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 3mxn_1_A DATA FIRST_RESID 475 DATA SEQUENCE ENSINLSIAM DLYSPPFVYL SVLMASKPKE VTTVKVKAFI VTLTGNLSSS DATA SEQUENCE GGIWSITAKV SDGTAYLDVD FVDEILTSLI GFSVPEMKQS KKDPLQYQKF DATA SEQUENCE LEGLQKCQRD LIDLCCLMTI SFNPSLSKAM VLALQDVNME HLENLKKRLN DATA SEQUENCE K 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 475 E HA 0.000 nan 4.350 nan 0.000 0.291 475 E C 0.000 176.608 176.600 0.013 0.000 1.382 475 E CA 0.000 56.407 56.400 0.011 0.000 0.976 475 E CB 0.000 29.709 29.700 0.016 0.000 0.812 476 N N 1.412 120.119 118.700 0.012 0.000 2.234 476 N HA 0.179 4.933 4.740 0.024 0.000 0.227 476 N C -0.865 174.654 175.510 0.015 0.000 1.151 476 N CA 0.208 53.266 53.050 0.012 0.000 0.865 476 N CB 0.615 39.107 38.487 0.008 0.000 1.066 476 N HN 0.295 nan 8.380 nan 0.000 0.515 477 S N -0.150 115.562 115.700 0.019 0.000 2.595 477 S HA 0.826 5.310 4.470 0.024 0.000 0.281 477 S C -0.692 173.927 174.600 0.032 0.000 1.117 477 S CA -0.965 57.248 58.200 0.023 0.000 0.873 477 S CB 1.412 64.624 63.200 0.019 0.000 1.108 477 S HN 0.231 nan 8.310 nan 0.000 0.477 478 I N -0.179 120.413 120.570 0.037 0.000 2.769 478 I HA 0.551 4.735 4.170 0.024 0.000 0.298 478 I C -0.700 175.441 176.117 0.041 0.000 1.128 478 I CA -1.062 60.267 61.300 0.049 0.000 1.031 478 I CB 1.839 39.883 38.000 0.073 0.000 1.235 478 I HN 0.604 nan 8.210 nan 0.000 0.423 479 N N 3.591 122.313 118.700 0.038 0.000 2.406 479 N HA 0.064 4.818 4.740 0.024 0.000 0.265 479 N C 0.480 176.011 175.510 0.034 0.000 1.203 479 N CA -0.091 52.976 53.050 0.029 0.000 0.945 479 N CB 0.948 39.447 38.487 0.021 0.000 1.165 479 N HN 0.834 nan 8.380 nan 0.000 0.485 480 L N 3.353 124.596 121.223 0.033 0.000 2.191 480 L HA -0.030 4.325 4.340 0.024 0.000 0.212 480 L C 1.734 178.622 176.870 0.031 0.000 1.103 480 L CA 1.514 56.376 54.840 0.038 0.000 0.769 480 L CB -0.525 41.552 42.059 0.031 0.000 0.908 480 L HN 0.502 nan 8.230 nan 0.000 0.438 481 S N -0.504 115.209 115.700 0.021 0.000 2.547 481 S HA 0.019 4.503 4.470 0.024 0.000 0.235 481 S C 1.581 176.185 174.600 0.007 0.000 0.980 481 S CA 1.117 59.326 58.200 0.014 0.000 0.941 481 S CB -0.450 62.756 63.200 0.010 0.000 0.763 481 S HN 0.698 nan 8.310 nan 0.000 0.532 482 I N -2.426 118.147 120.570 0.005 0.000 4.025 482 I HA 0.484 4.669 4.170 0.024 0.000 0.336 482 I C 1.667 177.761 176.117 -0.037 0.000 1.390 482 I CA -0.105 61.182 61.300 -0.021 0.000 1.099 482 I CB -0.102 37.877 38.000 -0.034 0.000 1.049 482 I HN 0.062 nan 8.210 nan 0.000 0.394 483 A N 2.093 124.927 122.820 0.024 0.000 1.865 483 A HA -0.144 4.190 4.320 0.024 0.000 0.217 483 A C 2.336 179.957 177.584 0.062 0.000 1.191 483 A CA 2.078 54.173 52.037 0.097 0.000 0.623 483 A CB -0.562 18.523 19.000 0.142 0.000 0.826 483 A HN 0.529 nan 8.150 nan 0.000 0.444 484 M N -0.732 118.888 119.600 0.033 0.000 2.159 484 M HA -0.150 4.344 4.480 0.024 0.000 0.263 484 M C 1.418 177.695 176.300 -0.039 0.000 1.063 484 M CA 1.471 56.780 55.300 0.014 0.000 1.110 484 M CB -0.534 32.073 32.600 0.011 0.000 1.374 484 M HN 0.306 nan 8.290 nan 0.000 0.411 485 D N 0.523 120.888 120.400 -0.059 0.000 2.178 485 D HA -0.089 4.566 4.640 0.024 0.000 0.201 485 D C 1.920 178.122 176.300 -0.162 0.000 0.980 485 D CA 1.219 55.175 54.000 -0.074 0.000 0.842 485 D CB -0.039 40.729 40.800 -0.053 0.000 0.948 485 D HN 0.366 nan 8.370 nan 0.000 0.472 486 L N -1.684 119.344 121.223 -0.325 0.000 2.408 486 L HA 0.045 4.399 4.340 0.024 0.000 0.215 486 L C 1.104 177.605 176.870 -0.614 0.000 1.081 486 L CA 0.461 54.929 54.840 -0.620 0.000 0.840 486 L CB 0.118 41.499 42.059 -1.130 0.000 1.002 486 L HN 0.045 nan 8.230 nan 0.000 0.468 487 Y N -1.254 119.037 120.300 -0.015 0.000 2.563 487 Y HA 0.171 4.736 4.550 0.025 0.000 0.250 487 Y C 1.291 177.173 175.900 -0.031 0.000 1.126 487 Y CA -0.737 57.353 58.100 -0.017 0.000 1.231 487 Y CB 0.593 39.049 38.460 -0.006 0.000 1.288 487 Y HN -0.038 nan 8.280 nan 0.000 0.537 488 S N 2.984 118.713 115.700 0.048 0.000 2.549 488 S HA 0.255 4.740 4.470 0.024 0.000 0.279 488 S C -2.505 172.065 174.600 -0.050 0.000 1.321 488 S CA -1.337 56.864 58.200 0.002 0.000 1.054 488 S CB 0.736 63.920 63.200 -0.028 0.000 0.899 488 S HN 0.014 nan 8.310 nan 0.000 0.497 489 P HA 0.281 nan 4.420 nan 0.000 0.274 489 P C -2.218 174.972 177.300 -0.184 0.000 1.231 489 P CA -1.778 61.282 63.100 -0.066 0.000 0.790 489 P CB 0.566 32.265 31.700 -0.003 0.000 0.951 490 P HA 0.125 nan 4.420 nan 0.000 0.252 490 P C -0.266 176.952 177.300 -0.138 0.000 1.218 490 P CA 0.612 63.608 63.100 -0.173 0.000 0.807 490 P CB 0.129 31.755 31.700 -0.124 0.000 1.072 491 F N -1.651 118.213 119.950 -0.144 0.000 2.807 491 F HA 0.590 5.127 4.527 0.017 0.000 0.316 491 F C -1.133 174.465 175.800 -0.338 0.000 1.162 491 F CA -1.850 56.021 58.000 -0.215 0.000 0.910 491 F CB 0.454 39.313 39.000 -0.235 0.000 1.314 491 F HN -0.193 nan 8.300 nan 0.000 0.454 492 V N -1.624 118.234 119.914 -0.093 0.000 3.105 492 V HA 0.743 4.877 4.120 0.024 0.000 0.311 492 V C -1.850 173.946 176.094 -0.498 0.000 1.282 492 V CA -1.304 60.788 62.300 -0.346 0.000 1.065 492 V CB 1.980 33.696 31.823 -0.179 0.000 1.136 492 V HN 0.848 nan 8.190 nan 0.000 0.469 493 Y N -0.155 120.166 120.300 0.035 0.000 2.393 493 Y HA 0.644 5.212 4.550 0.031 0.000 0.341 493 Y C 1.009 176.870 175.900 -0.065 0.000 0.988 493 Y CA -0.912 57.185 58.100 -0.005 0.000 1.078 493 Y CB 1.659 40.118 38.460 -0.003 0.000 1.203 493 Y HN 0.468 nan 8.280 nan 0.000 0.453 494 L N 0.849 122.113 121.223 0.067 0.000 2.046 494 L HA -0.221 4.134 4.340 0.024 0.000 0.208 494 L C 2.267 179.098 176.870 -0.065 0.000 1.077 494 L CA 1.815 56.621 54.840 -0.058 0.000 0.747 494 L CB -0.468 41.530 42.059 -0.103 0.000 0.896 494 L HN 0.797 nan 8.230 nan 0.000 0.432 495 S N -0.656 115.031 115.700 -0.022 0.000 2.370 495 S HA -0.156 4.329 4.470 0.024 0.000 0.226 495 S C 1.910 176.493 174.600 -0.028 0.000 1.033 495 S CA 1.333 59.507 58.200 -0.044 0.000 1.011 495 S CB -0.888 62.280 63.200 -0.053 0.000 0.852 495 S HN 0.180 nan 8.310 nan 0.000 0.457 496 V N 1.994 121.917 119.914 0.015 0.000 2.358 496 V HA -0.078 4.056 4.120 0.024 0.000 0.246 496 V C 2.491 178.569 176.094 -0.027 0.000 1.047 496 V CA 1.638 63.945 62.300 0.011 0.000 1.035 496 V CB -0.960 30.903 31.823 0.065 0.000 0.658 496 V HN 0.492 nan 8.190 nan 0.000 0.452 497 L N -0.301 120.892 121.223 -0.050 0.000 1.989 497 L HA -0.189 4.166 4.340 0.024 0.000 0.211 497 L C 2.339 179.162 176.870 -0.079 0.000 1.071 497 L CA 2.262 57.053 54.840 -0.082 0.000 0.749 497 L CB -0.602 41.383 42.059 -0.123 0.000 0.890 497 L HN 0.166 nan 8.230 nan 0.000 0.431 498 M N -0.309 119.221 119.600 -0.116 0.000 2.159 498 M HA -0.075 4.419 4.480 0.024 0.000 0.263 498 M C 2.446 178.725 176.300 -0.034 0.000 1.063 498 M CA 1.718 56.957 55.300 -0.102 0.000 1.110 498 M CB -1.938 30.578 32.600 -0.139 0.000 1.374 498 M HN 0.468 nan 8.290 nan 0.000 0.411 499 A N 0.342 123.143 122.820 -0.031 0.000 2.019 499 A HA -0.110 4.224 4.320 0.024 0.000 0.219 499 A C 2.347 179.929 177.584 -0.004 0.000 1.164 499 A CA 1.976 54.005 52.037 -0.015 0.000 0.644 499 A CB -0.863 18.127 19.000 -0.017 0.000 0.805 499 A HN 0.621 nan 8.150 nan 0.000 0.449 500 S N -0.949 114.747 115.700 -0.006 0.000 2.555 500 S HA -0.023 4.461 4.470 0.024 0.000 0.230 500 S C 0.540 175.154 174.600 0.022 0.000 0.978 500 S CA 0.650 58.851 58.200 0.003 0.000 0.934 500 S CB -0.264 62.930 63.200 -0.010 0.000 0.766 500 S HN 0.403 nan 8.310 nan 0.000 0.533 501 K N 1.355 121.776 120.400 0.035 0.000 3.653 501 K HA -0.084 4.250 4.320 0.024 0.000 0.275 501 K C -2.595 174.049 176.600 0.072 0.000 0.962 501 K CA 0.601 56.923 56.287 0.058 0.000 0.773 501 K CB -2.232 30.292 32.500 0.040 0.000 1.463 501 K HN 0.484 nan 8.250 nan 0.000 0.450 502 P HA 0.031 nan 4.420 nan 0.000 0.267 502 P C 0.602 177.945 177.300 0.072 0.000 1.200 502 P CA -0.027 63.135 63.100 0.103 0.000 0.772 502 P CB 0.692 32.496 31.700 0.174 0.000 0.855 503 K N 0.470 120.895 120.400 0.042 0.000 2.367 503 K HA 0.097 4.431 4.320 0.024 0.000 0.195 503 K C 0.972 177.570 176.600 -0.003 0.000 1.060 503 K CA 0.653 56.950 56.287 0.017 0.000 1.022 503 K CB 0.669 33.179 32.500 0.017 0.000 0.894 503 K HN 0.688 nan 8.250 nan 0.000 0.540 504 E N -0.444 119.759 120.200 0.006 0.000 2.339 504 E HA 0.354 4.719 4.350 0.024 0.000 0.262 504 E C -0.598 175.992 176.600 -0.017 0.000 0.934 504 E CA -0.965 55.430 56.400 -0.009 0.000 0.802 504 E CB 1.589 31.295 29.700 0.011 0.000 1.275 504 E HN -0.336 nan 8.360 nan 0.000 0.427 505 V N 1.642 121.535 119.914 -0.036 0.000 2.557 505 V HA 0.070 4.204 4.120 0.024 0.000 0.301 505 V C -0.218 175.900 176.094 0.039 0.000 1.026 505 V CA 0.676 62.955 62.300 -0.036 0.000 1.137 505 V CB 0.391 32.193 31.823 -0.036 0.000 0.917 505 V HN 0.693 nan 8.190 nan 0.000 0.484 506 T N 3.994 118.602 114.554 0.089 0.000 2.848 506 T HA 0.430 4.795 4.350 0.024 0.000 0.285 506 T C -0.138 174.660 174.700 0.164 0.000 0.995 506 T CA -0.444 61.746 62.100 0.150 0.000 0.970 506 T CB 1.555 70.525 68.868 0.170 0.000 0.976 506 T HN 0.674 nan 8.240 nan 0.000 0.441 507 T N 3.093 117.752 114.554 0.176 0.000 2.770 507 T HA 0.681 5.046 4.350 0.024 0.000 0.283 507 T C 0.040 174.852 174.700 0.186 0.000 0.988 507 T CA -0.647 61.543 62.100 0.149 0.000 0.957 507 T CB 0.927 69.860 68.868 0.109 0.000 0.930 507 T HN 0.618 nan 8.240 nan 0.000 0.443 508 V N 0.719 120.700 119.914 0.112 0.000 3.102 508 V HA 0.757 4.891 4.120 0.024 0.000 0.312 508 V C -0.855 175.268 176.094 0.049 0.000 1.135 508 V CA -1.298 61.050 62.300 0.081 0.000 1.022 508 V CB 2.274 34.094 31.823 -0.004 0.000 1.056 508 V HN 0.723 nan 8.190 nan 0.000 0.436 509 K N 1.344 121.769 120.400 0.042 0.000 2.274 509 K HA 0.782 5.116 4.320 0.024 0.000 0.262 509 K C -1.044 175.561 176.600 0.008 0.000 0.961 509 K CA -0.563 55.740 56.287 0.027 0.000 0.833 509 K CB 1.891 34.420 32.500 0.048 0.000 1.102 509 K HN 1.130 nan 8.250 nan 0.000 0.436 510 V N 0.290 120.179 119.914 -0.042 0.000 2.962 510 V HA 0.542 4.676 4.120 0.024 0.000 0.313 510 V C -1.019 174.935 176.094 -0.234 0.000 1.099 510 V CA -1.131 61.097 62.300 -0.120 0.000 0.971 510 V CB 1.712 33.465 31.823 -0.117 0.000 1.028 510 V HN 0.761 nan 8.190 nan 0.000 0.430 511 K N 2.244 122.326 120.400 -0.531 0.000 2.262 511 K HA 0.804 5.138 4.320 0.024 0.000 0.282 511 K C -0.366 176.080 176.600 -0.257 0.000 1.066 511 K CA 0.177 56.158 56.287 -0.510 0.000 0.901 511 K CB 0.970 32.917 32.500 -0.922 0.000 1.089 511 K HN 1.288 nan 8.250 nan 0.000 0.476 512 A N 3.667 126.423 122.820 -0.108 0.000 2.594 512 A HA 0.723 5.058 4.320 0.024 0.000 0.291 512 A C -1.495 176.152 177.584 0.105 0.000 