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_E DATA FIRST_RESID 511 DATA SEQUENCE REIPLKVLVK AVLFACMLMR KTMASRVRVT ILFATETGKS EALAWDLGAL DATA SEQUENCE FSCAFNPKVV CMDKYRLSCL EEERLLLVVT STFGNGDCPG NGEKLKKSLF DATA SEQUENCE MLKELNNKFR YAVFGLGSSM YPRFCAFAHD IDQKLSHLGA SQLTPMGEGD DATA SEQUENCE ELSGQEDAFR SWAVQTFKAA CETFDVRGKQ HIQIPKLYT 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 511 R HA 0.000 nan 4.340 nan 0.000 0.208 511 R C 0.000 176.298 176.300 -0.003 0.000 0.893 511 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 511 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 512 E N 1.259 121.457 120.200 -0.003 0.000 2.151 512 E HA 0.584 4.934 4.350 0.000 0.000 0.275 512 E C -1.242 175.356 176.600 -0.003 0.000 0.936 512 E CA -0.815 55.583 56.400 -0.003 0.000 0.777 512 E CB 1.071 30.769 29.700 -0.002 0.000 1.108 512 E HN 0.291 nan 8.360 nan 0.000 0.401 513 I N 6.914 127.482 120.570 -0.002 0.000 2.371 513 I HA 0.228 4.399 4.170 0.000 0.000 0.290 513 I C -1.818 174.298 176.117 -0.002 0.000 1.028 513 I CA -2.010 59.288 61.300 -0.002 0.000 1.345 513 I CB 0.816 38.815 38.000 -0.001 0.000 1.407 513 I HN 0.411 nan 8.210 nan 0.000 0.501 514 P HA 0.160 nan 4.420 nan 0.000 0.286 514 P C 0.712 178.012 177.300 0.000 0.000 1.261 514 P CA -0.652 62.447 63.100 -0.001 0.000 0.821 514 P CB 1.615 33.314 31.700 -0.002 0.000 1.013 515 L N 2.714 123.938 121.223 0.001 0.000 2.187 515 L HA -0.169 4.171 4.340 0.000 0.000 0.213 515 L C 1.811 178.684 176.870 0.004 0.000 1.100 515 L CA 2.127 56.969 54.840 0.003 0.000 0.765 515 L CB -0.632 41.429 42.059 0.003 0.000 0.904 515 L HN 0.555 nan 8.230 nan 0.000 0.437 516 K N -2.153 118.249 120.400 0.003 0.000 2.459 516 K HA -0.002 4.318 4.320 0.000 0.000 0.193 516 K C 1.521 178.122 176.600 0.002 0.000 1.030 516 K CA 0.551 56.840 56.287 0.003 0.000 1.026 516 K CB 0.130 32.631 32.500 0.002 0.000 0.809 516 K HN 0.163 nan 8.250 nan 0.000 0.504 517 V N 1.120 121.034 119.914 0.000 0.000 2.484 517 V HA -0.124 3.996 4.120 0.000 0.000 0.236 517 V C 2.028 178.123 176.094 0.002 0.000 1.062 517 V CA 0.645 62.943 62.300 -0.003 0.000 1.081 517 V CB -0.266 31.553 31.823 -0.007 0.000 0.751 517 V HN 0.267 nan 8.190 nan 0.000 0.484 518 L N 0.576 121.802 121.223 0.005 0.000 2.011 518 L HA -0.232 4.108 4.340 0.000 0.000 0.225 518 L C 2.349 179.231 176.870 0.020 0.000 1.084 518 L CA 2.263 57.110 54.840 0.012 0.000 0.791 518 L CB -0.970 41.096 42.059 0.010 0.000 0.898 518 L HN 0.126 nan 8.230 nan 0.000 0.440 519 V N 0.039 119.964 119.914 0.018 0.000 2.250 519 V HA -0.414 3.706 4.120 0.000 0.000 0.250 519 V C 2.668 178.782 176.094 0.033 0.000 1.060 519 V CA 2.595 64.909 62.300 0.023 0.000 1.030 519 V CB -0.670 31.163 31.823 0.017 0.000 0.643 519 V HN 0.573 nan 8.190 nan 0.000 0.445 520 K N -0.315 120.101 120.400 0.026 0.000 2.280 520 K HA -0.111 4.209 4.320 0.000 0.000 0.202 520 K C 2.118 178.750 176.600 0.054 0.000 1.047 520 K CA 1.249 57.556 56.287 0.033 0.000 0.942 520 K CB -0.300 32.208 32.500 0.012 0.000 0.739 520 K HN 0.548 nan 8.250 nan 0.000 0.457 521 A N 1.364 124.213 122.820 0.048 0.000 1.855 521 A HA -0.096 4.224 4.320 0.000 0.000 0.213 521 A C 2.335 180.006 177.584 0.145 0.000 1.195 521 A CA 1.346 53.429 52.037 0.077 0.000 0.610 521 A CB -0.806 18.221 19.000 0.045 0.000 0.837 521 A HN 0.186 nan 8.150 nan 0.000 0.444 522 V N -0.524 119.446 119.914 0.094 0.000 2.688 522 V HA -0.183 3.937 4.120 0.000 0.000 0.256 522 V C 2.025 178.170 176.094 0.086 0.000 1.084 522 V CA 2.069 64.418 62.300 0.083 0.000 1.103 522 V CB -0.638 31.215 31.823 0.049 0.000 0.688 522 V HN 0.515 nan 8.190 nan 0.000 0.480 523 L N -1.087 120.194 121.223 0.098 0.000 2.005 523 L HA -0.065 4.275 4.340 0.000 0.000 0.207 523 L C 2.416 179.363 176.870 0.129 0.000 1.072 523 L CA 2.550 57.445 54.840 0.090 0.000 0.744 523 L CB -0.555 41.556 42.059 0.085 0.000 0.895 523 L HN 0.461 nan 8.230 nan 0.000 0.433 524 F N 0.923 120.876 119.950 0.004 0.000 2.043 524 F HA -0.371 4.156 4.527 0.001 0.000 0.297 524 F C 2.411 178.214 175.800 0.004 0.000 1.118 524 F CA 1.917 59.919 58.000 0.004 0.000 1.202 524 F CB -0.836 38.166 39.000 0.003 0.000 0.965 524 F HN 0.170 nan 8.300 nan 0.000 0.482 525 A N -0.378 122.458 122.820 0.026 0.000 1.873 525 A HA -0.292 4.028 4.320 0.000 0.000 0.218 525 A C 2.431 179.938 177.584 -0.128 0.000 1.193 525 A CA 2.127 54.097 52.037 -0.111 0.000 0.629 525 A CB -1.736 17.279 19.000 0.025 0.000 0.826 525 A HN 0.637 nan 8.150 nan 0.000 0.447 526 C N -0.931 118.340 119.300 -0.048 0.000 2.413 526 C HA -0.163 4.297 4.460 0.000 0.000 0.276 526 C C 2.923 177.873 174.990 -0.067 0.000 1.248 526 C CA 1.421 60.416 59.018 -0.039 0.000 1.742 526 C CB -1.309 26.429 27.740 -0.003 0.000 2.017 526 C HN 0.650 nan 8.230 nan 0.000 0.481 527 M N 0.239 119.791 119.600 -0.081 0.000 2.082 527 M HA -0.207 4.273 4.480 0.000 0.000 0.258 527 M C 2.117 178.337 176.300 -0.134 0.000 1.069 527 M CA 1.933 57.181 55.300 -0.086 0.000 1.102 527 M CB -0.684 31.872 32.600 -0.073 0.000 1.336 527 M HN 0.396 nan 8.290 nan 0.000 0.404 528 L N -0.764 120.315 121.223 -0.240 0.000 2.046 528 L HA -0.220 4.121 4.340 0.000 0.000 0.208 528 L C 2.704 179.491 176.870 -0.138 0.000 1.077 528 L CA 0.863 55.562 54.840 -0.235 0.000 0.747 528 L CB -0.619 41.218 42.059 -0.371 0.000 0.896 528 L HN 0.378 nan 8.230 nan 0.000 0.432 529 M N -0.607 118.926 119.600 -0.112 0.000 2.229 529 M HA -0.156 4.325 4.480 0.000 0.000 0.264 529 M C 2.319 178.590 176.300 -0.047 0.000 1.063 529 M CA 1.435 56.695 55.300 -0.068 0.000 1.114 529 M CB -1.028 31.544 32.600 -0.046 0.000 1.387 529 M HN 0.174 nan 8.290 nan 0.000 0.420 530 R N -0.058 120.415 120.500 -0.046 0.000 2.081 530 R HA -0.149 4.191 4.340 0.000 0.000 0.235 530 R C 2.301 178.583 176.300 -0.029 0.000 1.131 530 R CA 1.206 57.289 56.100 -0.027 0.000 0.960 530 R CB 0.120 30.406 30.300 -0.023 0.000 0.856 530 R HN 0.138 nan 8.270 nan 0.000 0.436 531 K N -0.267 120.107 120.400 -0.044 0.000 1.967 531 K HA -0.115 4.206 4.320 0.000 0.000 0.212 531 K C 2.175 178.750 176.600 -0.041 0.000 1.044 531 K CA 2.095 58.357 56.287 -0.041 0.000 0.942 531 K CB -0.823 31.646 32.500 -0.052 0.000 0.726 531 K HN 0.354 nan 8.250 nan 0.000 0.440 532 T N -0.157 114.365 114.554 -0.053 0.000 2.822 532 T HA -0.219 4.131 4.350 0.000 0.000 0.270 532 T C 1.929 176.598 174.700 -0.050 0.000 1.064 532 T CA 1.576 63.644 62.100 -0.054 0.000 1.131 532 T CB -0.104 68.727 68.868 -0.062 0.000 0.858 532 T HN 0.000 nan 8.240 nan 0.000 0.483 533 M N 2.220 121.797 119.600 -0.038 0.000 2.086 533 M HA 0.307 4.787 4.480 0.000 0.000 0.261 533 M C 2.454 178.741 176.300 -0.022 0.000 1.067 533 M CA 1.472 56.757 55.300 -0.025 0.000 1.116 533 M CB -1.081 31.515 32.600 -0.007 0.000 1.348 533 M HN 0.396 nan 8.290 nan 0.000 0.407 534 A N -1.450 121.360 122.820 -0.016 0.000 2.259 534 A HA -0.010 4.311 4.320 0.000 0.000 0.212 534 A C 1.776 179.351 177.584 -0.016 0.000 1.178 534 A CA 1.479 53.511 52.037 -0.009 0.000 0.734 534 A CB -0.806 18.191 19.000 -0.006 0.000 0.774 534 A HN 0.506 nan 8.150 nan 0.000 0.481 535 S N -0.962 114.717 115.700 -0.034 0.000 2.568 535 S HA 0.262 4.733 4.470 0.000 0.000 0.232 535 S C 0.655 175.211 174.600 -0.073 0.000 0.975 535 S CA -0.290 57.883 58.200 -0.046 0.000 0.949 535 S CB 0.248 63.416 63.200 -0.054 0.000 0.829 535 S HN 0.618 nan 8.310 nan 0.000 0.479 536 R N 0.039 120.496 120.500 -0.072 0.000 3.018 536 R HA 0.658 4.999 4.340 0.000 0.000 0.243 536 R C -1.130 175.146 176.300 -0.040 0.000 1.315 536 R CA -0.825 55.200 56.100 -0.126 0.000 1.039 536 R CB 0.935 31.139 30.300 -0.159 0.000 1.315 536 R HN -0.024 nan 8.270 nan 0.000 0.492 537 V N 1.836 121.743 119.914 -0.011 0.000 2.439 537 V HA 0.341 4.461 4.120 0.000 0.000 0.282 537 V C 0.162 176.342 176.094 0.143 0.000 1.039 537 V CA -0.683 61.677 62.300 0.100 0.000 0.913 537 V CB 1.320 33.178 31.823 0.058 0.000 0.983 537 V HN 0.527 nan 8.190 nan 0.000 0.460 538 R N 3.274 123.821 120.500 0.079 0.000 2.272 538 R HA 0.333 4.673 4.340 0.000 0.000 0.334 538 R C -0.924 175.384 176.300 0.015 0.000 1.117 538 R CA -0.277 55.858 56.100 0.058 0.000 0.966 538 R CB 0.638 30.963 30.300 0.042 0.000 1.049 538 R HN 0.502 nan 8.270 nan 0.000 0.477 539 V N 3.961 123.880 119.914 0.009 0.000 2.334 539 V HA 0.081 4.201 4.120 0.000 0.000 0.267 539 V C 0.480 176.511 176.094 -0.106 0.000 1.040 539 V CA -0.315 61.936 62.300 -0.083 0.000 0.866 539 V CB 1.389 33.147 31.823 -0.108 0.000 1.019 539 V HN 0.687 nan 8.190 nan 0.000 0.468 540 T N 7.097 121.565 114.554 -0.143 0.000 2.884 540 T HA 0.529 4.880 4.350 0.000 0.000 0.298 540 T C -0.041 174.515 174.700 -0.240 0.000 0.998 540 T CA 0.200 62.197 62.100 -0.171 0.000 1.124 540 T CB 0.430 69.185 68.868 -0.188 0.000 0.931 540 T HN 0.397 nan 8.240 nan 0.000 0.531 541 I N 3.847 124.277 120.570 -0.232 0.000 2.410 541 I HA 0.363 4.533 4.170 0.000 0.000 0.286 541 I C -0.425 175.576 176.117 -0.194 0.000 1.009 541 I CA -0.657 60.504 61.300 -0.233 0.000 1.111 541 I CB 1.394 39.242 38.000 -0.254 0.000 1.262 541 I HN 0.326 nan 8.210 nan 0.000 0.443 542 L N 6.825 127.929 121.223 -0.198 0.000 2.322 542 L HA 0.573 4.914 4.340 0.000 0.000 0.279 542 L C -0.913 175.944 176.870 -0.022 0.000 1.036 542 L CA -0.746 53.982 54.840 -0.185 0.000 0.807 542 L CB 1.437 43.305 42.059 -0.318 0.000 1.226 542 L HN 0.488 nan 8.230 nan 0.000 0.433 543 F N 1.556 121.427 119.950 -0.131 0.000 2.574 543 F HA 0.852 5.380 4.527 0.000 0.000 0.313 543 F C -0.700 175.104 175.800 0.007 0.000 1.130 543 F CA -0.963 56.998 58.000 -0.064 0.000 0.936 543 F CB 1.193 40.142 39.000 -0.085 0.000 1.219 543 F HN 0.369 nan 8.300 nan 0.000 0.445 544 A N 2.496 125.359 122.820 0.071 0.000 2.340 544 A HA 0.898 5.219 4.320 0.000 0.000 0.331 544 A C -0.489 177.212 177.584 0.196 0.000 1.140 544 A CA -0.565 51.515 52.037 0.071 0.000 0.801 544 A CB 1.640 20.761 19.000 0.202 0.000 1.234 544 A HN 1.136 nan 8.150 nan 0.000 0.469 545 T N -0.418 114.225 114.554 0.148 0.000 2.827 545 T HA 0.440 4.790 4.350 0.000 0.000 0.328 545 T C -0.625 174.104 174.700 0.048 0.000 1.598 545 T CA -0.326 61.879 62.100 0.174 0.000 1.043 545 T CB 1.289 70.316 68.868 0.264 0.000 1.447 545 T HN 0.602 nan 8.240 nan 0.000 0.491 546 E N 0.715 120.937 120.200 0.035 0.000 2.441 546 E HA 0.169 4.519 4.350 0.000 0.000 0.207 546 E C 0.702 177.323 176.600 0.035 0.000 0.803 546 E CA 0.370 56.707 56.400 -0.105 0.000 1.240 546 E CB 0.732 30.117 29.700 -0.525 0.000 1.233 546 E HN 0.625 nan 8.360 nan 0.000 0.590 547 T N 0.071 114.710 114.554 0.141 0.000 3.215 547 T HA 0.291 4.641 4.350 0.000 0.000 0.271 547 T C 1.140 175.899 174.700 0.100 0.000 1.012 547 T CA 0.448 62.624 62.100 0.127 0.000 0.899 547 T CB 0.702 69.672 68.868 0.171 0.000 1.089 547 T HN 0.330 nan 8.240 nan 0.000 0.552 548 G N 2.579 111.441 108.800 0.104 0.000 2.284 548 G HA2 -0.416 3.544 3.960 0.000 0.000 0.268 548 G HA3 -0.416 3.544 3.960 0.000 0.000 0.268 548 G C 1.156 176.087 174.900 0.051 0.000 0.980 548 G CA 1.276 46.424 45.100 0.081 0.000 0.631 548 G HN 0.540 nan 8.290 nan 0.000 0.548 549 K N 0.372 120.807 120.400 0.058 0.000 2.026 549 K HA 0.026 4.346 4.320 0.000 0.000 0.208 549 K C 2.755 179.348 176.600 -0.013 0.000 1.048 549 K CA 1.515 57.811 56.287 0.015 0.000 0.929 549 K CB -0.329 32.192 32.500 0.034 0.000 0.713 549 K HN 0.319 nan 8.250 nan 0.000 0.439 550 S N 1.038 116.771 115.700 0.055 0.000 2.400 550 S HA -0.200 4.270 4.470 0.000 0.000 0.232 550 S C 1.980 176.591 174.600 0.019 0.000 1.025 550 S CA 1.445 59.683 58.200 0.065 0.000 0.993 550 S CB -0.124 63.175 63.200 0.165 0.000 0.808 550 S HN 0.383 nan 8.310 nan 0.000 0.478 551 E N 0.959 121.164 120.200 0.008 0.000 2.112 551 E HA -0.013 4.337 4.350 0.000 0.000 0.190 551 E C 2.051 178.544 176.600 -0.178 0.000 0.979 551 E CA 0.807 57.041 56.400 -0.277 0.000 0.814 551 E CB -0.227 29.328 29.700 -0.242 0.000 0.762 551 E HN 0.458 nan 8.360 nan 0.000 0.460 552 A N 0.937 123.705 122.820 -0.086 0.000 1.930 552 A HA -0.093 4.227 4.320 0.000 0.000 0.217 552 A C 2.147 179.660 177.584 -0.119 0.000 1.175 552 A CA 0.966 52.968 52.037 -0.060 0.000 0.627 552 A CB -0.556 18.404 19.000 -0.067 0.000 0.815 552 A HN 0.309 nan 8.150 nan 0.000 0.443 553 L N -0.805 120.260 121.223 -0.263 0.000 2.093 553 L HA -0.140 4.201 4.340 0.000 0.000 0.208 553 L C 3.051 179.756 176.870 -0.275 0.000 1.085 553 L CA 0.874 55.375 54.840 -0.566 0.000 0.755 553 L CB -0.585 40.889 42.059 -0.974 0.000 0.904 553 L HN 0.422 nan 8.230 nan 0.000 0.435 554 A N -0.355 122.359 122.820 -0.176 0.000 1.858 554 A HA -0.235 4.085 4.320 0.000 0.000 0.216 554 A C 2.096 179.587 177.584 -0.155 0.000 1.190 554 A CA 1.262 53.208 52.037 -0.152 0.000 0.617 554 A CB -0.949 17.895 19.000 -0.259 0.000 0.827 554 A HN 0.531 nan 8.150 nan 0.000 0.443 555 W N 0.554 121.756 121.300 -0.164 0.000 2.421 555 W HA -0.094 4.567 4.660 0.001 0.000 0.270 555 W C 1.105 177.609 176.519 -0.025 0.000 1.233 555 W CA 1.718 59.000 57.345 -0.105 0.000 1.226 555 W CB -0.489 28.885 29.460 -0.143 0.000 1.121 555 W HN 0.469 nan 8.180 nan 0.000 0.579 556 D N -0.430 120.077 120.400 0.179 0.000 2.194 556 D HA -0.124 4.516 4.640 0.000 0.000 0.204 556 D C 2.099 178.561 176.300 0.270 0.000 0.964 556 D CA 0.696 54.837 54.000 0.235 0.000 0.846 556 D CB -0.445 40.495 40.800 0.234 0.000 0.962 556 D HN -0.039 nan 8.370 nan 0.000 0.490 557 L N 0.495 121.857 121.223 0.232 0.000 2.027 557 L HA 0.082 4.422 