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 2rjh_1_C DATA FIRST_RESID 3 DATA SEQUENCE AATVVINRRA LRHNLQRLRE LAPASKMVAV VKANAYGHGL LETARTLPDA DATA SEQUENCE DAFGVARLEE ALRLRAGGIT KPVLLLEGFF DARDLPTISA QHFHTAVHNE DATA SEQUENCE EQLAALEEAS LDEPVTVWMX LDTGMHRLGV RPEQAEAFYH RLTQCKNVRQ DATA SEQUENCE PVNIVSHFAR ADEPKCGATE KQLAIFNTFC EGKPGQRSIA ASGGILLWPQ DATA SEQUENCE SHFDWVRPGI ILYGVSPLED RSTGADFGCQ PVMSLTSSLI AVREHKAGEP DATA SEQUENCE VGYGGTWVSE RDTRLGVVAM GYGDGYPRAA PSGTPVLVNG REVPIVGRVA DATA SEQUENCE MDMICVDLGP QAQDKAGDPV ILWGEGLPVE XXXXMTKVSA YELITRLTSR DATA SEQUENCE VAMKYVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.531 177.584 -0.088 0.000 1.274 3 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 3 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 4 A N 0.595 123.358 122.820 -0.096 0.000 2.532 4 A HA 0.474 4.794 4.320 0.001 0.000 0.269 4 A C 0.197 177.717 177.584 -0.107 0.000 1.079 4 A CA 1.600 53.570 52.037 -0.112 0.000 0.800 4 A CB -1.267 17.674 19.000 -0.099 0.000 1.000 4 A HN 1.200 nan 8.150 nan 0.000 0.522 5 T N 2.631 117.107 114.554 -0.129 0.000 2.879 5 T HA 0.440 4.790 4.350 0.001 0.000 0.290 5 T C -0.533 174.071 174.700 -0.161 0.000 0.993 5 T CA -0.438 61.587 62.100 -0.124 0.000 0.975 5 T CB 1.550 70.355 68.868 -0.105 0.000 0.981 5 T HN 0.372 nan 8.240 nan 0.000 0.439 6 V N 4.013 123.828 119.914 -0.164 0.000 2.350 6 V HA 0.362 4.483 4.120 0.001 0.000 0.276 6 V C -0.044 175.926 176.094 -0.208 0.000 1.028 6 V CA -0.562 61.623 62.300 -0.192 0.000 0.860 6 V CB 1.388 33.101 31.823 -0.183 0.000 0.990 6 V HN 0.717 nan 8.190 nan 0.000 0.453 7 V N 6.817 126.626 119.914 -0.175 0.000 2.370 7 V HA 0.437 4.558 4.120 0.001 0.000 0.279 7 V C -0.051 175.959 176.094 -0.140 0.000 1.029 7 V CA -0.489 61.712 62.300 -0.166 0.000 0.870 7 V CB 1.528 33.292 31.823 -0.098 0.000 0.984 7 V HN 0.549 nan 8.190 nan 0.000 0.451 8 I N 4.578 125.010 120.570 -0.229 0.000 2.339 8 I HA 0.332 4.503 4.170 0.001 0.000 0.290 8 I C 0.221 176.367 176.117 0.048 0.000 0.994 8 I CA -0.496 60.755 61.300 -0.081 0.000 1.191 8 I CB 1.442 39.329 38.000 -0.187 0.000 1.343 8 I HN 0.539 nan 8.210 nan 0.000 0.458 9 N N 6.600 125.366 118.700 0.110 0.000 2.415 9 N HA 0.177 4.917 4.740 0.001 0.000 0.246 9 N C 1.054 176.649 175.510 0.142 0.000 1.078 9 N CA -0.140 52.976 53.050 0.109 0.000 0.942 9 N CB 0.910 39.450 38.487 0.087 0.000 1.140 9 N HN 0.464 nan 8.380 nan 0.000 0.501 10 R N 2.331 122.924 120.500 0.154 0.000 2.148 10 R HA -0.056 4.285 4.340 0.001 0.000 0.227 10 R C 1.848 178.210 176.300 0.102 0.000 1.103 10 R CA 0.800 56.988 56.100 0.147 0.000 0.983 10 R CB 0.158 30.543 30.300 0.143 0.000 0.874 10 R HN 0.508 nan 8.270 nan 0.000 0.451 11 R N 0.946 121.498 120.500 0.086 0.000 2.090 11 R HA -0.044 4.297 4.340 0.001 0.000 0.228 11 R C 2.148 178.498 176.300 0.084 0.000 1.110 11 R CA 1.275 57.419 56.100 0.073 0.000 0.973 11 R CB -0.138 30.194 30.300 0.052 0.000 0.869 11 R HN 0.198 nan 8.270 nan 0.000 0.440 12 A N 1.117 123.980 122.820 0.073 0.000 1.902 12 A HA -0.151 4.170 4.320 0.001 0.000 0.217 12 A C 1.980 179.624 177.584 0.100 0.000 1.181 12 A CA 0.976 53.055 52.037 0.070 0.000 0.623 12 A CB -0.557 18.478 19.000 0.058 0.000 0.818 12 A HN 0.327 nan 8.150 nan 0.000 0.443 13 L N 0.070 121.340 121.223 0.079 0.000 2.012 13 L HA -0.157 4.183 4.340 0.001 0.000 0.210 13 L C 2.566 179.447 176.870 0.018 0.000 1.073 13 L CA 1.973 56.831 54.840 0.029 0.000 0.748 13 L CB -0.723 41.371 42.059 0.057 0.000 0.891 13 L HN 0.376 nan 8.230 nan 0.000 0.431 14 R N -1.910 118.621 120.500 0.051 0.000 2.092 14 R HA -0.203 4.138 4.340 0.001 0.000 0.231 14 R C 2.242 178.560 176.300 0.032 0.000 1.119 14 R CA 1.397 57.516 56.100 0.033 0.000 0.970 14 R CB -0.701 29.625 30.300 0.045 0.000 0.864 14 R HN 0.559 nan 8.270 nan 0.000 0.440 15 H N 1.269 120.331 119.070 -0.014 0.000 2.353 15 H HA -0.046 4.511 4.556 0.001 0.000 0.300 15 H C 1.630 176.940 175.328 -0.030 0.000 1.090 15 H CA 1.864 57.902 56.048 -0.015 0.000 1.327 15 H CB 0.056 29.816 29.762 -0.002 0.000 1.383 15 H HN 0.099 nan 8.280 nan 0.000 0.508 16 N N 0.568 119.295 118.700 0.046 0.000 2.244 16 N HA -0.137 4.604 4.740 0.001 0.000 0.183 16 N C 2.105 177.536 175.510 -0.132 0.000 1.016 16 N CA 0.947 53.976 53.050 -0.036 0.000 0.866 16 N CB -0.317 38.158 38.487 -0.021 0.000 0.980 16 N HN 0.417 nan 8.380 nan 0.000 0.430 17 L N 0.661 121.807 121.223 -0.128 0.000 2.056 17 L HA -0.186 4.155 4.340 0.001 0.000 0.207 17 L C 2.341 179.123 176.870 -0.145 0.000 1.078 17 L CA 1.471 56.229 54.840 -0.137 0.000 0.749 17 L CB -0.127 41.867 42.059 -0.109 0.000 0.901 17 L HN 0.119 nan 8.230 nan 0.000 0.433 18 Q N 0.292 119.998 119.800 -0.157 0.000 2.079 18 Q HA -0.256 4.084 4.340 0.001 0.000 0.200 18 Q C 2.142 178.026 176.000 -0.192 0.000 0.974 18 Q CA 1.701 57.407 55.803 -0.162 0.000 0.840 18 Q CB -0.212 28.431 28.738 -0.158 0.000 0.898 18 Q HN 0.224 nan 8.270 nan 0.000 0.430 19 R N -0.106 120.228 120.500 -0.278 0.000 2.105 19 R HA -0.046 4.294 4.340 0.001 0.000 0.239 19 R C 1.985 178.206 176.300 -0.132 0.000 1.135 19 R CA 1.598 57.556 56.100 -0.238 0.000 0.967 19 R CB -0.737 29.389 30.300 -0.291 0.000 0.861 19 R HN 0.441 nan 8.270 nan 0.000 0.442 20 L N -0.170 120.973 121.223 -0.133 0.000 2.156 20 L HA -0.026 4.315 4.340 0.001 0.000 0.208 20 L C 2.499 179.290 176.870 -0.130 0.000 1.095 20 L CA 1.260 56.027 54.840 -0.122 0.000 0.770 20 L CB -0.319 41.656 42.059 -0.139 0.000 0.914 20 L HN 0.172 nan 8.230 nan 0.000 0.439 21 R N 0.089 120.511 120.500 -0.130 0.000 2.148 21 R HA -0.147 4.193 4.340 0.001 0.000 0.227 21 R C 2.000 178.245 176.300 -0.093 0.000 1.103 21 R CA 1.110 57.137 56.100 -0.121 0.000 0.983 21 R CB -0.180 30.050 30.300 -0.117 0.000 0.874 21 R HN 0.477 nan 8.270 nan 0.000 0.451 22 E N 0.501 120.652 120.200 -0.082 0.000 2.208 22 E HA -0.104 4.247 4.350 0.001 0.000 0.193 22 E C 1.862 178.446 176.600 -0.027 0.000 0.988 22 E CA 0.749 57.118 56.400 -0.052 0.000 0.828 22 E CB 0.091 29.760 29.700 -0.052 0.000 0.763 22 E HN 0.315 nan 8.360 nan 0.000 0.478 23 L N -0.185 121.017 121.223 -0.034 0.000 2.209 23 L HA 0.079 4.420 4.340 0.001 0.000 0.207 23 L C 1.237 178.117 176.870 0.016 0.000 1.094 23 L CA 0.336 55.181 54.840 0.008 0.000 0.790 23 L CB 0.150 42.210 42.059 0.002 0.000 0.932 23 L HN -0.031 nan 8.230 nan 0.000 0.447 24 A N 0.031 122.782 122.820 -0.116 0.000 3.204 24 A HA 0.374 4.694 4.320 0.001 0.000 0.327 24 A C -1.724 175.807 177.584 -0.089 0.000 0.998 24 A CA -0.939 50.982 52.037 -0.193 0.000 0.891 24 A CB -0.118 18.548 19.000 -0.556 0.000 1.061 24 A HN -0.038 nan 8.150 nan 0.000 0.478 25 P HA -0.096 nan 4.420 nan 0.000 0.228 25 P C 0.807 178.090 177.300 -0.028 0.000 1.151 25 P CA 1.610 64.692 63.100 -0.030 0.000 0.770 25 P CB 0.341 32.036 31.700 -0.008 0.000 0.786 26 A N -1.230 121.587 122.820 -0.004 0.000 2.564 26 A HA 0.412 4.732 4.320 0.001 0.000 0.279 26 A C 0.470 178.045 177.584 -0.014 0.000 1.232 26 A CA -0.072 51.965 52.037 0.000 0.000 0.950 26 A CB 0.146 19.170 19.000 0.039 0.000 1.138 26 A HN 0.052 nan 8.150 nan 0.000 0.526 27 S N 0.330 115.992 115.700 -0.065 0.000 2.526 27 S HA 0.451 4.922 4.470 0.001 0.000 0.293 27 S C -0.361 174.092 174.600 -0.245 0.000 1.092 27 S CA -0.728 57.411 58.200 -0.101 0.000 0.980 27 S CB 1.663 64.835 63.200 -0.047 0.000 1.048 27 S HN 0.443 nan 8.310 nan 0.000 0.483 28 K N 1.565 121.681 120.400 -0.474 0.000 2.107 28 K HA 0.430 4.750 4.320 0.001 0.000 0.251 28 K C -0.481 175.853 176.600 -0.444 0.000 1.012 28 K CA -0.449 55.406 56.287 -0.721 0.000 0.920 28 K CB 0.369 31.863 32.500 -1.676 0.000 1.033 28 K HN 0.383 nan 8.250 nan 0.000 0.478 29 M N 2.139 121.531 119.600 -0.347 0.000 2.205 29 M HA 0.237 4.718 4.480 0.001 0.000 0.344 29 M C -0.809 175.481 176.300 -0.016 0.000 1.085 29 M CA -0.768 54.446 55.300 -0.144 0.000 1.001 29 M CB 1.494 33.990 32.600 -0.173 0.000 1.626 29 M HN 0.210 nan 8.290 nan 0.000 0.442 30 V N 3.259 123.209 119.914 0.061 0.000 2.294 30 V HA 0.403 4.523 4.120 0.001 0.000 0.272 30 V C 0.457 176.525 176.094 -0.042 0.000 1.027 30 V CA -0.947 61.374 62.300 0.037 0.000 0.823 30 V CB 0.916 32.750 31.823 0.018 0.000 1.030 30 V HN 0.934 nan 8.190 nan 0.000 0.457 31 A N 5.400 128.169 122.820 -0.086 0.000 2.410 31 A HA 0.475 4.795 4.320 0.001 0.000 0.292 31 A C 0.096 177.739 177.584 0.098 0.000 1.232 31 A CA -0.161 51.867 52.037 -0.014 0.000 0.893 31 A CB 0.037 19.071 19.000 0.058 0.000 1.131 31 A HN 0.654 nan 8.150 nan 0.000 0.530 32 V N 4.760 124.688 119.914 0.023 0.000 2.397 32 V HA 0.119 4.240 4.120 0.001 0.000 0.262 32 V C 1.050 177.230 176.094 0.143 0.000 1.047 32 V CA 0.595 62.942 62.300 0.078 0.000 1.003 32 V CB 0.628 32.490 31.823 0.065 0.000 1.037 32 V HN 0.921 nan 8.190 nan 0.000 0.480 33 V N 2.487 122.524 119.914 0.204 0.000 3.085 33 V HA 0.291 4.411 4.120 0.001 0.000 0.345 33 V C 0.762 176.988 176.094 0.220 0.000 1.397 33 V CA -0.611 61.828 62.300 0.232 0.000 1.165 33 V CB -0.642 31.262 31.823 0.136 0.000 1.153 33 V HN 0.829 nan 8.190 nan 0.000 0.495 34 K N 0.938 121.491 120.400 0.255 0.000 2.180 34 K HA 0.644 4.965 4.320 0.001 0.000 0.251 34 K C 0.664 177.373 176.600 0.183 0.000 1.014 34 K CA 0.217 56.611 56.287 0.178 0.000 0.913 34 K CB 0.617 33.200 32.500 0.138 0.000 1.008 34 K HN 1.199 nan 8.250 nan 0.000 0.490 35 A N 1.539 124.407 122.820 0.079 0.000 2.667 35 A HA -0.226 4.094 4.320 0.001 0.000 0.298 35 A C 0.358 177.981 177.584 0.065 0.000 1.483 35 A CA 0.951 53.007 52.037 0.031 0.000 0.738 35 A CB -2.481 16.479 19.000 -0.066 0.000 1.067 35 A HN 1.074 nan 8.150 nan 0.000 0.451 36 N N -2.204 116.542 118.700 0.077 0.000 2.727 36 N HA 0.046 4.786 4.740 0.001 0.000 0.249 36 N C 0.508 176.097 175.510 0.132 0.000 1.048 36 N CA 2.443 55.545 53.050 0.086 0.000 0.714 36 N CB -1.559 36.967 38.487 0.064 0.000 0.959 36 N HN 2.418 nan 8.380 nan 0.000 0.544 37 A N -0.348 122.580 122.820 0.179 0.000 2.739 37 A HA -0.213 4.107 4.320 0.001 0.000 0.296 37 A C 0.674 178.328 177.584 0.117 0.000 1.488 37 A CA 1.269 53.438 52.037 0.220 0.000 0.746 37 A CB -2.394 16.742 19.000 0.227 0.000 1.047 37 A HN 1.309 nan 8.150 nan 0.000 0.477 38 Y N -3.085 117.150 120.300 -0.108 0.000 3.825 38 Y HA -0.132 4.419 4.550 0.001 0.000 0.221 38 Y C 2.021 177.901 175.900 -0.033 0.000 1.195 38 Y CA 2.031 60.049 58.100 -0.136 0.000 1.699 38 Y CB -1.726 36.481 38.460 -0.421 0.000 1.531 38 Y HN 2.415 nan 8.280 nan 0.000 0.640 39 G N -1.796 107.063 108.800 0.099 0.000 2.175 39 G HA2 -0.379 3.582 3.960 0.001 0.000 0.244 39 G HA3 -0.379 3.582 3.960 0.001 0.000 0.244 39 G C 0.482 175.320 174.900 -0.103 0.000 0.982 39 G CA 0.481 45.571 45.100 -0.016 0.000 0.641 39 G HN 0.622 nan 8.290 nan 0.000 0.527 40 H N 0.209 119.262 119.070 -0.029 0.000 2.575 40 H HA 0.480 5.037 4.556 0.001 0.000 0.267 40 H C 1.487 176.915 175.328 0.167 0.000 0.966 40 H CA 1.073 57.150 56.048 0.048 0.000 1.165 40 H CB 0.736 30.540 29.762 0.070 0.000 1.433 40 H HN 1.486 nan 8.280 nan 0.000 0.544 41 G N 0.730 109.675 108.800 0.241 0.000 3.373 41 G HA2 -0.175 3.786 3.960 0.001 0.000 0.685 41 G HA3 -0.175 3.786 3.960 0.001 0.000 0.685 41 G C 0.352 175.348 174.900 0.161 0.000 1.166 41 G CA -0.093 45.144 45.100 0.228 0.000 1.063 41 G HN 0.260 nan 8.290 nan 0.000 0.481 42 L N 3.068 124.348 121.223 0.094 0.000 1.956 42 L HA -0.026 4.315 4.340 0.001 0.000 0.216 42 L C 2.629 179.473 176.870 -0.043 0.000 1.073 42 L CA 3.221 58.082 54.840 0.035 0.000 0.762 42 L CB -0.604 41.465 42.059 0.016 0.000 0.889 42 L HN 0.904 nan 8.230 nan 0.000 0.433 43 L N -0.660 120.531 121.223 -0.052 0.000 2.056 43 L HA -0.106 4.235 4.340 0.001 0.000 0.207 43 L C 2.442 179.231 176.870 -0.135 0.000 1.078 43 L CA 1.590 56.365 54.840 -0.108 0.000 0.749 43 L CB -0.857 41.155 42.059 -0.079 0.000 0.901 43 L HN 0.332 nan 8.230 nan 0.000 0.433 44 E N -0.808 119.315 120.200 -0.129 0.000 2.106 44 E HA -0.144 4.207 4.350 0.001 0.000 0.192 44 E C 2.104 178.646 176.600 -0.097 0.000 0.984 44 E CA 1.588 57.841 56.400 -0.245 0.000 0.806 44 E CB -0.534 28.772 29.700 -0.657 0.000 0.750 44 E HN 0.489 nan 8.360 nan 0.000 0.458 45 T N 1.127 115.700 114.554 0.031 0.000 