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_B DATA FIRST_RESID 505 DATA SEQUENCE KSNKLQNLVA EQLVGCGFNE ILNNSLTRAA YYDGLESYPS KNLVXLLNPL DATA SEQUENCE SADLNCXRQT LLFGGLESIA HNANRKNADL KFFEFGNCYH FDXXXXXXXX DATA SEQUENCE XLAPYSEDYH LGLWVTGKXV SNSWAXXXEN TSVYELKAYV ENIFKRLGLD DATA SEQUENCE LHSLVVGNLS DDIYSTALTV NTKGGKRLAT FGVVTKKXLK AFDVDNEVYY DATA SEQUENCE ADLNWKEL 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 505 K HA 0.000 nan 4.320 nan 0.000 0.191 505 K C 0.000 176.651 176.600 0.085 0.000 0.988 505 K CA 0.000 56.310 56.287 0.039 0.000 0.838 505 K CB 0.000 32.513 32.500 0.022 0.000 1.064 506 S N 1.041 116.809 115.700 0.113 0.000 2.383 506 S HA -0.093 4.373 4.470 -0.007 0.000 0.229 506 S C 1.395 176.129 174.600 0.225 0.000 1.030 506 S CA 1.712 60.067 58.200 0.259 0.000 1.002 506 S CB -0.423 62.937 63.200 0.266 0.000 0.829 506 S HN 0.423 nan 8.310 nan 0.000 0.467 507 N N 1.144 119.891 118.700 0.077 0.000 2.142 507 N HA -0.089 4.646 4.740 -0.007 0.000 0.186 507 N C 1.806 177.324 175.510 0.014 0.000 1.023 507 N CA 1.092 54.141 53.050 -0.001 0.000 0.852 507 N CB -0.407 38.065 38.487 -0.025 0.000 0.998 507 N HN 0.498 nan 8.380 nan 0.000 0.424 508 K N 1.364 121.790 120.400 0.043 0.000 2.009 508 K HA -0.051 4.265 4.320 -0.007 0.000 0.210 508 K C 2.163 178.812 176.600 0.083 0.000 1.049 508 K CA 0.979 57.294 56.287 0.046 0.000 0.929 508 K CB -0.146 32.379 32.500 0.041 0.000 0.714 508 K HN 0.054 nan 8.250 nan 0.000 0.440 509 L N 0.585 121.902 121.223 0.155 0.000 2.093 509 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 509 L C 2.662 179.737 176.870 0.342 0.000 1.085 509 L CA 1.272 56.265 54.840 0.256 0.000 0.755 509 L CB -0.451 41.784 42.059 0.294 0.000 0.904 509 L HN 0.338 nan 8.230 nan 0.000 0.435 510 Q N -0.107 119.833 119.800 0.233 0.000 2.096 510 Q HA -0.263 4.072 4.340 -0.007 0.000 0.204 510 Q C 1.976 177.875 176.000 -0.168 0.000 0.982 510 Q CA 2.064 57.716 55.803 -0.252 0.000 0.850 510 Q CB -0.255 28.058 28.738 -0.708 0.000 0.901 510 Q HN 0.469 nan 8.270 nan 0.000 0.422 511 N N 0.126 118.781 118.700 -0.076 0.000 2.120 511 N HA -0.166 4.570 4.740 -0.007 0.000 0.188 511 N C 1.508 177.033 175.510 0.024 0.000 1.024 511 N CA 0.823 53.858 53.050 -0.025 0.000 0.852 511 N CB -0.083 38.397 38.487 -0.011 0.000 1.003 511 N HN 0.060 nan 8.380 nan 0.000 0.424 512 L N 0.194 121.448 121.223 0.052 0.000 2.046 512 L HA -0.051 4.284 4.340 -0.007 0.000 0.208 512 L C 2.257 179.157 176.870 0.049 0.000 1.077 512 L CA 0.996 55.869 54.840 0.056 0.000 0.747 512 L CB -1.034 41.067 42.059 0.071 0.000 0.896 512 L HN 0.114 nan 8.230 nan 0.000 0.432 513 V N -0.500 119.472 119.914 0.096 0.000 2.427 513 V HA -0.246 3.869 4.120 -0.007 0.000 0.248 513 V C 2.688 178.708 176.094 -0.123 0.000 1.051 513 V CA 1.376 63.706 62.300 0.050 0.000 1.048 513 V CB -1.011 30.958 31.823 0.243 0.000 0.666 513 V HN 0.488 nan 8.190 nan 0.000 0.456 514 A N -0.148 122.641 122.820 -0.051 0.000 1.877 514 A HA -0.247 4.069 4.320 -0.007 0.000 0.216 514 A C 2.166 179.728 177.584 -0.036 0.000 1.186 514 A CA 1.906 53.891 52.037 -0.086 0.000 0.620 514 A CB -0.470 18.660 19.000 0.216 0.000 0.822 514 A HN 0.623 nan 8.150 nan 0.000 0.443 515 E N -0.764 119.446 120.200 0.016 0.000 2.077 515 E HA -0.264 4.081 4.350 -0.007 0.000 0.193 515 E C 2.266 178.872 176.600 0.010 0.000 0.989 515 E CA 1.337 57.759 56.400 0.037 0.000 0.800 515 E CB -0.196 29.527 29.700 0.038 0.000 0.746 515 E HN 0.825 nan 8.360 nan 0.000 0.452 516 Q N 0.908 120.688 119.800 -0.034 0.000 2.046 516 Q HA -0.167 4.169 4.340 -0.007 0.000 0.200 516 Q C 2.274 178.231 176.000 -0.071 0.000 0.975 516 Q CA 1.026 56.805 55.803 -0.040 0.000 0.836 516 Q CB 0.005 28.712 28.738 -0.053 0.000 0.896 516 Q HN 0.278 nan 8.270 nan 0.000 0.428 517 L N -0.099 120.983 121.223 -0.235 0.000 2.046 517 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 517 L C 2.447 179.355 176.870 0.064 0.000 1.077 517 L CA 0.751 55.377 54.840 -0.357 0.000 0.747 517 L CB -0.394 41.040 42.059 -1.042 0.000 0.896 517 L HN 0.138 nan 8.230 nan 0.000 0.432 518 V N 0.274 120.263 119.914 0.124 0.000 2.343 518 V HA -0.223 3.892 4.120 -0.007 0.000 0.247 518 V C 2.636 178.839 176.094 0.181 0.000 1.051 518 V CA 1.996 64.445 62.300 0.248 0.000 1.036 518 V CB -1.305 30.657 31.823 0.232 0.000 0.654 518 V HN 0.588 nan 8.190 nan 0.000 0.451 519 G N -1.423 107.451 108.800 0.122 0.000 2.450 519 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.220 519 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.220 519 G C 1.354 176.336 174.900 0.135 0.000 1.130 519 G CA 1.333 46.497 45.100 0.106 0.000 0.760 519 G HN 0.584 nan 8.290 nan 0.000 0.557 520 C N 0.533 119.949 119.300 0.193 0.000 2.625 520 C HA 0.543 4.998 4.460 -0.007 0.000 0.285 520 C C 2.003 177.145 174.990 0.253 0.000 1.279 520 C CA -0.113 59.063 59.018 0.264 0.000 1.698 520 C CB -1.020 26.957 27.740 0.395 0.000 1.821 520 C HN 0.818 nan 8.230 nan 0.000 0.600 521 G N 0.250 109.173 108.800 0.205 0.000 2.141 521 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.242 521 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.242 521 G C -0.050 174.898 174.900 0.080 0.000 0.982 521 G CA -0.431 44.734 45.100 0.108 0.000 0.662 521 G HN 0.476 nan 8.290 nan 0.000 0.527 522 F N 1.049 121.050 119.950 0.086 0.000 2.382 522 F HA 0.489 5.012 4.527 -0.007 0.000 0.331 522 F C 0.905 176.867 175.800 0.269 0.000 1.121 522 F CA -0.513 57.598 58.000 0.184 0.000 1.183 522 F CB 0.783 39.970 39.000 0.312 0.000 1.207 522 F HN -0.054 nan 8.300 nan 0.000 0.555 523 N N 1.546 120.520 118.700 0.456 0.000 2.362 523 N HA 0.130 4.866 4.740 -0.007 0.000 0.298 523 N C -0.983 174.551 175.510 0.039 0.000 1.048 523 N CA -0.664 52.560 53.050 0.290 0.000 0.858 523 N CB 1.848 40.490 38.487 0.258 0.000 1.218 523 N HN 0.637 nan 8.380 nan 0.000 0.488 524 E N 2.074 122.057 120.200 -0.363 0.000 2.360 524 E HA 0.224 4.569 4.350 -0.007 0.000 0.269 524 E C -0.278 176.048 176.600 -0.456 0.000 1.022 524 E CA -0.294 55.571 56.400 -0.893 0.000 0.887 524 E CB 0.596 29.850 29.700 -0.745 0.000 0.990 524 E HN 0.525 nan 8.360 nan 0.000 0.426 525 I N 0.954 121.252 120.570 -0.454 0.000 2.957 525 I HA 0.542 4.708 4.170 -0.007 0.000 0.310 525 I C -1.456 174.510 176.117 -0.252 0.000 1.063 525 I CA -1.216 59.846 61.300 -0.397 0.000 1.033 525 I CB 1.765 39.388 38.000 -0.628 0.000 1.230 525 I HN 0.327 nan 8.210 nan 0.000 0.447 526 L N 3.391 124.489 121.223 -0.210 0.000 2.441 526 L