4.340 0.000 0.000 0.206 557 L C 2.213 179.081 176.870 -0.004 0.000 1.074 557 L CA 1.861 56.776 54.840 0.124 0.000 0.745 557 L CB -1.018 41.093 42.059 0.086 0.000 0.898 557 L HN 0.101 nan 8.230 nan 0.000 0.433 558 G N -1.076 107.707 108.800 -0.028 0.000 2.442 558 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 558 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 558 G C 1.582 176.546 174.900 0.106 0.000 1.141 558 G CA 0.990 46.091 45.100 0.001 0.000 0.763 558 G HN 0.641 nan 8.290 nan 0.000 0.554 559 A N 0.689 123.583 122.820 0.124 0.000 1.845 559 A HA 0.040 4.360 4.320 0.000 0.000 0.215 559 A C 2.390 179.996 177.584 0.037 0.000 1.195 559 A CA 1.465 53.569 52.037 0.113 0.000 0.616 559 A CB -0.726 18.360 19.000 0.143 0.000 0.832 559 A HN 0.365 nan 8.150 nan 0.000 0.443 560 L N -1.876 119.328 121.223 -0.032 0.000 2.021 560 L HA -0.219 4.122 4.340 0.000 0.000 0.215 560 L C 2.267 178.922 176.870 -0.358 0.000 1.074 560 L CA 1.984 56.633 54.840 -0.318 0.000 0.760 560 L CB -0.344 41.370 42.059 -0.576 0.000 0.889 560 L HN 0.406 nan 8.230 nan 0.000 0.433 561 F N -0.428 119.350 119.950 -0.287 0.000 2.699 561 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 561 F C 2.581 178.441 175.800 0.099 0.000 1.154 561 F CA 0.698 58.685 58.000 -0.021 0.000 1.457 561 F CB -0.380 38.635 39.000 0.023 0.000 1.106 561 F HN 0.017 nan 8.300 nan 0.000 0.585 562 S N -1.681 114.103 115.700 0.140 0.000 2.481 562 S HA -0.132 4.338 4.470 0.000 0.000 0.231 562 S C 1.913 176.545 174.600 0.053 0.000 0.996 562 S CA 0.663 58.925 58.200 0.104 0.000 0.942 562 S CB -0.520 62.726 63.200 0.076 0.000 0.768 562 S HN 0.419 nan 8.310 nan 0.000 0.520 563 C N 1.056 120.358 119.300 0.002 0.000 2.525 563 C HA 0.466 4.927 4.460 0.000 0.000 0.279 563 C C 1.916 176.951 174.990 0.075 0.000 1.437 563 C CA 0.359 59.381 59.018 0.005 0.000 1.704 563 C CB -1.652 26.038 27.740 -0.084 0.000 1.672 563 C HN 0.651 nan 8.230 nan 0.000 0.582 564 A N -2.454 120.404 122.820 0.063 0.000 2.452 564 A HA 0.411 4.731 4.320 0.000 0.000 0.147 564 A C 0.073 177.353 177.584 -0.506 0.000 1.842 564 A CA -0.016 51.909 52.037 -0.188 0.000 1.336 564 A CB -0.060 18.804 19.000 -0.227 0.000 1.524 564 A HN 0.287 nan 8.150 nan 0.000 0.369 565 F N -0.085 119.839 119.950 -0.043 0.000 2.746 565 F HA 0.609 5.136 4.527 0.001 0.000 0.378 565 F C 0.447 176.248 175.800 0.002 0.000 1.165 565 F CA -1.057 56.913 58.000 -0.050 0.000 1.089 565 F CB 0.618 39.593 39.000 -0.043 0.000 1.439 565 F HN 0.019 nan 8.300 nan 0.000 0.516 566 N N 2.265 121.101 118.700 0.228 0.000 3.044 566 N HA 0.301 5.041 4.740 0.000 0.000 0.254 566 N C -2.949 172.634 175.510 0.122 0.000 1.253 566 N CA -2.467 50.660 53.050 0.128 0.000 0.944 566 N CB 0.142 38.674 38.487 0.075 0.000 1.217 566 N HN 0.066 nan 8.380 nan 0.000 0.498 567 P HA 0.136 nan 4.420 nan 0.000 0.271 567 P C -0.892 176.422 177.300 0.023 0.000 1.218 567 P CA -0.063 63.077 63.100 0.067 0.000 0.780 567 P CB 1.050 32.800 31.700 0.084 0.000 0.901 568 K N 2.456 122.836 120.400 -0.033 0.000 2.705 568 K HA 0.296 4.616 4.320 0.000 0.000 0.238 568 K C -1.319 175.207 176.600 -0.122 0.000 0.996 568 K CA -0.659 55.608 56.287 -0.033 0.000 1.007 568 K CB 0.912 33.414 32.500 0.003 0.000 1.206 568 K HN 0.107 nan 8.250 nan 0.000 0.488 569 V N 4.899 124.669 119.914 -0.239 0.000 2.397 569 V HA 0.155 4.275 4.120 0.000 0.000 0.262 569 V C -0.136 175.800 176.094 -0.264 0.000 1.047 569 V CA -0.265 61.759 62.300 -0.460 0.000 1.003 569 V CB 0.882 31.963 31.823 -1.236 0.000 1.037 569 V HN 0.444 nan 8.190 nan 0.000 0.480 570 V N 4.984 124.845 119.914 -0.090 0.000 2.715 570 V HA 0.376 4.496 4.120 0.000 0.000 0.310 570 V C 0.198 176.209 176.094 -0.139 0.000 1.054 570 V CA -0.723 61.579 62.300 0.003 0.000 0.928 570 V CB 2.116 33.942 31.823 0.004 0.000 1.007 570 V HN 0.949 nan 8.190 nan 0.000 0.437 571 C N 4.527 123.631 119.300 -0.327 0.000 2.604 571 C HA 0.277 4.738 4.460 0.000 0.000 0.396 571 C C 1.985 176.685 174.990 -0.484 0.000 1.282 571 C CA -0.159 58.230 59.018 -1.048 0.000 2.292 571 C CB 0.242 27.552 27.740 -0.718 0.000 2.633 571 C HN 0.990 nan 8.230 nan 0.000 0.620 572 M N 2.409 121.730 119.600 -0.464 0.000 2.080 572 M HA -0.106 4.374 4.480 0.000 0.000 0.260 572 M C 1.772 178.028 176.300 -0.074 0.000 1.068 572 M CA 2.186 57.381 55.300 -0.175 0.000 1.109 572 M CB -0.527 32.018 32.600 -0.091 0.000 1.342 572 M HN 0.898 nan 8.290 nan 0.000 0.405 573 D N -0.203 120.132 120.400 -0.108 0.000 2.420 573 D HA -0.148 4.492 4.640 0.000 0.000 0.233 573 D C 1.258 177.542 176.300 -0.028 0.000 1.017 573 D CA 0.952 54.920 54.000 -0.053 0.000 0.951 573 D CB -0.232 40.531 40.800 -0.061 0.000 0.877 573 D HN 0.243 nan 8.370 nan 0.000 0.528 574 K N -0.979 119.409 120.400 -0.019 0.000 2.462 574 K HA 0.026 4.346 4.320 0.000 0.000 0.201 574 K C 0.011 176.645 176.600 0.056 0.000 1.268 574 K CA -0.376 55.919 56.287 0.013 0.000 0.933 574 K CB -0.128 32.382 32.500 0.015 0.000 1.162 574 K HN 0.185 nan 8.250 nan 0.000 0.527 575 Y N 4.042 124.298 120.300 -0.073 0.000 2.632 575 Y HA -0.030 4.520 4.550 -0.000 0.000 0.329 575 Y C -0.098 175.776 175.900 -0.043 0.000 1.174 575 Y CA -0.187 57.876 58.100 -0.062 0.000 1.469 575 Y CB 0.450 38.861 38.460 -0.081 0.000 1.242 575 Y HN -0.172 nan 8.280 nan 0.000 0.540 576 R N 7.718 127.926 120.500 -0.486 0.000 2.207 576 R HA 0.130 4.470 4.340 0.000 0.000 0.334 576 R C 1.015 176.994 176.300 -0.534 0.000 1.013 576 R CA -0.615 55.262 56.100 -0.372 0.000 0.858 576 R CB 0.776 30.931 30.300 -0.242 0.000 1.094 576 R HN 0.863 nan 8.270 nan 0.000 0.457 577 L N 1.669 122.727 121.223 -0.275 0.000 2.151 577 L HA -0.356 3.984 4.340 0.000 0.000 0.219 577 L C 2.108 178.875 176.870 -0.171 0.000 1.083 577 L CA 2.537 57.278 54.840 -0.164 0.000 0.782 577 L CB -1.221 40.808 42.059 -0.051 0.000 0.891 577 L HN 0.660 nan 8.230 nan 0.000 0.439 578 S N -1.183 114.413 115.700 -0.173 0.000 2.372 578 S HA -0.263 4.207 4.470 0.000 0.000 0.227 578 S C 2.135 176.662 174.600 -0.121 0.000 1.044 578 S CA 1.629 59.759 58.200 -0.116 0.000 1.050 578 S CB -1.299 61.840 63.200 -0.102 0.000 0.901 578 S HN 0.495 nan 8.310 nan 0.000 0.447 579 C N 1.813 120.968 119.300 -0.242 0.000 2.403 579 C HA 0.005 4.465 4.460 0.000 0.000 0.279 579 C C 2.627 177.605 174.990 -0.020 0.000 1.269 579 C CA 0.608 59.523 59.018 -0.172 0.000 1.774 579 C CB -1.896 25.654 27.740 -0.316 0.000 1.993 579 C HN 0.591 nan 8.230 nan 0.000 0.496 580 L N 0.358 121.595 121.223 0.025 0.000 2.103 580 L HA -0.194 4.146 4.340 0.000 0.000 0.215 580 L C 1.513 178.536 176.870 0.256 0.000 1.080 580 L CA 1.320 56.292 54.840 0.221 0.000 0.764 580 L CB -0.459 41.763 42.059 0.272 0.000 0.890 580 L HN 0.294 nan 8.230 nan 