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 3d63_1_C DATA FIRST_RESID -19 DATA SEQUENCE AHHHHHXXXX XXXXXXXXXX XXXSNVPAGK DLPQDFNVII EIPAQSEPVK DATA SEQUENCE YEADKALGLL VVDRFIGTGM RYPVNYGFIP QTLSGDGDPV DVLVITPFPL DATA SEQUENCE LAGSVVRARA LGMLKMTDES GVDAKLVAVP HDKVCPMTAN LKSIDDVPAY DATA SEQUENCE LKDQIKHFFE QYKALEKGKW VKVEGWDGID AAHKEITDGV ANFKK 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 -19 A HA 0.000 nan 4.320 nan 0.000 0.244 -19 A C 0.000 177.492 177.584 -0.153 0.000 1.274 -19 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 -19 A CB 0.000 19.007 19.000 0.012 0.000 0.831 -18 H N -2.419 116.505 119.070 -0.243 0.000 2.423 -18 H HA 0.155 4.711 4.556 0.000 0.000 0.162 -18 H C -0.322 174.688 175.328 -0.531 0.000 1.008 -18 H CA 0.099 55.962 56.048 -0.309 0.000 0.723 -18 H CB 0.629 30.234 29.762 -0.262 0.000 0.681 -18 H HN 0.556 nan 8.280 nan 0.000 0.481 -17 H N 0.737 119.643 119.070 -0.274 0.000 2.562 -17 H HA 0.150 4.706 4.556 -0.000 0.000 0.249 -17 H C -0.421 174.663 175.328 -0.407 0.000 1.195 -17 H CA -0.228 55.667 56.048 -0.255 0.000 0.938 -17 H CB 0.168 29.875 29.762 -0.093 0.000 1.891 -17 H HN 0.327 nan 8.280 nan 0.000 0.595 -16 H N 0.756 119.718 119.070 -0.181 0.000 2.764 -16 H HA 0.109 4.665 4.556 -0.000 0.000 0.341 -16 H C -0.037 175.024 175.328 -0.444 0.000 1.072 -16 H CA 0.473 56.417 56.048 -0.172 0.000 1.444 -16 H CB 0.619 30.329 29.762 -0.087 0.000 1.458 -16 H HN 0.477 nan 8.280 nan 0.000 0.572 -15 H N 2.661 121.906 119.070 0.292 0.000 2.651 -15 H HA 0.184 4.740 4.556 -0.000 0.000 0.252 -15 H C -0.552 175.129 175.328 0.589 0.000 1.365 -15 H CA -0.421 55.842 56.048 0.359 0.000 1.539 -15 H CB 0.066 29.957 29.762 0.214 0.000 1.621 -15 H HN 0.752 nan 8.280 nan 0.000 0.526 5 N N 0.039 118.762 118.700 0.039 0.000 2.250 5 N HA 0.045 4.785 4.740 -0.000 0.000 0.181 5 N C 0.125 175.638 175.510 0.004 0.000 1.017 5 N CA 0.834 53.898 53.050 0.023 0.000 0.866 5 N CB 0.153 38.650 38.487 0.017 0.000 0.985 5 N HN 0.265 nan 8.380 nan 0.000 0.429 6 V N 3.002 122.908 119.914 -0.012 0.000 2.649 6 V HA 0.220 4.340 4.120 -0.000 0.000 0.292 6 V C -2.119 173.945 176.094 -0.050 0.000 1.055 6 V CA -1.181 61.096 62.300 -0.038 0.000 1.023 6 V CB 1.324 33.108 31.823 -0.064 0.000 0.992 6 V HN 0.150 nan 8.190 nan 0.000 0.480 7 P HA 0.347 nan 4.420 nan 0.000 0.282 7 P C 0.146 177.411 177.300 -0.058 0.000 1.259 7 P CA -0.531 62.538 63.100 -0.050 0.000 0.826 7 P CB 1.114 32.796 31.700 -0.030 0.000 1.064 8 A N 1.282 124.065 122.820 -0.063 0.000 2.119 8 A HA 0.414 4.734 4.320 -0.000 0.000 0.217 8 A C 0.969 178.570 177.584 0.029 0.000 1.153 8 A CA 1.509 53.516 52.037 -0.050 0.000 0.692 8 A CB -1.113 17.840 19.000 -0.079 0.000 0.799 8 A HN 0.731 nan 8.150 nan 0.000 0.458 9 G N -2.004 106.806 108.800 0.017 0.000 2.376 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.302 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.302 9 G C -0.290 174.607 174.900 -0.004 0.000 1.586 9 G CA -0.361 44.761 45.100 0.037 0.000 0.907 9 G HN 0.015 nan 8.290 nan 0.000 0.655 10 K N -0.663 119.720 120.400 -0.028 0.000 2.374 10 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 10 K C -0.168 176.408 176.600 -0.039 0.000 1.023 10 K CA 0.301 56.562 56.287 -0.043 0.000 1.103 10 K CB 0.683 33.141 32.500 -0.070 0.000 0.848 10 K HN 0.330 nan 8.250 nan 0.000 0.528 11 D N 0.837 121.220 120.400 -0.028 0.000 2.881 11 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 11 D C -1.000 175.291 176.300 -0.014 0.000 1.368 11 D CA -0.208 53.775 54.000 -0.028 0.000 0.871 11 D CB 0.012 40.786 40.800 -0.044 0.000 1.516 11 D HN -0.074 nan 8.370 nan 0.000 0.544 12 L N 2.162 123.381 121.223 -0.006 0.000 2.439 12 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 12 L C -1.055 175.781 176.870 -0.058 0.000 1.179 12 L CA -1.074 53.764 54.840 -0.003 0.000 0.828 12 L CB 0.655 42.714 42.059 -0.001 0.000 1.106 12 L HN 0.221 nan 8.230 nan 0.000 0.467 13 P HA 0.090 nan 4.420 nan 0.000 0.267 13 P C 0.636 177.920 177.300 -0.027 0.000 1.289 13 P CA 0.137 63.186 63.100 -0.086 0.000 0.866 13 P CB 0.587 32.207 31.700 -0.133 0.000 1.309 14 Q N -0.141 119.561 119.800 -0.163 0.000 2.311 14 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 14 Q C 0.490 176.565 176.000 0.125 0.000 0.954 14 Q CA 0.966 56.742 55.803 -0.045 0.000 0.885 14 Q CB -0.084 28.597 28.738 -0.095 0.000 0.963 14 Q HN 0.135 nan 8.270 nan 0.000 0.471 15 D N -0.219 120.229 120.400 0.080 0.000 2.440 15 D HA 0.251 4.891 4.640 -0.000 0.000 0.252 15 D C -1.261 175.049 176.300 0.017 0.000 1.180 15 D CA -0.593 53.370 54.000 -0.062 0.000 0.894 15 D CB 0.329 41.076 40.800 -0.089 0.000 1.111 15 D HN -0.017 nan 8.370 nan 0.000 0.544 16 F N 0.761 120.686 119.950 -0.043 0.000 2.706 16 F HA 0.635 5.161 4.527 -0.000 0.000 0.328 16 F C -0.506 175.256 175.800 -0.064 0.000 1.123 16 F CA -1.173 56.795 58.000 -0.054 0.000 0.978 16 F CB 0.975 39.951 39.000 -0.041 0.000 1.404 16 F HN -0.116 nan 8.300 nan 0.000 0.497 17 N N 0.172 118.979 118.700 0.177 0.000 2.314 17 N HA 0.672 5.412 4.740 -0.000 0.000 0.304 17 N C -1.642 173.910 175.510 0.071 0.000 1.073 17 N CA -0.529 52.540 53.050 0.031 0.000 0.822 17 N CB 2.437 40.904 38.487 -0.034 0.000 1.280 17 N HN 0.525 nan 8.380 nan 0.000 0.489 18 V N 2.347 122.244 119.914 -0.028 0.000 2.623 18 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 18 V C -0.078 175.889 176.094 -0.212 0.000 1.054 18 V CA -0.702 61.539 62.300 -0.098 0.000 0.882 18 V CB 1.846 33.674 31.823 0.008 0.000 1.002 18 V HN 0.505 nan 8.190 nan 0.000 0.424 19 I N 5.453 125.766 120.570 -0.428 0.000 2.325 19 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 19 I C -0.372 175.567 176.117 -0.297 0.000 1.019 19 I CA -0.524 60.519 61.300 -0.429 0.000 1.302 19 I CB 1.227 38.804 38.000 -0.704 0.000 1.401 19 I HN 0.353 nan 8.210 nan 0.000 0.485 20 I N 6.598 127.085 120.570 -0.138 0.000 2.441 20 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 20 I C 1.127 177.248 176.117 0.007 0.000 1.049 20 I CA 0.325 61.592 61.300 -0.055 0.000 1.381 20 I CB 0.648 38.630 38.000 -0.030 0.000 1.409 20 I HN 0.716 nan 8.210 nan 0.000 0.523 21 E N 5.039 125.280 120.200 0.069 0.000 2.290 21 E HA 