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 1pwc_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 0.029 0.000 1.165 3 L CA 0.000 54.872 54.840 0.053 0.000 0.813 3 L CB 0.000 42.108 42.059 0.081 0.000 0.961 4 P HA 0.300 nan 4.420 nan 0.000 0.269 4 P C -0.639 176.653 177.300 -0.013 0.000 1.217 4 P CA -0.356 62.747 63.100 0.006 0.000 0.783 4 P CB 0.461 32.164 31.700 0.005 0.000 0.898 5 A N 3.013 125.824 122.820 -0.016 0.000 2.477 5 A HA 0.366 4.690 4.320 0.007 0.000 0.246 5 A C -2.069 175.469 177.584 -0.077 0.000 1.078 5 A CA -1.015 51.006 52.037 -0.027 0.000 0.770 5 A CB -1.031 17.974 19.000 0.007 0.000 1.011 5 A HN 0.400 nan 8.150 nan 0.000 0.494 6 P HA 0.085 nan 4.420 nan 0.000 0.267 6 P C -0.739 176.489 177.300 -0.120 0.000 1.200 6 P CA 0.171 63.111 63.100 -0.267 0.000 0.772 6 P CB 0.481 31.785 31.700 -0.660 0.000 0.855 7 D N 1.688 122.032 120.400 -0.094 0.000 2.473 7 D HA 0.091 4.735 4.640 0.007 0.000 0.226 7 D C 0.156 176.449 176.300 -0.012 0.000 1.089 7 D CA -0.100 53.880 54.000 -0.033 0.000 0.883 7 D CB -0.024 40.754 40.800 -0.037 0.000 1.029 7 D HN 0.080 nan 8.370 nan 0.000 0.517 8 D N 1.476 121.900 120.400 0.040 0.000 2.183 8 D HA -0.094 4.550 4.640 0.007 0.000 0.203 8 D C 1.628 177.938 176.300 0.018 0.000 0.969 8 D CA 0.944 54.977 54.000 0.055 0.000 0.842 8 D CB 0.224 41.081 40.800 0.095 0.000 0.957 8 D HN 0.393 nan 8.370 nan 0.000 0.484 9 T N -0.360 114.197 114.554 0.006 0.000 2.746 9 T HA -0.092 4.263 4.350 0.007 0.000 0.267 9 T C 1.969 176.662 174.700 -0.012 0.000 1.039 9 T CA 1.470 63.566 62.100 -0.007 0.000 1.142 9 T CB -0.586 68.275 68.868 -0.011 0.000 0.866 9 T HN 0.264 nan 8.240 nan 0.000 0.444 10 G N 1.265 110.056 108.800 -0.015 0.000 2.418 10 G HA2 -0.127 3.837 3.960 0.007 0.000 0.217 10 G HA3 -0.127 3.837 3.960 0.007 0.000 0.217 10 G C 1.507 176.394 174.900 -0.022 0.000 1.158 10 G CA 0.474 45.561 45.100 -0.022 0.000 0.771 10 G HN 0.437 nan 8.290 nan 0.000 0.545 11 L N 0.016 121.226 121.223 -0.021 0.000 2.042 11 L HA -0.168 4.176 4.340 0.007 0.000 0.210 11 L C 2.994 179.865 176.870 0.000 0.000 1.076 11 L CA 1.750 56.580 54.840 -0.017 0.000 0.749 11 L CB -0.491 41.561 42.059 -0.012 0.000 0.893 11 L HN 0.345 nan 8.230 nan 0.000 0.432 12 Q N 0.120 119.922 119.800 0.004 0.000 2.096 12 Q HA -0.248 4.096 4.340 0.007 0.000 0.204 12 Q C 2.261 178.278 176.000 0.027 0.000 0.982 12 Q CA 1.904 57.713 55.803 0.010 0.000 0.850 12 Q CB -0.094 28.637 28.738 -0.011 0.000 0.901 12 Q HN 0.514 nan 8.270 nan 0.000 0.422 13 A N -0.039 122.790 122.820 0.016 0.000 1.933 13 A HA -0.121 4.204 4.320 0.007 0.000 0.218 13 A C 2.212 179.827 177.584 0.051 0.000 1.175 13 A CA 1.446 53.508 52.037 0.041 0.000 0.628 13 A CB -0.692 18.316 19.000 0.014 0.000 0.814 13 A HN 0.311 nan 8.150 nan 0.000 0.444 14 V N 0.379 120.302 119.914 0.014 0.000 2.255 14 V HA -0.289 3.836 4.120 0.007 0.000 0.247 14 V C 2.580 178.682 176.094 0.014 0.000 1.051 14 V CA 2.103 64.400 62.300 -0.005 0.000 1.018 14 V CB -0.852 30.948 31.823 -0.039 0.000 0.641 14 V HN 0.588 nan 8.190 nan 0.000 0.445 15 L N -0.725 120.517 121.223 0.033 0.000 2.046 15 L HA -0.207 4.137 4.340 0.007 0.000 0.208 15 L C 2.605 179.517 176.870 0.071 0.000 1.077 15 L CA 2.030 56.896 54.840 0.044 0.000 0.747 15 L CB -0.890 41.199 42.059 0.051 0.000 0.896 15 L HN 0.418 nan 8.230 nan 0.000 0.432 16 H N 0.066 119.129 119.070 -0.011 0.000 2.389 16 H HA -0.126 4.434 4.556 0.007 0.000 0.299 16 H C 2.216 177.536 175.328 -0.012 0.000 1.081 16 H CA 1.935 57.976 56.048 -0.011 0.000 1.345 16 H CB -0.015 29.740 29.762 -0.012 0.000 1.393 16 H HN 0.116 nan 8.280 nan 0.000 0.520 17 T N -0.028 114.527 114.554 0.002 0.000 2.746 17 T HA -0.134 4.220 4.350 0.007 0.000 0.267 17 T C 2.250 176.909 174.700 -0.067 0.000 1.039 17 T CA 1.278 63.346 62.100 -0.054 0.000 1.142 17 T CB -0.670 68.189 68.868 -0.015 0.000 0.866 17 T HN 0.524 nan 8.240 nan 0.000 0.444 18 A N 1.185 123.983 122.820 -0.036 0.000 1.908 18 A HA -0.044 4.281 4.320 0.007 0.000 0.218 18 A C 2.189 179.749 177.584 -0.041 0.000 1.181 18 A CA 1.286 53.311 52.037 -0.021 0.000 0.627 18 A CB -0.824 18.181 19.000 0.008 0.000 0.818 18 A HN 0.356 nan 8.150 nan 0.000 0.445 19 L N 0.644 121.824 121.223 -0.072 0.000 2.046 19 L HA -0.166 4.178 4.340 0.007 0.000 0.208 19 L C 2.984 179.777 176.870 -0.127 0.000 1.077 19 L CA 2.305 57.087 54.840 -0.096 0.000 0.747 19 L CB -0.707 41.283 42.059 -0.115 0.000 0.896 19 L HN 0.600 nan 8.230 nan 0.000 0.432 20 S N -1.433 114.158 115.700 -0.182 0.000 2.442 20 S HA -0.222 4.253 4.470 0.007 0.000 0.236 20 S C 1.727 176.273 174.600 -0.089 0.000 1.007 20 S CA 1.033 59.139 58.200 -0.156 0.000 0.965 20 S CB -0.372 62.720 63.200 -0.181 0.000 0.773 20 S HN 0.609 nan 8.310 nan 0.000 0.504 21 Q N 0.120 119.880 119.800 -0.067 0.000 2.319 21 Q HA 0.368 4.712 4.340 0.007 0.000 0.202 21 Q C 1.166 177.151 176.000 -0.025 0.000 0.896 21 Q CA 0.321 56.102 55.803 -0.037 0.000 0.942 21 Q CB 0.641 29.366 28.738 -0.022 0.000 1.083 21 Q HN 0.781 nan 8.270 nan 0.000 0.510 22 G N 0.193 108.972 108.800 -0.036 0.000 2.227 22 G HA2 -0.146 3.818 3.960 0.007 0.000 0.168 22 G HA3 -0.146 3.818 3.960 0.007 0.000 0.168 22 G C 0.056 174.938 174.900 -0.031 0.000 1.006 22 G CA -0.285 44.794 45.100 -0.035 0.000 0.684 22 G HN 0.373 nan 8.290 nan 0.000 0.489 23 A N 0.830 123.641 122.820 -0.015 0.000 2.409 23 A HA 0.697 5.021 4.320 0.007 0.000 0.267 23 A C -0.352 177.211 177.584 -0.036 0.000 1.127 23 A CA -0.384 51.651 52.037 -0.005 0.000 0.795 23 A CB 0.688 19.704 19.000 0.027 0.000 1.061 23 A HN 0.063 nan 8.150 nan 0.000 0.502 24 P HA 0.012 nan 4.420 nan 0.000 0.217 24 P C 0.751 178.031 177.300 -0.033 0.000 1.150 24 P CA 1.715 64.763 63.100 -0.088 0.000 0.832 24 P CB 0.258 31.849 31.700 -0.182 0.000 0.787 25 G N -1.837 106.967 108.800 0.007 0.000 2.696 25 G HA2 0.675 4.640 3.960 0.007 0.000 0.295 25 G HA3 0.675 4.640 3.960 0.007 0.000 0.295 25 G C -1.919 172.999 174.900 0.029 0.000 1.398 25 G CA -0.235 44.880 45.100 0.024 0.000 0.920 25 G HN 0.163 nan 8.290 nan 0.000 0.492 26 A N 0.543 123.380 122.820 0.029 0.000 2.547 26 A HA 0.912 5.236 4.320 0.007 0.000 0.297 26 A C -0.657 176.943 177.584 0.026 0.000 1.056 26 A CA -0.445 51.609 52.037 0.028 0.000 0.688 26 A CB 1.779 20.799 19.000 0.033 0.000 1.282 26 A HN 1.912 nan 8.150 nan 0.000 0.400 27 M N 0.437 120.047 119.600 0.017 0.000 2.721 27 M HA 0.888 5.372 4.480 0.007 0.000 0.271 27 M C -1.236 175.082 176.300 0.030 0.000 1.259 27 M CA -0.954 54.361 55.300 0.026 0.000 0.835 27 M CB 1.573 34.192 32.600 0.032 0.000 1.689 27 M HN 1.463 nan 8.290 nan 0.000 0.470 28 V N 0.119 120.061 119.914 0.048 0.000 3.000 28 V HA 0.788 4.912 4.120 0.007 0.000 0.300 28 V C -1.917 174.223 176.094 0.076 0.000 1.251 28 V CA -0.379 61.957 62.300 0.061 0.000 0.972 28 V CB 2.502 34.347 31.823 0.036 0.000 1.065 28 V HN 1.059 nan 8.190 nan 0.000 0.431 29 R N 4.247 124.805 120.500 0.097 0.000 2.561 29 R HA 0.829 5.173 4.340 0.007 0.000 0.297 29 R C -2.035 174.314 176.300 0.083 0.000 0.969 29 R CA -0.436 55.726 56.100 0.102 0.000 0.879 29 R CB 2.195 32.571 30.300 0.126 0.000 1.178 29 R HN 0.603 nan 8.270 nan 0.000 0.445 30 V N 3.710 123.663 119.914 0.064 0.000 2.459 30 V HA 0.282 4.407 4.120 0.007 0.000 0.295 30 V C -0.499 175.629 176.094 0.058 0.000 1.029 30 V CA -0.717 61.579 62.300 -0.007 0.000 0.874 30 V CB 1.826 33.546 31.823 -0.172 0.000 0.985 30 V HN 0.766 nan 8.190 nan 0.000 0.438 31 D N 3.369 123.797 120.400 0.047 0.000 2.467 31 D HA 0.169 4.813 4.640 0.007 0.000 0.220 31 D C -0.715 175.609 176.300 0.041 0.000 1.103 31 D CA -0.125 53.918 54.000 0.070 0.000 0.886 31 D CB 1.627 42.479 40.800 0.087 0.000 1.025 31 D HN 0.560 nan 8.370 nan 0.000 0.514 32 D N 2.251 122.682 120.400 0.052 0.000 2.524 32 D HA 0.014 4.658 4.640 0.007 0.000 0.222 32 D C 0.422 176.753 176.300 0.052 0.000 1.142 32 D CA -0.457 53.555 54.000 0.021 0.000 0.973 32 D CB -0.330 40.477 40.800 0.012 0.000 1.025 32 D HN 0.195 nan 8.370 nan 0.000 0.519 33 N N 3.079 121.809 118.700 0.051 0.000 2.714 33 N HA -0.246 4.499 4.740 0.007 0.000 0.252 33 N C 0.906 176.444 175.510 0.048 0.000 1.014 33 N CA 1.712 54.792 53.050 0.050 0.000 0.735 33 N CB -1.118 37.396 38.487 0.046 0.000 0.924 33 N HN 0.694 nan 8.380 nan 0.000 0.540 34 G N -2.629 106.203 108.800 0.053 0.000 2.176 34 G HA2 -0.232 3.732 3.960 0.007 0.000 0.232 34 G HA3 -0.232 3.732 3.960 0.007 0.000 0.232 34 G C 0.147 175.075 174.900 0.047 0.000 0.986 34 G CA 0.357 45.485 45.100 0.046 0.000 0.643 34 G HN 0.711 nan 8.290 nan 0.000 0.522 35 T N 2.337 116.929 114.554 0.063 0.000 2.779 35 T HA 0.639 4.993 4.350 0.007 0.000 0.280 35 T C 0.167 174.932 174.700 0.109 0.000 0.987 35 T CA -0.479 61.658 62.100 0.061 0.000 0.966 35 T CB 1.629 70.540 68.868 0.072 0.000 0.933 35 T HN 0.202 nan 8.240 nan 0.000 0.442 36 I N 3.508 124.109 120.570 0.053 0.000 2.440 36 I HA 0.309 4.484 4.170 0.007 0.000 0.294 36 I C 0.630 176.765 176.117 0.029 0.000 0.995 36 I CA -0.703 60.648 61.300 0.086 0.000 1.306 36 I CB 0.619 38.647 38.000 0.046 0.000 1.407 36 I HN 0.616 nan 8.210 nan 0.000 0.501 37 H N 5.430 124.498 119.070 -0.003 0.000 2.529 37 H HA 0.492 5.052 4.556 0.007 0.000 0.348 37 H C -0.660 174.671 175.328 0.005 0.000 1.079 37 H CA -0.733 55.311 56.048 -0.008 0.000 1.198 37 H CB 2.292 32.038 29.762 -0.028 0.000 1.521 37 H HN 0.517 nan 8.280 nan 0.000 0.514 38 Q N 2.726 122.583 119.800 0.095 0.000 2.268 38 Q HA 0.552 4.896 4.340 0.007 0.000 0.266 38 Q C -2.038 173.994 176.000 0.054 0.000 1.006 38 Q CA -0.930 54.917 55.803 0.074 0.000 0.824 38 Q CB 2.189 30.964 28.738 0.061 0.000 1.306 38 Q HN 0.350 nan 8.270 nan 0.000 0.424 39 L N 1.635 122.891 121.223 0.055 0.000 2.434 39 L HA 0.795 5.139 4.340 0.007 0.000 0.260 39 L C -0.878 176.017 176.870 0.042 0.000 0.983 39 L CA -0.229 54.636 54.840 0.042 0.000 0.820 39 L CB 2.605 44.686 42.059 0.037 0.000 1.361 39 L HN 0.948 nan 8.230 nan 0.000 0.410 40 S N 0.151 115.874 115.700 0.038 0.000 2.537 40 S HA 0.830 5.304 4.470 0.007 0.000 0.270 40 S C -1.242 173.382 174.600 0.040 0.000 1.142 40 S CA -0.818 57.406 58.200 0.040 0.000 0.870 40 S CB 2.312 65.538 63.200 0.044 0.000 1.112 40 S HN 0.641 nan 8.310 nan 0.000 0.466 41 E N 0.329 120.555 120.200 0.043 0.000 2.331 41 E HA 0.595 4.949 4.350 0.007 0.000 0.275 41 E C 0.191 176.814 176.600 0.038 0.000 0.895 41 E CA -0.027 56.402 56.400 0.049 0.000 0.753 41 E CB 1.575 31.321 29.700 0.077 0.000 1.216 41 E HN 1.537 nan 8.360 nan 0.000 0.434 42 G N 0.748 109.567 108.800 0.032 0.000 2.545 42 G HA2 -0.149 3.815 3.960 0.007 0.000 0.216 42 G HA3 -0.149 3.815 3.960 0.007 0.000 0.216 42 G C -0.784 174.126 174.900 0.016 0.000 1.314 42 G CA -0.430 44.679 45.100 0.015 0.000 0.906 42 G HN 1.162 nan 8.290 nan 0.000 0.563 43 V N -2.845 117.074 119.914 0.008 0.000 2.680 43 V HA 0.883 5.007 4.120 0.007 0.000 0.309 43 V C 1.135 177.262 176.094 0.056 0.000 1.052 43 V CA 0.401 62.711 62.300 0.017 0.000 0.908 43 V CB 0.958 32.771 31.823 -0.016 0.000 1.001 43 V HN 2.563 nan 8.190 nan 0.000 0.431 44 A N 2.320 125.184 122.820 0.074 0.000 1.930 44 A HA 0.116 4.440 4.320 0.007 0.000 0.215 44 A C 0.947 178.641 177.584 0.182 0.000 1.176 44 A CA 1.523 53.629 52.037 0.115 0.000 0.632 44 A CB -0.263 18.781 19.000 0.075 0.000 0.819 44 A HN 0.977 nan 8.150 nan 0.000 0.445 45 D N -1.076 119.405 120.400 0.134 0.000 2.542 45 D HA 0.209 4.853 4.640 0.007 0.000 0.252 45 D C 0.985 177.325 176.300 0.067 0.000 1.222 45 D CA -0.525 53.585 54.000 0.184 0.000 0.895 45 D CB 0.999 41.861 40.800 0.104 0.000 1.207 45 D HN 0.358 nan 8.370 nan 0.000 0.558 46 R N 2.857 123.327 120.500 -0.049 0.000 2.189 46 R HA 0.089 4.434 4.340 0.007 0.000 0.218 46 R C 1.191 177.424 176.300 -0.111 0.000 1.074 46 R CA 0.984 56.958 56.100 -0.210 0.000 0.991 46 R CB 0.017 29.992 30.300 -0.541 0.000 0.883 46 R HN 0.209 nan 8.270 nan 0.000 0.457 47 A N 1.480 124.283 122.820 -0.029 0.000 1.903 47 A HA -0.067 4.257 4.320 0.007 0.000 0.213 47 A C 2.228 179.813 177.584 0.001 0.000 1.185 47 A CA 1.335 53.369 