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 1jsw_1_C DATA FIRST_RESID 5 DATA SEQUENCE IRIEEDLLGT REVPADAYYG VHTLRAIENF YISNNKISDI PEFVRGMVMV DATA SEQUENCE KKAAAMANKE LQTIPKSVAN AIIAACDEVL NNGKCMDQFP VDVYQGGAGT DATA SEQUENCE SVNMNTNEVL ANIGLELMGH QKGEYQYLNP NDHVNKCQST NDAYPTGFRI DATA SEQUENCE AVYSSLIKLV DAINQLREGF ERKAVEFQDI LKMGRTQLQD AVPMTLGQEF DATA SEQUENCE RAFSILLKEE VKNIQRTAEL LLEVNLGATA IGTGLNTPKE YSPLAVKKLA DATA SEQUENCE EVTGFPCVPA EDLIEATSDC GAYVMVHGAL KRLAVKMSKI CNDLRLLSSG DATA SEQUENCE PRAGLNEINL PELQAGSSIM PAKVNPVVPE VVNQVCFKVI GNDTTVTMAA DATA SEQUENCE EAGQLQLNVM EPVIGQAMFE SVHILTNACY NLLEKCINGI TANKEVCEGY DATA SEQUENCE VYNSIGIVTY LNP 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.093 176.117 -0.039 0.000 1.063 5 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 5 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 6 R N 2.708 123.184 120.500 -0.041 0.000 2.854 6 R HA 0.839 5.179 4.340 0.002 0.000 0.271 6 R C -1.852 174.439 176.300 -0.014 0.000 0.994 6 R CA -0.844 55.235 56.100 -0.036 0.000 0.945 6 R CB 2.902 33.165 30.300 -0.061 0.000 1.194 6 R HN 0.812 nan 8.270 nan 0.000 0.476 7 I N 2.887 123.456 120.570 -0.001 0.000 2.420 7 I HA 0.289 4.460 4.170 0.002 0.000 0.282 7 I C -0.601 175.525 176.117 0.014 0.000 1.019 7 I CA -0.563 60.742 61.300 0.007 0.000 1.130 7 I CB 1.294 39.298 38.000 0.006 0.000 1.262 7 I HN 0.741 nan 8.210 nan 0.000 0.454 8 E N 5.841 126.052 120.200 0.018 0.000 2.319 8 E HA 0.219 4.570 4.350 0.002 0.000 0.268 8 E C -0.777 175.833 176.600 0.015 0.000 1.050 8 E CA -0.558 55.856 56.400 0.023 0.000 0.878 8 E CB 1.629 31.350 29.700 0.035 0.000 1.066 8 E HN 0.554 nan 8.360 nan 0.000 0.406 9 E N 1.476 121.682 120.200 0.011 0.000 2.197 9 E HA 0.191 4.542 4.350 0.002 0.000 0.281 9 E C -1.434 175.167 176.600 0.002 0.000 0.995 9 E CA -0.271 56.130 56.400 0.001 0.000 0.808 9 E CB 1.152 30.848 29.700 -0.007 0.000 1.093 9 E HN 0.379 nan 8.360 nan 0.000 0.394 10 D N 2.965 123.362 120.400 -0.005 0.000 2.753 10 D HA 0.122 4.763 4.640 0.002 0.000 0.224 10 D C 0.883 177.171 176.300 -0.021 0.000 1.213 10 D CA -0.644 53.349 54.000 -0.012 0.000 0.833 10 D CB 1.042 41.832 40.800 -0.016 0.000 1.607 10 D HN 0.271 nan 8.370 nan 0.000 0.463 11 L N 1.919 123.126 121.223 -0.026 0.000 2.043 11 L HA -0.099 4.242 4.340 0.002 0.000 0.212 11 L C 1.453 178.306 176.870 -0.029 0.000 1.075 11 L CA 1.278 56.102 54.840 -0.027 0.000 0.752 11 L CB -0.983 41.059 42.059 -0.029 0.000 0.891 11 L HN 0.607 nan 8.230 nan 0.000 0.432 12 L N 0.115 121.315 121.223 -0.038 0.000 2.873 12 L HA 0.285 4.626 4.340 0.002 0.000 0.252 12 L C 0.941 177.793 176.870 -0.030 0.000 1.266 12 L CA 0.494 55.311 54.840 -0.038 0.000 1.111 12 L CB -1.115 40.913 42.059 -0.052 0.000 1.440 12 L HN 0.413 nan 8.230 nan 0.000 0.427 13 G N -0.997 107.789 108.800 -0.023 0.000 2.712 13 G HA2 -0.172 3.789 3.960 0.002 0.000 0.683 13 G HA3 -0.172 3.789 3.960 0.002 0.000 0.683 13 G C -0.067 174.825 174.900 -0.014 0.000 1.320 13 G CA -0.475 44.614 45.100 -0.018 0.000 0.847 13 G HN 0.333 nan 8.290 nan 0.000 0.553 14 T N -0.496 114.052 114.554 -0.010 0.000 2.747 14 T HA 0.668 5.019 4.350 0.002 0.000 0.301 14 T C 0.469 175.168 174.700 -0.002 0.000 0.952 14 T CA -0.602 61.495 62.100 -0.005 0.000 0.983 14 T CB 1.482 70.349 68.868 -0.003 0.000 0.930 14 T HN 0.674 nan 8.240 nan 0.000 0.494 15 R N 2.379 122.880 120.500 0.002 0.000 2.500 15 R HA 0.350 4.691 4.340 0.002 0.000 0.277 15 R C 0.273 176.583 176.300 0.016 0.000 1.026 15 R CA -0.615 55.489 56.100 0.006 0.000 1.058 15 R CB 1.226 31.530 30.300 0.007 0.000 1.078 15 R HN 0.890 nan 8.270 nan 0.000 0.509 16 E N 2.372 122.582 120.200 0.017 0.000 2.158 16 E HA 0.240 4.591 4.350 0.002 0.000 0.271 16 E C -1.359 175.261 176.600 0.033 0.000 0.911 16 E CA -0.635 55.776 56.400 0.018 0.000 0.767 16 E CB 1.800 31.505 29.700 0.007 0.000 1.120 16 E HN 0.246 nan 8.360 nan 0.000 0.405 17 V N 3.462 123.397 119.914 0.035 0.000 2.459 17 V HA 0.458 4.579 4.120 0.002 0.000 0.295 17 V C -2.639 173.444 176.094 -0.018 0.000 1.029 17 V CA -2.428 59.904 62.300 0.052 0.000 0.874 17 V CB 1.577 33.465 31.823 0.109 0.000 0.985 17 V HN 0.572 nan 8.190 nan 0.000 0.438 18 P HA 0.050 nan 4.420 nan 0.000 0.255 18 P C 0.902 178.131 177.300 -0.118 0.000 1.173 18 P CA 1.030 64.098 63.100 -0.054 0.000 0.780 18 P CB 0.686 32.369 31.700 -0.029 0.000 0.758 19 A N 5.132 127.888 122.820 -0.108 0.000 1.954 19 A HA -0.300 4.021 4.320 0.002 0.000 0.222 19 A C 1.690 179.154 177.584 -0.200 0.000 1.199 19 A CA 2.577 54.525 52.037 -0.147 0.000 0.657 19 A CB -1.243 17.684 19.000 -0.121 0.000 0.823 19 A HN 0.597 nan 8.150 nan 0.000 0.463 20 D N 0.368 120.676 120.400 -0.153 0.000 2.310 20 D HA 0.251 4.892 4.640 0.002 0.000 0.212 20 D C 0.892 177.101 176.300 -0.151 0.000 0.965 20 D CA 0.685 54.602 54.000 -0.138 0.000 0.879 20 D CB -0.592 40.180 40.800 -0.047 0.000 0.921 20 D HN 0.531 nan 8.370 nan 0.000 0.510 21 A N -0.026 122.644 122.820 -0.250 0.000 2.444 21 A HA 0.162 4.483 4.320 0.002 0.000 0.273 21 A C -0.086 177.234 177.584 -0.440 0.000 1.136 21 A CA -0.384 51.381 52.037 -0.454 0.000 0.799 21 A CB -0.167 18.293 19.000 -0.900 0.000 1.081 21 A HN 0.147 nan 8.150 nan 0.000 0.509 22 Y N 2.100 122.167 120.300 -0.388 0.000 2.516 22 Y HA -0.029 4.521 4.550 0.001 0.000 0.291 22 Y C 1.190 176.977 175.900 -0.189 0.000 1.131 22 Y CA 0.925 58.891 58.100 -0.224 0.000 1.281 22 Y CB -0.826 37.563 38.460 -0.119 0.000 1.013 22 Y HN 0.819 nan 8.280 nan 0.000 0.554 23 Y N -0.809 119.509 120.300 0.030 0.000 2.219 23 Y HA 0.616 5.167 4.550 0.001 0.000 0.375 23 Y C 0.782 176.673 175.900 -0.016 0.000 1.333 23 Y CA -1.558 56.511 58.100 -0.052 0.000 1.799 23 Y CB -0.374 38.016 38.460 -0.118 0.000 1.611 23 Y HN -0.124 nan 8.280 nan 0.000 0.635 24 G N -1.777 107.263 108.800 0.398 0.000 2.733 24 G HA2 0.449 4.410 3.960 0.002 0.000 0.288 24 G HA3 0.449 4.410 3.960 0.002 0.000 0.288 24 G C 0.355 175.401 174.900 0.244 0.000 1.373 24 G CA -0.556 44.699 45.100 0.259 0.000 0.895 24 G HN 1.167 nan 8.290 nan 0.000 0.479 25 V N -1.229 118.783 119.914 0.163 0.000 2.265 25 V HA -0.426 3.695 4.120 0.002 0.000 0.259 25 V C 2.088 178.251 176.094 0.115 0.000 1.084 25 V CA 2.977 65.346 62.300 0.115 0.000 1.076 25 V CB -1.689 30.176 31.823 0.070 0.000 0.680 25 V HN 0.915 nan 8.190 nan 0.000 0.452 26 H N 0.692 119.772 119.070 0.016 0.000 2.290 26 H HA -0.165 4.392 4.556 0.001 0.000 0.298 26 H C 2.509 177.806 175.328 -0.052 0.000 1.087 26 H CA 2.135 58.178 56.048 -0.008 0.000 1.291 26 H CB -0.157 29.615 29.762 0.016 0.000 1.369 26 H HN 0.528 nan 8.280 nan 0.000 0.492 27 T N 2.307 116.909 114.554 0.080 0.000 2.665 27 T HA -0.191 4.160 4.350 0.002 0.000 0.268 27 T C 2.114 176.651 174.700 -0.272 0.000 1.035 27 T CA 1.159 63.158 62.100 -0.169 0.000 1.151 27 T CB -0.394 68.266 68.868 -0.346 0.000 0.862 27 T HN 0.259 nan 8.240 nan 0.000 0.438 28 L N 1.328 122.434 121.223 -0.194 0.000 1.989 28 L HA -0.157 4.184 4.340 0.002 0.000 0.211 28 L C 2.525 179.348 176.870 -0.078 0.000 1.071 28 L CA 1.972 56.742 54.840 -0.117 0.000 0.749 28 L CB -0.633 41.487 42.059 0.101 0.000 0.890 28 L HN 0.277 nan 8.230 nan 0.000 0.431 29 R N -0.275 120.201 120.500 -0.040 0.000 2.096 29 R HA -0.100 4.241 4.340 0.002 0.000 0.235 29 R C 2.081 178.308 176.300 -0.121 0.000 1.127 29 R CA 1.256 57.313 56.100 -0.072 0.000 0.968 29 R CB -0.433 29.817 30.300 -0.082 0.000 0.861 29 R HN 0.492 nan 8.270 nan 0.000 0.440 30 A N 0.850 123.625 122.820 -0.075 0.000 2.248 30 A HA -0.029 4.292 4.320 0.002 0.000 0.210 30 A C 1.823 179.342 177.584 -0.109 0.000 1.174 30 A CA 0.809 52.768 52.037 -0.131 0.000 0.750 30 A CB -0.430 18.620 19.000 0.084 0.000 0.780 30 A HN 0.220 nan 8.150 nan 0.000 0.478 31 I N -1.499 119.014 120.570 -0.096 0.000 3.427 31 I HA -0.038 4.133 4.170 0.002 0.000 0.288 31 I C 2.034 178.133 176.117 -0.030 0.000 1.249 31 I CA 0.500 61.774 61.300 -0.044 0.000 1.421 31 I CB -0.140 37.814 38.000 -0.076 0.000 1.086 31 I HN 0.332 nan 8.210 nan 0.000 0.448 32 E N 1.134 121.286 120.200 -0.080 0.000 2.099 32 E HA -0.053 4.298 4.350 0.002 0.000 0.191 32 E C 1.583 178.167 176.600 -0.026 0.000 0.962 32 E CA 0.458 56.803 56.400 -0.091 0.000 0.826 32 E CB 0.030 29.667 29.700 -0.104 0.000 0.788 32 E HN 0.430 nan 8.360 nan 0.000 0.461 33 N N 1.121 119.735 118.700 -0.143 0.000 2.013 33 N HA -0.123 4.618 4.740 0.002 0.000 0.195 33 N C 0.425 175.949 175.510 0.024 0.000 1.051 33 N CA 1.075 54.004 53.050 -0.202 0.000 0.851 33 N CB -0.535 37.560 38.487 -0.654 0.000 1.044 33 N HN 0.017 nan 8.380 nan 0.000 0.422 34 F N 1.245 121.316 119.950 0.202 0.000 2.404 34 F HA 0.198 4.726 4.527 0.001 0.000 0.359 34 F C -0.246 175.708 175.800 0.256 0.000 1.134 34 F CA -1.273 56.822 58.000 0.158 0.000 1.160 34 F CB -0.523 38.544 39.000 0.112 0.000 1.186 34 F HN 0.081 nan 8.300 nan 0.000 0.526 35 Y N 2.544 122.965 120.300 0.202 0.000 2.511 35 Y HA 0.545 5.096 4.550 0.001 0.000 0.356 35 Y C -0.250 175.709 175.900 0.098 0.000 1.002 35 Y CA -1.078 57.098 58.100 0.127 0.000 1.127 35 Y CB -0.548 37.954 38.460 0.071 0.000 1.137 35 Y HN 0.269 nan 8.280 nan 0.000 0.652 36 I N 0.163 120.820 120.570 0.145 0.000 4.682 36 I HA 0.075 4.246 4.170 0.002 0.000 0.229 36 I C 1.355 177.534 176.117 0.103 0.000 0.980 36 I CA 0.334 61.647 61.300 0.021 0.000 1.588 36 I CB -0.941 36.973 38.000 -0.144 0.000 1.448 36 I HN 0.485 nan 8.210 nan 0.000 0.457 37 S N 1.315 117.144 115.700 0.215 0.000 2.608 37 S HA 0.095 4.565 4.470 0.002 0.000 0.261 37 S C 0.609 175.311 174.600 0.170 0.000 1.314 37 S CA -0.243 58.090 58.200 0.223 0.000 0.992 37 S CB 0.415 63.843 63.200 0.380 0.000 0.935 37 S HN 0.328 nan 8.310 nan 0.000 0.564 38 N N 1.060 119.837 118.700 0.128 0.000 2.376 38 N HA 0.005 4.746 4.740 0.002 0.000 0.177 38 N C -0.461 175.103 175.510 0.090 0.000 1.024 38 N CA 0.501 53.610 53.050 0.098 0.000 0.893 38 N CB -0.212 38.319 38.487 0.074 0.000 0.980 38 N HN 0.618 nan 8.380 nan 0.000 0.439 39 N N 1.852 120.605 118.700 0.090 0.000 2.406 39 N HA 0.117 4.858 4.740 0.002 0.000 0.251 39 N C -0.372 175.173 175.510 0.059 0.000 1.069 39 N CA 0.151 53.235 53.050 0.057 0.000 0.947 39 N CB 1.360 39.860 38.487 0.022 0.000 1.111 39 N HN 0.165 nan 8.380 nan 0.000 0.497 40 K N 0.802 121.241 120.400 0.065 0.000 2.627 40 K HA 0.404 4.725 4.320 0.002 0.000 0.269 40 K C 0.685 177.321 176.600 0.060 0.000 1.029 40 K CA -0.750 55.587 56.287 0.082 0.000 1.026 40 K CB 0.752 33.313 32.500 0.101 0.000 1.350 40 K HN 0.343 nan 8.250 nan 0.000 0.506 41 I N 2.363 122.993 120.570 0.100 0.000 2.800 41 I HA -0.056 4.115 4.170 0.002 0.000 0.309 41 I C -0.162 175.975 176.117 0.033 0.000 1.182 41 I CA 0.850 62.193 61.300 0.072 0.000 1.794 41 I CB -1.355 36.741 38.000 0.160 0.000 1.548 41 I HN 0.372 nan 8.210 nan 0.000 0.850 42 S N 3.432 119.123 115.700 -0.015 0.000 2.849 42 S HA 0.012 4.483 4.470 0.002 0.000 0.244 42 S C 0.508 175.068 174.600 -0.067 0.000 1.297 42 S CA -0.566 57.620 58.200 -0.023 0.000 1.241 42 S CB -0.695 62.489 63.200 -0.027 0.000 0.958 42 S HN 0.641 nan 8.310 nan 0.000 0.489 43 D N 1.660 122.007 120.400 -0.089 0.000 2.554 43 D HA -0.053 4.588 4.640 0.002 0.000 0.251 43 D C 0.961 177.223 176.300 -0.064 0.000 1.213 43 D CA 0.275 54.195 54.000 -0.133 0.000 0.900 43 D CB 0.226 40.936 40.800 -0.150 0.000 1.135 43 D HN 0.104 nan 8.370 nan 0.000 0.522 44 I N 5.423 125.980 120.570 -0.021 0.000 3.039 44 I HA 0.061 4.232 4.170 0.002 0.000 0.270 44 I C -1.237 174.931 176.117 0.084 0.000 1.150 44 I CA 0.002 61.347 61.300 0.074 0.000 1.448 44 I CB -1.986 36.145 38.000 0.219 0.000 1.197 44 I HN 0.492 nan 8.210 nan 0.000 0.450 45 P HA 0.268 nan 4.420 nan 0.000 0.212 45 P C -0.215 177.175 177.300 0.150 0.000 1.816 45 P CA 0.303 63.496 63.100 0.154 0.000 0.944 45 P CB 0.694 32.570 31.700 0.292 0.000 1.896 46 E N -1.790 118.447 120.200 0.062 0.000 4.795 46 E HA -0.343 4.008 4.350 0.002 0.000 0.162 46 E C 0.940 177.535 176.600 -0.008 0.000 1.142 46 E CA 1.390 57.821 56.400 0.051 0.000 2.419 46 E CB -2.527 27.248 29.700 0.126 0.000 1.740 46 E HN 0.205 nan 8.360 nan 0.000 0.493 47 F N 1.149 120.956 119.950 -0.239 0.000 2.487 47 F HA -0.458 4.070 4.527 0.002 0.000 0.271 47 F C 2.207 177.849 175.800 -0.263 0.000 1.202 47 F CA 2.848 60.648 58.000 -0.335 0.000 1.515 47 F CB -1.478 37.084 39.000 -0.731 0.000 0.796 47 F HN 0.079 nan 8.300 nan 0.000 0.520 48 V N 0.889 120.437 119.914 -0.610 0.000 2.277 48 V HA -0.408 3.713 4.120 0.002 0.000 0.253 48 V C 2.552 178.345 176.094 -0.501 0.000 1.067 48 V CA 2.633 64.455 62.300 -0.796 0.000 1.047 48 V CB -0.749 30.599 31.823 -0.792 0.000 0.649 48 V HN 0.415 nan 8.190 nan 0.000 0.447 49 R N -0.106 120.219 120.500 -0.290 0.000 2.139 49 R HA -0.165 4.176 4.340 0.002 0.000 0.243 49 R C 2.396 178.612 176.300 -0.140 0.000 1.145 49 R CA 1.531 57.535 56.100 -0.161 0.000 0.976 49 R CB -0.773 29.480 30.300 -0.078 0.000 0.866 49 R HN 0.649 nan 8.270 nan 0.000 0.449 50 G N 0.482 109.184 108.800 -0.164 0.000 2.394 50 G HA2 -0.197 3.764 3.960 0.002 0.000 0.215 50 G HA3 -0.197 3.764 3.960 0.002 0.000 0.215 50 G C 1.412 176.208 174.900 -0.172 0.000 1.165 50 G CA 0.159 45.205 45.100 -0.091 0.000 0.784 50 G HN 0.032 nan 8.290 nan 0.000 0.535 51 M N 0.731 120.105 119.600 -0.376 0.000 2.080 51 M HA -0.068 4.413 4.480 0.002 0.000 0.260 51 M C 2.801 179.020 176.300 -0.135 0.000 1.068 51 M CA 1.097 56.210 55.300 -0.310 0.000 1.109 51 M CB -1.258 31.046 32.600 -0.492 0.000 1.342 51 M HN 0.186 nan 8.290 nan 0.000 0.405 52 V N 0.344 120.176 119.914 -0.136 0.000 2.343 52 V HA -0.280 3.841 4.120 0.002 0.000 0.247 52 V C 2.253 178.330 176.094 -0.028 0.000 1.051 52 V CA 1.665 63.941 62.300 -0.041 0.000 1.036 52 V CB -0.297 31.507 31.823 -0.032 0.000 0.654 52 V HN 0.447 nan 8.190 nan 0.000 0.451 53 M N -0.572 118.998 119.600 -0.050 0.000 2.108 53 M HA -0.162 4.319 4.480 0.002 0.000 0.261 53 M C 2.117 178.408 176.300 -0.014 0.000 1.066 53 M CA 2.281 57.559 55.300 -0.037 0.000 1.107 53 M CB -0.390 32.181 32.600 -0.048 0.000 1.356 53 M HN 0.409 nan 8.290 nan 0.000 0.406 54 V N 0.077 119.988 119.914 -0.006 0.000 2.343 54 V HA -0.266 3.855 4.120 0.002 0.000 0.247 54 V C 2.211 178.330 176.094 0.042 0.000 1.051 54 V CA 1.694 64.008 62.300 0.023 0.000 1.036 54 V CB -0.646 31.198 31.823 0.034 0.000 0.654 54 V HN 0.350 nan 8.190 nan 0.000 0.451 55 K N 0.548 120.976 120.400 0.046 0.000 2.025 55 K HA -0.132 4.188 4.320 0.002 0.000 0.207 55 K C 2.137 178.773 176.600 0.060 0.000 1.049 55 K