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 2d2h_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICGSS AGFLRAWPEF FGSRKALAEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSRAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIKVAT TGKATPFQEL DATA SEQUENCE VLKAAARASL ATGVPVTTHT SASQRDGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSAIGL EGNASALALF GTRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.691 174.700 -0.016 0.000 1.109 33 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 33 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 34 G N 0.957 109.747 108.800 -0.018 0.000 2.420 34 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.221 34 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.221 34 G C -0.257 174.628 174.900 -0.024 0.000 1.117 34 G CA 0.269 45.357 45.100 -0.019 0.000 0.657 34 G HN 1.073 nan 8.290 nan 0.000 0.512 35 D N 1.564 121.948 120.400 -0.027 0.000 2.414 35 D HA 0.516 5.153 4.640 -0.006 0.000 0.242 35 D C 0.700 176.975 176.300 -0.041 0.000 1.129 35 D CA 0.543 54.523 54.000 -0.033 0.000 0.885 35 D CB 1.201 41.981 40.800 -0.033 0.000 1.198 35 D HN 0.449 nan 8.370 nan 0.000 0.437 36 L N 1.712 122.907 121.223 -0.046 0.000 2.354 36 L HA 0.588 4.925 4.340 -0.006 0.000 0.264 36 L C 0.038 176.870 176.870 -0.065 0.000 1.008 36 L CA -1.141 53.666 54.840 -0.055 0.000 0.819 36 L CB 1.836 43.867 42.059 -0.047 0.000 1.339 36 L HN 0.286 nan 8.230 nan 0.000 0.420 37 I N -1.329 119.195 120.570 -0.076 0.000 2.608 37 I HA 0.494 4.661 4.170 -0.006 0.000 0.295 37 I C -0.877 175.195 176.117 -0.075 0.000 1.049 37 I CA -0.674 60.578 61.300 -0.081 0.000 1.063 37 I CB 1.999 39.946 38.000 -0.088 0.000 1.248 37 I HN 0.507 nan 8.210 nan 0.000 0.424 38 N N 3.273 121.933 118.700 -0.066 0.000 2.488 38 N HA 0.441 5.178 4.740 -0.006 0.000 0.274 38 N C -0.239 175.245 175.510 -0.043 0.000 1.111 38 N CA -0.195 52.824 53.050 -0.052 0.000 0.974 38 N CB 1.253 39.710 38.487 -0.049 0.000 1.089 38 N HN 0.857 nan 8.380 nan 0.000 0.465 39 T N -2.544 111.995 114.554 -0.025 0.000 2.910 39 T HA 0.258 4.604 4.350 -0.006 0.000 0.287 39 T C 1.249 175.956 174.700 0.012 0.000 1.050 39 T CA -0.899 61.204 62.100 0.004 0.000 1.011 39 T CB 0.929 69.822 68.868 0.042 0.000 1.195 39 T HN 0.181 nan 8.240 nan 0.000 0.540 40 V N -0.806 119.123 119.914 0.026 0.000 2.913 40 V HA 0.140 4.256 4.120 -0.006 0.000 0.260 40 V C 1.905 178.013 176.094 0.023 0.000 1.098 40 V CA 0.867 63.179 62.300 0.020 0.000 1.121 40 V CB -1.222 30.615 31.823 0.023 0.000 0.714 40 V HN 0.823 nan 8.190 nan 0.000 0.487 41 R N 1.010 121.533 120.500 0.038 0.000 2.334 41 R HA 0.518 4.855 4.340 -0.006 0.000 0.216 41 R C 1.016 177.331 176.300 0.026 0.000 0.905 41 R CA 0.536 56.657 56.100 0.035 0.000 1.064 41 R CB 0.458 30.791 30.300 0.056 0.000 1.046 41 R HN 0.748 nan 8.270 nan 0.000 0.508 42 G N 1.655 110.464 108.800 0.014 0.000 2.466 42 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.316 42 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.316 42 G C -2.900 171.994 174.900 -0.009 0.000 1.270 42 G CA -1.191 43.909 45.100 -0.001 0.000 0.982 42 G HN -0.065 nan 8.290 nan 0.000 0.506 43 P HA 0.522 nan 4.420 nan 0.000 0.271 43 P C -0.072 177.202 177.300 -0.044 0.000 1.216 43 P CA 0.153 63.232 63.100 -0.035 0.000 0.776 43 P CB 0.899 32.580 31.700 -0.032 0.000 0.881 44 I N -0.622 119.900 120.570 -0.081 0.000 2.828 44 I HA 0.648 4.815 4.170 -0.006 0.000 0.302 44 I C -3.007 173.048 176.117 -0.103 0.000 1.101 44 I CA -3.698 57.532 61.300 -0.116 0.000 1.031 44 I CB 2.288 40.123 38.000 -0.275 0.000 1.231 44 I HN -0.014 nan 8.210 nan 0.000 0.427 45 P HA 0.098 nan 4.420 nan 0.000 0.268 45 P C 0.995 178.247 177.300 -0.081 0.000 1.204 45 P CA -0.279 62.783 63.100 -0.064 0.000 0.768 45 P CB 1.114 32.790 31.700 -0.040 0.000 0.842 46 V N 2.676 122.552 119.914 -0.064 0.000 2.324 46 V HA -0.288 3.829 4.120 -0.006 0.000 0.250 46 V C 2.245 178.314 176.094 -0.042 0.000 1.060 46 V CA 2.848 65.114 62.300 -0.056 0.000 1.042 46 V CB -1.386 30.412 31.823 -0.041 0.000 0.650 46 V HN 0.731 nan 8.190 nan 0.000 0.450 47 S N -0.608 115.074 115.700 -0.030 0.000 2.474 47 S HA -0.164 4.302 4.470 -0.006 0.000 0.235 47 S C 1.563 176.160 174.600 -0.004 0.000 0.997 47 S CA 1.407 59.599 58.200 -0.013 0.000 0.949 47 S CB -0.396 62.799 63.200 -0.008 0.000 0.766 47 S HN 0.761 nan 8.310 nan 0.000 0.517 48 E N 0.608 120.793 120.200 -0.024 0.000 2.479 48 E HA 0.327 4.673 4.350 -0.006 0.000 0.193 48 E C 2.015 178.613 176.600 -0.004 0.000 1.049 48 E CA 0.319 56.719 56.400 -0.001 0.000 0.870 48 E CB -0.031 29.664 29.700 -0.009 0.000 0.944 48 E HN 0.696 nan 8.360 nan 0.000 0.492 49 A N 1.525 124.320 122.820 -0.041 0.000 1.902 49 A HA 0.018 4.334 4.320 -0.006 0.000 0.217 49 A C 1.619 179.266 177.584 0.105 0.000 1.181 49 A CA 1.434 53.471 52.037 0.001 0.000 0.623 49 A CB -0.972 18.021 19.000 -0.012 0.000 0.818 49 A HN 0.366 nan 8.150 nan 0.000 0.443 50 G N -1.376 107.475 108.800 0.085 0.000 2.574 50 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.282 50 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.282 50 G C 0.042 175.035 174.900 0.154 0.000 1.257 50 G CA 0.118 45.290 45.100 0.120 0.000 0.956 50 G HN 1.128 nan 8.290 nan 0.000 0.560 51 F N 2.866 122.840 119.950 0.041 0.000 2.557 51 F HA 0.490 5.014 4.527 -0.006 0.000 0.384 51 F C 0.880 176.712 175.800 0.054 0.000 1.057 51 F CA 0.813 58.836 58.000 0.037 0.000 1.169 51 F CB 0.277 39.292 39.000 0.025 0.000 1.070 51 F HN 0.444 nan 8.300 nan 0.000 0.554 52 T N 7.855 122.512 114.554 0.172 0.000 2.841 52 T HA 0.446 4.793 4.350 -0.006 0.000 0.285 52 T C -0.372 174.429 174.700 0.168 0.000 0.991 52 T CA -0.623 61.590 62.100 0.188 0.000 0.966 52 T CB 1.057 69.985 68.868 0.100 0.000 0.962 52 T HN 0.364 nan 8.240 nan 0.000 0.438 53 L N 3.642 125.008 121.223 0.239 0.000 2.261 53 L HA 0.318 4.655 4.340 -0.006 0.000 0.289 53 L C 1.687 178.656 176.870 0.166 0.000 1.059 53 L CA -0.532 54.444 54.840 0.226 0.000 0.816 53 L CB 0.890 43.133 42.059 0.306 0.000 1.191 53 L HN 0.847 nan 8.230 nan 0.000 0.431 54 T N -2.131 112.505 114.554 0.137 0.000 3.107 54 T HA 0.001 4.347 4.350 -0.006 0.000 0.249 54 T C 0.444 175.231 174.700 0.145 0.000 1.096 54 T CA 0.256 62.436 62.100 0.133 0.000 1.012 54 T CB -0.274 68.659 68.868 0.108 0.000 0.977 54 T HN 0.593 nan 8.240 nan 0.000 0.527 55 H N 0.674 119.777 119.070 0.055 0.000 3.021 55 H HA 0.458 5.010 4.556 -0.006 0.000 0.293 55 H C -1.090 174.240 175.328 0.004 0.000 1.244 55 H CA -0.517 55.538 56.048 0.012 0.000 1.596 55 H CB 0.530 30.325 29.762 0.055 0.000 1.720 55 H HN 0.042 nan 8.280 nan 0.000 0.537 56 E N 2.317 122.480 120.200 -0.062 0.000 2.445 56 E HA 0.378 4.725 4.350 -0.006 0.000 0.273 56 E C -0.885 175.445 176.600 -0.450 0.000 0.961 56 E CA -0.894 55.477 56.400 -0.047 0.000 0.807 56 E CB 2.119 31.864 29.700 0.075 0.000 1.362 56 E HN 0.592 nan 8.360 nan 0.000 0.453 57 H N 0.545 119.595 119.070 -0.032 0.000 2.894 57 H HA 0.292 4.845 4.556 -0.006 0.000 0.367 57 H C 0.944 176.217 175.328 -0.092 0.000 1.144 57 H CA -0.563 55.420 56.048 -0.109 0.000 1.180 57 H CB 1.773 31.406 29.762 -0.215 0.000 1.758 57 H HN 0.265 nan 8.280 nan 0.000 0.541 58 I N 0.494 121.126 120.570 0.104 0.000 2.233 58 I HA -0.105 4.061 4.170 -0.006 0.000 0.243 58 I C 1.201 177.372 176.117 0.090 0.000 1.093 58 I CA 1.190 62.603 61.300 0.189 0.000 1.380 58 I CB -0.090 38.000 38.000 0.150 0.000 1.067 58 I HN 0.353 nan 8.210 nan 0.000 0.413 59 C N 0.805 120.095 119.300 -0.016 0.000 2.642 59 C HA 0.708 5.164 4.460 -0.006 0.000 0.344 59 C C 0.345 175.226 174.990 -0.181 0.000 1.110 59 C CA -0.655 58.299 59.018 -0.106 0.000 1.298 59 C CB 0.480 28.110 27.740 -0.184 0.000 1.827 59 C HN 0.518 nan 8.230 nan 0.000 0.467 60 G N 3.961 112.602 108.800 -0.266 0.000 2.393 60 G HA2 0.542 4.499 3.960 -0.006 0.000 0.311 60 G HA3 0.542 4.499 3.960 -0.006 0.000 0.311 60 G C -0.103 174.736 174.900 -0.102 0.000 1.067 60 G CA 0.341 45.197 45.100 -0.406 0.000 1.000 60 G HN 1.040 nan 8.290 nan 0.000 0.422 61 S N 1.265 116.860 115.700 -0.175 0.000 3.629 61 S HA 0.842 5.308 4.470 -0.006 0.000 0.319 61 S C -0.305 174.189 174.600 -0.177 0.000 1.149 61 S CA -0.387 57.742 58.200 -0.118 0.000 1.099 61 S CB 1.205 64.442 63.200 0.061 0.000 1.433 61 S HN 0.592 nan 8.310 nan 0.000 0.736 62 S N 0.440 116.063 115.700 -0.128 0.000 2.564 62 S HA 0.765 5.231 4.470 -0.006 0.000 0.274 62 S C -0.773 173.795 174.600 -0.053 0.000 1.124 62 S CA -0.199 57.945 58.200 -0.093 0.000 0.869 62 S CB 1.467 64.612 63.200 -0.091 0.000 1.105 62 S HN 1.111 nan 8.310 nan 0.000 0.472 63 A N 0.747 123.443 122.820 -0.206 0.000 2.580 63 A HA 0.444 4.761 4.320 -0.006 0.000 0.244 63 A C 1.560 179.102 177.584 -0.070 0.000 1.045 63 A CA 0.847 52.678 52.037 -0.342 0.000 0.761 63 A CB -1.319 17.164 19.000 -0.862 0.000 0.962 63 A HN 2.095 nan 8.150 nan 0.000 0.512 64 G N 1.496 110.296 108.800 -0.000 0.000 2.212 64 G HA2 -0.375 3.582 3.960 -0.006 0.000 0.266 64 G HA3 -0.375 3.582 3.960 -0.006 0.000 0.266 64 G C 0.795 175.786 174.900 0.152 0.000 0.978 64 G CA 1.048 46.197 45.100 0.082 0.000 0.632 64 G HN 1.285 nan 8.290 nan 0.000 0.537 65 F N 0.573 120.556 119.950 0.054 0.000 2.163 65 F HA 0.246 4.770 4.527 -0.005 0.000 0.297 65 F C 2.414 178.342 175.800 0.212 0.000 1.094 65 F CA 1.950 60.024 58.000 0.122 0.000 1.290 65 F CB -0.208 38.838 39.000 0.076 0.000 1.017 65 F HN 0.203 nan 8.300 nan 0.000 0.483 66 L N 1.040 122.483 121.223 0.366 0.000 2.042 66 L HA -0.177 4.159 4.340 -0.006 0.000 0.210 66 L C 2.512 179.477 176.870 0.157 0.000 1.076 66 L CA 1.915 56.933 54.840 0.297 0.000 0.749 66 L CB -0.985 41.165 42.059 0.152 0.000 0.893 66 L HN 0.182 nan 8.230 nan 0.000 0.432 67 R N -0.878 119.688 120.500 0.109 0.000 2.092 67 R HA -0.096 4.241 4.340 -0.006 0.000 0.231 67 R C 2.037 178.368 176.300 0.053 0.000 1.119 67 R CA 1.344 57.489 56.100 0.076 0.000 0.970 67 R CB -0.253 30.088 30.300 0.068 0.000 0.864 67 R HN 0.501 nan 8.270 nan 0.000 0.440 68 A N -0.926 121.907 122.820 0.022 0.000 1.984 68 A HA -0.054 4.262 4.320 -0.006 0.000 0.214 68 A C 0.570 178.151 177.584 -0.005 0.000 1.173 68 A CA 0.482 52.508 52.037 -0.018 0.000 0.673 68 A CB 0.007 18.982 19.000 -0.041 0.000 0.830 68 A HN 0.544 nan 8.150 nan 0.000 0.453 69 W N 0.856 121.966 121.300 -0.317 0.000 1.375 69 W HA 0.381 5.037 4.660 -0.007 0.000 0.310 69 W C -2.662 173.776 176.519 -0.134 0.000 0.887 69 W CA -2.236 54.909 57.345 -0.333 0.000 1.672 69 W CB 1.000 30.052 29.460 -0.679 0.000 1.824 69 W HN 0.122 nan 8.180 nan 0.000 0.448 70 P HA -0.162 nan 4.420 nan 0.000 0.221 70 P C 0.884 178.349 177.300 0.275 0.000 1.150 70 P CA 1.637 64.921 63.100 0.306 0.000 0.800 70 P CB 0.500 32.326 31.700 0.210 0.000 0.787 71 E N -0.803 119.530 120.200 0.222 0.000 2.265 71 E HA -0.141 4.205 4.350 -0.006 0.000 0.196 71 E C 1.608 178.179 176.600 -0.048 0.000 0.996 71 E CA 0.570 57.056 56.400 0.144 0.000 0.832 71 E CB -1.228 28.605 29.700 0.221 0.000 0.756 71 E HN 0.245 nan 8.360 nan 0.000 0.491 72 F N -0.029 119.619 119.950 -0.504 0.000 2.154 72 F HA -0.188 4.335 4.527 -0.006 0.000 0.301 72 F C 0.986 176.411 175.800 -0.624 0.000 1.087 72 F CA 1.213 58.693 58.000 -0.866 0.000 1.274 72 F CB 0.026 38.224 39.000 -1.336 0.000 1.009 72 F HN -0.023 nan 8.300 nan 0.000 0.485 73 F N 0.279 120.252 119.950 0.037 0.000 2.664 73 F HA 0.356 4.880 4.527 -0.006 0.000 0.301 73 F C 1.663 177.451 175.800 -0.020 0.000 1.126 73 F CA 0.404 58.422 58.000 0.030 0.000 1.373 73 F CB -0.105 38.980 39.000 0.142 0.000 1.042 73 F HN 0.194 nan 8.300 nan 0.000 0.535 74 G N 0.531 109.353 108.800 0.037 0.000 