HA 0.549 4.885 4.340 -0.007 0.000 0.270 526 L C -1.391 175.416 176.870 -0.104 0.000 0.973 526 L CA -0.095 54.680 54.840 -0.109 0.000 0.842 526 L CB 1.287 43.304 42.059 -0.071 0.000 1.239 526 L HN 0.873 nan 8.230 nan 0.000 0.406 527 N N 2.877 121.539 118.700 -0.063 0.000 2.335 527 N HA 0.450 5.186 4.740 -0.007 0.000 0.304 527 N C -0.495 175.028 175.510 0.021 0.000 1.135 527 N CA -0.799 52.225 53.050 -0.043 0.000 0.817 527 N CB 1.225 39.675 38.487 -0.061 0.000 1.294 527 N HN 0.468 nan 8.380 nan 0.000 0.497 528 N N -0.070 118.647 118.700 0.028 0.000 2.454 528 N HA 0.012 4.748 4.740 -0.007 0.000 0.254 528 N C 0.373 175.939 175.510 0.093 0.000 1.228 528 N CA 0.309 53.389 53.050 0.051 0.000 0.900 528 N CB 0.695 39.205 38.487 0.038 0.000 1.089 528 N HN 0.462 nan 8.380 nan 0.000 0.449 529 S N 0.496 116.260 115.700 0.107 0.000 2.470 529 S HA -0.014 4.451 4.470 -0.007 0.000 0.225 529 S C 0.730 175.393 174.600 0.106 0.000 1.006 529 S CA -0.100 58.193 58.200 0.156 0.000 0.934 529 S CB 0.019 63.346 63.200 0.211 0.000 0.778 529 S HN 0.438 nan 8.310 nan 0.000 0.517 530 L N 2.185 123.438 121.223 0.050 0.000 2.360 530 L HA 0.465 4.801 4.340 -0.007 0.000 0.276 530 L C 0.154 177.057 176.870 0.056 0.000 1.121 530 L CA 0.865 55.717 54.840 0.019 0.000 0.845 530 L CB 0.766 42.816 42.059 -0.015 0.000 1.143 530 L HN -0.043 nan 8.230 nan 0.000 0.452 531 T N 4.280 118.873 114.554 0.064 0.000 2.618 531 T HA 0.467 4.813 4.350 -0.007 0.000 0.286 531 T C -1.067 173.629 174.700 -0.008 0.000 1.027 531 T CA -0.808 61.349 62.100 0.095 0.000 1.063 531 T CB 1.003 70.034 68.868 0.271 0.000 1.440 531 T HN 0.714 nan 8.240 nan 0.000 0.505 532 R N 0.796 121.212 120.500 -0.140 0.000 2.215 532 R HA 0.674 5.009 4.340 -0.007 0.000 0.336 532 R C 1.064 177.270 176.300 -0.156 0.000 0.996 532 R CA 0.104 55.985 56.100 -0.365 0.000 0.847 532 R CB 0.591 30.311 30.300 -0.966 0.000 1.127 532 R HN 0.692 nan 8.270 nan 0.000 0.465 533 A N 4.200 127.006 122.820 -0.024 0.000 1.986 533 A HA -0.204 4.111 4.320 -0.007 0.000 0.220 533 A C 1.969 179.640 177.584 0.145 0.000 1.171 533 A CA 1.915 54.022 52.037 0.115 0.000 0.640 533 A CB -0.490 18.523 19.000 0.022 0.000 0.811 533 A HN 0.855 nan 8.150 nan 0.000 0.451 534 A N -1.680 121.115 122.820 -0.040 0.000 2.121 534 A HA 0.008 4.323 4.320 -0.007 0.000 0.218 534 A C 1.879 179.451 177.584 -0.021 0.000 1.154 534 A CA 1.148 53.160 52.037 -0.042 0.000 0.679 534 A CB -0.686 18.248 19.000 -0.109 0.000 0.795 534 A HN 0.543 nan 8.150 nan 0.000 0.458 535 Y N -1.292 118.877 120.300 -0.218 0.000 2.315 535 Y HA -0.195 4.351 4.550 -0.007 0.000 0.288 535 Y C 1.597 177.169 175.900 -0.547 0.000 1.154 535 Y CA 0.707 58.438 58.100 -0.614 0.000 1.229 535 Y CB -0.942 36.826 38.460 -1.153 0.000 0.980 535 Y HN 0.535 nan 8.280 nan 0.000 0.540 536 Y N -0.363 119.992 120.300 0.092 0.000 2.466 536 Y HA 0.078 4.623 4.550 -0.008 0.000 0.272 536 Y C 0.449 176.432 175.900 0.137 0.000 1.169 536 Y CA -0.748 57.463 58.100 0.186 0.000 1.285 536 Y CB -0.218 38.376 38.460 0.223 0.000 1.078 536 Y HN -0.144 nan 8.280 nan 0.000 0.523 537 D N 0.741 121.249 120.400 0.180 0.000 2.520 537 D HA 0.087 4.723 4.640 -0.007 0.000 0.243 537 D C 1.379 177.750 176.300 0.118 0.000 1.160 537 D CA 1.576 55.651 54.000 0.125 0.000 0.877 537 D CB 0.706 41.546 40.800 0.067 0.000 1.150 537 D HN 0.542 nan 8.370 nan 0.000 0.494 538 G N 2.374 111.244 108.800 0.117 0.000 2.175 538 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.265 538 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.265 538 G C 0.492 175.464 174.900 0.120 0.000 0.979 538 G CA 0.020 45.180 45.100 0.101 0.000 0.663 538 G HN 0.492 nan 8.290 nan 0.000 0.533 539 L N -0.826 120.498 121.223 0.168 0.000 2.417 539 L HA 0.592 4.927 4.340 -0.007 0.000 0.268 539 L C 1.629 178.595 176.870 0.160 0.000 1.158 539 L CA 0.540 55.494 54.840 0.189 0.000 0.819 539 L CB 0.750 42.987 42.059 0.296 0.000 1.112 539 L HN 0.383 nan 8.230 nan 0.000 0.458 540 E N 0.428 120.700 120.200 0.120 0.000 2.372 540 E HA -0.056 4.290 4.350 -0.007 0.000 0.201 540 E C 1.852 178.473 176.600 0.035 0.000 0.938 540 E CA 0.786 57.232 56.400 0.078 0.000 0.944 540 E CB 0.029 29.762 29.700 0.055 0.000 0.937 540 E HN 0.827 nan 8.360 nan 0.000 0.495 541 S N -0.632 115.077 115.700 0.014 0.000 2.371 541 S HA 0.040 4.506 4.470 -0.007 0.000 0.224 541 S C 0.530 174.845 174.600 -0.475 0.000 1.029 541 S CA 0.717 58.801 58.200 -0.194 0.000 0.978 541 S CB -0.428 62.684 63.200 -0.147 0.000 0.833 541 S HN 0.477 nan 8.310 nan 0.000 0.466 542 Y N 2.606 123.042 120.300 0.226 0.000 2.787 542 Y HA 0.545 5.091 4.550 -0.006 0.000 0.352 542 Y C -2.968 173.125 175.900 0.322 0.000 1.027 542 Y CA -2.933 55.347 58.100 0.300 0.000 1.219 542 Y CB 0.782 39.500 38.460 0.431 0.000 1.110 542 Y HN 0.144 nan 8.280 nan 0.000 0.614 543 P HA -0.013 nan 4.420 nan 0.000 0.269 543 P C 1.090 178.516 177.300 0.210 0.000 1.209 543 P CA 0.230 63.465 63.100 0.224 0.000 0.776 543 P CB 1.534 33.319 31.700 0.142 0.000 0.876 544 S N 3.373 119.198 115.700 0.208 0.000 2.387 544 S HA -0.229 4.236 4.470 -0.007 0.000 0.230 544 S C 1.473 176.136 174.600 0.106 0.000 1.035 544 S CA 1.735 60.030 58.200 0.158 0.000 1.014 544 S CB -0.772 62.523 63.200 0.159 0.000 0.836 544 S HN 0.578 nan 8.310 nan 0.000 0.466 545 K N 0.235 120.706 120.400 0.118 0.000 2.362 545 K HA 0.037 4.352 4.320 -0.007 0.000 0.200 545 K C 1.001 177.713 176.600 0.186 0.000 1.046 545 K CA 1.553 57.922 56.287 0.138 0.000 0.952 545 K CB -0.552 32.018 32.500 0.117 0.000 0.753 545 K HN 0.470 nan 8.250 nan 0.000 0.466 546 N N 0.643 119.407 118.700 0.106 0.000 2.268 546 N HA 0.171 4.907 4.740 -0.007 0.000 0.204 546 N C -0.664 174.876 175.510 0.049 0.000 1.124 546 N CA -0.324 52.730 53.050 0.007 0.000 0.838 546 N CB 0.259 38.657 38.487 -0.148 0.000 0.994 546 N HN 0.052 nan 8.380 nan 0.000 0.489 547 L N 1.053 122.313 121.223 0.062 0.000 2.397 547 L HA 0.216 4.552 4.340 -0.007 0.000 0.271 547 L C 0.481 177.383 176.870 0.053 0.000 1.148 547 L CA -0.481 54.343 54.840 -0.027 0.000 0.825 547 L CB 0.837 42.816 42.059 -0.133 0.000 1.117 547 L HN -0.095 nan 8.230 nan 0.000 0.456 551 L N 2.099 123.259 121.223 -0.105 0.000 2.046 551 L HA 0.064 4.400 4.340 -0.007 0.000 0.208 551 L C 0.442 177.275 176.870 -0.061 0.000 1.077 551 L CA 2.019 56.816 54.840 -0.073 0.000 0.747 551 L CB -0.278 41.746 42.059 -0.059 0.000 0.896 551 L HN 0.787 nan 8.230 nan 0.000 0.432 552 N N 0.501 119.163 118.700 -0.063 