.976 711 Y CA -1.635 56.599 58.100 0.223 0.000 1.044 711 Y CB 3.171 41.669 38.460 0.062 0.000 1.230 711 Y HN -0.439 7.937 8.280 0.452 0.175 0.455 712 G N -0.871 107.657 108.800 -0.453 0.000 2.911 712 G HA2 0.724 nan 3.960 nan 0.000 0.299 712 G HA3 0.724 nan 3.960 nan 0.000 0.299 712 G C -2.837 171.861 174.900 -0.338 0.000 1.283 712 G CA -1.091 43.432 45.100 -0.960 0.000 0.805 712 G HN 0.440 8.692 8.290 -0.063 0.000 0.548 713 V N -6.942 112.827 119.914 -0.243 0.000 2.815 713 V HA 0.712 nan 4.120 nan 0.000 0.314 713 V C -2.163 173.979 176.094 0.080 0.000 1.064 713 V CA -3.838 58.452 62.300 -0.017 0.000 0.952 713 V CB 2.509 34.337 31.823 0.008 0.000 1.020 713 V HN 0.211 8.195 8.190 -0.344 0.000 0.439 714 N N 2.585 121.367 118.700 0.138 0.000 2.746 714 N HA 0.475 nan 4.740 nan 0.000 0.250 714 N C -2.822 172.790 175.510 0.170 0.000 1.146 714 N CA -3.056 50.105 53.050 0.185 0.000 0.828 714 N CB 1.587 40.180 38.487 0.176 0.000 1.158 714 N HN 0.351 8.705 8.380 0.135 0.107 0.519 715 P HA 0.007 nan 4.420 nan 0.000 0.275 715 P C -2.071 175.373 177.300 0.240 0.000 1.228 715 P CA -0.651 62.599 63.100 0.250 0.000 0.786 715 P CB 0.884 32.749 31.700 0.276 0.000 0.927 716 E N 0.882 121.141 120.200 0.099 0.000 2.176 716 E HA 0.412 nan 4.350 nan 0.000 0.267 716 E C 0.883 177.195 176.600 -0.482 0.000 0.893 716 E CA -1.774 54.487 56.400 -0.232 0.000 0.761 716 E CB 2.079 31.375 29.700 -0.674 0.000 1.133 716 E HN -0.061 8.393 8.360 0.157 0.000 0.409 717 V N 6.610 125.970 119.914 -0.924 0.000 2.222 717 V HA -0.487 nan 4.120 nan 0.000 0.252 717 V C 1.448 177.183 176.094 -0.598 0.000 1.060 717 V CA 4.952 66.427 62.300 -1.374 0.000 1.027 717 V CB -0.455 30.943 31.823 -0.707 0.000 0.644 717 V HN 0.485 8.300 8.190 -0.625 0.000 0.448 718 G N -4.477 104.136 108.800 -0.311 0.000 2.448 718 G HA2 -0.305 nan 3.960 nan 0.000 0.219 718 G HA3 -0.305 nan 3.960 nan 0.000 0.219 718 G C 0.866 175.782 174.900 0.026 0.000 1.127 718 G CA 1.952 46.979 45.100 -0.123 0.000 0.766 718 G HN 0.039 8.447 8.290 -0.311 -0.305 0.552 719 H N 1.764 120.770 119.070 -0.108 0.000 2.326 719 H HA -0.264 nan 4.556 nan 0.000 0.301 719 H C 2.615 177.955 175.328 0.021 0.000 1.081 719 H CA 2.327 58.353 56.048 -0.037 0.000 1.334 719 H CB 0.183 29.940 29.762 -0.010 0.000 1.385 719 H HN -0.738 7.474 8.280 -0.063 0.030 0.504 720 E N -2.123 118.202 120.200 0.208 0.000 2.150 720 E HA -0.260 nan 4.350 nan 0.000 0.193 720 E C 2.465 179.144 176.600 0.132 0.000 0.985 720 E CA 2.394 58.922 56.400 0.212 0.000 0.814 720 E CB -0.633 29.291 29.700 0.374 0.000 0.752 720 E HN -0.681 7.790 8.360 0.186 0.000 0.466 721 Q N -0.993 118.856 119.800 0.080 0.000 2.364 721 Q HA -0.196 nan 4.340 nan 0.000 0.207 721 Q C 2.968 178.979 176.000 0.017 0.000 0.970 721 Q CA 2.356 58.181 55.803 0.036 0.000 0.888 721 Q CB -0.220 28.514 28.738 -0.007 0.000 0.951 721 Q HN -0.585 7.708 8.270 0.052 0.009 0.469 722 M N -0.588 119.023 119.600 0.019 0.000 2.476 722 M HA -0.172 nan 4.480 nan 0.000 0.262 722 M C 0.399 176.705 176.300 0.010 0.000 1.079 722 M CA 2.441 57.741 55.300 0.000 0.000 1.104 722 M CB 0.200 32.791 32.600 -0.015 0.000 1.409 722 M HN -0.418 7.751 8.290 0.039 0.144 0.467 723 A N -3.336 119.501 122.820 0.029 0.000 2.423 723 A HA 0.266 nan 4.320 nan 0.000 0.246 723 A C 0.095 177.699 177.584 0.032 0.000 1.278 723 A CA -0.534 51.521 52.037 0.030 0.000 0.903 723 A CB -0.155 18.871 19.000 0.044 0.000 0.997 723 A HN -0.474 7.553 8.150 0.045 0.149 0.510 724 G N -0.914 107.903 108.800 0.027 0.000 2.168 724 G HA2 -0.390 nan 3.960 nan 0.000 0.257 724 G HA3 -0.390 nan 3.960 nan 0.000 0.257 724 G C -0.425 174.490 174.900 0.025 0.000 0.997 724 G CA 0.679 45.792 45.100 0.020 0.000 0.708 724 G HN -0.356 7.741 8.290 0.024 0.208 0.520 725 L N -1.802 119.449 121.223 0.047 0.000 2.439 725 L HA 0.062 nan 4.340 nan 0.000 0.259 725 L C -0.464 176.433 176.870 0.046 0.000 1.129 725 L CA -0.915 53.954 54.840 0.048 0.000 0.803 725 L CB 0.815 42.923 42.059 0.082 0.000 1.161 725 L HN -0.557 7.676 8.230 0.061 0.034 0.462 726 N N 0.101 118.793 118.700 -0.012 0.000 2.402 726 N HA -0.064 nan 4.740 nan 0.000 0.252 726 N C 0.341 175.884 175.510 0.054 0.000 1.118 726 N CA -0.356 52.651 53.050 -0.071 0.000 0.945 726 N CB 0.149 38.387 38.487 -0.414 0.000 1.147 726 N HN -0.062 8.301 8.380 -0.028 0.000 0.495 727 F N 9.049 128.997 119.950 -0.003 0.000 2.075 727 F HA -0.046 nan 4.527 nan 0.000 0.297 727 F C -1.581 174.256 175.800 0.062 0.000 1.113 727 F CA 5.164 63.187 58.000 0.039 0.000 1.218 727 F CB -1.831 37.200 39.000 0.052 0.000 0.984 727 F HN 0.265 8.722 8.300 0.261 0.000 0.472 728 P HA -0.411 nan 4.420 nan 0.000 0.218 728 P C 1.725 179.037 177.300 0.019 0.000 1.154 728 P CA 3.546 66.659 63.100 0.023 0.000 0.872 728 P CB -0.603 31.199 31.700 0.170 0.000 0.790 729 H N -2.615 116.391 119.070 -0.106 0.000 2.357 729 H HA -0.299 nan 4.556 nan 0.000 0.301 729 H C 2.470 177.713 175.328 -0.142 0.000 1.082 729 H CA 2.285 58.262 56.048 -0.119 0.000 1.342 729 H CB 0.113 29.818 29.762 -0.095 0.000 1.389 729 H HN -0.099 8.561 8.280 0.094 -0.324 0.511 730 G N -0.327 108.451 108.800 -0.037 0.000 2.422 730 G HA2 -0.327 nan 3.960 nan 0.000 0.218 730 G HA3 -0.327 nan 3.960 nan 0.000 0.218 730 G C 1.244 176.030 174.900 -0.189 0.000 1.146 730 G CA 2.007 47.045 45.100 -0.104 0.000 0.769 730 G HN 0.022 8.295 8.290 -0.028 0.000 0.547 731 I N 2.255 122.614 120.570 -0.353 0.000 2.252 731 I HA -0.320 nan 4.170 nan 0.000 0.245 731 I C 1.721 177.750 176.117 -0.146 0.000 1.102 731 I CA 1.190 62.294 61.300 -0.328 0.000 1.385 731 I CB -1.260 36.466 38.000 -0.456 0.000 1.064 731 I HN 0.020 7.957 8.210 -0.454 0.000 0.414 732 A N -0.764 121.993 122.820 -0.105 0.000 1.933 732 A HA -0.388 nan 4.320 nan 0.000 0.218 732 A C 2.102 179.685 177.584 -0.002 0.000 1.175 732 A CA 3.367 55.374 52.037 -0.050 0.000 0.628 732 A CB -0.971 17.975 19.000 -0.089 0.000 0.814 732 A HN 0.120 8.198 8.150 -0.119 0.000 0.444 733 Q N -0.649 119.134 119.800 -0.029 0.000 2.079 733 Q HA -0.327 nan 4.340 nan 0.000 0.200 733 Q C 2.090 178.175 176.000 0.142 0.000 0.974 733 Q CA 2.958 58.786 55.803 0.041 0.000 0.840 733 Q CB -0.109 28.618 28.738 -0.018 0.000 0.898 