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 3dbq_1_A DATA FIRST_RESID 515 DATA SEQUENCE NECISVKGRI YSILKQIGSG GSSKVFQVLN EKKQIYAIKY VNLEEADNQT DATA SEQUENCE LDSYRNEIAY LNKLQQHSDK IIRLYDYEIT DQYIYMVMEC GNIDLNSWLK DATA SEQUENCE KKKSIDPWER KSYWKNMLEA VHTIHQHGIV HSDLKPANFL IVDGMLKLID DATA SEQUENCE FGIANQMXXX XXXXXXXXXV GTVNYMPPEA IKDMSXXXXX XXXXXXISPK DATA SEQUENCE SDVWSLGCIL YYMTYGKTPF QQIINQISKL HAIIDPNHEI EFPDIPEKDL DATA SEQUENCE QDVLKCCLKR DPKQRISIPE LLAHPYVQIQ TH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 515 N HA 0.000 nan 4.740 nan 0.000 0.220 515 N C 0.000 175.487 175.510 -0.038 0.000 1.280 515 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 515 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 516 E N 0.996 121.169 120.200 -0.044 0.000 5.927 516 E HA -0.163 4.193 4.350 0.009 0.000 0.230 516 E C -1.221 175.339 176.600 -0.067 0.000 1.566 516 E CA 0.682 57.048 56.400 -0.056 0.000 1.286 516 E CB -1.240 28.433 29.700 -0.045 0.000 0.975 516 E HN 0.425 nan 8.360 nan 0.000 0.314 517 C N 6.855 126.105 119.300 -0.084 0.000 2.505 517 C HA 0.734 5.200 4.460 0.009 0.000 0.342 517 C C -0.235 174.688 174.990 -0.112 0.000 1.121 517 C CA -0.757 58.206 59.018 -0.092 0.000 1.306 517 C CB 0.182 27.870 27.740 -0.086 0.000 1.897 517 C HN 0.656 nan 8.230 nan 0.000 0.446 518 I N 4.687 125.187 120.570 -0.117 0.000 2.392 518 I HA 0.423 4.598 4.170 0.009 0.000 0.295 518 I C 0.374 176.446 176.117 -0.075 0.000 0.985 518 I CA 0.241 61.446 61.300 -0.157 0.000 1.221 518 I CB 1.994 39.827 38.000 -0.277 0.000 1.366 518 I HN 0.747 nan 8.210 nan 0.000 0.467 519 S N 5.221 120.891 115.700 -0.051 0.000 2.501 519 S HA 0.704 5.180 4.470 0.009 0.000 0.301 519 S C -0.897 173.772 174.600 0.116 0.000 1.096 519 S CA -0.479 57.725 58.200 0.008 0.000 1.063 519 S CB 1.307 64.507 63.200 0.001 0.000 1.042 519 S HN 0.315 nan 8.310 nan 0.000 0.494 520 V N 5.920 125.929 119.914 0.158 0.000 2.488 520 V HA 0.482 4.607 4.120 0.009 0.000 0.293 520 V C -0.109 176.064 176.094 0.131 0.000 1.027 520 V CA -0.964 61.465 62.300 0.215 0.000 0.862 520 V CB 1.342 33.322 31.823 0.261 0.000 1.008 520 V HN 1.094 nan 8.190 nan 0.000 0.428 521 K N 3.395 123.856 120.400 0.103 0.000 3.078 521 K HA -0.234 4.092 4.320 0.009 0.000 0.261 521 K C 0.887 177.495 176.600 0.014 0.000 0.947 521 K CA 0.805 57.115 56.287 0.038 0.000 0.702 521 K CB -1.121 31.375 32.500 -0.007 0.000 1.318 521 K HN 1.692 nan 8.250 nan 0.000 0.473 522 G N 0.177 108.985 108.800 0.013 0.000 2.303 522 G HA2 -0.291 3.675 3.960 0.009 0.000 0.260 522 G HA3 -0.291 3.675 3.960 0.009 0.000 0.260 522 G C -0.447 174.409 174.900 -0.073 0.000 1.106 522 G CA 0.208 45.293 45.100 -0.025 0.000 0.900 522 G HN 0.359 nan 8.290 nan 0.000 0.495 523 R N -0.965 119.469 120.500 -0.111 0.000 2.566 523 R HA 0.506 4.851 4.340 0.009 0.000 0.271 523 R C -0.271 175.754 176.300 -0.459 0.000 1.071 523 R CA -0.978 54.948 56.100 -0.289 0.000 0.915 523 R CB 1.682 31.790 30.300 -0.320 0.000 1.228 523 R HN 0.211 nan 8.270 nan 0.000 0.449 524 I N 2.475 122.726 120.570 -0.530 0.000 2.440 524 I HA 0.358 4.534 4.170 0.009 0.000 0.294 524 I C -0.892 174.800 176.117 -0.708 0.000 0.995 524 I CA -0.550 60.475 61.300 -0.457 0.000 1.306 524 I CB 0.737 38.584 38.000 -0.254 0.000 1.407 524 I HN 0.417 nan 8.210 nan 0.000 0.501 525 Y N 3.057 123.283 120.300 -0.123 0.000 2.386 525 Y HA 0.217 4.773 4.550 0.010 0.000 0.334 525 Y C 0.165 176.001 175.900 -0.107 0.000 1.002 525 Y CA -0.822 57.210 58.100 -0.115 0.000 1.068 525 Y CB 2.076 40.447 38.460 -0.149 0.000 1.203 525 Y HN 0.412 nan 8.280 nan 0.000 0.443 526 S N 5.236 120.974 115.700 0.064 0.000 2.400 526 S HA 0.339 4.815 4.470 0.009 0.000 0.295 526 S C -0.054 174.561 174.600 0.026 0.000 1.113 526 S CA -0.676 57.534 58.200 0.017 0.000 1.064 526 S CB -0.463 62.744 63.200 0.012 0.000 0.990 526 S HN 0.669 nan 8.310 nan 0.000 0.502 527 I N 5.206 125.765 120.570 -0.018 0.000 2.892 527 I HA 0.122 4.297 4.170 0.009 0.000 0.287 527 I C 0.056 176.194 176.117 0.036 0.000 1.205 527 I CA 0.134 61.429 61.300 -0.009 0.000 1.409 527 I CB 0.463 38.396 38.000 -0.112 0.000 1.367 527 I HN 0.822 nan 8.210 nan 0.000 0.597 528 L N 5.157 126.429 121.223 0.083 0.000 3.017 528 L HA 0.316 4.662 4.340 0.009 0.000 0.265 528 L C -0.403 176.527 176.870 0.101 0.000 1.128 528 L CA -0.206 54.681 54.840 0.078 0.000 0.984 528 L CB 0.032 42.132 42.059 0.068 0.000 1.464 528 L HN 0.708 nan 8.230 nan 0.000 0.556 529 K N -0.151 120.345 120.400 0.160 0.000 2.806 529 K HA 0.136 4.461 4.320 0.009 0.000 0.293 529 K C -1.355 175.330 176.600 0.141 0.000 1.135 529 K CA -0.642 55.733 56.287 0.148 0.000 0.960 529 K CB 0.997 33.543 32.500 0.077 0.000 1.374 529 K HN -0.116 nan 8.250 nan 0.000 0.400 530 Q N 2.362 122.197 119.800 0.058 0.000 2.474 530 Q HA 0.336 4.682 4.340 0.009 0.000 0.256 530 Q C -0.836 175.045 176.000 -0.197 0.000 1.048 530 Q CA -0.030 55.589 55.803 -0.307 0.000 0.922 530 Q CB 0.614 29.179 28.738 -0.288 0.000 1.288 530 Q HN 0.558 nan 8.270 nan 0.000 0.484 531 I N 2.120 122.528 120.570 -0.270 0.000 2.619 531 I HA 0.344 4.520 4.170 0.009 0.000 0.292 531 I C 0.844 176.888 176.117 -0.121 0.000 1.100 531 I CA -0.239 60.983 61.300 -0.131 0.000 1.043 531 I CB 1.817 39.769 38.000 -0.080 0.000 1.239 531 I HN 1.013 nan 8.210 nan 0.000 0.420 532 G N 3.980 112.741 108.800 -0.064 0.000 2.774 532 G HA2 -0.373 3.592 3.960 0.009 0.000 0.342 532 G HA3 -0.373 3.592 3.960 0.009 0.000 0.342 532 G C 0.573 175.441 174.900 -0.054 0.000 1.185 532 G CA 0.754 45.828 45.100 -0.044 0.000 0.956 532 G HN 0.757 nan 8.290 nan 0.000 0.561 533 S N 0.775 116.440 115.700 -0.059 0.000 2.658 533 S HA 0.446 4.921 4.470 0.009 0.000 0.249 533 S C 1.499 176.055 174.600 -0.073 0.000 1.363 533 S CA 1.415 59.586 58.200 -0.048 0.000 0.964 533 S CB 0.656 63.837 63.200 -0.032 0.000 0.973 533 S HN 2.223 nan 8.310 nan 0.000 0.588 534 G N -0.914 107.865 108.800 -0.035 0.000 3.858 534 G HA2 0.348 4.314 3.960 0.009 0.000 0.164 534 G HA3 0.348 4.314 3.960 0.009 0.000 0.164 534 G C 0.431 175.352 174.900 0.034 0.000 1.116 534 G CA 0.570 45.658 45.100 -0.019 0.000 0.830 534 G HN 0.997 nan 8.290 nan 0.000 0.666 535 G N 1.153 109.973 108.800 0.034 0.000 3.223 535 G HA2 0.358 4.324 3.960 0.009 0.000 0.198 535 G HA3 0.358 4.324 3.960 0.009 0.000 0.198 535 G C 1.537 176.473 174.900 0.060 0.000 1.980 535 G CA 1.299 46.430 45.100 0.051 0.000 0.828 535 G HN 0.222 nan 8.290 nan 0.000 0.680 536 S N -0.337 115.389 115.700 0.044 0.000 2.425 536 S HA -0.174 4.301 4.470 0.009 0.000 0.256 536 S C 1.519 176.130 174.600 0.017 0.000 1.101 536 S CA 1.921 60.142 58.200 0.036 0.000 1.188 536 S CB -0.547 62.676 63.200 0.039 0.000 1.085 536 S HN 0.599 nan 8.310 nan 0.000 0.439 537 S N -0.048 115.665 115.700 0.021 0.000 2.726 537 S HA 0.671 5.147 4.470 0.009 0.000 0.308 537 S C -1.447 173.192 174.600 0.065 0.000 1.115 537 S CA -0.850 57.344 58.200 -0.010 0.000 0.965 537 S CB 1.155 64.357 63.200 0.004 0.000 1.145 537 S HN 0.293 nan 8.310 nan 0.000 0.532 538 K N 1.236 121.717 120.400 0.135 0.000 2.565 538 K HA 0.527 4.853 4.320 0.009 0.000 0.251 538 K C -1.919 174.751 176.600 0.116 0.000 0.956 538 K CA -0.664 55.706 56.287 0.137 0.000 0.809 538 K CB 2.135 34.919 32.500 0.473 0.000 1.267 538 K HN 0.395 nan 8.250 nan 0.000 0.438 539 V N 3.846 123.613 119.914 -0.245 0.000 2.495 539 V HA 0.602 4.728 4.120 0.009 0.000 0.298 539 V C -1.007 174.830 176.094 -0.429 0.000 1.031 539 V CA -0.689 61.540 62.300 -0.117 0.000 0.871 539 V CB 0.815 32.601 31.823 -0.061 0.000 0.988 539 V HN 0.548 nan 8.190 nan 0.000 0.432 540 F N 1.519 121.492 119.950 0.040 0.000 2.588 540 F HA 0.562 5.095 4.527 0.010 0.000 0.314 540 F C 0.102 175.908 175.800 0.011 0.000 1.069 540 F CA -0.805 57.207 58.000 0.020 0.000 0.931 540 F CB 1.909 40.910 39.000 0.002 0.000 1.260 540 F HN 0.389 nan 8.300 nan 0.000 0.465 541 Q N 1.106 121.023 119.800 0.196 0.000 2.260 541 Q HA 0.738 5.083 4.340 0.009 0.000 0.242 541 Q C -1.464 174.610 176.000 0.124 0.000 0.932 541 Q CA -0.484 55.392 55.803 0.122 0.000 0.891 541 Q CB 1.970 30.758 28.738 0.085 0.000 1.222 541 Q HN 0.699 nan 8.270 nan 0.000 0.453 542 V N 3.302 123.276 119.914 0.100 0.000 3.232 542 V HA 0.571 4.697 4.120 0.009 0.000 0.303 542 V C -1.949 174.226 176.094 0.134 0.000 1.311 542 V CA -0.743 61.617 62.300 0.099 0.000 1.061 542 V CB 2.455 34.314 31.823 0.061 0.000 1.085 542 V HN 0.784 nan 8.190 nan 0.000 0.447 543 L N 4.422 125.734 121.223 0.148 0.000 2.408 543 L HA 0.653 4.998 4.340 0.009 0.000 0.268 543 L C -0.284 176.709 176.870 0.205 0.000 0.986 543 L CA -0.566 54.371 54.840 0.161 0.000 0.820 543 L CB 2.117 44.229 42.059 0.088 0.000 1.303 543 L HN 0.903 nan 8.230 nan 0.000 0.411 544 N N 1.072 119.912 118.700 0.235 0.000 2.992 544 N HA 0.201 4.947 4.740 0.009 0.000 0.338 544 N C 0.592 176.111 175.510 0.016 0.000 1.376 544 N CA -0.562 52.562 53.050 0.124 0.000 0.778 544 N CB 0.634 39.232 38.487 0.184 0.000 1.232 544 N HN 0.711 nan 8.380 