0.000 0.435 581 E N -0.035 120.248 120.200 0.138 0.000 2.110 581 E HA -0.027 4.324 4.350 0.000 0.000 0.300 581 E C 0.609 177.268 176.600 0.098 0.000 1.278 581 E CA 0.147 56.623 56.400 0.125 0.000 1.365 581 E CB -0.101 29.640 29.700 0.067 0.000 1.283 581 E HN 0.505 nan 8.360 nan 0.000 0.490 582 E N 0.113 120.388 120.200 0.125 0.000 1.790 582 E HA -0.051 4.299 4.350 0.000 0.000 0.239 582 E C -0.088 176.564 176.600 0.087 0.000 1.072 582 E CA -0.327 56.124 56.400 0.086 0.000 1.530 582 E CB -0.356 29.372 29.700 0.046 0.000 4.031 582 E HN 0.077 nan 8.360 nan 0.000 0.911 583 E N 1.329 121.544 120.200 0.027 0.000 2.598 583 E HA -0.065 4.285 4.350 0.000 0.000 0.273 583 E C 0.581 177.194 176.600 0.020 0.000 1.029 583 E CA 1.078 57.401 56.400 -0.130 0.000 0.985 583 E CB 0.450 29.761 29.700 -0.648 0.000 0.988 583 E HN 0.317 nan 8.360 nan 0.000 0.460 584 R N 1.012 121.527 120.500 0.024 0.000 2.513 584 R HA 0.264 4.604 4.340 0.000 0.000 0.245 584 R C -0.494 175.969 176.300 0.272 0.000 0.908 584 R CA -0.315 55.918 56.100 0.220 0.000 1.023 584 R CB 0.662 31.110 30.300 0.247 0.000 1.338 584 R HN 0.288 nan 8.270 nan 0.000 0.575 585 L N 1.272 122.523 121.223 0.046 0.000 2.830 585 L HA 0.359 4.699 4.340 0.000 0.000 0.259 585 L C -1.940 174.850 176.870 -0.133 0.000 0.943 585 L CA -0.205 54.662 54.840 0.045 0.000 0.997 585 L CB 1.806 43.858 42.059 -0.013 0.000 1.427 585 L HN -0.102 nan 8.230 nan 0.000 0.456 586 L N 5.705 126.849 121.223 -0.131 0.000 2.296 586 L HA 0.621 4.962 4.340 0.000 0.000 0.286 586 L C -1.277 175.569 176.870 -0.040 0.000 1.023 586 L CA -0.580 54.133 54.840 -0.211 0.000 0.812 586 L CB 1.625 43.456 42.059 -0.380 0.000 1.223 586 L HN 0.657 nan 8.230 nan 0.000 0.421 587 L N 5.624 126.777 121.223 -0.117 0.000 2.365 587 L HA 0.662 5.002 4.340 0.000 0.000 0.273 587 L C -0.581 176.264 176.870 -0.040 0.000 1.000 587 L CA -0.883 53.938 54.840 -0.031 0.000 0.819 587 L CB 2.155 44.120 42.059 -0.157 0.000 1.284 587 L HN 0.344 nan 8.230 nan 0.000 0.418 588 V N 0.917 120.855 119.914 0.040 0.000 2.789 588 V HA 0.741 4.861 4.120 0.000 0.000 0.311 588 V C -0.609 175.497 176.094 0.020 0.000 1.073 588 V CA -0.746 61.545 62.300 -0.016 0.000 0.921 588 V CB 2.059 33.828 31.823 -0.091 0.000 1.009 588 V HN 0.400 nan 8.190 nan 0.000 0.426 589 V N 2.469 122.406 119.914 0.039 0.000 2.482 589 V HA 0.793 4.913 4.120 0.000 0.000 0.295 589 V C -0.099 176.049 176.094 0.091 0.000 1.026 589 V CA 0.041 62.390 62.300 0.082 0.000 0.856 589 V CB 1.349 33.234 31.823 0.103 0.000 1.001 589 V HN 1.200 nan 8.190 nan 0.000 0.424 590 T N 2.717 117.304 114.554 0.054 0.000 2.868 590 T HA 0.682 5.032 4.350 0.000 0.000 0.306 590 T C -0.532 174.234 174.700 0.110 0.000 1.224 590 T CA -0.080 62.090 62.100 0.117 0.000 1.012 590 T CB 2.055 70.998 68.868 0.126 0.000 1.221 590 T HN 0.898 nan 8.240 nan 0.000 0.499 591 S N 1.450 117.276 115.700 0.210 0.000 2.578 591 S HA 0.788 5.259 4.470 0.000 0.000 0.301 591 S C -0.436 174.315 174.600 0.251 0.000 1.091 591 S CA -0.678 57.624 58.200 0.171 0.000 1.032 591 S CB 1.593 64.950 63.200 0.263 0.000 1.064 591 S HN 0.714 nan 8.310 nan 0.000 0.508 592 T N 2.258 116.839 114.554 0.044 0.000 2.859 592 T HA 0.692 5.042 4.350 0.000 0.000 0.281 592 T C -1.222 173.359 174.700 -0.198 0.000 1.005 592 T CA -0.176 61.967 62.100 0.071 0.000 1.025 592 T CB 0.273 69.155 68.868 0.023 0.000 0.977 592 T HN 0.512 nan 8.240 nan 0.000 0.458 593 F N 0.236 120.117 119.950 -0.115 0.000 2.603 593 F HA 0.627 5.154 4.527 0.000 0.000 0.317 593 F C 1.321 177.021 175.800 -0.166 0.000 1.066 593 F CA 0.005 57.901 58.000 -0.173 0.000 0.941 593 F CB 1.469 40.392 39.000 -0.128 0.000 1.291 593 F HN 0.791 nan 8.300 nan 0.000 0.472 594 G N 2.204 110.989 108.800 -0.025 0.000 3.024 594 G HA2 -0.379 3.581 3.960 0.000 0.000 0.339 594 G HA3 -0.379 3.581 3.960 0.000 0.000 0.339 594 G C -0.217 174.675 174.900 -0.013 0.000 1.200 594 G CA 0.856 45.953 45.100 -0.005 0.000 0.968 594 G HN 0.725 nan 8.290 nan 0.000 0.593 595 N N 1.581 120.283 118.700 0.003 0.000 2.804 595 N HA 0.529 5.270 4.740 0.000 0.000 0.251 595 N C 0.457 175.971 175.510 0.007 0.000 1.250 595 N CA 0.802 53.861 53.050 0.014 0.000 0.820 595 N CB 1.094 39.590 38.487 0.015 0.000 1.156 595 N HN 1.745 nan 8.380 nan 0.000 0.512 596 G N 0.959 109.771 108.800 0.020 0.000 2.390 596 G HA2 -0.309 3.651 3.960 0.000 0.000 0.299 596 G HA3 -0.309 3.651 3.960 0.000 0.000 0.299 596 G C -0.447 174.470 174.900 0.027 0.000 1.002 596 G CA 0.370 45.500 45.100 0.050 0.000 0.979 596 G HN 0.599 nan 8.290 nan 0.000 0.513 597 D N -0.573 119.822 120.400 -0.008 0.000 2.163 597 D HA 0.547 5.187 4.640 0.000 0.000 0.248 597 D C 1.367 177.554 176.300 -0.190 0.000 1.035 597 D CA -0.120 53.819 54.000 -0.102 0.000 0.872 597 D CB 0.704 41.469 40.800 -0.057 0.000 1.183 597 D HN 0.564 nan 8.370 nan 0.000 0.445 598 C N 2.736 121.675 119.300 -0.603 0.000 2.657 598 C HA 0.570 5.031 4.460 0.000 0.000 0.404 598 C C -1.885 172.899 174.990 -0.343 0.000 1.291 598 C CA -1.354 57.069 59.018 -0.992 0.000 2.218 598 C CB 0.018 26.794 27.740 -1.608 0.000 2.687 598 C HN 0.497 nan 8.230 nan 0.000 0.634 599 P HA 0.194 nan 4.420 nan 0.000 0.281 599 P C 1.194 178.349 177.300 -0.242 0.000 1.274 599 P CA 0.639 63.620 63.100 -0.199 0.000 0.794 599 P CB 0.082 31.741 31.700 -0.067 0.000 1.201 600 G N 0.602 109.246 108.800 -0.260 0.000 2.484 600 G HA2 -0.238 3.723 3.960 0.000 0.000 0.215 600 G HA3 -0.238 3.723 3.960 0.000 0.000 0.215 600 G C 0.667 175.488 174.900 -0.132 0.000 1.219 600 G CA 0.849 45.838 45.100 -0.186 0.000 0.791 600 G HN 0.693 nan 8.290 nan 0.000 0.550 601 N N 1.100 119.737 118.700 -0.105 0.000 2.581 601 N HA 0.328 5.068 4.740 0.000 0.000 0.230 601 N C 1.047 176.509 175.510 -0.079 0.000 1.310 601 N CA 0.775 53.775 53.050 -0.084 0.000 0.886 601 N CB 0.218 38.659 38.487 -0.077 0.000 1.205 601 N HN 0.259 nan 8.380 nan 0.000 0.488 602 G N -0.754 107.994 108.800 -0.086 0.000 2.695 602 G HA2 0.022 3.982 3.960 0.000 0.000 0.205 602 G HA3 0.022 3.982 3.960 0.000 0.000 0.205 602 G C 0.976 175.835 174.900 -0.068 0.000 1.068 602 G CA -0.263 44.810 45.100 -0.045 0.000 0.842 602 G HN 0.254 nan 8.290 nan 0.000 0.628 603 E N 0.983 121.115 120.200 -0.115 0.000 2.012 603 E HA -0.250 4.100 4.350 0.000 0.000 0.211 603 E C 2.056 178.645 176.600 -0.019 0.000 1.029 603 E CA 1.400 57.746 56.400 -0.090 0.000 0.867 603 E CB -0.201 29.447 29.700 -0.086 0.000 0.790 603 E HN 0.287 nan 8.360 nan 0.000 0.482 604 K N 0.363 120.753 120.400 -0.016 0.000 2.277 604 K HA -0.266 4.054 4.320 0.000 0.000 0.206 604 K C 2.048 178.670 176.600 0.036 0.000 1.044 604 K CA 1.327 57.617 56.287 0.005 0.000 0.932 604 K CB -0.091 32.406 32.500 -0.005 0.000 0.726 604 