1.105 512 A CA -0.870 51.151 52.037 -0.026 0.000 0.694 512 A CB 0.737 19.679 19.000 -0.097 0.000 1.291 512 A HN 0.702 nan 8.150 nan 0.000 0.410 513 F N -0.841 119.100 119.950 -0.015 0.000 2.611 513 F HA 0.855 5.396 4.527 0.023 0.000 0.324 513 F C -0.862 174.971 175.800 0.054 0.000 1.061 513 F CA -1.509 56.501 58.000 0.016 0.000 0.954 513 F CB 0.994 39.996 39.000 0.003 0.000 1.301 513 F HN 0.373 nan 8.300 nan 0.000 0.482 514 I N 2.649 123.279 120.570 0.099 0.000 2.312 514 I HA 0.159 4.343 4.170 0.024 0.000 0.291 514 I C 0.645 176.799 176.117 0.061 0.000 1.031 514 I CA -0.539 60.773 61.300 0.021 0.000 1.293 514 I CB 1.585 39.647 38.000 0.103 0.000 1.403 514 I HN 0.660 nan 8.210 nan 0.000 0.484 515 V N 4.051 123.909 119.914 -0.094 0.000 2.323 515 V HA -0.087 4.047 4.120 0.024 0.000 0.244 515 V C 0.933 177.076 176.094 0.082 0.000 1.041 515 V CA 1.527 63.864 62.300 0.062 0.000 1.025 515 V CB -0.313 31.531 31.823 0.035 0.000 0.656 515 V HN 0.860 nan 8.190 nan 0.000 0.451 516 T N -1.201 113.374 114.554 0.034 0.000 2.886 516 T HA 0.470 4.835 4.350 0.024 0.000 0.330 516 T C -1.270 173.447 174.700 0.029 0.000 1.488 516 T CA -0.626 61.490 62.100 0.028 0.000 1.054 516 T CB 1.092 69.961 68.868 0.003 0.000 1.348 516 T HN 0.064 nan 8.240 nan 0.000 0.489 517 L N 3.069 124.307 121.223 0.025 0.000 2.439 517 L HA 0.395 4.749 4.340 0.024 0.000 0.269 517 L C 1.698 178.583 176.870 0.024 0.000 1.179 517 L CA -0.139 54.720 54.840 0.031 0.000 0.828 517 L CB 1.024 43.091 42.059 0.013 0.000 1.106 517 L HN 0.976 nan 8.230 nan 0.000 0.467 518 T N -2.608 111.967 114.554 0.036 0.000 3.043 518 T HA 0.386 4.750 4.350 0.024 0.000 0.272 518 T C 0.373 175.091 174.700 0.030 0.000 0.990 518 T CA 0.112 62.226 62.100 0.024 0.000 0.897 518 T CB 0.608 69.488 68.868 0.020 0.000 1.111 518 T HN 0.734 nan 8.240 nan 0.000 0.529 519 G N 0.590 109.415 108.800 0.041 0.000 2.660 519 G HA2 0.550 4.525 3.960 0.024 0.000 0.290 519 G HA3 0.550 4.525 3.960 0.024 0.000 0.290 519 G C -1.636 173.292 174.900 0.046 0.000 1.432 519 G CA -0.942 44.184 45.100 0.045 0.000 0.807 519 G HN 0.073 nan 8.290 nan 0.000 0.485 520 N N -0.662 118.069 118.700 0.050 0.000 2.415 520 N HA 0.258 5.012 4.740 0.024 0.000 0.248 520 N C 0.026 175.583 175.510 0.077 0.000 1.271 520 N CA -0.493 52.590 53.050 0.055 0.000 0.913 520 N CB 1.242 39.766 38.487 0.062 0.000 1.129 520 N HN 0.453 nan 8.380 nan 0.000 0.444 521 L N 0.784 122.050 121.223 0.073 0.000 2.418 521 L HA 0.196 4.550 4.340 0.024 0.000 0.274 521 L C 0.295 177.293 176.870 0.214 0.000 1.135 521 L CA 0.532 55.441 54.840 0.114 0.000 0.870 521 L CB 0.065 42.141 42.059 0.027 0.000 1.154 521 L HN 0.401 nan 8.230 nan 0.000 0.462 522 S N 2.120 117.978 115.700 0.262 0.000 2.537 522 S HA 0.583 5.067 4.470 0.024 0.000 0.301 522 S C 0.618 175.397 174.600 0.298 0.000 1.092 522 S CA -0.088 58.255 58.200 0.238 0.000 1.048 522 S CB 1.401 64.689 63.200 0.147 0.000 1.053 522 S HN 0.813 nan 8.310 nan 0.000 0.501 523 S N 1.743 117.527 115.700 0.139 0.000 2.593 523 S HA 0.202 4.686 4.470 0.024 0.000 0.236 523 S C 0.407 174.949 174.600 -0.096 0.000 0.991 523 S CA -0.166 57.969 58.200 -0.109 0.000 0.963 523 S CB -0.554 62.485 63.200 -0.268 0.000 0.865 523 S HN 0.874 nan 8.310 nan 0.000 0.488 524 S N 1.072 116.766 115.700 -0.011 0.000 2.552 524 S HA 0.465 4.949 4.470 0.024 0.000 0.289 524 S C 1.420 176.002 174.600 -0.030 0.000 1.304 524 S CA 0.301 58.493 58.200 -0.014 0.000 1.063 524 S CB 0.081 63.291 63.200 0.016 0.000 0.848 524 S HN 1.667 nan 8.310 nan 0.000 0.499 525 G N 2.147 110.924 108.800 -0.037 0.000 2.184 525 G HA2 0.076 4.051 3.960 0.024 0.000 0.264 525 G HA3 0.076 4.051 3.960 0.024 0.000 0.264 525 G C 1.191 176.050 174.900 -0.068 0.000 0.975 525 G CA 0.487 45.564 45.100 -0.039 0.000 0.642 525 G HN 2.480 nan 8.290 nan 0.000 0.536 526 G N -0.925 107.808 108.800 -0.111 0.000 2.143 526 G HA2 -0.027 3.947 3.960 0.024 0.000 0.248 526 G HA3 -0.027 3.947 3.960 0.024 0.000 0.248 526 G C 0.400 175.173 174.900 -0.211 0.000 0.991 526 G CA 1.141 46.144 45.100 -0.161 0.000 0.689 526 G HN 2.266 nan 8.290 nan 0.000 0.522 527 I N -5.285 115.164 120.570 -0.201 0.000 3.074 527 I HA 0.803 4.987 4.170 0.024 0.000 0.310 527 I C -0.061 175.952 176.117 -0.173 0.000 1.153 527 I CA -2.433 58.754 61.300 -0.188 0.000 0.993 527 I CB 1.163 39.144 38.000 -0.032 0.000 1.237 527 I HN -0.024 nan 8.210 nan 0.000 0.443 528 W N 2.493 123.832 121.300 0.065 0.000 2.272 528 W HA 0.603 5.274 4.660 0.019 0.000 0.318 528 W C 0.222 176.787 176.519 0.077 0.000 1.255 528 W CA -0.154 57.235 57.345 0.074 0.000 1.200 528 W CB 1.484 30.994 29.460 0.083 0.000 1.170 528 W HN 0.703 nan 8.180 nan 0.000 0.549 529 S N 3.349 119.269 115.700 0.367 0.000 2.564 529 S HA 0.839 5.323 4.470 0.024 0.000 0.274 529 S C -1.296 173.436 174.600 0.221 0.000 1.124 529 S CA -0.937 57.414 58.200 0.252 0.000 0.869 529 S CB 2.142 65.447 63.200 0.175 0.000 1.105 529 S HN 0.560 nan 8.310 nan 0.000 0.472 530 I N 1.437 122.133 120.570 0.210 0.000 2.842 530 I HA 0.553 4.737 4.170 0.024 0.000 0.297 530 I C -1.150 175.103 176.117 0.227 0.000 1.380 530 I CA -0.356 61.048 61.300 0.173 0.000 1.018 530 I CB 2.423 40.479 38.000 0.094 0.000 1.311 530 I HN 1.071 nan 8.210 nan 0.000 0.439 531 T N 3.315 117.968 114.554 0.165 0.000 2.895 531 T HA 0.941 5.305 4.350 0.024 