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 3ig2_1_A DATA FIRST_RESID 504 DATA SEQUENCE DKSNKLQNLV AEQLVGCGFN EILNNSLTRA AYYDGLESYP SKNLVXLLNP DATA SEQUENCE LSADLNCXRQ TLLFGGLESI AHNXXXXXXD LKFFEFGNCY HFDXXXXXXX DATA SEQUENCE XXXAPYSEDY HLGLWVTGKX VSNSWXXXXE NTSVYELKAY VENIFKRLGL DATA SEQUENCE DLHSLVVGNL SDDIYSTALT VNTKGGKRLA TFGVVTKKXL KAFDVDNEVY DATA SEQUENCE YADLNWKEL 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 504 D HA 0.000 nan 4.640 nan 0.000 0.175 504 D C 0.000 176.307 176.300 0.012 0.000 2.045 504 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 504 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 505 K N 0.668 121.076 120.400 0.014 0.000 2.147 505 K HA 0.179 4.499 4.320 0.000 0.000 0.205 505 K C 2.534 179.174 176.600 0.068 0.000 1.049 505 K CA 2.441 58.741 56.287 0.022 0.000 0.936 505 K CB -1.078 31.420 32.500 -0.004 0.000 0.722 505 K HN 0.694 nan 8.250 nan 0.000 0.446 506 S N 1.243 117.002 115.700 0.098 0.000 2.359 506 S HA -0.245 4.225 4.470 0.000 0.000 0.223 506 S C 2.034 176.755 174.600 0.202 0.000 1.039 506 S CA 1.617 59.968 58.200 0.253 0.000 1.042 506 S CB -0.441 62.902 63.200 0.239 0.000 0.915 506 S HN 0.722 nan 8.310 nan 0.000 0.439 507 N N 1.302 120.037 118.700 0.059 0.000 2.069 507 N HA -0.136 4.604 4.740 0.000 0.000 0.191 507 N C 2.139 177.650 175.510 0.001 0.000 1.031 507 N CA 1.890 54.932 53.050 -0.014 0.000 0.852 507 N CB -0.774 37.694 38.487 -0.032 0.000 1.018 507 N HN 0.650 nan 8.380 nan 0.000 0.423 508 K N 1.961 122.380 120.400 0.033 0.000 2.009 508 K HA -0.047 4.274 4.320 0.000 0.000 0.210 508 K C 2.357 179.000 176.600 0.071 0.000 1.049 508 K CA 1.166 57.475 56.287 0.037 0.000 0.929 508 K CB -1.273 31.246 32.500 0.032 0.000 0.714 508 K HN 0.150 nan 8.250 nan 0.000 0.440 509 L N 0.685 121.991 121.223 0.137 0.000 2.042 509 L HA -0.270 4.070 4.340 0.000 0.000 0.210 509 L C 3.159 180.218 176.870 0.316 0.000 1.076 509 L CA 1.648 56.630 54.840 0.237 0.000 0.749 509 L CB -0.519 41.695 42.059 0.259 0.000 0.893 509 L HN 0.516 nan 8.230 nan 0.000 0.432 510 Q N -0.095 119.814 119.800 0.182 0.000 2.061 510 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 510 Q C 2.045 177.943 176.000 -0.171 0.000 0.984 510 Q CA 1.909 57.507 55.803 -0.342 0.000 0.846 510 Q CB -0.280 27.951 28.738 -0.846 0.000 0.902 510 Q HN 0.469 nan 8.270 nan 0.000 0.421 511 N N 0.103 118.750 118.700 -0.087 0.000 2.043 511 N HA -0.154 4.586 4.740 0.000 0.000 0.193 511 N C 1.535 177.064 175.510 0.032 0.000 1.037 511 N CA 0.973 54.015 53.050 -0.014 0.000 0.851 511 N CB -0.183 38.302 38.487 -0.004 0.000 1.027 511 N HN 0.073 nan 8.380 nan 0.000 0.422 512 L N 0.180 121.435 121.223 0.053 0.000 2.042 512 L HA -0.086 4.254 4.340 0.000 0.000 0.210 512 L C 2.134 179.033 176.870 0.049 0.000 1.076 512 L CA 1.067 55.940 54.840 0.055 0.000 0.749 512 L CB -1.206 40.891 42.059 0.063 0.000 0.893 512 L HN 0.073 nan 8.230 nan 0.000 0.432 513 V N -0.171 119.800 119.914 0.096 0.000 2.307 513 V HA -0.230 3.890 4.120 0.000 0.000 0.245 513 V C 2.770 178.786 176.094 -0.130 0.000 1.045 513 V CA 1.386 63.718 62.300 0.053 0.000 1.024 513 V CB -0.981 30.997 31.823 0.259 0.000 0.651 513 V HN 0.462 nan 8.190 nan 0.000 0.449 514 A N 0.126 122.915 122.820 -0.052 0.000 1.892 514 A HA -0.292 4.028 4.320 0.000 0.000 0.218 514 A C 2.337 179.876 177.584 -0.075 0.000 1.188 514 A CA 2.763 54.716 52.037 -0.141 0.000 0.631 514 A CB -0.926 18.222 19.000 0.247 0.000 0.822 514 A HN 0.629 nan 8.150 nan 0.000 0.447 515 E N -0.545 119.658 120.200 0.004 0.000 2.031 515 E HA -0.297 4.053 4.350 0.000 0.000 0.193 515 E C 2.108 178.709 176.600 0.001 0.000 0.994 515 E CA 1.755 58.174 56.400 0.031 0.000 0.800 515 E CB -0.924 28.798 29.700 0.036 0.000 0.752 515 E HN 0.847 nan 8.360 nan 0.000 0.447 516 Q N -0.455 119.324 119.800 -0.036 0.000 2.135 516 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 516 Q C 2.406 178.362 176.000 -0.072 0.000 0.981 516 Q CA 1.630 57.409 55.803 -0.040 0.000 0.856 516 Q CB -0.237 28.471 28.738 -0.051 0.000 0.902 516 Q HN 0.618 nan 8.270 nan 0.000 0.425 517 L N -0.337 120.754 121.223 -0.219 0.000 2.109 517 L HA -0.128 4.212 4.340 0.000 0.000 0.207 517 L C 2.419 179.345 176.870 0.094 0.000 1.086 517 L CA 0.462 55.119 54.840 -0.306 0.000 0.760 517 L CB -0.240 41.242 42.059 -0.962 0.000 0.910 517 L HN 0.119 nan 8.230 nan 0.000 0.437 518 V N 0.322 120.312 119.914 0.126 0.000 2.343 518 V HA -0.233 3.887 4.120 0.000 0.000 0.247 518 V C 2.609 178.801 176.094 0.162 0.000 1.051 518 V CA 2.043 64.482 62.300 0.231 0.000 1.036 518 V CB -1.207 30.746 31.823 0.215 0.000 0.654 518 V HN 0.585 nan 8.190 nan 0.000 0.451 519 G N -1.448 107.418 108.800 0.111 0.000 2.462 519 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 519 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 519 G C 1.321 176.290 174.900 0.114 0.000 1.121 519 G CA 1.283 46.440 45.100 0.094 0.000 0.758 519 G HN 0.595 nan 8.290 nan 0.000 0.559 520 C N 0.491 119.888 119.300 0.162 0.000 2.625 520 C HA 0.550 5.010 4.460 0.000 0.000 0.285 520 C C 1.961 177.039 174.990 0.147 0.000 1.279 520 C CA -0.253 58.887 59.018 0.204 0.000 1.698 520 C CB -0.988 26.932 27.740 0.300 0.000 1.821 520 C HN 0.796 nan 8.230 nan 0.000 0.600 521 G N 0.489 109.367 108.800 0.131 0.000 2.137 521 G HA2 -0.246 3.714 3.960 0.000 0.000 0.237 521 G HA3 -0.246 3.714 3.960 0.000 0.000 0.237 521 G C -0.146 174.750 174.900 -0.007 0.000 1.002 521 G CA -0.444 44.681 45.100 0.041 0.000 0.702 521 G HN 0.473 nan 8.290 nan 0.000 0.515 522 F N 0.827 120.814 119.950 0.061 0.000 2.375 522 F HA 0.495 5.021 4.527 -0.000 0.000 0.333 522 F C 0.890 176.846 175.800 0.261 0.000 1.104 522 F CA -0.561 57.540 58.000 0.168 0.000 1.149 522 F CB 0.898 40.072 39.000 0.289 0.000 1.190 522 F HN -0.044 nan 8.300 nan 0.000 0.533 523 N N 1.718 120.667 118.700 0.416 0.000 2.361 523 N HA 0.136 4.876 4.740 0.000 0.000 0.302 523 N C -1.007 174.472 175.510 -0.052 0.000 1.074 523 N CA -0.631 52.566 53.050 0.244 0.000 0.850 523 N CB 1.892 40.522 38.487 0.238 0.000 1.228 523 N HN 0.639 nan 8.380 nan 0.000 0.491 524 E N 2.186 122.146 