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 3d4g_1_E DATA FIRST_RESID 3 DATA SEQUENCE TEEGKLVIWI NGDKGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF WAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVE ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDAAL AAAQTNAAAV KVEcLEAELV VTVSRDLFGT GKLVQPGDLT DATA SEQUENCE LGSEGcQPRV SVDTDVVRFN AQLHEcSSRV QMTKDALVYS TFLLHDPRPV DATA SEQUENCE SGLSILRTNR VEVPIEcRYP RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.673 174.700 -0.046 0.000 1.109 3 T CA 0.000 62.061 62.100 -0.064 0.000 1.349 3 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 4 E N 0.014 120.194 120.200 -0.034 0.000 2.263 4 E HA 0.644 4.988 4.350 -0.010 0.000 0.264 4 E C -0.577 176.011 176.600 -0.020 0.000 0.923 4 E CA -1.036 55.349 56.400 -0.024 0.000 0.802 4 E CB 2.198 31.887 29.700 -0.018 0.000 1.228 4 E HN 0.821 nan 8.360 nan 0.000 0.417 5 E N 0.119 120.311 120.200 -0.014 0.000 2.373 5 E HA 0.338 4.682 4.350 -0.010 0.000 0.263 5 E C 0.395 176.994 176.600 -0.002 0.000 1.073 5 E CA 0.549 56.945 56.400 -0.008 0.000 0.894 5 E CB 0.558 30.254 29.700 -0.006 0.000 1.008 5 E HN 0.825 nan 8.360 nan 0.000 0.420 6 G N 3.058 111.861 108.800 0.005 0.000 2.141 6 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.242 6 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.242 6 G C -0.191 174.718 174.900 0.016 0.000 0.982 6 G CA 0.658 45.764 45.100 0.011 0.000 0.662 6 G HN 0.684 nan 8.290 nan 0.000 0.527 7 K N -1.331 119.075 120.400 0.012 0.000 2.571 7 K HA 0.824 5.138 4.320 -0.010 0.000 0.289 7 K C -1.467 175.121 176.600 -0.020 0.000 1.028 7 K CA -1.332 54.960 56.287 0.008 0.000 0.895 7 K CB 1.177 33.677 32.500 -0.001 0.000 1.534 7 K HN 0.256 nan 8.250 nan 0.000 0.421 8 L N 1.823 123.011 121.223 -0.057 0.000 2.406 8 L HA 0.463 4.797 4.340 -0.010 0.000 0.272 8 L C -1.146 175.653 176.870 -0.118 0.000 0.980 8 L CA -1.230 53.533 54.840 -0.129 0.000 0.831 8 L CB 2.186 44.075 42.059 -0.283 0.000 1.253 8 L HN 0.401 nan 8.230 nan 0.000 0.406 9 V N 4.833 124.694 119.914 -0.088 0.000 2.435 9 V HA 0.504 4.618 4.120 -0.010 0.000 0.290 9 V C 0.026 176.098 176.094 -0.037 0.000 1.030 9 V CA -0.324 61.951 62.300 -0.041 0.000 0.881 9 V CB 1.975 33.786 31.823 -0.020 0.000 0.983 9 V HN 0.497 nan 8.190 nan 0.000 0.445 10 I N 3.500 124.109 120.570 0.064 0.000 2.498 10 I HA 0.435 4.599 4.170 -0.010 0.000 0.290 10 I C -1.204 175.155 176.117 0.402 0.000 1.032 10 I CA -0.424 60.974 61.300 0.164 0.000 1.073 10 I CB 2.201 40.275 38.000 0.123 0.000 1.251 10 I HN 0.511 nan 8.210 nan 0.000 0.426 11 W N 7.197 128.579 121.300 0.138 0.000 2.429 11 W HA 0.696 5.350 4.660 -0.009 0.000 0.314 11 W C -0.382 176.266 176.519 0.215 0.000 1.062 11 W CA -0.986 56.433 57.345 0.123 0.000 1.211 11 W CB 1.280 30.796 29.460 0.094 0.000 1.305 11 W HN 0.218 nan 8.180 nan 0.000 0.476 12 I N 3.225 123.980 120.570 0.309 0.000 2.802 12 I HA 0.296 4.460 4.170 -0.010 0.000 0.298 12 I C -0.320 175.887 176.117 0.149 0.000 1.176 12 I CA -0.861 60.569 61.300 0.217 0.000 1.025 12 I CB 1.757 39.721 38.000 -0.060 0.000 1.243 12 I HN 0.246 nan 8.210 nan 0.000 0.424 13 N N 3.370 122.145 118.700 0.126 0.000 2.479 13 N HA 0.196 4.930 4.740 -0.010 0.000 0.257 13 N C 1.038 176.536 175.510 -0.020 0.000 1.232 13 N CA 1.073 54.152 53.050 0.049 0.000 0.920 13 N CB 1.538 39.931 38.487 -0.157 0.000 1.105 13 N HN 0.743 nan 8.380 nan 0.000 0.444 14 G N 0.891 109.670 108.800 -0.036 0.000 2.498 14 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.219 14 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.219 14 G C 0.682 175.574 174.900 -0.013 0.000 1.119 14 G CA 0.907 45.973 45.100 -0.057 0.000 0.766 14 G HN 0.825 nan 8.290 nan 0.000 0.552 15 D N -0.452 119.839 120.400 -0.181 0.000 2.340 15 D HA 0.067 4.701 4.640 -0.010 0.000 0.220 15 D C 0.870 177.053 176.300 -0.196 0.000 1.039 15 D CA 0.196 54.046 54.000 -0.250 0.000 0.866 15 D CB 0.211 40.671 40.800 -0.567 0.000 0.913 15 D HN 0.002 nan 8.370 nan 0.000 0.523 16 K N 0.171 120.484 120.400 -0.145 0.000 2.132 16 K HA 0.529 4.843 4.320 -0.010 0.000 0.241 16 K C 0.840 177.375 176.600 -0.108 0.000 1.000 16 K CA -0.753 55.470 56.287 -0.106 0.000 0.911 16 K CB 0.866 33.292 32.500 -0.124 0.000 1.093 16 K HN 0.021 nan 8.250 nan 0.000 0.460 17 G N 1.848 110.582 108.800 -0.109 0.000 3.102 17 G HA2 0.080 4.035 3.960 -0.010 0.000 0.264 17 G HA3 0.080 4.035 3.960 -0.010 0.000 0.264 17 G C 0.673 175.470 174.900 -0.171 0.000 0.788 17 G CA -0.111 44.886 45.100 -0.173 0.000 2.029 17 G HN 0.592 nan 8.290 nan 0.000 0.608 18 Y N -0.585 119.648 120.300 -0.112 0.000 2.457 18 Y HA 0.036 4.580 4.550 -0.010 0.000 0.292 18 Y C 1.965 177.839 175.900 -0.044 0.000 1.125 18 Y CA 0.597 58.637 58.100 -0.100 0.000 1.254 18 Y CB -0.474 37.921 38.460 -0.109 0.000 1.012 18 Y HN 0.358 nan 8.280 nan 0.000 0.555 19 N N 0.769 119.361 118.700 -0.181 0.000 2.216 19 N HA -0.044 4.690 4.740 -0.010 0.000 0.183 19 N C 2.189 177.694 175.510 -0.009 0.000 1.017 19 N CA 1.102 54.130 53.050 -0.037 0.000 0.861 19 N CB -0.454 37.959 38.487 -0.124 0.000 0.986 19 N HN 0.533 nan 8.380 nan 0.000 0.428 20 G N 1.257 110.027 108.800 -0.050 0.000 2.421 20 G HA2 -0.219 3.736 3.960 -0.010 0.000 0.216 20 G HA3 -0.219 3.736 3.960 -0.010 0.000 0.216 20 G C 1.426 176.343 174.900 0.028 0.000 1.171 20 G CA 0.403 45.498 45.100 -0.009 0.000 0.775 20 G HN 0.145 nan 8.290 nan 0.000 0.543 21 L N 1.499 122.734 121.223 0.020 0.000 2.079 21 L HA 0.064 4.398 4.340 -0.010 0.000 0.210 21 L C 3.043 179.992 176.870 0.132 0.000 1.081 21 L CA 2.069 56.946 54.840 0.062 0.000 0.752 21 L CB -0.703 41.341 42.059 -0.025 0.000 0.896 21 L HN 0.250 nan 8.230 nan 0.000 0.433 22 A N -1.056 121.829 122.820 0.108 0.000 1.972 22 A HA -0.218 4.096 4.320 -0.010 0.000 0.219 22 A C 2.156 179.812 177.584 0.120 0.000 1.169 22 A CA 1.712 53.818 52.037 0.115 0.000 0.635 22 A CB -0.541 18.529 19.000 0.117 0.000 0.810 22 A HN 0.607 nan 8.150 nan 0.000 0.446 23 E N -0.393 119.869 120.200 0.103 0.000 2.077 23 E HA -0.117 4.227 4.350 -0.010 0.000 0.193 23 E C 1.919 178.605 176.600 0.143 0.000 0.989 23 E CA 1.268 57.730 56.400 0.102 0.000 0.800 23 E CB -0.240 29.502 29.700 0.070 0.000 0.746 23 E HN 0.403 nan 8.360 nan 0.000 0.452 24 V N 0.750 120.762 119.914 0.164 0.000 2.407 24 V HA -0.194 3.920 4.120 -0.010 0.000 0.248 24 V C 2.282 178.608 176.094 0.387 0.000 1.055 24 V CA 1.910 64.345 62.300 0.226 0.000 1.049 24 V CB -0.865 31.045 31.823 0.145 0.000 0.662 24 V HN 0.413 nan 8.190 nan 0.000 0.455 25 G N -0.460 108.566 108.800 0.376 0.000 2.408 25 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.217 25 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.217 25 G C 1.662 176.706 174.900 0.241 0.000 1.150 25 G CA 0.371 45.657 45.100 0.310 0.000 0.776 25 G HN 0.373 nan 8.290 nan 0.000 0.542 26 K N 0.550 121.059 120.400 0.182 0.000 2.057 26 K HA -0.090 4.224 4.320 -0.010 0.000 0.207 26 K C 2.357 179.049 176.600 0.153 0.000 1.049 26 K CA 1.304 57.673 56.287 0.138 0.000 0.931 26 K CB -0.228 32.337 32.500 0.107 0.000 0.714 26 K HN 0.365 nan 8.250 nan 0.000 0.440 27 K N 0.245 120.766 120.400 0.201 0.000 2.057 27 K HA -0.143 4.171 4.320 -0.010 0.000 0.206 27 K C 2.095 178.844 176.600 0.249 0.000 1.050 27 K CA 0.976 57.401 56.287 0.230 0.000 0.935 27 K CB -0.250 32.419 32.500 0.282 0.000 0.715 27 K HN -0.036 nan 8.250 nan 0.000 0.439 28 F N 2.247 122.225 119.950 0.046 0.000 2.126 28 F HA -0.195 4.326 4.527 -0.010 0.000 0.299 28 F C 2.220 177.946 175.800 -0.123 0.000 1.096 28 F CA 2.039 59.875 58.000 -0.273 0.000 1.255 28 F CB -0.170 38.713 39.000 -0.195 0.000 0.997 28 F HN 0.212 nan 8.300 nan 0.000 0.479 29 E N 0.186 120.415 120.200 0.048 0.000 2.072 29 E HA -0.268 4.077 4.350 -0.010 0.000 0.191 29 E C 2.355 178.922 176.600 -0.056 0.000 0.985 29 E CA 1.216 57.601 56.400 -0.024 0.000 0.801 29 E CB -0.222 29.508 29.700 0.050 0.000 0.750 29 E HN 0.425 nan 8.360 nan 0.000 0.452 30 K N 0.286 120.685 120.400 -0.002 0.000 2.009 30 K HA -0.209 4.105 4.320 -0.010 0.000 0.210 30 K C 1.457 178.044 176.600 -0.022 0.000 1.049 30 K CA 2.135 58.426 56.287 0.007 0.000 0.929 30 K CB 0.008 32.537 32.500 0.048 0.000 0.714 30 K HN 0.077 nan 8.250 nan 0.000 0.440 31 D N -0.931 119.450 120.400 -0.032 0.000 2.194 31 D HA -0.053 4.581 4.640 -0.010 0.000 0.204 31 D C 1.417 177.640 176.300 -0.129 0.000 0.964 31 D CA 1.245 55.227 54.000 -0.030 0.000 0.846 31 D CB 0.114 40.972 40.800 0.096 0.000 0.962 31 D HN 0.260 nan 8.370 nan 0.000 0.490 32 T N -1.914 112.466 114.554 -0.290 0.000 2.978 32 T HA 0.333 4.677 4.350 -0.010 0.000 0.248 32 T C 1.541 176.108 174.700 -0.222 0.000 1.018 32 T CA 0.554 62.444 62.100 -0.350 0.000 1.026 32 T CB 1.116 69.515 68.868 -0.782 0.000 1.032 32 T HN 0.224 nan 8.240 nan 0.000 0.485 33 G N 1.530 110.225 108.800 -0.176 0.000 2.176 33 G HA2 -0.213 3.742 3.960 -0.010 0.000 0.253 33 G HA3 -0.213 3.742 3.960 -0.010 0.000 0.253 33 G C -0.042 174.816 174.900 -0.070 0.000 0.979 33 G CA -0.292 44.752 45.100 -0.092 0.000 0.641 33 G HN 0.464 nan 8.290 nan 0.000 0.530 34 I N 1.581 122.089 120.570 -0.103 0.000 2.325 34 I HA 0.368 4.532 4.170 -0.010 0.000 0.291 34 I C 0.711 176.868 176.117 0.067 0.000 1.019 34 I CA -0.730 60.569 61.300 -0.001 0.000 1.302 34 I CB 1.478 39.519 38.000 0.069 0.000 1.401 34 I HN 0.182 nan 8.210 nan 0.000 0.485 35 K N 5.257 125.685 120.400 0.046 0.000 2.326 35 K HA 0.466 4.780 4.320 -0.010 0.000 0.275 35 K C -1.130 175.490 176.600 0.032 0.000 1.018 35 K CA -0.292 56.021 56.287 0.043 0.000 0.962 35 K CB 0.716 33.229 32.500 0.022 0.000 0.953 35 K HN 0.400 nan 8.250 nan 0.000 0.475 36 V N 3.700 123.623 119.914 0.015 0.000 2.407 36 V HA 0.214 4.328 4.120 -0.010 0.000 0.291 36 V C -0.657 175.412 176.094 -0.043 0.000 1.018 36 V CA -0.761 61.493 62.300 -0.077 0.000 0.842 36 V CB 1.772 33.493 31.823 -0.171 0.000 0.996 36 V HN 0.835 nan 8.190 nan 0.000 0.426 37 T N 4.699 119.228 114.554 -0.042 0.000 2.788 37 T HA 0.456 4.800 4.350 -0.010 0.000 0.296 37 T C -0.193 174.520 174.700 0.022 0.000 1.009 37 T CA -0.291 61.811 62.100 0.004 0.000 0.949 37 T CB 1.284 70.163 68.868 0.018 0.000 0.946 37 T HN 0.323 nan 8.240 nan 0.000 0.453 38 V N 4.797 124.737 119.914 0.042 0.000 2.432 38 V HA 0.379 4.493 4.120 -0.010 0.000 0.275 38 V C 0.259 176.396 176.094 0.071 0.000 1.043 38 V CA -0.521 61.823 62.300 0.074 0.000 0.925 38 V CB 1.035 32.910 31.823 0.088 0.000 0.985 38 V HN 0.825 nan 8.190 nan 0.000 0.466 39 E N 3.510 123.761 120.200 0.086 0.000 2.277 39 E HA 0.504 4.848 4.350 -0.010 0.000 0.266 39 E C -0.906 175.599 176.600 -0.158 0.000 0.901 39 E CA -0.732 55.618 56.400 -0.083 0.000 0.782 39 E CB 2.048 31.701 29.700 -0.077 0.000 1.228 39 E HN 0.887 nan 8.360 nan 0.000 0.424 40 H N 0.017 118.857 119.070 -0.382 0.000 2.336 40 H HA 0.325 4.875 4.556 -0.010 0.000 0.230 40 H C -2.663 172.423 175.328 -0.402 0.000 1.426 40 H CA -2.229 53.580 56.048 -0.398 0.000 1.359 40 H CB -0.328 29.106 29.762 -0.546 0.000 1.555 40 H HN 0.231 nan 8.280 nan 0.000 0.512 41 P HA 0.039 nan 4.420 nan 0.000 0.272 41 P C 0.168 177.261 177.300 -0.345 0.000 1.223 41 P CA -0.106 62.653 63.100 -0.567 0.000 0.784 41 P CB 1.396 32.552 31.700 -0.908 0.000 0.923 42 D N 1.643 121.896 120.400 -0.244 0.000 2.362 42 D HA 0.012 4.647 4.640 -0.010 0.000 0.242 42 D C 0.424 176.632 176.300 -0.153 0.000 1.132 42 D CA 0.190 54.106 54.000 -0.141 0.000 0.907 42 D CB 0.261 41.005 40.800 -0.092 0.000 1.195 42 D HN 0.228 nan 8.370 nan 0.000 0.429 43 K N 1.841 122.178 120.400 -0.106 0.000 3.035 43 K HA -0.195 4.119 4.320 -0.010 0.000 0.262 43 K C 1.174 177.665 176.600 -0.181 0.000 1.024 43 K CA 0.709 56.918 56.287 -0.130 0.000 0.748 43 K CB -2.026 30.413 32.500 -0.102 0.000 1.247 43 K HN 0.510 nan 8.250 nan 0.000 0.482 44 L N -0.372 120.730 121.223 -0.203 0.000 2.201 44 L HA -0.093 4.242 4.340 -0.010 0.000 0.212 44 L C 2.296 179.095 176.870 -0.118 0.000 1.105 44 L CA 2.030 56.777 54.840 -0.155 0.000 0.775 44 L CB -0.428 41.568 42.059 -0.105 0.000 0.913 44 L HN 0.266 nan 8.230 nan 0.000 0.440 45 E N 1.049 120.938 120.200 -0.519 0.000 2.204 45 E HA -0.254 4.090 4.350 -0.010 0.000 0.194 45 E C 1.565 178.029 176.600 -0.227 0.000 0.989 45 E CA 1.790 57.794 56.400 -0.659 0.000 0.824 45 E CB -0.411 28.331 29.700 -1.596 0.000 0.756 45 E HN 0.828 nan 8.360 nan 0.000 0.477 46 E N 0.704 120.792 120.200 -0.186 0.000 2.140 46 E HA 0.027 4.372 4.350 -0.010 0.000 0.191 46 E C 2.090 178.676 176.600 -0.024 0.000 0.973 46 E CA 0.343 56.694 56.400 -0.080 0.000 0.829 46 E CB 0.125 29.768 29.700 -0.094 0.000 0.781 46 E HN 0.225 nan 8.360 nan 0.000 0.466 47 K N 0.544 120.949 120.400 0.009 0.000 2.103 47 K HA -0.090 4.224 