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 3hr4_1_G DATA FIRST_RESID 512 DATA SEQUENCE EIPLKVLVKA VLFACMLMRK TMASRVRVTI LFATETGKSE ALAWDLGALF DATA SEQUENCE SCAFNPKVVC MDKYRLSCLE EERLLLVVTS TFGNGDCPGN GEKLKKSLFM DATA SEQUENCE LKELNNKFRY AVFGLGSSMY PRFCAFAHDI DQKLSHLGAS QLTPMGEGDE DATA SEQUENCE LSGQEDAFRS WAVQTFKAAC ETFDVRGKQH IQIPKLY 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 512 E HA 0.000 nan 4.350 nan 0.000 0.291 512 E C 0.000 176.598 176.600 -0.003 0.000 1.382 512 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 512 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 513 I N -0.253 120.315 120.570 -0.002 0.000 2.359 513 I HA 0.680 4.850 4.170 0.000 0.000 0.284 513 I C -2.424 173.693 176.117 -0.001 0.000 1.018 513 I CA -2.359 58.939 61.300 -0.002 0.000 1.173 513 I CB -0.299 37.700 38.000 -0.002 0.000 1.326 513 I HN 0.391 nan 8.210 nan 0.000 0.462 514 P HA 0.058 nan 4.420 nan 0.000 0.273 514 P C 1.174 178.475 177.300 0.002 0.000 1.237 514 P CA -0.234 62.867 63.100 0.000 0.000 0.813 514 P CB 1.124 32.824 31.700 -0.001 0.000 0.930 515 L N 0.112 121.337 121.223 0.003 0.000 2.095 515 L HA -0.164 4.176 4.340 0.000 0.000 0.204 515 L C 1.889 178.764 176.870 0.007 0.000 1.080 515 L CA 1.513 56.356 54.840 0.005 0.000 0.759 515 L CB -0.265 41.797 42.059 0.005 0.000 0.914 515 L HN 0.313 nan 8.230 nan 0.000 0.439 516 K N -0.553 119.851 120.400 0.006 0.000 2.103 516 K HA -0.136 4.184 4.320 0.000 0.000 0.207 516 K C 1.669 178.273 176.600 0.007 0.000 1.048 516 K CA 1.267 57.559 56.287 0.007 0.000 0.930 516 K CB -1.121 31.382 32.500 0.005 0.000 0.716 516 K HN 0.099 nan 8.250 nan 0.000 0.444 517 V N 1.080 120.996 119.914 0.003 0.000 2.490 517 V HA -0.171 3.949 4.120 0.000 0.000 0.250 517 V C 2.020 178.116 176.094 0.005 0.000 1.061 517 V CA 1.391 63.691 62.300 -0.001 0.000 1.064 517 V CB -0.479 31.341 31.823 -0.005 0.000 0.670 517 V HN 0.239 nan 8.190 nan 0.000 0.461 518 L N 0.028 121.256 121.223 0.009 0.000 2.022 518 L HA 0.030 4.370 4.340 0.000 0.000 0.204 518 L C 2.425 179.310 176.870 0.024 0.000 1.076 518 L CA 1.859 56.709 54.840 0.015 0.000 0.749 518 L CB -0.816 41.250 42.059 0.013 0.000 0.903 518 L HN 0.071 nan 8.230 nan 0.000 0.439 519 V N 0.034 119.961 119.914 0.022 0.000 2.370 519 V HA -0.372 3.748 4.120 0.000 0.000 0.252 519 V C 2.648 178.765 176.094 0.038 0.000 1.068 519 V CA 2.390 64.707 62.300 0.027 0.000 1.061 519 V CB -0.444 31.392 31.823 0.021 0.000 0.656 519 V HN 0.617 nan 8.190 nan 0.000 0.455 520 K N -0.298 120.122 120.400 0.034 0.000 2.057 520 K HA -0.080 4.240 4.320 0.000 0.000 0.207 520 K C 2.318 178.961 176.600 0.071 0.000 1.049 520 K CA 1.408 57.721 56.287 0.043 0.000 0.931 520 K CB -0.462 32.051 32.500 0.022 0.000 0.714 520 K HN 0.607 nan 8.250 nan 0.000 0.440 521 A N 0.989 123.844 122.820 0.057 0.000 1.858 521 A HA -0.157 4.163 4.320 0.000 0.000 0.216 521 A C 2.280 179.950 177.584 0.144 0.000 1.190 521 A CA 1.729 53.819 52.037 0.087 0.000 0.617 521 A CB -0.933 18.097 19.000 0.050 0.000 0.827 521 A HN 0.189 nan 8.150 nan 0.000 0.443 522 V N -0.095 119.874 119.914 0.092 0.000 2.490 522 V HA -0.206 3.914 4.120 0.000 0.000 0.250 522 V C 2.248 178.391 176.094 0.081 0.000 1.061 522 V CA 2.100 64.446 62.300 0.078 0.000 1.064 522 V CB -0.410 31.441 31.823 0.046 0.000 0.670 522 V HN 0.593 nan 8.190 nan 0.000 0.461 523 L N -0.870 120.407 121.223 0.091 0.000 1.989 523 L HA -0.199 4.141 4.340 0.000 0.000 0.211 523 L C 2.343 179.278 176.870 0.108 0.000 1.071 523 L CA 2.732 57.622 54.840 0.083 0.000 0.749 523 L CB -0.565 41.543 42.059 0.083 0.000 0.890 523 L HN 0.497 nan 8.230 nan 0.000 0.431 524 F N 0.666 120.618 119.950 0.004 0.000 2.126 524 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 524 F C 2.260 178.062 175.800 0.004 0.000 1.096 524 F CA 1.534 59.536 58.000 0.004 0.000 1.255 524 F CB -0.445 38.556 39.000 0.003 0.000 0.997 524 F HN 0.110 nan 8.300 nan 0.000 0.479 525 A N -1.032 121.779 122.820 -0.015 0.000 2.067 525 A HA -0.132 4.188 4.320 0.000 0.000 0.219 525 A C 2.216 179.720 177.584 -0.134 0.000 1.158 525 A CA 1.499 53.460 52.037 -0.126 0.000 0.661 525 A CB -1.576 17.435 19.000 0.018 0.000 0.801 525 A HN 0.568 nan 8.150 nan 0.000 0.452 526 C N -0.789 118.464 119.300 -0.079 0.000 2.492 526 C HA 0.008 4.468 4.460 0.000 0.000 0.279 526 C C 2.854 177.792 174.990 -0.087 0.000 1.335 526 C CA 0.744 59.727 59.018 -0.060 0.000 1.734 526 C CB -0.864 26.865 27.740 -0.019 0.000 2.027 526 C HN 0.600 nan 8.230 nan 0.000 0.496 527 M N 1.247 120.780 119.600 -0.112 0.000 2.115 527 M HA -0.183 4.297 4.480 0.000 0.000 0.258 527 M C 2.174 178.386 176.300 -0.147 0.000 1.071 527 M CA 1.976 57.209 55.300 -0.111 0.000 1.100 527 M CB -1.553 30.975 32.600 -0.120 0.000 1.292 527 M HN 0.346 nan 8.290 nan 0.000 0.415 528 L N -0.578 120.491 121.223 -0.258 0.000 2.043 528 L HA -0.251 4.089 4.340 0.000 0.000 0.212 528 L C 2.780 179.566 176.870 -0.139 0.000 1.075 528 L CA 1.328 56.028 54.840 -0.233 0.000 0.752 528 L CB -0.758 41.089 42.059 -0.354 0.000 0.891 528 L HN 0.318 nan 8.230 nan 0.000 0.432 529 M N -0.040 119.487 119.600 -0.122 0.000 2.156 529 M HA -0.152 4.328 4.480 0.000 0.000 0.264 529 M C 2.350 178.620 176.300 -0.050 0.000 1.067 529 M CA 1.626 56.882 55.300 -0.072 0.000 1.131 529 M CB -0.409 32.159 32.600 -0.055 0.000 1.368 529 M HN 0.010 nan 8.290 nan 0.000 0.416 530 R N -0.027 120.444 120.500 -0.048 0.000 2.083 530 R HA -0.175 4.165 4.340 0.000 0.000 0.237 530 R C 2.298 178.582 176.300 -0.028 0.000 1.137 530 R CA 1.573 57.656 56.100 -0.028 0.000 0.951 530 R CB -0.313 29.974 30.300 -0.023 0.000 0.851 530 R HN 0.188 nan 8.270 nan 0.000 0.434 531 K N 0.299 120.675 120.400 -0.041 0.000 1.971 531 K HA -0.138 4.182 4.320 0.000 0.000 0.221 531 K C 1.770 178.351 176.600 -0.031 0.000 1.050 531 K CA 2.363 58.629 56.287 -0.035 0.000 0.967 531 K CB -0.863 31.608 32.500 -0.047 0.000 0.733 531 K HN 0.460 nan 8.250 nan 0.000 0.445 532 T N -0.616 113.913 114.554 -0.041 0.000 3.320 532 T HA -0.101 4.249 4.350 0.000 0.000 0.262 532 T C 1.477 176.156 174.700 -0.034 0.000 1.187 532 T CA 0.890 62.967 62.100 -0.039 0.000 1.038 532 T CB -0.020 68.820 68.868 -0.046 0.000 0.939 532 T HN 0.183 nan 8.240 nan 0.000 0.550 533 M N 1.072 120.657 119.600 -0.024 0.000 2.906 533 M HA 0.590 5.070 4.480 0.000 0.000 0.252 533 M C 2.362 178.662 176.300 -0.001 0.000 1.359 533 M CA 0.980 56.273 55.300 -0.011 0.000 1.239 533 M CB -0.630 31.967 32.600 -0.005 0.000 1.229 533 M HN 0.166 nan 8.290 nan 0.000 0.547 534 A N -0.202 122.618 122.820 -0.000 0.000 2.076 534 A HA -0.108 4.212 4.320 0.000 0.000 0.220 534 A C 2.043 179.632 177.584 0.009 