733 Q HN -0.365 7.864 8.270 -0.067 0.000 0.430 734 A N 0.330 123.182 122.820 0.053 0.000 1.883 734 A HA -0.294 nan 4.320 nan 0.000 0.217 734 A C 2.114 179.746 177.584 0.079 0.000 1.186 734 A CA 3.109 55.174 52.037 0.047 0.000 0.624 734 A CB -0.822 18.169 19.000 -0.014 0.000 0.822 734 A HN -0.386 7.761 8.150 -0.006 0.000 0.444 735 L N -3.052 118.217 121.223 0.077 0.000 2.046 735 L HA -0.359 nan 4.340 nan 0.000 0.208 735 L C 2.578 179.540 176.870 0.154 0.000 1.077 735 L CA 2.725 57.626 54.840 0.103 0.000 0.747 735 L CB -0.298 41.810 42.059 0.081 0.000 0.896 735 L HN -0.120 8.132 8.230 0.036 0.000 0.432 736 W N 1.375 122.666 121.300 -0.015 0.000 2.363 736 W HA -0.385 nan 4.660 nan 0.000 0.296 736 W C 0.947 177.464 176.519 -0.002 0.000 1.212 736 W CA 3.157 60.495 57.345 -0.012 0.000 1.260 736 W CB 0.042 29.485 29.460 -0.029 0.000 1.131 736 W HN 0.163 8.417 8.180 0.298 0.105 0.530 737 A N -3.686 119.201 122.820 0.112 0.000 2.238 737 A HA 0.102 nan 4.320 nan 0.000 0.208 737 A C 0.150 177.704 177.584 -0.049 0.000 1.177 737 A CA 0.010 52.010 52.037 -0.062 0.000 0.804 737 A CB -0.196 18.841 19.000 0.063 0.000 0.823 737 A HN -0.416 7.790 8.150 0.254 0.095 0.482 738 G N -1.570 107.235 108.800 0.007 0.000 2.179 738 G HA2 -0.377 nan 3.960 nan 0.000 0.257 738 G HA3 -0.377 nan 3.960 nan 0.000 0.257 738 G C 0.065 175.050 174.900 0.142 0.000 1.010 738 G CA 0.681 45.822 45.100 0.068 0.000 0.736 738 G HN -0.373 7.733 8.290 0.028 0.200 0.513 739 K N -2.774 117.665 120.400 0.065 0.000 2.399 739 K HA 0.259 nan 4.320 nan 0.000 0.204 739 K C -1.345 175.219 176.600 -0.060 0.000 1.023 739 K CA -1.690 54.546 56.287 -0.084 0.000 1.127 739 K CB 0.502 32.911 32.500 -0.151 0.000 0.856 739 K HN -0.026 8.227 8.250 0.054 0.029 0.514 740 L N 1.216 122.532 121.223 0.154 0.000 2.356 740 L HA 0.082 nan 4.340 nan 0.000 0.282 740 L C -1.019 176.127 176.870 0.460 0.000 1.132 740 L CA -0.164 54.787 54.840 0.184 0.000 0.923 740 L CB -0.468 41.643 42.059 0.086 0.000 1.278 740 L HN -0.427 7.912 8.230 0.182 0.000 0.436 741 F N 3.736 123.788 119.950 0.171 0.000 2.512 741 F HA 0.054 nan 4.527 nan 0.000 0.296 741 F C 0.192 176.162 175.800 0.284 0.000 1.110 741 F CA 0.714 58.830 58.000 0.193 0.000 1.446 741 F CB 0.586 39.678 39.000 0.154 0.000 1.092 741 F HN -0.383 8.078 8.300 0.268 0.000 0.554 742 H N -2.440 116.831 119.070 0.335 0.000 2.950 742 H HA 0.298 nan 4.556 nan 0.000 0.307 742 H C -2.131 173.286 175.328 0.149 0.000 1.403 742 H CA -0.263 55.935 56.048 0.250 0.000 1.145 742 H CB 3.867 33.720 29.762 0.151 0.000 1.844 742 H HN -0.784 7.741 8.280 0.409 0.000 0.515 743 I N 0.567 121.152 120.570 0.024 0.000 2.722 743 I HA 0.086 nan 4.170 nan 0.000 0.292 743 I C -2.813 173.337 176.117 0.056 0.000 1.267 743 I CA -1.211 60.114 61.300 0.041 0.000 1.036 743 I CB 3.884 41.786 38.000 -0.163 0.000 1.281 743 I HN 0.162 8.119 8.210 -0.421 0.000 0.423 744 D N 7.867 128.337 120.400 0.117 0.000 2.349 744 D HA 0.621 nan 4.640 nan 0.000 0.232 744 D C -1.342 174.912 176.300 -0.077 0.000 1.071 744 D CA -1.013 53.029 54.000 0.070 0.000 0.832 744 D CB 1.330 42.188 40.800 0.097 0.000 1.086 744 D HN 0.349 8.804 8.370 0.142 0.000 0.504 745 L N 3.308 124.436 121.223 -0.159 0.000 2.289 745 L HA 0.310 nan 4.340 nan 0.000 0.285 745 L C -1.617 175.317 176.870 0.106 0.000 1.049 745 L CA -0.265 54.496 54.840 -0.132 0.000 0.804 745 L CB 0.577 42.354 42.059 -0.470 0.000 1.195 745 L HN 0.632 8.718 8.230 -0.238 0.000 0.428 746 N N 0.544 119.353 118.700 0.182 0.000 3.496 746 N HA 0.267 nan 4.740 nan 0.000 0.331 746 N C -1.667 173.917 175.510 0.123 0.000 1.532 746 N CA -0.905 52.259 53.050 0.191 0.000 0.863 746 N CB 2.148 40.690 38.487 0.091 0.000 1.927 746 N HN -0.004 8.461 8.380 0.142 0.000 0.529 747 G N -3.478 105.339 108.800 0.028 0.000 2.519 747 G HA2 0.268 nan 3.960 nan 0.000 0.307 747 G HA3 0.268 nan 3.960 nan 0.000 0.307 747 G C -2.802 172.057 174.900 -0.069 0.000 1.266 747 G CA -0.945 44.128 45.100 -0.045 0.000 0.970 747 G HN 0.064 8.298 8.290 0.042 0.081 0.481 748 Q N -0.097 119.650 119.800 -0.088 0.000 2.284 748 Q HA 0.364 nan 4.340 nan 0.000 0.269 748 Q C -1.660 174.283 176.000 -0.094 0.000 1.026 748 Q CA -1.514 54.225 55.803 -0.106 0.000 0.831 748 Q CB 3.581 32.257 28.738 -0.104 0.000 1.322 748 Q HN 0.020 8.238 8.270 -0.087 0.000 0.419 749 S N 6.471 122.108 115.700 -0.104 0.000 3.208 749 S HA 0.185 nan 4.470 nan 0.000 0.195 749 S C -0.176 174.385 174.600 -0.066 0.000 1.394 749 S CA -0.589 57.567 58.200 -0.074 0.000 1.127 749 S CB -1.433 61.731 63.200 -0.060 0.000 1.282 749 S HN 0.421 8.999 8.310 -0.137 -0.350 0.513 750 G N -0.074 108.689 108.800 -0.061 0.000 2.483 750 G HA2 -0.255 nan 3.960 nan 0.000 0.521 750 G HA3 -0.255 nan 3.960 nan 0.000 0.521 750 G C -2.379 172.493 174.900 -0.046 0.000 1.278 750 G CA -0.850 44.226 45.100 -0.041 0.000 0.965 750 G HN -0.947 7.240 8.290 -0.064 0.064 0.504 751 I N 2.408 122.964 120.570 -0.024 0.000 2.308 751 I HA 0.060 nan 4.170 nan 0.000 0.293 751 I C -0.530 175.583 176.117 -0.007 0.000 1.078 751 I CA 0.858 62.149 61.300 -0.015 0.000 1.292 751 I CB -0.432 37.568 38.000 0.001 0.000 1.423 751 I HN 0.201 8.402 8.210 -0.015 0.000 0.493 752 K N 6.099 126.487 120.400 -0.020 0.000 2.756 752 K HA 0.087 nan 4.320 nan 0.000 0.286 752 K C -1.923 174.682 176.600 0.007 0.000 1.029 752 K CA -1.570 54.735 56.287 0.030 0.000 0.791 752 K CB 1.274 33.793 32.500 0.032 0.000 1.481 752 K HN -0.203 8.019 8.250 -0.046 0.000 0.360 753 Y N -3.790 116.523 120.300 0.021 0.000 2.709 753 Y HA -0.209 nan 4.550 nan 0.000 0.348 753 Y C -0.559 175.344 175.900 0.005 0.000 1.267 753 Y CA -0.780 57.331 58.100 0.018 0.000 1.486 753 Y CB -0.199 38.286 38.460 0.042 0.000 1.356 753 Y HN -0.141 8.431 8.280 0.488 0.000 0.639 754 D N 0.758 121.129 120.400 -0.049 0.000 2.349 754 D HA -0.112 nan 4.640 nan 0.000 0.266 754 D C -0.149 176.038 176.300 -0.189 0.000 1.293 754 D CA 0.480 54.408 54.000 -0.121 0.000 0.926 754 D CB 0.145 40.926 40.800 -0.031 0.000 1.090 754 D HN -0.291 8.441 8.370 0.105 -0.299 0.502 755 Q N 5.407 125.009 119.800 -0.330 0.000 2.250 755 Q HA -0.090 nan 4.340 nan 0.000 0.200 755 Q C 0.396 176.323 176.000 -0.123 0.000 0.941 755 