0.000 0.283 531 T C -0.574 174.224 174.700 0.163 0.000 1.014 531 T CA -0.490 61.704 62.100 0.158 0.000 1.037 531 T CB 1.899 70.822 68.868 0.092 0.000 1.006 531 T HN 0.869 nan 8.240 nan 0.000 0.468 532 A N 1.845 124.772 122.820 0.178 0.000 2.587 532 A HA 0.750 5.084 4.320 0.024 0.000 0.293 532 A C -0.855 176.777 177.584 0.081 0.000 1.087 532 A CA -1.111 51.022 52.037 0.159 0.000 0.692 532 A CB 1.658 20.840 19.000 0.303 0.000 1.291 532 A HN 0.952 nan 8.150 nan 0.000 0.407 533 K N 1.322 121.747 120.400 0.041 0.000 2.263 533 K HA 0.576 4.910 4.320 0.024 0.000 0.272 533 K C -0.408 176.184 176.600 -0.013 0.000 1.033 533 K CA -0.417 55.873 56.287 0.007 0.000 0.884 533 K CB 0.918 33.397 32.500 -0.034 0.000 1.107 533 K HN 0.851 nan 8.250 nan 0.000 0.460 534 V N 0.065 119.955 119.914 -0.040 0.000 2.975 534 V HA 0.707 4.841 4.120 0.024 0.000 0.318 534 V C -0.507 175.465 176.094 -0.203 0.000 1.077 534 V CA -0.683 61.526 62.300 -0.152 0.000 1.000 534 V CB 1.659 33.411 31.823 -0.119 0.000 1.066 534 V HN 0.698 nan 8.190 nan 0.000 0.452 535 S N 0.277 115.696 115.700 -0.468 0.000 2.549 535 S HA 0.516 5.001 4.470 0.024 0.000 0.280 535 S C -0.387 174.027 174.600 -0.311 0.000 1.109 535 S CA -0.003 57.946 58.200 -0.419 0.000 0.905 535 S CB 1.892 64.785 63.200 -0.512 0.000 1.081 535 S HN 1.129 nan 8.310 nan 0.000 0.477 536 D N 1.754 122.056 120.400 -0.163 0.000 2.402 536 D HA 0.261 4.915 4.640 0.024 0.000 0.216 536 D C 1.205 177.518 176.300 0.023 0.000 1.128 536 D CA 0.569 54.540 54.000 -0.049 0.000 0.833 536 D CB -0.078 40.706 40.800 -0.026 0.000 0.971 536 D HN 1.037 nan 8.370 nan 0.000 0.503 537 G N 0.449 109.235 108.800 -0.023 0.000 2.195 537 G HA2 -0.346 3.628 3.960 0.024 0.000 0.246 537 G HA3 -0.346 3.628 3.960 0.024 0.000 0.246 537 G C 1.093 175.928 174.900 -0.107 0.000 0.984 537 G CA 0.919 46.003 45.100 -0.026 0.000 0.633 537 G HN 0.663 nan 8.290 nan 0.000 0.525 538 T N -3.449 111.032 114.554 -0.121 0.000 2.955 538 T HA 0.757 5.122 4.350 0.024 0.000 0.251 538 T C 0.763 175.359 174.700 -0.174 0.000 1.002 538 T CA 1.572 63.587 62.100 -0.141 0.000 0.970 538 T CB 0.831 69.636 68.868 -0.104 0.000 1.091 538 T HN 2.004 nan 8.240 nan 0.000 0.495 539 A N -0.038 122.641 122.820 -0.235 0.000 2.586 539 A HA 0.677 5.012 4.320 0.024 0.000 0.290 539 A C -2.113 175.246 177.584 -0.375 0.000 1.086 539 A CA -1.064 50.819 52.037 -0.257 0.000 0.665 539 A CB 0.540 19.454 19.000 -0.142 0.000 1.279 539 A HN 0.244 nan 8.150 nan 0.000 0.423 540 Y N -0.536 119.714 120.300 -0.085 0.000 2.352 540 Y HA 0.712 5.276 4.550 0.023 0.000 0.326 540 Y C -0.086 175.750 175.900 -0.107 0.000 1.166 540 Y CA -0.612 57.427 58.100 -0.102 0.000 1.182 540 Y CB 1.790 40.204 38.460 -0.077 0.000 1.216 540 Y HN 0.636 nan 8.280 nan 0.000 0.474 541 L N 2.770 124.029 121.223 0.060 0.000 2.505 541 L HA 0.478 4.833 4.340 0.024 0.000 0.266 541 L C -1.636 175.233 176.870 -0.001 0.000 0.954 541 L CA -0.623 54.212 54.840 -0.009 0.000 0.852 541 L CB 1.619 43.627 42.059 -0.085 0.000 1.282 541 L HN 0.507 nan 8.230 nan 0.000 0.403 542 D N 3.459 123.867 120.400 0.014 0.000 2.312 542 D HA 0.538 5.193 4.640 0.024 0.000 0.252 542 D C -0.355 175.944 176.300 -0.001 0.000 1.150 542 D CA 0.430 54.437 54.000 0.012 0.000 0.870 542 D CB 1.579 42.393 40.800 0.023 0.000 1.153 542 D HN 0.447 nan 8.370 nan 0.000 0.457 543 V N -0.495 119.397 119.914 -0.036 0.000 3.040 543 V HA 0.591 4.725 4.120 0.024 0.000 0.312 543 V C -0.444 175.588 176.094 -0.103 0.000 1.115 543 V CA -0.963 61.267 62.300 -0.116 0.000 0.998 543 V CB 2.720 34.369 31.823 -0.290 0.000 1.042 543 V HN 0.266 nan 8.190 nan 0.000 0.433 544 D N 1.160 121.488 120.400 -0.120 0.000 2.268 544 D HA 0.559 5.213 4.640 0.024 0.000 0.249 544 D C -1.414 174.776 176.300 -0.183 0.000 1.008 544 D CA 0.025 54.006 54.000 -0.031 0.000 0.939 544 D CB 2.114 42.928 40.800 0.023 0.000 1.170 544 D HN 0.522 nan 8.370 nan 0.000 0.468 545 F N 0.641 120.622 119.950 0.053 0.000 2.469 545 F HA 0.176 4.716 4.527 0.021 0.000 0.332 545 F C 0.582 176.423 175.800 0.070 0.000 1.103 545 F CA -1.073 56.959 58.000 0.054 0.000 0.979 545 F CB 1.593 40.621 39.000 0.046 0.000 1.137 545 F HN 0.023 nan 8.300 nan 0.000 0.463 546 V N -0.054 119.987 119.914 0.211 0.000 2.872 546 V HA 0.002 4.137 4.120 0.024 0.000 0.307 546 V C 0.959 177.173 176.094 0.200 0.000 1.072 546 V CA -0.368 62.031 62.300 0.164 0.000 1.148 546 V CB 0.809 32.701 31.823 0.114 0.000 0.954 546 V HN 0.918 nan 8.190 nan 0.000 0.490 547 D N 2.237 122.745 120.400 0.179 0.000 2.133 547 D HA -0.222 4.432 4.640 0.024 0.000 0.195 547 D C 1.659 178.090 176.300 0.219 0.000 0.997 547 D CA 2.268 56.399 54.000 0.219 0.000 0.840 547 D CB 0.097 40.992 40.800 0.158 0.000 0.947 547 D HN 0.891 nan 8.370 nan 0.000 0.452 548 E N -0.243 120.052 120.200 0.158 0.000 2.118 548 E HA -0.109 4.256 4.350 0.024 0.000 0.195 548 E C 2.241 178.920 176.600 0.132 0.000 0.992 548 E CA 0.841 57.323 56.400 0.135 0.000 0.804 548 E CB -0.147 29.613 29.700 0.099 0.000 0.741 548 E HN 0.478 nan 8.360 nan 0.000 0.458 549 I N 0.207 120.862 120.570 0.141 0.000 2.202 549 I HA -0.260 3.924 4.170 0.024 0.000 0.242 549 I C 2.036 178.194 176.117 0.068 0.000 1.091 549 I CA 0.988 62.358 61.300 0.117 0.000 1.368 549 I CB -0.172 37.935 38.000 0.179 0.000 1.058 549 I HN 0.103 nan 8.210 nan 0.000 0.410 550 