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 3kda_1_D DATA FIRST_RESID 25 DATA SEQUENCE AEEFPVPNGF ESAYREVDGV KLHYVKGGQG PLVMLVHGFG QTWYEWHQLM DATA SEQUENCE PELAKRFTVI APDLPGLGQS EPPKTGYSGE QVAVYLHKLA RQFSPDRPFD DATA SEQUENCE LVAHDIGIWN TYPMVVKNQA DIARLVYMEA PIPDARIYRF PAFTAQGESL DATA SEQUENCE VWHFSFFAAD DRLAETLIAG KERFFLEHFI KSHASNTEVF SERLLDLYAR DATA SEQUENCE SYAKPHSLNA SFEYYRALNE SVRQNAELAK TRLQMPTMTL AGGGAGGMGT DATA SEQUENCE FQLEQMKAYA EDVEGHVLPG cGHWLPEEcA APMNRLVIDF LSRGRHHH 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.579 177.584 -0.009 0.000 1.274 25 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 25 A CB 0.000 19.002 19.000 0.004 0.000 0.831 26 E N 0.774 120.967 120.200 -0.011 0.000 2.216 26 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 26 E C 0.276 176.834 176.600 -0.071 0.000 0.997 26 E CA -0.392 56.013 56.400 0.009 0.000 0.817 26 E CB 1.131 30.874 29.700 0.072 0.000 1.096 26 E HN 0.471 nan 8.360 nan 0.000 0.393 27 E N 1.378 121.533 120.200 -0.074 0.000 2.208 27 E HA -0.014 4.335 4.350 -0.000 0.000 0.193 27 E C -0.236 175.854 176.600 -0.850 0.000 0.988 27 E CA 0.831 56.991 56.400 -0.400 0.000 0.828 27 E CB 0.193 29.703 29.700 -0.317 0.000 0.763 27 E HN 0.285 nan 8.360 nan 0.000 0.478 28 F N -0.492 119.377 119.950 -0.135 0.000 2.613 28 F HA 0.331 4.858 4.527 -0.001 0.000 0.310 28 F C -2.449 173.283 175.800 -0.114 0.000 1.085 28 F CA -3.090 54.656 58.000 -0.423 0.000 0.945 28 F CB 1.282 39.763 39.000 -0.864 0.000 1.298 28 F HN -0.305 nan 8.300 nan 0.000 0.455 29 P HA 0.152 nan 4.420 nan 0.000 0.271 29 P C -0.734 176.797 177.300 0.385 0.000 1.226 29 P CA -0.120 63.049 63.100 0.114 0.000 0.765 29 P CB 0.606 32.324 31.700 0.030 0.000 0.835 30 V N 6.806 126.915 119.914 0.326 0.000 2.488 30 V HA 0.200 4.320 4.120 -0.000 0.000 0.277 30 V C -1.714 174.529 176.094 0.248 0.000 1.046 30 V CA -1.413 61.080 62.300 0.321 0.000 0.986 30 V CB 0.328 32.238 31.823 0.144 0.000 0.989 30 V HN 0.560 nan 8.190 nan 0.000 0.475 31 P HA 0.091 nan 4.420 nan 0.000 0.269 31 P C 0.015 177.461 177.300 0.243 0.000 1.209 31 P CA -0.259 62.952 63.100 0.184 0.000 0.776 31 P CB 0.325 32.049 31.700 0.040 0.000 0.876 32 N N 1.119 119.943 118.700 0.208 0.000 2.454 32 N HA 0.127 4.866 4.740 -0.000 0.000 0.254 32 N C 1.365 177.027 175.510 0.254 0.000 1.228 32 N CA 1.677 54.841 53.050 0.190 0.000 0.900 32 N CB 0.309 38.874 38.487 0.129 0.000 1.089 32 N HN 0.769 nan 8.380 nan 0.000 0.449 33 G N 1.280 110.180 108.800 0.167 0.000 2.176 33 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 33 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 33 G C -0.240 174.642 174.900 -0.030 0.000 0.979 33 G CA -0.138 45.005 45.100 0.072 0.000 0.641 33 G HN 0.497 nan 8.290 nan 0.000 0.530 34 F N 1.091 121.046 119.950 0.009 0.000 2.523 34 F HA 0.653 5.179 4.527 -0.000 0.000 0.329 34 F C 0.405 176.170 175.800 -0.059 0.000 1.061 34 F CA -0.600 57.383 58.000 -0.028 0.000 0.967 34 F CB 1.668 40.653 39.000 -0.024 0.000 1.218 34 F HN 0.288 nan 8.300 nan 0.000 0.480 35 E N 0.052 120.289 120.200 0.061 0.000 2.248 35 E HA 0.489 4.839 4.350 -0.000 0.000 0.267 35 E C -1.372 175.134 176.600 -0.157 0.000 0.877 35 E CA -0.957 55.425 56.400 -0.031 0.000 0.759 35 E CB 1.959 31.631 29.700 -0.046 0.000 1.182 35 E HN 0.390 nan 8.360 nan 0.000 0.418 36 S N 2.197 117.788 115.700 -0.182 0.000 2.489 36 S HA 0.664 5.133 4.470 -0.000 0.000 0.277 36 S C -0.624 173.758 174.600 -0.364 0.000 1.230 36 S CA 0.216 58.228 58.200 -0.314 0.000 1.053 36 S CB 0.355 63.507 63.200 -0.080 0.000 0.955 36 S HN 0.720 nan 8.310 nan 0.000 0.488 37 A N 4.106 126.452 122.820 -0.790 0.000 2.568 37 A HA 0.843 5.162 4.320 -0.000 0.000 0.291 37 A C -2.127 174.825 177.584 -1.053 0.000 1.159 37 A CA -0.699 50.927 52.037 -0.686 0.000 0.679 37 A CB 0.885 19.594 19.000 -0.485 0.000 1.285 37 A HN 0.797 nan 8.150 nan 0.000 0.428 38 Y N -0.381 119.768 120.300 -0.252 0.000 2.524 38 Y HA 0.769 5.318 4.550 -0.001 0.000 0.347 38 Y C 0.128 176.176 175.900 0.247 0.000 1.005 38 Y CA -0.782 57.332 58.100 0.023 0.000 1.025 38 Y CB 2.037 40.537 38.460 0.067 0.000 1.275 38 Y HN 0.587 nan 8.280 nan 0.000 0.460 39 R N 1.186 121.978 120.500 0.488 0.000 2.621 39 R HA 0.317 4.657 4.340 -0.000 0.000 0.284 39 R C -1.154 175.287 176.300 0.235 0.000 0.998 39 R CA -1.014 55.285 56.100 0.332 0.000 0.895 39 R CB 2.280 32.763 30.300 0.304 0.000 1.195 39 R HN 0.687 nan 8.270 nan 0.000 0.450 40 E N 1.872 122.164 120.200 0.153 0.000 2.316 40 E HA 0.230 4.580 4.350 -0.000 0.000 0.275 40 E C -0.515 176.152 176.600 0.112 0.000 1.029 40 E CA -0.223 56.249 56.400 0.120 0.000 0.871 40 E CB 1.548 31.296 29.700 0.080 0.000 1.022 40 E HN 0.159 nan 8.360 nan 0.000 0.418 41 V N 3.830 123.834 119.914 0.150 0.000 2.447 41 V HA 0.059 4.179 4.120 -0.000 0.000 0.292 41 V C -0.486 175.753 176.094 0.241 0.000 1.021 41 V CA -0.839 61.566 62.300 0.175 0.000 0.850 41 V CB 1.494 33.459 31.823 0.236 0.000 1.005 41 V HN 0.661 nan 8.190 nan 0.000 0.426 42 D N 4.281 124.766 120.400 0.141 0.000 2.689 42 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 42 D C 1.356 177.760 176.300 0.173 0.000 1.148 42 D CA 1.927 56.005 54.000 0.130 0.000 0.656 42 D CB -1.066 39.779 40.800 0.075 0.000 1.050 42 D HN 1.458 nan 8.370 nan 0.000 0.426 43 G N -2.323 106.550 108.800 0.121 0.000 2.162 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 43 G C 0.306 175.254 174.900 0.081 0.000 0.976 43 G CA 0.282 45.435 45.100 0.088 0.000 0.655 43 G HN 0.674 nan 8.290 nan 0.000 0.533 44 V N 0.787 120.765 119.914 0.107 0.000 2.384 44 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 44 V C 0.545 176.673 176.094 0.056 0.000 1.020 44 V CA -0.874 61.438 62.300 0.020 0.000 0.850 44 V CB 1.784 33.505 31.823 -0.172 0.000 0.987 44 V HN 0.325 nan 8.190 nan 0.000 0.436 45 K N 5.658 126.094 120.400 0.060 0.000 2.292 45 K HA 0.456 4.776 4.320 -0.000 0.000 0.290 45 K C -0.902 175.826 176.600 0.214 0.000 1.083 45 K CA -0.303 56.064 56.287 0.135 0.000 0.918 45 K CB 0.254 32.807 32.500 0.088 0.000 1.089 45 K HN 0.596 nan 8.250 nan 0.000 0.473 46 L N 4.526 125.908 121.223 0.266 0.000 2.289 46 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 46 L C 0.482 177.576 176.870 0.374 0.000 1.049 46 L CA -0.854 54.162 54.840 0.294 0.000 0.804 46 L CB 1.127 43.335 42.059 0.247 0.000 1.195 46 L HN 0.631 nan 8.230 nan 0.000 0.428 47 H N 3.622 122.799 119.070 0.178 0.000 2.481 47 H HA 0.424 4.980 4.556 -0.000 0.000 0.339 47 H C -1.491 173.813 175.328 -0.041 0.000 1.131 47 H CA -0.372 55.556 56.048 -0.200 0.000 1.301 47 H CB 1.450 31.093 29.762 -0.198 0.000 1.476 47 H HN 0.583 nan 8.280 nan 0.000 0.529 48 Y N 0.773 120.465 120.300 -1.013 0.000 2.670 48 Y HA 0.514 5.064 4.550 -0.001 0.000 0.334 48 Y C -2.069 173.257 175.900 -0.958 0.000 1.185 48 Y CA -1.125 56.516 58.100 -0.764 0.000 1.053 48 Y CB 0.662 38.914 38.460 -0.347 0.000 1.298 48 Y HN 0.221 nan 8.280 nan 0.000 0.459 49 V N 2.107 121.686 119.914 -0.558 0.000 2.540 49 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 49 V C -0.730 175.354 176.094 -0.016 0.000 1.035 49 V CA -0.869 61.121 62.300 -0.517 0.000 0.873 49 V CB 1.550 32.727 31.823 -1.076 0.000 0.992 49 V HN 0.790 nan 8.190 nan 0.000 0.428 50 K N 2.679 123.143 120.400 0.105 0.000 2.464 50 K HA 0.833 5.153 4.320 -0.000 0.000 0.253 50 K C -0.499 176.012 176.600 -0.148 0.000 0.933 50 K CA -0.288 56.038 56.287 0.064 0.000 0.801 50 K CB 2.462 34.907 32.500 -0.092 0.000 1.271 50 K HN 0.950 nan 8.250 nan 0.000 0.430 51 G N 0.669 109.139 108.800 -0.550 0.000 2.559 51 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 51 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 51 G C -0.477 174.011 174.900 -0.687 0.000 1.424 51 G CA -0.191 44.250 45.100 -1.099 0.000 0.786 51 G HN 1.029 nan 8.290 nan 0.000 0.485 52 G N -0.984 107.510 108.800 -0.510 0.000 2.685 52 G HA2 0.481 4.441 3.960 -0.000 0.000 0.387 52 G HA3 0.481 4.441 3.960 -0.000 0.000 0.387 52 G C -0.507 174.278 174.900 -0.191 0.000 1.324 52 G CA 0.424 45.372 45.100 -0.252 0.000 0.878 52 G HN 1.777 nan 8.290 nan 0.000 0.527 53 Q N -0.980 118.719 119.800 -0.169 0.000 2.418 53 Q HA 0.775 5.115 4.340 -0.000 0.000 0.282 53 Q C 0.196 176.065 176.000 -0.217 0.000 1.044 53 Q CA -0.340 55.326 55.803 -0.227 0.000 0.813 53 Q CB 2.132 30.652 28.738 -0.363 0.000 1.428 53 Q HN 2.805 nan 8.270 nan 0.000 0.402 54 G N 0.456 109.164 108.800 -0.152 0.000 2.409 54 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.421 54 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.421 54 G C -3.012 171.927 174.900 0.066 0.000 1.259 54 G CA -0.784 44.291 45.100 -0.041 0.000 1.011 54 G HN 0.576 nan 8.290 nan 0.000 0.497 55 P HA 0.447 nan 4.420 nan 0.000 0.269 55 P C -0.067 177.418 177.300 0.308 0.000 1.215 55 P CA -0.442 62.798 63.100 0.234 0.000 0.780 55 P CB 0.621 32.504 31.700 0.305 0.000 0.898 56 L N 3.349 124.707 121.223 0.226 0.000 2.331 56 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 56 L C -0.893 176.064 176.870 0.144 0.000 1.106 56 L CA -0.035 54.897 54.840 0.153 0.000 0.824 56 L CB 0.682 42.794 42.059 0.090 0.000 1.142 56 L HN 0.046 nan 8.230 nan 0.000 0.443 57 V N 6.594 126.525 119.914 0.029 0.000 2.444 57 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 57 V C -0.014 176.031 176.094 -0.082 0.000 1.022 57 V CA -0.527 61.730 62.300 -0.072 0.000 0.850 57 V CB 1.425 33.077 31.823 -0.284 0.000 0.992 57 V HN 0.888 nan 8.190 nan 0.000 0.426 58 M N 6.370 125.944 119.600 -0.044 0.000 2.238 58 M HA 0.626 5.106 4.480 -0.000 0.000 0.350 58 M C -1.649 174.555 176.300 -0.160 0.000 1.138 58 M CA -0.381 54.859 55.300 -0.100 0.000 1.040 58 M CB 1.023 33.572 32.600 -0.085 0.000 1.639 58 M HN 0.547 nan 8.290 nan 0.000 0.451 59 L N 6.063 127.117 121.223 -0.282 0.000 2.305 59 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 59 L C -1.140 175.551 176.870 -0.298 0.000 1.013 59 L CA -0.995 53.458 54.840 -0.644 0.000 0.819 59 L CB 1.691 43.007 42.059 -1.238 0.000 1.227 59 L HN 0.443 nan 8.230 nan 0.000 0.417 60 V N 1.938 121.836 119.914 -0.026 0.000 2.378 60 V HA 0.253 4.373 4.120 -0.000 0.000 0.288 60 V C -0.041 176.381 176.094 0.548 0.000 1.016 60 V CA -0.815 61.642 62.300 0.262 0.000 0.840 60 V CB 1.072 32.973 31.823 0.130 0.000 0.994 60 V HN 0.848 nan 8.190 nan 0.000 0.431 61 H N 2.949 122.377 119.070 0.597 0.000 2.598 61 H HA 0.793 5.349 4.556 -0.001 0.000 0.371 61 H C 0.479 175.836 175.328 0.049 0.000 1.468 61 H CA 0.338 56.578 56.048 0.320 0.000 1.454 61 H CB 0.903 30.750 29.762 0.142 0.000 1.579 61 H HN 0.688 nan 8.280 nan 0.000 0.611 62 G N -0.872 107.928 108.800 -0.001 0.000 3.262 62 G HA2 0.316 4.276 3.960 -0.000 0.000 0.229 62 G HA3 0.316 4.276 3.960 -0.000 0.000 0.229 62 G C -1.294 173.618 174.900 0.019 0.000 1.280 62 G CA -0.998 44.002 45.100 -0.166 0.000 0.951 62 G HN 0.669 nan 8.290 nan 0.000 0.589 63 F N 0.885 120.754 119.950 -0.135 0.000 2.563 63 F HA 0.408 4.935 4.527 -0.001 0.000 0.363 63 F C 1.381 177.149 175.800 -0.053 0.000 1.123 63 F CA 1.537 59.505 58.000 -0.053 0.000 1.307 63 F CB 0.912 39.940 39.000 0.048 0.000 1.115 63 F HN 1.198 nan 8.300 nan 0.000 0.592 64 G N 3.407 111.396 108.800 -1.350 0.000 2.199 64 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.254 64 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.254 64 G C 0.002 174.382 174.900 -0.868 0.000 0.982 64 G CA 0.415 44.729 45.100 -1.310 0.000 0.632 64 G HN 0.768 nan 8.290 nan 0.000 0.529 65 Q N -1.067 118.381 119.800 -0.587 0.000 2.991 65 Q HA 0.752 5.092 4.340 -0.000 0.000 0.322 65 Q C 0.058 175.748 176.000 -0.518 0.000 0.978 65 Q CA -0.316 55.103 55.803 -0.641 0.000 0.787 65 Q CB 2.000 30.362 28.738 -0.626 0.000 1.492 65 Q HN 0.626 nan 8.270 nan 0.000 0.498 66 T N -3.904 110.244 114.554 -0.677 0.000 2.647 66 T HA 0.234 4.583 4.350 -0.000 0.000 0.295 66 T C 0.560 174.839 174.700 -0.702 0.000 1.126 66 T CA -0.766 60.730 62.100 -1.007 0.000 1.040 66 T CB 0.052 68.571 68.868 -0.582 0.000 1.472 66 T HN 0.941 nan 8.240 nan 0.000 0.500 67 W N 0.026 121.173 121.300 -0.256 0.000 2.321 67 W HA -0.264 4.395 4.660 -0.001 0.000 0.285 67 W C 1.297 177.867 176.519 0.085 0.000 1.213 67 W CA 1.340 58.762 57.345 0.129 0.000 1.205 67 W CB -1.222 28.332 29.460 0.157 0.000 1.134 67 W HN 0.731 nan 8.180 nan 0.000 0.549 68 Y N 3.754 123.144 120.300 -1.516 0.000 2.403 68 Y HA -0.221 4.328 4.550 -0.000 0.000 0.291 68 Y C 2.671 178.242 175.900 -0.548 0.000 1.143 68 Y CA 2.500 59.625 58.100 -1.624 0.000 1.257 68 Y CB -0.627 36.606 38.460 -2.045 0.000 0.984 68 Y HN 0.312 nan 8.280 nan 0.000 0.550 69 E N -1.666 118.270 120.200 -0.441 0.000 2.267 69 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 69 E C 1.117 177.371 176.600 -0.576 0.000 0.998 69 E CA 1.585 57.703 56.400 -0.470 0.000 0.830 69 E CB -0.911 28.456 29.700 -0.555 0.000 0.751 69 E HN 0.637 nan 8.360 nan 0.000 0.491 70 W N 1.751 122.967 121.300 -0.140 0.000 3.353 70 W HA 0.119 4.779 4.660 -0.000 0.000 0.304 70 W C 1.959 178.363 176.519 -0.191 0.000 1.273 70 W CA -0.033 57.246 57.345 -0.111 0.000 1.773 70 W CB -0.038 29.441 29.460 0.033 0.000 1.095 70 W HN 0.285 nan 8.180 nan 0.000 0.676 71 H N -0.178 118.758 119.070 -0.223 0.000 2.491 71 H HA -0.072 4.483 4.556 -0.001 0.000 0.290 71 H C 1.185 176.406 175.328 -0.178 0.000 1.050 71 H CA 1.346 57.246 56.048 -0.247 0.000 1.309 71 H CB -0.264 29.133 29.762 -0.609 0.000 1.392 71 H HN 0.318 nan 8.280 nan 0.000 0.554 72 Q N 0.112 119.511 119.800 -0.669 0.000 2.163 72 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 72 Q C 2.416 178.330 176.000 -0.143 0.000 0.954 72 Q CA 0.661 56.224 55.803 -0.400 0.000 0.851 72 Q CB 0.204 28.669 28.738 -0.456 0.000 0.928 72 Q HN 0.299 nan 8.270 nan 0.000 0.459 73 L N 0.381 121.565 121.223 -0.065 0.000 2.109 73 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 73 L C 2.019 178.925 176.870 0.059 0.000 1.086 73 L CA 1.508 56.370 54.840 0.037 0.000 0.760 73 L CB -0.225 41.921 42.059 0.145 0.000 0.910 73 L HN 0.175 nan 8.230 nan 0.000 0.437 74 M N -0.209 119.415 119.600 0.040 0.000 2.073 74 M HA -0.167 4.313 4.480 -0.000 0.000 0.258 74 M C -0.296 176.131 176.300 0.212 0.000 1.070 74 M CA 2.404 57.733 55.300 0.050 0.000 1.103 74 M CB -1.498 30.939 32.600 -0.271 0.000 1.321 74 M HN 0.167 nan 8.290 nan 0.000 0.405 75 P HA -0.126 nan 4.420 nan 0.000 0.218 75 P C 0.737 178.160 177.300 0.205 0.000 1.149 75 P CA 1.215 64.484 63.100 0.281 0.000 0.817 75 P CB -0.141 31.665 31.700 0.177 0.000 0.785 76 E N -0.724 119.558 120.200 0.135 0.000 2.047 76 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 76 E C 1.830 178.517 176.600 0.144 0.000 0.987 76 E CA 0.750 57.216 56.400 0.110 0.000 0.799 76 E CB -0.736 29.005 29.700 0.068 0.000 0.752 76 E HN 0.100 nan 8.360 nan 0.000 0.449 77 L N 0.920 122.244 121.223 0.168 0.000 2.141 77 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 77 L C 2.155 179.204 176.870 0.299 0.000 1.094 77 L CA 1.416 56.393 54.840 0.228 0.000 0.763 77 L CB -0.544 41.599 42.059 0.141 0.000 0.908 77 L HN 0.033 nan 8.230 nan 0.000 0.437 78 A N -1.290 121.690 122.820 0.266 0.000 2.172 78 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 78 A C 2.174 179.835 177.584 0.129 0.000 1.154 78 A CA 1.148 53.304 52.037 0.197 0.000 0.701 78 A CB -0.508 18.607 19.000 0.192 0.000 0.789 78 A HN 0.463 nan 8.150 nan 0.000 0.465 79 K N -0.792 119.694 120.400 0.143 0.000 2.288 79 K HA -0.015 4.304 4.320 -0.000 0.000 0.201 79 K C 1.531 178.200 176.600 0.115 0.000 1.048 79 K CA 1.057 57.411 56.287 0.112 0.000 0.956 79 K CB 0.028 32.581 32.500 0.089 0.000 0.746 79 K HN 0.451 nan 8.250 nan 0.000 0.461 80 R N -1.305 119.239 120.500 0.072 0.000 2.517 80 R HA 0.216 4.556 4.340 -0.000 0.000 0.265 80 R C -0.369 175.686 176.300 -0.408 0.000 0.921 80 R CA -0.068 55.952 56.100 -0.134 0.000 1.054 80 R CB 0.759 30.870 30.300 -0.316 0.000 1.340 80 R HN -0.059 nan 8.270 nan 0.000 0.551 81 F N -0.150 119.855 119.950 0.091 0.000 2.613 81 F HA 0.340 4.866 4.527 -0.000 0.000 0.314 81 F C 0.159 175.953 175.800 -0.011 0.000 1.075 81 F CA -1.000 57.031 58.000 0.052 0.000 0.945 81 F CB 1.820 40.845 39.000 0.042 0.000 1.310 81 F HN -0.347 nan 8.300 nan 0.000 0.467 82 T N 2.347 117.002 114.554 0.167 0.000 2.794 82 T HA 0.501 4.851 4.350 -0.000 0.000 0.296 82 T C -0.466 174.262 174.700 0.047 0.000 0.949 82 T CA -0.339 61.777 62.100 0.027 0.000 1.101 82 T CB 0.650 69.504 68.868 -0.024 0.000 0.905 82 T HN 0.275 nan 8.240 nan 0.000 0.516 83 V N 5.208 125.130 119.914 0.013 0.000 2.448 83 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 83 V C -0.158 175.946 176.094 0.016 0.000 1.025 83 V CA -0.883 61.454 62.300 0.061 0.000 0.859 83 V CB 1.706 33.668 31.823 0.232 0.000 0.988 83 V HN 0.822 nan 8.190 nan 0.000 0.431 84 I N 3.842 124.366 120.570 -0.076 0.000 2.498 84 I HA 0.825 4.994 4.170 -0.000 0.000 0.290 84 I C -0.202 175.877 176.117 -0.064 0.000 1.032 84 I CA -0.635 60.585 61.300 -0.133 0.000 1.073 84 I CB 1.673 39.447 38.000 -0.376 0.000 1.251 84 I HN 0.705 nan 8.210 nan 0.000 0.426 85 A N 9.325 132.162 122.820 0.027 0.000 2.431 85 A HA 0.707 5.027 4.320 -0.000 0.000 0.318 85 A C -2.834 174.868 177.584 0.197 0.000 1.330 85 A CA -1.443 50.679 52.037 0.142 0.000 0.804 85 A CB 0.430 19.630 19.000 0.333 0.000 1.135 85 A HN 0.435 nan 8.150 nan 0.000 0.483 86 P HA 0.303 nan 4.420 nan 0.000 0.279 86 P C -1.017 176.533 177.300 0.416 0.000 1.252 86 P CA -0.249 62.996 63.100 0.241 0.000 0.811 86 P CB 1.115 32.925 31.700 0.183 0.000 1.035 87 D N 1.416 122.069 120.400 0.421 0.000 2.308 87 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 87 D C 0.585 177.163 176.300 0.462 0.000 1.127 87 D CA -0.113 54.225 54.000 0.562 0.000 0.876 87 D CB 0.518 41.630 40.800 0.521 0.000 1.176 87 D HN 0.254 nan 8.370 nan 0.000 0.446 88 L N 3.629 125.149 121.223 0.494 0.000 2.506 88 L HA 0.059 4.399 4.340 -0.000 0.000 0.281 88 L C -1.878 175.182 176.870 0.316 0.000 1.228 88 L CA -1.274 53.708 54.840 0.236 0.000 0.850 88 L CB -0.115 41.938 42.059 -0.010 0.000 1.110 88 L HN 0.113 nan 8.230 nan 0.000 0.496 89 P HA -0.057 nan 4.420 nan 0.000 0.260 89 P C 0.727 178.202 177.300 0.292 0.000 1.172 89 P CA 1.268 64.455 63.100 0.144 0.000 0.760 89 P CB 0.544 32.194 31.700 -0.084 0.000 0.773 90 G N 2.042 110.998 108.800 0.261 0.000 2.253 90 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.251 90 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.251 90 G C -0.020 175.107 174.900 0.378 0.000 0.998 90 G CA -0.172 45.147 45.100 0.366 0.000 0.621 90 G HN 0.460 nan 8.290 nan 0.000 0.524 91 L N -0.152 121.288 121.223 0.362 0.000 2.331 91 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 91 L C 1.835 178.889 176.870 0.306 0.000 1.015 91 L CA -0.333 54.690 54.840 0.304 0.000 0.807 91 L CB 1.030 43.305 42.059 0.359 0.000 1.293 91 L HN 0.925 nan 8.230 nan 0.000 0.451 92 G N 0.814 109.762 108.800 0.246 0.000 2.651 92 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.315 92 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.315 92 G C 0.392 175.454 174.900 0.271 0.000 1.258 92 G CA 0.692 45.966 45.100 0.290 0.000 1.002 92 G HN 0.711 nan 8.290 nan 0.000 0.551 93 Q N 0.274 120.238 119.800 0.273 0.000 2.198 93 Q HA 0.434 4.773 4.340 -0.000 0.000 0.209 93 Q C 0.368 176.570 176.000 0.336 0.000 0.848 93 Q CA 0.103 56.029 55.803 0.206 0.000 0.974 93 Q CB 0.769 29.444 28.738 -0.105 0.000 1.115 93 Q HN 0.325 nan 8.270 nan 0.000 0.494 94 S N 1.288 117.197 115.700 0.348 0.000 2.537 94 S HA 0.162 4.632 4.470 -0.000 0.000 0.275 94 S C -0.090 174.637 174.600 0.212 0.000 1.272 94 S CA -0.509 57.873 58.200 0.303 0.000 1.050 94 S CB 1.004 64.373 63.200 0.282 0.000 0.961 94 S HN 0.212 nan 8.310 nan 0.000 0.496 95 E N 2.579 122.849 120.200 0.116 0.000 2.404 95 E HA 0.110 4.460 4.350 -0.000 0.000 0.261 95 E C -2.250 174.338 176.600 -0.018 0.000 1.074 95 E CA -1.475 54.926 56.400 0.001 0.000 0.917 95 E CB 0.039 29.717 29.700 -0.036 0.000 0.965 95 E HN 0.282 nan 8.360 nan 0.000 0.433 96 P HA 0.014 nan 4.420 nan 0.000 0.268 96 P C -2.439 174.734 177.300 -0.212 0.000 1.208 96 P CA -0.868 62.209 63.100 -0.039 0.000 0.777 96 P CB -0.143 31.580 31.700 0.039 0.000 0.875 97 P HA 0.109 nan 4.420 nan 0.000 0.271 97 P C 0.029 177.220 177.300 -0.182 0.000 1.218 97 P CA 0.152 62.990 63.100 -0.437 0.000 0.780 97 P CB 0.920 32.329 31.700 -0.485 0.000 0.901 98 K N 0.464 120.870 120.400 0.010 0.000 2.379 98 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 98 K C 1.592 178.237 176.600 0.075 0.000 1.031 98 K CA 0.913 57.232 56.287 0.052 0.000 1.037 98 K CB 0.080 32.630 32.500 0.083 0.000 0.824 98 K HN 0.604 nan 8.250 nan 0.000 0.516 99 T N -2.249 112.377 114.554 0.119 0.000 3.031 99 T HA 0.275 4.624 4.350 -0.000 0.000 0.236 99 T C 1.034 175.759 174.700 0.041 0.000 1.005 99 T CA 0.423 62.569 62.100 0.076 0.000 1.230 99 T CB 0.298 69.207 68.868 0.068 0.000 0.913 99 T HN 0.165 nan 8.240 nan 0.000 0.419 100 G N -0.994 107.811 108.800 0.009 0.000 2.342 100 G HA2 0.453 4.412 3.960 -0.000 0.000 0.297 100 G HA3 0.453 4.412 3.960 -0.000 0.000 0.297 100 G C -1.291 173.539 174.900 -0.117 0.000 1.313 100 G CA -0.737 44.356 45.100 -0.011 0.000 0.830 100 G HN 0.179 nan 8.290 