Q CA 0.885 56.535 55.803 -0.255 0.000 0.872 755 Q CB 0.944 29.503 28.738 -0.298 0.000 0.965 755 Q HN 0.261 8.705 8.270 -0.321 -0.367 0.480 756 D N -3.110 117.227 120.400 -0.105 0.000 2.689 756 D HA -0.357 nan 4.640 nan 0.000 0.237 756 D C -0.897 175.420 176.300 0.028 0.000 1.148 756 D CA 1.110 55.077 54.000 -0.056 0.000 0.656 756 D CB -1.922 38.801 40.800 -0.129 0.000 1.050 756 D HN -0.117 8.186 8.370 -0.113 0.000 0.426 757 L N -2.514 118.726 121.223 0.028 0.000 2.476 757 L HA -0.057 nan 4.340 nan 0.000 0.264 757 L C 0.084 177.043 176.870 0.147 0.000 1.224 757 L CA 0.297 55.184 54.840 0.078 0.000 0.821 757 L CB 0.153 42.215 42.059 0.006 0.000 1.101 757 L HN -0.465 7.750 8.230 -0.024 0.000 0.488 758 R N -1.182 119.391 120.500 0.123 0.000 2.643 758 R HA -0.128 nan 4.340 nan 0.000 0.270 758 R C -0.376 175.872 176.300 -0.086 0.000 1.061 758 R CA -0.230 55.816 56.100 -0.089 0.000 1.107 758 R CB 0.527 30.704 30.300 -0.206 0.000 0.999 758 R HN 0.206 8.547 8.270 0.118 0.000 0.460 759 F N 4.671 124.465 119.950 -0.261 0.000 2.607 759 F HA -0.435 nan 4.527 nan 0.000 0.374 759 F C -0.343 175.384 175.800 -0.121 0.000 1.104 759 F CA 2.083 60.013 58.000 -0.116 0.000 1.296 759 F CB 0.214 39.231 39.000 0.029 0.000 1.085 759 F HN -0.438 7.751 8.300 -0.185 0.000 0.584 760 G N 5.655 113.932 108.800 -0.872 0.000 2.349 760 G HA2 -0.319 nan 3.960 nan 0.000 0.213 760 G HA3 -0.319 nan 3.960 nan 0.000 0.213 760 G C -1.195 173.487 174.900 -0.364 0.000 1.044 760 G CA -0.593 44.100 45.100 -0.678 0.000 0.633 760 G HN 0.388 8.113 8.290 -0.942 0.000 0.506 761 A N 2.492 125.163 122.820 -0.249 0.000 2.386 761 A HA 0.083 nan 4.320 nan 0.000 0.246 761 A C -0.148 177.352 177.584 -0.141 0.000 1.089 761 A CA 0.375 52.320 52.037 -0.154 0.000 0.790 761 A CB 0.638 19.581 19.000 -0.095 0.000 1.042 761 A HN -0.550 7.372 8.150 -0.241 0.083 0.497 762 G N 1.272 110.011 108.800 -0.102 0.000 2.554 762 G HA2 -0.298 nan 3.960 nan 0.000 0.253 762 G HA3 -0.298 nan 3.960 nan 0.000 0.253 762 G C -0.880 173.967 174.900 -0.089 0.000 1.172 762 G CA 0.280 45.327 45.100 -0.089 0.000 0.950 762 G HN -0.014 8.223 8.290 -0.088 0.000 0.557 763 D N 3.783 124.134 120.400 -0.081 0.000 2.422 763 D HA 0.205 nan 4.640 nan 0.000 0.227 763 D C 0.588 176.836 176.300 -0.086 0.000 1.190 763 D CA -1.416 52.548 54.000 -0.060 0.000 0.905 763 D CB -0.317 40.470 40.800 -0.022 0.000 1.034 763 D HN -0.104 8.217 8.370 -0.081 0.000 0.507 764 L N 5.959 127.117 121.223 -0.108 0.000 2.056 764 L HA -0.197 nan 4.340 nan 0.000 0.207 764 L C 1.151 177.951 176.870 -0.117 0.000 1.078 764 L CA 2.466 57.217 54.840 -0.149 0.000 0.749 764 L CB 0.145 42.110 42.059 -0.157 0.000 0.901 764 L HN -0.196 7.976 8.230 -0.096 0.000 0.433 765 R N -1.932 118.520 120.500 -0.080 0.000 2.096 765 R HA -0.357 nan 4.340 nan 0.000 0.235 765 R C 2.041 178.396 176.300 0.091 0.000 1.127 765 R CA 2.922 58.984 56.100 -0.063 0.000 0.968 765 R CB -0.749 29.558 30.300 0.013 0.000 0.861 765 R HN 0.118 8.347 8.270 -0.068 0.000 0.440 766 A N -1.331 121.581 122.820 0.154 0.000 1.933 766 A HA -0.184 nan 4.320 nan 0.000 0.218 766 A C 1.948 179.655 177.584 0.205 0.000 1.175 766 A CA 2.734 54.915 52.037 0.241 0.000 0.628 766 A CB -0.902 18.204 19.000 0.177 0.000 0.814 766 A HN -0.409 8.075 8.150 0.090 -0.280 0.444 767 A N -0.966 121.899 122.820 0.075 0.000 1.902 767 A HA -0.287 nan 4.320 nan 0.000 0.217 767 A C 1.462 179.078 177.584 0.053 0.000 1.181 767 A CA 2.907 54.968 52.037 0.039 0.000 0.623 767 A CB -0.807 17.984 19.000 -0.348 0.000 0.818 767 A HN -0.474 7.678 8.150 0.003 0.000 0.443 768 F N -0.623 119.199 119.950 -0.212 0.000 2.102 768 F HA -0.379 nan 4.527 nan 0.000 0.298 768 F C 1.010 176.629 175.800 -0.301 0.000 1.105 768 F CA 3.715 61.506 58.000 -0.348 0.000 1.239 768 F CB 0.209 38.854 39.000 -0.591 0.000 0.991 768 F HN -0.518 7.798 8.300 0.026 0.000 0.474 769 W N -3.176 118.138 121.300 0.024 0.000 2.467 769 W HA -0.329 nan 4.660 nan 0.000 0.275 769 W C 2.043 178.521 176.519 -0.068 0.000 1.239 769 W CA 2.489 59.788 57.345 -0.077 0.000 1.266 769 W CB 0.047 29.544 29.460 0.060 0.000 1.112 769 W HN -0.179 8.018 8.180 0.030 0.000 0.576 770 L N 0.194 121.538 121.223 0.200 0.000 2.044 770 L HA -0.304 nan 4.340 nan 0.000 0.205 770 L C 1.424 178.333 176.870 0.066 0.000 1.075 770 L CA 3.572 58.521 54.840 0.182 0.000 0.747 770 L CB -0.457 41.800 42.059 0.331 0.000 0.903 770 L HN -0.037 8.216 8.230 0.215 0.106 0.435 771 V N -0.622 119.277 119.914 -0.024 0.000 2.392 771 V HA -0.577 nan 4.120 nan 0.000 0.249 771 V C 1.896 177.892 176.094 -0.163 0.000 1.059 771 V CA 4.596 66.796 62.300 -0.167 0.000 1.051 771 V CB -1.252 30.356 31.823 -0.358 0.000 0.658 771 V HN 0.116 8.310 8.190 0.007 0.000 0.455 772 D N -0.952 119.295 120.400 -0.255 0.000 2.117 772 D HA -0.291 nan 4.640 nan 0.000 0.197 772 D C 1.894 178.184 176.300 -0.016 0.000 0.987 772 D CA 3.556 57.445 54.000 -0.185 0.000 0.829 772 D CB 0.161 40.803 40.800 -0.262 0.000 0.961 772 D HN -0.308 7.846 8.370 -0.359 0.000 0.460 773 L N -0.425 120.814 121.223 0.028 0.000 2.027 773 L HA -0.298 nan 4.340 nan 0.000 0.206 773 L C 1.913 178.809 176.870 0.043 0.000 1.074 773 L CA 3.128 57.996 54.840 0.047 0.000 0.745 773 L CB -0.045 42.038 42.059 0.040 0.000 0.898 773 L HN -0.526 7.642 8.230 0.030 0.080 0.433 774 L N -2.260 118.989 121.223 0.045 0.000 2.083 774 L HA -0.497 nan 4.340 nan 0.000 0.209 774 L C 2.325 179.277 176.870 0.136 0.000 1.083 774 L CA 3.435 58.330 54.840 0.091 0.000 0.752 774 L CB -0.481 41.654 42.059 0.127 0.000 0.899 774 L HN 0.155 8.405 8.230 0.034 0.000 0.433 775 E N -1.671 118.587 120.200 0.096 0.000 2.112 775 E HA -0.163 nan 4.350 nan 0.000 0.190 775 E C 3.243 179.880 176.600 0.063 0.000 0.979 775 E CA 2.448 58.900 56.400 0.086 0.000 0.814 775 E CB -0.310 29.424 29.700 0.057 0.000 0.762 775 E HN 0.016 8.397 8.360 0.059 0.015 0.460 776 S N 0.369 116.100 115.700 0.052 0.000 2.461 776 S HA -0.065 nan 4.470 nan 0.000 0.228 776 S C 1.491 176.124 174.600 0.055 0.000 1.005 776 S CA 2.452 60.682 58.200 0.049 0.000 0.942 776 S CB 0.077 63.308 63.200 0.051 0.000 0.776 776 S HN 0.060 8.398 8.310 0.046 0.000 0.514 777 A N -0.037 122.823 122.820 0.067 