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 1scw_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 0.000 176.888 176.870 0.031 0.000 1.165 3 L CA 0.000 54.873 54.840 0.054 0.000 0.813 3 L CB 0.000 42.111 42.059 0.087 0.000 0.961 4 P HA 0.292 nan 4.420 nan 0.000 0.269 4 P C -0.625 176.668 177.300 -0.011 0.000 1.217 4 P CA -0.364 62.741 63.100 0.007 0.000 0.783 4 P CB 0.447 32.151 31.700 0.006 0.000 0.898 5 A N 2.878 125.690 122.820 -0.013 0.000 2.477 5 A HA 0.359 4.683 4.320 0.007 0.000 0.246 5 A C -2.063 175.478 177.584 -0.073 0.000 1.078 5 A CA -0.965 51.058 52.037 -0.024 0.000 0.770 5 A CB -1.099 17.907 19.000 0.010 0.000 1.011 5 A HN 0.400 nan 8.150 nan 0.000 0.494 6 P HA 0.092 nan 4.420 nan 0.000 0.267 6 P C -0.744 176.488 177.300 -0.114 0.000 1.200 6 P CA 0.139 63.084 63.100 -0.257 0.000 0.772 6 P CB 0.477 31.797 31.700 -0.634 0.000 0.855 7 D N 1.605 121.951 120.400 -0.091 0.000 2.473 7 D HA 0.087 4.732 4.640 0.007 0.000 0.226 7 D C 0.182 176.475 176.300 -0.011 0.000 1.089 7 D CA -0.104 53.877 54.000 -0.031 0.000 0.883 7 D CB -0.075 40.703 40.800 -0.036 0.000 1.029 7 D HN 0.078 nan 8.370 nan 0.000 0.517 8 D N 1.440 121.863 120.400 0.039 0.000 2.178 8 D HA -0.106 4.538 4.640 0.007 0.000 0.202 8 D C 1.628 177.938 176.300 0.017 0.000 0.974 8 D CA 0.994 55.026 54.000 0.053 0.000 0.841 8 D CB 0.187 41.044 40.800 0.095 0.000 0.953 8 D HN 0.394 nan 8.370 nan 0.000 0.478 9 T N -0.293 114.265 114.554 0.006 0.000 2.746 9 T HA -0.101 4.253 4.350 0.007 0.000 0.267 9 T C 1.970 176.662 174.700 -0.012 0.000 1.039 9 T CA 1.496 63.591 62.100 -0.008 0.000 1.142 9 T CB -0.614 68.247 68.868 -0.011 0.000 0.866 9 T HN 0.270 nan 8.240 nan 0.000 0.444 10 G N 1.239 110.030 108.800 -0.015 0.000 2.418 10 G HA2 -0.131 3.833 3.960 0.007 0.000 0.217 10 G HA3 -0.131 3.833 3.960 0.007 0.000 0.217 10 G C 1.510 176.397 174.900 -0.022 0.000 1.158 10 G CA 0.480 45.566 45.100 -0.022 0.000 0.771 10 G HN 0.437 nan 8.290 nan 0.000 0.545 11 L N 0.015 121.226 121.223 -0.021 0.000 2.042 11 L HA -0.164 4.180 4.340 0.007 0.000 0.210 11 L C 2.995 179.866 176.870 0.001 0.000 1.076 11 L CA 1.721 56.551 54.840 -0.017 0.000 0.749 11 L CB -0.493 41.559 42.059 -0.012 0.000 0.893 11 L HN 0.352 nan 8.230 nan 0.000 0.432 12 Q N 0.136 119.938 119.800 0.004 0.000 2.061 12 Q HA -0.265 4.079 4.340 0.007 0.000 0.204 12 Q C 2.257 178.273 176.000 0.026 0.000 0.984 12 Q CA 2.068 57.876 55.803 0.009 0.000 0.846 12 Q CB -0.119 28.612 28.738 -0.011 0.000 0.902 12 Q HN 0.515 nan 8.270 nan 0.000 0.421 13 A N -0.089 122.740 122.820 0.014 0.000 1.933 13 A HA -0.123 4.201 4.320 0.007 0.000 0.218 13 A C 2.217 179.832 177.584 0.051 0.000 1.175 13 A CA 1.478 53.538 52.037 0.038 0.000 0.628 13 A CB -0.691 18.316 19.000 0.011 0.000 0.814 13 A HN 0.318 nan 8.150 nan 0.000 0.444 14 V N 0.375 120.298 119.914 0.015 0.000 2.295 14 V HA -0.281 3.843 4.120 0.007 0.000 0.246 14 V C 2.577 178.681 176.094 0.017 0.000 1.049 14 V CA 2.052 64.350 62.300 -0.002 0.000 1.024 14 V CB -0.853 30.949 31.823 -0.035 0.000 0.648 14 V HN 0.585 nan 8.190 nan 0.000 0.447 15 L N -0.676 120.567 121.223 0.034 0.000 2.046 15 L HA -0.217 4.127 4.340 0.007 0.000 0.208 15 L C 2.607 179.519 176.870 0.070 0.000 1.077 15 L CA 2.113 56.980 54.840 0.046 0.000 0.747 15 L CB -0.922 41.167 42.059 0.050 0.000 0.896 15 L HN 0.412 nan 8.230 nan 0.000 0.432 16 H N 0.084 119.147 119.070 -0.011 0.000 2.387 16 H HA -0.140 4.420 4.556 0.007 0.000 0.299 16 H C 2.228 177.548 175.328 -0.012 0.000 1.090 16 H CA 2.034 58.076 56.048 -0.011 0.000 1.332 16 H CB -0.018 29.737 29.762 -0.012 0.000 1.386 16 H HN 0.128 nan 8.280 nan 0.000 0.516 17 T N -0.027 114.533 114.554 0.010 0.000 2.746 17 T HA -0.135 4.220 4.350 0.007 0.000 0.267 17 T C 2.242 176.905 174.700 -0.062 0.000 1.039 17 T CA 1.231 63.304 62.100 -0.045 0.000 1.142 17 T CB -0.658 68.204 68.868 -0.010 0.000 0.866 17 T HN 0.532 nan 8.240 nan 0.000 0.444 18 A N 1.244 124.045 122.820 -0.032 0.000 1.908 18 A HA -0.044 4.280 4.320 0.007 0.000 0.218 18 A C 2.185 179.745 177.584 -0.039 0.000 1.181 18 A CA 1.294 53.320 52.037 -0.017 0.000 0.627 18 A CB -0.831 18.176 19.000 0.011 0.000 0.818 18 A HN 0.352 nan 8.150 nan 0.000 0.445 19 L N 0.692 121.873 121.223 -0.071 0.000 2.046 19 L HA -0.165 4.179 4.340 0.007 0.000 0.208 19 L C 2.966 179.761 176.870 -0.126 0.000 1.077 19 L CA 2.344 57.127 54.840 -0.096 0.000 0.747 19 L CB -0.773 41.216 42.059 -0.118 0.000 0.896 19 L HN 0.600 nan 8.230 nan 0.000 0.432 20 S N -1.492 114.100 115.700 -0.179 0.000 2.469 20 S HA -0.210 4.264 4.470 0.007 0.000 0.238 20 S C 1.686 176.233 174.600 -0.087 0.000 0.998 20 S CA 0.996 59.104 58.200 -0.154 0.000 0.957 20 S CB -0.355 62.740 63.200 -0.175 0.000 0.764 20 S HN 0.616 nan 8.310 nan 0.000 0.514 21 Q N 0.000 119.762 119.800 -0.064 0.000 2.282 21 Q HA 0.380 4.724 4.340 0.007 0.000 0.206 21 Q C 1.189 177.174 176.000 -0.025 0.000 0.878 21 Q CA 0.312 56.094 55.803 -0.035 0.000 0.944 21 Q CB 0.729 29.456 28.738 -0.019 0.000 1.100 21 Q HN 0.760 nan 8.270 nan 0.000 0.509 22 G N 0.252 109.029 108.800 -0.038 0.000 2.227 22 G HA2 -0.150 3.814 3.960 0.007 0.000 0.168 22 G HA3 -0.150 3.814 3.960 0.007 0.000 0.168 22 G C 0.087 174.964 174.900 -0.038 0.000 1.006 22 G CA -0.289 44.788 45.100 -0.039 0.000 0.684 22 G HN 0.375 nan 8.290 nan 0.000 0.489 23 A N 0.866 123.674 122.820 -0.021 0.000 2.454 23 A HA 0.689 5.013 4.320 0.007 0.000 0.260 23 A C -0.364 177.195 177.584 -0.043 0.000 1.106 23 A CA -0.321 51.709 52.037 -0.012 0.000 0.780 23 A CB 0.666 19.679 19.000 0.021 0.000 1.044 23 A HN 0.068 nan 8.150 nan 0.000 0.498 24 P HA 0.010 nan 4.420 nan 0.000 0.217 24 P C 0.755 178.031 177.300 -0.039 0.000 1.150 24 P CA 1.724 64.764 63.100 -0.099 0.000 0.832 24 P CB 0.261 31.841 31.700 -0.200 0.000 0.787 25 G N -1.906 106.895 108.800 0.001 0.000 2.690 25 G HA2 0.681 4.645 3.960 0.007 0.000 0.293 25 G HA3 0.681 4.645 3.960 0.007 0.000 0.293 25 G C -1.928 172.987 174.900 0.025 0.000 1.399 25 G CA -0.244 44.868 45.100 0.020 0.000 0.890 25 G HN 0.152 nan 8.290 nan 0.000 0.485 26 A N 0.904 123.740 122.820 0.027 0.000 2.547 26 A HA 0.895 5.220 4.320 0.007 0.000 0.297 26 A C -0.510 177.090 177.584 0.027 0.000 1.056 26 A CA -0.352 51.702 52.037 0.028 0.000 0.688 26 A CB 1.571 20.590 19.000 0.032 0.000 1.282 26 A HN 1.883 nan 8.150 nan 0.000 0.400 27 M N 0.744 120.355 119.600 0.019 0.000 2.682 27 M HA 0.885 5.369 4.480 0.007 0.000 0.272 27 M C -1.893 174.427 176.300 0.033 0.000 1.232 27 M CA -0.946 54.370 55.300 0.027 0.000 0.849 27 M CB 1.881 34.499 32.600 0.030 0.000 1.695 27 M HN 1.294 nan 8.290 nan 0.000 0.481 28 V N 0.814 120.758 119.914 0.049 0.000 3.000 28 V HA 0.715 4.839 4.120 0.007 0.000 0.300 28 V C -1.969 174.171 176.094 0.075 0.000 1.251 28 V CA -0.344 61.992 62.300 0.061 0.000 0.972 28 V CB 2.716 34.561 31.823 0.037 0.000 1.065 28 V HN 1.023 nan 8.190 nan 0.000 0.431 29 R N 4.372 124.930 120.500 0.096 0.000 2.476 29 R HA 0.805 5.150 4.340 0.007 0.000 0.305 29 R C -1.941 174.409 176.300 0.083 0.000 0.965 29 R CA -0.400 55.761 56.100 0.103 0.000 0.867 29 R CB 2.062 32.439 30.300 0.129 0.000 1.176 29 R HN 0.612 nan 8.270 nan 0.000 0.447 30 V N 3.584 123.534 119.914 0.061 0.000 2.398 30 V HA 0.227 4.351 4.120 0.007 0.000 0.286 30 V C -0.503 175.623 176.094 0.053 0.000 1.026 30 V CA -0.699 61.592 62.300 -0.014 0.000 0.868 30 V CB 1.609 33.323 31.823 -0.182 0.000 0.982 30 V HN 0.692 nan 8.190 nan 0.000 0.443 31 D N 3.431 123.858 120.400 0.046 0.000 2.443 31 D HA 0.192 4.836 4.640 0.007 0.000 0.221 31 D C -0.657 175.667 176.300 0.039 0.000 1.097 31 D CA -0.299 53.743 54.000 0.070 0.000 0.865 31 D CB 1.266 42.117 40.800 0.085 0.000 1.034 31 D HN 0.574 nan 8.370 nan 0.000 0.511 32 D N 3.547 123.979 120.400 0.053 0.000 2.518 32 D HA 0.122 4.766 4.640 0.007 0.000 0.230 32 D C 0.277 176.608 176.300 0.052 0.000 1.138 32 D CA -0.197 53.816 54.000 0.021 0.000 0.964 32 D CB -0.805 39.997 40.800 0.004 0.000 1.011 32 D HN 0.576 nan 8.370 nan 0.000 0.517 33 N N 3.015 121.746 118.700 0.051 0.000 2.725 33 N HA -0.287 4.457 4.740 0.007 0.000 0.251 33 N C 0.804 176.343 175.510 0.049 0.000 1.031 33 N CA 0.770 53.850 53.050 0.051 0.000 0.720 33 N CB -0.897 37.618 38.487 0.046 0.000 0.930 33 N HN 0.730 nan 8.380 nan 0.000 0.543 34 G N -1.790 107.042 108.800 0.053 0.000 2.213 34 G HA2 -0.240 3.724 3.960 0.007 0.000 0.226 34 G HA3 -0.240 3.724 3.960 0.007 0.000 0.226 34 G C 0.074 175.003 174.900 0.049 0.000 0.992 34 G CA 0.445 45.573 45.100 0.047 0.000 0.632 34 G HN 0.489 nan 8.290 nan 0.000 0.511 35 T N 2.600 117.193 114.554 0.065 0.000 2.771 35 T HA 0.644 4.998 4.350 0.007 0.000 0.281 35 T C 0.096 174.866 174.700 0.116 0.000 0.982 35 T CA -0.404 61.734 62.100 0.065 0.000 0.978 35 T CB 1.629 70.540 68.868 0.071 0.000 0.930 35 T HN 0.213 nan 8.240 nan 0.000 0.447 36 I N 3.579 124.185 120.570 0.060 0.000 2.385 36 I HA 0.314 4.488 4.170 0.007 0.000 0.294 36 I C 0.601 176.746 176.117 0.046 0.000 0.988 36 I CA -0.750 60.608 61.300 0.097 0.000 1.265 36 I CB 0.779 38.812 38.000 0.055 0.000 1.388 36 I HN 0.616 nan 8.210 nan 0.000 0.480 37 H N 5.580 124.648 119.070 -0.003 0.000 2.495 37 H HA 0.510 5.070 4.556 0.007 0.000 0.348 37 H C -0.589 174.742 175.328 0.005 0.000 1.113 37 H CA -0.731 55.312 56.048 -0.008 0.000 1.195 37 H CB 2.289 32.034 29.762 -0.028 0.000 1.521 37 H HN 0.515 nan 8.280 nan 0.000 0.509 38 Q N 2.593 122.454 119.800 0.102 0.000 2.268 38 Q HA 0.545 4.889 4.340 0.007 0.000 0.266 38 Q C -2.067 173.967 176.000 0.056 0.000 1.006 38 Q CA -0.926 54.923 55.803 0.076 0.000 0.824 38 Q CB 2.108 30.883 28.738 0.062 0.000 1.306 38 Q HN 0.355 nan 8.270 nan 0.000 0.424 39 L N 1.607 122.863 121.223 0.055 0.000 2.434 39 L HA 0.792 5.136 4.340 0.007 0.000 0.260 39 L C -0.882 176.013 176.870 0.043 0.000 0.983 39 L CA -0.233 54.632 54.840 0.042 0.000 0.820 39 L CB 2.597 44.678 42.059 0.038 0.000 1.361 39 L HN 0.947 nan 8.230 nan 0.000 0.410 40 S N 0.072 115.794 115.700 0.038 0.000 2.537 40 S HA 0.829 5.304 4.470 0.007 0.000 0.270 40 S C -1.241 173.382 174.600 0.038 0.000 1.142 40 S CA -0.824 57.400 58.200 0.039 0.000 0.870 40 S CB 2.326 65.552 63.200 0.043 0.000 1.112 40 S HN 0.637 nan 8.310 nan 0.000 0.466 41 E N 0.333 120.558 120.200 0.041 0.000 2.331 41 E HA 0.592 4.946 4.350 0.007 0.000 0.275 41 E C 0.217 176.838 176.600 0.036 0.000 0.895 41 E CA -0.020 56.408 56.400 0.047 0.000 0.753 41 E CB 1.549 31.293 29.700 0.073 0.000 1.216 41 E HN 1.517 nan 8.360 nan 0.000 0.434 42 G N 0.842 109.659 108.800 0.030 0.000 2.545 42 G HA2 -0.158 3.806 3.960 0.007 0.000 0.216 42 G HA3 -0.158 3.806 3.960 0.007 0.000 0.216 42 G C -0.752 174.156 174.900 0.014 0.000 1.314 42 G CA -0.428 44.679 45.100 0.013 0.000 0.906 42 G HN 1.155 nan 8.290 nan 0.000 0.563 43 V N -2.875 117.043 119.914 0.006 0.000 2.628 43 V HA 0.883 5.008 4.120 0.007 0.000 0.306 43 V C 1.151 177.277 176.094 0.053 0.000 1.045 43 V CA 0.395 62.704 62.300 0.015 0.000 0.905 43 V CB 0.985 32.799 31.823 -0.015 0.000 0.997 43 V HN 2.561 nan 8.190 nan 0.000 0.436 44 A N 2.196 125.058 122.820 0.070 0.000 1.970 44 A HA 0.121 4.445 4.320 0.007 0.000 0.216 44 A C 0.931 178.619 177.584 0.172 0.000 1.170 44 A CA 1.512 53.615 52.037 0.111 0.000 0.645 44 A CB -0.270 18.772 19.000 0.071 0.000 0.816 44 A HN 0.980 nan 8.150 nan 0.000 0.447 45 D N -1.037 119.440 120.400 0.129 0.000 2.542 45 D HA 0.202 4.846 4.640 0.007 0.000 0.252 45 D C 0.965 177.306 176.300 0.069 0.000 1.222 45 D CA -0.524 53.581 54.000 0.175 0.000 0.895 45 D CB 0.949 41.808 40.800 0.099 0.000 1.207 45 D HN 0.358 nan 8.370 nan 0.000 0.558 46 R N 2.760 123.239 120.500 -0.036 0.000 2.236 46 R HA 0.113 4.458 4.340 0.007 0.000 0.208 46 R C 1.173 177.415 176.300 -0.097 0.000 1.036 46 R CA 0.868 56.853 56.100 -0.192 0.000 1.001 46 R CB 0.028 30.029 30.300 -0.500 0.000 0.896 46 R HN 0.200 nan 8.270 nan 0.000 0.464 47 A N 1.533 124.340 122.820 -0.022 0.000 1.935 47 A HA -0.068 4.256 4.320 0.007 0.000 0.214 47 A C 2.230 179.816 177.584 0.003 0.000 1.178 47 A CA 