K HN 0.036 nan 8.250 nan 0.000 0.473 605 L N 0.752 122.011 121.223 0.060 0.000 2.189 605 L HA 0.003 4.343 4.340 0.000 0.000 0.199 605 L C 2.245 179.215 176.870 0.165 0.000 1.074 605 L CA 1.500 56.403 54.840 0.105 0.000 0.783 605 L CB -0.499 41.630 42.059 0.117 0.000 0.955 605 L HN 0.019 nan 8.230 nan 0.000 0.460 606 K N -0.271 120.275 120.400 0.243 0.000 2.160 606 K HA -0.270 4.051 4.320 0.000 0.000 0.206 606 K C 1.813 178.625 176.600 0.353 0.000 1.047 606 K CA 1.506 58.052 56.287 0.432 0.000 0.930 606 K CB -0.031 32.716 32.500 0.412 0.000 0.720 606 K HN -0.018 nan 8.250 nan 0.000 0.450 607 K N 0.051 120.555 120.400 0.173 0.000 2.585 607 K HA 0.008 4.328 4.320 0.000 0.000 0.194 607 K C 0.672 177.344 176.600 0.120 0.000 1.037 607 K CA 0.818 57.175 56.287 0.116 0.000 0.964 607 K CB 0.222 32.753 32.500 0.052 0.000 0.787 607 K HN 0.158 nan 8.250 nan 0.000 0.488 608 S N -1.376 114.409 115.700 0.141 0.000 3.472 608 S HA 0.119 4.589 4.470 0.000 0.000 0.247 608 S C 1.242 175.894 174.600 0.087 0.000 1.084 608 S CA -0.273 57.984 58.200 0.096 0.000 0.795 608 S CB -0.478 62.757 63.200 0.057 0.000 0.892 608 S HN 0.200 nan 8.310 nan 0.000 0.513 609 L N 0.895 122.149 121.223 0.052 0.000 2.123 609 L HA -0.240 4.100 4.340 0.000 0.000 0.217 609 L C 1.690 178.441 176.870 -0.198 0.000 1.081 609 L CA 1.945 56.723 54.840 -0.102 0.000 0.772 609 L CB -0.257 41.675 42.059 -0.212 0.000 0.890 609 L HN 0.295 nan 8.230 nan 0.000 0.437 610 F N -1.364 118.616 119.950 0.050 0.000 2.317 610 F HA -0.096 4.430 4.527 -0.001 0.000 0.293 610 F C 2.369 178.193 175.800 0.039 0.000 1.085 610 F CA 0.556 58.584 58.000 0.047 0.000 1.390 610 F CB -0.331 38.705 39.000 0.060 0.000 1.077 610 F HN 0.014 nan 8.300 nan 0.000 0.517 611 M N -0.064 119.661 119.600 0.208 0.000 2.446 611 M HA -0.023 4.457 4.480 0.000 0.000 0.263 611 M C 0.619 176.966 176.300 0.077 0.000 1.066 611 M CA 0.606 55.980 55.300 0.122 0.000 1.087 611 M CB -1.443 31.212 32.600 0.092 0.000 1.406 611 M HN 0.040 nan 8.290 nan 0.000 0.459 612 L N 1.823 123.081 121.223 0.058 0.000 2.453 612 L HA 0.180 4.520 4.340 0.000 0.000 0.272 612 L C 1.294 178.178 176.870 0.024 0.000 1.182 612 L CA 0.846 55.700 54.840 0.023 0.000 0.858 612 L CB 0.597 42.652 42.059 -0.008 0.000 1.120 612 L HN 0.291 nan 8.230 nan 0.000 0.474 613 K N 2.612 123.023 120.400 0.017 0.000 2.436 613 K HA 0.544 4.865 4.320 0.000 0.000 0.198 613 K C 0.590 177.192 176.600 0.005 0.000 1.174 613 K CA 0.824 57.121 56.287 0.017 0.000 0.951 613 K CB -0.466 32.045 32.500 0.019 0.000 1.040 613 K HN 0.736 nan 8.250 nan 0.000 0.536 614 E N -1.182 119.018 120.200 -0.001 0.000 2.244 614 E HA 0.823 5.173 4.350 0.000 0.000 0.266 614 E C -0.527 176.064 176.600 -0.015 0.000 0.914 614 E CA -0.281 56.114 56.400 -0.007 0.000 0.794 614 E CB 1.395 31.094 29.700 -0.002 0.000 1.210 614 E HN 1.463 nan 8.360 nan 0.000 0.414 615 L N 2.065 123.273 121.223 -0.025 0.000 2.564 615 L HA 0.384 4.724 4.340 0.000 0.000 0.259 615 L C 0.535 177.380 176.870 -0.041 0.000 1.101 615 L CA -0.662 54.156 54.840 -0.037 0.000 0.900 615 L CB 0.040 42.049 42.059 -0.084 0.000 1.110 615 L HN 0.601 nan 8.230 nan 0.000 0.468 616 N N 0.897 119.590 118.700 -0.012 0.000 2.025 616 N HA -0.135 4.605 4.740 0.000 0.000 0.194 616 N C 0.971 176.476 175.510 -0.008 0.000 1.044 616 N CA 2.017 55.064 53.050 -0.006 0.000 0.851 616 N CB 0.096 38.589 38.487 0.010 0.000 1.036 616 N HN 0.884 nan 8.380 nan 0.000 0.422 617 N N 2.636 121.349 118.700 0.022 0.000 2.416 617 N HA -0.057 4.683 4.740 0.000 0.000 0.271 617 N C -0.710 174.770 175.510 -0.050 0.000 1.245 617 N CA 0.100 53.181 53.050 0.052 0.000 0.940 617 N CB 0.316 38.898 38.487 0.158 0.000 1.175 617 N HN -0.107 nan 8.380 nan 0.000 0.483 618 K N 4.964 125.320 120.400 -0.073 0.000 3.006 618 K HA 0.081 4.401 4.320 0.000 0.000 0.262 618 K C -0.164 176.356 176.600 -0.134 0.000 1.289 618 K CA -0.320 55.858 56.287 -0.181 0.000 1.245 618 K CB -1.119 31.324 32.500 -0.096 0.000 1.614 618 K HN 0.509 nan 8.250 nan 0.000 0.322 619 F N -0.225 119.774 119.950 0.081 0.000 2.532 619 F HA 0.250 4.778 4.527 0.002 0.000 0.323 619 F C 0.741 176.634 175.800 0.154 0.000 1.234 619 F CA -0.787 57.278 58.000 0.109 0.000 1.323 619 F CB 0.321 39.391 39.000 0.116 0.000 1.183 619 F HN -0.074 nan 8.300 nan 0.000 0.589 620 R N 0.688 121.526 120.500 0.563 0.000 2.546 620 R HA 0.461 4.801 4.340 0.000 0.000 0.266 620 R C -1.247 175.420 176.300 0.611 0.000 1.086 620 R CA -0.494 55.854 56.100 0.414 0.000 1.160 620 R CB 1.256 31.703 30.300 0.244 0.000 1.138 620 R HN 0.984 nan 8.270 nan 0.000 0.567 621 Y N -3.504 116.938 120.300 0.237 0.000 2.687 621 Y HA 0.606 5.155 4.550 -0.001 0.000 0.338 621 Y C -2.085 173.897 175.900 0.137 0.000 1.189 621 Y CA -1.238 56.974 58.100 0.187 0.000 1.097 621 Y CB 0.704 39.323 38.460 0.264 0.000 1.342 621 Y HN 0.729 nan 8.280 nan 0.000 0.461 622 A N 1.436 124.377 122.820 0.201 0.000 2.566 622 A HA 0.940 5.260 4.320 0.000 0.000 0.292 622 A C -2.000 175.846 177.584 0.437 0.000 1.112 622 A CA -0.760 51.420 52.037 0.240 0.000 0.707 622 A CB 1.868 21.016 19.000 0.246 0.000 1.302 622 A HN 1.221 nan 8.150 nan 0.000 0.409 623 V N 0.146 120.317 119.914 0.428 0.000 3.012 623 V HA 0.678 4.798 4.120 0.000 0.000 0.307 623 V C -1.563 174.374 176.094 -0.260 0.000 1.166 623 V CA -0.355 62.022 62.300 0.129 0.000 0.974 623 V CB 2.005 33.846 31.823 0.030 0.000 1.040 623 V HN 0.945 nan 8.190 nan 0.000 0.428 624 F N 1.744 121.321 119.950 -0.621 0.000 2.573 624 F HA 0.820 5.347 4.527 0.001 0.000 0.316 624 F C 0.211 175.728 175.800 -0.472 0.000 1.148 624 F CA -0.184 57.289 58.000 -0.878 0.000 0.940 624 F CB 1.951 40.127 39.000 -1.372 0.000 1.214 624 F HN 0.647 nan 8.300 nan 0.000 0.448 625 G N 5.437 113.721 108.800 -0.859 0.000 2.448 625 G HA2 0.656 4.617 3.960 0.000 0.000 0.324 625 G HA3 0.656 4.617 3.960 0.000 0.000 0.324 625 G C -2.065 172.507 174.900 -0.547 0.000 1.203 625 G CA -0.739 44.037 45.100 -0.541 0.000 0.954 625 G HN 0.527 nan 8.290 nan 0.000 0.480 626 L N 0.802 121.881 121.223 -0.240 0.000 2.334 626 L HA 0.917 5.257 4.340 0.000 0.000 0.276 626 L C 0.804 177.581 176.870 -0.155 0.000 1.014 626 L CA 0.224 54.980 54.840 -0.139 0.000 0.815 626 L CB 1.959 44.026 42.059 0.015 0.000 1.268 626 L HN 0.932 nan 8.230 nan 0.000 0.428 627 G N 0.094 108.846 108.800 -0.080 0.000 2.428 627 G HA2 0.490 4.450 3.960 0.000 0.000 0.305 627 G HA3 0.490 4.450 3.960 0.000 0.000 0.305 627 G C -1.812 173.251 174.900 0.272 0.000 1.260 627 G CA -0.331 44.774 45.100 0.008 0.000 0.853 627 G HN 0.505 nan 8.290 nan 0.000 0.480 628 S N -1.119 114.820 115.700 0.398 0.000 2.571 628 S HA 0.525 4.995 4.470 0.000 0.000 0.284 628 S C 1.282 175.951 174.600 0.116 