0.000 2.235 777 A HA 0.090 nan 4.320 nan 0.000 0.208 777 A C 0.209 177.842 177.584 0.083 0.000 1.172 777 A CA -0.132 51.950 52.037 0.074 0.000 0.786 777 A CB -0.268 18.782 19.000 0.083 0.000 0.804 777 A HN 0.019 8.211 8.150 0.071 0.000 0.479 778 G N -2.024 106.824 108.800 0.080 0.000 2.249 778 G HA2 -0.370 nan 3.960 nan 0.000 0.273 778 G HA3 -0.370 nan 3.960 nan 0.000 0.273 778 G C -0.334 174.614 174.900 0.080 0.000 1.036 778 G CA 0.004 45.140 45.100 0.061 0.000 0.824 778 G HN -0.549 7.597 8.290 0.077 0.190 0.504 779 Y N -0.696 119.605 120.300 0.001 0.000 2.717 779 Y HA -0.248 nan 4.550 nan 0.000 0.330 779 Y C -1.137 174.738 175.900 -0.042 0.000 1.217 779 Y CA 0.316 58.410 58.100 -0.010 0.000 1.506 779 Y CB 0.881 39.340 38.460 -0.002 0.000 1.268 779 Y HN -0.655 7.772 8.280 0.245 0.000 0.561 780 E N 6.495 126.340 120.200 -0.592 0.000 2.562 780 E HA -0.002 nan 4.350 nan 0.000 0.214 780 E C -0.527 175.655 176.600 -0.696 0.000 0.979 780 E CA -0.683 55.408 56.400 -0.514 0.000 1.002 780 E CB 0.888 30.420 29.700 -0.280 0.000 1.048 780 E HN 0.505 8.540 8.360 -0.543 0.000 0.488 781 G N 0.455 108.495 108.800 -1.267 0.000 2.588 781 G HA2 0.257 nan 3.960 nan 0.000 0.281 781 G HA3 0.257 nan 3.960 nan 0.000 0.281 781 G C -2.802 171.748 174.900 -0.584 0.000 1.236 781 G CA -1.584 43.044 45.100 -0.787 0.000 0.969 781 G HN -0.396 6.532 8.290 -2.270 0.000 0.504 782 P HA -0.018 nan 4.420 nan 0.000 0.269 782 P C -1.214 175.940 177.300 -0.244 0.000 1.209 782 P CA 0.180 63.127 63.100 -0.255 0.000 0.776 782 P CB 0.349 31.955 31.700 -0.156 0.000 0.876 783 R N 2.632 122.943 120.500 -0.315 0.000 2.565 783 R HA 0.273 nan 4.340 nan 0.000 0.286 783 R C -0.670 175.241 176.300 -0.649 0.000 1.256 783 R CA -1.478 54.349 56.100 -0.455 0.000 1.238 783 R CB -0.575 29.379 30.300 -0.577 0.000 1.153 783 R HN 0.278 8.347 8.270 -0.334 0.000 0.553 784 H N 4.028 122.708 119.070 -0.650 0.000 2.502 784 H HA 0.395 nan 4.556 nan 0.000 0.327 784 H C -1.833 173.086 175.328 -0.682 0.000 1.099 784 H CA -1.234 54.487 56.048 -0.545 0.000 1.323 784 H CB 2.621 32.288 29.762 -0.158 0.000 1.450 784 H HN -0.491 7.570 8.280 -0.366 0.000 0.502 785 F N 5.743 125.215 119.950 -0.797 0.000 2.385 785 F HA 0.200 nan 4.527 nan 0.000 0.360 785 F C -1.734 173.765 175.800 -0.502 0.000 1.122 785 F CA -1.576 56.063 58.000 -0.602 0.000 1.090 785 F CB 0.759 39.318 39.000 -0.736 0.000 1.150 785 F HN 0.690 8.427 8.300 -0.938 0.000 0.472 786 D N 4.822 125.172 120.400 -0.082 0.000 2.477 786 D HA 0.147 nan 4.640 nan 0.000 0.239 786 D C -1.714 174.685 176.300 0.164 0.000 1.102 786 D CA -1.927 52.084 54.000 0.018 0.000 0.901 786 D CB 0.826 41.714 40.800 0.147 0.000 1.026 786 D HN -0.335 8.016 8.370 -0.032 0.000 0.515 787 F N 0.237 120.151 119.950 -0.059 0.000 2.675 787 F HA 0.399 nan 4.527 nan 0.000 0.324 787 F C -2.524 173.230 175.800 -0.076 0.000 1.106 787 F CA -2.115 55.853 58.000 -0.053 0.000 0.970 787 F CB 2.459 41.451 39.000 -0.014 0.000 1.385 787 F HN -0.816 7.628 8.300 0.239 0.000 0.489 788 K N 0.985 121.051 120.400 -0.556 0.000 2.545 788 K HA 0.382 nan 4.320 nan 0.000 0.252 788 K C -2.733 173.694 176.600 -0.288 0.000 0.948 788 K CA -2.709 53.213 56.287 -0.609 0.000 0.827 788 K CB 2.484 34.476 32.500 -0.846 0.000 1.128 788 K HN 0.472 8.505 8.250 -0.194 0.100 0.429 789 P HA 0.104 nan 4.420 nan 0.000 0.267 789 P C -2.069 175.374 177.300 0.238 0.000 1.209 789 P CA -1.104 62.041 63.100 0.075 0.000 0.763 789 P CB -0.507 31.198 31.700 0.008 0.000 0.816 790 P HA -0.060 nan 4.420 nan 0.000 0.266 790 P C 0.353 177.775 177.300 0.204 0.000 1.186 790 P CA 0.309 63.560 63.100 0.250 0.000 0.767 790 P CB 0.312 32.103 31.700 0.151 0.000 0.820 791 R N 1.135 121.746 120.500 0.185 0.000 2.339 791 R HA -0.134 nan 4.340 nan 0.000 0.199 791 R C 0.042 176.324 176.300 -0.029 0.000 1.018 791 R CA 2.258 58.334 56.100 -0.039 0.000 1.036 791 R CB -0.890 29.328 30.300 -0.136 0.000 0.899 791 R HN 0.406 8.847 8.270 0.284 0.000 0.473 792 T N -6.583 107.984 114.554 0.023 0.000 3.007 792 T HA -0.130 nan 4.350 nan 0.000 0.270 792 T C 0.366 175.064 174.700 -0.004 0.000 1.107 792 T CA 0.603 62.709 62.100 0.010 0.000 1.118 792 T CB -0.608 68.277 68.868 0.028 0.000 0.889 792 T HN -0.384 7.830 8.240 0.064 0.065 0.506 793 E N 2.176 122.373 120.200 -0.006 0.000 2.242 793 E HA 0.268 nan 4.350 nan 0.000 0.275 793 E C -0.360 176.212 176.600 -0.046 0.000 1.002 793 E CA -1.266 55.124 56.400 -0.016 0.000 0.841 793 E CB 1.313 31.011 29.700 -0.004 0.000 1.109 793 E HN -0.426 7.868 8.360 0.003 0.067 0.394 794 D N 1.201 121.578 120.400 -0.038 0.000 2.507 794 D HA 0.020 nan 4.640 nan 0.000 0.280 794 D C 1.163 177.416 176.300 -0.077 0.000 1.219 794 D CA -0.665 53.305 54.000 -0.051 0.000 1.085 794 D CB 0.606 41.392 40.800 -0.024 0.000 1.134 794 D HN 0.040 8.397 8.370 -0.022 0.000 0.583 795 I N -1.919 118.609 120.570 -0.070 0.000 2.614 795 I HA -0.256 nan 4.170 nan 0.000 0.258 795 I C 0.245 176.319 176.117 -0.072 0.000 1.189 795 I CA 2.030 63.257 61.300 -0.122 0.000 1.462 795 I CB 0.311 38.296 38.000 -0.026 0.000 1.092 795 I HN 0.077 8.263 8.210 -0.041 0.000 0.442 796 D N -0.458 119.962 120.400 0.034 0.000 2.183 796 D HA -0.198 nan 4.640 nan 0.000 0.203 796 D C 2.535 178.872 176.300 0.061 0.000 0.969 796 D CA 3.505 57.567 54.000 0.103 0.000 0.842 796 D CB -0.503 40.348 40.800 0.086 0.000 0.957 796 D HN -0.517 7.984 8.370 0.026 -0.116 0.484 797 G N 0.038 108.841 108.800 0.004 0.000 2.421 797 G HA2 -0.254 nan 3.960 nan 0.000 0.217 797 G HA3 -0.254 nan 3.960 nan 0.000 0.217 797 G C 1.288 176.173 174.900 -0.025 0.000 1.143 797 G CA 1.790 46.893 45.100 0.005 0.000 0.784 797 G HN -0.423 8.086 8.290 -0.009 -0.225 0.541 798 V N 2.411 122.240 119.914 -0.143 0.000 2.255 798 V HA -0.427 nan 4.120 nan 0.000 0.247 798 V C 1.789 177.735 176.094 -0.247 0.000 1.051 798 V CA 4.112 66.243 62.300 -0.282 0.000 1.018 798 V CB -0.671 30.790 31.823 -0.604 0.000 0.641 798 V HN -0.206 7.808 8.190 -0.162 0.079 0.445 799 W N -2.673 118.638 121.300 0.017 0.000 2.467 799 W HA -0.320 nan 4.660 nan 0.000 0.275 799 W C 1.826 178.334 176.519 -0.019 0.000 1.239 799 W CA 2.198 59.532 57.345 -0.018 0.000 1.266 799 W CB -0.462 28.980 