4.655 74 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.220 74 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.220 74 G C 0.335 175.288 174.900 0.089 0.000 1.403 74 G CA 0.252 45.377 45.100 0.042 0.000 0.931 74 G HN 0.843 nan 8.290 nan 0.000 0.654 75 S N -1.348 114.432 115.700 0.134 0.000 2.611 75 S HA 0.697 5.164 4.470 -0.006 0.000 0.268 75 S C 0.394 175.082 174.600 0.146 0.000 1.156 75 S CA 0.584 58.865 58.200 0.134 0.000 0.817 75 S CB 1.768 65.018 63.200 0.084 0.000 1.122 75 S HN 0.881 nan 8.310 nan 0.000 0.466 76 R N 0.995 121.568 120.500 0.121 0.000 2.091 76 R HA -0.088 4.249 4.340 -0.006 0.000 0.238 76 R C 2.145 178.469 176.300 0.039 0.000 1.136 76 R CA 1.878 58.021 56.100 0.072 0.000 0.959 76 R CB -0.448 29.888 30.300 0.059 0.000 0.856 76 R HN 0.767 nan 8.270 nan 0.000 0.437 77 K N -0.148 120.276 120.400 0.041 0.000 2.032 77 K HA -0.152 4.164 4.320 -0.006 0.000 0.209 77 K C 1.936 178.547 176.600 0.019 0.000 1.048 77 K CA 1.574 57.875 56.287 0.023 0.000 0.927 77 K CB -0.199 32.315 32.500 0.024 0.000 0.712 77 K HN 0.261 nan 8.250 nan 0.000 0.441 78 A N 1.317 124.160 122.820 0.038 0.000 1.902 78 A HA -0.167 4.150 4.320 -0.006 0.000 0.217 78 A C 2.054 179.660 177.584 0.037 0.000 1.181 78 A CA 1.463 53.523 52.037 0.038 0.000 0.623 78 A CB -0.674 18.360 19.000 0.057 0.000 0.818 78 A HN 0.408 nan 8.150 nan 0.000 0.443 79 L N -0.099 121.154 121.223 0.050 0.000 1.989 79 L HA -0.107 4.230 4.340 -0.006 0.000 0.211 79 L C 2.677 179.532 176.870 -0.024 0.000 1.071 79 L CA 2.422 57.274 54.840 0.020 0.000 0.749 79 L CB -0.972 41.052 42.059 -0.059 0.000 0.890 79 L HN 0.349 nan 8.230 nan 0.000 0.431 80 A N -0.831 121.969 122.820 -0.033 0.000 1.883 80 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 80 A C 2.178 179.714 177.584 -0.081 0.000 1.186 80 A CA 1.949 53.955 52.037 -0.053 0.000 0.624 80 A CB -0.729 18.251 19.000 -0.034 0.000 0.822 80 A HN 0.638 nan 8.150 nan 0.000 0.444 81 E N -0.597 119.568 120.200 -0.058 0.000 2.077 81 E HA -0.213 4.134 4.350 -0.006 0.000 0.193 81 E C 2.136 178.670 176.600 -0.109 0.000 0.989 81 E CA 1.372 57.731 56.400 -0.068 0.000 0.800 81 E CB -0.147 29.531 29.700 -0.037 0.000 0.746 81 E HN 0.652 nan 8.360 nan 0.000 0.452 82 K N 0.734 121.078 120.400 -0.095 0.000 2.032 82 K HA -0.176 4.141 4.320 -0.006 0.000 0.209 82 K C 2.153 178.523 176.600 -0.384 0.000 1.048 82 K CA 1.260 57.474 56.287 -0.123 0.000 0.927 82 K CB -0.123 32.377 32.500 0.001 0.000 0.712 82 K HN 0.082 nan 8.250 nan 0.000 0.441 83 A N 0.599 123.144 122.820 -0.457 0.000 1.902 83 A HA -0.115 4.202 4.320 -0.006 0.000 0.217 83 A C 2.237 179.436 177.584 -0.641 0.000 1.181 83 A CA 1.675 53.176 52.037 -0.894 0.000 0.623 83 A CB -0.625 18.184 19.000 -0.319 0.000 0.818 83 A HN 0.186 nan 8.150 nan 0.000 0.443 84 V N 0.024 119.744 119.914 -0.323 0.000 2.343 84 V HA -0.275 3.842 4.120 -0.006 0.000 0.247 84 V C 2.636 178.610 176.094 -0.201 0.000 1.051 84 V CA 2.234 64.409 62.300 -0.208 0.000 1.036 84 V CB -0.839 30.909 31.823 -0.124 0.000 0.654 84 V HN 0.526 nan 8.190 nan 0.000 0.451 85 R N 0.150 120.528 120.500 -0.204 0.000 2.083 85 R HA -0.127 4.210 4.340 -0.006 0.000 0.237 85 R C 2.495 178.717 176.300 -0.130 0.000 1.137 85 R CA 1.596 57.614 56.100 -0.138 0.000 0.951 85 R CB -0.907 29.328 30.300 -0.110 0.000 0.851 85 R HN 0.594 nan 8.270 nan 0.000 0.434 86 G N 1.015 109.643 108.800 -0.288 0.000 2.418 86 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.217 86 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.217 86 G C 1.448 176.355 174.900 0.013 0.000 1.158 86 G CA 0.431 45.457 45.100 -0.122 0.000 0.771 86 G HN 0.127 nan 8.290 nan 0.000 0.545 87 L N -0.439 120.705 121.223 -0.131 0.000 2.109 87 L HA 0.037 4.374 4.340 -0.006 0.000 0.207 87 L C 3.130 179.989 176.870 -0.018 0.000 1.086 87 L CA 0.666 55.500 54.840 -0.009 0.000 0.760 87 L CB -0.266 41.770 42.059 -0.038 0.000 0.910 87 L HN 0.126 nan 8.230 nan 0.000 0.437 88 R N -1.144 119.335 120.500 -0.037 0.000 2.096 88 R HA -0.204 4.132 4.340 -0.006 0.000 0.235 88 R C 2.327 178.639 176.300 0.019 0.000 1.127 88 R CA 1.369 57.457 56.100 -0.020 0.000 0.968 88 R CB -0.423 29.861 30.300 -0.027 0.000 0.861 88 R HN 0.330 nan 8.270 nan 0.000 0.440 89 H N 0.707 119.742 119.070 -0.059 0.000 2.321 89 H HA 0.001 4.553 4.556 -0.006 0.000 0.300 89 H C 1.842 177.132 175.328 -0.063 0.000 1.087 89 H CA 1.813 57.828 56.048 -0.054 0.000 1.319 89 H CB -0.240 29.498 29.762 -0.040 0.000 1.379 89 H HN 0.214 nan 8.280 nan 0.000 0.501 90 A N 0.596 123.342 122.820 -0.124 0.000 1.908 90 A HA -0.221 4.096 4.320 -0.006 0.000 0.218 90 A C 2.440 179.913 177.584 -0.185 0.000 1.181 90 A CA 1.997 53.924 52.037 -0.183 0.000 0.627 90 A CB -0.600 18.368 19.000 -0.054 0.000 0.818 90 A HN 0.418 nan 8.150 nan 0.000 0.445 91 R N 0.165 120.596 120.500 -0.115 0.000 2.081 91 R HA -0.033 4.304 4.340 -0.006 0.000 0.235 91 R C 2.158 178.382 176.300 -0.125 0.000 1.131 91 R CA 1.982 58.019 56.100 -0.104 0.000 0.960 91 R CB -0.949 29.309 30.300 -0.070 0.000 0.856 91 R HN 0.395 nan 8.270 nan 0.000 0.436 92 A N 0.132 122.880 122.820 -0.120 0.000 1.940 92 A HA -0.038 4.279 4.320 -0.006 0.000 0.219 92 A C 2.237 179.723 177.584 -0.163 0.000 1.176 92 A CA 1.725 53.696 52.037 -0.110 0.000 0.631 92 A CB -0.921 18.040 19.000 -0.064 0.000 0.814 92 A HN 0.474 nan 8.150 nan 0.000 0.446 93 A N -2.134 120.534 122.820 -0.253 0.000 2.206 93 A HA 0.390 4.707 4.320 -0.006 0.000 0.211 93 A C 1.771 179.159 177.584 -0.326 0.000 1.158 93 A CA 1.369 53.229 52.037 -0.294 0.000 0.761 93 A CB -0.763 18.006 19.000 -0.384 0.000 0.801 93 A HN 1.867 nan 8.150 nan 0.000 0.473 94 G N -2.174 106.450 108.800 -0.293 0.000 2.184 94 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.206 94 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.206 94 G C 0.113 174.786 174.900 -0.378 0.000 0.995 94 G CA -0.077 44.842 45.100 -0.302 0.000 0.651 94 G HN 0.688 nan 8.290 nan 0.000 0.511 95 V N 1.236 120.916 119.914 -0.390 0.000 2.521 95 V HA 0.289 4.406 4.120 -0.006 0.000 0.286 95 V C 1.293 177.377 176.094 -0.017 0.000 1.034 95 V CA 1.063 63.240 62.300 -0.205 0.000 1.045 95 V CB 1.411 33.167 31.823 -0.113 0.000 0.974 95 V HN 0.504 nan 8.190 nan 0.000 0.480 96 Q N 1.984 121.852 119.800 0.114 0.000 2.378 96 Q HA 0.196 4.533 4.340 -0.006 0.000 0.229 96 Q C 0.096 176.197 176.000 0.168 0.000 0.882 96 Q CA 0.425 56.298 55.803 0.117 0.000 0.936 96 Q CB 1.051 29.890 28.738 0.168 0.000 1.092 96 Q HN 0.821 nan 8.270 nan 0.000 0.535 97 T N 1.038 115.714 114.554 0.203 0.000 2.956 97 T HA 0.565 4.911 4.350 -0.006 0.000 0.312 97 T C -1.001 173.805 174.700 0.177 0.000 1.151 97 T CA -0.657 61.569 62.100 0.211 0.000 1.024 97 T CB 1.733 70.723 68.868 0.204 0.000 1.140 97 T HN 0.211 nan 8.240 nan 0.000 0.473 98 I N -0.772 119.886 120.570 0.147 0.000 2.740 98 I HA 0.887 5.054 4.170 -0.006 0.000 0.303 98 I C -1.088 175.082 176.117 0.088 0.000 1.044 98 I CA -1.314 60.065 61.300 0.131 0.000 1.064 98 I CB 1.922 40.001 38.000 0.131 0.000 1.249 98 I HN 0.286 nan 8.210 nan 0.000 0.433 99 V N 3.726 123.679 119.914 0.064 0.000 2.333 99 V HA 0.225 4.342 4.120 -0.006 0.000 0.274 99 V C -0.289 175.766 176.094 -0.065 0.000 1.028 99 V CA -0.236 62.071 62.300 0.010 0.000 0.851 99 V CB 0.833 32.673 31.823 0.027 0.000 1.000 99 V HN 0.728 nan 8.190 nan 0.000 0.456 100 D N 4.392 124.747 120.400 -0.075 0.000 2.352 100 D HA 0.104 4.741 4.640 -0.006 0.000 0.245 100 D C 0.815 176.991 176.300 -0.207 0.000 1.224 100 D CA -0.211 53.701 54.000 -0.147 0.000 0.879 100 D CB 1.805 42.571 40.800 -0.056 0.000 1.057 100 D HN 0.468 nan 8.370 nan 0.000 0.491 101 V N 1.620 121.288 119.914 -0.409 0.000 3.490 101 V HA 0.214 4.331 4.120 -0.006 0.000 0.315 101 V C 0.487 176.462 176.094 -0.199 0.000 1.284 101 V CA -0.554 61.535 62.300 -0.352 0.000 1.233 101 V CB -0.770 30.730 31.823 -0.540 0.000 1.101 101 V HN 0.274 nan 8.190 nan 0.000 0.425 102 S N 2.824 118.469 115.700 -0.091 0.000 2.488 102 S HA 0.365 4.832 4.470 -0.006 0.000 0.278 102 S C 0.889 175.477 174.600 -0.020 0.000 1.259 102 S CA 0.312 58.507 58.200 -0.008 0.000 1.061 102 S CB 0.548 63.762 63.200 0.023 0.000 0.910 102 S HN 0.897 nan 8.310 nan 0.000 0.491 103 T N 0.908 115.458 114.554 -0.007 0.000 2.824 103 T HA 0.365 4.712 4.350 -0.006 0.000 0.277 103 T C 1.030 175.841 174.700 0.184 0.000 0.975 103 T CA -0.792 61.379 62.100 0.119 0.000 0.966 103 T CB 0.133 69.120 68.868 0.199 0.000 1.054 103 T HN 0.374 nan 8.240 nan 0.000 0.533 104 F N 2.150 122.209 119.950 0.183 0.000 2.063 104 F HA -0.282 4.241 4.527 -0.006 0.000 0.297 104 F C 2.050 177.941 175.800 0.151 0.000 1.099 104 F CA 2.661 60.789 58.000 0.214 0.000 1.220 104 F CB -0.505 38.703 39.000 0.345 0.000 0.972 104 F HN 0.776 nan 8.300 nan 0.000 0.487 105 D N -0.180 120.301 120.400 0.135 0.000 2.355 105 D HA -0.101 4.536 4.640 -0.006 0.000 0.218 105 D C 1.849 178.149 176.300 -0.000 0.000 1.004 105 D CA 0.765 54.776 54.000 0.018 0.000 0.880 105 D CB -0.826 40.147 40.800 0.289 0.000 0.911 105 D HN 0.501 nan 8.370 nan 0.000 0.528 106 I N 0.435 120.938 120.570 -0.111 0.000 3.684 106 I HA 0.121 4.287 4.170 -0.006 0.000 0.304 106 I C 1.374 177.355 176.117 -0.226 0.000 1.278 106 I CA 0.357 61.449 61.300 -0.346 0.000 1.272 106 I CB -0.252 37.408 38.000 -0.568 0.000 1.029 106 I HN 0.119 nan 8.210 nan 0.000 0.458 107 G N 2.502 111.198 108.800 -0.173 0.000 2.198 107 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.260 107 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.260 107 G C 0.533 175.394 174.900 -0.064 0.000 1.025 107 G CA 0.022 45.049 45.100 -0.121 0.000 0.769 107 G HN 0.528 nan 8.290 nan 0.000 0.507 108 R N 0.573 121.044 120.500 -0.048 0.000 2.504 108 R HA 0.042 4.379 4.340 -0.006 0.000 0.302 108 R C -0.899 175.417 176.300 0.025 0.000 0.893 108 R CA 0.854 56.954 56.100 0.000 0.000 1.138 108 R CB 0.184 30.509 30.300 0.042 0.000 0.880 108 R HN 0.192 nan 8.270 nan 0.000 0.415 109 D N 5.210 125.620 120.400 0.017 0.000 2.464 109 D HA 0.038 4.675 4.640 -0.006 0.000 0.243 109 D C 0.753 177.071 176.300 0.030 0.000 1.104 109 D CA -0.310 53.708 54.000 0.029 0.000 0.883 109 D CB 1.633 42.441 40.800 0.013 0.000 1.050 109 D HN 0.385 nan 8.370 nan 0.000 0.524 110 V N 5.184 125.124 119.914 0.045 0.000 2.490 110 V HA -0.187 3.930 4.120 -0.006 0.000 0.250 110 V C 2.265 178.376 176.094 0.028 0.000 1.061 110 V CA 1.647 63.969 62.300 0.036 0.000 1.064 110 V CB -0.166 31.682 31.823 0.042 0.000 0.670 110 V HN 0.475 nan 8.190 nan 0.000 0.461 111 R N -0.709 119.809 120.500 0.031 0.000 2.081 111 R HA -0.158 4.179 4.340 -0.006 0.000 0.235 111 R C 2.166 178.475 176.300 0.015 0.000 1.131 111 R CA 1.804 57.918 56.100 0.024 0.000 0.960 111 R CB -0.566 29.751 30.300 0.028 0.000 0.856 111 R HN 0.472 nan 8.270 nan 0.000 0.436 112 L N 0.879 122.109 121.223 0.012 0.000 2.017 112 L HA -0.166 4.171 4.340 -0.006 0.000 0.208 112 L C 1.858 178.730 176.870 0.004 0.000 1.073 112 L CA 1.644 56.484 54.840 0.001 0.000 0.745 112 L CB -0.413 41.638 42.059 -0.013 0.000 0.894 112 L HN 0.042 nan 8.230 nan 0.000 0.432 113 L N -0.001 121.230 121.223 0.012 0.000 2.012 113 L HA -0.174 4.162 4.340 -0.006 0.000 0.210 113 L C 2.729 179.608 176.870 0.016 0.000 1.073 113 L CA 2.125 56.977 54.840 0.019 0.000 0.748 113 L CB -1.674 40.398 42.059 0.023 0.000 0.891 113 L HN 0.368 nan 8.230 nan 0.000 0.431 114 A N -1.002 121.826 122.820 0.014 0.000 1.902 114 A HA -0.271 4.046 4.320 -0.006 0.000 0.217 114 A C 2.360 179.946 177.584 0.004 0.000 1.181 114 A CA 1.847 53.891 52.037 0.012 0.000 0.623 114 A CB -0.620 18.387 19.000 0.012 0.000 0.818 114 A HN 0.524 nan 