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 3h9f_1_A DATA FIRST_RESID 515 DATA SEQUENCE FQSMSVKGRI YSILKQIGSG GSSKVFQVLN EKKQIYAIKY VNLEEADNQT DATA SEQUENCE LDSYRNEIAY LNKLQQHSDK IIRLYDYEIT DQYIYMVMEC GNIDLNSWLK DATA SEQUENCE KKKSIDPWER KSYWKNMLEA VHTIHQHGIV HSDLKPANFL IVDGMLKLID DATA SEQUENCE FGIANQMQPD XXXXXXXXXX GTVNYMPPEA IKDMXXXXXX XXXXSKISPK DATA SEQUENCE SDVWSLGCIL YYMTYGKTPF QQIINQISKL HAIIDPNHEI EFPDIPEKDL DATA SEQUENCE QDVLKCCLKR DPKQRISIPE LLAHPYVQIQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 515 F C 0.000 175.761 175.800 -0.065 0.000 0.967 515 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 515 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 516 Q N 0.266 120.008 119.800 -0.098 0.000 2.576 516 Q HA 0.827 5.165 4.340 -0.003 0.000 0.249 516 Q C 0.019 175.933 176.000 -0.143 0.000 1.041 516 Q CA -0.081 55.645 55.803 -0.128 0.000 0.928 516 Q CB 1.913 30.547 28.738 -0.173 0.000 1.302 516 Q HN 1.460 nan 8.270 nan 0.000 0.504 517 S N -0.920 114.685 115.700 -0.159 0.000 2.625 517 S HA 0.859 5.327 4.470 -0.003 0.000 0.271 517 S C -0.930 173.563 174.600 -0.177 0.000 1.161 517 S CA -0.942 57.172 58.200 -0.144 0.000 0.820 517 S CB 1.322 64.465 63.200 -0.095 0.000 1.137 517 S HN 0.639 nan 8.310 nan 0.000 0.470 518 M N 1.104 120.619 119.600 -0.142 0.000 2.465 518 M HA 0.526 5.004 4.480 -0.003 0.000 0.284 518 M C -1.121 175.158 176.300 -0.035 0.000 1.212 518 M CA -0.553 54.642 55.300 -0.175 0.000 0.910 518 M CB 2.545 34.925 32.600 -0.367 0.000 1.725 518 M HN 0.625 nan 8.290 nan 0.000 0.477 519 S N 1.621 117.317 115.700 -0.007 0.000 2.438 519 S HA 0.700 5.168 4.470 -0.003 0.000 0.316 519 S C -1.173 173.553 174.600 0.210 0.000 1.084 519 S CA -0.558 57.699 58.200 0.094 0.000 1.107 519 S CB 0.640 63.883 63.200 0.071 0.000 0.981 519 S HN 0.467 nan 8.310 nan 0.000 0.466 520 V N 6.966 127.046 119.914 0.276 0.000 2.378 520 V HA 0.506 4.624 4.120 -0.003 0.000 0.288 520 V C -0.131 176.090 176.094 0.211 0.000 1.016 520 V CA -0.971 61.509 62.300 0.299 0.000 0.840 520 V CB 1.391 33.374 31.823 0.267 0.000 0.994 520 V HN 0.945 nan 8.190 nan 0.000 0.431 521 K N 4.199 124.689 120.400 0.150 0.000 3.689 521 K HA -0.261 4.057 4.320 -0.003 0.000 0.276 521 K C 1.274 177.907 176.600 0.055 0.000 0.932 521 K CA 0.859 57.189 56.287 0.073 0.000 0.758 521 K CB -1.403 31.116 32.500 0.031 0.000 1.500 521 K HN 1.620 nan 8.250 nan 0.000 0.448 522 G N -0.055 108.776 108.800 0.053 0.000 2.435 522 G HA2 -0.393 3.566 3.960 -0.003 0.000 0.245 522 G HA3 -0.393 3.566 3.960 -0.003 0.000 0.245 522 G C 0.221 175.110 174.900 -0.018 0.000 1.073 522 G CA 0.748 45.858 45.100 0.016 0.000 0.638 522 G HN 0.465 nan 8.290 nan 0.000 0.521 523 R N 0.375 120.861 120.500 -0.023 0.000 2.357 523 R HA 0.595 4.934 4.340 -0.003 0.000 0.296 523 R C 0.270 176.418 176.300 -0.252 0.000 1.052 523 R CA -0.471 55.530 56.100 -0.165 0.000 0.988 523 R CB 0.949 31.120 30.300 -0.214 0.000 1.025 523 R HN 0.335 nan 8.270 nan 0.000 0.469 524 I N 3.393 123.749 120.570 -0.356 0.000 2.365 524 I HA 0.213 4.381 4.170 -0.003 0.000 0.291 524 I C -0.634 175.169 176.117 -0.523 0.000 1.004 524 I CA -0.431 60.700 61.300 -0.282 0.000 1.311 524 I CB 0.615 38.510 38.000 -0.175 0.000 1.401 524 I HN 0.406 nan 8.210 nan 0.000 0.491 525 Y N 3.259 123.505 120.300 -0.091 0.000 2.391 525 Y HA 0.331 4.879 4.550 -0.003 0.000 0.341 525 Y C 0.230 176.064 175.900 -0.109 0.000 0.965 525 Y CA -0.887 57.161 58.100 -0.087 0.000 1.067 525 Y CB 2.102 40.507 38.460 -0.091 0.000 1.199 525 Y HN 0.521 nan 8.280 nan 0.000 0.450 526 S N 3.055 118.783 115.700 0.047 0.000 2.480 526 S HA 0.647 5.115 4.470 -0.003 0.000 0.286 526 S C -0.577 174.012 174.600 -0.017 0.000 1.180 526 S CA -0.733 57.456 58.200 -0.018 0.000 1.075 526 S CB 0.600 63.785 63.200 -0.025 0.000 0.996 526 S HN 0.571 nan 8.310 nan 0.000 0.487 527 I N 3.943 124.458 120.570 -0.093 0.000 2.396 527 I HA 0.106 4.274 4.170 -0.003 0.000 0.289 527 I C 1.060 177.158 176.117 -0.033 0.000 1.056 527 I CA -0.376 60.858 61.300 -0.111 0.000 1.365 527 I CB 0.653 38.479 38.000 -0.290 0.000 1.407 527 I HN 0.713 nan 8.210 nan 0.000 0.509 528 L N 6.012 127.250 121.223 0.025 0.000 2.071 528 L HA 0.109 4.447 4.340 -0.003 0.000 0.201 528 L C 0.861 177.766 176.870 0.059 0.000 1.076 528 L CA 0.917 55.780 54.840 0.038 0.000 0.755 528 L CB -0.248 41.839 42.059 0.048 0.000 0.915 528 L HN 0.610 nan 8.230 nan 0.000 0.445 529 K N -0.102 120.363 120.400 0.108 0.000 2.568 529 K HA 0.195 4.513 4.320 -0.003 0.000 0.273 529 K C -1.345 175.385 176.600 0.217 0.000 0.951 529 K CA -0.687 55.678 56.287 0.130 0.000 0.854 529 K CB 1.889 34.436 32.500 0.079 0.000 1.424 529 K HN -0.125 nan 8.250 nan 0.000 0.427 530 Q N 2.854 122.777 119.800 0.205 0.000 2.293 530 Q HA 0.165 4.503 4.340 -0.003 0.000 0.263 530 Q C 0.253 176.247 176.000 -0.010 0.000 1.002 530 Q CA -0.035 55.808 55.803 0.066 0.000 0.910 530 Q CB 0.692 29.435 28.738 0.009 0.000 1.185 530 Q HN 0.713 nan 8.270 nan 0.000 0.401 531 I N 2.388 122.924 120.570 -0.056 0.000 2.494 531 I HA 0.191 4.360 4.170 -0.003 0.000 0.250 531 I C 1.039 177.126 176.117 -0.050 0.000 1.112 531 I CA 0.761 62.043 61.300 -0.029 0.000 1.438 531 I CB 0.438 38.426 38.000 -0.019 0.000 1.111 531 I HN 0.719 nan 8.210 nan 0.000 0.431 532 G N -0.542 108.194 108.800 -0.107 0.000 2.550 532 G HA2 0.554 4.512 3.960 -0.003 0.000 0.293 532 G HA3 0.554 4.512 3.960 -0.003 0.000 0.293 532 G C -1.477 173.351 174.900 -0.121 0.000 1.402 532 G CA 0.126 45.176 45.100 -0.083 0.000 0.784 532 G HN 0.158 nan 8.290 nan 0.000 0.482 533 S N -1.849 113.808 115.700 -0.071 0.000 2.611 533 S HA 0.906 5.374 4.470 -0.003 0.000 0.268 533 S C 0.019 174.605 174.600 -0.022 0.000 1.156 533 S CA 0.332 58.496 58.200 -0.061 0.000 0.817 533 S CB 1.450 64.616 63.200 -0.057 0.000 1.122 533 S HN 2.202 nan 8.310 nan 0.000 0.466 534 G N -0.319 108.475 108.800 -0.009 0.000 3.265 534 G HA2 0.802 4.760 3.960 -0.003 0.000 0.171 534 G HA3 0.802 4.760 3.960 -0.003 0.000 0.171 534 G C -0.155 174.758 174.900 0.022 0.000 1.110 534 G CA -0.391 44.715 45.100 0.010 0.000 0.855 534 G HN 1.658 nan 8.290 nan 0.000 0.658 535 G N -1.297 107.524 108.800 0.035 0.000 2.711 535 G HA2 0.616 4.574 3.960 -0.003 0.000 0.288 535 G HA3 0.616 4.574 3.960 -0.003 0.000 0.288 535 G C -0.322 174.617 174.900 0.066 0.000 1.451 535 G CA 0.871 45.998 45.100 0.044 0.000 1.186 535 G HN 1.332 nan 8.290 nan 0.000 0.560 536 S N 0.837 116.561 115.700 0.040 0.000 2.738 536 S HA 0.667 5.135 4.470 -0.003 0.000 0.227 536 S C 0.647 175.224 174.600 -0.038 0.000 1.311 536 S CA -0.373 57.836 58.200 0.015 0.000 1.249 536 S CB 0.089 63.297 63.200 0.014 0.000 1.030 536 S HN 0.473 nan 8.310 nan 0.000 0.512 537 S N 0.848 116.530 115.700 -0.030 0.000 2.593 537 S HA 0.737 5.205 4.470 -0.003 0.000 0.297 537 S C -0.215 174.387 174.600 0.003 0.000 1.112 537 S CA -0.570 57.599 58.200 -0.052 0.000 1.043 537 S CB 1.496 64.644 63.200 -0.087 0.000 1.054 537 S HN 0.566 nan 8.310 nan 0.000 0.516 538 K N 1.086 121.495 120.400 0.016 0.000 2.502 538 K HA 0.634 4.952 4.320 -0.003 0.000 0.257 538 K C -1.712 174.709 176.600 -0.298 0.000 0.938 538 K CA -0.685 55.501 56.287 -0.168 0.000 0.819 538 K CB 2.172 34.531 32.500 -0.235 0.000 1.333 538 K HN 0.332 nan 8.250 nan 0.000 0.434 539 V N 3.000 122.664 119.914 -0.417 0.000 2.495 539 V HA 0.552 4.670 4.120 -0.003 0.000 0.298 539 V C -1.043 174.775 176.094 -0.459 0.000 1.031 539 V CA -0.782 61.331 62.300 -0.311 0.000 0.871 539 V CB 0.903 32.650 31.823 -0.126 0.000 0.988 539 V HN 0.545 nan 8.190 nan 0.000 0.432 540 F N 1.731 121.688 119.950 0.011 0.000 2.538 540 F HA 0.564 5.090 4.527 -0.003 0.000 0.325 540 F C 0.215 176.019 175.800 0.006 0.000 1.066 540 F CA -0.660 57.337 58.000 -0.005 0.000 0.946 540 F CB 1.862 40.840 39.000 -0.037 0.000 1.199 540 F HN 0.395 nan 8.300 nan 0.000 0.473 541 Q N 2.690 122.625 119.800 0.226 0.000 2.290 541 Q HA 0.675 5.013 4.340 -0.003 0.000 0.259 541 Q C -1.270 174.811 176.000 0.134 0.000 0.941 541 Q CA -0.620 55.267 55.803 0.140 0.000 0.912 541 Q CB 1.601 30.396 28.738 0.096 0.000 1.244 541 Q HN 0.693 nan 8.270 nan 0.000 0.441 542 V N 1.245 121.234 119.914 0.125 0.000 3.167 542 V HA 0.708 4.826 4.120 -0.003 0.000 0.310 542 V C -1.199 174.994 176.094 0.165 0.000 1.207 542 V CA -1.067 61.304 62.300 0.119 0.000 1.059 542 V CB 2.002 33.888 31.823 0.105 0.000 1.079 542 V HN 0.750 nan 8.190 nan 0.000 0.446 543 L N 2.075 123.402 121.223 0.174 0.000 2.370 543 L HA 0.611 4.949 4.340 -0.003 0.000 0.266 543 L C -0.356 176.645 176.870 0.218 0.000 1.002 543 L CA -0.690 54.262 54.840 0.186 0.000 0.818 543 L CB 2.199 44.311 42.059 0.088 0.000 1.325 543 L HN 1.036 nan 8.230 nan 0.000 0.418 544 N N 0.631 119.455 118.700 0.207 0.000 2.476 544 N HA 0.073 4.812 4.740 -0.003 0.000 0.287 544 N C 0.708 176.150 175.510 -0.113 0.000 1.262 544 N CA -0.603 52.418 53.050 -0.048 0.000 0.980 544 N CB 0.247 38.723 38.487 -0.019 0.000 1.163 544 N HN 0.645 nan 8.380 nan 0.000 0.592 545 E N -2.023 118.053 120.200 -0.208 0.000 2.204 545 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 