0.000 2.841 552 N HA 0.284 5.020 4.740 -0.007 0.000 0.257 552 N C -2.560 172.916 175.510 -0.056 0.000 1.396 552 N CA -1.150 51.868 53.050 -0.052 0.000 0.823 552 N CB 0.511 38.971 38.487 -0.044 0.000 1.162 552 N HN 0.181 nan 8.380 nan 0.000 0.503 553 P HA 0.017 nan 4.420 nan 0.000 0.269 553 P C 0.610 177.878 177.300 -0.052 0.000 1.209 553 P CA -0.192 62.872 63.100 -0.061 0.000 0.776 553 P CB 1.526 33.190 31.700 -0.061 0.000 0.876 554 L N 0.359 121.550 121.223 -0.052 0.000 2.131 554 L HA -0.012 4.324 4.340 -0.007 0.000 0.206 554 L C 1.330 178.173 176.870 -0.046 0.000 1.087 554 L CA 1.227 56.039 54.840 -0.046 0.000 0.767 554 L CB -0.342 41.691 42.059 -0.043 0.000 0.917 554 L HN 0.627 nan 8.230 nan 0.000 0.441 555 S N -3.313 112.355 115.700 -0.053 0.000 2.655 555 S HA 0.451 4.917 4.470 -0.007 0.000 0.266 555 S C 0.304 174.863 174.600 -0.068 0.000 1.149 555 S CA -0.255 57.911 58.200 -0.056 0.000 0.818 555 S CB 1.330 64.497 63.200 -0.056 0.000 1.130 555 S HN -0.043 nan 8.310 nan 0.000 0.476 556 A N 0.338 123.115 122.820 -0.073 0.000 2.076 556 A HA -0.017 4.298 4.320 -0.007 0.000 0.220 556 A C 1.207 178.717 177.584 -0.123 0.000 1.160 556 A CA 1.964 53.948 52.037 -0.089 0.000 0.653 556 A CB -0.935 18.014 19.000 -0.085 0.000 0.801 556 A HN 0.751 nan 8.150 nan 0.000 0.455 557 D N -1.166 119.160 120.400 -0.123 0.000 2.339 557 D HA 0.213 4.848 4.640 -0.007 0.000 0.217 557 D C 0.035 176.258 176.300 -0.129 0.000 1.050 557 D CA 0.472 54.373 54.000 -0.164 0.000 0.856 557 D CB 0.341 41.058 40.800 -0.138 0.000 0.922 557 D HN 0.373 nan 8.370 nan 0.000 0.518 558 L N 1.258 122.426 121.223 -0.092 0.000 2.475 558 L HA 0.293 4.629 4.340 -0.007 0.000 0.253 558 L C 0.243 177.074 176.870 -0.065 0.000 1.483 558 L CA -0.168 54.633 54.840 -0.066 0.000 0.869 558 L CB 0.480 42.508 42.059 -0.052 0.000 1.086 558 L HN -0.067 nan 8.230 nan 0.000 0.514 559 N N -0.662 117.997 118.700 -0.067 0.000 2.118 559 N HA 0.202 4.937 4.740 -0.007 0.000 0.226 559 N C 0.190 175.655 175.510 -0.075 0.000 1.305 559 N CA -0.474 52.533 53.050 -0.070 0.000 0.890 559 N CB 1.069 39.515 38.487 -0.069 0.000 1.118 559 N HN 0.404 nan 8.380 nan 0.000 0.511 563 Q N 0.355 120.261 119.800 0.177 0.000 2.373 563 Q HA 0.100 4.436 4.340 -0.007 0.000 0.210 563 Q C -0.250 175.708 176.000 -0.070 0.000 0.913 563 Q CA 1.079 56.947 55.803 0.108 0.000 0.911 563 Q CB 0.903 29.672 28.738 0.051 0.000 1.040 563 Q HN 0.615 nan 8.270 nan 0.000 0.521 564 T N -1.427 113.064 114.554 -0.105 0.000 2.903 564 T HA 0.349 4.695 4.350 -0.007 0.000 0.299 564 T C 0.593 175.178 174.700 -0.191 0.000 1.093 564 T CA -0.611 61.215 62.100 -0.457 0.000 1.002 564 T CB 1.078 69.349 68.868 -0.995 0.000 1.127 564 T HN 0.145 nan 8.240 nan 0.000 0.488 565 L N 3.349 124.473 121.223 -0.165 0.000 2.291 565 L HA 0.045 4.381 4.340 -0.007 0.000 0.214 565 L C 2.377 179.297 176.870 0.084 0.000 1.120 565 L CA 0.540 55.415 54.840 0.059 0.000 0.799 565 L CB -0.517 41.651 42.059 0.180 0.000 0.925 565 L HN 0.614 nan 8.230 nan 0.000 0.446 566 L N 0.194 121.235 121.223 -0.303 0.000 1.997 566 L HA -0.262 4.073 4.340 -0.007 0.000 0.216 566 L C 2.339 178.943 176.870 -0.443 0.000 1.074 566 L CA 2.177 56.636 54.840 -0.634 0.000 0.763 566 L CB -0.650 40.645 42.059 -1.274 0.000 0.890 566 L HN 0.016 nan 8.230 nan 0.000 0.434 567 F N 0.203 119.934 119.950 -0.365 0.000 2.171 567 F HA -0.000 4.523 4.527 -0.007 0.000 0.300 567 F C 2.552 178.107 175.800 -0.409 0.000 1.090 567 F CA 1.090 58.721 58.000 -0.614 0.000 1.293 567 F CB -1.758 36.919 39.000 -0.539 0.000 1.013 567 F HN 0.195 nan 8.300 nan 0.000 0.486 568 G N -0.069 108.727 108.800 -0.006 0.000 2.440 568 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.218 568 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.218 568 G C 2.080 176.782 174.900 -0.330 0.000 1.154 568 G CA 0.911 45.969 45.100 -0.069 0.000 0.767 568 G HN 0.525 nan 8.290 nan 0.000 0.552 569 G N 0.717 109.183 108.800 -0.558 0.000 2.422 569 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.218 569 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.218 569 G C 1.788 176.189 174.900 -0.831 0.000 1.146 569 G CA 0.672 44.974 45.100 -1.329 0.000 0.769 569 G HN 0.432 nan 8.290 nan 0.000 0.547 570 L N -0.036 120.846 121.223 -0.567 0.000 2.093 570 L HA -0.017 4.319 4.340 -0.007 0.000 0.208 570 L C 2.850 179.580 176.870 -0.234 0.000 1.085 570 L CA 1.071 55.633 54.840 -0.464 0.000 0.755 570 L CB -0.436 41.098 42.059 -0.874 0.000 0.904 570 L HN 0.278 nan 8.230 nan 0.000 0.435 571 E N -0.090 120.020 120.200 -0.150 0.000 2.058 571 E HA -0.195 4.150 4.350 -0.007 0.000 0.194 571 E C 2.323 178.875 176.600 -0.079 0.000 0.997 571 E CA 1.610 58.022 56.400 0.020 0.000 0.801 571 E CB -0.073 29.671 29.700 0.074 0.000 0.746 571 E HN 0.341 nan 8.360 nan 0.000 0.450 572 S N 0.686 116.259 115.700 -0.211 0.000 2.368 572 S HA -0.139 4.327 4.470 -0.007 0.000 0.225 572 S C 2.036 176.584 174.600 -0.086 0.000 1.030 572 S CA 0.831 58.877 58.200 -0.257 0.000 0.999 572 S CB -0.175 62.701 63.200 -0.541 0.000 0.844 572 S HN 0.185 nan 8.310 nan 0.000 0.459 573 I N 1.669 122.217 120.570 -0.038 0.000 2.179 573 I HA -0.229 3.937 4.170 -0.007 0.000 0.242 573 I C 2.702 178.833 176.117 0.024 0.000 1.088 573 I CA 1.070 62.411 61.300 0.068 0.000 1.357 573 I CB -0.520 37.468 38.000 -0.021 0.000 1.051 573 I HN 0.264 nan 8.210 nan 0.000 0.409 574 A N 0.009 122.831 122.820 0.003 0.000 1.892 574 A HA -0.356 3.960 4.320 -0.007 0.000 0.218 574 A C 2.427 180.018 177.584 0.011 0.000 1.188 574 A CA 2.694 54.743 52.037 0.019 0.000 0.631 574 A CB -1.782 17.249 19.000 0.051 0.000 0.822 574 A HN 0.641 nan 8.150 nan 0.000 0.447 575 H N -1.557 117.512 119.070 -0.002 0.000 2.546 575 H HA 0.101 4.652 4.556 -0.007 0.000 0.277 575 H C 1.501 176.830 175.328 0.002 0.000 1.004 575 H CA 1.237 57.279 56.048 -0.010 0.000 1.231 575 H CB -0.625 29.117 29.762 -0.034 0.000 1.382 575 H HN 0.654 nan 8.280 nan 0.000 0.580 576 N N 0.095 118.814 118.700 0.032 0.000 2.279 576 N HA 0.426 5.161 4.740 -0.007 0.000 0.226 576 N C 0.429 175.962 175.510 0.039 0.000 1.126 576 N CA 0.424 53.514 53.050 0.067 0.000 0.846 576 N CB 0.613 39.225 38.487 0.208 0.000 1.050 576 N HN 0.776 nan 8.380 nan 0.000 0.502 577 A N 1.466 124.296 122.820 0.016 0.000 2.531 577 A HA 0.206 4.522 4.320 -0.007 0.000 0.236 577 A C 0.376 177.960 177.584 0.000 0.000 1.062 577 A CA -0.008 52.030 52.037 0.002 0.000 0.760 577 A CB 0.082 19.082 19.000 -0.000 0.000 