8.150 nan 0.000 0.443 115 E N 0.119 120.319 120.200 0.000 0.000 2.051 115 E HA -0.164 4.182 4.350 -0.006 0.000 0.192 115 E C 1.983 178.573 176.600 -0.017 0.000 0.991 115 E CA 2.064 58.460 56.400 -0.007 0.000 0.799 115 E CB -0.219 29.477 29.700 -0.007 0.000 0.748 115 E HN 0.550 nan 8.360 nan 0.000 0.449 116 V N -1.219 118.684 119.914 -0.019 0.000 2.591 116 V HA -0.116 4.001 4.120 -0.006 0.000 0.249 116 V C 2.363 178.438 176.094 -0.030 0.000 1.053 116 V CA 1.787 64.066 62.300 -0.035 0.000 1.068 116 V CB -0.531 31.268 31.823 -0.041 0.000 0.689 116 V HN 0.218 nan 8.190 nan 0.000 0.462 117 S N 0.670 116.363 115.700 -0.012 0.000 2.359 117 S HA -0.288 4.178 4.470 -0.006 0.000 0.224 117 S C 2.326 176.907 174.600 -0.032 0.000 1.035 117 S CA 2.158 60.350 58.200 -0.013 0.000 1.018 117 S CB -0.546 62.660 63.200 0.010 0.000 0.876 117 S HN 0.730 nan 8.310 nan 0.000 0.448 118 R N 0.354 120.840 120.500 -0.022 0.000 2.073 118 R HA -0.007 4.329 4.340 -0.006 0.000 0.234 118 R C 2.411 178.690 176.300 -0.035 0.000 1.134 118 R CA 1.409 57.493 56.100 -0.026 0.000 0.952 118 R CB -0.704 29.588 30.300 -0.014 0.000 0.850 118 R HN 0.462 nan 8.270 nan 0.000 0.433 119 A N 0.338 123.137 122.820 -0.035 0.000 1.930 119 A HA -0.023 4.294 4.320 -0.006 0.000 0.217 119 A C 2.138 179.693 177.584 -0.049 0.000 1.175 119 A CA 1.589 53.602 52.037 -0.040 0.000 0.627 119 A CB -0.457 18.517 19.000 -0.042 0.000 0.815 119 A HN 0.523 nan 8.150 nan 0.000 0.443 120 A N -1.563 121.223 122.820 -0.057 0.000 2.238 120 A HA 0.322 4.638 4.320 -0.006 0.000 0.210 120 A C 0.723 178.266 177.584 -0.069 0.000 1.179 120 A CA 0.965 52.964 52.037 -0.062 0.000 0.827 120 A CB -0.232 18.728 19.000 -0.068 0.000 0.856 120 A HN 0.495 nan 8.150 nan 0.000 0.488 121 D N -0.780 119.574 120.400 -0.078 0.000 2.697 121 D HA -0.126 4.510 4.640 -0.006 0.000 0.235 121 D C -0.795 175.407 176.300 -0.164 0.000 1.167 121 D CA 0.889 54.820 54.000 -0.114 0.000 0.656 121 D CB -1.377 39.366 40.800 -0.094 0.000 1.025 121 D HN 0.188 nan 8.370 nan 0.000 0.419 122 V N 2.861 122.684 119.914 -0.152 0.000 2.638 122 V HA 0.298 4.414 4.120 -0.006 0.000 0.306 122 V C 0.360 176.374 176.094 -0.133 0.000 1.052 122 V CA -0.990 61.220 62.300 -0.149 0.000 0.885 122 V CB 1.966 33.765 31.823 -0.041 0.000 0.999 122 V HN 0.248 nan 8.190 nan 0.000 0.424 123 H N 4.746 123.832 119.070 0.027 0.000 2.848 123 H HA 0.399 4.952 4.556 -0.006 0.000 0.341 123 H C -0.430 174.916 175.328 0.030 0.000 1.060 123 H CA 0.479 56.541 56.048 0.024 0.000 1.444 123 H CB 0.969 30.746 29.762 0.026 0.000 1.446 123 H HN 0.434 nan 8.280 nan 0.000 0.583 124 I N 3.219 123.874 120.570 0.142 0.000 2.447 124 I HA 0.115 4.281 4.170 -0.006 0.000 0.287 124 I C -0.182 175.970 176.117 0.059 0.000 1.023 124 I CA -0.821 60.532 61.300 0.088 0.000 1.083 124 I CB 2.053 40.090 38.000 0.061 0.000 1.245 124 I HN 0.139 nan 8.210 nan 0.000 0.434 125 V N 5.702 125.638 119.914 0.037 0.000 2.406 125 V HA 0.526 4.643 4.120 -0.006 0.000 0.272 125 V C 0.699 176.783 176.094 -0.017 0.000 1.043 125 V CA -0.382 61.919 62.300 0.001 0.000 0.915 125 V CB 1.230 33.045 31.823 -0.013 0.000 0.988 125 V HN 0.847 nan 8.190 nan 0.000 0.466 126 A N 4.477 127.284 122.820 -0.022 0.000 2.271 126 A HA 0.905 5.222 4.320 -0.006 0.000 0.288 126 A C 0.238 177.791 177.584 -0.052 0.000 1.094 126 A CA -0.028 51.991 52.037 -0.029 0.000 0.828 126 A CB 0.921 19.914 19.000 -0.012 0.000 1.091 126 A HN 1.242 nan 8.150 nan 0.000 0.493 127 A N -0.137 122.651 122.820 -0.053 0.000 2.356 127 A HA 0.763 5.079 4.320 -0.006 0.000 0.323 127 A C 0.138 177.683 177.584 -0.064 0.000 1.119 127 A CA 0.043 52.035 52.037 -0.075 0.000 0.790 127 A CB 1.326 20.276 19.000 -0.085 0.000 1.273 127 A HN 1.107 nan 8.150 nan 0.000 0.452 128 T N -0.579 113.903 114.554 -0.121 0.000 2.797 128 T HA 0.783 5.130 4.350 -0.006 0.000 0.267 128 T C 0.565 175.110 174.700 -0.258 0.000 0.986 128 T CA 0.994 63.002 62.100 -0.153 0.000 0.999 128 T CB 0.799 69.537 68.868 -0.216 0.000 1.508 128 T HN 2.674 nan 8.240 nan 0.000 0.595 129 G N -0.312 108.169 108.800 -0.531 0.000 2.582 129 G HA2 0.041 3.998 3.960 -0.006 0.000 0.222 129 G HA3 0.041 3.998 3.960 -0.006 0.000 0.222 129 G C -1.662 173.261 174.900 0.038 0.000 1.311 129 G CA -0.317 44.313 45.100 -0.784 0.000 0.915 129 G HN 0.875 nan 8.290 nan 0.000 0.528 130 L N -1.283 120.048 121.223 0.180 0.000 2.455 130 L HA 0.616 4.952 4.340 -0.006 0.000 0.264 130 L C 0.064 177.157 176.870 0.371 0.000 0.968 130 L CA -0.772 54.306 54.840 0.397 0.000 0.827 130 L CB 2.163 44.538 42.059 0.527 0.000 1.317 130 L HN 0.840 nan 8.230 nan 0.000 0.407 131 W N 2.740 124.121 121.300 0.135 0.000 2.048 131 W HA 0.313 4.971 4.660 -0.003 0.000 0.572 131 W C 0.788 177.356 176.519 0.081 0.000 1.941 131 W CA -0.199 57.162 57.345 0.027 0.000 2.181 131 W CB 0.312 29.681 29.460 -0.152 0.000 2.444 131 W HN 0.349 nan 8.180 nan 0.000 0.765 132 F N 0.715 120.345 119.950 -0.532 0.000 2.660 132 F HA 0.308 4.832 4.527 -0.004 0.000 0.297 132 F C 0.284 175.865 175.800 -0.365 0.000 1.132 132 F CA -0.461 57.248 58.000 -0.484 0.000 1.372 132 F CB -0.566 38.045 39.000 -0.649 0.000 1.003 132 F HN 0.051 nan 8.300 nan 0.000 0.524 133 D N 2.072 122.365 120.400 -0.179 0.000 2.891 133 D HA 0.237 4.874 4.640 -0.006 0.000 0.312 133 D C -2.659 173.724 176.300 0.138 0.000 1.354 133 D CA -2.018 51.988 54.000 0.011 0.000 0.838 133 D CB 0.421 41.241 40.800 0.033 0.000 1.117 133 D HN 0.082 nan 8.370 nan 0.000 0.473 134 P HA 0.219 nan 4.420 nan 0.000 0.271 134 P C -2.557 174.795 177.300 0.087 0.000 1.216 134 P CA -1.004 62.219 63.100 0.206 0.000 0.776 134 P CB 0.933 32.790 31.700 0.262 0.000 0.881 135 P HA 0.220 nan 4.420 nan 0.000 0.279 135 P C 1.251 178.528 177.300 -0.037 0.000 1.276 135 P CA -0.504 62.630 63.100 0.057 0.000 0.801 135 P CB 1.145 32.923 31.700 0.130 0.000 1.127 136 L N 0.028 121.222 121.223 -0.049 0.000 2.079 136 L HA -0.195 4.141 4.340 -0.006 0.000 0.210 136 L C 2.500 179.304 176.870 -0.109 0.000 1.081 136 L CA 1.777 56.559 54.840 -0.096 0.000 0.752 136 L CB -0.903 41.120 42.059 -0.060 0.000 0.896 136 L HN 0.376 nan 8.230 nan 0.000 0.433 137 S N -1.015 114.645 115.700 -0.066 0.000 2.442 137 S HA -0.092 4.375 4.470 -0.006 0.000 0.236 137 S C 1.890 176.408 174.600 -0.137 0.000 1.007 137 S CA 1.000 59.148 58.200 -0.087 0.000 0.965 137 S CB -0.023 63.139 63.200 -0.063 0.000 0.773 137 S HN 0.289 nan 8.310 nan 0.000 0.504 138 M N 0.706 120.222 119.600 -0.139 0.000 2.412 138 M HA 0.187 4.664 4.480 -0.006 0.000 0.263 138 M C 1.971 178.102 176.300 -0.282 0.000 1.122 138 M CA 0.972 56.195 55.300 -0.127 0.000 1.179 138 M CB -1.030 31.570 32.600 0.000 0.000 1.335 138 M HN 0.158 nan 8.290 nan 0.000 0.465 139 R N -0.164 119.984 120.500 -0.587 0.000 2.159 139 R HA -0.053 4.283 4.340 -0.006 0.000 0.237 139 R C 1.765 177.754 176.300 -0.519 0.000 1.131 139 R CA 0.957 56.388 56.100 -1.116 0.000 0.982 139 R CB -0.117 29.749 30.300 -0.723 0.000 0.868 139 R HN 0.296 nan 8.270 nan 0.000 0.453 140 M N 0.374 119.833 119.600 -0.236 0.000 2.618 140 M HA 0.041 4.518 4.480 -0.006 0.000 0.240 140 M C 0.155 176.448 176.300 -0.012 0.000 1.123 140 M CA 0.623 55.866 55.300 -0.094 0.000 1.060 140 M CB -0.012 32.541 32.600 -0.078 0.000 1.535 140 M HN -0.084 nan 8.290 nan 0.000 0.507 141 R N 1.155 121.681 120.500 0.043 0.000 2.500 141 R HA 0.318 4.655 4.340 -0.006 0.000 0.275 141 R C 0.616 176.992 176.300 0.127 0.000 1.051 141 R CA -0.064 56.080 56.100 0.073 0.000 1.088 141 R CB 0.649 30.976 30.300 0.045 0.000 1.063 141 R HN 0.210 nan 8.270 nan 0.000 0.511 142 S N -0.324 115.409 115.700 0.054 0.000 2.645 142 S HA 0.049 4.516 4.470 -0.006 0.000 0.266 142 S C 1.314 175.919 174.600 0.007 0.000 1.258 142 S CA -0.638 57.586 58.200 0.040 0.000 0.990 142 S CB 1.222 64.431 63.200 0.016 0.000 0.967 142 S HN 0.422 nan 8.310 nan 0.000 0.556 143 V N 1.216 121.128 119.914 -0.004 0.000 2.332 143 V HA -0.184 3.933 4.120 -0.006 0.000 0.248 143 V C 2.281 178.347 176.094 -0.046 0.000 1.055 143 V CA 2.654 64.935 62.300 -0.032 0.000 1.038 143 V CB -1.239 30.578 31.823 -0.011 0.000 0.651 143 V HN 0.955 nan 8.190 nan 0.000 0.450 144 E N 0.207 120.391 120.200 -0.026 0.000 2.085 144 E HA -0.223 4.124 4.350 -0.006 0.000 0.194 144 E C 2.184 178.756 176.600 -0.047 0.000 0.994 144 E CA 1.976 58.359 56.400 -0.028 0.000 0.801 144 E CB -0.260 29.432 29.700 -0.013 0.000 0.743 144 E HN 0.754 nan 8.360 nan 0.000 0.453 145 E N 0.149 120.321 120.200 -0.047 0.000 2.047 145 E HA -0.137 4.209 4.350 -0.006 0.000 0.191 145 E C 2.133 178.672 176.600 -0.102 0.000 0.987 145 E CA 0.774 57.142 56.400 -0.053 0.000 0.799 145 E CB -0.126 29.551 29.700 -0.038 0.000 0.752 145 E HN 0.199 nan 8.360 nan 0.000 0.449 146 L N 0.697 121.818 121.223 -0.170 0.000 2.042 146 L HA -0.201 4.135 4.340 -0.006 0.000 0.210 146 L C 2.590 179.068 176.870 -0.652 0.000 1.076 146 L CA 1.274 55.862 54.840 -0.420 0.000 0.749 146 L CB -0.667 41.135 42.059 -0.429 0.000 0.893 146 L HN 0.185 nan 8.230 nan 0.000 0.432 147 T N -1.227 113.124 114.554 -0.338 0.000 2.720 147 T HA -0.208 4.138 4.350 -0.006 0.000 0.268 147 T C 1.936 176.576 174.700 -0.100 0.000 1.037 147 T CA 1.105 63.100 62.100 -0.175 0.000 1.144 147 T CB -0.147 68.692 68.868 -0.048 0.000 0.864 147 T HN 0.279 nan 8.240 nan 0.000 0.444 148 Q N 0.163 119.919 119.800 -0.073 0.000 2.084 148 Q HA -0.025 4.312 4.340 -0.006 0.000 0.202 148 Q C 2.062 178.072 176.000 0.016 0.000 0.978 148 Q CA 1.155 56.947 55.803 -0.019 0.000 0.844 148 Q CB -0.726 28.006 28.738 -0.010 0.000 0.898 148 Q HN 0.572 nan 8.270 nan 0.000 0.426 149 F N 0.868 120.725 119.950 -0.155 0.000 2.102 149 F HA -0.220 4.304 4.527 -0.006 0.000 0.298 149 F C 1.769 177.622 175.800 0.088 0.000 1.105 149 F CA 1.089 59.034 58.000 -0.092 0.000 1.239 149 F CB -0.343 38.558 39.000 -0.165 0.000 0.991 149 F HN -0.064 nan 8.300 nan 0.000 0.474 150 F N 0.551 120.408 119.950 -0.157 0.000 2.134 150 F HA -0.147 4.376 4.527 -0.006 0.000 0.299 150 F C 2.376 178.060 175.800 -0.193 0.000 1.097 150 F CA 0.913 58.770 58.000 -0.238 0.000 1.264 150 F CB -1.676 37.289 39.000 -0.058 0.000 1.001 150 F HN 0.004 nan 8.300 nan 0.000 0.479 151 L N -0.393 120.870 121.223 0.067 0.000 2.079 151 L HA -0.216 4.121 4.340 -0.006 0.000 0.210 151 L C 2.743 179.608 176.870 -0.008 0.000 1.081 151 L CA 1.338 56.192 54.840 0.023 0.000 0.752 151 L CB -0.626 41.446 42.059 0.022 0.000 0.896 151 L HN 0.080 nan 8.230 nan 0.000 0.433 152 R N 0.631 121.106 120.500 -0.042 0.000 2.083 152 R HA -0.204 4.132 4.340 -0.006 0.000 0.237 152 R C 2.034 178.326 176.300 -0.013 0.000 1.137 152 R CA 1.920 58.002 56.100 -0.029 0.000 0.951 152 R CB -0.158 30.106 30.300 -0.060 0.000 0.851 152 R HN 0.455 nan 8.270 nan 0.000 0.434 153 E N -0.177 119.935 120.200 -0.146 0.000 2.208 153 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 153 E C 2.027 178.589 176.600 -0.064 0.000 0.988 153 E CA 1.025 57.349 56.400 -0.126 0.000 0.828 153 E CB 0.049 29.584 29.700 -0.275 0.000 0.763 153 E HN 0.473 nan 8.360 nan 0.000 0.478 154 I N 0.600 121.138 120.570 -0.053 0.000 2.339 154 I HA -0.198 3.969 4.170 -0.006 0.000 0.245 154 I C 2.287 178.391 176.117 -0.021 0.000 1.096 154 I CA 0.978 62.253 61.300 -0.042 0.000 1.408 154 I CB 0.032 38.008 38.000 -0.040 0.000 1.092 154 I HN -0.003 nan 8.210 nan 0.000 0.423 155 Q N -1.105 118.699 119.800 0.006 0.000 2.349 155 Q HA -0.049 4.287 4.340 -0.006 0.000 0.209 155 Q C 2.017 178.047 176.000 0.050 0.000 0.920 155 Q CA 0.556 56.371 55.803 0.020 0.000 0.901 155 Q CB 0.239 28.993 28.738 0.027 0.000 1.021 155 Q HN 0.541 nan 8.270 nan 0.000 0.519 156 H N -0.301 118.754 119.070 -0.024 