L N -0.246 121.031 121.223 0.091 0.000 2.093 550 L HA -0.162 4.192 4.340 0.024 0.000 0.208 550 L C 2.596 179.461 176.870 -0.008 0.000 1.085 550 L CA 1.310 56.139 54.840 -0.018 0.000 0.755 550 L CB -0.933 41.131 42.059 0.008 0.000 0.904 550 L HN 0.218 nan 8.230 nan 0.000 0.435 551 T N -0.867 113.814 114.554 0.213 0.000 2.720 551 T HA -0.176 4.189 4.350 0.024 0.000 0.268 551 T C 2.159 176.941 174.700 0.137 0.000 1.037 551 T CA 1.757 64.022 62.100 0.276 0.000 1.144 551 T CB -0.122 68.930 68.868 0.307 0.000 0.864 551 T HN 0.263 nan 8.240 nan 0.000 0.444 552 S N 1.084 116.837 115.700 0.087 0.000 2.383 552 S HA 0.083 4.567 4.470 0.024 0.000 0.227 552 S C 2.010 176.620 174.600 0.017 0.000 1.026 552 S CA 0.771 59.001 58.200 0.050 0.000 0.981 552 S CB -0.340 62.887 63.200 0.045 0.000 0.818 552 S HN 0.366 nan 8.310 nan 0.000 0.472 553 L N 0.600 121.812 121.223 -0.019 0.000 2.072 553 L HA 0.029 4.383 4.340 0.024 0.000 0.205 553 L C 2.083 178.909 176.870 -0.074 0.000 1.079 553 L CA 1.016 55.818 54.840 -0.063 0.000 0.752 553 L CB -0.467 41.521 42.059 -0.118 0.000 0.906 553 L HN 0.287 nan 8.230 nan 0.000 0.436 554 I N -0.535 119.983 120.570 -0.087 0.000 2.406 554 I HA -0.076 4.108 4.170 0.024 0.000 0.249 554 I C 1.747 177.948 176.117 0.140 0.000 1.122 554 I CA 1.049 62.312 61.300 -0.061 0.000 1.431 554 I CB -0.401 37.495 38.000 -0.173 0.000 1.087 554 I HN 0.460 nan 8.210 nan 0.000 0.424 555 G N 0.620 109.514 108.800 0.158 0.000 2.176 555 G HA2 -0.266 3.708 3.960 0.024 0.000 0.253 555 G HA3 -0.266 3.708 3.960 0.024 0.000 0.253 555 G C 0.018 174.988 174.900 0.116 0.000 0.979 555 G CA -0.391 44.791 45.100 0.135 0.000 0.641 555 G HN 0.227 nan 8.290 nan 0.000 0.530 556 F N 1.367 121.448 119.950 0.219 0.000 2.569 556 F HA 0.651 5.192 4.527 0.023 0.000 0.312 556 F C 0.725 176.805 175.800 0.466 0.000 1.109 556 F CA -0.401 57.784 58.000 0.308 0.000 0.919 556 F CB 2.027 41.278 39.000 0.419 0.000 1.211 556 F HN 0.293 nan 8.300 nan 0.000 0.446 557 S N 0.941 116.910 115.700 0.448 0.000 2.634 557 S HA 0.356 4.840 4.470 0.024 0.000 0.261 557 S C 0.946 175.628 174.600 0.138 0.000 1.271 557 S CA -0.693 57.705 58.200 0.331 0.000 0.985 557 S CB 1.207 64.475 63.200 0.114 0.000 0.968 557 S HN 0.405 nan 8.310 nan 0.000 0.568 558 V N 2.007 121.677 119.914 -0.407 0.000 2.255 558 V HA -0.070 4.065 4.120 0.024 0.000 0.247 558 V C -0.705 175.237 176.094 -0.253 0.000 1.051 558 V CA 1.926 63.845 62.300 -0.635 0.000 1.018 558 V CB -1.948 29.363 31.823 -0.853 0.000 0.641 558 V HN 0.736 nan 8.190 nan 0.000 0.445 559 P HA -0.148 nan 4.420 nan 0.000 0.216 559 P C 1.536 178.834 177.300 -0.004 0.000 1.150 559 P CA 1.378 64.433 63.100 -0.074 0.000 0.837 559 P CB 0.001 31.670 31.700 -0.051 0.000 0.786 560 E N -1.060 119.180 120.200 0.067 0.000 2.072 560 E HA -0.159 4.206 4.350 0.024 0.000 0.191 560 E C 1.978 178.748 176.600 0.283 0.000 0.985 560 E CA 0.888 57.396 56.400 0.180 0.000 0.801 560 E CB -0.585 29.232 29.700 0.195 0.000 0.750 560 E HN 0.143 nan 8.360 nan 0.000 0.452 561 M N 1.422 121.135 119.600 0.188 0.000 2.117 561 M HA -0.197 4.297 4.480 0.024 0.000 0.262 561 M C 1.595 177.822 176.300 -0.120 0.000 1.065 561 M CA 1.792 57.002 55.300 -0.151 0.000 1.114 561 M CB -0.199 32.133 32.600 -0.448 0.000 1.361 561 M HN -0.079 nan 8.290 nan 0.000 0.408 562 K N -0.379 119.966 120.400 -0.091 0.000 2.097 562 K HA -0.144 4.191 4.320 0.024 0.000 0.205 562 K C 2.018 178.600 176.600 -0.030 0.000 1.050 562 K CA 1.094 57.334 56.287 -0.077 0.000 0.938 562 K CB -0.179 32.267 32.500 -0.089 0.000 0.718 562 K HN 0.425 nan 8.250 nan 0.000 0.442 563 Q N 0.396 120.203 119.800 0.012 0.000 2.167 563 Q HA -0.108 4.246 4.340 0.024 0.000 0.202 563 Q C 2.221 178.262 176.000 0.068 0.000 0.970 563 Q CA 1.682 57.506 55.803 0.036 0.000 0.855 563 Q CB -0.117 28.652 28.738 0.051 0.000 0.911 563 Q HN 0.362 nan 8.270 nan 0.000 0.438 564 S N -0.043 115.730 115.700 0.121 0.000 2.453 564 S HA -0.092 4.393 4.470 0.024 0.000 0.231 564 S C 1.843 176.531 174.600 0.147 0.000 1.005 564 S CA 0.876 59.189 58.200 0.189 0.000 0.949 564 S CB -0.026 63.339 63.200 0.274 0.000 0.774 564 S HN 0.209 nan 8.310 nan 0.000 0.510 565 K N 2.157 122.571 120.400 0.024 0.000 2.147 565 K HA -0.090 4.244 4.320 0.024 0.000 0.205 565 K C 2.176 178.670 176.600 -0.176 0.000 1.049 565 K CA 1.504 57.652 56.287 -0.232 0.000 0.936 565 K CB -0.146 32.151 32.500 -0.337 0.000 0.722 565 K HN 0.713 nan 8.250 nan 0.000 0.446 566 K N -0.492 119.866 120.400 -0.070 0.000 2.432 566 K HA -0.061 4.273 4.320 0.024 0.000 0.196 566 K C -0.111 176.485 176.600 -0.005 0.000 1.038 566 K CA 0.763 57.022 56.287 -0.046 0.000 0.986 566 K CB 0.214 32.697 32.500 -0.028 0.000 0.782 566 K HN -0.075 nan 8.250 nan 0.000 0.485 567 D N 1.227 121.647 120.400 0.035 0.000 2.453 567 D HA 0.231 4.886 4.640 0.024 0.000 0.238 567 D C -2.042 174.321 176.300 0.103 0.000 1.088 567 D CA -2.859 51.180 54.000 0.065 0.000 0.854 567 D CB 1.954 42.803 40.800 0.080 0.000 1.076 567 D HN -0.208 nan 8.370 nan 0.000 0.533 568 P HA -0.162 nan 4.420 nan 0.000 0.216 568 P C 1.659 179.041 177.300 0.137 0.000 1.154 568 P CA 1.062 64.229 63.100 0.112 0.000 0.865 568 P CB 0.323 32.066 31.700 0.071 0.000 0.789 569 L N -1.393 119.895 121.223 0.109 0.000 2.093 569 L HA -0.176 4.178 4.340 0.024 0.000 0.208 569 L C 2.644 