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 2qvm_1_A DATA FIRST_RESID 501 DATA SEQUENCE HAGIFTFEEP VTHVSESIGI MEVKVLRTSG ARGNVIVPYK TIEGTARGGG DATA SEQUENCE EDFEDTCGEL EFQNDEIVKT ISVKVIDDEE YEKNKTFFLE IGEPRLVXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGRPILGEHT KLEVIIEESY 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 501 H HA 0.000 nan 4.556 nan 0.000 0.296 501 H C 0.000 175.317 175.328 -0.019 0.000 0.993 501 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 501 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 502 A N 0.543 123.401 122.820 0.063 0.000 2.081 502 A HA 0.576 4.894 4.320 -0.003 0.000 0.214 502 A C 1.378 178.992 177.584 0.050 0.000 1.158 502 A CA 0.957 53.041 52.037 0.079 0.000 0.724 502 A CB 0.198 19.253 19.000 0.091 0.000 0.826 502 A HN 0.678 nan 8.150 nan 0.000 0.463 503 G N -1.492 107.277 108.800 -0.052 0.000 2.484 503 G HA2 0.145 4.103 3.960 -0.003 0.000 0.685 503 G HA3 0.145 4.103 3.960 -0.003 0.000 0.685 503 G C -0.934 173.763 174.900 -0.338 0.000 1.294 503 G CA -0.545 44.361 45.100 -0.323 0.000 0.879 503 G HN 0.468 nan 8.290 nan 0.000 0.646 504 I N 0.731 121.015 120.570 -0.477 0.000 2.389 504 I HA 0.501 4.669 4.170 -0.003 0.000 0.288 504 I C -0.469 175.357 176.117 -0.485 0.000 0.999 504 I CA -0.624 60.498 61.300 -0.297 0.000 1.129 504 I CB 1.310 39.201 38.000 -0.181 0.000 1.288 504 I HN 0.322 nan 8.210 nan 0.000 0.444 505 F N 3.826 123.667 119.950 -0.181 0.000 2.421 505 F HA 0.607 5.133 4.527 -0.001 0.000 0.337 505 F C 0.542 176.235 175.800 -0.179 0.000 1.105 505 F CA -0.458 57.409 58.000 -0.221 0.000 1.049 505 F CB 2.024 40.856 39.000 -0.279 0.000 1.139 505 F HN 0.271 nan 8.300 nan 0.000 0.479 506 T N 3.337 117.880 114.554 -0.018 0.000 2.932 506 T HA 0.500 4.848 4.350 -0.003 0.000 0.318 506 T C -0.777 173.938 174.700 0.025 0.000 1.265 506 T CA -0.632 61.451 62.100 -0.029 0.000 1.036 506 T CB 0.472 69.334 68.868 -0.010 0.000 1.209 506 T HN 0.180 nan 8.240 nan 0.000 0.484 507 F N 2.136 122.184 119.950 0.163 0.000 2.485 507 F HA 0.294 4.821 4.527 -0.000 0.000 0.327 507 F C 2.007 177.901 175.800 0.158 0.000 1.203 507 F CA -0.378 57.705 58.000 0.138 0.000 1.295 507 F CB 0.435 39.498 39.000 0.104 0.000 1.191 507 F HN 0.730 nan 8.300 nan 0.000 0.588 508 E N 0.572 120.957 120.200 0.307 0.000 2.110 508 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 508 E C -0.284 176.350 176.600 0.057 0.000 0.988 508 E CA 1.467 57.969 56.400 0.170 0.000 0.804 508 E CB 0.024 29.778 29.700 0.090 0.000 0.745 508 E HN 0.676 nan 8.360 nan 0.000 0.458 509 E N -2.654 117.493 120.200 -0.089 0.000 2.401 509 E HA 0.203 4.551 4.350 -0.003 0.000 0.280 509 E C -2.400 173.999 176.600 -0.334 0.000 1.039 509 E CA -1.441 54.717 56.400 -0.404 0.000 0.814 509 E CB 1.595 31.167 29.700 -0.214 0.000 1.275 509 E HN -0.166 nan 8.360 nan 0.000 0.448 510 P HA 0.111 nan 4.420 nan 0.000 0.245 510 P C 0.009 177.227 177.300 -0.136 0.000 1.203 510 P CA 0.221 63.241 63.100 -0.133 0.000 0.792 510 P CB 0.585 32.262 31.700 -0.038 0.000 0.997 511 V N 0.189 120.006 119.914 -0.162 0.000 2.686 511 V HA 0.441 4.559 4.120 -0.003 0.000 0.306 511 V C -0.200 175.794 176.094 -0.167 0.000 1.065 511 V CA -0.437 61.757 62.300 -0.176 0.000 0.894 511 V CB 2.195 33.951 31.823 -0.112 0.000 1.004 511 V HN 0.139 nan 8.190 nan 0.000 0.424 512 T N 0.197 114.602 114.554 -0.248 0.000 2.900 512 T HA 0.618 4.966 4.350 -0.003 0.000 0.295 512 T C -0.989 173.567 174.700 -0.240 0.000 1.044 512 T CA -0.723 61.275 62.100 -0.169 0.000 0.995 512 T CB 1.837 70.585 68.868 -0.199 0.000 1.072 512 T HN 0.641 nan 8.240 nan 0.000 0.473 513 H N 0.860 119.845 119.070 -0.142 0.000 2.457 513 H HA 0.670 5.224 4.556 -0.003 0.000 0.335 513 H C -0.152 175.117 175.328 -0.098 0.000 1.115 513 H CA -0.682 55.295 56.048 -0.120 0.000 1.219 513 H CB 2.065 31.776 29.762 -0.086 0.000 1.471 513 H HN 0.767 nan 8.280 nan 0.000 0.491 514 V N -0.065 119.846 119.914 -0.004 0.000 3.078 514 V HA 0.455 4.574 4.120 -0.003 0.000 0.311 514 V C 0.176 176.279 176.094 0.014 0.000 1.138 514 V