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 1l8p_1_B DATA FIRST_RESID 501 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAAT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.616 177.584 0.054 0.000 1.274 501 A CA 0.000 52.053 52.037 0.026 0.000 0.836 501 A CB 0.000 19.009 19.000 0.014 0.000 0.831 502 V N 3.047 123.007 119.914 0.076 0.000 2.439 502 V HA 0.318 4.471 4.120 0.055 0.000 0.271 502 V C 1.493 177.641 176.094 0.091 0.000 1.040 502 V CA 0.923 63.291 62.300 0.113 0.000 1.002 502 V CB 0.646 32.593 31.823 0.206 0.000 1.000 502 V HN 1.298 nan 8.190 nan 0.000 0.477 503 S N 3.138 118.883 115.700 0.075 0.000 2.503 503 S HA 0.230 4.733 4.470 0.055 0.000 0.215 503 S C 0.455 175.090 174.600 0.059 0.000 1.003 503 S CA -0.095 58.139 58.200 0.056 0.000 0.910 503 S CB 0.286 63.510 63.200 0.040 0.000 0.790 503 S HN 0.694 nan 8.310 nan 0.000 0.514 504 K N 0.205 120.645 120.400 0.066 0.000 2.578 504 K HA 0.539 4.892 4.320 0.055 0.000 0.269 504 K C -2.336 174.300 176.600 0.060 0.000 0.941 504 K CA -0.599 55.726 56.287 0.064 0.000 0.847 504 K CB 2.309 34.836 32.500 0.045 0.000 1.397 504 K HN 0.027 nan 8.250 nan 0.000 0.422 505 V N 3.805 123.757 119.914 0.064 0.000 2.525 505 V HA 0.474 4.627 4.120 0.055 0.000 0.299 505 V C -1.461 174.700 176.094 0.112 0.000 1.034 505 V CA -0.774 61.539 62.300 0.023 0.000 0.863 505 V CB 1.323 33.105 31.823 -0.069 0.000 0.999 505 V HN 0.743 nan 8.190 nan 0.000 0.423 506 Y N 3.444 123.721 120.300 -0.039 0.000 2.492 506 Y HA 0.829 5.411 4.550 0.052 0.000 0.346 506 Y C -0.290 175.590 175.900 -0.034 0.000 0.997 506 Y CA -0.553 57.531 58.100 -0.027 0.000 1.025 506 Y CB 2.078 40.528 38.460 -0.017 0.000 1.263 506 Y HN 0.790 nan 8.280 nan 0.000 0.454 507 A N 5.841 128.190 122.820 -0.785 0.000 2.413 507 A HA 0.975 5.328 4.320 0.055 0.000 0.307 507 A C -1.323 175.785 177.584 -0.793 0.000 1.087 507 A CA -0.924 50.773 52.037 -0.568 0.000 0.750 507 A CB 1.676 20.482 19.000 -0.324 0.000 1.296 507 A HN 0.908 nan 8.150 nan 0.000 0.423 508 R N -0.123 120.145 120.500 -0.386 0.000 2.764 508 R HA 0.730 5.103 4.340 0.055 0.000 0.270 508 R C -1.261 174.940 176.300 -0.166 0.000 1.014 508 R CA -0.575 55.386 56.100 -0.232 0.000 0.904 508 R CB 1.268 31.550 30.300 -0.029 0.000 1.236 508 R HN 0.437 nan 8.270 nan 0.000 0.466 509 S N 0.703 116.314 115.700 -0.148 0.000 2.499 509 S HA 0.518 5.021 4.470 0.055 0.000 0.279 509 S C 0.000 174.482 174.600 -0.198 0.000 1.219 509 S CA -0.542 57.513 58.200 -0.242 0.000 1.062 509 S CB 1.285 64.278 63.200 -0.345 0.000 0.978 509 S HN 0.489 nan 8.310 nan 0.000 0.489 510 V N 1.021 120.786 119.914 -0.248 0.000 3.156 510 V HA 0.716 4.869 4.120 0.055 0.000 0.311 510 V C -1.835 174.095 176.094 -0.273 0.000 1.208 510 V CA -1.118 61.110 62.300 -0.120 0.000 1.063 510 V CB 0.923 32.740 31.823 -0.010 0.000 1.098 510 V HN 0.701 nan 8.190 nan 0.000 0.452 511 Y N 1.057 121.332 120.300 -0.041 0.000 2.409 511 Y HA 0.645 5.220 4.550 0.041 0.000 0.339 511 Y C 0.243 176.128 175.900 -0.025 0.000 1.033 511 Y CA -0.587 57.488 58.100 -0.042 0.000 1.094 511 Y CB 1.287 39.748 38.460 0.002 0.000 1.210 511 Y HN 0.973 nan 8.280 nan 0.000 0.456 512 D N -0.845 119.613 120.400 0.098 0.000 2.451 512 D HA 0.078 4.751 4.640 0.055 0.000 0.259 512 D C 1.106 177.457 176.300 0.084 0.000 1.201 512 D CA -0.274 53.762 54.000 0.061 0.000 1.028 512 D CB 0.499 41.306 40.800 0.011 0.000 1.095 512 D HN 0.428 nan 8.370 nan 0.000 0.539 513 S N -0.974 114.762 115.700 0.060 0.000 2.500 513 S HA -0.163 4.340 4.470 0.055 0.000 0.239 513 S C 1.472 176.107 174.600 0.059 0.000 0.989 513 S CA 0.545 58.781 58.200 0.060 0.000 0.951 513 S CB -0.394 62.838 63.200 0.054 0.000 0.759 513 S HN 0.509 nan 8.310 nan 0.000 0.523 514 R N 0.276 120.812 120.500 0.059 0.000 2.334 514 R HA 0.259 4.632 4.340 0.055 0.000 0.216 514 R C 1.295 177.644 176.300 0.082 0.000 0.905 514 R CA 0.436 56.570 56.100 0.057 0.000 1.064 514 R CB 0.111 30.435 30.300 0.040 0.000 1.046 514 R HN 0.579 nan 8.270 nan 0.000 0.508 515 G N 1.320 110.192 108.800 0.119 0.000 2.137 515 G HA2 -0.270 3.723 3.960 0.055 0.000 0.237 515 G HA3 -0.270 3.723 3.960 0.055 0.000 0.237 515 G C -0.485 174.594 174.900 0.299 0.000 1.002 515 G CA -0.123 45.091 45.100 0.190 0.000 0.702 515 G HN 0.390 nan 8.290 nan 0.000 0.515 516 N N 0.969 119.772 118.700 0.173 0.000 2.405 516 N HA 0.551 5.324 4.740 0.055 0.000 0.299 516 N C -2.808 172.611 175.510 -0.151 0.000 1.075 516 N CA -1.923 51.156 53.050 0.049 0.000 0.884 516 N CB 1.936 40.424 38.487 0.001 0.000 1.194 516 N HN -0.011 nan 8.380 nan 0.000 0.491 517 P HA 0.047 nan 4.420 nan 0.000 0.269 517 P C -0.590 176.443 177.300 -0.445 0.000 1.209 517 P CA 0.183 62.820 63.100 -0.772 0.000 0.776 517 P CB 0.925 31.884 31.700 -1.236 0.000 0.876 518 T N 0.828 115.150 114.554 -0.387 0.000 2.792 518 T HA 0.388 4.771 4.350 0.055 0.000 0.303 518 T C -1.302 173.263 174.700 -0.225 0.000 1.310 518 T CA -0.570 61.383 62.100 -0.245 0.000 1.007 518 T CB 0.740 69.517 68.868 -0.152 0.000 1.335 518 T HN -0.051 nan 8.240 nan 0.000 0.504 519 V N 2.750 122.563 119.914 -0.169 0.000 2.465 519 V HA 0.534 4.687 4.120 0.055 0.000 0.279 519 V C 0.196 176.221 176.094 -0.116 0.000 1.045 519 V CA -0.352 61.857 62.300 -0.151 0.000 0.938 519 V CB 1.186 32.928 31.823 -0.135 0.000 0.986 519 V HN 0.840 nan 8.190 nan 0.000 0.467 520 E N 3.943 124.076 120.200 -0.112 0.000 2.199 520 E HA 0.652 5.035 4.350 0.055 0.000 0.265 520 E C -1.765 174.789 176.600 -0.078 0.000 0.882 520 E CA -0.496 55.862 56.400 -0.070 0.000 0.759 520 E CB 2.133 31.811 29.700 -0.037 0.000 1.148 520 E HN 0.451 nan 8.360 nan 0.000 0.412 521 V N 3.910 123.792 119.914 -0.054 0.000 2.628 521 V HA 0.404 4.557 4.120 0.055 0.000 0.306 521 V C -0.606 175.495 176.094 0.011 0.000 1.045 521 V CA -0.692 61.577 62.300 -0.050 0.000 0.905 521 V CB 1.945 33.721 31.823 -0.079 0.000 0.997 521 V HN 0.749 nan 8.190 nan 0.000 0.436 522 E N 3.537 123.769 120.200 0.052 0.000 2.234 522 E HA 0.564 4.947 4.350 0.055 0.000 0.266 522 E C -1.338 175.308 176.600 0.076 0.000 0.877 522 E CA -0.632 55.821 56.400 0.087 0.000 0.758 522 E CB 3.027 32.803 29.700 0.126 0.000 1.170 522 E HN 0.478 nan 8.360 nan 0.000 0.415 523 L N 2.264 123.545 121.223 0.097 0.000 2.333 523 L HA 0.463 4.837 4.340 0.055 0.000 0.280 523 L C -0.959 176.017 176.870 0.177 0.000 1.004 523 L CA -0.263 54.632 54.840 0.090 0.000 0.820 523 L CB 1.723 43.810 42.059 0.047 0.000 1.247 523 L HN 0.470 nan 8.230 nan 0.000 0.416 524 T N 2.553 117.180 114.554 0.121 0.000 2.794 524 T HA 0.627 5.010 4.350 0.055 0.000 0.280 524 T C -0.042 174.743 174.700 0.142 0.000 0.987 524 T CA -0.399 61.769 62.100 0.112 0.000 0.993 524 T CB 1.464 70.359 68.868 0.044 0.000 0.939 524 T HN 0.779 nan 8.240 nan 0.000 0.449 525 T N -1.054 113.612 114.554 0.187 0.000 2.669 525 T HA 0.399 4.782 4.350 0.055 0.000 0.283 525 T C 0.992 175.768 174.700 0.126 0.000 1.019 525 T CA -0.810 61.388 62.100 0.163 0.000 1.039 525 T CB 1.411 70.402 68.868 0.205 0.000 1.374 525 T HN 0.418 nan 8.240 nan 0.000 0.523 526 E N 0.308 120.566 120.200 0.097 0.000 2.409 526 E HA -0.054 4.330 4.350 0.055 0.000 0.198 526 E C 1.077 177.726 176.600 0.081 0.000 1.024 526 E CA 0.717 57.156 56.400 0.066 0.000 0.861 526 E CB -0.156 29.570 29.700 0.044 0.000 0.788 526 E HN 0.475 nan 8.360 nan 0.000 0.521 527 K N 0.672 121.168 120.400 0.160 0.000 2.400 527 K HA 0.194 4.547 4.320 0.055 0.000 0.194 527 K C 0.997 177.647 176.600 0.084 0.000 1.033 527 K CA 0.794 57.202 56.287 0.201 0.000 1.021 527 K CB 0.833 33.562 32.500 0.382 0.000 0.808 527 K HN 0.339 nan 8.250 nan 0.000 0.505 528 G N -0.191 108.599 108.800 -0.016 0.000 2.270 528 G HA2 -0.102 3.891 3.960 0.055 0.000 0.268 528 G HA3 -0.102 3.891 3.960 0.055 0.000 0.268 528 G C -1.567 173.069 174.900 -0.440 0.000 1.312 528 G CA -0.670 44.264 45.100 -0.278 0.000 1.050 528 G HN -0.139 nan 8.290 nan 0.000 0.474 529 V N 0.808 120.373 119.914 -0.583 0.000 2.384 529 V HA 0.689 4.842 4.120 0.055 0.000 0.287 529 V C -0.804 174.912 176.094 -0.630 0.000 1.020 529 V CA -0.396 61.657 62.300 -0.412 0.000 0.850 529 V CB 0.952 32.660 31.823 -0.193 0.000 0.987 529 V HN 0.559 nan 8.190 nan 0.000 0.436 530 F N 3.916 123.872 119.950 0.009 0.000 2.426 530 F HA 0.640 5.199 4.527 0.052 0.000 0.348 530 F C 0.353 176.162 175.800 0.016 0.000 1.124 530 F CA -0.558 57.452 58.000 0.015 0.000 1.008 530 F CB 1.409 40.417 39.000 0.013 0.000 1.139 530 F HN 0.335 nan 8.300 nan 0.000 0.452 531 R N 1.727 122.319 120.500 0.152 0.000 2.532 531 R HA 0.777 5.150 4.340 0.055 0.000 0.295 531 R C -1.182 175.178 176.300 0.100 0.000 0.968 531 R CA -0.324 55.835 56.100 0.099 0.000 0.916 531 R CB 1.471 31.808 30.300 0.062 0.000 1.124 531 R HN 0.743 nan 8.270 nan 0.000 0.463 532 S N 4.071 119.803 115.700 0.054 0.000 2.548 532 S HA 0.537 5.040 4.470 0.055 0.000 0.276 532 S C -0.881 173.713 174.600 -0.009 0.000 1.129 532 S CA -0.671 57.544 58.200 0.025 0.000 0.931 532 S CB 1.419 64.604 63.200 -0.024 0.000 1.068 532 S HN 0.503 nan 8.310 nan 0.000 0.480 533 I N 1.859 122.425 120.570 -0.007 0.000 2.569 533 I HA 0.506 4.709 4.170 0.055 0.000 0.296 533 I C -0.674 175.419 176.117 -0.040 0.000 1.028 533 I CA -1.205 60.081 61.300 -0.022 0.000 1.082 533 I CB 1.863 39.864 38.000 0.002 0.000 1.264 533 I HN 0.239 nan 8.210 nan 0.000 0.429 534 V N 6.532 126.411 119.914 -0.059 0.000 2.509 534 V HA 0.326 4.479 4.120 0.055 0.000 0.284 534 V C -1.842 174.224 176.094 -0.047 0.000 1.047 534 V CA -1.243 61.019 62.300 -0.064 0.000 0.952 534 V CB 1.054 32.829 31.823 -0.079 0.000 0.988 534 V HN 0.633 nan 8.190 nan 0.000 0.469 535 P HA 0.359 nan 4.420 nan 0.000 0.282 535 P C -0.792 176.485 177.300 -0.038 0.000 1.287 535 P CA -0.540 62.547 63.100 -0.023 0.000 0.792 535 P CB 1.588 33.287 31.700 -0.001 0.000 1.163 536 S N -1.264 114.413 115.700 -0.039 0.000 2.614 536 S HA 0.610 5.113 4.470 0.055 0.000 0.275 536 S C -0.225 174.352 174.600 -0.038 0.000 1.161 536 S CA -0.604 57.571 58.200 -0.042 0.000 0.969 536 S CB 0.374 63.544 63.200 -0.050 0.000 1.059 536 S HN 0.656 nan 8.310 nan 0.000 0.482 537 G N 2.075 110.855 108.800 -0.033 0.000 2.535 537 G HA2 0.764 4.758 3.960 0.055 0.000 0.303 537 G HA3 0.764 4.758 3.960 0.055 0.000 0.303 537 G C -0.470 174.423 174.900 -0.012 0.000 1.237 537 G CA -0.334 44.751 45.100 -0.025 0.000 0.986 537 G HN 1.130 nan 8.290 nan 0.000 0.494 538 A N -1.451 121.374 122.820 0.007 0.000 2.365 538 A HA 0.777 5.130 4.320 0.055 0.000 0.318 538 A C 0.678 178.272 177.584 0.016 0.000 1.091 538 A CA 0.367 52.409 52.037 0.009 0.000 0.763 538 A CB 1.081 20.087 19.000 0.010 0.000 1.248 538 A HN 2.632 nan 8.150 nan 0.000 0.442 539 A N 1.561 124.382 122.820 0.003 0.000 2.687 539 A HA -0.029 4.324 4.320 0.055 0.000 0.299 539 A C 0.786 178.365 177.584 -0.010 0.000 1.497 539 A CA 1.141 53.178 52.037 -0.001 0.000 0.751 539 A CB -2.529 16.479 19.000 0.014 0.000 1.048 539 A HN 2.492 nan 8.150 nan 0.000 0.464 540 T N -1.462 113.082 114.554 -0.016 0.000 2.855 540 T HA 0.469 4.852 4.350 0.055 0.000 0.322 540 T C 1.016 175.696 174.700 -0.033 0.000 1.088 540 T CA 0.012 62.099 62.100 -0.021 0.000 1.104 540 T CB 1.041 69.895 68.868 -0.023 0.000 0.996 540 T HN 1.971 nan 8.240 nan 0.000 0.549 541 G N 0.148 108.932 108.800 -0.027 0.000 2.353 541 G HA2 0.249 4.242 3.960 0.055 0.000 0.239 541 G HA3 0.249 4.242 3.960 0.055 0.000 0.239 541 G C 1.038 175.894 174.900 -0.073 0.000 1.295 541 G CA -0.253 44.826 45.100 -0.035 0.000 0.884 541 G HN 0.950 nan 8.290 nan 0.000 0.537 542 V N 2.524 122.344 119.914 -0.158 0.000 2.688 542 V HA -0.135 4.018 4.120 0.055 0.000 0.256 542 V C 1.678 177.578 176.094 -0.324 0.000 1.084 542 V CA 1.686 63.828 62.300 -0.262 0.000 1.103 542 V CB -0.586 31.020 31.823 -0.361 0.000 0.688 542 V HN 0.793 nan 8.190 nan 0.000 0.480 543 H N -0.073 118.987 119.070 -0.018 0.000 2.551 543 H HA 0.310 4.898 4.556 0.055 0.000 0.271 543 H C 0.754 176.072 175.328 -0.017 0.000 0.984 543 H CA -0.169 55.872 56.048 -0.012 0.000 1.164 543 H CB 0.166 29.923 29.762 -0.008 0.000 1.437 543 H HN 0.614 nan 8.280 nan 0.000 0.550 544 E N 1.023 121.252 120.200 0.049 0.000 2.404 544 E HA 0.328 4.711 4.350 0.055 0.000 0.261 544 E C 0.300 176.907 176.600 0.011 0.000 1.074 544 E CA -0.390 56.024 56.400 0.024 0.000 0.917 544 E CB 1.209 30.909 29.700 -0.000 0.000 0.965 544 E HN 0.211 nan 8.360 nan 0.000 0.433 545 A N 2.258 125.080 122.820 0.004 0.000 2.520 545 A HA 0.017 4.370 4.320 0.055 0.000 0.235 545 A C -0.102 177.473 177.584 -0.016 0.000 1.065 545 A CA -0.345 51.688 52.037 -0.006 0.000 0.764 545 A CB 0.107 19.100 19.000 -0.012 0.000 1.002 545 A HN 0.474 nan 8.150 nan 0.000 0.502 546 L N 1.504 122.715 121.223 -0.019 0.000 2.477 546 L HA 0.133 4.506 4.340 0.055 0.000 0.272 546 L C 0.669 177.518 176.870 -0.035 0.000 1.157 546 L CA 0.612 55.435 54.840 -0.027 0.000 0.889 546 L CB 0.105 42.148 42.059 -0.027 0.000 1.158 546 L HN 0.761 nan 8.230 nan 0.000 0.473 547 E N 6.062 126.238 120.200 -0.040 0.000 2.130 547 E HA 0.168 4.551 4.350 0.055 0.000 0.284 547 E C -0.587 175.980 176.600 -0.054 0.000 1.018 547 E CA -0.540 55.831 56.400 -0.048 0.000 0.817 547 E CB 0.849 30.519 29.700 -0.049 0.000 1.078 547 E HN 0.718 nan 8.360 nan 0.000 0.396 548 M N 5.444 125.010 119.600 -0.057 0.000 2.146 548 M HA 0.238 4.752 4.480 0.055 0.000 0.352 548 M C -0.825 175.428 176.300 -0.078 0.000 1.343 548 M CA -0.227 55.035 55.300 -0.063 0.000 1.115 548 M CB 0.328 32.901 32.600 -0.045 0.000 1.657 548 M HN 0.357 nan 8.290 nan 0.000 0.471 549 R N 3.231 123.674 120.500 -0.096 0.000 2.711 549 R HA 0.284 4.657 4.340 0.055 0.000 0.284 549 R C -0.050 176.158 176.300 -0.152 0.000 0.968 549 R CA -0.669 55.373 56.100 -0.097 0.000 0.924 549 R CB 1.307 31.564 30.300 -0.072 0.000 1.162 549 R HN 0.709 nan 8.270 nan 0.000 0.465 550 D N 0.622 120.958 120.400 -0.105 0.000 2.097 550 D HA -0.021 4.652 4.640 0.055 0.000 0.197 550 D C 1.164 177.388 176.300 -0.127 0.000 0.984 550 D CA 1.909 55.813 54.000 -0.159 0.000 0.826 550 D CB 0.125 41.000 40.800 0.125 0.000 0.973 550 D HN 0.885 nan 8.370 nan 0.000 0.460 551 G N 0.757 109.541 108.800 -0.027 0.000 2.176 551 G HA2 -0.246 3.747 3.960 0.055 0.000 0.253 551 G HA3 -0.246 3.747 3.960 0.055 0.000 0.253 551 G C -0.023 174.893 174.900 0.027 0.000 0.979 551 G CA 0.222 45.315 45.100 -0.012 0.000 0.641 551 G HN 0.355 nan 8.290 nan 0.000 0.530 552 D N 0.839 121.280 120.400 0.068 0.000 2.348 552 D HA 0.205 4.878 4.640 0.055 0.000 0.259 552 D C 1.471 177.812 176.300 0.068 0.000 1.296 552 D CA -0.058 53.988 54.000 0.077 0.000 0.931 552 D CB 0.536 41.404 40.800 0.114 0.000 1.067 552 D HN 0.416 nan 8.370 nan 0.000 0.503 553 K N 1.741 122.167 120.400 0.043 0.000 2.281 553 K HA -0.145 4.208 4.320 0.055 0.000 0.203 553 K C 1.348 177.963 176.600 0.024 0.000 1.046 553 K CA 1.178 57.486 56.287 0.035 0.000 0.938 553 K CB 0.159 32.673 32.500 0.023 0.000 0.737 553 K HN 0.339 nan 8.250 nan 0.000 0.458 554 S N -0.440 115.267 115.700 0.012 0.000 2.575 554 S HA 0.137 4.640 4.470 0.055 0.000 0.215 554 S C -0.081 174.485 174.600 -0.057 0.000 0.966 554 S CA -0.341 57.849 58.200 -0.017 0.000 0.911 554 S CB 0.264 63.450 63.200 -0.022 0.000 0.780 554 S HN 0.015 nan 8.310 nan 0.000 0.514 555 K N 1.076 121.460 120.400 -0.027 0.000 2.541 555 K HA 0.178 4.531 4.320 0.055 0.000 0.250 555 K C -0.849 175.820 