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 3bze_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.354 174.600 -0.410 0.000 1.055 2 S CA 0.000 58.028 58.200 -0.287 0.000 1.107 2 S CB 0.000 63.095 63.200 -0.175 0.000 0.593 3 H N 1.704 120.778 119.070 0.007 0.000 2.731 3 H HA 0.809 5.363 4.556 -0.003 0.000 0.368 3 H C -0.056 175.292 175.328 0.034 0.000 1.168 3 H CA -0.417 55.644 56.048 0.022 0.000 1.181 3 H CB 2.033 31.808 29.762 0.021 0.000 1.743 3 H HN 0.736 nan 8.280 nan 0.000 0.547 4 S N 0.953 116.766 115.700 0.188 0.000 2.595 4 S HA 0.572 5.040 4.470 -0.004 0.000 0.281 4 S C -0.935 173.734 174.600 0.115 0.000 1.117 4 S CA -0.964 57.316 58.200 0.134 0.000 0.873 4 S CB 2.115 65.390 63.200 0.125 0.000 1.108 4 S HN 0.476 nan 8.310 nan 0.000 0.477 5 L N 1.731 123.004 121.223 0.083 0.000 2.492 5 L HA 0.562 4.900 4.340 -0.004 0.000 0.259 5 L C -0.833 175.997 176.870 -0.066 0.000 1.229 5 L CA -0.268 54.593 54.840 0.035 0.000 0.903 5 L CB 0.770 42.903 42.059 0.124 0.000 1.114 5 L HN 0.912 nan 8.230 nan 0.000 0.494 6 K N 1.545 121.831 120.400 -0.189 0.000 2.281 6 K HA 0.543 4.861 4.320 -0.004 0.000 0.242 6 K C -1.591 174.536 176.600 -0.788 0.000 0.971 6 K CA -0.660 55.421 56.287 -0.342 0.000 0.834 6 K CB 1.902 34.312 32.500 -0.149 0.000 1.181 6 K HN 0.331 nan 8.250 nan 0.000 0.435 7 Y N 0.211 120.059 120.300 -0.754 0.000 2.567 7 Y HA 0.468 5.016 4.550 -0.003 0.000 0.333 7 Y C -0.631 174.627 175.900 -1.070 0.000 1.106 7 Y CA -0.950 56.589 58.100 -0.935 0.000 1.157 7 Y CB 2.143 40.122 38.460 -0.801 0.000 1.277 7 Y HN 0.413 nan 8.280 nan 0.000 0.490 8 F N 2.007 121.725 119.950 -0.385 0.000 2.646 8 F HA 0.290 4.814 4.527 -0.004 0.000 0.364 8 F C -0.521 175.092 175.800 -0.311 0.000 1.137 8 F CA -1.063 56.746 58.000 -0.318 0.000 1.085 8 F CB 0.664 39.613 39.000 -0.085 0.000 1.331 8 F HN 0.421 nan 8.300 nan 0.000 0.472 9 H N 2.023 121.168 119.070 0.124 0.000 2.580 9 H HA 0.386 4.940 4.556 -0.004 0.000 0.322 9 H C -0.351 175.011 175.328 0.057 0.000 1.082 9 H CA -0.242 55.814 56.048 0.014 0.000 1.383 9 H CB 1.569 31.468 29.762 0.228 0.000 1.450 9 H HN 0.400 nan 8.280 nan 0.000 0.505 10 T N 2.043 116.542 114.554 -0.091 0.000 2.928 10 T HA 0.256 4.604 4.350 -0.004 0.000 0.296 10 T C -0.204 174.455 174.700 -0.069 0.000 1.000 10 T CA -0.718 61.389 62.100 0.012 0.000 0.989 10 T CB 1.817 70.693 68.868 0.015 0.000 1.005 10 T HN 0.497 nan 8.240 nan 0.000 0.442 11 S N 2.449 118.268 115.700 0.198 0.000 2.605 11 S HA 0.692 5.160 4.470 -0.004 0.000 0.308 11 S C -0.958 173.775 174.600 0.222 0.000 1.113 11 S CA -0.514 57.864 58.200 0.297 0.000 1.049 11 S CB 0.627 64.191 63.200 0.607 0.000 1.001 11 S HN 0.495 nan 8.310 nan 0.000 0.480 12 V N 4.966 124.983 119.914 0.172 0.000 2.444 12 V HA 0.497 4.615 4.120 -0.004 0.000 0.294 12 V C 0.237 176.407 176.094 0.127 0.000 1.022 12 V CA -0.901 61.475 62.300 0.126 0.000 0.850 12 V CB 1.659 33.530 31.823 0.080 0.000 0.992 12 V HN 0.990 nan 8.190 nan 0.000 0.426 13 S N 4.978 120.755 115.700 0.129 0.000 2.549 13 S HA 0.497 4.965 4.470 -0.004 0.000 0.279 13 S C -0.014 174.639 174.600 0.089 0.000 1.321 13 S CA -0.648 57.620 58.200 0.114 0.000 1.054 13 S CB 0.396 63.671 63.200 0.126 0.000 0.899 13 S HN 0.755 nan 8.310 nan 0.000 0.497 14 R N 2.751 123.295 120.500 0.074 0.000 2.651 14 R HA 0.345 4.683 4.340 -0.004 0.000 0.282 14 R C -2.543 173.786 176.300 0.047 0.000 1.565 14 R CA -1.836 54.298 56.100 0.057 0.000 1.661 14 R CB 0.296 30.628 30.300 0.053 0.000 1.189 14 R HN 0.366 nan 8.270 nan 0.000 0.621 15 P HA -0.350 nan 4.420 nan 0.000 0.218 15 P C 1.536 178.853 177.300 0.029 0.000 1.132 15 P CA 2.337 65.460 63.100 0.038 0.000 0.968 15 P CB 0.103 31.826 31.700 0.039 0.000 0.783 16 G N -0.744 108.072 108.800 0.027 0.000 2.529 16 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.219 16 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.219 16 G C 1.300 176.213 174.900 0.021 0.000 1.177 16 G CA 1.099 46.212 45.100 0.021 0.000 0.773 16 G HN 0.207 nan 8.290 nan 0.000 0.573 17 R N 1.044 121.559 120.500 0.025 0.000 2.340 17 R HA 0.330 4.667 4.340 -0.004 0.000 0.215 17 R C 1.787 178.104 176.300 0.028 0.000 1.017 17 R CA 0.257 56.372 56.100 0.025 0.000 1.111 17 R CB -0.808 29.509 30.300 0.028 0.000 1.049 17 R HN 0.523 nan 8.270 nan 0.000 0.490 18 G N 1.120 109.936 108.800 0.027 0.000 2.602 18 G HA2 -0.461 3.497 3.960 -0.004 0.000 0.310 18 G HA3 -0.461 3.497 3.960 -0.004 0.000 0.310 18 G C -0.093 174.829 174.900 0.037 0.000 1.183 18 G CA 0.317 45.433 45.100 0.027 0.000 0.979 18 G HN 0.570 nan 8.290 nan 0.000 0.545 19 E N 3.933 124.155 120.200 0.037 0.000 2.760 19 E HA 0.156 4.504 4.350 -0.004 0.000 0.268 19 E C -1.715 174.929 176.600 0.074 0.000 0.935 19 E CA -0.055 56.375 56.400 0.050 0.000 0.960 19 E CB 0.323 30.051 29.700 0.048 0.000 0.931 19 E HN 0.428 nan 8.360 nan 0.000 0.483 20 P HA 0.025 nan 4.420 nan 0.000 0.274 20 P C -0.664 176.737 177.300 0.167 0.000 1.231 20 P CA -0.332 62.844 63.100 0.127 0.000 0.790 20 P CB 0.709 32.497 31.700 0.147 0.000 0.951 21 R N 2.416 123.012 120.500 0.160 0.000 2.449 21 R HA 0.226 4.563 4.340 -0.004 0.000 0.296 21 R C -1.077 175.377 176.300 0.256 0.000 1.047 21 R CA -0.146 56.059 56.100 0.175 0.000 1.018 21 R CB -1.024 29.346 30.300 0.117 0.000 0.962 21 R HN 0.510 nan 8.270 nan 0.000 0.428 22 F N 5.723 125.759 119.950 0.144 0.000 2.507 22 F HA 0.507 5.032 4.527 -0.004 0.000 0.328 22 F C -0.750 175.180 175.800 0.217 0.000 1.136 22 F CA -0.767 57.326 58.000 0.156 0.000 0.930 22 F CB 0.975 40.032 39.000 0.096 0.000 1.166 22 F HN 0.351 nan 8.300 nan 0.000 0.436 23 I N 4.154 124.502 120.570 -0.371 0.000 2.608 23 I HA 0.516 4.684 4.170 -0.004 0.000 0.295 23 I C -0.861 175.083 176.117 -0.288 0.000 1.049 23 I CA -0.668 60.561 61.300 -0.118 0.000 1.063 23 I CB 2.424 40.412 38.000 -0.019 0.000 1.248 23 I HN 0.441 nan 8.210 nan 0.000 0.424 24 S N 3.909 119.612 115.700 0.005 0.000 2.575 24 S HA 0.663 5.131 4.470 -0.004 0.000 0.278 24 S C -0.845 173.783 174.600 0.046 0.000 1.139 24 S CA -0.704 57.508 58.200 0.019 0.000 0.954 24 S CB 2.365 65.636 63.200 0.118 0.000 1.054 24 S HN 0.514 nan 8.310 nan 0.000 0.483 25 V N 0.215 120.150 119.914 0.036 0.000 2.709 25 V HA 1.044 5.162 4.120 -0.004 0.000 0.308 25 V C 0.016 176.134 176.094 0.041 0.000 1.062 25 V CA -0.539 61.770 62.300 0.016 0.000 0.901 25 V CB 1.413 33.286 31.823 0.083 0.000 1.003 25 V HN 0.917 nan 8.190 nan 0.000 0.425 26 G N 2.944 111.646 108.800 -0.165 0.000 2.400 26 G HA2 0.687 4.644 3.960 -0.004 0.000 0.333 26 G HA3 0.687 4.644 3.960 -0.004 0.000 0.333 26 G C -1.864 172.811 174.900 -0.374 0.000 1.143 26 G CA -0.662 44.254 45.100 -0.307 0.000 0.914 26 G HN 0.775 nan 8.290 nan 0.000 0.480 27 Y N 0.443 120.689 120.300 -0.090 0.000 2.373 27 Y HA 0.377 4.925 4.550 -0.004 0.000 0.336 27 Y C -0.199 175.795 175.900 0.158 0.000 0.979 27 Y CA -0.687 57.487 58.100 0.124 0.000 1.080 27 Y CB 2.854 41.282 38.460 -0.054 0.000 1.190 27 Y HN 0.340 nan 8.280 nan 0.000 0.446 28 V N 5.044 125.170 119.914 0.354 0.000 2.259 28 V HA 0.240 4.358 4.120 -0.004 0.000 0.267 28 V C -0.105 176.149 176.094 0.268 0.000 1.051 28 V CA -0.589 61.805 62.300 0.158 0.000 0.830 28 V CB -0.120 31.704 31.823 0.001 0.000 1.080 28 V HN 0.988 nan 8.190 nan 0.000 0.467 29 D N 3.263 123.811 120.400 0.246 0.000 4.100 29 D HA -0.231 4.407 4.640 -0.004 0.000 0.138 29 D C 0.501 176.991 176.300 0.316 0.000 0.819 29 D CA 1.780 55.921 54.000 0.235 0.000 1.117 29 D CB -0.397 40.546 40.800 0.239 0.000 0.537 29 D HN 0.614 nan 8.370 nan 0.000 0.539 30 D N 0.844 121.451 120.400 0.344 0.000 2.370 30 D HA 0.208 4.846 4.640 -0.004 0.000 0.230 30 D C -0.368 176.358 176.300 0.710 0.000 1.143 30 D CA 0.537 54.809 54.000 0.454 0.000 0.834 30 D CB 0.178 41.099 40.800 0.203 0.000 0.944 30 D HN 0.052 nan 8.370 nan 0.000 0.504 31 T N 0.500 115.429 114.554 0.625 0.000 2.840 31 T HA 0.200 4.548 4.350 -0.004 0.000 0.287 31 T C -0.244 174.646 174.700 0.317 0.000 0.991 31 T CA -0.669 61.725 62.100 0.490 0.000 0.964 31 T CB 2.450 71.593 68.868 0.457 0.000 0.954 31 T HN -0.074 nan 8.240 nan 0.000 0.438 32 Q N 2.522 122.334 119.800 0.020 0.000 2.304 32 Q HA 0.308 4.646 4.340 -0.004 0.000 0.260 32 Q C -0.180 175.789 176.000 -0.052 0.000 0.965 32 Q CA -0.229 55.347 55.803 -0.380 0.000 0.898 32 Q CB 0.327 28.764 28.738 -0.501 0.000 1.196 32 Q HN 0.816 nan 8.270 nan 0.000 0.402 33 F N 2.823 122.603 119.950 -0.284 0.000 2.784 33 F HA 0.325 4.850 4.527 -0.003 0.000 0.323 33 F C -0.389 175.263 175.800 -0.246 0.000 1.085 33 F CA -0.296 57.477 58.000 -0.379 0.000 1.196 33 F CB 0.198 38.832 39.000 -0.610 0.000 1.053 33 F HN 0.210 nan 8.300 nan 0.000 0.578 34 V N -0.138 119.328 119.914 -0.747 0.000 3.203 34 V HA 0.922 5.040 4.120 -0.004 0.000 0.305 34 V C -0.982 174.957 176.094 -0.259 0.000 1.361 34 V CA -0.892 61.161 62.300 -0.412 0.000 1.066 34 V CB 1.837 33.341 31.823 -0.531 0.000 1.085 34 V HN 0.708 nan 8.190 nan 0.000 0.456 35 R N 0.413 120.877 120.500 -0.061 0.000 2.829 35 R HA 0.800 5.138 4.340 -0.004 0.000 0.284 35 R C -2.368 174.024 176.300 0.153 0.000 1.006 35 R CA -0.502 55.605 56.100 0.012 0.000 0.844 35 R CB 1.082 31.371 30.300 -0.017 0.000 1.309 35 R HN 1.722 nan 8.270 nan 0.000 0.494 36 F N 1.325 121.279 119.950 0.007 0.000 2.615 36 F HA 0.580 5.105 4.527 -0.004 0.000 0.312 36 F C -2.026 173.815 175.800 0.067 0.000 1.119 36 F CA -0.860 57.170 58.000 0.051 0.000 0.979 36 F CB 2.534 41.584 39.000 0.083 0.000 1.266 36 F HN 0.686 nan 8.300 nan 0.000 0.444 37 D N 5.140 125.451 