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 2ian_1_O DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFRI LKIGQSMTLQ cTQDMNHNYM YWYRQDPGMG LKLIYYSVGA DATA SEQUENCE GITDKGEVPN GYNVSRSTTE DFPLRLELAA PSQTSVYFcA STYHGTGYFG DATA SEQUENCE EGSWLTVVED LNKVFPPEVA VFEPSEAEIS HTQKATLVcL ATGFFPDHVE DATA SEQUENCE LSWWVNGKEV HSGVCTDPQP LKEQPALNDS RYALSSRLRV SATFWQNPRN DATA SEQUENCE HFRcQVQFYG LSENDEWTQD RAKPVTQIVS AEAWGRAD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.839 174.900 -0.102 0.000 0.946 3 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 4 V N 1.471 121.371 119.914 -0.023 0.000 2.385 4 V HA 0.591 4.711 4.120 -0.000 0.000 0.269 4 V C 0.616 176.734 176.094 0.040 0.000 1.043 4 V CA 0.033 62.331 62.300 -0.002 0.000 0.906 4 V CB 0.766 32.617 31.823 0.047 0.000 0.995 4 V HN 1.059 nan 8.190 nan 0.000 0.467 5 T N 2.838 117.403 114.554 0.018 0.000 2.779 5 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 5 T C -0.619 174.103 174.700 0.037 0.000 0.987 5 T CA -0.762 61.360 62.100 0.036 0.000 0.966 5 T CB 1.575 70.457 68.868 0.024 0.000 0.933 5 T HN 0.784 nan 8.240 nan 0.000 0.442 6 Q N 2.197 122.030 119.800 0.056 0.000 2.365 6 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 6 Q C -0.677 175.362 176.000 0.065 0.000 1.061 6 Q CA -0.876 54.971 55.803 0.074 0.000 0.816 6 Q CB 2.115 30.911 28.738 0.096 0.000 1.325 6 Q HN 0.813 nan 8.270 nan 0.000 0.446 7 T N -0.960 113.638 114.554 0.072 0.000 2.937 7 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 7 T C -2.441 172.268 174.700 0.014 0.000 1.012 7 T CA -1.795 60.324 62.100 0.032 0.000 0.997 7 T CB 0.808 69.693 68.868 0.028 0.000 1.136 7 T HN 0.603 nan 8.240 nan 0.000 0.551 8 P HA -0.161 nan 4.420 nan 0.000 0.244 8 P C 0.300 177.534 177.300 -0.111 0.000 1.062 8 P CA 0.675 63.744 63.100 -0.052 0.000 0.772 8 P CB 0.212 31.885 31.700 -0.046 0.000 0.641 9 K N 1.925 122.198 120.400 -0.210 0.000 2.103 9 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 9 K C 0.354 176.483 176.600 -0.785 0.000 1.052 9 K CA 1.095 57.109 56.287 -0.455 0.000 0.945 9 K CB 0.090 32.213 32.500 -0.629 0.000 0.722 9 K HN 0.299 nan 8.250 nan 0.000 0.443 10 F N -0.221 119.566 119.950 -0.272 0.000 2.540 10 F HA 0.450 4.977 4.527 -0.000 0.000 0.317 10 F C -0.315 175.340 175.800 -0.242 0.000 1.104 10 F CA -1.062 56.686 58.000 -0.421 0.000 0.913 10 F CB 1.977 40.571 39.000 -0.676 0.000 1.170 10 F HN -0.235 nan 8.300 nan 0.000 0.450 11 R N 2.433 122.920 120.500 -0.023 0.000 2.566 11 R HA 0.693 5.033 4.340 -0.000 0.000 0.271 11 R C -2.169 174.215 176.300 0.140 0.000 1.071 11 R CA -0.503 55.627 56.100 0.050 0.000 0.915 11 R CB 1.344 31.652 30.300 0.014 0.000 1.228 11 R HN 0.660 nan 8.270 nan 0.000 0.449 12 I N 4.765 125.417 120.570 0.137 0.000 2.412 12 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 12 I C -0.478 175.710 176.117 0.117 0.000 0.987 12 I CA -0.914 60.483 61.300 0.161 0.000 1.180 12 I CB 1.614 39.706 38.000 0.152 0.000 1.340 12 I HN 0.363 nan 8.210 nan 0.000 0.455 13 L N 5.413 126.712 121.223 0.126 0.000 2.408 13 L HA 0.476 4.815 4.340 -0.000 0.000 0.268 13 L C -0.337 176.598 176.870 0.108 0.000 0.986 13 L CA -0.755 54.142 54.840 0.096 0.000 0.820 13 L CB 2.400 44.502 42.059 0.072 0.000 1.303 13 L HN 0.527 nan 8.230 nan 0.000 0.411 14 K N 2.377 122.831 120.400 0.089 0.000 2.174 14 K HA 0.427 4.747 4.320 -0.000 0.000 0.275 14 K C -0.165 176.475 176.600 0.066 0.000 1.015 14 K CA -0.641 55.698 56.287 0.087 0.000 0.933 14 K CB 0.941 33.488 32.500 0.078 0.000 1.025 14 K HN 0.454 nan 8.250 nan 0.000 0.463 15 I N 3.120 123.730 120.570 0.066 0.000 2.996 15 I HA -0.293 3.876 4.170 -0.000 0.000 0.311 15 I C 1.437 177.572 176.117 0.030 0.000 1.219 15 I CA 2.002 63.330 61.300 0.047 0.000 1.452 15 I CB 0.143 38.170 38.000 0.045 0.000 1.319 15 I HN 1.117 nan 8.210 nan 0.000 0.564 16 G N 3.764 112.574 108.800 0.017 0.000 2.363 16 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.238 16 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.238 16 G C 0.356 175.258 174.900 0.003 0.000 1.062 16 G CA 0.105 45.209 45.100 0.007 0.000 0.629 16 G HN 0.578 nan 8.290 nan 0.000 0.514 17 Q N 1.464 121.271 119.800 0.011 0.000 2.428 17 Q HA 0.519 4.859 4.340 -0.000 0.000 0.276 17 Q C 0.876 176.871 176.000 -0.009 0.000 1.059 17 Q CA 0.931 56.738 55.803 0.007 0.000 0.923 17 Q CB 0.727 29.478 28.738 0.021 0.000 1.283 17 Q HN 0.904 nan 8.270 nan 0.000 0.447 18 S N 2.431 118.122 115.700 -0.015 0.000 2.681 18 S HA 0.833 5.303 4.470 -0.000 0.000 0.299 18 S C -0.533 174.043 174.600 -0.040 0.000 1.113 18 S CA -0.847 57.334 58.200 -0.032 0.000 1.013 18 S CB 1.238 64.418 63.200 -0.033 0.000 1.076 18 S HN 0.669 nan 8.310 nan 0.000 0.534 19 M N 1.530 121.091 119.600 -0.064 0.000 2.426 19 M HA 0.331 4.811 4.480 -0.000 0.000 0.289 19 M C -1.888 174.343 176.300 -0.115 0.000 1.168 19 M CA -0.156 55.095 55.300 -0.082 0.000 0.933 19 M CB 2.475 35.018 32.600 -0.095 0.000 1.750 19 M HN 0.916 nan 8.290 nan 0.000 0.494 20 T N 4.503 118.992 114.554 -0.108 0.000 2.841 20 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 20 T C -0.708 173.915 174.700 -0.127 0.000 0.991 20 T CA -0.560 61.464 62.100 -0.126 0.000 0.966 20 T CB 1.179 70.000 68.868 -0.078 0.000 0.962 20 T HN 0.499 nan 8.240 nan 0.000 0.438 21 L N 3.525 124.633 121.223 -0.192 0.000 2.272 21 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 21 L C 0.345 177.269 176.870 0.090 0.000 1.032 21 L CA -1.124 53.653 54.840 -0.104 0.000 0.810 21 L CB 0.856 42.742 42.059 -0.288 0.000 1.205 21 L HN 0.368 nan 8.230 nan 0.000 0.422 22 Q N 1.859 121.729 119.800 0.116 0.000 2.340 22 Q HA 0.261 4.601 4.340 -0.000 0.000 0.249 22 Q C -0.552 175.582 176.000 0.224 0.000 0.957 22 Q CA -0.104 55.788 55.803 0.147 0.000 0.882 22 Q CB 1.941 30.725 28.738 0.076 0.000 1.235 22 Q HN 0.659 nan 8.270 nan 0.000 0.439 23 c N 2.230 120.938 118.600 0.180 0.000 2.522 23 c HA 0.572 5.142 4.570 -0.000 0.000 0.344 23 c C -0.783 173.337 174.090 0.049 0.000 1.104 23 c CA -0.130 56.240 56.329 0.067 0.000 1.317 23 c CB 0.578 43.026 42.510 -0.103 0.000 1.896 23 c HN 0.785 nan 8.230 nan 0.000 0.443 24 T N 5.319 119.882 114.554 0.015 0.000 2.856 24 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 24 T C -1.053 173.622 174.700 -0.043 0.000 1.008 24 T CA -0.343 61.753 62.100 -0.006 0.000 0.997 24 T CB 1.646 70.511 68.868 -0.005 0.000 0.992 24 T HN 0.787 nan 8.240 nan 0.000 0.454 25 Q N 2.432 122.187 119.800 -0.075 0.000 2.305 25 Q HA 0.251 4.591 4.340 -0.000 0.000 0.271 25 Q C -1.083 174.818 176.000 -0.164 0.000 1.046 25 Q CA -0.607 55.116 55.803 -0.134 0.000 0.798 25 Q CB 1.994 30.645 28.738 -0.145 0.000 1.286 25 Q HN 0.785 nan 8.270 nan 0.000 0.435 26 D N 3.432 123.713 120.400 -0.199 0.000 2.395 26 D HA 0.087 4.726 4.640 -0.000 0.000 0.213 26 D C 0.700 176.855 176.300 -0.242 0.000 1.110 26 D CA 0.065 53.956 54.000 -0.183 0.000 0.835 26 D CB 0.156 40.876 40.800 -0.134 0.000 0.965 26 D HN 0.559 nan 8.370 nan 0.000 0.505 27 M N -0.059 119.305 119.600 -0.393 0.000 2.493 27 M HA 0.191 4.671 4.480 -0.000 0.000 0.244 27 M C 0.192 176.280 176.300 -0.354 0.000 1.182 27 M CA -0.101 54.922 55.300 -0.461 0.000 0.981 27 M CB -0.472 31.622 32.600 -0.843 0.000 1.551 27 M HN -0.074 nan 8.290 nan 0.000 0.476 28 N N 0.547 119.085 118.700 -0.270 0.000 2.778 28 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 28 N C -0.587 174.808 175.510 -0.192 0.000 1.069 28 N CA 0.068 52.998 53.050 -0.200 0.000 0.831 28 N CB -0.870 37.527 38.487 -0.149 0.000 1.142 28 N HN 0.623 nan 8.380 nan 0.000 0.573 29 H N -0.228 118.700 119.070 -0.237 0.000 2.928 29 H HA -0.001 4.555 4.556 -0.000 0.000 0.338 29 H C 1.162 176.269 175.328 -0.368 0.000 1.047 29 H CA -0.375 55.510 56.048 -0.271 0.000 1.435 29 H CB 0.775 30.463 29.762 -0.124 0.000 1.428 29 H HN 0.210 nan 8.280 nan 0.000 0.590 30 N N 1.532 119.945 118.700 -0.480 0.000 2.333 30 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 30 N C -0.762 174.625 175.510 -0.206 0.000 1.018 30 N CA 0.592 53.363 53.050 -0.464 0.000 0.882 30 N CB 0.373 38.410 38.487 -0.751 0.000 0.984 30 N HN 0.405 nan 8.380 nan 0.000 0.434 31 Y N 0.562 120.819 120.300 -0.072 0.000 2.313 31 Y HA 0.492 5.042 4.550 -0.000 0.000 0.332 31 Y C 0.205 175.840 175.900 -0.442 0.000 1.071 31 Y CA -0.542 57.425 58.100 -0.221 0.000 1.169 31 Y CB 0.450 38.920 38.460 0.016 0.000 1.192 31 Y HN -0.172 nan 8.280 nan 0.000 