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 1gxk_1_B DATA FIRST_RESID 497 DATA SEQUENCE RGFSRAVRAV FEEKERFPGL VDVVSNLIEV DEKYSLAVSV LLGGTAQNIV DATA SEQUENCE VRNVDTAKAI VEFLKQNEAG RVTILPLDLI DGSFNRISGL ENERGFVGYA DATA SEQUENCE VDLVKFPSDL EVLGGFLFGN SVVVETLDDA IRMKKKYRLN TRIATLDGEL DATA SEQUENCE ISGRGAITGG R 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 497 R HA 0.000 nan 4.340 nan 0.000 0.208 497 R C 0.000 175.621 176.300 -1.132 0.000 0.893 497 R CA 0.000 55.688 56.100 -0.687 0.000 0.921 497 R CB 0.000 30.175 30.300 -0.208 0.000 0.687 498 G N 4.151 112.654 108.800 -0.494 0.000 2.306 498 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.274 498 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.274 498 G C -0.104 174.640 174.900 -0.260 0.000 0.890 498 G CA 1.455 46.361 45.100 -0.324 0.000 1.298 498 G HN 0.633 nan 8.290 nan 0.000 0.445 499 F N -3.252 116.692 119.950 -0.009 0.000 2.834 499 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 499 F C 0.965 176.769 175.800 0.007 0.000 1.022 499 F CA -0.111 57.887 58.000 -0.003 0.000 0.850 499 F CB -0.555 38.439 39.000 -0.010 0.000 2.941 499 F HN 1.958 nan 8.300 nan 0.000 0.351 500 S N 0.070 115.865 115.700 0.158 0.000 1.887 500 S HA -0.466 4.003 4.470 -0.000 0.000 0.215 500 S C 1.455 176.084 174.600 0.048 0.000 0.989 500 S CA 3.250 61.421 58.200 -0.048 0.000 1.659 500 S CB -1.280 61.734 63.200 -0.310 0.000 2.260 500 S HN 2.166 nan 8.310 nan 0.000 0.556 501 R N 0.665 121.244 120.500 0.132 0.000 4.115 501 R HA -0.303 4.037 4.340 -0.000 0.000 0.417 501 R C 1.754 178.105 176.300 0.086 0.000 0.756 501 R CA 3.080 59.246 56.100 0.111 0.000 1.709 501 R CB -2.215 28.131 30.300 0.077 0.000 2.307 501 R HN 1.538 nan 8.270 nan 0.000 0.451 502 A N -0.285 122.564 122.820 0.049 0.000 1.943 502 A HA 0.124 4.444 4.320 -0.000 0.000 0.213 502 A C 2.177 179.807 177.584 0.077 0.000 1.181 502 A CA 1.283 53.342 52.037 0.038 0.000 0.653 502 A CB -0.148 18.851 19.000 -0.001 0.000 0.833 502 A HN 0.088 nan 8.150 nan 0.000 0.451 503 V N 0.363 120.315 119.914 0.064 0.000 2.427 503 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 503 V C 2.636 178.934 176.094 0.339 0.000 1.051 503 V CA 2.206 64.599 62.300 0.154 0.000 1.048 503 V CB -0.818 30.992 31.823 -0.021 0.000 0.666 503 V HN 0.525 nan 8.190 nan 0.000 0.456 504 R N 0.422 121.085 120.500 0.272 0.000 2.082 504 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 504 R C 2.486 178.956 176.300 0.284 0.000 1.136 504 R CA 1.699 57.974 56.100 0.292 0.000 0.935 504 R CB -0.864 29.570 30.300 0.223 0.000 0.842 504 R HN 0.504 nan 8.270 nan 0.000 0.430 505 A N 0.667 123.627 122.820 0.234 0.000 1.917 505 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 505 A C 2.410 180.221 177.584 0.377 0.000 1.182 505 A CA 1.817 54.019 52.037 0.275 0.000 0.633 505 A CB -0.773 18.354 19.000 0.211 0.000 0.819 505 A HN 0.170 nan 8.150 nan 0.000 0.448 506 V N -1.696 118.399 119.914 0.302 0.000 2.343 506 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 506 V C 2.277 178.370 176.094 -0.001 0.000 1.051 506 V CA 2.112 64.475 62.300 0.105 0.000 1.036 506 V CB -0.744 30.994 31.823 -0.142 0.000 0.654 506 V HN 0.598 nan 8.190 nan 0.000 0.451 507 F N 0.765 120.769 119.950 0.091 0.000 2.270 507 F HA -0.044 4.483 4.527 -0.000 0.000 0.295 507 F C 2.234 178.098 175.800 0.108 0.000 1.087 507 F CA 1.178 59.235 58.000 0.094 0.000 1.365 507 F CB -0.302 38.755 39.000 0.095 0.000 1.056 507 F HN 0.306 nan 8.300 nan 0.000 0.506 508 E N 0.729 121.107 120.200 0.296 0.000 2.405 508 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 508 E C -0.034 176.657 176.600 0.152 0.000 1.149 508 E CA 0.655 57.174 56.400 0.199 0.000 0.933 508 E CB -0.558 29.247 29.700 0.174 0.000 1.028 508 E HN 0.510 nan 8.360 nan 0.000 0.487 509 E N 0.674 120.956 120.200 0.137 0.000 3.068 509 E HA -0.010 4.340 4.350 -0.000 0.000 0.156 509 E C 0.424 177.032 176.600 0.014 0.000 0.914 509 E CA -0.080 56.342 56.400 0.036 0.000 1.393 509 E CB 0.422 30.118 29.700 -0.006 0.000 1.016 509 E HN 0.301 nan 8.360 nan 0.000 0.434 510 K N 0.992 121.444 120.400 0.086 0.000 2.228 510 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 510 K C 1.226 177.827 176.600 0.002 0.000 1.045 510 K CA 1.355 57.697 56.287 0.091 0.000 0.931 510 K CB -0.018 32.531 32.500 0.082 0.000 0.727 510 K HN 0.003 nan 8.250 nan 0.000 0.458 511 E N 1.883 122.040 120.200 -0.072 0.000 2.085 511 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 511 E C 2.012 178.452 176.600 -0.266 0.000 0.994 511 E CA 1.225 57.551 56.400 -0.124 0.000 0.801 511 E CB -0.425 29.213 29.700 -0.103 0.000 0.743 511 E HN 0.481 nan 8.360 nan 0.000 0.453 512 R N 0.037 120.239 120.500 -0.497 0.000 2.249 512 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 512 R C 0.186 175.837 176.300 -1.082 0.000 1.121 512 R CA 0.651 56.218 56.100 -0.887 0.000 0.997 512 R CB -0.242 29.227 30.300 -1.384 0.000 0.867 512 R HN 0.118 nan 8.270 nan 0.000 0.465 513 F N 0.494 120.323 119.950 -0.202 0.000 2.434 513 F HA 0.291 4.818 4.527 -0.000 0.000 0.355 513 F C -1.461 174.256 175.800 -0.138 0.000 1.115 513 F CA -2.765 55.128 58.000 -0.179 0.000 1.010 513 F CB 1.532 40.395 39.000 -0.228 0.000 1.234 513 F HN -0.236 nan 8.300 nan 0.000 0.439 514 P HA -0.088 nan 4.420 nan 0.000 0.213 514 P C 1.671 178.974 177.300 0.004 0.000 1.170 514 P CA 1.612 64.708 63.100 -0.007 0.000 0.889 514 P CB 0.152 31.838 31.700 -0.024 0.000 0.782 515 G N 0.216 109.019 108.800 0.006 0.000 2.564 515 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 515 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 515 G C 0.780 175.666 174.900 -0.024 0.000 1.124 515 G CA -0.171 44.922 45.100 -0.011 0.000 0.764 515 G HN 0.210 nan 8.290 nan 0.000 0.550 516 L N 0.161 121.367 121.223 -0.027 0.000 2.581 516 L HA 0.104 4.444 4.340 -0.000 0.000 0.299 516 L C 1.129 