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 3i1p_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.678 174.600 0.129 0.000 1.055 1 S CA 0.000 58.359 58.200 0.264 0.000 1.107 1 S CB 0.000 63.400 63.200 0.334 0.000 0.593 2 R N -0.758 119.798 120.500 0.094 0.000 4.010 2 R HA -0.205 4.135 4.340 -0.000 0.000 0.409 2 R C 0.785 177.123 176.300 0.064 0.000 1.120 2 R CA 2.043 58.172 56.100 0.048 0.000 1.244 2 R CB -2.365 27.944 30.300 0.015 0.000 1.799 2 R HN 1.186 nan 8.270 nan 0.000 0.559 3 V N -6.252 113.720 119.914 0.096 0.000 3.264 3 V HA 0.438 4.558 4.120 -0.000 0.000 0.262 3 V C 1.480 177.648 176.094 0.123 0.000 1.616 3 V CA 0.713 63.068 62.300 0.092 0.000 1.033 3 V CB 0.191 32.063 31.823 0.082 0.000 0.865 3 V HN 0.153 nan 8.190 nan 0.000 0.420 4 A N 0.951 123.872 122.820 0.168 0.000 2.248 4 A HA 0.076 4.396 4.320 -0.000 0.000 0.210 4 A C 1.951 179.629 177.584 0.157 0.000 1.174 4 A CA 1.244 53.406 52.037 0.209 0.000 0.750 4 A CB -0.397 18.754 19.000 0.253 0.000 0.780 4 A HN 0.464 nan 8.150 nan 0.000 0.478 5 K N 0.121 120.589 120.400 0.114 0.000 2.202 5 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 5 K C 1.028 177.627 176.600 -0.001 0.000 1.051 5 K CA 0.784 57.105 56.287 0.057 0.000 0.977 5 K CB -0.857 31.684 32.500 0.068 0.000 0.792 5 K HN 0.361 nan 8.250 nan 0.000 0.469 6 A N 3.994 126.827 122.820 0.021 0.000 2.540 6 A HA 0.073 4.393 4.320 -0.000 0.000 0.264 6 A C -1.749 175.805 177.584 -0.049 0.000 1.080 6 A CA -0.606 51.431 52.037 0.000 0.000 0.776 6 A CB -0.145 18.874 19.000 0.033 0.000 1.011 6 A HN -0.003 nan 8.150 nan 0.000 0.514 7 P HA 0.159 nan 4.420 nan 0.000 0.247 7 P C 0.907 178.113 177.300 -0.157 0.000 1.225 7 P CA 0.662 63.655 63.100 -0.178 0.000 0.768 7 P CB 0.073 31.679 31.700 -0.157 0.000 1.020 8 V N -4.642 115.234 119.914 -0.063 0.000 0.473 8 V HA -0.319 3.801 4.120 -0.000 0.000 0.092 8 V C 0.784 176.873 176.094 -0.008 0.000 2.433 8 V CA 1.312 63.610 62.300 -0.003 0.000 3.661 8 V CB -2.052 29.785 31.823 0.024 0.000 0.941 8 V HN -0.003 nan 8.190 nan 0.000 0.987 9 V N -0.080 119.806 119.914 -0.046 0.000 3.493 9 V HA -0.060 4.060 4.120 -0.000 0.000 0.498 9 V C -0.487 175.609 176.094 0.004 0.000 0.682 9 V CA 1.101 63.381 62.300 -0.033 0.000 2.046 9 V CB -0.407 31.403 31.823 -0.021 0.000 2.479 9 V HN 2.087 nan 8.190 nan 0.000 0.507 10 V N 4.960 124.884 119.914 0.018 0.000 2.888 10 V HA 1.000 5.120 4.120 -0.000 0.000 0.309 10 V C -1.470 174.652 176.094 0.047 0.000 1.114 10 V CA -0.603 61.729 62.300 0.054 0.000 0.940 10 V CB 1.996 33.892 31.823 0.120 0.000 1.021 10 V HN 0.769 nan 8.190 nan 0.000 0.426 11 P HA 0.717 nan 4.420 nan 0.000 0.332 11 P C -0.038 177.277 177.300 0.026 0.000 1.348 11 P CA -0.100 63.014 63.100 0.024 0.000 0.840 11 P CB 1.037 32.743 31.700 0.011 0.000 2.049 12 A N -2.315 120.514 122.820 0.015 0.000 2.272 12 A HA 0.543 4.863 4.320 -0.000 0.000 0.275 12 A C 1.158 178.747 177.584 0.007 0.000 1.096 12 A CA 0.371 52.415 52.037 0.010 0.000 0.822 12 A CB -0.535 18.468 19.000 0.005 0.000 1.088 12 A HN 0.864 nan 8.150 nan 0.000 0.495 13 G N -1.377 107.425 108.800 0.003 0.000 2.708 13 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.229 13 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.229 13 G C 0.907 175.808 174.900 0.001 0.000 1.236 13 G CA 0.847 45.947 45.100 0.001 0.000 0.749 13 G HN 2.388 nan 8.290 nan 0.000 0.515 14 V N 0.053 119.972 119.914 0.008 0.000 2.843 14 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 14 V C 1.140 177.230 176.094 -0.007 0.000 1.120 14 V CA 1.524 63.831 62.300 0.012 0.000 1.254 14 V CB 1.261 33.105 31.823 0.035 0.000 0.901 14 V HN 0.484 nan 8.190 nan 0.000 0.503 15 D N 2.455 122.849 120.400 -0.011 0.000 2.355 15 D HA 0.031 4.671 4.640 -0.000 0.000 0.233 15 D C 0.636 176.895 176.300 -0.068 0.000 0.997 15 D CA 1.353 55.334 54.000 -0.032 0.000 0.920 15 D CB 0.137 40.927 40.800 -0.017 0.000 1.063 15 D HN 0.978 nan 8.370 nan 0.000 0.465 16 V N 0.361 120.250 119.914 -0.041 0.000 5.998 16 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 16 V C -0.417 175.631 176.094 -0.076 0.000 0.630 16 V CA 0.530 62.796 62.300 -0.057 0.000 0.750 16 V CB -1.566 30.151 31.823 -0.177 0.000 0.744 16 V HN 0.306 nan 8.190 nan 0.000 0.481 17 K N 3.256 123.638 120.400 -0.030 0.000 2.449 17 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 17 K C -0.465 176.132 176.600 -0.005 0.000 0.989 17 K CA -0.582 55.689 56.287 -0.026 0.000 0.916 17 K CB 1.467 33.953 32.500 -0.023 0.000 1.136 17 K HN 0.614 nan 8.250 nan 0.000 0.439 18 I N 4.776 125.347 120.570 0.001 0.000 2.291 18 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 18 I C 0.225 176.344 176.117 0.004 0.000 1.064 18 I CA 0.026 61.334 61.300 0.013 0.000 1.269 18 I CB 0.466 38.485 38.000 0.032 0.000 1.418 18 I HN 0.754 nan 8.210 nan 0.000 0.485 19 N N 5.086 123.786 118.700 0.001 0.000 2.216 19 N HA 0.012 4.752 4.740 -0.000 0.000 0.183 19 N C 1.154 176.662 175.510 -0.002 0.000 1.017 19 N CA 1.069 54.117 53.050 -0.002 0.000 0.861 19 N CB 0.262 38.747 38.487 -0.003 0.000 0.986 19 N HN 0.914 nan 8.380 nan 0.000 0.428 20 G N -0.322 108.477 108.800 -0.002 0.000 4.083 20 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.179 20 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.179 20 G C 0.727 175.622 174.900 -0.008 0.000 2.061 20 G CA -0.322 44.776 45.100 -0.004 0.000 1.122 20 G HN 0.052 nan 8.290 nan 0.000 0.350 21 Q N 0.376 120.171 119.800 -0.009 0.000 2.304 21 Q HA 0.356 4.696 4.340 -0.000 0.000 0.204 21 Q C 1.338 177.329 176.000 -0.015 0.000 0.936 21 Q CA 1.076 56.872 55.803 -0.012 0.000 0.878 21 Q CB 0.654 29.387 28.738 -0.008 0.000 0.983 21 Q HN 0.441 nan 8.270 nan 0.000 0.516 22 V N 0.643 120.550 119.914 -0.011 0.000 3.109 22 V HA 0.476 4.596 4.120 -0.000 0.000 0.317 22 V C 0.270 176.358 176.094 -0.009 0.000 1.074 22 V CA -0.570 61.723 62.300 -0.012 0.000 1.033 22 V CB 1.883 33.701 31.823 -0.008 0.000 1.111 22 V HN 0.070 nan 8.190 nan 0.000 0.458 23 I N 1.041 121.606 120.570 -0.008 0.000 2.752 23 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 23 I C -0.922 175.198 176.117 0.005 0.000 1.219 23 I CA -0.280 