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 2dx0_1_A DATA FIRST_RESID 520 DATA SEQUENCE DTPPTELHFG EKWFHKKVES RTSAEKLLQE YCAETGAKDG TFLVRESETF DATA SEQUENCE PNDYTLSFWR SGRVQHcRIR STMENGVMKY YLTDNLTFNS IYALIQHYRE DATA SEQUENCE AHLRcAEFEL RLTDPVP 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 520 D HA 0.000 nan 4.640 nan 0.000 0.175 520 D C 0.000 176.415 176.300 0.191 0.000 2.045 520 D CA 0.000 54.075 54.000 0.124 0.000 0.868 520 D CB 0.000 40.877 40.800 0.129 0.000 0.688 521 T N 0.633 115.283 114.554 0.161 0.000 2.916 521 T HA 0.449 4.800 4.350 0.001 0.000 0.303 521 T C -2.025 172.673 174.700 -0.003 0.000 1.025 521 T CA -1.040 61.106 62.100 0.076 0.000 1.142 521 T CB 1.056 69.835 68.868 -0.148 0.000 0.947 521 T HN -0.018 nan 8.240 nan 0.000 0.544 522 P HA 0.112 nan 4.420 nan 0.000 0.265 522 P C -1.809 175.482 177.300 -0.015 0.000 1.187 522 P CA -1.371 61.762 63.100 0.055 0.000 0.766 522 P CB 0.218 31.983 31.700 0.109 0.000 0.820 523 P HA -0.153 nan 4.420 nan 0.000 0.221 523 P C 1.213 178.507 177.300 -0.011 0.000 1.145 523 P CA 1.590 64.681 63.100 -0.015 0.000 0.795 523 P CB -0.604 31.105 31.700 0.014 0.000 0.775 524 T N -3.229 111.368 114.554 0.073 0.000 3.113 524 T HA -0.005 4.345 4.350 0.001 0.000 0.263 524 T C 1.143 175.934 174.700 0.152 0.000 1.143 524 T CA 0.708 62.898 62.100 0.151 0.000 1.090 524 T CB -0.392 68.671 68.868 0.325 0.000 0.922 524 T HN 0.116 nan 8.240 nan 0.000 0.521 525 E N 0.355 120.560 120.200 0.009 0.000 2.562 525 E HA 0.339 4.690 4.350 0.001 0.000 0.214 525 E C 1.846 178.331 176.600 -0.193 0.000 0.979 525 E CA -0.169 56.258 56.400 0.047 0.000 1.002 525 E CB -0.121 29.487 29.700 -0.152 0.000 1.048 525 E HN 0.429 nan 8.360 nan 0.000 0.488 526 L N 0.853 121.885 121.223 -0.318 0.000 2.034 526 L HA -0.223 4.118 4.340 0.001 0.000 0.217 526 L C 1.676 178.153 176.870 -0.656 0.000 1.077 526 L CA 1.433 55.976 54.840 -0.496 0.000 0.769 526 L CB -0.511 41.177 42.059 -0.618 0.000 0.890 526 L HN 0.259 nan 8.230 nan 0.000 0.435 527 H N -1.907 116.857 119.070 -0.510 0.000 2.505 527 H HA 0.286 4.843 4.556 0.001 0.000 0.289 527 H C -0.450 174.510 175.328 -0.613 0.000 1.052 527 H CA -0.161 55.566 56.048 -0.535 0.000 1.156 527 H CB -0.157 29.281 29.762 -0.541 0.000 1.507 527 H HN 0.165 nan 8.280 nan 0.000 0.548 528 F N 0.114 119.956 119.950 -0.180 0.000 2.480 528 F HA 0.472 4.999 4.527 0.001 0.000 0.329 528 F C 1.138 176.836 175.800 -0.171 0.000 1.091 528 F CA -1.318 56.511 58.000 -0.286 0.000 0.972 528 F CB 1.785 40.523 39.000 -0.436 0.000 1.150 528 F HN -0.026 nan 8.300 nan 0.000 0.467 529 G N 1.543 110.415 108.800 0.119 0.000 2.349 529 G HA2 0.439 4.399 3.960 0.001 0.000 0.281 529 G HA3 0.439 4.399 3.960 0.001 0.000 0.281 529 G C -0.711 174.199 174.900 0.016 0.000 1.182 529 G CA -0.352 44.777 45.100 0.048 0.000 0.899 529 G HN 0.747 nan 8.290 nan 0.000 0.455 530 E N 2.595 122.634 120.200 -0.268 0.000 2.914 530 E HA 0.111 4.461 4.350 0.001 0.000 0.246 530 E C 0.484 176.568 176.600 -0.859 0.000 1.146 530 E CA -0.420 55.467 56.400 -0.855 0.000 0.803 530 E CB 1.463 30.436 29.700 -1.213 0.000 1.409 530 E HN 0.519 nan 8.360 nan 0.000 0.392 531 K N 1.159 121.233 120.400 -0.543 0.000 2.211 531 K HA -0.111 4.209 4.320 0.001 0.000 0.204 531 K C 1.458 177.814 176.600 -0.406 0.000 1.047 531 K CA 1.364 57.459 56.287 -0.320 0.000 0.935 531 K CB 0.070 32.504 32.500 -0.110 0.000 0.728 531 K HN 0.600 nan 8.250 nan 0.000 0.452 532 W N -0.241 120.906 121.300 -0.255 0.000 3.047 532 W HA 0.130 4.791 4.660 0.001 0.000 0.250 532 W C 0.022 176.269 176.519 -0.454 0.000 1.314 532 W CA -0.627 56.457 57.345 -0.435 0.000 1.540 532 W CB -0.721 28.406 29.460 -0.555 0.000 1.127 532 W HN -0.188 nan 8.180 nan 0.000 0.679 533 F N 3.893 123.402 119.950 -0.735 0.000 2.421 533 F HA 0.282 4.809 4.527 0.001 0.000 0.358 533 F C -0.103 175.383 175.800 -0.523 0.000 1.115 533 F CA -0.502 57.225 58.000 -0.454 0.000 1.160 533 F CB 0.336 39.013 39.000 -0.539 0.000 1.123 533 F HN -0.099 nan 8.300 nan 0.000 0.508 534 H N 6.983 125.726 119.070 -0.545 0.000 2.791 534 H HA 0.164 4.720 4.556 0.001 0.000 0.272 534 H C 0.584 