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 2zrl_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGEXXXXX XGLQARLMSQ ALRKMTGALN NSGTTAIFIN ALXXXXXXXX DATA SEQUENCE XXXXXXTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLG 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.304 177.300 0.007 0.000 1.155 6 P CA 0.000 63.104 63.100 0.006 0.000 0.800 6 P CB 0.000 31.704 31.700 0.006 0.000 0.726 7 D N 0.872 121.276 120.400 0.006 0.000 2.548 7 D HA -0.053 4.585 4.640 -0.004 0.000 0.231 7 D C 1.577 177.882 176.300 0.007 0.000 1.142 7 D CA 0.554 54.558 54.000 0.007 0.000 0.866 7 D CB 1.245 42.049 40.800 0.006 0.000 1.190 7 D HN 0.151 nan 8.370 nan 0.000 0.469 8 R N 2.671 123.175 120.500 0.007 0.000 2.127 8 R HA -0.173 4.164 4.340 -0.004 0.000 0.228 8 R C 2.370 178.675 176.300 0.009 0.000 1.125 8 R CA 2.098 58.203 56.100 0.008 0.000 0.904 8 R CB -1.203 29.101 30.300 0.007 0.000 0.831 8 R HN 0.645 nan 8.270 nan 0.000 0.431 9 E N 1.431 121.636 120.200 0.009 0.000 2.130 9 E HA -0.277 4.071 4.350 -0.004 0.000 0.196 9 E C 2.241 178.847 176.600 0.011 0.000 0.998 9 E CA 2.368 58.774 56.400 0.010 0.000 0.806 9 E CB -0.938 28.768 29.700 0.009 0.000 0.738 9 E HN 0.614 nan 8.360 nan 0.000 0.459 10 K N 0.004 120.410 120.400 0.010 0.000 2.097 10 K HA 0.450 4.768 4.320 -0.004 0.000 0.205 10 K C 2.617 179.224 176.600 0.011 0.000 1.050 10 K CA 1.601 57.894 56.287 0.010 0.000 0.938 10 K CB -0.765 31.740 32.500 0.009 0.000 0.718 10 K HN 0.845 nan 8.250 nan 0.000 0.442 11 A N 0.094 122.921 122.820 0.011 0.000 2.016 11 A HA 0.254 4.572 4.320 -0.004 0.000 0.217 11 A C 2.301 179.894 177.584 0.015 0.000 1.162 11 A CA 1.293 53.337 52.037 0.012 0.000 0.662 11 A CB -0.250 18.756 19.000 0.011 0.000 0.812 11 A HN 0.462 nan 8.150 nan 0.000 0.450 12 L N -0.123 121.109 121.223 0.015 0.000 2.007 12 L HA -0.054 4.284 4.340 -0.004 0.000 0.205 12 L C 2.119 179.001 176.870 0.020 0.000 1.073 12 L CA 2.424 57.274 54.840 0.017 0.000 0.744 12 L CB -0.558 41.511 42.059 0.015 0.000 0.898 12 L HN 0.400 nan 8.230 nan 0.000 0.435 13 E N -0.657 119.553 120.200 0.018 0.000 2.160 13 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 13 E C 2.336 178.949 176.600 0.021 0.000 0.991 13 E CA 1.933 58.345 56.400 0.020 0.000 0.810 13 E CB -0.392 29.318 29.700 0.017 0.000 0.742 13 E HN 0.564 nan 8.360 nan 0.000 0.466 14 L N 0.150 121.385 121.223 0.019 0.000 2.027 14 L HA 0.151 4.489 4.340 -0.004 0.000 0.206 14 L C 2.515 179.400 176.870 0.024 0.000 1.074 14 L CA 2.243 57.094 54.840 0.019 0.000 0.745 14 L CB -1.771 40.298 42.059 0.016 0.000 0.898 14 L HN 0.343 nan 8.230 nan 0.000 0.433 15 A N -1.270 121.566 122.820 0.026 0.000 2.014 15 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 15 A C 2.438 180.048 177.584 0.044 0.000 1.163 15 A CA 1.715 53.772 52.037 0.034 0.000 0.652 15 A CB -0.425 18.594 19.000 0.031 0.000 0.808 15 A HN 0.786 nan 8.150 nan 0.000 0.449 16 M N -0.245 119.378 119.600 0.038 0.000 2.099 16 M HA -0.039 4.439 4.480 -0.004 0.000 0.262 16 M C 2.162 178.492 176.300 0.050 0.000 1.067 16 M CA 1.730 57.056 55.300 0.044 0.000 1.124 16 M CB -0.204 32.416 32.600 0.034 0.000 1.353 16 M HN 0.336 nan 8.290 nan 0.000 0.410 17 A N -0.183 122.661 122.820 0.039 0.000 2.070 17 A HA -0.219 4.099 4.320 -0.004 0.000 0.220 17 A C 2.014 179.623 177.584 0.040 0.000 1.159 17 A CA 1.678 53.737 52.037 0.037 0.000 0.656 17 A CB -0.907 18.108 19.000 0.026 0.000 0.800 17 A HN 0.784 nan 8.150 nan 0.000 0.453 18 Q N -0.339 119.486 119.800 0.043 0.000 2.291 18 Q HA -0.084 4.254 4.340 -0.004 0.000 0.205 18 Q C 1.660 177.696 176.000 0.061 0.000 0.970 18 Q CA 1.109 56.936 55.803 0.039 0.000 0.876 18 Q CB -0.205 28.555 28.738 0.037 0.000 0.935 18 Q HN 0.774 nan 8.270 nan 0.000 0.455 19 I N 0.508 121.143 120.570 0.108 0.000 2.235 19 I HA -0.220 3.948 4.170 -0.004 0.000 0.241 19 I C 1.578 177.807 176.117 0.187 0.000 1.085 19 I CA 0.833 62.261 61.300 0.213 0.000 1.378 19 I CB -0.375 37.756 38.000 0.219 0.000 1.076 19 I HN 0.112 nan 8.210 nan 0.000 0.415 20 D N 1.755 122.227 120.400 0.120 0.000 2.172 20 D HA -0.232 4.406 4.640 -0.004 0.000 0.196 20 D C 2.300 178.634 176.300 0.057 0.000 0.999 20 D CA 2.112 56.168 54.000 0.093 0.000 0.856 20 D CB -0.311 40.525 40.800 0.060 0.000 0.934 20 D HN 0.384 nan 8.370 nan 0.000 0.453 21 K N 1.407 121.824 120.400 0.028 0.000 1.973 21 K HA -0.133 4.184 4.320 -0.004 0.000 0.212 21 K C 1.934 178.491 176.600 -0.071 0.000 1.047 21 K CA 1.418 57.697 56.287 -0.014 0.000 0.937 21 K CB -1.197 31.293 32.500 -0.016 0.000 0.721 21 K HN 0.124 nan 8.250 nan 0.000 0.440 22 N N -0.847 117.776 118.700 -0.129 0.000 2.149 22 N HA -0.060 4.678 4.740 -0.004 0.000 0.188 22 N C 1.481 176.581 175.510 -0.685 0.000 1.019 22 N CA 1.925 54.721 53.050 -0.423 0.000 0.857 22 N CB -0.103 38.051 38.487 -0.555 0.000 0.997 22 N HN 0.524 nan 8.380 nan 0.000 0.426 23 F N -1.174 118.784 119.950 0.013 0.000 2.699 23 F HA 0.397 4.922 4.527 -0.003 0.000 0.295 23 F C 1.185 176.996 175.800 0.018 0.000 1.052 23 F CA 0.058 58.067 58.000 0.015 0.000 1.239 23 F CB 0.805 39.814 39.000 0.016 0.000 1.018 23 F HN -0.083 nan 8.300 nan 0.000 0.627 24 G N -0.408 108.503 108.800 0.185 0.000 2.325 24 G HA2 0.351 4.309 3.960 -0.004 0.000 0.297 24 G HA3 0.351 4.309 3.960 -0.004 0.000 0.297 24 G C 0.287 175.239 174.900 0.087 0.000 1.448 24 G CA -0.225 44.944 45.100 0.114 0.000 0.838 24 G HN 0.041 nan 8.290 nan 0.000 0.579 25 K N -0.588 119.848 120.400 0.060 0.000 2.015 25 K HA 0.144 4.462 4.320 -0.004 0.000 0.216 25 K C 1.966 178.593 176.600 0.045 0.000 1.052 25 K CA 2.582 58.896 56.287 0.045 0.000 0.937 25 K CB -0.768 31.752 32.500 0.034 0.000 0.719 25 K HN 2.152 nan 8.250 nan 0.000 0.446 26 G N -0.607 108.219 108.800 0.043 0.000 4.331 26 G HA2 0.365 4.323 3.960 -0.004 0.000 0.299 26 G HA3 0.365 4.323 3.960 -0.004 0.000 0.299 26 G C 1.014 175.934 174.900 0.035 0.000 1.158 26 G CA 0.663 45.783 45.100 0.034 0.000 0.916 26 G HN 0.357 nan 8.290 nan 0.000 0.553 27 S N -0.379 115.353 115.700 0.054 0.000 2.400 27 S HA -0.075 4.393 4.470 -0.004 0.000 0.232 27 S C 1.003 175.616 174.600 0.021 0.000 1.025 27 S CA 0.783 59.008 58.200 0.042 0.000 0.993 27 S CB 0.115 63.361 63.200 0.076 0.000 0.808 27 S HN 0.187 nan 8.310 nan 0.000 0.478 28 V N 2.431 122.365 119.914 0.033 0.000 2.357 28 V HA 0.400 4.518 4.120 -0.004 0.000 0.281 28 V C -0.451 175.661 176.094 0.030 0.000 1.015 28 V CA -0.193 62.124 62.300 0.027 0.000 0.827 28 V CB 1.131 32.973 31.823 0.030 0.000 1.018 28 V HN 0.290 nan 8.190 nan 0.000 0.432 29 M N 3.601 123.219 119.600 0.030 0.000 2.528 29 M HA 0.602 5.080 4.480 -0.004 0.000 0.318 29 M C -0.045 176.277 176.300 0.037 0.000 1.195 29 M CA -0.663 54.655 55.300 0.030 0.000 1.000 29 M CB 2.326 34.941 32.600 0.025 0.000 1.615 29 M HN 0.478 nan 8.290 nan 0.000 0.469 30 R N 1.833 122.354 120.500 0.035 0.000 2.288 30 R HA 0.355 4.692 4.340 -0.004 0.000 0.326 30 R C 0.460 176.785 176.300 0.043 0.000 0.959 30 R CA -0.290 55.831 56.100 0.036 0.000 0.834 30 R CB 0.534 30.851 30.300 0.028 0.000 1.157 30 R HN 0.833 nan 8.270 nan 0.000 0.470 31 L N 3.041 124.299 121.223 0.057 0.000 2.230 31 L HA -0.255 4.082 4.340 -0.004 0.000 0.217 31 L C 2.006 178.908 176.870 0.054 0.000 1.090 31 L CA 1.921 56.804 54.840 0.071 0.000 0.771 31 L CB -0.252 41.859 42.059 0.086 0.000 0.892 31 L HN 0.883 nan 8.230 nan 0.000 0.438 32 G N -1.580 107.244 108.800 0.039 0.000 2.492 32 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.214 32 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.214 32 G C 0.515 175.432 174.900 0.028 0.000 1.147 32 G CA -0.367 44.753 45.100 0.032 0.000 0.809 32 G HN 0.299 nan 8.290 nan 0.000 0.533 33 E N 0.412 120.628 120.200 0.027 0.000 2.892 33 E HA -0.076 4.272 4.350 -0.004 0.000 0.273 33 E C 0.037 176.650 176.600 0.022 0.000 0.921 33 E CA 0.510 56.923 56.400 0.023 0.000 0.968 33 E CB 0.243 29.957 29.700 0.023 0.000 0.941 33 E HN 0.388 nan 8.360 nan 0.000 0.492 34 E N 2.075 122.287 120.200 0.019 0.000 2.585 34 E HA 0.064 4.412 4.350 -0.004 0.000 0.206 34 E C -0.409 176.201 176.600 0.016 0.000 1.007 34 E CA -0.250 56.161 56.400 0.019 0.000 1.028 34 E CB 0.599 30.310 29.700 0.019 0.000 1.087 34 E HN 0.411 nan 8.360 nan 0.000 0.455 35 V N -1.083 118.840 119.914 0.016 0.000 2.720 35 V HA 0.403 4.520 4.120 -0.004 0.000 0.307 35 V C 0.048 176.149 176.094 0.012 0.000 1.071 35 V CA -0.003 62.305 62.300 0.014 0.000 1.199 35 V CB 0.533 32.364 31.823 0.014 0.000 0.900 35 V HN 0.282 nan 8.190 nan 0.000 0.494 36 R N 2.034 122.540 120.500 0.011 0.000 2.510 36 R HA 0.840 5.178 4.340 -0.004 0.000 0.287 36 R C -0.368 175.937 176.300 0.008 0.000 1.084 36 R CA 0.276 56.382 56.100 0.009 0.000 0.934 36 R CB 1.013 31.319 30.300 0.010 0.000 1.201 36 R HN 2.338 nan 8.270 nan 0.000 0.431 37 Q N 0.251 120.056 119.800 0.007 0.000 2.687 37 Q HA 0.880 5.218 4.340 -0.004 0.000 0.295 37 Q C -1.211 174.793 176.000 0.006 0.000 0.920 37 Q CA 0.271 56.078 55.803 0.007 0.000 0.766 37 Q CB 0.392 29.135 28.738 0.009 0.000 1.467 37 Q HN 2.208 nan 8.270 nan 0.000 0.415 38 P HA -0.260 nan 4.420 nan 0.000 0.236 38 P C 0.990 178.291 177.300 0.002 0.000 0.563 38 P CA 3.919 67.022 63.100 0.005 0.000 1.115 38 P CB -2.068 29.636 31.700 0.006 0.000 0.560 39 I N -4.352 116.218 120.570 0.001 0.000 4.909 39 I HA -0.333 3.835 4.170 -0.004 0.000 0.038 39 I C 0.990 177.106 176.117 -0.003 0.000 0.635 39 I CA 2.326 63.626 61.300 -0.001 0.000 0.199 39 I CB -2.080 35.919 38.000 -0.002 0.000 0.317 39 I HN 1.568 nan 8.210 nan 0.000 0.150 40 S N 0.264 115.961 115.700 -0.004 0.000 3.829 40 S HA -0.025 4.443 4.470 -0.004 0.000 0.461 40 S C -0.634 173.961 174.600 -0.008 0.000 0.849 40 S CA 0.432 58.629 58.200 -0.006 0.000 1.323 40 S CB -1.130 62.068 63.200 -0.003 0.000 0.872 40 S HN 1.887 nan 8.310 nan 0.000 0.613 41 V N 1.465 121.372 119.914 -0.011 0.000 3.019 41 V HA 0.851 4.968 4.120 -0.004 0.000 0.317 41 V C 0.117 176.201 176.094 -0.017 0.000 1.094 41 V CA -1.102 61.190 62.300 -0.014 0.000 1.000 41 V CB 2.137 33.951 31.823 -0.015 0.000 1.060 41 V HN 0.456 nan 8.190 nan 0.000 0.443 42 I N 2.768 123.326 120.570 -0.020 0.000 2.405 42 I HA 0.434 4.601 4.170 -0.004 0.000 0.280 42 I C -2.429 173.671 176.117 -0.028 0.000 1.027 42 I CA -1.976 59.311 61.300 -0.021 0.000 1.161 42 I CB 1.674 39.662 38.000 -0.019 0.000 1.300 42 I HN 0.482 nan 8.210 nan 0.000 0.463 43 P HA -0.078 nan 4.420 nan 0.000 0.266 43 P C 0.809 178.072 177.300 -0.061 0.000 1.186 43 P CA 0.361 63.431 63.100 -0.051 0.000 0.767 43 P CB 0.484 32.150 31.700 -0.056 0.000 0.820 44 T N -0.863 113.637 114.554 -0.090 0.000 3.186 44 T HA 0.279 4.627 4.350 -0.004 0.000 0.257 44 T C 1.362 175.913 174.700 -0.248 0.000 1.029 44 T CA 0.240 62.268 62.100 -0.119 0.000 0.916 44 T CB -1.060 67.746 68.868 -0.104 0.000 1.041 44 T HN 0.641 nan 8.240 nan 0.000 0.562 45 G N 1.011 109.676 108.800 -0.225 0.000 2.200 45 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.267 45 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.267 45 G C 0.213 174.885 174.900 -0.381 0.000 0.993 45 G CA 0.474 45.380 45.100 -0.322 0.000 0.701 45 G HN 1.102 nan 8.290 nan 0.000 0.524 46 S N -0.330 115.183 115.700 -0.311 0.000 2.622 46 S HA 0.503 4.971 4.470 -0.004 0.000 0.283 46 S C 1.358 175.876 174.600 -0.136 0.000 1.197 46 S CA 0.066 58.098 58.200 -0.279 0.000 1.146 46 S CB 0.505 63.471 63.200 -0.389 0.000 1.007 46 S HN 0.953 nan 8.310 nan 0.000 0.478 47 I N 5.745 126.241 120.570 -0.123 0.000 2.091 47 I HA -0.221 3.947 4.170 -0.004 0.000 0.240 47 I C 2.323 178.406 176.117 -0.056 0.000 1.046 47 I CA 2.852 64.095 61.300 -0.095 0.000 1.306 47 I CB -1.106 36.823 38.000 -0.118 0.000 1.018 47 I HN 0.819 nan 8.210 nan 0.000 0.404 48 S N 1.080 116.761 115.700 -0.031 0.000 2.404 48 S HA -0.350 4.118 4.470 -0.004 0.000 0.230 48 S C 2.185 176.810 174.600 0.042 0.000 1.046 48 S CA 2.089 60.294 58.200 0.009 0.000 1.135 48 S CB -1.682 61.560 63.200 0.070 0.000 1.056 48 S HN 0.629 nan 8.310 nan 0.000 0.426 49 L N 1.888 123.178 121.223 0.112 0.000 2.043 49 L HA -0.238 4.099 4.340 -0.004 0.000 0.212 49 L C 2.287 179.177 176.870 0.033 0.000 1.075 49 L CA 2.340 57.247 54.840 0.111 0.000 0.752 49 L CB -0.770 41.405 42.059 0.193 0.000 0.891 49 L HN 0.247 nan 8.230 nan 0.000 0.432 50 D N -0.386 120.012 120.400 -0.003 0.000 2.127 50 D HA -0.230 4.407 4.640 -0.004 0.000 0.190 50 D C 2.233 178.528 176.300 -0.008 0.000 1.000 50 D CA 2.315 56.303 54.000 -0.021 0.000 0.839 50 D CB -0.502 40.273 40.800 -0.043 0.000 0.955 50 D HN 0.477 nan 8.370 nan 0.000 0.446 51 V N -0.663 119.249 119.914 -0.003 0.000 2.407 51 V HA -0.143 3.975 4.120 -0.004 0.000 0.248 51 V C 2.320 178.422 176.094 0.014 0.000 1.055 51 V CA 2.005 64.311 62.300 0.010 0.000 1.049 51 V CB -1.136 30.701 31.823 0.024 0.000 0.662 51 V HN 0.159 nan 8.190 nan 0.000 0.455 52 A N 1.152 123.982 122.820 0.016 0.000 1.958 52 A HA -0.202 4.115 4.320 -0.004 0.000 0.221 52 A C 2.229 179.812 177.584 -0.001 0.000 1.178 52 A CA 2.638 54.684 52.037 0.014 0.000 0.642 52 A CB -0.866 18.145 19.000 0.018 0.000 0.816 52 A HN 0.660 nan 8.150 nan 0.000 0.453 53 L N -2.138 119.082 121.223 -0.006 0.000 2.201 53 L HA 0.088 4.426 4.340 -0.004 0.000 0.212 53 L C 2.188 179.049 176.870 -0.015 0.000 1.105 53 L CA 0.938 55.767 54.840 -0.018 0.000 0.775 53 L CB -0.407 41.641 42.059 -0.018 0.000 0.913 53 L HN 0.640 nan 8.230 nan 0.000 0.440 54 G N 0.561 109.359 108.800 -0.004 0.000 2.284 54 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.230 54 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.230 54 G C 0.806 175.706 174.900 0.001 0.000 1.021 54 G CA 0.306 45.407 45.100 0.002 0.000 0.619 54 G HN 0.447 nan 8.290 nan 0.000 0.510 55 I N -2.477 118.090 120.570 -0.005 0.000 3.936 55 I HA 0.623 4.791 4.170 -0.004 0.000 0.330 55 I C 1.518 177.630 176.117 -0.009 0.000 1.509 55 I CA 0.446 61.743 61.300 -0.005 0.000 1.126 55 I CB 0.553 38.549 38.000 -0.006 0.000 1.115 55 I HN 1.231 nan 8.210 nan 0.000 0.424 56 G N 0.929 109.723 108.800 -0.010 0.000 2.155 56 G HA2 -0.002 3.956 3.960 -0.004 0.000 0.257 56 G HA3 -0.002 3.956 3.960 -0.004 0.000 0.257 56 G C 0.407 175.292 174.900 -0.024 0.000 0.983 56 G CA 0.005 45.095 45.100 -0.017 0.000 0.676 56 G HN 1.360 nan 8.290 nan 0.000 0.528 57 G N -1.694 107.093 108.800 -0.022 0.000 2.337 57 G HA2 0.506 4.464 3.960 -0.004 0.000 0.298 57 G HA3 0.506 4.464 3.960 -0.004 0.000 0.298 57 G C -0.454 174.433 174.900 -0.022 0.000 1.335 57 G CA -0.530 44.554 45.100 -0.026 0.000 0.875 57 G HN 0.971 nan 8.290 nan 0.000 0.579 58 L N 1.856 123.066 121.223 -0.023 0.000 2.513 58 L HA 0.279 4.616 4.340 -0.004 0.000 0.272 58 L C -1.616 175.243 176.870 -0.017 0.000 1.187 58 L CA -1.250 53.578 54.840 -0.021 0.000 0.895 58 L CB 0.319 42.364 42.059 -0.023 0.000 1.147 58 L HN 0.304 nan 8.230 nan 0.000 0.483 59 P HA 0.057 nan 4.420 nan 0.000 0.271 59 P C -0.525 176.770 177.300 -0.008 0.000 1.233 59 P CA -0.218 62.877 63.100 -0.009 0.000 0.764 59 P CB 0.744 32.441 31.700 -0.005 0.000 0.825 60 R N 2.744 123.239 120.500 -0.009 0.000 2.594 60 R HA 0.349 4.686 4.340 -0.004 0.000 0.272 60 R C 1.138 177.435 176.300 -0.004 0.000 1.074 60 R CA 0.957 57.051 56.100 -0.010 0.000 1.105 60 R CB -0.250 30.044 30.300 -0.011 0.000 1.008 60 R HN 0.798 nan 8.270 nan 0.000 0.472 61 G N 2.209 111.006 108.800 -0.005 0.000 2.132 61 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.228 61 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.228 61 G C -0.309 174.600 174.900 0.014 0.000 1.000 61 G CA 0.214 45.316 45.100 0.003 0.000 0.693 61 G HN 0.558 nan 8.290 nan 0.000 0.515 62 R N -1.246 119.262 120.500 0.013 0.000 2.698 62 R HA 0.631 4.969 4.340 -0.004 0.000 0.275 62 R C -0.123 176.200 176.300 0.038 0.000 1.001 62 R CA -0.587 55.532 56.100 0.033 0.000 0.896 62 R CB 1.922 32.239 30.300 0.029 0.000 1.218 62 R HN 0.232 nan 8.270 nan 0.000 0.462 63 V N 5.226 125.188 119.914 0.081 0.000 2.470 63 V HA 0.309 4.427 4.120 -0.004 0.000 0.276 63 V C 0.299 176.468 176.094 0.126 0.000 1.040 63 V CA 0.109 62.486 62.300 0.128 0.000 1.008 63 V CB 0.423 32.383 31.823 0.229 0.000 0.990 63 V HN 0.540 nan 8.190 nan 0.000 0.477 64 I N 4.379 125.008 120.570 0.099 0.000 2.493 64 I HA 0.518 4.686 4.170 -0.004 0.000 0.298 64 I C 0.038 176.234 176.117 0.131 0.000 0.998 64 I CA -0.508 60.836 61.300 0.073 0.000 1.137 64 I CB 2.077 40.083 38.000 0.011 0.000 1.310 64 I HN 0.619 nan 8.210 nan 0.000 0.445 65 E N 5.955 126.210 120.200 0.092 0.000 2.207 65 E HA 0.653 5.001 4.350 -0.004 0.000 0.270 65 E C -1.348 175.251 176.600 -0.002 0.000 0.927 65 E CA -0.627 55.838 56.400 0.107 0.000 0.799 65 E CB 1.968 31.731 29.700 0.105 0.000 1.172 65 E HN 0.511 nan 8.360 nan 0.000 0.404 66 I N 5.287 125.867 120.570 0.017 0.000 2.603 66 I HA 0.183 4.351 4.170 -0.004 0.000 0.276 66 I C -1.016 175.114 176.117 0.022 0.000 1.133 66 I CA -0.789 60.477 61.300 -0.058 0.000 1.070 66 I CB 0.286 38.279 38.000 -0.010 0.000 1.215 66 I HN 0.486 nan 8.210 nan 0.000 0.487 67 Y N 3.868 124.187 120.300 0.032 0.000 2.518 67 Y HA 0.983 5.533 4.550 0.000 0.000 0.332 67 Y C 0.501 176.416 175.900 0.025 0.000 1.276 67 Y CA -1.603 56.512 58.100 0.026 0.000 1.418 67 Y CB 0.570 39.038 38.460 0.015 0.000 1.527 67 Y HN 0.521 nan 8.280 nan 0.000 0.549 68 G N -0.437 108.595 108.800 0.387 0.000 2.321 68 G HA2 0.310 4.268 3.960 -0.004 0.000 0.339 68 G HA3 0.310 4.268 3.960 -0.004 0.000 0.339 68 G C -3.486 171.489 174.900 0.125 0.000 1.518 68 G CA -1.277 43.967 45.100 0.241 0.000 0.994 68 G HN 0.541 nan 8.290 nan 0.000 0.668 69 P HA 0.314 nan 4.420 nan 0.000 0.282 69 P C 0.171 177.499 177.300 0.046 0.000 1.286 69 P CA -0.130 62.998 63.100 0.048 0.000 0.777 69 P CB 0.425 32.145 31.700 0.035 0.000 1.184 70 E N -0.491 119.728 120.200 0.031 0.000 2.374 70 E HA 0.222 4.570 4.350 -0.004 0.000 0.260 70 E C 0.765 177.380 176.600 0.026 0.000 1.101 70 E CA 0.376 56.791 56.400 0.026 0.000 0.907 70 E CB 0.033 29.742 29.700 0.016 0.000 1.014 70 E HN 0.425 nan 8.360 nan 0.000 0.427 71 S N 0.437 116.150 115.700 0.021 0.000 2.675 71 S HA -0.284 4.184 4.470 -0.004 0.000 0.258 71 S C 1.371 175.994 174.600 0.038 0.000 1.282 71 S CA 1.483 59.696 58.200 0.022 0.000 1.471 71 S CB -1.498 61.713 63.200 0.019 0.000 1.848 71 S HN 0.489 nan 8.310 nan 0.000 0.655 72 S N 0.406 116.133 115.700 0.046 0.000 2.440 72 S HA 0.203 4.671 4.470 -0.004 0.000 0.240 72 S C 1.934 176.586 174.600 0.086 0.000 1.014 72 S CA 1.564 59.801 58.200 0.062 0.000 0.980 72 S CB -0.768 62.472 63.200 0.066 0.000 0.775 72 S HN 2.102 nan 8.310 nan 0.000 0.499 73 G N 0.662 109.511 108.800 0.081 0.000 2.144 73 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.218 73 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.218 73 G C 0.703 175.671 174.900 0.114 0.000 0.988 73 G CA 0.511 45.679 45.100 0.113 0.000 0.659 73 G HN 0.490 nan 8.290 nan 0.000 0.522 74 K N -0.077 120.375 120.400 0.086 0.000 1.991 74 K HA -0.043 4.275 4.320 -0.004 0.000 0.212 74 K C 2.614 179.251 176.600 0.062 0.000 1.049 74 K CA 1.945 58.278 56.287 0.078 0.000 0.932 74 K CB -0.572 31.969 32.500 0.068 0.000 0.717 74 K HN 0.288 nan 8.250 nan 0.000 0.441 75 T N 1.176 115.757 114.554 0.045 0.000 2.624 75 T HA -0.224 4.124 4.350 -0.004 0.000 0.268 75 T C 1.951 176.679 174.700 0.046 0.000 1.041 75 T CA 2.258 64.384 62.100 0.042 0.000 1.159 75 T CB -0.781 68.098 68.868 0.019 0.000 0.863 75 T HN 0.358 nan 8.240 nan 0.000 0.434 76 T N 1.939 116.517 114.554 0.040 0.000 2.624 76 T HA -0.163 4.185 4.350 -0.004 0.000 0.268 76 T C 2.102 176.863 174.700 0.102 0.000 1.041 76 T CA 1.512 63.660 62.100 0.081 0.000 1.159 76 T CB -0.928 68.031 68.868 0.151 0.000 0.863 76 T HN 0.168 nan 8.240 nan 0.000 0.434 77 V N 1.853 121.838 119.914 0.118 0.000 2.219 77 V HA -0.255 3.862 4.120 -0.004 0.000 0.248 77 V C 2.944 179.093 176.094 0.092 0.000 1.053 77 V CA 2.007 64.371 62.300 0.106 0.000 1.009 77 V CB -1.432 30.440 31.823 0.081 0.000 0.636 77 V HN 0.614 nan 8.190 nan 0.000 0.445 78 A N -0.416 122.436 122.820 0.053 0.000 1.903 78 A HA -0.265 4.053 4.320 -0.004 0.000 0.219 78 A C 2.215 179.824 177.584 0.042 0.000 1.191 78 A CA 2.458 54.508 52.037 0.021 0.000 0.638 78 A CB -0.754 18.236 19.000 -0.016 0.000 0.823 78 A HN 0.526 nan 8.150 nan 0.000 0.451 79 L N -1.852 119.408 121.223 0.061 0.000 2.012 79 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 79 L C 2.735 179.625 176.870 0.032 0.000 1.073 79 L CA 1.628 56.505 54.840 0.061 0.000 0.748 79 L CB -0.908 41.179 42.059 0.046 0.000 0.891 79 L HN 0.495 nan 8.230 nan 0.000 0.431 80 H N 0.034 119.117 119.070 0.022 0.000 2.319 80 H HA -0.183 4.371 4.556 -0.004 0.000 0.297 80 H C 2.246 177.559 175.328 -0.025 0.000 1.097 80 H CA 1.662 57.699 56.048 -0.018 0.000 1.285 80 H CB -0.127 29.596 29.762 -0.064 0.000 1.368 80 H HN 0.360 nan 8.280 nan 0.000 0.495 81 A N 0.294 123.181 122.820 0.111 0.000 1.986 81 A HA -0.142 4.175 4.320 -0.004 0.000 0.220 81 A C 2.879 180.481 177.584 0.030 0.000 1.171 81 A CA 1.818 53.880 52.037 0.042 0.000 0.640 81 A CB -0.780 18.227 19.000 0.012 0.000 0.811 81 A HN 0.259 nan 8.150 nan 0.000 0.451 82 V N -0.537 119.400 119.914 0.038 0.000 2.453 82 V HA -0.154 3.963 4.120 -0.004 0.000 0.247 82 V C 3.008 179.121 176.094 0.031 0.000 1.048 82 V CA 1.566 63.886 62.300 