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 3fa4_1_I DATA FIRST_RESID 3 DATA SEQUENCE MVTAATSLRR ALENPDSFIV APGVYDGLSA RVALSAGFDA LYMTGAGTAA DATA SEQUENCE SVHGQADLGI CTLNDMRANA EMISNISPST PVIADADTGY GGPIMVARTT DATA SEQUENCE EQYSRSGVAA FHIEDQVQTX XXXXXXXKIL VDTDTYVTRI RAAVQARQRI DATA SEQUENCE GSDIVVIART DSLQTHGYEE SVARLRAARD AGADVGFLEG ITSREMARQV DATA SEQUENCE IQDLAGWPLL LNMVEHGATP SISAAEAKEM GFRIIIFPFA ALGPAVAAMR DATA SEQUENCE EAMEKLKRDG IPGLDKEMTP QMLFRVCGLD ESMKVDAQAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.308 176.300 0.013 0.000 1.140 3 M CA 0.000 55.306 55.300 0.009 0.000 0.988 3 M CB 0.000 32.605 32.600 0.008 0.000 1.302 4 V N 1.052 120.974 119.914 0.014 0.000 3.237 4 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 4 V C -0.113 175.992 176.094 0.019 0.000 1.096 4 V CA 0.990 63.300 62.300 0.017 0.000 1.130 4 V CB 1.788 33.621 31.823 0.017 0.000 1.048 4 V HN 0.749 nan 8.190 nan 0.000 0.484 5 T N 2.579 117.147 114.554 0.024 0.000 2.916 5 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 5 T C 0.724 175.441 174.700 0.029 0.000 1.064 5 T CA -0.046 62.070 62.100 0.027 0.000 1.011 5 T CB 1.593 70.483 68.868 0.036 0.000 1.152 5 T HN 1.277 nan 8.240 nan 0.000 0.510 6 A N 1.532 124.370 122.820 0.030 0.000 2.119 6 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 6 A C 2.422 180.029 177.584 0.039 0.000 1.152 6 A CA 1.515 53.571 52.037 0.032 0.000 0.708 6 A CB -1.029 17.988 19.000 0.029 0.000 0.805 6 A HN 1.057 nan 8.150 nan 0.000 0.460 7 A N -0.329 122.521 122.820 0.049 0.000 1.917 7 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 7 A C 2.274 179.885 177.584 0.045 0.000 1.182 7 A CA 2.468 54.539 52.037 0.057 0.000 0.633 7 A CB -1.251 17.792 19.000 0.072 0.000 0.819 7 A HN 0.415 nan 8.150 nan 0.000 0.448 8 T N 0.095 114.673 114.554 0.040 0.000 2.821 8 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 8 T C 2.349 177.067 174.700 0.031 0.000 1.046 8 T CA 1.830 63.951 62.100 0.034 0.000 1.139 8 T CB -0.349 68.538 68.868 0.031 0.000 0.871 8 T HN 0.816 nan 8.240 nan 0.000 0.454 9 S N 1.637 117.354 115.700 0.030 0.000 2.362 9 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 9 S C 2.046 176.662 174.600 0.026 0.000 1.032 9 S CA 0.432 58.648 58.200 0.027 0.000 0.973 9 S CB -0.735 62.481 63.200 0.027 0.000 0.849 9 S HN 0.258 nan 8.310 nan 0.000 0.465 10 L N 2.239 123.477 121.223 0.027 0.000 2.079 10 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 10 L C 2.713 179.594 176.870 0.017 0.000 1.081 10 L CA 1.952 56.804 54.840 0.019 0.000 0.752 10 L CB -0.845 41.227 42.059 0.022 0.000 0.896 10 L HN 0.414 nan 8.230 nan 0.000 0.433 11 R N -0.802 119.714 120.500 0.026 0.000 2.081 11 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 11 R C 2.406 178.723 176.300 0.028 0.000 1.131 11 R CA 1.589 57.706 56.100 0.028 0.000 0.960 11 R CB -0.179 30.142 30.300 0.035 0.000 0.856 11 R HN 0.289 nan 8.270 nan 0.000 0.436 12 R N -0.556 119.961 120.500 0.028 0.000 2.193 12 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 12 R C 2.092 178.409 176.300 0.028 0.000 1.055 12 R CA 0.900 57.017 56.100 0.028 0.000 0.995 12 R CB 0.042 30.358 30.300 0.027 0.000 0.893 12 R HN 0.277 nan 8.270 nan 0.000 0.459 13 A N 0.531 123.366 122.820 0.025 0.000 2.014 13 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 13 A C 1.863 179.461 177.584 0.023 0.000 1.163 13 A CA 0.842 52.894 52.037 0.025 0.000 0.652 13 A CB -0.151 18.862 19.000 0.021 0.000 0.808 13 A HN 0.190 nan 8.150 nan 0.000 0.449 14 L N -0.892 120.340 121.223 0.016 0.000 2.509 14 L HA 0.018 4.358 4.340 -0.000 0.000 0.222 14 L C 1.835 178.722 176.870 0.029 0.000 1.123 14 L CA 0.518 55.365 54.840 0.012 0.000 0.856 14 L CB -0.200 41.856 42.059 -0.006 0.000 0.985 14 L HN 0.461 nan 8.230 nan 0.000 0.456 15 E N -0.139 120.081 120.200 0.034 0.000 2.442 15 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 15 E C 0.384 177.007 176.600 0.039 0.000 1.030 15 E CA -0.047 56.377 56.400 0.040 0.000 0.869 15 E CB 0.188 29.911 29.700 0.038 0.000 0.857 15 E HN 0.256 nan 8.360 nan 0.000 0.505 16 N N 1.274 119.997 118.700 0.037 0.000 2.444 16 N HA 0.070 4.810 4.740 -0.000 0.000 0.262 16 N C -1.916 173.620 175.510 0.043 0.000 0.974 16 N CA -2.085 50.988 53.050 0.037 0.000 0.933 16 N CB 1.209 39.717 38.487 0.035 0.000 1.137 16 N HN -0.263 nan 8.380 nan 0.000 0.498 17 P HA -0.051 nan 4.420 nan 0.000 0.231 17 P C -0.303 177.030 177.300 0.056 0.000 1.158 17 P CA 0.925 64.052 63.100 0.046 0.000 0.763 17 P CB 0.499 32.222 31.700 0.037 0.000 0.805 18 D N -0.470 119.963 120.400 0.055 0.000 2.277 18 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 18 D C 0.770 177.127 176.300 0.095 0.000 0.970 18 D CA 0.506 54.543 54.000 0.062 0.000 0.874 18 D CB -0.346 40.481 40.800 0.045 0.000 0.982 18 D HN 0.136 nan 8.370 nan 0.000 0.504 19 S N 0.512 116.268 115.700 0.093 0.000 2.566 19 S HA 0.175 4.645 4.470 -0.000 0.000 0.280 19 S C -0.156 174.563 174.600 0.198 0.000 1.343 19 S CA -0.152 58.118 58.200 0.115 0.000 1.036 19 S CB 0.591 63.832 63.200 0.070 0.000 0.866 19 S HN 0.179 nan 8.310 nan 0.000 0.526 20 F N 1.932 121.897 119.950 0.025 0.000 2.588 20 F HA 0.477 5.004 4.527 -0.000 0.000 0.318 20 F C -1.537 174.282 175.800 0.032 0.000 1.155 20 F CA -1.067 56.948 58.000 0.025 0.000 0.967 20 F CB 0.911 39.931 39.000 0.034 0.000 1.236 20 F HN 0.319 nan 8.300 nan 0.000 0.455 21 I N 7.295 127.533 120.570 -0.553 0.000 2.312 21 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 21 I C -0.519 175.297 176.117 -0.502 0.000 1.008 21 I CA -0.810 60.273 61.300 -0.363 0.000 1.226 21 I CB 1.008 38.857 38.000 -0.252 0.000 1.371 21 I HN 0.244 nan 8.210 nan 0.000 0.468 22 V N 6.048 125.870 119.914 -0.152 0.000 2.370 22 V HA 0.670 4.790 4.120 -0.000 0.000 0.279 22 V C 0.451 176.549 176.094 0.007 0.000 1.029 22 V CA -0.554 61.742 62.300 -0.006 0.000 0.870 22 V CB 1.341 33.356 31.823 0.321 0.000 0.984 22 V HN 0.860 nan 8.190 nan 0.000 0.451 23 A N 8.120 130.881 122.820 -0.100 0.000 2.410 23 A HA 0.821 5.141 4.320 -0.000 0.000 0.289 23 A C -2.739 174.807 177.584 -0.062 0.000 1.200 23 A CA -1.633 50.351 52.037 -0.089 0.000 0.751 23 A CB 1.318 20.291 19.000 -0.044 0.000 1.161 23 A HN 0.574 nan 8.150 nan 0.000 0.459 24 P HA 0.284 nan 4.420 nan 0.000 0.274 24 P C 0.460 177.800 177.300 0.067 0.000 1.231 24 P CA 0.235 63.263 63.100 -0.120 0.000 0.790 24 P CB 1.182 32.575 31.700 -0.512 0.000 0.951 25 G N 0.835 109.741 108.800 0.177 0.000 2.390 25 G HA2 0.487 4.447 3.960 -0.000 0.000 0.270 25 G HA3 0.487 4.447 3.960 -0.000 0.000 0.270 25 G C -0.970 174.016 174.900 0.144 0.000 1.211 25 G CA -0.268 44.984 45.100 0.253 0.000 0.842 25 G HN 0.415 nan 8.290 nan 0.000 0.519 26 V N 2.440 122.417 119.914 0.105 0.000 2.932 26 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 26 V C -0.472 175.654 176.094 0.054 0.000 1.147 26 V CA -0.577 61.746 62.300 0.038 0.000 0.951 26 V CB 2.092 33.899 31.823 -0.027 0.000 1.031 26 V HN 0.919 nan 8.190 nan 0.000 0.426 27 Y N 1.600 121.862 120.300 -0.063 0.000 2.666 27 Y HA 0.616 5.166 4.550 -0.000 0.000 0.260 27 Y C -0.066 175.798 175.900 -0.061 0.000 1.089 27 Y CA -0.269 57.792 58.100 -0.065 0.000 1.246 27 Y CB 0.548 38.972 38.460 -0.061 0.000 1.353 27 Y HN 0.618 nan 8.280 nan 0.000 0.558 28 D N -0.838 119.329 120.400 -0.389 0.000 2.792 28 D HA 0.192 4.832 4.640 -0.000 0.000 0.335 28 D C 0.938 177.074 176.300 -0.273 0.000 1.353 28 D CA -0.131 53.680 54.000 -0.315 0.000 0.839 28 D CB 0.802 41.389 40.800 -0.355 0.000 1.396 28 D HN 0.047 nan 8.370 nan 0.000 0.479 29 G N -0.120 108.566 108.800 -0.189 0.000 2.408 29 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 29 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 29 G C 1.549 176.370 174.900 -0.133 0.000 1.150 29 G CA 0.665 45.685 45.100 -0.133 0.000 0.776 29 G HN 0.355 nan 8.290 nan 0.000 0.542 30 L N 1.268 122.392 121.223 -0.166 0.000 1.988 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 30 L C 3.396 180.176 176.870 -0.150 0.000 1.071 30 L CA 1.816 56.575 54.840 -0.135 0.000 0.744 30 L CB -0.335 41.645 42.059 -0.132 0.000 0.893 30 L HN 0.430 nan 8.230 nan 0.000 0.433 31 S N -0.279 115.257 115.700 -0.275 0.000 2.382 31 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 31 S C 2.057 176.582 174.600 -0.124 0.000 1.027 31 S CA 0.848 58.914 58.200 -0.224 0.000 0.991 31 S CB -0.576 62.370 63.200 -0.423 0.000 0.823 31 S HN 0.434 nan 8.310 nan 0.000 0.469 32 A N 3.138 125.872 122.820 -0.142 0.000 1.845 32 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 32 A C 2.381 179.946 177.584 -0.033 0.000 1.195 32 A CA 1.360 53.351 52.037 -0.076 0.000 0.616 32 A CB -0.636 18.310 19.000 -0.089 0.000 0.832 32 A HN 0.352 nan 8.150 nan 0.000 0.443 33 R N -0.527 119.949 120.500 -0.040 0.000 2.103 33 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 33 R C 2.116 178.421 176.300 0.009 0.000 1.142 33 R CA 1.577 57.669 56.100 -0.013 0.000 0.960 33 R CB -1.301 28.989 30.300 -0.016 0.000 0.858 33 R HN 0.432 nan 8.270 nan 0.000 0.439 34 V N 0.696 120.613 119.914 0.006 0.000 2.407 34 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 34 V C 2.462 178.600 176.094 0.072 0.000 1.041 34 V CA 1.489 63.807 62.300 0.029 0.000 1.040 34 V CB -0.617 31.218 31.823 0.019 0.000 0.671 34 V HN 0.326 nan 8.190 nan 0.000 0.455 35 A N -0.236 122.636 122.820 0.087 0.000 1.883 35 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 35 A C 2.129 179.849 177.584 0.226 0.000 1.186 35 A CA 1.819 53.967 52.037 0.185 0.000 0.624 35 A CB -0.638 18.422 19.000 0.101 0.000 0.822 35 A HN 0.393 nan 8.150 nan 0.000 0.444 36 L N -0.066 121.234 121.223 0.127 0.000 2.042 36 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 36 L C 2.732 179.647 176.870 0.074 0.000 1.076 36 L CA 2.186 57.087 54.840 0.102 0.000 0.749 36 L CB -1.060 41.031 42.059 0.054 0.000 0.893 36 L HN 0.348 nan 8.230 nan 0.000 0.432 37 S N -0.891 114.842 115.700 0.056 0.000 2.382 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 37 S C 1.881 176.492 174.600 0.019 0.000 1.027 37 S CA 