61.020 61.300 -0.000 0.000 1.030 23 I CB 2.772 40.769 38.000 -0.005 0.000 1.259 23 I HN 0.842 nan 8.210 nan 0.000 0.423 24 T N 3.062 117.622 114.554 0.011 0.000 3.011 24 T HA 0.653 5.003 4.350 -0.000 0.000 0.303 24 T C -0.857 173.853 174.700 0.017 0.000 0.997 24 T CA -0.521 61.586 62.100 0.012 0.000 1.007 24 T CB 1.539 70.410 68.868 0.006 0.000 1.017 24 T HN 0.165 nan 8.240 nan 0.000 0.443 25 I N 3.129 123.713 120.570 0.025 0.000 2.359 25 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 25 I C 0.167 176.297 176.117 0.022 0.000 1.018 25 I CA -0.665 60.652 61.300 0.028 0.000 1.173 25 I CB 1.545 39.574 38.000 0.049 0.000 1.326 25 I HN 0.531 nan 8.210 nan 0.000 0.462 26 K N 4.780 125.187 120.400 0.012 0.000 2.276 26 K HA 0.663 4.983 4.320 -0.000 0.000 0.283 26 K C -0.012 176.593 176.600 0.009 0.000 1.044 26 K CA -0.043 56.249 56.287 0.009 0.000 0.944 26 K CB 1.154 33.655 32.500 0.002 0.000 1.012 26 K HN 0.776 nan 8.250 nan 0.000 0.472 27 G N 2.351 111.156 108.800 0.009 0.000 3.176 27 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 27 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 27 G C -0.355 174.546 174.900 0.001 0.000 1.349 27 G CA -0.545 44.558 45.100 0.005 0.000 0.953 27 G HN 0.548 nan 8.290 nan 0.000 0.559 28 K N -0.506 119.892 120.400 -0.003 0.000 2.404 28 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 28 K C 0.704 177.301 176.600 -0.005 0.000 1.023 28 K CA 0.348 56.632 56.287 -0.005 0.000 1.094 28 K CB 0.445 32.940 32.500 -0.009 0.000 0.841 28 K HN 0.324 nan 8.250 nan 0.000 0.523 29 N N -0.111 118.587 118.700 -0.003 0.000 1.983 29 N HA -0.004 4.736 4.740 -0.000 0.000 0.234 29 N C -0.253 175.264 175.510 0.011 0.000 1.339 29 N CA 0.086 53.137 53.050 0.001 0.000 0.826 29 N CB 0.965 39.448 38.487 -0.007 0.000 1.156 29 N HN 0.073 nan 8.380 nan 0.000 0.468 30 G N 0.859 109.667 108.800 0.014 0.000 2.741 30 G HA2 0.206 4.166 3.960 -0.000 0.000 0.336 30 G HA3 0.206 4.166 3.960 -0.000 0.000 0.336 30 G C -0.742 174.169 174.900 0.019 0.000 1.022 30 G CA -0.349 44.765 45.100 0.024 0.000 1.193 30 G HN 0.278 nan 8.290 nan 0.000 0.455 31 E N 2.376 122.586 120.200 0.017 0.000 1.774 31 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 31 E C -0.263 176.345 176.600 0.013 0.000 1.207 31 E CA -0.450 55.957 56.400 0.012 0.000 1.054 31 E CB -0.221 29.485 29.700 0.010 0.000 1.074 31 E HN 0.384 nan 8.360 nan 0.000 0.433 32 L N 2.923 124.154 121.223 0.013 0.000 2.805 32 L HA -0.180 4.160 4.340 -0.000 0.000 0.688 32 L C -0.023 176.857 176.870 0.016 0.000 1.050 32 L CA 1.167 56.014 54.840 0.012 0.000 1.362 32 L CB -2.019 40.045 42.059 0.008 0.000 1.968 32 L HN 0.505 nan 8.230 nan 0.000 0.923 33 T N 0.435 115.002 114.554 0.021 0.000 3.162 33 T HA 0.592 4.942 4.350 -0.000 0.000 0.316 33 T C 0.616 175.327 174.700 0.019 0.000 1.182 33 T CA -1.063 61.053 62.100 0.026 0.000 1.015 33 T CB 0.508 69.400 68.868 0.040 0.000 1.089 33 T HN 0.358 nan 8.240 nan 0.000 0.646 34 R N 2.393 122.900 120.500 0.012 0.000 2.594 34 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 34 R C -0.157 176.144 176.300 0.001 0.000 1.074 34 R CA -0.515 55.588 56.100 0.006 0.000 1.105 34 R CB -0.272 30.030 30.300 0.003 0.000 1.008 34 R HN 0.762 nan 8.270 nan 0.000 0.472 35 T N -0.428 114.123 114.554 -0.005 0.000 3.548 35 T HA 0.285 4.635 4.350 -0.000 0.000 0.329 35 T C -0.397 174.290 174.700 -0.023 0.000 0.960 35 T CA -0.988 61.102 62.100 -0.015 0.000 1.041 35 T CB 0.757 69.613 68.868 -0.020 0.000 1.065 35 T HN 0.152 nan 8.240 nan 0.000 0.459 36 L N 2.931 124.140 121.223 -0.022 0.000 2.436 36 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 36 L C 0.639 177.488 176.870 -0.035 0.000 1.168 36 L CA 0.041 54.867 54.840 -0.023 0.000 0.815 36 L CB 0.165 42.214 42.059 -0.017 0.000 1.109 36 L HN 0.658 nan 8.230 nan 0.000 0.462 37 N N -0.261 118.418 118.700 -0.035 0.000 2.525 37 N HA 0.400 5.140 4.740 -0.000 0.000 0.288 37 N C 0.152 175.646 175.510 -0.027 0.000 1.242 37 N CA -0.438 52.586 53.050 -0.044 0.000 0.905 37 N CB 1.404 39.858 38.487 -0.054 0.000 1.258 37 N HN 0.714 nan 8.380 nan 0.000 0.551 38 D N -1.266 119.119 120.400 -0.025 0.000 2.602 38 D HA 0.244 4.884 4.640 -0.000 0.000 0.284 38 D C -0.663 175.642 176.300 0.009 0.000 1.065 38 D CA 0.068 54.065 54.000 -0.005 0.000 0.923 38 D CB 0.508 41.307 40.800 -0.001 0.000 1.373 38 D HN 0.412 nan 8.370 nan 0.000 0.492 39 A N 0.674 123.493 122.820 -0.002 0.000 2.411 39 A HA 0.523 4.843 4.320 -0.000 0.000 0.303 39 A C -0.704 176.858 177.584 -0.036 0.000 1.038 39 A CA -0.174 51.864 52.037 0.002 0.000 1.011 39 A CB 0.182 19.227 19.000 0.075 0.000 1.505 39 A HN 0.476 nan 8.150 nan 0.000 0.380 40 V N -1.079 118.797 119.914 -0.064 0.000 3.101 40 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 40 V C -0.430 175.616 176.094 -0.080 0.000 1.536 40 V CA -0.530 61.717 62.300 -0.088 0.000 1.004 40 V CB 1.541 33.306 31.823 -0.096 0.000 1.040 40 V HN 0.835 nan 8.190 nan 0.000 0.480 41 E N 0.241 120.408 120.200 -0.056 0.000 3.909 41 E HA 0.420 4.770 4.350 -0.000 0.000 0.236 41 E C -0.795 175.848 176.600 0.073 0.000 1.222 41 E CA -0.207 56.177 56.400 -0.027 0.000 1.205 41 E CB 1.202 30.853 29.700 -0.081 0.000 1.249 41 E HN 1.005 nan 8.360 nan 0.000 0.411 42 V N 2.433 122.418 119.914 0.119 0.000 2.509 42 V HA 0.162 4.282 4.120 -0.000 0.000 0.297 42 V C -0.691 175.541 176.094 0.231 0.000 1.014 42 V CA 0.743 63.236 62.300 0.321 0.000 1.127 42 V CB 0.195 32.140 31.823 0.203 0.000 0.925 42 V HN 0.368 nan 8.190 nan 0.000 0.480 43 K N 5.340 125.864 120.400 0.206 0.000 2.435 43 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 43 K C 0.079 176.687 176.600 0.014 0.000 0.954 43 K CA -0.845 55.480 56.287 0.064 0.000 0.820 43 K CB 1.863 34.357 32.500 -0.010 0.000 1.292 43 K HN 0.776 nan 8.250 nan 0.000 0.436 44 H N 1.050 120.092 119.070 -0.047 0.000 2.874 44 H HA 0.132 4.688 4.556 -0.000 0.000 0.264 44 H C 0.836 176.123 175.328 -0.067 0.000 1.007 44 H CA 1.155 57.166 56.048 -0.062 0.000 1.207 44 H CB 0.836 30.588 29.762 -0.016 0.000 1.487 44 H HN 0.868 nan 8.280 nan 0.000 0.505 45 A N 1.139 123.944 122.820 -0.025 0.000 1.888 45 A HA -0.362 