120.200 -0.400 0.000 2.313 524 E HA 0.309 4.659 4.350 0.000 0.000 0.276 524 E C -0.341 175.971 176.600 -0.480 0.000 1.031 524 E CA -0.492 55.351 56.400 -0.928 0.000 0.857 524 E CB 0.688 29.948 29.700 -0.734 0.000 1.040 524 E HN 0.526 nan 8.360 nan 0.000 0.408 525 I N 1.100 121.384 120.570 -0.476 0.000 2.846 525 I HA 0.542 4.712 4.170 0.000 0.000 0.307 525 I C -1.338 174.621 176.117 -0.263 0.000 1.053 525 I CA -1.262 59.796 61.300 -0.403 0.000 1.050 525 I CB 1.568 39.207 38.000 -0.601 0.000 1.239 525 I HN 0.416 nan 8.210 nan 0.000 0.439 526 L N 3.723 124.812 121.223 -0.223 0.000 2.406 526 L HA 0.504 4.844 4.340 0.000 0.000 0.272 526 L C -0.889 175.898 176.870 -0.138 0.000 0.980 526 L CA -0.156 54.607 54.840 -0.128 0.000 0.831 526 L CB 1.819 43.825 42.059 -0.088 0.000 1.253 526 L HN 0.704 nan 8.230 nan 0.000 0.406 527 N N 1.467 120.111 118.700 -0.094 0.000 2.335 527 N HA 0.324 5.064 4.740 0.000 0.000 0.304 527 N C -0.838 174.667 175.510 -0.008 0.000 1.135 527 N CA -0.861 52.142 53.050 -0.078 0.000 0.817 527 N CB 1.645 40.071 38.487 -0.102 0.000 1.294 527 N HN 0.510 nan 8.380 nan 0.000 0.497 528 N N -0.401 118.301 118.700 0.003 0.000 2.458 528 N HA -0.004 4.736 4.740 0.000 0.000 0.258 528 N C 0.335 175.886 175.510 0.068 0.000 1.219 528 N CA -0.079 52.988 53.050 0.028 0.000 0.902 528 N CB 0.508 39.005 38.487 0.018 0.000 1.076 528 N HN 0.421 nan 8.380 nan 0.000 0.455 529 S N 2.258 118.004 115.700 0.078 0.000 2.453 529 S HA 0.030 4.500 4.470 0.000 0.000 0.231 529 S C 0.577 175.213 174.600 0.060 0.000 1.005 529 S CA 0.282 58.554 58.200 0.120 0.000 0.949 529 S CB -0.016 63.287 63.200 0.173 0.000 0.774 529 S HN 0.459 nan 8.310 nan 0.000 0.510 530 L N 1.480 122.710 121.223 0.013 0.000 2.416 530 L HA 0.356 4.696 4.340 0.000 0.000 0.272 530 L C 0.587 177.483 176.870 0.043 0.000 1.161 530 L CA 0.062 54.898 54.840 -0.007 0.000 0.845 530 L CB 0.903 42.941 42.059 -0.035 0.000 1.119 530 L HN 0.034 nan 8.230 nan 0.000 0.464 531 T N 2.210 116.791 114.554 0.045 0.000 2.626 531 T HA 0.510 4.860 4.350 0.000 0.000 0.299 531 T C -1.156 173.527 174.700 -0.030 0.000 1.181 531 T CA -0.798 61.355 62.100 0.087 0.000 1.053 531 T CB 1.191 70.225 68.868 0.277 0.000 1.566 531 T HN 0.558 nan 8.240 nan 0.000 0.486 532 R N 0.769 121.165 120.500 -0.174 0.000 2.387 532 R HA 0.675 5.015 4.340 0.000 0.000 0.314 532 R C 0.948 177.149 176.300 -0.165 0.000 0.958 532 R CA -0.247 55.641 56.100 -0.353 0.000 0.846 532 R CB 1.465 31.285 30.300 -0.802 0.000 1.147 532 R HN 0.662 nan 8.270 nan 0.000 0.447 533 A N 2.835 125.618 122.820 -0.062 0.000 1.972 533 A HA -0.178 4.142 4.320 0.000 0.000 0.219 533 A C 2.125 179.779 177.584 0.117 0.000 1.169 533 A CA 1.916 53.990 52.037 0.063 0.000 0.635 533 A CB -0.449 18.543 19.000 -0.013 0.000 0.810 533 A HN 0.843 nan 8.150 nan 0.000 0.446 534 A N -1.027 121.763 122.820 -0.050 0.000 1.986 534 A HA -0.167 4.153 4.320 0.000 0.000 0.220 534 A C 1.968 179.558 177.584 0.009 0.000 1.171 534 A CA 1.687 53.694 52.037 -0.049 0.000 0.640 534 A CB -0.843 18.079 19.000 -0.129 0.000 0.811 534 A HN 0.577 nan 8.150 nan 0.000 0.451 535 Y N -1.525 118.693 120.300 -0.137 0.000 2.315 535 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 535 Y C 1.773 177.374 175.900 -0.498 0.000 1.154 535 Y CA 0.780 58.570 58.100 -0.516 0.000 1.229 535 Y CB -1.062 36.873 38.460 -0.876 0.000 0.980 535 Y HN 0.545 nan 8.280 nan 0.000 0.540 536 Y N -0.552 119.807 120.300 0.097 0.000 2.466 536 Y HA 0.096 4.646 4.550 0.000 0.000 0.272 536 Y C 0.440 176.417 175.900 0.128 0.000 1.169 536 Y CA -0.784 57.431 58.100 0.191 0.000 1.285 536 Y CB -0.080 38.528 38.460 0.247 0.000 1.078 536 Y HN -0.170 nan 8.280 nan 0.000 0.523 537 D N 0.940 121.445 120.400 0.176 0.000 2.570 537 D HA 0.076 4.716 4.640 0.000 0.000 0.243 537 D C 1.309 177.671 176.300 0.104 0.000 1.171 537 D CA 1.622 55.690 54.000 0.113 0.000 0.879 537 D CB 0.481 41.312 40.800 0.051 0.000 1.143 537 D HN 0.563 nan 8.370 nan 0.000 0.511 538 G N 2.511 111.378 108.800 0.112 0.000 2.166 538 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 538 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 538 G C 0.512 175.481 174.900 0.116 0.000 0.986 538 G CA -0.059 45.098 45.100 0.095 0.000 0.683 538 G HN 0.498 nan 8.290 nan 0.000 0.527 539 L N -0.699 120.625 121.223 0.167 0.000 2.452 539 L HA 0.417 4.757 4.340 0.000 0.000 0.267 539 L C 1.521 178.492 176.870 0.168 0.000 1.188 539 L CA 0.072 55.027 54.840 0.193 0.000 0.821 539 L CB 1.083 43.326 42.059 0.306 0.000 1.102 539 L HN 0.235 nan 8.230 nan 0.000 0.470 540 E N -0.163 120.114 120.200 0.127 0.000 2.290 540 E HA -0.084 4.266 4.350 0.000 0.000 0.199 540 E C 1.924 178.552 176.600 0.047 0.000 0.912 540 E CA 0.860 57.312 56.400 0.086 0.000 0.924 540 E CB 0.359 30.095 29.700 0.060 0.000 0.901 540 E HN 0.724 nan 8.360 nan 0.000 0.487 541 S N -0.625 115.080 115.700 0.008 0.000 2.383 541 S HA -0.117 4.354 4.470 0.000 0.000 0.227 541 S C 0.310 174.634 174.600 -0.460 0.000 1.026 541 S CA 0.705 58.779 58.200 -0.211 0.000 0.981 541 S CB -0.256 62.819 63.200 -0.207 0.000 0.818 541 S HN 0.209 nan 8.310 nan 0.000 0.472 542 Y N 2.562 123.002 120.300 0.233 0.000 2.787 542 Y HA 0.534 5.084 4.550 -0.000 0.000 0.352 542 Y C -2.945 173.176 175.900 0.369 0.000 1.027 542 Y CA -3.141 55.159 58.100 0.333 0.000 1.219 542 Y CB 0.716 39.452 38.460 0.461 0.000 1.110 542 Y HN 0.144 nan 8.280 nan 0.000 0.614 543 P HA 0.063 nan 4.420 nan 0.000 0.268 543 P C 0.911 178.351 177.300 0.234 0.000 1.204 543 P CA 0.455 63.703 63.100 0.246 0.000 0.768 543 P CB 1.350 33.151 31.700 0.168 0.000 0.842 544 S N 2.845 118.674 115.700 0.216 0.000 2.380 544 S HA -0.248 4.222 4.470 0.000 0.000 0.229 544 S C 1.495 176.150 174.600 0.092 0.000 1.043 544 S CA 1.986 60.271 58.200 0.142 0.000 1.038 544 S CB -0.630 62.648 63.200 0.130 0.000 0.872 544 S HN 0.643 nan 8.310 nan 0.000 0.456 545 K N 1.166 121.635 120.400 0.116 0.000 2.442 545 K HA 0.029 4.349 4.320 0.000 0.000 0.198 545 K C 0.891 177.608 176.600 0.196 0.000 1.042 545 K CA 1.574 57.942 56.287 0.135 0.000 0.958 545 K CB -0.351 32.227 32.500 0.130 0.000 0.766 545 