29.460 -0.030 0.000 1.112 799 W HN -0.524 7.496 8.180 -0.267 0.000 0.576 800 A N -0.772 122.147 122.820 0.165 0.000 1.933 800 A HA -0.359 nan 4.320 nan 0.000 0.218 800 A C 2.138 179.753 177.584 0.052 0.000 1.175 800 A CA 3.003 55.094 52.037 0.091 0.000 0.628 800 A CB -1.093 17.945 19.000 0.063 0.000 0.814 800 A HN -0.162 8.006 8.150 0.145 0.068 0.444 801 S N -1.212 114.530 115.700 0.069 0.000 2.368 801 S HA -0.277 nan 4.470 nan 0.000 0.224 801 S C 1.959 176.525 174.600 -0.056 0.000 1.029 801 S CA 3.230 61.470 58.200 0.067 0.000 0.988 801 S CB -0.215 63.121 63.200 0.228 0.000 0.838 801 S HN 0.023 8.379 8.310 0.078 0.000 0.462 802 A N 0.092 122.945 122.820 0.055 0.000 1.929 802 A HA -0.165 nan 4.320 nan 0.000 0.216 802 A C 1.592 179.107 177.584 -0.115 0.000 1.176 802 A CA 2.804 54.806 52.037 -0.058 0.000 0.628 802 A CB -0.704 18.293 19.000 -0.005 0.000 0.816 802 A HN -0.399 7.836 8.150 0.142 0.000 0.444 803 A N -2.460 120.339 122.820 -0.035 0.000 1.969 803 A HA -0.218 nan 4.320 nan 0.000 0.218 803 A C 2.113 179.633 177.584 -0.107 0.000 1.169 803 A CA 2.803 54.817 52.037 -0.038 0.000 0.635 803 A CB -0.552 18.457 19.000 0.014 0.000 0.810 803 A HN 0.154 8.325 8.150 0.035 0.000 0.445 804 G N -2.494 106.227 108.800 -0.131 0.000 2.432 804 G HA2 -0.370 nan 3.960 nan 0.000 0.219 804 G HA3 -0.370 nan 3.960 nan 0.000 0.219 804 G C 0.778 175.516 174.900 -0.271 0.000 1.135 804 G CA 1.870 46.874 45.100 -0.159 0.000 0.767 804 G HN -0.131 8.017 8.290 -0.099 0.083 0.550 805 C N 2.863 121.871 119.300 -0.486 0.000 2.413 805 C HA -0.352 nan 4.460 nan 0.000 0.276 805 C C 2.198 176.753 174.990 -0.725 0.000 1.236 805 C CA 4.273 62.793 59.018 -0.830 0.000 1.735 805 C CB -1.356 25.324 27.740 -1.767 0.000 2.031 805 C HN -0.333 7.514 8.230 -0.486 0.092 0.474 806 M N -1.687 117.508 119.600 -0.676 0.000 2.156 806 M HA -0.398 nan 4.480 nan 0.000 0.264 806 M C 1.928 178.101 176.300 -0.211 0.000 1.067 806 M CA 3.883 58.772 55.300 -0.685 0.000 1.131 806 M CB -0.269 31.991 32.600 -0.566 0.000 1.368 806 M HN -0.708 7.253 8.290 -0.547 0.000 0.416 807 R N -0.465 119.972 120.500 -0.105 0.000 2.081 807 R HA -0.423 nan 4.340 nan 0.000 0.235 807 R C 1.932 178.206 176.300 -0.044 0.000 1.131 807 R CA 3.971 60.061 56.100 -0.016 0.000 0.960 807 R CB -0.214 30.071 30.300 -0.025 0.000 0.856 807 R HN -0.059 8.121 8.270 -0.150 0.000 0.436 808 N N -1.142 117.533 118.700 -0.042 0.000 2.270 808 N HA -0.291 nan 4.740 nan 0.000 0.181 808 N C 2.055 177.642 175.510 0.128 0.000 1.016 808 N CA 3.027 56.051 53.050 -0.042 0.000 0.870 808 N CB 0.036 38.447 38.487 -0.126 0.000 0.979 808 N HN -0.297 8.037 8.380 -0.077 0.000 0.431 809 Y N 1.969 122.420 120.300 0.252 0.000 2.200 809 Y HA -0.377 nan 4.550 nan 0.000 0.290 809 Y C 1.213 177.265 175.900 0.253 0.000 1.137 809 Y CA 4.038 62.383 58.100 0.408 0.000 1.163 809 Y CB 0.235 38.952 38.460 0.428 0.000 0.988 809 Y HN -0.587 7.914 8.280 0.369 0.000 0.518 810 L N -1.745 119.723 121.223 0.407 0.000 2.093 810 L HA -0.424 nan 4.340 nan 0.000 0.208 810 L C 2.250 179.149 176.870 0.048 0.000 1.085 810 L CA 3.216 58.250 54.840 0.324 0.000 0.755 810 L CB -0.215 42.080 42.059 0.393 0.000 0.904 810 L HN -0.394 8.064 8.230 0.379 0.000 0.435 811 I N -0.799 119.615 120.570 -0.261 0.000 2.252 811 I HA -0.549 nan 4.170 nan 0.000 0.245 811 I C 1.845 177.878 176.117 -0.139 0.000 1.102 811 I CA 4.355 65.374 61.300 -0.469 0.000 1.385 811 I CB -0.219 37.447 38.000 -0.556 0.000 1.064 811 I HN 0.016 8.094 8.210 -0.221 0.000 0.414 812 L N -1.539 119.627 121.223 -0.095 0.000 2.093 812 L HA -0.449 nan 4.340 nan 0.000 0.208 812 L C 1.881 178.703 176.870 -0.081 0.000 1.085 812 L CA 3.245 58.054 54.840 -0.053 0.000 0.755 812 L CB -0.729 41.278 42.059 -0.088 0.000 0.904 812 L HN -0.197 7.974 8.230 -0.098 0.000 0.435 813 K N -0.567 119.776 120.400 -0.096 0.000 2.097 813 K HA -0.414 nan 4.320 nan 0.000 0.206 813 K C 1.982 178.602 176.600 0.032 0.000 1.049 813 K CA 3.582 59.835 56.287 -0.056 0.000 0.933 813 K CB -0.363 32.176 32.500 0.065 0.000 0.717 813 K HN 0.209 8.412 8.250 -0.078 0.000 0.442 814 E N -0.685 119.569 120.200 0.090 0.000 2.072 814 E HA -0.298 nan 4.350 nan 0.000 0.191 814 E C 2.522 179.200 176.600 0.130 0.000 0.985 814 E CA 3.117 59.599 56.400 0.137 0.000 0.801 814 E CB -0.149 29.688 29.700 0.228 0.000 0.750 814 E HN -0.549 7.774 8.360 0.087 0.089 0.452 815 R N -1.807 118.773 120.500 0.133 0.000 2.092 815 R HA -0.225 nan 4.340 nan 0.000 0.231 815 R C 2.450 178.903 176.300 0.255 0.000 1.119 815 R CA 1.921 58.145 56.100 0.207 0.000 0.970 815 R CB -0.734 29.694 30.300 0.214 0.000 0.864 815 R HN -0.134 8.123 8.270 0.097 0.072 0.440 816 A N -1.324 121.565 122.820 0.115 0.000 1.930 816 A HA -0.116 nan 4.320 nan 0.000 0.217 816 A C 1.837 179.468 177.584 0.079 0.000 1.175 816 A CA 2.853 54.862 52.037 -0.046 0.000 0.627 816 A CB -0.876 17.877 19.000 -0.413 0.000 0.815 816 A HN 0.169 8.337 8.150 0.030 0.000 0.443 817 A N -2.136 120.713 122.820 0.048 0.000 1.930 817 A HA -0.230 nan 4.320 nan 0.000 0.217 817 A C 1.855 179.462 177.584 0.039 0.000 1.175 817 A CA 2.684 54.748 52.037 0.045 0.000 0.627 817 A CB -0.645 18.384 19.000 0.048 0.000 0.815 817 A HN -0.363 7.808 8.150 0.036 0.000 0.443 818 A N -1.396 121.459 122.820 0.059 0.000 1.930 818 A HA -0.238 nan 4.320 nan 0.000 0.217 818 A C 1.580 179.040 177.584 -0.206 0.000 1.175 818 A CA 2.694 54.744 52.037 0.021 0.000 0.627 818 A CB -0.670 18.419 19.000 0.149 0.000 0.815 818 A HN -0.202 8.006 8.150 0.096 0.000 0.443 819 F N -0.464 119.218 119.950 -0.447 0.000 2.075 819 F HA -0.357 nan 4.527 nan 0.000 0.297 819 F C 2.272 177.942 175.800 -0.216 0.000 1.113 819 F CA 3.093 60.741 58.000 -0.586 0.000 1.218 819 F CB 0.235 39.145 39.000 -0.151 0.000 0.984 819 F HN -0.440 7.799 8.300 0.049 0.090 0.472 820 R N -1.695 118.668 120.500 -0.229 0.000 2.189 820 R HA -0.239 nan 4.340 nan 0.000 0.223 820 R C 1.421 177.608 176.300 -0.188 0.000 1.092 820 R CA 1.835 57.772 56.100 -0.272 0.000 0.989 820 R CB -0.930 29.333 30.300 -0.061 0.000 0.876 820 R HN -0.035 8.261 8.270 0.044 0.000 0.457 821 A N -2.548 120.198 122.820 -0.124 0.000 2.169 821 A HA 0.004 nan 4.320 nan 0.000 0.212 821 