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 1yqs_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPDDTGLQ AVLHTALSQG APGAMVRVDD NGTIHQLSEG VADRATGRAI DATA SEQUENCE TTTDRFRVGS VTKSFSAVVL LQLVDEGKLD LDASVNTYLP GLLPDDRITV DATA SEQUENCE RQVMSHRSGL YDYTNDMFAQ TVPGFESVRN KVFSYQDLIT LSLKHGVTNA DATA SEQUENCE PGAAYSYSNT NFVVAGMLIE KLTGHSVATE YQNRIFTPLN LTDTFYVHPD DATA SEQUENCE TVIPGTHANG YLTPDEAGGA LVDSTEQTVS WAQSAGAVIS STQDLDTFFS DATA SEQUENCE ALMSGQLMSA AQLAQMQQWT TVNSTQGYGL GLRRRDLScG ISVYGHTGTV DATA SEQUENCE QGYYTYAFAS KDGKRSVTAL ANTSNNVNVL NTMARTLESA FcGKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.889 176.870 0.032 0.000 1.165 3 L CA 0.000 54.873 54.840 0.056 0.000 0.813 3 L CB 0.000 42.111 42.059 0.086 0.000 0.961 4 P HA 0.298 nan 4.420 nan 0.000 0.269 4 P C -0.532 176.762 177.300 -0.010 0.000 1.217 4 P CA -0.358 62.747 63.100 0.008 0.000 0.783 4 P CB 0.486 32.190 31.700 0.007 0.000 0.898 5 A N 3.183 125.996 122.820 -0.011 0.000 2.477 5 A HA 0.351 4.675 4.320 0.007 0.000 0.246 5 A C -2.041 175.500 177.584 -0.071 0.000 1.078 5 A CA -0.935 51.089 52.037 -0.022 0.000 0.770 5 A CB -1.116 17.891 19.000 0.011 0.000 1.011 5 A HN 0.409 nan 8.150 nan 0.000 0.494 6 P HA 0.092 nan 4.420 nan 0.000 0.267 6 P C -0.741 176.492 177.300 -0.111 0.000 1.200 6 P CA 0.160 63.108 63.100 -0.254 0.000 0.772 6 P CB 0.472 31.788 31.700 -0.640 0.000 0.855 7 D N 1.555 121.902 120.400 -0.088 0.000 2.473 7 D HA 0.092 4.736 4.640 0.007 0.000 0.226 7 D C 0.160 176.454 176.300 -0.010 0.000 1.089 7 D CA -0.117 53.865 54.000 -0.030 0.000 0.883 7 D CB -0.073 40.707 40.800 -0.034 0.000 1.029 7 D HN 0.075 nan 8.370 nan 0.000 0.517 8 D N 1.399 121.824 120.400 0.040 0.000 2.178 8 D HA -0.102 4.541 4.640 0.007 0.000 0.202 8 D C 1.621 177.932 176.300 0.018 0.000 0.974 8 D CA 0.995 55.027 54.000 0.054 0.000 0.841 8 D CB 0.219 41.075 40.800 0.094 0.000 0.953 8 D HN 0.391 nan 8.370 nan 0.000 0.478 9 T N -0.392 114.166 114.554 0.006 0.000 2.746 9 T HA -0.088 4.266 4.350 0.007 0.000 0.267 9 T C 1.961 176.654 174.700 -0.011 0.000 1.039 9 T CA 1.461 63.557 62.100 -0.007 0.000 1.142 9 T CB -0.582 68.280 68.868 -0.011 0.000 0.866 9 T HN 0.264 nan 8.240 nan 0.000 0.444 10 G N 1.258 110.050 108.800 -0.014 0.000 2.421 10 G HA2 -0.119 3.845 3.960 0.007 0.000 0.216 10 G HA3 -0.119 3.845 3.960 0.007 0.000 0.216 10 G C 1.512 176.400 174.900 -0.020 0.000 1.171 10 G CA 0.443 45.531 45.100 -0.020 0.000 0.775 10 G HN 0.431 nan 8.290 nan 0.000 0.543 11 L N 0.046 121.258 121.223 -0.019 0.000 2.012 11 L HA -0.184 4.160 4.340 0.007 0.000 0.210 11 L C 3.003 179.874 176.870 0.002 0.000 1.073 11 L CA 1.800 56.631 54.840 -0.015 0.000 0.748 11 L CB -0.517 41.536 42.059 -0.010 0.000 0.891 11 L HN 0.353 nan 8.230 nan 0.000 0.431 12 Q N 0.088 119.891 119.800 0.005 0.000 2.096 12 Q HA -0.264 4.080 4.340 0.007 0.000 0.204 12 Q C 2.253 178.267 176.000 0.024 0.000 0.982 12 Q CA 2.042 57.850 55.803 0.009 0.000 0.850 12 Q CB -0.113 28.618 28.738 -0.012 0.000 0.901 12 Q HN 0.518 nan 8.270 nan 0.000 0.422 13 A N -0.075 122.753 122.820 0.014 0.000 1.902 13 A HA -0.129 4.195 4.320 0.007 0.000 0.217 13 A C 2.221 179.836 177.584 0.052 0.000 1.181 13 A CA 1.514 53.573 52.037 0.037 0.000 0.623 13 A CB -0.723 18.284 19.000 0.012 0.000 0.818 13 A HN 0.317 nan 8.150 nan 0.000 0.443 14 V N 0.375 120.300 119.914 0.018 0.000 2.295 14 V HA -0.280 3.844 4.120 0.007 0.000 0.246 14 V C 2.578 178.685 176.094 0.021 0.000 1.049 14 V CA 2.062 64.363 62.300 0.001 0.000 1.024 14 V CB -0.852 30.952 31.823 -0.031 0.000 0.648 14 V HN 0.585 nan 8.190 nan 0.000 0.447 15 L N -0.720 120.526 121.223 0.038 0.000 2.046 15 L HA -0.209 4.135 4.340 0.007 0.000 0.208 15 L C 2.601 179.517 176.870 0.077 0.000 1.077 15 L CA 2.041 56.910 54.840 0.049 0.000 0.747 15 L CB -0.920 41.170 42.059 0.052 0.000 0.896 15 L HN 0.408 nan 8.230 nan 0.000 0.432 16 H N 0.147 119.211 119.070 -0.009 0.000 2.387 16 H HA -0.139 4.420 4.556 0.006 0.000 0.299 16 H C 2.238 177.560 175.328 -0.010 0.000 1.090 16 H CA 2.041 58.083 56.048 -0.009 0.000 1.332 16 H CB -0.038 29.718 29.762 -0.010 0.000 1.386 16 H HN 0.123 nan 8.280 nan 0.000 0.516 17 T N -0.018 114.548 114.554 0.020 0.000 2.746 17 T HA -0.139 4.215 4.350 0.007 0.000 0.267 17 T C 2.240 176.906 174.700 -0.057 0.000 1.039 17 T CA 1.272 63.347 62.100 -0.041 0.000 1.142 17 T CB -0.667 68.198 68.868 -0.006 0.000 0.866 17 T HN 0.528 nan 8.240 nan 0.000 0.444 18 A N 1.183 123.987 122.820 -0.026 0.000 1.908 18 A HA -0.033 4.291 4.320 0.007 0.000 0.218 18 A C 2.182 179.744 177.584 -0.036 0.000 1.181 18 A CA 1.256 53.286 52.037 -0.012 0.000 0.627 18 A CB -0.804 18.206 19.000 0.017 0.000 0.818 18 A HN 0.352 nan 8.150 nan 0.000 0.445 19 L N 0.677 121.860 121.223 -0.067 0.000 2.046 19 L HA -0.169 4.175 4.340 0.007 0.000 0.208 19 L C 2.976 179.770 176.870 -0.127 0.000 1.077 19 L CA 2.347 57.130 54.840 -0.095 0.000 0.747 19 L CB -0.762 41.229 42.059 -0.113 0.000 0.896 19 L HN 0.596 nan 8.230 nan 0.000 0.432 20 S N -1.474 114.119 115.700 -0.178 0.000 2.442 20 S HA -0.207 4.267 4.470 0.007 0.000 0.236 20 S C 1.698 176.245 174.600 -0.088 0.000 1.007 20 S CA 0.954 59.061 58.200 -0.155 0.000 0.965 20 S CB -0.364 62.730 63.200 -0.177 0.000 0.773 20 S HN 0.611 nan 8.310 nan 0.000 0.504 21 Q N 0.098 119.859 119.800 -0.064 0.000 2.319 21 Q HA 0.373 4.717 4.340 0.007 0.000 0.202 21 Q C 1.191 177.175 176.000 -0.026 0.000 0.896 21 Q CA 0.319 56.102 55.803 -0.034 0.000 0.942 21 Q CB 0.656 29.383 28.738 -0.017 0.000 1.083 21 Q HN 0.769 nan 8.270 nan 0.000 0.510 22 G N 0.269 109.045 108.800 -0.039 0.000 2.227 22 G HA2 -0.152 3.812 3.960 0.007 0.000 0.168 22 G HA3 -0.152 3.812 3.960 0.007 0.000 0.168 22 G C 0.083 174.957 174.900 -0.043 0.000 1.006 22 G CA -0.290 44.785 45.100 -0.043 0.000 0.684 22 G HN 0.379 nan 8.290 nan 0.000 0.489 23 A N 0.855 123.659 122.820 -0.026 0.000 2.454 23 A HA 0.687 5.011 4.320 0.007 0.000 0.260 23 A C -0.352 177.204 177.584 -0.047 0.000 1.106 23 A CA -0.318 51.708 52.037 -0.019 0.000 0.780 23 A CB 0.658 19.667 19.000 0.015 0.000 1.044 23 A HN 0.069 nan 8.150 nan 0.000 0.498 24 P HA 0.011 nan 4.420 nan 0.000 0.217 24 P C 0.762 178.037 177.300 -0.041 0.000 1.150 24 P CA 1.724 64.762 63.100 -0.103 0.000 0.832 24 P CB 0.260 31.837 31.700 -0.206 0.000 0.787 25 G N -1.890 106.910 108.800 -0.000 0.000 2.696 25 G HA2 0.679 4.643 3.960 0.007 0.000 0.295 25 G HA3 0.679 4.643 3.960 0.007 0.000 0.295 25 G C -1.922 172.993 174.900 0.025 0.000 1.398 25 G CA -0.247 44.865 45.100 0.019 0.000 0.920 25 G HN 0.157 nan 8.290 nan 0.000 0.492 26 A N 0.428 123.264 122.820 0.028 0.000 2.547 26 A HA 0.912 5.236 4.320 0.007 0.000 0.297 26 A C -0.667 176.934 177.584 0.029 0.000 1.056 26 A CA -0.427 51.627 52.037 0.029 0.000 0.688 26 A CB 1.796 20.817 19.000 0.034 0.000 1.282 26 A HN 1.971 nan 8.150 nan 0.000 0.400 27 M N 0.452 120.065 119.600 0.021 0.000 2.682 27 M HA 0.872 5.356 4.480 0.007 0.000 0.272 27 M C -1.375 174.947 176.300 0.035 0.000 1.232 27 M CA -0.914 54.404 55.300 0.030 0.000 0.849 27 M CB 1.565 34.186 32.600 0.035 0.000 1.695 27 M HN 1.432 nan 8.290 nan 0.000 0.481 28 V N 0.346 120.291 119.914 0.051 0.000 2.969 28 V HA 0.804 4.928 4.120 0.007 0.000 0.304 28 V C -1.872 174.268 176.094 0.077 0.000 1.192 28 V CA -0.370 61.968 62.300 0.063 0.000 0.962 28 V CB 2.450 34.297 31.823 0.041 0.000 1.045 28 V HN 1.077 nan 8.190 nan 0.000 0.428 29 R N 4.444 125.002 120.500 0.096 0.000 2.561 29 R HA 0.831 5.175 4.340 0.007 0.000 0.297 29 R C -2.086 174.262 176.300 0.079 0.000 0.969 29 R CA -0.437 55.723 56.100 0.100 0.000 0.879 29 R CB 2.204 32.577 30.300 0.123 0.000 1.178 29 R HN 0.591 nan 8.270 nan 0.000 0.445 30 V N 3.418 123.367 119.914 0.059 0.000 2.459 30 V HA 0.225 4.349 4.120 0.007 0.000 0.295 30 V C -0.612 175.514 176.094 0.053 0.000 1.029 30 V CA -0.737 61.555 62.300 -0.015 0.000 0.874 30 V CB 1.639 33.353 31.823 -0.181 0.000 0.985 30 V HN 0.717 nan 8.190 nan 0.000 0.438 31 D N 3.278 123.706 120.400 0.045 0.000 2.443 31 D HA 0.194 4.838 4.640 0.007 0.000 0.221 31 D C -0.651 175.672 176.300 0.038 0.000 1.097 31 D CA -0.280 53.762 54.000 0.069 0.000 0.865 31 D CB 1.260 42.110 40.800 0.083 0.000 1.034 31 D HN 0.561 nan 8.370 nan 0.000 0.511 32 D N 3.569 123.999 120.400 0.050 0.000 2.518 32 D HA 0.114 4.758 4.640 0.007 0.000 0.230 32 D C 0.290 176.621 176.300 0.051 0.000 1.138 32 D CA -0.171 53.840 54.000 0.019 0.000 0.964 32 D CB -0.817 39.985 40.800 0.004 0.000 1.011 32 D HN 0.583 nan 8.370 nan 0.000 0.517 33 N N 3.018 121.748 118.700 0.050 0.000 2.714 33 N HA -0.290 4.454 4.740 0.007 0.000 0.252 33 N C 0.783 176.322 175.510 0.048 0.000 1.014 33 N CA 0.765 53.845 53.050 0.050 0.000 0.735 33 N CB -0.862 37.653 38.487 0.046 0.000 0.924 33 N HN 0.726 nan 8.380 nan 0.000 0.540 34 G N -1.710 107.122 108.800 0.052 0.000 2.194 34 G HA2 -0.238 3.726 3.960 0.007 0.000 0.236 34 G HA3 -0.238 3.726 3.960 0.007 0.000 0.236 34 G C 0.051 174.979 174.900 0.047 0.000 0.987 34 G CA 0.466 45.594 45.100 0.046 0.000 0.635 34 G HN 0.492 nan 8.290 nan 0.000 0.520 35 T N 2.313 116.905 114.554 0.064 0.000 2.779 35 T HA 0.641 4.995 4.350 0.007 0.000 0.280 35 T C 0.074 174.841 174.700 0.112 0.000 0.987 35 T CA -0.468 61.669 62.100 0.062 0.000 0.966 35 T CB 1.660 70.569 68.868 0.069 0.000 0.933 35 T HN 0.203 nan 8.240 nan 0.000 0.442 36 I N 3.604 124.210 120.570 0.060 0.000 2.396 36 I HA 0.305 4.479 4.170 0.007 0.000 0.292 36 I C 0.604 176.743 176.117 0.036 0.000 0.999 36 I CA -0.748 60.607 61.300 0.092 0.000 1.310 36 I CB 0.604 38.634 38.000 0.050 0.000 1.404 36 I HN 0.616 nan 8.210 nan 0.000 0.496 37 H N 5.768 124.836 119.070 -0.003 0.000 2.489 37 H HA 0.498 5.058 4.556 0.006 0.000 0.343 37 H C -0.591 174.740 175.328 0.005 0.000 1.086 37 H CA -0.726 55.317 56.048 -0.008 0.000 1.198 37 H CB 2.221 31.967 29.762 -0.027 0.000 1.490 37 H HN 0.522 nan 8.280 nan 0.000 0.504 38 Q N 2.737 122.596 119.800 0.097 0.000 2.268 38 Q HA 0.545 4.889 4.340 0.007 0.000 0.266 38 Q C -2.031 174.002 176.000 0.055 0.000 1.006 38 Q CA -0.938 54.910 55.803 0.075 0.000 0.824 38 Q CB 2.149 30.924 28.738 0.061 0.000 1.306 38 Q HN 0.356 nan 8.270 nan 0.000 0.424 39 L N 1.642 122.899 121.223 0.056 0.000 2.434 39 L HA 0.785 5.129 4.340 0.007 0.000 0.260 39 L C -0.855 176.041 176.870 0.044 0.000 0.983 39 L CA -0.227 54.639 54.840 0.043 0.000 0.820 39 L CB 2.590 44.672 42.059 0.039 0.000 1.361 39 L HN 0.946 nan 8.230 nan 0.000 0.410 40 S N 0.165 115.889 115.700 0.039 0.000 2.537 40 S HA 0.837 5.311 4.470 0.007 0.000 0.270 40 S C -1.232 173.392 174.600 0.039 0.000 1.142 40 S CA -0.828 57.397 58.200 0.041 0.000 0.870 40 S CB 2.365 65.592 63.200 0.044 0.000 1.112 40 S HN 0.636 nan 8.310 nan 0.000 0.466 41 E N 0.234 120.459 120.200 0.042 0.000 2.331 41 E HA 0.584 4.938 4.350 0.007 0.000 0.275 41 E C 0.203 176.825 176.600 0.037 0.000 0.895 41 E CA -0.020 56.409 56.400 0.048 0.000 0.753 41 E CB 1.551 31.296 29.700 0.075 0.000 1.216 41 E HN 1.517 nan 8.360 nan 0.000 0.434 42 G N 0.820 109.638 108.800 0.030 0.000 2.568 42 G HA2 -0.166 3.798 3.960 0.007 0.000 0.222 42 G HA3 -0.166 3.798 3.960 0.007 0.000 0.222 42 G C -0.733 174.176 174.900 0.014 0.000 1.321 42 G CA -0.417 44.691 45.100 0.013 0.000 0.893 42 G HN 1.151 nan 8.290 nan 0.000 0.569 43 V N -2.826 117.091 119.914 0.005 0.000 2.555 43 V HA 0.876 5.000 4.120 0.007 0.000 0.302 43 V C 1.159 177.284 176.094 0.052 0.000 1.038 43 V CA 0.405 62.713 62.300 0.013 0.000 0.887 43 V CB 0.928 32.740 31.823 -0.019 0.000 0.991 43 V HN 2.544 nan 8.190 nan 0.000 0.434 44 A N 2.301 125.163 122.820 0.071 0.000 1.930 44 A HA 0.107 4.431 4.320 0.007 0.000 0.215 44 A C 0.941 178.631 177.584 0.177 0.000 1.176 44 A CA 1.534 53.639 52.037 0.113 0.000 0.632 44 A CB -0.266 18.778 19.000 0.074 0.000 0.819 44 A HN 0.973 nan 8.150 nan 0.000 0.445 45 D N -1.115 119.363 120.400 0.130 0.000 2.542 45 D HA 0.214 4.858 4.640 0.007 0.000 0.252 45 D C 0.911 177.250 176.300 0.065 0.000 1.222 45 D CA -0.523 53.584 54.000 0.177 0.000 0.895 45 D CB 1.001 41.861 40.800 0.099 0.000 1.207 45 D HN 0.356 nan 8.370 nan 