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 1sj7_1_C DATA FIRST_RESID 489 DATA SEQUENCE TSAQQALTGT INSSMQAVQA AQATLDDFET LPPLGQDAAS KAWRKNKMDE DATA SEQUENCE SKHEIHSQVD AITAGTASVV NLTAGDPAET DYTAVGCAVT TISSNLTEMS DATA SEQUENCE RGVKLLAALL EDEGGNGRPL LQAAKGLAGA VSELLRSAQP ASAEPRQNLL DATA SEQUENCE QAAGNVGQAS GELLQQ 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 489 T HA 0.000 nan 4.350 nan 0.000 0.228 489 T C 0.000 174.687 174.700 -0.022 0.000 1.109 489 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 489 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 490 S N 0.724 116.407 115.700 -0.029 0.000 3.786 490 S HA 0.233 4.703 4.470 0.000 0.000 0.632 490 S C 0.803 175.369 174.600 -0.058 0.000 2.181 490 S CA 0.470 58.645 58.200 -0.042 0.000 2.807 490 S CB -1.531 61.646 63.200 -0.038 0.000 0.312 490 S HN 2.139 nan 8.310 nan 0.000 1.420 491 A N -0.699 122.077 122.820 -0.075 0.000 2.399 491 A HA 0.472 4.792 4.320 0.000 0.000 0.218 491 A C 0.033 177.552 177.584 -0.108 0.000 2.864 491 A CA 1.116 53.097 52.037 -0.094 0.000 1.547 491 A CB -0.396 18.523 19.000 -0.136 0.000 0.283 491 A HN 1.289 nan 8.150 nan 0.000 0.542 492 Q N -0.967 118.778 119.800 -0.091 0.000 2.374 492 Q HA -0.146 4.194 4.340 0.000 0.000 0.281 492 Q C -0.501 175.433 176.000 -0.110 0.000 1.309 492 Q CA 0.738 56.493 55.803 -0.080 0.000 0.697 492 Q CB -1.571 27.129 28.738 -0.064 0.000 1.114 492 Q HN 0.517 nan 8.270 nan 0.000 0.391 493 Q N -0.065 119.667 119.800 -0.114 0.000 2.465 493 Q HA 0.598 4.938 4.340 0.000 0.000 0.237 493 Q C 0.520 176.474 176.000 -0.077 0.000 1.051 493 Q CA 0.616 56.338 55.803 -0.135 0.000 0.874 493 Q CB 1.172 29.811 28.738 -0.164 0.000 1.207 493 Q HN 0.460 nan 8.270 nan 0.000 0.508 494 A N 3.347 126.132 122.820 -0.059 0.000 2.072 494 A HA -0.044 4.276 4.320 0.000 0.000 0.216 494 A C 1.451 179.029 177.584 -0.010 0.000 1.156 494 A CA 0.526 52.547 52.037 -0.025 0.000 0.701 494 A CB -0.200 18.793 19.000 -0.012 0.000 0.816 494 A HN 0.693 nan 8.150 nan 0.000 0.458 495 L N -0.084 121.136 121.223 -0.006 0.000 2.093 495 L HA -0.097 4.243 4.340 0.000 0.000 0.208 495 L C 2.288 179.174 176.870 0.026 0.000 1.085 495 L CA 2.691 57.553 54.840 0.036 0.000 0.755 495 L CB -0.969 41.157 42.059 0.112 0.000 0.904 495 L HN 0.326 nan 8.230 nan 0.000 0.435 496 T N -0.189 114.366 114.554 0.002 0.000 2.653 496 T HA -0.208 4.142 4.350 0.000 0.000 0.268 496 T C 1.693 176.396 174.700 0.005 0.000 1.035 496 T CA 1.582 63.684 62.100 0.002 0.000 1.154 496 T CB -1.156 67.703 68.868 -0.015 0.000 0.862 496 T HN 0.642 nan 8.240 nan 0.000 0.441 497 G N 0.850 109.650 108.800 -0.001 0.000 2.453 497 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 497 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 497 G C 1.747 176.651 174.900 0.007 0.000 1.201 497 G CA 1.454 46.554 45.100 0.001 0.000 0.784 497 G HN 0.441 nan 8.290 nan 0.000 0.545 498 T N 1.315 115.876 114.554 0.011 0.000 2.624 498 T HA -0.170 4.180 4.350 0.000 0.000 0.268 498 T C 2.382 177.091 174.700 0.015 0.000 1.041 498 T CA 1.425 63.533 62.100 0.015 0.000 1.159 498 T CB -0.253 68.628 68.868 0.022 0.000 0.863 498 T HN 0.213 nan 8.240 nan 0.000 0.434 499 I N 0.996 121.578 120.570 0.020 0.000 2.208 499 I HA -0.205 3.965 4.170 0.000 0.000 0.245 499 I C 2.361 178.486 176.117 0.012 0.000 1.097 499 I CA 1.372 62.684 61.300 0.019 0.000 1.363 499 I CB -0.379 37.637 38.000 0.026 0.000 1.051 499 I HN 0.335 nan 8.210 nan 0.000 0.413 500 N N -0.262 118.443 118.700 0.009 0.000 2.104 500 N HA -0.232 4.508 4.740 0.000 0.000 0.190 500 N C 1.999 177.512 175.510 0.004 0.000 1.024 500 N CA 1.604 54.657 53.050 0.005 0.000 0.853 500 N CB -0.076 38.412 38.487 0.003 0.000 1.008 500 N HN 0.367 nan 8.380 nan 0.000 0.424 501 S N -0.288 115.415 115.700 0.005 0.000 2.371 501 S HA -0.015 4.455 4.470 0.000 0.000 0.224 501 S C 2.026 176.628 174.600 0.004 0.000 1.029 501 S CA 1.042 59.245 58.200 0.004 0.000 0.978 501 S CB -0.280 62.923 63.200 0.005 0.000 0.833 501 S HN 0.085 nan 8.310 nan 0.000 0.466 502 S N 1.032 116.736 115.700 0.006 0.000 2.400 502 S HA -0.077 4.393 4.470 0.000 0.000 0.232 502 S C 2.522 177.124 174.600 0.003 0.000 1.025 502 S CA 1.913 60.117 58.200 0.005 0.000 0.993 502 S CB -0.790 62.414 63.200 0.008 0.000 0.808 502 S HN 0.865 nan 8.310 nan 0.000 0.478 503 M N 0.748 120.350 119.600 0.004 0.000 2.175 503 M HA 0.014 4.494 4.480 0.000 0.000 0.264 503 M C 2.104 178.404 176.300 0.000 0.000 1.063 503 M CA 1.925 57.226 55.300 0.002 0.000 1.119 503 M CB -1.521 31.081 32.600 0.002 0.000 1.377 503 M HN 0.397 nan 8.290 nan 0.000 0.415 504 Q N -0.169 119.631 119.800 0.001 0.000 2.050 504 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 504 Q C 2.416 178.415 176.000 -0.001 0.000 0.980 504 Q CA 1.927 57.730 55.803 -0.000 0.000 0.840 504 Q CB -0.271 28.467 28.738 0.000 0.000 0.898 504 Q HN 0.801 nan 8.270 nan 0.000 0.424 505 A N 0.304 123.124 122.820 -0.000 0.000 1.933 505 A HA -0.142 4.178 4.320 0.000 0.000 0.218 505 A C 2.092 179.675 177.584 -0.003 0.000 1.175 505 A CA 1.571 53.608 52.037 -0.001 0.000 0.628 505 A CB -0.907 18.093 19.000 0.001 0.000 0.814 505 A HN 0.415 nan 8.150 nan 0.000 0.444 506 V N -1.073 118.839 119.914 -0.003 0.000 2.809 506 V HA -0.197 3.923 4.120 0.000 0.000 0.256 506 V C 2.113 178.203 176.094 -0.007 0.000 1.080 506 V CA 2.660 64.956 62.300 -0.005 0.000 1.102 506 V CB -0.540 31.280 31.823 -0.005 0.000 0.705 506 V HN 0.590 nan 8.190 nan 0.000 0.475 507 Q N 0.496 120.292 119.800 -0.006 0.000 2.049 507 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 507 Q C 2.334 178.329 176.000 -0.009 0.000 0.971 507 Q CA 2.134 57.932 55.803 -0.008 0.000 0.833 507 Q CB -0.581 28.154 28.738 -0.006 0.000 0.896 507 Q HN 0.757 nan 8.270 nan 0.000 0.434 508 A N 0.550 123.366 122.820 -0.007 0.000 1.873 508 A HA -0.217 4.103 4.320 0.000 0.000 0.218 508 A C 2.291 179.869 177.584 -0.010 0.000 1.193 508 