3.958 4.320 -0.000 0.000 0.344 45 A C 1.140 178.745 177.584 0.036 0.000 1.767 45 A CA 2.474 54.486 52.037 -0.042 0.000 1.063 45 A CB -1.499 17.428 19.000 -0.122 0.000 1.470 45 A HN 0.543 nan 8.150 nan 0.000 0.706 46 D N -4.213 116.202 120.400 0.025 0.000 1.664 46 D HA 0.132 4.772 4.640 -0.000 0.000 0.621 46 D C 0.208 176.602 176.300 0.158 0.000 0.872 46 D CA 0.599 54.684 54.000 0.142 0.000 1.120 46 D CB -0.170 40.662 40.800 0.053 0.000 1.606 46 D HN 0.429 nan 8.370 nan 0.000 0.511 47 N N 0.204 118.864 118.700 -0.067 0.000 2.232 47 N HA 0.136 4.876 4.740 -0.000 0.000 0.240 47 N C 0.293 175.664 175.510 -0.233 0.000 1.307 47 N CA 0.448 53.462 53.050 -0.061 0.000 0.859 47 N CB 1.978 40.458 38.487 -0.012 0.000 1.260 47 N HN 0.324 nan 8.380 nan 0.000 0.501 48 T N -2.145 112.109 114.554 -0.500 0.000 1.672 48 T HA 0.618 4.968 4.350 -0.000 0.000 0.180 48 T C -0.556 173.775 174.700 -0.616 0.000 0.699 48 T CA -0.430 61.419 62.100 -0.418 0.000 1.153 48 T CB 1.147 69.850 68.868 -0.274 0.000 3.217 48 T HN -0.115 nan 8.240 nan 0.000 0.426 49 L N 1.019 121.961 121.223 -0.467 0.000 4.450 49 L HA 0.327 4.667 4.340 -0.000 0.000 0.217 49 L C -1.358 175.089 176.870 -0.706 0.000 1.090 49 L CA 0.115 54.687 54.840 -0.447 0.000 1.395 49 L CB -0.325 41.608 42.059 -0.209 0.000 1.704 49 L HN 0.905 nan 8.230 nan 0.000 0.713 50 T N 2.647 116.816 114.554 -0.642 0.000 2.823 50 T HA 0.803 5.153 4.350 -0.000 0.000 0.279 50 T C -0.265 174.044 174.700 -0.652 0.000 0.998 50 T CA -0.112 61.561 62.100 -0.713 0.000 0.994 50 T CB 1.058 69.739 68.868 -0.312 0.000 0.960 50 T HN 0.190 nan 8.240 nan 0.000 0.448 51 F N 0.256 120.187 119.950 -0.032 0.000 2.585 51 F HA 0.910 5.437 4.527 -0.000 0.000 0.350 51 F C 0.938 176.665 175.800 -0.121 0.000 1.074 51 F CA -0.986 56.977 58.000 -0.062 0.000 1.032 51 F CB 1.103 40.074 39.000 -0.049 0.000 1.330 51 F HN 0.767 nan 8.300 nan 0.000 0.495 52 G N -0.892 107.920 108.800 0.019 0.000 2.687 52 G HA2 0.660 4.620 3.960 -0.000 0.000 0.291 52 G HA3 0.660 4.620 3.960 -0.000 0.000 0.291 52 G C -3.249 171.452 174.900 -0.331 0.000 1.420 52 G CA -1.486 43.453 45.100 -0.268 0.000 0.796 52 G HN 0.360 nan 8.290 nan 0.000 0.485 53 P HA 0.507 nan 4.420 nan 0.000 0.338 53 P C -0.782 176.331 177.300 -0.311 0.000 1.308 53 P CA -0.436 62.384 63.100 -0.467 0.000 0.753 53 P CB 1.418 32.650 31.700 -0.780 0.000 1.579 54 R N -1.848 118.506 120.500 -0.243 0.000 2.799 54 R HA 0.268 4.608 4.340 -0.000 0.000 0.270 54 R C -0.535 175.624 176.300 -0.235 0.000 1.010 54 R CA -0.839 55.105 56.100 -0.259 0.000 0.916 54 R CB 0.799 30.895 30.300 -0.341 0.000 1.228 54 R HN 0.429 nan 8.270 nan 0.000 0.469 55 D N 1.124 121.365 120.400 -0.265 0.000 2.402 55 D HA -0.013 4.627 4.640 -0.000 0.000 0.268 55 D C 0.571 176.874 176.300 0.005 0.000 1.294 55 D CA 1.505 55.430 54.000 -0.124 0.000 0.945 55 D CB 0.304 41.038 40.800 -0.110 0.000 1.112 55 D HN 0.734 nan 8.370 nan 0.000 0.517 56 G N 3.648 112.528 108.800 0.133 0.000 2.366 56 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.299 56 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.299 56 G C -0.124 175.032 174.900 0.427 0.000 1.020 56 G CA 0.462 45.702 45.100 0.233 0.000 1.026 56 G HN 0.621 nan 8.290 nan 0.000 0.512 57 Y N -0.748 119.574 120.300 0.038 0.000 2.772 57 Y HA 0.645 5.195 4.550 -0.000 0.000 0.324 57 Y C 1.040 176.963 175.900 0.037 0.000 1.169 57 Y CA -1.038 57.078 58.100 0.026 0.000 1.198 57 Y CB 1.200 39.665 38.460 0.008 0.000 1.402 57 Y HN 0.448 nan 8.280 nan 0.000 0.577 58 A N 1.290 124.196 122.820 0.143 0.000 2.511 58 A HA 0.057 4.377 4.320 -0.000 0.000 0.242 58 A C -0.300 177.350 177.584 0.110 0.000 1.069 58 A CA -0.101 51.984 52.037 0.081 0.000 0.763 58 A CB -0.660 18.360 19.000 0.033 0.000 1.001 58 A HN 0.813 nan 8.150 nan 0.000 0.498 59 D N 1.413 121.873 120.400 0.100 0.000 3.172 59 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 59 D C 0.481 176.866 176.300 0.142 0.000 1.270 59 D CA 1.143 55.213 54.000 0.117 0.000 0.665 59 D CB -1.662 39.188 40.800 0.083 0.000 0.923 59 D HN 0.805 nan 8.370 nan 0.000 0.400 60 G N -1.166 107.747 108.800 0.188 0.000 2.651 60 G HA2 0.320 4.280 3.960 -0.000 0.000 0.260 60 G HA3 0.320 4.280 3.960 -0.000 0.000 0.260 60 G C 0.504 175.582 174.900 0.296 0.000 1.216 60 G CA -0.126 45.054 45.100 0.133 0.000 0.913 60 G HN 0.496 nan 8.290 nan 0.000 0.535 61 W N -1.398 119.926 121.300 0.040 0.000 0.644 61 W HA -0.350 4.310 4.660 -0.000 0.000 0.217 61 W C 2.342 178.884 176.519 0.039 0.000 0.935 61 W CA 2.403 59.773 57.345 0.042 0.000 0.519 61 W CB -1.736 27.745 29.460 0.035 0.000 1.885 61 W HN 0.802 nan 8.180 nan 0.000 0.774 62 A N -0.627 122.362 122.820 0.282 0.000 2.067 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 62 A C 1.746 179.389 177.584 0.099 0.000 1.158 62 A CA 2.139 54.270 52.037 0.157 0.000 0.661 62 A CB -0.571 18.503 19.000 0.123 0.000 0.801 62 A HN 0.491 nan 8.150 nan 0.000 0.452 63 Q N -1.059 118.792 119.800 0.084 0.000 2.398 63 Q HA 0.298 4.638 4.340 -0.000 0.000 0.204 63 Q C 1.692 177.689 176.000 -0.006 0.000 0.932 63 Q CA 1.175 56.996 55.803 0.029 0.000 0.916 63 Q CB -0.212 28.539 28.738 0.020 0.000 1.024 63 Q HN 0.552 nan 8.270 nan 0.000 0.504 64 A N -1.179 121.655 122.820 0.022 0.000 1.973 64 A HA 0.281 4.601 4.320 -0.000 0.000 0.210 64 A C 2.094 179.723 177.584 0.075 0.000 1.200 64 A CA 0.693 52.738 52.037 0.014 0.000 0.707 64 A CB -0.762 18.256 19.000 0.030 0.000 0.862 64 A HN 0.437 nan 8.150 nan 0.000 0.461 65 G N 0.317 109.188 108.800 0.119 0.000 2.440 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 65 G C 1.776 176.721 174.900 0.075 0.000 1.154 65 G CA 2.280 47.455 45.100 0.125 0.000 0.767 65 G HN 0.651 nan 8.290 nan 0.000 0.552 66 T N -0.389 114.188 114.554 0.039 0.000 2.708 66 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 66 T C 2.605 177.285 174.700 -0.033 0.000 1.037 66 T CA 1.922 64.027 62.100 0.008 0.000 1.146 66 T CB -0.581 68.286 68.868 -0.002 0.000 0.865 66 T HN 0.384 nan 8.240 nan 0.000 0.435 67 A N 2.066 124.829 122.820 -0.094 0.000 1.940 67 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 67 A C 2.550 179.971 177.584 -0.273 