177.985 176.870 -0.023 0.000 1.261 516 L CA 0.552 55.346 54.840 -0.076 0.000 0.866 516 L CB 1.098 43.081 42.059 -0.127 0.000 1.113 516 L HN -0.019 nan 8.230 nan 0.000 0.514 517 V N 1.147 121.061 119.914 -0.000 0.000 4.197 517 V HA 0.453 4.573 4.120 -0.000 0.000 0.176 517 V C -0.174 176.020 176.094 0.167 0.000 1.208 517 V CA 0.214 62.551 62.300 0.061 0.000 1.306 517 V CB 0.520 32.355 31.823 0.021 0.000 1.585 517 V HN 0.888 nan 8.190 nan 0.000 0.552 518 D N -0.895 119.626 120.400 0.203 0.000 2.912 518 D HA 0.226 4.866 4.640 -0.000 0.000 0.263 518 D C -1.266 175.176 176.300 0.236 0.000 1.152 518 D CA 0.058 54.234 54.000 0.295 0.000 0.728 518 D CB 2.346 43.243 40.800 0.161 0.000 1.337 518 D HN 0.246 nan 8.370 nan 0.000 0.435 519 V N 0.110 120.147 119.914 0.204 0.000 2.881 519 V HA 0.291 4.411 4.120 -0.000 0.000 0.303 519 V C 1.814 177.962 176.094 0.090 0.000 1.070 519 V CA -0.488 61.880 62.300 0.114 0.000 1.074 519 V CB 0.860 32.695 31.823 0.019 0.000 1.012 519 V HN 0.476 nan 8.190 nan 0.000 0.482 520 V N 3.181 123.137 119.914 0.069 0.000 2.214 520 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 520 V C 2.943 179.129 176.094 0.152 0.000 1.051 520 V CA 3.054 65.416 62.300 0.104 0.000 1.003 520 V CB -1.459 30.416 31.823 0.087 0.000 0.635 520 V HN 1.305 nan 8.190 nan 0.000 0.447 521 S N 1.068 116.844 115.700 0.128 0.000 2.409 521 S HA -0.391 4.079 4.470 -0.000 0.000 0.237 521 S C 1.665 176.346 174.600 0.135 0.000 1.060 521 S CA 2.456 60.738 58.200 0.137 0.000 1.052 521 S CB -0.961 62.325 63.200 0.142 0.000 0.871 521 S HN 0.654 nan 8.310 nan 0.000 0.465 522 N N 2.434 121.212 118.700 0.130 0.000 2.062 522 N HA 0.061 4.801 4.740 -0.000 0.000 0.191 522 N C 1.152 176.732 175.510 0.116 0.000 1.042 522 N CA 1.475 54.586 53.050 0.102 0.000 0.845 522 N CB -0.667 37.865 38.487 0.076 0.000 1.024 522 N HN 0.635 nan 8.380 nan 0.000 0.424 523 L N -0.412 120.899 121.223 0.146 0.000 2.801 523 L HA 0.428 4.768 4.340 -0.000 0.000 0.250 523 L C 0.010 177.072 176.870 0.321 0.000 1.222 523 L CA 0.557 55.510 54.840 0.187 0.000 1.054 523 L CB -0.813 41.340 42.059 0.157 0.000 1.330 523 L HN 0.102 nan 8.230 nan 0.000 0.426 524 I N -0.035 120.683 120.570 0.247 0.000 2.619 524 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 524 I C -1.265 174.857 176.117 0.008 0.000 1.100 524 I CA -0.566 60.835 61.300 0.169 0.000 1.043 524 I CB 2.186 40.349 38.000 0.272 0.000 1.239 524 I HN 0.100 nan 8.210 nan 0.000 0.420 525 E N 6.271 126.398 120.200 -0.121 0.000 2.155 525 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 525 E C -1.185 175.347 176.600 -0.113 0.000 0.886 525 E CA -0.418 55.933 56.400 -0.082 0.000 0.752 525 E CB 2.419 32.081 29.700 -0.064 0.000 1.133 525 E HN 0.307 nan 8.360 nan 0.000 0.414 526 V N 2.933 122.814 119.914 -0.056 0.000 2.409 526 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 526 V C -0.775 175.312 176.094 -0.011 0.000 1.020 526 V CA -0.892 61.383 62.300 -0.042 0.000 0.848 526 V CB 1.706 33.523 31.823 -0.010 0.000 0.990 526 V HN 0.673 nan 8.190 nan 0.000 0.430 527 D N 4.652 125.061 120.400 0.014 0.000 2.455 527 D HA -0.065 4.575 4.640 -0.000 0.000 0.265 527 D C 1.257 177.539 176.300 -0.030 0.000 1.284 527 D CA 0.673 54.685 54.000 0.020 0.000 0.944 527 D CB 1.127 42.001 40.800 0.123 0.000 1.121 527 D HN 0.804 nan 8.370 nan 0.000 0.525 528 E N 3.757 123.917 120.200 -0.066 0.000 2.236 528 E HA -0.317 4.033 4.350 -0.000 0.000 0.205 528 E C 1.455 177.958 176.600 -0.160 0.000 1.028 528 E CA 1.731 58.079 56.400 -0.087 0.000 0.827 528 E CB 0.071 29.724 29.700 -0.079 0.000 0.735 528 E HN 0.423 nan 8.360 nan 0.000 0.470 529 K N -0.482 119.730 120.400 -0.313 0.000 1.980 529 K HA -0.200 4.120 4.320 -0.000 0.000 0.223 529 K C 0.968 177.286 176.600 -0.471 0.000 1.052 529 K CA 2.131 58.084 56.287 -0.556 0.000 0.974 529 K CB -0.537 31.273 32.500 -1.150 0.000 0.734 529 K HN 0.348 nan 8.250 nan 0.000 0.447 530 Y N 0.172 120.431 120.300 -0.069 0.000 2.801 530 Y HA 0.379 4.929 4.550 -0.000 0.000 0.340 530 Y C 1.654 177.512 175.900 -0.070 0.000 1.088 530 Y CA -0.267 57.786 58.100 -0.078 0.000 1.444 530 Y CB -0.393 38.002 38.460 -0.108 0.000 1.251 530 Y HN 0.037 nan 8.280 nan 0.000 0.522 531 S N 0.933 116.659 115.700 0.042 0.000 2.356 531 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 531 S C 2.048 176.670 174.600 0.036 0.000 1.032 531 S CA 1.494 59.714 58.200 0.033 0.000 1.005 531 S CB -0.260 62.939 63.200 -0.000 0.000 0.867 531 S HN 0.759 nan 8.310 nan 0.000 0.449 532 L N 0.910 122.146 121.223 0.023 0.000 2.042 532 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 532 L C 2.537 179.423 176.870 0.026 0.000 1.076 532 L CA 1.619 56.471 54.840 0.020 0.000 0.749 532 L CB -0.706 41.358 42.059 0.008 0.000 0.893 532 L HN 0.434 nan 8.230 nan 0.000 0.432 533 A N -0.618 122.220 122.820 0.031 0.000 1.858 533 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 533 A C 2.185 179.776 177.584 0.012 0.000 1.190 533 A CA 2.003 54.047 52.037 0.012 0.000 0.617 533 A CB -1.095 17.905 19.000 0.001 0.000 0.827 533 A HN 0.310 nan 8.150 nan 0.000 0.443 534 V N -0.014 119.910 119.914 0.017 0.000 2.332 534 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 534 V C 2.839 178.994 176.094 0.103 0.000 1.055 534 V CA 2.418 64.743 62.300 0.042 0.000 1.038 534 V CB -1.019 30.822 31.823 0.030 0.000 0.651 534 V HN 0.714 nan 8.190 nan 0.000 0.450 535 S N 0.315 116.059 115.700 0.072 0.000 2.359 535 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 535 S C 2.130 176.765 174.600 0.058 0.000 1.039 535 S CA 2.384 60.624 58.200 0.067 0.000 1.042 535 S CB -0.475 62.752 63.200 0.046 0.000 0.915 535 S HN 0.618 nan 8.310 nan 0.000 0.439 536 V N 0.326 120.265 119.914 0.042 0.000 2.515 536 V HA 0.042 4.162 4.120 -0.000 0.000 0.250 536 V C 2.245 178.362 176.094 0.038 0.000 1.058 536 V CA 1.900 64.218 62.300 0.031 0.000 1.064 