A CA 2.111 54.143 52.037 -0.007 0.000 0.629 508 A CB -1.397 17.601 19.000 -0.004 0.000 0.826 508 A HN 0.499 nan 8.150 nan 0.000 0.447 509 A N -1.151 121.663 122.820 -0.010 0.000 1.948 509 A HA -0.270 4.050 4.320 0.000 0.000 0.220 509 A C 2.190 179.762 177.584 -0.021 0.000 1.177 509 A CA 2.008 54.037 52.037 -0.014 0.000 0.636 509 A CB -0.597 18.396 19.000 -0.012 0.000 0.815 509 A HN 0.696 nan 8.150 nan 0.000 0.449 510 Q N -0.951 118.837 119.800 -0.019 0.000 2.167 510 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 510 Q C 1.840 177.823 176.000 -0.028 0.000 0.970 510 Q CA 1.068 56.857 55.803 -0.024 0.000 0.855 510 Q CB -0.246 28.481 28.738 -0.019 0.000 0.911 510 Q HN 0.625 nan 8.270 nan 0.000 0.438 511 A N -0.087 122.718 122.820 -0.024 0.000 2.238 511 A HA -0.007 4.314 4.320 0.000 0.000 0.208 511 A C 1.573 179.139 177.584 -0.029 0.000 1.177 511 A CA 1.037 53.059 52.037 -0.025 0.000 0.804 511 A CB -0.132 18.858 19.000 -0.016 0.000 0.823 511 A HN 0.477 nan 8.150 nan 0.000 0.482 512 T N -3.941 110.592 114.554 -0.034 0.000 3.040 512 T HA 0.316 4.666 4.350 0.000 0.000 0.266 512 T C 1.017 175.679 174.700 -0.064 0.000 1.005 512 T CA 0.024 62.101 62.100 -0.038 0.000 0.906 512 T CB -0.331 68.522 68.868 -0.024 0.000 1.082 512 T HN 0.194 nan 8.240 nan 0.000 0.531 513 L N 0.891 122.070 121.223 -0.072 0.000 2.612 513 L HA 0.307 4.647 4.340 0.000 0.000 0.230 513 L C 1.743 178.521 176.870 -0.154 0.000 1.140 513 L CA 0.233 55.010 54.840 -0.105 0.000 0.896 513 L CB -0.123 41.887 42.059 -0.081 0.000 1.065 513 L HN 0.231 nan 8.230 nan 0.000 0.447 514 D N 0.312 120.632 120.400 -0.134 0.000 2.249 514 D HA -0.030 4.610 4.640 0.000 0.000 0.205 514 D C 0.107 176.263 176.300 -0.240 0.000 0.962 514 D CA 0.754 54.662 54.000 -0.154 0.000 0.860 514 D CB 0.363 41.110 40.800 -0.089 0.000 0.955 514 D HN 0.455 nan 8.370 nan 0.000 0.505 515 D N -0.770 119.500 120.400 -0.217 0.000 2.350 515 D HA 0.255 4.895 4.640 0.000 0.000 0.238 515 D C -0.378 175.747 176.300 -0.291 0.000 0.989 515 D CA -0.770 53.074 54.000 -0.259 0.000 0.921 515 D CB 0.306 41.081 40.800 -0.041 0.000 1.297 515 D HN -0.204 nan 8.370 nan 0.000 0.490 516 F N -0.130 119.828 119.950 0.014 0.000 2.418 516 F HA 0.281 4.808 4.527 0.000 0.000 0.341 516 F C 1.383 177.198 175.800 0.025 0.000 1.120 516 F CA -0.807 57.205 58.000 0.019 0.000 1.232 516 F CB 0.395 39.408 39.000 0.022 0.000 1.175 516 F HN 0.210 nan 8.300 nan 0.000 0.569 517 E N 0.854 121.174 120.200 0.201 0.000 2.436 517 E HA 0.032 4.382 4.350 0.000 0.000 0.262 517 E C -0.544 176.144 176.600 0.148 0.000 1.063 517 E CA 0.119 56.605 56.400 0.142 0.000 0.944 517 E CB 0.448 30.223 29.700 0.126 0.000 0.950 517 E HN 0.556 nan 8.360 nan 0.000 0.444 518 T N 4.130 118.748 114.554 0.107 0.000 2.794 518 T HA 0.284 4.635 4.350 0.000 0.000 0.296 518 T C 0.112 174.861 174.700 0.082 0.000 0.949 518 T CA -0.399 61.749 62.100 0.081 0.000 1.101 518 T CB 0.102 69.003 68.868 0.055 0.000 0.905 518 T HN 0.291 nan 8.240 nan 0.000 0.516 519 L N 5.594 126.862 121.223 0.074 0.000 2.466 519 L HA 0.398 4.738 4.340 0.000 0.000 0.257 519 L C -1.295 175.560 176.870 -0.026 0.000 1.189 519 L CA -1.877 53.011 54.840 0.080 0.000 0.813 519 L CB 0.247 42.362 42.059 0.094 0.000 1.118 519 L HN 0.455 nan 8.230 nan 0.000 0.471 520 P HA 0.224 nan 4.420 nan 0.000 0.276 520 P C -2.671 174.517 177.300 -0.186 0.000 1.261 520 P CA -1.493 61.474 63.100 -0.221 0.000 0.800 520 P CB -0.258 31.178 31.700 -0.440 0.000 1.066 521 P HA 0.234 nan 4.420 nan 0.000 0.276 521 P C -0.708 176.514 177.300 -0.130 0.000 1.264 521 P CA 0.337 63.371 63.100 -0.110 0.000 0.769 521 P CB 0.511 32.158 31.700 -0.088 0.000 0.840 522 L N 2.210 123.374 121.223 -0.098 0.000 2.183 522 L HA 0.957 5.297 4.340 0.000 0.000 0.253 522 L C 0.496 177.342 176.870 -0.039 0.000 1.048 522 L CA -0.933 53.858 54.840 -0.082 0.000 0.890 522 L CB 1.985 44.009 42.059 -0.057 0.000 1.476 522 L HN 0.468 nan 8.230 nan 0.000 0.455 523 G N -0.685 108.103 108.800 -0.020 0.000 2.030 523 G HA2 0.345 4.305 3.960 0.000 0.000 0.309 523 G HA3 0.345 4.305 3.960 0.000 0.000 0.309 523 G C -0.531 174.370 174.900 0.002 0.000 1.668 523 G CA -0.377 44.719 45.100 -0.007 0.000 0.926 523 G HN 0.395 nan 8.290 nan 0.000 0.652 524 Q N 0.614 120.420 119.800 0.010 0.000 1.935 524 Q HA -0.351 3.989 4.340 0.000 0.000 0.165 524 Q C 1.553 177.560 176.000 0.013 0.000 2.746 524 Q CA 2.572 58.381 55.803 0.011 0.000 0.661 524 Q CB -1.261 27.480 28.738 0.004 0.000 0.658 524 Q HN 0.850 nan 8.270 nan 0.000 0.551 525 D N -0.760 119.645 120.400 0.008 0.000 3.146 525 D HA -0.350 4.290 4.640 0.000 0.000 0.362 525 D C 1.222 177.533 176.300 0.017 0.000 1.082 525 D CA 4.503 58.508 54.000 0.009 0.000 1.135 525 D CB -0.434 40.369 40.800 0.004 0.000 1.068 525 D HN 0.802 nan 8.370 nan 0.000 0.500 526 A N -2.449 120.388 122.820 0.028 0.000 3.564 526 A HA 0.135 4.455 4.320 0.000 0.000 0.196 526 A C 1.813 179.427 177.584 0.049 0.000 1.294 526 A CA 1.402 53.459 52.037 0.033 0.000 1.188 526 A CB -1.616 17.398 19.000 0.023 0.000 0.809 526 A HN 0.978 nan 8.150 nan 0.000 0.393 527 A N 0.107 122.954 122.820 0.045 0.000 1.902 527 A HA 0.070 4.390 4.320 0.000 0.000 0.217 527 A C 2.278 179.923 177.584 0.102 0.000 1.181 527 A CA 2.746 54.821 52.037 0.064 0.000 0.623 527 A CB -0.781 18.240 19.000 0.035 0.000 0.818 527 A HN 1.064 nan 8.150 nan 0.000 0.443 528 S N -0.612 115.130 115.700 0.070 0.000 2.387 528 S HA -0.083 4.387 4.470 0.000 0.000 0.226 528 S C 1.926 176.612 174.600 0.145 0.000 1.026 528 S CA 1.393 59.646 58.200 0.088 0.000 0.972 528 S CB -0.160 63.058 63.200 0.029 0.000 0.814 528 S HN 0.619 nan 8.310 nan 0.000 0.477 529 K N 1.073 121.532 120.400 0.098 0.000 2.167 529 K HA 0.131 4.451 4.320 0.000 0.000 0.203 529 K C 2.188 178.849 176.600 0.103 0.000 1.052 529 K CA 0.952 57.292 56.287 0.088 0.000 0.956 529 K CB -0.144 32.388 32.500 0.053 0.000 0.735 529 K HN 0.297 nan 8.250 