nan 0.000 0.581 545 E N 0.522 120.683 120.200 -0.064 0.000 2.012 545 E HA -0.202 4.154 4.350 0.009 0.000 0.211 545 E C 0.340 176.936 176.600 -0.006 0.000 1.029 545 E CA 1.531 57.897 56.400 -0.056 0.000 0.867 545 E CB -0.200 29.451 29.700 -0.082 0.000 0.790 545 E HN 0.549 nan 8.360 nan 0.000 0.482 546 K N 1.128 121.538 120.400 0.016 0.000 3.120 546 K HA -0.096 4.229 4.320 0.009 0.000 0.275 546 K C 0.638 177.262 176.600 0.040 0.000 0.914 546 K CA 0.859 57.162 56.287 0.027 0.000 1.125 546 K CB -0.374 32.147 32.500 0.034 0.000 1.053 546 K HN 0.368 nan 8.250 nan 0.000 0.450 547 K N -1.512 118.913 120.400 0.041 0.000 3.553 547 K HA -0.386 3.939 4.320 0.009 0.000 0.280 547 K C -0.607 176.030 176.600 0.062 0.000 1.061 547 K CA 1.605 57.918 56.287 0.043 0.000 1.101 547 K CB -1.552 30.961 32.500 0.022 0.000 1.421 547 K HN 0.365 nan 8.250 nan 0.000 0.440 548 Q N 1.713 121.560 119.800 0.078 0.000 2.549 548 Q HA 0.040 4.386 4.340 0.009 0.000 0.347 548 Q C 0.350 176.391 176.000 0.070 0.000 1.081 548 Q CA 1.023 56.852 55.803 0.044 0.000 1.093 548 Q CB 0.281 29.114 28.738 0.159 0.000 1.067 548 Q HN 0.457 nan 8.270 nan 0.000 0.398 549 I N 2.781 123.284 120.570 -0.111 0.000 2.365 549 I HA 0.297 4.473 4.170 0.009 0.000 0.291 549 I C -1.113 174.850 176.117 -0.258 0.000 1.004 549 I CA -0.439 60.827 61.300 -0.056 0.000 1.311 549 I CB 0.402 38.375 38.000 -0.045 0.000 1.401 549 I HN 0.557 nan 8.210 nan 0.000 0.491 550 Y N 5.380 125.659 120.300 -0.035 0.000 2.944 550 Y HA 0.806 5.362 4.550 0.009 0.000 0.312 550 Y C -0.180 175.699 175.900 -0.035 0.000 1.417 550 Y CA -0.840 57.222 58.100 -0.063 0.000 1.105 550 Y CB 1.274 39.637 38.460 -0.162 0.000 1.364 550 Y HN 0.545 nan 8.280 nan 0.000 0.540 551 A N 0.887 123.814 122.820 0.178 0.000 2.398 551 A HA 0.761 5.087 4.320 0.009 0.000 0.301 551 A C -1.878 175.741 177.584 0.057 0.000 1.041 551 A CA -0.523 51.577 52.037 0.105 0.000 0.711 551 A CB 0.763 19.823 19.000 0.101 0.000 1.240 551 A HN 0.463 nan 8.150 nan 0.000 0.420 552 I N 2.342 122.945 120.570 0.054 0.000 2.382 552 I HA 0.333 4.509 4.170 0.009 0.000 0.285 552 I C 0.170 176.399 176.117 0.186 0.000 1.007 552 I CA -0.312 60.999 61.300 0.019 0.000 1.142 552 I CB 1.180 39.094 38.000 -0.143 0.000 1.289 552 I HN 0.779 nan 8.210 nan 0.000 0.453 553 K N 6.184 126.695 120.400 0.184 0.000 2.174 553 K HA 0.330 4.656 4.320 0.009 0.000 0.275 553 K C -1.595 175.224 176.600 0.364 0.000 1.015 553 K CA -0.365 56.063 56.287 0.235 0.000 0.933 553 K CB 1.337 33.917 32.500 0.133 0.000 1.025 553 K HN 0.463 nan 8.250 nan 0.000 0.463 554 Y N 3.097 123.564 120.300 0.279 0.000 2.373 554 Y HA 0.424 4.980 4.550 0.010 0.000 0.336 554 Y C -1.815 174.161 175.900 0.128 0.000 0.979 554 Y CA -0.833 57.454 58.100 0.313 0.000 1.080 554 Y CB 1.414 40.152 38.460 0.464 0.000 1.190 554 Y HN 0.221 nan 8.280 nan 0.000 0.446 555 V N 6.408 125.815 119.914 -0.845 0.000 2.444 555 V HA 0.289 4.415 4.120 0.009 0.000 0.294 555 V C -0.475 175.000 176.094 -1.032 0.000 1.022 555 V CA -1.034 60.736 62.300 -0.883 0.000 0.850 555 V CB 1.556 32.887 31.823 -0.820 0.000 0.992 555 V HN 0.853 nan 8.190 nan 0.000 0.426 556 N N 4.265 122.465 118.700 -0.835 0.000 2.439 556 N HA 0.267 5.012 4.740 0.009 0.000 0.243 556 N C 0.849 176.256 175.510 -0.172 0.000 1.088 556 N CA -0.500 52.359 53.050 -0.319 0.000 0.940 556 N CB 0.621 39.111 38.487 0.005 0.000 1.180 556 N HN 0.729 nan 8.380 nan 0.000 0.505 557 L N 2.385 123.524 121.223 -0.140 0.000 2.633 557 L HA -0.048 4.298 4.340 0.009 0.000 0.235 557 L C 0.983 177.830 176.870 -0.038 0.000 1.163 557 L CA 0.730 55.510 54.840 -0.101 0.000 0.859 557 L CB -0.235 41.757 42.059 -0.112 0.000 0.973 557 L HN 0.643 nan 8.230 nan 0.000 0.451 558 E N 0.661 120.856 120.200 -0.008 0.000 2.335 558 E HA -0.081 4.275 4.350 0.009 0.000 0.191 558 E C 0.502 177.109 176.600 0.011 0.000 1.150 558 E CA 0.164 56.570 56.400 0.010 0.000 1.001 558 E CB 0.121 29.841 29.700 0.034 0.000 1.127 558 E HN 0.605 nan 8.360 nan 0.000 0.462 559 E N -0.656 119.546 120.200 0.003 0.000 2.646 559 E HA 0.141 4.496 4.350 0.009 0.000 0.207 559 E C 0.159 176.768 176.600 0.014 0.000 0.922 559 E CA -0.153 56.253 56.400 0.011 0.000 1.482 559 E CB 0.495 30.204 29.700 0.015 0.000 1.509 559 E HN 0.093 nan 8.360 nan 0.000 0.831 560 A N 2.285 125.112 122.820 0.013 0.000 2.462 560 A HA 0.172 4.497 4.320 0.009 0.000 0.243 560 A C -0.043 177.555 177.584 0.024 0.000 1.076 560 A CA -0.074 51.983 52.037 0.034 0.000 0.773 560 A CB 0.229 19.259 19.000 0.051 0.000 1.010 560 A HN 0.018 nan 8.150 nan 0.000 0.493 561 D N 1.303 121.719 120.400 0.026 0.000 2.432 561 D HA 0.104 4.750 4.640 0.009 0.000 0.258 561 D C 0.590 176.899 176.300 0.014 0.000 1.146 561 D CA -0.723 53.285 54.000 0.013 0.000 1.015 561 D CB 0.479 41.283 40.800 0.007 0.000 1.107 561 D HN 0.519 nan 8.370 nan 0.000 0.529 562 N N 0.360 119.063 118.700 0.005 0.000 2.061 562 N HA -0.216 4.530 4.740 0.009 0.000 0.193 562 N C 1.828 177.339 175.510 0.003 0.000 1.030 562 N CA 1.641 54.692 53.050 0.003 0.000 0.856 562 N CB -0.217 38.268 38.487 -0.003 0.000 1.023 562 N HN 0.517 nan 8.380 nan 0.000 0.424 563 Q N 0.481 120.278 119.800 -0.006 0.000 2.061 563 Q HA -0.061 4.285 4.340 0.009 0.000 0.204 563 Q C 1.890 177.875 176.000 -0.026 0.000 0.984 563 Q CA 2.013 57.804 55.803 -0.019 0.000 0.846 563 Q CB -1.205 27.517 28.738 -0.026 0.000 0.902 563 Q HN 0.116 nan 8.270 nan 0.000 0.421 564 T N 1.362 115.911 114.554 -0.008 0.000 2.635 564 T HA -0.144 4.212 4.350 0.009 0.000 0.267 564 T C 1.711 176.463 174.700 0.088 0.000 1.040 564 T CA 1.439 63.541 62.100 0.003 0.000 1.156 564 T CB -0.515 68.401 68.868 0.079 0.000 0.863 564 T HN 0.275 nan 8.240 nan 0.000 0.430 565 L N 0.856 122.147 121.223 0.113 0.000 1.990 565 L HA -0.199 4.147 4.340 0.009 0.000 0.213 565 L C 2.482 179.406 176.870 0.090 0.000 1.072 565 L CA 1.753 56.669 54.840 0.127 0.000 0.755 565 L CB -0.446 41.643 42.059 0.049 0.000 0.889 565 L HN 0.273 nan 8.230 nan 0.000 0.432 566 D N -0.845 119.573 120.400 0.030 0.000 2.182 566 D HA -0.166 4.480 4.640 0.009 0.000 0.201 566 D C 2.295 178.587 176.300 -0.013 0.000 0.986 566 D CA 1.635 55.638 54.000 0.005 0.000 0.847 566 D CB 0.064 40.859 40.800 -0.008 0.000 0.942 566 D HN 0.483 nan 8.370 nan 0.000 0.467 567 S N -0.158 115.506 115.700 -0.059 0.000 2.383 567 S HA -0.192 4.284 4.470 0.009 0.000 0.227 567 S C 2.100 176.600 174.600 -0.166 0.000 1.026 567 S CA 0.696 58.807 58.200 -0.147 0.000 0.981 567 S CB -0.741 62.300 63.200 -0.266 0.000 0.818 567 S HN 0.236 nan 8.310 nan 0.000 0.472 568 Y N 2.019 122.287 120.300 -0.053 0.000 2.263 568 Y HA 0.194 4.750 4.550 0.010 0.000 0.292 568 Y C 2.846 178.693 175.900 -0.089 0.000 1.130 568 Y CA 0.809 58.865 58.100 -0.073 0.000 1.179 568 Y CB -0.339 38.076 38.460 -0.074 0.000 0.998 568 Y HN 0.172 nan 8.280 nan 0.000 0.532 569 R N -0.037 120.511 120.500 0.079 0.000 2.073 569 R HA -0.190 4.156 4.340 0.009 0.000 0.234 569 R C 2.169 178.448 176.300 -0.035 0.000 1.134 569 R CA 1.483 57.583 56.100 0.000 0.000 0.952 569 R CB -0.496 29.804 30.300 -0.001 0.000 0.850 569 R HN 0.360 nan 8.270 nan 0.000 0.433 570 N N 0.791 119.484 118.700 -0.012 0.000 2.142 570 N HA -0.202 4.544 4.740 0.009 0.000 0.186 570 N C 1.733 177.286 175.510 0.072 0.000 1.023 570 N CA 1.308 54.367 53.050 0.015 0.000 0.852 570 N CB 0.162 38.682 38.487 0.055 0.000 0.998 570 N HN 0.154 nan 8.380 nan 0.000 0.424 571 E N 1.071 121.286 120.200 0.025 0.000 2.031 571 E HA -0.089 4.267 4.350 0.009 0.000 0.193 571 E C 2.148 178.704 176.600 -0.073 0.000 0.994 571 E CA 1.197 57.596 56.400 -0.001 0.000 0.800 571 E CB -0.323 29.334 29.700 -0.071 0.000 0.752 571 E HN 0.391 nan 8.360 nan 0.000 0.447 572 I N 0.571 121.066 120.570 -0.126 0.000 2.163 572 I HA -0.332 3.844 4.170 0.009 0.000 0.243 572 I C 2.434 178.409 176.117 -0.236 0.000 1.085 572 I CA 1.164 62.306 61.300 -0.264 0.000 1.347 572 I CB -0.525 37.230 38.000 -0.407 0.000 1.044 572 I HN 0.251 nan 8.210 nan 0.000 0.408 573 A N 0.379 123.093 122.820 -0.178 0.000 1.849 573 A HA -0.290 4.036 4.320 0.009 0.000 0.217 573 A C 2.239 179.737 177.584 -0.143 0.000 1.202 573 A CA 1.854 53.782 52.037 -0.181 0.000 0.629 573 A CB -1.394 17.464 19.000 -0.236 0.000 0.834 573 A HN 0.423 nan 8.150 nan 0.000 0.447 574 Y N -1.112 119.171 120.300 -0.029 0.000 2.128 574 Y HA -0.216 4.340 4.550 0.010 0.000 0.284 574 Y C 2.370 178.323 175.900 0.088 0.000 1.154 574 Y CA 1.383 59.520 58.100 0.061 0.000 1.149 574 Y CB -0.255 38.331 38.460 0.209 0.000 0.976 574 Y HN 0.371 nan 8.280 nan 0.000 0.505 575 L N 0.582 121.821 121.223 0.027 0.000 2.079 575 L HA -0.246 4.100 4.340 0.009 0.000 0.210 575 L C 1.956 178.769 176.870 -0.095 0.000 1.081 575 L CA 1.742 56.424 54.840 -0.265 0.000 0.752 575 L CB -0.930 40.854 42.059 -0.457 0.000 0.896 575 L HN 0.213 nan 8.230 nan 0.000 0.433 576 N N -0.054 118.599 118.700 -0.079 0.000 2.171 576 N HA -0.228 4.518 4.740 0.009 0.000 0.184 576 N C 1.948 177.469 175.510 0.018 0.000 1.021 