4.320 -0.010 0.000 0.204 47 K C 1.941 178.632 176.600 0.152 0.000 1.052 47 K CA 0.798 57.136 56.287 0.086 0.000 0.945 47 K CB -0.194 32.363 32.500 0.095 0.000 0.722 47 K HN 0.013 nan 8.250 nan 0.000 0.443 48 F N 3.461 123.457 119.950 0.077 0.000 2.043 48 F HA -0.200 4.321 4.527 -0.010 0.000 0.297 48 F C -1.115 174.499 175.800 -0.310 0.000 1.118 48 F CA 1.487 59.389 58.000 -0.163 0.000 1.202 48 F CB -1.025 37.736 39.000 -0.398 0.000 0.965 48 F HN -0.009 nan 8.300 nan 0.000 0.482 49 P HA -0.190 nan 4.420 nan 0.000 0.220 49 P C 1.189 178.297 177.300 -0.320 0.000 1.148 49 P CA 1.804 64.650 63.100 -0.423 0.000 0.803 49 P CB -0.248 31.398 31.700 -0.090 0.000 0.782 50 Q N -0.038 119.637 119.800 -0.209 0.000 2.046 50 Q HA -0.087 4.248 4.340 -0.010 0.000 0.200 50 Q C 2.338 178.227 176.000 -0.184 0.000 0.975 50 Q CA 1.961 57.675 55.803 -0.147 0.000 0.836 50 Q CB -0.667 28.025 28.738 -0.075 0.000 0.896 50 Q HN 0.235 nan 8.270 nan 0.000 0.428 51 V N -2.321 117.463 119.914 -0.217 0.000 2.488 51 V HA 0.048 4.162 4.120 -0.010 0.000 0.246 51 V C 2.156 178.042 176.094 -0.347 0.000 1.046 51 V CA 1.321 63.489 62.300 -0.220 0.000 1.053 51 V CB -1.038 30.701 31.823 -0.140 0.000 0.679 51 V HN 0.247 nan 8.190 nan 0.000 0.458 52 A N 0.931 123.392 122.820 -0.598 0.000 1.972 52 A HA 0.073 4.388 4.320 -0.010 0.000 0.219 52 A C 2.445 179.792 177.584 -0.395 0.000 1.169 52 A CA 2.184 53.825 52.037 -0.659 0.000 0.635 52 A CB -0.986 17.252 19.000 -1.270 0.000 0.810 52 A HN 0.960 nan 8.150 nan 0.000 0.446 53 A N -0.273 122.349 122.820 -0.330 0.000 2.015 53 A HA -0.060 4.254 4.320 -0.010 0.000 0.219 53 A C 2.257 179.749 177.584 -0.153 0.000 1.163 53 A CA 2.154 54.068 52.037 -0.205 0.000 0.646 53 A CB -1.157 17.744 19.000 -0.165 0.000 0.806 53 A HN 0.801 nan 8.150 nan 0.000 0.448 54 T N -4.518 109.942 114.554 -0.157 0.000 3.148 54 T HA 0.385 4.729 4.350 -0.010 0.000 0.253 54 T C 1.341 175.972 174.700 -0.115 0.000 1.134 54 T CA 1.105 63.135 62.100 -0.117 0.000 1.051 54 T CB -0.018 68.788 68.868 -0.103 0.000 0.959 54 T HN 1.659 nan 8.240 nan 0.000 0.525 55 G N 0.697 109.412 108.800 -0.142 0.000 2.175 55 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.244 55 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.244 55 G C -0.163 174.654 174.900 -0.138 0.000 0.982 55 G CA 0.146 45.170 45.100 -0.126 0.000 0.641 55 G HN 0.582 nan 8.290 nan 0.000 0.527 56 D N 0.063 120.362 120.400 -0.169 0.000 2.538 56 D HA 0.626 5.261 4.640 -0.010 0.000 0.262 56 D C 1.155 177.305 176.300 -0.249 0.000 1.186 56 D CA 0.850 54.751 54.000 -0.165 0.000 1.090 56 D CB 0.089 40.815 40.800 -0.124 0.000 1.187 56 D HN 1.425 nan 8.370 nan 0.000 0.614 57 G N 0.350 108.991 108.800 -0.264 0.000 2.757 57 G HA2 -0.090 3.865 3.960 -0.010 0.000 0.638 57 G HA3 -0.090 3.865 3.960 -0.010 0.000 0.638 57 G C -2.807 171.823 174.900 -0.450 0.000 1.344 57 G CA -0.698 44.129 45.100 -0.456 0.000 0.855 57 G HN 0.382 nan 8.290 nan 0.000 0.537 58 P HA 0.284 nan 4.420 nan 0.000 0.274 58 P C 0.132 177.282 177.300 -0.249 0.000 1.256 58 P CA -0.128 62.648 63.100 -0.540 0.000 0.795 58 P CB 0.848 31.977 31.700 -0.950 0.000 1.038 59 D N -0.172 120.132 120.400 -0.161 0.000 2.123 59 D HA 0.040 4.674 4.640 -0.010 0.000 0.200 59 D C 0.717 176.984 176.300 -0.055 0.000 0.976 59 D CA 1.457 55.405 54.000 -0.086 0.000 0.831 59 D CB 0.261 41.013 40.800 -0.080 0.000 0.974 59 D HN 0.352 nan 8.370 nan 0.000 0.469 60 I N 0.933 121.467 120.570 -0.059 0.000 2.545 60 I HA 0.354 4.518 4.170 -0.010 0.000 0.292 60 I C -0.600 175.520 176.117 0.006 0.000 1.040 60 I CA -0.785 60.509 61.300 -0.010 0.000 1.068 60 I CB 3.238 41.281 38.000 0.071 0.000 1.251 60 I HN -0.192 nan 8.210 nan 0.000 0.424 61 I N 5.240 125.766 120.570 -0.073 0.000 2.436 61 I HA 0.470 4.634 4.170 -0.010 0.000 0.289 61 I C -1.509 174.707 176.117 0.166 0.000 1.010 61 I CA -0.458 60.825 61.300 -0.028 0.000 1.098 61 I CB 1.320 38.915 38.000 -0.675 0.000 1.266 61 I HN 0.343 nan 8.210 nan 0.000 0.434 62 F N 7.992 128.100 119.950 0.263 0.000 2.410 62 F HA 0.522 5.043 4.527 -0.010 0.000 0.349 62 F C -0.297 175.794 175.800 0.486 0.000 1.117 62 F CA -0.057 58.146 58.000 0.338 0.000 1.104 62 F CB 1.156 40.289 39.000 0.222 0.000 1.122 62 F HN 0.452 nan 8.300 nan 0.000 0.483 63 W N 1.860 123.431 121.300 0.452 0.000 2.989 63 W HA 0.616 5.270 4.660 -0.011 0.000 0.344 63 W C -1.211 175.510 176.519 0.337 0.000 1.233 63 W CA -1.325 56.206 57.345 0.310 0.000 1.187 63 W CB 1.531 31.105 29.460 0.190 0.000 1.443 63 W HN 0.637 nan 8.180 nan 0.000 0.573 64 A N 2.319 125.021 122.820 -0.196 0.000 2.507 64 A HA -0.030 4.284 4.320 -0.010 0.000 0.235 64 A C 1.407 179.200 177.584 0.348 0.000 1.070 64 A CA 1.027 53.073 52.037 0.014 0.000 0.768 64 A CB -0.177 18.697 19.000 -0.210 0.000 1.011 64 A HN 0.788 nan 8.150 nan 0.000 0.502 65 H N 1.143 120.316 119.070 0.171 0.000 2.518 65 H HA -0.141 4.410 4.556 -0.010 0.000 0.289 65 H C 1.008 176.497 175.328 0.268 0.000 1.051 65 H CA 1.433 57.573 56.048 0.154 0.000 1.280 65 H CB -0.361 29.391 29.762 -0.016 0.000 1.380 65 H HN 0.829 nan 8.280 nan 0.000 0.566 66 D N 1.152 121.336 120.400 -0.360 0.000 2.264 66 D HA -0.155 4.479 4.640 -0.010 0.000 0.208 66 D C 1.771 178.017 176.300 -0.090 0.000 0.966 66 D CA 0.336 54.172 54.000 -0.275 0.000 0.864 66 D CB -0.238 40.449 40.800 -0.189 0.000 0.933 66 D HN 0.251 nan 8.370 nan 0.000 0.499 67 R N -0.594 119.877 120.500 -0.049 0.000 2.240 67 R HA 0.076 4.410 4.340 -0.010 0.000 0.203 67 R C 1.825 177.587 176.300 -0.896 0.000 1.011 67 R CA 0.078 55.888 56.100 -0.483 0.000 1.007 67 R CB -0.498 29.416 30.300 -0.643 0.000 0.911 67 R HN 0.267 nan 8.270 nan 0.000 0.468 68 F N -0.012 119.666 119.950 -0.453 0.000 2.367 68 F HA 0.065 4.586 4.527 -0.010 0.000 0.298 68 F C 2.412 178.000 175.800 -0.353 0.000 1.094 68 F CA 1.034 58.838 58.000 -0.327 0.000 1.409 68 F CB -0.571 38.399 39.000 -0.050 0.000 1.064 68 F HN 0.093 nan 8.300 nan 0.000 0.528 69 G N -0.096 108.525 108.800 -0.299 0.000 2.422 69 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.218 69 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.218 69 G C 2.068 176.541 174.900 -0.712 0.000 1.146 69 G CA 0.822 45.451 45.100 -0.785 0.000 0.769 69 G HN 0.473 nan 8.290 nan 0.000 0.547 70 G N 0.165 108.696 108.800 -0.449 0.000 2.446 70 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.217 70 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.217 70 G C 1.627 176.459 174.900 -0.114 0.000 1.168 70 G CA 1.122 46.055 45.100 -0.279 0.000 0.771 70 G HN 0.374 nan 8.290 nan 0.000 0.551 71 Y N 1.367 121.580 120.300 -0.146 0.000 2.145 71 Y HA 0.034 4.578 4.550 -0.010 0.000 0.286 71 Y C 3.150 179.027 175.900 -0.039 0.000 1.145 71 Y CA 0.151 58.219 58.100 -0.054 0.000 1.148 71 Y CB -1.289 37.158 38.460 -0.022 0.000 0.981 71 Y HN 0.275 nan 8.280 nan 0.000 0.507 72 A N 0.037 122.893 122.820 0.060 0.000 1.877 72 A HA -0.293 4.021 4.320 -0.010 0.000 0.216 72 A C 2.306 179.918 177.584 0.046 0.000 1.186 72 A CA 1.915 53.979 52.037 0.044 0.000 0.620 72 A CB -1.026 17.967 19.000 -0.012 0.000 0.822 72 A HN 0.535 nan 8.150 nan 0.000 0.443 73 Q N -0.290 119.479 119.800 -0.051 0.000 2.181 73 Q HA -0.147 4.187 4.340 -0.010 0.000 0.205 73 Q C 1.609 177.639 176.000 0.050 0.000 0.980 73 Q CA 1.802 57.643 55.803 0.063 0.000 0.862 73 Q CB -0.166 28.590 28.738 0.030 0.000 0.905 73 Q HN 0.536 nan 8.270 nan 0.000 0.429 74 S N -0.856 114.864 115.700 0.033 0.000 2.603 74 S HA 0.169 4.633 4.470 -0.010 0.000 0.220 74 S C 0.775 175.385 174.600 0.017 0.000 0.967 74 S CA 0.539 58.753 58.200 0.023 0.000 0.920 74 S CB 0.397 63.610 63.200 0.022 0.000 0.773 74 S HN 0.720 nan 8.310 nan 0.000 0.529 75 G N 1.392 110.216 108.800 0.041 0.000 2.198 75 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.257 75 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.257 75 G C 0.406 175.317 174.900 0.020 0.000 1.042 75 G CA 0.270 45.390 45.100 0.034 0.000 0.791 75 G HN 0.529 nan 8.290 nan 0.000 0.502 76 L N -1.242 120.008 121.223 0.045 0.000 2.616 76 L HA 0.442 4.776 4.340 -0.010 0.000 0.229 76 L C 1.050 177.992 176.870 0.121 0.000 1.110 76 L CA 0.193 55.043 54.840 0.016 0.000 0.884 76 L CB 0.160 42.195 42.059 -0.040 0.000 1.115 76 L HN 0.196 nan 8.230 nan 0.000 0.481 77 L N 0.191 121.499 121.223 0.141 0.000 2.365 77 L HA 0.640 4.974 4.340 -0.010 0.000 0.273 77 L C 0.114 177.050 176.870 0.110 0.000 1.000 77 L CA -0.608 54.330 54.840 0.163 0.000 0.819 77 L CB 2.059 44.248 42.059 0.216 0.000 1.284 77 L HN -0.095 nan 8.230 nan 0.000 0.418 78 A N 2.133 125.011 122.820 0.096 0.000 2.388 78 A HA 0.237 4.551 4.320 -0.010 0.000 0.257 78 A C -0.007 177.617 177.584 0.067 0.000 1.095 78 A CA -0.260 51.819 52.037 0.070 0.000 0.791 78 A CB 0.424 19.461 19.000 0.062 0.000 1.029 78 A HN 0.787 nan 8.150 nan 0.000 0.489 79 E N 1.335 121.565 120.200 0.050 0.000 2.344 79 E HA 0.318 4.662 4.350 -0.010 0.000 0.270 79 E C -0.314 176.291 176.600 0.008 0.000 1.021 79 E CA -0.254 56.165 56.400 0.032 0.000 0.887 79 E CB 0.306 30.022 29.700 0.026 0.000 0.997 79 E HN 0.569 nan 8.360 nan 0.000 0.429 80 I N 1.526 122.073 120.570 -0.038 0.000 2.428 80 I HA 0.379 4.543 4.170 -0.010 0.000 0.296 80 I C -0.042 176.017 176.117 -0.096 0.000 0.985 80 I CA -0.537 60.704 61.300 -0.099 0.000 1.260 80 I CB 1.803 39.595 38.000 -0.347 0.000 1.389 80 I HN 0.376 nan 8.210 nan 0.000 0.484 81 T N 2.327 116.853 114.554 -0.048 0.000 3.585 81 T HA 0.496 4.840 4.350 -0.010 0.000 0.252 81 T C -2.502 172.189 174.700 -0.015 0.000 1.382 81 T CA -1.348 60.730 62.100 -0.038 0.000 1.584 81 T CB -0.133 68.730 68.868 -0.009 0.000 0.892 81 T HN 0.525 nan 8.240 nan 0.000 0.671 82 P HA 0.354 nan 4.420 nan 0.000 0.278 82 P C -0.169 177.144 177.300 0.021 0.000 1.238 82 P CA -0.234 62.898 63.100 0.053 0.000 0.794 82 P CB 0.728 32.557 31.700 0.215 0.000 0.955 83 D N 0.881 121.324 120.400 0.073 0.000 2.371 83 D HA 0.037 4.671 4.640 -0.010 0.000 0.242 83 D C 1.112 177.443 176.300 0.051 0.000 1.218 83 D CA -0.368 53.661 54.000 0.049 0.000 0.945 83 D CB 0.569 41.406 40.800 0.061 0.000 1.137 83 D HN 0.076 nan 8.370 nan 0.000 0.464 84 K N 0.432 120.838 120.400 0.010 0.000 2.103 84 K HA -0.113 4.201 4.320 -0.010 0.000 0.207 84 K C 1.888 178.504 176.600 0.026 0.000 1.048 84 K CA 1.730 58.009 56.287 -0.014 0.000 0.930 84 K CB -0.790 31.699 32.500 -0.018 0.000 0.716 84 K HN 0.503 nan 8.250 nan 0.000 0.444 85 A N -0.210 122.649 122.820 0.064 0.000 1.877 85 A HA -0.132 4.182 4.320 -0.010 0.000 0.216 85 A C 2.191 179.847 177.584 0.120 0.000 1.186 85 A CA 1.573 53.657 52.037 0.078 0.000 0.620 85 A CB -0.891 18.161 19.000 0.086 0.000 0.822 85 A HN 0.459 nan 8.150 nan 0.000 0.443 86 F N 0.515 120.503 119.950 0.063 0.000 2.146 86 F HA -0.143 4.378 4.527 -0.010 0.000 0.298 86 F C 2.512 178.439 175.800 0.212 0.000 1.096 86 F CA 2.029 60.109 58.000 0.133 0.000 1.275 86 F CB -0.326 38.776 39.000 0.170 0.000 1.008 86 F HN 0.297 nan 8.300 nan 0.000 0.480 87 Q N -0.114 119.783 119.800 0.162 0.000 2.124 87 Q HA -0.221 4.113 4.340 -0.010 0.000 0.202 87 Q C 1.691 177.764 176.000 0.122 0.000 0.977 87 Q CA 1.648 57.473 55.803 0.037 0.000 0.850 87 Q CB -0.280 28.226 28.738 -0.386 0.000 0.901 87 Q HN 0.379 nan 8.270 nan 0.000 0.429 88 D N 0.539 120.951 120.400 0.021 0.000 2.218 88 D HA -0.126 4.508 4.640 -0.010 0.000 0.204 88 D C 1.353 177.623 176.300 -0.049 0.000 0.976 88 D CA 1.097 55.098 54.000 0.002 0.000 0.853 88 D CB 0.009 40.803 40.800 -0.010 0.000 0.939 88 D HN 0.197 nan 8.370 nan 0.000 0.481 89 K N -0.372 119.958 120.400 -0.118 0.000 2.288 89 K HA 0.038 4.352 4.320 -0.010 0.000 0.201 89 K C 0.703 177.154 176.600 -0.249 0.000 1.048 89 K CA 0.468 56.629 56.287 -0.210 0.000 0.956 89 K CB 0.331 32.636 32.500 -0.325 0.000 0.746 89 K HN 0.155 nan 8.250 nan 0.000 0.461 90 L N 0.261 121.396 121.223 -0.147 0.000 2.322 90 L HA 0.325 4.659 4.340 -0.010 0.000 0.269 90 L C -0.242 176.580 176.870 -0.079 0.000 1.012 90 L CA -1.339 53.389 54.840 -0.187 0.000 0.815 90 L CB 0.534 42.402 42.059 -0.319 0.000 1.295 90 L HN -0.098 nan 8.230 nan 0.000 0.438 91 Y N 1.422 121.719 120.300 -0.004 0.000 2.526 91 Y HA 0.055 4.600 4.550 -0.010 0.000 0.330 91 Y C -1.378 174.622 175.900 0.167 0.000 1.156 91 Y CA -1.185 56.964 58.100 0.081 0.000 1.419 91 Y CB 0.092 38.594 38.460 0.070 0.000 1.250 91 Y HN 0.422 nan 8.280 nan 0.000 0.540 92 P HA -0.263 nan 4.420 nan 0.000 0.216 92 P C 1.675 179.166 177.300 0.319 0.000 1.153 92 P CA 1.504 64.828 63.100 0.373 0.000 0.858 92 P CB -0.076 31.782 31.700 0.264 0.000 0.789 93 F N 0.931 120.968 119.950 0.146 0.000 2.161 93 F HA -0.239 4.282 4.527 -0.010 0.000 0.300 93 F C 2.082 177.891 175.800 0.016 0.000 1.089 