0.033 0.000 1.049 82 V CB -1.174 30.682 31.823 0.055 0.000 0.672 82 V HN 0.627 nan 8.190 nan 0.000 0.457 83 A N 0.781 123.624 122.820 0.039 0.000 1.859 83 A HA -0.281 4.037 4.320 -0.004 0.000 0.217 83 A C 2.121 179.720 177.584 0.025 0.000 1.198 83 A CA 2.316 54.372 52.037 0.032 0.000 0.629 83 A CB -0.807 18.224 19.000 0.052 0.000 0.830 83 A HN 0.607 nan 8.150 nan 0.000 0.446 84 N N 0.253 118.971 118.700 0.031 0.000 2.025 84 N HA -0.182 4.556 4.740 -0.004 0.000 0.194 84 N C 1.974 177.485 175.510 0.003 0.000 1.044 84 N CA 1.706 54.762 53.050 0.010 0.000 0.851 84 N CB -0.605 37.882 38.487 0.001 0.000 1.036 84 N HN 0.473 nan 8.380 nan 0.000 0.422 85 A N 1.041 123.863 122.820 0.003 0.000 2.084 85 A HA -0.197 4.120 4.320 -0.004 0.000 0.221 85 A C 2.050 179.633 177.584 -0.001 0.000 1.161 85 A CA 1.484 53.519 52.037 -0.002 0.000 0.653 85 A CB -0.300 18.697 19.000 -0.004 0.000 0.802 85 A HN 0.441 nan 8.150 nan 0.000 0.457 86 Q N -1.891 117.910 119.800 0.003 0.000 2.442 86 Q HA 0.254 4.592 4.340 -0.004 0.000 0.228 86 Q C 1.934 177.934 176.000 -0.001 0.000 0.902 86 Q CA 0.518 56.322 55.803 0.002 0.000 0.933 86 Q CB 0.020 28.761 28.738 0.006 0.000 1.071 86 Q HN 0.580 nan 8.270 nan 0.000 0.562 87 A N 0.683 123.503 122.820 -0.000 0.000 2.263 87 A HA 0.191 4.509 4.320 -0.004 0.000 0.205 87 A C 1.283 178.863 177.584 -0.006 0.000 1.226 87 A CA 1.075 53.110 52.037 -0.004 0.000 0.810 87 A CB -0.275 18.724 19.000 -0.003 0.000 0.784 87 A HN 0.271 nan 8.150 nan 0.000 0.486 88 A N -1.657 121.160 122.820 -0.006 0.000 2.569 88 A HA 0.505 4.823 4.320 -0.004 0.000 0.284 88 A C 1.076 178.657 177.584 -0.006 0.000 0.948 88 A CA 0.570 52.602 52.037 -0.007 0.000 1.007 88 A CB -0.715 18.280 19.000 -0.008 0.000 1.232 88 A HN 1.842 nan 8.150 nan 0.000 0.530 89 G N -0.353 108.444 108.800 -0.005 0.000 2.385 89 G HA2 0.235 4.193 3.960 -0.004 0.000 0.294 89 G HA3 0.235 4.193 3.960 -0.004 0.000 0.294 89 G C 0.403 175.300 174.900 -0.005 0.000 1.070 89 G CA 0.394 45.491 45.100 -0.005 0.000 1.172 89 G HN 1.614 nan 8.290 nan 0.000 0.516 90 G N -0.835 107.963 108.800 -0.004 0.000 2.533 90 G HA2 0.744 4.702 3.960 -0.004 0.000 0.304 90 G HA3 0.744 4.702 3.960 -0.004 0.000 0.304 90 G C -0.348 174.551 174.900 -0.002 0.000 1.263 90 G CA -1.194 43.903 45.100 -0.004 0.000 0.964 90 G HN 0.692 nan 8.290 nan 0.000 0.479 91 I N 1.424 121.992 120.570 -0.004 0.000 2.330 91 I HA 0.490 4.657 4.170 -0.004 0.000 0.289 91 I C 0.537 176.654 176.117 0.000 0.000 1.001 91 I CA -0.670 60.629 61.300 -0.001 0.000 1.193 91 I CB 1.740 39.738 38.000 -0.003 0.000 1.345 91 I HN 0.518 nan 8.210 nan 0.000 0.461 92 A N 5.415 128.241 122.820 0.010 0.000 2.306 92 A HA 0.885 5.203 4.320 -0.004 0.000 0.314 92 A C -0.287 177.317 177.584 0.033 0.000 1.164 92 A CA -0.451 51.597 52.037 0.019 0.000 0.822 92 A CB 1.086 20.109 19.000 0.039 0.000 1.130 92 A HN 0.806 nan 8.150 nan 0.000 0.496 93 A N 1.543 124.378 122.820 0.025 0.000 2.359 93 A HA 0.678 4.996 4.320 -0.004 0.000 0.303 93 A C -1.363 176.255 177.584 0.057 0.000 1.066 93 A CA -0.308 51.752 52.037 0.039 0.000 0.730 93 A CB 0.616 19.614 19.000 -0.003 0.000 1.211 93 A HN 0.980 nan 8.150 nan 0.000 0.439 94 F N 4.035 123.966 119.950 -0.033 0.000 2.449 94 F HA 0.557 5.081 4.527 -0.005 0.000 0.342 94 F C -0.373 175.415 175.800 -0.019 0.000 1.127 94 F CA -1.257 56.725 58.000 -0.029 0.000 0.975 94 F CB 1.442 40.430 39.000 -0.021 0.000 1.146 94 F HN 0.401 nan 8.300 nan 0.000 0.444 95 I N 4.781 125.395 120.570 0.072 0.000 2.318 95 I HA 0.090 4.257 4.170 -0.004 0.000 0.285 95 I C -0.151 176.108 176.117 0.238 0.000 1.127 95 I CA -0.474 60.900 61.300 0.123 0.000 1.243 95 I CB -0.289 37.712 38.000 0.002 0.000 1.498 95 I HN 0.501 nan 8.210 nan 0.000 0.535 96 D N 4.222 124.895 120.400 0.455 0.000 2.417 96 D HA 0.345 4.983 4.640 -0.004 0.000 0.250 96 D C 0.742 177.236 176.300 0.324 0.000 1.166 96 D CA 0.255 54.521 54.000 0.443 0.000 0.881 96 D CB 1.195 42.165 40.800 0.283 0.000 1.164 96 D HN 0.596 nan 8.370 nan 0.000 0.467 97 A N 3.889 126.867 122.820 0.263 0.000 2.653 97 A HA 0.122 4.439 4.320 -0.004 0.000 0.248 97 A C 1.221 178.755 177.584 -0.085 0.000 1.211 97 A CA -0.335 51.794 52.037 0.152 0.000 0.991 97 A CB 0.365 19.421 19.000 0.095 0.000 1.252 97 A HN 0.539 nan 8.150 nan 0.000 0.593 98 E N -0.066 120.123 120.200 -0.017 0.000 2.399 98 E HA 0.095 4.442 4.350 -0.004 0.000 0.205 98 E C -0.740 175.763 176.600 -0.162 0.000 0.906 98 E CA 0.315 56.631 56.400 -0.140 0.000 0.998 98 E CB -0.160 29.543 29.700 0.006 0.000 1.002 98 E HN 0.794 nan 8.360 nan 0.000 0.501 99 H N -0.345 118.750 119.070 0.043 0.000 2.680 99 H HA -0.174 4.381 4.556 -0.002 0.000 0.328 99 H C 0.483 175.805 175.328 -0.010 0.000 1.139 99 H CA 0.011 56.062 56.048 0.004 0.000 1.124 99 H CB -1.300 28.462 29.762 0.001 0.000 1.584 99 H HN 0.251 nan 8.280 nan 0.000 0.410 100 A N 0.858 123.726 122.820 0.080 0.000 2.377 100 A HA 0.199 4.517 4.320 -0.004 0.000 0.209 100 A C 0.713 178.283 177.584 -0.024 0.000 1.359 100 A CA -0.304 51.746 52.037 0.022 0.000 1.026 100 A CB 0.672 19.681 19.000 0.014 0.000 1.224 100 A HN 0.257 nan 8.150 nan 0.000 0.528 101 L N 1.705 122.897 121.223 -0.051 0.000 2.653 101 L HA 0.170 4.508 4.340 -0.004 0.000 0.288 101 L C -0.695 176.102 176.870 -0.121 0.000 1.243 101 L CA 0.724 55.480 54.840 -0.140 0.000 0.906 101 L CB -0.077 41.787 42.059 -0.324 0.000 1.154 101 L HN 0.293 nan 8.230 nan 0.000 0.498 102 D N 6.133 126.464 120.400 -0.115 0.000 2.471 102 D HA 0.409 5.047 4.640 -0.004 0.000 0.245 102 D C -2.027 174.253 176.300 -0.034 0.000 1.116 102 D CA -1.943 52.018 54.000 -0.065 0.000 0.853 102 D CB 1.869 42.642 40.800 -0.046 0.000 1.123 102 D HN 0.299 nan 8.370 nan 0.000 0.540 103 P HA -0.126 nan 4.420 nan 0.000 0.214 103 P C 1.162 178.470 177.300 0.012 0.000 1.163 103 P CA 0.855 63.937 63.100 -0.030 0.000 0.883 103 P CB 0.417 32.090 31.700 -0.044 0.000 0.788 104 E N -1.098 119.115 120.200 0.021 0.000 2.065 104 E HA -0.253 4.094 4.350 -0.004 0.000 0.201 104 E C 2.081 178.716 176.600 0.057 0.000 1.016 104 E CA 1.567 57.984 56.400 0.028 0.000 0.818 104 E CB -1.261 28.456 29.700 0.029 0.000 0.749 104 E HN 0.417 nan 8.360 nan 0.000 0.453 105 Y N 1.029 121.301 120.300 -0.047 0.000 2.070 105 Y HA -0.268 4.280 4.550 -0.003 0.000 0.280 105 Y C 2.395 178.253 175.900 -0.069 0.000 1.148 105 Y CA 2.108 60.177 58.100 -0.052 0.000 1.125 105 Y CB -0.402 38.031 38.460 -0.046 0.000 0.975 105 Y HN 0.057 nan 8.280 nan 0.000 0.492 106 A N 0.868 123.841 122.820 0.255 0.000 1.859 106 A HA -0.373 3.945 4.320 -0.004 0.000 0.218 106 A C 2.265 179.852 177.584 0.004 0.000 1.209 106 A CA 3.438 55.545 52.037 0.117 0.000 0.639 106 A CB -1.759 17.267 19.000 0.044 0.000 0.835 106 A HN 0.538 nan 8.150 nan 0.000 0.450 107 K N -0.088 120.307 120.400 -0.008 0.000 2.293 107 K HA -0.157 4.161 4.320 -0.004 0.000 0.204 107 K C 1.893 178.459 176.600 -0.056 0.000 1.045 107 K CA 2.323 58.592 56.287 -0.030 0.000 0.933 107 K CB -0.741 31.744 32.500 -0.025 0.000 0.736 107 K HN 0.659 nan 8.250 nan 0.000 0.463 108 K N -0.360 119.985 120.400 -0.092 0.000 2.444 108 K HA 0.244 4.562 4.320 -0.004 0.000 0.193 108 K C 1.137 177.641 176.600 -0.160 0.000 1.024 108 K CA 0.106 56.312 56.287 -0.136 0.000 1.077 108 K CB -0.032 32.349 32.500 -0.198 0.000 0.833 108 K HN 0.409 nan 8.250 nan 0.000 0.517 109 L N -1.515 119.622 121.223 -0.143 0.000 2.731 109 L HA 0.254 4.591 4.340 -0.004 0.000 0.240 109 L C 0.925 177.762 176.870 -0.055 0.000 1.120 109 L CA 0.436 55.187 54.840 -0.148 0.000 0.913 109 L CB 0.995 42.879 42.059 -0.291 0.000 1.213 109 L HN 0.415 nan 8.230 nan 0.000 0.515 110 G N 0.058 108.833 108.800 -0.042 0.000 2.192 110 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.193 110 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.193 110 G C 0.123 175.016 174.900 -0.011 0.000 0.999 110 G CA -0.260 44.830 45.100 -0.017 0.000 0.659 110 G HN -0.006 nan 8.290 nan 0.000 0.503 111 V N 1.361 121.265 119.914 -0.016 0.000 2.637 111 V HA 0.393 4.511 4.120 -0.004 0.000 0.296 111 V C 0.526 176.615 176.094 -0.008 0.000 1.046 111 V CA 0.351 62.648 62.300 -0.005 0.000 1.066 111 V CB 1.666 33.490 31.823 0.001 0.000 0.968 111 V HN 0.293 nan 8.190 nan 0.000 0.483 112 D N 3.132 123.530 120.400 -0.003 0.000 2.564 112 D HA 0.146 4.784 4.640 -0.004 0.000 0.226 112 D C 1.525 177.821 176.300 -0.007 0.000 1.149 112 D CA 0.297 54.293 54.000 -0.007 0.000 0.994 112 D CB 0.599 41.396 40.800 -0.005 0.000 1.029 112 D HN 0.772 nan 8.370 nan 0.000 0.517 113 T N -0.334 114.212 114.554 -0.014 0.000 2.570 113 T HA -0.281 4.067 4.350 -0.004 0.000 0.266 113 T C 1.384 176.072 174.700 -0.021 0.000 1.071 113 T CA 1.259 63.346 62.100 -0.022 0.000 1.172 113 T CB -0.263 68.587 68.868 -0.030 0.000 0.864 113 T HN 0.219 nan 8.240 nan 0.000 0.421 114 D N 2.244 122.632 120.400 -0.020 0.000 2.292 114 D HA -0.085 4.553 4.640 -0.004 0.000 0.205 114 D C 1.519 177.811 176.300 -0.013 0.000 0.994 114 D CA 1.692 55.682 54.000 -0.018 0.000 0.897 114 D CB -0.370 40.421 40.800 -0.016 0.000 0.907 114 D HN 0.720 nan 8.370 nan 0.000 0.467 115 S N -0.373 115.321 115.700 -0.010 0.000 2.499 115 S HA 0.395 4.863 4.470 -0.004 0.000 0.238 115 S C -0.131 174.470 174.600 0.001 0.000 1.205 115 S CA -0.787 57.410 58.200 -0.005 0.000 1.203 115 S CB 0.111 63.308 63.200 -0.004 0.000 0.954 115 S HN 0.111 nan 8.310 nan 0.000 0.484 116 L N 1.664 122.887 121.223 0.000 0.000 2.365 116 L HA 0.614 4.952 4.340 -0.004 0.000 0.273 116 L C -1.100 175.780 176.870 0.016 0.000 1.000 116 L CA -1.184 53.664 54.840 0.014 0.000 0.819 116 L CB 1.677 43.742 42.059 0.011 0.000 1.284 116 L HN 0.356 nan 8.230 nan 0.000 0.418 117 L N 5.370 126.614 121.223 0.035 0.000 2.305 117 L HA 0.494 4.832 4.340 -0.004 0.000 0.281 117 L C -0.347 176.564 176.870 0.070 0.000 1.085 117 L CA -0.376 54.486 54.840 0.037 0.000 0.813 117 L CB 1.571 43.648 42.059 0.030 0.000 1.157 117 L HN 0.376 nan 8.230 nan 0.000 0.436 118 V N 2.946 122.887 119.914 0.045 0.000 2.876 118 V HA 0.738 4.856 4.120 -0.004 0.000 0.312 118 V C -0.768 175.355 176.094 0.048 0.000 1.085 118 V CA -0.137 62.199 62.300 0.060 0.000 0.945 118 V CB 2.487 34.287 31.823 -0.039 0.000 1.017 118 V HN 0.822 nan 8.190 nan 0.000 0.428 119 S N 4.252 119.998 115.700 0.077 0.000 2.566 119 S HA 0.530 4.997 4.470 -0.004 0.000 0.273 119 S C -1.284 173.354 174.600 0.064 0.000 1.157 119 S CA -0.573 57.657 58.200 0.050 0.000 0.938 119 S CB 1.837 65.066 63.200 0.049 0.000 1.087 119 S HN 0.816 nan 8.310 nan 0.000 0.474 120 Q N 3.844 123.659 119.800 0.025 0.000 2.721 120 Q HA 0.334 4.671 4.340 -0.004 0.000 0.257 120 Q C -2.436 173.595 176.000 