1.326 53.361 52.037 -0.002 0.000 0.640 47 A CB -0.455 18.568 19.000 0.039 0.000 0.825 47 A HN 0.536 nan 8.150 nan 0.000 0.447 48 T N -4.785 109.779 114.554 0.016 0.000 3.054 48 T HA 0.373 4.728 4.350 0.007 0.000 0.259 48 T C 1.506 176.207 174.700 0.001 0.000 1.092 48 T CA 1.243 63.349 62.100 0.010 0.000 1.121 48 T CB 0.073 68.950 68.868 0.015 0.000 0.912 48 T HN 1.665 nan 8.240 nan 0.000 0.489 49 G N 1.858 110.656 108.800 -0.003 0.000 2.179 49 G HA2 -0.313 3.652 3.960 0.007 0.000 0.260 49 G HA3 -0.313 3.652 3.960 0.007 0.000 0.260 49 G C 0.167 175.068 174.900 0.001 0.000 0.977 49 G CA 0.142 45.237 45.100 -0.009 0.000 0.641 49 G HN 0.887 nan 8.290 nan 0.000 0.533 50 R N 0.918 121.422 120.500 0.008 0.000 2.502 50 R HA 0.473 4.817 4.340 0.007 0.000 0.292 50 R C 0.992 177.302 176.300 0.016 0.000 0.998 50 R CA 0.425 56.530 56.100 0.009 0.000 1.056 50 R CB 0.096 30.399 30.300 0.005 0.000 0.939 50 R HN 0.788 nan 8.270 nan 0.000 0.411 51 A N 5.427 128.256 122.820 0.016 0.000 2.462 51 A HA 0.135 4.459 4.320 0.007 0.000 0.243 51 A C 0.321 177.925 177.584 0.033 0.000 1.076 51 A CA -0.411 51.639 52.037 0.022 0.000 0.773 51 A CB 0.266 19.277 19.000 0.019 0.000 1.010 51 A HN 0.873 nan 8.150 nan 0.000 0.493 52 I N 1.307 121.902 120.570 0.040 0.000 2.638 52 I HA 0.370 4.544 4.170 0.007 0.000 0.286 52 I C -0.011 176.138 176.117 0.053 0.000 1.088 52 I CA 0.590 61.923 61.300 0.055 0.000 1.397 52 I CB 1.042 39.077 38.000 0.058 0.000 1.414 52 I HN 0.702 nan 8.210 nan 0.000 0.566 53 T N 2.924 117.517 114.554 0.066 0.000 2.894 53 T HA 0.137 4.491 4.350 0.007 0.000 0.309 53 T C 0.694 175.447 174.700 0.089 0.000 1.208 53 T CA -0.143 61.997 62.100 0.067 0.000 1.016 53 T CB 1.709 70.612 68.868 0.058 0.000 1.192 53 T HN 0.707 nan 8.240 nan 0.000 0.491 54 T N -1.775 112.831 114.554 0.087 0.000 3.077 54 T HA -0.111 4.243 4.350 0.007 0.000 0.269 54 T C 1.701 176.484 174.700 0.138 0.000 1.146 54 T CA 1.492 63.660 62.100 0.112 0.000 1.091 54 T CB -0.710 68.218 68.868 0.100 0.000 0.892 54 T HN 0.764 nan 8.240 nan 0.000 0.533 55 T N -1.780 112.845 114.554 0.119 0.000 3.107 55 T HA 0.149 4.503 4.350 0.007 0.000 0.249 55 T C 0.110 174.897 174.700 0.145 0.000 1.096 55 T CA -0.522 61.651 62.100 0.120 0.000 1.012 55 T CB -0.212 68.708 68.868 0.087 0.000 0.977 55 T HN 0.193 nan 8.240 nan 0.000 0.527 56 D N 2.679 123.182 120.400 0.172 0.000 2.425 56 D HA 0.225 4.869 4.640 0.007 0.000 0.247 56 D C 0.441 176.920 176.300 0.297 0.000 1.147 56 D CA 0.029 54.152 54.000 0.204 0.000 0.879 56 D CB 0.767 41.687 40.800 0.199 0.000 1.179 56 D HN 0.352 nan 8.370 nan 0.000 0.456 57 R N 1.374 122.013 120.500 0.231 0.000 2.679 57 R HA 0.478 4.822 4.340 0.007 0.000 0.269 57 R C -0.028 176.422 176.300 0.250 0.000 1.076 57 R CA -0.125 56.063 56.100 0.146 0.000 1.160 57 R CB 0.470 30.809 30.300 0.066 0.000 1.054 57 R HN 0.472 nan 8.270 nan 0.000 0.507 58 F N -2.789 117.119 119.950 -0.070 0.000 2.741 58 F HA 0.466 4.997 4.527 0.008 0.000 0.313 58 F C -1.058 174.465 175.800 -0.461 0.000 1.153 58 F CA -1.544 56.291 58.000 -0.275 0.000 0.931 58 F CB 1.080 40.012 39.000 -0.112 0.000 1.335 58 F HN 0.129 nan 8.300 nan 0.000 0.460 59 R N 1.509 121.558 120.500 -0.752 0.000 2.216 59 R HA 0.438 4.782 4.340 0.007 0.000 0.332 59 R C 0.748 176.944 176.300 -0.173 0.000 1.056 59 R CA -0.102 55.682 56.100 -0.526 0.000 0.901 59 R CB 1.704 31.670 30.300 -0.556 0.000 1.039 59 R HN 0.785 nan 8.270 nan 0.000 0.456 60 V N 1.091 120.914 119.914 -0.152 0.000 3.573 60 V HA 0.165 4.290 4.120 0.007 0.000 0.270 60 V C 1.142 177.298 176.094 0.104 0.000 1.221 60 V CA 0.845 63.179 62.300 0.058 0.000 1.163 60 V CB -0.880 30.911 31.823 -0.053 0.000 0.847 60 V HN 1.042 nan 8.190 nan 0.000 0.468 61 G N 1.336 110.161 108.800 0.042 0.000 2.596 61 G HA2 -0.373 3.591 3.960 0.007 0.000 0.295 61 G HA3 -0.373 3.591 3.960 0.007 0.000 0.295 61 G C 0.862 175.803 174.900 0.068 0.000 1.240 61 G CA 0.653 45.804 45.100 0.085 0.000 0.985 61 G HN 0.805 nan 8.290 nan 0.000 0.555 62 S N 0.151 115.935 115.700 0.139 0.000 2.595 62 S HA 0.064 4.538 4.470 0.007 0.000 0.235 62 S C 2.372 176.905 174.600 -0.112 0.000 0.974 62 S CA 1.148 59.406 58.200 0.096 0.000 0.942 62 S CB -0.098 63.292 63.200 0.317 0.000 0.766 62 S HN 0.755 nan 8.310 nan 0.000 0.536 63 V N 1.892 121.835 119.914 0.048 0.000 2.546 63 V HA -0.215 3.909 4.120 0.007 0.000 0.254 63 V C 2.383 178.529 176.094 0.086 0.000 1.076 63 V CA 1.933 64.292 62.300 0.097 0.000 1.087 63 V CB -1.470 30.535 31.823 0.304 0.000 0.674 63 V HN 0.521 nan 8.190 nan 0.000 0.470 64 T N -0.273 114.283 114.554 0.003 0.000 2.760 64 T HA -0.278 4.076 4.350 0.007 0.000 0.269 64 T C 1.866 176.580 174.700 0.025 0.000 1.047 64 T CA 1.641 63.733 62.100 -0.014 0.000 1.139 64 T CB -0.285 68.551 68.868 -0.053 0.000 0.855 64 T HN 0.560 nan 8.240 nan 0.000 0.471 65 K N 0.959 121.247 120.400 -0.188 0.000 2.103 65 K HA -0.065 4.259 4.320 0.007 0.000 0.207 65 K C 2.709 179.247 176.600 -0.103 0.000 1.048 65 K CA 1.437 57.478 56.287 -0.410 0.000 0.930 65 K CB -0.182 31.726 32.500 -0.988 0.000 0.716 65 K HN 0.231 nan 8.250 nan 0.000 0.444 66 S N 0.723 116.423 115.700 0.000 0.000 2.383 66 S HA -0.073 4.401 4.470 0.007 0.000 0.227 66 S C 1.699 176.405 174.600 0.176 0.000 1.026 66 S CA 1.102 59.412 58.200 0.183 0.000 0.981 66 S CB -0.278 63.149 63.200 0.377 0.000 0.818 66 S HN 0.177 nan 8.310 nan 0.000 0.472 67 F N 2.230 122.165 119.950 -0.025 0.000 2.102 67 F HA -0.107 4.424 4.527 0.007 0.000 0.298 67 F C 2.803 178.694 175.800 0.152 0.000 1.105 67 F CA 1.083 59.015 58.000 -0.114 0.000 1.239 67 F CB -0.899 37.758 39.000 -0.572 0.000 0.991 67 F HN 0.088 nan 8.300 nan 0.000 0.474 68 S N -0.025 115.931 115.700 0.427 0.000 2.368 68 S HA -0.208 4.266 4.470 0.007 0.000 0.225 68 S C 2.348 177.146 174.600 0.329 0.000 1.030 68 S CA 1.088 59.558 58.200 0.450 0.000 0.999 68 S CB -0.764 62.742 63.200 0.510 0.000 0.844 68 S HN 0.379 nan 8.310 nan 0.000 0.459 69 A N 1.067 124.112 122.820 0.374 0.000 1.902 69 A HA -0.039 4.285 4.320 0.007 0.000 0.217 69 A C 2.338 180.019 177.584 0.161 0.000 1.181 69 A CA 1.423 53.631 52.037 0.285 0.000 0.623 69 A CB -0.903 18.294 19.000 0.329 0.000 0.818 69 A HN 0.336 nan 8.150 nan 0.000 0.443 70 V N -0.307 119.703 119.914 0.160 0.000 2.287 70 V HA -0.256 3.868 4.120 0.007 0.000 0.248 70 V C 2.596 178.737 176.094 0.078 0.000 1.053 70 V CA 2.087 64.446 62.300 0.098 0.000 1.027 70 V CB -0.792 31.102 31.823 0.119 0.000 0.646 70 V HN 0.383 nan 8.190 nan 0.000 0.447 71 V N -0.287 119.693 119.914 0.111 0.000 2.287 71 V HA -0.286 3.838 4.120 0.007 0.000 0.248 71 V C 2.307 178.397 176.094 -0.007 0.000 1.053 71 V CA 2.160 64.486 62.300 0.043 0.000 1.027 71 V CB -0.560 31.276 31.823 0.023 0.000 0.646 71 V HN 0.448 nan 8.190 nan 0.000 0.447 72 L N -0.888 120.334 121.223 -0.002 0.000 2.083 72 L HA -0.188 4.157 4.340 0.007 0.000 0.209 72 L C 2.370 179.212 176.870 -0.047 0.000 1.083 72 L CA 1.458 56.267 54.840 -0.053 0.000 0.752 72 L CB -0.475 41.550 42.059 -0.057 0.000 0.899 72 L HN 0.306 nan 8.230 nan 0.000 0.433 73 L N -1.001 120.213 121.223 -0.015 0.000 2.141 73 L HA -0.195 4.149 4.340 0.007 0.000 0.209 73 L C 2.657 179.508 176.870 -0.032 0.000 1.094 73 L CA 1.028 55.854 54.840 -0.024 0.000 0.763 73 L CB -0.434 41.617 42.059 -0.013 0.000 0.908 73 L HN 0.325 nan 8.230 nan 0.000 0.437 74 Q N -0.076 119.708 119.800 -0.026 0.000 2.124 74 Q HA -0.172 4.173 4.340 0.007 0.000 0.202 74 Q C 2.360 178.333 176.000 -0.044 0.000 0.977 74 Q CA 1.206 56.991 55.803 -0.030 0.000 0.850 74 Q CB -0.126 28.599 28.738 -0.021 0.000 0.901 74 Q HN 0.539 nan 8.270 nan 0.000 0.429 75 L N -0.038 121.149 121.223 -0.060 0.000 2.083 75 L HA -0.172 4.172 4.340 0.007 0.000 0.209 75 L C 2.336 179.159 176.870 -0.078 0.000 1.083 75 L CA 0.665 55.456 54.840 -0.082 0.000 0.752 75 L CB -0.536 41.450 42.059 -0.122 0.000 0.899 75 L HN 0.096 nan 8.230 nan 0.000 0.433 76 V N -0.242 119.630 119.914 -0.070 0.000 2.295 76 V HA -0.300 3.824 4.120 0.007 0.000 0.246 76 V C 2.149 178.218 176.094 -0.041 0.000 1.049 76 V CA 1.948 64.215 62.300 -0.055 0.000 1.024 76 V CB -0.531 31.263 31.823 -0.048 0.000 0.648 76 V HN 0.421 nan 8.190 nan 0.000 0.447 77 D N 0.031 120.408 120.400 -0.038 0.000 2.149 77 D HA -0.176 4.468 4.640 0.007 0.000 0.198 77 D C 2.113 178.395 176.300 -0.029 0.000 0.990 77 D CA 1.325 55.306 54.000 -0.032 0.000 0.839 77 D CB -0.174 40.608 40.800 -0.030 0.000 0.948 77 D HN 0.580 nan 8.370 nan 0.000 0.460 78 E N -0.734 119.446 120.200 -0.034 0.000 2.502 78 E HA 0.184 4.538 4.350 0.007 0.000 0.194 78 E C 1.107 177.689 176.600 -0.030 0.000 1.062 78 E CA 0.348 56.729 56.400 -0.031 0.000 0.867 78 E CB 0.315 29.994 29.700 -0.035 0.000 0.888 78 E HN 0.280 nan 8.360 nan 0.000 0.510 79 G N 1.780 110.562 108.800 -0.030 0.000 2.136 79 G HA2 -0.328 3.636 3.960 0.007 0.000 0.242 79 G HA3 -0.328 3.636 3.960 0.007 0.000 0.242 79 G C 0.741 175.626 174.900 -0.024 0.000 0.989 79 G CA 0.533 45.620 45.100 -0.021 0.000 0.682 79 G HN 0.254 nan 8.290 nan 0.000 0.522 80 K N -1.346 119.024 120.400 -0.050 0.000 2.354 80 K HA 0.509 4.833 4.320 0.007 0.000 0.194 80 K C 0.229 176.756 176.600 -0.121 0.000 1.038 80 K CA 0.198 56.442 56.287 -0.072 0.000 1.052 80 K CB 0.732 33.173 32.500 -0.098 0.000 0.861 80 K HN 0.338 nan 8.250 nan 0.000 0.535 81 L N 0.572 121.726 121.223 -0.116 0.000 2.482 81 L HA 0.363 4.707 4.340 0.007 0.000 0.263 81 L C -2.196 174.651 176.870 -0.040 0.000 0.957 81 L CA -0.537 54.187 54.840 -0.194 0.000 0.836 81 L CB 2.197 44.096 42.059 -0.267 0.000 1.324 81 L HN -0.156 nan 8.230 nan 0.000 0.406 82 D N 4.181 124.625 120.400 0.074 0.000 2.408 82 D HA 0.298 4.942 4.640 0.007 0.000 0.243 82 D C 0.968 177.310 176.300 0.070 0.000 1.075 82 D CA -0.321 53.727 54.000 0.080 0.000 0.832 82 D CB 1.646 42.513 40.800 0.111 0.000 1.162 82 D HN 0.690 nan 8.370 nan 0.000 0.515 83 L N 2.288 123.523 121.223 0.021 0.000 2.187 83 L HA -0.121 4.223 4.340 0.007 0.000 0.213 83 L C 1.187 178.074 176.870 0.028 0.000 1.100 83 L CA 0.973 55.820 54.840 0.011 0.000 0.765 83 L CB 0.020 42.075 42.059 -0.006 0.000 0.904 83 L HN 0.369 nan 8.230 nan 0.000 0.437 84 D N -0.041 120.377 120.400 0.031 0.000 2.349 84 D HA 0.176 4.820 4.640 0.007 0.000 0.214 84 D C 0.802 177.116 176.300 0.024 0.000 1.063 84 D CA 0.182 54.196 54.000 0.022 0.000 0.847 84 D CB 0.385 41.192 40.800 0.012 0.000 0.933 84 D HN 0.187 nan 8.370 nan 0.000 0.513 85 A N 0.559 123.409 122.820 0.051 0.000 2.351 85 A HA 0.395 4.719 4.320 0.007 0.000 0.257 85 A C 0.710 178.304 177.584 0.017 0.000 1.087 85 A CA -0.300 51.747 52.037 0.016 0.000 0.798 85 A CB 0.618 19.623 19.000 0.008 0.000 1.033 85 A HN 0.006 nan 8.150 nan 0.000 0.488 86 S N 0.218 115.888 115.700 -0.050 0.000 2.572 86 S HA 0.172 4.646 4.470 0.007 0.000 0.279 86 S C 1.603 176.196 174.600 -0.011 0.000 1.341 86 S CA -0.511 57.668 58.200 -0.034 0.000 1.043 86 S CB 1.253 64.417 63.200 -0.060 0.000 0.887 86 S HN 0.525 nan 8.310 nan 0.000 0.516 87 V N 2.496 122.427 119.914 0.028 0.000 2.332 87 V HA -0.201 3.923 4.120 0.007 0.000 0.248 87 V C 1.954 178.069 176.094 0.035 0.000 1.055 87 V CA 1.766 64.108 62.300 0.069 0.000 1.038 87 V CB -0.701 31.133 31.823 0.019 0.000 0.651 87 V HN 0.699 nan 8.190 nan 0.000 0.450 88 N N -0.257 118.432 118.700 -0.020 0.000 2.520 88 N HA -0.108 4.636 4.740 0.007 0.000 0.185 88 N C 1.780 177.233 175.510 -0.095 0.000 1.068 88 N CA 1.314 54.341 53.050 -0.039 0.000 0.911 88 N CB -0.419 38.047 38.487 -0.035 0.000 0.961 88 N HN 0.452 nan 8.380 nan 0.000 0.446 89 T N -0.109 114.327 114.554 -0.195 0.000 2.788 89 T HA -0.104 4.250 4.350 0.007 0.000 0.268 89 T C 1.178 175.643 174.700 -0.392 0.000 1.044 89 T CA 1.188 63.072 62.100 -0.360 0.000 1.139 89 T CB -0.158 68.360 68.868 -0.584 0.000 0.867 89 T HN 0.314 nan 8.240 nan 0.000 0.454 90 Y N -0.014 120.258 120.300 -0.047 0.000 2.436 90 Y HA 0.418 4.972 4.550 0.007 0.000 0.288 90 Y C 0.909 176.776 175.900 -0.054 0.000 1.112 90 Y CA 0.017 58.084 58.100 -0.054 0.000 1.220 90 Y CB 0.260 38.679 38.460 -0.067 