536 V CB -0.832 31.001 31.823 0.018 0.000 0.675 536 V HN 0.565 nan 8.190 nan 0.000 0.461 537 L N -0.939 120.321 121.223 0.061 0.000 2.093 537 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 537 L C 2.549 179.478 176.870 0.098 0.000 1.085 537 L CA 1.661 56.555 54.840 0.089 0.000 0.755 537 L CB -0.137 42.002 42.059 0.133 0.000 0.904 537 L HN 0.341 nan 8.230 nan 0.000 0.435 538 L N -1.175 120.115 121.223 0.112 0.000 1.993 538 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 538 L C 1.619 178.491 176.870 0.004 0.000 1.074 538 L CA 1.019 55.888 54.840 0.048 0.000 0.746 538 L CB -0.983 41.124 42.059 0.080 0.000 0.896 538 L HN 0.521 nan 8.230 nan 0.000 0.435 539 G N -0.812 107.999 108.800 0.020 0.000 2.498 539 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 539 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 539 G C 0.736 175.636 174.900 0.001 0.000 1.170 539 G CA -0.053 45.050 45.100 0.006 0.000 0.944 539 G HN 0.420 nan 8.290 nan 0.000 0.567 540 G N -0.390 108.404 108.800 -0.010 0.000 2.471 540 G HA2 0.152 4.112 3.960 -0.000 0.000 0.219 540 G HA3 0.152 4.112 3.960 -0.000 0.000 0.219 540 G C 1.984 176.872 174.900 -0.020 0.000 1.125 540 G CA 2.495 47.586 45.100 -0.015 0.000 0.775 540 G HN 2.116 nan 8.290 nan 0.000 0.548 541 T N -1.174 113.367 114.554 -0.021 0.000 3.118 541 T HA 0.190 4.540 4.350 -0.000 0.000 0.269 541 T C 2.191 176.890 174.700 -0.002 0.000 1.166 541 T CA 1.351 63.441 62.100 -0.017 0.000 1.073 541 T CB -0.185 68.652 68.868 -0.052 0.000 0.884 541 T HN 0.301 nan 8.240 nan 0.000 0.550 542 A N 0.754 123.576 122.820 0.004 0.000 2.168 542 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 542 A C 2.066 179.646 177.584 -0.006 0.000 1.152 542 A CA 0.536 52.590 52.037 0.028 0.000 0.716 542 A CB -0.231 18.795 19.000 0.043 0.000 0.794 542 A HN 0.669 nan 8.150 nan 0.000 0.465 543 Q N -0.022 119.744 119.800 -0.056 0.000 2.157 543 Q HA 0.151 4.491 4.340 -0.000 0.000 0.229 543 Q C -0.743 175.201 176.000 -0.095 0.000 0.827 543 Q CA -0.316 55.399 55.803 -0.146 0.000 1.055 543 Q CB 0.254 28.855 28.738 -0.228 0.000 1.157 543 Q HN 0.647 nan 8.270 nan 0.000 0.482 544 N N 1.374 120.053 118.700 -0.035 0.000 2.513 544 N HA 0.189 4.929 4.740 -0.000 0.000 0.268 544 N C -0.537 174.968 175.510 -0.008 0.000 1.180 544 N CA 0.100 53.140 53.050 -0.017 0.000 0.948 544 N CB 0.927 39.425 38.487 0.019 0.000 1.083 544 N HN 0.098 nan 8.380 nan 0.000 0.455 545 I N 2.349 122.908 120.570 -0.018 0.000 2.342 545 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 545 I C -0.089 175.998 176.117 -0.049 0.000 1.010 545 I CA -0.734 60.568 61.300 0.003 0.000 1.308 545 I CB 1.260 39.235 38.000 -0.042 0.000 1.400 545 I HN 0.109 nan 8.210 nan 0.000 0.488 546 V N 7.450 127.347 119.914 -0.028 0.000 2.364 546 V HA 0.303 4.423 4.120 -0.000 0.000 0.272 546 V C 0.240 176.287 176.094 -0.078 0.000 1.036 546 V CA -0.535 61.718 62.300 -0.077 0.000 0.880 546 V CB 1.254 33.036 31.823 -0.068 0.000 0.991 546 V HN 0.565 nan 8.190 nan 0.000 0.460 547 V N 3.464 123.314 119.914 -0.107 0.000 3.019 547 V HA 0.617 4.737 4.120 -0.000 0.000 0.317 547 V C 0.884 176.927 176.094 -0.084 0.000 1.094 547 V CA -0.859 61.384 62.300 -0.095 0.000 1.000 547 V CB 1.960 33.718 31.823 -0.108 0.000 1.060 547 V HN 0.678 nan 8.190 nan 0.000 0.443 548 R N 1.402 121.865 120.500 -0.061 0.000 2.127 548 R HA 0.132 4.472 4.340 -0.000 0.000 0.217 548 R C 0.114 176.381 176.300 -0.054 0.000 1.074 548 R CA 1.162 57.229 56.100 -0.055 0.000 0.991 548 R CB -0.124 30.155 30.300 -0.035 0.000 0.895 548 R HN 0.975 nan 8.270 nan 0.000 0.450 549 N N -1.871 116.800 118.700 -0.047 0.000 2.265 549 N HA 0.125 4.865 4.740 -0.000 0.000 0.300 549 N C 0.569 176.054 175.510 -0.042 0.000 1.148 549 N CA -0.627 52.399 53.050 -0.040 0.000 0.772 549 N CB 1.677 40.148 38.487 -0.026 0.000 1.434 549 N HN -0.353 nan 8.380 nan 0.000 0.481 550 V N 0.524 120.415 119.914 -0.039 0.000 2.407 550 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 550 V C 1.360 177.442 176.094 -0.019 0.000 1.055 550 V CA 1.855 64.134 62.300 -0.035 0.000 1.049 550 V CB -0.710 31.094 31.823 -0.031 0.000 0.662 550 V HN 0.759 nan 8.190 nan 0.000 0.455 551 D N 0.022 120.416 120.400 -0.010 0.000 2.149 551 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 551 D C 2.143 178.458 176.300 0.024 0.000 0.990 551 D CA 1.990 55.992 54.000 0.004 0.000 0.839 551 D CB -0.112 40.689 40.800 0.001 0.000 0.948 551 D HN 0.433 nan 8.370 nan 0.000 0.460 552 T N 0.754 115.320 114.554 0.021 0.000 2.904 552 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 552 T C 2.064 176.781 174.700 0.028 0.000 1.059 552 T CA 0.947 63.084 62.100 0.062 0.000 1.137 552 T CB -0.001 68.891 68.868 0.039 0.000 0.879 552 T HN 0.173 nan 8.240 nan 0.000 0.467 553 A N 2.327 125.133 122.820 -0.024 0.000 1.877 553 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 553 A C 2.231 179.806 177.584 -0.015 0.000 1.186 553 A CA 1.370 53.374 52.037 -0.054 0.000 0.620 553 A CB -0.371 18.594 19.000 -0.059 0.000 0.822 553 A HN 0.448 nan 8.150 nan 0.000 0.443 554 K N -0.066 120.340 120.400 0.011 0.000 2.097 554 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 554 K C 2.265 178.911 176.600 0.077 0.000 1.049 554 K CA 1.082 57.387 56.287 0.031 0.000 0.933 554 K CB -0.383 32.132 32.500 0.025 0.000 0.717 554 K HN 0.430 nan 8.250 nan 0.000 0.442 555 A N 1.990 124.878 122.820 0.114 0.000 1.908 555 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 555 A C 2.182 179.980 177.584 0.357 0.000 1.181 555 A CA 1.289 53.456 52.037 0.217 0.000 0.627 555 A CB -0.598 18.554 19.000 0.253 0.000 0.818 555 A HN 0.162 nan 8.150 nan 0.000 0.445 556 I N -0.514 120.172 120.570 0.192 0.000 2.113 556 I HA -0.234 3.936 4.170 -0.000 0.000 0.238 556 I C 2.404 178.611 176.117 0.150 0.000 1.070 556 I CA 1.367 62.677 61.300 0.017 0.000 1.332 556 I CB -0.606 37.175 