0.314 4.664 4.350 -0.000 0.000 0.199 21 E C -0.145 176.498 176.600 0.072 0.000 0.912 21 E CA 0.472 56.952 56.400 0.133 0.000 0.924 21 E CB 0.767 30.623 29.700 0.261 0.000 0.901 21 E HN 0.454 nan 8.360 nan 0.000 0.487 22 I N 2.601 123.201 120.570 0.049 0.000 2.468 22 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 22 I C -2.652 173.404 176.117 -0.102 0.000 1.039 22 I CA -2.600 58.631 61.300 -0.115 0.000 1.074 22 I CB 2.040 39.819 38.000 -0.368 0.000 1.228 22 I HN -0.213 nan 8.210 nan 0.000 0.436 23 P HA 0.208 nan 4.420 nan 0.000 0.277 23 P C -0.322 176.958 177.300 -0.033 0.000 1.240 23 P CA -0.341 62.739 63.100 -0.033 0.000 0.798 23 P CB 0.747 32.443 31.700 -0.008 0.000 0.979 24 A N 2.383 125.208 122.820 0.008 0.000 2.520 24 A HA 0.076 4.395 4.320 -0.000 0.000 0.235 24 A C 0.723 178.329 177.584 0.037 0.000 1.065 24 A CA 0.418 52.468 52.037 0.022 0.000 0.764 24 A CB -0.574 18.439 19.000 0.022 0.000 1.002 24 A HN 0.615 nan 8.150 nan 0.000 0.502 25 Q N -0.699 119.127 119.800 0.043 0.000 2.324 25 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 25 Q C 0.488 176.537 176.000 0.081 0.000 0.645 25 Q CA 1.356 57.191 55.803 0.052 0.000 1.377 25 Q CB -2.816 25.953 28.738 0.053 0.000 1.486 25 Q HN 0.856 nan 8.270 nan 0.000 0.796 26 S N 1.974 117.734 115.700 0.100 0.000 2.558 26 S HA 0.097 4.567 4.470 -0.000 0.000 0.291 26 S C 0.713 175.430 174.600 0.196 0.000 1.306 26 S CA 0.266 58.538 58.200 0.120 0.000 1.056 26 S CB 0.394 63.622 63.200 0.047 0.000 0.836 26 S HN 0.324 nan 8.310 nan 0.000 0.504 27 E N 3.012 123.298 120.200 0.144 0.000 2.452 27 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 27 E C -2.392 174.306 176.600 0.165 0.000 0.987 27 E CA -1.313 55.163 56.400 0.127 0.000 0.926 27 E CB -0.165 29.588 29.700 0.088 0.000 0.934 27 E HN 0.244 nan 8.360 nan 0.000 0.452 28 P HA 0.083 nan 4.420 nan 0.000 0.230 28 P C -1.029 176.226 177.300 -0.075 0.000 1.791 28 P CA -0.155 62.994 63.100 0.081 0.000 1.020 28 P CB 0.045 31.766 31.700 0.035 0.000 1.977 29 V N 2.236 122.071 119.914 -0.131 0.000 2.623 29 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 29 V C 0.026 175.926 176.094 -0.323 0.000 1.054 29 V CA -0.860 61.152 62.300 -0.479 0.000 0.882 29 V CB 2.590 33.945 31.823 -0.780 0.000 1.002 29 V HN 0.103 nan 8.190 nan 0.000 0.424 30 K N 4.476 124.662 120.400 -0.357 0.000 2.240 30 K HA 0.593 4.913 4.320 -0.000 0.000 0.271 30 K C -1.533 174.871 176.600 -0.328 0.000 1.018 30 K CA -0.140 56.028 56.287 -0.197 0.000 0.874 30 K CB 0.689 33.144 32.500 -0.075 0.000 1.098 30 K HN 0.523 nan 8.250 nan 0.000 0.458 31 Y N 1.562 121.838 120.300 -0.041 0.000 2.457 31 Y HA 0.389 4.938 4.550 -0.000 0.000 0.333 31 Y C -0.115 175.778 175.900 -0.013 0.000 1.119 31 Y CA -0.676 57.408 58.100 -0.028 0.000 1.143 31 Y CB 1.920 40.363 38.460 -0.027 0.000 1.230 31 Y HN 0.658 nan 8.280 nan 0.000 0.469 32 E N 1.357 121.650 120.200 0.155 0.000 2.263 32 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 32 E C -1.541 175.106 176.600 0.077 0.000 0.884 32 E CA -0.993 55.459 56.400 0.087 0.000 0.766 32 E CB 1.320 31.047 29.700 0.046 0.000 1.196 32 E HN 0.769 nan 8.360 nan 0.000 0.416 33 A N 4.280 127.133 122.820 0.056 0.000 2.454 33 A HA 0.156 4.476 4.320 -0.000 0.000 0.260 33 A C -0.229 177.373 177.584 0.030 0.000 1.106 33 A CA -0.132 51.928 52.037 0.039 0.000 0.780 33 A CB 0.394 19.409 19.000 0.026 0.000 1.044 33 A HN 0.710 nan 8.150 nan 0.000 0.498 34 D N 2.863 123.280 120.400 0.028 0.000 2.329 34 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 34 D C 1.214 177.523 176.300 0.016 0.000 1.088 34 D CA 0.277 54.291 54.000 0.022 0.000 0.835 34 D CB 1.350 42.164 40.800 0.024 0.000 1.078 34 D HN 0.542 nan 8.370 nan 0.000 0.495 35 K N 3.053 123.461 120.400 0.013 0.000 2.097 35 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 35 K C 1.865 178.470 176.600 0.009 0.000 1.050 35 K CA 1.522 57.815 56.287 0.010 0.000 0.938 35 K CB -0.682 31.823 32.500 0.008 0.000 0.718 35 K HN 0.563 nan 8.250 nan 0.000 0.442 36 A N 1.049 123.874 122.820 0.009 0.000 1.835 36 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 36 A C 2.443 180.032 177.584 0.009 0.000 1.199 36 A CA 1.598 53.639 52.037 0.008 0.000 0.615 36 A CB -0.408 18.597 19.000 0.008 0.000 0.838 36 A HN 0.404 nan 8.150 nan 0.000 0.444 37 L N -1.112 120.118 121.223 0.011 0.000 2.291 37 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 37 L C 1.699 178.576 176.870 0.012 0.000 1.120 37 L CA 0.603 55.451 54.840 0.013 0.000 0.799 37 L CB -0.683 41.386 42.059 0.017 0.000 0.925 37 L HN 0.676 nan 8.230 nan 0.000 0.446 38 G N 0.815 109.622 108.800 0.011 0.000 2.246 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 38 G C -0.510 174.395 174.900 0.009 0.000 1.055 38 G CA 0.007 45.112 45.100 0.009 0.000 0.851 38 G HN 0.131 nan 8.290 nan 0.000 0.500 39 L N -1.186 120.045 121.223 0.014 0.000 2.465 39 L HA 0.605 4.945 4.340 -0.000 0.000 0.257 39 L C 0.434 177.321 176.870 0.028 0.000 0.988 39 L CA -1.013 53.837 54.840 0.017 0.000 0.827 39 L CB 1.701 43.773 42.059 0.021 0.000 1.397 39 L HN 0.110 nan 8.230 nan 0.000 0.410 40 L N 2.210 123.449 121.223 0.027 0.000 2.410 40 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 40 L C -0.516 176.423 176.870 0.114 0.000 1.144 40 L CA -0.300 54.577 54.840 0.062 0.000 0.863 40 L CB 0.817 42.880 42.059 0.006 0.000 1.140 40 L HN 0.249 nan 8.230 nan 0.000 0.463 41 V N 4.346 124.340 119.914 0.133 0.000 2.483 41 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 41 V C 0.192 176.373 176.094 0.145 0.000 1.035 41 V CA -0.775 61.597 62.300 0.119 0.000 0.896 41 V CB 2.093 33.956 31.823 0.067 0.000 0.986 41 V HN 0.386 nan 8.190 nan 0.000 0.447 42 V N 3.798 123.773 119.914 0.101 0.000 2.470 42 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 42 V C 0.923 176.976 176.094 -0.070 0.000 1.040 42 V CA 0.264 62.524 62.300 -0.066 0.000 1.008 42 V CB 0.883 32.681 31.823 -0.042 0.000 0.990 42 V HN 0.993 nan 8.190 nan 0.000 0.477 43 D N 3.729 124.041 120.400 -0.147 0.000 2.320 43 D HA 0.122 4.762 4.640 -0.000 0.000 0.228 43 D C 0.870 177.133 176.300 -0.062 0.000 0.978 43 D CA 0.511 54.466 54.000 -0.076 0.000 0.905 43 D CB 0.729 41.485 40.800 -0.073 0.000 1.051 43 D HN 0.531 nan 8.370 nan 0.000 0.471 44 R N -0.868 119.562 120.500 -0.116 0.000 2.687 44 R HA 0.159 4.499 4.340 -0.000 0.000 0.265 44 R C -1.721 174.527 176.300 -0.086 0.000 1.048 44 R CA -0.520 55.565 56.100 -0.026 0.000 0.884 44 R CB 0.407 30.692 30.300 -0.025 0.000 1.258 44 R HN -0.152 nan 8.270 nan 0.000 0.469 45 F N 3.679 123.570 119.950 -0.097 0.000 2.421 45 F HA 0.383 4.910 4.527 0.000 0.000 0.358 45 F C 0.707 176.465 175.800 -0.069 0.000 1.115 45 F CA -0.397 57.558 58.000 -0.075 0.000 1.160 45 F CB 0.866 39.831 39.000 -0.058 0.000 1.123 45 F HN 0.240 nan 8.300 nan 0.000 0.508 46 I N 3.330 123.918 120.570 0.029 0.000 2.474 46 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 46 I C 1.023 177.106 176.117 -0.056 0.000 1.048 46 I CA 0.480 61.761 61.300 -0.033 0.000 1.383 46 I CB 0.595 38.581 38.000 -0.023 0.000 1.412 46 I HN 0.850 nan 8.210 nan 0.000 0.531 47 G N 4.460 113.187 108.800 -0.121 0.000 2.583 47 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.292 47 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.292 47 G C 0.650 175.508 174.900 -0.069 0.000 1.203 47 G CA 0.627 45.640 45.100 -0.145 0.000 0.987 47 G HN 0.822 nan 8.290 nan 0.000 0.554 48 T N -2.771 111.746 114.554 -0.061 0.000 3.040 48 T HA 0.552 4.901 4.350 -0.000 0.000 0.266 48 T C 1.879 176.588 174.700 0.014 0.000 1.005 48 T CA 1.430 63.521 62.100 -0.015 0.000 0.906 48 T CB 0.765 69.630 68.868 -0.005 0.000 1.082 48 T HN 2.769 nan 8.240 nan 0.000 0.531 49 G N 1.507 110.320 108.800 0.020 0.000 2.183 49 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.168 49 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.168 49 G C -0.161 174.768 174.900 0.047 0.000 1.008 49 G CA -0.101 45.035 45.100 0.060 0.000 0.677 49 G HN 0.656 nan 8.290 nan 0.000 0.498 50 M N 1.713 121.322 119.600 0.014 0.000 2.211 50 M HA 0.553 5.033 4.480 -0.000 0.000 0.356 50 M C 0.895 177.215 176.300 0.034 0.000 1.216 50 M CA -0.433 54.880 55.300 0.023 0.000 1.134 50 M CB 0.447 33.029 32.600 -0.031 0.000 1.564 50 M HN 0.249 nan 8.290 nan 0.000 0.463 51 R N 2.810 123.308 120.500 -0.004 0.000 2.637 51 R HA 0.175 4.515 4.340 -0.000 0.000 0.269 51 R C -1.136 174.980 176.300 -0.308 0.000 1.089 51 R CA -0.378 55.688 56.100 -0.057 0.000 1.177 51 R CB 0.398 30.706 30.300 0.012 0.000 1.091 51 R HN 0.558 nan 8.270 nan 0.000 0.540 52 Y N 2.439 122.518 120.300 -0.369 0.000 2.745 52 Y HA -0.003 4.547 4.550 -0.000 0.000 0.335 52 Y C -1.109 174.517 175.900 -0.457 0.000 1.212 52 Y CA -1.062 56.593 58.100 -0.741 0.000 1.535 52 Y CB 0.349 38.524 38.460 -0.475 0.000 1.220 52 Y HN 0.453 nan 8.280 nan 0.000 0.531 53 P HA 0.041 nan 4.420 nan 0.000 0.249 53 P C -0.262 176.990 177.300 -0.080 0.000 1.229 53 P CA 0.670 63.661 63.100 -0.181 0.000 0.788 53 P CB 0.842 32.433 31.700 -0.181 0.000 1.072 54 V N -0.241 119.632 119.914 -0.068 0.000 3.225 54 V HA 0.260 4.380 4.120 -0.000 0.000 0.293 54 V C -1.444 174.683 176.094 0.055 0.000 1.405 54 V CA -1.043 61.269 62.300 0.021 0.000 1.038 54 V CB 2.310 34.181 31.823 0.081 0.000 1.123 54 V HN -0.128 nan 8.190 nan 0.000 0.447 55 N N 2.890 121.630 118.700 0.068 0.000 2.513 55 N HA 0.231 4.971 4.740 -0.000 0.000 0.268 55 N C -1.348 174.251 175.510 0.149 0.000 1.180 55 N CA 0.135 53.228 53.050 0.072 0.000 0.948 55 N CB 1.093 39.608 38.487 0.046 0.000 1.083 55 N HN 0.684 nan 8.380 nan 0.000 0.455 56 Y N 0.565 120.864 120.300 -0.002 0.000 2.341 56 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 56 Y C 0.172 176.110 175.900 0.063 0.000 0.965 56 Y CA -0.399 57.736 58.100 0.059 0.000 1.108 56 Y CB 1.047 39.542 38.460 0.059 0.000 1.180 56 Y HN 0.606 nan 8.280 nan 0.000 0.458 57 G N 4.110 112.647 108.800 -0.437 0.000 2.782 57 G HA2 0.547 4.507 3.960 -0.000 0.000 0.304 57 G HA3 0.547 4.507 3.960 -0.000 0.000 0.304 57 G C -1.974 172.778 174.900 -0.247 0.000 1.315 57 G CA -0.769 44.167 45.100 -0.274 0.000 0.791 57 G HN 0.745 nan 8.290 nan 0.000 0.519 58 F N -1.246 118.582 119.950 -0.204 0.000 2.599 58 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 58 F C -0.745 175.004 175.800 -0.085 0.000 1.076 58 F CA -1.600 56.312 58.000 -0.147 0.000 0.937 58 F CB 1.395 40.333 39.000 -0.104 0.000 1.282 58 F HN 0.380 nan 8.300 nan 0.000 0.460 59 I N 4.298 124.863 120.570 -0.009 0.000 2.416 59 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 59 I C -2.084 174.036 176.117 0.005 0.000 1.051 59 I CA -1.868 59.384 61.300 -0.080 0.000 1.375 59 I CB 1.035 38.975 38.000 -0.100 0.000 1.407 59 I HN 0.388 nan 8.210 nan 0.000 0.516 60 P HA 0.062 nan 4.420 nan 0.000 0.276 60 P C -0.827 176.336 177.300 -0.228 0.000 1.244 60 P CA -0.132 62.946 63.100 -0.037 0.000 0.801 60 P CB 0.625 32.270 31.700 -0.092 0.000 1.006 61 Q N -2.426 117.079 119.800 -0.492 0.000 2.475 61 Q HA -0.145 4.195 4.340 -0.000 0.000 0.280 61 Q C -0.089 175.281 176.000 -1.050 0.000 1.234 61 Q CA 1.042 56.061 55.803 -1.307 0.000 0.873 61 Q CB -2.815 25.499 28.738 -0.707 0.000 1.256 61 Q HN 0.793 nan 8.270 nan 0.000 0.475 62 T N -2.404 111.814 114.554 -0.559 0.000 2.907 62 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 62 T C -0.356 174.407 174.700 0.105 0.000 1.043 62 T CA -0.985 61.031 62.100 -0.140 0.000 1.003 62 T CB 2.236 71.063 68.868 -0.070 0.000 1.084 62 T HN 0.214 nan 8.240 nan 0.000 0.483 63 L N 2.282 123.640 121.223 0.224 0.000 2.404 63 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 63 L C 1.014 177.957 176.870 0.121 0.000 0.980 63 L CA -0.808 54.148 54.840 0.193 0.000 0.836 63 L CB 2.220 44.432 42.059 0.255 0.000 1.238 63 L HN 0.924 nan 8.230 nan 0.000 0.408 64 S N 1.611 117.320 115.700 0.016 0.000 2.456 64 S HA 0.314 4.784 4.470 -0.000 0.000 0.224 64 S C 0.596 175.094 174.600 -0.170 0.000 1.035 64 S CA 0.736 58.862 58.200 -0.123 0.000 0.940 64 S CB 0.396 63.377 63.200 -0.365 0.000 0.799 64 S HN 0.825 nan 8.310 nan 0.000 0.508 65 G N -0.078 108.638 108.800 -0.140 0.000 2.911 65 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 65 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 65 G C -1.997 172.838 174.900 -0.109 0.000 1.283 65 G CA -0.653 44.281 45.100 -0.277 0.000 0.805 65 G HN 0.143 nan 8.290 nan 0.000 0.548 66 D