0.000 1.073 90 Y HN 0.052 nan 8.280 nan 0.000 0.552 91 L N 2.381 123.652 121.223 0.080 0.000 2.457 91 L HA 0.394 4.738 4.340 0.007 0.000 0.252 91 L C -2.758 174.114 176.870 0.004 0.000 1.132 91 L CA -1.973 52.886 54.840 0.031 0.000 0.938 91 L CB 1.075 43.144 42.059 0.016 0.000 1.246 91 L HN -0.235 nan 8.230 nan 0.000 0.476 92 P HA 0.098 nan 4.420 nan 0.000 0.267 92 P C 1.034 178.329 177.300 -0.009 0.000 1.205 92 P CA 0.641 63.731 63.100 -0.017 0.000 0.765 92 P CB 0.990 32.679 31.700 -0.019 0.000 0.828 93 G N 2.293 111.087 108.800 -0.011 0.000 2.168 93 G HA2 -0.329 3.635 3.960 0.007 0.000 0.263 93 G HA3 -0.329 3.635 3.960 0.007 0.000 0.263 93 G C 0.634 175.535 174.900 0.002 0.000 0.977 93 G CA 0.350 45.447 45.100 -0.005 0.000 0.659 93 G HN 0.544 nan 8.290 nan 0.000 0.533 94 L N -0.335 120.889 121.223 0.002 0.000 2.005 94 L HA 0.422 4.766 4.340 0.007 0.000 0.207 94 L C 1.554 178.432 176.870 0.012 0.000 1.072 94 L CA 1.643 56.487 54.840 0.007 0.000 0.744 94 L CB -0.081 41.980 42.059 0.003 0.000 0.895 94 L HN 0.370 nan 8.230 nan 0.000 0.433 95 L N 0.295 121.523 121.223 0.009 0.000 2.344 95 L HA 0.319 4.663 4.340 0.007 0.000 0.272 95 L C -1.325 175.553 176.870 0.013 0.000 1.035 95 L CA -1.640 53.209 54.840 0.015 0.000 0.807 95 L CB 0.836 42.902 42.059 0.012 0.000 1.237 95 L HN -0.042 nan 8.230 nan 0.000 0.442 96 P HA -0.055 nan 4.420 nan 0.000 0.233 96 P C -0.296 177.012 177.300 0.012 0.000 1.167 96 P CA 0.861 63.971 63.100 0.017 0.000 0.770 96 P CB 0.362 32.076 31.700 0.025 0.000 0.837 97 D N -0.039 120.368 120.400 0.011 0.000 2.620 97 D HA 0.088 4.732 4.640 0.007 0.000 0.252 97 D C 0.391 176.691 176.300 0.001 0.000 1.207 97 D CA -0.409 53.596 54.000 0.007 0.000 0.884 97 D CB 1.069 41.877 40.800 0.013 0.000 1.262 97 D HN -0.327 nan 8.370 nan 0.000 0.552 98 D N 2.263 122.659 120.400 -0.006 0.000 2.263 98 D HA -0.082 4.563 4.640 0.007 0.000 0.208 98 D C 1.404 177.695 176.300 -0.015 0.000 0.971 98 D CA 0.601 54.592 54.000 -0.015 0.000 0.867 98 D CB 0.340 41.126 40.800 -0.022 0.000 0.929 98 D HN 0.430 nan 8.370 nan 0.000 0.492 99 R N 0.070 120.566 120.500 -0.007 0.000 2.307 99 R HA 0.142 4.486 4.340 0.007 0.000 0.199 99 R C 0.663 176.964 176.300 0.001 0.000 1.000 99 R CA -0.021 56.076 56.100 -0.004 0.000 1.023 99 R CB 0.257 30.558 30.300 0.002 0.000 0.908 99 R HN 0.179 nan 8.270 nan 0.000 0.473 100 I N 2.225 122.796 120.570 0.002 0.000 2.517 100 I HA -0.043 4.131 4.170 0.007 0.000 0.285 100 I C 1.003 177.120 176.117 0.000 0.000 1.106 100 I CA 0.223 61.525 61.300 0.003 0.000 1.402 100 I CB 0.946 38.948 38.000 0.005 0.000 1.399 100 I HN 0.077 nan 8.210 nan 0.000 0.535 101 T N 2.286 116.842 114.554 0.002 0.000 2.936 101 T HA 0.337 4.692 4.350 0.007 0.000 0.282 101 T C 1.134 175.833 174.700 -0.003 0.000 1.003 101 T CA -0.889 61.215 62.100 0.008 0.000 1.005 101 T CB 1.844 70.719 68.868 0.012 0.000 1.097 101 T HN 0.220 nan 8.240 nan 0.000 0.532 102 V N 1.072 120.993 119.914 0.012 0.000 2.287 102 V HA -0.131 3.993 4.120 0.007 0.000 0.248 102 V C 3.017 179.083 176.094 -0.047 0.000 1.053 102 V CA 2.163 64.448 62.300 -0.025 0.000 1.027 102 V CB -0.989 30.832 31.823 -0.004 0.000 0.646 102 V HN 0.932 nan 8.190 nan 0.000 0.447 103 R N -0.315 120.177 120.500 -0.015 0.000 2.091 103 R HA -0.224 4.120 4.340 0.007 0.000 0.238 103 R C 2.426 178.730 176.300 0.006 0.000 1.136 103 R CA 1.971 58.070 56.100 -0.002 0.000 0.959 103 R CB -0.192 30.115 30.300 0.011 0.000 0.856 103 R HN 0.616 nan 8.270 nan 0.000 0.437 104 Q N -0.509 119.293 119.800 0.003 0.000 2.084 104 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 104 Q C 2.167 178.149 176.000 -0.030 0.000 0.978 104 Q CA 1.651 57.462 55.803 0.012 0.000 0.844 104 Q CB 0.042 28.790 28.738 0.015 0.000 0.898 104 Q HN 0.187 nan 8.270 nan 0.000 0.426 105 V N 0.824 120.688 119.914 -0.083 0.000 2.295 105 V HA -0.276 3.849 4.120 0.007 0.000 0.246 105 V C 2.099 178.022 176.094 -0.286 0.000 1.049 105 V CA 1.770 63.962 62.300 -0.179 0.000 1.024 105 V CB -0.385 31.319 31.823 -0.199 0.000 0.648 105 V HN 0.445 nan 8.190 nan 0.000 0.447 106 M N 0.435 119.904 119.600 -0.218 0.000 2.460 106 M HA -0.081 4.403 4.480 0.007 0.000 0.263 106 M C 1.765 178.166 176.300 0.168 0.000 1.071 106 M CA 1.675 56.901 55.300 -0.124 0.000 1.096 106 M CB -0.301 32.288 32.600 -0.019 0.000 1.408 106 M HN 0.540 nan 8.290 nan 0.000 0.463 107 S N -2.286 113.483 115.700 0.116 0.000 2.554 107 S HA 0.090 4.564 4.470 0.007 0.000 0.226 107 S C 0.262 175.001 174.600 0.232 0.000 0.980 107 S CA -0.498 57.891 58.200 0.315 0.000 0.939 107 S CB -0.319 63.056 63.200 0.292 0.000 0.832 107 S HN 0.512 nan 8.310 nan 0.000 0.486 108 H N 1.073 120.203 119.070 0.099 0.000 2.839 108 H HA -0.103 4.457 4.556 0.007 0.000 0.298 108 H C 0.296 175.584 175.328 -0.067 0.000 1.224 108 H CA 1.057 57.041 56.048 -0.107 0.000 1.144 108 H CB -1.670 27.835 29.762 -0.428 0.000 1.372 108 H HN 0.600 nan 8.280 nan 0.000 0.408 109 R N 0.042 120.595 120.500 0.089 0.000 2.509 109 R HA 0.103 4.447 4.340 0.007 0.000 0.300 109 R C 1.748 178.076 176.300 0.047 0.000 0.985 109 R CA 0.704 56.858 56.100 0.090 0.000 1.092 109 R CB 0.574 30.952 30.300 0.129 0.000 1.237 109 R HN 0.316 nan 8.270 nan 0.000 0.546 110 S N -0.583 115.130 115.700 0.021 0.000 2.461 110 S HA 0.035 4.509 4.470 0.007 0.000 0.228 110 S C 1.650 176.266 174.600 0.027 0.000 1.005 110 S CA 0.714 58.924 58.200 0.015 0.000 0.942 110 S CB 0.244 63.441 63.200 -0.004 0.000 0.776 110 S HN 0.442 nan 8.310 nan 0.000 0.514 111 G N 0.957 109.774 108.800 0.028 0.000 2.179 111 G HA2 -0.242 3.722 3.960 0.007 0.000 0.260 111 G HA3 -0.242 3.722 3.960 0.007 0.000 0.260 111 G C -0.002 174.934 174.900 0.060 0.000 0.977 111 G CA 0.301 45.425 45.100 0.040 0.000 0.641 111 G HN 0.562 nan 8.290 nan 0.000 0.533 112 L N 0.381 121.637 121.223 0.055 0.000 2.455 112 L HA 0.335 4.679 4.340 0.007 0.000 0.272 112 L C 1.091 178.025 176.870 0.107 0.000 1.174 112 L CA -0.970 53.926 54.840 0.094 0.000 0.869 112 L CB 0.343 42.452 42.059 0.083 0.000 1.130 112 L HN 0.251 nan 8.230 nan 0.000 0.474 113 Y N 3.237 123.552 120.300 0.025 0.000 2.610 113 Y HA -0.072 4.482 4.550 0.007 0.000 0.332 113 Y C 0.581 176.463 175.900 -0.031 0.000 1.201 113 Y CA -0.147 57.938 58.100 -0.025 0.000 1.465 113 Y CB 0.437 38.873 38.460 -0.040 0.000 1.283 113 Y HN 0.498 nan 8.280 nan 0.000 0.563 114 D N 5.745 125.760 120.400 -0.642 0.000 2.336 114 D HA -0.062 4.582 4.640 0.007 0.000 0.249 114 D C 0.544 176.501 176.300 -0.572 0.000 1.213 114 D CA -0.087 53.607 54.000 -0.510 0.000 0.870 114 D CB 0.209 40.730 40.800 -0.463 0.000 1.076 114 D HN 0.710 nan 8.370 nan 0.000 0.483 115 Y N 1.656 121.905 120.300 -0.084 0.000 2.315 115 Y HA -0.207 4.347 4.550 0.007 0.000 0.288 115 Y C 2.119 177.958 175.900 -0.102 0.000 1.154 115 Y CA 1.465 59.571 58.100 0.010 0.000 1.229 115 Y CB -1.224 37.255 38.460 0.033 0.000 0.980 115 Y HN 0.319 nan 8.280 nan 0.000 0.540 116 T N -2.136 112.010 114.554 -0.681 0.000 3.007 116 T HA -0.148 4.207 4.350 0.007 0.000 0.270 116 T C 1.245 175.751 174.700 -0.324 0.000 1.107 116 T CA 1.319 63.127 62.100 -0.488 0.000 1.118 116 T CB -0.885 67.814 68.868 -0.282 0.000 0.889 116 T HN 0.656 nan 8.240 nan 0.000 0.506 117 N N 1.099 119.621 118.700 -0.297 0.000 2.550 117 N HA -0.030 4.714 4.740 0.007 0.000 0.186 117 N C 0.481 175.955 175.510 -0.061 0.000 1.110 117 N CA 0.654 53.595 53.050 -0.181 0.000 0.912 117 N CB 0.046 38.389 38.487 -0.240 0.000 0.968 117 N HN 0.414 nan 8.380 nan 0.000 0.448 118 D N -0.115 120.266 120.400 -0.032 0.000 2.389 118 D HA 0.126 4.770 4.640 0.007 0.000 0.206 118 D C 1.583 177.819 176.300 -0.108 0.000 1.055 118 D CA 0.370 54.389 54.000 0.030 0.000 0.856 118 D CB 0.359 41.251 40.800 0.154 0.000 0.957 118 D HN 0.245 nan 8.370 nan 0.000 0.509 119 M N -0.970 118.431 119.600 -0.331 0.000 2.429 119 M HA 0.106 4.590 4.480 0.007 0.000 0.265 119 M C 0.235 176.184 176.300 -0.584 0.000 1.120 119 M CA 0.855 55.767 55.300 -0.647 0.000 1.173 119 M CB 0.458 32.216 32.600 -1.404 0.000 1.343 119 M HN -0.135 nan 8.290 nan 0.000 0.464 120 F N -0.603 119.292 119.950 -0.091 0.000 2.805 120 F HA 0.469 5.000 4.527 0.007 0.000 0.317 120 F C 1.588 177.356 175.800 -0.054 0.000 1.146 120 F CA -0.744 57.199 58.000 -0.095 0.000 1.265 120 F CB -1.196 37.698 39.000 -0.177 0.000 0.992 120 F HN -0.035 nan 8.300 nan 0.000 0.511 121 A N -0.428 122.439 122.820 0.079 0.000 1.908 121 A HA -0.151 4.174 4.320 0.007 0.000 0.218 121 A C 1.246 178.871 177.584 0.069 0.000 1.181 121 A CA 1.199 53.272 52.037 0.061 0.000 0.627 121 A CB -0.427 18.598 19.000 0.041 0.000 0.818 121 A HN 0.411 nan 8.150 nan 0.000 0.445 122 Q N -0.237 119.610 119.800 0.079 0.000 2.368 122 Q HA 0.325 4.669 4.340 0.007 0.000 0.256 122 Q C 0.436 176.503 176.000 0.111 0.000 0.980 122 Q CA -0.173 55.677 55.803 0.078 0.000 0.887 122 Q CB 1.255 30.032 28.738 0.066 0.000 1.221 122 Q HN 0.390 nan 8.270 nan 0.000 0.458 123 T N 1.058 115.664 114.554 0.086 0.000 2.643 123 T HA -0.141 4.213 4.350 0.007 0.000 0.264 123 T C 1.768 176.532 174.700 0.108 0.000 1.045 123 T CA 1.327 63.471 62.100 0.074 0.000 1.155 123 T CB 0.086 68.957 68.868 0.005 0.000 0.863 123 T HN 0.332 nan 8.240 nan 0.000 0.420 124 V N 2.184 122.154 119.914 0.093 0.000 2.323 124 V HA -0.060 4.064 4.120 0.007 0.000 0.244 124 V C -0.582 175.617 176.094 0.176 0.000 1.041 124 V CA 1.499 63.883 62.300 0.138 0.000 1.025 124 V CB -1.472 30.407 31.823 0.094 0.000 0.656 124 V HN 0.354 nan 8.190 nan 0.000 0.451 125 P HA -0.133 nan 4.420 nan 0.000 0.215 125 P C 1.718 179.100 177.300 0.137 0.000 1.153 125 P CA 1.888 65.053 63.100 0.109 0.000 0.853 125 P CB -0.308 31.439 31.700 0.079 0.000 0.788 126 G N -0.981 107.934 108.800 0.192 0.000 2.418 126 G HA2 -0.290 3.675 3.960 0.007 0.000 0.217 126 G HA3 -0.290 3.675 3.960 0.007 0.000 0.217 126 G C 1.396 176.517 174.900 0.368 0.000 1.158 126 G CA 0.336 45.599 45.100 0.272 0.000 0.771 126 G HN 0.177 nan 8.290 nan 0.000 0.545 127 F N 1.534 121.591 119.950 0.178 0.000 2.095 127 F HA -0.082 4.449 4.527 0.006 0.000 0.298 127 F C 2.459 178.331 175.800 0.121 0.000 1.104 127 F CA 2.096 60.154 58.000 0.097 0.000 1.232 127 F CB -0.286 38.706 39.000 -0.015 0.000 0.987 127 F HN 0.304 nan 8.300 nan 0.000 0.475 128 E N -0.901 119.270 120.200 -0.047 0.000 2.204 128 E HA -0.210 4.144 4.350 0.007 0.000 0.195 128 E C 2.336 178.877 176.600 -0.100 0.000 0.990 128 E CA 1.080 57.392 56.400 -0.147 0.000 0.821 128 E CB -0.267 29.433 29.700 -0.001 0.000 0.750 128 E HN 0.428 nan 8.360 nan 0.000 0.477 129 S N -0.292 115.406 115.700 -0.003 0.000 2.371 129 S HA -0.116 4.358 4.470 0.007 0.000 0.224 129 S C 2.041 176.672 174.600 0.052 0.000 1.029 129 S CA 1.375 59.593 58.200 0.029 0.000 0.978 129 S CB -0.014 63.224 63.200 0.064 0.000 0.833 129 S HN 0.333 nan 8.310 nan 0.000 0.466 130 V N 1.341 121.321 119.914 0.109 0.000 3.174 130 V HA 0.204 4.329 4.120 0.007 0.000 0.254 130 V C 2.221 178.418 176.094 0.172 0.000 1.120 130 V CA 0.888 63.346 62.300 0.263 0.000 1.114 130 V CB -0.898 31.211 31.823 0.475 0.000 0.756 130 V HN 0.594 nan 8.190 nan 0.000 0.467 131 R N 3.280 123.722 120.500 -0.096 0.000 2.120 131 R HA -0.098 4.247 4.340 0.007 0.000 0.234 131 R C 1.379 177.658 176.300 -0.036 0.000 1.123 131 R CA 2.022 58.023 56.100 -0.165 0.000 0.975 131 R CB -0.886 28.951 30.300 -0.772 0.000 0.866 131 R HN 0.713 nan 8.270 nan 0.000 0.446 132 N N 0.597 119.258 118.700 -0.065 0.000 2.275 132 N HA 0.109 4.854 4.740 0.007 0.000 0.236 132 N C -0.788 174.675 175.510 -0.079 0.000 1.154 132 N CA -0.316 52.697 53.050 -0.061 0.000 0.866 132 N CB 0.531 38.973 38.487 -0.075 0.000 1.093 132 N HN 0.153 nan 8.380 nan 0.000 0.515 133 K N 0.097 120.449 120.400 -0.081 0.000 2.098 133 K HA 0.517 4.841 4.320 0.007 0.000 0.258 133 K C -0.816 175.646 176.600 -0.230 0.000 0.973 133 K CA -0.789 55.349 56.287 -0.248 0.000 0.898 133 K CB 2.469 34.681 32.500 -0.479 0.000 1.057 133 K HN -0.175 nan 8.250 nan 0.000 0.447 134 V N 3.873 123.599 119.914 -0.314 0.000 2.378 134 V HA 0.362 4.486 4.120 