CA -1.027 61.273 62.300 0.001 0.000 1.007 514 V CB 1.848 33.661 31.823 -0.017 0.000 1.045 514 V HN 0.692 nan 8.190 nan 0.000 0.432 515 S N 0.374 116.084 115.700 0.016 0.000 2.580 515 S HA 0.188 4.656 4.470 -0.003 0.000 0.274 515 S C 0.983 175.591 174.600 0.013 0.000 1.329 515 S CA 0.480 58.687 58.200 0.013 0.000 1.036 515 S CB 0.886 64.094 63.200 0.013 0.000 0.919 515 S HN 1.079 nan 8.310 nan 0.000 0.515 516 E N 2.440 122.640 120.200 -0.000 0.000 2.331 516 E HA -0.101 4.247 4.350 -0.003 0.000 0.199 516 E C 0.788 177.394 176.600 0.011 0.000 1.008 516 E CA 0.972 57.374 56.400 0.002 0.000 0.843 516 E CB -0.034 29.648 29.700 -0.029 0.000 0.761 516 E HN 0.620 nan 8.360 nan 0.000 0.507 517 S N 0.061 115.768 115.700 0.011 0.000 2.597 517 S HA 0.133 4.602 4.470 -0.003 0.000 0.224 517 S C 1.348 175.959 174.600 0.019 0.000 0.955 517 S CA -0.371 57.839 58.200 0.016 0.000 0.933 517 S CB 0.152 63.363 63.200 0.018 0.000 0.788 517 S HN 0.334 nan 8.310 nan 0.000 0.488 518 I N 1.512 122.095 120.570 0.021 0.000 2.361 518 I HA -0.117 4.051 4.170 -0.003 0.000 0.251 518 I C 1.754 177.885 176.117 0.022 0.000 1.133 518 I CA 1.331 62.644 61.300 0.021 0.000 1.413 518 I CB -0.331 37.683 38.000 0.023 0.000 1.073 518 I HN 0.474 nan 8.210 nan 0.000 0.424 519 G N 0.934 109.749 108.800 0.026 0.000 5.045 519 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.229 519 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.229 519 G C 0.306 175.224 174.900 0.030 0.000 1.440 519 G CA 0.270 45.384 45.100 0.024 0.000 0.936 519 G HN 0.209 nan 8.290 nan 0.000 0.690 520 I N 1.498 122.085 120.570 0.028 0.000 2.418 520 I HA 0.558 4.726 4.170 -0.003 0.000 0.287 520 I C 0.295 176.431 176.117 0.031 0.000 1.008 520 I CA -0.585 60.734 61.300 0.032 0.000 1.104 520 I CB 1.340 39.355 38.000 0.024 0.000 1.264 520 I HN 0.586 nan 8.210 nan 0.000 0.438 521 M N 6.276 125.902 119.600 0.043 0.000 2.209 521 M HA 0.375 4.854 4.480 -0.003 0.000 0.355 521 M C -0.660 175.651 176.300 0.018 0.000 1.171 521 M CA -0.098 55.220 55.300 0.030 0.000 1.069 521 M CB 1.072 33.702 32.600 0.050 0.000 1.622 521 M HN 0.485 nan 8.290 nan 0.000 0.459 522 E N 4.092 124.293 120.200 0.002 0.000 2.114 522 E HA 0.380 4.728 4.350 -0.003 0.000 0.266 522 E C -1.338 175.256 176.600 -0.011 0.000 0.896 522 E CA -0.630 55.768 56.400 -0.003 0.000 0.750 522 E CB 2.090 31.790 29.700 -0.000 0.000 1.121 522 E HN 0.484 nan 8.360 nan 0.000 0.413 523 V N 4.624 124.529 119.914 -0.014 0.000 2.394 523 V HA 0.210 4.328 4.120 -0.003 0.000 0.282 523 V C 0.131 176.261 176.094 0.059 0.000 1.031 523 V CA -0.765 61.529 62.300 -0.009 0.000 0.881 523 V CB 1.210 33.004 31.823 -0.047 0.000 0.982 523 V HN 0.489 nan 8.190 nan 0.000 0.451 524 K N 3.558 124.021 120.400 0.105 0.000 2.118 524 K HA 0.641 4.960 4.320 -0.003 0.000 0.267 524 K C -0.837 175.918 176.600 0.259 0.000 0.991 524 K CA -0.520 55.851 56.287 0.141 0.000 0.916 524 K CB 2.260 34.827 32.500 0.111 0.000 1.041 524 K HN 0.390 nan 8.250 nan 0.000 0.455 525 V N 4.002 124.061 119.914 0.242 0.000 2.487 525 V HA 0.326 4.444 4.120 -0.003 0.000 0.298 525 V C -0.517 175.784 176.094 0.345 0.000 1.028 525 V CA -0.977 61.495 62.300 0.286 0.000 0.860 525 V CB 1.417 33.426 31.823 0.310 0.000 0.991 525 V HN 0.494 nan 8.190 nan 0.000 0.427 526 L N 4.703 126.053 121.223 0.212 0.000 2.331 526 L HA 0.645 4.983 4.340 -0.003 0.000 0.275 526 L C 0.129 176.943 176.870 -0.094 0.000 1.022 526 L CA -0.264 54.645 54.840 0.116 0.000 0.812 526 L CB 1.402 43.498 42.059 0.062 0.000 1.257 526 L HN 0.573 nan 8.230 nan 0.000 0.435 527 R N 0.966 121.328 120.500 -0.230 0.000 2.343 527 R HA 0.693 5.032 4.340 -0.003 0.000 0.320 527 R C -0.924 175.134 176.300 -0.404 0.000 0.956 527 R CA -0.268 55.416 56.100 -0.694 0.000 0.836 527 R CB 1.181 31.015 30.300 -0.777 0.000 1.151 527 R HN 0.860 nan 8.270 nan 0.000 0.450 528 T N -0.095 114.208 114.554 -0.419 0.000 2.930 528 T HA 0.314 4.662 4.350 -0.003 0.000 0.290 528 T C 0.160 174.732 174.700 -0.215 0.000 1.052 528 T CA -0.529 61.432 62.100 -0.233 0.000 1.017 528 T CB 