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 1pwd_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 0.030 0.000 1.165 3 L CA 0.000 54.872 54.840 0.054 0.000 0.813 3 L CB 0.000 42.108 42.059 0.082 0.000 0.961 4 P HA 0.305 nan 4.420 nan 0.000 0.269 4 P C -0.562 176.731 177.300 -0.012 0.000 1.217 4 P CA -0.355 62.749 63.100 0.007 0.000 0.783 4 P CB 0.514 32.217 31.700 0.005 0.000 0.898 5 A N 3.256 126.068 122.820 -0.013 0.000 2.477 5 A HA 0.354 4.679 4.320 0.007 0.000 0.246 5 A C -2.045 175.495 177.584 -0.073 0.000 1.078 5 A CA -0.956 51.067 52.037 -0.024 0.000 0.770 5 A CB -1.090 17.916 19.000 0.011 0.000 1.011 5 A HN 0.407 nan 8.150 nan 0.000 0.494 6 P HA 0.090 nan 4.420 nan 0.000 0.267 6 P C -0.740 176.491 177.300 -0.115 0.000 1.200 6 P CA 0.162 63.104 63.100 -0.263 0.000 0.772 6 P CB 0.470 31.771 31.700 -0.665 0.000 0.855 7 D N 1.533 121.878 120.400 -0.092 0.000 2.473 7 D HA 0.095 4.739 4.640 0.007 0.000 0.226 7 D C 0.163 176.457 176.300 -0.010 0.000 1.089 7 D CA -0.122 53.859 54.000 -0.031 0.000 0.883 7 D CB -0.037 40.742 40.800 -0.036 0.000 1.029 7 D HN 0.075 nan 8.370 nan 0.000 0.517 8 D N 1.437 121.862 120.400 0.041 0.000 2.183 8 D HA -0.101 4.543 4.640 0.007 0.000 0.203 8 D C 1.625 177.935 176.300 0.017 0.000 0.969 8 D CA 0.979 55.011 54.000 0.053 0.000 0.842 8 D CB 0.201 41.056 40.800 0.093 0.000 0.957 8 D HN 0.393 nan 8.370 nan 0.000 0.484 9 T N -0.336 114.222 114.554 0.006 0.000 2.746 9 T HA -0.094 4.260 4.350 0.007 0.000 0.267 9 T C 1.960 176.652 174.700 -0.013 0.000 1.039 9 T CA 1.473 63.569 62.100 -0.008 0.000 1.142 9 T CB -0.577 68.284 68.868 -0.011 0.000 0.866 9 T HN 0.267 nan 8.240 nan 0.000 0.444 10 G N 1.237 110.028 108.800 -0.015 0.000 2.418 10 G HA2 -0.116 3.848 3.960 0.007 0.000 0.217 10 G HA3 -0.116 3.848 3.960 0.007 0.000 0.217 10 G C 1.505 176.392 174.900 -0.022 0.000 1.158 10 G CA 0.429 45.516 45.100 -0.022 0.000 0.771 10 G HN 0.438 nan 8.290 nan 0.000 0.545 11 L N 0.046 121.256 121.223 -0.021 0.000 2.042 11 L HA -0.178 4.166 4.340 0.007 0.000 0.210 11 L C 2.984 179.853 176.870 -0.000 0.000 1.076 11 L CA 1.750 56.580 54.840 -0.017 0.000 0.749 11 L CB -0.500 41.552 42.059 -0.012 0.000 0.893 11 L HN 0.351 nan 8.230 nan 0.000 0.432 12 Q N 0.145 119.947 119.800 0.003 0.000 2.061 12 Q HA -0.257 4.087 4.340 0.007 0.000 0.204 12 Q C 2.264 178.277 176.000 0.020 0.000 0.984 12 Q CA 2.038 57.844 55.803 0.005 0.000 0.846 12 Q CB -0.112 28.617 28.738 -0.015 0.000 0.902 12 Q HN 0.512 nan 8.270 nan 0.000 0.421 13 A N -0.130 122.697 122.820 0.011 0.000 1.930 13 A HA -0.113 4.211 4.320 0.007 0.000 0.217 13 A C 2.212 179.825 177.584 0.048 0.000 1.175 13 A CA 1.427 53.485 52.037 0.035 0.000 0.627 13 A CB -0.654 18.352 19.000 0.010 0.000 0.815 13 A HN 0.315 nan 8.150 nan 0.000 0.443 14 V N 0.352 120.275 119.914 0.014 0.000 2.295 14 V HA -0.270 3.854 4.120 0.007 0.000 0.246 14 V C 2.578 178.683 176.094 0.018 0.000 1.049 14 V CA 2.022 64.320 62.300 -0.003 0.000 1.024 14 V CB -0.812 30.990 31.823 -0.035 0.000 0.648 14 V HN 0.584 nan 8.190 nan 0.000 0.447 15 L N -0.716 120.528 121.223 0.035 0.000 2.046 15 L HA -0.220 4.124 4.340 0.007 0.000 0.208 15 L C 2.606 179.522 176.870 0.077 0.000 1.077 15 L CA 2.087 56.956 54.840 0.047 0.000 0.747 15 L CB -0.924 41.166 42.059 0.051 0.000 0.896 15 L HN 0.405 nan 8.230 nan 0.000 0.432 16 H N 0.103 119.167 119.070 -0.010 0.000 2.387 16 H HA -0.144 4.416 4.556 0.007 0.000 0.299 16 H C 2.241 177.562 175.328 -0.012 0.000 1.090 16 H CA 2.046 58.088 56.048 -0.010 0.000 1.332 16 H CB -0.060 29.696 29.762 -0.011 0.000 1.386 16 H HN 0.135 nan 8.280 nan 0.000 0.516 17 T N -0.072 114.498 114.554 0.026 0.000 2.746 17 T HA -0.138 4.216 4.350 0.007 0.000 0.267 17 T C 2.240 176.906 174.700 -0.056 0.000 1.039 17 T CA 1.275 63.352 62.100 -0.038 0.000 1.142 17 T CB -0.660 68.204 68.868 -0.006 0.000 0.866 17 T HN 0.527 nan 8.240 nan 0.000 0.444 18 A N 1.102 123.906 122.820 -0.027 0.000 1.933 18 A HA -0.025 4.299 4.320 0.007 0.000 0.218 18 A C 2.187 179.750 177.584 -0.035 0.000 1.175 18 A CA 1.223 53.252 52.037 -0.014 0.000 0.628 18 A CB -0.786 18.222 19.000 0.014 0.000 0.814 18 A HN 0.352 nan 8.150 nan 0.000 0.444 19 L N 0.641 121.825 121.223 -0.064 0.000 2.046 19 L HA -0.168 4.176 4.340 0.007 0.000 0.208 19 L C 2.987 179.784 176.870 -0.123 0.000 1.077 19 L CA 2.347 57.132 54.840 -0.091 0.000 0.747 19 L CB -0.723 41.270 42.059 -0.110 0.000 0.896 19 L HN 0.592 nan 8.230 nan 0.000 0.432 20 S N -1.462 114.133 115.700 -0.176 0.000 2.442 20 S HA -0.225 4.249 4.470 0.007 0.000 0.236 20 S C 1.707 176.255 174.600 -0.087 0.000 1.007 20 S CA 1.083 59.191 58.200 -0.153 0.000 0.965 20 S CB -0.380 62.713 63.200 -0.178 0.000 0.773 20 S HN 0.613 nan 8.310 nan 0.000 0.504 21 Q N 0.064 119.826 119.800 -0.064 0.000 2.319 21 Q HA 0.377 4.721 4.340 0.007 0.000 0.202 21 Q C 1.137 177.122 176.000 -0.024 0.000 0.896 21 Q CA 0.301 56.083 55.803 -0.035 0.000 0.942 21 Q CB 0.703 29.429 28.738 -0.019 0.000 1.083 21 Q HN 0.770 nan 8.270 nan 0.000 0.510 22 G N 0.238 109.016 108.800 -0.036 0.000 2.227 22 G HA2 -0.154 3.810 3.960 0.007 0.000 0.168 22 G HA3 -0.154 3.810 3.960 0.007 0.000 0.168 22 G C 0.059 174.938 174.900 -0.035 0.000 1.006 22 G CA -0.282 44.795 45.100 -0.038 0.000 0.684 22 G HN 0.374 nan 8.290 nan 0.000 0.489 23 A N 0.812 123.621 122.820 -0.018 0.000 2.409 23 A HA 0.695 5.019 4.320 0.007 0.000 0.267 23 A C -0.334 177.226 177.584 -0.039 0.000 1.127 23 A CA -0.382 51.650 52.037 -0.008 0.000 0.795 23 A CB 0.660 19.674 19.000 0.025 0.000 1.061 23 A HN 0.067 nan 8.150 nan 0.000 0.502 24 P HA 0.007 nan 4.420 nan 0.000 0.217 24 P C 0.757 178.034 177.300 -0.038 0.000 1.150 24 P CA 1.728 64.769 63.100 -0.098 0.000 0.832 24 P CB 0.261 31.838 31.700 -0.204 0.000 0.787 25 G N -1.889 106.913 108.800 0.003 0.000 2.696 25 G HA2 0.672 4.636 3.960 0.007 0.000 0.295 25 G HA3 0.672 4.636 3.960 0.007 0.000 0.295 25 G C -1.944 172.974 174.900 0.029 0.000 1.398 25 G CA -0.237 44.877 45.100 0.022 0.000 0.920 25 G HN 0.150 nan 8.290 nan 0.000 0.492 26 A N 0.493 123.331 122.820 0.030 0.000 2.547 26 A HA 0.912 5.236 4.320 0.007 0.000 0.297 26 A C -0.614 176.988 177.584 0.030 0.000 1.056 26 A CA -0.428 51.627 52.037 0.031 0.000 0.688 26 A CB 1.746 20.767 19.000 0.035 0.000 1.282 26 A HN 1.919 nan 8.150 nan 0.000 0.400 27 M N 0.558 120.172 119.600 0.022 0.000 2.773 27 M HA 0.884 5.368 4.480 0.007 0.000 0.270 27 M C -1.309 175.013 176.300 0.037 0.000 1.238 27 M CA -0.955 54.364 55.300 0.032 0.000 0.832 27 M CB 1.616 34.239 32.600 0.039 0.000 1.672 27 M HN 1.389 nan 8.290 nan 0.000 0.480 28 V N 0.229 120.175 119.914 0.053 0.000 2.924 28 V HA 0.773 4.897 4.120 0.007 0.000 0.300 28 V C -1.913 174.229 176.094 0.079 0.000 1.227 28 V CA -0.368 61.971 62.300 0.065 0.000 0.954 28 V CB 2.442 34.288 31.823 0.039 0.000 1.055 28 V HN 1.053 nan 8.190 nan 0.000 0.429 29 R N 4.553 125.113 120.500 0.099 0.000 2.513 29 R HA 0.825 5.169 4.340 0.007 0.000 0.301 29 R C -2.006 174.344 176.300 0.083 0.000 0.968 29 R CA -0.425 55.737 56.100 0.103 0.000 0.872 29 R CB 2.145 32.521 30.300 0.127 0.000 1.177 29 R HN 0.593 nan 8.270 nan 0.000 0.444 30 V N 3.788 123.740 119.914 0.064 0.000 2.459 30 V HA 0.288 4.412 4.120 0.007 0.000 0.295 30 V C -0.458 175.668 176.094 0.054 0.000 1.029 30 V CA -0.724 61.571 62.300 -0.009 0.000 0.874 30 V CB 1.807 33.529 31.823 -0.169 0.000 0.985 30 V HN 0.769 nan 8.190 nan 0.000 0.438 31 D N 3.361 123.789 120.400 0.046 0.000 2.443 31 D HA 0.188 4.832 4.640 0.007 0.000 0.221 31 D C -0.784 175.539 176.300 0.038 0.000 1.097 31 D CA -0.122 53.920 54.000 0.069 0.000 0.865 31 D CB 1.834 42.685 40.800 0.086 0.000 1.034 31 D HN 0.576 nan 8.370 nan 0.000 0.511 32 D N 2.346 122.778 120.400 0.054 0.000 2.518 32 D HA 0.024 4.669 4.640 0.007 0.000 0.230 32 D C 0.380 176.711 176.300 0.052 0.000 1.138 32 D CA -0.501 53.511 54.000 0.021 0.000 0.964 32 D CB -0.277 40.528 40.800 0.009 0.000 1.011 32 D HN 0.189 nan 8.370 nan 0.000 0.517 33 N N 3.170 121.900 118.700 0.051 0.000 2.714 33 N HA -0.246 4.498 4.740 0.007 0.000 0.252 33 N C 0.918 176.457 175.510 0.048 0.000 1.014 33 N CA 1.722 54.803 53.050 0.051 0.000 0.735 33 N CB -1.104 37.411 38.487 0.046 0.000 0.924 33 N HN 0.726 nan 8.380 nan 0.000 0.540 34 G N -2.745 106.086 108.800 0.053 0.000 2.176 34 G HA2 -0.234 3.730 3.960 0.007 0.000 0.232 34 G HA3 -0.234 3.730 3.960 0.007 0.000 0.232 34 G C 0.146 175.074 174.900 0.046 0.000 0.986 34 G CA 0.360 45.488 45.100 0.046 0.000 0.643 34 G HN 0.690 nan 8.290 nan 0.000 0.522 35 T N 2.298 116.890 114.554 0.063 0.000 2.779 35 T HA 0.637 4.991 4.350 0.007 0.000 0.280 35 T C 0.129 174.896 174.700 0.111 0.000 0.987 35 T CA -0.467 61.669 62.100 0.061 0.000 0.966 35 T CB 1.614 70.524 68.868 0.071 0.000 0.933 35 T HN 0.198 nan 8.240 nan 0.000 0.442 36 I N 3.638 124.242 120.570 0.056 0.000 2.440 36 I HA 0.301 4.475 4.170 0.007 0.000 0.294 36 I C 0.641 176.780 176.117 0.036 0.000 0.995 36 I CA -0.744 60.609 61.300 0.089 0.000 1.306 36 I CB 0.604 38.633 38.000 0.048 0.000 1.407 36 I HN 0.610 nan 8.210 nan 0.000 0.501 37 H N 5.659 124.726 119.070 -0.004 0.000 2.489 37 H HA 0.501 5.061 4.556 0.007 0.000 0.343 37 H C -0.584 174.747 175.328 0.005 0.000 1.086 37 H CA -0.725 55.318 56.048 -0.008 0.000 1.198 37 H CB 2.255 32.000 29.762 -0.028 0.000 1.490 37 H HN 0.517 nan 8.280 nan 0.000 0.504 38 Q N 2.637 122.494 119.800 0.096 0.000 2.263 38 Q HA 0.527 4.872 4.340 0.007 0.000 0.262 38 Q C -2.060 173.973 176.000 0.055 0.000 0.984 38 Q CA -0.912 54.936 55.803 0.075 0.000 0.813 38 Q CB 2.034 30.809 28.738 0.062 0.000 1.299 38 Q HN 0.351 nan 8.270 nan 0.000 0.428 39 L N 1.715 122.972 121.223 0.056 0.000 2.409 39 L HA 0.786 5.130 4.340 0.007 0.000 0.262 39 L C -0.844 176.052 176.870 0.044 0.000 0.992 39 L CA -0.229 54.636 54.840 0.043 0.000 0.817 39 L CB 2.584 44.666 42.059 0.038 0.000 1.350 39 L HN 0.935 nan 8.230 nan 0.000 0.411 40 S N 0.182 115.905 115.700 0.039 0.000 2.537 40 S HA 0.828 5.302 4.470 0.007 0.000 0.270 40 S C -1.203 173.421 174.600 0.040 0.000 1.142 40 S CA -0.832 57.394 58.200 0.042 0.000 0.870 40 S CB 2.320 65.548 63.200 0.046 0.000 1.112 40 S HN 0.631 nan 8.310 nan 0.000 0.466 41 E N 0.349 120.575 120.200 0.044 0.000 2.314 41 E HA 0.603 4.957 4.350 0.007 0.000 0.272 41 E C 0.225 176.848 176.600 0.038 0.000 0.884 41 E CA -0.047 56.382 56.400 0.049 0.000 0.753 41 E CB 1.594 31.340 29.700 0.077 0.000 1.213 41 E HN 1.486 nan 8.360 nan 0.000 0.432 42 G N 0.762 109.581 108.800 0.032 0.000 2.545 42 G HA2 -0.154 3.810 3.960 0.007 0.000 0.216 42 G HA3 -0.154 3.810 3.960 0.007 0.000 0.216 42 G C -0.796 174.113 174.900 0.015 0.000 1.314 42 G CA -0.425 44.684 45.100 0.014 0.000 0.906 42 G HN 1.158 nan 8.290 nan 0.000 0.563 43 V N -2.894 117.023 119.914 0.006 0.000 2.604 43 V HA 0.876 5.000 4.120 0.007 0.000 0.305 43 V C 1.127 177.253 176.094 0.054 0.000 1.043 43 V CA 0.397 62.705 62.300 0.014 0.000 0.888 43 V CB 0.901 32.713 31.823 -0.019 0.000 0.995 43 V HN 2.562 nan 8.190 nan 0.000 0.429 44 A N 2.435 125.298 122.820 0.072 0.000 1.929 44 A HA 0.096 4.420 4.320 0.007 0.000 0.216 44 A C 0.948 178.641 177.584 0.182 0.000 1.176 44 A CA 1.598 53.704 52.037 0.115 0.000 0.628 44 A CB -0.269 18.774 19.000 0.073 0.000 0.816 44 A HN 0.978 nan 8.150 nan 0.000 0.444 45 D N -1.169 119.309 120.400 0.130 0.000 2.542 45 D HA 0.218 4.863 4.640 0.007 0.000 0.252 45 D C 0.929 177.266 176.300 0.062 0.000 1.222 45 D CA -0.537 53.570 54.000 0.179 0.000 0.895 45 D CB 0.999 41.861 40.800 0.103 0.000 1.207 45 D HN 0.354 nan 8.370 nan 0.000 0.558 46 R N 2.774 123.239 120.500 -0.058 0.000 2.236 46 R HA 0.159 4.504 4.340 0.007 0.000 0.208 46 R C 1.095 177.327 176.300 -0.113 0.000 1.036 46 R CA 0.732 56.705 56.100 -0.210 0.000 1.001 46 R CB 0.088 30.069 30.300 -0.532 0.000 0.896 46 R HN 0.200 nan 8.270 nan 0.000 0.464 47 A N 1.516 124.319 122.820 -0.030 0.000 1.943 47 A HA -0.054 4.270 4.320 0.007 0.000 0.213 47 A C 2.196 179.781 177.584 0.002 0.000 1.181 47 A CA 1.239 53.272 