0.995 577 A HN 0.519 nan 8.150 nan 0.000 0.501 578 N N 1.127 119.822 118.700 -0.008 0.000 2.774 578 N HA 0.397 5.132 4.740 -0.007 0.000 0.264 578 N C -0.301 175.203 175.510 -0.010 0.000 1.415 578 N CA -0.925 52.120 53.050 -0.007 0.000 0.815 578 N CB 1.384 39.865 38.487 -0.010 0.000 1.514 578 N HN 0.559 nan 8.380 nan 0.000 0.523 579 R N -0.724 119.771 120.500 -0.007 0.000 2.335 579 R HA 0.101 4.437 4.340 -0.007 0.000 0.210 579 R C 0.847 177.143 176.300 -0.007 0.000 0.892 579 R CA 0.143 56.239 56.100 -0.007 0.000 1.048 579 R CB 0.088 30.386 30.300 -0.004 0.000 1.067 579 R HN 0.738 nan 8.270 nan 0.000 0.524 580 K N 1.538 121.932 120.400 -0.009 0.000 2.285 580 K HA -0.011 4.304 4.320 -0.007 0.000 0.255 580 K C 0.321 176.912 176.600 -0.015 0.000 1.000 580 K CA 0.372 56.653 56.287 -0.011 0.000 0.887 580 K CB -0.081 32.411 32.500 -0.013 0.000 0.997 580 K HN 0.226 nan 8.250 nan 0.000 0.510 581 N N 0.366 119.057 118.700 -0.014 0.000 2.453 581 N HA 0.308 5.044 4.740 -0.007 0.000 0.270 581 N C -0.778 174.719 175.510 -0.022 0.000 1.195 581 N CA 0.125 53.166 53.050 -0.014 0.000 0.902 581 N CB 0.817 39.299 38.487 -0.007 0.000 1.186 581 N HN 0.739 nan 8.380 nan 0.000 0.510 582 A N 0.534 123.333 122.820 -0.035 0.000 2.337 582 A HA 0.375 4.691 4.320 -0.007 0.000 0.329 582 A C -0.317 177.218 177.584 -0.082 0.000 1.146 582 A CA -0.704 51.302 52.037 -0.052 0.000 0.800 582 A CB 1.258 20.226 19.000 -0.054 0.000 1.220 582 A HN 0.058 nan 8.150 nan 0.000 0.472 583 D N 1.315 121.658 120.400 -0.095 0.000 2.414 583 D HA 0.278 4.914 4.640 -0.007 0.000 0.242 583 D C -0.067 176.089 176.300 -0.239 0.000 1.129 583 D CA 0.588 54.504 54.000 -0.140 0.000 0.885 583 D CB 0.765 41.497 40.800 -0.114 0.000 1.198 583 D HN 0.399 nan 8.370 nan 0.000 0.437 584 L N 2.291 123.313 121.223 -0.334 0.000 2.305 584 L HA 0.297 4.633 4.340 -0.007 0.000 0.281 584 L C 0.672 177.121 176.870 -0.701 0.000 1.085 584 L CA -0.240 54.239 54.840 -0.603 0.000 0.813 584 L CB 0.608 42.201 42.059 -0.776 0.000 1.157 584 L HN 0.051 nan 8.230 nan 0.000 0.436 585 K N 4.286 124.198 120.400 -0.815 0.000 2.579 585 K HA 0.532 4.848 4.320 -0.007 0.000 0.250 585 K C -1.512 174.845 176.600 -0.405 0.000 0.952 585 K CA -0.534 55.238 56.287 -0.859 0.000 0.857 585 K CB 1.803 33.434 32.500 -1.449 0.000 1.123 585 K HN 0.173 nan 8.250 nan 0.000 0.433 586 F N 2.785 122.846 119.950 0.184 0.000 2.561 586 F HA 0.569 5.091 4.527 -0.008 0.000 0.321 586 F C -0.150 176.111 175.800 0.769 0.000 1.065 586 F CA -1.579 56.644 58.000 0.370 0.000 0.934 586 F CB 1.196 40.265 39.000 0.115 0.000 1.215 586 F HN 0.392 nan 8.300 nan 0.000 0.471 587 F N -0.362 119.964 119.950 0.626 0.000 2.613 587 F HA 0.801 5.324 4.527 -0.007 0.000 0.310 587 F C -1.303 174.660 175.800 0.272 0.000 1.085 587 F CA -0.970 57.257 58.000 0.377 0.000 0.945 587 F CB 2.128 41.127 39.000 -0.002 0.000 1.298 587 F HN 0.530 nan 8.300 nan 0.000 0.455 588 E N 2.332 122.708 120.200 0.294 0.000 2.304 588 E HA 0.437 4.783 4.350 -0.007 0.000 0.277 588 E C -2.226 174.331 176.600 -0.071 0.000 0.898 588 E CA -0.689 55.779 56.400 0.113 0.000 0.764 588 E CB 1.702 31.541 29.700 0.231 0.000 1.216 588 E HN 0.618 nan 8.360 nan 0.000 0.419 589 F N 2.194 122.142 119.950 -0.003 0.000 2.408 589 F HA 0.715 5.237 4.527 -0.008 0.000 0.344 589 F C 0.929 176.606 175.800 -0.205 0.000 1.112 589 F CA 0.279 58.136 58.000 -0.238 0.000 1.096 589 F CB 2.135 40.987 39.000 -0.247 0.000 1.129 589 F HN 0.520 nan 8.300 nan 0.000 0.486 590 G N 2.415 111.093 108.800 -0.203 0.000 2.632 590 G HA2 0.278 4.234 3.960 -0.007 0.000 0.292 590 G HA3 0.278 4.234 3.960 -0.007 0.000 0.292 590 G C -1.903 173.026 174.900 0.049 0.000 1.465 590 G CA -1.181 43.932 45.100 0.022 0.000 0.824 590 G HN 0.550 nan 8.290 nan 0.000 0.509 591 N N -0.890 117.939 118.700 0.215 0.000 2.530 591 N HA 0.513 5.249 4.740 -0.007 0.000 0.273 591 N C -0.291 175.174 175.510 -0.074 0.000 1.173 591 N CA 0.055 53.159 53.050 0.090 0.000 0.967 591 N CB 1.198 39.666 38.487 -0.031 0.000 1.109 591 N HN 0.529 nan 8.380 nan 0.000 0.453 592 C N 1.346 120.552 119.300 -0.157 0.000 2.630 592 C HA 0.572 5.027 4.460 -0.007 0.000 0.346 592 C C -0.957 173.770 174.990 -0.438 0.000 1.245 592 C CA -0.730 58.190 59.018 -0.163 0.000 1.804 592 C CB 0.226 27.941 27.740 -0.041 0.000 2.279 592 C HN 0.626 nan 8.230 nan 0.000 0.498 593 Y N -0.676 119.741 120.300 0.195 0.000 2.512 593 Y HA 0.575 5.121 4.550 -0.007 0.000 0.348 593 Y C -0.173 175.889 175.900 0.271 0.000 0.990 593 Y CA -0.538 57.690 58.100 0.214 0.000 1.033 593 Y CB 1.383 39.923 38.460 0.134 0.000 1.259 593 Y HN 0.806 nan 8.280 nan 0.000 0.461 594 H N 1.734 121.014 119.070 0.349 0.000 2.865 594 H HA 0.512 5.064 4.556 -0.007 0.000 0.362 594 H C -2.137 173.435 175.328 0.406 0.000 1.114 594 H CA -1.032 55.200 56.048 0.307 0.000 1.208 594 H CB 1.353 31.251 29.762 0.227 0.000 1.727 594 H HN 0.526 nan 8.280 nan 0.000 0.534 595 F N 4.769 124.609 119.950 -0.184 0.000 2.426 595 F HA 0.435 4.958 4.527 -0.006 0.000 0.348 595 F C -1.118 174.523 175.800 -0.266 0.000 1.124 595 F CA -0.523 57.452 58.000 -0.043 0.000 1.008 595 F CB 0.928 39.988 39.000 0.100 0.000 1.139 595 F HN 0.679 nan 8.300 nan 0.000 0.452 607 A N 0.517 123.346 122.820 0.015 0.000 3.082 607 A HA 0.610 4.926 4.320 -0.007 0.000 0.328 607 A C -1.961 175.632 177.584 0.015 0.000 1.089 607 A CA -0.591 51.467 52.037 0.036 0.000 0.802 607 A CB -0.022 19.016 19.000 0.063 0.000 1.138 607 A HN 0.182 nan 8.150 nan 0.000 0.474 608 P HA 0.016 nan 4.420 nan 0.000 0.231 608 P C -0.499 176.790 177.300 -0.018 0.000 1.168 608 P CA 0.777 63.802 63.100 -0.126 0.000 0.779 608 P CB 0.046 31.641 31.700 -0.174 0.000 0.844 609 Y N 1.217 121.669 120.300 0.253 0.000 2.328 609 Y HA 0.419 4.964 4.550 -0.007 0.000 0.337 609 Y C 1.187 177.229 175.900 0.236 0.000 1.008 609 Y CA -1.029 57.231 58.100 0.266 0.000 1.129 609 Y CB 1.125 39.712 38.460 0.211 0.000 1.185 609 Y HN -0.062 nan 8.280 nan 0.000 0.476 610 S N 2.091 118.052 115.700 0.434 0.000 2.667 610 S HA 0.855 5.320 4.470 -0.007 0.000 0.292 610 S C -1.048 173.746 174.600 0.323 0.000 1.126 610 S CA -1.064 57.326 58.200 0.317 0.000 0.881 610 S CB 2.679 66.018 63.200 0.232 0.000 1.132 610 S HN 0.668 nan 8.310 nan 0.000 0.492 611 E N 0.234 120.554 120.200 0.201 0.000 2.367 611 E HA 0.702 5.047 4.350 -0.007 0.000 0.273 611 E C -1.807 174.818 176.600 0.042 0.000 0.903 611 E CA -0.887 55.533 56.400 0.033 0.000 0.764 611 E CB 1.933 31.626 29.700 -0.012 