93 F CA 2.261 60.299 58.000 0.062 0.000 1.282 93 F CB -0.965 38.043 39.000 0.013 0.000 1.010 93 F HN -0.020 nan 8.300 nan 0.000 0.485 94 T N -3.128 111.483 114.554 0.096 0.000 2.857 94 T HA -0.217 4.127 4.350 -0.010 0.000 0.266 94 T C 1.805 176.364 174.700 -0.235 0.000 1.048 94 T CA 1.176 63.195 62.100 -0.135 0.000 1.139 94 T CB -1.226 67.574 68.868 -0.114 0.000 0.874 94 T HN 0.541 nan 8.240 nan 0.000 0.455 95 W N 2.071 123.356 121.300 -0.025 0.000 2.358 95 W HA 0.016 4.670 4.660 -0.009 0.000 0.303 95 W C 2.172 178.635 176.519 -0.094 0.000 1.208 95 W CA 0.444 57.761 57.345 -0.046 0.000 1.274 95 W CB -0.251 29.205 29.460 -0.008 0.000 1.138 95 W HN 0.207 nan 8.180 nan 0.000 0.515 96 D N 0.208 120.668 120.400 0.099 0.000 2.133 96 D HA -0.224 4.410 4.640 -0.010 0.000 0.195 96 D C 2.181 178.410 176.300 -0.117 0.000 0.997 96 D CA 2.011 55.992 54.000 -0.030 0.000 0.840 96 D CB -0.962 39.767 40.800 -0.118 0.000 0.947 96 D HN 0.128 nan 8.370 nan 0.000 0.452 97 A N 0.340 122.981 122.820 -0.299 0.000 2.019 97 A HA -0.094 4.220 4.320 -0.010 0.000 0.219 97 A C 1.938 179.446 177.584 -0.127 0.000 1.164 97 A CA 1.479 53.276 52.037 -0.401 0.000 0.644 97 A CB -0.290 18.248 19.000 -0.770 0.000 0.805 97 A HN 0.249 nan 8.150 nan 0.000 0.449 98 V N -2.983 116.894 119.914 -0.062 0.000 3.099 98 V HA 0.431 4.546 4.120 -0.010 0.000 0.356 98 V C 0.295 176.445 176.094 0.093 0.000 1.364 98 V CA -0.375 61.923 62.300 -0.004 0.000 1.229 98 V CB -0.922 30.853 31.823 -0.080 0.000 1.227 98 V HN 0.387 nan 8.190 nan 0.000 0.493 99 R N 0.754 121.325 120.500 0.118 0.000 2.387 99 R HA 0.581 4.915 4.340 -0.010 0.000 0.314 99 R C -1.917 174.510 176.300 0.212 0.000 0.958 99 R CA -0.750 55.432 56.100 0.138 0.000 0.846 99 R CB 1.643 32.000 30.300 0.094 0.000 1.147 99 R HN 0.475 nan 8.270 nan 0.000 0.447 100 Y N 4.664 125.001 120.300 0.063 0.000 2.354 100 Y HA 0.214 4.758 4.550 -0.010 0.000 0.330 100 Y C -0.791 175.140 175.900 0.052 0.000 1.011 100 Y CA -0.958 57.182 58.100 0.067 0.000 1.099 100 Y CB 1.353 39.860 38.460 0.079 0.000 1.179 100 Y HN 0.812 nan 8.280 nan 0.000 0.442 101 N N 4.259 122.646 118.700 -0.522 0.000 2.705 101 N HA -0.196 4.539 4.740 -0.010 0.000 0.255 101 N C 0.915 176.351 175.510 -0.123 0.000 1.008 101 N CA 1.814 54.649 53.050 -0.357 0.000 0.742 101 N CB -1.089 37.148 38.487 -0.417 0.000 0.906 101 N HN 1.401 nan 8.380 nan 0.000 0.541 102 G N -1.548 107.209 108.800 -0.072 0.000 2.168 102 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.263 102 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.263 102 G C 0.040 174.936 174.900 -0.006 0.000 0.977 102 G CA 1.032 46.114 45.100 -0.030 0.000 0.659 102 G HN 0.584 nan 8.290 nan 0.000 0.533 103 K N -0.620 119.794 120.400 0.023 0.000 2.375 103 K HA 0.669 4.983 4.320 -0.010 0.000 0.249 103 K C 0.000 176.638 176.600 0.063 0.000 0.942 103 K CA -0.990 55.321 56.287 0.039 0.000 0.806 103 K CB 1.882 34.421 32.500 0.065 0.000 1.227 103 K HN 0.081 nan 8.250 nan 0.000 0.430 104 L N 4.505 125.745 121.223 0.029 0.000 2.281 104 L HA 0.302 4.636 4.340 -0.010 0.000 0.285 104 L C 1.115 178.007 176.870 0.037 0.000 1.074 104 L CA -0.033 54.831 54.840 0.040 0.000 0.817 104 L CB 0.368 42.417 42.059 -0.017 0.000 1.168 104 L HN 0.707 nan 8.230 nan 0.000 0.434 105 I N -0.024 120.586 120.570 0.066 0.000 4.154 105 I HA 0.608 4.772 4.170 -0.010 0.000 0.334 105 I C 0.387 176.523 176.117 0.032 0.000 1.371 105 I CA -0.134 61.217 61.300 0.086 0.000 1.110 105 I CB 0.557 38.659 38.000 0.170 0.000 1.085 105 I HN 0.511 nan 8.210 nan 0.000 0.398 106 A N 0.242 123.016 122.820 -0.077 0.000 2.601 106 A HA 0.665 4.979 4.320 -0.010 0.000 0.291 106 A C -2.018 175.447 177.584 -0.199 0.000 1.075 106 A CA -0.427 51.497 52.037 -0.188 0.000 0.671 106 A CB 0.649 19.342 19.000 -0.511 0.000 1.277 106 A HN 0.174 nan 8.150 nan 0.000 0.417 107 Y N 1.564 121.809 120.300 -0.092 0.000 2.336 107 Y HA 0.432 4.976 4.550 -0.010 0.000 0.335 107 Y C -1.907 173.841 175.900 -0.254 0.000 1.046 107 Y CA -1.673 56.377 58.100 -0.085 0.000 1.198 107 Y CB 1.011 39.465 38.460 -0.011 0.000 1.182 107 Y HN 0.409 nan 8.280 nan 0.000 0.502 108 P HA 0.123 nan 4.420 nan 0.000 0.279 108 P C -0.076 177.142 177.300 -0.137 0.000 1.239 108 P CA 0.027 62.966 63.100 -0.267 0.000 0.789 108 P CB 1.755 33.188 31.700 -0.446 0.000 0.933 109 I N 0.889 121.436 120.570 -0.037 0.000 3.366 109 I HA 0.358 4.522 4.170 -0.010 0.000 0.267 109 I C 1.016 177.177 176.117 0.073 0.000 1.149 109 I CA 0.225 61.560 61.300 0.058 0.000 1.436 109 I CB -0.894 37.206 38.000 0.165 0.000 1.379 109 I HN 0.351 nan 8.210 nan 0.000 0.460 110 A N 0.586 123.454 122.820 0.079 0.000 2.604 110 A HA 0.643 4.957 4.320 -0.010 0.000 0.295 110 A C -1.179 176.469 177.584 0.107 0.000 1.067 110 A CA -0.381 51.716 52.037 0.101 0.000 0.683 110 A CB 1.459 20.529 19.000 0.117 0.000 1.281 110 A HN -0.149 nan 8.150 nan 0.000 0.407 111 V N 1.926 121.908 119.914 0.113 0.000 2.461 111 V HA 0.359 4.473 4.120 -0.010 0.000 0.275 111 V C 0.035 176.210 176.094 0.135 0.000 1.047 111 V CA -0.027 62.355 62.300 0.136 0.000 0.955 111 V CB 0.861 32.749 31.823 0.108 0.000 0.988 111 V HN 0.865 nan 8.190 nan 0.000 0.471 112 E N 3.236 123.549 120.200 0.188 0.000 2.199 112 E HA 0.820 5.164 4.350 -0.010 0.000 0.269 112 E C -0.524 176.219 176.600 0.238 0.000 0.899 112 E CA -0.657 55.875 56.400 0.221 0.000 0.772 112 E CB 2.355 32.259 29.700 0.341 0.000 1.155 112 E HN 0.815 nan 8.360 nan 0.000 0.408 113 A N 2.775 125.692 122.820 0.160 0.000 2.574 113 A HA 0.507 4.821 4.320 -0.010 0.000 0.297 113 A C -1.113 176.491 177.584 0.034 0.000 1.062 113 A CA -0.740 51.380 52.037 0.137 0.000 0.686 113 A CB 0.880 19.943 19.000 0.105 0.000 1.285 113 A HN 0.552 nan 8.150 nan 0.000 0.403 114 L N 1.311 122.525 121.223 -0.015 0.000 2.439 114 L HA 0.503 4.837 4.340 -0.010 0.000 0.269 114 L C 0.527 177.377 176.870 -0.034 0.000 1.179 114 L CA 0.133 54.926 54.840 -0.078 0.000 0.828 114 L CB 1.300 43.266 42.059 -0.154 0.000 1.106 114 L HN 0.728 nan 8.230 nan 0.000 0.467 115 S N 1.544 117.232 115.700 -0.021 0.000 2.627 115 S HA 0.495 4.959 4.470 -0.010 0.000 0.283 115 S C -1.038 173.549 174.600 -0.022 0.000 1.127 115 S CA -0.660 57.545 58.200 0.008 0.000 0.863 115 S CB 1.986 65.235 63.200 0.082 0.000 1.121 115 S HN 0.369 nan 8.310 nan 0.000 0.479 116 L N 2.616 123.817 121.223 -0.036 0.000 2.361 116 L HA 0.479 4.813 4.340 -0.010 0.000 0.278 116 L C -1.135 175.755 176.870 0.033 0.000 1.113 116 L CA 0.474 55.279 54.840 -0.059 0.000 0.849 116 L CB -0.424 41.573 42.059 -0.103 0.000 1.155 116 L HN 0.507 nan 8.230 nan 0.000 0.452 117 I N 6.621 127.167 120.570 -0.039 0.000 2.377 117 I HA 0.366 4.530 4.170 -0.010 0.000 0.293 117 I C -0.966 175.161 176.117 0.017 0.000 0.987 117 I CA -0.786 60.473 61.300 -0.068 0.000 1.185 117 I CB 1.167 38.958 38.000 -0.348 0.000 1.341 117 I HN 0.640 nan 8.210 nan 0.000 0.455 118 Y N 4.309 124.692 120.300 0.138 0.000 2.504 118 Y HA 0.472 5.016 4.550 -0.011 0.000 0.344 118 Y C -0.851 175.313 175.900 0.440 0.000 1.023 118 Y CA -1.401 56.885 58.100 0.310 0.000 1.020 118 Y CB 0.920 39.450 38.460 0.116 0.000 1.282 118 Y HN 0.454 nan 8.280 nan 0.000 0.454 119 N N 3.585 122.518 118.700 0.388 0.000 2.405 119 N HA 0.101 4.835 4.740 -0.010 0.000 0.260 119 N C 0.277 175.848 175.510 0.102 0.000 1.152 119 N CA 0.130 53.217 53.050 0.061 0.000 0.948 119 N CB 0.999 39.404 38.487 -0.135 0.000 1.111 119 N HN 0.933 nan 8.380 nan 0.000 0.485 120 K N 2.036 122.418 120.400 -0.029 0.000 2.147 120 K HA -0.108 4.206 4.320 -0.010 0.000 0.205 120 K C 0.519 177.154 176.600 0.059 0.000 1.049 120 K CA 1.114 57.435 56.287 0.058 0.000 0.936 120 K CB 0.323 32.791 32.500 -0.053 0.000 0.722 120 K HN 0.510 nan 8.250 nan 0.000 0.446 121 D N 0.947 121.352 120.400 0.008 0.000 2.103 121 D HA -0.093 4.541 4.640 -0.010 0.000 0.199 121 D C 1.917 178.224 176.300 0.012 0.000 0.978 121 D CA 0.992 54.992 54.000 -0.001 0.000 0.829 121 D CB -0.152 40.632 40.800 -0.027 0.000 0.981 121 D HN 0.099 nan 8.370 nan 0.000 0.464 122 L N -0.512 120.718 121.223 0.011 0.000 2.217 122 L HA -0.015 4.319 4.340 -0.010 0.000 0.211 122 L C 0.571 177.470 176.870 0.049 0.000 1.107 122 L CA 0.416 55.268 54.840 0.019 0.000 0.783 122 L CB 0.213 42.275 42.059 0.005 0.000 0.919 122 L HN 0.000 nan 8.230 nan 0.000 0.442 123 L N -0.548 120.732 121.223 0.096 0.000 2.549 123 L HA 0.345 4.679 4.340 -0.010 0.000 0.260 123 L C -2.271 174.696 176.870 0.162 0.000 1.109 123 L CA -1.190 53.715 54.840 0.108 0.000 0.900 123 L CB 1.100 43.233 42.059 0.122 0.000 1.119 123 L HN -0.258 nan 8.230 nan 0.000 0.471 124 P HA 0.029 nan 4.420 nan 0.000 0.219 124 P C -0.360 176.972 177.300 0.054 0.000 1.150 124 P CA 0.989 64.157 63.100 0.113 0.000 0.814 124 P CB 0.194 31.924 31.700 0.051 0.000 0.787 125 N N 0.416 119.097 118.700 -0.032 0.000 2.558 125 N HA 0.224 4.958 4.740 -0.010 0.000 0.242 125 N C -2.586 172.798 175.510 -0.211 0.000 0.979 125 N CA -1.757 51.220 53.050 -0.121 0.000 0.931 125 N CB 0.732 39.171 38.487 -0.079 0.000 1.122 125 N HN 0.090 nan 8.380 nan 0.000 0.508 126 P HA 0.224 nan 4.420 nan 0.000 0.275 126 P C -2.687 174.442 177.300 -0.286 0.000 1.228 126 P CA -1.225 61.602 63.100 -0.455 0.000 0.786 126 P CB 0.332 31.488 31.700 -0.906 0.000 0.927 127 P HA 0.138 nan 4.420 nan 0.000 0.271 127 P C 0.433 177.624 177.300 -0.182 0.000 1.216 127 P CA -0.111 62.891 63.100 -0.163 0.000 0.771 127 P CB 0.915 32.534 31.700 -0.135 0.000 0.864 128 K N 0.462 120.781 120.400 -0.135 0.000 2.361 128 K HA 0.073 4.387 4.320 -0.010 0.000 0.196 128 K C 1.047 177.586 176.600 -0.102 0.000 1.039 128 K CA 0.827 57.041 56.287 -0.120 0.000 1.001 128 K CB -0.101 32.346 32.500 -0.088 0.000 0.795 128 K HN 0.651 nan 8.250 nan 0.000 0.495 129 T N -4.224 110.279 114.554 -0.085 0.000 2.908 129 T HA 0.290 4.634 4.350 -0.010 0.000 0.290 129 T C 0.555 175.246 174.700 -0.015 0.000 1.034 129 T CA -0.897 61.189 62.100 -0.024 0.000 1.010 129 T CB 1.153 70.027 68.868 0.009 0.000 1.068 129 T HN 0.108 nan 8.240 nan 0.000 0.481 130 W N 0.811 122.091 121.300 -0.032 0.000 2.388 130 W HA 0.067 4.720 4.660 -0.012 0.000 0.294 130 W C 2.186 178.779 176.519 0.124 0.000 1.212 130 W CA 1.006 58.346 57.345 -0.009 0.000 1.271 130 W CB -0.194 29.129 29.460 -0.227 0.000 1.126 130 W HN 0.831 nan 8.180 nan 0.000 0.535 131 E N 0.193 120.557 120.200 0.272 0.000 2.209 131 E HA -0.223 4.121 4.350 -0.010 0.000 0.196 131 E C 1.633 178.395 176.600 0.269 0.000 0.993 131 E CA 1.551 58.156 56.400 0.342 0.000 0.819 131 E CB -0.339 29.461 29.700 0.167 0.000 0.745 131 E HN 0.370 nan 8.360 nan 0.000 0.477 132 E N 0.060 120.351 120.200 0.153 0.000 2.153 132 E HA -0.158 4.186 4.350 -0.010 0.000 0.194 132 E C 1.917 178.555 176.600 0.063 0.000 0.988 132 E CA 0.706 57.151 56.400 0.075 0.000 0.811 132 E CB -0.105 29.602 29.700 0.012 0.000 0.746 132 E HN 0.333 nan 8.360 nan 0.000 0.466 133 I N 0.964 121.601 120.570 0.112 0.000 2.226 133 I HA -0.199 3.966 4.170 -0.010 0.000 0.245 133 I C -0.831 175.243 176.117 -0.072 0.000 1.100 133 I CA 0.933 62.263 61.300 0.050 0.000 1.374 133 I CB -1.197 36.882 38.000 0.132 0.000 1.057 133 I HN 0.081 nan 8.210 nan 0.000 0.413 134 P HA -0.185 nan 4.420 nan 0.000 0.215 134 P C 1.491 178.590 177.300 -0.336 0.000 1.153 134 P CA 1.871 64.630 63.100 -0.567 0.000 0.853 134 P CB -0.020 31.478 31.700 -0.337 0.000 0.788 135 A N -0.903 121.849 122.820 -0.113 0.000 1.898 135 A HA -0.154 4.160 4.320 -0.010 0.000 0.216 135 A C 2.150 179.713 177.584 -0.036 0.000 1.181 135 A CA 1.317 53.329 52.037 -0.043 0.000 0.620 135 A CB -1.637 17.360 19.000 -0.004 0.000 0.819 135 A HN 0.140 nan 8.150 nan 0.000 0.442 136 L N 0.158 121.357 121.223 -0.040 0.000 2.093 136 L HA -0.142 4.193 4.340 -0.010 0.000 0.208 136 L C 1.946 178.807 176.870 -0.014 0.000 1.085 136 L CA 2.529 57.356 54.840 -0.022 0.000 0.755 136 L CB -0.532 41.514 42.059 -0.021 0.000 0.904 136 L HN 0.490 nan 8.230 nan 0.000 0.435 137 D N -0.733 119.642 120.400 -0.042 0.000 2.117 137 D HA -0.219 4.415 4.640 -0.010 0.000 0.197 137 D C 2.135 178.465 176.300 0.050 0.000 0.987 137 D CA 1.427 55.431 54.000 0.008 0.000 0.829 137 D CB 0.083 40.879 40.800 -0.008 0.000 0.961 137 D HN 0.266 nan 8.370 nan 0.000 0.460 138 K N 0.103 120.525 120.400 0.038 0.000 2.044 138 K HA -0.185 4.130 4.320 -0.010 0.000 0.210 138 K C 2.232 178.858 176.600 0.043 0.000 1.049 138 K CA 1.497 57.824 56.287 0.066 0.000 0.927 138 K CB -0.130 32.405 32.500 0.059 0.000 0.713 138 K HN 0.313 nan 8.250 nan 0.000 0.443 139 E N 0.718 120.933 120.200 0.026 0.000 2.058 139 E HA -0.200 4.144 4.350 -0.010 0.000 0.194 139 E C 2.105 178.719 176.600 0.023 0.000 0.997 139 E CA 1.169 57.581 56.400 0.021 0.000 