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 3fa3_1_L DATA FIRST_RESID 3 DATA SEQUENCE MVTAATSLRR ALENPDSFIV APGVYDGLSA RVALSAGFDA LYMTGAGTAA DATA SEQUENCE SVHGQADLGI CTLNDMRANA EMISNISPST PVIADADTGY GGPIMVARTT DATA SEQUENCE EQYSRSGVAA FHIEDQVQTK RCGHLAGKIL VDTDTYVTRI RAAVQARQRI DATA SEQUENCE GSDIVVIART DSLQTHGYEE SVARLRAARD AGADVGFLEG ITSREMARQV DATA SEQUENCE IQDLAGWPLL LNMVEHGATP SISAAEAKEM GFRIIIFPFA ALGPAVAAMR DATA SEQUENCE EAMEKLKRDG IPGLDKEMTP QMLFRVCGLD ESMKVDAQAG GAAFDGGVDL 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 0.014 0.000 1.140 3 M CA 0.000 55.307 55.300 0.011 0.000 0.988 3 M CB 0.000 32.606 32.600 0.011 0.000 1.302 4 V N 0.917 120.839 119.914 0.014 0.000 3.083 4 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 4 V C 0.285 176.390 176.094 0.019 0.000 1.077 4 V CA -0.335 61.975 62.300 0.017 0.000 1.073 4 V CB 1.494 33.327 31.823 0.016 0.000 1.081 4 V HN 0.809 nan 8.190 nan 0.000 0.474 5 T N -0.038 114.530 114.554 0.023 0.000 2.916 5 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 5 T C 0.491 175.209 174.700 0.031 0.000 1.119 5 T CA 0.142 62.259 62.100 0.028 0.000 1.008 5 T CB 1.795 70.684 68.868 0.036 0.000 1.129 5 T HN 1.044 nan 8.240 nan 0.000 0.480 6 A N 2.328 125.168 122.820 0.033 0.000 2.206 6 A HA 0.469 4.789 4.320 -0.000 0.000 0.211 6 A C 2.263 179.872 177.584 0.042 0.000 1.158 6 A CA 1.190 53.247 52.037 0.034 0.000 0.761 6 A CB -0.745 18.274 19.000 0.032 0.000 0.801 6 A HN 1.143 nan 8.150 nan 0.000 0.473 7 A N -0.619 122.232 122.820 0.052 0.000 2.178 7 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 7 A C 2.092 179.701 177.584 0.041 0.000 1.157 7 A CA 2.073 54.143 52.037 0.055 0.000 0.689 7 A CB -0.678 18.365 19.000 0.072 0.000 0.787 7 A HN 0.412 nan 8.150 nan 0.000 0.465 8 T N -0.794 113.782 114.554 0.036 0.000 2.837 8 T HA -0.040 4.310 4.350 -0.000 0.000 0.248 8 T C 2.271 176.986 174.700 0.026 0.000 1.033 8 T CA 1.309 63.427 62.100 0.030 0.000 1.150 8 T CB -0.314 68.570 68.868 0.028 0.000 0.865 8 T HN 0.469 nan 8.240 nan 0.000 0.425 9 S N 1.839 117.555 115.700 0.026 0.000 2.383 9 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 9 S C 1.912 176.526 174.600 0.022 0.000 1.030 9 S CA 0.822 59.035 58.200 0.023 0.000 1.002 9 S CB -0.487 62.727 63.200 0.024 0.000 0.829 9 S HN 0.217 nan 8.310 nan 0.000 0.467 10 L N 1.507 122.744 121.223 0.023 0.000 2.291 10 L HA 0.138 4.478 4.340 -0.000 0.000 0.214 10 L C 2.060 178.939 176.870 0.014 0.000 1.120 10 L CA 1.389 56.239 54.840 0.017 0.000 0.799 10 L CB -0.281 41.789 42.059 0.020 0.000 0.925 10 L HN 0.153 nan 8.230 nan 0.000 0.446 11 R N -1.576 118.936 120.500 0.020 0.000 2.223 11 R HA 0.023 4.363 4.340 -0.000 0.000 0.198 11 R C 2.037 178.350 176.300 0.022 0.000 0.984 11 R CA 0.137 56.249 56.100 0.021 0.000 1.018 11 R CB 0.001 30.317 30.300 0.025 0.000 0.945 11 R HN 0.148 nan 8.270 nan 0.000 0.479 12 R N 0.777 121.290 120.500 0.022 0.000 2.073 12 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 12 R C 2.071 178.385 176.300 0.022 0.000 1.134 12 R CA 1.660 57.773 56.100 0.022 0.000 0.952 12 R CB -1.274 29.039 30.300 0.021 0.000 0.850 12 R HN 0.295 nan 8.270 nan 0.000 0.433 13 A N 0.999 123.831 122.820 0.019 0.000 2.015 13 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 13 A C 2.202 179.796 177.584 0.016 0.000 1.163 13 A CA 0.877 52.925 52.037 0.019 0.000 0.646 13 A CB -0.369 18.640 19.000 0.015 0.000 0.806 13 A HN 0.182 nan 8.150 nan 0.000 0.448 14 L N -1.151 120.078 121.223 0.009 0.000 2.395 14 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 14 L C 2.193 179.076 176.870 0.023 0.000 1.130 14 L CA 1.224 56.067 54.840 0.006 0.000 0.826 14 L CB -0.156 41.899 42.059 -0.007 0.000 0.941 14 L HN 0.355 nan 8.230 nan 0.000 0.451 15 E N -0.892 119.326 120.200 0.029 0.000 2.162 15 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 15 E C 0.726 177.347 176.600 0.034 0.000 0.953 15 E CA -0.261 56.161 56.400 0.036 0.000 0.849 15 E CB 0.233 29.954 29.700 0.035 0.000 0.810 15 E HN 0.242 nan 8.360 nan 0.000 0.470 16 N N 2.171 120.890 118.700 0.031 0.000 2.301 16 N HA -0.069 4.671 4.740 -0.000 0.000 0.267 16 N C -1.762 173.771 175.510 0.038 0.000 1.304 16 N CA -0.623 52.446 53.050 0.032 0.000 0.851 16 N CB 1.042 39.548 38.487 0.032 0.000 1.070 16 N HN -0.033 nan 8.380 nan 0.000 0.483 17 P HA -0.040 nan 4.420 nan 0.000 0.222 17 P C 0.159 177.488 177.300 0.050 0.000 1.153 17 P CA 1.021 64.146 63.100 0.041 0.000 0.798 17 P CB 0.411 32.130 31.700 0.032 0.000 0.796 18 D N -0.258 120.171 120.400 0.048 0.000 2.323 18 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 18 D C 0.354 176.709 176.300 0.091 0.000 0.973 18 D CA 0.529 54.562 54.000 0.056 0.000 0.874 18 D CB 0.047 40.871 40.800 0.041 0.000 0.930 18 D HN 0.142 nan 8.370 nan 0.000 0.521 19 S N 0.890 116.644 115.700 0.089 0.000 2.510 19 S HA 0.166 4.635 4.470 -0.000 0.000 0.279 19 S C -0.320 174.381 174.600 0.169 0.000 1.284 19 S CA -0.301 57.962 58.200 0.105 0.000 1.059 19 S CB 0.394 63.630 63.200 0.060 0.000 0.901 19 S HN 0.118 nan 8.310 nan 0.000 0.491 20 F N 3.876 123.836 119.950 0.015 0.000 2.477 20 F HA 0.576 5.103 4.527 -0.000 0.000 0.335 20 F C -1.021 174.791 175.800 0.019 0.000 1.130 20 F CA -1.159 56.851 58.000 0.016 0.000 0.948 20 F CB 0.599 39.614 39.000 0.024 0.000 1.154 20 F HN 0.359 nan 8.300 nan 0.000 0.439 21 I N 6.793 126.993 120.570 -0.618 0.000 2.315 21 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 21 I C -0.760 175.012 176.117 -0.576 0.000 1.006 21 I CA -0.458 60.586 61.300 -0.427 0.000 1.265 21 I CB 1.339 39.163 38.000 -0.293 0.000 1.387 21 I HN 0.280 nan 8.210 nan 0.000 0.475 22 V N 6.280 126.078 119.914 -0.194 0.000 2.347 22 V HA 0.755 4.874 4.120 -0.000 0.000 0.280 22 V C 0.132 176.277 176.094 0.086 0.000 1.021 22 V CA -0.548 61.749 62.300 -0.005 0.000 0.847 22 V CB 1.260 33.256 31.823 0.288 0.000 0.990 22 V HN 0.804 nan 8.190 nan 0.000 0.444 23 A N 7.822 130.611 122.820 -0.052 0.000 2.466 23 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 23 A C -2.820 174.725 177.584 -0.066 0.000 1.234 23 A CA -1.550 50.451 52.037 -0.060 0.000 0.752 23 A CB 1.225 20.181 19.000 -0.074 0.000 1.153 23 A HN 0.557 nan 8.150 nan 0.000 0.458 24 P HA 0.251 nan 4.420 nan 0.000 0.275 24 P C 0.499 177.815 177.300 0.027 0.000 1.227 24 P CA 0.339 63.391 63.100 -0.081 0.000 0.781 24 P CB 1.206 32.560 31.700 -0.576 0.000 0.906 25 G N 2.171 111.061 108.800 0.150 0.000 2.354 25 G HA2 0.454 4.414 3.960 -0.000 0.000 0.266 25 G HA3 0.454 4.414 3.960 -0.000 0.000 0.266 25 G C 0.039 174.999 174.900 0.100 0.000 1.242 25 G CA -0.305 44.910 45.100 0.193 0.000 0.923 25 G HN 0.495 nan 8.290 nan 0.000 0.476 26 V N 1.384 121.318 119.914 0.033 0.000 3.113 26 V HA 0.835 4.955 4.120 -0.000 0.000 0.316 26 V C 0.084 176.183 176.094 0.008 0.000 1.125 26 V CA -0.967 61.319 62.300 -0.023 0.000 1.026 26 V CB 1.779 33.529 31.823 -0.122 0.000 1.080 26 V HN 0.988 nan 8.190 nan 0.000 0.444 27 Y N -0.351 119.915 120.300 -0.056 0.000 2.795 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.274 27 Y C -0.277 175.591 175.900 -0.054 0.000 1.035 27 Y CA -0.173 57.890 58.100 -0.062 0.000 1.252 27 Y CB 0.002 38.450 38.460 -0.020 0.000 1.399 27 Y HN 0.805 nan 8.280 nan 0.000 0.579 28 D N -0.527 119.583 120.400 -0.483 0.000 2.768 28 D HA 0.287 4.927 4.640 -0.000 0.000 0.327 28 D C 1.145 177.298 176.300 -0.245 0.000 1.302 28 D CA -0.229 53.597 54.000 -0.289 0.000 0.897 28 D CB 0.824 41.485 40.800 -0.232 0.000 1.420 28 D HN 0.046 nan 8.370 nan 0.000 0.494 29 G N -0.242 108.466 108.800 -0.155 0.000 2.408 29 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 29 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 29 G C 1.519 176.353 174.900 -0.111 0.000 1.150 29 G CA 0.713 45.746 45.100 -0.111 0.000 0.776 29 G HN 0.355 nan 8.290 nan 0.000 0.542 30 L N 1.238 122.384 121.223 -0.129 0.000 1.948 30 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 30 L C 3.433 180.216 176.870 -0.145 0.000 1.074 30 L CA 1.838 56.612 54.840 -0.110 0.000 0.753 30 L CB -0.594 41.410 42.059 -0.092 0.000 0.888 30 L HN 0.450 nan 8.230 nan 0.000 0.432 31 S N 0.047 115.584 115.700 -0.271 0.000 2.387 31 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 31 S C 2.082 176.580 174.600 -0.170 0.000 1.035 31 S CA 1.143 59.183 58.200 -0.267 0.000 1.014 31 S CB -0.742 62.118 63.200 -0.567 0.000 0.836 31 S HN 0.423 nan 8.310 nan 0.000 0.466 32 A N 2.781 125.495 122.820 -0.176 0.000 1.883 32 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 32 A C 2.429 179.980 177.584 -0.054 0.000 1.186 32 A CA 1.478 53.453 52.037 -0.104 0.000 0.624 32 A CB -0.628 18.311 19.000 -0.101 0.000 0.822 32 A HN 0.448 nan 8.150 nan 0.000 0.444 33 R N -0.668 119.801 120.500 -0.052 0.000 2.081 33 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 33 R C 2.151 178.451 176.300 0.000 0.000 1.131 33 R CA 1.404 57.491 56.100 -0.020 0.000 0.960 33 R CB -1.043 29.245 30.300 -0.019 0.000 0.856 33 R HN 0.438 nan 8.270 nan 0.000 0.436 34 V N 1.032 120.942 119.914 -0.007 0.000 2.323 34 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 34 V C 2.534 178.660 176.094 0.053 0.000 1.041 34 V CA 1.689 63.999 62.300 0.016 0.000 1.025 34 V CB -0.761 31.064 31.823 0.004 0.000 0.656 34 V HN 0.322 nan 8.190 nan 0.000 0.451 35 A N -0.149 122.692 122.820 0.035 0.000 1.884 35 A HA -0.242 4.077 4.320 -0.000 0.000 0.219 35 A C 2.253 179.938 177.584 0.169 0.000 1.197 35 A CA 2.093 54.174 52.037 0.073 0.000 0.637 35 A CB -0.736 18.242 19.000 -0.036 0.000 0.827 35 A HN 0.390 nan 8.150 nan 0.000 0.450 36 L N -0.210 121.070 121.223 0.094 0.000 2.012 36 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 36 L C 2.692 179.618 176.870 0.093 0.000 1.073 36 L CA 2.454 57.351 54.840 0.094 0.000 0.748 36 L CB -1.295 40.790 42.059 0.045 0.000 0.891 36 L HN 0.415 nan 8.230 nan 0.000 0.431 37 S N -0.270 115.472 115.700 0.070 0.000 2.370 37 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 37 S C 1.860 176.501 174.600 0.068 0.000 1.033 37 S CA 1.167 59.400 58.200 0.054 0.000 1.011 37 S CB -0.208 63.014 63.200 0.037 0.000 0.852 37 S HN 0.581 nan 8.310 nan 0.000 0.457 38 A N -0.024 122.870 122.820 0.122 0.000 2.248 38 A HA 0.362 4.682 4.320 -0.000 0.000 0.210 38 A C 1.700 179.309 177.584 0.043 0.000 1.174 38 A CA 1.296 53.410 52.037 0.128 0.000 0.750 38 A CB -0.871 18.278 19.000 0.250 0.000 0.780 38 A HN 0.930 nan 8.150 nan 0.000 0.478 39 G N -2.374 106.462 108.800 0.060 0.000 2.213 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 39 G C 0.153 175.019 174.900 -0.056 0.000 0.992 39 G CA -0.124 44.954 45.100 -0.037 0.000 0.632 39 G HN 0.344 nan 8.290 nan 0.000 0.511 40 F N 1.800 121.768 119.950 0.031 0.000 2.657 40 F HA 0.188 4.715 4.527 -0.000 0.000 0.354 