52.037 -0.006 0.000 0.628 47 A CB -0.512 18.511 19.000 0.037 0.000 0.830 47 A HN 0.545 nan 8.150 nan 0.000 0.446 48 T N -4.641 109.923 114.554 0.016 0.000 3.067 48 T HA 0.373 4.727 4.350 0.007 0.000 0.257 48 T C 1.498 176.199 174.700 0.001 0.000 1.105 48 T CA 1.222 63.328 62.100 0.010 0.000 1.104 48 T CB 0.074 68.951 68.868 0.015 0.000 0.925 48 T HN 1.668 nan 8.240 nan 0.000 0.498 49 G N 1.875 110.672 108.800 -0.004 0.000 2.179 49 G HA2 -0.310 3.654 3.960 0.007 0.000 0.260 49 G HA3 -0.310 3.654 3.960 0.007 0.000 0.260 49 G C 0.161 175.061 174.900 0.001 0.000 0.977 49 G CA 0.123 45.217 45.100 -0.009 0.000 0.641 49 G HN 0.883 nan 8.290 nan 0.000 0.533 50 R N 0.894 121.399 120.500 0.008 0.000 2.522 50 R HA 0.506 4.851 4.340 0.007 0.000 0.284 50 R C 0.943 177.253 176.300 0.017 0.000 1.032 50 R CA 0.378 56.484 56.100 0.010 0.000 1.049 50 R CB 0.142 30.445 30.300 0.006 0.000 0.956 50 R HN 0.736 nan 8.270 nan 0.000 0.422 51 A N 5.416 128.246 122.820 0.017 0.000 2.445 51 A HA 0.148 4.472 4.320 0.007 0.000 0.242 51 A C 0.309 177.914 177.584 0.034 0.000 1.075 51 A CA -0.446 51.604 52.037 0.023 0.000 0.777 51 A CB 0.287 19.299 19.000 0.021 0.000 1.013 51 A HN 0.879 nan 8.150 nan 0.000 0.493 52 I N 1.069 121.665 120.570 0.042 0.000 2.638 52 I HA 0.400 4.575 4.170 0.007 0.000 0.286 52 I C 0.567 176.718 176.117 0.055 0.000 1.088 52 I CA 0.529 61.863 61.300 0.057 0.000 1.397 52 I CB 1.188 39.225 38.000 0.062 0.000 1.414 52 I HN 0.719 nan 8.210 nan 0.000 0.566 53 T N 2.546 117.142 114.554 0.069 0.000 2.883 53 T HA 0.197 4.551 4.350 0.007 0.000 0.301 53 T C 0.754 175.509 174.700 0.091 0.000 1.158 53 T CA 0.006 62.148 62.100 0.069 0.000 1.007 53 T CB 1.466 70.368 68.868 0.058 0.000 1.186 53 T HN 0.749 nan 8.240 nan 0.000 0.499 54 T N -0.570 114.037 114.554 0.088 0.000 3.098 54 T HA -0.036 4.319 4.350 0.007 0.000 0.266 54 T C 1.617 176.402 174.700 0.141 0.000 1.145 54 T CA 1.529 63.698 62.100 0.115 0.000 1.092 54 T CB -0.772 68.157 68.868 0.102 0.000 0.908 54 T HN 0.742 nan 8.240 nan 0.000 0.526 55 T N -1.593 113.033 114.554 0.120 0.000 3.107 55 T HA 0.134 4.489 4.350 0.007 0.000 0.249 55 T C 0.143 174.930 174.700 0.145 0.000 1.096 55 T CA -0.490 61.682 62.100 0.121 0.000 1.012 55 T CB -0.256 68.664 68.868 0.086 0.000 0.977 55 T HN 0.190 nan 8.240 nan 0.000 0.527 56 D N 2.654 123.157 120.400 0.173 0.000 2.425 56 D HA 0.230 4.875 4.640 0.007 0.000 0.247 56 D C 0.412 176.891 176.300 0.298 0.000 1.147 56 D CA 0.027 54.150 54.000 0.205 0.000 0.879 56 D CB 0.795 41.715 40.800 0.200 0.000 1.179 56 D HN 0.361 nan 8.370 nan 0.000 0.456 57 R N 1.398 122.038 120.500 0.234 0.000 2.679 57 R HA 0.492 4.836 4.340 0.007 0.000 0.269 57 R C -0.038 176.415 176.300 0.255 0.000 1.076 57 R CA -0.169 56.018 56.100 0.145 0.000 1.160 57 R CB 0.489 30.826 30.300 0.061 0.000 1.054 57 R HN 0.460 nan 8.270 nan 0.000 0.507 58 F N -2.797 117.115 119.950 -0.063 0.000 2.741 58 F HA 0.479 5.011 4.527 0.008 0.000 0.313 58 F C -1.018 174.512 175.800 -0.450 0.000 1.153 58 F CA -1.564 56.272 58.000 -0.273 0.000 0.931 58 F CB 1.092 40.022 39.000 -0.116 0.000 1.335 58 F HN 0.127 nan 8.300 nan 0.000 0.460 59 R N 1.398 121.468 120.500 -0.717 0.000 2.234 59 R HA 0.451 4.796 4.340 0.007 0.000 0.324 59 R C 0.702 176.915 176.300 -0.145 0.000 1.054 59 R CA -0.102 55.697 56.100 -0.501 0.000 0.912 59 R CB 1.718 31.695 30.300 -0.539 0.000 1.030 59 R HN 0.784 nan 8.270 nan 0.000 0.455 60 V N 0.871 120.715 119.914 -0.116 0.000 3.649 60 V HA 0.207 4.331 4.120 0.007 0.000 0.275 60 V C 1.107 177.267 176.094 0.109 0.000 1.281 60 V CA 0.773 63.123 62.300 0.083 0.000 1.143 60 V CB -0.764 31.052 31.823 -0.011 0.000 0.892 60 V HN 1.051 nan 8.190 nan 0.000 0.441 61 G N 1.341 110.170 108.800 0.049 0.000 2.596 61 G HA2 -0.365 3.600 3.960 0.007 0.000 0.295 61 G HA3 -0.365 3.600 3.960 0.007 0.000 0.295 61 G C 0.847 175.792 174.900 0.074 0.000 1.240 61 G CA 0.579 45.731 45.100 0.087 0.000 0.985 61 G HN 0.764 nan 8.290 nan 0.000 0.555 62 S N 0.114 115.888 115.700 0.125 0.000 2.603 62 S HA 0.092 4.567 4.470 0.007 0.000 0.229 62 S C 2.377 176.896 174.600 -0.134 0.000 0.972 62 S CA 1.115 59.364 58.200 0.081 0.000 0.935 62 S CB -0.076 63.286 63.200 0.271 0.000 0.769 62 S HN 0.748 nan 8.310 nan 0.000 0.536 63 V N 1.813 121.742 119.914 0.026 0.000 2.568 63 V HA -0.201 3.923 4.120 0.007 0.000 0.253 63 V C 2.368 178.523 176.094 0.102 0.000 1.072 63 V CA 1.882 64.235 62.300 0.089 0.000 1.084 63 V CB -1.401 30.598 31.823 0.292 0.000 0.676 63 V HN 0.513 nan 8.190 nan 0.000 0.469 64 T N -0.300 114.278 114.554 0.039 0.000 2.778 64 T HA -0.265 4.089 4.350 0.007 0.000 0.269 64 T C 1.874 176.610 174.700 0.059 0.000 1.050 64 T CA 1.558 63.684 62.100 0.043 0.000 1.137 64 T CB -0.268 68.600 68.868 0.000 0.000 0.860 64 T HN 0.553 nan 8.240 nan 0.000 0.468 65 K N 0.947 121.253 120.400 -0.156 0.000 2.152 65 K HA -0.051 4.274 4.320 0.007 0.000 0.206 65 K C 2.688 179.219 176.600 -0.115 0.000 1.048 65 K CA 1.355 57.422 56.287 -0.367 0.000 0.933 65 K CB -0.156 31.781 32.500 -0.938 0.000 0.721 65 K HN 0.227 nan 8.250 nan 0.000 0.447 66 S N 0.708 116.399 115.700 -0.014 0.000 2.383 66 S HA -0.068 4.407 4.470 0.007 0.000 0.227 66 S C 1.681 176.365 174.600 0.140 0.000 1.026 66 S CA 1.082 59.373 58.200 0.151 0.000 0.981 66 S CB -0.258 63.149 63.200 0.346 0.000 0.818 66 S HN 0.183 nan 8.310 nan 0.000 0.472 67 F N 2.197 122.133 119.950 -0.024 0.000 2.102 67 F HA -0.093 4.438 4.527 0.007 0.000 0.298 67 F C 2.793 178.686 175.800 0.154 0.000 1.105 67 F CA 1.044 58.974 58.000 -0.116 0.000 1.239 67 F CB -0.838 37.816 39.000 -0.577 0.000 0.991 67 F HN 0.085 nan 8.300 nan 0.000 0.474 68 S N 0.040 116.001 115.700 0.434 0.000 2.370 68 S HA -0.219 4.255 4.470 0.007 0.000 0.226 68 S C 2.343 177.148 174.600 0.342 0.000 1.033 68 S CA 1.115 59.591 58.200 0.460 0.000 1.011 68 S CB -0.764 62.755 63.200 0.532 0.000 0.852 68 S HN 0.381 nan 8.310 nan 0.000 0.457 69 A N 1.039 124.085 122.820 0.377 0.000 1.902 69 A HA -0.030 4.294 4.320 0.007 0.000 0.217 69 A C 2.338 180.020 177.584 0.163 0.000 1.181 69 A CA 1.385 53.598 52.037 0.294 0.000 0.623 69 A CB -0.876 18.316 19.000 0.320 0.000 0.818 69 A HN 0.338 nan 8.150 nan 0.000 0.443 70 V N -0.295 119.716 119.914 0.161 0.000 2.332 70 V HA -0.246 3.878 4.120 0.007 0.000 0.248 70 V C 2.594 178.736 176.094 0.081 0.000 1.055 70 V CA 2.048 64.409 62.300 0.102 0.000 1.038 70 V CB -0.746 31.157 31.823 0.133 0.000 0.651 70 V HN 0.385 nan 8.190 nan 0.000 0.450 71 V N -0.294 119.688 119.914 0.113 0.000 2.295 71 V HA -0.276 3.848 4.120 0.007 0.000 0.246 71 V C 2.312 178.400 176.094 -0.011 0.000 1.049 71 V CA 2.106 64.430 62.300 0.040 0.000 1.024 71 V CB -0.562 31.270 31.823 0.015 0.000 0.648 71 V HN 0.442 nan 8.190 nan 0.000 0.447 72 L N -0.829 120.391 121.223 -0.005 0.000 2.079 72 L HA -0.200 4.145 4.340 0.007 0.000 0.210 72 L C 2.368 179.205 176.870 -0.054 0.000 1.081 72 L CA 1.488 56.293 54.840 -0.058 0.000 0.752 72 L CB -0.467 41.556 42.059 -0.059 0.000 0.896 72 L HN 0.310 nan 8.230 nan 0.000 0.433 73 L N -1.074 120.138 121.223 -0.019 0.000 2.156 73 L HA -0.182 4.162 4.340 0.007 0.000 0.208 73 L C 2.637 179.486 176.870 -0.035 0.000 1.095 73 L CA 0.943 55.766 54.840 -0.028 0.000 0.770 73 L CB -0.386 41.664 42.059 -0.015 0.000 0.914 73 L HN 0.321 nan 8.230 nan 0.000 0.439 74 Q N -0.085 119.698 119.800 -0.028 0.000 2.119 74 Q HA -0.167 4.177 4.340 0.007 0.000 0.201 74 Q C 2.346 178.317 176.000 -0.048 0.000 0.972 74 Q CA 1.207 56.990 55.803 -0.033 0.000 0.847 74 Q CB -0.116 28.608 28.738 -0.023 0.000 0.903 74 Q HN 0.531 nan 8.270 nan 0.000 0.433 75 L N -0.061 121.123 121.223 -0.066 0.000 2.131 75 L HA -0.164 4.180 4.340 0.007 0.000 0.210 75 L C 2.314 179.134 176.870 -0.085 0.000 1.092 75 L CA 0.628 55.415 54.840 -0.089 0.000 0.759 75 L CB -0.471 41.509 42.059 -0.131 0.000 0.903 75 L HN 0.089 nan 8.230 nan 0.000 0.435 76 V N -0.355 119.513 119.914 -0.078 0.000 2.295 76 V HA -0.281 3.843 4.120 0.007 0.000 0.246 76 V C 2.130 178.197 176.094 -0.045 0.000 1.049 76 V CA 1.842 64.105 62.300 -0.062 0.000 1.024 76 V CB -0.517 31.273 31.823 -0.055 0.000 0.648 76 V HN 0.409 nan 8.190 nan 0.000 0.447 77 D N 0.158 120.533 120.400 -0.042 0.000 2.158 77 D HA -0.188 4.456 4.640 0.007 0.000 0.197 77 D C 2.114 178.395 176.300 -0.032 0.000 0.995 77 D CA 1.389 55.368 54.000 -0.034 0.000 0.846 77 D CB -0.164 40.617 40.800 -0.032 0.000 0.941 77 D HN 0.582 nan 8.370 nan 0.000 0.456 78 E N -0.819 119.359 120.200 -0.037 0.000 2.502 78 E HA 0.179 4.533 4.350 0.007 0.000 0.194 78 E C 1.215 177.796 176.600 -0.032 0.000 1.062 78 E CA 0.391 56.771 56.400 -0.034 0.000 0.867 78 E CB 0.315 29.991 29.700 -0.040 0.000 0.888 78 E HN 0.292 nan 8.360 nan 0.000 0.510 79 G N 1.756 110.537 108.800 -0.032 0.000 2.143 79 G HA2 -0.337 3.627 3.960 0.007 0.000 0.249 79 G HA3 -0.337 3.627 3.960 0.007 0.000 0.249 79 G C 0.793 175.680 174.900 -0.022 0.000 0.981 79 G CA 0.560 45.647 45.100 -0.022 0.000 0.665 79 G HN 0.255 nan 8.290 nan 0.000 0.528 80 K N -1.222 119.149 120.400 -0.048 0.000 2.393 80 K HA 0.498 4.823 4.320 0.007 0.000 0.193 80 K C 0.252 176.783 176.600 -0.115 0.000 1.026 80 K CA 0.263 56.512 56.287 -0.063 0.000 1.064 80 K CB 0.642 33.085 32.500 -0.094 0.000 0.833 80 K HN 0.349 nan 8.250 nan 0.000 0.521 81 L N 0.525 121.675 121.223 -0.122 0.000 2.482 81 L HA 0.354 4.698 4.340 0.007 0.000 0.263 81 L C -2.141 174.696 176.870 -0.056 0.000 0.957 81 L CA -0.567 54.139 54.840 -0.224 0.000 0.836 81 L CB 2.154 44.032 42.059 -0.303 0.000 1.324 81 L HN -0.160 nan 8.230 nan 0.000 0.406 82 D N 4.186 124.622 120.400 0.061 0.000 2.344 82 D HA 0.295 4.939 4.640 0.007 0.000 0.239 82 D C 0.993 177.329 176.300 0.060 0.000 1.064 82 D CA -0.310 53.732 54.000 0.070 0.000 0.829 82 D CB 1.649 42.514 40.800 0.108 0.000 1.129 82 D HN 0.697 nan 8.370 nan 0.000 0.506 83 L N 2.309 123.539 121.223 0.012 0.000 2.191 83 L HA -0.117 4.227 4.340 0.007 0.000 0.212 83 L C 1.175 178.060 176.870 0.025 0.000 1.103 83 L CA 0.957 55.799 54.840 0.004 0.000 0.769 83 L CB 0.014 42.066 42.059 -0.012 0.000 0.908 83 L HN 0.370 nan 8.230 nan 0.000 0.438 84 D N 0.031 120.450 120.400 0.031 0.000 2.340 84 D HA 0.177 4.821 4.640 0.007 0.000 0.217 84 D C 0.808 177.129 176.300 0.035 0.000 1.081 84 D CA 0.171 54.187 54.000 0.027 0.000 0.842 84 D CB 0.379 41.188 40.800 0.015 0.000 0.934 84 D HN 0.186 nan 8.370 nan 0.000 0.511 85 A N 0.704 123.566 122.820 0.071 0.000 2.332 85 A HA 0.308 4.632 4.320 0.007 0.000 0.258 85 A C 0.684 178.300 177.584 0.053 0.000 1.087 85 A CA -0.290 51.777 52.037 0.050 0.000 0.802 85 A CB 0.683 19.726 19.000 0.072 0.000 1.042 85 A HN 0.074 nan 8.150 nan 0.000 0.489 86 S N 0.590 116.279 115.700 -0.018 0.000 2.558 86 S HA 0.103 4.577 4.470 0.007 0.000 0.288 86 S C 1.286 175.898 174.600 0.020 0.000 1.318 86 S CA -0.140 58.051 58.200 -0.016 0.000 1.056 86 S CB 0.284 63.449 63.200 -0.058 0.000 0.853 86 S HN 0.752 nan 8.310 nan 0.000 0.505 87 V N 4.858 124.803 119.914 0.051 0.000 2.392 87 V HA -0.157 3.968 4.120 0.007 0.000 0.249 87 V C 2.209 178.335 176.094 0.053 0.000 1.059 87 V CA 2.125 64.481 62.300 0.093 0.000 1.051 87 V CB -0.929 30.914 31.823 0.034 0.000 0.658 87 V HN 0.808 nan 8.190 nan 0.000 0.455 88 N N -0.189 118.505 118.700 -0.010 0.000 2.443 88 N HA -0.118 4.626 4.740 0.007 0.000 0.184 88 N C 1.817 177.264 175.510 -0.106 0.000 1.037 88 N CA 1.423 54.451 53.050 -0.037 0.000 0.896 88 N CB -0.474 37.992 38.487 -0.034 0.000 0.959 88 N HN 0.451 nan 8.380 nan 0.000 0.442 89 T N 0.012 114.436 114.554 -0.217 0.000 2.720 89 T HA -0.135 4.220 4.350 0.007 0.000 0.268 89 T C 1.230 175.654 174.700 -0.459 0.000 1.037 89 T CA 1.325 63.174 62.100 -0.418 0.000 1.144 89 T CB -0.206 68.248 68.868 -0.690 0.000 0.864 89 T HN 0.349 nan 8.240 nan 0.000 0.444 90 Y N -0.151 120.121 120.300 -0.046 0.000 2.479 90 Y HA 0.420 4.975 4.550 0.008 0.000 0.283 90 Y C 1.011 176.878 175.900 -0.055 0.000 1.109 90 Y CA 0.044 58.111 58.100 -0.055 0.000 1.239 90 Y CB 0.249 38.668 38.460 -0.068 0.000 