120.400 -0.149 0.000 2.319 37 D HA 0.120 4.758 4.640 -0.004 0.000 0.237 37 D C 0.133 176.364 176.300 -0.116 0.000 1.353 37 D CA -0.234 53.791 54.000 0.042 0.000 0.992 37 D CB 0.627 41.441 40.800 0.022 0.000 1.368 37 D HN 0.673 nan 8.370 nan 0.000 0.564 38 N N 2.207 120.953 118.700 0.077 0.000 2.493 38 N HA -0.195 4.543 4.740 -0.004 0.000 0.191 38 N C 0.300 175.817 175.510 0.011 0.000 1.041 38 N CA 0.967 54.042 53.050 0.043 0.000 0.904 38 N CB 0.020 38.658 38.487 0.252 0.000 0.948 38 N HN 0.244 nan 8.380 nan 0.000 0.446 39 D N -0.776 119.635 120.400 0.019 0.000 2.368 39 D HA 0.346 4.984 4.640 -0.004 0.000 0.218 39 D C -0.002 176.284 176.300 -0.022 0.000 1.112 39 D CA -0.005 54.000 54.000 0.009 0.000 0.834 39 D CB 0.393 41.213 40.800 0.033 0.000 0.953 39 D HN 0.483 nan 8.370 nan 0.000 0.505 40 A N 0.039 122.823 122.820 -0.060 0.000 2.269 40 A HA 0.696 5.014 4.320 -0.004 0.000 0.319 40 A C 1.519 179.054 177.584 -0.082 0.000 1.110 40 A CA -0.024 51.969 52.037 -0.073 0.000 0.847 40 A CB 0.914 19.854 19.000 -0.100 0.000 1.161 40 A HN 0.086 nan 8.150 nan 0.000 0.497 41 A N 0.218 122.996 122.820 -0.071 0.000 2.024 41 A HA 0.066 4.384 4.320 -0.004 0.000 0.220 41 A C 1.429 178.962 177.584 -0.086 0.000 1.164 41 A CA 2.103 54.100 52.037 -0.067 0.000 0.643 41 A CB -0.380 18.585 19.000 -0.058 0.000 0.806 41 A HN 1.143 nan 8.150 nan 0.000 0.451 42 S N 0.104 115.734 115.700 -0.115 0.000 2.577 42 S HA 0.509 4.977 4.470 -0.004 0.000 0.294 42 S C -2.799 171.668 174.600 -0.221 0.000 1.161 42 S CA -1.434 56.682 58.200 -0.141 0.000 1.143 42 S CB 0.651 63.770 63.200 -0.136 0.000 0.991 42 S HN 0.082 nan 8.310 nan 0.000 0.475 43 P HA 0.178 nan 4.420 nan 0.000 0.249 43 P C -0.568 176.423 177.300 -0.515 0.000 1.686 43 P CA 0.030 62.909 63.100 -0.369 0.000 0.873 43 P CB -0.415 31.181 31.700 -0.173 0.000 1.828 44 R N -1.771 118.411 120.500 -0.530 0.000 2.781 44 R HA 0.693 5.031 4.340 -0.004 0.000 0.269 44 R C -0.720 175.507 176.300 -0.122 0.000 1.025 44 R CA -1.361 54.576 56.100 -0.272 0.000 0.914 44 R CB 0.352 30.628 30.300 -0.040 0.000 1.236 44 R HN -0.199 nan 8.270 nan 0.000 0.465 45 M N 2.182 121.939 119.600 0.262 0.000 2.246 45 M HA 0.262 4.740 4.480 -0.004 0.000 0.350 45 M C -0.746 175.807 176.300 0.422 0.000 1.406 45 M CA -0.039 55.486 55.300 0.376 0.000 1.089 45 M CB 0.947 33.748 32.600 0.336 0.000 1.782 45 M HN 0.572 nan 8.290 nan 0.000 0.457 46 V N 3.593 123.698 119.914 0.318 0.000 3.141 46 V HA 0.873 4.991 4.120 -0.004 0.000 0.312 46 V C -2.910 173.250 176.094 0.111 0.000 1.157 46 V CA -2.242 60.030 62.300 -0.047 0.000 1.041 46 V CB 1.686 33.417 31.823 -0.153 0.000 1.071 46 V HN 0.725 nan 8.190 nan 0.000 0.441 47 P HA 0.585 nan 4.420 nan 0.000 0.276 47 P C -0.426 176.848 177.300 -0.043 0.000 1.261 47 P CA -0.374 62.770 63.100 0.075 0.000 0.800 47 P CB 0.536 32.190 31.700 -0.076 0.000 1.066 48 R N -0.731 119.718 120.500 -0.085 0.000 2.468 48 R HA 0.486 4.824 4.340 -0.004 0.000 0.352 48 R C -0.750 175.464 176.300 -0.143 0.000 0.858 48 R CA -0.088 55.945 56.100 -0.113 0.000 1.108 48 R CB 0.399 30.622 30.300 -0.128 0.000 1.741 48 R HN 0.501 nan 8.270 nan 0.000 0.504 49 A N 0.852 123.527 122.820 -0.241 0.000 2.427 49 A HA 0.625 4.943 4.320 -0.004 0.000 0.298 49 A C -2.318 175.028 177.584 -0.395 0.000 1.036 49 A CA -1.215 50.584 52.037 -0.396 0.000 0.701 49 A CB 1.994 20.449 19.000 -0.909 0.000 1.250 49 A HN -0.206 nan 8.150 nan 0.000 0.412 50 P HA -0.166 nan 4.420 nan 0.000 0.216 50 P C 1.301 178.606 177.300 0.009 0.000 1.153 50 P CA 1.795 64.874 63.100 -0.035 0.000 0.858 50 P CB -0.017 31.727 31.700 0.073 0.000 0.789 51 W N -3.077 118.262 121.300 0.064 0.000 2.825 51 W HA 0.142 4.800 4.660 -0.003 0.000 0.243 51 W C 0.291 176.881 176.519 0.119 0.000 1.293 51 W CA 0.405 57.790 57.345 0.066 0.000 1.403 51 W CB -1.148 28.331 29.460 0.032 0.000 1.134 51 W HN -0.043 nan 8.180 nan 0.000 0.666 52 M N 1.477 120.931 119.600 -0.243 0.000 2.869 52 M HA 0.171 4.649 4.480 -0.004 0.000 0.338 52 M C 0.164 176.606 176.300 0.236 0.000 1.227 52 M CA 0.257 55.547 55.300 -0.017 0.000 0.946 52 M CB -0.334 32.157 32.600 -0.182 0.000 1.299 52 M HN 0.097 nan 8.290 nan 0.000 0.518 53 E N -0.048 120.238 120.200 0.143 0.000 2.601 53 E HA 0.019 4.367 4.350 -0.004 0.000 0.219 53 E C 1.177 177.851 176.600 0.123 0.000 0.964 53 E CA 0.031 56.489 56.400 0.096 0.000 1.050 53 E CB 0.632 30.331 29.700 -0.002 0.000 1.068 53 E HN 0.306 nan 8.360 nan 0.000 0.496 54 Q N 0.815 120.717 119.800 0.169 0.000 2.222 54 Q HA 0.131 4.469 4.340 -0.004 0.000 0.206 54 Q C -0.103 176.010 176.000 0.189 0.000 0.877 54 Q CA 0.281 56.171 55.803 0.145 0.000 0.958 54 Q CB 0.108 28.922 28.738 0.125 0.000 1.075 54 Q HN -0.029 nan 8.270 nan 0.000 0.483 55 E N 0.959 121.348 120.200 0.316 0.000 2.266 55 E HA 0.499 4.847 4.350 -0.004 0.000 0.277 55 E C -0.018 176.858 176.600 0.460 0.000 1.018 55 E CA -0.233 56.410 56.400 0.406 0.000 0.840 55 E CB 1.377 31.404 29.700 0.545 0.000 1.082 55 E HN 0.387 nan 8.360 nan 0.000 0.395 56 G N 1.063 110.087 108.800 0.372 0.000 2.667 56 G HA2 0.060 4.018 3.960 -0.004 0.000 0.250 56 G HA3 0.060 4.018 3.960 -0.004 0.000 0.250 56 G C 0.896 176.064 174.900 0.446 0.000 1.212 56 G CA -0.294 45.000 45.100 0.324 0.000 0.874 56 G HN 0.445 nan 8.290 nan 0.000 0.561 57 S N -0.762 115.112 115.700 0.291 0.000 2.402 57 S HA -0.116 4.351 4.470 -0.004 0.000 0.229 57 S C 1.961 176.724 174.600 0.271 0.000 1.021 57 S CA 1.368 59.730 58.200 0.269 0.000 0.974 57 S CB -0.212 63.075 63.200 0.146 0.000 0.800 57 S HN 0.793 nan 8.310 nan 0.000 0.484 58 E N 0.761 121.102 120.200 0.235 0.000 2.021 58 E HA -0.274 4.074 4.350 -0.004 0.000 0.200 58 E C 1.879 178.597 176.600 0.196 0.000 1.015 58 E CA 1.637 58.150 56.400 0.188 0.000 0.824 58 E CB -0.408 29.400 29.700 0.179 0.000 0.762 58 E HN 0.572 nan 8.360 nan 0.000 0.454 59 Y N -0.039 120.355 120.300 0.156 0.000 2.030 59 Y HA -0.286 4.261 4.550 -0.004 0.000 0.272 59 Y C 1.596 177.484 175.900 -0.020 0.000 1.185 59 Y CA 2.388 60.522 58.100 0.058 0.000 1.120 59 Y CB -0.826 37.673 38.460 0.066 0.000 0.955 59 Y HN 0.219 nan 8.280 nan 0.000 0.495 60 W N 1.259 122.524 121.300 -0.059 0.000 2.848 60 W HA -0.047 4.611 4.660 -0.003 0.000 0.241 60 W C 1.562 177.991 176.519 -0.151 0.000 1.289 60 W CA 0.777 58.019 57.345 -0.172 0.000 1.396 60 W CB 0.056 29.565 29.460 0.081 0.000 1.138 60 W HN 0.223 nan 8.180 nan 0.000 0.677 61 D N -0.985 119.433 120.400 0.030 0.000 2.840 61 D HA -0.054 4.584 4.640 -0.004 0.000 0.277 61 D C 2.207 178.464 176.300 -0.073 0.000 1.066 61 D CA 0.324 54.334 54.000 0.017 0.000 0.979 61 D CB -0.527 40.300 40.800 0.045 0.000 1.157 61 D HN -0.028 nan 8.370 nan 0.000 0.466 62 R N 1.335 121.770 120.500 -0.107 0.000 2.133 62 R HA -0.174 4.164 4.340 -0.004 0.000 0.247 62 R C 1.459 177.620 176.300 -0.231 0.000 1.151 62 R CA 1.283 57.293 56.100 -0.149 0.000 0.971 62 R CB 0.021 30.234 30.300 -0.146 0.000 0.866 62 R HN 0.104 nan 8.270 nan 0.000 0.447 63 E N -0.464 119.525 120.200 -0.352 0.000 2.107 63 E HA -0.062 4.286 4.350 -0.004 0.000 0.191 63 E C 1.928 178.412 176.600 -0.194 0.000 0.982 63 E CA 1.591 57.761 56.400 -0.383 0.000 0.809 63 E CB -0.327 28.996 29.700 -0.629 0.000 0.756 63 E HN 0.398 nan 8.360 nan 0.000 0.459 64 T N 1.102 115.617 114.554 -0.066 0.000 2.821 64 T HA -0.116 4.231 4.350 -0.004 0.000 0.267 64 T C 1.929 176.618 174.700 -0.018 0.000 1.046 64 T CA 1.034 63.187 62.100 0.087 0.000 1.139 64 T CB 0.008 68.956 68.868 0.134 0.000 0.871 64 T HN 0.106 nan 8.240 nan 0.000 0.454 65 R N 0.920 121.374 120.500 -0.077 0.000 2.073 65 R HA -0.079 4.259 4.340 -0.004 0.000 0.234 65 R C 2.696 178.887 176.300 -0.183 0.000 1.134 65 R CA 1.574 57.610 56.100 -0.107 0.000 0.952 65 R CB -0.381 29.862 30.300 -0.095 0.000 0.850 65 R HN 0.263 nan 8.270 nan 0.000 0.433 66 S N 0.394 115.964 115.700 -0.216 0.000 2.359 66 S HA -0.172 4.296 4.470 -0.004 0.000 0.224 66 S C 1.974 176.354 174.600 -0.367 0.000 1.035 66 S CA 1.350 59.391 58.200 -0.265 0.000 1.018 66 S CB -0.263 62.772 63.200 -0.275 0.000 0.876 66 S HN 0.563 nan 8.310 nan 0.000 0.448 67 A N 1.592 124.147 122.820 -0.441 0.000 1.902 67 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 67 A C 2.156 179.153 177.584 -0.978 0.000 1.181 67 A CA 1.474 53.055 52.037 -0.760 0.000 0.623 67 A CB -0.460 17.850 19.000 -1.150 0.000 0.818 67 A HN 0.421 nan 8.150 nan 0.000 0.443 68 R N -0.485 119.633 120.500 -0.636 0.000 2.092 68 R HA -0.078 4.259 4.340 -0.004 0.000 0.231 68 R C 1.598 177.641 176.300 -0.429 0.000 1.119 68 R CA 1.305 57.134 56.100 -0.450 0.000 0.970 68 R CB -0.274 29.940 30.300 -0.144 0.000 0.864 68 R HN 0.481 nan 8.270 nan 0.000 0.440 69 D N -0.282 119.904 120.400 -0.357 0.000 2.097 69 D HA -0.116 4.522 4.640 -0.004 0.000 0.195 69 D C 1.767 177.844 176.300 -0.373 0.000 0.989 69 D CA 1.532 55.358 54.000 -0.289 0.000 0.827 69 D CB -0.334 40.334 40.800 -0.220 0.000 0.966 69 D HN 0.143 nan 8.370 nan 0.000 0.456 70 T N 0.984 115.230 114.554 -0.514 0.000 2.684 70 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 70 T C 2.044 176.203 174.700 -0.902 0.000 1.036 70 T CA 1.646 63.355 62.100 -0.651 0.000 1.148 70 T CB -0.352 68.103 68.868 -0.687 0.000 0.863 70 T HN 0.202 nan 8.240 nan 0.000 0.436 71 A N 1.439 123.458 122.820 -1.335 0.000 1.908 71 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 71 A C 2.382 179.715 177.584 -0.419 0.000 1.181 71 A CA 1.379 52.672 52.037 -1.241 0.000 0.627 71 A CB -0.600 17.706 19.000 -1.158 0.000 0.818 71 A HN 0.371 nan 8.150 nan 0.000 0.445 72 