545 E C 0.968 177.527 176.600 -0.068 0.000 0.990 545 E CA 1.952 58.270 56.400 -0.136 0.000 0.821 545 E CB -0.772 28.837 29.700 -0.152 0.000 0.750 545 E HN 0.737 nan 8.360 nan 0.000 0.477 546 K N 1.461 121.836 120.400 -0.041 0.000 2.476 546 K HA 0.134 4.452 4.320 -0.003 0.000 0.196 546 K C 0.948 177.556 176.600 0.014 0.000 1.025 546 K CA 0.497 56.779 56.287 -0.008 0.000 1.138 546 K CB -0.612 31.892 32.500 0.007 0.000 0.860 546 K HN 0.120 nan 8.250 nan 0.000 0.515 547 K N 0.344 120.754 120.400 0.016 0.000 3.117 547 K HA -0.164 4.154 4.320 -0.003 0.000 0.269 547 K C -0.330 176.297 176.600 0.044 0.000 1.098 547 K CA 1.369 57.672 56.287 0.027 0.000 0.785 547 K CB -2.768 29.737 32.500 0.009 0.000 1.242 547 K HN 0.926 nan 8.250 nan 0.000 0.491 548 Q N -1.073 118.781 119.800 0.090 0.000 2.257 548 Q HA 0.615 4.954 4.340 -0.003 0.000 0.262 548 Q C 0.156 176.213 176.000 0.094 0.000 0.997 548 Q CA -0.809 55.041 55.803 0.079 0.000 0.873 548 Q CB 2.113 30.933 28.738 0.137 0.000 1.312 548 Q HN 0.484 nan 8.270 nan 0.000 0.450 549 I N 2.149 122.647 120.570 -0.119 0.000 2.342 549 I HA 0.252 4.421 4.170 -0.003 0.000 0.291 549 I C -1.386 174.502 176.117 -0.380 0.000 1.010 549 I CA -0.046 61.180 61.300 -0.122 0.000 1.308 549 I CB 0.225 38.153 38.000 -0.119 0.000 1.400 549 I HN 0.573 nan 8.210 nan 0.000 0.488 550 Y N 5.066 125.389 120.300 0.038 0.000 2.705 550 Y HA 0.756 5.305 4.550 -0.003 0.000 0.332 550 Y C -0.062 175.859 175.900 0.034 0.000 1.157 550 Y CA -0.821 57.294 58.100 0.026 0.000 1.091 550 Y CB 1.587 40.035 38.460 -0.019 0.000 1.301 550 Y HN 0.484 nan 8.280 nan 0.000 0.488 551 A N 0.989 123.943 122.820 0.224 0.000 2.356 551 A HA 0.861 5.179 4.320 -0.003 0.000 0.323 551 A C -1.432 176.217 177.584 0.109 0.000 1.119 551 A CA -0.647 51.478 52.037 0.146 0.000 0.790 551 A CB 0.800 19.872 19.000 0.120 0.000 1.273 551 A HN 0.607 nan 8.150 nan 0.000 0.452 552 I N 1.383 122.020 120.570 0.112 0.000 2.447 552 I HA 0.317 4.485 4.170 -0.003 0.000 0.287 552 I C -0.233 175.991 176.117 0.179 0.000 1.023 552 I CA -0.475 60.882 61.300 0.095 0.000 1.083 552 I CB 2.082 40.094 38.000 0.019 0.000 1.245 552 I HN 0.732 nan 8.210 nan 0.000 0.434 553 K N 6.402 126.887 120.400 0.141 0.000 2.183 553 K HA 0.328 4.646 4.320 -0.003 0.000 0.274 553 K C -1.585 175.154 176.600 0.232 0.000 1.009 553 K CA -0.409 55.952 56.287 0.123 0.000 0.888 553 K CB 1.227 33.753 32.500 0.044 0.000 1.078 553 K HN 0.501 nan 8.250 nan 0.000 0.459 554 Y N 3.942 124.309 120.300 0.112 0.000 2.341 554 Y HA 0.456 5.004 4.550 -0.003 0.000 0.338 554 Y C -1.613 174.334 175.900 0.079 0.000 0.965 554 Y CA -0.795 57.438 58.100 0.222 0.000 1.108 554 Y CB 1.303 39.957 38.460 0.324 0.000 1.180 554 Y HN 0.228 nan 8.280 nan 0.000 0.458 555 V N 6.149 125.734 119.914 -0.548 0.000 2.495 555 V HA 0.302 4.420 4.120 -0.003 0.000 0.298 555 V C -0.637 174.968 176.094 -0.814 0.000 1.031 555 V CA -1.055 60.860 62.300 -0.641 0.000 0.871 555 V CB 1.598 33.042 31.823 -0.630 0.000 0.988 555 V HN 0.809 nan 8.190 nan 0.000 0.432 556 N N 4.003 122.333 118.700 -0.616 0.000 2.414 556 N HA 0.347 5.085 4.740 -0.003 0.000 0.256 556 N C 0.426 175.848 175.510 -0.146 0.000 1.029 556 N CA -0.273 52.593 53.050 -0.306 0.000 0.948 556 N CB 1.297 39.764 38.487 -0.034 0.000 1.102 556 N HN 0.672 nan 8.380 nan 0.000 0.496 557 L N 2.474 123.636 121.223 -0.100 0.000 2.558 557 L HA 0.137 4.475 4.340 -0.003 0.000 0.225 557 L C 1.534 178.406 176.870 0.003 0.000 1.128 557 L CA 0.162 54.978 54.840 -0.040 0.000 0.868 557 L CB -0.067 41.960 42.059 -0.054 0.000 1.006 557 L HN 0.549 nan 8.230 nan 0.000 0.454 558 E N 0.839 121.049 120.200 0.016 0.000 2.301 558 E HA -0.289 4.060 4.350 -0.003 0.000 0.202 558 E C 1.383 177.999 176.600 0.027 0.000 1.017 558 E CA 1.372 57.790 56.400 0.030 0.000 0.831 558 E CB 0.073 29.803 29.700 0.050 0.000 0.742 558 E HN 0.475 nan 8.360 nan 0.000 0.491 559 E N -0.951 119.267 120.200 0.030 0.000 2.676 559 E HA 0.213 4.561 4.350 -0.003 0.000 0.222 559 E C -0.755 175.863 176.600 0.031 0.000 0.968 559 E CA -0.241 56.177 56.400 0.029 0.000 1.090 559 E CB 0.839 30.558 29.700 0.032 0.000 1.066 559 E HN 0.107 nan 8.360 nan 0.000 0.496 560 A N 2.330 125.175 122.820 0.042 0.000 2.454 560 A HA 0.109 4.427 4.320 -0.003 0.000 0.260 560 A C 0.038 177.632 177.584 0.017 0.000 1.106 560 A CA -0.469 51.600 52.037 0.053 0.000 0.780 560 A CB 0.128 19.198 19.000 0.116 0.000 1.044 560 A HN 0.290 nan 8.150 nan 0.000 0.498 561 D N 2.838 123.235 120.400 -0.004 0.000 2.344 561 D HA 0.001 4.639 4.640 -0.003 0.000 0.244 561 D C 0.485 176.765 176.300 -0.034 0.000 1.134 561 D CA -0.572 53.416 54.000 -0.020 0.000 0.930 561 D CB 0.391 41.175 40.800 -0.027 0.000 1.175 561 D HN 0.384 nan 8.370 nan 0.000 0.437 562 N N 0.900 119.581 118.700 -0.033 0.000 2.049 562 N HA -0.308 4.430 4.740 -0.003 0.000 0.198 562 N C 2.076 177.549 175.510 -0.061 0.000 1.030 562 N CA 3.052 56.079 53.050 -0.039 0.000 0.870 562 N CB -1.224 37.244 38.487 -0.033 0.000 1.045 562 N HN 0.789 nan 8.380 nan 0.000 0.434 563 Q N 0.352 120.111 119.800 -0.068 0.000 2.112 563 Q HA -0.148 4.191 4.340 -0.003 0.000 0.206 563 Q C 2.319 178.231 176.000 -0.148 0.000 0.987 563 Q CA 2.274 58.022 55.803 -0.091 0.000 0.858 563 Q CB -1.655 27.035 28.738 -0.080 0.000 0.905 563 Q HN 0.604 nan 8.270 nan 0.000 0.420 564 T N 0.714 115.167 114.554 -0.169 0.000 2.851 564 T HA 0.065 4.413 4.350 -0.003 0.000 0.262 564 T C 2.069 176.554 174.700 -0.358 0.000 1.043 564 T CA 0.956 62.863 62.100 -0.320 0.000 1.140 564 T CB -0.234 68.485 68.868 -0.249 0.000 0.872 564 T HN 0.438 nan 8.240 nan 0.000 0.446 565 L N 1.224 122.375 121.223 -0.121 0.000 1.990 565 L HA -0.198 4.140 4.340 -0.003 0.000 0.213 565 L C 2.581 179.420 176.870 -0.052 0.000 1.072 565 L CA 1.496 56.330 54.840 -0.009 0.000 0.755 565 L CB -0.602 41.458 42.059 0.000 0.000 0.889 565 L HN 0.216 nan 8.230 nan 0.000 0.432 566 D N -0.547 119.803 120.400 -0.083 0.000 2.133 566 D HA -0.189 4.449 4.640 -0.003 0.000 0.195 566 D C 2.332 178.570 176.300 -0.104 0.000 0.997 566 D CA 1.808 55.763 54.000 -0.076 0.000 0.840 566 D CB -0.147 40.612 40.800 -0.068 0.000 0.947 566 D HN 0.413 nan 8.370 nan 0.000 0.452 567 S N 0.123 115.705 115.700 -0.197 0.000 2.359 567 S HA -0.225 4.244 4.470 -0.003 0.000 0.224 567 S C 2.156 176.642 174.600 -0.189 0.000 1.035 567 S CA 0.899 58.955 58.200 -0.240 0.000 1.018 567 S CB -0.837 62.141 63.200 -0.370 0.000 0.876 567 S HN 0.208 nan 8.310 nan 0.000 0.448 568 Y N 2.088 122.333 120.300 -0.093 0.000 2.293 568 Y HA 0.175 4.724 4.550 -0.002 0.000 0.291 568 Y C 2.777 178.605 175.900 -0.119 0.000 1.137 568 Y CA 0.602 58.634 58.100 -0.112 0.000 1.202 568 Y CB -0.600 37.797 38.460 -0.105 0.000 0.990 568 Y HN 0.236 nan 8.280 nan 0.000 0.537 569 R N -0.071 120.454 120.500 0.042 0.000 2.075 569 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 569 R C 2.182 178.453 176.300 -0.049 0.000 1.126 569 R CA 1.221 57.306 56.100 -0.025 0.000 0.963 569 R CB -0.428 29.854 30.300 -0.029 0.000 0.858 569 R HN 0.374 nan 8.270 nan 0.000 0.435 570 N N 0.565 119.248 118.700 -0.029 0.000 2.084 570 N HA -0.221 4.517 4.740 -0.003 0.000 0.190 570 N C 2.036 177.577 175.510 0.051 0.000 1.030 570 N CA 2.053 55.112 53.050 0.016 0.000 0.849 570 N CB 0.107 38.627 38.487 0.056 0.000 1.012 570 N HN 0.379 nan 8.380 nan 0.000 0.423 571 E N 1.794 121.982 120.200 -0.020 0.000 2.023 571 E HA -0.160 4.188 4.350 -0.003 0.000 0.196 571 E C 2.126 178.677 176.600 -0.080 0.000 1.003 571 E CA 1.541 57.882 56.400 -0.098 0.000 0.809 571 E CB -1.049 28.530 29.700 -0.202 0.000 0.755 571 E HN 0.499 nan 8.360 nan 0.000 0.449 572 I N 0.824 121.318 120.570 -0.126 0.000 2.185 572 I HA -0.289 3.880 4.170 -0.003 0.000 0.246 572 I C 3.046 179.045 176.117 -0.197 0.000 1.088 572 I CA 1.439 62.605 61.300 -0.224 0.000 1.347 572 I CB -0.359 37.425 38.000 -0.360 0.000 1.041 572 I HN 0.429 nan 8.210 nan 0.000 0.415 573 A N 0.114 122.841 122.820 -0.154 0.000 1.858 573 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 573 A C 2.209 179.707 177.584 -0.143 0.000 1.190 573 A CA 1.586 53.524 52.037 -0.166 0.000 0.617 573 A CB -1.123 17.750 19.000 -0.212 0.000 0.827 573 A HN 0.399 nan 8.150 nan 0.000 0.443 574 Y N -1.168 119.115 120.300 -0.028 0.000 2.114 574 Y HA -0.185 4.364 4.550 -0.003 0.000 0.284 574 Y C 2.333 178.272 175.900 0.065 0.000 1.143 574 Y CA 1.225 59.345 58.100 0.034 0.000 1.135 574 Y CB -0.271 38.268 38.460 0.132 0.000 0.980 574 Y HN 0.281 nan 8.280 nan 0.000 0.499 575 L N 0.736 122.097 121.223 0.230 0.000 2.089 575 L HA -0.310 4.028 4.340 -0.003 0.000 0.213 575 L C 1.774 178.680 176.870 0.060 0.000 1.079 575 L CA 1.778 56.712 54.840 0.157 0.000 0.758 575 L CB -1.189 40.899 42.059 0.047 0.000 0.891 575 L HN 0.220 nan 8.230 nan 0.000 0.433 576 N N -1.102 117.600 118.700 0.003 0.000 2.084 576 N HA -0.186 4.553 4.740 -0.003 0.000 0.190 576 N C 2.039 177.550 175.510 0.001 0.000 1.030 576 N CA 1.447 54.496 53.050 -0.003 0.000 0.849 576 N CB -0.098 38.379 38.487 -0.017 0.000 1.012 576 N HN 0.136 nan 