0.000 1.160 534 A CA 1.994 54.036 52.037 0.008 0.000 0.653 534 A CB -1.215 17.788 19.000 0.006 0.000 0.801 534 A HN 0.695 nan 8.150 nan 0.000 0.455 535 S N -1.750 113.950 115.700 -0.000 0.000 2.557 535 S HA 0.282 4.752 4.470 0.000 0.000 0.223 535 S C 0.672 175.268 174.600 -0.007 0.000 0.969 535 S CA -0.499 57.701 58.200 -0.000 0.000 0.927 535 S CB -0.055 63.140 63.200 -0.008 0.000 0.806 535 S HN 0.496 nan 8.310 nan 0.000 0.489 536 R N 1.205 121.699 120.500 -0.010 0.000 2.531 536 R HA 0.403 4.743 4.340 0.000 0.000 0.273 536 R C -0.328 175.978 176.300 0.011 0.000 1.070 536 R CA -0.273 55.808 56.100 -0.031 0.000 1.112 536 R CB 1.133 31.416 30.300 -0.029 0.000 1.049 536 R HN 0.254 nan 8.270 nan 0.000 0.508 537 V N 5.495 125.408 119.914 -0.002 0.000 2.439 537 V HA 0.159 4.279 4.120 0.000 0.000 0.271 537 V C 0.072 176.294 176.094 0.212 0.000 1.040 537 V CA -0.401 61.963 62.300 0.106 0.000 1.002 537 V CB 0.512 32.395 31.823 0.100 0.000 1.000 537 V HN 0.638 nan 8.190 nan 0.000 0.477 538 R N 4.401 124.981 120.500 0.133 0.000 2.698 538 R HA 0.374 4.714 4.340 0.000 0.000 0.266 538 R C -0.634 175.703 176.300 0.061 0.000 1.026 538 R CA 0.094 56.255 56.100 0.103 0.000 1.102 538 R CB 1.043 31.384 30.300 0.068 0.000 0.978 538 R HN 0.675 nan 8.270 nan 0.000 0.436 539 V N 1.558 121.486 119.914 0.024 0.000 2.851 539 V HA 0.293 4.413 4.120 0.000 0.000 0.307 539 V C -0.495 175.535 176.094 -0.107 0.000 1.129 539 V CA -0.781 61.471 62.300 -0.080 0.000 0.932 539 V CB 2.673 34.432 31.823 -0.107 0.000 1.024 539 V HN 0.773 nan 8.190 nan 0.000 0.426 540 T N 5.312 119.762 114.554 -0.174 0.000 2.809 540 T HA 0.659 5.009 4.350 0.000 0.000 0.284 540 T C -0.453 174.087 174.700 -0.267 0.000 0.992 540 T CA -0.138 61.843 62.100 -0.198 0.000 0.957 540 T CB 0.986 69.731 68.868 -0.206 0.000 0.942 540 T HN 0.414 nan 8.240 nan 0.000 0.439 541 I N 4.618 125.037 120.570 -0.252 0.000 2.330 541 I HA 0.353 4.523 4.170 0.000 0.000 0.286 541 I C -0.329 175.661 176.117 -0.211 0.000 1.025 541 I CA -0.719 60.437 61.300 -0.241 0.000 1.197 541 I CB 0.859 38.710 38.000 -0.248 0.000 1.358 541 I HN 0.364 nan 8.210 nan 0.000 0.467 542 L N 6.944 128.034 121.223 -0.221 0.000 2.307 542 L HA 0.633 4.973 4.340 0.000 0.000 0.282 542 L C -0.461 176.364 176.870 -0.075 0.000 1.051 542 L CA -0.699 54.004 54.840 -0.229 0.000 0.804 542 L CB 0.824 42.675 42.059 -0.346 0.000 1.197 542 L HN 0.471 nan 8.230 nan 0.000 0.431 543 F N 0.818 120.673 119.950 -0.159 0.000 2.629 543 F HA 0.962 5.489 4.527 0.000 0.000 0.316 543 F C -0.928 174.853 175.800 -0.032 0.000 1.081 543 F CA -1.121 56.822 58.000 -0.096 0.000 0.954 543 F CB 1.920 40.847 39.000 -0.121 0.000 1.337 543 F HN 0.502 nan 8.300 nan 0.000 0.474 544 A N 1.529 124.375 122.820 0.044 0.000 2.465 544 A HA 0.692 5.012 4.320 0.000 0.000 0.292 544 A C -1.117 176.558 177.584 0.151 0.000 1.041 544 A CA -0.229 51.803 52.037 -0.008 0.000 0.718 544 A CB 1.354 20.397 19.000 0.071 0.000 1.266 544 A HN 1.250 nan 8.150 nan 0.000 0.403 545 T N 0.076 114.706 114.554 0.128 0.000 2.894 545 T HA 0.518 4.868 4.350 0.000 0.000 0.309 545 T C -0.167 174.502 174.700 -0.051 0.000 1.208 545 T CA -0.298 61.849 62.100 0.077 0.000 1.016 545 T CB 1.569 70.526 68.868 0.149 0.000 1.192 545 T HN 0.476 nan 8.240 nan 0.000 0.491 546 E N 0.908 121.025 120.200 -0.140 0.000 2.094 546 E HA 0.060 4.410 4.350 0.000 0.000 0.193 546 E C 2.136 178.644 176.600 -0.153 0.000 0.950 546 E CA 1.819 58.044 56.400 -0.293 0.000 0.842 546 E CB -0.412 28.932 29.700 -0.594 0.000 0.816 546 E HN 0.863 nan 8.360 nan 0.000 0.465 547 T N -3.033 111.471 114.554 -0.083 0.000 2.901 547 T HA 0.218 4.568 4.350 0.000 0.000 0.252 547 T C 1.461 176.155 174.700 -0.009 0.000 1.035 547 T CA 1.241 63.322 62.100 -0.032 0.000 1.142 547 T CB 0.429 69.296 68.868 -0.002 0.000 0.869 547 T HN 0.253 nan 8.240 nan 0.000 0.442 548 G N 0.273 109.076 108.800 0.005 0.000 2.834 548 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 548 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 548 G C 0.722 175.622 174.900 0.001 0.000 0.974 548 G CA 0.181 45.289 45.100 0.013 0.000 0.826 548 G HN 0.364 nan 8.290 nan 0.000 0.584 549 K N 1.052 121.455 120.400 0.005 0.000 2.097 549 K HA 0.162 4.482 4.320 0.000 0.000 0.205 549 K C 2.482 179.062 176.600 -0.033 0.000 1.050 549 K CA 1.610 57.889 56.287 -0.013 0.000 0.938 549 K CB -0.137 32.369 32.500 0.009 0.000 0.718 549 K HN 0.246 nan 8.250 nan 0.000 0.442 550 S N 0.422 116.130 115.700 0.014 0.000 2.453 550 S HA -0.087 4.383 4.470 0.000 0.000 0.231 550 S C 1.715 176.302 174.600 -0.021 0.000 1.005 550 S CA 0.853 59.072 58.200 0.032 0.000 0.949 550 S CB -0.054 63.219 63.200 0.122 0.000 0.774 550 S HN 0.316 nan 8.310 nan 0.000 0.510 551 E N 2.374 122.541 120.200 -0.055 0.000 2.006 551 E HA -0.008 4.342 4.350 0.000 0.000 0.192 551 E C 2.103 178.655 176.600 -0.080 0.000 0.993 551 E CA 1.296 57.548 56.400 -0.247 0.000 0.808 551 E CB -0.496 29.142 29.700 -0.103 0.000 0.764 551 E HN 0.345 nan 8.360 nan 0.000 0.449 552 A N 0.428 123.219 122.820 -0.049 0.000 1.978 552 A HA -0.139 4.181 4.320 0.000 0.000 0.220 552 A C 2.288 179.822 177.584 -0.083 0.000 1.170 552 A CA 1.413 53.428 52.037 -0.037 0.000 0.636 552 A CB -0.662 18.295 19.000 -0.070 0.000 0.810 552 A HN 0.358 nan 8.150 nan 0.000 0.448 553 L N -1.309 119.784 121.223 -0.216 0.000 2.095 553 L HA -0.069 4.271 4.340 0.000 0.000 0.204 553 L C 3.080 179.804 176.870 -0.244 0.000 1.080 553 L CA 0.816 55.342 54.840 -0.524 0.000 0.759 553 L CB -0.494 41.030 42.059 -0.892 0.000 0.914 553 L HN 0.418 nan 8.230 nan 0.000 0.439 554 A N -0.567 122.183 122.820 -0.117 0.000 1.933 554 A HA -0.248 4.072 4.320 0.000 0.000 0.218 554 A C 2.105 179.628 177.584 -0.101 0.000 1.175 554 A CA 1.232 53.232 52.037 -0.062 0.000 0.628 554 A CB -0.817 18.078 19.000 -0.176 0.000 0.814 554 A HN 0.548 nan 8.150 nan 0.000 0.444 555 W N 0.598 121.835 121.300 -0.104 0.000 2.402 555 W HA -0.101 4.559 4.660 0.000 0.000 0.286 555 W C 1.326 177.866 176.519 0.036 0.000 1.221 555 W CA 1.756 59.064 57.345 -0.062 0.000 1.257 555 W CB -0.571 28.814 29.460 -0.124 0.000 1.120 555 W HN 0.463 nan 8.180 nan 0.000 0.551 556 D N 0.046 120.604 120.400 0.264 0.000 2.117 556 D HA -0.183 4.457 4.640 0.000 0.000 0.197 556 D C 2.070 178.646 176.300 0.461 0.000 0.987 556 D CA 1.036 55.222 54.000 0.309 0.000 0.829 556 D CB -0.698 40.257 40.800 0.258 0.000 0.961 556 D HN -0.030 nan 8.370 nan 0.000 0.460 557 L N 0.317 121.827 121.223 0.479 0.000 2.131 557 L HA 0.014 4.354 4.340 0.000 0.000 0.210 557 L C 2.026 178.997 176.870 0.168 0.000 1.092 557 L CA 1.802 56.852 54.840 0.350 0.000 0.759 557 L CB -0.767 41.485 42.059 0.322 0.000 0.903 557 L HN 0.083 nan 8.230 nan 0.000 0.435 558 G N -1.347 107.515 108.800 0.103 0.000 2.394 558 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 558 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 558 G C 1.609 176.605 174.900 0.160 0.000 1.165 558 G CA 0.573 45.716 45.100 0.072 0.000 0.784 558 G HN 0.591 nan 8.290 nan 0.000 0.535 559 A N 0.531 123.466 122.820 0.192 0.000 1.908 559 A HA 0.049 4.369 4.320 0.000 0.000 0.218 559 A C 2.342 179.990 177.584 0.106 0.000 1.181 559 A CA 1.370 53.507 52.037 0.167 0.000 0.627 559 A CB -0.438 18.672 19.000 0.184 0.000 0.818 559 A HN 0.369 nan 8.150 nan 0.000 0.445 560 L N -2.173 119.110 121.223 0.100 0.000 2.056 560 L HA -0.080 4.260 4.340 0.000 0.000 0.207 560 L C 2.131 178.776 176.870 -0.374 0.000 1.078 560 L CA 1.482 56.200 54.840 -0.203 0.000 0.749 560 L CB -0.265 41.549 42.059 -0.408 0.000 0.901 560 L HN 0.399 nan 8.230 nan 0.000 0.433 561 F N -0.285 119.517 119.950 -0.245 0.000 2.699 561 F HA -0.064 4.463 4.527 0.000 0.000 0.298 561 F C 2.481 178.361 175.800 0.133 0.000 1.154 561 F CA 0.643 58.628 58.000 -0.026 0.000 1.457 561 F CB -0.195 38.787 39.000 -0.030 0.000 1.106 561 F HN 0.026 nan 8.300 nan 0.000 0.585 562 S N -1.773 114.027 115.700 0.168 0.000 2.489 562 S HA -0.127 4.343 4.470 0.000 0.000 0.228 562 S C 1.868 176.518 174.600 0.084 0.000 0.995 562 S CA 0.635 58.919 58.200 0.139 0.000 0.934 562 S CB -0.603 62.658 63.200 0.102 0.000 0.771 562 S HN 0.425 nan 8.310 nan 0.000 0.522 563 C N 1.395 120.711 119.300 0.027 0.000 2.503 563 C HA 0.433 4.893 4.460 0.000 0.000 0.285 563 C C 1.886 176.906 174.990 0.050 0.000 1.473 563 C CA 0.392 59.417 59.018 0.012 0.000 1.708 563 C CB -1.828 25.867 27.740 -0.075 0.000 1.638 563 C HN 0.660 nan 8.230 nan 0.000 0.585 564 A N -2.575 120.270 122.820 0.042 0.000 2.408 564 A HA 0.410 4.730 4.320 0.000 0.000 0.195 564 A C -0.116 177.153 177.584 -0.525 0.000 2.215 564 A CA -0.137 51.762 52.037 -0.229 0.000 1.224 564 A CB -0.188 18.615 19.000 -0.329 0.000 0.924 564 A HN 0.303 nan 8.150 nan 0.000 0.450 565 F N -0.466 119.492 119.950 0.013 0.000 2.691 565 F HA 0.635 5.162 4.527 0.000 0.000 0.334 565 F C 0.220 176.049 175.800 0.048 0.000 1.107 565 F CA -1.144 56.869 58.000 0.021 0.000 0.991 565 F CB 0.895 39.939 39.000 0.073 0.000 1.400 565 F HN -0.021 nan 8.300 nan 0.000 0.503 566 N N 2.424 121.281 118.700 0.262 0.000 2.976 566 N HA 0.326 5.066 4.740 0.000 0.000 0.255 566 N C -2.957 172.633 175.510 0.133 0.000 1.312 566 N CA -2.371 50.771 53.050 0.153 0.000 0.897 566 N CB 0.366 38.911 38.487 0.097 0.000 1.184 566 N HN 0.128 nan 8.380 nan 0.000 0.497 567 P HA 0.195 nan 4.420 nan 0.000 0.272 567 P C -0.768 176.548 177.300 0.027 0.000 1.240 567 P CA -0.232 62.904 63.100 0.059 0.000 0.791 567 P CB 1.052 32.793 31.700 0.067 0.000 0.978 568 K N 0.703 121.084 120.400 -0.031 0.000 2.601 568 K HA 0.315 4.635 4.320 0.000 0.000 0.249 568 K C -1.324 175.203 176.600 -0.121 0.000 0.966 568 K CA -0.622 55.647 56.287 -0.029 0.000 0.827 568 K CB 0.946 33.443 32.500 -0.004 0.000 1.178 568 K HN 0.044 nan 8.250 nan 0.000 0.437 569 V N 5.189 124.989 119.914 -0.190 0.000 2.056 569 V HA 0.177 4.297 4.120 0.000 0.000 0.267 569 V C -0.026 175.917 176.094 -0.252 0.000 1.535 569 V CA -0.728 61.320 62.300 -0.421 0.000 1.475 569 V CB 0.198 31.356 31.823 -1.108 0.000 1.441 569 V HN 0.524 nan 8.190 nan 0.000 0.500 570 V N 1.919 121.767 119.914 -0.110 0.000 2.715 570 V HA 0.094 4.214 4.120 0.000 0.000 0.299 570 V C 0.832 176.882 176.094 -0.073 0.000 1.054 570 V CA -0.146 62.132 62.300 -0.037 0.000 1.077 570 V CB 1.307 33.076 31.823 -0.089 0.000 0.972 570 V HN 0.837 nan 8.190 nan 0.000 0.484 571 C N 4.834 124.048 119.300 -0.144 0.000 2.480 571 C HA 0.319 4.779 4.460 0.000 0.000 0.358 571 C C 1.870 176.592 174.990 -0.446 0.000 1.309 571 C CA -0.429 58.159 59.018 -0.718 0.000 2.465 571 C CB 0.681 28.121 27.740 -0.500 0.000 2.379 571 C HN 0.985 nan 8.230 nan 0.000 0.642 572 M N 1.186 120.495 119.600 -0.485 0.000 2.288 572 M HA -0.025 4.455 4.480 0.000 0.000 0.266 572 M C 1.435 177.682 176.300 -0.089 0.000 1.072 572 M CA 1.696 56.868 55.300 -0.213 0.000 1.132 572 M CB -0.396 32.116 32.600 -0.146 0.000 1.386 572 M HN 0.862 nan 8.290 nan 0.000 0.432 573 D N -0.503 119.827 120.400 -0.116 0.000 2.317 573 D HA -0.096 4.544 4.640 0.000 0.000 0.211 573 D C 0.979 177.274 176.300 -0.009 0.000 0.966 573 D CA 0.761 54.731 54.000 -0.049 0.000 0.876 573 D CB -0.208 40.558 40.800 -0.057 0.000 0.927 573 D HN 0.047 nan 8.370 nan 0.000 0.519 574 K N -0.375 120.022 120.400 -0.004 0.000 2.570 574 K HA 0.157 4.477 4.320 0.000 0.000 0.210 574 K C -0.834 175.840 176.600 0.123 0.000 1.048 574 K CA -0.401 55.911 56.287 0.043 0.000 1.167 574 K CB -0.180 32.345 32.500 0.042 0.000 0.892 574 K HN 0.282 nan 8.250 nan 0.000 0.480 575 Y N 0.256 120.524 120.300 -0.053 0.000 2.621 575 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 575 Y C -0.775 175.106 175.900 -0.031 0.000 1.074 575 Y CA -1.700 56.372 58.100 -0.046 0.000 1.149 575 Y CB 1.516 39.939 38.460 -0.062 0.000 1.302 575 Y HN -0.118 nan 8.280 nan 0.000 0.501 576 R N 3.679 123.797 120.500 -0.635 0.000 2.502 576 R HA 0.300 4.640 4.340 0.000 0.000 0.298 576 R C -0.160 175.774 176.300 -0.609 0.000 1.018 576 R CA -0.549 55.287 56.100 -0.440 0.000 0.899 576 R CB 0.873 30.994 30.300 -0.299 0.000 1.181 576 R HN 0.808 nan 8.270 nan 0.000 0.444 577 L N 2.235 123.298 121.223 -0.266 0.000 2.357 577 L HA -0.161 4.179 4.340 0.000 0.000 0.220 577 L C 1.767 178.551 176.870 -0.144 0.000 1.123 577 L CA 1.832 56.590 54.840 -0.138 0.000 0.782 577 L CB -1.099 40.953 42.059 -0.012 0.000 0.910 577 L HN 0.682 nan 8.230 nan 0.000 0.442 578 S N -2.339 113.248 115.700 -0.187 0.000 2.595 578 S HA -0.082 4.388 4.470 0.000 0.000 0.235 578 S C 1.563 176.085 174.600 -0.130 0.000 0.974 578 S CA 0.411 58.538 58.200 -0.122 0.000 0.942 578 S CB -0.749 62.386 63.200 -0.107 0.000 0.766 578 S HN 0.498 nan 8.310 nan 0.000 0.536 579 C N 0.399 119.568 119.300 -0.218 0.000 3.038 579 C HA 0.469 4.929 4.460 0.000 0.000 0.279 579 C C 2.001 176.988 174.990 -0.004 0.000 1.276 579 C CA -0.611 58.327 59.018 -0.134 0.000 1.697 579 C CB -1.307 26.279 27.740 -0.257 0.000 2.032 579 C HN 0.575 nan 8.230 nan 0.000 0.636 580 L N 0.879 122.115 121.223 0.022 0.000 2.270 580 L HA 0.033 4.373 4.340 0.000 0.000 0.210 580 L C 2.486 179.447 176.870 0.153 0.000 1.104 580 L CA 1.056 55.920 54.840 0.039 0.000 0.804 580 L CB -0.467 41.697 42.059 0.174 0.000 0.937 580 L HN 0.195 nan 8.230 nan 0.000 0.450 581 E N 1.693 121.963 120.200 0.117 0.000 2.478 581 E HA -0.130 