1.690 70.459 68.868 -0.164 0.000 1.137 528 T HN 0.531 nan 8.240 nan 0.000 0.511 529 S N -0.292 115.334 115.700 -0.123 0.000 3.521 529 S HA 0.101 4.569 4.470 -0.003 0.000 0.328 529 S C 0.547 175.119 174.600 -0.046 0.000 1.165 529 S CA 1.065 59.219 58.200 -0.076 0.000 0.941 529 S CB -1.748 61.404 63.200 -0.080 0.000 0.951 529 S HN 2.130 nan 8.310 nan 0.000 0.539 530 G N -1.203 107.561 108.800 -0.061 0.000 2.326 530 G HA2 0.573 4.532 3.960 -0.003 0.000 0.299 530 G HA3 0.573 4.532 3.960 -0.003 0.000 0.299 530 G C -0.481 174.385 174.900 -0.056 0.000 1.643 530 G CA -0.138 44.961 45.100 -0.001 0.000 0.916 530 G HN 1.282 nan 8.290 nan 0.000 0.700 531 A N 2.001 124.814 122.820 -0.012 0.000 2.616 531 A HA 0.620 4.938 4.320 -0.003 0.000 0.294 531 A C 0.715 178.327 177.584 0.047 0.000 1.091 531 A CA -0.054 51.985 52.037 0.003 0.000 0.971 531 A CB 0.180 19.185 19.000 0.009 0.000 1.222 531 A HN 0.753 nan 8.150 nan 0.000 0.521 532 R N 0.856 121.391 120.500 0.058 0.000 2.267 532 R HA 0.479 4.817 4.340 -0.003 0.000 0.319 532 R C 0.607 176.957 176.300 0.084 0.000 1.067 532 R CA 1.263 57.402 56.100 0.066 0.000 0.936 532 R CB 0.229 30.572 30.300 0.070 0.000 1.006 532 R HN 1.037 nan 8.270 nan 0.000 0.452 533 G N 2.723 111.571 108.800 0.080 0.000 2.661 533 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.685 533 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.685 533 G C -1.335 173.630 174.900 0.108 0.000 1.298 533 G CA -0.879 44.270 45.100 0.082 0.000 0.855 533 G HN 0.646 nan 8.290 nan 0.000 0.560 534 N N -0.896 117.860 118.700 0.094 0.000 2.426 534 N HA 0.612 5.350 4.740 -0.003 0.000 0.275 534 N C -0.256 175.313 175.510 0.098 0.000 1.019 534 N CA -0.188 52.927 53.050 0.108 0.000 0.941 534 N CB 1.812 40.345 38.487 0.076 0.000 1.123 534 N HN 0.646 nan 8.380 nan 0.000 0.486 535 V N 3.504 123.496 119.914 0.131 0.000 2.638 535 V HA 0.425 4.543 4.120 -0.003 0.000 0.306 535 V C -0.451 175.659 176.094 0.027 0.000 1.052 535 V CA -0.839 61.483 62.300 0.037 0.000 0.885 535 V CB 1.830 33.638 31.823 -0.025 0.000 0.999 535 V HN 0.482 nan 8.190 nan 0.000 0.424 536 I N 4.795 125.342 120.570 -0.038 0.000 2.353 536 I HA 0.447 4.615 4.170 -0.003 0.000 0.293 536 I C -0.146 175.905 176.117 -0.110 0.000 0.992 536 I CA -0.409 60.880 61.300 -0.020 0.000 1.268 536 I CB 1.701 39.693 38.000 -0.014 0.000 1.387 536 I HN 0.281 nan 8.210 nan 0.000 0.478 537 V N 8.709 128.599 119.914 -0.041 0.000 2.380 537 V HA 0.316 4.435 4.120 -0.003 0.000 0.286 537 V C -2.318 173.814 176.094 0.064 0.000 1.015 537 V CA -1.703 60.547 62.300 -0.084 0.000 0.834 537 V CB 1.769 33.515 31.823 -0.129 0.000 1.009 537 V HN 0.576 nan 8.190 nan 0.000 0.428 538 P HA 0.333 nan 4.420 nan 0.000 0.271 538 P C -1.345 176.030 177.300 0.125 0.000 1.218 538 P CA 0.058 63.165 63.100 0.011 0.000 0.780 538 P CB 0.308 31.990 31.700 -0.030 0.000 0.901 539 Y N -0.647 119.687 120.300 0.056 0.000 2.571 539 Y HA 0.789 5.337 4.550 -0.003 0.000 0.341 539 Y C -0.860 175.112 175.900 0.119 0.000 1.076 539 Y CA -1.370 56.793 58.100 0.106 0.000 1.029 539 Y CB 1.881 40.430 38.460 0.149 0.000 1.308 539 Y HN 0.431 nan 8.280 nan 0.000 0.461 540 K N -0.220 120.353 120.400 0.288 0.000 2.551 540 K HA 0.645 4.964 4.320 -0.003 0.000 0.269 540 K C -1.496 175.288 176.600 0.306 0.000 0.949 540 K CA -0.772 55.647 56.287 0.220 0.000 0.849 540 K CB 2.084 34.649 32.500 0.109 0.000 1.411 540 K HN 0.869 nan 8.250 nan 0.000 0.432 541 T N -0.206 114.530 114.554 0.303 0.000 2.922 541 T HA 0.654 5.002 4.350 -0.003 0.000 0.285 541 T C -0.025 174.870 174.700 0.325 0.000 1.005 541 T CA -0.671 61.629 62.100 0.333 0.000 1.061 541 T CB 0.368 69.471 68.868 0.392 0.000 1.007 541 T HN 0.461 nan 8.240 nan 0.000 0.502 542 I N 1.096 121.884 120.570 0.363 0.000 2.569 542 I HA 0.296 4.464 4.170 -0.003 0.000 0.290 542 I C 0.121 176.523 176.117 0.476 0.000 1.088 542 I CA -0.725 60.788 61.300 0.354 0.000 1.047 542 I CB 2.234 40.393 38.000 0.266 0.000 1.237 542 I HN 0.703 nan 8.210 nan 0.000 0.421 543 E N 3.001 123.474 120.200 0.455 0.000 2.415 543 E HA 