0.487 32 M N 3.896 123.088 119.600 -0.680 0.000 2.501 32 M HA 0.534 5.014 4.480 -0.000 0.000 0.293 32 M C -1.758 174.049 176.300 -0.822 0.000 1.192 32 M CA -0.807 54.084 55.300 -0.682 0.000 0.886 32 M CB 2.865 35.102 32.600 -0.605 0.000 1.710 32 M HN 0.526 nan 8.290 nan 0.000 0.457 33 Y N -0.606 119.733 120.300 0.064 0.000 2.492 33 Y HA 0.512 5.062 4.550 -0.000 0.000 0.346 33 Y C -1.425 174.431 175.900 -0.074 0.000 0.997 33 Y CA -0.813 57.333 58.100 0.077 0.000 1.025 33 Y CB 1.494 39.879 38.460 -0.124 0.000 1.263 33 Y HN 0.657 nan 8.280 nan 0.000 0.454 34 W N 2.432 123.778 121.300 0.077 0.000 2.632 34 W HA 0.669 5.329 4.660 -0.000 0.000 0.328 34 W C -1.463 174.902 176.519 -0.255 0.000 1.044 34 W CA -0.631 56.704 57.345 -0.017 0.000 1.225 34 W CB 1.464 30.896 29.460 -0.048 0.000 1.396 34 W HN 0.404 nan 8.180 nan 0.000 0.499 35 Y N 1.695 122.366 120.300 0.618 0.000 2.512 35 Y HA 0.539 5.089 4.550 -0.000 0.000 0.348 35 Y C 0.085 176.139 175.900 0.257 0.000 0.990 35 Y CA -1.685 56.641 58.100 0.377 0.000 1.033 35 Y CB 1.704 40.380 38.460 0.358 0.000 1.259 35 Y HN 0.341 nan 8.280 nan 0.000 0.461 36 R N 1.211 121.806 120.500 0.160 0.000 2.720 36 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 36 R C -1.287 174.983 176.300 -0.050 0.000 0.991 36 R CA -1.092 54.881 56.100 -0.212 0.000 1.010 36 R CB 2.000 32.018 30.300 -0.470 0.000 1.141 36 R HN 0.739 nan 8.270 nan 0.000 0.494 37 Q N 1.645 121.365 119.800 -0.134 0.000 2.263 37 Q HA 0.224 4.564 4.340 -0.000 0.000 0.262 37 Q C -1.685 174.273 176.000 -0.070 0.000 0.984 37 Q CA -0.737 55.046 55.803 -0.034 0.000 0.813 37 Q CB 2.115 30.900 28.738 0.079 0.000 1.299 37 Q HN 0.663 nan 8.270 nan 0.000 0.428 38 D N 4.832 125.212 120.400 -0.032 0.000 2.253 38 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 38 D C -2.323 173.992 176.300 0.025 0.000 1.049 38 D CA -1.417 52.580 54.000 -0.004 0.000 0.929 38 D CB 1.151 41.958 40.800 0.011 0.000 1.176 38 D HN 0.403 nan 8.370 nan 0.000 0.437 39 P HA -0.043 nan 4.420 nan 0.000 0.252 39 P C 0.848 178.181 177.300 0.055 0.000 1.136 39 P CA 0.949 64.094 63.100 0.076 0.000 0.778 39 P CB -0.141 31.620 31.700 0.101 0.000 0.722 40 G N 1.961 110.789 108.800 0.046 0.000 2.148 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 40 G C 0.111 175.019 174.900 0.012 0.000 0.981 40 G CA -0.050 45.067 45.100 0.030 0.000 0.670 40 G HN 0.423 nan 8.290 nan 0.000 0.528 41 M N -0.233 119.371 119.600 0.006 0.000 2.852 41 M HA 0.690 5.170 4.480 -0.000 0.000 0.301 41 M C 0.965 177.249 176.300 -0.028 0.000 1.229 41 M CA -0.218 55.078 55.300 -0.006 0.000 0.832 41 M CB 0.854 33.455 32.600 0.002 0.000 1.726 41 M HN 0.294 nan 8.290 nan 0.000 0.497 42 G N 0.277 109.056 108.800 -0.035 0.000 2.488 42 G HA2 0.639 4.599 3.960 -0.000 0.000 0.318 42 G HA3 0.639 4.599 3.960 -0.000 0.000 0.318 42 G C -0.727 174.133 174.900 -0.066 0.000 1.188 42 G CA -0.812 44.249 45.100 -0.066 0.000 0.944 42 G HN 0.585 nan 8.290 nan 0.000 0.495 43 L N 0.511 121.658 121.223 -0.126 0.000 2.462 43 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 43 L C 0.432 177.311 176.870 0.014 0.000 1.166 43 L CA 0.364 55.129 54.840 -0.124 0.000 0.880 43 L CB 0.564 42.391 42.059 -0.385 0.000 1.142 43 L HN 0.325 nan 8.230 nan 0.000 0.473 44 K N 3.734 124.232 120.400 0.163 0.000 2.345 44 K HA 0.422 4.742 4.320 -0.000 0.000 0.255 44 K C -1.050 175.769 176.600 0.365 0.000 0.934 44 K CA -0.975 55.438 56.287 0.210 0.000 0.801 44 K CB 2.421 34.985 32.500 0.107 0.000 1.137 44 K HN 0.246 nan 8.250 nan 0.000 0.424 45 L N 4.671 126.085 121.223 0.318 0.000 2.319 45 L HA 0.239 4.579 4.340 -0.000 0.000 0.280 45 L C 0.364 177.274 176.870 0.066 0.000 1.099 45 L CA 0.588 55.525 54.840 0.162 0.000 0.828 45 L CB 0.426 42.547 42.059 0.103 0.000 1.150 45 L HN 0.747 nan 8.230 nan 0.000 0.442 46 I N 4.363 124.956 120.570 0.038 0.000 2.810 46 I HA 0.133 4.303 4.170 -0.000 0.000 0.262 46 I C -0.541 175.567 176.117 -0.014 0.000 1.131 46 I CA 0.134 61.421 61.300 -0.021 0.000 1.453 46 I CB 0.178 38.083 38.000 -0.159 0.000 1.161 46 I HN 0.450 nan 8.210 nan 0.000 0.444 47 Y N -0.621 119.779 120.300 0.167 0.000 2.604 47 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 47 Y C -1.022 175.171 175.900 0.488 0.000 1.158 47 Y CA -1.574 56.699 58.100 0.289 0.000 1.056 47 Y CB 1.606 40.190 38.460 0.207 0.000 1.330 47 Y HN 0.052 nan 8.280 nan 0.000 0.457 48 Y N -0.524 120.080 120.300 0.506 0.000 2.677 48 Y HA 0.867 5.417 4.550 -0.000 0.000 0.334 48 Y C -1.397 174.556 175.900 0.088 0.000 1.154 48 Y CA -1.709 56.558 58.100 0.278 0.000 1.070 48 Y CB 1.733 40.261 38.460 0.114 0.000 1.294 48 Y HN 0.465 nan 8.280 nan 0.000 0.475 49 S N 0.139 115.498 115.700 -0.569 0.000 2.540 49 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 49 S C -0.408 173.901 174.600 -0.485 0.000 1.123 49 S CA -0.161 57.654 58.200 -0.641 0.000 0.907 49 S CB 1.293 64.050 63.200 -0.737 0.000 1.081 49 S HN 1.476 nan 8.310 nan 0.000 0.476 50 V N 1.399 121.126 119.914 -0.310 0.000 3.621 50 V HA 0.751 4.871 4.120 -0.000 0.000 0.285 50 V C 0.869 177.020 176.094 0.094 0.000 1.346 50 V CA 0.604 62.934 62.300 0.049 0.000 1.104 50 V CB -0.585 31.255 31.823 0.029 0.000 0.913 50 V HN 1.199 nan 8.190 nan 0.000 0.432 51 G N -0.828 107.912 108.800 -0.101 0.000 2.321 51 G HA2 0.537 4.497 3.960 -0.000 0.000 0.298 51 G HA3 0.537 4.497 3.960 -0.000 0.000 0.298 51 G C -0.477 174.340 174.900 -0.139 0.000 1.385 51 G CA -0.368 44.661 45.100 -0.119 0.000 0.856 51 G HN 1.006 nan 8.290 nan 0.000 0.584 52 A N -0.558 122.189 122.820 -0.121 0.000 2.583 52 A HA 0.520 4.840 4.320 -0.000 0.000 0.249 52 A C 1.847 179.388 177.584 -0.071 0.000 1.035 52 A CA 2.122 54.104 52.037 -0.092 0.000 0.777 52 A CB -0.589 18.365 19.000 -0.077 0.000 0.942 52 A HN 2.887 nan 8.150 nan 0.000 0.516 53 G N 1.463 110.226 108.800 -0.061 0.000 2.153 53 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 53 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 53 G C -0.049 174.820 174.900 -0.052 0.000 0.994 53 G CA 0.512 45.585 45.100 -0.045 0.000 0.698 53 G HN 1.113 nan 8.290 nan 0.000 0.521 54 I N 1.599 122.122 120.570 -0.079 0.000 2.503 54 I HA 0.459 4.629 4.170 -0.000 0.000 0.282 54 I C 0.219 176.251 176.117 -0.141 0.000 1.059 54 I CA -0.252 60.991 61.300 -0.094 0.000 1.081 54 I CB 1.995 39.937 38.000 -0.096 0.000 1.210 54 I HN 0.239 nan 8.210 nan 0.000 0.450 55 T N 0.644 115.140 114.554 -0.096 0.000 2.916 55 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 55 T C -0.987 173.700 174.700 -0.022 0.000 1.055 55 T CA -0.798 61.258 62.100 -0.072 0.000 1.009 55 T CB 2.879 71.739 68.868 -0.014 0.000 1.118 55 T HN 0.330 nan 8.240 nan 0.000 0.497 56 D N 0.594 121.034 120.400 0.067 0.000 2.927 56 D HA 0.259 4.899 4.640 -0.000 0.000 0.219 56 D C -0.731 175.783 176.300 0.356 0.000 1.248 56 D CA -0.657 53.424 54.000 0.135 0.000 0.861 56 D CB 2.693 43.436 40.800 -0.095 0.000 1.677 56 D HN 0.517 nan 8.370 nan 0.000 0.511 57 K N 0.441 120.949 120.400 0.180 0.000 2.469 57 K HA 0.335 4.655 4.320 -0.000 0.000 0.274 57 K C 0.710 177.284 176.600 -0.045 0.000 0.983 57 K CA 0.198 56.361 56.287 -0.206 0.000 0.974 57 K CB 0.660 33.084 32.500 -0.126 0.000 0.913 57 K HN 0.416 nan 8.250 nan 0.000 0.493 58 G N 1.226 109.913 108.800 -0.189 0.000 2.671 58 G HA2 0.073 4.033 3.960 -0.000 0.000 0.275 58 G HA3 0.073 4.033 3.960 -0.000 0.000 0.275 58 G C 0.160 175.037 174.900 -0.038 0.000 1.368 58 G CA -0.397 44.686 45.100 -0.028 0.000 1.044 58 G HN 0.716 nan 8.290 nan 0.000 0.543 59 E N -1.395 118.808 120.200 0.005 0.000 2.033 59 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 59 E C 1.152 177.762 176.600 0.016 0.000 1.011 59 E CA 1.643 58.053 56.400 0.016 0.000 0.815 59 E CB -0.167 29.555 29.700 0.038 0.000 0.755 59 E HN 0.260 nan 8.360 nan 0.000 0.451 60 V N -0.535 119.399 119.914 0.034 0.000 2.240 60 V HA 0.223 4.343 4.120 -0.000 0.000 0.265 60 V C -2.345 173.830 176.094 0.136 0.000 1.073 60 V CA -1.248 61.105 62.300 0.089 0.000 0.857 60 V CB 0.773 32.683 31.823 0.144 0.000 1.114 60 V HN 0.056 nan 8.190 nan 0.000 0.469 61 P HA 0.133 nan 4.420 nan 0.000 0.238 61 P C 0.583 177.986 177.300 0.171 0.000 1.183 61 P CA 0.025 63.131 63.100 0.012 0.000 0.813 61 P CB 0.178 31.748 31.700 -0.218 0.000 0.944 62 N N 0.726 119.481 118.700 0.091 0.000 2.167 62 N HA 0.135 4.875 4.740 -0.000 0.000 0.258 62 N C 1.570 176.993 175.510 -0.144 0.000 1.241 62 N CA 