0.000 1.128 628 S CA 0.564 58.949 58.200 0.310 0.000 0.970 628 S CB 1.508 64.885 63.200 0.296 0.000 1.039 628 S HN 1.658 nan 8.310 nan 0.000 0.485 629 S N 4.955 120.453 115.700 -0.337 0.000 2.469 629 S HA -0.142 4.329 4.470 0.000 0.000 0.238 629 S C 1.886 176.321 174.600 -0.275 0.000 0.998 629 S CA 0.961 58.777 58.200 -0.641 0.000 0.957 629 S CB -0.557 62.279 63.200 -0.607 0.000 0.764 629 S HN 0.827 nan 8.310 nan 0.000 0.514 630 M N 0.257 119.753 119.600 -0.173 0.000 2.202 630 M HA -0.036 4.445 4.480 0.000 0.000 0.262 630 M C -0.436 175.658 176.300 -0.344 0.000 1.063 630 M CA 1.241 56.377 55.300 -0.275 0.000 1.097 630 M CB -0.143 32.230 32.600 -0.379 0.000 1.382 630 M HN 0.327 nan 8.290 nan 0.000 0.413 631 Y N -0.205 120.057 120.300 -0.063 0.000 2.335 631 Y HA 0.282 4.832 4.550 -0.000 0.000 0.323 631 Y C -1.591 174.306 175.900 -0.006 0.000 1.224 631 Y CA -2.247 55.842 58.100 -0.019 0.000 1.241 631 Y CB -0.215 38.252 38.460 0.012 0.000 1.235 631 Y HN 0.042 nan 8.280 nan 0.000 0.492 632 P HA -0.104 nan 4.420 nan 0.000 0.210 632 P C -0.251 177.135 177.300 0.143 0.000 1.191 632 P CA 1.442 64.605 63.100 0.106 0.000 0.917 632 P CB 0.204 31.955 31.700 0.086 0.000 0.778 633 R N -0.130 120.462 120.500 0.153 0.000 3.641 633 R HA 0.115 4.456 4.340 0.000 0.000 0.189 633 R C -0.176 176.256 176.300 0.220 0.000 1.706 633 R CA -0.437 55.751 56.100 0.147 0.000 1.311 633 R CB -1.360 28.999 30.300 0.098 0.000 1.330 633 R HN 0.107 nan 8.270 nan 0.000 0.727 634 F N 1.630 121.614 119.950 0.057 0.000 2.590 634 F HA -0.084 4.442 4.527 -0.001 0.000 0.389 634 F C 0.699 176.537 175.800 0.062 0.000 1.049 634 F CA -0.611 57.419 58.000 0.051 0.000 1.199 634 F CB 0.047 39.075 39.000 0.046 0.000 1.058 634 F HN 0.585 nan 8.300 nan 0.000 0.556 635 C N 5.122 124.288 119.300 -0.224 0.000 3.563 635 C HA -0.176 4.284 4.460 0.000 0.000 0.284 635 C C 1.800 176.752 174.990 -0.064 0.000 1.356 635 C CA 0.446 59.276 59.018 -0.314 0.000 2.166 635 C CB -3.019 24.315 27.740 -0.676 0.000 1.399 635 C HN 0.992 nan 8.230 nan 0.000 0.583 636 A N 0.072 122.920 122.820 0.048 0.000 1.897 636 A HA -0.025 4.296 4.320 0.000 0.000 0.215 636 A C 1.570 179.252 177.584 0.163 0.000 1.181 636 A CA 1.699 53.807 52.037 0.119 0.000 0.620 636 A CB -0.471 18.592 19.000 0.105 0.000 0.821 636 A HN 0.783 nan 8.150 nan 0.000 0.443 637 F N 1.179 121.127 119.950 -0.003 0.000 2.293 637 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 637 F C 2.321 178.134 175.800 0.022 0.000 1.086 637 F CA 0.552 58.567 58.000 0.025 0.000 1.375 637 F CB -0.478 38.540 39.000 0.029 0.000 1.045 637 F HN 0.241 nan 8.300 nan 0.000 0.516 638 A N -0.706 121.998 122.820 -0.193 0.000 1.898 638 A HA -0.149 4.171 4.320 0.000 0.000 0.214 638 A C 2.159 179.569 177.584 -0.290 0.000 1.183 638 A CA 1.377 53.198 52.037 -0.360 0.000 0.622 638 A CB -1.129 17.630 19.000 -0.401 0.000 0.824 638 A HN 0.481 nan 8.150 nan 0.000 0.444 639 H N -0.073 118.913 119.070 -0.140 0.000 2.456 639 H HA -0.095 4.462 4.556 0.002 0.000 0.296 639 H C 1.456 176.764 175.328 -0.034 0.000 1.079 639 H CA 1.732 57.731 56.048 -0.082 0.000 1.322 639 H CB -0.072 29.657 29.762 -0.055 0.000 1.388 639 H HN 0.508 nan 8.280 nan 0.000 0.538 640 D N 0.305 120.779 120.400 0.124 0.000 2.077 640 D HA -0.112 4.528 4.640 0.000 0.000 0.196 640 D C 2.248 178.672 176.300 0.206 0.000 0.986 640 D CA 1.227 55.371 54.000 0.241 0.000 0.829 640 D CB -0.269 40.732 40.800 0.336 0.000 0.983 640 D HN 0.412 nan 8.370 nan 0.000 0.453 641 I N -0.491 120.071 120.570 -0.014 0.000 2.454 641 I HA -0.127 4.043 4.170 0.000 0.000 0.254 641 I C 1.520 177.476 176.117 -0.267 0.000 1.156 641 I CA 1.424 62.561 61.300 -0.272 0.000 1.433 641 I CB -0.649 37.075 38.000 -0.461 0.000 1.082 641 I HN -0.153 nan 8.210 nan 0.000 0.432 642 D N -0.306 119.999 120.400 -0.158 0.000 2.277 642 D HA -0.143 4.497 4.640 0.000 0.000 0.208 642 D C 2.036 178.302 176.300 -0.056 0.000 0.962 642 D CA 0.905 54.875 54.000 -0.050 0.000 0.865 642 D CB 0.124 40.923 40.800 -0.001 0.000 0.939 642 D HN 0.375 nan 8.370 nan 0.000 0.510 643 Q N 0.066 119.799 119.800 -0.111 0.000 2.084 643 Q HA 0.066 4.406 4.340 0.000 0.000 0.194 643 Q C 1.805 177.497 176.000 -0.514 0.000 0.969 643 Q CA 1.098 56.743 55.803 -0.263 0.000 0.829 643 Q CB -0.285 28.359 28.738 -0.157 0.000 0.904 643 Q HN 0.023 nan 8.270 nan 0.000 0.464 644 K N 0.256 120.448 120.400 -0.345 0.000 2.218 644 K HA -0.109 4.211 4.320 0.000 0.000 0.205 644 K C 1.709 178.118 176.600 -0.318 0.000 1.046 644 K CA 1.104 57.195 56.287 -0.327 0.000 0.933 644 K CB -0.410 31.751 32.500 -0.565 0.000 0.728 644 K HN 0.200 nan 8.250 nan 0.000 0.454 645 L N -0.576 120.411 121.223 -0.394 0.000 2.005 645 L HA -0.159 4.181 4.340 0.000 0.000 0.207 645 L C 2.473 179.179 176.870 -0.272 0.000 1.072 645 L CA 1.590 56.153 54.840 -0.461 0.000 0.744 645 L CB -0.760 40.735 42.059 -0.940 0.000 0.895 645 L HN 0.264 nan 8.230 nan 0.000 0.433 646 S N -0.881 114.738 115.700 -0.135 0.000 2.359 646 S HA -0.262 4.208 4.470 0.000 0.000 0.224 646 S C 1.841 176.494 174.600 0.089 0.000 1.035 646 S CA 1.495 59.731 58.200 0.060 0.000 1.018 646 S CB -0.435 62.823 63.200 0.097 0.000 0.876 646 S HN 0.508 nan 8.310 nan 0.000 0.448 647 H N -0.234 118.828 119.070 -0.012 0.000 2.489 647 H HA 0.057 4.615 4.556 0.003 0.000 0.293 647 H C 1.246 176.549 175.328 -0.042 0.000 1.066 647 H CA 0.845 56.885 56.048 -0.013 0.000 1.305 647 H CB -0.037 29.726 29.762 0.001 0.000 1.386 647 H HN 0.309 nan 8.280 nan 0.000 0.551 648 L N 0.260 121.498 121.223 0.025 0.000 2.653 648 L HA 0.161 4.501 4.340 0.000 0.000 0.232 648 L C 1.016 177.836 176.870 -0.084 0.000 1.169 648 L CA 0.028 54.839 54.840 -0.049 0.000 0.951 648 L CB 0.375 42.365 42.059 -0.116 0.000 1.181 648 L HN 0.406 nan 8.230 nan 0.000 0.460 649 G N 0.519 109.295 108.800 -0.040 0.000 2.246 649 G HA2 -0.225 3.735 3.960 0.000 0.000 0.273 649 G HA3 -0.225 3.735 3.960 0.000 0.000 0.273 649 G C 0.187 175.033 174.900 -0.090 0.000 1.055 649 G CA 0.218 45.289 45.100 -0.048 0.000 0.851 649 G HN 0.517 nan 8.290 nan 0.000 0.500 650 A N -0.381 122.395 122.820 -0.074 0.000 2.311 650 A HA 0.917 5.237 4.320 0.000 0.000 0.334 650 A C 0.586 178.266 177.584 0.161 0.000 1.139 650 A CA 0.412 52.417 52.037 -0.054 0.000 0.830 650 A CB 1.172 20.062 19.000 -0.183 0.000 1.234 650 A HN 1.760 nan 8.150 nan 0.000 0.483 651 S N 0.894 116.667 115.700 0.122 0.000 2.429 651 S HA 0.390 4.861 4.470 0.000 0.000 0.302 651 S C -0.248 174.234 174.600 -0.197 0.000 1.115 651 S CA -0.589 57.618 58.200 0.013 0.000 1.095 651 S CB 1.027 64.219 63.200 -0.015 0.000 0.987 651 S HN 0.748 nan 8.310 nan 0.000 0.474 652 Q N 4.185 123.767 119.800 -0.363 0.000 2.325 652 Q HA 0.107 4.447 