0.000 1.252 611 E HN 0.631 nan 8.360 nan 0.000 0.446 612 D N 0.563 120.977 120.400 0.024 0.000 2.570 612 D HA 0.215 4.851 4.640 -0.007 0.000 0.244 612 D C -1.616 174.789 176.300 0.174 0.000 1.178 612 D CA -0.486 53.572 54.000 0.096 0.000 0.881 612 D CB 1.695 42.555 40.800 0.100 0.000 1.453 612 D HN 0.390 nan 8.370 nan 0.000 0.447 613 Y N 0.922 121.205 120.300 -0.028 0.000 2.352 613 Y HA 0.317 4.863 4.550 -0.008 0.000 0.339 613 Y C -0.488 175.376 175.900 -0.060 0.000 0.992 613 Y CA -0.101 58.029 58.100 0.049 0.000 1.100 613 Y CB 0.965 39.490 38.460 0.109 0.000 1.192 613 Y HN 0.252 nan 8.280 nan 0.000 0.458 614 H N 5.422 124.360 119.070 -0.220 0.000 2.747 614 H HA 0.439 4.991 4.556 -0.008 0.000 0.371 614 H C -1.618 173.507 175.328 -0.340 0.000 1.161 614 H CA -1.004 54.961 56.048 -0.138 0.000 1.167 614 H CB 2.698 32.420 29.762 -0.067 0.000 1.732 614 H HN 0.573 nan 8.280 nan 0.000 0.544 615 L N 1.439 122.579 121.223 -0.138 0.000 2.298 615 L HA 0.526 4.862 4.340 -0.007 0.000 0.284 615 L C -0.024 176.667 176.870 -0.299 0.000 1.013 615 L CA -0.153 54.425 54.840 -0.436 0.000 0.824 615 L CB 1.136 42.885 42.059 -0.518 0.000 1.221 615 L HN 0.737 nan 8.230 nan 0.000 0.418 616 G N 5.791 114.404 108.800 -0.312 0.000 2.400 616 G HA2 0.648 4.603 3.960 -0.007 0.000 0.333 616 G HA3 0.648 4.603 3.960 -0.007 0.000 0.333 616 G C -1.351 173.237 174.900 -0.521 0.000 1.143 616 G CA -0.638 44.133 45.100 -0.550 0.000 0.914 616 G HN 0.620 nan 8.290 nan 0.000 0.480 617 L N 0.980 121.815 121.223 -0.646 0.000 2.386 617 L HA 0.580 4.916 4.340 -0.007 0.000 0.271 617 L C -0.894 175.867 176.870 -0.182 0.000 0.993 617 L CA -0.902 53.841 54.840 -0.162 0.000 0.819 617 L CB 2.448 44.434 42.059 -0.121 0.000 1.294 617 L HN 0.429 nan 8.230 nan 0.000 0.414 618 W N 2.869 124.358 121.300 0.315 0.000 2.683 618 W HA 0.631 5.287 4.660 -0.006 0.000 0.329 618 W C -1.251 175.306 176.519 0.064 0.000 1.037 618 W CA -0.665 56.818 57.345 0.231 0.000 1.232 618 W CB 2.493 32.081 29.460 0.212 0.000 1.390 618 W HN 0.089 nan 8.180 nan 0.000 0.465 619 V N 2.331 122.376 119.914 0.219 0.000 2.531 619 V HA 0.281 4.397 4.120 -0.007 0.000 0.301 619 V C 0.394 176.438 176.094 -0.082 0.000 1.034 619 V CA -0.633 61.678 62.300 0.018 0.000 0.865 619 V CB 1.889 33.791 31.823 0.131 0.000 0.995 619 V HN 0.570 nan 8.190 nan 0.000 0.424 620 T N 2.036 116.485 114.554 -0.175 0.000 2.899 620 T HA 0.791 5.137 4.350 -0.007 0.000 0.284 620 T C 0.469 175.079 174.700 -0.150 0.000 1.004 620 T CA 0.251 62.214 62.100 -0.229 0.000 1.043 620 T CB 1.965 70.718 68.868 -0.192 0.000 1.013 620 T HN 0.892 nan 8.240 nan 0.000 0.518 621 G N 1.143 109.835 108.800 -0.179 0.000 3.264 621 G HA2 0.580 4.535 3.960 -0.007 0.000 0.168 621 G HA3 0.580 4.535 3.960 -0.007 0.000 0.168 621 G C -0.392 174.517 174.900 0.016 0.000 1.145 621 G CA -1.029 44.097 45.100 0.044 0.000 0.855 621 G HN 1.054 nan 8.290 nan 0.000 0.629 625 S N 2.374 118.091 115.700 0.028 0.000 2.656 625 S HA 0.615 5.081 4.470 -0.007 0.000 0.273 625 S C -0.392 174.229 174.600 0.036 0.000 1.168 625 S CA -0.166 58.053 58.200 0.032 0.000 0.817 625 S CB 2.122 65.343 63.200 0.035 0.000 1.146 625 S HN 1.131 nan 8.310 nan 0.000 0.475 626 N N 0.424 119.150 118.700 0.043 0.000 2.273 626 N HA 0.211 4.946 4.740 -0.007 0.000 0.231 626 N C 0.051 175.606 175.510 0.076 0.000 1.134 626 N CA -0.104 52.978 53.050 0.052 0.000 0.856 626 N CB 0.440 38.957 38.487 0.051 0.000 1.068 626 N HN 0.589 nan 8.380 nan 0.000 0.510 627 S N -0.536 115.210 115.700 0.076 0.000 2.617 627 S HA 0.169 4.635 4.470 -0.007 0.000 0.269 627 S C -0.138 174.552 174.600 0.149 0.000 1.292 627 S CA -0.888 57.380 58.200 0.115 0.000 1.010 627 S CB 0.618 63.875 63.200 0.094 0.000 0.944 627 S HN 0.399 nan 8.310 nan 0.000 0.536 628 W N 3.613 124.924 121.300 0.019 0.000 2.193 628 W HA 0.398 5.053 4.660 -0.007 0.000 0.338 628 W C 0.274 176.806 176.519 0.020 0.000 1.310 628 W CA 0.811 58.167 57.345 0.019 0.000 1.243 628 W CB -0.204 29.265 29.460 0.015 0.000 1.165 628 W HN 1.310 nan 8.180 nan 0.000 0.566 634 N N 1.428 120.083 118.700 -0.075 0.000 2.043 634 N HA -0.197 4.538 4.740 -0.007 0.000 0.193 634 N C 1.877 177.337 175.510 -0.082 0.000 1.037 634 N CA 2.224 55.232 53.050 -0.070 0.000 0.851 634 N CB -1.074 37.377 38.487 -0.060 0.000 1.027 634 N HN 0.101 nan 8.380 nan 0.000 0.422 635 T N -0.601 113.898 114.554 -0.092 0.000 2.915 635 T HA -0.073 4.273 4.350 -0.007 0.000 0.269 635 T C 2.031 176.635 174.700 -0.159 0.000 1.071 635 T CA 1.837 63.878 62.100 -0.099 0.000 1.132 635 T CB -0.585 68.237 68.868 -0.076 0.000 0.878 635 T HN 0.484 nan 8.240 nan 0.000 0.479 636 S N 0.669 116.225 115.700 -0.241 0.000 2.368 636 S HA -0.038 4.428 4.470 -0.007 0.000 0.224 636 S C 2.100 176.469 174.600 -0.386 0.000 1.029 636 S CA 1.155 59.047 58.200 -0.513 0.000 0.988 636 S CB -0.424 62.251 63.200 -0.875 0.000 0.838 636 S HN 0.425 nan 8.310 nan 0.000 0.462 637 V N 0.909 120.713 119.914 -0.184 0.000 2.490 637 V HA -0.199 3.917 4.120 -0.007 0.000 0.250 637 V C 2.601 178.710 176.094 0.024 0.000 1.061 637 V CA 2.262 64.552 62.300 -0.017 0.000 1.064 637 V CB -1.641 30.183 31.823 0.001 0.000 0.670 637 V HN 0.771 nan 8.190 nan 0.000 0.461 638 Y N 0.329 120.601 120.300 -0.047 0.000 2.263 638 Y HA -0.191 4.354 4.550 -0.007 0.000 0.292 638 Y C 2.478 178.316 175.900 -0.103 0.000 1.130 638 Y CA 2.027 60.095 58.100 -0.054 0.000 1.179 638 Y CB -0.433 37.992 38.460 -0.059 0.000 0.998 638 Y HN 0.442 nan 8.280 nan 0.000 0.532 639 E N 0.122 120.247 120.200 -0.125 0.000 2.072 639 E HA -0.116 4.229 4.350 -0.007 0.000 0.190 639 E C 1.951 178.477 176.600 -0.124 0.000 0.982 639 E CA 1.337 57.655 56.400 -0.137 0.000 0.803 639 E CB -0.629 29.016 29.700 -0.090 0.000 0.755 639 E HN 0.514 nan 8.360 nan 0.000 0.453 640 L N 0.880 122.081 121.223 -0.037 0.000 2.109 640 L HA 0.022 4.357 4.340 -0.007 0.000 0.207 640 L C 2.207 178.936 176.870 -0.234 0.000 1.086 640 L CA 1.731 56.601 54.840 0.050 0.000 0.760 640 L CB -0.503 41.618 42.059 0.102 0.000 0.910 640 L HN 0.072 nan 8.230 nan 0.000 0.437 641 K N -0.588 119.636 120.400 -0.293 0.000 2.074 641 K HA -0.246 4.070 4.320 -0.007 0.000 0.209 641 K C 1.975 178.337 176.600 -0.397 0.000 1.048 641 K CA 1.522 57.539 56.287 -0.450 0.000 0.926 641 K CB -0.218 32.222 32.500 -0.100 0.000 0.713 641 K HN 0.480 nan 8.250 nan 0.000 0.444 642 A N 0.250 122.876 122.820 -0.323 0.000 1.877 642 A HA -0.173 4.142 4.320 -0.007 0.000 0.216 642 A C 1.894 179.268 