176.600 0.115 0.000 0.950 555 K CA -0.466 55.749 56.287 -0.120 0.000 0.805 555 K CB 0.890 33.312 32.500 -0.130 0.000 1.166 555 K HN 0.269 nan 8.250 nan 0.000 0.430 556 W N 4.110 125.435 121.300 0.041 0.000 5.538 556 W HA -0.243 4.452 4.660 0.058 0.000 0.377 556 W C 0.089 176.626 176.519 0.030 0.000 1.406 556 W CA 0.375 57.747 57.345 0.046 0.000 0.940 556 W CB -1.846 27.629 29.460 0.026 0.000 2.536 556 W HN 0.780 nan 8.180 nan 0.000 1.504 557 M N -1.772 117.936 119.600 0.181 0.000 2.762 557 M HA -0.264 4.249 4.480 0.055 0.000 0.190 557 M C 1.420 177.787 176.300 0.110 0.000 0.586 557 M CA 2.339 57.710 55.300 0.118 0.000 0.620 557 M CB -2.600 30.066 32.600 0.110 0.000 2.269 557 M HN 1.063 nan 8.290 nan 0.000 0.563 558 G N -0.198 108.686 108.800 0.140 0.000 2.143 558 G HA2 -0.316 3.677 3.960 0.055 0.000 0.249 558 G HA3 -0.316 3.677 3.960 0.055 0.000 0.249 558 G C 0.617 175.576 174.900 0.098 0.000 0.981 558 G CA 0.720 45.885 45.100 0.108 0.000 0.665 558 G HN 0.579 nan 8.290 nan 0.000 0.528 559 K N 0.636 121.116 120.400 0.134 0.000 2.493 559 K HA 0.379 4.732 4.320 0.055 0.000 0.207 559 K C 1.469 178.046 176.600 -0.038 0.000 1.033 559 K CA 0.080 56.392 56.287 0.042 0.000 1.161 559 K CB 0.775 33.291 32.500 0.026 0.000 0.873 559 K HN 0.384 nan 8.250 nan 0.000 0.491 560 G N 0.735 109.580 108.800 0.075 0.000 2.594 560 G HA2 0.164 4.157 3.960 0.055 0.000 0.243 560 G HA3 0.164 4.157 3.960 0.055 0.000 0.243 560 G C 0.634 175.434 174.900 -0.167 0.000 1.229 560 G CA -0.432 44.606 45.100 -0.104 0.000 0.843 560 G HN 0.130 nan 8.290 nan 0.000 0.578 561 V N 0.263 119.992 119.914 -0.309 0.000 3.006 561 V HA 0.284 4.437 4.120 0.055 0.000 0.357 561 V C 1.719 177.754 176.094 -0.099 0.000 1.377 561 V CA -0.182 62.007 62.300 -0.185 0.000 1.198 561 V CB -0.590 31.082 31.823 -0.250 0.000 1.216 561 V HN 0.628 nan 8.190 nan 0.000 0.520 562 L N -0.393 120.826 121.223 -0.006 0.000 2.042 562 L HA -0.127 4.246 4.340 0.055 0.000 0.210 562 L C 2.709 179.582 176.870 0.006 0.000 1.076 562 L CA 2.209 57.062 54.840 0.021 0.000 0.749 562 L CB -0.838 41.280 42.059 0.099 0.000 0.893 562 L HN 0.439 nan 8.230 nan 0.000 0.432 563 H N -0.205 118.844 119.070 -0.035 0.000 2.353 563 H HA -0.091 4.497 4.556 0.054 0.000 0.300 563 H C 2.294 177.591 175.328 -0.052 0.000 1.090 563 H CA 1.422 57.450 56.048 -0.032 0.000 1.327 563 H CB -0.311 29.437 29.762 -0.023 0.000 1.383 563 H HN 0.339 nan 8.280 nan 0.000 0.508 564 A N 0.307 123.163 122.820 0.061 0.000 1.877 564 A HA -0.138 4.215 4.320 0.055 0.000 0.216 564 A C 2.629 180.179 177.584 -0.057 0.000 1.186 564 A CA 1.732 53.761 52.037 -0.015 0.000 0.620 564 A CB -0.918 18.051 19.000 -0.051 0.000 0.822 564 A HN 0.250 nan 8.150 nan 0.000 0.443 565 V N 0.168 120.030 119.914 -0.086 0.000 2.332 565 V HA -0.286 3.867 4.120 0.055 0.000 0.248 565 V C 2.554 178.576 176.094 -0.119 0.000 1.055 565 V CA 2.473 64.694 62.300 -0.132 0.000 1.038 565 V CB -0.624 31.105 31.823 -0.157 0.000 0.651 565 V HN 0.665 nan 8.190 nan 0.000 0.450 566 K N -0.037 120.311 120.400 -0.087 0.000 2.057 566 K HA -0.173 4.180 4.320 0.055 0.000 0.206 566 K C 2.045 178.614 176.600 -0.052 0.000 1.050 566 K CA 1.417 57.659 56.287 -0.075 0.000 0.935 566 K CB -0.150 32.295 32.500 -0.091 0.000 0.715 566 K HN 0.418 nan 8.250 nan 0.000 0.439 567 N N 0.403 119.080 118.700 -0.038 0.000 2.205 567 N HA -0.145 4.629 4.740 0.055 0.000 0.186 567 N C 1.691 177.188 175.510 -0.022 0.000 1.015 567 N CA 1.073 54.111 53.050 -0.020 0.000 0.862 567 N CB -0.123 38.358 38.487 -0.010 0.000 0.986 567 N HN 0.027 nan 8.380 nan 0.000 0.429 568 V N 1.657 121.542 119.914 -0.049 0.000 2.346 568 V HA -0.112 4.041 4.120 0.055 0.000 0.244 568 V C 1.892 177.964 176.094 -0.037 0.000 1.037 568 V CA 1.216 63.484 62.300 -0.052 0.000 1.029 568 V CB -0.395 31.367 31.823 -0.102 0.000 0.663 568 V HN 0.277 nan 8.190 nan 0.000 0.454 569 N N 0.559 119.221 118.700 -0.063 0.000 2.188 569 N HA -0.127 4.646 4.740 0.055 0.000 0.184 569 N C 1.282 176.804 175.510 0.020 0.000 1.018 569 N CA 1.585 54.620 53.050 -0.024 0.000 0.858 569 N CB -0.212 38.245 38.487 -0.051 0.000 0.989 569 N HN 0.497 nan 8.380 nan 0.000 0.426 570 D N -0.833 119.572 120.400 0.009 0.000 2.389 570 D HA 0.116 4.789 4.640 0.055 0.000 0.206 570 D C 1.646 177.966 176.300 0.032 0.000 1.055 570 D CA 0.159 54.172 54.000 0.022 0.000 0.856 570 D CB 0.698 41.502 40.800 0.007 0.000 0.957 570 D HN 0.032 nan 8.370 nan 0.000 0.509 571 V N 0.131 120.066 119.914 0.034 0.000 3.001 571 V HA 0.113 4.266 4.120 0.055 0.000 0.228 571 V C 2.255 178.404 176.094 0.091 0.000 1.204 571 V CA 0.049 62.377 62.300 0.047 0.000 1.247 571 V CB 0.114 31.951 31.823 0.023 0.000 1.093 571 V HN -0.022 nan 8.190 nan 0.000 0.504 572 I N 1.043 121.671 120.570 0.096 0.000 2.202 572 I HA -0.163 4.040 4.170 0.055 0.000 0.242 572 I C 2.753 179.012 176.117 0.237 0.000 1.091 572 I CA 1.517 62.929 61.300 0.187 0.000 1.368 572 I CB -0.580 37.496 38.000 0.126 0.000 1.058 572 I HN 0.318 nan 8.210 nan 0.000 0.410 573 A N 2.074 124.971 122.820 0.130 0.000 1.859 573 A HA -0.187 4.166 4.320 0.055 0.000 0.218 573 A C 0.302 177.985 177.584 0.165 0.000 1.209 573 A CA 2.459 54.570 52.037 0.123 0.000 0.639 573 A CB -2.266 16.782 19.000 0.080 0.000 0.835 573 A HN 0.307 nan 8.150 nan 0.000 0.450 574 P HA -0.172 nan 4.420 nan 0.000 0.215 574 P C 1.607 178.999 177.300 0.154 0.000 1.153 574 P CA 2.223 65.396 63.100 0.122 0.000 0.853 574 P CB -0.230 31.526 31.700 0.092 0.000 0.788 575 A N -0.601 122.350 122.820 0.219 0.000 1.873 575 A HA -0.161 4.192 4.320 0.055 0.000 0.215 575 A C 2.216 179.966 177.584 0.276 0.000 1.186 575 A CA 1.272 53.493 52.037 0.307 0.000 0.616 575 A CB -1.840 17.412 19.000 0.421 0.000 0.823 575 A HN 0.100 nan 8.150 nan 0.000 0.442 576 F N 0.697 120.737 119.950 0.150 0.000 2.095 576 F HA -0.185 4.377 4.527 0.059 0.000 0.298 576 F C 2.351 178.030 175.800 -0.201 0.000 1.104 576 F CA 2.066 59.949 58.000 -0.195 0.000 1.232 576 F CB -0.263 38.740 39.000 0.005 0.000 0.987 576 F HN 0.036 nan 8.300 nan 0.000 0.475 577 V N 0.313 120.359 119.914 0.220 0.000 2.407 577 V HA -0.311 3.842 4.120 0.055 0.000 0.248 577 V C 2.371 178.469 176.094 0.007 0.000 1.055 577 V CA 2.227 64.602 62.300 0.125 0.000 1.049 577 V CB -0.731 31.163 31.823 0.119 0.000 0.662 577 V HN 0.302 nan 8.190 nan 0.000 0.455 578 K N 0.373 120.774 120.400 0.002 0.000 2.288 578 K HA -0.051 4.302 4.320 0.055 0.000 0.201 578 K C 1.978 178.525 176.600 -0.089 0.000 1.048 578 K CA 1.160 57.436 56.287 -0.020 0.000 0.956 578 K CB -0.183 32.330 32.500 0.021 0.000 0.746 578 K HN 0.446 nan 8.250 nan 0.000 0.461 579 A N 1.142 123.834 122.820 -0.213 0.000 2.119 579 A HA -0.097 4.256 4.320 0.055 0.000 0.216 579 A C 0.493 177.899 177.584 -0.296 0.000 1.152 579 A CA 0.747 52.591 52.037 -0.321 0.000 0.708 579 A CB -0.657 17.915 19.000 -0.713 0.000 0.805 579 A HN 0.718 nan 8.150 nan 0.000 0.460 580 N N -0.512 118.041 118.700 -0.245 0.000 2.667 580 N HA -0.148 4.625 4.740 0.055 0.000 0.263 580 N C -0.707 174.673 175.510 -0.216 0.000 1.038 580 N CA -0.025 52.924 53.050 -0.169 0.000 0.749 580 N CB -0.867 37.560 38.487 -0.100 0.000 0.892 580 N HN 0.535 nan 8.380 nan 0.000 0.546 581 I N 0.362 120.727 120.570 -0.341 0.000 2.581 581 I HA 0.032 4.236 4.170 0.055 0.000 0.288 581 I C 0.732 176.762 176.117 -0.144 0.000 1.047 581 I CA -0.380 60.724 61.300 -0.325 0.000 1.374 581 I CB 0.719 38.350 38.000 -0.616 0.000 1.423 581 I HN 0.234 nan 8.210 nan 0.000 0.549 582 D N 4.464 124.806 120.400 -0.097 0.000 2.365 582 D HA 0.101 4.774 4.640 0.055 0.000 0.237 582 D C 0.989 177.283 176.300 -0.011 0.000 1.190 582 D CA -0.484 53.490 54.000 -0.042 0.000 0.867 582 D CB 1.332 42.112 40.800 -0.033 0.000 1.050 582 D HN 0.355 nan 8.370 nan 0.000 0.491 583 V N 2.518 122.438 119.914 0.010 0.000 2.688 583 V HA -0.196 3.957 4.120 0.055 0.000 0.256 583 V C 1.775 177.888 176.094 0.032 0.000 1.084 583 V CA 1.210 63.532 62.300 0.037 0.000 1.103 583 V CB -0.729 31.090 31.823 -0.008 0.000 0.688 583 V HN 0.406 nan 8.190 nan 0.000 0.480 584 K N 0.473 120.879 120.400 0.010 0.000 2.288 584 K HA -0.040 4.313 4.320 0.055 0.000 0.201 584 K C 0.931 177.602 176.600 0.119 0.000 1.048 584 K CA 1.002 57.326 56.287 0.061 0.000 0.956 584 K CB -0.151 32.363 32.500 0.023 0.000 0.746 584 K HN 0.459 nan 8.250 nan 0.000 0.461 585 D N 1.320 121.758 120.400 0.065 0.000 2.563 585 D HA -0.016 4.657 4.640 0.055 0.000 0.222 585 D C 0.889 177.228 176.300 0.064 0.000 1.145 585 D CA 0.053 54.083 54.000 0.051 0.000 1.001 585 D CB 0.887 41.698 40.800 0.018 0.000 1.049 585 D HN -0.060 nan 8.370 nan 0.000 0.515 586 Q N 2.773 122.625 119.800 0.086 0.000 2.152 586 Q HA -0.189 4.184 4.340 0.055 0.000 0.206 586 Q C 1.486 177.528 176.000 0.070 0.000 0.985 586 Q CA 1.676 57.532 55.803 0.090 0.000 0.863 586 Q CB 0.196 28.981 28.738 0.078 0.000 0.904 586 Q HN 0.348 nan 8.270 nan 0.000 0.422 587 K N -0.737 119.692 120.400 0.047 0.000 2.057 587 K HA -0.096 4.257 4.320 0.055 0.000 0.207 587 K C 2.035 178.663 176.600 0.046 0.000 1.049 587 K CA 1.117 57.427 56.287 0.039 0.000 0.931 587 K CB -0.259 32.255 32.500 0.023 0.000 0.714 587 K HN 0.286 nan 8.250 nan 0.000 0.440 588 A N 1.090 123.932 122.820 0.037 0.000 1.898 588 A HA -0.111 4.242 4.320 0.055 0.000 0.216 588 A C 2.385 180.000 177.584 0.052 0.000 1.181 588 A CA 1.278 53.331 52.037 0.028 0.000 0.620 588 A CB -0.630 18.364 19.000 -0.010 0.000 0.819 588 A HN 0.061 nan 8.150 nan 0.000 0.442 589 V N 0.799 120.756 119.914 0.071 0.000 2.287 589 V HA -0.255 3.898 4.120 0.055 0.000 0.248 589 V C 2.078 178.311 176.094 0.232 0.000 1.053 589 V CA 2.399 64.792 62.300 0.155 0.000 1.027 589 V CB -0.695 31.261 31.823 0.221 0.000 0.646 589 V HN 0.540 nan 8.190 nan 0.000 0.447 590 D N -0.580 119.913 120.400 0.156 0.000 2.234 590 D HA -0.111 4.562 4.640 0.055 0.000 0.205 590 D C 1.815 178.180 176.300 0.108 0.000 0.962 590 D CA 0.876 54.954 54.000 0.130 0.000 0.855 590 D CB -0.224 40.622 40.800 0.077 0.000 0.951 590 D HN 0.421 nan 8.370 nan 0.000 0.500 591 D N 0.103 120.562 120.400 0.098 0.000 2.144 591 D HA -0.119 4.554 4.640 0.055 0.000 0.200 591 D C 1.773 178.125 176.300 0.086 0.000 0.978 591 D CA 0.315 54.356 54.000 0.069 0.000 0.833 591 D CB -0.296 40.536 40.800 0.054 0.000 0.961 591 D HN 0.192 nan 8.370 nan 0.000 0.470 592 F N 1.394 121.339 119.950 -0.008 0.000 2.113 592 F HA -0.112 4.447 4.527 0.054 0.000 0.297 592 F C 2.122 177.940 175.800 0.030 0.000 1.103 592 F CA 1.120 59.109 58.000 -0.019 0.000 1.248 592 F CB -0.324 38.618 39.000 -0.095 0.000 0.999 592 F HN -0.141 nan 8.300 nan 0.000 0.475 593 L N 0.055 121.371 121.223 0.155 0.000 2.017 593 L HA -0.243 4.130 4.340 0.055 0.000 0.208 593 L C 2.516 179.351 176.870 -0.057 0.000 1.073 593 L CA 1.550 56.427 54.840 0.061 0.000 0.745 593 L CB -0.775 41.393 42.059 0.182 0.000 0.894 593 L HN 0.190 nan 8.230 nan 0.000 0.432 594 I N -1.035 119.521 120.570 -0.023 0.000 2.286 594 I HA -0.289 3.914 4.170 0.055 0.000 0.248 594 I C 2.788 178.856 176.117 -0.081 0.000 1.115 594 I CA 1.273 62.549 61.300 -0.040 0.000 1.392 594 I CB -0.241 37.749 38.000 -0.016 0.000 1.065 594 I HN 0.194 nan 8.210 nan 0.000 0.418 595 S N 0.656 116.286 115.700 -0.115 0.000 2.406 595 S HA -0.116 4.387 4.470 0.055 0.000 0.228 595 S C 1.912 176.392 174.600 -0.201 0.000 1.020 595 S CA 0.860 58.977 58.200 -0.139 0.000 0.965 595 S CB -0.176 62.946 63.200 -0.131 0.000 0.798 595 S HN 0.300 nan 8.310 nan 0.000 0.488 596 L N 1.699 122.734 121.223 -0.314 0.000 2.156 596 L HA 0.043 4.416 4.340 0.055 0.000 0.208 596 L C 1.830 178.603 176.870 -0.161 0.000 1.095 596 L CA 2.202 56.853 54.840 -0.314 0.000 0.770 596 L CB -0.712 41.074 42.059 -0.454 0.000 0.914 596 L HN 0.339 nan 8.230 nan 0.000 0.439 597 D N -1.125 119.203 120.400 -0.121 0.000 2.137 597 D HA -0.013 4.660 4.640 0.055 0.000 0.202 597 D C 1.802 178.066 176.300 -0.061 0.000 0.970 597 D CA 1.418 55.374 54.000 -0.072 0.000 0.837 597 D CB -0.021 40.747 40.800 -0.053 0.000 0.981 597 D HN 0.406 nan 8.370 nan 0.000 0.475 598 G N -0.201 108.560 108.800 -0.065 0.000 2.189 598 G HA2 -0.307 3.686 3.960 0.055 0.000 0.267 598 G HA3 -0.307 3.686 3.960 0.055 0.000 0.267 598 G C 0.582 175.460 174.900 -0.036 0.000 0.975 598 G CA 1.298 46.367 45.100 -0.051 0.000 0.644 598 G HN 0.745 nan 8.290 nan 0.000 0.537 599 T N -3.157 111.377 114.554 -0.032 0.000 2.945 599 T HA 0.821 5.204 4.350 0.055 0.000 0.286 599 T C 1.452 176.139 174.700 -0.021 0.000 1.025 599 T CA 0.303 62.389 62.100 -0.023 0.000 1.039 599 T CB 1.946 70.802 68.868 -0.020 0.000 1.068 599 T HN 1.242 nan 8.240 nan 0.000 0.497 600 A N 1.434 124.245 122.820 -0.015 0.000 1.898 600 A HA 0.036 4.389 4.320 0.055 0.000 0.216 600 A C 1.955 179.533 177.584 -0.009 0.000 1.181 600 A CA 0.825 52.855 52.037 -0.012 0.000 0.620 600 A CB -0.660 18.336 19.000 -0.007 0.000 0.819 600 A HN 0.799 nan 8.150 nan 0.000 0.442 601 N N -0.242 118.454 118.700 -0.006 0.000 2.251 601 N HA 0.096 4.869 4.740 0.055 0.000 0.217 601 N C -0.688 174.815 175.510 -0.012 0.000 1.124 601 N CA 0.115 53.162 53.050 -0.004 0.000 0.843 601 N CB 0.145 38.633 38.487 0.002 0.000 1.024 601 N HN 0.410 nan 8.380 nan 0.000 0.501 602 K N -0.432 119.958 120.400 -0.017 0.000 3.035 602 K HA -0.164 4.189 4.320 0.055 0.000 0.262 602 K C 0.842 177.429 176.600 -0.022 0.000 1.024 602 K CA 0.712 56.986 56.287 -0.021 0.000 0.748 602 K CB -1.882 30.605 32.500 -0.022 0.000 1.247 602 K HN 0.285 nan 8.250 nan 0.000 0.482 603 S N -0.590 115.099 115.700 -0.019 0.000 2.496 603 S HA -0.089 4.414 4.470 0.055 0.000 0.224 603 S C 1.674 176.264 174.600 -0.018 0.000 0.996 603 S CA 0.715 58.903 58.200 -0.020 0.000 0.927 603 S CB 0.279 63.469 63.200 -0.018 0.000 0.774 603 S HN 0.468 nan 8.310 nan 0.000 0.524 604 K N 1.356 121.745 120.400 -0.018 0.000 1.991 604 K HA 0.151 4.504 4.320 0.055 0.000 0.207 604 K C 1.855 178.449 176.600 -0.010 0.000 1.045 604 K CA 1.176 57.455 56.287 -0.014 0.000 0.937 604 K CB -0.216 32.272 32.500 -0.020 0.000 0.720 604 K HN 0.384 nan 8.250 nan 0.000 0.438 605 L N -0.317 120.896 121.223 -0.017 0.000 2.354 605 L HA 0.220 4.593 4.340 0.055 0.000 0.212 605 L C 0.541 177.401 176.870 -0.017 0.000 1.091 605 L CA 0.226 55.057 54.840 -0.014 0.000 0.828 605 L CB 0.277 42.323 42.059 -0.021 0.000 0.973 605 L HN 0.521 nan 8.230 nan 0.000 0.461 606 G N -0.595 108.192 108.800 -0.022 0.000 3.055 606 G HA2 -0.049 3.944 3.960 0.055 0.000 0.686 606 G HA3 -0.049 3.944 3.960 0.055 0.000 0.686 606 G C 0.486 175.366 174.900 -0.034 0.000 1.087 606 G CA -0.350 44.732 45.100 -0.028 0.000 0.779 606 G HN 0.145 nan 8.290 nan 0.000 0.599 607 A N 2.013 124.812 122.820 -0.035 0.000 1.972 607 A HA -0.073 4.280 4.320 0.055 0.000 0.219 607 A C 2.252 179.807 177.584 -0.048 0.000 1.169 607 A CA 2.173 54.188 52.037 -0.037 0.000 0.635 607 A CB -0.366 18.614 19.000 -0.034 0.000 0.810 607 A HN 1.698 nan 8.150 nan 0.000 0.446 608 N N 0.295 118.962 118.700 -0.054 0.000 2.571 608 N HA 0.123 4.896 4.740 0.055 0.000 0.189 608 N C 1.164 176.630 175.510 -0.073 0.000 1.154 608 N CA 1.249 54.258 53.050 -0.068 0.000 0.907 608 N CB -0.265 38.177 38.487 -0.076 0.000 0.977 608 N HN 0.389 nan 8.380 nan 0.000 0.449 609 A N 0.659 123.443 122.820 -0.060 0.000 1.973 609 A HA 0.318 4.671 4.320 0.055 0.000 0.210 609 A C 2.225 179.776 177.584 -0.055 0.000 1.200 609 A CA -0.047 51.954 52.037 -0.061 0.000 0.707 609 A CB -0.108 18.866 19.000 -0.045 0.000 0.862 609 A HN 0.173 nan 8.150 nan 0.000 0.461 610 I N -0.531 120.014 120.570 -0.042 0.000 2.277 610 I HA -0.146 4.057 4.170 0.055 0.000 0.243 610 I C 2.375 178.466 176.117 -0.043 0.000 1.094 610 I CA 0.862 62.145 61.300 -0.027 0.000 1.393 610 I CB -0.202 37.789 38.000 -0.015 0.000 1.078 610 I HN 0.355 nan 8.210 nan 0.000 0.417 611 L N 1.486 122.672 121.223 -0.061 0.000 2.043 611 L HA -0.148 4.225 4.340 0.055 0.000 0.212 611 L C 2.335 179.136 176.870 -0.116 0.000 1.075 611 L CA 2.298 57.085 54.840 -0.089 0.000 0.752 611 L CB -1.237 40.765 42.059 -0.096 0.000 0.891 611 L HN 0.215 nan 8.230 nan 0.000 0.432 612 G N -1.182 107.554 108.800 -0.106 0.000 2.446 612 G HA2 -0.233 3.760 3.960 0.055 0.000 0.217 612 G HA3 -0.233 3.760 3.960 0.055 0.000 0.217 612 G C 1.510 176.343 174.900 -0.113 0.000 1.168 612 G CA 1.240 46.274 45.100 -0.110 0.000 0.771 612 G HN 0.364 nan 8.290 nan 0.000 0.551 613 V N 0.638 120.481 119.914 -0.118 0.000 2.358 613 V HA -0.159 3.994 4.120 0.055 0.000 0.246 613 V C 2.985 179.006 176.094 -0.123 0.000 1.047 613 V CA 2.116 64.316 62.300 -0.168 0.000 1.035 613 V CB -0.441 31.253 31.823 -0.216 0.000 0.658 613 V HN 0.483 nan 8.190 nan 0.000 0.452 614 S N -0.116 115.544 115.700 -0.067 0.000 2.359 614 S HA -0.164 4.339 4.470 0.055 0.000 0.224 614 S C 1.935 176.497 174.600 -0.063 0.000 1.035 614 S CA 1.827 60.012 58.200 -0.025 0.000 1.018 614 S CB -0.314 62.871 63.200 -0.025 0.000 0.876 614 S HN 0.516 nan 8.310 nan 0.000 0.448 615 L N 0.899 122.027 121.223 -0.160 0.000 2.056 615 L HA 0.012 4.385 4.340 0.055 0.000 0.207 615 L C 2.970 179.799 176.870 -0.067 0.000 1.078 615 L CA 1.136 55.822 54.840 -0.257 0.000 0.749 615 L CB -0.764 40.973 42.059 -0.536 0.000 0.901 615 L HN 0.405 nan 8.230 nan 0.000 0.433 616 A N 0.220 123.009 122.820 -0.051 0.000 1.972 616 A HA -0.118 4.235 4.320 0.055 0.000 0.219 616 A C 2.536 180.114 177.584 -0.011 0.000 1.169 616 A CA 1.574 53.621 52.037 0.017 0.000 0.635 616 A CB -0.534 18.472 19.000 0.011 0.000 0.810 616 A HN 0.396 nan 8.150 nan 0.000 0.446 617 A N 0.469 123.271 122.820 -0.030 0.000 1.902 617 A HA -0.092 4.261 4.320 0.055 0.000 0.217 617 A C 2.512 180.080 177.584 -0.027 0.000 1.181 617 A CA 2.239 54.264 52.037 -0.021 0.000 0.623 617 A CB -0.986 18.054 19.000 0.066 0.000 0.818 617 A HN 1.006 nan 8.150 nan 0.000 0.443 618 S N 0.073 115.813 115.700 0.067 0.000 2.399 618 S HA -0.194 4.309 4.470 0.055 0.000 0.231 618 S C 1.969 176.591 174.600 0.038 0.000 1.022 618 S CA 1.236 59.538 58.200 0.171 0.000 0.983 618 S CB -0.483 62.912 63.200 0.324 0.000 0.803 618 S HN 0.634 nan 8.310 nan 0.000 0.480 619 R N 1.374 121.868 120.500 -0.011 0.000 2.090 619 R HA 0.169 4.542 4.340 0.055 0.000 0.228 619 R C 2.761 178.683 176.300 -0.629 0.000 1.110 619 R CA 1.120 57.152 56.100 -0.113 0.000 0.973 619 R CB -0.722 29.637 30.300 0.099 0.000 0.869 619 R HN 0.573 nan 8.270 nan 0.000 0.440 620 A N 1.462 123.733 122.820 -0.916 0.000 1.930 620 A HA -0.056 4.297 4.320 0.055 0.000 0.217 620 A C 2.373 179.520 177.584 -0.728 0.000 1.175 620 A CA 1.543 52.702 52.037 -1.463 0.000 0.627 620 A CB -0.473 18.062 19.000 -0.775 0.000 0.815 620 A HN 0.368 nan 8.150 nan 0.000 0.443 621 A N -0.046 122.480 122.820 -0.490 0.000 1.898 621 A HA 0.193 4.546 4.320 0.055 0.000 0.216 621 A C 2.509 179.733 177.584 -0.601 0.000 1.181 621 A CA 1.968 53.713 52.037 -0.485 0.000 0.620 621 A CB -1.033 17.664 19.000 -0.504 0.000 0.819 621 A HN 1.019 nan 8.150 nan 0.000 0.442 622 A N 0.021 122.471 122.820 -0.617 0.000 1.883 622 A HA 0.095 4.448 4.320 0.055 0.000 0.217 622 A C 2.516 179.957 177.584 -0.237 0.000 1.186 622 A CA 2.317 54.118 52.037 -0.394 0.000 0.624 622 A CB -1.093 17.791 19.000 -0.194 0.000 0.822 622 A HN 1.112 nan 8.150 nan 0.000 0.444 623 A N -0.656 122.031 122.820 -0.221 0.000 1.933 623 A HA -0.176 4.177 4.320 0.055 0.000 0.218 623 A C 2.033 179.578 177.584 -0.065 0.000 1.175 623 A CA 1.777 53.777 52.037 -0.061 0.000 0.628 623 A CB -0.504 18.575 19.000 0.131 0.000 0.814 623 A HN 0.692 nan 8.150 nan 0.000 0.444 624 E N 0.064 120.179 120.200 -0.140 0.000 2.106 624 E HA -0.180 4.203 4.350 0.055 0.000 0.192 624 E C 1.556 178.107 176.600 -0.082 0.000 0.984 624 E CA 1.282 57.627 56.400 -0.092 0.000 0.806 624 E CB -0.069 29.559 29.700 -0.119 0.000 0.750 624 E HN 0.627 nan 8.360 nan 0.000 0.458 625 K N 0.311 120.639 120.400 -0.121 0.000 2.459 625 K HA 0.023 4.376 4.320 0.055 0.000 0.193 625 K C 0.321 176.886 176.600 -0.059 0.000 1.030 625 K CA 0.376 56.612 56.287 -0.083 0.000 1.026 625 K CB -0.133 32.310 32.500 -0.096 0.000 0.809 625 K HN 0.199 nan 8.250 nan 0.000 0.504 626 N N 0.627 119.292 118.700 -0.059 0.000 2.758 626 N HA -0.171 4.602 4.740 0.055 0.000 0.248 626 N C -1.010 174.469 175.510 -0.052 0.000 1.076 626 N CA 0.204 53.231 53.050 -0.039 0.000 0.696 626 N CB -0.719 37.755 38.487 -0.021 0.000 0.979 626 N HN 0.104 nan 8.380 nan 0.000 0.550 627 V N -3.082 116.783 119.914 -0.080 0.000 3.102 627 V HA 0.818 4.971 4.120 0.055 0.000 0.312 627 V C -2.527 173.463 176.094 -0.174 0.000 1.135 627 V CA -1.771 60.460 62.300 -0.114 0.000 1.022 627 V CB 1.688 33.451 31.823 -0.100 0.000 1.056 627 V HN -0.119 nan 8.190 nan 0.000 0.436 628 P HA 0.235 nan 4.420 nan 0.000 0.271 628 P C 0.691 177.733 177.300 -0.430 0.000 1.218 628 P CA -0.280 62.562 63.100 -0.430 0.000 0.780 628 P CB 0.759 31.941 31.700 -0.863 0.000 0.901 629 L N 4.426 125.511 121.223 -0.231 0.000 2.021 629 L HA -0.249 4.124 4.340 0.055 0.000 0.215 629 L C 2.089 178.877 176.870 -0.136 0.000 1.074 629 L CA 2.035 56.808 54.840 -0.112 0.000 0.760 629 L CB -1.703 40.326 42.059 -0.050 0.000 0.889 629 L HN 0.519 nan 8.230 nan 0.000 0.433 630 Y N -1.140 119.088 120.300 -0.120 0.000 2.315 630 Y HA -0.170 4.411 4.550 0.052 0.000 0.288 630 Y C 2.413 178.272 175.900 -0.068 0.000 1.154 630 Y CA 1.454 59.467 58.100 -0.144 0.000 1.229 630 Y CB -1.027 37.294 38.460 -0.232 0.000 0.980 630 Y HN 0.196 nan 8.280 nan 0.000 0.540 631 K N 0.365 120.498 120.400 -0.445 0.000 2.031 631 K HA -0.199 4.154 4.320 0.055 0.000 0.205 631 K C 2.107 178.723 176.600 0.025 0.000 1.049 631 K CA 1.865 58.076 56.287 -0.127 0.000 0.939 631 K CB -0.817 31.532 32.500 -0.251 0.000 0.717 631 K HN 0.536 nan 8.250 nan 0.000 0.438 632 H N 0.245 119.253 119.070 -0.103 0.000 2.353 632 H HA 0.021 4.609 4.556 0.054 0.000 0.300 632 H C 1.646 176.977 175.328 0.005 0.000 1.090 632 H CA 2.112 58.133 56.048 -0.044 0.000 1.327 632 H CB -0.174 29.550 29.762 -0.063 0.000 1.383 632 H HN 0.182 nan 8.280 nan 0.000 0.508 633 L N -0.409 120.762 121.223 -0.087 0.000 2.083 633 L HA -0.134 4.239 4.340 0.055 0.000 0.209 633 L C 2.794 179.641 176.870 -0.038 0.000 1.083 633 L CA 0.986 55.770 54.840 -0.094 0.000 0.752 633 L CB -0.725 41.316 42.059 -0.031 0.000 0.899 633 L HN 0.424 nan 8.230 nan 0.000 0.433 634 A N -0.077 122.774 122.820 0.051 0.000 1.930 634 A HA -0.205 4.148 4.320 0.055 0.000 0.217 634 A C 1.918 179.515 177.584 0.022 0.000 1.175 634 A CA 1.801 53.896 52.037 0.097 0.000 0.627 634 A CB -0.405 18.741 19.000 0.244 0.000 0.815 634 A HN 0.347 nan 8.150 nan 0.000 0.443 635 D N 0.280 120.672 120.400 -0.013 0.000 2.097 635 D HA -0.110 4.563 4.640 0.055 0.000 0.197 635 D C 1.965 178.220 176.300 -0.075 0.000 0.984 635 D CA 1.043 55.024 54.000 -0.031 0.000 0.826 635 D CB -0.421 40.374 40.800 -0.009 0.000 0.973 635 D HN 0.443 nan 8.370 nan 0.000 0.460 636 L N 0.688 121.807 121.223 -0.174 0.000 2.127 636 L HA -0.132 4.241 4.340 0.055 0.000 0.211 636 L C 1.964 178.801 176.870 -0.054 0.000 1.089 636 L CA 0.992 55.744 54.840 -0.146 0.000 0.757 636 L CB -0.228 41.694 42.059 -0.228 0.000 0.899 636 L HN -0.066 nan 8.230 nan 0.000 0.434 637 S N -1.113 114.571 115.700 -0.027 0.000 2.575 637 S HA 0.071 4.574 4.470 0.055 0.000 0.215 637 S C 0.489 175.101 174.600 0.020 0.000 0.966 637 S CA -0.239 57.971 58.200 0.017 0.000 0.911 637 S CB 0.144 63.376 63.200 0.053 0.000 0.780 637 S HN 0.302 nan 8.310 nan 0.000 0.514 638 K N 1.409 121.809 120.400 0.001 0.000 3.071 638 K HA -0.134 4.219 4.320 0.055 0.000 0.265 638 K C -0.353 176.242 176.600 -0.009 0.000 1.060 638 K CA 0.252 56.536 56.287 -0.004 0.000 0.767 638 K CB -2.313 30.186 32.500 -0.003 0.000 1.241 638 K HN 0.289 nan 8.250 nan 0.000 0.486 639 S N 0.760 116.456 115.700 -0.005 0.000 2.624 639 S HA 0.158 4.661 4.470 0.055 0.000 0.263 639 S C 0.507 175.062 174.600 -0.075 0.000 1.287 639 S CA -0.768 57.414 58.200 -0.030 0.000 0.990 639 S CB 0.766 63.966 63.200 0.001 0.000 0.950 639 S HN 0.147 nan 8.310 nan 0.000 0.561 640 K N 0.987 121.316 120.400 -0.119 0.000 2.436 640 K HA 0.052 4.405 4.320 0.055 0.000 0.275 640 K C 1.100 177.577 176.600 -0.206 0.000 0.999 640 K CA 0.047 56.247 56.287 -0.146 0.000 0.980 640 K CB 0.159 32.563 32.500 -0.160 0.000 0.919 640 K HN 0.519 nan 8.250 nan 0.000 0.484 641 T N 0.424 114.877 114.554 -0.168 0.000 2.867 641 T HA -0.104 4.279 4.350 0.055 0.000 0.268 641 T C 0.548 175.064 174.700 -0.308 0.000 1.057 641 T CA 1.230 63.223 62.100 -0.179 0.000 1.136 641 T CB -0.049 68.766 68.868 -0.088 0.000 0.874 641 T HN 0.818 nan 8.240 nan 0.000 0.466 642 S N 0.156 115.695 115.700 -0.269 0.000 2.597 642 S HA 0.517 5.020 4.470 0.055 0.000 0.274 642 S C -3.392 171.108 174.600 -0.167 0.000 1.132 642 S CA -1.501 56.542 58.200 -0.261 0.000 0.835 642 S CB 1.538 64.664 63.200 -0.123 0.000 1.092 642 S HN 0.021 nan 8.310 nan 0.000 0.457 643 P HA 0.439 nan 4.420 nan 0.000 0.284 643 P C -1.142 176.076 177.300 -0.136 0.000 1.258 643 P CA -0.386 62.657 63.100 -0.095 0.000 0.824 643 P CB 0.381 32.073 31.700 -0.014 0.000 1.038 644 Y N -0.006 120.300 120.300 0.010 0.000 2.457 644 Y HA 0.162 4.746 4.550 0.057 0.000 0.341 644 Y C 0.859 176.749 175.900 -0.017 0.000 1.240 644 Y CA 0.339 58.435 58.100 -0.006 0.000 1.437 644 Y CB 0.617 39.063 38.460 -0.023 0.000 1.328 644 Y HN 0.017 nan 8.280 nan 0.000 0.588 645 V N 4.984 124.989 119.914 0.152 0.000 2.409 645 V HA 0.208 4.361 4.120 0.055 0.000 0.291 645 V C -0.446 175.687 176.094 0.065 0.000 1.020 645 V CA -1.018 61.330 62.300 0.080 0.000 0.848 645 V CB 1.291 33.134 31.823 0.034 0.000 0.990 645 V HN 0.457 nan 8.190 nan 0.000 0.430 646 L N 8.078 129.360 121.223 0.098 0.000 2.331 646 L HA 0.473 4.847 4.340 0.055 0.000 0.278 646 L C -1.945 175.012 176.870 0.145 0.000 1.106 646 L CA -1.392 53.520 54.840 0.119 0.000 0.824 646 L CB 1.677 43.913 42.059 0.296 0.000 1.142 646 L HN 0.427 nan 8.230 nan 0.000 0.443 647 P HA 0.162 nan 4.420 nan 0.000 0.279 647 P C -0.594 176.877 177.300 0.285 0.000 1.252 647 P CA -0.486 62.694 63.100 0.134 0.000 0.811 647 P CB 1.621 33.391 31.700 0.116 0.000 1.035 648 V N 4.063 124.052 119.914 0.126 0.000 2.461 648 V HA 0.221 4.374 4.120 0.055 0.000 0.275 648 V C -1.756 174.448 176.094 0.183 0.000 1.047 648 V CA -1.500 60.876 62.300 0.127 0.000 0.955 648 V CB 0.833 32.581 31.823 -0.125 0.000 0.988 648 V HN 0.589 nan 8.190 nan 0.000 0.471 649 P HA 0.332 nan 4.420 nan 0.000 0.297 649 P C -1.086 176.193 177.300 -0.036 0.000 1.319 649 P CA -0.455 62.732 63.100 0.145 0.000 0.810 649 P CB 0.730 32.531 31.700 0.168 0.000 0.947 650 F N 3.553 123.458 119.950 -0.074 0.000 2.375 650 F HA 0.292 4.850 4.527 0.051 0.000 0.362 650 F C 0.744 176.492 175.800 -0.087 0.000 1.129 650 F CA -0.341 57.597 58.000 -0.103 0.000 1.154 650 F CB 0.485 39.413 39.000 -0.120 0.000 1.205 650 F HN 0.046 nan 8.300 nan 0.000 0.513 651 L N 3.774 125.001 121.223 0.006 0.000 2.261 651 L HA 0.263 4.636 4.340 0.055 0.000 0.289 651 L C 0.755 177.639 176.870 0.024 0.000 1.059 651 L CA -0.264 54.565 54.840 -0.018 0.000 0.816 651 L CB 0.553 42.566 42.059 -0.076 0.000 1.191 651 L HN 0.559 nan 8.230 nan 0.000 0.431 652 N N 2.907 121.630 118.700 0.038 0.000 2.819 652 N HA 0.040 4.813 4.740 0.055 0.000 0.284 652 N C 1.133 176.694 175.510 0.085 0.000 1.196 652 N CA -0.411 52.681 53.050 0.070 0.000 1.114 652 N CB 0.655 39.185 38.487 0.073 0.000 1.437 652 N HN 0.647 nan 8.380 nan 0.000 0.518 653 V N 1.160 121.141 119.914 0.112 0.000 3.217 653 V HA 0.156 4.309 4.120 0.055 0.000 0.264 653 V C 0.620 176.814 176.094 0.167 0.000 1.135 653 V CA 0.654 63.067 62.300 0.188 0.000 1.142 653 V CB -0.466 31.490 31.823 0.221 0.000 0.754 653 V HN 0.444 nan 8.190 nan 0.000 0.484 654 L N 1.658 122.963 121.223 0.138 0.000 2.470 654 L HA 0.613 4.987 4.340 0.055 0.000 0.268 654 L C -1.455 175.502 176.870 0.145 0.000 0.964 654 L CA -0.436 54.452 54.840 0.080 0.000 0.839 654 L CB 1.952 43.992 42.059 -0.031 0.000 1.276 654 L HN 0.156 nan 8.230 nan 0.000 0.403 655 N N 3.207 121.965 118.700 0.097 0.000 2.443 655 N HA 0.719 5.492 4.740 0.055 0.000 0.295 655 N C -0.231 175.361 175.510 0.136 0.000 1.076 655 N CA -0.258 52.871 53.050 0.133 0.000 0.919 655 N CB 2.225 40.791 38.487 0.132 0.000 1.176 655 N HN 0.789 nan 8.380 nan 0.000 0.487 656 G N -1.375 107.552 108.800 0.211 0.000 3.135 656 G HA2 0.625 4.618 3.960 0.055 0.000 0.278 656 G HA3 0.625 4.618 3.960 0.055 0.000 0.278 656 G C 0.354 175.396 174.900 0.238 0.000 1.302 656 G CA -0.071 45.151 45.100 0.204 0.000 0.880 656 G HN 0.688 nan 8.290 nan 0.000 0.574 657 G N -0.034 108.911 108.800 0.241 0.000 2.660 657 G HA2 -0.227 3.766 3.960 0.055 0.000 0.321 657 G HA3 -0.227 3.766 3.960 0.055 0.000 0.321 657 G C 1.833 176.925 174.900 0.321 0.000 1.246 657 G CA 2.185 47.505 45.100 0.366 0.000 1.000 657 G HN 2.079 nan 8.290 nan 0.000 0.550 658 S N -0.515 115.439 115.700 0.422 0.000 2.522 658 S HA 0.067 4.571 4.470 0.055 0.000 0.227 658 S C 1.560 176.232 174.600 0.121 0.000 0.986 658 S CA 1.749 60.112 58.200 0.271 0.000 0.929 658 S CB -0.115 63.234 63.200 0.248 0.000 0.769 658 S HN 0.739 nan 8.310 nan 0.000 0.529 659 H N 1.740 120.872 119.070 0.105 0.000 2.538 659 H HA 0.744 5.331 4.556 0.051 0.000 0.286 659 H C 0.525 175.882 175.328 0.048 0.000 1.035 659 H CA 0.292 56.383 56.048 0.072 0.000 1.169 659 H CB 0.181 29.989 29.762 0.076 0.000 1.417 659 H HN 0.617 nan 8.280 nan 0.000 0.567 660 A N -1.174 121.715 122.820 0.115 0.000 2.566 660 A HA 0.599 4.952 4.320 0.055 0.000 0.290 660 A C 0.668 178.255 177.584 0.004 0.000 1.071 660 A CA -0.378 51.688 52.037 0.048 0.000 0.658 660 A CB 0.113 19.136 19.000 0.038 0.000 1.285 660 A HN 0.310 nan 8.150 nan 0.000 0.427 661 G N -0.305 108.483 108.800 -0.020 0.000 2.679 661 G HA2 0.620 4.613 3.960 0.055 0.000 0.202 661 G HA3 0.620 4.613 3.960 0.055 0.000 0.202 661 G C 1.136 176.002 174.900 -0.057 0.000 1.566 661 G CA 0.508 45.585 45.100 -0.039 0.000 1.074 661 G HN 2.603 nan 8.290 nan 0.000 0.564 662 G N -1.825 106.942 108.800 -0.055 0.000 2.801 662 G HA2 0.242 4.235 3.960 0.055 0.000 0.244 662 G HA3 0.242 4.235 3.960 0.055 0.000 0.244 662 G C 0.993 175.839 174.900 -0.091 0.000 1.385 662 G CA 0.714 45.778 45.100 -0.060 0.000 0.894 662 G HN 1.711 nan 8.290 nan 0.000 0.562 663 A N -0.934 121.834 122.820 -0.086 0.000 2.195 663 A HA 0.556 4.909 4.320 0.055 0.000 0.210 663 A C 1.438 178.951 177.584 -0.119 0.000 1.165 663 A CA 1.172 53.139 52.037 -0.118 0.000 0.806 663 A CB 0.022 18.974 19.000 -0.080 0.000 0.847 663 A HN 1.901 nan 8.150 nan 0.000 0.482 664 L N 0.809 121.988 121.223 -0.073 0.000 2.771 664 L HA 0.092 4.465 4.340 0.055 0.000 0.278 664 L C 1.344 178.224 176.870 0.018 0.000 1.175 664 L CA 0.607 55.434 54.840 -0.022 0.000 0.973 664 L CB 0.123 42.172 