0.801 139 E CB -0.145 29.562 29.700 0.012 0.000 0.746 139 E HN 0.232 nan 8.360 nan 0.000 0.450 140 L N 0.874 122.114 121.223 0.028 0.000 2.141 140 L HA -0.155 4.179 4.340 -0.010 0.000 0.209 140 L C 2.393 179.284 176.870 0.034 0.000 1.094 140 L CA 0.775 55.633 54.840 0.030 0.000 0.763 140 L CB -0.230 41.851 42.059 0.036 0.000 0.908 140 L HN -0.011 nan 8.230 nan 0.000 0.437 141 K N 0.265 120.691 120.400 0.045 0.000 2.057 141 K HA -0.118 4.196 4.320 -0.010 0.000 0.207 141 K C 2.204 178.823 176.600 0.031 0.000 1.049 141 K CA 1.451 57.764 56.287 0.044 0.000 0.931 141 K CB -0.475 32.062 32.500 0.061 0.000 0.714 141 K HN 0.286 nan 8.250 nan 0.000 0.440 142 A N 2.319 125.156 122.820 0.028 0.000 1.940 142 A HA -0.195 4.119 4.320 -0.010 0.000 0.219 142 A C 1.585 179.179 177.584 0.015 0.000 1.176 142 A CA 1.823 53.872 52.037 0.020 0.000 0.631 142 A CB -0.356 18.655 19.000 0.019 0.000 0.814 142 A HN 0.471 nan 8.150 nan 0.000 0.446 143 K N -1.633 118.776 120.400 0.015 0.000 2.681 143 K HA 0.443 4.757 4.320 -0.010 0.000 0.211 143 K C 0.602 177.208 176.600 0.009 0.000 1.075 143 K CA 0.211 56.504 56.287 0.010 0.000 1.141 143 K CB -0.441 32.064 32.500 0.008 0.000 0.896 143 K HN 0.732 nan 8.250 nan 0.000 0.470 144 G N 1.510 110.318 108.800 0.013 0.000 2.221 144 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.265 144 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.265 144 G C -0.485 174.422 174.900 0.013 0.000 1.041 144 G CA 0.151 45.257 45.100 0.011 0.000 0.807 144 G HN 0.335 nan 8.290 nan 0.000 0.502 145 K N -0.618 119.794 120.400 0.020 0.000 2.439 145 K HA 0.802 5.117 4.320 -0.010 0.000 0.260 145 K C 0.085 176.709 176.600 0.040 0.000 1.032 145 K CA -0.067 56.234 56.287 0.024 0.000 0.882 145 K CB 1.802 34.312 32.500 0.018 0.000 1.420 145 K HN 0.628 nan 8.250 nan 0.000 0.455 146 S N -1.359 114.372 115.700 0.051 0.000 2.600 146 S HA 0.654 5.119 4.470 -0.010 0.000 0.300 146 S C 0.646 175.296 174.600 0.084 0.000 1.087 146 S CA -0.357 57.887 58.200 0.073 0.000 0.965 146 S CB 1.895 65.143 63.200 0.079 0.000 1.089 146 S HN 0.589 nan 8.310 nan 0.000 0.496 147 A N 0.616 123.491 122.820 0.091 0.000 1.855 147 A HA 0.442 4.756 4.320 -0.010 0.000 0.213 147 A C 0.496 178.151 177.584 0.117 0.000 1.195 147 A CA 0.948 53.036 52.037 0.085 0.000 0.610 147 A CB -0.574 18.460 19.000 0.056 0.000 0.837 147 A HN 0.925 nan 8.150 nan 0.000 0.444 148 L N -0.957 120.353 121.223 0.146 0.000 2.464 148 L HA 0.699 5.034 4.340 -0.010 0.000 0.266 148 L C -1.211 175.795 176.870 0.227 0.000 0.965 148 L CA -0.144 54.812 54.840 0.194 0.000 0.833 148 L CB 1.831 44.014 42.059 0.207 0.000 1.296 148 L HN 0.344 nan 8.230 nan 0.000 0.405 149 M N 6.144 125.890 119.600 0.244 0.000 2.267 149 M HA 0.578 5.052 4.480 -0.010 0.000 0.289 149 M C -1.510 174.944 176.300 0.257 0.000 1.043 149 M CA -0.429 54.980 55.300 0.181 0.000 0.928 149 M CB 1.982 34.645 32.600 0.105 0.000 1.613 149 M HN 0.605 nan 8.290 nan 0.000 0.450 150 F N 0.369 120.323 119.950 0.007 0.000 2.745 150 F HA 0.582 5.104 4.527 -0.007 0.000 0.316 150 F C -0.792 174.937 175.800 -0.118 0.000 1.155 150 F CA -1.351 56.613 58.000 -0.061 0.000 0.937 150 F CB 0.803 39.830 39.000 0.046 0.000 1.361 150 F HN 0.437 nan 8.300 nan 0.000 0.472 151 N N 1.577 120.138 118.700 -0.231 0.000 2.427 151 N HA 0.164 4.898 4.740 -0.010 0.000 0.269 151 N C 0.029 175.404 175.510 -0.225 0.000 1.235 151 N CA 0.094 52.916 53.050 -0.380 0.000 0.934 151 N CB 0.341 38.342 38.487 -0.809 0.000 1.121 151 N HN 0.782 nan 8.380 nan 0.000 0.480 152 L N 2.190 123.274 121.223 -0.233 0.000 2.640 152 L HA 0.135 4.470 4.340 -0.010 0.000 0.230 152 L C 1.281 178.144 176.870 -0.010 0.000 1.123 152 L CA 0.039 54.792 54.840 -0.146 0.000 0.900 152 L CB 0.108 42.029 42.059 -0.230 0.000 1.146 152 L HN 0.442 nan 8.230 nan 0.000 0.484 153 Q N -0.229 119.577 119.800 0.008 0.000 2.402 153 Q HA 0.172 4.506 4.340 -0.010 0.000 0.206 153 Q C 0.180 176.243 176.000 0.105 0.000 0.919 153 Q CA 0.578 56.405 55.803 0.040 0.000 0.923 153 Q CB 0.734 29.485 28.738 0.022 0.000 1.048 153 Q HN 0.311 nan 8.270 nan 0.000 0.515 154 E N 1.377 121.699 120.200 0.204 0.000 2.176 154 E HA 0.188 4.532 4.350 -0.010 0.000 0.267 154 E C -1.855 174.997 176.600 0.420 0.000 0.893 154 E CA -1.997 54.580 56.400 0.295 0.000 0.761 154 E CB 2.157 32.095 29.700 0.398 0.000 1.133 154 E HN -0.129 nan 8.360 nan 0.000 0.409 155 P HA -0.190 nan 4.420 nan 0.000 0.220 155 P C 1.370 179.040 177.300 0.617 0.000 1.148 155 P CA 0.896 64.272 63.100 0.460 0.000 0.803 155 P CB 0.147 32.128 31.700 0.468 0.000 0.782 156 Y N 0.467 120.921 120.300 0.257 0.000 2.181 156 Y HA -0.246 4.297 4.550 -0.010 0.000 0.284 156 Y C 1.969 178.013 175.900 0.239 0.000 1.179 156 Y CA 1.782 59.975 58.100 0.155 0.000 1.179 156 Y CB -1.085 37.239 38.460 -0.226 0.000 0.973 156 Y HN -0.192 nan 8.280 nan 0.000 0.519 157 F N -1.140 119.053 119.950 0.406 0.000 2.416 157 F HA -0.049 4.474 4.527 -0.008 0.000 0.296 157 F C 2.503 178.540 175.800 0.396 0.000 1.099 157 F CA 1.413 59.635 58.000 0.370 0.000 1.427 157 F CB -0.697 38.637 39.000 0.556 0.000 1.079 157 F HN 0.070 nan 8.300 nan 0.000 0.536 158 T N -3.423 111.495 114.554 0.606 0.000 3.051 158 T HA -0.151 4.193 4.350 -0.010 0.000 0.255 158 T C 1.879 176.751 174.700 0.287 0.000 1.085 158 T CA 0.048 62.417 62.100 0.449 0.000 1.109 158 T CB -0.723 68.363 68.868 0.364 0.000 0.921 158 T HN 0.504 nan 8.240 nan 0.000 0.488 159 W N 2.953 124.368 121.300 0.192 0.000 2.342 159 W HA -0.052 4.602 4.660 -0.011 0.000 0.297 159 W C -1.716 174.804 176.519 0.002 0.000 1.213 159 W CA 0.897 58.324 57.345 0.135 0.000 1.251 159 W CB -0.981 28.665 29.460 0.309 0.000 1.136 159 W HN 0.292 nan 8.180 nan 0.000 0.526 160 P HA -0.219 nan 4.420 nan 0.000 0.216 160 P C 1.796 178.957 177.300 -0.231 0.000 1.150 160 P CA 1.536 64.555 63.100 -0.135 0.000 0.837 160 P CB -0.432 31.268 31.700 0.001 0.000 0.786 161 L N -0.765 120.304 121.223 -0.257 0.000 2.027 161 L HA -0.074 4.260 4.340 -0.010 0.000 0.206 161 L C 2.224 178.760 176.870 -0.556 0.000 1.074 161 L CA 1.639 56.165 54.840 -0.523 0.000 0.745 161 L CB -1.287 40.271 42.059 -0.835 0.000 0.898 161 L HN -0.139 nan 8.230 nan 0.000 0.433 162 I N -0.214 120.047 120.570 -0.514 0.000 2.208 162 I HA -0.300 3.865 4.170 -0.010 0.000 0.245 162 I C 2.448 178.159 176.117 -0.676 0.000 1.097 162 I CA 1.311 62.283 61.300 -0.547 0.000 1.363 162 I CB -0.574 37.124 38.000 -0.503 0.000 1.051 162 I HN 0.353 nan 8.210 nan 0.000 0.413 163 A N 0.474 122.717 122.820 -0.961 0.000 2.119 163 A HA 0.025 4.339 4.320 -0.010 0.000 0.217 163 A C 2.504 179.890 177.584 -0.330 0.000 1.153 163 A CA 1.248 52.825 52.037 -0.766 0.000 0.692 163 A CB -0.559 17.878 19.000 -0.939 0.000 0.799 163 A HN 0.416 nan 8.150 nan 0.000 0.458 164 A N 0.315 122.986 122.820 -0.249 0.000 1.873 164 A HA -0.249 4.065 4.320 -0.010 0.000 0.218 164 A C 1.789 179.371 177.584 -0.004 0.000 1.193 164 A CA 2.160 54.158 52.037 -0.066 0.000 0.629 164 A CB -0.585 18.439 19.000 0.039 0.000 0.826 164 A HN 0.453 nan 8.150 nan 0.000 0.447 165 D N -2.693 117.735 120.400 0.046 0.000 2.328 165 D HA 0.328 4.962 4.640 -0.010 0.000 0.221 165 D C 0.891 177.196 176.300 0.008 0.000 1.072 165 D CA 1.111 55.132 54.000 0.035 0.000 0.850 165 D CB 0.090 40.946 40.800 0.092 0.000 0.922 165 D HN 0.529 nan 8.370 nan 0.000 0.516 166 G N -1.287 107.507 108.800 -0.010 0.000 2.559 166 G HA2 -0.037 3.917 3.960 -0.010 0.000 0.202 166 G HA3 -0.037 3.917 3.960 -0.010 0.000 0.202 166 G C 0.659 175.603 174.900 0.072 0.000 0.992 166 G CA -0.258 44.869 45.100 0.045 0.000 0.764 166 G HN 0.471 nan 8.290 nan 0.000 0.525 167 G N 0.384 109.134 108.800 -0.084 0.000 2.441 167 G HA2 0.632 4.586 3.960 -0.010 0.000 0.243 167 G HA3 0.632 4.586 3.960 -0.010 0.000 0.243 167 G C -0.236 174.698 174.900 0.057 0.000 1.281 167 G CA 0.607 45.606 45.100 -0.168 0.000 0.854 167 G HN 1.459 nan 8.290 nan 0.000 0.560 168 Y N -1.496 118.928 120.300 0.207 0.000 2.638 168 Y HA 0.726 5.270 4.550 -0.009 0.000 0.335 168 Y C 0.637 176.744 175.900 0.344 0.000 1.155 168 Y CA -0.777 57.539 58.100 0.360 0.000 1.046 168 Y CB 0.829 39.404 38.460 0.190 0.000 1.303 168 Y HN 0.658 nan 8.280 nan 0.000 0.460 169 A N 1.181 124.147 122.820 0.243 0.000 1.865 169 A HA 0.424 4.738 4.320 -0.010 0.000 0.216 169 A C -0.454 176.739 177.584 -0.651 0.000 1.315 169 A CA 0.990 52.622 52.037 -0.676 0.000 0.605 169 A CB -0.399 17.923 19.000 -1.129 0.000 0.984 169 A HN 0.567 nan 8.150 nan 0.000 0.470 170 F N -1.404 118.623 119.950 0.129 0.000 2.565 170 F HA 0.541 5.062 4.527 -0.009 0.000 0.313 170 F C -0.098 175.990 175.800 0.481 0.000 1.091 170 F CA -1.093 57.076 58.000 0.282 0.000 0.915 170 F CB 1.764 40.820 39.000 0.092 0.000 1.208 170 F HN -0.028 nan 8.300 nan 0.000 0.453 171 K N 2.068 122.810 120.400 0.570 0.000 2.378 171 K HA 0.113 4.427 4.320 -0.010 0.000 0.288 171 K C -1.416 175.328 176.600 0.241 0.000 1.057 171 K CA 0.041 56.477 56.287 0.249 0.000 0.971 171 K CB -0.184 32.411 32.500 0.158 0.000 0.975 171 K HN 0.548 nan 8.250 nan 0.000 0.475 172 Y N 3.548 123.851 120.300 0.004 0.000 2.486 172 Y HA 0.220 4.764 4.550 -0.010 0.000 0.348 172 Y C -0.423 175.384 175.900 -0.155 0.000 1.000 172 Y CA 0.224 58.166 58.100 -0.262 0.000 1.253 172 Y CB 0.464 38.673 38.460 -0.418 0.000 1.140 172 Y HN 0.687 nan 8.280 nan 0.000 0.526 173 E N 4.650 124.579 120.200 -0.453 0.000 2.304 173 E HA 0.232 4.576 4.350 -0.010 0.000 0.277 173 E C -0.899 175.503 176.600 -0.331 0.000 0.898 173 E CA -0.680 55.564 56.400 -0.260 0.000 0.764 173 E CB 0.761 30.391 29.700 -0.116 0.000 1.216 173 E HN 0.721 nan 8.360 nan 0.000 0.419 174 N N 2.508 121.075 118.700 -0.221 0.000 2.727 174 N HA -0.221 4.513 4.740 -0.010 0.000 0.249 174 N C 0.474 175.836 175.510 -0.246 0.000 1.048 174 N CA 1.501 54.446 53.050 -0.175 0.000 0.714 174 N CB -1.368 37.046 38.487 -0.122 0.000 0.959 174 N HN 0.980 nan 8.380 nan 0.000 0.544 175 G N -1.035 107.554 108.800 -0.352 0.000 2.155 175 G HA2 -0.366 3.588 3.960 -0.010 0.000 0.257 175 G HA3 -0.366 3.588 3.960 -0.010 0.000 0.257 175 G C 0.029 174.622 174.900 -0.512 0.000 0.983 175 G CA 1.378 46.290 45.100 -0.313 0.000 0.676 175 G HN 0.967 nan 8.290 nan 0.000 0.528 176 K N -1.812 118.081 120.400 -0.845 0.000 2.555 176 K HA 0.685 4.999 4.320 -0.010 0.000 0.279 176 K C -0.963 175.220 176.600 -0.696 0.000 0.986 176 K CA -1.399 54.524 56.287 -0.606 0.000 0.880 176 K CB 1.066 33.422 32.500 -0.239 0.000 1.474 176 K HN -0.008 nan 8.250 nan 0.000 0.433 177 Y N 0.913 121.111 120.300 -0.171 0.000 2.316 177 Y HA 0.155 4.699 4.550 -0.010 0.000 0.331 177 Y C -0.071 175.802 175.900 -0.045 0.000 1.083 177 Y CA 0.008 58.094 58.100 -0.023 0.000 1.206 177 Y CB 1.074 39.569 38.460 0.059 0.000 1.195 177 Y HN 0.630 nan 8.280 nan 0.000 0.497 178 D N 4.509 125.016 120.400 0.180 0.000 2.365 178 D HA 0.068 4.702 4.640 -0.010 0.000 0.237 178 D C 0.969 177.400 176.300 0.219 0.000 1.190 178 D CA -0.190 53.896 54.000 0.143 0.000 0.867 178 D CB 0.470 41.351 40.800 0.134 0.000 1.050 178 D HN 0.629 nan 8.370 nan 0.000 0.491 179 I N 0.801 121.416 120.570 0.075 0.000 3.001 179 I HA -0.021 4.143 4.170 -0.010 0.000 0.268 179 I C 1.051 177.312 176.117 0.239 0.000 1.267 179 I CA 0.403 61.688 61.300 -0.026 0.000 1.472 179 I CB 0.081 37.967 38.000 -0.190 0.000 1.089 179 I HN 0.006 nan 8.210 nan 0.000 0.468 180 K N 0.652 121.179 120.400 0.212 0.000 2.352 180 K HA 0.118 4.432 4.320 -0.010 0.000 0.194 180 K C 0.105 176.843 176.600 0.229 0.000 1.038 180 K CA 0.281 56.689 56.287 0.202 0.000 1.023 180 K CB -0.094 32.483 32.500 0.129 0.000 0.840 180 K HN 0.267 nan 8.250 nan 0.000 0.519 181 D N 1.926 122.494 120.400 0.280 0.000 2.468 181 D HA 0.100 4.734 4.640 -0.010 0.000 0.218 181 D C -0.941 175.565 176.300 0.343 0.000 1.155 181 D CA -0.234 53.940 54.000 0.290 0.000 0.924 181 D CB 0.270 41.240 40.800 0.284 0.000 1.029 181 D HN -0.277 nan 8.370 nan 0.000 0.515 182 V N 2.288 122.298 119.914 0.160 0.000 2.435 182 V HA 0.568 4.682 4.120 -0.010 0.000 0.290 182 V C 1.367 177.292 176.094 -0.281 0.000 1.030 182 V CA -0.871 61.374 62.300 -0.090 0.000 0.881 182 V CB 1.865 33.613 31.823 -0.124 0.000 0.983 182 V HN 0.541 nan 8.190 nan 0.000 0.445 183 G N 2.013 110.322 108.800 -0.819 0.000 3.814 183 G HA2 0.287 4.241 3.960 -0.010 0.000 0.293 183 G HA3 0.287 4.241 3.960 -0.010 0.000 0.293 183 G C 0.811 175.418 174.900 -0.489 0.000 1.243 183 G CA 0.503 44.802 45.100 -1.336 0.000 1.053 183 G HN 0.822 nan 8.290 nan 0.000 0.562 184 V N -2.188 117.625 119.914 -0.170 0.000 3.235 184 V HA 0.115 4.229 4.120 -0.010 0.000 0.259 184 V C 1.181 177.268 176.094 -0.011 0.000 1.133 184 V CA 1.231 63.554 62.300 0.038 0.000 1.128 184 V