N 0.440 120.769 120.400 -0.117 0.000 2.401 66 D HA 0.416 5.056 4.640 -0.000 0.000 0.254 66 D C 1.319 177.609 176.300 -0.016 0.000 1.192 66 D CA 1.398 55.383 54.000 -0.025 0.000 0.885 66 D CB 0.733 41.514 40.800 -0.031 0.000 1.147 66 D HN 1.101 nan 8.370 nan 0.000 0.478 67 G N 3.033 111.832 108.800 -0.002 0.000 2.379 67 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.297 67 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.297 67 G C -0.061 174.824 174.900 -0.025 0.000 1.004 67 G CA 0.170 45.262 45.100 -0.014 0.000 0.921 67 G HN 0.559 nan 8.290 nan 0.000 0.511 68 D N -0.008 120.389 120.400 -0.005 0.000 2.375 68 D HA 0.377 5.017 4.640 -0.000 0.000 0.259 68 D C -1.946 174.370 176.300 0.027 0.000 1.235 68 D CA -1.475 52.530 54.000 0.008 0.000 0.924 68 D CB 2.045 42.865 40.800 0.033 0.000 1.143 68 D HN 0.183 nan 8.370 nan 0.000 0.529 69 P HA 0.081 nan 4.420 nan 0.000 0.275 69 P C 0.068 177.397 177.300 0.049 0.000 1.266 69 P CA -0.527 62.589 63.100 0.027 0.000 0.793 69 P CB 0.918 32.616 31.700 -0.003 0.000 1.074 70 V N 1.163 121.090 119.914 0.021 0.000 2.599 70 V HA -0.003 4.117 4.120 -0.000 0.000 0.300 70 V C 0.763 176.871 176.094 0.022 0.000 1.034 70 V CA 0.748 63.021 62.300 -0.044 0.000 1.115 70 V CB -0.477 31.281 31.823 -0.107 0.000 0.934 70 V HN 0.495 nan 8.190 nan 0.000 0.485 71 D N 3.199 123.604 120.400 0.008 0.000 2.198 71 D HA 0.601 5.241 4.640 -0.000 0.000 0.245 71 D C -0.812 175.475 176.300 -0.022 0.000 1.079 71 D CA 0.056 54.093 54.000 0.061 0.000 0.854 71 D CB 1.742 42.733 40.800 0.318 0.000 1.148 71 D HN 0.294 nan 8.370 nan 0.000 0.456 72 V N 3.812 123.648 119.914 -0.131 0.000 2.668 72 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 72 V C -0.273 175.809 176.094 -0.019 0.000 1.071 72 V CA -0.815 61.457 62.300 -0.047 0.000 0.894 72 V CB 1.825 33.646 31.823 -0.003 0.000 1.008 72 V HN 0.388 nan 8.190 nan 0.000 0.425 73 L N 4.723 126.024 121.223 0.129 0.000 2.314 73 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 73 L C -0.337 176.624 176.870 0.151 0.000 1.068 73 L CA -0.607 54.357 54.840 0.207 0.000 0.894 73 L CB 1.221 43.455 42.059 0.292 0.000 1.275 73 L HN 0.428 nan 8.230 nan 0.000 0.432 74 V N 4.329 124.309 119.914 0.109 0.000 2.455 74 V HA 0.222 4.342 4.120 -0.000 0.000 0.273 74 V C 0.495 176.630 176.094 0.069 0.000 1.045 74 V CA -0.099 62.248 62.300 0.079 0.000 0.976 74 V CB 1.249 33.100 31.823 0.047 0.000 0.993 74 V HN 0.488 nan 8.190 nan 0.000 0.475 75 I N 5.854 126.459 120.570 0.058 0.000 2.325 75 I HA 0.486 4.655 4.170 -0.000 0.000 0.291 75 I C 0.437 176.564 176.117 0.016 0.000 1.019 75 I CA 0.302 61.624 61.300 0.036 0.000 1.302 75 I CB 1.367 39.384 38.000 0.029 0.000 1.401 75 I HN 0.846 nan 8.210 nan 0.000 0.485 76 T N 3.053 117.612 114.554 0.007 0.000 2.894 76 T HA 0.436 4.786 4.350 -0.000 0.000 0.309 76 T C -2.148 172.529 174.700 -0.038 0.000 1.208 76 T CA -1.345 60.757 62.100 0.002 0.000 1.016 76 T CB 2.057 70.944 68.868 0.030 0.000 1.192 76 T HN 0.295 nan 8.240 nan 0.000 0.491 77 P HA 0.250 nan 4.420 nan 0.000 0.229 77 P C -0.533 176.438 177.300 -0.549 0.000 1.160 77 P CA 0.367 63.308 63.100 -0.264 0.000 0.777 77 P CB -0.010 31.560 31.700 -0.217 0.000 0.814 78 F N -0.328 119.627 119.950 0.008 0.000 2.578 78 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 78 F C -2.288 173.515 175.800 0.005 0.000 1.094 78 F CA -2.793 55.211 58.000 0.007 0.000 0.923 78 F CB 1.025 40.026 39.000 0.003 0.000 1.230 78 F HN -0.361 nan 8.300 nan 0.000 0.450 79 P HA 0.130 nan 4.420 nan 0.000 0.269 79 P C -0.910 176.441 177.300 0.086 0.000 1.211 79 P CA 0.088 63.252 63.100 0.105 0.000 0.781 79 P CB 0.534 32.288 31.700 0.091 0.000 0.877 80 L N 2.084 123.336 121.223 0.048 0.000 2.322 80 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 80 L C 0.356 177.233 176.870 0.012 0.000 1.014 80 L CA -1.062 53.794 54.840 0.028 0.000 0.815 80 L CB 1.019 43.088 42.059 0.017 0.000 1.247 80 L HN 0.251 nan 8.230 nan 0.000 0.421 81 L N 2.716 123.942 121.223 0.005 0.000 2.543 81 L HA 0.036 4.376 4.340 -0.000 0.000 0.285 81 L C 0.834 177.700 176.870 -0.007 0.000 1.236 81 L CA -0.021 54.817 54.840 -0.003 0.000 0.871 81 L CB 0.556 42.610 42.059 -0.008 0.000 1.121 81 L HN 0.725 nan 8.230 nan 0.000 0.501 82 A N 2.516 125.332 122.820 -0.007 0.000 2.425 82 A HA 0.465 4.785 4.320 -0.000 0.000 0.249 82 A C 1.154 178.737 177.584 -0.001 0.000 1.084 82 A CA 0.368 52.404 52.037 -0.002 0.000 0.781 82 A CB 0.338 19.337 19.000 -0.002 0.000 1.019 82 A HN 1.135 nan 8.150 nan 0.000 0.490 83 G N 1.059 109.861 108.800 0.004 0.000 2.162 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 83 G C 0.532 175.419 174.900 -0.022 0.000 0.976 83 G CA 0.927 46.028 45.100 0.001 0.000 0.655 83 G HN 2.159 nan 8.290 nan 0.000 0.533 84 S N -0.917 114.766 115.700 -0.030 0.000 2.616 84 S HA 0.753 5.223 4.470 -0.000 0.000 0.277 84 S C 0.007 174.568 174.600 -0.064 0.000 1.234 84 S CA -0.161 58.017 58.200 -0.038 0.000 1.028 84 S CB 2.543 65.728 63.200 -0.026 0.000 0.988 84 S HN 1.091 nan 8.310 nan 0.000 0.522 85 V N 2.596 122.471 119.914 -0.065 0.000 2.398 85 V HA 0.679 4.799 4.120 -0.000 0.000 0.286 85 V C -0.215 175.840 176.094 -0.065 0.000 1.026 85 V CA -0.781 61.468 62.300 -0.084 0.000 0.868 85 V CB 1.134 32.906 31.823 -0.085 0.000 0.982 85 V HN 0.809 nan 8.190 nan 0.000 0.443 86 V N 5.802 125.674 119.914 -0.071 0.000 2.588 86 V HA 0.568 4.688 4.120 -0.000 0.000 0.304 86 V C -0.010 176.036 176.094 -0.080 0.000 1.042 86 V CA -0.846 61.420 62.300 -0.058 0.000 0.877 86 V CB 1.869 33.667 31.823 -0.042 0.000 0.996 86 V HN 0.978 nan 8.190 nan 0.000 0.425 87 R N 4.869 125.319 120.500 -0.083 0.000 2.347 87 R HA 0.715 5.055 4.340 -0.000 0.000 0.304 87 R C -0.263 175.936 176.300 -0.169 0.000 1.072 87 R CA 0.602 56.622 56.100 -0.133 0.000 0.980 87 R CB 0.937 31.168 30.300 -0.116 0.000 0.986 87 R HN 0.955 nan 8.270 nan 0.000 0.448 88 A N 4.411 127.007 122.820 -0.373 0.000 2.530 88 A HA 0.740 5.060 4.320 -0.000 0.000 0.288 88 A C -1.212 175.883 177.584 -0.814 0.000 1.172 88 A CA -1.035 50.712 52.037 -0.483 0.000 0.733 88 A CB 1.406 20.165 19.000 -0.402 0.000 1.320 88 A HN 0.900 nan 8.150 nan 0.000 0.419 89 R N -0.608 119.576 