2.821 45 T HA -0.075 4.276 4.350 0.001 0.000 0.267 45 T C 1.889 176.583 174.700 -0.009 0.000 1.046 45 T CA 1.314 63.473 62.100 0.098 0.000 1.139 45 T CB -0.091 68.900 68.868 0.205 0.000 0.871 45 T HN 0.261 nan 8.240 nan 0.000 0.454 46 A N 1.707 124.411 122.820 -0.192 0.000 1.897 46 A HA -0.024 4.297 4.320 0.001 0.000 0.215 46 A C 2.354 179.840 177.584 -0.165 0.000 1.181 46 A CA 0.990 52.730 52.037 -0.494 0.000 0.620 46 A CB -0.381 18.062 19.000 -0.928 0.000 0.821 46 A HN 0.379 nan 8.150 nan 0.000 0.443 47 R N -0.543 119.883 120.500 -0.123 0.000 2.120 47 R HA -0.097 4.243 4.340 0.001 0.000 0.234 47 R C 2.251 178.552 176.300 0.001 0.000 1.123 47 R CA 1.728 57.796 56.100 -0.054 0.000 0.975 47 R CB -0.580 29.666 30.300 -0.090 0.000 0.866 47 R HN 0.687 nan 8.270 nan 0.000 0.446 48 T N -1.592 112.968 114.554 0.009 0.000 3.113 48 T HA 0.098 4.448 4.350 0.001 0.000 0.256 48 T C 0.936 175.679 174.700 0.073 0.000 1.131 48 T CA 0.371 62.496 62.100 0.041 0.000 1.074 48 T CB 0.150 69.051 68.868 0.056 0.000 0.944 48 T HN 0.055 nan 8.240 nan 0.000 0.516 49 L N 2.105 123.403 121.223 0.126 0.000 2.892 49 L HA 0.363 4.703 4.340 0.001 0.000 0.251 49 L C -1.688 175.311 176.870 0.214 0.000 1.339 49 L CA -1.669 53.266 54.840 0.158 0.000 0.900 49 L CB 1.256 43.433 42.059 0.196 0.000 1.246 49 L HN 0.039 nan 8.230 nan 0.000 0.524 50 P HA -0.143 nan 4.420 nan 0.000 0.230 50 P C 0.740 178.061 177.300 0.036 0.000 1.158 50 P CA 0.934 64.111 63.100 0.127 0.000 0.769 50 P CB 0.415 32.165 31.700 0.083 0.000 0.807 51 D N 0.091 120.491 120.400 0.001 0.000 2.347 51 D HA 0.080 4.721 4.640 0.001 0.000 0.213 51 D C 0.650 176.880 176.300 -0.116 0.000 0.985 51 D CA -0.043 53.927 54.000 -0.050 0.000 0.879 51 D CB -0.280 40.491 40.800 -0.047 0.000 0.919 51 D HN 0.016 nan 8.370 nan 0.000 0.526 52 A N 0.370 123.086 122.820 -0.173 0.000 2.498 52 A HA 0.037 4.358 4.320 0.001 0.000 0.239 52 A C 1.088 178.481 177.584 -0.317 0.000 1.068 52 A CA 0.032 51.880 52.037 -0.315 0.000 0.766 52 A CB 0.293 18.938 19.000 -0.592 0.000 1.003 52 A HN 0.213 nan 8.150 nan 0.000 0.497 53 D N 0.459 120.709 120.400 -0.250 0.000 2.277 53 D HA 0.264 4.905 4.640 0.001 0.000 0.208 53 D C 0.696 176.990 176.300 -0.010 0.000 0.962 53 D CA 1.804 55.717 54.000 -0.145 0.000 0.865 53 D CB 0.211 40.816 40.800 -0.324 0.000 0.939 53 D HN 0.762 nan 8.370 nan 0.000 0.510 54 A N -0.417 122.308 122.820 -0.159 0.000 2.566 54 A HA 0.566 4.887 4.320 0.001 0.000 0.290 54 A C -1.883 175.423 177.584 -0.464 0.000 1.071 54 A CA -0.732 51.182 52.037 -0.205 0.000 0.658 54 A CB 0.606 19.629 19.000 0.038 0.000 1.285 54 A HN -0.016 nan 8.150 nan 0.000 0.427 55 F N 0.148 120.092 119.950 -0.010 0.000 2.520 55 F HA 0.621 5.149 4.527 0.001 0.000 0.322 55 F C 0.916 176.674 175.800 -0.070 0.000 1.103 55 F CA -0.251 57.732 58.000 -0.029 0.000 0.926 55 F CB 2.739 41.726 39.000 -0.021 0.000 1.154 55 F HN 0.809 nan 8.300 nan 0.000 0.453 56 G N 1.760 110.634 108.800 0.124 0.000 2.379 56 G HA2 0.623 4.584 3.960 0.001 0.000 0.327 56 G HA3 0.623 4.584 3.960 0.001 0.000 0.327 56 G C -1.198 173.725 174.900 0.038 0.000 1.145 56 G CA -0.719 44.392 45.100 0.018 0.000 0.905 56 G HN 0.681 nan 8.290 nan 0.000 0.466 57 V N -0.635 119.268 119.914 -0.019 0.000 3.102 57 V HA 0.866 4.987 4.120 0.001 0.000 0.312 57 V C 0.821 176.902 176.094 -0.023 0.000 1.135 57 V CA -0.235 62.057 62.300 -0.014 0.000 1.022 57 V CB 1.428 33.209 31.823 -0.071 0.000 1.056 57 V HN 0.987 nan 8.190 nan 0.000 0.436 58 A N 1.144 123.967 122.820 0.005 0.000 1.943 58 A HA 0.458 4.779 4.320 0.001 0.000 0.213 58 A C 1.209 178.810 177.584 0.029 0.000 1.181 58 A CA 0.627 52.681 52.037 0.028 0.000 0.653 58 A CB -0.108 18.923 19.000 0.052 0.000 0.833 58 A HN 0.838 nan 8.150 nan 0.000 0.451 59 R N -1.564 118.926 120.500 -0.017 0.000 2.686 59 R HA 0.503 4.843 4.340 0.001 0.000 0.283 59 R C 0.569 176.782 176.300 -0.145 0.000 0.978 59 R CA -0.575 55.489 56.100 -0.059 0.000 0.897 59 R CB 1.248 31.598 30.300 0.084 0.000 1.192 59 R HN 0.193 nan 8.270 nan 0.000 0.457 60 L N 2.208 123.296 121.223 -0.226 0.000 2.137 60 L HA -0.280 4.060 4.340 0.001 0.000 0.213 60 L C 1.995 178.811 176.870 -0.090 0.000 1.085 60 L CA 2.124 56.864 54.840 -0.167 0.000 0.760 60 L CB -0.024 41.967 42.059 -0.114 0.000 0.893 60 L HN 0.779 nan 8.230 nan 0.000 0.434 61 E N -0.414 119.763 120.200 -0.039 0.000 2.152 61 E HA -0.248 4.103 4.350 0.001 0.000 0.192 61 E C 1.575 178.164 176.600 -0.019 0.000 0.983 61 E CA 1.177 57.577 56.400 0.000 0.000 0.818 61 E CB -0.219 29.498 29.700 0.028 0.000 0.758 61 E HN 0.627 nan 8.360 nan 0.000 0.467 62 E N 0.991 121.163 120.200 -0.046 0.000 2.106 62 E HA -0.114 4.237 4.350 0.001 0.000 0.192 62 E C 2.167 178.705 176.600 -0.104 0.000 0.984 62 E CA 0.996 57.364 56.400 -0.053 0.000 0.806 62 E CB -0.112 29.562 29.700 -0.042 0.000 0.750 62 E HN 0.427 nan 8.360 nan 0.000 0.458 63 A N 1.287 123.978 122.820 -0.216 0.000 1.930 63 A HA -0.124 4.197 4.320 0.001 0.000 0.217 63 A C 2.185 179.681 177.584 -0.147 0.000 1.175 63 A CA 0.950 52.736 52.037 -0.419 0.000 0.627 63 A CB -0.534 17.824 19.000 -1.069 0.000 0.815 63 A HN 0.118 nan 8.150 nan 0.000 0.443 64 L N -1.072 120.158 121.223 0.012 0.000 2.141 64 L HA -0.122 4.218 4.340 0.001 0.000 0.209 64 L C 2.782 179.712 176.870 0.100 0.000 1.094 64 L CA 0.929 55.879 54.840 0.184 0.000 0.763 64 L CB -0.375 41.775 42.059 0.152 0.000 0.908 64 L HN 0.343 nan 8.230 nan 0.000 0.437 65 R N -0.125 120.397 120.500 0.037 0.000 2.115 65 R HA -0.087 4.254 4.340 0.001 0.000 0.230 65 R C 2.256 178.562 176.300 0.011 0.000 1.111 65 R CA 0.996 57.108 56.100 0.020 0.000 0.976 65 R CB -0.311 29.991 30.300 0.003 0.000 0.870 65 R HN 0.346 nan 8.270 nan 0.000 0.445 66 L N 0.328 121.550 121.223 -0.003 0.000 2.017 66 L HA -0.171 4.170 4.340 0.001 0.000 0.208 66 L C 2.659 179.555 176.870 0.043 0.000 1.073 66 L CA 1.221 56.047 54.840 -0.023 0.000 0.745 66 L CB -0.387 41.638 42.059 -0.057 0.000 0.894 66 L HN 0.108 nan 8.230 nan 0.000 0.432 67 R N 0.154 120.730 120.500 0.126 0.000 2.081 67 R HA -0.101 4.239 4.340 0.001 0.000 0.235 67 R C 2.286 178.633 176.300 0.078 0.000 1.131 67 R CA 1.478 57.663 56.100 0.141 0.000 0.960 67 R CB -0.902 29.524 30.300 0.209 0.000 0.856 67 R HN 0.357 nan 8.270 nan 0.000 0.436 68 A N 0.381 123.241 122.820 0.066 0.000 1.972 68 A HA -0.072 4.249 4.320 0.001 0.000 0.219 68 A C 2.206 179.803 177.584 0.022 0.000 1.169 68 A CA 1.791 53.852 52.037 0.040 0.000 0.635 68 A CB -0.756 18.266 19.000 0.036 0.000 0.810 68 A HN 0.432 nan 8.150 nan 0.000 0.446 69 G N -2.397 106.410 108.800 0.013 0.000 2.985 69 G HA2 0.366 4.326 3.960 0.001 0.000 0.209 69 G HA3 0.366 4.326 3.960 0.001 0.000 0.209 69 G C 1.081 175.979 174.900 -0.004 0.000 1.165 69 G CA 0.591 45.688 45.100 -0.006 0.000 0.776 69 G HN 1.650 nan 8.290 nan 0.000 0.541 70 G N -0.559 108.250 108.800 0.015 0.000 2.179 70 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 70 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 70 G C 0.150 175.071 174.900 0.036 0.000 0.990 70 G CA -0.169 44.945 45.100 0.023 0.000 0.646 70 G HN 0.276 nan 8.290 nan 0.000 0.517 71 I N 2.539 123.129 120.570 0.034 0.000 2.517 71 I HA 0.352 4.522 4.170 0.001 0.000 0.285 71 I C 1.722 177.915 176.117 0.126 0.000 1.106 71 I CA 1.294 62.633 61.300 0.064 0.000 1.402 71 I CB 1.460 39.456 38.000 -0.007 0.000 1.399 71 I HN 0.182 nan 8.210 nan 0.000 0.535 72 T N 3.181 117.819 114.554 0.141 0.000 2.990 72 T HA 0.123 4.473 4.350 0.001 0.000 0.250 72 T C 0.899 175.697 174.700 0.162 0.000 1.041 72 T CA -0.326 61.856 62.100 0.137 0.000 1.010 72 T CB -0.060 68.863 68.868 0.092 0.000 1.003 72 T HN 0.386 nan 8.240 nan 0.000 0.499 73 K N 2.451 122.975 120.400 0.207 0.000 2.380 73 K HA 0.176 4.496 4.320 0.001 0.000 0.267 73 K C -2.684 174.027 176.600 0.185 0.000 0.990 73 K CA -1.669 54.727 56.287 0.181 0.000 0.946 73 K CB 0.128 32.759 32.500 0.217 0.000 0.937 73 K HN -0.032 nan 8.250 nan 0.000 0.491 74 P HA -0.033 nan 4.420 nan 0.000 0.265 74 P C -1.341 175.959 177.300 -0.000 0.000 1.193 74 P CA -0.133 62.956 63.100 -0.019 0.000 0.765 74 P CB 0.684 32.236 31.700 -0.246 0.000 0.823 75 V N 4.685 124.633 119.914 0.056 0.000 2.448 75 V HA 0.293 4.414 4.120 0.001 0.000 0.295 75 V C -0.125 175.926 176.094 -0.070 0.000 1.025 75 V CA -0.713 61.596 62.300 0.016 0.000 0.859 75 V CB 1.601 33.379 31.823 -0.075 0.000 0.988 75 V HN 0.339 nan 8.190 nan 0.000 0.431 76 L N 6.531 127.691 121.223 -0.105 0.000 2.264 76 L HA 0.526 4.867 4.340 0.001 0.000 0.289 76 L C -0.326 176.484 176.870 -0.100 0.000 1.044 76 L CA 0.077 54.855 54.840 -0.103 0.000 0.807 76 L CB 0.996 42.906 42.059 -0.249 0.000 1.192 76 L HN 0.567 nan 8.230 nan 0.000 0.425 77 L N 7.144 128.339 121.223 -0.046 0.000 2.356 77 L HA 0.153 4.493 4.340 0.001 0.000 0.282 77 L C 1.252 178.109 176.870 -0.022 0.000 1.132 77 L CA -0.223 54.583 54.840 -0.057 0.000 0.923 77 L CB 0.210 42.258 42.059 -0.018 0.000 1.278 77 L HN 0.789 nan 8.230 nan 0.000 0.436 78 L N 1.435 122.624 121.223 -0.055 0.000 2.189 78 L HA -0.199 4.142 4.340 0.001 0.000 0.214 78 L C 1.680 178.557 176.870 0.011 0.000 1.097 78 L CA 1.517 56.322 54.840 -0.057 0.000 0.764 78 L CB -0.223 41.782 42.059 -0.089 0.000 0.900 78 L HN 0.659 nan 8.230 nan 0.000 0.436 79 E N -0.755 119.481 120.200 0.060 0.000 2.498 79 E HA 0.239 4.589 4.350 0.001 0.000 0.203 79 E C 1.026 177.787 176.600 0.268 0.000 1.013 79 E CA 0.303 56.812 56.400 0.181 0.000 0.927 79 E CB 0.601 30.472 29.700 0.285 0.000 1.012 79 E HN 0.437 nan 8.360 nan 0.000 0.482 80 G N 1.936 110.806 108.800 0.117 0.000 2.642 80 G HA2 -0.287 3.673 3.960 0.001 0.000 0.231 80 G HA3 -0.287 3.673 3.960 0.001 0.000 0.231 80 G C -0.312 174.551 174.900 -0.061 0.000 1.338 80 G CA -0.216 44.925 45.100 0.069 0.000 0.883 80 G HN 0.265 nan 8.290 nan 0.000 0.570 81 F N -1.883 118.009 119.950 -0.096 0.000 2.425 81 F HA 0.806 5.334 4.527 0.001 0.000 0.331 81 F C 0.693 176.499 175.800 0.011 0.000 1.085 81 F CA -1.437 56.441 58.000 -0.203 0.000 1.028 81 F CB 0.941 39.895 39.000 -0.076 0.000 1.177 81 F HN 0.197 nan 8.300 nan 0.000 0.487 82 F N -0.511 119.531 119.950 0.153 0.000 2.746 82 F HA 0.234 4.762 4.527 0.001 0.000 0.297 82 F C 0.333 176.203 175.800 0.116 0.000 1.113 82 F CA -0.290 57.752 58.000 0.069 0.000 1.367 82 F CB -0.181 38.860 39.000 0.069 0.000 1.111 82 F HN 0.477 nan 8.300 nan 0.000 0.590 83 D N -0.449 120.175 120.400 0.374 0.000 2.863 83 D HA 0.443 5.084 4.640 0.001 0.000 0.245 83 D C 0.852 177.353 176.300 0.336 0.000 1.211 83 D CA -0.081 54.090 54.000 0.285 0.000 0.888 83 D CB 2.314 43.231 40.800 0.195 0.000 1.483 83 D HN 0.001 nan 8.370 nan 0.000 0.533 84 A N 4.055 127.041 122.820 0.277 0.000 2.076 84 A HA -0.166 4.155 4.320 0.001 0.000 0.220 84 A C 1.769 179.384 177.584 0.053 0.000 1.160 84 A CA 1.139 53.306 52.037 0.217 0.000 0.653 84 A CB -0.178 18.919 19.000 0.161 0.000 0.801 84 A HN 0.628 nan 8.150 nan 0.000 0.455 85 R N -0.292 120.243 120.500 0.058 0.000 2.323 85 R HA -0.016 4.325 4.340 0.001 0.000 0.198 85 R C 0.303 176.592 176.300 -0.019 0.000 0.988 85 R CA 0.821 56.928 56.100 0.012 0.000 1.041 85 R CB -0.036 30.281 30.300 0.028 0.000 0.926 85 R HN 0.433 nan 8.270 nan 0.000 0.476 86 D N 0.311 120.696 120.400 -0.026 0.000 2.350 86 D HA 0.015 4.656 4.640 0.001 0.000 0.213 86 D C 1.676 177.871 176.300 -0.175 0.000 1.031 86 D CA 0.293 54.259 54.000 -0.056 0.000 0.861 86 D CB 0.314 41.123 40.800 0.015 0.000 0.926 86 D HN 0.192 nan 8.370 nan 0.000 0.520 87 L N 0.945 121.993 121.223 -0.291 0.000 2.083 87 L HA -0.119 4.222 4.340 0.001 0.000 0.209 87 L C -0.475 176.259 176.870 -0.227 0.000 1.083 87 L CA 1.381 55.996 54.840 -0.375 0.000 0.752 87 L CB -1.347 40.472 42.059 -0.400 0.000 0.899 87 L HN 0.012 nan 8.230 nan 0.000 0.433 88 P HA -0.140 nan 4.420 nan 0.000 0.217 88 P C 1.723 178.929 177.300 -0.156 0.000 1.150 88 P CA 1.363 64.380 63.100 -0.138 0.000 0.832 88 P CB 0.040 31.680 31.700 -0.100 0.000 0.787 89 T N -1.224 113.246 114.554 -0.140 0.000 2.812 89 T HA -0.041 4.310 4.350 0.001 0.000 0.264 89 T C 1.648 176.204 174.700 -0.240 0.000 1.042 89 T CA 0.836 62.843 62.100 -0.155 0.000 1.140 89 T CB -0.756 68.068 68.868 -0.074 0.000 0.870 89 T HN -0.059 nan 8.240 nan 0.000 0.445 90 I N 0.700 121.169 120.570 -0.168 0.000 2.286 90 I HA -0.137 4.033 4.170 0.001 0.000 0.248 90 I C 2.726 178.703 176.117 -0.234 0.000 1.115 90 I CA 1.067 62.293 61.300 -0.124 0.000 1.392 90 I CB -0.365 37.620 38.000 -0.025 0.000 1.065 90 I HN 0.272 nan 8.210 nan 0.000 0.418 91 S N 0.769 116.331 115.700 -0.232 0.000 2.355 91 S HA -0.128 4.343 4.470 0.001 0.000 0.222 91 S C 2.202 176.561 174.600 -0.403 0.000 1.031 91 S CA 1.361 59.421 58.200 -0.233 0.000 0.993 91 S CB -0.155 62.938 63.200 -0.180 0.000 0.859 91 S HN 0.447 nan 8.310 nan 0.000 0.453 92 A N 0.644 123.222 122.820 -0.404 0.000 2.014 92 A HA 0.042 4.362 4.320 0.001 0.000 0.218 92 A C 2.120 179.293 177.584 -0.684 0.000 1.163 92 A CA 1.005 52.754 52.037 -0.480 0.000 0.652 92 A CB -0.389 18.442 19.000 -0.282 0.000 0.808 92 A HN 0.578 nan 8.150 nan 0.000 0.449 93 Q N -0.984 118.390 119.800 -0.710 0.000 2.425 93 Q HA 0.020 4.361 4.340 0.001 0.000 0.204 93 Q C -0.653 174.968 176.000 -0.630 0.000 0.933 93 Q CA 0.463 55.769 55.803 -0.828 0.000 0.939 93 Q CB -0.188 27.581 28.738 -1.616 0.000 1.044 93 Q HN 0.892 nan 8.270 nan 0.000 0.513 94 H N -1.199 117.696 119.070 -0.292 0.000 2.756 94 H HA -0.159 4.398 4.556 0.001 0.000 0.315 94 H C -0.895 174.549 175.328 0.194 0.000 1.210 94 H CA 0.204 56.240 56.048 -0.020 0.000 1.150 94 H CB -2.460 27.323 29.762 0.036 0.000 1.463 94 H HN 0.202 nan 8.280 nan 0.000 0.427 95 F N 0.513 120.565 119.950 0.169 0.000 2.394 95 F HA 0.269 4.796 4.527 0.001 0.000 0.340 95 F C 1.441 177.420 175.800 0.298 0.000 1.105 95 F CA -0.819 57.284 58.000 0.171 0.000 1.124 95 F CB 0.804 39.850 39.000 0.076 0.000 1.145 95 F HN 0.273 nan 8.300 nan 0.000 0.505 96 H N 0.899 120.143 119.070 0.290 0.000 2.487 96 H HA 0.271 4.828 4.556 0.001 0.000 0.333 96 H C -0.204 175.256 175.328 0.220 0.000 1.114 96 H CA -0.587 55.608 56.048 0.246 0.000 1.310 96 H CB 2.071 31.991 29.762 0.264 0.000 1.462 96 H HN 0.443 nan 8.280 nan 0.000 0.516 97 T N 0.988 115.760 114.554 0.363 0.000 2.900 97 T HA 0.552 4.902 4.350 0.001 0.000 0.295 97 T C -0.681 174.206 174.700 0.312 0.000 1.044 97 T CA -0.609 61.671 62.100 0.300 0.000 0.995 97 T CB 1.094 70.167 68.868 0.341 0.000 1.072 97 T HN 0.724 nan 8.240 nan 0.000 0.473 98 A N 2.371 125.336 122.820 0.242 0.000 2.304 98 A HA 0.741 5.062 4.320 0.001 0.000 0.271 98 A C -0.684 177.021 177.584 0.202 0.000 1.091 98 A CA -0.439 51.743 52.037 0.241 0.000 0.812 98 A CB 0.613 19.723 19.000 0.183 0.000 1.056 98 A HN 0.770 nan 8.150 nan 0.000 0.489 99 V N 3.084 123.115 119.914 0.195 0.000 2.488 99 V HA 0.322 4.443 4.120 0.001 0.000 0.293 99 V C 0.328 176.498 176.094 0.126 0.000 1.027 99 V CA -0.313 62.066 62.300 0.132 0.000 0.862 99 V CB 1.064 33.042 31.823 0.259 0.000 1.008 99 V HN 1.118 nan 8.190 nan 0.000 0.428 100 H N 2.385 121.483 119.070 0.047 0.000 3.241 100 H HA 0.300 4.857 4.556 0.001 0.000 0.260 100 H C 0.097 175.369 175.328 -0.093 0.000 1.084 100 H CA -0.016 55.979 56.048 -0.088 0.000 1.203 100 H CB 1.041 30.764 29.762 -0.065 0.000 1.524 100 H HN 0.641 nan 8.280 nan 0.000 0.521 101 N N 0.490 119.130 118.700 -0.100 0.000 2.509 101 N HA 0.017 4.758 4.740 0.001 0.000 0.280 101 N C 0.622 176.288 175.510 0.261 0.000 1.306 101 N CA -0.584 52.526 53.050 0.100 0.000 0.782 101 N CB 1.868 40.375 38.487 0.034 0.000 1.493 101 N HN -0.061 nan 8.380 nan 0.000 0.498 102 E N 0.184 120.527 120.200 0.239 0.000 2.118 102 E HA -0.208 4.143 4.350 0.001 0.000 0.195 102 E C 0.800 177.422 176.600 0.035 0.000 0.992 102 E CA 1.743 58.229 56.400 0.142 0.000 0.804 102 E CB -0.088 29.676 29.700 0.105 0.000 0.741 102 E HN 0.679 nan 8.360 nan 0.000 0.458 103 E N 0.320 120.529 120.200 0.015 0.000 2.058 103 E HA -0.225 4.126 4.350 0.001 0.000 0.194 103 E C 2.221 178.811 176.600 -0.017 0.000 0.997 103 E CA 1.830 58.227 56.400 -0.004 0.000 0.801 103 E CB -0.197 29.494 29.700 -0.015 0.000 0.746 103 E HN 0.426 nan 8.360 nan 0.000 0.450 104 Q N -0.239 119.482 119.800 -0.133 0.000 2.046 104 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 104 Q C 2.237 178.286 176.000 0.081 0.000 0.975 104 Q CA 1.021 56.709 55.803 -0.190 0.000 0.836 104 Q CB -0.211 28.176 28.738 -0.585 0.000 0.896 104 Q HN 0.195 nan 8.270 nan 0.000 0.428 105 L N 0.915 122.123 121.223 -0.025 0.000 2.017 105 L HA -0.124 4.217 4.340 0.001 0.000 0.208 105 L C 2.172 178.990 176.870 -0.087 0.000 1.073 105 L CA 2.237 56.990 54.840 -0.145 0.000 0.745 105 L CB -0.948 40.792 42.059 -0.532 0.000 0.894 105 L HN 0.138 nan 8.230 nan 0.000 0.432 106 A N -0.592 122.194 122.820 -0.057 0.000 1.933 106 A HA -0.046 4.275 4.320 0.001 0.000 0.218 106 A C 2.415 180.009 177.584 0.017 0.000 1.175 106 A CA 1.657 53.677 52.037 -0.028 0.000 0.628 106 A CB -1.094 17.898 19.000 -0.012 0.000 0.814 106 A HN 0.591 nan 8.150 nan 0.000 0.444 107 A N -0.392 122.474 122.820 0.077 0.000 2.015 107 A HA 0.059 4.380 4.320 0.001 0.000 0.219 107 A C 2.069 179.698 177.584 0.075 0.000 1.163 107 A CA 1.266 53.373 52.037 0.117 0.000 0.646 107 A CB -0.456 18.702 19.000 0.263 0.000 0.806 107 A HN 0.474 nan 8.150 nan 0.000 0.448 108 L N -0.795 120.479 121.223 0.084 0.000 2.179 108 L HA -0.111 4.230 4.340 0.001 0.000 0.208 108 L C 2.344 179.198 176.870 -0.027 0.000 1.096 108 L CA 1.073 55.924 54.840 0.018 0.000 0.779 108 L CB -0.530 41.552 42.059 0.037 0.000 0.922 108 L HN 0.471 nan 8.230 nan 0.000 0.443 109 E N 0.462 120.642 120.200 -0.034 0.000 2.208 109 E HA -0.182 4.168 4.350 0.001 0.000 0.193 109 E C 1.371 177.950 176.600 -0.035 0.000 0.988 109 E CA 1.174 57.545 56.400 -0.048 0.000 0.828 109 E CB 0.138 29.803 29.700 -0.058 0.000 0.763 109 E HN 0.633 nan 8.360 nan 0.000 0.478 110 E N 0.390 120.576 120.200 -0.023 0.000 2.562 110 E HA 0.303 4.654 4.350 0.001 0.000 0.214 110 E C 0.432 177.019 176.600 -0.022 0.000 0.979 110 E CA -0.198 56.190 56.400 -0.020 0.000 1.002 110 E CB 0.554 30.247 29.700 -0.012 0.000 1.048 110 E HN 0.004 nan 8.360 nan 0.000 0.488 111 A N 1.902 124.704 122.820 -0.029 0.000 2.346 111 A HA 0.407 4.727 4.320 0.001 0.000 0.252 111 A C 0.319 177.876 177.584 -0.045 0.000 1.089 111 A CA -0.041 51.972 52.037 -0.040 0.000 0.797 111 A CB 0.513 19.476 19.000 -0.062 0.000 1.047 111 A HN 0.274 nan 8.150 nan 0.000 0.494 112 S N 0.456 116.127 115.700 -0.047 0.000 2.733 112 S HA 0.646 5.117 4.470 0.001 0.000 0.307 112 S C -0.784 173.782 174.600 -0.055 0.000 1.127 112 S CA -0.557 57.615 58.200 -0.046 0.000 1.097 112 S CB 0.083 63.261 63.200 -0.036 0.000 1.003 112 S HN 0.545 nan 8.310 nan 0.000 0.477 113 L N 2.209 123.395 121.223 -0.061 0.000 2.334 113 L HA 0.551 4.892 4.340 0.001 0.000 0.273 113 L C 0.293 177.127 176.870 -0.059 0.000 1.013 113 L CA -1.000 53.797 54.840 -0.071 0.000 0.816 113 L CB 1.348 43.354 42.059 -0.087 0.000 1.278 113 L HN 0.491 nan 8.230 nan 0.000 0.431 114 D N 0.681 121.044 120.400 -0.061 0.000 2.348 114 D HA 0.002 4.643 4.640 0.001 0.000 0.216 114 D C -0.090 176.185 176.300 -0.041 0.000 0.970 114 D CA 1.060 55.032 54.000 -0.048 0.000 0.889 114 D CB 0.466 41.237 40.800 -0.048 0.000 0.912 114 D HN 0.546 nan 8.370 nan 0.000 0.524 115 E N 0.053 120.222 120.200 -0.052 0.000 2.335 115 E HA 0.249 4.600 4.350 0.001 0.000 0.280 115 E C -2.620 173.952 176.600 -0.046 0.000 0.918 115 E CA -1.741 54.638 56.400 -0.035 0.000 0.765 115 E CB 3.174 32.864 29.700 -0.017 0.000 1.218 115 E HN -0.113 nan 8.360 nan 0.000 0.425 116 P HA 0.072 nan 4.420 nan 0.000 0.274 116 P C -0.450 176.826 177.300 -0.041 0.000 1.237 116 P CA -0.416 62.656 63.100 -0.048 0.000 0.793 116 P CB 0.902 32.573 31.700 -0.048 0.000 0.977 117 V N -1.179 118.704 119.914 -0.052 0.000 2.581 117 V HA 0.554 4.675 4.120 0.001 0.000 0.303 117 V C 0.194 176.249 176.094 -0.065 0.000 1.041 117 V CA -0.638 61.640 62.300 -0.037 0.000 0.907 117 V CB 1.169 32.973 31.823 -0.031 0.000 0.994 117 V HN 0.683 nan 8.190 nan 0.000 0.442 118 T N 3.730 118.212 114.554 -0.119 0.000 2.851 118 T HA 0.560 4.911 4.350 0.001 0.000 0.298 118 T C -0.363 174.260 174.700 -0.127 0.000 0.977 118 T CA -0.077 61.879 62.100 -0.240 0.000 1.126 118 T CB 0.677 69.220 68.868 -0.542 0.000 0.916 118 T HN 0.869 nan 8.240 nan 0.000 0.529 119 V N 5.153 124.992 119.914 -0.125 0.000 2.815 119 V HA 0.588 4.708 4.120 0.001 0.000 0.314 119 V C -1.005 175.045 176.094 -0.074 0.000 1.064 119 V CA -1.017 61.291 62.300 0.013 0.000 0.952 119 V CB 2.023 33.868 31.823 0.036 0.000 1.020 119 V HN 0.998 nan 8.190 nan 0.000 0.439 120 W N 4.190 125.515 121.300 0.041 0.000 2.391 120 W HA 0.605 5.266 4.660 0.001 0.000 0.312 120 W C 0.281 176.857 176.519 0.095 0.000 1.003 120 W CA -0.360 57.013 57.345 0.047 0.000 1.375 120 W CB 1.521 30.989 29.460 0.013 0.000 1.253 120 W HN 0.480 nan 8.180 nan 0.000 0.416 124 D N 2.229 122.562 120.400 -0.112 0.000 2.365 124 D HA 0.373 5.014 4.640 0.001 0.000 0.237 124 D C 0.761 177.023 176.300 -0.064 0.000 1.190 124 D CA 0.610 54.569 54.000 -0.069 0.000 0.867 124 D CB 1.121 41.911 40.800 -0.017 0.000 1.050 124 D HN 0.654 nan 8.370 nan 0.000 0.491 125 T N 0.495 115.009 114.554 -0.066 0.000 3.145 125 T HA 0.451 4.802 4.350 0.001 0.000 0.255 125 T C 1.204 175.839 174.700 -0.110 0.000 1.039 125 T CA 0.083 62.163 62.100 -0.034 0.000 0.928 125 T CB 0.447 69.347 68.868 0.055 0.000 1.029 125 T HN 0.460 nan 8.240 nan 0.000 0.554 126 G N 1.119 109.736 108.800 -0.305 0.000 2.977 126 G HA2 -0.159 3.801 3.960 0.001 0.000 0.211 126 G HA3 -0.159 3.801 3.960 0.001 0.000 0.211 126 G C 0.637 175.151 174.900 -0.643 0.000 0.994 126 G CA 0.186 44.987 45.100 -0.498 0.000 0.795 126 G HN 0.379 nan 8.290 nan 0.000 0.518 127 M N 0.654 120.008 119.600 -0.411 0.000 2.388 127 M HA 0.213 4.694 4.480 0.001 0.000 0.265 127 M C 1.043 177.233 176.300 -0.184 0.000 1.088 127 M CA 1.277 56.434 55.300 -0.238 0.000 1.134 127 M CB -0.224 32.312 32.600 -0.108 0.000 1.384 127 M HN 0.328 nan 8.290 nan 0.000 0.447 128 H N 0.115 119.165 119.070 -0.032 0.000 2.692 128 H HA -0.207 4.349 4.556 0.001 0.000 0.316 128 H C 0.771 176.068 175.328 -0.051 0.000 1.176 128 H CA 1.285 57.308 56.048 -0.042 0.000 1.142 128 H CB -1.678 28.062 29.762 -0.035 0.000 1.475 128 H HN 0.585 nan 8.280 nan 0.000 0.423 129 R N -0.356 120.152 120.500 0.013 0.000 2.006 129 R HA 0.408 4.748 4.340 0.001 0.000 0.181 129 R C 0.344 176.594 176.300 -0.083 0.000 1.617 129 R CA 0.095 56.176 56.100 -0.031 0.000 1.276 129 R CB 0.818 31.092 30.300 -0.043 0.000 1.107 129 R HN 0.138 nan 8.270 nan 0.000 0.474 130 L N 0.059 121.206 121.223 -0.127 0.000 2.303 130 L HA 0.633 4.974 4.340 0.001 0.000 0.266 130 L C -0.462 176.325 176.870 -0.139 0.000 1.011 130 L CA -0.479 54.220 54.840 -0.235 0.000 0.818 130 L CB 2.179 43.992 42.059 -0.409 0.000 1.326 130 L HN 0.754 nan 8.230 nan 0.000 0.435 131 G N 0.298 109.033 108.800 -0.107 0.000 2.484 131 G HA2 0.011 3.972 3.960 0.001 0.000 0.685 131 G HA3 0.011 3.972 3.960 0.001 0.000 0.685 131 G C -1.406 173.417 174.900 -0.127 0.000 1.294 131 G CA -1.074 43.981 45.100 -0.076 0.000 0.879 131 G HN 0.367 nan 8.290 nan 0.000 0.646 132 V N 1.999 121.759 119.914 -0.256 0.000 2.530 132 V HA 0.408 4.528 4.120 0.001 0.000 0.282 132 V C 1.340 177.307 176.094 -0.211 0.000 1.048 132 V CA -0.291 61.809 62.300 -0.332 0.000 0.997 132 V CB 1.124 32.565 31.823 -0.637 0.000 0.987 132 V HN 0.760 nan 8.190 nan 0.000 0.477 133 R N 4.800 125.226 120.500 -0.122 0.000 2.641 133 R HA 0.171 4.512 4.340 0.001 0.000 0.269 133 R C -1.552 174.701 176.300 -0.078 0.000 1.074 133 R CA -1.298 54.766 56.100 -0.061 0.000 1.133 133 R CB 0.127 30.417 30.300 -0.018 0.000 1.029 133 R HN 0.442 nan 8.270 nan 0.000 0.488 134 P HA -0.256 nan 4.420 nan 0.000 0.217 134 P C 0.307 177.616 177.300 0.014 0.000 1.158 134 P CA 1.566 64.647 63.100 -0.032 0.000 0.887 134 P CB 0.167 31.874 31.700 0.011 0.000 0.792 135 E N -1.260 118.952 120.200 0.021 0.000 2.268 135 E HA -0.183 4.167 4.350 0.001 0.000 0.195 135 E C 1.604 178.237 176.600 0.055 0.000 0.995 135 E CA 0.838 57.261 56.400 0.039 0.000 0.836 135 E CB -0.215 29.502 29.700 0.029 0.000 0.763 135 E HN 0.353 nan 8.360 nan 0.000 0.491 136 Q