8.380 nan 0.000 0.423 577 K N 0.318 120.710 120.400 -0.014 0.000 2.057 577 K HA 0.089 4.408 4.320 -0.003 0.000 0.206 577 K C 2.071 178.683 176.600 0.020 0.000 1.050 577 K CA 0.752 57.024 56.287 -0.025 0.000 0.935 577 K CB -0.744 31.691 32.500 -0.108 0.000 0.715 577 K HN 0.304 nan 8.250 nan 0.000 0.439 578 L N 1.047 122.281 121.223 0.017 0.000 2.275 578 L HA -0.157 4.181 4.340 -0.003 0.000 0.215 578 L C 2.885 179.794 176.870 0.064 0.000 1.119 578 L CA 1.022 55.885 54.840 0.037 0.000 0.790 578 L CB -0.593 41.480 42.059 0.025 0.000 0.919 578 L HN 0.297 nan 8.230 nan 0.000 0.443 579 Q N 0.124 119.940 119.800 0.027 0.000 2.082 579 Q HA -0.293 4.045 4.340 -0.003 0.000 0.211 579 Q C 2.340 178.325 176.000 -0.026 0.000 1.002 579 Q CA 2.229 58.027 55.803 -0.008 0.000 0.868 579 Q CB -0.814 27.906 28.738 -0.030 0.000 0.931 579 Q HN 0.580 nan 8.270 nan 0.000 0.414 580 Q N -0.441 119.314 119.800 -0.075 0.000 2.226 580 Q HA -0.144 4.194 4.340 -0.003 0.000 0.204 580 Q C 1.617 177.469 176.000 -0.247 0.000 0.975 580 Q CA 1.769 57.448 55.803 -0.206 0.000 0.866 580 Q CB -0.496 28.028 28.738 -0.356 0.000 0.915 580 Q HN 0.754 nan 8.270 nan 0.000 0.440 581 H N -1.181 117.903 119.070 0.025 0.000 2.648 581 H HA 0.474 5.029 4.556 -0.002 0.000 0.265 581 H C 0.303 175.653 175.328 0.037 0.000 0.961 581 H CA 0.619 56.703 56.048 0.060 0.000 1.185 581 H CB 1.015 30.877 29.762 0.167 0.000 1.449 581 H HN 0.215 nan 8.280 nan 0.000 0.523 582 S N 0.327 116.091 115.700 0.106 0.000 2.560 582 S HA 0.064 4.532 4.470 -0.003 0.000 0.283 582 S C -1.169 173.446 174.600 0.025 0.000 1.141 582 S CA -0.867 57.366 58.200 0.056 0.000 0.902 582 S CB 0.759 63.987 63.200 0.046 0.000 1.104 582 S HN 0.387 nan 8.310 nan 0.000 0.454 583 D N 2.628 123.037 120.400 0.016 0.000 2.325 583 D HA 0.187 4.825 4.640 -0.003 0.000 0.234 583 D C 0.541 176.844 176.300 0.006 0.000 1.122 583 D CA -0.107 53.898 54.000 0.009 0.000 0.850 583 D CB 0.247 41.055 40.800 0.014 0.000 0.921 583 D HN 0.274 nan 8.370 nan 0.000 0.513 584 K N 0.668 121.070 120.400 0.002 0.000 2.498 584 K HA 0.218 4.536 4.320 -0.003 0.000 0.207 584 K C -0.035 176.564 176.600 -0.001 0.000 1.033 584 K CA -0.371 55.917 56.287 0.002 0.000 1.138 584 K CB 1.022 33.519 32.500 -0.005 0.000 0.860 584 K HN 0.268 nan 8.250 nan 0.000 0.490 585 I N 1.325 121.890 120.570 -0.009 0.000 2.474 585 I HA 0.312 4.480 4.170 -0.003 0.000 0.294 585 I C 0.603 176.730 176.117 0.017 0.000 1.005 585 I CA -1.604 59.691 61.300 -0.009 0.000 1.113 585 I CB 1.495 39.481 38.000 -0.023 0.000 1.289 585 I HN -0.004 nan 8.210 nan 0.000 0.436 586 I N 5.963 126.556 120.570 0.039 0.000 2.906 586 I HA -0.098 4.071 4.170 -0.003 0.000 0.302 586 I C 0.775 176.892 176.117 -0.001 0.000 1.220 586 I CA 0.285 61.604 61.300 0.032 0.000 1.441 586 I CB 0.180 38.210 38.000 0.051 0.000 1.336 586 I HN 0.524 nan 8.210 nan 0.000 0.565 587 R N 6.639 127.104 120.500 -0.059 0.000 2.438 587 R HA 0.323 4.661 4.340 -0.003 0.000 0.287 587 R C -0.825 175.326 176.300 -0.248 0.000 1.077 587 R CA -0.768 55.206 56.100 -0.210 0.000 1.034 587 R CB 1.046 31.091 30.300 -0.425 0.000 0.993 587 R HN 0.455 nan 8.270 nan 0.000 0.459 588 L N 3.236 124.323 121.223 -0.228 0.000 2.296 588 L HA 0.236 4.574 4.340 -0.003 0.000 0.286 588 L C -0.523 176.241 176.870 -0.178 0.000 1.023 588 L CA 0.001 54.776 54.840 -0.109 0.000 0.812 588 L CB 1.131 43.185 42.059 -0.009 0.000 1.223 588 L HN 0.583 nan 8.230 nan 0.000 0.421 589 Y N 1.432 121.791 120.300 0.099 0.000 2.500 589 Y HA 0.389 4.937 4.550 -0.003 0.000 0.284 589 Y C 0.454 176.400 175.900 0.076 0.000 1.118 589 Y CA -0.175 57.967 58.100 0.070 0.000 1.241 589 Y CB 0.596 39.061 38.460 0.009 0.000 1.171 589 Y HN 0.528 nan 8.280 nan 0.000 0.540 590 D N -2.156 118.396 120.400 0.253 0.000 2.648 590 D HA 0.260 4.898 4.640 -0.003 0.000 0.244 590 D C -1.729 174.721 176.300 0.251 0.000 1.244 590 D CA -0.540 53.553 54.000 0.156 0.000 0.772 590 D CB 1.887 42.734 40.800 0.080 0.000 1.379 590 D HN -0.025 nan 8.370 nan 0.000 0.428 591 Y N -1.315 119.033 120.300 0.079 0.000 2.581 591 Y HA 0.691 5.240 4.550 -0.003 0.000 0.337 591 Y C -1.104 174.851 175.900 0.091 0.000 1.108 591 Y CA -0.962 57.191 58.100 0.089 0.000 1.033 591 Y CB 1.473 39.966 38.460 0.054 0.000 1.318 591 Y HN 0.108 nan 8.280 nan 0.000 0.459 592 E N 2.457 122.807 120.200 0.250 0.000 2.210 592 E HA 0.686 5.034 4.350 -0.003 0.000 0.266 592 E C -1.890 174.769 176.600 0.099 0.000 0.883 592 E CA -1.066 55.425 56.400 0.151 0.000 0.761 592 E CB 2.586 32.434 29.700 0.247 0.000 1.156 592 E HN 0.758 nan 8.360 nan 0.000 0.412 593 I N 3.527 124.085 120.570 -0.020 0.000 2.571 593 I HA 0.410 4.578 4.170 -0.003 0.000 0.289 593 I C -0.914 175.035 176.117 -0.280 0.000 1.115 593 I CA -0.100 61.123 61.300 -0.129 0.000 1.045 593 I CB 1.702 39.715 38.000 0.022 0.000 1.238 593 I HN 0.679 nan 8.210 nan 0.000 0.424 594 T N 0.979 115.232 114.554 -0.502 0.000 2.742 594 T HA 0.414 4.762 4.350 -0.003 0.000 0.282 594 T C 0.351 174.856 174.700 -0.325 0.000 1.025 594 T CA -0.585 61.240 62.100 -0.458 0.000 1.020 594 T CB 1.375 69.814 68.868 -0.717 0.000 1.317 594 T HN 0.449 nan 8.240 nan 0.000 0.538 595 D N 0.012 120.275 120.400 -0.228 0.000 2.264 595 D HA -0.019 4.619 4.640 -0.003 0.000 0.208 595 D C 1.816 178.035 176.300 -0.135 0.000 0.966 595 D CA 1.212 55.127 54.000 -0.142 0.000 0.864 595 D CB -0.006 40.739 40.800 -0.091 0.000 0.933 595 D HN 0.479 nan 8.370 nan 0.000 0.499 596 Q N -0.997 118.688 119.800 -0.193 0.000 2.259 596 Q HA 0.099 4.437 4.340 -0.003 0.000 0.201 596 Q C -0.117 175.866 176.000 -0.028 0.000 0.938 596 Q CA 0.551 56.316 55.803 -0.064 0.000 0.872 596 Q CB 0.254 29.030 28.738 0.064 0.000 0.971 596 Q HN 0.464 nan 8.270 nan 0.000 0.494 597 Y N -2.833 117.365 120.300 -0.169 0.000 2.609 597 Y HA 0.671 5.219 4.550 -0.003 0.000 0.336 597 Y C -1.144 174.561 175.900 -0.325 0.000 1.129 597 Y CA -1.858 56.071 58.100 -0.284 0.000 1.040 597 Y CB 0.968 39.242 38.460 -0.311 0.000 1.310 597 Y HN -0.221 nan 8.280 nan 0.000 0.460 598 I N 2.850 123.346 120.570 -0.124 0.000 2.474 598 I HA 0.389 4.557 4.170 -0.003 0.000 0.294 598 I C -1.437 174.765 176.117 0.142 0.000 1.005 598 I CA -1.062 60.202 61.300 -0.060 0.000 1.113 598 I CB 1.661 39.586 38.000 -0.126 0.000 1.289 598 I HN 0.520 nan 8.210 nan 0.000 0.436 599 Y N 5.577 126.018 120.300 0.234 0.000 2.361 599 Y HA 0.583 5.131 4.550 -0.003 0.000 0.337 599 Y C -0.284 175.711 175.900 0.158 0.000 0.965 599 Y CA -1.531 56.687 58.100 0.197 0.000 1.091 599 Y CB 1.874 40.452 38.460 0.196 0.000 1.182 599 Y HN 0.358 nan 8.280 nan 0.000 0.450 600 M N 3.812 123.572 119.600 0.266 0.000 2.190 600 M HA 0.497 4.976 4.480 -0.003 0.000 0.312 600 M C -1.096 175.279 176.300 0.125 0.000 0.990 600 M CA -0.924 54.492 55.300 0.193 0.000 0.927 600 M CB 2.024 34.689 32.600 0.109 0.000 1.571 600 M HN 0.232 nan 8.290 nan 0.000 0.427 601 V N 4.932 124.907 119.914 0.101 0.000 2.461 601 V HA 0.507 4.626 4.120 -0.003 0.000 0.275 601 V C 0.025 176.250 176.094 0.218 0.000 1.047 601 V CA 0.020 62.332 62.300 0.021 0.000 0.955 601 V CB 0.998 32.734 31.823 -0.145 0.000 0.988 601 V HN 0.902 nan 8.190 nan 0.000 0.471 602 M N 2.334 122.098 119.600 0.273 0.000 2.664 602 M HA 0.463 4.942 4.480 -0.003 0.000 0.279 602 M C -0.317 176.281 176.300 0.496 0.000 1.275 602 M CA -0.677 54.830 55.300 0.344 0.000 0.829 602 M CB 2.375 35.073 32.600 0.163 0.000 1.727 602 M HN 0.519 nan 8.290 nan 0.000 0.459 603 E N 0.338 120.806 120.200 0.447 0.000 2.415 603 E HA 0.083 4.432 4.350 -0.003 0.000 0.262 603 E C -1.417 175.292 176.600 0.182 0.000 1.038 603 E CA 0.078 56.693 56.400 0.359 0.000 0.921 603 E CB 0.971 30.792 29.700 0.203 0.000 0.950 603 E HN 0.580 nan 8.360 nan 0.000 0.438 604 C N 4.235 123.590 119.300 0.091 0.000 2.322 604 C HA 0.653 5.111 4.460 -0.003 0.000 0.324 604 C C 0.623 175.624 174.990 0.018 0.000 1.249 604 C CA -0.303 58.744 59.018 0.049 0.000 1.453 604 C CB -0.617 27.140 27.740 0.029 0.000 2.145 604 C HN 0.800 nan 8.230 nan 0.000 0.466 605 G N 4.209 113.022 108.800 0.020 0.000 2.535 605 G HA2 0.175 4.134 3.960 -0.003 0.000 0.282 605 G HA3 0.175 4.134 3.960 -0.003 0.000 0.282 605 G C 0.738 175.638 174.900 0.000 0.000 1.350 605 G CA -0.267 44.834 45.100 0.001 0.000 1.039 605 G HN 0.803 nan 8.290 nan 0.000 0.509 606 N N -1.211 117.482 118.700 -0.010 0.000 2.336 606 N HA 0.103 4.842 4.740 -0.003 0.000 0.177 606 N C 0.435 175.959 175.510 0.023 0.000 1.018 606 N CA 0.774 53.827 53.050 0.004 0.000 0.878 606 N CB 0.716 39.198 38.487 -0.008 0.000 0.997 606 N HN 0.430 nan 8.380 nan 0.000 0.433 607 I N 0.484 121.060 120.570 0.010 0.000 2.739 607 I HA -0.018 4.150 4.170 -0.003 0.000 0.295 607 I C -1.698 174.433 176.117 0.023 0.000 1.677 607 I CA -0.785 60.543 61.300 0.046 0.000 0.976 607 I CB 2.081 40.147 38.000 0.110 0.000 1.430 607 I HN -0.067 nan 8.210 nan 0.000 0.525 608 D N 5.384 125.818 120.400 0.056 0.000 2.348 608 D HA 0.090 4.728 4.640 -0.003 0.000 0.249 608 D C 0.723 177.081 176.300 0.097 0.000 1.110 608 D CA -0.564 53.468 54.000 0.053 0.000 0.967 608 D CB 1.942 42.777 