42.059 -0.017 0.000 1.286 664 L HN 0.273 nan 8.230 nan 0.000 0.481 665 A N 6.078 128.911 122.820 0.021 0.000 1.935 665 A HA 0.158 4.511 4.320 0.055 0.000 0.214 665 A C 0.962 178.689 177.584 0.237 0.000 1.178 665 A CA 0.223 52.327 52.037 0.112 0.000 0.640 665 A CB -0.375 18.464 19.000 -0.268 0.000 0.825 665 A HN 0.644 nan 8.150 nan 0.000 0.447 666 L N 0.698 122.033 121.223 0.186 0.000 2.499 666 L HA -0.006 4.367 4.340 0.055 0.000 0.273 666 L C 1.542 178.541 176.870 0.216 0.000 1.195 666 L CA -0.051 54.896 54.840 0.179 0.000 0.882 666 L CB 0.468 42.535 42.059 0.014 0.000 1.133 666 L HN 0.559 nan 8.230 nan 0.000 0.483 667 Q N 2.403 122.280 119.800 0.129 0.000 2.049 667 Q HA -0.035 4.339 4.340 0.055 0.000 0.198 667 Q C -0.162 175.849 176.000 0.020 0.000 0.971 667 Q CA 1.211 57.073 55.803 0.098 0.000 0.833 667 Q CB 0.444 29.210 28.738 0.046 0.000 0.896 667 Q HN 0.657 nan 8.270 nan 0.000 0.434 668 E N -0.591 119.544 120.200 -0.108 0.000 2.248 668 E HA 0.335 4.718 4.350 0.055 0.000 0.267 668 E C -1.578 174.857 176.600 -0.274 0.000 0.877 668 E CA -0.466 55.879 56.400 -0.092 0.000 0.759 668 E CB 1.631 31.271 29.700 -0.099 0.000 1.182 668 E HN 0.056 nan 8.360 nan 0.000 0.418 669 F N 2.753 122.690 119.950 -0.021 0.000 2.434 669 F HA 0.407 4.966 4.527 0.053 0.000 0.355 669 F C -0.073 175.728 175.800 0.002 0.000 1.115 669 F CA -0.578 57.411 58.000 -0.019 0.000 1.010 669 F CB 0.939 39.917 39.000 -0.037 0.000 1.234 669 F HN 0.201 nan 8.300 nan 0.000 0.439 670 M N 4.889 124.551 119.600 0.103 0.000 2.598 670 M HA 0.660 5.173 4.480 0.055 0.000 0.317 670 M C -0.543 175.792 176.300 0.059 0.000 1.201 670 M CA -0.917 54.441 55.300 0.098 0.000 0.971 670 M CB 2.450 35.136 32.600 0.143 0.000 1.657 670 M HN 0.433 nan 8.290 nan 0.000 0.470 671 I N -0.598 119.968 120.570 -0.007 0.000 2.569 671 I HA 0.951 5.154 4.170 0.055 0.000 0.296 671 I C -0.993 174.966 176.117 -0.262 0.000 1.028 671 I CA -0.948 60.300 61.300 -0.088 0.000 1.082 671 I CB 2.039 40.012 38.000 -0.046 0.000 1.264 671 I HN 0.695 nan 8.210 nan 0.000 0.429 672 A N 5.392 127.962 122.820 -0.416 0.000 2.410 672 A HA 0.724 5.077 4.320 0.055 0.000 0.289 672 A C -2.705 174.638 177.584 -0.401 0.000 1.200 672 A CA -1.518 50.096 52.037 -0.704 0.000 0.751 672 A CB 0.881 18.937 19.000 -1.574 0.000 1.161 672 A HN 0.584 nan 8.150 nan 0.000 0.459 673 P HA 0.079 nan 4.420 nan 0.000 0.235 673 P C 1.247 178.537 177.300 -0.015 0.000 1.765 673 P CA 0.359 63.373 63.100 -0.144 0.000 1.034 673 P CB -0.000 31.592 31.700 -0.179 0.000 1.984 674 T N -3.029 111.495 114.554 -0.050 0.000 2.962 674 T HA -0.095 4.288 4.350 0.055 0.000 0.270 674 T C 1.975 176.771 174.700 0.160 0.000 1.088 674 T CA 1.273 63.410 62.100 0.061 0.000 1.127 674 T CB -0.780 68.114 68.868 0.044 0.000 0.883 674 T HN 0.243 nan 8.240 nan 0.000 0.493 675 G N 1.000 109.856 108.800 0.093 0.000 2.848 675 G HA2 0.449 4.442 3.960 0.055 0.000 0.208 675 G HA3 0.449 4.442 3.960 0.055 0.000 0.208 675 G C 0.631 175.583 174.900 0.086 0.000 1.152 675 G CA 0.083 45.237 45.100 0.090 0.000 0.789 675 G HN 0.859 nan 8.290 nan 0.000 0.531 676 A N -0.112 122.761 122.820 0.089 0.000 2.346 676 A HA 0.533 4.886 4.320 0.055 0.000 0.252 676 A C 1.316 178.899 177.584 -0.002 0.000 1.089 676 A CA 0.188 52.185 52.037 -0.067 0.000 0.797 676 A CB 0.634 19.444 19.000 -0.316 0.000 1.047 676 A HN 0.235 nan 8.150 nan 0.000 0.494 677 K N -1.070 119.254 120.400 -0.128 0.000 2.334 677 K HA 0.088 4.441 4.320 0.055 0.000 0.195 677 K C 0.370 176.892 176.600 -0.129 0.000 1.045 677 K CA 1.276 57.550 56.287 -0.022 0.000 1.004 677 K CB 0.183 32.674 32.500 -0.016 0.000 0.837 677 K HN 0.918 nan 8.250 nan 0.000 0.510 678 T N -4.074 110.186 114.554 -0.491 0.000 2.841 678 T HA 0.207 4.590 4.350 0.055 0.000 0.296 678 T C 0.304 174.410 174.700 -0.990 0.000 1.166 678 T CA -0.915 60.880 62.100 -0.509 0.000 1.007 678 T CB 0.667 69.421 68.868 -0.189 0.000 1.253 678 T HN 0.030 nan 8.240 nan 0.000 0.511 679 F N 1.518 121.089 119.950 -0.632 0.000 2.146 679 F HA 0.186 4.741 4.527 0.048 0.000 0.298 679 F C 2.607 178.227 175.800 -0.298 0.000 1.096 679 F CA 1.835 59.587 58.000 -0.414 0.000 1.275 679 F CB -0.759 38.218 39.000 -0.038 0.000 1.008 679 F HN 0.785 nan 8.300 nan 0.000 0.480 680 A N 0.087 122.795 122.820 -0.187 0.000 1.917 680 A HA -0.309 4.044 4.320 0.055 0.000 0.219 680 A C 2.206 179.596 177.584 -0.325 0.000 1.182 680 A CA 2.124 54.038 52.037 -0.206 0.000 0.633 680 A CB -1.104 17.856 19.000 -0.066 0.000 0.819 680 A HN 0.624 nan 8.150 nan 0.000 0.448 681 E N -0.397 119.596 120.200 -0.344 0.000 2.107 681 E HA -0.035 4.348 4.350 0.055 0.000 0.191 681 E C 2.121 178.480 176.600 -0.401 0.000 0.982 681 E CA 0.900 57.110 56.400 -0.318 0.000 0.809 681 E CB -0.270 29.265 29.700 -0.274 0.000 0.756 681 E HN 0.530 nan 8.360 nan 0.000 0.459 682 A N 1.138 123.626 122.820 -0.554 0.000 1.902 682 A HA -0.177 4.176 4.320 0.055 0.000 0.217 682 A C 2.137 179.439 177.584 -0.471 0.000 1.181 682 A CA 1.343 53.088 52.037 -0.487 0.000 0.623 682 A CB -0.703 18.011 19.000 -0.476 0.000 0.818 682 A HN 0.394 nan 8.150 nan 0.000 0.443 683 L N -0.036 120.804 121.223 -0.639 0.000 2.046 683 L HA -0.117 4.256 4.340 0.055 0.000 0.208 683 L C 2.455 179.142 176.870 -0.304 0.000 1.077 683 L CA 2.429 56.958 54.840 -0.519 0.000 0.747 683 L CB -0.740 40.935 42.059 -0.641 0.000 0.896 683 L HN 0.516 nan 8.230 nan 0.000 0.432 684 R N -0.353 119.987 120.500 -0.268 0.000 2.080 684 R HA -0.178 4.195 4.340 0.055 0.000 0.236 684 R C 2.376 178.578 176.300 -0.162 0.000 1.137 684 R CA 2.207 58.212 56.100 -0.158 0.000 0.943 684 R CB -0.469 29.755 30.300 -0.127 0.000 0.846 684 R HN 0.440 nan 8.270 nan 0.000 0.431 685 I N 0.436 120.837 120.570 -0.281 0.000 2.118 685 I HA -0.262 3.941 4.170 0.055 0.000 0.241 685 I C 2.490 178.452 176.117 -0.259 0.000 1.070 685 I CA 1.738 62.768 61.300 -0.450 0.000 1.327 685 I CB -0.776 36.861 38.000 -0.604 0.000 1.034 685 I HN 0.515 nan 8.210 nan 0.000 0.405 686 G N 0.402 109.065 108.800 -0.229 0.000 2.440 686 G HA2 -0.322 3.671 3.960 0.055 0.000 0.218 686 G HA3 -0.322 3.671 3.960 0.055 0.000 0.218 686 G C 1.782 176.623 174.900 -0.098 0.000 1.154 686 G CA 1.253 46.259 45.100 -0.156 0.000 0.767 686 G HN 0.531 nan 8.290 nan 0.000 0.552 687 S N 0.581 116.213 115.700 -0.113 0.000 2.383 687 S HA -0.070 4.433 4.470 0.055 0.000 0.227 687 S C 1.991 176.558 174.600 -0.055 0.000 1.026 687 S CA 1.655 59.785 58.200 -0.117 0.000 0.981 687 S CB -0.366 62.806 63.200 -0.047 0.000 0.818 687 S HN 0.583 nan 8.310 nan 0.000 0.472 688 E N 0.917 121.159 120.200 0.070 0.000 2.051 688 E HA -0.078 4.305 4.350 0.055 0.000 0.192 688 E C 2.206 178.888 176.600 0.136 0.000 0.991 688 E CA 1.347 57.850 56.400 0.172 0.000 0.799 688 E CB -0.434 29.405 29.700 0.232 0.000 0.748 688 E HN 0.394 nan 8.360 nan 0.000 0.449 689 V N 0.853 120.837 119.914 0.118 0.000 2.287 689 V HA -0.293 3.860 4.120 0.055 0.000 0.248 689 V C 2.105 178.234 176.094 0.059 0.000 1.053 689 V CA 2.025 64.385 62.300 0.100 0.000 1.027 689 V CB -0.608 31.265 31.823 0.082 0.000 0.646 689 V HN 0.326 nan 8.190 nan 0.000 0.447 690 Y N 0.648 120.881 120.300 -0.111 0.000 2.165 690 Y HA -0.281 4.307 4.550 0.064 0.000 0.286 690 Y C 2.708 178.526 175.900 -0.136 0.000 1.155 690 Y CA 2.116 60.119 58.100 -0.163 0.000 1.164 690 Y CB -0.394 37.901 38.460 -0.274 0.000 0.978 690 Y HN 0.390 nan 8.280 nan 0.000 0.513 691 H N -0.462 118.600 119.070 -0.014 0.000 2.389 691 H HA -0.109 4.479 4.556 0.052 0.000 0.299 691 H C 2.021 177.281 175.328 -0.113 0.000 1.081 691 H CA 1.359 57.345 56.048 -0.103 0.000 1.345 691 H CB -0.443 29.329 29.762 0.016 0.000 1.393 691 H HN 0.474 nan 8.280 nan 0.000 0.520 692 N N 0.711 119.440 118.700 0.049 0.000 2.188 692 N HA -0.114 4.659 4.740 0.055 0.000 0.184 692 N C 2.087 177.577 175.510 -0.033 0.000 1.018 692 N CA 0.526 53.584 53.050 0.014 0.000 0.858 692 N CB -0.083 38.420 38.487 0.026 0.000 0.989 692 N HN 0.186 nan 8.380 nan 0.000 0.426 693 L N 2.016 123.192 121.223 -0.079 0.000 2.056 693 L HA -0.089 4.284 4.340 0.055 0.000 0.207 693 L C 2.253 179.038 176.870 -0.140 0.000 1.078 693 L CA 1.749 56.530 54.840 -0.098 0.000 0.749 693 L CB -0.488 41.507 42.059 -0.106 0.000 0.901 693 L HN -0.049 nan 8.230 nan 0.000 0.433 694 K N -0.680 119.570 120.400 -0.251 0.000 2.057 694 K HA -0.150 4.203 4.320 0.055 0.000 0.206 694 K C 2.191 178.738 176.600 -0.088 0.000 1.050 694 K CA 1.503 57.657 56.287 -0.221 0.000 0.935 694 K CB -0.171 32.130 32.500 -0.331 0.000 0.715 694 K HN 0.612 nan 8.250 nan 0.000 0.439 695 S N 0.719 116.384 115.700 -0.058 0.000 2.368 695 S HA -0.126 4.377 4.470 0.055 0.000 0.224 695 S C 2.031 176.627 174.600 -0.006 0.000 1.029 695 S CA 0.974 59.160 58.200 -0.022 0.000 0.988 695 S CB -0.587 62.605 63.200 -0.013 0.000 0.838 695 S HN 0.297 nan 8.310 nan 0.000 0.462 696 L N 1.220 122.441 121.223 -0.004 0.000 2.093 696 L HA -0.076 4.297 4.340 0.055 0.000 0.208 696 L C 2.969 179.881 176.870 0.070 0.000 1.085 696 L CA 1.561 56.413 54.840 0.020 0.000 0.755 696 L CB -1.195 40.877 42.059 0.020 0.000 0.904 696 L HN 0.379 nan 8.230 nan 0.000 0.435 697 T N -0.491 114.108 114.554 0.075 0.000 2.777 697 T HA -0.174 4.209 4.350 0.055 0.000 0.266 697 T C 1.900 176.714 174.700 0.190 0.000 1.040 697 T CA 1.226 63.431 62.100 0.175 0.000 1.141 697 T CB -0.056 68.817 68.868 0.010 0.000 0.868 697 T HN 0.282 nan 8.240 nan 0.000 0.444 698 K N 0.904 121.349 120.400 0.075 0.000 2.097 698 K HA -0.022 4.331 4.320 0.055 0.000 0.205 698 K C 2.367 178.993 176.600 0.043 0.000 1.050 698 K CA 0.917 57.238 56.287 0.057 0.000 0.938 698 K CB -0.060 32.452 32.500 0.021 0.000 0.718 698 K HN 0.232 nan 8.250 nan 0.000 0.442 699 K N 1.211 121.626 120.400 0.025 0.000 2.097 699 K HA -0.116 4.237 4.320 0.055 0.000 0.205 699 K C 1.944 178.518 176.600 -0.043 0.000 1.050 699 K CA 1.241 57.523 56.287 -0.007 0.000 0.938 699 K CB 0.180 32.672 32.500 -0.013 0.000 0.718 699 K HN 0.031 nan 8.250 nan 0.000 0.442 700 R N -1.445 119.017 120.500 -0.064 0.000 2.156 700 R HA 0.014 4.387 4.340 0.055 0.000 0.207 700 R C 1.460 177.510 176.300 -0.416 0.000 1.040 700 R CA 0.916 56.855 56.100 -0.267 0.000 1.013 700 R CB 0.133 30.194 30.300 -0.399 0.000 0.931 700 R HN 0.244 nan 8.270 nan 0.000 0.465 701 Y N -0.528 119.755 120.300 -0.029 0.000 2.462 701 Y HA 0.359 4.943 4.550 0.057 0.000 0.253 701 Y C 0.984 176.871 175.900 -0.021 0.000 1.095 701 Y CA 0.291 58.375 58.100 -0.027 0.000 1.283 701 Y CB 1.236 39.676 38.460 -0.032 0.000 1.138 701 Y HN 0.165 nan 8.280 nan 0.000 0.522 702 G N 0.001 108.867 108.800 0.110 0.000 2.555 702 G HA2 0.074 4.067 3.960 0.055 0.000 0.686 702 G HA3 0.074 4.067 3.960 0.055 0.000 0.686 702 G C 0.633 175.567 174.900 0.057 0.000 1.275 702 G CA -0.502 44.635 45.100 0.061 0.000 0.871 702 G HN 0.374 nan 8.290 nan 0.000 0.603 703 A N 0.266 123.107 122.820 0.034 0.000 1.892 703 A HA 0.044 4.397 4.320 0.055 0.000 0.218 703 A C 2.948 180.549 177.584 0.028 0.000 1.188 703 A CA 3.632 55.685 52.037 0.026 0.000 0.631 703 A CB -1.135 17.876 19.000 0.019 0.000 0.822 703 A HN 2.449 nan 8.150 nan 0.000 0.447 704 S N 0.477 116.194 115.700 0.029 0.000 2.365 704 S HA -0.147 4.356 4.470 0.055 0.000 0.225 704 S C 2.086 176.699 174.600 0.021 0.000 1.039 704 S CA 1.756 59.971 58.200 0.025 0.000 1.033 704 S CB -0.950 62.265 63.200 0.025 0.000 0.887 704 S HN 1.098 nan 8.310 nan 0.000 0.447 705 A N 1.758 124.595 122.820 0.028 0.000 2.015 705 A HA 0.282 4.635 4.320 0.055 0.000 0.219 705 A C 2.349 179.925 177.584 -0.014 0.000 1.163 705 A CA 1.311 53.346 52.037 -0.003 0.000 0.646 705 A CB -1.583 17.425 19.000 0.014 0.000 0.806 705 A HN 0.691 nan 8.150 nan 0.000 0.448 706 G N -0.179 108.627 108.800 0.009 0.000 2.498 706 G HA2 -0.121 3.872 3.960 0.055 0.000 0.219 706 G HA3 -0.121 3.872 3.960 0.055 0.000 0.219 706 G C 0.655 175.561 174.900 0.010 0.000 1.119 706 G CA 0.267 45.367 45.100 -0.001 0.000 0.766 706 G HN 0.668 nan 8.290 nan 0.000 0.552 707 N N -0.644 118.069 118.700 0.021 0.000 2.444 707 N HA 0.375 5.148 4.740 0.055 0.000 0.255 707 N C 0.018 175.559 175.510 0.052 0.000 1.255 707 N CA -0.330 52.743 53.050 0.039 0.000 0.933 707 N CB 1.591 40.099 38.487 0.034 0.000 1.143 707 N HN 0.093 nan 8.380 nan 0.000 0.453 708 V N -1.211 118.750 119.914 0.078 0.000 2.834 708 V HA 0.771 4.924 4.120 0.055 0.000 0.313 708 V C 0.781 176.929 176.094 0.090 0.000 1.060 708 V CA -0.695 61.666 62.300 0.101 0.000 0.989 708 V CB 1.072 32.978 31.823 0.140 0.000 1.041 708 V HN 0.644 nan 8.190 nan 0.000 0.459 709 G N 1.119 109.983 108.800 0.107 0.000 2.525 709 G HA2 0.305 4.298 3.960 0.055 0.000 0.287 709 G HA3 0.305 4.298 3.960 0.055 0.000 0.287 709 G C 0.201 175.176 174.900 0.126 0.000 1.350 709 G CA 0.021 45.195 45.100 0.122 0.000 1.039 709 G HN 0.778 nan 8.290 nan 0.000 0.513 710 D N -0.347 120.147 120.400 0.156 0.000 2.190 710 D HA -0.096 4.577 4.640 0.055 0.000 0.200 710 D C 1.869 178.236 176.300 0.112 0.000 0.992 710 D CA 1.233 55.310 54.000 0.128 0.000 0.854 710 D CB 0.191 41.080 40.800 0.149 0.000 0.936 710 D HN 0.621 nan 8.370 nan 0.000 0.462 711 E N -1.033 119.242 120.200 0.125 0.000 2.463 711 E HA 0.276 4.659 4.350 0.055 0.000 0.193 711 E C 1.069 177.723 176.600 0.090 0.000 1.041 711 E CA 0.235 56.705 56.400 0.115 0.000 0.879 711 E CB 0.713 30.490 29.700 0.128 0.000 0.997 711 E HN 0.266 nan 8.360 nan 0.000 0.478 712 G N 1.110 109.963 108.800 0.087 0.000 2.175 712 G HA2 -0.238 3.755 3.960 0.055 0.000 0.244 712 G HA3 -0.238 3.755 3.960 0.055 0.000 0.244 712 G C 0.503 175.481 174.900 0.130 0.000 0.982 712 G CA -0.210 44.932 45.100 0.070 0.000 0.641 712 G HN 0.462 nan 8.290 nan 0.000 0.527 713 G N -0.595 108.295 108.800 0.150 0.000 2.504 713 G HA2 0.723 4.716 3.960 0.055 0.000 0.288 713 G HA3 0.723 4.716 3.960 0.055 0.000 0.288 713 G C 0.574 175.582 174.900 0.179 0.000 1.182 713 G CA 0.221 45.459 45.100 0.230 0.000 0.894 713 G HN 1.522 nan 8.290 nan 0.000 0.521 714 V N -1.715 118.277 119.914 0.131 0.000 2.924 714 V HA 0.637 4.790 4.120 0.055 0.000 0.305 714 V C 0.616 176.705 176.094 -0.008 0.000 1.073 714 V CA -0.193 62.123 62.300 0.027 0.000 1.098 714 V CB 1.197 32.985 31.823 -0.059 0.000 1.000 714 V HN 1.271 nan 8.190 nan 0.000 0.484 715 A N 4.864 127.667 122.820 -0.029 0.000 3.159 715 A HA 0.666 5.019 4.320 0.055 0.000 0.330 715 A C -1.967 175.553 177.584 -0.106 0.000 1.032 715 A CA -1.274 50.737 52.037 -0.044 0.000 0.841 715 A CB -0.067 18.944 19.000 0.019 0.000 1.093 715 A HN 0.832 nan 8.150 nan 0.000 0.478 716 P HA 0.187 nan 4.420 nan 0.000 0.276 716 P C -0.787 176.354 177.300 -0.265 0.000 1.252 716 P CA -0.525 62.369 63.100 -0.344 0.000 0.802 716 P CB 0.829 32.016 31.700 -0.855 0.000 1.035 717 N N 1.657 120.267 118.700 -0.151 0.000 2.605 717 N HA 0.198 4.971 4.740 0.055 0.000 0.258 717 N C 0.130 175.605 175.510 -0.059 0.000 1.156 717 N CA 0.159 53.169 53.050 -0.067 0.000 1.008 717 N CB -0.435 38.056 38.487 0.005 0.000 1.354 717 N HN 0.387 nan 8.380 nan 0.000 0.509 718 I N 1.258 121.750 120.570 -0.129 0.000 2.440 718 I HA 0.016 4.219 4.170 0.055 0.000 0.294 718 I C 1.590 177.676 176.117 -0.052 0.000 0.995 718 I CA -0.368 60.875 61.300 -0.096 0.000 1.306 718 I CB 1.803 39.679 38.000 -0.206 0.000 1.407 718 I HN 0.262 nan 8.210 nan 0.000 0.501 719 Q N 3.470 123.260 119.800 -0.016 0.000 2.165 719 Q HA 0.013 4.386 4.340 0.055 0.000 