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 1iki_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 0.031 0.000 1.165 3 L CA 0.000 54.873 54.840 0.055 0.000 0.813 3 L CB 0.000 42.109 42.059 0.084 0.000 0.961 4 P HA 0.275 nan 4.420 nan 0.000 0.269 4 P C -0.573 176.720 177.300 -0.013 0.000 1.217 4 P CA -0.330 62.774 63.100 0.006 0.000 0.783 4 P CB 0.474 32.177 31.700 0.005 0.000 0.898 5 A N 3.247 126.059 122.820 -0.014 0.000 2.477 5 A HA 0.336 4.660 4.320 0.007 0.000 0.246 5 A C -2.042 175.497 177.584 -0.075 0.000 1.078 5 A CA -0.940 51.082 52.037 -0.025 0.000 0.770 5 A CB -1.086 17.919 19.000 0.008 0.000 1.011 5 A HN 0.406 nan 8.150 nan 0.000 0.494 6 P HA 0.085 nan 4.420 nan 0.000 0.267 6 P C -0.750 176.478 177.300 -0.121 0.000 1.200 6 P CA 0.192 63.132 63.100 -0.266 0.000 0.772 6 P CB 0.473 31.777 31.700 -0.661 0.000 0.855 7 D N 1.731 122.074 120.400 -0.095 0.000 2.473 7 D HA 0.094 4.738 4.640 0.007 0.000 0.226 7 D C 0.144 176.436 176.300 -0.013 0.000 1.089 7 D CA -0.129 53.851 54.000 -0.034 0.000 0.883 7 D CB 0.034 40.812 40.800 -0.037 0.000 1.029 7 D HN 0.081 nan 8.370 nan 0.000 0.517 8 D N 1.584 122.007 120.400 0.038 0.000 2.183 8 D HA -0.091 4.553 4.640 0.007 0.000 0.203 8 D C 1.605 177.915 176.300 0.016 0.000 0.969 8 D CA 0.934 54.966 54.000 0.053 0.000 0.842 8 D CB 0.223 41.080 40.800 0.094 0.000 0.957 8 D HN 0.398 nan 8.370 nan 0.000 0.484 9 T N -0.356 114.201 114.554 0.004 0.000 2.746 9 T HA -0.082 4.272 4.350 0.007 0.000 0.267 9 T C 1.955 176.646 174.700 -0.015 0.000 1.039 9 T CA 1.437 63.531 62.100 -0.010 0.000 1.142 9 T CB -0.538 68.323 68.868 -0.013 0.000 0.866 9 T HN 0.259 nan 8.240 nan 0.000 0.444 10 G N 1.274 110.063 108.800 -0.017 0.000 2.418 10 G HA2 -0.122 3.842 3.960 0.007 0.000 0.217 10 G HA3 -0.122 3.842 3.960 0.007 0.000 0.217 10 G C 1.502 176.389 174.900 -0.023 0.000 1.158 10 G CA 0.449 45.535 45.100 -0.023 0.000 0.771 10 G HN 0.435 nan 8.290 nan 0.000 0.545 11 L N 0.049 121.259 121.223 -0.022 0.000 2.042 11 L HA -0.172 4.172 4.340 0.007 0.000 0.210 11 L C 2.993 179.863 176.870 -0.000 0.000 1.076 11 L CA 1.752 56.582 54.840 -0.017 0.000 0.749 11 L CB -0.516 41.537 42.059 -0.011 0.000 0.893 11 L HN 0.352 nan 8.230 nan 0.000 0.432 12 Q N 0.175 119.976 119.800 0.002 0.000 2.096 12 Q HA -0.259 4.086 4.340 0.007 0.000 0.204 12 Q C 2.243 178.255 176.000 0.020 0.000 0.982 12 Q CA 2.024 57.830 55.803 0.005 0.000 0.850 12 Q CB -0.103 28.625 28.738 -0.017 0.000 0.901 12 Q HN 0.516 nan 8.270 nan 0.000 0.422 13 A N -0.107 122.719 122.820 0.009 0.000 1.930 13 A HA -0.103 4.221 4.320 0.007 0.000 0.217 13 A C 2.208 179.822 177.584 0.050 0.000 1.175 13 A CA 1.370 53.427 52.037 0.034 0.000 0.627 13 A CB -0.621 18.384 19.000 0.008 0.000 0.815 13 A HN 0.310 nan 8.150 nan 0.000 0.443 14 V N 0.343 120.266 119.914 0.015 0.000 2.295 14 V HA -0.273 3.851 4.120 0.007 0.000 0.246 14 V C 2.572 178.678 176.094 0.020 0.000 1.049 14 V CA 2.052 64.351 62.300 -0.001 0.000 1.024 14 V CB -0.802 31.000 31.823 -0.035 0.000 0.648 14 V HN 0.583 nan 8.190 nan 0.000 0.447 15 L N -0.781 120.464 121.223 0.037 0.000 2.046 15 L HA -0.198 4.147 4.340 0.007 0.000 0.208 15 L C 2.591 179.507 176.870 0.077 0.000 1.077 15 L CA 1.955 56.824 54.840 0.048 0.000 0.747 15 L CB -0.851 41.240 42.059 0.053 0.000 0.896 15 L HN 0.411 nan 8.230 nan 0.000 0.432 16 H N -0.001 119.063 119.070 -0.010 0.000 2.389 16 H HA -0.129 4.432 4.556 0.007 0.000 0.299 16 H C 2.236 177.557 175.328 -0.012 0.000 1.081 16 H CA 1.962 58.003 56.048 -0.011 0.000 1.345 16 H CB 0.010 29.765 29.762 -0.012 0.000 1.393 16 H HN 0.107 nan 8.280 nan 0.000 0.520 17 T N -0.001 114.573 114.554 0.035 0.000 2.746 17 T HA -0.144 4.210 4.350 0.007 0.000 0.267 17 T C 2.242 176.911 174.700 -0.051 0.000 1.039 17 T CA 1.271 63.353 62.100 -0.030 0.000 1.142 17 T CB -0.673 68.195 68.868 -0.001 0.000 0.866 17 T HN 0.525 nan 8.240 nan 0.000 0.444 18 A N 1.268 124.073 122.820 -0.024 0.000 1.908 18 A HA -0.061 4.263 4.320 0.007 0.000 0.218 18 A C 2.186 179.749 177.584 -0.035 0.000 1.181 18 A CA 1.336 53.366 52.037 -0.013 0.000 0.627 18 A CB -0.864 18.145 19.000 0.015 0.000 0.818 18 A HN 0.356 nan 8.150 nan 0.000 0.445 19 L N 0.695 121.879 121.223 -0.065 0.000 2.042 19 L HA -0.173 4.172 4.340 0.007 0.000 0.210 19 L C 2.966 179.763 176.870 -0.123 0.000 1.076 19 L CA 2.362 57.145 54.840 -0.094 0.000 0.749 19 L CB -0.764 41.222 42.059 -0.121 0.000 0.893 19 L HN 0.606 nan 8.230 nan 0.000 0.432 20 S N -1.613 113.986 115.700 -0.167 0.000 2.474 20 S HA -0.189 4.285 4.470 0.007 0.000 0.235 20 S C 1.682 176.232 174.600 -0.083 0.000 0.997 20 S CA 0.839 58.951 58.200 -0.146 0.000 0.949 20 S CB -0.335 62.766 63.200 -0.166 0.000 0.766 20 S HN 0.604 nan 8.310 nan 0.000 0.517 21 Q N 0.079 119.843 119.800 -0.061 0.000 2.282 21 Q HA 0.376 4.720 4.340 0.007 0.000 0.206 21 Q C 1.125 177.111 176.000 -0.023 0.000 0.878 21 Q CA 0.301 56.085 55.803 -0.033 0.000 0.944 21 Q CB 0.711 29.439 28.738 -0.016 0.000 1.100 21 Q HN 0.768 nan 8.270 nan 0.000 0.509 22 G N 0.192 108.969 108.800 -0.037 0.000 2.227 22 G HA2 -0.159 3.805 3.960 0.007 0.000 0.168 22 G HA3 -0.159 3.805 3.960 0.007 0.000 0.168 22 G C 0.102 174.979 174.900 -0.039 0.000 1.006 22 G CA -0.289 44.788 45.100 -0.040 0.000 0.684 22 G HN 0.378 nan 8.290 nan 0.000 0.489 23 A N 0.871 123.677 122.820 -0.023 0.000 2.454 23 A HA 0.681 5.005 4.320 0.007 0.000 0.260 23 A C -0.369 177.187 177.584 -0.046 0.000 1.106 23 A CA -0.274 51.754 52.037 -0.015 0.000 0.780 23 A CB 0.657 19.668 19.000 0.018 0.000 1.044 23 A HN 0.073 nan 8.150 nan 0.000 0.498 24 P HA 0.028 nan 4.420 nan 0.000 0.217 24 P C 0.751 178.025 177.300 -0.044 0.000 1.150 24 P CA 1.680 64.717 63.100 -0.105 0.000 0.832 24 P CB 0.269 31.845 31.700 -0.206 0.000 0.787 25 G N -1.820 106.979 108.800 -0.002 0.000 2.696 25 G HA2 0.677 4.641 3.960 0.007 0.000 0.295 25 G HA3 0.677 4.641 3.960 0.007 0.000 0.295 25 G C -1.924 172.991 174.900 0.025 0.000 1.398 25 G CA -0.253 44.858 45.100 0.018 0.000 0.920 25 G HN 0.154 nan 8.290 nan 0.000 0.492 26 A N 1.012 123.848 122.820 0.027 0.000 2.547 26 A HA 0.910 5.234 4.320 0.007 0.000 0.297 26 A C -0.497 177.104 177.584 0.028 0.000 1.056 26 A CA -0.343 51.711 52.037 0.028 0.000 0.688 26 A CB 1.613 20.633 19.000 0.033 0.000 1.282 26 A HN 1.911 nan 8.150 nan 0.000 0.400 27 M N 0.726 120.338 119.600 0.020 0.000 2.773 27 M HA 0.875 5.359 4.480 0.007 0.000 0.270 27 M C -1.945 174.375 176.300 0.034 0.000 1.238 27 M CA -0.910 54.408 55.300 0.030 0.000 0.832 27 M CB 1.809 34.431 32.600 0.036 0.000 1.672 27 M HN 1.282 nan 8.290 nan 0.000 0.480 28 V N 0.759 120.703 119.914 0.050 0.000 2.969 28 V HA 0.751 4.875 4.120 0.007 0.000 0.304 28 V C -1.928 174.213 176.094 0.078 0.000 1.192 28 V CA -0.360 61.978 62.300 0.063 0.000 0.962 28 V CB 2.702 34.548 31.823 0.039 0.000 1.045 28 V HN 1.030 nan 8.190 nan 0.000 0.428 29 R N 4.273 124.831 120.500 0.097 0.000 2.575 29 R HA 0.830 5.175 4.340 0.007 0.000 0.293 29 R C -2.121 174.229 176.300 0.082 0.000 0.983 29 R CA -0.432 55.729 56.100 0.102 0.000 0.887 29 R CB 2.241 32.616 30.300 0.125 0.000 1.184 29 R HN 0.596 nan 8.270 nan 0.000 0.445 30 V N 3.280 123.233 119.914 0.066 0.000 2.495 30 V HA 0.241 4.366 4.120 0.007 0.000 0.298 30 V C -0.635 175.494 176.094 0.058 0.000 1.031 30 V CA -0.740 61.556 62.300 -0.007 0.000 0.871 30 V CB 1.679 33.399 31.823 -0.172 0.000 0.988 30 V HN 0.715 nan 8.190 nan 0.000 0.432 31 D N 3.186 123.614 120.400 0.046 0.000 2.454 31 D HA 0.200 4.845 4.640 0.007 0.000 0.225 31 D C -0.692 175.632 176.300 0.040 0.000 1.081 31 D CA -0.286 53.757 54.000 0.071 0.000 0.864 31 D CB 1.309 42.159 40.800 0.084 0.000 1.040 31 D HN 0.567 nan 8.370 nan 0.000 0.517 32 D N 3.577 124.009 120.400 0.053 0.000 2.518 32 D HA 0.124 4.768 4.640 0.007 0.000 0.230 32 D C 0.272 176.603 176.300 0.052 0.000 1.138 32 D CA -0.175 53.837 54.000 0.020 0.000 0.964 32 D CB -0.838 39.966 40.800 0.006 0.000 1.011 32 D HN 0.591 nan 8.370 nan 0.000 0.517 33 N N 2.999 121.730 118.700 0.051 0.000 2.725 33 N HA -0.282 4.462 4.740 0.007 0.000 0.251 33 N C 0.770 176.309 175.510 0.049 0.000 1.031 33 N CA 0.731 53.811 53.050 0.050 0.000 0.720 33 N CB -0.883 37.632 38.487 0.046 0.000 0.930 33 N HN 0.723 nan 8.380 nan 0.000 0.543 34 G N -1.702 107.129 108.800 0.053 0.000 2.176 34 G HA2 -0.240 3.724 3.960 0.007 0.000 0.232 34 G HA3 -0.240 3.724 3.960 0.007 0.000 0.232 34 G C 0.037 174.965 174.900 0.047 0.000 0.986 34 G CA 0.478 45.605 45.100 0.046 0.000 0.643 34 G HN 0.487 nan 8.290 nan 0.000 0.522 35 T N 2.324 116.916 114.554 0.063 0.000 2.770 35 T HA 0.634 4.989 4.350 0.007 0.000 0.283 35 T C 0.238 175.004 174.700 0.110 0.000 0.988 35 T CA -0.467 61.670 62.100 0.062 0.000 0.957 35 T CB 1.605 70.516 68.868 0.072 0.000 0.930 35 T HN 0.194 nan 8.240 nan 0.000 0.443 36 I N 3.742 124.344 120.570 0.053 0.000 2.396 36 I HA 0.286 4.460 4.170 0.007 0.000 0.292 36 I C 0.601 176.733 176.117 0.025 0.000 0.999 36 I CA -0.530 60.820 61.300 0.084 0.000 1.310 36 I CB 0.739 38.766 38.000 0.044 0.000 1.404 36 I HN 0.602 nan 8.210 nan 0.000 0.496 37 H N 5.758 124.825 119.070 -0.004 0.000 2.489 37 H HA 0.466 5.026 4.556 0.007 0.000 0.343 37 H C -0.610 174.721 175.328 0.005 0.000 1.086 37 H CA -0.713 55.330 56.048 -0.008 0.000 1.198 37 H CB 2.310 32.056 29.762 -0.028 0.000 1.490 37 H HN 0.503 nan 8.280 nan 0.000 0.504 38 Q N 2.667 122.523 119.800 0.093 0.000 2.268 38 Q HA 0.553 4.897 4.340 0.007 0.000 0.266 38 Q C -2.024 174.009 176.000 0.055 0.000 1.006 38 Q CA -0.947 54.901 55.803 0.074 0.000 0.824 38 Q CB 2.231 31.005 28.738 0.060 0.000 1.306 38 Q HN 0.348 nan 8.270 nan 0.000 0.424 39 L N 1.562 122.818 121.223 0.055 0.000 2.434 39 L HA 0.790 5.134 4.340 0.007 0.000 0.260 39 L C -0.879 176.017 176.870 0.044 0.000 0.983 39 L CA -0.223 54.642 54.840 0.043 0.000 0.820 39 L CB 2.599 44.681 42.059 0.038 0.000 1.361 39 L HN 0.960 nan 8.230 nan 0.000 0.410 40 S N 0.082 115.806 115.700 0.039 0.000 2.550 40 S HA 0.834 5.308 4.470 0.007 0.000 0.270 40 S C -1.253 173.371 174.600 0.041 0.000 1.145 40 S CA -0.836 57.388 58.200 0.041 0.000 0.852 40 S CB 2.345 65.572 63.200 0.045 0.000 1.119 40 S HN 0.640 nan 8.310 nan 0.000 0.465 41 E N 0.181 120.407 120.200 0.043 0.000 2.331 41 E HA 0.587 4.941 4.350 0.007 0.000 0.275 41 E C 0.162 176.783 176.600 0.036 0.000 0.895 41 E CA -0.019 56.411 56.400 0.049 0.000 0.753 41 E CB 1.559 31.307 29.700 0.079 0.000 1.216 41 E HN 1.544 nan 8.360 nan 0.000 0.434 42 G N 0.749 109.566 108.800 0.029 0.000 2.545 42 G HA2 -0.148 3.817 3.960 0.007 0.000 0.216 42 G HA3 -0.148 3.817 3.960 0.007 0.000 0.216 42 G C -0.788 174.118 174.900 0.011 0.000 1.314 42 G CA -0.435 44.671 45.100 0.010 0.000 0.906 42 G HN 1.155 nan 8.290 nan 0.000 0.563 43 V N -2.838 117.076 119.914 0.001 0.000 2.555 43 V HA 0.878 5.002 4.120 0.007 0.000 0.302 43 V C 1.146 177.269 176.094 0.048 0.000 1.038 43 V CA 0.403 62.709 62.300 0.009 0.000 0.887 43 V CB 0.906 32.714 31.823 -0.024 0.000 0.991 43 V HN 2.549 nan 8.190 nan 0.000 0.434 44 A N 2.298 125.159 122.820 0.068 0.000 1.930 44 A HA 0.097 4.421 4.320 0.007 0.000 0.215 44 A C 0.968 178.658 177.584 0.177 0.000 1.176 44 A CA 1.543 53.646 52.037 0.111 0.000 0.632 44 A CB -0.265 18.777 19.000 0.071 0.000 0.819 44 A HN 0.968 nan 8.150 nan 0.000 0.445 45 D N -1.011 119.466 120.400 0.128 0.000 2.505 45 D HA 0.224 4.869 4.640 0.007 0.000 0.250 45 D C 0.988 177.324 176.300 0.059 0.000 1.164 45 D CA -0.548 53.558 54.000 0.177 0.000 0.870 45 D CB 0.988 41.848 40.800 0.100 0.000 1.160 45 D HN 0.369 nan 8.370 nan 0.000 0.549 46 R N 2.845 123.306 120.500 -0.065 0.000 2.236 46 R HA 0.125 4.469 4.340 0.007 0.000 0.208 46 R C 1.172 177.404 176.300 -0.112 0.000 1.036 46 R CA 0.803 56.775 56.100 -0.215 0.000 1.001 46 R CB 0.035 30.016 30.300 -0.531 0.000 0.896 46 R HN 0.210 nan 8.270 nan 0.000 0.464 47 A N 1.542 124.344 122.820 -0.029 0.000 1.903 47 A HA -0.066 4.259 4.320 0.007 0.000 0.213 47 A C 2.205 179.790 177.584 0.002 0.000 1.185 47 A CA 1.325 53.359 52.037 -0.004 0.000 0.628 47 A CB -0.454 18.570 19.000 0.041 0.000 0.830 47 A HN 0.531 nan 8.150 nan 0.000 0.446 48 T N -4.758 109.806 114.554 0.016 0.000 3.067 48 T HA 0.382 4.737 4.350 0.007 0.000 0.257 48 T C 1.469 176.169 174.700 -0.000 0.000 1.105 48 T CA 1.200 63.306 62.100 0.009 0.000 1.104 48 T CB 0.134 69.011 68.868 0.014 0.000 0.925 48 T HN 1.658 nan 8.240 nan 0.000 0.498 49 G N 1.896 110.693 108.800 -0.006 0.000 2.159 49 G HA2 -0.307 3.657 3.960 0.007 0.000 0.256 49 G HA3 -0.307 3.657 3.960 0.007 0.000 0.256 49 G C 0.150 175.049 174.900 -0.002 0.000 0.977 49 G CA 0.098 45.191 45.100 -0.011 0.000 0.652 49 G HN 0.873 nan 8.290 nan 0.000 0.531 50 R N 0.887 121.390 120.500 0.005 0.000 2.484 50 R HA 0.497 4.841 4.340 0.007 0.000 0.293 50 R C 0.978 177.286 176.300 0.014 0.000 1.023 50 R CA 0.380 56.484 56.100 0.007 0.000 1.037 50 R CB 0.111 30.413 30.300 0.003 0.000 0.951 50 R HN 0.754 nan 8.270 nan 0.000 0.418 51 A N 5.491 128.319 122.820 0.014 0.000 2.462 51 A HA 0.116 4.440 4.320 0.007 0.000 0.243 51 A C 0.355 177.958 177.584 0.031 0.000 1.076 51 A CA -0.386 51.663 52.037 0.020 0.000 0.773 51 A CB 0.243 19.254 19.000 0.019 0.000 1.010 51 A HN 0.883 nan 8.150 nan 0.000 0.493 52 I N 1.656 122.249 120.570 0.039 0.000 2.638 52 I HA 0.400 4.574 4.170 0.007 0.000 0.286 52 I C 0.807 176.956 176.117 0.054 0.000 1.088 52 I CA 0.646 61.979 61.300 0.055 0.000 1.397 52 I CB 1.105 39.141 38.000 0.060 0.000 1.414 52 I HN 0.890 nan 8.210 nan 0.000 0.566 53 T N 0.634 115.229 114.554 0.068 0.000 2.883 53 T HA 0.235 4.589 4.350 0.007 0.000 0.296 53 T C 0.658 175.412 174.700 0.090 0.000 1.117 53 T CA -0.030 62.111 62.100 0.068 0.000 1.006 53 T CB 1.510 70.415 68.868 0.061 0.000 1.191 53 T HN 0.665 nan 8.240 nan 0.000 0.508 54 T N -1.769 112.839 114.554 0.089 0.000 3.113 54 T HA 0.009 4.363 4.350 0.007 0.000 0.263 54 T C 1.609 176.394 174.700 0.141 0.000 1.143 54 T CA 1.194 63.362 62.100 0.115 0.000 1.090 54 T CB -1.014 67.915 68.868 0.101 0.000 0.922 54 T HN 0.909 nan 8.240 nan 0.000 0.521 55 T N -1.694 112.932 114.554 0.120 0.000 3.086 55 T HA 0.157 4.511 4.350 0.007 0.000 0.250 55 T C 0.092 174.881 174.700 0.148 0.000 1.074 55 T CA -0.533 61.641 62.100 0.123 0.000 0.988 55 T CB -0.218 68.703 68.868 0.087 0.000 0.988 55 T HN 0.161 nan 8.240 nan 0.000 0.530 56 D N 2.673 123.178 120.400 0.175 0.000 2.425 56 D HA 0.240 4.884 4.640 0.007 0.000 0.247 56 D C 0.434 176.916 176.300 0.303 0.000 1.147 56 D CA 0.032 54.156 54.000 0.207 0.000 0.879 56 D CB 0.810 41.732 40.800 0.202 0.000 1.179 56 D HN 0.353 nan 8.370 nan 0.000 0.456 57 R N 1.377 122.019 120.500 0.236 0.000 2.707 57 R HA 0.521 4.865 4.340 0.007 0.000 0.270 57 R C -0.058 176.394 176.300 0.253 0.000 1.083 57 R CA -0.255 55.936 56.100 0.152 0.000 1.182 57 R CB 0.538 30.879 30.300 0.068 0.000 1.084 57 R HN 0.462 nan 8.270 nan 0.000 0.528 58 F N -2.799 117.118 119.950 -0.055 0.000 2.741 58 F HA 0.486 5.018 4.527 0.008 0.000 0.313 58 F C -1.001 174.533 175.800 -0.444 0.000 1.153 58 F CA -1.549 56.297 58.000 -0.256 0.000 0.931 58 F CB 1.098 40.049 39.000 -0.081 0.000 1.335 58 F HN 0.120 nan 8.300 nan 0.000 0.460 59 R N 1.390 121.458 120.500 -0.719 0.000 2.234 59 R HA 0.453 4.797 4.340 0.007 0.000 0.324 59 R C 0.681 176.903 176.300 -0.130 0.000 1.054 59 R CA -0.151 55.650 56.100 -0.499 0.000 0.912 59 R CB 1.715 31.681 30.300 -0.556 0.000 1.030 59 R HN 0.782 nan 8.270 nan 0.000 0.455 60 V N 0.949 120.798 119.914 -0.109 0.000 3.623 60 V HA 0.200 4.324 4.120 0.007 0.000 0.271 60 V C 1.150 177.312 176.094 0.114 0.000 1.248 60 V CA 0.725 63.081 62.300 0.093 0.000 1.156 60 V CB -0.781 31.038 31.823 -0.007 0.000 0.870 60 V HN 1.043 nan 8.190 nan 0.000 0.453 61 G N 2.044 110.877 108.800 0.055 0.000 2.634 61 G HA2 -0.404 3.560 3.960 0.007 0.000 0.309 61 G HA3 -0.404 3.560 3.960 0.007 0.000 0.309 61 G C 1.002 175.945 174.900 0.072 0.000 1.265 61 G CA 1.292 46.446 45.100 0.090 0.000 0.998 61 G HN 1.335 nan 8.290 nan 0.000 0.551 62 S N 0.037 115.815 115.700 0.130 0.000 2.595 62 S HA 0.103 4.577 4.470 0.007 0.000 0.235 62 S C 2.144 176.640 174.600 -0.174 0.000 0.974 62 S CA 1.343 59.580 58.200 0.062 0.000 0.942 62 S CB 0.181 63.544 63.200 0.272 0.000 0.766 62 S HN 0.971 nan 8.310 nan 0.000 0.536 63 V N 2.472 122.394 119.914 0.014 0.000 2.568 63 V HA -0.215 3.910 4.120 0.007 0.000 0.253 63 V C 2.576 178.727 176.094 0.095 0.000 1.072 63 V CA 2.143 64.500 62.300 0.094 0.000 1.084 63 V CB -1.620 30.383 31.823 0.299 0.000 0.676 63 V HN 0.572 nan 8.190 nan 0.000 0.469 64 T N -0.358 114.210 114.554 0.023 0.000 2.778 64 T HA -0.267 4.088 4.350 0.007 0.000 0.269 64 T C 1.864 176.586 174.700 0.036 0.000 1.050 64 T CA 1.551 63.662 62.100 0.018 0.000 1.137 64 T CB -0.269 68.591 68.868 -0.014 0.000 0.860 64 T HN 0.552 nan 8.240 nan 0.000 0.468 65 K N 0.954 121.248 120.400 -0.176 0.000 2.103 65 K HA -0.050 4.274 4.320 0.007 0.000 0.207 65 K C 2.689 179.212 176.600 -0.129 0.000 1.048 65 K CA 1.374 57.416 56.287 -0.409 0.000 0.930 65 K CB -0.154 31.762 32.500 -0.974 0.000 0.716 65 K HN 0.216 nan 8.250 nan 0.000 0.444 66 S N 0.615 116.305 115.700 -0.017 0.000 2.383 66 S HA -0.054 4.420 4.470 0.007 0.000 0.227 66 S C 1.662 176.354 174.600 0.154 0.000 1.026 66 S CA 1.021 59.319 58.200 0.164 0.000 0.981 66 S CB -0.234 63.182 63.200 0.361 0.000 0.818 66 S HN 0.180 nan 8.310 nan 0.000 0.472 67 F N 2.149 122.078 119.950 -0.035 0.000 2.146 67 F HA -0.085 4.446 4.527 0.007 0.000 0.298 67 F C 2.780 178.663 175.800 0.139 0.000 1.096 67 F CA 0.999 58.921 58.000 -0.129 0.000 1.275 67 F CB -0.803 37.832 39.000 -0.608 0.000 1.008 67 F HN 0.084 nan 8.300 nan 0.000 0.480 68 S N 0.035 115.989 115.700 0.423 0.000 2.370 68 S HA -0.227 4.247 4.470 0.007 0.000 0.226 68 S C 2.350 177.157 174.600 0.345 0.000 1.033 68 S CA 1.137 59.616 58.200 0.464 0.000 1.011 68 S CB -0.765 62.754 63.200 0.531 0.000 0.852 68 S HN 0.381 nan 8.310 nan 0.000 0.457 69 A N 1.005 124.057 122.820 0.386 0.000 1.902 69 A HA -0.040 4.284 4.320 0.007 0.000 0.217 69 A C 2.338 180.026 177.584 0.173 0.000 1.181 69 A CA 1.438 53.659 52.037 0.307 0.000 0.623 69 A CB -0.882 18.324 19.000 0.342 0.000 0.818 69 A HN 0.341 nan 8.150 nan 0.000 0.443 70 V N -0.336 119.679 119.914 0.168 0.000 2.343 70 V HA -0.238 3.886 4.120 0.007 0.000 0.247 70 V C 2.589 178.734 176.094 0.086 0.000 1.051 70 V CA 2.006 64.370 62.300 0.106 0.000 1.036 70 V CB -0.710 31.191 31.823 0.131 0.000 0.654 70 V HN 0.383 nan 8.190 nan 0.000 0.451 71 V N -0.274 119.711 119.914 0.119 0.000 2.295 71 V HA -0.271 3.853 4.120 0.007 0.000 0.246 71 V C 2.307 178.400 176.094 -0.002 0.000 1.049 71 V CA 2.065 64.394 62.300 0.048 0.000 1.024 71 V CB -0.542 31.299 31.823 0.030 0.000 0.648 71 V HN 0.443 nan 8.190 nan 0.000 0.447 72 L N -0.817 120.411 121.223 0.007 0.000 2.046 72 L HA -0.196 4.148 4.340 0.007 0.000 0.208 72 L C 2.366 179.212 176.870 -0.041 0.000 1.077 72 L CA 1.504 56.318 54.840 -0.044 0.000 0.747 72 L CB -0.479 41.554 42.059 -0.043 0.000 0.896 72 L HN 0.307 nan 8.230 nan 0.000 0.432 73 L N -1.051 120.168 121.223 -0.007 0.000 2.156 73 L HA -0.182 4.162 4.340 0.007 0.000 0.208 73 L C 2.631 179.484 176.870 -0.028 0.000 1.095 73 L CA 0.939 55.769 54.840 -0.018 0.000 0.770 73 L CB -0.413 41.642 42.059 -0.006 0.000 0.914 73 L HN 0.325 nan 8.230 nan 0.000 0.439 74 Q N -0.066 119.721 119.800 -0.022 0.000 2.119 74 Q HA -0.164 4.180 4.340 0.007 0.000 0.201 74 Q C 2.346 178.320 176.000 -0.043 0.000 0.972 74 Q CA 1.179 56.966 55.803 -0.028 0.000 0.847 74 Q CB -0.092 28.635 28.738 -0.019 0.000 0.903 74 Q HN 0.543 nan 8.270 nan 0.000 0.433 75 L N -0.117 121.070 121.223 -0.060 0.000 2.141 75 L HA -0.158 4.186 4.340 0.007 0.000 0.209 75 L C 2.307 179.129 176.870 -0.080 0.000 1.094 75 L CA 0.627 55.416 54.840 -0.084 0.000 0.763 75 L CB -0.470 41.512 42.059 -0.127 0.000 0.908 75 L HN 0.093 nan 8.230 nan 0.000 0.437 76 V N -0.307 119.564 119.914 -0.071 0.000 2.295 76 V HA -0.284 3.840 4.120 0.007 0.000 0.246 76 V C 2.124 178.194 176.094 -0.040 0.000 1.049 76 V CA 1.864 64.131 62.300 -0.055 0.000 1.024 76 V CB -0.522 31.274 31.823 -0.045 0.000 0.648 76 V HN 0.413 nan 8.190 nan 0.000 0.447 77 D N 0.111 120.488 120.400 -0.037 0.000 2.158 77 D HA -0.180 4.464 4.640 0.007 0.000 0.197 77 D C 2.092 178.374 176.300 -0.029 0.000 0.995 77 D CA 1.305 55.287 54.000 -0.030 0.000 0.846 77 D CB -0.170 40.613 40.800 -0.029 0.000 0.941 77 D HN 0.580 nan 8.370 nan 0.000 0.456 78 E N -0.713 119.466 120.200 -0.035 0.000 2.502 78 E HA 0.175 4.529 4.350 0.007 0.000 0.194 78 E C 1.170 177.752 176.600 -0.031 0.000 1.062 78 E CA 0.357 56.738 56.400 -0.032 0.000 0.867 78 E CB 0.292 29.969 29.700 -0.038 0.000 0.888 78 E HN 0.286 nan 8.360 nan 0.000 0.510 79 G N 1.743 110.525 108.800 -0.031 0.000 2.143 79 G HA2 -0.336 3.629 3.960 0.007 0.000 0.249 79 G HA3 -0.336 3.629 3.960 0.007 0.000 0.249 79 G C 0.791 175.678 174.900 -0.023 0.000 0.981 79 G CA 0.554 45.642 45.100 -0.021 0.000 0.665 79 G HN 0.254 nan 8.290 nan 0.000 0.528 80 K N -1.263 119.107 120.400 -0.050 0.000 2.361 80 K HA 0.498 4.822 4.320 0.007 0.000 0.194 80 K C 0.296 176.822 176.600 -0.124 0.000 1.032 80 K CA 0.323 56.567 56.287 -0.072 0.000 1.048 80 K CB 0.632 33.071 32.500 -0.102 0.000 0.842 80 K HN 0.364 nan 8.250 nan 0.000 0.526 81 L N 0.512 121.665 121.223 -0.117 0.000 2.482 81 L HA 0.356 4.700 4.340 0.007 0.000 0.263 81 L C -2.183 174.666 176.870 -0.036 0.000 0.957 81 L CA -0.551 54.169 54.840 -0.201 0.000 0.836 81 L CB 2.163 44.053 42.059 -0.282 0.000 1.324 81 L HN -0.165 nan 8.230 nan 0.000 0.406 82 D N 4.293 124.743 120.400 0.084 0.000 2.344 82 D HA 0.294 4.938 4.640 0.007 0.000 0.239 82 D C 0.950 177.297 176.300 0.079 0.000 1.064 82 D CA -0.312 53.738 54.000 0.084 0.000 0.829 82 D CB 1.650 42.518 40.800 0.113 0.000 1.129 82 D HN 0.708 nan 8.370 nan 0.000 0.506 83 L N 2.334 123.574 121.223 0.028 0.000 2.191 83 L HA -0.109 4.235 4.340 0.007 0.000 0.212 83 L C 1.204 178.096 176.870 0.036 0.000 1.103 83 L CA 0.930 55.782 54.840 0.020 0.000 0.769 83 L CB 0.027 42.087 42.059 0.002 0.000 0.908 83 L HN 0.372 nan 8.230 nan 0.000 0.438 84 D N 0.033 120.456 120.400 0.038 0.000 2.349 84 D HA 0.164 4.808 4.640 0.007 0.000 0.214 84 D C 0.866 177.186 176.300 0.033 0.000 1.063 84 D CA 0.178 54.196 54.000 0.030 0.000 0.847 84 D CB 0.379 41.189 40.800 0.018 0.000 0.933 84 D HN 0.187 nan 8.370 nan 0.000 0.513 85 A N 0.794 123.653 122.820 0.065 0.000 2.386 85 A HA 0.275 4.599 4.320 0.007 0.000 0.248 85 A C 0.706 178.306 177.584 0.026 0.000 1.082 85 A CA -0.231 51.823 52.037 0.028 0.000 0.789 85 A CB 0.615 19.633 19.000 0.031 0.000 1.025 85 A HN 0.077 nan 8.150 nan 0.000 0.490 86 S N 0.841 116.512 115.700 -0.048 0.000 2.560 86 S HA 0.121 4.595 4.470 0.007 0.000 0.284 86 S C 1.329 175.922 174.600 -0.013 0.000 1.327 86 S CA -0.158 58.019 58.200 -0.038 0.000 1.055 86 S CB 0.330 63.488 63.200 -0.070 0.000 0.868 86 S HN 0.761 nan 8.310 nan 0.000 0.506 87 V N 4.747 124.681 119.914 0.033 0.000 2.324 87 V HA -0.182 3.942 4.120 0.007 0.000 0.250 87 V C 2.201 178.316 176.094 0.035 0.000 1.060 87 V CA 2.285 64.630 62.300 0.075 0.000 1.042 87 V CB -0.981 30.859 31.823 0.029 0.000 0.650 87 V HN 0.816 nan 8.190 nan 0.000 0.450 88 N N -0.343 118.343 118.700 -0.023 0.000 2.453 88 N HA -0.107 4.637 4.740 0.007 0.000 0.183 88 N C 1.789 177.236 175.510 -0.106 0.000 1.041 88 N CA 1.319 54.343 53.050 -0.043 0.000 0.900 88 N CB -0.461 38.003 38.487 -0.038 0.000 0.961 88 N HN 0.454 nan 8.380 nan 0.000 0.443 89 T N -0.164 114.260 114.554 -0.217 0.000 2.759 89 T HA -0.126 4.228 4.350 0.007 0.000 0.269 89 T C 1.126 175.575 174.700 -0.418 0.000 1.042 89 T CA 1.284 63.147 62.100 -0.395 0.000 1.140 89 T CB -0.198 68.272 68.868 -0.662 0.000 0.864 89 T HN 0.336 nan 8.240 nan 0.000 0.455 90 Y N -0.158 120.115 120.300 -0.045 0.000 2.503 90 Y HA 0.430 4.985 4.550 0.007 0.000 0.277 90 Y C 0.917 176.785 175.900 -0.054 0.000 1.102 90 Y CA -0.026 58.042 58.100 -0.053 0.000 1.261 90 Y CB 0.286 38.707 38.460 -0.065 0.000 1.096 90 Y HN 