0.963 59.182 58.200 0.031 0.000 0.991 37 S CB -0.270 62.945 63.200 0.025 0.000 0.823 37 S HN 0.541 nan 8.310 nan 0.000 0.469 38 A N 0.096 122.942 122.820 0.042 0.000 2.239 38 A HA 0.410 4.729 4.320 -0.000 0.000 0.209 38 A C 1.558 179.044 177.584 -0.163 0.000 1.171 38 A CA 0.988 53.012 52.037 -0.020 0.000 0.768 38 A CB -0.827 18.214 19.000 0.068 0.000 0.790 38 A HN 0.925 nan 8.150 nan 0.000 0.478 39 G N -2.298 106.448 108.800 -0.091 0.000 2.141 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 39 G C -0.027 174.792 174.900 -0.136 0.000 0.984 39 G CA -0.132 44.894 45.100 -0.125 0.000 0.660 39 G HN 0.330 nan 8.290 nan 0.000 0.525 40 F N 1.225 121.194 119.950 0.031 0.000 2.443 40 F HA 0.331 4.858 4.527 -0.000 0.000 0.353 40 F C 1.290 177.112 175.800 0.038 0.000 1.101 40 F CA -0.039 57.986 58.000 0.043 0.000 1.226 40 F CB 0.832 39.865 39.000 0.055 0.000 1.140 40 F HN 0.010 nan 8.300 nan 0.000 0.557 41 D N 2.564 123.116 120.400 0.254 0.000 2.349 41 D HA 0.256 4.896 4.640 -0.000 0.000 0.214 41 D C 0.147 176.520 176.300 0.123 0.000 1.063 41 D CA 0.361 54.448 54.000 0.146 0.000 0.847 41 D CB 0.541 41.406 40.800 0.108 0.000 0.933 41 D HN 0.436 nan 8.370 nan 0.000 0.513 42 A N 0.405 123.311 122.820 0.143 0.000 2.609 42 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 42 A C -1.553 176.069 177.584 0.064 0.000 1.096 42 A CA -0.584 51.500 52.037 0.079 0.000 0.684 42 A CB 1.452 20.475 19.000 0.039 0.000 1.282 42 A HN 0.065 nan 8.150 nan 0.000 0.412 43 L N 0.551 121.804 121.223 0.051 0.000 2.401 43 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 43 L C -1.446 175.480 176.870 0.093 0.000 0.991 43 L CA -0.665 54.200 54.840 0.042 0.000 0.818 43 L CB 2.304 44.376 42.059 0.022 0.000 1.321 43 L HN 0.832 nan 8.230 nan 0.000 0.413 44 Y N 3.534 123.827 120.300 -0.012 0.000 2.328 44 Y HA 0.440 4.990 4.550 -0.000 0.000 0.333 44 Y C -0.237 175.697 175.900 0.057 0.000 0.958 44 Y CA -0.823 57.294 58.100 0.029 0.000 1.167 44 Y CB 1.570 40.041 38.460 0.019 0.000 1.151 44 Y HN 0.559 nan 8.280 nan 0.000 0.470 45 M N 6.904 126.192 119.600 -0.519 0.000 2.220 45 M HA 0.108 4.588 4.480 -0.000 0.000 0.343 45 M C -0.193 175.652 176.300 -0.759 0.000 1.470 45 M CA 0.263 55.285 55.300 -0.463 0.000 1.161 45 M CB 0.297 32.740 32.600 -0.262 0.000 1.737 45 M HN 0.873 nan 8.290 nan 0.000 0.464 46 T N 3.252 117.591 114.554 -0.358 0.000 2.817 46 T HA 0.389 4.739 4.350 -0.000 0.000 0.293 46 T C 1.190 175.907 174.700 0.027 0.000 0.964 46 T CA -0.004 62.049 62.100 -0.079 0.000 1.085 46 T CB 1.085 70.076 68.868 0.205 0.000 0.921 46 T HN 0.859 nan 8.240 nan 0.000 0.502 47 G N 2.936 111.801 108.800 0.107 0.000 2.421 47 G HA2 0.085 4.044 3.960 -0.000 0.000 0.217 47 G HA3 0.085 4.044 3.960 -0.000 0.000 0.217 47 G C 1.663 176.644 174.900 0.136 0.000 1.143 47 G CA 0.652 45.831 45.100 0.131 0.000 0.784 47 G HN 0.922 nan 8.290 nan 0.000 0.541 48 A N 0.818 123.731 122.820 0.155 0.000 1.929 48 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 48 A C 2.622 180.246 177.584 0.065 0.000 1.176 48 A CA 1.888 54.004 52.037 0.132 0.000 0.628 48 A CB -0.774 18.340 19.000 0.189 0.000 0.816 48 A HN 0.430 nan 8.150 nan 0.000 0.444 49 G N -1.437 107.380 108.800 0.029 0.000 2.421 49 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 49 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 49 G C 1.651 176.570 174.900 0.032 0.000 1.143 49 G CA 1.676 46.719 45.100 -0.095 0.000 0.784 49 G HN 0.507 nan 8.290 nan 0.000 0.541 50 T N 0.829 115.441 114.554 0.096 0.000 2.821 50 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 50 T C 2.647 177.410 174.700 0.105 0.000 1.046 50 T CA 2.023 64.184 62.100 0.103 0.000 1.139 50 T CB -0.397 68.516 68.868 0.074 0.000 0.871 50 T HN 0.269 nan 8.240 nan 0.000 0.454 51 A N 1.055 123.946 122.820 0.118 0.000 1.933 51 A HA 0.279 4.599 4.320 -0.000 0.000 0.218 51 A C 2.765 180.418 177.584 0.115 0.000 1.175 51 A CA 1.962 54.091 52.037 0.154 0.000 0.628 51 A CB -1.339 17.735 19.000 0.124 0.000 0.814 51 A HN 0.720 nan 8.150 nan 0.000 0.444 52 A N -0.443 122.407 122.820 0.049 0.000 1.851 52 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 52 A C 2.500 180.096 177.584 0.019 0.000 1.195 52 A CA 2.255 54.293 52.037 0.001 0.000 0.622 52 A CB -1.057 17.878 19.000 -0.107 0.000 0.831 52 A HN 0.458 nan 8.150 nan 0.000 0.444 53 S N -1.023 114.703 115.700 0.044 0.000 2.338 53 S HA -0.133 4.337 4.470 -0.000 0.000 0.218 53 S C 2.059 176.669 174.600 0.017 0.000 1.032 53 S CA 1.484 59.738 58.200 0.090 0.000 0.999 53 S CB -0.720 62.607 63.200 0.212 0.000 0.905 53 S HN 0.780 nan 8.310 nan 0.000 0.439 54 V N 1.244 121.139 119.914 -0.032 0.000 2.548 54 V HA -0.083 4.037 4.120 -0.000 0.000 0.249 54 V C 1.556 177.424 176.094 -0.376 0.000 1.055 54 V CA 1.699 63.873 62.300 -0.210 0.000 1.065 54 V CB -0.451 31.212 31.823 -0.267 0.000 0.681 54 V HN 0.547 nan 8.190 nan 0.000 0.462 55 H N -0.258 118.825 119.070 0.023 0.000 2.855 55 H HA 0.344 4.900 4.556 -0.000 0.000 0.259 55 H C 1.819 177.157 175.328 0.018 0.000 0.972 55 H CA 0.639 56.698 56.048 0.019 0.000 1.213 55 H CB 0.731 30.505 29.762 0.020 0.000 1.451 55 H HN 0.565 nan 8.280 nan 0.000 0.484 56 G N 2.027 110.891 108.800 0.107 0.000 2.221 56 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.265 56 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.265 56 G C -0.064 174.879 174.900 0.071 0.000 1.041 56 G CA 0.174 45.315 45.100 0.068 0.000 0.807 56 G HN 0.247 nan 8.290 nan 0.000 0.502 57 Q N -0.950 118.904 119.800 0.089 0.000 2.433 57 Q HA 0.780 5.120 4.340 -0.000 0.000 0.279 57 Q C 0.449 176.483 176.000 0.057 0.000 1.105 57 Q CA -0.153 55.689 55.803 0.065 0.000 0.815 57 Q CB 1.858 30.630 28.738 0.056 0.000 1.403 57 Q HN 0.848 nan 8.270 nan 0.000 0.435 58 A N 0.698 123.545 122.820 0.045 0.000 2.386 58 A HA 0.056 4.376 4.320 -0.000 0.000 0.246 58 A C 0.037 177.652 177.584 0.053 0.000 1.089 58 A CA -0.109 51.956 52.037 0.048 0.000 0.790 58 A CB -0.017 19.006 19.000 0.039 0.000 1.042 58 A HN 0.626 nan 8.150 nan 0.000 0.497 59 D N 0.598 121.036 120.400 0.063 0.000 2.489 59 D HA 0.284 4.924 4.640 -0.000 0.000 0.237 59 D C -0.055 176.277 176.300 0.052 0.000 1.212 59 D CA 0.505 54.546 54.000 0.069 0.000 1.058 59 D CB -0.564 40.289 40.800 0.088 0.000 1.098 59 D HN 0.377 nan 8.370 nan 0.000 0.509 60 L N 1.323 122.569 121.223 0.039 0.000 3.289 60 L HA 0.348 4.688 4.340 -0.000 0.000 0.291 60 L C 1.283 178.165 176.870 0.020 0.000 1.279 60 L CA -0.471 54.384 54.840 0.025 0.000 1.025 60 L CB 0.509 42.577 42.059 0.015 0.000 1.413 60 L HN 0.417 nan 8.230 nan 0.000 0.593 61 G N 0.686 109.507 108.800 0.035 0.000 2.272 61 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 61 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 61 G C 0.584 175.498 174.900 0.023 0.000 1.067 61 G CA 0.215 45.340 45.100 0.043 0.000 0.902 61 G HN 0.223 nan 8.290 nan 0.000 0.500 62 I N -0.110 120.457 120.570 -0.004 0.000 2.731 62 I HA 0.121 4.291 4.170 -0.000 0.000 0.260 62 I C 2.053 178.085 176.117 -0.141 0.000 1.138 62 I CA -0.349 60.889 61.300 -0.102 0.000 1.461 62 I CB -0.918 37.002 38.000 -0.134 0.000 1.128 62 I HN 0.357 nan 8.210 nan 0.000 0.438 63 C N 1.607 120.905 119.300 -0.004 0.000 2.662 63 C HA 0.330 4.790 4.460 -0.000 0.000 0.420 63 C C 1.209 176.243 174.990 0.073 0.000 1.314 63 C CA 0.000 59.065 59.018 0.077 0.000 1.963 63 C CB 0.259 28.093 27.740 0.157 0.000 2.686 63 C HN 0.381 nan 8.230 nan 0.000 0.609 64 T N 0.663 115.221 114.554 0.007 0.000 2.949 64 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 64 T C 0.889 175.365 174.700 -0.373 0.000 1.034 64 T CA -0.686 61.362 62.100 -0.086 0.000 1.018 64 T CB 0.780 69.628 68.868 -0.034 0.000 1.135 64 T HN 0.567 nan 8.240 nan 0.000 0.532 65 L N 3.537 124.413 121.223 -0.578 0.000 2.013 65 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 65 L C 1.936 178.622 176.870 -0.307 0.000 1.073 65 L CA 2.241 56.650 54.840 -0.719 0.000 0.753 65 L CB -1.298 40.490 42.059 -0.453 0.000 0.890 65 L HN 0.732 nan 8.230 nan 0.000 0.432 66 N N 0.210 118.806 118.700 -0.173 0.000 2.069 66 N HA -0.237 4.502 4.740 -0.000 0.000 0.196 66 N C 1.481 176.943 175.510 -0.079 0.000 1.024 66 N CA 2.033 55.026 53.050 -0.094 0.000 0.869 66 N CB -0.584 37.871 38.487 -0.053 0.000 1.035 66 N HN 0.513 nan 8.380 nan 0.000 0.434 67 D N -0.360 120.003 120.400 -0.061 0.000 2.123 67 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 67 D C 1.903 178.177 176.300 -0.043 0.000 0.976 67 D CA 0.806 54.794 54.000 -0.021 0.000 0.831 67 D CB -0.125 40.734 40.800 0.098 0.000 0.974 67 D HN 0.222 nan 8.370 nan 0.000 0.469 68 M N 0.401 119.960 119.600 -0.068 0.000 2.123 68 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 68 M C 2.187 178.444 176.300 -0.071 0.000 1.069 68 M CA 0.843 56.132 55.300 -0.019 0.000 1.133 68 M CB -0.790 31.838 32.600 0.047 0.000 1.356 68 M HN -0.023 nan 8.290 nan 0.000 0.415 69 R N 0.671 121.130 120.500 -0.068 0.000 2.081 69 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 69 R C 1.997 178.192 176.300 -0.175 0.000 1.131 69 R CA 1.775 57.788 56.100 -0.146 0.000 0.960 69 R CB -0.409 29.877 30.300 -0.023 0.000 0.856 69 R HN 0.322 nan 8.270 nan 0.000 0.436 70 A N 1.316 124.066 122.820 -0.117 0.000 1.883 70 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 70 A C 2.002 179.516 177.584 -0.118 0.000 1.186 70 A CA 1.838 53.813 52.037 -0.104 0.000 0.624 70 A CB -0.762 18.190 19.000 -0.080 0.000 0.822 70 A HN 0.428 nan 8.150 nan 0.000 0.444 71 N N 0.112 118.741 118.700 -0.117 0.000 2.084 71 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 71 N C 1.801 177.217 175.510 -0.158 0.000 1.030 71 N CA 1.857 54.837 53.050 -0.117 0.000 0.849 71 N CB -0.458 37.978 38.487 -0.085 0.000 1.012 71 N HN 0.379 nan 8.380 nan 0.000 0.423 72 A N 0.353 123.033 122.820 -0.233 0.000 1.933 72 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 72 A C 2.137 179.570 177.584 -0.252 0.000 1.175 72 A CA 1.696 53.550 52.037 -0.304 0.000 0.628 72 A CB -0.655 17.987 19.000 -0.597 0.000 0.814 72 A HN 0.547 nan 8.150 nan 