40 F C 1.548 177.367 175.800 0.031 0.000 1.148 40 F CA 1.438 59.462 58.000 0.040 0.000 1.368 40 F CB 0.498 39.529 39.000 0.053 0.000 1.036 40 F HN 0.065 nan 8.300 nan 0.000 0.619 41 D N 0.865 121.396 120.400 0.218 0.000 2.398 41 D HA 0.310 4.950 4.640 -0.000 0.000 0.210 41 D C 0.042 176.412 176.300 0.117 0.000 1.094 41 D CA 0.399 54.472 54.000 0.122 0.000 0.839 41 D CB 0.565 41.413 40.800 0.081 0.000 0.963 41 D HN 0.412 nan 8.370 nan 0.000 0.506 42 A N 0.815 123.730 122.820 0.158 0.000 2.574 42 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 42 A C -1.446 176.183 177.584 0.075 0.000 1.062 42 A CA -0.596 51.497 52.037 0.093 0.000 0.686 42 A CB 1.324 20.356 19.000 0.053 0.000 1.285 42 A HN 0.049 nan 8.150 nan 0.000 0.403 43 L N 1.357 122.610 121.223 0.049 0.000 2.362 43 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 43 L C -0.809 176.110 176.870 0.082 0.000 1.002 43 L CA -0.807 54.051 54.840 0.030 0.000 0.818 43 L CB 1.832 43.893 42.059 0.004 0.000 1.298 43 L HN 0.790 nan 8.230 nan 0.000 0.420 44 Y N 3.161 123.429 120.300 -0.054 0.000 2.361 44 Y HA 0.561 5.111 4.550 -0.000 0.000 0.332 44 Y C -0.313 175.582 175.900 -0.008 0.000 1.101 44 Y CA -1.083 57.001 58.100 -0.026 0.000 1.137 44 Y CB 1.685 40.117 38.460 -0.047 0.000 1.207 44 Y HN 0.569 nan 8.280 nan 0.000 0.463 45 M N 6.855 126.122 119.600 -0.555 0.000 2.066 45 M HA 0.245 4.725 4.480 -0.000 0.000 0.340 45 M C -0.721 175.006 176.300 -0.956 0.000 1.053 45 M CA -0.373 54.602 55.300 -0.542 0.000 0.983 45 M CB 0.828 33.262 32.600 -0.277 0.000 1.520 45 M HN 0.864 nan 8.290 nan 0.000 0.428 46 T N 3.149 117.326 114.554 -0.628 0.000 2.919 46 T HA 0.362 4.712 4.350 -0.000 0.000 0.302 46 T C 1.094 175.714 174.700 -0.134 0.000 1.031 46 T CA 0.516 62.396 62.100 -0.368 0.000 1.127 46 T CB 0.981 69.781 68.868 -0.114 0.000 0.952 46 T HN 0.898 nan 8.240 nan 0.000 0.540 47 G N 2.956 111.750 108.800 -0.009 0.000 2.417 47 G HA2 0.132 4.092 3.960 -0.000 0.000 0.212 47 G HA3 0.132 4.092 3.960 -0.000 0.000 0.212 47 G C 1.851 176.811 174.900 0.100 0.000 1.187 47 G CA 0.686 45.827 45.100 0.068 0.000 0.804 47 G HN 0.968 nan 8.290 nan 0.000 0.534 48 A N 1.018 123.918 122.820 0.134 0.000 1.915 48 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 48 A C 2.669 180.338 177.584 0.142 0.000 1.198 48 A CA 2.619 54.761 52.037 0.176 0.000 0.647 48 A CB -1.277 17.898 19.000 0.292 0.000 0.825 48 A HN 0.630 nan 8.150 nan 0.000 0.456 49 G N -1.956 106.905 108.800 0.102 0.000 2.404 49 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 49 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 49 G C 1.570 176.496 174.900 0.043 0.000 1.174 49 G CA 1.570 46.691 45.100 0.034 0.000 0.780 49 G HN 0.436 nan 8.290 nan 0.000 0.537 50 T N 1.602 116.197 114.554 0.069 0.000 2.759 50 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 50 T C 2.765 177.475 174.700 0.018 0.000 1.042 50 T CA 1.495 63.622 62.100 0.045 0.000 1.140 50 T CB -0.325 68.547 68.868 0.008 0.000 0.864 50 T HN 0.376 nan 8.240 nan 0.000 0.455 51 A N 1.181 124.040 122.820 0.066 0.000 1.933 51 A HA 0.122 4.441 4.320 -0.000 0.000 0.218 51 A C 2.590 180.221 177.584 0.078 0.000 1.175 51 A CA 1.877 53.981 52.037 0.113 0.000 0.628 51 A CB -0.968 18.115 19.000 0.138 0.000 0.814 51 A HN 0.521 nan 8.150 nan 0.000 0.444 52 A N -1.399 121.440 122.820 0.031 0.000 1.854 52 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 52 A C 2.379 179.955 177.584 -0.013 0.000 1.192 52 A CA 1.907 53.938 52.037 -0.010 0.000 0.611 52 A CB -0.748 18.202 19.000 -0.083 0.000 0.832 52 A HN 0.498 nan 8.150 nan 0.000 0.442 53 S N -1.549 114.151 115.700 -0.001 0.000 2.575 53 S HA 0.205 4.674 4.470 -0.000 0.000 0.215 53 S C 1.229 175.841 174.600 0.021 0.000 0.966 53 S CA 0.694 58.937 58.200 0.071 0.000 0.911 53 S CB -0.114 63.266 63.200 0.300 0.000 0.780 53 S HN 0.220 nan 8.310 nan 0.000 0.514 54 V N 0.046 119.920 119.914 -0.067 0.000 2.911 54 V HA 0.209 4.329 4.120 -0.000 0.000 0.237 54 V C 1.391 177.356 176.094 -0.215 0.000 1.156 54 V CA 0.568 62.740 62.300 -0.213 0.000 1.180 54 V CB -0.073 31.510 31.823 -0.400 0.000 0.932 54 V HN 0.462 nan 8.190 nan 0.000 0.483 55 H N 0.012 119.093 119.070 0.019 0.000 2.652 55 H HA 0.330 4.886 4.556 -0.000 0.000 0.274 55 H C 1.830 177.165 175.328 0.012 0.000 1.021 55 H CA 0.527 56.582 56.048 0.013 0.000 1.187 55 H CB 0.464 30.234 29.762 0.012 0.000 1.505 55 H HN 0.463 nan 8.280 nan 0.000 0.530 56 G N 1.586 110.449 108.800 0.104 0.000 2.283 56 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 56 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 56 G C 0.122 175.059 174.900 0.062 0.000 1.029 56 G CA 0.753 45.891 45.100 0.063 0.000 0.840 56 G HN 0.427 nan 8.290 nan 0.000 0.505 57 Q N -0.975 118.875 119.800 0.083 0.000 2.421 57 Q HA 0.771 5.110 4.340 -0.000 0.000 0.280 57 Q C 0.147 176.186 176.000 0.065 0.000 1.085 57 Q CA 0.183 56.029 55.803 0.071 0.000 0.807 57 Q CB 1.593 30.382 28.738 0.086 0.000 1.405 57 Q HN 1.168 nan 8.270 nan 0.000 0.419 58 A N 1.672 124.521 122.820 0.048 0.000 2.466 58 A HA 0.179 4.499 4.320 -0.000 0.000 0.238 58 A C -0.345 177.283 177.584 0.074 0.000 1.074 58 A CA 0.180 52.248 52.037 0.052 0.000 0.774 58 A CB -0.005 19.018 19.000 0.038 0.000 1.015 58 A HN 0.759 nan 8.150 nan 0.000 0.498 59 D N 1.068 121.523 120.400 0.093 0.000 2.398 59 D HA 0.292 4.932 4.640 -0.000 0.000 0.250 59 D C -0.114 176.244 176.300 0.097 0.000 1.287 59 D CA 0.519 54.587 54.000 0.114 0.000 0.992 59 D CB -0.522 40.369 40.800 0.150 0.000 1.071 59 D HN 0.350 nan 8.370 nan 0.000 0.514 60 L N 2.541 123.814 121.223 0.084 0.000 3.393 60 L HA 0.358 4.698 4.340 -0.000 0.000 0.319 60 L C 1.450 178.360 176.870 0.066 0.000 1.309 60 L CA -0.216 54.664 54.840 0.066 0.000 0.962 60 L CB 0.606 42.694 42.059 0.048 0.000 1.391 60 L HN 0.581 nan 8.230 nan 0.000 0.607 61 G N 0.133 108.986 108.800 0.089 0.000 2.179 61 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 61 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 61 G C 1.006 175.960 174.900 0.091 0.000 0.977 61 G CA 0.399 45.562 45.100 0.103 0.000 0.641 61 G HN 0.225 nan 8.290 nan 0.000 0.533 62 I N 0.948 121.557 120.570 0.064 0.000 2.248 62 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 62 I C 2.072 178.191 176.117 0.002 0.000 1.107 62 I CA 0.751 62.053 61.300 0.003 0.000 1.373 62 I CB -1.699 36.292 38.000 -0.015 0.000 1.055 62 I HN 0.364 nan 8.210 nan 0.000 0.418 63 C N 1.969 121.345 119.300 0.126 0.000 2.642 63 C HA 0.147 4.607 4.460 -0.000 0.000 0.420 63 C C 1.378 176.397 174.990 0.049 0.000 1.349 63 C CA 0.116 59.241 59.018 0.179 0.000 1.821 63 C CB 0.160 28.003 27.740 0.171 0.000 2.637 63 C HN 0.371 nan 8.230 nan 0.000 0.605 64 T N 1.598 116.161 114.554 0.014 0.000 2.902 64 T HA 0.250 4.599 4.350 -0.000 0.000 0.280 64 T C 1.038 175.514 174.700 -0.373 0.000 0.992 64 T CA -0.637 61.378 62.100 -0.141 0.000 1.015 64 T CB 0.665 69.488 68.868 -0.074 0.000 1.044 64 T HN 0.597 nan 8.240 nan 0.000 0.520 65 L N 3.842 124.682 121.223 -0.638 0.000 2.013 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 65 L C 1.885 178.570 176.870 -0.309 0.000 1.073 65 L CA 2.125 56.499 54.840 -0.777 0.000 0.753 65 L CB -1.208 40.529 42.059 -0.537 0.000 0.890 65 L HN 0.641 nan 8.230 nan 0.000 0.432 66 N N 0.379 118.969 118.700 -0.183 0.000 2.094 66 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 66 N C 1.454 176.905 175.510 -0.098 0.000 1.023 66 N CA 1.778 54.766 53.050 -0.103 0.000 0.857 66 N CB -0.550 37.899 38.487 -0.064 0.000 1.013 66 N HN 0.555 nan 8.380 nan 0.000 0.426 67 D N 0.330 120.675 120.400 -0.092 0.000 2.084 67 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 67 D C 1.889 178.125 176.300 -0.107 0.000 0.985 67 D CA 0.880 54.831 54.000 -0.082 0.000 0.826 67 D CB -0.228 40.544 40.800 -0.047 0.000 0.978 67 D HN 0.216 nan 8.370 nan 0.000 0.456 68 M N 0.616 120.150 119.600 -0.110 0.000 2.086 68 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 68 M C 2.256 178.467 176.300 -0.147 0.000 1.067 68 M CA 0.928 56.181 55.300 -0.077 0.000 1.116 68 M CB -0.757 31.855 32.600 0.021 0.000 1.348 68 M HN -0.004 nan 8.290 nan 0.000 0.407 69 R N 0.576 120.987 120.500 -0.148 0.000 2.120 69 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 69 R C 1.856 178.011 176.300 -0.241 0.000 1.123 69 R CA 1.605 57.544 56.100 -0.268 0.000 0.975 69 R CB -0.192 30.038 30.300 -0.116 0.000 0.866 69 R HN 0.351 nan 8.270 nan 0.000 0.446 70 A N 0.819 123.544 122.820 -0.159 0.000 1.935 70 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 70 A C 1.999 179.504 177.584 -0.133 0.000 1.178 70 A CA 0.937 52.897 52.037 -0.128 0.000 0.640 70 A CB -0.629 18.315 19.000 -0.094 0.000 0.825 70 A HN 0.504 nan 8.150 nan 0.000 0.447 71 N N 0.327 118.945 118.700 -0.137 0.000 1.997 71 N HA -0.224 4.515 4.740 -0.000 0.000 0.198 71 N C 2.034 177.450 175.510 -0.156 0.000 1.070 71 N CA 1.699 54.672 53.050 -0.129 0.000 0.864 71 N CB -0.277 38.142 38.487 -0.114 0.000 1.066 71 N HN 0.338 nan 8.380 nan 0.000 0.425 72 A N 0.979 123.673 122.820 -0.209 0.000 1.968 72 A HA -0.350 3.970 4.320 -0.000 0.000 0.227 72 A C 2.010 179.464 177.584 -0.217 0.000 1.381 72 A CA 2.479 54.356 52.037 -0.267 0.000 0.697 72 A CB -1.240 17.458 19.000 -0.504 0.000 0.836 72 A HN 0.735 nan 8.150 nan 0.000 0.497 73 E N -1.019 119.058 120.200 -0.205 0.000 2.072 73 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 73 E C 2.091 178.629 176.600 -0.103 0.000 0.982 73 E CA 1.518 57.829 56.400 -0.148 0.000 0.803 73 E CB -0.193 29.428 29.700 -0.131 0.000 0.755 73 E HN 0.799 nan 8.360 nan 0.000 0.453 74 M N 0.398 119.939 119.600 -0.098 0.000 2.099 74 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 74 M C 1.891 178.146 176.300 -0.074 0.000 1.067 74 M CA 1.654 56.908 55.300 -0.076 0.000 1.124 74 M CB -0.751 31.807 32.600 -0.069 0.000 1.353 74 M HN 0.078 nan 8.290 nan 0.000 0.410 75 I N 0.459 120.975 120.570 -0.090 0.000 2.151 75 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 75 I C 2.090 178.169 176.117 -0.063 0.000 1.080 75 I CA 1.759 63.008 61.300 -0.084 0.000 1.339 75 I CB -1.048 36.892 38.000 -0.101 0.000 1.039 75 I HN 0.426 nan 8.210 nan 0.000 0.409 76 S N 0.449 116.110 115.700 -0.066 0.000 2.481 76 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 76 S C 1.384 175.966 174.600 -0.029 0.000 0.996 76 S CA 0.704 58.879 58.200 -0.041 0.000 0.942 76 S CB -0.258 62.918 63.200 -0.040 0.000 0.768 76 S HN 0.458 nan 8.310 nan 0.000 0.520 77 N N 0.579 119.257 118.700 -0.037 0.000 2.230 77 N HA 0.274 5.014 4.740 -0.000 0.000 0.202 77 N C 0.946 176.441 175.510 -0.024 0.000 1.119 77 N CA 0.079 53.113 53.050 -0.027 0.000 0.851 77 N CB 0.214 38.683 38.487 -0.030 0.000 0.990 77 N HN 0.337 nan 8.380 nan 0.000 0.497 78 I N -0.127 