0.007 0.000 0.288 134 V C -0.937 175.007 176.094 -0.250 0.000 1.016 134 V CA -0.747 61.453 62.300 -0.167 0.000 0.840 134 V CB 0.409 32.159 31.823 -0.122 0.000 0.994 134 V HN 0.535 nan 8.190 nan 0.000 0.431 135 F N 2.376 122.373 119.950 0.079 0.000 2.458 135 F HA 0.591 5.122 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 -0.417 57.600 58.000 0.029 0.000 0.995 135 F CB 1.946 40.962 39.000 0.027 0.000 1.170 135 F HN 0.543 nan 8.300 nan 0.000 0.478 136 S N 1.375 117.175 115.700 0.166 0.000 2.632 136 S HA 0.211 4.685 4.470 0.007 0.000 0.267 136 S C 0.713 175.336 174.600 0.038 0.000 1.276 136 S CA -0.499 57.731 58.200 0.050 0.000 0.998 136 S CB 0.410 63.653 63.200 0.073 0.000 0.953 136 S HN 0.601 nan 8.310 nan 0.000 0.547 137 Y N 0.280 120.612 120.300 0.053 0.000 2.181 137 Y HA -0.155 4.399 4.550 0.007 0.000 0.288 137 Y C 3.001 178.891 175.900 -0.017 0.000 1.146 137 Y CA 1.616 59.717 58.100 0.001 0.000 1.164 137 Y CB -0.509 37.947 38.460 -0.005 0.000 0.982 137 Y HN 0.710 nan 8.280 nan 0.000 0.515 138 Q N 0.884 120.786 119.800 0.169 0.000 2.135 138 Q HA -0.193 4.151 4.340 0.007 0.000 0.204 138 Q C 1.404 177.438 176.000 0.058 0.000 0.981 138 Q CA 2.035 57.893 55.803 0.093 0.000 0.856 138 Q CB -0.347 28.439 28.738 0.081 0.000 0.902 138 Q HN 0.363 nan 8.270 nan 0.000 0.425 139 D N -0.279 120.165 120.400 0.074 0.000 2.123 139 D HA -0.165 4.479 4.640 0.007 0.000 0.196 139 D C 1.830 178.104 176.300 -0.043 0.000 0.992 139 D CA 1.323 55.369 54.000 0.076 0.000 0.833 139 D CB -0.148 40.782 40.800 0.216 0.000 0.954 139 D HN 0.344 nan 8.370 nan 0.000 0.455 140 L N 0.408 121.531 121.223 -0.168 0.000 2.056 140 L HA -0.119 4.225 4.340 0.007 0.000 0.207 140 L C 2.408 179.098 176.870 -0.299 0.000 1.078 140 L CA 0.403 54.947 54.840 -0.494 0.000 0.749 140 L CB -0.257 41.377 42.059 -0.708 0.000 0.901 140 L HN 0.025 nan 8.230 nan 0.000 0.433 141 I N -0.007 120.507 120.570 -0.094 0.000 2.163 141 I HA -0.260 3.915 4.170 0.007 0.000 0.243 141 I C 2.564 178.699 176.117 0.029 0.000 1.085 141 I CA 1.723 63.024 61.300 0.002 0.000 1.347 141 I CB -1.552 36.465 38.000 0.028 0.000 1.044 141 I HN 0.264 nan 8.210 nan 0.000 0.408 142 T N 1.777 116.342 114.554 0.017 0.000 2.720 142 T HA -0.142 4.212 4.350 0.007 0.000 0.268 142 T C 2.157 176.890 174.700 0.055 0.000 1.037 142 T CA 1.141 63.262 62.100 0.036 0.000 1.144 142 T CB -0.348 68.540 68.868 0.034 0.000 0.864 142 T HN 0.240 nan 8.240 nan 0.000 0.444 143 L N 0.760 122.007 121.223 0.039 0.000 2.046 143 L HA -0.132 4.212 4.340 0.007 0.000 0.208 143 L C 2.877 179.879 176.870 0.220 0.000 1.077 143 L CA 1.278 56.178 54.840 0.100 0.000 0.747 143 L CB -0.656 41.421 42.059 0.031 0.000 0.896 143 L HN 0.293 nan 8.230 nan 0.000 0.432 144 S N 0.255 116.102 115.700 0.245 0.000 2.370 144 S HA -0.148 4.327 4.470 0.007 0.000 0.226 144 S C 1.843 176.606 174.600 0.271 0.000 1.033 144 S CA 1.163 59.577 58.200 0.356 0.000 1.011 144 S CB -0.229 63.161 63.200 0.316 0.000 0.852 144 S HN 0.361 nan 8.310 nan 0.000 0.457 145 L N 0.748 122.067 121.223 0.160 0.000 2.622 145 L HA 0.099 4.443 4.340 0.007 0.000 0.233 145 L C 2.175 179.074 176.870 0.049 0.000 1.156 145 L CA 0.501 55.400 54.840 0.098 0.000 0.866 145 L CB -0.338 41.760 42.059 0.066 0.000 0.980 145 L HN 0.300 nan 8.230 nan 0.000 0.448 146 K N -0.890 119.538 120.400 0.047 0.000 2.362 146 K HA -0.024 4.300 4.320 0.007 0.000 0.200 146 K C 0.338 176.762 176.600 -0.292 0.000 1.046 146 K CA 0.654 56.883 56.287 -0.097 0.000 0.952 146 K CB 0.037 32.480 32.500 -0.095 0.000 0.753 146 K HN 0.413 nan 8.250 nan 0.000 0.466 147 H N -0.979 117.979 119.070 -0.186 0.000 2.621 147 H HA 0.232 4.792 4.556 0.007 0.000 0.360 147 H C 0.305 175.555 175.328 -0.130 0.000 1.163 147 H CA -0.799 55.072 56.048 -0.296 0.000 1.194 147 H CB 1.696 30.961 29.762 -0.828 0.000 1.649 147 H HN 0.099 nan 8.280 nan 0.000 0.532 148 G N 0.650 109.461 108.800 0.018 0.000 2.634 148 G HA2 0.302 4.266 3.960 0.007 0.000 0.255 148 G HA3 0.302 4.266 3.960 0.007 0.000 0.255 148 G C 0.443 175.404 174.900 0.102 0.000 1.205 148 G CA -0.369 44.759 45.100 0.048 0.000 0.884 148 G HN 0.484 nan 8.290 nan 0.000 0.549 149 V N -1.362 118.605 119.914 0.088 0.000 3.237 149 V HA 0.430 4.554 4.120 0.007 0.000 0.305 149 V C 1.321 177.476 176.094 0.101 0.000 1.096 149 V CA 0.719 63.080 62.300 0.102 0.000 1.130 149 V CB 1.016 32.882 31.823 0.072 0.000 1.048 149 V HN 0.976 nan 8.190 nan 0.000 0.484 150 T N -1.361 113.254 114.554 0.101 0.000 3.040 150 T HA 0.255 4.609 4.350 0.007 0.000 0.250 150 T C 0.443 175.180 174.700 0.061 0.000 1.058 150 T CA 0.311 62.464 62.100 0.089 0.000 0.988 150 T CB -0.793 68.128 68.868 0.088 0.000 0.993 150 T HN 1.109 nan 8.240 nan 0.000 0.519 151 N N -0.081 118.652 118.700 0.054 0.000 2.961 151 N HA 0.444 5.188 4.740 0.007 0.000 0.245 151 N C -1.177 174.359 175.510 0.044 0.000 1.404 151 N CA -0.855 52.223 53.050 0.047 0.000 0.880 151 N CB 1.333 39.849 38.487 0.047 0.000 1.461 151 N HN 0.147 nan 8.380 nan 0.000 0.510 152 A N 0.304 123.148 122.820 0.041 0.000 2.406 152 A HA 0.436 4.760 4.320 0.007 0.000 0.243 152 A C -2.267 175.339 177.584 0.037 0.000 1.082 152 A CA -0.792 51.267 52.037 0.036 0.000 0.786 152 A CB -0.793 18.227 19.000 0.033 0.000 1.029 152 A HN 0.523 nan 8.150 nan 0.000 0.495 153 P HA 0.224 nan 4.420 nan 0.000 0.263 153 P C 0.991 178.313 177.300 0.037 0.000 1.195 153 P CA 1.966 65.084 63.100 0.031 0.000 0.762 153 P CB 0.521 32.234 31.700 0.022 0.000 0.799 154 G N 3.192 112.019 108.800 0.045 0.000 2.212 154 G HA2 -0.353 3.612 3.960 0.007 0.000 0.266 154 G HA3 -0.353 3.612 3.960 0.007 0.000 0.266 154 G C 1.077 176.019 174.900 0.071 0.000 0.978 154 G CA 0.395 45.529 45.100 0.058 0.000 0.632 154 G HN 0.665 nan 8.290 nan 0.000 0.537 155 A N -0.639 122.220 122.820 0.065 0.000 2.072 155 A HA 0.776 5.100 4.320 0.007 0.000 0.216 155 A C 1.330 178.966 177.584 0.086 0.000 1.156 155 A CA 1.899 53.976 52.037 0.067 0.000 0.701 155 A CB 0.008 19.041 19.000 0.054 0.000 0.816 155 A HN 2.235 nan 8.150 nan 0.000 0.458 156 A N -1.771 121.108 122.820 0.099 0.000 2.574 156 A HA 0.531 4.855 4.320 0.007 0.000 0.297 156 A C -1.226 176.455 177.584 0.161 0.000 1.062 156 A CA -0.519 51.592 52.037 0.123 0.000 0.686 156 A CB 0.392 19.445 19.000 0.088 0.000 1.285 156 A HN 0.531 nan 8.150 nan 0.000 0.403 157 Y N 1.729 122.080 120.300 0.086 0.000 2.359 157 Y HA 0.540 5.094 4.550 0.007 0.000 0.334 157 Y C 0.403 176.349 175.900 0.077 0.000 1.058 157 Y CA 0.651 58.811 58.100 0.100 0.000 1.244 157 Y CB 0.971 39.500 38.460 0.116 0.000 1.187 157 Y HN 0.740 nan 8.280 nan 0.000 0.510 158 S N 6.899 122.238 115.700 -0.602 0.000 2.680 158 S HA 0.190 4.664 4.470 0.007 0.000 0.262 158 S C -1.581 172.682 174.600 -0.561 0.000 1.138 158 S CA -0.600 57.317 58.200 -0.470 0.000 1.072 158 S CB -0.161 62.937 63.200 -0.171 0.000 1.097 158 S HN 0.661 nan 8.310 nan 0.000 0.468 159 Y N 4.006 123.796 120.300 -0.850 0.000 2.717 159 Y HA 0.422 4.976 4.550 0.007 0.000 0.330 159 Y C 0.318 175.957 175.900 -0.436 0.000 1.217 159 Y CA 1.219 58.804 58.100 -0.859 0.000 1.506 159 Y CB 0.608 38.684 38.460 -0.641 0.000 1.268 159 Y HN 0.596 nan 8.280 nan 0.000 0.561 160 S N 5.260 120.646 115.700 -0.523 0.000 2.603 160 S HA 0.240 4.714 4.470 0.007 0.000 0.274 160 S C 0.175 174.705 174.600 -0.116 0.000 1.168 160 S CA -0.808 57.273 58.200 -0.198 0.000 0.963 160 S CB 0.727 63.882 63.200 -0.075 0.000 1.078 160 S HN 0.964 nan 8.310 nan 0.000 0.477 161 N N 2.244 120.891 118.700 -0.089 0.000 2.272 161 N HA -0.125 4.619 4.740 0.007 0.000 0.185 161 N C 1.145 176.823 175.510 0.280 0.000 1.014 161 N CA 1.603 54.713 53.050 0.100 0.000 0.870 161 N CB 0.012 38.543 38.487 0.074 0.000 0.975 161 N HN 0.656 nan 8.380 nan 0.000 0.433 162 T N 0.686 115.389 114.554 0.250 0.000 2.737 162 T HA -0.137 4.217 4.350 0.007 0.000 0.269 162 T C 1.380 176.188 174.700 0.179 0.000 1.040 162 T CA 1.250 63.559 62.100 0.347 0.000 1.142 162 T CB -0.410 68.618 68.868 0.267 0.000 0.861 162 T HN 0.410 nan 8.240 nan 0.000 0.456 163 N N 0.201 118.970 118.700 0.115 0.000 2.149 163 N HA -0.050 4.694 4.740 0.007 0.000 0.188 163 N C 1.200 176.583 175.510 -0.213 0.000 1.019 163 N CA 1.094 54.111 53.050 -0.056 0.000 0.857 163 N CB -0.219 38.205 38.487 -0.105 0.000 0.997 163 N HN 0.314 nan 8.380 nan 0.000 0.426 164 F N -0.258 119.718 119.950 0.042 0.000 2.776 164 F HA 0.137 4.668 4.527 0.007 0.000 0.300 164 F C 1.790 177.639 175.800 0.083 0.000 1.116 164 F CA -0.032 58.002 58.000 0.057 0.000 1.375 164 F CB 0.061 39.117 39.000 0.094 0.000 1.109 164 F HN -0.152 nan 8.300 nan 0.000 0.585 165 V N -0.800 119.243 119.914 0.214 0.000 2.307 165 V HA -0.250 3.874 4.120 0.007 0.000 0.245 165 V C 2.296 178.361 176.094 -0.049 0.000 1.045 165 V CA 1.583 63.978 62.300 0.158 0.000 1.024 165 V CB -0.713 31.233 31.823 0.204 0.000 0.651 165 V HN 0.130 nan 8.190 nan 0.000 0.449 166 V N 0.518 120.387 119.914 -0.074 0.000 2.324 166 V HA -0.317 3.807 4.120 0.007 0.000 0.250 166 V C 2.746 178.693 176.094 -0.244 0.000 1.060 166 V CA 2.129 64.336 62.300 -0.155 0.000 1.042 166 V CB -1.284 30.459 31.823 -0.134 0.000 0.650 166 V HN 0.570 nan 8.190 nan 0.000 0.450 167 A N 0.563 123.208 122.820 -0.290 0.000 1.883 167 A HA -0.164 4.160 4.320 0.007 0.000 0.217 167 A C 2.447 179.880 177.584 -0.252 0.000 1.186 167 A CA 2.203 54.061 52.037 -0.297 0.000 0.624 167 A CB -1.324 17.457 19.000 -0.365 0.000 0.822 167 A HN 0.548 nan 8.150 nan 0.000 0.444 168 G N -1.144 107.498 108.800 -0.264 0.000 2.418 168 G HA2 -0.230 3.734 3.960 0.007 0.000 0.217 168 G HA3 -0.230 3.734 3.960 0.007 0.000 0.217 168 G C 1.652 176.114 174.900 -0.729 0.000 1.158 168 G CA 1.172 46.014 45.100 -0.429 0.000 0.771 168 G HN 0.466 nan 8.290 nan 0.000 0.545 169 M N -0.200 118.905 119.600 -0.824 0.000 2.117 169 M HA 0.058 4.542 4.480 0.007 0.000 0.262 169 M C 2.463 178.563 176.300 -0.333 0.000 1.065 169 M CA 1.170 56.111 55.300 -0.598 0.000 1.114 169 M CB -0.142 32.221 32.600 -0.395 0.000 1.361 169 M HN 0.211 nan 8.290 nan 0.000 0.408 170 L N -0.360 120.691 121.223 -0.287 0.000 2.027 170 L HA -0.226 4.118 4.340 0.007 0.000 0.206 170 L C 2.264 178.985 176.870 -0.249 0.000 1.074 170 L CA 1.222 55.916 54.840 -0.243 0.000 0.745 170 L CB -0.587 41.322 42.059 -0.250 0.000 0.898 170 L HN 0.333 nan 8.230 nan 0.000 0.433 171 I N -0.273 120.144 120.570 -0.255 0.000 2.127 171 I HA -0.303 3.871 4.170 0.007 0.000 0.241 171 I C 2.494 178.483 176.117 -0.214 0.000 1.075 171 I CA 1.519 62.681 61.300 -0.230 0.000 1.334 171 I CB -0.322 37.533 38.000 -0.241 0.000 1.040 171 I HN 0.295 nan 8.210 nan 0.000 0.405 172 E N 0.535 120.610 120.200 -0.210 0.000 2.106 172 E HA -0.262 4.092 4.350 0.007 0.000 0.192 172 E C 2.051 178.570 176.600 -0.135 0.000 0.984 172 E CA 0.969 57.285 56.400 -0.140 0.000 0.806 172 E CB -0.051 29.612 29.700 -0.061 0.000 0.750 172 E HN 0.243 nan 8.360 nan 0.000 0.458 173 K N 1.562 121.878 120.400 -0.139 0.000 2.009 173 K HA -0.130 4.194 4.320 0.007 0.000 0.210 173 K C 1.904 178.427 176.600 -0.127 0.000 1.049 173 K CA 1.305 57.528 56.287 -0.108 0.000 0.929 173 K CB -0.310 32.137 32.500 -0.089 0.000 0.714 173 K HN 0.067 nan 8.250 nan 0.000 0.440 174 L N 0.195 121.320 121.223 -0.165 0.000 2.240 174 L HA -0.029 4.315 4.340 0.007 0.000 0.211 174 L C 2.216 178.967 176.870 -0.198 0.000 1.106 174 L CA 1.463 56.200 54.840 -0.171 0.000 0.793 174 L CB -0.543 41.383 42.059 -0.223 0.000 0.927 174 L HN 0.476 nan 8.230 nan 0.000 0.446 175 T N -4.516 109.888 114.554 -0.250 0.000 3.037 175 T HA 0.165 4.519 4.350 0.007 0.000 0.252 175 T C 1.558 175.888 174.700 -0.617 0.000 1.073 175 T CA 0.608 62.470 62.100 -0.396 0.000 1.091 175 T CB 0.533 69.190 68.868 -0.352 0.000 0.935 175 T HN 0.379 nan 8.240 nan 0.000 0.488 176 G N 1.100 109.674 108.800 -0.378 0.000 2.148 176 G HA2 -0.218 3.746 3.960 0.007 0.000 0.254 176 G HA3 -0.218 3.746 3.960 0.007 0.000 0.254 176 G C -0.068 174.715 174.900 -0.195 0.000 0.981 176 G CA 0.507 45.437 45.100 -0.282 0.000 0.670 176 G HN 0.849 nan 8.290 nan 0.000 0.528 177 H N -0.302 118.732 119.070 -0.060 0.000 2.797 177 H HA 0.674 5.235 4.556 0.008 0.000 0.362 177 H C 0.625 175.910 175.328 -0.073 0.000 1.183 177 H CA -0.495 55.515 56.048 -0.063 0.000 1.197 177 H CB 1.546 31.257 29.762 -0.085 0.000 1.835 177 H HN 0.364 nan 8.280 nan 0.000 0.567 178 S N 0.143 115.892 115.700 0.082 0.000 2.593 178 S HA 0.020 4.495 4.470 0.007 0.000 0.269 178 S C 1.601 176.124 174.600 -0.127 0.000 1.334 178 S CA -0.223 57.984 58.200 0.011 0.000 1.015 178 S CB 1.024 64.248 63.200 0.040 0.000 0.912 178 S HN 0.610 nan 8.310 nan 0.000 0.541 179 V N -0.245 119.536 119.914 -0.221 0.000 2.407 179 V HA -0.062 4.062 4.120 0.007 0.000 0.248 179 V C 2.616 178.244 176.094 -0.777 0.000 1.055 179 V CA 1.814 63.738 62.300 -0.626 0.000 1.049 179 V CB -2.075 29.297 31.823 -0.753 0.000 0.662 179 V HN 1.034 nan 8.190 nan 0.000 0.455 180 A N 0.743 123.334 122.820 -0.381 0.000 1.883 180 A HA -0.201 4.123 4.320 0.007 0.000 0.217 180 A C 2.381 179.874 177.584 -0.150 0.000 1.186 180 A CA 2.859 54.823 52.037 -0.122 0.000 0.624 180 A CB -1.451 17.676 19.000 0.212 0.000 0.822 180 A HN 0.570 nan 8.150 nan 0.000 0.444 181 T N -0.133 114.342 114.554 -0.133 0.000 2.746 181 T HA -0.113 4.241 4.350 0.007 0.000 0.267 181 T C 1.853 176.440 174.700 -0.189 0.000 1.039 181 T CA 1.513 63.534 62.100 -0.132 0.000 1.142 181 T CB -0.226 68.572 68.868 -0.117 0.000 0.866 181 T HN 0.492 nan 8.240 nan 0.000 0.444 182 E N 0.467 120.521 120.200 -0.243 0.000 2.072 182 E HA -0.079 4.275 4.350 0.007 0.000 0.191 182 E C 2.098 178.533 176.600 -0.274 0.000 0.985 182 E CA 1.089 57.348 56.400 -0.236 0.000 0.801 182 E CB -0.435 29.107 29.700 -0.263 0.000 0.750 182 E HN 0.566 nan 8.360 nan 0.000 0.452 183 Y N 1.340 121.389 120.300 -0.418 0.000 2.128 183 Y HA -0.209 4.344 4.550 0.006 0.000 0.284 183 Y C 2.676 177.987 175.900 -0.982 0.000 1.154 183 Y CA 1.324 58.972 58.100 -0.754 0.000 1.149 183 Y CB -0.980 36.835 38.460 -1.074 0.000 0.976 183 Y HN 0.100 nan 8.280 nan 0.000 0.505 184 Q N 0.597 120.055 119.800 -0.571 0.000 2.050 184 Q HA -0.163 4.181 4.340 0.007 0.000 0.202 184 Q C 1.609 177.521 176.000 -0.147 0.000 0.980 184 Q CA 2.232 57.844 55.803 -0.318 0.000 0.840 184 Q CB -0.463 28.230 28.738 -0.073 0.000 0.898 184 Q HN 0.605 nan 8.270 nan 0.000 0.424 185 N N -1.184 117.436 118.700 -0.132 0.000 2.300 185 N HA -0.014 4.731 4.740 0.007 0.000 0.179 185 N C 1.518 176.998 175.510 -0.049 0.000 1.016 185 N CA 0.639 53.645 53.050 -0.073 0.000 0.876 185 N CB 0.084 38.522 38.487 -0.081 0.000 0.979 185 N HN 0.123 nan 8.380 nan 0.000 0.432 186 R N -0.254 120.209 120.500 -0.063 0.000 2.223 186 R HA 0.252 4.596 4.340 0.007 0.000 0.198 186 R C 1.175 177.489 176.300 0.024 0.000 0.984 186 R CA 0.584 56.673 56.100 -0.018 0.000 1.018 186 R CB 0.469 30.761 30.300 -0.014 0.000 0.945 186 R HN 0.250 nan 8.270 nan 0.000 0.479 187 I N -2.146 118.437 120.570 0.022 0.000 3.685 187 I HA 0.038 4.212 4.170 0.007 0.000 0.258 187 I C 0.958 177.232 176.117 0.262 0.000 1.135 187 I CA -0.007 61.386 61.300 0.157 0.000 1.436 187 I CB -0.079 38.063 38.000 0.237 0.000 1.670 187 I HN -0.137 nan 8.210 nan 0.000 0.424 188 F N 1.888 121.875 119.950 0.062 0.000 2.113 188 F HA -0.114 4.416 4.527 0.005 0.000 0.297 188 F C 2.725 178.515 175.800 -0.017 0.000 1.103 188 F CA 1.453 59.449 58.000 -0.007 0.000 1.248 188 F CB -1.791 37.163 39.000 -0.077 0.000 0.999 188 F HN 0.008 nan 8.300 nan 0.000 0.475 189 T N 1.203 115.861 114.554 0.174 0.000 2.701 189 T HA -0.066 4.288 4.350 0.007 0.000 0.263 189 T C -0.351 174.391 174.700 0.070 0.000 1.040 189 T CA 1.472 63.626 62.100 0.089 0.000 1.147 189 T CB -1.253 67.646 68.868 0.051 0.000 0.865 189 T HN 0.078 nan 8.240 nan 0.000 0.426 190 P HA 0.033 nan 4.420 nan 0.000 0.216 190 P C 1.172 178.506 177.300 0.057 0.000 1.150 190 P CA 0.963 64.093 63.100 0.050 0.000 0.837 190 P CB -0.169 31.557 31.700 0.043 0.000 0.786 191 L N -1.890 119.385 121.223 0.087 0.000 2.592 191 L HA 0.153 4.497 4.340 0.007 0.000 0.227 191 L C 0.640 177.548 176.870 0.063 0.000 1.127 191 L CA 0.100 54.989 54.840 0.082 0.000 0.884 191 L CB -0.882 41.252 42.059 0.125 0.000 1.065 191 L HN 0.122 nan 8.230 nan 0.000 0.457 192 N N 1.435 120.168 118.700 0.055 0.000 2.738 192 N HA -0.189 4.555 4.740 0.007 0.000 0.249 192 N C -0.244 175.265 175.510 -0.001 0.000 1.047 192 N CA -0.150 52.916 53.050 0.026 0.000 0.707 192 N CB -0.652 37.848 38.487 0.022 0.000 0.937 192 N HN 0.319 nan 8.380 nan 0.000 0.545 193 L N 2.195 123.408 121.223 -0.017 0.000 2.384 193 L HA 0.097 4.441 4.340 0.007 0.000 0.258 193 L C 2.041 178.764 176.870 -0.245 0.000 1.266 193 L CA 0.067 54.838 54.840 -0.114 0.000 1.162 193 L CB 0.012 41.987 42.059 -0.141 0.000 1.375 193 L HN 0.302 nan 8.230 nan 0.000 0.420 194 T N -4.003 110.453 114.554 -0.163 0.000 3.072 194 T HA -0.092 4.262 4.350 0.007 0.000 0.266 194 T C 0.917 175.477 174.700 -0.234 0.000 1.127 194 T CA 0.641 62.638 62.100 -0.172 0.000 1.107 194 T CB -0.021 68.815 68.868 -0.052 0.000 0.910 194 T HN 0.362 nan 8.240 nan 0.000 0.513 195 D N 1.102 121.354 120.400 -0.247 0.000 2.363 195 D HA 0.159 4.803 4.640 0.007 0.000 0.214 195 D C -0.141 175.923 176.300 -0.394 0.000 1.093 195 D CA 0.179 54.089 54.000 -0.150 0.000 0.837 195 D CB 0.622 41.386 40.800 -0.060 0.000 0.948 195 D HN 0.375 nan 8.370 nan 0.000 0.507 196 T N 0.634 114.646 114.554 -0.903 0.000 2.797 196 T HA 0.539 4.894 4.350 0.007 0.000 0.279 196 T C -0.419 173.349 174.700 -1.554 0.000 0.991 196 T CA -0.363 61.084 62.100 -1.088 0.000 0.979 196 T CB 1.013 69.196 68.868 -1.140 0.000 0.943 196 T HN -0.201 nan 8.240 nan 0.000 0.444 197 F N 1.264 120.821 119.950 -0.654 0.000 2.626 197 F HA 0.539 5.068 4.527 0.004 0.000 0.311 197 F C -0.941 174.830 175.800 -0.048 0.000 1.088 197 F CA -1.308 56.533 58.000 -0.266 0.000 0.949 197 F CB 1.762 40.661 39.000 -0.169 0.000 1.322 197 F HN 0.508 nan 8.300 nan 0.000 0.461 198 Y N 1.837 122.310 120.300 0.288 0.000 2.373 198 Y HA 0.496 5.049 4.550 0.006 0.000 0.327 198 Y C -0.206 175.815 175.900 0.202 0.000 1.036 198 Y CA -0.878 57.360 58.100 0.230 0.000 1.265 198 Y CB 1.487 40.161 38.460 0.358 0.000 1.108 198 Y HN 0.429 nan 8.280 nan 0.000 0.471 199 V N 1.979 121.853 119.914 -0.067 0.000 3.477 199 V HA 0.209 4.334 4.120 0.007 0.000 0.297 199 V C 0.744 176.768 176.094 -0.117 0.000 1.433 199 V CA -0.014 62.266 62.300 -0.034 0.000 1.052 199 V CB -0.661 31.118 31.823 -0.074 0.000 0.895 199 V HN 0.838 nan 8.190 nan 0.000 0.438 200 H N 4.402 123.246 119.070 -0.376 0.000 3.140 200 H HA 0.079 4.639 4.556 0.007 0.000 0.316 200 H C -1.714 173.553 175.328 -0.102 0.000 0.986 200 H CA 0.272 56.152 56.048 -0.281 0.000 1.397 200 H CB 1.711 31.219 29.762 -0.424 0.000 1.377 200 H HN 0.345 nan 8.280 nan 0.000 0.585 201 P HA 0.078 nan 4.420 nan 0.000 0.259 201 P C -0.191 176.928 177.300 -0.302 0.000 1.530 201 P CA -0.325 62.332 63.100 -0.739 0.000 1.022 201 P CB 0.206 31.470 31.700 -0.726 0.000 1.514 202 D N 1.335 121.607 120.400 -0.214 0.000 2.443 202 D HA -0.008 4.636 4.640 0.007 0.000 0.239 202 D C 1.290 177.515 176.300 -0.126 0.000 1.136 202 D CA 0.665 54.578 54.000 -0.145 0.000 0.879 202 D CB 1.125 41.851 40.800 -0.124 0.000 1.195 202 D HN 0.044 nan 8.370 nan 0.000 0.443 203 T N -0.427 114.069 114.554 -0.097 0.000 3.060 203 T HA 0.144 4.499 4.350 0.007 0.000 0.249 203 T C 0.889 175.535 174.700 -0.090 0.000 1.079 203 T CA -0.365 61.693 62.100 -0.069 0.000 1.013 203 T CB 0.028 68.874 68.868 -0.037 0.000 0.975 203 T HN 0.096 nan 8.240 nan 0.000 0.518 204 V N 2.485 122.329 119.914 -0.117 0.000 2.583 204 V HA 0.359 4.484 4.120 0.007 0.000 0.287 204 V C 0.281 176.229 176.094 -0.243 0.000 1.051 204 V CA -0.860 61.350 62.300 -0.150 0.000 1.010 204 V CB 1.070 32.821 31.823 -0.120 0.000 0.988 204 V HN 0.449 nan 8.190 nan 0.000 0.478 205 I N 7.159 127.507 120.570 -0.371 0.000 2.304 205 I HA 0.299 4.474 4.170 0.007 0.000 0.291 205 I C -2.171 173.709 176.117 -0.396 0.000 1.018 205 I CA -1.822 59.187 61.300 -0.486 0.000 1.260 205 I CB 1.441 38.983 38.000 -0.765 0.000 1.390 205 I HN 0.442 nan 8.210 nan 0.000 0.475 206 P HA 0.222 nan 4.420 nan 0.000 0.271 206 P C 0.394 177.568 177.300 -0.209 0.000 1.216 206 P CA 0.486 63.349 63.100 -0.396 0.000 0.771 206 P CB 0.765 31.963 31.700 -0.837 0.000 0.864 207 G N 2.411 111.177 108.800 -0.057 0.000 2.750 207 G HA2 -0.173 3.791 3.960 0.007 0.000 0.228 207 G HA3 -0.173 3.791 3.960 0.007 0.000 0.228 207 G C -0.563 174.426 174.900 0.148 0.000 1.367 207 G CA -0.627 44.495 45.100 0.037 0.000 0.871 207 G HN 0.588 nan 8.290 nan 0.000 0.560 208 T N 2.536 117.145 114.554 0.091 0.000 2.870 208 T HA 0.534 4.888 4.350 0.007 0.000 0.300 208 T C 0.382 175.154 174.700 0.121 0.000 0.989 208 T CA 0.995 63.121 62.100 0.043 0.000 1.139 208 T CB 0.189 69.072 68.868 0.025 0.000 0.920 208 T HN 0.971 nan 8.240 nan 0.000 0.537 209 H N -0.247 118.860 119.070 0.062 0.000 2.980 209 H HA 0.704 5.264 4.556 0.006 0.000 0.367 209 H C -0.865 174.546 175.328 0.138 0.000 1.206 209 H CA -1.348 54.760 56.048 0.100 0.000 1.126 209 H CB 1.181 30.984 29.762 0.069 0.000 1.838 209 H HN 0.629 nan 8.280 nan 0.000 0.552 210 A N 2.192 125.213 122.820 0.336 0.000 2.401 210 A HA 0.192 4.516 4.320 0.007 0.000 0.259 210 A C -0.015 177.800 177.584 0.384 0.000 1.103 210 A CA -0.554 51.660 52.037 0.295 0.000 0.789 210 A CB -0.293 18.903 19.000 0.327 0.000 1.035 210 A HN 0.681 nan 8.150 nan 0.000 0.491 211 N N 0.537 119.345 118.700 0.181 0.000 2.503 211 N HA 0.467 5.212 4.740 0.007 0.000 0.267 211 N C 0.313 175.578 175.510 -0.407 0.000 1.214 211 N CA 0.709 53.745 53.050 -0.022 0.000 0.959 211 N CB 1.040 39.428 38.487 -0.166 0.000 1.142 211 N HN 0.794 nan 8.380 nan 0.000 0.455 212 G N 0.243 108.590 108.800 -0.754 0.000 2.371 212 G HA2 0.518 4.482 3.960 0.007 0.000 0.326 212 G HA3 0.518 4.482 3.960 0.007 0.000 0.326 212 G C -1.452 172.791 174.900 -1.095 0.000 1.127 212 G CA -0.234 44.145 45.100 -1.202 0.000 0.885 212 G HN 0.409 nan 8.290 nan 0.000 0.477 213 Y N 1.135 121.182 120.300 -0.421 0.000 2.332 213 Y HA 0.343 4.897 4.550 0.007 0.000 0.326 213 Y C -0.119 175.594 175.900 -0.311 0.000 0.978 213 Y CA -0.914 57.016 58.100 -0.284 0.000 1.205 213 Y CB 2.127 40.469 38.460 -0.196 0.000 1.131 213 Y HN 0.459 nan 8.280 nan 0.000 0.462 214 L N 3.831 124.923 121.223 -0.219 0.000 2.319 214 L HA 0.441 4.785 4.340 0.007 0.000 0.280 214 L C 0.151 176.943 176.870 -0.131 0.000 1.099 214 L CA 0.260 54.946 54.840 -0.256 0.000 0.828 214 L CB 0.678 42.502 42.059 -0.393 0.000 1.150 214 L HN 0.584 nan 8.230 nan 0.000 0.442 215 T N 7.931 122.411 114.554 -0.125 0.000 2.814 215 T HA 0.306 4.660 4.350 0.007 0.000 0.297 215 T C -2.359 172.309 174.700 -0.053 0.000 0.956 215 T CA -0.725 61.334 62.100 -0.069 0.000 1.123 215 T CB 0.558 69.392 68.868 -0.056 0.000 0.902 215 T HN 0.521 nan 8.240 nan 0.000 0.528 216 P HA 0.216 nan 4.420 nan 0.000 0.274 216 P C 0.254 177.552 177.300 -0.004 0.000 1.246 216 P CA -0.409 62.685 63.100 -0.010 0.000 0.795 216 P CB 0.927 32.628 31.700 0.003 0.000 1.006 217 D N -0.257 120.147 120.400 0.007 0.000 2.219 217 D HA -0.086 4.558 4.640 0.007 0.000 0.205 217 D C 0.061 176.367 176.300 0.010 0.000 0.970 217 D CA 1.417 55.424 54.000 0.011 0.000 0.851 217 D CB -0.058 40.754 40.800 0.020 0.000 0.943 217 D HN 0.469 nan 8.370 nan 0.000 0.488 218 E N 0.509 120.715 120.200 0.010 0.000 2.290 218 E HA 0.393 4.747 4.350 0.007 0.000 0.277 218 E C -0.204 176.398 176.600 0.003 0.000 1.035 218 E CA -0.237 56.167 56.400 0.008 0.000 0.873 218 E CB 0.954 30.659 29.700 0.009 0.000 1.029 218 E HN 0.061 nan 8.360 nan 0.000 0.419 219 A N 2.926 125.748 122.820 0.003 0.000 2.565 219 A HA 0.387 4.711 4.320 0.007 0.000 0.237 219 A C 1.505 179.087 177.584 -0.004 0.000 1.053 219 A CA 0.621 52.657 52.037 -0.001 0.000 0.755 219 A CB -0.501 18.499 19.000 -0.001 0.000 0.980 219 A HN 0.960 nan 8.150 nan 0.000 0.506 220 G N 1.593 110.389 108.800 -0.008 0.000 2.184 220 G HA2 -0.031 3.933 3.960 0.007 0.000 0.264 220 G HA3 -0.031 3.933 3.960 0.007 0.000 0.264 220 G C 0.967 175.860 