0.333 4.681 4.350 -0.003 0.000 0.262 543 E C 0.339 177.204 176.600 0.442 0.000 1.038 543 E CA 0.190 56.877 56.400 0.477 0.000 0.921 543 E CB 0.917 30.806 29.700 0.314 0.000 0.950 543 E HN 0.812 nan 8.360 nan 0.000 0.438 544 G N 0.379 109.420 108.800 0.402 0.000 3.434 544 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.197 544 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.197 544 G C 0.912 175.944 174.900 0.220 0.000 1.559 544 G CA 0.325 45.637 45.100 0.353 0.000 0.852 544 G HN 0.566 nan 8.290 nan 0.000 0.682 545 T N -1.194 113.450 114.554 0.151 0.000 3.067 545 T HA 0.417 4.765 4.350 -0.003 0.000 0.261 545 T C 1.165 175.935 174.700 0.118 0.000 1.110 545 T CA 0.907 63.074 62.100 0.111 0.000 1.113 545 T CB -0.143 68.768 68.868 0.072 0.000 0.917 545 T HN 0.696 nan 8.240 nan 0.000 0.499 546 A N 2.482 125.402 122.820 0.167 0.000 2.363 546 A HA 0.607 4.926 4.320 -0.003 0.000 0.270 546 A C 0.173 177.920 177.584 0.272 0.000 1.121 546 A CA -0.849 51.316 52.037 0.213 0.000 0.800 546 A CB 0.363 19.534 19.000 0.286 0.000 1.052 546 A HN 0.284 nan 8.150 nan 0.000 0.493 547 R N 1.932 122.495 120.500 0.104 0.000 2.349 547 R HA 0.472 4.810 4.340 -0.003 0.000 0.299 547 R C 0.849 176.877 176.300 -0.453 0.000 1.027 547 R CA 0.065 56.133 56.100 -0.054 0.000 0.958 547 R CB 0.803 31.056 30.300 -0.078 0.000 1.047 547 R HN 0.811 nan 8.270 nan 0.000 0.468 548 G N -0.092 108.295 108.800 -0.688 0.000 2.546 548 G HA2 0.356 4.314 3.960 -0.003 0.000 0.239 548 G HA3 0.356 4.314 3.960 -0.003 0.000 0.239 548 G C 0.451 174.970 174.900 -0.635 0.000 1.476 548 G CA -0.143 44.182 45.100 -1.292 0.000 1.064 548 G HN 0.703 nan 8.290 nan 0.000 0.561 549 G N -2.047 106.473 108.800 -0.468 0.000 2.212 549 G HA2 0.225 4.184 3.960 -0.003 0.000 0.267 549 G HA3 0.225 4.184 3.960 -0.003 0.000 0.267 549 G C 1.437 176.197 174.900 -0.233 0.000 1.002 549 G CA 1.328 46.274 45.100 -0.257 0.000 0.729 549 G HN 2.467 nan 8.290 nan 0.000 0.517 550 G N -1.174 107.440 108.800 -0.309 0.000 2.157 550 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.239 550 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.239 550 G C 0.756 175.545 174.900 -0.185 0.000 0.982 550 G CA 1.355 46.330 45.100 -0.208 0.000 0.650 550 G HN 1.063 nan 8.290 nan 0.000 0.527 551 E N -0.145 119.915 120.200 -0.234 0.000 2.011 551 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 551 E C 1.602 178.123 176.600 -0.131 0.000 0.979 551 E CA 1.119 57.423 56.400 -0.159 0.000 0.822 551 E CB 0.068 29.680 29.700 -0.147 0.000 0.782 551 E HN 0.317 nan 8.360 nan 0.000 0.459 552 D N -0.962 119.345 120.400 -0.155 0.000 2.338 552 D HA 0.113 4.751 4.640 -0.003 0.000 0.208 552 D C 0.118 176.415 176.300 -0.004 0.000 0.997 552 D CA 0.372 54.347 54.000 -0.042 0.000 0.880 552 D CB 0.580 41.411 40.800 0.050 0.000 0.980 552 D HN 0.152 nan 8.370 nan 0.000 0.509 553 F N -0.642 119.157 119.950 -0.252 0.000 2.686 553 F HA 0.461 4.986 4.527 -0.004 0.000 0.311 553 F C -0.879 174.784 175.800 -0.228 0.000 1.128 553 F CA -1.441 56.365 58.000 -0.323 0.000 0.946 553 F CB 1.355 39.917 39.000 -0.730 0.000 1.336 553 F HN -0.381 nan 8.300 nan 0.000 0.457 554 E N 1.660 121.827 120.200 -0.056 0.000 2.200 554 E HA 0.160 4.509 4.350 -0.003 0.000 0.283 554 E C -1.014 175.621 176.600 0.058 0.000 1.015 554 E CA -0.761 55.589 56.400 -0.083 0.000 0.819 554 E CB 0.650 30.349 29.700 -0.002 0.000 1.081 554 E HN 0.540 nan 8.360 nan 0.000 0.397 555 D N 3.630 123.996 120.400 -0.058 0.000 2.533 555 D HA 0.013 4.651 4.640 -0.003 0.000 0.236 555 D C -0.709 175.685 176.300 0.156 0.000 1.137 555 D CA 0.810 54.875 54.000 0.108 0.000 0.867 555 D CB 0.953 41.768 40.800 0.025 0.000 1.170 555 D HN 0.258 nan 8.370 nan 0.000 0.474 556 T N 2.394 117.092 114.554 0.240 0.000 2.985 556 T HA 0.421 4.769 4.350 -0.003 0.000 0.315 556 T C -0.504 174.368 174.700 0.287 0.000 1.001 556 T CA -0.551 61.705 62.100 0.260 0.000 1.016 556 T CB 0.437 69.483 68.868 0.296 0.000 0.993 556 T HN 0.413 nan 8.240 nan 0.000 0.454 557 C N 1.840 121.205 119.300 0.107 0.000 2.898 557 C HA 