0.000 0.444 73 E N -0.361 119.702 120.200 -0.229 0.000 2.051 73 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 73 E C 2.033 178.563 176.600 -0.117 0.000 0.991 73 E CA 1.855 58.159 56.400 -0.160 0.000 0.799 73 E CB -0.244 29.378 29.700 -0.129 0.000 0.748 73 E HN 0.658 nan 8.360 nan 0.000 0.449 74 M N 0.326 119.860 119.600 -0.111 0.000 2.213 74 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 74 M C 1.695 177.944 176.300 -0.085 0.000 1.062 74 M CA 1.637 56.884 55.300 -0.088 0.000 1.105 74 M CB -0.405 32.145 32.600 -0.082 0.000 1.385 74 M HN 0.170 nan 8.290 nan 0.000 0.417 75 I N -0.087 120.423 120.570 -0.100 0.000 2.353 75 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 75 I C 1.890 177.964 176.117 -0.072 0.000 1.119 75 I CA 0.993 62.239 61.300 -0.090 0.000 1.417 75 I CB -0.506 37.431 38.000 -0.105 0.000 1.078 75 I HN 0.360 nan 8.210 nan 0.000 0.421 76 S N 0.692 116.344 115.700 -0.081 0.000 2.428 76 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 76 S C 1.403 175.978 174.600 -0.042 0.000 1.014 76 S CA 0.801 58.965 58.200 -0.059 0.000 0.957 76 S CB -0.157 62.999 63.200 -0.074 0.000 0.784 76 S HN 0.444 nan 8.310 nan 0.000 0.499 77 N N 0.669 119.340 118.700 -0.049 0.000 2.235 77 N HA 0.314 5.054 4.740 -0.000 0.000 0.209 77 N C 0.971 176.461 175.510 -0.032 0.000 1.122 77 N CA 0.061 53.089 53.050 -0.037 0.000 0.845 77 N CB 0.247 38.709 38.487 -0.041 0.000 1.004 77 N HN 0.357 nan 8.380 nan 0.000 0.499 78 I N -0.504 120.046 120.570 -0.033 0.000 2.277 78 I HA -0.083 4.087 4.170 -0.000 0.000 0.243 78 I C 0.869 176.977 176.117 -0.014 0.000 1.094 78 I CA 0.936 62.220 61.300 -0.027 0.000 1.393 78 I CB 0.243 38.224 38.000 -0.031 0.000 1.078 78 I HN -0.084 nan 8.210 nan 0.000 0.417 79 S N 0.295 115.990 115.700 -0.009 0.000 2.653 79 S HA 0.347 4.817 4.470 -0.000 0.000 0.272 79 S C -1.924 172.677 174.600 0.001 0.000 1.221 79 S CA -1.517 56.683 58.200 0.001 0.000 1.149 79 S CB 0.804 64.011 63.200 0.012 0.000 1.029 79 S HN -0.133 nan 8.310 nan 0.000 0.481 80 P HA -0.059 nan 4.420 nan 0.000 0.223 80 P C 1.050 178.355 177.300 0.008 0.000 1.144 80 P CA 0.768 63.868 63.100 -0.000 0.000 0.783 80 P CB 0.132 31.831 31.700 -0.002 0.000 0.771 81 S N -4.013 111.695 115.700 0.012 0.000 2.512 81 S HA 0.093 4.563 4.470 -0.000 0.000 0.216 81 S C 0.822 175.436 174.600 0.024 0.000 1.006 81 S CA -0.160 58.050 58.200 0.018 0.000 0.915 81 S CB -0.995 62.215 63.200 0.017 0.000 0.824 81 S HN -0.052 nan 8.310 nan 0.000 0.497 82 T N 5.276 119.845 114.554 0.026 0.000 2.779 82 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 82 T C -2.733 171.986 174.700 0.032 0.000 0.938 82 T CA -0.893 61.228 62.100 0.035 0.000 1.119 82 T CB 0.809 69.702 68.868 0.041 0.000 0.891 82 T HN 0.192 nan 8.240 nan 0.000 0.526 83 P HA 0.296 nan 4.420 nan 0.000 0.271 83 P C -1.007 176.317 177.300 0.040 0.000 1.216 83 P CA -0.396 62.727 63.100 0.037 0.000 0.776 83 P CB 0.578 32.300 31.700 0.036 0.000 0.881 84 V N 5.192 125.130 119.914 0.040 0.000 2.483 84 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 84 V C 0.090 176.227 176.094 0.073 0.000 1.027 84 V CA -0.450 61.871 62.300 0.036 0.000 0.855 84 V CB 1.494 33.311 31.823 -0.009 0.000 0.995 84 V HN 0.394 nan 8.190 nan 0.000 0.424 85 I N 4.398 125.041 120.570 0.121 0.000 2.321 85 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 85 I C 0.426 176.655 176.117 0.187 0.000 0.998 85 I CA -0.186 61.243 61.300 0.215 0.000 1.227 85 I CB 1.545 39.722 38.000 0.294 0.000 1.368 85 I HN 0.679 nan 8.210 nan 0.000 0.466 86 A N 4.485 127.421 122.820 0.194 0.000 2.342 86 A HA 0.425 4.745 4.320 -0.000 0.000 0.323 86 A C -0.675 176.969 177.584 0.100 0.000 1.125 86 A CA -0.658 51.423 52.037 0.074 0.000 0.785 86 A CB 1.058 20.065 19.000 0.012 0.000 1.221 86 A HN 0.703 nan 8.150 nan 0.000 0.463 87 D N 1.893 122.239 120.400 -0.091 0.000 2.493 87 D HA 0.312 4.952 4.640 -0.000 0.000 0.240 87 D C 0.705 177.028 176.300 0.038 0.000 1.142 87 D CA 1.278 55.133 54.000 -0.241 0.000 0.872 87 D CB 0.735 41.556 40.800 0.035 0.000 1.173 87 D HN 0.583 nan 8.370 nan 0.000 0.467 88 A N 3.998 126.782 122.820 -0.059 0.000 2.606 88 A HA 0.217 4.537 4.320 -0.000 0.000 0.290 88 A C 0.854 178.343 177.584 -0.159 0.000 1.174 88 A CA -0.095 51.951 52.037 0.016 0.000 0.958 88 A CB 0.015 18.876 19.000 -0.232 0.000 1.194 88 A HN 0.702 nan 8.150 nan 0.000 0.526 89 D N 0.302 120.647 120.400 -0.091 0.000 3.910 89 D HA -0.279 4.361 4.640 -0.000 0.000 0.153 89 D C 1.244 177.439 176.300 -0.175 0.000 0.802 89 D CA 2.914 56.829 54.000 -0.142 0.000 1.009 89 D CB -1.104 39.562 40.800 -0.222 0.000 0.453 89 D HN 0.727 nan 8.370 nan 0.000 0.422 90 T N -2.550 111.817 114.554 -0.311 0.000 3.085 90 T HA 0.491 4.840 4.350 -0.000 0.000 0.264 90 T C 1.259 175.797 174.700 -0.271 0.000 1.019 90 T CA 1.010 62.991 62.100 -0.198 0.000 0.910 90 T CB 0.674 69.464 68.868 -0.130 0.000 1.059 90 T HN 1.183 nan 8.240 nan 0.000 0.542 91 G N 1.466 109.940 108.800 -0.543 0.000 2.132 91 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.234 91 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.234 91 G C 0.333 175.071 174.900 -0.269 0.000 0.989 91 G CA -0.127 44.734 45.100 -0.399 0.000 0.676 91 G HN 0.732 nan 8.290 nan 0.000 0.522 92 Y N -2.218 118.059 120.300 -0.038 0.000 3.929 92 Y HA -0.014 4.536 4.550 -0.000 0.000 0.225 92 Y C 1.690 177.576 175.900 -0.023 0.000 1.200 92 Y CA 1.743 59.825 58.100 -0.030 0.000 1.791 92 Y CB -1.484 36.952 38.460 -0.040 0.000 1.561 92 Y HN 2.039 nan 8.280 nan 0.000 0.657 93 G N -1.599 107.205 108.800 0.008 0.000 2.278 93 G HA2 0.432 4.392 3.960 -0.000 0.000 0.265 93 G HA3 0.432 4.392 3.960 -0.000 0.000 0.265 93 G C 0.118 175.016 174.900 -0.004 0.000 1.329 93 G CA -0.273 44.836 45.100 0.015 0.000 1.017 93 G HN 0.799 nan 8.290 nan 0.000 0.472 94 G N -0.320 108.482 108.800 0.003 0.000 2.535 94 G HA2 0.565 4.525 3.960 -0.000 0.000 0.282 94 G HA3 0.565 4.525 3.960 -0.000 0.000 0.282 94 G C -0.773 174.126 174.900 -0.002 0.000 1.350 94 G CA 0.093 45.193 45.100 -0.001 0.000 1.039 94 G HN 0.507 nan 8.290 nan 0.000 0.509 95 P HA -0.157 nan 4.420 nan 0.000 0.217 95 P C 2.065 179.364 177.300 -0.002 0.000 1.158 95 P CA 0.907 64.004 63.100 -0.005 0.000 0.887 95 P CB 0.082 31.778 31.700 -0.007 0.000 0.792 96 I N -1.857 118.713 120.570 0.001 0.000 2.151 96 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 96 I C 2.167 178.286 176.117 0.004 0.000 1.080 96 I CA 1.836 63.137 61.300 0.002 0.000 1.339 96 I CB -1.432 36.570 38.000 0.003 0.000 1.039 96 I HN 0.031 nan 8.210 nan 0.000 0.409 97 M N -0.269 119.337 119.600 0.010 0.000 2.200 97 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 97 M C 2.447 178.753 176.300 0.010 0.000 1.066 97 M CA 1.050 56.363 55.300 0.022 0.000 1.127 97 M CB -1.124 31.506 32.600 0.050 0.000 1.379 97 M HN 0.043 nan 8.290 nan 0.000 0.420 98 V N 0.428 120.340 119.914 -0.004 0.000 2.490 98 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 98 V C 2.656 178.732 176.094 -0.030 0.000 1.061 98 V CA 1.642 63.929 62.300 -0.022 0.000 1.064 98 V CB -1.440 30.379 31.823 -0.006 0.000 0.670 98 V HN 0.457 nan 8.190 nan 0.000 0.461 99 A N 0.450 123.263 122.820 -0.013 0.000 1.898 99 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 99 A C 2.411 179.979 177.584 -0.026 0.000 1.181 99 A CA 1.485 53.517 52.037 -0.008 0.000 0.620 99 A CB -0.378 18.623 19.000 0.001 0.000 0.819 99 A HN 0.519 nan 8.150 nan 0.000 0.442 100 R N -0.715 119.769 120.500 -0.027 0.000 2.075 100 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 100 R C 2.199 178.464 176.300 -0.059 0.000 1.126 100 R CA 1.682 57.765 56.100 -0.028 0.000 0.963 100 R CB -1.306 28.985 30.300 -0.016 0.000 0.858 100 R HN 0.497 nan 8.270 nan 0.000 0.435 101 T N 1.282 115.774 114.554 -0.102 0.000 2.624 101 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 101 T C 1.967 176.414 174.700 -0.420 0.000 1.041 101 T CA 2.397 64.341 62.100 -0.259 0.000 1.159 101 T CB -0.530 68.165 68.868 -0.288 0.000 0.863 101 T HN 0.369 nan 8.240 nan 0.000 0.434 102 T N 1.945 116.284 114.554 -0.358 0.000 2.708 102 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 102 T C 1.981 176.651 174.700 -0.050 0.000 1.037 102 T CA 1.447 63.394 62.100 -0.255 0.000 1.146 102 T CB -0.366 68.516 68.868 0.023 0.000 0.865 102 T HN 0.545 nan 8.240 nan 0.000 0.435 103 E N 1.130 121.318 120.200 -0.021 0.000 2.038 103 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 103 E C 2.594 179.210 176.600 0.026 0.000 1.000 103 E CA 1.150 57.558 56.400 0.014 0.000 0.803 103 E CB -0.156 29.548 29.700 0.006 0.000 0.750 103 E HN 0.527 nan 8.360 nan 0.000 0.448 104 Q N -0.472 119.341 119.800 0.021 0.000 2.084 104 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 104 Q C 2.007 178.072 176.000 0.109 0.000 0.978 104 Q CA 1.201 57.035 55.803 0.051 0.000 0.844 104 Q CB -0.131 28.634 28.738 0.046 0.000 0.898 104 Q HN 0.337 nan 8.270 nan 0.000 0.426 105 Y N 0.696 120.919 120.300 -0.127 0.000 2.128 105 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 105 Y C 2.695 178.574 175.900 -0.035 0.000 1.154 105 Y CA 1.107 59.138 58.100 -0.114 0.000 1.149 105 Y CB -0.643 37.674 38.460 -0.239 0.000 0.976 105 Y HN 0.033 nan 8.280 nan 0.000 0.505 106 S N -0.060 115.727 115.700 0.144 0.000 2.354 106 S HA -0.244 4.226 4.470 -0.000 0.000 0.219 106 S C 2.050 176.684 174.600 0.058 0.000 1.035 106 S CA 1.639 59.902 58.200 0.106 0.000 1.037 106 S CB -0.372 62.887 63.200 0.097 0.000 0.956 106 S HN 0.405 nan 8.310 nan 0.000 0.428 107 R N 1.083 121.607 120.500 0.040 0.000 2.133 107 R HA -0.074 4.266 4.340 -0.000 0.000 0.247 107 R C 2.367 178.667 176.300 -0.001 0.000 1.151 107 R CA 1.598 57.709 56.100 0.017 0.000 0.971 107 R CB -0.550 29.757 30.300 0.011 0.000 0.866 107 R HN 0.245 nan 8.270 nan 0.000 0.447 108 S N -0.872 114.819 115.700 -0.014 0.000 2.515 108 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 108 S C 1.345 175.918 174.600 -0.046 0.000 0.987 108 S CA 0.924 59.092 58.200 -0.054 0.000 0.936 108 S CB 0.409 63.536 63.200 -0.120 0.000 0.766 108 S HN 