K HN 0.341 nan 8.250 nan 0.000 0.474 546 N N 0.326 119.107 118.700 0.135 0.000 2.236 546 N HA 0.173 4.913 4.740 0.000 0.000 0.196 546 N C -0.653 174.893 175.510 0.060 0.000 1.114 546 N CA -0.386 52.701 53.050 0.061 0.000 0.859 546 N CB 0.288 38.755 38.487 -0.033 0.000 0.982 546 N HN 0.044 nan 8.380 nan 0.000 0.493 547 L N 1.431 122.671 121.223 0.028 0.000 2.426 547 L HA 0.154 4.494 4.340 0.000 0.000 0.271 547 L C 0.479 177.341 176.870 -0.013 0.000 1.169 547 L CA -0.307 54.488 54.840 -0.075 0.000 0.836 547 L CB 0.762 42.711 42.059 -0.183 0.000 1.112 547 L HN -0.101 nan 8.230 nan 0.000 0.465 551 L N 2.786 123.953 121.223 -0.094 0.000 2.490 551 L HA 0.281 4.621 4.340 0.000 0.000 0.274 551 L C 0.588 177.423 176.870 -0.059 0.000 1.201 551 L CA 0.844 55.644 54.840 -0.067 0.000 0.869 551 L CB -0.317 41.711 42.059 -0.052 0.000 1.123 551 L HN 0.750 nan 8.230 nan 0.000 0.484 552 N N 2.913 121.583 118.700 -0.050 0.000 2.696 552 N HA -0.163 4.577 4.740 0.000 0.000 0.256 552 N C -2.072 173.407 175.510 -0.052 0.000 1.031 552 N CA 0.440 53.464 53.050 -0.045 0.000 0.730 552 N CB -0.675 37.789 38.487 -0.038 0.000 0.894 552 N HN 0.607 nan 8.380 nan 0.000 0.544 553 P HA -0.150 nan 4.420 nan 0.000 0.222 553 P C 1.142 178.409 177.300 -0.056 0.000 1.147 553 P CA 0.899 63.961 63.100 -0.063 0.000 0.790 553 P CB 0.238 31.898 31.700 -0.068 0.000 0.780 554 L N -0.209 120.986 121.223 -0.047 0.000 2.478 554 L HA -0.026 4.315 4.340 0.000 0.000 0.223 554 L C 2.336 179.181 176.870 -0.041 0.000 1.140 554 L CA 1.233 56.048 54.840 -0.042 0.000 0.842 554 L CB -0.824 41.214 42.059 -0.035 0.000 0.953 554 L HN 0.103 nan 8.230 nan 0.000 0.452 555 S N -0.674 115.002 115.700 -0.041 0.000 2.515 555 S HA 0.220 4.690 4.470 0.000 0.000 0.231 555 S C 0.731 175.307 174.600 -0.039 0.000 0.987 555 S CA 0.252 58.430 58.200 -0.037 0.000 0.936 555 S CB -0.012 63.166 63.200 -0.036 0.000 0.766 555 S HN 0.290 nan 8.310 nan 0.000 0.528 556 A N 0.050 122.843 122.820 -0.046 0.000 2.610 556 A HA 0.565 4.885 4.320 0.000 0.000 0.291 556 A C -0.135 177.416 177.584 -0.056 0.000 1.086 556 A CA -0.367 51.642 52.037 -0.047 0.000 0.677 556 A CB 0.172 19.144 19.000 -0.047 0.000 1.278 556 A HN 0.015 nan 8.150 nan 0.000 0.414 557 D N 0.115 120.481 120.400 -0.056 0.000 2.123 557 D HA -0.078 4.562 4.640 0.000 0.000 0.196 557 D C 0.555 176.804 176.300 -0.085 0.000 0.992 557 D CA 1.570 55.528 54.000 -0.070 0.000 0.833 557 D CB -0.119 40.645 40.800 -0.060 0.000 0.954 557 D HN 0.478 nan 8.370 nan 0.000 0.455 558 L N 1.706 122.887 121.223 -0.070 0.000 2.281 558 L HA 0.165 4.506 4.340 0.000 0.000 0.285 558 L C 0.678 177.503 176.870 -0.075 0.000 1.074 558 L CA -0.273 54.524 54.840 -0.071 0.000 0.817 558 L CB 0.682 42.710 42.059 -0.052 0.000 1.168 558 L HN -0.011 nan 8.230 nan 0.000 0.434 559 N N 1.130 119.781 118.700 -0.083 0.000 2.082 559 N HA 0.140 4.880 4.740 0.000 0.000 0.228 559 N C -0.370 175.082 175.510 -0.097 0.000 1.341 559 N CA -0.364 52.635 53.050 -0.086 0.000 0.873 559 N CB 0.332 38.769 38.487 -0.083 0.000 1.137 559 N HN 0.591 nan 8.380 nan 0.000 0.505 563 Q N 0.328 120.249 119.800 0.201 0.000 2.339 563 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 563 Q C -0.146 175.811 176.000 -0.073 0.000 0.925 563 Q CA 1.183 57.076 55.803 0.150 0.000 0.898 563 Q CB 0.884 29.743 28.738 0.202 0.000 1.013 563 Q HN 0.616 nan 8.270 nan 0.000 0.504 564 T N -1.396 113.062 114.554 -0.159 0.000 2.916 564 T HA 0.350 4.700 4.350 0.000 0.000 0.305 564 T C 0.422 174.975 174.700 -0.244 0.000 1.119 564 T CA -0.576 61.220 62.100 -0.507 0.000 1.008 564 T CB 1.078 69.278 68.868 -1.113 0.000 1.129 564 T HN 0.088 nan 8.240 nan 0.000 0.480 565 L N 3.698 124.826 121.223 -0.159 0.000 2.376 565 L HA 0.080 4.420 4.340 0.000 0.000 0.219 565 L C 2.346 179.288 176.870 0.121 0.000 1.133 565 L CA 0.399 55.283 54.840 0.073 0.000 0.816 565 L CB -0.454 41.737 42.059 0.220 0.000 0.933 565 L HN 0.621 nan 8.230 nan 0.000 0.449 566 L N 0.133 121.194 121.223 -0.271 0.000 1.978 566 L HA -0.267 4.073 4.340 0.000 0.000 0.218 566 L C 2.318 178.944 176.870 -0.407 0.000 1.075 566 L CA 2.215 56.703 54.840 -0.588 0.000 0.767 566 L CB -0.611 40.704 42.059 -1.240 0.000 0.890 566 L HN 0.020 nan 8.230 nan 0.000 0.434 567 F N 0.308 120.031 119.950 -0.378 0.000 2.186 567 F HA 0.036 4.564 4.527 0.000 0.000 0.299 567 F C 2.570 178.068 175.800 -0.502 0.000 1.090 567 F CA 0.888 58.486 58.000 -0.670 0.000 1.307 567 F CB -1.837 36.848 39.000 -0.525 0.000 1.019 567 F HN 0.196 nan 8.300 nan 0.000 0.489 568 G N 0.073 108.832 108.800 -0.068 0.000 2.476 568 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 568 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 568 G C 2.092 176.754 174.900 -0.395 0.000 1.164 568 G CA 1.038 46.059 45.100 -0.131 0.000 0.768 568 G HN 0.526 nan 8.290 nan 0.000 0.560 569 G N 0.596 109.014 108.800 -0.637 0.000 2.408 569 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 569 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 569 G C 1.809 176.210 174.900 -0.832 0.000 1.150 569 G CA 0.716 44.982 45.100 -1.391 0.000 0.776 569 G HN 0.433 nan 8.290 nan 0.000 0.542 570 L N 0.057 120.927 121.223 -0.588 0.000 2.056 570 L HA -0.032 4.309 4.340 0.000 0.000 0.207 570 L C 2.853 179.540 176.870 -0.305 0.000 1.078 570 L CA 1.179 55.735 54.840 -0.473 0.000 0.749 570 L CB -0.551 41.018 42.059 -0.815 0.000 0.901 570 L HN 0.279 nan 8.230 nan 0.000 0.433 571 E N 0.009 120.040 120.200 -0.283 0.000 2.097 571 E HA -0.214 4.136 4.350 0.000 0.000 0.196 571 E C 2.324 178.891 176.600 -0.055 0.000 1.000 571 E CA 1.661 58.038 56.400 -0.038 0.000 0.804 571 E CB -0.110 29.603 29.700 0.021 0.000 0.740 571 E HN 0.359 nan 8.360 nan 0.000 0.454 572 S N 0.571 116.145 115.700 -0.209 0.000 2.383 572 S HA -0.091 4.379 4.470 0.000 0.000 0.227 572 S C 2.025 176.600 174.600 -0.042 0.000 1.026 572 S CA 0.686 58.741 58.200 -0.241 0.000 0.981 572 S CB -0.111 62.748 63.200 -0.568 0.000 0.818 572 S HN 0.189 nan 8.310 nan 0.000 0.472 573 I N 1.659 122.234 120.570 0.008 0.000 2.179 573 I HA -0.190 3.980 4.170 0.000 0.000 0.242 573 I C 2.641 178.803 176.117 