0.000 2.379 156 H HA 0.240 4.792 4.556 -0.006 0.000 0.308 156 H C 0.295 175.616 175.328 -0.012 0.000 1.047 156 H CA 1.627 57.667 56.048 -0.013 0.000 1.371 156 H CB 1.148 30.905 29.762 -0.007 0.000 1.449 156 H HN 0.194 nan 8.280 nan 0.000 0.564 157 G N 0.500 109.308 108.800 0.013 0.000 2.333 157 G HA2 0.098 4.054 3.960 -0.006 0.000 0.330 157 G HA3 0.098 4.054 3.960 -0.006 0.000 0.330 157 G C -1.396 173.562 174.900 0.096 0.000 1.465 157 G CA -0.353 44.721 45.100 -0.042 0.000 0.996 157 G HN 0.222 nan 8.290 nan 0.000 0.655 158 I N 1.996 122.597 120.570 0.052 0.000 2.371 158 I HA 0.340 4.506 4.170 -0.006 0.000 0.290 158 I C 1.109 177.301 176.117 0.124 0.000 1.028 158 I CA 0.197 61.550 61.300 0.088 0.000 1.345 158 I CB 0.878 38.918 38.000 0.067 0.000 1.407 158 I HN 0.962 nan 8.210 nan 0.000 0.501 159 E N 3.531 123.834 120.200 0.172 0.000 3.333 159 E HA -0.322 4.025 4.350 -0.006 0.000 0.342 159 E C 0.043 176.743 176.600 0.167 0.000 1.501 159 E CA 1.709 58.212 56.400 0.171 0.000 1.770 159 E CB -0.506 29.285 29.700 0.152 0.000 1.817 159 E HN 0.936 nan 8.360 nan 0.000 0.485 160 D N 0.291 120.765 120.400 0.124 0.000 2.427 160 D HA 0.034 4.671 4.640 -0.006 0.000 0.224 160 D C 1.038 177.371 176.300 0.055 0.000 1.157 160 D CA 0.973 55.036 54.000 0.106 0.000 0.828 160 D CB -0.110 40.743 40.800 0.089 0.000 0.974 160 D HN 0.416 nan 8.370 nan 0.000 0.498 161 T N -4.516 110.063 114.554 0.041 0.000 3.057 161 T HA 0.298 4.644 4.350 -0.006 0.000 0.254 161 T C 1.861 176.545 174.700 -0.026 0.000 1.094 161 T CA 0.640 62.748 62.100 0.014 0.000 1.088 161 T CB -0.147 68.736 68.868 0.025 0.000 0.934 161 T HN 0.287 nan 8.240 nan 0.000 0.497 162 G N 1.647 110.403 108.800 -0.072 0.000 2.189 162 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.267 162 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.267 162 G C 0.105 174.957 174.900 -0.080 0.000 0.975 162 G CA 0.314 45.336 45.100 -0.129 0.000 0.644 162 G HN 0.685 nan 8.290 nan 0.000 0.537 163 I N 1.270 121.816 120.570 -0.039 0.000 2.533 163 I HA 0.254 4.421 4.170 -0.006 0.000 0.284 163 I C 1.051 177.152 176.117 -0.027 0.000 1.109 163 I CA -0.124 61.162 61.300 -0.024 0.000 1.412 163 I CB 0.540 38.538 38.000 -0.003 0.000 1.396 163 I HN 0.063 nan 8.210 nan 0.000 0.543 164 R N 5.245 125.725 120.500 -0.034 0.000 2.346 164 R HA 0.623 4.959 4.340 -0.006 0.000 0.311 164 R C -0.234 176.042 176.300 -0.040 0.000 0.983 164 R CA -0.789 55.288 56.100 -0.038 0.000 0.880 164 R CB 1.557 31.831 30.300 -0.044 0.000 1.100 164 R HN 0.720 nan 8.270 nan 0.000 0.453 165 A N 1.460 124.251 122.820 -0.048 0.000 2.498 165 A HA 0.293 4.610 4.320 -0.006 0.000 0.239 165 A C 1.060 178.598 177.584 -0.076 0.000 1.068 165 A CA 0.157 52.157 52.037 -0.063 0.000 0.766 165 A CB 0.309 19.260 19.000 -0.082 0.000 1.003 165 A HN 0.957 nan 8.150 nan 0.000 0.497 166 G N 0.790 109.539 108.800 -0.085 0.000 3.324 166 G HA2 0.457 4.414 3.960 -0.006 0.000 0.251 166 G HA3 0.457 4.414 3.960 -0.006 0.000 0.251 166 G C 0.009 174.820 174.900 -0.147 0.000 1.072 166 G CA 0.286 45.322 45.100 -0.106 0.000 0.787 166 G HN 0.721 nan 8.290 nan 0.000 0.537 167 I N -0.280 120.203 120.570 -0.145 0.000 2.984 167 I HA 0.488 4.655 4.170 -0.006 0.000 0.303 167 I C -1.719 174.299 176.117 -0.165 0.000 1.381 167 I CA -1.327 59.868 61.300 -0.175 0.000 0.988 167 I CB 2.738 40.651 38.000 -0.145 0.000 1.307 167 I HN -0.147 nan 8.210 nan 0.000 0.460 168 I N 4.913 125.376 120.570 -0.178 0.000 2.382 168 I HA 0.383 4.550 4.170 -0.006 0.000 0.286 168 I C -0.789 175.243 176.117 -0.141 0.000 1.002 168 I CA -0.634 60.536 61.300 -0.217 0.000 1.135 168 I CB 1.610 39.457 38.000 -0.255 0.000 1.288 168 I HN 0.303 nan 8.210 nan 0.000 0.448 169 K N 7.129 127.454 120.400 -0.125 0.000 2.185 169 K HA 0.731 5.048 4.320 -0.006 0.000 0.269 169 K C -0.901 175.729 176.600 0.050 0.000 0.987 169 K CA -0.485 55.799 56.287 -0.006 0.000 0.865 169 K CB 1.355 33.858 32.500 0.004 0.000 1.090 169 K HN 0.474 nan 8.250 nan 0.000 0.450 170 V N -0.250 119.763 119.914 0.166 0.000 3.167 170 V HA 1.013 5.130 4.120 -0.006 0.000 0.310 170 V C -1.206 175.074 176.094 0.311 0.000 1.207 170 V CA -0.800 61.635 62.300 0.226 0.000 1.059 170 V CB 1.524 33.487 31.823 0.234 0.000 1.079 170 V HN 0.902 nan 8.190 nan 0.000 0.446 171 A N 0.983 123.977 122.820 0.290 0.000 2.547 171 A HA 0.951 5.268 4.320 -0.006 0.000 0.297 171 A C -0.390 177.330 177.584 0.227 0.000 1.056 171 A CA 0.018 52.257 52.037 0.336 0.000 0.688 171 A CB 1.714 20.930 19.000 0.361 0.000 1.282 171 A HN 2.108 nan 8.150 nan 0.000 0.400 172 T N -1.361 113.329 114.554 0.227 0.000 2.916 172 T HA 0.775 5.122 4.350 -0.006 0.000 0.292 172 T C -0.239 174.529 174.700 0.114 0.000 1.055 172 T CA -0.038 62.130 62.100 0.114 0.000 1.009 172 T CB 1.688 70.586 68.868 0.049 0.000 1.118 172 T HN 1.574 nan 8.240 nan 0.000 0.497 173 T N -1.100 113.428 114.554 -0.044 0.000 3.410 173 T HA 0.677 5.023 4.350 -0.006 0.000 0.328 173 T C 0.779 175.421 174.700 -0.097 0.000 1.567 173 T CA 0.053 62.083 62.100 -0.116 0.000 1.626 173 T CB -0.304 68.333 68.868 -0.385 0.000 0.939 173 T HN 1.971 nan 8.240 nan 0.000 0.656 174 G N 2.007 110.771 108.800 -0.059 0.000 2.512 174 G HA2 -0.127 3.830 3.960 -0.006 0.000 0.210 174 G HA3 -0.127 3.830 3.960 -0.006 0.000 0.210 174 G C -0.522 174.347 174.900 -0.052 0.000 1.295 174 G CA -0.581 44.481 45.100 -0.064 0.000 0.934 174 G HN 0.816 nan 8.290 nan 0.000 0.554 175 K N 0.849 121.218 120.400 -0.051 0.000 2.489 175 K HA 0.487 4.804 4.320 -0.006 0.000 0.278 175 K C 0.928 177.508 176.600 -0.034 0.000 1.000 175 K CA 0.379 56.640 56.287 -0.043 0.000 1.012 175 K CB 0.201 32.678 32.500 -0.039 0.000 0.903 175 K HN 1.566 nan 8.250 nan 0.000 0.485 176 A N 3.674 126.475 122.820 -0.032 0.000 2.511 176 A HA 0.075 4.392 4.320 -0.006 0.000 0.242 176 A C 0.376 177.958 177.584 -0.003 0.000 1.069 176 A CA 0.193 52.218 52.037 -0.020 0.000 0.763 176 A CB -0.163 18.814 19.000 -0.038 0.000 1.001 176 A HN 0.886 nan 8.150 nan 0.000 0.498 177 T N 0.982 115.549 114.554 0.022 0.000 2.802 177 T HA 0.296 4.643 4.350 -0.006 0.000 0.305 177 T C -1.739 172.996 174.700 0.059 0.000 1.053 177 T CA -0.858 61.271 62.100 0.049 0.000 1.058 177 T CB 0.323 69.246 68.868 0.092 0.000 0.988 177 T HN 0.373 nan 8.240 nan 0.000 0.539 178 P HA -0.077 nan 4.420 nan 0.000 0.216 178 P C 1.170 178.540 177.300 0.117 0.000 1.150 178 P CA 0.756 63.900 63.100 0.074 0.000 0.843 178 P CB -0.129 31.617 31.700 0.077 0.000 0.787 179 F N 0.479 120.443 119.950 0.024 0.000 2.146 179 F HA -0.153 4.369 4.527 -0.007 0.000 0.298 179 F C 2.161 177.998 175.800 0.060 0.000 1.096 179 F CA 1.554 59.577 58.000 0.039 0.000 1.275 179 F CB -0.865 38.160 39.000 0.042 0.000 1.008 179 F HN -0.116 nan 8.300 nan 0.000 0.480 180 Q N 0.163 119.945 119.800 -0.030 0.000 2.124 180 Q HA -0.216 4.120 4.340 -0.006 0.000 0.202 180 Q C 2.102 178.032 176.000 -0.118 0.000 0.977 180 Q CA 1.935 57.679 55.803 -0.098 0.000 0.850 180 Q CB -0.296 28.455 28.738 0.022 0.000 0.901 180 Q HN 0.553 nan 8.270 nan 0.000 0.429 181 E N 0.536 120.689 120.200 -0.077 0.000 2.070 181 E HA -0.226 4.121 4.350 -0.006 0.000 0.197 181 E C 2.046 178.596 176.600 -0.083 0.000 1.004 181 E CA 1.140 57.497 56.400 -0.072 0.000 0.805 181 E CB -0.221 29.456 29.700 -0.039 0.000 0.744 181 E HN 0.374 nan 8.360 nan 0.000 0.451 182 L N 0.582 121.728 121.223 -0.129 0.000 2.017 182 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 182 L C 2.584 179.367 176.870 -0.145 0.000 1.073 182 L CA 0.809 55.567 54.840 -0.137 0.000 0.745 182 L CB -0.655 41.310 42.059 -0.157 0.000 0.894 182 L HN 0.053 nan 8.230 nan 0.000 0.432 183 V N 0.033 119.782 119.914 -0.275 0.000 2.287 183 V HA -0.292 3.824 4.120 -0.006 0.000 0.248 183 V C 2.455 178.645 176.094 0.160 0.000 1.053 183 V CA 1.653 63.917 62.300 -0.060 0.000 1.027 183 V CB -0.423 31.326 31.823 -0.123 0.000 0.646 183 V HN 0.255 nan 8.190 nan 0.000 0.447 184 L N -0.461 120.813 121.223 0.085 0.000 2.093 184 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 184 L C 2.368 179.394 176.870 0.260 0.000 1.085 184 L CA 1.815 56.768 54.840 0.188 0.000 0.755 184 L CB -0.733 41.272 42.059 -0.090 0.000 0.904 184 L HN 0.265 nan 8.230 nan 0.000 0.435 185 K N -0.837 119.642 120.400 0.131 0.000 2.057 185 K HA -0.084 4.232 4.320 -0.006 0.000 0.206 185 K C 2.188 178.885 176.600 0.163 0.000 1.050 185 K CA 1.244 57.613 56.287 0.137 0.000 0.935 185 K CB -0.348 32.189 32.500 0.062 0.000 0.715 185 K HN 0.301 nan 8.250 nan 0.000 0.439 186 A N 1.660 124.575 122.820 0.158 0.000 1.902 186 A HA -0.129 4.188 4.320 -0.006 0.000 0.217 186 A C 2.399 180.205 177.584 0.369 0.000 1.181 186 A CA 1.848 53.990 52.037 0.175 0.000 0.623 186 A CB -0.743 18.266 19.000 0.015 0.000 0.818 186 A HN 0.328 nan 8.150 nan 0.000 0.443 187 A N -0.051 123.046 122.820 0.462 0.000 1.908 187 A HA 0.106 4.422 4.320 -0.006 0.000 0.218 187 A C 2.523 180.210 177.584 0.173 0.000 1.181 187 A CA 2.277 54.496 52.037 0.304 0.000 0.627 187 A CB -1.080 18.046 19.000 0.210 0.000 0.818 187 A HN 1.096 nan 8.150 nan 0.000 0.445 188 A N -0.264 122.684 122.820 0.212 0.000 1.883 188 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 188 A C 2.261 179.902 177.584 0.095 0.000 1.186 188 A CA 1.676 53.796 52.037 0.138 0.000 0.624 188 A CB -0.481 18.668 19.000 0.249 0.000 0.822 188 A HN 0.565 nan 8.150 nan 0.000 0.444 189 R N -0.643 119.927 120.500 0.116 0.000 2.073 189 R HA -0.060 4.276 4.340 -0.006 0.000 0.234 189 R C 2.510 178.853 176.300 0.073 0.000 1.134 189 R CA 1.233 57.382 56.100 0.082 0.000 0.952 189 R CB -0.484 29.860 30.300 0.074 0.000 0.850 189 R HN 0.511 nan 8.270 nan 0.000 0.433 190 A N 0.309 123.198 122.820 0.115 0.000 1.933 190 A HA -0.196 4.120 4.320 -0.006 0.000 0.218 190 A C 2.189 179.793 177.584 0.033 0.000 1.175 190 A CA 1.874 53.971 52.037 0.099 0.000 0.628 190 A CB -0.635 18.487 19.000 0.203 0.000 0.814 190 A HN 0.321 nan 8.150 nan 0.000 0.444 191 S N -0.408 115.297 115.700 0.008 0.000 2.348 191 S HA -0.118 4.349 4.470 -0.006 0.000 0.221 191 S C 1.958 176.535 174.600 -0.037 0.000 1.033 191 S CA 1.484 59.655 58.200 -0.048 0.000 1.010 191 S CB -0.516 62.630 63.200 -0.090 0.000 0.891 191 S HN 0.489 nan 8.310 nan 0.000 0.442 192 L N 1.086 122.301 121.223 -0.013 0.000 2.042 192 L HA -0.134 4.202 4.340 -0.006 0.000 0.210 192 L C 2.887 179.751 176.870 -0.009 0.000 1.076 192 L CA 1.407 56.241 54.840 -0.010 0.000 0.749 192 L CB -0.636 41.428 42.059 0.008 0.000 0.893 192 L HN 0.439 nan 8.230 nan 0.000 0.432 193 A N -0.669 122.150 122.820 -0.000 0.000 2.015 193 A HA -0.146 4.170 4.320 -0.006 0.000 0.219 193 A C 2.230 179.806 177.584 -0.012 0.000 1.163 193 A CA 2.020 54.057 52.037 -0.001 0.000 0.646 193 A CB -0.520 18.486 19.000 0.009 0.000 0.806 193 A HN 0.537 nan 8.150 nan 0.000 0.448 194 T N -6.672 107.868 114.554 -0.023 0.000 2.958 194 T HA 0.432 4.778 4.350 -0.006 0.000 0.256 194 T C 1.476 176.144 174.700 -0.054 0.000 0.983 194 T CA 1.053 63.132 62.100 -0.035 0.000 0.924 194 T CB 0.368 69.213 68.868 -0.037 0.000 1.136 194 T HN 1.630 nan 8.240 nan 0.000 0.506 195 G N 1.310 110.072 108.800 -0.063 0.000 2.179 195 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.260 195 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.260 195 G C 0.162 174.987 174.900 -0.125 0.000 0.977 195 G CA 0.089 45.139 45.100 -0.083 0.000 0.641 195 G HN 0.741 nan 8.290 nan 0.000 0.533 196 V N 3.752 123.587 119.914 -0.131 0.000 2.655 196 V HA 0.354 4.471 4.120 -0.006 0.000 0.300 196 V C -0.677 175.269 176.094 -0.247 0.000 1.044 196 V CA -0.536 61.653 62.300 -0.185 0.000 1.095 196 V CB 1.211 32.946 31.823 -0.148 