nan 0.000 0.451 530 A N 0.404 123.292 122.820 0.113 0.000 1.970 530 A HA -0.126 4.194 4.320 0.000 0.000 0.216 530 A C 1.817 179.480 177.584 0.131 0.000 1.170 530 A CA 0.500 52.594 52.037 0.095 0.000 0.645 530 A CB -0.644 18.404 19.000 0.080 0.000 0.816 530 A HN 0.547 nan 8.150 nan 0.000 0.447 531 W N 1.077 122.377 121.300 -0.000 0.000 2.402 531 W HA -0.132 4.528 4.660 0.000 0.000 0.286 531 W C 2.147 178.667 176.519 0.002 0.000 1.221 531 W CA 1.644 58.989 57.345 0.000 0.000 1.257 531 W CB 0.027 29.487 29.460 -0.000 0.000 1.120 531 W HN 0.253 nan 8.180 nan 0.000 0.551 532 R N 0.114 120.752 120.500 0.231 0.000 2.092 532 R HA -0.150 4.190 4.340 0.000 0.000 0.231 532 R C 2.067 178.320 176.300 -0.078 0.000 1.119 532 R CA 1.706 57.843 56.100 0.061 0.000 0.970 532 R CB -0.508 29.872 30.300 0.134 0.000 0.864 532 R HN 0.032 nan 8.270 nan 0.000 0.440 533 K N 1.192 121.569 120.400 -0.039 0.000 2.103 533 K HA -0.048 4.272 4.320 0.000 0.000 0.204 533 K C 1.331 177.866 176.600 -0.107 0.000 1.052 533 K CA 1.689 57.945 56.287 -0.052 0.000 0.945 533 K CB -0.102 32.388 32.500 -0.017 0.000 0.722 533 K HN 0.178 nan 8.250 nan 0.000 0.443 534 N N 0.185 118.798 118.700 -0.146 0.000 2.069 534 N HA -0.152 4.588 4.740 0.000 0.000 0.191 534 N C 1.401 176.753 175.510 -0.264 0.000 1.031 534 N CA 1.307 54.243 53.050 -0.189 0.000 0.852 534 N CB -0.038 38.333 38.487 -0.193 0.000 1.018 534 N HN 0.083 nan 8.380 nan 0.000 0.423 535 K N 0.699 120.834 120.400 -0.442 0.000 2.097 535 K HA -0.073 4.247 4.320 0.000 0.000 0.206 535 K C 2.459 178.915 176.600 -0.240 0.000 1.049 535 K CA 1.438 57.459 56.287 -0.443 0.000 0.933 535 K CB -0.942 31.117 32.500 -0.734 0.000 0.717 535 K HN 0.354 nan 8.250 nan 0.000 0.442 536 M N 1.497 120.989 119.600 -0.180 0.000 2.149 536 M HA -0.157 4.323 4.480 0.000 0.000 0.261 536 M C 1.707 177.972 176.300 -0.058 0.000 1.064 536 M CA 2.275 57.523 55.300 -0.087 0.000 1.102 536 M CB -1.042 31.528 32.600 -0.049 0.000 1.369 536 M HN 0.065 nan 8.290 nan 0.000 0.408 537 D N 0.140 120.498 120.400 -0.069 0.000 2.091 537 D HA -0.123 4.517 4.640 0.000 0.000 0.199 537 D C 2.003 178.293 176.300 -0.017 0.000 0.980 537 D CA 1.825 55.807 54.000 -0.029 0.000 0.831 537 D CB -0.569 40.207 40.800 -0.040 0.000 0.987 537 D HN 0.791 nan 8.370 nan 0.000 0.460 538 E N 0.860 121.015 120.200 -0.076 0.000 2.118 538 E HA -0.110 4.241 4.350 0.000 0.000 0.195 538 E C 2.188 178.786 176.600 -0.003 0.000 0.992 538 E CA 0.941 57.300 56.400 -0.069 0.000 0.804 538 E CB -0.095 29.534 29.700 -0.117 0.000 0.741 538 E HN 0.041 nan 8.360 nan 0.000 0.458 539 S N 1.085 116.768 115.700 -0.027 0.000 2.368 539 S HA -0.141 4.329 4.470 0.000 0.000 0.225 539 S C 1.766 176.385 174.600 0.031 0.000 1.030 539 S CA 1.002 59.200 58.200 -0.003 0.000 0.999 539 S CB -0.099 63.085 63.200 -0.026 0.000 0.844 539 S HN 0.215 nan 8.310 nan 0.000 0.459 540 K N 0.583 121.011 120.400 0.047 0.000 2.032 540 K HA -0.193 4.127 4.320 0.000 0.000 0.209 540 K C 2.166 178.875 176.600 0.183 0.000 1.048 540 K CA 1.439 57.774 56.287 0.080 0.000 0.927 540 K CB -0.492 32.073 32.500 0.108 0.000 0.712 540 K HN 0.451 nan 8.250 nan 0.000 0.441 541 H N 2.131 121.254 119.070 0.088 0.000 2.293 541 H HA -0.135 4.421 4.556 0.000 0.000 0.300 541 H C 2.048 177.419 175.328 0.071 0.000 1.082 541 H CA 2.221 58.326 56.048 0.095 0.000 1.308 541 H CB 0.152 29.934 29.762 0.034 0.000 1.375 541 H HN 0.405 nan 8.280 nan 0.000 0.495 542 E N 0.341 120.688 120.200 0.245 0.000 2.077 542 E HA -0.137 4.213 4.350 0.000 0.000 0.193 542 E C 2.511 179.147 176.600 0.061 0.000 0.989 542 E CA 1.426 57.917 56.400 0.151 0.000 0.800 542 E CB -0.513 29.246 29.700 0.100 0.000 0.746 542 E HN 0.484 nan 8.360 nan 0.000 0.452 543 I N 1.069 121.652 120.570 0.021 0.000 2.226 543 I HA -0.251 3.919 4.170 0.000 0.000 0.245 543 I C 2.426 178.503 176.117 -0.067 0.000 1.100 543 I CA 1.670 62.943 61.300 -0.044 0.000 1.374 543 I CB -0.500 37.444 38.000 -0.094 0.000 1.057 543 I HN 0.154 nan 8.210 nan 0.000 0.413 544 H N 0.409 119.455 119.070 -0.040 0.000 2.319 544 H HA -0.175 4.381 4.556 0.000 0.000 0.299 544 H C 2.483 177.762 175.328 -0.082 0.000 1.092 544 H CA 2.089 58.095 56.048 -0.071 0.000 1.302 544 H CB -0.028 29.668 29.762 -0.110 0.000 1.373 544 H HN 0.367 nan 8.280 nan 0.000 0.497 545 S N -0.008 115.704 115.700 0.021 0.000 2.515 545 S HA -0.116 4.354 4.470 0.000 0.000 0.231 545 S C 1.711 176.315 174.600 0.006 0.000 0.987 545 S CA 0.852 59.046 58.200 -0.010 0.000 0.936 545 S CB 0.107 63.281 63.200 -0.043 0.000 0.766 545 S HN 0.460 nan 8.310 nan 0.000 0.528 546 Q N 0.318 120.122 119.800 0.007 0.000 2.297 546 Q HA 0.232 4.572 4.340 0.000 0.000 0.203 546 Q C 2.119 178.117 176.000 -0.003 0.000 0.931 546 Q CA 0.634 56.439 55.803 0.003 0.000 0.885 546 Q CB -0.084 28.655 28.738 0.002 0.000 0.991 546 Q HN 0.428 nan 8.270 nan 0.000 0.498 547 V N 1.474 121.384 119.914 -0.007 0.000 2.358 547 V HA -0.243 3.877 4.120 0.000 0.000 0.246 547 V C 1.390 177.486 176.094 0.004 0.000 1.047 547 V CA 1.911 64.206 62.300 -0.009 0.000 1.035 547 V CB -0.367 31.445 31.823 -0.019 0.000 0.658 547 V HN 0.345 nan 8.190 nan 0.000 0.452 548 D N 0.861 121.269 120.400 0.014 0.000 2.104 548 D HA -0.166 4.474 4.640 0.000 0.000 0.194 548 D C 2.182 178.482 176.300 0.001 0.000 0.994 548 D CA 1.799 55.804 54.000 0.008 0.000 0.830 548 D CB -0.454 40.348 40.800 0.003 0.000 0.959 548 D HN 0.441 nan 8.370 nan 0.000 0.452 549 A N 0.177 122.997 122.820 0.000 0.000 2.070 549 A HA -0.105 4.215 4.320 0.000 0.000 0.220 549 A C 2.298 179.881 177.584 -0.001 0.000 1.159 549 A CA 0.735 52.771 52.037 -0.000 0.000 0.656 549 A CB -0.548 18.453 19.000 0.002 0.000 0.800 549 A HN 0.226 nan 8.150 nan 0.000 0.453 550 I N -1.225 119.344 120.570 -0.002 0.000 2.585 550 I HA -0.116 4.054 4.170 0.000 0.000 0.254 550 I C 2.733 178.848 176.117 -0.003 0.000 1.129 550 I CA 1.520 62.818 61.300 -0.003 0.000 1.455 550 I CB 