0.053 nan 8.280 nan 0.000 0.546 91 L N 3.313 124.584 121.223 0.081 0.000 2.495 91 L HA 0.366 4.710 4.340 0.007 0.000 0.248 91 L C -2.668 174.205 176.870 0.005 0.000 1.229 91 L CA -1.938 52.922 54.840 0.033 0.000 0.942 91 L CB 1.053 43.127 42.059 0.025 0.000 1.242 91 L HN -0.204 nan 8.230 nan 0.000 0.484 92 P HA 0.082 nan 4.420 nan 0.000 0.268 92 P C 0.972 178.266 177.300 -0.009 0.000 1.205 92 P CA 0.717 63.805 63.100 -0.019 0.000 0.771 92 P CB 1.306 32.992 31.700 -0.023 0.000 0.858 93 G N 1.706 110.499 108.800 -0.011 0.000 2.184 93 G HA2 -0.337 3.627 3.960 0.007 0.000 0.264 93 G HA3 -0.337 3.627 3.960 0.007 0.000 0.264 93 G C 0.621 175.523 174.900 0.003 0.000 0.975 93 G CA 0.409 45.507 45.100 -0.004 0.000 0.642 93 G HN 0.543 nan 8.290 nan 0.000 0.536 94 L N -0.089 121.136 121.223 0.005 0.000 2.023 94 L HA 0.431 4.776 4.340 0.007 0.000 0.205 94 L C 1.477 178.357 176.870 0.016 0.000 1.073 94 L CA 1.640 56.487 54.840 0.012 0.000 0.745 94 L CB -0.087 41.979 42.059 0.012 0.000 0.900 94 L HN 0.367 nan 8.230 nan 0.000 0.435 95 L N 0.339 121.570 121.223 0.013 0.000 2.344 95 L HA 0.333 4.677 4.340 0.007 0.000 0.272 95 L C -1.346 175.533 176.870 0.015 0.000 1.035 95 L CA -1.630 53.222 54.840 0.019 0.000 0.807 95 L CB 0.833 42.903 42.059 0.018 0.000 1.237 95 L HN -0.050 nan 8.230 nan 0.000 0.442 96 P HA -0.060 nan 4.420 nan 0.000 0.233 96 P C -0.255 177.052 177.300 0.011 0.000 1.167 96 P CA 0.782 63.891 63.100 0.015 0.000 0.770 96 P CB 0.346 32.059 31.700 0.020 0.000 0.837 97 D N 1.136 121.543 120.400 0.012 0.000 2.471 97 D HA 0.055 4.699 4.640 0.007 0.000 0.245 97 D C 0.337 176.639 176.300 0.002 0.000 1.116 97 D CA -0.416 53.589 54.000 0.009 0.000 0.853 97 D CB 0.930 41.739 40.800 0.015 0.000 1.123 97 D HN -0.132 nan 8.370 nan 0.000 0.540 98 D N 2.663 123.060 120.400 -0.005 0.000 2.352 98 D HA -0.053 4.591 4.640 0.007 0.000 0.232 98 D C 0.828 177.119 176.300 -0.016 0.000 1.055 98 D CA 0.200 54.190 54.000 -0.016 0.000 0.891 98 D CB 0.126 40.912 40.800 -0.023 0.000 0.897 98 D HN 0.257 nan 8.370 nan 0.000 0.529 99 R N -0.268 120.228 120.500 -0.006 0.000 2.334 99 R HA 0.372 4.716 4.340 0.007 0.000 0.212 99 R C 0.550 176.852 176.300 0.003 0.000 0.897 99 R CA -0.245 55.853 56.100 -0.004 0.000 1.056 99 R CB 0.410 30.712 30.300 0.002 0.000 1.046 99 R HN 0.180 nan 8.270 nan 0.000 0.513 100 I N 2.429 123.002 120.570 0.005 0.000 2.598 100 I HA -0.030 4.144 4.170 0.007 0.000 0.284 100 I C 0.809 176.930 176.117 0.006 0.000 1.140 100 I CA 0.252 61.557 61.300 0.009 0.000 1.420 100 I CB 0.708 38.715 38.000 0.010 0.000 1.387 100 I HN 0.183 nan 8.210 nan 0.000 0.553 101 T N 2.323 116.883 114.554 0.010 0.000 2.936 101 T HA 0.331 4.685 4.350 0.007 0.000 0.282 101 T C 1.090 175.795 174.700 0.009 0.000 1.003 101 T CA -0.899 61.211 62.100 0.016 0.000 1.005 101 T CB 1.864 70.744 68.868 0.020 0.000 1.097 101 T HN 0.229 nan 8.240 nan 0.000 0.532 102 V N 1.017 120.947 119.914 0.025 0.000 2.343 102 V HA -0.099 4.025 4.120 0.007 0.000 0.247 102 V C 3.002 179.076 176.094 -0.032 0.000 1.051 102 V CA 2.019 64.312 62.300 -0.012 0.000 1.036 102 V CB -0.978 30.850 31.823 0.009 0.000 0.654 102 V HN 0.920 nan 8.190 nan 0.000 0.451 103 R N -0.287 120.212 120.500 -0.002 0.000 2.081 103 R HA -0.201 4.143 4.340 0.007 0.000 0.235 103 R C 2.415 178.727 176.300 0.020 0.000 1.131 103 R CA 1.803 57.910 56.100 0.011 0.000 0.960 103 R CB -0.159 30.154 30.300 0.022 0.000 0.856 103 R HN 0.604 nan 8.270 nan 0.000 0.436 104 Q N -0.461 119.349 119.800 0.016 0.000 2.084 104 Q HA -0.128 4.216 4.340 0.007 0.000 0.202 104 Q C 2.164 178.155 176.000 -0.014 0.000 0.978 104 Q CA 1.674 57.492 55.803 0.025 0.000 0.844 104 Q CB 0.035 28.788 28.738 0.025 0.000 0.898 104 Q HN 0.182 nan 8.270 nan 0.000 0.426 105 V N 0.837 120.710 119.914 -0.068 0.000 2.295 105 V HA -0.275 3.849 4.120 0.007 0.000 0.246 105 V C 2.094 178.029 176.094 -0.266 0.000 1.049 105 V CA 1.765 63.967 62.300 -0.163 0.000 1.024 105 V CB -0.382 31.329 31.823 -0.185 0.000 0.648 105 V HN 0.445 nan 8.190 nan 0.000 0.447 106 M N 0.388 119.872 119.600 -0.194 0.000 2.460 106 M HA -0.071 4.413 4.480 0.007 0.000 0.263 106 M C 1.752 178.171 176.300 0.197 0.000 1.071 106 M CA 1.629 56.876 55.300 -0.089 0.000 1.096 106 M CB -0.286 32.325 32.600 0.019 0.000 1.408 106 M HN 0.533 nan 8.290 nan 0.000 0.463 107 S N -2.224 113.554 115.700 0.130 0.000 2.568 107 S HA 0.092 4.566 4.470 0.007 0.000 0.232 107 S C 0.252 175.006 174.600 0.256 0.000 0.975 107 S CA -0.509 57.889 58.200 0.331 0.000 0.949 107 S CB -0.339 63.045 63.200 0.307 0.000 0.829 107 S HN 0.515 nan 8.310 nan 0.000 0.479 108 H N 1.035 120.179 119.070 0.123 0.000 2.839 108 H HA -0.103 4.457 4.556 0.007 0.000 0.298 108 H C 0.250 175.557 175.328 -0.035 0.000 1.224 108 H CA 1.025 57.026 56.048 -0.077 0.000 1.144 108 H CB -1.680 27.856 29.762 -0.376 0.000 1.372 108 H HN 0.594 nan 8.280 nan 0.000 0.408 109 R N 0.158 120.724 120.500 0.109 0.000 2.546 109 R HA 0.109 4.453 4.340 0.007 0.000 0.320 109 R C 1.640 177.976 176.300 0.059 0.000 1.021 109 R CA 0.691 56.855 56.100 0.106 0.000 1.088 109 R CB 0.578 30.963 30.300 0.143 0.000 1.278 109 R HN 0.320 nan 8.270 nan 0.000 0.557 110 S N -0.914 114.806 115.700 0.032 0.000 2.496 110 S HA 0.067 4.541 4.470 0.007 0.000 0.224 110 S C 1.598 176.218 174.600 0.033 0.000 0.996 110 S CA 0.590 58.805 58.200 0.024 0.000 0.927 110 S CB 0.412 63.614 63.200 0.004 0.000 0.774 110 S HN 0.431 nan 8.310 nan 0.000 0.524 111 G N 1.040 109.860 108.800 0.033 0.000 2.179 111 G HA2 -0.241 3.724 3.960 0.007 0.000 0.260 111 G HA3 -0.241 3.724 3.960 0.007 0.000 0.260 111 G C -0.007 174.930 174.900 0.063 0.000 0.977 111 G CA 0.301 45.428 45.100 0.045 0.000 0.641 111 G HN 0.554 nan 8.290 nan 0.000 0.533 112 L N 0.377 121.634 121.223 0.056 0.000 2.455 112 L HA 0.356 4.701 4.340 0.007 0.000 0.272 112 L C 1.079 178.008 176.870 0.099 0.000 1.174 112 L CA -0.988 53.907 54.840 0.091 0.000 0.869 112 L CB 0.359 42.465 42.059 0.078 0.000 1.130 112 L HN 0.252 nan 8.230 nan 0.000 0.474 113 Y N 3.119 123.431 120.300 0.019 0.000 2.497 113 Y HA -0.034 4.521 4.550 0.007 0.000 0.334 113 Y C 0.440 176.311 175.900 -0.047 0.000 1.199 113 Y CA -0.247 57.831 58.100 -0.036 0.000 1.425 113 Y CB 0.567 38.992 38.460 -0.058 0.000 1.291 113 Y HN 0.488 nan 8.280 nan 0.000 0.562 114 D N 5.408 125.295 120.400 -0.854 0.000 2.365 114 D HA -0.028 4.616 4.640 0.007 0.000 0.237 114 D C 0.461 176.281 176.300 -0.801 0.000 1.190 114 D CA -0.204 53.395 54.000 -0.668 0.000 0.867 114 D CB 0.102 40.582 40.800 -0.533 0.000 1.050 114 D HN 0.677 nan 8.370 nan 0.000 0.491 115 Y N 1.504 121.681 120.300 -0.205 0.000 2.384 115 Y HA -0.180 4.374 4.550 0.007 0.000 0.289 115 Y C 2.059 177.876 175.900 -0.139 0.000 1.152 115 Y CA 1.369 59.437 58.100 -0.053 0.000 1.258 115 Y CB -1.186 37.278 38.460 0.007 0.000 0.979 115 Y HN 0.298 nan 8.280 nan 0.000 0.549 116 T N -2.598 111.510 114.554 -0.744 0.000 3.007 116 T HA -0.112 4.242 4.350 0.007 0.000 0.270 116 T C 1.300 175.835 174.700 -0.274 0.000 1.107 116 T CA 1.161 62.984 62.100 -0.462 0.000 1.118 116 T CB -0.551 68.184 68.868 -0.222 0.000 0.889 116 T HN 0.340 nan 8.240 nan 0.000 0.506 117 N N 1.845 120.390 118.700 -0.257 0.000 2.309 117 N HA -0.025 4.719 4.740 0.007 0.000 0.182 117 N C 1.337 176.825 175.510 -0.037 0.000 1.018 117 N CA 1.087 54.061 53.050 -0.127 0.000 0.876 117 N CB -0.280 38.095 38.487 -0.187 0.000 0.972 117 N HN 0.482 nan 8.380 nan 0.000 0.434 118 D N -0.093 120.299 120.400 -0.015 0.000 2.137 118 D HA 0.017 4.661 4.640 0.007 0.000 0.202 118 D C 1.881 178.124 176.300 -0.095 0.000 0.970 118 D CA 0.670 54.695 54.000 0.042 0.000 0.837 118 D CB -0.132 40.761 40.800 0.155 0.000 0.981 118 D HN 0.244 nan 8.370 nan 0.000 0.475 119 M N -0.542 118.874 119.600 -0.306 0.000 2.159 119 M HA -0.103 4.381 4.480 0.007 0.000 0.263 119 M C 0.540 176.508 176.300 -0.554 0.000 1.063 119 M CA 1.204 56.138 55.300 -0.611 0.000 1.110 119 M CB 0.020 31.856 32.600 -1.273 0.000 1.374 119 M HN -0.074 nan 8.290 nan 0.000 0.411 120 F N -0.911 118.995 119.950 -0.073 0.000 2.772 120 F HA 0.422 4.953 4.527 0.007 0.000 0.302 120 F C 1.653 177.433 175.800 -0.034 0.000 1.136 120 F CA -0.631 57.322 58.000 -0.078 0.000 1.322 120 F CB -1.268 37.645 39.000 -0.144 0.000 0.967 120 F HN -0.032 nan 8.300 nan 0.000 0.513 121 A N -0.506 122.368 122.820 0.090 0.000 1.986 121 A HA -0.156 4.168 4.320 0.007 0.000 0.220 121 A C 1.162 178.795 177.584 0.081 0.000 1.171 121 A CA 1.279 53.362 52.037 0.077 0.000 0.640 121 A CB -0.386 18.647 19.000 0.056 0.000 0.811 121 A HN 0.427 nan 8.150 nan 0.000 0.451 122 Q N -1.026 118.830 119.800 0.093 0.000 2.333 122 Q HA 0.362 4.706 4.340 0.007 0.000 0.265 122 Q C 0.324 176.395 176.000 0.119 0.000 0.989 122 Q CA -0.227 55.629 55.803 0.087 0.000 0.842 122 Q CB 1.630 30.410 28.738 0.071 0.000 1.262 122 Q HN 0.315 nan 8.270 nan 0.000 0.451 123 T N 0.868 115.474 114.554 0.086 0.000 2.643 123 T HA -0.130 4.224 4.350 0.007 0.000 0.264 123 T C 1.722 176.483 174.700 0.101 0.000 1.045 123 T CA 1.340 63.479 62.100 0.064 0.000 1.155 123 T CB 0.093 68.961 68.868 0.001 0.000 0.863 123 T HN 0.327 nan 8.240 nan 0.000 0.420 124 V N 2.104 122.074 119.914 0.093 0.000 2.346 124 V HA -0.038 4.086 4.120 0.007 0.000 0.244 124 V C -0.652 175.548 176.094 0.176 0.000 1.037 124 V CA 1.350 63.736 62.300 0.144 0.000 1.029 124 V CB -1.393 30.488 31.823 0.097 0.000 0.663 124 V HN 0.343 nan 8.190 nan 0.000 0.454 125 P HA -0.121 nan 4.420 nan 0.000 0.216 125 P C 1.715 179.092 177.300 0.128 0.000 1.150 125 P CA 1.858 65.021 63.100 0.105 0.000 0.837 125 P CB -0.285 31.461 31.700 0.077 0.000 0.786 126 G N -1.005 107.907 108.800 0.186 0.000 2.402 126 G HA2 -0.279 3.685 3.960 0.007 0.000 0.216 126 G HA3 -0.279 3.685 3.960 0.007 0.000 0.216 126 G C 1.389 176.493 174.900 0.340 0.000 1.162 126 G CA 0.280 45.531 45.100 0.251 0.000 0.777 126 G HN 0.181 nan 8.290 nan 0.000 0.539 127 F N 1.556 121.612 119.950 0.177 0.000 2.095 127 F HA -0.056 4.475 4.527 0.006 0.000 0.298 127 F C 2.453 178.321 175.800 0.114 0.000 1.104 127 F CA 2.024 60.086 58.000 0.103 0.000 1.232 127 F CB -0.308 38.684 39.000 -0.014 0.000 0.987 127 F HN 0.308 nan 8.300 nan 0.000 0.475 128 E N -0.163 119.992 120.200 -0.074 0.000 2.153 128 E HA -0.223 4.131 4.350 0.007 0.000 0.194 128 E C 2.284 178.805 176.600 -0.130 0.000 0.988 128 E CA 1.385 57.679 56.400 -0.178 0.000 0.811 128 E CB -0.222 29.469 29.700 -0.014 0.000 0.746 128 E HN 0.552 nan 8.360 nan 0.000 0.466 129 S N -0.060 115.622 115.700 -0.031 0.000 2.368 129 S HA -0.128 4.346 4.470 0.007 0.000 0.224 129 S C 2.083 176.692 174.600 0.015 0.000 1.029 129 S CA 1.321 59.521 58.200 0.001 0.000 0.988 129 S CB -0.252 62.968 63.200 0.035 0.000 0.838 129 S HN 0.269 nan 8.310 nan 0.000 0.462 130 V N 0.791 120.737 119.914 0.053 0.000 3.590 130 V HA 0.286 4.410 4.120 0.007 0.000 0.265 130 V C 2.417 178.605 176.094 0.156 0.000 1.239 130 V CA 0.437 62.858 62.300 0.203 0.000 1.117 130 V CB -0.879 31.147 31.823 0.338 0.000 0.818 130 V HN 0.605 nan 8.190 nan 0.000 0.451 131 R N 3.216 123.649 120.500 -0.112 0.000 2.120 131 R HA -0.087 4.258 4.340 0.007 0.000 0.234 131 R C 1.418 177.704 176.300 -0.023 0.000 1.123 131 R CA 2.037 58.044 56.100 -0.155 0.000 0.975 131 R CB -0.833 29.010 30.300 -0.760 0.000 0.866 131 R HN 0.695 nan 8.270 nan 0.000 0.446 132 N N 0.640 119.304 118.700 -0.059 0.000 2.234 132 N HA 0.086 4.830 4.740 0.007 0.000 0.227 132 N C -0.711 174.759 175.510 -0.068 0.000 1.151 132 N CA -0.270 52.749 53.050 -0.052 0.000 0.865 132 N CB 0.458 38.903 38.487 -0.070 0.000 1.066 132 N HN 0.152 nan 8.380 nan 0.000 0.515 133 K N 0.265 120.627 120.400 -0.063 0.000 2.118 133 K HA 0.446 4.771 4.320 0.007 0.000 0.267 133 K C -0.733 175.742 176.600 -0.208 0.000 0.991 133 K CA -0.672 55.480 56.287 -0.225 0.000 0.916 133 K CB 2.232 34.474 32.500 -0.429 0.000 1.041 133 K HN -0.166 nan 8.250 nan 0.000 0.455 134 V N 4.241 123.975 119.914 -0.300 0.000 2.378 134 V HA 0.353 4.477 4.120 0.007 0.000 0.288 134 V C -0.851 