0.000 0.952 196 V HN 0.310 nan 8.190 nan 0.000 0.485 197 P HA 0.274 nan 4.420 nan 0.000 0.276 197 P C -0.983 176.117 177.300 -0.333 0.000 1.261 197 P CA -0.221 62.579 63.100 -0.500 0.000 0.800 197 P CB 1.182 32.132 31.700 -1.249 0.000 1.066 198 V N 0.370 120.157 119.914 -0.210 0.000 2.513 198 V HA 0.542 4.659 4.120 -0.006 0.000 0.299 198 V C 0.462 176.607 176.094 0.085 0.000 1.035 198 V CA -0.185 62.038 62.300 -0.128 0.000 0.889 198 V CB 1.595 33.231 31.823 -0.313 0.000 0.988 198 V HN 0.674 nan 8.190 nan 0.000 0.440 199 T N 2.527 117.152 114.554 0.118 0.000 2.900 199 T HA 0.710 5.057 4.350 -0.006 0.000 0.295 199 T C -0.510 174.299 174.700 0.182 0.000 1.044 199 T CA -0.170 62.053 62.100 0.204 0.000 0.995 199 T CB 1.680 70.693 68.868 0.243 0.000 1.072 199 T HN 1.039 nan 8.240 nan 0.000 0.473 200 T N 0.961 115.630 114.554 0.191 0.000 2.893 200 T HA 0.556 4.903 4.350 -0.006 0.000 0.291 200 T C -0.783 174.017 174.700 0.166 0.000 1.028 200 T CA -0.729 61.506 62.100 0.225 0.000 0.995 200 T CB 1.276 70.293 68.868 0.249 0.000 1.051 200 T HN 0.750 nan 8.240 nan 0.000 0.470 201 H N 1.460 120.643 119.070 0.189 0.000 2.527 201 H HA 0.596 5.148 4.556 -0.006 0.000 0.321 201 H C 0.255 175.697 175.328 0.189 0.000 1.087 201 H CA 0.014 56.181 56.048 0.199 0.000 1.337 201 H CB 0.938 31.027 29.762 0.544 0.000 1.440 201 H HN 0.999 nan 8.280 nan 0.000 0.490 202 T N 1.437 115.914 114.554 -0.129 0.000 2.924 202 T HA 0.367 4.714 4.350 -0.006 0.000 0.291 202 T C -0.368 174.268 174.700 -0.107 0.000 1.045 202 T CA -1.224 60.869 62.100 -0.013 0.000 1.015 202 T CB 1.421 70.308 68.868 0.032 0.000 1.103 202 T HN 0.518 nan 8.240 nan 0.000 0.496 203 S N 1.561 117.256 115.700 -0.009 0.000 3.072 203 S HA 0.422 4.889 4.470 -0.006 0.000 0.306 203 S C 1.627 176.189 174.600 -0.063 0.000 1.207 203 S CA -0.383 57.793 58.200 -0.041 0.000 1.008 203 S CB -0.141 63.031 63.200 -0.046 0.000 1.390 203 S HN 0.905 nan 8.310 nan 0.000 0.523 204 A N 3.205 126.002 122.820 -0.038 0.000 1.978 204 A HA -0.125 4.192 4.320 -0.006 0.000 0.220 204 A C 2.343 179.843 177.584 -0.139 0.000 1.170 204 A CA 1.836 53.862 52.037 -0.017 0.000 0.636 204 A CB -0.807 18.241 19.000 0.080 0.000 0.810 204 A HN 0.799 nan 8.150 nan 0.000 0.448 205 S N -0.599 115.040 115.700 -0.102 0.000 2.442 205 S HA -0.182 4.285 4.470 -0.006 0.000 0.236 205 S C 1.552 176.050 174.600 -0.170 0.000 1.007 205 S CA 1.338 59.468 58.200 -0.116 0.000 0.965 205 S CB -0.393 62.767 63.200 -0.067 0.000 0.773 205 S HN 0.711 nan 8.310 nan 0.000 0.504 206 Q N 0.336 120.029 119.800 -0.180 0.000 2.319 206 Q HA 0.312 4.648 4.340 -0.006 0.000 0.202 206 Q C -0.303 175.532 176.000 -0.275 0.000 0.896 206 Q CA -0.289 55.405 55.803 -0.182 0.000 0.942 206 Q CB 0.115 28.780 28.738 -0.122 0.000 1.083 206 Q HN 0.502 nan 8.270 nan 0.000 0.510 207 R N 0.703 120.913 120.500 -0.484 0.000 3.525 207 R HA -0.185 4.151 4.340 -0.006 0.000 0.276 207 R C -0.360 175.735 176.300 -0.343 0.000 1.116 207 R CA 0.456 56.026 56.100 -0.883 0.000 0.745 207 R CB -1.611 28.196 30.300 -0.821 0.000 1.185 207 R HN 0.302 nan 8.270 nan 0.000 0.454 208 D N -0.064 120.244 120.400 -0.154 0.000 2.182 208 D HA -0.119 4.517 4.640 -0.006 0.000 0.201 208 D C 2.054 178.368 176.300 0.023 0.000 0.986 208 D CA 1.723 55.698 54.000 -0.041 0.000 0.847 208 D CB -0.326 40.469 40.800 -0.007 0.000 0.942 208 D HN 0.611 nan 8.370 nan 0.000 0.467 209 G N 0.765 109.661 108.800 0.160 0.000 2.507 209 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.221 209 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.221 209 G C 1.514 176.414 174.900 -0.000 0.000 1.119 209 G CA 0.890 46.053 45.100 0.105 0.000 0.751 209 G HN 0.328 nan 8.290 nan 0.000 0.574 210 E N -0.432 119.828 120.200 0.100 0.000 2.031 210 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 210 E C 2.463 179.034 176.600 -0.048 0.000 0.994 210 E CA 1.111 57.521 56.400 0.017 0.000 0.800 210 E CB -0.200 29.538 29.700 0.062 0.000 0.752 210 E HN 0.591 nan 8.360 nan 0.000 0.447 211 Q N 0.780 120.546 119.800 -0.056 0.000 2.084 211 Q HA -0.243 4.094 4.340 -0.006 0.000 0.202 211 Q C 2.166 178.069 176.000 -0.162 0.000 0.978 211 Q CA 1.421 57.172 55.803 -0.087 0.000 0.844 211 Q CB 0.086 28.777 28.738 -0.078 0.000 0.898 211 Q HN 0.323 nan 8.270 nan 0.000 0.426 212 Q N -0.026 119.655 119.800 -0.199 0.000 2.045 212 Q HA -0.223 4.113 4.340 -0.006 0.000 0.206 212 Q C 2.157 177.866 176.000 -0.485 0.000 0.991 212 Q CA 1.604 57.163 55.803 -0.406 0.000 0.851 212 Q CB -0.343 28.253 28.738 -0.236 0.000 0.911 212 Q HN 0.493 nan 8.270 nan 0.000 0.418 213 A N 1.355 124.044 122.820 -0.218 0.000 1.892 213 A HA -0.258 4.059 4.320 -0.006 0.000 0.218 213 A C 2.368 179.988 177.584 0.060 0.000 1.188 213 A CA 2.053 54.055 52.037 -0.059 0.000 0.631 213 A CB -1.106 17.698 19.000 -0.327 0.000 0.822 213 A HN 0.453 nan 8.150 nan 0.000 0.447 214 A N -0.204 122.600 122.820 -0.026 0.000 1.892 214 A HA -0.132 4.185 4.320 -0.006 0.000 0.218 214 A C 2.053 179.631 177.584 -0.011 0.000 1.188 214 A CA 1.836 53.874 52.037 0.002 0.000 0.631 214 A CB -0.548 18.439 19.000 -0.021 0.000 0.822 214 A HN 0.449 nan 8.150 nan 0.000 0.447 215 I N -1.232 119.268 120.570 -0.117 0.000 2.202 215 I HA -0.181 3.986 4.170 -0.006 0.000 0.242 215 I C 2.353 178.463 176.117 -0.012 0.000 1.091 215 I CA 1.288 62.513 61.300 -0.126 0.000 1.368 215 I CB -1.703 36.142 38.000 -0.258 0.000 1.058 215 I HN 0.270 nan 8.210 nan 0.000 0.410 216 F N 1.599 121.599 119.950 0.085 0.000 2.095 216 F HA -0.177 4.348 4.527 -0.004 0.000 0.298 216 F C 2.638 178.497 175.800 0.100 0.000 1.104 216 F CA 1.155 59.219 58.000 0.107 0.000 1.232 216 F CB -1.153 37.947 39.000 0.167 0.000 0.987 216 F HN 0.204 nan 8.300 nan 0.000 0.475 217 E N -0.198 120.182 120.200 0.301 0.000 2.150 217 E HA -0.160 4.186 4.350 -0.006 0.000 0.193 217 E C 2.285 178.961 176.600 0.126 0.000 0.985 217 E CA 1.323 57.841 56.400 0.196 0.000 0.814 217 E CB -0.261 29.549 29.700 0.184 0.000 0.752 217 E HN 0.392 nan 8.360 nan 0.000 0.466 218 S N 0.811 116.574 115.700 0.105 0.000 2.442 218 S HA -0.120 4.347 4.470 -0.006 0.000 0.236 218 S C 1.548 176.193 174.600 0.075 0.000 1.007 218 S CA 0.795 59.037 58.200 0.071 0.000 0.965 218 S CB 0.023 63.250 63.200 0.046 0.000 0.773 218 S HN 0.137 nan 8.310 nan 0.000 0.504 219 E N 0.637 120.900 120.200 0.105 0.000 2.474 219 E HA 0.217 4.564 4.350 -0.006 0.000 0.195 219 E C 1.278 177.929 176.600 0.085 0.000 1.039 219 E CA 0.514 56.973 56.400 0.098 0.000 0.881 219 E CB 0.155 29.933 29.700 0.130 0.000 0.970 219 E HN 0.714 nan 8.360 nan 0.000 0.486 220 G N 2.002 110.854 108.800 0.087 0.000 2.137 220 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.237 220 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.237 220 G C -0.002 174.930 174.900 0.053 0.000 1.002 220 G CA 0.322 45.459 45.100 0.062 0.000 0.702 220 G HN 0.228 nan 8.290 nan 0.000 0.515 221 L N 1.633 122.904 121.223 0.080 0.000 2.367 221 L HA 0.696 5.033 4.340 -0.006 0.000 0.275 221 L C 0.949 177.826 176.870 0.011 0.000 1.129 221 L CA 0.223 55.086 54.840 0.040 0.000 0.839 221 L CB 1.379 43.464 42.059 0.043 0.000 1.133 221 L HN 0.290 nan 8.230 nan 0.000 0.453 222 S N 5.781 121.457 115.700 -0.041 0.000 2.531 222 S HA 0.262 4.728 4.470 -0.006 0.000 0.279 222 S C -1.569 172.928 174.600 -0.172 0.000 1.305 222 S CA -0.950 57.199 58.200 -0.086 0.000 1.058 222 S CB 0.732 63.886 63.200 -0.076 0.000 0.899 222 S HN 0.628 nan 8.310 nan 0.000 0.493 223 P HA -0.117 nan 4.420 nan 0.000 0.218 223 P C 1.445 178.481 177.300 -0.441 0.000 1.146 223 P CA 1.185 63.804 63.100 -0.802 0.000 0.813 223 P CB -0.079 30.886 31.700 -1.226 0.000 0.778 224 S N -1.337 114.228 115.700 -0.224 0.000 2.507 224 S HA -0.068 4.398 4.470 -0.006 0.000 0.235 224 S C 1.679 176.298 174.600 0.032 0.000 0.988 224 S CA 0.634 58.789 58.200 -0.075 0.000 0.944 224 S CB -0.678 62.492 63.200 -0.050 0.000 0.762 224 S HN 0.055 nan 8.310 nan 0.000 0.526 225 R N 0.701 121.189 120.500 -0.021 0.000 2.317 225 R HA 0.364 4.701 4.340 -0.006 0.000 0.208 225 R C -0.466 175.882 176.300 0.081 0.000 0.914 225 R CA 0.094 56.187 56.100 -0.013 0.000 1.060 225 R CB 0.112 30.350 30.300 -0.104 0.000 1.015 225 R HN 0.353 nan 8.270 nan 0.000 0.498 226 V N 0.560 120.573 119.914 0.165 0.000 2.588 226 V HA 0.224 4.340 4.120 -0.006 0.000 0.304 226 V C -0.447 175.811 176.094 0.273 0.000 1.042 226 V CA -1.215 61.207 62.300 0.202 0.000 0.877 226 V CB 2.461 34.383 31.823 0.165 0.000 0.996 226 V HN 0.117 nan 8.190 nan 0.000 0.425 227 C N 6.970 126.400 119.300 0.216 0.000 2.298 227 C HA 0.642 5.098 4.460 -0.006 0.000 0.323 227 C C 0.130 175.160 174.990 0.065 0.000 1.284 227 C CA -0.604 58.400 59.018 -0.023 0.000 1.577 227 C CB -0.740 26.812 27.740 -0.312 0.000 2.249 227 C HN 0.797 nan 8.230 nan 0.000 0.497 228 I N 6.851 127.438 120.570 0.030 0.000 2.347 228 I HA 0.330 4.496 4.170 -0.006 0.000 0.294 228 I C 1.289 177.379 176.117 -0.044 0.000 1.090 228 I CA 0.590 61.894 61.300 0.006 0.000 1.314 228 I CB 0.395 38.350 38.000 -0.074 0.000 1.423 228 I HN 0.849 nan 8.210 nan 0.000 0.503 229 G N 3.399 112.161 108.800 -0.063 0.000 2.547 229 G HA2 0.257 4.214 3.960 -0.006 0.000 0.291 229 G HA3 0.257 4.214 3.960 -0.006 0.000 0.291 229 G C 0.240 174.990 174.900 -0.250 0.000 1.211 229 G CA -0.286 44.692 45.100 -0.204 0.000 0.950 229 G HN 0.796 nan 8.290 nan 0.000 0.504 230 H N -0.971 118.035 119.070 -0.106 0.000 2.822 230 H HA -0.156 4.397 4.556 -0.006 0.000 0.295 230 H C 1.866 177.161 175.328 -0.056 0.000 1.151 230 H CA 0.551 56.520 56.048 -0.132 0.000 1.151 230 H CB -1.814 27.815 29.762 -0.222 0.000 1.343 230 H HN 0.335 nan 8.280 nan 0.000 0.382 231 S N 0.128 115.859 115.700 0.053 0.000 2.481 231 S HA -0.085 4.382 4.470 -0.006 0.000 0.231 231 S C 1.698 176.337 174.600 0.064 0.000 0.996 231 S CA 0.870 59.106 58.200 0.060 0.000 0.942 231 S CB 0.107 63.290 63.200 -0.028 0.000 0.768 231 S HN 0.683 nan 8.310 nan 0.000 0.520 232 D N 0.816 121.249 120.400 0.056 0.000 2.363 232 D HA -0.051 4.585 4.640 -0.006 0.000 0.226 232 D C 0.410 176.747 176.300 0.062 0.000 1.020 232 D CA 0.341 54.378 54.000 0.061 0.000 0.892 232 D CB -0.289 40.551 40.800 0.067 0.000 0.900 232 D HN 0.123 nan 8.370 nan 0.000 0.531 233 D N 0.016 120.449 120.400 0.055 0.000 2.363 233 D HA -0.013 4.624 4.640 -0.006 0.000 0.220 233 D C 0.324 176.648 176.300 0.041 0.000 0.994 233 D CA 0.693 54.712 54.000 0.033 0.000 0.890 233 D CB 0.318 41.117 40.800 -0.002 0.000 0.906 233 D HN 0.206 nan 8.370 nan 0.000 0.530 234 T N -0.887 113.706 114.554 0.065 0.000 2.907 234 T HA 0.196 4.542 4.350 -0.006 0.000 0.292 234 T C -0.470 174.273 174.700 0.072 0.000 1.043 234 T CA -0.787 61.352 62.100 0.065 0.000 1.003 234 T CB 1.543 70.463 68.868 0.088 0.000 1.084 234 T HN -0.302 nan 8.240 nan 0.000 0.483 235 D N 1.801 122.236 120.400 0.059 0.000 2.368 235 D HA 0.107 4.743 4.640 -0.006 0.000 0.218 235 D C -0.175 176.164 176.300 0.065 0.000 1.112 235 D CA -0.062 53.972 54.000 0.057 0.000 0.834 235 D CB 0.347 41.172 40.800 0.042 0.000 0.953 235 D HN 0.512 nan 8.370 nan 0.000 0.505 236 D N 1.334 121.788 120.400 0.090 0.000 2.416 236 D HA 0.023 4.659 4.640 -0.006 0.000 0.240 236 D C 1.386 177.760 176.300 0.123 0.000 1.250 236 D CA -0.093 53.972 54.000 0.108 0.000 0.967 236 D CB 0.263 41.134 40.800 0.118 0.000 1.059 236 D HN 0.113 nan 8.370 nan 0.000 0.512 237 L N 2.020 123.287 121.223 0.073 0.000 2.291 237 L HA -0.113 4.223 4.340 -0.006 0.000 0.214 237 L C 2.332 179.224 176.870 0.037 0.000 1.120 237 L CA 0.305 55.172 54.840 0.044 0.000 0.799 237 L CB -0.128 41.957 42.059 0.043 0.000 0.925 237 L HN 0.255 nan 8.230 