175.628 175.328 -0.472 0.000 1.188 534 H CA -0.480 55.338 56.048 -0.383 0.000 1.436 534 H CB 1.041 30.689 29.762 -0.189 0.000 1.467 534 H HN 0.697 nan 8.280 nan 0.000 0.500 535 K N 0.784 120.968 120.400 -0.359 0.000 2.439 535 K HA -0.072 4.248 4.320 0.001 0.000 0.197 535 K C 0.710 177.278 176.600 -0.053 0.000 1.041 535 K CA 0.693 56.872 56.287 -0.179 0.000 0.970 535 K CB 0.300 32.822 32.500 0.038 0.000 0.773 535 K HN 0.078 nan 8.250 nan 0.000 0.479 536 K N 1.294 121.675 120.400 -0.030 0.000 2.116 536 K HA 0.027 4.348 4.320 0.001 0.000 0.203 536 K C 0.758 177.337 176.600 -0.035 0.000 1.052 536 K CA 0.465 56.739 56.287 -0.022 0.000 0.952 536 K CB -0.296 32.190 32.500 -0.023 0.000 0.729 536 K HN -0.099 nan 8.250 nan 0.000 0.446 537 V N 3.653 123.544 119.914 -0.038 0.000 2.382 537 V HA -0.025 4.096 4.120 0.001 0.000 0.250 537 V C 0.278 176.356 176.094 -0.027 0.000 1.069 537 V CA 0.489 62.768 62.300 -0.036 0.000 1.130 537 V CB -0.636 31.175 31.823 -0.020 0.000 1.165 537 V HN 0.282 nan 8.190 nan 0.000 0.483 538 E N 2.415 122.598 120.200 -0.029 0.000 2.370 538 E HA 0.238 4.588 4.350 0.001 0.000 0.194 538 E C 0.366 176.946 176.600 -0.034 0.000 1.057 538 E CA -0.027 56.355 56.400 -0.029 0.000 1.011 538 E CB 0.597 30.281 29.700 -0.027 0.000 1.132 538 E HN 0.554 nan 8.360 nan 0.000 0.450 539 S N -0.057 115.623 115.700 -0.034 0.000 2.535 539 S HA 0.198 4.668 4.470 0.001 0.000 0.272 539 S C 0.304 174.869 174.600 -0.058 0.000 1.149 539 S CA -0.798 57.374 58.200 -0.046 0.000 0.888 539 S CB 1.611 64.788 63.200 -0.037 0.000 1.110 539 S HN 0.253 nan 8.310 nan 0.000 0.463 540 R N 2.046 122.483 120.500 -0.106 0.000 2.081 540 R HA -0.075 4.266 4.340 0.001 0.000 0.235 540 R C 1.378 177.629 176.300 -0.082 0.000 1.131 540 R CA 2.579 58.558 56.100 -0.202 0.000 0.960 540 R CB -0.855 29.261 30.300 -0.307 0.000 0.856 540 R HN 0.715 nan 8.270 nan 0.000 0.436 541 T N -0.133 114.396 114.554 -0.041 0.000 2.777 541 T HA -0.139 4.211 4.350 0.001 0.000 0.266 541 T C 1.815 176.528 174.700 0.022 0.000 1.040 541 T CA 1.588 63.692 62.100 0.006 0.000 1.141 541 T CB -0.287 68.579 68.868 -0.003 0.000 0.868 541 T HN 0.317 nan 8.240 nan 0.000 0.444 542 S N 0.940 116.641 115.700 0.003 0.000 2.368 542 S HA -0.084 4.386 4.470 0.001 0.000 0.225 542 S C 2.381 176.993 174.600 0.021 0.000 1.030 542 S CA 1.336 59.537 58.200 0.002 0.000 0.999 542 S CB -0.509 62.681 63.200 -0.016 0.000 0.844 542 S HN 0.513 nan 8.310 nan 0.000 0.459 543 A N 1.156 124.003 122.820 0.045 0.000 1.902 543 A HA -0.103 4.217 4.320 0.001 0.000 0.217 543 A C 1.986 179.655 177.584 0.141 0.000 1.181 543 A CA 1.674 53.771 52.037 0.099 0.000 0.623 543 A CB -0.718 18.378 19.000 0.160 0.000 0.818 543 A HN 0.732 nan 8.150 nan 0.000 0.443 544 E N -0.141 120.161 120.200 0.169 0.000 2.150 544 E HA -0.173 4.178 4.350 0.001 0.000 0.193 544 E C 1.998 178.674 176.600 0.126 0.000 0.985 544 E CA 1.231 57.737 56.400 0.176 0.000 0.814 544 E CB -0.135 29.676 29.700 0.185 0.000 0.752 544 E HN 0.623 nan 8.360 nan 0.000 0.466 545 K N 0.833 121.280 120.400 0.079 0.000 2.031 545 K HA -0.048 4.273 4.320 0.001 0.000 0.205 545 K C 2.280 178.897 176.600 0.027 0.000 1.049 545 K CA 0.619 56.935 56.287 0.049 0.000 0.939 545 K CB -0.129 32.386 32.500 0.026 0.000 0.717 545 K HN 0.089 nan 8.250 nan 0.000 0.438 546 L N 1.329 122.560 121.223 0.013 0.000 2.042 546 L HA -0.216 4.124 4.340 0.001 0.000 0.210 546 L C 2.226 179.095 176.870 -0.002 0.000 1.076 546 L CA 1.453 56.281 54.840 -0.020 0.000 0.749 546 L CB -0.217 41.804 42.059 -0.064 0.000 0.893 546 L HN 0.270 nan 8.230 nan 0.000 0.432 547 L N -0.735 120.508 121.223 0.034 0.000 2.056 547 L HA -0.267 4.073 4.340 0.001 0.000 0.207 547 L C 2.658 179.435 176.870 -0.155 0.000 1.078 547 L CA 1.407 56.258 54.840 0.018 0.000 0.749 547 L CB -0.467 41.692 42.059 0.167 0.000 0.901 547 L HN 0.423 nan 8.230 nan 0.000 0.433 548 Q N 0.487 120.264 119.800 -0.038 0.000 2.020 548 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 548 Q C 1.963 177.867 176.000 -0.160 0.000 0.982 548 Q CA 1.945 57.691 55.803 -0.094 0.000 0.838 548 Q CB -0.072 28.719 28.738 0.089 0.000 0.899 