1.108 90 Y HN 0.046 nan 8.280 nan 0.000 0.548 91 L N 3.466 124.737 121.223 0.079 0.000 2.502 91 L HA 0.356 4.700 4.340 0.007 0.000 0.247 91 L C -2.623 174.249 176.870 0.004 0.000 1.180 91 L CA -1.924 52.934 54.840 0.030 0.000 0.956 91 L CB 0.863 42.935 42.059 0.022 0.000 1.282 91 L HN -0.185 nan 8.230 nan 0.000 0.470 92 P HA 0.052 nan 4.420 nan 0.000 0.268 92 P C 0.942 178.236 177.300 -0.009 0.000 1.204 92 P CA 0.782 63.870 63.100 -0.021 0.000 0.768 92 P CB 1.297 32.981 31.700 -0.026 0.000 0.842 93 G N 1.840 110.634 108.800 -0.010 0.000 2.184 93 G HA2 -0.330 3.634 3.960 0.007 0.000 0.264 93 G HA3 -0.330 3.634 3.960 0.007 0.000 0.264 93 G C 0.592 175.495 174.900 0.005 0.000 0.975 93 G CA 0.362 45.461 45.100 -0.002 0.000 0.642 93 G HN 0.541 nan 8.290 nan 0.000 0.536 94 L N -0.152 121.075 121.223 0.007 0.000 2.005 94 L HA 0.414 4.758 4.340 0.007 0.000 0.207 94 L C 1.462 178.344 176.870 0.020 0.000 1.072 94 L CA 1.735 56.584 54.840 0.015 0.000 0.744 94 L CB -0.096 41.971 42.059 0.014 0.000 0.895 94 L HN 0.369 nan 8.230 nan 0.000 0.433 95 L N 0.320 121.553 121.223 0.017 0.000 2.334 95 L HA 0.343 4.688 4.340 0.007 0.000 0.272 95 L C -1.393 175.489 176.870 0.019 0.000 1.020 95 L CA -1.633 53.221 54.840 0.023 0.000 0.812 95 L CB 0.909 42.981 42.059 0.023 0.000 1.264 95 L HN -0.046 nan 8.230 nan 0.000 0.439 96 P HA -0.055 nan 4.420 nan 0.000 0.237 96 P C -0.306 177.003 177.300 0.015 0.000 1.178 96 P CA 0.766 63.877 63.100 0.019 0.000 0.766 96 P CB 0.374 32.089 31.700 0.025 0.000 0.876 97 D N 0.218 120.628 120.400 0.016 0.000 2.481 97 D HA 0.089 4.733 4.640 0.007 0.000 0.246 97 D C 0.432 176.735 176.300 0.005 0.000 1.109 97 D CA -0.415 53.592 54.000 0.012 0.000 0.845 97 D CB 1.093 41.904 40.800 0.018 0.000 1.160 97 D HN -0.317 nan 8.370 nan 0.000 0.534 98 D N 2.055 122.454 120.400 -0.002 0.000 2.309 98 D HA -0.152 4.492 4.640 0.007 0.000 0.212 98 D C 1.734 178.028 176.300 -0.010 0.000 0.968 98 D CA 0.670 54.663 54.000 -0.011 0.000 0.882 98 D CB 0.215 41.005 40.800 -0.017 0.000 0.918 98 D HN 0.543 nan 8.370 nan 0.000 0.503 99 R N 0.398 120.897 120.500 -0.001 0.000 2.310 99 R HA 0.109 4.454 4.340 0.007 0.000 0.202 99 R C 0.608 176.912 176.300 0.007 0.000 0.933 99 R CA -0.032 56.069 56.100 0.001 0.000 1.054 99 R CB -0.131 30.173 30.300 0.006 0.000 0.985 99 R HN -0.008 nan 8.270 nan 0.000 0.489 100 I N 3.236 123.812 120.570 0.009 0.000 2.517 100 I HA -0.002 4.172 4.170 0.007 0.000 0.285 100 I C 0.557 176.680 176.117 0.010 0.000 1.106 100 I CA 0.067 61.374 61.300 0.012 0.000 1.402 100 I CB 1.140 39.148 38.000 0.014 0.000 1.399 100 I HN 0.289 nan 8.210 nan 0.000 0.535 101 T N 2.324 116.885 114.554 0.012 0.000 2.936 101 T HA 0.333 4.687 4.350 0.007 0.000 0.282 101 T C 1.128 175.832 174.700 0.006 0.000 1.003 101 T CA -0.900 61.211 62.100 0.018 0.000 1.005 101 T CB 1.840 70.720 68.868 0.020 0.000 1.097 101 T HN 0.222 nan 8.240 nan 0.000 0.532 102 V N 1.053 120.978 119.914 0.018 0.000 2.343 102 V HA -0.119 4.005 4.120 0.007 0.000 0.247 102 V C 3.014 179.081 176.094 -0.045 0.000 1.051 102 V CA 2.085 64.369 62.300 -0.027 0.000 1.036 102 V CB -0.980 30.831 31.823 -0.020 0.000 0.654 102 V HN 0.923 nan 8.190 nan 0.000 0.451 103 R N -0.332 120.160 120.500 -0.014 0.000 2.081 103 R HA -0.214 4.131 4.340 0.007 0.000 0.235 103 R C 2.431 178.735 176.300 0.007 0.000 1.131 103 R CA 1.893 57.991 56.100 -0.003 0.000 0.960 103 R CB -0.181 30.125 30.300 0.010 0.000 0.856 103 R HN 0.609 nan 8.270 nan 0.000 0.436 104 Q N -0.477 119.327 119.800 0.007 0.000 2.084 104 Q HA -0.135 4.209 4.340 0.007 0.000 0.202 104 Q C 2.168 178.157 176.000 -0.019 0.000 0.978 104 Q CA 1.718 57.532 55.803 0.018 0.000 0.844 104 Q CB 0.016 28.766 28.738 0.021 0.000 0.898 104 Q HN 0.184 nan 8.270 nan 0.000 0.426 105 V N 0.828 120.702 119.914 -0.067 0.000 2.295 105 V HA -0.286 3.838 4.120 0.007 0.000 0.246 105 V C 2.109 178.054 176.094 -0.248 0.000 1.049 105 V CA 1.825 64.035 62.300 -0.151 0.000 1.024 105 V CB -0.396 31.319 31.823 -0.180 0.000 0.648 105 V HN 0.449 nan 8.190 nan 0.000 0.447 106 M N 0.413 119.898 119.600 -0.191 0.000 2.460 106 M HA -0.077 4.407 4.480 0.007 0.000 0.263 106 M C 1.742 178.135 176.300 0.154 0.000 1.071 106 M CA 1.660 56.909 55.300 -0.084 0.000 1.096 106 M CB -0.287 32.315 32.600 0.004 0.000 1.408 106 M HN 0.544 nan 8.290 nan 0.000 0.463 107 S N -2.369 113.384 115.700 0.087 0.000 2.578 107 S HA 0.097 4.571 4.470 0.007 0.000 0.231 107 S C 0.247 174.965 174.600 0.197 0.000 0.994 107 S CA -0.506 57.859 58.200 0.275 0.000 0.956 107 S CB -0.269 63.092 63.200 0.268 0.000 0.870 107 S HN 0.506 nan 8.310 nan 0.000 0.494 108 H N 1.170 120.285 119.070 0.076 0.000 2.839 108 H HA -0.101 4.459 4.556 0.007 0.000 0.298 108 H C 0.156 175.449 175.328 -0.059 0.000 1.224 108 H CA 1.047 57.022 56.048 -0.123 0.000 1.144 108 H CB -1.719 27.771 29.762 -0.453 0.000 1.372 108 H HN 0.608 nan 8.280 nan 0.000 0.408 109 R N 0.045 120.603 120.500 0.096 0.000 2.586 109 R HA 0.129 4.473 4.340 0.007 0.000 0.336 109 R C 1.573 177.906 176.300 0.055 0.000 1.060 109 R CA 0.680 56.838 56.100 0.097 0.000 1.079 109 R CB 0.594 30.973 30.300 0.131 0.000 1.317 109 R HN 0.307 nan 8.270 nan 0.000 0.568 110 S N -0.869 114.850 115.700 0.033 0.000 2.501 110 S HA 0.085 4.559 4.470 0.007 0.000 0.220 110 S C 1.612 176.235 174.600 0.038 0.000 0.997 110 S CA 0.530 58.746 58.200 0.027 0.000 0.919 110 S CB 0.439 63.646 63.200 0.012 0.000 0.778 110 S HN 0.438 nan 8.310 nan 0.000 0.523 111 G N 1.138 109.961 108.800 0.039 0.000 2.184 111 G HA2 -0.245 3.719 3.960 0.007 0.000 0.264 111 G HA3 -0.245 3.719 3.960 0.007 0.000 0.264 111 G C 0.008 174.951 174.900 0.072 0.000 0.975 111 G CA 0.310 45.440 45.100 0.051 0.000 0.642 111 G HN 0.553 nan 8.290 nan 0.000 0.536 112 L N 0.402 121.666 121.223 0.070 0.000 2.455 112 L HA 0.321 4.665 4.340 0.007 0.000 0.272 112 L C 1.093 178.035 176.870 0.121 0.000 1.174 112 L CA -0.920 53.984 54.840 0.106 0.000 0.869 112 L CB 0.323 42.439 42.059 0.096 0.000 1.130 112 L HN 0.260 nan 8.230 nan 0.000 0.474 113 Y N 3.253 123.573 120.300 0.033 0.000 2.497 113 Y HA -0.048 4.507 4.550 0.007 0.000 0.334 113 Y C 0.513 176.396 175.900 -0.028 0.000 1.199 113 Y CA -0.225 57.861 58.100 -0.023 0.000 1.425 113 Y CB 0.529 38.958 38.460 -0.051 0.000 1.291 113 Y HN 0.489 nan 8.280 nan 0.000 0.562 114 D N 5.597 125.534 120.400 -0.771 0.000 2.352 114 D HA -0.044 4.600 4.640 0.007 0.000 0.245 114 D C 0.519 176.340 176.300 -0.799 0.000 1.224 114 D CA -0.142 53.480 54.000 -0.630 0.000 0.879 114 D CB 0.070 40.581 40.800 -0.482 0.000 1.057 114 D HN 0.686 nan 8.370 nan 0.000 0.491 115 Y N 1.606 121.791 120.300 -0.192 0.000 2.315 115 Y HA -0.204 4.350 4.550 0.007 0.000 0.288 115 Y C 2.056 177.890 175.900 -0.110 0.000 1.154 115 Y CA 1.456 59.532 58.100 -0.041 0.000 1.229 115 Y CB -1.250 37.223 38.460 0.022 0.000 0.980 115 Y HN 0.298 nan 8.280 nan 0.000 0.540 116 T N -2.397 111.740 114.554 -0.695 0.000 3.007 116 T HA -0.122 4.232 4.350 0.007 0.000 0.270 116 T C 1.211 175.769 174.700 -0.238 0.000 1.107 116 T CA 1.218 63.089 62.100 -0.382 0.000 1.118 116 T CB -0.884 67.905 68.868 -0.131 0.000 0.889 116 T HN 0.614 nan 8.240 nan 0.000 0.506 117 N N 1.388 119.940 118.700 -0.247 0.000 2.381 117 N HA -0.060 4.684 4.740 0.007 0.000 0.182 117 N C 1.125 176.618 175.510 -0.029 0.000 1.025 117 N CA 1.038 54.012 53.050 -0.127 0.000 0.888 117 N CB -0.074 38.302 38.487 -0.185 0.000 0.965 117 N HN 0.399 nan 8.380 nan 0.000 0.438 118 D N 0.424 120.816 120.400 -0.014 0.000 2.137 118 D HA -0.009 4.635 4.640 0.007 0.000 0.202 118 D C 1.805 178.039 176.300 -0.110 0.000 0.970 118 D CA 0.933 54.955 54.000 0.037 0.000 0.837 118 D CB -0.009 40.889 40.800 0.163 0.000 0.981 118 D HN 0.265 nan 8.370 nan 0.000 0.475 119 M N -0.786 118.614 119.600 -0.332 0.000 2.200 119 M HA -0.014 4.471 4.480 0.007 0.000 0.265 119 M C 0.362 176.254 176.300 -0.680 0.000 1.066 119 M CA 1.016 55.910 55.300 -0.676 0.000 1.127 119 M CB 0.168 31.974 32.600 -1.323 0.000 1.379 119 M HN -0.092 nan 8.290 nan 0.000 0.420 120 F N -0.914 118.991 119.950 -0.075 0.000 2.850 120 F HA 0.448 4.979 4.527 0.007 0.000 0.329 120 F C 1.572 177.348 175.800 -0.040 0.000 1.182 120 F CA -0.685 57.266 58.000 -0.082 0.000 1.270 120 F CB -1.117 37.794 39.000 -0.148 0.000 0.979 120 F HN -0.051 nan 8.300 nan 0.000 0.506 121 A N -0.552 122.312 122.820 0.074 0.000 1.978 121 A HA -0.130 4.194 4.320 0.007 0.000 0.220 121 A C 1.149 178.775 177.584 0.071 0.000 1.170 121 A CA 1.247 53.323 52.037 0.065 0.000 0.636 121 A CB -0.324 18.704 19.000 0.046 0.000 0.810 121 A HN 0.432 nan 8.150 nan 0.000 0.448 122 Q N -1.125 118.724 119.800 0.081 0.000 2.322 122 Q HA 0.366 4.710 4.340 0.007 0.000 0.265 122 Q C 0.295 176.363 176.000 0.113 0.000 0.985 122 Q CA -0.246 55.605 55.803 0.079 0.000 0.849 122 Q CB 1.673 30.449 28.738 0.063 0.000 1.274 122 Q HN 0.298 nan 8.270 nan 0.000 0.449 123 T N 0.854 115.458 114.554 0.084 0.000 2.668 123 T HA -0.120 4.234 4.350 0.007 0.000 0.262 123 T C 1.742 176.507 174.700 0.108 0.000 1.045 123 T CA 1.284 63.425 62.100 0.069 0.000 1.152 123 T CB 0.091 68.959 68.868 -0.000 0.000 0.864 123 T HN 0.326 nan 8.240 nan 0.000 0.419 124 V N 2.177 122.147 119.914 0.094 0.000 2.323 124 V HA -0.051 4.073 4.120 0.007 0.000 0.244 124 V C -0.624 175.576 176.094 0.177 0.000 1.041 124 V CA 1.437 63.825 62.300 0.147 0.000 1.025 124 V CB -1.451 30.431 31.823 0.099 0.000 0.656 124 V HN 0.345 nan 8.190 nan 0.000 0.451 125 P HA -0.131 nan 4.420 nan 0.000 0.216 125 P C 1.710 179.083 177.300 0.121 0.000 1.150 125 P CA 1.885 65.045 63.100 0.101 0.000 0.837 125 P CB -0.294 31.448 31.700 0.071 0.000 0.786 126 G N -1.051 107.856 108.800 0.179 0.000 2.402 126 G HA2 -0.280 3.684 3.960 0.007 0.000 0.216 126 G HA3 -0.280 3.684 3.960 0.007 0.000 0.216 126 G C 1.382 176.485 174.900 0.338 0.000 1.162 126 G CA 0.278 45.516 45.100 0.231 0.000 0.777 126 G HN 0.183 nan 8.290 nan 0.000 0.539 127 F N 1.524 121.592 119.950 0.196 0.000 2.095 127 F HA -0.048 4.483 4.527 0.007 0.000 0.298 127 F C 2.432 178.301 175.800 0.115 0.000 1.104 127 F CA 2.010 60.081 58.000 0.119 0.000 1.232 127 F CB -0.319 38.685 39.000 0.008 0.000 0.987 127 F HN 0.296 nan 8.300 nan 0.000 0.475 128 E N -0.527 119.622 120.200 -0.084 0.000 2.204 128 E HA -0.176 4.178 4.350 0.007 0.000 0.195 128 E C 2.231 178.755 176.600 -0.127 0.000 0.990 128 E CA 1.161 57.452 56.400 -0.181 0.000 0.821 128 E CB -0.116 29.572 29.700 -0.020 0.000 0.750 128 E HN 0.439 nan 8.360 nan 0.000 0.477 129 S N -0.096 115.583 115.700 -0.035 0.000 2.348 129 S HA -0.158 4.316 4.470 0.007 0.000 0.221 129 S C 2.039 176.649 174.600 0.018 0.000 1.033 129 S CA 1.511 59.711 58.200 0.000 0.000 1.010 129 S CB -0.031 63.183 63.200 0.023 0.000 0.891 129 S HN 0.444 nan 8.310 nan 0.000 0.442 130 V N 1.584 121.532 119.914 0.056 0.000 3.471 130 V HA 0.160 4.284 4.120 0.007 0.000 0.258 130 V C 1.959 178.156 176.094 0.171 0.000 1.192 130 V CA 0.697 63.125 62.300 0.214 0.000 1.116 130 V CB -0.710 31.305 31.823 0.321 0.000 0.792 130 V HN 0.481 nan 8.190 nan 0.000 0.459 131 R N 3.199 123.644 120.500 -0.092 0.000 2.120 131 R HA -0.086 4.258 4.340 0.007 0.000 0.234 131 R C 1.394 177.683 176.300 -0.017 0.000 1.123 131 R CA 2.012 58.033 56.100 -0.132 0.000 0.975 131 R CB -0.838 29.030 30.300 -0.720 0.000 0.866 131 R HN 0.704 nan 8.270 nan 0.000 0.446 132 N N 0.590 119.258 118.700 -0.053 0.000 2.234 132 N HA 0.098 4.843 4.740 0.007 0.000 0.227 132 N C -0.762 174.707 175.510 -0.068 0.000 1.151 132 N CA -0.316 52.704 53.050 -0.051 0.000 0.865 132 N CB 0.495 38.940 38.487 -0.069 0.000 1.066 132 N HN 0.144 nan 8.380 nan 0.000 0.515 133 K N 0.214 120.577 120.400 -0.062 0.000 2.118 133 K HA 0.475 4.799 4.320 0.007 0.000 0.267 133 K C -0.758 175.711 176.600 -0.218 0.000 0.991 133 K CA -0.726 55.427 56.287 -0.224 0.000 0.916 133 K CB 2.339 34.588 32.500 -0.418 0.000 1.041 133 K HN -0.166 nan 8.250 nan 0.000 0.455 134 V N 4.092 123.818 119.914 -0.314 0.000 2.384 134 V HA 0.370 4.494 4.120 0.007 0.000 