0.724 nan 8.310 nan 0.000 0.528 109 G N 0.667 109.459 108.800 -0.014 0.000 2.157 109 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 109 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 109 G C 0.142 175.044 174.900 0.003 0.000 0.982 109 G CA 0.002 45.101 45.100 -0.002 0.000 0.650 109 G HN 0.397 nan 8.290 nan 0.000 0.527 110 V N 0.854 120.767 119.914 -0.001 0.000 2.585 110 V HA 0.410 4.530 4.120 -0.000 0.000 0.296 110 V C 1.733 177.894 176.094 0.111 0.000 1.035 110 V CA 1.079 63.394 62.300 0.026 0.000 1.084 110 V CB 1.221 33.040 31.823 -0.007 0.000 0.953 110 V HN 0.899 nan 8.190 nan 0.000 0.483 111 A N 3.877 126.759 122.820 0.104 0.000 2.081 111 A HA 0.673 4.993 4.320 -0.000 0.000 0.214 111 A C 0.937 178.604 177.584 0.138 0.000 1.158 111 A CA 0.954 53.053 52.037 0.104 0.000 0.724 111 A CB 0.060 19.102 19.000 0.070 0.000 0.826 111 A HN 1.407 nan 8.150 nan 0.000 0.463 112 A N -1.192 121.748 122.820 0.201 0.000 2.599 112 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 112 A C -0.947 176.852 177.584 0.359 0.000 1.055 112 A CA -0.368 51.788 52.037 0.198 0.000 0.683 112 A CB 0.234 19.302 19.000 0.113 0.000 1.278 112 A HN 1.255 nan 8.150 nan 0.000 0.412 113 F N -0.731 119.330 119.950 0.186 0.000 2.662 113 F HA 0.876 5.403 4.527 -0.000 0.000 0.312 113 F C -0.720 175.182 175.800 0.170 0.000 1.113 113 F CA -0.864 57.243 58.000 0.179 0.000 0.951 113 F CB 1.105 40.217 39.000 0.186 0.000 1.344 113 F HN 0.878 nan 8.300 nan 0.000 0.462 114 H N 0.772 120.028 119.070 0.309 0.000 2.489 114 H HA 0.735 5.291 4.556 -0.000 0.000 0.343 114 H C -1.447 173.997 175.328 0.193 0.000 1.086 114 H CA -1.201 54.942 56.048 0.158 0.000 1.198 114 H CB 1.439 31.318 29.762 0.195 0.000 1.490 114 H HN 0.702 nan 8.280 nan 0.000 0.504 115 I N 3.445 124.152 120.570 0.228 0.000 2.377 115 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 115 I C 0.502 176.752 176.117 0.222 0.000 0.987 115 I CA -0.573 60.845 61.300 0.197 0.000 1.185 115 I CB 1.373 39.482 38.000 0.181 0.000 1.341 115 I HN 0.932 nan 8.210 nan 0.000 0.455 116 E N 5.326 125.607 120.200 0.136 0.000 2.281 116 E HA 0.305 4.655 4.350 -0.000 0.000 0.257 116 E C -0.812 175.783 176.600 -0.010 0.000 0.971 116 E CA -0.503 55.902 56.400 0.009 0.000 0.839 116 E CB 1.885 31.531 29.700 -0.090 0.000 1.238 116 E HN 0.556 nan 8.360 nan 0.000 0.412 117 D N 0.601 120.812 120.400 -0.315 0.000 2.427 117 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 117 D C 0.021 176.210 176.300 -0.185 0.000 1.157 117 D CA -0.196 53.584 54.000 -0.366 0.000 0.828 117 D CB 0.140 40.387 40.800 -0.921 0.000 0.974 117 D HN 0.309 nan 8.370 nan 0.000 0.498 118 Q N 0.104 119.832 119.800 -0.121 0.000 2.407 118 Q HA 0.278 4.618 4.340 -0.000 0.000 0.214 118 Q C 0.155 176.128 176.000 -0.046 0.000 1.043 118 Q CA -0.757 55.000 55.803 -0.077 0.000 0.983 118 Q CB 1.664 30.366 28.738 -0.060 0.000 1.211 118 Q HN 0.003 nan 8.270 nan 0.000 0.564 119 V N 1.433 121.329 119.914 -0.031 0.000 2.999 119 V HA -0.134 3.986 4.120 -0.000 0.000 0.307 119 V C 1.329 177.409 176.094 -0.023 0.000 1.084 119 V CA 0.685 62.974 62.300 -0.019 0.000 1.155 119 V CB 1.258 33.076 31.823 -0.009 0.000 0.975 119 V HN 0.797 nan 8.190 nan 0.000 0.490 120 Q N 0.966 120.754 119.800 -0.021 0.000 2.061 120 Q HA 0.009 4.349 4.340 -0.000 0.000 0.195 120 Q C 1.069 177.062 176.000 -0.011 0.000 0.967 120 Q CA 1.322 57.109 55.803 -0.026 0.000 0.829 120 Q CB 0.444 29.168 28.738 -0.024 0.000 0.900 120 Q HN 0.848 nan 8.270 nan 0.000 0.450 131 I N 5.420 125.994 120.570 0.007 0.000 2.436 131 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 131 I C -0.545 175.573 176.117 0.002 0.000 1.010 131 I CA -1.019 60.289 61.300 0.015 0.000 1.098 131 I CB 1.300 39.306 38.000 0.010 0.000 1.266 131 I HN 0.379 nan 8.210 nan 0.000 0.434 132 L N 5.668 126.896 121.223 0.009 0.000 2.333 132 L HA 0.843 5.183 4.340 -0.000 0.000 0.263 132 L C -0.041 176.808 176.870 -0.035 0.000 1.014 132 L CA -1.134 53.685 54.840 -0.034 0.000 0.820 132 L CB 1.400 43.407 42.059 -0.086 0.000 1.352 132 L HN 0.370 nan 8.230 nan 0.000 0.421 133 V N -1.448 118.440 119.914 -0.043 0.000 3.133 133 V HA 0.279 4.399 4.120 -0.000 0.000 0.305 133 V C 0.133 176.200 176.094 -0.044 0.000 1.084 133 V CA -0.532 61.755 62.300 -0.022 0.000 1.089 133 V CB 0.770 32.598 31.823 0.008 0.000 1.073 133 V HN 0.978 nan 8.190 nan 0.000 0.477 134 D N 1.219 121.606 120.400 -0.021 0.000 2.354 134 D HA -0.076 4.564 4.640 -0.000 0.000 0.238 134 D C 1.179 177.477 176.300 -0.003 0.000 1.250 134 D CA 0.507 54.489 54.000 -0.030 0.000 0.911 134 D CB 1.197 41.992 40.800 -0.008 0.000 1.163 134 D HN 0.873 nan 8.370 nan 0.000 0.456 135 T N -1.118 113.432 114.554 -0.008 0.000 2.915 135 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 135 T C 1.145 175.889 174.700 0.075 0.000 1.071 135 T CA 1.491 63.624 62.100 0.055 0.000 1.132 135 T CB -0.226 68.663 68.868 0.035 0.000 0.878 135 T HN 0.285 nan 8.240 nan 0.000 0.479 136 D N 0.912 121.329 120.400 0.029 0.000 2.097 136 D HA -0.043 4.597 4.640 -0.000 0.000 0.195 136 D C 2.361 178.669 176.300 0.013 0.000 0.989 136 D CA 1.614 55.620 54.000 0.010 0.000 0.827 136 D CB -0.702 40.098 40.800 -0.000 0.000 0.966 136 D HN 0.411 nan 8.370 nan 0.000 0.456 137 T N -0.337 114.237 114.554 0.032 0.000 2.746 137 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 137 T C 1.762 176.499 174.700 0.062 0.000 1.039 137 T CA 1.098 63.219 62.100 0.034 0.000 1.142 137 T CB -0.453 68.434 68.868 0.032 0.000 0.866 137 T HN 0.238 nan 8.240 nan 0.000 0.444 138 Y N 1.783 122.061 120.300 -0.037 0.000 2.200 138 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 138 Y C 2.160 178.046 175.900 -0.023 0.000 1.137 138 Y CA 0.495 58.575 58.100 -0.034 0.000 1.163 138 Y CB -0.573 37.860 38.460 -0.045 0.000 0.988 138 Y HN -0.017 nan 8.280 nan 0.000 0.518 139 V N -0.515 119.261 119.914 -0.230 0.000 2.626 139 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 139 V C 2.401 178.376 176.094 -0.199 0.000 1.067 139 V CA 2.153 64.275 62.300 -0.296 0.000 1.081 139 V CB -1.038 30.702 31.823 -0.138 0.000 0.686 139 V HN 0.493 nan 8.190 nan 0.000 0.468 140 T N -0.278 114.206 114.554 -0.118 0.000 2.674 140 T HA -0.213 4.137 4.350 -0.000 0.000 0.265 140 T C 2.122 176.771 174.700 -0.085 0.000 1.039 140 T CA 1.742 63.795 62.100 -0.078 0.000 1.150 140 T CB -0.131 68.715 68.868 -0.038 0.000 0.864 140 T HN 0.424 nan 8.240 nan 0.000 0.427 141 R N 0.388 120.833 120.500 -0.092 0.000 2.119 141 R HA -0.131 4.209 4.340 -0.000 0.000 0.246 141 R C 2.414 178.655 176.300 -0.099 0.000 1.146 141 R CA 2.012 58.068 56.100 -0.073 0.000 0.962 141 R CB -0.518 29.763 30.300 -0.032 0.000 0.863 141 R HN 0.574 nan 8.270 nan 0.000 0.442 142 I N -0.946 119.493 120.570 -0.218 0.000 2.716 142 I HA -0.031 4.139 4.170 -0.000 0.000 0.259 142 I C 2.166 178.223 176.117 -0.101 0.000 1.172 142 I CA 1.059 62.251 61.300 -0.180 0.000 1.478 142 I CB -0.067 37.748 38.000 -0.308 0.000 1.104 142 I HN -0.105 nan 8.210 nan 0.000 0.439 143 R N 1.155 121.592 120.500 -0.104 0.000 2.066 143 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 143 R C 2.387 178.671 176.300 -0.027 0.000 1.131 143 R CA 1.482 57.545 56.100 -0.062 0.000 0.955 143 R CB -0.492 29.768 30.300 -0.067 0.000 0.851 143 R HN 0.516 nan 8.270 nan 0.000 0.432 144 A N 0.870 123.676 122.820 -0.023 0.000 1.873 144 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 144 A C 2.370 179.972 177.584 0.029 0.000 1.193 144 A CA 2.103 54.139 52.037 -0.000 0.000 0.629 144 A CB -1.127 17.871 19.000 -0.004 0.000 0.826 144 A HN 0.553 nan 8.150 nan 0.000 0.447 145 A N -0.759 122.095 122.820 0.057 0.000 1.865 145 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 145 A C 2.264 179.916 177.584 0.112 0.000 1.191 145 A CA 2.063 54.187 52.037 0.145 0.000 0.623 145 A CB -1.197 17.953 19.000 0.251 0.000 0.826 145 A HN 0.507 nan 8.150 nan 0.000 0.444 146 V N 0.077 120.023 119.914 0.053 0.000 2.332 146 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 146 V C 2.664 178.778 176.094 0.033 0.000 1.055 146 V CA 2.439 64.759 62.300 0.034 0.000 1.038 146 V CB -0.942 30.884 31.823 0.004 0.000 0.651 146 V HN 0.687 nan 8.190 nan 0.000 0.450 147 Q N -0.449 119.364 119.800 0.023 0.000 2.172 147 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 147 Q C 2.406 178.423 176.000 0.029 0.000 0.964 147 Q CA 1.328 57.143 55.803 0.019 0.000 0.855 147 Q CB -0.374 28.368 28.738 0.007 0.000 0.918 147 Q HN 0.661 nan 8.270 nan 0.000 0.444 148 A N 2.244 125.087 122.820 0.039 0.000 1.908 148 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 148 A C 2.128 179.743 177.584 0.052 0.000 1.181 148 A CA 1.821 53.883 52.037 0.041 0.000 0.627 148 A CB -0.537 18.490 19.000 0.046 0.000 0.818 148 A HN 0.407 nan 8.150 nan 0.000 0.445 149 R N -0.731 119.813 120.500 0.073 0.000 2.093 149 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 149 R C 2.016 178.351 176.300 0.058 0.000 1.101 149 R CA 1.482 57.632 56.100 0.083 0.000 0.979 149 R CB -0.531 29.839 30.300 0.115 0.000 0.877 149 R HN 0.543 nan 8.270 nan 0.000 0.441 150 Q N 0.286 120.114 119.800 0.046 0.000 2.226 150 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 150 Q C 2.157 178.174 176.000 0.028 0.000 0.975 150 Q CA 1.403 57.227 55.803 0.034 0.000 0.866 150 Q CB 0.031 28.784 28.738 0.026 0.000 0.915 150 Q HN 0.348 nan 8.270 nan 0.000 0.440 151 R N 0.626 121.142 120.500 0.027 0.000 2.148 151 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 151 R C 1.907 178.220 176.300 0.023 0.000 1.088 151 R CA 0.911 57.024 56.100 0.021 0.000 0.985 151 R CB 0.098 30.410 30.300 0.019 0.000 0.880 151 R HN 0.369 nan 8.270 nan 0.000 0.451 152 I N -4.295 116.293 120.570 0.029 0.000 3.956 152 I HA 0.422 4.592 4.170 -0.000 0.000 0.333 152 I C 0.709 176.845 176.117 0.031 0.000 1.302 152 I CA 0.357 61.674 61.300 0.029 0.000 1.122 152 I CB 0.777 38.796 38.000 0.031 0.000 1.013 152 I HN 0.154 nan 8.210 nan 0.000 0.405 153 G N 2.015 110.835 108.800 0.032 0.000 2.176 153 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 153 