0.008 38.005 38.000 -0.005 0.000 1.111 550 I HN 0.460 nan 8.210 nan 0.000 0.433 551 T N -0.244 114.308 114.554 -0.003 0.000 2.995 551 T HA 0.002 4.352 4.350 0.000 0.000 0.269 551 T C 1.841 176.539 174.700 -0.004 0.000 1.091 551 T CA 1.081 63.180 62.100 -0.003 0.000 1.128 551 T CB -0.015 68.852 68.868 -0.001 0.000 0.891 551 T HN 0.295 nan 8.240 nan 0.000 0.492 552 A N 0.950 123.768 122.820 -0.004 0.000 1.930 552 A HA 0.303 4.623 4.320 0.000 0.000 0.217 552 A C 2.651 180.231 177.584 -0.006 0.000 1.175 552 A CA 1.490 53.524 52.037 -0.005 0.000 0.627 552 A CB -1.412 17.585 19.000 -0.005 0.000 0.815 552 A HN 0.604 nan 8.150 nan 0.000 0.443 553 G N -1.328 107.469 108.800 -0.005 0.000 2.421 553 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 553 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 553 G C 1.529 176.425 174.900 -0.007 0.000 1.143 553 G CA 1.534 46.631 45.100 -0.005 0.000 0.784 553 G HN 0.409 nan 8.290 nan 0.000 0.541 554 T N 1.759 116.310 114.554 -0.006 0.000 2.643 554 T HA -0.037 4.313 4.350 0.000 0.000 0.264 554 T C 2.852 177.547 174.700 -0.010 0.000 1.045 554 T CA 1.672 63.767 62.100 -0.007 0.000 1.155 554 T CB -0.487 68.377 68.868 -0.006 0.000 0.863 554 T HN 0.346 nan 8.240 nan 0.000 0.420 555 A N 0.869 123.683 122.820 -0.009 0.000 1.986 555 A HA -0.143 4.177 4.320 0.000 0.000 0.220 555 A C 2.542 180.118 177.584 -0.014 0.000 1.171 555 A CA 2.287 54.317 52.037 -0.011 0.000 0.640 555 A CB -1.013 17.981 19.000 -0.010 0.000 0.811 555 A HN 0.469 nan 8.150 nan 0.000 0.451 556 S N -0.883 114.809 115.700 -0.014 0.000 2.368 556 S HA -0.101 4.370 4.470 0.000 0.000 0.224 556 S C 1.896 176.483 174.600 -0.023 0.000 1.029 556 S CA 1.460 59.650 58.200 -0.017 0.000 0.988 556 S CB -0.456 62.736 63.200 -0.014 0.000 0.838 556 S HN 0.304 nan 8.310 nan 0.000 0.462 557 V N 2.191 122.093 119.914 -0.020 0.000 2.343 557 V HA -0.124 3.996 4.120 0.000 0.000 0.247 557 V C 2.598 178.674 176.094 -0.029 0.000 1.051 557 V CA 1.791 64.076 62.300 -0.024 0.000 1.036 557 V CB -0.899 30.915 31.823 -0.014 0.000 0.654 557 V HN 0.620 nan 8.190 nan 0.000 0.451 558 V N 0.112 120.013 119.914 -0.022 0.000 2.343 558 V HA -0.309 3.811 4.120 0.000 0.000 0.247 558 V C 1.854 177.930 176.094 -0.030 0.000 1.051 558 V CA 2.814 65.100 62.300 -0.023 0.000 1.036 558 V CB -0.903 30.910 31.823 -0.016 0.000 0.654 558 V HN 0.681 nan 8.190 nan 0.000 0.451 559 N N -0.029 118.653 118.700 -0.030 0.000 2.092 559 N HA -0.076 4.664 4.740 0.000 0.000 0.189 559 N C 1.767 177.250 175.510 -0.046 0.000 1.040 559 N CA 1.356 54.387 53.050 -0.032 0.000 0.845 559 N CB -0.299 38.171 38.487 -0.027 0.000 1.017 559 N HN 0.337 nan 8.380 nan 0.000 0.426 560 L N 0.895 122.086 121.223 -0.053 0.000 2.089 560 L HA -0.171 4.169 4.340 0.000 0.000 0.213 560 L C 2.264 179.070 176.870 -0.107 0.000 1.079 560 L CA 1.704 56.496 54.840 -0.079 0.000 0.758 560 L CB -1.387 40.622 42.059 -0.082 0.000 0.891 560 L HN 0.253 nan 8.230 nan 0.000 0.433 561 T N -1.091 113.408 114.554 -0.091 0.000 3.219 561 T HA 0.298 4.648 4.350 0.000 0.000 0.249 561 T C 0.768 175.425 174.700 -0.071 0.000 1.099 561 T CA 0.136 62.175 62.100 -0.102 0.000 0.988 561 T CB -0.547 68.278 68.868 -0.071 0.000 0.999 561 T HN 0.291 nan 8.240 nan 0.000 0.550 562 A N 0.212 122.996 122.820 -0.060 0.000 2.520 562 A HA 0.528 4.848 4.320 0.000 0.000 0.245 562 A C 1.817 179.379 177.584 -0.036 0.000 1.072 562 A CA 0.302 52.314 52.037 -0.041 0.000 0.761 562 A CB -0.871 18.108 19.000 -0.035 0.000 1.004 562 A HN 0.849 nan 8.150 nan 0.000 0.499 563 G N 2.721 111.506 108.800 -0.024 0.000 2.985 563 G HA2 -0.393 3.567 3.960 0.000 0.000 0.362 563 G HA3 -0.393 3.567 3.960 0.000 0.000 0.362 563 G C 0.306 175.196 174.900 -0.017 0.000 1.381 563 G CA 1.083 46.172 45.100 -0.017 0.000 1.360 563 G HN 0.922 nan 8.290 nan 0.000 0.810 564 D N 3.933 124.322 120.400 -0.019 0.000 2.518 564 D HA 0.254 4.894 4.640 0.000 0.000 0.270 564 D C -1.474 174.813 176.300 -0.021 0.000 1.338 564 D CA 0.352 54.342 54.000 -0.016 0.000 0.983 564 D CB 0.671 41.460 40.800 -0.018 0.000 1.126 564 D HN 0.364 nan 8.370 nan 0.000 0.543 565 P HA 0.237 nan 4.420 nan 0.000 0.283 565 P C 0.320 177.651 177.300 0.051 0.000 1.278 565 P CA -0.319 62.789 63.100 0.013 0.000 0.834 565 P CB 1.479 33.195 31.700 0.028 0.000 1.150 566 A N 0.849 123.744 122.820 0.125 0.000 4.555 566 A HA -0.287 4.033 4.320 0.000 0.000 0.259 566 A C 1.091 178.788 177.584 0.188 0.000 0.748 566 A CA 2.391 54.560 52.037 0.221 0.000 1.049 566 A CB -2.700 16.375 19.000 0.126 0.000 1.015 566 A HN 0.778 nan 8.150 nan 0.000 0.674 567 E N -0.362 119.886 120.200 0.079 0.000 2.423 567 E HA 0.404 4.754 4.350 0.000 0.000 0.198 567 E C 0.161 176.750 176.600 -0.018 0.000 1.038 567 E CA 0.421 56.850 56.400 0.047 0.000 1.011 567 E CB -0.135 29.580 29.700 0.025 0.000 1.118 567 E HN 0.381 nan 8.360 nan 0.000 0.451 568 T N 1.247 115.744 114.554 -0.095 0.000 2.910 568 T HA 0.018 4.368 4.350 0.000 0.000 0.293 568 T C -0.342 174.170 174.700 -0.314 0.000 1.015 568 T CA -0.353 61.557 62.100 -0.316 0.000 1.094 568 T CB 0.947 69.396 68.868 -0.698 0.000 0.968 568 T HN 0.205 nan 8.240 nan 0.000 0.521 569 D N 1.735 121.990 120.400 -0.242 0.000 2.483 569 D HA 0.082 4.722 4.640 0.000 0.000 0.220 569 D C 0.356 176.571 176.300 -0.141 0.000 1.173 569 D CA -0.257 53.674 54.000 -0.115 0.000 0.964 569 D CB -0.188 40.574 40.800 -0.064 0.000 1.046 569 D HN 0.494 nan 8.370 nan 0.000 0.517 570 Y N 1.288 121.587 120.300 -0.000 0.000 2.403 570 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 570 Y C 2.634 178.534 175.900 -0.000 0.000 1.143 570 Y CA 1.335 59.435 58.100 -0.001 0.000 1.257 570 Y CB -0.164 38.296 38.460 -0.001 0.000 0.984 570 Y HN 0.369 nan 8.280 nan 0.000 0.550 571 T N -1.046 113.585 114.554 0.128 0.000 2.951 571 T HA -0.055 4.295 4.350 0.000 0.000 0.268 571 T C 1.971 176.696 174.700 0.041 0.000 1.073 571 T CA 1.106 63.252 62.100 