0.287 134 V C -0.876 175.038 176.094 -0.300 0.000 1.020 134 V CA -0.737 61.453 62.300 -0.182 0.000 0.850 134 V CB 0.458 32.206 31.823 -0.125 0.000 0.987 134 V HN 0.528 nan 8.190 nan 0.000 0.436 135 F N 2.256 122.241 119.950 0.058 0.000 2.458 135 F HA 0.588 5.120 4.527 0.007 0.000 0.330 135 F C 0.947 176.729 175.800 -0.031 0.000 1.082 135 F CA -0.492 57.511 58.000 0.005 0.000 0.995 135 F CB 1.976 40.964 39.000 -0.019 0.000 1.170 135 F HN 0.543 nan 8.300 nan 0.000 0.478 136 S N 1.328 117.125 115.700 0.161 0.000 2.614 136 S HA 0.184 4.659 4.470 0.007 0.000 0.265 136 S C 0.797 175.412 174.600 0.024 0.000 1.303 136 S CA -0.477 57.775 58.200 0.087 0.000 1.000 136 S CB 0.416 63.682 63.200 0.110 0.000 0.935 136 S HN 0.610 nan 8.310 nan 0.000 0.551 137 Y N 0.588 120.925 120.300 0.063 0.000 2.114 137 Y HA -0.207 4.346 4.550 0.007 0.000 0.282 137 Y C 3.045 178.940 175.900 -0.008 0.000 1.165 137 Y CA 2.101 60.208 58.100 0.012 0.000 1.148 137 Y CB -0.520 37.944 38.460 0.006 0.000 0.972 137 Y HN 0.735 nan 8.280 nan 0.000 0.504 138 Q N 0.738 120.642 119.800 0.174 0.000 2.135 138 Q HA -0.193 4.152 4.340 0.007 0.000 0.204 138 Q C 1.461 177.494 176.000 0.056 0.000 0.981 138 Q CA 2.049 57.910 55.803 0.097 0.000 0.856 138 Q CB -0.360 28.428 28.738 0.085 0.000 0.902 138 Q HN 0.378 nan 8.270 nan 0.000 0.425 139 D N -0.276 120.164 120.400 0.067 0.000 2.123 139 D HA -0.165 4.479 4.640 0.007 0.000 0.196 139 D C 1.833 178.098 176.300 -0.058 0.000 0.992 139 D CA 1.319 55.357 54.000 0.064 0.000 0.833 139 D CB -0.153 40.769 40.800 0.203 0.000 0.954 139 D HN 0.345 nan 8.370 nan 0.000 0.455 140 L N 0.096 121.206 121.223 -0.188 0.000 2.056 140 L HA -0.084 4.260 4.340 0.007 0.000 0.207 140 L C 2.561 179.236 176.870 -0.325 0.000 1.078 140 L CA 0.433 54.952 54.840 -0.534 0.000 0.749 140 L CB -0.259 41.354 42.059 -0.744 0.000 0.901 140 L HN -0.031 nan 8.230 nan 0.000 0.433 141 I N -0.242 120.269 120.570 -0.098 0.000 2.163 141 I HA -0.306 3.868 4.170 0.007 0.000 0.243 141 I C 2.537 178.675 176.117 0.035 0.000 1.085 141 I CA 1.623 62.930 61.300 0.012 0.000 1.347 141 I CB -0.225 37.802 38.000 0.046 0.000 1.044 141 I HN 0.217 nan 8.210 nan 0.000 0.408 142 T N 0.918 115.485 114.554 0.022 0.000 2.720 142 T HA -0.173 4.181 4.350 0.007 0.000 0.268 142 T C 1.890 176.628 174.700 0.063 0.000 1.037 142 T CA 1.319 63.444 62.100 0.043 0.000 1.144 142 T CB -0.328 68.563 68.868 0.038 0.000 0.864 142 T HN 0.237 nan 8.240 nan 0.000 0.444 143 L N 0.780 122.027 121.223 0.039 0.000 2.042 143 L HA -0.142 4.202 4.340 0.007 0.000 0.210 143 L C 2.878 179.895 176.870 0.245 0.000 1.076 143 L CA 1.338 56.241 54.840 0.105 0.000 0.749 143 L CB -0.684 41.391 42.059 0.026 0.000 0.893 143 L HN 0.295 nan 8.230 nan 0.000 0.432 144 S N 0.233 116.087 115.700 0.257 0.000 2.359 144 S HA -0.156 4.318 4.470 0.007 0.000 0.224 144 S C 1.916 176.699 174.600 0.305 0.000 1.035 144 S CA 1.235 59.663 58.200 0.379 0.000 1.018 144 S CB -0.239 63.157 63.200 0.327 0.000 0.876 144 S HN 0.349 nan 8.310 nan 0.000 0.448 145 L N 0.660 121.996 121.223 0.188 0.000 2.465 145 L HA 0.049 4.394 4.340 0.007 0.000 0.224 145 L C 2.304 179.228 176.870 0.091 0.000 1.145 145 L CA 0.678 55.595 54.840 0.127 0.000 0.834 145 L CB -0.351 41.759 42.059 0.085 0.000 0.944 145 L HN 0.303 nan 8.230 nan 0.000 0.451 146 K N -0.728 119.731 120.400 0.098 0.000 2.281 146 K HA -0.147 4.177 4.320 0.007 0.000 0.203 146 K C 1.507 178.015 176.600 -0.153 0.000 1.046 146 K CA 0.933 57.210 56.287 -0.016 0.000 0.938 146 K CB -0.089 32.395 32.500 -0.026 0.000 0.737 146 K HN 0.477 nan 8.250 nan 0.000 0.458 147 H N -0.488 118.496 119.070 -0.143 0.000 2.551 147 H HA 0.117 4.678 4.556 0.007 0.000 0.271 147 H C 1.197 176.447 175.328 -0.130 0.000 0.984 147 H CA 0.250 56.142 56.048 -0.261 0.000 1.164 147 H CB 0.485 29.813 29.762 -0.724 0.000 1.437 147 H HN 0.332 nan 8.280 nan 0.000 0.550 148 G N 1.291 110.121 108.800 0.049 0.000 2.575 148 G HA2 -0.313 3.651 3.960 0.007 0.000 0.267 148 G HA3 -0.313 3.651 3.960 0.007 0.000 0.267 148 G C 0.095 175.057 174.900 0.104 0.000 1.264 148 G CA 0.371 45.506 45.100 0.058 0.000 0.935 148 G HN 0.425 nan 8.290 nan 0.000 0.568 149 V N -3.398 116.569 119.914 0.088 0.000 2.919 149 V HA 0.861 4.985 4.120 0.007 0.000 0.316 149 V C 1.287 177.442 176.094 0.102 0.000 1.077 149 V CA 0.769 63.132 62.300 0.106 0.000 0.977 149 V CB 1.468 33.337 31.823 0.078 0.000 1.039 149 V HN 1.903 nan 8.190 nan 0.000 0.441 150 T N -1.364 113.257 114.554 0.111 0.000 3.065 150 T HA 0.241 4.595 4.350 0.007 0.000 0.252 150 T C 0.500 175.241 174.700 0.070 0.000 1.099 150 T CA 0.573 62.733 62.100 0.100 0.000 1.063 150 T CB -0.734 68.200 68.868 0.110 0.000 0.948 150 T HN 1.068 nan 8.240 nan 0.000 0.506 151 N N -0.017 118.720 118.700 0.061 0.000 2.961 151 N HA 0.441 5.185 4.740 0.007 0.000 0.245 151 N C -1.191 174.348 175.510 0.048 0.000 1.404 151 N CA -0.831 52.251 53.050 0.052 0.000 0.880 151 N CB 1.360 39.879 38.487 0.052 0.000 1.461 151 N HN 0.160 nan 8.380 nan 0.000 0.510 152 A N 0.357 123.203 122.820 0.044 0.000 2.466 152 A HA 0.378 4.702 4.320 0.007 0.000 0.238 152 A C -2.238 175.371 177.584 0.041 0.000 1.074 152 A CA -0.588 51.472 52.037 0.039 0.000 0.774 152 A CB -0.834 18.188 19.000 0.036 0.000 1.015 152 A HN 0.520 nan 8.150 nan 0.000 0.498 153 P HA 0.259 nan 4.420 nan 0.000 0.263 153 P C 1.014 178.338 177.300 0.040 0.000 1.195 153 P CA 1.762 64.884 63.100 0.035 0.000 0.762 153 P CB 0.620 32.336 31.700 0.028 0.000 0.799 154 G N 3.079 111.907 108.800 0.047 0.000 2.205 154 G HA2 -0.354 3.610 3.960 0.007 0.000 0.261 154 G HA3 -0.354 3.610 3.960 0.007 0.000 0.261 154 G C 1.093 176.034 174.900 0.068 0.000 0.980 154 G CA 0.375 45.510 45.100 0.057 0.000 0.632 154 G HN 0.671 nan 8.290 nan 0.000 0.533 155 A N -0.509 122.349 122.820 0.063 0.000 2.072 155 A HA 0.760 5.084 4.320 0.007 0.000 0.216 155 A C 1.314 178.947 177.584 0.082 0.000 1.156 155 A CA 1.914 53.991 52.037 0.066 0.000 0.701 155 A CB -0.045 18.988 19.000 0.055 0.000 0.816 155 A HN 2.263 nan 8.150 nan 0.000 0.458 156 A N -1.692 121.186 122.820 0.096 0.000 2.547 156 A HA 0.516 4.840 4.320 0.007 0.000 0.297 156 A C -1.167 176.510 177.584 0.155 0.000 1.056 156 A CA -0.526 51.581 52.037 0.118 0.000 0.688 156 A CB 0.352 19.404 19.000 0.086 0.000 1.282 156 A HN 0.566 nan 8.150 nan 0.000 0.400 157 Y N 1.925 122.275 120.300 0.084 0.000 2.402 157 Y HA 0.534 5.088 4.550 0.007 0.000 0.333 157 Y C 0.406 176.351 175.900 0.076 0.000 1.076 157 Y CA 0.704 58.862 58.100 0.097 0.000 1.299 157 Y CB 0.922 39.451 38.460 0.115 0.000 1.197 157 Y HN 0.753 nan 8.280 nan 0.000 0.517 158 S N 7.040 122.400 115.700 -0.566 0.000 2.609 158 S HA 0.187 4.661 4.470 0.007 0.000 0.250 158 S C -1.502 172.765 174.600 -0.555 0.000 1.112 158 S CA -0.607 57.320 58.200 -0.455 0.000 1.102 158 S CB -0.186 62.917 63.200 -0.162 0.000 1.124 158 S HN 0.697 nan 8.310 nan 0.000 0.460 159 Y N 3.962 123.735 120.300 -0.878 0.000 2.717 159 Y HA 0.401 4.955 4.550 0.007 0.000 0.330 159 Y C 0.314 175.920 175.900 -0.490 0.000 1.217 159 Y CA 1.215 58.762 58.100 -0.923 0.000 1.506 159 Y CB 0.558 38.589 38.460 -0.716 0.000 1.268 159 Y HN 0.591 nan 8.280 nan 0.000 0.561 160 S N 5.583 121.010 115.700 -0.456 0.000 2.649 160 S HA 0.239 4.713 4.470 0.007 0.000 0.274 160 S C 0.130 174.735 174.600 0.009 0.000 1.176 160 S CA -0.964 57.176 58.200 -0.100 0.000 0.988 160 S CB 0.588 63.765 63.200 -0.037 0.000 1.071 160 S HN 0.913 nan 8.310 nan 0.000 0.478 161 N N 2.619 121.355 118.700 0.060 0.000 2.205 161 N HA -0.113 4.632 4.740 0.007 0.000 0.186 161 N C 1.377 177.065 175.510 0.298 0.000 1.015 161 N CA 1.845 55.011 53.050 0.194 0.000 0.862 161 N CB -0.264 38.290 38.487 0.111 0.000 0.986 161 N HN 0.691 nan 8.380 nan 0.000 0.429 162 T N 1.120 115.829 114.554 0.259 0.000 2.737 162 T HA -0.123 4.231 4.350 0.007 0.000 0.269 162 T C 1.592 176.420 174.700 0.212 0.000 1.040 162 T CA 1.228 63.541 62.100 0.354 0.000 1.142 162 T CB -0.378 68.657 68.868 0.278 0.000 0.861 162 T HN 0.434 nan 8.240 nan 0.000 0.456 163 N N 0.153 118.949 118.700 0.159 0.000 2.149 163 N HA -0.050 4.695 4.740 0.007 0.000 0.188 163 N C 1.117 176.526 175.510 -0.170 0.000 1.019 163 N CA 1.068 54.111 53.050 -0.011 0.000 0.857 163 N CB -0.200 38.265 38.487 -0.035 0.000 0.997 163 N HN 0.313 nan 8.380 nan 0.000 0.426 164 F N -0.387 119.616 119.950 0.089 0.000 2.765 164 F HA 0.158 4.689 4.527 0.007 0.000 0.302 164 F C 1.686 177.582 175.800 0.160 0.000 1.111 164 F CA -0.087 57.976 58.000 0.106 0.000 1.359 164 F CB 0.160 39.238 39.000 0.130 0.000 1.097 164 F HN -0.149 nan 8.300 nan 0.000 0.577 165 V N -0.890 119.199 119.914 0.292 0.000 2.307 165 V HA -0.233 3.891 4.120 0.007 0.000 0.245 165 V C 2.276 178.444 176.094 0.123 0.000 1.045 165 V CA 1.540 64.032 62.300 0.320 0.000 1.024 165 V CB -0.655 31.350 31.823 0.303 0.000 0.651 165 V HN 0.125 nan 8.190 nan 0.000 0.449 166 V N 0.565 120.492 119.914 0.023 0.000 2.332 166 V HA -0.312 3.813 4.120 0.007 0.000 0.248 166 V C 2.749 178.729 176.094 -0.189 0.000 1.055 166 V CA 2.122 64.370 62.300 -0.087 0.000 1.038 166 V CB -1.289 30.481 31.823 -0.090 0.000 0.651 166 V HN 0.564 nan 8.190 nan 0.000 0.450 167 A N 0.608 123.279 122.820 -0.248 0.000 1.883 167 A HA -0.165 4.159 4.320 0.007 0.000 0.217 167 A C 2.461 179.911 177.584 -0.224 0.000 1.186 167 A CA 2.217 54.085 52.037 -0.282 0.000 0.624 167 A CB -1.379 17.391 19.000 -0.383 0.000 0.822 167 A HN 0.543 nan 8.150 nan 0.000 0.444 168 G N -1.062 107.618 108.800 -0.200 0.000 2.440 168 G HA2 -0.268 3.696 3.960 0.007 0.000 0.218 168 G HA3 -0.268 3.696 3.960 0.007 0.000 0.218 168 G C 1.668 176.146 174.900 -0.705 0.000 1.154 168 G CA 1.259 46.114 45.100 -0.409 0.000 0.767 168 G HN 0.465 nan 8.290 nan 0.000 0.552 169 M N -0.234 118.917 119.600 -0.748 0.000 2.117 169 M HA 0.072 4.556 4.480 0.007 0.000 0.262 169 M C 2.492 178.597 176.300 -0.325 0.000 1.065 169 M CA 1.132 56.101 55.300 -0.552 0.000 1.114 169 M CB -0.143 32.259 32.600 -0.331 0.000 1.361 169 M HN 0.205 nan 8.290 nan 0.000 0.408 170 L N -0.363 120.696 121.223 -0.274 0.000 2.056 170 L HA -0.226 4.118 4.340 0.007 0.000 0.207 170 L C 2.247 178.968 176.870 -0.248 0.000 1.078 170 L CA 1.154 55.855 54.840 -0.232 0.000 0.749 170 L CB -0.547 41.368 42.059 -0.240 0.000 0.901 170 L HN 0.343 nan 8.230 nan 0.000 0.433 171 I N -0.262 120.149 120.570 -0.264 0.000 2.163 171 I HA -0.306 3.869 4.170 0.007 0.000 0.243 171 I C 2.456 178.431 176.117 -0.238 0.000 1.085 171 I CA 1.512 62.663 61.300 -0.248 0.000 1.347 171 I CB -0.298 37.542 38.000 -0.267 0.000 1.044 171 I HN 0.298 nan 8.210 nan 0.000 0.408 172 E N 0.466 120.512 120.200 -0.256 0.000 2.107 172 E HA -0.250 4.104 4.350 0.007 0.000 0.191 172 E C 2.039 178.540 176.600 -0.165 0.000 0.982 172 E CA 0.885 57.167 56.400 -0.196 0.000 0.809 172 E CB -0.021 29.571 29.700 -0.179 0.000 0.756 172 E HN 0.212 nan 8.360 nan 0.000 0.459 173 K N 1.524 121.826 120.400 -0.163 0.000 2.025 173 K HA -0.077 4.247 4.320 0.007 0.000 0.207 173 K C 1.881 178.405 176.600 -0.126 0.000 1.049 173 K CA 1.083 57.299 56.287 -0.117 0.000 0.933 173 K CB -0.270 32.177 32.500 -0.089 0.000 0.714 173 K HN 0.066 nan 8.250 nan 0.000 0.438 174 L N 0.435 121.564 121.223 -0.156 0.000 2.240 174 L HA -0.039 4.306 4.340 0.007 0.000 0.211 174 L C 2.100 178.860 176.870 -0.183 0.000 1.106 174 L CA 1.528 56.275 54.840 -0.156 0.000 0.793 174 L CB -0.591 41.348 42.059 -0.201 0.000 0.927 174 L HN 0.412 nan 8.230 nan 0.000 0.446 175 T N -4.590 109.825 114.554 -0.232 0.000 3.037 175 T HA 0.176 4.530 4.350 0.007 0.000 0.252 175 T C 1.569 175.935 174.700 -0.557 0.000 1.073 175 T CA 0.551 62.441 62.100 -0.349 0.000 1.091 175 T CB 0.520 69.207 68.868 -0.301 0.000 0.935 175 T HN 0.378 nan 8.240 nan 0.000 0.488 176 G N 1.138 109.728 108.800 -0.350 0.000 2.155 176 G HA2 -0.234 3.731 3.960 0.007 0.000 0.257 176 G HA3 -0.234 3.731 3.960 0.007 0.000 0.257 176 G C -0.054 174.721 174.900 -0.207 0.000 0.983 176 G CA 0.630 45.559 45.100 -0.286 0.000 0.676 176 G HN 0.843 nan 8.290 