4.220 4.350 0.000 0.000 0.198 581 E C 0.034 176.696 176.600 0.103 0.000 1.046 581 E CA 0.379 56.852 56.400 0.122 0.000 0.870 581 E CB 0.159 29.902 29.700 0.072 0.000 0.818 581 E HN 0.595 nan 8.360 nan 0.000 0.527 582 E N -0.048 120.197 120.200 0.074 0.000 3.132 582 E HA 0.417 4.767 4.350 0.000 0.000 0.241 582 E C -0.763 175.866 176.600 0.048 0.000 1.196 582 E CA -0.534 55.903 56.400 0.061 0.000 0.869 582 E CB 0.844 30.565 29.700 0.036 0.000 1.387 582 E HN 0.029 nan 8.360 nan 0.000 0.393 583 E N 1.571 121.811 120.200 0.067 0.000 2.584 583 E HA 0.124 4.474 4.350 0.000 0.000 0.295 583 E C -0.408 176.251 176.600 0.099 0.000 1.109 583 E CA -0.441 55.979 56.400 0.033 0.000 0.900 583 E CB 0.997 30.650 29.700 -0.079 0.000 1.195 583 E HN 0.320 nan 8.360 nan 0.000 0.433 584 R N 1.788 122.367 120.500 0.132 0.000 2.056 584 R HA 0.273 4.613 4.340 0.000 0.000 0.220 584 R C 0.662 177.123 176.300 0.268 0.000 1.187 584 R CA 0.522 56.779 56.100 0.263 0.000 0.932 584 R CB 0.059 30.557 30.300 0.330 0.000 0.821 584 R HN 0.417 nan 8.270 nan 0.000 0.449 585 L N 1.923 123.211 121.223 0.109 0.000 2.295 585 L HA 0.347 4.687 4.340 0.000 0.000 0.285 585 L C -1.095 175.724 176.870 -0.085 0.000 1.035 585 L CA -0.528 54.352 54.840 0.067 0.000 0.806 585 L CB 1.561 43.579 42.059 -0.069 0.000 1.214 585 L HN 0.160 nan 8.230 nan 0.000 0.426 586 L N 6.530 127.728 121.223 -0.041 0.000 2.316 586 L HA 0.469 4.809 4.340 0.000 0.000 0.280 586 L C -0.964 175.884 176.870 -0.036 0.000 1.006 586 L CA -0.439 54.299 54.840 -0.170 0.000 0.836 586 L CB 1.535 43.336 42.059 -0.431 0.000 1.221 586 L HN 0.598 nan 8.230 nan 0.000 0.418 587 L N 5.451 126.588 121.223 -0.142 0.000 2.289 587 L HA 0.588 4.928 4.340 0.000 0.000 0.285 587 L C -0.457 176.376 176.870 -0.062 0.000 1.049 587 L CA -0.660 54.135 54.840 -0.074 0.000 0.804 587 L CB 1.996 43.918 42.059 -0.229 0.000 1.195 587 L HN 0.270 nan 8.230 nan 0.000 0.428 588 V N 4.140 124.062 119.914 0.014 0.000 2.588 588 V HA 0.476 4.596 4.120 0.000 0.000 0.304 588 V C -0.432 175.632 176.094 -0.050 0.000 1.042 588 V CA -0.602 61.668 62.300 -0.051 0.000 0.877 588 V CB 2.491 34.262 31.823 -0.086 0.000 0.996 588 V HN 0.410 nan 8.190 nan 0.000 0.425 589 V N 3.645 123.551 119.914 -0.013 0.000 2.419 589 V HA 0.682 4.802 4.120 0.000 0.000 0.287 589 V C -0.279 175.840 176.094 0.043 0.000 1.017 589 V CA -0.161 62.163 62.300 0.041 0.000 0.844 589 V CB 1.803 33.714 31.823 0.147 0.000 1.011 589 V HN 0.959 nan 8.190 nan 0.000 0.429 590 T N 3.013 117.547 114.554 -0.033 0.000 2.956 590 T HA 0.570 4.920 4.350 0.000 0.000 0.312 590 T C -0.150 174.550 174.700 0.001 0.000 1.151 590 T CA -0.029 62.083 62.100 0.020 0.000 1.024 590 T CB 1.816 70.700 68.868 0.026 0.000 1.140 590 T HN 0.853 nan 8.240 nan 0.000 0.473 591 S N 2.852 118.599 115.700 0.080 0.000 2.669 591 S HA 0.737 5.207 4.470 0.000 0.000 0.270 591 S C -0.104 174.594 174.600 0.163 0.000 1.225 591 S CA -0.542 57.697 58.200 0.065 0.000 0.991 591 S CB 1.132 64.373 63.200 0.067 0.000 0.987 591 S HN 0.743 nan 8.310 nan 0.000 0.552 592 T N 1.798 116.438 114.554 0.143 0.000 2.823 592 T HA 0.645 4.995 4.350 0.000 0.000 0.279 592 T C -1.147 173.690 174.700 0.228 0.000 0.998 592 T CA -0.222 61.994 62.100 0.194 0.000 0.994 592 T CB 0.664 69.624 68.868 0.153 0.000 0.960 592 T HN 0.527 nan 8.240 nan 0.000 0.448 593 F N 0.819 120.746 119.950 -0.039 0.000 2.740 593 F HA 0.714 5.241 4.527 0.000 0.000 0.357 593 F C 1.254 176.992 175.800 -0.104 0.000 1.141 593 F CA 0.278 58.227 58.000 -0.085 0.000 1.044 593 F CB 0.930 39.873 39.000 -0.095 0.000 1.430 593 F HN 0.786 nan 8.300 nan 0.000 0.518 594 G N 2.244 110.652 108.800 -0.654 0.000 2.665 594 G HA2 -0.389 3.571 3.960 0.000 0.000 0.326 594 G HA3 -0.389 3.571 3.960 0.000 0.000 0.326 594 G C -0.225 174.498 174.900 -0.294 0.000 1.231 594 G CA 0.937 45.755 45.100 -0.470 0.000 0.992 594 G HN 0.770 nan 8.290 nan 0.000 0.549 595 N N 1.499 120.104 118.700 -0.158 0.000 2.735 595 N HA 0.521 5.261 4.740 0.000 0.000 0.312 595 N C 0.664 176.163 175.510 -0.019 0.000 1.843 595 N CA 1.310 54.306 53.050 -0.090 0.000 0.945 595 N CB 0.870 39.315 38.487 -0.070 0.000 1.299 595 N HN 1.846 nan 8.380 nan 0.000 0.489 596 G N -0.132 108.674 108.800 0.010 0.000 2.141 596 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 596 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 596 G C -0.205 174.746 174.900 0.085 0.000 0.984 596 G CA -0.179 44.970 45.100 0.081 0.000 0.660 596 G HN 0.495 nan 8.290 nan 0.000 0.525 597 D N -0.063 120.346 120.400 0.014 0.000 2.387 597 D HA 0.579 5.219 4.640 0.000 0.000 0.251 597 D C 1.508 177.728 176.300 -0.133 0.000 1.141 597 D CA 0.183 54.148 54.000 -0.058 0.000 0.987 597 D CB 0.740 41.493 40.800 -0.078 0.000 1.116 597 D HN 0.731 nan 8.370 nan 0.000 0.491 598 C N 0.358 119.394 119.300 -0.441 0.000 2.398 598 C HA 0.734 5.194 4.460 0.000 0.000 0.364 598 C C -2.333 172.422 174.990 -0.391 0.000 1.219 598 C CA -1.677 56.793 59.018 -0.912 0.000 2.312 598 C CB 0.606 27.346 27.740 -1.666 0.000 2.428 598 C HN 0.401 nan 8.230 nan 0.000 0.564 599 P HA 0.231 nan 4.420 nan 0.000 0.272 599 P C 1.082 178.247 177.300 -0.225 0.000 1.230 599 P CA 0.517 63.479 63.100 -0.230 0.000 0.788 599 P CB 0.389 31.986 31.700 -0.173 0.000 0.949 600 G N 1.705 110.380 108.800 -0.209 0.000 2.475 600 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 600 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 600 G C 1.081 175.900 174.900 -0.134 0.000 1.125 600 G CA 0.700 45.713 45.100 -0.146 0.000 0.755 600 G HN 0.593 nan 8.290 nan 0.000 0.565 601 N N 0.508 119.126 118.700 -0.136 0.000 2.289 601 N HA -0.072 4.668 4.740 0.000 0.000 0.184 601 N C 2.243 177.670 175.510 -0.138 0.000 1.016 601 N CA 0.612 53.586 53.050 -0.127 0.000 0.872 601 N CB -0.101 38.312 38.487 -0.124 0.000 0.973 601 N HN 0.389 nan 8.380 nan 0.000 0.433 602 G N 1.035 109.751 108.800 -0.139 0.000 2.471 602 G HA2 -0.114 3.846 3.960 0.000 0.000 0.211 602 G HA3 -0.114 3.846 3.960 0.000 0.000 0.211 602 G C 0.862 175.696 174.900 -0.110 0.000 1.194 602 G CA 0.130 45.173 45.100 -0.096 0.000 0.816 602 G HN 0.024 nan 8.290 nan 0.000 0.545 603 E N 0.290 120.376 120.200 -0.190 0.000 3.385 603 E HA -0.386 3.964 4.350 0.000 0.000 0.248 603 E C 2.006 178.549 176.600 -0.094 0.000 1.077 603 E CA 1.929 58.236 56.400 -0.156 0.000 1.827 603 E CB -0.994 28.635 29.700 -0.119 0.000 1.724 603 E HN 0.415 nan 8.360 nan 0.000 0.326 604 K N 0.738 121.103 120.400 -0.059 0.000 2.113 604 K HA -0.186 4.134 4.320 0.000 0.000 0.208 604 K C 2.433 179.037 176.600 0.007 0.000 1.047 604 K CA 1.649 57.920 56.287 -0.027 0.000 0.928 604 K CB -0.417 32.071 