CA 1.367 57.696 56.287 0.070 0.000 0.933 55 K CB -0.511 32.036 32.500 0.079 0.000 0.714 55 K HN 0.383 nan 8.250 nan 0.000 0.438 56 K N 0.244 120.665 120.400 0.036 0.000 2.113 56 K HA -0.145 4.176 4.320 0.002 0.000 0.208 56 K C 1.887 178.497 176.600 0.016 0.000 1.047 56 K CA 1.519 57.820 56.287 0.024 0.000 0.928 56 K CB -0.128 32.375 32.500 0.005 0.000 0.716 56 K HN 0.155 nan 8.250 nan 0.000 0.446 57 A N 0.650 123.474 122.820 0.006 0.000 1.968 57 A HA 0.022 4.343 4.320 0.002 0.000 0.217 57 A C 2.230 179.804 177.584 -0.017 0.000 1.169 57 A CA 1.449 53.477 52.037 -0.014 0.000 0.638 57 A CB -0.489 18.498 19.000 -0.021 0.000 0.812 57 A HN 0.458 nan 8.150 nan 0.000 0.446 58 A N -0.167 122.671 122.820 0.030 0.000 1.968 58 A HA 0.283 4.604 4.320 0.002 0.000 0.217 58 A C 2.418 180.071 177.584 0.115 0.000 1.169 58 A CA 1.679 53.765 52.037 0.083 0.000 0.638 58 A CB -0.789 18.330 19.000 0.198 0.000 0.812 58 A HN 0.860 nan 8.150 nan 0.000 0.446 59 A N -0.099 122.776 122.820 0.091 0.000 1.841 59 A HA -0.116 4.205 4.320 0.002 0.000 0.214 59 A C 2.221 179.844 177.584 0.063 0.000 1.195 59 A CA 1.808 53.899 52.037 0.091 0.000 0.611 59 A CB -0.666 18.378 19.000 0.073 0.000 0.835 59 A HN 0.484 nan 8.150 nan 0.000 0.443 60 M N -0.238 119.380 119.600 0.030 0.000 2.103 60 M HA -0.284 4.197 4.480 0.002 0.000 0.255 60 M C 2.481 178.785 176.300 0.007 0.000 1.074 60 M CA 1.825 57.132 55.300 0.012 0.000 1.090 60 M CB -0.600 31.995 32.600 -0.008 0.000 1.325 60 M HN 0.524 nan 8.290 nan 0.000 0.403 61 A N 0.700 123.508 122.820 -0.020 0.000 1.834 61 A HA -0.226 4.095 4.320 0.002 0.000 0.216 61 A C 1.760 179.375 177.584 0.052 0.000 1.203 61 A CA 2.364 54.367 52.037 -0.057 0.000 0.621 61 A CB -1.352 17.487 19.000 -0.268 0.000 0.841 61 A HN 0.612 nan 8.150 nan 0.000 0.446 62 N N -0.601 118.194 118.700 0.158 0.000 2.096 62 N HA -0.257 4.484 4.740 0.002 0.000 0.195 62 N C 1.897 177.486 175.510 0.131 0.000 1.017 62 N CA 1.918 55.099 53.050 0.219 0.000 0.870 62 N CB -0.171 38.453 38.487 0.228 0.000 1.024 62 N HN 0.569 nan 8.380 nan 0.000 0.434 63 K N 1.322 121.778 120.400 0.093 0.000 1.963 63 K HA -0.123 4.198 4.320 0.002 0.000 0.216 63 K C 1.063 177.696 176.600 0.056 0.000 1.045 63 K CA 0.995 57.323 56.287 0.067 0.000 0.954 63 K CB -0.078 32.451 32.500 0.049 0.000 0.732 63 K HN 0.092 nan 8.250 nan 0.000 0.442 64 E N 1.166 121.391 120.200 0.041 0.000 2.902 64 E HA -0.122 4.229 4.350 0.002 0.000 0.231 64 E C 0.231 176.855 176.600 0.041 0.000 1.422 64 E CA 0.225 56.643 56.400 0.031 0.000 1.418 64 E CB -0.067 29.642 29.700 0.014 0.000 1.323 64 E HN 0.194 nan 8.360 nan 0.000 0.428 65 L N -0.236 121.023 121.223 0.060 0.000 4.462 65 L HA 0.026 4.367 4.340 0.002 0.000 0.441 65 L C -0.125 176.788 176.870 0.073 0.000 1.051 65 L CA 0.327 55.211 54.840 0.074 0.000 1.640 65 L CB 0.297 42.426 42.059 0.116 0.000 1.727 65 L HN 0.063 nan 8.230 nan 0.000 0.627 66 Q N -0.217 119.624 119.800 0.068 0.000 2.489 66 Q HA -0.237 4.104 4.340 0.002 0.000 0.259 66 Q C 1.311 177.352 176.000 0.068 0.000 0.934 66 Q CA 1.250 57.090 55.803 0.061 0.000 1.131 66 Q CB -2.601 26.165 28.738 0.047 0.000 1.472 66 Q HN 0.753 nan 8.270 nan 0.000 0.560 67 T N -1.981 112.624 114.554 0.086 0.000 2.777 67 T HA 0.110 4.461 4.350 0.002 0.000 0.266 67 T C 1.359 176.108 174.700 0.082 0.000 1.040 67 T CA 1.370 63.515 62.100 0.075 0.000 1.141 67 T CB -0.132 68.789 68.868 0.088 0.000 0.868 67 T HN 0.577 nan 8.240 nan 0.000 0.444 68 I N -2.370 118.269 120.570 0.115 0.000 3.145 68 I HA 0.669 4.840 4.170 0.002 0.000 0.313 68 I C -3.156 173.037 176.117 0.128 0.000 1.122 68 I CA -3.615 57.786 61.300 0.169 0.000 0.987 68 I CB 1.390 39.574 38.000 0.308 0.000 1.236 68 I HN -0.334 nan 8.210 nan 0.000 0.453 69 P HA 0.089 nan 4.420 nan 0.000 0.261 69 P C 0.280 177.600 177.300 0.033 0.000 1.203 69 P CA 0.028 63.161 63.100 0.054 0.000 0.767 69 P CB 0.659 32.370 31.700 0.019 0.000 0.785 70 K N 2.488 122.910 120.400 0.036 0.000 2.097 70 K HA -0.272 4.049 4.320 0.002 0.000 0.214 70 K C 1.857 178.469 176.600 0.020 0.000 1.052 70 K CA 2.508 58.813 56.287 0.030 0.000 0.932 70 K CB -0.288 32.228 32.500 0.026 0.000 0.716 70 K HN 0.561 nan 8.250 nan 0.000 0.455 71 S N 0.346 116.052 115.700 0.010 0.000 2.356 71 S HA -0.162 4.309 4.470 0.002 0.000 0.223 71 S C 2.181 176.779 174.600 -0.003 0.000 1.032 71 S CA 1.550 59.753 58.200 0.005 0.000 1.005 71 S CB -1.130 62.074 63.200 0.006 0.000 0.867 71 S HN 0.329 nan 8.310 nan 0.000 0.449 72 V N 1.240 121.130 119.914 -0.039 0.000 2.295 72 V HA 0.045 4.166 4.120 0.002 0.000 0.246 72 V C 2.683 178.770 176.094 -0.011 0.000 1.049 72 V CA 1.577 63.828 62.300 -0.083 0.000 1.024 72 V CB -1.706 29.919 31.823 -0.330 0.000 0.648 72 V HN 0.544 nan 8.190 nan 0.000 0.447 73 A N 0.979 123.812 122.820 0.022 0.000 1.940 73 A HA -0.222 4.099 4.320 0.002 0.000 0.219 73 A C 1.943 179.554 177.584 0.045 0.000 1.176 73 A CA 2.452 54.524 52.037 0.058 0.000 0.631 73 A CB -1.028 18.013 19.000 0.069 0.000 0.814 73 A HN 0.664 nan 8.150 nan 0.000 0.446 74 N N -0.075 118.644 118.700 0.031 0.000 2.300 74 N HA 0.095 4.836 4.740 0.002 0.000 0.179 74 N C 1.718 177.246 175.510 0.029 0.000 1.016 74 N CA 1.176 54.242 53.050 0.027 0.000 0.876 74 N CB -0.380 38.118 38.487 0.019 0.000 0.979 74 N HN 0.435 nan 8.380 nan 0.000 0.432 75 A N 0.610 123.448 122.820 0.030 0.000 1.972 75 A HA -0.058 4.263 4.320 0.002 0.000 0.219 75 A C 2.057 179.672 177.584 0.052 0.000 1.169 75 A CA 0.841 52.903 52.037 0.041 0.000 0.635 75 A CB -0.559 18.469 19.000 0.046 0.000 0.810 75 A HN 0.187 nan 8.150 nan 0.000 0.446 76 I N -0.574 120.028 120.570 0.054 0.000 2.086 76 I HA -0.223 3.948 4.170 0.002 0.000 0.233 76 I C 2.385 178.534 176.117 0.054 0.000 1.060 76 I CA 1.640 62.979 61.300 0.066 0.000 1.326 76 I CB -0.384 37.663 38.000 0.079 0.000 1.067 76 I HN 0.451 nan 8.210 nan 0.000 0.398 77 I N 0.922 121.519 120.570 0.046 0.000 2.381 77 I HA -0.367 3.804 4.170 0.002 0.000 0.255 77 I C 2.487 178.619 176.117 0.026 0.000 1.140 77 I CA 1.708 63.028 61.300 0.032 0.000 1.404 77 I CB -0.087 37.927 38.000 0.024 0.000 1.075 77 I HN 0.284 nan 8.210 nan 0.000 0.433 78 A N 0.940 123.777 122.820 0.029 0.000 1.858 78 A HA -0.117 4.204 4.320 0.002 0.000 0.216 78 A C 2.549 180.151 177.584 0.029 0.000 1.190 78 A CA 1.787 53.839 52.037 0.025 0.000 0.617 78 A CB -1.244 17.772 19.000 0.027 0.000 0.827 78 A HN 0.595 nan 8.150 nan 0.000 0.443 79 A N -0.800 122.046 122.820 0.043 0.000 1.908 79 A HA -0.204 4.117 4.320 0.002 0.000 0.218 79 A C 2.295 179.901 177.584 0.038 0.000 1.181 79 A CA 1.794 53.861 52.037 0.050 0.000 0.627 79 A CB -1.414 17.630 19.000 0.073 0.000 0.818 79 A HN 0.646 nan 8.150 nan 0.000 0.445 80 C N -0.152 119.170 119.300 0.037 0.000 2.413 80 C HA -0.118 4.343 4.460 0.002 0.000 0.277 80 C C 2.181 177.176 174.990 0.009 0.000 1.265 80 C CA 1.048 60.082 59.018 0.026 0.000 1.752 80 C CB -1.164 26.590 27.740 0.024 0.000 1.998 80 C HN 0.588 nan 8.230 nan 0.000 0.489 81 D N 0.339 120.743 120.400 0.007 0.000 2.269 81 D HA -0.067 4.574 4.640 0.002 0.000 0.208 81 D C 2.030 178.327 176.300 -0.005 0.000 0.963 81 D CA 0.788 54.786 54.000 -0.003 0.000 0.864 81 D CB -0.325 40.473 40.800 -0.002 0.000 0.936 81 D HN 0.562 nan 8.370 nan 0.000 0.505 82 E N 0.445 120.644 120.200 -0.001 0.000 2.216 82 E HA -0.039 4.312 4.350 0.002 0.000 0.192 82 E C 2.363 178.952 176.600 -0.017 0.000 0.988 82 E CA 0.142 56.537 56.400 -0.009 0.000 0.834 82 E CB 0.013 29.709 29.700 -0.006 0.000 0.772 82 E HN 0.154 nan 8.360 nan 0.000 0.479 83 V N 1.293 121.201 119.914 -0.010 0.000 2.302 83 V HA -0.169 3.952 4.120 0.002 0.000 0.243 83 V C 2.426 178.509 176.094 -0.019 0.000 1.036 83 V CA 1.152 63.447 62.300 -0.010 0.000 1.020 83 V CB -0.403 31.428 31.823 0.014 0.000 0.657 83 V HN 0.159 nan 8.190 nan 0.000 0.453 84 L N 1.299 122.510 121.223 -0.020 0.000 2.027 84 L HA -0.161 4.180 4.340 0.002 0.000 0.206 84 L C 2.590 179.447 176.870 -0.023 0.000 1.074 84 L CA 1.686 56.509 54.840 -0.027 0.000 0.745 84 L CB -1.242 40.798 42.059 -0.031 0.000 0.898 84 L HN 0.552 nan 8.230 nan 0.000 0.433 85 N N 1.566 120.254 118.700 -0.019 0.000 2.238 85 N HA -0.335 4.406 4.740 0.002 0.000 0.200 85 N C 0.771 176.272 175.510 -0.015 0.000 0.968 85 N CA 2.659 55.700 53.050 -0.016 0.000 0.922 85 N CB -0.912 37.567 38.487 -0.013 0.000 1.059 85 N HN 0.722 nan 8.380 nan 0.000 0.551 86 N N -2.768 115.923 118.700 -0.015 0.000 2.093 86 N HA 0.079 4.820 4.740 0.002 0.000 0.226 86 N C 0.236 175.738 175.510 -0.013 0.000 1.388 86 N CA 0.274 53.316 53.050 -0.012 0.000 0.752 86 N CB -0.469 38.012 38.487 -0.010 0.000 1.240 86 N HN 0.490 nan 8.380 nan 0.000 0.529 87 G N 1.740 110.530 108.800 -0.017 0.000 2.415 87 G HA2 -0.321 3.640 3.960 0.002 0.000 0.283 87 G HA3 -0.321 3.640 3.960 0.002 0.000 0.283 87 G C 0.311 175.201 174.900 -0.016 0.000 1.014 87 G CA 0.763 45.852 45.100 -0.019 0.000 1.323 87 G HN 0.631 nan 8.290 nan 0.000 0.502 88 K N 0.172 120.560 120.400 -0.021 0.000 2.315 88 K HA 0.278 4.599 4.320 0.002 0.000 0.215 88 K C 2.382 178.955 176.600 -0.044 0.000 1.047 88 K CA 1.231 57.500 56.287 -0.030 0.000 1.020 88 K CB -0.756 31.722 32.500 -0.037 0.000 1.211 88 K HN 0.548 nan 8.250 nan 0.000 0.462 89 C N 2.996 122.247 119.300 -0.082 0.000 2.470 89 C HA -0.005 4.456 4.460 0.002 0.000 0.301 89 C C 1.997 176.959 174.990 -0.047 0.000 1.512 89 C CA -0.267 58.657 59.018 -0.155 0.000 1.678 89 C CB -1.973 25.577 27.740 -0.318 0.000 1.551 89 C HN 0.455 nan 8.230 nan 0.000 0.602 90 M N 2.581 122.201 119.600 0.034 0.000 4.612 90 M HA -0.259 4.222 4.480 0.002 0.000 0.307 90 M C 2.218 178.668 176.300 0.250 0.000 1.003 90 M CA 2.603 57.981 55.300 0.130 0.000 1.036 90 M CB -1.849 30.784 32.600 0.055 0.000 1.189 90 M HN 0.559 nan 8.290 nan 0.000 0.728 91 D N 0.008 120.502 120.400 0.157 0.000 4.765 91 D HA -0.265 4.376 4.640 0.002 0.000 0.194 91 D C 1.167 177.589 176.300 0.203 0.000 1.446 91 D CA 1.756 55.855 54.000 0.165 0.000 0.948 91 D CB -0.972 39.883 40.800 0.092 0.000 0.836 91 D HN 0.541 nan 8.370 nan 0.000 0.583 92 Q N -0.578 119.317 119.800 0.158 0.000 2.547 92 Q HA 0.032 4.373 4.340 0.002 0.000 0.217 92 Q C -0.143 175.761 176.000 -0.159 0.000 0.978 92 Q CA 0.280 56.113 55.803 0.049 0.000 0.962 92 Q CB -0.646 28.044 28.738 -0.080 0.000 0.990 92 Q HN 0.465 nan 8.270 nan 0.000 0.538 93 F N 1.827 121.849 119.950 0.121 0.000 2.319 93 F HA 0.256 4.784 4.527 0.001 0.000 0.356 93 F C -1.480 174.356 175.800 0.061 0.000 1.100 93 F CA -2.214 55.833 58.000 0.078 0.000 1.220 93 F CB 1.334 40.370 39.000 0.059 0.000 1.506 93 F HN -0.066 nan 8.300 nan 0.000 0.512 94 P HA 0.058 nan 4.420 nan 0.000 0.261 94 P C -0.105 177.231 177.300 0.059 0.000 1.352 94 P CA 0.373 63.514 63.100 0.067 0.000 0.891 94 P CB 0.254 31.958 31.700 0.007 0.000 1.383 95 V N -0.037 119.934 119.914 0.095 0.000 2.614 95 V HA 0.180 4.301 4.120 0.002 0.000 0.291 95 V C 0.898 177.083 176.094 0.152 0.000 1.049 95 V CA -0.752 61.627 62.300 0.131 0.000 1.038 95 V CB 0.341 32.265 31.823 0.167 0.000 0.980 95 V HN 0.042 nan 8.190 nan 0.000 0.481 96 D N 2.207 122.715 120.400 0.181 0.000 2.449 96 D HA 0.003 4.643 4.640 0.002 0.000 0.236 96 D C 1.270 177.620 176.300 0.083 0.000 1.149 96 D CA 0.356 54.455 54.000 0.164 0.000 0.878 96 D CB 1.886 42.837 40.800 0.251 0.000 1.198 96 D HN 0.511 nan 8.370 nan 0.000 0.446 97 V N 2.186 122.084 119.914 -0.026 0.000 2.594 97 V HA -0.129 3.992 4.120 0.002 0.000 0.253 97 V C 0.607 176.508 176.094 -0.320 0.000 1.069 97 V CA 0.867 63.048 62.300 -0.199 0.000 1.082 97 V CB -1.110 30.511 31.823 -0.337 0.000 0.680 97 V HN 0.370 nan 8.190 nan 0.000 0.469 98 Y N 3.318 123.619 120.300 0.001 0.000 2.425 98 Y HA 0.603 5.154 4.550 0.002 0.000 0.347 98 Y C 0.611 176.432 175.900 -0.130 0.000 0.976 98 Y CA -0.556 57.508 58.100 -0.061 0.000 1.190 98 Y CB 0.451 38.887 38.460 -0.041 0.000 1.136 98 Y HN 0.541 nan 8.280 nan 0.000 0.517 99 Q N 1.777 121.444 119.800 -0.221 0.000 2.983 99 Q HA 0.912 5.253 4.340 0.002 0.000 0.366 99 Q C -0.861 174.543 176.000 -0.994 0.000 0.772 99 Q CA -1.509 53.849 55.803 -0.740 0.000 0.857 99 Q CB 1.826 30.410 28.738 -0.256 0.000 1.286 99 Q HN 0.605 nan 8.270 nan 0.000 0.489 100 G N -1.800 106.318 108.800 -1.136 0.000 2.695 100 G HA2 0.548 4.509 3.960 0.002 0.000 0.290 100 G HA3 0.548 4.509 3.960 0.002 0.000 0.290 100 G C -0.340 174.456 174.900 -0.174 0.000 1.410 100 G CA -0.493 44.282 45.100 -0.543 0.000 0.844 100 G HN 1.326 nan 8.290 nan 0.000 0.478 101 G N -0.722 108.014 108.800 -0.106 0.000 2.460 101 G HA2 0.293 4.254 3.960 0.002 0.000 0.259 101 G HA3 0.293 4.254 3.960 0.002 0.000 0.259 101 G C 1.157 175.981 174.900 -0.128 0.000 0.959 101 G CA 1.173 46.241 45.100 -0.054 0.000 1.330 101 G HN 2.570 nan 8.290 nan 0.000 0.451 102 A N 0.630 123.342 122.820 -0.180 0.000 2.732 102 A HA 0.237 4.558 4.320 0.002 0.000 0.291 102 A C 2.843 180.005 177.584 -0.703 0.000 1.440 102 A CA 1.845 53.705 52.037 -0.295 0.000 0.967 102 A CB -1.253 17.658 19.000 -0.147 0.000 0.946 102 A HN 3.061 nan 8.150 nan 0.000 0.580 103 G N -2.644 105.810 108.800 -0.577 0.000 2.246 103 G HA2 -0.183 3.778 3.960 0.002 0.000 0.273 103 G HA3 -0.183 3.778 3.960 0.002 0.000 0.273 103 G C 1.507 176.171 174.900 -0.394 0.000 1.055 103 G CA 1.588 46.295 45.100 -0.656 0.000 0.851 103 G HN 2.300 nan 8.290 nan 0.000 0.500 104 T N -2.164 112.283 114.554 -0.178 0.000 2.665 104 T HA -0.191 4.160 4.350 0.002 0.000 0.268 104 T C 2.436 177.115 174.700 -0.035 0.000 1.035 104 T CA 2.192 64.277 62.100 -0.026 0.000 1.151 104 T CB -0.574 68.351 68.868 0.096 0.000 0.862 104 T HN 0.623 nan 8.240 nan 0.000 0.438 105 S N 1.115 116.809 115.700 -0.010 0.000 2.423 105 S HA -0.100 4.370 4.470 0.002 0.000 0.238 105 S C 2.109 176.708 174.600 -0.001 0.000 1.028 105 S CA 1.222 59.370 58.200 -0.086 0.000 1.000 105 S CB -0.694 62.610 63.200 0.172 0.000 0.797 105 S HN 0.469 nan 8.310 nan 0.000 0.487 106 V N 2.001 122.003 119.914 0.147 0.000 2.535 106 V HA -0.101 4.020 4.120 0.002 0.000 0.246 106 V C 2.214 178.474 176.094 0.277 0.000 1.045 106 V CA 1.685 64.176 62.300 0.318 0.000 1.058 106 V CB -0.885 31.289 31.823 0.584 0.000 0.689 106 V HN 0.570 nan 8.190 nan 0.000 0.461 107 N N 0.250 119.094 118.700 0.239 0.000 2.058 107 N HA -0.247 4.494 4.740 0.002 0.000 0.191 107 N C 1.806 177.381 175.510 0.108 0.000 1.037 107 N CA 1.912 55.076 53.050 0.191 0.000 0.848 107 N CB -0.288 38.308 38.487 0.182 0.000 1.021 107 N HN 0.231 nan 8.380 nan 0.000 0.422 108 M N 1.054 120.657 