0.000 1.176 67 A CA 1.681 53.576 52.037 -0.237 0.000 0.631 67 A CB -0.793 17.976 19.000 -0.385 0.000 0.814 67 A HN 0.424 nan 8.150 nan 0.000 0.446 68 R N -0.112 120.340 120.500 -0.080 0.000 2.062 68 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 68 R C 2.370 178.762 176.300 0.152 0.000 1.136 68 R CA 1.712 57.960 56.100 0.247 0.000 0.948 68 R CB -0.916 29.630 30.300 0.410 0.000 0.845 68 R HN 0.430 nan 8.270 nan 0.000 0.430 69 A N 1.447 124.322 122.820 0.092 0.000 1.908 69 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 69 A C 2.238 179.858 177.584 0.059 0.000 1.181 69 A CA 1.960 54.041 52.037 0.074 0.000 0.627 69 A CB -0.555 18.476 19.000 0.050 0.000 0.818 69 A HN 0.428 nan 8.150 nan 0.000 0.445 70 L N -2.666 118.570 121.223 0.023 0.000 2.162 70 L HA 0.153 4.493 4.340 -0.000 0.000 0.205 70 L C 2.060 178.951 176.870 0.034 0.000 1.086 70 L CA 1.165 56.011 54.840 0.011 0.000 0.778 70 L CB -0.818 41.227 42.059 -0.024 0.000 0.928 70 L HN 0.217 nan 8.230 nan 0.000 0.446 71 L N 1.477 122.709 121.223 0.016 0.000 2.109 71 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 71 L C 2.513 179.463 176.870 0.134 0.000 1.086 71 L CA 2.103 56.970 54.840 0.046 0.000 0.760 71 L CB -1.083 40.953 42.059 -0.039 0.000 0.910 71 L HN 0.780 nan 8.230 nan 0.000 0.437 72 N N -0.200 118.600 118.700 0.168 0.000 2.171 72 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 72 N C 1.678 177.279 175.510 0.152 0.000 1.021 72 N CA 1.872 55.022 53.050 0.166 0.000 0.854 72 N CB -0.514 38.071 38.487 0.163 0.000 0.994 72 N HN 0.422 nan 8.380 nan 0.000 0.426 73 S N 0.304 116.109 115.700 0.175 0.000 2.423 73 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 73 S C 2.154 176.964 174.600 0.350 0.000 1.014 73 S CA 0.593 58.966 58.200 0.288 0.000 0.965 73 S CB -0.498 62.862 63.200 0.266 0.000 0.785 73 S HN 0.327 nan 8.310 nan 0.000 0.495 74 M N 1.087 120.816 119.600 0.214 0.000 2.175 74 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 74 M C 1.901 178.286 176.300 0.141 0.000 1.063 74 M CA 1.348 56.758 55.300 0.184 0.000 1.119 74 M CB -0.229 32.436 32.600 0.109 0.000 1.377 74 M HN 0.282 nan 8.290 nan 0.000 0.415 75 V N 0.546 120.529 119.914 0.115 0.000 2.667 75 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 75 V C 2.076 178.185 176.094 0.025 0.000 1.065 75 V CA 0.921 63.266 62.300 0.074 0.000 1.083 75 V CB -0.519 31.357 31.823 0.088 0.000 0.692 75 V HN 0.440 nan 8.190 nan 0.000 0.468 76 I N 0.860 121.440 120.570 0.016 0.000 3.001 76 I HA -0.007 4.163 4.170 -0.000 0.000 0.268 76 I C 2.203 178.138 176.117 -0.303 0.000 1.267 76 I CA 1.502 62.738 61.300 -0.107 0.000 1.472 76 I CB -1.596 36.353 38.000 -0.085 0.000 1.089 76 I HN 0.368 nan 8.210 nan 0.000 0.468 77 G N 0.605 109.288 108.800 -0.194 0.000 2.762 77 G HA2 0.071 4.031 3.960 -0.000 0.000 0.209 77 G HA3 0.071 4.031 3.960 -0.000 0.000 0.209 77 G C 1.623 176.490 174.900 -0.055 0.000 1.134 77 G CA 0.679 45.640 45.100 -0.231 0.000 0.781 77 G HN 0.300 nan 8.290 nan 0.000 0.528 78 V N -0.316 119.595 119.914 -0.006 0.000 2.667 78 V HA 0.078 4.198 4.120 -0.000 0.000 0.252 78 V C 1.676 177.761 176.094 -0.015 0.000 1.065 78 V CA 1.975 64.280 62.300 0.008 0.000 1.083 78 V CB -0.806 31.031 31.823 0.024 0.000 0.692 78 V HN 0.324 nan 8.190 nan 0.000 0.468 79 T N -3.372 111.158 114.554 -0.039 0.000 3.448 79 T HA 0.522 4.872 4.350 -0.000 0.000 0.271 79 T C 0.439 175.099 174.700 -0.067 0.000 1.002 79 T CA 0.130 62.206 62.100 -0.039 0.000 0.995 79 T CB 0.691 69.545 68.868 -0.024 0.000 1.153 79 T HN 0.479 nan 8.240 nan 0.000 0.510 80 E N 0.373 120.514 120.200 -0.097 0.000 2.241 80 E HA 0.287 4.637 4.350 -0.000 0.000 0.264 80 E C 0.579 177.093 176.600 -0.142 0.000 1.091 80 E CA 0.988 57.313 56.400 -0.125 0.000 1.872 80 E CB 0.704 30.301 29.700 -0.172 0.000 3.264 80 E HN 0.827 nan 8.360 nan 0.000 1.030 81 G N 0.774 109.441 108.800 -0.223 0.000 2.541 81 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 81 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 81 G C -0.887 173.816 174.900 -0.329 0.000 1.286 81 G CA -0.235 44.765 45.100 -0.167 0.000 0.894 81 G HN 0.048 nan 8.290 nan 0.000 0.575 82 F N 0.192 120.153 119.950 0.017 0.000 2.639 82 F HA 0.766 5.293 4.527 -0.000 0.000 0.339 82 F C 1.579 177.392 175.800 0.021 0.000 1.071 82 F CA 0.239 58.250 58.000 0.019 0.000 0.994 82 F CB 1.631 40.643 39.000 0.021 0.000 1.341 82 F HN 0.908 nan 8.300 nan 0.000 0.498 83 T N -0.278 114.455 114.554 0.298 0.000 2.887 83 T HA 0.454 4.804 4.350 -0.000 0.000 0.371 83 T C -0.719 174.059 174.700 0.130 0.000 1.126 83 T CA -0.420 61.776 62.100 0.161 0.000 1.043 83 T CB 0.396 69.345 68.868 0.134 0.000 1.362 83 T HN 0.654 nan 8.240 nan 0.000 0.525 84 K N -0.565 119.897 120.400 0.103 0.000 2.870 84 K HA 0.413 4.733 4.320 -0.000 0.000 0.290 84 K C -1.995 174.667 176.600 0.103 0.000 1.070 84 K CA -1.064 55.284 56.287 0.101 0.000 0.843 84 K CB 1.097 33.647 32.500 0.083 0.000 1.475 84 K HN 1.230 nan 8.250 nan 0.000 0.359 85 K N -0.271 120.207 120.400 0.129 0.000 3.189 85 K HA 0.351 4.671 4.320 -0.000 0.000 0.368 85 K C -1.633 175.089 176.600 0.203 0.000 1.185 85 K CA -0.963 55.410 56.287 0.143 0.000 0.941 85 K CB 0.236 32.810 32.500 0.123 0.000 1.325 85 K HN 0.504 nan 8.250 nan 0.000 0.411 86 L N 1.822 123.148 121.223 0.171 0.000 2.332 86 L HA 0.016 4.356 4.340 -0.000 0.000 0.260 86 L C -0.710 176.229 176.870 0.116 0.000 1.344 86 L CA -0.418 54.511 54.840 0.148 0.000 0.741 86 L CB 1.217 43.307 42.059 0.051 0.000 0.930 86 L HN 0.779 nan 8.230 nan 0.000 0.556 87 Q N 1.477 121.355 119.800 0.131 0.000 2.394 87 Q HA 0.619 4.959 4.340 -0.000 0.000 0.248 87 Q C -0.907 175.160 176.000 0.111 0.000 0.992 87 Q CA -0.428 55.436 55.803 0.103 0.000 0.888 87 Q CB 1.655 30.443 28.738 0.084 0.000 1.257 87 Q HN 0.348 nan 8.270 nan 0.000 0.462 88 L N -0.720 120.568 121.223 0.108 0.000 2.424 88 L HA 0.808 5.148 4.340 -0.000 0.000 0.258 88 L C -1.229 175.688 176.870 0.078 0.000 0.995 88 L CA -1.095 53.829 54.840 0.140 0.000 0.821 88 L CB 1.801 43.998 42.059 0.230 0.000 1.383 88 L HN 0.461 nan 8.230 nan 0.000 0.410 89 V N 0.360 120.292 119.914 0.030 0.000 2.656 89 V