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 153 G C 0.182 175.105 174.900 0.039 0.000 1.024 153 G CA 0.480 45.599 45.100 0.032 0.000 0.755 153 G HN 0.606 nan 8.290 nan 0.000 0.507 154 S N -0.753 114.977 115.700 0.050 0.000 2.525 154 S HA 0.513 4.983 4.470 -0.000 0.000 0.278 154 S C 0.919 175.560 174.600 0.068 0.000 1.234 154 S CA -0.195 58.043 58.200 0.063 0.000 1.058 154 S CB 1.046 64.293 63.200 0.080 0.000 0.983 154 S HN 0.146 nan 8.310 nan 0.000 0.495 155 D N 3.083 123.522 120.400 0.066 0.000 2.349 155 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 155 D C 0.692 177.038 176.300 0.078 0.000 1.029 155 D CA 0.091 54.129 54.000 0.063 0.000 0.879 155 D CB -0.240 40.591 40.800 0.052 0.000 0.906 155 D HN 0.637 nan 8.370 nan 0.000 0.528 156 I N 1.268 121.905 120.570 0.110 0.000 2.989 156 I HA -0.186 3.984 4.170 -0.000 0.000 0.311 156 I C -0.164 176.009 176.117 0.093 0.000 1.221 156 I CA 0.173 61.564 61.300 0.152 0.000 1.449 156 I CB 0.661 38.825 38.000 0.272 0.000 1.325 156 I HN -0.333 nan 8.210 nan 0.000 0.557 157 V N 8.622 128.572 119.914 0.059 0.000 2.455 157 V HA 0.094 4.214 4.120 -0.000 0.000 0.273 157 V C 0.107 176.114 176.094 -0.145 0.000 1.045 157 V CA -0.448 61.846 62.300 -0.008 0.000 0.976 157 V CB 1.101 32.928 31.823 0.006 0.000 0.993 157 V HN 0.435 nan 8.190 nan 0.000 0.475 158 V N 7.567 127.372 119.914 -0.182 0.000 2.368 158 V HA 0.357 4.477 4.120 -0.000 0.000 0.266 158 V C 0.177 176.147 176.094 -0.206 0.000 1.045 158 V CA -0.183 61.883 62.300 -0.389 0.000 0.899 158 V CB 0.924 32.588 31.823 -0.266 0.000 1.006 158 V HN 0.621 nan 8.190 nan 0.000 0.470 159 I N 4.420 124.850 120.570 -0.232 0.000 2.331 159 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 159 I C 0.622 176.778 176.117 0.065 0.000 0.998 159 I CA -0.291 61.004 61.300 -0.010 0.000 1.267 159 I CB 1.467 39.538 38.000 0.118 0.000 1.386 159 I HN 0.619 nan 8.210 nan 0.000 0.476 160 A N 7.158 130.066 122.820 0.146 0.000 2.252 160 A HA 0.583 4.903 4.320 -0.000 0.000 0.309 160 A C -0.089 177.635 177.584 0.233 0.000 1.285 160 A CA -0.500 51.684 52.037 0.245 0.000 0.900 160 A CB 0.407 19.612 19.000 0.342 0.000 1.157 160 A HN 0.841 nan 8.150 nan 0.000 0.536 161 R N 1.647 122.231 120.500 0.140 0.000 2.514 161 R HA 0.653 4.993 4.340 -0.000 0.000 0.301 161 R C -0.818 175.370 176.300 -0.187 0.000 0.962 161 R CA -0.051 55.950 56.100 -0.165 0.000 0.882 161 R CB 1.584 31.521 30.300 -0.605 0.000 1.143 161 R HN 0.547 nan 8.270 nan 0.000 0.452 162 T N 1.537 115.960 114.554 -0.218 0.000 2.848 162 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 162 T C -0.651 173.924 174.700 -0.208 0.000 0.995 162 T CA -0.720 61.209 62.100 -0.284 0.000 0.970 162 T CB 1.182 69.920 68.868 -0.217 0.000 0.976 162 T HN 0.702 nan 8.240 nan 0.000 0.441 163 D N 2.825 123.096 120.400 -0.215 0.000 2.427 163 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 163 D C 1.642 177.899 176.300 -0.071 0.000 1.157 163 D CA 0.144 54.067 54.000 -0.128 0.000 0.828 163 D CB 0.647 41.372 40.800 -0.124 0.000 0.974 163 D HN 0.637 nan 8.370 nan 0.000 0.498 164 S N -0.056 115.597 115.700 -0.079 0.000 2.496 164 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 164 S C 1.948 176.586 174.600 0.063 0.000 0.996 164 S CA -0.099 58.090 58.200 -0.020 0.000 0.927 164 S CB 0.016 63.153 63.200 -0.106 0.000 0.774 164 S HN 0.143 nan 8.310 nan 0.000 0.524 165 L N 2.018 123.269 121.223 0.046 0.000 1.997 165 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 165 L C 2.721 179.633 176.870 0.071 0.000 1.074 165 L CA 2.103 56.991 54.840 0.081 0.000 0.763 165 L CB -1.077 41.040 42.059 0.097 0.000 0.890 165 L HN 0.366 nan 8.230 nan 0.000 0.434 166 Q N -1.483 118.347 119.800 0.050 0.000 2.112 166 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 166 Q C 1.922 177.939 176.000 0.029 0.000 0.987 166 Q CA 2.661 58.485 55.803 0.034 0.000 0.858 166 Q CB -0.090 28.660 28.738 0.021 0.000 0.905 166 Q HN 0.839 nan 8.270 nan 0.000 0.420 167 T N -3.770 110.821 114.554 0.063 0.000 2.988 167 T HA -0.023 4.327 4.350 -0.000 0.000 0.240 167 T C 1.000 175.629 174.700 -0.119 0.000 1.014 167 T CA 0.731 62.836 62.100 0.008 0.000 1.155 167 T CB -0.275 68.636 68.868 0.072 0.000 0.872 167 T HN 0.257 nan 8.240 nan 0.000 0.440 168 H N 1.491 120.557 119.070 -0.008 0.000 2.542 168 H HA 0.590 5.146 4.556 -0.000 0.000 0.283 168 H C 1.257 176.591 175.328 0.009 0.000 1.059 168 H CA -0.073 55.972 56.048 -0.005 0.000 1.162 168 H CB -0.003 29.748 29.762 -0.018 0.000 1.539 168 H HN 0.782 nan 8.280 nan 0.000 0.543 169 G N 0.147 109.008 108.800 0.101 0.000 2.846 169 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.660 169 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.660 169 G C 0.487 175.467 174.900 0.134 0.000 1.464 169 G CA 0.058 45.222 45.100 0.108 0.000 0.891 169 G HN 0.349 nan 8.290 nan 0.000 0.552 170 Y N 0.796 121.120 120.300 0.040 0.000 2.128 170 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 170 Y C 2.829 178.755 175.900 0.044 0.000 1.154 170 Y CA 2.825 60.949 58.100 0.041 0.000 1.149 170 Y CB -0.040 38.441 38.460 0.036 0.000 0.976 170 Y HN 0.612 nan 8.280 nan 0.000 0.505 171 E N 0.373 120.552 120.200 -0.035 0.000 2.058 171 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 171 E C 2.089 178.621 176.600 -0.113 0.000 0.997 171 E CA 1.617 57.951 56.400 -0.109 0.000 0.801 171 E CB -0.522 29.184 29.700 0.011 0.000 0.746 171 E HN 0.608 nan 8.360 nan 0.000 0.450 172 E N 1.049 121.227 120.200 -0.037 0.000 2.023 172 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 172 E C 2.113 178.665 176.600 -0.079 0.000 1.003 172 E CA 1.818 58.201 56.400 -0.029 0.000 0.809 172 E CB -0.412 29.314 29.700 0.045 0.000 0.755 172 E HN 0.023 nan 8.360 nan 0.000 0.449 173 S N -0.671 114.975 115.700 -0.090 0.000 2.407 173 S HA -0.262 4.208 4.470 -0.000 0.000 0.244 173 S C 1.968 176.496 174.600 -0.120 0.000 1.077 173 S CA 1.872 60.009 58.200 -0.104 0.000 1.159 173 S CB -0.727 62.413 63.200 -0.101 0.000 1.045 173 S HN 0.251 nan 8.310 nan 0.000 0.438 174 V N 1.628 121.394 119.914 -0.247 0.000 2.548 174 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 174 V C 2.477 178.520 176.094 -0.085 0.000 1.055 174 V CA 1.334 63.524 62.300 -0.184 0.000 1.065 174 V CB -1.323 30.301 31.823 -0.331 0.000 0.681 174 V HN 0.554 nan 8.190 nan 0.000 0.462 175 A N 0.836 123.604 122.820 -0.087 0.000 1.851 175 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 175 A C 2.393 179.970 177.584 -0.011 0.000 1.195 175 A CA 1.996 54.006 52.037 -0.046 0.000 0.622 175 A CB -0.549 18.426 19.000 -0.041 0.000 0.831 175 A HN 0.488 nan 8.150 nan 0.000 0.444 176 R N -0.661 119.842 120.500 0.005 0.000 2.127 176 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 176 R C 2.032 178.436 176.300 0.174 0.000 1.134 176 R CA 1.371 57.525 56.100 0.089 0.000 0.975 176 R CB -0.537 29.778 30.300 0.025 0.000 0.865 176 R HN 0.533 nan 8.270 nan 0.000 0.447 177 L N -0.054 121.249 121.223 0.133 0.000 2.095 177 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 177 L C 2.619 179.532 176.870 0.071 0.000 1.080 177 L CA 0.991 55.965 54.840 0.224 0.000 0.759 177 L CB -0.306 41.935 42.059 0.302 0.000 0.914 177 L HN 0.086 nan 8.230 nan 0.000 0.439 178 R N 0.199 120.693 120.500 -0.010 0.000 2.083 178 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 178 R C 2.371 178.575 176.300 -0.160 0.000 1.137 178 R CA 1.548 57.569 56.100 -0.132 0.000 0.951 178 R CB -0.594 29.654 30.300 -0.087 0.000 0.851 178 R HN 0.345 nan 8.270 nan 0.000 0.434 179 A N 0.983 123.759 122.820 -0.074 0.000 1.972 179 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 179 A C 2.287 179.814 177.584 -0.096 0.000 1.169 179 A CA 1.651 53.646 52.037 -0.070 0.000 0.635 179 A CB -0.439 18.549 19.000 -0.020 0.000 0.810 179 A HN 0.423 nan 8.150 nan 0.000 0.446 180 A N -0.461 122.324 122.820 -0.058 0.000 1.970 180 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 180 A C 2.196 179.688 177.584 -0.155 0.000 1.170 180 A CA 1.271 53.266 52.037 -0.071 0.000 0.645 180 A CB -0.427 18.626 19.000 0.088 0.000 0.816 180 A HN 0.544 nan 8.150 nan 0.000 0.447 181 R N 0.099 120.341 120.500 -0.430 0.000 2.073 181 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 181 R C 1.104 177.118 176.300 -0.476 0.000 1.134 181 R CA 1.958 57.514 56.100 -0.906 0.000 0.952 181 R CB -0.377 28.986 30.300 -1.561 0.000 0.850 181 R HN 0.404 nan 8.270 nan 0.000 0.433 182 D N 0.362 120.564 120.400 -0.329 0.000 2.178 182 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 182 D C 1.477 177.687 176.300 -0.149 0.000 0.980 182 D CA 1.425 55.300 54.000 -0.208 0.000 0.842 182 D CB -0.127 40.577 40.800 -0.159 0.000 0.948 182 D HN 0.412 nan 8.370 nan 0.000 0.472 183 A N -0.436 122.300 122.820 -0.140 0.000 2.208 183 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 183 A C 1.676 179.211 177.584 -0.081 0.000 1.161 183 A CA 1.080 53.054 52.037 -0.106 0.000 0.782 183 A CB 0.040 18.968 19.000 -0.121 0.000 0.816 183 A HN 0.276 nan 8.150 nan 0.000 0.477 184 G N -2.444 106.308 108.800 -0.080 0.000 2.164 184 G HA2 0.233 4.193 3.960 -0.000 0.000 0.154 184 G HA3 0.233 4.193 3.960 -0.000 0.000 0.154 184 G C 0.272 175.190 174.900 0.030 0.000 1.014 184 G CA -0.003 45.078 45.100 -0.033 0.000 0.683 184 G HN 1.345 nan 8.290 nan 0.000 0.500 185 A N 0.109 122.974 122.820 0.075 0.000 2.371 185 A HA 0.609 4.929 4.320 -0.000 0.000 0.257 185 A C 1.021 178.862 177.584 0.428 0.000 1.089 185 A CA 0.607 52.768 52.037 0.206 0.000 0.794 185 A CB 0.433 19.599 19.000 0.275 0.000 1.029 185 A HN 0.155 nan 8.150 nan 0.000 0.488 186 D N 0.107 120.681 120.400 0.290 0.000 2.355 186 D HA 0.151 4.791 4.640 -0.000 0.000 0.206 186 D C -0.101 176.234 176.300 0.060 0.000 1.010 186 D CA 0.942 55.110 54.000 0.280 0.000 0.875 186 D CB 0.511 41.372 40.800 0.102 0.000 0.966 186 D HN 0.217 nan 8.370 nan 0.000 0.512 187 V N 0.401 120.229 119.914 -0.145 0.000 2.789 187 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 187 V C 0.335 175.993 176.094 -0.727 0.000 1.073 187 V CA -1.089 60.872 