119.600 0.005 0.000 2.080 108 M HA -0.110 4.371 4.480 0.002 0.000 0.260 108 M C 1.843 178.128 176.300 -0.026 0.000 1.068 108 M CA 1.353 56.621 55.300 -0.053 0.000 1.109 108 M CB -1.072 31.346 32.600 -0.304 0.000 1.342 108 M HN 0.305 nan 8.290 nan 0.000 0.405 109 N N -0.800 117.873 118.700 -0.045 0.000 2.036 109 N HA -0.160 4.581 4.740 0.002 0.000 0.195 109 N C 1.401 176.893 175.510 -0.031 0.000 1.037 109 N CA 2.314 55.325 53.050 -0.066 0.000 0.855 109 N CB -0.493 37.962 38.487 -0.054 0.000 1.033 109 N HN 0.435 nan 8.380 nan 0.000 0.423 110 T N 1.673 116.356 114.554 0.214 0.000 2.720 110 T HA -0.077 4.274 4.350 0.002 0.000 0.268 110 T C 1.648 176.442 174.700 0.156 0.000 1.037 110 T CA 1.001 63.288 62.100 0.312 0.000 1.144 110 T CB -0.294 68.761 68.868 0.311 0.000 0.864 110 T HN 0.311 nan 8.240 nan 0.000 0.444 111 N N 1.349 120.121 118.700 0.119 0.000 2.018 111 N HA -0.132 4.609 4.740 0.002 0.000 0.196 111 N C 1.934 177.500 175.510 0.094 0.000 1.043 111 N CA 1.487 54.599 53.050 0.103 0.000 0.856 111 N CB -0.340 38.202 38.487 0.092 0.000 1.042 111 N HN 0.602 nan 8.380 nan 0.000 0.423 112 E N 0.357 120.602 120.200 0.076 0.000 2.110 112 E HA -0.079 4.272 4.350 0.002 0.000 0.193 112 E C 2.102 178.749 176.600 0.078 0.000 0.988 112 E CA 0.695 57.142 56.400 0.079 0.000 0.804 112 E CB 0.025 29.776 29.700 0.086 0.000 0.745 112 E HN 0.094 nan 8.360 nan 0.000 0.458 113 V N 1.114 121.049 119.914 0.036 0.000 2.307 113 V HA -0.223 3.898 4.120 0.002 0.000 0.245 113 V C 2.151 178.312 176.094 0.112 0.000 1.045 113 V CA 1.212 63.537 62.300 0.041 0.000 1.024 113 V CB -0.316 31.431 31.823 -0.127 0.000 0.651 113 V HN 0.200 nan 8.190 nan 0.000 0.449 114 L N 0.274 121.564 121.223 0.112 0.000 2.191 114 L HA -0.076 4.265 4.340 0.002 0.000 0.212 114 L C 2.448 179.390 176.870 0.121 0.000 1.103 114 L CA 1.926 56.836 54.840 0.117 0.000 0.769 114 L CB -1.267 40.860 42.059 0.113 0.000 0.908 114 L HN 0.297 nan 8.230 nan 0.000 0.438 115 A N -0.095 122.796 122.820 0.119 0.000 1.825 115 A HA -0.206 4.115 4.320 0.002 0.000 0.214 115 A C 2.048 179.708 177.584 0.128 0.000 1.206 115 A CA 1.786 53.893 52.037 0.117 0.000 0.609 115 A CB -0.748 18.316 19.000 0.106 0.000 0.851 115 A HN 0.454 nan 8.150 nan 0.000 0.445 116 N N 0.267 119.044 118.700 0.129 0.000 2.258 116 N HA -0.113 4.628 4.740 0.002 0.000 0.187 116 N C 1.442 177.079 175.510 0.212 0.000 1.012 116 N CA 1.479 54.596 53.050 0.113 0.000 0.870 116 N CB -0.515 37.975 38.487 0.005 0.000 0.977 116 N HN 0.617 nan 8.380 nan 0.000 0.434 117 I N -0.436 120.298 120.570 0.274 0.000 2.400 117 I HA -0.033 4.138 4.170 0.002 0.000 0.248 117 I C 2.292 178.501 176.117 0.153 0.000 1.109 117 I CA 0.890 62.338 61.300 0.247 0.000 1.425 117 I CB -0.470 37.613 38.000 0.139 0.000 1.094 117 I HN 0.129 nan 8.210 nan 0.000 0.425 118 G N 1.080 109.958 108.800 0.130 0.000 2.421 118 G HA2 -0.098 3.863 3.960 0.002 0.000 0.217 118 G HA3 -0.098 3.863 3.960 0.002 0.000 0.217 118 G C 1.703 176.675 174.900 0.119 0.000 1.143 118 G CA 0.243 45.406 45.100 0.105 0.000 0.784 118 G HN 0.176 nan 8.290 nan 0.000 0.541 119 L N 0.175 121.485 121.223 0.144 0.000 1.948 119 L HA -0.075 4.266 4.340 0.002 0.000 0.212 119 L C 2.929 179.895 176.870 0.160 0.000 1.074 119 L CA 1.512 56.466 54.840 0.191 0.000 0.753 119 L CB -0.602 41.571 42.059 0.189 0.000 0.888 119 L HN 0.252 nan 8.230 nan 0.000 0.432 120 E N 0.307 120.576 120.200 0.115 0.000 2.147 120 E HA -0.231 4.120 4.350 0.002 0.000 0.199 120 E C 1.605 178.231 176.600 0.043 0.000 1.005 120 E CA 1.002 57.442 56.400 0.067 0.000 0.810 120 E CB -0.251 29.494 29.700 0.075 0.000 0.736 120 E HN 0.478 nan 8.360 nan 0.000 0.460 121 L N 0.418 121.676 121.223 0.059 0.000 2.873 121 L HA 0.082 4.423 4.340 0.002 0.000 0.252 121 L C 1.187 178.062 176.870 0.007 0.000 1.266 121 L CA 0.405 55.264 54.840 0.031 0.000 1.111 121 L CB -0.414 41.670 42.059 0.041 0.000 1.440 121 L HN 0.208 nan 8.230 nan 0.000 0.427 122 M N -1.743 117.842 119.600 -0.025 0.000 2.227 122 M HA 0.166 4.647 4.480 0.002 0.000 0.422 122 M C 1.134 177.268 176.300 -0.277 0.000 0.947 122 M CA 0.346 55.580 55.300 -0.110 0.000 1.034 122 M CB 1.387 33.975 32.600 -0.020 0.000 2.060 122 M HN 0.224 nan 8.290 nan 0.000 0.689 123 G N 0.880 109.574 108.800 -0.176 0.000 2.176 123 G HA2 -0.234 3.727 3.960 0.002 0.000 0.253 123 G HA3 -0.234 3.727 3.960 0.002 0.000 0.253 123 G C -0.230 174.551 174.900 -0.197 0.000 0.979 123 G CA 0.182 45.167 45.100 -0.191 0.000 0.641 123 G HN 0.575 nan 8.290 nan 0.000 0.530 124 H N 0.385 119.434 119.070 -0.035 0.000 2.562 124 H HA 0.491 5.047 4.556 0.001 0.000 0.352 124 H C 0.743 176.089 175.328 0.029 0.000 1.125 124 H CA 0.023 56.087 56.048 0.028 0.000 1.379 124 H CB 0.763 30.569 29.762 0.073 0.000 1.464 124 H HN 0.369 nan 8.280 nan 0.000 0.563 125 Q N 2.458 122.337 119.800 0.132 0.000 2.421 125 Q HA 0.017 4.358 4.340 0.002 0.000 0.255 125 Q C 0.039 175.945 176.000 -0.157 0.000 1.013 125 Q CA -0.327 55.341 55.803 -0.224 0.000 0.895 125 Q CB 0.775 29.033 28.738 -0.800 0.000 1.271 125 Q HN 0.547 nan 8.270 nan 0.000 0.460 126 K N 1.194 121.470 120.400 -0.207 0.000 2.159 126 K HA 0.085 4.406 4.320 0.002 0.000 0.242 126 K C 0.756 177.271 176.600 -0.142 0.000 1.043 126 K CA 0.732 56.901 56.287 -0.196 0.000 0.856 126 K CB -0.144 32.149 32.500 -0.345 0.000 1.072 126 K HN 0.904 nan 8.250 nan 0.000 0.514 127 G N 1.203 109.930 108.800 -0.122 0.000 2.672 127 G HA2 -0.404 3.557 3.960 0.002 0.000 0.324 127 G HA3 -0.404 3.557 3.960 0.002 0.000 0.324 127 G C 0.880 175.803 174.900 0.038 0.000 1.286 127 G CA 0.690 45.758 45.100 -0.054 0.000 1.004 127 G HN 0.800 nan 8.290 nan 0.000 0.548 128 E N -0.565 119.666 120.200 0.052 0.000 2.200 128 E HA -0.197 4.154 4.350 0.002 0.000 0.211 128 E C 1.093 177.790 176.600 0.162 0.000 1.048 128 E CA 1.330 57.790 56.400 0.101 0.000 0.851 128 E CB -0.400 29.366 29.700 0.109 0.000 0.747 128 E HN 0.419 nan 8.360 nan 0.000 0.462 129 Y N 1.438 121.712 120.300 -0.043 0.000 2.853 129 Y HA -0.103 4.448 4.550 0.002 0.000 0.365 129 Y C 0.749 176.563 175.900 -0.144 0.000 1.310 129 Y CA 0.294 58.346 58.100 -0.080 0.000 1.703 129 Y CB -0.059 38.491 38.460 0.149 0.000 1.238 129 Y HN -0.069 nan 8.280 nan 0.000 0.510 130 Q N 4.187 123.825 119.800 -0.270 0.000 2.923 130 Q HA 0.117 4.458 4.340 0.002 0.000 0.363 130 Q C 0.032 175.848 176.000 -0.307 0.000 1.159 130 Q CA -0.137 55.545 55.803 -0.202 0.000 1.073 130 Q CB -0.179 28.499 28.738 -0.101 0.000 1.364 130 Q HN 0.773 nan 8.270 nan 0.000 0.466 131 Y N -0.283 119.888 120.300 -0.215 0.000 2.397 131 Y HA 0.019 4.570 4.550 0.001 0.000 0.292 131 Y C 1.008 176.803 175.900 -0.175 0.000 1.115 131 Y CA 0.052 57.998 58.100 -0.257 0.000 1.208 131 Y CB 0.609 38.730 38.460 -0.566 0.000 1.046 131 Y HN 0.198 nan 8.280 nan 0.000 0.552 132 L N 1.892 123.142 121.223 0.046 0.000 2.426 132 L HA 0.348 4.689 4.340 0.002 0.000 0.255 132 L C -0.509 176.425 176.870 0.106 0.000 1.080 132 L CA -0.533 54.315 54.840 0.014 0.000 0.960 132 L CB -0.259 41.835 42.059 0.057 0.000 1.326 132 L HN 0.037 nan 8.230 nan 0.000 0.441 133 N N 4.783 123.614 118.700 0.219 0.000 2.497 133 N HA 0.173 4.914 4.740 0.002 0.000 0.271 133 N C -1.903 173.732 175.510 0.208 0.000 1.142 133 N CA -1.165 52.007 53.050 0.204 0.000 0.965 133 N CB 1.583 40.175 38.487 0.175 0.000 1.077 133 N HN 0.364 nan 8.380 nan 0.000 0.462 134 P HA -0.168 nan 4.420 nan 0.000 0.211 134 P C 0.974 178.328 177.300 0.091 0.000 1.179 134 P CA 1.385 64.553 63.100 0.113 0.000 0.910 134 P CB 0.190 31.947 31.700 0.095 0.000 0.785 135 N N 0.435 119.172 118.700 0.062 0.000 2.039 135 N HA -0.162 4.579 4.740 0.002 0.000 0.193 135 N C 1.579 177.080 175.510 -0.015 0.000 1.044 135 N CA 1.963 55.033 53.050 0.033 0.000 0.847 135 N CB -1.045 37.459 38.487 0.028 0.000 1.030 135 N HN 0.008 nan 8.380 nan 0.000 0.422 136 D N -1.421 118.935 120.400 -0.073 0.000 2.149 136 D HA -0.151 4.489 4.640 0.002 0.000 0.198 136 D C 1.239 177.327 176.300 -0.352 0.000 0.990 136 D CA 1.352 55.208 54.000 -0.240 0.000 0.839 136 D CB -0.116 40.469 40.800 -0.357 0.000 0.948 136 D HN 0.606 nan 8.370 nan 0.000 0.460 137 H N -0.792 118.298 119.070 0.033 0.000 2.393 137 H HA 0.089 4.646 4.556 0.001 0.000 0.301 137 H C 2.312 177.674 175.328 0.057 0.000 1.019 137 H CA 0.141 56.215 56.048 0.044 0.000 1.311 137 H CB 0.074 29.866 29.762 0.049 0.000 1.475 137 H HN -0.139 nan 8.280 nan 0.000 0.572 138 V N 0.797 120.820 119.914 0.180 0.000 2.427 138 V HA -0.196 3.925 4.120 0.002 0.000 0.248 138 V C 1.558 177.720 176.094 0.113 0.000 1.051 138 V CA 1.951 64.334 62.300 0.138 0.000 1.048 138 V CB -0.397 31.502 31.823 0.126 0.000 0.666 138 V HN 0.478 nan 8.190 nan 0.000 0.456 139 N N -0.113 118.638 118.700 0.085 0.000 2.336 139 N HA 0.013 4.754 4.740 0.002 0.000 0.189 139 N C 0.726 176.253 175.510 0.029 0.000 1.113 139 N CA -0.268 52.822 53.050 0.068 0.000 0.858 139 N CB 0.217 38.741 38.487 0.061 0.000 0.970 139 N HN 0.247 nan 8.380 nan 0.000 0.471 140 K N 0.617 121.023 120.400 0.011 0.000 2.530 140 K HA -0.089 4.232 4.320 0.002 0.000 0.280 140 K C 0.161 176.672 176.600 -0.149 0.000 1.004 140 K CA 0.396 56.648 56.287 -0.057 0.000 1.071 140 K CB -0.063 32.418 32.500 -0.032 0.000 0.876 140 K HN 0.234 nan 8.250 nan 0.000 0.487 141 C N 2.816 121.960 119.300 -0.259 0.000 4.397 141 C HA -0.187 4.274 4.460 0.002 0.000 0.291 141 C C -0.495 174.290 174.990 -0.341 0.000 1.408 141 C CA 0.960 59.668 59.018 -0.516 0.000 1.971 141 C CB -2.612 24.336 27.740 -1.321 0.000 1.258 141 C HN 0.853 nan 8.230 nan 0.000 0.795 142 Q N -0.896 118.845 119.800 -0.099 0.000 2.456 142 Q HA 0.775 5.116 4.340 0.002 0.000 0.284 142 Q C -0.690 175.332 176.000 0.037 0.000 1.061 142 Q CA -0.430 55.391 55.803 0.031 0.000 0.799 142 Q CB 2.363 31.162 28.738 0.101 0.000 1.445 142 Q HN 0.328 nan 8.270 nan 0.000 0.411 143 S N -0.801 114.941 115.700 0.070 0.000 2.607 143 S HA 0.283 4.754 4.470 0.002 0.000 0.273 143 S C 0.628 175.291 174.600 0.106 0.000 1.148 143 S CA -0.174 58.069 58.200 0.072 0.000 0.833 143 S CB 1.570 64.801 63.200 0.053 0.000 1.130 143 S HN 0.854 nan 8.310 nan 0.000 0.470 144 T N 0.609 115.225 114.554 0.103 0.000 2.720 144 T HA -0.152 4.198 4.350 0.002 0.000 0.268 144 T C 1.146 175.933 174.700 0.145 0.000 1.037 144 T CA 1.684 63.860 62.100 0.126 0.000 1.144 144 T CB -0.594 68.317 68.868 0.072 0.000 0.864 144 T HN 0.493 nan 8.240 nan 0.000 0.444 145 N N 2.552 121.313 118.700 0.102 0.000 2.417 145 N HA -0.074 4.667 4.740 0.002 0.000 0.187 145 N C 1.389 176.978 175.510 0.130 0.000 1.027 145 N CA 1.788 54.897 53.050 0.099 0.000 0.891 145 N CB -0.322 38.206 38.487 0.067 0.000 0.956 145 N HN 0.956 nan 8.380 nan 0.000 0.442 146 D N -1.769 118.717 120.400 0.144 0.000 2.434 146 D HA 0.242 4.883 4.640 0.002 0.000 0.288 146 D C 1.669 178.070 176.300 0.169 0.000 1.083 146 D CA 0.214 54.303 54.000 0.147 0.000 0.903 146 D CB -0.337 40.537 40.800 0.124 0.000 1.476 146 D HN -0.015 nan 8.370 nan 0.000 0.502 147 A N 0.256 123.182 122.820 0.177 0.000 1.845 147 A HA -0.117 4.204 4.320 0.002 0.000 0.215 147 A C 2.191 179.889 177.584 0.190 0.000 1.195 147 A CA 1.577 53.716 52.037 0.171 0.000 0.616 147 A CB -1.544 17.554 19.000 0.164 0.000 0.832 147 A HN 0.395 nan 8.150 nan 0.000 0.443 148 Y N 1.435 121.817 120.300 0.137 0.000 2.069 148 Y HA -0.217 4.334 4.550 0.001 0.000 0.278 148 Y C -0.531 175.504 175.900 0.225 0.000 1.175 148 Y CA 2.864 61.070 58.100 0.177 0.000 1.134 148 Y CB -1.395 37.151 38.460 0.142 0.000 0.965 148 Y HN 0.263 nan 8.280 nan 0.000 0.498 149 P HA -0.178 nan 4.420 nan 0.000 0.215 149 P C 1.639 179.064 177.300 0.209 0.000 1.157 149 P CA 3.022 66.229 63.100 0.180 0.000 0.874 149 P CB -0.228 31.615 31.700 0.238 0.000 0.790 150 T N -1.205 113.456 114.554 0.178 0.000 2.746 150 T HA -0.115 4.236 4.350 0.002 0.000 0.267 150 T C 2.050 176.850 174.700 0.167 0.000 1.039 150 T CA 1.753 63.954 62.100 0.168 0.000 1.142 150 T CB -1.410 67.535 68.868 0.128 0.000 0.866 150 T HN 0.204 nan 8.240 nan 0.000 0.444 151 G N 0.257 109.128 108.800 0.118 0.000 2.443 151 G HA2 -0.133 3.828 3.960 0.002 0.000 0.219 151 G HA3 -0.133 3.828 3.960 0.002 0.000 0.219 151 G C 1.301 176.352 174.900 0.251 0.000 1.131 151 G CA 0.229 45.375 45.100 0.078 0.000 0.775 151 G HN 0.480 nan 8.290 nan 0.000 0.547 152 F N 1.394 121.438 119.950 0.156 0.000 2.128 152 F HA 0.128 4.656 4.527 0.001 0.000 0.295 152 F C 2.846 178.734 175.800 0.145 0.000 1.100 152 F CA 1.155 59.281 58.000 0.211 0.000 1.260 152 F CB -0.075 38.852 39.000 -0.122 0.000 1.009 152 F HN -0.026 nan 8.300 nan 0.000 0.476 153 R N -0.240 120.518 120.500 0.430 0.000 2.096 153 R HA -0.154 4.187 4.340 0.002 0.000 0.235 153 R C 2.049 178.444 176.300 0.158 0.000 1.127 153 R CA 1.655 57.944 56.100 0.314 0.000 0.968 153 R CB -0.602 29.881 30.300 0.304 0.000 0.861 153 R HN 0.294 nan 8.270 nan 0.000 0.440 154 I N 0.676 121.364 120.570 0.196 0.000 2.233 154 I HA -0.132 4.039 4.170 0.002 0.000 0.243 154 I C 2.343 178.615 176.117 0.257 0.000 1.093 154 I CA 1.049 62.506 61.300 0.262 0.000 1.380 154 I CB -0.678 37.513 38.000 0.319 0.000 1.067 154 I HN 0.109 nan 8.210 nan 0.000 0.413 155 A N -0.167 122.796 122.820 0.239 0.000 1.892 155 A HA -0.217 4.104 4.320 0.002 0.000 0.218 155 A C 2.458 180.142 177.584 0.166 0.000 1.188 155 A CA 2.408 54.622 52.037 0.295 0.000 0.631 155 A CB -1.269 18.076 19.000 0.574 0.000 0.822 155 A HN 0.258 nan 8.150 nan 0.000 0.447 156 V N -1.609 118.244 119.914 -0.102 0.000 2.407 156 V HA -0.263 3.858 4.120 0.002 0.000 0.248 156 V C 2.353 178.360 176.094 -0.145 0.000 1.055 156 V CA 2.081 64.173 62.300 -0.347 0.000 1.049 156 V CB -0.996 30.500 31.823 -0.544 0.000 0.662 156 V HN 0.685 nan 8.190 nan 0.000 0.455 157 Y N 1.971 122.129 120.300 -0.237 0.000 2.207 157 Y HA -0.266 4.285 4.550 0.002 0.000 0.287 157 Y C 2.838 178.471 175.900 -0.445 0.000 1.156 157 Y CA 1.628 59.514 58.100 -0.357 0.000 1.182 157 Y CB -0.474 37.697 38.460 -0.482 0.000 0.979 157 Y HN 0.430 nan 8.280 nan 0.000 0.521 158 S N -1.998 113.500 115.700 -0.336 0.000 2.395 158 S HA -0.123 4.348 4.470 0.002 0.000 0.225 158 S C 2.114 176.632 174.600 -0.136 0.000 1.027 158 S CA 1.081 59.139 58.200 -0.237 0.000 0.965 158 S CB -0.776 62.527 63.200 0.173 0.000 0.812 158 S HN 0.342 nan 8.310 nan 0.000 0.482 159 S N 2.093 117.750 115.700 -0.071 0.000 2.419 159 S HA 0.172 4.643 4.470 0.002 0.000 0.233 159 S C 1.686 176.205 174.600 -0.135 0.000 1.016 159 S CA 0.979 59.147 58.200 -0.053 0.000 0.974 159 S CB -0.493 