179.598 176.870 0.138 0.000 1.085 569 L CA 1.282 56.185 54.840 0.104 0.000 0.755 569 L CB -0.810 41.298 42.059 0.081 0.000 0.904 569 L HN 0.011 nan 8.230 nan 0.000 0.435 570 Q N -0.869 119.032 119.800 0.169 0.000 2.079 570 Q HA -0.214 4.141 4.340 0.024 0.000 0.200 570 Q C 2.083 178.226 176.000 0.238 0.000 0.974 570 Q CA 1.568 57.513 55.803 0.236 0.000 0.840 570 Q CB -0.447 28.436 28.738 0.242 0.000 0.898 570 Q HN 0.452 nan 8.270 nan 0.000 0.430 571 Y N 1.881 122.227 120.300 0.077 0.000 2.274 571 Y HA -0.249 4.316 4.550 0.024 0.000 0.290 571 Y C 2.497 178.435 175.900 0.062 0.000 1.145 571 Y CA 1.771 59.903 58.100 0.052 0.000 1.203 571 Y CB -0.027 38.461 38.460 0.047 0.000 0.984 571 Y HN 0.113 nan 8.280 nan 0.000 0.533 572 Q N 0.846 120.696 119.800 0.084 0.000 2.084 572 Q HA -0.181 4.173 4.340 0.024 0.000 0.202 572 Q C 1.959 177.923 176.000 -0.061 0.000 0.978 572 Q CA 2.030 57.830 55.803 -0.006 0.000 0.844 572 Q CB -0.200 28.566 28.738 0.047 0.000 0.898 572 Q HN 0.421 nan 8.270 nan 0.000 0.426 573 K N -0.776 119.644 120.400 0.033 0.000 2.097 573 K HA -0.149 4.185 4.320 0.024 0.000 0.206 573 K C 1.929 178.511 176.600 -0.030 0.000 1.049 573 K CA 1.346 57.702 56.287 0.115 0.000 0.933 573 K CB -0.394 32.320 32.500 0.357 0.000 0.717 573 K HN 0.252 nan 8.250 nan 0.000 0.442 574 F N 1.881 121.467 119.950 -0.606 0.000 2.102 574 F HA -0.130 4.410 4.527 0.022 0.000 0.298 574 F C 1.683 177.132 175.800 -0.585 0.000 1.105 574 F CA 1.244 58.606 58.000 -1.063 0.000 1.239 574 F CB -0.283 37.884 39.000 -1.388 0.000 0.991 574 F HN -0.127 nan 8.300 nan 0.000 0.474 575 L N 0.126 120.864 121.223 -0.810 0.000 2.083 575 L HA -0.205 4.149 4.340 0.024 0.000 0.209 575 L C 2.363 178.943 176.870 -0.482 0.000 1.083 575 L CA 1.715 56.128 54.840 -0.710 0.000 0.752 575 L CB -0.806 41.011 42.059 -0.404 0.000 0.899 575 L HN 0.200 nan 8.230 nan 0.000 0.433 576 E N -0.012 119.998 120.200 -0.317 0.000 2.110 576 E HA -0.158 4.206 4.350 0.024 0.000 0.193 576 E C 2.238 178.712 176.600 -0.210 0.000 0.988 576 E CA 1.031 57.313 56.400 -0.197 0.000 0.804 576 E CB -0.276 29.367 29.700 -0.094 0.000 0.745 576 E HN 0.536 nan 8.360 nan 0.000 0.458 577 G N 1.091 109.748 108.800 -0.237 0.000 2.408 577 G HA2 -0.237 3.737 3.960 0.024 0.000 0.217 577 G HA3 -0.237 3.737 3.960 0.024 0.000 0.217 577 G C 1.527 176.230 174.900 -0.328 0.000 1.150 577 G CA 0.372 45.362 45.100 -0.183 0.000 0.776 577 G HN 0.126 nan 8.290 nan 0.000 0.542 578 L N 0.409 121.285 121.223 -0.578 0.000 2.046 578 L HA -0.064 4.291 4.340 0.024 0.000 0.208 578 L C 2.927 179.588 176.870 -0.349 0.000 1.077 578 L CA 1.985 56.484 54.840 -0.568 0.000 0.747 578 L CB -0.520 41.078 42.059 -0.768 0.000 0.896 578 L HN 0.311 nan 8.230 nan 0.000 0.432 579 Q N -0.841 118.783 119.800 -0.294 0.000 2.119 579 Q HA -0.237 4.117 4.340 0.024 0.000 0.201 579 Q C 2.223 178.127 176.000 -0.160 0.000 0.972 579 Q CA 1.621 57.305 55.803 -0.197 0.000 0.847 579 Q CB -0.232 28.408 28.738 -0.164 0.000 0.903 579 Q HN 0.489 nan 8.270 nan 0.000 0.433 580 K N 0.577 120.882 120.400 -0.157 0.000 2.032 580 K HA -0.210 4.125 4.320 0.024 0.000 0.209 580 K C 2.250 178.771 176.600 -0.131 0.000 1.048 580 K CA 1.500 57.715 56.287 -0.119 0.000 0.927 580 K CB -0.391 32.051 32.500 -0.095 0.000 0.712 580 K HN 0.277 nan 8.250 nan 0.000 0.441 581 C N 1.484 120.680 119.300 -0.174 0.000 2.432 581 C HA -0.117 4.357 4.460 0.024 0.000 0.277 581 C C 2.906 177.787 174.990 -0.181 0.000 1.249 581 C CA 1.539 60.441 59.018 -0.194 0.000 1.725 581 C CB -0.900 26.680 27.740 -0.266 0.000 2.028 581 C HN 0.665 nan 8.230 nan 0.000 0.477 582 Q N -0.029 119.666 119.800 -0.176 0.000 2.061 582 Q HA -0.236 4.119 4.340 0.024 0.000 0.204 582 Q C 2.520 178.456 176.000 -0.107 0.000 0.984 582 Q CA 1.818 57.537 55.803 -0.140 0.000 0.846 582 Q CB -0.242 28.418 28.738 -0.130 0.000 0.902 582 Q HN 0.680 nan 8.270 nan 0.000 0.421 583 R N 0.078 120.520 120.500 -0.098 0.000 2.075 583 R HA -0.115 4.239 4.340 0.024 0.000 0.232 583 R C 1.921 178.182 176.300 -0.065 0.000 1.126 583 R CA 1.406 57.463 56.100 -0.071 0.000 0.963 583 R CB -0.114 30.147 30.300 -0.065 0.000 0.858 583 R HN 0.374 nan 8.270 nan 0.000 0.435 584 D N 0.775 121.127 120.400 -0.081 0.000 2.117 584 D HA -0.134 4.520 4.640 0.024 0.000 0.197 584 D C 1.960 178.214 176.300 -0.076 0.000 0.987 584 D CA 1.073 55.029 54.000 -0.073 0.000 0.829 584 D CB -0.080 40.667 40.800 -0.087 0.000 0.961 584 D HN 0.194 nan 8.370 nan 0.000 0.460 585 L N 0.250 121.408 121.223 -0.108 0.000 2.109 585 L HA -0.041 4.313 4.340 0.024 0.000 0.207 585 L C 2.485 179.332 176.870 -0.038 0.000 1.086 585 L CA 0.431 55.203 54.840 -0.113 0.000 0.760 585 L CB -0.220 41.727 42.059 -0.187 0.000 0.910 585 L HN -0.004 nan 8.230 nan 0.000 0.437 586 I N 0.142 120.693 120.570 -0.032 0.000 2.208 586 I HA -0.296 3.888 4.170 0.024 0.000 0.245 586 I C 1.620 177.749 176.117 0.021 0.000 1.097 586 I CA 1.332 62.634 61.300 0.003 0.000 1.363 586 I CB -0.257 37.735 38.000 -0.013 0.000 1.051 586 I HN 0.259 nan 8.210 nan 0.000 0.413 587 D N 0.445 120.845 120.400 0.000 0.000 2.349 587 D HA 0.082 4.736 4.640 0.024 0.000 0.215 587 D C 0.593 176.907 176.300 0.022 0.000 1.016 587 D CA 0.069 54.071 54.000 0.003 0.000 0.870 587 D CB -0.003 40.789 40.800 -0.013 0.000 0.917 587 D HN 0.051 nan 8.370 nan 0.000 0.524 588 L N 0.952 