nan 0.000 0.528 177 H N -0.497 118.525 119.070 -0.080 0.000 2.855 177 H HA 0.662 5.223 4.556 0.009 0.000 0.363 177 H C 0.587 175.856 175.328 -0.099 0.000 1.185 177 H CA -0.520 55.480 56.048 -0.080 0.000 1.174 177 H CB 1.536 31.240 29.762 -0.096 0.000 1.857 177 H HN 0.361 nan 8.280 nan 0.000 0.565 178 S N 0.145 115.887 115.700 0.069 0.000 2.593 178 S HA 0.016 4.490 4.470 0.007 0.000 0.269 178 S C 1.612 176.124 174.600 -0.146 0.000 1.334 178 S CA -0.213 57.982 58.200 -0.008 0.000 1.015 178 S CB 1.024 64.246 63.200 0.037 0.000 0.912 178 S HN 0.611 nan 8.310 nan 0.000 0.541 179 V N -0.219 119.543 119.914 -0.253 0.000 2.392 179 V HA -0.075 4.049 4.120 0.007 0.000 0.249 179 V C 2.585 178.208 176.094 -0.785 0.000 1.059 179 V CA 1.840 63.749 62.300 -0.651 0.000 1.051 179 V CB -2.051 29.287 31.823 -0.809 0.000 0.658 179 V HN 1.032 nan 8.190 nan 0.000 0.455 180 A N 0.663 123.270 122.820 -0.354 0.000 1.908 180 A HA -0.187 4.138 4.320 0.007 0.000 0.218 180 A C 2.375 179.878 177.584 -0.135 0.000 1.181 180 A CA 2.767 54.747 52.037 -0.095 0.000 0.627 180 A CB -1.412 17.731 19.000 0.239 0.000 0.818 180 A HN 0.569 nan 8.150 nan 0.000 0.445 181 T N -0.130 114.345 114.554 -0.132 0.000 2.746 181 T HA -0.117 4.238 4.350 0.007 0.000 0.267 181 T C 1.863 176.448 174.700 -0.191 0.000 1.039 181 T CA 1.535 63.551 62.100 -0.141 0.000 1.142 181 T CB -0.222 68.557 68.868 -0.148 0.000 0.866 181 T HN 0.485 nan 8.240 nan 0.000 0.444 182 E N 0.404 120.457 120.200 -0.245 0.000 2.072 182 E HA -0.072 4.282 4.350 0.007 0.000 0.191 182 E C 2.102 178.540 176.600 -0.271 0.000 0.985 182 E CA 1.056 57.315 56.400 -0.234 0.000 0.801 182 E CB -0.425 29.113 29.700 -0.270 0.000 0.750 182 E HN 0.559 nan 8.360 nan 0.000 0.452 183 Y N 1.338 121.381 120.300 -0.427 0.000 2.165 183 Y HA -0.208 4.346 4.550 0.006 0.000 0.286 183 Y C 2.664 177.965 175.900 -0.997 0.000 1.155 183 Y CA 1.295 58.931 58.100 -0.773 0.000 1.164 183 Y CB -0.928 36.848 38.460 -1.140 0.000 0.978 183 Y HN 0.097 nan 8.280 nan 0.000 0.513 184 Q N 0.558 120.030 119.800 -0.547 0.000 2.050 184 Q HA -0.163 4.181 4.340 0.007 0.000 0.202 184 Q C 1.651 177.570 176.000 -0.135 0.000 0.980 184 Q CA 2.207 57.835 55.803 -0.292 0.000 0.840 184 Q CB -0.458 28.240 28.738 -0.067 0.000 0.898 184 Q HN 0.602 nan 8.270 nan 0.000 0.424 185 N N -1.153 117.473 118.700 -0.124 0.000 2.300 185 N HA -0.029 4.715 4.740 0.007 0.000 0.179 185 N C 1.467 176.951 175.510 -0.043 0.000 1.016 185 N CA 0.672 53.682 53.050 -0.066 0.000 0.876 185 N CB 0.077 38.520 38.487 -0.072 0.000 0.979 185 N HN 0.117 nan 8.380 nan 0.000 0.432 186 R N -0.315 120.150 120.500 -0.058 0.000 2.265 186 R HA 0.268 4.612 4.340 0.007 0.000 0.194 186 R C 1.146 177.463 176.300 0.029 0.000 0.931 186 R CA 0.502 56.594 56.100 -0.014 0.000 1.032 186 R CB 0.525 30.817 30.300 -0.013 0.000 0.980 186 R HN 0.250 nan 8.270 nan 0.000 0.497 187 I N -2.106 118.479 120.570 0.026 0.000 3.814 187 I HA 0.043 4.218 4.170 0.007 0.000 0.264 187 I C 0.923 177.195 176.117 0.259 0.000 1.145 187 I CA 0.022 61.418 61.300 0.160 0.000 1.375 187 I CB -0.065 38.084 38.000 0.249 0.000 1.638 187 I HN -0.137 nan 8.210 nan 0.000 0.432 188 F N 1.883 121.862 119.950 0.047 0.000 2.113 188 F HA -0.096 4.434 4.527 0.006 0.000 0.297 188 F C 2.709 178.493 175.800 -0.026 0.000 1.103 188 F CA 1.385 59.372 58.000 -0.023 0.000 1.248 188 F CB -1.783 37.156 39.000 -0.101 0.000 0.999 188 F HN -0.007 nan 8.300 nan 0.000 0.475 189 T N 1.194 115.850 114.554 0.171 0.000 2.732 189 T HA -0.063 4.291 4.350 0.007 0.000 0.261 189 T C -0.343 174.399 174.700 0.069 0.000 1.040 189 T CA 1.447 63.599 62.100 0.086 0.000 1.145 189 T CB -1.271 67.627 68.868 0.050 0.000 0.866 189 T HN 0.070 nan 8.240 nan 0.000 0.427 190 P HA 0.037 nan 4.420 nan 0.000 0.218 190 P C 1.118 178.454 177.300 0.060 0.000 1.148 190 P CA 0.944 64.075 63.100 0.052 0.000 0.822 190 P CB -0.157 31.571 31.700 0.047 0.000 0.784 191 L N -1.845 119.431 121.223 0.088 0.000 2.592 191 L HA 0.158 4.503 4.340 0.007 0.000 0.227 191 L C 0.612 177.520 176.870 0.062 0.000 1.127 191 L CA 0.059 54.949 54.840 0.083 0.000 0.884 191 L CB -0.893 41.243 42.059 0.129 0.000 1.065 191 L HN 0.123 nan 8.230 nan 0.000 0.457 192 N N 1.525 120.256 118.700 0.051 0.000 2.725 192 N HA -0.194 4.550 4.740 0.007 0.000 0.251 192 N C -0.247 175.259 175.510 -0.008 0.000 1.031 192 N CA -0.151 52.912 53.050 0.021 0.000 0.720 192 N CB -0.607 37.892 38.487 0.019 0.000 0.930 192 N HN 0.335 nan 8.380 nan 0.000 0.543 193 L N 2.210 123.417 121.223 -0.027 0.000 2.387 193 L HA 0.099 4.443 4.340 0.007 0.000 0.267 193 L C 2.016 178.729 176.870 -0.262 0.000 1.197 193 L CA 0.045 54.809 54.840 -0.127 0.000 1.070 193 L CB 0.021 41.985 42.059 -0.158 0.000 1.349 193 L HN 0.306 nan 8.230 nan 0.000 0.422 194 T N -4.034 110.412 114.554 -0.181 0.000 3.072 194 T HA -0.075 4.279 4.350 0.007 0.000 0.266 194 T C 0.877 175.426 174.700 -0.253 0.000 1.127 194 T CA 0.541 62.528 62.100 -0.189 0.000 1.107 194 T CB -0.020 68.811 68.868 -0.061 0.000 0.910 194 T HN 0.369 nan 8.240 nan 0.000 0.513 195 D N 1.163 121.404 120.400 -0.265 0.000 2.368 195 D HA 0.157 4.802 4.640 0.007 0.000 0.218 195 D C -0.166 175.888 176.300 -0.410 0.000 1.112 195 D CA 0.142 54.042 54.000 -0.166 0.000 0.834 195 D CB 0.654 41.419 40.800 -0.059 0.000 0.953 195 D HN 0.368 nan 8.370 nan 0.000 0.505 196 T N 0.628 114.624 114.554 -0.931 0.000 2.797 196 T HA 0.551 4.905 4.350 0.007 0.000 0.279 196 T C -0.450 173.326 174.700 -1.539 0.000 0.991 196 T CA -0.365 61.079 62.100 -1.094 0.000 0.979 196 T CB 1.072 69.235 68.868 -1.175 0.000 0.943 196 T HN -0.195 nan 8.240 nan 0.000 0.444 197 F N 1.208 120.772 119.950 -0.643 0.000 2.645 197 F HA 0.536 5.066 4.527 0.004 0.000 0.310 197 F C -1.003 174.779 175.800 -0.030 0.000 1.102 197 F CA -1.286 56.566 58.000 -0.248 0.000 0.952 197 F CB 1.793 40.696 39.000 -0.162 0.000 1.326 197 F HN 0.514 nan 8.300 nan 0.000 0.456 198 Y N 1.785 122.261 120.300 0.292 0.000 2.373 198 Y HA 0.491 5.045 4.550 0.006 0.000 0.327 198 Y C -0.202 175.822 175.900 0.206 0.000 1.036 198 Y CA -0.833 57.407 58.100 0.233 0.000 1.265 198 Y CB 1.492 40.167 38.460 0.359 0.000 1.108 198 Y HN 0.428 nan 8.280 nan 0.000 0.471 199 V N 1.455 121.328 119.914 -0.068 0.000 3.528 199 V HA 0.237 4.361 4.120 0.007 0.000 0.294 199 V C 0.425 176.453 176.094 -0.111 0.000 1.404 199 V CA 0.080 62.360 62.300 -0.033 0.000 1.065 199 V CB -1.081 30.698 31.823 -0.074 0.000 0.904 199 V HN 0.846 nan 8.190 nan 0.000 0.435 200 H N 4.015 122.859 119.070 -0.376 0.000 3.152 200 H HA 0.145 4.705 4.556 0.007 0.000 0.319 200 H C -1.427 173.848 175.328 -0.089 0.000 0.994 200 H CA 0.284 56.164 56.048 -0.279 0.000 1.370 200 H CB 1.130 30.642 29.762 -0.417 0.000 1.322 200 H HN 0.317 nan 8.280 nan 0.000 0.590 201 P HA 0.085 nan 4.420 nan 0.000 0.254 201 P C -0.496 176.638 177.300 -0.277 0.000 1.494 201 P CA -0.242 62.443 63.100 -0.693 0.000 0.961 201 P CB 0.170 31.467 31.700 -0.671 0.000 1.493 202 D N 1.232 121.512 120.400 -0.199 0.000 2.443 202 D HA -0.003 4.641 4.640 0.007 0.000 0.239 202 D C 1.306 177.536 176.300 -0.118 0.000 1.136 202 D CA 0.623 54.542 54.000 -0.135 0.000 0.879 202 D CB 1.162 41.891 40.800 -0.117 0.000 1.195 202 D HN 0.039 nan 8.370 nan 0.000 0.443 203 T N -0.577 113.923 114.554 -0.090 0.000 3.044 203 T HA 0.133 4.487 4.350 0.007 0.000 0.250 203 T C 0.898 175.547 174.700 -0.086 0.000 1.081 203 T CA -0.347 61.716 62.100 -0.062 0.000 1.040 203 T CB -0.004 68.846 68.868 -0.030 0.000 0.962 203 T HN 0.102 nan 8.240 nan 0.000 0.506 204 V N 2.677 122.523 119.914 -0.113 0.000 2.614 204 V HA 0.328 4.452 4.120 0.007 0.000 0.291 204 V C 0.334 176.282 176.094 -0.243 0.000 1.049 204 V CA -0.771 61.441 62.300 -0.148 0.000 1.038 204 V CB 0.815 32.567 31.823 -0.118 0.000 0.980 204 V HN 0.453 nan 8.190 nan 0.000 0.481 205 I N 7.496 127.842 120.570 -0.374 0.000 2.312 205 I HA 0.286 4.460 4.170 0.007 0.000 0.291 205 I C -2.114 173.762 176.117 -0.401 0.000 1.031 205 I CA -1.817 59.191 61.300 -0.486 0.000 1.293 205 I CB 1.267 38.828 38.000 -0.731 0.000 1.403 205 I HN 0.439 nan 8.210 nan 0.000 0.484 206 P HA 0.191 nan 4.420 nan 0.000 0.268 206 P C 0.422 177.588 177.300 -0.223 0.000 1.205 206 P CA 0.514 63.361 63.100 -0.421 0.000 0.771 206 P CB 0.674 31.845 31.700 -0.882 0.000 0.858 207 G N 2.316 111.076 108.800 -0.066 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 -0.556 174.432 174.900 0.146 0.000 1.367 207 G CA -0.625 44.494 45.100 0.031 0.000 0.871 207 G HN 0.594 nan 8.290 nan 0.000 0.560 208 T N 2.559 117.167 114.554 0.090 0.000 2.853 208 T HA 0.517 4.871 4.350 0.007 0.000 0.298 208 T C 0.390 175.160 174.700 0.117 0.000 0.978 208 T CA 1.079 63.204 62.100 0.042 0.000 1.152 208 T CB 0.107 68.990 68.868 0.026 0.000 0.914 208 T HN 0.991 nan 8.240 nan 0.000 0.539 209 H N -0.283 118.824 119.070 0.062 0.000 2.980 209 H HA 0.685 5.245 4.556 0.006 0.000 0.367 209 H C -0.834 174.578 175.328 0.139 0.000 1.206 209 H CA -1.344 54.764 56.048 0.100 0.000 1.126 209 H CB 1.139 30.942 29.762 0.069 0.000 1.838 209 H HN 0.629 nan 8.280 nan 0.000 0.552 210 A N 2.352 125.374 122.820 0.337 0.000 2.440 210 A HA 0.164 4.488 4.320 0.007 0.000 0.251 210 A C 0.033 177.850 177.584 0.388 0.000 1.089 210 A CA -0.480 51.738 52.037 0.302 0.000 0.779 210 A CB -0.368 18.832 19.000 0.333 0.000 1.022 210 A HN 0.678 nan 8.150 nan 0.000 0.492 211 N N 0.573 119.384 118.700 0.185 0.000 2.503 211 N HA 0.471 5.215 4.740 0.007 0.000 0.267 211 N C 0.343 175.604 175.510 -0.414 0.000 1.214 211 N CA 0.729 53.764 53.050 -0.026 0.000 0.959 211 N CB 1.003 39.390 38.487 -0.167 0.000 1.142 211 N HN 0.794 nan 8.380 nan 0.000 0.455 212 G N 0.119 108.461 108.800 -0.764 0.000 2.371 212 G HA2 0.517 4.481 3.960 0.007 0.000 0.326 212 G HA3 0.517 4.481 3.960 0.007 0.000 0.326 212 G C -1.461 172.790 174.900 -1.082 0.000 1.127 212 G CA -0.231 44.140 45.100 -1.216 0.000 0.885 212 G HN 0.415 nan 8.290 nan 0.000 0.477 213 Y N 1.217 121.266 120.300 -0.419 0.000 2.363 213 Y HA 0.327 4.881 4.550 0.007 0.000 0.325 213 Y C -0.099 175.620 175.900 -0.302 0.000 0.984 213 Y CA -0.898 57.034 58.100 -0.279 0.000 1.248 213 Y CB 2.031 40.377 38.460 -0.191 0.000 1.116 213 Y HN 0.464 nan 8.280 nan 0.000 0.470 214 L N 3.775 124.870 121.223 -0.213 0.000 2.319 214 L HA 0.442 4.786 4.340 0.007 0.000 0.280 214 L C 0.161 176.954 176.870 -0.129 0.000 1.099 214 L CA 0.327 55.014 54.840 -0.255 0.000 0.828 214 L CB 0.675 42.500 42.059 -0.391 0.000 1.150 214 L HN 0.563 nan 8.230 nan 0.000 0.442 215 T N 7.862 122.344 114.554 -0.120 0.000 2.832 215 T HA 0.339 4.693 4.350 0.007 0.000 0.296 215 T C -2.367 172.302 174.700 -0.051 0.000 0.968 215 T CA -0.751 61.310 62.100 -0.064 0.000 1.107 215 T CB 0.684 69.523 68.868 -0.048 0.000 0.916 215 T HN 0.532 nan 8.240 nan 0.000 0.517 216 P HA 0.259 nan 4.420 nan 0.000 0.274 216 P C 0.162 177.459 177.300 -0.005 0.000 1.246 216 P CA -0.423 62.671 63.100 -0.010 0.000 0.795 216 P CB 0.933 32.635 31.700 0.003 0.000 1.006 217 D N -0.502 119.901 120.400 0.005 0.000 2.264 217 D HA -0.065 4.580 4.640 0.007 0.000 0.208 217 D C 0.021 176.326 176.300 0.009 0.000 0.966 217 D CA 1.312 55.317 54.000 0.009 0.000 0.864 217 D CB -0.054 40.756 40.800 0.017 0.000 0.933 217 D HN 0.458 nan 8.370 nan 0.000 0.499 218 E N 0.514 120.719 120.200 0.008 0.000 2.223 218 E HA 0.417 4.771 4.350 0.007 0.000 0.282 218 E C -0.213 176.388 176.600 0.002 0.000 1.046 218 E CA -0.268 56.136 56.400 0.007 0.000 0.857 218 E CB 1.082 30.787 29.700 0.008 0.000 1.055 218 E HN 0.046 nan 8.360 nan 0.000 0.409 219 A N 2.910 125.730 122.820 0.001 0.000 2.540 219 A HA 0.407 4.731 4.320 0.007 0.000 0.239 219 A C 1.497 179.079 177.584 -0.004 0.000 1.061 219 A CA 0.583 52.618 52.037 -0.002 0.000 0.758 219 A CB -0.417 18.582 19.000 -0.002 0.000 0.991 219 A HN 0.943 nan 8.150 nan 0.000 0.502 220 G N 1.514 110.309 108.800 -0.009 0.000 2.179 220 G HA2 -0.030 3.934 3.960 0.007 0.000 0.260 220 G HA3 -0.030 3.934 3.960 0.007 0.000 0.260 220 G C 0.950 175.843 174.900 -0.011 0.000 0.977 