62.707 63.200 0.001 0.000 0.786 159 S HN 0.449 nan 8.310 nan 0.000 0.492 160 L N 0.618 121.721 121.223 -0.200 0.000 2.270 160 L HA 0.028 4.369 4.340 0.002 0.000 0.210 160 L C 1.963 178.695 176.870 -0.231 0.000 1.104 160 L CA 0.469 55.182 54.840 -0.211 0.000 0.804 160 L CB -0.402 41.534 42.059 -0.205 0.000 0.937 160 L HN 0.290 nan 8.230 nan 0.000 0.450 161 I N 0.428 120.821 120.570 -0.295 0.000 2.252 161 I HA -0.256 3.914 4.170 0.002 0.000 0.245 161 I C 2.394 178.424 176.117 -0.145 0.000 1.102 161 I CA 1.561 62.709 61.300 -0.253 0.000 1.385 161 I CB -0.816 37.020 38.000 -0.273 0.000 1.064 161 I HN 0.256 nan 8.210 nan 0.000 0.414 162 K N 0.123 120.452 120.400 -0.118 0.000 2.148 162 K HA -0.172 4.149 4.320 0.002 0.000 0.204 162 K C 2.005 178.532 176.600 -0.121 0.000 1.050 162 K CA 0.812 57.051 56.287 -0.080 0.000 0.942 162 K CB -0.162 32.306 32.500 -0.053 0.000 0.724 162 K HN 0.102 nan 8.250 nan 0.000 0.446 163 L N 1.039 122.175 121.223 -0.146 0.000 1.961 163 L HA -0.179 4.162 4.340 0.002 0.000 0.210 163 L C 2.159 178.937 176.870 -0.153 0.000 1.072 163 L CA 1.595 56.333 54.840 -0.170 0.000 0.749 163 L CB -0.761 41.203 42.059 -0.159 0.000 0.889 163 L HN 0.051 nan 8.230 nan 0.000 0.432 164 V N -2.338 117.502 119.914 -0.124 0.000 2.324 164 V HA -0.297 3.824 4.120 0.002 0.000 0.250 164 V C 2.183 178.237 176.094 -0.067 0.000 1.060 164 V CA 2.017 64.263 62.300 -0.090 0.000 1.042 164 V CB -1.412 30.362 31.823 -0.083 0.000 0.650 164 V HN 0.430 nan 8.190 nan 0.000 0.450 165 D N 1.779 122.142 120.400 -0.061 0.000 2.103 165 D HA -0.153 4.488 4.640 0.002 0.000 0.190 165 D C 2.385 178.687 176.300 0.003 0.000 0.997 165 D CA 2.344 56.336 54.000 -0.013 0.000 0.833 165 D CB -0.848 39.959 40.800 0.011 0.000 0.961 165 D HN 0.581 nan 8.370 nan 0.000 0.447 166 A N 0.644 123.411 122.820 -0.089 0.000 1.927 166 A HA -0.224 4.097 4.320 0.002 0.000 0.220 166 A C 2.413 179.914 177.584 -0.139 0.000 1.185 166 A CA 1.498 53.365 52.037 -0.283 0.000 0.639 166 A CB -0.923 17.572 19.000 -0.841 0.000 0.820 166 A HN 0.279 nan 8.150 nan 0.000 0.451 167 I N -0.728 119.774 120.570 -0.113 0.000 2.252 167 I HA -0.259 3.911 4.170 0.002 0.000 0.245 167 I C 2.202 178.333 176.117 0.025 0.000 1.102 167 I CA 1.680 62.955 61.300 -0.042 0.000 1.385 167 I CB -0.606 37.367 38.000 -0.045 0.000 1.064 167 I HN 0.383 nan 8.210 nan 0.000 0.414 168 N N 0.322 119.034 118.700 0.021 0.000 2.205 168 N HA -0.217 4.524 4.740 0.002 0.000 0.186 168 N C 1.859 177.406 175.510 0.062 0.000 1.015 168 N CA 1.028 54.104 53.050 0.042 0.000 0.862 168 N CB 0.005 38.508 38.487 0.026 0.000 0.986 168 N HN 0.421 nan 8.380 nan 0.000 0.429 169 Q N -0.086 119.764 119.800 0.083 0.000 2.083 169 Q HA -0.079 4.262 4.340 0.002 0.000 0.198 169 Q C 1.982 178.017 176.000 0.058 0.000 0.969 169 Q CA 0.715 56.573 55.803 0.092 0.000 0.838 169 Q CB -0.076 28.780 28.738 0.197 0.000 0.900 169 Q HN 0.319 nan 8.270 nan 0.000 0.436 170 L N 1.098 122.364 121.223 0.071 0.000 2.046 170 L HA -0.183 4.158 4.340 0.002 0.000 0.208 170 L C 2.269 179.175 176.870 0.061 0.000 1.077 170 L CA 1.624 56.476 54.840 0.020 0.000 0.747 170 L CB -0.261 41.852 42.059 0.090 0.000 0.896 170 L HN 0.055 nan 8.230 nan 0.000 0.432 171 R N -0.191 120.415 120.500 0.177 0.000 2.113 171 R HA -0.265 4.076 4.340 0.002 0.000 0.244 171 R C 2.203 178.605 176.300 0.170 0.000 1.142 171 R CA 1.945 58.196 56.100 0.252 0.000 0.953 171 R CB -0.662 29.728 30.300 0.149 0.000 0.860 171 R HN 0.533 nan 8.270 nan 0.000 0.438 172 E N -0.521 119.719 120.200 0.067 0.000 2.049 172 E HA -0.179 4.172 4.350 0.002 0.000 0.198 172 E C 2.023 178.602 176.600 -0.034 0.000 1.007 172 E CA 1.894 58.303 56.400 0.016 0.000 0.809 172 E CB -0.541 29.155 29.700 -0.007 0.000 0.749 172 E HN 0.455 nan 8.360 nan 0.000 0.450 173 G N -0.474 108.252 108.800 -0.124 0.000 2.476 173 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 173 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 173 G C 1.247 176.009 174.900 -0.230 0.000 1.164 173 G CA 1.151 46.103 45.100 -0.246 0.000 0.768 173 G HN 0.233 nan 8.290 nan 0.000 0.560 174 F N 0.963 120.974 119.950 0.101 0.000 2.075 174 F HA 0.064 4.592 4.527 0.001 0.000 0.297 174 F C 2.656 178.514 175.800 0.097 0.000 1.113 174 F CA 1.183 59.302 58.000 0.199 0.000 1.218 174 F CB -0.384 38.804 39.000 0.314 0.000 0.984 174 F HN 0.063 nan 8.300 nan 0.000 0.472 175 E N 0.142 120.483 120.200 0.234 0.000 2.515 175 E HA -0.098 4.253 4.350 0.002 0.000 0.201 175 E C 2.121 178.726 176.600 0.008 0.000 1.071 175 E CA 0.362 56.830 56.400 0.113 0.000 0.880 175 E CB -0.113 29.643 29.700 0.094 0.000 0.828 175 E HN 0.441 nan 8.360 nan 0.000 0.540 176 R N 0.107 120.578 120.500 -0.048 0.000 2.055 176 R HA 0.018 4.359 4.340 0.002 0.000 0.221 176 R C 2.157 178.306 176.300 -0.251 0.000 1.154 176 R CA 0.498 56.519 56.100 -0.133 0.000 0.975 176 R CB 0.157 30.367 30.300 -0.150 0.000 0.869 176 R HN -0.091 nan 8.270 nan 0.000 0.437 177 K N 0.854 121.038 120.400 -0.359 0.000 2.057 177 K HA -0.051 4.270 4.320 0.002 0.000 0.207 177 K C 2.067 178.340 176.600 -0.545 0.000 1.049 177 K CA 1.408 57.237 56.287 -0.764 0.000 0.931 177 K CB -0.566 31.361 32.500 -0.956 0.000 0.714 177 K HN 0.146 nan 8.250 nan 0.000 0.440 178 A N 1.494 124.219 122.820 -0.158 0.000 1.896 178 A HA -0.191 4.130 4.320 0.002 0.000 0.220 178 A C 2.482 180.046 177.584 -0.034 0.000 1.206 178 A CA 2.521 54.574 52.037 0.027 0.000 0.647 178 A CB -0.911 18.154 19.000 0.108 0.000 0.828 178 A HN 0.110 nan 8.150 nan 0.000 0.455 179 V N -0.354 119.511 119.914 -0.081 0.000 2.871 179 V HA -0.141 3.980 4.120 0.002 0.000 0.256 179 V C 2.255 178.283 176.094 -0.111 0.000 1.082 179 V CA 1.832 64.091 62.300 -0.068 0.000 1.105 179 V CB -0.706 31.082 31.823 -0.058 0.000 0.713 179 V HN 0.749 nan 8.190 nan 0.000 0.473 180 E N 0.620 120.672 120.200 -0.246 0.000 2.005 180 E HA -0.159 4.192 4.350 0.002 0.000 0.191 180 E C 2.026 178.533 176.600 -0.156 0.000 0.987 180 E CA 1.406 57.615 56.400 -0.318 0.000 0.814 180 E CB -0.142 29.155 29.700 -0.671 0.000 0.772 180 E HN 0.477 nan 8.360 nan 0.000 0.453 181 F N 2.101 122.018 119.950 -0.055 0.000 2.365 181 F HA -0.100 4.428 4.527 0.002 0.000 0.300 181 F C 2.352 178.157 175.800 0.009 0.000 1.090 181 F CA 1.146 59.133 58.000 -0.021 0.000 1.408 181 F CB -1.201 37.790 39.000 -0.015 0.000 1.060 181 F HN 0.253 nan 8.300 nan 0.000 0.534 182 Q N 1.398 121.287 119.800 0.148 0.000 2.226 182 Q HA -0.365 3.976 4.340 0.002 0.000 0.220 182 Q C 0.766 176.817 176.000 0.084 0.000 1.037 182 Q CA 2.565 58.424 55.803 0.093 0.000 0.940 182 Q CB -1.621 27.141 28.738 0.040 0.000 1.037 182 Q HN 0.517 nan 8.270 nan 0.000 0.420 183 D N 0.220 120.670 120.400 0.083 0.000 2.338 183 D HA 0.133 4.774 4.640 0.002 0.000 0.239 183 D C -0.064 176.284 176.300 0.079 0.000 1.095 183 D CA 0.293 54.334 54.000 0.068 0.000 0.888 183 D CB -0.149 40.685 40.800 0.057 0.000 0.899 183 D HN 0.453 nan 8.370 nan 0.000 0.525 184 I N 1.236 121.865 120.570 0.098 0.000 2.354 184 I HA 0.121 4.292 4.170 0.002 0.000 0.286 184 I C -0.157 175.996 176.117 0.060 0.000 1.007 184 I CA -1.167 60.182 61.300 0.082 0.000 1.167 184 I CB 1.374 39.423 38.000 0.082 0.000 1.320 184 I HN -0.123 nan 8.210 nan 0.000 0.458 185 L N 6.253 127.505 121.223 0.048 0.000 2.483 185 L HA 0.272 4.613 4.340 0.002 0.000 0.275 185 L C 0.141 177.014 176.870 0.005 0.000 1.220 185 L CA 0.597 55.437 54.840 -0.001 0.000 0.833 185 L CB 0.160 42.179 42.059 -0.067 0.000 1.102 185 L HN 0.671 nan 8.230 nan 0.000 0.490 186 K N 2.277 122.671 120.400 -0.010 0.000 2.578 186 K HA 0.327 4.648 4.320 0.002 0.000 0.269 186 K C -1.429 175.181 176.600 0.017 0.000 0.941 186 K CA -0.795 55.513 56.287 0.035 0.000 0.847 186 K CB 1.604 34.134 32.500 0.050 0.000 1.397 186 K HN 0.361 nan 8.250 nan 0.000 0.422 187 M N 3.369 123.009 119.600 0.067 0.000 2.094 187 M HA 0.327 4.808 4.480 0.002 0.000 0.348 187 M C 0.114 176.400 176.300 -0.023 0.000 1.267 187 M CA -0.221 55.086 55.300 0.011 0.000 1.125 187 M CB 0.540 33.154 32.600 0.023 0.000 1.527 187 M HN 0.679 nan 8.290 nan 0.000 0.447 188 G N 4.851 113.628 108.800 -0.038 0.000 2.630 188 G HA2 0.302 4.262 3.960 0.002 0.000 0.236 188 G HA3 0.302 4.262 3.960 0.002 0.000 0.236 188 G C -0.611 174.254 174.900 -0.058 0.000 1.248 188 G CA -0.519 44.551 45.100 -0.050 0.000 0.844 188 G HN 0.749 nan 8.290 nan 0.000 0.588 189 R N -0.110 120.353 120.500 -0.060 0.000 2.510 189 R HA 0.380 4.721 4.340 0.002 0.000 0.294 189 R C -0.597 175.674 176.300 -0.048 0.000 1.056 189 R CA -0.574 55.490 56.100 -0.060 0.000 0.918 189 R CB 1.950 32.206 30.300 -0.073 0.000 1.187 189 R HN 0.737 nan 8.270 nan 0.000 0.437 190 T N -0.276 114.253 114.554 -0.042 0.000 2.797 190 T HA 0.218 4.569 4.350 0.002 0.000 0.279 190 T C 0.333 175.015 174.700 -0.029 0.000 0.991 190 T CA -0.592 61.488 62.100 -0.033 0.000 0.979 190 T CB 1.581 70.432 68.868 -0.029 0.000 0.943 190 T HN 0.730 nan 8.240 nan 0.000 0.444 191 Q N 1.692 121.478 119.800 -0.024 0.000 2.481 191 Q HA -0.209 4.132 4.340 0.002 0.000 0.258 191 Q C 0.804 176.789 176.000 -0.026 0.000 0.961 191 Q CA 0.716 56.506 55.803 -0.021 0.000 1.121 191 Q CB -1.990 26.736 28.738 -0.019 0.000 1.503 191 Q HN 0.930 nan 8.270 nan 0.000 0.544 192 L N -3.528 117.676 121.223 -0.032 0.000 5.198 192 L HA -0.317 4.024 4.340 0.002 0.000 0.414 192 L C 0.505 177.344 176.870 -0.052 0.000 0.922 192 L CA 1.454 56.270 54.840 -0.041 0.000 1.585 192 L CB -1.306 40.733 42.059 -0.034 0.000 1.671 192 L HN 0.355 nan 8.230 nan 0.000 0.621 193 Q N 1.395 121.169 119.800 -0.043 0.000 2.368 193 Q HA 0.228 4.569 4.340 0.002 0.000 0.237 193 Q C -0.050 175.919 176.000 -0.052 0.000 0.987 193 Q CA 0.077 55.853 55.803 -0.044 0.000 0.896 193 Q CB 0.485 29.204 28.738 -0.032 0.000 1.241 193 Q HN 0.114 nan 8.270 nan 0.000 0.485 194 D N 1.149 121.516 120.400 -0.055 0.000 2.344 194 D HA 0.259 4.900 4.640 0.002 0.000 0.253 194 D C 0.140 176.415 176.300 -0.041 0.000 1.255 194 D CA 0.066 54.032 54.000 -0.057 0.000 0.894 194 D CB 0.788 41.552 40.800 -0.061 0.000 1.067 194 D HN 0.484 nan 8.370 nan 0.000 0.492 195 A N 2.843 125.638 122.820 -0.042 0.000 2.918 195 A HA 0.394 4.715 4.320 0.002 0.000 0.217 195 A C 0.386 177.950 177.584 -0.033 0.000 1.936 195 A CA -0.437 51.580 52.037 -0.034 0.000 0.878 195 A CB 0.029 19.008 19.000 -0.036 0.000 1.828 195 A HN 0.425 nan 8.150 nan 0.000 0.716 196 V N 0.573 120.467 119.914 -0.033 0.000 2.743 196 V HA 0.539 4.660 4.120 0.002 0.000 0.301 196 V C -2.339 173.726 176.094 -0.048 0.000 1.057 196 V CA -1.932 60.346 62.300 -0.036 0.000 1.006 196 V CB 1.093 32.897 31.823 -0.032 0.000 1.024 196 V HN 0.777 nan 8.190 nan 0.000 0.473 197 P HA 0.357 nan 4.420 nan 0.000 0.273 197 P C -0.845 176.415 177.300 -0.066 0.000 1.250 197 P CA -0.311 62.749 63.100 -0.068 0.000 0.793 197 P CB 0.999 32.641 31.700 -0.098 0.000 1.011 198 M N -2.026 117.541 119.600 -0.056 0.000 2.833 198 M HA 0.465 4.946 4.480 0.002 0.000 0.270 198 M C -0.903 175.381 176.300 -0.026 0.000 1.209 198 M CA -0.833 54.439 55.300 -0.046 0.000 0.826 198 M CB 1.719 34.291 32.600 -0.047 0.000 1.657 198 M HN 0.235 nan 8.290 nan 0.000 0.492 199 T N -0.052 114.499 114.554 -0.006 0.000 2.806 199 T HA 0.367 4.718 4.350 0.002 0.000 0.290 199 T C 0.754 175.494 174.700 0.067 0.000 0.966 199 T CA -0.809 61.309 62.100 0.029 0.000 1.060 199 T CB 1.254 70.147 68.868 0.042 0.000 0.927 199 T HN 0.798 nan 8.240 nan 0.000 0.485 200 L N 3.963 125.243 121.223 0.095 0.000 2.137 200 L HA 0.048 4.389 4.340 0.002 0.000 0.213 200 L C 2.330 179.389 176.870 0.315 0.000 1.085 200 L CA 2.553 57.489 54.840 0.160 0.000 0.760 200 L CB -1.317 40.806 42.059 0.108 0.000 0.893 200 L HN 0.957 nan 8.230 nan 0.000 0.434 201 G N -1.488 107.483 108.800 0.285 0.000 2.418 201 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 201 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 201 G C 1.457 176.481 174.900 0.207 0.000 1.158 201 G CA 0.751 46.026 45.100 0.291 0.000 0.771 201 G HN 0.573 nan 8.290 nan 0.000 0.545 202 Q N -0.246 119.618 119.800 0.107 0.000 2.170 202 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 202 Q C 2.378 178.360 176.000 -0.030 0.000 0.976 202 Q CA 1.330 57.153 55.803 0.032 0.000 0.858 202 Q CB -0.094 28.642 28.738 -0.003 0.000 0.907 202 Q HN 0.564 nan 8.270 nan 0.000 0.433 203 E N 0.634 120.808 120.200 -0.044 0.000 2.049 203 E HA -0.208 4.143 4.350 0.002 0.000 0.198 203 E C 1.359 177.624 176.600 -0.558 0.000 1.007 203 E CA 1.594 57.815 56.400 -0.298 0.000 0.809 203 E CB -0.334 29.203 29.700 -0.271 0.000 0.749 203 E HN 0.334 nan 8.360 nan 0.000 0.450 204 F N 1.006 120.807 119.950 -0.249 0.000 2.234 204 F HA -0.059 4.469 4.527 0.002 0.000 0.299 204 F C 2.451 178.229 175.800 -0.037 0.000 1.087 204 F CA 1.637 59.585 58.000 -0.087 0.000 1.340 204 F CB -0.457 38.720 39.000 0.295 0.000 1.031 204 F HN 0.125 nan 8.300 nan 0.000 0.500 205 R N 0.922 121.506 120.500 0.140 0.000 2.127 205 R HA -0.122 4.219 4.340 0.002 0.000 0.238 205 R C 2.134 178.440 176.300 0.010 0.000 1.134 205 R CA 1.420 57.575 56.100 0.092 0.000 0.975 205 R CB -1.052 29.280 30.300 0.054 0.000 0.865 205 R HN 0.188 nan 8.270 nan 0.000 0.447 206 A N 0.803 123.550 122.820 -0.121 0.000 1.969 206 A HA -0.049 4.272 4.320 0.002 0.000 0.218 206 A C 1.751 179.289 177.584 -0.076 0.000 1.169 206 A CA 0.855 52.806 52.037 -0.145 0.000 0.635 206 A CB -0.510 18.335 19.000 -0.259 0.000 0.810 206 A HN 0.335 nan 8.150 nan 0.000 0.445 207 F N 0.310 120.123 119.950 -0.228 0.000 2.113 207 F HA -0.101 4.427 4.527 0.002 0.000 0.297 207 F C 2.944 178.525 175.800 -0.365 0.000 1.103 207 F CA 0.761 58.466 58.000 -0.493 0.000 1.248 207 F CB -1.150 37.235 39.000 -1.026 0.000 0.999 207 F HN 0.313 nan 8.300 nan 0.000 0.475 208 S N 0.721 116.470 115.700 0.082 0.000 2.363 208 S HA -0.198 4.273 4.470 0.002 0.000 0.218 208 S C 2.249 176.902 174.600 0.087 0.000 1.035 208 S CA 1.704 60.009 58.200 0.175 0.000 1.043 208 S CB -0.705 62.626 63.200 0.219 0.000 0.986 208 S HN 0.289 nan 8.310 nan 0.000 0.423 209 I N 1.623 122.228 120.570 0.058 0.000 2.181 209 I HA -0.246 3.924 4.170 0.002 0.000 0.247 209 I C 2.544 178.674 176.117 0.021 0.000 1.081 209 I CA 1.587 62.906 61.300 0.032 0.000 1.340 209 I CB -0.542 37.465 38.000 0.012 0.000 1.036 209 I HN 0.401 nan 8.210 nan 0.000 0.417 210 L N 0.630 121.862 121.223 0.015 0.000 1.971 210 L HA -0.274 4.067 4.340 0.002 0.000 0.215 210 L C 2.593 179.466 176.870 0.006 0.000 1.072 210 L CA 1.893 56.737 54.840 0.007 0.000 