548 Q HN 0.499 nan 8.270 nan 0.000 0.423 549 E N -0.525 119.636 120.200 -0.065 0.000 2.070 549 E HA -0.244 4.106 4.350 0.001 0.000 0.197 549 E C 1.832 178.390 176.600 -0.071 0.000 1.004 549 E CA 1.524 57.894 56.400 -0.050 0.000 0.805 549 E CB -0.295 29.399 29.700 -0.010 0.000 0.744 549 E HN 0.502 nan 8.360 nan 0.000 0.451 550 Y N -0.076 120.103 120.300 -0.202 0.000 2.337 550 Y HA -0.164 4.387 4.550 0.001 0.000 0.293 550 Y C 2.056 177.768 175.900 -0.314 0.000 1.123 550 Y CA 1.051 59.024 58.100 -0.212 0.000 1.201 550 Y CB 0.196 38.550 38.460 -0.176 0.000 1.011 550 Y HN 0.071 nan 8.280 nan 0.000 0.545 551 C N -1.090 117.887 119.300 -0.537 0.000 2.487 551 C HA 0.289 4.749 4.460 0.001 0.000 0.311 551 C C 2.898 177.465 174.990 -0.705 0.000 1.367 551 C CA 0.487 58.968 59.018 -0.895 0.000 1.865 551 C CB -0.980 25.630 27.740 -1.884 0.000 2.277 551 C HN 0.655 nan 8.230 nan 0.000 0.521 552 A N 1.291 123.753 122.820 -0.596 0.000 1.915 552 A HA -0.279 4.041 4.320 0.001 0.000 0.220 552 A C 1.643 179.201 177.584 -0.043 0.000 1.198 552 A CA 2.377 54.332 52.037 -0.137 0.000 0.647 552 A CB -0.520 18.465 19.000 -0.025 0.000 0.825 552 A HN 0.791 nan 8.150 nan 0.000 0.456 553 E N -2.004 118.132 120.200 -0.108 0.000 2.676 553 E HA 0.070 4.420 4.350 0.001 0.000 0.222 553 E C 0.918 177.456 176.600 -0.105 0.000 0.968 553 E CA 0.519 56.879 56.400 -0.068 0.000 1.090 553 E CB 0.448 30.120 29.700 -0.047 0.000 1.066 553 E HN 0.709 nan 8.360 nan 0.000 0.496 554 T N -2.603 111.843 114.554 -0.181 0.000 3.086 554 T HA 0.250 4.601 4.350 0.001 0.000 0.250 554 T C 1.600 176.198 174.700 -0.169 0.000 1.074 554 T CA 0.360 62.331 62.100 -0.214 0.000 0.988 554 T CB 0.468 69.107 68.868 -0.382 0.000 0.988 554 T HN 0.201 nan 8.240 nan 0.000 0.530 555 G N 1.515 110.249 108.800 -0.110 0.000 2.155 555 G HA2 -0.096 3.865 3.960 0.001 0.000 0.257 555 G HA3 -0.096 3.865 3.960 0.001 0.000 0.257 555 G C 0.395 175.266 174.900 -0.048 0.000 0.983 555 G CA -0.029 45.041 45.100 -0.049 0.000 0.676 555 G HN 1.269 nan 8.290 nan 0.000 0.528 556 A N -0.070 122.673 122.820 -0.129 0.000 2.561 556 A HA 0.460 4.780 4.320 0.001 0.000 0.234 556 A C 0.903 178.524 177.584 0.062 0.000 1.055 556 A CA 0.963 52.937 52.037 -0.105 0.000 0.756 556 A CB 0.269 19.107 19.000 -0.270 0.000 0.986 556 A HN 0.577 nan 8.150 nan 0.000 0.505 557 K N 1.488 121.947 120.400 0.099 0.000 2.219 557 K HA 0.153 4.473 4.320 0.001 0.000 0.258 557 K C -0.621 176.143 176.600 0.274 0.000 1.008 557 K CA -0.514 55.866 56.287 0.155 0.000 0.928 557 K CB 0.362 32.930 32.500 0.113 0.000 0.983 557 K HN 0.651 nan 8.250 nan 0.000 0.484 558 D N 0.003 120.556 120.400 0.255 0.000 2.372 558 D HA 0.149 4.789 4.640 0.001 0.000 0.243 558 D C 1.189 177.632 176.300 0.238 0.000 1.121 558 D CA 1.083 55.256 54.000 0.289 0.000 0.898 558 D CB 1.133 42.019 40.800 0.143 0.000 1.202 558 D HN 0.766 nan 8.370 nan 0.000 0.428 559 G N 1.316 110.301 108.800 0.308 0.000 2.195 559 G HA2 -0.250 3.710 3.960 0.001 0.000 0.224 559 G HA3 -0.250 3.710 3.960 0.001 0.000 0.224 559 G C 0.563 175.691 174.900 0.380 0.000 0.990 559 G CA 0.145 45.369 45.100 0.206 0.000 0.639 559 G HN 0.578 nan 8.290 nan 0.000 0.514 560 T N 1.813 116.622 114.554 0.425 0.000 2.928 560 T HA 0.518 4.869 4.350 0.001 0.000 0.305 560 T C 0.010 175.008 174.700 0.497 0.000 1.035 560 T CA 1.176 63.510 62.100 0.389 0.000 1.145 560 T CB 0.408 69.440 68.868 0.274 0.000 0.963 560 T HN 1.161 nan 8.240 nan 0.000 0.545 561 F N 1.958 122.028 119.950 0.200 0.000 2.923 561 F HA 0.858 5.385 4.527 0.001 0.000 0.323 561 F C -1.729 174.194 175.800 0.204 0.000 1.189 561 F CA -1.742 56.385 58.000 0.213 0.000 0.930 561 F CB 1.308 40.398 39.000 0.150 0.000 1.414 561 F HN 0.558 nan 8.300 nan 0.000 0.496 562 L N 0.450 121.844 121.223 0.285 0.000 2.622 562 L HA 0.885 5.226 4.340 0.001 0.000 0.258 562 L C -2.242 174.887 176.870 0.432 0.000 0.996 562 L CA -1.007 53.978 54.840 0.242 0.000 0.858 562 L CB 1.962 44.188 42.059 0.280 0.000 1.449 562 L HN 0.685 nan 8.230 nan 0.000 0.411 563 V N 2.139 122.308 119.914 0.425 0.000 2.628 563 V HA 0.745 4.865 4.120 0.001 0.000 0.306 563 V C -0.296 