0.051 0.000 1.070 120 Q CA -1.754 54.071 55.803 0.036 0.000 0.910 120 Q CB 0.917 29.595 28.738 -0.100 0.000 1.163 120 Q HN 0.462 nan 8.270 nan 0.000 0.501 121 P HA -0.097 nan 4.420 nan 0.000 0.270 121 P C -0.026 177.317 177.300 0.072 0.000 1.216 121 P CA 0.145 63.282 63.100 0.062 0.000 0.788 121 P CB 0.806 32.544 31.700 0.064 0.000 0.883 122 D N -1.470 118.962 120.400 0.053 0.000 2.388 122 D HA 0.033 4.670 4.640 -0.004 0.000 0.208 122 D C 0.589 176.917 176.300 0.047 0.000 1.035 122 D CA 0.930 54.961 54.000 0.052 0.000 0.875 122 D CB 0.274 41.095 40.800 0.035 0.000 0.984 122 D HN 0.509 nan 8.370 nan 0.000 0.508 123 T N -4.109 110.470 114.554 0.042 0.000 2.864 123 T HA 0.500 4.848 4.350 -0.004 0.000 0.299 123 T C 1.284 176.005 174.700 0.036 0.000 1.166 123 T CA -0.396 61.725 62.100 0.035 0.000 1.007 123 T CB 1.752 70.635 68.868 0.026 0.000 1.219 123 T HN -0.116 nan 8.240 nan 0.000 0.506 124 G N 0.662 109.480 108.800 0.030 0.000 2.514 124 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 124 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 124 G C 1.048 175.967 174.900 0.031 0.000 1.198 124 G CA 1.386 46.505 45.100 0.031 0.000 0.780 124 G HN 0.836 nan 8.290 nan 0.000 0.565 125 E N 0.048 120.262 120.200 0.024 0.000 2.065 125 E HA -0.216 4.132 4.350 -0.004 0.000 0.201 125 E C 2.430 179.045 176.600 0.025 0.000 1.016 125 E CA 1.635 58.048 56.400 0.021 0.000 0.818 125 E CB -0.415 29.295 29.700 0.016 0.000 0.749 125 E HN 0.681 nan 8.360 nan 0.000 0.453 126 Q N 0.145 119.961 119.800 0.027 0.000 2.062 126 Q HA -0.288 4.049 4.340 -0.004 0.000 0.209 126 Q C 2.121 178.141 176.000 0.034 0.000 0.996 126 Q CA 2.172 57.992 55.803 0.028 0.000 0.859 126 Q CB -0.320 28.436 28.738 0.030 0.000 0.920 126 Q HN 0.318 nan 8.270 nan 0.000 0.415 127 A N 0.765 123.612 122.820 0.044 0.000 1.859 127 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 127 A C 2.024 179.637 177.584 0.048 0.000 1.198 127 A CA 1.680 53.748 52.037 0.052 0.000 0.629 127 A CB -1.057 17.983 19.000 0.067 0.000 0.830 127 A HN 0.518 nan 8.150 nan 0.000 0.446 128 L N -0.575 120.680 121.223 0.054 0.000 2.642 128 L HA -0.152 4.186 4.340 -0.004 0.000 0.236 128 L C 2.117 179.008 176.870 0.034 0.000 1.169 128 L CA 0.760 55.634 54.840 0.056 0.000 0.851 128 L CB -0.356 41.733 42.059 0.050 0.000 0.968 128 L HN 0.536 nan 8.230 nan 0.000 0.453 129 E N -0.067 120.148 120.200 0.026 0.000 2.279 129 E HA -0.021 4.327 4.350 -0.004 0.000 0.199 129 E C 1.984 178.591 176.600 0.013 0.000 0.893 129 E CA 0.505 56.914 56.400 0.016 0.000 0.978 129 E CB -0.036 29.673 29.700 0.014 0.000 0.964 129 E HN 0.482 nan 8.360 nan 0.000 0.486 130 I N -0.248 120.331 120.570 0.016 0.000 2.953 130 I HA -0.058 4.110 4.170 -0.004 0.000 0.271 130 I C 1.883 178.004 176.117 0.007 0.000 1.286 130 I CA 1.231 62.538 61.300 0.012 0.000 1.449 130 I CB -0.196 37.815 38.000 0.018 0.000 1.086 130 I HN -0.060 nan 8.210 nan 0.000 0.483 131 A N 0.950 123.773 122.820 0.005 0.000 1.909 131 A HA -0.066 4.252 4.320 -0.004 0.000 0.210 131 A C 2.158 179.734 177.584 -0.014 0.000 1.273 131 A CA 0.818 52.848 52.037 -0.012 0.000 0.654 131 A CB -0.958 18.032 19.000 -0.018 0.000 0.945 131 A HN 0.520 nan 8.150 nan 0.000 0.471 132 D N -0.006 120.393 120.400 -0.002 0.000 2.133 132 D HA -0.247 4.390 4.640 -0.004 0.000 0.195 132 D C 1.863 178.160 176.300 -0.006 0.000 0.997 132 D CA 1.916 55.914 54.000 -0.003 0.000 0.840 132 D CB -0.196 40.606 40.800 0.003 0.000 0.947 132 D HN 0.438 nan 8.370 nan 0.000 0.452 133 M N -0.324 119.275 119.600 -0.002 0.000 2.067 133 M HA -0.208 4.270 4.480 -0.004 0.000 0.260 133 M C 2.261 178.557 176.300 -0.005 0.000 1.069 133 M CA 1.157 56.456 55.300 -0.002 0.000 1.117 133 M CB -0.093 32.508 32.600 0.001 0.000 1.334 133 M HN 0.020 nan 8.290 nan 0.000 0.407 134 L N -0.186 121.033 121.223 -0.007 0.000 2.079 134 L HA -0.191 4.146 4.340 -0.004 0.000 0.210 134 L C 2.309 179.170 176.870 -0.015 0.000 1.081 134 L CA 1.253 56.087 54.840 -0.010 0.000 0.752 134 L CB -0.974 41.078 42.059 -0.012 0.000 0.896 134 L HN 0.193 nan 8.230 nan 0.000 0.433 135 V N -0.672 119.230 119.914 -0.020 0.000 2.307 135 V HA -0.276 3.842 4.120 -0.004 0.000 0.245 135 V C 2.516 178.601 176.094 -0.014 0.000 1.045 135 V CA 1.627 63.913 62.300 -0.022 0.000 1.024 135 V CB -0.454 31.353 31.823 -0.027 0.000 0.651 135 V HN 0.426 nan 8.190 nan 0.000 0.449 136 R N 0.623 121.117 120.500 -0.010 0.000 2.241 136 R HA -0.097 4.240 4.340 -0.004 0.000 0.224 136 R C 2.279 178.575 176.300 -0.005 0.000 1.101 136 R CA 1.241 57.337 56.100 -0.006 0.000 0.995 136 R CB -0.437 29.860 30.300 -0.004 0.000 0.870 136 R HN 0.646 nan 8.270 nan 0.000 0.463 137 S N 0.162 115.858 115.700 -0.006 0.000 2.603 137 S HA -0.023 4.444 4.470 -0.004 0.000 0.229 137 S C 1.503 176.099 174.600 -0.006 0.000 0.972 137 S CA 0.494 58.691 58.200 -0.005 0.000 0.935 137 S CB -0.155 63.042 63.200 -0.005 0.000 0.769 137 S HN 0.483 nan 8.310 nan 0.000 0.536 138 G N 0.485 109.281 108.800 -0.007 0.000 2.361 138 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.294 138 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.294 138 G C 0.700 175.595 174.900 -0.007 0.000 1.004 138 G CA 0.386 45.482 45.100 -0.007 0.000 0.870 138 G HN 1.250 nan 8.290 nan 0.000 0.510 139 A N -1.177 121.639 122.820 -0.008 0.000 2.026 139 A HA 0.648 4.965 4.320 -0.004 0.000 0.201 139 A C 1.265 178.844 177.584 -0.009 0.000 1.318 139 A CA 0.329 52.362 52.037 -0.007 0.000 0.857 139 A CB 0.302 19.298 19.000 -0.006 0.000 0.939 139 A HN 0.517 nan 8.150 nan 0.000 0.476 140 L N 0.776 121.992 121.223 -0.013 0.000 2.439 140 L HA 0.167 4.505 4.340 -0.004 0.000 0.269 140 L C 0.395 177.254 176.870 -0.019 0.000 1.179 140 L CA -0.244 54.586 54.840 -0.017 0.000 0.828 140 L CB 0.619 42.663 42.059 -0.024 0.000 1.106 140 L HN 0.252 nan 8.230 nan 0.000 0.467 141 D N 0.921 121.309 120.400 -0.019 0.000 2.379 141 D HA 0.311 4.949 4.640 -0.004 0.000 0.218 141 D C -0.037 176.245 176.300 -0.029 0.000 1.006 141 D CA 0.482 54.470 54.000 -0.020 0.000 0.893 141 D CB 0.978 41.770 40.800 -0.014 0.000 1.019 141 D HN 0.325 nan 8.370 nan 0.000 0.503 142 I N -0.125 120.424 120.570 -0.036 0.000 3.102 142 I HA 0.455 4.622 4.170 -0.004 0.000 0.310 142 I C -2.055 174.019 176.117 -0.072 0.000 1.246 142 I CA -1.077 60.190 61.300 -0.055 0.000 0.979 142 I CB 2.758 40.731 38.000 -0.044 0.000 1.267 142 I HN -0.207 nan 8.210 nan 0.000 0.451 143 I N 7.137 127.635 120.570 -0.120 0.000 2.690 143 I HA 0.386 4.554 4.170 -0.004 0.000 0.286 143 I C -1.698 174.259 176.117 -0.265 0.000 1.313 143 I CA -0.486 60.719 61.300 -0.158 0.000 1.070 143 I CB 1.590 39.505 38.000 -0.143 0.000 1.323 143 I HN 0.434 nan 8.210 nan 0.000 0.432 144 V N 5.299 125.012 119.914 -0.335 0.000 2.834 144 V HA 0.697 4.815 4.120 -0.004 0.000 0.313 144 V C -0.351 175.422 176.094 -0.535 0.000 1.060 144 V CA -0.482 61.541 62.300 -0.463 0.000 0.989 144 V CB 1.933 33.431 31.823 -0.541 0.000 1.041 144 V HN 0.624 nan 8.190 nan 0.000 0.459 145 I N 1.831 122.118 120.570 -0.471 0.000 2.509 145 I HA 0.437 4.605 4.170 -0.004 0.000 0.293 145 I C -0.874 175.117 176.117 -0.211 0.000 1.020 145 I CA -0.364 60.756 61.300 -0.301 0.000 1.088 145 I CB 1.995 39.870 38.000 -0.209 0.000 1.267 145 I HN 0.690 nan 8.210 nan 0.000 0.430 146 D N 4.518 124.845 120.400 -0.123 0.000 2.232 146 D HA 0.140 4.778 4.640 -0.004 0.000 0.242 146 D C -0.027 176.309 176.300 0.059 0.000 1.093 146 D CA 0.484 54.479 54.000 -0.010 0.000 0.845 146 D CB 1.373 42.261 40.800 0.146 0.000 1.124 146 D HN 0.601 nan 8.370 nan 0.000 0.467 147 S N 3.090 118.827 115.700 0.062 0.000 3.634 147 S HA -0.165 4.303 4.470 -0.004 0.000 0.501 147 S C 1.358 176.001 174.600 0.070 0.000 0.789 147 S CA 0.191 58.428 58.200 0.062 0.000 1.378 147 S CB -1.237 61.986 63.200 0.039 0.000 0.896 147 S HN 0.407 nan 8.310 nan 0.000 0.703 148 V N 3.582 123.552 119.914 0.094 0.000 2.353 148 V HA -0.402 3.715 4.120 -0.004 0.000 0.260 148 V C 2.823 178.933 176.094 0.027 0.000 1.091 148 V CA 3.205 65.542 62.300 0.062 0.000 1.088 148 V CB -1.477 30.353 31.823 0.012 0.000 0.672 148 V HN 1.126 nan 8.190 nan 0.000 0.455 149 A N -0.398 122.436 122.820 0.022 0.000 1.883 149 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 149 A C 2.396 179.984 177.584 0.006 0.000 1.186 149 A CA 2.131 54.173 52.037 0.008 0.000 0.624 149 A CB -0.888 18.114 19.000 0.004 0.000 0.822 149 A HN 0.735 nan 8.150 nan 0.000 0.444 150 A N -1.117 121.708 122.820 0.007 0.000 2.186 150 A HA 0.068 4.386 4.320 -0.004 0.000 0.219 150 A C 0.929 178.520 177.584 0.012 0.000 1.159 150 A CA 0.846 52.880 52.037 -0.004 0.000 0.680 150 A CB -0.524 18.467 19.000 -0.016 0.000 0.787 150 A HN 0.350 nan 8.150 nan 0.000 0.467 151 L N 1.489 122.726 121.223 0.024 0.000 2.511 151 L HA 0.119 4.457 4.340 -0.004 0.000 0.239 151 L C 0.375 177.255 176.870 0.017 0.000 1.400 151 L CA -0.085 54.772 54.840 0.029 0.000 1.226 151 L CB -0.858 41.224 42.059 0.039 0.000 1.475 151 L HN 0.266 nan 8.230 nan 0.000 0.428 152 V N 0.126 120.048 119.914 0.014 0.000 2.614 152 V HA 0.396 4.513 4.120 -0.004 0.000 0.291 152 V C -1.945 174.156 176.094 0.012 0.000 1.049 152 V CA -2.000 60.306 62.300 0.009 0.000 1.038 152 V CB 0.065 31.892 31.823 0.007 0.000 0.980 152 V HN 0.312 nan 8.190 nan 0.000 0.481 153 P HA 0.078 nan 4.420 nan 0.000 0.271 153 P C 0.864 178.170 177.300 0.011 0.000 1.233 153 P CA -0.046 63.059 63.100 0.009 0.000 0.795 153 P CB 0.474 32.178 31.700 0.006 0.000 0.936 154 R N 1.241 121.748 120.500 0.011 0.000 2.082 154 R HA -0.113 4.225 4.340 -0.004 0.000 0.234 154 R C 0.979 177.285 176.300 0.010 0.000 1.136 154 R CA 1.614 57.721 56.100 0.012 0.000 0.935 154 R CB -0.783 29.524 30.300 0.010 0.000 0.842 154 R HN 0.615 nan 8.270 nan 0.000 0.430 155 A N 0.335 123.159 122.820 0.008 0.000 2.281 155 A HA 0.008 4.326 4.320 -0.004 0.000 0.271 155 A C 0.567 178.155 177.584 0.006 0.000 1.196 155 A CA 0.512 52.552 52.037 0.006 0.000 0.807 155 A CB 0.044 19.047 19.000 0.005 0.000 1.138 155 A HN 0.592 nan 8.150 nan 0.000 0.506 156 E N -2.579 117.624 120.200 0.005 0.000 3.673 156 E HA -0.209 4.139 4.350 -0.004 0.000 0.309 156 E C 0.095 176.698 176.600 0.005 0.000 0.819 156 E CA 1.580 57.983 56.400 0.004 0.000 1.111 156 E CB -1.339 28.362 29.700 0.003 0.000 1.561 156 E HN 0.578 nan 8.360 nan 0.000 0.450 157 I N -1.464 119.111 120.570 0.007 0.000 4.983 157 I HA 0.175 4.342 4.170 -0.004 0.000 0.346 157 I C 1.727 177.850 176.117 0.009 0.000 1.261 157 I CA -0.184 61.122 61.300 0.010 0.000 1.406 157 I CB 0.295 38.303 38.000 0.013 0.000 1.529 157 I HN 0.081 nan 8.210 nan 0.000 0.524 158 E N 0.656 120.861 120.200 0.008 0.000 