N -0.843 118.983 119.800 0.043 0.000 2.317 136 Q HA 0.214 4.555 4.340 0.001 0.000 0.220 136 Q C 1.636 177.709 176.000 0.121 0.000 0.873 136 Q CA 0.492 56.344 55.803 0.082 0.000 0.936 136 Q CB 0.523 29.299 28.738 0.064 0.000 1.105 136 Q HN 0.198 nan 8.270 nan 0.000 0.520 137 A N 0.685 123.536 122.820 0.051 0.000 1.933 137 A HA -0.238 4.082 4.320 0.001 0.000 0.218 137 A C 1.987 179.812 177.584 0.401 0.000 1.175 137 A CA 1.815 53.881 52.037 0.048 0.000 0.628 137 A CB -0.269 18.537 19.000 -0.324 0.000 0.814 137 A HN 0.269 nan 8.150 nan 0.000 0.444 138 E N 0.015 120.450 120.200 0.392 0.000 2.047 138 E HA -0.025 4.326 4.350 0.001 0.000 0.191 138 E C 2.109 178.933 176.600 0.373 0.000 0.987 138 E CA 1.505 58.142 56.400 0.395 0.000 0.799 138 E CB -0.444 29.389 29.700 0.222 0.000 0.752 138 E HN 0.475 nan 8.360 nan 0.000 0.449 139 A N -0.294 122.696 122.820 0.283 0.000 1.898 139 A HA -0.125 4.196 4.320 0.001 0.000 0.216 139 A C 2.183 179.944 177.584 0.296 0.000 1.181 139 A CA 1.300 53.479 52.037 0.237 0.000 0.620 139 A CB -0.900 18.196 19.000 0.161 0.000 0.819 139 A HN 0.416 nan 8.150 nan 0.000 0.442 140 F N -0.880 119.173 119.950 0.172 0.000 2.102 140 F HA -0.189 4.339 4.527 0.001 0.000 0.298 140 F C 2.170 178.073 175.800 0.171 0.000 1.105 140 F CA 1.939 60.023 58.000 0.140 0.000 1.239 140 F CB -0.589 38.479 39.000 0.113 0.000 0.991 140 F HN 0.402 nan 8.300 nan 0.000 0.474 141 Y N -0.205 120.382 120.300 0.477 0.000 2.165 141 Y HA -0.314 4.236 4.550 0.001 0.000 0.286 141 Y C 2.913 178.918 175.900 0.175 0.000 1.155 141 Y CA 2.379 60.697 58.100 0.363 0.000 1.164 141 Y CB -0.968 37.762 38.460 0.450 0.000 0.978 141 Y HN 0.244 nan 8.280 nan 0.000 0.513 142 H N 0.806 119.965 119.070 0.149 0.000 2.387 142 H HA -0.103 4.453 4.556 0.001 0.000 0.299 142 H C 2.125 177.386 175.328 -0.112 0.000 1.090 142 H CA 1.723 57.769 56.048 -0.002 0.000 1.332 142 H CB 0.113 29.927 29.762 0.086 0.000 1.386 142 H HN 0.389 nan 8.280 nan 0.000 0.516 143 R N 0.028 120.508 120.500 -0.034 0.000 2.081 143 R HA -0.087 4.254 4.340 0.001 0.000 0.235 143 R C 2.746 178.903 176.300 -0.238 0.000 1.131 143 R CA 1.057 57.080 56.100 -0.129 0.000 0.960 143 R CB -0.182 30.021 30.300 -0.160 0.000 0.856 143 R HN 0.313 nan 8.270 nan 0.000 0.436 144 L N -0.085 120.973 121.223 -0.275 0.000 2.131 144 L HA -0.156 4.185 4.340 0.001 0.000 0.210 144 L C 2.281 178.961 176.870 -0.317 0.000 1.092 144 L CA 1.206 55.889 54.840 -0.260 0.000 0.759 144 L CB -0.480 41.456 42.059 -0.205 0.000 0.903 144 L HN 0.188 nan 8.230 nan 0.000 0.435 145 T N -1.213 113.065 114.554 -0.460 0.000 2.915 145 T HA -0.129 4.221 4.350 0.001 0.000 0.269 145 T C 1.650 176.143 174.700 -0.345 0.000 1.071 145 T CA 0.953 62.777 62.100 -0.460 0.000 1.132 145 T CB 0.003 68.510 68.868 -0.603 0.000 0.878 145 T HN 0.263 nan 8.240 nan 0.000 0.479 146 Q N -0.216 119.385 119.800 -0.332 0.000 2.319 146 Q HA 0.221 4.562 4.340 0.001 0.000 0.202 146 Q C 0.345 176.257 176.000 -0.148 0.000 0.896 146 Q CA -0.054 55.616 55.803 -0.221 0.000 0.942 146 Q CB -0.335 28.291 28.738 -0.188 0.000 1.083 146 Q HN 0.404 nan 8.270 nan 0.000 0.510 147 C N 2.389 121.597 119.300 -0.154 0.000 2.499 147 C HA 0.173 4.633 4.460 0.001 0.000 0.386 147 C C 1.702 176.633 174.990 -0.098 0.000 1.293 147 C CA -0.502 58.447 59.018 -0.115 0.000 1.884 147 C CB 0.405 28.076 27.740 -0.115 0.000 2.509 147 C HN 0.299 nan 8.230 nan 0.000 0.566 148 K N 2.554 122.907 120.400 -0.077 0.000 2.217 148 K HA -0.030 4.290 4.320 0.001 0.000 0.202 148 K C 1.263 177.824 176.600 -0.065 0.000 1.051 148 K CA 1.115 57.363 56.287 -0.066 0.000 0.952 148 K CB -0.131 32.337 32.500 -0.054 0.000 0.736 148 K HN 0.626 nan 8.250 nan 0.000 0.453 149 N N 0.797 119.457 118.700 -0.067 0.000 2.467 149 N HA -0.030 4.711 4.740 0.001 0.000 0.184 149 N C -0.081 175.388 175.510 -0.069 0.000 1.106 149 N CA 0.213 53.223 53.050 -0.066 0.000 0.892 149 N CB 0.457 38.904 38.487 -0.067 0.000 0.969 149 N HN -0.100 nan 8.380 nan 0.000 0.454 150 V N 1.542 121.408 119.914 -0.079 0.000 2.394 150 V HA 0.225 4.346 4.120 0.001 0.000 0.282 150 V C 0.629 176.665 176.094 -0.097 0.000 1.031 150 V CA -0.897 61.351 62.300 -0.086 0.000 0.881 150 V CB 2.029 33.791 31.823 -0.102 0.000 0.982 150 V HN 0.017 nan 8.190 nan 0.000 0.451 151 R N 4.089 124.530 120.500 -0.098 0.000 2.401 151 R HA 0.203 4.544 4.340 0.001 0.000 0.299 151 R C -0.248 175.978 176.300 -0.123 0.000 1.064 151 R CA -0.404 55.636 56.100 -0.099 0.000 1.000 151 R CB 0.451 30.692 30.300 -0.099 0.000 0.973 151 R HN 0.643 nan 8.270 nan 0.000 0.438 152 Q N 4.449 124.184 119.800 -0.109 0.000 2.259 152 Q HA 0.338 4.678 4.340 0.001 0.000 0.246 152 Q C -1.790 174.148 176.000 -0.102 0.000 0.920 152 Q CA -1.653 54.080 55.803 -0.116 0.000 0.895 152 Q CB 1.068 29.744 28.738 -0.102 0.000 1.220 152 Q HN 0.615 nan 8.270 nan 0.000 0.439 153 P HA 0.219 nan 4.420 nan 0.000 0.278 153 P C -0.522 176.680 177.300 -0.164 0.000 1.266 153 P CA -0.556 62.476 63.100 -0.114 0.000 0.807 153 P CB 0.782 32.436 31.700 -0.076 0.000 1.094 154 V N -0.202 119.621 119.914 -0.152 0.000 2.546 154 V HA 0.345 4.466 4.120 0.001 0.000 0.284 154 V C 0.044 176.040 176.094 -0.164 0.000 1.050 154 V CA -0.692 61.505 62.300 -0.171 0.000 0.981 154 V CB 0.302 32.027 31.823 -0.163 0.000 0.990 154 V HN 0.436 nan 8.190 nan 0.000 0.474 155 N N 4.206 122.670 118.700 -0.392 0.000 2.458 155 N HA 0.596 5.337 4.740 0.001 0.000 0.271 155 N C -0.686 174.722 175.510 -0.170 0.000 1.210 155 N CA -0.334 52.360 53.050 -0.594 0.000 0.978 155 N CB 1.919 39.325 38.487 -1.802 0.000 1.206 155 N HN 0.737 nan 8.380 nan 0.000 0.536 156 I N 0.688 121.258 120.570 -0.000 0.000 2.447 156 I HA 0.320 4.491 4.170 0.001 0.000 0.287 156 I C -0.493 175.946 176.117 0.536 0.000 1.023 156 I CA -0.827 60.629 61.300 0.260 0.000 1.083 156 I CB 2.070 40.140 38.000 0.117 0.000 1.245 156 I HN 0.016 nan 8.210 nan 0.000 0.434 157 V N 5.162 125.382 119.914 0.511 0.000 2.823 157 V HA 0.783 4.903 4.120 0.001 0.000 0.312 157 V C -0.699 175.547 176.094 0.254 0.000 1.072 157 V CA 0.046 62.594 62.300 0.413 0.000 0.937 157 V CB 2.397 34.381 31.823 0.269 0.000 1.013 157 V HN 0.836 nan 8.190 nan 0.000 0.430 158 S N 2.961 118.706 115.700 0.076 0.000 2.688 158 S HA 0.739 5.209 4.470 0.001 0.000 0.275 158 S C -1.945 172.561 174.600 -0.157 0.000 1.175 158 S CA -0.437 57.736 58.200 -0.045 0.000 0.818 158 S CB 1.735 64.899 63.200 -0.059 0.000 1.157 158 S HN 1.096 nan 8.310 nan 0.000 0.482 159 H N -0.103 118.785 119.070 -0.303 0.000 2.974 159 H HA 0.551 5.107 4.556 0.001 0.000 0.366 159 H C -1.556 173.616 175.328 -0.259 0.000 1.155 159 H CA -0.537 55.313 56.048 -0.330 0.000 1.186 159 H CB 0.779 30.438 29.762 -0.172 0.000 1.799 159 H HN 0.497 nan 8.280 nan 0.000 0.541 160 F N 2.278 121.867 119.950 -0.600 0.000 2.399 160 F HA 0.385 4.912 4.527 0.001 0.000 0.342 160 F C 1.266 176.783 175.800 -0.472 0.000 1.106 160 F CA 0.092 57.799 58.000 -0.490 0.000 1.196 160 F CB 1.390 40.116 39.000 -0.458 0.000 1.163 160 F HN 0.728 nan 8.300 nan 0.000 0.547 161 A N 2.735 125.505 122.820 -0.083 0.000 2.140 161 A HA 0.226 4.547 4.320 0.001 0.000 0.209 161 A C 1.047 178.571 177.584 -0.100 0.000 1.181 161 A CA 0.134 52.109 52.037 -0.103 0.000 0.824 161 A CB 0.148 19.092 19.000 -0.093 0.000 0.879 161 A HN 0.815 nan 8.150 nan 0.000 0.480 162 R N -1.194 119.227 120.500 -0.132 0.000 2.579 162 R HA 0.313 4.654 4.340 0.001 0.000 0.386 162 R C 0.838 177.042 176.300 -0.161 0.000 1.065 162 R CA 0.477 56.507 56.100 -0.117 0.000 1.143 162 R CB 0.356 30.595 30.300 -0.102 0.000 1.357 162 R HN 0.259 nan 8.270 nan 0.000 0.644 163 A N 1.377 124.076 122.820 -0.202 0.000 2.125 163 A HA -0.169 4.152 4.320 0.001 0.000 0.219 163 A C 1.515 179.205 177.584 0.176 0.000 1.156 163 A CA 1.528 53.430 52.037 -0.225 0.000 0.671 163 A CB -0.133 18.755 19.000 -0.187 0.000 0.794 163 A HN 0.433 nan 8.150 nan 0.000 0.459 164 D N -0.179 120.283 120.400 0.103 0.000 2.340 164 D HA -0.024 4.617 4.640 0.001 0.000 0.220 164 D C -0.021 176.349 176.300 0.117 0.000 1.039 164 D CA 0.250 54.329 54.000 0.130 0.000 0.866 164 D CB -0.228 40.632 40.800 0.100 0.000 0.913 164 D HN 0.541 nan 8.370 nan 0.000 0.523 165 E N 1.669 121.936 120.200 0.111 0.000 2.751 165 E HA 0.148 4.499 4.350 0.001 0.000 0.219 165 E C -1.783 174.915 176.600 0.163 0.000 1.060 165 E CA -1.691 54.765 56.400 0.093 0.000 0.893 165 E CB 1.605 31.329 29.700 0.040 0.000 1.300 165 E HN 0.089 nan 8.360 nan 0.000 0.433 166 P HA -0.170 nan 4.420 nan 0.000 0.222 166 P C 0.755 178.138 177.300 0.139 0.000 1.147 166 P CA 0.942 64.174 63.100 0.220 0.000 0.790 166 P CB 0.383 32.064 31.700 -0.033 0.000 0.780 167 K N -0.321 120.126 120.400 0.079 0.000 2.217 167 K HA -0.017 4.303 4.320 0.001 0.000 0.202 167 K C 1.385 178.017 176.600 0.054 0.000 1.051 167 K CA 0.730 57.047 56.287 0.050 0.000 0.952 167 K CB -0.409 32.108 32.500 0.029 0.000 0.736 167 K HN 0.352 nan 8.250 nan 0.000 0.453 168 C N -0.999 118.334 119.300 0.055 0.000 2.382 168 C HA 0.580 5.041 4.460 0.001 0.000 0.363 168 C C 1.475 176.485 174.990 0.034 0.000 1.213 168 C CA -1.049 57.987 59.018 0.030 0.000 2.363 168 C CB 0.713 28.457 27.740 0.007 0.000 2.397 168 C HN 0.398 nan 8.230 nan 0.000 0.573 169 G N 0.549 109.356 108.800 0.012 0.000 3.379 169 G HA2 0.409 4.369 3.960 0.001 0.000 0.253 169 G HA3 0.409 4.369 3.960 0.001 0.000 0.253 169 G C 1.104 175.965 174.900 -0.065 0.000 1.262 169 G CA 0.583 45.683 45.100 -0.001 0.000 0.959 169 G HN 1.291 nan 8.290 nan 0.000 0.524 170 A N 0.477 123.236 122.820 -0.101 0.000 1.858 170 A HA -0.045 4.275 4.320 0.001 0.000 0.216 170 A C 2.506 179.928 177.584 -0.270 0.000 1.190 170 A CA 2.295 54.242 52.037 -0.150 0.000 0.617 170 A CB -0.779 18.136 19.000 -0.141 0.000 0.827 170 A HN 0.279 nan 8.150 nan 0.000 0.443 171 T N 0.102 114.353 114.554 -0.506 0.000 2.720 171 T HA -0.132 4.219 4.350 0.001 0.000 0.268 171 T C 1.768 176.078 174.700 -0.651 0.000 1.037 171 T CA 1.877 63.398 62.100 -0.964 0.000 1.144 171 T CB -0.301 67.381 68.868 -1.976 0.000 0.864 171 T HN 0.615 nan 8.240 nan 0.000 0.444 172 E N 0.997 120.960 120.200 -0.394 0.000 2.110 172 E HA -0.048 4.303 4.350 0.001 0.000 0.193 172 E C 2.240 178.811 176.600 -0.049 0.000 0.988 172 E CA 0.910 57.232 56.400 -0.129 0.000 0.804 172 E CB -0.093 29.610 29.700 0.004 0.000 0.745 172 E HN 0.439 nan 8.360 nan 0.000 0.458 173 K N 0.378 120.740 120.400 -0.063 0.000 2.097 173 K HA -0.096 4.225 4.320 0.001 0.000 0.205 173 K C 2.195 178.806 176.600 0.019 0.000 1.050 173 K CA 1.052 57.332 56.287 -0.011 0.000 0.938 173 K CB -0.034 32.453 32.500 -0.021 0.000 0.718 173 K HN 0.169 nan 8.250 nan 0.000 0.442 174 Q N 0.316 120.116 119.800 -0.000 0.000 2.119 174 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 174 Q C 2.008 178.122 176.000 0.189 0.000 0.972 174 Q CA 0.767 56.620 55.803 0.083 0.000 0.847 174 Q CB 0.023 28.843 28.738 0.136 0.000 0.903 174 Q HN 0.176 nan 8.270 nan 0.000 0.433 175 L N 0.428 121.764 121.223 0.188 0.000 2.056 175 L HA -0.107 4.233 4.340 0.001 0.000 0.207 175 L C 2.369 179.407 176.870 0.279 0.000 1.078 175 L CA 1.728 56.746 54.840 0.296 0.000 0.749 175 L CB -1.604 40.595 42.059 0.234 0.000 0.901 175 L HN 0.151 nan 8.230 nan 0.000 0.433 176 A N -0.073 122.850 122.820 0.172 0.000 1.883 176 A HA -0.208 4.112 4.320 0.001 0.000 0.217 176 A C 2.309 179.981 177.584 0.145 0.000 1.186 176 A CA 1.780 53.901 52.037 0.140 0.000 0.624 176 A CB -0.600 18.454 19.000 0.090 0.000 0.822 176 A HN 0.383 nan 8.150 nan 0.000 0.444 177 I N -2.201 118.456 120.570 0.145 0.000 2.252 177 I HA -0.195 3.975 4.170 0.001 0.000 0.245 177 I C 2.340 178.567 176.117 0.183 0.000 1.102 177 I CA 1.329 62.709 61.300 0.133 0.000 1.385 177 I CB -0.327 37.733 38.000 0.100 0.000 1.064 177 I HN 0.409 nan 8.210 nan 0.000 0.414 178 F N 2.268 122.257 119.950 0.066 0.000 2.075 178 F HA -0.235 4.293 4.527 0.001 0.000 0.297 178 F C 2.422 178.257 175.800 0.059 0.000 1.113 178 F CA 1.731 59.763 58.000 0.053 0.000 1.218 178 F CB -0.447 38.582 39.000 0.048 0.000 0.984 178 F HN 0.072 nan 8.300 nan 0.000 0.472 179 N N -0.242 118.567 118.700 0.182 0.000 2.120 179 N HA -0.157 