220 G CA 0.651 45.745 45.100 -0.012 0.000 0.641 220 G HN 2.005 nan 8.290 nan 0.000 0.533 221 G N 0.206 109.001 108.800 -0.008 0.000 2.569 221 G HA2 0.648 4.612 3.960 0.007 0.000 0.249 221 G HA3 0.648 4.612 3.960 0.007 0.000 0.249 221 G C 0.664 175.559 174.900 -0.009 0.000 1.216 221 G CA 0.591 45.688 45.100 -0.005 0.000 0.845 221 G HN 1.598 nan 8.290 nan 0.000 0.568 222 A N 0.893 123.710 122.820 -0.005 0.000 2.511 222 A HA 0.400 4.724 4.320 0.007 0.000 0.242 222 A C 0.715 178.298 177.584 -0.001 0.000 1.069 222 A CA -0.194 51.838 52.037 -0.008 0.000 0.763 222 A CB 0.008 19.009 19.000 0.001 0.000 1.001 222 A HN 0.646 nan 8.150 nan 0.000 0.498 223 L N 2.288 123.505 121.223 -0.010 0.000 2.439 223 L HA 0.254 4.599 4.340 0.007 0.000 0.269 223 L C -0.156 176.755 176.870 0.068 0.000 1.179 223 L CA -0.414 54.435 54.840 0.016 0.000 0.828 223 L CB 0.709 42.765 42.059 -0.004 0.000 1.106 223 L HN 0.416 nan 8.230 nan 0.000 0.467 224 V N 1.472 121.426 119.914 0.067 0.000 2.398 224 V HA 0.121 4.245 4.120 0.007 0.000 0.286 224 V C 0.026 176.151 176.094 0.052 0.000 1.026 224 V CA -0.677 61.664 62.300 0.068 0.000 0.868 224 V CB 1.618 33.466 31.823 0.042 0.000 0.982 224 V HN 0.644 nan 8.190 nan 0.000 0.443 225 D N 3.540 123.987 120.400 0.079 0.000 2.346 225 D HA 0.051 4.696 4.640 0.007 0.000 0.260 225 D C 0.892 177.133 176.300 -0.097 0.000 1.252 225 D CA 0.250 54.193 54.000 -0.095 0.000 0.895 225 D CB 1.317 42.119 40.800 0.003 0.000 1.097 225 D HN 0.672 nan 8.370 nan 0.000 0.489 226 S N 1.237 116.765 115.700 -0.287 0.000 2.602 226 S HA 0.037 4.511 4.470 0.007 0.000 0.240 226 S C 1.451 176.026 174.600 -0.042 0.000 0.992 226 S CA -0.458 57.576 58.200 -0.276 0.000 0.971 226 S CB 0.419 63.059 63.200 -0.933 0.000 0.855 226 S HN 0.354 nan 8.310 nan 0.000 0.481 227 T N 2.741 117.261 114.554 -0.057 0.000 2.684 227 T HA -0.078 4.276 4.350 0.007 0.000 0.267 227 T C 0.453 175.233 174.700 0.133 0.000 1.036 227 T CA 1.349 63.491 62.100 0.071 0.000 1.148 227 T CB -0.251 68.646 68.868 0.048 0.000 0.863 227 T HN 0.583 nan 8.240 nan 0.000 0.436 228 E N 2.168 122.445 120.200 0.128 0.000 2.055 228 E HA 0.386 4.741 4.350 0.007 0.000 0.274 228 E C -0.279 176.409 176.600 0.147 0.000 0.949 228 E CA -0.429 56.025 56.400 0.091 0.000 0.775 228 E CB 0.797 30.529 29.700 0.052 0.000 1.097 228 E HN 0.552 nan 8.360 nan 0.000 0.404 229 Q N 0.018 119.903 119.800 0.143 0.000 2.534 229 Q HA 0.295 4.640 4.340 0.007 0.000 0.290 229 Q C 0.325 176.392 176.000 0.111 0.000 0.991 229 Q CA -0.822 55.085 55.803 0.173 0.000 0.783 229 Q CB 0.868 29.832 28.738 0.377 0.000 1.470 229 Q HN 0.308 nan 8.270 nan 0.000 0.406 230 T N -2.672 111.950 114.554 0.113 0.000 2.985 230 T HA -0.007 4.348 4.350 0.007 0.000 0.266 230 T C 1.133 175.891 174.700 0.097 0.000 1.076 230 T CA 0.891 63.031 62.100 0.066 0.000 1.135 230 T CB -0.487 68.419 68.868 0.062 0.000 0.890 230 T HN 1.027 nan 8.240 nan 0.000 0.480 231 V N 1.011 120.997 119.914 0.120 0.000 3.883 231 V HA -0.270 3.855 4.120 0.007 0.000 0.217 231 V C 1.812 177.750 176.094 -0.260 0.000 0.472 231 V CA 0.837 63.030 62.300 -0.178 0.000 0.955 231 V CB -3.324 28.360 31.823 -0.232 0.000 1.038 231 V HN 0.646 nan 8.190 nan 0.000 1.215 232 S N 0.533 116.306 115.700 0.122 0.000 2.453 232 S HA -0.091 4.383 4.470 0.007 0.000 0.231 232 S C 1.486 176.218 174.600 0.219 0.000 1.005 232 S CA 1.200 59.553 58.200 0.255 0.000 0.949 232 S CB -0.179 63.318 63.200 0.494 0.000 0.774 232 S HN 1.003 nan 8.310 nan 0.000 0.510 233 W N 0.626 122.129 121.300 0.338 0.000 2.611 233 W HA 0.249 4.914 4.660 0.008 0.000 0.251 233 W C 1.275 177.918 176.519 0.206 0.000 1.265 233 W CA 0.715 58.145 57.345 0.143 0.000 1.295 233 W CB -0.763 28.853 29.460 0.260 0.000 1.129 233 W HN 0.394 nan 8.180 nan 0.000 0.630 234 A N -0.117 122.400 122.820 -0.507 0.000 1.975 234 A HA 0.094 4.418 4.320 0.007 0.000 0.197 234 A C 1.423 178.909 177.584 -0.162 0.000 1.537 234 A CA 0.821 52.645 52.037 -0.356 0.000 0.972 234 A CB -0.110 18.377 19.000 -0.856 0.000 1.019 234 A HN 0.184 nan 8.150 nan 0.000 0.488 235 Q N -0.669 118.975 119.800 -0.260 0.000 1.918 235 Q HA -0.319 4.025 4.340 0.007 0.000 0.390 235 Q C 1.433 177.581 176.000 0.248 0.000 0.761 235 Q CA 2.040 57.781 55.803 -0.103 0.000 0.885 235 Q CB -1.495 27.017 28.738 -0.378 0.000 3.219 235 Q HN 0.884 nan 8.270 nan 0.000 0.778 236 S N 0.025 115.940 115.700 0.359 0.000 2.595 236 S HA 0.178 4.652 4.470 0.007 0.000 0.235 236 S C 1.377 176.192 174.600 0.358 0.000 0.974 236 S CA 0.855 59.289 58.200 0.390 0.000 0.942 236 S CB 0.157 63.564 63.200 0.345 0.000 0.766 236 S HN 0.622 nan 8.310 nan 0.000 0.536 237 A N 0.682 123.675 122.820 0.288 0.000 2.220 237 A HA 0.653 4.978 4.320 0.007 0.000 0.211 237 A C 1.674 179.326 177.584 0.112 0.000 1.176 237 A CA 0.448 52.635 52.037 0.250 0.000 0.834 237 A CB -0.120 19.063 19.000 0.304 0.000 0.868 237 A HN 0.755 nan 8.150 nan 0.000 0.488 238 G N -2.471 106.351 108.800 0.036 0.000 3.988 238 G HA2 0.361 4.325 3.960 0.007 0.000 0.195 238 G HA3 0.361 4.325 3.960 0.007 0.000 0.195 238 G C 0.637 175.473 174.900 -0.107 0.000 1.060 238 G CA 0.750 45.816 45.100 -0.057 0.000 0.847 238 G HN 0.720 nan 8.290 nan 0.000 0.515 239 A N 0.409 123.199 122.820 -0.051 0.000 2.387 239 A HA 0.659 4.983 4.320 0.007 0.000 0.234 239 A C 0.771 178.259 177.584 -0.160 0.000 1.253 239 A CA -0.016 51.919 52.037 -0.170 0.000 0.894 239 A CB 0.225 19.025 19.000 -0.335 0.000 0.963 239 A HN 0.271 nan 8.150 nan 0.000 0.508 240 V N 1.033 120.894 119.914 -0.089 0.000 2.843 240 V HA 0.128 4.253 4.120 0.007 0.000 0.305 240 V C 0.154 176.073 176.094 -0.291 0.000 1.065 240 V CA 0.473 62.647 62.300 -0.211 0.000 1.116 240 V CB 1.047 32.554 31.823 -0.525 0.000 0.968 240 V HN 0.407 nan 8.190 nan 0.000 0.487 241 I N 3.654 124.044 120.570 -0.300 0.000 2.412 241 I HA 0.567 4.742 4.170 0.007 0.000 0.296 241 I C 0.262 176.123 176.117 -0.427 0.000 0.987 241 I CA 0.478 61.581 61.300 -0.328 0.000 1.180 241 I CB 1.794 39.687 38.000 -0.178 0.000 1.340 241 I HN 0.727 nan 8.210 nan 0.000 0.455 242 S N 3.015 118.359 115.700 -0.593 0.000 2.929 242 S HA 0.736 5.210 4.470 0.007 0.000 0.311 242 S C -1.175 173.020 174.600 -0.674 0.000 1.213 242 S CA -0.342 57.514 58.200 -0.572 0.000 0.908 242 S CB 1.573 64.465 63.200 -0.513 0.000 1.287 242 S HN 0.732 nan 8.310 nan 0.000 0.594 243 S N -0.358 115.103 115.700 -0.399 0.000 2.627 243 S HA 0.480 4.954 4.470 0.007 0.000 0.283 243 S C 1.031 175.723 174.600 0.152 0.000 1.127 243 S CA 0.274 58.423 58.200 -0.086 0.000 0.863 243 S CB 0.658 63.874 63.200 0.027 0.000 1.121 243 S HN 1.088 nan 8.310 nan 0.000 0.479 244 T N -1.289 113.502 114.554 0.396 0.000 2.720 244 T HA -0.235 4.119 4.350 0.007 0.000 0.268 244 T C 1.681 176.516 174.700 0.224 0.000 1.037 244 T CA 1.729 64.036 62.100 0.345 0.000 1.144 244 T CB -0.821 68.218 68.868 0.286 0.000 0.864 244 T HN 0.713 nan 8.240 nan 0.000 0.444 245 Q N 0.836 120.734 119.800 0.163 0.000 2.084 245 Q HA -0.184 4.160 4.340 0.007 0.000 0.202 245 Q C 1.800 177.868 176.000 0.114 0.000 0.978 245 Q CA 1.994 57.871 55.803 0.124 0.000 0.844 245 Q CB -0.220 28.572 28.738 0.090 0.000 0.898 245 Q HN 0.504 nan 8.270 nan 0.000 0.426 246 D N 0.168 120.614 120.400 0.077 0.000 2.149 246 D HA -0.086 4.558 4.640 0.007 0.000 0.201 246 D C 1.901 178.283 176.300 0.137 0.000 0.972 246 D CA 0.760 54.792 54.000 0.052 0.000 0.835 246 D CB -0.043 40.716 40.800 -0.067 0.000 0.966 246 D HN 0.292 nan 8.370 nan 0.000 0.476 247 L N 0.606 121.940 121.223 0.186 0.000 2.093 247 L HA -0.138 4.206 4.340 0.007 0.000 0.208 247 L C 1.849 178.953 176.870 0.389 0.000 1.085 247 L CA 0.879 55.914 54.840 0.325 0.000 0.755 247 L CB -0.263 42.042 42.059 0.411 0.000 0.904 247 L HN -0.075 nan 8.230 nan 0.000 0.435 248 D N -0.258 120.323 120.400 0.302 0.000 2.104 248 D HA -0.162 4.483 4.640 0.007 0.000 0.194 248 D C 2.170 178.597 176.300 0.212 0.000 0.994 248 D CA 1.706 55.866 54.000 0.266 0.000 0.830 248 D CB -0.236 40.683 40.800 0.199 0.000 0.959 248 D HN 0.189 nan 8.370 nan 0.000 0.452 249 T N 0.467 115.121 114.554 0.167 0.000 2.720 249 T HA -0.165 4.189 4.350 0.007 0.000 0.268 249 T C 1.700 176.463 174.700 0.106 0.000 1.037 249 T CA 0.864 63.037 62.100 0.121 0.000 1.144 249 T CB -0.470 68.460 68.868 0.103 0.000 0.864 249 T HN 0.126 nan 8.240 nan 0.000 0.444 250 F N 1.246 121.162 119.950 -0.057 0.000 2.075 250 F HA -0.039 4.493 4.527 0.007 0.000 0.297 250 F C 1.720 177.339 175.800 -0.301 0.000 1.113 250 F CA 1.142 58.993 58.000 -0.250 0.000 1.218 250 F CB -0.594 38.140 39.000 -0.443 0.000 0.984 250 F HN 0.092 nan 8.300 nan 0.000 0.472 251 F N 0.222 120.083 119.950 -0.147 0.000 2.325 251 F HA -0.090 4.442 4.527 0.008 0.000 0.299 251 F C 2.685 178.392 175.800 -0.156 0.000 1.090 251 F CA 1.335 59.177 58.000 -0.263 0.000 1.392 251 F CB -1.156 37.822 39.000 -0.037 0.000 1.053 251 F HN -0.081 nan 8.300 nan 0.000 0.521 252 S N -0.091 115.666 115.700 0.095 0.000 2.368 252 S HA -0.168 4.306 4.470 0.007 0.000 0.225 252 S C 2.402 176.987 174.600 -0.027 0.000 1.030 252 S CA 1.049 59.287 58.200 0.062 0.000 0.999 252 S CB -0.611 62.638 63.200 0.082 0.000 0.844 252 S HN 0.362 nan 8.310 nan 0.000 0.459 253 A N 1.238 124.004 122.820 -0.090 0.000 1.902 253 A HA -0.049 4.276 4.320 0.007 0.000 0.217 253 A C 2.100 179.572 177.584 -0.187 0.000 1.181 253 A CA 1.329 53.294 52.037 -0.119 0.000 0.623 253 A CB -0.692 18.243 19.000 -0.109 0.000 0.818 253 A HN 0.421 nan 8.150 nan 0.000 0.443 254 L N -0.830 120.189 121.223 -0.340 0.000 1.976 254 L HA -0.144 4.200 4.340 0.007 0.000 0.209 254 L C 2.309 179.082 176.870 -0.162 0.000 1.071 254 L CA 2.178 56.820 54.840 -0.330 0.000 0.746 254 L CB -0.500 41.242 42.059 -0.528 0.000 0.890 254 L HN 0.301 nan 8.230 nan 0.000 0.432 255 M N -0.632 118.911 119.600 -0.096 0.000 2.296 255 M HA -0.032 4.452 4.480 0.007 0.000 0.265 255 M C 2.208 178.472 176.300 -0.061 0.000 1.064 255 M CA 1.453 56.715 55.300 -0.064 0.000 1.109 255 M CB -1.623 30.974 32.600 -0.005 0.000 1.396 255 M HN 0.612 nan 8.290 nan 0.000 0.430 256 S N -0.834 114.837 115.700 -0.048 0.000 2.593 256 S HA 0.326 4.800 4.470 0.007 0.000 0.217 256 S C 1.371 175.944 174.600 -0.045 0.000 0.966 256 S CA 0.412 58.591 58.200 -0.034 0.000 0.914 256 S CB -0.448 62.744 63.200 -0.014 0.000 0.776 256 S HN 0.655 nan 8.310 nan 0.000 0.523 257 G N 1.121 109.882 108.800 -0.065 0.000 2.132 257 G HA2 -0.239 3.726 3.960 0.007 0.000 0.228 257 G HA3 -0.239 3.726 3.960 0.007 0.000 0.228 257 G C 0.414 175.280 174.900 -0.056 0.000 1.000 257 G CA 0.271 45.333 45.100 -0.062 0.000 0.693 257 G HN 0.565 nan 8.290 nan 0.000 0.515 258 Q N -0.998 118.764 119.800 -0.064 0.000 2.392 258 Q HA 0.387 4.732 4.340 0.007 0.000 0.203 258 Q C 2.226 178.196 176.000 -0.050 0.000 0.917 258 Q CA 0.436 56.209 55.803 -0.049 0.000 0.939 258 Q CB 0.312 29.024 28.738 -0.042 0.000 1.063 258 Q HN 0.633 nan 8.270 nan 0.000 0.516 259 L N 0.138 121.318 121.223 -0.072 0.000 2.766 259 L HA 0.355 4.699 4.340 0.007 0.000 0.242 259 L C 0.305 177.148 176.870 -0.046 0.000 1.136 259 L CA -0.063 54.741 54.840 -0.060 0.000 0.933 259 L CB 0.456 42.451 42.059 -0.106 0.000 1.241 259 L HN 0.221 nan 8.230 nan 0.000 0.522 260 M N -3.149 116.421 119.600 -0.049 0.000 3.069 260 M HA 0.351 4.835 4.480 0.007 0.000 0.274 260 M C -0.633 175.641 176.300 -0.043 0.000 1.146 260 M CA -0.772 54.503 55.300 -0.042 0.000 0.807 260 M CB 1.453 34.026 32.600 -0.045 0.000 1.621 260 M HN -0.119 nan 8.290 nan 0.000 0.521 261 S N 0.898 116.575 115.700 -0.039 0.000 2.580 261 S HA 0.515 4.990 4.470 0.007 0.000 0.266 261 S C 1.105 175.678 174.600 -0.045 0.000 1.354 261 S CA 0.033 58.210 58.200 -0.038 0.000 1.008 261 S CB 1.088 64.268 63.200 -0.034 0.000 0.898 261 S HN 1.107 nan 8.310 nan 0.000 0.555 262 A N 2.190 124.984 122.820 -0.043 0.000 1.940 262 A HA 0.107 4.431 4.320 0.007 0.000 0.219 262 A C 2.437 179.989 177.584 -0.053 0.000 1.176 262 A CA 1.901 53.909 52.037 -0.048 0.000 0.631 262 A CB -1.709 17.267 19.000 -0.040 0.000 0.814 262 A HN 1.393 nan 8.150 