52.037 -0.005 0.000 0.653 47 A CB -0.391 18.632 19.000 0.038 0.000 0.833 47 A HN 0.518 nan 8.150 nan 0.000 0.451 48 T N -4.771 109.792 114.554 0.015 0.000 3.067 48 T HA 0.377 4.731 4.350 0.007 0.000 0.257 48 T C 1.496 176.196 174.700 -0.000 0.000 1.105 48 T CA 1.240 63.346 62.100 0.009 0.000 1.104 48 T CB 0.118 68.994 68.868 0.014 0.000 0.925 48 T HN 1.654 nan 8.240 nan 0.000 0.498 49 G N 1.855 110.652 108.800 -0.006 0.000 2.176 49 G HA2 -0.306 3.658 3.960 0.007 0.000 0.253 49 G HA3 -0.306 3.658 3.960 0.007 0.000 0.253 49 G C 0.167 175.066 174.900 -0.001 0.000 0.979 49 G CA 0.109 45.203 45.100 -0.011 0.000 0.641 49 G HN 0.881 nan 8.290 nan 0.000 0.530 50 R N 0.945 121.449 120.500 0.007 0.000 2.502 50 R HA 0.483 4.827 4.340 0.007 0.000 0.292 50 R C 0.967 177.277 176.300 0.016 0.000 0.998 50 R CA 0.426 56.532 56.100 0.009 0.000 1.056 50 R CB 0.103 30.406 30.300 0.005 0.000 0.939 50 R HN 0.773 nan 8.270 nan 0.000 0.411 51 A N 5.468 128.297 122.820 0.016 0.000 2.462 51 A HA 0.137 4.462 4.320 0.007 0.000 0.243 51 A C 0.341 177.946 177.584 0.034 0.000 1.076 51 A CA -0.436 51.614 52.037 0.022 0.000 0.773 51 A CB 0.272 19.284 19.000 0.020 0.000 1.010 51 A HN 0.880 nan 8.150 nan 0.000 0.493 52 I N 1.322 121.917 120.570 0.042 0.000 2.638 52 I HA 0.381 4.555 4.170 0.007 0.000 0.286 52 I C 0.685 176.836 176.117 0.056 0.000 1.088 52 I CA 0.635 61.970 61.300 0.057 0.000 1.397 52 I CB 1.113 39.150 38.000 0.062 0.000 1.414 52 I HN 0.787 nan 8.210 nan 0.000 0.566 53 T N 2.148 116.744 114.554 0.070 0.000 2.883 53 T HA 0.204 4.558 4.350 0.007 0.000 0.301 53 T C 0.776 175.533 174.700 0.094 0.000 1.158 53 T CA -0.009 62.133 62.100 0.070 0.000 1.007 53 T CB 1.507 70.411 68.868 0.061 0.000 1.186 53 T HN 0.723 nan 8.240 nan 0.000 0.499 54 T N -0.545 114.064 114.554 0.091 0.000 3.098 54 T HA -0.015 4.339 4.350 0.007 0.000 0.266 54 T C 1.595 176.380 174.700 0.142 0.000 1.145 54 T CA 1.487 63.657 62.100 0.117 0.000 1.092 54 T CB -0.897 68.033 68.868 0.104 0.000 0.908 54 T HN 0.806 nan 8.240 nan 0.000 0.526 55 T N -1.697 112.929 114.554 0.120 0.000 3.107 55 T HA 0.150 4.504 4.350 0.007 0.000 0.249 55 T C 0.097 174.884 174.700 0.144 0.000 1.096 55 T CA -0.516 61.656 62.100 0.120 0.000 1.012 55 T CB -0.202 68.717 68.868 0.086 0.000 0.977 55 T HN 0.181 nan 8.240 nan 0.000 0.527 56 D N 2.630 123.134 120.400 0.174 0.000 2.390 56 D HA 0.248 4.892 4.640 0.007 0.000 0.249 56 D C 0.416 176.893 176.300 0.295 0.000 1.144 56 D CA -0.021 54.102 54.000 0.205 0.000 0.880 56 D CB 0.809 41.731 40.800 0.203 0.000 1.182 56 D HN 0.337 nan 8.370 nan 0.000 0.451 57 R N 1.385 122.021 120.500 0.226 0.000 2.679 57 R HA 0.486 4.831 4.340 0.007 0.000 0.269 57 R C -0.059 176.387 176.300 0.244 0.000 1.076 57 R CA -0.156 56.025 56.100 0.135 0.000 1.160 57 R CB 0.489 30.825 30.300 0.059 0.000 1.054 57 R HN 0.462 nan 8.270 nan 0.000 0.507 58 F N -2.748 117.166 119.950 -0.060 0.000 2.741 58 F HA 0.478 5.010 4.527 0.008 0.000 0.313 58 F C -1.008 174.532 175.800 -0.434 0.000 1.153 58 F CA -1.545 56.297 58.000 -0.263 0.000 0.931 58 F CB 1.079 40.019 39.000 -0.099 0.000 1.335 58 F HN 0.125 nan 8.300 nan 0.000 0.460 59 R N 1.414 121.511 120.500 -0.672 0.000 2.234 59 R HA 0.451 4.795 4.340 0.007 0.000 0.324 59 R C 0.698 176.917 176.300 -0.136 0.000 1.054 59 R CA -0.130 55.685 56.100 -0.475 0.000 0.912 59 R CB 1.732 31.710 30.300 -0.537 0.000 1.030 59 R HN 0.787 nan 8.270 nan 0.000 0.455 60 V N 0.964 120.818 119.914 -0.101 0.000 3.623 60 V HA 0.195 4.319 4.120 0.007 0.000 0.271 60 V C 1.137 177.295 176.094 0.107 0.000 1.248 60 V CA 0.781 63.135 62.300 0.090 0.000 1.156 60 V CB -0.771 31.047 31.823 -0.009 0.000 0.870 60 V HN 1.045 nan 8.190 nan 0.000 0.453 61 G N 1.390 110.219 108.800 0.048 0.000 2.634 61 G HA2 -0.385 3.579 3.960 0.007 0.000 0.309 61 G HA3 -0.385 3.579 3.960 0.007 0.000 0.309 61 G C 0.931 175.875 174.900 0.074 0.000 1.265 61 G CA 0.714 45.866 45.100 0.086 0.000 0.998 61 G HN 0.753 nan 8.290 nan 0.000 0.551 62 S N 0.046 115.824 115.700 0.131 0.000 2.547 62 S HA 0.044 4.518 4.470 0.007 0.000 0.235 62 S C 2.422 176.951 174.600 -0.118 0.000 0.980 62 S CA 1.237 59.496 58.200 0.097 0.000 0.941 62 S CB -0.147 63.230 63.200 0.296 0.000 0.763 62 S HN 0.739 nan 8.310 nan 0.000 0.532 63 V N 1.823 121.749 119.914 0.020 0.000 2.546 63 V HA -0.214 3.910 4.120 0.007 0.000 0.254 63 V C 2.372 178.504 176.094 0.063 0.000 1.076 63 V CA 1.935 64.272 62.300 0.061 0.000 1.087 63 V CB -1.439 30.550 31.823 0.276 0.000 0.674 63 V HN 0.517 nan 8.190 nan 0.000 0.470 64 T N -0.303 114.260 114.554 0.014 0.000 2.760 64 T HA -0.275 4.079 4.350 0.007 0.000 0.269 64 T C 1.860 176.582 174.700 0.037 0.000 1.047 64 T CA 1.601 63.709 62.100 0.014 0.000 1.139 64 T CB -0.283 68.575 68.868 -0.016 0.000 0.855 64 T HN 0.560 nan 8.240 nan 0.000 0.471 65 K N 0.948 121.245 120.400 -0.173 0.000 2.152 65 K HA -0.054 4.271 4.320 0.007 0.000 0.206 65 K C 2.684 179.219 176.600 -0.107 0.000 1.048 65 K CA 1.364 57.421 56.287 -0.383 0.000 0.933 65 K CB -0.165 31.779 32.500 -0.927 0.000 0.721 65 K HN 0.235 nan 8.250 nan 0.000 0.447 66 S N 0.723 116.416 115.700 -0.011 0.000 2.383 66 S HA -0.064 4.410 4.470 0.007 0.000 0.227 66 S C 1.681 176.373 174.600 0.153 0.000 1.026 66 S CA 1.062 59.361 58.200 0.166 0.000 0.981 66 S CB -0.257 63.160 63.200 0.361 0.000 0.818 66 S HN 0.183 nan 8.310 nan 0.000 0.472 67 F N 2.180 122.114 119.950 -0.026 0.000 2.134 67 F HA -0.094 4.437 4.527 0.007 0.000 0.299 67 F C 2.792 178.685 175.800 0.156 0.000 1.097 67 F CA 1.037 58.972 58.000 -0.109 0.000 1.264 67 F CB -0.821 37.846 39.000 -0.555 0.000 1.001 67 F HN 0.087 nan 8.300 nan 0.000 0.479 68 S N -0.033 115.924 115.700 0.428 0.000 2.368 68 S HA -0.198 4.276 4.470 0.007 0.000 0.225 68 S C 2.341 177.143 174.600 0.337 0.000 1.030 68 S CA 1.072 59.544 58.200 0.454 0.000 0.999 68 S CB -0.726 62.793 63.200 0.531 0.000 0.844 68 S HN 0.375 nan 8.310 nan 0.000 0.459 69 A N 1.046 124.093 122.820 0.379 0.000 1.902 69 A HA -0.030 4.295 4.320 0.007 0.000 0.217 69 A C 2.326 180.008 177.584 0.162 0.000 1.181 69 A CA 1.354 53.565 52.037 0.291 0.000 0.623 69 A CB -0.879 18.315 19.000 0.324 0.000 0.818 69 A HN 0.335 nan 8.150 nan 0.000 0.443 70 V N -0.260 119.752 119.914 0.164 0.000 2.332 70 V HA -0.257 3.867 4.120 0.007 0.000 0.248 70 V C 2.595 178.738 176.094 0.081 0.000 1.055 70 V CA 2.074 64.436 62.300 0.104 0.000 1.038 70 V CB -0.777 31.124 31.823 0.130 0.000 0.651 70 V HN 0.387 nan 8.190 nan 0.000 0.450 71 V N -0.302 119.678 119.914 0.111 0.000 2.287 71 V HA -0.288 3.836 4.120 0.007 0.000 0.248 71 V C 2.309 178.398 176.094 -0.009 0.000 1.053 71 V CA 2.176 64.501 62.300 0.041 0.000 1.027 71 V CB -0.563 31.270 31.823 0.018 0.000 0.646 71 V HN 0.445 nan 8.190 nan 0.000 0.447 72 L N -0.880 120.341 121.223 -0.004 0.000 2.046 72 L HA -0.195 4.149 4.340 0.007 0.000 0.208 72 L C 2.375 179.215 176.870 -0.049 0.000 1.077 72 L CA 1.510 56.318 54.840 -0.055 0.000 0.747 72 L CB -0.461 41.564 42.059 -0.057 0.000 0.896 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 L N -1.063 120.151 121.223 -0.016 0.000 2.156 73 L HA -0.178 4.166 4.340 0.007 0.000 0.208 73 L C 2.639 179.490 176.870 -0.032 0.000 1.095 73 L CA 0.918 55.742 54.840 -0.025 0.000 0.770 73 L CB -0.384 41.667 42.059 -0.013 0.000 0.914 73 L HN 0.322 nan 8.230 nan 0.000 0.439 74 Q N -0.080 119.704 119.800 -0.026 0.000 2.124 74 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 74 Q C 2.344 178.317 176.000 -0.045 0.000 0.977 74 Q CA 1.199 56.984 55.803 -0.031 0.000 0.850 74 Q CB -0.103 28.623 28.738 -0.021 0.000 0.901 74 Q HN 0.538 nan 8.270 nan 0.000 0.429 75 L N -0.065 121.120 121.223 -0.063 0.000 2.131 75 L HA -0.163 4.181 4.340 0.007 0.000 0.210 75 L C 2.299 179.119 176.870 -0.082 0.000 1.092 75 L CA 0.622 55.410 54.840 -0.087 0.000 0.759 75 L CB -0.438 41.544 42.059 -0.128 0.000 0.903 75 L HN 0.097 nan 8.230 nan 0.000 0.435 76 V N -0.384 119.486 119.914 -0.073 0.000 2.307 76 V HA -0.276 3.848 4.120 0.007 0.000 0.245 76 V C 2.099 178.168 176.094 -0.043 0.000 1.045 76 V CA 1.839 64.105 62.300 -0.058 0.000 1.024 76 V CB -0.497 31.296 31.823 -0.050 0.000 0.651 76 V HN 0.403 nan 8.190 nan 0.000 0.449 77 D N 0.116 120.493 120.400 -0.040 0.000 2.182 77 D HA -0.171 4.474 4.640 0.007 0.000 0.201 77 D C 2.105 178.387 176.300 -0.031 0.000 0.986 77 D CA 1.246 55.226 54.000 -0.033 0.000 0.847 77 D CB -0.160 40.621 40.800 -0.031 0.000 0.942 77 D HN 0.576 nan 8.370 nan 0.000 0.467 78 E N -0.768 119.411 120.200 -0.036 0.000 2.502 78 E HA 0.180 4.534 4.350 0.007 0.000 0.194 78 E C 1.186 177.767 176.600 -0.032 0.000 1.062 78 E CA 0.381 56.761 56.400 -0.033 0.000 0.867 78 E CB 0.315 29.991 29.700 -0.039 0.000 0.888 78 E HN 0.283 nan 8.360 nan 0.000 0.510 79 G N 1.699 110.480 108.800 -0.032 0.000 2.141 79 G HA2 -0.328 3.636 3.960 0.007 0.000 0.242 79 G HA3 -0.328 3.636 3.960 0.007 0.000 0.242 79 G C 0.800 175.686 174.900 -0.024 0.000 0.982 79 G CA 0.484 45.571 45.100 -0.022 0.000 0.662 79 G HN 0.245 nan 8.290 nan 0.000 0.527 80 K N -1.195 119.175 120.400 -0.051 0.000 2.367 80 K HA 0.499 4.823 4.320 0.007 0.000 0.194 80 K C 0.248 176.775 176.600 -0.121 0.000 1.027 80 K CA 0.283 56.528 56.287 -0.071 0.000 1.075 80 K CB 0.625 33.064 32.500 -0.102 0.000 0.845 80 K HN 0.360 nan 8.250 nan 0.000 0.529 81 L N 0.469 121.622 121.223 -0.118 0.000 2.482 81 L HA 0.359 4.703 4.340 0.007 0.000 0.263 81 L C -2.172 174.673 176.870 -0.041 0.000 0.957 81 L CA -0.564 54.153 54.840 -0.206 0.000 0.836 81 L CB 2.154 44.042 42.059 -0.286 0.000 1.324 81 L HN -0.168 nan 8.230 nan 0.000 0.406 82 D N 4.312 124.762 120.400 0.082 0.000 2.381 82 D HA 0.291 4.935 4.640 0.007 0.000 0.235 82 D C 1.042 177.384 176.300 0.070 0.000 1.068 82 D CA -0.304 53.746 54.000 0.083 0.000 0.832 82 D CB 1.553 42.422 40.800 0.115 0.000 1.101 82 D HN 0.713 nan 8.370 nan 0.000 0.515 83 L N 2.364 123.598 121.223 0.019 0.000 2.187 83 L HA -0.138 4.206 4.340 0.007 0.000 0.213 83 L C 1.199 178.084 176.870 0.026 0.000 1.100 83 L CA 1.018 55.863 54.840 0.009 0.000 0.765 83 L CB -0.006 42.048 42.059 -0.008 0.000 0.904 83 L HN 0.381 nan 8.230 nan 0.000 0.437 84 D N -0.048 120.371 120.400 0.031 0.000 2.340 84 D HA 0.176 4.820 4.640 0.007 0.000 0.217 84 D C 0.803 177.119 176.300 0.026 0.000 1.081 84 D CA 0.182 54.196 54.000 0.023 0.000 0.842 84 D CB 0.376 41.184 40.800 0.012 0.000 0.934 84 D HN 0.193 nan 8.370 nan 0.000 0.511 85 A N 0.655 123.509 122.820 0.056 0.000 2.351 85 A HA 0.279 4.603 4.320 0.007 0.000 0.257 85 A C 0.695 178.293 177.584 0.023 0.000 1.087 85 A CA -0.238 51.813 52.037 0.023 0.000 0.798 85 A CB 0.697 19.712 19.000 0.026 0.000 1.033 85 A HN 0.058 nan 8.150 nan 0.000 0.488 86 S N 0.664 116.337 115.700 -0.046 0.000 2.558 86 S HA 0.079 4.553 4.470 0.007 0.000 0.291 86 S C 1.420 176.015 174.600 -0.009 0.000 1.306 86 S CA -0.118 58.059 58.200 -0.039 0.000 1.056 86 S CB 0.200 63.354 63.200 -0.077 0.000 0.836 86 S HN 0.716 nan 8.310 nan 0.000 0.504 87 V N 5.033 124.965 119.914 0.030 0.000 2.332 87 V HA -0.175 3.949 4.120 0.007 0.000 0.248 87 V C 2.189 178.305 176.094 0.037 0.000 1.055 87 V CA 2.162 64.504 62.300 0.071 0.000 1.038 87 V CB -0.850 30.987 31.823 0.023 0.000 0.651 87 V HN 0.797 nan 8.190 nan 0.000 0.450 88 N N -0.235 118.453 118.700 -0.020 0.000 2.443 88 N HA -0.117 4.627 4.740 0.007 0.000 0.184 88 N C 1.799 177.247 175.510 -0.104 0.000 1.037 88 N CA 1.403 54.428 53.050 -0.041 0.000 0.896 88 N CB -0.469 37.996 38.487 -0.037 0.000 0.959 88 N HN 0.460 nan 8.380 nan 0.000 0.442 89 T N -0.006 114.418 114.554 -0.216 0.000 2.759 89 T HA -0.128 4.226 4.350 0.007 0.000 0.269 89 T C 1.190 175.638 174.700 -0.419 0.000 1.042 89 T CA 1.278 63.139 62.100 -0.399 0.000 1.140 89 T CB -0.186 68.275 68.868 -0.680 0.000 0.864 89 T HN 0.342 nan 8.240 nan 0.000 0.455 90 Y N -0.181 120.090 120.300 -0.047 0.000 2.503 90 Y HA 0.431 4.986 4.550 0.007 0.000 0.277 90 Y C 0.957 176.824 175.900 -0.056 0.000 1.102 90 Y CA 0.000 58.067 58.100 -0.055 0.000 1.261 90 Y CB 0.309 38.728 