CB 0.294 32.179 31.823 0.103 0.000 0.757 184 V HN 0.343 nan 8.190 nan 0.000 0.469 185 D N 0.999 121.370 120.400 -0.048 0.000 2.538 185 D HA 0.081 4.715 4.640 -0.010 0.000 0.231 185 D C 0.238 176.529 176.300 -0.016 0.000 1.229 185 D CA -0.283 53.707 54.000 -0.017 0.000 0.828 185 D CB -0.472 40.330 40.800 0.003 0.000 1.035 185 D HN 0.657 nan 8.370 nan 0.000 0.495 186 N N 0.084 118.762 118.700 -0.037 0.000 2.434 186 N HA 0.336 5.070 4.740 -0.010 0.000 0.266 186 N C 1.262 176.775 175.510 0.005 0.000 1.223 186 N CA -0.122 52.926 53.050 -0.003 0.000 0.972 186 N CB 0.881 39.378 38.487 0.017 0.000 1.207 186 N HN -0.114 nan 8.380 nan 0.000 0.525 187 A N 0.085 122.919 122.820 0.022 0.000 1.978 187 A HA -0.043 4.271 4.320 -0.010 0.000 0.220 187 A C 1.980 179.579 177.584 0.026 0.000 1.170 187 A CA 1.950 54.002 52.037 0.024 0.000 0.636 187 A CB -1.657 17.359 19.000 0.027 0.000 0.810 187 A HN 0.829 nan 8.150 nan 0.000 0.448 188 G N -0.762 108.050 108.800 0.021 0.000 2.402 188 G HA2 0.052 4.006 3.960 -0.010 0.000 0.216 188 G HA3 0.052 4.006 3.960 -0.010 0.000 0.216 188 G C 1.722 176.614 174.900 -0.014 0.000 1.162 188 G CA 1.314 46.426 45.100 0.020 0.000 0.777 188 G HN 0.777 nan 8.290 nan 0.000 0.539 189 A N 0.935 123.720 122.820 -0.057 0.000 1.873 189 A HA 0.051 4.365 4.320 -0.010 0.000 0.215 189 A C 2.295 179.840 177.584 -0.066 0.000 1.186 189 A CA 1.834 53.805 52.037 -0.110 0.000 0.616 189 A CB -0.331 18.613 19.000 -0.094 0.000 0.823 189 A HN 0.348 nan 8.150 nan 0.000 0.442 190 K N -0.144 120.244 120.400 -0.020 0.000 2.063 190 K HA -0.124 4.190 4.320 -0.010 0.000 0.208 190 K C 2.318 178.932 176.600 0.023 0.000 1.048 190 K CA 1.218 57.505 56.287 0.001 0.000 0.928 190 K CB -0.370 32.139 32.500 0.016 0.000 0.713 190 K HN 0.443 nan 8.250 nan 0.000 0.442 191 A N 1.351 124.211 122.820 0.067 0.000 1.877 191 A HA -0.111 4.203 4.320 -0.010 0.000 0.216 191 A C 2.471 180.133 177.584 0.130 0.000 1.186 191 A CA 2.009 54.154 52.037 0.179 0.000 0.620 191 A CB -1.302 17.852 19.000 0.257 0.000 0.822 191 A HN 0.435 nan 8.150 nan 0.000 0.443 192 G N -0.360 108.396 108.800 -0.072 0.000 2.446 192 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.217 192 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.217 192 G C 1.501 176.183 174.900 -0.365 0.000 1.168 192 G CA 1.293 46.075 45.100 -0.529 0.000 0.771 192 G HN 0.468 nan 8.290 nan 0.000 0.551 193 L N 0.822 121.938 121.223 -0.178 0.000 2.072 193 L HA 0.064 4.398 4.340 -0.010 0.000 0.205 193 L C 2.949 179.782 176.870 -0.061 0.000 1.079 193 L CA 2.374 57.151 54.840 -0.105 0.000 0.752 193 L CB -0.985 41.042 42.059 -0.053 0.000 0.906 193 L HN 0.183 nan 8.230 nan 0.000 0.436 194 T N -0.434 114.108 114.554 -0.019 0.000 2.699 194 T HA -0.268 4.076 4.350 -0.010 0.000 0.268 194 T C 1.657 176.373 174.700 0.027 0.000 1.036 194 T CA 2.085 64.196 62.100 0.018 0.000 1.147 194 T CB -0.594 68.312 68.868 0.064 0.000 0.862 194 T HN 0.367 nan 8.240 nan 0.000 0.446 195 F N 1.333 121.212 119.950 -0.117 0.000 2.102 195 F HA -0.067 4.457 4.527 -0.006 0.000 0.298 195 F C 2.039 177.761 175.800 -0.130 0.000 1.105 195 F CA 0.911 58.838 58.000 -0.122 0.000 1.239 195 F CB -0.536 38.276 39.000 -0.313 0.000 0.991 195 F HN 0.037 nan 8.300 nan 0.000 0.474 196 L N -0.015 121.162 121.223 -0.077 0.000 2.012 196 L HA -0.189 4.145 4.340 -0.010 0.000 0.210 196 L C 2.216 179.035 176.870 -0.084 0.000 1.073 196 L CA 1.780 56.571 54.840 -0.082 0.000 0.748 196 L CB -1.002 41.013 42.059 -0.072 0.000 0.891 196 L HN 0.061 nan 8.230 nan 0.000 0.431 197 V N -0.171 119.698 119.914 -0.075 0.000 2.490 197 V HA -0.261 3.853 4.120 -0.010 0.000 0.250 197 V C 2.210 178.256 176.094 -0.081 0.000 1.061 197 V CA 1.797 64.060 62.300 -0.063 0.000 1.064 197 V CB -0.884 30.913 31.823 -0.043 0.000 0.670 197 V HN 0.462 nan 8.190 nan 0.000 0.461 198 D N 0.193 120.522 120.400 -0.118 0.000 2.117 198 D HA -0.092 4.543 4.640 -0.010 0.000 0.198 198 D C 2.169 178.391 176.300 -0.131 0.000 0.982 198 D CA 1.013 54.933 54.000 -0.132 0.000 0.828 198 D CB -0.245 40.453 40.800 -0.171 0.000 0.967 198 D HN 0.334 nan 8.370 nan 0.000 0.464 199 L N 0.420 121.541 121.223 -0.170 0.000 2.081 199 L HA -0.179 4.155 4.340 -0.010 0.000 0.212 199 L C 2.413 179.273 176.870 -0.016 0.000 1.080 199 L CA 0.886 55.712 54.840 -0.024 0.000 0.754 199 L CB -0.331 41.738 42.059 0.015 0.000 0.893 199 L HN 0.050 nan 8.230 nan 0.000 0.433 200 I N -0.788 119.752 120.570 -0.051 0.000 2.333 200 I HA -0.226 3.938 4.170 -0.010 0.000 0.246 200 I C 2.535 178.602 176.117 -0.084 0.000 1.106 200 I CA 1.007 62.271 61.300 -0.060 0.000 1.411 200 I CB -0.283 37.684 38.000 -0.056 0.000 1.082 200 I HN 0.137 nan 8.210 nan 0.000 0.420 201 K N 1.139 121.490 120.400 -0.082 0.000 2.044 201 K HA -0.194 4.120 4.320 -0.010 0.000 0.210 201 K C 1.306 177.835 176.600 -0.119 0.000 1.049 201 K CA 2.010 58.247 56.287 -0.083 0.000 0.927 201 K CB -0.366 32.094 32.500 -0.067 0.000 0.713 201 K HN 0.412 nan 8.250 nan 0.000 0.443 202 N N 0.515 119.114 118.700 -0.168 0.000 2.383 202 N HA 0.020 4.754 4.740 -0.010 0.000 0.192 202 N C -0.724 174.468 175.510 -0.529 0.000 1.141 202 N CA 0.069 52.938 53.050 -0.303 0.000 0.851 202 N CB 0.328 38.650 38.487 -0.274 0.000 0.976 202 N HN 0.070 nan 8.380 nan 0.000 0.465 203 K N -0.399 119.809 120.400 -0.320 0.000 3.160 203 K HA -0.223 4.091 4.320 -0.010 0.000 0.280 203 K C -0.383 176.081 176.600 -0.227 0.000 1.154 203 K CA 0.431 56.580 56.287 -0.229 0.000 0.822 203 K CB -1.635 30.761 32.500 -0.173 0.000 1.239 203 K HN 0.524 nan 8.250 nan 0.000 0.489 204 H N -0.895 118.172 119.070 -0.005 0.000 2.525 204 H HA 0.232 4.785 4.556 -0.004 0.000 0.275 204 H C 0.919 176.266 175.328 0.031 0.000 0.984 204 H CA 0.724 56.783 56.048 0.019 0.000 1.264 204 H CB 0.258 30.036 29.762 0.027 0.000 1.432 204 H HN 0.277 nan 8.280 nan 0.000 0.549 205 M N -0.006 119.647 119.600 0.089 0.000 2.618 205 M HA 0.225 4.700 4.480 -0.010 0.000 0.281 205 M C -0.570 175.718 176.300 -0.020 0.000 1.267 205 M CA -0.544 54.778 55.300 0.037 0.000 0.845 205 M CB 3.442 36.062 32.600 0.034 0.000 1.732 205 M HN -0.063 nan 8.290 nan 0.000 0.461 206 N N 0.237 118.913 118.700 -0.041 0.000 2.372 206 N HA 0.464 5.198 4.740 -0.010 0.000 0.291 206 N C 0.117 175.585 175.510 -0.071 0.000 1.024 206 N CA 0.095 53.115 53.050 -0.050 0.000 0.873 206 N CB 2.115 40.578 38.487 -0.039 0.000 1.206 206 N HN 0.816 nan 8.380 nan 0.000 0.486 207 A N 2.926 125.709 122.820 -0.062 0.000 1.972 207 A HA -0.135 4.179 4.320 -0.010 0.000 0.219 207 A C 1.116 178.662 177.584 -0.063 0.000 1.169 207 A CA 1.355 53.354 52.037 -0.064 0.000 0.635 207 A CB -0.127 18.843 19.000 -0.049 0.000 0.810 207 A HN 0.768 nan 8.150 nan 0.000 0.446 208 D N -0.118 120.251 120.400 -0.052 0.000 2.349 208 D HA 0.031 4.665 4.640 -0.010 0.000 0.224 208 D C 0.105 176.375 176.300 -0.050 0.000 1.029 208 D CA 0.451 54.426 54.000 -0.043 0.000 0.879 208 D CB -0.364 40.418 40.800 -0.030 0.000 0.906 208 D HN 0.230 nan 8.370 nan 0.000 0.528 209 T N 2.441 116.951 114.554 -0.075 0.000 2.853 209 T HA 0.156 4.500 4.350 -0.010 0.000 0.298 209 T C 0.268 174.909 174.700 -0.099 0.000 0.978 209 T CA -0.133 61.914 62.100 -0.088 0.000 1.152 209 T CB 0.845 69.638 68.868 -0.124 0.000 0.914 209 T HN 0.216 nan 8.240 nan 0.000 0.539 210 D N 1.394 121.754 120.400 -0.066 0.000 2.689 210 D HA 0.157 4.791 4.640 -0.010 0.000 0.255 210 D C 0.982 177.257 176.300 -0.041 0.000 1.113 210 D CA -0.980 52.994 54.000 -0.043 0.000 1.115 210 D CB 0.099 40.905 40.800 0.009 0.000 1.334 210 D HN 0.338 nan 8.370 nan 0.000 0.621 211 Y N 0.457 120.689 120.300 -0.113 0.000 2.128 211 Y HA -0.231 4.313 4.550 -0.010 0.000 0.284 211 Y C 2.592 178.480 175.900 -0.021 0.000 1.154 211 Y CA 3.347 61.387 58.100 -0.099 0.000 1.149 211 Y CB -0.259 38.171 38.460 -0.049 0.000 0.976 211 Y HN 0.452 nan 8.280 nan 0.000 0.505 212 S N -0.430 115.383 115.700 0.187 0.000 2.387 212 S HA -0.176 4.288 4.470 -0.010 0.000 0.226 212 S C 2.010 176.630 174.600 0.033 0.000 1.026 212 S CA 1.423 59.703 58.200 0.133 0.000 0.972 212 S CB -0.993 62.289 63.200 0.136 0.000 0.814 212 S HN 0.520 nan 8.310 nan 0.000 0.477 213 I N 2.312 122.888 120.570 0.011 0.000 2.179 213 I HA -0.126 4.038 4.170 -0.010 0.000 0.242 213 I C 3.111 179.217 176.117 -0.018 0.000 1.088 213 I CA 1.187 62.485 61.300 -0.003 0.000 1.357 213 I CB -0.655 37.339 38.000 -0.011 0.000 1.051 213 I HN 0.436 nan 8.210 nan 0.000 0.409 214 A N 0.157 122.941 122.820 -0.060 0.000 1.902 214 A HA -0.270 4.044 4.320 -0.010 0.000 0.217 214 A C 2.303 179.858 177.584 -0.048 0.000 1.181 214 A CA 1.982 53.984 52.037 -0.057 0.000 0.623 214 A CB -0.631 18.302 19.000 -0.111 0.000 0.818 214 A HN 0.513 nan 8.150 nan 0.000 0.443 215 E N -0.150 119.974 120.200 -0.127 0.000 2.028 215 E HA -0.102 4.242 4.350 -0.010 0.000 0.191 215 E C 2.170 178.788 176.600 0.030 0.000 0.988 215 E CA 1.025 57.372 56.400 -0.087 0.000 0.799 215 E CB -0.287 29.331 29.700 -0.136 0.000 0.755 215 E HN 0.503 nan 8.360 nan 0.000 0.447 216 A N 1.222 124.057 122.820 0.026 0.000 1.940 216 A HA -0.156 4.158 4.320 -0.010 0.000 0.219 216 A C 2.374 179.983 177.584 0.041 0.000 1.176 216 A CA 1.977 54.037 52.037 0.038 0.000 0.631 216 A CB -0.802 18.217 19.000 0.031 0.000 0.814 216 A HN 0.438 nan 8.150 nan 0.000 0.446 217 A N -1.313 121.537 122.820 0.050 0.000 1.873 217 A HA -0.015 4.299 4.320 -0.010 0.000 0.215 217 A C 2.085 179.714 177.584 0.075 0.000 1.186 217 A CA 1.581 53.651 52.037 0.055 0.000 0.616 217 A CB -0.717 18.321 19.000 0.062 0.000 0.823 217 A HN 0.646 nan 8.150 nan 0.000 0.442 218 F N 1.296 121.231 119.950 -0.024 0.000 2.146 218 F HA -0.141 4.380 4.527 -0.011 0.000 0.298 218 F C 1.794 177.573 175.800 -0.036 0.000 1.096 218 F CA 1.933 59.917 58.000 -0.026 0.000 1.275 218 F CB -0.163 38.812 39.000 -0.041 0.000 1.008 218 F HN 0.208 nan 8.300 nan 0.000 0.480 219 N N 0.383 119.144 118.700 0.103 0.000 2.459 219 N HA -0.090 4.644 4.740 -0.010 0.000 0.181 219 N C 1.275 176.755 175.510 -0.051 0.000 1.046 219 N CA 0.943 54.004 53.050 0.018 0.000 0.904 219 N CB -0.251 38.276 38.487 0.067 0.000 0.964 219 N HN 0.365 nan 8.380 nan 0.000 0.444 220 K N -0.703 119.668 120.400 -0.049 0.000 2.393 220 K HA 0.186 4.500 4.320 -0.010 0.000 0.193 220 K C 0.630 177.176 176.600 -0.090 0.000 1.026 220 K CA 0.362 56.618 56.287 -0.051 0.000 1.064 220 K CB 0.475 32.962 32.500 -0.021 0.000 0.833 220 K HN 0.153 nan 8.250 nan 0.000 0.521 221 G N 1.975 110.676 108.800 -0.164 0.000 2.137 221 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.237 221 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.237 221 G C 0.366 175.196 174.900 -0.116 0.000 1.002 221 G CA 0.378 45.361 45.100 -0.195 0.000 0.702 221 G HN 0.434 nan 8.290 nan 0.000 0.515 222 E N -0.873 119.283 120.200 -0.073 0.000 2.318 222 E HA 0.138 4.482 4.350 -0.010 0.000 0.193 222 E C 1.075 177.677 176.600 0.003 0.000 0.998 222 E CA 0.986 57.372 56.400 -0.024 0.000 0.859 222 E CB 0.445 30.143 29.700 -0.003 0.000 0.812 222 E HN 0.330 nan 8.360 nan 0.000 0.492 223 T N -1.271 113.291 114.554 0.014 0.000 2.876 223 T HA 0.480 4.824 4.350 -0.010 0.000 0.289 223 T C 0.311 175.071 174.700 0.101 0.000 1.014 223 T CA -0.255 61.897 62.100 0.087 0.000 0.986 223 T CB 1.697 70.660 68.868 0.158 0.000 1.021 223 T HN -0.009 nan 8.240 nan 0.000 0.458 224 A N 4.278 127.179 122.820 0.135 0.000 2.016 224 A HA 0.418 4.732 4.320 -0.010 0.000 0.217 224 A C 0.789 178.591 177.584 0.363 0.000 1.162 224 A CA 0.759 52.891 52.037 0.158 0.000 0.662 224 A CB -0.154 18.915 19.000 0.116 0.000 0.812 224 A HN 0.736 nan 8.150 nan 0.000 0.450 225 M N -2.144 117.682 119.600 0.376 0.000 2.575 225 M HA 0.482 4.956 4.480 -0.010 0.000 0.284 225 M C -0.644 175.765 176.300 0.181 0.000 1.253 225 M CA -0.278 55.213 55.300 0.318 0.000 0.861 225 M CB 2.522 35.200 32.600 0.129 0.000 1.733 225 M HN 0.059 nan 8.290 nan 0.000 0.462 226 T N 0.863 115.334 114.554 -0.137 0.000 2.816 226 T HA 0.774 5.118 4.350 -0.010 0.000 0.299 226 T C -1.953 172.648 174.700 -0.165 0.000 1.230 226 T CA -0.552 61.460 62.100 -0.146 0.000 1.007 226 T CB 1.478 70.151 68.868 -0.326 0.000 1.289 226 T HN 0.577 nan 8.240 nan 0.000 0.508 227 I N 3.607 124.143 120.570 -0.058 0.000 2.410 227 I HA 0.533 4.697 4.170 -0.010 0.000 0.286 227 I C -0.188 176.030 176.117 0.168 0.000 1.009 227 I CA -0.685 60.585 61.300 -0.049 0.000 1.111 227 I CB 1.532 39.381 38.000 -0.251 0.000 1.262 227 I HN 0.491 nan 8.210 nan 0.000 0.443 228 N N 3.058 121.803 118.700 0.074 0.000 3.277 228 N HA 0.549 5.283 4.740 -0.010 0.000 0.278 228 N C -0.881 174.483 175.510 -0.242 0.000 1.544 228 N CA -0.357 52.759 53.050 0.110 0.000 0.869 228 N CB 2.378 40.865 38.487 -0.001 