175.891 176.094 0.155 0.000 1.045 563 V CA -0.461 62.083 62.300 0.407 0.000 0.905 563 V CB 1.984 34.210 31.823 0.672 0.000 0.997 563 V HN 1.008 nan 8.190 nan 0.000 0.436 564 R N 2.088 122.700 120.500 0.185 0.000 2.781 564 R HA 0.661 5.001 4.340 0.001 0.000 0.269 564 R C -1.035 175.379 176.300 0.190 0.000 1.025 564 R CA -1.012 55.121 56.100 0.056 0.000 0.914 564 R CB 1.980 32.315 30.300 0.058 0.000 1.236 564 R HN 0.543 nan 8.270 nan 0.000 0.465 565 E N 0.992 121.234 120.200 0.069 0.000 2.373 565 E HA 0.054 4.405 4.350 0.001 0.000 0.267 565 E C -0.456 176.120 176.600 -0.039 0.000 1.032 565 E CA -0.171 56.181 56.400 -0.080 0.000 0.889 565 E CB 1.258 30.880 29.700 -0.130 0.000 0.984 565 E HN 0.421 nan 8.360 nan 0.000 0.425 566 S N 1.397 117.063 115.700 -0.057 0.000 2.549 566 S HA -0.082 4.389 4.470 0.001 0.000 0.286 566 S C 0.866 175.456 174.600 -0.017 0.000 1.314 566 S CA 0.008 58.229 58.200 0.035 0.000 1.062 566 S CB 0.663 63.948 63.200 0.141 0.000 0.865 566 S HN 0.634 nan 8.310 nan 0.000 0.498 567 E N 2.399 122.581 120.200 -0.030 0.000 2.474 567 E HA 0.039 4.389 4.350 0.001 0.000 0.194 567 E C 0.720 177.243 176.600 -0.128 0.000 1.041 567 E CA 0.447 56.803 56.400 -0.073 0.000 0.874 567 E CB 0.210 29.863 29.700 -0.077 0.000 0.914 567 E HN 0.759 nan 8.360 nan 0.000 0.498 568 T N -0.566 113.884 114.554 -0.173 0.000 3.056 568 T HA 0.181 4.532 4.350 0.001 0.000 0.243 568 T C -0.190 174.145 174.700 -0.608 0.000 0.995 568 T CA 0.056 61.880 62.100 -0.461 0.000 1.091 568 T CB 0.192 68.630 68.868 -0.718 0.000 0.990 568 T HN -0.017 nan 8.240 nan 0.000 0.464 569 F N 2.160 122.096 119.950 -0.024 0.000 2.426 569 F HA 0.497 5.024 4.527 0.001 0.000 0.348 569 F C -2.705 173.073 175.800 -0.037 0.000 1.124 569 F CA -3.058 54.931 58.000 -0.019 0.000 1.008 569 F CB 0.789 39.786 39.000 -0.004 0.000 1.139 569 F HN -0.177 nan 8.300 nan 0.000 0.452 570 P HA 0.111 nan 4.420 nan 0.000 0.268 570 P C 0.067 177.398 177.300 0.052 0.000 1.205 570 P CA 0.414 63.543 63.100 0.048 0.000 0.771 570 P CB 0.442 32.166 31.700 0.040 0.000 0.858 571 N N -1.166 117.533 118.700 -0.001 0.000 2.951 571 N HA -0.153 4.588 4.740 0.001 0.000 0.218 571 N C -0.202 175.316 175.510 0.012 0.000 0.858 571 N CA 1.414 54.476 53.050 0.020 0.000 1.050 571 N CB -1.383 37.147 38.487 0.071 0.000 1.012 571 N HN 0.481 nan 8.380 nan 0.000 0.611 572 D N -0.503 119.892 120.400 -0.009 0.000 2.340 572 D HA 0.546 5.186 4.640 0.001 0.000 0.251 572 D C 0.320 176.546 176.300 -0.123 0.000 1.080 572 D CA 0.009 54.051 54.000 0.070 0.000 0.971 572 D CB 0.499 41.366 40.800 0.111 0.000 1.137 572 D HN 0.019 nan 8.370 nan 0.000 0.475 573 Y N -0.934 119.474 120.300 0.180 0.000 2.686 573 Y HA 0.558 5.109 4.550 0.001 0.000 0.330 573 Y C 0.365 176.361 175.900 0.161 0.000 1.082 573 Y CA -0.706 57.507 58.100 0.189 0.000 1.158 573 Y CB 1.627 40.230 38.460 0.238 0.000 1.333 573 Y HN 0.037 nan 8.280 nan 0.000 0.519 574 T N 2.778 117.529 114.554 0.329 0.000 2.916 574 T HA 0.359 4.709 4.350 0.001 0.000 0.298 574 T C -1.765 173.099 174.700 0.274 0.000 1.031 574 T CA -0.616 61.636 62.100 0.255 0.000 0.993 574 T CB 1.315 70.303 68.868 0.201 0.000 1.045 574 T HN 0.412 nan 8.240 nan 0.000 0.454 575 L N 3.066 124.440 121.223 0.252 0.000 2.272 575 L HA 0.660 5.001 4.340 0.001 0.000 0.289 575 L C -0.786 176.291 176.870 0.344 0.000 1.032 575 L CA -0.227 54.772 54.840 0.266 0.000 0.810 575 L CB 0.942 43.083 42.059 0.135 0.000 1.205 575 L HN 0.630 nan 8.230 nan 0.000 0.422 576 S N 6.766 122.693 115.700 0.377 0.000 2.596 576 S HA 0.652 5.123 4.470 0.001 0.000 0.318 576 S C -0.598 174.205 174.600 0.338 0.000 1.097 576 S CA -0.465 57.903 58.200 0.280 0.000 1.080 576 S CB 0.960 64.372 63.200 0.353 0.000 0.991 576 S HN 0.533 nan 8.310 nan 0.000 0.471 577 F N -0.128 119.898 119.950 0.127 0.000 2.611 577 F HA 0.781 5.309 4.527 0.001 0.000 0.324 577 F C -0.866 175.064 175.800 0.216 0.000 1.061 577 F CA -1.463 56.664 58.000 0.211 0.000 0.954 577 F CB 0.869 39.963 39.000 0.156 0.000 1.301 577 F HN 0.577 nan 8.300 nan 0.000 0.482 578 W N 2.879 124.318 121.300 0.232 0.000 2.469 578 W HA 0.651 5.312 4.660 0.001 0.000 