177.584 -0.351 0.000 1.186 642 A CA 1.454 53.286 52.037 -0.340 0.000 0.620 642 A CB -0.845 17.922 19.000 -0.387 0.000 0.822 642 A HN 0.404 nan 8.150 nan 0.000 0.443 643 Y N -0.072 120.095 120.300 -0.222 0.000 2.181 643 Y HA -0.151 4.394 4.550 -0.008 0.000 0.288 643 Y C 2.591 178.254 175.900 -0.394 0.000 1.146 643 Y CA 1.262 59.219 58.100 -0.239 0.000 1.164 643 Y CB -0.856 37.516 38.460 -0.145 0.000 0.982 643 Y HN 0.092 nan 8.280 nan 0.000 0.515 644 V N 0.180 119.845 119.914 -0.414 0.000 2.358 644 V HA -0.289 3.827 4.120 -0.007 0.000 0.246 644 V C 2.292 177.883 176.094 -0.837 0.000 1.047 644 V CA 2.144 63.995 62.300 -0.750 0.000 1.035 644 V CB -0.648 30.544 31.823 -1.052 0.000 0.658 644 V HN 0.437 nan 8.190 nan 0.000 0.452 645 E N 0.565 120.447 120.200 -0.529 0.000 2.077 645 E HA -0.250 4.096 4.350 -0.007 0.000 0.193 645 E C 1.994 178.482 176.600 -0.187 0.000 0.989 645 E CA 1.630 57.852 56.400 -0.297 0.000 0.800 645 E CB -0.125 29.472 29.700 -0.171 0.000 0.746 645 E HN 0.578 nan 8.360 nan 0.000 0.452 646 N N 0.365 118.951 118.700 -0.190 0.000 2.331 646 N HA -0.064 4.672 4.740 -0.007 0.000 0.180 646 N C 1.897 177.353 175.510 -0.089 0.000 1.019 646 N CA 0.841 53.826 53.050 -0.108 0.000 0.881 646 N CB -0.067 38.365 38.487 -0.091 0.000 0.972 646 N HN 0.305 nan 8.380 nan 0.000 0.435 647 I N 0.343 120.817 120.570 -0.161 0.000 2.179 647 I HA -0.248 3.917 4.170 -0.007 0.000 0.242 647 I C 1.682 177.824 176.117 0.043 0.000 1.088 647 I CA 0.910 62.151 61.300 -0.098 0.000 1.357 647 I CB -0.249 37.644 38.000 -0.178 0.000 1.051 647 I HN -0.069 nan 8.210 nan 0.000 0.409 648 F N 1.522 121.417 119.950 -0.091 0.000 2.095 648 F HA -0.231 4.292 4.527 -0.006 0.000 0.298 648 F C 2.470 178.212 175.800 -0.096 0.000 1.104 648 F CA 1.292 59.231 58.000 -0.102 0.000 1.232 648 F CB -1.204 37.733 39.000 -0.106 0.000 0.987 648 F HN 0.005 nan 8.300 nan 0.000 0.475 649 K N -0.478 119.986 120.400 0.105 0.000 2.063 649 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 649 K C 2.246 178.855 176.600 0.015 0.000 1.048 649 K CA 1.229 57.533 56.287 0.028 0.000 0.928 649 K CB -0.216 32.284 32.500 -0.000 0.000 0.713 649 K HN -0.075 nan 8.250 nan 0.000 0.442 650 R N 1.596 122.109 120.500 0.022 0.000 2.120 650 R HA -0.039 4.296 4.340 -0.007 0.000 0.234 650 R C 1.613 177.926 176.300 0.021 0.000 1.123 650 R CA 1.300 57.414 56.100 0.023 0.000 0.975 650 R CB -0.510 29.809 30.300 0.032 0.000 0.866 650 R HN 0.202 nan 8.270 nan 0.000 0.446 651 L N -0.851 120.381 121.223 0.015 0.000 2.591 651 L HA 0.245 4.581 4.340 -0.007 0.000 0.228 651 L C 1.124 177.960 176.870 -0.057 0.000 1.133 651 L CA 0.466 55.282 54.840 -0.040 0.000 0.880 651 L CB -0.219 41.777 42.059 -0.105 0.000 1.033 651 L HN 0.446 nan 8.230 nan 0.000 0.450 652 G N 0.826 109.604 108.800 -0.036 0.000 2.168 652 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.257 652 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.257 652 G C 0.259 175.111 174.900 -0.079 0.000 0.997 652 G CA -0.084 44.986 45.100 -0.049 0.000 0.708 652 G HN 0.264 nan 8.290 nan 0.000 0.520 653 L N 0.638 121.804 121.223 -0.096 0.000 2.416 653 L HA 0.287 4.623 4.340 -0.007 0.000 0.272 653 L C 0.401 177.181 176.870 -0.150 0.000 1.161 653 L CA -0.313 54.431 54.840 -0.161 0.000 0.845 653 L CB 0.766 42.661 42.059 -0.274 0.000 1.119 653 L HN 0.241 nan 8.230 nan 0.000 0.464 654 D N 3.598 123.899 120.400 -0.164 0.000 2.393 654 D HA 0.076 4.712 4.640 -0.007 0.000 0.232 654 D C 0.909 177.074 176.300 -0.224 0.000 1.192 654 D CA -0.446 53.451 54.000 -0.171 0.000 0.882 654 D CB 0.995 41.727 40.800 -0.114 0.000 1.038 654 D HN 0.230 nan 8.370 nan 0.000 0.499 655 L N 3.579 124.618 121.223 -0.306 0.000 2.081 655 L HA -0.173 4.163 4.340 -0.007 0.000 0.212 655 L C 1.627 178.371 176.870 -0.210 0.000 1.080 655 L CA 1.755 56.434 54.840 -0.269 0.000 0.754 655 L CB -1.241 40.648 42.059 -0.284 0.000 0.893 655 L HN 0.653 nan 8.230 nan 0.000 0.433 656 H N -2.183 116.874 119.070 -0.023 0.000 2.555 656 H HA 0.010 4.561 4.556 -0.009 0.000 0.269 656 H C 2.147 177.455 175.328 -0.033 0.000 0.988 656 H CA 0.686 56.721 56.048 -0.022 0.000 1.178 656 H CB 0.042 29.793 29.762 -0.018 0.000 1.373 656 H HN 0.382 nan 8.280 nan 0.000 0.588 657 S N 0.573 116.273 115.700 0.001 0.000 2.562 657 S HA 0.043 4.509 4.470 -0.007 0.000 0.221 657 S C 0.562 175.134 174.600 -0.048 0.000 0.975 657 S CA -0.164 58.019 58.200 -0.028 0.000 0.918 657 S CB -0.204 62.959 63.200 -0.063 0.000 0.772 657 S HN 0.186 nan 8.310 nan 0.000 0.531 658 L N 1.644 122.836 121.223 -0.051 0.000 2.360 658 L HA 0.608 4.944 4.340 -0.007 0.000 0.271 658 L C -0.643 176.217 176.870 -0.018 0.000 1.057 658 L CA -1.028 53.776 54.840 -0.059 0.000 0.803 658 L CB 1.653 43.664 42.059 -0.081 0.000 1.207 658 L HN -0.048 nan 8.230 nan 0.000 0.445 659 V N 2.802 122.703 119.914 -0.022 0.000 2.448 659 V HA 0.382 4.497 4.120 -0.007 0.000 0.295 659 V C -0.162 175.927 176.094 -0.008 0.000 1.025 659 V CA -0.608 61.685 62.300 -0.012 0.000 0.859 659 V CB 2.005 33.816 31.823 -0.020 0.000 0.988 659 V HN 0.417 nan 8.190 nan 0.000 0.431 660 V N 4.194 124.106 119.914 -0.004 0.000 2.384 660 V HA 0.804 4.920 4.120 -0.007 0.000 0.287 660 V C 0.655 176.725 176.094 -0.040 0.000 1.020 660 V CA -0.197 62.095 62.300 -0.013 0.000 0.850 660 V CB 1.548 33.379 31.823 0.012 0.000 0.987 660 V HN 0.951 nan 8.190 nan 0.000 0.436 661 G N 3.290 112.049 108.800 -0.068 0.000 2.489 661 G HA2 0.456 4.412 3.960 -0.007 0.000 0.327 661 G HA3 0.456 4.412 3.960 -0.007 0.000 0.327 661 G C -0.725 174.110 174.900 -0.107 0.000 1.189 661 G CA -0.771 44.286 45.100 -0.071 0.000 0.962 661 G HN 0.592 nan 8.290 nan 0.000 0.486 662 N N -0.110 118.537 118.700 -0.087 0.000 2.508 662 N HA 0.495 5.230 4.740 -0.007 0.000 0.285 662 N C -1.170 174.284 175.510 -0.093 0.000 1.144 662 N CA -0.327 52.662 53.050 -0.102 0.000 0.978 662 N CB 2.199 40.643 38.487 -0.072 0.000 1.180 662 N HN 0.232 nan 8.380 nan 0.000 0.484 663 L N 0.538 121.697 121.223 -0.108 0.000 2.505 663 L HA 0.360 4.695 4.340 -0.007 0.000 0.259 663 L C -1.335 175.520 176.870 -0.025 0.000 0.952 663 L CA -0.322 54.478 54.840 -0.067 0.000 0.840 663 L CB 2.188 44.189 42.059 -0.096 0.000 1.358 663 L HN 0.512 nan 8.230 nan 0.000 0.409 664 S N 2.602 118.321 115.700 0.030 0.000 2.668 664 S HA 0.714 5.179 4.470 -0.007 0.000 0.277 664 S C -1.568 173.085 174.600 0.090 0.000 1.170 664 S CA -0.552 57.692 58.200 0.073 0.000 0.994 664 S CB 1.289 64.515 63.200 