HA 1.041 5.161 4.120 -0.000 0.000 0.307 89 V C 0.442 176.225 176.094 -0.518 0.000 1.051 89 V CA 0.501 62.710 62.300 -0.151 0.000 0.893 89 V CB 0.658 32.437 31.823 -0.074 0.000 0.999 89 V HN 1.366 nan 8.190 nan 0.000 0.426 90 G N 2.722 111.045 108.800 -0.794 0.000 2.530 90 G HA2 0.353 4.313 3.960 -0.000 0.000 0.081 90 G HA3 0.353 4.313 3.960 -0.000 0.000 0.081 90 G C -0.255 174.164 174.900 -0.802 0.000 1.062 90 G CA 0.669 45.029 45.100 -1.233 0.000 1.108 90 G HN 1.256 nan 8.290 nan 0.000 0.466 91 V N -1.927 117.566 119.914 -0.702 0.000 7.024 91 V HA 0.786 4.906 4.120 -0.000 0.000 0.231 91 V C 2.479 178.729 176.094 0.260 0.000 1.639 91 V CA 1.316 63.591 62.300 -0.042 0.000 0.732 91 V CB -0.169 31.705 31.823 0.086 0.000 1.808 91 V HN 1.924 nan 8.190 nan 0.000 0.333 92 G N -0.947 108.039 108.800 0.311 0.000 2.626 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 92 G C 0.621 175.688 174.900 0.278 0.000 1.095 92 G CA 1.203 46.441 45.100 0.229 0.000 0.738 92 G HN 0.741 nan 8.290 nan 0.000 0.600 93 Y N 1.782 122.104 120.300 0.037 0.000 2.340 93 Y HA -0.199 4.351 4.550 -0.000 0.000 0.431 93 Y C 1.639 177.566 175.900 0.045 0.000 1.181 93 Y CA 0.337 58.468 58.100 0.050 0.000 1.667 93 Y CB -0.438 38.050 38.460 0.047 0.000 1.163 93 Y HN 0.434 nan 8.280 nan 0.000 0.423 94 R N 2.323 122.902 120.500 0.132 0.000 2.917 94 R HA 0.965 5.305 4.340 -0.000 0.000 0.220 94 R C -0.823 175.523 176.300 0.076 0.000 1.485 94 R CA -0.708 55.447 56.100 0.092 0.000 1.037 94 R CB 1.500 31.838 30.300 0.062 0.000 1.929 94 R HN 0.446 nan 8.270 nan 0.000 0.526 95 A N -0.904 121.950 122.820 0.056 0.000 1.677 95 A HA 0.452 4.772 4.320 -0.000 0.000 0.266 95 A C -0.147 177.458 177.584 0.034 0.000 1.270 95 A CA -0.067 51.998 52.037 0.046 0.000 0.989 95 A CB 0.308 19.339 19.000 0.052 0.000 1.101 95 A HN 0.860 nan 8.150 nan 0.000 0.456 96 A N 1.367 124.203 122.820 0.027 0.000 1.970 96 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 96 A C 1.517 179.109 177.584 0.014 0.000 1.170 96 A CA 1.402 53.450 52.037 0.020 0.000 0.645 96 A CB -0.981 18.029 19.000 0.016 0.000 0.816 96 A HN 2.316 nan 8.150 nan 0.000 0.447 97 V N -1.871 118.050 119.914 0.011 0.000 5.746 97 V HA -0.267 3.853 4.120 -0.000 0.000 0.220 97 V C -0.125 175.970 176.094 0.001 0.000 0.688 97 V CA 1.489 63.791 62.300 0.004 0.000 0.550 97 V CB -2.620 29.208 31.823 0.008 0.000 0.219 97 V HN 0.526 nan 8.190 nan 0.000 0.512 98 K N 2.702 123.101 120.400 -0.002 0.000 2.480 98 K HA 0.479 4.799 4.320 -0.000 0.000 0.241 98 K C 1.546 178.142 176.600 -0.007 0.000 1.261 98 K CA 0.356 56.642 56.287 -0.002 0.000 1.193 98 K CB 0.227 32.726 32.500 -0.001 0.000 1.598 98 K HN 1.274 nan 8.250 nan 0.000 0.278 99 G N 2.525 111.321 108.800 -0.007 0.000 5.426 99 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.297 99 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.297 99 G C 0.755 175.644 174.900 -0.018 0.000 1.422 99 G CA 0.473 45.568 45.100 -0.009 0.000 0.938 99 G HN 0.600 nan 8.290 nan 0.000 0.754 100 N N 0.606 119.292 118.700 -0.025 0.000 2.257 100 N HA 0.184 4.924 4.740 -0.000 0.000 0.200 100 N C 0.750 176.226 175.510 -0.057 0.000 1.163 100 N CA 1.069 54.094 53.050 -0.042 0.000 0.891 100 N CB 0.210 38.674 38.487 -0.038 0.000 1.067 100 N HN 0.789 nan 8.380 nan 0.000 0.497 101 V N 2.661 122.553 119.914 -0.038 0.000 2.446 101 V HA 0.215 4.335 4.120 -0.000 0.000 0.276 101 V C 0.413 176.487 176.094 -0.033 0.000 1.030 101 V CA -0.004 62.275 62.300 -0.035 0.000 1.033 101 V CB 0.156 31.969 31.823 -0.016 0.000 0.993 101 V HN 0.131 nan 8.190 nan 0.000 0.477 102 I N 5.304 125.848 120.570 -0.045 0.000 2.382 102 I HA 0.458 4.628 4.170 -0.000 0.000 0.285 102 I C -0.459 175.670 176.117 0.020 0.000 1.007 102 I CA -0.264 61.023 61.300 -0.021 0.000 1.142 102 I CB 1.508 39.475 38.000 -0.055 0.000 1.289 102 I HN 0.629 nan 8.210 nan 0.000 0.453 103 N N 6.846 125.561 118.700 0.025 0.000 2.240 103 N HA 0.795 5.535 4.740 -0.000 0.000 0.302 103 N C -1.395 174.133 175.510 0.031 0.000 1.106 103 N CA -0.571 52.496 53.050 0.028 0.000 0.778 103 N CB 2.505 41.001 38.487 0.013 0.000 1.431 103 N HN 0.367 nan 8.380 nan 0.000 0.479 104 L N -0.081 121.153 121.223 0.019 0.000 2.409 104 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 104 L C -0.504 176.350 176.870 -0.026 0.000 0.992 104 L CA -0.914 53.932 54.840 0.009 0.000 0.817 104 L CB 2.199 44.276 42.059 0.030 0.000 1.350 104 L HN 0.472 nan 8.230 nan 0.000 0.411 105 S N 2.966 118.641 115.700 -0.042 0.000 2.475 105 S HA 0.536 5.006 4.470 -0.000 0.000 0.249 105 S C -0.287 174.162 174.600 -0.251 0.000 1.298 105 S CA -0.552 57.617 58.200 -0.053 0.000 1.125 105 S CB -0.183 63.020 63.200 0.006 0.000 1.054 105 S HN 0.560 nan 8.310 nan 0.000 0.484 106 L N 3.704 124.803 121.223 -0.207 0.000 3.100 106 L HA 0.482 4.822 4.340 -0.000 0.000 0.259 106 L C 1.247 177.762 176.870 -0.591 0.000 1.316 106 L CA -0.447 53.980 54.840 -0.687 0.000 0.992 106 L CB -0.039 41.864 42.059 -0.261 0.000 1.390 106 L HN 0.820 nan 8.230 nan 0.000 0.550 107 G N -0.315 108.243 108.800 -0.404 0.000 2.149 107 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 107 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 107 G C -0.231 174.248 174.900 -0.701 0.000 1.018 107 G CA -0.135 44.699 45.100 -0.445 0.000 0.728 107 G HN 0.301 nan 8.290 nan 0.000 0.508 108 F N -0.581 119.250 119.950 -0.198 0.000 2.712 108 F HA 0.690 5.217 4.527 0.000 0.000 0.367 108 F C 1.591 177.253 175.800 -0.231 0.000 1.132 108 F CA -0.234 57.598 58.000 -0.280 0.000 1.066 108 F CB 1.009 39.705 39.000 -0.506 0.000 1.416 108 F HN 0.066 nan 8.300 nan 0.000 0.515 109 S N -1.474 114.199 115.700 -0.046 0.000 2.444 109 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 109 S C 0.453 175.057 174.600 0.007 0.000 1.054 109 S CA 0.077 58.284 58.200 0.013 0.000 0.947 109 S CB -0.747 62.512 63.200 0.099 0.000 0.850 109 S HN 0.630 nan 8.310 nan 0.000 0.527 110 H N 3.198 122.283 119.070 0.024 0.000 2.547 110 H HA 0.642 5.198 4.556 -0.000 0.000 0.362 110 H C -2.823 172.453 175.328 -0.086 0.000 1.181 110 H CA -1.916 54.107 56.048 -0.042 0.000 1.376 110 H CB -0.379 29.333 29.762 -0.082 0.000 1.488 110 H HN 0.217 nan 8.280 nan 0.000 0.583 111 P HA 0.124 nan 4.420 nan 0.000 0.304 111 P C 1.041 178.258 177.300 -0.138 0.000 1.310 111 P CA -0.797 62.249 63.100 -0.090 0.000 0.796 111 P CB 1.697 33.383 31.700 -0.025 0.000 1.297 112 V N -0.106 119.740 119.914 -0.114 0.000 2.231 112 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 112 V C 0.757 176.847 176.094 -0.007 0.000 1.054 112 V CA 2.691 64.946 62.300 -0.075 0.000 1.015 112 V CB -1.398 30.512 31.823 0.144 0.000 0.638 112 V HN 0.706 nan 8.190 nan 0.000 0.444 113 D N -1.823 118.598 120.400 0.035 0.000 3.077 113 D HA -0.189 4.451 4.640 -0.000 0.000 0.212 113 D C 0.381 176.747 176.300 0.109 0.000 1.125 113 D CA 1.293 55.318 54.000 0.042 0.000 0.970 113 D CB -1.516 39.288 40.800 0.007 0.000 1.110 113 D HN 0.812 nan 8.370 nan 0.000 0.419 114 H N 1.089 120.193 119.070 0.056 0.000 2.595 114 H HA 0.250 4.806 4.556 -0.000 0.000 0.313 114 H C 0.938 176.290 175.328 0.040 0.000 1.023 114 H CA -0.512 55.578 56.048 0.070 0.000 1.218 114 H CB 1.222 31.075 29.762 0.151 0.000 1.403 114 H HN 0.011 nan 8.280 nan 0.000 0.477 115 Q N 5.568 125.188 119.800 -0.301 0.000 2.897 115 Q HA 0.267 4.607 4.340 -0.000 0.000 0.201 115 Q C -0.772 174.951 176.000 -0.461 0.000 1.137 115 Q CA -0.476 55.145 55.803 -0.303 0.000 0.620 115 Q CB 0.521 29.184 28.738 -0.124 0.000 4.785 115 Q HN 0.630 nan 8.270 nan 0.000 0.362 116 L N 0.877 121.969 121.223 -0.219 0.000 2.362 116 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 116 L C -2.032 174.802 176.870 -0.059 0.000 1.002 116 L CA -2.126 52.626 54.840 -0.146 0.000 0.818 116 L CB 2.023 44.025 42.059 -0.095 0.000 1.298 116 L HN 0.530 nan 8.230 nan 0.000 0.420 117 P HA 0.145 nan 4.420 nan 0.000 0.341 117 P C 0.824 178.126 177.300 0.004 0.000 1.407 117 P CA -0.197 62.908 63.100 0.009 0.000 0.837 117 P CB 0.260 31.977 31.700 0.028 0.000 2.024 118 A N -0.816 122.011 122.820 0.011 0.000 1.985 118 A HA -0.007 4.313 4.320 -0.000 0.000 0.223 118 A C 1.408 178.997 177.584 0.009 0.000 1.189 118 A CA 2.268 54.311 52.037 0.010 0.000 0.658 118 A CB -1.657 17.351 19.000 0.012 0.000 0.820 118 A HN 0.688 nan 8.150 nan 0.000 0.464 119 G N -2.079 106.727 108.800 0.011 0.000 4.152 119 G HA2 0.343 4.303 3.960 -0.000 0.000 0.232 119 G HA3 0.343 4.303 3.960 -0.000 0.000 0.232 119 G C -0.522 174.388 174.900 0.018 0.000 3.663 119 G CA 0.082 45.189 45.100 0.012 0.000 0.661 119 G HN 0.518 nan 8.290 nan 0.000 0.251 120 I N 3.371 123.949 120.570 0.014 0.000 2.621 120 I HA 0.371 4.541 4.170 -0.000 0.000 0.276 120 I C 0.682 176.804 176.117 0.009 0.000 1.118 120 I CA -0.050 61.262 61.300 0.021 0.000 1.159 120 I CB 0.516 38.533 38.000 0.028 0.000 1.357 120 I HN 0.298 nan 8.210 nan 0.000 0.513 121 T N 3.436 117.996 114.554 0.009 0.000 2.788 121 T HA 0.829 5.179 4.350 -0.000 0.000 0.287 121 T C 0.031 174.735 174.700 0.006 0.000 1.007 121 T CA -0.296 61.804 62.100 0.000 0.000 1.005 121 T CB 2.035 70.904 68.868 0.002 0.000 1.012 121 T HN 0.772 nan 8.240 nan 0.000 0.530 122 A N 0.240 123.059 122.820 -0.000 0.000 2.601 122 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 122 A C -0.990 176.597 177.584 0.005 0.000 1.075 122 A CA -0.736 51.306 52.037 0.007 0.000 0.671 122 A CB 1.518 20.521 19.000 0.006 0.000 1.277 122 A HN 1.010 nan 8.150 nan 0.000 0.417 123 E N 0.350 120.558 120.200 0.013 0.000 3.311 123 E HA 0.283 4.633 4.350 -0.000 0.000 0.384 123 E C -1.199 175.413 176.600 0.020 0.000 0.981 123 E CA -0.279 56.129 56.400 0.013 0.000 0.754 123 E CB 0.306 30.012 29.700 0.010 0.000 1.369 123 E HN 1.329 nan 8.360 nan 0.000 0.448 124 C N 3.085 122.399 119.300 0.024 0.000 2.405 124 C HA 0.654 5.114 4.460 -0.000 0.000 0.365 124 C C -0.923 174.084 174.990 0.027 0.000 1.233 124 C CA -1.497 57.539 59.018 0.029 0.000 2.230 124 C CB 0.476 28.238 27.740 0.036 0.000 2.443 124 C HN 0.551 nan 8.230 nan 0.000 0.556 125 P HA -0.067 nan 4.420 nan 0.000 0.205 125 P C 1.118 178.434 177.300 0.027 0.000 1.181 125 P CA 1.782 64.897 63.100 0.025 0.000 0.933 125 P CB -0.153 31.562 31.700 0.025 0.000 0.775 126 T N -0.983 113.590 114.554 0.030 0.000 3.768 126 T HA 0.088 4.438 4.350 -0.000 0.000 0.372 126 T C 0.855 175.579 174.700 0.039 0.000 1.243 126 T CA 0.146 62.266 62.100 0.033 0.000 0.944 126 T CB -0.318 68.570 68.868 0.034 0.000 1.883 126 T HN 0.036 nan 8.240 nan 0.000 0.541 127 Q N -0.426 119.402 119.800 0.048 0.000 2.103 127 Q HA 0.216 4.556 4.340 -0.000 0.000 0.219 127 Q C 1.640 177.687 176.000 0.079 0.000 0.784 127 Q CA 0.001 55.840 55.803 0.059 0.000 1.014 127 Q CB 0.352 29.126 28.738 0.059 0.000 1.183 127 Q HN 0.784 nan 8.270 nan 0.000 0.469 128 T N -2.534 112.062 114.554 0.070 0.000 3.057 128 T HA 0.104 4.454 4.350 -0.000 0.000 0.254 128 T C 0.638 175.386 174.700 0.080 0.000 1.094 128 T CA 0.352 62.500 62.100 0.080 0.000 1.088 128 T CB 0.099 68.999 68.868 0.054 0.000 0.934 128 T HN 0.366 nan 8.240 nan 0.000 0.497 129 E N 0.331 120.572 120.200 0.068 0.000 2.393 129 E HA 0.732 5.082 4.350 -0.000 0.000 0.265 129 E C -1.387 175.250 176.600 0.062 0.000 0.941 129 E CA -1.357 55.084 56.400 0.069 0.000 0.801 129 E CB 1.807 31.544 29.700 0.061 0.000 1.313 129 E HN 0.231 nan 8.360 nan 0.000 0.435 130 I N 1.066 121.674 120.570 0.063 0.000 2.644 130 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 130 I C -1.089 175.061 176.117 0.056 0.000 1.180 130 I CA -1.304 60.028 61.300 0.052 0.000 1.040 130 I CB 2.384 40.411 38.000 0.044 0.000 1.255 130 I HN 0.529 nan 8.210 nan 0.000 0.422 131 V N 4.379 124.321 119.914 0.046 0.000 2.378 131 V HA 0.645 4.765 4.120 -0.000 0.000 0.288 131 V C -0.916 175.204 176.094 0.043 0.000 1.016 131 V CA -0.630 61.699 62.300 0.049 0.000 0.840 131 V CB 1.280 33.129 31.823 0.044 0.000 0.994 131 V HN 0.466 nan 8.190 nan 0.000 0.431 132 L N 5.192 126.446 121.223 0.051 0.000 2.305 132 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 132 L C 0.106 177.011 176.870 0.059 0.000 1.013 132 L CA -0.272 54.596 54.840 0.045 0.000 0.819 132 L CB 1.557 43.641 42.059 0.041 0.000 1.227 132 L HN 0.651 nan 8.230 nan 0.000 0.417 133 K N 1.923 122.353 120.400 0.051 0.000 2.292 133 K HA 0.877 5.197 