nan 0.000 0.446 263 A N -1.326 121.466 122.820 -0.046 0.000 1.902 263 A HA -0.185 4.139 4.320 0.007 0.000 0.217 263 A C 2.113 179.663 177.584 -0.057 0.000 1.181 263 A CA 1.998 54.006 52.037 -0.047 0.000 0.623 263 A CB -0.461 18.516 19.000 -0.038 0.000 0.818 263 A HN 0.458 nan 8.150 nan 0.000 0.443 264 Q N -1.124 118.643 119.800 -0.054 0.000 2.172 264 Q HA -0.004 4.340 4.340 0.007 0.000 0.200 264 Q C 1.932 177.887 176.000 -0.075 0.000 0.964 264 Q CA 0.978 56.746 55.803 -0.058 0.000 0.855 264 Q CB -0.486 28.223 28.738 -0.048 0.000 0.918 264 Q HN 0.570 nan 8.270 nan 0.000 0.444 265 L N 0.024 121.199 121.223 -0.080 0.000 2.083 265 L HA -0.065 4.279 4.340 0.007 0.000 0.209 265 L C 1.848 178.639 176.870 -0.132 0.000 1.083 265 L CA 1.928 56.707 54.840 -0.101 0.000 0.752 265 L CB -0.826 41.175 42.059 -0.095 0.000 0.899 265 L HN 0.167 nan 8.230 nan 0.000 0.433 266 A N -1.276 121.474 122.820 -0.117 0.000 1.933 266 A HA -0.195 4.129 4.320 0.007 0.000 0.218 266 A C 2.118 179.601 177.584 -0.169 0.000 1.175 266 A CA 1.445 53.399 52.037 -0.137 0.000 0.628 266 A CB -0.449 18.493 19.000 -0.097 0.000 0.814 266 A HN 0.562 nan 8.150 nan 0.000 0.444 267 Q N -0.898 118.824 119.800 -0.131 0.000 2.084 267 Q HA -0.146 4.198 4.340 0.007 0.000 0.202 267 Q C 2.076 177.971 176.000 -0.176 0.000 0.978 267 Q CA 1.544 57.269 55.803 -0.129 0.000 0.844 267 Q CB -0.559 28.131 28.738 -0.081 0.000 0.898 267 Q HN 0.793 nan 8.270 nan 0.000 0.426 268 M N 0.381 119.880 119.600 -0.168 0.000 2.279 268 M HA -0.178 4.307 4.480 0.007 0.000 0.264 268 M C 0.926 176.983 176.300 -0.405 0.000 1.062 268 M CA 1.419 56.608 55.300 -0.185 0.000 1.099 268 M CB 0.190 32.721 32.600 -0.115 0.000 1.394 268 M HN 0.141 nan 8.290 nan 0.000 0.426 269 Q N -0.122 119.346 119.800 -0.554 0.000 2.204 269 Q HA 0.113 4.458 4.340 0.007 0.000 0.209 269 Q C -0.514 174.693 176.000 -1.321 0.000 0.861 269 Q CA -0.125 55.010 55.803 -1.114 0.000 0.971 269 Q CB 0.405 28.802 28.738 -0.569 0.000 1.095 269 Q HN 0.549 nan 8.270 nan 0.000 0.486 270 Q N 0.608 119.950 119.800 -0.764 0.000 2.344 270 Q HA 0.073 4.417 4.340 0.007 0.000 0.253 270 Q C -1.160 174.597 176.000 -0.404 0.000 1.050 270 Q CA -0.064 55.449 55.803 -0.484 0.000 0.912 270 Q CB 0.347 28.957 28.738 -0.213 0.000 1.258 270 Q HN 0.222 nan 8.270 nan 0.000 0.443 271 W N 2.147 123.482 121.300 0.059 0.000 2.322 271 W HA 0.195 4.859 4.660 0.007 0.000 0.307 271 W C 0.291 176.846 176.519 0.061 0.000 1.220 271 W CA -0.660 56.722 57.345 0.062 0.000 1.210 271 W CB 0.962 30.449 29.460 0.045 0.000 1.223 271 W HN 0.285 nan 8.180 nan 0.000 0.511 272 T N 2.776 117.528 114.554 0.331 0.000 2.806 272 T HA 0.167 4.521 4.350 0.007 0.000 0.290 272 T C 0.300 175.067 174.700 0.112 0.000 0.966 272 T CA -0.506 61.721 62.100 0.212 0.000 1.060 272 T CB 0.647 69.662 68.868 0.245 0.000 0.927 272 T HN 0.226 nan 8.240 nan 0.000 0.485 273 T N 3.302 117.891 114.554 0.058 0.000 2.902 273 T HA 0.113 4.468 4.350 0.007 0.000 0.301 273 T C 1.407 176.007 174.700 -0.166 0.000 1.012 273 T CA -0.369 61.718 62.100 -0.021 0.000 1.151 273 T CB 0.668 69.545 68.868 0.016 0.000 0.946 273 T HN 0.359 nan 8.240 nan 0.000 0.542 274 V N 3.090 122.869 119.914 -0.226 0.000 2.627 274 V HA 0.159 4.283 4.120 0.007 0.000 0.239 274 V C 0.838 176.883 176.094 -0.082 0.000 1.077 274 V CA 0.830 62.950 62.300 -0.301 0.000 1.103 274 V CB -0.242 31.400 31.823 -0.301 0.000 0.802 274 V HN 1.006 nan 8.190 nan 0.000 0.482 275 N N -1.893 116.761 118.700 -0.076 0.000 3.364 275 N HA 0.066 4.810 4.740 0.007 0.000 0.294 275 N C 0.555 176.029 175.510 -0.060 0.000 1.562 275 N CA 0.154 53.178 53.050 -0.044 0.000 0.862 275 N CB 0.657 39.124 38.487 -0.034 0.000 1.691 275 N HN -0.064 nan 8.380 nan 0.000 0.572 276 S N -2.223 113.445 115.700 -0.053 0.000 2.515 276 S HA -0.045 4.429 4.470 0.007 0.000 0.231 276 S C 0.789 175.335 174.600 -0.089 0.000 0.987 276 S CA 1.311 59.475 58.200 -0.059 0.000 0.936 276 S CB -1.123 62.050 63.200 -0.046 0.000 0.766 276 S HN 0.908 nan 8.310 nan 0.000 0.528 277 T N -2.065 112.423 114.554 -0.111 0.000 3.200 277 T HA 0.421 4.776 4.350 0.007 0.000 0.284 277 T C -0.112 174.467 174.700 -0.202 0.000 1.009 277 T CA -0.611 61.397 62.100 -0.153 0.000 0.907 277 T CB 0.046 68.824 68.868 -0.149 0.000 1.120 277 T HN 0.380 nan 8.240 nan 0.000 0.534 278 Q N -0.164 119.525 119.800 -0.186 0.000 2.377 278 Q HA 0.653 4.997 4.340 0.007 0.000 0.279 278 Q C -0.967 174.909 176.000 -0.206 0.000 1.049 278 Q CA -1.207 54.464 55.803 -0.219 0.000 0.825 278 Q CB 2.548 31.193 28.738 -0.154 0.000 1.401 278 Q HN 0.434 nan 8.270 nan 0.000 0.404 279 G N 0.362 109.005 108.800 -0.262 0.000 2.658 279 G HA2 0.626 4.591 3.960 0.007 0.000 0.292 279 G HA3 0.626 4.591 3.960 0.007 0.000 0.292 279 G C -2.234 172.723 174.900 0.094 0.000 1.320 279 G CA -0.333 44.702 45.100 -0.107 0.000 0.933 279 G HN 0.455 nan 8.290 nan 0.000 0.476 280 Y N 0.012 120.439 120.300 0.211 0.000 2.361 280 Y HA 0.558 5.112 4.550 0.007 0.000 0.337 280 Y C 0.710 176.917 175.900 0.512 0.000 0.965 280 Y CA 0.026 58.352 58.100 0.376 0.000 1.091 280 Y CB 2.074 40.705 38.460 0.286 0.000 1.182 280 Y HN 0.786 nan 8.280 nan 0.000 0.450 281 G N 3.894 112.884 108.800 0.316 0.000 3.380 281 G HA2 0.294 4.258 3.960 0.007 0.000 0.188 281 G HA3 0.294 4.258 3.960 0.007 0.000 0.188 281 G C -0.950 174.042 174.900 0.153 0.000 1.892 281 G CA -0.650 44.450 45.100 -0.001 0.000 0.912 281 G HN 0.504 nan 8.290 nan 0.000 0.609 282 L N 1.074 122.330 121.223 0.055 0.000 2.324 282 L HA 0.499 4.843 4.340 0.007 0.000 0.274 282 L C 0.943 177.963 176.870 0.251 0.000 1.012 282 L CA -0.000 54.958 54.840 0.197 0.000 0.859 282 L CB 1.209 43.327 42.059 0.098 0.000 1.224 282 L HN 0.839 nan 8.230 nan 0.000 0.429 283 G N 2.895 111.965 108.800 0.449 0.000 2.273 283 G HA2 -0.266 3.698 3.960 0.007 0.000 0.280 283 G HA3 -0.266 3.698 3.960 0.007 0.000 0.280 283 G C -0.761 174.225 174.900 0.144 0.000 1.047 283 G CA 0.282 45.552 45.100 0.284 0.000 0.869 283 G HN 0.444 nan 8.290 nan 0.000 0.502 284 L N -1.118 119.987 121.223 -0.197 0.000 2.513 284 L HA 0.708 5.052 4.340 0.007 0.000 0.261 284 L C -0.236 176.456 176.870 -0.296 0.000 0.945 284 L CA -0.981 53.841 54.840 -0.029 0.000 0.848 284 L CB 1.543 43.687 42.059 0.141 0.000 1.334 284 L HN 0.232 nan 8.230 nan 0.000 0.407 285 R N 3.099 123.494 120.500 -0.176 0.000 2.604 285 R HA 0.644 4.988 4.340 0.007 0.000 0.287 285 R C -0.816 175.446 176.300 -0.063 0.000 0.970 285 R CA -0.953 55.074 56.100 -0.122 0.000 0.946 285 R CB 2.093 32.344 30.300 -0.081 0.000 1.127 285 R HN 0.530 nan 8.270 nan 0.000 0.473 286 R N 2.097 122.366 120.500 -0.386 0.000 2.494 286 R HA 0.361 4.706 4.340 0.007 0.000 0.305 286 R C -0.845 175.139 176.300 -0.527 0.000 0.959 286 R CA -0.611 55.052 56.100 -0.729 0.000 0.864 286 R CB 1.185 30.578 30.300 -1.511 0.000 1.159 286 R HN 0.564 nan 8.270 nan 0.000 0.446 287 R N 2.537 122.694 120.500 -0.572 0.000 2.534 287 R HA 0.283 4.627 4.340 0.007 0.000 0.301 287 R C -1.288 174.691 176.300 -0.534 0.000 0.961 287 R CA -0.917 54.867 56.100 -0.525 0.000 0.871 287 R CB 1.821 31.736 30.300 -0.642 0.000 1.170 287 R HN 0.519 nan 8.270 nan 0.000 0.446 288 D N 3.935 124.095 120.400 -0.401 0.000 2.329 288 D HA 0.252 4.896 4.640 0.007 0.000 0.232 288 D C 0.087 176.222 176.300 -0.275 0.000 1.088 288 D CA -0.222 53.577 54.000 -0.334 0.000 0.835 288 D CB 1.350 41.993 40.800 -0.262 0.000 1.078 288 D HN 0.200 nan 8.370 nan 0.000 0.495 289 L N 0.922 121.986 121.223 -0.266 0.000 2.416 289 L HA 0.200 4.544 4.340 0.007 0.000 0.262 289 L C 1.964 178.747 176.870 -0.145 0.000 1.093 289 L CA -0.617 54.099 54.840 -0.208 0.000 0.801 289 L CB 1.037 42.974 42.059 -0.203 0.000 1.191 289 L HN 0.359 nan 8.230 nan 0.000 0.459 290 S N -0.620 115.010 115.700 -0.116 0.000 2.419 290 S HA -0.171 4.303 4.470 0.007 0.000 0.233 290 S C 1.459 176.016 174.600 -0.072 0.000 1.016 290 S CA 0.938 59.084 58.200 -0.089 0.000 0.974 290 S CB -0.770 62.385 63.200 -0.076 0.000 0.786 290 S HN 0.861 nan 8.310 nan 0.000 0.492 291 c N 0.499 119.059 118.600 -0.066 0.000 2.625 291 c HA 0.761 5.335 4.570 0.007 0.000 0.285 291 c C 1.806 175.866 174.090 -0.050 0.000 1.279 291 c CA -0.676 55.624 56.329 -0.047 0.000 1.698 291 c CB -1.363 41.129 42.510 -0.031 0.000 1.821 291 c HN 1.005 nan 8.230 nan 0.000 0.600 292 G N 1.119 109.877 108.800 -0.071 0.000 2.136 292 G HA2 -0.214 3.750 3.960 0.007 0.000 0.242 292 G HA3 -0.214 3.750 3.960 0.007 0.000 0.242 292 G C -0.235 174.616 174.900 -0.081 0.000 0.989 292 G CA 0.288 45.345 45.100 -0.072 0.000 0.682 292 G HN 0.712 nan 8.290 nan 0.000 0.522 293 I N 1.395 121.902 120.570 -0.105 0.000 2.353 293 I HA 0.423 4.597 4.170 0.007 0.000 0.293 293 I C 0.475 176.448 176.117 -0.240 0.000 0.992 293 I CA -0.492 60.731 61.300 -0.130 0.000 1.268 293 I CB 1.727 39.666 38.000 -0.102 0.000 1.387 293 I HN 0.075 nan 8.210 nan 0.000 0.478 294 S N 5.184 120.719 115.700 -0.274 0.000 2.565 294 S HA 0.664 5.139 4.470 0.007 0.000 0.290 294 S C -0.316 173.861 174.600 -0.705 0.000 1.150 294 S CA -0.702 57.200 58.200 -0.496 0.000 1.058 294 S CB 1.986 64.889 63.200 -0.494 0.000 1.032 294 S HN 0.474 nan 8.310 nan 0.000 0.510 295 V N 0.487 119.831 119.914 -0.949 0.000 3.074 295 V HA 0.787 4.911 4.120 0.007 0.000 0.314 295 V C -2.003 173.612 176.094 -0.799 0.000 1.117 295 V CA -0.934 60.856 62.300 -0.850 0.000 1.014 295 V CB 1.239 32.517 31.823 -0.909 0.000 1.057 295 V HN 0.823 nan 8.190 nan 0.000 0.438 296 Y N 1.217 121.564 120.300 0.078 0.000 2.421 296 Y HA 0.941 5.495 4.550 0.007 0.000 0.339 296 Y C 0.644 176.442 175.900 -0.169 0.000 0.996 296 Y CA 0.268 58.413 58.100 0.074 0.000 1.046 296 Y CB 2.335 40.845 38.460 0.084 0.000 1.226 296 Y HN 1.309 nan 8.280 nan 0.000 0.445 297 G N 0.901 109.461 108.800 -0.400 0.000 2.564 297 G HA2 0.232 4.197 3.960 0.007 0.000 0.139 297 G HA3 0.232 4.197 3.960 0.007 0.000 0.139 297 G C -2.032 172.243 174.900 -1.042 0.000 1.147 297 G CA -0.571 43.724 45.100 -1.343 0.000 1.031 297 G HN 0.656 nan 8.290 nan 0.000 0.482 298 H N -0.285 117.940 119.070 -1.408 0.000 3.037 298 H HA 0.611 5.171 4.556 0.007 0.000 0.336 298 H C -0.553 174.574 175.328 -0.336 0.000 1.323 298 H CA 0.509 56.257 56.048 -0.500 0.000 1.159 298 H CB 1.822 31.562 29.762 -0.036 0.000 1.882 298 H HN 0.921 nan 8.280 nan 0.000 0.535 299 T N 0.056 114.679 114.554 0.115 0.000 2.944 299 T HA 0.720 5.074 4.350 0.007 0.000 0.284 299 T C 0.406 175.245 174.700 0.233 0.000 1.010 299 T CA -0.659 61.482 62.100 0.067 0.000 1.025 299 T CB 2.038 70.820 68.868 -0.143 0.000 1.079 299 T HN 0.646 nan 8.240 nan 0.000 0.516 300 G N -0.055 108.816 108.800 0.119 0.000 2.682 300 G HA2 0.577 4.541 3.960 0.007 0.000 0.300 300 G HA3 0.577 4.541 3.960 0.007 0.000 0.300 300 G C -1.216 173.801 174.900 0.196 0.000 1.391 300 G CA -0.778 44.430 45.100 0.181 0.000 0.990 300 G HN 0.797 nan 8.290 nan 0.000 0.501 301 T N 0.805 115.483 114.554 0.206 0.000 2.890 301 T HA 0.594 4.949 4.350 0.007 0.000 0.295 301 T C -0.956 173.856 174.700 0.186 0.000 0.993 301 T CA -0.437 61.795 62.100 0.220 0.000 0.979 301 T CB 1.462 70.466 68.868 0.225 0.000 0.967 301 T HN 0.746 nan 8.240 nan 0.000 0.441 302 V N 3.332 123.348 119.914 0.169 0.000 3.078 302 V HA 0.537 4.661 4.120 0.007 0.000 0.311 302 V C -1.200 174.955 176.094 0.102 0.000 1.138 302 V CA -1.068 61.368 62.300 0.227 0.000 1.007 302 V CB 2.416 34.393 31.823 0.257 0.000 1.045 302 V HN 0.814 nan 8.190 nan 0.000 0.432 303 Q N 2.641 122.461 119.800 0.032 0.000 2.247 303 Q HA 0.457 4.801 4.340 0.007 0.000 0.288 303 Q C 1.043 176.868 176.000 -0.291 0.000 1.079 303 Q CA 1.547 57.191 55.803 -0.265 0.000 0.932 303 Q CB 0.487 28.885 28.738 -0.566 0.000 1.133 303 Q HN 1.535 nan 8.270 nan 0.000 0.377 304 G N 1.872 110.419 108.800 -0.421 0.000 2.176 304 G HA2 -0.285 3.680 3.960 0.007 0.000 0.253 304 G HA3 -0.285 3.680 3.960 0.007 0.000 0.253 304 G C -0.646 173.827 174.900 -0.713 0.000 0.979 304 G CA -0.209 44.541 45.100 -0.584 0.000 0.641 304 G HN 0.526 nan 8.290 nan 0.000 0.530 305 Y N -1.063 119.101 