62.300 -0.564 0.000 0.921 187 V CB 2.152 33.812 31.823 -0.271 0.000 1.009 187 V HN 0.037 nan 8.190 nan 0.000 0.426 188 G N 1.826 109.918 108.800 -1.180 0.000 2.389 188 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 188 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 188 G C -1.184 173.669 174.900 -0.078 0.000 1.137 188 G CA -0.355 44.425 45.100 -0.533 0.000 0.870 188 G HN 0.703 nan 8.290 nan 0.000 0.496 189 F N 3.575 123.469 119.950 -0.093 0.000 2.949 189 F HA 0.363 4.890 4.527 -0.000 0.000 0.376 189 F C -0.665 175.098 175.800 -0.062 0.000 1.205 189 F CA -1.116 56.819 58.000 -0.109 0.000 1.155 189 F CB 0.867 39.768 39.000 -0.165 0.000 1.495 189 F HN 0.212 nan 8.300 nan 0.000 0.551 190 L N 5.094 126.535 121.223 0.363 0.000 2.315 190 L HA 0.221 4.561 4.340 -0.000 0.000 0.283 190 L C -0.171 176.872 176.870 0.288 0.000 1.089 190 L CA -0.035 54.955 54.840 0.249 0.000 0.833 190 L CB 0.879 43.065 42.059 0.212 0.000 1.170 190 L HN 0.624 nan 8.230 nan 0.000 0.442 191 E N 3.616 123.924 120.200 0.181 0.000 2.223 191 E HA 0.408 4.758 4.350 -0.000 0.000 0.282 191 E C 0.576 177.223 176.600 0.078 0.000 1.046 191 E CA 0.537 57.019 56.400 0.137 0.000 0.857 191 E CB 0.805 30.486 29.700 -0.032 0.000 1.055 191 E HN 0.733 nan 8.360 nan 0.000 0.409 192 G N 4.915 113.756 108.800 0.068 0.000 2.165 192 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 192 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 192 G C 0.258 175.185 174.900 0.046 0.000 1.035 192 G CA -0.135 44.989 45.100 0.039 0.000 0.744 192 G HN 0.612 nan 8.290 nan 0.000 0.501 193 I N 0.679 121.281 120.570 0.054 0.000 3.015 193 I HA -0.080 4.090 4.170 -0.000 0.000 0.309 193 I C 1.751 177.889 176.117 0.036 0.000 1.229 193 I CA 1.434 62.774 61.300 0.067 0.000 1.430 193 I CB 0.635 38.680 38.000 0.075 0.000 1.347 193 I HN 0.213 nan 8.210 nan 0.000 0.544 194 T N 3.937 118.510 114.554 0.032 0.000 3.065 194 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 194 T C 0.391 175.091 174.700 0.001 0.000 1.099 194 T CA 0.704 62.812 62.100 0.013 0.000 1.063 194 T CB 0.028 68.903 68.868 0.012 0.000 0.948 194 T HN 0.860 nan 8.240 nan 0.000 0.506 195 S N -0.559 115.142 115.700 0.001 0.000 2.636 195 S HA 0.382 4.852 4.470 -0.000 0.000 0.268 195 S C 0.334 174.941 174.600 0.011 0.000 1.159 195 S CA -1.124 57.074 58.200 -0.003 0.000 0.815 195 S CB 1.112 64.299 63.200 -0.022 0.000 1.130 195 S HN 0.241 nan 8.310 nan 0.000 0.471 196 R N 0.370 120.876 120.500 0.011 0.000 2.240 196 R HA 0.141 4.481 4.340 -0.000 0.000 0.203 196 R C 0.841 177.143 176.300 0.003 0.000 1.011 196 R CA 1.081 57.196 56.100 0.025 0.000 1.007 196 R CB -0.468 29.848 30.300 0.027 0.000 0.911 196 R HN 0.679 nan 8.270 nan 0.000 0.468 197 E N 1.417 121.604 120.200 -0.023 0.000 2.158 197 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 197 E C 1.925 178.477 176.600 -0.079 0.000 0.982 197 E CA 0.877 57.248 56.400 -0.047 0.000 0.823 197 E CB -0.117 29.551 29.700 -0.054 0.000 0.766 197 E HN 0.224 nan 8.360 nan 0.000 0.468 198 M N 0.691 120.238 119.600 -0.089 0.000 2.067 198 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 198 M C 2.232 178.525 176.300 -0.011 0.000 1.069 198 M CA 1.913 57.135 55.300 -0.130 0.000 1.117 198 M CB -0.101 32.434 32.600 -0.108 0.000 1.334 198 M HN 0.208 nan 8.290 nan 0.000 0.407 199 A N 0.440 123.301 122.820 0.067 0.000 1.948 199 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 199 A C 2.102 179.658 177.584 -0.047 0.000 1.177 199 A CA 1.852 53.980 52.037 0.152 0.000 0.636 199 A CB -0.781 18.396 19.000 0.296 0.000 0.815 199 A HN 0.607 nan 8.150 nan 0.000 0.449 200 R N -1.602 118.869 120.500 -0.047 0.000 2.235 200 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 200 R C 2.226 178.484 176.300 -0.070 0.000 1.059 200 R CA 1.367 57.415 56.100 -0.086 0.000 0.997 200 R CB -0.030 30.237 30.300 -0.054 0.000 0.884 200 R HN 0.665 nan 8.270 nan 0.000 0.462 201 Q N -0.064 119.715 119.800 -0.036 0.000 2.387 201 Q HA 0.001 4.341 4.340 -0.000 0.000 0.212 201 Q C 1.772 177.837 176.000 0.109 0.000 0.925 201 Q CA 0.762 56.570 55.803 0.008 0.000 0.901 201 Q CB 0.456 29.161 28.738 -0.055 0.000 1.020 201 Q HN 0.051 nan 8.270 nan 0.000 0.545 202 V N 0.738 120.752 119.914 0.167 0.000 2.720 202 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 202 V C 2.020 178.166 176.094 0.086 0.000 1.082 202 V CA 1.352 63.793 62.300 0.236 0.000 1.101 202 V CB -0.541 31.449 31.823 0.279 0.000 0.693 202 V HN 0.310 nan 8.190 nan 0.000 0.479 203 I N -0.450 120.091 120.570 -0.048 0.000 2.500 203 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 203 I C 2.589 178.680 176.117 -0.042 0.000 1.142 203 I CA 1.346 62.564 61.300 -0.136 0.000 1.451 203 I CB -0.076 37.720 38.000 -0.340 0.000 1.093 203 I HN 0.308 nan 8.210 nan 0.000 0.430 204 Q N 0.347 120.139 119.800 -0.013 0.000 2.204 204 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 204 Q C 1.538 177.565 176.000 0.046 0.000 0.946 204 Q CA 1.002 56.812 55.803 0.012 0.000 0.859 204 Q CB 0.228 28.969 28.738 0.006 0.000 0.946 204 Q HN 0.358 nan 8.270 nan 0.000 0.474 205 D N 0.845 121.291 120.400 0.076 0.000 2.133 205 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 205 D C 0.619 176.971 176.300 0.087 0.000 0.997 205 D CA 1.159 55.214 54.000 0.092 0.000 0.840 205 D CB 0.072 40.956 40.800 0.140 0.000 0.947 205 D HN 0.266 nan 8.370 nan 0.000 0.452 206 L N 0.503 121.797 121.223 0.118 0.000 3.084 206 L HA 0.377 4.717 4.340 -0.000 0.000 0.238 206 L C 0.197 177.170 176.870 0.172 0.000 1.327 206 L CA -0.650 54.300 54.840 0.184 0.000 1.094 206 L CB 0.434 42.690 42.059 0.327 0.000 1.477 206 L HN -0.168 nan 8.230 nan 0.000 0.514 207 A N 0.018 122.899 122.820 0.101 0.000 2.540 207 A HA 0.424 4.744 4.320 -0.000 0.000 0.239 207 A C 1.488 179.135 177.584 0.105 0.000 1.061 207 A CA 0.759 52.841 52.037 0.076 0.000 0.758 207 A CB -0.063 18.962 19.000 0.042 0.000 0.991 207 A HN 0.815 nan 8.150 nan 0.000 0.502 208 G N 0.080 108.940 108.800 0.101 0.000 2.162 208 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 208 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 208 G C -0.200 174.833 174.900 0.222 0.000 0.976 208 G CA 0.719 45.891 45.100 0.120 0.000 0.655 208 G HN 1.673 nan 8.290 nan 0.000 0.533 209 W N 1.681 122.985 121.300 0.006 0.000 2.619 209 W HA 0.656 5.316 4.660 -0.000 0.000 0.327 209 W C -2.451 174.082 176.519 0.024 0.000 1.027 209 W CA -3.032 54.322 57.345 0.014 0.000 1.233 209 W CB 1.299 30.767 29.460 0.014 0.000 1.370 209 W HN -0.002 nan 8.180 nan 0.000 0.453 210 P HA 0.111 nan 4.420 nan 0.000 0.265 210 P C -0.825 176.183 177.300 -0.485 0.000 1.187 210 P CA 0.478 63.398 63.100 -0.300 0.000 0.766 210 P CB 0.597 32.154 31.700 -0.237 0.000 0.820 211 L N 2.447 123.548 121.223 -0.202 0.000 2.370 211 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 211 L C -0.295 176.597 176.870 0.036 0.000 1.002 211 L CA -1.062 53.730 54.840 -0.081 0.000 0.818 211 L CB 2.047 44.165 42.059 0.098 0.000 1.325 211 L HN 0.254 nan 8.230 nan 0.000 0.418 212 L N 3.008 124.132 121.223 -0.165 0.000 2.317 212 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 212 L C -1.071 175.308 176.870 -0.819 0.000 1.024 212 L CA -0.721 53.827 54.840 -0.488 0.000 0.810 212 L CB 1.680 43.343 42.059 -0.659 0.000 1.240 212 L HN 0.427 nan 8.230 nan 0.000 0.427 213 L N 4.973 125.549 121.223 -1.079 0.000 2.272 213 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 213 L C -0.541 175.792 176.870 -0.895 0.000 1.032 213 L CA -0.029 54.115 54.840 -1.160 0.000 0.810 213 L CB 0.983 42.228 42.059 -1.358 0.000 1.205 213 L HN 0.634 nan 8.230 nan 0.000 0.422 214 N N 5.402 123.645 118.700 -0.762 0.000 2.437 214 N HA 0.227 4.967 4.740 -0.000 0.000 0.243 214 N C -0.785 174.501 175.510 -0.373 0.000 1.041 214 N CA -0.219 52.484 53.050 -0.578 0.000 0.940 214 N CB 0.416 38.692 38.487 -0.353 0.000 1.133 214 N HN 0.453 nan 8.380 nan 0.000 0.506 215 M N 4.371 123.738 119.600 -0.388 0.000 2.589 215 M HA 0.233 4.713 4.480 -0.000 0.000 0.340 215 M C -1.123 175.163 176.300 -0.024 0.000 1.308 215 M CA -0.629 54.560 55.300 -0.185 0.000 1.332 215 M CB 0.054 32.568 32.600 -0.143 0.000 1.219 215 M HN 0.146 nan 8.290 nan 0.000 0.467 216 V N 3.644 123.528 119.914 -0.049 0.000 2.293 216 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 216 V C 0.405 176.432 176.094 -0.111 0.000 1.021 216 V CA -0.955 61.324 62.300 -0.035 0.000 0.815 216 V CB 0.769 32.560 31.823 -0.053 0.000 1.025 216 V HN 0.633 nan 8.190 nan 0.000 0.448 217 E N 4.075 124.174 120.200 -0.169 0.000 2.437 217 E HA 0.148 4.498 4.350 -0.000 0.000 0.263 217 E C 0.385 176.736 176.600 -0.415 0.000 1.030 217 E CA 0.297 56.459 56.400 -0.396 0.000 0.934 217 E CB 0.060 29.354 29.700 -0.677 0.000 0.943 217 E HN 0.793 nan 8.360 nan 0.000 0.444 218 H N -1.165 117.880 119.070 -0.042 0.000 3.164 218 H HA -0.114 4.442 4.556 -0.000 0.000 0.223 218 H C 0.310 175.604 175.328 -0.058 0.000 1.177 218 H CA 0.728 56.746 56.048 -0.050 0.000 1.120 218 H CB -1.725 28.001 29.762 -0.061 0.000 1.192 218 H HN 0.638 nan 8.280 nan 0.000 0.313 219 G N -0.702 108.100 108.800 0.004 0.000 3.234 219 G HA2 0.624 4.584 3.960 -0.000 0.000 0.159 219 G HA3 0.624 4.584 3.960 -0.000 0.000 0.159 219 G C 1.114 176.011 174.900 -0.004 0.000 1.175 219 G CA 0.081 45.178 45.100 -0.005 0.000 0.900 219 G HN 0.289 nan 8.290 nan 0.000 0.621 220 A N -0.571 122.245 122.820 -0.007 0.000 1.851 220 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 220 A C 1.575 179.155 177.584 -0.007 0.000 1.195 220 A CA 2.037 54.072 52.037 -0.002 0.000 0.622 220 A CB -1.393 17.609 19.000 0.004 0.000 0.831 220 A HN 0.582 nan 8.150 nan 0.000 0.444 221 T N 3.135 117.678 114.554 -0.019 0.000 2.817 221 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 221 T C -2.155 172.527 174.700 -0.029 0.000 0.958 221 T CA -0.689 61.395 62.100 -0.027 0.000 1.157 221 T CB 0.680 69.515 68.868 -0.055 0.000 0.898 221 T HN 0.365 nan 8.240 nan 0.000 0.536 222 P HA 0.188 nan 4.420 nan 0.000 0.274 222 P C -0.527 176.762 177.300 -0.018 0.000 1.246 222 P