0.000 0.558 46 R N 2.742 123.221 120.500 -0.035 0.000 2.236 46 R HA 0.157 4.501 4.340 0.007 0.000 0.208 46 R C 1.115 177.354 176.300 -0.102 0.000 1.036 46 R CA 0.733 56.717 56.100 -0.194 0.000 1.001 46 R CB 0.089 30.087 30.300 -0.504 0.000 0.896 46 R HN 0.198 nan 8.270 nan 0.000 0.464 47 A N 1.546 124.353 122.820 -0.022 0.000 1.911 47 A HA -0.057 4.267 4.320 0.007 0.000 0.212 47 A C 2.217 179.803 177.584 0.003 0.000 1.189 47 A CA 1.247 53.282 52.037 -0.002 0.000 0.639 47 A CB -0.425 18.597 19.000 0.037 0.000 0.839 47 A HN 0.514 nan 8.150 nan 0.000 0.449 48 T N -4.669 109.895 114.554 0.016 0.000 3.054 48 T HA 0.369 4.723 4.350 0.007 0.000 0.259 48 T C 1.509 176.209 174.700 0.001 0.000 1.092 48 T CA 1.259 63.365 62.100 0.010 0.000 1.121 48 T CB 0.065 68.941 68.868 0.014 0.000 0.912 48 T HN 1.668 nan 8.240 nan 0.000 0.489 49 G N 1.843 110.641 108.800 -0.004 0.000 2.179 49 G HA2 -0.312 3.652 3.960 0.007 0.000 0.260 49 G HA3 -0.312 3.652 3.960 0.007 0.000 0.260 49 G C 0.171 175.071 174.900 0.000 0.000 0.977 49 G CA 0.135 45.229 45.100 -0.009 0.000 0.641 49 G HN 0.885 nan 8.290 nan 0.000 0.533 50 R N 0.931 121.435 120.500 0.007 0.000 2.502 50 R HA 0.470 4.814 4.340 0.007 0.000 0.292 50 R C 0.971 177.281 176.300 0.016 0.000 0.998 50 R CA 0.431 56.536 56.100 0.009 0.000 1.056 50 R CB 0.091 30.394 30.300 0.005 0.000 0.939 50 R HN 0.778 nan 8.270 nan 0.000 0.411 51 A N 5.473 128.303 122.820 0.016 0.000 2.462 51 A HA 0.142 4.466 4.320 0.007 0.000 0.243 51 A C 0.336 177.940 177.584 0.033 0.000 1.076 51 A CA -0.433 51.617 52.037 0.022 0.000 0.773 51 A CB 0.280 19.292 19.000 0.020 0.000 1.010 51 A HN 0.876 nan 8.150 nan 0.000 0.493 52 I N 1.547 122.142 120.570 0.041 0.000 2.638 52 I HA 0.421 4.595 4.170 0.007 0.000 0.286 52 I C 0.718 176.867 176.117 0.054 0.000 1.088 52 I CA 0.639 61.973 61.300 0.056 0.000 1.397 52 I CB 1.146 39.182 38.000 0.061 0.000 1.414 52 I HN 0.882 nan 8.210 nan 0.000 0.566 53 T N 0.566 115.161 114.554 0.068 0.000 2.883 53 T HA 0.209 4.563 4.350 0.007 0.000 0.301 53 T C 0.619 175.373 174.700 0.091 0.000 1.158 53 T CA -0.065 62.076 62.100 0.068 0.000 1.007 53 T CB 1.502 70.406 68.868 0.059 0.000 1.186 53 T HN 0.675 nan 8.240 nan 0.000 0.499 54 T N -1.590 113.017 114.554 0.088 0.000 3.098 54 T HA -0.022 4.332 4.350 0.007 0.000 0.266 54 T C 1.677 176.460 174.700 0.138 0.000 1.145 54 T CA 1.323 63.491 62.100 0.114 0.000 1.092 54 T CB -1.030 67.898 68.868 0.101 0.000 0.908 54 T HN 0.926 nan 8.240 nan 0.000 0.526 55 T N -1.586 113.038 114.554 0.118 0.000 3.107 55 T HA 0.129 4.483 4.350 0.007 0.000 0.249 55 T C 0.155 174.940 174.700 0.140 0.000 1.096 55 T CA -0.468 61.702 62.100 0.117 0.000 1.012 55 T CB -0.243 68.675 68.868 0.084 0.000 0.977 55 T HN 0.192 nan 8.240 nan 0.000 0.527 56 D N 2.658 123.160 120.400 0.170 0.000 2.425 56 D HA 0.231 4.875 4.640 0.007 0.000 0.247 56 D C 0.396 176.870 176.300 0.290 0.000 1.147 56 D CA 0.012 54.133 54.000 0.202 0.000 0.879 56 D CB 0.803 41.722 40.800 0.199 0.000 1.179 56 D HN 0.359 nan 8.370 nan 0.000 0.456 57 R N 1.450 122.083 120.500 0.223 0.000 2.679 57 R HA 0.480 4.824 4.340 0.007 0.000 0.269 57 R C -0.044 176.393 176.300 0.229 0.000 1.076 57 R CA -0.150 56.028 56.100 0.131 0.000 1.160 57 R CB 0.484 30.820 30.300 0.058 0.000 1.054 57 R HN 0.455 nan 8.270 nan 0.000 0.507 58 F N -2.728 117.180 119.950 -0.069 0.000 2.741 58 F HA 0.473 5.004 4.527 0.007 0.000 0.313 58 F C -0.981 174.545 175.800 -0.456 0.000 1.153 58 F CA -1.559 56.276 58.000 -0.276 0.000 0.931 58 F CB 1.091 40.016 39.000 -0.125 0.000 1.335 58 F HN 0.132 nan 8.300 nan 0.000 0.460 59 R N 1.480 121.553 120.500 -0.713 0.000 2.267 59 R HA 0.429 4.773 4.340 0.007 0.000 0.319 59 R C 0.775 176.993 176.300 -0.136 0.000 1.067 59 R CA -0.080 55.724 56.100 -0.494 0.000 0.936 59 R CB 1.687 31.673 30.300 -0.524 0.000 1.006 59 R HN 0.792 nan 8.270 nan 0.000 0.452 60 V N 1.111 120.958 119.914 -0.111 0.000 3.541 60 V HA 0.168 4.292 4.120 0.007 0.000 0.267 60 V C 1.161 177.321 176.094 0.109 0.000 1.213 60 V CA 0.852 63.201 62.300 0.081 0.000 1.149 60 V CB -0.834 30.978 31.823 -0.019 0.000 0.822 60 V HN 1.047 nan 8.190 nan 0.000 0.462 61 G N 1.328 110.159 108.800 0.051 0.000 2.634 61 G HA2 -0.387 3.577 3.960 0.007 0.000 0.309 61 G HA3 -0.387 3.577 3.960 0.007 0.000 0.309 61 G C 0.924 175.868 174.900 0.075 0.000 1.265 61 G CA 0.723 45.875 45.100 0.087 0.000 0.998 61 G HN 0.772 nan 8.290 nan 0.000 0.551 62 S N 0.075 115.858 115.700 0.138 0.000 2.547 62 S HA 0.054 4.528 4.470 0.007 0.000 0.235 62 S C 2.392 176.950 174.600 -0.071 0.000 0.980 62 S CA 1.184 59.452 58.200 0.114 0.000 0.941 62 S CB -0.139 63.247 63.200 0.310 0.000 0.763 62 S HN 0.724 nan 8.310 nan 0.000 0.532 63 V N 1.781 121.726 119.914 0.051 0.000 2.568 63 V HA -0.204 3.920 4.120 0.007 0.000 0.253 63 V C 2.363 178.499 176.094 0.070 0.000 1.072 63 V CA 1.900 64.249 62.300 0.081 0.000 1.084 63 V CB -1.384 30.608 31.823 0.282 0.000 0.676 63 V HN 0.517 nan 8.190 nan 0.000 0.469 64 T N -0.311 114.253 114.554 0.017 0.000 2.778 64 T HA -0.268 4.086 4.350 0.007 0.000 0.269 64 T C 1.864 176.579 174.700 0.025 0.000 1.050 64 T CA 1.554 63.661 62.100 0.013 0.000 1.137 64 T CB -0.272 68.579 68.868 -0.027 0.000 0.860 64 T HN 0.558 nan 8.240 nan 0.000 0.468 65 K N 0.963 121.245 120.400 -0.197 0.000 2.103 65 K HA -0.058 4.266 4.320 0.007 0.000 0.207 65 K C 2.693 179.209 176.600 -0.140 0.000 1.048 65 K CA 1.395 57.425 56.287 -0.428 0.000 0.930 65 K CB -0.173 31.741 32.500 -0.975 0.000 0.716 65 K HN 0.224 nan 8.250 nan 0.000 0.444 66 S N 0.705 116.387 115.700 -0.030 0.000 2.383 66 S HA -0.072 4.402 4.470 0.007 0.000 0.227 66 S C 1.682 176.376 174.600 0.156 0.000 1.026 66 S CA 1.094 59.392 58.200 0.164 0.000 0.981 66 S CB -0.262 63.153 63.200 0.359 0.000 0.818 66 S HN 0.179 nan 8.310 nan 0.000 0.472 67 F N 2.162 122.106 119.950 -0.010 0.000 2.102 67 F HA -0.096 4.435 4.527 0.006 0.000 0.298 67 F C 2.802 178.697 175.800 0.158 0.000 1.105 67 F CA 1.071 59.010 58.000 -0.102 0.000 1.239 67 F CB -0.871 37.796 39.000 -0.555 0.000 0.991 67 F HN 0.085 nan 8.300 nan 0.000 0.474 68 S N -0.025 115.929 115.700 0.423 0.000 2.368 68 S HA -0.204 4.270 4.470 0.007 0.000 0.225 68 S C 2.338 177.143 174.600 0.340 0.000 1.030 68 S CA 1.062 59.535 58.200 0.455 0.000 0.999 68 S CB -0.746 62.764 63.200 0.516 0.000 0.844 68 S HN 0.376 nan 8.310 nan 0.000 0.459 69 A N 1.063 124.111 122.820 0.379 0.000 1.902 69 A HA -0.040 4.284 4.320 0.007 0.000 0.217 69 A C 2.334 180.017 177.584 0.166 0.000 1.181 69 A CA 1.426 53.642 52.037 0.297 0.000 0.623 69 A CB -0.892 18.309 19.000 0.334 0.000 0.818 69 A HN 0.339 nan 8.150 nan 0.000 0.443 70 V N -0.285 119.726 119.914 0.162 0.000 2.332 70 V HA -0.249 3.875 4.120 0.007 0.000 0.248 70 V C 2.595 178.739 176.094 0.082 0.000 1.055 70 V CA 2.041 64.403 62.300 0.102 0.000 1.038 70 V CB -0.766 31.132 31.823 0.126 0.000 0.651 70 V HN 0.386 nan 8.190 nan 0.000 0.450 71 V N -0.247 119.735 119.914 0.113 0.000 2.287 71 V HA -0.286 3.838 4.120 0.007 0.000 0.248 71 V C 2.315 178.406 176.094 -0.006 0.000 1.053 71 V CA 2.161 64.487 62.300 0.043 0.000 1.027 71 V CB -0.580 31.255 31.823 0.020 0.000 0.646 71 V HN 0.443 nan 8.190 nan 0.000 0.447 72 L N -0.829 120.395 121.223 0.001 0.000 2.042 72 L HA -0.203 4.141 4.340 0.007 0.000 0.210 72 L C 2.389 179.233 176.870 -0.044 0.000 1.076 72 L CA 1.522 56.333 54.840 -0.049 0.000 0.749 72 L CB -0.507 41.521 42.059 -0.051 0.000 0.893 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 L N -1.011 120.205 121.223 -0.012 0.000 2.141 73 L HA -0.194 4.150 4.340 0.007 0.000 0.209 73 L C 2.659 179.511 176.870 -0.029 0.000 1.094 73 L CA 1.007 55.835 54.840 -0.021 0.000 0.763 73 L CB -0.424 41.630 42.059 -0.009 0.000 0.908 73 L HN 0.326 nan 8.230 nan 0.000 0.437 74 Q N -0.096 119.690 119.800 -0.023 0.000 2.119 74 Q HA -0.166 4.178 4.340 0.007 0.000 0.201 74 Q C 2.354 178.328 176.000 -0.043 0.000 0.972 74 Q CA 1.190 56.976 55.803 -0.028 0.000 0.847 74 Q CB -0.123 28.604 28.738 -0.019 0.000 0.903 74 Q HN 0.537 nan 8.270 nan 0.000 0.433 75 L N -0.050 121.137 121.223 -0.059 0.000 2.131 75 L HA -0.169 4.175 4.340 0.007 0.000 0.210 75 L C 2.320 179.142 176.870 -0.079 0.000 1.092 75 L CA 0.641 55.431 54.840 -0.083 0.000 0.759 75 L CB -0.505 41.480 42.059 -0.123 0.000 0.903 75 L HN 0.092 nan 8.230 nan 0.000 0.435 76 V N -0.294 119.579 119.914 -0.069 0.000 2.295 76 V HA -0.289 3.835 4.120 0.007 0.000 0.246 76 V C 2.136 178.206 176.094 -0.040 0.000 1.049 76 V CA 1.918 64.186 62.300 -0.054 0.000 1.024 76 V CB -0.513 31.283 31.823 -0.045 0.000 0.648 76 V HN 0.412 nan 8.190 nan 0.000 0.447 77 D N 0.048 120.426 120.400 -0.037 0.000 2.158 77 D HA -0.177 4.467 4.640 0.007 0.000 0.197 77 D C 2.099 178.381 176.300 -0.029 0.000 0.995 77 D CA 1.311 55.293 54.000 -0.030 0.000 0.846 77 D CB -0.164 40.619 40.800 -0.029 0.000 0.941 77 D HN 0.582 nan 8.370 nan 0.000 0.456 78 E N -0.784 119.395 120.200 -0.034 0.000 2.502 78 E HA 0.190 4.544 4.350 0.007 0.000 0.194 78 E C 1.150 177.731 176.600 -0.031 0.000 1.062 78 E CA 0.348 56.729 56.400 -0.032 0.000 0.867 78 E CB 0.356 30.034 29.700 -0.037 0.000 0.888 78 E HN 0.277 nan 8.360 nan 0.000 0.510 79 G N 1.811 110.592 108.800 -0.031 0.000 2.143 79 G HA2 -0.332 3.632 3.960 0.007 0.000 0.249 79 G HA3 -0.332 3.632 3.960 0.007 0.000 0.249 79 G C 0.782 175.666 174.900 -0.026 0.000 0.981 79 G CA 0.549 45.635 45.100 -0.022 0.000 0.665 79 G HN 0.253 nan 8.290 nan 0.000 0.528 80 K N -1.278 119.090 120.400 -0.053 0.000 2.361 80 K HA 0.502 4.826 4.320 0.007 0.000 0.194 80 K C 0.307 176.824 176.600 -0.139 0.000 1.032 80 K CA 0.274 56.514 56.287 -0.079 0.000 1.048 80 K CB 0.689 33.126 32.500 -0.105 0.000 0.842 80 K HN 0.354 nan 8.250 nan 0.000 0.526 81 L N 0.580 121.726 121.223 -0.129 0.000 2.482 81 L HA 0.367 4.711 4.340 0.007 0.000 0.263 81 L C -2.144 174.705 176.870 -0.034 0.000 0.957 81 L CA -0.568 54.153 54.840 -0.199 0.000 0.836 81 L CB 2.159 44.056 42.059 -0.271 0.000 1.324 81 L HN -0.166 nan 8.230 nan 0.000 0.406 82 D N 4.194 124.647 120.400 0.088 0.000 2.344 82 D HA 0.290 4.934 4.640 0.007 0.000 0.239 82 D C 0.944 177.293 176.300 0.083 0.000 1.064 82 D CA -0.291 53.763 54.000 0.090 0.000 0.829 82 D CB 1.596 42.467 40.800 0.119 0.000 1.129 82 D HN 0.695 nan 8.370 nan 0.000 0.506 83 L N 2.320 123.560 121.223 0.029 0.000 2.191 83 L HA -0.108 4.236 4.340 0.007 0.000 0.212 83 L C 1.148 178.035 176.870 0.029 0.000 1.103 83 L CA 0.936 55.786 54.840 0.017 0.000 0.769 83 L CB 0.040 42.097 42.059 -0.003 0.000 0.908 83 L HN 0.373 nan 8.230 nan 0.000 0.438 84 D N 0.065 120.484 120.400 0.031 0.000 2.349 84 D HA 0.162 4.806 4.640 0.007 0.000 0.214 84 D C 0.834 177.146 176.300 0.019 0.000 1.063 84 D CA 0.171 54.183 54.000 0.020 0.000 0.847 84 D CB 0.357 41.163 40.800 0.010 0.000 0.933 84 D HN 0.179 nan 8.370 nan 0.000 0.513 85 A N 0.752 123.599 122.820 0.045 0.000 2.351 85 A HA 0.275 4.599 4.320 0.007 0.000 0.257 85 A C 0.682 178.263 177.584 -0.005 0.000 1.087 85 A CA -0.234 51.802 52.037 -0.000 0.000 0.798 85 A CB 0.647 19.636 19.000 -0.018 0.000 1.033 85 A HN 0.067 nan 8.150 nan 0.000 0.488 86 S N 0.968 116.622 115.700 -0.077 0.000 2.549 86 S HA 0.130 4.604 4.470 0.007 0.000 0.286 86 S C 1.374 175.944 174.600 -0.050 0.000 1.314 86 S CA -0.198 57.965 58.200 -0.063 0.000 1.062 86 S CB 0.283 63.429 63.200 -0.091 0.000 0.865 86 S HN 0.737 nan 8.310 nan 0.000 0.498 87 V N 4.984 124.902 119.914 0.008 0.000 2.324 87 V HA -0.190 3.934 4.120 0.007 0.000 0.250 87 V C 2.171 178.274 176.094 0.015 0.000 1.060 87 V CA 2.203 64.534 62.300 0.051 0.000 1.042 87 V CB -0.887 30.944 31.823 0.013 0.000 0.650 87 V HN 0.807 nan 8.190 nan 0.000 0.450 88 N N -0.300 118.379 118.700 -0.035 0.000 2.520 88 N HA -0.099 4.645 4.740 0.007 0.000 0.185 88 N C 1.766 177.213 175.510 -0.105 0.000 1.068 88 N CA 1.311 54.332 53.050 -0.048 0.000 0.911 88 N CB -0.356 38.106 38.487 -0.042 0.000 0.961 88 N HN 0.482 nan 8.380 nan 0.000 0.446 89 T N -0.156 114.268 114.554 -0.216 0.000 2.821 89 T HA -0.078 4.276 4.350 0.007 0.000 0.267 89 T C 1.213 175.697 174.700 -0.361 