nan 0.000 0.506 101 Y N 0.929 121.227 120.300 -0.004 0.000 2.507 101 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 101 Y C 1.961 177.897 175.900 0.060 0.000 1.171 101 Y CA 0.156 58.203 58.100 -0.089 0.000 1.238 101 Y CB 0.661 38.932 38.460 -0.314 0.000 1.148 101 Y HN 0.567 nan 8.280 nan 0.000 0.525 102 S N -0.531 115.287 115.700 0.197 0.000 2.584 102 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 102 S C 1.749 176.471 174.600 0.204 0.000 1.346 102 S CA -0.052 58.253 58.200 0.175 0.000 1.018 102 S CB 1.340 64.610 63.200 0.116 0.000 0.899 102 S HN 0.444 nan 8.310 nan 0.000 0.542 103 G N 0.513 109.429 108.800 0.193 0.000 2.440 103 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 103 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 103 G C 1.210 176.214 174.900 0.173 0.000 1.154 103 G CA 0.986 46.216 45.100 0.217 0.000 0.767 103 G HN 0.876 nan 8.290 nan 0.000 0.552 104 E N -0.183 120.092 120.200 0.125 0.000 2.106 104 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 104 E C 2.626 179.266 176.600 0.066 0.000 0.984 104 E CA 0.794 57.242 56.400 0.080 0.000 0.806 104 E CB -0.010 29.723 29.700 0.055 0.000 0.750 104 E HN 0.582 nan 8.360 nan 0.000 0.458 105 Q N -0.403 119.447 119.800 0.083 0.000 2.049 105 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 105 Q C 2.257 178.324 176.000 0.111 0.000 0.971 105 Q CA 1.420 57.258 55.803 0.059 0.000 0.833 105 Q CB 0.193 28.977 28.738 0.076 0.000 0.896 105 Q HN 0.185 nan 8.270 nan 0.000 0.434 106 V N 0.905 120.952 119.914 0.222 0.000 2.515 106 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 106 V C 2.203 178.476 176.094 0.299 0.000 1.058 106 V CA 1.567 64.082 62.300 0.358 0.000 1.064 106 V CB -0.878 31.178 31.823 0.389 0.000 0.675 106 V HN 0.367 nan 8.190 nan 0.000 0.461 107 A N -0.037 122.904 122.820 0.202 0.000 1.972 107 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 107 A C 2.392 180.064 177.584 0.147 0.000 1.169 107 A CA 1.892 54.033 52.037 0.173 0.000 0.635 107 A CB -0.602 18.474 19.000 0.126 0.000 0.810 107 A HN 0.348 nan 8.150 nan 0.000 0.446 108 V N -1.302 118.642 119.914 0.050 0.000 2.332 108 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 108 V C 2.357 178.444 176.094 -0.011 0.000 1.055 108 V CA 2.140 64.423 62.300 -0.027 0.000 1.038 108 V CB -1.093 30.606 31.823 -0.206 0.000 0.651 108 V HN 0.679 nan 8.190 nan 0.000 0.450 109 Y N -0.084 120.276 120.300 0.101 0.000 2.181 109 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 109 Y C 2.285 178.238 175.900 0.089 0.000 1.146 109 Y CA 1.424 59.575 58.100 0.085 0.000 1.164 109 Y CB -0.607 37.904 38.460 0.085 0.000 0.982 109 Y HN 0.140 nan 8.280 nan 0.000 0.515 110 L N -1.243 120.146 121.223 0.277 0.000 2.093 110 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 110 L C 2.558 179.522 176.870 0.156 0.000 1.085 110 L CA 1.586 56.542 54.840 0.194 0.000 0.755 110 L CB -0.755 41.423 42.059 0.198 0.000 0.904 110 L HN 0.415 nan 8.230 nan 0.000 0.435 111 H N 1.222 120.354 119.070 0.103 0.000 2.321 111 H HA -0.159 4.397 4.556 -0.001 0.000 0.300 111 H C 2.113 177.464 175.328 0.038 0.000 1.087 111 H CA 1.684 57.798 56.048 0.110 0.000 1.319 111 H CB 0.310 30.143 29.762 0.119 0.000 1.379 111 H HN 0.255 nan 8.280 nan 0.000 0.501 112 K N 0.175 120.539 120.400 -0.060 0.000 2.097 112 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 112 K C 2.335 178.852 176.600 -0.138 0.000 1.049 112 K CA 0.958 57.157 56.287 -0.146 0.000 0.933 112 K CB -0.088 32.384 32.500 -0.048 0.000 0.717 112 K HN 0.140 nan 8.250 nan 0.000 0.442 113 L N 1.289 122.478 121.223 -0.056 0.000 2.012 113 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 113 L C 2.247 179.045 176.870 -0.121 0.000 1.073 113 L CA 1.919 56.724 54.840 -0.059 0.000 0.748 113 L CB -0.702 41.367 42.059 0.018 0.000 0.891 113 L HN 0.124 nan 8.230 nan 0.000 0.431 114 A N -0.476 122.204 122.820 -0.235 0.000 1.908 114 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 114 A C 2.403 179.762 177.584 -0.375 0.000 1.181 114 A CA 1.860 53.615 52.037 -0.470 0.000 0.627 114 A CB -0.609 17.706 19.000 -1.143 0.000 0.818 114 A HN 0.521 nan 8.150 nan 0.000 0.445 115 R N -0.579 119.721 120.500 -0.333 0.000 2.189 115 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 115 R C 2.199 178.371 176.300 -0.215 0.000 1.092 115 R CA 1.099 57.065 56.100 -0.223 0.000 0.989 115 R CB -0.256 29.890 30.300 -0.257 0.000 0.876 115 R HN 0.703 nan 8.270 nan 0.000 0.457 116 Q N -0.668 118.949 119.800 -0.306 0.000 2.170 116 Q HA -0.131 4.208 4.340 -0.000 0.000 0.203 116 Q C 1.028 176.677 176.000 -0.586 0.000 0.976 116 Q CA 1.369 56.884 55.803 -0.480 0.000 0.858 116 Q CB 0.081 28.405 28.738 -0.690 0.000 0.907 116 Q HN 0.318 nan 8.270 nan 0.000 0.433 117 F N -1.601 118.243 119.950 -0.176 0.000 2.678 117 F HA 0.168 4.694 4.527 -0.001 0.000 0.291 117 F C 1.160 176.897 175.800 -0.106 0.000 1.123 117 F CA 0.017 57.925 58.000 -0.152 0.000 1.395 117 F CB 0.879 39.754 39.000 -0.209 0.000 1.121 117 F HN -0.270 nan 8.300 nan 0.000 0.592 118 S N 1.328 117.049 115.700 0.036 0.000 2.204 118 S HA 0.261 4.731 4.470 -0.000 0.000 0.178 118 S C -1.826 172.812 174.600 0.063 0.000 1.493 118 S CA -1.193 57.049 58.200 0.070 0.000 1.266 118 S CB 0.139 63.419 63.200 0.133 0.000 1.232 118 S HN -0.132 nan 8.310 nan 0.000 0.406 119 P HA 0.063 nan 4.420 nan 0.000 0.221 119 P C 0.080 177.400 177.300 0.034 0.000 1.150 119 P CA 0.978 64.080 63.100 0.004 0.000 0.800 119 P CB 0.166 31.848 31.700 -0.030 0.000 0.787 120 D N -1.060 119.366 120.400 0.043 0.000 2.433 120 D HA 0.151 4.790 4.640 -0.000 0.000 0.211 120 D C 0.728 177.061 176.300 0.055 0.000 1.114 120 D CA 0.205 54.230 54.000 0.040 0.000 0.837 120 D CB 0.817 41.633 40.800 0.027 0.000 0.984 120 D HN 0.214 nan 8.370 nan 0.000 0.505 121 R N 0.620 121.170 120.500 0.083 0.000 2.740 121 R HA 0.440 4.780 4.340 -0.000 0.000 0.273 121 R C -2.834 173.542 176.300 0.127 0.000 0.998 121 R CA -1.695 54.460 56.100 0.091 0.000 0.900 121 R CB 2.170 32.530 30.300 0.100 0.000 1.223 121 R HN -0.173 nan 8.270 nan 0.000 0.466 122 P HA 0.120 nan 4.420 nan 0.000 0.272 122 P C -1.000 176.358 177.300 0.097 0.000 1.223 122 P CA -0.143 62.971 63.100 0.024 0.000 0.784 122 P CB 0.338 32.010 31.700 -0.047 0.000 0.923 123 F N -1.095 118.883 119.950 0.047 0.000 2.575 123 F HA 0.665 5.192 4.527 -0.001 0.000 0.330 123 F C -0.291 175.518 175.800 0.015 0.000 1.056 123 F CA -1.295 56.728 58.000 0.039 0.000 0.964 123 F CB 0.726 39.747 39.000 0.035 0.000 1.258 123 F HN 0.031 nan 8.300 nan 0.000 0.484 124 D N 1.493 121.999 120.400 0.177 0.000 2.283 124 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 124 D C -1.168 175.224 176.300 0.153 0.000 1.072 124 D CA -0.010 54.015 54.000 0.041 0.000 0.929 124 D CB 2.097 42.843 40.800 -0.090 0.000 1.182 124 D HN 0.597 nan 8.370 nan 0.000 0.433 125 L N 1.560 122.822 121.223 0.065 0.000 2.409 125 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 125 L C -1.539 175.352 176.870 0.035 0.000 0.980 125 L CA -0.605 54.299 54.840 0.107 0.000 0.826 125 L CB 1.978 44.138 42.059 0.169 0.000 1.268 125 L HN 0.112 nan 8.230 nan 0.000 0.407 126 V N 4.352 124.253 119.914 -0.021 0.000 2.487 126 V HA 0.962 5.082 4.120 -0.000 0.000 0.298 126 V C -0.164 175.943 176.094 0.022 0.000 1.028 126 V CA -0.153 62.119 62.300 -0.047 0.000 0.860 126 V CB 1.258 32.913 31.823 -0.281 0.000 0.991 126 V HN 0.994 nan 8.190 nan 0.000 0.427 127 A N 3.152 126.131 122.820 0.266 0.000 2.475 127 A HA 0.814 5.134 4.320 -0.000 0.000 0.301 127 A C -1.221 176.588 177.584 0.376 0.000 1.059 127 A CA -0.571 51.657 52.037 0.319 0.000 0.710 127 A CB 1.652 20.799 19.000 0.245 0.000 1.288 127 A HN 0.999 nan 8.150 nan 0.000 0.408 128 H N 0.941 120.163 119.070 0.254 0.000 2.600 128 H HA 0.479 5.035 4.556 -0.000 0.000 0.357 128 H C 0.185 175.468 175.328 -0.075 0.000 1.106 128 H CA 0.425 56.529 56.048 0.092 0.000 1.193 128 H CB 1.350 31.160 29.762 0.079 0.000 1.594 128 H HN 1.071 nan 8.280 nan 0.000 0.526 129 D N 1.831 122.125 120.400 -0.178 0.000 3.393 129 D HA -0.341 4.299 4.640 -0.000 0.000 0.178 129 D C 1.519 177.482 176.300 -0.560 0.000 1.201 129 D CA 2.778 56.557 54.000 -0.369 0.000 1.086 129 D CB -0.800 39.674 40.800 -0.544 0.000 0.568 129 D HN 0.652 nan 8.370 nan 0.000 0.637 130 I N -1.799 118.306 120.570 -0.775 0.000 3.083 130 I HA 0.171 4.341 4.170 -0.000 0.000 0.273 130 I C 1.964 177.744 176.117 -0.562 0.000 1.297 130 I CA 1.259 61.881 61.300 -1.130 0.000 1.452 130 I CB -0.913 36.382 38.000 -1.175 0.000 1.078 130 I HN 0.332 nan 8.210 nan 0.000 0.484 131 G N 2.130 110.710 108.800 -0.368 0.000 2.450 131 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.220 131 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.220 131 G C 1.587 176.421 174.900 -0.109 0.000 1.130 131 G CA 1.038 46.036 45.100 -0.169 0.000 0.760 131 G HN 0.519 nan 8.290 nan 0.000 0.557 132 I N -0.643 119.783 120.570 -0.239 0.000 2.202 132 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 132 I C 2.559 178.692 176.117 0.027 0.000 1.091 132 I CA 0.806 61.871 61.300 -0.391 0.000 1.368 132 I CB -0.247 37.429 38.000 -0.540 0.000 1.058 132 I HN 0.185 nan 8.210 nan 0.000 0.410 133 W N 1.154 122.359 121.300 -0.159 0.000 2.342 133 W HA -0.158 4.502 4.660 -0.001 0.000 0.297 133 W C 2.165 178.705 176.519 0.035 0.000 1.213 133 W CA 0.690 57.996 57.345 -0.065 0.000 1.251 133 W CB -1.364 28.031 29.460 -0.108 0.000 1.136 133 W HN 0.198 nan 8.180 nan 0.000 0.526 134 N N -0.842 118.005 118.700 0.244 0.000 2.336 134 N HA -0.023 4.717 4.740 -0.000 0.000 0.189 134 N C 1.338 176.974 175.510 0.209 0.000 1.113 134 N CA 1.496 54.676 53.050 0.218 0.000 0.858 134 N CB 0.054 38.623 38.487 0.137 0.000 0.970 134 N HN 0.292 nan 8.380 nan 0.000 0.471 135 T N -4.023 110.669 114.554 0.229 0.000 2.964 135 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 135 T C 1.755 176.633 174.700 0.295 0.000 0.982 135 T CA -0.279 61.979 62.100 0.263 0.000 0.959 135 T CB -0.450 68.607 68.868 0.314 0.000 1.141 135 T HN 0.065 nan 8.240 nan 0.000 0.494 136 Y N 4.120 124.566 120.300 0.243 0.000 2.114 136 Y HA 0.002 4.551 4.550 -0.001 0.000 0.282 136 Y C -1.153 174.836 175.900 0.147 0.000 1.165 136 Y CA 1.420 59.666 58.100 0.243 0.000 1.148 136 Y CB -1.307 37.270 38.460 0.195 0.000 0.972 136 Y HN 0.210 nan 8.280 nan 0.000 0.504 137 P HA -0.196 nan 4.420 nan 0.000 0.217 137 P C 1.612 178.792 177.300 -0.201 0.000 1.150 137 P CA 2.562 65.532 63.100 -0.218 0.000 0.832 137 P CB -0.382 31.312 31.700 -0.010 0.000 0.787 138 M N -2.714 116.829 119.600 -0.097 0.000 2.349 138 M HA -0.003 4.476 