120.427 120.570 -0.027 0.000 2.142 78 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 78 I C 1.070 177.181 176.117 -0.010 0.000 1.078 78 I CA 1.188 62.475 61.300 -0.021 0.000 1.343 78 I CB 0.081 38.066 38.000 -0.025 0.000 1.046 78 I HN -0.101 nan 8.210 nan 0.000 0.405 79 S N 0.494 116.191 115.700 -0.005 0.000 2.653 79 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 79 S C -1.846 172.758 174.600 0.006 0.000 1.221 79 S CA -1.585 56.617 58.200 0.004 0.000 1.149 79 S CB 0.790 63.999 63.200 0.014 0.000 1.029 79 S HN -0.111 nan 8.310 nan 0.000 0.481 80 P HA -0.055 nan 4.420 nan 0.000 0.217 80 P C 1.294 178.602 177.300 0.013 0.000 1.151 80 P CA 0.958 64.062 63.100 0.006 0.000 0.828 80 P CB -0.166 31.536 31.700 0.004 0.000 0.788 81 S N -2.270 113.439 115.700 0.015 0.000 2.603 81 S HA 0.018 4.488 4.470 -0.000 0.000 0.229 81 S C 0.874 175.488 174.600 0.024 0.000 0.972 81 S CA 0.332 58.544 58.200 0.019 0.000 0.935 81 S CB -1.455 61.756 63.200 0.018 0.000 0.769 81 S HN 0.031 nan 8.310 nan 0.000 0.536 82 T N 5.622 120.191 114.554 0.025 0.000 2.743 82 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 82 T C -2.692 172.027 174.700 0.031 0.000 0.945 82 T CA -1.414 60.705 62.100 0.033 0.000 1.030 82 T CB 1.258 70.151 68.868 0.041 0.000 0.912 82 T HN 0.193 nan 8.240 nan 0.000 0.483 83 P HA 0.271 nan 4.420 nan 0.000 0.276 83 P C -0.906 176.419 177.300 0.042 0.000 1.235 83 P CA -0.332 62.790 63.100 0.038 0.000 0.772 83 P CB 0.713 32.434 31.700 0.036 0.000 0.871 84 V N 5.788 125.728 119.914 0.044 0.000 2.417 84 V HA 0.327 4.446 4.120 -0.000 0.000 0.291 84 V C 0.621 176.766 176.094 0.085 0.000 1.024 84 V CA -0.635 61.692 62.300 0.045 0.000 0.861 84 V CB 1.350 33.178 31.823 0.008 0.000 0.985 84 V HN 0.403 nan 8.190 nan 0.000 0.436 85 I N 4.170 124.813 120.570 0.122 0.000 2.353 85 I HA 0.694 4.864 4.170 -0.000 0.000 0.293 85 I C 0.366 176.616 176.117 0.222 0.000 0.992 85 I CA -0.053 61.369 61.300 0.204 0.000 1.268 85 I CB 1.560 39.710 38.000 0.250 0.000 1.387 85 I HN 0.699 nan 8.210 nan 0.000 0.478 86 A N 5.248 128.208 122.820 0.234 0.000 2.411 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.285 86 A C -0.565 177.088 177.584 0.115 0.000 1.129 86 A CA -0.684 51.419 52.037 0.109 0.000 0.736 86 A CB 0.721 19.780 19.000 0.098 0.000 1.186 86 A HN 0.680 nan 8.150 nan 0.000 0.445 87 D N 1.718 122.041 120.400 -0.128 0.000 2.749 87 D HA 0.115 4.755 4.640 -0.000 0.000 0.222 87 D C 0.764 177.003 176.300 -0.103 0.000 1.131 87 D CA 1.686 55.468 54.000 -0.364 0.000 0.845 87 D CB 0.554 41.278 40.800 -0.127 0.000 1.196 87 D HN 0.838 nan 8.370 nan 0.000 0.503 88 A N 3.450 126.134 122.820 -0.227 0.000 2.579 88 A HA 0.144 4.464 4.320 -0.000 0.000 0.254 88 A C 0.820 178.252 177.584 -0.254 0.000 0.873 88 A CA 0.039 52.022 52.037 -0.091 0.000 1.106 88 A CB 0.342 19.201 19.000 -0.235 0.000 1.222 88 A HN 0.647 nan 8.150 nan 0.000 0.470 89 D N 0.809 121.142 120.400 -0.112 0.000 3.911 89 D HA -0.267 4.372 4.640 -0.000 0.000 0.184 89 D C 1.037 177.203 176.300 -0.223 0.000 0.769 89 D CA 2.792 56.717 54.000 -0.126 0.000 0.856 89 D CB -0.861 39.889 40.800 -0.083 0.000 0.405 89 D HN 0.756 nan 8.370 nan 0.000 0.331 90 T N -2.327 112.011 114.554 -0.360 0.000 3.269 90 T HA 0.509 4.859 4.350 -0.000 0.000 0.269 90 T C 1.255 175.783 174.700 -0.287 0.000 0.993 90 T CA 0.614 62.583 62.100 -0.219 0.000 0.909 90 T CB 0.425 69.231 68.868 -0.104 0.000 1.115 90 T HN 0.894 nan 8.240 nan 0.000 0.543 91 G N 1.805 110.317 108.800 -0.480 0.000 2.196 91 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.268 91 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.268 91 G C 0.331 175.059 174.900 -0.288 0.000 0.975 91 G CA 0.162 45.031 45.100 -0.385 0.000 0.648 91 G HN 0.848 nan 8.290 nan 0.000 0.538 92 Y N -1.623 118.666 120.300 -0.019 0.000 3.027 92 Y HA 0.035 4.585 4.550 -0.000 0.000 0.195 92 Y C 1.614 177.509 175.900 -0.008 0.000 1.381 92 Y CA 1.437 59.532 58.100 -0.009 0.000 1.015 92 Y CB -1.547 36.905 38.460 -0.012 0.000 1.329 92 Y HN 2.062 nan 8.280 nan 0.000 0.462 93 G N -1.311 107.522 108.800 0.055 0.000 2.409 93 G HA2 0.362 4.322 3.960 -0.000 0.000 0.421 93 G HA3 0.362 4.322 3.960 -0.000 0.000 0.421 93 G C 0.213 175.120 174.900 0.011 0.000 1.259 93 G CA -0.334 44.790 45.100 0.039 0.000 1.011 93 G HN 1.031 nan 8.290 nan 0.000 0.497 94 G N -0.324 108.483 108.800 0.012 0.000 2.611 94 G HA2 0.540 4.500 3.960 -0.000 0.000 0.273 94 G HA3 0.540 4.500 3.960 -0.000 0.000 0.273 94 G C -0.472 174.426 174.900 -0.002 0.000 1.305 94 G CA 0.263 45.364 45.100 0.002 0.000 1.010 94 G HN 0.576 nan 8.290 nan 0.000 0.509 95 P HA -0.200 nan 4.420 nan 0.000 0.220 95 P C 2.031 179.329 177.300 -0.004 0.000 1.155 95 P CA 1.238 64.331 63.100 -0.010 0.000 0.880 95 P CB 0.025 31.719 31.700 -0.011 0.000 0.790 96 I N -2.109 118.461 120.570 0.001 0.000 2.127 96 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 96 I C 2.386 178.508 176.117 0.008 0.000 1.075 96 I CA 1.692 62.995 61.300 0.005 0.000 1.334 96 I CB -0.806 37.198 38.000 0.007 0.000 1.040 96 I HN -0.012 nan 8.210 nan 0.000 0.405 97 M N 0.295 119.904 119.600 0.015 0.000 2.156 97 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 97 M C 2.522 178.831 176.300 0.014 0.000 1.067 97 M CA 1.248 56.566 55.300 0.031 0.000 1.131 97 M CB -0.925 31.710 32.600 0.058 0.000 1.368 97 M HN 0.098 nan 8.290 nan 0.000 0.416 98 V N 0.668 120.576 119.914 -0.010 0.000 2.439 98 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 98 V C 2.584 178.654 176.094 -0.040 0.000 1.074 98 V CA 1.959 64.236 62.300 -0.039 0.000 1.076 98 V CB -1.442 30.363 31.823 -0.029 0.000 0.664 98 V HN 0.504 nan 8.190 nan 0.000 0.461 99 A N 0.027 122.837 122.820 -0.017 0.000 1.984 99 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 99 A C 2.368 179.942 177.584 -0.017 0.000 1.173 99 A CA 0.766 52.797 52.037 -0.008 0.000 0.673 99 A CB -0.241 18.761 19.000 0.004 0.000 0.830 99 A HN 0.549 nan 8.150 nan 0.000 0.453 100 R N -0.396 120.096 120.500 -0.013 0.000 2.066 100 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 100 R C 2.056 178.341 176.300 -0.025 0.000 1.131 100 R CA 1.724 57.820 56.100 -0.006 0.000 0.955 100 R CB -1.440 28.866 30.300 0.008 0.000 0.851 100 R HN 0.383 nan 8.270 nan 0.000 0.432 101 T N 1.227 115.748 114.554 -0.055 0.000 2.653 101 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 101 T C 1.874 176.370 174.700 -0.339 0.000 1.037 101 T CA 2.401 64.399 62.100 -0.170 0.000 1.159 101 T CB -0.485 68.200 68.868 -0.304 0.000 0.859 101 T HN 0.409 nan 8.240 nan 0.000 0.449 102 T N 1.459 115.831 114.554 -0.304 0.000 2.942 102 T HA 0.013 4.362 4.350 -0.000 0.000 0.265 102 T C 1.959 176.640 174.700 -0.031 0.000 1.062 102 T CA 0.968 62.904 62.100 -0.275 0.000 1.139 102 T CB -0.117 68.743 68.868 -0.013 0.000 0.883 102 T HN 0.572 nan 8.240 nan 0.000 0.468 103 E N 1.265 121.465 120.200 0.001 0.000 2.122 103 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 103 E C 2.437 179.072 176.600 0.057 0.000 0.977 103 E CA 0.597 57.022 56.400 0.041 0.000 0.820 103 E CB -0.068 29.650 29.700 0.030 0.000 0.770 103 E HN 0.481 nan 8.360 nan 0.000 0.462 104 Q N -0.111 119.725 119.800 0.061 0.000 2.050 104 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 104 Q C 1.789 177.852 176.000 0.104 0.000 0.980 104 Q CA 1.282 57.128 55.803 0.072 0.000 0.840 104 Q CB -0.177 28.607 28.738 0.076 0.000 0.898 104 Q HN 0.301 nan 8.270 nan 0.000 0.424 105 Y N 0.899 121.132 120.300 -0.111 0.000 2.114 105 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 105 Y C 2.711 178.600 175.900 -0.017 0.000 1.165 105 Y CA 1.487 59.527 58.100 -0.100 0.000 1.148 105 Y CB -0.575 37.742 38.460 -0.238 0.000 0.972 105 Y HN 0.051 nan 8.280 nan 0.000 0.504 106 S N -0.145 115.666 115.700 0.185 0.000 2.365 106 S HA -0.249 4.221 4.470 -0.000 0.000 0.221 106 S C 2.061 176.708 174.600 0.079 0.000 1.037 106 S CA 1.583 59.866 58.200 0.138 0.000 1.060 106 S CB -0.398 62.876 63.200 0.123 0.000 0.974 106 S HN 0.399 nan 8.310 nan 0.000 0.427 107 R N 0.932 121.466 120.500 0.056 0.000 2.103 107 R HA -0.069 4.271 4.340 -0.000 0.000 0.242 107 R C 2.564 178.870 176.300 0.010 0.000 1.142 107 R CA 1.558 57.675 56.100 0.029 0.000 0.960 107 R CB -0.595 29.717 30.300 0.020 0.000 0.858 107 R HN 0.273 nan 8.270 nan 0.000 0.439 108 S N -1.160 114.538 115.700 -0.004 0.000 2.423 108 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 108 S C 1.329 175.911 174.600 -0.030 0.000 1.014 108 S CA 1.189 59.364 58.200 -0.043 0.000 0.965 108 S CB 0.292 63.424 63.200 -0.113 0.000 0.785 108 S HN 0.724 nan 8.310 nan 0.000 0.495 109 G N 0.218 109.021 108.800 0.004 0.000 2.154 109 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.186 109 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.186 109 G C 0.080 174.996 174.900 0.027 0.000 1.000 109 G CA -0.117 44.992 45.100 0.016 0.000 0.664 109 G HN 0.367 nan 8.290 nan 0.000 0.513 110 V N 1.136 121.072 119.914 0.037 0.000 2.599 110 V HA 0.371 4.491 4.120 -0.000 0.000 0.300 110 V C 1.876 178.055 176.094 0.143 0.000 1.034 110 V CA 1.180 63.530 62.300 0.084 0.000 1.115 110 V CB 1.012 32.912 31.823 0.128 0.000 0.934 110 V HN 0.863 nan 8.190 nan 0.000 0.485 111 A N 4.370 127.263 122.820 0.121 0.000 1.874 111 A HA 0.529 4.849 4.320 -0.000 0.000 0.214 111 A C 1.055 178.720 177.584 0.135 0.000 1.189 111 A CA 1.312 53.414 52.037 0.108 0.000 0.615 111 A CB -0.032 19.012 19.000 0.073 0.000 0.830 111 A HN 1.297 nan 8.150 nan 0.000 0.443 112 A N -1.862 121.064 122.820 0.177 0.000 2.609 112 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 112 A C -0.857 176.901 177.584 0.289 0.000 1.096 112 A CA -0.290 51.832 52.037 0.141 0.000 0.684 112 A CB 0.647 19.678 19.000 0.052 0.000 1.282 112 A HN 1.274 nan 8.150 nan 0.000 0.412 113 F N -1.341 118.683 119.950 0.123 0.000 2.686 113 F HA 0.831 5.358 4.527 -0.000 0.000 0.311 113 F C -0.928 174.930 175.800 0.096 0.000 1.128 113 F CA -0.845 57.209 58.000 0.091 0.000 0.946 113 F CB 1.195 40.207 39.000 0.021 0.000 1.336 113 F HN 0.856 nan 8.300 nan 0.000 0.457 114 H N 0.389 119.625 119.070 0.277 0.000 2.727 114 H HA 0.750 5.306 4.556 -0.000 0.000 0.330 114 H C -1.776 173.611 175.328 0.099 0.000 0.986 114 H CA -1.186 54.935 56.048 0.122 0.000 1.251 114 H CB 1.125 30.960 29.762 0.121 0.000 1.493 114 H HN 0.799 nan 8.280 nan 0.000 0.515 115 I N 3.499 124.202 120.570 0.221 0.000 2.488 115 I HA 0.260 4.430 4.170 -0.000 0.000 0.299 115 I C 0.361 176.584 176.117 0.178 0.000 0.984 115 I CA -0.445 60.949 61.300 0.156 0.000 1.250 115 I CB 1.286 39.362 38.000 0.127 0.000 1.389 115 I HN 0.837 nan 8.210 nan 0.000 0.488 116 E N 3.230 123.494 120.200 0.107 0.000 2.355 116 E HA 0.310 4.660 4.350 -0.000 0.000 0.261 116 E C -1.067 175.505 176.600 -0.047 0.000 