4.584 4.740 0.001 0.000 0.188 179 N C 1.806 177.308 175.510 -0.014 0.000 1.024 179 N CA 2.049 55.138 53.050 0.064 0.000 0.852 179 N CB -0.911 37.688 38.487 0.186 0.000 1.003 179 N HN 0.307 nan 8.380 nan 0.000 0.424 180 T N 0.824 115.400 114.554 0.037 0.000 2.720 180 T HA -0.132 4.219 4.350 0.001 0.000 0.268 180 T C 1.675 176.361 174.700 -0.024 0.000 1.037 180 T CA 0.856 62.967 62.100 0.017 0.000 1.144 180 T CB -0.430 68.471 68.868 0.055 0.000 0.864 180 T HN 0.259 nan 8.240 nan 0.000 0.444 181 F N 0.935 120.785 119.950 -0.166 0.000 2.206 181 F HA -0.061 4.467 4.527 0.001 0.000 0.298 181 F C 2.129 177.732 175.800 -0.328 0.000 1.090 181 F CA 0.601 58.465 58.000 -0.228 0.000 1.323 181 F CB -0.278 38.586 39.000 -0.226 0.000 1.028 181 F HN 0.136 nan 8.300 nan 0.000 0.492 182 C N 0.926 119.993 119.300 -0.388 0.000 2.481 182 C HA 0.002 4.463 4.460 0.001 0.000 0.275 182 C C 0.831 175.596 174.990 -0.376 0.000 1.419 182 C CA -0.248 58.475 59.018 -0.491 0.000 1.773 182 C CB -1.672 25.748 27.740 -0.533 0.000 1.862 182 C HN 0.312 nan 8.230 nan 0.000 0.530 183 E N 0.525 120.559 120.200 -0.277 0.000 2.529 183 E HA 0.276 4.626 4.350 0.001 0.000 0.259 183 E C 1.295 177.766 176.600 -0.215 0.000 0.966 183 E CA 0.856 57.145 56.400 -0.186 0.000 0.937 183 E CB 0.022 29.646 29.700 -0.126 0.000 0.923 183 E HN 0.563 nan 8.360 nan 0.000 0.468 184 G N 3.197 111.906 108.800 -0.151 0.000 2.168 184 G HA2 -0.348 3.612 3.960 0.001 0.000 0.263 184 G HA3 -0.348 3.612 3.960 0.001 0.000 0.263 184 G C 0.015 174.817 174.900 -0.162 0.000 0.977 184 G CA 0.444 45.464 45.100 -0.134 0.000 0.659 184 G HN 0.433 nan 8.290 nan 0.000 0.533 185 K N 1.056 121.321 120.400 -0.225 0.000 2.164 185 K HA 0.545 4.865 4.320 0.001 0.000 0.258 185 K C -1.712 174.810 176.600 -0.128 0.000 0.951 185 K CA -1.502 54.650 56.287 -0.224 0.000 0.844 185 K CB 2.167 34.400 32.500 -0.445 0.000 1.099 185 K HN 0.160 nan 8.250 nan 0.000 0.435 186 P HA 0.330 nan 4.420 nan 0.000 0.317 186 P C -0.307 176.965 177.300 -0.047 0.000 1.307 186 P CA -0.282 62.794 63.100 -0.039 0.000 0.749 186 P CB 0.426 32.114 31.700 -0.021 0.000 1.377 187 G N -0.448 108.321 108.800 -0.052 0.000 2.767 187 G HA2 -0.098 3.863 3.960 0.001 0.000 0.686 187 G HA3 -0.098 3.863 3.960 0.001 0.000 0.686 187 G C -0.500 174.336 174.900 -0.105 0.000 1.213 187 G CA -0.784 44.251 45.100 -0.108 0.000 0.803 187 G HN 0.610 nan 8.290 nan 0.000 0.603 188 Q N 0.908 120.609 119.800 -0.165 0.000 2.386 188 Q HA 0.226 4.567 4.340 0.001 0.000 0.282 188 Q C 0.982 177.000 176.000 0.030 0.000 1.050 188 Q CA 0.590 56.383 55.803 -0.017 0.000 0.918 188 Q CB 0.616 29.330 28.738 -0.039 0.000 1.266 188 Q HN 0.633 nan 8.270 nan 0.000 0.423 189 R N 0.516 121.198 120.500 0.303 0.000 2.562 189 R HA 0.593 4.934 4.340 0.001 0.000 0.298 189 R C -0.632 176.038 176.300 0.617 0.000 0.961 189 R CA -0.497 55.826 56.100 0.372 0.000 0.881 189 R CB 1.916 32.251 30.300 0.058 0.000 1.159 189 R HN 0.510 nan 8.270 nan 0.000 0.450 190 S N 2.631 118.717 115.700 0.644 0.000 2.603 190 S HA 0.400 4.870 4.470 0.001 0.000 0.274 190 S C -0.530 174.099 174.600 0.049 0.000 1.168 190 S CA -0.586 57.846 58.200 0.386 0.000 0.963 190 S CB 1.134 64.473 63.200 0.232 0.000 1.078 190 S HN 0.782 nan 8.310 nan 0.000 0.477 191 I N 3.298 123.769 120.570 -0.164 0.000 4.916 191 I HA 0.509 4.680 4.170 0.001 0.000 0.335 191 I C 0.378 176.142 176.117 -0.587 0.000 1.274 191 I CA -0.002 60.944 61.300 -0.589 0.000 1.365 191 I CB 0.413 37.683 38.000 -1.218 0.000 1.395 191 I HN 0.681 nan 8.210 nan 0.000 0.485 192 A N 1.519 124.199 122.820 -0.234 0.000 2.309 192 A HA 0.819 5.140 4.320 0.001 0.000 0.298 192 A C 0.049 177.651 177.584 0.030 0.000 1.165 192 A CA 0.289 52.280 52.037 -0.076 0.000 0.821 192 A CB 0.731 19.832 19.000 0.168 0.000 1.102 192 A HN 0.372 nan 8.150 nan 0.000 0.500 193 A N 1.301 124.177 122.820 0.093 0.000 3.184 193 A HA 0.692 5.013 4.320 0.001 0.000 0.206 193 A C 1.529 179.180 177.584 0.111 0.000 1.262 193 A CA 0.479 52.593 52.037 0.128 0.000 0.891 193 A CB -0.483 18.682 19.000 0.275 0.000 1.526 193 A HN 0.859 nan 8.150 nan 0.000 0.508 194 S N -0.213 115.548 115.700 0.102 0.000 2.380 194 S HA -0.193 4.278 4.470 0.001 0.000 0.229 194 S C 2.006 176.631 174.600 0.041 0.000 1.050 194 S CA 2.237 60.458 58.200 0.034 0.000 1.100 194 S CB -0.932 62.289 63.200 0.034 0.000 0.984 194 S HN 1.089 nan 8.310 nan 0.000 0.434 195 G N 0.890 109.760 108.800 0.117 0.000 2.440 195 G HA2 -0.090 3.870 3.960 0.001 0.000 0.218 195 G HA3 -0.090 3.870 3.960 0.001 0.000 0.218 195 G C 1.448 176.528 174.900 0.300 0.000 1.154 195 G CA 1.096 46.290 45.100 0.157 0.000 0.767 195 G HN 0.594 nan 8.290 nan 0.000 0.552 196 G N 0.940 109.958 108.800 0.364 0.000 2.418 196 G HA2 -0.154 3.807 3.960 0.001 0.000 0.217 196 G HA3 -0.154 3.807 3.960 0.001 0.000 0.217 196 G C 1.777 176.941 174.900 0.440 0.000 1.158 196 G CA 0.826 46.240 45.100 0.522 0.000 0.771 196 G HN 0.448 nan 8.290 nan 0.000 0.545 197 I N 0.389 121.114 120.570 0.260 0.000 2.099 197 I HA -0.180 3.991 4.170 0.001 0.000 0.239 197 I C 2.765 179.013 176.117 0.219 0.000 1.066 197 I CA 0.979 62.379 61.300 0.166 0.000 1.324 197 I CB -0.298 37.675 38.000 -0.045 0.000 1.037 197 I HN 0.130 nan 8.210 nan 0.000 0.401 198 L N -0.034 121.219 121.223 0.049 0.000 2.056 198 L HA -0.172 4.169 4.340 0.001 0.000 0.207 198 L C 2.241 179.114 176.870 0.004 0.000 1.078 198 L CA 1.326 56.136 54.840 -0.050 0.000 0.749 198 L CB -0.390 41.426 42.059 -0.405 0.000 0.901 198 L HN 0.286 nan 8.230 nan 0.000 0.433 199 L N -2.882 118.339 121.223 -0.004 0.000 2.556 199 L HA 0.062 4.403 4.340 0.001 0.000 0.226 199 L C -0.142 176.378 176.870 -0.583 0.000 1.089 199 L CA -0.082 54.593 54.840 -0.276 0.000 0.864 199 L CB 0.127 41.969 42.059 -0.362 0.000 1.067 199 L HN 0.242 nan 8.230 nan 0.000 0.477 200 W N 1.174 122.461 121.300 -0.022 0.000 2.433 200 W HA 0.367 5.027 4.660 0.001 0.000 0.288 200 W C -1.817 174.574 176.519 -0.214 0.000 0.986 200 W CA -1.732 55.561 57.345 -0.086 0.000 1.680 200 W CB 0.191 29.602 29.460 -0.082 0.000 1.615 200 W HN -0.222 nan 8.180 nan 0.000 0.416 201 P HA -0.192 nan 4.420 nan 0.000 0.228 201 P C 0.646 177.596 177.300 -0.582 0.000 1.151 201 P CA 1.416 64.069 63.100 -0.745 0.000 0.770 201 P CB 0.473 31.939 31.700 -0.388 0.000 0.786 202 Q N -0.048 119.602 119.800 -0.250 0.000 2.403 202 Q HA 0.031 4.372 4.340 0.001 0.000 0.203 202 Q C 1.803 177.572 176.000 -0.384 0.000 0.932 202 Q CA 0.899 56.576 55.803 -0.211 0.000 0.945 202 Q CB -0.376 28.348 28.738 -0.024 0.000 1.045 202 Q HN 0.320 nan 8.270 nan 0.000 0.511 203 S N -2.068 113.468 115.700 -0.274 0.000 2.578 203 S HA 0.131 4.602 4.470 0.001 0.000 0.231 203 S C 0.982 175.468 174.600 -0.190 0.000 0.994 203 S CA -0.416 57.634 58.200 -0.249 0.000 0.956 203 S CB -0.216 63.185 63.200 0.335 0.000 0.870 203 S HN 0.414 nan 8.310 nan 0.000 0.494 204 H N 0.774 119.665 119.070 -0.298 0.000 2.326 204 H HA 0.076 4.633 4.556 0.001 0.000 0.301 204 H C 0.494 175.865 175.328 0.071 0.000 1.081 204 H CA 0.921 56.923 56.048 -0.076 0.000 1.334 204 H CB -0.200 29.533 29.762 -0.049 0.000 1.385 204 H HN 0.365 nan 8.280 nan 0.000 0.504 205 F N 0.133 120.258 119.950 0.292 0.000 1.897 205 F HA -0.458 4.070 4.527 0.001 0.000 0.219 205 F C 1.732 177.681 175.800 0.250 0.000 0.336 205 F CA 1.121 59.282 58.000 0.268 0.000 0.735 205 F CB -0.720 38.479 39.000 0.330 0.000 2.719 205 F HN 0.216 nan 8.300 nan 0.000 0.502 206 D N -1.844 118.902 120.400 0.576 0.000 2.183 206 D HA -0.012 4.629 4.640 0.001 0.000 0.205 206 D C -0.163 176.367 176.300 0.384 0.000 0.962 206 D CA 1.561 55.836 54.000 0.458 0.000 0.849 206 D CB 0.040 41.196 40.800 0.593 0.000 0.978 206 D HN 0.204 nan 8.370 nan 0.000 0.488 207 W N 0.799 122.264 121.300 0.275 0.000 2.998 207 W HA 0.391 5.051 4.660 0.001 0.000 0.335 207 W C -0.564 176.006 176.519 0.085 0.000 1.110 207 W CA -0.954 56.486 57.345 0.157 0.000 1.230 207 W CB 1.265 30.823 29.460 0.163 0.000 1.405 207 W HN -0.353 nan 8.180 nan 0.000 0.493 208 V N 0.465 120.499 119.914 0.200 0.000 2.815 208 V HA 0.720 4.840 4.120 0.001 0.000 0.314 208 V C -0.274 175.850 176.094 0.050 0.000 1.064 208 V CA -1.692 60.658 62.300 0.082 0.000 0.952 208 V CB 2.067 33.862 31.823 -0.045 0.000 1.020 208 V HN 0.590 nan 8.190 nan 0.000 0.439 209 R N 2.651 123.161 120.500 0.016 0.000 2.587 209 R HA 0.382 4.723 4.340 0.001 0.000 0.283 209 R C -2.784 173.507 176.300 -0.015 0.000 1.472 209 R CA -1.554 54.540 56.100 -0.010 0.000 1.578 209 R CB 1.043 31.321 30.300 -0.037 0.000 1.130 209 R HN 0.608 nan 8.270 nan 0.000 0.602 210 P HA 0.021 nan 4.420 nan 0.000 0.271 210 P C -0.188 177.032 177.300 -0.132 0.000 1.220 210 P CA 0.359 63.403 63.100 -0.093 0.000 0.768 210 P CB 1.873 33.486 31.700 -0.144 0.000 0.848 211 G N 2.675 111.406 108.800 -0.115 0.000 2.474 211 G HA2 0.024 3.985 3.960 0.001 0.000 0.205 211 G HA3 0.024 3.985 3.960 0.001 0.000 0.205 211 G C 1.035 175.730 174.900 -0.341 0.000 1.934 211 G CA -0.038 44.916 45.100 -0.244 0.000 0.713 211 G HN 0.415 nan 8.290 nan 0.000 0.773 212 I N 0.855 121.353 120.570 -0.119 0.000 2.113 212 I HA -0.187 3.984 4.170 0.001 0.000 0.242 212 I C 2.437 178.503 176.117 -0.085 0.000 1.064 212 I CA 1.347 62.600 61.300 -0.079 0.000 1.320 212 I CB -0.131 37.678 38.000 -0.318 0.000 1.028 212 I HN 0.208 nan 8.210 nan 0.000 0.406 213 I N -0.079 120.417 120.570 -0.123 0.000 2.567 213 I HA -0.233 3.937 4.170 0.001 0.000 0.257 213 I C 2.131 178.140 176.117 -0.181 0.000 1.184 213 I CA 1.278 62.501 61.300 -0.127 0.000 1.451 213 I CB -0.511 37.399 38.000 -0.151 0.000 1.089 213 I HN 0.323 nan 8.210 nan 0.000 0.441 214 L N -0.605 120.416 121.223 -0.336 0.000 2.191 214 L HA -0.216 4.124 4.340 0.001 0.000 0.212 214 L C 1.349 177.845 176.870 -0.623 0.000 1.103 214 L CA 1.575 56.104 54.840 -0.518 0.000 0.769 214 L CB -0.390 41.210 42.059 -0.766 0.000 0.908 214 L HN 0.297 nan 8.230 nan 0.000 0.438 215 Y N -0.554 119.609 120.300 -0.228 0.000 2.470 215 Y HA 0.258 4.808 4.550 0.001 0.000 0.284 215 Y C 1.600 177.460 175.900 -0.067 0.000 1.188 215 Y CA 0.362 58.320 58.100 -0.237 0.000 1.269 215 Y CB -0.034 38.157 38.460 -0.448 0.000 1.094 215 Y HN 0.305 nan 8.280 nan 0.000 0.518 216 G N 0.493 109.306 108.800 0.022 0.000 2.160 216 G HA2 -0.251 3.710 3.960 0.001 0.000 0.251 216 G HA3 -0.251 3.710 3.960 0.001 0.000 0.251 216 G C -0.397 174.551 174.900 0.079 0.000 1.008 216 G CA 0.262 45.402 45.100 0.067 0.000 0.724 216 G HN 0.174 nan 8.290 nan 0.000 0.514 217 V N 0.127 120.074 119.914 0.054 0.000 2.555 217 V HA 0.734 4.855 4.120 0.001 0.000 0.302 217 V C 0.796 176.887 176.094 -0.005 0.000 1.038 217 V CA -0.158 62.155 62.300 0.023 0.000 0.887 217 V CB 1.832 33.650 31.823 -0.008 0.000 0.991 217 V HN 0.499 nan 8.190 nan 0.000 0.434 218 S N 5.038 120.759 115.700 0.035 0.000 2.564 218 S HA 0.307 4.778 4.470 0.001 0.000 0.278 218 S C -1.261 173.340 174.600 0.001 0.000 1.333 218 S CA -0.920 57.316 58.200 0.062 0.000 1.048 218 S CB 1.088 64.404 63.200 0.193 0.000 0.900 218 S HN 0.723 nan 8.310 nan 0.000 0.505 219 P HA 0.183 nan 4.420 nan 0.000 0.255 219 P C -0.325 177.098 177.300 0.205 0.000 1.248 219 P CA 0.212 63.396 63.100 0.140 0.000 0.807 219 P CB 0.089 31.874 31.700 0.141 0.000 1.150 220 L N 0.158 121.465 121.223 0.141 0.000 2.360 220 L HA 0.360 4.701 4.340 0.001 0.000 0.271 220 L C 0.903 177.845 176.870 0.120 0.000 1.057 220 L CA -0.612 54.311 54.840 0.138 0.000 0.803 220 L CB 1.095 43.243 42.059 0.150 0.000 1.207 220 L HN -0.257 nan 8.230 nan 0.000 0.445 221 E N 1.168 121.425 120.200 0.096 0.000 2.542 221 E HA 0.023 4.374 4.350 0.001 0.000 0.224 221 E C -0.701 175.932 176.600 0.056 0.000 1.110 221 E CA -0.041 56.401 56.400 0.071 0.000 1.350 221 E CB 0.191 29.925 29.700 0.057 0.000 1.302 221 E HN 0.563 nan 8.360 nan 0.000 0.435 222 D N 0.389 120.827 120.400 0.065 0.000 2.593 222 D HA -0.014 4.627 4.640 0.001 0.000 0.241 222 D C 0.493 176.818 176.300 0.041 0.000 1.257 222 D CA -0.513 53.517 54.000 0.050 0.000 0.828 222 D CB -0.248 40.587 40.800 0.058 0.000 1.049 222 D HN 0.234 nan 8.370 nan 0.000 0.490 223 R N -0.609 119.915 120.500 0.041 0.000 3.875 