0.074 0.000 1.088 573 I CA 1.167 62.539 61.300 0.120 0.000 1.357 573 I CB -0.428 37.594 38.000 0.037 0.000 1.051 573 I HN 0.260 nan 8.210 nan 0.000 0.409 574 A N -0.463 122.384 122.820 0.045 0.000 2.067 574 A HA -0.244 4.076 4.320 0.000 0.000 0.219 574 A C 2.264 179.876 177.584 0.047 0.000 1.158 574 A CA 1.397 53.465 52.037 0.051 0.000 0.661 574 A CB -0.854 18.192 19.000 0.077 0.000 0.801 574 A HN 0.478 nan 8.150 nan 0.000 0.452 575 H N 0.590 119.653 119.070 -0.011 0.000 2.268 575 H HA -0.030 4.526 4.556 0.000 0.000 0.304 575 H C 0.595 175.919 175.328 -0.007 0.000 1.064 575 H CA 1.404 57.441 56.048 -0.019 0.000 1.316 575 H CB -0.293 29.438 29.762 -0.052 0.000 1.386 575 H HN 0.449 nan 8.280 nan 0.000 0.496 584 L N 1.470 122.521 121.223 -0.287 0.000 2.380 584 L HA 0.402 4.742 4.340 0.000 0.000 0.273 584 L C 0.552 177.032 176.870 -0.650 0.000 1.138 584 L CA 0.302 54.790 54.840 -0.587 0.000 0.832 584 L CB 0.272 41.829 42.059 -0.836 0.000 1.124 584 L HN 0.443 nan 8.230 nan 0.000 0.454 585 K N 4.454 124.391 120.400 -0.770 0.000 2.535 585 K HA 0.526 4.846 4.320 0.000 0.000 0.253 585 K C -1.403 174.994 176.600 -0.338 0.000 0.953 585 K CA -0.447 55.368 56.287 -0.787 0.000 0.863 585 K CB 1.520 33.195 32.500 -1.376 0.000 1.111 585 K HN 0.136 nan 8.250 nan 0.000 0.431 586 F N 2.774 122.898 119.950 0.290 0.000 2.561 586 F HA 0.570 5.097 4.527 0.000 0.000 0.321 586 F C -0.121 176.110 175.800 0.718 0.000 1.065 586 F CA -1.480 56.751 58.000 0.385 0.000 0.934 586 F CB 1.104 40.175 39.000 0.119 0.000 1.215 586 F HN 0.377 nan 8.300 nan 0.000 0.471 587 F N -0.548 119.736 119.950 0.557 0.000 2.613 587 F HA 0.820 5.347 4.527 0.000 0.000 0.314 587 F C -1.223 174.686 175.800 0.181 0.000 1.075 587 F CA -1.033 57.128 58.000 0.269 0.000 0.945 587 F CB 2.121 41.033 39.000 -0.146 0.000 1.310 587 F HN 0.542 nan 8.300 nan 0.000 0.467 588 E N 2.148 122.478 120.200 0.217 0.000 2.291 588 E HA 0.420 4.770 4.350 0.000 0.000 0.276 588 E C -2.231 174.282 176.600 -0.145 0.000 0.896 588 E CA -0.673 55.757 56.400 0.050 0.000 0.774 588 E CB 1.603 31.413 29.700 0.183 0.000 1.227 588 E HN 0.598 nan 8.360 nan 0.000 0.413 589 F N 2.246 122.179 119.950 -0.028 0.000 2.404 589 F HA 0.711 5.238 4.527 -0.000 0.000 0.345 589 F C 0.956 176.593 175.800 -0.272 0.000 1.110 589 F CA 0.315 58.142 58.000 -0.288 0.000 1.130 589 F CB 2.096 40.932 39.000 -0.274 0.000 1.129 589 F HN 0.519 nan 8.300 nan 0.000 0.500 590 G N 2.419 111.036 108.800 -0.304 0.000 2.579 590 G HA2 0.270 4.230 3.960 0.000 0.000 0.292 590 G HA3 0.270 4.230 3.960 0.000 0.000 0.292 590 G C -1.861 173.022 174.900 -0.029 0.000 1.484 590 G CA -1.200 43.863 45.100 -0.062 0.000 0.813 590 G HN 0.537 nan 8.290 nan 0.000 0.515 591 N N -0.813 117.999 118.700 0.186 0.000 2.530 591 N HA 0.490 5.230 4.740 0.000 0.000 0.273 591 N C -0.274 175.229 175.510 -0.013 0.000 1.173 591 N CA 0.118 53.231 53.050 0.106 0.000 0.967 591 N CB 1.097 39.617 38.487 0.055 0.000 1.109 591 N HN 0.527 nan 8.380 nan 0.000 0.453 592 C N 1.557 120.784 119.300 -0.122 0.000 2.595 592 C HA 0.549 5.009 4.460 0.000 0.000 0.338 592 C C -0.921 173.830 174.990 -0.398 0.000 1.219 592 C CA -0.761 58.196 59.018 -0.101 0.000 1.811 592 C CB 0.177 27.911 27.740 -0.010 0.000 2.313 592 C HN 0.628 nan 8.230 nan 0.000 0.499 593 Y N -0.452 119.955 120.300 0.178 0.000 2.477 593 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 593 Y C -0.148 175.901 175.900 0.249 0.000 0.981 593 Y CA -0.466 57.750 58.100 0.193 0.000 1.033 593 Y CB 1.297 39.822 38.460 0.110 0.000 1.245 593 Y HN 0.777 nan 8.280 nan 0.000 0.455 594 H N 2.351 121.613 119.070 0.320 0.000 2.667 594 H HA 0.476 5.032 4.556 0.000 0.000 0.353 594 H C -2.030 173.535 175.328 0.396 0.000 1.072 594 H CA -1.179 55.045 56.048 0.294 0.000 1.214 594 H CB 1.209 31.102 29.762 0.219 0.000 1.600 594 H HN 0.540 nan 8.280 nan 0.000 0.527 595 F N 4.695 124.501 119.950 -0.241 0.000 2.411 595 F HA 0.322 4.849 4.527 0.000 0.000 0.352 595 F C -0.366 175.245 175.800 -0.315 0.000 1.123 595 F CA -0.676 57.283 58.000 -0.069 0.000 1.044 595 F CB 0.706 39.767 39.000 0.100 0.000 1.135 595 F HN 0.625 nan 8.300 nan 0.000 0.461 608 P HA 0.091 nan 4.420 nan 0.000 0.231 608 P C -0.412 176.846 177.300 -0.070 0.000 1.168 608 P CA 0.830 63.798 63.100 -0.221 0.000 0.779 608 P CB -0.023 31.474 31.700 -0.339 0.000 0.844 609 Y N 1.357 121.785 120.300 0.213 0.000 2.385 609 Y HA 0.381 4.932 4.550 0.000 0.000 0.341 609 Y C 1.059 177.088 175.900 0.215 0.000 0.965 609 Y CA -1.346 56.902 58.100 0.246 0.000 1.180 609 Y CB 0.836 39.430 38.460 0.223 0.000 1.139 609 Y HN -0.075 nan 8.280 nan 0.000 0.502 610 S N 2.310 118.251 115.700 0.401 0.000 2.648 610 S HA 0.823 5.293 4.470 0.000 0.000 0.305 610 S C -0.804 173.950 174.600 0.257 0.000 1.094 610 S CA -1.104 57.267 58.200 0.285 0.000 0.983 610 S CB 2.376 65.705 63.200 0.215 0.000 1.101 610 S HN 0.631 nan 8.310 nan 0.000 0.514 611 E N 0.443 120.724 120.200 0.136 0.000 2.288 611 E HA 0.706 5.056 4.350 0.000 0.000 0.268 611 E C -1.735 174.862 176.600 -0.004 0.000 0.885 611 E CA -0.875 55.483 56.400 -0.070 0.000 0.767 611 E CB 1.635 31.230 29.700 -0.175 0.000 1.220 611 E HN 0.530 nan 8.360 nan 0.000 0.427 612 D N 0.668 121.063 120.400 -0.009 0.000 2.596 612 D HA 0.250 4.890 4.640 0.000 0.000 0.234 612 D C -1.724 174.685 176.300 0.182 0.000 1.181 612 D CA -0.494 53.564 54.000 0.096 0.000 0.856 612 D CB 1.718 42.601 40.800 0.138 0.000 1.498 612 D HN 0.396 nan 8.370 nan 0.000 0.446 613 Y N 1.212 121.503 120.300 -0.016 0.000 2.352 613 Y HA 0.330 4.880 4.550 -0.000 0.000 0.339 613 Y C -0.426 175.449 175.900 -0.042 0.000 0.992 613 Y CA -0.112 58.019 58.100 0.051 0.000 1.100 613 Y CB 0.858 39.378 38.460 0.101 0.000 1.192 613 Y HN 0.257 nan 8.280 nan 0.000 0.458 614 H N 5.494 124.455 119.070 -0.183 0.000 2.747 614 H HA 0.436 4.992 4.556 0.000 0.000 0.371 614 H C -1.599 173.571 175.328 -0.264 0.000 1.161 614 H CA -0.964 55.027 56.048 -0.095 0.000 1.167 614 H CB 2.681 32.414 29.762 -0.047 0.000 1.732 614 H HN 0.582 nan 8.280 nan 0.000 0.544 615 L N 1.467 122.659 121.223 -0.052 0.000 2.305 615 L HA 0.568 4.908 