174.900 -0.011 0.000 0.975 220 G CA 0.695 45.788 45.100 -0.011 0.000 0.642 220 G HN 2.026 nan 8.290 nan 0.000 0.536 221 G N 0.159 108.954 108.800 -0.008 0.000 2.594 221 G HA2 0.645 4.609 3.960 0.007 0.000 0.243 221 G HA3 0.645 4.609 3.960 0.007 0.000 0.243 221 G C 0.654 175.548 174.900 -0.010 0.000 1.229 221 G CA 0.612 45.709 45.100 -0.005 0.000 0.843 221 G HN 1.578 nan 8.290 nan 0.000 0.578 222 A N 0.776 123.592 122.820 -0.006 0.000 2.445 222 A HA 0.461 4.785 4.320 0.007 0.000 0.242 222 A C 0.668 178.250 177.584 -0.004 0.000 1.075 222 A CA -0.293 51.739 52.037 -0.009 0.000 0.777 222 A CB 0.118 19.117 19.000 -0.001 0.000 1.013 222 A HN 0.651 nan 8.150 nan 0.000 0.493 223 L N 1.871 123.087 121.223 -0.012 0.000 2.439 223 L HA 0.303 4.647 4.340 0.007 0.000 0.269 223 L C -0.261 176.647 176.870 0.064 0.000 1.179 223 L CA -0.462 54.386 54.840 0.013 0.000 0.828 223 L CB 0.783 42.835 42.059 -0.012 0.000 1.106 223 L HN 0.402 nan 8.230 nan 0.000 0.467 224 V N 1.324 121.277 119.914 0.065 0.000 2.417 224 V HA 0.137 4.261 4.120 0.007 0.000 0.291 224 V C -0.034 176.088 176.094 0.048 0.000 1.024 224 V CA -0.695 61.645 62.300 0.066 0.000 0.861 224 V CB 1.681 33.527 31.823 0.038 0.000 0.985 224 V HN 0.649 nan 8.190 nan 0.000 0.436 225 D N 3.459 123.902 120.400 0.073 0.000 2.358 225 D HA 0.059 4.704 4.640 0.007 0.000 0.258 225 D C 0.865 177.102 176.300 -0.105 0.000 1.223 225 D CA 0.261 54.200 54.000 -0.101 0.000 0.886 225 D CB 1.391 42.189 40.800 -0.004 0.000 1.120 225 D HN 0.674 nan 8.370 nan 0.000 0.482 226 S N 1.255 116.770 115.700 -0.307 0.000 2.663 226 S HA 0.040 4.514 4.470 0.007 0.000 0.243 226 S C 1.433 175.997 174.600 -0.059 0.000 1.009 226 S CA -0.446 57.566 58.200 -0.314 0.000 0.988 226 S CB 0.399 63.013 63.200 -0.977 0.000 0.896 226 S HN 0.362 nan 8.310 nan 0.000 0.502 227 T N 2.740 117.256 114.554 -0.064 0.000 2.635 227 T HA -0.094 4.260 4.350 0.007 0.000 0.267 227 T C 0.464 175.246 174.700 0.136 0.000 1.040 227 T CA 1.396 63.541 62.100 0.075 0.000 1.156 227 T CB -0.281 68.617 68.868 0.050 0.000 0.863 227 T HN 0.583 nan 8.240 nan 0.000 0.430 228 E N 2.203 122.481 120.200 0.130 0.000 2.081 228 E HA 0.383 4.737 4.350 0.007 0.000 0.276 228 E C -0.238 176.450 176.600 0.147 0.000 0.950 228 E CA -0.424 56.031 56.400 0.092 0.000 0.776 228 E CB 0.799 30.530 29.700 0.052 0.000 1.094 228 E HN 0.558 nan 8.360 nan 0.000 0.402 229 Q N 0.052 119.935 119.800 0.138 0.000 2.534 229 Q HA 0.306 4.650 4.340 0.007 0.000 0.290 229 Q C 0.361 176.420 176.000 0.097 0.000 0.991 229 Q CA -0.817 55.082 55.803 0.159 0.000 0.783 229 Q CB 0.861 29.813 28.738 0.358 0.000 1.470 229 Q HN 0.309 nan 8.270 nan 0.000 0.406 230 T N -2.708 111.905 114.554 0.099 0.000 2.985 230 T HA -0.004 4.350 4.350 0.007 0.000 0.266 230 T C 1.127 175.893 174.700 0.111 0.000 1.076 230 T CA 0.896 63.031 62.100 0.059 0.000 1.135 230 T CB -0.500 68.396 68.868 0.046 0.000 0.890 230 T HN 1.040 nan 8.240 nan 0.000 0.480 231 V N 0.938 120.940 119.914 0.145 0.000 4.112 231 V HA -0.270 3.854 4.120 0.007 0.000 0.233 231 V C 1.812 177.838 176.094 -0.114 0.000 0.458 231 V CA 0.823 63.076 62.300 -0.079 0.000 0.909 231 V CB -3.347 28.373 31.823 -0.172 0.000 0.963 231 V HN 0.642 nan 8.190 nan 0.000 1.260 232 S N 0.601 116.440 115.700 0.230 0.000 2.453 232 S HA -0.104 4.371 4.470 0.007 0.000 0.231 232 S C 1.544 176.349 174.600 0.342 0.000 1.005 232 S CA 1.280 59.695 58.200 0.359 0.000 0.949 232 S CB -0.186 63.352 63.200 0.562 0.000 0.774 232 S HN 1.004 nan 8.310 nan 0.000 0.510 233 W N 0.846 122.392 121.300 0.410 0.000 2.525 233 W HA 0.159 4.824 4.660 0.008 0.000 0.259 233 W C 1.426 178.099 176.519 0.257 0.000 1.253 233 W CA 0.831 58.303 57.345 0.212 0.000 1.262 233 W CB -0.821 28.856 29.460 0.361 0.000 1.122 233 W HN 0.393 nan 8.180 nan 0.000 0.607 234 A N 0.085 122.613 122.820 -0.486 0.000 1.993 234 A HA 0.086 4.410 4.320 0.007 0.000 0.202 234 A C 1.454 178.961 177.584 -0.128 0.000 1.461 234 A CA 1.036 52.818 52.037 -0.425 0.000 0.824 234 A CB -0.260 18.098 19.000 -1.071 0.000 1.024 234 A HN 0.227 nan 8.150 nan 0.000 0.507 235 Q N -0.897 118.784 119.800 -0.199 0.000 2.015 235 Q HA -0.314 4.030 4.340 0.007 0.000 0.393 235 Q C 1.441 177.598 176.000 0.261 0.000 0.701 235 Q CA 1.994 57.777 55.803 -0.034 0.000 0.921 235 Q CB -1.524 27.113 28.738 -0.169 0.000 2.909 235 Q HN 0.873 nan 8.270 nan 0.000 0.814 236 S N 0.056 115.963 115.700 0.345 0.000 2.595 236 S HA 0.195 4.669 4.470 0.007 0.000 0.235 236 S C 1.391 176.185 174.600 0.325 0.000 0.974 236 S CA 0.832 59.246 58.200 0.356 0.000 0.942 236 S CB 0.179 63.550 63.200 0.286 0.000 0.766 236 S HN 0.625 nan 8.310 nan 0.000 0.536 237 A N 0.656 123.629 122.820 0.256 0.000 2.195 237 A HA 0.655 4.979 4.320 0.007 0.000 0.210 237 A C 1.609 179.237 177.584 0.073 0.000 1.165 237 A CA 0.409 52.575 52.037 0.215 0.000 0.806 237 A CB -0.124 19.043 19.000 0.279 0.000 0.847 237 A HN 0.813 nan 8.150 nan 0.000 0.482 238 G N -2.499 106.304 108.800 0.005 0.000 4.260 238 G HA2 0.351 4.316 3.960 0.007 0.000 0.204 238 G HA3 0.351 4.316 3.960 0.007 0.000 0.204 238 G C 0.586 175.407 174.900 -0.131 0.000 0.952 238 G CA 0.672 45.721 45.100 -0.085 0.000 0.815 238 G HN 0.745 nan 8.290 nan 0.000 0.465 239 A N 0.315 123.093 122.820 -0.070 0.000 2.387 239 A HA 0.661 4.985 4.320 0.007 0.000 0.234 239 A C 0.804 178.281 177.584 -0.177 0.000 1.253 239 A CA 0.012 51.942 52.037 -0.177 0.000 0.894 239 A CB 0.269 19.078 19.000 -0.319 0.000 0.963 239 A HN 0.331 nan 8.150 nan 0.000 0.508 240 V N 1.134 120.974 119.914 -0.123 0.000 2.740 240 V HA 0.127 4.251 4.120 0.007 0.000 0.303 240 V C 0.165 176.070 176.094 -0.316 0.000 1.054 240 V CA 0.461 62.614 62.300 -0.245 0.000 1.106 240 V CB 0.999 32.471 31.823 -0.586 0.000 0.957 240 V HN 0.405 nan 8.190 nan 0.000 0.486 241 I N 3.763 124.146 120.570 -0.311 0.000 2.412 241 I HA 0.567 4.741 4.170 0.007 0.000 0.296 241 I C 0.314 176.175 176.117 -0.427 0.000 0.987 241 I CA 0.520 61.620 61.300 -0.334 0.000 1.180 241 I CB 1.799 39.690 38.000 -0.182 0.000 1.340 241 I HN 0.734 nan 8.210 nan 0.000 0.455 242 S N 2.818 118.175 115.700 -0.572 0.000 2.873 242 S HA 0.726 5.200 4.470 0.007 0.000 0.303 242 S C -1.207 173.014 174.600 -0.632 0.000 1.222 242 S CA -0.339 57.533 58.200 -0.547 0.000 0.923 242 S CB 1.515 64.415 63.200 -0.500 0.000 1.286 242 S HN 0.737 nan 8.310 nan 0.000 0.571 243 S N -0.364 115.113 115.700 -0.373 0.000 2.661 243 S HA 0.482 4.956 4.470 0.007 0.000 0.285 243 S C 1.010 175.693 174.600 0.138 0.000 1.138 243 S CA 0.269 58.414 58.200 -0.091 0.000 0.855 243 S CB 0.649 63.866 63.200 0.028 0.000 1.136 243 S HN 1.082 nan 8.310 nan 0.000 0.484 244 T N -1.429 113.346 114.554 0.369 0.000 2.746 244 T HA -0.222 4.132 4.350 0.007 0.000 0.267 244 T C 1.672 176.503 174.700 0.219 0.000 1.039 244 T CA 1.687 63.986 62.100 0.332 0.000 1.142 244 T CB -0.779 68.260 68.868 0.285 0.000 0.866 244 T HN 0.707 nan 8.240 nan 0.000 0.444 245 Q N 0.827 120.722 119.800 0.158 0.000 2.084 245 Q HA -0.179 4.166 4.340 0.007 0.000 0.202 245 Q C 1.762 177.830 176.000 0.114 0.000 0.978 245 Q CA 1.948 57.824 55.803 0.122 0.000 0.844 245 Q CB -0.214 28.578 28.738 0.090 0.000 0.898 245 Q HN 0.498 nan 8.270 nan 0.000 0.426 246 D N 0.266 120.713 120.400 0.079 0.000 2.183 246 D HA -0.093 4.551 4.640 0.007 0.000 0.203 246 D C 1.909 178.291 176.300 0.138 0.000 0.969 246 D CA 0.755 54.789 54.000 0.057 0.000 0.842 246 D CB -0.048 40.718 40.800 -0.056 0.000 0.957 246 D HN 0.299 nan 8.370 nan 0.000 0.484 247 L N 0.624 121.959 121.223 0.187 0.000 2.093 247 L HA -0.139 4.205 4.340 0.007 0.000 0.208 247 L C 1.840 178.948 176.870 0.397 0.000 1.085 247 L CA 0.908 55.944 54.840 0.326 0.000 0.755 247 L CB -0.268 42.037 42.059 0.409 0.000 0.904 247 L HN -0.077 nan 8.230 nan 0.000 0.435 248 D N -0.302 120.280 120.400 0.304 0.000 2.104 248 D HA -0.159 4.485 4.640 0.007 0.000 0.194 248 D C 2.166 178.593 176.300 0.212 0.000 0.994 248 D CA 1.659 55.820 54.000 0.269 0.000 0.830 248 D CB -0.246 40.674 40.800 0.199 0.000 0.959 248 D HN 0.194 nan 8.370 nan 0.000 0.452 249 T N 0.489 115.143 114.554 0.166 0.000 2.720 249 T HA -0.165 4.189 4.350 0.007 0.000 0.268 249 T C 1.695 176.455 174.700 0.100 0.000 1.037 249 T CA 0.827 62.999 62.100 0.119 0.000 1.144 249 T CB -0.461 68.468 68.868 0.101 0.000 0.864 249 T HN 0.128 nan 8.240 nan 0.000 0.444 250 F N 1.247 121.160 119.950 -0.063 0.000 2.075 250 F HA -0.040 4.491 4.527 0.007 0.000 0.297 250 F C 1.707 177.321 175.800 -0.310 0.000 1.113 250 F CA 1.131 58.973 58.000 -0.263 0.000 1.218 250 F CB -0.583 38.136 39.000 -0.470 0.000 0.984 250 F HN 0.095 nan 8.300 nan 0.000 0.472 251 F N 0.236 120.112 119.950 -0.123 0.000 2.234 251 F HA -0.105 4.427 4.527 0.008 0.000 0.299 251 F C 2.683 178.392 175.800 -0.153 0.000 1.087 251 F CA 1.373 59.233 58.000 -0.234 0.000 1.340 251 F CB -1.193 37.797 39.000 -0.017 0.000 1.031 251 F HN -0.091 nan 8.300 nan 0.000 0.500 252 S N -0.012 115.745 115.700 0.095 0.000 2.368 252 S HA -0.190 4.285 4.470 0.007 0.000 0.225 252 S C 2.403 176.985 174.600 -0.030 0.000 1.030 252 S CA 1.103 59.339 58.200 0.059 0.000 0.999 252 S CB -0.667 62.582 63.200 0.080 0.000 0.844 252 S HN 0.368 nan 8.310 nan 0.000 0.459 253 A N 1.249 124.010 122.820 -0.099 0.000 1.902 253 A HA -0.044 4.281 4.320 0.007 0.000 0.217 253 A C 2.108 179.574 177.584 -0.196 0.000 1.181 253 A CA 1.342 53.301 52.037 -0.129 0.000 0.623 253 A CB -0.701 18.223 19.000 -0.128 0.000 0.818 253 A HN 0.417 nan 8.150 nan 0.000 0.443 254 L N -0.856 120.157 121.223 -0.350 0.000 1.976 254 L HA -0.154 4.191 4.340 0.007 0.000 0.209 254 L C 2.298 179.068 176.870 -0.167 0.000 1.071 254 L CA 2.222 56.856 54.840 -0.343 0.000 0.746 254 L CB -0.489 41.248 42.059 -0.536 0.000 0.890 254 L HN 0.300 nan 8.230 nan 0.000 0.432 255 M N -0.634 118.908 119.600 -0.097 0.000 2.319 255 M HA -0.020 4.464 4.480 0.007 0.000 0.265 255 M C 2.270 178.534 176.300 -0.061 0.000 1.068 255 M CA 1.447 56.709 55.300 -0.064 0.000 1.118 255 M CB -1.649 30.947 32.600 -0.006 0.000 1.395 255 M HN 0.616 nan 8.290 nan 0.000 0.435 256 S N -0.692 114.979 115.700 -0.048 0.000 2.603 256 S HA 0.290 4.764 4.470 0.007 0.000 0.220 256 S C 1.431 176.002 174.600 -0.047 0.000 0.967 256 S CA 0.547 58.725 58.200 -0.035 0.000 0.920 256 S CB -0.470 62.720 63.200 -0.016 0.000 0.773 256 S HN 0.662 nan 8.310 nan 0.000 0.529 257 G N 0.806 109.566 108.800 -0.067 0.000 2.144 257 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 257 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 257 G C 0.480 175.344 174.900 -0.060 0.000 0.988 257 G CA 0.246 45.308 45.100 -0.063 0.000 0.659 257 G HN 0.557 nan 8.290 nan 0.000 0.522 258 Q N -0.843 118.916 119.800 -0.070 0.000 2.392 258 Q HA 0.423 4.767 4.340 0.007 0.000 0.203 258 Q C 2.152 178.116 176.000 -0.059 0.000 0.917 258 Q CA 0.319 56.089 55.803 -0.055 0.000 0.939 258 Q CB 0.310 29.019 28.738 -0.049 0.000 1.063 258 Q HN 0.614 nan 8.270 nan 0.000 0.516 259 L N 0.148 121.321 121.223 -0.082 0.000 2.766 259 L HA 0.351 4.696 4.340 0.007 0.000 0.242 259 L C 0.315 177.153 176.870 -0.054 0.000 1.136 259 L CA -0.021 54.776 54.840 -0.072 0.000 0.933 259 L CB 0.438 42.421 42.059 -0.126 0.000 1.241 259 L HN 0.222 nan 8.230 nan 0.000 0.522 260 M N -3.193 116.375 119.600 -0.054 0.000 3.069 260 M HA 0.352 4.836 4.480 0.007 0.000 0.274 260 M C -0.612 175.662 176.300 -0.044 0.000 1.146 260 M CA -0.776 54.497 55.300 -0.044 0.000 0.807 260 M CB 1.458 34.030 32.600 -0.047 0.000 1.621 260 M HN -0.123 nan 8.290 nan 0.000 0.521 261 S N 0.847 116.524 115.700 -0.039 0.000 2.589 261 S HA 0.542 5.016 4.470 0.007 0.000 0.265 261 S C 1.097 175.670 174.600 -0.045 0.000 1.342 261 S CA 0.015 58.193 58.200 -0.038 0.000 1.005 261 S CB 1.124 64.304 63.200 -0.033 0.000 0.909 261 S HN 1.082 nan 8.310 nan 0.000 0.555 262 A N 2.095 124.889 122.820 -0.042 0.000 1.908 262 A HA 0.110 4.434 4.320 0.007 0.000 0.218 262 A C 2.449 180.003 177.584 -0.051 0.000 1.181 262 A CA 1.925 53.933 52.037 -0.047 0.000 0.627 262 A CB -1.746 17.231 19.000 -0.039 