0.758 210 L CB -0.239 41.826 42.059 0.009 0.000 0.889 210 L HN 0.238 nan 8.230 nan 0.000 0.433 211 L N -0.287 120.942 121.223 0.011 0.000 2.191 211 L HA -0.259 4.082 4.340 0.002 0.000 0.212 211 L C 2.588 179.476 176.870 0.030 0.000 1.103 211 L CA 1.339 56.194 54.840 0.026 0.000 0.769 211 L CB -0.591 41.510 42.059 0.071 0.000 0.908 211 L HN 0.320 nan 8.230 nan 0.000 0.438 212 K N 0.260 120.682 120.400 0.036 0.000 2.057 212 K HA -0.176 4.144 4.320 0.002 0.000 0.207 212 K C 1.925 178.534 176.600 0.015 0.000 1.049 212 K CA 1.280 57.585 56.287 0.030 0.000 0.931 212 K CB 0.134 32.654 32.500 0.033 0.000 0.714 212 K HN 0.211 nan 8.250 nan 0.000 0.440 213 E N 0.588 120.794 120.200 0.011 0.000 2.285 213 E HA -0.107 4.244 4.350 0.002 0.000 0.194 213 E C 1.803 178.403 176.600 0.000 0.000 0.997 213 E CA 0.543 56.945 56.400 0.005 0.000 0.845 213 E CB 0.118 29.820 29.700 0.003 0.000 0.782 213 E HN 0.373 nan 8.360 nan 0.000 0.491 214 E N 0.856 121.056 120.200 -0.001 0.000 2.028 214 E HA -0.102 4.249 4.350 0.002 0.000 0.191 214 E C 2.385 178.977 176.600 -0.013 0.000 0.988 214 E CA 0.621 57.016 56.400 -0.008 0.000 0.799 214 E CB -0.395 29.299 29.700 -0.011 0.000 0.755 214 E HN 0.063 nan 8.360 nan 0.000 0.447 215 V N 2.664 122.572 119.914 -0.010 0.000 2.219 215 V HA -0.289 3.831 4.120 0.002 0.000 0.248 215 V C 2.285 178.370 176.094 -0.015 0.000 1.053 215 V CA 1.970 64.259 62.300 -0.017 0.000 1.009 215 V CB -0.575 31.243 31.823 -0.010 0.000 0.636 215 V HN 0.208 nan 8.190 nan 0.000 0.445 216 K N 0.198 120.594 120.400 -0.006 0.000 2.242 216 K HA -0.270 4.051 4.320 0.002 0.000 0.206 216 K C 1.872 178.470 176.600 -0.003 0.000 1.045 216 K CA 1.946 58.232 56.287 -0.003 0.000 0.930 216 K CB -0.890 31.611 32.500 0.001 0.000 0.726 216 K HN 0.689 nan 8.250 nan 0.000 0.462 217 N N 0.551 119.247 118.700 -0.006 0.000 2.305 217 N HA -0.012 4.729 4.740 0.002 0.000 0.179 217 N C 1.938 177.442 175.510 -0.009 0.000 1.019 217 N CA 0.265 53.312 53.050 -0.005 0.000 0.869 217 N CB 0.213 38.697 38.487 -0.005 0.000 1.000 217 N HN 0.067 nan 8.380 nan 0.000 0.431 218 I N 1.086 121.645 120.570 -0.019 0.000 2.286 218 I HA -0.242 3.929 4.170 0.002 0.000 0.248 218 I C 2.408 178.511 176.117 -0.024 0.000 1.115 218 I CA 1.125 62.407 61.300 -0.031 0.000 1.392 218 I CB -0.202 37.766 38.000 -0.053 0.000 1.065 218 I HN 0.223 nan 8.210 nan 0.000 0.418 219 Q N 0.522 120.310 119.800 -0.020 0.000 2.020 219 Q HA -0.152 4.189 4.340 0.002 0.000 0.198 219 Q C 2.305 178.323 176.000 0.029 0.000 0.974 219 Q CA 1.233 57.034 55.803 -0.004 0.000 0.829 219 Q CB -0.192 28.538 28.738 -0.013 0.000 0.894 219 Q HN 0.232 nan 8.270 nan 0.000 0.433 220 R N -0.166 120.344 120.500 0.016 0.000 2.165 220 R HA -0.251 4.090 4.340 0.002 0.000 0.254 220 R C 1.926 178.237 176.300 0.019 0.000 1.153 220 R CA 2.244 58.354 56.100 0.017 0.000 0.971 220 R CB -0.461 29.844 30.300 0.008 0.000 0.878 220 R HN 0.511 nan 8.270 nan 0.000 0.449 221 T N -2.523 112.042 114.554 0.017 0.000 2.894 221 T HA 0.176 4.527 4.350 0.002 0.000 0.258 221 T C 2.065 176.783 174.700 0.030 0.000 1.043 221 T CA 0.620 62.729 62.100 0.016 0.000 1.141 221 T CB -0.331 68.544 68.868 0.012 0.000 0.873 221 T HN 0.329 nan 8.240 nan 0.000 0.449 222 A N 2.907 125.761 122.820 0.057 0.000 1.986 222 A HA -0.196 4.125 4.320 0.002 0.000 0.220 222 A C 2.194 179.855 177.584 0.129 0.000 1.171 222 A CA 2.038 54.152 52.037 0.129 0.000 0.640 222 A CB -0.872 18.227 19.000 0.164 0.000 0.811 222 A HN 0.831 nan 8.150 nan 0.000 0.451 223 E N 0.442 120.704 120.200 0.103 0.000 2.333 223 E HA -0.106 4.245 4.350 0.002 0.000 0.198 223 E C 1.407 177.946 176.600 -0.101 0.000 1.007 223 E CA 1.152 57.546 56.400 -0.010 0.000 0.845 223 E CB -0.664 29.055 29.700 0.032 0.000 0.766 223 E HN 0.625 nan 8.360 nan 0.000 0.507 224 L N 0.221 121.408 121.223 -0.059 0.000 2.465 224 L HA 0.010 4.351 4.340 0.002 0.000 0.224 224 L C 1.983 178.797 176.870 -0.094 0.000 1.145 224 L CA 0.408 55.207 54.840 -0.068 0.000 0.834 224 L CB -0.261 41.772 42.059 -0.044 0.000 0.944 224 L HN 0.219 nan 8.230 nan 0.000 0.451 225 L N -1.159 119.990 121.223 -0.123 0.000 2.240 225 L HA -0.155 4.186 4.340 0.002 0.000 0.211 225 L C 2.272 179.036 176.870 -0.177 0.000 1.106 225 L CA 0.264 55.038 54.840 -0.111 0.000 0.793 225 L CB -0.266 41.735 42.059 -0.096 0.000 0.927 225 L HN 0.197 nan 8.230 nan 0.000 0.446 226 L N 0.106 121.151 121.223 -0.297 0.000 2.129 226 L HA -0.191 4.150 4.340 0.002 0.000 0.212 226 L C 1.050 177.852 176.870 -0.114 0.000 1.087 226 L CA 1.327 56.016 54.840 -0.253 0.000 0.757 226 L CB -0.791 41.116 42.059 -0.255 0.000 0.896 226 L HN 0.236 nan 8.230 nan 0.000 0.434 227 E N -0.129 120.017 120.200 -0.090 0.000 1.985 227 E HA 0.214 4.565 4.350 0.002 0.000 0.268 227 E C -0.005 176.576 176.600 -0.033 0.000 1.219 227 E CA -0.204 56.165 56.400 -0.052 0.000 0.942 227 E CB 0.365 30.033 29.700 -0.053 0.000 1.045 227 E HN 0.224 nan 8.360 nan 0.000 0.413 228 V N 0.865 120.773 119.914 -0.011 0.000 3.344 228 V HA 0.654 4.775 4.120 0.002 0.000 0.301 228 V C -0.439 175.674 176.094 0.032 0.000 1.286 228 V CA -0.899 61.414 62.300 0.023 0.000 1.028 228 V CB 1.989 33.836 31.823 0.039 0.000 1.223 228 V HN 0.717 nan 8.190 nan 0.000 0.478 229 N N -1.129 117.604 118.700 0.056 0.000 3.020 229 N HA 0.750 5.491 4.740 0.002 0.000 0.248 229 N C -1.781 173.778 175.510 0.081 0.000 1.480 229 N CA -0.725 52.362 53.050 0.063 0.000 0.874 229 N CB 1.918 40.446 38.487 0.069 0.000 1.433 229 N HN 0.877 nan 8.380 nan 0.000 0.530 230 L N -0.082 121.201 121.223 0.099 0.000 3.141 230 L HA 0.588 4.929 4.340 0.002 0.000 0.254 230 L C -0.296 176.709 176.870 0.225 0.000 0.951 230 L CA 1.044 55.968 54.840 0.140 0.000 1.138 230 L CB 1.011 43.119 42.059 0.083 0.000 1.685 230 L HN 1.263 nan 8.230 nan 0.000 0.556 231 G N 2.994 111.939 108.800 0.242 0.000 2.734 231 G HA2 0.323 4.284 3.960 0.002 0.000 0.277 231 G HA3 0.323 4.284 3.960 0.002 0.000 0.277 231 G C -0.014 174.974 174.900 0.146 0.000 1.099 231 G CA 0.317 45.557 45.100 0.234 0.000 1.218 231 G HN 1.267 nan 8.290 nan 0.000 0.554 232 A N 0.047 122.929 122.820 0.102 0.000 3.044 232 A HA 0.975 5.296 4.320 0.002 0.000 0.200 232 A C 0.699 178.316 177.584 0.055 0.000 1.557 232 A CA 0.939 53.022 52.037 0.076 0.000 1.647 232 A CB 0.653 19.698 19.000 0.075 0.000 1.580 232 A HN 1.655 nan 8.150 nan 0.000 0.503 233 T N -1.602 112.983 114.554 0.051 0.000 2.893 233 T HA 0.581 4.932 4.350 0.002 0.000 0.291 233 T C 0.365 175.088 174.700 0.038 0.000 1.028 233 T CA 0.292 62.415 62.100 0.039 0.000 0.995 233 T CB 1.638 70.525 68.868 0.031 0.000 1.051 233 T HN 1.053 nan 8.240 nan 0.000 0.470 234 A N 3.745 126.583 122.820 0.030 0.000 1.963 234 A HA 0.445 4.766 4.320 0.002 0.000 0.207 234 A C 0.923 178.520 177.584 0.021 0.000 1.243 234 A CA 0.558 52.611 52.037 0.027 0.000 0.728 234 A CB -0.323 18.690 19.000 0.022 0.000 0.895 234 A HN 0.816 nan 8.150 nan 0.000 0.467 235 I N -4.305 116.276 120.570 0.018 0.000 4.702 235 I HA 0.778 4.949 4.170 0.002 0.000 0.184 235 I C 1.699 177.824 176.117 0.014 0.000 0.991 235 I CA 0.017 61.326 61.300 0.014 0.000 1.697 235 I CB -0.460 37.547 38.000 0.011 0.000 1.272 235 I HN 0.006 nan 8.210 nan 0.000 0.408 236 G N 0.423 109.230 108.800 0.011 0.000 2.798 236 G HA2 -0.012 3.949 3.960 0.002 0.000 0.202 236 G HA3 -0.012 3.949 3.960 0.002 0.000 0.202 236 G C 1.211 176.118 174.900 0.013 0.000 1.432 236 G CA 2.188 47.294 45.100 0.010 0.000 0.861 236 G HN 0.864 nan 8.290 nan 0.000 0.598 237 T N -0.541 114.020 114.554 0.012 0.000 2.443 237 T HA 0.318 4.668 4.350 0.002 0.000 0.248 237 T C 1.225 175.936 174.700 0.018 0.000 1.247 237 T CA 1.382 63.491 62.100 0.014 0.000 1.261 237 T CB -1.104 67.771 68.868 0.012 0.000 0.867 237 T HN 1.988 nan 8.240 nan 0.000 0.394 238 G N 0.484 109.294 108.800 0.017 0.000 2.435 238 G HA2 0.326 4.287 3.960 0.002 0.000 0.603 238 G HA3 0.326 4.287 3.960 0.002 0.000 0.603 238 G C -0.846 174.063 174.900 0.015 0.000 1.496 238 G CA -0.762 44.350 45.100 0.019 0.000 0.896 238 G HN 0.503 nan 8.290 nan 0.000 0.657 239 L N 1.238 122.467 121.223 0.009 0.000 2.424 239 L HA 0.045 4.386 4.340 0.002 0.000 0.274 239 L C 2.001 178.870 176.870 -0.002 0.000 1.284 239 L CA 0.375 55.215 54.840 0.000 0.000 0.819 239 L CB 0.029 42.083 42.059 -0.008 0.000 1.081 239 L HN 0.855 nan 8.230 nan 0.000 0.577 240 N N -0.087 118.605 118.700 -0.012 0.000 2.668 240 N HA -0.114 4.627 4.740 0.002 0.000 0.201 240 N C 1.182 176.682 175.510 -0.016 0.000 1.408 240 N CA 0.711 53.754 53.050 -0.011 0.000 0.905 240 N CB 0.265 38.744 38.487 -0.014 0.000 1.093 240 N HN 0.695 nan 8.380 nan 0.000 0.453 241 T N -1.104 113.440 114.554 -0.016 0.000 2.643 241 T HA -0.074 4.277 4.350 0.002 0.000 0.264 241 T C -1.390 173.362 174.700 0.087 0.000 1.045 241 T CA 0.162 62.262 62.100 -0.000 0.000 1.155 241 T CB -1.807 67.089 68.868 0.047 0.000 0.863 241 T HN 0.115 nan 8.240 nan 0.000 0.420 242 P HA -0.091 nan 4.420 nan 0.000 0.049 242 P C 0.009 177.350 177.300 0.068 0.000 0.686 242 P CA 1.070 64.214 63.100 0.072 0.000 0.984 242 P CB -0.472 31.257 31.700 0.047 0.000 1.749 243 K N -0.385 120.073 120.400 0.096 0.000 2.047 243 K HA 0.276 4.597 4.320 0.002 0.000 0.244 243 K C 1.443 178.101 176.600 0.096 0.000 1.048 243 K CA -0.759 55.578 56.287 0.084 0.000 0.871 243 K CB 0.091 32.644 32.500 0.089 0.000 1.445 243 K HN -0.086 nan 8.250 nan 0.000 0.514 244 E N 0.369 120.619 120.200 0.084 0.000 2.147 244 E HA -0.257 4.094 4.350 0.002 0.000 0.199 244 E C 1.443 178.076 176.600 0.055 0.000 1.005 244 E CA 1.515 57.949 56.400 0.057 0.000 0.810 244 E CB -0.331 29.398 29.700 0.049 0.000 0.736 244 E HN 0.358 nan 8.360 nan 0.000 0.460 245 Y N 1.842 122.154 120.300 0.019 0.000 1.740 245 Y HA -0.454 4.097 4.550 0.001 0.000 0.194 245 Y C 2.644 178.558 175.900 0.023 0.000 1.024 245 Y CA 2.297 60.410 58.100 0.022 0.000 0.930 245 Y CB -0.890 37.584 38.460 0.024 0.000 0.802 245 Y HN -0.055 nan 8.280 nan 0.000 0.571 246 S N 1.327 117.072 115.700 0.075 0.000 2.404 246 S HA -0.246 4.225 4.470 0.002 0.000 0.230 246 S C -0.277 174.281 174.600 -0.069 0.000 1.046 246 S CA 2.364 60.569 58.200 0.009 0.000 1.135 246 S CB -1.896 61.369 63.200 0.109 0.000 1.056 246 S HN 0.570 nan 8.310 nan 0.000 0.426 247 P HA -0.095 nan 4.420 nan 0.000 0.215 247 P C 1.699 178.959 177.300 -0.068 0.000 1.153 247 P CA 0.989 64.069 63.100 -0.034 0.000 0.853 247 P CB -0.137 31.557 31.700 -0.011 0.000 0.788 248 L N 0.207 121.375 121.223 -0.092 0.000 2.046 248 L HA -0.085 4.256 4.340 0.002 0.000 0.208 248 L C 2.565 179.334 176.870 -0.168 0.000 1.077 248 L CA 2.163 56.937 54.840 -0.110 0.000 0.747 248 L CB -1.547 40.450 42.059 -0.104 0.000 0.896 248 L HN -0.081 nan 8.230 nan 0.000 0.432 249 A N -1.060 121.584 122.820 -0.294 0.000 1.969 249 A HA -0.111 4.210 4.320 0.002 0.000 0.218 249 A C 2.221 179.713 177.584 -0.154 0.000 1.169 249 A CA 1.877 53.718 52.037 -0.327 0.000 0.635 249 A CB -1.092 17.537 19.000 -0.618 0.000 0.810 249 A HN 0.476 nan 8.150 nan 0.000 0.445 250 V N -3.010 116.841 119.914 -0.105 0.000 2.591 250 V HA -0.084 4.037 4.120 0.002 0.000 0.249 250 V C 1.970 178.039 176.094 -0.041 0.000 1.053 250 V CA 1.655 63.926 62.300 -0.048 0.000 1.068 250 V CB -0.699 31.111 31.823 -0.023 0.000 0.689 250 V HN 0.247 nan 8.190 nan 0.000 0.462 251 K N 0.992 121.361 120.400 -0.051 0.000 2.063 251 K HA -0.106 4.215 4.320 0.002 0.000 0.208 251 K C 2.164 178.740 176.600 -0.041 0.000 1.048 251 K CA 1.492 57.756 56.287 -0.038 0.000 0.928 251 K CB -0.495 31.981 32.500 -0.040 0.000 0.713 251 K HN 0.448 nan 8.250 nan 0.000 0.442 252 K N 1.140 121.504 120.400 -0.060 0.000 1.973 252 K HA -0.128 4.193 4.320 0.002 0.000 0.212 252 K C 2.228 178.801 176.600 -0.045 0.000 1.047 252 K CA 0.745 56.999 56.287 -0.055 0.000 0.937 252 K CB -1.042 31.414 32.500 -0.073 0.000 0.721 252 K HN 0.066 nan 8.250 nan 0.000 0.440 253 L N 1.270 122.468 121.223 -0.041 0.000 2.211 253 L HA -0.252 4.089 4.340 0.002 0.000 0.216 253 L C 2.077 178.931 176.870 -0.026 0.000 1.092 253 L CA 1.954 56.779 54.840 -0.024 0.000 0.767 253 L CB -0.613 41.446 42.059 0.000 0.000 0.894 253 L HN 0.242 nan 8.230 nan 0.000 0.437 254 A N 0.304 123.112 122.820 -0.019 0.000 1.821 254 A HA -0.251 4.070 4.320 0.002 0.000 0.215 254 A C 2.080 179.639 177.584 -0.043 0.000 1.214 254 A CA 1.493 53.525 52.037 -0.008 0.000 0.608 254 A CB -1.081 17.920 19.000 0.002 0.000 0.862 254 A HN 0.679 nan 8.150 nan 0.000 0.448 255 E N -0.226 119.950 120.200 -0.039 0.000 2.284 255 E HA -0.174 4.177 4.350 0.002 0.000 0.200 255 E C 1.521 178.075 176.600 -0.077 0.000 1.008 255 E CA 1.702 58.073 56.400 -0.048 0.000 0.829 255 E CB -0.493 29.187 29.700 -0.034 0.000 0.744 255 E HN 0.297 nan 8.360 nan 0.000 0.491 256 V N 1.525 121.384 119.914 -0.091 0.000 2.283 256 V HA -0.202 3.919 4.120 0.002 0.000 0.239 256 V C 2.758 178.729 176.094 -0.205 0.000 1.035 256 V CA 2.003 64.236 62.300 -0.113 0.000 1.018 256 V CB -0.707 31.066 31.823 -0.084 0.000 0.658 256 V HN 0.613 nan 8.190 nan 0.000 0.459 257 T N -1.772 112.613 114.554 -0.282 0.000 2.929 257 T HA 0.048 4.399 4.350 0.002 0.000 0.271 257 T C 1.687 175.814 174.700 -0.954 0.000 1.085 257 T CA 1.642 63.365 62.100 -0.628 0.000 1.125 257 T CB -0.073 68.437 68.868 -0.597 0.000 0.874 257 T HN 1.099 nan 8.240 nan 0.000 0.494 258 G N 0.824 109.344 108.800 -0.467 0.000 2.253 258 G HA2 -0.198 3.763 3.960 0.002 0.000 0.251 258 G HA3 -0.198 3.763 3.960 0.002 0.000 0.251 258 G C -0.084 174.789 174.900 -0.046 0.000 0.998 258 G CA -0.014 44.929 45.100 -0.262 0.000 0.621 258 G HN 0.558 nan 8.290 nan 0.000 0.524 259 F N 1.582 121.597 119.950 0.108 0.000 2.399 259 F HA 0.513 5.041 4.527 0.002 0.000 0.342 259 F C -1.775 174.071 175.800 0.076 0.000 1.106 259 F CA -3.111 54.994 58.000 0.175 0.000 1.196 259 F CB 0.383 39.552 39.000 0.281 0.000 1.163 259 F HN -0.202 nan 8.300 nan 0.000 0.547 260 P HA 0.036 nan 4.420 nan 0.000 0.238 260 P C -0.440 176.886 177.300 0.044 0.000 1.679 260 P CA -0.151 63.013 63.100 0.107 0.000 1.080 260 P CB -0.529 31.226 31.700 0.092 0.000 1.961 261 C N 1.169 120.501 119.300 0.053 0.000 2.657 261 C HA 0.231 4.692 4.460 0.002 0.000 0.420 261 C C 0.887 175.876 174.990 -0.003 0.000 1.323 261 C CA 0.302 59.330 59.018 0.017 0.000 1.894 261 C CB -0.294 27.466 27.740 0.032 0.000 2.681 261 C HN 0.221 nan 8.230 nan 0.000 0.613 262 V N 5.334 125.239 119.914 -0.016 0.000 2.851 262 V HA 0.409 4.530 4.120 0.002 0.000 0.307 262 V C -2.240 173.847 176.094 -0.011 0.000 1.129 262 