4.320 -0.000 0.000 0.257 133 K C -0.043 176.594 176.600 0.062 0.000 0.940 133 K CA -0.584 55.739 56.287 0.061 0.000 0.811 133 K CB 2.272 34.798 32.500 0.043 0.000 1.120 133 K HN 0.746 nan 8.250 nan 0.000 0.428 134 G N 0.064 108.919 108.800 0.091 0.000 2.687 134 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 134 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 134 G C -1.215 173.759 174.900 0.123 0.000 1.420 134 G CA -0.830 44.324 45.100 0.089 0.000 0.796 134 G HN 0.491 nan 8.290 nan 0.000 0.485 135 A N -0.066 122.818 122.820 0.106 0.000 2.842 135 A HA 0.622 4.942 4.320 -0.000 0.000 0.298 135 A C -0.134 177.543 177.584 0.155 0.000 1.293 135 A CA 0.126 52.234 52.037 0.118 0.000 0.959 135 A CB -0.160 18.880 19.000 0.066 0.000 1.119 135 A HN 0.485 nan 8.150 nan 0.000 0.564 136 D N -0.577 119.941 120.400 0.196 0.000 2.219 136 D HA 0.036 4.676 4.640 -0.000 0.000 0.191 136 D C 0.455 176.762 176.300 0.013 0.000 1.272 136 D CA -0.328 53.751 54.000 0.131 0.000 0.873 136 D CB 0.649 41.485 40.800 0.061 0.000 1.730 136 D HN 0.091 nan 8.370 nan 0.000 0.519 137 K N 2.089 122.350 120.400 -0.232 0.000 2.211 137 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 137 K C 1.345 177.788 176.600 -0.262 0.000 1.047 137 K CA 1.136 57.095 56.287 -0.547 0.000 0.935 137 K CB 0.209 31.883 32.500 -1.377 0.000 0.728 137 K HN 0.395 nan 8.250 nan 0.000 0.452 138 Q N 0.144 119.842 119.800 -0.171 0.000 2.491 138 Q HA -0.035 4.305 4.340 -0.000 0.000 0.214 138 Q C 0.478 176.443 176.000 -0.059 0.000 0.970 138 Q CA 0.350 56.092 55.803 -0.101 0.000 0.960 138 Q CB 0.411 29.107 28.738 -0.071 0.000 0.996 138 Q HN 0.222 nan 8.270 nan 0.000 0.524 139 V N -0.701 119.184 119.914 -0.049 0.000 3.350 139 V HA -0.048 4.072 4.120 -0.000 0.000 0.246 139 V C 1.571 177.661 176.094 -0.007 0.000 1.363 139 V CA 0.433 62.723 62.300 -0.017 0.000 1.162 139 V CB 0.131 31.956 31.823 0.002 0.000 0.947 139 V HN 0.467 nan 8.190 nan 0.000 0.454 140 I N -0.119 120.445 120.570 -0.009 0.000 3.334 140 I HA 0.207 4.377 4.170 -0.000 0.000 0.282 140 I C 1.601 177.726 176.117 0.013 0.000 1.313 140 I CA 1.562 62.871 61.300 0.015 0.000 1.396 140 I CB -0.330 37.696 38.000 0.044 0.000 1.054 140 I HN 0.191 nan 8.210 nan 0.000 0.495 141 G N 0.426 109.220 108.800 -0.011 0.000 2.784 141 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.208 141 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.208 141 G C 1.420 176.311 174.900 -0.015 0.000 1.120 141 G CA 0.265 45.369 45.100 0.006 0.000 0.774 141 G HN 0.363 nan 8.290 nan 0.000 0.528 142 Q N 1.174 120.959 119.800 -0.025 0.000 2.033 142 Q HA -0.052 4.288 4.340 -0.000 0.000 0.196 142 Q C 2.594 178.568 176.000 -0.043 0.000 0.970 142 Q CA 2.170 57.952 55.803 -0.034 0.000 0.828 142 Q CB -0.551 28.172 28.738 -0.025 0.000 0.895 142 Q HN 0.415 nan 8.270 nan 0.000 0.440 143 V N -1.225 118.685 119.914 -0.007 0.000 2.970 143 V HA 0.153 4.273 4.120 -0.000 0.000 0.260 143 V C 1.912 177.998 176.094 -0.014 0.000 1.100 143 V CA 1.484 63.804 62.300 0.033 0.000 1.122 143 V CB -0.966 30.923 31.823 0.110 0.000 0.721 143 V HN 0.332 nan 8.190 nan 0.000 0.483 144 A N 0.836 123.627 122.820 -0.047 0.000 1.929 144 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 144 A C 2.394 179.854 177.584 -0.207 0.000 1.176 144 A CA 1.586 53.556 52.037 -0.111 0.000 0.628 144 A CB -0.882 18.083 19.000 -0.058 0.000 0.816 144 A HN 1.034 nan 8.150 nan 0.000 0.444 145 A N -0.184 122.540 122.820 -0.160 0.000 2.216 145 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 145 A C 1.308 178.740 177.584 -0.254 0.000 1.160 145 A CA 1.526 53.457 52.037 -0.177 0.000 0.725 145 A CB -0.306 18.630 19.000 -0.108 0.000 0.784 145 A HN 0.488 nan 8.150 nan 0.000 0.472 146 D N -0.339 119.864 120.400 -0.329 0.000 2.323 146 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 146 D C 1.859 177.673 176.300 -0.810 0.000 0.973 146 D CA 0.519 54.177 54.000 -0.569 0.000 0.890 146 D CB -0.233 40.156 40.800 -0.685 0.000 1.011 146 D HN 0.455 nan 8.370 nan 0.000 0.499 147 L N 1.031 121.964 121.223 -0.483 0.000 2.102 147 L HA 0.059 4.399 4.340 -0.000 0.000 0.202 147 L C 2.629 179.316 176.870 -0.305 0.000 1.076 147 L CA 0.671 55.291 54.840 -0.367 0.000 0.761 147 L CB -0.465 41.509 42.059 -0.142 0.000 0.921 147 L HN -0.023 nan 8.230 nan 0.000 0.444 148 R N 1.535 121.839 120.500 -0.327 0.000 2.105 148 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 148 R C 1.738 177.921 176.300 -0.196 0.000 1.135 148 R CA 1.076 56.990 56.100 -0.310 0.000 0.967 148 R CB -0.700 29.302 30.300 -0.495 0.000 0.861 148 R HN 0.243 nan 8.270 nan 0.000 0.442 149 A N 0.611 123.279 122.820 -0.253 0.000 2.802 149 A HA 0.047 4.367 4.320 -0.000 0.000 0.204 149 A C 0.703 178.260 177.584 -0.046 0.000 1.677 149 A CA 0.912 52.847 52.037 -0.170 0.000 1.023 149 A CB -0.909 17.948 19.000 -0.240 0.000 1.619 149 A HN 0.575 nan 8.150 nan 0.000 0.751 150 Y N -2.354 117.914 120.300 -0.053 0.000 2.671 150 Y HA -0.437 4.113 4.550 -0.000 0.000 0.483 150 Y C 2.425 178.384 175.900 0.099 0.000 1.012 150 Y CA 1.808 59.881 58.100 -0.044 0.000 3.125 150 Y CB -1.129 37.252 38.460 -0.131 0.000 0.996 150 Y HN 0.615 nan 8.280 nan 0.000 0.588 151 R N 1.161 121.865 120.500 0.340 0.000 2.056 151 R HA 0.127 4.467 4.340 -0.000 0.000 0.220 151 R C 0.062 176.459 176.300 0.162 0.000 1.187 151 R CA 1.324 57.596 56.100 0.286 0.000 0.932 151 R CB -0.200 30.252 30.300 0.253 0.000 0.821 151 R HN 0.350 nan 8.270 nan 0.000 0.449 152 R N -0.925 119.643 120.500 0.113 0.000 1.134 152 R HA -0.089 4.251 4.340 -0.000 0.000 0.422 152 R C -2.764 173.586 176.300 0.083 0.000 1.353 152 R CA 0.468 56.611 56.100 0.072 0.000 1.224 152 R CB -1.137 29.193 30.300 0.049 0.000 3.509 152 R HN 0.302 nan 8.270 nan 0.000 0.499 153 P HA -0.039 nan 4.420 nan 0.000 0.253 153 P C -0.520 176.810 177.300 0.050 0.000 1.170 153 P CA 0.487 63.630 63.100 0.071 0.000 0.806 153 P CB 0.351 32.089 31.700 0.064 0.000 0.775 154 E N 6.776 127.013 120.200 0.062 0.000 2.406 154 E HA -0.029 4.321 4.350 -0.000 0.000 0.258 154 E C -1.146 175.456 176.600 0.004 0.000 1.043 154 E CA -1.464 54.966 56.400 0.051 0.000 0.929 154 E CB 0.062 