2.694 158 E HA 0.308 4.655 4.350 -0.004 0.000 0.224 158 E C 0.856 177.460 176.600 0.006 0.000 1.068 158 E CA 0.289 56.694 56.400 0.007 0.000 1.043 158 E CB 0.493 30.197 29.700 0.007 0.000 2.367 158 E HN 0.235 nan 8.360 nan 0.000 0.565 159 G N -0.233 108.570 108.800 0.005 0.000 3.008 159 G HA2 0.590 4.548 3.960 -0.004 0.000 0.181 159 G HA3 0.590 4.548 3.960 -0.004 0.000 0.181 159 G C -0.701 174.201 174.900 0.003 0.000 1.309 159 G CA 0.321 45.423 45.100 0.004 0.000 1.009 159 G HN 0.368 nan 8.290 nan 0.000 0.584 168 L N 1.663 122.886 121.223 0.000 0.000 2.553 168 L HA 0.845 5.182 4.340 -0.004 0.000 0.185 168 L C 1.996 178.866 176.870 -0.000 0.000 1.137 168 L CA 1.424 56.264 54.840 0.001 0.000 0.919 168 L CB -0.773 41.287 42.059 0.002 0.000 1.560 168 L HN 1.594 nan 8.230 nan 0.000 0.515 169 Q N -2.345 117.454 119.800 -0.001 0.000 2.540 169 Q HA -0.341 3.996 4.340 -0.004 0.000 0.186 169 Q C 1.664 177.660 176.000 -0.006 0.000 2.876 169 Q CA 2.500 58.300 55.803 -0.005 0.000 0.213 169 Q CB -1.939 26.796 28.738 -0.005 0.000 0.199 169 Q HN 2.131 nan 8.270 nan 0.000 0.403 170 A N 0.098 122.917 122.820 -0.002 0.000 2.076 170 A HA -0.053 4.265 4.320 -0.004 0.000 0.220 170 A C 1.955 179.543 177.584 0.008 0.000 1.160 170 A CA 2.831 54.870 52.037 0.003 0.000 0.653 170 A CB -0.722 18.280 19.000 0.004 0.000 0.801 170 A HN 0.713 nan 8.150 nan 0.000 0.455 171 R N -0.995 119.508 120.500 0.004 0.000 2.103 171 R HA 0.387 4.725 4.340 -0.004 0.000 0.212 171 R C 2.035 178.336 176.300 0.003 0.000 1.107 171 R CA 1.015 57.119 56.100 0.007 0.000 1.025 171 R CB -1.372 28.930 30.300 0.005 0.000 0.929 171 R HN 0.526 nan 8.270 nan 0.000 0.456 172 L N 0.381 121.603 121.223 -0.002 0.000 2.013 172 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 172 L C 2.411 179.272 176.870 -0.015 0.000 1.073 172 L CA 2.250 57.087 54.840 -0.005 0.000 0.753 172 L CB -0.292 41.766 42.059 -0.002 0.000 0.890 172 L HN 0.349 nan 8.230 nan 0.000 0.432 173 M N -1.168 118.417 119.600 -0.025 0.000 2.067 173 M HA -0.177 4.301 4.480 -0.004 0.000 0.260 173 M C 2.428 178.696 176.300 -0.053 0.000 1.069 173 M CA 1.854 57.121 55.300 -0.056 0.000 1.117 173 M CB -1.046 31.510 32.600 -0.073 0.000 1.334 173 M HN 0.345 nan 8.290 nan 0.000 0.407 174 S N 0.644 116.342 115.700 -0.004 0.000 2.380 174 S HA -0.246 4.222 4.470 -0.004 0.000 0.229 174 S C 1.781 176.372 174.600 -0.016 0.000 1.050 174 S CA 1.531 59.756 58.200 0.043 0.000 1.100 174 S CB -0.524 62.715 63.200 0.065 0.000 0.984 174 S HN 0.491 nan 8.310 nan 0.000 0.434 175 Q N 0.968 120.760 119.800 -0.014 0.000 1.956 175 Q HA -0.204 4.134 4.340 -0.004 0.000 0.208 175 Q C 2.624 178.588 176.000 -0.061 0.000 0.998 175 Q CA 1.595 57.383 55.803 -0.024 0.000 0.855 175 Q CB -0.699 28.033 28.738 -0.011 0.000 0.928 175 Q HN 0.593 nan 8.270 nan 0.000 0.418 176 A N 1.470 124.258 122.820 -0.053 0.000 1.940 176 A HA -0.237 4.081 4.320 -0.004 0.000 0.221 176 A C 2.142 179.659 177.584 -0.113 0.000 1.190 176 A CA 1.597 53.603 52.037 -0.052 0.000 0.647 176 A CB -0.740 18.250 19.000 -0.017 0.000 0.821 176 A HN 0.267 nan 8.150 nan 0.000 0.457 177 L N -0.722 120.365 121.223 -0.225 0.000 1.948 177 L HA -0.193 4.145 4.340 -0.004 0.000 0.212 177 L C 2.627 179.186 176.870 -0.519 0.000 1.074 177 L CA 2.375 56.928 54.840 -0.479 0.000 0.753 177 L CB -1.524 39.965 42.059 -0.949 0.000 0.888 177 L HN 0.637 nan 8.230 nan 0.000 0.432 178 R N 0.233 120.437 120.500 -0.494 0.000 2.190 178 R HA -0.271 4.067 4.340 -0.004 0.000 0.255 178 R C 2.291 178.538 176.300 -0.088 0.000 1.143 178 R CA 2.307 58.305 56.100 -0.169 0.000 0.965 178 R CB -0.081 30.225 30.300 0.009 0.000 0.889 178 R HN 0.357 nan 8.270 nan 0.000 0.448 179 K N -0.102 120.249 120.400 -0.082 0.000 1.973 179 K HA -0.113 4.204 4.320 -0.004 0.000 0.210 179 K C 2.143 178.719 176.600 -0.040 0.000 1.045 179 K CA 1.643 57.906 56.287 -0.040 0.000 0.937 179 K CB -0.221 32.261 32.500 -0.030 0.000 0.721 179 K HN 0.244 nan 8.250 nan 0.000 0.438 180 M N 1.188 120.756 119.600 -0.054 0.000 2.632 180 M HA -0.118 4.359 4.480 -0.004 0.000 0.256 180 M C 1.010 177.295 176.300 -0.025 0.000 1.080 180 M CA 1.209 56.491 55.300 -0.030 0.000 1.084 180 M CB 0.022 32.617 32.600 -0.009 0.000 1.439 180 M HN 0.124 nan 8.290 nan 0.000 0.509 181 T N -0.428 114.093 114.554 -0.054 0.000 2.894 181 T HA 0.036 4.383 4.350 -0.004 0.000 0.258 181 T C 1.606 176.325 174.700 0.031 0.000 1.043 181 T CA 1.273 63.372 62.100 -0.002 0.000 1.141 181 T CB -0.380 68.497 68.868 0.016 0.000 0.873 181 T HN 0.624 nan 8.240 nan 0.000 0.449 182 G N 1.256 110.070 108.800 0.024 0.000 2.402 182 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.216 182 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.216 182 G C 1.794 176.705 174.900 0.019 0.000 1.162 182 G CA 0.930 46.048 45.100 0.031 0.000 0.777 182 G HN 0.543 nan 8.290 nan 0.000 0.539 183 A N 1.416 124.241 122.820 0.008 0.000 1.842 183 A HA -0.047 4.270 4.320 -0.004 0.000 0.217 183 A C 2.338 179.924 177.584 0.004 0.000 1.206 183 A CA 2.200 54.239 52.037 0.004 0.000 0.630 183 A CB -0.783 18.216 19.000 -0.003 0.000 0.839 183 A HN 0.871 nan 8.150 nan 0.000 0.447 184 L N -1.159 120.066 121.223 0.003 0.000 2.622 184 L HA 0.166 4.504 4.340 -0.004 0.000 0.233 184 L C 1.927 178.802 176.870 0.009 0.000 1.156 184 L CA 1.838 56.678 54.840 -0.000 0.000 0.866 184 L CB -2.128 39.926 42.059 -0.008 0.000 0.980 184 L HN 0.387 nan 8.230 nan 0.000 0.448 185 N N 2.215 120.926 118.700 0.018 0.000 2.188 185 N HA -0.190 4.548 4.740 -0.004 0.000 0.184 185 N C 1.418 176.939 175.510 0.018 0.000 1.018 185 N CA 1.340 54.406 53.050 0.026 0.000 0.858 185 N CB -0.973 37.536 38.487 0.037 0.000 0.989 185 N HN 0.813 nan 8.380 nan 0.000 0.426 186 N N -1.844 116.864 118.700 0.013 0.000 2.401 186 N HA 0.258 4.996 4.740 -0.004 0.000 0.264 186 N C 0.457 175.970 175.510 0.005 0.000 1.238 186 N CA 0.350 53.405 53.050 0.009 0.000 0.889 186 N CB 0.895 39.388 38.487 0.010 0.000 1.196 186 N HN 0.247 nan 8.380 nan 0.000 0.511 187 S N -0.473 115.229 115.700 0.003 0.000 2.599 187 S HA 0.353 4.821 4.470 -0.004 0.000 0.236 187 S C 1.172 175.770 174.600 -0.003 0.000 1.077 187 S CA 0.557 58.756 58.200 -0.002 0.000 0.906 187 S CB -0.408 62.789 63.200 -0.005 0.000 0.804 187 S HN 0.709 nan 8.310 nan 0.000 0.497 188 G N 1.287 110.086 108.800 -0.003 0.000 2.203 188 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.231 188 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.231 188 G C -0.115 174.778 174.900 -0.011 0.000 1.058 188 G CA 0.210 45.307 45.100 -0.005 0.000 0.781 188 G HN 0.626 nan 8.290 nan 0.000 0.496 189 T N 0.705 115.250 114.554 -0.015 0.000 2.864 189 T HA 0.514 4.862 4.350 -0.004 0.000 0.299 189 T C 0.198 174.877 174.700 -0.035 0.000 1.011 189 T CA 0.259 62.343 62.100 -0.026 0.000 0.975 189 T CB 1.789 70.639 68.868 -0.030 0.000 0.962 189 T HN 0.485 nan 8.240 nan 0.000 0.448 190 T N 2.840 117.370 114.554 -0.039 0.000 2.834 190 T HA 0.493 4.841 4.350 -0.004 0.000 0.298 190 T C 0.190 174.836 174.700 -0.089 0.000 0.966 190 T CA -0.498 61.573 62.100 -0.048 0.000 1.141 190 T CB -0.134 68.710 68.868 -0.040 0.000 0.905 190 T HN 0.712 nan 8.240 nan 0.000 0.535 191 A N 6.593 129.348 122.820 -0.108 0.000 2.258 191 A HA 0.640 4.958 4.320 -0.004 0.000 0.316 191 A C -0.051 177.374 177.584 -0.265 0.000 1.279 191 A CA -0.710 51.191 52.037 -0.227 0.000 0.876 191 A CB 0.228 19.076 19.000 -0.253 0.000 1.170 191 A HN 0.904 nan 8.150 nan 0.000 0.520 192 I N 2.770 123.151 120.570 -0.315 0.000 2.331 192 I HA 0.374 4.541 4.170 -0.004 0.000 0.292 192 I C -0.718 175.174 176.117 -0.376 0.000 0.998 192 I CA -0.143 61.016 61.300 -0.236 0.000 1.267 192 I CB 1.072 38.968 38.000 -0.173 0.000 1.386 192 I HN 0.569 nan 8.210 nan 0.000 0.476 193 F N 6.189 126.108 119.950 -0.053 0.000 2.509 193 F HA 0.599 5.125 4.527 -0.003 0.000 0.334 193 F C 0.183 175.962 175.800 -0.035 0.000 1.060 193 F CA -0.651 57.322 58.000 -0.045 0.000 0.997 193 F CB 1.436 40.429 39.000 -0.011 0.000 1.271 193 F HN 0.125 nan 8.300 nan 0.000 0.488 194 I N 2.247 122.941 120.570 0.206 0.000 2.503 194 I HA 0.200 4.368 4.170 -0.004 0.000 0.282 194 I C -0.870 175.323 176.117 0.127 0.000 1.059 194 I CA -0.587 60.783 61.300 0.118 0.000 1.081 194 I CB 1.422 39.451 38.000 0.049 0.000 1.210 194 I HN 0.491 nan 8.210 nan 0.000 0.450 195 N N 3.698 122.487 118.700 0.150 0.000 2.413 195 N HA 0.752 5.490 4.740 -0.004 0.000 0.266 195 N C -0.554 175.026 175.510 0.117 0.000 1.238 195 N CA -0.287 52.844 53.050 0.136 0.000 0.972 195 N CB 1.626 40.227 38.487 0.191 0.000 1.210 195 N HN 0.676 nan 8.380 nan 0.000 0.547 196 A N 1.370 124.233 122.820 0.071 0.000 2.768 196 A HA 0.346 4.664 4.320 -0.004 0.000 0.298 196 A C -0.376 177.216 177.584 0.013 0.000 1.159 196 A CA -0.561 51.507 52.037 0.052 0.000 0.783 196 A CB -0.191 18.832 19.000 0.039 0.000 1.333 196 A HN 0.534 nan 8.150 nan 0.000 0.412 213 G N 0.733 109.522 108.800 -0.017 0.000 2.464 213 G HA2 0.322 4.280 3.960 -0.004 0.000 0.217 213 G HA3 0.322 4.280 3.960 -0.004 0.000 0.217 213 G C 1.491 176.379 174.900 -0.021 0.000 1.138 213 G CA 0.821 45.909 45.100 -0.021 0.000 0.793 213 G HN 1.097 nan 8.290 nan 0.000 0.539 214 G N 0.196 108.979 108.800 -0.029 0.000 2.687 214 G HA2 0.169 4.127 3.960 -0.004 0.000 0.209 214 G HA3 0.169 4.127 3.960 -0.004 0.000 0.209 214 G C 1.418 176.327 174.900 0.014 0.000 1.146 214 G CA 1.384 46.471 45.100 -0.022 0.000 0.787 214 G HN 0.718 nan 8.290 nan 0.000 0.532 215 K N -0.514 119.907 120.400 0.035 0.000 2.444 215 K HA 0.706 5.023 4.320 -0.004 0.000 0.193 215 K C 1.925 178.616 176.600 0.151 0.000 1.024 215 K CA 1.156 57.491 56.287 0.079 0.000 1.077 215 K CB 0.032 32.567 32.500 0.059 0.000 0.833 215 K HN 0.466 nan 8.250 nan 0.000 0.517 216 A N -0.576 122.323 122.820 0.132 0.000 1.975 216 A HA 0.341 4.659 4.320 -0.004 0.000 0.197 216 A C 1.916 179.645 177.584 0.241 0.000 1.537 216 A CA 0.592 52.752 52.037 0.205 0.000 0.972 216 A CB -0.027 19.089 19.000 0.193 0.000 1.019 216 A HN 0.291 nan 8.150 nan 0.000 0.488 217 L N 1.143 122.435 121.223 0.114 0.000 2.079 217 L HA -0.108 4.230 4.340 -0.004 0.000 0.210 217 L C 2.164 179.082 176.870 0.080 0.000 1.081 217 L CA 2.630 57.502 54.840 0.055 0.000 0.752 217 L CB -0.532 41.453 42.059 -0.123 0.000 0.896 217 L HN 0.495 nan 8.230 nan 0.000 0.433 218 K N -1.965 118.464 120.400 0.048 0.000 2.360 218 K HA -0.201 4.117 4.320 -0.004 0.000 0.201 218 K C 1.447 177.932 176.600 -0.192 0.000 1.046 218 K CA 1.503 57.761 56.287 -0.048 0.000 0.945 218 K CB -0.176 32.282 32.500 -0.069 0.000 0.750 218 K HN 0.341 nan 8.250 nan 0.000 0.464 219 F N -1.195 118.732 119.950 -0.039 