0.000 1.584 228 N HN 0.612 nan 8.380 nan 0.000 0.564 229 G N -0.013 108.284 108.800 -0.837 0.000 2.601 229 G HA2 0.475 4.430 3.960 -0.010 0.000 0.317 229 G HA3 0.475 4.430 3.960 -0.010 0.000 0.317 229 G C -1.895 171.954 174.900 -1.751 0.000 1.246 229 G CA -1.081 43.124 45.100 -1.492 0.000 1.012 229 G HN 0.316 nan 8.290 nan 0.000 0.494 230 P HA -0.157 nan 4.420 nan 0.000 0.216 230 P C 1.538 178.012 177.300 -1.376 0.000 1.154 230 P CA 2.040 63.808 63.100 -2.220 0.000 0.865 230 P CB -0.080 30.878 31.700 -1.236 0.000 0.789 231 W N 0.291 121.281 121.300 -0.517 0.000 2.331 231 W HA -0.119 4.534 4.660 -0.011 0.000 0.291 231 W C 1.978 178.409 176.519 -0.146 0.000 1.214 231 W CA 1.149 58.344 57.345 -0.249 0.000 1.228 231 W CB -2.062 27.307 29.460 -0.152 0.000 1.135 231 W HN -0.119 nan 8.180 nan 0.000 0.537 232 A N 0.166 122.702 122.820 -0.472 0.000 2.066 232 A HA -0.050 4.264 4.320 -0.010 0.000 0.218 232 A C 1.629 179.222 177.584 0.015 0.000 1.157 232 A CA 1.119 53.092 52.037 -0.106 0.000 0.670 232 A CB -1.231 17.649 19.000 -0.201 0.000 0.804 232 A HN 0.462 nan 8.150 nan 0.000 0.453 233 W N -0.054 121.188 121.300 -0.097 0.000 2.402 233 W HA -0.049 4.604 4.660 -0.011 0.000 0.286 233 W C 2.694 179.211 176.519 -0.003 0.000 1.221 233 W CA 0.546 57.850 57.345 -0.070 0.000 1.257 233 W CB -1.465 28.015 29.460 0.032 0.000 1.120 233 W HN 0.419 nan 8.180 nan 0.000 0.551 234 S N 0.743 116.584 115.700 0.234 0.000 2.368 234 S HA -0.183 4.281 4.470 -0.010 0.000 0.225 234 S C 1.729 176.399 174.600 0.117 0.000 1.030 234 S CA 1.740 60.037 58.200 0.163 0.000 0.999 234 S CB -0.266 63.002 63.200 0.113 0.000 0.844 234 S HN 0.131 nan 8.310 nan 0.000 0.459 235 N N 1.290 120.051 118.700 0.102 0.000 2.244 235 N HA 0.087 4.821 4.740 -0.010 0.000 0.183 235 N C 1.658 177.204 175.510 0.059 0.000 1.016 235 N CA 1.111 54.209 53.050 0.080 0.000 0.866 235 N CB -0.423 38.120 38.487 0.093 0.000 0.980 235 N HN 0.503 nan 8.380 nan 0.000 0.430 236 I N 0.740 121.324 120.570 0.024 0.000 2.286 236 I HA -0.197 3.967 4.170 -0.010 0.000 0.245 236 I C 1.425 177.569 176.117 0.046 0.000 1.104 236 I CA 0.939 62.205 61.300 -0.056 0.000 1.397 236 I CB -0.260 37.488 38.000 -0.421 0.000 1.072 236 I HN -0.055 nan 8.210 nan 0.000 0.417 237 D N 0.956 121.437 120.400 0.134 0.000 2.116 237 D HA -0.170 4.464 4.640 -0.010 0.000 0.193 237 D C 2.211 178.577 176.300 0.110 0.000 0.998 237 D CA 1.858 55.970 54.000 0.186 0.000 0.836 237 D CB -0.490 40.416 40.800 0.176 0.000 0.951 237 D HN 0.275 nan 8.370 nan 0.000 0.449 238 T N -0.146 114.458 114.554 0.083 0.000 2.867 238 T HA -0.124 4.221 4.350 -0.010 0.000 0.268 238 T C 2.007 176.735 174.700 0.047 0.000 1.057 238 T CA 1.461 63.596 62.100 0.059 0.000 1.136 238 T CB -0.252 68.648 68.868 0.052 0.000 0.874 238 T HN 0.233 nan 8.240 nan 0.000 0.466 239 S N 0.599 116.327 115.700 0.046 0.000 2.489 239 S HA 0.036 4.500 4.470 -0.010 0.000 0.228 239 S C 0.990 175.604 174.600 0.023 0.000 0.995 239 S CA 0.498 58.715 58.200 0.027 0.000 0.934 239 S CB -0.277 62.932 63.200 0.016 0.000 0.771 239 S HN 0.272 nan 8.310 nan 0.000 0.522 240 K N 0.004 120.432 120.400 0.046 0.000 3.160 240 K HA -0.088 4.226 4.320 -0.010 0.000 0.280 240 K C -0.595 176.023 176.600 0.030 0.000 1.154 240 K CA 0.735 57.047 56.287 0.041 0.000 0.822 240 K CB -2.581 29.930 32.500 0.019 0.000 1.239 240 K HN 0.422 nan 8.250 nan 0.000 0.489 241 V N 1.359 121.297 119.914 0.040 0.000 2.555 241 V HA 0.073 4.187 4.120 -0.010 0.000 0.286 241 V C 0.841 176.997 176.094 0.102 0.000 1.044 241 V CA -0.567 61.735 62.300 0.002 0.000 1.026 241 V CB 1.272 33.027 31.823 -0.113 0.000 0.981 241 V HN 0.307 nan 8.190 nan 0.000 0.480 242 N N 4.920 123.627 118.700 0.013 0.000 2.421 242 N HA 0.178 4.912 4.740 -0.010 0.000 0.260 242 N C -0.876 174.621 175.510 -0.022 0.000 1.173 242 N CA -0.140 52.896 53.050 -0.024 0.000 0.960 242 N CB -0.161 38.291 38.487 -0.060 0.000 1.273 242 N HN 0.617 nan 8.380 nan 0.000 0.497 243 Y N 0.430 120.635 120.300 -0.159 0.000 2.570 243 Y HA 0.863 5.407 4.550 -0.009 0.000 0.345 243 Y C 0.106 175.772 175.900 -0.390 0.000 1.014 243 Y CA -1.540 56.430 58.100 -0.217 0.000 1.063 243 Y CB 0.932 39.413 38.460 0.034 0.000 1.272 243 Y HN 0.271 nan 8.280 nan 0.000 0.477 244 G N 0.970 109.371 108.800 -0.666 0.000 2.482 244 G HA2 0.571 4.525 3.960 -0.010 0.000 0.317 244 G HA3 0.571 4.525 3.960 -0.010 0.000 0.317 244 G C -1.994 172.757 174.900 -0.248 0.000 1.241 244 G CA -1.119 43.593 45.100 -0.647 0.000 0.967 244 G HN 0.665 nan 8.290 nan 0.000 0.482 245 V N 1.020 120.858 119.914 -0.127 0.000 2.370 245 V HA 0.697 4.811 4.120 -0.010 0.000 0.283 245 V C 0.426 176.559 176.094 0.065 0.000 1.023 245 V CA -0.373 61.925 62.300 -0.004 0.000 0.857 245 V CB 0.995 32.730 31.823 -0.145 0.000 0.985 245 V HN 0.889 nan 8.190 nan 0.000 0.443 246 T N 3.063 117.695 114.554 0.129 0.000 2.804 246 T HA 0.522 4.866 4.350 -0.010 0.000 0.290 246 T C -0.651 174.059 174.700 0.015 0.000 1.099 246 T CA -0.394 61.752 62.100 0.077 0.000 1.011 246 T CB 1.989 70.907 68.868 0.084 0.000 1.291 246 T HN 0.471 nan 8.240 nan 0.000 0.523 247 V N 3.185 123.087 119.914 -0.020 0.000 2.763 247 V HA 0.315 4.430 4.120 -0.010 0.000 0.306 247 V C 0.284 176.336 176.094 -0.070 0.000 1.059 247 V CA 0.027 62.304 62.300 -0.037 0.000 1.138 247 V CB -0.115 31.683 31.823 -0.043 0.000 0.940 247 V HN 0.727 nan 8.190 nan 0.000 0.489 248 L N 8.124 129.309 121.223 -0.063 0.000 2.467 248 L HA 0.278 4.612 4.340 -0.010 0.000 0.270 248 L C -1.957 174.835 176.870 -0.129 0.000 1.205 248 L CA -1.395 53.383 54.840 -0.103 0.000 0.828 248 L CB 0.191 42.230 42.059 -0.034 0.000 1.101 248 L HN 0.553 nan 8.230 nan 0.000 0.479 249 P HA 0.083 nan 4.420 nan 0.000 0.272 249 P C -0.557 176.748 177.300 0.008 0.000 1.223 249 P CA -0.487 62.448 63.100 -0.274 0.000 0.784 249 P CB 0.469 31.754 31.700 -0.690 0.000 0.923 250 T N -0.822 113.766 114.554 0.057 0.000 2.828 250 T HA 0.460 4.804 4.350 -0.010 0.000 0.290 250 T C -0.654 174.236 174.700 0.317 0.000 1.019 250 T CA -0.240 61.945 62.100 0.143 0.000 1.031 250 T CB 0.122 69.014 68.868 0.040 0.000 1.001 250 T HN 0.216 nan 8.240 nan 0.000 0.531 251 F N 1.745 121.717 119.950 0.037 0.000 2.539 251 F HA 0.438 4.959 4.527 -0.010 0.000 0.318 251 F C 0.350 176.078 175.800 -0.120 0.000 1.135 251 F CA -1.384 56.555 58.000 -0.102 0.000 0.915 251 F CB 1.253 40.095 39.000 -0.263 0.000 1.176 251 F HN 0.858 nan 8.300 nan 0.000 0.440 252 K N 4.542 124.503 120.400 -0.733 0.000 3.071 252 K HA -0.224 4.090 4.320 -0.010 0.000 0.262 252 K C 0.941 177.381 176.600 -0.268 0.000 0.977 252 K CA 0.865 56.813 56.287 -0.565 0.000 0.721 252 K CB -1.924 30.128 32.500 -0.747 0.000 1.293 252 K HN 1.457 nan 8.250 nan 0.000 0.475 253 G N -0.267 108.436 108.800 -0.162 0.000 2.184 253 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.264 253 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.264 253 G C 0.014 174.877 174.900 -0.061 0.000 0.975 253 G CA 0.997 46.042 45.100 -0.091 0.000 0.642 253 G HN 0.496 nan 8.290 nan 0.000 0.536 254 Q N 0.945 120.710 119.800 -0.059 0.000 2.235 254 Q HA 0.544 4.878 4.340 -0.010 0.000 0.256 254 Q C -2.342 173.669 176.000 0.019 0.000 0.951 254 Q CA -2.084 53.704 55.803 -0.024 0.000 0.890 254 Q CB 2.329 31.048 28.738 -0.031 0.000 1.279 254 Q HN 0.238 nan 8.270 nan 0.000 0.444 255 P HA 0.026 nan 4.420 nan 0.000 0.275 255 P C -0.769 176.556 177.300 0.042 0.000 1.228 255 P CA -0.190 62.928 63.100 0.029 0.000 0.786 255 P CB 0.932 32.636 31.700 0.007 0.000 0.927 256 S N 1.928 117.673 115.700 0.076 0.000 2.560 256 S HA 0.066 4.530 4.470 -0.010 0.000 0.284 256 S C 0.446 175.046 174.600 -0.001 0.000 1.327 256 S CA -0.041 58.196 58.200 0.062 0.000 1.055 256 S CB -0.160 63.133 63.200 0.155 0.000 0.868 256 S HN 0.289 nan 8.310 nan 0.000 0.506 257 K N 3.635 123.996 120.400 -0.065 0.000 2.499 257 K HA 0.267 4.581 4.320 -0.010 0.000 0.215 257 K C -2.636 173.929 176.600 -0.058 0.000 1.041 257 K CA -1.727 54.519 56.287 -0.069 0.000 1.031 257 K CB 0.999 33.432 32.500 -0.112 0.000 1.479 257 K HN 0.397 nan 8.250 nan 0.000 0.518 258 P HA 0.060 nan 4.420 nan 0.000 0.275 258 P C -0.507 176.900 177.300 0.179 0.000 1.227 258 P CA -0.375 62.762 63.100 0.063 0.000 0.781 258 P CB 0.525 32.234 31.700 0.016 0.000 0.906 259 F N 1.791 121.920 119.950 0.299 0.000 2.543 259 F HA 0.020 4.541 4.527 -0.010 0.000 0.375 259 F C 0.789 176.779 175.800 0.317 0.000 1.075 259 F CA 0.099 58.307 58.000 0.348 0.000 1.225 259 F CB 0.158 39.424 39.000 0.443 0.000 1.099 259 F HN 0.018 nan 8.300 nan 0.000 0.561 260 V N 4.460 124.714 119.914 0.566 0.000 2.488 260 V HA 0.442 4.556 4.120 -0.010 0.000 0.277 260 V C 0.674 177.082 176.094 0.523 0.000 1.046 260 V CA -0.411 62.163 62.300 0.456 0.000 0.986 260 V CB 0.597 32.663 31.823 0.406 0.000 0.989 260 V HN 0.866 nan 8.190 nan 0.000 0.475 261 G N 3.474 112.549 108.800 0.459 0.000 2.416 261 G HA2 0.592 4.546 3.960 -0.010 0.000 0.329 261 G HA3 0.592 4.546 3.960 -0.010 0.000 0.329 261 G C -1.107 174.000 174.900 0.345 0.000 1.173 261 G CA -0.480 44.882 45.100 0.436 0.000 0.929 261 G HN 0.539 nan 8.290 nan 0.000 0.475 262 V N 3.283 123.435 119.914 0.397 0.000 2.313 262 V HA 0.214 4.328 4.120 -0.010 0.000 0.278 262 V C 0.120 176.295 176.094 0.136 0.000 1.017 262 V CA -0.767 61.628 62.300 0.158 0.000 0.823 262 V CB 1.109 32.886 31.823 -0.076 0.000 1.010 262 V HN 0.726 nan 8.190 nan 0.000 0.443 263 L N 5.831 127.108 121.223 0.090 0.000 2.584 263 L HA 0.286 4.620 4.340 -0.010 0.000 0.272 263 L C 0.369 177.264 176.870 0.041 0.000 1.195 263 L CA 1.409 56.292 54.840 0.072 0.000 0.920 263 L CB 0.431 42.547 42.059 0.094 0.000 1.173 263 L HN 0.727 nan 8.230 nan 0.000 0.489 264 S N 3.343 119.034 115.700 -0.016 0.000 2.599 264 S HA 0.901 5.366 4.470 -0.010 0.000 0.294 264 S C -0.803 173.581 174.600 -0.360 0.000 1.094 264 S CA -0.353 57.685 58.200 -0.269 0.000 0.931 264 S CB 1.885 64.711 63.200 -0.624 0.000 1.093 264 S HN 0.892 nan 8.310 nan 0.000 0.488 265 A N 1.251 123.785 122.820 -0.477 0.000 2.310 265 A HA 0.766 5.080 4.320 -0.010 0.000 0.304 265 A C 0.141 177.600 177.584 -0.210 0.000 1.231 265 A CA -0.598 51.068 52.037 -0.619 0.000 0.799 265 A CB 0.469 18.876 19.000 -0.989 0.000 1.162 265 A HN 0.895 nan 8.150 nan 0.000 0.486 266 G N 1.120 109.942 108.800 0.036 0.000 2.410 266 G HA2 0.580 4.534 3.960 -0.010 0.000 0.330 266 G HA3 0.580 4.534 3.960 -0.010 0.000 0.330 266 G C -0.528 174.419 174.900 0.079 0.000 1.142 266 G CA -0.616 44.591 45.100 0.178 0.000 0.902 266 G HN 0.675 nan 8.290 nan 0.000 0.491 267 I N 1.844 122.477 120.570 0.105 0.000 2.321 267 I HA 0.107 4.271 4.170 -0.010 0.000 0.291 267 I C 0.166 176.340 176.117 0.095 0.000 0.998 267 I CA -0.930 60.420 61.300 0.083 0.000 1.227 267 I CB 1.376 39.438 38.000 0.103 0.000 1.368 267 I HN 0.355 nan 8.210 nan 0.000 0.466 268 N N 4.718 123.472 118.700 0.091 0.000 2.359 268 N HA -0.043 4.691 4.740 -0.010 0.000 0.261 268 N C 0.948 176.494 175.510 0.059 0.000 1.267 268 N CA 0.428 53.553 53.050 0.126 0.000 0.864 268 N CB 1.353 39.883 38.487 0.072 0.000 1.063 268 N HN 0.800 nan 8.380 nan 0.000 0.474 269 A N 4.095 126.947 122.820 0.053 0.000 2.024 269 A HA -0.088 4.226 4.320 -0.010 0.000 0.220 269 A C 1.845 179.425 177.584 -0.007 0.000 1.164 269 A CA 1.856 53.907 52.037 0.024 0.000 0.643 269 A CB -0.467 18.545 19.000 0.019 0.000 0.806 269 A HN 0.765 nan 8.150 nan 0.000 0.451 270 A N -0.806 121.993 122.820 -0.036 0.000 2.251 270 A HA 0.354 4.668 4.320 -0.010 0.000 0.209 270 A C 1.324 178.881 177.584 -0.045 0.000 1.187 270 A CA 0.673 52.678 52.037 -0.053 0.000 0.823 270 A CB -0.476 18.469 19.000 -0.092 0.000 0.846 270 A HN 0.430 nan 8.150 nan 0.000 0.486 271 S N 1.101 116.783 115.700 -0.030 0.000 2.533 271 S HA 0.279 4.743 4.470 -0.010 0.000 0.282 271 S C -1.431 173.159 174.600 -0.016 0.000 1.304 271 S CA -0.901 57.282 58.200 -0.028 0.000 1.063 271 S CB 0.745 63.935 63.200 -0.016 0.000 0.881 271 S HN 0.296 nan 8.310 nan 0.000 0.493 272 P HA 0.197 nan 4.420 nan 0.000 0.257 272 P C -0.425 176.875 177.300 0.001 0.000 1.281 272 P CA 0.115 63.210 63.100 -0.009 0.000 0.826 272 P CB -0.006 31.686 31.700 -0.013 0.000 1.237 273 N N 0.289 118.989 118.700 0.001 0.000 2.480 273 N HA 0.129 4.863 4.740 -0.010 0.000 0.281 273 N C 0.913 176.436 175.510 0.023 0.000 1.381 273 N CA -0.231 52.826 53.050 0.012 0.000 0.903 273 N CB 0.594 39.081 38.487 -0.000 0.000 1.274 273 N HN 0.164 nan 8.380 nan 0.000 0.505 274 K N 0.747 121.164 120.400 0.028 0.000 2.148 274 K HA -0.103 4.211 4.320 -0.010 0.000 0.204 274 K C 1.032 177.667 176.600 0.058 0.000 1.050 274 K CA 1.240 57.553 56.287 0.043 0.000 0.942 274 K CB 0.353 32.878 32.500 0.042 0.000 0.724 