32.500 -0.020 0.000 0.716 604 K HN 0.181 nan 8.250 nan 0.000 0.446 605 L N 1.701 122.943 121.223 0.031 0.000 2.093 605 L HA -0.143 4.197 4.340 0.000 0.000 0.208 605 L C 2.444 179.399 176.870 0.142 0.000 1.085 605 L CA 1.764 56.660 54.840 0.092 0.000 0.755 605 L CB -0.412 41.717 42.059 0.116 0.000 0.904 605 L HN 0.104 nan 8.230 nan 0.000 0.435 606 K N -0.407 120.064 120.400 0.117 0.000 2.103 606 K HA -0.283 4.037 4.320 0.000 0.000 0.207 606 K C 2.216 178.867 176.600 0.084 0.000 1.048 606 K CA 1.736 58.112 56.287 0.150 0.000 0.930 606 K CB -0.060 32.388 32.500 -0.086 0.000 0.716 606 K HN 0.203 nan 8.250 nan 0.000 0.444 607 K N 0.933 121.338 120.400 0.010 0.000 1.984 607 K HA -0.112 4.208 4.320 0.000 0.000 0.209 607 K C 1.961 178.617 176.600 0.093 0.000 1.046 607 K CA 2.323 58.616 56.287 0.010 0.000 0.934 607 K CB -0.575 31.916 32.500 -0.015 0.000 0.717 607 K HN 0.233 nan 8.250 nan 0.000 0.438 608 S N 0.766 116.519 115.700 0.088 0.000 2.387 608 S HA -0.180 4.290 4.470 0.000 0.000 0.230 608 S C 2.107 176.784 174.600 0.128 0.000 1.035 608 S CA 1.430 59.685 58.200 0.091 0.000 1.014 608 S CB -0.756 62.487 63.200 0.070 0.000 0.836 608 S HN 0.323 nan 8.310 nan 0.000 0.466 609 L N -0.599 120.738 121.223 0.190 0.000 2.007 609 L HA 0.027 4.367 4.340 0.000 0.000 0.205 609 L C 2.562 179.545 176.870 0.189 0.000 1.073 609 L CA 1.519 56.468 54.840 0.182 0.000 0.744 609 L CB -0.593 41.587 42.059 0.201 0.000 0.898 609 L HN 0.239 nan 8.230 nan 0.000 0.435 610 F N -0.693 119.279 119.950 0.038 0.000 2.192 610 F HA -0.232 4.295 4.527 0.000 0.000 0.301 610 F C 1.841 177.657 175.800 0.026 0.000 1.079 610 F CA 1.063 59.082 58.000 0.032 0.000 1.303 610 F CB -0.425 38.596 39.000 0.035 0.000 1.024 610 F HN 0.113 nan 8.300 nan 0.000 0.494 611 M N 0.332 120.060 119.600 0.213 0.000 3.242 611 M HA 0.274 4.754 4.480 0.000 0.000 0.250 611 M C -0.755 175.592 176.300 0.079 0.000 1.239 611 M CA -0.062 55.309 55.300 0.119 0.000 1.205 611 M CB -0.139 32.516 32.600 0.093 0.000 1.189 611 M HN -0.027 nan 8.290 nan 0.000 0.531 612 L N -1.230 120.032 121.223 0.065 0.000 2.409 612 L HA 0.847 5.187 4.340 0.000 0.000 0.255 612 L C 0.073 176.957 176.870 0.023 0.000 1.027 612 L CA 0.143 55.008 54.840 0.041 0.000 0.834 612 L CB 1.476 43.562 42.059 0.044 0.000 1.426 612 L HN 0.084 nan 8.230 nan 0.000 0.411 613 K N 0.927 121.338 120.400 0.019 0.000 2.711 613 K HA 0.767 5.087 4.320 0.000 0.000 0.197 613 K C 0.274 176.879 176.600 0.008 0.000 1.535 613 K CA 0.859 57.154 56.287 0.013 0.000 1.170 613 K CB -0.202 32.307 32.500 0.015 0.000 1.596 613 K HN 0.991 nan 8.250 nan 0.000 0.584 614 E N -0.347 119.859 120.200 0.010 0.000 2.369 614 E HA 0.812 5.162 4.350 0.000 0.000 0.270 614 E C -1.133 175.474 176.600 0.011 0.000 0.909 614 E CA -0.294 56.110 56.400 0.006 0.000 0.775 614 E CB 1.883 31.588 29.700 0.010 0.000 1.270 614 E HN 0.824 nan 8.360 nan 0.000 0.445 615 L N 1.043 122.269 121.223 0.005 0.000 2.568 615 L HA 0.548 4.888 4.340 0.000 0.000 0.262 615 L C 0.988 177.864 176.870 0.010 0.000 0.980 615 L CA 0.725 55.573 54.840 0.013 0.000 0.882 615 L CB 1.045 43.093 42.059 -0.019 0.000 1.198 615 L HN 0.893 nan 8.230 nan 0.000 0.425 616 N N 3.357 122.075 118.700 0.029 0.000 2.106 616 N HA -0.150 4.590 4.740 0.000 0.000 0.188 616 N C 0.749 176.280 175.510 0.035 0.000 1.029 616 N CA 1.481 54.548 53.050 0.028 0.000 0.848 616 N CB -0.429 38.078 38.487 0.034 0.000 1.007 616 N HN 0.718 nan 8.380 nan 0.000 0.423 617 N N 1.137 119.879 118.700 0.069 0.000 2.442 617 N HA 0.102 4.842 4.740 0.000 0.000 0.265 617 N C -0.744 174.785 175.510 0.033 0.000 1.138 617 N CA -0.264 52.848 53.050 0.103 0.000 0.956 617 N CB 0.787 39.397 38.487 0.205 0.000 1.067 617 N HN 0.153 nan 8.380 nan 0.000 0.474 618 K N 4.683 125.082 120.400 -0.003 0.000 3.141 618 K HA 0.099 4.419 4.320 0.000 0.000 0.248 618 K C -0.421 176.130 176.600 -0.083 0.000 1.282 618 K CA -0.371 55.851 56.287 -0.108 0.000 1.251 618 K CB -1.087 31.380 32.500 -0.056 0.000 1.533 618 K HN 0.517 nan 8.250 nan 0.000 0.409 619 F N 0.183 120.195 119.950 0.104 0.000 2.545 619 F HA 0.177 4.704 4.527 -0.000 0.000 0.348 619 F C 0.461 176.365 175.800 0.173 0.000 1.163 619 F CA -0.808 57.271 58.000 0.132 0.000 1.331 619 F CB 0.371 39.449 39.000 0.131 0.000 1.138 619 F HN -0.060 nan 8.300 nan 0.000 0.602 620 R N 3.036 123.796 120.500 0.433 0.000 2.357 620 R HA 0.324 4.664 4.340 0.000 0.000 0.296 620 R C -0.903 175.709 176.300 0.519 0.000 1.052 620 R CA -0.558 55.727 56.100 0.309 0.000 0.988 620 R CB 0.893 31.302 30.300 0.181 0.000 1.025 620 R HN 0.889 nan 8.270 nan 0.000 0.469 621 Y N -0.703 119.773 120.300 0.294 0.000 2.753 621 Y HA 0.874 5.424 4.550 0.000 0.000 0.324 621 Y C -1.022 174.996 175.900 0.198 0.000 1.147 621 Y CA -1.610 56.669 58.100 0.298 0.000 1.173 621 Y CB 1.246 39.935 38.460 0.382 0.000 1.361 621 Y HN 0.630 nan 8.280 nan 0.000 0.545 622 A N 0.414 123.392 122.820 0.263 0.000 2.577 622 A HA 0.712 5.032 4.320 0.000 0.000 0.297 622 A C -2.248 175.604 177.584 0.446 0.000 1.060 622 A CA -0.602 51.623 52.037 0.314 0.000 0.697 622 A CB 1.260 20.497 19.000 0.394 0.000 1.281 622 A HN 0.934 nan 8.150 nan 0.000 0.402 623 V N 1.285 121.390 119.914 0.318 0.000 2.808 623 V HA 0.719 4.839 4.120 0.000 0.000 0.308 623 V C -1.316 174.520 176.094 -0.431 0.000 1.099 623 V CA -0.442 61.844 62.300 -0.023 0.000 0.920 623 V CB 1.897 33.714 31.823 -0.009 0.000 1.014 623 V HN 1.000 nan 8.190 nan 0.000 0.425 624 F N 2.374 121.834 119.950 -0.817 0.000 2.536 624 F HA 0.843 5.370 4.527 0.000 0.000 0.322 624 F C 0.314 175.820 175.800 -0.490 0.000 1.144 624 F CA -0.381 57.055 58.000 -0.940 0.000 0.924 624 F CB 1.835 40.023 39.000 -1.353 0.000 1.181 624 F HN 0.633 nan 8.300 nan 0.000 0.438 625 G N 5.932 114.152 108.800 -0.967 0.000 2.415 625 G HA2 0.611 4.571 3.960 0.000 0.000 0.327 625 G HA3 0.611 4.571 3.960 0.000 0.000 0.327 625 G C -1.931 172.519 174.900 -0.750 0.000 1.182 625 G CA -0.649 44.032 45.100 -0.699 0.000 0.924 625 G HN 0.495 nan 8.290 nan 0.000 0.470 626 L N 1.338 122.331 121.223 -0.385 0.000 2.322 626 L HA 0.884 5.224 4.340 0.000 0.000 0.279 626 L C 0.877 177.679 176.870 -0.113 0.000 1.036 626 L CA 0.407 55.116 54.840 -0.218 0.000 0.807 626 L CB 1.559 43.593 42.059 -0.041 0.000 1.226 626 L HN 0.879 nan 8.230 nan 0.000 0.433 627 G N 0.469 109.281 108.800 0.021 0.000 2.474 627 G HA2 0.502 4.462 3.960 0.000 0.000 0.234 627 G HA3 0.502 4.462 3.960 0.000 0.000 0.234 627 G C -1.553 173.664 174.900 0.528 0.000 1.204 627 G CA -0.040 45.217 45.100 0.261 0.000 0.939 627 G HN 0.561 nan 8.290 nan 0.000 0.491 628 S N -1.077 115.094 115.700 0.784 0.000 2.592 628 S HA 0.480 