CA -0.626 62.467 63.100 -0.012 0.000 0.795 222 P CB 0.533 32.234 31.700 0.002 0.000 1.006 223 S N 0.985 116.674 115.700 -0.018 0.000 2.466 223 S HA 0.208 4.678 4.470 -0.000 0.000 0.286 223 S C 0.462 175.071 174.600 0.016 0.000 1.221 223 S CA -0.003 58.190 58.200 -0.012 0.000 1.091 223 S CB -1.041 62.148 63.200 -0.019 0.000 0.956 223 S HN 0.232 nan 8.310 nan 0.000 0.501 224 I N 3.247 123.834 120.570 0.028 0.000 2.389 224 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 224 I C 0.704 176.875 176.117 0.089 0.000 0.999 224 I CA -0.404 60.924 61.300 0.046 0.000 1.129 224 I CB 1.783 39.806 38.000 0.039 0.000 1.288 224 I HN 0.573 nan 8.210 nan 0.000 0.444 225 S N 4.551 120.306 115.700 0.092 0.000 2.608 225 S HA 0.356 4.826 4.470 -0.000 0.000 0.261 225 S C 1.370 176.076 174.600 0.176 0.000 1.314 225 S CA -0.075 58.208 58.200 0.137 0.000 0.992 225 S CB 1.291 64.541 63.200 0.083 0.000 0.935 225 S HN 0.720 nan 8.310 nan 0.000 0.564 226 A N 1.272 124.253 122.820 0.268 0.000 1.908 226 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 226 A C 2.409 179.999 177.584 0.010 0.000 1.181 226 A CA 1.921 54.144 52.037 0.311 0.000 0.627 226 A CB -1.730 17.537 19.000 0.443 0.000 0.818 226 A HN 1.317 nan 8.150 nan 0.000 0.445 227 A N -0.562 122.251 122.820 -0.012 0.000 1.898 227 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 227 A C 2.046 179.554 177.584 -0.126 0.000 1.181 227 A CA 1.790 53.762 52.037 -0.109 0.000 0.620 227 A CB -0.531 18.443 19.000 -0.043 0.000 0.819 227 A HN 0.671 nan 8.150 nan 0.000 0.442 228 E N -0.157 120.017 120.200 -0.044 0.000 2.031 228 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 228 E C 2.193 178.785 176.600 -0.014 0.000 0.994 228 E CA 1.043 57.431 56.400 -0.021 0.000 0.800 228 E CB -0.293 29.419 29.700 0.020 0.000 0.752 228 E HN 0.507 nan 8.360 nan 0.000 0.447 229 A N 1.468 124.313 122.820 0.041 0.000 1.958 229 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 229 A C 2.088 179.694 177.584 0.037 0.000 1.178 229 A CA 2.145 54.297 52.037 0.193 0.000 0.642 229 A CB -0.590 18.586 19.000 0.293 0.000 0.816 229 A HN 0.276 nan 8.150 nan 0.000 0.453 230 K N -0.389 119.733 120.400 -0.463 0.000 2.076 230 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 230 K C 2.044 178.487 176.600 -0.263 0.000 1.051 230 K CA 1.348 57.210 56.287 -0.709 0.000 0.949 230 K CB -0.207 31.554 32.500 -1.231 0.000 0.726 230 K HN 0.564 nan 8.250 nan 0.000 0.443 231 E N 0.452 120.535 120.200 -0.194 0.000 2.085 231 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 231 E C 1.993 178.547 176.600 -0.078 0.000 0.994 231 E CA 1.522 57.858 56.400 -0.107 0.000 0.801 231 E CB -0.028 29.623 29.700 -0.080 0.000 0.743 231 E HN 0.358 nan 8.360 nan 0.000 0.453 232 M N -1.484 118.080 119.600 -0.059 0.000 2.159 232 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 232 M C 1.667 177.871 176.300 -0.160 0.000 1.063 232 M CA 1.753 57.004 55.300 -0.081 0.000 1.110 232 M CB 0.312 32.893 32.600 -0.031 0.000 1.374 232 M HN 0.468 nan 8.290 nan 0.000 0.411 233 G N -1.353 107.358 108.800 -0.148 0.000 3.110 233 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.205 233 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.205 233 G C 0.066 174.896 174.900 -0.116 0.000 1.019 233 G CA -0.730 44.266 45.100 -0.174 0.000 0.826 233 G HN 0.290 nan 8.290 nan 0.000 0.481 234 F N 1.704 121.695 119.950 0.069 0.000 2.650 234 F HA 0.285 4.812 4.527 -0.000 0.000 0.355 234 F C 1.996 177.928 175.800 0.220 0.000 1.163 234 F CA 0.295 58.356 58.000 0.102 0.000 1.374 234 F CB 0.614 39.676 39.000 0.103 0.000 1.065 234 F HN -0.078 nan 8.300 nan 0.000 0.616 235 R N 1.866 122.515 120.500 0.248 0.000 2.307 235 R HA 0.364 4.704 4.340 -0.000 0.000 0.200 235 R C -0.310 175.806 176.300 -0.308 0.000 0.893 235 R CA 0.354 56.499 56.100 0.076 0.000 1.042 235 R CB 0.232 30.525 30.300 -0.011 0.000 1.059 235 R HN 0.514 nan 8.270 nan 0.000 0.530 236 I N 0.715 121.056 120.570 -0.381 0.000 2.656 236 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 236 I C -0.934 174.820 176.117 -0.606 0.000 1.144 236 I CA -0.874 60.069 61.300 -0.595 0.000 1.038 236 I CB 3.030 40.794 38.000 -0.394 0.000 1.244 236 I HN -0.190 nan 8.210 nan 0.000 0.420 237 I N 6.853 127.010 120.570 -0.689 0.000 2.465 237 I HA 0.572 4.742 4.170 -0.000 0.000 0.291 237 I C -0.958 174.702 176.117 -0.761 0.000 1.014 237 I CA -0.764 60.151 61.300 -0.642 0.000 1.093 237 I CB 1.685 39.450 38.000 -0.392 0.000 1.267 237 I HN 0.580 nan 8.210 nan 0.000 0.431 238 I N 3.521 123.575 120.570 -0.860 0.000 2.562 238 I HA 0.523 4.693 4.170 -0.000 0.000 0.301 238 I C -1.486 174.118 176.117 -0.854 0.000 1.003 238 I CA -0.388 60.450 61.300 -0.770 0.000 1.127 238 I CB 1.773 39.280 38.000 -0.821 0.000 1.304 238 I HN 0.417 nan 8.210 nan 0.000 0.446 239 F N 3.833 123.675 119.950 -0.179 0.000 2.449 239 F HA 0.441 4.968 4.527 -0.000 0.000 0.344 239 F C -1.928 173.902 175.800 0.049 0.000 1.180 239 F CA -1.537 56.417 58.000 -0.075 0.000 1.209 239 F CB 0.983 39.942 39.000 -0.068 0.000 1.440 239 F HN 0.343 nan 8.300 nan 0.000 0.526 240 P HA -0.179 nan 4.420 nan 0.000 0.220 240 P C 1.077 178.596 177.300 0.365 0.000 1.144 240 P CA 1.583 64.906 63.100 0.370 0.000 0.800 240 P CB 0.043 31.945 31.700 0.337 0.000 0.772 241 F N -1.896 118.147 119.950 0.155 0.000 2.706 241 F HA 0.358 4.885 4.527 -0.000 0.000 0.308 241 F C 2.050 177.909 175.800 0.100 0.000 1.095 241 F CA -0.049 58.018 58.000 0.111 0.000 1.244 241 F CB -0.039 39.010 39.000 0.083 0.000 1.063 241 F HN -0.199 nan 8.300 nan 0.000 0.582 242 A N 0.459 123.395 122.820 0.193 0.000 1.985 242 A HA -0.317 4.003 4.320 -0.000 0.000 0.223 242 A C 2.244 179.861 177.584 0.054 0.000 1.189 242 A CA 2.519 54.611 52.037 0.093 0.000 0.658 242 A CB -1.005 18.024 19.000 0.049 0.000 0.820 242 A HN 0.390 nan 8.150 nan 0.000 0.464 243 A N -1.670 121.175 122.820 0.043 0.000 1.963 243 A HA 0.404 4.724 4.320 -0.000 0.000 0.207 243 A C 2.051 179.636 177.584 0.003 0.000 1.243 243 A CA 0.675 52.758 52.037 0.077 0.000 0.728 243 A CB -0.296 18.816 19.000 0.187 0.000 0.895 243 A HN 0.376 nan 8.150 nan 0.000 0.467 244 L N -0.187 120.881 121.223 -0.259 0.000 2.056 244 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 244 L C 2.753 179.368 176.870 -0.425 0.000 1.078 244 L CA 1.125 55.622 54.840 -0.572 0.000 0.749 244 L CB -0.570 40.813 42.059 -1.127 0.000 0.901 244 L HN 0.496 nan 8.230 nan 0.000 0.433 245 G N 0.318 108.921 108.800 -0.329 0.000 2.484 245 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 245 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 245 G C -0.659 174.267 174.900 0.043 0.000 1.219 245 G CA 0.683 45.822 45.100 0.064 0.000 0.791 245 G HN 0.274 nan 8.290 nan 0.000 0.550 246 P HA -0.141 nan 4.420 nan 0.000 0.216 246 P C 2.237 179.558 177.300 0.035 0.000 1.154 246 P CA 2.227 65.354 63.100 0.045 0.000 0.865 246 P CB -0.169 31.561 31.700 0.049 0.000 0.789 247 A N -0.924 121.913 122.820 0.029 0.000 1.883 247 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 247 A C 2.361 179.955 177.584 0.017 0.000 1.186 247 A CA 2.113 54.176 52.037 0.043 0.000 0.624 247 A CB -1.656 17.405 19.000 0.101 0.000 0.822 247 A HN 0.048 nan 8.150 nan 0.000 0.444 248 V N -0.373 119.533 119.914 -0.014 0.000 2.323 248 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 248 V C 3.066 179.171 176.094 0.019 0.000 1.041 248 V CA 1.803 64.100 62.300 -0.005 0.000 1.025 248 V CB -1.250 30.567 31.823 -0.010 0.000 0.656 248 V HN 0.628 nan 8.190 nan 0.000 0.451 249 A N 0.248 123.087 122.820 0.031 0.000 1.865 249 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 249 A C 2.435 180.035 177.584 0.027 0.000 1.191 249 A CA 2.449 54.507 52.037 0.034 0.000 0.623 249 A CB -1.004 18.023 19.000 0.045 0.000 0.826 249 A HN 0.580 nan 8.150 nan 0.000 0.444 250 A N -0.789 122.047 122.820 0.027 0.000 1.902 250 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 250 A C 2.285 179.882 177.584 0.020 0.000 1.181 250 A CA 1.910 53.961 52.037 0.023 0.000 0.623 250 A CB -0.557 18.457 19.000 0.025 0.000 0.818 250 A HN 0.555 nan 8.150 nan 0.000 0.443 251 M N -1.479 118.134 119.600 0.022 0.000 2.175 251 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 251 M C 2.332 178.642 176.300 0.017 0.000 1.063 251 M CA 1.920 57.231 55.300 0.020 0.000 1.119 251 M CB -0.309 32.305 32.600 0.023 0.000 1.377 251 M HN 0.522 nan 8.290 nan 0.000 0.415 252 R N 1.525 122.036 120.500 0.017 0.000 2.082 252 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 252 R C 1.961 178.270 176.300 0.014 0.000 1.136 252 R CA 2.420 58.529 56.100 0.016 0.000 0.935 252 R CB -0.512 29.799 30.300 0.018 0.000 0.842 252 R HN 0.585 nan 8.270 nan 0.000 0.430 253 E N -0.173 120.036 120.200 0.015 0.000 2.085 253 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 253 E C 1.870 178.476 176.600 0.010 0.000 0.994 253 E CA 1.406 57.813 56.400 0.012 0.000 0.801 253 E CB -0.412 29.295 29.700 0.013 0.000 0.743 253 E HN 0.448 nan 8.360 nan 0.000 0.453 254 A N 1.085 123.911 122.820 0.011 0.000 1.930 254 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 254 A C 2.275 179.863 177.584 0.008 0.000 1.175 254 A CA 1.438 53.480 52.037 0.008 0.000 0.627 254 A CB -0.288 18.717 19.000 0.008 0.000 0.815 254 A HN 0.218 nan 8.150 nan 0.000 0.443 255 M N -0.694 118.911 119.600 0.009 0.000 2.200 255 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 255 M C 1.860 178.165 176.300 0.008 0.000 1.066 255 M CA 1.257 56.562 55.300 0.009 0.000 1.127 255 M CB -1.275 31.332 32.600 0.011 0.000 1.379 255 M HN 0.525 nan 8.290 nan 0.000 0.420 256 E N 0.150 120.355 120.200 0.008 0.000 2.106 256 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 256 E C 2.077 178.681 176.600 0.006 0.000 0.984 256 E CA 1.049 57.453 56.400 0.007 0.000 0.806 256 E CB 0.064 29.768 29.700 0.008 0.000 0.750 256 E HN 0.371 nan 8.360 nan 0.000 0.458 257 K N 0.449 120.853 120.400 0.006 0.000 2.103 257 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 257 K C 2.125 178.727 176.600 0.004 0.000 1.052 257 K CA 0.504 56.794 56.287 