4.480 -0.000 0.000 0.266 138 M C 1.590 177.780 176.300 -0.184 0.000 1.076 138 M CA 1.774 56.980 55.300 -0.157 0.000 1.126 138 M CB -1.663 30.895 32.600 -0.070 0.000 1.392 138 M HN -0.323 nan 8.290 nan 0.000 0.440 139 V N -0.121 119.724 119.914 -0.115 0.000 2.307 139 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 139 V C 2.495 178.479 176.094 -0.183 0.000 1.045 139 V CA 1.767 63.995 62.300 -0.120 0.000 1.024 139 V CB -0.696 31.103 31.823 -0.040 0.000 0.651 139 V HN 0.521 nan 8.190 nan 0.000 0.449 140 V N -0.517 119.218 119.914 -0.298 0.000 2.667 140 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 140 V C 2.249 178.235 176.094 -0.179 0.000 1.065 140 V CA 1.922 64.068 62.300 -0.257 0.000 1.083 140 V CB -0.292 31.276 31.823 -0.425 0.000 0.692 140 V HN 0.544 nan 8.190 nan 0.000 0.468 141 K N 0.293 120.575 120.400 -0.198 0.000 2.361 141 K HA 0.169 4.488 4.320 -0.000 0.000 0.196 141 K C 0.450 176.961 176.600 -0.149 0.000 1.039 141 K CA 0.485 56.681 56.287 -0.152 0.000 1.001 141 K CB 0.185 32.593 32.500 -0.153 0.000 0.795 141 K HN 0.421 nan 8.250 nan 0.000 0.495 142 N N 1.033 119.624 118.700 -0.181 0.000 2.646 142 N HA 0.066 4.805 4.740 -0.000 0.000 0.303 142 N C -0.055 175.387 175.510 -0.114 0.000 1.921 142 N CA 0.017 52.976 53.050 -0.151 0.000 0.872 142 N CB 1.150 39.470 38.487 -0.278 0.000 1.327 142 N HN 0.144 nan 8.380 nan 0.000 0.492 143 Q N 0.428 120.171 119.800 -0.096 0.000 2.170 143 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 143 Q C 1.864 177.813 176.000 -0.085 0.000 0.976 143 Q CA 1.351 57.099 55.803 -0.092 0.000 0.858 143 Q CB 0.041 28.741 28.738 -0.064 0.000 0.907 143 Q HN 0.436 nan 8.270 nan 0.000 0.433 144 A N 1.295 124.081 122.820 -0.056 0.000 2.125 144 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 144 A C 1.159 178.713 177.584 -0.050 0.000 1.156 144 A CA 1.437 53.450 52.037 -0.040 0.000 0.671 144 A CB -0.106 18.886 19.000 -0.014 0.000 0.794 144 A HN 0.182 nan 8.150 nan 0.000 0.459 145 D N -0.689 119.670 120.400 -0.069 0.000 2.348 145 D HA 0.103 4.742 4.640 -0.000 0.000 0.211 145 D C 0.086 176.143 176.300 -0.404 0.000 0.998 145 D CA 0.417 54.359 54.000 -0.095 0.000 0.873 145 D CB 0.237 41.092 40.800 0.092 0.000 0.925 145 D HN 0.256 nan 8.370 nan 0.000 0.524 146 I N 0.931 121.289 120.570 -0.354 0.000 2.355 146 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 146 I C 1.107 177.082 176.117 -0.237 0.000 0.999 146 I CA -0.730 60.303 61.300 -0.444 0.000 1.163 146 I CB 1.088 38.887 38.000 -0.336 0.000 1.316 146 I HN -0.211 nan 8.210 nan 0.000 0.454 147 A N 8.169 130.867 122.820 -0.203 0.000 1.831 147 A HA 0.156 4.476 4.320 -0.000 0.000 0.213 147 A C 1.032 178.570 177.584 -0.076 0.000 1.223 147 A CA 0.901 52.881 52.037 -0.095 0.000 0.604 147 A CB 0.254 19.231 19.000 -0.037 0.000 0.878 147 A HN 0.679 nan 8.150 nan 0.000 0.450 148 R N -1.930 118.530 120.500 -0.066 0.000 2.795 148 R HA 0.657 4.997 4.340 -0.000 0.000 0.275 148 R C -1.980 174.341 176.300 0.033 0.000 0.981 148 R CA -0.737 55.361 56.100 -0.003 0.000 0.917 148 R CB 1.860 32.124 30.300 -0.061 0.000 1.202 148 R HN 0.317 nan 8.270 nan 0.000 0.469 149 L N 1.445 122.730 121.223 0.104 0.000 2.385 149 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 149 L C -1.525 175.321 176.870 -0.041 0.000 0.990 149 L CA -0.616 54.197 54.840 -0.044 0.000 0.821 149 L CB 2.311 44.246 42.059 -0.207 0.000 1.279 149 L HN 0.380 nan 8.230 nan 0.000 0.412 150 V N 5.489 125.371 119.914 -0.053 0.000 2.483 150 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 150 V C -1.163 175.020 176.094 0.149 0.000 1.027 150 V CA -0.572 61.705 62.300 -0.038 0.000 0.855 150 V CB 1.373 33.192 31.823 -0.007 0.000 0.995 150 V HN 0.517 nan 8.190 nan 0.000 0.424 151 Y N 5.458 125.760 120.300 0.004 0.000 2.364 151 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 151 Y C 0.142 176.074 175.900 0.054 0.000 0.975 151 Y CA -1.749 56.382 58.100 0.052 0.000 1.089 151 Y CB 2.159 40.648 38.460 0.048 0.000 1.192 151 Y HN 0.726 nan 8.280 nan 0.000 0.454 152 M N 1.443 121.177 119.600 0.224 0.000 2.386 152 M HA 0.560 5.039 4.480 -0.000 0.000 0.293 152 M C -0.641 175.748 176.300 0.148 0.000 1.120 152 M CA -0.742 54.638 55.300 0.134 0.000 0.909 152 M CB 2.576 35.206 32.600 0.050 0.000 1.661 152 M HN 0.525 nan 8.290 nan 0.000 0.452 153 E N 0.701 120.973 120.200 0.121 0.000 2.246 153 E HA -0.134 4.215 4.350 -0.000 0.000 0.211 153 E C -1.136 175.570 176.600 0.176 0.000 1.278 153 E CA 1.325 57.806 56.400 0.137 0.000 0.694 153 E CB -1.390 28.312 29.700 0.003 0.000 1.166 153 E HN 1.021 nan 8.360 nan 0.000 0.370 154 A N 0.200 123.111 122.820 0.152 0.000 2.586 154 A HA 0.566 4.885 4.320 -0.000 0.000 0.296 154 A C -2.855 174.877 177.584 0.247 0.000 1.040 154 A CA -1.081 51.053 52.037 0.161 0.000 0.701 154 A CB 1.504 20.528 19.000 0.040 0.000 1.277 154 A HN -0.033 nan 8.150 nan 0.000 0.413 155 P HA 0.387 nan 4.420 nan 0.000 0.275 155 P C -0.295 177.157 177.300 0.253 0.000 1.227 155 P CA 0.090 63.432 63.100 0.404 0.000 0.781 155 P CB 0.508 32.446 31.700 0.397 0.000 0.906 156 I N 4.643 125.228 120.570 0.026 0.000 2.683 156 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 156 I C -1.813 174.165 176.117 -0.232 0.000 1.175 156 I CA -1.723 59.441 61.300 -0.227 0.000 1.429 156 I CB -0.122 37.460 38.000 -0.698 0.000 1.371 156 I HN 0.127 nan 8.210 nan 0.000 0.569 157 P HA 0.027 nan 4.420 nan 0.000 0.264 157 P C -1.356 175.811 177.300 -0.221 0.000 1.229 157 P CA 0.283 63.113 63.100 -0.450 0.000 0.780 157 P CB 0.275 31.595 31.700 -0.632 0.000 0.808 158 D N 1.814 122.116 120.400 -0.164 0.000 2.768 158 D HA 0.307 4.947 4.640 -0.000 0.000 0.327 158 D C 0.523 176.716 176.300 -0.179 0.000 1.302 158 D CA -0.827 53.127 54.000 -0.076 0.000 0.897 158 D CB -0.033 40.813 40.800 0.078 0.000 1.420 158 D HN 0.044 nan 8.370 nan 0.000 0.494 159 A N -0.467 122.303 122.820 -0.083 0.000 2.125 159 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 159 A C 1.892 179.423 177.584 -0.088 0.000 1.156 159 A CA 1.203 53.185 52.037 -0.092 0.000 0.671 159 A CB -0.753 18.322 19.000 0.124 0.000 0.794 159 A HN 0.481 nan 8.150 nan 0.000 0.459 160 R N 0.052 120.552 120.500 0.001 0.000 2.159 160 R HA -0.143 4.196 4.340 -0.000 0.000 0.237 160 R C 1.988 178.343 176.300 0.092 0.000 1.131 160 R CA 1.619 57.776 56.100 0.095 0.000 0.982 160 R CB -0.754 29.710 30.300 0.273 0.000 0.868 160 R HN 0.861 nan 8.270 nan 0.000 0.453 161 I N -2.485 118.108 120.570 0.038 0.000 2.756 161 I HA -0.176 3.993 4.170 -0.000 0.000 0.262 161 I C 0.802 177.054 176.117 0.225 0.000 1.225 161 I CA 1.289 62.734 61.300 0.241 0.000 1.472 161 I CB -0.241 37.824 38.000 0.109 0.000 1.094 161 I HN -0.008 nan 8.210 nan 0.000 0.454 162 Y N 1.351 121.781 120.300 0.218 0.000 2.529 162 Y HA 0.230 4.780 4.550 -0.001 0.000 0.290 162 Y C 2.338 178.304 175.900 0.109 0.000 1.177 162 Y CA -0.016 58.178 58.100 0.157 0.000 1.305 162 Y CB -0.600 37.923 38.460 0.104 0.000 1.047 162 Y HN 0.137 nan 8.280 nan 0.000 0.522 163 R N -1.012 119.581 120.500 0.154 0.000 2.254 163 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 163 R C -0.274 175.997 176.300 -0.047 0.000 0.957 163 R CA -0.095 56.014 56.100 0.014 0.000 1.024 163 R CB 0.000 30.247 30.300 -0.089 0.000 0.952 163 R HN 0.127 nan 8.270 nan 0.000 0.484 164 F N 2.983 122.947 119.950 0.023 0.000 2.572 164 F HA 0.082 4.609 4.527 -0.000 0.000 0.370 164 F C -1.274 174.524 175.800 -0.003 0.000 1.103 164 F CA -1.724 56.252 58.000 -0.040 0.000 1.286 164 F CB 0.084 38.994 39.000 -0.150 0.000 1.105 164 F HN -0.038 nan 8.300 nan 0.000 0.583 165 P HA 0.193 nan 4.420 nan 0.000 0.278 165 P C -0.256 177.134 177.300 0.150 0.000 1.238 165 P CA -0.316 62.862 63.100 0.129 0.000 0.794 165 P CB 1.422 33.174 31.700 0.086 0.000 0.955 166 A N 2.196 125.111 122.820 0.159 0.000 2.014 166 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 166 A C 0.520 178.259 177.584 0.258 0.000 1.163 166 A CA 1.115 53.263 52.037 0.185 0.000 0.652 166 A CB -0.545 18.539 19.000 0.140 0.000 0.808 166 A HN 0.563 nan 8.150 nan 0.000 0.449 167 F N -1.033 118.931 119.950 0.023 0.000 2.641 167 F HA 0.504 5.032 4.527 0.000 0.000 0.308 167 F C -0.246 175.555 175.800 0.002 0.000 1.105 167 F CA -0.204 57.791 58.000 -0.009 0.000 0.964 167 F CB 1.536 40.514 39.000 -0.037 0.000 1.294 167 F HN 0.052 nan 8.300 nan 0.000 0.442 168 T N 0.760 114.916 114.554 -0.664 0.000 2.907 168 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 168 T C 0.449 174.761 174.700 -0.647 0.000 1.066 168 T CA -0.211 61.612 62.100 -0.462 0.000 1.012 168 T CB 1.599 70.306 68.868 -0.269 0.000 1.184 168 T HN 0.934 nan 8.240 nan 0.000 0.522 169 A N 0.058 122.684 122.820 -0.323 0.000 2.209 169 A HA 0.100 4.419 4.320 -0.000 0.000 0.212 169 A C 1.791 179.244 177.584 -0.219 0.000 1.158 169 A CA 0.867 52.764 52.037 -0.234 0.000 0.742 169 A CB -0.712 18.220 19.000 -0.114 0.000 0.790 169 A HN 0.735 nan 8.150 nan 0.000 0.472 170 Q N -1.470 118.181 119.800 -0.248 0.000 2.247 170 Q HA 0.430 4.769 4.340 -0.000 0.000 0.211 170 Q C 0.865 176.747 176.000 -0.197 0.000 0.861 170 Q CA 0.734 56.431 55.803 -0.176 0.000 0.949 170 Q CB 0.899 29.561 28.738 -0.127 0.000 1.115 170 Q HN 0.749 nan 8.270 nan 0.000 0.507 171 G N 0.783 109.369 108.800 -0.357 0.000 2.295 171 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.195 171 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.195 171 G C -1.282 173.460 174.900 -0.262 0.000 1.269 171 G CA -0.536 44.407 45.100 -0.261 0.000 1.170 171 G HN 0.293 nan 8.290 nan 0.000 0.511 172 E N 0.164 120.347 120.200 -0.028 0.000 2.442 172 E HA 0.444 4.794 4.350 -0.000 0.000 0.262 172 E C 0.836 177.483 176.600 0.079 0.000 1.004 172 E CA 0.304 56.749 56.400 0.076 0.000 0.928 172 E CB 0.800 30.615 29.700 0.191 0.000 0.937 172 E HN 1.076 nan 8.360 nan 0.000 0.446 173 S N 3.277 119.100 115.700 0.205 0.000 2.681 173 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 173 S C 1.142 175.805 174.600 0.104 0.000 1.209 173 S CA -0.875 57.401 58.200 0.127 0.000 0.988 173 S CB 0.774 64.062 63.200 0.147 0.000 1.006 173 S HN 0.678 nan 8.310 nan 0.000 0.558 174 L N 0.173 121.366 121.223 -0.049 0.000 2.056 174 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 174 L C 1.540 178.317 176.870 -0.155 0.000 1.078 174 L CA 1.300 56.045 54.840 -0.159 0.000 0.749 174 L CB -0.307 41.621 42.059 -0.219 0.000 0.901 174 L HN 0.807 nan 8.230 nan 0.000 0.433 175 V N -4.769 114.929 119.914 -0.360 0.000 2.909 175 V HA 0.041 4.161 4.120 -0.000 0.000 0.362 175 V C 1.327 177.042 176.094 -0.633 0.000 1.356 175 V CA -0.799 60.983 62.300 -0.863 