4.950 4.470 0.000 0.000 0.275 628 S C 1.033 175.506 174.600 -0.212 0.000 1.169 628 S CA 0.687 59.069 58.200 0.304 0.000 0.958 628 S CB 1.275 64.571 63.200 0.161 0.000 1.095 628 S HN 1.703 nan 8.310 nan 0.000 0.471 629 S N 4.314 119.589 115.700 -0.709 0.000 2.528 629 S HA -0.124 4.346 4.470 0.000 0.000 0.244 629 S C 1.546 175.854 174.600 -0.486 0.000 0.982 629 S CA 0.871 58.545 58.200 -0.877 0.000 0.953 629 S CB -0.535 62.283 63.200 -0.637 0.000 0.754 629 S HN 0.820 nan 8.310 nan 0.000 0.529 630 M N 0.319 119.609 119.600 -0.516 0.000 2.691 630 M HA 0.201 4.681 4.480 0.000 0.000 0.227 630 M C -1.031 174.796 176.300 -0.788 0.000 1.120 630 M CA 0.517 55.429 55.300 -0.646 0.000 1.034 630 M CB -0.140 31.981 32.600 -0.798 0.000 1.675 630 M HN 0.272 nan 8.290 nan 0.000 0.514 631 Y N -1.954 118.315 120.300 -0.052 0.000 2.638 631 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 631 Y C -1.944 173.968 175.900 0.020 0.000 1.084 631 Y CA -2.357 55.746 58.100 0.006 0.000 1.068 631 Y CB -0.413 38.084 38.460 0.060 0.000 1.294 631 Y HN -0.058 nan 8.280 nan 0.000 0.480 632 P HA -0.013 nan 4.420 nan 0.000 0.197 632 P C -0.517 176.885 177.300 0.170 0.000 1.076 632 P CA 0.789 63.971 63.100 0.138 0.000 0.876 632 P CB 0.149 31.908 31.700 0.099 0.000 0.705 633 R N -0.141 120.453 120.500 0.156 0.000 2.413 633 R HA 0.147 4.487 4.340 0.000 0.000 0.333 633 R C -0.360 176.102 176.300 0.270 0.000 1.074 633 R CA 0.035 56.237 56.100 0.170 0.000 0.982 633 R CB -1.570 28.803 30.300 0.122 0.000 0.981 633 R HN 0.122 nan 8.270 nan 0.000 0.452 634 F N 3.227 123.240 119.950 0.104 0.000 2.421 634 F HA 0.150 4.677 4.527 0.000 0.000 0.358 634 F C 0.314 176.194 175.800 0.132 0.000 1.115 634 F CA -1.484 56.586 58.000 0.117 0.000 1.160 634 F CB 0.358 39.413 39.000 0.092 0.000 1.123 634 F HN 0.690 nan 8.300 nan 0.000 0.508 635 C N 4.722 123.882 119.300 -0.233 0.000 4.114 635 C HA -0.212 4.248 4.460 0.000 0.000 0.300 635 C C 1.902 176.880 174.990 -0.020 0.000 1.423 635 C CA 0.574 59.417 59.018 -0.291 0.000 2.034 635 C CB -3.048 24.290 27.740 -0.669 0.000 1.299 635 C HN 0.981 nan 8.230 nan 0.000 0.727 636 A N -0.493 122.392 122.820 0.108 0.000 1.930 636 A HA -0.023 4.297 4.320 0.000 0.000 0.217 636 A C 1.551 179.261 177.584 0.210 0.000 1.175 636 A CA 1.853 53.995 52.037 0.175 0.000 0.627 636 A CB -0.439 18.657 19.000 0.160 0.000 0.815 636 A HN 0.790 nan 8.150 nan 0.000 0.443 637 F N 1.259 121.235 119.950 0.044 0.000 2.113 637 F HA 0.002 4.529 4.527 0.000 0.000 0.297 637 F C 2.480 178.288 175.800 0.013 0.000 1.103 637 F CA 0.859 58.889 58.000 0.049 0.000 1.248 637 F CB -0.886 38.130 39.000 0.026 0.000 0.999 637 F HN 0.241 nan 8.300 nan 0.000 0.475 638 A N -0.208 122.414 122.820 -0.330 0.000 1.908 638 A HA -0.261 4.059 4.320 0.000 0.000 0.218 638 A C 2.243 179.614 177.584 -0.356 0.000 1.181 638 A CA 1.966 53.714 52.037 -0.482 0.000 0.627 638 A CB -1.402 17.342 19.000 -0.427 0.000 0.818 638 A HN 0.604 nan 8.150 nan 0.000 0.445 639 H N -0.125 118.828 119.070 -0.195 0.000 2.457 639 H HA -0.089 4.467 4.556 0.000 0.000 0.294 639 H C 1.458 176.709 175.328 -0.129 0.000 1.064 639 H CA 1.512 57.482 56.048 -0.130 0.000 1.330 639 H CB -0.074 29.643 29.762 -0.074 0.000 1.395 639 H HN 0.482 nan 8.280 nan 0.000 0.541 640 D N 0.270 120.683 120.400 0.021 0.000 2.117 640 D HA -0.102 4.538 4.640 0.000 0.000 0.197 640 D C 2.375 178.569 176.300 -0.176 0.000 0.987 640 D CA 0.716 54.712 54.000 -0.007 0.000 0.829 640 D CB -0.023 40.943 40.800 0.278 0.000 0.961 640 D HN 0.397 nan 8.370 nan 0.000 0.460 641 I N 0.473 120.898 120.570 -0.241 0.000 2.277 641 I HA -0.184 3.986 4.170 0.000 0.000 0.243 641 I C 2.069 178.020 176.117 -0.276 0.000 1.094 641 I CA 0.874 62.005 61.300 -0.282 0.000 1.393 641 I CB -0.165 37.617 38.000 -0.364 0.000 1.078 641 I HN -0.134 nan 8.210 nan 0.000 0.417 642 D N 0.270 120.548 120.400 -0.203 0.000 2.218 642 D HA -0.261 4.379 4.640 0.000 0.000 0.204 642 D C 2.121 178.376 176.300 -0.074 0.000 0.976 642 D CA 1.101 55.061 54.000 -0.068 0.000 0.853 642 D CB 0.242 41.011 40.800 -0.052 0.000 0.939 642 D HN 0.145 nan 8.370 nan 0.000 0.481 643 Q N -0.010 119.701 119.800 -0.149 0.000 2.259 643 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 643 Q C 1.709 177.398 176.000 -0.519 0.000 0.938 643 Q CA 0.961 56.603 55.803 -0.267 0.000 0.872 643 Q CB -0.017 28.595 28.738 -0.211 0.000 0.971 643 Q HN 0.061 nan 8.270 nan 0.000 0.494 644 K N -0.178 119.967 120.400 -0.425 0.000 2.211 644 K HA -0.009 4.311 4.320 0.000 0.000 0.203 644 K C 1.462 177.858 176.600 -0.339 0.000 1.050 644 K CA 1.254 57.293 56.287 -0.414 0.000 0.945 644 K CB -0.254 32.016 32.500 -0.384 0.000 0.732 644 K HN 0.321 nan 8.250 nan 0.000 0.451 645 L N -0.085 120.892 121.223 -0.409 0.000 2.162 645 L HA 0.021 4.361 4.340 0.000 0.000 0.205 645 L C 2.453 179.102 176.870 -0.369 0.000 1.086 645 L CA 1.046 55.585 54.840 -0.502 0.000 0.778 645 L CB -0.694 40.755 42.059 -1.017 0.000 0.928 645 L HN 0.278 nan 8.230 nan 0.000 0.446 646 S N -0.585 114.975 115.700 -0.233 0.000 2.370 646 S HA -0.232 4.238 4.470 0.000 0.000 0.226 646 S C 1.868 176.529 174.600 0.101 0.000 1.033 646 S CA 1.418 59.646 58.200 0.047 0.000 1.011 646 S CB -0.313 62.962 63.200 0.124 0.000 0.852 646 S HN 0.493 nan 8.310 nan 0.000 0.457 647 H N 0.367 119.394 119.070 -0.072 0.000 2.326 647 H HA 0.037 4.593 4.556 0.000 0.000 0.301 647 H C 2.115 177.398 175.328 -0.076 0.000 1.081 647 H CA 1.411 57.419 56.048 -0.066 0.000 1.334 647 H CB -0.198 29.519 29.762 -0.075 0.000 1.385 647 H HN 0.306 nan 8.280 nan 0.000 0.504 648 L N -0.215 121.022 121.223 0.024 0.000 2.351 648 L HA -0.168 4.172 4.340 0.000 0.000 0.220 648 L C 1.945 178.779 176.870 -0.059 0.000 1.127 648 L CA 1.083 55.901 54.840 -0.036 0.000 0.786 648 L CB -0.136 41.872 42.059 -0.085 0.000 0.914 648 L HN 0.687 nan 8.230 nan 0.000 0.443 649 G N -1.515 107.252 108.800 -0.055 0.000 2.284 649 G HA2 -0.201 3.759 3.960 0.000 0.000 0.201 649 G HA3 -0.201 3.759 3.960 0.000 0.000 0.201 649 G C 0.467 175.313 174.900 -0.090 0.000 0.998 649 G CA -0.202 44.865 45.100 -0.056 0.000 0.651 649 G HN 0.510 nan 8.290 nan 0.000 0.489 650 A N 0.679 123.375 122.820 -0.207 0.000 2.603 650 A HA 0.455 4.775 4.320 0.000 0.000 0.235 650 A C 0.915 178.557 177.584 0.096 0.000 1.035 650 A CA 1.445 53.314 52.037 -0.281 0.000 0.755 650 A CB 0.105 18.763 19.000 -0.570 0.000 0.954 650 A HN 1.276 nan 8.150 nan 0.000 0.511 651 S N 2.436 118.158 115.700 0.036 0.000 2.411 651 S HA 0.182 4.652 4.470 0.000 0.000 0.304 651 S C 0.306 174.823 174.600 -0.139 0.000 1.098 651 S CA -0.230 57.976 58.200 0.009 0.000 1.068 651 S CB 0.443 63.635 