40.800 0.058 0.000 1.139 608 D HN 0.534 nan 8.370 nan 0.000 0.466 609 L N 1.426 122.702 121.223 0.088 0.000 2.093 609 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 609 L C 1.911 178.904 176.870 0.205 0.000 1.085 609 L CA 1.710 56.630 54.840 0.133 0.000 0.755 609 L CB -1.251 40.861 42.059 0.087 0.000 0.904 609 L HN 0.522 nan 8.230 nan 0.000 0.435 610 N N -1.083 117.706 118.700 0.148 0.000 2.084 610 N HA -0.178 4.560 4.740 -0.003 0.000 0.190 610 N C 1.872 177.468 175.510 0.144 0.000 1.030 610 N CA 1.723 54.856 53.050 0.138 0.000 0.849 610 N CB -0.174 38.383 38.487 0.116 0.000 1.012 610 N HN 0.356 nan 8.380 nan 0.000 0.423 611 S N -0.833 114.955 115.700 0.146 0.000 2.370 611 S HA -0.147 4.321 4.470 -0.003 0.000 0.226 611 S C 1.489 176.188 174.600 0.165 0.000 1.033 611 S CA 1.142 59.423 58.200 0.136 0.000 1.011 611 S CB -0.557 62.720 63.200 0.128 0.000 0.852 611 S HN 0.588 nan 8.310 nan 0.000 0.457 612 W N 2.165 123.476 121.300 0.018 0.000 2.381 612 W HA 0.039 4.697 4.660 -0.003 0.000 0.301 612 W C 1.696 178.216 176.519 0.001 0.000 1.205 612 W CA 0.816 58.172 57.345 0.018 0.000 1.285 612 W CB -0.454 29.019 29.460 0.021 0.000 1.133 612 W HN 0.175 nan 8.180 nan 0.000 0.521 613 L N 0.586 121.827 121.223 0.030 0.000 2.046 613 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 613 L C 2.449 179.190 176.870 -0.216 0.000 1.077 613 L CA 1.656 56.349 54.840 -0.245 0.000 0.747 613 L CB -0.809 41.072 42.059 -0.297 0.000 0.896 613 L HN -0.098 nan 8.230 nan 0.000 0.432 614 K N 0.048 120.418 120.400 -0.050 0.000 2.147 614 K HA -0.187 4.131 4.320 -0.003 0.000 0.205 614 K C 2.009 178.576 176.600 -0.055 0.000 1.049 614 K CA 1.250 57.543 56.287 0.010 0.000 0.936 614 K CB -0.021 32.518 32.500 0.066 0.000 0.722 614 K HN 0.231 nan 8.250 nan 0.000 0.446 615 K N 0.645 120.972 120.400 -0.121 0.000 2.365 615 K HA -0.017 4.301 4.320 -0.003 0.000 0.197 615 K C 0.351 176.820 176.600 -0.218 0.000 1.042 615 K CA 0.334 56.542 56.287 -0.132 0.000 0.987 615 K CB 0.248 32.690 32.500 -0.097 0.000 0.779 615 K HN -0.153 nan 8.250 nan 0.000 0.484 616 K N 1.300 121.483 120.400 -0.361 0.000 2.276 616 K HA 0.070 4.389 4.320 -0.003 0.000 0.283 616 K C 0.859 177.319 176.600 -0.233 0.000 1.044 616 K CA 0.105 56.127 56.287 -0.441 0.000 0.944 616 K CB 1.261 33.275 32.500 -0.811 0.000 1.012 616 K HN -0.075 nan 8.250 nan 0.000 0.472 617 K N 1.909 122.210 120.400 -0.165 0.000 1.965 617 K HA -0.059 4.259 4.320 -0.003 0.000 0.218 617 K C 0.897 177.444 176.600 -0.090 0.000 1.048 617 K CA 2.095 58.326 56.287 -0.092 0.000 0.960 617 K CB -0.970 31.496 32.500 -0.058 0.000 0.732 617 K HN 0.910 nan 8.250 nan 0.000 0.444 618 S N -1.880 113.764 115.700 -0.093 0.000 2.615 618 S HA 0.643 5.111 4.470 -0.003 0.000 0.269 618 S C -1.338 173.228 174.600 -0.056 0.000 1.161 618 S CA -0.849 57.309 58.200 -0.071 0.000 0.817 618 S CB 1.072 64.253 63.200 -0.031 0.000 1.131 618 S HN 0.298 nan 8.310 nan 0.000 0.467 619 I N 2.237 122.794 120.570 -0.022 0.000 2.392 619 I HA 0.395 4.563 4.170 -0.003 0.000 0.295 619 I C -0.178 175.974 176.117 0.058 0.000 0.985 619 I CA -0.157 61.174 61.300 0.052 0.000 1.221 619 I CB 1.343 39.393 38.000 0.085 0.000 1.366 619 I HN 0.822 nan 8.210 nan 0.000 0.467 620 D N 8.222 128.678 120.400 0.094 0.000 2.343 620 D HA 0.177 4.815 4.640 -0.003 0.000 0.255 620 D C -1.826 174.533 176.300 0.097 0.000 1.187 620 D CA -1.847 52.211 54.000 0.097 0.000 0.875 620 D CB 1.285 42.163 40.800 0.130 0.000 1.136 620 D HN 0.162 nan 8.370 nan 0.000 0.469 621 P HA -0.169 nan 4.420 nan 0.000 0.218 621 P C 1.111 178.465 177.300 0.090 0.000 1.152 621 P CA 1.221 64.367 63.100 0.076 0.000 0.857 621 P CB -0.107 31.640 31.700 0.079 0.000 0.787 622 W N 1.042 122.311 121.300 -0.051 0.000 2.379 622 W HA -0.130 4.528 4.660 -0.002 0.000 0.307 622 W C 2.403 178.847 176.519 -0.125 0.000 1.200 622 W CA 1.660 58.959 57.345 -0.077 0.000 1.297 622 W CB -0.540 28.879 29.460 -0.069 0.000 1.140 622 W HN -0.033 nan 8.180 nan 0.000 0.507 623 E N 0.012 120.189 120.200 -0.038 0.000 2.150 623 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 623 E C 2.334 178.593 176.600 -0.569 0.000 0.985 623 E CA 1.286 57.408 56.400 -0.464 0.000 0.814 623 E CB -0.223 29.335 29.700 -0.236 0.000 0.752 623 E HN 0.266 nan 8.360 nan 0.000 0.466 624 R N 0.930 121.298 120.500 -0.220 0.000 2.062 624 R HA -0.150 4.188 4.340 -0.003 0.000 0.231 624 R C 2.401 178.691 176.300 -0.016 0.000 1.136 624 R CA 1.796 57.861 56.100 -0.059 0.000 0.948 624 R CB -0.141 30.171 30.300 0.020 0.000 0.845 624 R HN -0.048 nan 8.270 nan 0.000 0.430 625 K N -0.183 120.162 120.400 -0.092 0.000 2.103 625 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 625 K C 2.139 178.614 176.600 -0.208 0.000 1.048 625 K CA 1.793 57.979 56.287 -0.170 0.000 0.930 625 K CB -0.192 32.063 32.500 -0.409 0.000 0.716 625 K HN 0.151 nan 8.250 nan 0.000 0.444 626 S N -0.509 114.922 115.700 -0.449 0.000 2.355 626 S HA -0.118 4.350 4.470 -0.003 0.000 0.222 626 S C 1.850 176.364 174.600 -0.143 0.000 1.031 626 S CA 0.772 58.692 58.200 -0.467 0.000 0.993 626 S CB -0.317 62.335 63.200 -0.913 0.000 0.859 626 S HN 0.361 nan 8.310 nan 0.000 0.453 627 Y N 0.933 121.097 120.300 -0.226 0.000 2.165 627 Y HA -0.119 4.429 4.550 -0.003 0.000 0.286 627 Y C 2.194 178.038 175.900 -0.093 0.000 1.155 627 Y CA 0.233 58.233 58.100 -0.168 0.000 1.164 627 Y CB -1.325 37.050 38.460 -0.142 0.000 0.978 627 Y HN 0.517 nan 8.280 nan 0.000 0.513 628 W N 1.588 122.872 121.300 -0.028 0.000 2.335 628 W HA -0.287 4.371 4.660 -0.004 0.000 0.311 628 W C 1.876 178.345 176.519 -0.084 0.000 1.213 628 W CA 2.080 59.396 57.345 -0.048 0.000 1.274 628 W CB -0.138 29.360 29.460 0.064 0.000 1.148 628 W HN 0.105 nan 8.180 nan 0.000 0.498 629 K N 0.238 120.570 120.400 -0.114 0.000 2.074 629 K HA -0.241 4.077 4.320 -0.003 0.000 0.209 629 K C 1.644 178.102 176.600 -0.236 0.000 1.048 629 K CA 2.200 58.354 56.287 -0.222 0.000 0.926 629 K CB -0.647 31.767 32.500 -0.145 0.000 0.713 629 K HN 0.372 nan 8.250 nan 0.000 0.444 630 N N 0.506 119.101 118.700 -0.174 0.000 2.120 630 N HA -0.137 4.601 4.740 -0.003 0.000 0.188 630 N C 1.935 177.325 175.510 -0.200 0.000 1.024 630 N CA 1.215 54.175 53.050 -0.149 0.000 0.852 630 N CB -0.096 38.322 38.487 -0.115 0.000 1.003 630 N HN 0.127 nan 8.380 nan 0.000 0.424 631 M N 0.676 120.073 119.600 -0.337 0.000 2.108 631 M HA -0.153 4.326 4.480 -0.003 0.000 0.261 631 M C 2.024 178.113 176.300 -0.352 0.000 1.066 631 M CA 1.400 56.449 55.300 -0.418 0.000 1.107 631 M CB -0.333 31.876 32.600 -0.652 0.000 1.356 631 M HN 0.184 nan 8.290 nan 0.000 0.406 632 L N -0.387 120.514 121.223 -0.536 0.000 2.046 632 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 632 L C 2.516 179.245 176.870 -0.235 0.000 1.077 632 L CA 1.440 55.996 54.840 -0.473 0.000 0.747 632 L CB -0.712 41.004 42.059 -0.571 0.000 0.896 632 L HN 0.408 nan 8.230 nan 0.000 0.432 633 E N 0.203 120.296 120.200 -0.178 0.000 2.110 633 E HA -0.229 4.120 4.350 -0.003 0.000 0.193 633 E C 2.166 178.741 176.600 -0.041 0.000 0.988 633 E CA 1.133 57.497 56.400 -0.060 0.000 0.804 633 E CB 0.090 29.758 29.700 -0.052 0.000 0.745 633 E HN 0.469 nan 8.360 nan 0.000 0.458 634 A N 0.427 123.209 122.820 -0.063 0.000 1.855 634 A HA -0.109 4.210 4.320 -0.003 0.000 0.215 634 A C 2.383 179.897 177.584 -0.117 0.000 1.191 634 A CA 1.339 53.342 52.037 -0.057 0.000 0.613 634 A CB -0.641 18.380 19.000 0.035 0.000 0.829 634 A HN 0.206 nan 8.150 nan 0.000 0.442 635 V N -0.083 119.754 119.914 -0.128 0.000 2.427 635 V HA -0.268 3.851 4.120 -0.003 0.000 0.248 635 V C 2.443 178.296 176.094 -0.401 0.000 1.051 635 V CA 2.076 64.223 62.300 -0.255 0.000 1.048 635 V CB -1.098 30.576 31.823 -0.247 0.000 0.666 635 V HN 0.801 nan 8.190 nan 0.000 0.456 636 H N 0.240 119.099 119.070 -0.352 0.000 2.387 636 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 636 H C 2.303 177.544 175.328 -0.146 0.000 1.099 636 H CA 1.921 57.817 56.048 -0.253 0.000 1.315 636 H CB 0.199 29.864 29.762 -0.160 0.000 1.380 636 H HN 0.434 nan 8.280 nan 0.000 0.513 637 T N 1.986 116.421 114.554 -0.197 0.000 2.777 637 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 637 T C 2.186 176.822 174.700 -0.107 0.000 1.040 637 T CA 1.437 63.423 62.100 -0.189 0.000 1.141 637 T CB -0.247 68.582 68.868 -0.065 0.000 0.868 637 T HN 0.575 nan 8.240 nan 0.000 0.444 638 I N -0.615 119.883 120.570 -0.120 0.000 2.394 638 I HA -0.141 4.027 4.170 -0.003 0.000 0.251 638 I C 2.285 178.424 176.117 0.036 0.000 1.136 638 I CA 1.604 62.852 61.300 -0.087 0.000 1.425 638 I CB -0.785 37.075 38.000 -0.233 0.000 1.079 638 I HN 0.341 nan 8.210 nan 0.000 0.425 639 H N 1.182 120.178 119.070 -0.122 0.000 2.387 639 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 639 H C 2.046 177.279 175.328 -0.158 0.000 1.090 639 H CA 1.499 57.487 56.048 -0.100 0.000 1.332 639 H CB 0.052 29.788 29.762 -0.042 0.000 1.386 639 H HN 0.564 nan 8.280 nan 0.000 0.516 640 Q N -0.008 119.697 119.800 -0.158 0.000 2.364 640 Q HA -0.102 4.236 4.340 -0.003 0.000 0.207 640 Q C 0.589 176.337 