38.460 -0.069 0.000 1.096 90 Y HN 0.049 nan 8.280 nan 0.000 0.546 91 L N 3.259 124.529 121.223 0.079 0.000 2.495 91 L HA 0.358 4.702 4.340 0.007 0.000 0.248 91 L C -2.667 174.205 176.870 0.004 0.000 1.229 91 L CA -1.916 52.942 54.840 0.030 0.000 0.942 91 L CB 1.079 43.149 42.059 0.019 0.000 1.242 91 L HN -0.197 nan 8.230 nan 0.000 0.484 92 P HA 0.043 nan 4.420 nan 0.000 0.268 92 P C 0.976 178.270 177.300 -0.009 0.000 1.205 92 P CA 0.759 63.848 63.100 -0.019 0.000 0.771 92 P CB 1.206 32.892 31.700 -0.023 0.000 0.858 93 G N 1.726 110.520 108.800 -0.010 0.000 2.175 93 G HA2 -0.337 3.628 3.960 0.007 0.000 0.265 93 G HA3 -0.337 3.628 3.960 0.007 0.000 0.265 93 G C 0.643 175.545 174.900 0.004 0.000 0.979 93 G CA 0.444 45.542 45.100 -0.003 0.000 0.663 93 G HN 0.544 nan 8.290 nan 0.000 0.533 94 L N -0.399 120.827 121.223 0.005 0.000 2.027 94 L HA 0.384 4.728 4.340 0.007 0.000 0.206 94 L C 1.484 178.364 176.870 0.017 0.000 1.074 94 L CA 1.688 56.535 54.840 0.012 0.000 0.745 94 L CB -0.059 42.005 42.059 0.009 0.000 0.898 94 L HN 0.371 nan 8.230 nan 0.000 0.433 95 L N 0.293 121.524 121.223 0.014 0.000 2.331 95 L HA 0.336 4.680 4.340 0.007 0.000 0.275 95 L C -1.335 175.545 176.870 0.016 0.000 1.022 95 L CA -1.667 53.185 54.840 0.020 0.000 0.812 95 L CB 1.035 43.105 42.059 0.018 0.000 1.257 95 L HN -0.066 nan 8.230 nan 0.000 0.435 96 P HA -0.071 nan 4.420 nan 0.000 0.230 96 P C -0.243 177.064 177.300 0.012 0.000 1.158 96 P CA 0.877 63.987 63.100 0.017 0.000 0.769 96 P CB 0.322 32.036 31.700 0.023 0.000 0.807 97 D N -0.021 120.386 120.400 0.012 0.000 2.505 97 D HA 0.103 4.747 4.640 0.007 0.000 0.250 97 D C 0.298 176.600 176.300 0.002 0.000 1.164 97 D CA -0.433 53.572 54.000 0.009 0.000 0.870 97 D CB 0.949 41.758 40.800 0.015 0.000 1.160 97 D HN -0.353 nan 8.370 nan 0.000 0.549 98 D N 2.224 122.621 120.400 -0.006 0.000 2.309 98 D HA -0.082 4.562 4.640 0.007 0.000 0.212 98 D C 1.587 177.880 176.300 -0.013 0.000 0.968 98 D CA 0.723 54.714 54.000 -0.015 0.000 0.882 98 D CB 0.258 41.044 40.800 -0.023 0.000 0.918 98 D HN 0.445 nan 8.370 nan 0.000 0.503 99 R N -0.075 120.422 120.500 -0.004 0.000 2.235 99 R HA 0.110 4.454 4.340 0.007 0.000 0.213 99 R C 0.628 176.930 176.300 0.003 0.000 1.059 99 R CA 0.124 56.223 56.100 -0.001 0.000 0.997 99 R CB 0.110 30.413 30.300 0.005 0.000 0.884 99 R HN 0.200 nan 8.270 nan 0.000 0.462 100 I N 2.464 123.036 120.570 0.004 0.000 2.517 100 I HA -0.048 4.126 4.170 0.007 0.000 0.285 100 I C 0.942 177.061 176.117 0.003 0.000 1.106 100 I CA 0.194 61.498 61.300 0.007 0.000 1.402 100 I CB 0.735 38.740 38.000 0.009 0.000 1.399 100 I HN 0.128 nan 8.210 nan 0.000 0.535 101 T N 2.236 116.793 114.554 0.005 0.000 2.936 101 T HA 0.341 4.695 4.350 0.007 0.000 0.282 101 T C 1.124 175.824 174.700 -0.000 0.000 1.003 101 T CA -0.893 61.213 62.100 0.010 0.000 1.005 101 T CB 1.870 70.746 68.868 0.013 0.000 1.097 101 T HN 0.215 nan 8.240 nan 0.000 0.532 102 V N 1.015 120.937 119.914 0.014 0.000 2.343 102 V HA -0.120 4.004 4.120 0.007 0.000 0.247 102 V C 3.022 179.087 176.094 -0.049 0.000 1.051 102 V CA 2.085 64.369 62.300 -0.026 0.000 1.036 102 V CB -0.979 30.840 31.823 -0.007 0.000 0.654 102 V HN 0.921 nan 8.190 nan 0.000 0.451 103 R N -0.309 120.181 120.500 -0.016 0.000 2.091 103 R HA -0.226 4.119 4.340 0.007 0.000 0.238 103 R C 2.429 178.731 176.300 0.003 0.000 1.136 103 R CA 1.996 58.093 56.100 -0.005 0.000 0.959 103 R CB -0.189 30.116 30.300 0.009 0.000 0.856 103 R HN 0.616 nan 8.270 nan 0.000 0.437 104 Q N -0.511 119.291 119.800 0.003 0.000 2.084 104 Q HA -0.127 4.217 4.340 0.007 0.000 0.202 104 Q C 2.179 178.163 176.000 -0.027 0.000 0.978 104 Q CA 1.656 57.467 55.803 0.013 0.000 0.844 104 Q CB 0.025 28.773 28.738 0.017 0.000 0.898 104 Q HN 0.186 nan 8.270 nan 0.000 0.426 105 V N 0.902 120.769 119.914 -0.077 0.000 2.287 105 V HA -0.287 3.837 4.120 0.007 0.000 0.248 105 V C 2.116 178.052 176.094 -0.264 0.000 1.053 105 V CA 1.836 64.038 62.300 -0.164 0.000 1.027 105 V CB -0.402 31.307 31.823 -0.189 0.000 0.646 105 V HN 0.447 nan 8.190 nan 0.000 0.447 106 M N 0.429 119.904 119.600 -0.209 0.000 2.460 106 M HA -0.073 4.411 4.480 0.007 0.000 0.263 106 M C 1.749 178.140 176.300 0.152 0.000 1.071 106 M CA 1.617 56.848 55.300 -0.114 0.000 1.096 106 M CB -0.297 32.296 32.600 -0.012 0.000 1.408 106 M HN 0.540 nan 8.290 nan 0.000 0.463 107 S N -2.221 113.533 115.700 0.090 0.000 2.568 107 S HA 0.087 4.561 4.470 0.007 0.000 0.232 107 S C 0.256 174.967 174.600 0.184 0.000 0.975 107 S CA -0.491 57.872 58.200 0.271 0.000 0.949 107 S CB -0.329 63.029 63.200 0.264 0.000 0.829 107 S HN 0.508 nan 8.310 nan 0.000 0.479 108 H N 1.045 120.161 119.070 0.076 0.000 2.839 108 H HA -0.104 4.456 4.556 0.007 0.000 0.298 108 H C 0.330 175.621 175.328 -0.063 0.000 1.224 108 H CA 1.075 57.047 56.048 -0.125 0.000 1.144 108 H CB -1.701 27.787 29.762 -0.457 0.000 1.372 108 H HN 0.606 nan 8.280 nan 0.000 0.408 109 R N 0.010 120.566 120.500 0.092 0.000 2.509 109 R HA 0.109 4.453 4.340 0.007 0.000 0.300 109 R C 1.705 178.035 176.300 0.051 0.000 0.985 109 R CA 0.707 56.862 56.100 0.092 0.000 1.092 109 R CB 0.564 30.940 30.300 0.126 0.000 1.237 109 R HN 0.312 nan 8.270 nan 0.000 0.546 110 S N -0.686 115.031 115.700 0.028 0.000 2.496 110 S HA 0.059 4.533 4.470 0.007 0.000 0.224 110 S C 1.628 176.249 174.600 0.034 0.000 0.996 110 S CA 0.600 58.814 58.200 0.023 0.000 0.927 110 S CB 0.340 63.543 63.200 0.006 0.000 0.774 110 S HN 0.439 nan 8.310 nan 0.000 0.524 111 G N 1.045 109.866 108.800 0.036 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 0.007 174.949 174.900 0.071 0.000 0.975 111 G CA 0.290 45.419 45.100 0.049 0.000 0.642 111 G HN 0.556 nan 8.290 nan 0.000 0.536 112 L N 0.520 121.783 121.223 0.067 0.000 2.462 112 L HA 0.317 4.661 4.340 0.007 0.000 0.272 112 L C 1.104 178.044 176.870 0.117 0.000 1.166 112 L CA -0.917 53.986 54.840 0.104 0.000 0.880 112 L CB 0.292 42.405 42.059 0.091 0.000 1.142 112 L HN 0.267 nan 8.230 nan 0.000 0.473 113 Y N 3.381 123.699 120.300 0.029 0.000 2.497 113 Y HA -0.055 4.500 4.550 0.007 0.000 0.334 113 Y C 0.509 176.388 175.900 -0.035 0.000 1.199 113 Y CA -0.203 57.879 58.100 -0.029 0.000 1.425 113 Y CB 0.521 38.943 38.460 -0.063 0.000 1.291 113 Y HN 0.491 nan 8.280 nan 0.000 0.562 114 D N 5.491 125.409 120.400 -0.804 0.000 2.365 114 D HA -0.035 4.609 4.640 0.007 0.000 0.237 114 D C 0.499 176.297 176.300 -0.837 0.000 1.190 114 D CA -0.179 53.424 54.000 -0.661 0.000 0.867 114 D CB 0.048 40.541 40.800 -0.510 0.000 1.050 114 D HN 0.677 nan 8.370 nan 0.000 0.491 115 Y N 1.590 121.764 120.300 -0.210 0.000 2.384 115 Y HA -0.202 4.352 4.550 0.007 0.000 0.289 115 Y C 2.041 177.858 175.900 -0.138 0.000 1.152 115 Y CA 1.447 59.516 58.100 -0.053 0.000 1.258 115 Y CB -1.235 37.235 38.460 0.016 0.000 0.979 115 Y HN 0.295 nan 8.280 nan 0.000 0.549 116 T N -2.377 111.748 114.554 -0.715 0.000 3.035 116 T HA -0.121 4.233 4.350 0.007 0.000 0.268 116 T C 1.357 175.881 174.700 -0.292 0.000 1.109 116 T CA 1.150 62.978 62.100 -0.453 0.000 1.119 116 T CB -0.764 67.982 68.868 -0.204 0.000 0.900 116 T HN 0.633 nan 8.240 nan 0.000 0.503 117 N N 1.350 119.884 118.700 -0.277 0.000 2.309 117 N HA -0.099 4.645 4.740 0.007 0.000 0.182 117 N C 0.987 176.472 175.510 -0.042 0.000 1.018 117 N CA 1.235 54.199 53.050 -0.144 0.000 0.876 117 N CB -0.089 38.278 38.487 -0.199 0.000 0.972 117 N HN 0.459 nan 8.380 nan 0.000 0.434 118 D N 0.861 121.251 120.400 -0.016 0.000 2.183 118 D HA 0.009 4.654 4.640 0.007 0.000 0.205 118 D C 1.970 178.211 176.300 -0.098 0.000 0.962 118 D CA 0.724 54.750 54.000 0.044 0.000 0.849 118 D CB -0.051 40.846 40.800 0.161 0.000 0.978 118 D HN 0.228 nan 8.370 nan 0.000 0.488 119 M N -0.545 118.867 119.600 -0.313 0.000 2.175 119 M HA -0.074 4.410 4.480 0.007 0.000 0.264 119 M C 0.445 176.370 176.300 -0.625 0.000 1.063 119 M CA 1.169 56.087 55.300 -0.636 0.000 1.119 119 M CB 0.042 31.851 32.600 -1.319 0.000 1.377 119 M HN -0.084 nan 8.290 nan 0.000 0.415 120 F N -0.873 119.031 119.950 -0.077 0.000 2.855 120 F HA 0.438 4.969 4.527 0.007 0.000 0.317 120 F C 1.573 177.349 175.800 -0.040 0.000 1.169 120 F CA -0.692 57.259 58.000 -0.082 0.000 1.299 120 F CB -1.240 37.669 39.000 -0.153 0.000 0.962 120 F HN -0.042 nan 8.300 nan 0.000 0.506 121 A N -0.564 122.303 122.820 0.078 0.000 1.978 121 A HA -0.132 4.192 4.320 0.007 0.000 0.220 121 A C 1.147 178.775 177.584 0.074 0.000 1.170 121 A CA 1.247 53.325 52.037 0.067 0.000 0.636 121 A CB -0.324 18.706 19.000 0.050 0.000 0.810 121 A HN 0.434 nan 8.150 nan 0.000 0.448 122 Q N -1.152 118.700 119.800 0.086 0.000 2.331 122 Q HA 0.365 4.709 4.340 0.007 0.000 0.267 122 Q C 0.321 176.388 176.000 0.113 0.000 1.006 122 Q CA -0.242 55.609 55.803 0.081 0.000 0.818 122 Q CB 1.712 30.490 28.738 0.066 0.000 1.276 122 Q HN 0.313 nan 8.270 nan 0.000 0.450 123 T N 0.809 115.412 114.554 0.082 0.000 2.643 123 T HA -0.125 4.229 4.350 0.007 0.000 0.264 123 T C 1.713 176.471 174.700 0.097 0.000 1.045 123 T CA 1.303 63.440 62.100 0.061 0.000 1.155 123 T CB 0.088 68.953 68.868 -0.006 0.000 0.863 123 T HN 0.324 nan 8.240 nan 0.000 0.420 124 V N 2.147 122.114 119.914 0.089 0.000 2.323 124 V HA -0.042 4.082 4.120 0.007 0.000 0.244 124 V C -0.639 175.560 176.094 0.176 0.000 1.041 124 V CA 1.381 63.766 62.300 0.141 0.000 1.025 124 V CB -1.419 30.461 31.823 0.095 0.000 0.656 124 V HN 0.343 nan 8.190 nan 0.000 0.451 125 P HA -0.124 nan 4.420 nan 0.000 0.216 125 P C 1.695 179.073 177.300 0.129 0.000 1.150 125 P CA 1.871 65.034 63.100 0.105 0.000 0.837 125 P CB -0.284 31.461 31.700 0.076 0.000 0.786 126 G N -1.074 107.840 108.800 0.190 0.000 2.408 126 G HA2 -0.272 3.692 3.960 0.007 0.000 0.217 126 G HA3 -0.272 3.692 3.960 0.007 0.000 0.217 126 G C 1.375 176.492 174.900 0.362 0.000 1.150 126 G CA 0.220 45.474 45.100 0.257 0.000 0.776 126 G HN 0.174 nan 8.290 nan 0.000 0.542 127 F N 1.592 121.653 119.950 0.185 0.000 2.095 127 F HA -0.072 4.459 4.527 0.006 0.000 0.298 127 F C 2.425 178.292 175.800 0.111 0.000 1.104 127 F CA 2.033 60.089 58.000 0.093 0.000 1.232 127 F CB -0.332 38.651 39.000 -0.028 0.000 0.987 127 F HN 0.303 nan 8.300 nan 0.000 0.475 128 E N -0.114 120.034 120.200 -0.087 0.000 2.160 128 E HA -0.226 4.128 4.350 0.007 0.000 0.195 128 E C 2.282 178.808 176.600 -0.122 0.000 0.991 128 E CA 1.480 57.773 56.400 -0.179 0.000 0.810 128 E CB -0.192 29.494 29.700 -0.022 0.000 0.742 128 E HN 0.576 nan 8.360 nan 0.000 0.466 129 S N -0.075 115.613 115.700 -0.020 0.000 2.368 129 S HA -0.132 4.342 4.470 0.007 0.000 0.224 129 S C 2.125 176.746 174.600 0.036 0.000 1.029 129 S CA 1.304 59.512 58.200 0.013 0.000 0.988 129 S CB -0.333 62.893 63.200 0.043 0.000 0.838 129 S HN 0.274 nan 8.310 nan 0.000 0.462 130 V N 1.088 121.050 119.914 0.080 0.000 3.471 130 V HA 0.238 4.363 4.120 0.007 0.000 0.258 130 V C 2.459 178.666 176.094 0.187 0.000 1.192 130 V CA 0.476 62.916 62.300 0.233 0.000 1.116 130 V CB -0.913 31.129 31.823 0.365 0.000 0.792 130 V HN 0.588 nan 8.190 nan 0.000 0.459 131 R N 3.360 123.814 120.500 -0.076 0.000 2.127 131 R HA -0.124 4.220 4.340 0.007 0.000 0.238 131 R C 1.432 177.730 176.300 -0.004 0.000 1.134 131 R CA 2.161 58.184 56.100 -0.127 0.000 0.975 131 R CB -0.916 28.957 30.300 -0.711 0.000 0.865 131 R HN 0.707 nan 8.270 nan 0.000 0.447 132 N N 0.545 119.220 118.700 -0.043 0.000 2.234 132 N HA 0.095 4.839 4.740 0.007 0.000 0.227 132 N C -0.716 174.760 175.510 -0.056 0.000 1.151 132 N CA -0.259 52.766 53.050 -0.042 0.000 0.865 132 N CB 0.489 38.938 38.487 -0.064 0.000 1.066 132 N HN 0.155 nan 8.380 nan 0.000 0.515 133 K N 0.312 120.684 120.400 -0.046 0.000 2.110 133 K HA 0.453 4.777 4.320 0.007 0.000 0.263 133 K C -0.777 175.711 176.600 -0.187 0.000 0.975 133 K CA -0.730 55.439 56.287 -0.197 0.000 0.895 133 K CB 2.410 34.698 32.500 -0.353 0.000 1.060 133 K HN -0.162 nan 8.250 nan 0.000 0.448 134 V N 4.304 124.046 119.914 -0.287 0.000 2.384 134 V HA 0.376 4.500 4.120 0.007 0.000 0.287 134 V C -0.798 175.132 176.094 -0.274 0.000 1.020 134 V CA -0.705 61.497 62.300 -0.164 0.000 0.850 134 V CB 0.433 32.184 31.823 -0.120 0.000 0.987 134 V HN 0.532 nan 8.190 nan 0.000 0.436 135 F N 2.180 122.169 119.950 0.066 0.000 2.492 135 F HA 0.600 5.131 4.527 0.007 0.000 0.327 135 F C 0.912 176.698 175.800 -0.024 0.000 1.079 135 F CA -0.504 57.507 58.000 0.018 0.000 0.967 135 F CB 2.005 41.010 39.000 0.009 0.000 1.169 135 F HN 0.542 nan 8.300 nan 0.000 0.472 136 S N 1.126 116.923 115.700 0.163 0.000 2.624 136 S HA 0.208 4.682 4.470 0.007 0.000 0.263 136 S C 0.804 175.424 174.600 0.033 0.000 1.287 136 S CA -0.459 57.782 58.200 0.068 0.000 0.990 136 S CB 0.403 63.658 63.200 0.091 0.000 0.950 136 S HN 0.627 nan 8.310 nan 0.000 0.561 137 Y N 0.420 120.758 120.300 0.064 0.000 2.128 137 Y HA -0.210 4.344 4.550 0.006 0.000 0.284 137 Y C 3.082 178.981 175.900 -0.002 0.000 1.154 137 Y CA 1.976 60.086 58.100 0.017 0.000 1.149 137 Y CB -0.478 37.988 38.460 0.010 0.000 0.976 137 Y HN 0.722 nan 8.280 nan 0.000 0.505 138 Q N 0.800 120.707 119.800 0.179 0.000 2.135 138 Q HA -0.201 4.143 4.340 0.007 0.000 0.204 138 Q C 1.464 177.501 176.000 0.061 0.000 0.981 138 Q CA 2.098 57.960 55.803 0.099 0.000 0.856 138 Q CB -0.369 28.421 28.738 0.086 0.000 0.902 138 Q HN 0.373 nan 8.270 nan 0.000 0.425 139 D N -0.298 120.147 120.400 0.076 0.000 2.123 139 D HA -0.168 4.476 4.640 0.007 0.000 0.196 139 D C 1.853 178.122 176.300 -0.051 0.000 0.992 139 D CA 1.355 55.400 54.000 0.076 0.000 0.833 139 D CB -0.168 40.766 40.800 0.223 0.000 0.954 139 D HN 0.344 nan 8.370 nan 0.000 0.455 140 L N 0.404 121.527 121.223 -0.167 0.000 2.056 140 L HA -0.121 4.223 4.340 0.007 0.000 0.207 140 L C 2.416 179.091 176.870 -0.325 0.000 1.078 140 L CA 0.402 54.931 54.840 -0.518 0.000 0.749 140 L CB -0.266 41.393 42.059 -0.666 0.000 0.901 140 L HN 0.023 nan 8.230 nan 0.000 0.433 141 I N 0.038 120.552 120.570 -0.093 0.000 2.163 141 I HA -0.261 3.913 4.170 0.007 0.000 0.243 141 I C 2.578 178.712 176.117 0.029 0.000 1.085 141 I CA 1.741 63.045 61.300 0.008 0.000 1.347 141 I CB -1.569 36.455 38.000 0.040 0.000 1.044 141 I HN 0.262 nan 8.210 nan 0.000 0.408 142 T N 1.782 116.347 114.554 0.017 0.000 2.720 142 T HA -0.150 4.204 4.350 0.007 0.000 0.268 142 T C 2.146 176.880 174.700 0.056 0.000 1.037 142 T CA 1.189 63.312 62.100 0.038 0.000 1.144 142 T CB -0.364 68.526 68.868 0.036 0.000 0.864 142 T HN 0.247 nan 8.240 nan 0.000 0.444 143 L N 0.750 121.988 121.223 0.025 0.000 2.083 143 L HA -0.104 4.240 4.340 0.007 0.000 0.209 143 L C 2.869 179.877 176.870 0.230 0.000 1.083 143 L CA 1.134 56.029 54.840 0.091 0.000 0.752 143 L CB -0.611 41.449 42.059 0.001 0.000 0.899 143 L HN 0.292 nan 8.230 nan 0.000 0.433 144 S N 0.278 116.122 115.700 0.240 0.000 2.356 144 S HA -0.132 4.342 4.470 0.007 0.000 0.223 144 S C 1.872 176.649 174.600 0.294 0.000 1.032 144 S CA 1.138 59.559 58.200 0.368 0.000 1.005 144 S CB -0.174 63.221 63.200 0.325 0.000 0.867 144 S HN 0.361 nan 8.310 nan 0.000 0.449 145 L N 0.692 122.023 121.223 0.180 0.000 2.552 145 L HA 0.102 4.446 4.340 0.007 0.000 0.227 145 L C 2.234 179.157 176.870 0.088 0.000 1.146 145 L CA 0.505 55.419 54.840 0.124 0.000 0.858 145 L CB -0.318 41.790 42.059 0.081 0.000 0.969 145 L HN 0.293 nan 8.230 nan 0.000 0.451 146 K N -0.638 119.823 120.400 0.101 0.000 2.281 146 K HA -0.143 4.181 4.320 0.007 0.000 0.203 146 K C 1.433 177.951 176.600 -0.136 0.000 1.046 146 K CA 0.921 57.203 56.287 -0.009 0.000 0.938 146 K CB -0.067 32.426 32.500 -0.011 0.000 0.737 146 K HN 0.490 nan 8.250 nan 0.000 0.458 147 H N -0.480 118.513 119.070 -0.129 0.000 2.551 147 H HA 0.124 4.685 4.556 0.007 0.000 0.271 147 H C 1.048 176.301 175.328 -0.124 0.000 0.984 147 H CA 0.280 56.179 56.048 -0.248 0.000 1.164 147 H CB 0.602 29.951 29.762 -0.688 0.000 1.437 147 H HN 0.319 nan 8.280 nan 0.000 0.550 148 G N 1.235 110.065 108.800 0.050 0.000 2.697 148 G HA2 -0.274 3.690 3.960 0.007 0.000 0.240 148 G HA3 -0.274 3.690 3.960 0.007 0.000 0.240 148 G C -0.036 174.924 174.900 0.100 0.000 1.346 148 G CA -0.026 45.106 45.100 0.054 0.000 0.887 148 G HN 0.406 nan 8.290 nan 0.000 0.569 149 V N -3.577 116.388 119.914 0.086 0.000 2.881 149 V HA 0.883 5.007 4.120 0.007 0.000 0.316 149 V C 1.295 177.448 176.094 0.098 0.000 1.070 149 V CA 0.754 63.115 62.300 0.102 0.000 0.976 149 V CB 1.524 33.392 31.823 0.074 0.000 1.038 149 V HN 1.971 nan 8.190 nan 0.000 0.446 150 T N -1.324 113.293 114.554 0.105 0.000 3.044 150 T HA 0.263 4.617 4.350 0.007 0.000 0.250 150 T C 0.481 175.221 174.700 0.067 0.000 1.081 150 T CA 0.508 62.665 62.100 0.095 0.000 1.040 150 T CB -0.785 68.144 68.868 0.102 0.000 0.962 150 T HN 1.092 nan 8.240 nan 0.000 0.506 151 N N -0.096 118.639 118.700 0.059 0.000 3.185 151 N HA 0.425 5.169 4.740 0.007 0.000 0.238 151 N C -1.299 174.239 175.510 0.047 0.000 1.451 151 N CA -0.841 52.239 53.050 0.051 0.000 0.888 151 N CB 1.288 39.805 38.487 0.051 0.000 1.413 151 N HN 0.153 nan 8.380 nan 0.000 0.511 152 A N 0.278 123.123 122.820 0.043 0.000 2.425 152 A HA 0.433 4.757 4.320 0.007 0.000 0.242 152 A C -2.256 175.351 177.584 0.039 0.000 1.077 152 A CA -0.807 51.253 52.037 0.038 0.000 0.781 152 A CB -0.784 18.237 19.000 0.035 0.000 1.020 152 A HN 0.512 nan 8.150 nan 0.000 0.494 153 P HA 0.199 nan 4.420 nan 0.000 0.260 153 P C 1.008 178.330 177.300 0.037 0.000 1.185 153 P CA 2.018 65.138 63.100 0.032 0.000 0.763 153 P CB 0.414 32.129 31.700 0.024 0.000 0.776 154 G N 3.324 112.151 108.800 0.045 0.000 2.205 154 G HA2 -0.345 3.619 3.960 0.007 0.000 0.261 154 G HA3 -0.345 3.619 3.960 0.007 0.000 0.261 154 G C 1.063 176.004 174.900 0.069 0.000 0.980 154 G CA 0.343 45.476 45.100 0.056 0.000 0.632 154 G HN 0.664 nan 8.290 nan 0.000 0.533 155 A N -0.602 122.256 122.820 0.064 0.000 2.072 155 A HA 0.778 5.102 4.320 0.007 0.000 0.216 155 A C 1.311 178.945 177.584 0.084 0.000 1.156 155 A CA 1.868 53.945 52.037 0.066 0.000 0.701 155 A CB 0.006 19.038 19.000 0.054 0.000 0.816 155 A HN 2.228 nan 8.150 nan 0.000 0.458 156 A N -1.618 121.261 122.820 0.097 0.000 2.547 156 A HA 0.529 4.853 4.320 0.007 0.000 0.297 156 A C -1.177 176.503 177.584 0.160 0.000 1.056 156 A CA -0.521 51.588 52.037 0.120 0.000 0.688 156 A CB 0.406 19.458 19.000 0.087 0.000 1.282 156 A HN 0.541 nan 8.150 nan 0.000 0.400 157 Y N 1.865 122.216 120.300 0.085 0.000 2.359 157 Y HA 0.533 5.087 4.550 0.007 0.000 0.334 157 Y C 0.395 176.342 175.900 0.078 0.000 1.058 157 Y CA 0.675 58.834 58.100 0.098 0.000 1.244 157 Y CB 0.938 39.468 38.460 0.117 0.000 1.187 157 Y HN 0.727 nan 8.280 nan 0.000 0.510 158 S N 6.963 122.314 115.700 -0.582 0.000 2.609 158 S HA 0.188 4.662 4.470 0.007 0.000 0.250 158 S C -1.528 172.737 174.600 -0.558 0.000 1.112 158 S CA -0.596 57.325 58.200 -0.465 0.000 1.102 158 S CB -0.185 62.918 63.200 -0.162 0.000 1.124 158 S HN 0.690 nan 8.310 nan 0.000 0.460 159 Y N 3.893 123.668 120.300 -0.874 0.000 2.712 159 Y HA 0.407 4.961 4.550 0.007 0.000 0.333 159 Y C 0.351 175.960 175.900 -0.485 0.000 1.225 159 Y CA 1.259 58.825 58.100 -0.891 0.000 1.499 159 Y CB 0.595 38.640 38.460 -0.691 0.000 1.288 159 Y HN 0.591 nan 8.280 nan 0.000 0.575 160 S N 5.434 120.838 115.700 -0.493 0.000 2.649 160 S HA 0.251 4.726 4.470 0.007 0.000 0.274 160 S C 0.120 174.699 174.600 -0.035 0.000 1.176 160 S CA -0.964 57.157 58.200 -0.132 0.000 0.988 160 S CB 0.614 63.779 63.200 -0.057 0.000 1.071 160 S HN 0.901 nan 8.310 nan 0.000 0.478 161 N N 2.651 121.364 118.700 0.022 0.000 2.205 161 N HA -0.111 4.634 4.740 0.007 0.000 0.186 161 N C 1.386 177.057 175.510 0.269 0.000 1.015 161 N CA 1.836 54.984 53.050 0.163 0.000 0.862 161 N CB -0.326 38.228 38.487 0.112 0.000 0.986 161 N HN 0.700 nan 8.380 nan 0.000 0.429 162 T N 1.799 116.492 114.554 0.231 0.000 2.737 162 T HA -0.107 4.247 4.350 0.007 0.000 0.269 162 T C 1.575 176.394 174.700 0.198 0.000 1.040 162 T CA 0.940 63.240 62.100 0.333 0.000 1.142 162 T CB -0.188 68.839 68.868 0.266 0.000 0.861 162 T HN 0.293 nan 8.240 nan 0.000 0.456 163 N N 0.707 119.498 118.700 0.151 0.000 2.149 163 N HA -0.043 4.701 4.740 0.007 0.000 0.188 163 N C 1.270 176.689 175.510 -0.151 0.000 1.019 163 N CA 1.128 54.175 53.050 -0.005 0.000 0.857 163 N CB -0.401 38.068 38.487 -0.030 0.000 0.997 163 N HN 0.405 nan 8.380 nan 0.000 0.426 164 F N 0.106 120.099 119.950 0.070 0.000 2.776 164 F HA 0.134 4.665 4.527 0.006 0.000 0.300 164 F C 2.020 177.893 175.800 0.122 0.000 1.116 164 F CA -0.139 57.911 58.000 0.084 0.000 1.375 164 F CB 0.023 39.093 39.000 0.117 0.000 1.109 164 F HN -0.214 nan 8.300 nan 0.000 0.585 165 V N -0.813 119.258 119.914 0.261 0.000 2.307 165 V HA -0.252 3.872 4.120 0.007 0.000 0.245 165 V C 2.290 178.409 176.094 0.042 0.000 1.045 165 V CA 1.610 64.060 62.300 0.249 0.000 1.024 165 V CB -0.699 31.292 31.823 0.281 0.000 0.651 165 V HN 0.131 nan 8.190 nan 0.000 0.449 166 V N 0.561 120.465 119.914 -0.018 0.000 2.324 166 V HA -0.320 3.804 4.120 0.007 0.000 0.250 166 V C 2.741 178.705 176.094 -0.217 0.000 1.060 166 V CA 2.148 64.376 62.300 -0.120 0.000 1.042 166 V CB -1.314 30.444 31.823 -0.108 0.000 0.650 166 V HN 0.569 nan 8.190 nan 0.000 0.450 167 A N 0.583 123.244 122.820 -0.266 0.000 1.883 167 A HA -0.144 4.180 4.320 0.007 0.000 0.217 167 A C 2.448 179.891 177.584 -0.236 0.000 1.186 167 A CA 2.150 54.013 52.037 -0.289 0.000 0.624 167 A CB -1.307 17.465 19.000 -0.379 0.000 0.822 167 A HN 0.545 nan 8.150 nan 0.000 0.444 168 G N -1.140 107.525 108.800 -0.226 0.000 2.422 168 G HA2 -0.227 3.737 3.960 0.007 0.000 0.218 168 G HA3 -0.227 3.737 3.960 0.007 0.000 0.218 168 G C 1.654 176.123 174.900 -0.719 0.000 1.146 168 G CA 1.150 46.018 45.100 -0.387 0.000 0.769 168 G HN 0.457 nan 8.290 nan 0.000 0.547 169 M N -0.218 118.893 119.600 -0.815 0.000 2.117 169 M HA 0.063 4.547 4.480 0.007 0.000 0.262 169 M C 2.500 178.594 176.300 -0.343 0.000 1.065 169 M CA 1.141 56.071 55.300 -0.616 0.000 1.114 169 M CB -0.153 32.206 32.600 -0.400 0.000 1.361 169 M HN 0.209 nan 8.290 nan 0.000 0.408 170 L N -0.255 120.796 121.223 -0.287 0.000 2.017 170 L HA -0.245 4.099 4.340 0.007 0.000 0.208 170 L C 2.274 178.993 176.870 -0.252 0.000 1.073 170 L CA 1.307 56.002 54.840 -0.241 0.000 0.745 170 L CB -0.597 41.313 42.059 -0.248 0.000 0.894 170 L HN 0.334 nan 8.230 nan 0.000 0.432 171 I N -0.329 120.085 120.570 -0.260 0.000 2.163 171 I HA -0.308 3.866 4.170 0.007 0.000 0.243 171 I C 2.494 178.477 176.117 -0.222 0.000 1.085 171 I CA 1.485 62.642 61.300 -0.238 0.000 1.347 171 I CB -0.333 37.516 38.000 -0.251 0.000 1.044 171 I HN 0.313 nan 8.210 nan 0.000 0.408 172 E N 0.526 120.589 120.200 -0.229 0.000 2.072 172 E HA -0.258 4.096 4.350 0.007 0.000 0.191 172 E C 2.070 178.583 176.600 -0.144 0.000 0.985 172 E CA 0.975 57.279 56.400 -0.160 0.000 0.801 172 E CB -0.050 29.581 29.700 -0.116 0.000 0.750 172 E HN 0.226 nan 8.360 nan 0.000 0.452 173 K N 1.422 121.733 120.400 -0.149 0.000 2.026 173 K HA -0.099 4.225 4.320 0.007 0.000 0.208 173 K C 1.919 178.445 176.600 -0.123 0.000 1.048 173 K CA 1.143 57.364 56.287 -0.109 0.000 0.929 173 K CB -0.231 32.217 32.500 -0.087 0.000 0.713 173 K HN 0.058 nan 8.250 nan 0.000 0.439 174 L N 0.129 121.255 121.223 -0.161 0.000 2.313 174 L HA -0.021 4.324 4.340 0.007 0.000 0.214 174 L C 2.063 178.819 176.870 -0.189 0.000 1.119 174 L CA 1.415 56.156 54.840 -0.165 0.000 0.809 174 L CB -0.502 41.425 42.059 -0.220 0.000 0.933 174 L HN 0.410 nan 8.230 nan 0.000 0.449 175 T N -4.633 109.781 114.554 -0.233 0.000 3.037 175 T HA 0.174 4.528 4.350 0.007 0.000 0.252 175 T C 1.561 175.939 174.700 -0.537 0.000 1.073 175 T CA 0.557 62.447 62.100 -0.350 0.000 1.091 175 T CB 0.511 69.193 68.868 -0.310 0.000 0.935 175 T HN 0.358 nan 8.240 nan 0.000 0.488 176 G N 1.198 109.799 108.800 -0.331 0.000 2.153 176 G HA2 -0.229 3.735 3.960 0.007 0.000 0.252 176 G HA3 -0.229 3.735 3.960 0.007 0.000 0.252 176 G C -0.085 174.703 174.900 -0.186 0.000 0.994 176 G CA 0.571 45.517 45.100 -0.256 0.000 0.698 176 G HN 0.844 nan 8.290 nan 0.000 0.521 177 H N -0.436 118.594 119.070 -0.067 0.000 2.771 177 H HA 0.654 5.215 4.556 0.008 0.000 0.367 177 H C 0.653 175.934 175.328 -0.080 0.000 1.172 177 H CA -0.506 55.501 56.048 -0.069 0.000 1.186 177 H CB 1.578 31.286 29.762 -0.089 0.000 1.790 177 H HN 0.365 nan 8.280 nan 0.000 0.556 178 S N 0.157 115.908 115.700 0.085 0.000 2.593 178 S HA 0.002 4.476 4.470 0.007 0.000 0.269 178 S C 1.628 176.156 174.600 -0.121 0.000 1.334 178 S CA -0.204 58.004 58.200 0.015 0.000 1.015 178 S CB 0.987 64.217 63.200 0.049 0.000 0.912 178 S HN 0.605 nan 8.310 nan 0.000 0.541 179 V N -0.297 119.489 119.914 -0.213 0.000 2.407 179 V HA -0.053 4.071 4.120 0.007 0.000 0.248 179 V C 2.592 178.236 176.094 -0.750 0.000 1.055 179 V CA 1.810 63.739 62.300 -0.619 0.000 1.049 179 V CB -2.051 29.320 31.823 -0.753 0.000 0.662 179 V HN 1.035 nan 8.190 nan 0.000 0.455 180 A N 0.764 123.383 122.820 -0.336 0.000 1.883 180 A HA -0.191 4.133 4.320 0.007 0.000 0.217 180 A C 2.378 179.883 177.584 -0.132 0.000 1.186 180 A CA 2.819 54.811 52.037 -0.076 0.000 0.624 180 A CB -1.434 17.705 19.000 0.232 0.000 0.822 180 A HN 0.571 nan 8.150 nan 0.000 0.444 181 T N -0.146 114.330 114.554 -0.130 0.000 2.746 181 T HA -0.113 4.241 4.350 0.007 0.000 0.267 181 T C 1.858 176.442 174.700 -0.193 0.000 1.039 181 T CA 1.520 63.535 62.100 -0.142 0.000 1.142 181 T CB -0.225 68.552 68.868 -0.152 0.000 0.866 181 T HN 0.470 nan 8.240 nan 0.000 0.444 182 E N 0.434 120.489 120.200 -0.242 0.000 2.072 182 E HA -0.068 4.286 4.350 0.007 0.000 0.191 182 E C 2.078 178.517 176.600 -0.269 0.000 0.985 182 E CA 1.039 57.301 56.400 -0.230 0.000 0.801 182 E CB -0.410 29.134 29.700 -0.261 0.000 0.750 182 E HN 0.572 nan 8.360 nan 0.000 0.452 183 Y N 1.234 121.285 120.300 -0.414 0.000 2.181 183 Y HA -0.196 4.357 4.550 0.006 0.000 0.288 183 Y C 2.650 177.957 175.900 -0.988 0.000 1.146 183 Y CA 1.272 58.917 58.100 -0.758 0.000 1.164 183 Y CB -0.892 36.908 38.460 -1.101 0.000 0.982 183 Y HN 0.097 nan 8.280 nan 0.000 0.515 184 Q N 0.585 120.058 119.800 -0.546 0.000 2.046 184 Q HA -0.151 4.193 4.340 0.007 0.000 0.200 184 Q C 1.634 177.549 176.000 -0.142 0.000 0.975 184 Q CA 2.178 57.801 55.803 -0.300 0.000 0.836 184 Q CB -0.450 28.246 28.738 -0.070 0.000 0.896 184 Q HN 0.592 nan 8.270 nan 0.000 0.428 185 N N -1.068 117.555 118.700 -0.127 0.000 2.270 185 N HA -0.043 4.701 4.740 0.007 0.000 0.181 185 N C 1.525 177.008 175.510 -0.045 0.000 1.016 185 N CA 0.770 53.778 53.050 -0.070 0.000 0.870 185 N CB 0.056 38.497 38.487 -0.076 0.000 0.979 185 N HN 0.130 nan 8.380 nan 0.000 0.431 186 R N -0.303 120.163 120.500 -0.058 0.000 2.223 186 R HA 0.255 4.599 4.340 0.007 0.000 0.198 186 R C 1.157 177.474 176.300 0.029 0.000 0.984 186 R CA 0.549 56.642 56.100 -0.013 0.000 1.018 186 R CB 0.485 30.778 30.300 -0.012 0.000 0.945 186 R HN 0.256 nan 8.270 nan 0.000 0.479 187 I N -2.119 118.468 120.570 0.028 0.000 3.685 187 I HA 0.043 4.217 4.170 0.007 0.000 0.258 187 I C 0.962 177.231 176.117 0.254 0.000 1.135 187 I CA -0.018 61.378 61.300 0.160 0.000 1.436 187 I CB -0.127 38.027 38.000 0.256 0.000 1.670 187 I HN -0.152 nan 8.210 nan 0.000 0.424 188 F N 1.932 121.914 119.950 0.052 0.000 2.102 188 F HA -0.135 4.395 4.527 0.005 0.000 0.298 188 F C 2.725 178.510 175.800 -0.024 0.000 1.105 188 F CA 1.524 59.512 58.000 -0.021 0.000 1.239 188 F CB -1.854 37.087 39.000 -0.099 0.000 0.991 188 F HN 0.010 nan 8.300 nan 0.000 0.474 189 T N 1.080 115.732 114.554 0.163 0.000 2.732 189 T HA -0.057 4.297 4.350 0.007 0.000 0.261 189 T C -0.350 174.390 174.700 0.068 0.000 1.040 189 T CA 1.422 63.572 62.100 0.084 0.000 1.145 189 T CB -1.234 67.662 68.868 0.048 0.000 0.866 189 T HN 0.075 nan 8.240 nan 0.000 0.427 190 P HA 0.038 nan 4.420 nan 0.000 0.218 190 P C 1.130 178.465 177.300 0.059 0.000 1.148 190 P CA 0.937 64.067 63.100 0.050 0.000 0.822 190 P CB -0.155 31.571 31.700 0.044 0.000 0.784 191 L N -1.861 119.415 121.223 0.088 0.000 2.592 191 L HA 0.147 4.491 4.340 0.007 0.000 0.227 191 L C 0.608 177.515 176.870 0.062 0.000 1.127 191 L CA 0.087 54.976 54.840 0.082 0.000 0.884 191 L CB -0.914 41.221 42.059 0.126 0.000 1.065 191 L HN 0.127 nan 8.230 nan 0.000 0.457 192 N N 1.462 120.193 118.700 0.052 0.000 2.738 192 N HA -0.192 4.552 4.740 0.007 0.000 0.249 192 N C -0.234 175.273 175.510 -0.006 0.000 1.047 192 N CA -0.159 52.904 53.050 0.022 0.000 0.707 192 N CB -0.611 37.888 38.487 0.019 0.000 0.937 192 N HN 0.327 nan 8.380 nan 0.000 0.545 193 L N 2.248 123.457 121.223 -0.023 0.000 2.395 193 L HA 0.089 4.433 4.340 0.007 0.000 0.268 193 L C 2.017 178.735 176.870 -0.253 0.000 1.223 193 L CA 0.077 54.845 54.840 -0.120 0.000 1.093 193 L CB 0.001 41.973 42.059 -0.146 0.000 1.349 193 L HN 0.314 nan 8.230 nan 0.000 0.427 194 T N -3.959 110.490 114.554 -0.175 0.000 3.072 194 T HA -0.080 4.274 4.350 0.007 0.000 0.266 194 T C 0.889 175.443 174.700 -0.243 0.000 1.127 194 T CA 0.561 62.554 62.100 -0.178 0.000 1.107 194 T CB -0.006 68.828 68.868 -0.057 0.000 0.910 194 T HN 0.358 nan 8.240 nan 0.000 0.513 195 D N 1.122 121.364 120.400 -0.263 0.000 2.402 195 D HA 0.166 4.810 4.640 0.007 0.000 0.216 195 D C -0.195 175.853 176.300 -0.419 0.000 1.128 195 D CA 0.140 54.042 54.000 -0.162 0.000 0.833 195 D CB 0.687 41.446 40.800 -0.068 0.000 0.971 195 D HN 0.364 nan 8.370 nan 0.000 0.503 196 T N 0.588 114.580 114.554 -0.936 0.000 2.807 196 T HA 0.548 4.903 4.350 0.007 0.000 0.279 196 T C -0.457 173.307 174.700 -1.560 0.000 0.993 196 T CA -0.372 61.067 62.100 -1.101 0.000 0.970 196 T CB 1.089 69.248 68.868 -1.182 0.000 0.950 196 T HN -0.200 nan 8.240 nan 0.000 0.441 197 F N 1.222 120.780 119.950 -0.652 0.000 2.626 197 F HA 0.545 5.074 4.527 0.004 0.000 0.311 197 F C -0.967 174.807 175.800 -0.043 0.000 1.088 197 F CA -1.294 56.549 58.000 -0.262 0.000 0.949 197 F CB 1.780 40.677 39.000 -0.172 0.000 1.322 197 F HN 0.513 nan 8.300 nan 0.000 0.461 198 Y N 1.772 122.245 120.300 0.288 0.000 2.373 198 Y HA 0.495 5.048 4.550 0.006 0.000 0.327 198 Y C -0.200 175.821 175.900 0.201 0.000 1.036 198 Y CA -0.846 57.389 58.100 0.226 0.000 1.265 198 Y CB 1.477 40.148 38.460 0.352 0.000 1.108 198 Y HN 0.424 nan 8.280 nan 0.000 0.471 199 V N 1.539 121.402 119.914 -0.085 0.000 3.380 199 V HA 0.241 4.366 4.120 0.007 0.000 0.307 199 V C 0.384 176.402 176.094 -0.125 0.000 1.434 199 V CA 0.011 62.285 62.300 -0.044 0.000 1.075 199 V CB -1.116 30.659 31.823 -0.080 0.000 0.954 199 V HN 0.845 nan 8.190 nan 0.000 0.444 200 H N 3.935 122.768 119.070 -0.395 0.000 3.115 200 H HA 0.178 4.738 4.556 0.007 0.000 0.324 200 H C -1.420 173.841 175.328 -0.112 0.000 1.007 200 H CA 0.134 56.000 56.048 -0.303 0.000 1.385 200 H CB 1.184 30.674 29.762 -0.453 0.000 1.351 200 H HN 0.305 nan 8.280 nan 0.000 0.592 201 P HA 0.084 nan 4.420 nan 0.000 0.254 201 P C -0.510 176.618 177.300 -0.287 0.000 1.494 201 P CA -0.233 62.444 63.100 -0.705 0.000 0.961 201 P CB 0.153 31.436 31.700 -0.694 0.000 1.493 202 D N 1.191 121.466 120.400 -0.209 0.000 2.443 202 D HA 0.002 4.646 4.640 0.007 0.000 0.239 202 D C 1.338 177.564 176.300 -0.123 0.000 1.136 202 D CA 0.575 54.490 54.000 -0.142 0.000 0.879 202 D CB 1.174 41.900 40.800 -0.123 0.000 1.195 202 D HN 0.034 nan 8.370 nan 0.000 0.443 203 T N -0.506 113.992 114.554 -0.093 0.000 3.044 203 T HA 0.128 4.482 4.350 0.007 0.000 0.250 203 T C 0.914 175.561 174.700 -0.088 0.000 1.081 203 T CA -0.320 61.741 62.100 -0.065 0.000 1.040 203 T CB -0.018 68.831 68.868 -0.031 0.000 0.962 203 T HN 0.100 nan 8.240 nan 0.000 0.506 204 V N 2.480 122.325 119.914 -0.116 0.000 2.583 204 V HA 0.339 4.463 4.120 0.007 0.000 0.287 204 V C 0.343 176.290 176.094 -0.246 0.000 1.051 204 V CA -0.802 61.406 62.300 -0.153 0.000 1.010 204 V CB 0.977 32.726 31.823 -0.123 0.000 0.988 204 V HN 0.445 nan 8.190 nan 0.000 0.478 205 I N 6.881 127.224 120.570 -0.378 0.000 2.312 205 I HA 0.291 4.466 4.170 0.007 0.000 0.291 205 I C -2.188 173.676 176.117 -0.422 0.000 1.031 205 I CA -1.798 59.204 61.300 -0.497 0.000 1.293 205 I CB 1.363 38.908 38.000 -0.758 0.000 1.403 205 I HN 0.440 nan 8.210 nan 0.000 0.484 206 P HA 0.196 nan 4.420 nan 0.000 0.268 206 P C 0.427 177.584 177.300 -0.239 0.000 1.204 206 P CA 0.524 63.362 63.100 -0.436 0.000 0.768 206 P CB 0.704 31.857 31.700 -0.912 0.000 0.842 207 G N 2.425 111.182 108.800 -0.071 0.000 2.750 207 G HA2 -0.176 3.788 3.960 0.007 0.000 0.228 207 G HA3 -0.176 3.788 3.960 0.007 0.000 0.228 207 G C -0.552 174.439 174.900 0.151 0.000 1.367 207 G CA -0.641 44.478 45.100 0.030 0.000 0.871 207 G HN 0.570 nan 8.290 nan 0.000 0.560 208 T N 2.587 117.197 114.554 0.093 0.000 2.834 208 T HA 0.530 4.884 4.350 0.007 0.000 0.298 208 T C 0.369 175.145 174.700 0.127 0.000 0.966 208 T CA 1.038 63.169 62.100 0.051 0.000 1.141 208 T CB 0.137 69.022 68.868 0.029 0.000 0.905 208 T HN 0.975 nan 8.240 nan 0.000 0.535 209 H N -0.251 118.855 119.070 0.060 0.000 2.980 209 H HA 0.696 5.256 4.556 0.006 0.000 0.367 209 H C -0.857 174.554 175.328 0.138 0.000 1.206 209 H CA -1.352 54.755 56.048 0.099 0.000 1.126 209 H CB 1.148 30.951 29.762 0.068 0.000 1.838 209 H HN 0.626 nan 8.280 nan 0.000 0.552 210 A N 2.214 125.236 122.820 0.337 0.000 2.401 210 A HA 0.187 4.511 4.320 0.007 0.000 0.259 210 A C 0.029 177.843 177.584 0.384 0.000 1.103 210 A CA -0.563 51.652 52.037 0.297 0.000 0.789 210 A CB -0.281 18.913 19.000 0.324 0.000 1.035 210 A HN 0.669 nan 8.150 nan 0.000 0.491 211 N N 0.624 119.431 118.700 0.178 0.000 2.503 211 N HA 0.452 5.196 4.740 0.007 0.000 0.267 211 N C 0.316 175.562 175.510 -0.439 0.000 1.214 211 N CA 0.650 53.678 53.050 -0.037 0.000 0.959 211 N CB 1.007 39.382 38.487 -0.188 0.000 1.142 211 N HN 0.789 nan 8.380 nan 0.000 0.455 212 G N 0.199 108.531 108.800 -0.780 0.000 2.371 212 G HA2 0.515 4.480 3.960 0.007 0.000 0.326 212 G HA3 0.515 4.480 3.960 0.007 0.000 0.326 212 G C -1.447 172.797 174.900 -1.092 0.000 1.127 212 G CA -0.239 44.126 45.100 -1.225 0.000 0.885 212 G HN 0.408 nan 8.290 nan 0.000 0.477 213 Y N 1.329 121.378 120.300 -0.417 0.000 2.363 213 Y HA 0.326 4.880 4.550 0.007 0.000 0.325 213 Y C -0.074 175.643 175.900 -0.306 0.000 0.984 213 Y CA -0.914 57.019 58.100 -0.280 0.000 1.248 213 Y CB 2.036 40.379 38.460 -0.195 0.000 1.116 213 Y HN 0.468 nan 8.280 nan 0.000 0.470 214 L N 3.770 124.862 121.223 -0.218 0.000 2.319 214 L HA 0.422 4.766 4.340 0.007 0.000 0.280 214 L C 0.171 176.960 176.870 -0.135 0.000 1.099 214 L CA 0.357 55.041 54.840 -0.260 0.000 0.828 214 L CB 0.645 42.464 42.059 -0.399 0.000 1.150 214 L HN 0.568 nan 8.230 nan 0.000 0.442 215 T N 7.905 122.383 114.554 -0.128 0.000 2.794 215 T HA 0.330 4.684 4.350 0.007 0.000 0.296 215 T C -2.365 172.301 174.700 -0.057 0.000 0.949 215 T CA -0.785 61.272 62.100 -0.071 0.000 1.101 215 T CB 0.614 69.448 68.868 -0.057 0.000 0.905 215 T HN 0.518 nan 8.240 nan 0.000 0.516 216 P HA 0.224 nan 4.420 nan 0.000 0.274 216 P C 0.299 177.594 177.300 -0.008 0.000 1.246 216 P CA -0.395 62.698 63.100 -0.013 0.000 0.795 216 P CB 0.869 32.569 31.700 0.001 0.000 1.006 217 D N -0.332 120.070 120.400 0.003 0.000 2.219 217 D HA -0.088 4.556 4.640 0.007 0.000 0.205 217 D C 0.043 176.348 176.300 0.008 0.000 0.970 217 D CA 1.372 55.377 54.000 0.008 0.000 0.851 217 D CB -0.117 40.693 40.800 0.017 0.000 0.943 217 D HN 0.466 nan 8.370 nan 0.000 0.488 218 E N 0.508 120.712 120.200 0.008 0.000 2.257 218 E HA 0.377 4.731 4.350 0.007 0.000 0.278 218 E C -0.181 176.420 176.600 0.002 0.000 1.049 218 E CA -0.209 56.195 56.400 0.006 0.000 0.876 218 E CB 0.878 30.583 29.700 0.008 0.000 1.035 218 E HN 0.070 nan 8.360 nan 0.000 0.419 219 A N 2.990 125.811 122.820 0.001 0.000 2.565 219 A HA 0.391 4.715 4.320 0.007 0.000 0.237 219 A C 1.505 179.086 177.584 -0.005 0.000 1.053 219 A CA 0.577 52.612 52.037 -0.002 0.000 0.755 219 A CB -0.442 18.557 19.000 -0.002 0.000 0.980 219 A HN 0.963 nan 8.150 nan 0.000 0.506 220 G N 1.538 110.333 108.800 -0.009 0.000 2.184 220 G HA2 -0.027 3.938 3.960 0.007 0.000 0.264 220 G HA3 -0.027 3.938 3.960 0.007 0.000 0.264 220 G C 0.936 175.829 174.900 -0.012 