0.000 1.046 89 T CA 1.077 62.963 62.100 -0.356 0.000 1.139 89 T CB -0.165 68.358 68.868 -0.575 0.000 0.871 89 T HN 0.300 nan 8.240 nan 0.000 0.454 90 Y N 0.214 120.487 120.300 -0.045 0.000 2.448 90 Y HA 0.403 4.958 4.550 0.007 0.000 0.289 90 Y C 1.000 176.869 175.900 -0.052 0.000 1.114 90 Y CA 0.047 58.115 58.100 -0.053 0.000 1.235 90 Y CB 0.151 38.571 38.460 -0.066 0.000 1.045 90 Y HN 0.063 nan 8.280 nan 0.000 0.554 91 L N 1.793 123.065 121.223 0.081 0.000 2.495 91 L HA 0.390 4.734 4.340 0.007 0.000 0.248 91 L C -2.749 174.125 176.870 0.006 0.000 1.229 91 L CA -1.873 52.987 54.840 0.034 0.000 0.942 91 L CB 1.142 43.215 42.059 0.023 0.000 1.242 91 L HN -0.237 nan 8.230 nan 0.000 0.484 92 P HA 0.076 nan 4.420 nan 0.000 0.265 92 P C 1.003 178.299 177.300 -0.008 0.000 1.193 92 P CA 0.728 63.818 63.100 -0.016 0.000 0.765 92 P CB 0.904 32.592 31.700 -0.019 0.000 0.823 93 G N 2.139 110.933 108.800 -0.010 0.000 2.155 93 G HA2 -0.325 3.639 3.960 0.007 0.000 0.257 93 G HA3 -0.325 3.639 3.960 0.007 0.000 0.257 93 G C 0.689 175.591 174.900 0.002 0.000 0.983 93 G CA 0.367 45.465 45.100 -0.004 0.000 0.676 93 G HN 0.546 nan 8.290 nan 0.000 0.528 94 L N -0.479 120.746 121.223 0.003 0.000 2.027 94 L HA 0.420 4.764 4.340 0.007 0.000 0.206 94 L C 1.469 178.346 176.870 0.013 0.000 1.074 94 L CA 1.689 56.535 54.840 0.009 0.000 0.745 94 L CB -0.044 42.019 42.059 0.007 0.000 0.898 94 L HN 0.377 nan 8.230 nan 0.000 0.433 95 L N -0.134 121.094 121.223 0.009 0.000 2.330 95 L HA 0.348 4.692 4.340 0.007 0.000 0.271 95 L C -1.361 175.516 176.870 0.011 0.000 1.013 95 L CA -1.723 53.126 54.840 0.014 0.000 0.816 95 L CB 1.002 43.068 42.059 0.011 0.000 1.287 95 L HN -0.114 nan 8.230 nan 0.000 0.435 96 P HA -0.070 nan 4.420 nan 0.000 0.226 96 P C -0.237 177.068 177.300 0.008 0.000 1.153 96 P CA 0.946 64.053 63.100 0.012 0.000 0.777 96 P CB 0.309 32.020 31.700 0.018 0.000 0.794 97 D N -0.070 120.335 120.400 0.008 0.000 2.481 97 D HA 0.096 4.740 4.640 0.007 0.000 0.246 97 D C 0.268 176.566 176.300 -0.004 0.000 1.109 97 D CA -0.417 53.585 54.000 0.004 0.000 0.845 97 D CB 0.979 41.785 40.800 0.010 0.000 1.160 97 D HN -0.337 nan 8.370 nan 0.000 0.534 98 D N 2.196 122.589 120.400 -0.011 0.000 2.309 98 D HA -0.068 4.576 4.640 0.007 0.000 0.212 98 D C 1.541 177.828 176.300 -0.021 0.000 0.968 98 D CA 0.707 54.694 54.000 -0.021 0.000 0.882 98 D CB 0.287 41.070 40.800 -0.027 0.000 0.918 98 D HN 0.420 nan 8.370 nan 0.000 0.503 99 R N -0.197 120.296 120.500 -0.011 0.000 2.275 99 R HA 0.162 4.506 4.340 0.007 0.000 0.199 99 R C 0.552 176.849 176.300 -0.005 0.000 0.989 99 R CA 0.014 56.108 56.100 -0.008 0.000 1.016 99 R CB 0.294 30.593 30.300 -0.001 0.000 0.918 99 R HN 0.178 nan 8.270 nan 0.000 0.473 100 I N 2.341 122.908 120.570 -0.004 0.000 2.517 100 I HA -0.035 4.139 4.170 0.007 0.000 0.285 100 I C 0.901 177.015 176.117 -0.006 0.000 1.106 100 I CA 0.156 61.455 61.300 -0.002 0.000 1.402 100 I CB 0.889 38.889 38.000 0.000 0.000 1.399 100 I HN 0.101 nan 8.210 nan 0.000 0.535 101 T N 2.240 116.792 114.554 -0.004 0.000 2.936 101 T HA 0.337 4.691 4.350 0.007 0.000 0.282 101 T C 1.146 175.843 174.700 -0.006 0.000 1.003 101 T CA -0.893 61.208 62.100 0.002 0.000 1.005 101 T CB 1.876 70.748 68.868 0.006 0.000 1.097 101 T HN 0.217 nan 8.240 nan 0.000 0.532 102 V N 1.093 121.013 119.914 0.010 0.000 2.332 102 V HA -0.139 3.985 4.120 0.007 0.000 0.248 102 V C 3.008 179.073 176.094 -0.048 0.000 1.055 102 V CA 2.168 64.453 62.300 -0.025 0.000 1.038 102 V CB -0.989 30.837 31.823 0.005 0.000 0.651 102 V HN 0.934 nan 8.190 nan 0.000 0.450 103 R N -0.334 120.156 120.500 -0.016 0.000 2.081 103 R HA -0.215 4.129 4.340 0.007 0.000 0.235 103 R C 2.423 178.724 176.300 0.001 0.000 1.131 103 R CA 1.883 57.980 56.100 -0.005 0.000 0.960 103 R CB -0.178 30.128 30.300 0.009 0.000 0.856 103 R HN 0.621 nan 8.270 nan 0.000 0.436 104 Q N -0.470 119.329 119.800 -0.002 0.000 2.084 104 Q HA -0.132 4.212 4.340 0.007 0.000 0.202 104 Q C 2.170 178.147 176.000 -0.039 0.000 0.978 104 Q CA 1.722 57.527 55.803 0.004 0.000 0.844 104 Q CB 0.012 28.755 28.738 0.008 0.000 0.898 104 Q HN 0.184 nan 8.270 nan 0.000 0.426 105 V N 0.849 120.710 119.914 -0.089 0.000 2.295 105 V HA -0.276 3.848 4.120 0.007 0.000 0.246 105 V C 2.101 178.023 176.094 -0.287 0.000 1.049 105 V CA 1.772 63.964 62.300 -0.181 0.000 1.024 105 V CB -0.398 31.303 31.823 -0.203 0.000 0.648 105 V HN 0.444 nan 8.190 nan 0.000 0.447 106 M N 0.411 119.879 119.600 -0.221 0.000 2.460 106 M HA -0.071 4.412 4.480 0.007 0.000 0.263 106 M C 1.751 178.143 176.300 0.154 0.000 1.071 106 M CA 1.597 56.822 55.300 -0.125 0.000 1.096 106 M CB -0.273 32.317 32.600 -0.017 0.000 1.408 106 M HN 0.540 nan 8.290 nan 0.000 0.463 107 S N -2.302 113.449 115.700 0.085 0.000 2.554 107 S HA 0.091 4.565 4.470 0.007 0.000 0.226 107 S C 0.250 174.951 174.600 0.167 0.000 0.980 107 S CA -0.493 57.866 58.200 0.266 0.000 0.939 107 S CB -0.297 63.063 63.200 0.266 0.000 0.832 107 S HN 0.508 nan 8.310 nan 0.000 0.486 108 H N 1.162 120.265 119.070 0.055 0.000 2.839 108 H HA -0.101 4.459 4.556 0.006 0.000 0.298 108 H C 0.191 175.470 175.328 -0.082 0.000 1.224 108 H CA 1.043 57.010 56.048 -0.136 0.000 1.144 108 H CB -1.691 27.803 29.762 -0.445 0.000 1.372 108 H HN 0.609 nan 8.280 nan 0.000 0.408 109 R N -0.040 120.498 120.500 0.063 0.000 2.577 109 R HA 0.118 4.462 4.340 0.007 0.000 0.344 109 R C 1.637 177.958 176.300 0.035 0.000 1.037 109 R CA 0.696 56.840 56.100 0.072 0.000 1.102 109 R CB 0.613 30.979 30.300 0.109 0.000 1.313 109 R HN 0.305 nan 8.270 nan 0.000 0.561 110 S N -0.712 114.994 115.700 0.011 0.000 2.470 110 S HA 0.067 4.541 4.470 0.007 0.000 0.225 110 S C 1.628 176.241 174.600 0.022 0.000 1.006 110 S CA 0.629 58.834 58.200 0.008 0.000 0.934 110 S CB 0.359 63.553 63.200 -0.009 0.000 0.778 110 S HN 0.440 nan 8.310 nan 0.000 0.517 111 G N 1.046 109.860 108.800 0.023 0.000 2.179 111 G HA2 -0.242 3.722 3.960 0.007 0.000 0.260 111 G HA3 -0.242 3.722 3.960 0.007 0.000 0.260 111 G C -0.004 174.930 174.900 0.058 0.000 0.977 111 G CA 0.296 45.418 45.100 0.037 0.000 0.641 111 G HN 0.558 nan 8.290 nan 0.000 0.533 112 L N 0.532 121.788 121.223 0.054 0.000 2.462 112 L HA 0.334 4.678 4.340 0.007 0.000 0.272 112 L C 1.074 178.009 176.870 0.109 0.000 1.166 112 L CA -0.974 53.921 54.840 0.093 0.000 0.880 112 L CB 0.316 42.424 42.059 0.082 0.000 1.142 112 L HN 0.251 nan 8.230 nan 0.000 0.473 113 Y N 3.307 123.622 120.300 0.026 0.000 2.610 113 Y HA -0.082 4.472 4.550 0.007 0.000 0.332 113 Y C 0.603 176.487 175.900 -0.027 0.000 1.201 113 Y CA -0.102 57.982 58.100 -0.026 0.000 1.465 113 Y CB 0.456 38.885 38.460 -0.051 0.000 1.283 113 Y HN 0.496 nan 8.280 nan 0.000 0.563 114 D N 5.765 125.766 120.400 -0.665 0.000 2.374 114 D HA -0.049 4.595 4.640 0.007 0.000 0.240 114 D C 0.522 176.431 176.300 -0.652 0.000 1.229 114 D CA -0.150 53.522 54.000 -0.547 0.000 0.895 114 D CB 0.031 40.561 40.800 -0.450 0.000 1.046 114 D HN 0.679 nan 8.370 nan 0.000 0.498 115 Y N 1.620 121.858 120.300 -0.104 0.000 2.315 115 Y HA -0.210 4.343 4.550 0.006 0.000 0.288 115 Y C 2.082 177.921 175.900 -0.101 0.000 1.154 115 Y CA 1.456 59.566 58.100 0.017 0.000 1.229 115 Y CB -1.295 37.195 38.460 0.050 0.000 0.980 115 Y HN 0.299 nan 8.280 nan 0.000 0.540 116 T N -2.363 111.793 114.554 -0.663 0.000 3.007 116 T HA -0.147 4.206 4.350 0.007 0.000 0.270 116 T C 1.345 175.868 174.700 -0.295 0.000 1.107 116 T CA 1.275 63.102 62.100 -0.455 0.000 1.118 116 T CB -0.597 68.119 68.868 -0.253 0.000 0.889 116 T HN 0.369 nan 8.240 nan 0.000 0.506 117 N N 1.922 120.467 118.700 -0.259 0.000 2.289 117 N HA -0.038 4.706 4.740 0.007 0.000 0.184 117 N C 1.378 176.858 175.510 -0.049 0.000 1.016 117 N CA 1.270 54.233 53.050 -0.146 0.000 0.872 117 N CB -0.337 38.026 38.487 -0.207 0.000 0.973 117 N HN 0.498 nan 8.380 nan 0.000 0.433 118 D N -0.069 120.323 120.400 -0.014 0.000 2.120 118 D HA 0.021 4.665 4.640 0.007 0.000 0.202 118 D C 1.914 178.154 176.300 -0.101 0.000 0.972 118 D CA 0.709 54.732 54.000 0.038 0.000 0.837 118 D CB -0.153 40.739 40.800 0.154 0.000 0.989 118 D HN 0.238 nan 8.370 nan 0.000 0.469 119 M N -0.577 118.838 119.600 -0.307 0.000 2.159 119 M HA -0.087 4.397 4.480 0.007 0.000 0.263 119 M C 0.481 176.432 176.300 -0.583 0.000 1.063 119 M CA 1.168 56.106 55.300 -0.604 0.000 1.110 119 M CB 0.035 31.872 32.600 -1.271 0.000 1.374 119 M HN -0.069 nan 8.290 nan 0.000 0.411 120 F N -0.899 119.005 119.950 -0.076 0.000 2.791 120 F HA 0.442 4.973 4.527 0.007 0.000 0.308 120 F C 1.646 177.421 175.800 -0.042 0.000 1.138 120 F CA -0.676 57.273 58.000 -0.085 0.000 1.294 120 F CB -1.369 37.533 39.000 -0.164 0.000 0.975 120 F HN -0.038 nan 8.300 nan 0.000 0.512 121 A N -0.399 122.463 122.820 0.069 0.000 1.927 121 A HA -0.179 4.145 4.320 0.007 0.000 0.220 121 A C 1.182 178.810 177.584 0.073 0.000 1.185 121 A CA 1.407 53.480 52.037 0.061 0.000 0.639 121 A CB -0.409 18.619 19.000 0.046 0.000 0.820 121 A HN 0.438 nan 8.150 nan 0.000 0.451 122 Q N -1.185 118.667 119.800 0.087 0.000 2.333 122 Q HA 0.370 4.714 4.340 0.007 0.000 0.268 122 Q C 0.345 176.415 176.000 0.116 0.000 1.007 122 Q CA -0.193 55.660 55.803 0.083 0.000 0.810 122 Q CB 1.690 30.470 28.738 0.070 0.000 1.264 122 Q HN 0.344 nan 8.270 nan 0.000 0.452 123 T N 0.860 115.465 114.554 0.084 0.000 2.643 123 T HA -0.129 4.225 4.350 0.007 0.000 0.264 123 T C 1.736 176.495 174.700 0.099 0.000 1.045 123 T CA 1.332 63.471 62.100 0.065 0.000 1.155 123 T CB 0.078 68.945 68.868 -0.002 0.000 0.863 123 T HN 0.329 nan 8.240 nan 0.000 0.420 124 V N 2.220 122.188 119.914 0.089 0.000 2.323 124 V HA -0.056 4.068 4.120 0.007 0.000 0.244 124 V C -0.598 175.601 176.094 0.175 0.000 1.041 124 V CA 1.464 63.846 62.300 0.138 0.000 1.025 124 V CB -1.489 30.390 31.823 0.093 0.000 0.656 124 V HN 0.352 nan 8.190 nan 0.000 0.451 125 P HA -0.133 nan 4.420 nan 0.000 0.216 125 P C 1.717 179.101 177.300 0.140 0.000 1.150 125 P CA 1.885 65.052 63.100 0.111 0.000 0.837 125 P CB -0.301 31.448 31.700 0.081 0.000 0.786 126 G N -0.995 107.924 108.800 0.199 0.000 2.418 126 G HA2 -0.286 3.678 3.960 0.007 0.000 0.217 126 G HA3 -0.286 3.678 3.960 0.007 0.000 0.217 126 G C 1.391 176.521 174.900 0.382 0.000 1.158 126 G CA 0.331 45.601 45.100 0.284 0.000 0.771 126 G HN 0.184 nan 8.290 nan 0.000 0.545 127 F N 1.523 121.584 119.950 0.185 0.000 2.095 127 F HA -0.064 4.466 4.527 0.006 0.000 0.298 127 F C 2.454 178.330 175.800 0.127 0.000 1.104 127 F CA 2.077 60.140 58.000 0.106 0.000 1.232 127 F CB -0.333 38.657 39.000 -0.017 0.000 0.987 127 F HN 0.295 nan 8.300 nan 0.000 0.475 128 E N -0.585 119.586 120.200 -0.050 0.000 2.204 128 E HA -0.180 4.173 4.350 0.007 0.000 0.195 128 E C 2.228 178.771 176.600 -0.096 0.000 0.990 128 E CA 1.222 57.532 56.400 -0.149 0.000 0.821 128 E CB -0.138 29.560 29.700 -0.004 0.000 0.750 128 E HN 0.432 nan 8.360 nan 0.000 0.477 129 S N -0.231 115.469 115.700 0.001 0.000 2.368 129 S HA -0.131 4.343 4.470 0.007 0.000 0.224 129 S C 2.021 176.655 174.600 0.057 0.000 1.029 129 S CA 1.276 59.496 58.200 0.033 0.000 0.988 129 S CB 0.137 63.378 63.200 0.069 0.000 0.838 129 S HN 0.432 nan 8.310 nan 0.000 0.462 130 V N 1.607 121.588 119.914 0.112 0.000 3.307 130 V HA 0.132 4.256 4.120 0.007 0.000 0.253 130 V C 2.008 178.214 176.094 0.187 0.000 1.149 130 V CA 0.719 63.178 62.300 0.265 0.000 1.112 130 V CB -0.716 31.378 31.823 0.451 0.000 0.777 130 V HN 0.467 nan 8.190 nan 0.000 0.464 131 R N 3.299 123.757 120.500 -0.070 0.000 2.120 131 R HA -0.099 4.245 4.340 0.007 0.000 0.234 131 R C 1.362 177.651 176.300 -0.019 0.000 1.123 131 R CA 2.055 58.075 56.100 -0.134 0.000 0.975 131 R CB -0.887 28.976 30.300 -0.729 0.000 0.866 131 R HN 0.710 nan 8.270 nan 0.000 0.446 132 N N 0.585 119.253 118.700 -0.053 0.000 2.275 132 N HA 0.113 4.857 4.740 0.007 0.000 0.236 132 N C -0.808 174.660 175.510 -0.070 0.000 1.154 132 N CA -0.322 52.697 53.050 -0.053 0.000 0.866 132 N CB 0.526 38.971 38.487 -0.070 0.000 1.093 132 N HN 0.157 nan 8.380 nan 0.000 0.515 133 K N 0.112 120.471 120.400 -0.067 0.000 2.098 133 K HA 0.518 