176.000 -0.419 0.000 0.970 640 Q CA 0.883 56.479 55.803 -0.345 0.000 0.888 640 Q CB 0.194 28.601 28.738 -0.552 0.000 0.951 640 Q HN 0.675 nan 8.270 nan 0.000 0.469 641 H N -1.567 117.450 119.070 -0.089 0.000 2.487 641 H HA 0.235 4.789 4.556 -0.003 0.000 0.290 641 H C 0.842 176.171 175.328 0.003 0.000 1.081 641 H CA 0.226 56.258 56.048 -0.028 0.000 1.116 641 H CB 0.814 30.582 29.762 0.011 0.000 1.560 641 H HN 0.360 nan 8.280 nan 0.000 0.548 642 G N 1.023 109.837 108.800 0.023 0.000 2.184 642 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.264 642 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.264 642 G C 0.234 175.098 174.900 -0.060 0.000 0.975 642 G CA 0.274 45.371 45.100 -0.005 0.000 0.642 642 G HN 0.378 nan 8.290 nan 0.000 0.536 643 I N 0.615 121.121 120.570 -0.106 0.000 2.428 643 I HA 0.469 4.637 4.170 -0.003 0.000 0.289 643 I C 0.267 176.360 176.117 -0.039 0.000 1.019 643 I CA -0.814 60.402 61.300 -0.140 0.000 1.351 643 I CB 1.670 39.529 38.000 -0.235 0.000 1.412 643 I HN -0.136 nan 8.210 nan 0.000 0.513 644 V N 5.688 125.581 119.914 -0.035 0.000 2.357 644 V HA 0.111 4.229 4.120 -0.003 0.000 0.281 644 V C 0.876 177.032 176.094 0.102 0.000 1.015 644 V CA -0.546 61.760 62.300 0.010 0.000 0.827 644 V CB 0.948 32.723 31.823 -0.081 0.000 1.018 644 V HN 0.754 nan 8.190 nan 0.000 0.432 645 H N 4.535 123.653 119.070 0.081 0.000 2.265 645 H HA -0.193 4.361 4.556 -0.003 0.000 0.295 645 H C 2.007 177.373 175.328 0.063 0.000 1.084 645 H CA 2.550 58.645 56.048 0.077 0.000 1.261 645 H CB 0.326 30.138 29.762 0.084 0.000 1.360 645 H HN 1.050 nan 8.280 nan 0.000 0.487 646 S N -1.248 114.647 115.700 0.325 0.000 2.427 646 S HA -0.261 4.207 4.470 -0.003 0.000 0.253 646 S C 0.414 175.124 174.600 0.183 0.000 1.246 646 S CA 1.721 60.042 58.200 0.202 0.000 1.421 646 S CB -2.075 61.204 63.200 0.132 0.000 1.769 646 S HN 0.613 nan 8.310 nan 0.000 0.620 647 D N 0.748 121.285 120.400 0.229 0.000 2.938 647 D HA 0.551 5.189 4.640 -0.003 0.000 0.369 647 D C -0.185 175.920 176.300 -0.325 0.000 1.301 647 D CA -0.435 53.604 54.000 0.066 0.000 0.805 647 D CB 0.246 41.180 40.800 0.224 0.000 1.161 647 D HN 0.584 nan 8.370 nan 0.000 0.474 648 L N 1.074 122.076 121.223 -0.369 0.000 2.395 648 L HA 0.485 4.823 4.340 -0.003 0.000 0.269 648 L C 0.352 177.124 176.870 -0.164 0.000 1.133 648 L CA 0.126 54.734 54.840 -0.387 0.000 0.812 648 L CB 0.931 42.879 42.059 -0.185 0.000 1.125 648 L HN -0.018 nan 8.230 nan 0.000 0.452 649 K N 2.334 122.614 120.400 -0.200 0.000 2.555 649 K HA 0.310 4.628 4.320 -0.003 0.000 0.279 649 K C -2.164 174.341 176.600 -0.158 0.000 0.986 649 K CA -1.488 54.581 56.287 -0.363 0.000 0.880 649 K CB 1.735 34.075 32.500 -0.266 0.000 1.474 649 K HN 0.032 nan 8.250 nan 0.000 0.433 650 P HA -0.218 nan 4.420 nan 0.000 0.216 650 P C 0.876 178.235 177.300 0.098 0.000 1.150 650 P CA 1.494 64.626 63.100 0.053 0.000 0.843 650 P CB 0.089 31.817 31.700 0.047 0.000 0.787 651 A N -0.580 122.252 122.820 0.019 0.000 2.076 651 A HA -0.213 4.105 4.320 -0.003 0.000 0.220 651 A C 1.683 179.250 177.584 -0.027 0.000 1.160 651 A CA 1.673 53.722 52.037 0.020 0.000 0.653 651 A CB -1.688 17.321 19.000 0.016 0.000 0.801 651 A HN 0.257 nan 8.150 nan 0.000 0.455 652 N N -1.477 117.156 118.700 -0.111 0.000 2.421 652 N HA 0.255 4.993 4.740 -0.003 0.000 0.201 652 N C -1.018 174.072 175.510 -0.699 0.000 1.198 652 N CA 0.183 53.026 53.050 -0.345 0.000 0.838 652 N CB 0.014 38.222 38.487 -0.464 0.000 1.011 652 N HN 0.419 nan 8.380 nan 0.000 0.463 653 F N -0.054 119.873 119.950 -0.039 0.000 2.578 653 F HA 0.437 4.962 4.527 -0.003 0.000 0.311 653 F C -0.623 175.119 175.800 -0.096 0.000 1.094 653 F CA -1.111 56.841 58.000 -0.079 0.000 0.923 653 F CB 1.415 40.338 39.000 -0.128 0.000 1.230 653 F HN -0.253 nan 8.300 nan 0.000 0.450 654 L N 4.254 125.519 121.223 0.070 0.000 2.333 654 L HA 0.645 4.983 4.340 -0.003 0.000 0.280 654 L C -0.954 175.865 176.870 -0.084 0.000 1.004 654 L CA -0.426 54.408 54.840 -0.010 0.000 0.820 654 L CB 1.267 43.326 42.059 -0.000 0.000 1.247 654 L HN 0.484 nan 8.230 nan 0.000 0.416 655 I N 6.042 126.519 120.570 -0.155 0.000 2.322 655 I HA 0.301 4.469 4.170 -0.003 0.000 0.292 655 I C -0.728 175.318 176.117 -0.119 0.000 1.060 655 I CA -0.501 60.656 61.300 -0.239 0.000 1.309 655 I CB 0.934 38.708 38.000 -0.378 0.000 1.415 655 I HN 0.265 nan 8.210 nan 0.000 0.492 656 V N 4.116 123.980 119.914 -0.083 0.000 2.409 656 V HA 0.301 4.419 4.120 -0.003 0.000 0.290 656 V C 0.433 176.517 176.094 -0.016 0.000 1.017 656 V CA -0.146 62.133 62.300 -0.034 0.000 0.841 656 V CB 1.117 32.934 31.823 -0.009 0.000 1.003 656 V HN 0.949 nan 8.190 nan 0.000 0.426 657 D N 2.761 123.157 120.400 -0.006 0.000 2.697 657 D HA 0.084 4.723 4.640 -0.003 0.000 0.238 657 D C 1.571 177.892 176.300 0.034 0.000 1.152 657 D CA 1.358 55.368 54.000 0.016 0.000 0.666 657 D CB -1.419 39.394 40.800 0.020 0.000 1.037 657 D HN 2.478 nan 8.370 nan 0.000 0.423 658 G N -1.579 107.243 108.800 0.037 0.000 2.168 658 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.263 658 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.263 658 G C 0.438 175.423 174.900 0.142 0.000 0.977 658 G CA 1.261 46.422 45.100 0.101 0.000 0.659 658 G HN 1.911 nan 8.290 nan 0.000 0.533 659 M N 0.382 120.004 119.600 0.038 0.000 2.327 659 M HA 0.678 5.156 4.480 -0.003 0.000 0.298 659 M C -0.598 175.632 176.300 -0.117 0.000 1.065 659 M CA -0.953 54.348 55.300 0.002 0.000 0.916 659 M CB 1.414 34.018 32.600 0.007 0.000 1.630 659 M HN 0.027 nan 8.290 nan 0.000 0.442 660 L N 4.734 125.838 121.223 -0.199 0.000 2.326 660 L HA 0.485 4.823 4.340 -0.003 0.000 0.278 660 L C -0.334 176.521 176.870 -0.026 0.000 1.092 660 L CA -0.301 54.409 54.840 -0.217 0.000 0.810 660 L CB 1.018 42.857 42.059 -0.366 0.000 1.153 660 L HN 0.698 nan 8.230 nan 0.000 0.439 661 K N 2.928 123.359 120.400 0.052 0.000 2.375 661 K HA 0.470 4.788 4.320 -0.003 0.000 0.249 661 K C -1.209 175.451 176.600 0.100 0.000 0.942 661 K CA -1.067 55.264 56.287 0.074 0.000 0.806 661 K CB 2.812 35.328 32.500 0.026 0.000 1.227 661 K HN 0.237 nan 8.250 nan 0.000 0.430 662 L N 4.367 125.606 121.223 0.027 0.000 2.380 662 L HA 0.398 4.737 4.340 -0.003 0.000 0.273 662 L C -0.430 176.416 176.870 -0.041 0.000 1.138 662 L CA 0.220 54.954 54.840 -0.177 0.000 0.832 662 L CB 0.289 42.207 42.059 -0.234 0.000 1.124 662 L HN 0.578 nan 8.230 nan 0.000 0.454 663 I N -0.591 119.937 120.570 -0.071 0.000 3.191 663 I HA 0.498 4.666 4.170 -0.003 0.000 0.313 663 I C -0.806 175.346 176.117 0.059 0.000 1.193 663 I CA -0.948 60.383 61.300 0.052 0.000 0.968 663 I CB 2.044 40.041 38.000 -0.005 0.000 1.262 663 I HN 0.445 nan 8.210 nan 0.000 0.456 664 D N 1.970 122.375 120.400 0.007 0.000 2.708 664 D HA -0.254 4.384 4.640 -0.003 0.000 0.236 664 D C 0.166 176.457 176.300 -0.015 0.000 1.146 664 D CA 1.723 55.694 54.000 -0.048 0.000 0.662 664 D CB -1.097 39.693 40.800 -0.018 0.000 1.059 664 D HN 0.714 nan 8.370 nan 0.000 0.428 665 F N -1.489 118.419 119.950 -0.070 0.000 2.727 665 F HA 0.441 4.966 4.527 -0.004 0.000 0.302 665 F C 1.333 176.935 175.800 -0.330 0.000 1.097 665 F CA -0.156 57.773 58.000 -0.119 0.000 1.330 665 F CB 0.098 39.062 39.000 -0.061 0.000 1.084 665 F HN -0.029 nan 8.300 nan 0.000 0.578 666 G N 0.955 109.389 108.800 -0.611 0.000 2.535 666 G HA2 0.379 4.337 3.960 -0.003 0.000 0.282 666 G HA3 0.379 4.337 3.960 -0.003 0.000 0.282 666 G C 1.191 175.914 174.900 -0.294 0.000 1.350 666 G CA 0.066 44.871 45.100 -0.493 0.000 1.039 666 G HN 0.294 nan 8.290 nan 0.000 0.509 667 I N -0.382 120.052 120.570 -0.227 0.000 2.045 667 I HA 0.382 4.550 4.170 -0.003 0.000 0.233 667 I C 2.082 178.115 176.117 -0.140 0.000 1.048 667 I CA 2.209 63.403 61.300 -0.176 0.000 1.313 667 I CB -1.320 36.580 38.000 -0.167 0.000 1.043 667 I HN 1.024 nan 8.210 nan 0.000 0.393 668 A N 1.383 124.117 122.820 -0.143 0.000 2.690 668 A HA 0.564 4.882 4.320 -0.003 0.000 0.342 668 A C 0.028 177.585 177.584 -0.044 0.000 1.410 668 A CA -0.370 51.611 52.037 -0.093 0.000 0.958 668 A CB -0.505 18.422 19.000 -0.121 0.000 1.153 668 A HN 0.671 nan 8.150 nan 0.000 0.497 669 N N 2.152 120.835 118.700 -0.028 0.000 2.851 669 N HA 0.265 5.003 4.740 -0.003 0.000 0.248 669 N C 0.098 175.616 175.510 0.014 0.000 1.221 669 N CA 0.152 53.198 53.050 -0.006 0.000 0.847 669 N CB 1.249 39.712 38.487 -0.040 0.000 1.150 669 N HN 0.724 nan 8.380 nan 0.000 0.507 670 Q N 3.029 122.842 119.800 0.021 0.000 3.170 670 Q HA 0.220 4.559 4.340 -0.003 0.000 0.346 670 Q C 0.196 176.207 176.000 0.019 0.000 1.333 670 Q CA -0.213 55.604 55.803 0.023 0.000 0.958 670 Q CB -0.155 28.598 28.738 0.024 0.000 1.600 670 Q HN 0.427 nan 8.270 nan 0.000 0.482 671 M N 1.518 121.126 119.600 0.014 0.000 2.180 671 M HA 0.361 4.839 4.480 -0.003 0.000 0.358 671 M C -0.445 175.861 176.300 0.010 0.000 1.233 671 M CA -0.028 55.274 55.300 0.004 0.000 1.114 671 M CB 1.153 33.750 32.600 -0.005 0.000 1.594 671 M HN 0.625 nan 8.290 nan 0.000 0.467 672 Q N 3.599 123.403 119.800 0.006 0.000 2.359 672 Q HA 0.501 4.839 4.340 -0.003 