0.320 578 W C -1.289 175.333 176.519 0.171 0.000 1.086 578 W CA -0.950 56.459 57.345 0.107 0.000 1.211 578 W CB 1.914 31.447 29.460 0.123 0.000 1.298 578 W HN 0.807 nan 8.180 nan 0.000 0.525 579 R N 4.150 124.362 120.500 -0.480 0.000 2.850 579 R HA 0.167 4.508 4.340 0.001 0.000 0.266 579 R C -0.483 175.381 176.300 -0.725 0.000 1.782 579 R CA 0.178 56.046 56.100 -0.387 0.000 1.310 579 R CB -0.014 30.209 30.300 -0.128 0.000 1.337 579 R HN 0.523 nan 8.270 nan 0.000 0.546 580 S N 1.899 117.113 115.700 -0.810 0.000 3.254 580 S HA -0.122 4.349 4.470 0.001 0.000 0.327 580 S C 1.080 175.271 174.600 -0.682 0.000 0.892 580 S CA 1.021 58.888 58.200 -0.555 0.000 1.357 580 S CB -1.799 61.284 63.200 -0.196 0.000 1.022 580 S HN 2.022 nan 8.310 nan 0.000 0.524 581 G N 0.722 108.790 108.800 -1.219 0.000 2.179 581 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 581 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 581 G C 0.069 174.600 174.900 -0.615 0.000 0.977 581 G CA 0.507 45.194 45.100 -0.688 0.000 0.641 581 G HN 1.023 nan 8.290 nan 0.000 0.533 582 R N -1.150 118.866 120.500 -0.806 0.000 2.803 582 R HA 0.785 5.126 4.340 0.001 0.000 0.276 582 R C -0.647 175.396 176.300 -0.428 0.000 0.978 582 R CA -0.578 55.250 56.100 -0.453 0.000 0.939 582 R CB 2.382 32.483 30.300 -0.332 0.000 1.179 582 R HN 0.225 nan 8.270 nan 0.000 0.472 583 V N 2.938 122.681 119.914 -0.285 0.000 2.525 583 V HA 0.393 4.513 4.120 0.001 0.000 0.299 583 V C -0.805 174.939 176.094 -0.582 0.000 1.034 583 V CA -0.829 61.269 62.300 -0.338 0.000 0.863 583 V CB 1.744 33.483 31.823 -0.141 0.000 0.999 583 V HN 0.540 nan 8.190 nan 0.000 0.423 584 Q N 3.310 122.570 119.800 -0.901 0.000 2.266 584 Q HA 0.563 4.904 4.340 0.001 0.000 0.261 584 Q C -1.072 174.432 176.000 -0.828 0.000 0.985 584 Q CA -0.551 54.755 55.803 -0.830 0.000 0.873 584 Q CB 2.149 30.341 28.738 -0.909 0.000 1.306 584 Q HN 0.699 nan 8.270 nan 0.000 0.447 585 H N 0.294 119.309 119.070 -0.092 0.000 2.658 585 H HA 0.394 4.951 4.556 0.001 0.000 0.337 585 H C -0.789 174.609 175.328 0.117 0.000 1.009 585 H CA -0.376 55.693 56.048 0.036 0.000 1.231 585 H CB 1.179 30.971 29.762 0.049 0.000 1.508 585 H HN 0.474 nan 8.280 nan 0.000 0.517 586 c N 3.477 122.235 118.600 0.264 0.000 2.319 586 c HA 0.319 4.890 4.570 0.001 0.000 0.323 586 c C 0.905 175.094 174.090 0.166 0.000 1.277 586 c CA -0.926 55.527 56.329 0.207 0.000 1.517 586 c CB 0.903 43.521 42.510 0.180 0.000 2.206 586 c HN 0.797 nan 8.230 nan 0.000 0.486 587 R N 2.860 123.436 120.500 0.127 0.000 2.442 587 R HA 0.440 4.781 4.340 0.001 0.000 0.291 587 R C -0.898 175.433 176.300 0.051 0.000 1.069 587 R CA 0.168 56.321 56.100 0.088 0.000 1.022 587 R CB 0.278 30.566 30.300 -0.020 0.000 0.976 587 R HN 0.756 nan 8.270 nan 0.000 0.443 588 I N 5.657 126.285 120.570 0.097 0.000 2.330 588 I HA 0.277 4.447 4.170 0.001 0.000 0.286 588 I C 0.350 176.492 176.117 0.042 0.000 1.025 588 I CA -0.532 60.820 61.300 0.087 0.000 1.197 588 I CB 1.224 39.336 38.000 0.186 0.000 1.358 588 I HN 0.560 nan 8.210 nan 0.000 0.467 589 R N 3.828 124.185 120.500 -0.238 0.000 2.539 589 R HA 0.406 4.746 4.340 0.001 0.000 0.275 589 R C -0.090 176.039 176.300 -0.286 0.000 1.077 589 R CA -0.205 55.673 56.100 -0.370 0.000 1.097 589 R CB 1.133 30.989 30.300 -0.740 0.000 1.018 589 R HN 0.681 nan 8.270 nan 0.000 0.483 590 S N 0.054 115.693 115.700 -0.101 0.000 2.789 590 S HA 0.324 4.794 4.470 0.001 0.000 0.286 590 S C -0.457 174.102 174.600 -0.068 0.000 1.153 590 S CA -0.861 57.280 58.200 -0.098 0.000 1.084 590 S CB 1.523 64.766 63.200 0.070 0.000 1.036 590 S HN 0.668 nan 8.310 nan 0.000 0.484 591 T N 0.857 115.386 114.554 -0.042 0.000 2.916 591 T HA 0.692 5.043 4.350 0.001 0.000 0.292 591 T C -0.235 174.460 174.700 -0.007 0.000 1.055 591 T CA -1.064 61.048 62.100 0.020 0.000 1.009 591 T CB 1.282 70.216 68.868 0.109 0.000 1.118 591 T HN 0.515 nan 8.240 nan 0.000 0.497 592 M N 2.339 121.941 119.600 0.003 0.000 2.180 592 M HA 0.409 4.890 4.480 0.001 0.000 0.358 592 M C 0.036 176.341 176.300 0.009 0.000 1.233 592 M CA -0.149 55.150 55.300 -0.002 0.000 1.114 592 M CB 0.720 