Q N -0.366 119.231 119.800 -0.338 0.000 1.975 72 Q HA -0.175 4.163 4.340 -0.004 0.000 0.205 72 Q C 2.247 178.196 176.000 -0.086 0.000 0.990 72 Q CA 1.661 57.364 55.803 -0.167 0.000 0.845 72 Q CB -0.474 28.168 28.738 -0.159 0.000 0.913 72 Q HN 0.675 nan 8.270 nan 0.000 0.420 73 I N 0.253 120.775 120.570 -0.079 0.000 2.151 73 I HA -0.261 3.906 4.170 -0.004 0.000 0.243 73 I C 2.282 178.481 176.117 0.136 0.000 1.080 73 I CA 1.371 62.675 61.300 0.006 0.000 1.339 73 I CB -1.346 36.665 38.000 0.019 0.000 1.039 73 I HN 0.082 nan 8.210 nan 0.000 0.409 74 F N 1.181 121.058 119.950 -0.122 0.000 2.269 74 F HA -0.114 4.411 4.527 -0.004 0.000 0.301 74 F C 2.706 178.489 175.800 -0.029 0.000 1.082 74 F CA 0.962 58.943 58.000 -0.032 0.000 1.360 74 F CB -0.954 38.128 39.000 0.137 0.000 1.041 74 F HN 0.091 nan 8.300 nan 0.000 0.512 75 R N 0.140 120.722 120.500 0.137 0.000 2.081 75 R HA -0.116 4.221 4.340 -0.004 0.000 0.235 75 R C 2.078 178.374 176.300 -0.007 0.000 1.131 75 R CA 1.527 57.663 56.100 0.059 0.000 0.960 75 R CB -0.404 29.906 30.300 0.016 0.000 0.856 75 R HN 0.143 nan 8.270 nan 0.000 0.436 76 V N 1.840 121.732 119.914 -0.036 0.000 2.307 76 V HA -0.240 3.877 4.120 -0.004 0.000 0.245 76 V C 1.884 177.890 176.094 -0.147 0.000 1.045 76 V CA 1.891 64.138 62.300 -0.089 0.000 1.024 76 V CB -0.680 31.088 31.823 -0.092 0.000 0.651 76 V HN 0.415 nan 8.190 nan 0.000 0.449 77 N N 0.467 119.066 118.700 -0.167 0.000 2.091 77 N HA -0.184 4.554 4.740 -0.004 0.000 0.193 77 N C 1.780 177.102 175.510 -0.313 0.000 1.021 77 N CA 1.540 54.416 53.050 -0.291 0.000 0.862 77 N CB -0.572 37.663 38.487 -0.420 0.000 1.018 77 N HN 0.395 nan 8.380 nan 0.000 0.429 78 L N 0.579 121.683 121.223 -0.199 0.000 2.131 78 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 78 L C 2.509 179.253 176.870 -0.210 0.000 1.092 78 L CA 1.030 55.772 54.840 -0.165 0.000 0.759 78 L CB -0.175 41.875 42.059 -0.016 0.000 0.903 78 L HN 0.141 nan 8.230 nan 0.000 0.435 79 R N -0.978 119.407 120.500 -0.191 0.000 2.073 79 R HA -0.095 4.242 4.340 -0.004 0.000 0.229 79 R C 2.316 178.434 176.300 -0.303 0.000 1.120 79 R CA 1.751 57.733 56.100 -0.197 0.000 0.967 79 R CB -0.435 29.777 30.300 -0.146 0.000 0.862 79 R HN 0.276 nan 8.270 nan 0.000 0.436 80 T N 1.639 115.963 114.554 -0.383 0.000 2.684 80 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 80 T C 1.825 175.979 174.700 -0.910 0.000 1.036 80 T CA 1.150 62.873 62.100 -0.629 0.000 1.148 80 T CB -0.182 68.356 68.868 -0.549 0.000 0.863 80 T HN 0.123 nan 8.240 nan 0.000 0.436 81 L N 0.376 121.196 121.223 -0.672 0.000 2.083 81 L HA -0.050 4.288 4.340 -0.004 0.000 0.209 81 L C 2.790 179.442 176.870 -0.363 0.000 1.083 81 L CA 1.179 55.650 54.840 -0.615 0.000 0.752 81 L CB -0.431 40.977 42.059 -1.085 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 R N -0.004 120.297 120.500 -0.332 0.000 2.241 82 R HA -0.119 4.219 4.340 -0.004 0.000 0.224 82 R C 1.993 178.235 176.300 -0.098 0.000 1.101 82 R CA 1.090 57.072 56.100 -0.197 0.000 0.995 82 R CB -0.122 30.055 30.300 -0.205 0.000 0.870 82 R HN 0.405 nan 8.270 nan 0.000 0.463 83 G N -1.259 107.433 108.800 -0.179 0.000 2.608 83 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.210 83 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.210 83 G C 0.628 175.569 174.900 0.069 0.000 1.139 83 G CA -0.176 44.864 45.100 -0.100 0.000 0.812 83 G HN 0.240 nan 8.290 nan 0.000 0.529 84 Y N -0.253 120.074 120.300 0.044 0.000 2.497 84 Y HA 0.112 4.660 4.550 -0.004 0.000 0.292 84 Y C 1.213 177.085 175.900 -0.047 0.000 1.137 84 Y CA -0.311 57.798 58.100 0.016 0.000 1.285 84 Y CB -0.294 38.206 38.460 0.068 0.000 0.991 84 Y HN 0.295 nan 8.280 nan 0.000 0.556 85 Y N -0.704 119.675 120.300 0.133 0.000 2.660 85 Y HA 0.240 4.788 4.550 -0.004 0.000 0.254 85 Y C 0.296 176.245 175.900 0.081 0.000 1.176 85 Y CA -1.230 56.949 58.100 0.132 0.000 1.195 85 Y CB -0.396 38.189 38.460 0.208 0.000 1.190 85 Y HN -0.037 nan 8.280 nan 0.000 0.535 86 N N 2.498 121.292 118.700 0.156 0.000 2.696 86 N HA -0.243 4.495 4.740 -0.004 0.000 0.271 86 N C -0.614 174.955 175.510 0.098 0.000 0.997 86 N CA 1.003 54.108 53.050 0.092 0.000 0.801 86 N CB -0.657 37.872 38.487 0.070 0.000 0.913 86 N HN 0.593 nan 8.380 nan 0.000 0.557 87 Q N -0.346 119.501 119.800 0.078 0.000 2.301 87 Q HA 0.454 4.792 4.340 -0.004 0.000 0.267 87 Q C 0.150 176.162 176.000 0.021 0.000 1.035 87 Q CA -0.818 55.023 55.803 0.064 0.000 0.856 87 Q CB 1.514 30.271 28.738 0.031 0.000 1.337 87 Q HN 0.399 nan 8.270 nan 0.000 0.450 88 S N -0.258 115.471 115.700 0.049 0.000 2.580 88 S HA 0.025 4.493 4.470 -0.004 0.000 0.274 88 S C 0.778 175.398 174.600 0.032 0.000 1.329 88 S CA -0.581 57.641 58.200 0.036 0.000 1.036 88 S CB 1.284 64.512 63.200 0.047 0.000 0.919 88 S HN 0.859 nan 8.310 nan 0.000 0.515 89 E N 1.773 121.983 120.200 0.015 0.000 2.463 89 E HA -0.157 4.191 4.350 -0.004 0.000 0.201 89 E C 1.717 178.343 176.600 0.044 0.000 1.045 89 E CA 0.864 57.274 56.400 0.016 0.000 0.872 89 E CB -0.422 29.282 29.700 0.006 0.000 0.797 89 E HN 0.833 nan 8.360 nan 0.000 0.538 90 A N 1.113 123.964 122.820 0.052 0.000 1.845 90 A HA 0.021 4.338 4.320 -0.004 0.000 0.215 90 A C 1.588 179.221 177.584 0.081 0.000 1.195 90 A CA 1.237 53.308 52.037 0.056 0.000 0.616 90 A CB -1.047 17.982 19.000 0.049 0.000 0.832 90 A HN 0.338 nan 8.150 nan 0.000 0.443 91 G N -0.513 108.366 108.800 0.131 0.000 2.491 91 G HA2 0.397 4.355 3.960 -0.004 0.000 0.242 91 G HA3 0.397 4.355 3.960 -0.004 0.000 0.242 91 G C 0.059 175.102 174.900 0.238 0.000 1.266 91 G CA 0.549 45.745 45.100 0.160 0.000 0.844 91 G HN 0.419 nan 8.290 nan 0.000 0.571 92 S N 0.524 116.257 115.700 0.055 0.000 2.554 92 S HA 0.518 4.986 4.470 -0.004 0.000 0.278 92 S C -0.305 174.200 174.600 -0.158 0.000 1.242 92 S CA -0.698 57.537 58.200 0.059 0.000 1.051 92 S CB 0.301 63.493 63.200 -0.013 0.000 0.986 92 S HN 0.616 nan 8.310 nan 0.000 0.502 93 H N 1.129 120.180 119.070 -0.031 0.000 2.985 93 H HA 0.407 4.960 4.556 -0.004 0.000 0.360 93 H C -0.931 174.361 175.328 -0.060 0.000 1.221 93 H CA -0.805 55.180 56.048 -0.105 0.000 1.121 93 H CB 2.032 31.745 29.762 -0.082 0.000 1.854 93 H HN 0.499 nan 8.280 nan 0.000 0.551 94 T N 2.419 116.941 114.554 -0.054 0.000 2.824 94 T HA 0.287 4.635 4.350 -0.004 0.000 0.282 94 T C -0.730 174.029 174.700 0.098 0.000 0.993 94 T CA -0.663 61.450 62.100 0.022 0.000 0.967 94 T CB 1.341 70.193 68.868 -0.026 0.000 0.960 94 T HN 0.182 nan 8.240 nan 0.000 0.441 95 L N 3.764 125.102 121.223 0.192 0.000 2.319 95 L HA 0.552 4.889 4.340 -0.004 0.000 0.281 95 L C -0.639 176.404 176.870 0.289 0.000 1.005 95 L CA -0.177 54.786 54.840 0.205 0.000 0.828 95 L CB 1.342 43.439 42.059 0.064 0.000 1.227 95 L HN 0.618 nan 8.230 nan 0.000 0.415 96 Q N 3.485 123.466 119.800 0.302 0.000 2.301 96 Q HA 0.569 4.907 4.340 -0.004 0.000 0.267 96 Q C -1.900 174.412 176.000 0.521 0.000 1.035 96 Q CA -0.494 55.533 55.803 0.375 0.000 0.856 96 Q CB 2.657 31.532 28.738 0.228 0.000 1.337 96 Q HN 0.686 nan 8.270 nan 0.000 0.450 97 W N 4.350 125.841 121.300 0.319 0.000 3.274 97 W HA 0.585 5.243 4.660 -0.004 0.000 0.327 97 W C -1.962 174.684 176.519 0.211 0.000 1.172 97 W CA -0.753 56.695 57.345 0.172 0.000 1.217 97 W CB 1.375 31.030 29.460 0.326 0.000 1.376 97 W HN 0.644 nan 8.180 nan 0.000 0.507 98 M N 5.039 124.591 119.600 -0.080 0.000 2.421 98 M HA 0.653 5.131 4.480 -0.004 0.000 0.287 98 M C -1.870 174.278 176.300 -0.253 0.000 1.183 98 M CA -0.660 54.522 55.300 -0.197 0.000 0.916 98 M CB 2.795 35.566 32.600 0.285 0.000 1.701 98 M HN 0.602 nan 8.290 nan 0.000 0.470 99 H N -0.030 118.878 119.070 -0.271 0.000 2.977 99 H HA 1.030 5.584 4.556 -0.004 0.000 0.350 99 H C -0.850 174.155 175.328 -0.539 0.000 1.238 99 H CA -0.484 55.347 56.048 -0.361 0.000 1.124 99 H CB 1.776 31.423 29.762 -0.192 0.000 1.866 99 H HN 1.190 nan 8.280 nan 0.000 0.550 100 G N -1.155 107.312 108.800 -0.555 0.000 2.368 100 G HA2 0.471 4.428 3.960 -0.004 0.000 0.293 100 G HA3 0.471 4.428 3.960 -0.004 0.000 0.293 100 G C -1.503 173.254 174.900 -0.238 0.000 1.467 100 G CA -0.509 44.351 45.100 -0.400 0.000 0.804 100 G HN 1.381 nan 8.290 nan 0.000 0.535 101 c N -0.447 118.131 118.600 -0.036 0.000 2.446 101 c HA 0.852 5.419 4.570 -0.004 0.000 0.329 101 c C -0.459 173.676 174.090 0.075 0.000 1.166 101 c CA -1.186 55.160 56.329 0.030 0.000 1.341 101 c CB 0.686 43.207 42.510 0.018 0.000 1.970 101 c HN 0.801 nan 8.230 nan 0.000 0.452 102 E N 2.083 122.320 120.200 0.061 0.000 2.191 102 E HA 0.599 4.947 4.350 -0.004 0.000 0.278 102 E C -0.837 175.767 176.600 0.007 0.000 0.972 102 E CA -0.465 55.963 56.400 0.047 0.000 0.804 102 E CB 1.706 31.425 29.700 0.031 0.000 1.110 102 E HN 0.674 nan 8.360 nan 0.000 0.394 103 L N 2.469 123.711 121.223 0.031 0.000 2.282 103 L HA 0.414 4.752 4.340 -0.004 0.000 0.288 103 L C 0.871 177.725 176.870 -0.027 0.000 1.033 103 L CA -0.629 54.225 54.840 0.024 0.000 0.807 103 L CB 1.271 43.381 42.059 0.085 0.000 1.209 103 L HN 0.653 nan 8.230 nan 0.000 0.423 104 G N 2.834 111.612 108.800 -0.037 0.000 2.516 104 G HA2 0.207 4.164 3.960 -0.004 0.000 0.276 104 G HA3 0.207 4.164 3.960 -0.004 0.000 0.276 104 G C -1.875 172.992 174.900 -0.055 0.000 1.390 104 G CA -0.730 44.337 45.100 -0.055 0.000 1.050 104 G HN 0.412 nan 8.290 nan 0.000 0.519 105 P HA -0.120 nan 4.420 nan 0.000 0.214 105 P C 1.210 178.494 177.300 -0.026 0.000 1.169 105 P CA 1.873 64.944 63.100 -0.048 0.000 0.908 105 P CB 0.045 31.721 31.700 -0.040 0.000 0.791 106 D N -1.967 118.425 120.400 -0.013 0.000 2.355 106 D HA -0.025 4.613 4.640 -0.004 0.000 0.218 106 D C 0.316 176.622 176.300 0.010 0.000 1.004 106 D CA 0.145 54.145 54.000 -0.001 0.000 0.880 106 D CB -0.483 40.318 40.800 0.002 0.000 0.911 106 D HN 0.139 nan 8.370 nan 0.000 0.528 107 R N -0.013 120.493 120.500 0.009 0.000 3.654 107 R HA -0.162 4.176 4.340 -0.004 0.000 0.302 107 R C -0.379 175.947 176.300 0.043 0.000 1.166 107 R CA 0.315 56.433 56.100 0.029 0.000 0.810 107 R CB -1.959 28.376 30.300 0.059 0.000 1.323 107 R HN 0.337 nan 8.270 nan 0.000 0.478 108 R N 0.413 120.939 120.500 0.042 0.000 2.822 108 R HA 0.164 4.502 4.340 -0.004 0.000 0.277 108 R C 0.536 176.892 176.300 0.093 0.000 1.102 108 R CA -0.448 55.696 56.100 0.073 0.000 1.207 108 R CB 0.138 30.484 30.300 0.075 0.000 1.139 108 R HN 0.144 nan 8.270 nan 0.000 0.557 109 F N 1.749 121.703 119.950 0.007 0.000 2.506 109 F HA -0.030 4.495 4.527 -0.004 0.000 0.387 109 F C 0.600 176.410 175.800 0.016 0.000 1.053 109 F CA -0.092 57.915 58.000 0.012 0.000 1.083 109 F CB 0.270 39.273 39.000 0.006 0.000 1.010 109 F HN 0.452 nan 8.300 nan 0.000 0.551 110 L N 5.945 126.971 121.223 -0.328 0.000 2.286 110 L HA 0.411 4.749 4.340 -0.004 0.000 0.203 110 L C 0.628 177.153 176.870 -0.575 0.000 1.068 110 L CA 0.877 55.554 54.840 -0.273 0.000 0.811 110 L CB -0.290 41.677 42.059 -0.153 0.000 0.989 110 L HN 0.781 nan 8.230 nan 0.000 0.467 111 R N -2.216 117.845 120.500 -0.732 0.000 2.829 111 R HA 0.505 4.843 4.340 -0.004 0.000 0.284 111 R C -1.601 174.472 176.300 -0.378 0.000 1.006 111 R CA -0.256 55.369 56.100 -0.790 0.000 0.844 111 R CB 0.429 30.545 30.300 -0.307 0.000 1.309 111 R HN 0.159 nan 8.270 nan 0.000 0.494 112 G N 0.061 108.825 108.800 -0.060 0.000 2.660 112 G HA2 0.653 4.611 3.960 -0.004 0.000 0.290 112 G HA3 0.653 4.611 3.960 -0.004 0.000 0.290 112 G C -1.986 173.100 174.900 0.309 0.000 1.432 112 G CA -0.355 44.843 45.100 0.164 0.000 0.807 112 G HN 0.628 nan 8.290 nan 0.000 0.485 113 Y N -2.228 118.159 120.300 0.145 0.000 2.958 113 Y HA 0.883 5.431 4.550 -0.004 0.000 0.315 113 Y C -0.685 175.343 175.900 0.214 0.000 1.541 113 Y CA -0.999 57.189 58.100 0.146 0.000 1.087 113 Y CB 1.591 40.116 38.460 0.109 0.000 1.593 113 Y HN 0.833 nan 8.280 nan 0.000 0.446 114 E N 0.002 120.446 120.200 0.407 0.000 2.381 114 E HA 0.441 4.788 4.350 -0.004 0.000 0.281 114 E C -2.335 174.533 176.600 0.445 0.000 1.151 114 E CA -0.652 55.972 56.400 0.373 0.000 0.904 114 E CB 1.980 31.923 29.700 0.405 0.000 1.234 114 E HN 0.775 nan 8.360 nan 0.000 0.427 115 Q N 0.976 121.048 119.800 0.453 0.000 2.959 115 Q HA 0.401 4.739 4.340 -0.004 0.000 0.288 115 Q C -1.599 174.662 176.000 0.435 0.000 0.911 115 Q CA -0.914 55.198 55.803 0.515 0.000 0.800 115 Q CB 0.596 29.581 28.738 0.412 0.000 1.645 115 Q HN 0.262 nan 8.270 nan 0.000 0.454 116 F N 0.194 120.466 119.950 0.537 0.000 2.556 116 F HA 0.938 5.463 4.527 -0.004 0.000 0.327 116 F C -0.154 175.866 175.800 0.365 0.000 1.059 116 F CA -0.524 57.737 58.000 0.435 0.000 0.953 116 F CB 2.438 41.603 39.000 0.275 0.000 1.227 116 F HN 0.796 nan 8.300 nan 0.000 0.478 117 A N 1.362 124.468 122.820 0.477 0.000 2.475 117 A HA 0.703 5.021 4.320 -0.004 0.000 0.301 117 A C -2.441 175.325 177.584 0.303 0.000 1.059 117 A CA -0.602 51.655 52.037 0.367 0.000 0.710 117 A CB 1.285 20.435 19.000 0.250 0.000 1.288 117 A HN 0.658 nan 8.150 nan 0.000 0.408 118 Y N 1.300 121.669 120.300 0.114 0.000 2.331 118 Y HA 0.459 5.007 4.550 -0.004 0.000 0.334 118 Y C -0.298 175.602 175.900 0.001 0.000 0.960 118 Y CA -0.988 57.093 58.100 -0.032 0.000 1.130 118 Y CB 1.164 39.518 38.460 -0.178 0.000 1.164 118 Y HN 0.891 nan 8.280 nan 0.000 0.458 119 D N 4.274 124.395 120.400 -0.466 0.000 2.751 119 D HA -0.175 4.462 4.640 -0.004 0.000 0.233 119 D C 1.121 177.327 176.300 -0.156 0.000 1.149 119 D CA 1.992 55.752 54.000 -0.399 0.000 0.682 119 D CB -1.229 39.212 40.800 -0.597 0.000 1.068 119 D HN 1.263 nan 8.370 nan 0.000 0.429 120 G N -0.479 108.289 108.800 -0.054 0.000 2.143 120 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.248 120 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.248 120 G C 0.216 175.140 174.900 0.039 0.000 0.991 120 G CA 0.624 45.721 45.100 -0.004 0.000 0.689 120 G HN 0.661 nan 8.290 nan 0.000 0.522 121 K N 0.588 121.040 120.400 0.087 0.000 2.397 121 K HA 0.445 4.763 4.320 -0.004 0.000 0.253 121 K C -0.804 175.928 176.600 0.221 0.000 0.932 121 K CA -0.883 55.487 56.287 0.138 0.000 0.795 121 K CB 1.044 33.634 32.500 0.150 0.000 1.159 121 K HN -0.016 nan 8.250 nan 0.000 0.424 122 D N 2.953 123.470 120.400 0.194 0.000 2.648 122 D HA -0.098 4.539 4.640 -0.004 0.000 0.229 122 D C -0.069 176.421 176.300 0.317 0.000 1.119 122 D CA 0.904 55.046 54.000 0.237 0.000 0.850 122 D CB 0.308 41.209 40.800 0.169 0.000 1.169 122 D HN 0.490 nan 8.370 nan 0.000 0.489 123 Y N 2.436 122.885 120.300 0.248 0.000 2.886 123 Y HA 0.370 4.918 4.550 -0.004 0.000 0.244 123 Y C -0.479 175.561 175.900 0.232 0.000 1.017 123 Y CA -0.141 58.106 58.100 0.244 0.000 1.389 123 Y CB 0.469 39.087 38.460 0.262 0.000 1.477 123 Y HN 0.344 nan 8.280 nan 0.000 0.466 124 L N 1.075 122.611 121.223 0.521 0.000 2.409 124 L HA 0.530 4.868 4.340 -0.004 0.000 0.272 124 L C -1.209 176.037 176.870 0.627 0.000 0.980 124 L CA -0.119 54.989 54.840 0.447 0.000 0.826 124 L CB 2.296 44.622 42.059 0.445 0.000 1.268 124 L HN 0.070 nan 8.230 nan 0.000 0.407 125 T N 4.375 119.217 114.554 0.481 0.000 2.824 125 T HA 0.469 4.816 4.350 -0.004 0.000 0.282 125 T C -0.720 174.150 174.700 0.283 0.000 0.993 125 T CA -0.430 61.916 62.100 0.410 0.000 0.967 125 T CB 1.456 70.477 68.868 0.254 0.000 0.960 125 T HN 0.424 nan 8.240 nan 0.000 0.441 126 L N 3.956 125.236 121.223 0.096 0.000 2.456 126 L HA 0.317 4.654 4.340 -0.004 0.000 0.272 126 L C 0.242 177.001 176.870 -0.185 0.000 1.189 126 L CA -0.085 54.475 54.840 -0.468 0.000 0.846 126 L CB 0.260 41.956 42.059 -0.605 0.000 1.111 126 L HN 0.487 nan 8.230 nan 0.000 0.475 127 N N 3.414 121.975 118.700 -0.230 0.000 2.518 127 N HA 0.014 4.752 4.740 -0.004 0.000 0.266 127 N C 0.831 176.311 175.510 -0.051 0.000 1.196 127 N CA -0.256 52.743 53.050 -0.086 0.000 0.947 127 N CB 0.838 39.284 38.487 -0.069 0.000 1.098 127 N HN 0.645 nan 8.380 nan 0.000 0.450 128 E N 0.941 121.143 120.200 0.004 0.000 2.136 128 E HA -0.252 4.096 4.350 -0.004 0.000 0.202 128 E C 0.695 177.319 176.600 0.041 0.000 1.019 128 E CA 1.438 57.859 56.400 0.036 0.000 0.819 128 E CB -0.013 29.710 29.700 0.038 0.000 0.739 128 E HN 0.667 nan 8.360 nan 0.000 0.458 129 D N 0.443 120.852 120.400 0.015 0.000 2.363 129 D HA -0.143 4.495 4.640 -0.004 0.000 0.226 129 D C 0.731 177.030 176.300 -0.002 0.000 1.020 129 D CA 0.110 54.120 54.000 0.016 0.000 0.892 129 D CB -0.376 40.428 40.800 0.006 0.000 0.900 129 D HN 0.195 nan 8.370 nan 0.000 0.531 130 L N -0.065 121.142 121.223 -0.025 0.000 3.660 130 L HA -0.259 4.079 4.340 -0.004 0.000 0.440 130 L C 0.440 177.270 176.870 -0.067 0.000 1.262 130 L CA 0.456 55.263 54.840 -0.056 0.000 0.837 130 L CB -1.559 40.498 42.059 -0.002 0.000 1.689 130 L HN 0.367 nan 8.230 nan 0.000 0.890 131 R N -1.529 118.919 120.500 -0.087 0.000 2.504 131 R HA 0.324 4.662 4.340 -0.004 0.000 0.396 131 R C 0.092 176.372 176.300 -0.034 0.000 0.896 131 R CA 0.638 56.712 56.100 -0.043 0.000 1.152 131 R CB 0.986 31.277 30.300 -0.015 0.000 1.681 131 R HN 0.370 nan 8.270 nan 0.000 0.537 132 S N -0.620 115.003 115.700 -0.128 0.000 2.597 132 S HA 0.533 5.001 4.470 -0.004 0.000 0.274 132 S C -1.797 172.686 174.600 -0.195 0.000 1.132 132 S CA -1.049 57.124 58.200 -0.046 0.000 0.835 132 S CB 0.934 64.148 63.200 0.024 0.000 1.092 132 S HN 0.247 nan 8.310 nan 0.000 0.457 133 W N 0.837 122.179 121.300 0.071 0.000 2.573 133 W HA 0.678 5.337 4.660 -0.003 0.000 0.326 133 W C -0.223 176.322 176.519 0.043 0.000 1.049 133 W CA -0.345 57.048 57.345 0.079 0.000 1.220 133 W CB 2.185 31.691 29.460 0.077 0.000 1.373 133 W HN 0.669 nan 8.180 nan 0.000 0.507 134 T N 2.540 117.239 114.554 0.242 0.000 2.792 134 T HA 0.610 4.958 4.350 -0.004 0.000 0.280 134 T C -0.108 174.649 174.700 0.096 0.000 0.990 134 T CA -0.540 61.637 62.100 0.129 0.000 0.960 134 T CB 1.045 69.961 68.868 0.081 0.000 0.939 134 T HN 0.503 nan 8.240 nan 0.000 0.439 135 A N 2.926 125.751 122.820 0.008 0.000 2.440 135 A HA 0.487 4.805 4.320 -0.004 0.000 0.251 135 A C 1.094 178.634 177.584 -0.072 0.000 1.089 135 A CA -0.341 51.632 52.037 -0.106 0.000 0.779 135 A CB 0.239 19.133 19.000 -0.177 0.000 1.022 135 A HN 0.743 nan 8.150 nan 0.000 0.492 136 V N 1.832 121.695 119.914 -0.085 0.000 2.788 136 V HA 0.033 4.151 4.120 -0.004 0.000 0.241 136 V C 1.011 177.086 176.094 -0.031 0.000 1.083 136 V CA 1.103 63.393 62.300 -0.016 0.000 1.103 136 V CB -0.232 31.622 31.823 0.052 0.000 0.800 136 V HN 0.945 nan 8.190 nan 0.000 0.476 137 D N 0.438 120.793 120.400 -0.076 0.000 2.312 137 D HA 0.072 4.710 4.640 -0.004 0.000 0.248 137 D C 1.120 177.361 176.300 -0.097 0.000 1.086 137 D CA 0.616 54.606 54.000 -0.017 0.000 0.948 137 D CB 2.072 42.948 40.800 0.126 0.000 1.162 137 D HN 0.303 nan 8.370 nan 0.000 0.446 138 T N -0.173 114.340 114.554 -0.068 0.000 3.148 138 T HA 0.190 4.538 4.350 -0.004 0.000 0.253 138 T C 1.305 175.899 174.700 -0.176 0.000 1.134 138 T CA 0.458 62.492 62.100 -0.111 0.000 1.051 138 T CB 0.152 68.971 68.868 -0.082 0.000 0.959 138 T HN 0.338 nan 8.240 nan 0.000 0.525 139 A N 0.500 123.195 122.820 -0.209 0.000 2.308 139 A HA 0.792 5.110 4.320 -0.004 0.000 0.217 139 A C 2.196 179.631 177.584 -0.248 0.000 1.216 139 A CA 0.347 52.201 52.037 -0.306 0.000 0.864 139 A CB -0.337 18.225 19.000 -0.730 0.000 0.902 139 A HN 0.570 nan 8.150 nan 0.000 0.499 140 A N -0.781 121.837 122.820 -0.335 0.000 2.308 140 A HA 0.147 4.464 4.320 -0.004 0.000 0.217 140 A C 1.700 179.061 177.584 -0.372 0.000 1.216 140 A CA 0.426 52.154 52.037 -0.515 0.000 0.864 140 A CB -0.250 18.033 19.000 -1.195 0.000 0.902 140 A HN 0.535 nan 8.150 nan 0.000 0.499 141 Q N 0.005 119.627 119.800 -0.297 0.000 2.133 141 Q HA -0.210 4.128 4.340 -0.004 0.000 0.208 141 Q C 1.704 177.568 176.000 -0.225 0.000 0.991 141 Q CA 1.899 57.571 55.803 -0.218 0.000 0.867 141 Q CB -0.392 28.244 28.738 -0.171 0.000 0.911 141 Q HN 0.757 nan 8.270 nan 0.000 0.417 142 I N 0.179 120.551 120.570 -0.330 0.000 2.252 142 I HA -0.245 3.922 4.170 -0.004 0.000 0.245 142 I C 2.283 178.253 176.117 -0.244 0.000 1.102 142 I CA 0.840 61.962 61.300 -0.297 0.000 1.385 142 I CB -0.241 37.510 38.000 -0.415 0.000 1.064 142 I HN 0.094 nan 8.210 nan 0.000 0.414 143 S N 0.145 115.662 115.700 -0.304 0.000 2.383 143 S HA -0.240 4.227 4.470 -0.004 0.000 0.229 143 S C 1.842 176.359 174.600 -0.138 0.000 1.030 143 S CA 1.428 59.540 58.200 -0.146 0.000 1.002 143 S CB -0.295 62.910 63.200 0.008 0.000 0.829 143 S HN 0.467 nan 8.310 nan 0.000 0.467 144 E N 1.413 121.533 120.200 -0.132 0.000 2.000 144 E HA -0.286 4.062 4.350 -0.004 0.000 0.199 144 E C 1.966 178.555 176.600 -0.018 0.000 1.011 144 E CA 1.577 57.947 56.400 -0.051 0.000 0.836 144 E CB -0.251 29.420 29.700 -0.048 0.000 0.778 144 E HN 0.644 nan 8.360 nan 0.000 0.462 145 Q N 0.316 120.095 119.800 -0.035 0.000 2.594 145 Q HA -0.123 4.215 4.340 -0.004 0.000 0.219 145 Q C 1.507 177.494 176.000 -0.021 0.000 0.980 145 Q CA 1.161 56.956 55.803 -0.012 0.000 0.962 145 Q CB 0.119 28.842 28.738 -0.024 0.000 0.987 145 Q HN 0.126 nan 8.270 nan 0.000 0.553 146 K N -0.292 120.077 120.400 -0.052 0.000 2.216 146 K HA 0.083 4.401 4.320 -0.004 0.000 0.207 146 K C 1.724 178.273 176.600 -0.085 0.000 1.041 146 K CA 0.850 57.097 56.287 -0.068 0.000 0.966 146 K CB 0.075 32.518 32.500 -0.094 0.000 0.955 146 K HN 0.212 nan 8.250 nan 0.000 0.468 147 S N 1.944 117.537 115.700 -0.178 0.000 2.440 147 S HA -0.105 4.363 4.470 -0.004 0.000 0.240 147 S C 1.386 175.986 174.600 -0.001 0.000 1.014 147 S CA 1.219 59.235 58.200 -0.306 0.000 0.980 147 S CB -0.342 62.325 63.200 -0.888 0.000 0.775 147 S HN 0.344 nan 8.310 nan 0.000 0.499 148 N N 1.320 120.071 118.700 0.084 0.000 2.258 148 N HA -0.007 4.731 4.740 -0.004 0.000 0.183 148 N C 1.187 176.751 175.510 0.090 0.000 1.029 148 N CA 0.868 54.012 53.050 0.157 0.000 0.857 148 N CB -0.431 38.141 38.487 0.143 0.000 1.008 148 N HN 0.252 nan 8.380 nan 0.000 0.433 149 D N 1.467 121.894 120.400 0.045 0.000 2.117 149 D HA -0.050 4.588 4.640 -0.004 0.000 0.197 149 D C 1.590 177.912 176.300 0.036 0.000 0.987 149 D CA 0.792 54.810 54.000 0.031 0.000 0.829 149 D CB -0.103 40.703 40.800 0.011 0.000 0.961 149 D HN 0.197 nan 8.370 nan 0.000 0.460 150 A N 0.189 123.026 122.820 0.028 0.000 2.172 150 A HA -0.025 4.293 4.320 -0.004 0.000 0.216 150 A C 1.007 178.637 177.584 0.077 0.000 1.154 150 A CA 1.129 53.186 52.037 0.033 0.000 0.701 150 A CB -0.258 18.742 19.000 0.000 0.000 0.789 150 A HN 0.112 nan 8.150 nan 0.000 0.465 151 S N -0.575 115.186 115.700 0.103 0.000 3.436 151 S HA -0.155 4.313 4.470 -0.004 0.000 0.393 151 S C 0.531 175.242 174.600 0.186 0.000 0.914 151 S CA 0.921 59.205 58.200 0.139 0.000 1.317 151 S CB -1.128 62.128 63.200 0.093 0.000 0.920 151 S HN 0.650 nan 8.310 nan 0.000 0.564 152 E N 0.405 120.760 120.200 0.258 0.000 2.481 152 E HA 0.247 4.595 4.350 -0.004 0.000 0.198 152 E C 1.919 178.825 176.600 0.511 0.000 1.027 152 E CA 0.685 57.291 56.400 0.342 0.000 0.900 152 E CB 0.079 29.884 29.700 0.175 0.000 0.993 152 E HN 0.755 nan 8.360 nan 0.000 0.482 153 A N 1.104 124.261 122.820 0.560 0.000 2.119 153 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 153 A C 1.845 179.548 177.584 0.198 0.000 1.153 153 A CA 0.841 53.152 52.037 0.457 0.000 0.692 153 A CB -0.196 18.917 19.000 0.188 0.000 0.799 153 A HN 0.175 nan 8.150 nan 0.000 0.458 154 E N -0.456 119.786 120.200 0.070 0.000 2.051 154 E HA -0.238 4.110 4.350 -0.004 0.000 0.192 154 E C 1.709 178.240 176.600 -0.114 0.000 0.991 154 E CA 1.689 58.024 56.400 -0.109 0.000 0.799 154 E CB -0.433 29.095 29.700 -0.287 0.000 0.748 154 E HN 0.881 nan 8.360 nan 0.000 0.449 155 H N 0.382 119.553 119.070 0.169 0.000 2.462 155 H HA -0.014 4.540 4.556 -0.004 0.000 0.292 155 H C 2.084 177.545 175.328 0.222 0.000 1.049 155 H CA 0.909 57.059 56.048 0.170 0.000 1.334 155 H CB 0.119 29.972 29.762 0.152 0.000 1.404 155 H HN 0.031 nan 8.280 nan 0.000 0.544 156 Q N 0.550 120.575 119.800 0.375 0.000 2.172 156 Q HA -0.087 4.250 4.340 -0.004 0.000 0.200 156 Q C 2.360 178.530 176.000 0.283 0.000 0.964 156 Q CA 0.994 57.031 55.803 0.388 0.000 0.855 156 Q CB -0.143 28.872 28.738 0.462 0.000 0.918 156 Q HN 0.414 nan 8.270 nan 0.000 0.444 157 R N 1.057 121.666 120.500 0.181 0.000 2.083 157 R HA -0.111 4.227 4.340 -0.004 0.000 0.237 157 R C 2.033 178.369 176.300 0.061 0.000 1.137 157 R CA 1.830 57.980 56.100 0.084 0.000 0.951 157 R CB -0.586 29.728 30.300 0.022 0.000 0.851 157 R HN 0.159 nan 8.270 nan 0.000 0.434 158 A N -0.291 122.586 122.820 0.095 0.000 1.873 158 A HA -0.157 4.161 4.320 -0.004 0.000 0.215 158 A C 2.159 179.816 177.584 0.122 0.000 1.186 158 A CA 1.385 53.473 52.037 0.086 0.000 0.616 158 A CB -1.082 17.988 19.000 0.116 0.000 0.823 158 A HN 0.620 nan 8.150 nan 0.000 0.442 159 Y N 0.882 121.235 120.300 0.089 0.000 2.070 159 Y HA -0.214 4.334 4.550 -0.003 0.000 0.280 159 Y C 1.967 177.918 175.900 0.084 0.000 1.148 159 Y CA 2.089 60.236 58.100 0.079 0.000 1.125 159 Y CB -0.596 37.896 38.460 0.052 0.000 0.975 159 Y HN 0.200 nan 8.280 nan 0.000 0.492 160 L N 0.036 121.186 121.223 -0.122 0.000 2.079 160 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 160 L C 2.431 179.237 176.870 -0.107 0.000 1.081 160 L CA 1.964 56.663 54.840 -0.234 0.000 0.752 160 L CB -0.596 41.511 42.059 0.080 0.000 0.896 160 L HN 0.289 nan 8.230 nan 0.000 0.433 161 E N -0.736 119.454 120.200 -0.017 0.000 2.299 161 E HA -0.124 4.224 4.350 -0.004 0.000 0.193 161 E C 0.827 177.411 176.600 -0.027 0.000 0.998 161 E CA 0.757 57.148 56.400 -0.014 0.000 0.851 161 E CB 0.354 29.931 29.700 -0.205 0.000 0.795 161 E HN 0.500 nan 8.360 nan 0.000 0.492 162 D N -2.110 118.270 120.400 -0.034 0.000 3.118 162 D HA 0.023 4.660 4.640 -0.004 0.000 0.222 162 D C 1.524 177.861 176.300 0.061 0.000 1.470 162 D CA 0.635 54.644 54.000 0.015 0.000 1.347 162 D CB -0.272 40.551 40.800 0.039 0.000 1.221 162 D HN -0.146 nan 8.370 nan 0.000 0.326 163 T N 0.445 115.053 114.554 0.090 0.000 2.759 163 T HA -0.178 4.170 4.350 -0.004 0.000 0.269 163 T C 1.996 176.792 174.700 0.160 0.000 1.042 163 T CA 1.137 63.364 62.100 0.212 0.000 1.140 163 T CB -0.494 68.557 68.868 0.306 0.000 0.864 163 T HN 0.228 nan 8.240 nan 0.000 0.455 164 c N 1.065 119.537 118.600 -0.213 0.000 2.581 164 c HA -0.077 4.491 4.570 -0.004 0.000 0.287 164 c C 2.759 176.896 174.090 0.077 0.000 1.241 164 c CA 0.767 56.948 56.329 -0.247 0.000 1.747 164 c CB -1.194 40.955 42.510 -0.602 0.000 2.090 164 c HN 0.397 nan 8.230 nan 0.000 0.460 165 V N 1.890 121.839 119.914 0.058 0.000 2.313 165 V HA -0.254 3.864 4.120 -0.004 0.000 0.253 165 V C 2.470 178.707 176.094 0.239 0.000 1.070 165 V CA 2.564 64.939 62.300 0.126 0.000 1.057 165 V CB -0.935 30.946 31.823 0.097 0.000 0.653 165 V HN 0.587 nan 8.190 nan 0.000 0.450 166 E N -1.084 119.263 120.200 0.244 0.000 2.085 166 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 166 E C 1.789 178.742 176.600 0.588 0.000 0.994 166 E CA 1.666 58.291 56.400 0.374 0.000 0.801 166 E CB -0.539 29.309 29.700 0.247 0.000 0.743 166 E HN 0.823 nan 8.360 nan 0.000 0.453 167 W N 0.159 121.475 121.300 0.027 0.000 2.658 167 W HA 0.139 4.797 4.660 -0.004 0.000 0.263 167 W C 1.936 178.096 176.519 -0.598 0.000 1.274 167 W CA -0.035 57.025 57.345 -0.475 0.000 1.343 167 W CB -0.350 28.945 29.460 -0.275 0.000 1.106 167 W HN 0.090 nan 8.180 nan 0.000 0.615 168 L N 0.901 122.152 121.223 0.046 0.000 2.083 168 L HA -0.211 4.127 4.340 -0.004 0.000 0.209 168 L C 2.808 179.646 176.870 -0.053 0.000 1.083 168 L CA 2.356 57.255 54.840 0.098 0.000 0.752 168 L CB -1.342 40.803 42.059 0.143 0.000 0.899 168 L HN 0.230 nan 8.230 nan 0.000 0.433 169 H N 0.030 119.036 119.070 -0.106 0.000 2.274 169 H HA -0.200 4.354 4.556 -0.004 0.000 0.296 169 H C 1.874 177.074 175.328 -0.213 0.000 1.061 169 H CA 1.898 57.861 56.048 -0.142 0.000 1.226 169 H CB -1.033 28.648 29.762 -0.136 0.000 1.370 169 H HN 0.304 nan 8.280 nan 0.000 0.507 170 K N 0.242 119.918 120.400 -1.206 0.000 2.127 170 K HA -0.229 4.089 4.320 -0.004 0.000 0.212 170 K C 2.319 178.647 176.600 -0.454 0.000 1.050 170 K CA 2.256 58.022 56.287 -0.868 0.000 0.929 170 K CB -0.389 31.349 32.500 -1.269 0.000 0.715 170 K HN 0.280 nan 8.250 nan 0.000 0.457 171 Y N 0.783 120.915 120.300 -0.280 0.000 2.163 171 Y HA -0.113 4.434 4.550 -0.004 0.000 0.288 171 Y C 2.147 177.858 175.900 -0.315 0.000 1.136 171 Y CA 0.755 58.762 58.100 -0.156 0.000 1.147 171 Y CB -0.728 37.631 38.460 -0.169 0.000 0.987 171 Y HN -0.039 nan 8.280 nan 0.000 0.509 172 L N -0.061 121.050 121.223 -0.186 0.000 2.261 172 L HA -0.205 4.133 4.340 -0.004 0.000 0.216 172 L C 2.184 178.891 176.870 -0.273 0.000 1.114 172 L CA 1.106 55.753 54.840 -0.322 0.000 0.777 172 L CB -0.346 41.523 42.059 -0.316 0.000 0.910 172 L HN 0.266 nan 8.230 nan 0.000 0.440 173 E N 0.186 120.270 120.200 -0.194 0.000 2.033 173 E HA -0.169 4.179 4.350 -0.004 0.000 0.189 173 E C 1.971 178.506 176.600 -0.109 0.000 0.979 173 E CA 0.827 57.142 56.400 -0.142 0.000 0.802 173 E CB -0.198 29.423 29.700 -0.131 0.000 0.763 173 E HN 0.315 nan 8.360 nan 0.000 0.449 174 K N 0.152 120.526 120.400 -0.043 0.000 2.585 174 K HA -0.042 4.276 4.320 -0.004 0.000 0.194 174 K C 1.052 177.722 176.600 0.116 0.000 1.037 174 K CA 0.903 57.257 56.287 0.112 0.000 0.964 174 K CB 0.055 32.739 32.500 0.306 0.000 0.787 174 K HN 0.181 nan 8.250 nan 0.000 0.488 175 G N -0.277 108.350 108.800 -0.290 0.000 4.908 175 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.267 175 G HA3 -0.012 3.946 3.960 -0.004 0.000 0.267 175 G C 0.495 175.066 174.900 -0.547 0.000 0.958 175 G CA -0.413 44.276 45.100 -0.685 0.000 0.743 175 G HN 0.051 nan 8.290 nan 0.000 0.410 176 K N 0.842 121.056 120.400 -0.310 0.000 2.044 176 K HA -0.174 4.144 4.320 -0.004 0.000 0.210 176 K C 1.674 178.172 176.600 -0.169 0.000 1.049 176 K CA 1.774 57.928 56.287 -0.221 0.000 0.927 176 K CB 0.071 32.487 32.500 -0.140 0.000 0.713 176 K HN 0.153 nan 8.250 nan 0.000 0.443 177 E N -0.157 119.959 120.200 -0.141 0.000 2.501 177 E HA -0.110 4.238 4.350 -0.004 0.000 0.203 177 E C 0.967 177.500 176.600 -0.111 0.000 1.072 177 E CA 1.414 57.744 56.400 -0.117 0.000 0.885 177 E CB 0.050 29.701 29.700 -0.082 0.000 0.813 177 E HN 0.612 nan 8.360 nan 0.000 0.556 178 T N -3.406 111.063 114.554 -0.142 0.000 3.408 178 T HA 0.107 4.455 4.350 -0.004 0.000 0.273 178 T C 1.390 176.000 174.700 -0.149 0.000 0.983 178 T CA -0.426 61.605 62.100 -0.115 0.000 1.087 178 T CB -0.217 68.561 68.868 -0.151 0.000 1.170 178 T HN -0.077 nan 8.240 nan 0.000 0.456 179 L N 1.816 122.874 121.223 -0.274 0.000 1.976 179 L HA 0.217 4.555 4.340 -0.004 0.000 0.209 179 L C 2.378 179.261 176.870 0.021 0.000 1.071 179 L CA 1.646 56.375 54.840 -0.185 0.000 0.746 179 L CB -1.290 40.539 42.059 -0.384 0.000 0.890 179 L HN 0.258 nan 8.230 nan 0.000 0.432 180 L N -1.561 119.648 121.223 -0.024 0.000 2.456 180 L HA -0.100 4.238 4.340 -0.004 0.000 0.224 180 L C 0.647 177.626 176.870 0.181 0.000 1.148 180 L CA -0.094 54.796 54.840 0.082 0.000 0.825 180 L CB -0.763 41.303 42.059 0.013 0.000 0.937 180 L HN 0.227 nan 8.230 nan 0.000 0.450 181 H N 1.316 120.413 119.070 0.046 0.000 2.803 181 H HA 0.313 4.867 4.556 -0.004 0.000 0.330 181 H C -0.536 174.898 175.328 0.177 0.000 1.057 181 H CA -0.333 55.758 56.048 0.071 0.000 1.458 181 H CB 0.450 30.217 29.762 0.008 0.000 1.470 181 H HN -0.036 nan 8.280 nan 0.000 0.560 182 L N 4.705 125.922 121.223 -0.010 0.000 2.272 182 L HA 0.261 4.599 4.340 -0.004 0.000 0.289 182 L C 0.016 176.774 176.870 -0.187 0.000 1.032 182 L CA -0.688 54.160 54.840 0.013 0.000 0.810 182 L CB 1.217 43.351 42.059 0.125 0.000 1.205 182 L HN 0.604 nan 8.230 nan 0.000 0.422 183 E N 6.520 126.718 120.200 -0.002 0.000 2.092 183 E HA 0.346 4.694 4.350 -0.004 0.000 0.271 183 E C -2.466 174.172 176.600 0.064 0.000 0.919 183 E CA -2.092 54.299 56.400 -0.015 0.000 0.760 183 E CB 1.314 31.033 29.700 0.032 0.000 1.106 183 E HN 0.156 nan 8.360 nan 0.000 0.408 184 P HA 0.232 nan 4.420 nan 0.000 0.277 184 P C -2.588 174.675 177.300 -0.061 0.000 1.240 184 P CA -1.641 61.427 63.100 -0.054 0.000 0.798 184 P CB 0.723 32.452 31.700 0.047 0.000 0.979 185 P HA 0.246 nan 4.420 nan 0.000 0.274 185 P C -0.631 176.724 177.300 0.090 0.000 1.231 185 P CA -0.199 62.938 63.100 0.062 0.000 0.790 185 P CB 0.649 32.291 31.700 -0.097 0.000 0.951 186 K N 1.040 121.537 120.400 0.162 0.000 2.234 186 K HA 0.468 4.786 4.320 -0.004 0.000 0.277 186 K C -0.127 176.598 176.600 0.208 0.000 1.038 186 K CA 0.005 56.379 56.287 0.145 0.000 0.888 186 K CB 0.594 33.172 32.500 0.129 0.000 1.091 186 K HN 0.340 nan 8.250 nan 0.000 0.467 187 T N 3.782 118.446 114.554 0.183 0.000 2.856 187 T HA 0.482 4.830 4.350 -0.004 0.000 0.283 187 T C -0.961 173.923 174.700 0.306 0.000 1.008 187 T CA -0.875 61.362 62.100 0.228 0.000 0.997 187 T CB 0.807 69.739 68.868 0.106 0.000 0.992 187 T HN 0.743 nan 8.240 nan 0.000 0.454 188 H N -0.648 118.539 119.070 0.195 0.000 2.981 188 H HA 0.714 5.268 4.556 -0.004 0.000 0.327 188 H C -2.069 173.467 175.328 0.347 0.000 1.342 188 H CA -0.874 55.298 56.048 0.207 0.000 1.123 188 H CB 0.494 30.340 29.762 0.140 0.000 1.851 188 H HN 0.382 nan 8.280 nan 0.000 0.531 189 V N 1.529 121.663 119.914 0.366 0.000 2.680 189 V HA 0.507 4.625 4.120 -0.004 0.000 0.309 189 V C 0.087 176.474 176.094 0.489 0.000 1.052 189 V CA -0.326 62.213 62.300 0.398 0.000 0.908 189 V CB 1.802 33.917 31.823 0.487 0.000 1.001 189 V HN 1.075 nan 8.190 nan 0.000 0.431 190 T N -0.126 114.622 114.554 0.323 0.000 2.908 190 T HA 0.542 4.890 4.350 -0.004 0.000 0.290 190 T C -0.822 173.671 174.700 -0.345 0.000 1.034 190 T CA -0.632 61.563 62.100 0.157 0.000 1.010 190 T CB 1.832 70.901 68.868 0.335 0.000 1.068 190 T HN 0.724 nan 8.240 nan 0.000 0.481 191 H N 1.437 120.073 119.070 -0.724 0.000 2.481 191 H HA 0.307 4.861 4.556 -0.004 0.000 0.333 191 H C -1.018 173.757 175.328 -0.923 0.000 1.066 191 H CA -0.522 54.948 56.048 -0.963 0.000 1.209 191 H CB 0.800 29.793 29.762 -1.281 0.000 1.445 191 H HN 0.730 nan 8.280 nan 0.000 0.488 192 H N 6.354 125.096 119.070 -0.547 0.000 2.716 192 H HA 0.196 4.750 4.556 -0.004 0.000 0.260 192 H C -2.482 172.643 175.328 -0.337 0.000 1.280 192 H CA -1.764 54.109 56.048 -0.292 0.000 1.506 192 H CB 1.184 30.808 29.762 -0.230 0.000 1.514 192 H HN 0.506 nan 8.280 nan 0.000 0.502 193 P HA 0.008 nan 4.420 nan 0.000 0.264 193 P C 0.813 178.078 177.300 -0.060 0.000 1.183 193 P CA 0.280 63.334 63.100 -0.077 0.000 0.763 193 P CB 1.592 33.330 31.700 0.062 0.000 0.807 194 I N 0.569 121.093 120.570 -0.077 0.000 3.300 194 I HA -0.040 4.128 4.170 -0.004 0.000 0.279 194 I C 1.490 177.592 176.117 -0.024 0.000 1.172 194 I CA 0.802 62.068 61.300 -0.056 0.000 1.431 194 I CB 0.311 38.264 38.000 -0.079 0.000 1.240 194 I HN 0.496 nan 8.210 nan 0.000 0.453 195 S N -1.336 114.355 115.700 -0.015 0.000 3.287 195 S HA 0.258 4.726 4.470 -0.004 0.000 0.324 195 S C -0.122 174.473 174.600 -0.009 0.000 1.205 195 S CA -0.617 57.592 58.200 0.015 0.000 1.020 195 S CB 0.892 64.128 63.200 0.059 0.000 1.398 195 S HN 0.016 nan 8.310 nan 0.000 0.679 196 D N 0.188 120.583 120.400 -0.009 0.000 2.333 196 D HA 0.130 4.768 4.640 -0.004 0.000 0.208 196 D C 0.709 176.728 176.300 -0.469 0.000 0.984 196 D CA 1.132 54.992 54.000 -0.233 0.000 0.873 196 D CB -0.072 40.537 40.800 -0.318 0.000 0.935 196 D HN 0.628 nan 8.370 nan 0.000 0.521 197 H N -0.368 118.691 119.070 -0.017 0.000 3.241 197 H HA 0.338 4.892 4.556 -0.004 0.000 0.260 197 H C 0.193 175.496 175.328 -0.042 0.000 1.084 197 H CA -0.052 55.984 56.048 -0.021 0.000 1.203 197 H CB 1.108 30.859 29.762 -0.019 0.000 1.524 197 H HN -0.017 nan 8.280 nan 0.000 0.521 198 E N 0.270 120.492 120.200 0.036 0.000 2.320 198 E HA 0.802 5.149 4.350 -0.004 0.000 0.264 198 E C -0.896 175.634 176.600 -0.116 0.000 0.923 198 E CA -1.151 55.218 56.400 -0.051 0.000 0.796 198 E CB 2.765 32.431 29.700 -0.056 0.000 1.262 198 E HN 0.217 nan 8.360 nan 0.000 0.428 199 A N 0.602 123.293 122.820 -0.216 0.000 2.586 199 A HA 0.586 4.904 4.320 -0.004 0.000 0.291 199 A C -1.178 176.142 177.584 -0.440 0.000 1.062 199 A CA -0.662 51.167 52.037 -0.348 0.000 0.666 199 A CB 1.863 20.574 19.000 -0.483 0.000 1.281 199 A HN 0.391 nan 8.150 nan 0.000 0.421 200 T N 1.212 115.474 114.554 -0.488 0.000 2.855 200 T HA 0.644 4.992 4.350 -0.004 0.000 0.281 200 T C -0.727 173.639 174.700 -0.557 0.000 1.007 200 T CA -0.222 61.611 62.100 -0.446 0.000 1.009 200 T CB 0.727 69.430 68.868 -0.275 0.000 0.983 200 T HN 0.451 nan 8.240 nan 0.000 0.455 201 L N 3.107 123.989 121.223 -0.569 0.000 2.319 201 L HA 0.592 4.930 4.340 -0.004 0.000 0.281 201 L C 0.023 176.759 176.870 -0.224 0.000 1.005 201 L CA -0.802 53.733 54.840 -0.508 0.000 0.828 201 L CB 1.573 43.150 42.059 -0.804 0.000 1.227 201 L HN 0.407 nan 8.230 nan 0.000 0.415 202 R N 2.773 123.253 120.500 -0.033 0.000 2.343 202 R HA 0.407 4.744 4.340 -0.004 0.000 0.320 202 R C -1.007 175.336 176.300 0.071 0.000 0.956 202 R CA -0.311 55.745 56.100 -0.073 0.000 0.836 202 R CB 1.386 31.409 30.300 -0.461 0.000 1.151 202 R HN 0.676 nan 8.270 nan 0.000 0.450 203 c N 6.846 125.572 118.600 0.210 0.000 2.325 203 c HA 0.526 5.093 4.570 -0.004 0.000 0.347 203 c C -0.855 173.194 174.090 -0.069 0.000 1.263 203 c CA -0.631 55.727 56.329 0.049 0.000 1.806 203 c CB -0.799 41.575 42.510 -0.227 0.000 2.405 203 c HN 0.881 nan 8.230 nan 0.000 0.537 204 W N 4.043 125.308 121.300 -0.059 0.000 2.512 204 W HA 0.617 5.275 4.660 -0.004 0.000 0.335 204 W C -0.036 176.531 176.519 0.080 0.000 1.088 204 W CA -0.513 56.840 57.345 0.012 0.000 1.236 204 W CB 1.299 30.628 29.460 -0.219 0.000 1.307 204 W HN 0.873 nan 8.180 nan 0.000 0.567 205 A N 3.757 126.852 122.820 0.458 0.000 2.411 205 A HA 0.794 5.112 4.320 -0.004 0.000 0.285 205 A C -1.501 176.464 177.584 0.636 0.000 1.129 205 A CA -0.579 51.672 52.037 0.357 0.000 0.736 205 A CB 0.322 19.355 19.000 0.056 0.000 1.186 205 A HN 0.655 nan 8.150 nan 0.000 0.445 206 L N 1.312 122.851 121.223 0.526 0.000 2.354 206 L HA 0.749 5.086 4.340 -0.004 0.000 0.269 206 L C 1.153 178.212 176.870 0.316 0.000 1.005 206 L CA -0.386 54.708 54.840 0.424 0.000 0.819 206 L CB 2.033 44.272 42.059 0.300 0.000 1.311 206 L HN 1.206 nan 8.230 nan 0.000 0.423 207 