122.198 121.223 0.037 0.000 2.584 588 L HA -0.012 4.342 4.340 0.024 0.000 0.272 588 L C -0.368 176.564 176.870 0.103 0.000 1.195 588 L CA 0.280 55.154 54.840 0.057 0.000 0.920 588 L CB 0.268 42.360 42.059 0.055 0.000 1.173 588 L HN 0.042 nan 8.230 nan 0.000 0.489 589 C N 6.706 126.051 119.300 0.074 0.000 3.102 589 C HA 0.653 5.128 4.460 0.024 0.000 0.363 589 C C -0.338 174.673 174.990 0.035 0.000 1.048 589 C CA -0.360 58.705 59.018 0.078 0.000 1.330 589 C CB -1.072 26.692 27.740 0.040 0.000 1.771 589 C HN 1.158 nan 8.230 nan 0.000 0.526 590 C N 3.950 123.263 119.300 0.023 0.000 3.272 590 C HA 0.658 5.132 4.460 0.024 0.000 0.363 590 C C -1.145 173.819 174.990 -0.044 0.000 1.514 590 C CA -1.035 57.983 59.018 -0.000 0.000 1.185 590 C CB 0.328 28.087 27.740 0.032 0.000 1.716 590 C HN 0.806 nan 8.230 nan 0.000 0.440 591 L N 1.683 122.875 121.223 -0.052 0.000 2.319 591 L HA 0.482 4.836 4.340 0.024 0.000 0.280 591 L C 0.047 176.905 176.870 -0.020 0.000 1.099 591 L CA 0.273 55.067 54.840 -0.076 0.000 0.828 591 L CB 0.641 42.634 42.059 -0.110 0.000 1.150 591 L HN 0.653 nan 8.230 nan 0.000 0.442 592 M N 2.748 122.331 119.600 -0.029 0.000 2.243 592 M HA 0.303 4.797 4.480 0.024 0.000 0.324 592 M C -0.403 175.891 176.300 -0.010 0.000 1.031 592 M CA -0.389 54.908 55.300 -0.005 0.000 0.949 592 M CB 2.046 34.634 32.600 -0.020 0.000 1.615 592 M HN 0.450 nan 8.290 nan 0.000 0.430 593 T N 4.934 119.493 114.554 0.009 0.000 2.729 593 T HA 0.563 4.927 4.350 0.024 0.000 0.296 593 T C -0.145 174.555 174.700 0.001 0.000 0.928 593 T CA -0.104 62.006 62.100 0.017 0.000 1.045 593 T CB 0.111 68.999 68.868 0.034 0.000 0.902 593 T HN 0.446 nan 8.240 nan 0.000 0.500 594 I N 2.394 122.967 120.570 0.004 0.000 2.436 594 I HA 0.326 4.510 4.170 0.024 0.000 0.289 594 I C 0.282 176.428 176.117 0.047 0.000 1.010 594 I CA -0.789 60.509 61.300 -0.003 0.000 1.098 594 I CB 2.009 39.992 38.000 -0.028 0.000 1.266 594 I HN 0.466 nan 8.210 nan 0.000 0.434 595 S N 6.520 122.249 115.700 0.048 0.000 2.430 595 S HA 0.416 4.900 4.470 0.024 0.000 0.289 595 S C -0.838 173.836 174.600 0.123 0.000 1.143 595 S CA -0.362 57.882 58.200 0.073 0.000 1.067 595 S CB 0.139 63.359 63.200 0.035 0.000 0.964 595 S HN 0.363 nan 8.310 nan 0.000 0.485 596 F N 6.397 126.341 119.950 -0.010 0.000 2.411 596 F HA 0.528 5.065 4.527 0.018 0.000 0.352 596 F C -0.210 175.588 175.800 -0.004 0.000 1.123 596 F CA -1.126 56.865 58.000 -0.014 0.000 1.044 596 F CB 0.983 39.974 39.000 -0.016 0.000 1.135 596 F HN 0.544 nan 8.300 nan 0.000 0.461 597 N N 8.587 126.878 118.700 -0.682 0.000 2.546 597 N HA 0.336 5.090 4.740 0.024 0.000 0.238 597 N C -2.153 172.818 175.510 -0.897 0.000 0.984 597 N CA -2.552 50.151 53.050 -0.579 0.000 0.935 597 N CB 1.586 39.905 38.487 -0.280 0.000 1.122 597 N HN 0.314 nan 8.380 nan 0.000 0.510 598 P HA 0.000 nan 4.420 nan 0.000 0.225 598 P C 0.879 178.024 177.300 -0.259 0.000 1.156 598 P CA 0.680 63.419 63.100 -0.602 0.000 0.787 598 P CB 0.504 32.078 31.700 -0.209 0.000 0.802 599 S N -0.073 115.503 115.700 -0.207 0.000 2.383 599 S HA -0.035 4.450 4.470 0.024 0.000 0.227 599 S C 1.587 176.126 174.600 -0.102 0.000 1.026 599 S CA 1.059 59.191 58.200 -0.114 0.000 0.981 599 S CB -0.586 62.561 63.200 -0.088 0.000 0.818 599 S HN 0.094 nan 8.310 nan 0.000 0.472 600 L N 1.012 122.152 121.223 -0.138 0.000 2.640 600 L HA 0.329 4.683 4.340 0.024 0.000 0.230 600 L C 0.622 177.444 176.870 -0.081 0.000 1.123 600 L CA 0.185 54.969 54.840 -0.093 0.000 0.900 600 L CB -0.367 41.641 42.059 -0.085 0.000 1.146 600 L HN 0.009 nan 8.230 nan 0.000 0.484 601 S N 0.387 116.014 115.700 -0.122 0.000 3.559 601 S HA -0.191 4.294 4.470 0.024 0.000 0.369 601 S C 0.229 174.839 174.600 0.016 0.000 0.987 601 S CA 0.867 59.052 58.200 -0.025 0.000 1.187 601 S CB -1.383 61.847 63.200 0.050 0.000 0.914 601 S HN 0.411 nan 8.310 nan 0.000 0.480 602 K N 0.090 120.446 120.400 -0.073 0.000 2.375 602 K HA 0.817 5.152 4.320 0.024 0.000 0.249 602 K C -0.354 176.270 176.600 0.038 0.000 0.942 602 K CA -0.579 55.706 56.287 -0.003 0.000 0.806 602 K CB 2.409 34.889 32.500 -0.033 0.000 1.227 602 K HN 0.253 nan 8.250 nan 0.000 0.430 603 A N 2.046 124.921 122.820 0.092 0.000 2.422 603 A HA 0.717 5.051 4.320 0.024 0.000 0.302 603 A C -1.410 176.174 177.584 0.001 0.000 1.041 603 A CA -0.671 51.433 52.037 0.112 0.000 0.708 603 A CB 1.574 20.680 19.000 0.176 0.000 1.257 603 A HN 0.687 nan 8.150 nan 0.000 0.414 604 M N 2.960 122.548 119.600 -0.019 0.000 2.259 604 M HA 0.534 5.028 4.480 0.024 0.000 0.304 604 M C -1.539 174.699 176.300 -0.104 0.000 1.019 604 M CA -0.405 54.855 55.300 -0.066 0.000 0.922 604 M CB 1.750 34.337 32.600 -0.021 0.000 1.600 604 M HN 0.362 nan 8.290 nan 0.000 0.433 605 V N 7.325 127.103 119.914 -0.227 0.000 2.427 605 V HA 0.139 4.273 4.120 0.024 0.000 0.268 605 V C 0.980 177.043 176.094 -0.052 0.000 1.046 605 V CA 0.096 62.269 62.300 -0.211 0.000 0.970 605 V CB 0.361 31.890 31.823 -0.490 0.000 1.001 605 V HN 0.961 nan 8.190 nan 0.000 0.476 606 L N 4.082 125.302 121.223 -0.005 0.000 2.354 606 L HA 0.472 4.826 4.340 0.024 0.000 0.212 606 L C 0.915 177.819 176.870 0.057 0.000 1.091 606 L CA 0.800 55.660 54.840 0.033 0.000 0.828 606 L CB 0.059 42.136 42.059 0.029 0.000 0.973 606 L HN 0.744 nan 8.230 nan 0.000 0.461 607 A N -0.018 122.837 122.820 