4.340 0.000 0.000 0.284 615 L C -0.102 176.611 176.870 -0.262 0.000 1.013 615 L CA -0.155 54.499 54.840 -0.311 0.000 0.819 615 L CB 1.316 43.176 42.059 -0.333 0.000 1.227 615 L HN 0.728 nan 8.230 nan 0.000 0.417 616 G N 5.729 114.337 108.800 -0.319 0.000 2.416 616 G HA2 0.658 4.618 3.960 0.000 0.000 0.329 616 G HA3 0.658 4.618 3.960 0.000 0.000 0.329 616 G C -1.483 173.060 174.900 -0.593 0.000 1.173 616 G CA -0.646 44.110 45.100 -0.573 0.000 0.929 616 G HN 0.619 nan 8.290 nan 0.000 0.475 617 L N 1.089 121.857 121.223 -0.759 0.000 2.386 617 L HA 0.582 4.922 4.340 0.000 0.000 0.271 617 L C -0.886 175.827 176.870 -0.262 0.000 0.993 617 L CA -0.878 53.799 54.840 -0.272 0.000 0.819 617 L CB 2.406 44.329 42.059 -0.226 0.000 1.294 617 L HN 0.427 nan 8.230 nan 0.000 0.414 618 W N 3.047 124.545 121.300 0.330 0.000 2.683 618 W HA 0.611 5.271 4.660 0.000 0.000 0.329 618 W C -1.230 175.375 176.519 0.144 0.000 1.037 618 W CA -0.665 56.844 57.345 0.274 0.000 1.232 618 W CB 2.475 32.085 29.460 0.250 0.000 1.390 618 W HN 0.084 nan 8.180 nan 0.000 0.465 619 V N 2.463 122.567 119.914 0.317 0.000 2.483 619 V HA 0.268 4.388 4.120 0.000 0.000 0.297 619 V C 0.354 176.527 176.094 0.132 0.000 1.027 619 V CA -0.609 61.788 62.300 0.161 0.000 0.855 619 V CB 1.912 33.913 31.823 0.296 0.000 0.995 619 V HN 0.558 nan 8.190 nan 0.000 0.424 620 T N 2.101 116.645 114.554 -0.017 0.000 2.909 620 T HA 0.778 5.128 4.350 0.000 0.000 0.289 620 T C 0.479 175.211 174.700 0.053 0.000 1.005 620 T CA 0.186 62.250 62.100 -0.059 0.000 1.084 620 T CB 1.963 70.771 68.868 -0.100 0.000 0.975 620 T HN 0.851 nan 8.240 nan 0.000 0.509 621 G N 1.646 110.469 108.800 0.039 0.000 3.234 621 G HA2 0.584 4.544 3.960 0.000 0.000 0.159 621 G HA3 0.584 4.544 3.960 0.000 0.000 0.159 621 G C -0.376 174.574 174.900 0.084 0.000 1.175 621 G CA -1.173 44.052 45.100 0.208 0.000 0.900 621 G HN 1.023 nan 8.290 nan 0.000 0.621 625 S N 2.331 118.042 115.700 0.018 0.000 2.651 625 S HA 0.524 4.995 4.470 0.000 0.000 0.279 625 S C 0.083 174.699 174.600 0.028 0.000 1.148 625 S CA -0.335 57.879 58.200 0.024 0.000 0.837 625 S CB 1.946 65.164 63.200 0.030 0.000 1.138 625 S HN 0.978 nan 8.310 nan 0.000 0.478 626 N N 0.256 118.977 118.700 0.035 0.000 2.389 626 N HA 0.197 4.937 4.740 0.000 0.000 0.237 626 N C -0.338 175.213 175.510 0.068 0.000 1.148 626 N CA -0.538 52.539 53.050 0.045 0.000 0.854 626 N CB 0.279 38.792 38.487 0.043 0.000 1.115 626 N HN 0.302 nan 8.380 nan 0.000 0.492 627 S N -0.084 115.658 115.700 0.069 0.000 2.638 627 S HA 0.227 4.697 4.470 0.000 0.000 0.298 627 S C -0.528 174.156 174.600 0.140 0.000 1.111 627 S CA -0.890 57.377 58.200 0.111 0.000 1.027 627 S CB 1.441 64.698 63.200 0.094 0.000 1.064 627 S HN 0.341 nan 8.310 nan 0.000 0.525 634 N N 1.054 119.774 118.700 0.034 0.000 2.069 634 N HA -0.189 4.551 4.740 0.000 0.000 0.191 634 N C 1.993 177.588 175.510 0.143 0.000 1.031 634 N CA 2.175 55.279 53.050 0.089 0.000 0.852 634 N CB 0.127 38.640 38.487 0.043 0.000 1.018 634 N HN 0.133 nan 8.380 nan 0.000 0.423 635 T N -1.046 113.533 114.554 0.043 0.000 2.942 635 T HA -0.014 4.336 4.350 0.000 0.000 0.265 635 T C 1.956 176.635 174.700 -0.035 0.000 1.062 635 T CA 1.607 63.722 62.100 0.026 0.000 1.139 635 T CB -0.271 68.585 68.868 -0.020 0.000 0.883 635 T HN 0.310 nan 8.240 nan 0.000 0.468 636 S N 0.946 116.550 115.700 -0.161 0.000 2.406 636 S HA 0.005 4.475 4.470 0.000 0.000 0.228 636 S C 2.040 176.403 174.600 -0.394 0.000 1.020 636 S CA 0.911 58.847 58.200 -0.440 0.000 0.965 636 S CB -0.791 61.815 63.200 -0.990 0.000 0.798 636 S HN 0.369 nan 8.310 nan 0.000 0.488 637 V N 0.698 120.490 119.914 -0.204 0.000 2.469 637 V HA -0.177 3.943 4.120 0.000 0.000 0.251 637 V C 2.023 177.995 176.094 -0.203 0.000 1.064 637 V CA 1.681 63.893 62.300 -0.147 0.000 1.066 637 V CB -0.981 30.735 31.823 -0.178 0.000 0.667 637 V HN 0.521 nan 8.190 nan 0.000 0.461 638 Y N 0.486 120.745 120.300 -0.068 0.000 2.475 638 Y HA 0.053 4.603 4.550 0.000 0.000 0.289 638 Y C 2.583 178.394 175.900 -0.149 0.000 1.121 638 Y CA 1.077 59.136 58.100 -0.068 0.000 1.257 638 Y CB -0.507 37.915 38.460 -0.063 0.000 1.026 638 Y HN 0.380 nan 8.280 nan 0.000 0.555 639 E N 0.474 120.619 120.200 -0.093 0.000 2.072 639 E HA -0.143 4.207 4.350 0.000 0.000 0.190 639 E C 1.915 178.314 176.600 -0.335 0.000 0.982 639 E CA 1.356 57.615 56.400 -0.234 0.000 0.803 639 E CB -0.928 28.655 29.700 -0.195 0.000 0.755 639 E HN 0.373 nan 8.360 nan 0.000 0.453 640 L N 0.694 121.816 121.223 -0.168 0.000 2.083 640 L HA -0.050 4.290 4.340 0.000 0.000 0.209 640 L C 2.477 179.149 176.870 -0.329 0.000 1.083 640 L CA 2.728 57.531 54.840 -0.062 0.000 0.752 640 L CB -0.258 41.829 42.059 0.047 0.000 0.899 640 L HN 0.366 nan 8.230 nan 0.000 0.433 641 K N -0.766 119.413 120.400 -0.368 0.000 2.147 641 K HA -0.145 4.175 4.320 0.000 0.000 0.205 641 K C 1.926 178.270 176.600 -0.427 0.000 1.049 641 K CA 1.137 57.103 56.287 -0.536 0.000 0.936 641 K CB -0.141 32.245 32.500 -0.190 0.000 0.722 641 K HN 0.458 nan 8.250 nan 0.000 0.446 642 A N 0.319 122.933 122.820 -0.344 0.000 1.930 642 A HA -0.138 4.182 4.320 0.000 0.000 0.217 642 A C 1.753 179.142 177.584 -0.325 0.000 1.175 642 A CA 1.111 52.956 52.037 -0.320 0.000 0.627 642 A CB -0.697 18.098 19.000 -0.343 0.000 0.815 642 A HN 0.371 nan 8.150 nan 0.000 0.443 643 Y N -0.092 120.068 120.300 -0.233 0.000 2.181 643 Y HA -0.147 4.404 4.550 0.000 0.000 0.288 643 Y C 2.615 178.269 175.900 -0.409 0.000 1.146 643 Y CA 1.084 59.035 58.100 -0.249 0.000 1.164 643 Y CB -1.004 37.353 38.460 -0.173 0.000 0.982 643 Y HN 0.083 nan 8.280 nan 0.000 0.515 644 V N 0.144 119.782 119.914 -0.460 0.000 2.261 644 V HA -0.309 3.811 4.120 0.000 0.000 0.246 644 V C 2.327 177.892 176.094 -0.882 0.000 1.047 644 V CA 2.159 63.974 62.300 -0.808 0.000 1.015 644 V CB -0.687 30.418 31.823 -1.196 0.000 0.642 644 V HN 0.409 nan 8.190 nan 0.000 0.446 645 E N 0.505 120.340 120.200 -0.608 0.000 2.086 645 E HA -0.318 4.032 4.350 0.000 0.000 0.200 645 E C 2.034 178.527 176.600 -0.178 0.000 1.012 645 E CA 1.997 58.210 56.400 -0.313 0.000 0.812 645 E CB -0.149 