0.000 0.274 672 Q C -2.379 173.625 176.000 0.007 0.000 1.074 672 Q CA -1.791 54.020 55.803 0.014 0.000 0.810 672 Q CB 2.686 31.436 28.738 0.021 0.000 1.342 672 Q HN 0.379 nan 8.270 nan 0.000 0.427 673 P HA 0.020 nan 4.420 nan 0.000 0.269 673 P C -0.973 176.333 177.300 0.009 0.000 1.215 673 P CA 0.123 63.230 63.100 0.013 0.000 0.780 673 P CB 0.648 32.365 31.700 0.029 0.000 0.898 686 T N -1.274 113.380 114.554 0.168 0.000 3.044 686 T HA 0.440 4.789 4.350 -0.003 0.000 0.250 686 T C 1.724 176.518 174.700 0.156 0.000 1.081 686 T CA 2.526 64.719 62.100 0.155 0.000 1.040 686 T CB -0.082 68.843 68.868 0.095 0.000 0.962 686 T HN 1.411 nan 8.240 nan 0.000 0.506 687 V N -1.949 118.042 119.914 0.129 0.000 3.548 687 V HA 0.206 4.324 4.120 -0.003 0.000 0.279 687 V C 1.594 177.735 176.094 0.077 0.000 1.446 687 V CA -0.275 62.079 62.300 0.091 0.000 1.023 687 V CB -0.203 31.629 31.823 0.014 0.000 0.820 687 V HN 0.275 nan 8.190 nan 0.000 0.438 688 N N 0.913 119.631 118.700 0.030 0.000 2.430 688 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 688 N C 1.081 176.458 175.510 -0.221 0.000 1.032 688 N CA 1.653 54.616 53.050 -0.144 0.000 0.893 688 N CB -0.188 38.090 38.487 -0.349 0.000 0.957 688 N HN 0.697 nan 8.380 nan 0.000 0.442 689 Y N -0.223 120.200 120.300 0.204 0.000 2.467 689 Y HA 0.299 4.847 4.550 -0.003 0.000 0.250 689 Y C 1.017 177.117 175.900 0.333 0.000 1.155 689 Y CA -0.469 57.794 58.100 0.273 0.000 1.249 689 Y CB 0.138 38.722 38.460 0.206 0.000 1.146 689 Y HN -0.055 nan 8.280 nan 0.000 0.524 690 M N 4.299 124.084 119.600 0.308 0.000 2.217 690 M HA 0.216 4.694 4.480 -0.003 0.000 0.352 690 M C -2.577 173.704 176.300 -0.031 0.000 1.376 690 M CA -1.748 53.637 55.300 0.142 0.000 1.107 690 M CB 0.780 33.404 32.600 0.039 0.000 1.723 690 M HN -0.152 nan 8.290 nan 0.000 0.461 691 P HA 0.266 nan 4.420 nan 0.000 0.277 691 P C -2.564 174.360 177.300 -0.627 0.000 1.240 691 P CA -1.367 61.278 63.100 -0.758 0.000 0.798 691 P CB 0.194 31.699 31.700 -0.325 0.000 0.979 692 P HA -0.186 nan 4.420 nan 0.000 0.216 692 P C 1.379 178.495 177.300 -0.306 0.000 1.153 692 P CA 1.714 64.495 63.100 -0.531 0.000 0.848 692 P CB -0.094 31.261 31.700 -0.576 0.000 0.787 693 E N 0.830 120.871 120.200 -0.265 0.000 2.209 693 E HA -0.160 4.189 4.350 -0.003 0.000 0.196 693 E C 1.925 178.453 176.600 -0.119 0.000 0.993 693 E CA 1.597 57.909 56.400 -0.147 0.000 0.819 693 E CB -1.219 28.422 29.700 -0.098 0.000 0.745 693 E HN 0.189 nan 8.360 nan 0.000 0.477 694 A N 1.310 124.049 122.820 -0.134 0.000 2.014 694 A HA 0.026 4.344 4.320 -0.003 0.000 0.218 694 A C 2.301 179.831 177.584 -0.090 0.000 1.163 694 A CA 0.774 52.758 52.037 -0.089 0.000 0.652 694 A CB -0.440 18.519 19.000 -0.069 0.000 0.808 694 A HN 0.225 nan 8.150 nan 0.000 0.449 695 I N -0.546 119.948 120.570 -0.125 0.000 2.141 695 I HA -0.222 3.946 4.170 -0.003 0.000 0.236 695 I C 2.323 178.387 176.117 -0.089 0.000 1.071 695 I CA 1.385 62.617 61.300 -0.113 0.000 1.345 695 I CB -0.381 37.530 38.000 -0.148 0.000 1.066 695 I HN 0.181 nan 8.210 nan 0.000 0.406 696 K N 0.362 120.706 120.400 -0.093 0.000 2.189 696 K HA -0.261 4.057 4.320 -0.003 0.000 0.207 696 K C 0.695 177.264 176.600 -0.051 0.000 1.046 696 K CA 1.538 57.786 56.287 -0.066 0.000 0.928 696 K CB -0.375 32.085 32.500 -0.067 0.000 0.720 696 K HN 0.188 nan 8.250 nan 0.000 0.458 697 D N 0.429 120.797 120.400 -0.054 0.000 2.948 697 D HA 0.106 4.744 4.640 -0.003 0.000 0.241 697 D C -0.288 175.991 176.300 -0.036 0.000 1.198 697 D CA 0.616 54.592 54.000 -0.041 0.000 0.926 697 D CB -0.087 40.688 40.800 -0.041 0.000 1.151 697 D HN 0.101 nan 8.370 nan 0.000 0.441 710 K N 0.266 120.656 120.400 -0.017 0.000 2.562 710 K HA 0.751 5.069 4.320 -0.003 0.000 0.201 710 K C -0.082 176.506 176.600 -0.020 0.000 1.131 710 K CA 0.611 56.886 56.287 -0.019 0.000 1.059 710 K CB -0.127 32.359 32.500 -0.023 0.000 0.913 710 K HN 0.604 nan 8.250 nan 0.000 0.563 711 I N 2.507 123.067 120.570 -0.016 0.000 2.336 711 I HA 0.673 4.841 4.170 -0.003 0.000 0.292 711 I C 0.439 176.548 176.117 -0.014 0.000 0.991 711 I CA -0.454 60.840 61.300 -0.011 0.000 1.227 711 I CB 0.865 38.864 38.000 -0.003 0.000 1.366 711 I HN 0.622 nan 8.210 nan 0.000 0.466 712 S N 5.706 121.401 115.700 -0.008 0.000 2.704 712 S HA 0.656 5.124 4.470 -0.003 0.000 0.296 712 S C -2.246 172.335 174.600 -0.033 0.000 1.138 712 S CA -1.314 56.870 58.200 -0.026 0.000 0.875 712 S CB 1.814 65.008 63.200 -0.010 0.000 1.151 712 S HN 0.355 nan 8.310 nan 0.000 0.500 713 P HA -0.120 nan 4.420 nan 0.000 0.217 713 P C 1.076 178.451 177.300 0.126 0.000 1.148 713 P CA 1.286 64.297 63.100 -0.148 0.000 0.834 713 P CB 0.023 31.599 31.700 -0.207 0.000 0.783 714 K N -0.481 119.983 120.400 0.107 0.000 2.152 714 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 714 K C 2.089 178.811 176.600 0.203 0.000 1.048 714 K CA 1.201 57.584 56.287 0.159 0.000 0.933 714 K CB -1.051 31.523 32.500 0.124 0.000 0.721 714 K HN 0.181 nan 8.250 nan 0.000 0.447 715 S N 1.850 117.645 115.700 0.159 0.000 2.383 715 S HA -0.152 4.316 4.470 -0.003 0.000 0.229 715 S C 1.389 176.144 174.600 0.259 0.000 1.030 715 S CA 1.471 59.778 58.200 0.177 0.000 1.002 715 S CB -0.219 63.042 63.200 0.102 0.000 0.829 715 S HN 0.304 nan 8.310 nan 0.000 0.467 716 D N 0.983 121.535 120.400 0.254 0.000 2.219 716 D HA -0.024 4.614 4.640 -0.003 0.000 0.205 716 D C 2.001 178.456 176.300 0.258 0.000 0.970 716 D CA 0.590 54.742 54.000 0.254 0.000 0.851 716 D CB -0.281 40.687 40.800 0.281 0.000 0.943 716 D HN 0.245 nan 8.370 nan 0.000 0.488 717 V N 0.999 121.077 119.914 0.273 0.000 2.295 717 V HA -0.199 3.920 4.120 -0.003 0.000 0.246 717 V C 2.244 178.523 176.094 0.307 0.000 1.049 717 V CA 1.247 63.703 62.300 0.261 0.000 1.024 717 V CB -0.531 31.434 31.823 0.237 0.000 0.648 717 V HN 0.382 nan 8.190 nan 0.000 0.447 718 W N 1.319 122.720 121.300 0.170 0.000 2.315 718 W HA -0.275 4.385 4.660 0.000 0.000 0.323 718 W C 2.582 179.227 176.519 0.211 0.000 1.233 718 W CA 2.576 60.025 57.345 0.173 0.000 1.267 718 W CB -0.564 28.981 29.460 0.142 0.000 1.160 718 W HN 0.342 nan 8.180 nan 0.000 0.474 719 S N 1.285 117.275 115.700 0.483 0.000 2.356 719 S HA -0.207 4.262 4.470 -0.003 0.000 0.223 719 S C 1.972 176.770 174.600 0.329 0.000 1.032 719 S CA 1.717 60.172 58.200 0.425 0.000 1.005 719 S CB -0.867 62.537 63.200 0.341 0.000 0.867 719 S HN 0.275 nan 8.310 nan 0.000 0.449 720 L N 1.050 122.444 121.223 0.286 0.000 2.042 720 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 720 L C 2.798 179.905 176.870 0.395 0.000 1.076 720 L CA 1.269 56.305 54.840 0.327 0.000 0.749 720 L CB -1.229 40.984 42.059 0.256 0.000 0.893 720 L HN 0.445 nan 8.230 nan 0.000 0.432 721 G N -0.854 108.101 108.800 0.258 0.000 2.440 721 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 721 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 721 G C 1.620 176.543 174.900 0.039 0.000 1.154 721 G CA 0.942 46.089 45.100 0.079 0.000 0.767 721 G HN 0.406 nan 8.290 nan 0.000 0.552 722 C N 0.436 119.741 119.300 0.010 0.000 2.425 722 C HA 0.041 4.499 4.460 -0.003 0.000 0.277 722 C C 2.834 178.030 174.990 0.343 0.000 1.280 722 C CA 0.431 59.478 59.018 0.047 0.000 1.744 722 C CB -0.914 26.848 27.740 0.036 0.000 1.989 722 C HN 0.478 nan 8.230 nan 0.000 0.491 723 I N 0.137 120.976 120.570 0.448 0.000 2.315 723 I HA -0.159 4.009 4.170 -0.003 0.000 0.248 723 I C 2.416 178.717 176.117 0.307 0.000 1.117 723 I CA 1.137 62.708 61.300 0.451 0.000 1.404 723 I CB -0.460 37.714 38.000 0.291 0.000 1.071 723 I HN 0.285 nan 8.210 nan 0.000 0.419 724 L N -0.080 121.257 121.223 0.190 0.000 2.131 724 L HA -0.175 4.163 4.340 -0.003 0.000 0.206 724 L C 2.430 179.278 176.870 -0.036 0.000 1.087 724 L CA 1.590 56.411 54.840 -0.031 0.000 0.767 724 L CB -0.817 40.961 42.059 -0.469 0.000 0.917 724 L HN 0.162 nan 8.230 nan 0.000 0.441 725 Y N -1.194 119.064 120.300 -0.070 0.000 2.097 725 Y HA -0.352 4.196 4.550 -0.002 0.000 0.282 725 Y C 2.561 178.509 175.900 0.080 0.000 1.152 725 Y CA 2.265 60.347 58.100 -0.030 0.000 1.136 725 Y CB -0.700 37.748 38.460 -0.020 0.000 0.975 725 Y HN 0.334 nan 8.280 nan 0.000 0.498 726 Y N 0.670 121.135 120.300 0.274 0.000 2.081 726 Y HA -0.358 4.191 4.550 -0.003 0.000 0.280 726 Y C 2.273 178.212 175.900 0.064 0.000 1.163 726 Y CA 2.050 60.268 58.100 0.196 0.000 1.135 726 Y CB -0.888 37.715 38.460 0.238 0.000 0.970 726 Y HN 0.258 nan 8.280 nan 0.000 0.498 727 M N -1.277 118.434 119.600 0.184 0.000 2.460 727 M HA -0.159 4.319 4.480 -0.003 0.000 0.263 727 M C 1.656 177.916 176.300 -0.066 0.000 1.071 727 M CA 1.729 57.050 55.300 0.034 0.000 1.096 727 M CB -0.299 32.334 32.600 0.055 0.000 1.408 727 M HN 0.137 nan 8.290 nan 0.000 0.463 728 T N -1.193 113.238 114.554 -0.204 0.000 2.866 728 T HA -0.023 4.325 4.350 -0.003 0.000 0.250 728 T C 0.935 175.341 174.700 -0.490 0.000 1.033 728 T CA 0.995 62.806 62.100 -0.482 0.000 1.145 728 T CB -0.116 68.222 68.868 -0.883 0.000 0.866 728 T HN 0.284 nan 8.240 nan 0.000 0.434 729 Y N 0.747 120.904 120.300 -0.238 0.000 2.485 729 Y HA 0.458 