1.077 5.535 4.460 -0.003 0.000 0.304 557 C C 0.993 175.709 174.990 -0.456 0.000 1.237 557 C CA -0.384 58.528 59.018 -0.177 0.000 1.529 557 C CB 1.339 29.034 27.740 -0.074 0.000 2.021 557 C HN 1.248 nan 8.230 nan 0.000 0.474 558 G N 1.165 109.430 108.800 -0.892 0.000 2.491 558 G HA2 0.463 4.421 3.960 -0.003 0.000 0.183 558 G HA3 0.463 4.421 3.960 -0.003 0.000 0.183 558 G C -1.954 172.556 174.900 -0.649 0.000 1.221 558 G CA -0.047 44.686 45.100 -0.610 0.000 0.996 558 G HN 0.978 nan 8.290 nan 0.000 0.474 559 E N -0.603 119.474 120.200 -0.204 0.000 2.340 559 E HA 0.682 5.030 4.350 -0.003 0.000 0.273 559 E C -1.367 175.398 176.600 0.274 0.000 0.891 559 E CA -1.012 55.416 56.400 0.048 0.000 0.757 559 E CB 2.410 32.112 29.700 0.003 0.000 1.231 559 E HN 0.477 nan 8.360 nan 0.000 0.439 560 L N 1.718 123.119 121.223 0.298 0.000 2.289 560 L HA 0.393 4.731 4.340 -0.003 0.000 0.285 560 L C -0.053 176.877 176.870 0.099 0.000 1.049 560 L CA -0.609 54.319 54.840 0.147 0.000 0.804 560 L CB 1.421 43.541 42.059 0.101 0.000 1.195 560 L HN 0.703 nan 8.230 nan 0.000 0.428 561 E N 3.305 123.513 120.200 0.014 0.000 2.092 561 E HA 0.328 4.676 4.350 -0.003 0.000 0.271 561 E C -1.331 175.286 176.600 0.027 0.000 0.919 561 E CA -0.608 55.829 56.400 0.063 0.000 0.760 561 E CB 0.762 30.487 29.700 0.041 0.000 1.106 561 E HN 0.305 nan 8.360 nan 0.000 0.408 562 F N 3.467 123.444 119.950 0.045 0.000 2.420 562 F HA 0.153 4.678 4.527 -0.004 0.000 0.352 562 F C 1.132 176.981 175.800 0.080 0.000 1.108 562 F CA -0.530 57.528 58.000 0.097 0.000 1.162 562 F CB 0.969 40.094 39.000 0.209 0.000 1.118 562 F HN 0.307 nan 8.300 nan 0.000 0.510 563 Q N 1.577 121.497 119.800 0.201 0.000 2.382 563 Q HA 0.055 4.393 4.340 -0.003 0.000 0.229 563 Q C -0.234 175.861 176.000 0.158 0.000 1.006 563 Q CA -0.676 55.211 55.803 0.140 0.000 0.916 563 Q CB 0.513 29.299 28.738 0.081 0.000 1.235 563 Q HN 0.559 nan 8.270 nan 0.000 0.512 564 N N 1.329 120.095 118.700 0.110 0.000 2.294 564 N HA -0.147 4.591 4.740 -0.003 0.000 0.263 564 N C -0.539 175.022 175.510 0.085 0.000 1.281 564 N CA 0.793 53.898 53.050 0.091 0.000 0.846 564 N CB 0.205 38.729 38.487 0.061 0.000 1.061 564 N HN 0.443 nan 8.380 nan 0.000 0.478 565 D N -0.259 120.190 120.400 0.082 0.000 2.946 565 D HA -0.230 4.408 4.640 -0.003 0.000 0.202 565 D C -0.689 175.665 176.300 0.091 0.000 1.068 565 D CA 0.912 54.951 54.000 0.065 0.000 1.011 565 D CB -1.151 39.674 40.800 0.041 0.000 1.105 565 D HN 0.790 nan 8.370 nan 0.000 0.425 566 E N 0.335 120.623 120.200 0.147 0.000 2.229 566 E HA 0.375 4.724 4.350 -0.003 0.000 0.283 566 E C 1.547 178.333 176.600 0.309 0.000 1.030 566 E CA -0.293 56.222 56.400 0.193 0.000 0.836 566 E CB 0.619 30.434 29.700 0.192 0.000 1.068 566 E HN 0.426 nan 8.360 nan 0.000 0.401 567 I N 1.842 122.558 120.570 0.243 0.000 4.327 567 I HA 0.351 4.519 4.170 -0.003 0.000 0.331 567 I C -0.484 175.822 176.117 0.315 0.000 1.348 567 I CA -0.393 61.043 61.300 0.227 0.000 1.152 567 I CB 1.307 39.350 38.000 0.072 0.000 1.151 567 I HN 0.217 nan 8.210 nan 0.000 0.410 568 V N 2.128 122.222 119.914 0.299 0.000 2.808 568 V HA 0.614 4.732 4.120 -0.003 0.000 0.308 568 V C -1.431 174.703 176.094 0.066 0.000 1.099 568 V CA -0.299 62.145 62.300 0.241 0.000 0.920 568 V CB 2.259 34.157 31.823 0.125 0.000 1.014 568 V HN 0.160 nan 8.190 nan 0.000 0.425 569 K N 3.071 123.479 120.400 0.013 0.000 2.480 569 K HA 0.689 5.007 4.320 -0.003 0.000 0.258 569 K C -1.146 175.422 176.600 -0.055 0.000 0.990 569 K CA -0.700 55.481 56.287 -0.176 0.000 0.857 569 K CB 2.443 34.616 32.500 -0.544 0.000 1.384 569 K HN 0.677 nan 8.250 nan 0.000 0.446 570 T N 1.262 115.762 114.554 -0.089 0.000 2.861 570 T HA 0.563 4.911 4.350 -0.003 0.000 0.287 570 T C -0.064 174.568 174.700 -0.113 0.000 1.003 570 T CA -0.577 61.489 62.100 -0.057 0.000 0.977 570 T CB 1.002 69.848 68.868 -0.037 0.000 0.996 570 T HN 0.316 nan 8.240 nan 0.000 0.448 571 I N 2.267 122.762 120.570 -0.125 0.000 2.339 571 I HA 0.349 4.517 4.170 -0.003 0.000 0.290 571 I C 0.231 176.307 176.117 -0.067 