V CA -1.181 61.110 62.300 -0.015 0.000 0.932 262 V CB 2.444 34.254 31.823 -0.022 0.000 1.024 262 V HN 0.724 nan 8.190 nan 0.000 0.426 263 P HA 0.204 nan 4.420 nan 0.000 0.271 263 P C -0.105 177.194 177.300 -0.002 0.000 1.226 263 P CA 0.243 63.344 63.100 0.001 0.000 0.765 263 P CB 0.958 32.660 31.700 0.003 0.000 0.835 264 A N 4.499 127.319 122.820 0.001 0.000 2.482 264 A HA -0.077 4.244 4.320 0.002 0.000 0.249 264 A C 1.623 179.204 177.584 -0.005 0.000 1.114 264 A CA 0.443 52.476 52.037 -0.007 0.000 0.797 264 A CB -0.290 18.707 19.000 -0.005 0.000 1.067 264 A HN 0.624 nan 8.150 nan 0.000 0.514 265 E N 0.303 120.496 120.200 -0.011 0.000 2.068 265 E HA -0.117 4.234 4.350 0.002 0.000 0.207 265 E C -0.153 176.445 176.600 -0.002 0.000 1.032 265 E CA 1.913 58.307 56.400 -0.009 0.000 0.839 265 E CB -0.501 29.191 29.700 -0.014 0.000 0.758 265 E HN 0.817 nan 8.360 nan 0.000 0.457 266 D N -1.468 118.933 120.400 0.000 0.000 2.720 266 D HA 0.141 4.782 4.640 0.002 0.000 0.239 266 D C -0.824 175.482 176.300 0.009 0.000 1.218 266 D CA -0.593 53.410 54.000 0.006 0.000 0.748 266 D CB 0.240 41.042 40.800 0.003 0.000 1.387 266 D HN 0.230 nan 8.370 nan 0.000 0.438 267 L N -0.160 121.072 121.223 0.015 0.000 2.505 267 L HA 0.582 4.923 4.340 0.002 0.000 0.279 267 L C -0.405 176.474 176.870 0.015 0.000 1.211 267 L CA -0.135 54.717 54.840 0.020 0.000 1.059 267 L CB -1.087 40.987 42.059 0.026 0.000 1.340 267 L HN 0.483 nan 8.230 nan 0.000 0.447 268 I N 0.855 121.433 120.570 0.012 0.000 2.651 268 I HA 0.306 4.477 4.170 0.002 0.000 0.259 268 I C -0.803 175.317 176.117 0.004 0.000 1.453 268 I CA -0.551 60.754 61.300 0.008 0.000 1.278 268 I CB 0.962 38.965 38.000 0.005 0.000 1.641 268 I HN 0.541 nan 8.210 nan 0.000 0.415 269 E N 3.840 124.044 120.200 0.007 0.000 7.524 269 E HA -0.123 4.228 4.350 0.002 0.000 0.404 269 E C -0.460 176.139 176.600 -0.002 0.000 0.526 269 E CA 1.038 57.440 56.400 0.003 0.000 0.977 269 E CB -0.456 29.241 29.700 -0.005 0.000 0.947 269 E HN 1.377 nan 8.360 nan 0.000 0.263 270 A N 3.707 126.530 122.820 0.005 0.000 2.373 270 A HA 0.041 4.362 4.320 0.002 0.000 0.190 270 A C 1.360 178.962 177.584 0.031 0.000 1.544 270 A CA 1.015 53.051 52.037 -0.000 0.000 1.699 270 A CB -0.288 18.723 19.000 0.018 0.000 1.614 270 A HN 0.755 nan 8.150 nan 0.000 0.667 271 T N 1.699 116.293 114.554 0.066 0.000 3.035 271 T HA 0.016 4.367 4.350 0.002 0.000 0.268 271 T C 0.818 175.560 174.700 0.071 0.000 1.109 271 T CA 1.823 63.984 62.100 0.102 0.000 1.119 271 T CB -0.623 68.310 68.868 0.108 0.000 0.900 271 T HN 0.711 nan 8.240 nan 0.000 0.503 272 S N 2.379 118.105 115.700 0.042 0.000 3.697 272 S HA 0.361 4.832 4.470 0.002 0.000 0.207 272 S C -0.316 174.296 174.600 0.020 0.000 1.459 272 S CA -0.529 57.687 58.200 0.026 0.000 1.122 272 S CB -0.802 62.407 63.200 0.016 0.000 1.311 272 S HN 0.644 nan 8.310 nan 0.000 0.487 273 D N -0.409 120.015 120.400 0.040 0.000 10.441 273 D HA -0.201 4.440 4.640 0.002 0.000 0.313 273 D C -1.211 175.084 176.300 -0.009 0.000 2.994 273 D CA 0.072 54.098 54.000 0.044 0.000 2.691 273 D CB -1.019 39.794 40.800 0.022 0.000 1.149 273 D HN 0.511 nan 8.370 nan 0.000 0.886 274 C N 4.269 123.545 119.300 -0.040 0.000 2.346 274 C HA 0.775 5.236 4.460 0.002 0.000 0.326 274 C C 1.797 176.634 174.990 -0.254 0.000 1.224 274 C CA -0.019 58.819 59.018 -0.300 0.000 1.408 274 C CB 0.686 27.962 27.740 -0.773 0.000 2.089 274 C HN 0.737 nan 8.230 nan 0.000 0.456 275 G N 2.066 110.773 108.800 -0.155 0.000 2.535 275 G HA2 -0.041 3.919 3.960 0.002 0.000 0.218 275 G HA3 -0.041 3.919 3.960 0.002 0.000 0.218 275 G C 1.532 176.372 174.900 -0.100 0.000 1.122 275 G CA 1.123 46.172 45.100 -0.084 0.000 0.769 275 G HN 0.926 nan 8.290 nan 0.000 0.549 276 A N 0.404 123.086 122.820 -0.229 0.000 1.898 276 A HA 0.041 4.362 4.320 0.002 0.000 0.216 276 A C 2.146 179.704 177.584 -0.043 0.000 1.181 276 A CA 1.377 53.303 52.037 -0.186 0.000 0.620 276 A CB -0.495 18.328 19.000 -0.296 0.000 0.819 276 A HN 0.359 nan 8.150 nan 0.000 0.442 277 Y N 0.220 120.557 120.300 0.062 0.000 2.163 277 Y HA -0.131 4.420 4.550 0.001 0.000 0.288 277 Y C 2.631 178.589 175.900 0.096 0.000 1.136 277 Y CA 0.743 58.905 58.100 0.103 0.000 1.147 277 Y CB -1.321 37.195 38.460 0.094 0.000 0.987 277 Y HN 0.087 nan 8.280 nan 0.000 0.509 278 V N -0.422 119.613 119.914 0.202 0.000 2.287 278 V HA -0.347 3.774 4.120 0.002 0.000 0.248 278 V C 2.450 178.615 176.094 0.119 0.000 1.053 278 V CA 1.797 64.175 62.300 0.129 0.000 1.027 278 V CB -0.738 31.121 31.823 0.061 0.000 0.646 278 V HN 0.322 nan 8.190 nan 0.000 0.447 279 M N 0.583 120.231 119.600 0.080 0.000 2.080 279 M HA -0.132 4.349 4.480 0.002 0.000 0.260 279 M C 2.466 178.810 176.300 0.074 0.000 1.068 279 M CA 2.244 57.579 55.300 0.058 0.000 1.109 279 M CB -1.135 31.477 32.600 0.021 0.000 1.342 279 M HN 0.543 nan 8.290 nan 0.000 0.405 280 V N -2.636 117.335 119.914 0.095 0.000 2.626 280 V HA -0.198 3.923 4.120 0.002 0.000 0.252 280 V C 2.408 178.532 176.094 0.050 0.000 1.067 280 V CA 1.822 64.160 62.300 0.065 0.000 1.081 280 V CB -1.227 30.638 31.823 0.071 0.000 0.686 280 V HN 0.427 nan 8.190 nan 0.000 0.468 281 H N 1.357 120.451 119.070 0.039 0.000 2.470 281 H HA 0.104 4.661 4.556 0.001 0.000 0.289 281 H C 2.208 177.544 175.328 0.013 0.000 1.033 281 H CA 1.455 57.514 56.048 0.018 0.000 1.331 281 H CB -0.138 29.644 29.762 0.033 0.000 1.414 281 H HN 0.516 nan 8.280 nan 0.000 0.545 282 G N 0.464 109.374 108.800 0.184 0.000 2.453 282 G HA2 -0.279 3.682 3.960 0.002 0.000 0.215 282 G HA3 -0.279 3.682 3.960 0.002 0.000 0.215 282 G C 1.999 176.940 174.900 0.068 0.000 1.201 282 G CA 1.553 46.723 45.100 0.117 0.000 0.784 282 G HN 0.514 nan 8.290 nan 0.000 0.545 283 A N 0.459 123.299 122.820 0.034 0.000 1.915 283 A HA -0.105 4.216 4.320 0.002 0.000 0.220 283 A C 2.338 179.910 177.584 -0.021 0.000 1.198 283 A CA 1.980 54.018 52.037 0.001 0.000 0.647 283 A CB -0.503 18.490 19.000 -0.012 0.000 0.825 283 A HN 0.310 nan 8.150 nan 0.000 0.456 284 L N -0.514 120.676 121.223 -0.055 0.000 2.201 284 L HA -0.071 4.270 4.340 0.002 0.000 0.212 284 L C 2.289 179.135 176.870 -0.040 0.000 1.105 284 L CA 2.137 56.912 54.840 -0.109 0.000 0.775 284 L CB -0.978 40.910 42.059 -0.286 0.000 0.913 284 L HN 0.518 nan 8.230 nan 0.000 0.440 285 K N -0.219 120.207 120.400 0.043 0.000 2.044 285 K HA -0.144 4.177 4.320 0.002 0.000 0.204 285 K C 2.365 178.992 176.600 0.044 0.000 1.049 285 K CA 0.744 57.080 56.287 0.083 0.000 0.945 285 K CB 0.058 32.637 32.500 0.131 0.000 0.724 285 K HN 0.075 nan 8.250 nan 0.000 0.440 286 R N 0.843 121.361 120.500 0.030 0.000 2.091 286 R HA -0.177 4.164 4.340 0.002 0.000 0.238 286 R C 2.346 178.647 176.300 0.002 0.000 1.136 286 R CA 1.613 57.723 56.100 0.016 0.000 0.959 286 R CB -0.408 29.898 30.300 0.011 0.000 0.856 286 R HN 0.252 nan 8.270 nan 0.000 0.437 287 L N 0.734 121.950 121.223 -0.010 0.000 2.079 287 L HA -0.064 4.277 4.340 0.002 0.000 0.210 287 L C 2.166 179.021 176.870 -0.024 0.000 1.081 287 L CA 2.182 57.007 54.840 -0.025 0.000 0.752 287 L CB -0.627 41.408 42.059 -0.041 0.000 0.896 287 L HN 0.241 nan 8.230 nan 0.000 0.433 288 A N -1.411 121.403 122.820 -0.011 0.000 2.066 288 A HA -0.028 4.293 4.320 0.002 0.000 0.218 288 A C 2.183 179.772 177.584 0.009 0.000 1.157 288 A CA 1.470 53.505 52.037 -0.003 0.000 0.670 288 A CB -0.763 18.253 19.000 0.028 0.000 0.804 288 A HN 0.322 nan 8.150 nan 0.000 0.453 289 V N 0.358 120.283 119.914 0.019 0.000 2.346 289 V HA -0.156 3.965 4.120 0.002 0.000 0.244 289 V C 2.388 178.482 176.094 -0.001 0.000 1.037 289 V CA 1.907 64.223 62.300 0.027 0.000 1.029 289 V CB -0.453 31.388 31.823 0.030 0.000 0.663 289 V HN 0.419 nan 8.190 nan 0.000 0.454 290 K N -0.306 120.084 120.400 -0.017 0.000 2.062 290 K HA 0.035 4.356 4.320 0.002 0.000 0.205 290 K C 2.069 178.621 176.600 -0.080 0.000 1.051 290 K CA 1.227 57.490 56.287 -0.040 0.000 0.941 290 K CB -0.594 31.885 32.500 -0.035 0.000 0.719 290 K HN 0.358 nan 8.250 nan 0.000 0.440 291 M N 0.948 120.503 119.600 -0.074 0.000 2.149 291 M HA -0.153 4.327 4.480 0.002 0.000 0.261 291 M C 2.449 178.680 176.300 -0.114 0.000 1.064 291 M CA 1.417 56.660 55.300 -0.094 0.000 1.102 291 M CB -0.235 32.325 32.600 -0.067 0.000 1.369 291 M HN 0.133 nan 8.290 nan 0.000 0.408 292 S N 0.202 115.845 115.700 -0.095 0.000 2.355 292 S HA -0.163 4.308 4.470 0.002 0.000 0.222 292 S C 2.010 176.555 174.600 -0.091 0.000 1.031 292 S CA 1.283 59.416 58.200 -0.112 0.000 0.993 292 S CB -0.160 62.999 63.200 -0.067 0.000 0.859 292 S HN 0.288 nan 8.310 nan 0.000 0.453 293 K N 1.237 121.596 120.400 -0.068 0.000 2.009 293 K HA -0.063 4.258 4.320 0.002 0.000 0.210 293 K C 2.109 178.631 176.600 -0.129 0.000 1.049 293 K CA 1.793 58.044 56.287 -0.060 0.000 0.929 293 K CB -0.869 31.610 32.500 -0.034 0.000 0.714 293 K HN 0.521 nan 8.250 nan 0.000 0.440 294 I N 1.048 121.475 120.570 -0.239 0.000 2.185 294 I HA -0.408 3.763 4.170 0.002 0.000 0.246 294 I C 2.521 178.388 176.117 -0.417 0.000 1.088 294 I CA 1.446 62.421 61.300 -0.541 0.000 1.347 294 I CB -0.299 37.278 38.000 -0.705 0.000 1.041 294 I HN 0.243 nan 8.210 nan 0.000 0.415 295 C N 0.211 119.376 119.300 -0.226 0.000 2.457 295 C HA -0.060 4.401 4.460 0.002 0.000 0.278 295 C C 2.536 177.472 174.990 -0.090 0.000 1.309 295 C CA 0.132 59.069 59.018 -0.134 0.000 1.735 295 C CB -1.460 26.217 27.740 -0.105 0.000 1.992 295 C HN 0.539 nan 8.230 nan 0.000 0.493 296 N N 1.956 120.608 118.700 -0.080 0.000 2.018 296 N HA -0.137 4.604 4.740 0.002 0.000 0.196 296 N C 1.170 176.669 175.510 -0.018 0.000 1.043 296 N CA 1.775 54.806 53.050 -0.032 0.000 0.856 296 N CB -0.680 37.800 38.487 -0.012 0.000 1.042 296 N HN 0.514 nan 8.380 nan 0.000 0.423 297 D N 1.177 121.563 120.400 -0.023 0.000 2.116 297 D HA -0.136 4.505 4.640 0.002 0.000 0.193 297 D C 2.206 178.521 176.300 0.025 0.000 0.998 297 D CA 0.552 54.563 54.000 0.019 0.000 0.836 297 D CB -0.630 40.223 40.800 0.089 0.000 0.951 297 D HN 0.233 nan 8.370 nan 0.000 0.449 298 L N 0.218 121.435 121.223 -0.010 0.000 2.129 298 L HA -0.194 4.147 4.340 0.002 0.000 0.212 298 L C 2.554 179.456 176.870 0.054 0.000 1.087 298 L CA 1.242 56.106 54.840 0.040 0.000 0.757 298 L CB -0.168 41.910 42.059 0.031 0.000 0.896 298 L HN 0.024 nan 8.230 nan 0.000 0.434 299 R N -0.967 119.549 120.500 0.027 0.000 2.100 299 R HA -0.071 4.270 4.340 0.002 0.000 0.220 299 R C 2.138 178.459 176.300 0.035 0.000 1.091 299 R CA 0.641 56.759 56.100 0.031 0.000 0.986 299 R CB -0.203 30.107 30.300 0.018 0.000 0.888 299 R HN 0.187 nan 8.270 nan 0.000 0.444 300 L N 0.958 122.199 121.223 0.031 0.000 2.109 300 L HA -0.059 4.282 4.340 0.002 0.000 0.207 300 L C 1.876 178.770 176.870 0.040 0.000 1.086 300 L CA 1.474 56.332 54.840 0.029 0.000 0.760 300 L CB -0.062 42.009 42.059 0.020 0.000 0.910 300 L HN 0.103 nan 8.230 nan 0.000 0.437 301 L N -1.119 120.136 121.223 0.053 0.000 2.313 301 L HA -0.015 4.326 4.340 0.002 0.000 0.214 301 L C 1.308 178.228 176.870 0.083 0.000 1.119 301 L CA 0.925 55.807 54.840 0.071 0.000 0.809 301 L CB -0.334 41.774 42.059 0.082 0.000 0.933 301 L HN 0.430 nan 8.230 nan 0.000 0.449 302 S N -1.531 114.215 115.700 0.076 0.000 2.525 302 S HA 0.226 4.697 4.470 0.002 0.000 0.242 302 S C 0.436 175.070 174.600 0.056 0.000 1.164 302 S CA -0.723 57.520 58.200 0.072 0.000 1.154 302 S CB -0.086 63.163 63.200 0.081 0.000 0.875 302 S HN 0.235 nan 8.310 nan 0.000 0.482 303 S N 0.728 116.461 115.700 0.054 0.000 2.634 303 S HA 0.665 5.136 4.470 0.002 0.000 0.261 303 S C 0.929 175.556 174.600 0.044 0.000 1.271 303 S CA -0.219 58.008 58.200 0.045 0.000 0.985 303 S CB -0.393 62.831 63.200 0.040 0.000 0.968 303 S HN 1.027 nan 8.310 nan 0.000 0.568 304 G N 1.706 110.528 108.800 0.037 0.000 2.707 304 G HA2 0.079 4.040 3.960 0.002 0.000 0.275 304 G HA3 0.079 4.040 3.960 0.002 0.000 0.275 304 G C -2.633 172.289 174.900 0.036 0.000 0.494 304 G CA -0.605 44.515 45.100 0.034 0.000 1.110 304 G HN 0.589 nan 8.290 nan 0.000 0.236 305 P HA 0.051 nan 4.420 nan 0.000 0.258 305 P C 0.782 178.098 177.300 0.028 0.000 1.172 305 P CA 0.241 63.357 63.100 0.027 0.000 0.762 305 P CB 0.696 32.409 31.700 0.021 0.000 0.764 306 R N 4.802 125.319 120.500 0.030 0.000 1.196 306 R HA -0.281 4.060 4.340 0.002 0.000 0.018 306 R C 0.459 176.788 176.300 0.048 0.000 0.961 306 R CA 2.295 58.414 56.100 0.031 0.000 1.985 306 R CB -2.336 27.976 30.300 0.021 0.000 0.134 306 R HN 0.443 nan 8.270 nan 0.000 0.731 307 A N 0.662 123.506 122.820 0.041 0.000 3.118 307 A HA 0.589 4.910 4.320 0.002 0.000 0.256 307 A C 0.364 177.974 177.584 0.044 0.000 1.667 307 A CA 0.723 52.786 52.037 0.043 0.000 1.338 307 A CB -0.655 18.363 19.000 0.031 0.000 1.127 307 A HN 1.259 nan 8.150 nan 0.000 0.634 308 G N 0.283 109.119 108.800 0.060 0.000 3.021 308 G HA2 0.379 4.340 3.960 0.002 0.000 0.243 308 G HA3 0.379 4.340 3.960 0.002 0.000 0.243 308 G C -0.299 174.648 174.900 0.078 0.000 3.652 308 G CA -0.569 44.564 45.100 0.055 0.000 0.499 308 G HN 1.207 nan 8.290 nan 0.000 0.342 309 L N 1.464 122.742 121.223 0.091 0.000 4.272 309 L HA -0.203 4.138 4.340 0.002 0.000 0.479 309 L C 0.386 177.357 176.870 0.169 0.000 1.045 309 L CA 0.855 55.772 54.840 0.130 0.000 0.625 309 L CB -0.598 41.474 42.059 0.022 0.000 1.189 309 L HN 0.735 nan 8.230 nan 0.000 0.704 310 N N 1.812 120.627 118.700 0.192 0.000 2.426 310 N HA 0.272 5.013 4.740 0.002 0.000 0.257 310 N C 0.440 176.010 175.510 0.101 0.000 1.002 310 N CA -0.036 53.084 53.050 0.116 0.000 0.942 310 N CB 0.919 39.444 38.487 0.064 0.000 1.112 310 N HN 0.556 nan 8.380 nan 0.000 0.499 311 E N 2.781 123.034 120.200 0.088 0.000 2.500 311 E HA 0.192 4.543 4.350 0.002 0.000 0.217 311 E C -0.089 176.499 176.600 -0.020 0.000 0.848 311 E CA 0.165 56.593 56.400 0.047 0.000 1.217 311 E CB 0.728 30.490 29.700 0.105 0.000 1.217 311 E HN 0.726 nan 8.360 nan 0.000 0.573 312 I N -0.734 119.849 120.570 0.021 0.000 2.571 312 I HA 0.441 4.612 4.170 0.002 0.000 0.289 312 I C -1.332 174.813 176.117 0.047 0.000 1.115 312 I CA -1.127 60.174 61.300 0.002 0.000 1.045 312 I CB 1.768 39.852 38.000 0.139 0.000 1.238 312 I HN -0.268 nan 8.210 nan 0.000 0.424 313 N N 6.203 124.917 118.700 0.022 0.000 2.401 313 N HA 0.344 5.085 4.740 0.002 0.000 0.255 313 N C -0.551 175.003 175.510 0.073 0.000 1.110 313 N CA -0.282 52.793 53.050 0.041 0.000 0.949 313 N CB 1.639 40.140 38.487 0.025 0.000 1.110 313 N HN 0.486 nan 8.380 nan 0.000 0.490 314 L N 3.783 125.053 121.223 0.078 0.000 