0.077 0.000 1.134 571 T CB -0.220 68.682 68.868 0.057 0.000 0.884 571 T HN 0.333 nan 8.240 nan 0.000 0.479 572 A N -0.031 122.799 122.820 0.017 0.000 2.147 572 A HA 0.351 4.671 4.320 0.000 0.000 0.211 572 A C 2.386 179.967 177.584 -0.005 0.000 1.160 572 A CA 0.499 52.536 52.037 0.001 0.000 0.781 572 A CB -0.365 18.627 19.000 -0.013 0.000 0.842 572 A HN 0.403 nan 8.150 nan 0.000 0.475 573 V N -0.121 119.787 119.914 -0.010 0.000 2.323 573 V HA -0.133 3.987 4.120 0.000 0.000 0.244 573 V C 2.795 178.900 176.094 0.018 0.000 1.041 573 V CA 2.067 64.360 62.300 -0.012 0.000 1.025 573 V CB -1.018 30.788 31.823 -0.029 0.000 0.656 573 V HN 0.560 nan 8.190 nan 0.000 0.451 574 G N -1.350 107.476 108.800 0.043 0.000 2.440 574 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 574 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 574 G C 1.861 176.776 174.900 0.025 0.000 1.154 574 G CA 1.239 46.364 45.100 0.043 0.000 0.767 574 G HN 0.585 nan 8.290 nan 0.000 0.552 575 C N 0.885 120.198 119.300 0.021 0.000 2.449 575 C HA 0.462 4.922 4.460 0.000 0.000 0.283 575 C C 3.138 178.133 174.990 0.009 0.000 1.453 575 C CA 1.104 60.130 59.018 0.014 0.000 1.779 575 C CB -1.070 26.677 27.740 0.012 0.000 1.779 575 C HN 0.492 nan 8.230 nan 0.000 0.546 576 A N 0.455 123.279 122.820 0.007 0.000 1.911 576 A HA 0.106 4.426 4.320 0.000 0.000 0.212 576 A C 2.354 179.941 177.584 0.004 0.000 1.189 576 A CA 1.419 53.457 52.037 0.002 0.000 0.639 576 A CB -0.987 18.010 19.000 -0.004 0.000 0.839 576 A HN 1.004 nan 8.150 nan 0.000 0.449 577 V N -1.880 118.039 119.914 0.008 0.000 2.427 577 V HA -0.165 3.955 4.120 0.000 0.000 0.248 577 V C 2.044 178.143 176.094 0.009 0.000 1.051 577 V CA 2.943 65.249 62.300 0.009 0.000 1.048 577 V CB -1.671 30.160 31.823 0.014 0.000 0.666 577 V HN 0.393 nan 8.190 nan 0.000 0.456 578 T N 1.123 115.683 114.554 0.010 0.000 2.759 578 T HA -0.154 4.196 4.350 0.000 0.000 0.269 578 T C 1.874 176.578 174.700 0.007 0.000 1.042 578 T CA 2.374 64.479 62.100 0.009 0.000 1.140 578 T CB -0.625 68.250 68.868 0.011 0.000 0.864 578 T HN 0.762 nan 8.240 nan 0.000 0.455 579 T N 1.950 116.508 114.554 0.006 0.000 2.821 579 T HA 0.075 4.425 4.350 0.000 0.000 0.267 579 T C 1.967 176.669 174.700 0.003 0.000 1.046 579 T CA 0.761 62.863 62.100 0.004 0.000 1.139 579 T CB -0.324 68.546 68.868 0.003 0.000 0.871 579 T HN 0.362 nan 8.240 nan 0.000 0.454 580 I N 2.139 122.710 120.570 0.002 0.000 2.179 580 I HA -0.198 3.972 4.170 0.000 0.000 0.242 580 I C 2.878 178.995 176.117 0.000 0.000 1.088 580 I CA 1.481 62.782 61.300 0.001 0.000 1.357 580 I CB -0.506 37.494 38.000 0.000 0.000 1.051 580 I HN 0.326 nan 8.210 nan 0.000 0.409 581 S N -0.489 115.212 115.700 0.002 0.000 2.371 581 S HA -0.174 4.296 4.470 0.000 0.000 0.224 581 S C 2.143 176.744 174.600 0.002 0.000 1.029 581 S CA 1.214 59.415 58.200 0.001 0.000 0.978 581 S CB -0.650 62.551 63.200 0.003 0.000 0.833 581 S HN 0.415 nan 8.310 nan 0.000 0.466 582 S N 2.201 117.903 115.700 0.003 0.000 2.382 582 S HA -0.119 4.351 4.470 0.000 0.000 0.228 582 S C 1.951 176.553 174.600 0.004 0.000 1.027 582 S CA 1.183 59.386 58.200 0.004 0.000 0.991 582 S CB -0.803 62.401 63.200 0.006 0.000 0.823 582 S HN 0.576 nan 8.310 nan 0.000 0.469 583 N N 0.814 119.515 118.700 0.003 0.000 2.270 583 N HA -0.041 4.699 4.740 0.000 0.000 0.181 583 N C 1.697 177.207 175.510 -0.001 0.000 1.016 583 N CA 1.089 54.141 53.050 0.003 0.000 0.870 583 N CB -0.319 38.170 38.487 0.002 0.000 0.979 583 N HN 0.413 nan 8.380 nan 0.000 0.431 584 L N 1.138 122.359 121.223 -0.003 0.000 2.156 584 L HA -0.039 4.301 4.340 0.000 0.000 0.208 584 L C 2.066 178.932 176.870 -0.007 0.000 1.095 584 L CA 1.425 56.261 54.840 -0.007 0.000 0.770 584 L CB -0.724 41.330 42.059 -0.008 0.000 0.914 584 L HN -0.010 nan 8.230 nan 0.000 0.439 585 T N -0.774 113.778 114.554 -0.003 0.000 2.746 585 T HA -0.190 4.160 4.350 0.000 0.000 0.267 585 T C 1.742 176.442 174.700 -0.000 0.000 1.039 585 T CA 1.733 63.832 62.100 -0.002 0.000 1.142 585 T CB -0.099 68.770 68.868 0.001 0.000 0.866 585 T HN 0.352 nan 8.240 nan 0.000 0.444 586 E N 0.582 120.784 120.200 0.003 0.000 2.072 586 E HA 0.018 4.368 4.350 0.000 0.000 0.191 586 E C 2.101 178.703 176.600 0.004 0.000 0.985 586 E CA 0.680 57.083 56.400 0.006 0.000 0.801 586 E CB -0.200 29.506 29.700 0.010 0.000 0.750 586 E HN 0.359 nan 8.360 nan 0.000 0.452 587 M N -0.059 119.540 119.600 -0.002 0.000 2.149 587 M HA -0.216 4.264 4.480 0.000 0.000 0.261 587 M C 2.011 178.303 176.300 -0.012 0.000 1.064 587 M CA 1.343 56.638 55.300 -0.010 0.000 1.102 587 M CB -0.002 32.588 32.600 -0.018 0.000 1.369 587 M HN 0.059 nan 8.290 nan 0.000 0.408 588 S N 0.636 116.329 115.700 -0.011 0.000 2.356 588 S HA -0.142 4.328 4.470 0.000 0.000 0.223 588 S C 1.630 176.225 174.600 -0.008 0.000 1.032 588 S CA 1.514 59.705 58.200 -0.014 0.000 1.005 588 S CB -0.294 62.898 63.200 -0.014 0.000 0.867 588 S HN 0.586 nan 8.310 nan 0.000 0.449 589 R N 0.678 121.179 120.500 0.001 0.000 2.092 589 R HA -0.003 4.337 4.340 0.000 0.000 0.231 589 R C 2.588 178.895 176.300 0.012 0.000 1.119 589 R CA 1.173 57.279 56.100 0.011 0.000 0.970 589 R CB -0.989 29.321 30.300 0.017 0.000 0.864 589 R HN 0.433 nan 8.270 nan 0.000 0.440 590 G N 1.385 110.189 108.800 0.006 0.000 2.469 590 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 590 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 590 G C 1.517 176.418 174.900 0.002 0.000 1.150 590 G CA 1.049 46.150 45.100 0.003 0.000 0.763 590 G HN 0.167 nan 8.290 nan 0.000 0.561 591 V N 0.929 120.840 119.914 -0.005 0.000 2.379 591 V HA -0.113 4.007 4.120 0.000 0.000 0.245 591 V C 2.792 178.895 176.094 0.015 0.000 1.044 591 V CA 2.027 64.323 62.300 -0.006 0.000 1.036 591 V CB -0.325 31.482 31.823 -0.025 0.000 0.664 591 V HN 0.376 nan 8.190 nan 0.000 0.453 592 K N 0.055 120.461 120.400 0.010 0.000 2.063 592 K HA -0.214 4.106 4.320 0.000 0.000 