0.943 116 E CA -0.635 55.752 56.400 -0.022 0.000 0.806 116 E CB 1.430 31.045 29.700 -0.142 0.000 1.286 116 E HN 0.638 nan 8.360 nan 0.000 0.424 117 D N -0.320 119.868 120.400 -0.352 0.000 2.370 117 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 117 D C -0.061 176.147 176.300 -0.153 0.000 1.143 117 D CA -0.104 53.684 54.000 -0.353 0.000 0.834 117 D CB 0.212 40.552 40.800 -0.768 0.000 0.944 117 D HN 0.269 nan 8.370 nan 0.000 0.504 118 Q N 0.219 119.963 119.800 -0.094 0.000 2.199 118 Q HA 0.379 4.718 4.340 -0.000 0.000 0.232 118 Q C 0.286 176.276 176.000 -0.017 0.000 0.969 118 Q CA -1.138 54.635 55.803 -0.050 0.000 0.925 118 Q CB 2.026 30.739 28.738 -0.041 0.000 1.198 118 Q HN 0.266 nan 8.270 nan 0.000 0.494 119 V N -0.694 119.218 119.914 -0.002 0.000 3.096 119 V HA -0.065 4.055 4.120 -0.000 0.000 0.306 119 V C 1.114 177.216 176.094 0.013 0.000 1.088 119 V CA -0.041 62.265 62.300 0.009 0.000 1.129 119 V CB 0.927 32.759 31.823 0.016 0.000 1.014 119 V HN 0.937 nan 8.190 nan 0.000 0.486 120 Q N 2.006 121.819 119.800 0.021 0.000 2.152 120 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 120 Q C 1.443 177.474 176.000 0.052 0.000 0.985 120 Q CA 2.198 58.023 55.803 0.036 0.000 0.863 120 Q CB -0.402 28.366 28.738 0.050 0.000 0.904 120 Q HN 1.132 nan 8.270 nan 0.000 0.422 121 T N -0.301 114.277 114.554 0.041 0.000 4.309 121 T HA 0.245 4.595 4.350 -0.000 0.000 0.242 121 T C -0.421 174.300 174.700 0.036 0.000 1.142 121 T CA -0.634 61.490 62.100 0.040 0.000 1.042 121 T CB -0.323 68.563 68.868 0.030 0.000 1.366 121 T HN 0.170 nan 8.240 nan 0.000 0.942 122 K N 1.430 121.855 120.400 0.042 0.000 2.180 122 K HA 0.458 4.778 4.320 -0.000 0.000 0.251 122 K C 0.580 177.207 176.600 0.046 0.000 1.014 122 K CA -0.943 55.365 56.287 0.035 0.000 0.913 122 K CB 0.722 33.240 32.500 0.030 0.000 1.008 122 K HN 0.607 nan 8.250 nan 0.000 0.490 123 R N 0.020 120.545 120.500 0.041 0.000 2.893 123 R HA 0.516 4.856 4.340 -0.000 0.000 0.245 123 R C -0.601 175.741 176.300 0.070 0.000 1.192 123 R CA -1.031 55.102 56.100 0.056 0.000 1.077 123 R CB 0.603 30.932 30.300 0.049 0.000 1.253 123 R HN 0.736 nan 8.270 nan 0.000 0.505 124 C N 0.996 120.354 119.300 0.097 0.000 2.657 124 C HA 0.235 4.695 4.460 -0.000 0.000 0.420 124 C C 2.258 177.314 174.990 0.110 0.000 1.323 124 C CA 0.626 59.725 59.018 0.135 0.000 1.894 124 C CB -0.167 27.683 27.740 0.184 0.000 2.681 124 C HN 0.921 nan 8.230 nan 0.000 0.613 125 G N 2.674 111.542 108.800 0.113 0.000 2.505 125 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 125 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 125 G C 1.082 175.926 174.900 -0.094 0.000 1.145 125 G CA 0.716 45.810 45.100 -0.009 0.000 0.761 125 G HN 0.957 nan 8.290 nan 0.000 0.571 126 H N -0.640 118.484 119.070 0.090 0.000 2.638 126 H HA 0.493 5.048 4.556 -0.000 0.000 0.293 126 H C -0.728 174.644 175.328 0.072 0.000 1.316 126 H CA -0.085 56.014 56.048 0.086 0.000 1.099 126 H CB -0.000 29.829 29.762 0.112 0.000 1.515 126 H HN 0.114 nan 8.280 nan 0.000 0.505 127 L N 0.262 121.549 121.223 0.107 0.000 2.472 127 L HA 0.486 4.826 4.340 -0.000 0.000 0.260 127 L C -0.260 176.638 176.870 0.047 0.000 0.963 127 L CA -0.682 54.209 54.840 0.083 0.000 0.829 127 L CB 2.018 44.130 42.059 0.088 0.000 1.348 127 L HN 0.173 nan 8.230 nan 0.000 0.408 128 A N 1.107 123.951 122.820 0.041 0.000 2.271 128 A HA 0.674 4.994 4.320 -0.000 0.000 0.288 128 A C 1.046 178.643 177.584 0.022 0.000 1.094 128 A CA 0.396 52.450 52.037 0.028 0.000 0.828 128 A CB 0.440 19.456 19.000 0.027 0.000 1.091 128 A HN 1.500 nan 8.150 nan 0.000 0.493 129 G N -0.289 108.520 108.800 0.015 0.000 2.141 129 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 129 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 129 G C 0.248 175.156 174.900 0.014 0.000 0.982 129 G CA 0.485 45.593 45.100 0.013 0.000 0.662 129 G HN 0.804 nan 8.290 nan 0.000 0.527 130 K N 0.222 120.630 120.400 0.014 0.000 2.469 130 K HA 0.343 4.662 4.320 -0.000 0.000 0.274 130 K C 0.599 177.211 176.600 0.020 0.000 0.983 130 K CA 0.309 56.604 56.287 0.014 0.000 0.974 130 K CB 0.505 33.009 32.500 0.006 0.000 0.913 130 K HN 0.267 nan 8.250 nan 0.000 0.493 131 I N 4.578 125.160 120.570 0.020 0.000 2.411 131 I HA 0.239 4.408 4.170 -0.000 0.000 0.284 131 I C 0.121 176.253 176.117 0.026 0.000 1.012 131 I CA -0.506 60.811 61.300 0.028 0.000 1.119 131 I CB 0.695 38.708 38.000 0.022 0.000 1.261 131 I HN 0.405 nan 8.210 nan 0.000 0.448 132 L N 5.304 126.559 121.223 0.052 0.000 2.448 132 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 132 L C 0.080 176.956 176.870 0.010 0.000 1.104 132 L CA -0.872 53.974 54.840 0.010 0.000 0.800 132 L CB 1.997 44.051 42.059 -0.008 0.000 1.241 132 L HN 0.313 nan 8.230 nan 0.000 0.472 133 V N -0.118 119.784 119.914 -0.020 0.000 2.919 133 V HA 0.293 4.412 4.120 -0.000 0.000 0.316 133 V C -0.891 175.191 176.094 -0.021 0.000 1.077 133 V CA -0.701 61.600 62.300 0.002 0.000 0.977 133 V CB 2.228 34.062 31.823 0.019 0.000 1.039 133 V HN 0.921 nan 8.190 nan 0.000 0.441 134 D N 2.180 122.580 120.400 0.001 0.000 2.363 134 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 134 D C 1.047 177.352 176.300 0.008 0.000 1.236 134 D CA 0.446 54.438 54.000 -0.013 0.000 0.927 134 D CB 0.565 41.371 40.800 0.012 0.000 1.150 134 D HN 0.541 nan 8.370 nan 0.000 0.458 135 T N -0.060 114.493 114.554 -0.000 0.000 2.737 135 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 135 T C 1.037 175.784 174.700 0.078 0.000 1.040 135 T CA 1.659 63.793 62.100 0.056 0.000 1.142 135 T CB -0.294 68.589 68.868 0.025 0.000 0.861 135 T HN 0.438 nan 8.240 nan 0.000 0.456 136 D N 1.163 121.584 120.400 0.035 0.000 2.092 136 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 136 D C 2.440 178.747 176.300 0.012 0.000 0.994 136 D CA 1.579 55.587 54.000 0.014 0.000 0.828 136 D CB -0.720 40.084 40.800 0.006 0.000 0.963 136 D HN 0.387 nan 8.370 nan 0.000 0.450 137 T N 0.238 114.810 114.554 0.031 0.000 2.708 137 T HA -0.213 4.136 4.350 -0.000 0.000 0.266 137 T C 1.863 176.589 174.700 0.044 0.000 1.037 137 T CA 1.115 63.233 62.100 0.028 0.000 1.146 137 T CB -0.743 68.146 68.868 0.034 0.000 0.865 137 T HN 0.152 nan 8.240 nan 0.000 0.435 138 Y N 2.485 122.762 120.300 -0.038 0.000 2.151 138 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 138 Y C 2.260 178.142 175.900 -0.030 0.000 1.166 138 Y CA 0.848 58.924 58.100 -0.040 0.000 1.163 138 Y CB -0.801 37.627 38.460 -0.053 0.000 0.974 138 Y HN 0.031 nan 8.280 nan 0.000 0.511 139 V N -0.920 118.867 119.914 -0.211 0.000 2.427 139 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 139 V C 2.320 178.287 176.094 -0.212 0.000 1.051 139 V CA 2.159 64.293 62.300 -0.277 0.000 1.048 139 V CB -1.287 30.462 31.823 -0.125 0.000 0.666 139 V HN 0.432 nan 8.190 nan 0.000 0.456 140 T N 0.044 114.522 114.554 -0.126 0.000 2.597 140 T HA -0.283 4.066 4.350 -0.000 0.000 0.267 140 T C 2.095 176.734 174.700 -0.102 0.000 1.053 140 T CA 2.148 64.195 62.100 -0.088 0.000 1.165 140 T CB -0.291 68.549 68.868 -0.047 0.000 0.863 140 T HN 0.428 nan 8.240 nan 0.000 0.427 141 R N 0.255 120.686 120.500 -0.115 0.000 2.113 141 R HA -0.109 4.230 4.340 -0.000 0.000 0.244 141 R C 2.399 178.620 176.300 -0.132 0.000 1.142 141 R CA 1.518 57.554 56.100 -0.105 0.000 0.953 141 R CB -0.460 29.788 30.300 -0.086 0.000 0.860 141 R HN 0.356 nan 8.270 nan 0.000 0.438 142 I N 0.229 120.648 120.570 -0.251 0.000 2.202 142 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 142 I C 2.401 178.447 176.117 -0.118 0.000 1.091 142 I CA 1.339 62.512 61.300 -0.212 0.000 1.368 142 I CB -0.924 36.886 38.000 -0.317 0.000 1.058 142 I HN 0.149 nan 8.210 nan 0.000 0.410 143 R N 1.102 121.531 120.500 -0.119 0.000 2.081 143 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 143 R C 2.424 178.698 176.300 -0.043 0.000 1.131 143 R CA 1.694 57.748 56.100 -0.076 0.000 0.960 143 R CB -0.275 29.981 30.300 -0.074 0.000 0.856 143 R HN 0.350 nan 8.270 nan 0.000 0.436 144 A N 0.322 123.119 122.820 -0.039 0.000 1.940 144 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 144 A C 2.302 179.895 177.584 0.014 0.000 1.176 144 A CA 1.828 53.857 52.037 -0.014 0.000 0.631 144 A CB -0.866 18.124 19.000 -0.017 0.000 0.814 144 A HN 0.514 nan 8.150 nan 0.000 0.446 145 A N -0.918 121.922 122.820 0.033 0.000 2.015 145 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 145 A C 2.129 179.758 177.584 0.076 0.000 1.163 145 A CA 1.632 53.733 52.037 0.107 0.000 0.646 145 A CB -0.513 18.597 19.000 0.184 0.000 0.806 145 A HN 0.375 nan 8.150 nan 0.000 0.448 146 V N -0.361 119.567 119.914 0.023 0.000 2.535 146 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 146 V C 2.506 178.608 176.094 0.014 0.000 1.045 146 V CA 1.794 64.100 62.300 0.010 0.000 1.058 146 V CB -0.775 31.038 31.823 -0.017 0.000 0.689 146 V HN 0.621 nan 8.190 nan 0.000 0.461 147 Q N 0.590 120.395 119.800 0.007 0.000 2.016 147 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 147 Q C 2.464 178.476 176.000 0.019 0.000 0.978 147 Q CA 1.752 57.560 55.803 0.008 0.000 0.833 147 Q CB -0.495 28.242 28.738 -0.001 0.000 0.895 147 Q HN 0.601 nan 8.270 nan 0.000 0.427 148 A N 1.731 124.567 122.820 0.027 0.000 1.908 148 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 148 A C 2.103 179.718 177.584 0.050 0.000 1.181 148 A CA 1.784 53.842 52.037 0.035 0.000 0.627 148 A CB -0.644 18.378 19.000 0.036 0.000 0.818 148 A HN 0.314 nan 8.150 nan 0.000 0.445 149 R N -0.588 119.952 120.500 0.067 0.000 2.083 149 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 149 R C 2.301 178.633 176.300 0.053 0.000 1.137 149 R CA 2.157 58.304 56.100 0.078 0.000 0.951 149 R CB -0.365 29.983 30.300 0.080 0.000 0.851 149 R HN 0.639 nan 8.270 nan 0.000 0.434 150 Q N -0.185 119.637 119.800 0.037 0.000 2.020 150 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 150 Q C 2.155 178.170 176.000 0.024 0.000 0.974 150 Q CA 1.543 57.362 55.803 0.027 0.000 0.829 150 Q CB -0.109 28.640 28.738 0.018 0.000 0.894 150 Q HN 0.261 nan 8.270 nan 0.000 0.433 151 R N 0.692 121.205 120.500 0.022 0.000 2.295 151 R HA -0.208 4.131 4.340 -0.000 0.000 0.265 151 R C 1.703 178.016 176.300 0.021 0.000 1.203 151 R CA 1.666 57.777 56.100 0.019 0.000 1.023 151 R CB -0.343 29.967 30.300 0.017 0.000 0.880 151 R HN 0.535 nan 8.270 nan 0.000 0.481 152 I N -5.440 115.147 120.570 0.028 0.000 4.154 152 I HA 0.394 4.563 4.170 -0.000 0.000 0.334 152 I C 0.741 176.876 176.117 0.031 0.000 1.371 152 I CA 0.444 61.762 61.300 0.030 0.000 1.110 152 I CB 1.084 39.104 38.000 0.034 0.000 1.085 152 I HN 0.143 nan 8.210 nan 0.000 0.398 153 G N 1.980 110.798 108.800 0.031 0.000 2.137 153 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 153 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 