274 K HN 0.160 nan 8.250 nan 0.000 0.446 275 E N 1.036 121.270 120.200 0.057 0.000 2.046 275 E HA -0.083 4.261 4.350 -0.010 0.000 0.190 275 E C 1.943 178.600 176.600 0.095 0.000 0.982 275 E CA 0.749 57.191 56.400 0.069 0.000 0.800 275 E CB -0.142 29.594 29.700 0.061 0.000 0.756 275 E HN 0.138 nan 8.360 nan 0.000 0.449 276 L N 0.547 121.833 121.223 0.105 0.000 2.042 276 L HA -0.203 4.131 4.340 -0.010 0.000 0.210 276 L C 2.462 179.386 176.870 0.090 0.000 1.076 276 L CA 1.151 56.094 54.840 0.172 0.000 0.749 276 L CB -0.647 41.511 42.059 0.164 0.000 0.893 276 L HN 0.181 nan 8.230 nan 0.000 0.432 277 A N 0.398 123.236 122.820 0.031 0.000 1.877 277 A HA -0.270 4.044 4.320 -0.010 0.000 0.216 277 A C 2.416 180.017 177.584 0.028 0.000 1.186 277 A CA 2.111 54.151 52.037 0.006 0.000 0.620 277 A CB -0.481 18.533 19.000 0.024 0.000 0.822 277 A HN 0.367 nan 8.150 nan 0.000 0.443 278 K N -0.615 119.813 120.400 0.047 0.000 2.026 278 K HA -0.197 4.117 4.320 -0.010 0.000 0.208 278 K C 2.010 178.573 176.600 -0.061 0.000 1.048 278 K CA 1.571 57.858 56.287 -0.000 0.000 0.929 278 K CB -0.179 32.369 32.500 0.079 0.000 0.713 278 K HN 0.397 nan 8.250 nan 0.000 0.439 279 E N 0.201 120.441 120.200 0.067 0.000 2.038 279 E HA -0.216 4.128 4.350 -0.010 0.000 0.195 279 E C 1.847 178.575 176.600 0.215 0.000 1.000 279 E CA 1.363 57.871 56.400 0.181 0.000 0.803 279 E CB -0.345 29.560 29.700 0.341 0.000 0.750 279 E HN 0.359 nan 8.360 nan 0.000 0.448 280 F N 1.334 121.202 119.950 -0.136 0.000 2.069 280 F HA -0.212 4.309 4.527 -0.010 0.000 0.298 280 F C 2.271 177.987 175.800 -0.140 0.000 1.113 280 F CA 1.412 59.161 58.000 -0.418 0.000 1.214 280 F CB -0.425 38.036 39.000 -0.897 0.000 0.978 280 F HN -0.059 nan 8.300 nan 0.000 0.474 281 L N -0.090 121.006 121.223 -0.211 0.000 2.005 281 L HA -0.186 4.148 4.340 -0.010 0.000 0.207 281 L C 2.499 179.120 176.870 -0.416 0.000 1.072 281 L CA 1.795 56.407 54.840 -0.381 0.000 0.744 281 L CB -0.775 40.950 42.059 -0.556 0.000 0.895 281 L HN 0.185 nan 8.230 nan 0.000 0.433 282 E N -0.107 119.795 120.200 -0.498 0.000 2.046 282 E HA -0.135 4.209 4.350 -0.010 0.000 0.190 282 E C 1.569 178.119 176.600 -0.084 0.000 0.982 282 E CA 1.009 57.108 56.400 -0.502 0.000 0.800 282 E CB 0.002 29.205 29.700 -0.828 0.000 0.756 282 E HN 0.450 nan 8.360 nan 0.000 0.449 283 N N -0.983 117.698 118.700 -0.033 0.000 2.325 283 N HA 0.019 4.753 4.740 -0.010 0.000 0.182 283 N C 0.672 176.092 175.510 -0.150 0.000 1.088 283 N CA 0.598 53.649 53.050 0.001 0.000 0.879 283 N CB 0.424 38.959 38.487 0.079 0.000 0.983 283 N HN 0.192 nan 8.380 nan 0.000 0.471 284 Y N -0.449 119.760 120.300 -0.153 0.000 2.697 284 Y HA 0.197 4.741 4.550 -0.010 0.000 0.268 284 Y C 1.761 177.470 175.900 -0.319 0.000 1.092 284 Y CA -0.253 57.723 58.100 -0.207 0.000 1.304 284 Y CB -0.352 37.979 38.460 -0.214 0.000 1.446 284 Y HN -0.147 nan 8.280 nan 0.000 0.491 285 L N 0.402 121.402 121.223 -0.371 0.000 2.007 285 L HA 0.034 4.368 4.340 -0.010 0.000 0.205 285 L C 0.829 177.630 176.870 -0.114 0.000 1.073 285 L CA 1.832 56.497 54.840 -0.291 0.000 0.744 285 L CB -0.746 41.114 42.059 -0.332 0.000 0.898 285 L HN 0.126 nan 8.230 nan 0.000 0.435 286 L N 1.517 122.709 121.223 -0.051 0.000 2.650 286 L HA 0.157 4.491 4.340 -0.010 0.000 0.239 286 L C -0.066 176.828 176.870 0.039 0.000 1.412 286 L CA -0.025 54.847 54.840 0.054 0.000 1.219 286 L CB -1.469 40.732 42.059 0.236 0.000 1.534 286 L HN 0.451 nan 8.230 nan 0.000 0.430 287 T N -6.347 108.179 114.554 -0.047 0.000 2.865 287 T HA 0.283 4.627 4.350 -0.010 0.000 0.294 287 T C 0.625 175.231 174.700 -0.158 0.000 1.119 287 T CA -0.887 61.168 62.100 -0.075 0.000 1.007 287 T CB 1.999 70.807 68.868 -0.099 0.000 1.225 287 T HN -0.024 nan 8.240 nan 0.000 0.515 288 D N 0.750 121.055 120.400 -0.159 0.000 2.116 288 D HA -0.103 4.532 4.640 -0.010 0.000 0.193 288 D C 1.745 177.770 176.300 -0.459 0.000 0.998 288 D CA 1.695 55.509 54.000 -0.311 0.000 0.836 288 D CB -0.060 40.685 40.800 -0.092 0.000 0.951 288 D HN 0.752 nan 8.370 nan 0.000 0.449 289 E N 0.180 120.235 120.200 -0.241 0.000 2.107 289 E HA -0.007 4.338 4.350 -0.010 0.000 0.191 289 E C 2.198 178.693 176.600 -0.175 0.000 0.982 289 E CA 1.095 57.386 56.400 -0.181 0.000 0.809 289 E CB -0.575 29.063 29.700 -0.103 0.000 0.756 289 E HN 0.303 nan 8.360 nan 0.000 0.459 290 G N 0.894 109.594 108.800 -0.166 0.000 2.414 290 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.215 290 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.215 290 G C 1.538 176.356 174.900 -0.137 0.000 1.188 290 G CA 0.546 45.573 45.100 -0.122 0.000 0.783 290 G HN 0.134 nan 8.290 nan 0.000 0.537 291 L N 0.295 121.394 121.223 -0.207 0.000 2.131 291 L HA -0.036 4.298 4.340 -0.010 0.000 0.210 291 L C 2.739 179.487 176.870 -0.204 0.000 1.092 291 L CA 1.355 56.093 54.840 -0.170 0.000 0.759 291 L CB -0.318 41.658 42.059 -0.138 0.000 0.903 291 L HN 0.394 nan 8.230 nan 0.000 0.435 292 E N 0.579 120.504 120.200 -0.458 0.000 2.077 292 E HA -0.251 4.093 4.350 -0.010 0.000 0.193 292 E C 2.248 178.834 176.600 -0.024 0.000 0.989 292 E CA 1.230 57.504 56.400 -0.211 0.000 0.800 292 E CB 0.004 29.558 29.700 -0.242 0.000 0.746 292 E HN 0.444 nan 8.360 nan 0.000 0.452 293 A N 0.506 123.296 122.820 -0.051 0.000 1.908 293 A HA -0.155 4.159 4.320 -0.010 0.000 0.218 293 A C 2.386 179.975 177.584 0.008 0.000 1.181 293 A CA 1.673 53.707 52.037 -0.005 0.000 0.627 293 A CB -0.639 18.361 19.000 0.000 0.000 0.818 293 A HN 0.240 nan 8.150 nan 0.000 0.445 294 V N 0.311 120.227 119.914 0.004 0.000 2.323 294 V HA -0.207 3.907 4.120 -0.010 0.000 0.244 294 V C 2.355 178.471 176.094 0.036 0.000 1.041 294 V CA 2.169 64.473 62.300 0.007 0.000 1.025 294 V CB -1.110 30.715 31.823 0.004 0.000 0.656 294 V HN 0.724 nan 8.190 nan 0.000 0.451 295 N N 0.329 119.080 118.700 0.085 0.000 2.166 295 N HA -0.185 4.549 4.740 -0.010 0.000 0.186 295 N C 1.799 177.383 175.510 0.123 0.000 1.019 295 N CA 1.403 54.536 53.050 0.138 0.000 0.856 295 N CB -0.155 38.486 38.487 0.256 0.000 0.993 295 N HN 0.401 nan 8.380 nan 0.000 0.426 296 K N -0.100 120.363 120.400 0.105 0.000 2.063 296 K HA -0.176 4.138 4.320 -0.010 0.000 0.208 296 K C 1.409 178.044 176.600 0.058 0.000 1.048 296 K CA 1.441 57.781 56.287 0.087 0.000 0.928 296 K CB -0.205 32.337 32.500 0.069 0.000 0.713 296 K HN 0.304 nan 8.250 nan 0.000 0.442 297 D N 0.598 121.013 120.400 0.025 0.000 2.077 297 D HA -0.076 4.558 4.640 -0.010 0.000 0.197 297 D C -0.045 176.252 176.300 -0.005 0.000 0.983 297 D CA 1.408 55.396 54.000 -0.020 0.000 0.841 297 D CB 0.355 41.109 40.800 -0.078 0.000 0.992 297 D HN -0.148 nan 8.370 nan 0.000 0.450 298 K N 0.420 120.824 120.400 0.005 0.000 2.541 298 K HA 0.391 4.705 4.320 -0.010 0.000 0.250 298 K C -2.632 174.006 176.600 0.063 0.000 0.950 298 K CA -2.157 54.154 56.287 0.041 0.000 0.805 298 K CB 1.955 34.472 32.500 0.028 0.000 1.166 298 K HN -0.006 nan 8.250 nan 0.000 0.430 299 P HA 0.066 nan 4.420 nan 0.000 0.262 299 P C 0.609 177.905 177.300 -0.007 0.000 1.182 299 P CA 0.092 63.222 63.100 0.052 0.000 0.761 299 P CB 0.564 32.295 31.700 0.051 0.000 0.795 300 L N 1.939 123.196 121.223 0.057 0.000 2.375 300 L HA 0.160 4.495 4.340 -0.010 0.000 0.215 300 L C 1.565 178.463 176.870 0.046 0.000 1.108 300 L CA 1.133 56.019 54.840 0.077 0.000 0.830 300 L CB -0.688 41.442 42.059 0.118 0.000 0.959 300 L HN 0.754 nan 8.230 nan 0.000 0.457 301 G N -0.048 108.750 108.800 -0.005 0.000 2.513 301 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.227 301 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.227 301 G C -0.280 174.669 174.900 0.081 0.000 1.176 301 G CA -0.294 44.810 45.100 0.008 0.000 0.967 301 G HN 0.349 nan 8.290 nan 0.000 0.587 302 A N 0.757 123.620 122.820 0.072 0.000 2.391 302 A HA 0.723 5.037 4.320 -0.010 0.000 0.316 302 A C 0.844 178.482 177.584 0.090 0.000 1.381 302 A CA 0.559 52.630 52.037 0.058 0.000 0.998 302 A CB -0.194 18.808 19.000 0.003 0.000 1.147 302 A HN 2.277 nan 8.150 nan 0.000 0.545 303 V N 0.786 120.776 119.914 0.127 0.000 2.843 303 V HA 0.418 4.533 4.120 -0.010 0.000 0.305 303 V C 1.270 177.484 176.094 0.200 0.000 1.065 303 V CA 0.372 62.772 62.300 0.166 0.000 1.116 303 V CB 0.397 32.359 31.823 0.232 0.000 0.968 303 V HN 1.053 nan 8.190 nan 0.000 0.487 304 A N 3.724 126.633 122.820 0.150 0.000 2.015 304 A HA 0.100 4.414 4.320 -0.010 0.000 0.219 304 A C 1.243 178.877 177.584 0.084 0.000 1.163 304 A CA 0.787 52.913 52.037 0.148 0.000 0.646 304 A CB -0.495 18.480 19.000 -0.041 0.000 0.806 304 A HN 1.041 nan 8.150 nan 0.000 0.448 305 L N 0.929 122.176 121.223 0.040 0.000 2.456 305 L HA 0.138 4.472 4.340 -0.010 0.000 0.277 305 L C 1.101 177.946 176.870 -0.042 0.000 1.124 305 L CA 0.276 55.090 54.840 -0.043 0.000 0.880 305 L CB 0.193 42.258 42.059 0.011 0.000 1.192 305 L HN 0.279 nan 8.230 nan 0.000 0.463 306 K N 1.592 121.823 120.400 -0.281 0.000 2.044 306 K HA -0.227 4.087 4.320 -0.010 0.000 0.210 306 K C 2.031 178.599 176.600 -0.055 0.000 1.049 306 K CA 1.990 58.065 56.287 -0.354 0.000 0.927 306 K CB -0.183 32.018 32.500 -0.498 0.000 0.713 306 K HN 0.914 nan 8.250 nan 0.000 0.443 307 S N 0.272 115.955 115.700 -0.028 0.000 2.359 307 S HA -0.226 4.238 4.470 -0.010 0.000 0.224 307 S C 2.075 176.748 174.600 0.123 0.000 1.035 307 S CA 1.174 59.397 58.200 0.039 0.000 1.018 307 S CB -0.678 62.542 63.200 0.033 0.000 0.876 307 S HN 0.354 nan 8.310 nan 0.000 0.448 308 Y N 2.186 122.490 120.300 0.005 0.000 2.337 308 Y HA 0.165 4.709 4.550 -0.010 0.000 0.293 308 Y C 2.639 178.574 175.900 0.058 0.000 1.123 308 Y CA 1.032 59.149 58.100 0.029 0.000 1.201 308 Y CB -0.342 38.134 38.460 0.027 0.000 1.011 308 Y HN 0.268 nan 8.280 nan 0.000 0.545 309 E N 0.835 121.085 120.200 0.084 0.000 2.077 309 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 309 E C 1.748 178.354 176.600 0.010 0.000 0.989 309 E CA 1.608 58.045 56.400 0.061 0.000 0.800 309 E CB 0.008 29.868 29.700 0.266 0.000 0.746 309 E HN 0.660 nan 8.360 nan 0.000 0.452 310 E N 0.308 120.534 120.200 0.043 0.000 2.110 310 E HA -0.199 4.145 4.350 -0.010 0.000 0.193 310 E C 2.072 178.652 176.600 -0.033 0.000 0.988 310 E CA 1.025 57.438 56.400 0.022 0.000 0.804 310 E CB -0.111 29.612 29.700 0.039 0.000 0.745 310 E HN 0.326 nan 8.360 nan 0.000 0.458 311 E N 0.242 120.399 120.200 -0.072 0.000 2.153 311 E HA -0.186 4.158 4.350 -0.010 0.000 0.194 311 E C 1.392 177.889 176.600 -0.171 0.000 0.988 311 E CA 0.709 57.044 56.400 -0.109 0.000 0.811 311 E CB 0.233 29.871 29.700 -0.103 0.000 0.746 311 E HN 0.085 nan 8.360 nan 0.000 0.466 312 L N -0.292 120.785 121.223 -0.243 0.000 2.554 312 L HA 0.249 4.583 4.340 -0.010 0.000 0.225 312 L C 1.892 178.705 176.870 -0.094 0.000 1.104 312 L CA 0.750 55.469 54.840 -0.201 0.000 0.866 312 L CB 0.017 41.904 42.059 -0.285 0.000 1.047 312 L HN 0.108 nan 8.230 nan 0.000 0.468 313 A N -0.426 122.352 122.820 -0.070 0.000 2.070 313 A HA -0.191 4.123 4.320 -0.010 0.000 0.220 313 A C 2.259 179.818 177.584 -0.041 0.000 1.159 313 A CA 1.279 53.291 52.037 -0.040 0.000 0.656 313 A CB -0.329 18.656 19.000 -0.025 0.000 0.800 313 A HN 0.360 nan 8.150 nan 0.000 0.453 314 K N 0.197 120.569 120.400 -0.047 0.000 2.103 314 K HA -0.131 4.183 4.320 -0.010 0.000 0.207 314 K C 0.379 176.943 176.600 -0.059 0.000 1.048 314 K CA 0.780 57.038 56.287 -0.048 0.000 0.930 314 K CB -0.260 32.212 32.500 -0.046 0.000 0.716 314 K HN 0.425 nan 8.250 nan 0.000 0.444 315 D N 1.361 121.723 120.400 -0.064 0.000 2.570 315 D HA -0.055 4.580 4.640 -0.010 0.000 0.243 315 D C -1.603 174.638 176.300 -0.098 0.000 1.171 315 D CA -1.249 52.700 54.000 -0.086 0.000 0.879 315 D CB 1.067 41.828 40.800 -0.066 0.000 1.143 315 D HN 0.024 nan 8.370 nan 0.000 0.511 316 P HA -0.081 nan 4.420 nan 0.000 0.223 316 P C 1.094 178.303 177.300 -0.151 0.000 1.151 316 P CA 0.738 63.764 63.100 -0.123 0.000 0.787 316 P CB 0.359 31.980 31.700 -0.131 0.000 0.788 317 R N -0.487 119.853 120.500 -0.267 0.000 2.075 317 R HA -0.012 4.322 4.340 -0.010 0.000 0.232 317 R C 2.299 178.561 176.300 -0.063 0.000 1.126 317 R CA 0.993 56.848 56.100 -0.408 0.000 0.963 317 R CB -0.661 28.947 30.300 -1.153 0.000 0.858 317 R HN 0.157 nan 8.270 nan 0.000 0.435 318 I N 1.010 121.601 120.570 0.036 0.000 2.252 318 I HA -0.157 4.007 4.170 -0.010 0.000 0.245 318 I C 2.531 178.689 176.117 0.068 0.000 1.102 318 I CA 1.188 62.587 61.300 0.165 0.000 1.385 318 I CB -1.413 36.653 38.000 0.110 0.000 1.064 318 I HN 0.129 nan 8.210 nan 0.000 0.414 319 A N 1.045 123.868 122.820 0.005 0.000 1.940 319 A HA -0.133 4.181 4.320 -0.010 0.000 0.219 319 A C 2.559 180.140 177.584 -0.005 0.000 1.176 319 A CA 2.086 54.114 52.037 -0.015 0.000 0.631 