5.006 4.550 -0.003 0.000 0.260 729 Y C 1.793 177.654 175.900 -0.064 0.000 1.173 729 Y CA -0.696 57.260 58.100 -0.240 0.000 1.252 729 Y CB -0.173 37.971 38.460 -0.527 0.000 1.123 729 Y HN 0.363 nan 8.280 nan 0.000 0.524 730 G N 0.950 109.865 108.800 0.192 0.000 2.155 730 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.257 730 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.257 730 G C 0.191 175.211 174.900 0.200 0.000 0.983 730 G CA 0.708 45.970 45.100 0.270 0.000 0.676 730 G HN 0.443 nan 8.290 nan 0.000 0.528 731 K N -0.580 119.845 120.400 0.042 0.000 2.610 731 K HA 0.550 4.869 4.320 -0.003 0.000 0.278 731 K C 0.057 176.562 176.600 -0.157 0.000 0.964 731 K CA -0.093 56.038 56.287 -0.260 0.000 0.859 731 K CB 0.609 33.066 32.500 -0.072 0.000 1.434 731 K HN 0.399 nan 8.250 nan 0.000 0.410 732 T N 0.039 114.377 114.554 -0.360 0.000 2.874 732 T HA 0.296 4.645 4.350 -0.003 0.000 0.281 732 T C -2.003 172.443 174.700 -0.422 0.000 0.994 732 T CA -1.658 60.255 62.100 -0.312 0.000 1.015 732 T CB 1.035 69.640 68.868 -0.438 0.000 1.028 732 T HN 0.385 nan 8.240 nan 0.000 0.523 733 P HA 0.021 nan 4.420 nan 0.000 0.219 733 P C 0.150 176.784 177.300 -1.110 0.000 1.146 733 P CA 1.057 63.381 63.100 -1.294 0.000 0.808 733 P CB -0.122 30.592 31.700 -1.643 0.000 0.779 734 F N -2.506 117.290 119.950 -0.257 0.000 2.815 734 F HA 0.346 4.872 4.527 -0.002 0.000 0.335 734 F C 1.814 177.525 175.800 -0.147 0.000 1.179 734 F CA -0.444 57.456 58.000 -0.166 0.000 1.204 734 F CB -0.572 38.334 39.000 -0.157 0.000 1.050 734 F HN -0.224 nan 8.300 nan 0.000 0.510 735 Q N 1.495 121.258 119.800 -0.061 0.000 2.234 735 Q HA -0.217 4.121 4.340 -0.003 0.000 0.206 735 Q C 2.487 178.468 176.000 -0.031 0.000 0.980 735 Q CA 1.962 57.723 55.803 -0.071 0.000 0.869 735 Q CB 0.112 28.762 28.738 -0.146 0.000 0.912 735 Q HN 0.548 nan 8.270 nan 0.000 0.436 736 Q N 0.176 119.964 119.800 -0.021 0.000 2.230 736 Q HA -0.096 4.242 4.340 -0.003 0.000 0.202 736 Q C 0.297 176.308 176.000 0.018 0.000 0.963 736 Q CA 0.788 56.588 55.803 -0.004 0.000 0.866 736 Q CB -0.143 28.591 28.738 -0.008 0.000 0.931 736 Q HN 0.419 nan 8.270 nan 0.000 0.452 737 I N 2.448 123.042 120.570 0.040 0.000 2.308 737 I HA 0.129 4.298 4.170 -0.003 0.000 0.293 737 I C 1.043 177.167 176.117 0.011 0.000 1.078 737 I CA -0.271 61.049 61.300 0.034 0.000 1.292 737 I CB 0.682 38.707 38.000 0.041 0.000 1.423 737 I HN 0.028 nan 8.210 nan 0.000 0.493 738 I N 3.697 124.270 120.570 0.005 0.000 3.265 738 I HA 0.005 4.173 4.170 -0.003 0.000 0.282 738 I C 1.321 177.433 176.117 -0.008 0.000 1.207 738 I CA 0.148 61.448 61.300 -0.001 0.000 1.449 738 I CB -0.286 37.716 38.000 0.002 0.000 1.121 738 I HN 0.623 nan 8.210 nan 0.000 0.442 739 N N 2.294 120.988 118.700 -0.009 0.000 2.492 739 N HA -0.034 4.704 4.740 -0.003 0.000 0.260 739 N C 0.512 175.998 175.510 -0.040 0.000 1.215 739 N CA 0.128 53.167 53.050 -0.018 0.000 0.923 739 N CB 1.101 39.583 38.487 -0.010 0.000 1.092 739 N HN 0.201 nan 8.380 nan 0.000 0.448 740 Q N 3.394 123.161 119.800 -0.054 0.000 2.259 740 Q HA -0.029 4.309 4.340 -0.003 0.000 0.201 740 Q C 2.357 178.272 176.000 -0.142 0.000 0.938 740 Q CA 1.086 56.837 55.803 -0.085 0.000 0.872 740 Q CB -0.776 27.920 28.738 -0.070 0.000 0.971 740 Q HN 0.774 nan 8.270 nan 0.000 0.494 741 I N 0.468 120.955 120.570 -0.139 0.000 2.151 741 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 741 I C 2.575 178.530 176.117 -0.269 0.000 1.080 741 I CA 2.507 63.664 61.300 -0.238 0.000 1.339 741 I CB -1.368 36.553 38.000 -0.131 0.000 1.039 741 I HN 0.168 nan 8.210 nan 0.000 0.409 742 S N -1.311 114.340 115.700 -0.081 0.000 2.383 742 S HA -0.189 4.279 4.470 -0.003 0.000 0.227 742 S C 2.242 176.794 174.600 -0.079 0.000 1.026 742 S CA 1.639 59.839 58.200 0.001 0.000 0.981 742 S CB -0.314 62.897 63.200 0.017 0.000 0.818 742 S HN 0.808 nan 8.310 nan 0.000 0.472 743 K N 0.895 121.214 120.400 -0.134 0.000 2.062 743 K HA 0.073 4.391 4.320 -0.003 0.000 0.205 743 K C 2.020 178.428 176.600 -0.320 0.000 1.051 743 K CA 0.755 56.918 56.287 -0.207 0.000 0.941 743 K CB -0.197 32.218 32.500 -0.142 0.000 0.719 743 K HN 0.276 nan 8.250 nan 0.000 0.440 744 L N 0.607 121.663 121.223 -0.278 0.000 2.042 744 L HA -0.241 4.098 4.340 -0.003 0.000 0.210 744 L C 2.596 179.302 176.870 -0.273 0.000 1.076 744 L CA 1.220 55.880 54.840 -0.298 0.000 0.749 744 L CB -0.699 41.179 42.059 -0.301 0.000 0.893 744 L HN 0.366 nan 8.230 nan 0.000 0.432 745 H N -0.368 118.585 119.070 -0.194 0.000 2.352 745 H HA -0.112 4.442 4.556 -0.004 0.000 0.299 745 H C 2.239 177.431 175.328 -0.227 0.000 1.097 745 H CA 1.473 57.420 56.048 -0.168 0.000 1.311 745 H CB -0.194 29.499 29.762 -0.115 0.000 1.377 745 H HN 0.360 nan 8.280 nan 0.000 0.504 746 A N 0.632 123.318 122.820 -0.223 0.000 1.930 746 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 746 A C 2.663 179.935 177.584 -0.519 0.000 1.175 746 A CA 0.954 52.733 52.037 -0.431 0.000 0.627 746 A CB -0.670 17.944 19.000 -0.643 0.000 0.815 746 A HN 0.299 nan 8.150 nan 0.000 0.443 747 I N 0.228 120.369 120.570 -0.715 0.000 2.286 747 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 747 I C 2.236 178.212 176.117 -0.235 0.000 1.115 747 I CA 1.657 62.608 61.300 -0.582 0.000 1.392 747 I CB -0.201 37.476 38.000 -0.538 0.000 1.065 747 I HN 0.586 nan 8.210 nan 0.000 0.418 748 I N -2.401 118.057 120.570 -0.187 0.000 3.603 748 I HA 0.101 4.269 4.170 -0.003 0.000 0.297 748 I C 0.580 176.679 176.117 -0.030 0.000 1.269 748 I CA 0.107 61.341 61.300 -0.111 0.000 1.361 748 I CB -0.134 37.810 38.000 -0.094 0.000 1.063 748 I HN -0.036 nan 8.210 nan 0.000 0.448 749 D N 3.434 123.832 120.400 -0.003 0.000 2.339 749 D HA 0.191 4.830 4.640 -0.003 0.000 0.241 749 D C -1.494 174.877 176.300 0.118 0.000 1.183 749 D CA -2.720 51.310 54.000 0.050 0.000 0.859 749 D CB 1.481 42.312 40.800 0.051 0.000 1.067 749 D HN 0.059 nan 8.370 nan 0.000 0.484 750 P HA -0.047 nan 4.420 nan 0.000 0.225 750 P C 0.448 177.822 177.300 0.123 0.000 1.156 750 P CA 0.435 63.607 63.100 0.119 0.000 0.787 750 P CB 0.403 32.152 31.700 0.083 0.000 0.802 751 N N -0.765 117.998 118.700 0.104 0.000 2.434 751 N HA -0.071 4.667 4.740 -0.003 0.000 0.196 751 N C 0.043 175.622 175.510 0.115 0.000 1.183 751 N CA 0.344 53.446 53.050 0.086 0.000 0.849 751 N CB -0.964 37.556 38.487 0.055 0.000 0.992 751 N HN 0.393 nan 8.380 nan 0.000 0.460 752 H N 0.773 119.891 119.070 0.079 0.000 2.746 752 H HA 0.142 4.696 4.556 -0.003 0.000 0.269 752 H C -0.665 174.732 175.328 0.114 0.000 1.248 752 H CA -0.246 55.862 56.048 0.100 0.000 1.258 752 H CB 0.096 29.944 29.762 0.143 0.000 1.441 752 H HN -0.176 nan 8.280 nan 0.000 0.508 753 E N 4.890 125.056 120.200 -0.057 0.000 2.415 753 E HA 0.036 4.384 4.350 -0.003 0.000 0.260 753 E C 0.530 177.085 176.600 -0.074 0.000 1.016 753 E CA -0.169 56.229 56.400 -0.004 0.000 0.924 753 E CB 0.287 29.975 29.700 -0.020 0.000 0.961 753 E HN 0.548 nan 8.360 nan 0.000 0.459 754 I N 2.529 123.114 120.570 0.024 0.000 2.634 754 I HA 0.102 4.271 4.170 -0.003 0.000 0.284 754 I C 1.182 177.073 176.117 -0.377 0.000 1.124 754 I CA 0.122 61.285 61.300 -0.228 0.000 1.417 754 I CB 0.662 38.470 38.000 -0.320 0.000 1.396 754 I HN 0.529 nan 8.210 nan 0.000 0.571 755 E N 4.469 124.358 120.200 -0.517 0.000 2.313 755 E HA 0.366 4.714 4.350 -0.003 0.000 0.272 755 E C -1.329 174.803 176.600 -0.780 0.000 1.038 755 E CA -0.211 55.923 56.400 -0.443 0.000 0.863 755 E CB 1.007 30.507 29.700 -0.333 0.000 1.060 755 E HN 0.320 nan 8.360 nan 0.000 0.402 756 F N 2.607 122.449 119.950 -0.180 0.000 2.794 756 F HA 0.263 4.788 4.527 -0.004 0.000 0.353 756 F C -2.233 173.467 175.800 -0.166 0.000 1.371 756 F CA -1.812 56.081 58.000 -0.179 0.000 1.173 756 F CB 0.872 39.878 39.000 0.011 0.000 1.693 756 F HN 0.223 nan 8.300 nan 0.000 0.606 757 P HA 0.104 nan 4.420 nan 0.000 0.264 757 P C 0.320 177.684 177.300 0.108 0.000 1.183 757 P CA 0.536 63.594 63.100 -0.068 0.000 0.763 757 P CB 0.350 31.957 31.700 -0.156 0.000 0.807 758 D N 2.586 123.028 120.400 0.070 0.000 2.506 758 D HA 0.258 4.897 4.640 -0.003 0.000 0.234 758 D C 0.610 176.955 176.300 0.074 0.000 1.143 758 D CA 0.272 54.313 54.000 0.067 0.000 0.871 758 D CB -0.283 40.536 40.800 0.032 0.000 1.190 758 D HN 0.486 nan 8.370 nan 0.000 0.459 759 I N -2.297 118.302 120.570 0.048 0.000 3.145 759 I HA 0.596 4.764 4.170 -0.003 0.000 0.313 759 I C -2.178 173.938 176.117 -0.002 0.000 1.122 759 I CA -2.369 58.940 61.300 0.016 0.000 0.987 759 I CB 1.942 39.921 38.000 -0.035 0.000 1.236 759 I HN 0.107 nan 8.210 nan 0.000 0.453 760 P HA -0.092 nan 4.420 nan 0.000 0.219 760 P C -0.209 177.091 177.300 -0.000 0.000 1.146 760 P CA 1.362 64.461 63.100 -0.001 0.000 0.808 760 P CB 0.104 31.805 31.700 0.002 0.000 0.779 761 E N -0.280 119.911 120.200 -0.014 0.000 1.993 761 E HA 0.084 4.433 4.350 -0.003 0.000 0.271 761 E C 0.741 177.323 176.600 -0.030 0.000 1.008 761 E CA -0.352 56.046 56.400 -0.003 0.000 0.814 761 E CB 0.626 30.328 29.700 0.004 0.000 1.098 761 E HN -0.124 nan 8.360 nan 0.000 0.407 762 K N 1.525 