38.000 -0.365 0.000 1.044 556 I HN 0.161 nan 8.210 nan 0.000 0.402 557 V N 0.667 120.617 119.914 0.060 0.000 2.250 557 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 557 V C 2.593 178.732 176.094 0.074 0.000 1.060 557 V CA 2.018 64.344 62.300 0.044 0.000 1.030 557 V CB -0.686 31.149 31.823 0.021 0.000 0.643 557 V HN 0.433 nan 8.190 nan 0.000 0.445 558 E N -0.724 119.543 120.200 0.111 0.000 2.110 558 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 558 E C 1.960 178.654 176.600 0.157 0.000 0.988 558 E CA 1.295 57.760 56.400 0.110 0.000 0.804 558 E CB -0.322 29.445 29.700 0.110 0.000 0.745 558 E HN 0.641 nan 8.360 nan 0.000 0.458 559 F N 1.236 121.244 119.950 0.096 0.000 2.075 559 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 559 F C 2.135 177.981 175.800 0.077 0.000 1.113 559 F CA 1.301 59.378 58.000 0.129 0.000 1.218 559 F CB -0.590 38.592 39.000 0.304 0.000 0.984 559 F HN -0.067 nan 8.300 nan 0.000 0.472 560 L N 0.202 121.315 121.223 -0.183 0.000 2.046 560 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 560 L C 2.498 179.252 176.870 -0.194 0.000 1.077 560 L CA 1.647 56.310 54.840 -0.295 0.000 0.747 560 L CB -0.803 41.188 42.059 -0.113 0.000 0.896 560 L HN 0.110 nan 8.230 nan 0.000 0.432 561 K N -0.250 120.096 120.400 -0.091 0.000 2.074 561 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 561 K C 2.168 178.723 176.600 -0.076 0.000 1.048 561 K CA 1.582 57.832 56.287 -0.061 0.000 0.926 561 K CB -0.138 32.350 32.500 -0.020 0.000 0.713 561 K HN 0.412 nan 8.250 nan 0.000 0.444 562 Q N 0.521 120.269 119.800 -0.087 0.000 1.941 562 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 562 Q C 1.723 177.649 176.000 -0.123 0.000 0.982 562 Q CA 1.666 57.423 55.803 -0.077 0.000 0.839 562 Q CB -0.200 28.516 28.738 -0.037 0.000 0.904 562 Q HN 0.296 nan 8.270 nan 0.000 0.427 563 N N 0.775 119.333 118.700 -0.236 0.000 2.573 563 N HA -0.093 4.647 4.740 -0.000 0.000 0.187 563 N C -0.538 174.868 175.510 -0.174 0.000 1.107 563 N CA 0.636 53.547 53.050 -0.232 0.000 0.918 563 N CB 0.027 38.273 38.487 -0.401 0.000 0.966 563 N HN 0.231 nan 8.380 nan 0.000 0.448 564 E N -1.786 118.318 120.200 -0.160 0.000 2.805 564 E HA -0.306 4.044 4.350 -0.000 0.000 0.266 564 E C 0.315 176.855 176.600 -0.100 0.000 1.092 564 E CA 0.349 56.685 56.400 -0.105 0.000 0.781 564 E CB -1.344 28.316 29.700 -0.067 0.000 1.379 564 E HN 0.533 nan 8.360 nan 0.000 0.433 565 A N 0.323 123.056 122.820 -0.145 0.000 2.277 565 A HA 0.315 4.635 4.320 -0.000 0.000 0.208 565 A C 1.180 178.729 177.584 -0.058 0.000 1.202 565 A CA 1.415 53.394 52.037 -0.096 0.000 0.762 565 A CB -0.224 18.706 19.000 -0.118 0.000 0.770 565 A HN 0.836 nan 8.150 nan 0.000 0.487 566 G N -1.593 107.171 108.800 -0.061 0.000 2.373 566 G HA2 0.087 4.047 3.960 -0.000 0.000 0.634 566 G HA3 0.087 4.047 3.960 -0.000 0.000 0.634 566 G C -0.714 174.162 174.900 -0.040 0.000 1.267 566 G CA -0.760 44.316 45.100 -0.039 0.000 1.008 566 G HN 0.486 nan 8.290 nan 0.000 0.497 567 R N -0.958 119.524 120.500 -0.030 0.000 2.778 567 R HA 0.812 5.152 4.340 -0.000 0.000 0.277 567 R C 0.147 176.428 176.300 -0.032 0.000 0.977 567 R CA -0.361 55.721 56.100 -0.030 0.000 0.950 567 R CB 2.169 32.454 30.300 -0.025 0.000 1.165 567 R HN 1.352 nan 8.270 nan 0.000 0.474 568 V N -2.214 117.680 119.914 -0.035 0.000 3.181 568 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 568 V C -0.815 175.255 176.094 -0.039 0.000 1.310 568 V CA -0.740 61.535 62.300 -0.042 0.000 1.067 568 V CB 2.337 34.130 31.823 -0.050 0.000 1.081 568 V HN 0.672 nan 8.190 nan 0.000 0.453 569 T N 2.172 116.702 114.554 -0.041 0.000 2.841 569 T HA 0.744 5.094 4.350 -0.000 0.000 0.285 569 T C -0.569 174.104 174.700 -0.046 0.000 0.991 569 T CA -0.072 62.009 62.100 -0.031 0.000 0.966 569 T CB 0.967 69.829 68.868 -0.011 0.000 0.962 569 T HN 0.664 nan 8.240 nan 0.000 0.438 570 I N 3.369 123.904 120.570 -0.058 0.000 2.493 570 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 570 I C -0.496 175.557 176.117 -0.107 0.000 0.998 570 I CA -1.020 60.227 61.300 -0.087 0.000 1.137 570 I CB 1.783 39.720 38.000 -0.104 0.000 1.310 570 I HN 0.349 nan 8.210 nan 0.000 0.445 571 L N 7.436 128.572 121.223 -0.146 0.000 2.335 571 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 571 L C -2.382 174.348 176.870 -0.233 0.000 1.037 571 L CA -1.716 52.976 54.840 -0.247 0.000 0.895 571 L CB 0.821 42.684 42.059 -0.327 0.000 1.266 571 L HN 0.263 nan 8.230 nan 0.000 0.439 572 P HA 0.116 nan 4.420 nan 0.000 0.281 572 P C 0.800 177.990 177.300 -0.183 0.000 1.286 572 P CA -0.284 62.724 63.100 -0.155 0.000 0.772 572 P CB 1.353 32.984 31.700 -0.115 0.000 0.862 573 L N 2.516 123.643 121.223 -0.161 0.000 2.349 573 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 573 L C 1.799 178.601 176.870 -0.113 0.000 1.130 573 L CA 1.337 56.085 54.840 -0.154 0.000 0.791 573 L CB -0.747 41.243 42.059 -0.116 0.000 0.918 573 L HN 0.388 nan 8.230 nan 0.000 0.444 574 D N -0.784 119.560 120.400 -0.094 0.000 2.339 574 D HA -0.069 4.571 4.640 -0.000 0.000 0.217 574 D C 1.744 178.007 176.300 -0.062 0.000 1.050 574 D CA 0.283 54.244 54.000 -0.065 0.000 0.856 574 D CB 0.519 41.289 40.800 -0.050 0.000 0.922 574 D HN 0.341 nan 8.370 nan 0.000 0.518 575 L N 0.367 121.538 121.223 -0.086 0.000 2.806 575 L HA 0.300 4.640 4.340 -0.000 0.000 0.242 575 L C 0.497 177.319 176.870 -0.079 0.000 1.068 575 L CA -0.282 54.517 54.840 -0.069 0.000 0.923 575 L CB 0.046 42.066 42.059 -0.066 0.000 1.364 575 L HN 0.008 nan 8.230 nan 0.000 0.511 576 I N -0.280 120.196 120.570 -0.157 0.000 2.993 576 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 576 I C -0.427 175.659 176.117 -0.052 0.000 1.215 576 I CA -0.049 61.128 61.300 -0.205 0.000 1.393 576 I CB 0.141 37.778 38.000 -0.605 0.000 1.371 576 I HN 0.122 nan 8.210 nan 0.000 0.602 577 D N 3.224 123.686 120.400 