0.044 0.000 1.051 664 S HN 0.830 nan 8.310 nan 0.000 0.484 665 D N 2.210 122.687 120.400 0.129 0.000 2.921 665 D HA 0.273 4.909 4.640 -0.007 0.000 0.329 665 D C 0.188 176.538 176.300 0.083 0.000 1.293 665 D CA -0.432 53.627 54.000 0.098 0.000 0.964 665 D CB -0.441 40.420 40.800 0.102 0.000 1.435 665 D HN 0.386 nan 8.370 nan 0.000 0.548 666 D N -0.458 119.984 120.400 0.069 0.000 2.309 666 D HA -0.026 4.609 4.640 -0.007 0.000 0.212 666 D C 1.631 177.947 176.300 0.027 0.000 0.968 666 D CA 0.922 54.959 54.000 0.062 0.000 0.882 666 D CB -0.102 40.747 40.800 0.082 0.000 0.918 666 D HN 0.425 nan 8.370 nan 0.000 0.503 667 I N -1.503 119.046 120.570 -0.034 0.000 2.556 667 I HA 0.002 4.168 4.170 -0.007 0.000 0.251 667 I C 0.062 176.016 176.117 -0.272 0.000 1.105 667 I CA 0.317 61.479 61.300 -0.231 0.000 1.436 667 I CB 0.164 37.898 38.000 -0.443 0.000 1.139 667 I HN -0.129 nan 8.210 nan 0.000 0.438 668 Y N 0.496 120.837 120.300 0.068 0.000 2.360 668 Y HA 0.197 4.743 4.550 -0.007 0.000 0.337 668 Y C 1.533 177.461 175.900 0.047 0.000 1.039 668 Y CA -0.860 57.279 58.100 0.064 0.000 1.109 668 Y CB 1.324 39.817 38.460 0.054 0.000 1.201 668 Y HN -0.056 nan 8.280 nan 0.000 0.458 669 S N 0.030 115.855 115.700 0.208 0.000 2.371 669 S HA 0.030 4.496 4.470 -0.007 0.000 0.224 669 S C 0.417 175.080 174.600 0.105 0.000 1.029 669 S CA 0.760 59.036 58.200 0.126 0.000 0.978 669 S CB -0.108 63.150 63.200 0.097 0.000 0.833 669 S HN 0.597 nan 8.310 nan 0.000 0.466 670 T N 1.378 115.999 114.554 0.112 0.000 2.921 670 T HA 0.801 5.147 4.350 -0.007 0.000 0.297 670 T C -0.760 173.912 174.700 -0.047 0.000 1.013 670 T CA -0.208 61.908 62.100 0.027 0.000 0.990 670 T CB 1.793 70.665 68.868 0.007 0.000 1.023 670 T HN 0.588 nan 8.240 nan 0.000 0.447 671 A N 2.815 125.530 122.820 -0.175 0.000 2.609 671 A HA 0.888 5.203 4.320 -0.007 0.000 0.291 671 A C -1.941 175.367 177.584 -0.459 0.000 1.096 671 A CA -0.773 51.000 52.037 -0.440 0.000 0.684 671 A CB 1.261 19.822 19.000 -0.733 0.000 1.282 671 A HN 0.743 nan 8.150 nan 0.000 0.412 672 L N 1.089 121.865 121.223 -0.745 0.000 2.362 672 L HA 0.710 5.046 4.340 -0.007 0.000 0.271 672 L C 0.269 176.738 176.870 -0.669 0.000 1.002 672 L CA -0.694 53.731 54.840 -0.692 0.000 0.818 672 L CB 2.519 44.073 42.059 -0.841 0.000 1.298 672 L HN 0.938 nan 8.230 nan 0.000 0.420 673 T N -0.524 113.821 114.554 -0.348 0.000 2.895 673 T HA 0.724 5.070 4.350 -0.007 0.000 0.283 673 T C -0.500 174.146 174.700 -0.089 0.000 1.014 673 T CA -0.743 61.240 62.100 -0.195 0.000 1.037 673 T CB 1.994 70.796 68.868 -0.109 0.000 1.006 673 T HN 0.191 nan 8.240 nan 0.000 0.468 674 V N 3.582 123.504 119.914 0.014 0.000 2.487 674 V HA 0.552 4.667 4.120 -0.007 0.000 0.298 674 V C -0.444 175.660 176.094 0.016 0.000 1.028 674 V CA -0.867 61.476 62.300 0.071 0.000 0.860 674 V CB 1.359 33.328 31.823 0.243 0.000 0.991 674 V HN 0.977 nan 8.190 nan 0.000 0.427 675 N N 1.496 120.184 118.700 -0.020 0.000 2.357 675 N HA 0.486 5.222 4.740 -0.007 0.000 0.284 675 N C -0.357 175.116 175.510 -0.061 0.000 1.236 675 N CA -0.644 52.383 53.050 -0.038 0.000 0.774 675 N CB 2.604 41.073 38.487 -0.029 0.000 1.534 675 N HN 0.704 nan 8.380 nan 0.000 0.478 676 T N -1.709 112.805 114.554 -0.067 0.000 2.766 676 T HA 0.175 4.521 4.350 -0.007 0.000 0.295 676 T C 1.193 175.864 174.700 -0.050 0.000 1.024 676 T CA -0.154 61.904 62.100 -0.071 0.000 1.018 676 T CB 1.103 69.928 68.868 -0.072 0.000 1.002 676 T HN 0.388 nan 8.240 nan 0.000 0.532 677 K N 0.689 121.062 120.400 -0.046 0.000 2.211 677 K HA -0.026 4.290 4.320 -0.007 0.000 0.204 677 K C 2.373 178.956 176.600 -0.030 0.000 1.047 677 K CA 1.268 57.535 56.287 -0.033 0.000 0.935 677 K CB -0.648 31.835 32.500 -0.029 0.000 0.728 677 K HN 0.820 nan 8.250 nan 0.000 0.452 678 G N -0.300 108.480 108.800 -0.033 0.000 2.598 678 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.215 678 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.215 678 G C 0.892 175.777 174.900 -0.027 0.000 1.131 678 G CA 0.608 45.691 45.100 -0.029 0.000 0.785 678 G HN 0.428 nan 8.290 nan 0.000 0.539 679 G N -0.768 108.015 108.800 -0.029 0.000 2.159 679 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.227 679 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.227 679 G C 0.245 175.131 174.900 -0.025 0.000 0.986 679 G CA 0.290 45.375 45.100 -0.025 0.000 0.651 679 G HN 0.668 nan 8.290 nan 0.000 0.523 680 K N 0.438 120.820 120.400 -0.030 0.000 2.297 680 K HA 0.521 4.836 4.320 -0.007 0.000 0.286 680 K C 0.694 177.278 176.600 -0.026 0.000 1.053 680 K CA -0.849 55.421 56.287 -0.029 0.000 0.940 680 K CB 0.371 32.848 32.500 -0.038 0.000 1.019 680 K HN 0.141 nan 8.250 nan 0.000 0.475 681 R N 4.212 124.707 120.500 -0.009 0.000 2.401 681 R HA 0.086 4.421 4.340 -0.007 0.000 0.299 681 R C 0.238 176.545 176.300 0.011 0.000 1.064 681 R CA 0.497 56.602 56.100 0.009 0.000 1.000 681 R CB 0.240 30.560 30.300 0.033 0.000 0.973 681 R HN 0.760 nan 8.270 nan 0.000 0.438 682 L N 2.148 123.378 121.223 0.013 0.000 2.577 682 L HA 0.500 4.836 4.340 -0.007 0.000 0.225 682 L C 0.297 177.236 176.870 0.114 0.000 1.053 682 L CA 0.302 55.148 54.840 0.010 0.000 0.866 682 L CB 0.320 42.321 42.059 -0.097 0.000 1.132 682 L HN 0.704 nan 8.230 nan 0.000 0.486 683 A N -0.702 122.214 122.820 0.160 0.000 2.604 683 A HA 0.737 5.053 4.320 -0.007 0.000 0.295 683 A C -0.999 176.678 177.584 0.154 0.000 1.067 683 A CA -0.297 51.875 52.037 0.224 0.000 0.683 683 A CB 1.567 20.819 19.000 0.419 0.000 1.281 683 A HN -0.104 nan 8.150 nan 0.000 0.407 684 T N 1.456 116.082 114.554 0.120 0.000 2.952 684 T HA 0.751 5.097 4.350 -0.007 0.000 0.305 684 T C -1.196 173.475 174.700 -0.048 0.000 1.064 684 T CA -0.164 61.913 62.100 -0.038 0.000 1.008 684 T CB 0.798 69.697 68.868 0.052 0.000 1.078 684 T HN 1.382 nan 8.240 nan 0.000 0.459 685 F N -0.369 119.371 119.950 -0.350 0.000 2.665 685 F HA 0.904 5.427 4.527 -0.007 0.000 0.308 685 F C -0.124 175.399 175.800 -0.461 0.000 1.112 685 F CA -0.756 57.034 58.000 -0.350 0.000 0.972 685 F CB 1.132 40.001 39.000 -0.218 0.000 1.295 685 F HN 0.952 nan 8.300 nan 0.000 0.440 686 G N 0.596 109.329 108.800 -0.111 0.000 2.335 686 G HA2 0.451 4.406 3.960 -0.007 0.000 0.291 686 G HA3 0.451 4.406 3.960 -0.007 0.000 0.291 686 G C -2.330 172.802 174.900 0.387 0.000 1.261 686 G CA -0.528 44.551 45.100 -0.035 0.000 0.871 686 G HN 0.804 nan 8.290 nan 0.000 0.491 687 V N 0.890 121.030 119.914 0.376 0.000 2.432 687 V HA 