120.500 -0.527 0.000 2.799 89 R HA 0.816 5.156 4.340 -0.000 0.000 0.270 89 R C -0.572 175.755 176.300 0.045 0.000 1.010 89 R CA -0.353 55.557 56.100 -0.316 0.000 0.916 89 R CB 1.766 32.026 30.300 -0.067 0.000 1.228 89 R HN 1.147 nan 8.270 nan 0.000 0.469 90 A N 1.798 124.811 122.820 0.321 0.000 2.304 90 A HA 0.476 4.796 4.320 -0.000 0.000 0.301 90 A C 0.424 178.072 177.584 0.107 0.000 1.132 90 A CA -0.867 51.356 52.037 0.310 0.000 0.819 90 A CB 0.515 19.690 19.000 0.292 0.000 1.094 90 A HN 0.786 nan 8.150 nan 0.000 0.492 91 L N 1.257 122.523 121.223 0.073 0.000 2.642 91 L HA 0.410 4.750 4.340 -0.000 0.000 0.233 91 L C 1.163 178.030 176.870 -0.006 0.000 1.077 91 L CA 0.782 55.632 54.840 0.016 0.000 0.879 91 L CB 0.185 42.253 42.059 0.014 0.000 1.151 91 L HN 1.041 nan 8.230 nan 0.000 0.495 92 G N 0.087 108.898 108.800 0.018 0.000 2.334 92 G HA2 0.151 4.111 3.960 -0.000 0.000 0.249 92 G HA3 0.151 4.111 3.960 -0.000 0.000 0.249 92 G C -1.367 173.603 174.900 0.116 0.000 1.327 92 G CA -0.699 44.430 45.100 0.049 0.000 0.979 92 G HN -0.150 nan 8.290 nan 0.000 0.471 93 M N -0.377 119.349 119.600 0.209 0.000 2.520 93 M HA 0.562 5.042 4.480 -0.000 0.000 0.280 93 M C -1.762 174.686 176.300 0.246 0.000 1.232 93 M CA -0.623 54.791 55.300 0.190 0.000 0.892 93 M CB 2.413 35.055 32.600 0.071 0.000 1.728 93 M HN 0.670 nan 8.290 nan 0.000 0.475 94 L N 2.565 123.785 121.223 -0.006 0.000 2.313 94 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 94 L C -1.074 175.616 176.870 -0.300 0.000 1.013 94 L CA -0.008 54.580 54.840 -0.419 0.000 0.816 94 L CB 1.108 42.824 42.059 -0.572 0.000 1.236 94 L HN 0.543 nan 8.230 nan 0.000 0.419 95 K N 6.205 126.418 120.400 -0.311 0.000 2.206 95 K HA 0.626 4.946 4.320 -0.000 0.000 0.264 95 K C -1.002 175.491 176.600 -0.179 0.000 0.967 95 K CA -0.494 55.685 56.287 -0.180 0.000 0.844 95 K CB 2.111 34.545 32.500 -0.109 0.000 1.099 95 K HN 0.620 nan 8.250 nan 0.000 0.441 96 M N 1.186 120.715 119.600 -0.119 0.000 2.501 96 M HA 0.303 4.783 4.480 -0.000 0.000 0.293 96 M C -1.348 174.937 176.300 -0.026 0.000 1.192 96 M CA -0.351 54.897 55.300 -0.088 0.000 0.886 96 M CB 2.685 35.202 32.600 -0.138 0.000 1.710 96 M HN 0.482 nan 8.290 nan 0.000 0.457 97 T N 2.105 116.672 114.554 0.021 0.000 2.792 97 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 97 T C -1.039 173.574 174.700 -0.145 0.000 0.990 97 T CA -0.680 61.434 62.100 0.023 0.000 0.960 97 T CB 1.089 70.055 68.868 0.164 0.000 0.939 97 T HN 0.504 nan 8.240 nan 0.000 0.439 98 D N 1.471 121.676 120.400 -0.326 0.000 2.437 98 D HA 0.165 4.805 4.640 -0.000 0.000 0.259 98 D C 1.311 176.915 176.300 -1.160 0.000 1.118 98 D CA -0.645 52.971 54.000 -0.639 0.000 1.017 98 D CB 1.089 41.686 40.800 -0.338 0.000 1.120 98 D HN 0.608 nan 8.370 nan 0.000 0.541 99 E N -0.645 118.781 120.200 -1.289 0.000 2.526 99 E HA -0.085 4.264 4.350 -0.000 0.000 0.198 99 E C 0.542 176.951 176.600 -0.319 0.000 1.091 99 E CA 0.378 56.204 56.400 -0.956 0.000 0.880 99 E CB 0.030 29.308 29.700 -0.703 0.000 0.873 99 E HN 0.148 nan 8.360 nan 0.000 0.527 100 S N -0.861 114.679 115.700 -0.266 0.000 3.009 100 S HA 0.468 4.938 4.470 -0.000 0.000 0.254 100 S C 0.354 174.995 174.600 0.069 0.000 1.004 100 S CA 0.345 58.520 58.200 -0.042 0.000 1.119 100 S CB 0.075 63.258 63.200 -0.029 0.000 1.075 100 S HN 0.627 nan 8.310 nan 0.000 0.618 101 G N 0.735 109.515 108.800 -0.033 0.000 2.409 101 G HA2 0.005 3.965 3.960 -0.000 0.000 0.421 101 G HA3 0.005 3.965 3.960 -0.000 0.000 0.421 101 G C -0.521 174.361 174.900 -0.032 0.000 1.259 101 G CA -0.405 44.696 45.100 0.001 0.000 1.011 101 G HN 1.475 nan 8.290 nan 0.000 0.497 102 V N -1.735 118.180 119.914 0.001 0.000 2.555 102 V HA 0.647 4.767 4.120 -0.000 0.000 0.286 102 V C -0.237 175.902 176.094 0.074 0.000 1.044 102 V CA 0.270 62.585 62.300 0.025 0.000 1.026 102 V CB 1.671 33.511 31.823 0.029 0.000 0.981 102 V HN 0.941 nan 8.190 nan 0.000 0.480 103 D N 4.422 124.859 120.400 0.062 0.000 2.462 103 D HA 0.625 5.265 4.640 -0.000 0.000 0.245 103 D C -0.267 176.102 176.300 0.114 0.000 1.122 103 D CA -0.080 54.017 54.000 0.162 0.000 0.864 103 D CB 1.443 42.248 40.800 0.008 0.000 1.098 103 D HN 1.077 nan 8.370 nan 0.000 0.541 104 A N 4.494 127.406 122.820 0.154 0.000 2.256 104 A HA 0.517 4.836 4.320 -0.000 0.000 0.317 104 A C -0.158 177.408 177.584 -0.029 0.000 1.318 104 A CA -0.744 51.294 52.037 0.001 0.000 0.894 104 A CB 0.566 19.566 19.000 0.000 0.000 1.165 104 A HN 0.283 nan 8.150 nan 0.000 0.525 105 K N 2.847 123.214 120.400 -0.053 0.000 2.211 105 K HA 0.314 4.634 4.320 -0.000 0.000 0.275 105 K C -0.481 176.125 176.600 0.009 0.000 1.024 105 K CA -0.352 55.928 56.287 -0.012 0.000 0.887 105 K CB 1.941 34.389 32.500 -0.086 0.000 1.084 105 K HN 0.736 nan 8.250 nan 0.000 0.463 106 L N 2.876 124.109 121.223 0.016 0.000 2.426 106 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 106 L C -0.585 176.349 176.870 0.105 0.000 1.169 106 L CA -0.400 54.459 54.840 0.032 0.000 0.836 106 L CB 0.737 42.774 42.059 -0.037 0.000 1.112 106 L HN 0.232 nan 8.230 nan 0.000 0.465 107 V N 4.410 124.409 119.914 0.142 0.000 2.581 107 V HA 0.900 5.020 4.120 -0.000 0.000 0.303 107 V C -0.072 176.121 176.094 0.165 0.000 1.041 107 V CA -0.274 62.131 62.300 0.175 0.000 0.907 107 V CB 1.397 33.346 31.823 0.210 0.000 0.994 107 V HN 0.945 nan 8.190 nan 0.000 0.442 108 A N 3.270 126.182 122.820 0.154 0.000 2.612 108 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 108 A C -0.976 176.654 177.584 0.077 0.000 1.075 108 A CA -0.282 51.846 52.037 0.150 0.000 0.680 108 A CB 1.970 21.125 19.000 0.258 0.000 1.279 108 A HN 1.570 nan 8.150 nan 0.000 0.411 109 V N -2.087 117.847 119.914 0.033 0.000 3.113 109 V HA 0.939 5.059 4.120 -0.000 0.000 0.316 109 V C -2.981 173.094 176.094 -0.031 0.000 1.125 109 V CA -2.519 59.783 62.300 0.003 0.000 1.026 109 V CB 1.508 33.328 31.823 -0.006 0.000 1.080 109 V HN 0.695 nan 8.190 nan 0.000 0.444 110 P HA 0.294 nan 4.420 nan 0.000 0.293 110 P C -0.963 176.325 177.300 -0.020 0.000 1.304 110 P CA -0.207 62.872 63.100 -0.036 0.000 0.767 110 P CB 0.130 31.821 31.700 -0.016 0.000 1.247 111 H N -0.017 118.988 119.070 -0.109 0.000 2.871 111 