175.089 176.094 -0.258 0.000 1.016 134 V CA -0.725 61.478 62.300 -0.162 0.000 0.840 134 V CB 0.389 32.142 31.823 -0.117 0.000 0.994 134 V HN 0.530 nan 8.190 nan 0.000 0.431 135 F N 2.318 122.305 119.950 0.062 0.000 2.458 135 F HA 0.593 5.124 4.527 0.007 0.000 0.330 135 F C 0.995 176.783 175.800 -0.021 0.000 1.082 135 F CA -0.420 57.586 58.000 0.009 0.000 0.995 135 F CB 1.987 40.976 39.000 -0.019 0.000 1.170 135 F HN 0.551 nan 8.300 nan 0.000 0.478 136 S N 1.187 116.989 115.700 0.170 0.000 2.624 136 S HA 0.181 4.655 4.470 0.007 0.000 0.263 136 S C 0.741 175.363 174.600 0.036 0.000 1.287 136 S CA -0.434 57.828 58.200 0.102 0.000 0.990 136 S CB 0.444 63.713 63.200 0.116 0.000 0.950 136 S HN 0.572 nan 8.310 nan 0.000 0.561 137 Y N 0.545 120.883 120.300 0.064 0.000 2.128 137 Y HA -0.141 4.412 4.550 0.006 0.000 0.284 137 Y C 3.024 178.921 175.900 -0.005 0.000 1.154 137 Y CA 2.105 60.214 58.100 0.015 0.000 1.149 137 Y CB -0.669 37.794 38.460 0.006 0.000 0.976 137 Y HN 0.755 nan 8.280 nan 0.000 0.505 138 Q N 0.701 120.600 119.800 0.165 0.000 2.135 138 Q HA -0.187 4.158 4.340 0.007 0.000 0.204 138 Q C 1.518 177.547 176.000 0.049 0.000 0.981 138 Q CA 2.063 57.921 55.803 0.091 0.000 0.856 138 Q CB -0.365 28.421 28.738 0.080 0.000 0.902 138 Q HN 0.369 nan 8.270 nan 0.000 0.425 139 D N -0.238 120.199 120.400 0.062 0.000 2.123 139 D HA -0.170 4.474 4.640 0.007 0.000 0.196 139 D C 1.840 178.098 176.300 -0.071 0.000 0.992 139 D CA 1.382 55.420 54.000 0.062 0.000 0.833 139 D CB -0.159 40.769 40.800 0.213 0.000 0.954 139 D HN 0.345 nan 8.370 nan 0.000 0.455 140 L N 0.428 121.529 121.223 -0.202 0.000 2.109 140 L HA -0.106 4.239 4.340 0.007 0.000 0.207 140 L C 2.416 179.072 176.870 -0.357 0.000 1.086 140 L CA 0.342 54.854 54.840 -0.547 0.000 0.760 140 L CB -0.224 41.426 42.059 -0.683 0.000 0.910 140 L HN 0.021 nan 8.230 nan 0.000 0.437 141 I N 0.004 120.505 120.570 -0.114 0.000 2.163 141 I HA -0.258 3.916 4.170 0.007 0.000 0.243 141 I C 2.545 178.669 176.117 0.012 0.000 1.085 141 I CA 1.727 63.023 61.300 -0.008 0.000 1.347 141 I CB -1.507 36.515 38.000 0.035 0.000 1.044 141 I HN 0.258 nan 8.210 nan 0.000 0.408 142 T N 1.699 116.254 114.554 0.001 0.000 2.788 142 T HA -0.120 4.234 4.350 0.007 0.000 0.268 142 T C 2.153 176.877 174.700 0.040 0.000 1.044 142 T CA 1.064 63.178 62.100 0.025 0.000 1.139 142 T CB -0.295 68.588 68.868 0.025 0.000 0.867 142 T HN 0.236 nan 8.240 nan 0.000 0.454 143 L N 0.697 121.923 121.223 0.005 0.000 2.046 143 L HA -0.111 4.234 4.340 0.007 0.000 0.208 143 L C 2.871 179.868 176.870 0.212 0.000 1.077 143 L CA 1.162 56.042 54.840 0.068 0.000 0.747 143 L CB -0.599 41.439 42.059 -0.034 0.000 0.896 143 L HN 0.293 nan 8.230 nan 0.000 0.432 144 S N 0.208 116.039 115.700 0.218 0.000 2.356 144 S HA -0.141 4.333 4.470 0.007 0.000 0.223 144 S C 1.899 176.673 174.600 0.291 0.000 1.032 144 S CA 1.153 59.570 58.200 0.362 0.000 1.005 144 S CB -0.182 63.206 63.200 0.313 0.000 0.867 144 S HN 0.347 nan 8.310 nan 0.000 0.449 145 L N 0.767 122.093 121.223 0.170 0.000 2.465 145 L HA 0.071 4.415 4.340 0.007 0.000 0.224 145 L C 2.331 179.246 176.870 0.075 0.000 1.145 145 L CA 0.614 55.522 54.840 0.114 0.000 0.834 145 L CB -0.326 41.777 42.059 0.073 0.000 0.944 145 L HN 0.303 nan 8.230 nan 0.000 0.451 146 K N -0.916 119.530 120.400 0.076 0.000 2.280 146 K HA -0.070 4.254 4.320 0.007 0.000 0.202 146 K C 0.541 177.035 176.600 -0.176 0.000 1.047 146 K CA 0.719 56.981 56.287 -0.041 0.000 0.942 146 K CB -0.058 32.404 32.500 -0.063 0.000 0.739 146 K HN 0.430 nan 8.250 nan 0.000 0.457 147 H N -0.941 118.041 119.070 -0.146 0.000 2.508 147 H HA 0.221 4.781 4.556 0.007 0.000 0.344 147 H C 0.635 175.888 175.328 -0.126 0.000 1.192 147 H CA -0.501 55.385 56.048 -0.270 0.000 1.290 147 H CB 1.415 30.735 29.762 -0.736 0.000 1.571 147 H HN 0.114 nan 8.280 nan 0.000 0.555 148 G N 0.174 108.985 108.800 0.018 0.000 2.508 148 G HA2 0.335 4.299 3.960 0.007 0.000 0.278 148 G HA3 0.335 4.299 3.960 0.007 0.000 0.278 148 G C 0.199 175.156 174.900 0.096 0.000 1.389 148 G CA -0.283 44.843 45.100 0.043 0.000 1.050 148 G HN 0.499 nan 8.290 nan 0.000 0.522 149 V N -2.425 117.540 119.914 0.085 0.000 3.133 149 V HA 0.503 4.627 4.120 0.007 0.000 0.305 149 V C 1.302 177.455 176.094 0.100 0.000 1.084 149 V CA 0.578 62.939 62.300 0.102 0.000 1.089 149 V CB 1.061 32.929 31.823 0.074 0.000 1.073 149 V HN 0.929 nan 8.190 nan 0.000 0.477 150 T N -1.438 113.179 114.554 0.106 0.000 3.022 150 T HA 0.253 4.607 4.350 0.007 0.000 0.250 150 T C 0.459 175.200 174.700 0.068 0.000 1.060 150 T CA 0.356 62.515 62.100 0.098 0.000 1.013 150 T CB -0.766 68.166 68.868 0.108 0.000 0.982 150 T HN 1.068 nan 8.240 nan 0.000 0.508 151 N N -0.034 118.702 118.700 0.060 0.000 3.185 151 N HA 0.422 5.166 4.740 0.007 0.000 0.238 151 N C -1.240 174.298 175.510 0.047 0.000 1.451 151 N CA -0.864 52.217 53.050 0.051 0.000 0.888 151 N CB 1.262 39.780 38.487 0.052 0.000 1.413 151 N HN 0.156 nan 8.380 nan 0.000 0.511 152 A N 0.321 123.167 122.820 0.044 0.000 2.466 152 A HA 0.403 4.727 4.320 0.007 0.000 0.238 152 A C -2.241 175.368 177.584 0.041 0.000 1.074 152 A CA -0.592 51.469 52.037 0.039 0.000 0.774 152 A CB -0.811 18.211 19.000 0.036 0.000 1.015 152 A HN 0.510 nan 8.150 nan 0.000 0.498 153 P HA 0.255 nan 4.420 nan 0.000 0.265 153 P C 1.039 178.364 177.300 0.042 0.000 1.193 153 P CA 1.746 64.868 63.100 0.036 0.000 0.765 153 P CB 0.632 32.348 31.700 0.028 0.000 0.823 154 G N 2.710 111.541 108.800 0.051 0.000 2.212 154 G HA2 -0.358 3.606 3.960 0.007 0.000 0.266 154 G HA3 -0.358 3.606 3.960 0.007 0.000 0.266 154 G C 1.093 176.038 174.900 0.075 0.000 0.978 154 G CA 0.433 45.571 45.100 0.063 0.000 0.632 154 G HN 0.686 nan 8.290 nan 0.000 0.537 155 A N -0.655 122.207 122.820 0.070 0.000 2.072 155 A HA 0.751 5.075 4.320 0.007 0.000 0.216 155 A C 1.298 178.935 177.584 0.088 0.000 1.156 155 A CA 1.910 53.989 52.037 0.071 0.000 0.701 155 A CB -0.019 19.015 19.000 0.058 0.000 0.816 155 A HN 2.330 nan 8.150 nan 0.000 0.458 156 A N -1.671 121.213 122.820 0.107 0.000 2.547 156 A HA 0.477 4.801 4.320 0.007 0.000 0.298 156 A C -1.150 176.535 177.584 0.169 0.000 1.062 156 A CA -0.526 51.587 52.037 0.127 0.000 0.748 156 A CB 0.088 19.141 19.000 0.090 0.000 1.288 156 A HN 0.639 nan 8.150 nan 0.000 0.396 157 Y N 2.167 122.522 120.300 0.091 0.000 2.402 157 Y HA 0.546 5.100 4.550 0.007 0.000 0.333 157 Y C 0.470 176.420 175.900 0.084 0.000 1.076 157 Y CA 0.829 58.993 58.100 0.107 0.000 1.299 157 Y CB 0.970 39.503 38.460 0.122 0.000 1.197 157 Y HN 0.846 nan 8.280 nan 0.000 0.517 158 S N 6.978 122.350 115.700 -0.547 0.000 2.673 158 S HA 0.184 4.658 4.470 0.007 0.000 0.256 158 S C -1.540 172.720 174.600 -0.566 0.000 1.141 158 S CA -0.610 57.320 58.200 -0.450 0.000 1.109 158 S CB -0.220 62.886 63.200 -0.158 0.000 1.101 158 S HN 0.662 nan 8.310 nan 0.000 0.471 159 Y N 4.000 123.765 120.300 -0.891 0.000 2.717 159 Y HA 0.393 4.947 4.550 0.007 0.000 0.330 159 Y C 0.316 175.942 175.900 -0.457 0.000 1.217 159 Y CA 1.281 58.858 58.100 -0.872 0.000 1.506 159 Y CB 0.547 38.627 38.460 -0.633 0.000 1.268 159 Y HN 0.594 nan 8.280 nan 0.000 0.561 160 S N 5.520 120.790 115.700 -0.717 0.000 2.603 160 S HA 0.259 4.733 4.470 0.007 0.000 0.274 160 S C 0.178 174.632 174.600 -0.243 0.000 1.168 160 S CA -0.962 57.037 58.200 -0.334 0.000 0.963 160 S CB 0.606 63.723 63.200 -0.139 0.000 1.078 160 S HN 0.882 nan 8.310 nan 0.000 0.477 161 N N 2.616 121.197 118.700 -0.198 0.000 2.205 161 N HA -0.109 4.635 4.740 0.007 0.000 0.186 161 N C 1.428 177.060 175.510 0.202 0.000 1.015 161 N CA 1.870 54.935 53.050 0.026 0.000 0.862 161 N CB -0.355 38.128 38.487 -0.006 0.000 0.986 161 N HN 0.719 nan 8.380 nan 0.000 0.429 162 T N 1.149 115.815 114.554 0.186 0.000 2.737 162 T HA -0.143 4.211 4.350 0.007 0.000 0.269 162 T C 1.594 176.394 174.700 0.166 0.000 1.040 162 T CA 1.338 63.619 62.100 0.302 0.000 1.142 162 T CB -0.416 68.596 68.868 0.239 0.000 0.861 162 T HN 0.447 nan 8.240 nan 0.000 0.456 163 N N 0.140 118.902 118.700 0.104 0.000 2.149 163 N HA -0.055 4.689 4.740 0.007 0.000 0.188 163 N C 1.185 176.572 175.510 -0.205 0.000 1.019 163 N CA 1.109 54.124 53.050 -0.059 0.000 0.857 163 N CB -0.217 38.204 38.487 -0.109 0.000 0.997 163 N HN 0.317 nan 8.380 nan 0.000 0.426 164 F N -0.330 119.660 119.950 0.066 0.000 2.776 164 F HA 0.151 4.682 4.527 0.007 0.000 0.300 164 F C 1.713 177.603 175.800 0.151 0.000 1.116 164 F CA -0.077 57.980 58.000 0.095 0.000 1.375 164 F CB 0.174 39.247 39.000 0.122 0.000 1.109 164 F HN -0.149 nan 8.300 nan 0.000 0.585 165 V N -0.884 119.194 119.914 0.274 0.000 2.307 165 V HA -0.239 3.885 4.120 0.007 0.000 0.245 165 V C 2.278 178.452 176.094 0.134 0.000 1.045 165 V CA 1.553 64.041 62.300 0.314 0.000 1.024 165 V CB -0.675 31.324 31.823 0.293 0.000 0.651 165 V HN 0.123 nan 8.190 nan 0.000 0.449 166 V N 0.556 120.486 119.914 0.026 0.000 2.332 166 V HA -0.311 3.814 4.120 0.007 0.000 0.248 166 V C 2.740 178.732 176.094 -0.169 0.000 1.055 166 V CA 2.091 64.346 62.300 -0.076 0.000 1.038 166 V CB -1.265 30.505 31.823 -0.088 0.000 0.651 166 V HN 0.567 nan 8.190 nan 0.000 0.450 167 A N 0.572 123.255 122.820 -0.228 0.000 1.883 167 A HA -0.148 4.176 4.320 0.007 0.000 0.217 167 A C 2.446 179.909 177.584 -0.201 0.000 1.186 167 A CA 2.142 54.025 52.037 -0.257 0.000 0.624 167 A CB -1.288 17.507 19.000 -0.341 0.000 0.822 167 A HN 0.542 nan 8.150 nan 0.000 0.444 168 G N -1.195 107.495 108.800 -0.184 0.000 2.422 168 G HA2 -0.214 3.750 3.960 0.007 0.000 0.218 168 G HA3 -0.214 3.750 3.960 0.007 0.000 0.218 168 G C 1.649 176.140 174.900 -0.683 0.000 1.146 168 G CA 1.126 45.990 45.100 -0.392 0.000 0.769 168 G HN 0.460 nan 8.290 nan 0.000 0.547 169 M N -0.219 118.974 119.600 -0.678 0.000 2.175 169 M HA 0.118 4.602 4.480 0.007 0.000 0.264 169 M C 2.444 178.561 176.300 -0.305 0.000 1.063 169 M CA 0.998 55.992 55.300 -0.509 0.000 1.119 169 M CB -0.113 32.308 32.600 -0.299 0.000 1.377 169 M HN 0.202 nan 8.290 nan 0.000 0.415 170 L N -0.223 120.845 121.223 -0.258 0.000 2.027 170 L HA -0.235 4.110 4.340 0.007 0.000 0.206 170 L C 2.253 178.975 176.870 -0.247 0.000 1.074 170 L CA 1.225 55.930 54.840 -0.225 0.000 0.745 170 L CB -0.575 41.347 42.059 -0.227 0.000 0.898 170 L HN 0.321 nan 8.230 nan 0.000 0.433 171 I N -0.249 120.166 120.570 -0.258 0.000 2.151 171 I HA -0.325 3.849 4.170 0.007 0.000 0.243 171 I C 2.484 178.455 176.117 -0.243 0.000 1.080 171 I CA 1.570 62.722 61.300 -0.247 0.000 1.339 171 I CB -0.332 37.510 38.000 -0.263 0.000 1.039 171 I HN 0.311 nan 8.210 nan 0.000 0.409 172 E N 0.420 120.462 120.200 -0.262 0.000 2.107 172 E HA -0.250 4.104 4.350 0.007 0.000 0.191 172 E C 2.052 178.546 176.600 -0.176 0.000 0.982 172 E CA 0.905 57.181 56.400 -0.207 0.000 0.809 172 E CB -0.024 29.555 29.700 -0.201 0.000 0.756 172 E HN 0.232 nan 8.360 nan 0.000 0.459 173 K N 1.496 121.794 120.400 -0.172 0.000 2.025 173 K HA -0.081 4.243 4.320 0.007 0.000 0.207 173 K C 1.892 178.410 176.600 -0.137 0.000 1.049 173 K CA 1.087 57.299 56.287 -0.125 0.000 0.933 173 K CB -0.246 32.198 32.500 -0.093 0.000 0.714 173 K HN 0.056 nan 8.250 nan 0.000 0.438 174 L N 0.403 121.524 121.223 -0.171 0.000 2.313 174 L HA -0.030 4.315 4.340 0.007 0.000 0.214 174 L C 2.078 178.830 176.870 -0.196 0.000 1.119 174 L CA 1.484 56.220 54.840 -0.173 0.000 0.809 174 L CB -0.557 41.366 42.059 -0.227 0.000 0.933 174 L HN 0.421 nan 8.230 nan 0.000 0.449 175 T N -4.674 109.734 114.554 -0.244 0.000 3.037 175 T HA 0.186 4.540 4.350 0.007 0.000 0.252 175 T C 1.572 175.935 174.700 -0.561 0.000 1.073 175 T CA 0.553 62.437 62.100 -0.360 0.000 1.091 175 T CB 0.567 69.245 68.868 -0.317 0.000 0.935 175 T HN 0.372 nan 8.240 nan 0.000 0.488 176 G N 1.133 109.716 108.800 -0.360 0.000 2.168 176 G HA2 -0.235 3.729 3.960 0.007 0.000 0.263 176 G HA3 -0.235 3.729 3.960 0.007 0.000 0.263 176 G C -0.058 174.707 174.900 -0.224 0.000 0.977 176 G CA 0.603 45.531 45.100 -0.286 0.000 0.659 176 G HN 0.837 nan 8.290 nan 0.000 0.533 177 H N -0.302 