120.300 -0.227 0.000 2.396 305 Y HA 0.625 5.180 4.550 0.007 0.000 0.332 305 Y C -0.653 175.186 175.900 -0.102 0.000 1.034 305 Y CA -1.327 56.706 58.100 -0.111 0.000 1.057 305 Y CB 1.434 39.914 38.460 0.034 0.000 1.220 305 Y HN 0.081 nan 8.280 nan 0.000 0.440 306 Y N 1.660 122.051 120.300 0.151 0.000 2.335 306 Y HA 0.593 5.147 4.550 0.007 0.000 0.338 306 Y C 0.091 176.057 175.900 0.109 0.000 0.977 306 Y CA -1.258 56.903 58.100 0.102 0.000 1.114 306 Y CB 2.129 40.645 38.460 0.093 0.000 1.182 306 Y HN 0.469 nan 8.280 nan 0.000 0.463 307 T N 3.960 118.670 114.554 0.260 0.000 2.841 307 T HA 0.520 4.874 4.350 0.007 0.000 0.283 307 T C -1.432 173.334 174.700 0.110 0.000 1.000 307 T CA -0.717 61.525 62.100 0.236 0.000 0.977 307 T CB 0.674 69.745 68.868 0.338 0.000 0.979 307 T HN 0.241 nan 8.240 nan 0.000 0.446 308 Y N 1.017 121.462 120.300 0.243 0.000 2.376 308 Y HA 0.636 5.190 4.550 0.007 0.000 0.340 308 Y C 0.025 176.104 175.900 0.299 0.000 0.965 308 Y CA -1.014 57.278 58.100 0.320 0.000 1.078 308 Y CB 1.894 40.531 38.460 0.295 0.000 1.193 308 Y HN 0.805 nan 8.280 nan 0.000 0.452 309 A N 4.514 127.480 122.820 0.244 0.000 2.446 309 A HA 0.813 5.137 4.320 0.007 0.000 0.282 309 A C -1.792 175.448 177.584 -0.572 0.000 1.102 309 A CA -0.455 51.621 52.037 0.065 0.000 0.737 309 A CB 0.184 19.317 19.000 0.220 0.000 1.212 309 A HN 0.562 nan 8.150 nan 0.000 0.434 310 F N 0.901 120.832 119.950 -0.032 0.000 2.601 310 F HA 0.790 5.322 4.527 0.008 0.000 0.309 310 F C 0.363 176.252 175.800 0.148 0.000 1.089 310 F CA -0.212 57.729 58.000 -0.099 0.000 0.940 310 F CB 2.556 41.513 39.000 -0.071 0.000 1.273 310 F HN 0.786 nan 8.300 nan 0.000 0.450 311 A N 0.751 123.735 122.820 0.272 0.000 2.469 311 A HA 0.787 5.111 4.320 0.007 0.000 0.299 311 A C -0.530 177.220 177.584 0.276 0.000 1.098 311 A CA -0.583 51.674 52.037 0.366 0.000 0.737 311 A CB 1.181 20.357 19.000 0.293 0.000 1.312 311 A HN 0.836 nan 8.150 nan 0.000 0.414 312 S N 0.294 116.188 115.700 0.324 0.000 2.596 312 S HA 0.197 4.671 4.470 0.007 0.000 0.260 312 S C 1.006 175.759 174.600 0.255 0.000 1.336 312 S CA 0.396 58.737 58.200 0.235 0.000 0.993 312 S CB 0.604 63.965 63.200 0.269 0.000 0.923 312 S HN 0.803 nan 8.310 nan 0.000 0.567 313 K N 1.034 121.577 120.400 0.238 0.000 2.103 313 K HA -0.166 4.158 4.320 0.007 0.000 0.207 313 K C 1.127 177.706 176.600 -0.035 0.000 1.048 313 K CA 2.072 58.358 56.287 -0.002 0.000 0.930 313 K CB -0.544 31.973 32.500 0.027 0.000 0.716 313 K HN 0.852 nan 8.250 nan 0.000 0.444 314 D N -2.086 118.337 120.400 0.038 0.000 2.340 314 D HA 0.130 4.775 4.640 0.007 0.000 0.217 314 D C 1.012 177.337 176.300 0.042 0.000 1.081 314 D CA 0.568 54.582 54.000 0.023 0.000 0.842 314 D CB 0.013 40.832 40.800 0.031 0.000 0.934 314 D HN 0.292 nan 8.370 nan 0.000 0.511 315 G N 0.888 109.735 108.800 0.078 0.000 2.184 315 G HA2 -0.413 3.552 3.960 0.007 0.000 0.264 315 G HA3 -0.413 3.552 3.960 0.007 0.000 0.264 315 G C 1.123 176.088 174.900 0.109 0.000 0.975 315 G CA 0.596 45.754 45.100 0.096 0.000 0.642 315 G HN 0.453 nan 8.290 nan 0.000 0.536 316 K N -0.493 119.971 120.400 0.107 0.000 2.296 316 K HA 0.045 4.369 4.320 0.007 0.000 0.200 316 K C 1.404 178.068 176.600 0.108 0.000 1.048 316 K CA 0.625 56.968 56.287 0.093 0.000 0.966 316 K CB 0.234 32.780 32.500 0.076 0.000 0.754 316 K HN 0.411 nan 8.250 nan 0.000 0.466 317 R N 1.150 121.746 120.500 0.161 0.000 2.534 317 R HA 0.164 4.508 4.340 0.007 0.000 0.301 317 R C -1.306 175.132 176.300 0.229 0.000 0.961 317 R CA -0.312 55.868 56.100 0.132 0.000 0.871 317 R CB 1.570 31.915 30.300 0.076 0.000 1.170 317 R HN -0.027 nan 8.270 nan 0.000 0.446 318 S N 2.125 117.911 115.700 0.143 0.000 2.569 318 S HA 0.672 5.146 4.470 0.007 0.000 0.280 318 S C -0.683 173.993 174.600 0.127 0.000 1.111 318 S CA -0.745 57.596 58.200 0.236 0.000 0.887 318 S CB 2.007 65.353 63.200 0.242 0.000 1.095 318 S HN 0.527 nan 8.310 nan 0.000 0.476 319 V N -1.110 118.935 119.914 0.217 0.000 2.686 319 V HA 0.891 5.015 4.120 0.007 0.000 0.306 319 V C -0.916 175.332 176.094 0.257 0.000 1.065 319 V CA -0.378 62.012 62.300 0.149 0.000 0.894 319 V CB 1.372 33.217 31.823 0.035 0.000 1.004 319 V HN 0.969 nan 8.190 nan 0.000 0.424 320 T N 4.165 118.858 114.554 0.231 0.000 2.841 320 T HA 0.876 5.230 4.350 0.007 0.000 0.285 320 T C -0.180 174.653 174.700 0.221 0.000 0.991 320 T CA 0.066 62.337 62.100 0.285 0.000 0.966 320 T CB 1.504 70.576 68.868 0.340 0.000 0.962 320 T HN 1.507 nan 8.240 nan 0.000 0.438 321 A N 3.532 126.493 122.820 0.235 0.000 2.401 321 A HA 0.915 5.240 4.320 0.007 0.000 0.310 321 A C -1.406 176.249 177.584 0.118 0.000 1.075 321 A CA -0.750 51.378 52.037 0.152 0.000 0.746 321 A CB 1.385 20.464 19.000 0.131 0.000 1.277 321 A HN 0.708 nan 8.150 nan 0.000 0.425 322 L N 1.612 122.824 121.223 -0.018 0.000 2.464 322 L HA 0.824 5.168 4.340 0.007 0.000 0.266 322 L C -0.833 176.022 176.870 -0.025 0.000 0.965 322 L CA -0.240 54.505 54.840 -0.158 0.000 0.833 322 L CB 1.562 43.198 42.059 -0.705 0.000 1.296 322 L HN 1.058 nan 8.230 nan 0.000 0.405 323 A N 3.424 126.289 122.820 0.075 0.000 2.343 323 A HA 0.568 4.892 4.320 0.007 0.000 0.316 323 A C -0.181 177.437 177.584 0.056 0.000 1.104 323 A CA -0.687 51.404 52.037 0.090 0.000 0.768 323 A CB 0.795 19.895 19.000 0.166 0.000 1.213 323 A HN 0.737 nan 8.150 nan 0.000 0.456 324 N N 1.847 120.555 118.700 0.012 0.000 3.052 324 N HA 0.150 4.894 4.740 0.007 0.000 0.302 324 N C -0.306 175.122 175.510 -0.137 0.000 1.332 324 N CA 0.124 53.113 53.050 -0.101 0.000 1.129 324 N CB 0.518 38.976 38.487 -0.049 0.000 1.436 324 N HN 0.422 nan 8.380 nan 0.000 0.536 325 T N -1.139 113.324 114.554 -0.153 0.000 2.865 325 T HA 0.710 5.065 4.350 0.007 0.000 0.294 325 T C -1.094 173.286 174.700 -0.534 0.000 1.119 325 T CA -0.426 61.535 62.100 -0.231 0.000 1.007 325 T CB 1.291 70.106 68.868 -0.088 0.000 1.225 325 T HN 0.449 nan 8.240 nan 0.000 0.515 326 S N 1.349 116.707 115.700 -0.570 0.000 2.705 326 S HA 0.568 5.042 4.470 0.007 0.000 0.280 326 S C -0.197 174.184 174.600 -0.364 0.000 1.174 326 S CA -0.334 57.312 58.200 -0.924 0.000 0.823 326 S CB 0.991 63.690 63.200 -0.835 0.000 1.162 326 S HN 1.067 nan 8.310 nan 0.000 0.487 327 N N 0.632 119.229 118.700 -0.173 0.000 2.740 327 N HA -0.194 4.550 4.740 0.007 0.000 0.248 327 N C -1.013 174.532 175.510 0.058 0.000 1.062 327 N CA 1.016 54.061 53.050 -0.009 0.000 0.704 327 N CB -1.546 36.898 38.487 -0.072 0.000 0.968 327 N HN 0.757 nan 8.380 nan 0.000 0.547 328 N N -0.124 118.696 118.700 0.200 0.000 2.640 328 N HA 0.194 4.938 4.740 0.007 0.000 0.262 328 N C 0.872 176.502 175.510 0.201 0.000 1.174 328 N CA 0.076 53.230 53.050 0.172 0.000 0.791 328 N CB 0.726 39.297 38.487 0.140 0.000 1.279 328 N HN 0.112 nan 8.380 nan 0.000 0.535 329 V N 1.324 121.295 119.914 0.095 0.000 2.667 329 V HA -0.017 4.107 4.120 0.007 0.000 0.252 329 V C 1.512 177.598 176.094 -0.013 0.000 1.065 329 V CA 1.244 63.557 62.300 0.020 0.000 1.083 329 V CB -0.319 31.506 31.823 0.003 0.000 0.692 329 V HN 0.350 nan 8.190 nan 0.000 0.468 330 N N 1.198 119.904 118.700 0.009 0.000 2.120 330 N HA -0.105 4.639 4.740 0.007 0.000 0.188 330 N C 1.843 177.348 175.510 -0.010 0.000 1.024 330 N CA 1.876 54.922 53.050 -0.008 0.000 0.852 330 N CB -0.640 37.845 38.487 -0.003 0.000 1.003 330 N HN 0.503 nan 8.380 nan 0.000 0.424 331 V N 1.552 121.487 119.914 0.035 0.000 2.343 331 V HA -0.177 3.947 4.120 0.007 0.000 0.247 331 V C 2.402 178.479 176.094 -0.028 0.000 1.051 331 V CA 1.005 63.339 62.300 0.057 0.000 1.036 331 V CB -0.561 31.367 31.823 0.176 0.000 0.654 331 V HN 0.188 nan 8.190 nan 0.000 0.451 332 L N 1.031 122.125 121.223 -0.216 0.000 2.012 332 L HA -0.189 4.155 4.340 0.007 0.000 0.210 332 L C 2.228 179.015 176.870 -0.139 0.000 1.073 332 L CA 2.120 56.667 54.840 -0.488 0.000 0.748 332 L CB -0.986 40.586 42.059 -0.812 0.000 0.891 332 L HN 0.327 nan 8.230 nan 0.000 0.431 333 N N -0.998 117.636 118.700 -0.111 0.000 2.120 333 N HA -0.150 4.594 4.740 0.007 0.000 0.188 333 N C 1.757 177.207 175.510 -0.099 0.000 1.024 333 N CA 1.888 54.890 53.050 -0.080 0.000 0.852 333 N CB -0.772 37.675 38.487 -0.067 0.000 1.003 333 N HN 0.416 nan 8.380 nan 0.000 0.424 334 T N 1.758 116.262 114.554 -0.083 0.000 2.746 334 T HA -0.041 4.314 4.350 0.007 0.000 0.267 334 T C 1.861 176.479 174.700 -0.136 0.000 1.039 334 T CA 0.906 62.954 62.100 -0.088 0.000 1.142 334 T CB -0.069 68.769 68.868 -0.051 0.000 0.866 334 T HN 0.119 nan 8.240 nan 0.000 0.444 335 M N 1.080 120.601 119.600 -0.132 0.000 2.279 335 M HA 0.091 4.575 4.480 0.007 0.000 0.264 335 M C 2.716 178.641 176.300 -0.626 0.000 1.062 335 M CA 0.801 55.975 55.300 -0.209 0.000 1.099 335 M CB -1.455 31.153 32.600 0.013 0.000 1.394 335 M HN 0.293 nan 8.290 nan 0.000 0.426 336 A N 0.322 122.689 122.820 -0.754 0.000 2.024 336 A HA -0.170 4.154 4.320 0.007 0.000 0.220 336 A C 2.258 179.543 177.584 -0.499 0.000 1.164 336 A CA 1.343 52.821 52.037 -0.931 0.000 0.643 336 A CB -0.633 18.119 19.000 -0.413 0.000 0.806 336 A HN 0.497 nan 8.150 nan 0.000 0.451 337 R N -0.322 119.989 120.500 -0.315 0.000 2.237 337 R HA -0.078 4.266 4.340 0.007 0.000 0.219 337 R C 2.207 178.402 176.300 -0.176 0.000 1.080 337 R CA 1.461 57.441 56.100 -0.200 0.000 0.995 337 R CB -0.661 29.557 30.300 -0.137 0.000 0.875 337 R HN 0.778 nan 8.270 nan 0.000 0.462 338 T N -0.674 113.753 114.554 -0.212 0.000 2.881 338 T HA -0.092 4.262 4.350 0.007 0.000 0.270 338 T C 1.869 176.510 174.700 -0.100 0.000 1.068 338 T CA 0.914 62.931 62.100 -0.138 0.000 1.131 338 T CB -0.221 68.577 68.868 -0.117 0.000 0.871 338 T HN 0.156 nan 8.240 nan 0.000 0.479 339 L N 0.349 121.501 121.223 -0.119 0.000 2.056 339 L HA -0.020 4.324 4.340 0.007 0.000 0.207 339 L C 3.223 180.140 176.870 0.079 0.000 1.078 339 L CA 1.315 56.182 54.840 0.045 0.000 0.749 339 L CB -0.601 41.388 42.059 -0.117 0.000 0.901 339 L HN 0.216 nan 8.230 nan 0.000 0.433 340 E N 0.295 120.465 120.200 -0.049 0.000 2.038 340 E HA -0.173 4.181 4.350 0.007 0.000 0.195 340 E C 2.369 178.952 176.600 -0.028 0.000 1.000 340 E CA 1.617 57.993 56.400 -0.040 0.000 0.803 340 E CB -0.229 29.424 29.700 -0.080 0.000 0.750 340 E HN 0.366 nan 8.360 nan 0.000 0.448 341 S N 0.799 116.464 115.700 -0.058 0.000 2.382 341 S HA -0.092 4.382 4.470 0.007 0.000 0.228 341 S C 2.031 176.567 174.600 -0.106 0.000 1.027 341 S CA 1.030 59.189 58.200 -0.069 0.000 0.991 341 S CB -0.079 63.080 63.200 -0.069 0.000 0.823 341 S HN 0.387 nan 8.310 nan 0.000 0.469 342 A N 0.035 122.766 122.820 -0.149 0.000 1.970 342 A HA 0.185 4.510 4.320 0.007 0.000 0.216 342 A C 1.656 178.984 177.584 -0.427 0.000 1.170 342 A CA 0.906 52.747 52.037 -0.328 0.000 0.645 342 A CB -0.406 18.339 19.000 -0.425 0.000 0.816 342 A HN 0.476 nan 8.150 nan 0.000 0.447 343 F N -1.826 118.068 119.950 -0.094 0.000 2.453 343 F HA 0.061 4.592 4.527 0.007 0.000 0.284 343 F C 2.333 178.089 175.800 -0.074 0.000 1.065 343 F CA 0.556 58.508 58.000 -0.079 0.000 1.411 343 F CB -0.322 38.628 39.000 -0.083 0.000 1.131 343 F HN 0.170 nan 8.300 nan 0.000 0.582 344 c N -0.056 118.602 118.600 0.098 0.000 2.533 344 c HA 0.509 5.084 4.570 0.007 0.000 0.272 344 c C 1.539 175.627 174.090 -0.004 0.000 1.371 344 c CA 0.443 56.790 56.329 0.030 0.000 1.758 344 c CB -1.292 41.219 42.510 0.001 0.000 1.972 344 c HN 0.749 nan 8.230 nan 0.000 0.522 345 G N 0.671 109.455 108.800 -0.026 0.000 2.645 345 G HA2 -0.207 3.757 3.960 0.007 0.000 0.239 345 G HA3 -0.207 3.757 3.960 0.007 0.000 0.239 345 G C -0.619 174.264 174.900 -0.029 0.000 1.331 345 G CA -0.643 44.435 45.100 -0.037 0.000 0.890 345 G HN 0.500 nan 8.290 nan 0.000 0.572 346 K N 1.874 122.260 120.400 -0.023 0.000 2.412 346 K HA 0.327 4.651 4.320 0.007 0.000 0.281 346 K C -1.116 175.473 176.600 -0.019 0.000 1.027 346 K CA -0.348 55.927 56.287 -0.020 0.000 0.989 346 K CB 0.445 32.936 32.500 -0.014 0.000 0.935 346 K HN 0.519 nan 8.250 nan 0.000 0.475 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 347 P CB 0.000 31.686 31.700 -0.024 0.000 0.726