33.323 32.600 0.005 0.000 1.594 592 M HN 0.961 nan 8.290 nan 0.000 0.467 593 E N 3.650 123.852 120.200 0.003 0.000 2.279 593 E HA 0.175 4.525 4.350 0.001 0.000 0.252 593 E C -0.353 176.246 176.600 -0.001 0.000 0.894 593 E CA -0.127 56.274 56.400 0.002 0.000 0.785 593 E CB 0.664 30.362 29.700 -0.004 0.000 1.237 593 E HN 0.859 nan 8.360 nan 0.000 0.418 594 N N 3.855 122.555 118.700 0.000 0.000 2.738 594 N HA -0.254 4.487 4.740 0.001 0.000 0.249 594 N C 0.567 176.080 175.510 0.004 0.000 1.047 594 N CA 0.749 53.799 53.050 0.001 0.000 0.707 594 N CB -0.990 37.495 38.487 -0.003 0.000 0.937 594 N HN 1.007 nan 8.380 nan 0.000 0.545 595 G N -1.591 107.213 108.800 0.006 0.000 2.162 595 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 595 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 595 G C -0.083 174.824 174.900 0.012 0.000 0.976 595 G CA 0.444 45.550 45.100 0.010 0.000 0.655 595 G HN 0.562 nan 8.290 nan 0.000 0.533 596 V N 1.763 121.682 119.914 0.008 0.000 2.588 596 V HA 0.594 4.715 4.120 0.001 0.000 0.304 596 V C 0.645 176.735 176.094 -0.007 0.000 1.042 596 V CA -1.076 61.231 62.300 0.011 0.000 0.877 596 V CB 1.843 33.677 31.823 0.018 0.000 0.996 596 V HN 0.288 nan 8.190 nan 0.000 0.425 597 M N 4.934 124.523 119.600 -0.019 0.000 2.219 597 M HA 0.324 4.805 4.480 0.001 0.000 0.353 597 M C -0.326 175.890 176.300 -0.139 0.000 1.304 597 M CA 0.212 55.445 55.300 -0.110 0.000 1.115 597 M CB 0.634 33.147 32.600 -0.144 0.000 1.664 597 M HN 0.495 nan 8.290 nan 0.000 0.459 598 K N 4.190 124.478 120.400 -0.186 0.000 2.324 598 K HA 0.499 4.819 4.320 0.001 0.000 0.253 598 K C -1.419 175.099 176.600 -0.137 0.000 0.932 598 K CA -0.482 55.777 56.287 -0.047 0.000 0.799 598 K CB 1.940 34.495 32.500 0.092 0.000 1.154 598 K HN 0.443 nan 8.250 nan 0.000 0.425 599 Y N 1.632 122.094 120.300 0.270 0.000 2.446 599 Y HA 0.496 5.047 4.550 0.001 0.000 0.345 599 Y C -0.272 175.865 175.900 0.394 0.000 0.984 599 Y CA -0.743 57.483 58.100 0.210 0.000 1.058 599 Y CB 1.710 40.273 38.460 0.173 0.000 1.220 599 Y HN 0.572 nan 8.280 nan 0.000 0.455 600 Y N -0.824 119.700 120.300 0.374 0.000 2.662 600 Y HA 0.503 5.053 4.550 0.001 0.000 0.334 600 Y C -1.193 174.844 175.900 0.228 0.000 1.185 600 Y CA -1.495 56.807 58.100 0.337 0.000 1.074 600 Y CB 0.482 39.068 38.460 0.209 0.000 1.330 600 Y HN 0.415 nan 8.280 nan 0.000 0.458 601 L N 1.081 122.548 121.223 0.406 0.000 2.200 601 L HA 0.192 4.533 4.340 0.001 0.000 0.200 601 L C 0.664 177.736 176.870 0.336 0.000 1.072 601 L CA 1.215 56.182 54.840 0.213 0.000 0.787 601 L CB 0.095 42.182 42.059 0.045 0.000 0.957 601 L HN 0.888 nan 8.230 nan 0.000 0.459 602 T N -3.584 111.206 114.554 0.392 0.000 2.863 602 T HA 0.237 4.587 4.350 0.001 0.000 0.285 602 T C -0.062 174.714 174.700 0.127 0.000 1.009 602 T CA -0.730 61.534 62.100 0.274 0.000 0.989 602 T CB 1.753 70.719 68.868 0.163 0.000 1.004 602 T HN 0.196 nan 8.240 nan 0.000 0.455 603 D N 1.402 121.707 120.400 -0.158 0.000 2.368 603 D HA -0.036 4.604 4.640 0.001 0.000 0.250 603 D C 0.795 176.909 176.300 -0.309 0.000 1.142 603 D CA 0.051 53.691 54.000 -0.600 0.000 0.925 603 D CB -0.426 40.032 40.800 -0.571 0.000 0.896 603 D HN 0.516 nan 8.370 nan 0.000 0.525 604 N N 0.121 118.736 118.700 -0.141 0.000 2.290 604 N HA 0.103 4.844 4.740 0.001 0.000 0.179 604 N C 0.347 175.770 175.510 -0.145 0.000 1.016 604 N CA 0.704 53.694 53.050 -0.100 0.000 0.871 604 N CB -0.050 38.424 38.487 -0.022 0.000 0.987 604 N HN 0.463 nan 8.380 nan 0.000 0.431 605 L N -2.182 118.951 121.223 -0.150 0.000 2.470 605 L HA 0.719 5.060 4.340 0.001 0.000 0.268 605 L C -0.769 175.874 176.870 -0.378 0.000 0.964 605 L CA -1.080 53.575 54.840 -0.309 0.000 0.839 605 L CB 2.069 43.911 42.059 -0.362 0.000 1.276 605 L HN -0.114 nan 8.230 nan 0.000 0.403 606 T N -1.163 113.085 114.554 -0.510 0.000 2.950 606 T HA 0.826 5.177 4.350 0.001 0.000 0.288 606 T C -0.652 173.627 174.700 -0.703 0.000 1.035 606 T CA -0.565 61.346 62.100 -0.314 0.000 1.028 606 T CB 1.760 70.575 68.868 -0.087 0.000 1.109 606 T HN 0.411 nan 8.240 nan 0.000 0.514 607 F N 0.242 120.283 119.950 0.151 0.000 2.599 607 F HA 