29.450 29.700 -0.168 0.000 0.743 645 E HN 0.587 nan 8.360 nan 0.000 0.453 646 N N 0.256 118.856 118.700 -0.168 0.000 2.244 646 N HA -0.120 4.620 4.740 0.000 0.000 0.183 646 N C 1.904 177.372 175.510 -0.070 0.000 1.016 646 N CA 0.994 53.994 53.050 -0.083 0.000 0.866 646 N CB -0.203 38.254 38.487 -0.049 0.000 0.980 646 N HN 0.311 nan 8.380 nan 0.000 0.430 647 I N 0.109 120.593 120.570 -0.143 0.000 2.179 647 I HA -0.251 3.919 4.170 0.000 0.000 0.242 647 I C 1.638 177.801 176.117 0.077 0.000 1.088 647 I CA 0.898 62.154 61.300 -0.072 0.000 1.357 647 I CB -0.252 37.661 38.000 -0.145 0.000 1.051 647 I HN -0.041 nan 8.210 nan 0.000 0.409 648 F N 1.440 121.338 119.950 -0.087 0.000 2.171 648 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 648 F C 2.449 178.202 175.800 -0.078 0.000 1.090 648 F CA 1.220 59.165 58.000 -0.093 0.000 1.293 648 F CB -1.032 37.910 39.000 -0.096 0.000 1.013 648 F HN 0.013 nan 8.300 nan 0.000 0.486 649 K N -0.558 119.917 120.400 0.126 0.000 2.057 649 K HA -0.132 4.188 4.320 0.000 0.000 0.206 649 K C 2.247 178.868 176.600 0.035 0.000 1.050 649 K CA 0.630 56.950 56.287 0.055 0.000 0.935 649 K CB -0.152 32.365 32.500 0.027 0.000 0.715 649 K HN -0.124 nan 8.250 nan 0.000 0.439 650 R N 1.351 121.873 120.500 0.036 0.000 2.200 650 R HA -0.053 4.287 4.340 0.000 0.000 0.234 650 R C 1.627 177.942 176.300 0.026 0.000 1.127 650 R CA 1.133 57.253 56.100 0.032 0.000 0.989 650 R CB -0.415 29.909 30.300 0.041 0.000 0.869 650 R HN 0.255 nan 8.270 nan 0.000 0.459 651 L N -0.814 120.420 121.223 0.018 0.000 2.592 651 L HA 0.206 4.546 4.340 0.000 0.000 0.227 651 L C 1.001 177.836 176.870 -0.059 0.000 1.127 651 L CA 0.419 55.231 54.840 -0.047 0.000 0.884 651 L CB -0.130 41.864 42.059 -0.107 0.000 1.065 651 L HN 0.257 nan 8.230 nan 0.000 0.457 652 G N 1.159 109.944 108.800 -0.026 0.000 2.273 652 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 652 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 652 G C 0.186 175.053 174.900 -0.054 0.000 1.047 652 G CA -0.094 44.987 45.100 -0.031 0.000 0.869 652 G HN 0.178 nan 8.290 nan 0.000 0.502 653 L N 0.302 121.486 121.223 -0.065 0.000 2.371 653 L HA 0.285 4.625 4.340 0.000 0.000 0.272 653 L C 0.418 177.237 176.870 -0.085 0.000 1.124 653 L CA -0.107 54.658 54.840 -0.125 0.000 0.816 653 L CB 1.168 43.078 42.059 -0.247 0.000 1.129 653 L HN 0.260 nan 8.230 nan 0.000 0.448 654 D N 3.361 123.708 120.400 -0.089 0.000 2.402 654 D HA 0.089 4.729 4.640 0.000 0.000 0.235 654 D C 1.272 177.531 176.300 -0.069 0.000 1.226 654 D CA -0.043 53.935 54.000 -0.036 0.000 0.918 654 D CB 0.541 41.336 40.800 -0.009 0.000 1.043 654 D HN 0.383 nan 8.370 nan 0.000 0.506 655 L N 2.889 124.049 121.223 -0.105 0.000 2.127 655 L HA -0.196 4.144 4.340 0.000 0.000 0.211 655 L C 1.533 178.288 176.870 -0.190 0.000 1.089 655 L CA 1.039 55.781 54.840 -0.164 0.000 0.757 655 L CB -0.436 41.502 42.059 -0.202 0.000 0.899 655 L HN 0.550 nan 8.230 nan 0.000 0.434 656 H N -1.133 117.930 119.070 -0.011 0.000 2.524 656 H HA -0.080 4.476 4.556 -0.000 0.000 0.282 656 H C 2.413 177.728 175.328 -0.022 0.000 1.016 656 H CA 1.118 57.160 56.048 -0.010 0.000 1.270 656 H CB 0.082 29.837 29.762 -0.011 0.000 1.394 656 H HN 0.365 nan 8.280 nan 0.000 0.568 657 S N 0.345 116.075 115.700 0.050 0.000 2.562 657 S HA 0.042 4.512 4.470 0.000 0.000 0.221 657 S C 0.575 175.157 174.600 -0.030 0.000 0.975 657 S CA -0.135 58.066 58.200 0.001 0.000 0.918 657 S CB -0.275 62.906 63.200 -0.031 0.000 0.772 657 S HN 0.166 nan 8.310 nan 0.000 0.531 658 L N 1.820 123.020 121.223 -0.038 0.000 2.375 658 L HA 0.531 4.871 4.340 0.000 0.000 0.271 658 L C -0.584 176.280 176.870 -0.011 0.000 1.107 658 L CA -0.915 53.898 54.840 -0.044 0.000 0.806 658 L CB 1.428 43.459 42.059 -0.047 0.000 1.146 658 L HN -0.033 nan 8.230 nan 0.000 0.447 659 V N 3.468 123.375 119.914 -0.012 0.000 2.357 659 V HA 0.282 4.402 4.120 0.000 0.000 0.284 659 V C 0.078 176.170 176.094 -0.003 0.000 1.018 659 V CA -0.605 61.692 62.300 -0.005 0.000 0.841 659 V CB 1.760 33.577 31.823 -0.011 0.000 0.991 659 V HN 0.422 nan 8.190 nan 0.000 0.437 660 V N 4.448 124.362 119.914 0.002 0.000 2.465 660 V HA 0.792 4.912 4.120 0.000 0.000 0.279 660 V C 0.813 176.884 176.094 -0.037 0.000 1.045 660 V CA 0.029 62.320 62.300 -0.015 0.000 0.938 660 V CB 1.416 33.242 31.823 0.004 0.000 0.986 660 V HN 0.939 nan 8.190 nan 0.000 0.467 661 G N 3.022 111.779 108.800 -0.072 0.000 2.569 661 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 661 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 661 G C -0.917 173.916 174.900 -0.110 0.000 1.269 661 G CA -0.786 44.271 45.100 -0.071 0.000 0.959 661 G HN 0.534 nan 8.290 nan 0.000 0.478 662 N N -0.869 117.781 118.700 -0.085 0.000 2.495 662 N HA 0.656 5.396 4.740 0.000 0.000 0.280 662 N C -1.098 174.355 175.510 -0.095 0.000 1.168 662 N CA -0.261 52.730 53.050 -0.098 0.000 0.978 662 N CB 2.058 40.512 38.487 -0.056 0.000 1.191 662 N HN 0.403 nan 8.380 nan 0.000 0.497 663 L N 0.362 121.520 121.223 -0.108 0.000 2.588 663 L HA 0.395 4.735 4.340 0.000 0.000 0.263 663 L C -1.220 175.632 176.870 -0.030 0.000 0.935 663 L CA -0.329 54.468 54.840 -0.072 0.000 0.891 663 L CB 1.508 43.497 42.059 -0.116 0.000 1.318 663 L HN 0.629 nan 8.230 nan 0.000 0.409 664 S N 2.446 118.161 115.700 0.026 0.000 2.594 664 S HA 0.969 5.439 4.470 0.000 0.000 0.296 664 S C -1.219 173.435 174.600 0.090 0.000 1.124 664 S CA -0.384 57.861 58.200 0.075 0.000 1.011 664 S CB 1.913 65.145 63.200 0.054 0.000 1.016 664 S HN 0.799 nan 8.310 nan 0.000 0.485 665 D N 0.988 121.467 120.400 0.133 0.000 2.895 665 D HA 0.260 4.900 4.640 0.000 0.000 0.320 665 D C 0.182 176.535 176.300 0.088 0.000 1.249 665 D CA -0.387 53.674 54.000 0.102 0.000 0.997 665 D CB -0.371 40.492 40.800 0.104 0.000 1.430 665 D HN 0.418 nan 8.370 nan 0.000 0.558 666 D N -0.389 120.053 120.400 0.070 0.000 2.309 666 D HA -0.127 4.513 4.640 0.000 0.000 0.212 666 D C 1.511 177.835 176.300 0.040 0.000 0.968 666 D CA 0.748 54.787 54.000 0.065 0.000 0.882 666 D CB 0.058 40.906 40.800 0.080 0.000 0.918 666 D HN 0.296 nan 8.370 nan 0.000 0.503 