2.103 55.155 53.050 0.004 0.000 0.829 62 N CB -0.480 38.001 38.487 -0.011 0.000 1.072 62 N HN 0.162 nan 8.380 nan 0.000 0.466 63 G N 0.729 109.442 108.800 -0.146 0.000 2.249 63 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 63 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 63 G C -0.354 174.362 174.900 -0.307 0.000 0.995 63 G CA 0.823 45.776 45.100 -0.246 0.000 0.671 63 G HN 0.613 nan 8.290 nan 0.000 0.539 64 Y N 0.016 120.354 120.300 0.064 0.000 2.361 64 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 64 Y C 0.700 176.676 175.900 0.128 0.000 1.101 64 Y CA -0.910 57.233 58.100 0.072 0.000 1.137 64 Y CB 1.463 39.994 38.460 0.118 0.000 1.207 64 Y HN 0.147 nan 8.280 nan 0.000 0.463 65 N N 0.669 119.449 118.700 0.133 0.000 2.265 65 N HA 0.769 5.509 4.740 -0.000 0.000 0.300 65 N C -1.876 173.471 175.510 -0.273 0.000 1.148 65 N CA -0.719 52.294 53.050 -0.060 0.000 0.772 65 N CB 2.525 40.975 38.487 -0.062 0.000 1.434 65 N HN 0.228 nan 8.380 nan 0.000 0.481 66 V N 0.753 120.398 119.914 -0.448 0.000 3.012 66 V HA 0.678 4.798 4.120 -0.000 0.000 0.307 66 V C -1.293 174.662 176.094 -0.231 0.000 1.166 66 V CA -0.436 61.594 62.300 -0.451 0.000 0.974 66 V CB 2.095 33.495 31.823 -0.706 0.000 1.040 66 V HN 0.897 nan 8.190 nan 0.000 0.428 67 S N 3.798 119.457 115.700 -0.068 0.000 2.564 67 S HA 0.861 5.330 4.470 -0.000 0.000 0.274 67 S C -0.970 173.744 174.600 0.190 0.000 1.124 67 S CA -0.964 57.256 58.200 0.034 0.000 0.869 67 S CB 2.466 65.663 63.200 -0.005 0.000 1.105 67 S HN 0.722 nan 8.310 nan 0.000 0.472 68 R N 1.193 121.766 120.500 0.122 0.000 2.644 68 R HA 0.401 4.741 4.340 -0.000 0.000 0.271 68 R C 0.720 177.023 176.300 0.005 0.000 1.687 68 R CA 0.286 56.438 56.100 0.088 0.000 1.655 68 R CB 0.020 30.300 30.300 -0.033 0.000 1.285 68 R HN 0.841 nan 8.270 nan 0.000 0.643 69 S N -0.920 114.787 115.700 0.012 0.000 2.470 69 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 69 S C 0.782 175.366 174.600 -0.026 0.000 1.006 69 S CA 0.750 58.943 58.200 -0.011 0.000 0.934 69 S CB -0.035 63.161 63.200 -0.007 0.000 0.778 69 S HN 0.513 nan 8.310 nan 0.000 0.517 70 T N -2.463 112.076 114.554 -0.026 0.000 2.930 70 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 70 T C 0.704 175.361 174.700 -0.071 0.000 1.052 70 T CA -0.397 61.676 62.100 -0.044 0.000 1.017 70 T CB 1.324 70.172 68.868 -0.033 0.000 1.137 70 T HN -0.049 nan 8.240 nan 0.000 0.511 71 T N 0.855 115.353 114.554 -0.093 0.000 2.915 71 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 71 T C 1.482 176.111 174.700 -0.119 0.000 1.071 71 T CA 1.401 63.423 62.100 -0.130 0.000 1.132 71 T CB -0.247 68.533 68.868 -0.146 0.000 0.878 71 T HN 0.682 nan 8.240 nan 0.000 0.479 72 E N 1.092 121.241 120.200 -0.085 0.000 2.076 72 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 72 E C 0.321 176.898 176.600 -0.038 0.000 0.979 72 E CA 0.843 57.199 56.400 -0.072 0.000 0.807 72 E CB 0.168 29.833 29.700 -0.058 0.000 0.761 72 E HN 0.470 nan 8.360 nan 0.000 0.454 73 D N -0.882 119.519 120.400 0.002 0.000 2.646 73 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 73 D C -1.126 175.284 176.300 0.182 0.000 1.099 73 D CA -0.531 53.512 54.000 0.071 0.000 0.849 73 D CB 1.843 42.675 40.800 0.052 0.000 1.448 73 D HN -0.084 nan 8.370 nan 0.000 0.489 74 F N 2.716 122.673 119.950 0.013 0.000 2.710 74 F HA 0.311 4.838 4.527 -0.000 0.000 0.345 74 F C -2.729 173.215 175.800 0.240 0.000 1.362 74 F CA -2.548 55.489 58.000 0.063 0.000 1.175 74 F CB 0.950 39.938 39.000 -0.019 0.000 1.561 74 F HN -0.072 nan 8.300 nan 0.000 0.593 75 P HA 0.093 nan 4.420 nan 0.000 0.267 75 P C -0.827 176.389 177.300 -0.139 0.000 1.205 75 P CA -0.009 63.119 63.100 0.045 0.000 0.765 75 P CB 0.841 32.542 31.700 0.002 0.000 0.828 76 L N 4.537 125.605 121.223 -0.257 0.000 2.272 76 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 76 L C 0.026 176.640 176.870 -0.427 0.000 1.032 76 L CA -0.518 53.924 54.840 -0.664 0.000 0.810 76 L CB 0.624 41.700 42.059 -1.637 0.000 1.205 76 L HN 0.233 nan 8.230 nan 0.000 0.422 77 R N 4.549 124.877 120.500 -0.288 0.000 2.343 77 R HA 0.649 4.989 4.340 -0.000 0.000 0.320 77 R C -1.626 174.606 176.300 -0.114 0.000 0.956 77 R CA -0.607 55.385 56.100 -0.180 0.000 0.836 77 R CB 0.889 31.116 30.300 -0.123 0.000 1.151 77 R HN 0.615 nan 8.270 nan 0.000 0.450 78 L N 4.636 125.787 121.223 -0.120 0.000 2.265 78 L HA 0.259 4.599 4.340 -0.000 0.000 0.288 78 L C 1.010 177.828 176.870 -0.088 0.000 1.058 78 L CA 0.033 54.819 54.840 -0.091 0.000 0.809 78 L CB 1.488 43.486 42.059 -0.100 0.000 1.179 78 L HN 0.747 nan 8.230 nan 0.000 0.429 79 E N 2.340 122.488 120.200 -0.086 0.000 2.023 79 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 79 E C 0.088 176.655 176.600 -0.055 0.000 0.964 79 E CA 0.589 56.951 56.400 -0.063 0.000 0.845 79 E CB -0.098 29.569 29.700 -0.055 0.000 0.813 79 E HN 0.231 nan 8.360 nan 0.000 0.476 80 L N 1.410 122.597 121.223 -0.059 0.000 2.319 80 L HA 0.203 4.543 4.340 -0.000 0.000 0.280 80 L C 0.120 176.957 176.870 -0.055 0.000 1.099 80 L CA -0.048 54.765 54.840 -0.046 0.000 0.828 80 L CB 0.961 42.994 42.059 -0.042 0.000 1.150 80 L HN 0.088 nan 8.230 nan 0.000 0.442 81 A N 3.365 126.169 122.820 -0.028 0.000 2.302 81 A HA 0.884 5.204 4.320 -0.000 0.000 0.285 81 A C -0.271 177.314 177.584 0.002 0.000 1.105 81 A CA 0.072 52.101 52.037 -0.013 0.000 0.816 81 A CB 0.768 19.776 19.000 0.013 0.000 1.067 81 A HN 0.836 nan 8.150 nan 0.000 0.489 82 A N 1.940 124.770 122.820 0.017 0.000 2.549 82 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 82 A C -2.544 175.078 177.584 0.064 0.000 1.061 82 A CA -1.355 50.698 52.037 0.027 0.000 0.690 82 A CB 0.977 19.973 19.000 -0.006 0.000 1.287 82 A HN 0.419 nan 8.150 nan 0.000 0.402 83 P HA -0.114 nan 4.420 nan 0.000 0.225 83 P C 1.257 178.618 177.300 0.102 0.000 1.148 83 P CA 1.975 65.133 63.100 0.097 0.000 0.779 83 P CB 0.279 32.028 31.700 0.082 0.000 0.780 84 S N -2.166 113.584 115.700 0.083 0.000 2.535 84 S HA 0.062 4.532 4.470 -0.000 0.000 0.214 84 S C 1.681 176.347 174.600 0.109 0.000 0.980 84 S CA -0.088 58.162 58.200 0.084 0.000 0.907 84 S CB -0.602 62.634 63.200 0.060 0.000 0.790 84 S HN 0.121 nan 8.310 nan 0.000 0.510 85 Q N 1.255 121.132 119.800 0.128 0.000 2.451 85 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 85 Q C -0.183 175.974 176.000 0.262 0.000 0.947 85 Q CA 0.327 56.264 55.803 0.223 0.000 0.937 85 Q CB -0.106 28.740 28.738 0.180 0.000 1.025 85 Q HN 0.438 nan 8.270 nan 0.000 0.511 86 T N 1.147 115.815 114.554 0.189 0.000 2.822 86 T HA 0.129 4.479 4.350 -0.000 0.000 0.288 86 T C -0.114 174.646 174.700 0.100 0.000 0.991 86 T CA 0.398 62.608 62.100 0.184 0.000 1.176 86 T CB 0.397 69.377 68.868 0.187 0.000 0.951 86 T HN 0.047 nan 8.240 nan 0.000 0.526 87 S N 1.652 117.383 115.700 0.052 0.000 2.683 87 S HA 0.444 4.914 4.470 -0.000 0.000 0.264 87 S C -1.519 172.911 174.600 -0.284 0.000 1.066 87 S CA -0.794 57.300 58.200 -0.176 0.000 0.846 87 S CB 0.773 63.712 63.200 -0.434 0.000 1.114 87 S HN 0.445 nan 8.310 nan 0.000 0.476 88 V N 2.413 122.027 119.914 -0.501 0.000 2.459 88 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 88 V C -1.491 174.159 176.094 -0.740 0.000 1.029 88 V CA -0.443 61.394 62.300 -0.772 0.000 0.874 88 V CB 1.062 32.215 31.823 -1.117 0.000 0.985 88 V HN 0.774 nan 8.190 nan 0.000 0.438 89 Y N 3.761 123.702 120.300 -0.599 0.000 2.377 89 Y HA 0.725 5.275 4.550 -0.000 0.000 0.339 89 Y C -0.444 175.297 175.900 -0.266 0.000 1.011 89 Y CA -0.746 57.219 58.100 -0.226 0.000 1.093 89 Y CB 1.698 40.098 38.460 -0.099 0.000 1.201 89 Y HN 0.507 nan 8.280 nan 0.000 0.455 90 F N 1.795 122.025 119.950 0.467 0.000 2.540 90 F HA 0.557 5.084 4.527 -0.000 0.000 0.317 90 F C -0.390 175.695 175.800 0.475 0.000 1.104 90 F CA -1.023 57.237 58.000 0.433 0.000 0.913 90 F CB 1.500 40.697 39.000 0.327 0.000 1.170 90 F HN 0.447 nan 8.300 nan 0.000 0.450 91 c N 3.232 121.991 118.600 0.265 0.000 2.379 91 c HA 0.962 5.532 4.570 -0.000 0.000 0.323 91 c C -0.429 173.667 174.090 0.009 0.000 1.262 91 c CA -0.130 56.022 56.329 -0.296 0.000 1.581 91 c CB -0.412 41.379 42.510 -1.198 0.000 2.221 91 c HN 0.991 nan 8.230 nan 0.000 0.497 92 A N 4.017 126.815 122.820 -0.037 0.000 2.469 92 A HA 0.981 5.300 4.320 -0.000 0.000 0.299 92 A C -0.511 177.139 177.584 0.109 0.000 1.098 92 A CA -0.079 51.854 52.037 -0.173 0.000 0.737 92 A CB 1.731 20.278 