0.000 0.994 571 I CA -0.473 60.706 61.300 -0.201 0.000 1.191 571 I CB 1.588 39.379 38.000 -0.348 0.000 1.343 571 I HN 0.474 nan 8.210 nan 0.000 0.458 572 S N 5.366 121.050 115.700 -0.026 0.000 2.429 572 S HA 0.525 4.993 4.470 -0.003 0.000 0.302 572 S C -0.273 174.359 174.600 0.055 0.000 1.115 572 S CA -0.570 57.639 58.200 0.016 0.000 1.095 572 S CB 1.339 64.550 63.200 0.017 0.000 0.987 572 S HN 0.297 nan 8.310 nan 0.000 0.474 573 V N 4.863 124.820 119.914 0.072 0.000 2.448 573 V HA 0.364 4.482 4.120 -0.003 0.000 0.295 573 V C -0.011 176.137 176.094 0.091 0.000 1.025 573 V CA -0.961 61.406 62.300 0.111 0.000 0.859 573 V CB 1.663 33.585 31.823 0.165 0.000 0.988 573 V HN 0.700 nan 8.190 nan 0.000 0.431 574 K N 3.360 123.810 120.400 0.082 0.000 2.349 574 K HA 0.484 4.802 4.320 -0.003 0.000 0.288 574 K C -0.839 175.798 176.600 0.062 0.000 1.058 574 K CA -0.265 56.056 56.287 0.057 0.000 0.953 574 K CB 1.523 34.045 32.500 0.037 0.000 0.997 574 K HN 0.440 nan 8.250 nan 0.000 0.477 575 V N 5.345 125.293 119.914 0.056 0.000 2.417 575 V HA 0.269 4.387 4.120 -0.003 0.000 0.291 575 V C -0.056 176.058 176.094 0.033 0.000 1.024 575 V CA -0.903 61.431 62.300 0.057 0.000 0.861 575 V CB 1.438 33.310 31.823 0.080 0.000 0.985 575 V HN 0.573 nan 8.190 nan 0.000 0.436 576 I N 3.730 124.311 120.570 0.019 0.000 2.312 576 I HA 0.369 4.537 4.170 -0.003 0.000 0.290 576 I C 0.184 176.304 176.117 0.004 0.000 1.008 576 I CA -0.292 61.008 61.300 0.001 0.000 1.226 576 I CB 1.162 39.147 38.000 -0.026 0.000 1.371 576 I HN 0.570 nan 8.210 nan 0.000 0.468 577 D N 5.214 125.619 120.400 0.007 0.000 2.344 577 D HA 0.349 4.987 4.640 -0.003 0.000 0.244 577 D C -0.392 175.911 176.300 0.006 0.000 1.134 577 D CA 0.210 54.216 54.000 0.009 0.000 0.930 577 D CB 1.345 42.153 40.800 0.014 0.000 1.175 577 D HN 0.643 nan 8.370 nan 0.000 0.437 578 D N -1.287 119.120 120.400 0.011 0.000 2.798 578 D HA 0.247 4.886 4.640 -0.003 0.000 0.308 578 D C -0.444 175.875 176.300 0.032 0.000 1.187 578 D CA -0.496 53.511 54.000 0.013 0.000 1.033 578 D CB 0.311 41.114 40.800 0.005 0.000 1.445 578 D HN 0.344 nan 8.370 nan 0.000 0.550 579 E N -0.941 119.274 120.200 0.025 0.000 2.558 579 E HA 0.160 4.508 4.350 -0.003 0.000 0.205 579 E C -0.485 176.124 176.600 0.014 0.000 1.006 579 E CA -0.347 56.072 56.400 0.032 0.000 0.961 579 E CB 0.662 30.364 29.700 0.003 0.000 1.044 579 E HN 0.253 nan 8.360 nan 0.000 0.465 580 E N 0.435 120.662 120.200 0.044 0.000 2.202 580 E HA 0.221 4.570 4.350 -0.003 0.000 0.272 580 E C -0.712 176.014 176.600 0.210 0.000 0.951 580 E CA -0.706 55.721 56.400 0.044 0.000 0.813 580 E CB 1.024 30.739 29.700 0.025 0.000 1.151 580 E HN 0.046 nan 8.360 nan 0.000 0.398 581 Y N 1.292 121.599 120.300 0.011 0.000 2.404 581 Y HA 0.334 4.882 4.550 -0.003 0.000 0.344 581 Y C 0.591 176.488 175.900 -0.005 0.000 0.970 581 Y CA -0.571 57.538 58.100 0.014 0.000 1.180 581 Y CB 0.472 39.035 38.460 0.172 0.000 1.138 581 Y HN 0.366 nan 8.280 nan 0.000 0.510 582 E N 1.381 121.614 120.200 0.055 0.000 2.445 582 E HA 0.449 4.797 4.350 -0.003 0.000 0.273 582 E C -0.920 175.671 176.600 -0.015 0.000 0.961 582 E CA -1.355 55.064 56.400 0.032 0.000 0.807 582 E CB 2.201 31.913 29.700 0.020 0.000 1.362 582 E HN 0.320 nan 8.360 nan 0.000 0.453 583 K N 0.949 121.356 120.400 0.011 0.000 2.180 583 K HA 0.182 4.500 4.320 -0.003 0.000 0.251 583 K C -0.145 176.443 176.600 -0.019 0.000 1.014 583 K CA -0.468 55.822 56.287 0.006 0.000 0.913 583 K CB 0.215 32.729 32.500 0.023 0.000 1.008 583 K HN 0.261 nan 8.250 nan 0.000 0.490 584 N N 1.912 120.602 118.700 -0.016 0.000 2.441 584 N HA 0.039 4.777 4.740 -0.003 0.000 0.251 584 N C -0.600 174.900 175.510 -0.017 0.000 1.242 584 N CA 0.448 53.483 53.050 -0.024 0.000 0.898 584 N CB 0.458 38.938 38.487 -0.012 0.000 1.100 584 N HN 0.305 nan 8.380 nan 0.000 0.443 585 K N -0.199 120.191 120.400 -0.017 0.000 2.340 585 K HA 0.542 4.860 4.320 -0.003 0.000 0.244 585 K C -0.415 176.169 176.600 -0.027 0.000 0.973 585 K CA -0.838 55.452 56.287 0.004 0.000 0.828 585 K CB 1.724 34.250 