0.000 0.818 262 A HN 1.401 nan 8.150 nan 0.000 0.445 263 A N -1.287 121.507 122.820 -0.044 0.000 1.883 263 A HA -0.213 4.111 4.320 0.007 0.000 0.217 263 A C 2.119 179.671 177.584 -0.054 0.000 1.186 263 A CA 2.076 54.086 52.037 -0.045 0.000 0.624 263 A CB -0.491 18.488 19.000 -0.036 0.000 0.822 263 A HN 0.463 nan 8.150 nan 0.000 0.444 264 Q N -1.178 118.591 119.800 -0.052 0.000 2.172 264 Q HA 0.012 4.356 4.340 0.007 0.000 0.200 264 Q C 1.945 177.902 176.000 -0.071 0.000 0.964 264 Q CA 0.993 56.763 55.803 -0.055 0.000 0.855 264 Q CB -0.486 28.225 28.738 -0.045 0.000 0.918 264 Q HN 0.583 nan 8.270 nan 0.000 0.444 265 L N 0.057 121.234 121.223 -0.077 0.000 2.083 265 L HA -0.089 4.255 4.340 0.007 0.000 0.209 265 L C 1.867 178.661 176.870 -0.127 0.000 1.083 265 L CA 1.938 56.719 54.840 -0.097 0.000 0.752 265 L CB -0.782 41.222 42.059 -0.093 0.000 0.899 265 L HN 0.170 nan 8.230 nan 0.000 0.433 266 A N -1.244 121.508 122.820 -0.113 0.000 1.902 266 A HA -0.209 4.115 4.320 0.007 0.000 0.217 266 A C 2.128 179.615 177.584 -0.163 0.000 1.181 266 A CA 1.520 53.478 52.037 -0.132 0.000 0.623 266 A CB -0.490 18.454 19.000 -0.092 0.000 0.818 266 A HN 0.563 nan 8.150 nan 0.000 0.443 267 Q N -0.911 118.813 119.800 -0.126 0.000 2.124 267 Q HA -0.151 4.193 4.340 0.007 0.000 0.202 267 Q C 2.060 177.961 176.000 -0.165 0.000 0.977 267 Q CA 1.569 57.298 55.803 -0.123 0.000 0.850 267 Q CB -0.565 28.128 28.738 -0.074 0.000 0.901 267 Q HN 0.800 nan 8.270 nan 0.000 0.429 268 M N 0.227 119.730 119.600 -0.161 0.000 2.279 268 M HA -0.169 4.316 4.480 0.007 0.000 0.264 268 M C 0.875 176.939 176.300 -0.393 0.000 1.062 268 M CA 1.406 56.602 55.300 -0.173 0.000 1.099 268 M CB 0.209 32.747 32.600 -0.103 0.000 1.394 268 M HN 0.134 nan 8.290 nan 0.000 0.426 269 Q N -0.074 119.401 119.800 -0.542 0.000 2.204 269 Q HA 0.127 4.471 4.340 0.007 0.000 0.209 269 Q C -0.549 174.678 176.000 -1.288 0.000 0.861 269 Q CA -0.152 54.992 55.803 -1.098 0.000 0.971 269 Q CB 0.477 28.878 28.738 -0.562 0.000 1.095 269 Q HN 0.539 nan 8.270 nan 0.000 0.486 270 Q N 0.577 119.929 119.800 -0.747 0.000 2.344 270 Q HA 0.066 4.410 4.340 0.007 0.000 0.253 270 Q C -1.142 174.605 176.000 -0.421 0.000 1.050 270 Q CA -0.051 55.463 55.803 -0.482 0.000 0.912 270 Q CB 0.368 28.979 28.738 -0.212 0.000 1.258 270 Q HN 0.219 nan 8.270 nan 0.000 0.443 271 W N 2.149 123.491 121.300 0.069 0.000 2.311 271 W HA 0.185 4.849 4.660 0.006 0.000 0.310 271 W C 0.291 176.855 176.519 0.076 0.000 1.274 271 W CA -0.635 56.755 57.345 0.075 0.000 1.215 271 W CB 0.908 30.401 29.460 0.056 0.000 1.227 271 W HN 0.290 nan 8.180 nan 0.000 0.523 272 T N 2.861 117.620 114.554 0.342 0.000 2.771 272 T HA 0.167 4.522 4.350 0.007 0.000 0.291 272 T C 0.305 175.086 174.700 0.136 0.000 0.954 272 T CA -0.501 61.739 62.100 0.233 0.000 1.045 272 T CB 0.608 69.643 68.868 0.278 0.000 0.917 272 T HN 0.230 nan 8.240 nan 0.000 0.484 273 T N 3.307 117.910 114.554 0.081 0.000 2.902 273 T HA 0.120 4.474 4.350 0.007 0.000 0.301 273 T C 1.391 176.007 174.700 -0.141 0.000 1.012 273 T CA -0.369 61.728 62.100 -0.006 0.000 1.151 273 T CB 0.726 69.610 68.868 0.026 0.000 0.946 273 T HN 0.357 nan 8.240 nan 0.000 0.542 274 V N 3.007 122.786 119.914 -0.225 0.000 2.627 274 V HA 0.163 4.287 4.120 0.007 0.000 0.239 274 V C 0.833 176.870 176.094 -0.095 0.000 1.077 274 V CA 0.802 62.905 62.300 -0.329 0.000 1.103 274 V CB -0.175 31.432 31.823 -0.360 0.000 0.802 274 V HN 1.002 nan 8.190 nan 0.000 0.482 275 N N -1.873 116.776 118.700 -0.085 0.000 3.364 275 N HA 0.060 4.804 4.740 0.007 0.000 0.294 275 N C 0.589 176.061 175.510 -0.062 0.000 1.562 275 N CA 0.180 53.200 53.050 -0.050 0.000 0.862 275 N CB 0.653 39.115 38.487 -0.041 0.000 1.691 275 N HN -0.070 nan 8.380 nan 0.000 0.572 276 S N -2.195 113.472 115.700 -0.055 0.000 2.507 276 S HA -0.055 4.419 4.470 0.007 0.000 0.235 276 S C 0.856 175.403 174.600 -0.089 0.000 0.988 276 S CA 1.338 59.502 58.200 -0.059 0.000 0.944 276 S CB -1.155 62.016 63.200 -0.048 0.000 0.762 276 S HN 0.911 nan 8.310 nan 0.000 0.526 277 T N -2.099 112.388 114.554 -0.111 0.000 3.200 277 T HA 0.430 4.784 4.350 0.007 0.000 0.284 277 T C -0.084 174.496 174.700 -0.200 0.000 1.009 277 T CA -0.604 61.404 62.100 -0.153 0.000 0.907 277 T CB 0.033 68.813 68.868 -0.147 0.000 1.120 277 T HN 0.388 nan 8.240 nan 0.000 0.534 278 Q N -0.302 119.386 119.800 -0.186 0.000 2.377 278 Q HA 0.641 4.986 4.340 0.007 0.000 0.279 278 Q C -1.028 174.851 176.000 -0.202 0.000 1.049 278 Q CA -1.196 54.476 55.803 -0.218 0.000 0.825 278 Q CB 2.505 31.145 28.738 -0.163 0.000 1.401 278 Q HN 0.437 nan 8.270 nan 0.000 0.404 279 G N 0.343 108.997 108.800 -0.243 0.000 2.658 279 G HA2 0.643 4.607 3.960 0.007 0.000 0.292 279 G HA3 0.643 4.607 3.960 0.007 0.000 0.292 279 G C -2.267 172.697 174.900 0.106 0.000 1.320 279 G CA -0.324 44.722 45.100 -0.089 0.000 0.933 279 G HN 0.445 nan 8.290 nan 0.000 0.476 280 Y N -0.109 120.331 120.300 0.233 0.000 2.406 280 Y HA 0.563 5.117 4.550 0.007 0.000 0.340 280 Y C 0.683 176.908 175.900 0.540 0.000 0.975 280 Y CA 0.034 58.369 58.100 0.392 0.000 1.056 280 Y CB 2.122 40.764 38.460 0.304 0.000 1.210 280 Y HN 0.799 nan 8.280 nan 0.000 0.448 281 G N 3.781 112.807 108.800 0.377 0.000 3.387 281 G HA2 0.296 4.261 3.960 0.007 0.000 0.195 281 G HA3 0.296 4.261 3.960 0.007 0.000 0.195 281 G C -0.960 174.059 174.900 0.199 0.000 1.853 281 G CA -0.663 44.465 45.100 0.047 0.000 0.879 281 G HN 0.503 nan 8.290 nan 0.000 0.651 282 L N 1.159 122.439 121.223 0.095 0.000 2.313 282 L HA 0.493 4.837 4.340 0.007 0.000 0.273 282 L C 0.977 178.023 176.870 0.293 0.000 1.028 282 L CA -0.014 54.961 54.840 0.226 0.000 0.871 282 L CB 1.154 43.280 42.059 0.111 0.000 1.242 282 L HN 0.828 nan 8.230 nan 0.000 0.434 283 G N 2.858 111.981 108.800 0.537 0.000 2.305 283 G HA2 -0.270 3.694 3.960 0.007 0.000 0.287 283 G HA3 -0.270 3.694 3.960 0.007 0.000 0.287 283 G C -0.736 174.278 174.900 0.191 0.000 1.036 283 G CA 0.339 45.682 45.100 0.405 0.000 0.887 283 G HN 0.445 nan 8.290 nan 0.000 0.505 284 L N -1.158 119.966 121.223 -0.165 0.000 2.513 284 L HA 0.721 5.065 4.340 0.007 0.000 0.261 284 L C -0.250 176.460 176.870 -0.268 0.000 0.945 284 L CA -1.025 53.808 54.840 -0.011 0.000 0.848 284 L CB 1.553 43.712 42.059 0.167 0.000 1.334 284 L HN 0.233 nan 8.230 nan 0.000 0.407 285 R N 3.143 123.549 120.500 -0.156 0.000 2.604 285 R HA 0.639 4.983 4.340 0.007 0.000 0.287 285 R C -0.808 175.454 176.300 -0.063 0.000 0.970 285 R CA -0.928 55.103 56.100 -0.115 0.000 0.946 285 R CB 2.043 32.293 30.300 -0.084 0.000 1.127 285 R HN 0.524 nan 8.270 nan 0.000 0.473 286 R N 2.236 122.504 120.500 -0.388 0.000 2.387 286 R HA 0.345 4.689 4.340 0.007 0.000 0.314 286 R C -0.807 175.182 176.300 -0.518 0.000 0.958 286 R CA -0.608 55.047 56.100 -0.741 0.000 0.846 286 R CB 1.106 30.497 30.300 -1.514 0.000 1.147 286 R HN 0.561 nan 8.270 nan 0.000 0.447 287 R N 2.632 122.801 120.500 -0.553 0.000 2.494 287 R HA 0.277 4.621 4.340 0.007 0.000 0.305 287 R C -1.245 174.744 176.300 -0.518 0.000 0.959 287 R CA -0.903 54.892 56.100 -0.510 0.000 0.864 287 R CB 1.748 31.673 30.300 -0.626 0.000 1.159 287 R HN 0.519 nan 8.270 nan 0.000 0.446 288 D N 3.890 124.053 120.400 -0.395 0.000 2.274 288 D HA 0.256 4.900 4.640 0.007 0.000 0.239 288 D C 0.156 176.292 176.300 -0.274 0.000 1.104 288 D CA -0.201 53.601 54.000 -0.330 0.000 0.840 288 D CB 1.384 42.031 40.800 -0.256 0.000 1.100 288 D HN 0.196 nan 8.370 nan 0.000 0.477 289 L N 0.809 121.873 121.223 -0.266 0.000 2.431 289 L HA 0.216 4.561 4.340 0.007 0.000 0.260 289 L C 1.948 178.729 176.870 -0.149 0.000 1.098 289 L CA -0.601 54.112 54.840 -0.211 0.000 0.800 289 L CB 1.005 42.938 42.059 -0.209 0.000 1.210 289 L HN 0.366 nan 8.230 nan 0.000 0.465 290 S N -0.876 114.753 115.700 -0.119 0.000 2.423 290 S HA -0.155 4.319 4.470 0.007 0.000 0.231 290 S C 1.558 176.113 174.600 -0.075 0.000 1.014 290 S CA 0.787 58.931 58.200 -0.092 0.000 0.965 290 S CB -0.710 62.443 63.200 -0.079 0.000 0.785 290 S HN 0.853 nan 8.310 nan 0.000 0.495 291 C N 0.570 119.829 119.300 -0.070 0.000 2.613 291 C HA 0.728 5.192 4.460 0.007 0.000 0.273 291 C C 1.903 176.860 174.990 -0.054 0.000 1.304 291 C CA -0.424 58.564 59.018 -0.050 0.000 1.702 291 C CB -1.322 26.398 27.740 -0.034 0.000 1.792 291 C HN 1.011 nan 8.230 nan 0.000 0.588 292 G N 0.961 109.716 108.800 -0.075 0.000 2.157 292 G HA2 -0.194 3.770 3.960 0.007 0.000 0.239 292 G HA3 -0.194 3.770 3.960 0.007 0.000 0.239 292 G C -0.220 174.632 174.900 -0.080 0.000 0.982 292 G CA 0.254 45.312 45.100 -0.071 0.000 0.650 292 G HN 0.678 nan 8.290 nan 0.000 0.527 293 I N 1.703 122.211 120.570 -0.104 0.000 2.385 293 I HA 0.469 4.643 4.170 0.007 0.000 0.294 293 I C 0.391 176.363 176.117 -0.242 0.000 0.988 293 I CA -0.492 60.727 61.300 -0.134 0.000 1.265 293 I CB 1.752 39.684 38.000 -0.113 0.000 1.388 293 I HN 0.060 nan 8.210 nan 0.000 0.480 294 S N 5.168 120.702 115.700 -0.276 0.000 2.525 294 S HA 0.684 5.158 4.470 0.007 0.000 0.290 294 S C -0.337 173.836 174.600 -0.713 0.000 1.152 294 S CA -0.705 57.198 58.200 -0.496 0.000 1.072 294 S CB 1.982 64.887 63.200 -0.491 0.000 1.027 294 S HN 0.476 nan 8.310 nan 0.000 0.500 295 V N 0.575 119.919 119.914 -0.949 0.000 3.074 295 V HA 0.793 4.917 4.120 0.007 0.000 0.314 295 V C -2.027 173.575 176.094 -0.821 0.000 1.117 295 V CA -0.929 60.858 62.300 -0.854 0.000 1.014 295 V CB 1.284 32.574 31.823 -0.888 0.000 1.057 295 V HN 0.822 nan 8.190 nan 0.000 0.438 296 Y N 1.070 121.417 120.300 0.078 0.000 2.421 296 Y HA 0.936 5.490 4.550 0.007 0.000 0.339 296 Y C 0.626 176.393 175.900 -0.222 0.000 0.996 296 Y CA 0.279 58.410 58.100 0.051 0.000 1.046 296 Y CB 2.332 40.835 38.460 0.073 0.000 1.226 296 Y HN 1.306 nan 8.280 nan 0.000 0.445 297 G N 0.911 109.422 108.800 -0.482 0.000 2.566 297 G HA2 0.252 4.216 3.960 0.007 0.000 0.138 297 G HA3 0.252 4.216 3.960 0.007 0.000 0.138 297 G C -2.020 172.234 174.900 -1.078 0.000 1.133 297 G CA -0.523 43.727 45.100 -1.416 0.000 1.037 297 G HN 0.652 nan 8.290 nan 0.000 0.491 298 H N -0.500 117.753 119.070 -1.361 0.000 3.003 298 H HA 0.625 5.185 4.556 0.007 0.000 0.327 298 H C -0.638 174.519 175.328 -0.286 0.000 1.353 298 H CA 0.518 56.286 56.048 -0.466 0.000 1.142 298 H CB 1.794 31.549 29.762 -0.013 0.000 1.864 298 H HN 0.924 nan 8.280 nan 0.000 0.529 299 T N -0.223 114.406 114.554 0.124 0.000 2.952 299 T HA 0.727 5.081 4.350 0.007 0.000 0.286 299 T C 0.346 175.193 174.700 0.244 0.000 1.024 299 T CA -0.642 61.497 62.100 0.064 0.000 1.029 299 T CB 2.072 70.840 68.868 -0.167 0.000 1.094 299 T HN 0.648 nan 8.240 nan 0.000 0.515 300 G N -0.526 108.358 108.800 0.139 0.000 2.620 300 G HA2 0.553 4.517 3.960 0.007 0.000 0.301 300 G HA3 0.553 4.517 3.960 0.007 0.000 0.301 300 G C 0.020 175.063 174.900 0.239 0.000 1.347 300 G CA -0.480 44.746 45.100 0.210 0.000 0.971 300 G HN 1.126 nan 8.290 nan 0.000 0.488 301 T N -1.377 113.334 114.554 0.261 0.000 3.475 301 T HA 0.292 4.647 4.350 0.007 0.000 0.310 301 T C 0.482 175.290 174.700 0.179 0.000 0.963 301 T CA 0.057 62.328 62.100 0.285 0.000 0.985 301 T CB 0.047 69.098 68.868 0.305 0.000 1.198 301 T HN 0.848 nan 8.240 nan 0.000 0.508 302 V N 2.200 122.256 119.914 0.236 0.000 3.032 302 V HA 0.200 4.324 4.120 0.007 0.000 0.307 302 V C 0.194 176.381 176.094 0.154 0.000 1.097 302 V CA 0.235 62.700 62.300 0.276 0.000 1.191 302 V CB 0.448 32.434 31.823 0.271 0.000 0.964 302 V HN 0.660 nan 8.190 nan 0.000 0.494 303 Q N 4.324 124.162 119.800 0.064 0.000 2.262 303 Q HA 0.373 4.717 4.340 0.007 0.000 0.298 303 Q C 1.093 176.939 176.000 -0.256 0.000 1.083 303 Q CA 1.358 57.024 55.803 -0.228 0.000 0.962 303 Q CB 0.180 28.629 28.738 -0.481 0.000 1.104 303 Q HN 1.327 nan 8.270 nan 0.000 0.376 304 G N 1.845 110.401 108.800 -0.405 0.000 2.175 304 G HA2 -0.283 3.681 3.960 0.007 0.000 0.244 304 G HA3 -0.283 3.681 3.960 0.007 0.000 0.244 304 G C -0.628 173.845 174.900 -0.711 0.000 0.982 304 G CA -0.303 44.444 45.100 -0.588 0.000 0.641 304 G HN 0.532 nan 8.290 nan 0.000 0.527 