19.000 -0.755 0.000 1.312 92 A HN 1.918 nan 8.150 nan 0.000 0.414 93 S N -0.295 115.505 115.700 0.166 0.000 2.537 93 S HA 0.872 5.342 4.470 -0.000 0.000 0.270 93 S C -0.581 174.256 174.600 0.395 0.000 1.142 93 S CA 0.195 58.589 58.200 0.324 0.000 0.870 93 S CB 1.516 64.856 63.200 0.232 0.000 1.112 93 S HN 2.009 nan 8.310 nan 0.000 0.466 94 T N -0.080 114.643 114.554 0.282 0.000 2.816 94 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 94 T C -0.561 174.023 174.700 -0.194 0.000 1.230 94 T CA -0.497 61.534 62.100 -0.115 0.000 1.007 94 T CB 1.458 70.383 68.868 0.095 0.000 1.289 94 T HN 0.827 nan 8.240 nan 0.000 0.508 95 Y N -0.544 119.401 120.300 -0.591 0.000 3.280 95 Y HA 0.360 4.910 4.550 -0.000 0.000 0.195 95 Y C 2.124 177.804 175.900 -0.365 0.000 0.916 95 Y CA 0.707 58.447 58.100 -0.600 0.000 1.655 95 Y CB -0.012 38.024 38.460 -0.707 0.000 1.472 95 Y HN 0.883 nan 8.280 nan 0.000 0.384 96 H N -0.643 118.323 119.070 -0.172 0.000 2.562 96 H HA 0.382 4.938 4.556 -0.000 0.000 0.267 96 H C 1.127 176.410 175.328 -0.076 0.000 0.959 96 H CA 0.687 56.638 56.048 -0.162 0.000 1.204 96 H CB 0.961 30.684 29.762 -0.065 0.000 1.430 96 H HN 0.490 nan 8.280 nan 0.000 0.545 97 G N -0.704 108.127 108.800 0.051 0.000 3.450 97 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.147 97 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.147 97 G C -0.443 174.461 174.900 0.007 0.000 1.269 97 G CA -0.366 44.753 45.100 0.033 0.000 1.388 97 G HN 0.098 nan 8.290 nan 0.000 0.731 98 T N 1.838 116.404 114.554 0.019 0.000 2.905 98 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 98 T C 0.682 175.343 174.700 -0.064 0.000 1.024 98 T CA 0.697 62.759 62.100 -0.064 0.000 1.151 98 T CB 0.802 69.596 68.868 -0.124 0.000 0.987 98 T HN 0.760 nan 8.240 nan 0.000 0.535 99 G N 2.270 110.982 108.800 -0.147 0.000 2.372 99 G HA2 0.525 4.484 3.960 -0.000 0.000 0.283 99 G HA3 0.525 4.484 3.960 -0.000 0.000 0.283 99 G C -1.195 173.575 174.900 -0.218 0.000 1.177 99 G CA -0.546 44.493 45.100 -0.102 0.000 0.842 99 G HN 0.685 nan 8.290 nan 0.000 0.503 100 Y N 0.446 120.732 120.300 -0.023 0.000 2.429 100 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 100 Y C -0.217 175.633 175.900 -0.083 0.000 1.004 100 Y CA -0.716 57.402 58.100 0.030 0.000 1.075 100 Y CB 2.271 40.789 38.460 0.096 0.000 1.214 100 Y HN 0.441 nan 8.280 nan 0.000 0.455 101 F N 0.340 120.412 119.950 0.204 0.000 2.523 101 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 101 F C 0.795 176.703 175.800 0.181 0.000 1.061 101 F CA -0.779 57.325 58.000 0.173 0.000 0.967 101 F CB 1.659 40.713 39.000 0.091 0.000 1.218 101 F HN 0.555 nan 8.300 nan 0.000 0.480 102 G N 0.162 109.200 108.800 0.397 0.000 2.502 102 G HA2 0.260 4.219 3.960 -0.000 0.000 0.305 102 G HA3 0.260 4.219 3.960 -0.000 0.000 0.305 102 G C 0.194 175.291 174.900 0.329 0.000 1.190 102 G CA -0.472 44.789 45.100 0.269 0.000 0.933 102 G HN 0.773 nan 8.290 nan 0.000 0.503 103 E N -0.335 120.005 120.200 0.233 0.000 2.455 103 E HA 0.117 4.467 4.350 -0.000 0.000 0.202 103 E C 1.313 178.092 176.600 0.297 0.000 1.045 103 E CA 0.682 57.233 56.400 0.252 0.000 0.872 103 E CB -0.134 29.656 29.700 0.150 0.000 0.792 103 E HN 0.936 nan 8.360 nan 0.000 0.542 104 G N 0.531 109.422 108.800 0.151 0.000 2.722 104 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 104 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 104 G C -0.441 174.322 174.900 -0.229 0.000 1.282 104 G CA -0.436 44.454 45.100 -0.349 0.000 0.817 104 G HN 0.073 nan 8.290 nan 0.000 0.605 105 S N 2.057 117.559 115.700 -0.329 0.000 2.461 105 S HA 0.413 4.883 4.470 -0.000 0.000 0.322 105 S C 0.177 174.649 174.600 -0.214 0.000 1.063 105 S CA -0.474 57.640 58.200 -0.143 0.000 1.120 105 S CB 0.513 63.692 63.200 -0.036 0.000 0.968 105 S HN 0.462 nan 8.310 nan 0.000 0.467 106 W N 4.808 125.905 121.300 -0.339 0.000 2.529 106 W HA 0.250 4.909 4.660 -0.000 0.000 0.319 106 W C -0.226 176.254 176.519 -0.064 0.000 1.362 106 W CA -0.434 56.812 57.345 -0.164 0.000 1.348 106 W CB 0.149 29.524 29.460 -0.142 0.000 1.403 106 W HN 0.400 nan 8.180 nan 0.000 0.519 107 L N 4.596 125.957 121.223 0.230 0.000 2.325 107 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 107 L C -0.387 176.666 176.870 0.305 0.000 1.004 107 L CA 0.005 54.996 54.840 0.251 0.000 0.823 107 L CB 1.658 43.869 42.059 0.253 0.000 1.236 107 L HN 0.083 nan 8.230 nan 0.000 0.415 108 T N 4.042 118.785 114.554 0.315 0.000 2.847 108 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 108 T C -0.492 174.346 174.700 0.230 0.000 0.998 108 T CA -0.342 61.917 62.100 0.266 0.000 0.967 108 T CB 1.569 70.553 68.868 0.194 0.000 0.954 108 T HN 0.226 nan 8.240 nan 0.000 0.441 109 V N 4.609 124.652 119.914 0.215 0.000 2.465 109 V HA 0.629 4.749 4.120 -0.000 0.000 0.279 109 V C 0.381 176.607 176.094 0.220 0.000 1.045 109 V CA -0.646 61.766 62.300 0.187 0.000 0.938 109 V CB 1.166 33.077 31.823 0.145 0.000 0.986 109 V HN 0.774 nan 8.190 nan 0.000 0.467 110 V N 1.493 121.535 119.914 0.212 0.000 2.864 110 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 110 V C 0.832 177.017 176.094 0.152 0.000 1.073 110 V CA -0.619 61.819 62.300 0.230 0.000 0.956 110 V CB 1.893 33.897 31.823 0.301 0.000 1.023 110 V HN 0.633 nan 8.190 nan 0.000 0.435 111 E N 1.786 122.059 120.200 0.122 0.000 2.033 111 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 111 E C 0.610 177.258 176.600 0.080 0.000 1.011 111 E CA 2.417 58.867 56.400 0.083 0.000 0.815 111 E CB 0.051 29.787 29.700 0.060 0.000 0.755 111 E HN 1.097 nan 8.360 nan 0.000 0.451 112 D N -2.767 117.689 120.400 0.093 0.000 2.596 112 D HA 0.028 4.667 4.640 -0.000 0.000 0.262 112 D C 0.700 177.083 176.300 0.139 0.000 1.210 112 D CA -0.489 53.566 54.000 0.092 0.000 0.873 112 D CB 0.308 41.137 40.800 0.047 0.000 1.408 112 D HN 0.122 nan 8.370 nan 0.000 0.441 113 L N 0.248 121.572 121.223 0.168 0.000 2.362 113 L HA -0.067 4.272 4.340 -0.000 0.000 0.219 113 L C 1.910 178.976 176.870 0.326 0.000 1.134 113 L CA 0.833 55.836 54.840 0.271 0.000 0.807 113 L CB -0.762 41.509 42.059 0.353 0.000 0.927 113 L HN 0.449 nan 8.230 nan 0.000 0.447 114 N N 0.307 119.109 118.700 0.170 0.000 2.609 114 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 114 N C 1.568 177.099 175.510 0.034 0.000 1.157 114 N CA 0.588 53.680 53.050 0.069 0.000 0.918 114 N CB 0.165 38.615 38.487 -0.063 0.000 0.978 114 N HN -0.016 nan 8.380 nan 0.000 0.448 115 K N -0.673 119.801 120.400 0.123 0.000 2.243 115 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 115 K C -0.343 176.435 176.600 0.298 0.000 1.051 115 K CA 0.229 56.622 56.287 0.177 0.000 0.970 115 K CB 0.137 32.743 32.500 0.176 0.000 0.755 115 K HN -0.018 nan 8.250 nan 0.000 0.465 116 V N 2.234 122.283 119.914 0.226 0.000 2.488 116 V HA 0.220 4.340 4.120 -0.000 0.000 0.277 116 V C -0.373 175.717 176.094 -0.006 0.000 1.046 116 V CA -0.128 62.368 62.300 0.327 0.000 0.986 116 V CB 0.103 32.089 31.823 0.273 0.000 0.989 116 V HN -0.038 nan 8.190 nan 0.000 0.475 117 F N 6.280 126.429 119.950 0.332 0.000 2.556 117 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 117 F C -2.220 173.447 175.800 -0.221 0.000 1.106 117 F CA -2.174 55.892 58.000 0.110 0.000 0.911 117 F CB 2.870 41.947 39.000 0.129 0.000 1.190 117 F HN 0.327 nan 8.300 nan 0.000 0.448 118 P HA 0.281 nan 4.420 nan 0.000 0.278 118 P C -2.844 174.238 177.300 -0.363 0.000 1.266 118 P CA -1.913 60.699 63.100 -0.814 0.000 0.807 118 P CB 0.687 32.166 31.700 -0.369 0.000 1.094 119 P HA 0.299 nan 4.420 nan 0.000 0.279 119 P C -0.600 176.684 177.300 -0.028 0.000 1.252 119 P CA -0.125 62.951 63.100 -0.040 0.000 0.811 119 P CB 0.897 32.497 31.700 -0.166 0.000 1.035 120 E N 0.127 120.354 120.200 0.045 0.000 2.191 120 E HA 0.431 4.780 4.350 -0.000 0.000 0.278 120 E C -0.867 175.751 176.600 0.029 0.000 0.972 120 E CA -0.989 55.423 56.400 0.020 0.000 0.804 120 E CB 1.572 31.288 29.700 0.027 0.000 1.110 120 E HN 0.126 nan 8.360 nan 0.000 0.394 121 V N 2.369 122.276 119.914 -0.010 0.000 2.378 121 V HA 0.608 4.728 4.120 -0.000 0.000 0.288 121 V C -0.283 175.787 176.094 -0.040 0.000 1.016 121 V CA -0.574 61.713 62.300 -0.023 0.000 0.840 121 V CB 1.245 33.023 31.823 -0.075 0.000 0.994 121 V HN 0.773 nan 8.190 nan 0.000 0.431 122 A N 4.679 127.486 122.820 -0.023 0.000 2.354 122 A HA 0.966 5.285 4.320 -0.000 0.000 0.321 122 A C -0.958 176.516 177.584 -0.183 0.000 