118.716 119.070 -0.087 0.000 2.771 177 H HA 0.661 5.222 4.556 0.008 0.000 0.367 177 H C 0.687 175.949 175.328 -0.110 0.000 1.172 177 H CA -0.496 55.500 56.048 -0.088 0.000 1.186 177 H CB 1.531 31.232 29.762 -0.102 0.000 1.790 177 H HN 0.362 nan 8.280 nan 0.000 0.556 178 S N 0.098 115.833 115.700 0.058 0.000 2.593 178 S HA 0.002 4.476 4.470 0.007 0.000 0.269 178 S C 1.601 176.104 174.600 -0.163 0.000 1.334 178 S CA -0.202 57.986 58.200 -0.021 0.000 1.015 178 S CB 0.941 64.158 63.200 0.029 0.000 0.912 178 S HN 0.601 nan 8.310 nan 0.000 0.541 179 V N -0.646 119.102 119.914 -0.277 0.000 2.490 179 V HA -0.021 4.103 4.120 0.007 0.000 0.250 179 V C 2.577 178.187 176.094 -0.806 0.000 1.061 179 V CA 1.697 63.586 62.300 -0.685 0.000 1.064 179 V CB -2.047 29.266 31.823 -0.851 0.000 0.670 179 V HN 1.021 nan 8.190 nan 0.000 0.461 180 A N 0.762 123.361 122.820 -0.368 0.000 1.902 180 A HA -0.172 4.152 4.320 0.007 0.000 0.217 180 A C 2.368 179.860 177.584 -0.153 0.000 1.181 180 A CA 2.693 54.664 52.037 -0.109 0.000 0.623 180 A CB -1.363 17.771 19.000 0.224 0.000 0.818 180 A HN 0.555 nan 8.150 nan 0.000 0.443 181 T N -0.160 114.308 114.554 -0.143 0.000 2.746 181 T HA -0.103 4.251 4.350 0.007 0.000 0.267 181 T C 1.852 176.435 174.700 -0.195 0.000 1.039 181 T CA 1.477 63.492 62.100 -0.143 0.000 1.142 181 T CB -0.200 68.582 68.868 -0.142 0.000 0.866 181 T HN 0.473 nan 8.240 nan 0.000 0.444 182 E N 0.439 120.487 120.200 -0.253 0.000 2.072 182 E HA -0.071 4.283 4.350 0.007 0.000 0.191 182 E C 2.092 178.530 176.600 -0.271 0.000 0.985 182 E CA 1.054 57.311 56.400 -0.237 0.000 0.801 182 E CB -0.401 29.134 29.700 -0.274 0.000 0.750 182 E HN 0.559 nan 8.360 nan 0.000 0.452 183 Y N 1.362 121.410 120.300 -0.419 0.000 2.128 183 Y HA -0.215 4.339 4.550 0.006 0.000 0.284 183 Y C 2.673 177.988 175.900 -0.975 0.000 1.154 183 Y CA 1.318 58.960 58.100 -0.762 0.000 1.149 183 Y CB -0.996 36.781 38.460 -1.138 0.000 0.976 183 Y HN 0.098 nan 8.280 nan 0.000 0.505 184 Q N 0.600 120.070 119.800 -0.551 0.000 2.020 184 Q HA -0.174 4.170 4.340 0.007 0.000 0.202 184 Q C 1.637 177.557 176.000 -0.134 0.000 0.982 184 Q CA 2.276 57.912 55.803 -0.279 0.000 0.838 184 Q CB -0.470 28.230 28.738 -0.063 0.000 0.899 184 Q HN 0.609 nan 8.270 nan 0.000 0.423 185 N N -1.229 117.397 118.700 -0.123 0.000 2.354 185 N HA -0.012 4.732 4.740 0.007 0.000 0.179 185 N C 1.508 176.993 175.510 -0.041 0.000 1.021 185 N CA 0.594 53.605 53.050 -0.065 0.000 0.887 185 N CB 0.093 38.537 38.487 -0.072 0.000 0.974 185 N HN 0.116 nan 8.380 nan 0.000 0.437 186 R N -0.289 120.179 120.500 -0.054 0.000 2.237 186 R HA 0.265 4.609 4.340 0.007 0.000 0.195 186 R C 1.187 177.507 176.300 0.034 0.000 0.956 186 R CA 0.560 56.654 56.100 -0.011 0.000 1.029 186 R CB 0.509 30.802 30.300 -0.011 0.000 0.972 186 R HN 0.239 nan 8.270 nan 0.000 0.493 187 I N -2.069 118.522 120.570 0.036 0.000 3.814 187 I HA 0.040 4.214 4.170 0.007 0.000 0.264 187 I C 0.947 177.226 176.117 0.270 0.000 1.145 187 I CA 0.024 61.426 61.300 0.170 0.000 1.375 187 I CB -0.049 38.111 38.000 0.266 0.000 1.638 187 I HN -0.131 nan 8.210 nan 0.000 0.432 188 F N 1.842 121.828 119.950 0.060 0.000 2.113 188 F HA -0.099 4.432 4.527 0.006 0.000 0.297 188 F C 2.719 178.508 175.800 -0.019 0.000 1.103 188 F CA 1.376 59.370 58.000 -0.011 0.000 1.248 188 F CB -1.831 37.116 39.000 -0.088 0.000 0.999 188 F HN -0.012 nan 8.300 nan 0.000 0.475 189 T N 1.226 115.883 114.554 0.172 0.000 2.701 189 T HA -0.068 4.286 4.350 0.007 0.000 0.263 189 T C -0.403 174.340 174.700 0.071 0.000 1.040 189 T CA 1.467 63.620 62.100 0.088 0.000 1.147 189 T CB -1.232 67.667 68.868 0.052 0.000 0.865 189 T HN 0.072 nan 8.240 nan 0.000 0.426 190 P HA 0.040 nan 4.420 nan 0.000 0.218 190 P C 1.111 178.446 177.300 0.060 0.000 1.148 190 P CA 0.939 64.071 63.100 0.053 0.000 0.822 190 P CB -0.143 31.586 31.700 0.048 0.000 0.784 191 L N -1.781 119.496 121.223 0.089 0.000 2.592 191 L HA 0.164 4.508 4.340 0.007 0.000 0.227 191 L C 0.043 176.950 176.870 0.062 0.000 1.127 191 L CA -0.007 54.882 54.840 0.082 0.000 0.884 191 L CB -0.740 41.394 42.059 0.125 0.000 1.065 191 L HN 0.030 nan 8.230 nan 0.000 0.457 192 N N 1.259 119.990 118.700 0.052 0.000 2.725 192 N HA -0.181 4.563 4.740 0.007 0.000 0.251 192 N C -0.203 175.303 175.510 -0.008 0.000 1.031 192 N CA 0.635 53.698 53.050 0.022 0.000 0.720 192 N CB -1.364 37.135 38.487 0.019 0.000 0.930 192 N HN 0.351 nan 8.380 nan 0.000 0.543 193 L N 1.197 122.405 121.223 -0.025 0.000 2.384 193 L HA 0.097 4.441 4.340 0.007 0.000 0.258 193 L C 1.972 178.682 176.870 -0.267 0.000 1.266 193 L CA -0.043 54.719 54.840 -0.129 0.000 1.162 193 L CB -0.210 41.745 42.059 -0.173 0.000 1.375 193 L HN 0.227 nan 8.230 nan 0.000 0.420 194 T N -4.287 110.156 114.554 -0.185 0.000 3.118 194 T HA -0.056 4.298 4.350 0.007 0.000 0.260 194 T C 0.849 175.380 174.700 -0.282 0.000 1.139 194 T CA 0.409 62.388 62.100 -0.202 0.000 1.085 194 T CB -0.029 68.798 68.868 -0.068 0.000 0.934 194 T HN 0.344 nan 8.240 nan 0.000 0.518 195 D N 1.248 121.475 120.400 -0.289 0.000 2.368 195 D HA 0.166 4.811 4.640 0.007 0.000 0.218 195 D C -0.172 175.852 176.300 -0.459 0.000 1.112 195 D CA 0.125 54.013 54.000 -0.186 0.000 0.834 195 D CB 0.608 41.368 40.800 -0.067 0.000 0.953 195 D HN 0.357 nan 8.370 nan 0.000 0.505 196 T N 0.590 114.557 114.554 -0.979 0.000 2.807 196 T HA 0.557 4.911 4.350 0.007 0.000 0.279 196 T C -0.450 173.321 174.700 -1.548 0.000 0.993 196 T CA -0.387 61.037 62.100 -1.126 0.000 0.970 196 T CB 1.049 69.192 68.868 -1.209 0.000 0.950 196 T HN -0.195 nan 8.240 nan 0.000 0.441 197 F N 1.272 120.852 119.950 -0.616 0.000 2.626 197 F HA 0.549 5.078 4.527 0.004 0.000 0.311 197 F C -0.954 174.838 175.800 -0.012 0.000 1.088 197 F CA -1.292 56.574 58.000 -0.223 0.000 0.949 197 F CB 1.792 40.700 39.000 -0.153 0.000 1.322 197 F HN 0.513 nan 8.300 nan 0.000 0.461 198 Y N 1.771 122.249 120.300 0.296 0.000 2.333 198 Y HA 0.494 5.047 4.550 0.006 0.000 0.324 198 Y C -0.213 175.810 175.900 0.205 0.000 1.033 198 Y CA -0.829 57.410 58.100 0.231 0.000 1.224 198 Y CB 1.533 40.208 38.460 0.358 0.000 1.120 198 Y HN 0.431 nan 8.280 nan 0.000 0.457 199 V N 1.485 121.351 119.914 -0.080 0.000 3.380 199 V HA 0.242 4.366 4.120 0.007 0.000 0.307 199 V C 0.378 176.406 176.094 -0.110 0.000 1.434 199 V CA 0.038 62.318 62.300 -0.034 0.000 1.075 199 V CB -1.071 30.707 31.823 -0.076 0.000 0.954 199 V HN 0.846 nan 8.190 nan 0.000 0.444 200 H N 3.927 122.768 119.070 -0.381 0.000 3.115 200 H HA 0.187 4.747 4.556 0.007 0.000 0.324 200 H C -1.424 173.851 175.328 -0.088 0.000 1.007 200 H CA 0.134 56.016 56.048 -0.277 0.000 1.385 200 H CB 1.211 30.722 29.762 -0.417 0.000 1.351 200 H HN 0.293 nan 8.280 nan 0.000 0.592 201 P HA 0.080 nan 4.420 nan 0.000 0.254 201 P C -0.511 176.620 177.300 -0.281 0.000 1.494 201 P CA -0.223 62.464 63.100 -0.689 0.000 0.961 201 P CB 0.148 31.448 31.700 -0.667 0.000 1.493 202 D N 1.214 121.493 120.400 -0.201 0.000 2.443 202 D HA 0.003 4.648 4.640 0.007 0.000 0.239 202 D C 1.321 177.548 176.300 -0.121 0.000 1.136 202 D CA 0.578 54.496 54.000 -0.137 0.000 0.879 202 D CB 1.162 41.891 40.800 -0.119 0.000 1.195 202 D HN 0.032 nan 8.370 nan 0.000 0.443 203 T N -0.537 113.961 114.554 -0.093 0.000 3.044 203 T HA 0.134 4.488 4.350 0.007 0.000 0.250 203 T C 0.916 175.561 174.700 -0.092 0.000 1.081 203 T CA -0.346 61.714 62.100 -0.067 0.000 1.040 203 T CB 0.000 68.849 68.868 -0.033 0.000 0.962 203 T HN 0.100 nan 8.240 nan 0.000 0.506 204 V N 2.503 122.345 119.914 -0.120 0.000 2.614 204 V HA 0.336 4.460 4.120 0.007 0.000 0.291 204 V C 0.306 176.247 176.094 -0.255 0.000 1.049 204 V CA -0.760 61.446 62.300 -0.157 0.000 1.038 204 V CB 0.926 32.675 31.823 -0.124 0.000 0.980 204 V HN 0.453 nan 8.190 nan 0.000 0.481 205 I N 7.144 127.476 120.570 -0.398 0.000 2.304 205 I HA 0.300 4.474 4.170 0.007 0.000 0.291 205 I C -2.158 173.709 176.117 -0.416 0.000 1.018 205 I CA -1.870 59.131 61.300 -0.497 0.000 1.260 205 I CB 1.478 39.033 38.000 -0.742 0.000 1.390 205 I HN 0.442 nan 8.210 nan 0.000 0.475 206 P HA 0.157 nan 4.420 nan 0.000 0.268 206 P C 0.399 177.567 177.300 -0.220 0.000 1.204 206 P CA 0.545 63.377 63.100 -0.447 0.000 0.768 206 P CB 0.573 31.675 31.700 -0.996 0.000 0.842 207 G N 2.361 111.121 108.800 -0.067 0.000 2.796 207 G HA2 -0.179 3.785 3.960 0.007 0.000 0.226 207 G HA3 -0.179 3.785 3.960 0.007 0.000 0.226 207 G C -0.526 174.467 174.900 0.154 0.000 1.381 207 G CA -0.645 44.476 45.100 0.035 0.000 0.867 207 G HN 0.579 nan 8.290 nan 0.000 0.552 208 T N 2.568 117.178 114.554 0.095 0.000 2.853 208 T HA 0.504 4.859 4.350 0.007 0.000 0.298 208 T C 0.428 175.199 174.700 0.119 0.000 0.978 208 T CA 1.109 63.236 62.100 0.045 0.000 1.152 208 T CB 0.038 68.922 68.868 0.026 0.000 0.914 208 T HN 0.975 nan 8.240 nan 0.000 0.539 209 H N -0.215 118.893 119.070 0.063 0.000 2.980 209 H HA 0.699 5.258 4.556 0.006 0.000 0.367 209 H C -0.843 174.571 175.328 0.142 0.000 1.206 209 H CA -1.363 54.746 56.048 0.103 0.000 1.126 209 H CB 1.197 30.999 29.762 0.068 0.000 1.838 209 H HN 0.619 nan 8.280 nan 0.000 0.552 210 A N 2.223 125.247 122.820 0.339 0.000 2.401 210 A HA 0.188 4.512 4.320 0.007 0.000 0.259 210 A C -0.014 177.804 177.584 0.391 0.000 1.103 210 A CA -0.521 51.696 52.037 0.299 0.000 0.789 210 A CB -0.331 18.871 19.000 0.336 0.000 1.035 210 A HN 0.681 nan 8.150 nan 0.000 0.491 211 N N 0.517 119.334 118.700 0.195 0.000 2.503 211 N HA 0.482 5.226 4.740 0.007 0.000 0.267 211 N C 0.327 175.591 175.510 -0.410 0.000 1.214 211 N CA 0.722 53.769 53.050 -0.004 0.000 0.959 211 N CB 1.046 39.445 38.487 -0.147 0.000 1.142 211 N HN 0.794 nan 8.380 nan 0.000 0.455 212 G N 0.175 108.519 108.800 -0.760 0.000 2.371 212 G HA2 0.509 4.473 3.960 0.007 0.000 0.326 212 G HA3 0.509 4.473 3.960 0.007 0.000 0.326 212 G C -1.452 172.798 174.900 -1.084 0.000 1.127 212 G CA -0.224 44.161 45.100 -1.192 0.000 0.885 212 G HN 0.416 nan 8.290 nan 0.000 0.477 213 Y N 1.262 121.314 120.300 -0.414 0.000 2.363 213 Y HA 0.329 4.884 4.550 0.007 0.000 0.325 213 Y C -0.067 175.648 175.900 -0.309 0.000 0.984 213 Y CA -0.894 57.036 58.100 -0.282 0.000 1.248 213 Y CB 2.042 40.385 38.460 -0.195 0.000 1.116 213 Y HN 0.469 nan 8.280 nan 0.000 0.470 214 L N 3.767 124.853 121.223 -0.229 0.000 2.319 214 L HA 0.442 4.786 4.340 0.007 0.000 0.280 214 L C 0.146 176.931 176.870 -0.142 0.000 1.099 214 L CA 0.334 55.012 54.840 -0.270 0.000 0.828 214 L CB 0.690 42.502 42.059 -0.413 0.000 1.150 214 L HN 0.565 nan 8.230 nan 0.000 0.442 215 T N 7.803 122.278 114.554 -0.131 0.000 2.832 215 T HA 0.356 4.710 4.350 0.007 0.000 0.296 215 T C -2.384 172.282 174.700 -0.057 0.000 0.968 215 T CA -0.774 61.283 62.100 -0.072 0.000 1.107 215 T CB 0.725 69.559 68.868 -0.056 0.000 0.916 215 T HN 0.530 nan 8.240 nan 0.000 0.517 216 P HA 0.270 nan 4.420 nan 0.000 0.276 216 P C 0.188 177.485 177.300 -0.005 0.000 1.252 216 P CA -0.442 62.651 63.100 -0.012 0.000 0.802 216 P CB 0.937 32.638 31.700 0.001 0.000 1.035 217 D N -0.442 119.962 120.400 0.006 0.000 2.219 217 D HA -0.087 4.558 4.640 0.007 0.000 0.205 217 D C 0.010 176.316 176.300 0.010 0.000 0.970 217 D CA 1.391 55.398 54.000 0.011 0.000 0.851 217 D CB -0.148 40.664 40.800 0.020 0.000 0.943 217 D HN 0.455 nan 8.370 nan 0.000 0.488 218 E N 0.569 120.774 120.200 0.009 0.000 2.217 218 E HA 0.386 4.741 4.350 0.007 0.000 0.279 218 E C -0.189 176.413 176.600 0.003 0.000 1.068 218 E CA -0.211 56.194 56.400 0.007 0.000 0.882 218 E CB 0.812 30.517 29.700 0.009 0.000 1.039 218 E HN 0.064 nan 8.360 nan 0.000 0.418 219 A N 3.058 125.879 122.820 0.002 0.000 2.567 219 A HA 0.383 4.707 4.320 0.007 0.000 0.240 219 A C 1.538 179.119 177.584 -0.004 0.000 1.053 219 A CA 0.674 52.710 52.037 -0.001 0.000 0.755 219 A CB -0.483 18.516 19.000 -0.001 0.000 0.978 219 A HN 0.957 nan 8.150 nan 0.000 0.507 220 G N 1.631 110.425 108.800 -0.009 0.000 2.205 220 G HA2 -0.026 3.938 3.960 0.007 0.000 0.261 220 G HA3 -0.026 3.938 3.960 0.007 0.000 0.261 220 G C 0.970 175.863 