223 R HA -0.219 4.121 4.340 0.001 0.000 0.321 223 R C -0.475 175.842 176.300 0.029 0.000 1.196 223 R CA 1.082 57.199 56.100 0.029 0.000 0.868 223 R CB -3.311 26.999 30.300 0.017 0.000 1.333 223 R HN 0.333 nan 8.270 nan 0.000 0.522 224 S N -0.052 115.681 115.700 0.055 0.000 2.617 224 S HA 0.583 5.054 4.470 0.001 0.000 0.269 224 S C 0.511 175.161 174.600 0.083 0.000 1.292 224 S CA 0.077 58.308 58.200 0.052 0.000 1.010 224 S CB 1.989 65.262 63.200 0.121 0.000 0.944 224 S HN 0.511 nan 8.310 nan 0.000 0.536 225 T N -2.469 112.123 114.554 0.064 0.000 2.883 225 T HA 0.665 5.015 4.350 0.001 0.000 0.284 225 T C 1.342 176.139 174.700 0.162 0.000 1.041 225 T CA -0.385 61.766 62.100 0.085 0.000 1.007 225 T CB 0.809 69.699 68.868 0.037 0.000 1.220 225 T HN 0.711 nan 8.240 nan 0.000 0.552 226 G N -0.132 108.756 108.800 0.146 0.000 2.432 226 G HA2 0.037 3.998 3.960 0.001 0.000 0.219 226 G HA3 0.037 3.998 3.960 0.001 0.000 0.219 226 G C 1.589 176.598 174.900 0.182 0.000 1.135 226 G CA 0.743 45.961 45.100 0.197 0.000 0.767 226 G HN 1.132 nan 8.290 nan 0.000 0.550 227 A N 0.788 123.657 122.820 0.083 0.000 2.121 227 A HA 0.055 4.375 4.320 0.001 0.000 0.218 227 A C 1.911 179.466 177.584 -0.048 0.000 1.154 227 A CA 1.752 53.807 52.037 0.029 0.000 0.679 227 A CB -0.211 18.791 19.000 0.004 0.000 0.795 227 A HN 0.266 nan 8.150 nan 0.000 0.458 228 D N -1.066 119.245 120.400 -0.149 0.000 2.264 228 D HA -0.043 4.598 4.640 0.001 0.000 0.208 228 D C 0.514 176.406 176.300 -0.680 0.000 0.966 228 D CA 1.060 54.785 54.000 -0.457 0.000 0.864 228 D CB -0.193 40.185 40.800 -0.704 0.000 0.933 228 D HN 0.590 nan 8.370 nan 0.000 0.499 229 F N -1.461 118.497 119.950 0.013 0.000 2.683 229 F HA 0.351 4.879 4.527 0.001 0.000 0.306 229 F C 1.677 177.493 175.800 0.026 0.000 1.102 229 F CA -0.158 57.850 58.000 0.014 0.000 1.244 229 F CB 0.789 39.795 39.000 0.010 0.000 1.029 229 F HN -0.052 nan 8.300 nan 0.000 0.545 230 G N 0.148 109.029 108.800 0.135 0.000 2.143 230 G HA2 -0.282 3.678 3.960 0.001 0.000 0.249 230 G HA3 -0.282 3.678 3.960 0.001 0.000 0.249 230 G C -0.105 174.937 174.900 0.237 0.000 0.981 230 G CA -0.112 45.079 45.100 0.152 0.000 0.665 230 G HN 0.333 nan 8.290 nan 0.000 0.528 231 C N 1.506 120.927 119.300 0.200 0.000 2.319 231 C HA 0.653 5.114 4.460 0.001 0.000 0.335 231 C C 0.643 175.706 174.990 0.121 0.000 1.274 231 C CA -0.776 58.357 59.018 0.191 0.000 1.806 231 C CB 1.001 28.821 27.740 0.134 0.000 2.329 231 C HN 0.581 nan 8.230 nan 0.000 0.524 232 Q N 2.849 122.705 119.800 0.093 0.000 2.235 232 Q HA 0.338 4.679 4.340 0.001 0.000 0.250 232 Q C -2.561 173.474 176.000 0.058 0.000 0.909 232 Q CA -1.534 54.274 55.803 0.008 0.000 0.910 232 Q CB 0.819 29.479 28.738 -0.131 0.000 1.223 232 Q HN 0.449 nan 8.270 nan 0.000 0.432 233 P HA 0.020 nan 4.420 nan 0.000 0.280 233 P C -0.089 177.294 177.300 0.138 0.000 1.244 233 P CA -0.082 63.084 63.100 0.110 0.000 0.784 233 P CB 1.088 32.851 31.700 0.105 0.000 0.913 234 V N 2.902 122.940 119.914 0.207 0.000 2.685 234 V HA 0.070 4.191 4.120 0.001 0.000 0.244 234 V C 1.216 177.476 176.094 0.277 0.000 1.054 234 V CA 1.158 63.604 62.300 0.243 0.000 1.076 234 V CB -0.375 31.622 31.823 0.290 0.000 0.725 234 V HN 0.546 nan 8.190 nan 0.000 0.467 235 M N 0.251 120.055 119.600 0.340 0.000 2.367 235 M HA 0.424 4.904 4.480 0.001 0.000 0.339 235 M C -0.883 175.545 176.300 0.214 0.000 1.177 235 M CA 0.263 55.693 55.300 0.216 0.000 1.068 235 M CB 1.594 34.248 32.600 0.091 0.000 1.602 235 M HN 0.158 nan 8.290 nan 0.000 0.457 236 S N 4.372 120.115 115.700 0.072 0.000 2.647 236 S HA 0.487 4.958 4.470 0.001 0.000 0.300 236 S C -1.310 173.161 174.600 -0.215 0.000 1.129 236 S CA -0.682 57.515 58.200 -0.004 0.000 1.029 236 S CB 1.508 64.700 63.200 -0.014 0.000 1.007 236 S HN 0.678 nan 8.310 nan 0.000 0.484 237 L N 5.209 126.111 121.223 -0.535 0.000 2.255 237 L HA 0.655 4.996 4.340 0.001 0.000 0.289 237 L C 0.237 176.849 176.870 -0.431 0.000 1.046 237 L CA 0.387 54.824 54.840 -0.672 0.000 0.816 237 L CB 0.419 41.630 42.059 -1.412 0.000 1.197 237 L HN 0.768 nan 8.230 nan 0.000 0.427 238 T N 1.177 115.562 114.554 -0.281 0.000 2.907 238 T HA 0.897 5.248 4.350 0.001 0.000 0.290 238 T C -0.253 174.343 174.700 -0.175 0.000 1.066 238 T CA -0.357 61.624 62.100 -0.197 0.000 1.012 238 T CB 1.891 70.676 68.868 -0.137 0.000 1.184 238 T HN 0.624 nan 8.240 nan 0.000 0.522 239 S N -0.441 115.172 115.700 -0.145 0.000 2.862 239 S HA 0.767 5.238 4.470 0.001 0.000 0.300 239 S C -1.593 172.944 174.600 -0.105 0.000 1.240 239 S CA -0.617 57.506 58.200 -0.128 0.000 1.025 239 S CB 0.872 63.982 63.200 -0.150 0.000 1.340 239 S HN 1.068 nan 8.310 nan 0.000 0.544 240 S N 0.179 115.819 115.700 -0.100 0.000 2.607 240 S HA 0.630 5.100 4.470 0.001 0.000 0.273 240 S C -1.511 173.037 174.600 -0.087 0.000 1.148 240 S CA -0.700 57.450 58.200 -0.084 0.000 0.833 240 S CB 1.190 64.349 63.200 -0.068 0.000 1.130 240 S HN 0.614 nan 8.310 nan 0.000 0.470 241 L N 2.285 123.462 121.223 -0.076 0.000 2.371 241 L HA 0.467 4.807 4.340 0.001 0.000 0.272 241 L C 0.873 177.704 176.870 -0.066 0.000 1.124 241 L CA -0.231 54.563 54.840 -0.076 0.000 0.816 241 L CB 0.575 42.593 42.059 -0.068 0.000 1.129 241 L HN 0.769 nan 8.230 nan 0.000 0.448 242 I N -0.431 120.098 120.570 -0.067 0.000 4.082 242 I HA 0.579 4.750 4.170 0.001 0.000 0.337 242 I C 0.312 176.399 176.117 -0.050 0.000 1.352 242 I CA -0.145 61.121 61.300 -0.057 0.000 1.097 242 I CB 0.604 38.568 38.000 -0.059 0.000 1.048 242 I HN 0.497 nan 8.210 nan 0.000 0.393 243 A N 0.613 123.401 122.820 -0.053 0.000 2.583 243 A HA 0.691 5.012 4.320 0.001 0.000 0.298 243 A C -1.487 176.069 177.584 -0.047 0.000 1.055 243 A CA -0.399 51.611 52.037 -0.045 0.000 0.714 243 A CB 1.572 20.546 19.000 -0.044 0.000 1.277 243 A HN -0.048 nan 8.150 nan 0.000 0.406 244 V N 2.776 122.669 119.914 -0.035 0.000 2.443 244 V HA 0.616 4.737 4.120 0.001 0.000 0.293 244 V C -0.088 175.996 176.094 -0.016 0.000 1.021 244 V CA -0.364 61.918 62.300 -0.031 0.000 0.848 244 V CB 1.554 33.361 31.823 -0.026 0.000 0.998 244 V HN 0.941 nan 8.190 nan 0.000 0.424 245 R N 2.629 123.122 120.500 -0.010 0.000 2.854 245 R HA 0.634 4.975 4.340 0.001 0.000 0.271 245 R C -0.917 175.408 176.300 0.042 0.000 0.994 245 R CA -1.029 55.079 56.100 0.013 0.000 0.945 245 R CB 2.103 32.410 30.300 0.013 0.000 1.194 245 R HN 0.522 nan 8.270 nan 0.000 0.476 246 E N 1.289 121.524 120.200 0.058 0.000 2.349 246 E HA 0.162 4.512 4.350 0.001 0.000 0.265 246 E C -0.811 175.884 176.600 0.158 0.000 1.064 246 E CA -0.048 56.401 56.400 0.082 0.000 0.886 246 E CB 1.088 30.817 29.700 0.049 0.000 1.036 246 E HN 0.417 nan 8.360 nan 0.000 0.413 247 H N 0.147 119.236 119.070 0.033 0.000 2.996 247 H HA 0.309 4.866 4.556 0.001 0.000 0.368 247 H C -1.025 174.328 175.328 0.042 0.000 1.185 247 H CA -0.665 55.412 56.048 0.048 0.000 1.160 247 H CB 1.012 30.826 29.762 0.086 0.000 1.820 247 H HN 0.074 nan 8.280 nan 0.000 0.547 248 K N 1.675 121.841 120.400 -0.390 0.000 2.185 248 K HA 0.666 4.987 4.320 0.001 0.000 0.240 248 K C -0.437 176.013 176.600 -0.251 0.000 0.983 248 K CA -0.690 55.456 56.287 -0.235 0.000 0.873 248 K CB 1.736 34.129 32.500 -0.179 0.000 1.118 248 K HN 0.699 nan 8.250 nan 0.000 0.441 249 A N -0.015 122.732 122.820 -0.121 0.000 2.462 249 A HA 0.434 4.755 4.320 0.001 0.000 0.243 249 A C 1.179 178.685 177.584 -0.131 0.000 1.076 249 A CA 1.057 53.034 52.037 -0.100 0.000 0.773 249 A CB -0.605 18.358 19.000 -0.062 0.000 1.010 249 A HN 0.894 nan 8.150 nan 0.000 0.493 250 G N 1.130 109.846 108.800 -0.141 0.000 2.225 250 G HA2 -0.219 3.741 3.960 0.001 0.000 0.254 250 G HA3 -0.219 3.741 3.960 0.001 0.000 0.254 250 G C 0.088 174.910 174.900 -0.129 0.000 0.988 250 G CA 0.534 45.556 45.100 -0.131 0.000 0.625 250 G HN 0.877 nan 8.290 nan 0.000 0.527 251 E N 2.454 122.554 120.200 -0.167 0.000 2.289 251 E HA 0.380 4.731 4.350 0.001 0.000 0.278 251 E C -2.075 174.576 176.600 0.085 0.000 1.032 251 E CA -1.573 54.751 56.400 -0.126 0.000 0.854 251 E CB 1.589 31.050 29.700 -0.399 0.000 1.046 251 E HN 0.304 nan 8.360 nan 0.000 0.409 252 P HA 0.160 nan 4.420 nan 0.000 0.278 252 P C -0.700 176.768 177.300 0.279 0.000 1.258 252 P CA -0.377 62.819 63.100 0.159 0.000 0.811 252 P CB 1.115 32.866 31.700 0.086 0.000 1.063 253 V N 0.025 120.109 119.914 0.284 0.000 2.638 253 V HA 0.660 4.781 4.120 0.001 0.000 0.306 253 V C 0.505 176.652 176.094 0.089 0.000 1.052 253 V CA 0.316 62.721 62.300 0.176 0.000 0.885 253 V CB 0.850 32.772 31.823 0.165 0.000 0.999 253 V HN 1.147 nan 8.190 nan 0.000 0.424 254 G N 3.429 112.209 108.800 -0.034 0.000 2.782 254 G HA2 -0.196 3.764 3.960 0.001 0.000 0.228 254 G HA3 -0.196 3.764 3.960 0.001 0.000 0.228 254 G C -0.816 174.027 174.900 -0.095 0.000 1.372 254 G CA -0.588 44.432 45.100 -0.133 0.000 0.862 254 G HN 0.725 nan 8.290 nan 0.000 0.547 255 Y N 0.955 121.296 120.300 0.067 0.000 2.610 255 Y HA 0.326 4.877 4.550 0.001 0.000 0.332 255 Y C 1.917 177.859 175.900 0.069 0.000 1.201 255 Y CA 1.597 59.736 58.100 0.065 0.000 1.465 255 Y CB 0.748 39.248 38.460 0.067 0.000 1.283 255 Y HN 2.120 nan 8.280 nan 0.000 0.563 256 G N 1.443 110.380 108.800 0.229 0.000 2.184 256 G HA2 -0.200 3.761 3.960 0.001 0.000 0.264 256 G HA3 -0.200 3.761 3.960 0.001 0.000 0.264 256 G C 1.079 176.049 174.900 0.117 0.000 0.975 256 G CA 0.452 45.641 45.100 0.148 0.000 0.642 256 G HN 1.800 nan 8.290 nan 0.000 0.536 257 G N -1.087 107.783 108.800 0.116 0.000 2.321 257 G HA2 -0.201 3.760 3.960 0.001 0.000 0.287 257 G HA3 -0.201 3.760 3.960 0.001 0.000 0.287 257 G C 1.208 176.177 174.900 0.116 0.000 1.018 257 G CA 1.602 46.764 45.100 0.103 0.000 0.855 257 G HN 1.461 nan 8.290 nan 0.000 0.507 258 T N -1.782 112.859 114.554 0.145 0.000 2.760 258 T HA -0.125 4.226 4.350 0.001 0.000 0.269 258 T C 0.770 175.601 174.700 0.220 0.000 1.047 258 T CA 1.818 64.015 62.100 0.160 0.000 1.139 258 T CB 0.025 68.993 68.868 0.167 0.000 0.855 258 T HN 0.637 nan 8.240 nan 0.000 0.471 259 W N 0.740 122.061 121.300 0.035 0.000 2.739 259 W HA 0.545 5.205 4.660 0.001 0.000 0.331 259 W C -1.922 174.625 176.519 0.047 0.000 1.049 259 W CA -0.961 56.403 57.345 0.033 0.000 1.234 259 W CB 1.370 30.841 29.460 0.019 0.000 1.404 259 W HN -0.340 nan 8.180 nan 0.000 0.477 260 V N 4.982 124.466 119.914 -0.717 0.000 2.495 260 V HA 0.383 4.503 4.120 0.001 0.000 0.298 260 V C 0.016 175.373 176.094 -1.229 0.000 1.031 260 V CA -0.925 60.977 62.300 -0.663 0.000 0.871 260 V CB 1.465 33.087 31.823 -0.337 0.000 0.988 260 V HN 0.529 nan 8.190 nan 0.000 0.432 261 S N 2.384 117.544 115.700 -0.900 0.000 2.545 261 S HA 0.238 4.709 4.470 0.001 0.000 0.275 261 S C 0.790 175.212 174.600 -0.296 0.000 1.299 261 S CA -0.347 57.469 58.200 -0.640 0.000 1.048 261 S CB 0.657 63.880 63.200 0.039 0.000 0.938 261 S HN 0.827 nan 8.310 nan 0.000 0.496 262 E N 2.328 122.413 120.200 -0.191 0.000 2.463 262 E HA 0.116 4.467 4.350 0.001 0.000 0.193 262 E C -0.175 176.403 176.600 -0.037 0.000 1.041 262 E CA -0.064 56.273 56.400 -0.104 0.000 0.879 262 E CB 0.345 29.998 29.700 -0.079 0.000 0.997 262 E HN 0.587 nan 8.360 nan 0.000 0.478 263 R N -0.660 119.841 120.500 0.000 0.000 2.692 263 R HA 0.319 4.659 4.340 0.001 0.000 0.269 263 R C -1.546 174.788 176.300 0.057 0.000 1.030 263 R CA -0.920 55.197 56.100 0.028 0.000 0.882 263 R CB 0.164 30.493 30.300 0.048 0.000 1.250 263 R HN -0.298 nan 8.270 nan 0.000 0.465 264 D N 0.534 120.956 120.400 0.037 0.000 2.425 264 D HA 0.389 5.030 4.640 0.001 0.000 0.247 264 D C -0.329 176.024 176.300 0.088 0.000 1.147 264 D CA 0.689 54.717 54.000 0.046 0.000 0.879 264 D CB 1.411 42.224 40.800 0.021 0.000 1.179 264 D HN 0.562 nan 8.370 nan 0.000 0.456 265 T N 1.382 116.018 114.554 0.136 0.000 2.671 265 T HA 0.534 4.884 4.350 0.001 0.000 0.300 265 T C -1.257 173.521 174.700 0.130 0.000 1.238 265 T CA -0.739 61.441 62.100 0.134 0.000 1.020 265 T CB 0.993 69.969 68.868 0.179 0.000 1.503 265 T HN 0.256 nan 8.240 nan 0.000 0.497 266 R N 1.188 121.738 120.500 0.083 0.000 2.534 266 R HA 0.685 5.026 4.340 0.001 0.000 0.301 266 R C -0.932 175.374 176.300 0.009 0.000 0.961 266 R