1.125 122 A CA -0.663 51.281 52.037 -0.156 0.000 0.799 122 A CB 1.988 20.851 19.000 -0.228 0.000 1.293 122 A HN 0.643 nan 8.150 nan 0.000 0.452 123 V N 0.941 120.646 119.914 -0.347 0.000 2.577 123 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 123 V C -1.515 174.385 176.094 -0.324 0.000 1.042 123 V CA -0.200 62.000 62.300 -0.166 0.000 0.872 123 V CB 1.342 33.151 31.823 -0.024 0.000 0.998 123 V HN 0.700 nan 8.190 nan 0.000 0.423 124 F N 2.285 122.262 119.950 0.045 0.000 2.375 124 F HA 0.473 5.000 4.527 0.000 0.000 0.361 124 F C 0.812 176.563 175.800 -0.081 0.000 1.117 124 F CA -0.603 57.397 58.000 0.001 0.000 1.037 124 F CB 1.184 40.181 39.000 -0.005 0.000 1.192 124 F HN 0.474 nan 8.300 nan 0.000 0.452 125 E N 4.221 124.439 120.200 0.030 0.000 2.398 125 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 125 E C -2.118 174.290 176.600 -0.321 0.000 1.046 125 E CA -1.666 54.602 56.400 -0.220 0.000 0.908 125 E CB 0.133 29.862 29.700 0.049 0.000 0.963 125 E HN 0.259 nan 8.360 nan 0.000 0.431 126 P HA -0.065 nan 4.420 nan 0.000 0.269 126 P C -0.689 176.464 177.300 -0.244 0.000 1.217 126 P CA -0.041 62.760 63.100 -0.499 0.000 0.783 126 P CB 0.496 31.732 31.700 -0.775 0.000 0.898 127 S N -0.214 115.401 115.700 -0.142 0.000 2.601 127 S HA 0.197 4.667 4.470 -0.000 0.000 0.271 127 S C 0.977 175.564 174.600 -0.022 0.000 1.305 127 S CA -0.385 57.784 58.200 -0.051 0.000 1.022 127 S CB 1.110 64.285 63.200 -0.041 0.000 0.940 127 S HN 0.370 nan 8.310 nan 0.000 0.525 128 E N 1.055 121.272 120.200 0.029 0.000 2.427 128 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 128 E C 1.827 178.456 176.600 0.048 0.000 1.028 128 E CA 0.868 57.302 56.400 0.057 0.000 0.864 128 E CB -0.458 29.286 29.700 0.074 0.000 0.813 128 E HN 0.795 nan 8.360 nan 0.000 0.514 129 A N 0.430 123.267 122.820 0.030 0.000 1.897 129 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 129 A C 2.115 179.731 177.584 0.052 0.000 1.181 129 A CA 1.369 53.429 52.037 0.039 0.000 0.620 129 A CB -0.373 18.633 19.000 0.010 0.000 0.821 129 A HN 0.313 nan 8.150 nan 0.000 0.443 130 E N -0.211 119.994 120.200 0.008 0.000 2.106 130 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 130 E C 1.819 178.445 176.600 0.042 0.000 0.984 130 E CA 1.124 57.527 56.400 0.005 0.000 0.806 130 E CB -0.158 29.510 29.700 -0.054 0.000 0.750 130 E HN 0.662 nan 8.360 nan 0.000 0.458 131 I N 0.197 120.789 120.570 0.037 0.000 2.353 131 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 131 I C 2.516 178.679 176.117 0.076 0.000 1.119 131 I CA 0.551 61.888 61.300 0.063 0.000 1.417 131 I CB -0.035 38.020 38.000 0.091 0.000 1.078 131 I HN 0.024 nan 8.210 nan 0.000 0.421 132 S N -0.844 114.904 115.700 0.079 0.000 2.395 132 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 132 S C 1.979 176.619 174.600 0.067 0.000 1.027 132 S CA 1.093 59.334 58.200 0.069 0.000 0.965 132 S CB -0.207 63.033 63.200 0.067 0.000 0.812 132 S HN 0.502 nan 8.310 nan 0.000 0.482 133 H N 0.127 119.202 119.070 0.009 0.000 2.448 133 H HA 0.041 4.597 4.556 -0.001 0.000 0.292 133 H C 2.072 177.401 175.328 0.002 0.000 1.035 133 H CA 1.808 57.858 56.048 0.003 0.000 1.349 133 H CB 0.302 30.062 29.762 -0.003 0.000 1.425 133 H HN 0.476 nan 8.280 nan 0.000 0.539 134 T N -3.673 110.972 114.554 0.153 0.000 2.975 134 T HA 0.071 4.421 4.350 -0.000 0.000 0.261 134 T C 0.573 175.307 174.700 0.055 0.000 0.984 134 T CA 0.084 62.247 62.100 0.105 0.000 0.911 134 T CB 0.528 69.450 68.868 0.090 0.000 1.127 134 T HN 0.338 nan 8.240 nan 0.000 0.514 135 Q N 0.224 120.056 119.800 0.054 0.000 2.452 135 Q HA -0.156 4.184 4.340 -0.000 0.000 0.248 135 Q C -0.575 175.458 176.000 0.054 0.000 0.874 135 Q CA 1.185 57.020 55.803 0.054 0.000 1.208 135 Q CB -2.030 26.734 28.738 0.042 0.000 1.569 135 Q HN 0.671 nan 8.270 nan 0.000 0.579 136 K N -0.211 120.213 120.400 0.039 0.000 2.395 136 K HA 0.814 5.134 4.320 -0.000 0.000 0.247 136 K C -0.765 175.823 176.600 -0.020 0.000 0.973 136 K CA -0.102 56.194 56.287 0.015 0.000 0.828 136 K CB 2.199 34.697 32.500 -0.004 0.000 1.272 136 K HN 0.113 nan 8.250 nan 0.000 0.439 137 A N 1.483 124.268 122.820 -0.058 0.000 2.457 137 A HA 0.398 4.718 4.320 -0.000 0.000 0.283 137 A C -0.915 176.519 177.584 -0.249 0.000 1.166 137 A CA -0.637 51.297 52.037 -0.171 0.000 0.740 137 A CB 0.875 19.787 19.000 -0.148 0.000 1.181 137 A HN 0.531 nan 8.150 nan 0.000 0.446 138 T N 3.331 117.729 114.554 -0.260 0.000 2.744 138 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 138 T C -0.172 174.339 174.700 -0.315 0.000 0.957 138 T CA 0.032 61.979 62.100 -0.255 0.000 1.002 138 T CB 0.401 69.166 68.868 -0.171 0.000 0.919 138 T HN 0.429 nan 8.240 nan 0.000 0.468 139 L N 3.917 124.923 121.223 -0.361 0.000 2.289 139 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 139 L C -0.185 176.676 176.870 -0.015 0.000 1.049 139 L CA -0.505 54.175 54.840 -0.267 0.000 0.804 139 L CB 1.330 43.176 42.059 -0.356 0.000 1.195 139 L HN 0.374 nan 8.230 nan 0.000 0.428 140 V N 2.399 122.398 119.914 0.142 0.000 2.547 140 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 140 V C -0.541 175.801 176.094 0.414 0.000 1.040 140 V CA -0.632 61.815 62.300 0.246 0.000 0.913 140 V CB 1.827 33.710 31.823 0.100 0.000 0.992 140 V HN 0.873 nan 8.190 nan 0.000 0.449 141 c N 6.611 125.445 118.600 0.389 0.000 2.408 141 c HA 0.723 5.293 4.570 -0.000 0.000 0.321 141 c C -0.661 173.555 174.090 0.210 0.000 1.245 141 c CA -0.590 55.889 56.329 0.250 0.000 1.523 141 c CB 0.009 42.506 42.510 -0.022 0.000 2.178 141 c HN 0.881 nan 8.230 nan 0.000 0.488 142 L N 5.476 126.844 121.223 0.242 0.000 2.333 142 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 142 L C 0.253 177.217 176.870 0.158 0.000 1.004 142 L CA -0.260 54.706 54.840 0.209 0.000 0.820 142 L CB 1.663 43.892 42.059 0.282 0.000 1.247 142 L HN 0.853 nan 8.230 nan 0.000 0.416 143 A N 2.325 125.252 122.820 0.178 0.000 2.277 143 A HA 0.665 4.985 4.320 -0.000 0.000 0.318 143 A C -0.048 177.772 177.584 0.393 0.000 1.339 143 A CA -0.429 51.750 52.037 0.237 0.000 0.875 143 A CB 0.561 19.669 19.000 0.181 0.000 1.158 143 A HN 0.645 nan 8.150 nan 0.000 0.514 144 T N -0.924 113.788 114.554 0.264 0.000 2.912 144 T HA 0.656 5.006 4.350 -0.000 0.000 0.288 144 T C 0.672 175.430 174.700 0.098 0.000 1.030 144 T CA -0.006 62.172 62.100 0.129 0.000 1.020 144 T CB 1.507 70.413 68.868 0.062 0.000 1.056 144 T HN 2.263 nan 8.240 nan 0.000 0.480 145 G N 1.789 110.540 108.800 -0.082 0.000 2.256 145 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.272 145 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.272 145 G C -0.281 174.630 174.900 0.018 0.000 1.076 145 G CA 0.166 45.204 45.100 -0.103 0.000 0.882 145 G HN 1.378 nan 8.290 nan 0.000 0.497 146 F N -1.588 118.403 119.950 0.067 0.000 2.495 146 F HA 0.879 5.406 4.527 -0.000 0.000 0.327 146 F C -0.561 175.450 175.800 0.352 0.000 1.103 146 F CA -2.584 55.457 58.000 0.067 0.000 0.949 146 F CB 1.473 40.395 39.000 -0.129 0.000 1.142 146 F HN 0.026 nan 8.300 nan 0.000 0.457 147 F N 3.552 123.768 119.950 0.443 0.000 2.577 147 F HA 0.767 5.294 4.527 -0.000 0.000 0.318 147 F C -2.500 173.632 175.800 0.552 0.000 1.065 147 F CA -2.488 55.808 58.000 0.494 0.000 0.929 147 F CB 2.168 41.428 39.000 0.432 0.000 1.237 147 F HN 0.396 nan 8.300 nan 0.000 0.468 148 P HA -0.272 nan 4.420 nan 0.000 0.257 148 P C -0.846 176.181 177.300 -0.454 0.000 1.175 148 P CA 0.801 63.418 63.100 -0.805 0.000 0.838 148 P CB 0.332 31.668 31.700 -0.605 0.000 0.620 149 D N 2.424 122.403 120.400 -0.701 0.000 2.841 149 D HA -0.043 4.596 4.640 -0.000 0.000 0.244 149 D C -0.034 176.153 176.300 -0.188 0.000 1.228 149 D CA 0.347 54.072 54.000 -0.457 0.000 0.872 149 D CB -1.024 39.385 40.800 -0.652 0.000 1.082 149 D HN 0.430 nan 8.370 nan 0.000 0.457 150 H N -0.576 118.417 119.070 -0.130 0.000 2.328 150 H HA 0.358 4.914 4.556 -0.000 0.000 0.230 150 H C -0.295 174.748 175.328 -0.475 0.000 1.481 150 H CA -1.000 54.760 56.048 -0.480 0.000 1.306 150 H CB 0.471 29.864 29.762 -0.616 0.000 1.531 150 H HN -0.005 nan 8.280 nan 0.000 0.533 151 V N -1.011 118.749 119.914 -0.257 0.000 3.001 151 V HA 0.581 4.700 4.120 -0.000 0.000 0.314 151 V C -0.352 175.654 176.094 -0.148 0.000 1.099 151 V CA -1.103 61.055 62.300 -0.236 0.000 0.989 151 V CB 2.793 34.345 31.823 -0.452 0.000 1.040 151 V HN 0.452 nan 8.190 nan 0.000 0.434 152 E N 2.457 122.610 