0.197 719 Q C 0.416 176.399 176.000 -0.029 0.000 0.952 719 Q CA 1.015 56.807 55.803 -0.019 0.000 0.848 719 Q CB 0.366 29.106 28.738 0.003 0.000 0.931 719 Q HN 0.829 nan 8.270 nan 0.000 0.470 720 T N -4.449 110.087 114.554 -0.031 0.000 2.901 720 T HA 0.754 5.137 4.350 0.055 0.000 0.293 720 T C 0.662 175.334 174.700 -0.047 0.000 1.084 720 T CA -0.428 61.657 62.100 -0.024 0.000 1.008 720 T CB 1.155 70.023 68.868 -0.001 0.000 1.170 720 T HN 0.030 nan 8.240 nan 0.000 0.509 721 A N 0.541 123.365 122.820 0.008 0.000 1.930 721 A HA 0.019 4.372 4.320 0.055 0.000 0.217 721 A C 1.969 179.521 177.584 -0.054 0.000 1.175 721 A CA 1.657 53.728 52.037 0.057 0.000 0.627 721 A CB -1.055 18.052 19.000 0.179 0.000 0.815 721 A HN 0.909 nan 8.150 nan 0.000 0.443 722 E N -0.113 120.082 120.200 -0.009 0.000 2.110 722 E HA -0.177 4.206 4.350 0.055 0.000 0.193 722 E C 1.907 178.488 176.600 -0.032 0.000 0.988 722 E CA 1.306 57.715 56.400 0.014 0.000 0.804 722 E CB -0.232 29.555 29.700 0.144 0.000 0.745 722 E HN 0.813 nan 8.360 nan 0.000 0.458 723 E N 0.264 120.441 120.200 -0.038 0.000 2.077 723 E HA -0.200 4.183 4.350 0.055 0.000 0.193 723 E C 1.951 178.481 176.600 -0.117 0.000 0.989 723 E CA 1.044 57.424 56.400 -0.033 0.000 0.800 723 E CB -0.079 29.615 29.700 -0.009 0.000 0.746 723 E HN 0.261 nan 8.360 nan 0.000 0.452 724 A N 1.004 123.662 122.820 -0.269 0.000 1.873 724 A HA -0.127 4.226 4.320 0.055 0.000 0.215 724 A C 2.203 179.551 177.584 -0.394 0.000 1.186 724 A CA 1.075 52.824 52.037 -0.479 0.000 0.616 724 A CB -0.655 17.709 19.000 -1.060 0.000 0.823 724 A HN 0.290 nan 8.150 nan 0.000 0.442 725 L N -0.415 120.578 121.223 -0.384 0.000 2.083 725 L HA -0.184 4.189 4.340 0.055 0.000 0.209 725 L C 1.998 178.749 176.870 -0.198 0.000 1.083 725 L CA 1.343 55.941 54.840 -0.404 0.000 0.752 725 L CB -0.605 40.834 42.059 -1.034 0.000 0.899 725 L HN 0.307 nan 8.230 nan 0.000 0.433 726 D N -0.065 120.295 120.400 -0.066 0.000 2.178 726 D HA -0.167 4.506 4.640 0.055 0.000 0.201 726 D C 2.082 178.412 176.300 0.050 0.000 0.980 726 D CA 1.022 55.090 54.000 0.113 0.000 0.842 726 D CB -0.026 40.849 40.800 0.125 0.000 0.948 726 D HN 0.161 nan 8.370 nan 0.000 0.472 727 L N 0.751 121.971 121.223 -0.006 0.000 2.093 727 L HA -0.105 4.268 4.340 0.055 0.000 0.208 727 L C 1.941 178.809 176.870 -0.004 0.000 1.085 727 L CA 1.166 56.008 54.840 0.003 0.000 0.755 727 L CB -0.312 41.738 42.059 -0.015 0.000 0.904 727 L HN -0.081 nan 8.230 nan 0.000 0.435 728 I N -1.057 119.498 120.570 -0.026 0.000 2.252 728 I HA -0.202 4.001 4.170 0.055 0.000 0.245 728 I C 2.539 178.680 176.117 0.040 0.000 1.102 728 I CA 1.105 62.407 61.300 0.004 0.000 1.385 728 I CB -1.263 36.743 38.000 0.011 0.000 1.064 728 I HN 0.098 nan 8.210 nan 0.000 0.414 729 V N 1.180 121.134 119.914 0.067 0.000 2.343 729 V HA -0.257 3.896 4.120 0.055 0.000 0.247 729 V C 2.204 178.336 176.094 0.064 0.000 1.051 729 V CA 1.819 64.175 62.300 0.094 0.000 1.036 729 V CB -0.689 31.226 31.823 0.154 0.000 0.654 729 V HN 0.334 nan 8.190 nan 0.000 0.451 730 D N 0.533 120.964 120.400 0.052 0.000 2.144 730 D HA -0.139 4.534 4.640 0.055 0.000 0.199 730 D C 2.231 178.547 176.300 0.025 0.000 0.984 730 D CA 1.665 55.686 54.000 0.035 0.000 0.834 730 D CB -0.274 40.544 40.800 0.030 0.000 0.955 730 D HN 0.461 nan 8.370 nan 0.000 0.465 731 A N 0.874 123.709 122.820 0.025 0.000 1.877 731 A HA -0.133 4.220 4.320 0.055 0.000 0.216 731 A C 2.400 180.005 177.584 0.035 0.000 1.186 731 A CA 0.866 52.916 52.037 0.021 0.000 0.620 731 A CB -0.708 18.301 19.000 0.014 0.000 0.822 731 A HN 0.170 nan 8.150 nan 0.000 0.443 732 I N -0.839 119.760 120.570 0.048 0.000 2.127 732 I HA -0.281 3.922 4.170 0.055 0.000 0.241 732 I C 2.559 178.698 176.117 0.036 0.000 1.075 732 I CA 1.943 63.283 61.300 0.067 0.000 1.334 732 I CB -0.261 37.782 38.000 0.072 0.000 1.040 732 I HN 0.241 nan 8.210 nan 0.000 0.405 733 K N 1.154 121.568 120.400 0.024 0.000 2.032 733 K HA -0.158 4.195 4.320 0.055 0.000 0.209 733 K C 2.131 178.715 176.600 -0.026 0.000 1.048 733 K CA 1.718 58.006 56.287 0.001 0.000 0.927 733 K CB -0.401 32.106 32.500 0.012 0.000 0.712 733 K HN 0.314 nan 8.250 nan 0.000 0.441 734 A N 0.325 123.136 122.820 -0.015 0.000 1.940 734 A HA -0.115 4.238 4.320 0.055 0.000 0.219 734 A C 2.238 179.790 177.584 -0.052 0.000 1.176 734 A CA 2.018 54.040 52.037 -0.025 0.000 0.631 734 A CB -0.871 18.124 19.000 -0.008 0.000 0.814 734 A HN 0.411 nan 8.150 nan 0.000 0.446 735 A N -2.033 120.753 122.820 -0.057 0.000 2.168 735 A HA 0.372 4.725 4.320 0.055 0.000 0.215 735 A C 1.923 179.266 177.584 -0.402 0.000 1.152 735 A CA 1.378 53.343 52.037 -0.119 0.000 0.716 735 A CB -0.863 18.164 19.000 0.045 0.000 0.794 735 A HN 1.939 nan 8.150 nan 0.000 0.465 736 G N -1.794 106.820 108.800 -0.310 0.000 2.141 736 G HA2 -0.220 3.773 3.960 0.055 0.000 0.242 736 G HA3 -0.220 3.773 3.960 0.055 0.000 0.242 736 G C 0.294 174.956 174.900 -0.396 0.000 0.982 736 G CA 0.404 45.301 45.100 -0.339 0.000 0.662 736 G HN 0.667 nan 8.290 nan 0.000 0.527 737 H N 0.244 119.314 119.070 0.000 0.000 2.487 737 H HA 0.259 4.848 4.556 0.056 0.000 0.290 737 H C 0.652 175.982 175.328 0.003 0.000 1.081 737 H CA -0.142 55.904 56.048 -0.003 0.000 1.116 737 H CB 0.283 30.037 29.762 -0.013 0.000 1.560 737 H HN 0.526 nan 8.280 nan 0.000 0.548 738 D N 0.054 120.494 120.400 0.067 0.000 2.488 738 D HA 0.167 4.840 4.640 0.055 0.000 0.238 738 D C 1.519 177.854 176.300 0.058 0.000 1.138 738 D CA 1.812 55.846 54.000 0.056 0.000 0.873 738 D CB 0.463 41.282 40.800 0.031 0.000 1.183 738 D HN 0.527 nan 8.370 nan 0.000 0.458 739 G N 3.509 112.343 108.800 0.056 0.000 2.217 739 G HA2 -0.315 3.678 3.960 0.055 0.000 0.246 739 G HA3 -0.315 3.678 3.960 0.055 0.000 0.246 739 G C 1.023 175.956 174.900 0.054 0.000 0.990 739 G CA 0.527 45.657 45.100 0.051 0.000 0.627 739 G HN 0.570 nan 8.290 nan 0.000 0.522 740 K N -0.558 119.878 120.400 0.061 0.000 2.373 740 K HA 0.469 4.822 4.320 0.055 0.000 0.200 740 K C 0.089 176.695 176.600 0.010 0.000 1.054 740 K CA 0.339 56.652 56.287 0.044 0.000 1.065 740 K CB 1.758 34.289 32.500 0.050 0.000 0.886 740 K HN 0.237 nan 8.250 nan 0.000 0.546 741 V N 2.527 122.450 119.914 0.015 0.000 2.487 741 V HA 0.281 4.434 4.120 0.055 0.000 0.298 741 V C -0.240 175.843 176.094 -0.019 0.000 1.028 741 V CA -0.957 61.326 62.300 -0.028 0.000 0.860 741 V CB 1.668 33.485 31.823 -0.010 0.000 0.991 741 V HN 0.005 nan 8.190 nan 0.000 0.427 742 K N 3.683 124.040 120.400 -0.073 0.000 2.288 742 K HA 0.721 5.074 4.320 0.055 0.000 0.234 742 K C -0.761 175.805 176.600 -0.056 0.000 1.037 742 K CA -0.758 55.505 56.287 -0.040 0.000 0.914 742 K CB 2.395 34.869 32.500 -0.042 0.000 1.197 742 K HN 0.473 nan 8.250 nan 0.000 0.471 743 I N -0.070 120.509 120.570 0.015 0.000 2.569 743 I HA 0.426 4.629 4.170 0.055 0.000 0.296 743 I C 0.245 176.416 176.117 0.090 0.000 1.028 743 I CA -0.819 60.507 61.300 0.043 0.000 1.082 743 I CB 2.309 40.357 38.000 0.081 0.000 1.264 743 I HN 0.564 nan 8.210 nan 0.000 0.429 744 G N 5.526 114.396 108.800 0.117 0.000 2.519 744 G HA2 0.830 4.824 3.960 0.055 0.000 0.307 744 G HA3 0.830 4.824 3.960 0.055 0.000 0.307 744 G C -1.351 173.527 174.900 -0.036 0.000 1.266 744 G CA -0.524 44.661 45.100 0.142 0.000 0.970 744 G HN 0.411 nan 8.290 nan 0.000 0.481 745 L N 0.626 121.762 121.223 -0.144 0.000 2.388 745 L HA 0.508 4.881 4.340 0.055 0.000 0.264 745 L C -1.452 175.253 176.870 -0.276 0.000 0.998 745 L CA -0.986 53.669 54.840 -0.308 0.000 0.817 745 L CB 2.819 44.640 42.059 -0.396 0.000 1.338 745 L HN 0.443 nan 8.230 nan 0.000 0.414 746 D N 0.487 120.715 120.400 -0.287 0.000 2.440 746 D HA 0.282 4.956 4.640 0.055 0.000 0.252 746 D C 0.348 176.523 176.300 -0.209 0.000 1.180 746 D CA -0.457 53.417 54.000 -0.211 0.000 0.894 746 D CB 1.485 42.201 40.800 -0.141 0.000 1.111 746 D HN 0.515 nan 8.370 nan 0.000 0.544 747 C N 2.864 122.030 119.300 -0.223 0.000 2.450 747 C HA 0.319 4.812 4.460 0.055 0.000 0.279 747 C C 1.732 176.701 174.990 -0.036 0.000 1.335 747 C CA 0.415 59.364 59.018 -0.114 0.000 1.749 747 C CB -1.257 26.385 27.740 -0.163 0.000 1.963 747 C HN 0.892 nan 8.230 nan 0.000 0.501 748 A N 1.433 124.176 122.820 -0.129 0.000 2.704 748 A HA -0.238 4.115 4.320 0.055 0.000 0.299 748 A C 1.679 179.076 177.584 -0.311 0.000 1.507 748 A CA 0.978 52.933 52.037 -0.136 0.000 0.776 748 A CB -1.951 17.022 19.000 -0.045 0.000 1.027 748 A HN 1.113 nan 8.150 nan 0.000 0.475 749 S N -0.852 114.557 115.700 -0.486 0.000 2.420 749 S HA -0.174 4.329 4.470 0.055 0.000 0.237 749 S C 1.712 175.782 174.600 -0.884 0.000 1.023 749 S CA 1.732 59.282 58.200 -1.083 0.000 0.991 749 S CB -0.582 62.201 63.200 -0.694 0.000 0.792 749 S HN 1.135 nan 8.310 nan 0.000 0.488 750 S N 1.535 116.976 115.700 -0.430 0.000 2.440 750 S HA -0.045 4.458 4.470 0.055 0.000 0.238 750 S C 1.782 176.205 174.600 -0.295 0.000 1.010 750 S CA 1.002 59.045 58.200 -0.263 0.000 0.972 750 S CB -0.353 62.756 63.200 -0.151 0.000 0.774 750 S HN 0.536 nan 8.310 nan 0.000 0.501 751 E N 0.889 120.832 120.200 -0.429 0.000 2.204 751 E HA -0.064 4.319 4.350 0.055 0.000 0.194 751 E C 0.731 176.999 176.600 -0.555 0.000 0.989 751 E CA 0.720 56.876 56.400 -0.407 0.000 0.824 751 E CB -0.099 29.394 29.700 -0.344 0.000 0.756 751 E HN 0.827 nan 8.360 nan 0.000 0.477 752 F N -1.895 117.772 119.950 -0.470 0.000 2.850 752 F HA 0.368 4.928 4.527 0.054 0.000 0.329 752 F C -0.235 175.452 175.800 -0.188 0.000 1.182 752 F CA -1.347 56.373 58.000 -0.467 0.000 1.270 752 F CB -0.413 38.259 39.000 -0.546 0.000 0.979 752 F HN -0.298 nan 8.300 nan 0.000 0.506 753 F N 3.453 123.169 119.950 -0.390 0.000 2.391 753 F HA 0.660 5.220 4.527 0.055 0.000 0.359 753 F C -0.501 175.093 175.800 -0.344 0.000 1.122 753 F CA -1.040 56.667 58.000 -0.489 0.000 1.120 753 F CB 0.713 39.429 39.000 -0.472 0.000 1.142 753 F HN 0.039 nan 8.300 nan 0.000 0.483 754 K N 5.387 125.332 120.400 -0.759 0.000 2.535 754 K HA 0.235 4.589 4.320 0.055 0.000 0.250 754 K C -1.210 175.129 176.600 -0.435 0.000 0.948 754 K CA -0.840 55.124 56.287 -0.538 0.000 0.796 754 K CB 1.767 34.054 32.500 -0.355 0.000 1.216 754 K HN 0.543 nan 8.250 nan 0.000 0.432 755 D N 1.741 121.920 120.400 -0.369 0.000 2.699 755 D HA -0.183 4.490 4.640 0.055 0.000 0.239 755 D C 0.758 176.894 176.300 -0.274 0.000 1.136 755 D CA 1.748 55.627 54.000 -0.202 0.000 0.668 755 D CB -1.147 39.667 40.800 0.024 0.000 1.060 755 D HN 1.118 nan 8.370 nan 0.000 0.429 756 G N -0.956 107.474 108.800 -0.615 0.000 2.166 756 G HA2 -0.369 3.624 3.960 0.055 0.000 0.260 756 G HA3 -0.369 3.624 3.960 0.055 0.000 0.260 756 G C 0.355 175.151 174.900 -0.173 0.000 0.986 756 G CA 1.101 45.996 45.100 -0.342 0.000 0.683 756 G HN 0.455 nan 8.290 nan 0.000 0.527 757 K N -1.057 119.139 120.400 -0.340 0.000 2.395 757 K HA 0.646 4.999 4.320 0.055 0.000 0.245 757 K C -1.147 175.315 176.600 -0.231 0.000 1.017 757 K CA -0.906 55.363 56.287 -0.029 0.000 0.852 757 K CB 1.454 34.104 32.500 0.250 0.000 1.311 757 K HN 0.095 nan 8.250 nan 0.000 0.452 758 Y N 0.328 120.735 120.300 0.178 0.000 2.328 758 Y HA 0.139 4.721 4.550 0.054 0.000 0.336 758 Y C -0.059 175.811 175.900 -0.051 0.000 0.960 758 Y CA -0.877 57.339 58.100 0.193 0.000 1.134 758 Y CB 1.436 40.114 38.460 0.364 0.000 1.166 758 Y HN 0.440 nan 8.280 nan 0.000 0.464 759 D N 4.133 124.414 120.400 -0.197 0.000 2.441 759 D HA 0.164 4.837 4.640 0.055 0.000 0.221 759 D C 0.287 176.462 176.300 -0.207 0.000 1.156 759 D CA 0.047 53.714 54.000 -0.555 0.000 0.896 759 D CB 0.690 40.869 40.800 -1.035 0.000 1.028 759 D HN 0.654 nan 8.370 nan 0.000 0.509 760 L N 2.535 123.640 121.223 -0.197 0.000 2.711 760 L HA 0.078 4.451 4.340 0.055 0.000 0.242 760 L C 0.597 177.382 176.870 -0.142 0.000 1.153 760 L CA 0.443 55.106 54.840 -0.294 0.000 0.898 760 L CB -0.002 41.931 42.059 -0.210 0.000 1.044 760 L HN 0.305 nan 8.230 nan 0.000 0.437 761 D N -1.301 119.068 120.400 -0.051 0.000 2.865 761 D HA 0.010 4.683 4.640 0.055 0.000 0.347 761 D C 1.242 177.518 176.300 -0.040 0.000 1.498 761 D CA -0.396 53.571 54.000 -0.055 0.000 0.787 761 D CB 0.151 40.960 40.800 0.015 0.000 1.190 761 D HN 0.199 nan 8.370 nan 0.000 0.445 762 F N -0.039 119.852 119.950 -0.098 0.000 2.494 762 F HA 0.131 4.690 4.527 0.053 0.000 0.298 762 F C 1.407 177.210 175.800 0.006 0.000 1.106 762 F CA 0.604 58.578 58.000 -0.044 0.000 1.452 762 F CB -0.119 38.876 39.000 -0.008 0.000 1.085 762 F HN -0.118 nan 8.300 nan 0.000 0.569 763 K N 0.359 120.348 120.400 -0.685 0.000 2.426 763 K HA -0.026 4.327 4.320 0.055 0.000 0.193 763 K C 0.112 176.597 176.600 -0.193 0.000 1.028 763 K CA 0.100 56.087 56.287 -0.500 0.000 1.047 763 K CB -0.230 31.912 32.500 -0.596 0.000 0.821 763 K HN 0.185 nan 8.250 nan 0.000 0.513 764 N N 1.598 120.229 118.700 -0.116 0.000 2.462 764 N HA 0.066 4.839 4.740 0.055 0.000 0.242 764 N C -1.836 173.692 175.510 0.029 0.000 1.010 764 N CA -2.213 50.819 53.050 -0.031 0.000 0.939 764 N CB 1.247 39.728 38.487 -0.010 0.000 1.127 764 N HN -0.164 nan 8.380 nan 0.000 0.509 765 P HA -0.119 nan 4.420 nan 0.000 0.222 765 P C -0.507 176.837 177.300 0.073 0.000 1.142 765 P CA 1.106 64.240 63.100 0.056 0.000 0.788 765 P CB 0.331 32.053 31.700 0.036 0.000 0.767 766 N N -0.235 118.503 118.700 0.064 0.000 2.535 766 N HA 0.061 4.834 4.740 0.055 0.000 0.294 766 N C -0.173 175.389 175.510 0.087 0.000 1.408 766 N CA -0.037 53.051 53.050 0.064 0.000 0.927 766 N CB 0.461 38.970 38.487 0.036 0.000 1.276 766 N HN 0.003 nan 8.380 nan 0.000 0.505 767 S N 0.975 116.766 115.700 0.150 0.000 2.549 767 S HA -0.048 4.455 4.470 0.055 0.000 0.283 767 S C 0.073 174.801 174.600 0.214 0.000 1.320 767 S CA -0.256 58.076 58.200 0.220 0.000 1.058 767 S CB 0.549 63.958 63.200 0.349 0.000 0.882 767 S HN 0.198 nan 8.310 nan 0.000 0.498 768 D N 3.384 123.874 120.400 0.151 0.000 2.349 768 D HA 0.031 4.704 4.640 0.055 0.000 0.266 768 D C 1.019 177.262 176.300 -0.095 0.000 1.293 768 D CA 0.249 54.268 54.000 0.031 0.000 0.926 768 D CB 0.635 41.456 40.800 0.036 0.000 1.090 768 D HN 0.701 nan 8.370 nan 0.000 0.502 769 K N 1.976 122.116 120.400 -0.433 0.000 2.211 769 K HA -0.139 4.214 4.320 0.055 0.000 0.203 769 K C 1.639 177.832 176.600 -0.677 0.000 1.050 769 K CA 1.064 56.639 56.287 -1.186 0.000 0.945 769 K CB 0.111 31.955 32.500 -1.092 0.000 0.732 769 K HN 0.374 nan 8.250 nan 0.000 0.451 770 S N 0.049 115.569 115.700 -0.300 0.000 2.515 770 S HA -0.030 4.473 4.470 0.055 0.000 0.231 770 S C 1.230 175.811 174.600 -0.032 0.000 0.987 770 S CA 0.603 58.718 58.200 -0.142 0.000 0.936 770 S CB 0.017 63.164 63.200 -0.088 0.000 0.766 770 S HN 0.269 nan 8.310 nan 0.000 0.528 771 K N -0.174 120.241 120.400 0.026 0.000 2.372 771 K HA 0.161 4.514 4.320 0.055 0.000 0.200 771 K C -0.759 176.030 176.600 0.316 0.000 1.022 771 K CA -0.496 55.880 56.287 0.147 0.000 1.125 771 K CB 0.201 32.783 32.500 0.136 0.000 0.855 771 K HN 0.349 nan 8.250 nan 0.000 0.524 772 W N 2.127 123.455 121.300 0.047 0.000 2.181 772 W HA 0.150 4.844 4.660 0.057 0.000 0.335 772 W C 0.409 176.984 176.519 0.093 0.000 1.310 772 W CA -0.765 56.626 57.345 0.077 0.000 1.226 772 W CB -0.063 29.436 29.460 0.065 0.000 1.155 772 W HN -0.078 nan 8.180 nan 0.000 0.565 773 L N 3.098 124.521 121.223 0.333 0.000 2.343 773 L HA 0.449 4.822 4.340 0.055 0.000 0.275 773 L C 1.101 178.168 176.870 0.328 0.000 