A C -0.427 177.120 177.584 -0.061 0.000 1.153 821 A CA -0.265 51.731 52.037 -0.068 0.000 0.756 821 A CB 0.302 19.289 19.000 -0.022 0.000 0.813 821 A HN -0.540 7.427 8.150 -0.110 0.117 0.471 822 D N 0.218 120.561 120.400 -0.096 0.000 2.371 822 D HA 0.184 nan 4.640 nan 0.000 0.256 822 D C -1.363 174.919 176.300 -0.031 0.000 1.193 822 D CA -2.340 51.651 54.000 -0.015 0.000 0.881 822 D CB 0.725 41.568 40.800 0.071 0.000 1.143 822 D HN -0.719 7.385 8.370 -0.188 0.154 0.473 823 P HA -0.240 nan 4.420 nan 0.000 0.218 823 P C 1.181 178.483 177.300 0.004 0.000 1.148 823 P CA 1.996 65.094 63.100 -0.003 0.000 0.822 823 P CB 0.366 32.072 31.700 0.010 0.000 0.784 824 E N -2.305 117.911 120.200 0.026 0.000 2.150 824 E HA -0.241 nan 4.350 nan 0.000 0.193 824 E C 2.390 179.009 176.600 0.031 0.000 0.985 824 E CA 3.001 59.425 56.400 0.039 0.000 0.814 824 E CB 0.116 29.856 29.700 0.067 0.000 0.752 824 E HN -0.261 8.346 8.360 0.040 -0.223 0.466 825 V N 0.414 120.322 119.914 -0.009 0.000 2.488 825 V HA -0.324 nan 4.120 nan 0.000 0.246 825 V C 2.082 178.116 176.094 -0.101 0.000 1.046 825 V CA 3.611 65.858 62.300 -0.089 0.000 1.053 825 V CB -0.366 31.235 31.823 -0.371 0.000 0.679 825 V HN -0.387 7.668 8.190 -0.011 0.129 0.458 826 Q N -1.195 118.549 119.800 -0.093 0.000 2.124 826 Q HA -0.406 nan 4.340 nan 0.000 0.202 826 Q C 2.209 178.198 176.000 -0.018 0.000 0.977 826 Q CA 3.581 59.346 55.803 -0.063 0.000 0.850 826 Q CB -0.294 28.413 28.738 -0.051 0.000 0.901 826 Q HN 0.047 8.188 8.270 -0.088 0.076 0.429 827 E N -0.077 120.120 120.200 -0.004 0.000 2.072 827 E HA -0.322 nan 4.350 nan 0.000 0.191 827 E C 2.015 178.632 176.600 0.028 0.000 0.985 827 E CA 2.720 59.129 56.400 0.014 0.000 0.801 827 E CB -0.001 29.710 29.700 0.017 0.000 0.750 827 E HN -0.273 8.075 8.360 -0.008 0.008 0.452 828 A N -0.517 122.327 122.820 0.039 0.000 1.972 828 A HA -0.223 nan 4.320 nan 0.000 0.219 828 A C 2.336 179.969 177.584 0.083 0.000 1.169 828 A CA 2.925 55.005 52.037 0.070 0.000 0.635 828 A CB -0.716 18.346 19.000 0.103 0.000 0.810 828 A HN -0.298 7.800 8.150 0.031 0.071 0.446 829 L N -2.816 118.442 121.223 0.059 0.000 2.093 829 L HA -0.424 nan 4.340 nan 0.000 0.208 829 L C 2.275 179.184 176.870 0.064 0.000 1.085 829 L CA 2.939 57.822 54.840 0.071 0.000 0.755 829 L CB -0.462 41.616 42.059 0.032 0.000 0.904 829 L HN -0.187 7.952 8.230 0.027 0.108 0.435 830 R N -1.548 118.976 120.500 0.041 0.000 2.092 830 R HA -0.323 nan 4.340 nan 0.000 0.231 830 R C 2.811 179.132 176.300 0.035 0.000 1.119 830 R CA 3.408 59.528 56.100 0.034 0.000 0.970 830 R CB -0.379 29.934 30.300 0.022 0.000 0.864 830 R HN -0.517 7.771 8.270 0.030 0.000 0.440 831 A N 0.077 122.920 122.820 0.038 0.000 1.972 831 A HA -0.158 nan 4.320 nan 0.000 0.219 831 A C 1.428 179.025 177.584 0.022 0.000 1.169 831 A CA 2.978 55.031 52.037 0.027 0.000 0.635 831 A CB -0.717 18.301 19.000 0.031 0.000 0.810 831 A HN 0.086 8.186 8.150 0.041 0.075 0.446 832 S N -3.334 112.404 115.700 0.064 0.000 2.605 832 S HA 0.045 nan 4.470 nan 0.000 0.217 832 S C -0.472 174.192 174.600 0.107 0.000 0.958 832 S CA 0.253 58.504 58.200 0.085 0.000 0.919 832 S CB 0.090 63.461 63.200 0.286 0.000 0.780 832 S HN -0.480 7.761 8.310 0.086 0.121 0.507 833 R N -2.509 118.032 120.500 0.070 0.000 3.651 833 R HA -0.386 nan 4.340 nan 0.000 0.292 833 R C 0.558 176.903 176.300 0.076 0.000 1.161 833 R CA 0.889 57.025 56.100 0.059 0.000 0.787 833 R CB -2.821 27.504 30.300 0.042 0.000 1.249 833 R HN -0.326 7.761 8.270 0.056 0.217 0.476 834 L N -2.004 119.271 121.223 0.088 0.000 2.265 834 L HA -0.378 nan 4.340 nan 0.000 0.215 834 L C 0.738 177.634 176.870 0.043 0.000 1.117 834 L CA 3.769 58.650 54.840 0.069 0.000 0.782 834 L CB -0.385 41.715 42.059 0.068 0.000 0.914 834 L HN 0.143 8.402 8.230 0.098 0.030 0.441 835 D N -1.955 118.467 120.400 0.037 0.000 2.144 835 D HA -0.306 nan 4.640 nan 0.000 0.200 835 D C 1.641 177.957 176.300 0.026 0.000 0.978 835 D CA 2.763 56.780 54.000 0.027 0.000 0.833 835 D CB -1.176 39.637 40.800 0.023 0.000 0.961 835 D HN 0.131 8.515 8.370 0.041 0.011 0.470 836 E N -0.018 120.199 120.200 0.029 0.000 2.274 836 E HA -0.200 nan 4.350 nan 0.000 0.194 836 E C 2.248 178.862 176.600 0.024 0.000 0.996 836 E CA 1.727 58.142 56.400 0.026 0.000 0.840 836 E CB -0.407 29.309 29.700 0.028 0.000 0.772 836 E HN -0.167 8.128 8.360 0.034 0.086 0.491 837 L N -0.351 120.888 121.223 0.027 0.000 2.191 837 L HA -0.217 nan 4.340 nan 0.000 0.212 837 L C 0.730 177.608 176.870 0.012 0.000 1.103 837 L CA 2.299 57.150 54.840 0.018 0.000 0.769 837 L CB -0.049 42.019 42.059 0.015 0.000 0.908 837 L HN -0.410 7.730 8.230 0.035 0.111 0.438 838 A N -2.520 120.310 122.820 0.017 0.000 2.119 838 A HA -0.097 nan 4.320 nan 0.000 0.216 838 A C -0.150 177.445 177.584 0.018 0.000 1.152 838 A CA 0.629 52.677 52.037 0.018 0.000 0.708 838 A CB 0.219 19.231 19.000 0.020 0.000 0.805 838 A HN -0.488 7.545 8.150 0.020 0.129 0.460 839 Q N 0.063 119.873 119.800 0.016 0.000 2.313 839 Q HA 0.113 nan 4.340 nan 0.000 0.266 839 Q C -2.423 173.585 176.000 0.012 0.000 0.989 839 Q CA -2.078 53.733 55.803 0.014 0.000 0.890 839 Q CB -0.228 28.517 28.738 0.013 0.000 1.200 839 Q HN -0.651 7.487 8.270 0.016 0.142 0.396 840 P HA -0.045 nan 4.420 nan 0.000 0.264 840 P C -0.024 177.278 177.300 0.003 0.000 1.183 840 P CA 0.035 63.141 63.100 0.010 0.000 0.763 840 P CB 0.675 32.382 31.700 0.010 0.000 0.807 841 T N 3.474 118.027 114.554 -0.002 0.000 2.746 841 T HA -0.153 nan 4.350 nan 0.000 0.267 841 T C 0.522 175.213 174.700 -0.015 0.000 1.039 841 T CA 1.493 63.586 62.100 -0.012 0.000 1.142 841 T CB 0.061 68.918 68.868 -0.017 0.000 0.866 841 T HN 0.202 8.443 8.240 0.001 0.000 0.444 842 A N 0.037 122.850 122.820 -0.011 0.000 3.409 842 A HA 0.420 nan 4.320 nan 0.000 0.282 842 A C -0.855 176.726 177.584 -0.006 0.000 1.064 842 A CA -0.158 51.871 52.037 -0.012 0.000 0.889 842 A CB 0.221 19.210 19.000 -0.018 0.000 1.251 842 A HN -0.301 7.845 8.150 -0.006 0.000 0.538 843 A N 1.296 124.115 122.820 -0.002 0.000 2.119 843 A HA -0.181 nan 4.320 nan 0.000 0.217 843 A C -0.088 177.495 177.584 -0.001 0.000 1.153 843 A CA 2.107 54.144 52.037 0.000 0.000 0.692 843 A