4.340 0.000 0.000 0.256 652 Q C 0.750 176.551 176.000 -0.333 0.000 1.142 652 Q CA -0.568 54.822 55.803 -0.688 0.000 0.902 652 Q CB 0.340 28.827 28.738 -0.419 0.000 1.350 652 Q HN 0.833 nan 8.270 nan 0.000 0.449 653 L N 3.552 124.598 121.223 -0.295 0.000 2.013 653 L HA -0.065 4.276 4.340 0.000 0.000 0.212 653 L C 0.671 177.475 176.870 -0.109 0.000 1.073 653 L CA 2.105 56.866 54.840 -0.131 0.000 0.753 653 L CB -0.473 41.547 42.059 -0.064 0.000 0.890 653 L HN 0.750 nan 8.230 nan 0.000 0.432 654 T N -0.844 113.650 114.554 -0.099 0.000 2.923 654 T HA 0.470 4.820 4.350 0.000 0.000 0.311 654 T C -2.666 172.077 174.700 0.072 0.000 1.183 654 T CA -1.381 60.703 62.100 -0.027 0.000 1.020 654 T CB 1.908 70.725 68.868 -0.085 0.000 1.165 654 T HN -0.192 nan 8.240 nan 0.000 0.482 655 P HA 0.069 nan 4.420 nan 0.000 0.267 655 P C -0.380 177.049 177.300 0.215 0.000 1.195 655 P CA 0.034 63.210 63.100 0.128 0.000 0.773 655 P CB 0.234 32.006 31.700 0.119 0.000 0.837 656 M N 2.442 122.101 119.600 0.098 0.000 2.268 656 M HA 0.258 4.738 4.480 0.000 0.000 0.349 656 M C 0.378 176.594 176.300 -0.140 0.000 1.485 656 M CA 0.407 55.685 55.300 -0.037 0.000 1.094 656 M CB -0.232 32.247 32.600 -0.202 0.000 1.843 656 M HN 0.388 nan 8.290 nan 0.000 0.460 657 G N 4.416 113.002 108.800 -0.356 0.000 2.451 657 G HA2 0.527 4.487 3.960 0.000 0.000 0.303 657 G HA3 0.527 4.487 3.960 0.000 0.000 0.303 657 G C -1.373 172.970 174.900 -0.929 0.000 1.166 657 G CA -0.584 44.255 45.100 -0.435 0.000 0.884 657 G HN 0.806 nan 8.290 nan 0.000 0.514 658 E N -0.766 118.966 120.200 -0.781 0.000 2.292 658 E HA 0.518 4.868 4.350 0.000 0.000 0.272 658 E C -0.523 175.685 176.600 -0.654 0.000 0.881 658 E CA -0.921 54.918 56.400 -0.936 0.000 0.754 658 E CB 2.402 31.735 29.700 -0.613 0.000 1.201 658 E HN 0.600 nan 8.360 nan 0.000 0.425 659 G N 1.657 110.072 108.800 -0.642 0.000 2.437 659 G HA2 0.264 4.225 3.960 0.000 0.000 0.315 659 G HA3 0.264 4.225 3.960 0.000 0.000 0.315 659 G C -1.033 173.907 174.900 0.067 0.000 1.210 659 G CA -0.432 44.647 45.100 -0.035 0.000 0.943 659 G HN 0.369 nan 8.290 nan 0.000 0.471 660 D N 1.539 122.075 120.400 0.227 0.000 2.295 660 D HA 0.065 4.705 4.640 0.000 0.000 0.248 660 D C 1.211 177.625 176.300 0.190 0.000 1.154 660 D CA -0.433 53.769 54.000 0.336 0.000 0.857 660 D CB 1.508 42.494 40.800 0.309 0.000 1.117 660 D HN 0.534 nan 8.370 nan 0.000 0.468 661 E N 2.588 122.889 120.200 0.169 0.000 2.265 661 E HA -0.151 4.199 4.350 0.000 0.000 0.196 661 E C 1.085 177.735 176.600 0.083 0.000 0.996 661 E CA 0.710 57.176 56.400 0.109 0.000 0.832 661 E CB 0.243 29.999 29.700 0.093 0.000 0.756 661 E HN 0.413 nan 8.360 nan 0.000 0.491 662 L N -0.155 121.113 121.223 0.074 0.000 2.529 662 L HA 0.178 4.518 4.340 0.000 0.000 0.223 662 L C 0.191 177.086 176.870 0.042 0.000 1.113 662 L CA 0.508 55.371 54.840 0.038 0.000 0.861 662 L CB 0.848 42.906 42.059 -0.002 0.000 1.012 662 L HN -0.188 nan 8.230 nan 0.000 0.461 663 S N -0.739 115.004 115.700 0.071 0.000 2.672 663 S HA 0.522 4.992 4.470 0.000 0.000 0.291 663 S C 0.626 175.289 174.600 0.105 0.000 1.145 663 S CA -0.810 57.436 58.200 0.076 0.000 1.013 663 S CB 1.520 64.763 63.200 0.072 0.000 1.017 663 S HN 0.290 nan 8.310 nan 0.000 0.487 664 G N 3.031 111.886 108.800 0.092 0.000 2.121 664 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 664 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 664 G C 0.867 175.858 174.900 0.151 0.000 0.763 664 G CA 1.130 46.294 45.100 0.107 0.000 1.006 664 G HN 0.832 nan 8.290 nan 0.000 0.415 665 Q N -0.787 119.107 119.800 0.156 0.000 2.096 665 Q HA -0.214 4.127 4.340 0.000 0.000 0.208 665 Q C 2.394 178.549 176.000 0.258 0.000 0.993 665 Q CA 1.887 57.817 55.803 0.213 0.000 0.862 665 Q CB -0.056 28.781 28.738 0.165 0.000 0.915 665 Q HN 0.688 nan 8.270 nan 0.000 0.416 666 E N 0.680 120.987 120.200 0.178 0.000 2.023 666 E HA -0.203 4.148 4.350 0.000 0.000 0.196 666 E C 1.801 178.540 176.600 0.232 0.000 1.003 666 E CA 1.497 58.008 56.400 0.185 0.000 0.809 666 E CB -0.374 29.386 29.700 0.100 0.000 0.755 666 E HN 0.506 nan 8.360 nan 0.000 0.449 667 D N 0.764 121.265 120.400 0.169 0.000 2.126 667 D HA -0.205 4.436 4.640 0.000 0.000 0.190 667 D C 1.884 178.306 176.300 0.204 0.000 1.001 667 D CA 1.628 55.720 54.000 0.153 0.000 0.841 667 D CB -0.400 40.471 40.800 0.118 0.000 0.949 667 D HN 0.167 nan 8.370 nan 0.000 0.446 668 A N 1.201 124.173 122.820 0.253 0.000 1.859 668 A HA -0.253 4.068 4.320 0.000 0.000 0.218 668 A C 2.181 180.004 177.584 0.399 0.000 1.209 668 A CA 1.894 54.128 52.037 0.329 0.000 0.639 668 A CB -1.342 17.881 19.000 0.371 0.000 0.835 668 A HN 0.257 nan 8.150 nan 0.000 0.450 669 F N 0.914 121.006 119.950 0.238 0.000 2.043 669 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 669 F C 2.468 178.305 175.800 0.062 0.000 1.118 669 F CA 2.402 60.281 58.000 -0.202 0.000 1.202 669 F CB -0.487 38.319 39.000 -0.323 0.000 0.965 669 F HN 0.178 nan 8.300 nan 0.000 0.482 670 R N -0.313 120.205 120.500 0.029 0.000 2.096 670 R HA -0.211 4.129 4.340 0.000 0.000 0.240 670 R C 2.590 178.916 176.300 0.044 0.000 1.139 670 R CA 1.685 57.831 56.100 0.077 0.000 0.952 670 R CB -1.146 29.246 30.300 0.153 0.000 0.854 670 R HN 0.329 nan 8.270 nan 0.000 0.436 671 S N -0.000 115.759 115.700 0.099 0.000 2.359 671 S HA -0.192 4.278 4.470 0.000 0.000 0.224 671 S C 1.492 176.159 174.600 0.112 0.000 1.035 671 S CA 1.352 59.622 58.200 0.116 0.000 1.018 671 S CB -0.259 63.035 63.200 0.158 0.000 0.876 671 S HN 0.550 nan 8.310 nan 0.000 0.448 672 W N 1.973 123.242 121.300 -0.053 0.000 2.381 672 W HA 0.013 4.672 4.660 -0.001 0.000 0.301 672 W C 2.303 178.726 176.519 -0.159 0.000 1.205 672 W CA 1.395 58.718 57.345 -0.037 0.000 1.285 672 W CB -0.821 28.709 29.460 0.116 0.000 1.133 672 W HN 0.289 nan 8.180 nan 0.000 0.521 673 A N 0.256 122.879 122.820 -0.329 0.000 1.877 673 A HA -0.186 4.134 4.320 0.000 0.000 0.216 673 A C 2.036 179.373 177.584 -0.413 0.000 1.186 673 A CA 2.574 54.228 52.037 -0.639 0.000 0.620 673 A CB -1.313 17.192 19.000 -0.824 0.000 0.822 673 A HN 0.207 nan 8.150 nan 0.000 0.443 674 V N 1.217 120.977 119.914 -0.258 0.000 2.219 674 V HA -0.410 3.711 4.120 0.000 0.000 0.248 674 V C 2.884 178.943 176.094 -0.058 0.000 1.053 674 V CA 2.628 64.858 62.300 -0.118 0.000 1.009 674 V CB -1.288 30.528 31.823 -0.012 0.000 0.636 674 V HN 0.926 nan 8.190 nan 0.000 0.445 675 Q N -0.234 119.502 119.800 -0.107 0.000 2.170 675 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 675 Q C 2.105 177.993 176.000 -0.188 0.000 0.976 675 Q CA 2.245 57.982 55.803 -0.110 0.000 0.858 675 Q CB -0.749 27.941 28.738 -0.079 0.000 0.907 675 Q HN 0.540 nan 8.270 nan 0.000 0.433 