4.842 4.320 0.007 0.000 0.258 133 K C -0.798 175.671 176.600 -0.219 0.000 0.973 133 K CA -0.813 55.337 56.287 -0.227 0.000 0.898 133 K CB 2.491 34.726 32.500 -0.441 0.000 1.057 133 K HN -0.175 nan 8.250 nan 0.000 0.447 134 V N 3.822 123.547 119.914 -0.315 0.000 2.378 134 V HA 0.362 4.486 4.120 0.007 0.000 0.288 134 V C -0.928 175.010 176.094 -0.260 0.000 1.016 134 V CA -0.760 61.438 62.300 -0.170 0.000 0.840 134 V CB 0.348 32.098 31.823 -0.123 0.000 0.994 134 V HN 0.533 nan 8.190 nan 0.000 0.431 135 F N 2.328 122.324 119.950 0.078 0.000 2.458 135 F HA 0.595 5.126 4.527 0.006 0.000 0.330 135 F C 0.999 176.788 175.800 -0.018 0.000 1.082 135 F CA -0.458 57.559 58.000 0.029 0.000 0.995 135 F CB 1.919 40.937 39.000 0.030 0.000 1.170 135 F HN 0.544 nan 8.300 nan 0.000 0.478 136 S N 1.366 117.159 115.700 0.156 0.000 2.614 136 S HA 0.176 4.650 4.470 0.007 0.000 0.265 136 S C 0.735 175.350 174.600 0.025 0.000 1.303 136 S CA -0.480 57.744 58.200 0.040 0.000 1.000 136 S CB 0.444 63.680 63.200 0.061 0.000 0.935 136 S HN 0.537 nan 8.310 nan 0.000 0.551 137 Y N 0.569 120.909 120.300 0.066 0.000 2.128 137 Y HA -0.138 4.416 4.550 0.006 0.000 0.284 137 Y C 2.987 178.887 175.900 -0.000 0.000 1.154 137 Y CA 1.933 60.045 58.100 0.020 0.000 1.149 137 Y CB -0.989 37.477 38.460 0.011 0.000 0.976 137 Y HN 0.746 nan 8.280 nan 0.000 0.505 138 Q N 0.695 120.601 119.800 0.176 0.000 2.135 138 Q HA -0.184 4.160 4.340 0.007 0.000 0.204 138 Q C 1.537 177.573 176.000 0.060 0.000 0.981 138 Q CA 2.049 57.911 55.803 0.098 0.000 0.856 138 Q CB -0.387 28.401 28.738 0.084 0.000 0.902 138 Q HN 0.385 nan 8.270 nan 0.000 0.425 139 D N -0.287 120.156 120.400 0.072 0.000 2.104 139 D HA -0.172 4.472 4.640 0.007 0.000 0.194 139 D C 1.861 178.132 176.300 -0.048 0.000 0.994 139 D CA 1.362 55.404 54.000 0.071 0.000 0.830 139 D CB -0.178 40.743 40.800 0.202 0.000 0.959 139 D HN 0.338 nan 8.370 nan 0.000 0.452 140 L N 0.444 121.571 121.223 -0.160 0.000 2.056 140 L HA -0.127 4.217 4.340 0.007 0.000 0.207 140 L C 2.433 179.124 176.870 -0.298 0.000 1.078 140 L CA 0.436 54.985 54.840 -0.484 0.000 0.749 140 L CB -0.266 41.439 42.059 -0.590 0.000 0.901 140 L HN 0.030 nan 8.230 nan 0.000 0.433 141 I N -0.059 120.461 120.570 -0.084 0.000 2.163 141 I HA -0.259 3.915 4.170 0.007 0.000 0.243 141 I C 2.567 178.700 176.117 0.027 0.000 1.085 141 I CA 1.713 63.019 61.300 0.010 0.000 1.347 141 I CB -1.569 36.453 38.000 0.037 0.000 1.044 141 I HN 0.264 nan 8.210 nan 0.000 0.408 142 T N 1.771 116.333 114.554 0.014 0.000 2.720 142 T HA -0.139 4.215 4.350 0.007 0.000 0.268 142 T C 2.154 176.881 174.700 0.044 0.000 1.037 142 T CA 1.161 63.279 62.100 0.030 0.000 1.144 142 T CB -0.343 68.543 68.868 0.029 0.000 0.864 142 T HN 0.239 nan 8.240 nan 0.000 0.444 143 L N 0.743 121.978 121.223 0.019 0.000 2.046 143 L HA -0.117 4.227 4.340 0.007 0.000 0.208 143 L C 2.871 179.871 176.870 0.217 0.000 1.077 143 L CA 1.218 56.106 54.840 0.079 0.000 0.747 143 L CB -0.641 41.415 42.059 -0.004 0.000 0.896 143 L HN 0.286 nan 8.230 nan 0.000 0.432 144 S N 0.258 116.101 115.700 0.238 0.000 2.370 144 S HA -0.148 4.326 4.470 0.007 0.000 0.226 144 S C 1.868 176.632 174.600 0.273 0.000 1.033 144 S CA 1.206 59.623 58.200 0.363 0.000 1.011 144 S CB -0.222 63.175 63.200 0.328 0.000 0.852 144 S HN 0.359 nan 8.310 nan 0.000 0.457 145 L N 0.761 122.081 121.223 0.160 0.000 2.610 145 L HA 0.103 4.447 4.340 0.007 0.000 0.232 145 L C 2.228 179.130 176.870 0.054 0.000 1.149 145 L CA 0.496 55.396 54.840 0.100 0.000 0.872 145 L CB -0.305 41.794 42.059 0.067 0.000 0.992 145 L HN 0.285 nan 8.230 nan 0.000 0.447 146 K N -0.828 119.602 120.400 0.050 0.000 2.360 146 K HA -0.042 4.282 4.320 0.007 0.000 0.201 146 K C 0.339 176.793 176.600 -0.243 0.000 1.046 146 K CA 0.696 56.932 56.287 -0.085 0.000 0.945 146 K CB -0.027 32.413 32.500 -0.101 0.000 0.750 146 K HN 0.424 nan 8.250 nan 0.000 0.464 147 H N -0.774 118.191 119.070 -0.174 0.000 2.573 147 H HA 0.225 4.785 4.556 0.007 0.000 0.351 147 H C 0.333 175.589 175.328 -0.119 0.000 1.163 147 H CA -0.765 55.112 56.048 -0.284 0.000 1.205 147 H CB 1.628 30.923 29.762 -0.779 0.000 1.605 147 H HN 0.091 nan 8.280 nan 0.000 0.525 148 G N 0.731 109.548 108.800 0.028 0.000 2.636 148 G HA2 0.283 4.247 3.960 0.007 0.000 0.246 148 G HA3 0.283 4.247 3.960 0.007 0.000 0.246 148 G C 0.441 175.400 174.900 0.099 0.000 1.216 148 G CA -0.417 44.713 45.100 0.050 0.000 0.854 148 G HN 0.490 nan 8.290 nan 0.000 0.572 149 V N -0.636 119.330 119.914 0.087 0.000 3.139 149 V HA 0.362 4.486 4.120 0.007 0.000 0.307 149 V C 1.378 177.530 176.094 0.097 0.000 1.095 149 V CA 0.715 63.075 62.300 0.099 0.000 1.160 149 V CB 0.910 32.775 31.823 0.069 0.000 1.003 149 V HN 0.966 nan 8.190 nan 0.000 0.489 150 T N -0.960 113.655 114.554 0.101 0.000 3.044 150 T HA 0.245 4.599 4.350 0.007 0.000 0.250 150 T C 0.405 175.141 174.700 0.061 0.000 1.081 150 T CA 0.448 62.602 62.100 0.090 0.000 1.040 150 T CB -0.802 68.118 68.868 0.087 0.000 0.962 150 T HN 1.174 nan 8.240 nan 0.000 0.506 151 N N -0.173 118.558 118.700 0.052 0.000 2.961 151 N HA 0.555 5.298 4.740 0.007 0.000 0.245 151 N C -1.153 174.382 175.510 0.041 0.000 1.404 151 N CA -0.791 52.286 53.050 0.045 0.000 0.880 151 N CB 0.847 39.360 38.487 0.043 0.000 1.461 151 N HN 0.178 nan 8.380 nan 0.000 0.510 152 A N -0.196 122.646 122.820 0.038 0.000 2.406 152 A HA 0.483 4.807 4.320 0.007 0.000 0.243 152 A C -2.226 175.378 177.584 0.033 0.000 1.082 152 A CA -0.958 51.099 52.037 0.033 0.000 0.786 152 A CB -0.616 18.402 19.000 0.030 0.000 1.029 152 A HN 0.640 nan 8.150 nan 0.000 0.495 153 P HA 0.218 nan 4.420 nan 0.000 0.261 153 P C 0.985 178.305 177.300 0.032 0.000 1.183 153 P CA 2.015 65.131 63.100 0.026 0.000 0.761 153 P CB 0.490 32.201 31.700 0.018 0.000 0.785 154 G N 3.258 112.081 108.800 0.039 0.000 2.205 154 G HA2 -0.351 3.613 3.960 0.007 0.000 0.261 154 G HA3 -0.351 3.613 3.960 0.007 0.000 0.261 154 G C 1.106 176.044 174.900 0.063 0.000 0.980 154 G CA 0.369 45.499 45.100 0.051 0.000 0.632 154 G HN 0.656 nan 8.290 nan 0.000 0.533 155 A N -0.584 122.270 122.820 0.058 0.000 2.016 155 A HA 0.750 5.074 4.320 0.007 0.000 0.217 155 A C 1.360 178.991 177.584 0.078 0.000 1.162 155 A CA 2.030 54.103 52.037 0.061 0.000 0.662 155 A CB -0.052 18.978 19.000 0.050 0.000 0.812 155 A HN 2.299 nan 8.150 nan 0.000 0.450 156 A N -2.015 120.860 122.820 0.091 0.000 2.589 156 A HA 0.513 4.837 4.320 0.007 0.000 0.296 156 A C -1.192 176.481 177.584 0.149 0.000 1.062 156 A CA -0.537 51.570 52.037 0.116 0.000 0.686 156 A CB 0.277 19.328 19.000 0.085 0.000 1.282 156 A HN 0.604 nan 8.150 nan 0.000 0.404 157 Y N 1.679 122.027 120.300 0.080 0.000 2.359 157 Y HA 0.550 5.104 4.550 0.006 0.000 0.334 157 Y C 0.388 176.330 175.900 0.070 0.000 1.058 157 Y CA 0.727 58.882 58.100 0.092 0.000 1.244 157 Y CB 0.950 39.475 38.460 0.109 0.000 1.187 157 Y HN 0.775 nan 8.280 nan 0.000 0.510 158 S N 6.822 122.177 115.700 -0.575 0.000 2.680 158 S HA 0.184 4.658 4.470 0.007 0.000 0.262 158 S C -1.588 172.669 174.600 -0.573 0.000 1.138 158 S CA -0.605 57.305 58.200 -0.484 0.000 1.072 158 S CB -0.139 62.952 63.200 -0.181 0.000 1.097 158 S HN 0.670 nan 8.310 nan 0.000 0.468 159 Y N 3.986 123.769 120.300 -0.863 0.000 2.717 159 Y HA 0.396 4.950 4.550 0.006 0.000 0.330 159 Y C 0.341 175.983 175.900 -0.430 0.000 1.217 159 Y CA 1.282 58.881 58.100 -0.836 0.000 1.506 159 Y CB 0.558 38.650 38.460 -0.613 0.000 1.268 159 Y HN 0.581 nan 8.280 nan 0.000 0.561 160 S N 5.488 120.882 115.700 -0.510 0.000 2.614 160 S HA 0.268 4.742 4.470 0.007 0.000 0.275 160 S C 0.225 174.767 174.600 -0.097 0.000 1.161 160 S CA -0.962 57.132 58.200 -0.177 0.000 0.969 160 S CB 0.645 63.803 63.200 -0.070 0.000 1.059 160 S HN 0.892 nan 8.310 nan 0.000 0.482 161 N N 2.568 121.248 118.700 -0.034 0.000 2.205 161 N HA -0.111 4.633 4.740 0.007 0.000 0.186 161 N C 1.387 177.049 175.510 0.253 0.000 1.015 161 N CA 1.829 54.955 53.050 0.127 0.000 0.862 161 N CB -0.331 38.218 38.487 0.103 0.000 0.986 161 N HN 0.692 nan 8.380 nan 0.000 0.429 162 T N 1.224 115.914 114.554 0.227 0.000 2.737 162 T HA -0.130 4.224 4.350 0.007 0.000 0.269 162 T C 1.593 176.399 174.700 0.177 0.000 1.040 162 T CA 1.277 63.575 62.100 0.330 0.000 1.142 162 T CB -0.392 68.638 68.868 0.271 0.000 0.861 162 T HN 0.436 nan 8.240 nan 0.000 0.456 163 N N 0.185 118.957 118.700 0.119 0.000 2.149 163 N HA -0.047 4.697 4.740 0.007 0.000 0.188 163 N C 1.197 176.598 175.510 -0.181 0.000 1.019 163 N CA 1.099 54.123 53.050 -0.043 0.000 0.857 163 N CB -0.215 38.220 38.487 -0.087 0.000 0.997 163 N HN 0.311 nan 8.380 nan 0.000 0.426 164 F N -0.236 119.738 119.950 0.040 0.000 2.776 164 F HA 0.142 4.673 4.527 0.006 0.000 0.300 164 F C 1.759 177.608 175.800 0.080 0.000 1.116 164 F CA -0.052 57.982 58.000 0.056 0.000 1.375 164 F CB 0.086 39.142 39.000 0.094 0.000 1.109 164 F HN -0.152 nan 8.300 nan 0.000 0.585 165 V N -0.834 119.212 119.914 0.219 0.000 2.307 165 V HA -0.252 3.871 4.120 0.007 0.000 0.245 165 V C 2.298 178.371 176.094 -0.036 0.000 1.045 165 V CA 1.591 63.995 62.300 0.174 0.000 1.024 165 V CB -0.742 31.223 31.823 0.237 0.000 0.651 165 V HN 0.129 nan 8.190 nan 0.000 0.449 166 V N 0.513 120.389 119.914 -0.064 0.000 2.324 166 V HA -0.323 3.801 4.120 0.007 0.000 0.250 166 V C 2.753 178.703 176.094 -0.241 0.000 1.060 166 V CA 2.164 64.376 62.300 -0.147 0.000 1.042 166 V CB -1.278 30.471 31.823 -0.124 0.000 0.650 166 V HN 0.572 nan 8.190 nan 0.000 0.450 167 A N 0.516 123.163 122.820 -0.288 0.000 1.892 167 A HA -0.168 4.156 4.320 0.007 0.000 0.218 167 A C 2.440 179.870 177.584 -0.258 0.000 1.188 167 A CA 2.213 54.069 52.037 -0.301 0.000 0.631 167 A CB -1.315 17.462 19.000 -0.371 0.000 0.822 167 A HN 0.553 nan 8.150 nan 0.000 0.447 168 G N -1.220 107.414 108.800 -0.277 0.000 2.408 168 G HA2 -0.209 3.755 3.960 0.007 0.000 0.217 168 G HA3 -0.209 3.755 3.960 0.007 0.000 0.217 168 G C 1.643 176.070 174.900 -0.788 0.000 1.150 168 G CA 1.126 45.951 45.100 -0.458 0.000 0.776 168 G HN 0.469 nan 8.290 nan 0.000 0.542 169 M N -0.199 118.869 119.600 -0.887 0.000 2.159 169 M HA 0.090 4.574 4.480 0.007 0.000 0.263 169 M C 2.434 178.535 176.300 -0.331 0.000 1.063 169 M CA 1.094 56.021 55.300 -0.622 0.000 1.110 169 M CB -0.123 32.236 32.600 -0.401 0.000 1.374 169 M HN 0.206 nan 8.290 nan 0.000 0.411 170 L N -0.253 120.798 121.223 -0.288 0.000 2.027 170 L HA -0.231 4.113 4.340 0.007 0.000 0.206 170 L C 2.266 178.990 176.870 -0.243 0.000 1.074 170 L CA 1.234 55.934 54.840 -0.234 0.000 0.745 170 L CB -0.586 41.330 42.059 -0.239 0.000 0.898 170 L HN 0.331 nan 8.230 nan 0.000 0.433 171 I N -0.253 120.166 120.570 -0.253 0.000 2.127 171 I HA -0.321 3.853 4.170 0.007 0.000 0.241 171 I C 2.502 178.496 176.117 -0.205 0.000 1.075 171 I CA 1.560 62.723 61.300 -0.228 0.000 1.334 171 I CB -0.342 37.513 38.000 -0.241 0.000 1.040 171 I HN 0.305 nan 8.210 nan 0.000 0.405 172 E N 0.473 120.554 120.200 -0.199 0.000 2.106 172 E HA -0.260 4.094 4.350 0.007 0.000 0.192 172 E C 2.065 178.592 176.600 -0.120 0.000 0.984 172 E CA 0.965 57.290 56.400 -0.125 0.000 0.806 172 E CB -0.055 29.621 29.700 -0.040 0.000 0.750 172 E HN 0.217 nan 8.360 nan 0.000 0.458 173 K N 1.577 121.901 120.400 -0.126 0.000 2.002 173 K HA -0.110 4.214 4.320 0.007 0.000 0.209 173 K C 1.930 178.457 176.600 -0.122 0.000 1.048 173 K CA 1.235 57.463 56.287 -0.098 0.000 0.930 173 K CB -0.390 32.065 32.500 -0.076 0.000 0.714 173 K HN 0.070 nan 8.250 nan 0.000 0.438 174 L N 0.311 121.438 121.223 -0.159 0.000 2.156 174 L HA -0.070 4.274 4.340 0.007 0.000 0.208 174 L C 2.200 178.957 176.870 -0.188 0.000 1.095 174 L CA 1.623 56.361 54.840 -0.170 0.000 0.770 174 L CB -0.639 41.282 42.059 -0.230 0.000 0.914 174 L HN 0.450 nan 8.230 nan 0.000 0.439 175 T N -4.574 109.844 114.554 -0.228 0.000 3.037 175 T HA 0.174 4.528 4.350 0.007 0.000 0.252 175 T C 1.545 175.907 174.700 -0.564 0.000 1.073 175 T CA 0.559 62.456 62.100 -0.339 0.000 1.091 175 T CB 0.536 69.238 68.868 -0.275 0.000 0.935 175 T HN 0.391 nan 8.240 nan 0.000 0.488 176 G N 1.137 109.723 108.800 -0.357 