0.444 4.559 4.120 -0.007 0.000 0.275 687 V C 0.721 177.053 176.094 0.397 0.000 1.043 687 V CA -0.556 62.009 62.300 0.441 0.000 0.925 687 V CB 1.143 33.152 31.823 0.310 0.000 0.985 687 V HN 0.599 nan 8.190 nan 0.000 0.466 688 V N 4.871 124.952 119.914 0.279 0.000 2.637 688 V HA 0.124 4.240 4.120 -0.007 0.000 0.296 688 V C 1.081 177.222 176.094 0.080 0.000 1.046 688 V CA -0.117 62.244 62.300 0.102 0.000 1.066 688 V CB 1.401 33.221 31.823 -0.004 0.000 0.968 688 V HN 1.092 nan 8.190 nan 0.000 0.483 689 T N 2.250 116.830 114.554 0.044 0.000 2.946 689 T HA 0.059 4.405 4.350 -0.007 0.000 0.311 689 T C 0.978 175.705 174.700 0.044 0.000 1.063 689 T CA -0.350 61.782 62.100 0.053 0.000 1.139 689 T CB 0.508 69.403 68.868 0.045 0.000 0.994 689 T HN 0.576 nan 8.240 nan 0.000 0.547 690 K N 1.614 122.043 120.400 0.048 0.000 2.074 690 K HA -0.058 4.257 4.320 -0.007 0.000 0.209 690 K C 1.281 177.906 176.600 0.041 0.000 1.048 690 K CA 1.430 57.742 56.287 0.040 0.000 0.926 690 K CB -0.352 32.171 32.500 0.038 0.000 0.713 690 K HN 0.838 nan 8.250 nan 0.000 0.444 694 K N 2.182 122.622 120.400 0.067 0.000 2.026 694 K HA 0.019 4.334 4.320 -0.007 0.000 0.208 694 K C 1.872 178.489 176.600 0.029 0.000 1.048 694 K CA 2.096 58.407 56.287 0.041 0.000 0.929 694 K CB -0.274 32.242 32.500 0.027 0.000 0.713 694 K HN 0.321 nan 8.250 nan 0.000 0.439 695 A N -0.786 122.054 122.820 0.034 0.000 2.070 695 A HA -0.052 4.264 4.320 -0.007 0.000 0.220 695 A C 1.610 179.070 177.584 -0.206 0.000 1.159 695 A CA 1.188 53.182 52.037 -0.072 0.000 0.656 695 A CB -0.617 18.339 19.000 -0.073 0.000 0.800 695 A HN 0.388 nan 8.150 nan 0.000 0.453 696 F N -0.469 119.443 119.950 -0.064 0.000 2.664 696 F HA 0.166 4.689 4.527 -0.007 0.000 0.303 696 F C 0.036 175.806 175.800 -0.050 0.000 1.092 696 F CA 0.059 58.014 58.000 -0.074 0.000 1.305 696 F CB 0.470 39.408 39.000 -0.103 0.000 1.054 696 F HN 0.145 nan 8.300 nan 0.000 0.565 697 D N 0.294 120.736 120.400 0.068 0.000 2.800 697 D HA -0.142 4.494 4.640 -0.007 0.000 0.232 697 D C -0.639 175.689 176.300 0.047 0.000 1.137 697 D CA 0.394 54.417 54.000 0.037 0.000 0.718 697 D CB -1.546 39.264 40.800 0.016 0.000 1.084 697 D HN -0.031 nan 8.370 nan 0.000 0.432 698 V N 0.923 120.872 119.914 0.059 0.000 2.370 698 V HA 0.187 4.302 4.120 -0.007 0.000 0.283 698 V C 1.114 177.214 176.094 0.010 0.000 1.023 698 V CA -0.482 61.834 62.300 0.028 0.000 0.857 698 V CB 1.915 33.749 31.823 0.020 0.000 0.985 698 V HN -0.064 nan 8.190 nan 0.000 0.443 699 D N 2.188 122.586 120.400 -0.003 0.000 2.354 699 D HA 0.091 4.727 4.640 -0.007 0.000 0.209 699 D C 0.435 176.726 176.300 -0.014 0.000 1.015 699 D CA 0.610 54.607 54.000 -0.005 0.000 0.867 699 D CB 0.478 41.275 40.800 -0.005 0.000 0.933 699 D HN 0.504 nan 8.370 nan 0.000 0.520 700 N N 0.948 119.628 118.700 -0.033 0.000 2.362 700 N HA 0.173 4.909 4.740 -0.007 0.000 0.299 700 N C -0.269 175.190 175.510 -0.086 0.000 1.170 700 N CA -0.462 52.556 53.050 -0.053 0.000 0.825 700 N CB 2.237 40.681 38.487 -0.071 0.000 1.299 700 N HN -0.065 nan 8.380 nan 0.000 0.502 701 E N 0.490 120.627 120.200 -0.105 0.000 2.398 701 E HA 0.195 4.540 4.350 -0.007 0.000 0.263 701 E C -0.655 175.680 176.600 -0.442 0.000 1.046 701 E CA 0.002 56.287 56.400 -0.190 0.000 0.908 701 E CB 1.011 30.652 29.700 -0.097 0.000 0.963 701 E HN 0.153 nan 8.360 nan 0.000 0.431 702 V N 3.287 122.931 119.914 -0.450 0.000 2.531 702 V HA 0.255 4.370 4.120 -0.007 0.000 0.301 702 V C -1.203 174.674 176.094 -0.360 0.000 1.034 702 V CA -0.802 61.254 62.300 -0.407 0.000 0.865 702 V CB 0.801 32.574 31.823 -0.083 0.000 0.995 702 V HN 0.534 nan 8.190 nan 0.000 0.424 703 Y N 4.340 124.747 120.300 0.179 0.000 2.335 703 Y HA 0.665 5.210 4.550 -0.007 0.000 0.338 703 Y C -0.609 175.438 175.900 0.245 0.000 0.977 703 Y CA -0.806 57.417 58.100 0.206 0.000 1.114 703 Y CB 1.627 40.181 38.460 0.157 0.000 1.182 703 Y HN 0.671 nan 8.280 nan 0.000 0.463 704 Y N 2.568 123.012 120.300 0.240 0.000 2.425 704 Y HA 0.811 5.357 4.550 -0.007 0.000 0.344 704 Y C -1.358 174.602 175.900 0.100 0.000 0.969 704 Y CA -1.413 56.696 58.100 0.015 0.000 1.052 704 Y CB 1.499 39.917 38.460 -0.071 0.000 1.215 704 Y HN 0.697 nan 8.280 nan 0.000 0.451 705 A N 4.429 126.791 122.820 -0.764 0.000 2.355 705 A HA 0.566 4.882 4.320 -0.007 0.000 0.317 705 A C -1.821 175.180 177.584 -0.972 0.000 1.094 705 A CA -0.621 51.053 52.037 -0.605 0.000 0.764 705 A CB 1.140 19.956 19.000 -0.307 0.000 1.230 705 A HN 0.681 nan 8.150 nan 0.000 0.448 706 D N 2.158 122.229 120.400 -0.548 0.000 2.471 706 D HA 0.532 5.168 4.640 -0.007 0.000 0.245 706 D C -1.512 174.776 176.300 -0.020 0.000 1.116 706 D CA -0.172 53.651 54.000 -0.296 0.000 0.853 706 D CB 0.957 41.701 40.800 -0.092 0.000 1.123 706 D HN 0.175 nan 8.370 nan 0.000 0.540 707 L N 3.696 124.927 121.223 0.013 0.000 2.307 707 L HA 0.384 4.719 4.340 -0.007 0.000 0.284 707 L C 0.528 177.492 176.870 0.158 0.000 1.023 707 L CA -0.582 54.331 54.840 0.123 0.000 0.810 707 L CB 1.363 43.506 42.059 0.140 0.000 1.231 707 L HN 0.310 nan 8.230 nan 0.000 0.423 708 N N 3.539 122.309 118.700 0.117 0.000 2.605 708 N HA -0.076 4.660 4.740 -0.007 0.000 0.258 708 N C 0.883 176.419 175.510 0.044 0.000 1.156 708 N CA -0.078 52.959 53.050 -0.021 0.000 1.008 708 N CB 0.515 38.999 38.487 -0.005 0.000 1.354 708 N HN 0.779 nan 8.380 nan 0.000 0.509 709 W N 3.314 124.573 121.300 -0.068 0.000 2.318 709 W HA -0.352 4.305 4.660 -0.005 0.000 0.313 709 W C 1.987 178.554 176.519 0.080 0.000 1.221 709 W CA 2.672 60.061 57.345 0.073 0.000 1.266 709 W CB 0.053 29.641 29.460 0.212 0.000 1.150 709 W HN 0.455 nan 8.180 nan 0.000 0.496 710 K N 0.808 121.336 120.400 0.214 0.000 2.063 710 K HA -0.231 4.085 4.320 -0.007 0.000 0.208 710 K C 1.523 178.091 176.600 -0.053 0.000 1.048 710 K CA 1.943 58.283 56.287 0.089 0.000 0.928 710 K CB -1.100 31.463 32.500 0.105 0.000 0.713 710 K HN 0.341 nan 8.250 nan 0.000 0.442 711 E N 0.102 120.264 120.200 -0.063 0.000 2.268 711 E HA 0.042 4.388 4.350 -0.007 0.000 0.195 711 E C 0.938 177.442 176.600 -0.159 0.000 0.995 711 E CA 0.212 56.557 56.400 -0.092 0.000 0.836 711 E CB -0.381 29.278 29.700 -0.067 0.000 0.763 711 E HN 0.628 nan 8.360 nan 0.000 0.491 712 L N 0.000 121.081 121.223 -0.237 0.000 2.949 712 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 712 L CA 0.000 54.640 54.840 -0.334 0.000 0.813 712 L CB 0.000 41.799 42.059 -0.433 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502