676 T N -0.636 113.699 114.554 -0.366 0.000 2.915 676 T HA -0.125 4.225 4.350 0.000 0.000 0.269 676 T C 1.073 175.691 174.700 -0.137 0.000 1.071 676 T CA 1.083 62.931 62.100 -0.421 0.000 1.132 676 T CB -0.297 67.958 68.868 -1.021 0.000 0.878 676 T HN 0.490 nan 8.240 nan 0.000 0.479 677 F N 1.908 121.742 119.950 -0.192 0.000 2.147 677 F HA 0.256 4.783 4.527 0.000 0.000 0.291 677 F C 1.992 177.659 175.800 -0.222 0.000 1.093 677 F CA 1.206 59.072 58.000 -0.223 0.000 1.263 677 F CB -0.431 38.426 39.000 -0.238 0.000 1.036 677 F HN -0.008 nan 8.300 nan 0.000 0.481 678 K N 1.118 121.371 120.400 -0.244 0.000 2.585 678 K HA 0.051 4.371 4.320 0.000 0.000 0.194 678 K C 1.301 177.761 176.600 -0.233 0.000 1.037 678 K CA 1.171 57.292 56.287 -0.276 0.000 0.964 678 K CB -0.583 31.882 32.500 -0.059 0.000 0.787 678 K HN 0.337 nan 8.250 nan 0.000 0.488 679 A N -1.005 121.690 122.820 -0.207 0.000 2.288 679 A HA 0.457 4.777 4.320 0.000 0.000 0.216 679 A C 1.862 179.390 177.584 -0.093 0.000 1.199 679 A CA 0.446 52.403 52.037 -0.132 0.000 0.891 679 A CB 0.074 19.005 19.000 -0.114 0.000 0.923 679 A HN 0.288 nan 8.150 nan 0.000 0.500 680 A N -1.375 121.356 122.820 -0.149 0.000 2.095 680 A HA 0.113 4.433 4.320 0.000 0.000 0.212 680 A C 1.793 179.488 177.584 0.184 0.000 1.162 680 A CA 1.150 53.195 52.037 0.012 0.000 0.753 680 A CB -0.764 18.071 19.000 -0.276 0.000 0.840 680 A HN 0.496 nan 8.150 nan 0.000 0.468 681 C N -0.802 118.427 119.300 -0.119 0.000 2.468 681 C HA 0.088 4.549 4.460 0.000 0.000 0.277 681 C C 2.483 177.451 174.990 -0.036 0.000 1.400 681 C CA 0.998 59.947 59.018 -0.117 0.000 1.770 681 C CB -0.574 26.939 27.740 -0.378 0.000 1.905 681 C HN 0.684 nan 8.230 nan 0.000 0.519 682 E N 0.975 121.151 120.200 -0.041 0.000 2.042 682 E HA -0.105 4.245 4.350 0.000 0.000 0.189 682 E C 2.395 178.979 176.600 -0.026 0.000 0.974 682 E CA 1.809 58.184 56.400 -0.042 0.000 0.806 682 E CB -0.343 29.320 29.700 -0.062 0.000 0.769 682 E HN 0.607 nan 8.360 nan 0.000 0.451 683 T N -1.903 112.635 114.554 -0.027 0.000 3.051 683 T HA -0.082 4.268 4.350 0.000 0.000 0.269 683 T C 1.020 175.560 174.700 -0.267 0.000 1.127 683 T CA 0.769 62.780 62.100 -0.147 0.000 1.107 683 T CB -0.307 68.439 68.868 -0.203 0.000 0.898 683 T HN 0.072 nan 8.240 nan 0.000 0.517 684 F N 1.612 121.568 119.950 0.009 0.000 2.688 684 F HA 0.264 4.791 4.527 0.001 0.000 0.310 684 F C -0.101 175.682 175.800 -0.027 0.000 1.098 684 F CA -0.915 57.107 58.000 0.037 0.000 1.228 684 F CB 0.314 39.416 39.000 0.169 0.000 1.042 684 F HN 0.110 nan 8.300 nan 0.000 0.557 685 D N 1.378 121.822 120.400 0.072 0.000 3.218 685 D HA -0.170 4.470 4.640 0.000 0.000 0.213 685 D C -0.468 175.822 176.300 -0.018 0.000 1.192 685 D CA 0.277 54.279 54.000 0.003 0.000 0.940 685 D CB -1.073 39.719 40.800 -0.013 0.000 0.841 685 D HN -0.004 nan 8.370 nan 0.000 0.391 686 V N 2.614 122.488 119.914 -0.066 0.000 2.368 686 V HA 0.103 4.223 4.120 0.000 0.000 0.266 686 V C 1.360 177.386 176.094 -0.113 0.000 1.045 686 V CA -0.691 61.525 62.300 -0.140 0.000 0.899 686 V CB 0.832 32.506 31.823 -0.248 0.000 1.006 686 V HN 0.247 nan 8.190 nan 0.000 0.470 687 R N 3.731 124.173 120.500 -0.095 0.000 2.481 687 R HA 0.161 4.501 4.340 0.000 0.000 0.291 687 R C 1.408 177.662 176.300 -0.077 0.000 0.934 687 R CA 0.875 56.929 56.100 -0.076 0.000 1.116 687 R CB -0.253 30.007 30.300 -0.066 0.000 0.895 687 R HN 1.151 nan 8.270 nan 0.000 0.410 688 G N 2.310 111.067 108.800 -0.071 0.000 2.166 688 G HA2 -0.404 3.556 3.960 0.000 0.000 0.260 688 G HA3 -0.404 3.556 3.960 0.000 0.000 0.260 688 G C 1.044 175.909 174.900 -0.059 0.000 0.986 688 G CA 0.849 45.910 45.100 -0.065 0.000 0.683 688 G HN 0.802 nan 8.290 nan 0.000 0.527 689 K N -0.003 120.349 120.400 -0.079 0.000 2.032 689 K HA -0.314 4.006 4.320 0.000 0.000 0.218 689 K C 2.437 179.010 176.600 -0.046 0.000 1.054 689 K CA 2.025 58.261 56.287 -0.086 0.000 0.941 689 K CB -0.883 31.547 32.500 -0.115 0.000 0.720 689 K HN 0.544 nan 8.250 nan 0.000 0.449 690 Q N 1.443 121.207 119.800 -0.060 0.000 2.124 690 Q HA -0.238 4.102 4.340 0.000 0.000 0.215 690 Q C 0.357 176.428 176.000 0.120 0.000 1.015 690 Q CA 1.887 57.673 55.803 -0.029 0.000 0.890 690 Q CB -1.256 27.398 28.738 -0.140 0.000 0.966 690 Q HN 0.717 nan 8.270 nan 0.000 0.412 691 H N 0.033 119.091 119.070 -0.019 0.000 2.702 691 H HA 0.615 5.171 4.556 0.000 0.000 0.252 691 H C -0.733 174.594 175.328 -0.002 0.000 1.493 691 H CA -0.568 55.475 56.048 -0.007 0.000 1.273 691 H CB 0.342 30.099 29.762 -0.008 0.000 1.537 691 H HN 0.184 nan 8.280 nan 0.000 0.547 692 I N 2.375 123.016 120.570 0.118 0.000 2.499 692 I HA 0.157 4.327 4.170 0.000 0.000 0.288 692 I C -0.943 175.221 176.117 0.079 0.000 1.048 692 I CA -0.943 60.409 61.300 0.087 0.000 1.062 692 I CB 1.578 39.631 38.000 0.089 0.000 1.238 692 I HN 0.323 nan 8.210 nan 0.000 0.426 693 Q N 7.704 127.534 119.800 0.051 0.000 2.304 693 Q HA 0.461 4.802 4.340 0.000 0.000 0.260 693 Q C -0.612 175.403 176.000 0.025 0.000 0.965 693 Q CA -0.024 55.799 55.803 0.033 0.000 0.898 693 Q CB 1.544 30.292 28.738 0.017 0.000 1.196 693 Q HN 0.660 nan 8.270 nan 0.000 0.402 694 I N -1.354 119.231 120.570 0.025 0.000 2.689 694 I HA 0.411 4.582 4.170 0.000 0.000 0.299 694 I C -1.936 174.223 176.117 0.071 0.000 1.059 694 I CA -2.825 58.478 61.300 0.004 0.000 1.055 694 I CB 1.909 39.888 38.000 -0.035 0.000 1.243 694 I HN 0.205 nan 8.210 nan 0.000 0.425 695 P HA -0.279 nan 4.420 nan 0.000 0.222 695 P C 0.356 177.703 177.300 0.079 0.000 1.144 695 P CA 1.573 64.751 63.100 0.130 0.000 0.808 695 P CB -0.169 31.680 31.700 0.248 0.000 0.748 696 K N -4.420 116.032 120.400 0.087 0.000 3.571 696 K HA -0.226 4.094 4.320 0.000 0.000 0.275 696 K C 1.136 177.743 176.600 0.011 0.000 1.034 696 K CA 1.813 58.126 56.287 0.044 0.000 1.116 696 K CB -2.532 29.980 32.500 0.020 0.000 1.386 696 K HN 0.316 nan 8.250 nan 0.000 0.466 697 L N -2.712 118.483 121.223 -0.047 0.000 2.554 697 L HA 0.195 4.535 4.340 0.000 0.000 0.226 697 L C 1.507 178.224 176.870 -0.254 0.000 1.137 697 L CA 0.907 55.649 54.840 -0.163 0.000 0.863 697 L CB -0.397 41.516 42.059 -0.244 0.000 0.985 697 L HN 0.097 nan 8.230 nan 0.000 0.451 698 Y N 1.859 122.160 120.300 0.003 0.000 2.683 698 Y HA 0.629 5.179 4.550 0.000 0.000 0.297 698 Y C 1.575 177.474 175.900 -0.002 0.000 1.147 698 Y CA -0.045 58.050 58.100 -0.008 0.000 1.274 698 Y CB -0.971 37.464 38.460 -0.041 0.000 1.143 698 Y HN 0.459 nan 8.280 nan 0.000 0.527 699 T N 0.000 114.606 114.554 0.087 0.000 3.816 699 T HA 0.000 4.350 4.350 0.000 0.000 0.228 699 T CA 0.000 62.139 62.100 0.065 0.000 1.349 699 T CB 0.000 68.906 68.868 0.064 0.000 0.612 699 T HN 0.000 nan 8.240 nan 0.000 0.658