305 Y N -0.700 119.487 120.300 -0.188 0.000 2.331 305 Y HA 0.620 5.174 4.550 0.007 0.000 0.326 305 Y C -0.672 175.213 175.900 -0.024 0.000 1.020 305 Y CA -1.278 56.782 58.100 -0.066 0.000 1.136 305 Y CB 1.385 39.883 38.460 0.063 0.000 1.157 305 Y HN 0.085 nan 8.280 nan 0.000 0.444 306 Y N 1.959 122.341 120.300 0.138 0.000 2.331 306 Y HA 0.531 5.085 4.550 0.007 0.000 0.338 306 Y C 0.179 176.140 175.900 0.103 0.000 0.976 306 Y CA -1.262 56.896 58.100 0.096 0.000 1.137 306 Y CB 1.881 40.392 38.460 0.084 0.000 1.172 306 Y HN 0.456 nan 8.280 nan 0.000 0.478 307 T N 4.367 119.072 114.554 0.252 0.000 2.829 307 T HA 0.505 4.859 4.350 0.007 0.000 0.280 307 T C -1.356 173.397 174.700 0.088 0.000 0.999 307 T CA -0.665 61.571 62.100 0.227 0.000 0.983 307 T CB 0.598 69.674 68.868 0.346 0.000 0.968 307 T HN 0.226 nan 8.240 nan 0.000 0.446 308 Y N 1.068 121.514 120.300 0.243 0.000 2.350 308 Y HA 0.628 5.182 4.550 0.007 0.000 0.338 308 Y C 0.047 176.136 175.900 0.314 0.000 0.961 308 Y CA -1.046 57.250 58.100 0.327 0.000 1.100 308 Y CB 1.842 40.474 38.460 0.286 0.000 1.179 308 Y HN 0.799 nan 8.280 nan 0.000 0.454 309 A N 4.572 127.564 122.820 0.286 0.000 2.457 309 A HA 0.814 5.138 4.320 0.007 0.000 0.283 309 A C -1.766 175.524 177.584 -0.489 0.000 1.166 309 A CA -0.451 51.646 52.037 0.100 0.000 0.740 309 A CB 0.132 19.285 19.000 0.254 0.000 1.181 309 A HN 0.556 nan 8.150 nan 0.000 0.446 310 F N 0.922 120.851 119.950 -0.035 0.000 2.601 310 F HA 0.794 5.326 4.527 0.007 0.000 0.309 310 F C 0.364 176.249 175.800 0.141 0.000 1.089 310 F CA -0.261 57.677 58.000 -0.102 0.000 0.940 310 F CB 2.554 41.506 39.000 -0.081 0.000 1.273 310 F HN 0.768 nan 8.300 nan 0.000 0.450 311 A N 0.756 123.732 122.820 0.261 0.000 2.469 311 A HA 0.777 5.101 4.320 0.007 0.000 0.299 311 A C -0.512 177.234 177.584 0.271 0.000 1.098 311 A CA -0.587 51.666 52.037 0.361 0.000 0.737 311 A CB 1.204 20.381 19.000 0.295 0.000 1.312 311 A HN 0.848 nan 8.150 nan 0.000 0.414 312 S N 0.329 116.219 115.700 0.317 0.000 2.596 312 S HA 0.191 4.665 4.470 0.007 0.000 0.260 312 S C 1.008 175.757 174.600 0.248 0.000 1.336 312 S CA 0.424 58.761 58.200 0.228 0.000 0.993 312 S CB 0.656 64.013 63.200 0.263 0.000 0.923 312 S HN 0.824 nan 8.310 nan 0.000 0.567 313 K N 1.068 121.607 120.400 0.232 0.000 2.152 313 K HA -0.167 4.157 4.320 0.007 0.000 0.206 313 K C 1.123 177.708 176.600 -0.026 0.000 1.048 313 K CA 2.128 58.419 56.287 0.008 0.000 0.933 313 K CB -0.603 31.921 32.500 0.039 0.000 0.721 313 K HN 0.856 nan 8.250 nan 0.000 0.447 314 D N -2.109 118.316 120.400 0.041 0.000 2.339 314 D HA 0.132 4.776 4.640 0.007 0.000 0.217 314 D C 1.073 177.399 176.300 0.044 0.000 1.050 314 D CA 0.599 54.615 54.000 0.027 0.000 0.856 314 D CB -0.020 40.801 40.800 0.035 0.000 0.922 314 D HN 0.297 nan 8.370 nan 0.000 0.518 315 G N 0.856 109.704 108.800 0.080 0.000 2.184 315 G HA2 -0.405 3.560 3.960 0.007 0.000 0.264 315 G HA3 -0.405 3.560 3.960 0.007 0.000 0.264 315 G C 1.117 176.083 174.900 0.109 0.000 0.975 315 G CA 0.549 45.707 45.100 0.096 0.000 0.642 315 G HN 0.449 nan 8.290 nan 0.000 0.536 316 K N -0.424 120.040 120.400 0.107 0.000 2.366 316 K HA 0.064 4.388 4.320 0.007 0.000 0.198 316 K C 1.328 177.993 176.600 0.109 0.000 1.044 316 K CA 0.495 56.838 56.287 0.094 0.000 0.973 316 K CB 0.279 32.824 32.500 0.076 0.000 0.767 316 K HN 0.409 nan 8.250 nan 0.000 0.475 317 R N 1.214 121.812 120.500 0.163 0.000 2.480 317 R HA 0.157 4.501 4.340 0.007 0.000 0.306 317 R C -1.303 175.140 176.300 0.238 0.000 0.958 317 R CA -0.300 55.882 56.100 0.137 0.000 0.861 317 R CB 1.550 31.900 30.300 0.083 0.000 1.171 317 R HN -0.038 nan 8.270 nan 0.000 0.445 318 S N 1.975 117.764 115.700 0.149 0.000 2.548 318 S HA 0.653 5.127 4.470 0.007 0.000 0.286 318 S C -1.200 173.477 174.600 0.129 0.000 1.098 318 S CA -0.781 57.561 58.200 0.236 0.000 0.930 318 S CB 2.250 65.595 63.200 0.242 0.000 1.070 318 S HN 0.384 nan 8.310 nan 0.000 0.480 319 V N 1.391 121.434 119.914 0.215 0.000 2.888 319 V HA 0.795 4.919 4.120 0.007 0.000 0.309 319 V C -1.319 174.929 176.094 0.256 0.000 1.114 319 V CA -0.036 62.353 62.300 0.147 0.000 0.940 319 V CB 2.304 34.147 31.823 0.035 0.000 1.021 319 V HN 1.158 nan 8.190 nan 0.000 0.426 320 T N 5.655 120.347 114.554 0.230 0.000 2.879 320 T HA 0.825 5.179 4.350 0.007 0.000 0.290 320 T C -0.554 174.278 174.700 0.221 0.000 0.993 320 T CA 0.012 62.283 62.100 0.285 0.000 0.975 320 T CB 1.478 70.551 68.868 0.342 0.000 0.981 320 T HN 1.189 nan 8.240 nan 0.000 0.439 321 A N 3.601 126.561 122.820 0.234 0.000 2.365 321 A HA 0.903 5.228 4.320 0.007 0.000 0.318 321 A C -1.303 176.352 177.584 0.119 0.000 1.091 321 A CA -0.750 51.379 52.037 0.152 0.000 0.763 321 A CB 1.284 20.366 19.000 0.136 0.000 1.248 321 A HN 0.712 nan 8.150 nan 0.000 0.442 322 L N 1.868 123.081 121.223 -0.017 0.000 2.436 322 L HA 0.824 5.168 4.340 0.007 0.000 0.268 322 L C -0.685 176.172 176.870 -0.022 0.000 0.974 322 L CA -0.269 54.485 54.840 -0.143 0.000 0.826 322 L CB 1.549 43.206 42.059 -0.669 0.000 1.291 322 L HN 0.990 nan 8.230 nan 0.000 0.406 323 A N 3.478 126.343 122.820 0.076 0.000 2.331 323 A HA 0.539 4.863 4.320 0.007 0.000 0.320 323 A C -0.046 177.569 177.584 0.052 0.000 1.138 323 A CA -0.693 51.395 52.037 0.085 0.000 0.790 323 A CB 0.720 19.813 19.000 0.155 0.000 1.206 323 A HN 0.744 nan 8.150 nan 0.000 0.470 324 N N 1.829 120.534 118.700 0.008 0.000 2.802 324 N HA 0.126 4.870 4.740 0.007 0.000 0.288 324 N C -0.299 175.134 175.510 -0.128 0.000 1.268 324 N CA 0.178 53.171 53.050 -0.096 0.000 1.035 324 N CB 0.454 38.919 38.487 -0.037 0.000 1.353 324 N HN 0.425 nan 8.380 nan 0.000 0.522 325 T N -1.144 113.322 114.554 -0.147 0.000 2.865 325 T HA 0.695 5.049 4.350 0.007 0.000 0.294 325 T C -1.138 173.249 174.700 -0.522 0.000 1.119 325 T CA -0.434 61.530 62.100 -0.227 0.000 1.007 325 T CB 1.303 70.112 68.868 -0.099 0.000 1.225 325 T HN 0.436 nan 8.240 nan 0.000 0.515 326 S N 1.460 116.794 115.700 -0.610 0.000 2.705 326 S HA 0.585 5.060 4.470 0.007 0.000 0.280 326 S C -0.240 174.081 174.600 -0.465 0.000 1.174 326 S CA -0.395 57.171 58.200 -1.056 0.000 0.823 326 S CB 1.039 63.738 63.200 -0.836 0.000 1.162 326 S HN 1.077 nan 8.310 nan 0.000 0.487 327 N N 0.697 119.246 118.700 -0.252 0.000 2.738 327 N HA -0.192 4.552 4.740 0.007 0.000 0.249 327 N C -1.027 174.514 175.510 0.052 0.000 1.047 327 N CA 1.008 54.046 53.050 -0.020 0.000 0.707 327 N CB -1.538 36.902 38.487 -0.078 0.000 0.937 327 N HN 0.779 nan 8.380 nan 0.000 0.545 328 N N -0.130 118.696 118.700 0.211 0.000 2.732 328 N HA 0.159 4.903 4.740 0.007 0.000 0.247 328 N C 0.827 176.477 175.510 0.233 0.000 1.305 328 N CA 0.104 53.264 53.050 0.183 0.000 0.762 328 N CB 0.510 39.080 38.487 0.138 0.000 1.361 328 N HN 0.098 nan 8.380 nan 0.000 0.545 329 V N 0.748 120.732 119.914 0.117 0.000 2.626 329 V HA -0.042 4.082 4.120 0.007 0.000 0.252 329 V C 1.662 177.759 176.094 0.005 0.000 1.067 329 V CA 1.198 63.520 62.300 0.036 0.000 1.081 329 V CB -0.367 31.463 31.823 0.012 0.000 0.686 329 V HN 0.329 nan 8.190 nan 0.000 0.468 330 N N 1.328 120.043 118.700 0.024 0.000 2.069 330 N HA -0.117 4.627 4.740 0.007 0.000 0.191 330 N C 1.840 177.354 175.510 0.007 0.000 1.031 330 N CA 1.917 54.970 53.050 0.005 0.000 0.852 330 N CB -0.729 37.761 38.487 0.005 0.000 1.018 330 N HN 0.497 nan 8.380 nan 0.000 0.423 331 V N 1.442 121.389 119.914 0.055 0.000 2.295 331 V HA -0.178 3.946 4.120 0.007 0.000 0.246 331 V C 2.395 178.494 176.094 0.009 0.000 1.049 331 V CA 1.070 63.417 62.300 0.079 0.000 1.024 331 V CB -0.579 31.355 31.823 0.185 0.000 0.648 331 V HN 0.193 nan 8.190 nan 0.000 0.447 332 L N 0.839 121.978 121.223 -0.140 0.000 2.012 332 L HA -0.199 4.145 4.340 0.007 0.000 0.210 332 L C 2.026 178.827 176.870 -0.116 0.000 1.073 332 L CA 2.271 56.865 54.840 -0.410 0.000 0.748 332 L CB -1.015 40.605 42.059 -0.732 0.000 0.891 332 L HN 0.393 nan 8.230 nan 0.000 0.431 333 N N -1.893 116.752 118.700 -0.093 0.000 2.188 333 N HA -0.162 4.582 4.740 0.007 0.000 0.184 333 N C 1.526 176.976 175.510 -0.100 0.000 1.018 333 N CA 1.555 54.559 53.050 -0.077 0.000 0.858 333 N CB -0.153 38.296 38.487 -0.064 0.000 0.989 333 N HN 0.352 nan 8.380 nan 0.000 0.426 334 T N 0.960 115.467 114.554 -0.078 0.000 2.746 334 T HA -0.068 4.286 4.350 0.007 0.000 0.267 334 T C 1.775 176.399 174.700 -0.127 0.000 1.039 334 T CA 0.925 62.976 62.100 -0.082 0.000 1.142 334 T CB -0.060 68.782 68.868 -0.044 0.000 0.866 334 T HN 0.172 nan 8.240 nan 0.000 0.444 335 M N 1.031 120.562 119.600 -0.116 0.000 2.374 335 M HA 0.131 4.615 4.480 0.007 0.000 0.264 335 M C 2.691 178.654 176.300 -0.562 0.000 1.067 335 M CA 0.645 55.838 55.300 -0.178 0.000 1.103 335 M CB -1.426 31.196 32.600 0.036 0.000 1.402 335 M HN 0.287 nan 8.290 nan 0.000 0.444 336 A N 0.359 122.737 122.820 -0.736 0.000 2.024 336 A HA -0.173 4.151 4.320 0.007 0.000 0.220 336 A C 2.266 179.539 177.584 -0.519 0.000 1.164 336 A CA 1.348 52.812 52.037 -0.953 0.000 0.643 336 A CB -0.616 18.087 19.000 -0.496 0.000 0.806 336 A HN 0.490 nan 8.150 nan 0.000 0.451 337 R N -0.315 119.992 120.500 -0.321 0.000 2.193 337 R HA -0.090 4.254 4.340 0.007 0.000 0.229 337 R C 2.260 178.452 176.300 -0.179 0.000 1.110 337 R CA 1.540 57.517 56.100 -0.205 0.000 0.988 337 R CB -0.735 29.481 30.300 -0.140 0.000 0.871 337 R HN 0.784 nan 8.270 nan 0.000 0.458 338 T N -0.429 114.002 114.554 -0.206 0.000 2.803 338 T HA -0.122 4.232 4.350 0.007 0.000 0.269 338 T C 1.876 176.513 174.700 -0.105 0.000 1.052 338 T CA 1.032 63.051 62.100 -0.136 0.000 1.136 338 T CB -0.275 68.528 68.868 -0.107 0.000 0.864 338 T HN 0.168 nan 8.240 nan 0.000 0.467 339 L N 0.348 121.491 121.223 -0.132 0.000 2.093 339 L HA -0.012 4.332 4.340 0.007 0.000 0.208 339 L C 3.216 180.131 176.870 0.074 0.000 1.085 339 L CA 1.262 56.121 54.840 0.032 0.000 0.755 339 L CB -0.599 41.381 42.059 -0.132 0.000 0.904 339 L HN 0.223 nan 8.230 nan 0.000 0.435 340 E N 0.303 120.468 120.200 -0.059 0.000 2.038 340 E HA -0.172 4.182 4.350 0.007 0.000 0.195 340 E C 2.371 178.953 176.600 -0.030 0.000 1.000 340 E CA 1.617 57.988 56.400 -0.048 0.000 0.803 340 E CB -0.214 29.434 29.700 -0.087 0.000 0.750 340 E HN 0.368 nan 8.360 nan 0.000 0.448 341 S N 0.841 116.505 115.700 -0.060 0.000 2.382 341 S HA -0.102 4.372 4.470 0.007 0.000 0.228 341 S C 2.044 176.581 174.600 -0.105 0.000 1.027 341 S CA 1.057 59.215 58.200 -0.070 0.000 0.991 341 S CB -0.096 63.063 63.200 -0.069 0.000 0.823 341 S HN 0.387 nan 8.310 nan 0.000 0.469 342 A N 0.019 122.750 122.820 -0.149 0.000 1.970 342 A HA 0.176 4.500 4.320 0.007 0.000 0.216 342 A C 1.663 178.993 177.584 -0.424 0.000 1.170 342 A CA 0.935 52.774 52.037 -0.329 0.000 0.645 342 A CB -0.408 18.332 19.000 -0.433 0.000 0.816 342 A HN 0.479 nan 8.150 nan 0.000 0.447 343 F N -1.672 118.220 119.950 -0.097 0.000 2.453 343 F HA 0.053 4.584 4.527 0.007 0.000 0.284 343 F C 2.317 178.071 175.800 -0.075 0.000 1.065 343 F CA 0.610 58.561 58.000 -0.081 0.000 1.411 343 F CB -0.283 38.666 39.000 -0.085 0.000 1.131 343 F HN 0.179 nan 8.300 nan 0.000 0.582 344 C N -0.078 119.281 119.300 0.098 0.000 2.533 344 C HA 0.529 4.993 4.460 0.007 0.000 0.272 344 C C 1.569 176.558 174.990 -0.002 0.000 1.371 344 C CA 0.286 59.322 59.018 0.030 0.000 1.758 344 C CB -1.235 26.504 27.740 -0.002 0.000 1.972 344 C HN 0.743 nan 8.230 nan 0.000 0.522 345 G N 0.752 109.537 108.800 -0.025 0.000 2.645 345 G HA2 -0.203 3.761 3.960 0.007 0.000 0.239 345 G HA3 -0.203 3.761 3.960 0.007 0.000 0.239 345 G C -0.599 174.284 174.900 -0.029 0.000 1.331 345 G CA -0.614 44.465 45.100 -0.036 0.000 0.890 345 G HN 0.499 nan 8.290 nan 0.000 0.572 346 K N 1.752 122.138 120.400 -0.023 0.000 2.382 346 K HA 0.362 4.686 4.320 0.007 0.000 0.275 346 K C -1.348 175.241 176.600 -0.019 0.000 1.009 346 K CA -0.436 55.839 56.287 -0.020 0.000 0.970 346 K CB 0.437 32.929 32.500 -0.014 0.000 0.934 346 K HN 0.468 nan 8.250 nan 0.000 0.479 347 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 31.686 31.700 -0.024 0.000 0.726