0.208 592 K C 2.151 178.811 176.600 0.101 0.000 1.048 592 K CA 1.613 57.917 56.287 0.029 0.000 0.928 592 K CB -0.552 31.960 32.500 0.021 0.000 0.713 592 K HN 0.322 nan 8.250 nan 0.000 0.442 593 L N 1.539 122.808 121.223 0.077 0.000 2.005 593 L HA -0.127 4.213 4.340 0.000 0.000 0.207 593 L C 2.245 179.162 176.870 0.078 0.000 1.072 593 L CA 1.278 56.170 54.840 0.087 0.000 0.744 593 L CB -0.647 41.444 42.059 0.054 0.000 0.895 593 L HN 0.070 nan 8.230 nan 0.000 0.433 594 L N 0.079 121.329 121.223 0.046 0.000 2.127 594 L HA -0.115 4.225 4.340 0.000 0.000 0.211 594 L C 2.437 179.360 176.870 0.088 0.000 1.089 594 L CA 2.030 56.894 54.840 0.039 0.000 0.757 594 L CB -1.115 40.952 42.059 0.013 0.000 0.899 594 L HN 0.349 nan 8.230 nan 0.000 0.434 595 A N -0.492 122.415 122.820 0.146 0.000 1.873 595 A HA -0.077 4.243 4.320 0.000 0.000 0.215 595 A C 2.492 180.268 177.584 0.321 0.000 1.186 595 A CA 1.781 53.989 52.037 0.285 0.000 0.616 595 A CB -1.232 17.990 19.000 0.371 0.000 0.823 595 A HN 0.558 nan 8.150 nan 0.000 0.442 596 A N -0.095 122.922 122.820 0.329 0.000 1.892 596 A HA -0.145 4.175 4.320 0.000 0.000 0.218 596 A C 2.184 179.785 177.584 0.028 0.000 1.188 596 A CA 1.717 53.822 52.037 0.114 0.000 0.631 596 A CB -0.768 18.329 19.000 0.161 0.000 0.822 596 A HN 0.494 nan 8.150 nan 0.000 0.447 597 L N -0.677 120.585 121.223 0.066 0.000 2.042 597 L HA -0.228 4.112 4.340 0.000 0.000 0.210 597 L C 2.627 179.504 176.870 0.012 0.000 1.076 597 L CA 1.249 56.115 54.840 0.042 0.000 0.749 597 L CB -0.615 41.461 42.059 0.028 0.000 0.893 597 L HN 0.399 nan 8.230 nan 0.000 0.432 598 L N -0.782 120.451 121.223 0.015 0.000 1.989 598 L HA -0.219 4.121 4.340 0.000 0.000 0.211 598 L C 2.823 179.669 176.870 -0.040 0.000 1.071 598 L CA 1.234 56.076 54.840 0.003 0.000 0.749 598 L CB -0.674 41.404 42.059 0.032 0.000 0.890 598 L HN 0.311 nan 8.230 nan 0.000 0.431 599 E N 0.210 120.346 120.200 -0.108 0.000 2.048 599 E HA -0.320 4.030 4.350 0.000 0.000 0.202 599 E C 1.776 178.303 176.600 -0.121 0.000 1.021 599 E CA 2.061 58.346 56.400 -0.191 0.000 0.825 599 E CB -0.457 28.972 29.700 -0.451 0.000 0.756 599 E HN 0.474 nan 8.360 nan 0.000 0.454 600 D N 0.386 120.728 120.400 -0.097 0.000 2.172 600 D HA -0.201 4.439 4.640 0.000 0.000 0.196 600 D C 1.786 178.071 176.300 -0.025 0.000 0.999 600 D CA 1.466 55.438 54.000 -0.046 0.000 0.856 600 D CB -0.039 40.759 40.800 -0.003 0.000 0.934 600 D HN 0.046 nan 8.370 nan 0.000 0.453 601 E N -1.350 118.839 120.200 -0.019 0.000 2.409 601 E HA 0.017 4.367 4.350 0.000 0.000 0.198 601 E C 1.431 178.024 176.600 -0.012 0.000 1.024 601 E CA 0.961 57.357 56.400 -0.007 0.000 0.861 601 E CB -0.222 29.477 29.700 -0.001 0.000 0.788 601 E HN 0.392 nan 8.360 nan 0.000 0.521 602 G N -1.460 107.325 108.800 -0.024 0.000 2.194 602 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 602 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 602 G C 0.620 175.509 174.900 -0.018 0.000 0.987 602 G CA 0.105 45.193 45.100 -0.021 0.000 0.635 602 G HN 0.611 nan 8.290 nan 0.000 0.520 603 G N -0.449 108.341 108.800 -0.017 0.000 2.516 603 G HA2 0.446 4.406 3.960 0.000 0.000 0.276 603 G HA3 0.446 4.406 3.960 0.000 0.000 0.276 603 G C 0.781 175.675 174.900 -0.010 0.000 1.390 603 G CA 0.657 45.753 45.100 -0.006 0.000 1.050 603 G HN 0.301 nan 8.290 nan 0.000 0.519 604 N N -1.237 117.470 118.700 0.013 0.000 1.971 604 N HA 0.295 5.035 4.740 0.000 0.000 0.231 604 N C 1.682 177.235 175.510 0.071 0.000 1.062 604 N CA 1.566 54.637 53.050 0.036 0.000 1.093 604 N CB 0.026 38.541 38.487 0.046 0.000 1.429 604 N HN 0.958 nan 8.380 nan 0.000 0.556 605 G N -0.043 108.832 108.800 0.125 0.000 2.697 605 G HA2 -0.174 3.786 3.960 0.000 0.000 0.200 605 G HA3 -0.174 3.786 3.960 0.000 0.000 0.200 605 G C 1.272 176.387 174.900 0.357 0.000 1.106 605 G CA 0.349 45.612 45.100 0.272 0.000 0.748 605 G HN 0.361 nan 8.290 nan 0.000 0.503 606 R N 1.455 122.130 120.500 0.293 0.000 2.075 606 R HA -0.002 4.338 4.340 0.000 0.000 0.232 606 R C -0.459 175.869 176.300 0.047 0.000 1.126 606 R CA 1.729 57.918 56.100 0.149 0.000 0.963 606 R CB -0.982 29.403 30.300 0.143 0.000 0.858 606 R HN 0.373 nan 8.270 nan 0.000 0.435 607 P HA -0.178 nan 4.420 nan 0.000 0.216 607 P C 1.368 178.675 177.300 0.012 0.000 1.150 607 P CA 0.954 64.070 63.100 0.026 0.000 0.843 607 P CB -0.034 31.685 31.700 0.031 0.000 0.787 608 L N -1.201 120.037 121.223 0.025 0.000 2.027 608 L HA -0.106 4.234 4.340 0.000 0.000 0.206 608 L C 1.996 178.854 176.870 -0.021 0.000 1.074 608 L CA 1.896 56.740 54.840 0.007 0.000 0.745 608 L CB -1.658 40.418 42.059 0.028 0.000 0.898 608 L HN -0.144 nan 8.230 nan 0.000 0.433 609 L N -0.457 120.741 121.223 -0.042 0.000 2.042 609 L HA -0.218 4.122 4.340 0.000 0.000 0.210 609 L C 2.693 179.520 176.870 -0.072 0.000 1.076 609 L CA 1.549 56.330 54.840 -0.098 0.000 0.749 609 L CB -1.436 40.498 42.059 -0.208 0.000 0.893 609 L HN 0.378 nan 8.230 nan 0.000 0.432 610 Q N -0.713 119.057 119.800 -0.051 0.000 2.020 610 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 610 Q C 2.375 178.356 176.000 -0.032 0.000 0.982 610 Q CA 1.915 57.695 55.803 -0.039 0.000 0.838 610 Q CB -0.708 28.017 28.738 -0.023 0.000 0.899 610 Q HN 0.470 nan 8.270 nan 0.000 0.423 611 A N 0.377 123.182 122.820 -0.025 0.000 1.958 611 A HA -0.220 4.100 4.320 0.000 0.000 0.221 611 A C 2.219 179.786 177.584 -0.029 0.000 1.178 611 A CA 2.372 54.395 52.037 -0.023 0.000 0.642 611 A CB -0.939 18.049 19.000 -0.021 0.000 0.816 611 A HN 0.414 nan 8.150 nan 0.000 0.453 612 A N -0.537 122.261 122.820 -0.036 0.000 1.873 612 A HA -0.113 4.207 4.320 0.000 0.000 0.215 612 A C 2.110 179.673 177.584 -0.035 0.000 1.186 612 A CA 1.628 53.642 52.037 -0.038 0.000 0.616 612 A CB -0.436 18.538 19.000 -0.044 0.000 0.823 612 A HN 0.513 nan 8.150 nan 0.000 0.442 613 K N -0.733 119.643 120.400 -0.040 0.000 2.020 613 K HA -0.185 4.135 4.320 0.000 