G N 1.884 110.754 108.800 0.116 0.000 2.323 207 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.292 207 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.292 207 G C -0.362 174.589 174.900 0.084 0.000 1.040 207 G CA 0.539 45.658 45.100 0.032 0.000 0.942 207 G HN 0.508 nan 8.290 nan 0.000 0.506 208 F N -1.962 118.045 119.950 0.095 0.000 2.457 208 F HA 0.911 5.436 4.527 -0.003 0.000 0.330 208 F C -0.125 175.849 175.800 0.290 0.000 1.069 208 F CA -2.869 55.129 58.000 -0.004 0.000 1.009 208 F CB 1.190 39.986 39.000 -0.340 0.000 1.276 208 F HN 0.246 nan 8.300 nan 0.000 0.492 209 Y N 1.298 121.827 120.300 0.382 0.000 2.465 209 Y HA 0.416 4.964 4.550 -0.003 0.000 0.323 209 Y C -2.999 173.165 175.900 0.440 0.000 1.191 209 Y CA -2.283 56.071 58.100 0.423 0.000 1.082 209 Y CB 1.871 40.482 38.460 0.252 0.000 1.334 209 Y HN 0.519 nan 8.280 nan 0.000 0.449 210 P HA 0.158 nan 4.420 nan 0.000 0.282 210 P C 0.052 177.243 177.300 -0.182 0.000 1.286 210 P CA 0.725 63.357 63.100 -0.780 0.000 0.777 210 P CB 0.751 32.093 31.700 -0.597 0.000 1.184 211 A N -0.880 121.609 122.820 -0.552 0.000 1.969 211 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 211 A C 1.198 178.726 177.584 -0.093 0.000 1.169 211 A CA 0.930 52.572 52.037 -0.657 0.000 0.635 211 A CB -1.268 16.995 19.000 -1.227 0.000 0.810 211 A HN 0.680 nan 8.150 nan 0.000 0.445 212 E N -0.403 119.709 120.200 -0.148 0.000 2.652 212 E HA 0.277 4.624 4.350 -0.004 0.000 0.255 212 E C -0.474 176.086 176.600 -0.066 0.000 0.952 212 E CA 0.490 56.819 56.400 -0.118 0.000 0.947 212 E CB -0.010 29.585 29.700 -0.175 0.000 0.912 212 E HN 0.434 nan 8.360 nan 0.000 0.489 213 I N 2.814 123.337 120.570 -0.079 0.000 2.897 213 I HA 0.256 4.424 4.170 -0.004 0.000 0.299 213 I C -1.507 174.544 176.117 -0.110 0.000 1.527 213 I CA -0.390 60.840 61.300 -0.117 0.000 0.979 213 I CB 2.371 40.205 38.000 -0.276 0.000 1.360 213 I HN 0.486 nan 8.210 nan 0.000 0.495 214 T N 6.190 120.676 114.554 -0.112 0.000 2.890 214 T HA 0.565 4.913 4.350 -0.004 0.000 0.295 214 T C -0.929 173.722 174.700 -0.082 0.000 0.993 214 T CA -0.391 61.658 62.100 -0.084 0.000 0.979 214 T CB 0.951 69.778 68.868 -0.069 0.000 0.967 214 T HN 0.260 nan 8.240 nan 0.000 0.441 215 L N 3.244 124.427 121.223 -0.067 0.000 2.333 215 L HA 0.753 5.091 4.340 -0.004 0.000 0.280 215 L C -0.058 176.793 176.870 -0.033 0.000 1.004 215 L CA -0.698 54.100 54.840 -0.069 0.000 0.820 215 L CB 1.918 43.943 42.059 -0.058 0.000 1.247 215 L HN 0.596 nan 8.230 nan 0.000 0.416 216 T N 0.113 114.634 114.554 -0.055 0.000 2.894 216 T HA 0.464 4.812 4.350 -0.004 0.000 0.309 216 T C -1.497 173.216 174.700 0.021 0.000 1.208 216 T CA -0.629 61.486 62.100 0.026 0.000 1.016 216 T CB 1.660 70.535 68.868 0.012 0.000 1.192 216 T HN 0.340 nan 8.240 nan 0.000 0.491 217 W N 1.499 122.899 121.300 0.166 0.000 2.666 217 W HA 0.623 5.281 4.660 -0.004 0.000 0.334 217 W C 0.016 176.694 176.519 0.264 0.000 1.051 217 W CA -0.576 56.931 57.345 0.270 0.000 1.224 217 W CB 1.464 31.104 29.460 0.299 0.000 1.405 217 W HN 0.404 nan 8.180 nan 0.000 0.513 218 Q N 1.828 121.960 119.800 0.553 0.000 2.394 218 Q HA 0.284 4.622 4.340 -0.004 0.000 0.273 218 Q C -1.131 175.132 176.000 0.438 0.000 1.089 218 Q CA -1.168 54.679 55.803 0.073 0.000 0.812 218 Q CB 2.976 31.700 28.738 -0.023 0.000 1.353 218 Q HN 0.448 nan 8.270 nan 0.000 0.438 219 Q N 2.008 121.996 119.800 0.313 0.000 2.394 219 Q HA 0.200 4.538 4.340 -0.004 0.000 0.259 219 Q C -1.354 174.725 176.000 0.132 0.000 1.021 219 Q CA -0.078 56.106 55.803 0.635 0.000 0.805 219 Q CB 0.372 29.293 28.738 0.304 0.000 1.226 219 Q HN 0.680 nan 8.270 nan 0.000 0.476 220 D N 3.698 124.117 120.400 0.031 0.000 2.718 220 D HA -0.205 4.433 4.640 -0.004 0.000 0.242 220 D C 0.779 177.082 176.300 0.004 0.000 1.123 220 D CA 1.272 55.283 54.000 0.018 0.000 0.690 220 D CB -1.145 39.658 40.800 0.006 0.000 1.059 220 D HN 1.058 nan 8.370 nan 0.000 0.429 221 G N -0.812 107.997 108.800 0.016 0.000 2.302 221 G HA2 -0.470 3.488 3.960 -0.004 0.000 0.263 221 G HA3 -0.470 3.488 3.960 -0.004 0.000 0.263 221 G C 0.737 175.567 174.900 -0.117 0.000 0.995 221 G CA 1.130 46.219 45.100 -0.018 0.000 0.622 221 G HN 0.578 nan 8.290 nan 0.000 0.538 222 E N -0.042 120.060 120.200 -0.163 0.000 2.726 222 E HA 0.442 4.790 4.350 -0.004 0.000 0.329 222 E C 1.257 177.531 176.600 -0.543 0.000 0.595 222 E CA 0.711 56.965 56.400 -0.244 0.000 1.965 222 E CB -0.207 29.412 29.700 -0.135 0.000 1.717 222 E HN 1.710 nan 8.360 nan 0.000 0.531 223 G N 0.042 108.198 108.800 -1.074 0.000 3.396 223 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.682 223 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.682 223 G C -0.315 174.424 174.900 -0.269 0.000 0.924 223 G CA 0.240 44.336 45.100 -1.674 0.000 0.770 223 G HN 0.548 nan 8.290 nan 0.000 0.484 224 H N 0.294 119.393 119.070 0.048 0.000 1.832 224 H HA -0.076 4.479 4.556 -0.003 0.000 0.118 224 H C 2.293 177.652 175.328 0.052 0.000 0.946 224 H CA 1.992 58.078 56.048 0.063 0.000 0.439 224 H CB -0.556 29.279 29.762 0.121 0.000 0.339 224 H HN 1.996 nan 8.280 nan 0.000 0.236 225 T N -0.719 113.935 114.554 0.167 0.000 8.545 225 T HA -0.326 4.021 4.350 -0.004 0.000 0.372 225 T C 1.196 175.946 174.700 0.083 0.000 1.696 225 T CA 2.118 64.276 62.100 0.097 0.000 2.567 225 T CB -1.113 67.794 68.868 0.065 0.000 2.873 225 T HN 0.408 nan 8.240 nan 0.000 1.271 226 Q N 1.645 121.510 119.800 0.108 0.000 0.662 226 Q HA 0.093 4.431 4.340 -0.004 0.000 0.907 226 Q C -0.094 175.918 176.000 0.019 0.000 0.852 226 Q CA 1.270 57.099 55.803 0.043 0.000 0.879 226 Q CB -0.188 28.555 28.738 0.009 0.000 1.239 226 Q HN 0.657 nan 8.270 nan 0.000 0.143 227 D N 0.677 121.068 120.400 -0.014 0.000 2.378 227 D HA 0.229 4.867 4.640 -0.004 0.000 0.265 227 D C -1.334 174.952 176.300 -0.023 0.000 1.229 227 D CA -0.002 53.983 54.000 -0.024 0.000 0.914 227 D CB 1.157 41.924 40.800 -0.055 0.000 1.140 227 D HN 0.078 nan 8.370 nan 0.000 0.516 228 T N 1.210 115.786 114.554 0.036 0.000 2.781 228 T HA 0.204 4.552 4.350 -0.004 0.000 0.305 228 T C 0.300 175.044 174.700 0.074 0.000 1.001 228 T CA -0.518 61.633 62.100 0.085 0.000 0.950 228 T CB 1.361 70.312 68.868 0.138 0.000 0.955 228 T HN 0.195 nan 8.240 nan 0.000 0.471 229 E N 3.077 123.326 120.200 0.082 0.000 2.331 229 E HA 0.433 4.780 4.350 -0.004 0.000 0.272 229 E C -1.115 175.526 176.600 0.069 0.000 1.036 229 E CA -0.715 55.729 56.400 0.074 0.000 0.864 229 E CB 0.598 30.370 29.700 0.121 0.000 1.035 229 E HN 0.327 nan 8.360 nan 0.000 0.408 230 L N 6.240 127.424 121.223 -0.065 0.000 2.518 230 L HA 0.228 4.566 4.340 -0.004 0.000 0.262 230 L C -0.956 175.715 176.870 -0.331 0.000 0.982 230 L CA -0.773 53.973 54.840 -0.157 0.000 0.873 230 L CB 1.493 43.513 42.059 -0.065 0.000 1.198 230 L HN 0.463 nan 8.230 nan 0.000 0.427 231 V N 1.164 120.668 119.914 -0.683 0.000 2.963 231 V HA 0.304 4.422 4.120 -0.004 0.000 0.306 231 V C 0.562 176.435 176.094 -0.368 0.000 1.077 231 V CA -0.575 61.328 62.300 -0.660 0.000 1.124 231 V CB 0.847 32.006 31.823 -1.107 0.000 0.987 231 V HN 0.905 nan 8.190 nan 0.000 0.487 232 E N 2.101 122.155 120.200 -0.243 0.000 2.414 232 E HA 0.085 4.433 4.350 -0.004 0.000 0.263 232 E C -0.039 176.504 176.600 -0.095 0.000 1.000 232 E CA -0.298 56.021 56.400 -0.134 0.000 0.914 232 E CB 0.571 30.215 29.700 -0.093 0.000 0.948 232 E HN 0.905 nan 8.360 nan 0.000 0.444 233 T N 5.383 119.919 114.554 -0.030 0.000 2.908 233 T HA 0.045 4.392 4.350 -0.004 0.000 0.301 233 T C 0.132 174.899 174.700 0.111 0.000 1.019 233 T CA 0.251 62.392 62.100 0.067 0.000 1.152 233 T CB 0.083 68.996 68.868 0.075 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.411 124.014 120.500 0.173 0.000 2.750 234 R HA 0.607 4.945 4.340 -0.004 0.000 0.281 234 R C -3.184 173.254 176.300 0.230 0.000 0.972 234 R CA -2.486 53.723 56.100 0.182 0.000 0.912 234 R CB 1.321 31.689 30.300 0.112 0.000 1.187 234 R HN 0.274 nan 8.270 nan 0.000 0.464 235 P HA 0.078 nan 4.420 nan 0.000 0.275 235 P C -0.185 177.061 177.300 -0.090 0.000 1.228 235 P CA -0.181 62.861 63.100 -0.097 0.000 0.786 235 P CB 1.605 33.255 31.700 -0.084 0.000 0.927 236 A N 2.407 125.116 122.820 -0.184 0.000 2.021 236 A HA 0.341 4.659 4.320 -0.004 0.000 0.216 236 A C 1.620 179.161 177.584 -0.072 0.000 1.163 236 A CA 1.396 53.380 52.037 -0.087 0.000 0.676 236 A CB -1.082 17.859 19.000 -0.100 0.000 0.818 236 A HN 0.691 nan 8.150 nan 0.000 0.453 237 G N -0.056 108.676 108.800 -0.114 0.000 2.231 237 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.206 237 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.206 237 G C 0.156 175.013 174.900 -0.072 0.000 0.996 237 G CA 0.687 45.745 45.100 -0.071 0.000 0.645 237 G HN 0.844 nan 8.290 nan 0.000 0.498 238 D N -0.691 119.652 120.400 -0.094 0.000 2.593 238 D HA 0.478 5.116 4.640 -0.004 0.000 0.241 238 D C 1.604 177.848 176.300 -0.093 0.000 1.257 238 D CA 0.472 54.429 54.000 -0.072 0.000 0.828 238 D CB -0.052 40.717 40.800 -0.052 0.000 1.049 238 D HN 1.458 nan 8.370 nan 0.000 0.490 239 G N -0.091 108.623 108.800 -0.142 0.000 2.241 239 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.244 239 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.244 239 G C 0.625 175.387 174.900 -0.230 0.000 0.998 239 G CA 0.539 45.553 45.100 -0.143 0.000 0.621 239 G HN 0.865 nan 8.290 nan 0.000 0.519 240 T N -1.432 112.954 114.554 -0.279 0.000 2.910 240 T HA 0.797 5.145 4.350 -0.004 0.000 0.279 240 T C -0.079 174.220 174.700 -0.669 0.000 0.989 240 T CA -0.635 61.300 62.100 -0.274 0.000 0.968 240 T CB 1.975 70.772 68.868 -0.118 0.000 1.135 240 T HN 0.454 nan 8.240 nan 0.000 0.562 241 F N -0.281 119.413 119.950 -0.427 0.000 2.611 241 F HA 0.622 5.147 4.527 -0.003 0.000 0.324 241 F C 0.360 175.604 175.800 -0.927 0.000 1.061 241 F CA -0.986 56.639 58.000 -0.625 0.000 0.954 241 F CB 2.276 40.903 39.000 -0.622 0.000 1.301 241 F HN 0.614 nan 8.300 nan 0.000 0.482 242 Q N 0.815 120.532 119.800 -0.137 0.000 2.495 242 Q HA 0.713 5.051 4.340 -0.004 0.000 0.287 242 Q C -1.520 174.753 176.000 0.454 0.000 1.078 242 Q CA -1.406 54.548 55.803 0.252 0.000 0.793 242 Q CB 3.811 32.730 28.738 0.301 0.000 1.459 242 Q HN 0.568 nan 8.270 nan 0.000 0.422 243 K N 0.858 121.571 120.400 0.521 0.000 2.675 243 K HA 0.350 4.668 4.320 -0.004 0.000 0.280 243 K C -2.129 174.619 176.600 0.247 0.000 0.993 243 K CA -0.549 55.898 56.287 0.266 0.000 0.863 243 K CB 1.685 34.352 32.500 0.278 0.000 1.438 243 K HN 0.810 nan 8.250 nan 0.000 0.389 244 W N 1.081 122.349 121.300 -0.054 0.000 3.118 244 W HA 0.809 5.467 4.660 -0.004 0.000 0.328 244 W C -1.922 174.503 176.519 -0.155 0.000 1.239 244 W CA -1.060 56.147 57.345 -0.230 0.000 1.176 244 W CB 1.456 30.486 29.460 -0.718 0.000 1.433 244 W HN 0.688 nan 8.180 nan 0.000 0.562 245 A N 1.558 124.606 122.820 0.381 0.000 2.356 245 A HA 0.864 5.182 4.320 -0.004 0.000 0.310 245 A C -1.154 176.787 177.584 0.594 0.000 1.075 245 A CA -0.524 51.756 52.037 0.405 0.000 0.746 245 A CB 1.228 20.381 19.000 0.254 0.000 1.221 245 A HN 1.204 nan 8.150 nan 0.000 0.443 246 A N 1.179 124.283 122.820 0.473 0.000 2.380 246 A HA 0.861 5.179 4.320 -0.004 0.000 0.315 246 A C -0.954 176.589 177.584 -0.069 0.000 1.101 246 A CA -0.646 51.505 52.037 0.188 0.000 0.771 246 A CB 1.683 20.730 19.000 0.079 0.000 1.287 246 A HN 2.080 nan 8.150 nan 0.000 0.436 247 V N 2.071 121.719 119.914 -0.444 0.000 2.888 247 V HA 0.592 4.710 4.120 -0.004 0.000 0.309 247 V C -1.174 174.588 176.094 -0.553 0.000 1.114 247 V CA -0.484 61.490 62.300 -0.543 0.000 0.940 247 V CB 2.122 33.394 31.823 -0.917 0.000 1.021 247 V HN 0.809 nan 8.190 nan 0.000 0.426 248 V N 7.110 126.785 119.914 -0.399 0.000 2.406 248 V HA 0.539 4.656 4.120 -0.004 0.000 0.272 248 V C -0.054 175.783 176.094 -0.430 0.000 1.043 248 V CA -0.122 61.960 62.300 -0.362 0.000 0.915 248 V CB 1.362 33.053 31.823 -0.220 0.000 0.988 248 V HN 0.680 nan 8.190 nan 0.000 0.466 249 V N 7.146 126.764 119.914 -0.494 0.000 2.864 249 V HA 0.494 4.612 4.120 -0.004 0.000 0.314 249 V C -2.496 173.441 176.094 -0.262 0.000 1.073 249 V CA -2.268 59.728 62.300 -0.507 0.000 0.956 249 V CB 2.489 33.776 31.823 -0.893 0.000 1.023 249 V HN 0.674 nan 8.190 nan 0.000 0.435 250 P HA 0.187 nan 4.420 nan 0.000 0.275 250 P C -0.453 176.835 177.300 -0.021 0.000 1.227 250 P CA -0.169 62.909 63.100 -0.038 0.000 0.781 250 P CB 0.540 32.251 31.700 0.018 0.000 0.906 251 S N 2.041 117.740 115.700 -0.003 0.000 2.533 251 S HA 0.391 4.859 4.470 -0.004 0.000 0.282 251 S C 1.271 175.898 174.600 0.045 0.000 1.304 251 S CA 0.552 58.763 58.200 0.019 0.000 1.063 251 S CB -0.598 62.600 63.200 -0.002 0.000 0.881 251 S HN 0.933 nan 8.310 nan 0.000 0.493 252 G N 3.084 111.930 108.800 0.076 0.000 2.259 252 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.217 252 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.217 252 G C 0.298 175.265 174.900 0.112 0.000 1.001 252 G CA 0.124 45.275 45.100 0.085 0.000 0.627 252 G HN 0.710 nan 8.290 nan 0.000 0.501 253 E N 0.422 120.696 120.200 0.124 0.000 2.501 253 E HA 0.268 4.616 4.350 -0.004 0.000 0.200 253 E C 1.466 178.234 176.600 0.279 0.000 1.016 253 E CA 0.148 56.657 56.400 0.181 0.000 0.921 253 E CB 0.236 30.050 29.700 0.191 0.000 1.034 253 E HN 0.535 nan 8.360 nan 0.000 0.468 254 E N 1.309 121.639 120.200 0.217 0.000 2.171 254 E HA -0.257 4.091 4.350 -0.004 0.000 0.197 254 E C 1.685 178.526 176.600 0.402 0.000 0.997 254 E CA 1.316 57.860 56.400 0.240 0.000 0.810 254 E CB -0.098 29.738 29.700 0.227 0.000 0.738 254 E HN 0.295 nan 8.360 nan 0.000 0.467 255 Q N 0.338 120.341 119.800 0.338 0.000 2.135 255 Q HA -0.093 4.245 4.340 -0.004 0.000 0.204 255 Q C 1.911 178.068 176.000 0.261 0.000 0.981 255 Q CA 1.301 57.278 55.803 0.289 0.000 0.856 255 Q CB -0.203 28.649 28.738 0.191 0.000 0.902 255 Q HN 0.210 nan 8.270 nan 0.000 0.425 256 R N -0.286 120.341 120.500 0.211 0.000 2.303 256 R HA -0.088 4.249 4.340 -0.004 0.000 0.225 256 R C -0.177 176.102 176.300 -0.035 0.000 1.114 256 R CA 0.582 56.703 56.100 0.036 0.000 1.007 256 R CB -0.164 30.061 30.300 -0.125 0.000 0.861 256 R HN 0.243 nan 8.270 nan 0.000 0.471 257 Y N 0.447 120.885 120.300 0.230 0.000 2.330 257 Y HA 0.212 4.760 4.550 -0.003 0.000 0.336 257 Y C 0.623 176.834 175.900 0.519 0.000 1.036 257 Y CA -0.838 57.482 58.100 0.366 0.000 1.125 257 Y CB 1.634 40.213 38.460 0.199 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.469 258 T N -0.616 114.333 114.554 0.659 0.000 2.876 258 T HA 0.474 4.822 4.350 -0.004 0.000 0.289 258 T C -0.788 174.024 174.700 0.186 0.000 1.014 258 T CA -0.852 61.473 62.100 0.374 0.000 0.986 258 T CB 1.163 70.147 68.868 0.194 0.000 1.021 258 T HN 0.772 nan 8.240 nan 0.000 0.458 259 c N 3.221 121.612 118.600 -0.349 0.000 2.365 259 c HA 0.750 5.318 4.570 -0.004 0.000 0.351 259 c C -0.779 173.041 174.090 -0.449 0.000 1.240 259 c CA -0.138 55.757 56.329 -0.723 0.000 2.062 259 c CB -0.840 41.037 42.510 -1.055 0.000 2.387 259 c HN 1.043 nan 8.230 nan 0.000 0.537 260 H N 2.259 121.163 119.070 -0.277 0.000 2.589 260 H HA 0.680 5.234 4.556 -0.003 0.000 0.351 260 H C -0.641 174.596 175.328 -0.153 0.000 1.074 260 H CA -0.350 55.606 56.048 -0.152 0.000 1.203 260 H CB 1.732 31.438 29.762 -0.094 0.000 1.558 260 H HN 0.506 nan 8.280 nan 0.000 0.522 261 V N 3.288 123.187 119.914 -0.025 0.000 2.735 261 V HA 0.425 4.542 4.120 -0.004 0.000 0.310 261 V C -0.679 175.399 176.094 -0.026 0.000 1.061 261 V CA -0.842 61.425 62.300 -0.055 0.000 0.913 261 V CB 2.037 33.810 31.823 -0.083 0.000 1.005 261 V HN 0.739 nan 8.190 nan 0.000 0.428 262 Q N 2.357 122.134 119.800 -0.037 0.000 2.347 262 Q HA 0.684 5.022 4.340 -0.004 0.000 0.271 262 Q C -1.516 174.479 176.000 -0.009 0.000 1.064 262 Q CA -0.794 54.997 55.803 -0.020 0.000 0.800 262 Q CB 3.085 31.802 28.738 -0.035 0.000 1.304 262 Q HN 0.883 nan 8.270 nan 0.000 0.438 263 H N 0.083 119.100 119.070 -0.089 0.000 3.029 263 H HA 0.089 4.643 4.556 -0.003 0.000 0.358 263 H C -0.018 175.283 175.328 -0.044 0.000 1.129 263 H CA -0.327 55.666 56.048 -0.093 0.000 1.230 263 H CB 1.754 31.448 29.762 -0.114 0.000 1.827 263 H HN 0.787 nan 8.280 nan 0.000 0.530 264 E N 2.528 122.424 120.200 -0.507 0.000 2.160 264 E HA -0.136 4.212 4.350 -0.004 0.000 0.195 264 E C 1.548 178.119 176.600 -0.049 0.000 0.991 264 E CA 1.403 57.656 56.400 -0.244 0.000 0.810 264 E CB -0.219 29.319 29.700 -0.271 0.000 0.742 264 E HN 0.865 nan 8.360 nan 0.000 0.466 265 G N 0.482 109.365 108.800 0.139 0.000 2.679 265 G HA2 -0.034 3.923 3.960 -0.004 0.000 0.212 265 G HA3 -0.034 3.923 3.960 -0.004 0.000 0.212 265 G C 0.618 175.646 174.900 0.215 0.000 1.137 265 G CA -0.085 45.203 45.100 0.313 0.000 0.787 265 G HN 0.070 nan 8.290 nan 0.000 0.534 266 L N 1.453 122.786 121.223 0.183 0.000 2.276 266 L HA 0.251 4.589 4.340 -0.004 0.000 0.286 266 L C -0.648 176.258 176.870 0.060 0.000 1.061 266 L CA -1.829 53.073 54.840 0.104 0.000 0.807 266 L CB 1.845 43.957 42.059 0.089 0.000 1.177 266 L HN -0.038 nan 8.230 nan 0.000 0.429 267 P HA -0.164 nan 4.420 nan 0.000 0.215 267 P C -0.261 177.053 177.300 0.025 0.000 1.157 267 P CA 1.337 64.458 63.100 0.035 0.000 0.874 267 P CB 0.220 31.941 31.700 0.035 0.000 0.790 268 E N -0.359 119.856 120.200 0.024 0.000 2.331 268 E HA 0.444 4.792 4.350 -0.004 0.000 0.275 268 E C -2.838 173.773 176.600 0.018 0.000 0.895 268 E CA -2.738 53.672 56.400 0.018 0.000 0.753 268 E CB 1.227 30.937 29.700 0.015 0.000 1.216 268 E HN -0.091 nan 8.360 nan 0.000 0.434 269 P HA -0.106 nan 4.420 nan 0.000 0.264 269 P C -0.360 176.947 177.300 0.012 0.000 1.173 269 P CA -0.066 63.047 63.100 0.021 0.000 0.761 269 P CB 0.531 32.252 31.700 0.036 0.000 0.794 270 V N 3.028 122.938 119.914 -0.007 0.000 2.630 270 V HA 0.429 4.547 4.120 -0.004 0.000 0.305 270 V C 0.506 176.523 176.094 -0.128 0.000 1.046 270 V CA -0.206 62.067 62.300 -0.044 0.000 0.934 270 V CB 1.952 33.755 31.823 -0.034 0.000 1.003 270 V HN 0.602 nan 8.190 nan 0.000 0.451 271 T N 5.587 120.037 114.554 -0.173 0.000 2.840 271 T HA 0.612 4.959 4.350 -0.004 0.000 0.287 271 T C -0.803 173.786 174.700 -0.184 0.000 0.991 271 T CA -0.386 61.521 62.100 -0.323 0.000 0.964 271 T CB 0.909 69.578 68.868 -0.331 0.000 0.954 271 T HN 0.217 nan 8.240 nan 0.000 0.438 272 L N 2.528 123.637 121.223 -0.189 0.000 2.303 272 L HA 0.648 4.986 4.340 -0.004 0.000 0.266 272 L C 1.083 177.966 176.870 0.021 0.000 1.011 272 L CA -0.648 54.158 54.840 -0.056 0.000 0.818 272 L CB 1.965 44.001 42.059 -0.037 0.000 1.326 272 L HN 0.665 nan 8.230 nan 0.000 0.435 273 R N -0.361 120.227 120.500 0.145 0.000 2.702 273 R HA 0.076 4.414 4.340 -0.004 0.000 0.223 273 R C -0.974 175.599 176.300 0.456 0.000 0.953 273 R CA -0.099 56.164 56.100 0.272 0.000 1.068 273 R CB 1.497 31.909 30.300 0.186 0.000 1.600 273 R HN 0.612 nan 8.270 nan 0.000 0.602 274 W N 0.000 121.392 121.300 0.153 0.000 2.388 274 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 274 W CA 0.000 57.436 57.345 0.152 0.000 1.226 274 W CB 0.000 29.582 29.460 0.204 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535