0.000 1.195 175 V CB -0.443 30.327 31.823 -1.755 0.000 1.256 175 V HN 0.490 nan 8.190 nan 0.000 0.567 176 W N 1.671 122.850 121.300 -0.201 0.000 2.364 176 W HA -0.194 4.466 4.660 -0.001 0.000 0.281 176 W C 1.890 178.361 176.519 -0.080 0.000 1.219 176 W CA 1.544 58.837 57.345 -0.085 0.000 1.220 176 W CB -1.381 28.087 29.460 0.014 0.000 1.127 176 W HN 0.743 nan 8.180 nan 0.000 0.556 177 H N -0.874 117.738 119.070 -0.763 0.000 2.489 177 H HA -0.176 4.380 4.556 -0.001 0.000 0.293 177 H C 1.697 176.680 175.328 -0.575 0.000 1.066 177 H CA 1.110 56.569 56.048 -0.982 0.000 1.305 177 H CB -1.385 27.555 29.762 -1.370 0.000 1.386 177 H HN -0.009 nan 8.280 nan 0.000 0.551 178 F N 2.191 121.675 119.950 -0.776 0.000 2.095 178 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 178 F C 2.820 178.594 175.800 -0.044 0.000 1.104 178 F CA 1.078 58.916 58.000 -0.270 0.000 1.232 178 F CB -0.869 38.055 39.000 -0.127 0.000 0.987 178 F HN 0.181 nan 8.300 nan 0.000 0.475 179 S N -0.212 115.613 115.700 0.208 0.000 2.357 179 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 179 S C 1.919 176.665 174.600 0.244 0.000 1.031 179 S CA 0.698 59.030 58.200 0.221 0.000 0.982 179 S CB -0.643 62.692 63.200 0.224 0.000 0.853 179 S HN 0.295 nan 8.310 nan 0.000 0.458 180 F N 2.279 122.259 119.950 0.051 0.000 2.095 180 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 180 F C 1.639 177.462 175.800 0.038 0.000 1.104 180 F CA 1.168 59.200 58.000 0.053 0.000 1.232 180 F CB -0.747 38.297 39.000 0.074 0.000 0.987 180 F HN 0.157 nan 8.300 nan 0.000 0.475 181 F N 0.350 120.113 119.950 -0.311 0.000 2.259 181 F HA 0.129 4.655 4.527 -0.001 0.000 0.298 181 F C 2.595 178.300 175.800 -0.160 0.000 1.088 181 F CA 0.632 58.306 58.000 -0.544 0.000 1.358 181 F CB -1.891 36.738 39.000 -0.618 0.000 1.040 181 F HN 0.084 nan 8.300 nan 0.000 0.505 182 A N 0.011 122.948 122.820 0.195 0.000 2.123 182 A HA 0.393 4.713 4.320 -0.000 0.000 0.214 182 A C 1.593 179.245 177.584 0.113 0.000 1.152 182 A CA 0.509 52.658 52.037 0.186 0.000 0.728 182 A CB -1.022 18.096 19.000 0.197 0.000 0.814 182 A HN 0.140 nan 8.150 nan 0.000 0.464 183 A N 1.354 124.231 122.820 0.095 0.000 2.547 183 A HA 0.368 4.688 4.320 -0.000 0.000 0.233 183 A C 0.546 178.158 177.584 0.047 0.000 1.067 183 A CA 0.258 52.344 52.037 0.081 0.000 0.763 183 A CB 0.010 19.077 19.000 0.113 0.000 1.007 183 A HN 0.623 nan 8.150 nan 0.000 0.506 184 D N -0.179 120.250 120.400 0.047 0.000 2.403 184 D HA 0.159 4.799 4.640 -0.000 0.000 0.278 184 D C -0.094 176.221 176.300 0.025 0.000 1.230 184 D CA 0.231 54.251 54.000 0.034 0.000 1.062 184 D CB -0.062 40.759 40.800 0.036 0.000 1.119 184 D HN 0.537 nan 8.370 nan 0.000 0.557 185 D N -1.513 118.900 120.400 0.022 0.000 3.039 185 D HA -0.243 4.397 4.640 -0.000 0.000 0.222 185 D C -0.214 176.091 176.300 0.009 0.000 1.179 185 D CA 1.102 55.113 54.000 0.018 0.000 0.880 185 D CB -1.031 39.783 40.800 0.023 0.000 1.115 185 D HN 0.611 nan 8.370 nan 0.000 0.416 186 R N -1.543 118.957 120.500 0.001 0.000 3.405 186 R HA -0.260 4.079 4.340 -0.000 0.000 0.258 186 R C 1.592 177.865 176.300 -0.045 0.000 1.030 186 R CA 0.634 56.723 56.100 -0.018 0.000 0.691 186 R CB -1.556 28.744 30.300 0.000 0.000 1.093 186 R HN 0.301 nan 8.270 nan 0.000 0.448 187 L N 0.224 121.421 121.223 -0.044 0.000 1.990 187 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 187 L C 2.359 179.169 176.870 -0.100 0.000 1.072 187 L CA 2.627 57.463 54.840 -0.007 0.000 0.755 187 L CB -0.517 41.586 42.059 0.075 0.000 0.889 187 L HN 0.420 nan 8.230 nan 0.000 0.432 188 A N -0.988 121.569 122.820 -0.439 0.000 1.873 188 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 188 A C 2.094 179.363 177.584 -0.526 0.000 1.186 188 A CA 1.643 53.101 52.037 -0.965 0.000 0.616 188 A CB -0.676 17.060 19.000 -2.106 0.000 0.823 188 A HN 0.553 nan 8.150 nan 0.000 0.442 189 E N -0.356 119.701 120.200 -0.238 0.000 2.077 189 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 189 E C 2.072 178.658 176.600 -0.024 0.000 0.989 189 E CA 1.863 58.268 56.400 0.008 0.000 0.800 189 E CB -0.549 29.185 29.700 0.056 0.000 0.746 189 E HN 0.590 nan 8.360 nan 0.000 0.452 190 T N 0.785 115.321 114.554 -0.029 0.000 2.777 190 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 190 T C 1.803 176.514 174.700 0.018 0.000 1.040 190 T CA 0.836 62.935 62.100 -0.000 0.000 1.141 190 T CB -0.140 68.733 68.868 0.008 0.000 0.868 190 T HN 0.072 nan 8.240 nan 0.000 0.444 191 L N -0.124 121.121 121.223 0.037 0.000 2.179 191 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 191 L C 2.253 179.174 176.870 0.085 0.000 1.096 191 L CA 0.993 55.886 54.840 0.088 0.000 0.779 191 L CB -0.375 41.799 42.059 0.192 0.000 0.922 191 L HN 0.262 nan 8.230 nan 0.000 0.443 192 I N -0.139 120.451 120.570 0.033 0.000 2.852 192 I HA 0.008 4.177 4.170 -0.000 0.000 0.264 192 I C 1.446 177.596 176.117 0.054 0.000 1.179 192 I CA -0.218 61.113 61.300 0.051 0.000 1.480 192 I CB -0.059 37.908 38.000 -0.055 0.000 1.111 192 I HN 0.049 nan 8.210 nan 0.000 0.441 193 A N 1.060 123.887 122.820 0.011 0.000 2.567 193 A HA 0.328 4.648 4.320 -0.000 0.000 0.240 193 A C 1.442 179.036 177.584 0.017 0.000 1.053 193 A CA 0.880 52.913 52.037 -0.008 0.000 0.755 193 A CB -0.538 18.452 19.000 -0.017 0.000 0.978 193 A HN 0.729 nan 8.150 nan 0.000 0.507 194 G N 1.730 110.539 108.800 0.015 0.000 2.217 194 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 194 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 194 G C 0.488 175.425 174.900 0.061 0.000 0.990 194 G CA 0.585 45.701 45.100 0.026 0.000 0.627 194 G HN 0.760 nan 8.290 nan 0.000 0.522 195 K N 0.064 120.531 120.400 0.112 0.000 2.860 195 K HA 0.317 4.636 4.320 -0.000 0.000 0.204 195 K C 1.070 177.876 176.600 0.343 0.000 1.127 195 K CA 0.195 56.610 56.287 0.213 0.000 1.050 195 K CB 0.953 33.582 32.500 0.216 0.000 0.745 195 K HN 0.360 nan 8.250 nan 0.000 0.459 196 E N 0.686 121.028 120.200 0.238 0.000 2.077 196 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 196 E C 1.922 178.798 176.600 0.460 0.000 0.989 196 E CA 1.217 57.793 56.400 0.293 0.000 0.800 196 E CB 0.035 29.738 29.700 0.004 0.000 0.746 196 E HN 0.101 nan 8.360 nan 0.000 0.452 197 R N 0.246 120.940 120.500 0.323 0.000 2.075 197 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 197 R C 1.991 178.456 176.300 0.275 0.000 1.126 197 R CA 1.240 57.499 56.100 0.264 0.000 0.963 197 R CB -0.789 29.620 30.300 0.182 0.000 0.858 197 R HN 0.263 nan 8.270 nan 0.000 0.435 198 F N 0.082 120.149 119.950 0.195 0.000 2.095 198 F HA -0.163 4.364 4.527 0.000 0.000 0.298 198 F C 1.834 177.793 175.800 0.265 0.000 1.104 198 F CA 1.819 59.937 58.000 0.196 0.000 1.232 198 F CB -0.634 38.476 39.000 0.184 0.000 0.987 198 F HN 0.136 nan 8.300 nan 0.000 0.475 199 F N 0.346 120.470 119.950 0.290 0.000 2.146 199 F HA -0.141 4.386 4.527 0.000 0.000 0.298 199 F C 1.998 177.921 175.800 0.204 0.000 1.096 199 F CA 1.573 59.719 58.000 0.245 0.000 1.275 199 F CB -0.766 38.501 39.000 0.446 0.000 1.008 199 F HN 0.082 nan 8.300 nan 0.000 0.480 200 L N 0.875 122.176 121.223 0.129 0.000 2.083 200 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 200 L C 2.367 179.095 176.870 -0.237 0.000 1.083 200 L CA 2.163 56.915 54.840 -0.146 0.000 0.752 200 L CB -1.087 40.836 42.059 -0.226 0.000 0.899 200 L HN 0.380 nan 8.230 nan 0.000 0.433 201 E N -1.578 118.518 120.200 -0.174 0.000 2.051 201 E HA -0.338 4.011 4.350 -0.000 0.000 0.192 201 E C 2.212 178.659 176.600 -0.255 0.000 0.991 201 E CA 1.448 57.720 56.400 -0.214 0.000 0.799 201 E CB -0.212 29.413 29.700 -0.125 0.000 0.748 201 E HN 0.736 nan 8.360 nan 0.000 0.449 202 H N -0.922 117.918 119.070 -0.385 0.000 2.353 202 H HA -0.161 4.395 4.556 0.000 0.000 0.300 202 H C 1.813 176.993 175.328 -0.247 0.000 1.090 202 H CA 2.096 57.939 56.048 -0.342 0.000 1.327 202 H CB -0.323 29.186 29.762 -0.422 0.000 1.383 202 H HN 0.266 nan 8.280 nan 0.000 0.508 203 F N 0.300 120.020 119.950 -0.384 0.000 2.102 203 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 203 F C 2.161 177.938 175.800 -0.038 0.000 1.105 203 F CA 1.622 59.475 58.000 -0.245 0.000 1.239 203 F CB -0.271 38.484 39.000 -0.409 0.000 0.991 203 F HN 0.179 nan 8.300 nan 0.000 0.474 204 I N 0.300 120.787 120.570 -0.139 0.000 2.142 204 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 204 I C 2.281 178.258 176.117 -0.233 0.000 1.078 204 I CA 1.570 62.620 61.300 -0.417 0.000 1.343 204 I CB -0.479 36.805 38.000 -1.194 0.000 1.046 204 I HN 0.067 nan 8.210 nan 0.000 0.405 205 K N 0.541 120.746 120.400 -0.324 0.000 2.148 205 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 205 K C 2.145 178.624 176.600 -0.202 0.000 1.050 205 K CA 1.707 57.863 56.287 -0.217 0.000 0.942 205 K CB -0.230 32.145 32.500 -0.210 0.000 0.724 205 K HN 0.393 nan 8.250 nan 0.000 0.446 206 S N 0.125 115.621 115.700 -0.341 0.000 2.481 206 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 206 S C 1.124 175.437 174.600 -0.477 0.000 0.996 206 S CA 0.828 58.771 58.200 -0.429 0.000 0.942 206 S CB -0.249 62.611 63.200 -0.567 0.000 0.768 206 S HN 0.379 nan 8.310 nan 0.000 0.520 207 H N 0.808 119.748 119.070 -0.218 0.000 2.592 207 H HA 0.679 5.235 4.556 -0.001 0.000 0.279 207 H C 0.501 175.824 175.328 -0.007 0.000 1.089 207 H CA 0.258 56.177 56.048 -0.216 0.000 1.150 207 H CB 0.573 30.044 29.762 -0.485 0.000 1.575 207 H HN 0.549 nan 8.280 nan 0.000 0.547 208 A N -0.468 122.464 122.820 0.187 0.000 2.337 208 A HA 0.531 4.851 4.320 -0.000 0.000 0.331 208 A C 0.692 178.343 177.584 0.111 0.000 1.137 208 A CA -0.486 51.711 52.037 0.267 0.000 0.807 208 A CB 1.322 20.536 19.000 0.357 0.000 1.250 208 A HN 0.245 nan 8.150 nan 0.000 0.468 209 S N 0.516 116.285 115.700 0.116 0.000 2.427 209 S HA 0.035 4.504 4.470 -0.000 0.000 0.224 209 S C 0.443 175.087 174.600 0.074 0.000 1.047 209 S CA 0.452 58.689 58.200 0.063 0.000 0.953 209 S CB -0.082 63.145 63.200 0.045 0.000 0.824 209 S HN 0.749 nan 8.310 nan 0.000 0.502 210 N N 2.227 120.994 118.700 0.111 0.000 2.609 210 N HA 0.204 4.944 4.740 -0.000 0.000 0.234 210 N C 0.493 176.097 175.510 0.156 0.000 1.001 210 N CA 0.046 53.151 53.050 0.091 0.000 0.926 210 N CB 1.342 39.858 38.487 0.047 0.000 1.130 210 N HN 0.374 nan 8.380 nan 0.000 0.510 211 T N -1.955 112.680 114.554 0.135 0.000 3.054 211 T HA -0.031 4.319 4.350 -0.000 0.000 0.259 211 T C 1.425 176.221 174.700 0.160 0.000 1.092 211 T CA 0.467 62.682 62.100 0.192 0.000 1.121 211 T CB 0.197 69.118 68.868 0.088 0.000 0.912 211 T HN 0.228 nan 8.240 nan 0.000 0.489 212 E N 1.176 121.417 120.200 0.068 0.000 