0.004 0.000 0.945 257 K CB 0.030 32.532 32.500 0.004 0.000 0.722 257 K HN 0.053 nan 8.250 nan 0.000 0.443 258 L N 1.897 123.123 121.223 0.004 0.000 2.056 258 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 258 L C 2.124 178.996 176.870 0.004 0.000 1.078 258 L CA 1.866 56.708 54.840 0.003 0.000 0.749 258 L CB -0.661 41.400 42.059 0.004 0.000 0.901 258 L HN 0.030 nan 8.230 nan 0.000 0.433 259 K N -0.308 120.095 120.400 0.005 0.000 2.032 259 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 259 K C 2.336 178.938 176.600 0.004 0.000 1.048 259 K CA 1.661 57.950 56.287 0.005 0.000 0.927 259 K CB -0.191 32.313 32.500 0.005 0.000 0.712 259 K HN 0.251 nan 8.250 nan 0.000 0.441 260 R N -0.043 120.459 120.500 0.004 0.000 2.062 260 R HA -0.067 4.272 4.340 -0.000 0.000 0.231 260 R C 1.369 177.671 176.300 0.002 0.000 1.136 260 R CA 1.849 57.951 56.100 0.003 0.000 0.948 260 R CB -0.125 30.176 30.300 0.003 0.000 0.845 260 R HN 0.324 nan 8.270 nan 0.000 0.430 261 D N -1.791 118.610 120.400 0.002 0.000 2.346 261 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 261 D C 1.045 177.346 176.300 0.001 0.000 1.001 261 D CA 0.972 54.973 54.000 0.001 0.000 0.871 261 D CB 0.690 41.491 40.800 0.001 0.000 0.943 261 D HN 0.474 nan 8.370 nan 0.000 0.518 262 G N 1.367 110.168 108.800 0.002 0.000 2.162 262 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 262 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 262 G C 0.251 175.152 174.900 0.001 0.000 0.976 262 G CA 0.302 45.403 45.100 0.002 0.000 0.655 262 G HN 0.417 nan 8.290 nan 0.000 0.533 263 I N -0.666 119.904 120.570 0.000 0.000 2.722 263 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 263 I C -1.898 174.219 176.117 -0.001 0.000 1.267 263 I CA -2.338 58.962 61.300 -0.001 0.000 1.036 263 I CB 2.046 40.045 38.000 -0.002 0.000 1.281 263 I HN -0.097 nan 8.210 nan 0.000 0.423 264 P HA -0.010 nan 4.420 nan 0.000 0.216 264 P C 0.705 178.004 177.300 -0.003 0.000 1.150 264 P CA 1.572 64.670 63.100 -0.002 0.000 0.837 264 P CB 0.153 31.850 31.700 -0.004 0.000 0.786 265 G N -0.674 108.123 108.800 -0.005 0.000 2.295 265 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 265 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 265 G C -0.052 174.845 174.900 -0.006 0.000 1.055 265 G CA -0.203 44.894 45.100 -0.005 0.000 0.922 265 G HN 0.248 nan 8.290 nan 0.000 0.503 266 L N -0.218 120.999 121.223 -0.009 0.000 2.473 266 L HA 0.264 4.604 4.340 -0.000 0.000 0.268 266 L C 0.791 177.653 176.870 -0.013 0.000 1.215 266 L CA -0.606 54.227 54.840 -0.012 0.000 0.823 266 L CB 0.260 42.310 42.059 -0.016 0.000 1.099 266 L HN 0.148 nan 8.230 nan 0.000 0.483 267 D N 1.269 121.661 120.400 -0.013 0.000 2.399 267 D HA -0.019 4.621 4.640 -0.000 0.000 0.241 267 D C 1.024 177.312 176.300 -0.019 0.000 1.133 267 D CA -0.068 53.924 54.000 -0.014 0.000 0.890 267 D CB 1.081 41.874 40.800 -0.012 0.000 1.201 267 D HN 0.530 nan 8.370 nan 0.000 0.432 268 K N 1.092 121.480 120.400 -0.019 0.000 2.218 268 K HA -0.242 4.078 4.320 -0.000 0.000 0.205 268 K C 1.288 177.871 176.600 -0.029 0.000 1.046 268 K CA 1.242 57.516 56.287 -0.023 0.000 0.933 268 K CB 0.078 32.567 32.500 -0.018 0.000 0.728 268 K HN 0.151 nan 8.250 nan 0.000 0.454 269 E N 0.829 121.013 120.200 -0.026 0.000 2.347 269 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 269 E C 0.149 176.725 176.600 -0.041 0.000 1.008 269 E CA 0.668 57.050 56.400 -0.030 0.000 0.852 269 E CB 0.037 29.724 29.700 -0.022 0.000 0.783 269 E HN 0.358 nan 8.360 nan 0.000 0.505 270 M N 1.222 120.797 119.600 -0.041 0.000 2.365 270 M HA 0.186 4.666 4.480 -0.000 0.000 0.350 270 M C -0.702 175.556 176.300 -0.070 0.000 1.274 270 M CA -0.169 55.101 55.300 -0.050 0.000 1.252 270 M CB 0.823 33.402 32.600 -0.035 0.000 1.297 270 M HN -0.104 nan 8.290 nan 0.000 0.438 271 T N -0.728 113.764 114.554 -0.104 0.000 2.933 271 T HA 0.464 4.814 4.350 -0.000 0.000 0.305 271 T C -2.438 172.109 174.700 -0.256 0.000 1.092 271 T CA -1.744 60.269 62.100 -0.145 0.000 1.008 271 T CB 1.955 70.748 68.868 -0.126 0.000 1.102 271 T HN 0.118 nan 8.240 nan 0.000 0.469 272 P HA -0.232 nan 4.420 nan 0.000 0.218 272 P C 1.384 178.024 177.300 -1.100 0.000 1.154 272 P CA 1.494 64.158 63.100 -0.727 0.000 0.872 272 P CB 0.058 31.399 31.700 -0.598 0.000 0.790 273 Q N -1.295 118.138 119.800 -0.612 0.000 2.061 273 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 273 Q C 2.288 178.149 176.000 -0.230 0.000 0.984 273 Q CA 1.478 57.065 55.803 -0.360 0.000 0.846 273 Q CB -1.118 27.534 28.738 -0.142 0.000 0.902 273 Q HN 0.251 nan 8.270 nan 0.000 0.421 274 M N 0.262 119.746 119.600 -0.193 0.000 2.082 274 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 274 M C 2.005 178.253 176.300 -0.087 0.000 1.069 274 M CA 1.645 56.881 55.300 -0.107 0.000 1.102 274 M CB -0.339 32.208 32.600 -0.088 0.000 1.336 274 M HN 0.420 nan 8.290 nan 0.000 0.404 275 L N 0.440 121.570 121.223 -0.154 0.000 2.141 275 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 275 L C 1.947 178.904 176.870 0.144 0.000 1.094 275 L CA 1.660 56.475 54.840 -0.041 0.000 0.763 275 L CB -0.683 41.339 42.059 -0.061 0.000 0.908 275 L HN 0.316 nan 8.230 nan 0.000 0.437 276 F N -0.896 119.047 119.950 -0.012 0.000 2.234 276 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 276 F C 2.417 178.210 175.800 -0.012 0.000 1.087 276 F CA -0.027 57.965 58.000 -0.013 0.000 1.340 276 F CB -0.261 38.732 39.000 -0.011 0.000 1.031 276 F HN 0.058 nan 8.300 nan 0.000 0.500 277 R N 0.625 121.217 120.500 0.153 0.000 2.057 277 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 277 R C 2.290 178.624 176.300 0.057 0.000 1.136 277 R CA 1.008 57.157 56.100 0.081 0.000 0.952 277 R CB -1.238 29.087 30.300 0.043 0.000 0.848 277 R HN 0.166 nan 8.270 nan 0.000 0.430 278 V N 1.073 121.014 119.914 0.045 0.000 2.277 278 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 278 V C 2.115 178.230 176.094 0.036 0.000 1.074 278 V CA 1.834 64.154 62.300 0.033 0.000 1.058 278 V CB -0.660 31.177 31.823 0.024 0.000 0.656 278 V HN 0.367 nan 8.190 nan 0.000 0.449 279 C N 0.711 120.047 119.300 0.059 0.000 2.480 279 C HA 0.516 4.976 4.460 -0.000 0.000 0.317 279 C C 1.628 176.634 174.990 0.028 0.000 1.300 279 C CA -0.168 58.876 59.018 0.043 0.000 1.706 279 C CB -1.658 26.122 27.740 0.066 0.000 1.840 279 C HN 0.930 nan 8.230 nan 0.000 0.596 280 G N 1.603 110.421 108.800 0.031 0.000 2.359 280 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.298 280 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.298 280 G C 0.553 175.460 174.900 0.012 0.000 1.030 280 G CA 0.427 45.537 45.100 0.018 0.000 1.149 280 G HN 0.502 nan 8.290 nan 0.000 0.512 281 L N -0.098 121.145 121.223 0.034 0.000 2.083 281 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 281 L C 2.145 179.023 176.870 0.014 0.000 1.083 281 L CA 2.683 57.537 54.840 0.023 0.000 0.752 281 L CB -0.238 41.867 42.059 0.078 0.000 0.899 281 L HN 0.298 nan 8.230 nan 0.000 0.433 282 D N -0.428 119.985 120.400 0.022 0.000 2.264 282 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 282 D C 1.992 178.295 176.300 0.005 0.000 0.966 282 D CA 1.218 55.226 54.000 0.014 0.000 0.864 282 D CB 0.124 40.934 40.800 0.017 0.000 0.933 282 D HN 0.714 nan 8.370 nan 0.000 0.499 283 E N -0.613 119.588 120.200 0.001 0.000 2.415 283 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 283 E C 1.453 178.047 176.600 -0.011 0.000 1.007 283 E CA 0.212 56.609 56.400 -0.004 0.000 0.890 283 E CB 0.101 29.799 29.700 -0.003 0.000 0.891 283 E HN -0.091 nan 8.360 nan 0.000 0.496 284 S N 0.916 116.606 115.700 -0.017 0.000 2.387 284 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 284 S C 1.780 176.367 174.600 -0.022 0.000 1.026 284 S CA 1.068 59.253 58.200 -0.026 0.000 0.972 284 S CB -0.153 63.022 63.200 -0.042 0.000 0.814 284 S HN 0.129 nan 8.310 nan 0.000 0.477 285 M N 2.187 121.777 119.600 -0.016 0.000 2.132 285 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 285 M C 1.987 178.282 176.300 -0.009 0.000 1.065 285 M CA 1.408 56.701 55.300 -0.011 0.000 1.122 285 M CB -0.290 32.309 32.600 -0.003 0.000 1.365 285 M HN 0.263 nan 8.290 nan 0.000 0.411 286 K N -0.595 119.802 120.400 -0.007 0.000 2.305 286 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 286 K C 1.548 178.143 176.600 -0.007 0.000 1.047 286 K CA 1.436 57.720 56.287 -0.005 0.000 0.976 286 K CB -0.513 31.986 32.500 -0.003 0.000 0.765 286 K HN 0.362 nan 8.250 nan 0.000 0.474 287 V N -0.277 119.631 119.914 -0.010 0.000 2.488 287 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 287 V C 2.075 178.161 176.094 -0.013 0.000 1.046 287 V CA 1.964 64.257 62.300 -0.011 0.000 1.053 287 V CB -0.352 31.463 31.823 -0.013 0.000 0.679 287 V HN 0.363 nan 8.190 nan 0.000 0.458 288 D N 0.740 121.131 120.400 -0.015 0.000 2.219 288 D HA -0.091 4.548 4.640 -0.000 0.000 0.205 288 D C 2.034 178.327 176.300 -0.012 0.000 0.970 288 D CA 1.439 55.429 54.000 -0.016 0.000 0.851 288 D CB 0.344 41.132 40.800 -0.020 0.000 0.943 288 D HN 0.589 nan 8.370 nan 0.000 0.488 289 A N 0.508 123.323 122.820 -0.010 0.000 1.969 289 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 289 A C 2.192 179.772 177.584 -0.006 0.000 1.169 289 A CA 1.059 53.091 52.037 -0.007 0.000 0.635 289 A CB -0.385 18.612 19.000 -0.005 0.000 0.810 289 A HN 0.276 nan 8.150 nan 0.000 0.445 290 Q N -0.837 118.959 119.800 -0.007 0.000 2.137 290 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 290 Q C 2.414 178.410 176.000 -0.006 0.000 0.960 290 Q CA 1.005 56.804 55.803 -0.006 0.000 0.847 290 Q CB -0.292 28.443 28.738 -0.006 0.000 0.915 290 Q HN 0.664 nan 8.270 nan 0.000 0.448 291 A N 0.605 123.420 122.820 -0.008 0.000 1.902 291 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 291 A C 1.093 178.672 177.584 -0.008 0.000 1.181 291 A CA 1.579 53.611 52.037 -0.009 0.000 0.623 291 A CB -0.348 18.645 19.000 -0.011 0.000 0.818 291 A HN 0.445 nan 8.150 nan 0.000 0.443 292 G N 0.000 108.795 108.800 -0.008 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925