0.102 0.000 2.391 577 D HA 0.490 5.130 4.640 -0.000 0.000 0.245 577 D C 0.375 176.825 176.300 0.250 0.000 1.069 577 D CA -0.570 53.518 54.000 0.146 0.000 0.831 577 D CB 1.838 42.717 40.800 0.133 0.000 1.204 577 D HN 0.777 nan 8.370 nan 0.000 0.503 578 G N 1.855 110.772 108.800 0.195 0.000 3.453 578 G HA2 0.148 4.108 3.960 -0.000 0.000 0.263 578 G HA3 0.148 4.108 3.960 -0.000 0.000 0.263 578 G C 0.344 175.422 174.900 0.298 0.000 1.060 578 G CA -0.122 45.125 45.100 0.245 0.000 0.793 578 G HN 0.483 nan 8.290 nan 0.000 0.532 579 S N 0.483 116.317 115.700 0.224 0.000 2.593 579 S HA 0.744 5.214 4.470 -0.000 0.000 0.269 579 S C -0.394 174.388 174.600 0.303 0.000 1.334 579 S CA -0.395 57.916 58.200 0.185 0.000 1.015 579 S CB 0.946 64.193 63.200 0.078 0.000 0.912 579 S HN 1.113 nan 8.310 nan 0.000 0.541 580 F N -1.507 118.464 119.950 0.036 0.000 2.765 580 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 580 F C -2.213 173.593 175.800 0.009 0.000 1.136 580 F CA -1.213 56.807 58.000 0.032 0.000 0.952 580 F CB 0.468 39.497 39.000 0.049 0.000 1.268 580 F HN 0.524 nan 8.300 nan 0.000 0.441 581 N N 1.633 120.298 118.700 -0.059 0.000 2.295 581 N HA 0.557 5.297 4.740 -0.000 0.000 0.293 581 N C -1.385 174.143 175.510 0.030 0.000 1.040 581 N CA -1.041 51.910 53.050 -0.165 0.000 0.840 581 N CB 2.260 40.691 38.487 -0.093 0.000 1.468 581 N HN 0.613 nan 8.380 nan 0.000 0.478 582 R N 0.928 121.391 120.500 -0.062 0.000 2.707 582 R HA 0.447 4.787 4.340 -0.000 0.000 0.270 582 R C -0.125 176.221 176.300 0.076 0.000 1.083 582 R CA -0.177 55.894 56.100 -0.047 0.000 1.182 582 R CB 0.705 30.828 30.300 -0.294 0.000 1.084 582 R HN 0.491 nan 8.270 nan 0.000 0.528 583 I N 1.005 121.696 120.570 0.202 0.000 2.355 583 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 583 I C -0.180 176.002 176.117 0.107 0.000 0.999 583 I CA -0.508 60.874 61.300 0.137 0.000 1.163 583 I CB 1.896 39.958 38.000 0.103 0.000 1.316 583 I HN 0.507 nan 8.210 nan 0.000 0.454 584 S N 4.653 120.403 115.700 0.084 0.000 2.515 584 S HA 0.321 4.791 4.470 -0.000 0.000 0.285 584 S C 1.097 175.754 174.600 0.094 0.000 1.265 584 S CA 0.733 58.970 58.200 0.062 0.000 1.079 584 S CB 0.709 63.937 63.200 0.046 0.000 0.877 584 S HN 1.122 nan 8.310 nan 0.000 0.493 585 G N 2.344 111.167 108.800 0.038 0.000 2.339 585 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.209 585 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.209 585 G C 0.742 175.620 174.900 -0.037 0.000 1.015 585 G CA 0.023 45.163 45.100 0.067 0.000 0.635 585 G HN 0.575 nan 8.290 nan 0.000 0.499 586 L N 1.908 122.994 121.223 -0.229 0.000 2.127 586 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 586 L C 3.053 179.312 176.870 -1.019 0.000 1.089 586 L CA 2.090 56.584 54.840 -0.577 0.000 0.757 586 L CB -0.375 41.320 42.059 -0.606 0.000 0.899 586 L HN 0.623 nan 8.230 nan 0.000 0.434 587 E N -0.086 119.497 120.200 -1.028 0.000 2.204 587 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 587 E C 1.003 177.291 176.600 -0.519 0.000 0.990 587 E CA 1.237 56.919 56.400 -1.196 0.000 0.821 587 E CB -0.533 28.896 29.700 -0.450 0.000 0.750 587 E HN 0.592 nan 8.360 nan 0.000 0.477 588 N N 0.933 119.462 118.700 -0.285 0.000 2.336 588 N HA 0.014 4.754 4.740 -0.000 0.000 0.189 588 N C 0.225 175.710 175.510 -0.042 0.000 1.113 588 N CA 0.138 53.128 53.050 -0.100 0.000 0.858 588 N CB 0.315 38.773 38.487 -0.048 0.000 0.970 588 N HN 0.149 nan 8.380 nan 0.000 0.471 589 E N 1.453 121.610 120.200 -0.071 0.000 2.408 589 E HA 0.082 4.432 4.350 -0.000 0.000 0.259 589 E C 0.391 177.039 176.600 0.080 0.000 1.110 589 E CA -0.027 56.396 56.400 0.038 0.000 0.929 589 E CB 0.835 30.563 29.700 0.046 0.000 0.971 589 E HN -0.032 nan 8.360 nan 0.000 0.438 590 R N 0.196 120.746 120.500 0.082 0.000 2.265 590 R HA 0.379 4.719 4.340 -0.000 0.000 0.314 590 R C 1.087 177.437 176.300 0.083 0.000 1.053 590 R CA 0.215 56.360 56.100 0.076 0.000 0.931 590 R CB 0.285 30.617 30.300 0.053 0.000 1.024 590 R HN 0.820 nan 8.270 nan 0.000 0.457 591 G N 2.349 111.197 108.800 0.080 0.000 2.254 591 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 591 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 591 G C 0.113 175.038 174.900 0.043 0.000 1.003 591 G CA -0.153 44.975 45.100 0.048 0.000 0.622 591 G HN 0.541 nan 8.290 nan 0.000 0.507 592 F N 2.155 122.068 119.950 -0.062 0.000 2.604 592 F HA 0.328 4.855 4.527 -0.000 0.000 0.393 592 F C 1.407 177.145 175.800 -0.103 0.000 1.043 592 F CA 1.168 59.104 58.000 -0.107 0.000 1.227 592 F CB 0.829 39.759 39.000 -0.117 0.000 1.016 592 F HN 0.003 nan 8.300 nan 0.000 0.556 593 V N 4.808 124.151 119.914 -0.952 0.000 2.599 593 V HA 0.531 4.651 4.120 -0.000 0.000 0.237 593 V C 1.158 176.587 176.094 -1.108 0.000 1.081 593 V CA 0.728 62.592 62.300 -0.727 0.000 1.107 593 V CB -0.337 31.198 31.823 -0.479 0.000 0.808 593 V HN 1.113 nan 8.190 nan 0.000 0.486 594 G N -1.917 105.985 108.800 -1.497 0.000 2.313 594 G HA2 0.376 4.336 3.960 -0.000 0.000 0.296 594 G HA3 0.376 4.336 3.960 -0.000 0.000 0.296 594 G C -2.005 172.499 174.900 -0.659 0.000 1.356 594 G CA -0.806 43.700 45.100 -0.991 0.000 0.833 594 G HN -0.020 nan 8.290 nan 0.000 0.552 595 Y N 0.696 120.867 120.300 -0.215 0.000 2.301 595 Y HA 0.482 5.032 4.550 -0.000 0.000 0.328 595 Y C 1.831 177.534 175.900 -0.330 0.000 1.242 595 Y CA 0.638 58.630 58.100 -0.179 0.000 1.323 595 Y CB 1.448 39.876 38.460 -0.054 0.000 1.266 595 Y HN 0.794 nan 8.280 nan 0.000 0.527 596 A N 1.899 124.581 122.820 -0.231 0.000 1.849 596 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 596 A C 2.362 179.552 177.584 -0.656 0.000 1.202 596 A CA 2.333 54.013 52.037 -0.594 0.000 0.629 596 A CB -1.370 17.165 19.000 -0.774 0.000 0.834 596 A HN 0.843 nan 8.150 nan 0.000 0.447 597 V N 1.000 120.626 119.914 -0.480 0.000 2.277 597 V HA -0.371 3.749 4.120 -0.000 0.000 0.255 