120.200 -0.079 0.000 2.260 152 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 152 E C -1.373 175.215 176.600 -0.021 0.000 0.887 152 E CA -0.512 55.885 56.400 -0.005 0.000 0.777 152 E CB 2.887 32.642 29.700 0.092 0.000 1.205 152 E HN 0.773 nan 8.360 nan 0.000 0.414 153 L N 2.323 123.542 121.223 -0.008 0.000 2.325 153 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 153 L C -0.924 175.962 176.870 0.026 0.000 1.023 153 L CA -0.220 54.600 54.840 -0.034 0.000 0.811 153 L CB 1.230 43.252 42.059 -0.061 0.000 1.249 153 L HN 0.690 nan 8.230 nan 0.000 0.431 154 S N 1.652 117.363 115.700 0.018 0.000 2.546 154 S HA 0.532 5.001 4.470 -0.000 0.000 0.274 154 S C -1.578 173.057 174.600 0.058 0.000 1.121 154 S CA -0.783 57.486 58.200 0.115 0.000 0.887 154 S CB 0.923 64.334 63.200 0.350 0.000 1.094 154 S HN 0.601 nan 8.310 nan 0.000 0.474 155 W N 1.127 122.460 121.300 0.055 0.000 2.390 155 W HA 0.617 5.277 4.660 -0.000 0.000 0.312 155 W C -1.248 175.244 176.519 -0.045 0.000 1.123 155 W CA -0.116 57.278 57.345 0.081 0.000 1.202 155 W CB 1.119 30.580 29.460 0.002 0.000 1.251 155 W HN 0.660 nan 8.180 nan 0.000 0.511 156 W N 4.197 125.636 121.300 0.233 0.000 2.362 156 W HA 0.547 5.207 4.660 -0.000 0.000 0.316 156 W C -1.052 175.560 176.519 0.155 0.000 1.024 156 W CA -0.932 56.495 57.345 0.136 0.000 1.270 156 W CB 0.871 30.364 29.460 0.055 0.000 1.273 156 W HN -0.178 nan 8.180 nan 0.000 0.424 157 V N 5.257 125.303 119.914 0.220 0.000 2.370 157 V HA 0.190 4.310 4.120 -0.000 0.000 0.279 157 V C 0.384 176.520 176.094 0.071 0.000 1.029 157 V CA -0.879 61.492 62.300 0.117 0.000 0.870 157 V CB 1.119 33.045 31.823 0.173 0.000 0.984 157 V HN 0.670 nan 8.190 nan 0.000 0.451 158 N N 4.563 123.255 118.700 -0.013 0.000 2.716 158 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 158 N C 1.188 176.752 175.510 0.091 0.000 1.033 158 N CA 1.311 54.368 53.050 0.012 0.000 0.727 158 N CB -0.903 37.581 38.487 -0.006 0.000 0.950 158 N HN 1.426 nan 8.380 nan 0.000 0.541 159 G N -1.341 107.572 108.800 0.189 0.000 2.176 159 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 159 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 159 G C -0.040 175.076 174.900 0.360 0.000 0.979 159 G CA 0.797 46.046 45.100 0.248 0.000 0.641 159 G HN 0.473 nan 8.290 nan 0.000 0.530 160 K N 0.745 121.274 120.400 0.215 0.000 2.376 160 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 160 K C -0.041 176.392 176.600 -0.277 0.000 0.939 160 K CA -0.724 55.577 56.287 0.022 0.000 0.809 160 K CB 2.122 34.621 32.500 -0.002 0.000 1.121 160 K HN 0.326 nan 8.250 nan 0.000 0.425 161 E N 2.002 121.666 120.200 -0.893 0.000 2.442 161 E HA 0.020 4.370 4.350 -0.000 0.000 0.262 161 E C -0.973 175.255 176.600 -0.620 0.000 1.004 161 E CA 0.057 55.714 56.400 -1.239 0.000 0.928 161 E CB 0.839 29.629 29.700 -1.517 0.000 0.937 161 E HN 0.145 nan 8.360 nan 0.000 0.446 162 V N 4.049 123.647 119.914 -0.525 0.000 2.864 162 V HA 0.222 4.342 4.120 -0.000 0.000 0.314 162 V C 0.045 175.845 176.094 -0.490 0.000 1.073 162 V CA -0.451 61.642 62.300 -0.346 0.000 0.956 162 V CB 1.887 33.631 31.823 -0.133 0.000 1.023 162 V HN 0.796 nan 8.190 nan 0.000 0.435 163 H N 0.557 119.593 119.070 -0.056 0.000 2.573 163 H HA 0.197 4.753 4.556 -0.000 0.000 0.236 163 H C 1.283 176.587 175.328 -0.041 0.000 0.907 163 H CA 0.723 56.753 56.048 -0.030 0.000 1.058 163 H CB 0.449 30.192 29.762 -0.031 0.000 1.417 163 H HN 0.589 nan 8.280 nan 0.000 0.425 164 S N 0.369 116.102 115.700 0.054 0.000 2.558 164 S HA 0.200 4.670 4.470 -0.000 0.000 0.293 164 S C 1.460 176.023 174.600 -0.062 0.000 1.292 164 S CA 1.189 59.383 58.200 -0.011 0.000 1.063 164 S CB 0.068 63.245 63.200 -0.038 0.000 0.831 164 S HN 0.814 nan 8.310 nan 0.000 0.499 165 G N 2.447 111.207 108.800 -0.067 0.000 2.162 165 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 165 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 165 G C 0.070 174.879 174.900 -0.151 0.000 0.976 165 G CA 0.190 45.222 45.100 -0.113 0.000 0.655 165 G HN 1.099 nan 8.290 nan 0.000 0.533 166 V N -0.178 119.680 119.914 -0.093 0.000 2.532 166 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 166 V C 0.356 176.462 176.094 0.021 0.000 1.041 166 V CA -0.261 61.993 62.300 -0.076 0.000 0.926 166 V CB 1.909 33.758 31.823 0.044 0.000 0.992 166 V HN 0.587 nan 8.190 nan 0.000 0.457 167 C N 3.834 123.170 119.300 0.059 0.000 2.781 167 C HA 0.568 5.028 4.460 -0.000 0.000 0.348 167 C C 0.202 175.278 174.990 0.142 0.000 1.051 167 C CA -0.252 58.818 59.018 0.086 0.000 1.347 167 C CB 0.286 28.052 27.740 0.042 0.000 1.846 167 C HN 0.981 nan 8.230 nan 0.000 0.473 168 T N 4.177 118.827 114.554 0.159 0.000 2.867 168 T HA 0.297 4.647 4.350 -0.000 0.000 0.282 168 T C -0.303 174.470 174.700 0.120 0.000 1.000 168 T CA -0.136 62.063 62.100 0.164 0.000 1.042 168 T CB 0.885 69.856 68.868 0.171 0.000 0.973 168 T HN 0.606 nan 8.240 nan 0.000 0.465 169 D N 3.835 124.305 120.400 0.116 0.000 2.455 169 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 169 D C -1.306 175.054 176.300 0.100 0.000 1.138 169 D CA -1.293 52.767 54.000 0.101 0.000 0.877 169 D CB 1.326 42.190 40.800 0.106 0.000 1.187 169 D HN 0.271 nan 8.370 nan 0.000 0.451 170 P HA 0.007 nan 4.420 nan 0.000 0.235 170 P C -0.053 177.309 177.300 0.104 0.000 1.177 170 P CA 0.630 63.785 63.100 0.091 0.000 0.785 170 P CB 0.672 32.419 31.700 0.078 0.000 0.885 171 Q N 0.554 120.417 119.800 0.106 0.000 2.292 171 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 171 Q C -2.582 173.501 176.000 0.138 0.000 1.024 171 Q CA -2.101 53.774 55.803 0.120 0.000 0.768 171 Q CB 2.507 31.311 28.738 0.111 0.000 1.250 171 Q HN 0.098 nan 8.270 nan 0.000 0.447 172 P HA 0.096 nan 4.420 nan 0.000 0.269 172 P C -0.793 176.644 177.300 0.228 0.000 1.215 172 P CA -0.313 62.916 63.100 0.215 0.000 0.780 172 P CB 0.529 32.354 31.700 0.209 0.000 0.898 173 L N -0.432 120.895 121.223 0.173 0.000 2.331 173 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 173 L C 0.042 176.930 176.870 0.030 0.000 1.022 173 L CA -0.811 54.093 54.840 0.106 0.000 0.812 173 L CB 0.911 42.999 42.059 0.048 0.000 1.257 173 L HN 0.121 nan 8.230 nan 0.000 0.435 174 K N 1.954 122.324 120.400 -0.049 0.000 2.339 174 K HA 0.153 4.473 4.320 -0.000 0.000 0.286 174 K C 0.362 176.857 176.600 -0.175 0.000 1.050 174 K CA -0.172 55.982 56.287 -0.223 0.000 0.956 174 K CB 1.184 33.562 32.500 -0.204 0.000 0.990 174 K HN 0.712 nan 8.250 nan 0.000 0.475 175 E N 1.982 122.048 120.200 -0.223 0.000 2.268 175 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 175 E C -0.040 176.473 176.600 -0.144 0.000 0.995 175 E CA 0.977 57.277 56.400 -0.166 0.000 0.836 175 E CB 0.210 29.800 29.700 -0.184 0.000 0.763 175 E HN 0.483 nan 8.360 nan 0.000 0.491 176 Q N -0.009 119.691 119.800 -0.167 0.000 3.090 176 Q HA 0.148 4.488 4.340 -0.000 0.000 0.241 176 Q C -2.300 173.629 176.000 -0.118 0.000 0.958 176 Q CA -1.448 54.276 55.803 -0.132 0.000 0.715 176 Q CB 1.659 30.314 28.738 -0.139 0.000 1.298 176 Q HN 0.001 nan 8.270 nan 0.000 0.468 177 P HA -0.120 nan 4.420 nan 0.000 0.234 177 P C 0.771 178.045 177.300 -0.043 0.000 1.162 177 P CA 0.817 63.880 63.100 -0.060 0.000 0.759 177 P CB 0.324 32.002 31.700 -0.037 0.000 0.813 178 A N -1.468 121.323 122.820 -0.048 0.000 2.044 178 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 178 A C 0.885 178.449 177.584 -0.034 0.000 1.169 178 A CA 0.327 52.344 52.037 -0.033 0.000 0.724 178 A CB -0.686 18.296 19.000 -0.031 0.000 0.840 178 A HN 0.103 nan 8.150 nan 0.000 0.463 179 L N 1.161 122.349 121.223 -0.058 0.000 2.397 179 L HA 0.166 4.506 4.340 -0.000 0.000 0.271 179 L C 1.396 178.243 176.870 -0.037 0.000 1.148 179 L CA 0.209 55.013 54.840 -0.059 0.000 0.825 179 L CB 0.929 42.927 42.059 -0.101 0.000 1.117 179 L HN 0.591 nan 8.230 nan 0.000 0.456 180 N N -0.033 118.667 118.700 0.000 0.000 2.270 180 N HA -0.141 4.599 4.740 -0.000 0.000 0.181 180 N C 0.169 175.746 175.510 0.111 0.000 1.016 180 N CA 1.012 54.099 53.050 0.061 0.000 0.870 180 N CB -0.075 38.458 38.487 0.077 0.000 0.979 180 N HN 0.684 nan 8.380 nan 0.000 0.431 181 D N -0.235 120.172 120.400 0.012 0.000 2.738 181 D HA 0.104 4.744 4.640 -0.000 0.000 0.246 181 D C -0.304 175.752 176.300 -0.407 0.000 1.270 181 D CA -0.625 53.316 54.000 -0.097 0.000 0.833 181 D CB -0.137 40.504 40.800 -0.265 0.000 1.040 181 D HN 0.197 nan 8.370 nan 0.000 0.487 182 S N 