153 G C 0.186 175.108 174.900 0.037 0.000 1.002 153 G CA 0.391 45.509 45.100 0.030 0.000 0.702 153 G HN 0.589 nan 8.290 nan 0.000 0.515 154 S N -0.472 115.256 115.700 0.047 0.000 2.499 154 S HA 0.525 4.995 4.470 -0.000 0.000 0.279 154 S C 0.893 175.530 174.600 0.062 0.000 1.219 154 S CA -0.157 58.081 58.200 0.062 0.000 1.062 154 S CB 1.003 64.253 63.200 0.083 0.000 0.978 154 S HN 0.153 nan 8.310 nan 0.000 0.489 155 D N 3.257 123.694 120.400 0.061 0.000 2.349 155 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 155 D C 0.703 177.037 176.300 0.058 0.000 1.016 155 D CA 0.054 54.085 54.000 0.052 0.000 0.870 155 D CB -0.205 40.622 40.800 0.044 0.000 0.917 155 D HN 0.650 nan 8.370 nan 0.000 0.524 156 I N 1.560 122.185 120.570 0.091 0.000 3.214 156 I HA -0.219 3.951 4.170 -0.000 0.000 0.332 156 I C -0.223 175.904 176.117 0.016 0.000 1.225 156 I CA 0.250 61.618 61.300 0.114 0.000 1.453 156 I CB 0.552 38.711 38.000 0.264 0.000 1.321 156 I HN -0.316 nan 8.210 nan 0.000 0.518 157 V N 8.728 128.632 119.914 -0.018 0.000 2.455 157 V HA 0.088 4.208 4.120 -0.000 0.000 0.273 157 V C 0.205 176.151 176.094 -0.247 0.000 1.045 157 V CA -0.465 61.789 62.300 -0.078 0.000 0.976 157 V CB 1.068 32.869 31.823 -0.038 0.000 0.993 157 V HN 0.428 nan 8.190 nan 0.000 0.475 158 V N 7.343 127.102 119.914 -0.259 0.000 2.461 158 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 158 V C 0.104 176.077 176.094 -0.201 0.000 1.047 158 V CA -0.167 61.884 62.300 -0.415 0.000 0.955 158 V CB 1.216 32.884 31.823 -0.259 0.000 0.988 158 V HN 0.632 nan 8.190 nan 0.000 0.471 159 I N 4.244 124.693 120.570 -0.201 0.000 2.389 159 I HA 0.611 4.781 4.170 -0.000 0.000 0.288 159 I C 0.310 176.466 176.117 0.066 0.000 0.999 159 I CA -0.429 60.857 61.300 -0.023 0.000 1.129 159 I CB 1.693 39.734 38.000 0.068 0.000 1.288 159 I HN 0.678 nan 8.210 nan 0.000 0.444 160 A N 7.419 130.313 122.820 0.123 0.000 2.276 160 A HA 0.671 4.991 4.320 -0.000 0.000 0.316 160 A C -0.289 177.409 177.584 0.190 0.000 1.229 160 A CA -0.518 51.653 52.037 0.223 0.000 0.851 160 A CB 0.691 19.901 19.000 0.350 0.000 1.165 160 A HN 0.811 nan 8.150 nan 0.000 0.513 161 R N 1.557 122.106 120.500 0.082 0.000 2.637 161 R HA 0.653 4.992 4.340 -0.000 0.000 0.291 161 R C -0.955 175.179 176.300 -0.276 0.000 0.963 161 R CA -0.107 55.860 56.100 -0.221 0.000 0.901 161 R CB 1.683 31.490 30.300 -0.823 0.000 1.160 161 R HN 0.650 nan 8.270 nan 0.000 0.457 162 T N 0.914 115.312 114.554 -0.261 0.000 2.861 162 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 162 T C -0.565 173.990 174.700 -0.243 0.000 1.003 162 T CA -0.654 61.248 62.100 -0.329 0.000 0.977 162 T CB 1.358 70.054 68.868 -0.287 0.000 0.996 162 T HN 0.689 nan 8.240 nan 0.000 0.448 163 D N 2.679 122.929 120.400 -0.250 0.000 2.462 163 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 163 D C 1.567 177.797 176.300 -0.116 0.000 1.173 163 D CA 0.123 54.022 54.000 -0.169 0.000 0.831 163 D CB 0.709 41.413 40.800 -0.160 0.000 1.001 163 D HN 0.653 nan 8.370 nan 0.000 0.499 164 S N 0.155 115.770 115.700 -0.142 0.000 2.436 164 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 164 S C 2.007 176.611 174.600 0.007 0.000 1.014 164 S CA -0.006 58.135 58.200 -0.098 0.000 0.950 164 S CB -0.047 63.021 63.200 -0.219 0.000 0.784 164 S HN 0.186 nan 8.310 nan 0.000 0.504 165 L N 2.960 124.169 121.223 -0.023 0.000 1.997 165 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 165 L C 2.685 179.583 176.870 0.048 0.000 1.074 165 L CA 2.680 57.532 54.840 0.020 0.000 0.763 165 L CB -1.281 40.791 42.059 0.022 0.000 0.890 165 L HN 0.641 nan 8.230 nan 0.000 0.434 166 Q N -2.176 117.639 119.800 0.025 0.000 2.167 166 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 166 Q C 1.527 177.546 176.000 0.032 0.000 0.970 166 Q CA 2.123 57.941 55.803 0.025 0.000 0.855 166 Q CB -0.722 28.019 28.738 0.004 0.000 0.911 166 Q HN 0.546 nan 8.270 nan 0.000 0.438 167 T N -0.284 114.304 114.554 0.056 0.000 2.815 167 T HA -0.001 4.349 4.350 -0.000 0.000 0.244 167 T C 1.143 175.844 174.700 0.002 0.000 1.040 167 T CA 1.258 63.383 62.100 0.041 0.000 1.176 167 T CB -0.386 68.562 68.868 0.133 0.000 0.880 167 T HN 0.405 nan 8.240 nan 0.000 0.414 168 H N 0.822 119.883 119.070 -0.015 0.000 2.497 168 H HA 0.474 5.030 4.556 -0.000 0.000 0.282 168 H C 1.202 176.534 175.328 0.007 0.000 1.003 168 H CA 0.682 56.724 56.048 -0.009 0.000 1.307 168 H CB -0.037 29.712 29.762 -0.023 0.000 1.437 168 H HN 0.648 nan 8.280 nan 0.000 0.544 169 G N -1.301 107.574 108.800 0.124 0.000 2.459 169 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.685 169 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.685 169 G C -0.033 174.941 174.900 0.124 0.000 1.303 169 G CA -0.216 44.952 45.100 0.114 0.000 0.907 169 G HN 0.252 nan 8.290 nan 0.000 0.632 170 Y N 0.476 120.797 120.300 0.036 0.000 2.224 170 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 170 Y C 2.679 178.599 175.900 0.033 0.000 1.146 170 Y CA 2.593 60.713 58.100 0.033 0.000 1.182 170 Y CB 0.131 38.608 38.460 0.030 0.000 0.983 170 Y HN 0.609 nan 8.280 nan 0.000 0.524 171 E N 0.532 120.834 120.200 0.169 0.000 2.086 171 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 171 E C 2.013 178.587 176.600 -0.044 0.000 1.012 171 E CA 1.827 58.271 56.400 0.072 0.000 0.812 171 E CB -0.424 29.338 29.700 0.103 0.000 0.743 171 E HN 0.620 nan 8.360 nan 0.000 0.453 172 E N 0.982 121.170 120.200 -0.021 0.000 2.077 172 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 172 E C 2.025 178.556 176.600 -0.114 0.000 0.989 172 E CA 1.696 58.070 56.400 -0.043 0.000 0.800 172 E CB -0.093 29.612 29.700 0.009 0.000 0.746 172 E HN 0.192 nan 8.360 nan 0.000 0.452 173 S N -0.262 115.337 115.700 -0.168 0.000 2.370 173 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 173 S C 2.113 176.593 174.600 -0.200 0.000 1.033 173 S CA 1.464 59.541 58.200 -0.205 0.000 1.011 173 S CB -0.884 62.177 63.200 -0.231 0.000 0.852 173 S HN 0.186 nan 8.310 nan 0.000 0.457 174 V N 2.910 122.651 119.914 -0.288 0.000 2.307 174 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 174 V C 3.057 179.116 176.094 -0.058 0.000 1.045 174 V CA 1.411 63.605 62.300 -0.178 0.000 1.024 174 V CB -1.845 29.860 31.823 -0.195 0.000 0.651 174 V HN 0.600 nan 8.190 nan 0.000 0.449 175 A N 0.705 123.490 122.820 -0.058 0.000 1.884 175 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 175 A C 2.416 179.999 177.584 -0.001 0.000 1.197 175 A CA 2.429 54.452 52.037 -0.023 0.000 0.637 175 A CB -0.652 18.334 19.000 -0.022 0.000 0.827 175 A HN 0.526 nan 8.150 nan 0.000 0.450 176 R N -0.844 119.652 120.500 -0.006 0.000 2.113 176 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 176 R C 2.124 178.511 176.300 0.145 0.000 1.142 176 R CA 1.752 57.886 56.100 0.056 0.000 0.953 176 R CB -0.766 29.506 30.300 -0.047 0.000 0.860 176 R HN 0.530 nan 8.270 nan 0.000 0.438 177 L N 0.406 121.707 121.223 0.131 0.000 2.093 177 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 177 L C 2.707 179.679 176.870 0.171 0.000 1.085 177 L CA 1.385 56.393 54.840 0.279 0.000 0.755 177 L CB -0.313 41.945 42.059 0.332 0.000 0.904 177 L HN 0.136 nan 8.230 nan 0.000 0.435 178 R N -0.133 120.392 120.500 0.040 0.000 2.080 178 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 178 R C 2.439 178.658 176.300 -0.136 0.000 1.137 178 R CA 1.393 57.434 56.100 -0.098 0.000 0.943 178 R CB -0.864 29.403 30.300 -0.055 0.000 0.846 178 R HN 0.359 nan 8.270 nan 0.000 0.431 179 A N 1.638 124.430 122.820 -0.047 0.000 1.915 179 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 179 A C 2.430 179.962 177.584 -0.086 0.000 1.198 179 A CA 2.339 54.350 52.037 -0.044 0.000 0.647 179 A CB -0.834 18.181 19.000 0.025 0.000 0.825 179 A HN 0.483 nan 8.150 nan 0.000 0.456 180 A N -0.696 122.106 122.820 -0.030 0.000 1.929 180 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 180 A C 2.172 179.632 177.584 -0.207 0.000 1.176 180 A CA 1.647 53.653 52.037 -0.052 0.000 0.628 180 A CB -0.450 18.647 19.000 0.161 0.000 0.816 180 A HN 0.651 nan 8.150 nan 0.000 0.444 181 R N 0.323 120.471 120.500 -0.587 0.000 2.080 181 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 181 R C 0.628 176.579 176.300 -0.581 0.000 1.137 181 R CA 2.043 57.423 56.100 -1.200 0.000 0.943 181 R CB -0.504 28.794 30.300 -1.670 0.000 0.846 181 R HN 0.295 nan 8.270 nan 0.000 0.431 182 D N -0.233 119.932 120.400 -0.392 0.000 2.390 182 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 182 D C 0.696 176.891 176.300 -0.175 0.000 1.040 182 D CA 0.992 54.850 54.000 -0.237 0.000 0.923 182 D CB 0.571 41.266 40.800 -0.175 0.000 0.886 182 D HN 0.495 nan 8.370 nan 0.000 0.532 183 A N -1.007 121.705 122.820 -0.180 0.000 2.192 183 A HA 0.537 4.857 4.320 -0.000 0.000 0.208 183 A C 1.698 179.218 177.584 -0.105 0.000 1.220 183 A CA 0.660 52.619 52.037 -0.130 0.000 0.900 183 A CB 0.647 19.564 19.000 -0.138 0.000 0.937 183 A HN 0.188 nan 8.150 nan 0.000 0.487 184 G N -1.544 107.187 108.800 -0.116 0.000 2.183 184 G HA2 0.248 4.207 3.960 -0.000 0.000 0.168 184 G HA3 0.248 4.207 3.960 -0.000 0.000 0.168 184 G C 0.354 175.264 174.900 0.015 0.000 1.008 184 G CA 0.033 45.096 45.100 -0.062 0.000 0.677 184 G HN 1.440 nan 8.290 nan 0.000 0.498 185 A N 0.392 123.252 122.820 0.068 0.000 2.477 185 A HA 0.525 4.845 4.320 -0.000 0.000 0.246 185 A C 1.132 178.979 177.584 0.439 0.000 1.078 185 A CA 0.753 52.913 52.037 0.205 0.000 0.770 185 A CB 0.295 19.461 19.000 0.276 0.000 1.011 185 A HN 0.200 nan 8.150 nan 0.000 0.494 186 D N 0.488 121.042 120.400 0.257 0.000 2.317 186 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 186 D C -0.026 176.355 176.300 0.135 0.000 0.966 186 D CA 1.201 55.352 54.000 0.252 0.000 0.876 186 D CB 0.321 41.166 40.800 0.074 0.000 0.927 186 D HN 0.239 nan 8.370 nan 0.000 0.519 187 V N -0.542 119.307 119.914 -0.108 0.000 3.048 187 V HA 0.557 4.677 4.120 -0.000 0.000 0.303 187 V C 0.039 175.670 176.094 -0.773 0.000 1.214 187 V CA -1.121 60.860 62.300 -0.532 0.000 0.984 187 V CB 2.283 33.950 31.823 -0.260 0.000 1.054 187 V HN 0.025 nan 8.190 nan 0.000 0.430 188 G N 1.225 109.357 108.800 -1.114 0.000 2.420 188 G HA2 0.737 4.697 3.960 -0.000 0.000 0.331 188 G HA3 0.737 4.697 3.960 -0.000 0.000 0.331 188 G C -1.611 173.132 174.900 -0.262 0.000 1.168 188 G CA -0.507 44.097 45.100 -0.827 0.000 0.936 188 G HN 0.668 nan 8.290 nan 0.000 0.479 189 F N 3.097 122.917 119.950 -0.217 0.000 2.771 189 F HA 0.451 4.978 4.527 -0.000 0.000 0.365 189 F C -0.797 174.927 175.800 -0.128 0.000 1.169 189 F CA -1.023 56.871 58.000 -0.177 0.000 1.093 189 F CB 1.188 40.063 39.000 -0.209 0.000 1.363 189 F HN 0.318 nan 8.300 nan 0.000 0.496 190 L N 5.964 127.352 121.223 0.274 0.000 2.288 190 