0.058 0.000 2.604 607 A HA 0.726 5.060 4.320 0.024 0.000 0.295 607 A C -1.507 176.124 177.584 0.078 0.000 1.067 607 A CA -0.455 51.625 52.037 0.071 0.000 0.683 607 A CB 1.334 20.369 19.000 0.058 0.000 1.281 607 A HN -0.004 nan 8.150 nan 0.000 0.407 608 L N 0.878 122.153 121.223 0.087 0.000 2.362 608 L HA 0.735 5.089 4.340 0.024 0.000 0.271 608 L C -0.223 176.690 176.870 0.070 0.000 1.002 608 L CA -0.461 54.429 54.840 0.083 0.000 0.818 608 L CB 2.149 44.268 42.059 0.100 0.000 1.298 608 L HN 0.861 nan 8.230 nan 0.000 0.420 609 Q N 1.642 121.481 119.800 0.064 0.000 2.305 609 Q HA 0.268 4.623 4.340 0.024 0.000 0.271 609 Q C -1.610 174.442 176.000 0.085 0.000 1.046 609 Q CA -0.840 55.013 55.803 0.083 0.000 0.798 609 Q CB 2.547 31.349 28.738 0.108 0.000 1.286 609 Q HN 0.503 nan 8.270 nan 0.000 0.435 610 D N 2.144 122.603 120.400 0.098 0.000 2.424 610 D HA 0.086 4.740 4.640 0.024 0.000 0.244 610 D C 0.128 176.534 176.300 0.177 0.000 1.134 610 D CA 0.106 54.167 54.000 0.101 0.000 0.881 610 D CB 1.029 41.877 40.800 0.080 0.000 1.191 610 D HN 0.418 nan 8.370 nan 0.000 0.445 611 V N 0.848 120.860 119.914 0.163 0.000 2.763 611 V HA 0.298 4.433 4.120 0.024 0.000 0.306 611 V C 0.166 176.426 176.094 0.276 0.000 1.059 611 V CA -0.604 61.880 62.300 0.306 0.000 1.138 611 V CB 0.598 32.536 31.823 0.192 0.000 0.940 611 V HN 0.681 nan 8.190 nan 0.000 0.489 612 N N 2.859 121.756 118.700 0.328 0.000 2.831 612 N HA 0.495 5.249 4.740 0.024 0.000 0.276 612 N C 0.185 175.684 175.510 -0.017 0.000 1.416 612 N CA -0.848 52.222 53.050 0.033 0.000 0.799 612 N CB 1.230 39.657 38.487 -0.101 0.000 1.554 612 N HN 0.536 nan 8.380 nan 0.000 0.541 613 M N -0.119 119.456 119.600 -0.041 0.000 2.296 613 M HA 0.051 4.546 4.480 0.024 0.000 0.265 613 M C 1.593 177.863 176.300 -0.050 0.000 1.064 613 M CA 1.585 56.871 55.300 -0.023 0.000 1.109 613 M CB -0.651 31.939 32.600 -0.018 0.000 1.396 613 M HN 0.814 nan 8.290 nan 0.000 0.430 614 E N -1.059 119.061 120.200 -0.133 0.000 2.077 614 E HA -0.262 4.102 4.350 0.024 0.000 0.193 614 E C 1.749 178.298 176.600 -0.084 0.000 0.989 614 E CA 1.861 58.178 56.400 -0.138 0.000 0.800 614 E CB -0.241 29.340 29.700 -0.200 0.000 0.746 614 E HN 0.758 nan 8.360 nan 0.000 0.452 615 H N 0.191 119.276 119.070 0.025 0.000 2.352 615 H HA -0.128 4.438 4.556 0.017 0.000 0.299 615 H C 2.323 177.660 175.328 0.014 0.000 1.097 615 H CA 1.254 57.319 56.048 0.029 0.000 1.311 615 H CB -0.041 29.774 29.762 0.089 0.000 1.377 615 H HN 0.177 nan 8.280 nan 0.000 0.504 616 L N 0.915 122.220 121.223 0.137 0.000 2.012 616 L HA -0.199 4.155 4.340 0.024 0.000 0.210 616 L C 2.098 178.992 176.870 0.039 0.000 1.073 616 L CA 1.596 56.486 54.840 0.084 0.000 0.748 616 L CB -0.119 41.981 42.059 0.067 0.000 0.891 616 L HN 0.329 nan 8.230 nan 0.000 0.431 617 E N -0.354 119.859 120.200 0.021 0.000 2.106 617 E HA -0.231 4.133 4.350 0.024 0.000 0.192 617 E C 1.877 178.474 176.600 -0.004 0.000 0.984 617 E CA 1.578 57.980 56.400 0.004 0.000 0.806 617 E CB -0.220 29.477 29.700 -0.006 0.000 0.750 617 E HN 0.644 nan 8.360 nan 0.000 0.458 618 N N 0.482 119.181 118.700 -0.002 0.000 2.166 618 N HA -0.157 4.597 4.740 0.024 0.000 0.186 618 N C 1.794 177.269 175.510 -0.057 0.000 1.019 618 N CA 0.388 53.425 53.050 -0.022 0.000 0.856 618 N CB 0.012 38.494 38.487 -0.009 0.000 0.993 618 N HN 0.005 nan 8.380 nan 0.000 0.426 619 L N 1.712 122.896 121.223 -0.065 0.000 2.027 619 L HA -0.100 4.254 4.340 0.024 0.000 0.206 619 L C 1.724 178.570 176.870 -0.040 0.000 1.074 619 L CA 1.727 56.511 54.840 -0.094 0.000 0.745 619 L CB -0.319 41.695 42.059 -0.074 0.000 0.898 619 L HN -0.004 nan 8.230 nan 0.000 0.433 620 K N -0.520 119.872 120.400 -0.014 0.000 2.063 620 K HA -0.255 4.079 4.320 0.024 0.000 0.208 620 K C 2.198 178.792 176.600 -0.010 0.000 1.048 620 K CA 1.851 58.136 56.287 -0.004 0.000 0.928 620 K CB -0.239 32.263 32.500 0.003 0.000 0.713 620 K HN 0.257 nan 8.250 nan 0.000 0.442 621 K N 1.259 121.650 120.400 -0.015 0.000 2.057 621 K HA -0.204 4.131 4.320 0.024 0.000 0.207 621 K C 2.245 178.834 176.600 -0.018 0.000 1.049 621 K CA 1.422 57.700 56.287 -0.015 0.000 0.931 621 K CB -0.026 32.465 32.500 -0.016 0.000 0.714 621 K HN -0.034 nan 8.250 nan 0.000 0.440 622 R N 0.446 120.927 120.500 -0.031 0.000 2.105 622 R HA -0.068 4.286 4.340 0.024 0.000 0.239 622 R C 1.753 178.043 176.300 -0.016 0.000 1.135 622 R CA 1.340 57.420 56.100 -0.032 0.000 0.967 622 R CB -0.079 30.183 30.300 -0.063 0.000 0.861 622 R HN 0.235 nan 8.270 nan 0.000 0.442 623 L N 0.509 121.725 121.223 -0.012 0.000 2.592 623 L HA 0.105 4.459 4.340 0.024 0.000 0.227 623 L C 0.267 177.137 176.870 -0.000 0.000 1.127 623 L CA -0.168 54.672 54.840 -0.001 0.000 0.884 623 L CB -0.221 41.841 42.059 0.005 0.000 1.065 623 L HN 0.301 nan 8.230 nan 0.000 0.457 624 N N 1.408 120.106 118.700 -0.003 0.000 2.725 624 N HA -0.213 4.542 4.740 0.024 0.000 0.251 624 N C -0.328 175.182 175.510 0.000 0.000 1.031 624 N CA 0.870 53.919 53.050 -0.002 0.000 0.720 624 N CB -0.535 37.952 38.487 -0.001 0.000 0.930 624 N HN 0.404 nan 8.380 nan 0.000 0.543 625 K N 0.000 120.400 120.400 0.001 0.000 2.780 625 K HA 0.000 4.334 4.320 0.024 0.000 0.191 625 K CA 0.000 56.289 56.287 0.003 0.000 0.838 625 K CB 0.000 32.504 32.500 0.006 0.000 1.064 625 K HN 0.000 nan 8.250 nan 0.000 0.543