0.000 2.720 219 F HA 0.179 4.703 4.527 -0.005 0.000 0.301 219 F C 1.006 176.667 175.800 -0.232 0.000 1.103 219 F CA -0.189 57.725 58.000 -0.143 0.000 1.291 219 F CB 0.404 39.274 39.000 -0.216 0.000 1.086 219 F HN -0.055 nan 8.300 nan 0.000 0.592 220 Y N 0.136 120.523 120.300 0.144 0.000 2.266 220 Y HA 0.421 4.968 4.550 -0.005 0.000 0.294 220 Y C 1.770 177.713 175.900 0.072 0.000 1.127 220 Y CA 0.144 58.305 58.100 0.103 0.000 1.140 220 Y CB -0.953 37.550 38.460 0.072 0.000 1.071 220 Y HN -0.185 nan 8.280 nan 0.000 0.525 221 A N 0.016 122.961 122.820 0.208 0.000 2.613 221 A HA -0.009 4.309 4.320 -0.004 0.000 0.230 221 A C 1.398 179.025 177.584 0.071 0.000 1.051 221 A CA 1.065 53.182 52.037 0.133 0.000 0.754 221 A CB -0.102 18.951 19.000 0.090 0.000 0.979 221 A HN 0.406 nan 8.150 nan 0.000 0.510 222 S N -0.317 115.417 115.700 0.056 0.000 2.492 222 S HA 0.270 4.738 4.470 -0.004 0.000 0.218 222 S C 0.097 174.686 174.600 -0.018 0.000 1.016 222 S CA 0.479 58.693 58.200 0.023 0.000 0.916 222 S CB 0.235 63.455 63.200 0.034 0.000 0.791 222 S HN 0.592 nan 8.310 nan 0.000 0.513 223 V N 2.714 122.618 119.914 -0.017 0.000 2.655 223 V HA 0.434 4.552 4.120 -0.004 0.000 0.301 223 V C -1.051 175.009 176.094 -0.056 0.000 1.082 223 V CA -0.807 61.461 62.300 -0.053 0.000 0.899 223 V CB 1.971 33.765 31.823 -0.048 0.000 1.014 223 V HN 0.159 nan 8.190 nan 0.000 0.429 224 R N 4.582 125.022 120.500 -0.100 0.000 2.480 224 R HA 0.728 5.066 4.340 -0.004 0.000 0.306 224 R C -1.652 174.497 176.300 -0.251 0.000 0.958 224 R CA -0.857 55.163 56.100 -0.133 0.000 0.861 224 R CB 2.188 32.439 30.300 -0.080 0.000 1.171 224 R HN 0.388 nan 8.270 nan 0.000 0.445 225 L N 1.895 122.920 121.223 -0.329 0.000 2.322 225 L HA 0.277 4.615 4.340 -0.004 0.000 0.279 225 L C 0.116 176.586 176.870 -0.666 0.000 1.036 225 L CA -0.118 54.506 54.840 -0.360 0.000 0.807 225 L CB 1.348 43.297 42.059 -0.184 0.000 1.226 225 L HN 0.527 nan 8.230 nan 0.000 0.433 226 D N 2.598 122.729 120.400 -0.449 0.000 2.477 226 D HA 0.201 4.839 4.640 -0.004 0.000 0.239 226 D C -1.119 175.133 176.300 -0.079 0.000 1.102 226 D CA -0.290 53.508 54.000 -0.336 0.000 0.901 226 D CB 1.033 41.808 40.800 -0.042 0.000 1.026 226 D HN 0.152 nan 8.370 nan 0.000 0.515 227 V N 5.145 125.038 119.914 -0.034 0.000 2.408 227 V HA 0.403 4.521 4.120 -0.004 0.000 0.267 227 V C 0.594 176.722 176.094 0.056 0.000 1.047 227 V CA -0.246 62.068 62.300 0.024 0.000 0.937 227 V CB 0.797 32.656 31.823 0.060 0.000 0.999 227 V HN 0.352 nan 8.190 nan 0.000 0.472 228 R N 3.852 124.366 120.500 0.024 0.000 2.510 228 R HA 0.362 4.700 4.340 -0.004 0.000 0.287 228 R C -0.504 175.796 176.300 0.000 0.000 1.084 228 R CA -0.883 55.234 56.100 0.030 0.000 0.934 228 R CB 2.289 32.614 30.300 0.042 0.000 1.201 228 R HN 0.630 nan 8.270 nan 0.000 0.431 229 R N 2.811 123.319 120.500 0.014 0.000 2.446 229 R HA 0.074 4.412 4.340 -0.004 0.000 0.314 229 R C 1.216 177.514 176.300 -0.004 0.000 1.003 229 R CA 0.258 56.361 56.100 0.006 0.000 1.018 229 R CB 0.362 30.678 30.300 0.025 0.000 0.945 229 R HN 0.663 nan 8.270 nan 0.000 0.419 230 I N 3.242 123.799 120.570 -0.021 0.000 2.315 230 I HA 0.045 4.212 4.170 -0.004 0.000 0.233 230 I C 0.963 177.077 176.117 -0.007 0.000 1.067 230 I CA 1.122 62.410 61.300 -0.019 0.000 1.376 230 I CB -0.623 37.355 38.000 -0.037 0.000 1.143 230 I HN 0.719 nan 8.210 nan 0.000 0.421 231 E N -0.886 119.311 120.200 -0.006 0.000 3.029 231 E HA 0.551 4.899 4.350 -0.004 0.000 0.249 231 E C -0.770 175.838 176.600 0.013 0.000 1.089 231 E CA -0.219 56.183 56.400 0.004 0.000 1.089 231 E CB 1.212 30.914 29.700 0.004 0.000 1.428 231 E HN 0.484 nan 8.360 nan 0.000 0.555 232 T N 0.373 114.937 114.554 0.017 0.000 2.991 232 T HA 0.356 4.704 4.350 -0.004 0.000 0.303 232 T C -1.418 173.296 174.700 0.023 0.000 1.015 232 T CA -0.600 61.514 62.100 0.023 0.000 1.007 232 T CB 0.338 69.219 68.868 0.021 0.000 1.034 232 T HN 0.236 nan 8.240 nan 0.000 0.446 233 L N 4.185 125.425 121.223 0.028 0.000 2.358 233 L HA 0.541 4.879 4.340 -0.004 0.000 0.274 233 L C 0.897 177.781 176.870 0.023 0.000 1.136 233 L CA -0.500 54.355 54.840 0.026 0.000 0.970 233 L CB -0.408 41.669 42.059 0.031 0.000 1.314 233 L HN 0.709 nan 8.230 nan 0.000 0.427 234 K N -0.007 120.405 120.400 0.020 0.000 2.288 234 K HA 0.786 5.104 4.320 -0.004 0.000 0.234 234 K C 0.062 176.670 176.600 0.015 0.000 1.037 234 K CA 0.117 56.414 56.287 0.017 0.000 0.914 234 K CB 0.791 33.300 32.500 0.016 0.000 1.197 234 K HN 0.451 nan 8.250 nan 0.000 0.471 235 D N -0.847 119.560 120.400 0.012 0.000 3.256 235 D HA 0.469 5.107 4.640 -0.004 0.000 0.332 235 D C 0.939 177.245 176.300 0.010 0.000 1.327 235 D CA 0.702 54.708 54.000 0.011 0.000 0.735 235 D CB -0.326 40.479 40.800 0.008 0.000 1.280 235 D HN 1.887 nan 8.370 nan 0.000 0.572 236 G N -0.760 108.047 108.800 0.011 0.000 2.186 236 G HA2 0.149 4.107 3.960 -0.004 0.000 0.266 236 G HA3 0.149 4.107 3.960 -0.004 0.000 0.266 236 G C 0.965 175.871 174.900 0.010 0.000 0.982 236 G CA 1.786 46.892 45.100 0.011 0.000 0.670 236 G HN 1.642 nan 8.290 nan 0.000 0.533 237 T N -1.974 112.586 114.554 0.010 0.000 2.906 237 T HA 0.691 5.038 4.350 -0.004 0.000 0.283 237 T C 1.098 175.805 174.700 0.011 0.000 1.098 237 T CA 1.029 63.135 62.100 0.010 0.000 0.960 237 T CB 0.222 69.095 68.868 0.009 0.000 1.776 237 T HN 0.960 nan 8.240 nan 0.000 0.594 238 D N -0.772 119.635 120.400 0.012 0.000 2.413 238 D HA 0.538 5.176 4.640 -0.004 0.000 0.237 238 D C 1.482 177.792 176.300 0.016 0.000 1.171 238 D CA 1.159 55.167 54.000 0.013 0.000 0.839 238 D CB -1.393 39.415 40.800 0.013 0.000 0.950 238 D HN 1.610 nan 8.370 nan 0.000 0.499 239 A N -1.573 121.257 122.820 0.017 0.000 1.693 239 A HA -0.148 4.170 4.320 -0.004 0.000 0.227 239 A C 2.752 180.351 177.584 0.024 0.000 0.457 239 A CA 3.571 55.620 52.037 0.020 0.000 1.106 239 A CB -2.225 16.788 19.000 0.021 0.000 1.453 239 A HN 2.290 nan 8.150 nan 0.000 0.714 240 V N -4.607 115.324 119.914 0.027 0.000 0.688 240 V HA -0.096 4.021 4.120 -0.004 0.000 0.092 240 V C 2.124 178.246 176.094 0.045 0.000 0.811 240 V CA 2.458 64.778 62.300 0.033 0.000 3.105 240 V CB -1.860 29.978 31.823 0.026 0.000 0.209 240 V HN 2.639 nan 8.190 nan 0.000 0.128 241 G N 2.492 111.321 108.800 0.049 0.000 2.489 241 G HA2 0.680 4.638 3.960 -0.004 0.000 0.271 241 G HA3 0.680 4.638 3.960 -0.004 0.000 0.271 241 G C -0.313 174.623 174.900 0.060 0.000 1.427 241 G CA -0.069 45.070 45.100 0.065 0.000 1.057 241 G HN 1.868 nan 8.290 nan 0.000 0.532 242 N N -1.200 117.544 118.700 0.074 0.000 2.504 242 N HA 0.191 4.929 4.740 -0.004 0.000 0.268 242 N C -1.443 174.106 175.510 0.065 0.000 1.184 242 N CA -0.882 52.204 53.050 0.060 0.000 0.875 242 N CB 2.198 40.716 38.487 0.052 0.000 1.630 242 N HN 0.359 nan 8.380 nan 0.000 0.486 243 R N 0.529 121.048 120.500 0.032 0.000 2.343 243 R HA 0.228 4.566 4.340 -0.004 0.000 0.326 243 R C -0.576 175.694 176.300 -0.050 0.000 1.055 243 R CA 0.491 56.591 56.100 0.001 0.000 0.961 243 R CB 0.001 30.293 30.300 -0.013 0.000 0.978 243 R HN 0.486 nan 8.270 nan 0.000 0.443 244 T N 4.723 119.205 114.554 -0.121 0.000 2.829 244 T HA 0.356 4.703 4.350 -0.004 0.000 0.282 244 T C -0.400 174.010 174.700 -0.484 0.000 0.990 244 T CA -0.560 61.400 62.100 -0.235 0.000 1.028 244 T CB 0.963 69.758 68.868 -0.122 0.000 0.951 244 T HN 0.428 nan 8.240 nan 0.000 0.460 245 R N 2.365 122.684 120.500 -0.302 0.000 2.387 245 R HA 0.642 4.980 4.340 -0.004 0.000 0.314 245 R C -1.594 174.576 176.300 -0.217 0.000 0.958 245 R CA -0.495 55.444 56.100 -0.269 0.000 0.846 245 R CB 0.904 31.123 30.300 -0.135 0.000 1.147 245 R HN 0.414 nan 8.270 nan 0.000 0.447 246 V N 4.681 124.460 119.914 -0.225 0.000 2.487 246 V HA 0.361 4.479 4.120 -0.004 0.000 0.298 246 V C -0.417 175.635 176.094 -0.070 0.000 1.028 246 V CA -0.822 61.411 62.300 -0.112 0.000 0.860 246 V CB 1.701 33.493 31.823 -0.051 0.000 0.991 246 V HN 0.648 nan 8.190 nan 0.000 0.427 247 K N 3.388 123.759 120.400 -0.048 0.000 2.394 247 K HA 0.487 4.805 4.320 -0.004 0.000 0.260 247 K C -0.685 175.883 176.600 -0.052 0.000 0.967 247 K CA -0.535 55.740 56.287 -0.021 0.000 0.855 247 K CB 1.968 34.483 32.500 0.024 0.000 1.101 247 K HN 0.516 nan 8.250 nan 0.000 0.433 248 V N 7.331 127.207 119.914 -0.063 0.000 1.973 248 V HA -0.024 4.094 4.120 -0.004 0.000 0.255 248 V C 1.236 177.218 176.094 -0.187 0.000 1.605 248 V CA 0.312 62.540 62.300 -0.120 0.000 1.542 248 V CB 0.159 31.919 31.823 -0.106 0.000 1.504 248 V HN 0.749 nan 8.190 nan 0.000 0.505 249 V N 4.436 124.262 119.914 -0.146 0.000 2.546 249 V HA -0.106 4.012 4.120 -0.004 0.000 0.254 249 V C 1.222 177.087 176.094 -0.381 0.000 1.076 249 V CA 2.253 64.448 62.300 -0.175 0.000 1.087 249 V CB -0.248 31.594 31.823 0.031 0.000 0.674 249 V HN 0.794 nan 8.190 nan 0.000 0.470 250 K N 1.144 121.375 120.400 -0.281 0.000 2.463 250 K HA 0.398 4.715 4.320 -0.004 0.000 0.255 250 K C -1.034 175.429 176.600 -0.228 0.000 0.942 250 K CA -0.636 55.488 56.287 -0.272 0.000 0.814 250 K CB 1.034 33.431 32.500 -0.173 0.000 1.122 250 K HN 0.308 nan 8.250 nan 0.000 0.425 251 N N 3.569 122.128 118.700 -0.236 0.000 2.287 251 N HA 0.260 4.998 4.740 -0.004 0.000 0.289 251 N C -1.025 174.419 175.510 -0.109 0.000 1.066 251 N CA -0.482 52.477 53.050 -0.152 0.000 0.841 251 N CB 2.099 40.492 38.487 -0.155 0.000 1.599 251 N HN 0.733 nan 8.380 nan 0.000 0.476 252 K N 1.515 121.877 120.400 -0.062 0.000 2.438 252 K HA 0.190 4.507 4.320 -0.004 0.000 0.206 252 K C 1.155 177.747 176.600 -0.014 0.000 1.081 252 K CA 0.118 56.386 56.287 -0.032 0.000 1.053 252 K CB 0.532 33.024 32.500 -0.014 0.000 0.908 252 K HN 0.442 nan 8.250 nan 0.000 0.556 253 V N -3.340 116.562 119.914 -0.020 0.000 2.599 253 V HA 0.263 4.381 4.120 -0.004 0.000 0.237 253 V C 0.858 176.946 176.094 -0.010 0.000 1.081 253 V CA 0.118 62.413 62.300 -0.008 0.000 1.107 253 V CB 0.530 32.348 31.823 -0.008 0.000 0.808 253 V HN -0.083 nan 8.190 nan 0.000 0.486 254 S N 1.818 117.507 115.700 -0.020 0.000 2.718 254 S HA 0.587 5.054 4.470 -0.004 0.000 0.300 254 S C -2.790 171.794 174.600 -0.026 0.000 1.117 254 S CA -0.982 57.209 58.200 -0.015 0.000 1.002 254 S CB 1.505 64.697 63.200 -0.013 0.000 1.092 254 S HN 0.452 nan 8.310 nan 0.000 0.542 255 P HA 0.181 nan 4.420 nan 0.000 0.268 255 P C -2.558 174.711 177.300 -0.052 0.000 1.204 255 P CA -0.951 62.145 63.100 -0.008 0.000 0.768 255 P CB -0.329 31.388 31.700 0.030 0.000 0.842 256 P HA 0.065 nan 4.420 nan 0.000 0.286 256 P C 0.202 177.348 177.300 -0.258 0.000 1.293 256 P CA -0.096 62.770 63.100 -0.391 0.000 0.770 256 P CB 0.129 31.337 31.700 -0.820 0.000 1.206 257 F N -4.853 115.090 