1.056 773 L CA -0.829 54.166 54.840 0.259 0.000 0.804 773 L CB 0.886 43.047 42.059 0.170 0.000 1.203 773 L HN 0.425 nan 8.230 nan 0.000 0.440 774 T N -1.565 113.139 114.554 0.250 0.000 2.824 774 T HA 0.278 4.662 4.350 0.055 0.000 0.277 774 T C 1.297 176.169 174.700 0.286 0.000 0.975 774 T CA -0.105 62.151 62.100 0.260 0.000 0.966 774 T CB 1.423 70.381 68.868 0.151 0.000 1.054 774 T HN 0.673 nan 8.240 nan 0.000 0.533 775 G N 0.921 109.877 108.800 0.261 0.000 2.514 775 G HA2 -0.110 3.883 3.960 0.055 0.000 0.217 775 G HA3 -0.110 3.883 3.960 0.055 0.000 0.217 775 G C -0.886 174.042 174.900 0.046 0.000 1.198 775 G CA 0.811 45.992 45.100 0.135 0.000 0.780 775 G HN 0.646 nan 8.290 nan 0.000 0.565 776 P HA -0.067 nan 4.420 nan 0.000 0.216 776 P C 1.965 179.342 177.300 0.128 0.000 1.150 776 P CA 1.275 64.394 63.100 0.031 0.000 0.837 776 P CB -0.036 31.616 31.700 -0.081 0.000 0.786 777 Q N -1.162 118.695 119.800 0.095 0.000 2.079 777 Q HA -0.126 4.247 4.340 0.055 0.000 0.200 777 Q C 2.029 178.033 176.000 0.006 0.000 0.974 777 Q CA 0.932 56.779 55.803 0.074 0.000 0.840 777 Q CB -0.808 27.979 28.738 0.082 0.000 0.898 777 Q HN 0.178 nan 8.270 nan 0.000 0.430 778 L N 0.733 121.946 121.223 -0.016 0.000 2.141 778 L HA -0.044 4.329 4.340 0.055 0.000 0.209 778 L C 2.080 178.679 176.870 -0.452 0.000 1.094 778 L CA 1.766 56.438 54.840 -0.280 0.000 0.763 778 L CB -0.728 41.155 42.059 -0.294 0.000 0.908 778 L HN 0.102 nan 8.230 nan 0.000 0.437 779 A N -0.990 121.811 122.820 -0.031 0.000 1.898 779 A HA -0.186 4.167 4.320 0.055 0.000 0.216 779 A C 2.031 179.686 177.584 0.119 0.000 1.181 779 A CA 1.707 53.758 52.037 0.025 0.000 0.620 779 A CB -0.701 18.542 19.000 0.404 0.000 0.819 779 A HN 0.499 nan 8.150 nan 0.000 0.442 780 D N -0.462 120.059 120.400 0.200 0.000 2.178 780 D HA -0.118 4.555 4.640 0.055 0.000 0.201 780 D C 1.828 178.206 176.300 0.131 0.000 0.980 780 D CA 1.172 55.328 54.000 0.262 0.000 0.842 780 D CB -0.174 40.726 40.800 0.167 0.000 0.948 780 D HN 0.366 nan 8.370 nan 0.000 0.472 781 L N 0.275 121.458 121.223 -0.066 0.000 2.027 781 L HA -0.185 4.188 4.340 0.055 0.000 0.206 781 L C 2.007 178.834 176.870 -0.072 0.000 1.074 781 L CA 1.578 56.343 54.840 -0.125 0.000 0.745 781 L CB -0.886 40.993 42.059 -0.299 0.000 0.898 781 L HN -0.046 nan 8.230 nan 0.000 0.433 782 Y N -0.406 119.824 120.300 -0.118 0.000 2.165 782 Y HA -0.237 4.346 4.550 0.056 0.000 0.286 782 Y C 2.903 178.806 175.900 0.005 0.000 1.155 782 Y CA 1.587 59.596 58.100 -0.150 0.000 1.164 782 Y CB -1.152 37.055 38.460 -0.422 0.000 0.978 782 Y HN 0.351 nan 8.280 nan 0.000 0.513 783 H N -0.508 118.733 119.070 0.284 0.000 2.352 783 H HA -0.136 4.453 4.556 0.056 0.000 0.299 783 H C 2.422 177.841 175.328 0.153 0.000 1.097 783 H CA 1.794 57.979 56.048 0.228 0.000 1.311 783 H CB -0.551 29.330 29.762 0.198 0.000 1.377 783 H HN 0.416 nan 8.280 nan 0.000 0.504 784 S N 0.567 116.415 115.700 0.247 0.000 2.383 784 S HA -0.062 4.441 4.470 0.055 0.000 0.227 784 S C 2.344 177.054 174.600 0.184 0.000 1.026 784 S CA 0.660 58.960 58.200 0.168 0.000 0.981 784 S CB -0.667 62.608 63.200 0.124 0.000 0.818 784 S HN 0.259 nan 8.310 nan 0.000 0.472 785 L N 0.229 121.590 121.223 0.230 0.000 2.109 785 L HA 0.064 4.437 4.340 0.055 0.000 0.207 785 L C 2.873 179.940 176.870 0.329 0.000 1.086 785 L CA 1.244 56.288 54.840 0.340 0.000 0.760 785 L CB -0.565 41.663 42.059 0.281 0.000 0.910 785 L HN 0.313 nan 8.230 nan 0.000 0.437 786 M N -0.455 119.286 119.600 0.235 0.000 2.229 786 M HA -0.208 4.305 4.480 0.055 0.000 0.264 786 M C 2.284 178.668 176.300 0.141 0.000 1.063 786 M CA 1.584 56.996 55.300 0.187 0.000 1.114 786 M CB -0.218 32.485 32.600 0.172 0.000 1.387 786 M HN 0.100 nan 8.290 nan 0.000 0.420 787 K N -0.188 120.286 120.400 0.123 0.000 2.167 787 K HA -0.060 4.293 4.320 0.055 0.000 0.203 787 K C 1.991 178.581 176.600 -0.017 0.000 1.052 787 K CA 0.837 57.159 56.287 0.059 0.000 0.956 787 K CB 0.298 32.834 32.500 0.060 0.000 0.735 787 K HN 0.092 nan 8.250 nan 0.000 0.451 788 R N -0.711 119.740 120.500 -0.081 0.000 2.223 788 R HA 0.105 4.478 4.340 0.055 0.000 0.198 788 R C -0.041 175.930 176.300 -0.549 0.000 0.984 788 R CA 0.560 56.449 56.100 -0.352 0.000 1.018 788 R CB 0.259 30.232 30.300 -0.544 0.000 0.945 788 R HN 0.097 nan 8.270 nan 0.000 0.479 789 Y N 0.519 120.858 120.300 0.065 0.000 2.524 789 Y HA 0.344 4.928 4.550 0.056 0.000 0.344 789 Y C -1.760 174.177 175.900 0.062 0.000 1.012 789 Y CA -2.939 55.200 58.100 0.066 0.000 1.068 789 Y CB 1.387 39.896 38.460 0.082 0.000 1.249 789 Y HN -0.126 nan 8.280 nan 0.000 0.468 790 P HA 0.125 nan 4.420 nan 0.000 0.238 790 P C -0.486 176.894 177.300 0.133 0.000 1.714 790 P CA 0.542 63.725 63.100 0.138 0.000 0.908 790 P CB -0.577 31.189 31.700 0.109 0.000 1.893 791 I N 1.324 121.982 120.570 0.148 0.000 2.396 791 I HA 0.003 4.206 4.170 0.055 0.000 0.289 791 I C 1.690 177.874 176.117 0.111 0.000 1.056 791 I CA -0.236 61.136 61.300 0.119 0.000 1.365 791 I CB 1.467 39.533 38.000 0.111 0.000 1.407 791 I HN -0.035 nan 8.210 nan 0.000 0.509 792 V N 1.586 121.585 119.914 0.142 0.000 3.477 792 V HA 0.323 4.476 4.120 0.055 0.000 0.297 792 V C 0.347 176.581 176.094 0.234 0.000 1.433 792 V CA -0.073 62.349 62.300 0.204 0.000 1.052 792 V CB 0.354 32.373 31.823 0.327 0.000 0.895 792 V HN 0.658 nan 8.190 nan 0.000 0.438 793 S N 0.168 115.959 115.700 0.152 0.000 2.562 793 S HA 0.769 5.272 4.470 0.055 0.000 0.274 793 S C -1.373 173.198 174.600 -0.047 0.000 1.160 793 S CA -0.487 57.754 58.200 0.067 0.000 0.933 793 S CB 1.698 64.927 63.200 0.048 0.000 1.100 793 S HN 0.339 nan 8.310 nan 0.000 0.468 794 I N 3.436 123.942 120.570 -0.106 0.000 2.468 794 I HA 0.418 4.621 4.170 0.055 0.000 0.285 794 I C -0.224 175.763 176.117 -0.217 0.000 1.039 794 I CA -0.489 60.681 61.300 -0.217 0.000 1.074 794 I CB 1.923 39.739 38.000 -0.307 0.000 1.228 794 I HN 0.639 nan 8.210 nan 0.000 0.436 795 E N 5.663 125.723 120.200 -0.233 0.000 2.231 795 E HA 0.147 4.530 4.350 0.055 0.000 0.277 795 E C -0.696 175.773 176.600 -0.219 0.000 0.999 795 E CA -0.473 55.832 56.400 -0.159 0.000 0.827 795 E CB 0.917 30.540 29.700 -0.129 0.000 1.101 795 E HN 0.487 nan 8.360 nan 0.000 0.393 796 D N 4.162 124.519 120.400 -0.072 0.000 2.720 796 D HA -0.158 4.515 4.640 0.055 0.000 0.229 796 D C -1.758 174.198 176.300 -0.575 0.000 1.198 796 D CA 0.408 54.336 54.000 -0.120 0.000 0.639 796 D CB -0.435 40.352 40.800 -0.023 0.000 1.003 796 D HN 0.473 nan 8.370 nan 0.000 0.411 797 P HA -0.123 nan 4.420 nan 0.000 0.222 797 P C 0.323 176.642 177.300 -1.635 0.000 1.147 797 P CA 0.997 63.291 63.100 -1.345 0.000 0.790 797 P CB 0.255 31.006 31.700 -1.581 0.000 0.780 798 F N -0.659 118.660 119.950 -1.050 0.000 2.620 798 F HA 0.598 5.159 4.527 0.056 0.000 0.320 798 F C 0.589 176.249 175.800 -0.233 0.000 1.069 798 F CA -1.658 55.893 58.000 -0.748 0.000 0.953 798 F CB 0.378 38.844 39.000 -0.890 0.000 1.322 798 F HN -0.227 nan 8.300 nan 0.000 0.479 799 A N 0.559 123.400 122.820 0.035 0.000 2.583 799 A HA 0.083 4.436 4.320 0.055 0.000 0.231 799 A C 1.357 178.941 177.584 0.000 0.000 1.065 799 A CA 0.300 52.215 52.037 -0.203 0.000 0.760 799 A CB -0.184 18.201 19.000 -1.024 0.000 1.001 799 A HN 0.955 nan 8.150 nan 0.000 0.509 800 E N 0.029 120.174 120.200 -0.092 0.000 2.401 800 E HA -0.160 4.223 4.350 0.055 0.000 0.199 800 E C -0.416 175.998 176.600 -0.309 0.000 1.023 800 E CA 1.474 57.793 56.400 -0.136 0.000 0.859 800 E CB 0.010 29.682 29.700 -0.048 0.000 0.780 800 E HN 0.634 nan 8.360 nan 0.000 0.523 801 D N 0.462 120.694 120.400 -0.279 0.000 2.594 801 D HA 0.024 4.697 4.640 0.055 0.000 0.256 801 D C -0.597 175.555 176.300 -0.246 0.000 1.393 801 D CA -0.069 53.742 54.000 -0.315 0.000 0.797 801 D CB 0.454 41.290 40.800 0.061 0.000 1.110 801 D HN 0.007 nan 8.370 nan 0.000 0.495 802 D N -0.132 120.121 120.400 -0.245 0.000 3.110 802 D HA 0.062 4.735 4.640 0.055 0.000 0.254 802 D C 1.094 177.482 176.300 0.146 0.000 1.283 802 D CA -0.502 53.480 54.000 -0.030 0.000 0.944 802 D CB -0.283 40.423 40.800 -0.156 0.000 1.066 802 D HN 0.088 nan 8.370 nan 0.000 0.496 803 W N 0.650 122.031 121.300 0.136 0.000 2.304 803 W HA -0.212 4.482 4.660 0.056 0.000 0.315 803 W C 2.254 178.873 176.519 0.166 0.000 1.233 803 W CA 1.251 58.660 57.345 0.107 0.000 1.261 803 W CB -0.303 29.166 29.460 0.014 0.000 1.150 803 W HN 0.322 nan 8.180 nan 0.000 0.494 804 E N 0.308 120.716 120.200 0.347 0.000 2.160 804 E HA -0.215 4.168 4.350 0.055 0.000 0.195 804 E C 2.214 178.906 176.600 0.153 0.000 0.991 804 E CA 1.469 58.007 56.400 0.229 0.000 0.810 804 E CB -0.258 29.543 29.700 0.169 0.000 0.742 804 E HN 0.211 nan 8.360 nan 0.000 0.466 805 A N 0.076 122.930 122.820 0.058 0.000 1.929 805 A HA -0.124 4.229 4.320 0.055 0.000 0.216 805 A C 1.679 179.006 177.584 -0.429 0.000 1.176 805 A CA 1.024 52.864 52.037 -0.330 0.000 0.628 805 A CB -0.904 17.794 19.000 -0.504 0.000 0.816 805 A HN 0.461 nan 8.150 nan 0.000 0.444 806 W N 0.605 121.814 121.300 -0.152 0.000 2.379 806 W HA -0.096 4.596 4.660 0.053 0.000 0.307 806 W C 2.821 179.467 176.519 0.211 0.000 1.200 806 W CA 1.723 59.146 57.345 0.130 0.000 1.297 806 W CB -0.639 28.902 29.460 0.135 0.000 1.140 806 W HN 0.251 nan 8.180 nan 0.000 0.507 807 S N -1.369 114.590 115.700 0.431 0.000 2.383 807 S HA -0.280 4.223 4.470 0.055 0.000 0.229 807 S C 1.698 176.492 174.600 0.324 0.000 1.030 807 S CA 1.581 59.991 58.200 0.350 0.000 1.002 807 S CB -0.786 62.581 63.200 0.278 0.000 0.829 807 S HN 0.397 nan 8.310 nan 0.000 0.467 808 H N 0.074 119.254 119.070 0.183 0.000 2.293 808 H HA -0.106 4.482 4.556 0.055 0.000 0.300 808 H C 2.145 177.618 175.328 0.242 0.000 1.082 808 H CA 1.749 57.891 56.048 0.157 0.000 1.308 808 H CB -0.452 29.354 29.762 0.073 0.000 1.375 808 H HN 0.425 nan 8.280 nan 0.000 0.495 809 F N 1.018 120.992 119.950 0.039 0.000 2.134 809 F HA -0.186 4.374 4.527 0.054 0.000 0.299 809 F C 2.367 178.230 175.800 0.104 0.000 1.097 809 F CA 1.188 59.242 58.000 0.090 0.000 1.264 809 F CB -1.116 38.079 39.000 0.324 0.000 1.001 809 F HN 0.135 nan 8.300 nan 0.000 0.479 810 F N 1.452 121.399 119.950 -0.004 0.000 2.250 810 F HA -0.185 4.375 4.527 0.055 0.000 0.301 810 F C 2.177 177.892 175.800 -0.142 0.000 1.077 810 F CA 1.648 59.573 58.000 -0.126 0.000 1.348 810 F CB -0.537 38.490 39.000 0.045 0.000 1.040 810 F HN -0.078 nan 8.300 nan 0.000 0.509 811 K N -0.986 119.373 120.400 -0.067 0.000 2.152 811 K HA -0.155 4.198 4.320 0.055 0.000 0.206 811 K C 1.542 178.005 176.600 -0.228 0.000 1.048 811 K CA 1.882 58.096 56.287 -0.122 0.000 0.933 811 K CB -0.393 32.068 32.500 -0.066 0.000 0.721 811 K HN 0.445 nan 8.250 nan 0.000 0.447 812 T N -3.969 110.436 114.554 -0.248 0.000 3.111 812 T HA 0.390 4.773 4.350 0.055 0.000 0.284 812 T C 1.584 176.168 174.700 -0.193 0.000 0.983 812 T CA 0.153 62.145 62.100 -0.180 0.000 0.900 812 T CB 0.630 69.450 68.868 -0.080 0.000 1.132 812 T HN 0.066 nan 8.240 nan 0.000 0.531 813 A N 2.283 124.769 122.820 -0.556 0.000 1.859 813 A HA 0.300 4.653 4.320 0.055 0.000 0.218 813 A C 2.468 179.830 177.584 -0.370 0.000 1.209 813 A CA 2.270 53.842 52.037 -0.775 0.000 0.639 813 A CB -1.564 16.777 19.000 -1.099 0.000 0.835 813 A HN 1.705 nan 8.150 nan 0.000 0.450 814 G N -1.612 106.961 108.800 -0.378 0.000 2.176 814 G HA2 -0.237 3.756 3.960 0.055 0.000 0.253 814 G HA3 -0.237 3.756 3.960 0.055 0.000 0.253 814 G C 0.336 175.106 174.900 -0.215 0.000 0.979 814 G CA 0.889 45.842 45.100 -0.245 0.000 0.641 814 G HN 1.761 nan 8.290 nan 0.000 0.530 815 I N -3.592 116.831 120.570 -0.245 0.000 3.264 815 I HA 0.737 4.940 4.170 0.055 0.000 0.315 815 I C 0.037 176.023 176.117 -0.218 0.000 1.154 815 I CA -1.473 59.714 61.300 -0.188 0.000 0.962 815 I CB 1.471 39.422 38.000 -0.082 0.000 1.265 815 I HN 0.063 nan 8.210 nan 0.000 0.463 816 Q N 2.123 121.809 119.800 -0.190 0.000 2.263 816 Q HA 0.220 4.593 4.340 0.055 0.000 0.289 816 Q C -1.325 174.640 176.000 -0.059 0.000 1.061 816 Q CA 0.096 55.808 55.803 -0.151 0.000 0.927 816 Q CB 0.623 29.359 28.738 -0.004 0.000 1.154 816 Q HN 0.488 nan 8.270 nan 0.000 0.378 817 I N 5.746 126.305 120.570 -0.018 0.000 2.382 817 I HA 0.241 4.444 4.170 0.055 0.000 0.285 817 I C -0.547 175.580 176.117 0.018 0.000 1.007 817 I CA -0.627 60.697 61.300 0.039 0.000 1.142 817 I CB 1.275 39.390 38.000 0.192 0.000 1.289 817 I HN 0.416 nan 8.210 nan 0.000 0.453 818 V N 5.608 125.534 119.914 0.020 0.000 2.407 818 V HA 0.626 4.779 4.120 0.055 0.000 0.278 818 V C 0.647 176.830 176.094 0.148 0.000 1.037 818 V CA -0.698 61.609 62.300 0.012 0.000 0.900 818 V CB 1.473 33.267 31.823 -0.048 0.000 0.983 818 V HN 0.829 nan 8.190 nan 0.000 0.459 819 A N 2.943 125.801 122.820 0.063 0.000 2.274 819 A HA 0.630 4.983 4.320 0.055 0.000 0.309 819 A C 0.185 177.779 177.584 0.018 0.000 1.226 819 A CA -0.260 51.787 52.037 0.017 0.000 0.853 819 A CB 0.991 19.860 19.000 -0.220 0.000 1.146 819 A HN 0.889 nan 8.150 nan 0.000 0.518 820 D N 0.704 121.124 120.400 0.034 0.000 3.137 820 D HA 0.009 4.682 4.640 0.055 0.000 0.236 820 D C 0.636 176.929 176.300 -0.012 0.000 1.557 820 D CA 0.509 54.515 54.000 0.011 0.000 1.305 820 D CB 0.223 41.033 40.800 0.016 0.000 1.065 820 D HN 0.368 nan 8.370 nan 0.000 0.290 821 D N 0.224 120.622 120.400 -0.004 0.000 2.312 821 D HA -0.062 4.611 4.640 0.055 0.000 0.211 821 D C 2.032 178.299 176.300 -0.055 0.000 0.964 821 D CA 0.205 54.197 54.000 -0.013 0.000 0.877 821 D CB 0.093 40.886 40.800 -0.012 0.000 0.924 821 D HN 0.184 nan 8.370 nan 0.000 0.515 822 L N 0.750 121.875 121.223 -0.163 0.000 2.056 822 L HA -0.129 4.244 4.340 0.055 0.000 0.207 822 L C 2.143 178.831 176.870 -0.303 0.000 1.078 822 L CA 1.954 56.536 54.840 -0.430 0.000 0.749 822 L CB -0.638 40.862 42.059 -0.932 0.000 0.901 822 L HN 0.059 nan 8.230 nan 0.000 0.433 823 T N -3.976 110.476 114.554 -0.171 0.000 3.015 823 T HA 0.117 4.500 4.350 0.055 0.000 0.250 823 T C 0.976 175.658 174.700 -0.030 0.000 1.057 823 T CA 0.418 62.478 62.100 -0.065 0.000 1.066 823 T CB -0.610 68.255 68.868 -0.006 0.000 0.959 823 T HN 0.636 nan 8.240 nan 0.000 0.488 824 V N 0.605 120.509 119.914 -0.017 0.000 5.043 824 V HA -0.260 3.893 4.120 0.055 0.000 0.267 824 V C 0.381 176.473 176.094 -0.003 0.000 0.597 824 V CA 0.780 63.083 62.300 0.004 0.000 0.703 824 V CB -3.567 28.279 31.823 0.038 0.000 0.558 824 V HN 0.750 nan 8.190 nan 0.000 1.038 825 T N -1.058 113.491 114.554 -0.008 0.000 3.852 825 T HA -0.264 4.119 4.350 0.055 0.000 0.361 825 T C 0.227 174.910 174.700 -0.028 0.000 0.759 825 T CA 1.548 63.638 62.100 -0.017 0.000 1.899 825 T CB -1.558 67.305 68.868 -0.008 0.000 1.822 825 T HN 1.336 nan 8.240 nan 0.000 0.778 826 N N 1.075 119.754 118.700 -0.035 0.000 2.479 826 N HA 0.256 5.029 4.740 0.055 0.000 0.261 826 N C -1.324 174.144 175.510 -0.069 0.000 0.979 826 N CA -2.327 50.697 53.050 -0.044 0.000 0.930 826 N CB 2.139 40.606 38.487 -0.033 0.000 1.172 826 N HN -0.019 nan 8.380 nan 0.000 0.499 827 P HA -0.177 nan 4.420 nan 0.000 0.217 827 P C 0.622 177.854 177.300 -0.113 0.000 1.148 827 P CA 1.397 64.431 63.100 -0.110 0.000 0.828 827 P CB 0.657 32.300 31.700 -0.095 0.000 0.783 828 K N -0.107 120.240 120.400 -0.090 0.000 2.057 828 K HA -0.048 4.305 4.320 0.055 0.000 0.206 828 K C 2.496 179.036 176.600 -0.100 0.000 1.050 828 K CA 1.085 57.316 56.287 -0.094 0.000 0.935 828 