2.204 212 E HA -0.054 4.295 4.350 -0.000 0.000 0.195 212 E C 1.929 178.517 176.600 -0.020 0.000 0.990 212 E CA 0.601 57.016 56.400 0.026 0.000 0.821 212 E CB -0.746 28.957 29.700 0.005 0.000 0.750 212 E HN 0.368 nan 8.360 nan 0.000 0.477 213 V N -0.217 119.639 119.914 -0.097 0.000 2.913 213 V HA -0.061 4.058 4.120 -0.000 0.000 0.260 213 V C 0.081 175.946 176.094 -0.382 0.000 1.098 213 V CA 0.771 62.908 62.300 -0.271 0.000 1.121 213 V CB -0.416 31.158 31.823 -0.415 0.000 0.714 213 V HN 0.161 nan 8.190 nan 0.000 0.487 214 F N 1.944 121.868 119.950 -0.043 0.000 2.499 214 F HA 0.357 4.884 4.527 -0.000 0.000 0.353 214 F C 1.149 176.929 175.800 -0.034 0.000 1.196 214 F CA -0.287 57.681 58.000 -0.053 0.000 1.244 214 F CB -0.104 38.829 39.000 -0.112 0.000 1.577 214 F HN 0.133 nan 8.300 nan 0.000 0.614 215 S N 0.660 116.405 115.700 0.074 0.000 2.589 215 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 215 S C 1.342 175.976 174.600 0.058 0.000 1.342 215 S CA -0.791 57.437 58.200 0.047 0.000 1.005 215 S CB 0.988 64.195 63.200 0.011 0.000 0.909 215 S HN 0.536 nan 8.310 nan 0.000 0.555 216 E N 1.074 121.295 120.200 0.035 0.000 2.085 216 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 216 E C 2.054 178.661 176.600 0.011 0.000 0.994 216 E CA 1.350 57.766 56.400 0.028 0.000 0.801 216 E CB -0.380 29.331 29.700 0.019 0.000 0.743 216 E HN 0.737 nan 8.360 nan 0.000 0.453 217 R N 1.216 121.712 120.500 -0.006 0.000 2.073 217 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 217 R C 2.329 178.595 176.300 -0.055 0.000 1.134 217 R CA 0.947 57.023 56.100 -0.040 0.000 0.952 217 R CB -0.899 29.373 30.300 -0.047 0.000 0.850 217 R HN 0.186 nan 8.270 nan 0.000 0.433 218 L N 0.276 121.491 121.223 -0.013 0.000 2.017 218 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 218 L C 2.035 178.932 176.870 0.045 0.000 1.073 218 L CA 1.733 56.572 54.840 -0.002 0.000 0.745 218 L CB -0.530 41.588 42.059 0.099 0.000 0.894 218 L HN 0.313 nan 8.230 nan 0.000 0.432 219 L N -0.855 120.429 121.223 0.101 0.000 2.083 219 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 219 L C 2.235 179.134 176.870 0.049 0.000 1.083 219 L CA 1.225 56.123 54.840 0.097 0.000 0.752 219 L CB -0.816 41.276 42.059 0.055 0.000 0.899 219 L HN 0.280 nan 8.230 nan 0.000 0.433 220 D N 0.190 120.590 120.400 0.001 0.000 2.104 220 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 220 D C 2.382 178.629 176.300 -0.089 0.000 0.994 220 D CA 1.210 55.192 54.000 -0.031 0.000 0.830 220 D CB -0.215 40.551 40.800 -0.057 0.000 0.959 220 D HN 0.236 nan 8.370 nan 0.000 0.452 221 L N -0.392 120.722 121.223 -0.182 0.000 2.017 221 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 221 L C 2.479 179.211 176.870 -0.230 0.000 1.073 221 L CA 1.081 55.689 54.840 -0.387 0.000 0.745 221 L CB -0.495 41.224 42.059 -0.567 0.000 0.894 221 L HN 0.072 nan 8.230 nan 0.000 0.432 222 Y N -0.153 120.180 120.300 0.055 0.000 2.242 222 Y HA -0.179 4.371 4.550 -0.001 0.000 0.291 222 Y C 2.607 178.524 175.900 0.028 0.000 1.137 222 Y CA 0.872 59.017 58.100 0.074 0.000 1.181 222 Y CB -0.905 37.509 38.460 -0.076 0.000 0.989 222 Y HN 0.120 nan 8.280 nan 0.000 0.527 223 A N 0.016 122.946 122.820 0.184 0.000 1.898 223 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 223 A C 2.293 180.012 177.584 0.224 0.000 1.181 223 A CA 1.589 53.796 52.037 0.283 0.000 0.620 223 A CB -0.561 18.561 19.000 0.204 0.000 0.819 223 A HN 0.369 nan 8.150 nan 0.000 0.442 224 R N -0.711 119.826 120.500 0.061 0.000 2.096 224 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 224 R C 2.658 178.947 176.300 -0.019 0.000 1.127 224 R CA 1.468 57.556 56.100 -0.022 0.000 0.968 224 R CB -0.308 29.925 30.300 -0.110 0.000 0.861 224 R HN 0.562 nan 8.270 nan 0.000 0.440 225 S N 0.023 115.736 115.700 0.023 0.000 2.345 225 S HA -0.195 4.274 4.470 -0.000 0.000 0.220 225 S C 1.864 176.515 174.600 0.085 0.000 1.031 225 S CA 1.336 59.575 58.200 0.065 0.000 0.996 225 S CB -0.262 63.071 63.200 0.221 0.000 0.882 225 S HN 0.586 nan 8.310 nan 0.000 0.445 226 Y N 0.305 120.566 120.300 -0.064 0.000 2.561 226 Y HA 0.474 5.024 4.550 0.000 0.000 0.291 226 Y C 1.905 177.718 175.900 -0.146 0.000 1.141 226 Y CA 0.486 58.501 58.100 -0.141 0.000 1.303 226 Y CB -0.384 37.941 38.460 -0.225 0.000 1.015 226 Y HN 0.270 nan 8.280 nan 0.000 0.547 227 A N 1.247 123.875 122.820 -0.321 0.000 2.119 227 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 227 A C 1.069 178.498 177.584 -0.259 0.000 1.152 227 A CA -0.132 51.676 52.037 -0.383 0.000 0.708 227 A CB -0.373 18.509 19.000 -0.198 0.000 0.805 227 A HN 0.406 nan 8.150 nan 0.000 0.460 228 K N 0.556 120.821 120.400 -0.225 0.000 2.491 228 K HA 0.047 4.366 4.320 -0.000 0.000 0.279 228 K C -1.901 174.533 176.600 -0.277 0.000 1.026 228 K CA -0.900 55.245 56.287 -0.237 0.000 1.070 228 K CB 0.354 32.662 32.500 -0.321 0.000 0.887 228 K HN 0.047 nan 8.250 nan 0.000 0.481 229 P HA -0.231 nan 4.420 nan 0.000 0.216 229 P C 1.084 178.330 177.300 -0.090 0.000 1.153 229 P CA 1.397 64.433 63.100 -0.107 0.000 0.858 229 P CB -0.067 31.616 31.700 -0.027 0.000 0.789 230 H N -2.142 116.912 119.070 -0.026 0.000 2.462 230 H HA 0.134 4.690 4.556 -0.001 0.000 0.292 230 H C 1.314 176.640 175.328 -0.004 0.000 1.049 230 H CA 1.228 57.274 56.048 -0.003 0.000 1.334 230 H CB -0.673 29.103 29.762 0.023 0.000 1.404 230 H HN 0.017 nan 8.280 nan 0.000 0.544 231 S N 0.876 116.286 115.700 -0.482 0.000 2.414 231 S HA -0.026 4.443 4.470 -0.000 0.000 0.227 231 S C 2.173 176.638 174.600 -0.224 0.000 1.022 231 S CA 0.523 58.573 58.200 -0.250 0.000 0.958 231 S CB -0.160 62.873 63.200 -0.277 0.000 0.797 231 S HN 0.207 nan 8.310 nan 0.000 0.493 232 L N 3.243 124.278 121.223 -0.314 0.000 2.017 232 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 232 L C 2.062 178.676 176.870 -0.427 0.000 1.073 232 L CA 1.705 56.286 54.840 -0.432 0.000 0.745 232 L CB -0.828 41.019 42.059 -0.352 0.000 0.894 232 L HN 0.338 nan 8.230 nan 0.000 0.432 233 N N -0.421 118.163 118.700 -0.194 0.000 2.084 233 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 233 N C 1.808 177.194 175.510 -0.208 0.000 1.030 233 N CA 1.483 54.465 53.050 -0.114 0.000 0.849 233 N CB -0.013 38.456 38.487 -0.030 0.000 1.012 233 N HN 0.459 nan 8.380 nan 0.000 0.423 234 A N 0.727 123.461 122.820 -0.144 0.000 1.908 234 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 234 A C 2.487 179.991 177.584 -0.133 0.000 1.181 234 A CA 1.984 53.927 52.037 -0.156 0.000 0.627 234 A CB -0.892 18.241 19.000 0.222 0.000 0.818 234 A HN 0.459 nan 8.150 nan 0.000 0.445 235 S N -0.512 115.114 115.700 -0.124 0.000 2.365 235 S HA -0.173 4.296 4.470 -0.000 0.000 0.225 235 S C 1.505 176.109 174.600 0.006 0.000 1.039 235 S CA 1.867 60.041 58.200 -0.044 0.000 1.033 235 S CB -0.530 62.417 63.200 -0.421 0.000 0.887 235 S HN 0.585 nan 8.310 nan 0.000 0.447 236 F N 1.427 121.379 119.950 0.005 0.000 2.512 236 F HA 0.182 4.708 4.527 -0.001 0.000 0.296 236 F C 2.304 178.116 175.800 0.021 0.000 1.110 236 F CA -0.064 57.916 58.000 -0.033 0.000 1.446 236 F CB -0.695 38.163 39.000 -0.238 0.000 1.092 236 F HN 0.074 nan 8.300 nan 0.000 0.554 237 E N -0.232 119.885 120.200 -0.139 0.000 2.153 237 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 237 E C 2.043 178.486 176.600 -0.262 0.000 0.988 237 E CA 1.168 57.310 56.400 -0.431 0.000 0.811 237 E CB -0.633 28.294 29.700 -1.289 0.000 0.746 237 E HN 0.449 nan 8.360 nan 0.000 0.466 238 Y N -0.220 120.066 120.300 -0.023 0.000 2.207 238 Y HA -0.225 4.324 4.550 -0.000 0.000 0.287 238 Y C 2.120 178.065 175.900 0.075 0.000 1.156 238 Y CA 1.311 59.477 58.100 0.109 0.000 1.182 238 Y CB -0.675 37.820 38.460 0.059 0.000 0.979 238 Y HN 0.157 nan 8.280 nan 0.000 0.521 239 Y N -0.979 119.526 120.300 0.341 0.000 2.337 239 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 239 Y C 2.292 178.271 175.900 0.132 0.000 1.123 239 Y CA 0.796 59.052 58.100 0.261 0.000 1.201 239 Y CB -0.293 38.356 38.460 0.316 0.000 1.011 239 Y HN -0.096 nan 8.280 nan 0.000 0.545 240 R N -0.121 120.523 120.500 0.241 0.000 2.189 240 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 240 R C 1.939 178.298 176.300 0.098 0.000 1.092 240 R CA 0.918 57.101 56.100 0.137 0.000 0.989 240 R CB -0.249 30.103 30.300 0.087 0.000 0.876 240 R HN 0.247 nan 8.270 nan 0.000 0.457 241 A N 0.574 123.454 122.820 0.100 0.000 2.275 241 A HA 0.030 4.349 4.320 -0.000 0.000 0.212 241 A C 1.762 179.364 177.584 0.030 0.000 1.201 241 A CA -0.053 52.037 52.037 0.088 0.000 0.843 241 A CB 0.005 19.089 19.000 0.140 0.000 0.873 241 A HN 0.164 nan 8.150 nan 0.000 0.492 242 L N 0.634 121.840 121.223 -0.029 0.000 2.046 242 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 242 L C 1.706 178.489 176.870 -0.145 0.000 1.077 242 L CA 2.344 57.049 54.840 -0.226 0.000 0.747 242 L CB -0.930 40.899 42.059 -0.383 0.000 0.896 242 L HN 0.496 nan 8.230 nan 0.000 0.432 243 N N -0.866 117.825 118.700 -0.015 0.000 2.166 243 N HA -0.231 4.508 4.740 -0.000 0.000 0.186 243 N C 1.761 177.296 175.510 0.042 0.000 1.019 243 N CA 1.163 54.249 53.050 0.061 0.000 0.856 243 N CB -0.111 38.434 38.487 0.096 0.000 0.993 243 N HN 0.512 nan 8.380 nan 0.000 0.426 244 E N 0.626 120.845 120.200 0.032 0.000 2.077 244 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 244 E C 1.569 178.185 176.600 0.026 0.000 0.989 244 E CA 1.047 57.470 56.400 0.039 0.000 0.800 244 E CB 0.136 29.866 29.700 0.051 0.000 0.746 244 E HN 0.216 nan 8.360 nan 0.000 0.452 245 S N -0.035 115.660 115.700 -0.008 0.000 2.368 245 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 245 S C 2.035 176.612 174.600 -0.038 0.000 1.030 245 S CA 1.143 59.327 58.200 -0.026 0.000 0.999 245 S CB -0.207 62.929 63.200 -0.108 0.000 0.844 245 S HN 0.157 nan 8.310 nan 0.000 0.459 246 V N 2.139 122.005 119.914 -0.079 0.000 2.287 246 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 246 V C 2.478 178.594 176.094 0.036 0.000 1.053 246 V CA 1.795 64.069 62.300 -0.043 0.000 1.027 246 V CB -0.639 31.170 31.823 -0.023 0.000 0.646 246 V HN 0.404 nan 8.190 nan 0.000 0.447 247 R N -0.527 120.005 120.500 0.053 0.000 2.081 247 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 247 R C 2.431 178.769 176.300 0.064 0.000 1.131 247 R CA 1.565 57.703 56.100 0.063 0.000 0.960 247 R CB -0.354 29.981 30.300 0.059 0.000 0.856 247 R HN 0.613 nan 8.270 nan 0.000 0.436 248 Q N 0.299 120.138 119.800 0.064 0.000 2.061 248 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 248 Q C 1.663 177.731 176.000 0.114 0.000 0.984 248 Q CA 1.367 57.217 55.803 0.078 0.000 0.846 