119.950 -0.012 0.000 2.935 257 F HA -0.240 4.284 4.527 -0.005 0.000 0.317 257 F C 0.939 176.734 175.800 -0.008 0.000 0.699 257 F CA 0.988 58.982 58.000 -0.010 0.000 1.127 257 F CB -2.239 36.757 39.000 -0.007 0.000 1.491 257 F HN 0.204 nan 8.300 nan 0.000 0.337 258 K N 1.686 122.131 120.400 0.076 0.000 2.138 258 K HA 0.492 4.810 4.320 -0.004 0.000 0.251 258 K C 0.459 177.080 176.600 0.035 0.000 1.015 258 K CA -0.134 56.189 56.287 0.060 0.000 0.917 258 K CB 0.974 33.494 32.500 0.033 0.000 1.021 258 K HN 0.485 nan 8.250 nan 0.000 0.485 259 Q N -1.114 118.703 119.800 0.028 0.000 2.511 259 Q HA 0.761 5.098 4.340 -0.004 0.000 0.289 259 Q C -1.869 174.125 176.000 -0.009 0.000 1.021 259 Q CA -1.273 54.532 55.803 0.003 0.000 0.785 259 Q CB 2.142 30.881 28.738 0.001 0.000 1.472 259 Q HN 0.589 nan 8.270 nan 0.000 0.411 260 A N 0.793 123.589 122.820 -0.041 0.000 2.604 260 A HA 0.642 4.960 4.320 -0.004 0.000 0.295 260 A C -1.562 175.915 177.584 -0.178 0.000 1.067 260 A CA -0.745 51.260 52.037 -0.053 0.000 0.683 260 A CB 1.931 20.939 19.000 0.013 0.000 1.281 260 A HN 0.731 nan 8.150 nan 0.000 0.407 261 E N -0.230 119.857 120.200 -0.188 0.000 2.264 261 E HA 0.829 5.177 4.350 -0.004 0.000 0.260 261 E C -1.267 175.176 176.600 -0.262 0.000 0.961 261 E CA -0.511 55.670 56.400 -0.365 0.000 0.834 261 E CB 2.055 31.636 29.700 -0.198 0.000 1.230 261 E HN 0.686 nan 8.360 nan 0.000 0.412 262 F N -1.946 117.993 119.950 -0.018 0.000 2.807 262 F HA 0.431 4.955 4.527 -0.004 0.000 0.316 262 F C -1.524 174.268 175.800 -0.012 0.000 1.162 262 F CA -1.430 56.553 58.000 -0.027 0.000 0.910 262 F CB 0.538 39.513 39.000 -0.042 0.000 1.314 262 F HN 0.091 nan 8.300 nan 0.000 0.454 263 D N 1.480 122.065 120.400 0.310 0.000 2.163 263 D HA 0.613 5.251 4.640 -0.004 0.000 0.248 263 D C -0.543 175.880 176.300 0.205 0.000 1.035 263 D CA 0.065 54.180 54.000 0.192 0.000 0.872 263 D CB 2.373 43.226 40.800 0.088 0.000 1.183 263 D HN 0.577 nan 8.370 nan 0.000 0.445 264 I N 2.260 122.936 120.570 0.178 0.000 2.476 264 I HA 0.170 4.338 4.170 -0.004 0.000 0.281 264 I C -0.387 175.795 176.117 0.108 0.000 1.040 264 I CA -0.566 60.828 61.300 0.156 0.000 1.094 264 I CB 1.320 39.446 38.000 0.210 0.000 1.219 264 I HN 0.083 nan 8.210 nan 0.000 0.450 265 L N 6.386 127.650 121.223 0.068 0.000 2.319 265 L HA 0.268 4.606 4.340 -0.004 0.000 0.280 265 L C 0.674 177.572 176.870 0.046 0.000 1.099 265 L CA -0.402 54.462 54.840 0.039 0.000 0.828 265 L CB 0.154 42.215 42.059 0.003 0.000 1.150 265 L HN 0.650 nan 8.230 nan 0.000 0.442 266 Y N 1.620 121.954 120.300 0.056 0.000 2.846 266 Y HA 0.255 4.803 4.550 -0.004 0.000 0.352 266 Y C 1.410 177.338 175.900 0.046 0.000 1.298 266 Y CA -0.214 57.931 58.100 0.076 0.000 1.634 266 Y CB -0.785 37.710 38.460 0.058 0.000 1.214 266 Y HN 0.975 nan 8.280 nan 0.000 0.529 267 G N 1.877 110.729 108.800 0.088 0.000 2.198 267 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.260 267 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.260 267 G C 0.297 175.033 174.900 -0.273 0.000 1.025 267 G CA 0.951 46.018 45.100 -0.055 0.000 0.769 267 G HN 1.385 nan 8.290 nan 0.000 0.507 268 Q N -2.033 117.593 119.800 -0.290 0.000 2.181 268 Q HA 0.462 4.800 4.340 -0.004 0.000 0.244 268 Q C 1.214 177.068 176.000 -0.244 0.000 0.745 268 Q CA 1.156 56.802 55.803 -0.261 0.000 0.934 268 Q CB 0.898 29.563 28.738 -0.121 0.000 1.220 268 Q HN 2.020 nan 8.270 nan 0.000 0.478 269 G N 1.022 109.729 108.800 -0.154 0.000 2.610 269 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.304 269 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.304 269 G C -0.640 174.320 174.900 0.099 0.000 1.309 269 G CA -0.471 44.640 45.100 0.017 0.000 0.906 269 G HN 0.193 nan 8.290 nan 0.000 0.521 270 I N 1.233 121.919 120.570 0.193 0.000 2.752 270 I HA 0.113 4.281 4.170 -0.004 0.000 0.286 270 I C 1.507 177.575 176.117 -0.082 0.000 1.180 270 I CA 0.799 62.061 61.300 -0.063 0.000 1.404 270 I CB 0.852 38.604 38.000 -0.413 0.000 1.389 270 I HN 0.549 nan 8.210 nan 0.000 0.549 271 S N 7.024 122.698 115.700 -0.042 0.000 2.898 271 S HA 0.006 4.473 4.470 -0.004 0.000 0.324 271 S C 1.533 176.081 174.600 -0.086 0.000 1.171 271 S CA -0.269 57.902 58.200 -0.050 0.000 1.288 271 S CB -0.249 62.937 63.200 -0.023 0.000 1.490 271 S HN 0.673 nan 8.310 nan 0.000 0.570 272 R N 3.353 123.786 120.500 -0.112 0.000 2.083 272 R HA -0.163 4.175 4.340 -0.004 0.000 0.237 272 R C 1.601 177.829 176.300 -0.120 0.000 1.137 272 R CA 2.264 58.285 56.100 -0.131 0.000 0.951 272 R CB -0.216 30.007 30.300 -0.128 0.000 0.851 272 R HN 0.548 nan 8.270 nan 0.000 0.434 273 E N -0.352 119.783 120.200 -0.109 0.000 2.031 273 E HA -0.089 4.258 4.350 -0.004 0.000 0.193 273 E C 1.923 178.444 176.600 -0.133 0.000 0.994 273 E CA 1.585 57.912 56.400 -0.122 0.000 0.800 273 E CB -0.677 28.958 29.700 -0.108 0.000 0.752 273 E HN 0.590 nan 8.360 nan 0.000 0.447 274 G N -0.059 108.678 108.800 -0.105 0.000 2.440 274 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.218 274 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.218 274 G C 1.768 176.615 174.900 -0.089 0.000 1.154 274 G CA 1.147 46.190 45.100 -0.095 0.000 0.767 274 G HN 0.247 nan 8.290 nan 0.000 0.552 275 S N 0.011 115.667 115.700 -0.073 0.000 2.423 275 S HA -0.020 4.448 4.470 -0.004 0.000 0.231 275 S C 2.115 176.647 174.600 -0.114 0.000 1.014 275 S CA 0.454 58.617 58.200 -0.062 0.000 0.965 275 S CB -0.139 63.028 63.200 -0.056 0.000 0.785 275 S HN 0.171 nan 8.310 nan 0.000 0.495 276 L N 0.952 122.087 121.223 -0.146 0.000 2.275 276 L HA 0.129 4.466 4.340 -0.004 0.000 0.215 276 L C 1.706 178.453 176.870 -0.204 0.000 1.119 276 L CA 1.279 56.007 54.840 -0.186 0.000 0.790 276 L CB -0.481 41.462 42.059 -0.194 0.000 0.919 276 L HN 0.329 nan 8.230 nan 0.000 0.443 277 I N -1.368 119.078 120.570 -0.206 0.000 2.494 277 I HA -0.145 4.023 4.170 -0.004 0.000 0.250 277 I C 1.818 177.860 176.117 -0.126 0.000 1.112 277 I CA 0.458 61.609 61.300 -0.248 0.000 1.438 277 I CB -0.215 37.527 38.000 -0.429 0.000 1.111 277 I HN 0.167 nan 8.210 nan 0.000 0.431 278 D N 0.985 121.331 120.400 -0.090 0.000 2.149 278 D HA -0.181 4.457 4.640 -0.004 0.000 0.198 278 D C 2.153 178.422 176.300 -0.052 0.000 0.990 278 D CA 1.416 55.398 54.000 -0.031 0.000 0.839 278 D CB -0.112 40.674 40.800 -0.024 0.000 0.948 278 D HN 0.289 nan 8.370 nan 0.000 0.460 279 M N -0.016 119.510 119.600 -0.123 0.000 2.435 279 M HA 0.062 4.539 4.480 -0.004 0.000 0.265 279 M C 2.046 178.226 176.300 -0.199 0.000 1.104 279 M CA 0.567 55.730 55.300 -0.229 0.000 1.140 279 M CB -0.224 32.196 32.600 -0.299 0.000 1.372 279 M HN -0.053 nan 8.290 nan 0.000 0.456 280 G N -0.725 108.000 108.800 -0.124 0.000 2.920 280 G HA2 0.186 4.144 3.960 -0.004 0.000 0.208 280 G HA3 0.186 4.144 3.960 -0.004 0.000 0.208 280 G C 1.312 176.301 174.900 0.147 0.000 1.159 280 G CA 0.139 45.220 45.100 -0.031 0.000 0.784 280 G HN 0.303 nan 8.290 nan 0.000 0.535 281 V N 0.303 120.301 119.914 0.140 0.000 3.048 281 V HA 0.018 4.136 4.120 -0.004 0.000 0.241 281 V C 2.481 178.697 176.094 0.204 0.000 1.129 281 V CA 1.420 63.848 62.300 0.213 0.000 1.128 281 V CB 0.556 32.529 31.823 0.250 0.000 0.849 281 V HN 0.628 nan 8.190 nan 0.000 0.475 282 E N -0.305 120.004 120.200 0.181 0.000 2.112 282 E HA -0.225 4.122 4.350 -0.004 0.000 0.190 282 E C 1.873 178.662 176.600 0.314 0.000 0.979 282 E CA 1.186 57.709 56.400 0.204 0.000 0.814 282 E CB -0.405 29.398 29.700 0.172 0.000 0.762 282 E HN 0.582 nan 8.360 nan 0.000 0.460 283 H N 0.573 119.757 119.070 0.191 0.000 2.561 283 H HA 0.137 4.691 4.556 -0.004 0.000 0.278 283 H C 1.062 176.591 175.328 0.336 0.000 1.014 283 H CA 0.770 56.997 56.048 0.299 0.000 1.211 283 H CB 0.105 30.086 29.762 0.365 0.000 1.365 283 H HN 0.493 nan 8.280 nan 0.000 0.594 284 G N -0.537 108.481 108.800 0.363 0.000 2.182 284 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.248 284 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.248 284 G C 0.434 175.394 174.900 0.100 0.000 1.042 284 G CA 0.364 45.567 45.100 0.170 0.000 0.775 284 G HN 0.410 nan 8.290 nan 0.000 0.501 285 F N -0.464 119.591 119.950 0.175 0.000 2.704 285 F HA 0.509 5.033 4.527 -0.004 0.000 0.304 285 F C 1.338 177.325 175.800 0.311 0.000 1.094 285 F CA -0.167 57.972 58.000 0.231 0.000 1.275 285 F CB 0.520 39.627 39.000 0.179 0.000 1.073 285 F HN 0.189 nan 8.300 nan 0.000 0.586 286 I N -0.256 120.554 120.570 0.401 0.000 2.865 286 I HA 0.417 4.585 4.170 -0.004 0.000 0.302 286 I C -0.632 175.657 176.117 0.287 0.000 1.140 286 I CA -0.969 60.547 61.300 0.360 0.000 1.021 286 I CB 2.731 40.921 38.000 0.317 0.000 1.233 286 I HN -0.262 nan 8.210 nan 0.000 0.427 287 R N 2.445 123.103 120.500 0.264 0.000 2.686 287 R HA 0.644 4.982 4.340 -0.004 0.000 0.286 287 R C -0.528 175.856 176.300 0.141 0.000 0.969 287 R CA -0.927 55.279 56.100 0.177 0.000 0.898 287 R CB 1.852 32.226 30.300 0.122 0.000 1.183 287 R HN 0.625 nan 8.270 nan 0.000 0.456 288 K N 0.938 121.361 120.400 0.037 0.000 2.526 288 K HA 0.152 4.470 4.320 -0.004 0.000 0.214 288 K C -0.123 176.448 176.600 -0.048 0.000 1.088 288 K CA -0.420 55.794 56.287 -0.121 0.000 1.058 288 K CB 1.269 33.603 32.500 -0.277 0.000 1.653 288 K HN 0.535 nan 8.250 nan 0.000 0.521 289 S N 1.201 116.917 115.700 0.027 0.000 2.485 289 S HA 0.475 4.943 4.470 -0.004 0.000 0.312 289 S C 1.137 175.782 174.600 0.075 0.000 1.102 289 S CA 0.715 58.940 58.200 0.042 0.000 1.066 289 S CB -0.707 62.521 63.200 0.046 0.000 1.102 289 S HN 1.959 nan 8.310 nan 0.000 0.519 290 G N 3.301 112.131 108.800 0.049 0.000 2.248 290 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.263 290 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.263 290 G C 0.366 175.388 174.900 0.203 0.000 1.082 290 G CA 0.423 45.576 45.100 0.088 0.000 0.863 290 G HN 1.921 nan 8.290 nan 0.000 0.495 291 S N -3.109 112.618 115.700 0.044 0.000 3.445 291 S HA -0.238 4.229 4.470 -0.004 0.000 0.319 291 S C 0.384 174.908 174.600 -0.128 0.000 1.209 291 S CA 1.952 60.104 58.200 -0.080 0.000 0.934 291 S CB -1.404 61.794 63.200 -0.004 0.000 0.999 291 S HN 1.405 nan 8.310 nan 0.000 0.582 292 W N 1.768 122.945 121.300 -0.205 0.000 2.394 292 W HA 0.606 5.264 4.660 -0.003 0.000 0.312 292 W C -0.052 176.421 176.519 -0.076 0.000 0.981 292 W CA -0.995 56.288 57.345 -0.103 0.000 1.519 292 W CB 0.002 29.442 29.460 -0.032 0.000 1.304 292 W HN 0.202 nan 8.180 nan 0.000 0.412 293 F N 2.297 122.272 119.950 0.042 0.000 2.629 293 F HA 0.171 4.696 4.527 -0.004 0.000 0.369 293 F C 1.177 177.050 175.800 0.122 0.000 1.125 293 F CA 0.922 58.959 58.000 0.062 0.000 1.330 293 F CB 0.387 39.382 39.000 -0.008 0.000 1.071 293 F HN -0.050 nan 8.300 nan 0.000 0.595 294 T N 3.281 118.065 114.554 0.383 0.000 3.395 294 T HA 0.143 4.490 4.350 -0.004 0.000 0.330 294 T C -1.828 173.055 174.700 0.305 0.000 1.076 294 T CA -0.531 61.740 62.100 0.285 0.000 1.070 294 T CB 0.575 69.570 68.868 0.213 0.000 1.119 294 T HN 0.328 nan 8.240 nan 0.000 0.462 295 Y N 4.764 125.143 120.300 0.133 0.000 2.717 295 Y HA 0.379 4.926 4.550 -0.004 0.000 0.329 295 Y C 0.626 176.583 175.900 0.095 0.000 1.017 295 Y CA -1.758 56.411 58.100 0.115 0.000 1.275 295 Y CB -0.105 38.409 38.460 0.091 0.000 1.109 295 Y HN 0.920 nan 8.280 nan 0.000 0.511 296 E N 3.853 123.935 120.200 -0.197 0.000 2.452 296 E HA -0.241 4.106 4.350 -0.004 0.000 0.155 296 E C 0.824 177.331 176.600 -0.155 0.000 1.746 296 E CA 0.917 57.164 56.400 -0.254 0.000 0.636 296 E CB -1.499 27.911 29.700 -0.484 0.000 1.069 296 E HN 1.329 nan 8.360 nan 0.000 0.335 297 G N 1.656 110.427 108.800 -0.048 0.000 2.234 297 G HA2 -0.400 3.558 3.960 -0.004 0.000 0.260 297 G HA3 -0.400 3.558 3.960 -0.004 0.000 0.260 297 G C 0.139 175.049 174.900 0.017 0.000 0.987 297 G CA 0.619 45.709 45.100 -0.016 0.000 0.625 297 G HN 0.808 nan 8.290 nan 0.000 0.532 298 E N 0.852 121.071 120.200 0.033 0.000 2.267 298 E HA 0.480 4.827 4.350 -0.004 0.000 0.248 298 E C 0.497 177.172 176.600 0.124 0.000 0.899 298 E CA -0.713 55.730 56.400 0.071 0.000 0.764 298 E CB 0.515 30.251 29.700 0.060 0.000 1.227 298 E HN 0.392 nan 8.360 nan 0.000 0.421 299 Q N 4.696 124.588 119.800 0.153 0.000 2.474 299 Q HA 0.004 4.342 4.340 -0.004 0.000 0.256 299 Q C -0.373 175.737 176.000 0.183 0.000 1.048 299 Q CA 0.459 56.390 55.803 0.212 0.000 0.922 299 Q CB 0.942 29.861 28.738 0.301 0.000 1.288 299 Q HN 0.839 nan 8.270 nan 0.000 0.484 300 L N 1.005 122.335 121.223 0.178 0.000 2.537 300 L HA 0.396 4.733 4.340 -0.004 0.000 0.224 300 L C 1.084 177.956 176.870 0.004 0.000 1.065 300 L CA 0.584 55.481 54.840 0.096 0.000 0.860 300 L CB 0.423 42.533 42.059 0.086 0.000 1.086 300 L HN 0.936 nan 8.230 nan 0.000 0.482 301 G N -0.801 107.945 108.800 -0.091 0.000 2.361 301 G HA2 0.309 4.267 3.960 -0.004 0.000 0.331 301 G HA3 0.309 4.267 3.960 -0.004 0.000 0.331 301 G C -1.395 173.048 174.900 -0.762 0.000 1.324 301 G CA -0.254 44.581 45.100 -0.443 0.000 0.984 301 G HN 0.115 nan 8.290 nan 0.000 0.586 302 Q N -0.996 118.186 119.800 -1.030 0.000 2.205 302 Q HA 0.955 5.292 4.340 -0.004 0.000 0.249 302 Q C 1.388 177.194 176.000 -0.323 0.000 0.948 302 Q CA 0.906 56.144 55.803 -0.942 0.000 0.895 302 Q CB 1.135 29.279 28.738 -0.990 0.000 1.249 302 Q HN 2.871 nan 8.270 nan 0.000 0.458 303 G N -0.793 107.893 108.800 -0.190 0.000 2.698 303 G HA2 0.228 4.185 3.960 -0.004 0.000 0.233 303 G HA3 0.228 4.185 3.960 -0.004 0.000 0.233 303 G C 0.723 175.741 174.900 0.196 0.000 1.352 303 G CA 1.211 46.300 45.100 -0.018 0.000 0.879 303 G HN 1.755 nan 8.290 nan 0.000 0.567 304 K N -1.902 118.600 120.400 0.169 0.000 2.273 304 K HA 0.706 5.024 4.320 -0.004 0.000 0.206 304 K C 2.800 179.414 176.600 0.025 0.000 1.072 304 K CA 1.881 58.274 56.287 0.177 0.000 0.953 304 K CB -1.305 31.282 32.500 0.146 0.000 1.043 304 K HN 2.067 nan 8.250 nan 0.000 0.477 305 E N 2.116 122.325 120.200 0.014 0.000 2.393 305 E HA -0.197 4.151 4.350 -0.004 0.000 0.201 305 E C 1.695 178.278 176.600 -0.029 0.000 1.025 305 E CA 1.553 57.946 56.400 -0.012 0.000 0.856 305 E CB -0.816 28.881 29.700 -0.004 0.000 0.771 305 E HN 0.620 nan 8.360 nan 0.000 0.526 306 N N -1.038 117.643 118.700 -0.031 0.000 2.392 306 N HA 0.193 4.931 4.740 -0.004 0.000 0.177 306 N C 1.954 177.423 175.510 -0.068 0.000 1.066 306 N CA 0.948 53.965 53.050 -0.055 0.000 0.895 306 N CB 0.598 39.032 38.487 -0.088 0.000 0.988 306 N HN 0.477 nan 8.380 nan 0.000 0.457 307 A N 1.758 124.536 122.820 -0.071 0.000 1.924 307 A HA -0.043 4.274 4.320 -0.004 0.000 0.211 307 A C 2.156 179.647 177.584 -0.156 0.000 1.198 307 A CA 0.513 52.471 52.037 -0.132 0.000 0.657 307 A CB -0.262 18.573 19.000 -0.276 0.000 0.852 307 A HN 0.276 nan 8.150 nan 0.000 0.454 308 R N -0.072 120.340 120.500 -0.146 0.000 2.148 308 R HA -0.050 4.288 4.340 -0.004 0.000 0.227 308 R C 1.949 178.195 176.300 -0.089 0.000 1.103 308 R CA 1.912 57.936 56.100 -0.127 0.000 0.983 308 R CB -0.546 29.692 30.300 -0.104 0.000 0.874 308 R HN 0.307 nan 8.270 nan 0.000 0.451 309 K N 0.134 120.490 120.400 -0.072 0.000 2.217 309 K HA -0.030 4.288 4.320 -0.004 0.000 0.202 309 K C 2.340 178.909 176.600 -0.051 0.000 1.051 309 K CA 1.478 57.733 56.287 -0.053 0.000 0.952 309 K CB -1.391 31.083 32.500 -0.043 0.000 0.736 309 K HN 0.414 nan 8.250 nan 0.000 0.453 310 F N 0.838 120.753 119.950 -0.059 0.000 2.206 310 F HA 0.250 4.775 4.527 -0.004 0.000 0.298 310 F C 2.386 178.159 175.800 -0.045 0.000 1.090 310 F CA 1.373 59.346 58.000 -0.044 0.000 1.323 310 F CB -0.622 38.353 39.000 -0.041 0.000 1.028 310 F HN 0.154 nan 8.300 nan 0.000 0.492 311 L N 0.581 121.762 121.223 -0.069 0.000 2.179 311 L HA -0.033 4.305 4.340 -0.004 0.000 0.208 311 L C 3.126 179.959 176.870 -0.061 0.000 1.096 311 L CA 0.963 55.761 54.840 -0.070 0.000 0.779 311 L CB -0.995 41.001 42.059 -0.105 0.000 0.922 311 L HN 0.418 nan 8.230 nan 0.000 0.443 312 L N -0.867 120.319 121.223 -0.061 0.000 2.450 312 L HA -0.206 4.132 4.340 -0.004 0.000 0.225 312 L C 2.034 178.880 176.870 -0.040 0.000 1.145 312 L CA 2.097 56.905 54.840 -0.053 0.000 0.801 312 L CB -1.190 40.839 42.059 -0.050 0.000 0.924 312 L HN 0.354 nan 8.230 nan 0.000 0.447 313 E N 0.010 120.189 120.200 -0.034 0.000 2.062 313 E HA 0.063 4.411 4.350 -0.004 0.000 0.196 313 E C 0.296 176.884 176.600 -0.020 0.000 0.949 313 E CA 0.152 56.538 56.400 -0.024 0.000 0.889 313 E CB -0.050 29.640 29.700 -0.017 0.000 0.928 313 E HN 0.854 nan 8.360 nan 0.000 0.476 314 N N 2.891 121.582 118.700 -0.015 0.000 2.421 314 N HA -0.032 4.706 4.740 -0.004 0.000 0.260 314 N C 0.579 176.078 175.510 -0.018 0.000 1.173 314 N CA 0.376 53.421 53.050 -0.009 0.000 0.960 314 N CB 1.004 39.493 38.487 0.004 0.000 1.273 314 N HN 0.195 nan 8.380 nan 0.000 0.497 315 T N -1.677 112.864 114.554 -0.022 0.000 2.915 315 T HA -0.183 4.165 4.350 -0.004 0.000 0.269 315 T C 1.176 175.860 174.700 -0.028 0.000 1.071 315 T CA 0.937 63.018 62.100 -0.032 0.000 1.132 315 T CB -0.131 68.718 68.868 -0.032 0.000 0.878 315 T HN 0.477 nan 8.240 nan 0.000 0.479 316 D N 1.345 121.738 120.400 -0.012 0.000 2.218 316 D HA -0.086 4.552 4.640 -0.004 0.000 0.204 316 D C 2.106 178.410 176.300 0.006 0.000 0.976 316 D CA 0.715 54.715 54.000 -0.001 0.000 0.853 316 D CB -0.687 40.119 40.800 0.011 0.000 0.939 316 D HN 0.427 nan 8.370 nan 0.000 0.481 317 V N 1.191 121.109 119.914 0.006 0.000 2.323 317 V HA -0.078 4.039 4.120 -0.004 0.000 0.244 317 V C 2.591 178.648 176.094 -0.062 0.000 1.041 317 V CA 1.904 64.216 62.300 0.018 0.000 1.025 317 V CB -0.400 31.447 31.823 0.040 0.000 0.656 317 V HN 0.294 nan 8.190 nan 0.000 0.451 318 A N 0.044 122.816 122.820 -0.080 0.000 1.930 318 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 318 A C 2.012 179.522 177.584 -0.124 0.000 1.175 318 A CA 1.851 53.812 52.037 -0.126 0.000 0.627 318 A CB -0.801 18.135 19.000 -0.107 0.000 0.815 318 A HN 0.645 nan 8.150 nan 0.000 0.443 319 N N 0.117 118.769 118.700 -0.080 0.000 2.104 319 N HA -0.165 4.573 4.740 -0.004 0.000 0.190 319 N C 1.658 177.127 175.510 -0.068 0.000 1.024 319 N CA 1.577 54.587 53.050 -0.067 0.000 0.853 319 N CB -0.375 38.089 38.487 -0.038 0.000 1.008 319 N HN 0.642 nan 8.380 nan 0.000 0.424 320 E N 0.618 120.787 120.200 -0.051 0.000 2.058 320 E HA -0.125 4.223 4.350 -0.004 0.000 0.194 320 E C 2.127 178.668 176.600 -0.098 0.000 0.997 320 E CA 0.801 57.188 56.400 -0.021 0.000 0.801 320 E CB -0.127 29.618 29.700 0.075 0.000 0.746 320 E HN 0.407 nan 8.360 nan 0.000 0.450 321 I N 0.968 121.397 120.570 -0.235 0.000 2.226 321 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 321 I C 2.671 178.614 176.117 -0.290 0.000 1.100 321 I CA 1.176 62.266 61.300 -0.351 0.000 1.374 321 I CB -0.378 37.350 38.000 -0.454 0.000 1.057 321 I HN 0.134 nan 8.210 nan 0.000 0.413 322 E N 1.904 121.978 120.200 -0.210 0.000 2.106 322 E HA -0.244 4.104 4.350 -0.004 0.000 0.192 322 E C 2.388 178.904 176.600 -0.139 0.000 0.984 322 E CA 1.736 58.031 56.400 -0.175 0.000 0.806 322 E CB 0.043 29.663 29.700 -0.133 0.000 0.750 322 E HN 0.454 nan 8.360 nan 0.000 0.458 323 K N 0.458 120.796 120.400 -0.104 0.000 2.288 323 K HA -0.030 4.288 4.320 -0.004 0.000 0.201 323 K C 2.060 178.632 176.600 -0.047 0.000 1.048 323 K CA 1.542 57.795 56.287 -0.056 0.000 0.956 323 K CB -0.907 31.579 32.500 -0.023 0.000 0.746 323 K HN 0.291 nan 8.250 nan 0.000 0.461 324 K N 0.653 120.992 120.400 -0.101 0.000 2.166 324 K HA 0.306 4.624 4.320 -0.004 0.000 0.201 324 K C 2.087 178.543 176.600 -0.239 0.000 1.052 324 K CA 1.001 57.240 56.287 -0.081 0.000 0.969 324 K CB -0.308 32.158 32.500 -0.058 0.000 0.761 324 K HN 0.449 nan 8.250 nan 0.000 0.459 325 I N 1.266 121.609 120.570 -0.380 0.000 2.761 325 I HA -0.058 4.110 4.170 -0.004 0.000 0.261 325 I C 2.884 178.947 176.117 -0.091 0.000 1.198 325 I CA 1.124 62.244 61.300 -0.300 0.000 1.482 325 I CB -0.006 37.789 38.000 -0.341 0.000 1.100 325 I HN 0.357 nan 8.210 nan 0.000 0.445 326 K N 1.135 121.484 120.400 -0.085 0.000 2.555 326 K HA 0.106 4.424 4.320 -0.004 0.000 0.193 326 K C 1.628 178.228 176.600 0.001 0.000 1.032 326 K CA 1.351 57.615 56.287 -0.038 0.000 1.004 326 K CB -1.221 31.252 32.500 -0.045 0.000 0.804 326 K HN 0.618 nan 8.250 nan 0.000 0.496 327 E N 0.390 120.603 120.200 0.022 0.000 2.288 327 E HA 0.107 4.454 4.350 -0.004 0.000 0.200 327 E C 1.923 178.576 176.600 0.088 0.000 0.880 327 E CA 0.725 57.162 56.400 0.060 0.000 0.971 327 E CB -0.293 29.460 29.700 0.088 0.000 0.954 327 E HN 0.418 nan 8.360 nan 0.000 0.489 328 K N -0.520 119.962 120.400 0.137 0.000 2.286 328 K HA 0.050 4.368 4.320 -0.004 0.000 0.203 328 K C 0.451 177.098 176.600 0.077 0.000 1.045 328 K CA 0.836 57.212 56.287 0.148 0.000 0.935 328 K CB -0.391 32.256 32.500 0.245 0.000 0.737 328 K HN 0.387 nan 8.250 nan 0.000 0.460 329 L N -3.122 118.148 121.223 0.078 0.000 2.357 329 L HA 0.461 4.799 4.340 -0.004 0.000 0.244 329 L C 0.547 177.442 176.870 0.040 0.000 1.115 329 L CA -1.040 53.837 54.840 0.061 0.000 0.919 329 L CB 1.323 43.438 42.059 0.094 0.000 1.532 329 L HN -0.020 nan 8.230 nan 0.000 0.416 330 G N 0.000 108.819 108.800 0.031 0.000 5.446 330 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 330 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 330 G CA 0.000 45.111 45.100 0.018 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925