32.500 0.044 0.000 1.226 585 K HN 0.643 nan 8.250 nan 0.000 0.437 586 T N -1.098 113.436 114.554 -0.033 0.000 2.887 586 T HA 0.746 5.094 4.350 -0.003 0.000 0.288 586 T C -0.584 174.048 174.700 -0.112 0.000 1.021 586 T CA -0.783 61.200 62.100 -0.194 0.000 1.000 586 T CB 0.620 69.314 68.868 -0.291 0.000 1.034 586 T HN 0.507 nan 8.240 nan 0.000 0.467 587 F N -0.357 119.236 119.950 -0.594 0.000 2.726 587 F HA 0.919 5.443 4.527 -0.004 0.000 0.324 587 F C -2.174 173.070 175.800 -0.927 0.000 1.140 587 F CA -2.363 55.270 58.000 -0.613 0.000 0.964 587 F CB 0.978 39.574 39.000 -0.672 0.000 1.399 587 F HN 0.555 nan 8.300 nan 0.000 0.491 588 F N 0.786 120.649 119.950 -0.146 0.000 2.588 588 F HA 0.770 5.296 4.527 -0.003 0.000 0.314 588 F C -1.096 174.641 175.800 -0.105 0.000 1.069 588 F CA -0.914 56.962 58.000 -0.207 0.000 0.931 588 F CB 2.116 41.080 39.000 -0.059 0.000 1.260 588 F HN 0.329 nan 8.300 nan 0.000 0.465 589 L N 1.422 122.657 121.223 0.020 0.000 2.354 589 L HA 0.579 4.917 4.340 -0.003 0.000 0.269 589 L C -0.869 176.190 176.870 0.315 0.000 1.005 589 L CA -0.419 54.505 54.840 0.140 0.000 0.819 589 L CB 2.185 44.233 42.059 -0.018 0.000 1.311 589 L HN 0.575 nan 8.230 nan 0.000 0.423 590 E N 2.723 123.181 120.200 0.430 0.000 2.293 590 E HA 0.579 4.927 4.350 -0.003 0.000 0.270 590 E C -1.305 175.511 176.600 0.360 0.000 0.879 590 E CA -0.746 55.907 56.400 0.422 0.000 0.756 590 E CB 2.926 32.766 29.700 0.232 0.000 1.208 590 E HN 0.473 nan 8.360 nan 0.000 0.428 591 I N -1.111 119.548 120.570 0.148 0.000 2.498 591 I HA 0.726 4.894 4.170 -0.003 0.000 0.301 591 I C 0.440 176.564 176.117 0.011 0.000 0.984 591 I CA -0.727 60.578 61.300 0.008 0.000 1.204 591 I CB 1.449 39.297 38.000 -0.253 0.000 1.362 591 I HN 0.485 nan 8.210 nan 0.000 0.471 592 G N 2.964 111.770 108.800 0.011 0.000 2.613 592 G HA2 0.288 4.246 3.960 -0.003 0.000 0.303 592 G HA3 0.288 4.246 3.960 -0.003 0.000 0.303 592 G C -0.856 174.019 174.900 -0.041 0.000 1.312 592 G CA -0.731 44.365 45.100 -0.007 0.000 1.036 592 G HN 0.864 nan 8.290 nan 0.000 0.513 593 E N 1.241 121.418 120.200 -0.038 0.000 2.498 593 E HA 0.091 4.439 4.350 -0.003 0.000 0.252 593 E C -1.873 174.675 176.600 -0.086 0.000 1.025 593 E CA -1.213 55.157 56.400 -0.050 0.000 0.938 593 E CB 0.399 30.079 29.700 -0.033 0.000 0.947 593 E HN 0.063 nan 8.360 nan 0.000 0.478 594 P HA 0.123 nan 4.420 nan 0.000 0.271 594 P C -1.043 176.178 177.300 -0.131 0.000 1.218 594 P CA 0.045 63.008 63.100 -0.228 0.000 0.780 594 P CB 0.726 32.185 31.700 -0.402 0.000 0.901 595 R N 1.249 121.676 120.500 -0.122 0.000 2.621 595 R HA 0.477 4.816 4.340 -0.003 0.000 0.284 595 R C -0.377 175.898 176.300 -0.041 0.000 0.998 595 R CA -0.932 55.131 56.100 -0.061 0.000 0.895 595 R CB 1.581 31.856 30.300 -0.042 0.000 1.195 595 R HN 0.412 nan 8.270 nan 0.000 0.450 596 L N 2.618 123.834 121.223 -0.012 0.000 2.456 596 L HA 0.255 4.593 4.340 -0.003 0.000 0.272 596 L C -0.114 176.761 176.870 0.009 0.000 1.189 596 L CA 0.028 54.874 54.840 0.010 0.000 0.846 596 L CB 0.874 42.945 42.059 0.021 0.000 1.111 596 L HN 0.339 nan 8.230 nan 0.000 0.475 633 R N 1.896 122.391 120.500 -0.008 0.000 2.623 633 R HA 0.273 4.611 4.340 -0.003 0.000 0.271 633 R C -2.228 174.086 176.300 0.023 0.000 1.043 633 R CA -1.019 55.085 56.100 0.006 0.000 1.083 633 R CB 0.113 30.413 30.300 -0.001 0.000 0.974 633 R HN 0.239 nan 8.270 nan 0.000 0.436 634 P HA 0.175 nan 4.420 nan 0.000 0.272 634 P C -0.169 177.188 177.300 0.094 0.000 1.223 634 P CA -0.002 63.178 63.100 0.133 0.000 0.784 634 P CB 0.583 32.404 31.700 0.201 0.000 0.923 635 I N -2.251 118.402 120.570 0.137 0.000 3.191 635 I HA 0.475 4.644 4.170 -0.003 0.000 0.313 635 I C -0.859 175.326 176.117 0.113 0.000 1.193 635 I CA -1.724 59.621 61.300 0.075 0.000 0.968 635 I CB 1.610 39.621 38.000 0.020 0.000 1.262 635 I HN 0.041 nan 8.210 nan 0.000 0.456 636 L N 2.392 123.642 121.223 0.045 0.000 2.397 636 L HA 0.558 4.896 4.340 -0.003 0.000 0.271 636 L C 0.949 177.813 176.870 -0.010 0.000 1.148 636 L CA 0.018 54.875 54.840 0.027 0.000 