576 N CA 1.487 54.516 53.050 -0.035 0.000 0.854 576 N CB 0.005 38.471 38.487 -0.034 0.000 0.994 576 N HN 0.466 nan 8.380 nan 0.000 0.426 577 K N 0.701 121.114 120.400 0.021 0.000 2.057 577 K HA 0.022 4.348 4.320 0.009 0.000 0.206 577 K C 1.948 178.607 176.600 0.099 0.000 1.050 577 K CA 0.725 57.036 56.287 0.040 0.000 0.935 577 K CB -0.039 32.443 32.500 -0.031 0.000 0.715 577 K HN 0.140 nan 8.250 nan 0.000 0.439 578 L N 1.001 122.280 121.223 0.092 0.000 2.552 578 L HA -0.079 4.266 4.340 0.009 0.000 0.227 578 L C 2.275 179.268 176.870 0.204 0.000 1.146 578 L CA 0.503 55.411 54.840 0.114 0.000 0.858 578 L CB -0.369 41.769 42.059 0.131 0.000 0.969 578 L HN 0.340 nan 8.230 nan 0.000 0.451 579 Q N 0.642 120.523 119.800 0.135 0.000 2.045 579 Q HA -0.291 4.055 4.340 0.009 0.000 0.206 579 Q C 2.248 178.302 176.000 0.088 0.000 0.991 579 Q CA 2.291 58.140 55.803 0.077 0.000 0.851 579 Q CB -0.207 28.534 28.738 0.006 0.000 0.911 579 Q HN 0.688 nan 8.270 nan 0.000 0.418 580 Q N -0.364 119.491 119.800 0.092 0.000 2.234 580 Q HA -0.203 4.142 4.340 0.009 0.000 0.206 580 Q C 1.088 177.073 176.000 -0.025 0.000 0.980 580 Q CA 1.761 57.572 55.803 0.012 0.000 0.869 580 Q CB -0.366 28.341 28.738 -0.052 0.000 0.912 580 Q HN 0.540 nan 8.270 nan 0.000 0.436 581 H N -0.049 119.052 119.070 0.052 0.000 2.547 581 H HA 0.303 4.865 4.556 0.010 0.000 0.272 581 H C -0.169 175.194 175.328 0.059 0.000 0.989 581 H CA 0.800 56.891 56.048 0.071 0.000 1.214 581 H CB 0.690 30.526 29.762 0.123 0.000 1.389 581 H HN 0.196 nan 8.280 nan 0.000 0.577 582 S N -0.049 115.742 115.700 0.151 0.000 2.579 582 S HA 0.064 4.539 4.470 0.009 0.000 0.290 582 S C -0.818 173.825 174.600 0.072 0.000 1.123 582 S CA -0.776 57.485 58.200 0.102 0.000 0.894 582 S CB 0.807 64.071 63.200 0.106 0.000 1.095 582 S HN 0.374 nan 8.310 nan 0.000 0.450 583 D N 2.420 122.851 120.400 0.052 0.000 2.328 583 D HA 0.164 4.810 4.640 0.009 0.000 0.226 583 D C 0.728 177.050 176.300 0.036 0.000 1.066 583 D CA 0.007 54.029 54.000 0.037 0.000 0.861 583 D CB 0.190 41.010 40.800 0.033 0.000 0.912 583 D HN 0.232 nan 8.370 nan 0.000 0.521 584 K N 0.005 120.433 120.400 0.048 0.000 2.410 584 K HA 0.386 4.712 4.320 0.009 0.000 0.200 584 K C -0.269 176.373 176.600 0.070 0.000 1.023 584 K CA -0.123 56.193 56.287 0.049 0.000 1.149 584 K CB 0.164 32.689 32.500 0.042 0.000 0.859 584 K HN 0.206 nan 8.250 nan 0.000 0.514 585 I N 0.835 121.447 120.570 0.070 0.000 2.465 585 I HA 0.223 4.399 4.170 0.009 0.000 0.291 585 I C -0.293 175.835 176.117 0.018 0.000 1.014 585 I CA -1.459 59.892 61.300 0.086 0.000 1.093 585 I CB 1.610 39.712 38.000 0.169 0.000 1.267 585 I HN -0.115 nan 8.210 nan 0.000 0.431 586 I N 6.929 127.489 120.570 -0.018 0.000 2.996 586 I HA -0.111 4.065 4.170 0.009 0.000 0.311 586 I C 0.479 176.535 176.117 -0.102 0.000 1.219 586 I CA 0.712 61.980 61.300 -0.054 0.000 1.452 586 I CB 0.022 37.980 38.000 -0.071 0.000 1.319 586 I HN 0.471 nan 8.210 nan 0.000 0.564 587 R N 7.144 127.557 120.500 -0.146 0.000 2.357 587 R HA 0.420 4.766 4.340 0.009 0.000 0.296 587 R C -0.903 175.164 176.300 -0.390 0.000 1.052 587 R CA -0.990 54.915 56.100 -0.325 0.000 0.988 587 R CB 0.827 30.798 30.300 -0.548 0.000 1.025 587 R HN 0.518 nan 8.270 nan 0.000 0.469 588 L N 3.523 124.545 121.223 -0.336 0.000 2.337 588 L HA 0.244 4.590 4.340 0.009 0.000 0.269 588 L C -0.320 176.469 176.870 -0.135 0.000 1.018 588 L CA -0.300 54.446 54.840 -0.156 0.000 0.876 588 L CB 0.541 42.556 42.059 -0.073 0.000 1.236 588 L HN 0.541 nan 8.230 nan 0.000 0.436 589 Y N 1.486 121.844 120.300 0.097 0.000 2.373 589 Y HA 0.210 4.766 4.550 0.010 0.000 0.293 589 Y C 0.892 176.832 175.900 0.067 0.000 1.129 589 Y CA 0.336 58.487 58.100 0.085 0.000 1.226 589 Y CB 0.205 38.715 38.460 0.084 0.000 1.000 589 Y HN 0.590 nan 8.280 nan 0.000 0.549 590 D N -2.665 117.874 120.400 0.230 0.000 2.807 590 D HA 0.211 4.857 4.640 0.009 0.000 0.279 590 D C -1.748 174.686 176.300 0.224 0.000 1.247 590 D CA -0.688 53.400 54.000 0.147 0.000 0.749 590 D CB 1.120 41.953 40.800 0.054 0.000 1.264 590 D HN -0.069 nan 8.370 nan 0.000 0.421 591 Y N -1.132 119.212 120.300 0.073 0.000 2.677 591 Y HA 0.663 5.219 4.550 0.010 0.000 0.334 591 Y C -1.629 174.341 175.900 0.117 0.000 1.196 591 Y CA -0.934 57.224 58.100 0.097 0.000 1.059 591 Y CB 1.325 39.826 38.460 0.068 0.000 1.315 591 Y HN 0.200 nan 8.280 nan 0.000 0.455 592 E N 2.455 122.806 120.200 0.251 0.000 2.241 592 E HA 0.605 4.961 4.350 0.009 0.000 0.263 592 E C -1.763 174.959 176.600 0.202 0.000 0.882 592 E CA -0.753 55.746 56.400 0.166 0.000 0.769 592 E CB 1.532 31.393 29.700 0.269 0.000 1.185 592 E HN 0.698 nan 8.360 nan 0.000 0.415 593 I N 2.937 123.570 120.570 0.106 0.000 2.378 593 I HA 0.421 4.596 4.170 0.009 0.000 0.291 593 I C 0.176 176.187 176.117 -0.176 0.000 0.992 593 I CA -0.569 60.730 61.300 -0.001 0.000 1.154 593 I CB 2.001 40.051 38.000 0.082 0.000 1.315 593 I HN 0.386 nan 8.210 nan 0.000 0.448 594 T N 2.370 116.695 114.554 -0.383 0.000 2.804 594 T HA 0.192 4.548 4.350 0.009 0.000 0.290 594 T C 0.235 174.729 174.700 -0.344 0.000 1.099 594 T CA -0.305 61.509 62.100 -0.477 0.000 1.011 594 T CB 2.009 70.255 68.868 -1.037 0.000 1.291 594 T HN 0.562 nan 8.240 nan 0.000 0.523 595 D N 0.529 120.772 120.400 -0.261 0.000 2.269 595 D HA -0.044 4.601 4.640 0.009 0.000 0.208 595 D C 1.916 178.126 176.300 -0.149 0.000 0.963 595 D CA 0.892 54.797 54.000 -0.159 0.000 0.864 595 D CB 0.357 41.096 40.800 -0.102 0.000 0.936 595 D HN 0.349 nan 8.370 nan 0.000 0.505 596 Q N -0.738 118.940 119.800 -0.203 0.000 2.350 596 Q HA 0.082 4.427 4.340 0.009 0.000 0.225 596 Q C -0.117 175.890 176.000 0.012 0.000 0.878 596 Q CA 0.135 55.902 55.803 -0.060 0.000 0.935 596 Q CB 0.286 29.062 28.738 0.063 0.000 1.099 596 Q HN 0.433 nan 8.270 nan 0.000 0.527 597 Y N -1.780 118.458 120.300 -0.105 0.000 2.689 597 Y HA 0.745 5.300 4.550 0.009 0.000 0.333 597 Y C -1.400 174.375 175.900 -0.209 0.000 1.208 597 Y CA -1.856 56.144 58.100 -0.166 0.000 1.055 597 Y CB 0.931 39.332 38.460 -0.099 0.000 1.304 597 Y HN -0.162 nan 8.280 nan 0.000 0.455 598 I N 2.112 122.689 120.570 0.011 0.000 2.569 598 I HA 0.371 4.547 4.170 0.009 0.000 0.290 598 I C -1.630 174.607 176.117 0.200 0.000 1.088 598 I CA -0.765 60.556 61.300 0.034 0.000 1.047 598 I CB 2.412 40.341 38.000 -0.119 0.000 1.237 598 I HN 0.702 nan 8.210 nan 0.000 0.421 599 Y N 6.038 126.513 120.300 0.291 0.000 2.326 599 Y HA 0.562 5.117 4.550 0.009 0.000 0.331 599 Y C -0.314 175.701 175.900 0.191 0.000 0.962 599 Y CA -1.016 57.223 58.100 0.231 0.000 1.167 599 Y CB 2.221 40.803 38.460 0.204 0.000 1.148 599 Y HN 0.361 nan 8.280 nan 0.000 0.463 600 M N 4.644 124.430 119.600 0.310 0.000 2.181 600 M HA 0.364 4.850 4.480 0.009 0.000 0.323 600 M C -1.153 175.214 176.300 0.111 0.000 1.004 600 M CA -0.894 54.534 55.300 0.213 0.000 0.941 600 M CB 1.761 34.444 32.600 0.139 0.000 1.579 600 M HN 0.242 nan 8.290 nan 0.000 0.427 601 V N 5.531 125.495 119.914 0.084 0.000 2.368 601 V HA 0.432 4.558 4.120 0.009 0.000 0.266 601 V C 0.049 176.265 176.094 0.203 0.000 1.045 601 V CA 0.032 62.325 62.300 -0.011 0.000 0.899 601 V CB 0.520 32.231 31.823 -0.186 0.000 1.006 601 V HN 0.901 nan 8.190 nan 0.000 0.470 602 M N 2.457 122.196 119.600 0.231 0.000 2.755 602 M HA 0.535 5.021 4.480 0.009 0.000 0.298 602 M C -0.058 176.501 176.300 0.431 0.000 1.251 602 M CA -0.843 54.632 55.300 0.291 0.000 0.817 602 M CB 1.896 34.565 32.600 0.115 0.000 1.760 602 M HN 0.417 nan 8.290 nan 0.000 0.473 603 E N 0.550 120.968 120.200 0.363 0.000 2.415 603 E HA 0.051 4.406 4.350 0.009 0.000 0.262 603 E C -0.784 175.894 176.600 0.130 0.000 1.038 603 E CA -0.170 56.406 56.400 0.293 0.000 0.921 603 E CB 1.012 30.810 29.700 0.163 0.000 0.950 603 E HN 0.531 nan 8.360 nan 0.000 0.438 604 C N 2.664 121.993 119.300 0.048 0.000 2.605 604 C HA 0.464 4.929 4.460 0.009 0.000 0.404 604 C C 0.799 175.799 174.990 0.018 0.000 1.284 604 C CA -0.265 58.767 59.018 0.022 0.000 2.199 604 C CB -0.564 27.161 27.740 -0.025 0.000 2.647 604 C HN 0.735 nan 8.230 nan 0.000 0.604 605 G N 4.213 113.025 108.800 0.020 0.000 2.329 605 G HA2 0.195 4.160 3.960 0.009 0.000 0.309 605 G HA3 0.195 4.160 3.960 0.009 0.000 0.309 605 G C 0.472 175.382 174.900 0.015 0.000 1.110 605 G CA -0.206 44.901 45.100 0.013 0.000 0.923 605 G HN 1.031 nan 8.290 nan 0.000 0.430 606 N N 2.371 121.076 118.700 0.009 0.000 2.058 606 N HA -0.017 4.729 4.740 0.009 0.000 0.191 606 N C 0.667 176.201 175.510 0.040 0.000 1.037 606 N CA 0.760 53.822 53.050 0.021 0.000 0.848 606 N CB 0.090 38.583 38.487 0.010 0.000 1.021 606 N HN 0.494 nan 8.380 nan 0.000 0.422 607 I N 0.164 120.750 120.570 0.027 0.000 2.639 607 I HA -0.028 4.148 4.170 0.009 0.000 0.293 607 I C -2.028 174.103 176.117 0.024 0.000 1.762 607 I CA -0.900 60.434 61.300 0.058 0.000 0.993 607 I CB 1.541 39.621 38.000 0.135 0.000 1.518 607 I HN 0.157 nan 8.210 nan 0.000 0.517 608 D N 6.757 127.186 120.400 0.049 0.000 