H HA 0.019 4.575 4.556 -0.000 0.000 0.355 111 H C 0.645 175.937 175.328 -0.059 0.000 1.092 111 H CA 0.851 56.843 56.048 -0.094 0.000 1.420 111 H CB -0.140 29.565 29.762 -0.095 0.000 1.400 111 H HN 0.219 nan 8.280 nan 0.000 0.604 112 D N 3.399 123.395 120.400 -0.673 0.000 2.351 112 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 112 D C 1.443 177.481 176.300 -0.437 0.000 0.968 112 D CA 1.631 55.364 54.000 -0.446 0.000 0.899 112 D CB 0.108 40.715 40.800 -0.321 0.000 0.907 112 D HN 0.729 nan 8.370 nan 0.000 0.514 113 K N -0.164 119.851 120.400 -0.642 0.000 2.355 113 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 113 K C 1.753 178.297 176.600 -0.095 0.000 1.039 113 K CA 0.041 56.168 56.287 -0.266 0.000 1.075 113 K CB 0.017 32.427 32.500 -0.149 0.000 0.870 113 K HN 0.065 nan 8.250 nan 0.000 0.540 114 V N -1.067 118.800 119.914 -0.079 0.000 2.575 114 V HA 0.136 4.256 4.120 -0.000 0.000 0.242 114 V C 0.968 177.046 176.094 -0.026 0.000 1.045 114 V CA 0.710 63.004 62.300 -0.011 0.000 1.065 114 V CB 0.935 32.774 31.823 0.027 0.000 0.717 114 V HN 0.640 nan 8.190 nan 0.000 0.467 115 C N 1.662 120.931 119.300 -0.052 0.000 2.801 115 C HA 0.504 4.964 4.460 -0.000 0.000 0.296 115 C C -1.670 173.285 174.990 -0.059 0.000 1.054 115 C CA -1.258 57.739 59.018 -0.034 0.000 1.442 115 C CB 0.573 28.304 27.740 -0.014 0.000 1.860 115 C HN 0.307 nan 8.230 nan 0.000 0.459 116 P HA -0.121 nan 4.420 nan 0.000 0.222 116 P C 1.754 179.029 177.300 -0.041 0.000 1.147 116 P CA 1.396 64.460 63.100 -0.060 0.000 0.790 116 P CB -0.062 31.612 31.700 -0.044 0.000 0.780 117 M N -1.847 117.738 119.600 -0.025 0.000 2.374 117 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 117 M C 1.153 177.438 176.300 -0.026 0.000 1.067 117 M CA 1.868 57.157 55.300 -0.018 0.000 1.103 117 M CB -1.886 30.711 32.600 -0.004 0.000 1.402 117 M HN -0.004 nan 8.290 nan 0.000 0.444 118 T N -2.101 112.435 114.554 -0.031 0.000 3.086 118 T HA 0.502 4.852 4.350 -0.000 0.000 0.250 118 T C 1.872 176.550 174.700 -0.036 0.000 1.074 118 T CA 0.426 62.507 62.100 -0.031 0.000 0.988 118 T CB -0.100 68.752 68.868 -0.027 0.000 0.988 118 T HN 0.340 nan 8.240 nan 0.000 0.530 119 A N 3.825 126.618 122.820 -0.044 0.000 1.986 119 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 119 A C 2.272 179.836 177.584 -0.034 0.000 1.171 119 A CA 1.792 53.799 52.037 -0.049 0.000 0.640 119 A CB -0.751 18.216 19.000 -0.056 0.000 0.811 119 A HN 0.714 nan 8.150 nan 0.000 0.451 120 N N -0.055 118.627 118.700 -0.030 0.000 2.521 120 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 120 N C 0.058 175.553 175.510 -0.025 0.000 1.146 120 N CA 0.264 53.299 53.050 -0.025 0.000 0.893 120 N CB -0.425 38.048 38.487 -0.024 0.000 0.975 120 N HN 0.461 nan 8.380 nan 0.000 0.451 121 L N 0.969 122.177 121.223 -0.026 0.000 2.262 121 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 121 L C 0.978 177.836 176.870 -0.020 0.000 1.035 121 L CA -0.454 54.369 54.840 -0.027 0.000 0.820 121 L CB 1.436 43.477 42.059 -0.029 0.000 1.204 121 L HN -0.109 nan 8.230 nan 0.000 0.424 122 K N 1.147 121.535 120.400 -0.020 0.000 2.365 122 K HA 0.222 4.542 4.320 -0.000 0.000 0.195 122 K C 0.543 177.134 176.600 -0.014 0.000 1.079 122 K CA 0.330 56.611 56.287 -0.010 0.000 0.979 122 K CB 1.098 33.593 32.500 -0.008 0.000 0.929 122 K HN 0.681 nan 8.250 nan 0.000 0.523 123 S N -0.905 114.776 115.700 -0.032 0.000 2.661 123 S HA 0.308 4.778 4.470 -0.000 0.000 0.268 123 S C 0.392 174.944 174.600 -0.080 0.000 1.162 123 S CA -0.794 57.379 58.200 -0.045 0.000 0.817 123 S CB 0.396 63.572 63.200 -0.040 0.000 1.141 123 S HN -0.133 nan 8.310 nan 0.000 0.477 124 I N 1.126 121.633 120.570 -0.105 0.000 3.001 124 I HA -0.008 4.162 4.170 -0.000 0.000 0.268 124 I C 0.909 176.869 176.117 -0.262 0.000 1.267 124 I CA 1.156 62.327 61.300 -0.215 0.000 1.472 124 I CB -1.673 36.191 38.000 -0.227 0.000 1.089 124 I HN 0.673 nan 8.210 nan 0.000 0.468 125 D N 0.314 120.619 120.400 -0.157 0.000 2.333 125 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 125 D C 1.486 177.722 176.300 -0.107 0.000 0.984 125 D CA 0.501 54.423 54.000 -0.130 0.000 0.873 125 D CB 0.185 40.940 40.800 -0.075 0.000 0.935 125 D HN 0.163 nan 8.370 nan 0.000 0.521 126 D N 0.014 120.355 120.400 -0.098 0.000 2.323 126 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 126 D C 0.200 176.452 176.300 -0.080 0.000 0.973 126 D CA 0.259 54.217 54.000 -0.071 0.000 0.874 126 D CB 0.422 41.189 40.800 -0.054 0.000 0.930 126 D HN 0.037 nan 8.370 nan 0.000 0.521 127 V N 3.453 123.294 119.914 -0.122 0.000 2.508 127 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 127 V C -1.940 174.093 176.094 -0.102 0.000 1.041 127 V CA -1.337 60.889 62.300 -0.124 0.000 1.016 127 V CB 0.839 32.546 31.823 -0.193 0.000 0.984 127 V HN -0.053 nan 8.190 nan 0.000 0.478 128 P HA 0.050 nan 4.420 nan 0.000 0.266 128 P C 0.628 177.922 177.300 -0.010 0.000 1.193 128 P CA 0.160 63.255 63.100 -0.009 0.000 0.770 128 P CB 0.657 32.380 31.700 0.039 0.000 0.836 129 A N 2.418 125.248 122.820 0.016 0.000 1.940 129 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 129 A C 2.050 179.676 177.584 0.069 0.000 1.176 129 A CA 1.583 53.634 52.037 0.023 0.000 0.631 129 A CB -1.789 17.239 19.000 0.047 0.000 0.814 129 A HN 0.642 nan 8.150 nan 0.000 0.446 130 Y N -0.324 119.979 120.300 0.004 0.000 2.200 130 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 130 Y C 1.968 177.893 175.900 0.043 0.000 1.137 130 Y CA 1.682 59.797 58.100 0.025 0.000 1.163 130 Y CB -0.254 38.213 38.460 0.012 0.000 0.988 130 Y HN 0.243 nan 8.280 nan 0.000 0.518 131 L N 0.675 121.894 121.223 -0.006 0.000 2.109 131 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 131 L C 2.147 178.993 176.870 -0.040 0.000 1.086 131 L CA 1.714 56.519 54.840 -0.058 0.000 0.760 131 L CB -0.729 41.343 42.059 0.020 0.000 0.910 131 L HN 0.066 nan 8.230 nan 0.000 0.437 132 K N -0.736 119.648 120.400 -0.027 0.000 2.148 132 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 132 K C 1.633 178.390 176.600 0.262 0.000 1.050 132 K CA 1.560 57.872 56.287 0.042 0.000 0.942 132 K CB -0.066 32.307 32.500 -0.211 0.000 0.724 132 K HN 0.442 nan 8.250 