174.900 -0.012 0.000 0.980 220 G CA 0.580 45.673 45.100 -0.012 0.000 0.632 220 G HN 2.014 nan 8.290 nan 0.000 0.533 221 G N 0.245 109.040 108.800 -0.008 0.000 2.569 221 G HA2 0.660 4.624 3.960 0.007 0.000 0.249 221 G HA3 0.660 4.624 3.960 0.007 0.000 0.249 221 G C 0.653 175.546 174.900 -0.010 0.000 1.216 221 G CA 0.583 45.680 45.100 -0.006 0.000 0.845 221 G HN 1.581 nan 8.290 nan 0.000 0.568 222 A N 0.526 123.342 122.820 -0.005 0.000 2.498 222 A HA 0.428 4.752 4.320 0.007 0.000 0.239 222 A C 0.673 178.255 177.584 -0.002 0.000 1.068 222 A CA -0.211 51.821 52.037 -0.008 0.000 0.766 222 A CB 0.036 19.037 19.000 0.002 0.000 1.003 222 A HN 0.632 nan 8.150 nan 0.000 0.497 223 L N 2.135 123.353 121.223 -0.008 0.000 2.417 223 L HA 0.285 4.629 4.340 0.007 0.000 0.268 223 L C -0.199 176.711 176.870 0.065 0.000 1.158 223 L CA -0.496 54.353 54.840 0.016 0.000 0.819 223 L CB 0.802 42.864 42.059 0.004 0.000 1.112 223 L HN 0.409 nan 8.230 nan 0.000 0.458 224 V N 1.357 121.304 119.914 0.056 0.000 2.398 224 V HA 0.118 4.242 4.120 0.007 0.000 0.286 224 V C 0.038 176.150 176.094 0.030 0.000 1.026 224 V CA -0.668 61.665 62.300 0.055 0.000 0.868 224 V CB 1.581 33.420 31.823 0.026 0.000 0.982 224 V HN 0.643 nan 8.190 nan 0.000 0.443 225 D N 3.541 123.976 120.400 0.059 0.000 2.382 225 D HA 0.048 4.692 4.640 0.007 0.000 0.259 225 D C 0.897 177.129 176.300 -0.112 0.000 1.224 225 D CA 0.288 54.217 54.000 -0.119 0.000 0.894 225 D CB 1.330 42.119 40.800 -0.018 0.000 1.127 225 D HN 0.681 nan 8.370 nan 0.000 0.487 226 S N 1.197 116.713 115.700 -0.306 0.000 2.602 226 S HA 0.035 4.509 4.470 0.007 0.000 0.240 226 S C 1.463 176.040 174.600 -0.037 0.000 0.992 226 S CA -0.442 57.579 58.200 -0.298 0.000 0.971 226 S CB 0.418 63.054 63.200 -0.940 0.000 0.855 226 S HN 0.358 nan 8.310 nan 0.000 0.481 227 T N 2.788 117.308 114.554 -0.057 0.000 2.635 227 T HA -0.095 4.260 4.350 0.007 0.000 0.267 227 T C 0.452 175.235 174.700 0.138 0.000 1.040 227 T CA 1.398 63.547 62.100 0.081 0.000 1.156 227 T CB -0.280 68.622 68.868 0.056 0.000 0.863 227 T HN 0.588 nan 8.240 nan 0.000 0.430 228 E N 2.197 122.474 120.200 0.128 0.000 2.055 228 E HA 0.388 4.742 4.350 0.007 0.000 0.274 228 E C -0.257 176.430 176.600 0.145 0.000 0.949 228 E CA -0.429 56.025 56.400 0.090 0.000 0.775 228 E CB 0.781 30.511 29.700 0.049 0.000 1.097 228 E HN 0.557 nan 8.360 nan 0.000 0.404 229 Q N 0.006 119.890 119.800 0.140 0.000 2.534 229 Q HA 0.307 4.651 4.340 0.007 0.000 0.290 229 Q C 0.296 176.359 176.000 0.106 0.000 0.991 229 Q CA -0.833 55.071 55.803 0.168 0.000 0.783 229 Q CB 0.845 29.802 28.738 0.365 0.000 1.470 229 Q HN 0.303 nan 8.270 nan 0.000 0.406 230 T N -2.785 111.836 114.554 0.111 0.000 2.985 230 T HA 0.012 4.366 4.350 0.007 0.000 0.266 230 T C 1.112 175.866 174.700 0.091 0.000 1.076 230 T CA 0.837 62.974 62.100 0.061 0.000 1.135 230 T CB -0.437 68.466 68.868 0.057 0.000 0.890 230 T HN 1.011 nan 8.240 nan 0.000 0.480 231 V N 1.012 120.994 119.914 0.113 0.000 4.112 231 V HA -0.270 3.854 4.120 0.007 0.000 0.233 231 V C 1.813 177.759 176.094 -0.246 0.000 0.458 231 V CA 0.818 63.004 62.300 -0.190 0.000 0.909 231 V CB -3.312 28.361 31.823 -0.250 0.000 0.963 231 V HN 0.642 nan 8.190 nan 0.000 1.260 232 S N 0.511 116.295 115.700 0.140 0.000 2.453 232 S HA -0.093 4.381 4.470 0.007 0.000 0.231 232 S C 1.470 176.209 174.600 0.232 0.000 1.005 232 S CA 1.241 59.609 58.200 0.280 0.000 0.949 232 S CB -0.178 63.327 63.200 0.508 0.000 0.774 232 S HN 1.002 nan 8.310 nan 0.000 0.510 233 W N 0.563 122.055 121.300 0.320 0.000 2.699 233 W HA 0.290 4.954 4.660 0.008 0.000 0.249 233 W C 1.270 177.896 176.519 0.177 0.000 1.280 233 W CA 0.661 58.071 57.345 0.108 0.000 1.345 233 W CB -0.742 28.862 29.460 0.240 0.000 1.128 233 W HN 0.388 nan 8.180 nan 0.000 0.642 234 A N -0.023 122.514 122.820 -0.473 0.000 1.964 234 A HA 0.100 4.424 4.320 0.007 0.000 0.198 234 A C 1.412 178.898 177.584 -0.164 0.000 1.599 234 A CA 0.899 52.735 52.037 -0.335 0.000 0.968 234 A CB -0.108 18.416 19.000 -0.794 0.000 1.029 234 A HN 0.188 nan 8.150 nan 0.000 0.508 235 Q N -0.760 118.884 119.800 -0.260 0.000 1.918 235 Q HA -0.312 4.032 4.340 0.007 0.000 0.390 235 Q C 1.398 177.548 176.000 0.250 0.000 0.761 235 Q CA 1.951 57.690 55.803 -0.106 0.000 0.885 235 Q CB -1.540 26.949 28.738 -0.416 0.000 3.219 235 Q HN 0.910 nan 8.270 nan 0.000 0.778 236 S N 0.077 115.994 115.700 0.362 0.000 2.595 236 S HA 0.205 4.679 4.470 0.007 0.000 0.235 236 S C 1.377 176.190 174.600 0.354 0.000 0.974 236 S CA 0.818 59.250 58.200 0.387 0.000 0.942 236 S CB 0.179 63.584 63.200 0.342 0.000 0.766 236 S HN 0.627 nan 8.310 nan 0.000 0.536 237 A N 0.651 123.639 122.820 0.280 0.000 2.195 237 A HA 0.653 4.977 4.320 0.007 0.000 0.210 237 A C 1.651 179.291 177.584 0.094 0.000 1.165 237 A CA 0.435 52.615 52.037 0.238 0.000 0.806 237 A CB -0.152 19.013 19.000 0.275 0.000 0.847 237 A HN 0.798 nan 8.150 nan 0.000 0.482 238 G N -2.558 106.259 108.800 0.028 0.000 4.260 238 G HA2 0.354 4.318 3.960 0.007 0.000 0.204 238 G HA3 0.354 4.318 3.960 0.007 0.000 0.204 238 G C 0.624 175.454 174.900 -0.117 0.000 0.952 238 G CA 0.716 45.777 45.100 -0.065 0.000 0.815 238 G HN 0.737 nan 8.290 nan 0.000 0.465 239 A N 0.356 123.144 122.820 -0.053 0.000 2.387 239 A HA 0.662 4.986 4.320 0.007 0.000 0.234 239 A C 0.836 178.325 177.584 -0.158 0.000 1.253 239 A CA -0.002 51.933 52.037 -0.170 0.000 0.894 239 A CB 0.262 19.069 19.000 -0.322 0.000 0.963 239 A HN 0.307 nan 8.150 nan 0.000 0.508 240 V N 1.053 120.919 119.914 -0.080 0.000 2.843 240 V HA 0.090 4.214 4.120 0.007 0.000 0.305 240 V C 0.167 176.088 176.094 -0.289 0.000 1.065 240 V CA 0.644 62.822 62.300 -0.203 0.000 1.116 240 V CB 0.923 32.432 31.823 -0.523 0.000 0.968 240 V HN 0.408 nan 8.190 nan 0.000 0.487 241 I N 3.649 124.041 120.570 -0.296 0.000 2.412 241 I HA 0.577 4.751 4.170 0.007 0.000 0.296 241 I C 0.240 176.104 176.117 -0.421 0.000 0.987 241 I CA 0.471 61.576 61.300 -0.325 0.000 1.180 241 I CB 1.836 39.732 38.000 -0.173 0.000 1.340 241 I HN 0.727 nan 8.210 nan 0.000 0.455 242 S N 2.850 118.197 115.700 -0.588 0.000 2.800 242 S HA 0.726 5.201 4.470 0.007 0.000 0.293 242 S C -1.193 173.006 174.600 -0.668 0.000 1.209 242 S CA -0.366 57.492 58.200 -0.569 0.000 0.884 242 S CB 1.557 64.449 63.200 -0.514 0.000 1.244 242 S HN 0.729 nan 8.310 nan 0.000 0.540 243 S N -0.342 115.125 115.700 -0.389 0.000 2.661 243 S HA 0.495 4.969 4.470 0.007 0.000 0.285 243 S C 1.037 175.728 174.600 0.151 0.000 1.138 243 S CA 0.259 58.407 58.200 -0.086 0.000 0.855 243 S CB 0.685 63.899 63.200 0.025 0.000 1.136 243 S HN 1.059 nan 8.310 nan 0.000 0.484 244 T N -1.418 113.361 114.554 0.375 0.000 2.746 244 T HA -0.208 4.146 4.350 0.007 0.000 0.267 244 T C 1.686 176.517 174.700 0.217 0.000 1.039 244 T CA 1.632 63.936 62.100 0.340 0.000 1.142 244 T CB -0.766 68.272 68.868 0.283 0.000 0.866 244 T HN 0.712 nan 8.240 nan 0.000 0.444 245 Q N 0.839 120.733 119.800 0.156 0.000 2.079 245 Q HA -0.171 4.173 4.340 0.007 0.000 0.200 245 Q C 1.723 177.788 176.000 0.109 0.000 0.974 245 Q CA 1.850 57.725 55.803 0.120 0.000 0.840 245 Q CB -0.197 28.593 28.738 0.087 0.000 0.898 245 Q HN 0.480 nan 8.270 nan 0.000 0.430 246 D N 0.249 120.691 120.400 0.071 0.000 2.149 246 D HA -0.087 4.557 4.640 0.007 0.000 0.201 246 D C 1.885 178.260 176.300 0.126 0.000 0.972 246 D CA 0.783 54.810 54.000 0.045 0.000 0.835 246 D CB -0.031 40.723 40.800 -0.076 0.000 0.966 246 D HN 0.298 nan 8.370 nan 0.000 0.476 247 L N 0.602 121.929 121.223 0.174 0.000 2.141 247 L HA -0.131 4.213 4.340 0.007 0.000 0.209 247 L C 1.809 178.904 176.870 0.376 0.000 1.094 247 L CA 0.839 55.864 54.840 0.309 0.000 0.763 247 L CB -0.243 42.054 42.059 0.398 0.000 0.908 247 L HN -0.080 nan 8.230 nan 0.000 0.437 248 D N -0.271 120.304 120.400 0.293 0.000 2.097 248 D HA -0.152 4.492 4.640 0.007 0.000 0.195 248 D C 2.181 178.604 176.300 0.205 0.000 0.989 248 D CA 1.628 55.784 54.000 0.261 0.000 0.827 248 D CB -0.201 40.716 40.800 0.195 0.000 0.966 248 D HN 0.174 nan 8.370 nan 0.000 0.456 249 T N 0.458 115.108 114.554 0.160 0.000 2.746 249 T HA -0.154 4.201 4.350 0.007 0.000 0.267 249 T C 1.688 176.447 174.700 0.098 0.000 1.039 249 T CA 0.731 62.900 62.100 0.114 0.000 1.142 249 T CB -0.428 68.499 68.868 0.097 0.000 0.866 249 T HN 0.115 nan 8.240 nan 0.000 0.444 250 F N 1.269 121.178 119.950 -0.069 0.000 2.075 250 F HA -0.028 4.503 4.527 0.007 0.000 0.297 250 F C 1.675 177.286 175.800 -0.315 0.000 1.113 250 F CA 1.077 58.918 58.000 -0.264 0.000 1.218 250 F CB -0.571 38.145 39.000 -0.473 0.000 0.984 250 F HN 0.094 nan 8.300 nan 0.000 0.472 251 F N -0.194 119.664 119.950 -0.152 0.000 2.259 251 F HA -0.081 4.451 4.527 0.008 0.000 0.298 251 F C 2.950 178.657 175.800 -0.155 0.000 1.088 251 F CA 1.343 59.189 58.000 -0.257 0.000 1.358 251 F CB -1.309 37.669 39.000 -0.036 0.000 1.040 251 F HN 0.069 nan 8.300 nan 0.000 0.505 252 S N -0.008 115.749 115.700 0.095 0.000 2.368 252 S HA -0.169 4.305 4.470 0.007 0.000 0.225 252 S C 2.357 176.941 174.600 -0.027 0.000 1.030 252 S CA 1.171 59.407 58.200 0.061 0.000 0.999 252 S CB -0.490 62.760 63.200 0.083 0.000 0.844 252 S HN 0.287 nan 8.310 nan 0.000 0.459 253 A N 1.353 124.116 122.820 -0.094 0.000 1.902 253 A HA 0.024 4.348 4.320 0.007 0.000 0.217 253 A C 2.144 179.617 177.584 -0.185 0.000 1.181 253 A CA 1.614 53.578 52.037 -0.121 0.000 0.623 253 A CB -0.897 18.033 19.000 -0.117 0.000 0.818 253 A HN 0.568 nan 8.150 nan 0.000 0.443 254 L N -0.960 120.060 121.223 -0.337 0.000 1.994 254 L HA -0.147 4.198 4.340 0.007 0.000 0.208 254 L C 2.265 179.040 176.870 -0.158 0.000 1.071 254 L CA 2.198 56.842 54.840 -0.328 0.000 0.745 254 L CB -0.499 41.257 42.059 -0.505 0.000 0.892 254 L HN 0.289 nan 8.230 nan 0.000 0.431 255 M N -0.663 118.882 119.600 -0.092 0.000 2.319 255 M HA -0.004 4.480 4.480 0.007 0.000 0.265 255 M C 2.238 178.504 176.300 -0.057 0.000 1.068 255 M CA 1.424 56.688 55.300 -0.059 0.000 1.118 255 M CB -1.575 31.025 32.600 0.000 0.000 1.395 255 M HN 0.605 nan 8.290 nan 0.000 0.435 256 S N -0.888 114.786 115.700 -0.044 0.000 2.593 256 S HA 0.329 4.803 4.470 0.007 0.000 0.217 256 S C 1.382 175.956 174.600 -0.044 0.000 0.966 256 S CA 0.450 58.631 58.200 -0.032 0.000 0.914 256 S CB -0.420 62.772 63.200 -0.013 0.000 0.776 256 S HN 0.648 nan 8.310 nan 0.000 0.523 257 G N 0.882 109.645 108.800 -0.063 0.000 2.134 257 G HA2 -0.228 3.737 3.960 0.007 0.000 0.209 257 G HA3 -0.228 3.737 3.960 0.007 0.000 0.209 257 G C 0.430 175.296 174.900 -0.055 0.000 0.993 257 G CA 0.220 45.284 45.100 -0.060 0.000 0.669 257 G HN 0.552 nan 8.290 nan 0.000 0.519 258 Q N -0.886 118.876 119.800 -0.063 0.000 2.408 258 Q HA 0.422 4.766 4.340 0.007 0.000 0.205 258 Q C 2.225 178.195 176.000 -0.051 0.000 0.919 258 Q CA 0.391 56.165 55.803 -0.049 0.000 0.932 258 Q CB 0.312 29.025 28.738 -0.042 0.000 1.058 258 Q HN 0.608 nan 8.270 nan 0.000 0.517 259 L N 0.245 121.424 121.223 -0.074 0.000 2.693 259 L HA 0.356 4.700 4.340 0.007 0.000 0.235 259 L C 0.296 177.138 176.870 -0.046 0.000 1.127 259 L CA -0.065 54.738 54.840 -0.062 0.000 0.914 259 L CB 0.404 42.395 42.059 -0.114 0.000 1.193 259 L HN 0.240 nan 8.230 nan 0.000 0.502 260 M N -3.348 116.224 119.600 -0.048 0.000 3.196 260 M HA 0.340 4.825 4.480 0.007 0.000 0.279 260 M C -0.638 175.637 176.300 -0.040 0.000 1.173 260 M CA -0.795 54.481 55.300 -0.039 0.000 0.820 260 M CB 1.382 33.957 32.600 -0.041 0.000 1.621 260 M HN -0.130 nan 8.290 nan 0.000 0.521 261 S N 0.877 116.555 115.700 -0.036 0.000 2.580 261 S HA 0.526 5.000 4.470 0.007 0.000 0.266 261 S C 1.112 175.687 174.600 -0.043 0.000 1.354 261 S CA 0.013 58.191 58.200 -0.035 0.000 1.008 261 S CB 1.096 64.277 63.200 -0.031 0.000 0.898 261 S HN 1.115 nan 8.310 nan 0.000 0.555 262 A N 2.113 124.909 122.820 -0.041 0.000 1.940 262 A HA 0.095 4.419 4.320 0.007 0.000 0.219 262 A C 2.428 179.982 177.584 -0.051 0.000 1.176 262 A CA 1.922 53.931 52.037 -0.046 0.000 0.631 262 A CB -1.705 17.272 19.000 -0.039 0.000 0.814 262 A HN 