63.200 -0.013 0.000 1.032 651 S HN 0.761 nan 8.310 nan 0.000 0.511 652 Q N 4.339 123.947 119.800 -0.320 0.000 2.282 652 Q HA 0.036 4.376 4.340 0.000 0.000 0.276 652 Q C 1.112 176.896 176.000 -0.360 0.000 1.198 652 Q CA -0.116 55.219 55.803 -0.780 0.000 0.943 652 Q CB 0.105 28.545 28.738 -0.495 0.000 1.275 652 Q HN 0.685 nan 8.270 nan 0.000 0.424 653 L N 3.385 124.424 121.223 -0.306 0.000 2.079 653 L HA -0.066 4.274 4.340 0.000 0.000 0.210 653 L C 0.471 177.274 176.870 -0.113 0.000 1.081 653 L CA 2.061 56.823 54.840 -0.130 0.000 0.752 653 L CB -0.250 41.775 42.059 -0.058 0.000 0.896 653 L HN 0.748 nan 8.230 nan 0.000 0.433 654 T N -0.964 113.527 114.554 -0.104 0.000 2.942 654 T HA 0.388 4.738 4.350 0.000 0.000 0.327 654 T C -2.728 172.019 174.700 0.077 0.000 1.360 654 T CA -0.972 61.113 62.100 -0.024 0.000 1.055 654 T CB 1.882 70.706 68.868 -0.075 0.000 1.261 654 T HN -0.217 nan 8.240 nan 0.000 0.485 655 P HA 0.071 nan 4.420 nan 0.000 0.262 655 P C -0.055 177.375 177.300 0.216 0.000 1.182 655 P CA 0.081 63.261 63.100 0.132 0.000 0.761 655 P CB 0.183 31.956 31.700 0.121 0.000 0.795 656 M N 3.355 123.024 119.600 0.116 0.000 2.338 656 M HA 0.066 4.546 4.480 0.000 0.000 0.360 656 M C 0.547 176.824 176.300 -0.038 0.000 1.547 656 M CA 0.657 55.953 55.300 -0.007 0.000 1.001 656 M CB -0.168 32.313 32.600 -0.198 0.000 2.008 656 M HN 0.423 nan 8.290 nan 0.000 0.464 657 G N 4.768 113.503 108.800 -0.107 0.000 2.420 657 G HA2 0.307 4.267 3.960 0.000 0.000 0.284 657 G HA3 0.307 4.267 3.960 0.000 0.000 0.284 657 G C -1.030 173.649 174.900 -0.370 0.000 1.177 657 G CA -0.569 44.554 45.100 0.038 0.000 0.841 657 G HN 0.803 nan 8.290 nan 0.000 0.527 658 E N 0.764 120.821 120.200 -0.237 0.000 2.113 658 E HA 0.321 4.671 4.350 0.000 0.000 0.273 658 E C 0.354 176.734 176.600 -0.367 0.000 0.924 658 E CA -0.607 55.519 56.400 -0.456 0.000 0.764 658 E CB 1.682 31.274 29.700 -0.180 0.000 1.104 658 E HN 0.516 nan 8.360 nan 0.000 0.406 659 G N 3.647 111.985 108.800 -0.770 0.000 3.284 659 G HA2 -0.084 3.876 3.960 0.000 0.000 0.251 659 G HA3 -0.084 3.876 3.960 0.000 0.000 0.251 659 G C 0.231 175.182 174.900 0.085 0.000 0.913 659 G CA -0.287 44.677 45.100 -0.227 0.000 1.947 659 G HN 0.474 nan 8.290 nan 0.000 0.635 660 D N 0.634 121.187 120.400 0.254 0.000 2.479 660 D HA -0.085 4.555 4.640 0.000 0.000 0.257 660 D C 1.247 177.694 176.300 0.246 0.000 1.230 660 D CA 0.321 54.574 54.000 0.422 0.000 0.912 660 D CB 0.658 41.645 40.800 0.312 0.000 1.130 660 D HN 0.573 nan 8.370 nan 0.000 0.515 661 E N 2.884 123.223 120.200 0.231 0.000 2.204 661 E HA -0.188 4.162 4.350 0.000 0.000 0.195 661 E C 1.624 178.281 176.600 0.095 0.000 0.990 661 E CA 0.620 57.111 56.400 0.152 0.000 0.821 661 E CB 0.260 30.050 29.700 0.151 0.000 0.750 661 E HN 0.416 nan 8.360 nan 0.000 0.477 662 L N 0.082 121.340 121.223 0.059 0.000 2.131 662 L HA -0.015 4.325 4.340 0.000 0.000 0.206 662 L C 2.218 179.110 176.870 0.036 0.000 1.087 662 L CA 1.288 56.137 54.840 0.015 0.000 0.767 662 L CB -0.243 41.786 42.059 -0.049 0.000 0.917 662 L HN -0.039 nan 8.230 nan 0.000 0.441 663 S N -0.589 115.148 115.700 0.062 0.000 2.603 663 S HA 0.378 4.848 4.470 0.000 0.000 0.220 663 S C 0.780 175.440 174.600 0.101 0.000 0.967 663 S CA 0.625 58.870 58.200 0.076 0.000 0.920 663 S CB -0.196 63.059 63.200 0.092 0.000 0.773 663 S HN 0.555 nan 8.310 nan 0.000 0.529 664 G N 1.712 110.579 108.800 0.111 0.000 2.721 664 G HA2 -0.145 3.815 3.960 0.000 0.000 0.462 664 G HA3 -0.145 3.815 3.960 0.000 0.000 0.462 664 G C 0.061 175.065 174.900 0.172 0.000 1.062 664 G CA -0.156 45.018 45.100 0.122 0.000 1.233 664 G HN 0.258 nan 8.290 nan 0.000 0.545 665 Q N -0.148 119.757 119.800 0.175 0.000 2.045 665 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 665 Q C 2.429 178.592 176.000 0.271 0.000 0.991 665 Q CA 2.013 57.957 55.803 0.235 0.000 0.851 665 Q CB -0.075 28.769 28.738 0.176 0.000 0.911 665 Q HN 0.689 nan 8.270 nan 0.000 0.418 666 E N 0.589 120.897 120.200 0.180 0.000 2.082 666 E HA -0.263 4.087 4.350 0.000 0.000 0.215 666 E C 1.773 178.518 176.600 0.241 0.000 1.048 666 E CA 1.750 58.251 56.400 0.168 0.000 0.869 666 E CB -0.336 29.425 29.700 0.102 0.000 0.773 666 E HN 0.452 nan 8.360 nan 0.000 0.466 667 D N -0.493 120.030 120.400 0.204 0.000 2.117 667 D HA -0.068 4.572 4.640 0.000 0.000 0.198 667 D C 1.824 178.273 176.300 0.248 0.000 0.982 667 D CA 1.161 55.281 54.000 0.200 0.000 0.828 667 D CB -0.122 40.768 40.800 0.149 0.000 0.967 667 D HN 0.169 nan 8.370 nan 0.000 0.464 668 A N 0.623 123.628 122.820 0.309 0.000 1.948 668 A HA -0.227 4.093 4.320 0.000 0.000 0.220 668 A C 2.072 179.914 177.584 0.430 0.000 1.177 668 A CA 1.205 53.480 52.037 0.397 0.000 0.636 668 A CB -0.957 18.326 19.000 0.471 0.000 0.815 668 A HN 0.287 nan 8.150 nan 0.000 0.449 669 F N 0.375 120.425 119.950 0.166 0.000 2.084 669 F HA -0.099 4.428 4.527 0.000 0.000 0.296 669 F C 2.377 178.176 175.800 -0.002 0.000 1.111 669 F CA 1.813 59.616 58.000 -0.328 0.000 1.224 669 F CB -0.357 38.496 39.000 -0.245 0.000 0.991 669 F HN 0.107 nan 8.300 nan 0.000 0.471 670 R N 0.104 120.708 120.500 0.173 0.000 2.103 670 R HA -0.168 4.172 4.340 0.000 0.000 0.242 670 R C 2.361 178.686 176.300 0.041 0.000 1.142 670 R CA 1.771 57.980 56.100 0.182 0.000 0.960 670 R CB -0.722 29.722 30.300 0.241 0.000 0.858 670 R HN 0.286 nan 8.270 nan 0.000 0.439 671 S N 0.070 115.819 115.700 0.081 0.000 2.343 671 S HA -0.204 4.266 4.470 0.000 0.000 0.219 671 S C 1.408 176.014 174.600 0.010 0.000 1.033 671 S CA 1.293 59.536 58.200 0.071 0.000 1.014 671 S CB -0.548 62.739 63.200 0.145 0.000 0.915 671 S HN 0.476 nan 8.310 nan 0.000 0.435 672 W N 2.558 123.774 121.300 -0.140 0.000 2.311 672 W HA -0.223 4.437 4.660 0.000 0.000 0.326 672 W C 2.623 178.960 176.519 -0.303 0.000 1.239 672 W CA 1.879 59.113 57.345 -0.185 0.000 1.258 672 W CB -1.006 28.322 29.460 -0.219 0.000 1.165 672 W HN 0.269 nan 8.180 nan 0.000 0.466 673 A N 0.003 122.491 122.820 -0.553 0.000 1.884 673 A HA -0.278 4.042 4.320 0.000 0.000 0.219 673 A C 2.070 179.300 177.584 -0.589 0.000 1.197 673 A CA 3.104 54.671 52.037 -0.783 0.000 0.637 673 A CB -1.446 17.000 19.000 -0.923 0.000 0.827 673 A HN 0.276 nan 8.150 nan 0.000 0.450 674 V N 0.200 119.852 119.914 -0.436 0.000 2.287 674 V HA -0.319 3.801 4.120 0.000 0.000 0.248 674 V C 2.818 178.786 176.094 -0.209 0.000 1.053 674 V CA 2.582 64.713 62.300 -0.281 0.000 1.027 674 V CB -0.862 30.879 31.823 -0.137 0.000 0.646 674 V HN 0.829 nan 8.190 nan 0.000 0.447 675 Q N 0.227 119.880 119.800 -0.245 0.000 2.079 675 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 675 Q C 2.225 