L HA 0.328 4.668 4.340 -0.000 0.000 0.283 190 L C -0.049 176.965 176.870 0.239 0.000 1.072 190 L CA -0.529 54.431 54.840 0.200 0.000 0.862 190 L CB 0.454 42.570 42.059 0.096 0.000 1.245 190 L HN 0.595 nan 8.230 nan 0.000 0.432 191 E N 3.826 124.195 120.200 0.282 0.000 2.414 191 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 191 E C 0.838 177.443 176.600 0.010 0.000 1.000 191 E CA 0.888 57.414 56.400 0.209 0.000 0.914 191 E CB 0.721 30.395 29.700 -0.044 0.000 0.948 191 E HN 0.726 nan 8.360 nan 0.000 0.444 192 G N 4.503 113.256 108.800 -0.077 0.000 2.212 192 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.255 192 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.255 192 G C 0.169 175.079 174.900 0.016 0.000 1.062 192 G CA 0.044 45.066 45.100 -0.129 0.000 0.815 192 G HN 0.567 nan 8.290 nan 0.000 0.497 193 I N 0.929 121.535 120.570 0.060 0.000 2.742 193 I HA 0.027 4.196 4.170 -0.000 0.000 0.287 193 I C 1.791 177.965 176.117 0.094 0.000 1.186 193 I CA 0.908 62.267 61.300 0.097 0.000 1.417 193 I CB 0.686 38.748 38.000 0.103 0.000 1.377 193 I HN 0.175 nan 8.210 nan 0.000 0.556 194 T N 3.438 118.049 114.554 0.095 0.000 3.067 194 T HA 0.034 4.384 4.350 -0.000 0.000 0.257 194 T C 0.539 175.277 174.700 0.065 0.000 1.105 194 T CA 0.371 62.517 62.100 0.077 0.000 1.104 194 T CB 0.022 68.931 68.868 0.068 0.000 0.925 194 T HN 0.781 nan 8.240 nan 0.000 0.498 195 S N -0.485 115.254 115.700 0.065 0.000 2.638 195 S HA 0.597 5.067 4.470 -0.000 0.000 0.274 195 S C 0.216 174.855 174.600 0.065 0.000 1.157 195 S CA -1.135 57.097 58.200 0.052 0.000 0.826 195 S CB 2.148 65.365 63.200 0.027 0.000 1.139 195 S HN -0.077 nan 8.310 nan 0.000 0.474 196 R N 1.052 121.585 120.500 0.056 0.000 2.096 196 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 196 R C 2.205 178.532 176.300 0.045 0.000 1.127 196 R CA 1.884 58.022 56.100 0.062 0.000 0.968 196 R CB -0.555 29.773 30.300 0.046 0.000 0.861 196 R HN 0.910 nan 8.270 nan 0.000 0.440 197 E N 0.501 120.714 120.200 0.020 0.000 2.150 197 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 197 E C 1.827 178.416 176.600 -0.018 0.000 0.985 197 E CA 1.355 57.752 56.400 -0.006 0.000 0.814 197 E CB -0.269 29.419 29.700 -0.020 0.000 0.752 197 E HN 0.328 nan 8.360 nan 0.000 0.466 198 M N -0.280 119.320 119.600 0.001 0.000 2.394 198 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 198 M C 1.955 178.316 176.300 0.103 0.000 1.073 198 M CA 1.390 56.701 55.300 0.018 0.000 1.111 198 M CB 0.002 32.641 32.600 0.064 0.000 1.401 198 M HN 0.344 nan 8.290 nan 0.000 0.448 199 A N 0.731 123.616 122.820 0.108 0.000 1.855 199 A HA -0.076 4.243 4.320 -0.000 0.000 0.213 199 A C 2.044 179.617 177.584 -0.019 0.000 1.195 199 A CA 1.054 53.178 52.037 0.145 0.000 0.610 199 A CB -0.508 18.656 19.000 0.273 0.000 0.837 199 A HN 0.490 nan 8.150 nan 0.000 0.444 200 R N -0.820 119.664 120.500 -0.026 0.000 2.103 200 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 200 R C 2.454 178.724 176.300 -0.050 0.000 1.142 200 R CA 1.775 57.834 56.100 -0.068 0.000 0.960 200 R CB -0.367 29.911 30.300 -0.038 0.000 0.858 200 R HN 0.597 nan 8.270 nan 0.000 0.439 201 Q N 0.901 120.695 119.800 -0.010 0.000 2.045 201 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 201 Q C 2.261 178.308 176.000 0.080 0.000 0.991 201 Q CA 2.442 58.260 55.803 0.024 0.000 0.851 201 Q CB -0.681 28.049 28.738 -0.014 0.000 0.911 201 Q HN 0.393 nan 8.270 nan 0.000 0.418 202 V N 0.088 120.064 119.914 0.104 0.000 2.343 202 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 202 V C 2.270 178.364 176.094 0.000 0.000 1.051 202 V CA 2.387 64.750 62.300 0.104 0.000 1.036 202 V CB -0.713 31.190 31.823 0.132 0.000 0.654 202 V HN 0.398 nan 8.190 nan 0.000 0.451 203 I N 0.439 120.933 120.570 -0.127 0.000 2.676 203 I HA -0.137 4.032 4.170 -0.000 0.000 0.259 203 I C 2.916 178.990 176.117 -0.072 0.000 1.194 203 I CA 1.185 62.381 61.300 -0.173 0.000 1.473 203 I CB -0.883 36.907 38.000 -0.350 0.000 1.096 203 I HN 0.611 nan 8.210 nan 0.000 0.443 204 Q N 1.362 121.138 119.800 -0.040 0.000 1.890 204 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 204 Q C 1.837 177.855 176.000 0.031 0.000 0.982 204 Q CA 1.925 57.726 55.803 -0.004 0.000 0.856 204 Q CB -1.213 27.525 28.738 0.000 0.000 0.915 204 Q HN 0.468 nan 8.270 nan 0.000 0.427 205 D N -0.004 120.431 120.400 0.058 0.000 2.332 205 D HA -0.098 4.542 4.640 -0.000 0.000 0.209 205 D C 0.586 176.939 176.300 0.089 0.000 0.988 205 D CA 1.036 55.084 54.000 0.079 0.000 0.912 205 D CB 0.020 40.890 40.800 0.116 0.000 0.899 205 D HN 0.481 nan 8.370 nan 0.000 0.477 206 L N -0.042 121.242 121.223 0.103 0.000 3.059 206 L HA 0.370 4.710 4.340 -0.000 0.000 0.298 206 L C 0.155 177.121 176.870 0.160 0.000 1.304 206 L CA -0.567 54.376 54.840 0.172 0.000 0.855 206 L CB 0.955 43.194 42.059 0.300 0.000 1.266 206 L HN -0.208 nan 8.230 nan 0.000 0.572 207 A N -0.331 122.544 122.820 0.093 0.000 2.466 207 A HA 0.502 4.822 4.320 -0.000 0.000 0.238 207 A C 1.524 179.170 177.584 0.103 0.000 1.074 207 A CA 0.878 52.955 52.037 0.067 0.000 0.774 207 A CB 0.137 19.157 19.000 0.034 0.000 1.015 207 A HN 0.823 nan 8.150 nan 0.000 0.498 208 G N -0.668 108.185 108.800 0.089 0.000 2.302 208 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 208 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 208 G C 0.089 175.105 174.900 0.193 0.000 0.995 208 G CA 0.917 46.081 45.100 0.107 0.000 0.622 208 G HN 1.577 nan 8.290 nan 0.000 0.538 209 W N 3.638 124.936 121.300 -0.003 0.000 2.288 209 W HA 0.660 5.320 4.660 -0.000 0.000 0.325 209 W C -2.157 174.367 176.519 0.009 0.000 1.019 209 W CA -3.324 54.022 57.345 0.002 0.000 1.403 209 W CB 0.533 29.994 29.460 0.002 0.000 1.226 209 W HN -0.001 nan 8.180 nan 0.000 0.391 210 P HA -0.084 nan 4.420 nan 0.000 0.263 210 P C -0.461 176.628 177.300 -0.351 0.000 1.168 210 P CA 0.904 63.898 63.100 -0.177 0.000 0.759 210 P CB 0.456 32.074 31.700 -0.137 0.000 0.782 211 L N 2.888 124.009 121.223 -0.170 0.000 2.319 211 L HA 0.667 5.007 4.340 -0.000 0.000 0.267 211 L C -0.061 176.824 176.870 0.024 0.000 1.011 211 L CA -1.093 53.681 54.840 -0.110 0.000 0.818 211 L CB 1.817 43.877 42.059 0.002 0.000 1.316 211 L HN 0.273 nan 8.230 nan 0.000 0.432 212 L N 2.317 123.473 121.223 -0.111 0.000 2.401 212 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 212 L C -1.684 174.774 176.870 -0.687 0.000 0.991 212 L CA -0.642 53.957 54.840 -0.401 0.000 0.818 212 L CB 2.428 44.194 42.059 -0.489 0.000 1.321 212 L HN 0.509 nan 8.230 nan 0.000 0.413 213 L N 3.809 124.472 121.223 -0.933 0.000 2.362 213 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 213 L C -1.166 175.201 176.870 -0.837 0.000 0.998 213 L CA -0.139 54.083 54.840 -1.029 0.000 0.820 213 L CB 1.731 42.916 42.059 -1.456 0.000 1.270 213 L HN 0.646 nan 8.230 nan 0.000 0.415 214 N N 4.628 122.914 118.700 -0.689 0.000 2.645 214 N HA 0.260 5.000 4.740 -0.000 0.000 0.233 214 N C -0.783 174.574 175.510 -0.255 0.000 1.058 214 N CA -0.329 52.431 53.050 -0.483 0.000 0.942 214 N CB 0.499 38.838 38.487 -0.248 0.000 1.210 214 N HN 0.617 nan 8.380 nan 0.000 0.512 215 M N 4.089 123.508 119.600 -0.301 0.000 2.557 215 M HA 0.253 4.732 4.480 -0.000 0.000 0.328 215 M C -1.381 174.911 176.300 -0.014 0.000 1.423 215 M CA -0.500 54.739 55.300 -0.101 0.000 1.418 215 M CB -0.173 32.435 32.600 0.013 0.000 1.381 215 M HN 0.049 nan 8.290 nan 0.000 0.467 216 V N 5.291 125.155 119.914 -0.084 0.000 2.407 216 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 216 V C -0.047 175.942 176.094 -0.175 0.000 1.018 216 V CA -0.831 61.402 62.300 -0.112 0.000 0.842 216 V CB 1.678 33.304 31.823 -0.329 0.000 0.996 216 V HN 0.701 nan 8.190 nan 0.000 0.426 217 E N 3.432 123.525 120.200 -0.178 0.000 2.345 217 E HA 0.352 4.702 4.350 -0.000 0.000 0.259 217 E C 0.221 176.558 176.600 -0.439 0.000 1.117 217 E CA -0.497 55.636 56.400 -0.445 0.000 0.913 217 E CB 0.233 29.486 29.700 -0.745 0.000 1.057 217 E HN 0.795 nan 8.360 nan 0.000 0.432 218 H N -0.830 118.248 119.070 0.014 0.000 2.781 218 H HA -0.201 4.355 4.556 -0.000 0.000 0.301 218 H C 0.435 175.772 175.328 0.016 0.000 1.124 218 H CA 0.732 56.786 56.048 0.012 0.000 1.154 218 H CB -1.921 27.839 29.762 -0.004 0.000 1.355 218 H HN 0.696 nan 8.280 nan 0.000 0.385 219 G N -0.660 108.180 108.800 0.066 0.000 3.434 219 G HA2 0.543 4.503 3.960 -0.000 0.000 0.197 219 G HA3 0.543 4.503 3.960 -0.000 0.000 0.197 219 G C 1.069 176.084 174.900 0.191 0.000 1.559 219 G CA 0.220 45.387 45.100 0.111 0.000 0.852 219 G HN 0.369 nan 8.290 nan 0.000 0.682 220 A N -1.056 121.975 122.820 0.353 0.000 2.169 220 A HA 0.430 4.750 4.320 -0.000 0.000 0.210 220 A C 0.909 178.599 177.584 0.177 0.000 1.168 220 A CA 0.895 53.072 52.037 0.234 0.000 0.813 220 A CB 0.065 19.175 19.000 0.183 0.000 0.861 220 A HN 0.360 nan 8.150 nan 0.000 0.481 221 T N 3.532 118.203 114.554 0.196 0.000 2.770 221 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 221 T C -2.736 172.002 174.700 0.064 0.000 0.997 221 T CA -1.185 60.989 62.100 0.124 0.000 0.949 221 T CB 1.478 70.425 68.868 0.132 0.000 0.941 221 T HN 0.202 nan 8.240 nan 0.000 0.457 222 P HA 0.177 nan 4.420 nan 0.000 0.272 222 P C -0.246 177.075 177.300 0.034 0.000 1.223 222 P CA -0.459 62.668 63.100 0.046 0.000 0.784 222 P CB 0.481 32.212 31.700 0.051 0.000 0.923 223 S N 1.358 117.076 115.700 0.028 0.000 2.599 223 S HA 0.026 4.496 4.470 -0.000 0.000 0.303 223 S C 0.548 175.174 174.600 0.043 0.000 1.267 223 S CA 0.440 58.657 58.200 0.029 0.000 1.055 223 S CB -0.712 62.508 63.200 0.033 0.000 0.790 223 S HN 0.288 nan 8.310 nan 0.000 0.500 224 I N 1.900 122.504 120.570 0.057 0.000 2.644 224 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 224 I C 0.044 176.226 176.117 0.109 0.000 1.180 224 I CA -0.467 60.876 61.300 0.071 0.000 1.040 224 I CB 2.248 40.285 38.000 0.061 0.000 1.255 224 I HN 0.509 nan 8.210 nan 0.000 0.422 225 S N 3.070 118.826 115.700 0.093 0.000 2.580 225 S HA 0.270 4.740 4.470 -0.000 0.000 0.266 225 S C 1.324 176.026 174.600 0.171 0.000 1.354 225 S CA -0.022 58.246 58.200 0.113 0.000 1.008 225 S CB 1.179 64.417 63.200 0.063 0.000 0.898 225 S HN 0.781 nan 8.310 nan 0.000 0.555 226 A N 1.999 124.963 122.820 0.241 0.000 1.841 226 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 226 A C 2.398 180.004 177.584 0.037 0.000 1.199 226 A CA 1.931 54.158 52.037 0.318 0.000 0.621 226 A CB -1.651 17.593 19.000 0.407 0.000 0.835 226 A HN 1.085 nan 8.150 nan 0.000 0.445 227 A N -0.631 122.179 122.820 -0.016 0.000 1.927 227 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 227 A C 2.061 179.559 177.584 -0.143 0.000 1.185 227 A CA 2.201 54.159 52.037 -0.132 0.000 0.639 227 A CB -0.689 18.276 19.000 -0.060 0.000 0.820 227 A HN 