nan 0.000 0.446 238 S N -0.680 115.058 115.700 0.063 0.000 2.356 238 S HA -0.242 4.225 4.470 -0.006 0.000 0.223 238 S C 1.863 176.507 174.600 0.074 0.000 1.032 238 S CA 1.421 59.658 58.200 0.061 0.000 1.005 238 S CB -0.371 62.868 63.200 0.066 0.000 0.867 238 S HN 0.466 nan 8.310 nan 0.000 0.449 239 Y N 2.381 122.665 120.300 -0.027 0.000 2.097 239 Y HA -0.119 4.429 4.550 -0.004 0.000 0.282 239 Y C 1.846 177.709 175.900 -0.062 0.000 1.152 239 Y CA 1.350 59.425 58.100 -0.042 0.000 1.136 239 Y CB -0.678 37.758 38.460 -0.039 0.000 0.975 239 Y HN 0.156 nan 8.280 nan 0.000 0.498 240 L N -0.327 120.726 121.223 -0.284 0.000 2.027 240 L HA -0.183 4.153 4.340 -0.006 0.000 0.206 240 L C 2.619 179.283 176.870 -0.343 0.000 1.074 240 L CA 1.944 56.542 54.840 -0.403 0.000 0.745 240 L CB -1.253 40.677 42.059 -0.214 0.000 0.898 240 L HN 0.383 nan 8.230 nan 0.000 0.433 241 T N -2.900 111.511 114.554 -0.239 0.000 2.867 241 T HA -0.089 4.257 4.350 -0.006 0.000 0.268 241 T C 1.944 176.477 174.700 -0.278 0.000 1.057 241 T CA 0.949 62.857 62.100 -0.319 0.000 1.136 241 T CB -0.848 67.978 68.868 -0.069 0.000 0.874 241 T HN 0.383 nan 8.240 nan 0.000 0.466 242 G N 1.990 110.695 108.800 -0.159 0.000 2.459 242 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.217 242 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.217 242 G C 1.519 176.353 174.900 -0.109 0.000 1.183 242 G CA 0.929 45.975 45.100 -0.089 0.000 0.776 242 G HN 0.527 nan 8.290 nan 0.000 0.552 243 L N 0.714 121.816 121.223 -0.201 0.000 2.012 243 L HA -0.093 4.243 4.340 -0.006 0.000 0.210 243 L C 3.452 180.289 176.870 -0.055 0.000 1.073 243 L CA 1.201 55.956 54.840 -0.142 0.000 0.748 243 L CB -0.559 41.305 42.059 -0.325 0.000 0.891 243 L HN 0.309 nan 8.230 nan 0.000 0.431 244 A N 0.073 122.723 122.820 -0.283 0.000 1.902 244 A HA -0.183 4.134 4.320 -0.006 0.000 0.217 244 A C 2.533 179.963 177.584 -0.257 0.000 1.181 244 A CA 1.782 53.584 52.037 -0.391 0.000 0.623 244 A CB -0.764 17.688 19.000 -0.913 0.000 0.818 244 A HN 0.417 nan 8.150 nan 0.000 0.443 245 A N -0.233 122.438 122.820 -0.248 0.000 1.978 245 A HA -0.166 4.151 4.320 -0.006 0.000 0.220 245 A C 2.143 179.774 177.584 0.077 0.000 1.170 245 A CA 1.547 53.631 52.037 0.079 0.000 0.636 245 A CB -0.412 18.650 19.000 0.103 0.000 0.810 245 A HN 0.556 nan 8.150 nan 0.000 0.448 246 R N -1.574 118.966 120.500 0.066 0.000 2.323 246 R HA 0.187 4.523 4.340 -0.006 0.000 0.198 246 R C 1.307 177.592 176.300 -0.025 0.000 0.988 246 R CA 0.572 56.725 56.100 0.088 0.000 1.041 246 R CB -0.093 30.343 30.300 0.227 0.000 0.926 246 R HN 0.706 nan 8.270 nan 0.000 0.476 247 G N -0.556 108.227 108.800 -0.029 0.000 2.176 247 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.232 247 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.232 247 G C -0.191 174.597 174.900 -0.188 0.000 0.986 247 G CA -0.464 44.573 45.100 -0.104 0.000 0.643 247 G HN 0.235 nan 8.290 nan 0.000 0.522 248 Y N -0.186 120.091 120.300 -0.040 0.000 2.457 248 Y HA 0.493 5.040 4.550 -0.005 0.000 0.341 248 Y C 1.204 177.047 175.900 -0.095 0.000 1.240 248 Y CA -0.386 57.684 58.100 -0.050 0.000 1.437 248 Y CB 0.430 38.857 38.460 -0.055 0.000 1.328 248 Y HN 0.119 nan 8.280 nan 0.000 0.588 249 L N 2.503 123.749 121.223 0.038 0.000 2.349 249 L HA 0.315 4.651 4.340 -0.006 0.000 0.275 249 L C -0.451 176.359 176.870 -0.101 0.000 1.115 249 L CA -0.153 54.619 54.840 -0.113 0.000 0.820 249 L CB 0.772 42.624 42.059 -0.345 0.000 1.135 249 L HN 0.304 nan 8.230 nan 0.000 0.445 250 V N 2.275 122.113 119.914 -0.127 0.000 2.328 250 V HA 0.472 4.589 4.120 -0.006 0.000 0.278 250 V C 0.667 176.689 176.094 -0.121 0.000 1.021 250 V CA -0.708 61.516 62.300 -0.127 0.000 0.838 250 V CB 1.221 32.959 31.823 -0.142 0.000 0.999 250 V HN 0.861 nan 8.190 nan 0.000 0.447 251 G N 5.771 114.505 108.800 -0.110 0.000 2.444 251 G HA2 0.467 4.424 3.960 -0.006 0.000 0.303 251 G HA3 0.467 4.424 3.960 -0.006 0.000 0.303 251 G C -0.209 174.664 174.900 -0.045 0.000 1.032 251 G CA -0.377 44.669 45.100 -0.088 0.000 1.137 251 G HN 0.689 nan 8.290 nan 0.000 0.430 252 L N 3.340 124.546 121.223 -0.028 0.000 2.397 252 L HA 0.265 4.601 4.340 -0.006 0.000 0.263 252 L C 0.097 176.982 176.870 0.025 0.000 1.136 252 L CA -0.557 54.288 54.840 0.009 0.000 1.019 252 L CB 0.639 42.708 42.059 0.016 0.000 1.352 252 L HN 0.653 nan 8.230 nan 0.000 0.420 253 D N -0.522 119.901 120.400 0.039 0.000 2.513 253 D HA 0.044 4.680 4.640 -0.006 0.000 0.222 253 D C 0.866 177.227 176.300 0.101 0.000 1.210 253 D CA -0.315 53.714 54.000 0.050 0.000 0.825 253 D CB 0.397 41.191 40.800 -0.010 0.000 1.037 253 D HN 0.205 nan 8.370 nan 0.000 0.506 254 R N 0.370 120.943 120.500 0.121 0.000 2.748 254 R HA 0.313 4.650 4.340 -0.006 0.000 0.395 254 R C 1.129 177.615 176.300 0.310 0.000 1.128 254 R CA -0.391 55.840 56.100 0.217 0.000 1.042 254 R CB 0.282 30.564 30.300 -0.031 0.000 1.392 254 R HN 0.014 nan 8.270 nan 0.000 0.582 255 M N 1.604 121.330 119.600 0.210 0.000 2.089 255 M HA -0.131 4.346 4.480 -0.006 0.000 0.257 255 M C -0.724 175.666 176.300 0.149 0.000 1.071 255 M CA 2.111 57.534 55.300 0.205 0.000 1.096 255 M CB -1.235 31.473 32.600 0.179 0.000 1.330 255 M HN 0.037 nan 8.290 nan 0.000 0.403 256 P HA -0.037 nan 4.420 nan 0.000 0.249 256 P C -0.443 176.610 177.300 -0.411 0.000 1.229 256 P CA 0.379 63.025 63.100 -0.757 0.000 0.788 256 P CB -0.441 30.470 31.700 -1.315 0.000 1.072 257 Y N 0.885 121.125 120.300 -0.099 0.000 2.486 257 Y HA 0.348 4.895 4.550 -0.005 0.000 0.348 257 Y C 0.987 176.869 175.900 -0.030 0.000 1.000 257 Y CA 0.635 58.685 58.100 -0.084 0.000 1.253 257 Y CB 0.559 39.054 38.460 0.058 0.000 1.140 257 Y HN -0.102 nan 8.280 nan 0.000 0.526 258 S N 2.169 117.862 115.700 -0.012 0.000 2.562 258 S HA 0.663 5.130 4.470 -0.006 0.000 0.274 258 S C -0.305 174.387 174.600 0.154 0.000 1.160 258 S CA -0.283 57.988 58.200 0.118 0.000 0.933 258 S CB 0.885 64.144 63.200 0.099 0.000 1.100 258 S HN 0.657 nan 8.310 nan 0.000 0.468 259 A N 4.818 127.825 122.820 0.312 0.000 2.507 259 A HA 0.452 4.768 4.320 -0.006 0.000 0.270 259 A C 0.355 178.055 177.584 0.193 0.000 1.318 259 A CA -0.329 51.919 52.037 0.353 0.000 0.924 259 A CB -0.555 18.671 19.000 0.377 0.000 1.061 259 A HN 0.795 nan 8.150 nan 0.000 0.516 260 I N 0.417 121.071 120.570 0.140 0.000 2.587 260 I HA 0.259 4.425 4.170 -0.006 0.000 0.284 260 I C 1.511 177.684 176.117 0.093 0.000 1.134 260 I CA 1.386 62.745 61.300 0.098 0.000 1.410 260 I CB 0.374 38.418 38.000 0.073 0.000 1.392 260 I HN 0.482 nan 8.210 nan 0.000 0.545 261 G N 5.698 114.547 108.800 0.081 0.000 2.194 261 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.236 261 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.236 261 G C 0.301 175.250 174.900 0.082 0.000 0.987 261 G CA -0.459 44.685 45.100 0.074 0.000 0.635 261 G HN 0.438 nan 8.290 nan 0.000 0.520 262 L N 0.617 121.902 121.223 0.104 0.000 3.289 262 L HA 0.384 4.721 4.340 -0.006 0.000 0.291 262 L C 1.530 178.455 176.870 0.091 0.000 1.279 262 L CA 0.213 55.118 54.840 0.109 0.000 1.025 262 L CB 0.199 42.358 42.059 0.165 0.000 1.413 262 L HN 0.149 nan 8.230 nan 0.000 0.593 263 E N 0.912 121.157 120.200 0.075 0.000 2.267 263 E HA -0.125 4.221 4.350 -0.006 0.000 0.197 263 E C 2.103 178.728 176.600 0.042 0.000 0.998 263 E CA 1.230 57.666 56.400 0.060 0.000 0.830 263 E CB -0.056 29.674 29.700 0.050 0.000 0.751 263 E HN 0.472 nan 8.360 nan 0.000 0.491 264 G N 0.300 109.123 108.800 0.038 0.000 2.848 264 G HA2 -0.155 3.801 3.960 -0.006 0.000 0.208 264 G HA3 -0.155 3.801 3.960 -0.006 0.000 0.208 264 G C 0.547 175.457 174.900 0.018 0.000 1.152 264 G CA -0.193 44.922 45.100 0.025 0.000 0.789 264 G HN 0.073 nan 8.290 nan 0.000 0.531 265 N N 0.800 119.514 118.700 0.024 0.000 2.527 265 N HA 0.433 5.169 4.740 -0.006 0.000 0.236 265 N C 1.285 176.790 175.510 -0.008 0.000 0.999 265 N CA 0.112 53.167 53.050 0.007 0.000 0.935 265 N CB 1.369 39.869 38.487 0.022 0.000 1.132 265 N HN -0.030 nan 8.380 nan 0.000 0.511 266 A N 2.929 125.737 122.820 -0.020 0.000 1.908 266 A HA -0.182 4.135 4.320 -0.006 0.000 0.218 266 A C 2.131 179.697 177.584 -0.031 0.000 1.181 266 A CA 2.196 54.221 52.037 -0.021 0.000 0.627 266 A CB -0.740 18.244 19.000 -0.026 0.000 0.818 266 A HN 0.752 nan 8.150 nan 0.000 0.445 267 S N 0.231 115.893 115.700 -0.063 0.000 2.368 267 S HA 0.034 4.501 4.470 -0.006 0.000 0.224 267 S C 2.137 176.705 174.600 -0.054 0.000 1.029 267 S CA 1.351 59.513 58.200 -0.063 0.000 0.988 267 S CB -0.786 62.274 63.200 -0.234 0.000 0.838 267 S HN 0.918 nan 8.310 nan 0.000 0.462 268 A N 1.917 124.640 122.820 -0.162 0.000 1.902 268 A HA 0.064 4.381 4.320 -0.006 0.000 0.217 268 A C 2.259 179.646 177.584 -0.329 0.000 1.181 268 A CA 1.575 53.345 52.037 -0.445 0.000 0.623 268 A CB -0.981 17.933 19.000 -0.143 0.000 0.818 268 A HN 0.495 nan 8.150 nan 0.000 0.443 269 L N -0.268 120.915 121.223 -0.066 0.000 2.012 269 L HA -0.125 4.211 4.340 -0.006 0.000 0.210 269 L C 2.762 179.641 176.870 0.015 0.000 1.073 269 L CA 2.163 57.018 54.840 0.024 0.000 0.748 269 L CB -0.589 41.491 42.059 0.035 0.000 0.891 269 L HN 0.362 nan 8.230 nan 0.000 0.431 270 A N -0.608 122.210 122.820 -0.004 0.000 1.933 270 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 270 A C 2.205 179.786 177.584 -0.005 0.000 1.175 270 A CA 2.087 54.135 52.037 0.020 0.000 0.628 270 A CB -0.875 18.165 19.000 0.066 0.000 0.814 270 A HN 0.647 nan 8.150 nan 0.000 0.444 271 L N -5.033 116.142 121.223 -0.080 0.000 2.316 271 L HA 0.284 4.621 4.340 -0.006 0.000 0.207 271 L C 2.008 178.951 176.870 0.121 0.000 1.070 271 L CA 0.776 55.552 54.840 -0.107 0.000 0.820 271 L CB -0.273 41.584 42.059 -0.336 0.000 0.992 271 L HN 0.085 nan 8.230 nan 0.000 0.466 272 F N 1.916 121.956 119.950 0.151 0.000 2.335 272 F HA 0.470 4.994 4.527 -0.005 0.000 0.296 272 F C 1.814 177.700 175.800 0.144 0.000 1.091 272 F CA 0.059 58.201 58.000 0.236 0.000 1.399 272 F CB -1.261 37.882 39.000 0.238 0.000 1.067 272 F HN 0.314 nan 8.300 nan 0.000 0.520 273 G N 0.114 109.070 108.800 0.262 0.000 2.782 273 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.228 273 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.228 273 G C 0.491 175.489 174.900 0.164 0.000 1.372 273 G CA -0.010 45.188 45.100 0.162 0.000 0.862 273 G HN 0.443 nan 8.290 nan 0.000 0.547 274 T N -2.195 112.425 114.554 0.109 0.000 3.129 274 T HA 0.487 4.833 4.350 -0.006 0.000 0.267 274 T C 0.793 175.537 174.700 0.073 0.000 1.018 274 T CA 0.204 62.359 62.100 0.092 0.000 0.903 274 T CB 0.258 69.165 68.868 0.066 0.000 1.067 274 T HN 0.657 nan 8.240 nan 0.000 0.549 275 R N 2.168 122.716 120.500 0.079 0.000 2.407 275 R HA 0.579 4.915 4.340 -0.006 0.000 0.303 275 R C 0.383 176.718 176.300 0.059 0.000 0.981 275 R CA -0.407 55.726 56.100 0.056 0.000 0.905 275 R CB 1.254 31.587 30.300 0.055 0.000 1.099 275 R HN 0.436 nan 8.270 nan 0.000 0.459 276 S N 2.575 118.280 115.700 0.009 0.000 2.600 276 S HA 0.033 4.500 4.470 -0.006 0.000 0.265 276 S C 1.400 176.003 174.600 0.006 0.000 1.325 276 S CA -0.870 57.316 58.200 -0.024 0.000 1.002 276 S CB 0.471 63.579 63.200 -0.153 0.000 0.921 276 S HN 0.915 nan 8.310 nan 0.000 0.554 277 W N 1.132 122.425 121.300 -0.013 0.000 2.363 277 W HA -0.175 4.481 4.660 -0.006 0.000 0.296 277 W C 1.153 177.603 176.519 -0.115 0.000 1.212 277 W CA 1.165 58.510 57.345 -0.000 0.000 1.260 277 W CB -1.183 28.356 29.460 0.132 0.000 1.131 277 W HN 0.662 nan 8.180 nan 0.000 0.530 278 Q N 1.202 120.447 119.800 -0.926 0.000 2.084 278 Q HA -0.133 4.203 4.340 -0.006 0.000 0.202 278 Q C 2.360 178.123 176.000 -0.396 0.000 0.978 