2.255 608 D HA 0.071 4.717 4.640 0.009 0.000 0.249 608 D C 0.995 177.337 176.300 0.070 0.000 1.078 608 D CA -0.584 53.437 54.000 0.034 0.000 0.896 608 D CB 2.216 43.040 40.800 0.040 0.000 1.194 608 D HN 0.619 nan 8.370 nan 0.000 0.429 609 L N 2.905 124.137 121.223 0.014 0.000 2.270 609 L HA -0.250 4.096 4.340 0.009 0.000 0.217 609 L C 1.682 178.676 176.870 0.207 0.000 1.107 609 L CA 1.828 56.688 54.840 0.034 0.000 0.772 609 L CB -0.892 41.142 42.059 -0.042 0.000 0.902 609 L HN 0.647 nan 8.230 nan 0.000 0.439 610 N N -1.827 116.977 118.700 0.173 0.000 2.173 610 N HA -0.159 4.587 4.740 0.009 0.000 0.184 610 N C 1.744 177.387 175.510 0.221 0.000 1.025 610 N CA 1.121 54.289 53.050 0.197 0.000 0.852 610 N CB 0.080 38.642 38.487 0.124 0.000 0.998 610 N HN 0.416 nan 8.380 nan 0.000 0.427 611 S N 0.315 116.129 115.700 0.190 0.000 2.348 611 S HA -0.163 4.313 4.470 0.009 0.000 0.221 611 S C 1.316 176.054 174.600 0.229 0.000 1.033 611 S CA 1.085 59.390 58.200 0.175 0.000 1.010 611 S CB -0.645 62.642 63.200 0.145 0.000 0.891 611 S HN 0.533 nan 8.310 nan 0.000 0.442 612 W N 2.399 123.739 121.300 0.066 0.000 2.305 612 W HA -0.188 4.477 4.660 0.009 0.000 0.308 612 W C 1.754 178.323 176.519 0.084 0.000 1.226 612 W CA 1.432 58.819 57.345 0.070 0.000 1.253 612 W CB -0.518 28.981 29.460 0.064 0.000 1.146 612 W HN 0.212 nan 8.180 nan 0.000 0.507 613 L N 0.697 122.141 121.223 0.368 0.000 1.961 613 L HA -0.252 4.093 4.340 0.009 0.000 0.209 613 L C 2.611 179.541 176.870 0.100 0.000 1.075 613 L CA 2.213 57.186 54.840 0.221 0.000 0.749 613 L CB -1.353 40.949 42.059 0.404 0.000 0.890 613 L HN -0.019 nan 8.230 nan 0.000 0.433 614 K N 0.518 121.037 120.400 0.199 0.000 2.520 614 K HA -0.203 4.122 4.320 0.009 0.000 0.197 614 K C 1.711 178.343 176.600 0.054 0.000 1.043 614 K CA 1.063 57.442 56.287 0.153 0.000 0.944 614 K CB -0.100 32.503 32.500 0.172 0.000 0.770 614 K HN 0.294 nan 8.250 nan 0.000 0.480 615 K N 2.318 122.722 120.400 0.007 0.000 2.004 615 K HA -0.100 4.226 4.320 0.009 0.000 0.217 615 K C 0.899 177.434 176.600 -0.109 0.000 1.026 615 K CA 0.827 57.084 56.287 -0.050 0.000 0.979 615 K CB -0.031 32.418 32.500 -0.085 0.000 0.818 615 K HN 0.237 nan 8.250 nan 0.000 0.447 616 K N 0.131 120.396 120.400 -0.225 0.000 2.706 616 K HA 0.054 4.379 4.320 0.009 0.000 0.290 616 K C -0.302 176.183 176.600 -0.191 0.000 1.063 616 K CA -0.087 56.063 56.287 -0.228 0.000 0.967 616 K CB 0.278 32.564 32.500 -0.356 0.000 1.157 616 K HN -0.046 nan 8.250 nan 0.000 0.476 617 K N -0.240 120.049 120.400 -0.185 0.000 2.938 617 K HA 0.124 4.450 4.320 0.009 0.000 0.222 617 K C -1.594 174.931 176.600 -0.126 0.000 1.423 617 K CA -0.017 56.181 56.287 -0.148 0.000 0.796 617 K CB 0.484 32.928 32.500 -0.094 0.000 1.293 617 K HN 0.678 nan 8.250 nan 0.000 0.501 618 S N 1.314 116.927 115.700 -0.146 0.000 2.930 618 S HA 0.166 4.642 4.470 0.009 0.000 0.138 618 S C -0.471 174.074 174.600 -0.093 0.000 0.769 618 S CA -0.713 57.429 58.200 -0.098 0.000 0.888 618 S CB -0.482 62.674 63.200 -0.074 0.000 1.618 618 S HN 0.400 nan 8.310 nan 0.000 0.551 619 I N 0.611 121.133 120.570 -0.080 0.000 2.441 619 I HA 0.479 4.655 4.170 0.009 0.000 0.287 619 I C 0.447 176.578 176.117 0.024 0.000 1.049 619 I CA -0.429 60.867 61.300 -0.007 0.000 1.381 619 I CB 0.613 38.667 38.000 0.090 0.000 1.409 619 I HN 0.378 nan 8.210 nan 0.000 0.523 620 D N 7.975 128.411 120.400 0.059 0.000 2.487 620 D HA 0.056 4.702 4.640 0.009 0.000 0.243 620 D C -1.667 174.665 176.300 0.054 0.000 1.154 620 D CA -1.255 52.792 54.000 0.078 0.000 0.876 620 D CB 1.626 42.515 40.800 0.148 0.000 1.161 620 D HN 0.391 nan 8.370 nan 0.000 0.478 621 P HA -0.161 nan 4.420 nan 0.000 0.218 621 P C 1.117 178.445 177.300 0.048 0.000 1.154 621 P CA 1.178 64.311 63.100 0.055 0.000 0.872 621 P CB -0.096 31.649 31.700 0.074 0.000 0.790 622 W N 0.835 122.063 121.300 -0.121 0.000 2.402 622 W HA -0.087 4.579 4.660 0.010 0.000 0.286 622 W C 2.002 178.375 176.519 -0.244 0.000 1.221 622 W CA 1.313 58.520 57.345 -0.229 0.000 1.257 622 W CB -0.546 28.704 29.460 -0.350 0.000 1.120 622 W HN -0.019 nan 8.180 nan 0.000 0.551 623 E N -0.205 119.746 120.200 -0.414 0.000 2.046 623 E HA -0.199 4.156 4.350 0.009 0.000 0.190 623 E C 2.368 178.567 176.600 -0.668 0.000 0.982 623 E CA 0.770 56.694 56.400 -0.794 0.000 0.800 623 E CB -0.283 29.096 29.700 -0.536 0.000 0.756 623 E HN 0.136 nan 8.360 nan 0.000 0.449 624 R N 1.141 121.472 120.500 -0.283 0.000 2.115 624 R HA -0.222 4.124 4.340 0.009 0.000 0.239 624 R C 2.390 178.674 176.300 -0.027 0.000 1.133 624 R CA 1.911 57.961 56.100 -0.083 0.000 0.935 624 R CB -0.233 30.064 30.300 -0.005 0.000 0.853 624 R HN 0.002 nan 8.270 nan 0.000 0.433 625 K N -0.318 120.025 120.400 -0.096 0.000 2.057 625 K HA -0.123 4.203 4.320 0.009 0.000 0.207 625 K C 2.170 178.674 176.600 -0.159 0.000 1.049 625 K CA 1.728 57.924 56.287 -0.151 0.000 0.931 625 K CB -0.195 32.059 32.500 -0.409 0.000 0.714 625 K HN 0.049 nan 8.250 nan 0.000 0.440 626 S N -0.423 115.032 115.700 -0.408 0.000 2.356 626 S HA -0.140 4.335 4.470 0.009 0.000 0.223 626 S C 1.874 176.393 174.600 -0.135 0.000 1.032 626 S CA 0.940 58.897 58.200 -0.405 0.000 1.005 626 S CB -0.351 62.355 63.200 -0.823 0.000 0.867 626 S HN 0.379 nan 8.310 nan 0.000 0.449 627 Y N 0.878 121.033 120.300 -0.242 0.000 2.181 627 Y HA -0.111 4.445 4.550 0.009 0.000 0.288 627 Y C 2.203 178.033 175.900 -0.115 0.000 1.146 627 Y CA 0.281 58.256 58.100 -0.208 0.000 1.164 627 Y CB -1.314 37.014 38.460 -0.220 0.000 0.982 627 Y HN 0.527 nan 8.280 nan 0.000 0.515 628 W N 1.583 122.863 121.300 -0.034 0.000 2.338 628 W HA -0.259 4.406 4.660 0.008 0.000 0.304 628 W C 1.756 178.233 176.519 -0.070 0.000 1.212 628 W CA 1.909 59.225 57.345 -0.049 0.000 1.264 628 W CB -0.073 29.430 29.460 0.072 0.000 1.142 628 W HN 0.097 nan 8.180 nan 0.000 0.512 629 K N -0.018 120.350 120.400 -0.053 0.000 2.057 629 K HA -0.202 4.124 4.320 0.009 0.000 0.207 629 K C 1.637 178.121 176.600 -0.194 0.000 1.049 629 K CA 1.593 57.778 56.287 -0.170 0.000 0.931 629 K CB -0.511 31.941 32.500 -0.081 0.000 0.714 629 K HN 0.132 nan 8.250 nan 0.000 0.440 630 N N 1.140 119.759 118.700 -0.136 0.000 2.043 630 N HA -0.158 4.588 4.740 0.009 0.000 0.193 630 N C 1.863 177.278 175.510 -0.158 0.000 1.037 630 N CA 1.513 54.494 53.050 -0.115 0.000 0.851 630 N CB -0.257 38.175 38.487 -0.091 0.000 1.027 630 N HN 0.198 nan 8.380 nan 0.000 0.422 631 M N 0.594 120.011 119.600 -0.305 0.000 2.080 631 M HA -0.129 4.356 4.480 0.009 0.000 0.260 631 M C 2.148 178.273 176.300 -0.291 0.000 1.068 631 M CA 1.344 56.425 55.300 -0.365 0.000 1.109 631 M CB -0.413 31.784 32.600 -0.671 0.000 1.342 631 M HN 0.077 nan 8.290 nan 0.000 0.405 632 L N -0.387 120.542 121.223 -0.489 0.000 2.042 632 L HA -0.247 4.098 4.340 0.009 0.000 0.210 632 L C 2.496 179.242 176.870 -0.207 0.000 1.076 632 L CA 1.577 56.155 54.840 -0.437 0.000 0.749 632 L CB -0.846 40.874 42.059 -0.565 0.000 0.893 632 L HN 0.415 nan 8.230 nan 0.000 0.432 633 E N 0.421 120.534 120.200 -0.145 0.000 2.038 633 E HA -0.266 4.089 4.350 0.009 0.000 0.195 633 E C 2.228 178.830 176.600 0.003 0.000 1.000 633 E CA 1.389 57.770 56.400 -0.031 0.000 0.803 633 E CB -0.047 29.640 29.700 -0.022 0.000 0.750 633 E HN 0.427 nan 8.360 nan 0.000 0.448 634 A N 0.602 123.423 122.820 0.001 0.000 1.851 634 A HA -0.191 4.135 4.320 0.009 0.000 0.216 634 A C 2.478 180.031 177.584 -0.051 0.000 1.195 634 A CA 1.914 53.967 52.037 0.027 0.000 0.622 634 A CB -0.997 18.072 19.000 0.115 0.000 0.831 634 A HN 0.255 nan 8.150 nan 0.000 0.444 635 V N -0.058 119.804 119.914 -0.087 0.000 2.343 635 V HA -0.308 3.817 4.120 0.009 0.000 0.247 635 V C 2.496 178.341 176.094 -0.415 0.000 1.051 635 V CA 2.267 64.420 62.300 -0.245 0.000 1.036 635 V CB -1.089 30.588 31.823 -0.244 0.000 0.654 635 V HN 0.819 nan 8.190 nan 0.000 0.451 636 H N 0.104 118.955 119.070 -0.364 0.000 2.352 636 H HA -0.185 4.377 4.556 0.009 0.000 0.299 636 H C 2.347 177.579 175.328 -0.160 0.000 1.097 636 H CA 1.967 57.851 56.048 -0.273 0.000 1.311 636 H CB 0.101 29.767 29.762 -0.161 0.000 1.377 636 H HN 0.432 nan 8.280 nan 0.000 0.504 637 T N 2.043 116.485 114.554 -0.187 0.000 2.684 637 T HA -0.158 4.197 4.350 0.009 0.000 0.267 637 T C 2.188 176.794 174.700 -0.156 0.000 1.036 637 T CA 1.864 63.861 62.100 -0.172 0.000 1.148 637 T CB -0.371 68.475 68.868 -0.037 0.000 0.863 637 T HN 0.599 nan 8.240 nan 0.000 0.436 638 I N -0.747 119.680 120.570 -0.239 0.000 2.394 638 I HA -0.140 4.035 4.170 0.009 0.000 0.251 638 I C 2.312 178.351 176.117 -0.130 0.000 1.136 638 I CA 1.600 62.702 61.300 -0.330 0.000 1.425 638 I CB -0.768 36.882 38.000 -0.583 0.000 1.079 638 I HN 0.348 nan 8.210 nan 0.000 0.425 639 H N 0.861 119.799 119.070 -0.220 0.000 2.353 639 H HA -0.149 4.413 4.556 0.009 0.000 0.300 639 H C 2.195 177.392 175.328 -0.218 0.000 1.090 639 H CA 1.414 57.357 56.048 -0.176 0.000 1.327 639 H CB -0.027 29.679 29.762 -0.094 0.000 1.383 639 H HN 0.494 nan 