1.384 nan 8.150 nan 0.000 0.446 263 A N -1.352 121.442 122.820 -0.043 0.000 1.902 263 A HA -0.180 4.145 4.320 0.007 0.000 0.217 263 A C 2.113 179.665 177.584 -0.053 0.000 1.181 263 A CA 1.984 53.995 52.037 -0.044 0.000 0.623 263 A CB -0.456 18.523 19.000 -0.035 0.000 0.818 263 A HN 0.457 nan 8.150 nan 0.000 0.443 264 Q N -1.120 118.650 119.800 -0.050 0.000 2.172 264 Q HA 0.000 4.345 4.340 0.007 0.000 0.200 264 Q C 1.930 177.889 176.000 -0.068 0.000 0.964 264 Q CA 0.991 56.763 55.803 -0.052 0.000 0.855 264 Q CB -0.466 28.247 28.738 -0.042 0.000 0.918 264 Q HN 0.582 nan 8.270 nan 0.000 0.444 265 L N -0.019 121.159 121.223 -0.075 0.000 2.083 265 L HA -0.054 4.290 4.340 0.007 0.000 0.209 265 L C 1.851 178.645 176.870 -0.127 0.000 1.083 265 L CA 1.926 56.708 54.840 -0.096 0.000 0.752 265 L CB -0.795 41.208 42.059 -0.092 0.000 0.899 265 L HN 0.160 nan 8.230 nan 0.000 0.433 266 A N -1.231 121.521 122.820 -0.113 0.000 1.933 266 A HA -0.197 4.127 4.320 0.007 0.000 0.218 266 A C 2.131 179.615 177.584 -0.166 0.000 1.175 266 A CA 1.470 53.426 52.037 -0.135 0.000 0.628 266 A CB -0.474 18.469 19.000 -0.095 0.000 0.814 266 A HN 0.568 nan 8.150 nan 0.000 0.444 267 Q N -0.962 118.763 119.800 -0.126 0.000 2.124 267 Q HA -0.143 4.201 4.340 0.007 0.000 0.202 267 Q C 2.058 177.960 176.000 -0.164 0.000 0.977 267 Q CA 1.530 57.261 55.803 -0.121 0.000 0.850 267 Q CB -0.510 28.185 28.738 -0.071 0.000 0.901 267 Q HN 0.803 nan 8.270 nan 0.000 0.429 268 M N 0.225 119.728 119.600 -0.161 0.000 2.279 268 M HA -0.172 4.312 4.480 0.007 0.000 0.264 268 M C 0.798 176.863 176.300 -0.391 0.000 1.062 268 M CA 1.387 56.584 55.300 -0.172 0.000 1.099 268 M CB 0.220 32.758 32.600 -0.103 0.000 1.394 268 M HN 0.110 nan 8.290 nan 0.000 0.426 269 Q N -0.062 119.409 119.800 -0.550 0.000 2.188 269 Q HA 0.137 4.482 4.340 0.007 0.000 0.212 269 Q C -0.581 174.622 176.000 -1.328 0.000 0.846 269 Q CA -0.182 54.938 55.803 -1.138 0.000 0.989 269 Q CB 0.524 28.908 28.738 -0.590 0.000 1.114 269 Q HN 0.508 nan 8.270 nan 0.000 0.488 270 Q N 0.540 119.891 119.800 -0.748 0.000 2.344 270 Q HA 0.068 4.412 4.340 0.007 0.000 0.253 270 Q C -1.145 174.616 176.000 -0.398 0.000 1.050 270 Q CA -0.072 55.443 55.803 -0.481 0.000 0.912 270 Q CB 0.387 29.002 28.738 -0.205 0.000 1.258 270 Q HN 0.238 nan 8.270 nan 0.000 0.443 271 W N 2.075 123.415 121.300 0.066 0.000 2.287 271 W HA 0.198 4.862 4.660 0.007 0.000 0.313 271 W C 0.307 176.868 176.519 0.071 0.000 1.267 271 W CA -0.658 56.729 57.345 0.071 0.000 1.201 271 W CB 0.933 30.424 29.460 0.051 0.000 1.196 271 W HN 0.280 nan 8.180 nan 0.000 0.536 272 T N 2.648 117.411 114.554 0.348 0.000 2.799 272 T HA 0.193 4.547 4.350 0.007 0.000 0.286 272 T C 0.223 174.994 174.700 0.119 0.000 0.973 272 T CA -0.563 61.672 62.100 0.225 0.000 1.035 272 T CB 0.757 69.783 68.868 0.263 0.000 0.932 272 T HN 0.221 nan 8.240 nan 0.000 0.469 273 T N 3.150 117.742 114.554 0.064 0.000 2.888 273 T HA 0.135 4.489 4.350 0.007 0.000 0.301 273 T C 1.351 175.952 174.700 -0.164 0.000 1.001 273 T CA -0.339 61.748 62.100 -0.021 0.000 1.147 273 T CB 0.704 69.580 68.868 0.015 0.000 0.931 273 T HN 0.356 nan 8.240 nan 0.000 0.541 274 V N 3.106 122.882 119.914 -0.229 0.000 2.627 274 V HA 0.170 4.294 4.120 0.007 0.000 0.239 274 V C 0.769 176.805 176.094 -0.096 0.000 1.077 274 V CA 0.733 62.840 62.300 -0.321 0.000 1.103 274 V CB -0.163 31.459 31.823 -0.335 0.000 0.802 274 V HN 0.997 nan 8.190 nan 0.000 0.482 275 N N -1.887 116.759 118.700 -0.089 0.000 3.344 275 N HA 0.084 4.828 4.740 0.007 0.000 0.296 275 N C 0.560 176.028 175.510 -0.069 0.000 1.571 275 N CA 0.141 53.158 53.050 -0.055 0.000 0.844 275 N CB 0.723 39.181 38.487 -0.047 0.000 1.718 275 N HN -0.069 nan 8.380 nan 0.000 0.589 276 S N -2.231 113.433 115.700 -0.060 0.000 2.507 276 S HA -0.055 4.419 4.470 0.007 0.000 0.235 276 S C 0.716 175.260 174.600 -0.094 0.000 0.988 276 S CA 1.280 59.441 58.200 -0.064 0.000 0.944 276 S CB -1.164 62.006 63.200 -0.050 0.000 0.762 276 S HN 0.898 nan 8.310 nan 0.000 0.526 277 T N -2.125 112.358 114.554 -0.119 0.000 3.231 277 T HA 0.428 4.782 4.350 0.007 0.000 0.292 277 T C -0.149 174.423 174.700 -0.212 0.000 1.001 277 T CA -0.623 61.380 62.100 -0.162 0.000 0.920 277 T CB 0.038 68.810 68.868 -0.159 0.000 1.140 277 T HN 0.390 nan 8.240 nan 0.000 0.525 278 Q N -0.156 119.526 119.800 -0.197 0.000 2.377 278 Q HA 0.650 4.994 4.340 0.007 0.000 0.279 278 Q C -0.962 174.909 176.000 -0.215 0.000 1.049 278 Q CA -1.201 54.463 55.803 -0.231 0.000 0.825 278 Q CB 2.541 31.175 28.738 -0.173 0.000 1.401 278 Q HN 0.439 nan 8.270 nan 0.000 0.404 279 G N 0.417 109.057 108.800 -0.268 0.000 2.630 279 G HA2 0.643 4.608 3.960 0.007 0.000 0.296 279 G HA3 0.643 4.608 3.960 0.007 0.000 0.296 279 G C -2.222 172.733 174.900 0.092 0.000 1.285 279 G CA -0.321 44.711 45.100 -0.114 0.000 0.958 279 G HN 0.450 nan 8.290 nan 0.000 0.479 280 Y N -0.176 120.254 120.300 0.215 0.000 2.406 280 Y HA 0.564 5.118 4.550 0.007 0.000 0.340 280 Y C 0.665 176.890 175.900 0.542 0.000 0.975 280 Y CA 0.045 58.375 58.100 0.384 0.000 1.056 280 Y CB 2.157 40.803 38.460 0.309 0.000 1.210 280 Y HN 0.798 nan 8.280 nan 0.000 0.448 281 G N 3.687 112.719 108.800 0.387 0.000 3.387 281 G HA2 0.297 4.261 3.960 0.007 0.000 0.195 281 G HA3 0.297 4.261 3.960 0.007 0.000 0.195 281 G C -0.969 174.055 174.900 0.207 0.000 1.853 281 G CA -0.657 44.483 45.100 0.068 0.000 0.879 281 G HN 0.494 nan 8.290 nan 0.000 0.651 282 L N 1.261 122.546 121.223 0.104 0.000 2.313 282 L HA 0.489 4.833 4.340 0.007 0.000 0.273 282 L C 0.986 178.042 176.870 0.309 0.000 1.028 282 L CA 0.016 55.000 54.840 0.241 0.000 0.871 282 L CB 1.119 43.252 42.059 0.123 0.000 1.242 282 L HN 0.832 nan 8.230 nan 0.000 0.434 283 G N 2.849 111.976 108.800 0.546 0.000 2.273 283 G HA2 -0.274 3.691 3.960 0.007 0.000 0.280 283 G HA3 -0.274 3.691 3.960 0.007 0.000 0.280 283 G C -0.731 174.277 174.900 0.179 0.000 1.047 283 G CA 0.281 45.605 45.100 0.372 0.000 0.869 283 G HN 0.438 nan 8.290 nan 0.000 0.502 284 L N -1.036 120.092 121.223 -0.158 0.000 2.526 284 L HA 0.715 5.059 4.340 0.007 0.000 0.263 284 L C -0.191 176.510 176.870 -0.282 0.000 0.943 284 L CA -0.986 53.840 54.840 -0.024 0.000 0.859 284 L CB 1.562 43.718 42.059 0.162 0.000 1.313 284 L HN 0.229 nan 8.230 nan 0.000 0.406 285 R N 3.117 123.501 120.500 -0.193 0.000 2.604 285 R HA 0.633 4.977 4.340 0.007 0.000 0.287 285 R C -0.800 175.443 176.300 -0.095 0.000 0.970 285 R CA -0.936 55.072 56.100 -0.154 0.000 0.946 285 R CB 2.053 32.273 30.300 -0.133 0.000 1.127 285 R HN 0.526 nan 8.270 nan 0.000 0.473 286 R N 2.219 122.457 120.500 -0.436 0.000 2.387 286 R HA 0.347 4.691 4.340 0.007 0.000 0.314 286 R C -0.819 175.146 176.300 -0.559 0.000 0.958 286 R CA -0.590 55.038 56.100 -0.786 0.000 0.846 286 R CB 1.086 30.443 30.300 -1.572 0.000 1.147 286 R HN 0.558 nan 8.270 nan 0.000 0.447 287 R N 2.612 122.754 120.500 -0.597 0.000 2.494 287 R HA 0.273 4.617 4.340 0.007 0.000 0.305 287 R C -1.258 174.712 176.300 -0.550 0.000 0.959 287 R CA -0.925 54.845 56.100 -0.551 0.000 0.864 287 R CB 1.781 31.671 30.300 -0.682 0.000 1.159 287 R HN 0.525 nan 8.270 nan 0.000 0.446 288 D N 3.946 124.096 120.400 -0.417 0.000 2.317 288 D HA 0.238 4.883 4.640 0.007 0.000 0.234 288 D C 0.141 176.269 176.300 -0.286 0.000 1.112 288 D CA -0.156 53.639 54.000 -0.342 0.000 0.840 288 D CB 1.257 41.899 40.800 -0.264 0.000 1.078 288 D HN 0.199 nan 8.370 nan 0.000 0.486 289 L N 0.891 121.949 121.223 -0.275 0.000 2.416 289 L HA 0.201 4.545 4.340 0.007 0.000 0.262 289 L C 1.967 178.744 176.870 -0.154 0.000 1.093 289 L CA -0.621 54.088 54.840 -0.218 0.000 0.801 289 L CB 1.046 42.976 42.059 -0.215 0.000 1.191 289 L HN 0.359 nan 8.230 nan 0.000 0.459 290 S N -0.716 114.910 115.700 -0.123 0.000 2.419 290 S HA -0.162 4.312 4.470 0.007 0.000 0.233 290 S C 1.464 176.018 174.600 -0.077 0.000 1.016 290 S CA 0.902 59.046 58.200 -0.094 0.000 0.974 290 S CB -0.767 62.385 63.200 -0.080 0.000 0.786 290 S HN 0.849 nan 8.310 nan 0.000 0.492 291 c N 0.403 118.960 118.600 -0.071 0.000 2.578 291 c HA 0.768 5.342 4.570 0.007 0.000 0.285 291 c C 1.836 175.893 174.090 -0.056 0.000 1.297 291 c CA -0.652 55.646 56.329 -0.052 0.000 1.690 291 c CB -1.343 41.146 42.510 -0.034 0.000 1.773 291 c HN 0.992 nan 8.230 nan 0.000 0.594 292 G N 0.941 109.695 108.800 -0.077 0.000 2.141 292 G HA2 -0.199 3.765 3.960 0.007 0.000 0.242 292 G HA3 -0.199 3.765 3.960 0.007 0.000 0.242 292 G C -0.229 174.621 174.900 -0.083 0.000 0.982 292 G CA 0.234 45.290 45.100 -0.074 0.000 0.662 292 G HN 0.686 nan 8.290 nan 0.000 0.527 293 I N 1.466 121.970 120.570 -0.110 0.000 2.392 293 I HA 0.469 4.643 4.170 0.007 0.000 0.295 293 I C 0.396 176.364 176.117 -0.248 0.000 0.985 293 I CA -0.582 60.636 61.300 -0.138 0.000 1.221 293 I CB 1.817 39.748 38.000 -0.114 0.000 1.366 293 I HN 0.065 nan 8.210 nan 0.000 0.467 294 S N 4.938 120.472 115.700 -0.277 0.000 2.565 294 S HA 0.683 5.157 4.470 0.007 0.000 0.290 294 S C -0.348 173.814 174.600 -0.730 0.000 1.150 294 S CA -0.693 57.205 58.200 -0.503 0.000 1.058 294 S CB 2.039 64.944 63.200 -0.491 0.000 1.032 294 S HN 0.474 nan 8.310 nan 0.000 0.510 295 V N 0.415 119.742 119.914 -0.978 0.000 3.102 295 V HA 0.784 4.908 4.120 0.007 0.000 0.312 295 V C -2.040 173.545 176.094 -0.848 0.000 1.135 295 V CA -0.940 60.826 62.300 -0.891 0.000 1.022 295 V CB 1.264 32.535 31.823 -0.920 0.000 1.056 295 V HN 0.826 nan 8.190 nan 0.000 0.436 296 Y N 1.220 121.558 120.300 0.063 0.000 2.421 296 Y HA 0.938 5.492 4.550 0.007 0.000 0.339 296 Y C 0.652 176.432 175.900 -0.200 0.000 0.996 296 Y CA 0.280 58.412 58.100 0.054 0.000 1.046 296 Y CB 2.306 40.812 38.460 0.077 0.000 1.226 296 Y HN 1.305 nan 8.280 nan 0.000 0.445 297 G N 0.928 109.474 108.800 -0.423 0.000 2.591 297 G HA2 0.213 4.177 3.960 0.007 0.000 0.104 297 G HA3 0.213 4.177 3.960 0.007 0.000 0.104 297 G C -1.973 172.273 174.900 -1.089 0.000 1.097 297 G CA -0.559 43.705 45.100 -1.393 0.000 1.076 297 G HN 0.643 nan 8.290 nan 0.000 0.485 298 H N -0.141 118.056 119.070 -1.454 0.000 3.068 298 H HA 0.582 5.142 4.556 0.007 0.000 0.342 298 H C -0.415 174.701 175.328 -0.354 0.000 1.284 298 H CA 0.484 56.215 56.048 -0.528 0.000 1.181 298 H CB 1.799 31.534 29.762 -0.045 0.000 1.898 298 H HN 0.907 nan 8.280 nan 0.000 0.540 299 T N 0.127 114.742 114.554 0.101 0.000 2.902 299 T HA 0.683 5.037 4.350 0.007 0.000 0.280 299 T C 0.499 175.330 174.700 0.219 0.000 0.992 299 T CA -0.585 61.546 62.100 0.051 0.000 1.015 299 T CB 1.873 70.649 68.868 -0.154 0.000 1.044 299 T HN 0.640 nan 8.240 nan 0.000 0.520 300 G N 0.013 108.880 108.800 0.112 0.000 2.701 300 G HA2 0.570 4.534 3.960 0.007 0.000 0.300 300 G HA3 0.570 4.534 3.960 0.007 0.000 0.300 300 G C -1.158 173.872 174.900 0.217 0.000 1.410 300 G CA -0.761 44.455 45.100 0.192 0.000 1.014 300 G HN 0.806 nan 8.290 nan 0.000 0.509 301 T N 0.795 115.492 114.554 0.239 0.000 2.841 301 T HA 0.653 5.007 4.350 0.007 0.000 0.285 301 T C -0.845 174.007 174.700 0.253 0.000 0.991 301 T CA -0.524 61.740 62.100 0.273 0.000 0.966 301 T CB 1.675 70.710 68.868 0.279 0.000 0.962 301 T HN 0.803 nan 8.240 nan 0.000 0.438 302 V N 2.957 123.007 119.914 0.228 0.000 3.130 302 V HA 0.531 4.656 4.120 0.007 0.000 0.310 302 V C -1.307 174.870 176.094 0.137 0.000 1.158 302 V CA -1.094 61.371 62.300 0.276 0.000 1.029 302 V CB 2.453 34.442 31.823 0.277 0.000 1.057 302 V HN 0.832 nan 8.190 nan 0.000 0.436 303 Q N 2.340 122.178 119.800 0.063 0.000 2.247 303 Q HA 0.468 4.812 4.340 0.007 0.000 0.288 303 Q C 1.014 176.851 176.000 -0.270 0.000 1.079 303 Q CA 1.571 57.230 55.803 -0.242 0.000 0.932 303 Q CB 0.502 28.917 28.738 -0.538 0.000 1.133 303 Q HN 1.558 nan 8.270 nan 0.000 0.377 304 G N 1.865 110.419 108.800 -0.410 0.000 2.175 304 G HA2 -0.280 3.684 3.960 0.007 0.000 0.244 304 G HA3 -0.280 3.684 3.960 0.007 0.000 0.244 304 G C -0.623 173.850 174.900 -0.712 0.000 0.982 304 G CA -0.316 44.429 45.100 -0.591 0.000 0.641 304 G HN 0.526 nan 8.290 nan 0.000 0.527 305 Y N -0.868 119.308 