248 Q CB -0.089 28.697 28.738 0.080 0.000 0.902 248 Q HN 0.301 nan 8.270 nan 0.000 0.421 249 N N 0.195 118.979 118.700 0.139 0.000 2.396 249 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 249 N C 1.403 177.027 175.510 0.190 0.000 1.028 249 N CA 0.998 54.190 53.050 0.236 0.000 0.893 249 N CB -0.203 38.410 38.487 0.211 0.000 0.967 249 N HN 0.235 nan 8.380 nan 0.000 0.440 250 A N 0.748 123.637 122.820 0.114 0.000 1.933 250 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 250 A C 2.224 179.850 177.584 0.071 0.000 1.175 250 A CA 1.597 53.682 52.037 0.080 0.000 0.628 250 A CB -0.338 18.701 19.000 0.064 0.000 0.814 250 A HN 0.246 nan 8.150 nan 0.000 0.444 251 E N 0.145 120.391 120.200 0.077 0.000 2.051 251 E HA -0.019 4.330 4.350 -0.000 0.000 0.189 251 E C 1.838 178.482 176.600 0.073 0.000 0.979 251 E CA 0.935 57.371 56.400 0.060 0.000 0.803 251 E CB -0.397 29.333 29.700 0.049 0.000 0.761 251 E HN 0.552 nan 8.360 nan 0.000 0.451 252 L N 0.122 121.412 121.223 0.111 0.000 2.131 252 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 252 L C 2.272 179.239 176.870 0.162 0.000 1.092 252 L CA 1.074 55.983 54.840 0.115 0.000 0.759 252 L CB -0.505 41.631 42.059 0.129 0.000 0.903 252 L HN 0.181 nan 8.230 nan 0.000 0.435 253 A N -0.337 122.611 122.820 0.214 0.000 2.239 253 A HA -0.098 4.222 4.320 -0.000 0.000 0.209 253 A C 2.073 179.673 177.584 0.026 0.000 1.171 253 A CA 0.677 52.812 52.037 0.165 0.000 0.768 253 A CB -0.350 18.669 19.000 0.031 0.000 0.790 253 A HN 0.323 nan 8.150 nan 0.000 0.478 254 K N -0.175 120.243 120.400 0.031 0.000 2.362 254 K HA -0.037 4.282 4.320 -0.000 0.000 0.200 254 K C -0.230 176.374 176.600 0.007 0.000 1.046 254 K CA 0.877 57.166 56.287 0.003 0.000 0.952 254 K CB -0.070 32.435 32.500 0.008 0.000 0.753 254 K HN 0.337 nan 8.250 nan 0.000 0.466 255 T N 1.495 116.066 114.554 0.029 0.000 2.756 255 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 255 T C -0.288 174.444 174.700 0.053 0.000 0.985 255 T CA -0.587 61.528 62.100 0.026 0.000 0.955 255 T CB 1.515 70.391 68.868 0.013 0.000 0.930 255 T HN 0.097 nan 8.240 nan 0.000 0.451 256 R N 2.865 123.387 120.500 0.036 0.000 2.643 256 R HA 0.313 4.653 4.340 -0.000 0.000 0.270 256 R C -0.239 176.104 176.300 0.072 0.000 1.061 256 R CA -0.421 55.712 56.100 0.055 0.000 1.107 256 R CB 0.310 30.624 30.300 0.024 0.000 0.999 256 R HN 0.570 nan 8.270 nan 0.000 0.460 257 L N 4.098 125.389 121.223 0.114 0.000 2.367 257 L HA 0.076 4.416 4.340 -0.000 0.000 0.275 257 L C 0.990 177.887 176.870 0.045 0.000 1.129 257 L CA -0.157 54.733 54.840 0.084 0.000 0.839 257 L CB 1.334 43.467 42.059 0.122 0.000 1.133 257 L HN 0.666 nan 8.230 nan 0.000 0.453 258 Q N 2.361 122.173 119.800 0.019 0.000 2.350 258 Q HA 0.163 4.503 4.340 -0.000 0.000 0.225 258 Q C 0.347 176.351 176.000 0.007 0.000 0.878 258 Q CA 0.172 55.982 55.803 0.011 0.000 0.935 258 Q CB 0.556 29.295 28.738 0.002 0.000 1.099 258 Q HN 0.653 nan 8.270 nan 0.000 0.527 259 M N 0.891 120.490 119.600 -0.002 0.000 2.228 259 M HA 0.424 4.904 4.480 -0.000 0.000 0.326 259 M C -2.515 173.804 176.300 0.032 0.000 1.122 259 M CA -1.792 53.505 55.300 -0.004 0.000 1.161 259 M CB -0.461 32.119 32.600 -0.034 0.000 1.437 259 M HN -0.316 nan 8.290 nan 0.000 0.465 260 P HA 0.150 nan 4.420 nan 0.000 0.264 260 P C -0.693 176.772 177.300 0.276 0.000 1.193 260 P CA 0.392 63.580 63.100 0.147 0.000 0.763 260 P CB 0.289 32.032 31.700 0.071 0.000 0.810 261 T N 0.937 115.637 114.554 0.244 0.000 2.900 261 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 261 T C -0.762 173.816 174.700 -0.204 0.000 1.044 261 T CA -0.897 61.242 62.100 0.065 0.000 0.995 261 T CB 1.320 70.162 68.868 -0.044 0.000 1.072 261 T HN 0.314 nan 8.240 nan 0.000 0.473 262 M N 3.095 122.369 119.600 -0.543 0.000 2.393 262 M HA 0.555 5.034 4.480 -0.000 0.000 0.299 262 M C -0.857 175.267 176.300 -0.293 0.000 1.103 262 M CA -0.455 54.454 55.300 -0.651 0.000 0.910 262 M CB 2.260 34.078 32.600 -1.303 0.000 1.659 262 M HN 1.038 nan 8.290 nan 0.000 0.445 263 T N 2.812 117.264 114.554 -0.170 0.000 2.888 263 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 263 T C -0.708 173.987 174.700 -0.008 0.000 1.017 263 T CA -0.823 61.256 62.100 -0.036 0.000 1.022 263 T CB 1.352 70.225 68.868 0.009 0.000 1.013 263 T HN 0.674 nan 8.240 nan 0.000 0.465 264 L N 1.452 122.699 121.223 0.041 0.000 2.381 264 L HA 0.868 5.208 4.340 -0.000 0.000 0.268 264 L C -0.273 176.629 176.870 0.053 0.000 0.997 264 L CA -1.279 53.593 54.840 0.053 0.000 0.818 264 L CB 2.099 44.178 42.059 0.033 0.000 1.310 264 L HN 1.048 nan 8.230 nan 0.000 0.416 265 A N 0.953 123.805 122.820 0.053 0.000 2.572 265 A HA 0.778 5.098 4.320 -0.000 0.000 0.295 265 A C -0.451 177.153 177.584 0.034 0.000 1.072 265 A CA -0.345 51.723 52.037 0.053 0.000 0.691 265 A CB 1.654 20.709 19.000 0.091 0.000 1.291 265 A HN 0.734 nan 8.150 nan 0.000 0.404 266 G N -0.264 108.549 108.800 0.021 0.000 2.403 266 G HA2 0.451 4.410 3.960 -0.000 0.000 0.259 266 G HA3 0.451 4.410 3.960 -0.000 0.000 0.259 266 G C 0.801 175.718 174.900 0.028 0.000 1.244 266 G CA 0.299 45.408 45.100 0.015 0.000 0.849 266 G HN 1.471 nan 8.290 nan 0.000 0.532 267 G N 1.082 109.897 108.800 0.025 0.000 2.838 267 G HA2 0.397 4.356 3.960 -0.000 0.000 0.210 267 G HA3 0.397 4.356 3.960 -0.000 0.000 0.210 267 G C 0.842 175.752 174.900 0.016 0.000 1.153 267 G CA 0.617 45.732 45.100 0.026 0.000 0.778 267 G HN 0.916 nan 8.290 nan 0.000 0.539 268 G N -0.281 108.526 108.800 0.012 0.000 2.532 268 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 268 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 268 G C 0.231 175.128 174.900 -0.005 0.000 1.349 268 G CA -0.026 45.077 45.100 0.005 0.000 1.038 268 G HN 0.492 nan 8.290 nan 0.000 0.518 269 A N -1.582 121.230 122.820 -0.013 0.000 2.546 269 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 269 A C 1.563 179.121 177.584 -0.043 0.000 1.063 269 A CA 1.420 53.436 52.037 -0.036 0.000 0.757 269 A CB -0.589 18.385 19.000 -0.042 0.000 0.991 269 A HN 2.534 nan 8.150 nan 0.000 0.503 270 G N 1.598 110.350 108.800 -0.081 0.000 2.213 270 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.236 270 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.236 270 G C 0.909 175.772 174.900 -0.061 0.000 0.991 270 G CA 0.417 45.453 45.100 -0.107 0.000 0.629 270 G HN 1.937 nan 8.290 nan 0.000 0.517 271 G N -0.836 107.950 108.800 -0.023 0.000 2.528 271 G HA2 0.552 4.512 3.960 -0.000 0.000 0.289 271 G HA3 0.552 4.512 3.960 -0.000 0.000 0.289 271 G C 1.052 175.964 174.900 0.019 0.000 1.192 271 G CA -0.021 45.085 45.100 0.009 0.000 0.921 271 G HN 0.055 nan 8.290 nan 0.000 0.512 272 M N 0.553 120.187 119.600 0.057 0.000 2.506 272 M HA 0.142 4.622 4.480 -0.000 0.000 0.260 272 M C 1.900 178.285 176.300 0.142 0.000 1.104 272 M CA 0.939 56.296 55.300 0.094 0.000 1.112 272 M CB -1.183 31.501 32.600 0.140 0.000 1.401 272 M HN 0.978 nan 8.290 nan 0.000 0.473 273 G N 1.785 110.647 108.800 0.104 0.000 2.611 273 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.301 273 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.301 273 G C 0.777 175.752 174.900 0.126 0.000 1.233 273 G CA 1.489 46.648 45.100 0.098 0.000 0.993 273 G HN 0.439 nan 8.290 nan 0.000 0.553 274 T N -1.590 113.034 114.554 0.117 0.000 3.072 274 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 274 T C 2.033 176.809 174.700 0.127 0.000 1.127 274 T CA 1.754 63.910 62.100 0.094 0.000 1.107 274 T CB -0.104 68.797 68.868 0.056 0.000 0.910 274 T HN 0.892 nan 8.240 nan 0.000 0.513 275 F N 2.177 122.157 119.950 0.050 0.000 2.126 275 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 275 F C 2.464 178.306 175.800 0.071 0.000 1.096 275 F CA 1.565 59.603 58.000 0.065 0.000 1.255 275 F CB -0.523 38.547 39.000 0.118 0.000 0.997 275 F HN 0.152 nan 8.300 nan 0.000 0.479 276 Q N 0.427 120.427 119.800 0.332 0.000 2.030 276 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 276 Q C 2.130 178.160 176.000 0.050 0.000 0.986 276 Q CA 2.357 58.298 55.803 0.230 0.000 0.843 276 Q CB -0.737 28.118 28.738 0.195 0.000 0.904 276 Q HN 0.527 nan 8.270 nan 0.000 0.420 277 L N 0.265 121.500 121.223 0.020 0.000 2.093 277 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 277 L C 1.836 178.670 176.870 -0.061 0.000 1.085 277 L CA 1.774 56.599 54.840 -0.024 0.000 0.755 277 L CB -0.474 41.564 42.059 -0.036 0.000 0.904 277 L HN 0.175 nan 8.230 nan 0.000 0.435 278 E N -0.282 119.857 120.200 -0.101 0.000 2.110 278 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 278 E C 2.035 178.523 176.600 -0.187 0.000 0.988 278 E CA 1.398 57.715 56.400 -0.139 0.000 0.804 278 E CB -0.289 29.320 29.700 -0.152 0.000 0.745 278 E HN 0.714 nan 8.360 nan 0.000 0.458 279 Q N -0.058 119.549 119.800 -0.322 0.000 2.046 279 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 279 Q C 2.143 178.156 176.000 0.022 0.000 0.975 279 Q CA 1.478 57.138 55.803 -0.237 0.000 0.836 279 Q CB -0.076 28.416 28.738 -0.411 0.000 0.896 279 Q HN 0.118 nan 8.270 nan 0.000 0.428 280 M N 0.952 120.553 119.600 0.002 0.000 2.213 280 M HA -0.122 4.357 4.480 -0.000 0.000 0.263 280 M C 1.498 177.861 176.300 0.105 0.000 1.062 280 M CA 1.666 57.012 55.300 0.076 0.000 1.105 280 M CB -0.007 32.617 32.600 0.039 0.000 1.385 280 M HN 0.048 nan 8.290 nan 0.000 0.417 281 K N -0.522 119.900 120.400 0.037 0.000 2.211 281 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 281 K C 1.752 178.369 176.600 0.028 0.000 1.047 281 K CA 1.283 57.581 56.287 0.020 0.000 0.935 281 K CB -0.343 32.148 32.500 -0.016 0.000 0.728 281 K HN 0.477 nan 8.250 nan 0.000 0.452 282 A N -0.352 122.494 122.820 0.044 0.000 2.123 282 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 282 A C 1.271 178.789 177.584 -0.110 0.000 1.152 282 A CA 0.824 52.837 52.037 -0.041 0.000 0.728 282 A CB -0.152 18.797 19.000 -0.085 0.000 0.814 282 A HN 0.254 nan 8.150 nan 0.000 0.464 283 Y N -1.140 119.153 120.300 -0.011 0.000 2.535 283 Y HA 0.519 5.069 4.550 -0.001 0.000 0.266 283 Y C 1.189 177.116 175.900 0.046 0.000 1.088 283 Y CA 0.252 58.369 58.100 0.029 0.000 1.285 283 Y CB 0.347 38.824 38.460 0.029 0.000 1.166 283 Y HN 0.246 nan 8.280 nan 0.000 0.525 284 A N -0.189 122.734 122.820 0.171 0.000 2.355 284 A HA 0.487 4.807 4.320 -0.000 0.000 0.317 284 A C 0.553 178.170 177.584 0.056 0.000 1.094 284 A CA -0.439 51.661 52.037 0.104 0.000 0.764 284 A CB 1.195 20.245 19.000 0.084 0.000 1.230 284 A HN 0.148 nan 8.150 nan 0.000 0.448 285 E N 1.169 121.394 120.200 0.042 0.000 2.107 285 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 