278 Q CA 3.358 58.503 55.803 -1.097 0.000 0.844 278 Q CB -0.986 27.066 28.738 -1.144 0.000 0.898 278 Q HN 0.163 nan 8.270 nan 0.000 0.426 279 T N 0.457 114.885 114.554 -0.211 0.000 2.684 279 T HA -0.162 4.184 4.350 -0.006 0.000 0.267 279 T C 1.671 176.374 174.700 0.005 0.000 1.036 279 T CA 1.450 63.515 62.100 -0.058 0.000 1.148 279 T CB -0.157 68.693 68.868 -0.031 0.000 0.863 279 T HN 0.252 nan 8.240 nan 0.000 0.436 280 R N 0.982 121.501 120.500 0.032 0.000 2.083 280 R HA -0.000 4.336 4.340 -0.006 0.000 0.237 280 R C 2.826 179.183 176.300 0.096 0.000 1.137 280 R CA 1.397 57.548 56.100 0.085 0.000 0.951 280 R CB -0.527 29.856 30.300 0.138 0.000 0.851 280 R HN 0.360 nan 8.270 nan 0.000 0.434 281 A N 1.262 124.137 122.820 0.091 0.000 1.933 281 A HA -0.101 4.216 4.320 -0.006 0.000 0.218 281 A C 2.177 179.890 177.584 0.216 0.000 1.175 281 A CA 1.028 53.152 52.037 0.144 0.000 0.628 281 A CB -0.521 18.526 19.000 0.079 0.000 0.814 281 A HN 0.193 nan 8.150 nan 0.000 0.444 282 L N -0.539 120.804 121.223 0.199 0.000 2.187 282 L HA -0.207 4.129 4.340 -0.006 0.000 0.213 282 L C 2.379 179.328 176.870 0.131 0.000 1.100 282 L CA 0.935 55.901 54.840 0.211 0.000 0.765 282 L CB -0.521 41.630 42.059 0.155 0.000 0.904 282 L HN 0.421 nan 8.230 nan 0.000 0.437 283 L N -0.603 120.681 121.223 0.102 0.000 2.131 283 L HA -0.224 4.113 4.340 -0.006 0.000 0.210 283 L C 2.415 179.330 176.870 0.074 0.000 1.092 283 L CA 1.156 56.042 54.840 0.076 0.000 0.759 283 L CB -0.402 41.694 42.059 0.061 0.000 0.903 283 L HN 0.236 nan 8.230 nan 0.000 0.435 284 I N -0.027 120.597 120.570 0.090 0.000 2.179 284 I HA -0.320 3.846 4.170 -0.006 0.000 0.242 284 I C 2.717 178.880 176.117 0.076 0.000 1.088 284 I CA 1.461 62.806 61.300 0.077 0.000 1.357 284 I CB -0.377 37.677 38.000 0.089 0.000 1.051 284 I HN 0.216 nan 8.210 nan 0.000 0.409 285 K N 1.333 121.790 120.400 0.095 0.000 2.057 285 K HA -0.183 4.133 4.320 -0.006 0.000 0.207 285 K C 2.230 178.864 176.600 0.057 0.000 1.049 285 K CA 1.454 57.782 56.287 0.067 0.000 0.931 285 K CB -0.113 32.426 32.500 0.064 0.000 0.714 285 K HN 0.307 nan 8.250 nan 0.000 0.440 286 A N 1.316 124.176 122.820 0.067 0.000 1.902 286 A HA -0.130 4.187 4.320 -0.006 0.000 0.217 286 A C 2.102 179.734 177.584 0.081 0.000 1.181 286 A CA 1.275 53.350 52.037 0.063 0.000 0.623 286 A CB -0.557 18.480 19.000 0.063 0.000 0.818 286 A HN 0.315 nan 8.150 nan 0.000 0.443 287 L N -0.781 120.496 121.223 0.089 0.000 2.056 287 L HA -0.135 4.201 4.340 -0.006 0.000 0.207 287 L C 2.474 179.426 176.870 0.138 0.000 1.078 287 L CA 1.045 55.970 54.840 0.142 0.000 0.749 287 L CB -0.497 41.622 42.059 0.100 0.000 0.901 287 L HN 0.368 nan 8.230 nan 0.000 0.433 288 I N 0.025 120.640 120.570 0.075 0.000 2.163 288 I HA -0.316 3.850 4.170 -0.006 0.000 0.243 288 I C 1.982 178.105 176.117 0.009 0.000 1.085 288 I CA 1.304 62.625 61.300 0.036 0.000 1.347 288 I CB -0.367 37.646 38.000 0.022 0.000 1.044 288 I HN 0.252 nan 8.210 nan 0.000 0.408 289 D N 0.639 121.050 120.400 0.018 0.000 2.263 289 D HA -0.126 4.510 4.640 -0.006 0.000 0.208 289 D C 1.914 178.206 176.300 -0.015 0.000 0.971 289 D CA 1.045 55.045 54.000 0.000 0.000 0.867 289 D CB -0.144 40.663 40.800 0.010 0.000 0.929 289 D HN 0.312 nan 8.370 nan 0.000 0.492 290 R N -0.919 119.583 120.500 0.003 0.000 2.388 290 R HA 0.289 4.626 4.340 -0.006 0.000 0.247 290 R C 1.040 177.165 176.300 -0.291 0.000 0.931 290 R CA 0.404 56.483 56.100 -0.035 0.000 1.082 290 R CB 0.744 31.120 30.300 0.127 0.000 1.135 290 R HN 0.103 nan 8.270 nan 0.000 0.525 291 G N 0.005 108.648 108.800 -0.261 0.000 2.159 291 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.227 291 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.227 291 G C -0.018 174.635 174.900 -0.412 0.000 0.986 291 G CA -0.347 44.530 45.100 -0.373 0.000 0.651 291 G HN 0.360 nan 8.290 nan 0.000 0.523 292 Y N 1.150 121.441 120.300 -0.015 0.000 2.708 292 Y HA 0.249 4.796 4.550 -0.005 0.000 0.287 292 Y C 2.190 178.075 175.900 -0.026 0.000 1.145 292 Y CA 0.110 58.198 58.100 -0.020 0.000 1.249 292 Y CB 0.136 38.584 38.460 -0.021 0.000 1.152 292 Y HN 0.497 nan 8.280 nan 0.000 0.532 293 K N -0.888 119.550 120.400 0.065 0.000 2.113 293 K HA -0.204 4.113 4.320 -0.006 0.000 0.208 293 K C 0.375 176.988 176.600 0.021 0.000 1.047 293 K CA 2.154 58.459 56.287 0.031 0.000 0.928 293 K CB -0.083 32.417 32.500 0.000 0.000 0.716 293 K HN 0.115 nan 8.250 nan 0.000 0.446 294 D N 0.322 120.739 120.400 0.028 0.000 2.363 294 D HA -0.014 4.623 4.640 -0.006 0.000 0.226 294 D C 1.071 177.377 176.300 0.010 0.000 1.020 294 D CA 0.436 54.443 54.000 0.012 0.000 0.892 294 D CB 0.242 41.050 40.800 0.013 0.000 0.900 294 D HN 0.157 nan 8.370 nan 0.000 0.531 295 R N 0.067 120.586 120.500 0.033 0.000 2.468 295 R HA 0.320 4.657 4.340 -0.006 0.000 0.280 295 R C 0.149 176.418 176.300 -0.052 0.000 0.963 295 R CA -0.237 55.862 56.100 -0.000 0.000 1.083 295 R CB 0.715 31.036 30.300 0.036 0.000 1.200 295 R HN 0.191 nan 8.270 nan 0.000 0.541 296 I N 1.526 122.066 120.570 -0.050 0.000 2.404 296 I HA 0.348 4.514 4.170 -0.006 0.000 0.293 296 I C -0.311 175.742 176.117 -0.107 0.000 0.992 296 I CA -0.676 60.584 61.300 -0.067 0.000 1.149 296 I CB 1.692 39.675 38.000 -0.029 0.000 1.315 296 I HN -0.280 nan 8.210 nan 0.000 0.446 297 L N 6.554 127.698 121.223 -0.131 0.000 2.365 297 L HA 0.653 4.990 4.340 -0.006 0.000 0.273 297 L C -0.816 176.006 176.870 -0.081 0.000 1.000 297 L CA -0.930 53.827 54.840 -0.137 0.000 0.819 297 L CB 2.259 44.183 42.059 -0.225 0.000 1.284 297 L HN 0.252 nan 8.230 nan 0.000 0.418 298 V N 1.628 121.503 119.914 -0.065 0.000 2.555 298 V HA 0.741 4.858 4.120 -0.006 0.000 0.302 298 V C -0.181 175.905 176.094 -0.012 0.000 1.038 298 V CA -0.194 62.084 62.300 -0.037 0.000 0.887 298 V CB 1.859 33.655 31.823 -0.045 0.000 0.991 298 V HN 0.868 nan 8.190 nan 0.000 0.434 299 S N 0.819 116.513 115.700 -0.010 0.000 2.724 299 S HA 0.516 4.983 4.470 -0.006 0.000 0.278 299 S C -0.242 174.340 174.600 -0.031 0.000 1.190 299 S CA -0.376 57.838 58.200 0.023 0.000 0.860 299 S CB 1.327 64.631 63.200 0.173 0.000 1.206 299 S HN 0.892 nan 8.310 nan 0.000 0.507 300 H N 0.420 119.618 119.070 0.213 0.000 2.855 300 H HA 0.374 4.926 4.556 -0.006 0.000 0.259 300 H C -0.092 175.495 175.328 0.430 0.000 0.972 300 H CA 0.496 56.703 56.048 0.265 0.000 1.213 300 H CB 0.194 30.066 29.762 0.183 0.000 1.451 300 H HN 0.584 nan 8.280 nan 0.000 0.484 301 D N -0.235 120.470 120.400 0.508 0.000 2.708 301 D HA -0.218 4.419 4.640 -0.006 0.000 0.236 301 D C -0.418 176.215 176.300 0.555 0.000 1.146 301 D CA 0.291 54.596 54.000 0.508 0.000 0.662 301 D CB -0.958 39.998 40.800 0.260 0.000 1.059 301 D HN 0.494 nan 8.370 nan 0.000 0.428 302 W N -0.509 120.891 121.300 0.167 0.000 2.166 302 W HA 0.513 5.170 4.660 -0.006 0.000 0.364 302 W C 0.092 176.485 176.519 -0.211 0.000 1.344 302 W CA -0.537 56.756 57.345 -0.086 0.000 1.471 302 W CB 0.597 29.881 29.460 -0.294 0.000 1.220 302 W HN 0.077 nan 8.180 nan 0.000 0.666 303 L N -0.767 119.965 121.223 -0.818 0.000 2.838 303 L HA 0.424 4.760 4.340 -0.006 0.000 0.266 303 L C -0.818 175.526 176.870 -0.876 0.000 1.040 303 L CA -0.797 53.605 54.840 -0.730 0.000 0.906 303 L CB 0.445 42.192 42.059 -0.521 0.000 1.501 303 L HN 0.316 nan 8.230 nan 0.000 0.407 304 F N -0.555 119.356 119.950 -0.066 0.000 2.724 304 F HA 0.744 5.268 4.527 -0.005 0.000 0.306 304 F C 1.083 176.902 175.800 0.030 0.000 1.100 304 F CA -0.128 57.874 58.000 0.003 0.000 1.255 304 F CB 1.145 40.164 39.000 0.032 0.000 1.072 304 F HN 0.742 nan 8.300 nan 0.000 0.589 305 G N -0.315 108.569 108.800 0.139 0.000 2.706 305 G HA2 0.509 4.465 3.960 -0.006 0.000 0.297 305 G HA3 0.509 4.465 3.960 -0.006 0.000 0.297 305 G C -2.115 172.989 174.900 0.340 0.000 1.403 305 G CA -0.386 44.874 45.100 0.268 0.000 0.954 305 G HN -0.164 nan 8.290 nan 0.000 0.500 306 F N 2.664 122.821 119.950 0.345 0.000 3.228 306 F HA 0.374 4.898 4.527 -0.006 0.000 0.385 306 F C 0.842 176.770 175.800 0.213 0.000 1.247 306 F CA -1.581 56.520 58.000 0.169 0.000 1.211 306 F CB 1.460 40.487 39.000 0.045 0.000 1.719 306 F HN 0.484 nan 8.300 nan 0.000 0.630 307 S N 0.501 116.387 115.700 0.311 0.000 2.503 307 S HA -0.008 4.459 4.470 -0.006 0.000 0.215 307 S C 1.330 175.656 174.600 -0.458 0.000 1.003 307 S CA 0.669 58.636 58.200 -0.388 0.000 0.910 307 S CB -0.214 62.340 63.200 -1.076 0.000 0.790 307 S HN 0.455 nan 8.310 nan 0.000 0.514 308 S N -0.121 115.505 115.700 -0.122 0.000 2.754 308 S HA 0.329 4.796 4.470 -0.006 0.000 0.223 308 S C -0.142 174.475 174.600 0.029 0.000 0.951 308 S CA -0.499 57.682 58.200 -0.033 0.000 0.954 308 S CB -0.645 62.657 63.200 0.170 0.000 0.780 308 S HN 0.606 nan 8.310 nan 0.000 0.509 309 Y N 0.716 120.738 120.300 -0.464 0.000 3.071 309 Y HA 0.551 5.097 4.550 -0.007 0.000 0.301 309 Y C -0.333 175.351 175.900 -0.360 0.000 1.657 309 Y CA -1.724 56.088 58.100 -0.480 0.000 1.078 309 Y CB 0.772 38.697 38.460 -0.891 0.000 1.465 309 Y HN 0.093 nan 8.280 nan 0.000 0.496 310 V N 0.652 120.124 119.914 -0.737 0.000 2.963 310 V HA 0.311 4.427 4.120 -0.006 0.000 0.306 310 V C 0.064 176.016 176.094 -0.236 0.000 1.077 310 V CA -0.484 61.530 62.300 -0.476 0.000 1.124 310 V CB 0.028 31.526 31.823 -0.542 0.000 0.987 310 V HN 0.719 nan 8.190 nan 0.000 0.487 311 T N 4.688 119.165 114.554 -0.130 0.000 2.940 311 T HA 0.133 4.479 4.350 -0.006 0.000 0.309 311 T C 0.952 175.584 174.700 -0.114 0.000 1.056 311 T CA 0.924 62.978 62.100 -0.078 0.000 1.137 311 T CB -0.208 68.614 68.868 -0.077 0.000 0.976 311 T HN 1.064 nan 8.240 nan 0.000 0.547 312 N N -0.148 118.479 118.700 -0.122 0.000 2.863 312 N HA -0.175 4.561 4.740 -0.006 0.000 0.245 312 N C 0.780 176.278 175.510 -0.020 0.000 1.001 312 N CA 0.631 53.635 53.050 -0.076 0.000 0.901 312 N CB -1.359 37.087 38.487 -0.069 0.000 1.124 312 N HN 0.594 nan 8.380 nan 0.000 0.582 313 I N 0.547 121.102 120.570 -0.026 0.000 2.335 313 I HA -0.121 4.046 4.170 -0.006 0.000 0.251 313 I C 2.292 178.491 176.117 0.136 0.000 1.129 313 I CA 1.463 62.789 61.300 0.043 0.000 1.402 313 I CB -0.116 37.880 38.000 -0.007 0.000 1.069 313 I HN 0.269 nan 8.210 nan 0.000 0.424 314 M N 0.381 120.057 119.600 0.126 0.000 2.149 314 M HA -0.224 4.253 4.480 -0.006 0.000 0.261 314 M C 1.675 178.041 176.300 0.110 0.000 1.064 314 M CA 1.817 57.196 55.300 0.131 0.000 1.102 314 M CB -0.617 32.072 32.600 0.148 0.000 1.369 314 M HN 0.252 nan 8.290 nan 0.000 0.408 315 D N -0.836 119.616 120.400 0.086 0.000 2.117 315 D HA -0.125 4.512 4.640 -0.006 0.000 0.198 315 D C 2.121 178.484 176.300 0.107 0.000 0.982 315 D CA 1.514 55.562 54.000 0.080 0.000 0.828 315 D CB -0.511 40.316 40.800 0.044 0.000 0.967 315 D HN 0.285 nan 8.370 nan 0.000 0.464 316 V N 1.291 121.284 119.914 0.133 0.000 2.295 316 V HA -0.264 3.853 4.120 -0.006 0.000 0.246 316 V C 2.603 178.830 176.094 0.223 0.000 1.049 316 V CA 1.481 63.896 62.300 0.192 0.000 1.024 316 V CB -0.491 31.480 31.823 0.247 0.000 0.648 316 V HN 0.170 nan 8.190 nan 0.000 0.447 317 M N -0.193 119.548 119.600 0.235 0.000 2.117 317 M HA -0.197 4.279 4.480 -0.006 0.000 0.262 317 M C 1.981 178.432 176.300 0.252 0.000 1.065 317 M CA 1.890 57.273 55.300 0.138 0.000 1.114 317 M CB -0.681 31.837 32.600 -0.137 0.000 1.361 317 M HN 0.310 nan 8.290 nan 0.000 0.408 318 D N -0.060 120.473 120.400 0.223 0.000 2.218 318 D HA -0.100 4.536 4.640 -0.006 0.000 0.204 318 D C 2.066 178.444 176.300 0.130 0.000 0.976 318 D CA 1.025 55.163 54.000 0.230 0.000 0.853 318 D CB -0.224 40.684 40.800 0.181 0.000 0.939 318 D HN 0.364 nan 8.370 nan 0.000 0.481 319 R N -0.011 120.551 120.500 