0.825 636 L CB 0.941 42.997 42.059 -0.004 0.000 1.117 636 L HN 0.937 nan 8.230 nan 0.000 0.456 637 G N 1.150 109.929 108.800 -0.034 0.000 2.773 637 G HA2 0.183 4.142 3.960 -0.003 0.000 0.186 637 G HA3 0.183 4.142 3.960 -0.003 0.000 0.186 637 G C 0.535 175.370 174.900 -0.108 0.000 1.411 637 G CA -0.216 44.836 45.100 -0.081 0.000 1.054 637 G HN 0.721 nan 8.290 nan 0.000 0.579 638 E N -0.212 119.863 120.200 -0.208 0.000 2.072 638 E HA -0.056 4.292 4.350 -0.003 0.000 0.191 638 E C -0.004 176.418 176.600 -0.297 0.000 0.985 638 E CA 0.785 56.976 56.400 -0.349 0.000 0.801 638 E CB -0.034 29.264 29.700 -0.670 0.000 0.750 638 E HN 0.305 nan 8.360 nan 0.000 0.452 639 H N 0.046 119.156 119.070 0.066 0.000 2.685 639 H HA 0.172 4.726 4.556 -0.003 0.000 0.307 639 H C 0.457 175.881 175.328 0.159 0.000 1.017 639 H CA 0.017 56.150 56.048 0.141 0.000 1.237 639 H CB 1.182 31.059 29.762 0.192 0.000 1.409 639 H HN 0.102 nan 8.280 nan 0.000 0.488 640 T N -0.530 114.175 114.554 0.251 0.000 2.975 640 T HA 0.246 4.595 4.350 -0.003 0.000 0.257 640 T C 0.503 175.411 174.700 0.347 0.000 1.003 640 T CA -0.202 61.981 62.100 0.139 0.000 0.932 640 T CB 0.812 69.713 68.868 0.054 0.000 1.087 640 T HN 0.234 nan 8.240 nan 0.000 0.512 641 K N 1.035 121.677 120.400 0.404 0.000 2.397 641 K HA 0.681 4.999 4.320 -0.003 0.000 0.253 641 K C -1.957 174.795 176.600 0.253 0.000 0.932 641 K CA -0.949 55.547 56.287 0.350 0.000 0.795 641 K CB 2.689 35.298 32.500 0.181 0.000 1.159 641 K HN 0.078 nan 8.250 nan 0.000 0.424 642 L N 1.820 123.068 121.223 0.042 0.000 2.349 642 L HA 0.340 4.678 4.340 -0.003 0.000 0.278 642 L C -0.729 176.025 176.870 -0.193 0.000 0.996 642 L CA -0.198 54.489 54.840 -0.256 0.000 0.825 642 L CB 1.700 43.233 42.059 -0.876 0.000 1.243 642 L HN 0.654 nan 8.230 nan 0.000 0.412 643 E N 3.998 124.075 120.200 -0.205 0.000 2.200 643 E HA 0.456 4.805 4.350 -0.003 0.000 0.283 643 E C -1.486 174.726 176.600 -0.647 0.000 1.015 643 E CA -0.634 55.474 56.400 -0.486 0.000 0.819 643 E CB 1.360 30.879 29.700 -0.302 0.000 1.081 643 E HN 0.566 nan 8.360 nan 0.000 0.397 644 V N 6.708 126.055 119.914 -0.946 0.000 2.370 644 V HA 0.314 4.432 4.120 -0.003 0.000 0.283 644 V C 0.115 175.772 176.094 -0.728 0.000 1.023 644 V CA -0.578 61.181 62.300 -0.902 0.000 0.857 644 V CB 1.189 32.162 31.823 -1.417 0.000 0.985 644 V HN 0.637 nan 8.190 nan 0.000 0.443 645 I N 6.062 126.288 120.570 -0.572 0.000 2.307 645 I HA 0.392 4.560 4.170 -0.003 0.000 0.289 645 I C -0.171 175.797 176.117 -0.248 0.000 1.021 645 I CA -0.174 60.862 61.300 -0.440 0.000 1.224 645 I CB 1.138 38.760 38.000 -0.630 0.000 1.376 645 I HN 0.456 nan 8.210 nan 0.000 0.470 646 I N 6.710 127.209 120.570 -0.118 0.000 2.301 646 I HA 0.167 4.335 4.170 -0.003 0.000 0.292 646 I C 0.251 176.352 176.117 -0.026 0.000 1.046 646 I CA -0.343 60.943 61.300 -0.023 0.000 1.282 646 I CB 0.255 38.291 38.000 0.061 0.000 1.409 646 I HN 0.543 nan 8.210 nan 0.000 0.484 647 E N 5.236 125.429 120.200 -0.012 0.000 2.223 647 E HA 0.100 4.448 4.350 -0.003 0.000 0.282 647 E C -0.119 176.441 176.600 -0.067 0.000 1.046 647 E CA -0.587 55.806 56.400 -0.012 0.000 0.857 647 E CB 0.864 30.583 29.700 0.032 0.000 1.055 647 E HN 0.388 nan 8.360 nan 0.000 0.409 648 E N 2.100 122.214 120.200 -0.144 0.000 2.608 648 E HA -0.121 4.227 4.350 -0.003 0.000 0.259 648 E C 0.321 176.708 176.600 -0.355 0.000 0.951 648 E CA 0.460 56.663 56.400 -0.329 0.000 0.945 648 E CB 0.505 29.864 29.700 -0.569 0.000 0.916 648 E HN 0.460 nan 8.360 nan 0.000 0.477 649 S N 3.155 118.693 115.700 -0.271 0.000 2.503 649 S HA 0.074 4.542 4.470 -0.003 0.000 0.215 649 S C -0.065 174.525 174.600 -0.017 0.000 1.003 649 S CA 0.106 58.249 58.200 -0.095 0.000 0.910 649 S CB -0.589 62.597 63.200 -0.025 0.000 0.790 649 S HN 0.591 nan 8.310 nan 0.000 0.514 650 Y N 0.000 120.251 120.300 -0.081 0.000 2.660 650 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 650 Y CA 0.000 57.986 58.100 -0.190 0.000 1.940 650 Y CB 0.000 38.161 38.460 -0.499 0.000 1.050 650 Y HN 0.000 nan 8.280 nan 0.000 0.758