285 E C -0.095 176.520 176.600 0.025 0.000 0.982 285 E CA 1.503 57.918 56.400 0.026 0.000 0.809 285 E CB 0.259 29.971 29.700 0.020 0.000 0.756 285 E HN 0.581 nan 8.360 nan 0.000 0.459 286 D N 0.322 120.742 120.400 0.033 0.000 2.432 286 D HA 0.222 4.862 4.640 -0.000 0.000 0.265 286 D C -1.696 174.634 176.300 0.049 0.000 1.160 286 D CA -0.481 53.544 54.000 0.041 0.000 0.911 286 D CB 0.750 41.579 40.800 0.048 0.000 1.052 286 D HN -0.022 nan 8.370 nan 0.000 0.508 287 V N 3.322 123.252 119.914 0.027 0.000 2.760 287 V HA 0.605 4.724 4.120 -0.000 0.000 0.309 287 V C -1.295 174.778 176.094 -0.034 0.000 1.077 287 V CA -0.615 61.683 62.300 -0.003 0.000 0.910 287 V CB 1.977 33.792 31.823 -0.013 0.000 1.008 287 V HN 0.507 nan 8.190 nan 0.000 0.424 288 E N 4.742 124.891 120.200 -0.085 0.000 2.312 288 E HA 0.859 5.208 4.350 -0.000 0.000 0.267 288 E C -0.506 175.935 176.600 -0.264 0.000 0.894 288 E CA -0.920 55.390 56.400 -0.151 0.000 0.773 288 E CB 2.610 32.245 29.700 -0.109 0.000 1.241 288 E HN 0.918 nan 8.360 nan 0.000 0.432 289 G N 1.177 109.766 108.800 -0.352 0.000 2.619 289 G HA2 0.507 4.466 3.960 -0.000 0.000 0.296 289 G HA3 0.507 4.466 3.960 -0.000 0.000 0.296 289 G C -1.371 173.176 174.900 -0.588 0.000 1.334 289 G CA -0.553 44.335 45.100 -0.354 0.000 0.934 289 G HN 0.535 nan 8.290 nan 0.000 0.476 290 H N -0.577 118.474 119.070 -0.033 0.000 2.806 290 H HA 0.512 5.067 4.556 -0.001 0.000 0.367 290 H C -1.148 174.177 175.328 -0.006 0.000 1.136 290 H CA -0.473 55.565 56.048 -0.018 0.000 1.178 290 H CB 2.422 32.169 29.762 -0.024 0.000 1.718 290 H HN 0.316 nan 8.280 nan 0.000 0.540 291 V N 3.798 123.784 119.914 0.120 0.000 2.417 291 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 291 V C -0.313 175.820 176.094 0.065 0.000 1.024 291 V CA -0.749 61.596 62.300 0.076 0.000 0.861 291 V CB 1.610 33.467 31.823 0.056 0.000 0.985 291 V HN 0.381 nan 8.190 nan 0.000 0.436 292 L N 8.370 129.618 121.223 0.042 0.000 2.270 292 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 292 L C -2.289 174.590 176.870 0.015 0.000 1.059 292 L CA -1.511 53.341 54.840 0.020 0.000 0.839 292 L CB 0.767 42.826 42.059 0.001 0.000 1.221 292 L HN 0.416 nan 8.230 nan 0.000 0.431 293 P HA 0.222 nan 4.420 nan 0.000 0.269 293 P C 0.895 178.198 177.300 0.006 0.000 1.209 293 P CA 0.271 63.378 63.100 0.012 0.000 0.776 293 P CB 0.808 32.515 31.700 0.011 0.000 0.876 294 G N 0.515 109.319 108.800 0.007 0.000 2.159 294 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 294 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 294 G C -0.071 174.836 174.900 0.011 0.000 0.977 294 G CA -0.068 45.036 45.100 0.007 0.000 0.652 294 G HN 0.690 nan 8.290 nan 0.000 0.531 295 c N -0.197 118.410 118.600 0.013 0.000 2.563 295 c HA 0.865 5.435 4.570 -0.000 0.000 0.314 295 c C 1.318 175.423 174.090 0.025 0.000 1.199 295 c CA -0.028 56.313 56.329 0.020 0.000 1.564 295 c CB 1.275 43.787 42.510 0.003 0.000 2.173 295 c HN 0.725 nan 8.230 nan 0.000 0.485 296 G N 0.198 109.028 108.800 0.049 0.000 3.022 296 G HA2 0.201 4.161 3.960 -0.000 0.000 0.157 296 G HA3 0.201 4.161 3.960 -0.000 0.000 0.157 296 G C 0.725 175.625 174.900 -0.001 0.000 1.468 296 G CA 0.352 45.476 45.100 0.039 0.000 1.058 296 G HN 0.847 nan 8.290 nan 0.000 0.581 297 H N -1.181 117.754 119.070 -0.226 0.000 2.436 297 H HA 0.044 4.600 4.556 -0.000 0.000 0.294 297 H C 0.559 175.671 175.328 -0.360 0.000 1.048 297 H CA 0.514 56.296 56.048 -0.443 0.000 1.353 297 H CB -0.002 29.226 29.762 -0.890 0.000 1.414 297 H HN 0.380 nan 8.280 nan 0.000 0.536 298 W N 1.850 123.174 121.300 0.039 0.000 1.603 298 W HA 0.257 4.917 4.660 -0.001 0.000 0.392 298 W C 0.609 177.052 176.519 -0.126 0.000 0.661 298 W CA -0.486 56.867 57.345 0.014 0.000 2.021 298 W CB -0.014 29.604 29.460 0.263 0.000 1.759 298 W HN 0.131 nan 8.180 nan 0.000 0.334 299 L N 1.886 122.988 121.223 -0.201 0.000 2.013 299 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 299 L C -0.199 176.559 176.870 -0.188 0.000 1.073 299 L CA 1.440 56.162 54.840 -0.198 0.000 0.753 299 L CB -1.711 40.192 42.059 -0.261 0.000 0.890 299 L HN 0.046 nan 8.230 nan 0.000 0.432 300 P HA -0.144 nan 4.420 nan 0.000 0.218 300 P C 1.114 178.277 177.300 -0.228 0.000 1.149 300 P CA 1.321 64.260 63.100 -0.268 0.000 0.817 300 P CB 0.158 31.573 31.700 -0.474 0.000 0.785 301 E N -0.967 119.124 120.200 -0.183 0.000 2.162 301 E HA -0.027 4.322 4.350 -0.000 0.000 0.193 301 E C 1.937 178.407 176.600 -0.217 0.000 0.953 301 E CA 0.515 56.760 56.400 -0.259 0.000 0.849 301 E CB -0.391 29.052 29.700 -0.427 0.000 0.810 301 E HN 0.271 nan 8.360 nan 0.000 0.470 302 E N -0.528 119.620 120.200 -0.085 0.000 2.106 302 E HA -0.076 4.273 4.350 -0.000 0.000 0.192 302 E C 0.116 176.684 176.600 -0.052 0.000 0.984 302 E CA 0.810 57.193 56.400 -0.029 0.000 0.806 302 E CB 0.182 29.944 29.700 0.103 0.000 0.750 302 E HN 0.178 nan 8.360 nan 0.000 0.458 303 c N 0.235 118.796 118.600 -0.065 0.000 3.246 303 c HA 0.464 5.034 4.570 -0.000 0.000 0.204 303 c C 1.392 175.435 174.090 -0.079 0.000 1.879 303 c CA -0.784 55.508 56.329 -0.062 0.000 1.318 303 c CB -0.177 42.307 42.510 -0.043 0.000 2.288 303 c HN 0.394 nan 8.230 nan 0.000 0.530 304 A N 1.327 124.086 122.820 -0.101 0.000 1.883 304 A HA -0.008 4.311 4.320 -0.000 0.000 0.217 304 A C 2.317 179.855 177.584 -0.077 0.000 1.186 304 A CA 2.455 54.426 52.037 -0.110 0.000 0.624 304 A CB -0.558 18.354 19.000 -0.146 0.000 0.822 304 A HN 0.807 nan 8.150 nan 0.000 0.444 305 A N 0.011 122.791 122.820 -0.067 0.000 1.845 305 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 305 A C 0.482 178.039 177.584 -0.044 0.000 1.195 305 A CA 1.736 53.743 52.037 -0.050 0.000 0.616 305 A CB -1.545 17.429 19.000 -0.043 0.000 0.832 305 A HN 0.512 nan 8.150 nan 0.000 0.443 306 P HA -0.155 nan 4.420 nan 0.000 0.219 306 P C 1.825 179.091 177.300 -0.057 0.000 1.150 306 P CA 1.291 64.359 63.100 -0.054 0.000 0.814 306 P CB -0.213 31.454 31.700 -0.055 0.000 0.787 307 M N -0.216 119.354 119.600 -0.051 0.000 2.117 307 M HA -0.149 4.330 4.480 -0.000 0.000 0.262 307 M C 1.598 177.890 176.300 -0.014 0.000 1.065 307 M CA 1.892 57.169 55.300 -0.038 0.000 1.114 307 M CB -0.574 31.998 32.600 -0.045 0.000 1.361 307 M HN -0.148 nan 8.290 nan 0.000 0.408 308 N N 0.619 119.311 118.700 -0.014 0.000 2.069 308 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 308 N C 1.694 177.205 175.510 0.002 0.000 1.031 308 N CA 1.579 54.631 53.050 0.004 0.000 0.852 308 N CB -0.681 37.802 38.487 -0.007 0.000 1.018 308 N HN 0.324 nan 8.380 nan 0.000 0.423 309 R N 1.269 121.761 120.500 -0.013 0.000 2.083 309 R HA 0.036 4.376 4.340 -0.000 0.000 0.237 309 R C 2.094 178.388 176.300 -0.011 0.000 1.137 309 R CA 1.180 57.272 56.100 -0.013 0.000 0.951 309 R CB -0.892 29.392 30.300 -0.027 0.000 0.851 309 R HN 0.243 nan 8.270 nan 0.000 0.434 310 L N -0.328 120.873 121.223 -0.036 0.000 2.046 310 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 310 L C 2.392 179.289 176.870 0.045 0.000 1.077 310 L CA 1.235 56.050 54.840 -0.042 0.000 0.747 310 L CB -0.491 41.493 42.059 -0.124 0.000 0.896 310 L HN 0.059 nan 8.230 nan 0.000 0.432 311 V N 0.115 120.053 119.914 0.039 0.000 2.261 311 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 311 V C 2.305 178.444 176.094 0.075 0.000 1.047 311 V CA 1.911 64.251 62.300 0.067 0.000 1.015 311 V CB -0.306 31.536 31.823 0.031 0.000 0.642 311 V HN 0.298 nan 8.190 nan 0.000 0.446 312 I N 0.243 120.839 120.570 0.043 0.000 2.179 312 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 312 I C 2.359 178.501 176.117 0.041 0.000 1.088 312 I CA 2.035 63.358 61.300 0.039 0.000 1.357 312 I CB -0.441 37.583 38.000 0.039 0.000 1.051 312 I HN 0.362 nan 8.210 nan 0.000 0.409 313 D N 0.632 121.063 120.400 0.052 0.000 2.097 313 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 313 D C 2.022 178.374 176.300 0.087 0.000 0.989 313 D CA 1.355 55.386 54.000 0.052 0.000 0.827 313 D CB -0.146 40.689 40.800 0.058 0.000 0.966 313 D HN 0.256 nan 8.370 nan 0.000 0.456 314 F N 0.604 120.553 119.950 -0.002 0.000 2.134 314 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 314 F C 1.935 177.734 175.800 -0.001 0.000 1.097 314 F CA 1.195 59.201 58.000 0.010 0.000 1.264 314 F CB -0.172 38.840 39.000 0.019 0.000 1.001 314 F HN -0.008 nan 8.300 nan 0.000 0.479 315 L N -0.917 120.288 121.223 -0.030 0.000 2.240 315 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 315 L C 2.136 179.008 176.870 0.005 0.000 1.106 315 L CA 0.937 55.698 54.840 -0.131 0.000 0.793 315 L CB -0.667 41.245 42.059 -0.246 0.000 0.927 315 L HN 0.022 nan 8.230 nan 0.000 0.446 316 S N -0.531 115.148 115.700 -0.035 0.000 2.603 316 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 316 S C 1.800 176.363 174.600 -0.062 0.000 0.967 316 S CA 0.245 58.314 58.200 -0.219 0.000 0.920 316 S CB -0.079 62.880 63.200 -0.400 0.000 0.773 316 S HN 0.359 nan 8.310 nan 0.000 0.529 317 R N 1.127 121.588 120.500 -0.065 0.000 2.237 317 R HA 0.054 4.394 4.340 -0.000 0.000 0.219 317 R C 1.351 177.657 176.300 0.011 0.000 1.080 317 R CA 0.596 56.673 56.100 -0.039 0.000 0.995 317 R CB -0.124 30.092 30.300 -0.140 0.000 0.875 317 R HN 0.313 nan 8.270 nan 0.000 0.462 318 G N 0.396 109.218 108.800 0.035 0.000 2.511 318 G HA2 0.286 4.246 3.960 -0.000 0.000 0.316 318 G HA3 0.286 4.246 3.960 -0.000 0.000 0.316 318 G C -0.729 174.309 174.900 0.230 0.000 1.210 318 G CA -0.819 44.335 45.100 0.091 0.000 0.969 318 G HN 0.119 nan 8.290 nan 0.000 0.492 319 R N 0.960 121.560 120.500 0.167 0.000 2.502 319 R HA 0.225 4.565 4.340 -0.000 0.000 0.292 319 R C 0.234 176.652 176.300 0.197 0.000 0.998 319 R CA 0.304 56.492 56.100 0.148 0.000 1.056 319 R CB 0.068 30.417 30.300 0.082 0.000 0.939 319 R HN 0.818 nan 8.270 nan 0.000 0.411 320 H N 0.005 119.064 119.070 -0.019 0.000 2.942 320 H HA 0.172 4.728 4.556 -0.000 0.000 0.316 320 H C -1.116 174.131 175.328 -0.135 0.000 1.323 320 H CA -0.916 54.959 56.048 -0.288 0.000 1.144 320 H CB 1.074 30.357 29.762 -0.797 0.000 1.866 320 H HN 0.619 nan 8.280 nan 0.000 0.545 321 H N 1.163 120.051 119.070 -0.304 0.000 2.819 321 H HA 0.158 4.713 4.556 -0.000 0.000 0.303 321 H C -0.755 174.453 175.328 -0.199 0.000 1.058 321 H CA 0.080 56.020 56.048 -0.180 0.000 1.471 321 H CB 0.277 29.956 29.762 -0.138 0.000 1.480 321 H HN 0.531 nan 8.280 nan 0.000 0.517 322 H N 0.000 118.672 119.070 -0.664 0.000 2.539 322 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 322 H CA 0.000 55.753 56.048 -0.492 0.000 1.023 322 H CB 0.000 29.540 29.762 -0.369 0.000 1.292 322 H HN 0.000 nan 8.280 nan 0.000 0.496