0.000 2.155 176 G HA2 -0.224 3.740 3.960 0.007 0.000 0.257 176 G HA3 -0.224 3.740 3.960 0.007 0.000 0.257 176 G C -0.084 174.685 174.900 -0.219 0.000 0.983 176 G CA 0.539 45.466 45.100 -0.287 0.000 0.676 176 G HN 0.847 nan 8.290 nan 0.000 0.528 177 H N -0.362 118.672 119.070 -0.059 0.000 2.771 177 H HA 0.668 5.228 4.556 0.008 0.000 0.367 177 H C 0.648 175.935 175.328 -0.069 0.000 1.172 177 H CA -0.493 55.519 56.048 -0.061 0.000 1.186 177 H CB 1.534 31.247 29.762 -0.081 0.000 1.790 177 H HN 0.366 nan 8.280 nan 0.000 0.556 178 S N 0.142 115.894 115.700 0.087 0.000 2.584 178 S HA -0.001 4.473 4.470 0.007 0.000 0.270 178 S C 1.624 176.153 174.600 -0.118 0.000 1.346 178 S CA -0.193 58.018 58.200 0.018 0.000 1.018 178 S CB 0.936 64.162 63.200 0.043 0.000 0.899 178 S HN 0.615 nan 8.310 nan 0.000 0.542 179 V N -0.319 119.468 119.914 -0.212 0.000 2.407 179 V HA -0.055 4.069 4.120 0.007 0.000 0.248 179 V C 2.611 178.247 176.094 -0.762 0.000 1.055 179 V CA 1.787 63.715 62.300 -0.619 0.000 1.049 179 V CB -2.073 29.306 31.823 -0.740 0.000 0.662 179 V HN 1.036 nan 8.190 nan 0.000 0.455 180 A N 0.814 123.424 122.820 -0.350 0.000 1.883 180 A HA -0.198 4.126 4.320 0.007 0.000 0.217 180 A C 2.382 179.881 177.584 -0.142 0.000 1.186 180 A CA 2.860 54.841 52.037 -0.093 0.000 0.624 180 A CB -1.461 17.672 19.000 0.221 0.000 0.822 180 A HN 0.571 nan 8.150 nan 0.000 0.444 181 T N -0.103 114.371 114.554 -0.132 0.000 2.746 181 T HA -0.120 4.234 4.350 0.007 0.000 0.267 181 T C 1.853 176.433 174.700 -0.200 0.000 1.039 181 T CA 1.544 63.559 62.100 -0.142 0.000 1.142 181 T CB -0.233 68.551 68.868 -0.139 0.000 0.866 181 T HN 0.480 nan 8.240 nan 0.000 0.444 182 E N 0.436 120.485 120.200 -0.252 0.000 2.072 182 E HA -0.068 4.286 4.350 0.007 0.000 0.191 182 E C 2.093 178.525 176.600 -0.281 0.000 0.985 182 E CA 1.067 57.321 56.400 -0.243 0.000 0.801 182 E CB -0.428 29.109 29.700 -0.271 0.000 0.750 182 E HN 0.578 nan 8.360 nan 0.000 0.452 183 Y N 1.291 121.340 120.300 -0.418 0.000 2.181 183 Y HA -0.196 4.357 4.550 0.006 0.000 0.288 183 Y C 2.659 177.967 175.900 -0.988 0.000 1.146 183 Y CA 1.253 58.904 58.100 -0.748 0.000 1.164 183 Y CB -0.928 36.876 38.460 -1.093 0.000 0.982 183 Y HN 0.091 nan 8.280 nan 0.000 0.515 184 Q N 0.646 120.105 119.800 -0.568 0.000 2.050 184 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 184 Q C 1.632 177.545 176.000 -0.144 0.000 0.980 184 Q CA 2.255 57.877 55.803 -0.302 0.000 0.840 184 Q CB -0.473 28.223 28.738 -0.071 0.000 0.898 184 Q HN 0.602 nan 8.270 nan 0.000 0.424 185 N N -1.165 117.454 118.700 -0.134 0.000 2.300 185 N HA -0.033 4.711 4.740 0.007 0.000 0.179 185 N C 1.523 177.003 175.510 -0.049 0.000 1.016 185 N CA 0.714 53.719 53.050 -0.075 0.000 0.876 185 N CB 0.066 38.501 38.487 -0.087 0.000 0.979 185 N HN 0.129 nan 8.380 nan 0.000 0.432 186 R N -0.280 120.182 120.500 -0.064 0.000 2.223 186 R HA 0.250 4.594 4.340 0.007 0.000 0.198 186 R C 1.178 177.493 176.300 0.026 0.000 0.984 186 R CA 0.562 56.651 56.100 -0.018 0.000 1.018 186 R CB 0.466 30.756 30.300 -0.017 0.000 0.945 186 R HN 0.252 nan 8.270 nan 0.000 0.479 187 I N -2.025 118.558 120.570 0.022 0.000 3.685 187 I HA 0.045 4.219 4.170 0.007 0.000 0.258 187 I C 0.983 177.252 176.117 0.254 0.000 1.135 187 I CA 0.002 61.394 61.300 0.153 0.000 1.436 187 I CB -0.100 38.043 38.000 0.237 0.000 1.670 187 I HN -0.143 nan 8.210 nan 0.000 0.424 188 F N 1.877 121.857 119.950 0.050 0.000 2.113 188 F HA -0.116 4.415 4.527 0.005 0.000 0.297 188 F C 2.727 178.513 175.800 -0.023 0.000 1.103 188 F CA 1.428 59.417 58.000 -0.018 0.000 1.248 188 F CB -1.852 37.094 39.000 -0.090 0.000 0.999 188 F HN 0.003 nan 8.300 nan 0.000 0.475 189 T N 1.272 115.927 114.554 0.167 0.000 2.701 189 T HA -0.064 4.290 4.350 0.007 0.000 0.263 189 T C -0.340 174.400 174.700 0.067 0.000 1.040 189 T CA 1.482 63.633 62.100 0.084 0.000 1.147 189 T CB -1.272 67.624 68.868 0.047 0.000 0.865 189 T HN 0.087 nan 8.240 nan 0.000 0.426 190 P HA 0.043 nan 4.420 nan 0.000 0.218 190 P C 1.149 178.483 177.300 0.057 0.000 1.148 190 P CA 0.945 64.075 63.100 0.050 0.000 0.822 190 P CB -0.184 31.541 31.700 0.042 0.000 0.784 191 L N -1.740 119.534 121.223 0.085 0.000 2.592 191 L HA 0.159 4.502 4.340 0.007 0.000 0.227 191 L C 0.637 177.542 176.870 0.060 0.000 1.127 191 L CA 0.063 54.951 54.840 0.080 0.000 0.884 191 L CB -0.940 41.192 42.059 0.123 0.000 1.065 191 L HN 0.116 nan 8.230 nan 0.000 0.457 192 N N 1.514 120.244 118.700 0.050 0.000 2.714 192 N HA -0.192 4.552 4.740 0.007 0.000 0.253 192 N C -0.245 175.260 175.510 -0.009 0.000 1.024 192 N CA -0.157 52.905 53.050 0.021 0.000 0.726 192 N CB -0.612 37.885 38.487 0.018 0.000 0.908 192 N HN 0.331 nan 8.380 nan 0.000 0.542 193 L N 2.202 123.409 121.223 -0.027 0.000 2.399 193 L HA 0.098 4.442 4.340 0.007 0.000 0.257 193 L C 2.026 178.738 176.870 -0.262 0.000 1.236 193 L CA 0.028 54.792 54.840 -0.126 0.000 1.144 193 L CB -0.019 41.946 42.059 -0.157 0.000 1.379 193 L HN 0.310 nan 8.230 nan 0.000 0.414 194 T N -4.097 110.351 114.554 -0.177 0.000 3.072 194 T HA -0.089 4.265 4.350 0.007 0.000 0.266 194 T C 0.898 175.449 174.700 -0.249 0.000 1.127 194 T CA 0.622 62.611 62.100 -0.184 0.000 1.107 194 T CB -0.023 68.809 68.868 -0.060 0.000 0.910 194 T HN 0.356 nan 8.240 nan 0.000 0.513 195 D N 1.095 121.335 120.400 -0.268 0.000 2.363 195 D HA 0.165 4.809 4.640 0.007 0.000 0.214 195 D C -0.171 175.877 176.300 -0.421 0.000 1.093 195 D CA 0.153 54.047 54.000 -0.176 0.000 0.837 195 D CB 0.661 41.418 40.800 -0.071 0.000 0.948 195 D HN 0.372 nan 8.370 nan 0.000 0.507 196 T N 0.598 114.597 114.554 -0.925 0.000 2.797 196 T HA 0.557 4.911 4.350 0.007 0.000 0.279 196 T C -0.438 173.339 174.700 -1.538 0.000 0.991 196 T CA -0.376 61.068 62.100 -1.094 0.000 0.979 196 T CB 1.059 69.234 68.868 -1.154 0.000 0.943 196 T HN -0.199 nan 8.240 nan 0.000 0.444 197 F N 1.206 120.764 119.950 -0.653 0.000 2.645 197 F HA 0.529 5.058 4.527 0.004 0.000 0.310 197 F C -0.986 174.790 175.800 -0.039 0.000 1.102 197 F CA -1.301 56.542 58.000 -0.263 0.000 0.952 197 F CB 1.772 40.672 39.000 -0.167 0.000 1.326 197 F HN 0.512 nan 8.300 nan 0.000 0.456 198 Y N 1.878 122.353 120.300 0.292 0.000 2.402 198 Y HA 0.490 5.043 4.550 0.006 0.000 0.325 198 Y C -0.144 175.877 175.900 0.202 0.000 1.009 198 Y CA -0.862 57.377 58.100 0.232 0.000 1.278 198 Y CB 1.472 40.146 38.460 0.356 0.000 1.105 198 Y HN 0.434 nan 8.280 nan 0.000 0.476 199 V N 1.465 121.338 119.914 -0.069 0.000 3.528 199 V HA 0.235 4.359 4.120 0.007 0.000 0.294 199 V C 0.426 176.452 176.094 -0.114 0.000 1.404 199 V CA 0.055 62.333 62.300 -0.037 0.000 1.065 199 V CB -1.098 30.679 31.823 -0.077 0.000 0.904 199 V HN 0.833 nan 8.190 nan 0.000 0.435 200 H N 3.950 122.800 119.070 -0.367 0.000 3.115 200 H HA 0.172 4.732 4.556 0.006 0.000 0.324 200 H C -1.361 173.910 175.328 -0.095 0.000 1.007 200 H CA 0.119 56.002 56.048 -0.274 0.000 1.385 200 H CB 1.188 30.709 29.762 -0.401 0.000 1.351 200 H HN 0.302 nan 8.280 nan 0.000 0.592 201 P HA 0.074 nan 4.420 nan 0.000 0.258 201 P C -0.468 176.659 177.300 -0.289 0.000 1.416 201 P CA -0.219 62.456 63.100 -0.709 0.000 0.927 201 P CB 0.178 31.456 31.700 -0.704 0.000 1.444 202 D N 1.292 121.568 120.400 -0.206 0.000 2.443 202 D HA -0.007 4.637 4.640 0.007 0.000 0.239 202 D C 1.314 177.540 176.300 -0.123 0.000 1.136 202 D CA 0.624 54.540 54.000 -0.140 0.000 0.879 202 D CB 1.169 41.896 40.800 -0.121 0.000 1.195 202 D HN 0.038 nan 8.370 nan 0.000 0.443 203 T N -0.499 113.999 114.554 -0.094 0.000 3.044 203 T HA 0.135 4.489 4.350 0.007 0.000 0.250 203 T C 0.905 175.553 174.700 -0.088 0.000 1.081 203 T CA -0.324 61.736 62.100 -0.066 0.000 1.040 203 T CB -0.001 68.846 68.868 -0.034 0.000 0.962 203 T HN 0.102 nan 8.240 nan 0.000 0.506 204 V N 2.540 122.385 119.914 -0.115 0.000 2.583 204 V HA 0.350 4.474 4.120 0.007 0.000 0.287 204 V C 0.320 176.269 176.094 -0.242 0.000 1.051 204 V CA -0.849 61.362 62.300 -0.149 0.000 1.010 204 V CB 1.009 32.761 31.823 -0.119 0.000 0.988 204 V HN 0.442 nan 8.190 nan 0.000 0.478 205 I N 7.008 127.353 120.570 -0.374 0.000 2.312 205 I HA 0.291 4.465 4.170 0.007 0.000 0.291 205 I C -2.141 173.737 176.117 -0.399 0.000 1.031 205 I CA -1.831 59.177 61.300 -0.487 0.000 1.293 205 I CB 1.377 38.922 38.000 -0.759 0.000 1.403 205 I HN 0.444 nan 8.210 nan 0.000 0.484 206 P HA 0.184 nan 4.420 nan 0.000 0.268 206 P C 0.425 177.600 177.300 -0.209 0.000 1.204 206 P CA 0.520 63.374 63.100 -0.409 0.000 0.768 206 P CB 0.651 31.841 31.700 -0.850 0.000 0.842 207 G N 2.521 111.286 108.800 -0.059 0.000 2.750 207 G HA2 -0.177 3.787 3.960 0.007 0.000 0.228 207 G HA3 -0.177 3.787 3.960 0.007 0.000 0.228 207 G C -0.536 174.453 174.900 0.149 0.000 1.367 207 G CA -0.588 44.533 45.100 0.034 0.000 0.871 207 G HN 0.600 nan 8.290 nan 0.000 0.560 208 T N 2.530 117.139 114.554 0.091 0.000 2.888 208 T HA 0.514 4.868 4.350 0.007 0.000 0.301 208 T C 0.402 175.176 174.700 0.124 0.000 1.001 208 T CA 1.114 63.242 62.100 0.047 0.000 1.147 208 T CB 0.146 69.029 68.868 0.025 0.000 0.931 208 T HN 1.020 nan 8.240 nan 0.000 0.541 209 H N -0.443 118.663 119.070 0.060 0.000 3.016 209 H HA 0.679 5.238 4.556 0.006 0.000 0.362 209 H C -0.888 174.521 175.328 0.136 0.000 1.233 209 H CA -1.344 54.762 56.048 0.098 0.000 1.124 209 H CB 1.146 30.947 29.762 0.065 0.000 1.850 209 H HN 0.639 nan 8.280 nan 0.000 0.549 210 A N 2.300 125.320 122.820 0.333 0.000 2.409 210 A HA 0.175 4.499 4.320 0.007 0.000 0.262 210 A C 0.001 177.817 177.584 0.387 0.000 1.113 210 A CA -0.530 51.686 52.037 0.300 0.000 0.790 210 A CB -0.327 18.870 19.000 0.329 0.000 1.046 210 A HN 0.665 nan 8.150 nan 0.000 0.496 211 N N 0.711 119.523 118.700 0.187 0.000 2.503 211 N HA 0.457 5.201 4.740 0.007 0.000 0.267 211 N C 0.331 175.599 175.510 -0.402 0.000 1.214 211 N CA 0.614 53.651 53.050 -0.022 0.000 0.959 211 N CB 1.049 39.437 38.487 -0.164 0.000 1.142 211 N HN 0.784 nan 8.380 nan 0.000 0.455 212 G N 0.208 108.551 108.800 -0.762 0.000 2.371 212 G HA2 0.514 4.478 3.960 0.007 0.000 0.326 212 G HA3 0.514 4.478 3.960 0.007 0.000 0.326 212 G C -1.425 172.813 174.900 -1.103 0.000 1.127 212 G CA -0.246 44.129 45.100 -1.210 0.000 0.885 212 G HN 0.416 nan 8.290 nan 0.000 0.477 213 Y N 1.244 121.294 120.300 -0.418 0.000 2.332 213 Y HA 0.325 4.879 4.550 0.007 0.000 0.326 213 Y C -0.100 175.614 175.900 -0.311 0.000 0.978 213 Y CA -0.928 57.002 58.100 -0.284 0.000 1.205 213 Y CB 2.058 40.400 38.460 -0.197 0.000 1.131 213 Y HN 0.460 nan 8.280 nan 0.000 0.462 214 L N 3.844 124.936 121.223 -0.219 0.000 2.319 214 L HA 0.422 4.766 4.340 0.007 0.000 0.280 214 L C 0.157 176.946 176.870 -0.135 0.000 1.099 214 L CA 0.340 55.023 54.840 -0.261 0.000 0.828 214 L CB 0.605 42.428 42.059 -0.394 0.000 1.150 214 L HN 0.578 nan 8.230 nan 0.000 0.442 215 T N 7.971 122.447 114.554 -0.130 0.000 2.794 215 T HA 0.321 4.675 4.350 0.007 0.000 0.296 215 T C -2.366 172.300 174.700 -0.057 0.000 0.949 215 T CA -0.751 61.305 62.100 -0.074 0.000 1.101 215 T CB 0.626 69.457 68.868 -0.062 0.000 0.905 215 T HN 0.529 nan 8.240 nan 0.000 0.516 216 P HA 0.223 nan 4.420 nan 0.000 0.274 216 P C 0.192 177.488 177.300 -0.006 0.000 1.246 216 P CA -0.403 62.690 63.100 -0.012 0.000 0.795 216 P CB 0.927 32.627 31.700 0.001 0.000 1.006 217 D N -0.306 120.097 120.400 0.005 0.000 2.264 217 D HA -0.081 4.563 4.640 0.007 0.000 0.208 217 D C 0.038 176.343 176.300 0.009 0.000 0.966 217 D CA 1.390 55.396 54.000 0.010 0.000 0.864 217 D CB -0.061 40.751 40.800 0.019 0.000 0.933 217 D HN 0.464 nan 8.370 nan 0.000 0.499 218 E N 0.498 120.703 120.200 0.008 0.000 2.223 218 E HA 0.413 4.767 4.350 0.007 0.000 0.282 218 E C -0.214 176.387 176.600 0.002 0.000 1.046 218 E CA -0.261 56.143 56.400 0.007 0.000 0.857 218 E CB 1.020 30.725 29.700 0.008 0.000 1.055 218 E HN 0.052 nan 8.360 nan 0.000 0.409 219 A N 2.911 125.732 122.820 0.001 0.000 2.540 219 A HA 0.396 4.720 4.320 0.007 0.000 0.239 219 A C 1.515 179.096 177.584 -0.005 0.000 1.061 219 A CA 0.617 52.652 52.037 -0.002 0.000 0.758 219 A CB -0.460 18.539 19.000 -0.001 0.000 0.991 219 A