K CB -0.202 32.253 32.500 -0.076 0.000 0.715 828 K HN 0.101 nan 8.250 nan 0.000 0.439 829 R N 0.519 120.975 120.500 -0.074 0.000 2.153 829 R HA 0.077 4.450 4.340 0.055 0.000 0.218 829 R C 2.226 178.522 176.300 -0.006 0.000 1.072 829 R CA 0.675 56.763 56.100 -0.020 0.000 0.990 829 R CB -0.116 30.181 30.300 -0.004 0.000 0.889 829 R HN 0.184 nan 8.270 nan 0.000 0.452 830 I N 0.603 121.120 120.570 -0.087 0.000 2.252 830 I HA -0.233 3.970 4.170 0.055 0.000 0.245 830 I C 2.573 178.542 176.117 -0.247 0.000 1.102 830 I CA 1.095 62.285 61.300 -0.183 0.000 1.385 830 I CB -0.419 37.409 38.000 -0.286 0.000 1.064 830 I HN 0.155 nan 8.210 nan 0.000 0.414 831 A N 0.663 123.354 122.820 -0.215 0.000 1.883 831 A HA -0.233 4.120 4.320 0.055 0.000 0.217 831 A C 2.386 179.852 177.584 -0.196 0.000 1.186 831 A CA 2.626 54.537 52.037 -0.210 0.000 0.624 831 A CB -1.159 17.738 19.000 -0.171 0.000 0.822 831 A HN 0.393 nan 8.150 nan 0.000 0.444 832 T N 0.314 114.740 114.554 -0.213 0.000 2.708 832 T HA -0.037 4.346 4.350 0.055 0.000 0.266 832 T C 2.230 176.761 174.700 -0.281 0.000 1.037 832 T CA 1.691 63.576 62.100 -0.359 0.000 1.146 832 T CB -0.520 67.990 68.868 -0.596 0.000 0.865 832 T HN 0.627 nan 8.240 nan 0.000 0.435 833 A N 1.082 123.907 122.820 0.009 0.000 1.908 833 A HA -0.048 4.305 4.320 0.055 0.000 0.218 833 A C 2.295 180.002 177.584 0.205 0.000 1.181 833 A CA 1.288 53.499 52.037 0.291 0.000 0.627 833 A CB -0.806 18.461 19.000 0.445 0.000 0.818 833 A HN 0.537 nan 8.150 nan 0.000 0.445 834 I N -0.690 119.922 120.570 0.069 0.000 2.179 834 I HA -0.228 3.975 4.170 0.055 0.000 0.242 834 I C 2.649 178.774 176.117 0.013 0.000 1.088 834 I CA 1.637 62.966 61.300 0.048 0.000 1.357 834 I CB -0.347 37.535 38.000 -0.198 0.000 1.051 834 I HN 0.453 nan 8.210 nan 0.000 0.409 835 E N 1.918 122.081 120.200 -0.061 0.000 2.077 835 E HA -0.242 4.141 4.350 0.055 0.000 0.193 835 E C 1.816 178.391 176.600 -0.042 0.000 0.989 835 E CA 1.457 57.816 56.400 -0.068 0.000 0.800 835 E CB 0.058 29.683 29.700 -0.125 0.000 0.746 835 E HN 0.467 nan 8.360 nan 0.000 0.452 836 K N 0.351 120.720 120.400 -0.051 0.000 2.444 836 K HA 0.038 4.391 4.320 0.055 0.000 0.193 836 K C 0.065 176.704 176.600 0.066 0.000 1.024 836 K CA 0.065 56.354 56.287 0.002 0.000 1.077 836 K CB 0.183 32.675 32.500 -0.013 0.000 0.833 836 K HN 0.042 nan 8.250 nan 0.000 0.517 837 K N -0.424 119.997 120.400 0.035 0.000 3.257 837 K HA -0.231 4.122 4.320 0.055 0.000 0.270 837 K C 0.486 176.958 176.600 -0.213 0.000 0.984 837 K CA 0.254 56.500 56.287 -0.068 0.000 0.739 837 K CB -1.499 31.054 32.500 0.088 0.000 1.351 837 K HN 0.338 nan 8.250 nan 0.000 0.463 838 A N -0.159 122.591 122.820 -0.116 0.000 2.081 838 A HA 0.491 4.844 4.320 0.055 0.000 0.214 838 A C 0.827 178.341 177.584 -0.116 0.000 1.158 838 A CA 1.302 53.363 52.037 0.040 0.000 0.724 838 A CB 0.308 19.407 19.000 0.166 0.000 0.826 838 A HN 0.723 nan 8.150 nan 0.000 0.463 839 A N -0.676 121.763 122.820 -0.636 0.000 2.493 839 A HA 0.556 4.910 4.320 0.055 0.000 0.300 839 A C -1.416 175.413 177.584 -1.260 0.000 1.152 839 A CA 0.233 51.859 52.037 -0.684 0.000 0.643 839 A CB 0.270 19.062 19.000 -0.346 0.000 1.316 839 A HN 0.294 nan 8.150 nan 0.000 0.469 840 D N -1.407 118.397 120.400 -0.992 0.000 2.651 840 D HA 0.550 5.223 4.640 0.055 0.000 0.280 840 D C -0.309 175.525 176.300 -0.777 0.000 1.496 840 D CA 0.719 54.010 54.000 -1.182 0.000 0.792 840 D CB 0.447 41.179 40.800 -0.113 0.000 1.144 840 D HN 1.396 nan 8.370 nan 0.000 0.470 841 A N 0.164 122.501 122.820 -0.806 0.000 2.540 841 A HA 0.602 4.955 4.320 0.055 0.000 0.297 841 A C -2.015 175.539 177.584 -0.051 0.000 1.056 841 A CA -0.933 50.995 52.037 -0.182 0.000 0.700 841 A CB 1.398 20.378 19.000 -0.033 0.000 1.280 841 A HN 0.214 nan 8.150 nan 0.000 0.398 842 L N 2.013 123.333 121.223 0.162 0.000 2.307 842 L HA 0.808 5.181 4.340 0.055 0.000 0.284 842 L C -1.110 175.782 176.870 0.038 0.000 1.023 842 L CA -0.685 54.250 54.840 0.158 0.000 0.810 842 L CB 1.484 43.648 42.059 0.174 0.000 1.231 842 L HN 0.696 nan 8.230 nan 0.000 0.423 843 L N 5.749 126.986 121.223 0.023 0.000 2.261 843 L HA 0.432 4.805 4.340 0.055 0.000 0.289 843 L C -0.798 176.078 176.870 0.010 0.000 1.059 843 L CA 0.105 54.945 54.840 0.001 0.000 0.816 843 L CB 0.888 42.945 42.059 -0.002 0.000 1.191 843 L HN 0.720 nan 8.230 nan 0.000 0.431 844 L N 6.191 127.419 121.223 0.009 0.000 2.261 844 L HA 0.404 4.777 4.340 0.055 0.000 0.289 844 L C -0.617 176.275 176.870 0.037 0.000 1.059 844 L CA -0.243 54.605 54.840 0.013 0.000 0.816 844 L CB 0.043 42.104 42.059 0.003 0.000 1.191 844 L HN 0.631 nan 8.230 nan 0.000 0.431 845 K N 4.359 124.778 120.400 0.031 0.000 2.507 845 K HA 0.178 4.531 4.320 0.055 0.000 0.253 845 K C 0.917 177.531 176.600 0.024 0.000 0.969 845 K CA -0.456 55.854 56.287 0.039 0.000 0.908 845 K CB 1.938 34.455 32.500 0.028 0.000 1.127 845 K HN 0.582 nan 8.250 nan 0.000 0.437 846 V N 0.233 120.167 119.914 0.032 0.000 2.469 846 V HA -0.287 3.866 4.120 0.055 0.000 0.251 846 V C 1.598 177.678 176.094 -0.024 0.000 1.064 846 V CA 1.993 64.294 62.300 0.002 0.000 1.066 846 V CB -0.544 31.266 31.823 -0.022 0.000 0.667 846 V HN 0.878 nan 8.190 nan 0.000 0.461 847 N N 0.188 118.875 118.700 -0.021 0.000 2.461 847 N HA -0.100 4.673 4.740 0.055 0.000 0.188 847 N C 1.638 177.136 175.510 -0.021 0.000 1.134 847 N CA 0.985 54.016 53.050 -0.031 0.000 0.878 847 N CB -0.139 38.328 38.487 -0.035 0.000 0.972 847 N HN 0.714 nan 8.380 nan 0.000 0.456 848 Q N -0.394 119.399 119.800 -0.011 0.000 2.354 848 Q HA 0.107 4.480 4.340 0.055 0.000 0.203 848 Q C 1.148 177.144 176.000 -0.006 0.000 0.933 848 Q CA 0.538 56.337 55.803 -0.006 0.000 0.901 848 Q CB 0.351 29.090 28.738 0.001 0.000 1.007 848 Q HN 0.331 nan 8.270 nan 0.000 0.495 849 I N -1.917 118.646 120.570 -0.012 0.000 3.718 849 I HA 0.204 4.407 4.170 0.055 0.000 0.297 849 I C 1.159 177.266 176.117 -0.018 0.000 1.220 849 I CA 1.343 62.636 61.300 -0.013 0.000 1.381 849 I CB 0.943 38.934 38.000 -0.015 0.000 1.238 849 I HN 0.189 nan 8.210 nan 0.000 0.448 850 G N 0.173 108.958 108.800 -0.025 0.000 2.278 850 G HA2 -0.196 3.797 3.960 0.055 0.000 0.210 850 G HA3 -0.196 3.797 3.960 0.055 0.000 0.210 850 G C 0.568 175.448 174.900 -0.034 0.000 1.000 850 G CA 0.310 45.391 45.100 -0.031 0.000 0.635 850 G HN 0.728 nan 8.290 nan 0.000 0.495 851 T N -1.997 112.541 114.554 -0.025 0.000 2.901 851 T HA 0.680 5.063 4.350 0.055 0.000 0.293 851 T C 0.953 175.642 174.700 -0.018 0.000 1.084 851 T CA 0.064 62.153 62.100 -0.019 0.000 1.008 851 T CB 2.107 70.978 68.868 0.006 0.000 1.170 851 T HN 0.958 nan 8.240 nan 0.000 0.509 852 L N 1.611 122.826 121.223 -0.013 0.000 2.072 852 L HA 0.145 4.518 4.340 0.055 0.000 0.205 852 L C 2.524 179.417 176.870 0.038 0.000 1.079 852 L CA 1.859 56.710 54.840 0.019 0.000 0.752 852 L CB -1.240 40.847 42.059 0.046 0.000 0.906 852 L HN 0.832 nan 8.230 nan 0.000 0.436 853 S N -0.176 115.543 115.700 0.032 0.000 2.359 853 S HA -0.209 4.294 4.470 0.055 0.000 0.224 853 S C 1.774 176.380 174.600 0.010 0.000 1.035 853 S CA 1.684 59.898 58.200 0.025 0.000 1.018 853 S CB -0.356 62.860 63.200 0.027 0.000 0.876 853 S HN 0.567 nan 8.310 nan 0.000 0.448 854 E N 0.893 121.096 120.200 0.004 0.000 2.106 854 E HA -0.058 4.325 4.350 0.055 0.000 0.192 854 E C 2.242 178.834 176.600 -0.013 0.000 0.984 854 E CA 1.096 57.490 56.400 -0.010 0.000 0.806 854 E CB -0.119 29.573 29.700 -0.012 0.000 0.750 854 E HN 0.330 nan 8.360 nan 0.000 0.458 855 S N 0.839 116.538 115.700 -0.001 0.000 2.368 855 S HA -0.097 4.406 4.470 0.055 0.000 0.224 855 S C 2.031 176.632 174.600 0.002 0.000 1.029 855 S CA 0.703 58.906 58.200 0.004 0.000 0.988 855 S CB -0.112 63.107 63.200 0.031 0.000 0.838 855 S HN 0.199 nan 8.310 nan 0.000 0.462 856 I N 1.281 121.863 120.570 0.019 0.000 2.226 856 I HA -0.201 4.002 4.170 0.055 0.000 0.245 856 I C 2.506 178.618 176.117 -0.008 0.000 1.100 856 I CA 1.137 62.449 61.300 0.021 0.000 1.374 856 I CB -0.244 37.775 38.000 0.033 0.000 1.057 856 I HN 0.182 nan 8.210 nan 0.000 0.413 857 K N 1.730 122.120 120.400 -0.018 0.000 2.032 857 K HA -0.148 4.205 4.320 0.055 0.000 0.209 857 K C 2.049 178.605 176.600 -0.073 0.000 1.048 857 K CA 1.886 58.151 56.287 -0.038 0.000 0.927 857 K CB -0.499 31.980 32.500 -0.036 0.000 0.712 857 K HN 0.270 nan 8.250 nan 0.000 0.441 858 A N 0.393 123.166 122.820 -0.079 0.000 1.940 858 A HA -0.073 4.280 4.320 0.055 0.000 0.219 858 A C 2.364 179.845 177.584 -0.171 0.000 1.176 858 A CA 2.144 54.111 52.037 -0.117 0.000 0.631 858 A CB -1.031 17.917 19.000 -0.087 0.000 0.814 858 A HN 0.442 nan 8.150 nan 0.000 0.446 859 A N -0.738 121.984 122.820 -0.163 0.000 1.898 859 A HA -0.170 4.183 4.320 0.055 0.000 0.216 859 A C 2.121 179.516 177.584 -0.315 0.000 1.181 859 A CA 1.562 53.416 52.037 -0.304 0.000 0.620 859 A CB -0.518 18.366 19.000 -0.194 0.000 0.819 859 A HN 0.653 nan 8.150 nan 0.000 0.442 860 Q N -0.405 119.340 119.800 -0.091 0.000 2.079 860 Q HA -0.169 4.204 4.340 0.055 0.000 0.200 860 Q C 1.462 177.435 176.000 -0.045 0.000 0.974 860 Q CA 1.419 57.235 55.803 0.022 0.000 0.840 860 Q CB -0.241 28.515 28.738 0.030 0.000 0.898 860 Q HN 0.553 nan 8.270 nan 0.000 0.430 861 D N 0.118 120.441 120.400 -0.128 0.000 2.144 861 D HA -0.100 4.573 4.640 0.055 0.000 0.199 861 D C 1.978 178.106 176.300 -0.288 0.000 0.984 861 D CA 1.124 55.012 54.000 -0.187 0.000 0.834 861 D CB -0.117 40.553 40.800 -0.216 0.000 0.955 861 D HN 0.056 nan 8.370 nan 0.000 0.465 862 S N 0.183 115.677 115.700 -0.344 0.000 2.348 862 S HA -0.116 4.387 4.470 0.055 0.000 0.221 862 S C 1.787 176.306 174.600 -0.136 0.000 1.033 862 S CA 0.626 58.579 58.200 -0.412 0.000 1.010 862 S CB -0.406 62.610 63.200 -0.306 0.000 0.891 862 S HN 0.160 nan 8.310 nan 0.000 0.442 863 F N 2.058 121.995 119.950 -0.022 0.000 2.161 863 F HA -0.022 4.537 4.527 0.054 0.000 0.300 863 F C 2.603 178.398 175.800 -0.009 0.000 1.089 863 F CA 0.233 58.245 58.000 0.020 0.000 1.282 863 F CB -1.250 37.755 39.000 0.007 0.000 1.010 863 F HN 0.191 nan 8.300 nan 0.000 0.485 864 A N -0.371 122.523 122.820 0.124 0.000 2.019 864 A HA 0.080 4.433 4.320 0.055 0.000 0.219 864 A C 2.195 179.782 177.584 0.004 0.000 1.164 864 A CA 1.441 53.501 52.037 0.038 0.000 0.644 864 A CB -1.008 17.981 19.000 -0.017 0.000 0.805 864 A HN 0.247 nan 8.150 nan 0.000 0.449 865 A N -1.888 120.900 122.820 -0.053 0.000 2.307 865 A HA 0.449 4.802 4.320 0.055 0.000 0.218 865 A C 1.622 179.314 177.584 0.180 0.000 1.228 865 A CA 0.998 53.003 52.037 -0.054 0.000 0.857 865 A CB -0.852 17.931 19.000 -0.362 0.000 0.897 865 A HN 1.801 nan 8.150 nan 0.000 0.495 866 G N -2.297 106.645 108.800 0.237 0.000 2.143 866 G HA2 -0.257 3.736 3.960 0.055 0.000 0.249 866 G HA3 -0.257 3.736 3.960 0.055 0.000 0.249 866 G C -0.094 175.127 174.900 0.536 0.000 0.981 866 G CA 0.212 45.520 45.100 0.346 0.000 0.665 866 G HN 0.361 nan 8.290 nan 0.000 0.528 867 W N 0.382 121.776 121.300 0.158 0.000 2.183 867 W HA 0.645 5.338 4.660 0.053 0.000 0.348 867 W C 1.026 177.547 176.519 0.005 0.000 1.257 867 W CA 0.168 57.561 57.345 0.080 0.000 1.324 867 W CB 0.428 29.886 29.460 -0.003 0.000 1.144 867 W HN 0.430 nan 8.180 nan 0.000 0.622 868 G N -0.246 108.555 108.800 0.002 0.000 2.511 868 G HA2 0.597 4.590 3.960 0.055 0.000 0.316 868 G HA3 0.597 4.590 3.960 0.055 0.000 0.316 868 G C -1.779 173.135 174.900 0.024 0.000 1.210 868 G CA -0.674 44.346 45.100 -0.134 0.000 0.969 868 G HN 0.265 nan 8.290 nan 0.000 0.492 869 V N 1.014 120.957 119.914 0.049 0.000 2.567 869 V HA 0.380 4.533 4.120 0.055 0.000 0.298 869 V C -0.375 175.739 176.094 0.034 0.000 1.047 869 V CA -0.455 61.811 62.300 -0.056 0.000 0.880 869 V CB 1.648 33.263 31.823 -0.346 0.000 1.009 869 V HN 0.797 nan 8.190 nan 0.000 0.429 870 M N 5.857 125.458 119.600 0.001 0.000 2.066 870 M HA 0.536 5.049 4.480 0.055 0.000 0.340 870 M C -0.920 175.380 176.300 -0.000 0.000 1.053 870 M CA -0.453 54.840 55.300 -0.012 0.000 0.983 870 M CB 1.270 33.800 32.600 -0.116 0.000 1.520 870 M HN 0.464 nan 8.290 nan 0.000 0.428 871 V N 3.812 123.744 119.914 0.030 0.000 2.637 871 V HA 0.266 4.420 4.120 0.055 0.000 0.296 871 V C 0.216 176.333 176.094 0.039 0.000 1.046 871 V CA 0.105 62.431 62.300 0.043 0.000 1.066 871 V CB 1.277 33.136 31.823 0.059 0.000 0.968 871 V HN 0.910 nan 8.190 nan 0.000 0.483 872 S N 2.674 118.414 115.700 0.066 0.000 2.569 872 S HA 0.585 5.088 4.470 0.055 0.000 0.280 872 S C -0.495 174.219 174.600 0.190 0.000 1.111 872 S CA -0.801 57.462 58.200 0.105 0.000 0.887 872 S CB 1.296 64.561 63.200 0.108 0.000 1.095 872 S HN 0.977 nan 8.310 nan 0.000 0.476 873 H N 1.443 120.536 119.070 0.037 0.000 2.584 873 H HA 0.761 5.342 4.556 0.042 0.000 0.299 873 H C -0.240 175.105 175.328 0.029 0.000 1.548 873 H CA -1.203 54.870 56.048 0.041 0.000 1.544 873 H CB 0.461 30.249 29.762 0.043 0.000 1.732 873 H HN 0.300 nan 8.280 nan 0.000 0.813 874 R N -0.319 120.098 120.500 -0.138 0.000 2.854 874 R HA 0.130 4.503 4.340 0.055 0.000 0.271 874 R C 1.121 177.178 176.300 -0.404 0.000 0.996 874 R CA -0.284 55.689 56.100 -0.212 0.000 0.961 874 R CB 1.499 31.751 30.300 -0.081 0.000 1.182 874 R HN 0.931 nan 8.270 nan 0.000 0.479 875 S N -0.537 115.013 115.700 -0.249 0.000 2.419 875 S HA -0.079 4.424 4.470 0.055 0.000 0.235 875 S C 1.039 175.584 174.600 -0.092 0.000 1.019 875 S CA 0.916 59.022 58.200 -0.158 0.000 0.982 875 S CB -0.142 63.089 63.200 0.051 0.000 0.789 875 S HN 0.681 nan 8.310 nan 0.000 0.490 876 G N 1.465 110.222 108.800 -0.072 0.000 2.428 876 G HA2 0.554 4.547 3.960 0.055 0.000 0.320 876 G HA3 0.554 4.547 3.960 0.055 0.000 0.320 876 G C -0.457 174.424 174.900 -0.030 0.000 1.098 876 G CA -0.466 44.615 45.100 -0.031 0.000 0.984 876 G HN 0.122 nan 8.290 nan 0.000 0.444 877 E N 0.336 120.535 120.200 -0.002 0.000 2.396 877 E HA 0.717 5.100 4.350 0.055 0.000 0.251 877 E C 0.374 177.000 176.600 0.043 0.000 0.949 877 E CA -0.416 56.002 56.400 0.031 0.000 0.834 877 E CB 2.143 31.889 29.700 0.077 0.000 1.309 877 E HN 0.599 nan 8.360 nan 0.000 0.405 878 T N -3.004 111.584 114.554 0.057 0.000 2.696 878 T HA 0.209 4.593 4.350 0.055 0.000 0.291 878 T C 0.622 175.362 174.700 0.067 0.000 1.095 878 T CA -0.655 61.479 62.100 0.056 0.000 1.026 878 T CB 0.872 69.766 68.868 0.043 0.000 1.390 878 T HN 0.399 nan 8.240 nan 0.000 0.513 879 E N 0.400 120.638 120.200 0.063 0.000 2.516 879 E HA -0.052 4.331 4.350 0.055 0.000 0.199 879 E C 0.174 176.817 176.600 0.072 0.000 1.069 879 E CA 0.056 56.495 56.400 0.064 0.000 0.876 879 E CB -0.280 29.454 29.700 0.058 0.000 0.843 879 E HN 0.725 nan 8.360 nan 0.000 0.530 880 D N 2.029 122.476 120.400 0.078 0.000 2.414 880 D HA -0.033 4.640 4.640 0.055 0.000 0.242 880 D C 0.243 176.612 176.300 0.116 0.000 1.129 880 D CA 0.849 54.908 54.000 0.099 0.000 0.885 880 D CB 1.081 41.938 40.800 0.096 0.000 1.198 880 D HN 0.124 nan 8.370 nan 0.000 0.437 881 T N 0.945 115.577 114.554 0.131 0.000 3.252 881 T HA 0.050 4.433 4.350 0.055 0.000 0.286 881 T C 1.424 176.198 174.700 0.124 0.000 1.013 881 T CA -0.619 61.547 62.100 0.109 0.000 0.914 881 T CB -0.578 68.329 68.868 0.065 0.000 1.131 881 T HN 0.371 nan 8.240 nan 0.000 0.529 882 F N 3.266 123.244 119.950 0.047 0.000 2.091 882 F HA -0.085 4.469 4.527 0.045 0.000 0.299 882 F C 1.886 177.714 175.800 0.045 0.000 1.103 882 F CA 2.048 60.077 58.000 