121.922 120.400 -0.004 0.000 2.148 762 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 762 K C 0.976 177.569 176.600 -0.010 0.000 1.050 762 K CA 1.030 57.310 56.287 -0.012 0.000 0.942 762 K CB 0.102 32.602 32.500 0.001 0.000 0.724 762 K HN 0.377 nan 8.250 nan 0.000 0.446 763 D N 0.188 120.613 120.400 0.042 0.000 2.097 763 D HA -0.157 4.481 4.640 -0.003 0.000 0.195 763 D C 1.769 178.004 176.300 -0.109 0.000 0.989 763 D CA 0.729 54.810 54.000 0.135 0.000 0.827 763 D CB -0.277 40.705 40.800 0.304 0.000 0.966 763 D HN 0.012 nan 8.370 nan 0.000 0.456 764 L N 1.264 122.289 121.223 -0.330 0.000 2.043 764 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 764 L C 2.234 178.820 176.870 -0.473 0.000 1.075 764 L CA 1.789 56.186 54.840 -0.738 0.000 0.752 764 L CB -0.930 40.779 42.059 -0.583 0.000 0.891 764 L HN 0.019 nan 8.230 nan 0.000 0.432 765 Q N -1.173 118.474 119.800 -0.256 0.000 2.124 765 Q HA -0.261 4.078 4.340 -0.003 0.000 0.202 765 Q C 1.897 177.776 176.000 -0.202 0.000 0.977 765 Q CA 2.007 57.712 55.803 -0.163 0.000 0.850 765 Q CB -0.038 28.657 28.738 -0.073 0.000 0.901 765 Q HN 0.713 nan 8.270 nan 0.000 0.429 766 D N -1.246 119.061 120.400 -0.155 0.000 2.149 766 D HA -0.116 4.522 4.640 -0.003 0.000 0.201 766 D C 1.748 177.942 176.300 -0.176 0.000 0.972 766 D CA 0.901 54.836 54.000 -0.108 0.000 0.835 766 D CB 0.175 41.015 40.800 0.065 0.000 0.966 766 D HN 0.104 nan 8.370 nan 0.000 0.476 767 V N 0.511 120.219 119.914 -0.342 0.000 2.295 767 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 767 V C 2.556 178.466 176.094 -0.307 0.000 1.049 767 V CA 1.380 63.404 62.300 -0.460 0.000 1.024 767 V CB -0.503 30.894 31.823 -0.709 0.000 0.648 767 V HN 0.323 nan 8.190 nan 0.000 0.447 768 L N -0.585 120.453 121.223 -0.309 0.000 2.017 768 L HA -0.192 4.147 4.340 -0.003 0.000 0.208 768 L C 2.590 179.401 176.870 -0.098 0.000 1.073 768 L CA 1.738 56.503 54.840 -0.124 0.000 0.745 768 L CB -0.705 41.388 42.059 0.057 0.000 0.894 768 L HN 0.237 nan 8.230 nan 0.000 0.432 769 K N -0.639 119.547 120.400 -0.357 0.000 2.113 769 K HA -0.195 4.124 4.320 -0.003 0.000 0.208 769 K C 2.117 178.599 176.600 -0.197 0.000 1.047 769 K CA 1.649 57.605 56.287 -0.551 0.000 0.928 769 K CB -0.365 31.752 32.500 -0.639 0.000 0.716 769 K HN 0.408 nan 8.250 nan 0.000 0.446 770 C N -0.223 119.006 119.300 -0.118 0.000 2.485 770 C HA -0.015 4.444 4.460 -0.003 0.000 0.277 770 C C 2.830 177.842 174.990 0.037 0.000 1.376 770 C CA -0.159 58.848 59.018 -0.019 0.000 1.759 770 C CB -0.648 27.093 27.740 0.003 0.000 1.970 770 C HN 0.582 nan 8.230 nan 0.000 0.509 771 C N 0.393 119.700 119.300 0.013 0.000 2.457 771 C HA 0.029 4.487 4.460 -0.003 0.000 0.278 771 C C 1.954 176.966 174.990 0.036 0.000 1.309 771 C CA 0.780 59.833 59.018 0.058 0.000 1.735 771 C CB -1.206 26.557 27.740 0.039 0.000 1.992 771 C HN 0.570 nan 8.230 nan 0.000 0.493 772 L N 0.599 121.797 121.223 -0.042 0.000 2.783 772 L HA 0.144 4.482 4.340 -0.003 0.000 0.236 772 L C 0.313 177.322 176.870 0.231 0.000 1.225 772 L CA 0.240 54.970 54.840 -0.184 0.000 1.026 772 L CB -0.585 41.331 42.059 -0.239 0.000 1.314 772 L HN 0.279 nan 8.230 nan 0.000 0.489 773 K N 0.748 121.315 120.400 0.278 0.000 2.339 773 K HA 0.148 4.466 4.320 -0.003 0.000 0.286 773 K C 0.885 177.742 176.600 0.428 0.000 1.050 773 K CA -0.242 56.225 56.287 0.299 0.000 0.956 773 K CB 1.047 33.655 32.500 0.179 0.000 0.990 773 K HN 0.171 nan 8.250 nan 0.000 0.475 774 R N 0.989 121.709 120.500 0.366 0.000 2.148 774 R HA -0.099 4.240 4.340 -0.003 0.000 0.227 774 R C 0.380 176.738 176.300 0.097 0.000 1.103 774 R CA 0.793 57.025 56.100 0.219 0.000 0.983 774 R CB 0.022 30.413 30.300 0.153 0.000 0.874 774 R HN 0.569 nan 8.270 nan 0.000 0.451 775 D N 1.355 121.822 120.400 0.112 0.000 2.365 775 D HA 0.053 4.691 4.640 -0.003 0.000 0.237 775 D C -1.508 174.844 176.300 0.086 0.000 1.190 775 D CA -2.520 51.522 54.000 0.070 0.000 0.867 775 D CB 1.425 42.262 40.800 0.062 0.000 1.050 775 D HN -0.066 nan 8.370 nan 0.000 0.491 776 P HA -0.193 nan 4.420 nan 0.000 0.217 776 P C 0.926 178.274 177.300 0.079 0.000 1.148 776 P CA 1.128 64.279 63.100 0.084 0.000 0.828 776 P CB 0.457 32.185 31.700 0.047 0.000 0.783 777 K N -0.412 120.023 120.400 0.059 0.000 2.097 777 K HA -0.106 4.213 4.320 -0.003 0.000 0.206 777 K C 2.147 178.784 176.600 0.061 0.000 1.049 777 K CA 1.003 57.321 56.287 0.052 0.000 0.933 777 K CB -0.208 32.315 32.500 0.038 0.000 0.717 777 K HN 0.178 nan 8.250 nan 0.000 0.442 778 Q N 0.537 120.379 119.800 0.070 0.000 2.403 778 Q HA 0.049 4.387 4.340 -0.003 0.000 0.203 778 Q C 0.286 176.340 176.000 0.091 0.000 0.932 778 Q CA 0.135 55.981 55.803 0.072 0.000 0.945 778 Q CB 0.448 29.227 28.738 0.068 0.000 1.045 778 Q HN 0.200 nan 8.270 nan 0.000 0.511 779 R N 0.707 121.274 120.500 0.112 0.000 2.531 779 R HA 0.306 4.644 4.340 -0.003 0.000 0.273 779 R C -0.063 176.309 176.300 0.120 0.000 1.070 779 R CA -0.295 55.889 56.100 0.139 0.000 1.112 779 R CB 0.631 31.045 30.300 0.189 0.000 1.049 779 R HN 0.089 nan 8.270 nan 0.000 0.508 780 I N 2.209 122.851 120.570 0.120 0.000 2.638 780 I HA 0.026 4.194 4.170 -0.003 0.000 0.286 780 I C 0.133 176.323 176.117 0.122 0.000 1.088 780 I CA 0.273 61.639 61.300 0.111 0.000 1.397 780 I CB 1.042 39.106 38.000 0.107 0.000 1.414 780 I HN 0.791 nan 8.210 nan 0.000 0.566 781 S N 6.748 122.511 115.700 0.105 0.000 2.687 781 S HA 0.356 4.824 4.470 -0.003 0.000 0.283 781 S C 1.175 175.827 174.600 0.087 0.000 1.170 781 S CA -0.877 57.387 58.200 0.106 0.000 1.008 781 S CB 1.545 64.798 63.200 0.088 0.000 1.026 781 S HN 0.571 nan 8.310 nan 0.000 0.541 782 I N 1.118 121.738 120.570 0.083 0.000 2.202 782 I HA -0.015 4.153 4.170 -0.003 0.000 0.242 782 I C -0.785 175.281 176.117 -0.085 0.000 1.091 782 I CA 0.807 62.106 61.300 -0.001 0.000 1.368 782 I CB -2.719 35.283 38.000 0.003 0.000 1.058 782 I HN 0.514 nan 8.210 nan 0.000 0.410 783 P HA -0.129 nan 4.420 nan 0.000 0.217 783 P C 1.563 178.838 177.300 -0.042 0.000 1.150 783 P CA 1.281 64.312 63.100 -0.116 0.000 0.832 783 P CB 0.083 31.764 31.700 -0.032 0.000 0.787 784 E N -0.390 119.820 120.200 0.016 0.000 2.023 784 E HA -0.155 4.193 4.350 -0.003 0.000 0.196 784 E C 1.972 178.625 176.600 0.088 0.000 1.003 784 E CA 1.045 57.479 56.400 0.056 0.000 0.809 784 E CB -0.812 28.936 29.700 0.079 0.000 0.755 784 E HN 0.127 nan 8.360 nan 0.000 0.449 785 L N 0.509 121.787 121.223 0.091 0.000 2.129 785 L HA -0.238 4.101 4.340 -0.003 0.000 0.212 785 L C 2.280 179.223 176.870 0.123 0.000 1.087 785 L CA 0.852 55.776 54.840 0.141 0.000 0.757 785 L CB -0.310 41.831 42.059 0.137 0.000 0.896 785 L HN 0.219 nan 8.230 nan 0.000 0.434 786 L N -0.807 120.419 121.223 0.004 0.000 2.376 786 L HA -0.092 4.246 4.340 -0.003 0.000 0.219 786 L C 2.285 179.168 176.870 0.022 0.000 1.133 786 L CA 0.642 55.462 54.840 -0.033 0.000 0.816 786 L CB -0.439 41.528 42.059 -0.154 0.000 0.933 786 L HN 0.195 nan 8.230 nan 0.000 0.449 787 A N -2.375 120.477 122.820 0.054 0.000 2.308 787 A HA 0.012 4.330 4.320 -0.003 0.000 0.217 787 A C 0.777 178.422 177.584 0.101 0.000 1.216 787 A CA -0.193 51.878 52.037 0.056 0.000 0.864 787 A CB -0.493 18.526 19.000 0.032 0.000 0.902 787 A HN 0.277 nan 8.150 nan 0.000 0.499 788 H N 0.412 119.521 119.070 0.066 0.000 2.629 788 H HA 0.177 4.731 4.556 -0.003 0.000 0.357 788 H C -1.937 173.448 175.328 0.095 0.000 1.121 788 H CA -1.348 54.756 56.048 0.092 0.000 1.406 788 H CB 1.472 31.322 29.762 0.147 0.000 1.456 788 H HN -0.020 nan 8.280 nan 0.000 0.579 789 P HA -0.163 nan 4.420 nan 0.000 0.218 789 P C 1.159 178.590 177.300 0.218 0.000 1.149 789 P CA 0.980 64.093 63.100 0.022 0.000 0.817 789 P CB -0.185 31.455 31.700 -0.099 0.000 0.785 790 Y N 1.197 121.717 120.300 0.367 0.000 2.193 790 Y HA -0.217 4.331 4.550 -0.003 0.000 0.285 790 Y C 1.823 177.812 175.900 0.148 0.000 1.166 790 Y CA 1.655 59.886 58.100 0.217 0.000 1.181 790 Y CB -0.856 37.686 38.460 0.137 0.000 0.976 790 Y HN -0.116 nan 8.280 nan 0.000 0.520 791 V N -3.135 116.840 119.914 0.101 0.000 3.471 791 V HA 0.064 4.182 4.120 -0.003 0.000 0.258 791 V C 1.537 177.615 176.094 -0.026 0.000 1.192 791 V CA 0.972 63.251 62.300 -0.035 0.000 1.116 791 V CB 0.226 32.103 31.823 0.090 0.000 0.792 791 V HN 0.272 nan 8.190 nan 0.000 0.459 792 Q N 0.392 120.206 119.800 0.023 0.000 2.378 792 Q HA 0.482 4.820 4.340 -0.003 0.000 0.229 792 Q C 0.507 176.507 176.000 0.001 0.000 0.882 792 Q CA 0.468 56.277 55.803 0.010 0.000 0.936 792 Q CB 1.346 30.099 28.738 0.023 0.000 1.092 792 Q HN 0.616 nan 8.270 nan 0.000 0.535 793 I N 1.313 121.886 120.570 0.004 0.000 2.377 793 I HA 0.230 4.398 4.170 -0.003 0.000 0.293 793 I C 0.673 176.790 176.117 0.000 0.000 0.987 793 I CA -0.445 60.858 61.300 0.005 0.000 1.185 793 I CB 1.567 39.575 38.000 0.013 0.000 1.341 793 I HN -0.007 nan 8.210 nan 0.000 0.455 794 Q N 0.000 119.805 119.800 0.008 0.000 2.315 794 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 794 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 794 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481