8.280 nan 0.000 0.508 640 Q N -0.028 119.657 119.800 -0.191 0.000 2.297 640 Q HA -0.141 4.205 4.340 0.009 0.000 0.208 640 Q C 0.848 176.582 176.000 -0.444 0.000 0.981 640 Q CA 0.985 56.576 55.803 -0.353 0.000 0.876 640 Q CB 0.210 28.637 28.738 -0.519 0.000 0.921 640 Q HN 0.639 nan 8.270 nan 0.000 0.446 641 H N -1.886 117.075 119.070 -0.182 0.000 2.505 641 H HA 0.213 4.775 4.556 0.010 0.000 0.289 641 H C 0.807 176.039 175.328 -0.160 0.000 1.052 641 H CA 0.611 56.570 56.048 -0.149 0.000 1.156 641 H CB 0.847 30.511 29.762 -0.162 0.000 1.507 641 H HN 0.383 nan 8.280 nan 0.000 0.548 642 G N 1.675 110.415 108.800 -0.100 0.000 2.160 642 G HA2 -0.267 3.698 3.960 0.009 0.000 0.251 642 G HA3 -0.267 3.698 3.960 0.009 0.000 0.251 642 G C 0.103 174.890 174.900 -0.188 0.000 1.008 642 G CA 0.063 45.092 45.100 -0.119 0.000 0.724 642 G HN 0.369 nan 8.290 nan 0.000 0.514 643 I N 0.319 120.745 120.570 -0.241 0.000 2.354 643 I HA 0.474 4.650 4.170 0.009 0.000 0.292 643 I C 0.138 176.153 176.117 -0.170 0.000 0.989 643 I CA -1.126 59.998 61.300 -0.293 0.000 1.188 643 I CB 2.015 39.716 38.000 -0.499 0.000 1.342 643 I HN -0.132 nan 8.210 nan 0.000 0.457 644 V N 5.804 125.624 119.914 -0.156 0.000 2.357 644 V HA 0.140 4.266 4.120 0.009 0.000 0.284 644 V C 1.033 177.114 176.094 -0.021 0.000 1.018 644 V CA -0.450 61.797 62.300 -0.087 0.000 0.841 644 V CB 1.197 32.940 31.823 -0.134 0.000 0.991 644 V HN 0.757 nan 8.190 nan 0.000 0.437 645 H N 4.374 123.442 119.070 -0.003 0.000 2.290 645 H HA -0.168 4.393 4.556 0.009 0.000 0.298 645 H C 2.025 177.350 175.328 -0.004 0.000 1.087 645 H CA 2.302 58.344 56.048 -0.009 0.000 1.291 645 H CB 0.337 30.101 29.762 0.004 0.000 1.369 645 H HN 1.029 nan 8.280 nan 0.000 0.492 646 S N -0.744 115.082 115.700 0.210 0.000 2.981 646 S HA -0.266 4.210 4.470 0.009 0.000 0.274 646 S C 0.477 175.183 174.600 0.176 0.000 1.297 646 S CA 1.912 60.192 58.200 0.133 0.000 1.266 646 S CB -1.911 61.307 63.200 0.030 0.000 1.542 646 S HN 0.636 nan 8.310 nan 0.000 0.674 647 D N 0.193 120.811 120.400 0.362 0.000 2.712 647 D HA 0.403 5.048 4.640 0.009 0.000 0.300 647 D C 0.058 176.442 176.300 0.140 0.000 1.521 647 D CA -0.418 53.734 54.000 0.253 0.000 0.790 647 D CB 0.262 41.186 40.800 0.208 0.000 1.155 647 D HN 0.627 nan 8.370 nan 0.000 0.456 648 L N 2.073 123.296 121.223 -0.001 0.000 2.540 648 L HA 0.145 4.490 4.340 0.009 0.000 0.276 648 L C 0.562 177.313 176.870 -0.198 0.000 1.212 648 L CA 0.725 55.423 54.840 -0.236 0.000 0.893 648 L CB 0.244 42.227 42.059 -0.128 0.000 1.138 648 L HN 0.118 nan 8.230 nan 0.000 0.491 649 K N 2.889 123.106 120.400 -0.306 0.000 2.556 649 K HA 0.429 4.754 4.320 0.009 0.000 0.274 649 K C -2.779 173.638 176.600 -0.306 0.000 0.966 649 K CA -1.731 54.193 56.287 -0.604 0.000 0.865 649 K CB 1.846 34.124 32.500 -0.370 0.000 1.444 649 K HN -0.053 nan 8.250 nan 0.000 0.433 650 P HA -0.213 nan 4.420 nan 0.000 0.218 650 P C 1.090 178.436 177.300 0.077 0.000 1.146 650 P CA 2.088 65.198 63.100 0.017 0.000 0.813 650 P CB 0.040 31.782 31.700 0.071 0.000 0.778 651 A N -0.380 122.437 122.820 -0.005 0.000 2.067 651 A HA -0.177 4.149 4.320 0.009 0.000 0.219 651 A C 1.934 179.488 177.584 -0.050 0.000 1.158 651 A CA 1.308 53.344 52.037 -0.001 0.000 0.661 651 A CB -1.189 17.806 19.000 -0.008 0.000 0.801 651 A HN 0.172 nan 8.150 nan 0.000 0.452 652 N N -0.871 117.747 118.700 -0.137 0.000 2.573 652 N HA 0.000 4.746 4.740 0.009 0.000 0.187 652 N C -0.767 174.410 175.510 -0.556 0.000 1.107 652 N CA 0.644 53.492 53.050 -0.337 0.000 0.918 652 N CB -0.127 38.035 38.487 -0.542 0.000 0.966 652 N HN 0.453 nan 8.380 nan 0.000 0.448 653 F N 0.373 120.258 119.950 -0.109 0.000 2.482 653 F HA 0.405 4.937 4.527 0.009 0.000 0.331 653 F C 0.032 175.750 175.800 -0.137 0.000 1.115 653 F CA -1.059 56.863 58.000 -0.131 0.000 0.955 653 F CB 1.535 40.430 39.000 -0.175 0.000 1.136 653 F HN -0.235 nan 8.300 nan 0.000 0.452 654 L N 4.843 126.082 121.223 0.026 0.000 2.322 654 L HA 0.599 4.945 4.340 0.009 0.000 0.281 654 L C -0.716 176.094 176.870 -0.099 0.000 1.014 654 L CA -0.517 54.302 54.840 -0.036 0.000 0.815 654 L CB 1.063 43.104 42.059 -0.030 0.000 1.247 654 L HN 0.434 nan 8.230 nan 0.000 0.421 655 I N 5.996 126.467 120.570 -0.164 0.000 2.337 655 I HA 0.293 4.468 4.170 0.009 0.000 0.291 655 I C -0.683 175.365 176.117 -0.115 0.000 1.046 655 I CA -0.551 60.604 61.300 -0.241 0.000 1.324 655 I CB 0.880 38.648 38.000 -0.387 0.000 1.409 655 I HN 0.245 nan 8.210 nan 0.000 0.494 656 V N 5.229 125.093 119.914 -0.083 0.000 2.380 656 V HA 0.209 4.334 4.120 0.009 0.000 0.286 656 V C -0.585 175.500 176.094 -0.015 0.000 1.015 656 V CA -0.499 61.782 62.300 -0.033 0.000 0.834 656 V CB 1.011 32.826 31.823 -0.015 0.000 1.009 656 V HN 0.863 nan 8.190 nan 0.000 0.428 657 D N 3.953 124.353 120.400 0.000 0.000 2.746 657 D HA -0.135 4.511 4.640 0.009 0.000 0.236 657 D C 1.337 177.652 176.300 0.025 0.000 1.129 657 D CA 1.793 55.805 54.000 0.020 0.000 0.691 657 D CB -1.204 39.610 40.800 0.023 0.000 1.077 657 D HN 1.349 nan 8.370 nan 0.000 0.432 658 G N -1.093 107.719 108.800 0.020 0.000 2.189 658 G HA2 -0.384 3.581 3.960 0.009 0.000 0.267 658 G HA3 -0.384 3.581 3.960 0.009 0.000 0.267 658 G C 0.341 175.270 174.900 0.049 0.000 0.975 658 G CA 0.560 45.684 45.100 0.040 0.000 0.644 658 G HN 0.529 nan 8.290 nan 0.000 0.537 659 M N 0.652 120.249 119.600 -0.005 0.000 2.205 659 M HA 0.676 5.161 4.480 0.009 0.000 0.344 659 M C -0.294 175.945 176.300 -0.102 0.000 1.085 659 M CA -1.008 54.278 55.300 -0.024 0.000 1.001 659 M CB 0.950 33.545 32.600 -0.007 0.000 1.626 659 M HN 0.020 nan 8.290 nan 0.000 0.442 660 L N 5.597 126.721 121.223 -0.166 0.000 2.397 660 L HA 0.389 4.735 4.340 0.009 0.000 0.271 660 L C -0.491 176.369 176.870 -0.018 0.000 1.148 660 L CA 0.687 55.399 54.840 -0.212 0.000 0.825 660 L CB 0.803 42.626 42.059 -0.393 0.000 1.117 660 L HN 0.583 nan 8.230 nan 0.000 0.456 661 K N 3.182 123.620 120.400 0.063 0.000 2.464 661 K HA 0.435 4.760 4.320 0.009 0.000 0.253 661 K C -1.438 175.214 176.600 0.086 0.000 0.933 661 K CA -1.130 55.211 56.287 0.090 0.000 0.801 661 K CB 2.442 34.955 32.500 0.023 0.000 1.271 661 K HN 0.228 nan 8.250 nan 0.000 0.430 662 L N 4.681 125.919 121.223 0.025 0.000 2.361 662 L HA 0.173 4.519 4.340 0.009 0.000 0.278 662 L C 0.985 177.776 176.870 -0.133 0.000 1.113 662 L CA 0.268 54.966 54.840 -0.238 0.000 0.849 662 L CB 0.317 42.305 42.059 -0.118 0.000 1.155 662 L HN 0.775 nan 8.230 nan 0.000 0.452 663 I N 0.654 121.107 120.570 -0.196 0.000 2.584 663 I HA 0.146 4.321 4.170 0.009 0.000 0.255 663 I C 0.051 176.088 176.117 -0.134 0.000 1.145 663 I CA 0.372 61.595 61.300 -0.128 0.000 1.462 663 I CB -0.182 37.753 38.000 -0.108 0.000 1.102 663 I HN 0.608 nan 8.210 nan 0.000 0.433 664 D N -0.313 120.037 120.400 -0.083 0.000 2.579 664 D HA 0.212 4.858 4.640 0.009 0.000 0.257 664 D C -0.352 176.088 176.300 0.234 0.000 1.176 664 D CA -0.677 53.289 54.000 -0.058 0.000 0.914 664 D CB 1.248 42.032 40.800 -0.027 0.000 1.431 664 D HN 0.151 nan 8.370 nan 0.000 0.454 665 F N -0.765 119.118 119.950 -0.112 0.000 2.678 665 F HA 0.268 4.801 4.527 0.010 0.000 0.305 665 F C 1.835 177.297 175.800 -0.562 0.000 1.090 665 F CA -0.176 57.704 58.000 -0.199 0.000 1.272 665 F CB 0.836 39.734 39.000 -0.169 0.000 1.060 665 F HN 0.726 nan 8.300 nan 0.000 0.576 666 G N 1.577 110.086 108.800 -0.485 0.000 2.168 666 G HA2 -0.334 3.632 3.960 0.009 0.000 0.263 666 G HA3 -0.334 3.632 3.960 0.009 0.000 0.263 666 G C 0.849 175.571 174.900 -0.297 0.000 0.977 666 G CA 0.669 45.403 45.100 -0.610 0.000 0.659 666 G HN 0.443 nan 8.290 nan 0.000 0.533 667 I N 0.703 121.165 120.570 -0.181 0.000 2.296 667 I HA 0.238 4.414 4.170 0.009 0.000 0.242 667 I C 2.056 178.065 176.117 -0.179 0.000 1.087 667 I CA 1.040 62.264 61.300 -0.127 0.000 1.393 667 I CB -0.240 37.746 38.000 -0.024 0.000 1.093 667 I HN 0.390 nan 8.210 nan 0.000 0.421 668 A N 1.700 124.381 122.820 -0.232 0.000 2.316 668 A HA 0.230 4.556 4.320 0.009 0.000 0.284 668 A C -0.013 177.350 177.584 -0.368 0.000 1.115 668 A CA -0.450 51.331 52.037 -0.427 0.000 0.812 668 A CB -0.124 18.538 19.000 -0.564 0.000 1.064 668 A HN 0.511 nan 8.150 nan 0.000 0.489 669 N N 1.974 120.420 118.700 -0.423 0.000 3.193 669 N HA 0.126 4.872 4.740 0.009 0.000 0.312 669 N C -0.209 175.209 175.510 -0.153 0.000 1.261 669 N CA 0.039 52.951 53.050 -0.230 0.000 1.208 669 N CB -0.331 38.053 38.487 -0.172 0.000 1.471 669 N HN 0.661 nan 8.380 nan 0.000 0.548 670 Q N 0.432 120.158 119.800 -0.123 0.000 2.394 670 Q HA 0.162 4.508 4.340 0.009 0.000 0.248 670 Q C 0.279 176.285 176.000 0.010 0.000 0.992 670 Q CA -0.619 55.180 55.803 -0.006 0.000 0.888 670 Q CB 0.544 29.276 28.738 -0.009 0.000 1.257 670 Q HN 0.337 nan 8.270 nan 0.000 0.462 685 G N 1.020 109.840 108.800 0.032 0.000 2.867 685 G HA2 0.071 4.037 3.960 0.009 0.000 0.182 685 G HA3 0.071 4.037 3.960 0.009 0.000 0.182 685 G C -0.440 174.483 174.900 0.038 0.000 1.029 685 G CA -0.178 44.941 45.100 0.033 0.000 1.093 685 G HN 0.871 nan 8.290 nan 0.000 0.585 686 T N -0.142 114.450 114.554 0.063 0.000 2.868 686 T HA 0.448 4.804 4.350 0.009 0.000 0.292 686 T C 1.245 175.987 174.700 0.069 0.000 1.028 686 T CA 0.326 62.466 62.100 0.067 0.000 1.059 686 T CB 2.073 71.007 68.868 0.109 0.000 0.991 686 T HN 0.698 nan 8.240 nan 0.000 0.531 687 V N 1.718 121.650 119.914 0.029 0.000 3.166 687 V HA 0.148 4.274 4.120 0.009 0.000 0.332 687 V C 1.320 177.404 176.094 -0.017 0.000 1.434 687 V CA -0.268 62.037 62.300 0.008 0.000 1.121 687 V CB -0.520 31.278 31.823 -0.041 0.000 1.062 687 V HN 0.739 nan 8.190 nan 0.000 0.489 688 N N 0.044 118.716 118.700 -0.046 0.000 2.331 688 N HA -0.057 4.689 4.740 0.009 0.000 0.180 688 N C 1.114 176.508 175.510 -0.194 0.000 1.019 688 N CA 1.096 54.046 53.050 -0.166 0.000 0.881 688 N CB -0.029 38.255 38.487 -0.339 0.000 0.972 688 N HN 0.556 nan 8.380 nan 0.000 0.435 689 Y N 0.132 120.515 120.300 0.139 0.000 2.466 689 Y HA 0.271 4.826 4.550 0.010 0.000 0.272 689 Y C 0.453 176.536 175.900 0.305 0.000 1.169 689 Y CA -0.307 57.925 58.100 0.221 0.000 1.285 689 Y CB 0.004 38.552 38.460 0.146 0.000 1.078 689 Y HN 0.030 nan 8.280 nan 0.000 0.523 690 M N 3.878 123.630 119.600 0.253 0.000 2.219 690 M HA 0.175 4.660 4.480 0.009 0.000 0.353 690 M C -2.397 173.792 176.300 -0.185 0.000 1.304 690 M CA -1.795 53.545 55.300 0.066 0.000 1.115 690 M CB 0.708 33.285 32.600 -0.038 0.000 1.664 690 M HN -0.145 nan 8.290 nan 0.000 0.459 691 P HA 0.254 nan 4.420 nan 0.000 0.277 691 P C -2.651 174.130 177.300 -0.864 0.000 1.240 691 P CA -1.396 60.956 63.100 -1.246 0.000 0.798 691 P CB 0.405 31.685 31.700 -0.700 0.000 0.979 692 P HA -0.225 nan 4.420 nan 0.000 0.216 692 P C 1.626 178.710 177.300 -0.360 0.000 1.157 692 P CA 1.834 64.583 63.100 -0.585 0.000 0.880 692 P CB -0.203 31.187 31.700 -0.517 0.000 0.791 693 E N 0.091 120.101 120.200 -0.317 0.000 2.204 693 E HA -0.182 4.174 4.350 0.009 0.000 0.195 693 E C 1.864 178.362 176.600 -0.170 0.000 0.990 693 E CA 1.673 57.958 56.400 -0.191 0.000 0.821 693 E CB -1.129 28.487 29.700 -0.140 0.000 0.750 693 E HN 0.168 nan 8.360 nan 0.000 0.477 694 A N 1.643 124.342 122.820 -0.202 0.000 1.898 694 A HA -0.059 4.267 4.320 0.009 0.000 0.216 694 A C 2.356 179.853 177.584 -0.145 0.000 1.181 694 A CA 1.300 53.245 52.037 -0.153 0.000 0.620 694 A CB -0.514 18.395 19.000 -0.151 0.000 0.819 694 A HN 0.246 nan 8.150 nan 0.000 0.442 695 I N -0.674 119.787 120.570 -0.183 0.000 2.141 695 I HA -0.218 3.958 4.170 0.009 0.000 0.236 695 I C 2.392 178.425 176.117 -0.140 0.000 1.071 695 I CA 1.460 62.657 61.300 -0.171 0.000 1.345 695 I CB -0.380 37.488 38.000 -0.219 0.000 1.066 695 I HN 0.203 nan 8.210 nan 0.000 0.406 696 K N 0.875 121.191 120.400 -0.140 0.000 2.107 696 K HA -0.287 4.039 4.320 0.009 0.000 0.211 696 K C 1.789 178.342 176.600 -0.079 0.000 1.049 696 K CA 2.106 58.333 56.287 -0.100 0.000 0.927 696 K CB -0.483 31.961 32.500 -0.094 0.000 0.714 696 K HN 0.545 nan 8.250 nan 0.000 0.452 697 D N 0.650 121.001 120.400 -0.083 0.000 2.183 697 D HA -0.193 4.453 4.640 0.009 0.000 0.203 697 D C 1.683 177.948 176.300 -0.059 0.000 0.969 697 D CA 0.774 54.735 54.000 -0.065 0.000 0.842 697 D CB -0.000 40.761 40.800 -0.065 0.000 0.957 697 D HN -0.013 nan 8.370 nan 0.000 0.484 698 M N 1.488 121.047 119.600 -0.069 0.000 4.020 698 M HA -0.308 4.177 4.480 0.009 0.000 0.289 698 M C 1.602 177.874 176.300 -0.047 0.000 0.774 698 M CA 1.811 57.074 55.300 -0.062 0.000 0.934 698 M CB -2.189 30.369 32.600 -0.069 0.000 1.503 698 M HN 0.336 nan 8.290 nan 0.000 0.624 712 S N 3.764 119.425 115.700 -0.065 0.000 2.607 712 S HA 0.651 5.126 4.470 0.009 0.000 0.303 712 S C -2.336 172.200 174.600 -0.107 0.000 1.086 712 S CA -1.458 56.694 58.200 -0.080 0.000 0.995 712 S CB 2.046 65.218 63.200 -0.046 0.000 1.084 712 S HN 0.439 nan 8.310 nan 0.000 0.507 713 P HA -0.044 nan 4.420 nan 0.000 0.218 713 P C 1.039 178.347 177.300 0.014 0.000 1.148 713 P CA 0.957 63.862 63.100 -0.325 0.000 0.822 713 P CB 0.144 31.604 31.700 -0.400 0.000 0.784 714 K N -0.550 119.874 120.400 0.040 0.000 2.211 714 K HA -0.054 4.271 4.320 0.009 0.000 0.204 714 K C 2.062 178.755 176.600 0.155 0.000 1.047 714 K CA 1.156 57.511 56.287 0.114 0.000 0.935 714 K CB -1.086 31.467 32.500 0.088 0.000 0.728 714 K HN 0.145 nan 8.250 nan 0.000 0.452 715 S N 1.548 117.309 115.700 0.102 0.000 2.382 715 S HA -0.122 4.354 4.470 0.009 0.000 0.228 715 S C 1.323 176.051 174.600 0.213 0.000 1.027 715 S CA 1.237 59.510 58.200 0.122 0.000 0.991 715 S CB -0.118 63.108 63.200 0.043 0.000 0.823 715 S HN 0.283 nan 8.310 nan 0.000 0.469 716 D N 0.923 121.453 120.400 0.217 0.000 2.219 716 D HA -0.013 4.633 4.640 0.009 0.000 0.205 716 D C 1.939 178.393 176.300 0.257 0.000 0.970 716 D CA 0.498 54.651 54.000 0.255 0.000 0.851 716 D CB -0.234 40.771 40.800 0.342 0.000 0.943 716 D HN 0.207 nan 8.370 nan 0.000 0.488 717 V N 0.897 120.972 119.914 0.267 0.000 2.358 717 V HA -0.187 3.938 4.120 0.009 0.000 0.246 717 V C 2.213 178.486 176.094 0.298 0.000 1.047 717 V CA 1.215 63.666 62.300 0.251 0.000 1.035 717 V CB -0.488 31.474 31.823 0.230 0.000 0.658 717 V HN 0.396 nan 8.190 nan 0.000 0.452 718 W N 1.260 122.650 121.300 0.151 0.000 2.335 718 W HA -0.205 4.460 4.660 0.008 0.000 0.311 718 W C 2.427 179.058 176.519 0.186 0.000 1.213 718 W CA 2.171 59.607 57.345 0.151 0.000 1.274 718 W CB -0.505 29.024 29.460 0.115 0.000 1.148 718 W HN 0.340 nan 8.180 nan 0.000 0.498 719 S N 1.448 117.436 115.700 0.481 0.000 2.355 719 S HA -0.165 4.311 4.470 0.009 0.000 0.222 719 S C 2.004 176.783 174.600 0.298 0.000 1.031 719 S CA 1.531 59.982 58.200 0.419 0.000 0.993 719 S CB -0.805 62.610 63.200 0.359 0.000 0.859 719 S HN 0.248 nan 8.310 nan 0.000 0.453 720 L N 1.180 122.556 121.223 0.255 0.000 2.131 720 L HA -0.092 4.253 4.340 0.009 0.000 0.210 720 L C 2.665 179.755 176.870 0.368 0.000 1.092 720 L CA 1.068 56.073 54.840 0.275 0.000 0.759 720 L CB -1.010 41.160 42.059 0.185 0.000 0.903 720 L HN 0.433 nan 8.230 nan 0.000 0.435 721 G N -0.895 108.046 108.800 0.235 0.000 2.414 721 G HA2 -0.237 3.729 3.960 0.009 0.000 0.215 721 G HA3 -0.237 3.729 3.960 0.009 0.000 0.215 721 G C 1.597 176.514 174.900 0.029 0.000 1.188 721 G CA 0.852 45.999 45.100 0.078 0.000 0.783 721 G HN 0.406 nan 8.290 nan 0.000 0.537 722 C N 0.494 119.785 119.300 -0.015 0.000 2.411 722 C HA 0.013 4.479 4.460 0.009 0.000 0.279 722 C C 2.810 177.996 174.990 0.326 0.000 1.288 722 C CA 0.432 59.472 59.018 0.037 0.000 1.764 722 C CB -0.965 26.807 27.740 0.053 0.000 1.974 722 C HN 0.457 nan 8.230 nan 0.000 0.498 723 I N -0.229 120.584 120.570 0.405 0.000 2.406 723 I HA -0.125 4.051 4.170 0.009 0.000 0.249 723 I C 2.417 178.707 176.117 0.289 0.000 1.122 723 I CA 0.909 62.456 61.300 0.411 0.000 1.431 723 I CB -0.397 37.748 38.000 0.242 0.000 1.087 723 I HN 0.264 nan 8.210 nan 0.000 0.424 724 L N 0.290 121.608 121.223 0.159 0.000 2.072 724 L HA -0.219 4.127 4.340 0.009 0.000 0.205 724 L C 2.463 179.264 176.870 -0.115 0.000 1.079 724 L CA 1.781 56.566 54.840 -0.090 0.000 0.752 724 L CB -0.956 40.755 42.059 -0.580 0.000 0.906 724 L HN 0.208 nan 8.230 nan 0.000 0.436 725 Y N -1.486 118.709 120.300 -0.176 0.000 2.256 725 Y HA -0.350 4.206 4.550 0.010 0.000 0.288 725 Y C 2.328 178.170 175.900 -0.096 0.000 1.155 725 Y CA 2.076 60.046 58.100 -0.217 0.000 1.203 725 Y CB -0.249 38.120 38.460 -0.151 0.000 0.980 725 Y HN 0.412 nan 8.280 nan 0.000 0.530 726 Y N -0.314 120.068 120.300 0.138 0.000 2.475 726 Y HA -0.005 4.551 4.550 0.009 0.000 0.289 726 Y C 1.628 177.554 175.900 0.043 0.000 1.121 726 Y CA 0.971 59.151 58.100 0.134 0.000 1.257 726 Y CB -0.182 38.406 38.460 0.213 0.000 1.026 726 Y HN 0.118 nan 8.280 nan 0.000 0.555 727 M N -1.219 118.336 119.600 -0.075 0.000 2.561 727 M HA 0.020 4.506 4.480 0.009 0.000 0.238 727 M C 1.022 177.191 176.300 -0.217 0.000 1.131 727 M CA 0.766 55.985 55.300 -0.136 0.000 1.046 727 M CB 0.268 32.872 32.600 0.007 0.000 1.532 727 M HN 0.065 nan 8.290 nan 0.000 0.497 728 T N -1.778 112.564 114.554 -0.353 0.000 2.999 728 T HA 0.123 4.479 4.350 0.009 0.000 0.247 728 T C 0.690 175.101 174.700 -0.481 0.000 1.012 728 T CA 0.531 62.309 62.100 -0.537 0.000 1.048 728 T CB 0.344 68.671 68.868 -0.902 0.000 1.020 728 T HN 0.376 nan 8.240 nan 0.000 0.478 729 Y N 0.254 120.361 120.300 -0.322 0.000 2.707 729 Y HA 0.378 4.933 4.550 0.009 0.000 0.249 729 Y C 1.648 177.443 175.900 -0.176 0.000 1.166 729 Y CA -0.702 57.224 58.100 -0.289 0.000 1.184 729 Y CB 0.847 39.027 38.460 -0.468 0.000 1.240 729 Y HN 0.258 nan 8.280 nan 0.000 0.547 730 G N 2.206 110.936 108.800 -0.117 0.000 2.352 730 G HA2 -0.354 3.612 3.960 0.009 0.000 0.295 730 G HA3 -0.354 3.612 3.960 0.009 0.000 0.295 730 G C 0.125 175.056 174.900 0.052 0.000 0.991 730 G CA 1.401 46.358 45.100 -0.238 0.000 0.796 730 G HN 0.436 nan 8.290 nan 0.000 0.511 731 K N -1.242 119.366 120.400 0.347 0.000 2.556 731 K HA 0.573 4.899 