597 V C 1.772 177.740 176.094 -0.211 0.000 1.074 597 V CA 3.198 65.324 62.300 -0.290 0.000 1.058 597 V CB -0.888 30.756 31.823 -0.298 0.000 0.656 597 V HN 0.649 nan 8.190 nan 0.000 0.449 598 D N -0.196 120.110 120.400 -0.155 0.000 2.310 598 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 598 D C 1.636 177.843 176.300 -0.155 0.000 0.965 598 D CA 1.298 55.238 54.000 -0.100 0.000 0.879 598 D CB -0.110 40.677 40.800 -0.022 0.000 0.921 598 D HN 0.528 nan 8.370 nan 0.000 0.510 599 L N 0.370 121.437 121.223 -0.261 0.000 2.741 599 L HA 0.195 4.535 4.340 -0.000 0.000 0.237 599 L C -0.103 176.632 176.870 -0.225 0.000 1.178 599 L CA -0.141 54.543 54.840 -0.259 0.000 0.973 599 L CB 0.672 42.478 42.059 -0.421 0.000 1.255 599 L HN -0.277 nan 8.230 nan 0.000 0.498 600 V N -0.904 118.854 119.914 -0.260 0.000 3.049 600 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 600 V C -0.588 175.312 176.094 -0.324 0.000 1.148 600 V CA -0.892 61.227 62.300 -0.302 0.000 0.990 600 V CB 3.133 34.735 31.823 -0.369 0.000 1.039 600 V HN -0.110 nan 8.190 nan 0.000 0.430 601 K N 1.881 122.030 120.400 -0.418 0.000 2.371 601 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 601 K C -2.033 174.276 176.600 -0.485 0.000 0.934 601 K CA -0.507 55.592 56.287 -0.312 0.000 0.798 601 K CB 1.888 34.309 32.500 -0.133 0.000 1.204 601 K HN 0.571 nan 8.250 nan 0.000 0.427 602 F N 3.538 123.526 119.950 0.064 0.000 2.547 602 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 602 F C -1.654 174.177 175.800 0.052 0.000 1.121 602 F CA -2.074 55.965 58.000 0.066 0.000 0.911 602 F CB 2.254 41.301 39.000 0.079 0.000 1.179 602 F HN 0.293 nan 8.300 nan 0.000 0.443 603 P HA -0.119 nan 4.420 nan 0.000 0.242 603 P C 0.683 178.061 177.300 0.129 0.000 1.116 603 P CA 1.034 64.228 63.100 0.156 0.000 0.954 603 P CB 0.918 32.696 31.700 0.131 0.000 0.908 604 S N 4.505 120.272 115.700 0.111 0.000 2.767 604 S HA -0.337 4.133 4.470 -0.000 0.000 0.535 604 S C 1.667 176.316 174.600 0.082 0.000 0.927 604 S CA 2.575 60.828 58.200 0.088 0.000 3.369 604 S CB -1.457 61.780 63.200 0.062 0.000 2.336 604 S HN 0.682 nan 8.310 nan 0.000 0.547 605 D N 1.901 122.337 120.400 0.059 0.000 2.158 605 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 605 D C 1.626 177.944 176.300 0.030 0.000 0.995 605 D CA 1.597 55.620 54.000 0.040 0.000 0.846 605 D CB -0.856 39.959 40.800 0.026 0.000 0.941 605 D HN 0.658 nan 8.370 nan 0.000 0.456 606 L N 1.043 122.285 121.223 0.031 0.000 2.873 606 L HA 0.088 4.428 4.340 -0.000 0.000 0.252 606 L C 2.144 179.003 176.870 -0.018 0.000 1.266 606 L CA -0.023 54.800 54.840 -0.028 0.000 1.111 606 L CB -0.604 41.423 42.059 -0.053 0.000 1.440 606 L HN 0.090 nan 8.230 nan 0.000 0.427 607 E N 0.576 120.813 120.200 0.061 0.000 2.110 607 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 607 E C 1.953 178.612 176.600 0.097 0.000 0.988 607 E CA 1.208 57.686 56.400 0.130 0.000 0.804 607 E CB 0.290 30.063 29.700 0.121 0.000 0.745 607 E HN 0.427 nan 8.360 nan 0.000 0.458 608 V N 1.297 121.231 119.914 0.032 0.000 2.220 608 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 608 V C 2.490 178.596 176.094 0.020 0.000 1.056 608 V CA 1.910 64.232 62.300 0.037 0.000 1.016 608 V CB -0.942 30.871 31.823 -0.017 0.000 0.639 608 V HN 0.262 nan 8.190 nan 0.000 0.446 609 L N 1.330 122.457 121.223 -0.161 0.000 2.113 609 L HA -0.264 4.076 4.340 -0.000 0.000 0.221 609 L C 2.552 179.388 176.870 -0.057 0.000 1.084 609 L CA 2.555 57.237 54.840 -0.265 0.000 0.787 609 L CB -1.731 39.792 42.059 -0.892 0.000 0.893 609 L HN 0.439 nan 8.230 nan 0.000 0.440 610 G N -1.294 107.596 108.800 0.149 0.000 2.511 610 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 610 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 610 G C 1.658 176.710 174.900 0.254 0.000 1.218 610 G CA 0.854 46.284 45.100 0.551 0.000 0.788 610 G HN 0.542 nan 8.290 nan 0.000 0.560 611 G N 0.414 109.289 108.800 0.125 0.000 2.476 611 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 611 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 611 G C 1.629 176.588 174.900 0.097 0.000 1.164 611 G CA 1.227 46.362 45.100 0.059 0.000 0.768 611 G HN 0.393 nan 8.290 nan 0.000 0.560 612 F N 1.206 121.150 119.950 -0.011 0.000 2.022 612 F HA 0.060 4.587 4.527 -0.000 0.000 0.293 612 F C 2.523 178.242 175.800 -0.134 0.000 1.142 612 F CA 1.344 59.310 58.000 -0.057 0.000 1.177 612 F CB -0.623 38.320 39.000 -0.095 0.000 0.982 612 F HN 0.034 nan 8.300 nan 0.000 0.473 613 L N -1.133 119.797 121.223 -0.489 0.000 2.129 613 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 613 L C 1.832 178.153 176.870 -0.915 0.000 1.087 613 L CA 1.662 55.993 54.840 -0.848 0.000 0.757 613 L CB -0.585 40.986 42.059 -0.814 0.000 0.896 613 L HN 0.265 nan 8.230 nan 0.000 0.434 614 F N -2.399 117.451 119.950 -0.167 0.000 2.362 614 F HA 0.440 4.967 4.527 -0.000 0.000 0.264 614 F C 1.662 177.368 175.800 -0.156 0.000 0.905 614 F CA 0.385 58.297 58.000 -0.148 0.000 1.142 614 F CB -0.710 38.218 39.000 -0.120 0.000 1.250 614 F HN 0.037 nan 8.300 nan 0.000 0.771 615 G N 1.630 110.424 108.800 -0.010 0.000 2.488 615 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 615 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 615 G C 0.240 175.100 174.900 -0.067 0.000 1.209 615 G CA 0.111 45.170 45.100 -0.069 0.000 0.929 615 G HN 0.549 nan 8.290 nan 0.000 0.578 616 N N 0.831 119.652 118.700 0.201 0.000 2.461 616 N HA 0.182 4.922 4.740 -0.000 0.000 0.188 616 N C 1.241 176.921 175.510 0.284 0.000 1.134 616 N CA 0.821 54.074 53.050 0.339 0.000 0.878 616 N CB -0.052 38.660 38.487 0.374 0.000 0.972 616 N HN 1.159 nan 8.380 nan 0.000 0.456 617 S N 0.538 116.326 115.700 0.147 0.000 2.599 617 S HA 0.053 4.523 4.470 -0.000 0.000 0.303 617 S C 0.256 174.855 174.600 -0.003 0.000 1.267 617 S CA -0.534 57.709 58.200 0.071 0.000 1.055 