HN 0.955 nan 8.150 nan 0.000 0.502 220 G N 1.566 110.360 108.800 -0.009 0.000 2.184 220 G HA2 -0.034 3.930 3.960 0.007 0.000 0.264 220 G HA3 -0.034 3.930 3.960 0.007 0.000 0.264 220 G C 0.978 175.870 174.900 -0.013 0.000 0.975 220 G CA 0.674 45.767 45.100 -0.013 0.000 0.642 220 G HN 2.028 nan 8.290 nan 0.000 0.536 221 G N 0.220 109.014 108.800 -0.009 0.000 2.594 221 G HA2 0.635 4.599 3.960 0.007 0.000 0.243 221 G HA3 0.635 4.599 3.960 0.007 0.000 0.243 221 G C 0.672 175.565 174.900 -0.011 0.000 1.229 221 G CA 0.604 45.700 45.100 -0.006 0.000 0.843 221 G HN 1.602 nan 8.290 nan 0.000 0.578 222 A N 0.848 123.664 122.820 -0.007 0.000 2.511 222 A HA 0.417 4.741 4.320 0.007 0.000 0.242 222 A C 0.720 178.302 177.584 -0.003 0.000 1.069 222 A CA -0.233 51.798 52.037 -0.009 0.000 0.763 222 A CB 0.032 19.032 19.000 0.000 0.000 1.001 222 A HN 0.648 nan 8.150 nan 0.000 0.498 223 L N 2.154 123.370 121.223 -0.011 0.000 2.439 223 L HA 0.267 4.611 4.340 0.007 0.000 0.269 223 L C -0.185 176.723 176.870 0.065 0.000 1.179 223 L CA -0.403 54.446 54.840 0.014 0.000 0.828 223 L CB 0.664 42.719 42.059 -0.006 0.000 1.106 223 L HN 0.413 nan 8.230 nan 0.000 0.467 224 V N 1.308 121.260 119.914 0.064 0.000 2.417 224 V HA 0.133 4.257 4.120 0.007 0.000 0.291 224 V C -0.015 176.106 176.094 0.046 0.000 1.024 224 V CA -0.704 61.635 62.300 0.065 0.000 0.861 224 V CB 1.662 33.509 31.823 0.041 0.000 0.985 224 V HN 0.645 nan 8.190 nan 0.000 0.436 225 D N 3.448 123.891 120.400 0.071 0.000 2.346 225 D HA 0.051 4.695 4.640 0.007 0.000 0.260 225 D C 0.894 177.137 176.300 -0.095 0.000 1.252 225 D CA 0.274 54.215 54.000 -0.099 0.000 0.895 225 D CB 1.337 42.136 40.800 -0.003 0.000 1.097 225 D HN 0.684 nan 8.370 nan 0.000 0.489 226 S N 1.245 116.778 115.700 -0.279 0.000 2.602 226 S HA 0.034 4.508 4.470 0.007 0.000 0.240 226 S C 1.457 176.035 174.600 -0.036 0.000 0.992 226 S CA -0.442 57.603 58.200 -0.258 0.000 0.971 226 S CB 0.409 63.086 63.200 -0.871 0.000 0.855 226 S HN 0.355 nan 8.310 nan 0.000 0.481 227 T N 2.743 117.264 114.554 -0.055 0.000 2.635 227 T HA -0.098 4.256 4.350 0.007 0.000 0.267 227 T C 0.458 175.238 174.700 0.134 0.000 1.040 227 T CA 1.405 63.551 62.100 0.076 0.000 1.156 227 T CB -0.279 68.621 68.868 0.053 0.000 0.863 227 T HN 0.591 nan 8.240 nan 0.000 0.430 228 E N 2.164 122.441 120.200 0.128 0.000 2.081 228 E HA 0.391 4.745 4.350 0.007 0.000 0.276 228 E C -0.228 176.460 176.600 0.147 0.000 0.950 228 E CA -0.432 56.022 56.400 0.091 0.000 0.776 228 E CB 0.808 30.538 29.700 0.050 0.000 1.094 228 E HN 0.553 nan 8.360 nan 0.000 0.402 229 Q N 0.081 119.964 119.800 0.138 0.000 2.575 229 Q HA 0.289 4.633 4.340 0.007 0.000 0.290 229 Q C 0.323 176.385 176.000 0.103 0.000 0.963 229 Q CA -0.802 55.099 55.803 0.164 0.000 0.783 229 Q CB 0.861 29.816 28.738 0.361 0.000 1.467 229 Q HN 0.320 nan 8.270 nan 0.000 0.402 230 T N -2.603 112.016 114.554 0.108 0.000 2.951 230 T HA -0.009 4.345 4.350 0.007 0.000 0.268 230 T C 1.141 175.912 174.700 0.118 0.000 1.073 230 T CA 0.962 63.103 62.100 0.069 0.000 1.134 230 T CB -0.496 68.409 68.868 0.061 0.000 0.884 230 T HN 1.066 nan 8.240 nan 0.000 0.479 231 V N 0.913 120.917 119.914 0.150 0.000 4.112 231 V HA -0.266 3.858 4.120 0.007 0.000 0.233 231 V C 1.801 177.828 176.094 -0.112 0.000 0.458 231 V CA 0.805 63.055 62.300 -0.083 0.000 0.909 231 V CB -3.333 28.381 31.823 -0.182 0.000 0.963 231 V HN 0.639 nan 8.190 nan 0.000 1.260 232 S N 0.581 116.422 115.700 0.235 0.000 2.453 232 S HA -0.101 4.373 4.470 0.007 0.000 0.231 232 S C 1.537 176.338 174.600 0.335 0.000 1.005 232 S CA 1.281 59.698 58.200 0.362 0.000 0.949 232 S CB -0.182 63.355 63.200 0.561 0.000 0.774 232 S HN 1.004 nan 8.310 nan 0.000 0.510 233 W N 0.805 122.341 121.300 0.393 0.000 2.525 233 W HA 0.171 4.836 4.660 0.007 0.000 0.259 233 W C 1.364 178.045 176.519 0.270 0.000 1.253 233 W CA 0.827 58.298 57.345 0.210 0.000 1.262 233 W CB -0.793 28.870 29.460 0.338 0.000 1.122 233 W HN 0.395 nan 8.180 nan 0.000 0.607 234 A N -0.050 122.538 122.820 -0.386 0.000 1.988 234 A HA 0.092 4.416 4.320 0.007 0.000 0.198 234 A C 1.442 178.977 177.584 -0.082 0.000 1.507 234 A CA 0.914 52.758 52.037 -0.322 0.000 0.901 234 A CB -0.172 18.274 19.000 -0.922 0.000 1.007 234 A HN 0.208 nan 8.150 nan 0.000 0.502 235 Q N -0.763 118.940 119.800 -0.161 0.000 2.015 235 Q HA -0.317 4.027 4.340 0.007 0.000 0.393 235 Q C 1.439 177.610 176.000 0.284 0.000 0.701 235 Q CA 2.042 57.847 55.803 0.003 0.000 0.921 235 Q CB -1.516 27.156 28.738 -0.111 0.000 2.909 235 Q HN 0.881 nan 8.270 nan 0.000 0.814 236 S N 0.046 115.959 115.700 0.356 0.000 2.595 236 S HA 0.204 4.678 4.470 0.007 0.000 0.235 236 S C 1.379 176.175 174.600 0.325 0.000 0.974 236 S CA 0.815 59.228 58.200 0.355 0.000 0.942 236 S CB 0.195 63.562 63.200 0.277 0.000 0.766 236 S HN 0.622 nan 8.310 nan 0.000 0.536 237 A N 0.667 123.647 122.820 0.266 0.000 2.195 237 A HA 0.654 4.978 4.320 0.007 0.000 0.210 237 A C 1.646 179.284 177.584 0.089 0.000 1.165 237 A CA 0.432 52.604 52.037 0.224 0.000 0.806 237 A CB -0.138 19.031 19.000 0.281 0.000 0.847 237 A HN 0.772 nan 8.150 nan 0.000 0.482 238 G N -2.519 106.295 108.800 0.023 0.000 4.163 238 G HA2 0.355 4.319 3.960 0.007 0.000 0.210 238 G HA3 0.355 4.319 3.960 0.007 0.000 0.210 238 G C 0.621 175.452 174.900 -0.115 0.000 1.036 238 G CA 0.722 45.779 45.100 -0.073 0.000 0.844 238 G HN 0.730 nan 8.290 nan 0.000 0.428 239 A N 0.400 123.189 122.820 -0.052 0.000 2.387 239 A HA 0.662 4.986 4.320 0.007 0.000 0.234 239 A C 0.764 178.250 177.584 -0.163 0.000 1.253 239 A CA -0.015 51.926 52.037 -0.160 0.000 0.894 239 A CB 0.241 19.063 19.000 -0.297 0.000 0.963 239 A HN 0.287 nan 8.150 nan 0.000 0.508 240 V N 1.070 120.922 119.914 -0.103 0.000 2.740 240 V HA 0.130 4.254 4.120 0.007 0.000 0.303 240 V C 0.155 176.069 176.094 -0.300 0.000 1.054 240 V CA 0.466 62.630 62.300 -0.227 0.000 1.106 240 V CB 1.033 32.522 31.823 -0.556 0.000 0.957 240 V HN 0.408 nan 8.190 nan 0.000 0.486 241 I N 3.702 124.090 120.570 -0.304 0.000 2.412 241 I HA 0.574 4.748 4.170 0.007 0.000 0.296 241 I C 0.274 176.135 176.117 -0.428 0.000 0.987 241 I CA 0.489 61.593 61.300 -0.328 0.000 1.180 241 I CB 1.799 39.691 38.000 -0.181 0.000 1.340 241 I HN 0.729 nan 8.210 nan 0.000 0.455 242 S N 2.925 118.274 115.700 -0.585 0.000 2.873 242 S HA 0.728 5.202 4.470 0.007 0.000 0.303 242 S C -1.167 173.029 174.600 -0.675 0.000 1.222 242 S CA -0.339 57.522 58.200 -0.565 0.000 0.923 242 S CB 1.532 64.427 63.200 -0.508 0.000 1.286 242 S HN 0.736 nan 8.310 nan 0.000 0.571 243 S N -0.364 115.093 115.700 -0.404 0.000 2.661 243 S HA 0.491 4.965 4.470 0.007 0.000 0.285 243 S C 1.055 175.734 174.600 0.132 0.000 1.138 243 S CA 0.285 58.417 58.200 -0.113 0.000 0.855 243 S CB 0.646 63.854 63.200 0.013 0.000 1.136 243 S HN 1.096 nan 8.310 nan 0.000 0.484 244 T N -1.408 113.367 114.554 0.368 0.000 2.746 244 T HA -0.221 4.133 4.350 0.007 0.000 0.267 244 T C 1.694 176.522 174.700 0.213 0.000 1.039 244 T CA 1.690 63.988 62.100 0.329 0.000 1.142 244 T CB -0.820 68.218 68.868 0.283 0.000 0.866 244 T HN 0.709 nan 8.240 nan 0.000 0.444 245 Q N 0.845 120.737 119.800 0.155 0.000 2.050 245 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 245 Q C 1.809 177.875 176.000 0.109 0.000 0.980 245 Q CA 2.024 57.898 55.803 0.118 0.000 0.840 245 Q CB -0.233 28.556 28.738 0.085 0.000 0.898 245 Q HN 0.499 nan 8.270 nan 0.000 0.424 246 D N 0.199 120.642 120.400 0.072 0.000 2.149 246 D HA -0.089 4.555 4.640 0.007 0.000 0.201 246 D C 1.912 178.290 176.300 0.130 0.000 0.972 246 D CA 0.780 54.809 54.000 0.048 0.000 0.835 246 D CB -0.058 40.700 40.800 -0.070 0.000 0.966 246 D HN 0.292 nan 8.370 nan 0.000 0.476 247 L N 0.605 121.936 121.223 0.180 0.000 2.093 247 L HA -0.141 4.203 4.340 0.007 0.000 0.208 247 L C 1.830 178.931 176.870 0.386 0.000 1.085 247 L CA 0.890 55.922 54.840 0.321 0.000 0.755 247 L CB -0.264 42.037 42.059 0.403 0.000 0.904 247 L HN -0.069 nan 8.230 nan 0.000 0.435 248 D N -0.310 120.268 120.400 0.296 0.000 2.097 248 D HA -0.155 4.489 4.640 0.007 0.000 0.195 248 D C 2.173 178.597 176.300 0.207 0.000 0.989 248 D CA 1.642 55.799 54.000 0.262 0.000 0.827 248 D CB -0.233 40.683 40.800 0.193 0.000 0.966 248 D HN 0.187 nan 8.370 nan 0.000 0.456 249 T N 0.555 115.207 114.554 0.163 0.000 2.684 249 T HA -0.180 4.174 4.350 0.007 0.000 0.267 249 T C 1.709 176.470 174.700 0.101 0.000 1.036 249 T CA 0.961 63.131 62.100 0.117 0.000 1.148 249 T CB -0.515 68.412 68.868 0.099 0.000 0.863 249 T HN 0.129 nan 8.240 nan 0.000 0.436 250 F N 1.238 121.150 119.950 -0.063 0.000 2.069 250 F HA -0.061 4.470 4.527 0.006 0.000 0.298 250 F C 1.746 177.361 175.800 -0.308 0.000 1.113 250 F CA 1.188 59.034 58.000 -0.257 0.000 1.214 250 F CB -0.605 38.121 39.000 -0.456 0.000 0.978 250 F HN 0.095 nan 8.300 nan 0.000 0.474 251 F N 0.244 120.102 119.950 -0.152 0.000 2.259 251 F HA -0.099 4.432 4.527 0.007 0.000 0.298 251 F C 2.682 178.390 175.800 -0.153 0.000 1.088 251 F CA 1.365 59.211 58.000 -0.258 0.000 1.358 251 F CB -1.183 37.792 39.000 -0.043 0.000 1.040 251 F HN -0.085 nan 8.300 nan 0.000 0.505 252 S N -0.050 115.706 115.700 0.093 0.000 2.368 252 S HA -0.170 4.304 4.470 0.007 0.000 0.225 252 S C 2.400 176.985 174.600 -0.025 0.000 1.030 252 S CA 1.059 59.296 58.200 0.061 0.000 0.999 252 S CB -0.644 62.605 63.200 0.081 0.000 0.844 252 S HN 0.362 nan 8.310 nan 0.000 0.459 253 A N 1.280 124.047 122.820 -0.088 0.000 1.933 253 A HA -0.040 4.284 4.320 0.007 0.000 0.218 253 A C 2.102 179.577 177.584 -0.182 0.000 1.175 253 A CA 1.303 53.272 52.037 -0.114 0.000 0.628 253 A CB -0.694 18.242 19.000 -0.107 0.000 0.814 253 A HN 0.416 nan 8.150 nan 0.000 0.444 254 L N -0.924 120.102 121.223 -0.328 0.000 1.970 254 L HA -0.161 4.183 4.340 0.007 0.000 0.212 254 L C 2.308 179.084 176.870 -0.157 0.000 1.071 254 L CA 2.233 56.881 54.840 -0.319 0.000 0.751 254 L CB -0.479 41.273 42.059 -0.511 0.000 0.889 254 L HN 0.291 nan 8.230 nan 0.000 0.432 255 M N -0.591 118.953 119.600 -0.094 0.000 2.319 255 M HA -0.035 4.449 4.480 0.007 0.000 0.265 255 M C 2.298 178.560 176.300 -0.063 0.000 1.068 255 M CA 1.516 56.777 55.300 -0.065 0.000 1.118 255 M CB -1.637 30.957 32.600 -0.011 0.000 1.395 255 M HN 0.618 nan 8.290 nan 0.000 0.435 256 S N -0.897 114.774 115.700 -0.048 0.000 2.603 256 S HA 0.302 4.776 4.470 0.007 0.000 0.220 256 S C 1.420 175.994 174.600 -0.044 0.000 0.967 256 S CA 0.519 58.699 58.200 -0.034 0.000 0.920 256 S CB -0.407 62.784 63.200 -0.015 0.000 0.773 256 S HN 0.653 nan 8.310 nan 0.000 0.529 257 G N 0.876 109.638 108.800 -0.063 0.000 2.134 257 G HA2 -0.224 3.740 3.960 0.007 0.000 0.209 257 G HA3 -0.224 3.740 3.960 0.007 0.000 0.209 257 G C 0.463 175.330 174.900 -0.055 0.000 0.993 257 G CA 0.220 45.284 45.100 -0.059 0.000 0.669 257 G HN 0.555 nan 8.290 nan 0.000 0.519 258 Q N -0.834 118.928 119.800 -0.062 0.000 2.392 258 Q HA 0.416 4.760 4.340 0.007 0.000 0.203 258 Q C 2.183 178.152 176.000 -0.050 0.000 0.917 258 Q CA 0.386 56.160 55.803 -0.048 0.000 0.939 258 Q CB 0.318 29.032 28.738 -0.041 0.000 1.063 258 Q HN 0.611 nan 8.270 nan 0.000 0.516 259 L N 0.178 121.358 121.223 -0.072 0.000 2.766 259 L HA 0.354 4.698 4.340 0.007 0.000 0.242 259 L C 0.341 177.184 176.870 -0.045 0.000 1.136 259 L CA -0.044 54.759 54.840 -0.061 0.000 0.933 259 L CB 0.428 42.423 42.059 -0.107 0.000 1.241 259 L HN 0.230 nan 8.230 nan 0.000 0.522 260 M N -3.149 116.423 119.600 -0.048 0.000 3.069 260 M HA 0.352 4.836 4.480 0.007 0.000 0.274 260 M C -0.680 175.596 176.300 -0.041 0.000 1.146 260 M CA -0.778 54.498 55.300 -0.040 0.000 0.807 260 M CB 1.471 34.045 32.600 -0.043 0.000 1.621 260 M HN -0.125 nan 8.290 nan 0.000 0.521 261 S N 0.885 116.563 115.700 -0.037 0.000 2.584 261 S HA 0.543 5.017 4.470 0.007 0.000 0.270 261 S C 1.114 175.688 174.600 -0.043 0.000 1.346 261 S CA 0.009 58.187 58.200 -0.036 0.000 1.018 261 S CB 1.155 64.336 63.200 -0.032 0.000 0.899 261 S HN 1.105 nan 8.310 nan 0.000 0.542 262 A N 2.286 125.082 122.820 -0.040 0.000 1.908 262 A HA 0.069 4.393 4.320 0.007 0.000 0.218 262 A C 2.444 