0.481 5.008 4.527 0.001 0.000 0.311 607 F C 0.990 176.922 175.800 0.220 0.000 1.076 607 F CA -1.355 56.727 58.000 0.137 0.000 0.937 607 F CB 1.768 40.839 39.000 0.117 0.000 1.282 607 F HN 0.416 nan 8.300 nan 0.000 0.460 608 N N 0.300 119.214 118.700 0.357 0.000 2.467 608 N HA 0.012 4.753 4.740 0.001 0.000 0.184 608 N C -0.325 175.458 175.510 0.455 0.000 1.106 608 N CA 0.367 53.606 53.050 0.316 0.000 0.892 608 N CB 0.197 38.818 38.487 0.223 0.000 0.969 608 N HN 0.593 nan 8.380 nan 0.000 0.454 609 S N -1.715 114.268 115.700 0.471 0.000 2.570 609 S HA 0.444 4.915 4.470 0.001 0.000 0.270 609 S C 0.744 175.337 174.600 -0.012 0.000 1.149 609 S CA -0.812 57.565 58.200 0.295 0.000 0.837 609 S CB 0.673 64.031 63.200 0.265 0.000 1.124 609 S HN -0.071 nan 8.310 nan 0.000 0.465 610 I N 0.571 120.901 120.570 -0.401 0.000 2.315 610 I HA -0.102 4.069 4.170 0.001 0.000 0.248 610 I C 2.251 178.280 176.117 -0.147 0.000 1.117 610 I CA 1.365 62.435 61.300 -0.383 0.000 1.404 610 I CB -0.440 37.308 38.000 -0.421 0.000 1.071 610 I HN 0.828 nan 8.210 nan 0.000 0.419 611 Y N 2.028 122.245 120.300 -0.139 0.000 2.069 611 Y HA -0.393 4.157 4.550 0.001 0.000 0.278 611 Y C 2.575 178.289 175.900 -0.310 0.000 1.175 611 Y CA 1.924 59.916 58.100 -0.180 0.000 1.134 611 Y CB -0.360 37.639 38.460 -0.769 0.000 0.965 611 Y HN 0.136 nan 8.280 nan 0.000 0.498 612 A N -0.053 122.651 122.820 -0.193 0.000 1.969 612 A HA -0.150 4.170 4.320 0.001 0.000 0.218 612 A C 2.328 179.556 177.584 -0.593 0.000 1.169 612 A CA 1.495 53.407 52.037 -0.208 0.000 0.635 612 A CB -1.133 17.937 19.000 0.117 0.000 0.810 612 A HN 0.671 nan 8.150 nan 0.000 0.445 613 L N -0.499 120.244 121.223 -0.800 0.000 2.056 613 L HA -0.132 4.209 4.340 0.001 0.000 0.207 613 L C 2.170 178.624 176.870 -0.694 0.000 1.078 613 L CA 1.268 55.346 54.840 -1.271 0.000 0.749 613 L CB -0.205 41.466 42.059 -0.647 0.000 0.901 613 L HN 0.273 nan 8.230 nan 0.000 0.433 614 I N -0.032 120.159 120.570 -0.632 0.000 2.142 614 I HA -0.241 3.930 4.170 0.001 0.000 0.240 614 I C 2.646 178.402 176.117 -0.602 0.000 1.078 614 I CA 1.166 62.037 61.300 -0.715 0.000 1.343 614 I CB -1.448 35.930 38.000 -1.037 0.000 1.046 614 I HN 0.420 nan 8.210 nan 0.000 0.405 615 Q N -0.289 119.161 119.800 -0.583 0.000 2.135 615 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 615 Q C 2.195 177.980 176.000 -0.360 0.000 0.981 615 Q CA 1.761 57.298 55.803 -0.443 0.000 0.856 615 Q CB -1.185 27.296 28.738 -0.428 0.000 0.902 615 Q HN 0.638 nan 8.270 nan 0.000 0.425 616 H N -0.328 118.447 119.070 -0.491 0.000 2.321 616 H HA -0.138 4.418 4.556 0.001 0.000 0.300 616 H C 0.997 175.983 175.328 -0.570 0.000 1.087 616 H CA 1.617 57.366 56.048 -0.497 0.000 1.319 616 H CB -0.297 29.096 29.762 -0.615 0.000 1.379 616 H HN 0.278 nan 8.280 nan 0.000 0.501 617 Y N -0.323 119.713 120.300 -0.440 0.000 2.553 617 Y HA 0.107 4.658 4.550 0.001 0.000 0.303 617 Y C 2.032 177.635 175.900 -0.496 0.000 1.194 617 Y CA 0.072 57.885 58.100 -0.477 0.000 1.305 617 Y CB 0.197 38.397 38.460 -0.434 0.000 1.045 617 Y HN 0.134 nan 8.280 nan 0.000 0.514 618 R N -0.534 119.742 120.500 -0.374 0.000 2.290 618 R HA 0.026 4.367 4.340 0.001 0.000 0.197 618 R C 1.039 177.170 176.300 -0.282 0.000 0.913 618 R CA 0.441 56.354 56.100 -0.312 0.000 1.040 618 R CB 0.405 30.544 30.300 -0.269 0.000 0.992 618 R HN 0.184 nan 8.270 nan 0.000 0.500 619 E N -0.863 119.131 120.200 -0.344 0.000 2.514 619 E HA 0.250 4.600 4.350 0.001 0.000 0.215 619 E C -0.538 175.862 176.600 -0.333 0.000 0.946 619 E CA 0.135 56.357 56.400 -0.297 0.000 1.038 619 E CB 1.674 31.223 29.700 -0.253 0.000 1.069 619 E HN 0.134 nan 8.360 nan 0.000 0.503 620 A N 0.639 123.194 122.820 -0.443 0.000 2.449 620 A HA 0.550 4.871 4.320 0.001 0.000 0.302 620 A C -1.123 176.355 177.584 -0.176 0.000 1.048 620 A CA -0.724 51.120 52.037 -0.323 0.000 0.708 620 A CB 0.399 19.097 19.000 -0.503 0.000 1.274 620 A HN 0.053 nan 8.150 nan 0.000 0.410 621 H N 0.727 119.748 119.070 -0.082 0.000 2.972 621 H HA 0.228 4.785 4.556 0.001 0.000 0.343 621 H C 0.280 175.633 175.328 0.041 0.000 1.054 621 H CA 0.781 56.796 56.048 -0.055 