2.456 314 L HA 0.407 4.748 4.340 0.002 0.000 0.257 314 L C -1.692 175.214 176.870 0.059 0.000 1.162 314 L CA -1.561 53.331 54.840 0.087 0.000 0.808 314 L CB -0.089 42.022 42.059 0.086 0.000 1.136 314 L HN 0.361 nan 8.230 nan 0.000 0.466 315 P HA 0.059 nan 4.420 nan 0.000 0.269 315 P C -1.258 176.059 177.300 0.029 0.000 1.217 315 P CA -0.168 62.952 63.100 0.034 0.000 0.783 315 P CB 0.384 32.099 31.700 0.026 0.000 0.898 316 E N 1.698 121.911 120.200 0.022 0.000 2.158 316 E HA 0.314 4.665 4.350 0.002 0.000 0.271 316 E C -0.636 175.973 176.600 0.015 0.000 0.911 316 E CA -0.384 56.027 56.400 0.019 0.000 0.767 316 E CB 0.335 30.045 29.700 0.017 0.000 1.120 316 E HN 0.337 nan 8.360 nan 0.000 0.405 317 L N 4.482 125.714 121.223 0.014 0.000 3.289 317 L HA 0.272 4.613 4.340 0.002 0.000 0.291 317 L C 0.537 177.414 176.870 0.011 0.000 1.279 317 L CA -0.041 54.806 54.840 0.011 0.000 1.025 317 L CB -0.121 41.944 42.059 0.011 0.000 1.413 317 L HN 0.643 nan 8.230 nan 0.000 0.593 318 Q N -0.598 119.209 119.800 0.011 0.000 1.847 318 Q HA 0.498 4.838 4.340 0.002 0.000 0.148 318 Q C -0.017 175.990 176.000 0.011 0.000 0.581 318 Q CA 0.074 55.884 55.803 0.011 0.000 0.877 318 Q CB 0.924 29.669 28.738 0.012 0.000 1.017 318 Q HN 0.081 nan 8.270 nan 0.000 0.255 319 A N 0.319 123.146 122.820 0.012 0.000 2.539 319 A HA 0.853 5.174 4.320 0.002 0.000 0.296 319 A C -0.877 176.714 177.584 0.011 0.000 1.073 319 A CA -0.312 51.732 52.037 0.011 0.000 0.700 319 A CB 2.093 21.099 19.000 0.011 0.000 1.296 319 A HN 0.503 nan 8.150 nan 0.000 0.405 320 G N 0.560 109.367 108.800 0.010 0.000 2.666 320 G HA2 0.528 4.489 3.960 0.002 0.000 0.303 320 G HA3 0.528 4.489 3.960 0.002 0.000 0.303 320 G C -0.110 174.796 174.900 0.010 0.000 1.412 320 G CA 0.036 45.142 45.100 0.011 0.000 0.979 320 G HN 1.434 nan 8.290 nan 0.000 0.507 321 S N 2.404 118.111 115.700 0.010 0.000 2.808 321 S HA 0.020 4.491 4.470 0.002 0.000 0.342 321 S C 1.693 176.298 174.600 0.009 0.000 1.154 321 S CA 0.126 58.332 58.200 0.010 0.000 1.476 321 S CB 0.364 63.571 63.200 0.010 0.000 1.290 321 S HN 0.602 nan 8.310 nan 0.000 0.582 322 S N 3.751 119.456 115.700 0.008 0.000 2.414 322 S HA -0.186 4.284 4.470 0.002 0.000 0.238 322 S C 1.822 176.426 174.600 0.006 0.000 1.055 322 S CA 1.392 59.596 58.200 0.007 0.000 1.174 322 S CB -0.495 62.708 63.200 0.006 0.000 1.087 322 S HN 0.716 nan 8.310 nan 0.000 0.428 323 I N 1.897 122.471 120.570 0.007 0.000 2.479 323 I HA -0.105 4.066 4.170 0.002 0.000 0.258 323 I C 0.590 176.711 176.117 0.006 0.000 1.165 323 I CA 1.366 62.670 61.300 0.006 0.000 1.422 323 I CB -1.296 36.708 38.000 0.006 0.000 1.087 323 I HN 0.486 nan 8.210 nan 0.000 0.441 324 M N -1.483 118.121 119.600 0.007 0.000 2.482 324 M HA 0.379 4.860 4.480 0.002 0.000 0.196 324 M C -3.226 173.079 176.300 0.008 0.000 0.921 324 M CA -2.045 53.260 55.300 0.007 0.000 0.774 324 M CB -0.209 32.395 32.600 0.008 0.000 2.510 324 M HN -0.302 nan 8.290 nan 0.000 0.414 325 P HA 0.430 nan 4.420 nan 0.000 0.262 325 P C 0.200 177.506 177.300 0.011 0.000 1.199 325 P CA 0.639 63.744 63.100 0.009 0.000 0.763 325 P CB 0.544 32.249 31.700 0.009 0.000 0.790 326 A N 3.292 126.120 122.820 0.012 0.000 2.733 326 A HA 0.169 4.490 4.320 0.002 0.000 0.232 326 A C 0.287 177.881 177.584 0.017 0.000 1.251 326 A CA 0.059 52.105 52.037 0.014 0.000 1.015 326 A CB 0.334 19.342 19.000 0.013 0.000 1.291 326 A HN 0.319 nan 8.150 nan 0.000 0.595 327 K N -1.344 119.066 120.400 0.017 0.000 2.318 327 K HA 0.759 5.080 4.320 0.002 0.000 0.265 327 K C -1.162 175.449 176.600 0.020 0.000 1.055 327 K CA -0.654 55.644 56.287 0.019 0.000 0.896 327 K CB 2.058 34.569 32.500 0.018 0.000 1.479 327 K HN 0.226 nan 8.250 nan 0.000 0.449 328 V N 1.723 121.650 119.914 0.022 0.000 5.608 328 V HA -0.022 4.099 4.120 0.002 0.000 0.408 328 V C -1.180 174.929 176.094 0.026 0.000 1.310 328 V CA -0.909 61.405 62.300 0.024 0.000 2.246 328 V CB 0.496 32.335 31.823 0.027 0.000 0.162 328 V HN 0.642 nan 8.190 nan 0.000 0.471 329 N N 4.632 123.345 118.700 0.023 0.000 2.386 329 N HA 0.077 4.818 4.740 0.002 0.000 0.273 329 N C -1.666 173.858 175.510 0.024 0.000 1.331 329 N CA -0.613 52.450 53.050 0.023 0.000 0.891 329 N CB 1.122 39.622 38.487 0.020 0.000 1.139 329 N HN 0.372 nan 8.380 nan 0.000 0.487 330 P HA -0.077 nan 4.420 nan 0.000 0.233 330 P C 1.177 178.488 177.300 0.018 0.000 1.576 330 P CA 0.098 63.214 63.100 0.027 0.000 0.962 330 P CB 0.009 31.726 31.700 0.029 0.000 1.859 331 V N 2.229 122.153 119.914 0.017 0.000 2.324 331 V HA -0.258 3.863 4.120 0.002 0.000 0.250 331 V C 2.248 178.346 176.094 0.006 0.000 1.060 331 V CA 2.112 64.419 62.300 0.012 0.000 1.042 331 V CB -0.269 31.563 31.823 0.014 0.000 0.650 331 V HN 0.141 nan 8.190 nan 0.000 0.450 332 V N -0.037 119.883 119.914 0.009 0.000 2.302 332 V HA -0.038 4.083 4.120 0.002 0.000 0.243 332 V C 0.119 176.208 176.094 -0.008 0.000 1.036 332 V CA 1.993 64.295 62.300 0.003 0.000 1.020 332 V CB -2.040 29.789 31.823 0.010 0.000 0.657 332 V HN 0.482 nan 8.190 nan 0.000 0.453 333 P HA -0.134 nan 4.420 nan 0.000 0.219 333 P C 1.554 178.825 177.300 -0.049 0.000 1.146 333 P CA 1.285 64.373 63.100 -0.019 0.000 0.808 333 P CB 0.095 31.793 31.700 -0.003 0.000 0.779 334 E N -0.654 119.525 120.200 -0.035 0.000 2.017 334 E HA -0.151 4.200 4.350 0.002 0.000 0.193 334 E C 1.915 178.468 176.600 -0.078 0.000 0.997 334 E CA 0.998 57.370 56.400 -0.047 0.000 0.804 334 E CB -0.873 28.817 29.700 -0.015 0.000 0.757 334 E HN -0.058 nan 8.360 nan 0.000 0.448 335 V N 0.570 120.454 119.914 -0.050 0.000 2.828 335 V HA -0.183 3.938 4.120 0.002 0.000 0.260 335 V C 1.841 177.884 176.094 -0.085 0.000 1.101 335 V CA 1.197 63.467 62.300 -0.052 0.000 1.123 335 V CB -0.021 31.791 31.823 -0.020 0.000 0.704 335 V HN 0.133 nan 8.190 nan 0.000 0.493 336 V N -0.016 119.837 119.914 -0.102 0.000 2.591 336 V HA -0.162 3.959 4.120 0.002 0.000 0.249 336 V C 2.028 177.987 176.094 -0.225 0.000 1.053 336 V CA 2.146 64.373 62.300 -0.122 0.000 1.068 336 V CB -0.954 30.816 31.823 -0.089 0.000 0.689 336 V HN 0.615 nan 8.190 nan 0.000 0.462 337 N N 0.089 118.599 118.700 -0.316 0.000 2.058 337 N HA -0.207 4.534 4.740 0.002 0.000 0.191 337 N C 1.959 176.943 175.510 -0.877 0.000 1.037 337 N CA 1.360 54.015 53.050 -0.658 0.000 0.848 337 N CB -0.185 37.925 38.487 -0.629 0.000 1.021 337 N HN 0.493 nan 8.380 nan 0.000 0.422 338 Q N 0.232 119.741 119.800 -0.485 0.000 2.156 338 Q HA -0.214 4.127 4.340 0.002 0.000 0.211 338 Q C 2.310 178.243 176.000 -0.110 0.000 0.995 338 Q CA 2.045 57.720 55.803 -0.213 0.000 0.877 338 Q CB -0.259 28.447 28.738 -0.054 0.000 0.920 338 Q HN 0.466 nan 8.270 nan 0.000 0.416 339 V N -2.550 117.289 119.914 -0.125 0.000 2.283 339 V HA -0.209 3.912 4.120 0.002 0.000 0.243 339 V C 2.251 178.328 176.094 -0.029 0.000 1.039 339 V CA 1.569 63.843 62.300 -0.043 0.000 1.016 339 V CB -1.341 30.461 31.823 -0.036 0.000 0.650 339 V HN 0.393 nan 8.190 nan 0.000 0.449 340 C N 0.274 119.509 119.300 -0.108 0.000 2.398 340 C HA -0.144 4.317 4.460 0.002 0.000 0.279 340 C C 2.594 177.670 174.990 0.142 0.000 1.250 340 C CA 1.120 60.116 59.018 -0.036 0.000 1.786 340 C CB -1.807 25.867 27.740 -0.109 0.000 2.018 340 C HN 0.597 nan 8.230 nan 0.000 0.494 341 F N 1.158 121.119 119.950 0.018 0.000 2.113 341 F HA -0.046 4.481 4.527 0.001 0.000 0.297 341 F C 2.432 178.251 175.800 0.031 0.000 1.103 341 F CA 1.046 59.059 58.000 0.021 0.000 1.248 341 F CB -1.112 37.898 39.000 0.017 0.000 0.999 341 F HN 0.124 nan 8.300 nan 0.000 0.475 342 K N 0.537 121.076 120.400 0.232 0.000 2.209 342 K HA -0.068 4.253 4.320 0.002 0.000 0.204 342 K C 2.126 178.810 176.600 0.140 0.000 1.048 342 K CA 0.652 57.030 56.287 0.151 0.000 0.940 342 K CB -0.477 32.091 32.500 0.114 0.000 0.729 342 K HN 0.137 nan 8.250 nan 0.000 0.451 343 V N 1.110 121.107 119.914 0.139 0.000 2.346 343 V HA -0.177 3.944 4.120 0.002 0.000 0.244 343 V C 2.303 178.522 176.094 0.208 0.000 1.037 343 V CA 1.211 63.603 62.300 0.154 0.000 1.029 343 V CB -0.253 31.622 31.823 0.086 0.000 0.663 343 V HN 0.174 nan 8.190 nan 0.000 0.454 344 I N 0.960 121.630 120.570 0.166 0.000 2.226 344 I HA -0.182 3.989 4.170 0.002 0.000 0.245 344 I C 2.614 178.778 176.117 0.079 0.000 1.100 344 I CA 1.742 63.121 61.300 0.131 0.000 1.374 344 I CB -0.959 37.117 38.000 0.127 0.000 1.057 344 I HN 0.415 nan 8.210 nan 0.000 0.413 345 G N 0.723 109.570 108.800 0.078 0.000 2.442 345 G HA2 -0.284 3.677 3.960 0.002 0.000 0.219 345 G HA3 -0.284 3.677 3.960 0.002 0.000 0.219 345 G C 1.357 176.260 174.900 0.006 0.000 1.141 345 G CA 1.130 46.251 45.100 0.035 0.000 0.763 345 G HN 0.484 nan 8.290 nan 0.000 0.554 346 N N 0.253 118.972 118.700 0.032 0.000 2.289 346 N HA -0.100 4.641 4.740 0.002 0.000 0.184 346 N C 1.480 176.783 175.510 -0.345 0.000 1.016 346 N CA 0.721 53.743 53.050 -0.047 0.000 0.872 346 N CB -0.115 38.473 38.487 0.169 0.000 0.973 346 N HN 0.164 nan 8.380 nan 0.000 0.433 347 D N -0.259 119.951 120.400 -0.317 0.000 2.378 347 D HA -0.041 4.600 4.640 0.002 0.000 0.222 347 D C 1.437 177.620 176.300 -0.195 0.000 0.980 347 D CA 0.876 54.652 54.000 -0.374 0.000 0.907 347 D CB 0.161 40.899 40.800 -0.103 0.000 0.899 347 D HN 0.088 nan 8.370 nan 0.000 0.527 348 T N -1.803 112.674 114.554 -0.129 0.000 2.901 348 T HA -0.043 4.308 4.350 0.002 0.000 0.252 348 T C 1.854 176.507 174.700 -0.077 0.000 1.035 348 T CA 1.152 63.206 62.100 -0.075 0.000 1.142 348 T CB -0.293 68.548 68.868 -0.045 0.000 0.869 348 T HN 0.074 nan 8.240 nan 0.000 0.442 349 T N 2.199 116.705 114.554 -0.081 0.000 2.684 349 T HA -0.103 4.248 4.350 0.002 0.000 0.267 349 T C 2.075 176.735 174.700 -0.068 0.000 1.036 349 T CA 1.155 63.223 62.100 -0.053 0.000 1.148 349 T CB -0.557 68.296 68.868 -0.026 0.000 0.863 349 T HN 0.099 nan 8.240 nan 0.000 0.436 350 V N 1.273 121.106 119.914 -0.135 0.000 2.594 350 V HA -0.168 3.952 4.120 0.002 0.000 0.253 350 V C 2.665 178.726 176.094 -0.055 0.000 1.069 350 V CA 1.809 64.049 62.300 -0.100 0.000 1.082 350 V CB -0.981 30.729 31.823 -0.188 0.000 0.680 350 V HN 0.549 nan 8.190 nan 0.000 0.469 351 T N -0.339 114.173 114.554 -0.071 0.000 2.698 351 T HA -0.128 4.223 4.350 0.002 0.000 0.260 351 T C 2.019 176.705 174.700 -0.024 0.000 1.044 351 T CA 1.422 63.499 62.100 -0.039 0.000 1.149 351 T CB -0.238 68.604 68.868 -0.044 0.000 0.864 351 T HN 0.181 nan 8.240 nan 0.000 0.419 352 M N 1.360 120.944 119.600 -0.027 0.000 2.082 352 M HA -0.093 4.388 4.480 0.002 0.000 0.258 352 M C 2.812 179.104 176.300 -0.014 0.000 1.071 352 M CA 1.873 57.161 55.300 -0.019 0.000 1.103 352 M CB -1.629 30.959 32.600 -0.019 0.000 1.307 352 M HN 0.317 nan 8.290 nan 0.000 0.409 353 A N 0.318 123.129 122.820 -0.014 0.000 1.859 353 A HA -0.051 4.269 4.320 0.002 0.000 0.217 353 A C 2.122 179.706 177.584 -0.001 0.000 1.198 353 A CA 2.337 54.368 52.037 -0.011 0.000 0.629 353 A CB -1.156 17.835 19.000 -0.015 0.000 0.830 353 A HN 0.549 nan 8.150 nan 0.000 0.446 354 A N -1.296 121.530 122.820 0.011 0.000 2.236 354 A HA 0.132 4.453 4.320 0.002 0.000 0.214 354 A C 1.560 179.152 177.584 0.014 0.000 1.287 354 A CA 1.205 53.261 52.037 0.031 0.000 0.909 354 A CB -0.361 18.673 19.000 0.057 0.000 0.839 354 A HN 0.604 nan 8.150 nan 0.000 0.486 355 E N -1.216 118.986 120.200 0.003 0.000 2.500 355 E HA 0.196 4.547 4.350 0.002 0.000 0.217 355 E C 1.085 177.682 176.600 -0.004 0.000 0.848 355 E CA 0.649 57.048 56.400 -0.002 0.000 1.217 355 E CB 0.270 29.967 29.700 -0.006 0.000 1.217 355 E HN 0.402 nan 8.360 nan 0.000 0.573 356 A N 1.532 124.349 122.820 -0.005 0.000 2.324 356 A HA 0.331 4.652 4.320 0.002 0.000 0.240 356 A C 0.997 178.577 177.584 -0.006 0.000 1.347 356 A CA 0.469 52.501 52.037 -0.008 0.000 1.036 356 A CB -0.984 18.009 19.000 -0.012 0.000 0.917 356 A HN 0.158 nan 8.150 nan 0.000 0.519 357 G N -0.184 108.614 108.800 -0.003 0.000 2.313 357 G HA2 0.342 4.303 3.960 0.002 0.000 0.250 357 G HA3 0.342 4.303 3.960 0.002 0.000 0.250 357 G C 0.021 174.919 174.900 -0.003 0.000 1.281 357 G CA -0.207 44.892 45.100 -0.001 0.000 0.917 357 G HN 0.371 nan 8.290 nan 0.000 0.501 358 Q N 2.825 122.623 119.800 -0.003 0.000 2.655 358 Q HA 0.300 4.641 4.340 0.002 0.000 0.228 358 Q C 1.389 177.389 176.000 -0.000 0.000 1.186 358 Q CA -0.364 55.437 55.803 -0.003 0.000 1.004 358 Q CB 0.666 29.401 28.738 -0.005 0.000 1.242 358 Q HN 0.718 nan 8.270 nan 0.000 0.558 359 L N 0.284 121.507 121.223 0.000 0.000 3.683 359 L HA -0.441 3.900 4.340 0.002 0.000 0.053 359 L C 1.149 178.021 176.870 0.003 0.000 4.276 359 L CA 1.889 56.730 54.840 0.001 0.000 0.727 359 L CB -1.078 40.982 42.059 0.002 0.000 3.467 359 L HN 0.451 nan 8.230 nan 0.000 0.839 360 Q N -0.298 119.505 119.800 0.005 0.000 2.179 360 Q HA 0.543 4.884 4.340 0.002 0.000 0.213 360 Q C -0.769 175.238 176.000 0.012 0.000 0.833 360 Q CA 0.164 55.972 55.803 0.008 0.000 0.990 360 Q CB 0.996 29.740 28.738 0.009 0.000 1.132 360 Q HN 0.352 nan 8.270 nan 0.000 0.493 361 L N -0.469 120.760 121.223 0.010 0.000 2.643 361 L HA 0.507 4.848 4.340 0.002 0.000 0.256 361 L C -2.200 174.674 176.870 0.006 0.000 0.931 361 L CA -0.501 54.346 54.840 0.013 0.000 0.895 361 L CB 1.819 43.885 42.059 0.012 0.000 1.430 361 L HN -0.091 nan 8.230 nan 0.000 0.419 362 N N 2.410 121.117 118.700 0.011 0.000 2.422 362 N HA 0.326 5.067 4.740 0.002 0.000 0.266 362 N C 0.590 176.090 175.510 -0.018 0.000 1.007 362 N CA 0.150 53.201 53.050 0.002 0.000 0.941 362 N CB 1.912 40.410 38.487 0.019 0.000 1.115 362 N HN 0.670 nan 8.380 nan 0.000 0.492 363 V N 2.038 121.933 119.914 -0.032 0.000 3.623 363 V HA 0.135 4.255 4.120 0.002 0.000 0.271 363 V C 1.226 177.271 176.094 -0.082 0.000 1.248 363 V CA 0.628 62.893 62.300 -0.060 0.000 1.156 363 V CB -0.332 31.461 31.823 -0.050 0.000 0.870 363 V HN 0.537 nan 8.190 nan 0.000 0.453 364 M N -0.092 119.471 119.600 -0.061 0.000 2.453 364 M HA 0.308 4.789 4.480 0.002 0.000 0.239 364 M C 1.450 177.700 176.300 -0.082 0.000 1.151 364 M CA 0.139 55.401 55.300 -0.064 0.000 0.989 364 M CB -0.490 32.087 32.600 -0.038 0.000 1.548 364 M HN 0.489 nan 8.290 nan 0.000 0.479 365 E N 1.344 121.485 120.200 -0.098 0.000 2.097 365 E HA -0.198 4.152 4.350 0.002 0.000 0.196 365 E C -0.785 175.727 176.600 -0.148 0.000 1.000 365 E CA 1.275 57.582 56.400 -0.154 0.000 0.804 365 E CB -1.311 28.366 29.700 -0.038 0.000 0.740 365 E HN 0.390 nan 8.360 nan 0.000 0.454 366 P HA -0.183 nan 4.420 nan 0.000 0.215 366 P C 1.763 179.031 177.300 -0.052 0.000 1.157 366 P CA 0.921 