0.000 0.975 220 G CA 0.733 45.825 45.100 -0.013 0.000 0.642 220 G HN 1.995 nan 8.290 nan 0.000 0.536 221 G N 0.010 108.805 108.800 -0.009 0.000 2.569 221 G HA2 0.663 4.628 3.960 0.007 0.000 0.249 221 G HA3 0.663 4.628 3.960 0.007 0.000 0.249 221 G C 0.631 175.525 174.900 -0.010 0.000 1.216 221 G CA 0.544 45.641 45.100 -0.006 0.000 0.845 221 G HN 1.572 nan 8.290 nan 0.000 0.568 222 A N 0.674 123.491 122.820 -0.006 0.000 2.462 222 A HA 0.442 4.766 4.320 0.007 0.000 0.243 222 A C 0.697 178.279 177.584 -0.002 0.000 1.076 222 A CA -0.281 51.751 52.037 -0.008 0.000 0.773 222 A CB 0.056 19.056 19.000 0.000 0.000 1.010 222 A HN 0.641 nan 8.150 nan 0.000 0.493 223 L N 2.075 123.291 121.223 -0.010 0.000 2.439 223 L HA 0.252 4.596 4.340 0.007 0.000 0.269 223 L C -0.201 176.708 176.870 0.065 0.000 1.179 223 L CA -0.405 54.444 54.840 0.015 0.000 0.828 223 L CB 0.663 42.720 42.059 -0.003 0.000 1.106 223 L HN 0.413 nan 8.230 nan 0.000 0.467 224 V N 1.311 121.263 119.914 0.063 0.000 2.398 224 V HA 0.130 4.254 4.120 0.007 0.000 0.286 224 V C 0.009 176.131 176.094 0.045 0.000 1.026 224 V CA -0.698 61.640 62.300 0.064 0.000 0.868 224 V CB 1.604 33.449 31.823 0.036 0.000 0.982 224 V HN 0.644 nan 8.190 nan 0.000 0.443 225 D N 3.539 123.983 120.400 0.073 0.000 2.358 225 D HA 0.064 4.708 4.640 0.007 0.000 0.258 225 D C 0.860 177.102 176.300 -0.097 0.000 1.223 225 D CA 0.257 54.200 54.000 -0.094 0.000 0.886 225 D CB 1.415 42.215 40.800 0.001 0.000 1.120 225 D HN 0.675 nan 8.370 nan 0.000 0.482 226 S N 1.240 116.771 115.700 -0.282 0.000 2.663 226 S HA 0.042 4.516 4.470 0.007 0.000 0.243 226 S C 1.425 176.000 174.600 -0.041 0.000 1.009 226 S CA -0.445 57.600 58.200 -0.258 0.000 0.988 226 S CB 0.374 63.053 63.200 -0.869 0.000 0.896 226 S HN 0.368 nan 8.310 nan 0.000 0.502 227 T N 2.766 117.284 114.554 -0.059 0.000 2.635 227 T HA -0.105 4.249 4.350 0.007 0.000 0.267 227 T C 0.457 175.237 174.700 0.133 0.000 1.040 227 T CA 1.426 63.571 62.100 0.075 0.000 1.156 227 T CB -0.294 68.606 68.868 0.054 0.000 0.863 227 T HN 0.591 nan 8.240 nan 0.000 0.430 228 E N 2.212 122.488 120.200 0.126 0.000 2.055 228 E HA 0.387 4.741 4.350 0.007 0.000 0.274 228 E C -0.242 176.447 176.600 0.147 0.000 0.949 228 E CA -0.429 56.026 56.400 0.091 0.000 0.775 228 E CB 0.788 30.519 29.700 0.052 0.000 1.097 228 E HN 0.561 nan 8.360 nan 0.000 0.404 229 Q N 0.019 119.904 119.800 0.142 0.000 2.534 229 Q HA 0.301 4.646 4.340 0.007 0.000 0.290 229 Q C 0.338 176.405 176.000 0.112 0.000 0.991 229 Q CA -0.824 55.084 55.803 0.175 0.000 0.783 229 Q CB 0.868 29.835 28.738 0.382 0.000 1.470 229 Q HN 0.302 nan 8.270 nan 0.000 0.406 230 T N -2.731 111.893 114.554 0.118 0.000 2.985 230 T HA -0.003 4.351 4.350 0.007 0.000 0.266 230 T C 1.114 175.870 174.700 0.093 0.000 1.076 230 T CA 0.856 62.997 62.100 0.068 0.000 1.135 230 T CB -0.481 68.428 68.868 0.068 0.000 0.890 230 T HN 1.003 nan 8.240 nan 0.000 0.480 231 V N 1.184 121.167 119.914 0.114 0.000 3.883 231 V HA -0.269 3.855 4.120 0.007 0.000 0.217 231 V C 1.816 177.747 176.094 -0.272 0.000 0.472 231 V CA 0.834 63.017 62.300 -0.197 0.000 0.955 231 V CB -3.315 28.360 31.823 -0.246 0.000 1.038 231 V HN 0.653 nan 8.190 nan 0.000 1.215 232 S N 0.545 116.315 115.700 0.117 0.000 2.453 232 S HA -0.093 4.381 4.470 0.007 0.000 0.231 232 S C 1.470 176.205 174.600 0.225 0.000 1.005 232 S CA 1.221 59.582 58.200 0.268 0.000 0.949 232 S CB -0.172 63.333 63.200 0.508 0.000 0.774 232 S HN 1.003 nan 8.310 nan 0.000 0.510 233 W N 0.578 122.087 121.300 0.348 0.000 2.611 233 W HA 0.284 4.948 4.660 0.008 0.000 0.251 233 W C 1.246 177.906 176.519 0.236 0.000 1.265 233 W CA 0.671 58.113 57.345 0.162 0.000 1.295 233 W CB -0.780 28.838 29.460 0.263 0.000 1.129 233 W HN 0.394 nan 8.180 nan 0.000 0.630 234 A N -0.135 122.399 122.820 -0.477 0.000 1.975 234 A HA 0.093 4.417 4.320 0.007 0.000 0.197 234 A C 1.451 178.963 177.584 -0.120 0.000 1.537 234 A CA 0.827 52.673 52.037 -0.318 0.000 0.972 234 A CB -0.075 18.437 19.000 -0.813 0.000 1.019 234 A HN 0.175 nan 8.150 nan 0.000 0.488 235 Q N -0.633 119.031 119.800 -0.228 0.000 2.015 235 Q HA -0.323 4.021 4.340 0.007 0.000 0.393 235 Q C 1.445 177.599 176.000 0.257 0.000 0.701 235 Q CA 2.149 57.906 55.803 -0.076 0.000 0.921 235 Q CB -1.529 27.044 28.738 -0.274 0.000 2.909 235 Q HN 0.899 nan 8.270 nan 0.000 0.814 236 S N 0.051 115.957 115.700 0.343 0.000 2.603 236 S HA 0.245 4.719 4.470 0.007 0.000 0.229 236 S C 1.346 176.151 174.600 0.341 0.000 0.972 236 S CA 0.753 59.173 58.200 0.366 0.000 0.935 236 S CB 0.271 63.658 63.200 0.312 0.000 0.769 236 S HN 0.617 nan 8.310 nan 0.000 0.536 237 A N 0.646 123.632 122.820 0.276 0.000 2.220 237 A HA 0.665 4.989 4.320 0.007 0.000 0.211 237 A C 1.638 179.286 177.584 0.106 0.000 1.176 237 A CA 0.417 52.597 52.037 0.238 0.000 0.834 237 A CB -0.112 19.062 19.000 0.290 0.000 0.868 237 A HN 0.764 nan 8.150 nan 0.000 0.488 238 G N -2.510 106.315 108.800 0.041 0.000 3.988 238 G HA2 0.354 4.318 3.960 0.007 0.000 0.195 238 G HA3 0.354 4.318 3.960 0.007 0.000 0.195 238 G C 0.644 175.480 174.900 -0.106 0.000 1.060 238 G CA 0.734 45.801 45.100 -0.055 0.000 0.847 238 G HN 0.729 nan 8.290 nan 0.000 0.515 239 A N 0.391 123.184 122.820 -0.045 0.000 2.387 239 A HA 0.663 4.988 4.320 0.007 0.000 0.234 239 A C 0.767 178.256 177.584 -0.157 0.000 1.253 239 A CA -0.002 51.936 52.037 -0.166 0.000 0.894 239 A CB 0.254 19.066 19.000 -0.315 0.000 0.963 239 A HN 0.283 nan 8.150 nan 0.000 0.508 240 V N 1.061 120.920 119.914 -0.091 0.000 2.715 240 V HA 0.135 4.259 4.120 0.007 0.000 0.299 240 V C 0.142 176.062 176.094 -0.290 0.000 1.054 240 V CA 0.458 62.632 62.300 -0.211 0.000 1.077 240 V CB 1.062 32.574 31.823 -0.519 0.000 0.972 240 V HN 0.406 nan 8.190 nan 0.000 0.484 241 I N 3.692 124.084 120.570 -0.296 0.000 2.412 241 I HA 0.560 4.735 4.170 0.007 0.000 0.296 241 I C 0.277 176.145 176.117 -0.416 0.000 0.987 241 I CA 0.502 61.611 61.300 -0.317 0.000 1.180 241 I CB 1.800 39.696 38.000 -0.173 0.000 1.340 241 I HN 0.731 nan 8.210 nan 0.000 0.455 242 S N 2.976 118.331 115.700 -0.576 0.000 2.929 242 S HA 0.733 5.207 4.470 0.007 0.000 0.311 242 S C -1.162 173.031 174.600 -0.678 0.000 1.213 242 S CA -0.331 57.531 58.200 -0.565 0.000 0.908 242 S CB 1.544 64.438 63.200 -0.510 0.000 1.287 242 S HN 0.729 nan 8.310 nan 0.000 0.594 243 S N -0.376 115.074 115.700 -0.417 0.000 2.661 243 S HA 0.482 4.957 4.470 0.007 0.000 0.285 243 S C 0.970 175.641 174.600 0.118 0.000 1.138 243 S CA 0.266 58.388 58.200 -0.131 0.000 0.855 243 S CB 0.661 63.865 63.200 0.007 0.000 1.136 243 S HN 1.059 nan 8.310 nan 0.000 0.484 244 T N -1.503 113.271 114.554 0.365 0.000 2.788 244 T HA -0.194 4.160 4.350 0.007 0.000 0.268 244 T C 1.683 176.513 174.700 0.217 0.000 1.044 244 T CA 1.604 63.906 62.100 0.337 0.000 1.139 244 T CB -0.741 68.300 68.868 0.289 0.000 0.867 244 T HN 0.708 nan 8.240 nan 0.000 0.454 245 Q N 0.893 120.787 119.800 0.156 0.000 2.084 245 Q HA -0.181 4.163 4.340 0.007 0.000 0.202 245 Q C 1.769 177.836 176.000 0.111 0.000 0.978 245 Q CA 1.977 57.852 55.803 0.120 0.000 0.844 245 Q CB -0.223 28.567 28.738 0.087 0.000 0.898 245 Q HN 0.482 nan 8.270 nan 0.000 0.426 246 D N 0.279 120.723 120.400 0.073 0.000 2.144 246 D HA -0.100 4.544 4.640 0.007 0.000 0.200 246 D C 1.933 178.313 176.300 0.133 0.000 0.978 246 D CA 0.838 54.869 54.000 0.051 0.000 0.833 246 D CB -0.082 40.678 40.800 -0.066 0.000 0.961 246 D HN 0.294 nan 8.370 nan 0.000 0.470 247 L N 0.622 121.952 121.223 0.179 0.000 2.093 247 L HA -0.148 4.196 4.340 0.007 0.000 0.208 247 L C 1.859 178.964 176.870 0.392 0.000 1.085 247 L CA 0.921 55.952 54.840 0.318 0.000 0.755 247 L CB -0.317 41.982 42.059 0.399 0.000 0.904 247 L HN -0.066 nan 8.230 nan 0.000 0.435 248 D N -0.271 120.311 120.400 0.303 0.000 2.104 248 D HA -0.161 4.483 4.640 0.007 0.000 0.194 248 D C 2.177 178.605 176.300 0.212 0.000 0.994 248 D CA 1.677 55.837 54.000 0.267 0.000 0.830 248 D CB -0.229 40.688 40.800 0.196 0.000 0.959 248 D HN 0.201 nan 8.370 nan 0.000 0.452 249 T N 0.390 115.044 114.554 0.167 0.000 2.708 249 T HA -0.163 4.191 4.350 0.007 0.000 0.266 249 T C 1.699 176.461 174.700 0.104 0.000 1.037 249 T CA 0.857 63.029 62.100 0.120 0.000 1.146 249 T CB -0.469 68.460 68.868 0.102 0.000 0.865 249 T HN 0.133 nan 8.240 nan 0.000 0.435 250 F N 1.180 121.094 119.950 -0.060 0.000 2.075 250 F HA -0.027 4.504 4.527 0.007 0.000 0.297 250 F C 1.688 177.307 175.800 -0.301 0.000 1.113 250 F CA 1.111 58.959 58.000 -0.254 0.000 1.218 250 F CB -0.547 38.181 39.000 -0.454 0.000 0.984 250 F HN 0.095 nan 8.300 nan 0.000 0.472 251 F N -0.229 119.643 119.950 -0.131 0.000 2.259 251 F HA -0.054 4.478 4.527 0.008 0.000 0.298 251 F C 2.945 178.658 175.800 -0.144 0.000 1.088 251 F CA 1.303 59.161 58.000 -0.237 0.000 1.358 251 F CB -1.279 37.705 39.000 -0.027 0.000 1.040 251 F HN 0.065 nan 8.300 nan 0.000 0.505 252 S N 0.084 115.847 115.700 0.106 0.000 2.368 252 S HA -0.198 4.276 4.470 0.007 0.000 0.225 252 S C 2.367 176.954 174.600 -0.022 0.000 1.030 252 S CA 1.260 59.500 58.200 0.066 0.000 0.999 252 S CB -0.518 62.734 63.200 0.087 0.000 0.844 252 S HN 0.291 nan 8.310 nan 0.000 0.459 253 A N 1.330 124.098 122.820 -0.087 0.000 1.902 253 A HA 0.014 4.338 4.320 0.007 0.000 0.217 253 A C 2.158 179.634 177.584 -0.179 0.000 1.181 253 A CA 1.646 53.614 52.037 -0.116 0.000 0.623 253 A CB -0.921 18.015 19.000 -0.108 0.000 0.818 253 A HN 0.573 nan 8.150 nan 0.000 0.443 254 L N -0.911 120.117 121.223 -0.325 0.000 1.989 254 L HA -0.158 4.186 4.340 0.007 0.000 0.211 254 L C 2.283 179.059 176.870 -0.157 0.000 1.071 254 L CA 2.220 56.866 54.840 -0.323 0.000 0.749 254 L CB -0.477 41.281 42.059 -0.502 0.000 0.890 254 L HN 0.298 nan 8.230 nan 0.000 0.431 255 M N -0.697 118.850 119.600 -0.089 0.000 2.319 255 M HA -0.009 4.475 4.480 0.007 0.000 0.265 255 M C 2.235 178.501 176.300 -0.058 0.000 1.068 255 M CA 1.423 56.688 55.300 -0.059 0.000 1.118 255 M CB -1.566 31.034 32.600 -0.001 0.000 1.395 255 M HN 0.606 nan 8.290 nan 0.000 0.435 256 S N -0.963 114.710 115.700 -0.045 0.000 2.593 256 S HA 0.337 4.811 4.470 0.007 0.000 0.217 256 S C 1.384 175.958 174.600 -0.044 0.000 0.966 256 S CA 0.435 58.616 58.200 -0.033 0.000 0.914 256 S CB -0.317 62.875 63.200 -0.014 0.000 0.776 256 S HN 0.639 nan 8.310 nan 0.000 0.523 257 G N 1.023 109.786 108.800 -0.063 0.000 2.131 257 G HA2 -0.217 3.747 3.960 0.007 0.000 0.201 257 G HA3 -0.217 3.747 3.960 0.007 0.000 0.201 257 G C 0.415 175.281 174.900 -0.056 0.000 1.000 257 G CA 0.195 45.258 45.100 -0.061 0.000 0.680 257 G HN 0.542 nan 8.290 nan 0.000 0.514 258 Q N -0.900 118.862 119.800 -0.063 0.000 2.392 258 Q HA 0.400 4.744 4.340 0.007 0.000 0.203 258 Q C 2.187 178.156 176.000 -0.052 0.000 0.917 258 Q CA 0.416 56.189 55.803 -0.050 0.000 0.939 258 Q CB 0.314 29.026 28.738 -0.042 0.000 1.063 258 Q HN 0.624 nan 8.270 nan 0.000 0.516 259 L N 0.087 121.265 121.223 -0.074 0.000 2.766 259 L HA 0.357 4.701 4.340 0.007 0.000 0.242 259 L C 0.333 177.174 176.870 -0.048 0.000 1.136 259 L CA -0.052 54.749 54.840 -0.065 0.000 0.933 259 L CB 0.453 42.444 42.059 -0.113 0.000 1.241 259 L HN 0.221 nan 8.230 nan 0.000 0.522 260 M N -3.054 116.516 119.600 -0.050 0.000 3.012 260 M HA 0.364 4.848 4.480 0.007 0.000 0.272 260 M C -0.653 175.621 176.300 -0.043 0.000 1.187 260 M CA -0.765 54.509 55.300 -0.042 0.000 0.813 260 M CB 1.519 34.093 32.600 -0.045 0.000 1.626 260 M HN -0.122 nan 8.290 nan 0.000 0.507 261 S N 0.893 116.570 115.700 -0.039 0.000 2.584 261 S HA 0.530 5.004 4.470 0.007 0.000 0.270 261 S C 1.102 175.675 174.600 -0.045 0.000 1.346 261 S CA 0.021 58.199 58.200 -0.038 0.000 1.018 261 S CB 1.151 64.331 63.200 -0.033 0.000 0.899 261 S HN 1.101 nan 8.310 nan 0.000 0.542 262 A N 2.472 125.266 122.820 -0.043 0.000 1.908 262 A HA 0.073 4.397 4.320 0.007 0.000 0.218 262 A C 2.454 180.006 177.584 -0.053 0.000 1.181 262 A CA 2.022 54.031 52.037 -0.048 0.000 0.627 262 A CB -1.744 17.232 19.000 -0.040 0.000 0.818 262 A HN 1.425 nan 8.150 