4.320 0.009 0.000 0.274 731 K C -1.022 175.928 176.600 0.583 0.000 0.966 731 K CA -0.586 56.010 56.287 0.515 0.000 0.865 731 K CB 1.183 33.835 32.500 0.254 0.000 1.444 731 K HN -0.017 nan 8.250 nan 0.000 0.433 732 T N 2.990 117.702 114.554 0.263 0.000 2.909 732 T HA 0.248 4.603 4.350 0.009 0.000 0.286 732 T C -1.962 172.673 174.700 -0.107 0.000 1.002 732 T CA -1.872 60.252 62.100 0.040 0.000 1.074 732 T CB 1.492 70.202 68.868 -0.264 0.000 0.984 732 T HN 0.416 nan 8.240 nan 0.000 0.495 733 P HA -0.123 nan 4.420 nan 0.000 0.220 733 P C 0.188 177.009 177.300 -0.799 0.000 1.155 733 P CA 1.561 64.081 63.100 -0.967 0.000 0.880 733 P CB 0.052 31.102 31.700 -1.083 0.000 0.790 734 F N -2.695 117.128 119.950 -0.211 0.000 2.835 734 F HA 0.318 4.849 4.527 0.007 0.000 0.342 734 F C 1.850 177.594 175.800 -0.093 0.000 1.202 734 F CA -0.390 57.530 58.000 -0.133 0.000 1.240 734 F CB -0.430 38.481 39.000 -0.148 0.000 1.005 734 F HN -0.180 nan 8.300 nan 0.000 0.507 735 Q N 1.247 121.068 119.800 0.035 0.000 2.167 735 Q HA -0.173 4.173 4.340 0.009 0.000 0.202 735 Q C 2.425 178.450 176.000 0.042 0.000 0.970 735 Q CA 1.596 57.411 55.803 0.021 0.000 0.855 735 Q CB 0.085 28.828 28.738 0.010 0.000 0.911 735 Q HN 0.513 nan 8.270 nan 0.000 0.438 736 Q N 0.316 120.145 119.800 0.049 0.000 2.436 736 Q HA -0.080 4.266 4.340 0.009 0.000 0.209 736 Q C 0.078 176.117 176.000 0.066 0.000 0.965 736 Q CA 0.578 56.411 55.803 0.050 0.000 0.910 736 Q CB -0.004 28.758 28.738 0.040 0.000 0.980 736 Q HN 0.437 nan 8.270 nan 0.000 0.491 737 I N 2.227 122.851 120.570 0.090 0.000 2.269 737 I HA 0.124 4.300 4.170 0.009 0.000 0.293 737 I C 1.068 177.220 176.117 0.059 0.000 1.106 737 I CA -0.397 60.959 61.300 0.093 0.000 1.248 737 I CB 0.498 38.579 38.000 0.135 0.000 1.444 737 I HN -0.007 nan 8.210 nan 0.000 0.497 738 I N 3.641 124.239 120.570 0.046 0.000 2.163 738 I HA -0.186 3.990 4.170 0.009 0.000 0.240 738 I C 1.642 177.774 176.117 0.026 0.000 1.081 738 I CA 0.804 62.123 61.300 0.032 0.000 1.353 738 I CB -0.339 37.678 38.000 0.028 0.000 1.054 738 I HN 0.643 nan 8.210 nan 0.000 0.407 739 N N 2.446 121.164 118.700 0.030 0.000 2.414 739 N HA -0.110 4.636 4.740 0.009 0.000 0.268 739 N C 0.860 176.380 175.510 0.018 0.000 1.286 739 N CA 0.291 53.356 53.050 0.025 0.000 0.896 739 N CB 0.986 39.493 38.487 0.033 0.000 1.093 739 N HN 0.223 nan 8.380 nan 0.000 0.480 740 Q N 4.060 123.863 119.800 0.005 0.000 2.096 740 Q HA -0.133 4.213 4.340 0.009 0.000 0.204 740 Q C 1.799 177.783 176.000 -0.028 0.000 0.982 740 Q CA 1.386 57.180 55.803 -0.014 0.000 0.850 740 Q CB -0.128 28.600 28.738 -0.017 0.000 0.901 740 Q HN 0.758 nan 8.270 nan 0.000 0.422 741 I N 0.595 121.161 120.570 -0.006 0.000 2.567 741 I HA -0.220 3.956 4.170 0.009 0.000 0.257 741 I C 2.027 178.176 176.117 0.053 0.000 1.184 741 I CA 0.561 61.861 61.300 0.000 0.000 1.451 741 I CB -0.104 37.925 38.000 0.048 0.000 1.089 741 I HN 0.064 nan 8.210 nan 0.000 0.441 742 S N 0.601 116.336 115.700 0.058 0.000 2.348 742 S HA -0.112 4.364 4.470 0.009 0.000 0.219 742 S C 1.931 176.553 174.600 0.037 0.000 1.033 742 S CA 0.925 59.180 58.200 0.091 0.000 0.974 742 S CB -0.075 63.172 63.200 0.078 0.000 0.868 742 S HN 0.329 nan 8.310 nan 0.000 0.459 743 K N 1.187 121.574 120.400 -0.022 0.000 2.034 743 K HA -0.121 4.205 4.320 0.009 0.000 0.214 743 K C 1.988 178.436 176.600 -0.253 0.000 1.051 743 K CA 1.395 57.611 56.287 -0.119 0.000 0.931 743 K CB -0.614 31.820 32.500 -0.111 0.000 0.715 743 K HN 0.284 nan 8.250 nan 0.000 0.446 744 L N 0.220 121.307 121.223 -0.226 0.000 2.129 744 L HA -0.241 4.104 4.340 0.009 0.000 0.212 744 L C 2.430 179.107 176.870 -0.321 0.000 1.087 744 L CA 1.162 55.819 54.840 -0.305 0.000 0.757 744 L CB -0.697 41.176 42.059 -0.310 0.000 0.896 744 L HN 0.363 nan 8.230 nan 0.000 0.434 745 H N -0.654 118.335 119.070 -0.135 0.000 2.482 745 H HA 0.115 4.676 4.556 0.008 0.000 0.286 745 H C 2.218 177.491 175.328 -0.091 0.000 1.017 745 H CA 1.109 57.103 56.048 -0.089 0.000 1.322 745 H CB 0.312 30.054 29.762 -0.034 0.000 1.426 745 H HN 0.300 nan 8.280 nan 0.000 0.546 746 A N 0.713 123.513 122.820 -0.034 0.000 1.970 746 A HA -0.003 4.323 4.320 0.009 0.000 0.216 746 A C 2.463 179.834 177.584 -0.354 0.000 1.170 746 A CA 0.456 52.429 52.037 -0.107 0.000 0.645 746 A CB -0.485 18.439 19.000 -0.127 0.000 0.816 746 A HN 0.241 nan 8.150 nan 0.000 0.447 747 I N 0.368 120.514 120.570 -0.707 0.000 2.394 747 I HA -0.210 3.966 4.170 0.009 0.000 0.251 747 I C 2.235 178.160 176.117 -0.320 0.000 1.136 747 I CA 1.517 62.296 61.300 -0.869 0.000 1.425 747 I CB -0.184 37.323 38.000 -0.821 0.000 1.079 747 I HN 0.557 nan 8.210 nan 0.000 0.425 748 I N -3.041 117.399 120.570 -0.216 0.000 3.645 748 I HA 0.118 4.294 4.170 0.009 0.000 0.300 748 I C 0.776 176.895 176.117 0.004 0.000 1.260 748 I CA 0.020 61.252 61.300 -0.114 0.000 1.365 748 I CB -0.134 37.795 38.000 -0.118 0.000 1.077 748 I HN -0.045 nan 8.210 nan 0.000 0.439 749 D N 4.776 125.212 120.400 0.059 0.000 2.349 749 D HA 0.069 4.715 4.640 0.009 0.000 0.266 749 D C -1.236 175.161 176.300 0.162 0.000 1.293 749 D CA -1.581 52.492 54.000 0.122 0.000 0.926 749 D CB 1.275 42.178 40.800 0.172 0.000 1.090 749 D HN 0.180 nan 8.370 nan 0.000 0.502 750 P HA -0.150 nan 4.420 nan 0.000 0.219 750 P C 0.704 178.092 177.300 0.147 0.000 1.146 750 P CA 0.785 63.964 63.100 0.131 0.000 0.808 750 P CB 0.474 32.228 31.700 0.090 0.000 0.779 751 N N -1.227 117.554 118.700 0.135 0.000 2.461 751 N HA -0.077 4.669 4.740 0.009 0.000 0.188 751 N C 0.731 176.326 175.510 0.143 0.000 1.134 751 N CA 0.395 53.514 53.050 0.114 0.000 0.878 751 N CB -0.646 37.885 38.487 0.074 0.000 0.972 751 N HN 0.295 nan 8.380 nan 0.000 0.456 752 H N 2.210 121.352 119.070 0.119 0.000 2.745 752 H HA 0.154 4.715 4.556 0.008 0.000 0.235 752 H C -0.575 174.839 175.328 0.144 0.000 1.815 752 H CA -0.192 55.940 56.048 0.140 0.000 1.321 752 H CB -0.801 29.085 29.762 0.207 0.000 1.716 752 H HN 0.093 nan 8.280 nan 0.000 0.546 753 E N 4.091 124.405 120.200 0.189 0.000 2.606 753 E HA -0.006 4.350 4.350 0.009 0.000 0.248 753 E C 0.493 177.202 176.600 0.182 0.000 1.005 753 E CA 0.151 56.663 56.400 0.187 0.000 0.946 753 E CB 0.883 30.645 29.700 0.102 0.000 0.928 753 E HN 0.549 nan 8.360 nan 0.000 0.494 754 I N 2.594 123.270 120.570 0.176 0.000 2.836 754 I HA -0.041 4.135 4.170 0.009 0.000 0.285 754 I C 0.949 176.981 176.117 -0.143 0.000 1.174 754 I CA 0.393 61.633 61.300 -0.099 0.000 1.405 754 I CB 0.461 38.329 38.000 -0.220 0.000 1.385 754 I HN 0.566 nan 8.210 nan 0.000 0.594 755 E N 4.342 124.339 120.200 -0.338 0.000 2.204 755 E HA 0.398 4.754 4.350 0.009 0.000 0.276 755 E C -1.580 174.698 176.600 -0.538 0.000 0.974 755 E CA -0.574 55.672 56.400 -0.258 0.000 0.815 755 E CB 1.029 30.618 29.700 -0.184 0.000 1.119 755 E HN 0.349 nan 8.360 nan 0.000 0.393 756 F N 4.164 124.128 119.950 0.024 0.000 2.686 756 F HA 0.304 4.836 4.527 0.008 0.000 0.365 756 F C -2.185 173.576 175.800 -0.066 0.000 1.196 756 F CA -1.997 56.041 58.000 0.063 0.000 1.198 756 F CB 1.389 40.459 39.000 0.116 0.000 1.454 756 F HN 0.291 nan 8.300 nan 0.000 0.539 757 P HA 0.004 nan 4.420 nan 0.000 0.260 757 P C -0.449 176.842 177.300 -0.015 0.000 1.207 757 P CA 0.198 63.153 63.100 -0.242 0.000 0.780 757 P CB 0.288 31.640 31.700 -0.580 0.000 0.789 758 D N 2.854 123.267 120.400 0.022 0.000 2.571 758 D HA 0.074 4.720 4.640 0.009 0.000 0.231 758 D C 0.733 177.062 176.300 0.049 0.000 1.133 758 D CA 1.047 55.076 54.000 0.048 0.000 0.862 758 D CB 0.090 40.904 40.800 0.023 0.000 1.179 758 D HN 0.297 nan 8.370 nan 0.000 0.474 759 I N -1.021 119.585 120.570 0.060 0.000 3.279 759 I HA 0.468 4.643 4.170 0.009 0.000 0.315 759 I C -2.030 174.103 176.117 0.028 0.000 1.225 759 I CA -1.923 59.406 61.300 0.049 0.000 0.947 759 I CB 2.028 40.073 38.000 0.075 0.000 1.293 759 I HN 0.134 nan 8.210 nan 0.000 0.468 760 P HA -0.146 nan 4.420 nan 0.000 0.211 760 P C 0.030 177.346 177.300 0.027 0.000 1.179 760 P CA 1.333 64.446 63.100 0.022 0.000 0.910 760 P CB -0.173 31.540 31.700 0.023 0.000 0.785 761 E N 1.176 121.394 120.200 0.029 0.000 2.026 761 E HA -0.045 4.311 4.350 0.009 0.000 0.249 761 E C 1.194 177.806 176.600 0.020 0.000 1.273 761 E CA -0.098 56.331 56.400 0.049 0.000 0.991 761 E CB 0.057 29.803 29.700 0.077 0.000 1.076 761 E HN 0.139 nan 8.360 nan 0.000 0.438 762 K N 1.968 122.388 120.400 0.033 0.000 2.211 762 K HA -0.123 4.203 4.320 0.009 0.000 0.203 762 K C 0.874 177.491 176.600 0.027 0.000 1.050 762 K CA 0.840 57.139 56.287 0.019 0.000 0.945 762 K CB 0.140 32.654 32.500 0.024 0.000 0.732 762 K HN 0.403 nan 8.250 nan 0.000 0.451 763 D N 0.857 121.311 120.400 0.090 0.000 2.144 763 D HA -0.145 4.501 4.640 0.009 0.000 0.200 763 D C 1.870 178.163 176.300 -0.012 0.000 0.978 763 D CA 0.529 54.650 54.000 0.202 0.000 0.833 763 D CB -0.074 40.943 40.800 0.362 0.000 0.961 763 D HN 0.038 nan 8.370 nan 0.000 0.470 764 L N 1.080 122.167 121.223 -0.227 0.000 2.046 764 