667 I N -1.035 119.527 120.570 -0.013 0.000 2.810 667 I HA 0.042 4.212 4.170 0.000 0.000 0.262 667 I C 0.171 176.124 176.117 -0.272 0.000 1.131 667 I CA 0.276 61.452 61.300 -0.208 0.000 1.453 667 I CB -0.658 37.084 38.000 -0.431 0.000 1.161 667 I HN -0.124 nan 8.210 nan 0.000 0.444 668 Y N 0.759 121.100 120.300 0.070 0.000 2.364 668 Y HA 0.258 4.808 4.550 0.000 0.000 0.340 668 Y C 1.606 177.532 175.900 0.044 0.000 0.975 668 Y CA -0.658 57.480 58.100 0.062 0.000 1.089 668 Y CB 1.491 39.982 38.460 0.051 0.000 1.192 668 Y HN -0.062 nan 8.280 nan 0.000 0.454 669 S N 0.064 115.884 115.700 0.200 0.000 2.387 669 S HA 0.034 4.504 4.470 0.000 0.000 0.226 669 S C 0.474 175.139 174.600 0.108 0.000 1.026 669 S CA 0.781 59.056 58.200 0.125 0.000 0.972 669 S CB -0.056 63.201 63.200 0.094 0.000 0.814 669 S HN 0.589 nan 8.310 nan 0.000 0.477 670 T N 1.384 116.009 114.554 0.120 0.000 2.991 670 T HA 0.782 5.132 4.350 0.000 0.000 0.303 670 T C -0.795 173.877 174.700 -0.047 0.000 1.015 670 T CA -0.124 61.998 62.100 0.037 0.000 1.007 670 T CB 1.701 70.589 68.868 0.034 0.000 1.034 670 T HN 0.604 nan 8.240 nan 0.000 0.446 671 A N 3.069 125.772 122.820 -0.195 0.000 2.610 671 A HA 0.891 5.211 4.320 0.000 0.000 0.291 671 A C -1.967 175.312 177.584 -0.509 0.000 1.086 671 A CA -0.760 50.986 52.037 -0.485 0.000 0.677 671 A CB 1.247 19.689 19.000 -0.930 0.000 1.278 671 A HN 0.727 nan 8.150 nan 0.000 0.414 672 L N 1.179 121.929 121.223 -0.788 0.000 2.346 672 L HA 0.689 5.029 4.340 0.000 0.000 0.274 672 L C 0.260 176.735 176.870 -0.658 0.000 1.007 672 L CA -0.690 53.719 54.840 -0.719 0.000 0.818 672 L CB 2.399 43.922 42.059 -0.894 0.000 1.284 672 L HN 0.928 nan 8.230 nan 0.000 0.424 673 T N -0.514 113.831 114.554 -0.348 0.000 2.859 673 T HA 0.688 5.038 4.350 0.000 0.000 0.281 673 T C -0.459 174.184 174.700 -0.095 0.000 1.005 673 T CA -0.739 61.248 62.100 -0.189 0.000 1.025 673 T CB 1.873 70.675 68.868 -0.110 0.000 0.977 673 T HN 0.201 nan 8.240 nan 0.000 0.458 674 V N 3.560 123.477 119.914 0.005 0.000 2.350 674 V HA 0.524 4.644 4.120 0.000 0.000 0.285 674 V C -0.611 175.496 176.094 0.021 0.000 1.014 674 V CA -0.938 61.400 62.300 0.064 0.000 0.831 674 V CB 0.929 32.884 31.823 0.221 0.000 1.000 674 V HN 0.871 nan 8.190 nan 0.000 0.433 675 N N 1.802 120.497 118.700 -0.008 0.000 2.362 675 N HA 0.582 5.323 4.740 0.000 0.000 0.299 675 N C 0.209 175.694 175.510 -0.042 0.000 1.170 675 N CA -0.472 52.565 53.050 -0.023 0.000 0.825 675 N CB 2.182 40.657 38.487 -0.020 0.000 1.299 675 N HN 0.783 nan 8.380 nan 0.000 0.502 676 T N -1.906 112.619 114.554 -0.049 0.000 2.726 676 T HA 0.190 4.540 4.350 0.000 0.000 0.294 676 T C 1.129 175.807 174.700 -0.036 0.000 1.013 676 T CA -0.103 61.965 62.100 -0.054 0.000 0.996 676 T CB 0.823 69.658 68.868 -0.055 0.000 1.016 676 T HN 0.346 nan 8.240 nan 0.000 0.529 677 K N 0.272 120.652 120.400 -0.033 0.000 2.283 677 K HA 0.031 4.351 4.320 0.000 0.000 0.202 677 K C 2.344 178.932 176.600 -0.021 0.000 1.048 677 K CA 0.887 57.161 56.287 -0.023 0.000 0.948 677 K CB -0.502 31.986 32.500 -0.019 0.000 0.742 677 K HN 0.811 nan 8.250 nan 0.000 0.458 678 G N 0.070 108.855 108.800 -0.024 0.000 2.572 678 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 678 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 678 G C 0.889 175.778 174.900 -0.019 0.000 1.133 678 G CA 0.590 45.677 45.100 -0.021 0.000 0.791 678 G HN 0.401 nan 8.290 nan 0.000 0.538 679 G N -0.619 108.168 108.800 -0.021 0.000 2.144 679 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 679 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 679 G C 0.229 175.119 174.900 -0.018 0.000 0.988 679 G CA 0.277 45.367 45.100 -0.018 0.000 0.659 679 G HN 0.696 nan 8.290 nan 0.000 0.522 680 K N 0.352 120.738 120.400 -0.023 0.000 2.322 680 K HA 0.488 4.808 4.320 0.000 0.000 0.283 680 K C 0.697 177.286 176.600 -0.018 0.000 1.042 680 K CA -0.770 55.504 56.287 -0.021 0.000 0.958 680 K CB 0.358 32.841 32.500 -0.029 0.000 0.984 680 K HN 0.148 nan 8.250 nan 0.000 0.473 681 R N 4.374 124.873 120.500 -0.002 0.000 2.347 681 R HA 0.097 4.437 4.340 0.000 0.000 0.304 681 R C 0.261 176.572 176.300 0.019 0.000 1.072 681 R CA 0.419 56.528 56.100 0.015 0.000 0.980 681 R CB 0.235 30.558 30.300 0.037 0.000 0.986 681 R HN 0.779 nan 8.270 nan 0.000 0.448 682 L N 2.211 123.446 121.223 0.020 0.000 2.500 682 L HA 0.504 4.844 4.340 0.000 0.000 0.219 682 L C 0.365 177.300 176.870 0.109 0.000 1.057 682 L CA 0.292 55.140 54.840 0.014 0.000 0.854 682 L CB 0.254 42.263 42.059 -0.084 0.000 1.078 682 L HN 0.716 nan 8.230 nan 0.000 0.480 683 A N -0.640 122.274 122.820 0.157 0.000 2.608 683 A HA 0.737 5.057 4.320 0.000 0.000 0.292 683 A C -1.051 176.634 177.584 0.168 0.000 1.066 683 A CA -0.322 51.848 52.037 0.222 0.000 0.676 683 A CB 1.513 20.744 19.000 0.384 0.000 1.277 683 A HN -0.093 nan 8.150 nan 0.000 0.413 684 T N 1.259 115.904 114.554 0.151 0.000 3.032 684 T HA 0.722 5.072 4.350 0.000 0.000 0.312 684 T C -1.140 173.573 174.700 0.021 0.000 1.078 684 T CA -0.182 61.917 62.100 -0.002 0.000 1.028 684 T CB 0.812 69.719 68.868 0.064 0.000 1.091 684 T HN 1.501 nan 8.240 nan 0.000 0.457 685 F N -0.372 119.368 119.950 -0.351 0.000 2.665 685 F HA 0.915 5.442 4.527 0.000 0.000 0.308 685 F C -0.030 175.508 175.800 -0.437 0.000 1.112 685 F CA -0.650 57.148 58.000 -0.337 0.000 0.972 685 F CB 1.159 40.009 39.000 -0.250 0.000 1.295 685 F HN 0.972 nan 8.300 nan 0.000 0.440 686 G N 0.780 109.548 108.800 -0.053 0.000 2.441 686 G HA2 0.435 4.395 3.960 0.000 0.000 0.225 686 G HA3 0.435 4.395 3.960 0.000 0.000 0.225 686 G C -2.259 172.875 174.900 0.391 0.000 1.200 686 G CA -0.289 44.816 45.100 0.008 0.000 0.947 686 G HN 0.863 nan 8.290 nan 0.000 0.484 687 V N 1.094 121.238 119.914 0.384 0.000 2.394 687 V HA 0.525 4.645 4.120 0.000 0.000 0.282 687 V C 0.574 176.872 176.094 0.340 0.000 1.031 687 V CA -0.661 61.885 62.300 0.409 0.000 0.881 687 V CB 1.192 33.217 31.823 0.336 0.000 0.982 687 V HN 0.606 nan 8.190 nan 0.000 0.451 688 V N 4.621 124.654 119.914 0.198 0.000 2.637 688 V HA 0.153 4.273 4.120 0.000 0.000 0.296 688 V C 