nan 0.000 0.445 263 A N -1.408 121.385 122.820 -0.045 0.000 1.883 263 A HA -0.197 4.127 4.320 0.007 0.000 0.217 263 A C 2.124 179.674 177.584 -0.055 0.000 1.186 263 A CA 2.053 54.062 52.037 -0.046 0.000 0.624 263 A CB -0.469 18.509 19.000 -0.037 0.000 0.822 263 A HN 0.469 nan 8.150 nan 0.000 0.444 264 Q N -1.160 118.608 119.800 -0.053 0.000 2.123 264 Q HA 0.012 4.356 4.340 0.007 0.000 0.199 264 Q C 1.959 177.915 176.000 -0.073 0.000 0.966 264 Q CA 1.012 56.781 55.803 -0.057 0.000 0.845 264 Q CB -0.501 28.209 28.738 -0.046 0.000 0.907 264 Q HN 0.570 nan 8.270 nan 0.000 0.439 265 L N 0.085 121.261 121.223 -0.078 0.000 2.083 265 L HA -0.088 4.257 4.340 0.007 0.000 0.209 265 L C 1.849 178.641 176.870 -0.129 0.000 1.083 265 L CA 1.973 56.754 54.840 -0.099 0.000 0.752 265 L CB -0.778 41.224 42.059 -0.094 0.000 0.899 265 L HN 0.172 nan 8.230 nan 0.000 0.433 266 A N -1.368 121.383 122.820 -0.115 0.000 1.930 266 A HA -0.181 4.143 4.320 0.007 0.000 0.217 266 A C 2.115 179.599 177.584 -0.167 0.000 1.175 266 A CA 1.329 53.285 52.037 -0.136 0.000 0.627 266 A CB -0.442 18.500 19.000 -0.096 0.000 0.815 266 A HN 0.556 nan 8.150 nan 0.000 0.443 267 Q N -0.843 118.880 119.800 -0.129 0.000 2.084 267 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 267 Q C 2.059 177.955 176.000 -0.173 0.000 0.978 267 Q CA 1.629 57.356 55.803 -0.126 0.000 0.844 267 Q CB -0.552 28.138 28.738 -0.079 0.000 0.898 267 Q HN 0.798 nan 8.270 nan 0.000 0.426 268 M N 0.233 119.731 119.600 -0.170 0.000 2.358 268 M HA -0.156 4.328 4.480 0.007 0.000 0.264 268 M C 0.839 176.899 176.300 -0.400 0.000 1.064 268 M CA 1.346 56.536 55.300 -0.182 0.000 1.093 268 M CB 0.227 32.760 32.600 -0.112 0.000 1.401 268 M HN 0.121 nan 8.290 nan 0.000 0.440 269 Q N -0.061 119.407 119.800 -0.553 0.000 2.189 269 Q HA 0.133 4.477 4.340 0.007 0.000 0.221 269 Q C -0.538 174.674 176.000 -1.313 0.000 0.848 269 Q CA -0.148 54.979 55.803 -1.126 0.000 1.007 269 Q CB 0.501 28.893 28.738 -0.578 0.000 1.116 269 Q HN 0.523 nan 8.270 nan 0.000 0.481 270 Q N 0.583 119.926 119.800 -0.762 0.000 2.344 270 Q HA 0.074 4.418 4.340 0.007 0.000 0.253 270 Q C -1.186 174.577 176.000 -0.396 0.000 1.050 270 Q CA -0.098 55.417 55.803 -0.480 0.000 0.912 270 Q CB 0.400 29.011 28.738 -0.211 0.000 1.258 270 Q HN 0.226 nan 8.270 nan 0.000 0.443 271 W N 2.174 123.509 121.300 0.059 0.000 2.322 271 W HA 0.194 4.858 4.660 0.006 0.000 0.307 271 W C 0.288 176.845 176.519 0.064 0.000 1.220 271 W CA -0.670 56.713 57.345 0.063 0.000 1.210 271 W CB 0.970 30.457 29.460 0.046 0.000 1.223 271 W HN 0.282 nan 8.180 nan 0.000 0.511 272 T N 2.755 117.506 114.554 0.328 0.000 2.806 272 T HA 0.177 4.531 4.350 0.007 0.000 0.290 272 T C 0.276 175.043 174.700 0.112 0.000 0.966 272 T CA -0.526 61.701 62.100 0.212 0.000 1.060 272 T CB 0.708 69.725 68.868 0.249 0.000 0.927 272 T HN 0.218 nan 8.240 nan 0.000 0.485 273 T N 3.215 117.805 114.554 0.061 0.000 2.888 273 T HA 0.125 4.479 4.350 0.007 0.000 0.301 273 T C 1.396 176.001 174.700 -0.159 0.000 1.001 273 T CA -0.365 61.725 62.100 -0.017 0.000 1.147 273 T CB 0.703 69.582 68.868 0.018 0.000 0.931 273 T HN 0.357 nan 8.240 nan 0.000 0.541 274 V N 3.117 122.894 119.914 -0.228 0.000 2.627 274 V HA 0.158 4.282 4.120 0.007 0.000 0.239 274 V C 0.835 176.883 176.094 -0.076 0.000 1.077 274 V CA 0.827 62.945 62.300 -0.303 0.000 1.103 274 V CB -0.236 31.410 31.823 -0.294 0.000 0.802 274 V HN 1.005 nan 8.190 nan 0.000 0.482 275 N N -1.908 116.749 118.700 -0.071 0.000 3.364 275 N HA 0.061 4.806 4.740 0.007 0.000 0.294 275 N C 0.510 175.985 175.510 -0.057 0.000 1.562 275 N CA 0.160 53.186 53.050 -0.041 0.000 0.862 275 N CB 0.650 39.118 38.487 -0.032 0.000 1.691 275 N HN -0.072 nan 8.380 nan 0.000 0.572 276 S N -2.289 113.379 115.700 -0.052 0.000 2.515 276 S HA -0.023 4.451 4.470 0.007 0.000 0.231 276 S C 0.804 175.352 174.600 -0.086 0.000 0.987 276 S CA 1.219 59.385 58.200 -0.057 0.000 0.936 276 S CB -1.103 62.069 63.200 -0.045 0.000 0.766 276 S HN 0.912 nan 8.310 nan 0.000 0.528 277 T N -1.983 112.506 114.554 -0.109 0.000 3.200 277 T HA 0.423 4.777 4.350 0.007 0.000 0.284 277 T C -0.108 174.472 174.700 -0.200 0.000 1.009 277 T CA -0.598 61.411 62.100 -0.151 0.000 0.907 277 T CB 0.026 68.806 68.868 -0.147 0.000 1.120 277 T HN 0.376 nan 8.240 nan 0.000 0.534 278 Q N -0.257 119.432 119.800 -0.185 0.000 2.377 278 Q HA 0.648 4.993 4.340 0.007 0.000 0.279 278 Q C -0.985 174.893 176.000 -0.204 0.000 1.049 278 Q CA -1.218 54.454 55.803 -0.218 0.000 0.825 278 Q CB 2.514 31.159 28.738 -0.155 0.000 1.401 278 Q HN 0.433 nan 8.270 nan 0.000 0.404 279 G N 0.318 108.963 108.800 -0.258 0.000 2.658 279 G HA2 0.631 4.595 3.960 0.007 0.000 0.292 279 G HA3 0.631 4.595 3.960 0.007 0.000 0.292 279 G C -2.243 172.717 174.900 0.100 0.000 1.320 279 G CA -0.334 44.707 45.100 -0.099 0.000 0.933 279 G HN 0.450 nan 8.290 nan 0.000 0.476 280 Y N -0.044 120.381 120.300 0.210 0.000 2.361 280 Y HA 0.559 5.113 4.550 0.007 0.000 0.337 280 Y C 0.716 176.919 175.900 0.505 0.000 0.965 280 Y CA 0.052 58.370 58.100 0.363 0.000 1.091 280 Y CB 2.102 40.726 38.460 0.274 0.000 1.182 280 Y HN 0.784 nan 8.280 nan 0.000 0.450 281 G N 3.828 112.822 108.800 0.322 0.000 3.380 281 G HA2 0.286 4.250 3.960 0.007 0.000 0.188 281 G HA3 0.286 4.250 3.960 0.007 0.000 0.188 281 G C -0.931 174.067 174.900 0.164 0.000 1.892 281 G CA -0.659 44.454 45.100 0.022 0.000 0.912 281 G HN 0.503 nan 8.290 nan 0.000 0.609 282 L N 1.188 122.449 121.223 0.063 0.000 2.313 282 L HA 0.497 4.841 4.340 0.007 0.000 0.273 282 L C 0.971 178.002 176.870 0.269 0.000 1.028 282 L CA 0.036 54.996 54.840 0.201 0.000 0.871 282 L CB 1.103 43.221 42.059 0.098 0.000 1.242 282 L HN 0.834 nan 8.230 nan 0.000 0.434 283 G N 2.851 111.943 108.800 0.486 0.000 2.273 283 G HA2 -0.268 3.696 3.960 0.007 0.000 0.280 283 G HA3 -0.268 3.696 3.960 0.007 0.000 0.280 283 G C -0.749 174.255 174.900 0.173 0.000 1.047 283 G CA 0.304 45.611 45.100 0.346 0.000 0.869 283 G HN 0.454 nan 8.290 nan 0.000 0.502 284 L N -1.191 119.925 121.223 -0.179 0.000 2.549 284 L HA 0.729 5.073 4.340 0.007 0.000 0.259 284 L C -0.285 176.407 176.870 -0.296 0.000 0.934 284 L CA -0.951 53.871 54.840 -0.030 0.000 0.865 284 L CB 1.544 43.692 42.059 0.148 0.000 1.352 284 L HN 0.226 nan 8.230 nan 0.000 0.410 285 R N 3.067 123.452 120.500 -0.192 0.000 2.604 285 R HA 0.646 4.990 4.340 0.007 0.000 0.287 285 R C -0.860 175.395 176.300 -0.075 0.000 0.970 285 R CA -0.940 55.075 56.100 -0.142 0.000 0.946 285 R CB 2.131 32.364 30.300 -0.111 0.000 1.127 285 R HN 0.535 nan 8.270 nan 0.000 0.473 286 R N 2.203 122.467 120.500 -0.394 0.000 2.445 286 R HA 0.369 4.713 4.340 0.007 0.000 0.308 286 R C -0.834 175.148 176.300 -0.531 0.000 0.961 286 R CA -0.612 55.044 56.100 -0.741 0.000 0.862 286 R CB 1.151 30.541 30.300 -1.518 0.000 1.144 286 R HN 0.564 nan 8.270 nan 0.000 0.447 287 R N 2.545 122.699 120.500 -0.576 0.000 2.534 287 R HA 0.283 4.627 4.340 0.007 0.000 0.301 287 R C -1.282 174.696 176.300 -0.538 0.000 0.961 287 R CA -0.930 54.852 56.100 -0.530 0.000 0.871 287 R CB 1.827 31.735 30.300 -0.653 0.000 1.170 287 R HN 0.529 nan 8.270 nan 0.000 0.446 288 D N 3.976 124.132 120.400 -0.406 0.000 2.317 288 D HA 0.242 4.886 4.640 0.007 0.000 0.234 288 D C 0.166 176.299 176.300 -0.277 0.000 1.112 288 D CA -0.209 53.589 54.000 -0.336 0.000 0.840 288 D CB 1.330 41.974 40.800 -0.260 0.000 1.078 288 D HN 0.201 nan 8.370 nan 0.000 0.486 289 L N 0.893 121.954 121.223 -0.269 0.000 2.439 289 L HA 0.186 4.531 4.340 0.007 0.000 0.259 289 L C 1.994 178.776 176.870 -0.147 0.000 1.129 289 L CA -0.591 54.123 54.840 -0.210 0.000 0.803 289 L CB 0.925 42.860 42.059 -0.206 0.000 1.161 289 L HN 0.363 nan 8.230 nan 0.000 0.462 290 S N -0.642 114.988 115.700 -0.117 0.000 2.419 290 S HA -0.160 4.314 4.470 0.007 0.000 0.233 290 S C 1.468 176.025 174.600 -0.072 0.000 1.016 290 S CA 0.865 59.012 58.200 -0.089 0.000 0.974 290 S CB -0.744 62.411 63.200 -0.076 0.000 0.786 290 S HN 0.853 nan 8.310 nan 0.000 0.492 291 c N 0.460 119.020 118.600 -0.067 0.000 2.578 291 c HA 0.768 5.342 4.570 0.007 0.000 0.285 291 c C 1.828 175.887 174.090 -0.051 0.000 1.297 291 c CA -0.642 55.658 56.329 -0.048 0.000 1.690 291 c CB -1.352 41.139 42.510 -0.031 0.000 1.773 291 c HN 1.000 nan 8.230 nan 0.000 0.594 292 G N 0.959 109.715 108.800 -0.073 0.000 2.141 292 G HA2 -0.204 3.760 3.960 0.007 0.000 0.242 292 G HA3 -0.204 3.760 3.960 0.007 0.000 0.242 292 G C -0.230 174.622 174.900 -0.080 0.000 0.982 292 G CA 0.238 45.296 45.100 -0.071 0.000 0.662 292 G HN 0.687 nan 8.290 nan 0.000 0.527 293 I N 1.568 122.075 120.570 -0.105 0.000 2.385 293 I HA 0.458 4.632 4.170 0.007 0.000 0.294 293 I C 0.439 176.414 176.117 -0.237 0.000 0.988 293 I CA -0.542 60.680 61.300 -0.129 0.000 1.265 293 I CB 1.770 39.709 38.000 -0.102 0.000 1.388 293 I HN 0.072 nan 8.210 nan 0.000 0.480 294 S N 5.059 120.596 115.700 -0.271 0.000 2.565 294 S HA 0.695 5.169 4.470 0.007 0.000 0.290 294 S C -0.333 173.838 174.600 -0.714 0.000 1.150 294 S CA -0.707 57.193 58.200 -0.499 0.000 1.058 294 S CB 2.038 64.934 63.200 -0.506 0.000 1.032 294 S HN 0.476 nan 8.310 nan 0.000 0.510 295 V N 0.212 119.547 119.914 -0.965 0.000 3.102 295 V HA 0.790 4.914 4.120 0.007 0.000 0.312 295 V C -2.040 173.549 176.094 -0.841 0.000 1.135 295 V CA -0.961 60.814 62.300 -0.876 0.000 1.022 295 V CB 1.242 32.515 31.823 -0.917 0.000 1.056 295 V HN 0.832 nan 8.190 nan 0.000 0.436 296 Y N 0.898 121.240 120.300 0.070 0.000 2.421 296 Y HA 0.939 5.493 4.550 0.007 0.000 0.339 296 Y C 0.623 176.415 175.900 -0.182 0.000 0.996 296 Y CA 0.252 58.391 58.100 0.065 0.000 1.046 296 Y CB 2.334 40.842 38.460 0.080 0.000 1.226 296 Y HN 1.307 nan 8.280 nan 0.000 0.445 297 G N 0.891 109.436 108.800 -0.425 0.000 2.564 297 G HA2 0.240 4.204 3.960 0.007 0.000 0.139 297 G HA3 0.240 4.204 3.960 0.007 0.000 0.139 297 G C -2.011 172.273 174.900 -1.028 0.000 1.147 297 G CA -0.563 43.713 45.100 -1.372 0.000 1.031 297 G HN 0.656 nan 8.290 nan 0.000 0.482 298 H N -0.309 117.932 119.070 -1.381 0.000 3.037 298 H HA 0.596 5.156 4.556 0.007 0.000 0.336 298 H C -0.586 174.547 175.328 -0.326 0.000 1.323 298 H CA 0.489 56.246 56.048 -0.485 0.000 1.159 298 H CB 1.855 31.604 29.762 -0.022 0.000 1.882 298 H HN 0.920 nan 8.280 nan 0.000 0.535 299 T N 0.038 114.670 114.554 0.130 0.000 2.944 299 T HA 0.715 5.069 4.350 0.007 0.000 0.284 299 T C 0.403 175.241 174.700 0.230 0.000 1.010 299 T CA -0.661 61.484 62.100 0.074 0.000 1.025 299 T CB 2.018 70.802 68.868 -0.140 0.000 1.079 299 T HN 0.638 nan 8.240 nan 0.000 0.516 300 G N -0.041 108.831 108.800 0.119 0.000 2.638 300 G HA2 0.584 4.548 3.960 0.007 0.000 0.302 300 G HA3 0.584 4.548 3.960 0.007 0.000 0.302 300 G C -1.205 173.811 174.900 0.193 0.000 1.365 300 G CA -0.808 44.401 45.100 0.181 0.000 0.987 300 G HN 0.809 nan 8.290 nan 0.000 0.495 301 T N 0.838 115.517 114.554 0.208 0.000 2.965 301 T HA 0.559 4.913 4.350 0.007 0.000 0.306 301 T C -0.969 173.847 174.700 0.193 0.000 0.991 301 T CA -0.417 61.820 62.100 0.227 0.000 1.001 301 T CB 1.421 70.432 68.868 0.238 0.000 0.984 301 T HN 0.715 nan 8.240 nan 0.000 0.446 302 V N 3.242 123.262 119.914 0.177 0.000 3.040 302 V HA 0.542 4.666 4.120 0.007 0.000 0.312 302 V C -1.101 175.050 176.094 0.095 0.000 1.115 302 V CA -1.075 61.363 62.300 0.229 0.000 0.998 302 V CB 2.366 34.342 31.823 0.255 0.000 1.042 302 V HN 0.816 nan 8.190 nan 0.000 0.433 303 Q N 2.683 122.490 119.800 0.012 0.000 2.239 303 Q HA 0.445 4.789 4.340 0.007 0.000 0.286 303 Q C 1.025 176.847 176.000 -0.296 0.000 1.102 303 Q CA 1.541 57.173 55.803 -0.285 0.000 0.936 303 Q CB 0.434 28.806 28.738 -0.610 0.000 1.127 303 Q HN 1.506 nan 8.270 nan 0.000 0.380 304 G N 1.962 110.512 108.800 -0.416 0.000 2.157 304 G HA2 -0.283 3.681 3.960 0.007 0.000 0.248 304 G HA3 -0.283 3.681 3.960 0.007 0.000 0.248 304 G C -0.666 173.818 174.900 -0.694 0.000 0.979 304 G CA -0.251 44.505 45.100 -0.572 0.000 0.650 304 G HN 0.526 nan 8.290 nan 0.000 0.529 305 Y N -1.036 