L HA -0.148 4.197 4.340 0.009 0.000 0.208 764 L C 2.216 178.800 176.870 -0.478 0.000 1.077 764 L CA 1.705 56.112 54.840 -0.721 0.000 0.747 764 L CB -0.730 40.963 42.059 -0.611 0.000 0.896 764 L HN -0.040 nan 8.230 nan 0.000 0.432 765 Q N -0.927 118.728 119.800 -0.241 0.000 2.084 765 Q HA -0.275 4.070 4.340 0.009 0.000 0.202 765 Q C 1.904 177.793 176.000 -0.186 0.000 0.978 765 Q CA 2.111 57.826 55.803 -0.146 0.000 0.844 765 Q CB -0.088 28.622 28.738 -0.046 0.000 0.898 765 Q HN 0.682 nan 8.270 nan 0.000 0.426 766 D N -1.025 119.292 120.400 -0.138 0.000 2.117 766 D HA -0.138 4.508 4.640 0.009 0.000 0.198 766 D C 1.810 178.014 176.300 -0.159 0.000 0.982 766 D CA 1.159 55.103 54.000 -0.092 0.000 0.828 766 D CB 0.053 40.907 40.800 0.091 0.000 0.967 766 D HN 0.118 nan 8.370 nan 0.000 0.464 767 V N 0.625 120.344 119.914 -0.326 0.000 2.252 767 V HA -0.278 3.848 4.120 0.009 0.000 0.249 767 V C 2.670 178.595 176.094 -0.282 0.000 1.056 767 V CA 1.590 63.627 62.300 -0.439 0.000 1.022 767 V CB -0.615 30.767 31.823 -0.735 0.000 0.641 767 V HN 0.346 nan 8.190 nan 0.000 0.445 768 L N -0.579 120.464 121.223 -0.300 0.000 2.013 768 L HA -0.279 4.066 4.340 0.009 0.000 0.212 768 L C 2.627 179.478 176.870 -0.032 0.000 1.073 768 L CA 2.041 56.826 54.840 -0.092 0.000 0.753 768 L CB -0.738 41.364 42.059 0.073 0.000 0.890 768 L HN 0.322 nan 8.230 nan 0.000 0.432 769 K N -0.782 119.426 120.400 -0.319 0.000 2.057 769 K HA -0.154 4.172 4.320 0.009 0.000 0.207 769 K C 2.146 178.636 176.600 -0.183 0.000 1.049 769 K CA 1.634 57.598 56.287 -0.538 0.000 0.931 769 K CB -0.322 31.760 32.500 -0.696 0.000 0.714 769 K HN 0.389 nan 8.250 nan 0.000 0.440 770 C N 0.199 119.432 119.300 -0.111 0.000 2.450 770 C HA -0.068 4.398 4.460 0.009 0.000 0.279 770 C C 2.799 177.813 174.990 0.040 0.000 1.335 770 C CA 0.044 59.054 59.018 -0.013 0.000 1.749 770 C CB -0.706 27.045 27.740 0.018 0.000 1.963 770 C HN 0.581 nan 8.230 nan 0.000 0.501 771 C N 0.348 119.660 119.300 0.020 0.000 2.448 771 C HA 0.047 4.513 4.460 0.009 0.000 0.280 771 C C 1.966 176.977 174.990 0.036 0.000 1.398 771 C CA 0.802 59.859 59.018 0.064 0.000 1.774 771 C CB -1.301 26.471 27.740 0.053 0.000 1.888 771 C HN 0.597 nan 8.230 nan 0.000 0.519 772 L N 0.230 121.445 121.223 -0.014 0.000 2.741 772 L HA 0.149 4.495 4.340 0.009 0.000 0.237 772 L C 0.376 177.386 176.870 0.233 0.000 1.178 772 L CA 0.159 54.934 54.840 -0.107 0.000 0.973 772 L CB -0.376 41.563 42.059 -0.199 0.000 1.255 772 L HN 0.237 nan 8.230 nan 0.000 0.498 773 K N 0.808 121.356 120.400 0.247 0.000 2.416 773 K HA 0.102 4.428 4.320 0.009 0.000 0.283 773 K C 0.812 177.638 176.600 0.377 0.000 1.037 773 K CA -0.161 56.280 56.287 0.255 0.000 0.995 773 K CB 0.946 33.541 32.500 0.159 0.000 0.938 773 K HN 0.142 nan 8.250 nan 0.000 0.475 774 R N 1.019 121.730 120.500 0.351 0.000 2.193 774 R HA -0.120 4.226 4.340 0.009 0.000 0.229 774 R C 0.348 176.713 176.300 0.107 0.000 1.110 774 R CA 0.880 57.127 56.100 0.244 0.000 0.988 774 R CB -0.003 30.404 30.300 0.179 0.000 0.871 774 R HN 0.533 nan 8.270 nan 0.000 0.458 775 D N 0.526 120.996 120.400 0.116 0.000 2.347 775 D HA 0.068 4.713 4.640 0.009 0.000 0.235 775 D C -1.544 174.805 176.300 0.082 0.000 1.149 775 D CA -2.674 51.368 54.000 0.070 0.000 0.850 775 D CB 1.415 42.252 40.800 0.062 0.000 1.061 775 D HN -0.109 nan 8.370 nan 0.000 0.487 776 P HA -0.192 nan 4.420 nan 0.000 0.217 776 P C 0.916 178.253 177.300 0.063 0.000 1.148 776 P CA 1.072 64.213 63.100 0.068 0.000 0.828 776 P CB 0.464 32.181 31.700 0.029 0.000 0.783 777 K N -0.780 119.648 120.400 0.047 0.000 2.217 777 K HA -0.074 4.252 4.320 0.009 0.000 0.202 777 K C 2.327 178.958 176.600 0.052 0.000 1.051 777 K CA 0.853 57.165 56.287 0.042 0.000 0.952 777 K CB -0.034 32.483 32.500 0.029 0.000 0.736 777 K HN 0.139 nan 8.250 nan 0.000 0.453 778 Q N 0.294 120.132 119.800 0.064 0.000 2.302 778 Q HA 0.011 4.357 4.340 0.009 0.000 0.202 778 Q C 0.544 176.594 176.000 0.084 0.000 0.936 778 Q CA 0.287 56.131 55.803 0.068 0.000 0.886 778 Q CB 0.140 28.921 28.738 0.070 0.000 0.986 778 Q HN 0.173 nan 8.270 nan 0.000 0.487 779 R N 1.314 121.879 120.500 0.108 0.000 2.585 779 R HA 0.032 4.377 4.340 0.009 0.000 0.275 779 R C 0.341 176.709 176.300 0.113 0.000 1.018 779 R CA -0.034 56.146 56.100 0.133 0.000 1.072 779 R CB 0.130 30.538 30.300 0.180 0.000 0.953 779 R HN 0.127 nan 8.270 nan 0.000 0.419 780 I N 2.763 123.401 120.570 0.113 0.000 2.993 780 I HA -0.072 4.104 4.170 0.009 0.000 0.286 780 I C 0.277 176.463 176.117 0.115 0.000 1.215 780 I CA 0.595 61.959 61.300 0.108 0.000 1.393 780 I CB 0.730 38.798 38.000 0.114 0.000 1.371 780 I HN 0.871 nan 8.210 nan 0.000 0.602 781 S N 6.119 121.880 115.700 0.102 0.000 2.747 781 S HA 0.377 4.853 4.470 0.009 0.000 0.300 781 S C 1.114 175.768 174.600 0.089 0.000 1.121 781 S CA -0.900 57.361 58.200 0.102 0.000 0.995 781 S CB 1.512 64.764 63.200 0.086 0.000 1.113 781 S HN 0.541 nan 8.310 nan 0.000 0.547 782 I N 0.985 121.609 120.570 0.090 0.000 2.179 782 I HA -0.009 4.166 4.170 0.009 0.000 0.242 782 I C -0.772 175.304 176.117 -0.067 0.000 1.088 782 I CA 0.727 62.034 61.300 0.012 0.000 1.357 782 I CB -2.971 35.054 38.000 0.042 0.000 1.051 782 I HN 0.503 nan 8.210 nan 0.000 0.409 783 P HA -0.152 nan 4.420 nan 0.000 0.215 783 P C 1.543 178.829 177.300 -0.024 0.000 1.153 783 P CA 1.467 64.519 63.100 -0.079 0.000 0.853 783 P CB -0.028 31.672 31.700 0.001 0.000 0.788 784 E N -0.634 119.584 120.200 0.029 0.000 2.110 784 E HA -0.134 4.221 4.350 0.009 0.000 0.193 784 E C 1.994 178.658 176.600 0.108 0.000 0.988 784 E CA 0.846 57.285 56.400 0.065 0.000 0.804 784 E CB -0.660 29.090 29.700 0.084 0.000 0.745 784 E HN 0.248 nan 8.360 nan 0.000 0.458 785 L N 0.597 121.879 121.223 0.099 0.000 2.141 785 L HA -0.147 4.199 4.340 0.009 0.000 0.209 785 L C 2.234 179.179 176.870 0.125 0.000 1.094 785 L CA 0.716 55.648 54.840 0.153 0.000 0.763 785 L CB -0.171 41.962 42.059 0.125 0.000 0.908 785 L HN 0.171 nan 8.230 nan 0.000 0.437 786 L N -0.670 120.554 121.223 0.002 0.000 2.465 786 L HA -0.061 4.285 4.340 0.009 0.000 0.224 786 L C 2.116 178.998 176.870 0.021 0.000 1.145 786 L CA 0.508 55.324 54.840 -0.040 0.000 0.834 786 L CB -0.392 41.567 42.059 -0.166 0.000 0.944 786 L HN 0.207 nan 8.230 nan 0.000 0.451 787 A N -2.573 120.283 122.820 0.060 0.000 2.431 787 A HA 0.045 4.371 4.320 0.009 0.000 0.239 787 A C 0.730 178.372 177.584 0.097 0.000 1.230 787 A CA -0.271 51.800 52.037 0.057 0.000 0.928 787 A CB -0.225 18.794 19.000 0.031 0.000 1.006 787 A HN 0.259 nan 8.150 nan 0.000 0.520 788 H N 0.910 120.025 119.070 0.074 0.000 2.732 788 H HA 0.143 4.704 4.556 0.009 0.000 0.351 788 H C -1.838 173.556 175.328 0.111 0.000 1.090 788 H CA -1.285 54.825 56.048 0.103 0.000 1.431 788 H CB 1.291 31.146 29.762 0.154 0.000 1.447 788 H HN -0.028 nan 8.280 nan 0.000 0.582 789 P HA -0.245 nan 4.420 nan 0.000 0.217 789 P C 1.199 178.659 177.300 0.265 0.000 1.158 789 P CA 1.629 64.748 63.100 0.031 0.000 0.887 789 P CB -0.274 31.354 31.700 -0.120 0.000 0.792 790 Y N -0.110 120.459 120.300 0.448 0.000 2.241 790 Y HA -0.205 4.351 4.550 0.010 0.000 0.286 790 Y C 1.882 177.890 175.900 0.181 0.000 1.166 790 Y CA 1.406 59.648 58.100 0.236 0.000 1.203 790 Y CB -0.745 37.766 38.460 0.086 0.000 0.977 790 Y HN -0.222 nan 8.280 nan 0.000 0.529 791 V N -0.639 119.397 119.914 0.203 0.000 3.125 791 V HA -0.086 4.040 4.120 0.009 0.000 0.249 791 V C 1.891 178.008 176.094 0.039 0.000 1.113 791 V CA 1.086 63.433 62.300 0.078 0.000 1.106 791 V CB 0.121 32.057 31.823 0.188 0.000 0.768 791 V HN 0.263 nan 8.190 nan 0.000 0.468 792 Q N -0.422 119.419 119.800 0.069 0.000 2.178 792 Q HA 0.201 4.547 4.340 0.009 0.000 0.195 792 Q C 0.893 176.907 176.000 0.023 0.000 0.960 792 Q CA 0.566 56.392 55.803 0.038 0.000 0.843 792 Q CB 0.035 28.796 28.738 0.038 0.000 0.927 792 Q HN 0.328 nan 8.270 nan 0.000 0.487 793 I N 2.488 123.074 120.570 0.027 0.000 2.683 793 I HA -0.056 4.120 4.170 0.009 0.000 0.286 793 I C 0.692 176.818 176.117 0.015 0.000 1.175 793 I CA 0.395 61.708 61.300 0.021 0.000 1.429 793 I CB -0.219 37.797 38.000 0.027 0.000 1.371 793 I HN 0.215 nan 8.210 nan 0.000 0.569 794 Q N 5.168 124.980 119.800 0.019 0.000 2.322 794 Q HA 0.351 4.697 4.340 0.009 0.000 0.256 794 Q C -1.059 174.961 176.000 0.032 0.000 0.960 794 Q CA -0.075 55.744 55.803 0.027 0.000 0.934 794 Q CB 0.691 29.447 28.738 0.031 0.000 1.200 794 Q HN 0.723 nan 8.270 nan 0.000 0.435 795 T N 4.104 118.682 114.554 0.041 0.000 3.233 795 T HA 0.061 4.416 4.350 0.009 0.000 0.324 795 T C -0.589 174.157 174.700 0.076 0.000 0.992 795 T CA -0.623 61.507 62.100 0.050 0.000 1.414 795 T CB 0.014 68.906 68.868 0.040 0.000 0.935 795 T HN 0.621 nan 8.240 nan 0.000 0.544 796 H N 0.000 119.049 119.070 -0.036 0.000 2.539 796 H HA 0.000 4.562 4.556 0.010 0.000 0.296 796 H CA 0.000 55.981 56.048 -0.112 0.000 1.023 796 H CB 0.000 29.597 29.762 -0.274 0.000 1.292 796 H HN 0.000 nan 8.280 nan 0.000 0.496