nan 0.000 0.446 133 D N 0.209 120.665 120.400 0.094 0.000 2.249 133 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 133 D C 1.732 178.086 176.300 0.090 0.000 0.962 133 D CA 0.798 54.863 54.000 0.108 0.000 0.860 133 D CB 0.376 41.188 40.800 0.020 0.000 0.955 133 D HN 0.122 nan 8.370 nan 0.000 0.505 134 Q N -0.384 119.394 119.800 -0.036 0.000 2.269 134 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 134 Q C 2.084 178.136 176.000 0.087 0.000 0.946 134 Q CA 0.566 56.348 55.803 -0.036 0.000 0.877 134 Q CB 0.368 28.976 28.738 -0.217 0.000 0.963 134 Q HN 0.456 nan 8.270 nan 0.000 0.472 135 I N 1.259 121.930 120.570 0.169 0.000 2.406 135 I HA -0.235 3.935 4.170 -0.000 0.000 0.249 135 I C 2.346 178.704 176.117 0.403 0.000 1.122 135 I CA 1.043 62.510 61.300 0.279 0.000 1.431 135 I CB -0.117 38.126 38.000 0.404 0.000 1.087 135 I HN 0.156 nan 8.210 nan 0.000 0.424 136 K N 0.053 120.663 120.400 0.349 0.000 2.243 136 K HA -0.175 4.145 4.320 -0.000 0.000 0.201 136 K C 2.105 178.858 176.600 0.254 0.000 1.051 136 K CA 1.089 57.529 56.287 0.255 0.000 0.970 136 K CB -0.362 32.199 32.500 0.102 0.000 0.755 136 K HN 0.253 nan 8.250 nan 0.000 0.465 137 H N 0.981 120.127 119.070 0.127 0.000 2.395 137 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 137 H C 1.685 177.036 175.328 0.037 0.000 1.070 137 H CA 1.177 57.267 56.048 0.070 0.000 1.356 137 H CB -0.404 29.384 29.762 0.043 0.000 1.401 137 H HN 0.246 nan 8.280 nan 0.000 0.524 138 F N 0.487 120.211 119.950 -0.377 0.000 2.063 138 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 138 F C 1.721 177.209 175.800 -0.520 0.000 1.109 138 F CA 1.801 59.433 58.000 -0.614 0.000 1.212 138 F CB -0.988 37.557 39.000 -0.758 0.000 0.973 138 F HN 0.163 nan 8.300 nan 0.000 0.480 139 F N 0.742 120.515 119.950 -0.296 0.000 2.325 139 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 139 F C 2.400 178.120 175.800 -0.133 0.000 1.090 139 F CA 1.301 59.021 58.000 -0.467 0.000 1.392 139 F CB -0.797 38.011 39.000 -0.321 0.000 1.053 139 F HN 0.083 nan 8.300 nan 0.000 0.521 140 E N -0.101 120.157 120.200 0.097 0.000 2.150 140 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 140 E C 1.830 178.485 176.600 0.092 0.000 0.985 140 E CA 1.389 57.871 56.400 0.137 0.000 0.814 140 E CB -0.072 29.747 29.700 0.198 0.000 0.752 140 E HN 0.505 nan 8.360 nan 0.000 0.466 141 Q N -0.881 118.896 119.800 -0.039 0.000 2.281 141 Q HA -0.053 4.287 4.340 -0.000 0.000 0.215 141 Q C 1.452 177.360 176.000 -0.155 0.000 0.867 141 Q CA 0.189 55.944 55.803 -0.079 0.000 0.940 141 Q CB -0.770 27.904 28.738 -0.105 0.000 1.111 141 Q HN 0.511 nan 8.270 nan 0.000 0.513 142 Y N -0.176 119.838 120.300 -0.477 0.000 2.546 142 Y HA 0.386 4.936 4.550 -0.000 0.000 0.287 142 Y C 0.866 176.578 175.900 -0.314 0.000 1.158 142 Y CA -0.146 57.593 58.100 -0.602 0.000 1.307 142 Y CB 0.359 38.136 38.460 -1.137 0.000 1.036 142 Y HN -0.063 nan 8.280 nan 0.000 0.532 143 K N 0.376 120.525 120.400 -0.418 0.000 2.414 143 K HA 0.382 4.702 4.320 -0.000 0.000 0.204 143 K C 1.771 178.265 176.600 -0.176 0.000 1.026 143 K CA 0.365 56.418 56.287 -0.391 0.000 1.108 143 K CB 0.520 32.792 32.500 -0.380 0.000 0.855 143 K HN 0.360 nan 8.250 nan 0.000 0.517 144 A N 0.890 123.634 122.820 -0.127 0.000 2.024 144 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 144 A C 2.322 179.881 177.584 -0.042 0.000 1.164 144 A CA 2.028 54.032 52.037 -0.054 0.000 0.643 144 A CB -0.778 18.196 19.000 -0.043 0.000 0.806 144 A HN 0.280 nan 8.150 nan 0.000 0.451 145 L N -0.847 120.338 121.223 -0.063 0.000 2.446 145 L HA 0.306 4.646 4.340 -0.000 0.000 0.219 145 L C 0.850 177.698 176.870 -0.037 0.000 1.116 145 L CA 1.084 55.898 54.840 -0.042 0.000 0.844 145 L CB -0.892 41.142 42.059 -0.041 0.000 0.970 145 L HN 0.571 nan 8.230 nan 0.000 0.457 146 E N 1.357 121.527 120.200 -0.049 0.000 2.129 146 E HA 0.530 4.880 4.350 -0.000 0.000 0.268 146 E C 0.230 176.816 176.600 -0.022 0.000 0.900 146 E CA -0.260 56.112 56.400 -0.047 0.000 0.755 146 E CB 0.892 30.542 29.700 -0.084 0.000 1.117 146 E HN 0.434 nan 8.360 nan 0.000 0.410 147 K N 1.726 122.119 120.400 -0.012 0.000 2.504 147 K HA 0.192 4.512 4.320 -0.000 0.000 0.278 147 K C 1.147 177.758 176.600 0.019 0.000 1.025 147 K CA 0.636 56.927 56.287 0.006 0.000 1.093 147 K CB -0.710 31.790 32.500 0.001 0.000 0.873 147 K HN 0.931 nan 8.250 nan 0.000 0.483 148 G N 1.096 109.930 108.800 0.058 0.000 2.205 148 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 148 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 148 G C 0.282 175.264 174.900 0.137 0.000 0.980 148 G CA 0.705 45.865 45.100 0.099 0.000 0.632 148 G HN 0.793 nan 8.290 nan 0.000 0.533 149 K N 0.588 121.032 120.400 0.074 0.000 2.156 149 K HA 0.619 4.939 4.320 -0.000 0.000 0.271 149 K C 0.089 176.762 176.600 0.121 0.000 0.995 149 K CA -0.493 55.785 56.287 -0.015 0.000 0.890 149 K CB 1.126 33.559 32.500 -0.111 0.000 1.073 149 K HN 0.480 nan 8.250 nan 0.000 0.454 150 W N 0.578 121.849 121.300 -0.048 0.000 3.137 150 W HA 0.589 5.249 4.660 0.000 0.000 0.324 150 W C -1.819 174.696 176.519 -0.007 0.000 1.253 150 W CA -0.930 56.398 57.345 -0.030 0.000 1.183 150 W CB 0.115 29.566 29.460 -0.015 0.000 1.424 150 W HN 0.149 nan 8.180 nan 0.000 0.566 151 V N 2.013 122.097 119.914 0.282 0.000 2.914 151 V HA 0.542 4.662 4.120 -0.000 0.000 0.314 151 V C -0.891 175.418 176.094 0.359 0.000 1.084 151 V CA -0.865 61.566 62.300 0.219 0.000 0.963 151 V CB 2.106 34.041 31.823 0.186 0.000 1.025 151 V HN 0.485 nan 8.190 nan 0.000 0.432 152 K N 2.564 123.138 120.400 0.290 0.000 2.705 152 K HA 0.507 4.827 4.320 -0.000 0.000 0.238 152 K C -1.470 175.197 176.600 0.112 0.000 0.996 152 K CA -0.277 56.152 56.287 0.235 0.000 1.007 152 K CB 1.399 34.099 32.500 0.333 0.000 1.206 152 K HN 0.374 nan 8.250 nan 0.000 0.488 153 V N 5.097 125.048 119.914 0.061 0.000 2.470 153 V HA 0.105 4.225 4.120 -0.000 0.000 0.276 153 V C 0.849 176.916 176.094 -0.044 0.000 1.040 153 V CA -0.005 62.279 62.300 -0.028 0.000 1.008 153 V CB 1.194 32.991 31.823 -0.044 0.000 0.990 153 V HN 0.787 nan 8.190 nan 0.000 0.477 154 E N 3.127 123.277 120.200 -0.084 0.000 2.251 154 E HA 0.315 4.665 4.350 -0.000 