CB -0.568 18.434 19.000 0.003 0.000 0.799 843 A HN 0.600 8.749 8.150 -0.001 0.000 0.458 844 D N -4.556 115.842 120.400 -0.003 0.000 2.309 844 D HA -0.136 nan 4.640 nan 0.000 0.212 844 D C 0.719 177.016 176.300 -0.005 0.000 0.968 844 D CA -0.119 53.879 54.000 -0.003 0.000 0.882 844 D CB -0.387 40.411 40.800 -0.002 0.000 0.918 844 D HN -0.023 8.320 8.370 -0.003 0.025 0.503 845 G N -1.178 107.617 108.800 -0.007 0.000 2.612 845 G HA2 -0.341 nan 3.960 nan 0.000 0.686 845 G HA3 -0.341 nan 3.960 nan 0.000 0.686 845 G C -0.233 174.658 174.900 -0.014 0.000 1.274 845 G CA -0.810 44.285 45.100 -0.009 0.000 0.849 845 G HN -0.872 7.252 8.290 -0.008 0.161 0.595 846 V N 1.873 121.778 119.914 -0.016 0.000 2.343 846 V HA -0.295 nan 4.120 nan 0.000 0.247 846 V C 1.512 177.592 176.094 -0.024 0.000 1.051 846 V CA 3.076 65.362 62.300 -0.023 0.000 1.036 846 V CB -0.120 31.689 31.823 -0.024 0.000 0.654 846 V HN 0.405 8.586 8.190 -0.014 0.000 0.451 847 Q N -1.835 117.954 119.800 -0.018 0.000 2.084 847 Q HA -0.241 nan 4.340 nan 0.000 0.202 847 Q C 2.468 178.460 176.000 -0.013 0.000 0.978 847 Q CA 3.189 58.982 55.803 -0.016 0.000 0.844 847 Q CB -0.908 27.823 28.738 -0.012 0.000 0.898 847 Q HN 0.540 8.801 8.270 -0.015 0.000 0.426 848 E N -0.935 119.258 120.200 -0.010 0.000 2.150 848 E HA -0.282 nan 4.350 nan 0.000 0.193 848 E C 2.510 179.105 176.600 -0.009 0.000 0.985 848 E CA 2.129 58.525 56.400 -0.007 0.000 0.814 848 E CB -0.566 29.131 29.700 -0.004 0.000 0.752 848 E HN -0.040 8.314 8.360 -0.010 0.000 0.466 849 L N -0.092 121.121 121.223 -0.017 0.000 2.056 849 L HA -0.213 nan 4.340 nan 0.000 0.207 849 L C 2.491 179.344 176.870 -0.028 0.000 1.078 849 L CA 2.835 57.661 54.840 -0.023 0.000 0.749 849 L CB -0.026 42.013 42.059 -0.034 0.000 0.901 849 L HN -0.363 7.778 8.230 -0.018 0.078 0.433 850 L N -2.841 118.361 121.223 -0.034 0.000 2.201 850 L HA -0.298 nan 4.340 nan 0.000 0.212 850 L C 0.803 177.662 176.870 -0.019 0.000 1.105 850 L CA 2.388 57.202 54.840 -0.043 0.000 0.775 850 L CB -0.223 41.809 42.059 -0.046 0.000 0.913 850 L HN 0.091 8.302 8.230 -0.032 0.000 0.440 851 A N -4.925 117.892 122.820 -0.006 0.000 2.238 851 A HA 0.112 nan 4.320 nan 0.000 0.210 851 A C -1.001 176.595 177.584 0.021 0.000 1.179 851 A CA -0.343 51.698 52.037 0.008 0.000 0.827 851 A CB 0.731 19.734 19.000 0.006 0.000 0.856 851 A HN -0.692 7.328 8.150 -0.009 0.125 0.488 852 D N -0.925 119.488 120.400 0.020 0.000 2.352 852 D HA -0.000 nan 4.640 nan 0.000 0.245 852 D C 0.760 177.096 176.300 0.060 0.000 1.224 852 D CA -0.764 53.255 54.000 0.032 0.000 0.879 852 D CB 0.338 41.150 40.800 0.020 0.000 1.057 852 D HN -0.720 7.473 8.370 0.009 0.183 0.491 853 R N 5.736 126.277 120.500 0.068 0.000 2.189 853 R HA -0.213 nan 4.340 nan 0.000 0.223 853 R C 1.580 177.947 176.300 0.111 0.000 1.092 853 R CA 2.545 58.703 56.100 0.096 0.000 0.989 853 R CB -0.068 30.276 30.300 0.074 0.000 0.876 853 R HN 0.166 8.468 8.270 0.053 0.000 0.457 854 T N -5.430 109.181 114.554 0.096 0.000 3.085 854 T HA 0.076 nan 4.350 nan 0.000 0.263 854 T C 0.515 175.297 174.700 0.137 0.000 1.127 854 T CA 1.867 64.042 62.100 0.126 0.000 1.103 854 T CB -0.642 68.288 68.868 0.104 0.000 0.921 854 T HN -0.293 8.192 8.240 0.074 -0.202 0.510 855 A N -0.644 122.223 122.820 0.078 0.000 2.169 855 A HA 0.021 nan 4.320 nan 0.000 0.212 855 A C -0.901 176.754 177.584 0.118 0.000 1.153 855 A CA 1.714 53.746 52.037 -0.008 0.000 0.756 855 A CB 0.562 19.555 19.000 -0.011 0.000 0.813 855 A HN -0.163 7.877 8.150 0.083 0.160 0.471 856 F N -2.389 117.572 119.950 0.018 0.000 1.796 856 F HA 0.001 nan 4.527 nan 0.000 0.233 856 F C 1.067 176.930 175.800 0.105 0.000 1.242 856 F CA 1.314 59.346 58.000 0.052 0.000 1.308 856 F CB 1.079 40.085 39.000 0.011 0.000 1.920 856 F HN -0.482 7.808 8.300 0.239 0.154 0.237 857 E N 0.432 120.733 120.200 0.168 0.000 2.110 857 E HA -0.285 nan 4.350 nan 0.000 0.193 857 E C 0.543 177.137 176.600 -0.011 0.000 0.988 857 E CA 2.634 59.041 56.400 0.012 0.000 0.804 857 E CB -0.419 29.354 29.700 0.122 0.000 0.745 857 E HN 0.275 8.860 8.360 0.375 0.000 0.458 858 D N -1.858 118.575 120.400 0.055 0.000 2.402 858 D HA 0.157 nan 4.640 nan 0.000 0.216 858 D C -1.401 174.952 176.300 0.087 0.000 1.128 858 D CA -0.440 53.588 54.000 0.046 0.000 0.833 858 D CB -0.062 40.768 40.800 0.050 0.000 0.971 858 D HN -0.121 8.205 8.370 0.100 0.104 0.503 859 F N 2.588 122.505 119.950 -0.055 0.000 2.543 859 F HA -0.191 nan 4.527 nan 0.000 0.375 859 F C -0.616 175.146 175.800 -0.062 0.000 1.075 859 F CA 0.739 58.712 58.000 -0.044 0.000 1.225 859 F CB 0.790 39.769 39.000 -0.035 0.000 1.099 859 F HN -0.854 7.380 8.300 0.191 0.180 0.561 860 D N 9.721 129.740 120.400 -0.635 0.000 2.411 860 D HA 0.029 nan 4.640 nan 0.000 0.225 860 D C 0.073 175.859 176.300 -0.857 0.000 1.156 860 D CA -1.189 52.484 54.000 -0.545 0.000 0.874 860 D CB 0.415 41.024 40.800 -0.319 0.000 1.034 860 D HN 0.121 8.163 8.370 -0.547 0.000 0.502 861 V N 5.517 125.055 119.914 -0.627 0.000 2.548 861 V HA -0.219 nan 4.120 nan 0.000 0.249 861 V C 0.612 176.549 176.094 -0.262 0.000 1.055 861 V CA 2.613 64.642 62.300 -0.452 0.000 1.065 861 V CB 0.410 32.155 31.823 -0.129 0.000 0.681 861 V HN 0.260 8.203 8.190 -0.412 0.000 0.462 862 D N -1.024 119.250 120.400 -0.211 0.000 2.234 862 D HA -0.116 nan 4.640 nan 0.000 0.205 862 D C 1.952 178.172 176.300 -0.134 0.000 0.962 862 D CA 3.184 57.104 54.000 -0.134 0.000 0.855 862 D CB -0.449 40.289 40.800 -0.103 0.000 0.951 862 D HN -0.306 8.018 8.370 -0.226 -0.090 0.500 863 A N -0.396 122.317 122.820 -0.178 0.000 1.898 863 A HA -0.160 nan 4.320 nan 0.000 0.216 863 A C 1.580 179.086 177.584 -0.130 0.000 1.181 863 A CA 2.754 54.705 52.037 -0.143 0.000 0.620 863 A CB -0.603 18.304 19.000 -0.154 0.000 0.819 863 A HN -0.573 7.676 8.150 -0.230 -0.236 0.442 864 A N -2.323 120.383 122.820 -0.189 0.000 1.902 864 A HA -0.265 nan 4.320 nan 0.000 0.217 864 A C 2.226 179.790 177.584 -0.033 0.000 1.181 864 A CA 2.610 54.598 52.037 -0.082 0.000 0.623 864 A CB -0.552 18.425 19.000 -0.039 0.000 0.818 864 A HN -0.308 7.649 8.150 -0.322 0.000 0.443 865 A N -1.376 121.413 122.820 -0.051 0.000 2.019 865 A HA -0.223 