120.300 -0.207 0.000 2.361 305 Y HA 0.628 5.182 4.550 0.007 0.000 0.328 305 Y C -0.715 175.154 175.900 -0.051 0.000 1.044 305 Y CA -1.279 56.767 58.100 -0.090 0.000 1.085 305 Y CB 1.463 39.954 38.460 0.052 0.000 1.194 305 Y HN 0.079 nan 8.280 nan 0.000 0.438 306 Y N 1.809 122.194 120.300 0.141 0.000 2.331 306 Y HA 0.575 5.129 4.550 0.007 0.000 0.338 306 Y C 0.115 176.069 175.900 0.091 0.000 0.992 306 Y CA -1.326 56.831 58.100 0.093 0.000 1.121 306 Y CB 2.078 40.589 38.460 0.084 0.000 1.184 306 Y HN 0.464 nan 8.280 nan 0.000 0.469 307 T N 4.067 118.763 114.554 0.237 0.000 2.841 307 T HA 0.518 4.872 4.350 0.007 0.000 0.283 307 T C -1.432 173.312 174.700 0.072 0.000 1.000 307 T CA -0.693 61.531 62.100 0.205 0.000 0.977 307 T CB 0.743 69.805 68.868 0.323 0.000 0.979 307 T HN 0.246 nan 8.240 nan 0.000 0.446 308 Y N 1.029 121.469 120.300 0.233 0.000 2.350 308 Y HA 0.617 5.171 4.550 0.007 0.000 0.338 308 Y C -0.000 176.084 175.900 0.306 0.000 0.961 308 Y CA -0.968 57.323 58.100 0.319 0.000 1.100 308 Y CB 1.842 40.468 38.460 0.278 0.000 1.179 308 Y HN 0.809 nan 8.280 nan 0.000 0.454 309 A N 4.732 127.708 122.820 0.261 0.000 2.457 309 A HA 0.819 5.143 4.320 0.007 0.000 0.283 309 A C -1.741 175.534 177.584 -0.516 0.000 1.166 309 A CA -0.441 51.652 52.037 0.092 0.000 0.740 309 A CB 0.157 19.314 19.000 0.261 0.000 1.181 309 A HN 0.573 nan 8.150 nan 0.000 0.446 310 F N 0.915 120.856 119.950 -0.016 0.000 2.601 310 F HA 0.774 5.306 4.527 0.007 0.000 0.309 310 F C 0.350 176.238 175.800 0.146 0.000 1.089 310 F CA -0.217 57.723 58.000 -0.101 0.000 0.940 310 F CB 2.546 41.501 39.000 -0.077 0.000 1.273 310 F HN 0.769 nan 8.300 nan 0.000 0.450 311 A N 0.809 123.786 122.820 0.262 0.000 2.469 311 A HA 0.786 5.111 4.320 0.007 0.000 0.299 311 A C -0.521 177.229 177.584 0.277 0.000 1.098 311 A CA -0.569 51.688 52.037 0.365 0.000 0.737 311 A CB 1.210 20.386 19.000 0.293 0.000 1.312 311 A HN 0.836 nan 8.150 nan 0.000 0.414 312 S N 0.286 116.184 115.700 0.331 0.000 2.608 312 S HA 0.205 4.679 4.470 0.007 0.000 0.261 312 S C 1.015 175.771 174.600 0.259 0.000 1.314 312 S CA 0.420 58.761 58.200 0.235 0.000 0.992 312 S CB 0.650 64.014 63.200 0.273 0.000 0.935 312 S HN 0.821 nan 8.310 nan 0.000 0.564 313 K N 0.978 121.526 120.400 0.246 0.000 2.103 313 K HA -0.170 4.154 4.320 0.007 0.000 0.207 313 K C 1.058 177.644 176.600 -0.022 0.000 1.048 313 K CA 2.091 58.389 56.287 0.018 0.000 0.930 313 K CB -0.518 32.011 32.500 0.048 0.000 0.716 313 K HN 0.849 nan 8.250 nan 0.000 0.444 314 D N -2.112 118.314 120.400 0.042 0.000 2.340 314 D HA 0.146 4.790 4.640 0.007 0.000 0.217 314 D C 1.009 177.335 176.300 0.043 0.000 1.081 314 D CA 0.521 54.536 54.000 0.024 0.000 0.842 314 D CB 0.086 40.904 40.800 0.031 0.000 0.934 314 D HN 0.309 nan 8.370 nan 0.000 0.511 315 G N 0.904 109.753 108.800 0.081 0.000 2.184 315 G HA2 -0.412 3.552 3.960 0.007 0.000 0.264 315 G HA3 -0.412 3.552 3.960 0.007 0.000 0.264 315 G C 1.131 176.098 174.900 0.110 0.000 0.975 315 G CA 0.541 45.699 45.100 0.097 0.000 0.642 315 G HN 0.450 nan 8.290 nan 0.000 0.536 316 K N -0.392 120.072 120.400 0.107 0.000 2.296 316 K HA 0.059 4.384 4.320 0.007 0.000 0.200 316 K C 1.385 178.049 176.600 0.107 0.000 1.048 316 K CA 0.600 56.943 56.287 0.092 0.000 0.966 316 K CB 0.218 32.763 32.500 0.075 0.000 0.754 316 K HN 0.405 nan 8.250 nan 0.000 0.466 317 R N 1.152 121.749 120.500 0.161 0.000 2.534 317 R HA 0.164 4.508 4.340 0.007 0.000 0.301 317 R C -1.301 175.134 176.300 0.225 0.000 0.961 317 R CA -0.322 55.856 56.100 0.130 0.000 0.871 317 R CB 1.519 31.862 30.300 0.070 0.000 1.170 317 R HN -0.035 nan 8.270 nan 0.000 0.446 318 S N 1.742 117.526 115.700 0.139 0.000 2.570 318 S HA 0.705 5.180 4.470 0.007 0.000 0.286 318 S C -1.025 173.648 174.600 0.122 0.000 1.099 318 S CA -0.745 57.594 58.200 0.232 0.000 0.913 318 S CB 2.261 65.605 63.200 0.240 0.000 1.085 318 S HN 0.267 nan 8.310 nan 0.000 0.480 319 V N 1.445 121.486 119.914 0.212 0.000 2.760 319 V HA 0.703 4.828 4.120 0.007 0.000 0.309 319 V C -0.660 175.585 176.094 0.252 0.000 1.077 319 V CA -0.451 61.935 62.300 0.143 0.000 0.910 319 V CB 2.148 34.006 31.823 0.059 0.000 1.008 319 V HN 1.075 nan 8.190 nan 0.000 0.424 320 T N 3.507 118.197 114.554 0.228 0.000 2.879 320 T HA 0.792 5.146 4.350 0.007 0.000 0.290 320 T C -0.367 174.465 174.700 0.219 0.000 0.993 320 T CA -0.315 61.955 62.100 0.284 0.000 0.975 320 T CB 1.710 70.784 68.868 0.343 0.000 0.981 320 T HN 1.025 nan 8.240 nan 0.000 0.439 321 A N 3.546 126.503 122.820 0.229 0.000 2.374 321 A HA 0.918 5.242 4.320 0.007 0.000 0.317 321 A C -1.368 176.275 177.584 0.097 0.000 1.094 321 A CA -0.755 51.369 52.037 0.144 0.000 0.765 321 A CB 1.367 20.445 19.000 0.130 0.000 1.268 321 A HN 0.711 nan 8.150 nan 0.000 0.438 322 L N 1.617 122.819 121.223 -0.035 0.000 2.436 322 L HA 0.826 5.170 4.340 0.007 0.000 0.268 322 L C -0.756 176.098 176.870 -0.027 0.000 0.974 322 L CA -0.272 54.467 54.840 -0.168 0.000 0.826 322 L CB 1.583 43.222 42.059 -0.699 0.000 1.291 322 L HN 1.026 nan 8.230 nan 0.000 0.406 323 A N 3.399 126.261 122.820 0.070 0.000 2.343 323 A HA 0.553 4.877 4.320 0.007 0.000 0.316 323 A C -0.163 177.447 177.584 0.043 0.000 1.104 323 A CA -0.696 51.389 52.037 0.080 0.000 0.768 323 A CB 0.761 19.853 19.000 0.153 0.000 1.213 323 A HN 0.739 nan 8.150 nan 0.000 0.456 324 N N 1.854 120.555 118.700 0.001 0.000 3.052 324 N HA 0.153 4.897 4.740 0.007 0.000 0.302 324 N C -0.311 175.114 175.510 -0.142 0.000 1.332 324 N CA 0.146 53.129 53.050 -0.111 0.000 1.129 324 N CB 0.497 38.956 38.487 -0.048 0.000 1.436 324 N HN 0.429 nan 8.380 nan 0.000 0.536 325 T N -1.248 113.206 114.554 -0.167 0.000 2.865 325 T HA 0.708 5.062 4.350 0.007 0.000 0.294 325 T C -1.093 173.281 174.700 -0.543 0.000 1.119 325 T CA -0.391 61.564 62.100 -0.241 0.000 1.007 325 T CB 1.288 70.094 68.868 -0.103 0.000 1.225 325 T HN 0.456 nan 8.240 nan 0.000 0.515 326 S N 1.332 116.682 115.700 -0.583 0.000 2.776 326 S HA 0.555 5.029 4.470 0.007 0.000 0.292 326 S C -0.211 174.157 174.600 -0.387 0.000 1.187 326 S CA -0.309 57.316 58.200 -0.958 0.000 0.834 326 S CB 0.796 63.502 63.200 -0.823 0.000 1.199 326 S HN 1.063 nan 8.310 nan 0.000 0.514 327 N N 0.921 119.506 118.700 -0.192 0.000 2.725 327 N HA -0.199 4.545 4.740 0.007 0.000 0.251 327 N C -0.965 174.574 175.510 0.049 0.000 1.031 327 N CA 1.043 54.083 53.050 -0.017 0.000 0.720 327 N CB -1.562 36.880 38.487 -0.074 0.000 0.930 327 N HN 0.757 nan 8.380 nan 0.000 0.543 328 N N -0.184 118.632 118.700 0.194 0.000 2.653 328 N HA 0.158 4.902 4.740 0.007 0.000 0.261 328 N C 0.828 176.470 175.510 0.220 0.000 1.216 328 N CA 0.087 53.241 53.050 0.173 0.000 0.784 328 N CB 0.550 39.113 38.487 0.127 0.000 1.327 328 N HN 0.073 nan 8.380 nan 0.000 0.539 329 V N 0.814 120.793 119.914 0.109 0.000 2.626 329 V HA -0.026 4.098 4.120 0.007 0.000 0.252 329 V C 1.690 177.790 176.094 0.009 0.000 1.067 329 V CA 1.143 63.466 62.300 0.038 0.000 1.081 329 V CB -0.357 31.473 31.823 0.012 0.000 0.686 329 V HN 0.336 nan 8.190 nan 0.000 0.468 330 N N 1.367 120.082 118.700 0.025 0.000 2.069 330 N HA -0.125 4.619 4.740 0.007 0.000 0.191 330 N C 1.846 177.363 175.510 0.011 0.000 1.031 330 N CA 1.951 55.006 53.050 0.007 0.000 0.852 330 N CB -0.702 37.789 38.487 0.006 0.000 1.018 330 N HN 0.500 nan 8.380 nan 0.000 0.423 331 V N 1.453 121.403 119.914 0.060 0.000 2.343 331 V HA -0.169 3.955 4.120 0.007 0.000 0.247 331 V C 2.393 178.505 176.094 0.029 0.000 1.051 331 V CA 0.998 63.350 62.300 0.087 0.000 1.036 331 V CB -0.555 31.380 31.823 0.186 0.000 0.654 331 V HN 0.190 nan 8.190 nan 0.000 0.451 332 L N 0.847 122.005 121.223 -0.110 0.000 2.012 332 L HA -0.198 4.146 4.340 0.007 0.000 0.210 332 L C 2.032 178.834 176.870 -0.113 0.000 1.073 332 L CA 2.238 56.839 54.840 -0.397 0.000 0.748 332 L CB -0.999 40.602 42.059 -0.763 0.000 0.891 332 L HN 0.393 nan 8.230 nan 0.000 0.431 333 N N -1.863 116.782 118.700 -0.091 0.000 2.142 333 N HA -0.166 4.578 4.740 0.007 0.000 0.186 333 N C 1.518 176.971 175.510 -0.096 0.000 1.023 333 N CA 1.526 54.531 53.050 -0.075 0.000 0.852 333 N CB -0.148 38.302 38.487 -0.062 0.000 0.998 333 N HN 0.368 nan 8.380 nan 0.000 0.424 334 T N 1.156 115.666 114.554 -0.073 0.000 2.746 334 T HA -0.068 4.286 4.350 0.007 0.000 0.267 334 T C 1.836 176.461 174.700 -0.126 0.000 1.039 334 T CA 0.924 62.977 62.100 -0.079 0.000 1.142 334 T CB -0.059 68.784 68.868 -0.040 0.000 0.866 334 T HN 0.168 nan 8.240 nan 0.000 0.444 335 M N 1.090 120.622 119.600 -0.113 0.000 2.279 335 M HA 0.096 4.580 4.480 0.007 0.000 0.264 335 M C 2.691 178.643 176.300 -0.580 0.000 1.062 335 M CA 0.746 55.939 55.300 -0.179 0.000 1.099 335 M CB -1.450 31.179 32.600 0.049 0.000 1.394 335 M HN 0.291 nan 8.290 nan 0.000 0.426 336 A N 0.280 122.658 122.820 -0.737 0.000 2.019 336 A HA -0.163 4.161 4.320 0.007 0.000 0.219 336 A C 2.255 179.529 177.584 -0.518 0.000 1.164 336 A CA 1.294 52.750 52.037 -0.968 0.000 0.644 336 A CB -0.609 18.117 19.000 -0.458 0.000 0.805 336 A HN 0.496 nan 8.150 nan 0.000 0.449 337 R N -0.264 120.044 120.500 -0.321 0.000 2.237 337 R HA -0.072 4.272 4.340 0.007 0.000 0.219 337 R C 2.193 178.387 176.300 -0.176 0.000 1.080 337 R CA 1.406 57.383 56.100 -0.205 0.000 0.995 337 R CB -0.666 29.551 30.300 -0.138 0.000 0.875 337 R HN 0.777 nan 8.270 nan 0.000 0.462 338 T N -0.501 113.930 114.554 -0.205 0.000 2.803 338 T HA -0.124 4.231 4.350 0.007 0.000 0.269 338 T C 1.869 176.510 174.700 -0.098 0.000 1.052 338 T CA 1.010 63.031 62.100 -0.132 0.000 1.136 338 T CB -0.246 68.559 68.868 -0.105 0.000 0.864 338 T HN 0.167 nan 8.240 nan 0.000 0.467 339 L N 0.348 121.502 121.223 -0.116 0.000 2.056 339 L HA -0.010 4.335 4.340 0.007 0.000 0.207 339 L C 3.227 180.144 176.870 0.078 0.000 1.078 339 L CA 1.281 56.151 54.840 0.049 0.000 0.749 339 L CB -0.586 41.409 42.059 -0.106 0.000 0.901 339 L HN 0.219 nan 8.230 nan 0.000 0.433 340 E N 0.265 120.433 120.200 -0.053 0.000 2.038 340 E HA -0.176 4.178 4.350 0.007 0.000 0.195 340 E C 2.363 178.946 176.600 -0.029 0.000 1.000 340 E CA 1.599 57.974 56.400 -0.042 0.000 0.803 340 E CB -0.209 29.441 29.700 -0.083 0.000 0.750 340 E HN 0.363 nan 8.360 nan 0.000 0.448 341 S N 0.708 116.373 115.700 -0.058 0.000 2.383 341 S HA -0.081 4.393 4.470 0.007 0.000 0.227 341 S C 2.009 176.546 174.600 -0.105 0.000 1.026 341 S CA 0.998 59.157 58.200 -0.068 0.000 0.981 341 S CB -0.041 63.118 63.200 -0.068 0.000 0.818 341 S HN 0.381 nan 8.310 nan 0.000 0.472 342 A N -0.139 122.594 122.820 -0.145 0.000 1.975 342 A HA 0.227 4.551 4.320 0.007 0.000 0.215 342 A C 1.605 178.941 177.584 -0.415 0.000 1.170 342 A CA 0.819 52.662 52.037 -0.323 0.000 0.656 342 A CB -0.348 18.396 19.000 -0.426 0.000 0.821 342 A HN 0.477 nan 8.150 nan 0.000 0.449 343 F N -1.976 117.916 119.950 -0.097 0.000 2.553 343 F HA 0.076 4.608 4.527 0.007 0.000 0.282 343 F C 2.270 178.024 175.800 -0.077 0.000 1.089 343 F CA 0.436 58.387 58.000 -0.082 0.000 1.411 343 F CB -0.214 38.734 39.000 -0.086 0.000 1.125 343 F HN 0.174 nan 8.300 nan 0.000 0.610 344 c N -0.067 118.592 118.600 0.098 0.000 2.533 344 c HA 0.532 5.106 4.570 0.007 0.000 0.272 344 c C 1.490 175.578 174.090 -0.004 0.000 1.371 344 c CA 0.473 56.819 56.329 0.029 0.000 1.758 344 c CB -1.234 41.274 42.510 -0.003 0.000 1.972 344 c HN 0.733 nan 8.230 nan 0.000 0.522 345 G N 0.642 109.427 108.800 -0.025 0.000 2.693 345 G HA2 -0.175 3.789 3.960 0.007 0.000 0.226 345 G HA3 -0.175 3.789 3.960 0.007 0.000 0.226 345 G C -0.657 174.225 174.900 -0.029 0.000 1.354 345 G CA -0.711 44.367 45.100 -0.036 0.000 0.873 345 G HN 0.480 nan 8.290 nan 0.000 0.562 346 K N 1.291 121.677 120.400 -0.024 0.000 2.436 346 K HA 0.338 4.662 4.320 0.007 0.000 0.275 346 K C -1.453 175.135 176.600 -0.020 0.000 0.999 346 K CA -0.505 55.769 56.287 -0.021 0.000 0.980 346 K CB 0.093 32.584 32.500 -0.015 0.000 0.919 346 K HN 0.396 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 63.088 63.100 -0.021 0.000 0.800 347 P CB 0.000 31.687 31.700 -0.022 0.000 0.726