0.000 0.212 613 K C 2.148 178.732 176.600 -0.026 0.000 1.050 613 K CA 1.374 57.641 56.287 -0.035 0.000 0.929 613 K CB -0.737 31.740 32.500 -0.039 0.000 0.714 613 K HN 0.481 nan 8.250 nan 0.000 0.443 614 G N 2.229 111.014 108.800 -0.024 0.000 2.547 614 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 614 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 614 G C 1.427 176.316 174.900 -0.017 0.000 1.140 614 G CA 0.768 45.857 45.100 -0.019 0.000 0.760 614 G HN 0.201 nan 8.290 nan 0.000 0.583 615 L N 0.474 121.685 121.223 -0.020 0.000 2.005 615 L HA -0.025 4.315 4.340 0.000 0.000 0.207 615 L C 3.288 180.149 176.870 -0.016 0.000 1.072 615 L CA 1.877 56.707 54.840 -0.018 0.000 0.744 615 L CB -0.791 41.256 42.059 -0.021 0.000 0.895 615 L HN 0.348 nan 8.230 nan 0.000 0.433 616 A N 0.201 123.010 122.820 -0.018 0.000 1.869 616 A HA -0.248 4.072 4.320 0.000 0.000 0.218 616 A C 2.321 179.897 177.584 -0.013 0.000 1.203 616 A CA 2.131 54.158 52.037 -0.016 0.000 0.638 616 A CB -1.598 17.391 19.000 -0.018 0.000 0.831 616 A HN 0.542 nan 8.150 nan 0.000 0.450 617 G N -0.758 108.034 108.800 -0.014 0.000 2.513 617 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 617 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 617 G C 1.781 176.676 174.900 -0.009 0.000 1.160 617 G CA 1.989 47.082 45.100 -0.011 0.000 0.767 617 G HN 0.979 nan 8.290 nan 0.000 0.571 618 A N -0.108 122.707 122.820 -0.009 0.000 1.898 618 A HA 0.105 4.425 4.320 0.000 0.000 0.216 618 A C 2.589 180.170 177.584 -0.006 0.000 1.181 618 A CA 1.748 53.781 52.037 -0.007 0.000 0.620 618 A CB -0.700 18.296 19.000 -0.008 0.000 0.819 618 A HN 0.297 nan 8.150 nan 0.000 0.442 619 V N -0.285 119.625 119.914 -0.007 0.000 2.453 619 V HA -0.255 3.865 4.120 0.000 0.000 0.252 619 V C 2.794 178.886 176.094 -0.003 0.000 1.068 619 V CA 2.271 64.568 62.300 -0.005 0.000 1.070 619 V CB -0.706 31.113 31.823 -0.006 0.000 0.664 619 V HN 0.620 nan 8.190 nan 0.000 0.461 620 S N -0.741 114.956 115.700 -0.004 0.000 2.353 620 S HA -0.198 4.272 4.470 0.000 0.000 0.222 620 S C 2.006 176.606 174.600 -0.001 0.000 1.035 620 S CA 1.535 59.733 58.200 -0.003 0.000 1.025 620 S CB -0.234 62.963 63.200 -0.004 0.000 0.902 620 S HN 0.652 nan 8.310 nan 0.000 0.440 621 E N 0.815 121.014 120.200 -0.002 0.000 2.153 621 E HA -0.114 4.236 4.350 0.000 0.000 0.194 621 E C 2.067 178.668 176.600 0.001 0.000 0.988 621 E CA 0.595 56.995 56.400 -0.000 0.000 0.811 621 E CB -0.506 29.193 29.700 -0.001 0.000 0.746 621 E HN 0.459 nan 8.360 nan 0.000 0.466 622 L N 0.512 121.735 121.223 0.000 0.000 2.093 622 L HA -0.080 4.260 4.340 0.000 0.000 0.208 622 L C 2.191 179.063 176.870 0.004 0.000 1.085 622 L CA 1.079 55.920 54.840 0.001 0.000 0.755 622 L CB -0.204 41.855 42.059 -0.001 0.000 0.904 622 L HN 0.037 nan 8.230 nan 0.000 0.435 623 L N -0.861 120.365 121.223 0.005 0.000 2.027 623 L HA -0.196 4.144 4.340 0.000 0.000 0.206 623 L C 2.770 179.648 176.870 0.012 0.000 1.074 623 L CA 1.331 56.177 54.840 0.009 0.000 0.745 623 L CB -0.502 41.562 42.059 0.008 0.000 0.898 623 L HN 0.262 nan 8.230 nan 0.000 0.433 624 R N 0.300 120.806 120.500 0.009 0.000 2.162 624 R HA -0.268 4.072 4.340 0.000 0.000 0.245 624 R C 2.510 178.818 176.300 0.013 0.000 1.129 624 R CA 2.424 58.530 56.100 0.010 0.000 0.940 624 R CB -0.433 29.871 30.300 0.006 0.000 0.875 624 R HN 0.448 nan 8.270 nan 0.000 0.437 625 S N -0.976 114.731 115.700 0.011 0.000 2.507 625 S HA -0.023 4.447 4.470 0.000 0.000 0.235 625 S C 1.601 176.212 174.600 0.017 0.000 0.988 625 S CA 0.924 59.131 58.200 0.011 0.000 0.944 625 S CB 0.258 63.462 63.200 0.007 0.000 0.762 625 S HN 0.453 nan 8.310 nan 0.000 0.526 626 A N 0.133 122.966 122.820 0.021 0.000 2.252 626 A HA 0.328 4.648 4.320 0.000 0.000 0.213 626 A C 0.926 178.543 177.584 0.054 0.000 1.188 626 A CA -0.273 51.783 52.037 0.031 0.000 0.863 626 A CB -0.090 18.925 19.000 0.025 0.000 0.893 626 A HN 0.437 nan 8.150 nan 0.000 0.495 627 Q N 0.935 120.760 119.800 0.042 0.000 2.239 627 Q HA 0.032 4.372 4.340 0.000 0.000 0.286 627 Q C -1.488 174.549 176.000 0.061 0.000 1.102 627 Q CA -1.413 54.417 55.803 0.046 0.000 0.936 627 Q CB 0.624 29.378 28.738 0.026 0.000 1.127 627 Q HN 0.334 nan 8.270 nan 0.000 0.380 628 P HA -0.217 nan 4.420 nan 0.000 0.220 628 P C 0.832 178.158 177.300 0.044 0.000 1.144 628 P CA 1.435 64.597 63.100 0.103 0.000 0.800 628 P CB 0.130 31.886 31.700 0.092 0.000 0.772 629 A N -0.425 122.406 122.820 0.020 0.000 2.023 629 A HA -0.226 4.094 4.320 0.000 0.000 0.223 629 A C 1.381 178.974 177.584 0.015 0.000 1.180 629 A CA 1.864 53.906 52.037 0.008 0.000 0.659 629 A CB -1.417 17.586 19.000 0.004 0.000 0.817 629 A HN 0.358 nan 8.150 nan 0.000 0.466 630 S N -4.612 111.102 115.700 0.024 0.000 3.307 630 S HA 0.032 4.502 4.470 0.000 0.000 0.634 630 S C 0.937 175.547 174.600 0.015 0.000 2.711 630 S CA 2.190 60.404 58.200 0.024 0.000 2.940 630 S CB -1.273 61.944 63.200 0.029 0.000 0.331 630 S HN 2.537 nan 8.310 nan 0.000 1.766 631 A N -1.492 121.337 122.820 0.015 0.000 3.522 631 A HA 0.083 4.403 4.320 0.000 0.000 0.196 631 A C -0.213 177.377 177.584 0.009 0.000 1.270 631 A CA 0.766 52.809 52.037 0.010 0.000 1.266 631 A CB -1.215 17.790 19.000 0.008 0.000 0.812 631 A HN 0.912 nan 8.150 nan 0.000 0.411 632 E N 2.381 122.587 120.200 0.009 0.000 2.366 632 E HA 0.480 4.830 4.350 0.000 0.000 0.266 632 E C -2.462 174.142 176.600 0.008 0.000 1.051 632 E CA -1.261 55.143 56.400 0.007 0.000 0.884 632 E CB 0.433 30.137 29.700 0.006 0.000 1.006 632 E HN 0.527 nan 8.360 nan 0.000 0.417 633 P HA 0.158 nan 4.420 nan 0.000 0.285 633 P C 0.715 178.017 177.300 0.004 0.000 1.259 633 P CA -0.515 62.588 63.100 0.005 0.000 0.794 633 P CB 1.038 32.740 31.700 0.004 0.000 0.940 634 R N 2.091 122.592 120.500 0.003 0.000 2.362 634 R HA -0.299 4.041 4.340 0.000 0.000 0.211 634 R C 1.874 178.174 176.300 -0.000 0.000 1.022 634 R CA 2.537 58.638 56.100 