0.104 0.000 2.073 319 R HA 0.060 4.396 4.340 -0.006 0.000 0.229 319 R C 2.466 178.786 176.300 0.035 0.000 1.120 319 R CA 0.518 56.657 56.100 0.066 0.000 0.967 319 R CB -0.138 30.206 30.300 0.072 0.000 0.862 319 R HN 0.219 nan 8.270 nan 0.000 0.436 320 I N 0.634 121.218 120.570 0.023 0.000 2.315 320 I HA -0.198 3.968 4.170 -0.006 0.000 0.248 320 I C 0.680 176.705 176.117 -0.153 0.000 1.117 320 I CA 0.937 62.198 61.300 -0.065 0.000 1.404 320 I CB -0.011 37.889 38.000 -0.167 0.000 1.071 320 I HN 0.085 nan 8.210 nan 0.000 0.419 321 N N 0.047 118.657 118.700 -0.151 0.000 2.750 321 N HA 0.195 4.932 4.740 -0.006 0.000 0.253 321 N C -2.088 173.295 175.510 -0.212 0.000 1.408 321 N CA -1.777 51.053 53.050 -0.367 0.000 0.780 321 N CB 0.779 38.697 38.487 -0.948 0.000 1.191 321 N HN -0.195 nan 8.380 nan 0.000 0.511 322 P HA -0.061 nan 4.420 nan 0.000 0.219 322 P C 0.443 177.709 177.300 -0.056 0.000 1.146 322 P CA 0.982 64.062 63.100 -0.032 0.000 0.808 322 P CB 0.375 32.061 31.700 -0.024 0.000 0.779 323 D N -1.259 119.098 120.400 -0.071 0.000 2.348 323 D HA 0.005 4.641 4.640 -0.006 0.000 0.216 323 D C 1.675 177.931 176.300 -0.074 0.000 0.970 323 D CA 1.272 55.299 54.000 0.044 0.000 0.889 323 D CB -0.345 40.511 40.800 0.093 0.000 0.912 323 D HN 0.082 nan 8.370 nan 0.000 0.524 324 G N 1.410 109.947 108.800 -0.438 0.000 2.622 324 G HA2 -0.394 3.563 3.960 -0.006 0.000 0.307 324 G HA3 -0.394 3.563 3.960 -0.006 0.000 0.307 324 G C 0.897 175.246 174.900 -0.919 0.000 1.226 324 G CA 0.520 45.137 45.100 -0.805 0.000 0.997 324 G HN 0.308 nan 8.290 nan 0.000 0.551 325 M N 1.859 121.137 119.600 -0.536 0.000 2.618 325 M HA 0.310 4.786 4.480 -0.006 0.000 0.240 325 M C 2.393 178.469 176.300 -0.373 0.000 1.123 325 M CA 1.033 55.897 55.300 -0.727 0.000 1.060 325 M CB 0.151 32.620 32.600 -0.219 0.000 1.535 325 M HN 0.636 nan 8.290 nan 0.000 0.507 326 A N -0.566 122.106 122.820 -0.247 0.000 2.251 326 A HA 0.013 4.329 4.320 -0.006 0.000 0.209 326 A C 1.689 179.219 177.584 -0.090 0.000 1.187 326 A CA 0.027 51.923 52.037 -0.235 0.000 0.823 326 A CB -0.621 18.039 19.000 -0.566 0.000 0.846 326 A HN 0.514 nan 8.150 nan 0.000 0.486 327 F N 0.493 120.354 119.950 -0.148 0.000 2.095 327 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 327 F C 2.111 177.843 175.800 -0.113 0.000 1.104 327 F CA 2.132 60.032 58.000 -0.166 0.000 1.232 327 F CB -0.225 38.614 39.000 -0.268 0.000 0.987 327 F HN 0.057 nan 8.300 nan 0.000 0.475 328 V N 2.078 122.089 119.914 0.161 0.000 2.233 328 V HA -0.261 3.856 4.120 -0.006 0.000 0.247 328 V C -0.326 175.705 176.094 -0.105 0.000 1.050 328 V CA 2.682 64.916 62.300 -0.109 0.000 1.010 328 V CB -2.007 29.736 31.823 -0.133 0.000 0.637 328 V HN 0.264 nan 8.190 nan 0.000 0.444 329 P HA -0.112 nan 4.420 nan 0.000 0.218 329 P C 1.832 179.022 177.300 -0.184 0.000 1.149 329 P CA 1.522 64.532 63.100 -0.150 0.000 0.817 329 P CB -0.003 31.456 31.700 -0.402 0.000 0.785 330 L N -1.664 119.405 121.223 -0.256 0.000 2.162 330 L HA 0.031 4.367 4.340 -0.006 0.000 0.205 330 L C 2.797 179.476 176.870 -0.318 0.000 1.086 330 L CA 1.023 55.711 54.840 -0.254 0.000 0.778 330 L CB -0.305 41.612 42.059 -0.237 0.000 0.928 330 L HN -0.130 nan 8.230 nan 0.000 0.446 331 R N -1.194 118.959 120.500 -0.578 0.000 2.167 331 R HA 0.142 4.479 4.340 -0.006 0.000 0.195 331 R C 2.128 178.116 176.300 -0.521 0.000 1.027 331 R CA 0.606 56.251 56.100 -0.760 0.000 1.114 331 R CB -0.324 28.953 30.300 -1.705 0.000 1.075 331 R HN 0.073 nan 8.270 nan 0.000 0.538 332 V N 2.373 121.946 119.914 -0.567 0.000 2.323 332 V HA -0.172 3.944 4.120 -0.006 0.000 0.244 332 V C 2.462 178.615 176.094 0.098 0.000 1.041 332 V CA 1.399 63.620 62.300 -0.131 0.000 1.025 332 V CB -0.361 31.391 31.823 -0.118 0.000 0.656 332 V HN 0.110 nan 8.190 nan 0.000 0.451 333 I N 0.250 120.838 120.570 0.030 0.000 2.179 333 I HA -0.114 4.052 4.170 -0.006 0.000 0.242 333 I C 0.114 176.285 176.117 0.090 0.000 1.088 333 I CA 1.798 63.149 61.300 0.085 0.000 1.357 333 I CB -2.722 35.343 38.000 0.109 0.000 1.051 333 I HN 0.338 nan 8.210 nan 0.000 0.409 334 P HA -0.191 nan 4.420 nan 0.000 0.217 334 P C 2.004 179.386 177.300 0.137 0.000 1.150 334 P CA 1.210 64.353 63.100 0.072 0.000 0.832 334 P CB -0.214 31.510 31.700 0.040 0.000 0.787 335 F N 0.480 120.472 119.950 0.070 0.000 2.095 335 F HA -0.212 4.312 4.527 -0.006 0.000 0.298 335 F C 1.911 177.754 175.800 0.072 0.000 1.104 335 F CA 1.613 59.687 58.000 0.123 0.000 1.232 335 F CB -0.927 38.244 39.000 0.285 0.000 0.987 335 F HN -0.257 nan 8.300 nan 0.000 0.475 336 L N -0.162 121.166 121.223 0.175 0.000 2.046 336 L HA -0.208 4.129 4.340 -0.006 0.000 0.208 336 L C 2.766 179.610 176.870 -0.043 0.000 1.077 336 L CA 1.371 56.230 54.840 0.032 0.000 0.747 336 L CB -0.784 41.349 42.059 0.123 0.000 0.896 336 L HN 0.076 nan 8.230 nan 0.000 0.432 337 R N 0.396 120.894 120.500 -0.003 0.000 2.083 337 R HA -0.201 4.136 4.340 -0.006 0.000 0.237 337 R C 2.179 178.446 176.300 -0.054 0.000 1.137 337 R CA 1.924 58.014 56.100 -0.018 0.000 0.951 337 R CB -0.222 30.081 30.300 0.005 0.000 0.851 337 R HN 0.482 nan 8.270 nan 0.000 0.434 338 E N -0.064 120.090 120.200 -0.077 0.000 2.204 338 E HA -0.132 4.214 4.350 -0.006 0.000 0.194 338 E C 1.547 178.053 176.600 -0.158 0.000 0.989 338 E CA 0.667 57.007 56.400 -0.101 0.000 0.824 338 E CB 0.144 29.792 29.700 -0.087 0.000 0.756 338 E HN 0.052 nan 8.360 nan 0.000 0.477 339 K N -0.356 119.900 120.400 -0.241 0.000 2.525 339 K HA 0.030 4.347 4.320 -0.006 0.000 0.192 339 K C 1.163 177.686 176.600 -0.129 0.000 1.029 339 K CA 0.766 56.911 56.287 -0.235 0.000 1.029 339 K CB 0.433 32.723 32.500 -0.350 0.000 0.814 339 K HN 0.309 nan 8.250 nan 0.000 0.503 340 G N 0.370 109.113 108.800 -0.094 0.000 2.176 340 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.232 340 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.232 340 G C 0.078 174.953 174.900 -0.042 0.000 0.986 340 G CA 0.038 45.102 45.100 -0.059 0.000 0.643 340 G HN 0.098 nan 8.290 nan 0.000 0.522 341 V N 2.525 122.414 119.914 -0.040 0.000 2.485 341 V HA 0.312 4.428 4.120 -0.006 0.000 0.287 341 V C -1.190 174.895 176.094 -0.015 0.000 1.022 341 V CA -0.723 61.564 62.300 -0.021 0.000 1.067 341 V CB 0.799 32.618 31.823 -0.007 0.000 0.967 341 V HN 0.199 nan 8.190 nan 0.000 0.479 342 P HA 0.150 nan 4.420 nan 0.000 0.268 342 P C -1.840 175.457 177.300 -0.005 0.000 1.205 342 P CA -1.411 61.683 63.100 -0.011 0.000 0.771 342 P CB 0.116 31.808 31.700 -0.012 0.000 0.858 343 P HA -0.217 nan 4.420 nan 0.000 0.216 343 P C 0.971 178.272 177.300 0.002 0.000 1.153 343 P CA 1.712 64.815 63.100 0.006 0.000 0.858 343 P CB 0.085 31.790 31.700 0.007 0.000 0.789 344 E N -0.722 119.476 120.200 -0.003 0.000 2.110 344 E HA -0.108 4.239 4.350 -0.006 0.000 0.193 344 E C 2.103 178.696 176.600 -0.013 0.000 0.988 344 E CA 1.602 57.998 56.400 -0.007 0.000 0.804 344 E CB -1.276 28.419 29.700 -0.008 0.000 0.745 344 E HN 0.271 nan 8.360 nan 0.000 0.458 345 T N 0.645 115.192 114.554 -0.013 0.000 2.812 345 T HA -0.020 4.327 4.350 -0.006 0.000 0.264 345 T C 1.831 176.518 174.700 -0.022 0.000 1.042 345 T CA 0.673 62.763 62.100 -0.017 0.000 1.140 345 T CB -0.172 68.688 68.868 -0.013 0.000 0.870 345 T HN 0.060 nan 8.240 nan 0.000 0.445 346 L N 0.797 122.011 121.223 -0.015 0.000 2.083 346 L HA -0.065 4.271 4.340 -0.006 0.000 0.209 346 L C 3.025 179.864 176.870 -0.052 0.000 1.083 346 L CA 1.138 55.966 54.840 -0.020 0.000 0.752 346 L CB -0.630 41.436 42.059 0.011 0.000 0.899 346 L HN 0.242 nan 8.230 nan 0.000 0.433 347 A N 0.288 123.089 122.820 -0.033 0.000 1.902 347 A HA -0.118 4.198 4.320 -0.006 0.000 0.217 347 A C 2.408 179.949 177.584 -0.071 0.000 1.181 347 A CA 1.651 53.661 52.037 -0.046 0.000 0.623 347 A CB -1.226 17.768 19.000 -0.010 0.000 0.818 347 A HN 0.437 nan 8.150 nan 0.000 0.443 348 G N -0.640 108.129 108.800 -0.052 0.000 2.442 348 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.219 348 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.219 348 G C 1.493 176.349 174.900 -0.073 0.000 1.141 348 G CA 1.290 46.360 45.100 -0.051 0.000 0.763 348 G HN 0.323 nan 8.290 nan 0.000 0.554 349 V N 1.375 121.235 119.914 -0.089 0.000 2.379 349 V HA -0.118 3.998 4.120 -0.006 0.000 0.245 349 V C 3.201 179.187 176.094 -0.181 0.000 1.044 349 V CA 2.372 64.608 62.300 -0.108 0.000 1.036 349 V CB -0.514 31.258 31.823 -0.084 0.000 0.664 349 V HN 0.644 nan 8.190 nan 0.000 0.453 350 T N -3.667 110.716 114.554 -0.285 0.000 3.057 350 T HA 0.091 4.437 4.350 -0.006 0.000 0.254 350 T C 1.387 175.824 174.700 -0.438 0.000 1.094 350 T CA 1.044 62.812 62.100 -0.552 0.000 1.088 350 T CB 0.652 68.816 68.868 -1.174 0.000 0.934 350 T HN 0.229 nan 8.240 nan 0.000 0.497 351 V N 0.605 120.381 119.914 -0.231 0.000 2.950 351 V HA 0.459 4.576 4.120 -0.006 0.000 0.231 351 V C 2.971 179.030 176.094 -0.059 0.000 1.205 351 V CA 0.521 62.753 62.300 -0.112 0.000 1.239 351 V CB -0.740 31.050 31.823 -0.055 0.000 1.050 351 V HN 0.462 nan 8.190 nan 0.000 0.498 352 A N 0.934 123.722 122.820 -0.053 0.000 1.873 352 A HA -0.175 4.141 4.320 -0.006 0.000 0.215 352 A C 1.952 179.525 177.584 -0.018 0.000 1.186 352 A CA 2.157 54.177 52.037 -0.027 0.000 0.616 352 A CB -0.694 18.291 19.000 -0.025 0.000 0.823 352 A HN 0.571 nan 8.150 nan 0.000 0.442 353 N N 0.216 118.895 118.700 -0.035 0.000 2.058 353 N HA -0.085 4.652 4.740 -0.006 0.000 0.191 353 N C -0.794 174.728 175.510 0.020 0.000 1.037 353 N CA 1.784 54.820 53.050 -0.023 0.000 0.848 353 N CB -1.720 36.729 38.487 -0.063 0.000 1.021 353 N HN 0.302 nan 8.380 nan 0.000 0.422 354 P HA -0.068 nan 4.420 nan 0.000 0.216 354 P C 1.077 178.445 177.300 0.113 0.000 1.150 354 P CA 1.627 64.783 63.100 0.092 0.000 0.837 354 P CB -0.080 31.644 31.700 0.040 0.000 0.786 355 A N -0.102 122.747 122.820 0.049 0.000 1.883 355 A HA -0.245 4.071 4.320 -0.006 0.000 0.217 355 A C 2.431 180.035 177.584 0.034 0.000 1.186 355 A CA 1.887 53.940 52.037 0.027 0.000 0.624 355 A CB -1.290 17.714 19.000 0.006 0.000 0.822 355 A HN 0.026 nan 8.150 nan 0.000 0.444 356 R N -1.989 118.541 120.500 0.049 0.000 2.081 356 R HA -0.155 4.182 4.340 -0.006 0.000 0.235 356 R C 1.960 178.319 176.300 0.098 0.000 1.131 356 R CA 1.797 57.928 56.100 0.053 0.000 0.960 356 R CB -0.400 29.928 30.300 0.048 0.000 0.856 356 R HN 0.514 nan 8.270 nan 0.000 0.436 357 F N 0.935 120.860 119.950 -0.042 0.000 2.113 357 F HA -0.091 4.432 4.527 -0.006 0.000 0.297 357 F C 1.729 177.500 175.800 -0.048 0.000 1.103 357 F CA 1.405 59.378 58.000 -0.045 0.000 1.248 357 F CB -0.327 38.650 39.000 -0.039 0.000 0.999 357 F HN -0.036 nan 8.300 nan 0.000 0.475 358 L N -0.335 120.839 121.223 -0.082 0.000 2.156 358 L HA -0.060 4.277 4.340 -0.006 0.000 0.208 358 L C 0.967 177.738 176.870 -0.165 0.000 1.095 358 L CA 0.331 55.049 54.840 -0.203 0.000 0.770 358 L CB -0.856 41.156 42.059 -0.078 0.000 0.914 358 L HN -0.089 nan 8.230 nan 0.000 0.439 359 S N 1.199 116.841 115.700 -0.096 0.000 2.546 359 S HA 0.090 4.556 4.470 -0.006 0.000 0.290 359 S C -2.206 172.332 174.600 -0.104 0.000 1.262 359 S CA -0.953 57.198 58.200 -0.082 0.000 1.083 359 S CB -0.080 63.090 63.200 -0.050 0.000 0.859 359 S HN -0.001 nan 8.310 nan 0.000 0.495 360 P HA 0.222 nan 4.420 nan 0.000 0.267 360 P C -0.285 176.968 177.300 -0.077 0.000 1.209 360 P CA 0.162 63.202 63.100 -0.100 0.000 0.763 360 P CB 0.545 32.195 31.700 -0.084 0.000 0.816 361 T N 0.000 114.505 114.554 -0.081 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 361 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 361 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658