0.166 115.719 115.700 -0.245 0.000 2.573 182 S HA 0.131 4.601 4.470 -0.000 0.000 0.277 182 S C 0.616 174.960 174.600 -0.427 0.000 1.346 182 S CA -0.584 57.413 58.200 -0.339 0.000 1.034 182 S CB 0.738 63.749 63.200 -0.315 0.000 0.879 182 S HN 0.199 nan 8.310 nan 0.000 0.528 183 R N 1.265 121.551 120.500 -0.357 0.000 2.679 183 R HA 0.271 4.611 4.340 -0.000 0.000 0.269 183 R C -0.936 175.070 176.300 -0.489 0.000 1.076 183 R CA 0.040 55.982 56.100 -0.264 0.000 1.160 183 R CB 0.318 30.472 30.300 -0.244 0.000 1.054 183 R HN 0.654 nan 8.270 nan 0.000 0.507 184 Y N -0.903 119.143 120.300 -0.424 0.000 2.549 184 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 184 Y C 0.095 175.447 175.900 -0.914 0.000 1.053 184 Y CA -0.743 56.954 58.100 -0.671 0.000 1.105 184 Y CB 2.152 40.126 38.460 -0.811 0.000 1.258 184 Y HN 0.614 nan 8.280 nan 0.000 0.478 185 A N 2.005 124.640 122.820 -0.309 0.000 2.435 185 A HA 0.821 5.141 4.320 -0.000 0.000 0.304 185 A C -2.205 175.459 177.584 0.133 0.000 1.064 185 A CA -0.636 51.341 52.037 -0.100 0.000 0.727 185 A CB 1.567 20.543 19.000 -0.041 0.000 1.284 185 A HN 0.663 nan 8.150 nan 0.000 0.415 186 L N 1.630 123.016 121.223 0.273 0.000 2.431 186 L HA 0.772 5.112 4.340 -0.000 0.000 0.266 186 L C -0.076 176.901 176.870 0.179 0.000 0.978 186 L CA 0.164 55.156 54.840 0.254 0.000 0.822 186 L CB 2.346 44.602 42.059 0.329 0.000 1.310 186 L HN 0.963 nan 8.230 nan 0.000 0.409 187 S N 2.318 118.102 115.700 0.140 0.000 2.568 187 S HA 0.926 5.396 4.470 -0.000 0.000 0.302 187 S C -0.658 174.033 174.600 0.151 0.000 1.082 187 S CA -0.539 57.737 58.200 0.128 0.000 1.009 187 S CB 1.832 65.084 63.200 0.087 0.000 1.069 187 S HN 0.812 nan 8.310 nan 0.000 0.500 188 S N 0.384 116.205 115.700 0.202 0.000 2.541 188 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 188 S C -1.568 173.266 174.600 0.390 0.000 1.133 188 S CA -0.879 57.507 58.200 0.310 0.000 0.876 188 S CB 1.096 64.505 63.200 0.348 0.000 1.105 188 S HN 0.837 nan 8.310 nan 0.000 0.470 189 R N 1.542 122.220 120.500 0.297 0.000 2.740 189 R HA 0.795 5.135 4.340 -0.000 0.000 0.282 189 R C -1.471 174.670 176.300 -0.264 0.000 0.969 189 R CA -0.766 55.382 56.100 0.081 0.000 0.918 189 R CB 1.592 31.886 30.300 -0.009 0.000 1.175 189 R HN 0.438 nan 8.270 nan 0.000 0.464 190 L N 0.997 121.849 121.223 -0.618 0.000 2.441 190 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 190 L C -1.167 175.392 176.870 -0.518 0.000 0.973 190 L CA -0.342 53.953 54.840 -0.907 0.000 0.842 190 L CB 1.604 42.530 42.059 -1.889 0.000 1.239 190 L HN 0.587 nan 8.230 nan 0.000 0.406 191 R N 4.259 124.557 120.500 -0.337 0.000 2.437 191 R HA 0.858 5.197 4.340 -0.000 0.000 0.310 191 R C -1.273 174.933 176.300 -0.157 0.000 0.955 191 R CA -0.562 55.405 56.100 -0.223 0.000 0.851 191 R CB 1.600 31.807 30.300 -0.155 0.000 1.161 191 R HN 0.616 nan 8.270 nan 0.000 0.446 192 V N 0.365 120.222 119.914 -0.094 0.000 3.141 192 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 192 V C -0.029 176.104 176.094 0.064 0.000 1.157 192 V CA -1.067 61.236 62.300 0.006 0.000 1.041 192 V CB 1.718 33.650 31.823 0.181 0.000 1.071 192 V HN 0.871 nan 8.190 nan 0.000 0.441 193 S N 1.328 117.086 115.700 0.098 0.000 2.579 193 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 193 S C 1.411 176.134 174.600 0.205 0.000 1.345 193 S CA 0.172 58.443 58.200 0.119 0.000 1.031 193 S CB 1.095 64.357 63.200 0.103 0.000 0.892 193 S HN 2.022 nan 8.310 nan 0.000 0.529 194 A N 3.023 125.941 122.820 0.162 0.000 1.917 194 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 194 A C 2.321 180.050 177.584 0.242 0.000 1.182 194 A CA 2.280 54.438 52.037 0.203 0.000 0.633 194 A CB -2.121 16.967 19.000 0.145 0.000 0.819 194 A HN 1.012 nan 8.150 nan 0.000 0.448 195 T N -1.012 113.660 114.554 0.198 0.000 2.653 195 T HA -0.249 4.100 4.350 -0.000 0.000 0.268 195 T C 1.663 176.498 174.700 0.225 0.000 1.035 195 T CA 1.697 63.906 62.100 0.180 0.000 1.154 195 T CB -0.546 68.422 68.868 0.166 0.000 0.862 195 T HN 0.453 nan 8.240 nan 0.000 0.441 196 F N 0.366 120.405 119.950 0.148 0.000 2.186 196 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 196 F C 2.312 178.294 175.800 0.303 0.000 1.090 196 F CA 1.001 59.120 58.000 0.197 0.000 1.307 196 F CB -0.115 39.007 39.000 0.203 0.000 1.019 196 F HN 0.284 nan 8.300 nan 0.000 0.489 197 W N 1.186 122.601 121.300 0.192 0.000 2.436 197 W HA -0.117 4.543 4.660 -0.000 0.000 0.284 197 W C 1.026 177.591 176.519 0.076 0.000 1.225 197 W CA 0.899 58.301 57.345 0.096 0.000 1.271 197 W CB -0.384 29.073 29.460 -0.004 0.000 1.114 197 W HN 0.087 nan 8.180 nan 0.000 0.559 198 Q N 0.862 120.608 119.800 -0.091 0.000 2.329 198 Q HA -0.060 4.280 4.340 -0.000 0.000 0.208 198 Q C -0.286 175.607 176.000 -0.178 0.000 0.934 198 Q CA 0.103 55.800 55.803 -0.176 0.000 0.951 198 Q CB -0.333 28.415 28.738 0.017 0.000 1.017 198 Q HN -0.013 nan 8.270 nan 0.000 0.490 199 N N 0.422 118.989 118.700 -0.222 0.000 2.564 199 N HA 0.183 4.923 4.740 -0.000 0.000 0.248 199 N C -2.348 173.055 175.510 -0.179 0.000 0.986 199 N CA -2.350 50.595 53.050 -0.176 0.000 0.921 199 N CB 1.427 39.812 38.487 -0.171 0.000 1.136 199 N HN -0.201 nan 8.380 nan 0.000 0.509 200 P HA -0.077 nan 4.420 nan 0.000 0.223 200 P C 1.099 178.452 177.300 0.089 0.000 1.144 200 P CA 0.737 63.810 63.100 -0.045 0.000 0.783 200 P CB 0.302 31.954 31.700 -0.080 0.000 0.771 201 R N -0.875 119.641 120.500 0.027 0.000 2.235 201 R HA 0.027 4.366 4.340 -0.000 0.000 0.213 201 R C 0.008 176.374 176.300 0.110 0.000 1.059 201 R CA 0.617 56.773 56.100 0.092 0.000 0.997 201 R CB -0.414 29.892 30.300 0.010 0.000 0.884 201 R HN 0.270 nan 8.270 nan 0.000 0.462 202 N N 1.023 119.679 118.700 -0.072 0.000 2.419 202 N HA 0.011 4.751 4.740 -0.000 0.000 0.264 202 N C -0.727 174.478 175.510 -0.508 0.000 1.031 202 N CA 0.095 52.909 53.050 -0.394 0.000 0.951 202 N CB 0.892 38.939 38.487 -0.733 0.000 1.101 202 N HN 0.159 nan 8.380 nan 0.000 0.488 203 H N 2.672 121.231 119.070 -0.852 0.000 2.457 203 H HA 0.410 4.966 4.556 -0.000 0.000 0.335 203 H C -1.203 173.615 175.328 -0.850 0.000 1.115 203 H CA -0.429 54.981 56.048 -1.063 0.000 1.219 203 H CB 0.726 29.665 29.762 -1.371 0.000 1.471 203 H HN 0.315 nan 8.280 nan 0.000 0.491 204 F N 3.669 123.187 119.950 -0.720 0.000 2.539 204 F HA 0.360 4.887 4.527 0.000 0.000 0.318 204 F C 0.110 175.717 175.800 -0.321 0.000 1.135 204 F CA -0.847 57.017 58.000 -0.226 0.000 0.915 204 F CB 1.760 40.830 39.000 0.116 0.000 1.176 204 F HN 0.446 nan 8.300 nan 0.000 0.440 205 R N 2.336 122.894 120.500 0.096 0.000 2.575 205 R HA 0.686 5.026 4.340 -0.000 0.000 0.293 205 R C -1.840 174.458 176.300 -0.004 0.000 0.983 205 R CA -0.466 55.632 56.100 -0.003 0.000 0.887 205 R CB 1.643 31.940 30.300 -0.006 0.000 1.184 205 R HN 0.836 nan 8.270 nan 0.000 0.445 206 c N 5.499 123.944 118.600 -0.259 0.000 2.206 206 c HA 0.382 4.952 4.570 -0.000 0.000 0.324 206 c C -0.326 173.565 174.090 -0.332 0.000 1.120 206 c CA -0.345 55.630 56.329 -0.589 0.000 1.546 206 c CB -0.012 41.997 42.510 -0.835 0.000 2.023 206 c HN 0.947 nan 8.230 nan 0.000 0.448 207 Q N 4.140 123.808 119.800 -0.220 0.000 2.241 207 Q HA 0.705 5.045 4.340 -0.000 0.000 0.254 207 Q C -1.335 174.572 176.000 -0.154 0.000 0.917 207 Q CA -0.326 55.365 55.803 -0.186 0.000 0.919 207 Q CB 1.433 30.021 28.738 -0.250 0.000 1.237 207 Q HN 0.658 nan 8.270 nan 0.000 0.434 208 V N 3.739 123.554 119.914 -0.164 0.000 2.588 208 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 208 V C -1.019 174.976 176.094 -0.164 0.000 1.042 208 V CA -0.764 61.439 62.300 -0.161 0.000 0.877 208 V CB 1.855 33.562 31.823 -0.192 0.000 0.996 208 V HN 0.836 nan 8.190 nan 0.000 0.425 209 Q N 3.891 123.594 119.800 -0.163 0.000 2.368 209 Q HA 0.479 4.819 4.340 -0.000 0.000 0.263 209 Q C -1.373 174.445 176.000 -0.303 0.000 1.009 209 Q CA -0.291 55.370 55.803 -0.238 0.000 0.818 209 Q CB 1.244 29.836 28.738 -0.243 0.000 1.239 209 Q HN 0.580 nan 8.270 nan 0.000 0.464 210 F N 4.429 124.100 119.950 -0.464 0.000 2.396 210 F HA 0.416 4.943 4.527 -0.000 0.000 0.343 210 F C -1.402 174.065 175.800 -0.554 0.000 1.104 210 F CA -0.704 57.043 58.000 -0.423 0.000 1.161 210 F CB 0.549 39.379 39.000 -0.284 0.000 1.146 210 F HN 0.537 nan 8.300 nan 0.000 0.522 211 Y N 5.152 124.903 120.300 -0.915 0.000 2.369 211 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 211 Y C 0.638 175.835 175.900 -1.172 0.000 0.961 211 Y CA -0.080 57.521 58.100 -0.832 0.000 1.186 211 Y CB 1.263 39.319 38.460 -0.673 0.000 1.139 211 Y HN 0.742 nan 8.280 nan 0.000 0.494 212 G N 2.270 110.569 108.800 -0.835 0.000 3.382 212 G HA2 0.443 4.403 3.960 -0.000 0.000 0.183 212 G HA3 0.443 4.403 3.960 -0.000 0.000 0.183 212 G C -0.773 174.004 174.900 -0.204 0.000 1.246 212 G CA -0.792 43.938 45.100 -0.615 0.000 0.828 212 G HN 0.358 nan 8.290 nan 0.000 0.728 213 L N 1.704 122.847 121.223 -0.134 0.000 2.399 213 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 213 L C 0.735 177.563 176.870 -0.070 0.000 1.114 213 L CA -0.620 54.174 54.840 -0.076 0.000 0.804 213 L CB 1.657 43.659 42.059 -0.096 0.000 1.146 213 L HN 0.587 nan 8.230 nan 0.000 0.451 214 S N -0.621 115.060 115.700 -0.030 0.000 2.722 214 S HA 0.173 4.643 4.470 -0.000 0.000 0.292 214 S C 0.689 175.281 174.600 -0.014 0.000 1.135 214 S CA -0.771 57.417 58.200 -0.020 0.000 1.003 214 S CB 1.681 64.882 63.200 0.001 0.000 1.067 214 S HN 0.731 nan 8.310 nan 0.000 0.546 215 E N 0.663 120.858 120.200 -0.010 0.000 2.209 215 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 215 E C 1.067 177.678 176.600 0.018 0.000 0.993 215 E CA 1.268 57.668 56.400 0.000 0.000 0.819 215 E CB -0.197 29.503 29.700 0.000 0.000 0.745 215 E HN 0.605 nan 8.360 nan 0.000 0.477 216 N N 1.284 119.996 118.700 0.020 0.000 2.216 216 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 216 N C -0.076 175.461 175.510 0.045 0.000 1.017 216 N CA 0.697 53.764 53.050 0.029 0.000 0.861 216 N CB -0.274 38.228 38.487 0.024 0.000 0.986 216 N HN 0.182 nan 8.380 nan 0.000 0.428 217 D N 2.037 122.468 120.400 0.051 0.000 2.493 217 D HA -0.041 4.598 4.640 -0.000 0.000 0.240 217 D C 0.403 176.775 176.300 0.120 0.000 1.142 217 D CA 0.549 54.599 54.000 0.084 0.000 0.872 217 D CB 1.048 41.897 40.800 0.083 0.000 1.173 217 D HN 0.209 nan 8.370 nan 0.000 0.467 218 E N 1.538 121.820 120.200 0.137 0.000 2.343 218 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 218 E C -0.919 175.849 176.600 0.280 0.000 1.047 218 E CA -0.539 55.954 56.400 0.156 0.000 0.874 218 E CB 1.242 30.998 29.700 0.093 0.000 1.033 218 E HN 0.456 nan 8.360 nan 0.000 0.409 219 W N 3.426 124.729 121.300 0.005 0.000 3.259 219 W HA 0.202 4.862 4.660 -0.000 0.000 0.331 219 W C -1.161 175.358 176.519 -0.000 0.000 1.144 219 W CA -0.503 56.843 57.345 0.001 0.000 1.227 219 W CB 1.993 31.454 29.460 0.001 0.000 1.371 219 W HN 0.554 nan 8.180 nan 0.000 0.491 220 T N 1.526 115.649 114.554 -0.719 0.000 3.130 220 T HA 0.088 4.438 4.350 -0.000 0.000 0.288 220 T C 0.206 174.567 174.700 -0.565 0.000 0.936 220 T CA -0.172 61.648 62.100 -0.467 0.000 0.897 220 T CB 0.722 69.418 68.868 -0.286 0.000 1.178 220 T HN 0.258 nan 8.240 nan 0.000 0.543 221 Q N 1.606 120.790 119.800 -1.027 0.000 2.256 221 Q HA 0.315 4.655 4.340 -0.000 0.000 0.232 221 Q C 0.435 176.353 176.000 -0.136 0.000 0.965 221 Q CA -0.351 55.125 55.803 -0.545 0.000 0.908 221 Q CB 0.950 29.325 28.738 -0.605 0.000 1.209 221 Q HN 0.022 nan 8.270 nan 0.000 0.489 222 D N 0.827 121.212 120.400 -0.024 0.000 2.084 222 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 222 D C 0.627 177.021 176.300 0.157 0.000 0.990 222 D CA 1.084 55.120 54.000 0.060 0.000 0.826 222 D CB 0.045 40.871 40.800 0.044 0.000 0.971 222 D HN 0.483 nan 8.370 nan 0.000 0.453 223 R N 0.919 121.541 120.500 0.203 0.000 2.861 223 R HA 0.347 4.687 4.340 -0.000 0.000 0.268 223 R C 0.206 176.700 176.300 0.323 0.000 1.027 223 R CA -0.308 55.933 56.100 0.236 0.000 1.163 223 R CB 0.214 30.659 30.300 0.243 0.000 1.060 223 R HN -0.072 nan 8.270 nan 0.000 0.483 224 A N 1.770 124.690 122.820 0.165 0.000 2.587 224 A HA -0.041 4.279 4.320 -0.000 0.000 0.235 224 A C 0.199 177.689 177.584 -0.156 0.000 1.044 224 A CA 0.045 52.111 52.037 0.049 0.000 0.754 224 A CB 0.012 19.006 19.000 -0.010 0.000 0.968 224 A HN 0.756 nan 8.150 nan 0.000 0.509 225 K N 3.657 123.767 120.400 -0.484 0.000 2.472 225 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 225 K C -2.103 174.067 176.600 -0.717 0.000 1.028 225 K CA -0.999 54.509 56.287 -1.298 0.000 1.045 225 K CB 0.389 32.353 32.500 -0.892 0.000 0.902 225 K HN 0.439 nan 8.250 nan 0.000 0.478 226 P HA 0.003 nan 4.420 nan 0.000 0.244 226 P C -0.253 176.994 177.300 -0.087 0.000 1.769 226 P CA -0.284 62.668 63.100 -0.248 0.000 1.102 226 P CB -0.119 31.482 31.700 -0.165 0.000 1.937 227 V N 0.247 120.096 119.914 -0.107 0.000 3.036 227 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 227 V C 0.580 176.644 176.094 -0.051 0.000 1.070 227 V CA -0.470 61.771 62.300 -0.098 0.000 1.056 227 V CB -0.050 31.703 31.823 -0.116 0.000 1.084 227 V HN 0.180 nan 8.190 nan 0.000 0.471 228 T N 4.461 118.922 114.554 -0.156 0.000 2.831 228 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 228 T C -0.001 174.602 174.700 -0.163 0.000 0.981 228 T CA 0.471 62.424 62.100 -0.245 0.000 1.174 228 T CB -0.536 68.187 68.868 -0.243 0.000 0.929 228 T HN 1.027 nan 8.240 nan 0.000 0.532 229 Q N 2.261 121.975 119.800 -0.143 0.000 2.630 229 Q HA 0.616 4.956 4.340 -0.000 0.000 0.295 229 Q C -1.599 174.320 176.000 -0.136 0.000 0.944 229 Q CA -1.081 54.655 55.803 -0.111 0.000 0.766 229 Q CB 1.314 30.023 28.738 -0.048 0.000 1.471 229 Q HN 0.484 nan 8.270 nan 0.000 0.416 230 I N 1.701 122.190 120.570 -0.135 0.000 2.339 230 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 230 I C -1.030 175.011 176.117 -0.126 0.000 0.994 230 I CA -1.023 60.188 61.300 -0.148 0.000 1.191 230 I CB 1.843 39.742 38.000 -0.168 0.000 1.343 230 I HN 0.412 nan 8.210 nan 0.000 0.458 231 V N 5.629 125.465 119.914 -0.129 0.000 2.459 231 V HA 0.497 4.616 4.120 -0.000 0.000 0.295 231 V C -0.023 175.992 176.094 -0.131 0.000 1.029 231 V CA -0.342 61.889 62.300 -0.116 0.000 0.874 231 V CB 1.695 33.453 31.823 -0.107 0.000 0.985 231 V HN 0.705 nan 8.190 nan 0.000 0.438 232 S N 1.914 117.544 115.700 -0.117 0.000 2.634 232 S HA 0.958 5.427 4.470 -0.000 0.000 0.296 232 S C -0.473 174.068 174.600 -0.097 0.000 1.104 232 S CA -0.232 57.892 58.200 -0.126 0.000 0.920 232 S CB 2.036 65.157 63.200 -0.131 0.000 1.111 232 S HN 1.176 nan 8.310 nan 0.000 0.493 233 A N 1.642 124.398 122.820 -0.107 0.000 2.572 233 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 233 A C -1.302 176.240 177.584 -0.070 0.000 1.072 233 A CA -0.742 51.249 52.037 -0.077 0.000 0.691 233 A CB 1.493 20.438 19.000 -0.092 0.000 1.291 233 A HN 0.797 nan 8.150 nan 0.000 0.404 234 E N 0.334 120.517 120.200 -0.029 0.000 2.408 234 E HA 0.804 5.154 4.350 -0.000 0.000 0.275 234 E C -0.971 175.646 176.600 0.028 0.000 0.935 234 E CA -0.851 55.515 56.400 -0.057 0.000 0.775 234 E CB 2.234 31.884 29.700 -0.082 0.000 1.277 234 E HN 1.586 nan 8.360 nan 0.000 0.455 235 A N 1.382 124.218 122.820 0.026 0.000 2.520 235 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 235 A C -2.127 175.577 177.584 0.201 0.000 1.051 235 A CA -0.860 51.315 52.037 0.230 0.000 0.690 235 A CB 0.745 19.975 19.000 0.383 0.000 1.281 235 A HN 0.564 nan 8.150 nan 0.000 0.402 236 W N 1.220 122.645 121.300 0.208 0.000 2.496 236 W HA 0.549 5.209 4.660 -0.000 0.000 0.327 236 W C 0.999 177.416 176.519 -0.169 0.000 1.086 236 W CA 0.161 57.564 57.345 0.096 0.000 1.222 236 W CB 1.382 30.864 29.460 0.038 0.000 1.304 236 W HN 1.075 nan 8.180 nan 0.000 0.547 237 G N 3.115 111.832 108.800 -0.139 0.000 2.287 237 G HA2 0.101 4.061 3.960 -0.000 0.000 0.235 237 G HA3 0.101 4.061 3.960 -0.000 0.000 0.235 237 G C 0.137 174.606 174.900 -0.717 0.000 1.258 237 G CA -0.513 44.009 45.100 -0.963 0.000 0.884 237 G HN 0.455 nan 8.290 nan 0.000 0.518 238 R N 1.381 121.305 120.500 -0.959 0.000 2.549 238 R HA 0.470 4.810 4.340 -0.000 0.000 0.267 238 R C 1.176 177.328 176.300 -0.246 0.000 1.045 238 R CA -0.119 55.800 56.100 -0.301 0.000 1.115 238 R CB 1.421 31.751 30.300 0.050 0.000 1.121 238 R HN 0.539 nan 8.270 nan 0.000 0.543 239 A N 0.956 123.722 122.820 -0.090 0.000 1.924 239 A HA 0.025 4.345 4.320 -0.000 0.000 0.211 239 A C -0.195 177.398 177.584 0.017 0.000 1.198 239 A CA 1.118 53.126 52.037 -0.049 0.000 0.657 239 A CB -0.008 18.970 19.000 -0.037 0.000 0.852 239 A HN 0.821 nan 8.150 nan 0.000 0.454 240 D N 0.000 120.428 120.400 0.047 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 54.041 54.000 0.068 0.000 0.868 240 D CB 0.000 40.826 40.800 0.043 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683