119.129 120.300 -0.224 0.000 2.361 305 Y HA 0.602 5.156 4.550 0.007 0.000 0.328 305 Y C -0.708 175.147 175.900 -0.075 0.000 1.044 305 Y CA -1.311 56.724 58.100 -0.108 0.000 1.085 305 Y CB 1.378 39.855 38.460 0.028 0.000 1.194 305 Y HN 0.083 nan 8.280 nan 0.000 0.438 306 Y N 1.893 122.275 120.300 0.137 0.000 2.331 306 Y HA 0.556 5.110 4.550 0.007 0.000 0.338 306 Y C 0.149 176.103 175.900 0.090 0.000 0.976 306 Y CA -1.300 56.853 58.100 0.088 0.000 1.137 306 Y CB 1.965 40.474 38.460 0.080 0.000 1.172 306 Y HN 0.465 nan 8.280 nan 0.000 0.478 307 T N 4.145 118.844 114.554 0.241 0.000 2.829 307 T HA 0.517 4.871 4.350 0.007 0.000 0.280 307 T C -1.333 173.425 174.700 0.098 0.000 0.999 307 T CA -0.670 61.560 62.100 0.216 0.000 0.983 307 T CB 0.680 69.743 68.868 0.325 0.000 0.968 307 T HN 0.243 nan 8.240 nan 0.000 0.446 308 Y N 0.973 121.413 120.300 0.233 0.000 2.376 308 Y HA 0.619 5.173 4.550 0.007 0.000 0.340 308 Y C 0.017 176.096 175.900 0.298 0.000 0.965 308 Y CA -0.998 57.289 58.100 0.313 0.000 1.078 308 Y CB 1.885 40.516 38.460 0.284 0.000 1.193 308 Y HN 0.800 nan 8.280 nan 0.000 0.452 309 A N 4.603 127.576 122.820 0.254 0.000 2.499 309 A HA 0.800 5.124 4.320 0.007 0.000 0.280 309 A C -1.773 175.498 177.584 -0.521 0.000 1.135 309 A CA -0.431 51.652 52.037 0.077 0.000 0.744 309 A CB 0.112 19.259 19.000 0.245 0.000 1.213 309 A HN 0.572 nan 8.150 nan 0.000 0.434 310 F N 0.917 120.856 119.950 -0.018 0.000 2.613 310 F HA 0.793 5.324 4.527 0.007 0.000 0.310 310 F C 0.374 176.262 175.800 0.147 0.000 1.085 310 F CA -0.213 57.728 58.000 -0.098 0.000 0.945 310 F CB 2.565 41.520 39.000 -0.074 0.000 1.298 310 F HN 0.766 nan 8.300 nan 0.000 0.455 311 A N 0.745 123.727 122.820 0.271 0.000 2.469 311 A HA 0.771 5.095 4.320 0.007 0.000 0.299 311 A C -0.523 177.225 177.584 0.273 0.000 1.098 311 A CA -0.569 51.689 52.037 0.369 0.000 0.737 311 A CB 1.192 20.368 19.000 0.293 0.000 1.312 311 A HN 0.845 nan 8.150 nan 0.000 0.414 312 S N 0.272 116.166 115.700 0.323 0.000 2.596 312 S HA 0.179 4.653 4.470 0.007 0.000 0.260 312 S C 0.996 175.747 174.600 0.252 0.000 1.336 312 S CA 0.474 58.817 58.200 0.238 0.000 0.993 312 S CB 0.626 63.992 63.200 0.277 0.000 0.923 312 S HN 0.820 nan 8.310 nan 0.000 0.567 313 K N 0.980 121.516 120.400 0.227 0.000 2.152 313 K HA -0.159 4.166 4.320 0.007 0.000 0.206 313 K C 1.120 177.698 176.600 -0.036 0.000 1.048 313 K CA 2.067 58.350 56.287 -0.007 0.000 0.933 313 K CB -0.534 31.981 32.500 0.025 0.000 0.721 313 K HN 0.852 nan 8.250 nan 0.000 0.447 314 D N -2.137 118.285 120.400 0.036 0.000 2.349 314 D HA 0.133 4.777 4.640 0.007 0.000 0.214 314 D C 1.066 177.391 176.300 0.042 0.000 1.063 314 D CA 0.590 54.604 54.000 0.023 0.000 0.847 314 D CB 0.057 40.877 40.800 0.032 0.000 0.933 314 D HN 0.296 nan 8.370 nan 0.000 0.513 315 G N 0.844 109.692 108.800 0.079 0.000 2.179 315 G HA2 -0.399 3.565 3.960 0.007 0.000 0.260 315 G HA3 -0.399 3.565 3.960 0.007 0.000 0.260 315 G C 1.126 176.092 174.900 0.109 0.000 0.977 315 G CA 0.511 45.668 45.100 0.095 0.000 0.641 315 G HN 0.442 nan 8.290 nan 0.000 0.533 316 K N -0.391 120.073 120.400 0.107 0.000 2.296 316 K HA 0.056 4.380 4.320 0.007 0.000 0.200 316 K C 1.357 178.021 176.600 0.108 0.000 1.048 316 K CA 0.576 56.919 56.287 0.093 0.000 0.966 316 K CB 0.252 32.797 32.500 0.076 0.000 0.754 316 K HN 0.409 nan 8.250 nan 0.000 0.466 317 R N 1.194 121.791 120.500 0.161 0.000 2.534 317 R HA 0.160 4.504 4.340 0.007 0.000 0.301 317 R C -1.322 175.117 176.300 0.232 0.000 0.961 317 R CA -0.308 55.871 56.100 0.132 0.000 0.871 317 R CB 1.548 31.897 30.300 0.082 0.000 1.170 317 R HN -0.036 nan 8.270 nan 0.000 0.446 318 S N 1.725 117.513 115.700 0.147 0.000 2.548 318 S HA 0.692 5.166 4.470 0.007 0.000 0.286 318 S C -1.058 173.622 174.600 0.132 0.000 1.098 318 S CA -0.748 57.597 58.200 0.241 0.000 0.930 318 S CB 2.258 65.604 63.200 0.244 0.000 1.070 318 S HN 0.263 nan 8.310 nan 0.000 0.480 319 V N 1.620 121.665 119.914 0.219 0.000 2.686 319 V HA 0.684 4.808 4.120 0.007 0.000 0.306 319 V C -0.634 175.614 176.094 0.258 0.000 1.065 319 V CA -0.428 61.962 62.300 0.149 0.000 0.894 319 V CB 2.078 33.936 31.823 0.059 0.000 1.004 319 V HN 1.072 nan 8.190 nan 0.000 0.424 320 T N 3.670 118.363 114.554 0.231 0.000 2.841 320 T HA 0.800 5.155 4.350 0.007 0.000 0.285 320 T C -0.315 174.520 174.700 0.225 0.000 0.991 320 T CA -0.326 61.947 62.100 0.287 0.000 0.966 320 T CB 1.744 70.816 68.868 0.341 0.000 0.962 320 T HN 1.008 nan 8.240 nan 0.000 0.438 321 A N 3.478 126.442 122.820 0.239 0.000 2.374 321 A HA 0.915 5.239 4.320 0.007 0.000 0.317 321 A C -1.392 176.265 177.584 0.121 0.000 1.094 321 A CA -0.757 51.373 52.037 0.155 0.000 0.765 321 A CB 1.373 20.450 19.000 0.128 0.000 1.268 321 A HN 0.705 nan 8.150 nan 0.000 0.438 322 L N 1.637 122.853 121.223 -0.011 0.000 2.464 322 L HA 0.809 5.153 4.340 0.007 0.000 0.266 322 L C -0.781 176.074 176.870 -0.025 0.000 0.965 322 L CA -0.222 54.526 54.840 -0.153 0.000 0.833 322 L CB 1.458 43.099 42.059 -0.697 0.000 1.296 322 L HN 1.041 nan 8.230 nan 0.000 0.405 323 A N 3.567 126.431 122.820 0.074 0.000 2.331 323 A HA 0.566 4.890 4.320 0.007 0.000 0.320 323 A C -0.096 177.519 177.584 0.053 0.000 1.138 323 A CA -0.684 51.407 52.037 0.089 0.000 0.790 323 A CB 0.736 19.838 19.000 0.169 0.000 1.206 323 A HN 0.740 nan 8.150 nan 0.000 0.470 324 N N 1.875 120.581 118.700 0.011 0.000 3.052 324 N HA 0.148 4.892 4.740 0.007 0.000 0.302 324 N C -0.350 175.082 175.510 -0.131 0.000 1.332 324 N CA 0.121 53.110 53.050 -0.101 0.000 1.129 324 N CB 0.517 38.978 38.487 -0.042 0.000 1.436 324 N HN 0.418 nan 8.380 nan 0.000 0.536 325 T N -1.104 113.359 114.554 -0.153 0.000 2.865 325 T HA 0.695 5.049 4.350 0.007 0.000 0.294 325 T C -1.167 173.209 174.700 -0.539 0.000 1.119 325 T CA -0.441 61.518 62.100 -0.235 0.000 1.007 325 T CB 1.293 70.103 68.868 -0.097 0.000 1.225 325 T HN 0.450 nan 8.240 nan 0.000 0.515 326 S N 1.510 116.859 115.700 -0.585 0.000 2.720 326 S HA 0.587 5.061 4.470 0.007 0.000 0.287 326 S C -0.198 174.161 174.600 -0.402 0.000 1.168 326 S CA -0.366 57.269 58.200 -0.942 0.000 0.832 326 S CB 1.127 63.850 63.200 -0.796 0.000 1.166 326 S HN 1.071 nan 8.310 nan 0.000 0.493 327 N N 0.634 119.210 118.700 -0.207 0.000 2.740 327 N HA -0.193 4.551 4.740 0.007 0.000 0.248 327 N C -1.029 174.510 175.510 0.049 0.000 1.062 327 N CA 1.012 54.050 53.050 -0.021 0.000 0.704 327 N CB -1.585 36.853 38.487 -0.081 0.000 0.968 327 N HN 0.781 nan 8.380 nan 0.000 0.547 328 N N -0.151 118.666 118.700 0.195 0.000 2.640 328 N HA 0.196 4.940 4.740 0.007 0.000 0.262 328 N C 0.905 176.545 175.510 0.217 0.000 1.174 328 N CA 0.074 53.227 53.050 0.171 0.000 0.791 328 N CB 0.737 39.302 38.487 0.129 0.000 1.279 328 N HN 0.095 nan 8.380 nan 0.000 0.535 329 V N 1.191 121.169 119.914 0.107 0.000 2.626 329 V HA -0.038 4.086 4.120 0.007 0.000 0.252 329 V C 1.628 177.724 176.094 0.005 0.000 1.067 329 V CA 1.208 63.530 62.300 0.038 0.000 1.081 329 V CB -0.367 31.464 31.823 0.013 0.000 0.686 329 V HN 0.360 nan 8.190 nan 0.000 0.468 330 N N 1.282 119.994 118.700 0.020 0.000 2.069 330 N HA -0.121 4.623 4.740 0.007 0.000 0.191 330 N C 1.865 177.376 175.510 0.003 0.000 1.031 330 N CA 1.934 54.985 53.050 0.002 0.000 0.852 330 N CB -0.709 37.780 38.487 0.003 0.000 1.018 330 N HN 0.498 nan 8.380 nan 0.000 0.423 331 V N 1.575 121.518 119.914 0.049 0.000 2.295 331 V HA -0.185 3.939 4.120 0.007 0.000 0.246 331 V C 2.421 178.514 176.094 -0.001 0.000 1.049 331 V CA 1.083 63.426 62.300 0.072 0.000 1.024 331 V CB -0.579 31.349 31.823 0.176 0.000 0.648 331 V HN 0.192 nan 8.190 nan 0.000 0.447 332 L N 0.901 122.034 121.223 -0.150 0.000 2.012 332 L HA -0.183 4.162 4.340 0.007 0.000 0.210 332 L C 2.195 178.988 176.870 -0.129 0.000 1.073 332 L CA 2.095 56.675 54.840 -0.433 0.000 0.748 332 L CB -0.938 40.674 42.059 -0.745 0.000 0.891 332 L HN 0.325 nan 8.230 nan 0.000 0.431 333 N N -1.104 117.537 118.700 -0.097 0.000 2.142 333 N HA -0.132 4.612 4.740 0.007 0.000 0.186 333 N C 1.748 177.201 175.510 -0.095 0.000 1.023 333 N CA 1.794 54.799 53.050 -0.075 0.000 0.852 333 N CB -0.656 37.794 38.487 -0.061 0.000 0.998 333 N HN 0.398 nan 8.380 nan 0.000 0.424 334 T N 1.724 116.233 114.554 -0.076 0.000 2.684 334 T HA -0.054 4.300 4.350 0.007 0.000 0.267 334 T C 1.847 176.472 174.700 -0.126 0.000 1.036 334 T CA 0.933 62.985 62.100 -0.080 0.000 1.148 334 T CB -0.066 68.776 68.868 -0.043 0.000 0.863 334 T HN 0.122 nan 8.240 nan 0.000 0.436 335 M N 1.012 120.540 119.600 -0.119 0.000 2.296 335 M HA 0.108 4.592 4.480 0.007 0.000 0.265 335 M C 2.714 178.665 176.300 -0.582 0.000 1.064 335 M CA 0.735 55.925 55.300 -0.184 0.000 1.109 335 M CB -1.437 31.181 32.600 0.029 0.000 1.396 335 M HN 0.295 nan 8.290 nan 0.000 0.430 336 A N 0.359 122.759 122.820 -0.701 0.000 2.024 336 A HA -0.174 4.151 4.320 0.007 0.000 0.220 336 A C 2.267 179.557 177.584 -0.491 0.000 1.164 336 A CA 1.380 52.885 52.037 -0.887 0.000 0.643 336 A CB -0.620 18.136 19.000 -0.407 0.000 0.806 336 A HN 0.492 nan 8.150 nan 0.000 0.451 337 R N -0.327 119.990 120.500 -0.306 0.000 2.237 337 R HA -0.078 4.267 4.340 0.007 0.000 0.219 337 R C 2.239 178.435 176.300 -0.173 0.000 1.080 337 R CA 1.452 57.434 56.100 -0.197 0.000 0.995 337 R CB -0.678 29.542 30.300 -0.133 0.000 0.875 337 R HN 0.786 nan 8.270 nan 0.000 0.462 338 T N -0.487 113.945 114.554 -0.203 0.000 2.803 338 T HA -0.127 4.227 4.350 0.007 0.000 0.269 338 T C 1.868 176.509 174.700 -0.098 0.000 1.052 338 T CA 1.034 63.054 62.100 -0.134 0.000 1.136 338 T CB -0.257 68.544 68.868 -0.111 0.000 0.864 338 T HN 0.168 nan 8.240 nan 0.000 0.467 339 L N 0.325 121.478 121.223 -0.116 0.000 2.093 339 L HA -0.005 4.339 4.340 0.007 0.000 0.208 339 L C 3.230 180.146 176.870 0.076 0.000 1.085 339 L CA 1.256 56.124 54.840 0.047 0.000 0.755 339 L CB -0.577 41.416 42.059 -0.110 0.000 0.904 339 L HN 0.216 nan 8.230 nan 0.000 0.435 340 E N 0.261 120.430 120.200 -0.052 0.000 2.031 340 E HA -0.168 4.186 4.350 0.007 0.000 0.193 340 E C 2.370 178.953 176.600 -0.028 0.000 0.994 340 E CA 1.589 57.965 56.400 -0.041 0.000 0.800 340 E CB -0.189 29.464 29.700 -0.079 0.000 0.752 340 E HN 0.368 nan 8.360 nan 0.000 0.447 341 S N 0.802 116.468 115.700 -0.057 0.000 2.383 341 S HA -0.072 4.403 4.470 0.007 0.000 0.227 341 S C 2.043 176.580 174.600 -0.104 0.000 1.026 341 S CA 0.957 59.117 58.200 -0.067 0.000 0.981 341 S CB -0.060 63.100 63.200 -0.067 0.000 0.818 341 S HN 0.377 nan 8.310 nan 0.000 0.472 342 A N 0.154 122.886 122.820 -0.146 0.000 1.968 342 A HA 0.151 4.475 4.320 0.007 0.000 0.217 342 A C 1.663 178.995 177.584 -0.420 0.000 1.169 342 A CA 0.997 52.839 52.037 -0.324 0.000 0.638 342 A CB -0.432 18.309 19.000 -0.431 0.000 0.812 342 A HN 0.479 nan 8.150 nan 0.000 0.446 343 F N -1.883 118.010 119.950 -0.095 0.000 2.453 343 F HA 0.064 4.595 4.527 0.007 0.000 0.284 343 F C 2.328 178.083 175.800 -0.074 0.000 1.065 343 F CA 0.557 58.509 58.000 -0.080 0.000 1.411 343 F CB -0.298 38.652 39.000 -0.084 0.000 1.131 343 F HN 0.173 nan 8.300 nan 0.000 0.582 344 c N -0.135 118.523 118.600 0.097 0.000 2.533 344 c HA 0.538 5.112 4.570 0.007 0.000 0.272 344 c C 1.501 175.590 174.090 -0.003 0.000 1.371 344 c CA 0.414 56.761 56.329 0.030 0.000 1.758 344 c CB -1.208 41.302 42.510 0.000 0.000 1.972 344 c HN 0.744 nan 8.230 nan 0.000 0.522 345 G N 0.718 109.503 108.800 -0.025 0.000 2.698 345 G HA2 -0.196 3.768 3.960 0.007 0.000 0.233 345 G HA3 -0.196 3.768 3.960 0.007 0.000 0.233 345 G C -0.615 174.268 174.900 -0.028 0.000 1.352 345 G CA -0.667 44.411 45.100 -0.036 0.000 0.879 345 G HN 0.488 nan 8.290 nan 0.000 0.567 346 K N 1.816 122.203 120.400 -0.022 0.000 2.448 346 K HA 0.309 4.633 4.320 0.007 0.000 0.278 346 K C -1.005 175.584 176.600 -0.018 0.000 1.009 346 K CA -0.234 56.041 56.287 -0.019 0.000 0.995 346 K CB 0.383 32.875 32.500 -0.013 0.000 0.917 346 K HN 0.541 nan 8.250 nan 0.000 0.481 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 347 P CB 0.000 31.686 31.700 -0.023 0.000 0.726