0.000 1.412 621 H CB 0.145 29.869 29.762 -0.063 0.000 1.385 621 H HN 0.559 nan 8.280 nan 0.000 0.600 622 L N 2.342 123.567 121.223 0.003 0.000 2.467 622 L HA 0.198 4.538 4.340 0.001 0.000 0.270 622 L C 0.650 177.471 176.870 -0.082 0.000 1.205 622 L CA 0.249 54.979 54.840 -0.184 0.000 0.828 622 L CB 0.354 42.148 42.059 -0.440 0.000 1.101 622 L HN 0.549 nan 8.230 nan 0.000 0.479 623 R N 1.438 121.875 120.500 -0.105 0.000 2.850 623 R HA 0.316 4.657 4.340 0.001 0.000 0.266 623 R C -1.369 174.929 176.300 -0.003 0.000 1.782 623 R CA -0.234 55.865 56.100 -0.002 0.000 1.310 623 R CB 0.475 30.842 30.300 0.111 0.000 1.337 623 R HN 0.606 nan 8.270 nan 0.000 0.546 624 c N 1.421 120.032 118.600 0.018 0.000 2.534 624 c HA 0.430 5.000 4.570 0.001 0.000 0.385 624 c C 2.105 176.307 174.090 0.186 0.000 1.264 624 c CA -0.096 56.296 56.329 0.105 0.000 2.342 624 c CB 1.065 43.689 42.510 0.190 0.000 2.564 624 c HN 0.910 nan 8.230 nan 0.000 0.603 625 A N 1.313 124.224 122.820 0.152 0.000 2.067 625 A HA -0.079 4.241 4.320 0.001 0.000 0.219 625 A C 1.946 179.603 177.584 0.121 0.000 1.158 625 A CA 1.205 53.321 52.037 0.132 0.000 0.661 625 A CB -0.266 18.792 19.000 0.098 0.000 0.801 625 A HN 0.919 nan 8.150 nan 0.000 0.452 626 E N -0.743 119.545 120.200 0.147 0.000 2.472 626 E HA -0.104 4.246 4.350 0.001 0.000 0.200 626 E C 0.373 176.882 176.600 -0.153 0.000 1.046 626 E CA 0.658 57.066 56.400 0.014 0.000 0.871 626 E CB -0.434 29.265 29.700 -0.002 0.000 0.806 626 E HN 0.724 nan 8.360 nan 0.000 0.533 627 F N 0.701 120.674 119.950 0.039 0.000 2.706 627 F HA 0.207 4.734 4.527 0.001 0.000 0.313 627 F C 1.000 176.818 175.800 0.030 0.000 1.096 627 F CA -0.409 57.611 58.000 0.033 0.000 1.219 627 F CB 0.574 39.594 39.000 0.033 0.000 1.051 627 F HN -0.157 nan 8.300 nan 0.000 0.568 628 E N 3.240 123.540 120.200 0.167 0.000 2.222 628 E HA 0.233 4.583 4.350 0.001 0.000 0.312 628 E C -0.463 176.177 176.600 0.066 0.000 1.263 628 E CA 0.020 56.487 56.400 0.111 0.000 1.356 628 E CB -0.331 29.427 29.700 0.097 0.000 1.180 628 E HN 0.411 nan 8.360 nan 0.000 0.494 629 L N -1.934 119.324 121.223 0.058 0.000 2.999 629 L HA 0.570 4.911 4.340 0.001 0.000 0.274 629 L C -1.310 175.578 176.870 0.030 0.000 1.044 629 L CA -1.320 53.538 54.840 0.031 0.000 0.943 629 L CB 1.564 43.627 42.059 0.007 0.000 1.522 629 L HN -0.121 nan 8.230 nan 0.000 0.400 630 R N 0.777 121.289 120.500 0.019 0.000 2.598 630 R HA 0.716 5.057 4.340 0.001 0.000 0.279 630 R C -0.869 175.436 176.300 0.009 0.000 0.984 630 R CA -0.859 55.252 56.100 0.018 0.000 0.999 630 R CB 1.776 32.086 30.300 0.016 0.000 1.114 630 R HN 0.499 nan 8.270 nan 0.000 0.493 631 L N 1.100 122.329 121.223 0.010 0.000 2.452 631 L HA 0.114 4.455 4.340 0.001 0.000 0.267 631 L C 1.461 178.332 176.870 0.002 0.000 1.188 631 L CA 0.212 55.053 54.840 0.002 0.000 0.821 631 L CB 0.841 42.904 42.059 0.006 0.000 1.102 631 L HN 0.924 nan 8.230 nan 0.000 0.470 632 T N -2.809 111.744 114.554 -0.001 0.000 3.479 632 T HA 0.199 4.549 4.350 0.001 0.000 0.197 632 T C -0.048 174.653 174.700 0.001 0.000 0.912 632 T CA -0.433 61.668 62.100 0.001 0.000 1.281 632 T CB 0.331 69.199 68.868 -0.000 0.000 1.588 632 T HN 0.409 nan 8.240 nan 0.000 0.389 633 D N 3.402 123.802 120.400 -0.001 0.000 2.278 633 D HA 0.502 5.143 4.640 0.001 0.000 0.245 633 D C -2.273 174.026 176.300 -0.002 0.000 1.052 633 D CA -1.155 52.844 54.000 -0.001 0.000 0.834 633 D CB 1.556 42.356 40.800 -0.000 0.000 1.194 633 D HN 0.412 nan 8.370 nan 0.000 0.481 634 P HA 0.140 nan 4.420 nan 0.000 0.280 634 P C -0.154 177.146 177.300 -0.001 0.000 1.244 634 P CA -0.436 62.664 63.100 -0.001 0.000 0.784 634 P CB 0.998 32.699 31.700 0.001 0.000 0.913 635 V N 5.422 125.334 119.914 -0.002 0.000 2.599 635 V HA 0.021 4.142 4.120 0.001 0.000 0.300 635 V C -1.146 174.947 176.094 -0.001 0.000 1.034 635 V CA -0.609 61.690 62.300 -0.002 0.000 1.115 635 V CB -0.831 30.991 31.823 -0.003 0.000 0.934 635 V HN 0.679 nan 8.190 nan 0.000 0.485 636 P HA 0.000 nan 4.420 nan 0.000 0.216 636 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 636 P CB 0.000 31.700 31.700 -0.001 0.000 0.726