nan 4.320 nan 0.000 0.219 865 A C 1.313 178.876 177.584 -0.035 0.000 1.164 865 A CA 2.429 54.450 52.037 -0.026 0.000 0.644 865 A CB -0.519 18.463 19.000 -0.030 0.000 0.805 865 A HN 0.152 8.138 8.150 -0.096 0.106 0.449 866 A N -3.344 119.447 122.820 -0.049 0.000 2.169 866 A HA -0.075 nan 4.320 nan 0.000 0.212 866 A C 0.118 177.675 177.584 -0.046 0.000 1.153 866 A CA -0.051 51.959 52.037 -0.045 0.000 0.756 866 A CB 0.406 19.377 19.000 -0.048 0.000 0.813 866 A HN -0.484 7.497 8.150 -0.063 0.131 0.471 867 R N 0.320 120.792 120.500 -0.047 0.000 2.370 867 R HA -0.122 nan 4.340 nan 0.000 0.309 867 R C 0.676 176.930 176.300 -0.076 0.000 1.059 867 R CA -0.028 56.040 56.100 -0.052 0.000 0.981 867 R CB 0.100 30.374 30.300 -0.042 0.000 0.972 867 R HN -0.588 7.502 8.270 -0.043 0.154 0.437 868 G N 4.997 113.747 108.800 -0.083 0.000 2.442 868 G HA2 0.148 nan 3.960 nan 0.000 0.249 868 G HA3 0.148 nan 3.960 nan 0.000 0.249 868 G C 0.474 175.256 174.900 -0.197 0.000 1.263 868 G CA -1.056 43.974 45.100 -0.116 0.000 0.846 868 G HN 0.415 8.665 8.290 -0.066 0.000 0.555 869 M N 3.653 123.048 119.600 -0.342 0.000 2.558 869 M HA -0.034 nan 4.480 nan 0.000 0.255 869 M C 0.763 176.735 176.300 -0.548 0.000 1.113 869 M CA -0.923 53.974 55.300 -0.672 0.000 1.097 869 M CB -0.612 31.158 32.600 -1.383 0.000 1.426 869 M HN 0.458 8.565 8.290 -0.305 0.000 0.488 870 A N -3.138 119.530 122.820 -0.253 0.000 2.826 870 A HA -0.306 nan 4.320 nan 0.000 0.274 870 A C 0.505 178.143 177.584 0.090 0.000 1.443 870 A CA 1.604 53.603 52.037 -0.062 0.000 0.833 870 A CB -2.250 16.732 19.000 -0.029 0.000 1.023 870 A HN 0.196 8.174 8.150 -0.216 0.043 0.600 871 F N -1.492 118.481 119.950 0.038 0.000 2.293 871 F HA -0.137 nan 4.527 nan 0.000 0.297 871 F C 1.423 177.256 175.800 0.055 0.000 1.089 871 F CA 0.752 58.778 58.000 0.044 0.000 1.377 871 F CB -0.672 38.343 39.000 0.026 0.000 1.051 871 F HN -0.010 8.227 8.300 -0.055 0.030 0.511 872 E N -0.210 120.123 120.200 0.220 0.000 2.106 872 E HA -0.215 nan 4.350 nan 0.000 0.192 872 E C 2.460 179.139 176.600 0.132 0.000 0.984 872 E CA 3.152 59.641 56.400 0.148 0.000 0.806 872 E CB -0.890 28.870 29.700 0.101 0.000 0.750 872 E HN 0.342 8.811 8.360 0.183 0.000 0.458 873 R N -0.174 120.402 120.500 0.125 0.000 2.073 873 R HA -0.199 nan 4.340 nan 0.000 0.234 873 R C 2.150 178.546 176.300 0.160 0.000 1.134 873 R CA 2.442 58.612 56.100 0.117 0.000 0.952 873 R CB -0.928 29.429 30.300 0.094 0.000 0.850 873 R HN -0.078 8.263 8.270 0.118 0.000 0.433 874 L N -1.325 120.019 121.223 0.201 0.000 2.042 874 L HA -0.332 nan 4.340 nan 0.000 0.210 874 L C 1.593 178.643 176.870 0.299 0.000 1.076 874 L CA 3.242 58.241 54.840 0.264 0.000 0.749 874 L CB -0.335 41.895 42.059 0.285 0.000 0.893 874 L HN -0.640 7.710 8.230 0.200 0.000 0.432 875 D N -2.414 118.126 120.400 0.232 0.000 2.224 875 D HA -0.288 nan 4.640 nan 0.000 0.205 875 D C 2.170 178.564 176.300 0.156 0.000 0.965 875 D CA 3.247 57.373 54.000 0.211 0.000 0.852 875 D CB 0.119 41.010 40.800 0.151 0.000 0.947 875 D HN -0.249 8.248 8.370 0.211 0.000 0.494 876 Q N 0.209 120.088 119.800 0.132 0.000 2.187 876 Q HA -0.099 nan 4.340 nan 0.000 0.199 876 Q C 2.252 178.312 176.000 0.100 0.000 0.957 876 Q CA 2.196 58.049 55.803 0.083 0.000 0.857 876 Q CB -0.415 28.364 28.738 0.068 0.000 0.929 876 Q HN -0.465 7.780 8.270 0.142 0.111 0.453 877 L N -0.970 120.362 121.223 0.183 0.000 2.083 877 L HA -0.373 nan 4.340 nan 0.000 0.209 877 L C 1.832 178.917 176.870 0.360 0.000 1.083 877 L CA 3.032 58.037 54.840 0.274 0.000 0.752 877 L CB -0.682 41.602 42.059 0.374 0.000 0.899 877 L HN -0.062 8.287 8.230 0.198 0.000 0.433 878 A N -0.935 122.036 122.820 0.252 0.000 1.929 878 A HA -0.273 nan 4.320 nan 0.000 0.216 878 A C 1.807 179.198 177.584 -0.323 0.000 1.176 878 A CA 2.900 54.815 52.037 -0.204 0.000 0.628 878 A CB -0.737 18.137 19.000 -0.209 0.000 0.816 878 A HN -0.283 7.930 8.150 0.286 0.109 0.444 879 M N -1.000 118.502 119.600 -0.163 0.000 2.086 879 M HA -0.381 nan 4.480 nan 0.000 0.261 879 M C 1.535 177.729 176.300 -0.176 0.000 1.067 879 M CA 3.035 58.211 55.300 -0.208 0.000 1.116 879 M CB -0.161 32.379 32.600 -0.100 0.000 1.348 879 M HN -0.003 8.089 8.290 -0.036 0.177 0.407 880 D N -0.456 119.887 120.400 -0.095 0.000 2.133 880 D HA -0.376 nan 4.640 nan 0.000 0.195 880 D C 2.694 178.900 176.300 -0.156 0.000 0.997 880 D CA 3.707 57.637 54.000 -0.116 0.000 0.840 880 D CB -0.778 39.959 40.800 -0.105 0.000 0.947 880 D HN 0.178 8.522 8.370 -0.044 0.000 0.452 881 H N -0.533 118.505 119.070 -0.053 0.000 2.353 881 H HA -0.192 nan 4.556 nan 0.000 0.300 881 H C 3.030 178.267 175.328 -0.152 0.000 1.090 881 H CA 3.379 59.410 56.048 -0.028 0.000 1.327 881 H CB 0.316 30.149 29.762 0.119 0.000 1.383 881 H HN -0.385 7.918 8.280 0.038 0.000 0.508 882 L N 1.085 122.129 121.223 -0.297 0.000 2.046 882 L HA -0.233 nan 4.340 nan 0.000 0.208 882 L C 1.432 178.164 176.870 -0.230 0.000 1.077 882 L CA 2.964 57.534 54.840 -0.450 0.000 0.747 882 L CB 0.051 41.594 42.059 -0.861 0.000 0.896 882 L HN -0.183 7.801 8.230 -0.410 0.000 0.432 883 L N -6.117 114.990 121.223 -0.194 0.000 2.599 883 L HA -0.048 nan 4.340 nan 0.000 0.230 883 L C 0.804 177.626 176.870 -0.081 0.000 1.141 883 L CA -0.006 54.756 54.840 -0.130 0.000 0.877 883 L CB -0.587 41.400 42.059 -0.121 0.000 1.009 883 L HN -0.368 7.734 8.230 -0.214 0.000 0.447 884 G N -1.206 107.558 108.800 -0.060 0.000 2.198 884 G HA2 -0.353 nan 3.960 nan 0.000 0.260 884 G HA3 -0.353 nan 3.960 nan 0.000 0.260 884 G C -0.020 174.850 174.900 -0.050 0.000 1.025 884 G CA 0.606 45.690 45.100 -0.027 0.000 0.769 884 G HN -0.516 7.539 8.290 -0.066 0.196 0.507 885 A N -1.289 121.481 122.820 -0.083 0.000 2.251 885 A HA 0.014 nan 4.320 nan 0.000 0.209 885 A C -1.143 176.380 177.584 -0.103 0.000 1.187 885 A CA 0.011 52.002 52.037 -0.078 0.000 0.823 885 A CB 0.851 19.806 19.000 -0.075 0.000 0.846 885 A HN 0.146 8.205 8.150 -0.101 0.030 0.486 886 R N 0.000 120.406 120.500 -0.157 0.000 2.786 886 R HA 0.000 nan 4.340 nan 0.000 0.208 886 R CA 0.000 55.976 56.100 -0.206 0.000 0.921 886 R CB 0.000 30.123 30.300 -0.294 0.000 0.687 886 R HN 0.000 8.087 8.270 -0.157 0.089 0.535