617 S CB 0.742 63.993 63.200 0.085 0.000 0.790 617 S HN 0.081 nan 8.310 nan 0.000 0.500 618 V N 2.682 122.538 119.914 -0.096 0.000 3.113 618 V HA 0.696 4.816 4.120 -0.000 0.000 0.316 618 V C 0.023 175.967 176.094 -0.250 0.000 1.125 618 V CA -0.951 61.200 62.300 -0.248 0.000 1.026 618 V CB 2.021 33.665 31.823 -0.299 0.000 1.080 618 V HN 0.869 nan 8.190 nan 0.000 0.444 619 V N 1.594 121.281 119.914 -0.379 0.000 2.769 619 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 619 V C -0.454 175.422 176.094 -0.363 0.000 1.061 619 V CA -0.345 61.761 62.300 -0.323 0.000 0.931 619 V CB 2.047 33.661 31.823 -0.349 0.000 1.010 619 V HN 0.850 nan 8.190 nan 0.000 0.433 620 V N 0.506 120.288 119.914 -0.220 0.000 3.182 620 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 620 V C 0.689 176.726 176.094 -0.096 0.000 1.240 620 V CA -0.635 61.565 62.300 -0.167 0.000 1.063 620 V CB 1.939 33.704 31.823 -0.096 0.000 1.076 620 V HN 0.645 nan 8.190 nan 0.000 0.446 621 E N 1.404 121.568 120.200 -0.060 0.000 2.007 621 E HA -0.004 4.345 4.350 -0.000 0.000 0.194 621 E C 1.025 177.612 176.600 -0.021 0.000 0.999 621 E CA 2.104 58.486 56.400 -0.030 0.000 0.811 621 E CB -0.229 29.464 29.700 -0.012 0.000 0.762 621 E HN 1.032 nan 8.360 nan 0.000 0.450 622 T N -2.869 111.676 114.554 -0.016 0.000 2.831 622 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 622 T C 1.161 175.856 174.700 -0.009 0.000 1.070 622 T CA -0.808 61.286 62.100 -0.010 0.000 1.010 622 T CB 1.198 70.064 68.868 -0.003 0.000 1.264 622 T HN 0.007 nan 8.240 nan 0.000 0.532 623 L N 0.436 121.656 121.223 -0.006 0.000 1.994 623 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 623 L C 2.279 179.150 176.870 0.002 0.000 1.071 623 L CA 1.996 56.834 54.840 -0.003 0.000 0.745 623 L CB -0.594 41.464 42.059 -0.001 0.000 0.892 623 L HN 0.758 nan 8.230 nan 0.000 0.431 624 D N 0.119 120.522 120.400 0.005 0.000 2.157 624 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 624 D C 1.580 177.889 176.300 0.015 0.000 1.004 624 D CA 1.957 55.963 54.000 0.010 0.000 0.854 624 D CB -0.328 40.478 40.800 0.010 0.000 0.936 624 D HN 0.473 nan 8.370 nan 0.000 0.446 625 D N 0.944 121.352 120.400 0.013 0.000 2.084 625 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 625 D C 2.147 178.460 176.300 0.021 0.000 0.990 625 D CA 1.411 55.423 54.000 0.021 0.000 0.826 625 D CB -0.589 40.219 40.800 0.015 0.000 0.971 625 D HN 0.185 nan 8.370 nan 0.000 0.453 626 A N 1.005 123.829 122.820 0.006 0.000 1.859 626 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 626 A C 2.407 180.001 177.584 0.017 0.000 1.198 626 A CA 1.477 53.515 52.037 0.002 0.000 0.629 626 A CB -0.959 18.035 19.000 -0.009 0.000 0.830 626 A HN 0.214 nan 8.150 nan 0.000 0.446 627 I N -1.026 119.554 120.570 0.017 0.000 2.076 627 I HA -0.305 3.865 4.170 -0.000 0.000 0.237 627 I C 2.734 178.873 176.117 0.035 0.000 1.059 627 I CA 1.884 63.197 61.300 0.023 0.000 1.317 627 I CB -0.543 37.467 38.000 0.018 0.000 1.037 627 I HN 0.383 nan 8.210 nan 0.000 0.398 628 R N 1.134 121.656 120.500 0.036 0.000 2.154 628 R HA -0.250 4.090 4.340 -0.000 0.000 0.248 628 R C 2.143 178.489 176.300 0.076 0.000 1.155 628 R CA 2.107 58.235 56.100 0.046 0.000 0.979 628 R CB -0.418 29.907 30.300 0.041 0.000 0.869 628 R HN 0.437 nan 8.270 nan 0.000 0.452 629 M N -0.024 119.628 119.600 0.085 0.000 2.287 629 M HA -0.083 4.396 4.480 -0.000 0.000 0.266 629 M C 2.239 178.632 176.300 0.154 0.000 1.079 629 M CA 1.340 56.725 55.300 0.141 0.000 1.146 629 M CB -0.053 32.596 32.600 0.082 0.000 1.374 629 M HN -0.024 nan 8.290 nan 0.000 0.435 630 K N 0.461 120.912 120.400 0.086 0.000 2.097 630 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 630 K C 1.764 178.419 176.600 0.091 0.000 1.049 630 K CA 1.432 57.767 56.287 0.079 0.000 0.933 630 K CB 0.065 32.592 32.500 0.045 0.000 0.717 630 K HN 0.336 nan 8.250 nan 0.000 0.442 631 K N 0.633 121.077 120.400 0.074 0.000 2.097 631 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 631 K C 2.078 178.714 176.600 0.060 0.000 1.049 631 K CA 1.337 57.657 56.287 0.055 0.000 0.933 631 K CB -0.027 32.496 32.500 0.038 0.000 0.717 631 K HN 0.109 nan 8.250 nan 0.000 0.442 632 K N 0.476 120.932 120.400 0.093 0.000 1.975 632 K HA -0.137 4.183 4.320 -0.000 0.000 0.217 632 K C 1.420 178.038 176.600 0.030 0.000 1.037 632 K CA 1.436 57.746 56.287 0.039 0.000 0.971 632 K CB -0.206 32.330 32.500 0.060 0.000 0.749 632 K HN 0.002 nan 8.250 nan 0.000 0.444 633 Y N 1.890 122.195 120.300 0.009 0.000 2.621 633 Y HA 0.000 4.550 4.550 -0.000 0.000 0.330 633 Y C -0.012 175.898 175.900 0.017 0.000 1.219 633 Y CA 0.771 58.879 58.100 0.013 0.000 1.286 633 Y CB -1.177 37.293 38.460 0.017 0.000 1.053 633 Y HN 0.278 nan 8.280 nan 0.000 0.498 634 R N -0.824 119.766 120.500 0.151 0.000 3.034 634 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 634 R C -1.264 175.098 176.300 0.103 0.000 0.861 634 R CA 0.354 56.512 56.100 0.096 0.000 0.588 634 R CB -2.610 27.727 30.300 0.061 0.000 1.035 634 R HN 0.434 nan 8.270 nan 0.000 0.488 635 L N 1.922 123.213 121.223 0.113 0.000 2.559 635 L HA -0.021 4.319 4.340 -0.000 0.000 0.274 635 L C 1.118 178.024 176.870 0.059 0.000 1.205 635 L CA 0.551 55.441 54.840 0.082 0.000 0.907 635 L CB 0.229 42.317 42.059 0.048 0.000 1.153 635 L HN 0.647 nan 8.230 nan 0.000 0.490 636 N N -0.009 118.727 118.700 0.059 0.000 2.235 636 N HA 0.005 4.744 4.740 -0.000 0.000 0.209 636 N C 0.235 175.772 175.510 0.044 0.000 1.122 636 N CA -0.295 52.783 53.050 0.047 0.000 0.845 636 N CB 0.363 38.879 38.487 0.047 0.000 1.004 636 N HN 0.515 nan 8.380 nan 0.000 0.499 637 T N -0.210 114.372 114.554 0.047 0.000 2.912 637 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 637 T C -0.282 174.434 174.700 0.027 0.000 0.989 637 T CA -0.763 61.365 62.100 0.047 0.000 0.995 637 T CB 0.944 69.851 68.868 0.065 0.000 1.077 637 