0.049 0.000 1.228 882 F CB -0.222 38.806 39.000 0.047 0.000 0.984 882 F HN 0.385 nan 8.300 nan 0.000 0.477 883 I N -1.246 119.454 120.570 0.216 0.000 2.567 883 I HA -0.114 4.089 4.170 0.055 0.000 0.257 883 I C 2.223 178.323 176.117 -0.027 0.000 1.184 883 I CA 1.233 62.599 61.300 0.111 0.000 1.451 883 I CB -1.253 36.839 38.000 0.152 0.000 1.089 883 I HN 0.152 nan 8.210 nan 0.000 0.441 884 A N 2.064 124.853 122.820 -0.051 0.000 1.855 884 A HA -0.214 4.139 4.320 0.055 0.000 0.215 884 A C 1.818 179.313 177.584 -0.149 0.000 1.191 884 A CA 2.251 54.229 52.037 -0.099 0.000 0.613 884 A CB -0.941 18.006 19.000 -0.089 0.000 0.829 884 A HN 0.487 nan 8.150 nan 0.000 0.442 885 D N -0.687 119.606 120.400 -0.178 0.000 2.178 885 D HA -0.105 4.568 4.640 0.055 0.000 0.201 885 D C 1.762 177.944 176.300 -0.196 0.000 0.980 885 D CA 1.021 54.923 54.000 -0.162 0.000 0.842 885 D CB -0.147 40.548 40.800 -0.176 0.000 0.948 885 D HN 0.318 nan 8.370 nan 0.000 0.472 886 L N 0.262 121.290 121.223 -0.325 0.000 2.046 886 L HA -0.087 4.286 4.340 0.055 0.000 0.208 886 L C 2.096 178.945 176.870 -0.034 0.000 1.077 886 L CA 1.268 55.991 54.840 -0.195 0.000 0.747 886 L CB -0.501 41.496 42.059 -0.103 0.000 0.896 886 L HN 0.010 nan 8.230 nan 0.000 0.432 887 V N -1.441 118.456 119.914 -0.029 0.000 2.626 887 V HA -0.174 3.979 4.120 0.055 0.000 0.252 887 V C 2.250 178.358 176.094 0.023 0.000 1.067 887 V CA 1.606 63.917 62.300 0.019 0.000 1.081 887 V CB 0.133 31.962 31.823 0.011 0.000 0.686 887 V HN 0.334 nan 8.190 nan 0.000 0.468 888 V N 0.346 120.243 119.914 -0.028 0.000 2.446 888 V HA 0.027 4.180 4.120 0.055 0.000 0.244 888 V C 2.674 178.851 176.094 0.138 0.000 1.039 888 V CA 1.725 64.014 62.300 -0.019 0.000 1.045 888 V CB -0.984 30.692 31.823 -0.246 0.000 0.681 888 V HN 0.590 nan 8.190 nan 0.000 0.459 889 G N -0.231 108.647 108.800 0.131 0.000 2.432 889 G HA2 -0.178 3.815 3.960 0.055 0.000 0.219 889 G HA3 -0.178 3.815 3.960 0.055 0.000 0.219 889 G C 1.462 176.463 174.900 0.168 0.000 1.135 889 G CA 0.666 45.886 45.100 0.200 0.000 0.767 889 G HN 0.489 nan 8.290 nan 0.000 0.550 890 L N -0.857 120.450 121.223 0.141 0.000 2.567 890 L HA 0.243 4.616 4.340 0.055 0.000 0.225 890 L C 1.072 178.049 176.870 0.177 0.000 1.119 890 L CA -0.224 54.725 54.840 0.181 0.000 0.871 890 L CB 0.082 42.265 42.059 0.207 0.000 1.036 890 L HN 0.152 nan 8.230 nan 0.000 0.459 891 R N -0.357 120.221 120.500 0.130 0.000 3.405 891 R HA -0.214 4.159 4.340 0.055 0.000 0.258 891 R C 1.452 177.795 176.300 0.072 0.000 1.030 891 R CA 0.672 56.816 56.100 0.073 0.000 0.691 891 R CB -2.302 27.993 30.300 -0.008 0.000 1.093 891 R HN 0.503 nan 8.270 nan 0.000 0.448 892 T N -3.675 110.987 114.554 0.180 0.000 3.023 892 T HA 0.081 4.464 4.350 0.055 0.000 0.266 892 T C 1.691 176.497 174.700 0.176 0.000 1.093 892 T CA 1.143 63.408 62.100 0.275 0.000 1.129 892 T CB 0.319 69.375 68.868 0.314 0.000 0.899 892 T HN 0.858 nan 8.240 nan 0.000 0.491 893 G N 1.345 110.219 108.800 0.122 0.000 2.179 893 G HA2 -0.235 3.758 3.960 0.055 0.000 0.260 893 G HA3 -0.235 3.758 3.960 0.055 0.000 0.260 893 G C -0.117 174.891 174.900 0.180 0.000 0.977 893 G CA 0.385 45.549 45.100 0.105 0.000 0.641 893 G HN 1.089 nan 8.290 nan 0.000 0.533 894 Q N -1.049 118.871 119.800 0.201 0.000 2.320 894 Q HA 0.803 5.176 4.340 0.055 0.000 0.272 894 Q C -1.075 175.019 176.000 0.156 0.000 1.023 894 Q CA -1.142 54.806 55.803 0.242 0.000 0.855 894 Q CB 2.485 31.413 28.738 0.315 0.000 1.367 894 Q HN 0.725 nan 8.270 nan 0.000 0.406 895 I N 0.916 121.595 120.570 0.182 0.000 2.802 895 I HA 0.539 4.742 4.170 0.055 0.000 0.298 895 I C -1.943 174.233 176.117 0.098 0.000 1.176 895 I CA -0.804 60.556 61.300 0.100 0.000 1.025 895 I CB 2.495 40.539 38.000 0.074 0.000 1.243 895 I HN 0.764 nan 8.210 nan 0.000 0.424 896 K N 4.276 124.671 120.400 -0.008 0.000 2.507 896 K HA 0.392 4.745 4.320 0.055 0.000 0.253 896 K C -0.751 175.632 176.600 -0.361 0.000 0.969 896 K CA -0.259 55.979 56.287 -0.081 0.000 0.908 896 K CB 1.438 33.906 32.500 -0.053 0.000 1.127 896 K HN 0.642 nan 8.250 nan 0.000 0.437 897 T N 2.207 116.471 114.554 -0.484 0.000 3.516 897 T HA 0.374 4.757 4.350 0.055 0.000 0.300 897 T C -0.087 174.249 174.700 -0.606 0.000 0.995 897 T CA 0.412 62.020 62.100 -0.820 0.000 0.982 897 T CB -0.092 68.631 68.868 -0.243 0.000 1.199 897 T HN 0.966 nan 8.240 nan 0.000 0.481 898 G N 1.049 109.582 108.800 -0.444 0.000 2.592 898 G HA2 0.353 4.346 3.960 0.055 0.000 0.684 898 G HA3 0.353 4.346 3.960 0.055 0.000 0.684 898 G C -0.132 174.734 174.900 -0.056 0.000 1.291 898 G CA -0.418 44.676 45.100 -0.010 0.000 0.891 898 G HN 0.853 nan 8.290 nan 0.000 0.544 899 A N 0.279 123.060 122.820 -0.064 0.000 2.272 899 A HA 0.829 5.182 4.320 0.055 0.000 0.275 899 A C -1.154 176.249 177.584 -0.303 0.000 1.096 899 A CA -0.453 51.461 52.037 -0.206 0.000 0.822 899 A CB 0.567 19.420 19.000 -0.245 0.000 1.088 899 A HN 0.866 nan 8.150 nan 0.000 0.495 900 P HA 0.328 nan 4.420 nan 0.000 0.226 900 P C -0.592 176.451 177.300 -0.429 0.000 1.758 900 P CA 0.679 63.540 63.100 -0.398 0.000 0.896 900 P CB -0.263 31.208 31.700 -0.382 0.000 1.784 901 A N 0.762 123.374 122.820 -0.347 0.000 2.520 901 A HA 0.736 5.089 4.320 0.055 0.000 0.298 901 A C -0.647 176.906 177.584 -0.050 0.000 1.051 901 A CA -0.746 51.191 52.037 -0.167 0.000 0.690 901 A CB 1.345 20.256 19.000 -0.149 0.000 1.281 901 A HN 0.139 nan 8.150 nan 0.000 0.402 902 R N 0.904 121.410 120.500 0.010 0.000 1.124 902 R HA -0.103 4.270 4.340 0.055 0.000 0.425 902 R C 0.390 176.710 176.300 0.032 0.000 1.336 902 R CA 0.527 56.647 56.100 0.034 0.000 0.984 902 R CB -1.379 28.948 30.300 0.045 0.000 3.079 902 R HN 0.834 nan 8.270 nan 0.000 0.509 903 S N 1.689 117.413 115.700 0.040 0.000 2.547 903 S HA -0.131 4.372 4.470 0.055 0.000 0.235 903 S C 1.618 176.249 174.600 0.052 0.000 0.980 903 S CA 1.208 59.433 58.200 0.042 0.000 0.941 903 S CB -0.058 63.167 63.200 0.042 0.000 0.763 903 S HN 0.692 nan 8.310 nan 0.000 0.532 904 E N 1.295 121.532 120.200 0.061 0.000 2.427 904 E HA -0.069 4.314 4.350 0.055 0.000 0.196 904 E C 1.377 178.033 176.600 0.092 0.000 1.028 904 E CA 0.457 56.903 56.400 0.076 0.000 0.864 904 E CB 0.002 29.750 29.700 0.079 0.000 0.813 904 E HN 0.339 nan 8.360 nan 0.000 0.514 905 R N 0.279 120.824 120.500 0.075 0.000 2.087 905 R HA 0.192 4.565 4.340 0.055 0.000 0.213 905 R C 2.422 178.744 176.300 0.036 0.000 1.137 905 R CA 0.074 56.212 56.100 0.063 0.000 1.022 905 R CB -0.791 29.532 30.300 0.038 0.000 0.920 905 R HN 0.151 nan 8.270 nan 0.000 0.451 906 L N 1.567 122.805 121.223 0.025 0.000 2.187 906 L HA -0.035 4.338 4.340 0.055 0.000 0.213 906 L C 2.411 179.308 176.870 0.045 0.000 1.100 906 L CA 1.714 56.571 54.840 0.028 0.000 0.765 906 L CB -1.582 40.490 42.059 0.021 0.000 0.904 906 L HN 0.137 nan 8.230 nan 0.000 0.437 907 A N 0.025 122.874 122.820 0.048 0.000 1.883 907 A HA -0.252 4.101 4.320 0.055 0.000 0.217 907 A C 2.375 179.988 177.584 0.047 0.000 1.186 907 A CA 1.883 53.950 52.037 0.050 0.000 0.624 907 A CB -0.323 18.711 19.000 0.056 0.000 0.822 907 A HN 0.254 nan 8.150 nan 0.000 0.444 908 K N -0.087 120.342 120.400 0.049 0.000 2.025 908 K HA 0.078 4.431 4.320 0.055 0.000 0.207 908 K C 1.764 178.382 176.600 0.030 0.000 1.049 908 K CA 1.164 57.470 56.287 0.032 0.000 0.933 908 K CB -0.555 31.964 32.500 0.033 0.000 0.714 908 K HN 0.490 nan 8.250 nan 0.000 0.438 909 L N 0.985 122.256 121.223 0.080 0.000 2.131 909 L HA -0.187 4.186 4.340 0.055 0.000 0.210 909 L C 1.691 178.676 176.870 0.192 0.000 1.092 909 L CA 0.955 55.914 54.840 0.198 0.000 0.759 909 L CB -0.465 41.703 42.059 0.183 0.000 0.903 909 L HN 0.225 nan 8.230 nan 0.000 0.435 910 N N -0.300 118.462 118.700 0.103 0.000 2.216 910 N HA -0.191 4.582 4.740 0.055 0.000 0.183 910 N C 1.885 177.421 175.510 0.044 0.000 1.017 910 N CA 0.880 53.980 53.050 0.084 0.000 0.861 910 N CB -0.187 38.334 38.487 0.056 0.000 0.986 910 N HN 0.262 nan 8.380 nan 0.000 0.428 911 Q N 1.050 120.856 119.800 0.011 0.000 2.124 911 Q HA 0.039 4.412 4.340 0.055 0.000 0.202 911 Q C 1.927 177.862 176.000 -0.108 0.000 0.977 911 Q CA 1.142 56.928 55.803 -0.029 0.000 0.850 911 Q CB -0.361 28.362 28.738 -0.024 0.000 0.901 911 Q HN 0.372 nan 8.270 nan 0.000 0.429 912 L N -0.481 120.624 121.223 -0.197 0.000 2.131 912 L HA -0.160 4.213 4.340 0.055 0.000 0.210 912 L C 2.260 178.921 176.870 -0.348 0.000 1.092 912 L CA 0.777 55.325 54.840 -0.486 0.000 0.759 912 L CB -0.414 40.983 42.059 -1.103 0.000 0.903 912 L HN 0.276 nan 8.230 nan 0.000 0.435 913 L N -0.659 120.546 121.223 -0.029 0.000 2.046 913 L HA -0.194 4.179 4.340 0.055 0.000 0.208 913 L C 2.848 179.725 176.870 0.012 0.000 1.077 913 L CA 1.299 56.207 54.840 0.113 0.000 0.747 913 L CB -0.454 41.703 42.059 0.163 0.000 0.896 913 L HN 0.208 nan 8.230 nan 0.000 0.432 914 R N -0.022 120.469 120.500 -0.014 0.000 2.075 914 R HA -0.105 4.268 4.340 0.055 0.000 0.232 914 R C 2.262 178.533 176.300 -0.049 0.000 1.126 914 R CA 1.258 57.349 56.100 -0.014 0.000 0.963 914 R CB -0.394 29.906 30.300 0.001 0.000 0.858 914 R HN 0.342 nan 8.270 nan 0.000 0.435 915 I N 0.748 121.242 120.570 -0.127 0.000 2.252 915 I HA -0.253 3.950 4.170 0.055 0.000 0.245 915 I C 2.650 178.627 176.117 -0.234 0.000 1.102 915 I CA 1.306 62.458 61.300 -0.246 0.000 1.385 915 I CB -0.306 37.409 38.000 -0.475 0.000 1.064 915 I HN 0.268 nan 8.210 nan 0.000 0.414 916 E N 1.229 121.321 120.200 -0.179 0.000 2.051 916 E HA -0.311 4.072 4.350 0.055 0.000 0.192 916 E C 2.142 178.720 176.600 -0.035 0.000 0.991 916 E CA 1.621 57.967 56.400 -0.090 0.000 0.799 916 E CB -0.075 29.621 29.700 -0.006 0.000 0.748 916 E HN 0.449 nan 8.360 nan 0.000 0.449 917 E N 0.552 120.743 120.200 -0.016 0.000 2.058 917 E HA -0.303 4.080 4.350 0.055 0.000 0.194 917 E C 2.092 178.696 176.600 0.006 0.000 0.997 917 E CA 1.652 58.055 56.400 0.004 0.000 0.801 917 E CB -0.148 29.559 29.700 0.011 0.000 0.746 917 E HN 0.367 nan 8.360 nan 0.000 0.450 918 E N 0.246 120.446 120.200 -0.000 0.000 2.110 918 E HA -0.179 4.204 4.350 0.055 0.000 0.193 918 E C 2.319 178.939 176.600 0.033 0.000 0.988 918 E CA 0.835 57.251 56.400 0.026 0.000 0.804 918 E CB -0.081 29.651 29.700 0.053 0.000 0.745 918 E HN 0.358 nan 8.360 nan 0.000 0.458 919 L N 0.107 121.329 121.223 -0.002 0.000 2.201 919 L HA -0.031 4.342 4.340 0.055 0.000 0.212 919 L C 1.796 178.697 176.870 0.050 0.000 1.105 919 L CA 0.649 55.503 54.840 0.024 0.000 0.775 919 L CB -0.833 41.207 42.059 -0.031 0.000 0.913 919 L HN 0.478 nan 8.230 nan 0.000 0.440 920 G N 1.453 110.273 108.800 0.034 0.000 2.629 920 G HA2 -0.464 3.529 3.960 0.055 0.000 0.313 920 G HA3 -0.464 3.529 3.960 0.055 0.000 0.313 920 G C 0.439 175.368 174.900 0.048 0.000 1.217 920 G CA 0.618 45.741 45.100 0.039 0.000 0.994 920 G HN 0.517 nan 8.290 nan 0.000 0.549 921 D N 0.887 121.317 120.400 0.051 0.000 2.349 921 D HA 0.006 4.679 4.640 0.055 0.000 0.224 921 D C 1.320 177.660 176.300 0.065 0.000 1.029 921 D CA 0.890 54.922 54.000 0.052 0.000 0.879 921 D CB -0.643 40.182 40.800 0.042 0.000 0.906 921 D HN 0.596 nan 8.370 nan 0.000 0.528 922 N N -0.016 118.735 118.700 0.085 0.000 2.410 922 N HA 0.279 5.052 4.740 0.055 0.000 0.231 922 N C -0.706 174.895 175.510 0.151 0.000 1.172 922 N CA -0.250 52.871 53.050 0.118 0.000 0.849 922 N CB 0.009 38.593 38.487 0.161 0.000 1.116 922 N HN 0.217 nan 8.380 nan 0.000 0.485 923 A N -0.068 122.819 122.820 0.111 0.000 2.612 923 A HA 0.542 4.895 4.320 0.055 0.000 0.293 923 A C -1.062 176.585 177.584 0.104 0.000 1.075 923 A CA -0.632 51.477 52.037 0.120 0.000 0.680 923 A CB 1.350 20.415 19.000 0.109 0.000 1.279 923 A HN 0.077 nan 8.150 nan 0.000 0.411 924 V N -1.570 118.412 119.914 0.113 0.000 2.962 924 V HA 0.883 5.036 4.120 0.055 0.000 0.313 924 V C -0.799 175.411 176.094 0.193 0.000 1.099 924 V CA -0.877 61.502 62.300 0.132 0.000 0.971 924 V CB 1.675 33.549 31.823 0.084 0.000 1.028 924 V HN 1.334 nan 8.190 nan 0.000 0.430 925 F N 3.308 123.298 119.950 0.066 0.000 2.411 925 F HA 0.768 5.327 4.527 0.053 0.000 0.350 925 F C 1.273 177.130 175.800 0.094 0.000 1.114 925 F CA -0.128 57.925 58.000 0.087 0.000 1.135 925 F CB 1.603 40.654 39.000 0.085 0.000 1.120 925 F HN 0.910 nan 8.300 nan 0.000 0.495 926 A N 5.163 127.651 122.820 -0.553 0.000 1.917 926 A HA 0.119 4.472 4.320 0.055 0.000 0.219 926 A C 2.048 179.386 177.584 -0.409 0.000 1.182 926 A CA 1.748 53.554 52.037 -0.384 0.000 0.633 926 A CB -1.624 17.233 19.000 -0.238 0.000 0.819 926 A HN 1.702 nan 8.150 nan 0.000 0.448 927 G N -0.801 107.433 108.800 -0.943 0.000 2.634 927 G HA2 -0.426 3.567 3.960 0.055 0.000 0.309 927 G HA3 -0.426 3.567 3.960 0.055 0.000 0.309 927 G C 0.667 175.590 174.900 0.037 0.000 1.265 927 G CA 0.843 45.777 45.100 -0.276 0.000 0.998 927 G HN 0.560 nan 8.290 nan 0.000 0.551 928 E N 1.300 121.566 120.200 0.111 0.000 2.265 928 E HA -0.053 4.330 4.350 0.055 0.000 0.196 928 E C 1.508 178.176 176.600 0.113 0.000 0.996 928 E CA 0.904 57.405 56.400 0.168 0.000 0.832 928 E CB -0.110 29.653 29.700 0.105 0.000 0.756 928 E HN 0.419 nan 8.360 nan 0.000 0.491 929 N N 0.940 119.667 118.700 0.046 0.000 2.322 929 N HA 0.000 4.773 4.740 0.055 0.000 0.216 929 N C 1.006 176.482 175.510 -0.056 0.000 1.144 929 N CA 0.021 53.053 53.050 -0.031 0.000 0.830 929 N CB -0.026 38.462 38.487 0.002 0.000 1.034 929 N HN 0.267 nan 8.380 nan 0.000 0.484 930 F N 1.016 120.973 119.950 0.013 0.000 2.120 930 F HA -0.241 4.321 4.527 0.057 0.000 0.300 930 F C 2.361 178.211 175.800 0.084 0.000 1.095 930 F CA 1.337 59.361 58.000 0.040 0.000 1.249 930 F CB -0.873 38.194 39.000 0.111 0.000 0.995 930 F HN 0.101 nan 8.300 nan 0.000 0.480 931 H N -0.294 118.256 119.070 -0.867 0.000 2.319 931 H HA -0.172 4.417 4.556 0.055 0.000 0.297 931 H C 1.008 176.150 175.328 -0.310 0.000 1.097 931 H CA 2.417 58.113 56.048 -0.587 0.000 1.285 931 H CB -0.488 28.774 29.762 -0.833 0.000 1.368 931 H HN 0.379 nan 8.280 nan 0.000 0.495 932 H N -0.625 118.364 119.070 -0.136 0.000 2.524 932 H HA 0.240 4.829 4.556 0.055 0.000 0.297 932 H C 1.825 177.091 175.328 -0.103 0.000 1.115 932 H CA 0.433 56.407 56.048 -0.123 0.000 1.027 932 H CB -0.065 29.658 29.762 -0.066 0.000 1.591 932 H HN 0.576 nan 8.280 nan 0.000 0.543 933 G N 1.280 110.098 108.800 0.030 0.000 2.507 933 G HA2 -0.317 3.676 3.960 0.055 0.000 0.221 933 G HA3 -0.317 3.676 3.960 0.055 0.000 0.221 933 G C 1.501 176.357 174.900 -0.073 0.000 1.119 933 G CA 1.105 46.208 45.100 0.005 0.000 0.751 933 G HN 0.489 nan 8.290 nan 0.000 0.574 934 D N 0.699 120.984 120.400 -0.192 0.000 2.264 934 D HA -0.077 4.596 4.640 0.055 0.000 0.208 934 D C 1.874 178.010 176.300 -0.273 0.000 0.966 934 D CA 0.759 54.534 54.000 -0.375 0.000 0.864 934 D CB -0.360 39.829 40.800 -1.018 0.000 0.933 934 D HN 0.317 nan 8.370 nan 0.000 0.499 935 K N -0.058 120.230 120.400 -0.186 0.000 2.487 935 K HA 0.175 4.528 4.320 0.055 0.000 0.192 935 K C 0.977 177.517 176.600 -0.100 0.000 1.027 935 K CA -0.133 56.065 56.287 -0.148 0.000 1.054 935 K CB 0.452 32.863 32.500 -0.149 0.000 0.824 935 K HN 0.208 nan 8.250 nan 0.000 0.510 936 L N 0.000 121.174 121.223 -0.082 0.000 2.949 936 L HA 0.000 4.373 4.340 0.055 0.000 0.249 936 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 936 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 936 L HN 0.000 nan 8.230 nan 0.000 0.502