178.033 176.000 -0.321 0.000 0.974 675 Q CA 2.621 58.289 55.803 -0.225 0.000 0.840 675 Q CB -0.966 27.671 28.738 -0.169 0.000 0.898 675 Q HN 0.503 nan 8.270 nan 0.000 0.430 676 T N -0.713 113.498 114.554 -0.573 0.000 3.035 676 T HA -0.060 4.290 4.350 0.000 0.000 0.268 676 T C 1.109 175.625 174.700 -0.307 0.000 1.109 676 T CA 1.030 62.745 62.100 -0.642 0.000 1.119 676 T CB -0.402 67.586 68.868 -1.467 0.000 0.900 676 T HN 0.406 nan 8.240 nan 0.000 0.503 677 F N 1.583 121.301 119.950 -0.388 0.000 2.179 677 F HA 0.300 4.827 4.527 0.000 0.000 0.292 677 F C 2.042 177.663 175.800 -0.298 0.000 1.089 677 F CA 0.960 58.745 58.000 -0.358 0.000 1.295 677 F CB -0.312 38.428 39.000 -0.433 0.000 1.041 677 F HN -0.031 nan 8.300 nan 0.000 0.487 678 K N 0.906 121.100 120.400 -0.344 0.000 2.209 678 K HA 0.023 4.343 4.320 0.000 0.000 0.204 678 K C 1.865 178.289 176.600 -0.295 0.000 1.048 678 K CA 1.236 57.309 56.287 -0.356 0.000 0.940 678 K CB -0.583 31.812 32.500 -0.174 0.000 0.729 678 K HN 0.289 nan 8.250 nan 0.000 0.451 679 A N -0.556 122.119 122.820 -0.242 0.000 2.123 679 A HA 0.230 4.551 4.320 0.000 0.000 0.214 679 A C 2.037 179.551 177.584 -0.116 0.000 1.152 679 A CA 1.081 53.020 52.037 -0.162 0.000 0.728 679 A CB -0.303 18.609 19.000 -0.147 0.000 0.814 679 A HN 0.316 nan 8.150 nan 0.000 0.464 680 A N -1.615 121.099 122.820 -0.178 0.000 2.030 680 A HA 0.060 4.380 4.320 0.000 0.000 0.215 680 A C 1.940 179.560 177.584 0.061 0.000 1.164 680 A CA 1.207 53.217 52.037 -0.045 0.000 0.697 680 A CB -0.723 18.167 19.000 -0.183 0.000 0.827 680 A HN 0.516 nan 8.150 nan 0.000 0.457 681 C N -1.084 118.078 119.300 -0.230 0.000 2.495 681 C HA 0.113 4.573 4.460 0.000 0.000 0.275 681 C C 2.464 177.414 174.990 -0.066 0.000 1.392 681 C CA 0.969 59.884 59.018 -0.173 0.000 1.766 681 C CB -0.535 26.919 27.740 -0.476 0.000 1.933 681 C HN 0.758 nan 8.230 nan 0.000 0.519 682 E N 1.345 121.495 120.200 -0.084 0.000 2.076 682 E HA -0.125 4.225 4.350 0.000 0.000 0.190 682 E C 2.090 178.659 176.600 -0.052 0.000 0.979 682 E CA 1.699 58.053 56.400 -0.075 0.000 0.807 682 E CB -0.052 29.593 29.700 -0.092 0.000 0.761 682 E HN 0.691 nan 8.360 nan 0.000 0.454 683 T N -2.082 112.455 114.554 -0.029 0.000 3.163 683 T HA -0.019 4.331 4.350 0.000 0.000 0.260 683 T C 0.707 175.176 174.700 -0.385 0.000 1.156 683 T CA 0.437 62.438 62.100 -0.164 0.000 1.072 683 T CB -0.186 68.584 68.868 -0.164 0.000 0.937 683 T HN 0.068 nan 8.240 nan 0.000 0.528 684 F N 1.085 121.030 119.950 -0.008 0.000 2.772 684 F HA 0.306 4.833 4.527 -0.000 0.000 0.316 684 F C -0.091 175.682 175.800 -0.044 0.000 1.114 684 F CA -1.220 56.788 58.000 0.013 0.000 1.191 684 F CB 0.234 39.301 39.000 0.112 0.000 1.065 684 F HN 0.017 nan 8.300 nan 0.000 0.534 685 D N 1.720 122.145 120.400 0.041 0.000 3.038 685 D HA -0.146 4.494 4.640 0.000 0.000 0.229 685 D C -0.437 175.846 176.300 -0.027 0.000 1.182 685 D CA 0.391 54.383 54.000 -0.012 0.000 0.852 685 D CB -0.569 40.218 40.800 -0.022 0.000 0.932 685 D HN -0.013 nan 8.370 nan 0.000 0.406 686 V N 3.669 123.546 119.914 -0.060 0.000 2.299 686 V HA 0.045 4.165 4.120 0.000 0.000 0.255 686 V C 1.182 177.218 176.094 -0.098 0.000 1.100 686 V CA -0.723 61.509 62.300 -0.113 0.000 0.938 686 V CB 0.569 32.286 31.823 -0.177 0.000 1.139 686 V HN 0.257 nan 8.190 nan 0.000 0.490 687 R N 3.393 123.847 120.500 -0.077 0.000 2.500 687 R HA -0.008 4.332 4.340 0.000 0.000 0.281 687 R C 0.883 177.148 176.300 -0.060 0.000 0.953 687 R CA 0.768 56.831 56.100 -0.060 0.000 1.108 687 R CB -0.886 29.389 30.300 -0.042 0.000 0.901 687 R HN 1.156 nan 8.270 nan 0.000 0.410 688 G N 2.808 111.566 108.800 -0.070 0.000 2.295 688 G HA2 -0.383 3.577 3.960 0.000 0.000 0.287 688 G HA3 -0.383 3.577 3.960 0.000 0.000 0.287 688 G C 0.811 175.650 174.900 -0.101 0.000 1.055 688 G CA 0.801 45.855 45.100 -0.078 0.000 0.922 688 G HN 0.872 nan 8.290 nan 0.000 0.503 689 K N -1.184 119.132 120.400 -0.139 0.000 2.211 689 K HA -0.045 4.275 4.320 0.000 0.000 0.203 689 K C 1.711 178.237 176.600 -0.123 0.000 1.050 689 K CA 1.392 57.601 56.287 -0.130 0.000 0.945 689 K CB 0.047 32.451 32.500 -0.160 0.000 0.732 689 K HN 0.480 nan 8.250 nan 0.000 0.451 690 Q N 0.153 119.823 119.800 -0.216 0.000 2.247 690 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 690 Q C 0.161 176.089 176.000 -0.120 0.000 0.896 690 Q CA 0.236 55.920 55.803 -0.199 0.000 0.950 690 Q CB 0.217 28.798 28.738 -0.261 0.000 1.054 690 Q HN 0.622 nan 8.270 nan 0.000 0.482 691 H N -1.337 117.729 119.070 -0.007 0.000 3.535 691 H HA 0.166 4.722 4.556 0.000 0.000 0.260 691 H C -0.085 175.247 175.328 0.007 0.000 1.173 691 H CA -0.616 55.431 56.048 -0.002 0.000 1.168 691 H CB 1.250 31.007 29.762 -0.008 0.000 1.568 691 H HN 0.075 nan 8.280 nan 0.000 0.602 692 I N 3.030 123.673 120.570 0.121 0.000 2.578 692 I HA -0.058 4.112 4.170 0.000 0.000 0.286 692 I C 0.640 176.808 176.117 0.084 0.000 1.126 692 I CA 0.692 62.048 61.300 0.094 0.000 1.380 692 I CB -0.006 38.066 38.000 0.120 0.000 1.408 692 I HN 0.352 nan 8.210 nan 0.000 0.532 693 Q N 6.538 126.372 119.800 0.057 0.000 2.354 693 Q HA 0.547 4.887 4.340 0.000 0.000 0.244 693 Q C -0.436 175.576 176.000 0.021 0.000 0.969 693 Q CA -0.333 55.495 55.803 0.041 0.000 0.885 693 Q CB 1.788 30.544 28.738 0.030 0.000 1.241 693 Q HN 0.686 nan 8.270 nan 0.000 0.461 694 I N -1.095 119.488 120.570 0.022 0.000 2.969 694 I HA 0.456 4.626 4.170 0.000 0.000 0.307 694 I C -2.440 173.718 176.117 0.069 0.000 1.149 694 I CA -3.086 58.223 61.300 0.014 0.000 1.008 694 I CB 1.797 39.773 38.000 -0.041 0.000 1.232 694 I HN 0.389 nan 8.210 nan 0.000 0.435 695 P HA -0.091 nan 4.420 nan 0.000 0.148 695 P C -0.749 176.591 177.300 0.065 0.000 0.993 695 P CA 0.711 63.864 63.100 0.088 0.000 1.195 695 P CB -0.506 31.259 31.700 0.108 0.000 1.599 696 K N 1.053 121.482 120.400 0.049 0.000 3.125 696 K HA -0.183 4.137 4.320 0.000 0.000 0.268 696 K C 0.383 177.019 176.600 0.060 0.000 1.078 696 K CA -0.035 56.274 56.287 0.037 0.000 0.775 696 K CB -1.337 31.171 32.500 0.013 0.000 1.253 696 K HN 0.284 nan 8.250 nan 0.000 0.486 697 L N -1.521 119.752 121.223 0.084 0.000 4.232 697 L HA -0.299 4.041 4.340 0.000 0.000 0.415 697 L C 0.192 177.174 176.870 0.187 0.000 1.168 697 L CA 2.243 57.145 54.840 0.102 0.000 0.966 697 L CB -1.821 40.281 42.059 0.072 0.000 2.052 697 L HN 0.617 nan 8.230 nan 0.000 0.887 698 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 698 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 698 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 698 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 698 Y HN 0.000 nan 8.280 nan 0.000 0.758