T HN 0.050 nan 8.240 nan 0.000 0.531 638 R N 1.450 121.964 120.500 0.023 0.000 2.457 638 R HA 0.626 4.966 4.340 -0.000 0.000 0.284 638 R C -0.722 175.572 176.300 -0.010 0.000 1.024 638 R CA -0.453 55.652 56.100 0.009 0.000 1.025 638 R CB 0.792 31.100 30.300 0.013 0.000 1.063 638 R HN 0.529 nan 8.270 nan 0.000 0.493 639 I N 1.365 121.923 120.570 -0.019 0.000 2.512 639 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 639 I C -0.619 175.474 176.117 -0.041 0.000 1.069 639 I CA -0.700 60.573 61.300 -0.045 0.000 1.056 639 I CB 2.170 40.147 38.000 -0.039 0.000 1.229 639 I HN 0.584 nan 8.210 nan 0.000 0.429 640 A N 3.570 126.354 122.820 -0.060 0.000 2.355 640 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 640 A C -0.109 177.437 177.584 -0.064 0.000 1.117 640 A CA -0.587 51.422 52.037 -0.047 0.000 0.785 640 A CB 1.500 20.478 19.000 -0.036 0.000 1.254 640 A HN 0.707 nan 8.150 nan 0.000 0.453 641 T N -0.076 114.452 114.554 -0.043 0.000 2.929 641 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 641 T C 1.102 175.783 174.700 -0.031 0.000 1.014 641 T CA -0.703 61.371 62.100 -0.043 0.000 1.051 641 T CB 0.612 69.464 68.868 -0.027 0.000 1.028 641 T HN 0.425 nan 8.240 nan 0.000 0.485 642 L N 0.536 121.742 121.223 -0.028 0.000 2.189 642 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 642 L C 1.890 178.758 176.870 -0.004 0.000 1.097 642 L CA 1.296 56.133 54.840 -0.004 0.000 0.764 642 L CB -0.577 41.485 42.059 0.005 0.000 0.900 642 L HN 0.688 nan 8.230 nan 0.000 0.436 643 D N -0.124 120.271 120.400 -0.009 0.000 2.310 643 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 643 D C 1.741 178.038 176.300 -0.005 0.000 0.965 643 D CA 1.229 55.225 54.000 -0.007 0.000 0.879 643 D CB 0.180 40.976 40.800 -0.007 0.000 0.921 643 D HN 0.451 nan 8.370 nan 0.000 0.510 644 G N 0.224 109.021 108.800 -0.005 0.000 2.184 644 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 644 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 644 G C 0.263 175.162 174.900 -0.003 0.000 0.995 644 G CA -0.154 44.945 45.100 -0.002 0.000 0.651 644 G HN 0.311 nan 8.290 nan 0.000 0.511 645 E N -0.679 119.517 120.200 -0.006 0.000 2.376 645 E HA 0.790 5.139 4.350 -0.000 0.000 0.254 645 E C -0.017 176.579 176.600 -0.007 0.000 1.213 645 E CA -0.155 56.242 56.400 -0.005 0.000 0.945 645 E CB 1.175 30.872 29.700 -0.006 0.000 1.057 645 E HN 0.628 nan 8.360 nan 0.000 0.479 646 L N 0.193 121.413 121.223 -0.005 0.000 2.556 646 L HA 0.514 4.854 4.340 -0.000 0.000 0.257 646 L C -1.920 174.948 176.870 -0.003 0.000 0.955 646 L CA -0.205 54.631 54.840 -0.006 0.000 0.850 646 L CB 1.635 43.693 42.059 -0.002 0.000 1.398 646 L HN 0.538 nan 8.230 nan 0.000 0.412 647 I N 3.141 123.709 120.570 -0.004 0.000 2.468 647 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 647 I C 0.150 176.268 176.117 0.002 0.000 1.039 647 I CA -0.584 60.716 61.300 0.000 0.000 1.074 647 I CB 2.144 40.145 38.000 0.002 0.000 1.228 647 I HN 0.792 nan 8.210 nan 0.000 0.436 648 S N 3.788 119.490 115.700 0.003 0.000 2.572 648 S HA 0.092 4.562 4.470 -0.000 0.000 0.267 648 S C 1.464 176.069 174.600 0.008 0.000 1.361 648 S CA 0.102 58.304 58.200 0.003 0.000 1.009 648 S CB 1.174 64.375 63.200 0.002 0.000 0.888 648 S HN 0.835 nan 8.310 nan 0.000 0.553 649 G N 0.320 109.126 108.800 0.009 0.000 2.470 649 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 649 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 649 G C 1.448 176.359 174.900 0.019 0.000 1.121 649 G CA 0.166 45.277 45.100 0.017 0.000 0.766 649 G HN 0.742 nan 8.290 nan 0.000 0.553 650 R N -0.499 120.009 120.500 0.014 0.000 2.317 650 R HA 0.215 4.555 4.340 -0.000 0.000 0.208 650 R C 1.532 177.840 176.300 0.014 0.000 0.914 650 R CA 0.560 56.668 56.100 0.014 0.000 1.060 650 R CB 0.322 30.628 30.300 0.011 0.000 1.015 650 R HN 0.390 nan 8.270 nan 0.000 0.498 651 G N 0.001 108.808 108.800 0.013 0.000 2.154 651 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.186 651 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.186 651 G C -0.070 174.835 174.900 0.009 0.000 1.000 651 G CA -0.114 44.993 45.100 0.012 0.000 0.664 651 G HN 0.387 nan 8.290 nan 0.000 0.513 652 A N 0.518 123.342 122.820 0.006 0.000 2.354 652 A HA 0.742 5.062 4.320 -0.000 0.000 0.281 652 A C 0.401 177.987 177.584 0.004 0.000 1.174 652 A CA -0.158 51.882 52.037 0.005 0.000 0.828 652 A CB 0.230 19.232 19.000 0.003 0.000 1.099 652 A HN 0.684 nan 8.150 nan 0.000 0.516 653 I N 2.600 123.172 120.570 0.004 0.000 2.331 653 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 653 I C 0.082 176.200 176.117 0.002 0.000 0.998 653 I CA 0.099 61.401 61.300 0.003 0.000 1.267 653 I CB 1.702 39.704 38.000 0.003 0.000 1.386 653 I HN 0.540 nan 8.210 nan 0.000 0.476 654 T N 4.107 118.662 114.554 0.001 0.000 2.876 654 T HA 0.811 5.161 4.350 -0.000 0.000 0.289 654 T C -0.022 174.679 174.700 0.001 0.000 1.014 654 T CA -0.702 61.399 62.100 0.001 0.000 0.986 654 T CB 2.101 70.970 68.868 0.001 0.000 1.021 654 T HN 0.964 nan 8.240 nan 0.000 0.458 655 G N -0.003 108.798 108.800 0.001 0.000 2.321 655 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 655 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 655 G C -0.048 174.853 174.900 0.001 0.000 1.287 655 G CA 0.237 45.337 45.100 0.001 0.000 0.846 655 G HN 1.218 nan 8.290 nan 0.000 0.508 656 G N -0.208 108.592 108.800 0.001 0.000 2.222 656 G HA2 0.020 3.980 3.960 -0.000 0.000 0.234 656 G HA3 0.020 3.980 3.960 -0.000 0.000 0.234 656 G C 0.434 175.335 174.900 0.001 0.000 0.698 656 G CA 1.329 46.430 45.100 0.001 0.000 1.094 656 G HN 0.837 nan 8.290 nan 0.000 0.316 657 R N 0.000 120.501 120.500 0.002 0.000 2.786 657 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 657 R CA 0.000 56.101 56.100 0.002 0.000 0.921 657 R CB 0.000 30.302 30.300 0.003 0.000 0.687 657 R HN 0.000 nan 8.270 nan 0.000 0.535