0.728 nan 8.150 nan 0.000 0.451 228 E N -0.443 119.731 120.200 -0.043 0.000 2.077 228 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 228 E C 2.186 178.789 176.600 0.004 0.000 0.989 228 E CA 0.986 57.379 56.400 -0.013 0.000 0.800 228 E CB -0.253 29.465 29.700 0.030 0.000 0.746 228 E HN 0.571 nan 8.360 nan 0.000 0.452 229 A N 1.516 124.363 122.820 0.045 0.000 1.902 229 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 229 A C 2.114 179.698 177.584 0.000 0.000 1.181 229 A CA 1.558 53.708 52.037 0.188 0.000 0.623 229 A CB -0.480 18.701 19.000 0.303 0.000 0.818 229 A HN 0.148 nan 8.150 nan 0.000 0.443 230 K N -0.118 119.967 120.400 -0.525 0.000 2.281 230 K HA -0.211 4.108 4.320 -0.000 0.000 0.203 230 K C 1.590 178.010 176.600 -0.300 0.000 1.046 230 K CA 1.753 57.548 56.287 -0.819 0.000 0.938 230 K CB -0.072 31.605 32.500 -1.371 0.000 0.737 230 K HN 0.733 nan 8.250 nan 0.000 0.458 231 E N -0.251 119.844 120.200 -0.174 0.000 2.190 231 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 231 E C 1.884 178.445 176.600 -0.065 0.000 0.978 231 E CA 0.358 56.700 56.400 -0.097 0.000 0.839 231 E CB -0.060 29.598 29.700 -0.070 0.000 0.787 231 E HN 0.173 nan 8.360 nan 0.000 0.473 232 M N 0.069 119.650 119.600 -0.032 0.000 2.255 232 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 232 M C 1.226 177.432 176.300 -0.156 0.000 1.071 232 M CA 1.844 57.115 55.300 -0.048 0.000 1.074 232 M CB -0.264 32.380 32.600 0.073 0.000 1.384 232 M HN 0.526 nan 8.290 nan 0.000 0.415 233 G N -0.827 107.914 108.800 -0.099 0.000 2.184 233 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 233 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 233 G C 0.032 174.894 174.900 -0.063 0.000 0.995 233 G CA -0.639 44.401 45.100 -0.101 0.000 0.651 233 G HN 0.362 nan 8.290 nan 0.000 0.511 234 F N 0.544 120.539 119.950 0.075 0.000 2.496 234 F HA 0.485 5.011 4.527 -0.000 0.000 0.344 234 F C 1.915 177.858 175.800 0.238 0.000 1.155 234 F CA -0.162 57.905 58.000 0.111 0.000 1.302 234 F CB 0.676 39.752 39.000 0.128 0.000 1.159 234 F HN -0.125 nan 8.300 nan 0.000 0.595 235 R N 1.614 122.288 120.500 0.290 0.000 2.257 235 R HA 0.366 4.705 4.340 -0.000 0.000 0.195 235 R C -0.319 175.849 176.300 -0.220 0.000 0.921 235 R CA 0.452 56.618 56.100 0.111 0.000 1.069 235 R CB 0.288 30.601 30.300 0.021 0.000 1.115 235 R HN 0.483 nan 8.270 nan 0.000 0.571 236 I N 0.952 121.353 120.570 -0.283 0.000 2.582 236 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 236 I C -0.690 175.082 176.117 -0.575 0.000 1.066 236 I CA -0.719 60.263 61.300 -0.530 0.000 1.053 236 I CB 2.977 40.749 38.000 -0.381 0.000 1.241 236 I HN -0.186 nan 8.210 nan 0.000 0.421 237 I N 6.780 126.931 120.570 -0.699 0.000 2.509 237 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 237 I C -0.830 174.799 176.117 -0.814 0.000 1.020 237 I CA -0.723 60.178 61.300 -0.665 0.000 1.088 237 I CB 1.772 39.516 38.000 -0.427 0.000 1.267 237 I HN 0.570 nan 8.210 nan 0.000 0.430 238 I N 3.188 123.181 120.570 -0.961 0.000 2.957 238 I HA 0.603 4.773 4.170 -0.000 0.000 0.310 238 I C -1.753 173.651 176.117 -1.188 0.000 1.063 238 I CA -0.726 59.967 61.300 -1.012 0.000 1.033 238 I CB 2.419 39.890 38.000 -0.881 0.000 1.230 238 I HN 0.413 nan 8.210 nan 0.000 0.447 239 F N 1.290 121.103 119.950 -0.229 0.000 2.949 239 F HA 0.457 4.984 4.527 -0.000 0.000 0.376 239 F C -2.280 173.449 175.800 -0.118 0.000 1.205 239 F CA -1.717 56.186 58.000 -0.161 0.000 1.155 239 F CB 0.869 39.808 39.000 -0.101 0.000 1.495 239 F HN 0.209 nan 8.300 nan 0.000 0.551 240 P HA -0.232 nan 4.420 nan 0.000 0.218 240 P C 0.619 177.718 177.300 -0.336 0.000 1.165 240 P CA 1.981 64.936 63.100 -0.242 0.000 0.922 240 P CB 0.011 31.260 31.700 -0.752 0.000 0.794 241 F N -2.336 117.703 119.950 0.148 0.000 2.916 241 F HA 0.416 4.943 4.527 -0.000 0.000 0.294 241 F C 1.787 177.638 175.800 0.085 0.000 1.189 241 F CA -0.364 57.695 58.000 0.098 0.000 1.369 241 F CB -0.765 38.262 39.000 0.046 0.000 0.961 241 F HN -0.108 nan 8.300 nan 0.000 0.508 242 A N 0.338 123.268 122.820 0.184 0.000 1.972 242 A HA 0.032 4.351 4.320 -0.000 0.000 0.219 242 A C 2.258 179.908 177.584 0.110 0.000 1.169 242 A CA 1.964 54.055 52.037 0.090 0.000 0.635 242 A CB -0.406 18.604 19.000 0.016 0.000 0.810 242 A HN 0.455 nan 8.150 nan 0.000 0.446 243 A N -1.163 121.767 122.820 0.184 0.000 1.970 243 A HA 0.359 4.679 4.320 -0.000 0.000 0.204 243 A C 1.988 179.768 177.584 0.327 0.000 1.325 243 A CA 0.648 52.818 52.037 0.221 0.000 0.767 243 A CB -0.626 18.491 19.000 0.196 0.000 0.949 243 A HN 0.472 nan 8.150 nan 0.000 0.481 244 L N 0.348 121.812 121.223 0.402 0.000 1.978 244 L HA -0.168 4.172 4.340 -0.000 0.000 0.218 244 L C 2.446 179.393 176.870 0.129 0.000 1.075 244 L CA 2.292 57.229 54.840 0.162 0.000 0.767 244 L CB -0.661 41.455 42.059 0.095 0.000 0.890 244 L HN 0.394 nan 8.230 nan 0.000 0.434 245 G N 0.114 109.025 108.800 0.184 0.000 2.514 245 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 245 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 245 G C -0.800 174.135 174.900 0.057 0.000 1.198 245 G CA 0.989 46.139 45.100 0.083 0.000 0.780 245 G HN 0.482 nan 8.290 nan 0.000 0.565 246 P HA 0.213 nan 4.420 nan 0.000 0.245 246 P C 1.319 178.657 177.300 0.063 0.000 1.212 246 P CA 1.181 64.316 63.100 0.059 0.000 0.774 246 P CB 0.347 32.081 31.700 0.057 0.000 0.999 247 A N -0.101 122.772 122.820 0.089 0.000 1.984 247 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 247 A C 2.236 179.854 177.584 0.056 0.000 1.173 247 A CA 0.765 52.858 52.037 0.093 0.000 0.673 247 A CB -1.178 17.924 19.000 0.170 0.000 0.830 247 A HN 0.024 nan 8.150 nan 0.000 0.453 248 V N 0.010 119.942 119.914 0.031 0.000 2.358 248 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 248 V C 3.036 179.131 176.094 0.003 0.000 1.047 248 V CA 1.901 64.202 62.300 0.002 0.000 1.035 248 V CB -1.040 30.764 31.823 -0.032 0.000 0.658 248 V HN 0.570 nan 8.190 nan 0.000 0.452 249 A N -0.098 122.725 122.820 0.005 0.000 1.930 249 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 249 A C 2.406 179.996 177.584 0.008 0.000 1.175 249 A CA 1.892 53.930 52.037 0.002 0.000 0.627 249 A CB -0.692 18.309 19.000 0.002 0.000 0.815 249 A HN 0.551 nan 8.150 nan 0.000 0.443 250 A N -0.570 122.261 122.820 0.018 0.000 1.902 250 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 250 A C 2.240 179.833 177.584 0.016 0.000 1.181 250 A CA 1.830 53.878 52.037 0.018 0.000 0.623 250 A CB -0.489 18.526 19.000 0.026 0.000 0.818 250 A HN 0.519 nan 8.150 nan 0.000 0.443 251 M N -1.601 118.011 119.600 0.020 0.000 2.254 251 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 251 M C 2.354 178.660 176.300 0.010 0.000 1.066 251 M CA 1.024 56.334 55.300 0.018 0.000 1.123 251 M CB -0.155 32.460 32.600 0.025 0.000 1.388 251 M HN 0.412 nan 8.290 nan 0.000 0.425 252 R N 0.493 120.997 120.500 0.005 0.000 2.073 252 R HA -0.153 4.186 4.340 -0.000 0.000 0.229 252 R C 1.745 178.045 176.300 0.000 0.000 1.120 252 R CA 1.619 57.719 56.100 0.000 0.000 0.967 252 R CB -0.040 30.256 30.300 -0.005 0.000 0.862 252 R HN 0.258 nan 8.270 nan 0.000 0.436 253 E N 0.326 120.527 120.200 0.001 0.000 2.017 253 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 253 E C 1.825 178.426 176.600 0.002 0.000 0.997 253 E CA 1.820 58.221 56.400 0.001 0.000 0.804 253 E CB -0.270 29.431 29.700 0.001 0.000 0.757 253 E HN 0.410 nan 8.360 nan 0.000 0.448 254 A N 0.258 123.081 122.820 0.004 0.000 1.948 254 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 254 A C 2.101 179.687 177.584 0.004 0.000 1.177 254 A CA 1.944 53.983 52.037 0.004 0.000 0.636 254 A CB -0.481 18.523 19.000 0.007 0.000 0.815 254 A HN 0.235 nan 8.150 nan 0.000 0.449 255 M N -0.971 118.632 119.600 0.004 0.000 2.098 255 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 255 M C 1.933 178.234 176.300 0.002 0.000 1.072 255 M CA 1.437 56.739 55.300 0.004 0.000 1.133 255 M CB -1.563 31.040 32.600 0.005 0.000 1.344 255 M HN 0.520 nan 8.290 nan 0.000 0.414 256 E N 0.127 120.327 120.200 0.001 0.000 2.160 256 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 256 E C 2.060 178.660 176.600 -0.000 0.000 0.991 256 E CA 1.106 57.506 56.400 -0.000 0.000 0.810 256 E CB -0.071 29.628 29.700 -0.002 0.000 0.742 256 E HN 0.380 nan 8.360 nan 0.000 0.466 257 K N 0.716 121.116 120.400 0.000 0.000 2.057 257 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 257 K C 2.218 178.818 176.600 0.000 0.000 1.050 257 K CA 0.870 57.157 56.287 -0.000 0.000 0.935 257 K CB -0.071 32.429 32.500 -0.000 0.000 0.715 257 K HN 0.078 nan 8.250 nan 0.000 0.439 258 L N 1.753 122.976 121.223 0.001 0.000 2.056 258 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 258 L C 2.207 179.078 176.870 0.002 0.000 1.078 258 L CA 1.784 56.625 54.840 0.002 0.000 0.749 258 L CB -0.447 41.614 42.059 0.003 0.000 0.901 258 L HN 0.029 nan 8.230 nan 0.000 0.433 259 K N -0.483 119.918 120.400 0.002 0.000 2.211 259 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 259 K C 2.151 178.752 176.600 0.001 0.000 1.047 259 K CA 1.481 57.769 56.287 0.002 0.000 0.935 259 K CB -0.044 32.457 32.500 0.001 0.000 0.728 259 K HN 0.331 nan 8.250 nan 0.000 0.452 260 R N -0.430 120.070 120.500 0.000 0.000 2.039 260 R HA 0.026 4.366 4.340 -0.000 0.000 0.218 260 R C 1.201 177.501 176.300 0.000 0.000 1.220 260 R CA 1.282 57.382 56.100 -0.000 0.000 0.993 260 R CB -0.126 30.173 30.300 -0.001 0.000 0.881 260 R HN 0.173 nan 8.270 nan 0.000 0.450 261 D N -0.184 120.216 120.400 -0.000 0.000 2.378 261 D HA 0.032 4.672 4.640 -0.000 0.000 0.227 261 D C 0.892 177.192 176.300 0.000 0.000 1.012 261 D CA 0.913 54.913 54.000 -0.000 0.000 0.905 261 D CB -0.063 40.736 40.800 -0.001 0.000 0.895 261 D HN 0.552 nan 8.370 nan 0.000 0.532 262 G N 0.842 109.643 108.800 0.001 0.000 2.233 262 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.270 262 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.270 262 G C 0.237 175.138 174.900 0.002 0.000 1.011 262 G CA 0.792 45.893 45.100 0.002 0.000 0.762 262 G HN 0.451 nan 8.290 nan 0.000 0.511 263 I N -2.155 118.416 120.570 0.001 0.000 2.771 263 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 263 I C -2.247 173.870 176.117 -0.000 0.000 1.527 263 I CA -1.807 59.493 61.300 0.001 0.000 1.024 263 I CB 1.483 39.483 38.000 0.000 0.000 1.388 263 I HN -0.103 nan 8.210 nan 0.000 0.447 264 P HA 0.176 nan 4.420 nan 0.000 0.218 264 P C 0.494 177.792 177.300 -0.003 0.000 1.152 264 P CA 1.447 64.546 63.100 -0.001 0.000 0.826 264 P CB 0.176 31.875 31.700 -0.002 0.000 0.790 265 G N -0.255 108.542 108.800 -0.005 0.000 2.298 265 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.287 265 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.287 265 G C -0.218 174.677 174.900 -0.008 0.000 1.075 265 G CA -0.295 44.802 45.100 -0.006 0.000 0.960 265 G HN 0.228 nan 8.290 nan 0.000 0.502 266 L N -0.340 120.876 121.223 -0.011 0.000 2.417 266 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 266 L C 1.032 177.892 176.870 -0.017 0.000 1.158 266 L CA -0.774 54.057 54.840 -0.015 0.000 0.819 266 L CB 0.501 42.547 42.059 -0.021 0.000 1.112 266 L HN 0.299 nan 8.230 nan 0.000 0.458 267 D N 1.453 121.843 120.400 -0.017 0.000 2.583 267 D HA -0.089 4.551 4.640 -0.000 0.000 0.232 267 D C 1.066 177.353 176.300 -0.023 0.000 1.128 267 D CA 0.430 54.419 54.000 -0.018 0.000 0.859 267 D CB 0.777 41.566 40.800 -0.018 0.000 1.169 267 D HN 0.388 nan 8.370 nan 0.000 0.481 268 K N 2.704 123.092 120.400 -0.020 0.000 2.242 268 K HA -0.269 4.051 4.320 -0.000 0.000 0.206 268 K C 1.592 178.175 176.600 -0.028 0.000 1.045 268 K CA 1.351 57.625 56.287 -0.022 0.000 0.930 268 K CB -0.013 32.477 32.500 -0.016 0.000 0.726 268 K HN 0.634 nan 8.250 nan 0.000 0.462 269 E N 0.874 121.057 120.200 -0.028 0.000 2.216 269 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 269 E C 0.781 177.352 176.600 -0.048 0.000 0.988 269 E CA 0.349 56.729 56.400 -0.033 0.000 0.834 269 E CB 0.153 29.837 29.700 -0.027 0.000 0.772 269 E HN 0.254 nan 8.360 nan 0.000 0.479 270 M N 3.480 123.049 119.600 -0.052 0.000 3.706 270 M HA 0.053 4.532 4.480 -0.000 0.000 0.204 270 M C -0.081 176.162 176.300 -0.095 0.000 1.455 270 M CA 0.085 55.341 55.300 -0.074 0.000 1.659 270 M CB -0.208 32.355 32.600 -0.062 0.000 1.076 270 M HN -0.009 nan 8.290 nan 0.000 0.577 271 T N -2.320 112.173 114.554 -0.102 0.000 2.899 271 T HA 0.212 4.562 4.350 -0.000 0.000 0.295 271 T C -1.864 172.705 174.700 -0.218 0.000 1.033 271 T CA -1.498 60.531 62.100 -0.118 0.000 1.084 271 T CB 0.742 69.559 68.868 -0.084 0.000 0.979 271 T HN 0.155 nan 8.240 nan 0.000 0.532 272 P HA -0.193 nan 4.420 nan 0.000 0.218 272 P C 1.595 178.381 177.300 -0.857 0.000 1.154 272 P CA 1.278 64.054 63.100 -0.539 0.000 0.872 272 P CB 0.024 31.562 31.700 -0.270 0.000 0.790 273 Q N -1.600 117.970 119.800 -0.383 0.000 2.050 273 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 273 Q C 2.207 178.083 176.000 -0.207 0.000 0.980 273 Q CA 1.401 57.080 55.803 -0.207 0.000 0.840 273 Q CB -1.059 27.648 28.738 -0.052 0.000 0.898 273 Q HN 0.210 nan 8.270 nan 0.000 0.424 274 M N 0.068 119.556 119.600 -0.187 0.000 2.106 274 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 274 M C 1.374 177.577 176.300 -0.163 0.000 1.068 274 M CA 1.575 56.794 55.300 -0.134 0.000 1.100 274 M CB -0.291 32.243 32.600 -0.110 0.000 1.351 274 M HN 0.248 nan 8.290 nan 0.000 0.404 275 L N -0.207 120.836 121.223 -0.300 0.000 1.994 275 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 275 L C 2.498 179.285 176.870 -0.139 0.000 1.071 275 L CA 1.955 56.627 54.840 -0.279 0.000 0.745 275 L CB -2.062 39.775 42.059 -0.370 0.000 0.892 275 L HN 0.329 nan 8.230 nan 0.000 0.431 276 F N -0.200 119.729 119.950 -0.034 0.000 2.186 276 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 276 F C 2.762 178.530 175.800 -0.054 0.000 1.090 276 F CA 0.194 58.167 58.000 -0.046 0.000 1.307 276 F CB -0.436 38.530 39.000 -0.057 0.000 1.019 276 F HN 0.014 nan 8.300 nan 0.000 0.489 277 R N 1.114 121.667 120.500 0.090 0.000 2.133 277 R HA -0.182 4.158 4.340 -0.000 0.000 0.245 277 R C 2.104 178.417 176.300 0.020 0.000 1.137 277 R CA 1.583 57.699 56.100 0.027 0.000 0.947 277 R CB -1.209 29.084 30.300 -0.011 0.000 0.865 277 R HN 0.148 nan 8.270 nan 0.000 0.437 278 V N -0.718 119.202 119.914 0.010 0.000 2.392 278 V HA -0.274 3.845 4.120 -0.000 0.000 0.249 278 V C 1.200 177.305 176.094 0.019 0.000 1.059 278 V CA 1.726 64.030 62.300 0.007 0.000 1.051 278 V CB -0.377 31.442 31.823 -0.008 0.000 0.658 278 V HN 0.467 nan 8.190 nan 0.000 0.455 279 C N 1.304 120.631 119.300 0.045 0.000 2.447 279 C HA 0.602 5.062 4.460 -0.000 0.000 0.402 279 C C 1.620 176.625 174.990 0.024 0.000 1.356 279 C CA -0.638 58.401 59.018 0.035 0.000 1.712 279 C CB -1.455 26.315 27.740 0.050 0.000 2.540 279 C HN 0.743 nan 8.230 nan 0.000 0.593 280 G N 1.881 110.689 108.800 0.012 0.000 2.390 280 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.299 280 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.299 280 G C 0.750 175.637 174.900 -0.022 0.000 1.002 280 G CA 0.682 45.779 45.100 -0.005 0.000 0.979 280 G HN 0.772 nan 8.290 nan 0.000 0.513 281 L N -0.997 120.220 121.223 -0.009 0.000 2.187 281 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 281 L C 2.087 178.887 176.870 -0.117 0.000 1.100 281 L CA 2.790 57.591 54.840 -0.065 0.000 0.765 281 L CB -0.146 41.915 42.059 0.004 0.000 0.904 281 L HN 0.285 nan 8.230 nan 0.000 0.437 282 D N -0.214 120.145 120.400 -0.067 0.000 2.144 282 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 282 D C 2.000 178.265 176.300 -0.058 0.000 0.978 282 D CA 1.456 55.417 54.000 -0.066 0.000 0.833 282 D CB -0.014 40.765 40.800 -0.034 0.000 0.961 282 D HN 0.581 nan 8.370 nan 0.000 0.470 283 E N 0.888 121.062 120.200 -0.043 0.000 2.076 283 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 283 E C 2.186 178.768 176.600 -0.030 0.000 0.979 283 E CA 0.366 56.751 56.400 -0.026 0.000 0.807 283 E CB -0.575 29.116 29.700 -0.015 0.000 0.761 283 E HN 0.036 nan 8.360 nan 0.000 0.454 284 S N 1.477 117.146 115.700 -0.053 0.000 2.359 284 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 284 S C 2.030 176.605 174.600 -0.043 0.000 1.039 284 S CA 1.524 59.695 58.200 -0.048 0.000 1.042 284 S CB -0.294 62.854 63.200 -0.086 0.000 0.915 284 S HN 0.196 nan 8.310 nan 0.000 0.439 285 M N 0.753 120.246 119.600 -0.177 0.000 2.159 285 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 285 M C 2.019 178.342 176.300 0.038 0.000 1.063 285 M CA 1.350 56.510 55.300 -0.233 0.000 1.110 285 M CB -0.164 32.170 32.600 -0.444 0.000 1.374 285 M HN 0.188 nan 8.290 nan 0.000 0.411 286 K N -0.698 119.707 120.400 0.008 0.000 2.097 286 K HA -0.115 4.204 4.320 -0.000 0.000 0.205 286 K C 1.692 178.326 176.600 0.056 0.000 1.050 286 K CA 1.248 57.556 56.287 0.036 0.000 0.938 286 K CB -0.124 32.384 32.500 0.013 0.000 0.718 286 K HN 0.221 nan 8.250 nan 0.000 0.442 287 V N 1.430 121.377 119.914 0.055 0.000 2.343 287 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 287 V C 1.922 178.064 176.094 0.079 0.000 1.051 287 V CA 2.188 64.523 62.300 0.058 0.000 1.036 287 V CB -0.516 31.334 31.823 0.045 0.000 0.654 287 V HN 0.390 nan 8.190 nan 0.000 0.451 288 D N 0.168 120.651 120.400 0.138 0.000 2.149 288 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 288 D C 2.084 178.437 176.300 0.088 0.000 0.990 288 D CA 1.491 55.566 54.000 0.125 0.000 0.839 288 D CB -0.112 40.811 40.800 0.205 0.000 0.948 288 D HN 0.408 nan 8.370 nan 0.000 0.460 289 A N 0.034 122.924 122.820 0.118 0.000 1.858 289 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 289 A C 2.180 179.791 177.584 0.045 0.000 1.190 289 A CA 1.825 53.909 52.037 0.079 0.000 0.617 289 A CB -0.876 18.175 19.000 0.086 0.000 0.827 289 A HN 0.344 nan 8.150 nan 0.000 0.443 290 Q N -0.539 119.285 119.800 0.041 0.000 2.077 290 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 290 Q C 2.300 178.313 176.000 0.021 0.000 0.989 290 Q CA 1.718 57.537 55.803 0.027 0.000 0.853 290 Q CB -0.488 28.265 28.738 0.024 0.000 0.907 290 Q HN 0.681 nan 8.270 nan 0.000 0.418 291 A N 0.055 122.888 122.820 0.022 0.000 2.131 291 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 291 A C 1.613 179.200 177.584 0.005 0.000 1.158 291 A CA 1.283 53.327 52.037 0.012 0.000 0.665 291 A CB -0.679 18.328 19.000 0.011 0.000 0.795 291 A HN 0.580 nan 8.150 nan 0.000 0.460 292 G N -2.746 106.058 108.800 0.007 0.000 2.131 292 G HA2 0.088 4.048 3.960 -0.000 0.000 0.201 292 G HA3 0.088 4.048 3.960 -0.000 0.000 0.201 292 G C 0.501 175.396 174.900 -0.009 0.000 1.000 292 G CA 0.181 45.282 45.100 0.001 0.000 0.680 292 G HN 1.392 nan 8.290 nan 0.000 0.514 293 G N -1.239 107.553 108.800 -0.014 0.000 2.437 293 G HA2 0.737 4.697 3.960 -0.000 0.000 0.319 293 G HA3 0.737 4.697 3.960 -0.000 0.000 0.319 293 G C 0.794 175.664 174.900 -0.050 0.000 1.158 293 G CA 0.223 45.298 45.100 -0.042 0.000 0.899 293 G HN 1.298 nan 8.290 nan 0.000 0.502 294 A N 0.572 123.343 122.820 -0.082 0.000 2.348 294 A HA 0.529 4.849 4.320 -0.000 0.000 0.224 294 A C 2.250 179.745 177.584 -0.147 0.000 1.227 294 A CA 1.171 53.163 52.037 -0.075 0.000 0.885 294 A CB -0.069 18.897 19.000 -0.057 0.000 0.933 294 A HN 1.185 nan 8.150 nan 0.000 0.506 295 A N -0.729 121.912 122.820 -0.299 0.000 2.131 295 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 295 A C 1.364 178.547 177.584 -0.668 0.000 1.158 295 A CA 1.325 53.032 52.037 -0.551 0.000 0.665 295 A CB -0.683 17.836 19.000 -0.801 0.000 0.795 295 A HN 0.569 nan 8.150 nan 0.000 0.460 296 F N -1.235 118.713 119.950 -0.004 0.000 2.706 296 F HA 0.172 4.699 4.527 -0.000 0.000 0.313 296 F C 0.237 176.038 175.800 0.003 0.000 1.096 296 F CA -0.981 57.019 58.000 -0.000 0.000 1.219 296 F CB 0.427 39.427 39.000 -0.000 0.000 1.051 296 F HN -0.049 nan 8.300 nan 0.000 0.568 297 D N 1.835 122.299 120.400 0.107 0.000 2.819 297 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 297 D C 1.000 177.346 176.300 0.076 0.000 1.181 297 D CA 1.729 55.770 54.000 0.068 0.000 0.855 297 D CB 0.191 41.004 40.800 0.021 0.000 1.146 297 D HN 0.611 nan 8.370 nan 0.000 0.540 298 G N 2.518 111.364 108.800 0.076 0.000 2.226 298 G HA2 0.043 4.003 3.960 -0.000 0.000 0.176 298 G HA3 0.043 4.003 3.960 -0.000 0.000 0.176 298 G C 0.881 175.824 174.900 0.072 0.000 1.042 298 G CA 0.084 45.221 45.100 0.061 0.000 0.732 298 G HN 0.992 nan 8.290 nan 0.000 0.494 299 G N -0.924 107.923 108.800 0.079 0.000 2.514 299 G HA2 0.016 3.976 3.960 -0.000 0.000 0.799 299 G HA3 0.016 3.976 3.960 -0.000 0.000 0.799 299 G C 1.151 176.104 174.900 0.088 0.000 1.372 299 G CA 2.522 47.666 45.100 0.073 0.000 0.906 299 G HN 1.906 nan 8.290 nan 0.000 0.525 300 V N -2.633 117.318 119.914 0.062 0.000 3.355 300 V HA 0.400 4.520 4.120 -0.000 0.000 0.330 300 V C -0.125 176.006 176.094 0.061 0.000 1.479 300 V CA 0.428 62.773 62.300 0.074 0.000 1.150 300 V CB 0.403 32.256 31.823 0.049 0.000 1.044 300 V HN 0.473 nan 8.190 nan 0.000 0.501 301 D N 0.416 120.843 120.400 0.046 0.000 2.494 301 D HA 0.817 5.456 4.640 -0.000 0.000 0.259 301 D C 0.032 176.351 176.300 0.032 0.000 1.109 301 D CA -0.279 53.742 54.000 0.034 0.000 1.040 301 D CB 1.322 42.135 40.800 0.021 0.000 1.175 301 D HN 0.128 nan 8.370 nan 0.000 0.584 302 L N 0.000 121.237 121.223 0.023 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.852 54.840 0.020 0.000 0.813 302 L CB 0.000 42.070 42.059 0.019 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502