64.010 63.100 -0.018 0.000 0.868 366 P CB 0.001 31.645 31.700 -0.094 0.000 0.788 367 V N -0.502 119.372 119.914 -0.066 0.000 2.490 367 V HA -0.206 3.915 4.120 0.002 0.000 0.250 367 V C 2.017 178.102 176.094 -0.015 0.000 1.061 367 V CA 1.617 63.892 62.300 -0.042 0.000 1.064 367 V CB -0.959 30.866 31.823 0.004 0.000 0.670 367 V HN -0.004 nan 8.190 nan 0.000 0.461 368 I N 0.290 120.838 120.570 -0.037 0.000 2.493 368 I HA -0.076 4.095 4.170 0.002 0.000 0.254 368 I C 2.460 178.639 176.117 0.103 0.000 1.160 368 I CA 1.238 62.534 61.300 -0.007 0.000 1.445 368 I CB -0.884 37.050 38.000 -0.110 0.000 1.086 368 I HN 0.437 nan 8.210 nan 0.000 0.433 369 G N 1.111 109.989 108.800 0.129 0.000 2.434 369 G HA2 -0.328 3.633 3.960 0.002 0.000 0.214 369 G HA3 -0.328 3.633 3.960 0.002 0.000 0.214 369 G C 1.508 176.549 174.900 0.235 0.000 1.202 369 G CA 0.989 46.367 45.100 0.462 0.000 0.788 369 G HN 0.460 nan 8.290 nan 0.000 0.539 370 Q N 0.820 120.656 119.800 0.061 0.000 2.181 370 Q HA 0.161 4.502 4.340 0.002 0.000 0.205 370 Q C 2.323 178.350 176.000 0.046 0.000 0.980 370 Q CA 2.277 58.070 55.803 -0.016 0.000 0.862 370 Q CB -0.477 28.124 28.738 -0.228 0.000 0.905 370 Q HN 0.374 nan 8.270 nan 0.000 0.429 371 A N 0.127 122.991 122.820 0.074 0.000 1.874 371 A HA -0.009 4.312 4.320 0.002 0.000 0.214 371 A C 2.087 179.772 177.584 0.168 0.000 1.189 371 A CA 1.324 53.439 52.037 0.129 0.000 0.615 371 A CB -0.585 18.485 19.000 0.116 0.000 0.830 371 A HN 0.486 nan 8.150 nan 0.000 0.443 372 M N -1.113 118.555 119.600 0.113 0.000 2.084 372 M HA -0.073 4.408 4.480 0.002 0.000 0.259 372 M C 1.800 177.955 176.300 -0.243 0.000 1.072 372 M CA 1.901 57.137 55.300 -0.108 0.000 1.107 372 M CB -0.642 31.799 32.600 -0.265 0.000 1.299 372 M HN 0.356 nan 8.290 nan 0.000 0.413 373 F N 0.472 120.339 119.950 -0.139 0.000 2.043 373 F HA -0.258 4.270 4.527 0.001 0.000 0.297 373 F C 2.526 178.289 175.800 -0.061 0.000 1.121 373 F CA 2.338 60.255 58.000 -0.137 0.000 1.199 373 F CB -1.264 37.627 39.000 -0.182 0.000 0.968 373 F HN 0.370 nan 8.300 nan 0.000 0.478 374 E N 0.625 120.912 120.200 0.145 0.000 2.086 374 E HA -0.333 4.018 4.350 0.002 0.000 0.205 374 E C 2.260 178.913 176.600 0.087 0.000 1.027 374 E CA 2.421 58.873 56.400 0.087 0.000 0.830 374 E CB -0.339 29.399 29.700 0.063 0.000 0.751 374 E HN 0.439 nan 8.360 nan 0.000 0.456 375 S N -0.274 115.453 115.700 0.046 0.000 2.402 375 S HA -0.103 4.368 4.470 0.002 0.000 0.229 375 S C 2.093 176.658 174.600 -0.059 0.000 1.021 375 S CA 1.249 59.446 58.200 -0.006 0.000 0.974 375 S CB -0.308 62.855 63.200 -0.061 0.000 0.800 375 S HN 0.216 nan 8.310 nan 0.000 0.484 376 V N 1.946 121.813 119.914 -0.079 0.000 2.453 376 V HA -0.137 3.984 4.120 0.002 0.000 0.247 376 V C 2.696 178.777 176.094 -0.021 0.000 1.048 376 V CA 1.846 64.090 62.300 -0.094 0.000 1.049 376 V CB -1.100 30.641 31.823 -0.137 0.000 0.672 376 V HN 0.645 nan 8.190 nan 0.000 0.457 377 H N 1.297 120.349 119.070 -0.030 0.000 2.274 377 H HA -0.170 4.387 4.556 0.002 0.000 0.296 377 H C 2.490 177.798 175.328 -0.034 0.000 1.061 377 H CA 2.621 58.661 56.048 -0.014 0.000 1.226 377 H CB -0.297 29.476 29.762 0.018 0.000 1.370 377 H HN 0.363 nan 8.280 nan 0.000 0.507 378 I N 0.589 121.266 120.570 0.178 0.000 2.315 378 I HA -0.243 3.928 4.170 0.002 0.000 0.251 378 I C 2.402 178.499 176.117 -0.033 0.000 1.125 378 I CA 1.289 62.641 61.300 0.087 0.000 1.392 378 I CB -1.465 36.597 38.000 0.102 0.000 1.065 378 I HN 0.274 nan 8.210 nan 0.000 0.424 379 L N 0.742 121.931 121.223 -0.057 0.000 2.005 379 L HA -0.163 4.178 4.340 0.002 0.000 0.207 379 L C 2.741 179.512 176.870 -0.165 0.000 1.072 379 L CA 2.057 56.838 54.840 -0.097 0.000 0.744 379 L CB -0.937 41.063 42.059 -0.099 0.000 0.895 379 L HN 0.248 nan 8.230 nan 0.000 0.433 380 T N -0.090 114.338 114.554 -0.210 0.000 2.635 380 T HA -0.212 4.139 4.350 0.002 0.000 0.267 380 T C 1.591 176.048 174.700 -0.404 0.000 1.040 380 T CA 2.073 63.976 62.100 -0.328 0.000 1.156 380 T CB -0.359 68.328 68.868 -0.302 0.000 0.863 380 T HN 0.326 nan 8.240 nan 0.000 0.430 381 N N 1.194 119.718 118.700 -0.294 0.000 2.120 381 N HA 0.032 4.773 4.740 0.002 0.000 0.188 381 N C 2.042 177.495 175.510 -0.094 0.000 1.024 381 N CA 1.145 54.091 53.050 -0.173 0.000 0.852 381 N CB -0.506 37.895 38.487 -0.144 0.000 1.003 381 N HN 0.415 nan 8.380 nan 0.000 0.424 382 A N 0.739 123.499 122.820 -0.100 0.000 1.849 382 A HA -0.250 4.071 4.320 0.002 0.000 0.217 382 A C 2.443 179.994 177.584 -0.056 0.000 1.202 382 A CA 1.820 53.820 52.037 -0.062 0.000 0.629 382 A CB -1.380 17.579 19.000 -0.069 0.000 0.834 382 A HN 0.505 nan 8.150 nan 0.000 0.447 383 C N -1.976 117.256 119.300 -0.114 0.000 2.385 383 C HA -0.211 4.250 4.460 0.002 0.000 0.275 383 C C 2.556 177.556 174.990 0.017 0.000 1.199 383 C CA 1.151 60.117 59.018 -0.088 0.000 1.782 383 C CB -1.873 25.754 27.740 -0.189 0.000 2.068 383 C HN 0.665 nan 8.230 nan 0.000 0.471 384 Y N 0.754 121.023 120.300 -0.052 0.000 2.153 384 Y HA -0.102 4.449 4.550 0.002 0.000 0.289 384 Y C 2.395 178.264 175.900 -0.052 0.000 1.127 384 Y CA 1.148 59.215 58.100 -0.056 0.000 1.131 384 Y CB -1.481 36.944 38.460 -0.059 0.000 0.995 384 Y HN 0.465 nan 8.280 nan 0.000 0.505 385 N N -0.135 118.644 118.700 0.131 0.000 2.258 385 N HA -0.206 4.535 4.740 0.002 0.000 0.187 385 N C 1.771 177.298 175.510 0.029 0.000 1.012 385 N CA 0.703 53.788 53.050 0.058 0.000 0.870 385 N CB -0.154 38.354 38.487 0.034 0.000 0.977 385 N HN 0.163 nan 8.380 nan 0.000 0.434 386 L N 0.485 121.722 121.223 0.024 0.000 2.068 386 L HA 0.025 4.366 4.340 0.002 0.000 0.204 386 L C 1.934 178.790 176.870 -0.024 0.000 1.076 386 L CA 0.943 55.785 54.840 0.004 0.000 0.753 386 L CB -0.813 41.253 42.059 0.011 0.000 0.910 386 L HN 0.174 nan 8.230 nan 0.000 0.439 387 L N 0.049 121.264 121.223 -0.014 0.000 1.933 387 L HA -0.252 4.089 4.340 0.002 0.000 0.220 387 L C 2.368 179.204 176.870 -0.057 0.000 1.078 387 L CA 2.143 56.951 54.840 -0.054 0.000 0.773 387 L CB -0.952 41.120 42.059 0.020 0.000 0.890 387 L HN 0.348 nan 8.230 nan 0.000 0.434 388 E N -0.262 119.916 120.200 -0.036 0.000 2.021 388 E HA -0.261 4.090 4.350 0.002 0.000 0.200 388 E C 1.907 178.484 176.600 -0.038 0.000 1.015 388 E CA 2.247 58.616 56.400 -0.051 0.000 0.824 388 E CB -0.177 29.489 29.700 -0.057 0.000 0.762 388 E HN 0.412 nan 8.360 nan 0.000 0.454 389 K N -1.078 119.310 120.400 -0.021 0.000 2.437 389 K HA 0.130 4.451 4.320 0.002 0.000 0.198 389 K C 0.784 177.382 176.600 -0.003 0.000 1.024 389 K CA -0.038 56.242 56.287 -0.011 0.000 1.148 389 K CB 0.418 32.916 32.500 -0.004 0.000 0.860 389 K HN 0.181 nan 8.250 nan 0.000 0.515 390 C N -1.132 118.163 119.300 -0.009 0.000 3.194 390 C HA 0.202 4.663 4.460 0.002 0.000 0.219 390 C C 2.089 177.086 174.990 0.011 0.000 2.504 390 C CA -0.398 58.626 59.018 0.010 0.000 1.304 390 C CB -0.603 27.149 27.740 0.020 0.000 1.270 390 C HN 0.464 nan 8.230 nan 0.000 0.723 391 I N 1.387 121.938 120.570 -0.032 0.000 2.394 391 I HA -0.020 4.151 4.170 0.002 0.000 0.251 391 I C 1.624 177.679 176.117 -0.103 0.000 1.136 391 I CA 2.301 63.564 61.300 -0.062 0.000 1.425 391 I CB -0.828 36.995 38.000 -0.296 0.000 1.079 391 I HN 0.377 nan 8.210 nan 0.000 0.425 392 N N 1.686 120.318 118.700 -0.113 0.000 2.443 392 N HA -0.035 4.706 4.740 0.002 0.000 0.184 392 N C 1.430 176.900 175.510 -0.067 0.000 1.037 392 N CA 1.338 54.323 53.050 -0.107 0.000 0.896 392 N CB -0.080 38.351 38.487 -0.094 0.000 0.959 392 N HN 0.631 nan 8.380 nan 0.000 0.442 393 G N -1.082 107.701 108.800 -0.028 0.000 3.774 393 G HA2 0.279 4.240 3.960 0.002 0.000 0.287 393 G HA3 0.279 4.240 3.960 0.002 0.000 0.287 393 G C -0.080 174.849 174.900 0.049 0.000 1.030 393 G CA -0.330 44.772 45.100 0.003 0.000 0.824 393 G HN 0.105 nan 8.290 nan 0.000 0.518 394 I N 2.855 123.472 120.570 0.077 0.000 2.352 394 I HA 0.253 4.423 4.170 0.002 0.000 0.290 394 I C 0.185 176.475 176.117 0.288 0.000 1.036 394 I CA -0.197 61.206 61.300 0.172 0.000 1.336 394 I CB 1.375 39.525 38.000 0.249 0.000 1.407 394 I HN 0.045 nan 8.210 nan 0.000 0.497 395 T N 3.177 117.855 114.554 0.205 0.000 2.823 395 T HA 0.715 5.066 4.350 0.002 0.000 0.279 395 T C 0.299 174.950 174.700 -0.081 0.000 0.998 395 T CA -0.842 61.375 62.100 0.194 0.000 0.994 395 T CB 2.102 71.034 68.868 0.107 0.000 0.960 395 T HN 0.602 nan 8.240 nan 0.000 0.448 396 A N 2.078 124.639 122.820 -0.432 0.000 2.529 396 A HA 0.467 4.788 4.320 0.002 0.000 0.243 396 A C 1.055 178.506 177.584 -0.222 0.000 1.781 396 A CA -0.207 51.473 52.037 -0.595 0.000 0.877 396 A CB -0.223 18.267 19.000 -0.850 0.000 1.601 396 A HN 0.892 nan 8.150 nan 0.000 0.674 397 N N -2.036 116.556 118.700 -0.182 0.000 2.381 397 N HA -0.005 4.736 4.740 0.002 0.000 0.248 397 N C 0.612 176.065 175.510 -0.096 0.000 1.430 397 N CA 0.463 53.451 53.050 -0.104 0.000 0.993 397 N CB 0.107 38.543 38.487 -0.086 0.000 1.352 397 N HN 0.668 nan 8.380 nan 0.000 0.520 398 K N 1.152 121.501 120.400 -0.086 0.000 2.298 398 K HA -0.336 3.985 4.320 0.002 0.000 0.206 398 K C 1.162 177.736 176.600 -0.043 0.000 0.807 398 K CA 2.627 58.886 56.287 -0.045 0.000 1.023 398 K CB -0.196 32.297 32.500 -0.011 0.000 1.086 398 K HN 0.309 nan 8.250 nan 0.000 0.566 399 E N -0.540 119.630 120.200 -0.050 0.000 2.169 399 E HA -0.236 4.115 4.350 0.002 0.000 0.202 399 E C 1.954 178.488 176.600 -0.111 0.000 1.016 399 E CA 2.028 58.392 56.400 -0.060 0.000 0.817 399 E CB -0.040 29.620 29.700 -0.066 0.000 0.736 399 E HN 0.327 nan 8.360 nan 0.000 0.462 400 V N 0.183 119.994 119.914 -0.172 0.000 2.346 400 V HA -0.246 3.875 4.120 0.002 0.000 0.244 400 V C 2.490 178.309 176.094 -0.459 0.000 1.037 400 V CA 1.335 63.420 62.300 -0.358 0.000 1.029 400 V CB -0.530 31.108 31.823 -0.309 0.000 0.663 400 V HN 0.415 nan 8.190 nan 0.000 0.454 401 C N 0.229 119.403 119.300 -0.210 0.000 2.413 401 C HA -0.170 4.291 4.460 0.002 0.000 0.277 401 C C 2.806 177.786 174.990 -0.017 0.000 1.228 401 C CA 1.291 60.265 59.018 -0.073 0.000 1.731 401 C CB -0.960 26.763 27.740 -0.028 0.000 2.042 401 C HN 0.613 nan 8.230 nan 0.000 0.468 402 E N 0.176 120.388 120.200 0.021 0.000 2.072 402 E HA -0.094 4.257 4.350 0.002 0.000 0.191 402 E C 2.402 179.146 176.600 0.240 0.000 0.985 402 E CA 1.173 57.663 56.400 0.149 0.000 0.801 402 E CB -0.479 29.416 29.700 0.325 0.000 0.750 402 E HN 0.730 nan 8.360 nan 0.000 0.452 403 G N 0.925 109.784 108.800 0.099 0.000 2.505 403 G HA2 -0.288 3.672 3.960 0.002 0.000 0.220 403 G HA3 -0.288 3.672 3.960 0.002 0.000 0.220 403 G C 1.128 176.102 174.900 0.123 0.000 1.145 403 G CA 1.154 46.296 45.100 0.070 0.000 0.761 403 G HN 0.217 nan 8.290 nan 0.000 0.571 404 Y N -0.173 120.167 120.300 0.068 0.000 2.242 404 Y HA 0.012 4.563 4.550 0.002 0.000 0.291 404 Y C 2.861 178.751 175.900 -0.017 0.000 1.137 404 Y CA 0.340 58.453 58.100 0.022 0.000 1.181 404 Y CB -1.001 37.459 38.460 0.001 0.000 0.989 404 Y HN 0.130 nan 8.280 nan 0.000 0.527 405 V N -1.099 118.856 119.914 0.068 0.000 3.041 405 V HA -0.201 3.920 4.120 0.002 0.000 0.260 405 V C 1.471 177.432 176.094 -0.222 0.000 1.105 405 V CA 1.316 63.539 62.300 -0.128 0.000 1.125 405 V CB -0.434 31.225 31.823 -0.273 0.000 0.730 405 V HN 0.325 nan 8.190 nan 0.000 0.479 406 Y N 0.104 120.435 120.300 0.052 0.000 2.230 406 Y HA 0.104 4.655 4.550 0.002 0.000 0.294 406 Y C 2.364 178.289 175.900 0.043 0.000 1.120 406 Y CA 1.545 59.667 58.100 0.036 0.000 1.129 406 Y CB -0.435 38.037 38.460 0.019 0.000 1.040 406 Y HN 0.263 nan 8.280 nan 0.000 0.519 407 N N 0.974 119.796 118.700 0.203 0.000 2.567 407 N HA -0.100 4.641 4.740 0.002 0.000 0.195 407 N C 0.166 175.735 175.510 0.099 0.000 1.242 407 N CA 0.211 53.343 53.050 0.137 0.000 0.884 407 N CB -0.112 38.454 38.487 0.133 0.000 1.007 407 N HN 0.086 nan 8.380 nan 0.000 0.450 408 S N 0.984 116.732 115.700 0.080 0.000 2.887 408 S HA -0.046 4.425 4.470 0.002 0.000 0.337 408 S C 1.664 176.285 174.600 0.036 0.000 1.209 408 S CA -0.584 57.640 58.200 0.041 0.000 1.186 408 S CB -0.191 63.012 63.200 0.005 0.000 0.925 408 S HN 0.178 nan 8.310 nan 0.000 0.522 409 I N 5.835 126.422 120.570 0.028 0.000 2.091 409 I HA -0.148 4.023 4.170 0.002 0.000 0.240 409 I C 2.380 178.509 176.117 0.020 0.000 1.046 409 I CA 2.313 63.627 61.300 0.023 0.000 1.306 409 I CB -0.914 37.093 38.000 0.012 0.000 1.018 409 I HN 0.790 nan 8.210 nan 0.000 0.404 410 G N -0.167 108.641 108.800 0.013 0.000 3.424 410 G HA2 0.235 4.196 3.960 0.002 0.000 0.263 410 G HA3 0.235 4.196 3.960 0.002 0.000 0.263 410 G C 1.376 176.288 174.900 0.021 0.000 1.310 410 G CA 0.222 45.331 45.100 0.014 0.000 1.089 410 G HN 0.582 nan 8.290 nan 0.000 0.534 411 I N -1.892 118.693 120.570 0.026 0.000 2.229 411 I HA -0.239 3.932 4.170 0.002 0.000 0.250 411 I C 2.305 178.453 176.117 0.052 0.000 1.096 411 I CA 0.966 62.287 61.300 0.034 0.000 1.358 411 I CB -0.588 37.439 38.000 0.045 0.000 1.047 411 I HN 0.033 nan 8.210 nan 0.000 0.422 412 V N 0.916 120.856 119.914 0.043 0.000 2.794 412 V HA -0.314 3.807 4.120 0.002 0.000 0.260 412 V C 2.580 178.703 176.094 0.049 0.000 1.103 412 V CA 2.622 64.946 62.300 0.040 0.000 1.125 412 V CB -0.903 30.933 31.823 0.023 0.000 0.702 412 V HN 0.773 nan 8.190 nan 0.000 0.494 413 T N -1.181 113.408 114.554 0.058 0.000 2.714 413 T HA -0.314 4.037 4.350 0.002 0.000 0.268 413 T C 1.511 176.281 174.700 0.118 0.000 1.036 413 T CA 2.657 64.799 62.100 0.069 0.000 1.148 413 T CB -0.253 68.652 68.868 0.062 0.000 0.856 413 T HN 0.790 nan 8.240 nan 0.000 0.462 414 Y N -0.510 119.787 120.300 -0.007 0.000 2.507 414 Y HA 0.434 4.984 4.550 0.002 0.000 0.263 414 Y C 1.182 177.082 175.900 -0.000 0.000 1.093 414 Y CA -0.243 57.854 58.100 -0.005 0.000 1.285 414 Y CB 0.156 38.611 38.460 -0.007 0.000 1.115 414 Y HN 0.158 nan 8.280 nan 0.000 0.533 415 L N 1.312 122.563 121.223 0.047 0.000 2.777 415 L HA 0.170 4.511 4.340 0.002 0.000 0.244 415 L C 0.629 177.474 176.870 -0.042 0.000 1.235 415 L CA 0.751 55.585 54.840 -0.010 0.000 1.062 415 L CB -1.394 40.690 42.059 0.042 0.000 1.340 415 L HN 0.151 nan 8.230 nan 0.000 0.439 416 N N -0.444 118.211 118.700 -0.075 0.000 2.207 416 N HA 0.049 4.790 4.740 0.002 0.000 0.182 416 N C -1.593 173.870 175.510 -0.078 0.000 1.020 416 N CA 0.777 53.790 53.050 -0.061 0.000 0.858 416 N CB -0.260 38.194 38.487 -0.055 0.000 0.991 416 N HN 0.441 nan 8.380 nan 0.000 0.427 417 P HA 0.000 nan 4.420 nan 0.000 0.216 417 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 417 P CB 0.000 31.625 31.700 -0.125 0.000 0.726