1.095 177.219 176.094 0.051 0.000 1.046 688 V CA -0.158 62.180 62.300 0.064 0.000 1.066 688 V CB 1.398 33.208 31.823 -0.021 0.000 0.968 688 V HN 1.099 nan 8.190 nan 0.000 0.483 689 T N 2.780 117.357 114.554 0.039 0.000 2.937 689 T HA 0.054 4.404 4.350 0.000 0.000 0.316 689 T C 1.066 175.785 174.700 0.032 0.000 1.079 689 T CA -0.410 61.718 62.100 0.046 0.000 1.131 689 T CB 0.530 69.425 68.868 0.045 0.000 1.000 689 T HN 0.709 nan 8.240 nan 0.000 0.549 690 K N 2.003 122.422 120.400 0.032 0.000 2.103 690 K HA -0.061 4.259 4.320 0.000 0.000 0.207 690 K C 1.143 177.759 176.600 0.026 0.000 1.048 690 K CA 1.183 57.485 56.287 0.023 0.000 0.930 690 K CB -0.660 31.853 32.500 0.021 0.000 0.716 690 K HN 0.822 nan 8.250 nan 0.000 0.444 694 K N 1.593 122.018 120.400 0.041 0.000 2.063 694 K HA -0.080 4.240 4.320 0.000 0.000 0.208 694 K C 1.917 178.506 176.600 -0.018 0.000 1.048 694 K CA 1.788 58.081 56.287 0.011 0.000 0.928 694 K CB -0.011 32.489 32.500 0.001 0.000 0.713 694 K HN 0.356 nan 8.250 nan 0.000 0.442 695 A N 0.002 122.804 122.820 -0.030 0.000 1.978 695 A HA -0.137 4.183 4.320 0.000 0.000 0.220 695 A C 1.491 178.857 177.584 -0.362 0.000 1.170 695 A CA 1.293 53.218 52.037 -0.187 0.000 0.636 695 A CB -0.492 18.384 19.000 -0.208 0.000 0.810 695 A HN 0.360 nan 8.150 nan 0.000 0.448 696 F N -0.826 119.061 119.950 -0.105 0.000 2.641 696 F HA 0.199 4.726 4.527 0.000 0.000 0.302 696 F C 0.592 176.349 175.800 -0.073 0.000 1.098 696 F CA 0.091 58.024 58.000 -0.112 0.000 1.318 696 F CB 0.197 39.112 39.000 -0.142 0.000 1.035 696 F HN 0.229 nan 8.300 nan 0.000 0.551 697 D N 1.028 121.451 120.400 0.038 0.000 2.708 697 D HA -0.179 4.461 4.640 0.000 0.000 0.236 697 D C -0.756 175.566 176.300 0.037 0.000 1.146 697 D CA 0.324 54.335 54.000 0.019 0.000 0.662 697 D CB -0.951 39.847 40.800 -0.003 0.000 1.059 697 D HN 0.006 nan 8.370 nan 0.000 0.428 698 V N 1.006 120.950 119.914 0.051 0.000 2.394 698 V HA 0.313 4.433 4.120 0.000 0.000 0.282 698 V C 0.986 177.086 176.094 0.009 0.000 1.031 698 V CA -0.473 61.844 62.300 0.030 0.000 0.881 698 V CB 1.861 33.702 31.823 0.030 0.000 0.982 698 V HN 0.004 nan 8.190 nan 0.000 0.451 699 D N 1.671 122.070 120.400 -0.001 0.000 2.417 699 D HA 0.136 4.776 4.640 0.000 0.000 0.207 699 D C 0.411 176.704 176.300 -0.013 0.000 1.075 699 D CA 0.398 54.395 54.000 -0.005 0.000 0.851 699 D CB 0.458 41.256 40.800 -0.003 0.000 0.976 699 D HN 0.489 nan 8.370 nan 0.000 0.505 700 N N 1.443 120.128 118.700 -0.025 0.000 2.417 700 N HA 0.142 4.882 4.740 0.000 0.000 0.300 700 N C -0.101 175.360 175.510 -0.082 0.000 1.102 700 N CA -0.391 52.633 53.050 -0.042 0.000 0.886 700 N CB 1.976 40.435 38.487 -0.046 0.000 1.203 700 N HN -0.012 nan 8.380 nan 0.000 0.496 701 E N 0.658 120.792 120.200 -0.110 0.000 2.467 701 E HA 0.057 4.407 4.350 0.000 0.000 0.264 701 E C -0.562 175.776 176.600 -0.437 0.000 1.020 701 E CA 0.313 56.569 56.400 -0.239 0.000 0.945 701 E CB 0.888 30.457 29.700 -0.219 0.000 0.942 701 E HN 0.162 nan 8.360 nan 0.000 0.449 702 V N 3.309 122.924 119.914 -0.499 0.000 2.656 702 V HA 0.270 4.390 4.120 0.000 0.000 0.307 702 V C -1.195 174.613 176.094 -0.477 0.000 1.051 702 V CA -0.752 61.307 62.300 -0.402 0.000 0.893 702 V CB 1.126 32.904 31.823 -0.074 0.000 0.999 702 V HN 0.524 nan 8.190 nan 0.000 0.426 703 Y N 4.126 124.543 120.300 0.194 0.000 2.328 703 Y HA 0.596 5.146 4.550 0.000 0.000 0.333 703 Y C -0.690 175.357 175.900 0.245 0.000 0.958 703 Y CA -0.653 57.573 58.100 0.210 0.000 1.167 703 Y CB 1.573 40.132 38.460 0.164 0.000 1.151 703 Y HN 0.658 nan 8.280 nan 0.000 0.470 704 Y N 2.878 123.314 120.300 0.227 0.000 2.376 704 Y HA 0.819 5.369 4.550 0.000 0.000 0.340 704 Y C -1.110 174.848 175.900 0.098 0.000 0.965 704 Y CA -1.308 56.799 58.100 0.012 0.000 1.078 704 Y CB 1.315 39.726 38.460 -0.082 0.000 1.193 704 Y HN 0.667 nan 8.280 nan 0.000 0.452 705 A N 4.569 126.943 122.820 -0.743 0.000 2.350 705 A HA 0.563 4.883 4.320 0.000 0.000 0.324 705 A C -1.719 175.274 177.584 -0.986 0.000 1.118 705 A CA -0.615 51.060 52.037 -0.604 0.000 0.783 705 A CB 1.057 19.835 19.000 -0.370 0.000 1.236 705 A HN 0.687 nan 8.150 nan 0.000 0.457 706 D N 2.105 122.191 120.400 -0.523 0.000 2.505 706 D HA 0.521 5.161 4.640 0.000 0.000 0.250 706 D C -1.638 174.658 176.300 -0.007 0.000 1.164 706 D CA -0.182 53.645 54.000 -0.288 0.000 0.870 706 D CB 1.042 41.792 40.800 -0.084 0.000 1.160 706 D HN 0.181 nan 8.370 nan 0.000 0.549 707 L N 3.730 124.973 121.223 0.033 0.000 2.296 707 L HA 0.381 4.721 4.340 0.000 0.000 0.286 707 L C 0.233 177.213 176.870 0.182 0.000 1.023 707 L CA -0.632 54.293 54.840 0.142 0.000 0.812 707 L CB 1.365 43.520 42.059 0.160 0.000 1.223 707 L HN 0.274 nan 8.230 nan 0.000 0.421 708 N N 3.501 122.278 118.700 0.128 0.000 2.549 708 N HA -0.071 4.669 4.740 0.000 0.000 0.267 708 N C 0.833 176.372 175.510 0.048 0.000 1.182 708 N CA 0.011 53.046 53.050 -0.026 0.000 1.019 708 N CB 0.362 38.848 38.487 -0.001 0.000 1.380 708 N HN 0.737 nan 8.380 nan 0.000 0.505 709 W N 3.097 124.352 121.300 -0.074 0.000 2.338 709 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 709 W C 1.734 178.293 176.519 0.067 0.000 1.212 709 W CA 2.343 59.728 57.345 0.067 0.000 1.264 709 W CB 0.122 29.706 29.460 0.206 0.000 1.142 709 W HN 0.443 nan 8.180 nan 0.000 0.512 710 K N 0.800 121.333 120.400 0.223 0.000 2.057 710 K HA -0.210 4.110 4.320 0.000 0.000 0.207 710 K C 1.507 178.083 176.600 -0.040 0.000 1.049 710 K CA 1.822 58.169 56.287 0.100 0.000 0.931 710 K CB -1.127 31.436 32.500 0.106 0.000 0.714 710 K HN 0.201 nan 8.250 nan 0.000 0.440 711 E N 0.109 120.279 120.200 -0.050 0.000 2.265 711 E HA 0.010 4.360 4.350 0.000 0.000 0.196 711 E C 0.888 177.404 176.600 -0.141 0.000 0.996 711 E CA 0.334 56.687 56.400 -0.079 0.000 0.832 711 E CB -0.420 29.246 29.700 -0.058 0.000 0.756 711 E HN 0.629 nan 8.360 nan 0.000 0.491 712 L N 0.000 121.097 121.223 -0.210 0.000 2.949 712 L HA 0.000 4.340 4.340 0.000 0.000 0.249 712 L CA 0.000 54.658 54.840 -0.303 0.000 0.813 712 L CB 0.000 41.831 42.059 -0.380 0.000 0.961 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