179.998 177.584 -0.050 0.000 1.181 262 A CA 2.016 54.026 52.037 -0.046 0.000 0.627 262 A CB -1.740 17.237 19.000 -0.038 0.000 0.818 262 A HN 1.411 nan 8.150 nan 0.000 0.445 263 A N -1.397 121.397 122.820 -0.043 0.000 1.883 263 A HA -0.196 4.128 4.320 0.007 0.000 0.217 263 A C 2.115 179.667 177.584 -0.052 0.000 1.186 263 A CA 2.034 54.045 52.037 -0.044 0.000 0.624 263 A CB -0.470 18.510 19.000 -0.035 0.000 0.822 263 A HN 0.463 nan 8.150 nan 0.000 0.444 264 Q N -1.147 118.623 119.800 -0.050 0.000 2.172 264 Q HA 0.004 4.348 4.340 0.007 0.000 0.200 264 Q C 1.942 177.900 176.000 -0.069 0.000 0.964 264 Q CA 0.975 56.746 55.803 -0.053 0.000 0.855 264 Q CB -0.500 28.212 28.738 -0.043 0.000 0.918 264 Q HN 0.572 nan 8.270 nan 0.000 0.444 265 L N 0.079 121.258 121.223 -0.074 0.000 2.083 265 L HA -0.080 4.264 4.340 0.007 0.000 0.209 265 L C 1.867 178.663 176.870 -0.123 0.000 1.083 265 L CA 1.958 56.741 54.840 -0.094 0.000 0.752 265 L CB -0.846 41.158 42.059 -0.091 0.000 0.899 265 L HN 0.169 nan 8.230 nan 0.000 0.433 266 A N -1.265 121.490 122.820 -0.110 0.000 1.902 266 A HA -0.210 4.114 4.320 0.007 0.000 0.217 266 A C 2.129 179.618 177.584 -0.159 0.000 1.181 266 A CA 1.520 53.480 52.037 -0.128 0.000 0.623 266 A CB -0.489 18.457 19.000 -0.090 0.000 0.818 266 A HN 0.570 nan 8.150 nan 0.000 0.443 267 Q N -0.935 118.792 119.800 -0.123 0.000 2.084 267 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 267 Q C 2.092 177.993 176.000 -0.164 0.000 0.978 267 Q CA 1.602 57.333 55.803 -0.120 0.000 0.844 267 Q CB -0.535 28.159 28.738 -0.073 0.000 0.898 267 Q HN 0.800 nan 8.270 nan 0.000 0.426 268 M N 0.371 119.876 119.600 -0.159 0.000 2.202 268 M HA -0.185 4.299 4.480 0.007 0.000 0.262 268 M C 0.930 176.998 176.300 -0.388 0.000 1.063 268 M CA 1.460 56.657 55.300 -0.172 0.000 1.097 268 M CB 0.175 32.713 32.600 -0.103 0.000 1.382 268 M HN 0.138 nan 8.290 nan 0.000 0.413 269 Q N -0.007 119.470 119.800 -0.539 0.000 2.201 269 Q HA 0.111 4.455 4.340 0.007 0.000 0.217 269 Q C -0.525 174.704 176.000 -1.286 0.000 0.860 269 Q CA -0.137 55.008 55.803 -1.096 0.000 0.984 269 Q CB 0.340 28.746 28.738 -0.553 0.000 1.095 269 Q HN 0.541 nan 8.270 nan 0.000 0.477 270 Q N 0.618 119.977 119.800 -0.734 0.000 2.344 270 Q HA 0.065 4.409 4.340 0.007 0.000 0.253 270 Q C -1.139 174.631 176.000 -0.383 0.000 1.050 270 Q CA -0.081 55.447 55.803 -0.458 0.000 0.912 270 Q CB 0.327 28.943 28.738 -0.204 0.000 1.258 270 Q HN 0.239 nan 8.270 nan 0.000 0.443 271 W N 2.107 123.448 121.300 0.069 0.000 2.311 271 W HA 0.172 4.835 4.660 0.006 0.000 0.310 271 W C 0.328 176.894 176.519 0.079 0.000 1.274 271 W CA -0.658 56.733 57.345 0.076 0.000 1.215 271 W CB 0.898 30.390 29.460 0.054 0.000 1.227 271 W HN 0.278 nan 8.180 nan 0.000 0.523 272 T N 2.919 117.682 114.554 0.349 0.000 2.780 272 T HA 0.146 4.500 4.350 0.007 0.000 0.294 272 T C 0.324 175.121 174.700 0.161 0.000 0.949 272 T CA -0.471 61.776 62.100 0.246 0.000 1.074 272 T CB 0.528 69.568 68.868 0.287 0.000 0.910 272 T HN 0.237 nan 8.240 nan 0.000 0.501 273 T N 3.428 118.040 114.554 0.097 0.000 2.902 273 T HA 0.115 4.469 4.350 0.007 0.000 0.301 273 T C 1.392 176.031 174.700 -0.101 0.000 1.012 273 T CA -0.361 61.747 62.100 0.014 0.000 1.151 273 T CB 0.695 69.581 68.868 0.030 0.000 0.946 273 T HN 0.363 nan 8.240 nan 0.000 0.542 274 V N 3.039 122.843 119.914 -0.184 0.000 2.627 274 V HA 0.168 4.292 4.120 0.007 0.000 0.239 274 V C 0.795 176.824 176.094 -0.109 0.000 1.077 274 V CA 0.731 62.859 62.300 -0.286 0.000 1.103 274 V CB -0.168 31.431 31.823 -0.373 0.000 0.802 274 V HN 0.995 nan 8.190 nan 0.000 0.482 275 N N -1.857 116.785 118.700 -0.097 0.000 3.364 275 N HA 0.073 4.816 4.740 0.007 0.000 0.294 275 N C 0.600 176.065 175.510 -0.074 0.000 1.562 275 N CA 0.157 53.169 53.050 -0.064 0.000 0.862 275 N CB 0.698 39.150 38.487 -0.058 0.000 1.691 275 N HN -0.074 nan 8.380 nan 0.000 0.572 276 S N -2.196 113.466 115.700 -0.064 0.000 2.547 276 S HA -0.058 4.416 4.470 0.007 0.000 0.235 276 S C 0.686 175.228 174.600 -0.097 0.000 0.980 276 S CA 1.332 59.492 58.200 -0.067 0.000 0.941 276 S CB -1.202 61.967 63.200 -0.052 0.000 0.763 276 S HN 0.886 nan 8.310 nan 0.000 0.532 277 T N -2.254 112.226 114.554 -0.123 0.000 3.170 277 T HA 0.422 4.776 4.350 0.007 0.000 0.288 277 T C -0.097 174.472 174.700 -0.218 0.000 0.992 277 T CA -0.605 61.395 62.100 -0.166 0.000 0.909 277 T CB 0.066 68.838 68.868 -0.161 0.000 1.133 277 T HN 0.391 nan 8.240 nan 0.000 0.530 278 Q N -0.148 119.529 119.800 -0.204 0.000 2.340 278 Q HA 0.643 4.987 4.340 0.007 0.000 0.276 278 Q C -1.044 174.824 176.000 -0.219 0.000 1.048 278 Q CA -1.167 54.493 55.803 -0.239 0.000 0.832 278 Q CB 2.559 31.188 28.738 -0.182 0.000 1.373 278 Q HN 0.438 nan 8.270 nan 0.000 0.409 279 G N 0.447 109.087 108.800 -0.267 0.000 2.605 279 G HA2 0.624 4.588 3.960 0.007 0.000 0.296 279 G HA3 0.624 4.588 3.960 0.007 0.000 0.296 279 G C -2.274 172.686 174.900 0.099 0.000 1.304 279 G CA -0.342 44.699 45.100 -0.098 0.000 0.941 279 G HN 0.451 nan 8.290 nan 0.000 0.475 280 Y N 0.066 120.508 120.300 0.237 0.000 2.361 280 Y HA 0.563 5.117 4.550 0.007 0.000 0.337 280 Y C 0.715 176.932 175.900 0.529 0.000 0.965 280 Y CA 0.057 58.390 58.100 0.389 0.000 1.091 280 Y CB 2.084 40.731 38.460 0.311 0.000 1.182 280 Y HN 0.789 nan 8.280 nan 0.000 0.450 281 G N 3.855 112.869 108.800 0.358 0.000 3.411 281 G HA2 0.295 4.259 3.960 0.007 0.000 0.186 281 G HA3 0.295 4.259 3.960 0.007 0.000 0.186 281 G C -0.952 174.066 174.900 0.197 0.000 1.766 281 G CA -0.670 44.457 45.100 0.045 0.000 0.971 281 G HN 0.507 nan 8.290 nan 0.000 0.590 282 L N 1.164 122.443 121.223 0.094 0.000 2.337 282 L HA 0.489 4.833 4.340 0.007 0.000 0.269 282 L C 0.970 178.019 176.870 0.298 0.000 1.018 282 L CA -0.005 54.971 54.840 0.227 0.000 0.876 282 L CB 1.113 43.238 42.059 0.109 0.000 1.236 282 L HN 0.837 nan 8.230 nan 0.000 0.436 283 G N 2.732 111.850 108.800 0.531 0.000 2.305 283 G HA2 -0.268 3.696 3.960 0.007 0.000 0.287 283 G HA3 -0.268 3.696 3.960 0.007 0.000 0.287 283 G C -0.744 174.286 174.900 0.217 0.000 1.036 283 G CA 0.331 45.667 45.100 0.393 0.000 0.887 283 G HN 0.440 nan 8.290 nan 0.000 0.505 284 L N -1.286 119.878 121.223 -0.097 0.000 2.505 284 L HA 0.774 5.118 4.340 0.007 0.000 0.259 284 L C -0.316 176.402 176.870 -0.253 0.000 0.952 284 L CA -1.040 53.803 54.840 0.006 0.000 0.840 284 L CB 1.624 43.784 42.059 0.168 0.000 1.358 284 L HN 0.248 nan 8.230 nan 0.000 0.409 285 R N 2.845 123.266 120.500 -0.131 0.000 2.711 285 R HA 0.667 5.011 4.340 0.007 0.000 0.284 285 R C -0.951 175.302 176.300 -0.077 0.000 0.968 285 R CA -0.975 55.054 56.100 -0.119 0.000 0.924 285 R CB 2.289 32.517 30.300 -0.119 0.000 1.162 285 R HN 0.511 nan 8.270 nan 0.000 0.465 286 R N 1.936 122.175 120.500 -0.436 0.000 2.445 286 R HA 0.377 4.721 4.340 0.007 0.000 0.308 286 R C -0.835 175.135 176.300 -0.551 0.000 0.961 286 R CA -0.633 55.005 56.100 -0.769 0.000 0.862 286 R CB 1.203 30.575 30.300 -1.547 0.000 1.144 286 R HN 0.568 nan 8.270 nan 0.000 0.447 287 R N 2.695 122.841 120.500 -0.591 0.000 2.480 287 R HA 0.274 4.618 4.340 0.007 0.000 0.306 287 R C -1.273 174.705 176.300 -0.537 0.000 0.958 287 R CA -0.948 54.828 56.100 -0.541 0.000 0.861 287 R CB 1.843 31.744 30.300 -0.665 0.000 1.171 287 R HN 0.522 nan 8.270 nan 0.000 0.445 288 D N 4.232 124.387 120.400 -0.408 0.000 2.317 288 D HA 0.239 4.883 4.640 0.007 0.000 0.234 288 D C 0.226 176.360 176.300 -0.277 0.000 1.112 288 D CA -0.175 53.623 54.000 -0.335 0.000 0.840 288 D CB 1.363 42.006 40.800 -0.262 0.000 1.078 288 D HN 0.210 nan 8.370 nan 0.000 0.486 289 L N 0.906 121.970 121.223 -0.266 0.000 2.416 289 L HA 0.187 4.531 4.340 0.007 0.000 0.262 289 L C 2.002 178.784 176.870 -0.147 0.000 1.093 289 L CA -0.640 54.075 54.840 -0.209 0.000 0.801 289 L CB 1.001 42.937 42.059 -0.205 0.000 1.191 289 L HN 0.359 nan 8.230 nan 0.000 0.459 290 S N -0.587 115.042 115.700 -0.118 0.000 2.419 290 S HA -0.175 4.299 4.470 0.007 0.000 0.235 290 S C 1.480 176.036 174.600 -0.073 0.000 1.019 290 S CA 1.005 59.151 58.200 -0.090 0.000 0.982 290 S CB -0.778 62.376 63.200 -0.077 0.000 0.789 290 S HN 0.859 nan 8.310 nan 0.000 0.490 291 c N 0.308 118.867 118.600 -0.068 0.000 2.625 291 c HA 0.761 5.335 4.570 0.007 0.000 0.285 291 c C 1.807 175.866 174.090 -0.052 0.000 1.279 291 c CA -0.621 55.678 56.329 -0.049 0.000 1.698 291 c CB -1.295 41.196 42.510 -0.032 0.000 1.821 291 c HN 1.034 nan 8.230 nan 0.000 0.600 292 G N 1.088 109.844 108.800 -0.073 0.000 2.136 292 G HA2 -0.201 3.763 3.960 0.007 0.000 0.242 292 G HA3 -0.201 3.763 3.960 0.007 0.000 0.242 292 G C -0.261 174.592 174.900 -0.078 0.000 0.989 292 G CA 0.254 45.311 45.100 -0.072 0.000 0.682 292 G HN 0.697 nan 8.290 nan 0.000 0.522 293 I N 1.254 121.762 120.570 -0.103 0.000 2.392 293 I HA 0.480 4.654 4.170 0.007 0.000 0.295 293 I C 0.459 176.435 176.117 -0.235 0.000 0.985 293 I CA -0.579 60.643 61.300 -0.130 0.000 1.221 293 I CB 1.819 39.754 38.000 -0.109 0.000 1.366 293 I HN 0.077 nan 8.210 nan 0.000 0.467 294 S N 4.827 120.367 115.700 -0.267 0.000 2.549 294 S HA 0.705 5.179 4.470 0.007 0.000 0.297 294 S C -0.379 173.809 174.600 -0.686 0.000 1.115 294 S CA -0.705 57.200 58.200 -0.491 0.000 1.059 294 S CB 2.074 64.978 63.200 -0.494 0.000 1.046 294 S HN 0.476 nan 8.310 nan 0.000 0.506 295 V N 0.289 119.645 119.914 -0.931 0.000 3.102 295 V HA 0.790 4.914 4.120 0.007 0.000 0.312 295 V C -2.054 173.570 176.094 -0.783 0.000 1.135 295 V CA -0.933 60.871 62.300 -0.827 0.000 1.022 295 V CB 1.273 32.579 31.823 -0.862 0.000 1.056 295 V HN 0.831 nan 8.190 nan 0.000 0.436 296 Y N 1.097 121.445 120.300 0.080 0.000 2.421 296 Y HA 0.934 5.488 4.550 0.006 0.000 0.339 296 Y C 0.631 176.435 175.900 -0.160 0.000 0.996 296 Y CA 0.291 58.436 58.100 0.075 0.000 1.046 296 Y CB 2.324 40.834 38.460 0.084 0.000 1.226 296 Y HN 1.313 nan 8.280 nan 0.000 0.445 297 G N 0.935 109.511 108.800 -0.374 0.000 2.564 297 G HA2 0.219 4.183 3.960 0.007 0.000 0.139 297 G HA3 0.219 4.183 3.960 0.007 0.000 0.139 297 G C -2.036 172.226 174.900 -1.062 0.000 1.147 297 G CA -0.586 43.740 45.100 -1.290 0.000 1.031 297 G HN 0.648 nan 8.290 nan 0.000 0.482 298 H N -0.119 118.084 119.070 -1.445 0.000 3.064 298 H HA 0.588 5.148 4.556 0.007 0.000 0.352 298 H C -0.368 174.741 175.328 -0.365 0.000 1.260 298 H CA 0.481 56.220 56.048 -0.515 0.000 1.160 298 H CB 1.860 31.596 29.762 -0.044 0.000 1.879 298 H HN 0.903 nan 8.280 nan 0.000 0.544 299 T N 0.208 114.801 114.554 0.065 0.000 2.874 299 T HA 0.641 4.995 4.350 0.007 0.000 0.281 299 T C 0.530 175.350 174.700 0.201 0.000 0.994 299 T CA -0.578 61.536 62.100 0.024 0.000 1.015 299 T CB 1.719 70.480 68.868 -0.178 0.000 1.028 299 T HN 0.628 nan 8.240 nan 0.000 0.523 300 G N 0.729 109.585 108.800 0.092 0.000 2.687 300 G HA2 0.608 4.572 3.960 0.007 0.000 0.301 300 G HA3 0.608 4.572 3.960 0.007 0.000 0.301 300 G C -0.628 174.388 174.900 0.192 0.000 1.416 300 G CA -0.817 44.389 45.100 0.176 0.000 1.005 300 G HN 1.062 nan 8.290 nan 0.000 0.509 301 T N -1.408 113.280 114.554 0.223 0.000 2.893 301 T HA 0.805 5.159 4.350 0.007 0.000 0.293 301 T C -0.989 173.869 174.700 0.262 0.000 1.027 301 T CA -1.051 61.219 62.100 0.284 0.000 0.988 301 T CB 1.999 71.043 68.868 0.294 0.000 1.043 301 T HN 1.464 nan 8.240 nan 0.000 0.461 302 V N 1.345 121.403 119.914 0.240 0.000 3.225 302 V HA 0.440 4.564 4.120 0.007 0.000 0.293 302 V C -1.615 174.562 176.094 0.138 0.000 1.405 302 V CA -0.974 61.492 62.300 0.277 0.000 1.038 302 V CB 2.474 34.459 31.823 0.269 0.000 1.123 302 V HN 1.078 nan 8.190 nan 0.000 0.447 303 Q N 2.434 122.271 119.800 0.061 0.000 2.247 303 Q HA 0.482 4.826 4.340 0.007 0.000 0.288 303 Q C 1.079 176.923 176.000 -0.261 0.000 1.079 303 Q CA 1.630 57.292 55.803 -0.235 0.000 0.932 303 Q CB 0.518 28.939 28.738 -0.529 0.000 1.133 303 Q HN 1.690 nan 8.270 nan 0.000 0.377 304 G N 1.821 110.381 108.800 -0.400 0.000 2.176 304 G HA2 -0.284 3.680 3.960 0.007 0.000 0.253 304 G HA3 -0.284 3.680 3.960 0.007 0.000 0.253 304 G C -0.631 173.847 174.900 -0.703 0.000 0.979 304 G CA -0.248 44.505 45.100 -0.578 0.000 0.641 304 G HN 0.527 nan 8.290 nan 0.000 0.530 305 Y N -0.960 119.221 120.300 -0.198 0.000 2.396 305 Y HA 0.640 5.194 4.550 0.007 0.000 0.332 305 Y C -0.716 175.172 175.900 -0.020 0.000 1.034 305 Y CA -1.312 56.739 58.100 -0.082 0.000 1.057 305 Y CB 1.490 39.981 38.460 0.052 0.000 1.220 305 Y HN 0.075 nan 8.280 nan 0.000 0.440 306 Y N 1.688 122.075 120.300 0.145 0.000 2.335 306 Y HA 0.602 5.156 4.550 0.006 0.000 0.338 306 Y C 0.045 176.002 175.900 0.094 0.000 0.977 306 Y CA -1.436 56.721 58.100 0.096 0.000 1.114 306 Y CB 2.200 40.711 38.460 0.085 0.000 1.182 306 Y HN 0.474 nan 8.280 nan 0.000 0.463 307 T N 3.895 118.589 114.554 0.233 0.000 2.863 307 T HA 0.537 4.891 4.350 0.007 0.000 0.285 307 T C -1.459 173.277 174.700 0.060 0.000 1.009 307 T CA -0.712 61.511 62.100 0.204 0.000 0.989 307 T CB 0.842 69.897 68.868 0.312 0.000 1.004 307 T HN 0.237 nan 8.240 nan 0.000 0.455 308 Y N 0.965 121.400 120.300 0.224 0.000 2.350 308 Y HA 0.624 5.177 4.550 0.006 0.000 0.338 308 Y C -0.000 176.074 175.900 0.291 0.000 0.961 308 Y CA -1.002 57.282 58.100 0.306 0.000 1.100 308 Y CB 1.852 40.478 38.460 0.277 0.000 1.179 308 Y HN 0.811 nan 8.280 nan 0.000 0.454 309 A N 4.703 127.662 122.820 0.231 0.000 2.457 309 A HA 0.818 5.142 4.320 0.007 0.000 0.283 309 A C -1.735 175.516 177.584 -0.556 0.000 1.166 309 A CA -0.439 51.627 52.037 0.048 0.000 0.740 309 A CB 0.121 19.246 19.000 0.209 0.000 1.181 309 A HN 0.564 nan 8.150 nan 0.000 0.446 310 F N 0.902 120.833 119.950 -0.033 0.000 2.599 310 F HA 0.797 5.328 4.527 0.007 0.000 0.311 310 F C 0.364 176.257 175.800 0.156 0.000 1.076 310 F CA -0.270 57.676 58.000 -0.090 0.000 0.937 310 F CB 2.556 41.515 39.000 -0.068 0.000 1.282 310 F HN 0.757 nan 8.300 nan 0.000 0.460 311 A N 0.714 123.701 122.820 0.279 0.000 2.469 311 A HA 0.764 5.088 4.320 0.007 0.000 0.299 311 A C -0.524 177.226 177.584 0.278 0.000 1.098 311 A CA -0.589 51.667 52.037 0.365 0.000 0.737 311 A CB 1.203 20.377 19.000 0.290 0.000 1.312 311 A HN 0.853 nan 8.150 nan 0.000 0.414 312 S N 0.387 116.278 115.700 0.319 0.000 2.596 312 S HA 0.181 4.655 4.470 0.007 0.000 0.260 312 S C 0.986 175.730 174.600 0.240 0.000 1.336 312 S CA 0.443 58.781 58.200 0.231 0.000 0.993 312 S CB 0.644 64.002 63.200 0.264 0.000 0.923 312 S HN 0.809 nan 8.310 nan 0.000 0.567 313 K N 0.998 121.526 120.400 0.213 0.000 2.147 313 K HA -0.142 4.182 4.320 0.007 0.000 0.205 313 K C 1.108 177.683 176.600 -0.041 0.000 1.049 313 K CA 2.000 58.272 56.287 -0.025 0.000 0.936 313 K CB -0.565 31.942 32.500 0.011 0.000 0.722 313 K HN 0.853 nan 8.250 nan 0.000 0.446 314 D N -1.945 118.474 120.400 0.033 0.000 2.328 314 D HA 0.128 4.772 4.640 0.007 0.000 0.221 314 D C 1.038 177.362 176.300 0.040 0.000 1.072 314 D CA 0.578 54.591 54.000 0.022 0.000 0.850 314 D CB -0.073 40.746 40.800 0.031 0.000 0.922 314 D HN 0.280 nan 8.370 nan 0.000 0.516 315 G N 0.874 109.719 108.800 0.075 0.000 2.189 315 G HA2 -0.428 3.536 3.960 0.007 0.000 0.267 315 G HA3 -0.428 3.536 3.960 0.007 0.000 0.267 315 G C 1.119 176.083 174.900 0.107 0.000 0.975 315 G CA 0.658 45.815 45.100 0.095 0.000 0.644 315 G HN 0.462 nan 8.290 nan 0.000 0.537 316 K N -0.523 119.940 120.400 0.105 0.000 2.217 316 K HA 0.041 4.365 4.320 0.007 0.000 0.202 316 K C 1.427 178.091 176.600 0.107 0.000 1.051 316 K CA 0.712 57.055 56.287 0.092 0.000 0.952 316 K CB 0.219 32.764 32.500 0.075 0.000 0.736 316 K HN 0.401 nan 8.250 nan 0.000 0.453 317 R N 1.194 121.790 120.500 0.160 0.000 2.480 317 R HA 0.160 4.504 4.340 0.007 0.000 0.306 317 R C -1.315 175.125 176.300 0.234 0.000 0.958 317 R CA -0.313 55.868 56.100 0.135 0.000 0.861 317 R CB 1.524 31.876 30.300 0.087 0.000 1.171 317 R HN -0.018 nan 8.270 nan 0.000 0.445 318 S N 1.748 117.535 115.700 0.146 0.000 2.570 318 S HA 0.712 5.186 4.470 0.007 0.000 0.286 318 S C -1.029 173.644 174.600 0.121 0.000 1.099 318 S CA -0.736 57.603 58.200 0.232 0.000 0.913 318 S CB 2.271 65.613 63.200 0.237 0.000 1.085 318 S HN 0.262 nan 8.310 nan 0.000 0.480 319 V N 1.451 121.489 119.914 0.207 0.000 2.686 319 V HA 0.695 4.819 4.120 0.007 0.000 0.306 319 V C -0.686 175.557 176.094 0.248 0.000 1.065 319 V CA -0.462 61.923 62.300 0.142 0.000 0.894 319 V CB 2.137 33.996 31.823 0.060 0.000 1.004 319 V HN 1.074 nan 8.190 nan 0.000 0.424 320 T N 3.528 118.216 114.554 0.223 0.000 2.879 320 T HA 0.786 5.140 4.350 0.007 0.000 0.290 320 T C -0.342 174.488 174.700 0.217 0.000 0.993 320 T CA -0.317 61.949 62.100 0.276 0.000 0.975 320 T CB 1.702 70.768 68.868 0.331 0.000 0.981 320 T HN 1.020 nan 8.240 nan 0.000 0.439 321 A N 3.620 126.578 122.820 0.230 0.000 2.365 321 A HA 0.914 5.238 4.320 0.007 0.000 0.318 321 A C -1.299 176.352 177.584 0.112 0.000 1.091 321 A CA -0.758 51.370 52.037 0.152 0.000 0.763 321 A CB 1.300 20.387 19.000 0.144 0.000 1.248 321 A HN 0.709 nan 8.150 nan 0.000 0.442 322 L N 1.738 122.951 121.223 -0.017 0.000 2.464 322 L HA 0.822 5.166 4.340 0.007 0.000 0.266 322 L C -0.763 176.092 176.870 -0.025 0.000 0.965 322 L CA -0.247 54.501 54.840 -0.154 0.000 0.833 322 L CB 1.529 43.181 42.059 -0.679 0.000 1.296 322 L HN 1.016 nan 8.230 nan 0.000 0.405 323 A N 3.472 126.333 122.820 0.068 0.000 2.343 323 A HA 0.563 4.887 4.320 0.007 0.000 0.316 323 A C -0.135 177.474 177.584 0.042 0.000 1.104 323 A CA -0.686 51.398 52.037 0.079 0.000 0.768 323 A CB 0.777 19.868 19.000 0.151 0.000 1.213 323 A HN 0.742 nan 8.150 nan 0.000 0.456 324 N N 1.804 120.506 118.700 0.002 0.000 3.052 324 N HA 0.150 4.894 4.740 0.007 0.000 0.302 324 N C -0.324 175.099 175.510 -0.146 0.000 1.332 324 N CA 0.130 53.119 53.050 -0.102 0.000 1.129 324 N CB 0.507 38.971 38.487 -0.040 0.000 1.436 324 N HN 0.417 nan 8.380 nan 0.000 0.536 325 T N -1.147 113.298 114.554 -0.182 0.000 2.865 325 T HA 0.707 5.061 4.350 0.007 0.000 0.294 325 T C -1.119 173.220 174.700 -0.603 0.000 1.119 325 T CA -0.416 61.522 62.100 -0.270 0.000 1.007 325 T CB 1.294 70.083 68.868 -0.131 0.000 1.225 325 T HN 0.450 nan 8.240 nan 0.000 0.515 326 S N 1.404 116.723 115.700 -0.635 0.000 2.776 326 S HA 0.570 5.044 4.470 0.007 0.000 0.292 326 S C -0.206 174.145 174.600 -0.416 0.000 1.187 326 S CA -0.339 57.251 58.200 -1.016 0.000 0.834 326 S CB 0.961 63.698 63.200 -0.772 0.000 1.199 326 S HN 1.065 nan 8.310 nan 0.000 0.514 327 N N 0.721 119.309 118.700 -0.188 0.000 2.740 327 N HA -0.196 4.548 4.740 0.007 0.000 0.248 327 N C -0.978 174.561 175.510 0.048 0.000 1.062 327 N CA 1.027 54.071 53.050 -0.010 0.000 0.704 327 N CB -1.588 36.857 38.487 -0.069 0.000 0.968 327 N HN 0.765 nan 8.380 nan 0.000 0.547 328 N N -0.165 118.647 118.700 0.187 0.000 2.685 328 N HA 0.171 4.915 4.740 0.007 0.000 0.252 328 N C 0.942 176.588 175.510 0.227 0.000 1.261 328 N CA 0.109 53.261 53.050 0.169 0.000 0.768 328 N CB 0.561 39.118 38.487 0.117 0.000 1.304 328 N HN 0.092 nan 8.380 nan 0.000 0.536 329 V N 0.853 120.837 119.914 0.117 0.000 2.594 329 V HA -0.096 4.028 4.120 0.007 0.000 0.253 329 V C 1.661 177.766 176.094 0.018 0.000 1.069 329 V CA 1.309 63.636 62.300 0.045 0.000 1.082 329 V CB -0.385 31.449 31.823 0.017 0.000 0.680 329 V HN 0.339 nan 8.190 nan 0.000 0.469 330 N N 1.191 119.910 118.700 0.032 0.000 2.084 330 N HA -0.109 4.635 4.740 0.007 0.000 0.190 330 N C 1.841 177.364 175.510 0.021 0.000 1.030 330 N CA 1.882 54.941 53.050 0.013 0.000 0.849 330 N CB -0.721 37.772 38.487 0.010 0.000 1.012 330 N HN 0.501 nan 8.380 nan 0.000 0.423 331 V N 1.427 121.384 119.914 0.071 0.000 2.343 331 V HA -0.173 3.951 4.120 0.007 0.000 0.247 331 V C 2.385 178.514 176.094 0.058 0.000 1.051 331 V CA 1.022 63.384 62.300 0.103 0.000 1.036 331 V CB -0.555 31.385 31.823 0.195 0.000 0.654 331 V HN 0.188 nan 8.190 nan 0.000 0.451 332 L N 0.800 121.988 121.223 -0.059 0.000 2.012 332 L HA -0.201 4.143 4.340 0.007 0.000 0.210 332 L C 2.032 178.854 176.870 -0.081 0.000 1.073 332 L CA 2.233 56.872 54.840 -0.335 0.000 0.748 332 L CB -1.032 40.632 42.059 -0.659 0.000 0.891 332 L HN 0.401 nan 8.230 nan 0.000 0.431 333 N N -1.931 116.727 118.700 -0.070 0.000 2.142 333 N HA -0.166 4.578 4.740 0.007 0.000 0.186 333 N C 1.529 176.985 175.510 -0.090 0.000 1.023 333 N CA 1.555 54.567 53.050 -0.063 0.000 0.852 333 N CB -0.157 38.298 38.487 -0.054 0.000 0.998 333 N HN 0.351 nan 8.380 nan 0.000 0.424 334 T N 1.199 115.714 114.554 -0.065 0.000 2.746 334 T HA -0.086 4.268 4.350 0.007 0.000 0.267 334 T C 1.836 176.463 174.700 -0.122 0.000 1.039 334 T CA 0.958 63.013 62.100 -0.074 0.000 1.142 334 T CB -0.076 68.771 68.868 -0.035 0.000 0.866 334 T HN 0.174 nan 8.240 nan 0.000 0.444 335 M N 1.068 120.603 119.600 -0.108 0.000 2.279 335 M HA 0.080 4.564 4.480 0.007 0.000 0.264 335 M C 2.713 178.663 176.300 -0.584 0.000 1.062 335 M CA 0.823 56.020 55.300 -0.172 0.000 1.099 335 M CB -1.458 31.177 32.600 0.059 0.000 1.394 335 M HN 0.296 nan 8.290 nan 0.000 0.426 336 A N 0.329 122.687 122.820 -0.770 0.000 2.024 336 A HA -0.168 4.156 4.320 0.007 0.000 0.220 336 A C 2.255 179.530 177.584 -0.515 0.000 1.164 336 A CA 1.308 52.752 52.037 -0.989 0.000 0.643 336 A CB -0.621 18.075 19.000 -0.507 0.000 0.806 336 A HN 0.502 nan 8.150 nan 0.000 0.451 337 R N -0.287 120.022 120.500 -0.320 0.000 2.237 337 R HA -0.083 4.261 4.340 0.007 0.000 0.219 337 R C 2.227 178.425 176.300 -0.170 0.000 1.080 337 R CA 1.480 57.459 56.100 -0.200 0.000 0.995 337 R CB -0.718 29.500 30.300 -0.136 0.000 0.875 337 R HN 0.780 nan 8.270 nan 0.000 0.462 338 T N -0.429 114.007 114.554 -0.197 0.000 2.803 338 T HA -0.118 4.236 4.350 0.007 0.000 0.269 338 T C 1.889 176.534 174.700 -0.092 0.000 1.052 338 T CA 1.006 63.031 62.100 -0.125 0.000 1.136 338 T CB -0.266 68.545 68.868 -0.096 0.000 0.864 338 T HN 0.166 nan 8.240 nan 0.000 0.467 339 L N 0.361 121.519 121.223 -0.110 0.000 2.093 339 L HA -0.019 4.325 4.340 0.007 0.000 0.208 339 L C 3.225 180.145 176.870 0.083 0.000 1.085 339 L CA 1.289 56.158 54.840 0.048 0.000 0.755 339 L CB -0.601 41.394 42.059 -0.108 0.000 0.904 339 L HN 0.221 nan 8.230 nan 0.000 0.435 340 E N 0.301 120.475 120.200 -0.045 0.000 2.023 340 E HA -0.178 4.176 4.350 0.007 0.000 0.196 340 E C 2.368 178.953 176.600 -0.025 0.000 1.003 340 E CA 1.660 58.036 56.400 -0.039 0.000 0.809 340 E CB -0.248 29.405 29.700 -0.079 0.000 0.755 340 E HN 0.362 nan 8.360 nan 0.000 0.449 341 S N 0.802 116.469 115.700 -0.054 0.000 2.382 341 S HA -0.098 4.376 4.470 0.007 0.000 0.228 341 S C 2.034 176.574 174.600 -0.100 0.000 1.027 341 S CA 1.049 59.210 58.200 -0.065 0.000 0.991 341 S CB -0.093 63.068 63.200 -0.064 0.000 0.823 341 S HN 0.390 nan 8.310 nan 0.000 0.469 342 A N 0.110 122.845 122.820 -0.143 0.000 1.930 342 A HA 0.170 4.494 4.320 0.007 0.000 0.215 342 A C 1.689 179.025 177.584 -0.414 0.000 1.176 342 A CA 0.947 52.790 52.037 -0.323 0.000 0.632 342 A CB -0.432 18.319 19.000 -0.415 0.000 0.819 342 A HN 0.474 nan 8.150 nan 0.000 0.445 343 F N -1.623 118.273 119.950 -0.091 0.000 2.419 343 F HA 0.047 4.578 4.527 0.007 0.000 0.283 343 F C 2.407 178.164 175.800 -0.071 0.000 1.044 343 F CA 0.657 58.611 58.000 -0.076 0.000 1.376 343 F CB -0.427 38.525 39.000 -0.080 0.000 1.131 343 F HN 0.172 nan 8.300 nan 0.000 0.585 344 c N -0.030 118.631 118.600 0.101 0.000 2.485 344 c HA 0.486 5.060 4.570 0.007 0.000 0.277 344 c C 1.540 175.630 174.090 -0.000 0.000 1.376 344 c CA 0.481 56.830 56.329 0.033 0.000 1.759 344 c CB -1.338 41.172 42.510 0.001 0.000 1.970 344 c HN 0.759 nan 8.230 nan 0.000 0.509 345 G N 0.598 109.385 108.800 -0.022 0.000 2.645 345 G HA2 -0.197 3.767 3.960 0.007 0.000 0.239 345 G HA3 -0.197 3.767 3.960 0.007 0.000 0.239 345 G C -0.610 174.274 174.900 -0.027 0.000 1.331 345 G CA -0.637 44.443 45.100 -0.033 0.000 0.890 345 G HN 0.505 nan 8.290 nan 0.000 0.572 346 K N 1.580 121.967 120.400 -0.022 0.000 2.436 346 K HA 0.344 4.668 4.320 0.007 0.000 0.275 346 K C -1.255 175.335 176.600 -0.017 0.000 0.999 346 K CA -0.521 55.755 56.287 -0.018 0.000 0.980 346 K CB 0.045 32.537 32.500 -0.013 0.000 0.919 346 K HN 0.453 nan 8.250 nan 0.000 0.484 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 347 P CB 0.000 31.689 31.700 -0.018 0.000 0.726