0.000 0.194 154 E C 0.997 177.543 176.600 -0.091 0.000 0.964 154 E CA 0.978 57.344 56.400 -0.056 0.000 0.868 154 E CB 0.779 30.456 29.700 -0.039 0.000 0.828 154 E HN 0.949 nan 8.360 nan 0.000 0.481 155 G N 0.197 108.871 108.800 -0.210 0.000 2.325 155 G HA2 0.011 3.971 3.960 -0.000 0.000 0.285 155 G HA3 0.011 3.971 3.960 -0.000 0.000 0.285 155 G C -1.841 172.825 174.900 -0.390 0.000 1.303 155 G CA -0.774 44.158 45.100 -0.280 0.000 0.970 155 G HN 0.039 nan 8.290 nan 0.000 0.490 156 W N 0.576 121.885 121.300 0.015 0.000 2.438 156 W HA 0.663 5.323 4.660 -0.000 0.000 0.324 156 W C -0.067 176.453 176.519 0.001 0.000 1.119 156 W CA -0.086 57.264 57.345 0.008 0.000 1.221 156 W CB 1.645 31.112 29.460 0.012 0.000 1.253 156 W HN 0.555 nan 8.180 nan 0.000 0.555 157 D N 0.248 120.794 120.400 0.243 0.000 2.450 157 D HA 0.564 5.204 4.640 -0.000 0.000 0.238 157 D C 0.153 176.531 176.300 0.130 0.000 1.020 157 D CA -0.510 53.573 54.000 0.139 0.000 1.010 157 D CB 1.969 42.808 40.800 0.066 0.000 1.342 157 D HN 0.446 nan 8.370 nan 0.000 0.530 158 G N 0.012 108.850 108.800 0.063 0.000 2.557 158 G HA2 0.261 4.221 3.960 -0.000 0.000 0.302 158 G HA3 0.261 4.221 3.960 -0.000 0.000 0.302 158 G C 0.962 175.844 174.900 -0.030 0.000 1.311 158 G CA -0.514 44.600 45.100 0.022 0.000 1.030 158 G HN 0.564 nan 8.290 nan 0.000 0.509 159 I N -0.874 119.647 120.570 -0.081 0.000 2.493 159 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 159 I C 1.659 177.598 176.117 -0.295 0.000 1.160 159 I CA 1.074 62.239 61.300 -0.224 0.000 1.445 159 I CB 0.099 37.967 38.000 -0.220 0.000 1.086 159 I HN 0.340 nan 8.210 nan 0.000 0.433 160 D N 1.165 121.502 120.400 -0.106 0.000 2.097 160 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 160 D C 2.234 178.536 176.300 0.004 0.000 0.984 160 D CA 1.529 55.520 54.000 -0.015 0.000 0.826 160 D CB -0.081 40.731 40.800 0.019 0.000 0.973 160 D HN 0.471 nan 8.370 nan 0.000 0.460 161 A N 1.176 123.990 122.820 -0.010 0.000 1.933 161 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 161 A C 2.312 179.893 177.584 -0.004 0.000 1.175 161 A CA 2.055 54.092 52.037 0.000 0.000 0.628 161 A CB -0.583 18.419 19.000 0.004 0.000 0.814 161 A HN 0.231 nan 8.150 nan 0.000 0.444 162 A N -0.837 121.962 122.820 -0.035 0.000 1.902 162 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 162 A C 1.969 179.565 177.584 0.021 0.000 1.181 162 A CA 1.757 53.772 52.037 -0.037 0.000 0.623 162 A CB -0.965 17.988 19.000 -0.080 0.000 0.818 162 A HN 0.761 nan 8.150 nan 0.000 0.443 163 H N -1.184 117.884 119.070 -0.003 0.000 2.462 163 H HA -0.030 4.526 4.556 0.000 0.000 0.292 163 H C 2.165 177.481 175.328 -0.021 0.000 1.049 163 H CA 1.144 57.189 56.048 -0.005 0.000 1.334 163 H CB 0.183 29.961 29.762 0.026 0.000 1.404 163 H HN 0.533 nan 8.280 nan 0.000 0.544 164 K N 1.348 121.813 120.400 0.109 0.000 2.103 164 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 164 K C 1.958 178.573 176.600 0.025 0.000 1.052 164 K CA 1.444 57.761 56.287 0.050 0.000 0.945 164 K CB 0.228 32.748 32.500 0.034 0.000 0.722 164 K HN 0.119 nan 8.250 nan 0.000 0.443 165 E N 1.116 121.323 120.200 0.013 0.000 2.150 165 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 165 E C 1.779 178.363 176.600 -0.027 0.000 0.985 165 E CA 1.121 57.522 56.400 0.001 0.000 0.814 165 E CB -0.067 29.618 29.700 -0.025 0.000 0.752 165 E HN 0.433 nan 8.360 nan 0.000 0.466 166 I N -0.073 120.466 120.570 -0.052 0.000 2.353 166 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 166 I C 1.887 177.972 176.117 -0.052 0.000 1.119 166 I CA 1.327 62.561 61.300 -0.110 0.000 1.417 166 I CB -0.409 37.492 38.000 -0.165 0.000 1.078 166 I HN 0.150 nan 8.210 nan 0.000 0.421 167 T N -0.123 114.423 114.554 -0.014 0.000 2.770 167 T HA -0.090 4.260 4.350 -0.000 0.000 0.258 167 T C 1.467 176.179 174.700 0.021 0.000 1.039 167 T CA 1.028 63.129 62.100 0.002 0.000 1.143 167 T CB -0.294 68.579 68.868 0.008 0.000 0.866 167 T HN 0.227 nan 8.240 nan 0.000 0.428 168 D N 1.583 122.001 120.400 0.029 0.000 2.127 168 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 168 D C 2.408 178.751 176.300 0.072 0.000 1.000 168 D CA 1.648 55.680 54.000 0.052 0.000 0.839 168 D CB -1.096 39.748 40.800 0.073 0.000 0.955 168 D HN 0.458 nan 8.370 nan 0.000 0.446 169 G N 0.643 109.476 108.800 0.055 0.000 2.574 169 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 169 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 169 G C 1.822 176.770 174.900 0.080 0.000 1.173 169 G CA 1.505 46.636 45.100 0.050 0.000 0.772 169 G HN 0.323 nan 8.290 nan 0.000 0.585 170 V N 0.999 120.942 119.914 0.049 0.000 2.719 170 V HA 0.086 4.206 4.120 -0.000 0.000 0.252 170 V C 3.103 179.278 176.094 0.136 0.000 1.065 170 V CA 1.669 64.011 62.300 0.069 0.000 1.086 170 V CB -0.286 31.550 31.823 0.022 0.000 0.700 170 V HN 0.527 nan 8.190 nan 0.000 0.467 171 A N 0.598 123.478 122.820 0.099 0.000 1.874 171 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 171 A C 2.024 179.668 177.584 0.100 0.000 1.189 171 A CA 1.452 53.540 52.037 0.085 0.000 0.615 171 A CB -0.550 18.481 19.000 0.051 0.000 0.830 171 A HN 0.534 nan 8.150 nan 0.000 0.443 172 N N -0.825 117.943 118.700 0.115 0.000 2.364 172 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 172 N C 1.143 176.739 175.510 0.144 0.000 1.022 172 N CA 1.203 54.323 53.050 0.116 0.000 0.883 172 N CB -0.525 38.062 38.487 0.167 0.000 0.965 172 N HN 0.585 nan 8.380 nan 0.000 0.438 173 F N 1.206 121.182 119.950 0.044 0.000 2.710 173 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 173 F C 2.012 177.831 175.800 0.033 0.000 1.137 173 F CA 0.771 58.795 58.000 0.042 0.000 1.444 173 F CB 0.024 39.047 39.000 0.039 0.000 1.111 173 F HN -0.023 nan 8.300 nan 0.000 0.580 174 K N 1.190 121.649 120.400 0.098 0.000 2.054 174 K HA 0.300 4.620 4.320 -0.000 0.000 0.207 174 K C 1.620 178.196 176.600 -0.039 0.000 1.031 174 K CA 1.065 57.378 56.287 0.044 0.000 0.952 174 K CB -1.469 31.082 32.500 0.085 0.000 0.775 174 K HN 0.345 nan 8.250 nan 0.000 0.447 175 K N 0.000 120.392 120.400 -0.014 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 175 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543