0.000 0.000 0.630 634 R CB -1.866 28.432 30.300 -0.002 0.000 0.874 634 R HN 0.566 nan 8.270 nan 0.000 0.324 635 Q N 0.540 120.340 119.800 -0.001 0.000 2.344 635 Q HA -0.198 4.142 4.340 0.000 0.000 0.212 635 Q C 1.538 177.537 176.000 -0.000 0.000 0.991 635 Q CA 2.246 58.048 55.803 -0.001 0.000 0.897 635 Q CB -0.542 28.195 28.738 -0.001 0.000 0.915 635 Q HN 0.476 nan 8.270 nan 0.000 0.438 636 N N -0.638 118.062 118.700 0.001 0.000 2.039 636 N HA -0.159 4.581 4.740 0.000 0.000 0.193 636 N C 1.582 177.093 175.510 0.001 0.000 1.044 636 N CA 1.646 54.697 53.050 0.002 0.000 0.847 636 N CB -0.429 38.060 38.487 0.004 0.000 1.030 636 N HN 0.425 nan 8.380 nan 0.000 0.422 637 L N 0.120 121.343 121.223 0.001 0.000 2.017 637 L HA -0.061 4.279 4.340 0.000 0.000 0.208 637 L C 2.160 179.029 176.870 -0.003 0.000 1.073 637 L CA 1.054 55.894 54.840 0.000 0.000 0.745 637 L CB -0.342 41.717 42.059 0.000 0.000 0.894 637 L HN 0.280 nan 8.230 nan 0.000 0.432 638 L N -0.439 120.782 121.223 -0.004 0.000 2.013 638 L HA -0.307 4.033 4.340 0.000 0.000 0.212 638 L C 2.779 179.647 176.870 -0.004 0.000 1.073 638 L CA 1.822 56.659 54.840 -0.005 0.000 0.753 638 L CB -0.779 41.277 42.059 -0.005 0.000 0.890 638 L HN 0.492 nan 8.230 nan 0.000 0.432 639 Q N -0.207 119.591 119.800 -0.003 0.000 2.135 639 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 639 Q C 2.225 178.223 176.000 -0.002 0.000 0.981 639 Q CA 1.862 57.664 55.803 -0.002 0.000 0.856 639 Q CB -0.008 28.729 28.738 -0.002 0.000 0.902 639 Q HN 0.562 nan 8.270 nan 0.000 0.425 640 A N 0.689 123.508 122.820 -0.002 0.000 1.877 640 A HA -0.104 4.216 4.320 0.000 0.000 0.216 640 A C 2.293 179.875 177.584 -0.003 0.000 1.186 640 A CA 1.719 53.755 52.037 -0.002 0.000 0.620 640 A CB -0.877 18.123 19.000 -0.001 0.000 0.822 640 A HN 0.507 nan 8.150 nan 0.000 0.443 641 A N -0.356 122.461 122.820 -0.004 0.000 1.940 641 A HA 0.079 4.399 4.320 0.000 0.000 0.219 641 A C 2.419 180.001 177.584 -0.005 0.000 1.176 641 A CA 2.061 54.095 52.037 -0.005 0.000 0.631 641 A CB -1.509 17.488 19.000 -0.006 0.000 0.814 641 A HN 0.778 nan 8.150 nan 0.000 0.446 642 G N 0.321 109.118 108.800 -0.004 0.000 2.586 642 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 642 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 642 G C 1.366 176.263 174.900 -0.004 0.000 1.216 642 G CA 1.325 46.423 45.100 -0.004 0.000 0.786 642 G HN 0.728 nan 8.290 nan 0.000 0.583 643 N N 0.040 118.738 118.700 -0.004 0.000 2.223 643 N HA -0.065 4.675 4.740 0.000 0.000 0.185 643 N C 2.075 177.582 175.510 -0.005 0.000 1.016 643 N CA 0.827 53.874 53.050 -0.004 0.000 0.863 643 N CB -0.091 38.394 38.487 -0.004 0.000 0.983 643 N HN 0.207 nan 8.380 nan 0.000 0.429 644 V N 0.690 120.600 119.914 -0.005 0.000 2.392 644 V HA -0.173 3.947 4.120 0.000 0.000 0.249 644 V C 2.333 178.423 176.094 -0.006 0.000 1.059 644 V CA 2.075 64.371 62.300 -0.006 0.000 1.051 644 V CB -0.998 30.822 31.823 -0.006 0.000 0.658 644 V HN 0.484 nan 8.190 nan 0.000 0.455 645 G N -1.471 107.326 108.800 -0.005 0.000 2.534 645 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 645 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 645 G C 1.464 176.362 174.900 -0.004 0.000 1.128 645 G CA 0.666 45.764 45.100 -0.004 0.000 0.784 645 G HN 0.481 nan 8.290 nan 0.000 0.542 646 Q N 0.950 120.747 119.800 -0.004 0.000 2.020 646 Q HA 0.219 4.559 4.340 0.000 0.000 0.198 646 Q C 2.730 178.726 176.000 -0.006 0.000 0.974 646 Q CA 1.769 57.570 55.803 -0.004 0.000 0.829 646 Q CB -0.650 28.085 28.738 -0.004 0.000 0.894 646 Q HN 0.283 nan 8.270 nan 0.000 0.433 647 A N -0.429 122.386 122.820 -0.008 0.000 1.908 647 A HA -0.186 4.134 4.320 0.000 0.000 0.218 647 A C 2.349 179.925 177.584 -0.013 0.000 1.181 647 A CA 1.963 53.993 52.037 -0.011 0.000 0.627 647 A CB -0.939 18.053 19.000 -0.012 0.000 0.818 647 A HN 0.416 nan 8.150 nan 0.000 0.445 648 S N -0.540 115.153 115.700 -0.012 0.000 2.359 648 S HA -0.098 4.372 4.470 0.000 0.000 0.224 648 S C 2.037 176.630 174.600 -0.011 0.000 1.035 648 S CA 1.287 59.479 58.200 -0.014 0.000 1.018 648 S CB -0.658 62.537 63.200 -0.008 0.000 0.876 648 S HN 0.789 nan 8.310 nan 0.000 0.448 649 G N 0.416 109.213 108.800 -0.005 0.000 2.443 649 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 649 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 649 G C 1.259 176.157 174.900 -0.003 0.000 1.131 649 G CA 0.430 45.530 45.100 0.000 0.000 0.775 649 G HN 0.491 nan 8.290 nan 0.000 0.547 650 E N -0.699 119.497 120.200 -0.008 0.000 2.112 650 E HA 0.002 4.352 4.350 0.000 0.000 0.190 650 E C 2.306 178.897 176.600 -0.016 0.000 0.979 650 E CA 0.177 56.571 56.400 -0.009 0.000 0.814 650 E CB -0.069 29.626 29.700 -0.009 0.000 0.762 650 E HN 0.301 nan 8.360 nan 0.000 0.460 651 L N 0.944 122.152 121.223 -0.024 0.000 2.083 651 L HA -0.157 4.183 4.340 0.000 0.000 0.209 651 L C 1.832 178.671 176.870 -0.052 0.000 1.083 651 L CA 1.437 56.254 54.840 -0.039 0.000 0.752 651 L CB -0.320 41.710 42.059 -0.047 0.000 0.899 651 L HN 0.160 nan 8.230 nan 0.000 0.433 652 L N -0.631 120.566 121.223 -0.044 0.000 2.141 652 L HA -0.160 4.180 4.340 0.000 0.000 0.209 652 L C 2.538 179.401 176.870 -0.012 0.000 1.094 652 L CA 1.403 56.217 54.840 -0.044 0.000 0.763 652 L CB -1.498 40.566 42.059 0.008 0.000 0.908 652 L HN 0.484 nan 8.230 nan 0.000 0.437 653 Q N -0.454 119.344 119.800 -0.003 0.000 2.297 653 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 653 Q C 0.451 176.451 176.000 0.000 0.000 0.981 653 Q CA 0.321 56.127 55.803 0.005 0.000 0.876 653 Q CB 0.073 28.814 28.738 0.004 0.000 0.921 653 Q HN 0.476 nan 8.270 nan 0.000 0.446 654 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 654 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 654 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 654 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 654 Q HN 0.000 nan 8.270 nan 0.000 0.481