29.826 29.700 0.107 0.000 0.969 154 E HN 0.403 nan 8.360 nan 0.000 0.462 155 P HA -0.191 nan 4.420 nan 0.000 0.225 155 P C 0.624 177.775 177.300 -0.247 0.000 1.141 155 P CA 1.417 64.393 63.100 -0.206 0.000 0.774 155 P CB 0.058 31.555 31.700 -0.339 0.000 0.760 156 Y N 0.285 120.594 120.300 0.015 0.000 2.314 156 Y HA 0.111 4.661 4.550 0.000 0.000 0.294 156 Y C 2.372 178.276 175.900 0.006 0.000 1.139 156 Y CA 0.671 58.777 58.100 0.009 0.000 1.162 156 Y CB 0.027 38.491 38.460 0.006 0.000 1.121 156 Y HN -0.151 nan 8.280 nan 0.000 0.529 157 K N -0.919 119.583 120.400 0.170 0.000 2.373 157 K HA 0.272 4.592 4.320 -0.000 0.000 0.200 157 K C 1.151 177.786 176.600 0.057 0.000 1.054 157 K CA 0.566 56.907 56.287 0.091 0.000 1.065 157 K CB 1.035 33.574 32.500 0.065 0.000 0.886 157 K HN 0.317 nan 8.250 nan 0.000 0.546 158 G N 2.742 111.577 108.800 0.058 0.000 2.175 158 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.265 158 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.265 158 G C 0.140 175.072 174.900 0.055 0.000 0.979 158 G CA 0.497 45.625 45.100 0.047 0.000 0.663 158 G HN 0.310 nan 8.290 nan 0.000 0.533 159 K N 0.851 121.285 120.400 0.057 0.000 2.034 159 K HA 0.432 4.752 4.320 -0.000 0.000 0.225 159 K C 1.083 177.762 176.600 0.131 0.000 1.190 159 K CA 0.621 56.939 56.287 0.051 0.000 1.152 159 K CB -0.890 31.627 32.500 0.029 0.000 1.300 159 K HN 0.548 nan 8.250 nan 0.000 0.268 160 G N 0.194 109.083 108.800 0.149 0.000 2.871 160 G HA2 0.286 4.246 3.960 -0.000 0.000 0.282 160 G HA3 0.286 4.246 3.960 -0.000 0.000 0.282 160 G C -1.285 173.734 174.900 0.198 0.000 1.212 160 G CA -0.569 44.651 45.100 0.200 0.000 0.812 160 G HN 0.087 nan 8.290 nan 0.000 0.547 161 V N 2.898 122.896 119.914 0.140 0.000 2.220 161 V HA 0.346 4.466 4.120 -0.000 0.000 0.265 161 V C 0.635 176.758 176.094 0.048 0.000 1.078 161 V CA -0.766 61.591 62.300 0.096 0.000 0.872 161 V CB -0.095 31.757 31.823 0.048 0.000 1.121 161 V HN 0.763 nan 8.190 nan 0.000 0.460 162 R N 3.532 124.104 120.500 0.121 0.000 2.542 162 R HA 0.505 4.845 4.340 -0.000 0.000 0.227 162 R C -0.670 175.857 176.300 0.378 0.000 1.257 162 R CA -0.441 55.806 56.100 0.244 0.000 1.053 162 R CB 0.503 30.925 30.300 0.203 0.000 1.463 162 R HN 0.581 nan 8.270 nan 0.000 0.550 163 Y N -4.692 115.623 120.300 0.025 0.000 2.264 163 Y HA 0.511 5.061 4.550 -0.000 0.000 0.321 163 Y C -0.364 175.548 175.900 0.020 0.000 1.199 163 Y CA -0.936 57.178 58.100 0.023 0.000 1.175 163 Y CB 0.623 39.094 38.460 0.019 0.000 1.213 163 Y HN 0.869 nan 8.280 nan 0.000 0.414 164 A N 2.935 125.804 122.820 0.082 0.000 1.789 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.241 164 A C 0.759 178.300 177.584 -0.073 0.000 1.185 164 A CA 2.364 54.406 52.037 0.008 0.000 0.769 164 A CB -1.287 17.728 19.000 0.026 0.000 1.115 164 A HN 0.977 nan 8.150 nan 0.000 0.315 165 D N -1.808 118.532 120.400 -0.100 0.000 4.120 165 D HA -0.087 4.553 4.640 -0.000 0.000 0.323 165 D C 0.319 176.543 176.300 -0.128 0.000 0.450 165 D CA 0.613 54.532 54.000 -0.135 0.000 0.745 165 D CB -0.778 39.892 40.800 -0.217 0.000 1.601 165 D HN 0.757 nan 8.370 nan 0.000 0.146 166 E N 1.120 121.259 120.200 -0.101 0.000 2.492 166 E HA 0.015 4.365 4.350 -0.000 0.000 0.266 166 E C 1.418 178.009 176.600 -0.016 0.000 1.187 166 E CA 0.739 57.120 56.400 -0.032 0.000 1.036 166 E CB 0.557 30.294 29.700 0.062 0.000 0.994 166 E HN 0.201 nan 8.360 nan 0.000 0.468 167 V N -1.386 118.530 119.914 0.002 0.000 2.602 167 V HA 0.058 4.178 4.120 -0.000 0.000 0.235 167 V C 1.348 177.448 176.094 0.010 0.000 1.087 167 V CA 0.491 62.791 62.300 0.001 0.000 1.117 167 V CB -0.812 31.009 31.823 -0.003 0.000 0.820 167 V HN 0.572 nan 8.190 nan 0.000 0.490 168 V N 1.839 121.763 119.914 0.017 0.000 5.820 168 V HA -0.314 3.806 4.120 -0.000 0.000 0.300 168 V C 1.857 177.956 176.094 0.007 0.000 0.585 168 V CA 1.343 63.653 62.300 0.017 0.000 0.629 168 V CB -2.581 29.257 31.823 0.026 0.000 0.291 168 V HN 0.769 nan 8.190 nan 0.000 0.887 169 R N 0.603 121.103 120.500 -0.000 0.000 2.171 169 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 169 R C 0.873 177.172 176.300 -0.001 0.000 1.113 169 R CA 1.390 57.488 56.100 -0.003 0.000 0.887 169 R CB -0.338 29.956 30.300 -0.009 0.000 0.830 169 R HN 0.704 nan 8.270 nan 0.000 0.432 170 T N 0.192 114.739 114.554 -0.012 0.000 0.544 170 T HA -0.065 4.285 4.350 -0.000 0.000 0.774 170 T C -0.730 173.976 174.700 0.009 0.000 0.992 170 T CA 0.296 62.392 62.100 -0.007 0.000 4.075 170 T CB -0.017 68.860 68.868 0.015 0.000 2.302 170 T HN 0.186 nan 8.240 nan 0.000 0.398 171 K N 1.718 122.130 120.400 0.019 0.000 2.312 171 K HA 0.595 4.915 4.320 -0.000 0.000 0.236 171 K C 0.545 177.196 176.600 0.084 0.000 1.079 171 K CA -0.828 55.483 56.287 0.041 0.000 0.900 171 K CB 1.089 33.608 32.500 0.032 0.000 1.297 171 K HN 0.695 nan 8.250 nan 0.000 0.498 172 E N 0.228 120.474 120.200 0.076 0.000 2.312 172 E HA 0.350 4.700 4.350 -0.000 0.000 0.259 172 E C -0.619 176.041 176.600 0.100 0.000 1.122 172 E CA -0.673 55.774 56.400 0.078 0.000 0.922 172 E CB 1.045 30.771 29.700 0.044 0.000 1.109 172 E HN 0.554 nan 8.360 nan 0.000 0.442 173 A N 2.304 125.158 122.820 0.057 0.000 2.438 173 A HA 0.008 4.328 4.320 -0.000 0.000 0.280 173 A C 0.339 177.929 177.584 0.010 0.000 1.160 173 A CA 0.045 52.086 52.037 0.007 0.000 0.821 173 A CB -0.204 18.762 19.000 -0.057 0.000 1.101 173 A HN 0.536 nan 8.150 nan 0.000 0.515 174 K N 3.291 123.708 120.400 0.028 0.000 2.401 174 K HA -0.106 4.214 4.320 -0.000 0.000 0.267 174 K C 0.258 176.861 176.600 0.005 0.000 1.140 174 K CA 0.248 56.550 56.287 0.026 0.000 1.199 174 K CB 0.352 32.872 32.500 0.034 0.000 0.822 174 K HN 0.611 nan 8.250 nan 0.000 0.488 175 K N 5.002 125.407 120.400 0.008 0.000 2.419 175 K HA -0.052 4.268 4.320 -0.000 0.000 0.282 175 K C -0.416 176.185 176.600 0.001 0.000 1.056 175 K CA 0.254 56.542 56.287 0.002 0.000 1.035 175 K CB 0.339 32.842 32.500 0.004 0.000 0.921 175 K HN 0.487 nan 8.250 nan 0.000 0.472 176 K N 0.000 120.398 120.400 -0.004 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 176 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543