CA -0.708 55.422 56.100 0.051 0.000 0.871 266 R CB 1.552 31.867 30.300 0.025 0.000 1.170 266 R HN 0.436 nan 8.270 nan 0.000 0.446 267 L N 1.118 122.329 121.223 -0.021 0.000 2.331 267 L HA 0.652 4.993 4.340 0.001 0.000 0.275 267 L C 0.625 177.442 176.870 -0.087 0.000 1.022 267 L CA -0.896 53.887 54.840 -0.095 0.000 0.812 267 L CB 1.983 43.941 42.059 -0.168 0.000 1.257 267 L HN 0.698 nan 8.230 nan 0.000 0.435 268 G N 1.083 109.816 108.800 -0.112 0.000 2.452 268 G HA2 0.597 4.557 3.960 0.001 0.000 0.324 268 G HA3 0.597 4.557 3.960 0.001 0.000 0.324 268 G C -1.170 173.659 174.900 -0.119 0.000 1.214 268 G CA -0.361 44.680 45.100 -0.099 0.000 0.947 268 G HN 0.276 nan 8.290 nan 0.000 0.478 269 V N 2.309 122.161 119.914 -0.104 0.000 2.357 269 V HA 0.357 4.477 4.120 0.001 0.000 0.284 269 V C 0.049 176.076 176.094 -0.112 0.000 1.018 269 V CA -0.664 61.569 62.300 -0.112 0.000 0.841 269 V CB 1.335 33.101 31.823 -0.095 0.000 0.991 269 V HN 0.551 nan 8.190 nan 0.000 0.437 270 V N 3.688 123.521 119.914 -0.135 0.000 2.481 270 V HA 0.526 4.647 4.120 0.001 0.000 0.286 270 V C 0.869 176.880 176.094 -0.139 0.000 1.042 270 V CA -0.482 61.732 62.300 -0.143 0.000 0.928 270 V CB 1.666 33.378 31.823 -0.185 0.000 0.986 270 V HN 0.963 nan 8.190 nan 0.000 0.462 271 A N 5.851 128.596 122.820 -0.125 0.000 3.037 271 A HA 0.626 4.946 4.320 0.001 0.000 0.272 271 A C -0.151 177.352 177.584 -0.134 0.000 1.723 271 A CA 0.116 52.085 52.037 -0.114 0.000 1.413 271 A CB -0.833 18.111 19.000 -0.094 0.000 1.112 271 A HN 0.829 nan 8.150 nan 0.000 0.606 272 M N 0.845 120.351 119.600 -0.157 0.000 2.414 272 M HA 0.644 5.124 4.480 0.001 0.000 0.287 272 M C -0.442 175.758 176.300 -0.167 0.000 1.181 272 M CA 0.192 55.388 55.300 -0.174 0.000 0.933 272 M CB 1.650 34.097 32.600 -0.254 0.000 1.732 272 M HN 0.646 nan 8.290 nan 0.000 0.486 273 G N 1.897 110.632 108.800 -0.109 0.000 2.619 273 G HA2 0.371 4.332 3.960 0.001 0.000 0.305 273 G HA3 0.371 4.332 3.960 0.001 0.000 0.305 273 G C -0.780 174.133 174.900 0.022 0.000 1.330 273 G CA -0.059 44.982 45.100 -0.099 0.000 0.789 273 G HN 1.004 nan 8.290 nan 0.000 0.487 274 Y N -0.928 119.442 120.300 0.117 0.000 2.571 274 Y HA 0.266 4.817 4.550 0.001 0.000 0.294 274 Y C 2.078 178.016 175.900 0.065 0.000 1.141 274 Y CA 0.727 58.892 58.100 0.109 0.000 1.308 274 Y CB -0.167 38.347 38.460 0.090 0.000 1.002 274 Y HN 0.461 nan 8.280 nan 0.000 0.551 275 G N 0.264 109.000 108.800 -0.108 0.000 2.679 275 G HA2 -0.111 3.849 3.960 0.001 0.000 0.212 275 G HA3 -0.111 3.849 3.960 0.001 0.000 0.212 275 G C 1.039 175.945 174.900 0.009 0.000 1.137 275 G CA 0.766 45.849 45.100 -0.029 0.000 0.787 275 G HN 0.448 nan 8.290 nan 0.000 0.534 276 D N -0.702 119.710 120.400 0.020 0.000 2.423 276 D HA 0.172 4.813 4.640 0.001 0.000 0.212 276 D C 1.877 178.210 176.300 0.056 0.000 1.060 276 D CA 0.941 54.950 54.000 0.016 0.000 0.872 276 D CB 0.970 41.760 40.800 -0.018 0.000 1.012 276 D HN 0.379 nan 8.370 nan 0.000 0.503 277 G N 0.711 109.582 108.800 0.119 0.000 2.260 277 G HA2 -0.225 3.736 3.960 0.001 0.000 0.179 277 G HA3 -0.225 3.736 3.960 0.001 0.000 0.179 277 G C -0.089 174.922 174.900 0.185 0.000 1.002 277 G CA -0.528 44.653 45.100 0.136 0.000 0.677 277 G HN 0.275 nan 8.290 nan 0.000 0.486 278 Y N 4.310 124.675 120.300 0.107 0.000 2.442 278 Y HA 0.449 5.000 4.550 0.001 0.000 0.330 278 Y C -1.556 174.458 175.900 0.191 0.000 1.129 278 Y CA -1.292 56.896 58.100 0.148 0.000 1.365 278 Y CB 0.818 39.316 38.460 0.063 0.000 1.233 278 Y HN 0.082 nan 8.280 nan 0.000 0.529 279 P HA -0.062 nan 4.420 nan 0.000 0.262 279 P C -0.020 177.361 177.300 0.135 0.000 1.199 279 P CA 0.308 63.381 63.100 -0.044 0.000 0.763 279 P CB 0.733 32.331 31.700 -0.170 0.000 0.790 280 R N 3.986 124.567 120.500 0.135 0.000 2.189 280 R HA -0.079 4.261 4.340 0.001 0.000 0.223 280 R C 1.886 178.245 176.300 0.098 0.000 1.092 280 R CA 1.303 57.496 56.100 0.155 0.000 0.989 280 R CB -0.474 29.770 30.300 -0.094 0.000 0.876 280 R HN 0.496 nan 8.270 nan 0.000 0.457 281 A N 0.765 123.611 122.820 0.043 0.000 2.216 281 A HA 0.173 4.494 4.320 0.001 0.000 0.214 281 A C 0.953 178.572 177.584 0.059 0.000 1.160 281 A CA 0.684 52.740 52.037 0.032 0.000 0.725 281 A CB -0.334 18.666 19.000 -0.001 0.000 0.784 281 A HN 0.420 nan 8.150 nan 0.000 0.472 282 A N 1.907 124.787 122.820 0.100 0.000 2.537 282 A HA 0.445 4.766 4.320 0.001 0.000 0.260 282 A C -1.848 175.807 177.584 0.119 0.000 1.082 282 A CA -0.776 51.341 52.037 0.134 0.000 0.765 282 A CB -0.287 18.889 19.000 0.293 0.000 1.019 282 A HN 0.392 nan 8.150 nan 0.000 0.507 283 P HA 0.201 nan 4.420 nan 0.000 0.276 283 P C -0.188 177.148 177.300 0.060 0.000 1.252 283 P CA -0.451 62.694 63.100 0.076 0.000 0.802 283 P CB 0.776 32.516 31.700 0.066 0.000 1.035 284 S N -0.287 115.444 115.700 0.053 0.000 2.549 284 S HA 0.358 4.829 4.470 0.001 0.000 0.286 284 S C 1.465 176.071 174.600 0.011 0.000 1.314 284 S CA 1.194 59.388 58.200 -0.010 0.000 1.062 284 S CB -0.394 62.831 63.200 0.042 0.000 0.865 284 S HN 0.937 nan 8.310 nan 0.000 0.498 285 G N 2.423 111.200 108.800 -0.038 0.000 2.259 285 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 285 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 285 G C 0.249 175.158 174.900 0.015 0.000 1.001 285 G CA -0.058 45.043 45.100 0.002 0.000 0.627 285 G HN 0.747 nan 8.290 nan 0.000 0.501 286 T N 5.029 119.602 114.554 0.031 0.000 2.908 286 T HA 0.438 4.789 4.350 0.001 0.000 0.301 286 T C -1.794 172.938 174.700 0.054 0.000 1.019 286 T CA 0.437 62.578 62.100 0.067 0.000 1.152 286 T CB 1.519 70.463 68.868 0.125 0.000 0.966 286 T HN 0.351 nan 8.240 nan 0.000 0.540 287 P HA 0.387 nan 4.420 nan 0.000 0.279 287 P C -0.870 176.472 177.300 0.070 0.000 1.239 287 P CA -0.393 62.737 63.100 0.052 0.000 0.789 287 P CB 1.184 32.916 31.700 0.054 0.000 0.933 288 V N 3.933 123.861 119.914 0.024 0.000 2.971 288 V HA 0.491 4.612 4.120 0.001 0.000 0.309 288 V C -1.585 174.503 176.094 -0.010 0.000 1.130 288 V CA -1.128 61.176 62.300 0.006 0.000 0.964 288 V CB 2.125 33.911 31.823 -0.062 0.000 1.029 288 V HN 0.297 nan 8.190 nan 0.000 0.427 289 L N 5.461 126.678 121.223 -0.010 0.000 2.272 289 L HA 0.658 4.999 4.340 0.001 0.000 0.289 289 L C -0.767 176.081 176.870 -0.036 0.000 1.032 289 L CA -0.811 54.020 54.840 -0.015 0.000 0.810 289 L CB 1.712 43.772 42.059 0.001 0.000 1.205 289 L HN 0.507 nan 8.230 nan 0.000 0.422 290 V N 3.683 123.574 119.914 -0.038 0.000 2.378 290 V HA 0.284 4.404 4.120 0.001 0.000 0.288 290 V C 0.268 176.342 176.094 -0.033 0.000 1.016 290 V CA -0.664 61.609 62.300 -0.046 0.000 0.840 290 V CB 1.258 33.049 31.823 -0.053 0.000 0.994 290 V HN 0.881 nan 8.190 nan 0.000 0.431 291 N N 4.217 122.898 118.700 -0.032 0.000 2.721 291 N HA -0.224 4.517 4.740 0.001 0.000 0.249 291 N C 1.246 176.745 175.510 -0.018 0.000 1.072 291 N CA 1.383 54.418 53.050 -0.025 0.000 0.710 291 N CB -0.927 37.546 38.487 -0.023 0.000 0.993 291 N HN 1.486 nan 8.380 nan 0.000 0.547 292 G N -0.506 108.284 108.800 -0.017 0.000 2.212 292 G HA2 -0.383 3.577 3.960 0.001 0.000 0.266 292 G HA3 -0.383 3.577 3.960 0.001 0.000 0.266 292 G C 0.078 174.975 174.900 -0.005 0.000 0.978 292 G CA 0.995 46.090 45.100 -0.009 0.000 0.632 292 G HN 0.879 nan 8.290 nan 0.000 0.537 293 R N 0.282 120.776 120.500 -0.009 0.000 2.589 293 R HA 0.712 5.053 4.340 0.001 0.000 0.293 293 R C -0.204 176.092 176.300 -0.008 0.000 0.963 293 R CA -0.724 55.372 56.100 -0.006 0.000 0.905 293 R CB 1.585 31.881 30.300 -0.007 0.000 1.144 293 R HN 0.244 nan 8.270 nan 0.000 0.459 294 E N 2.673 122.872 120.200 -0.001 0.000 2.324 294 E HA 0.192 4.543 4.350 0.001 0.000 0.271 294 E C -0.670 175.923 176.600 -0.011 0.000 1.028 294 E CA -0.619 55.781 56.400 -0.001 0.000 0.890 294 E CB 0.987 30.693 29.700 0.010 0.000 1.004 294 E HN 0.490 nan 8.360 nan 0.000 0.431 295 V N 2.178 122.077 119.914 -0.024 0.000 2.962 295 V HA 0.682 4.802 4.120 0.001 0.000 0.313 295 V C -2.623 173.437 176.094 -0.057 0.000 1.099 295 V CA -2.342 59.933 62.300 -0.043 0.000 0.971 295 V CB 1.599 33.387 31.823 -0.060 0.000 1.028 295 V HN 0.640 nan 8.190 nan 0.000 0.430 296 P HA 0.515 nan 4.420 nan 0.000 0.286 296 P C -0.461 176.732 177.300 -0.179 0.000 1.261 296 P CA -0.502 62.538 63.100 -0.100 0.000 0.821 296 P CB 1.736 33.381 31.700 -0.091 0.000 1.013 297 I N 2.142 122.620 120.570 -0.153 0.000 2.529 297 I HA 0.133 4.304 4.170 0.001 0.000 0.284 297 I C 0.520 176.440 176.117 -0.329 0.000 1.082 297 I CA -0.329 60.855 61.300 -0.194 0.000 1.406 297 I CB 1.059 39.006 38.000 -0.087 0.000 1.405 297 I HN 0.163 nan 8.210 nan 0.000 0.548 298 V N 3.099 122.733 119.914 -0.466 0.000 2.483 298 V HA 0.987 5.108 4.120 0.001 0.000 0.297 298 V C -0.008 175.855 176.094 -0.384 0.000 1.027 298 V CA -0.223 61.600 62.300 -0.795 0.000 0.855 298 V CB 0.709 31.507 31.823 -1.708 0.000 0.995 298 V HN 1.138 nan 8.190 nan 0.000 0.424 299 G N 3.980 112.704 108.800 -0.127 0.000 2.712 299 G HA2 -0.121 3.840 3.960 0.001 0.000 0.683 299 G HA3 -0.121 3.840 3.960 0.001 0.000 0.683 299 G C -0.408 174.521 174.900 0.048 0.000 1.320 299 G CA -0.484 44.650 45.100 0.056 0.000 0.847 299 G HN 1.117 nan 8.290 nan 0.000 0.553 300 R N -1.003 119.561 120.500 0.106 0.000 2.679 300 R HA 0.350 4.691 4.340 0.001 0.000 0.268 300 R C 0.586 176.972 176.300 0.143 0.000 1.044 300 R CA -0.364 55.825 56.100 0.148 0.000 1.105 300 R CB 0.635 31.072 30.300 0.228 0.000 0.989 300 R HN 0.412 nan 8.270 nan 0.000 0.447 301 V N 2.959 122.982 119.914 0.181 0.000 2.508 301 V HA 0.220 4.341 4.120 0.001 0.000 0.281 301 V C 0.647 176.914 176.094 0.289 0.000 1.041 301 V CA 0.062 62.478 62.300 0.194 0.000 1.016 301 V CB 1.022 33.017 31.823 0.286 0.000 0.984 301 V HN 0.922 nan 8.190 nan 0.000 0.478 302 A N 4.863 127.781 122.820 0.163 0.000 2.326 302 A HA 0.595 4.916 4.320 0.001 0.000 0.303 302 A C 1.131 178.499 177.584 -0.359 0.000 1.164 302 A CA -0.478 51.646 52.037 0.145 0.000 0.929 302 A CB 0.734 19.834 19.000 0.166 0.000 1.363 302 A HN 0.854 nan 8.150 nan 0.000 0.498 303 M N -0.751 118.456 119.600 -0.654 0.000 2.117 303 M HA -0.130 4.351 4.480 0.001 0.000 0.262 303 M C 0.178 176.169 176.300 -0.515 0.000 1.065 303 M CA 2.321 56.956 55.300 -1.108 0.000 1.114 303 M CB -0.097 32.166 32.600 -0.561 0.000 1.361 303 M HN 0.746 nan 8.290 nan 0.000 0.408 304 D N -1.181 119.059 120.400 -0.268 0.000 2.498 304 D HA 0.235 4.876 4.640 0.001 0.000 0.223 304 D C 0.218 176.436 176.300 -0.137 0.000 1.125 304 D CA 0.323 54.222 54.000 -0.169 0.000 0.835 304 D CB 0.758 41.490 40.800 -0.113 0.000 1.086 304 D HN 0.370 nan 8.370 nan 0.000 0.510 305 M N 0.675 120.198 119.600 -0.129 0.000 2.619 305 M HA 0.522 5.003 4.480 0.001 0.000 0.297 305 M C -1.192 175.036 176.300 -0.120 0.000 1.229 305 M CA -0.638 54.590 55.300 -0.119 0.000 0.860 305 M CB 3.459 35.999 32.600 -0.101 0.000 1.741 305 M HN -0.310 nan 8.290 nan 0.000 0.462 306 I N 0.543 121.025 120.570 -0.147 0.000 2.607 306 I HA 0.390 4.561 4.170 0.001 0.000 0.290 306 I C -1.283 174.733 176.117 -0.168 0.000 1.129 306 I CA -0.624 60.579 61.300 -0.161 0.000 1.042 306 I CB 2.296 40.148 38.000 -0.246 0.000 1.242 306 I HN 0.682 nan 8.210 nan 0.000 0.421 307 C N 5.791 124.988 119.300 -0.172 0.000 2.341 307 C HA 0.766 5.226 4.460 0.001 0.000 0.338 307 C C 0.198 175.042 174.990 -0.244 0.000 1.257 307 C CA -0.552 58.346 59.018 -0.200 0.000 1.883 307 C CB 1.064 28.677 27.740 -0.212 0.000 2.334 307 C HN 0.533 nan 8.230 nan 0.000 0.524 308 V N -0.005 119.768 119.914 -0.236 0.000 3.001 308 V HA 0.659 4.780 4.120 0.001 0.000 0.314 308 V C -0.992 174.951 176.094 -0.251 0.000 1.099 308 V CA -0.481 61.672 62.300 -0.245 0.000 0.989 308 V CB 1.975 33.693 31.823 -0.174 0.000 1.040 308 V HN 0.727 nan 8.190 nan 0.000 0.434 309 D N 1.575 121.820 120.400 -0.259 0.000 2.317 309 D HA 0.482 5.122 4.640 0.001 0.000 0.234 309 D C 0.568 176.813 176.300 -0.092 0.000 1.112 309 D CA -0.171 53.717 54.000 -0.187 0.000 0.840 309 D CB 1.592 42.277 40.800 -0.192 0.000 1.078 309 D HN 0.632 nan 8.370 nan 0.000 0.486 310 L N 2.553 123.742 121.223 -0.057 0.000 2.408 310 L HA 0.375 4.715 4.340 0.001 0.000 0.215 310 L C 1.255 178.122 176.870 -0.005 0.000 1.081 310 L CA 0.291 55.111 54.840 -0.033 0.000 0.840 310 L CB -0.135 41.904 42.059 -0.034 0.000 1.002 310 L HN 0.632 nan 8.230 nan 0.000 0.468 311 G N -0.143 108.667 108.800 0.017 0.000 2.592 311 G HA2 -0.096 3.864 3.960 0.001 0.000 0.685 311 G HA3 -0.096 3.864 3.960 0.001 0.000 0.685 311 G C -2.434 172.488 174.900 0.037 0.000 1.278 311 G CA -0.429 44.691 45.100 0.033 0.000 0.822 311 G HN -0.158 nan 8.290 nan 0.000 0.652 312 P HA -0.130 nan 4.420 nan 0.000 0.218 312 P C 0.883 178.200 177.300 0.028 0.000 1.146 312 P CA 1.551 64.676 63.100 0.042 0.000 0.813 312 P CB 0.337 32.061 31.700 0.040 0.000 0.778 313 Q N -1.996 117.816 119.800 0.020 0.000 2.115 313 Q HA 0.450 4.791 4.340 0.001 0.000 0.249 313 Q C 1.529 177.534 176.000 0.008 0.000 0.830 313 Q CA -0.098 55.712 55.803 0.013 0.000 1.104 313 Q CB -0.344 28.401 28.738 0.012 0.000 1.207 313 Q HN 0.011 nan 8.270 nan 0.000 0.464 314 A N 0.831 123.655 122.820 0.007 0.000 1.929 314 A HA -0.370 3.951 4.320 0.001 0.000 0.221 314 A C 1.114 178.695 177.584 -0.004 0.000 1.211 314 A CA 2.296 54.333 52.037 0.000 0.000 0.657 314 A CB -0.240 18.758 19.000 -0.004 0.000 0.827 314 A HN 0.622 nan 8.150 nan 0.000 0.462 315 Q N -2.516 117.282 119.800 -0.004 0.000 2.311 315 Q HA -0.168 4.173 4.340 0.001 0.000 0.178 315 Q C -0.866 175.127 176.000 -0.012 0.000 0.596 315 Q CA 1.047 56.846 55.803 -0.007 0.000 1.377 315 Q CB -1.748 26.987 28.738 -0.006 0.000 1.372 315 Q HN 0.839 nan 8.270 nan 0.000 0.896 316 D N 1.590 121.980 120.400 -0.016 0.000 2.372 316 D HA 0.179 4.820 4.640 0.001 0.000 0.243 316 D C 0.371 176.657 176.300 -0.023 0.000 1.121 316 D CA 0.617 54.603 54.000 -0.022 0.000 0.898 316 D CB 0.727 41.510 40.800 -0.029 0.000 1.202 316 D HN 0.029 nan 8.370 nan 0.000 0.428 317 K N 0.203 120.588 120.400 -0.025 0.000 2.395 317 K HA 0.563 4.884 4.320 0.001 0.000 0.247 317 K C -0.643 175.938 176.600 -0.031 0.000 0.973 317 K CA -0.957 55.315 56.287 -0.025 0.000 0.828 317 K CB 2.124 34.612 32.500 -0.020 0.000 1.272 317 K HN 0.420 nan 8.250 nan 0.000 0.439 318 A N 0.056 122.857 122.820 -0.031 0.000 2.531 318 A HA 0.418 4.739 4.320 0.001 0.000 0.236 318 A C 1.151 178.714 177.584 -0.035 0.000 1.062 318 A CA 1.368 53.383 52.037 -0.036 0.000 0.760 318 A CB -0.658 18.322 19.000 -0.033 0.000 0.995 318 A HN 0.971 nan 8.150 nan 0.000 0.501 319 G N 1.654 110.430 108.800 -0.040 0.000 2.232 319 G HA2 -0.176 3.784 3.960 0.001 0.000 0.226 319 G HA3 -0.176 3.784 3.960 0.001 0.000 0.226 319 G C -0.038 174.838 174.900 -0.040 0.000 0.996 319 G CA 0.245 45.322 45.100 -0.038 0.000 0.626 319 G HN 0.813 nan 8.290 nan 0.000 0.509 320 D N 2.805 123.180 120.400 -0.041 0.000 2.372 320 D HA 0.425 5.065 4.640 0.001 0.000 0.243 320 D C -1.764 174.507 176.300 -0.049 0.000 1.121 320 D CA -0.862 53.114 54.000 -0.040 0.000 0.898 320 D CB 1.024 41.801 40.800 -0.038 0.000 1.202 320 D HN 0.239 nan 8.370 nan 0.000 0.428 321 P HA 0.043 nan 4.420 nan 0.000 0.271 321 P C -0.675 176.589 177.300 -0.060 0.000 1.216 321 P CA -0.165 62.904 63.100 -0.053 0.000 0.771 321 P CB 0.793 32.467 31.700 -0.043 0.000 0.864 322 V N 5.161 125.029 119.914 -0.076 0.000 2.656 322 V HA 0.414 4.535 4.120 0.001 0.000 0.307 322 V C 0.350 176.386 176.094 -0.095 0.000 1.051 322 V CA -0.642 61.606 62.300 -0.087 0.000 0.893 322 V CB 2.091 33.847 31.823 -0.112 0.000 0.999 322 V HN 0.401 nan 8.190 nan 0.000 0.426 323 I N 5.157 125.681 120.570 -0.077 0.000 2.382 323 I HA 0.256 4.427 4.170 0.001 0.000 0.285 323 I C 0.491 176.575 176.117 -0.054 0.000 1.007 323 I CA -0.505 60.753 61.300 -0.071 0.000 1.142 323 I CB 1.827 39.812 38.000 -0.025 0.000 1.289 323 I HN 0.454 nan 8.210 nan 0.000 0.453 324 L N 5.600 126.751 121.223 -0.120 0.000 2.131 324 L HA 0.046 4.387 4.340 0.001 0.000 0.206 324 L C -0.041 176.963 176.870 0.223 0.000 1.087 324 L CA 1.430 56.249 54.840 -0.034 0.000 0.767 324 L CB -0.860 41.073 42.059 -0.210 0.000 0.917 324 L HN 0.789 nan 8.230 nan 0.000 0.441 325 W N -2.722 118.617 121.300 0.065 0.000 3.700 325 W HA 0.541 5.202 4.660 0.001 0.000 0.279 325 W C -0.326 176.209 176.519 0.027 0.000 1.270 325 W CA -0.500 56.875 57.345 0.050 0.000 1.216 325 W CB -0.016 29.478 29.460 0.057 0.000 1.292 325 W HN 0.103 nan 8.180 nan 0.000 0.557 326 G N 0.600 109.588 108.800 0.314 0.000 2.553 326 G HA2 0.080 4.041 3.960 0.001 0.000 0.106 326 G HA3 0.080 4.041 3.960 0.001 0.000 0.106 326 G C -1.126 173.850 174.900 0.127 0.000 1.126 326 G CA -0.424 44.797 45.100 0.201 0.000 1.075 326 G HN 0.877 nan 8.290 nan 0.000 0.472 327 E N 1.337 121.583 120.200 0.077 0.000 2.406 327 E HA 0.394 4.745 4.350 0.001 0.000 0.258 327 E C 1.220 177.849 176.600 0.048 0.000 1.043 327 E CA 1.147 57.578 56.400 0.052 0.000 0.929 327 E CB -0.271 29.448 29.700 0.031 0.000 0.969 327 E HN 2.050 nan 8.360 nan 0.000 0.462 328 G N 3.759 112.587 108.800 0.046 0.000 2.175 328 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 328 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 328 G C -0.186 174.746 174.900 0.054 0.000 0.982 328 G CA 0.173 45.297 45.100 0.040 0.000 0.641 328 G HN 0.555 nan 8.290 nan 0.000 0.527 329 L N 1.086 122.357 121.223 0.081 0.000 2.564 329 L HA 0.554 4.894 4.340 0.001 0.000 0.259 329 L C -2.525 174.427 176.870 0.136 0.000 1.101 329 L CA -1.824 53.079 54.840 0.105 0.000 0.900 329 L CB 1.432 43.568 42.059 0.127 0.000 1.110 329 L HN -0.109 nan 8.230 nan 0.000 0.468 330 P HA 0.050 nan 4.420 nan 0.000 0.266 330 P C 1.038 178.336 177.300 -0.004 0.000 1.195 330 P CA 0.106 63.237 63.100 0.052 0.000 0.768 330 P CB 1.161 32.877 31.700 0.027 0.000 0.838 331 V N 2.446 122.279 119.914 -0.134 0.000 2.594 331 V HA -0.206 3.915 4.120 0.001 0.000 0.253 331 V C 0.880 176.808 176.094 -0.278 0.000 1.069 331 V CA 1.925 63.959 62.300 -0.443 0.000 1.082 331 V CB -0.745 30.546 31.823 -0.886 0.000 0.680 331 V HN 0.576 nan 8.190 nan 0.000 0.469 338 T N -1.976 112.585 114.554 0.011 0.000 3.065 338 T HA 0.236 4.587 4.350 0.001 0.000 0.252 338 T C 0.776 175.473 174.700 -0.005 0.000 1.099 338 T CA 0.670 62.774 62.100 0.006 0.000 1.063 338 T CB 0.235 69.093 68.868 -0.017 0.000 0.948 338 T HN 0.421 nan 8.240 nan 0.000 0.506 339 K N 0.089 120.483 120.400 -0.009 0.000 3.230 339 K HA -0.105 4.216 4.320 0.001 0.000 0.285 339 K C -0.716 175.873 176.600 -0.019 0.000 1.196 339 K CA 0.202 56.484 56.287 -0.008 0.000 0.838 339 K CB -2.291 30.209 32.500 -0.000 0.000 1.262 339 K HN 0.380 nan 8.250 nan 0.000 0.492 340 V N 1.152 121.044 119.914 -0.036 0.000 2.435 340 V HA 0.215 4.336 4.120 0.001 0.000 0.290 340 V C 0.675 176.743 176.094 -0.044 0.000 1.030 340 V CA -0.595 61.677 62.300 -0.047 0.000 0.881 340 V CB 1.793 33.571 31.823 -0.075 0.000 0.983 340 V HN 0.309 nan 8.190 nan 0.000 0.445 341 S N 3.613 119.303 115.700 -0.017 0.000 2.549 341 S HA 0.242 4.712 4.470 0.001 0.000 0.286 341 S C 1.482 176.089 174.600 0.012 0.000 1.314 341 S CA 0.127 58.345 58.200 0.030 0.000 1.062 341 S CB 1.103 64.343 63.200 0.066 0.000 0.865 341 S HN 1.039 nan 8.310 nan 0.000 0.498 342 A N 5.028 127.854 122.820 0.010 0.000 1.978 342 A HA -0.054 4.267 4.320 0.001 0.000 0.220 342 A C 1.615 179.164 177.584 -0.059 0.000 1.170 342 A CA 1.540 53.515 52.037 -0.104 0.000 0.636 342 A CB -0.953 17.973 19.000 -0.124 0.000 0.810 342 A HN 0.965 nan 8.150 nan 0.000 0.448 343 Y N -0.390 119.882 120.300 -0.047 0.000 2.128 343 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 343 Y C 2.521 178.364 175.900 -0.095 0.000 1.154 343 Y CA 1.952 60.030 58.100 -0.037 0.000 1.149 343 Y CB -0.276 38.160 38.460 -0.039 0.000 0.976 343 Y HN 0.514 nan 8.280 nan 0.000 0.505 344 E N 0.143 120.393 120.200 0.082 0.000 2.107 344 E HA -0.160 4.191 4.350 0.001 0.000 0.191 344 E C 2.099 178.684 176.600 -0.025 0.000 0.982 344 E CA 0.756 57.158 56.400 0.003 0.000 0.809 344 E CB -0.234 29.459 29.700 -0.012 0.000 0.756 344 E HN 0.426 nan 8.360 nan 0.000 0.459 345 L N 1.258 122.429 121.223 -0.087 0.000 1.989 345 L HA -0.225 4.116 4.340 0.001 0.000 0.211 345 L C 2.758 179.609 176.870 -0.032 0.000 1.071 345 L CA 1.694 56.438 54.840 -0.160 0.000 0.749 345 L CB -0.663 41.103 42.059 -0.488 0.000 0.890 345 L HN 0.395 nan 8.230 nan 0.000 0.431 346 I N -4.117 116.405 120.570 -0.080 0.000 2.617 346 I HA -0.126 4.045 4.170 0.001 0.000 0.256 346 I C 2.089 178.238 176.117 0.053 0.000 1.167 346 I CA 1.264 62.601 61.300 0.061 0.000 1.469 346 I CB -0.550 37.471 38.000 0.036 0.000 1.098 346 I HN 0.087 nan 8.210 nan 0.000 0.436 347 T N 0.568 115.130 114.554 0.013 0.000 2.939 347 T HA 0.019 4.369 4.350 0.001 0.000 0.254 347 T C 1.456 176.155 174.700 -0.000 0.000 1.041 347 T CA 0.442 62.530 62.100 -0.020 0.000 1.142 347 T CB -0.171 68.630 68.868 -0.112 0.000 0.874 347 T HN 0.259 nan 8.240 nan 0.000 0.452 348 R N 1.789 122.297 120.500 0.013 0.000 4.792 348 R HA 0.291 4.631 4.340 0.001 0.000 0.205 348 R C -0.834 175.498 176.300 0.053 0.000 1.875 348 R CA -0.087 56.026 56.100 0.022 0.000 1.588 348 R CB -0.973 29.333 30.300 0.011 0.000 1.401 348 R HN 0.319 nan 8.270 nan 0.000 0.834 349 L N 0.764 122.017 121.223 0.051 0.000 2.344 349 L HA 0.449 4.790 4.340 0.001 0.000 0.272 349 L C 0.864 177.755 176.870 0.036 0.000 1.035 349 L CA -0.947 53.926 54.840 0.055 0.000 0.807 349 L CB 1.888 43.972 42.059 0.043 0.000 1.237 349 L HN 0.350 nan 8.230 nan 0.000 0.442 350 T N -2.844 111.731 114.554 0.035 0.000 2.849 350 T HA 0.144 4.494 4.350 0.001 0.000 0.276 350 T C 1.052 175.760 174.700 0.014 0.000 0.971 350 T CA -0.105 62.012 62.100 0.028 0.000 0.949 350 T CB 1.332 70.221 68.868 0.034 0.000 1.093 350 T HN 0.658 nan 8.240 nan 0.000 0.545 351 S N -0.883 114.825 115.700 0.014 0.000 2.607 351 S HA -0.010 4.461 4.470 0.001 0.000 0.224 351 S C 1.834 176.434 174.600 0.001 0.000 0.969 351 S CA -0.006 58.200 58.200 0.010 0.000 0.927 351 S CB -0.566 62.642 63.200 0.014 0.000 0.772 351 S HN 0.761 nan 8.310 nan 0.000 0.533 352 R N 1.203 121.702 120.500 -0.003 0.000 2.148 352 R HA 0.084 4.425 4.340 0.001 0.000 0.223 352 R C -0.201 176.083 176.300 -0.026 0.000 1.088 352 R CA 0.471 56.563 56.100 -0.014 0.000 0.985 352 R CB -0.205 30.085 30.300 -0.017 0.000 0.880 352 R HN 0.344 nan 8.270 nan 0.000 0.451 353 V N 2.292 122.189 119.914 -0.030 0.000 2.508 353 V HA 0.199 4.319 4.120 0.001 0.000 0.281 353 V C 0.488 176.555 176.094 -0.044 0.000 1.041 353 V CA -0.338 61.932 62.300 -0.050 0.000 1.016 353 V CB 0.969 32.754 31.823 -0.063 0.000 0.984 353 V HN 0.298 nan 8.190 nan 0.000 0.478 354 A N 7.499 130.287 122.820 -0.052 0.000 2.388 354 A HA 0.661 4.982 4.320 0.001 0.000 0.257 354 A C -0.012 177.536 177.584 -0.061 0.000 1.095 354 A CA -0.416 51.596 52.037 -0.041 0.000 0.791 354 A CB 0.231 19.207 19.000 -0.040 0.000 1.029 354 A HN 0.717 nan 8.150 nan 0.000 0.489 355 M N 2.079 121.658 119.600 -0.036 0.000 2.238 355 M HA 0.418 4.899 4.480 0.001 0.000 0.350 355 M C -0.173 176.066 176.300 -0.102 0.000 1.138 355 M CA -0.016 55.231 55.300 -0.087 0.000 1.040 355 M CB 1.052 33.667 32.600 0.025 0.000 1.639 355 M HN 0.778 nan 8.290 nan 0.000 0.451 356 K N 2.785 123.021 120.400 -0.273 0.000 2.427 356 K HA 0.549 4.869 4.320 0.001 0.000 0.252 356 K C -2.091 174.267 176.600 -0.404 0.000 0.931 356 K CA -0.447 55.730 56.287 -0.183 0.000 0.793 356 K CB 1.922 34.360 32.500 -0.103 0.000 1.211 356 K HN 0.550 nan 8.250 nan 0.000 0.426 357 Y N 2.589 122.904 120.300 0.024 0.000 2.341 357 Y HA 0.343 4.893 4.550 0.001 0.000 0.338 357 Y C -0.001 175.917 175.900 0.030 0.000 0.965 357 Y CA -0.872 57.249 58.100 0.036 0.000 1.108 357 Y CB 1.955 40.438 38.460 0.039 0.000 1.180 357 Y HN 0.288 nan 8.280 nan 0.000 0.458 358 V N -0.634 119.357 119.914 0.129 0.000 2.881 358 V HA 0.732 4.853 4.120 0.001 0.000 0.316 358 V C -0.889 175.263 176.094 0.096 0.000 1.070 358 V CA -0.503 61.850 62.300 0.089 0.000 0.976 358 V CB 2.279 34.128 31.823 0.043 0.000 1.038 358 V HN 0.650 nan 8.190 nan 0.000 0.446 359 D N 0.000 120.442 120.400 0.070 0.000 6.856 359 D HA 0.000 4.641 4.640 0.001 0.000 0.175 359 D CA 0.000 54.035 54.000 0.059 0.000 0.868 359 D CB 0.000 40.834 40.800 0.056 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683