319 A CB -0.697 18.281 19.000 -0.036 0.000 0.814 319 A HN 0.421 nan 8.150 nan 0.000 0.446 320 A N -1.210 121.613 122.820 0.005 0.000 1.929 320 A HA -0.010 4.304 4.320 -0.010 0.000 0.216 320 A C 2.273 179.887 177.584 0.049 0.000 1.176 320 A CA 2.072 54.120 52.037 0.018 0.000 0.628 320 A CB -1.174 17.835 19.000 0.015 0.000 0.816 320 A HN 0.422 nan 8.150 nan 0.000 0.444 321 T N 0.324 114.940 114.554 0.102 0.000 2.684 321 T HA -0.173 4.171 4.350 -0.010 0.000 0.267 321 T C 1.898 176.626 174.700 0.047 0.000 1.036 321 T CA 1.798 63.962 62.100 0.107 0.000 1.148 321 T CB -0.264 68.702 68.868 0.162 0.000 0.863 321 T HN 0.279 nan 8.240 nan 0.000 0.436 322 M N 0.858 120.471 119.600 0.021 0.000 2.319 322 M HA 0.068 4.542 4.480 -0.010 0.000 0.265 322 M C 2.234 178.514 176.300 -0.034 0.000 1.068 322 M CA 1.011 56.295 55.300 -0.027 0.000 1.118 322 M CB -1.054 31.512 32.600 -0.057 0.000 1.395 322 M HN 0.387 nan 8.290 nan 0.000 0.435 323 E N 0.600 120.789 120.200 -0.018 0.000 2.051 323 E HA -0.194 4.150 4.350 -0.010 0.000 0.192 323 E C 1.761 178.354 176.600 -0.012 0.000 0.991 323 E CA 1.187 57.574 56.400 -0.021 0.000 0.799 323 E CB 0.160 29.849 29.700 -0.018 0.000 0.748 323 E HN 0.422 nan 8.360 nan 0.000 0.449 324 N N 0.358 119.060 118.700 0.002 0.000 2.188 324 N HA -0.129 4.606 4.740 -0.010 0.000 0.184 324 N C 1.711 177.234 175.510 0.022 0.000 1.018 324 N CA 1.176 54.233 53.050 0.011 0.000 0.858 324 N CB -0.333 38.163 38.487 0.016 0.000 0.989 324 N HN 0.242 nan 8.380 nan 0.000 0.426 325 A N 1.062 123.896 122.820 0.024 0.000 1.908 325 A HA -0.215 4.100 4.320 -0.010 0.000 0.218 325 A C 2.257 179.847 177.584 0.010 0.000 1.181 325 A CA 1.509 53.568 52.037 0.036 0.000 0.627 325 A CB -0.653 18.353 19.000 0.010 0.000 0.818 325 A HN 0.195 nan 8.150 nan 0.000 0.445 326 Q N -0.104 119.679 119.800 -0.028 0.000 2.061 326 Q HA -0.139 4.195 4.340 -0.010 0.000 0.204 326 Q C 1.916 177.912 176.000 -0.007 0.000 0.984 326 Q CA 2.166 57.945 55.803 -0.039 0.000 0.846 326 Q CB -0.229 28.478 28.738 -0.051 0.000 0.902 326 Q HN 0.705 nan 8.270 nan 0.000 0.421 327 K N -0.770 119.630 120.400 0.001 0.000 2.365 327 K HA 0.074 4.388 4.320 -0.010 0.000 0.199 327 K C 0.935 177.546 176.600 0.020 0.000 1.045 327 K CA 0.525 56.816 56.287 0.006 0.000 0.962 327 K CB 0.115 32.616 32.500 0.001 0.000 0.759 327 K HN 0.222 nan 8.250 nan 0.000 0.469 328 G N 0.647 109.471 108.800 0.041 0.000 2.574 328 G HA2 0.231 4.186 3.960 -0.010 0.000 0.248 328 G HA3 0.231 4.186 3.960 -0.010 0.000 0.248 328 G C -1.008 173.956 174.900 0.107 0.000 1.422 328 G CA -0.260 44.878 45.100 0.063 0.000 1.051 328 G HN -0.009 nan 8.290 nan 0.000 0.560 329 E N -1.400 118.901 120.200 0.170 0.000 2.288 329 E HA 0.470 4.814 4.350 -0.010 0.000 0.268 329 E C -0.674 176.194 176.600 0.447 0.000 0.885 329 E CA -0.740 55.817 56.400 0.260 0.000 0.767 329 E CB 2.195 32.036 29.700 0.235 0.000 1.220 329 E HN 0.374 nan 8.360 nan 0.000 0.427 330 I N 3.718 124.544 120.570 0.427 0.000 2.588 330 I HA 0.133 4.297 4.170 -0.010 0.000 0.283 330 I C -0.015 176.402 176.117 0.500 0.000 1.119 330 I CA -0.245 61.337 61.300 0.469 0.000 1.419 330 I CB 0.388 38.590 38.000 0.337 0.000 1.394 330 I HN 0.583 nan 8.210 nan 0.000 0.562 331 M N 8.905 128.771 119.600 0.444 0.000 2.248 331 M HA 0.171 4.645 4.480 -0.010 0.000 0.345 331 M C -2.140 174.211 176.300 0.086 0.000 1.243 331 M CA -1.232 54.058 55.300 -0.017 0.000 1.090 331 M CB -0.068 32.362 32.600 -0.283 0.000 1.683 331 M HN 0.352 nan 8.290 nan 0.000 0.450 332 P HA 0.025 nan 4.420 nan 0.000 0.270 332 P C -0.378 176.834 177.300 -0.146 0.000 1.223 332 P CA -0.031 62.938 63.100 -0.217 0.000 0.785 332 P CB 0.349 31.612 31.700 -0.728 0.000 0.923 333 N N 1.087 119.783 118.700 -0.008 0.000 2.204 333 N HA 0.044 4.778 4.740 -0.010 0.000 0.219 333 N C 0.344 175.830 175.510 -0.039 0.000 1.151 333 N CA -0.282 52.767 53.050 -0.000 0.000 0.867 333 N CB -0.803 37.782 38.487 0.163 0.000 1.043 333 N HN 0.403 nan 8.380 nan 0.000 0.516 334 I N -2.414 118.118 120.570 -0.063 0.000 2.892 334 I HA 0.235 4.400 4.170 -0.010 0.000 0.287 334 I C -1.500 174.531 176.117 -0.143 0.000 1.205 334 I CA -1.500 59.776 61.300 -0.040 0.000 1.409 334 I CB 0.348 38.269 38.000 -0.131 0.000 1.367 334 I HN -0.289 nan 8.210 nan 0.000 0.597 335 P HA -0.173 nan 4.420 nan 0.000 0.218 335 P C 0.991 178.223 177.300 -0.113 0.000 1.146 335 P CA 1.418 64.436 63.100 -0.137 0.000 0.813 335 P CB 0.017 31.666 31.700 -0.085 0.000 0.778 336 Q N -2.024 117.678 119.800 -0.164 0.000 2.515 336 Q HA 0.048 4.382 4.340 -0.010 0.000 0.212 336 Q C 1.823 177.838 176.000 0.026 0.000 0.970 336 Q CA 0.748 56.471 55.803 -0.134 0.000 0.941 336 Q CB -0.700 27.815 28.738 -0.372 0.000 0.998 336 Q HN 0.221 nan 8.270 nan 0.000 0.518 337 M N -0.389 119.202 119.600 -0.015 0.000 2.175 337 M HA -0.114 4.360 4.480 -0.010 0.000 0.264 337 M C 2.024 178.444 176.300 0.199 0.000 1.063 337 M CA 1.656 56.996 55.300 0.065 0.000 1.119 337 M CB -1.031 31.538 32.600 -0.051 0.000 1.377 337 M HN 0.332 nan 8.290 nan 0.000 0.415 338 S N 0.492 116.299 115.700 0.178 0.000 2.383 338 S HA -0.032 4.432 4.470 -0.010 0.000 0.227 338 S C 2.117 176.859 174.600 0.236 0.000 1.026 338 S CA 1.098 59.438 58.200 0.233 0.000 0.981 338 S CB -0.657 62.601 63.200 0.096 0.000 0.818 338 S HN 0.422 nan 8.310 nan 0.000 0.472 339 A N 1.463 124.396 122.820 0.188 0.000 1.902 339 A HA 0.071 4.385 4.320 -0.010 0.000 0.217 339 A C 1.961 179.695 177.584 0.250 0.000 1.181 339 A CA 1.424 53.583 52.037 0.203 0.000 0.623 339 A CB -1.103 17.997 19.000 0.167 0.000 0.818 339 A HN 0.617 nan 8.150 nan 0.000 0.443 340 F N -0.837 119.168 119.950 0.092 0.000 2.102 340 F HA -0.184 4.337 4.527 -0.009 0.000 0.298 340 F C 1.988 177.708 175.800 -0.132 0.000 1.105 340 F CA 1.674 59.605 58.000 -0.116 0.000 1.239 340 F CB -0.517 38.287 39.000 -0.327 0.000 0.991 340 F HN 0.393 nan 8.300 nan 0.000 0.474 341 W N -1.111 120.098 121.300 -0.151 0.000 2.381 341 W HA -0.187 4.467 4.660 -0.011 0.000 0.301 341 W C 2.502 178.925 176.519 -0.159 0.000 1.205 341 W CA 1.205 58.394 57.345 -0.259 0.000 1.285 341 W CB -0.928 28.523 29.460 -0.017 0.000 1.133 341 W HN 0.210 nan 8.180 nan 0.000 0.521 342 Y N 1.354 121.725 120.300 0.118 0.000 2.128 342 Y HA -0.302 4.243 4.550 -0.009 0.000 0.284 342 Y C 2.316 178.214 175.900 -0.004 0.000 1.154 342 Y CA 2.342 60.473 58.100 0.052 0.000 1.149 342 Y CB -0.923 37.563 38.460 0.043 0.000 0.976 342 Y HN -0.089 nan 8.280 nan 0.000 0.505 343 A N -0.283 122.520 122.820 -0.028 0.000 1.883 343 A HA -0.198 4.116 4.320 -0.010 0.000 0.217 343 A C 2.315 179.760 177.584 -0.232 0.000 1.186 343 A CA 2.484 54.445 52.037 -0.126 0.000 0.624 343 A CB -1.393 17.595 19.000 -0.020 0.000 0.822 343 A HN 0.373 nan 8.150 nan 0.000 0.444 344 V N -0.050 119.688 119.914 -0.295 0.000 2.453 344 V HA -0.193 3.921 4.120 -0.010 0.000 0.247 344 V C 2.613 178.662 176.094 -0.075 0.000 1.048 344 V CA 1.955 64.137 62.300 -0.197 0.000 1.049 344 V CB -0.845 30.776 31.823 -0.336 0.000 0.672 344 V HN 0.613 nan 8.190 nan 0.000 0.457 345 R N 0.302 120.757 120.500 -0.075 0.000 2.080 345 R HA -0.192 4.142 4.340 -0.010 0.000 0.236 345 R C 2.338 178.568 176.300 -0.117 0.000 1.137 345 R CA 2.360 58.436 56.100 -0.039 0.000 0.943 345 R CB -0.594 29.683 30.300 -0.038 0.000 0.846 345 R HN 0.548 nan 8.270 nan 0.000 0.431 346 T N 0.760 115.149 114.554 -0.274 0.000 2.708 346 T HA -0.089 4.255 4.350 -0.010 0.000 0.266 346 T C 1.880 176.497 174.700 -0.138 0.000 1.037 346 T CA 1.348 63.285 62.100 -0.271 0.000 1.146 346 T CB -0.336 68.225 68.868 -0.511 0.000 0.865 346 T HN 0.451 nan 8.240 nan 0.000 0.435 347 A N 1.140 123.888 122.820 -0.119 0.000 1.883 347 A HA -0.070 4.244 4.320 -0.010 0.000 0.217 347 A C 2.612 180.180 177.584 -0.027 0.000 1.186 347 A CA 1.540 53.543 52.037 -0.056 0.000 0.624 347 A CB -1.119 17.858 19.000 -0.040 0.000 0.822 347 A HN 0.347 nan 8.150 nan 0.000 0.444 348 V N 0.126 120.034 119.914 -0.010 0.000 2.343 348 V HA -0.267 3.847 4.120 -0.010 0.000 0.247 348 V C 2.427 178.518 176.094 -0.005 0.000 1.051 348 V CA 2.035 64.342 62.300 0.012 0.000 1.036 348 V CB -0.685 31.174 31.823 0.059 0.000 0.654 348 V HN 0.568 nan 8.190 nan 0.000 0.451 349 I N 0.481 121.041 120.570 -0.017 0.000 2.226 349 I HA -0.219 3.945 4.170 -0.010 0.000 0.245 349 I C 2.326 178.429 176.117 -0.024 0.000 1.100 349 I CA 1.448 62.735 61.300 -0.022 0.000 1.374 349 I CB -0.434 37.549 38.000 -0.028 0.000 1.057 349 I HN 0.363 nan 8.210 nan 0.000 0.413 350 N N 0.944 119.628 118.700 -0.027 0.000 2.216 350 N HA -0.066 4.668 4.740 -0.010 0.000 0.183 350 N C 1.859 177.357 175.510 -0.019 0.000 1.017 350 N CA 1.467 54.504 53.050 -0.021 0.000 0.861 350 N CB -0.337 38.138 38.487 -0.020 0.000 0.986 350 N HN 0.327 nan 8.380 nan 0.000 0.428 351 A N 0.919 123.728 122.820 -0.019 0.000 1.873 351 A HA 0.114 4.428 4.320 -0.010 0.000 0.215 351 A C 2.307 179.878 177.584 -0.023 0.000 1.186 351 A CA 1.719 53.745 52.037 -0.018 0.000 0.616 351 A CB -0.830 18.161 19.000 -0.015 0.000 0.823 351 A HN 0.279 nan 8.150 nan 0.000 0.442 352 A N 0.354 123.159 122.820 -0.024 0.000 1.972 352 A HA -0.081 4.233 4.320 -0.010 0.000 0.219 352 A C 2.426 179.990 177.584 -0.033 0.000 1.169 352 A CA 2.231 54.249 52.037 -0.031 0.000 0.635 352 A CB -0.824 18.156 19.000 -0.033 0.000 0.810 352 A HN 0.987 nan 8.150 nan 0.000 0.446 353 S N -1.970 113.713 115.700 -0.028 0.000 2.489 353 S HA 0.325 4.789 4.470 -0.010 0.000 0.228 353 S C 1.533 176.118 174.600 -0.026 0.000 0.995 353 S CA 1.168 59.352 58.200 -0.027 0.000 0.934 353 S CB -0.403 62.783 63.200 -0.023 0.000 0.771 353 S HN 1.936 nan 8.310 nan 0.000 0.522 354 G N 1.514 110.299 108.800 -0.024 0.000 2.143 354 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.249 354 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.249 354 G C 0.739 175.627 174.900 -0.019 0.000 0.981 354 G CA 0.418 45.504 45.100 -0.023 0.000 0.665 354 G HN 0.560 nan 8.290 nan 0.000 0.528 355 R N -0.635 119.854 120.500 -0.018 0.000 2.119 355 R HA 0.178 4.512 4.340 -0.010 0.000 0.222 355 R C 1.148 177.438 176.300 -0.015 0.000 1.088 355 R CA 1.820 57.911 56.100 -0.016 0.000 0.984 355 R CB 0.062 30.355 30.300 -0.013 0.000 0.884 355 R HN 0.464 nan 8.270 nan 0.000 0.447 356 Q N -0.552 119.239 119.800 -0.015 0.000 2.456 356 Q HA 0.198 4.532 4.340 -0.010 0.000 0.283 356 Q C -1.183 174.810 176.000 -0.012 0.000 1.084 356 Q CA -0.734 55.061 55.803 -0.013 0.000 0.801 356 Q CB 2.057 30.789 28.738 -0.010 0.000 1.434 356 Q HN 0.140 nan 8.270 nan 0.000 0.419 357 T N -1.486 113.063 114.554 -0.009 0.000 2.828 357 T HA 0.252 4.596 4.350 -0.010 0.000 0.290 357 T C 1.049 175.746 174.700 -0.004 0.000 1.019 357 T CA -0.217 61.879 62.100 -0.007 0.000 1.031 357 T CB 0.536 69.402 68.868 -0.003 0.000 1.001 357 T HN 0.361 nan 8.240 nan 0.000 0.531 358 V N 1.289 121.201 119.914 -0.003 0.000 2.295 358 V HA -0.146 3.968 4.120 -0.010 0.000 0.246 358 V C 2.590 178.686 176.094 0.003 0.000 1.049 358 V CA 2.069 64.368 62.300 -0.002 0.000 1.024 358 V CB -0.753 31.070 31.823 -0.000 0.000 0.648 358 V HN 0.910 nan 8.190 nan 0.000 0.447 359 D N 0.468 120.872 120.400 0.007 0.000 2.097 359 D HA -0.162 4.472 4.640 -0.010 0.000 0.195 359 D C 2.215 178.522 176.300 0.012 0.000 0.989 359 D CA 1.759 55.766 54.000 0.011 0.000 0.827 359 D CB -0.083 40.725 40.800 0.013 0.000 0.966 359 D HN 0.471 nan 8.370 nan 0.000 0.456 360 A N 1.372 124.198 122.820 0.009 0.000 1.898 360 A HA 0.010 4.324 4.320 -0.010 0.000 0.216 360 A C 2.360 179.951 177.584 0.011 0.000 1.181 360 A CA 1.910 53.953 52.037 0.011 0.000 0.620 360 A CB -0.568 18.434 19.000 0.005 0.000 0.819 360 A HN 0.239 nan 8.150 nan 0.000 0.442 361 A N -0.214 122.609 122.820 0.005 0.000 1.877 361 A HA -0.055 4.259 4.320 -0.010 0.000 0.216 361 A C 2.163 179.749 177.584 0.004 0.000 1.186 361 A CA 1.578 53.615 52.037 0.001 0.000 0.620 361 A CB -0.581 18.416 19.000 -0.006 0.000 0.822 361 A HN 0.462 nan 8.150 nan 0.000 0.443 362 L N -1.104 120.123 121.223 0.007 0.000 2.179 362 L HA -0.074 4.261 4.340 -0.010 0.000 0.208 362 L C 3.058 179.939 176.870 0.017 0.000 1.096 362 L CA 0.710 55.557 54.840 0.011 0.000 0.779 362 L CB -0.500 41.566 42.059 0.010 0.000 0.922 362 L HN 0.442 nan 8.230 nan 0.000 0.443 363 A N 0.416 123.250 122.820 0.023 0.000 1.883 363 A HA -0.211 4.103 4.320 -0.010 0.000 0.217 363 A C 2.534 180.143 177.584 0.043 0.000 1.186 363 A CA 1.858 53.916 52.037 0.035 0.000 0.624 363 A CB -0.681 18.341 19.000 0.038 0.000 0.822 363 A HN 0.388 nan 8.150 nan 0.000 0.444 364 A N -0.261 122.582 122.820 0.039 0.000 1.933 364 A HA 0.171 4.485 4.320 -0.010 0.000 0.218 364 A C 2.485 180.098 177.584 0.047 0.000 1.175 364 A CA 2.034 54.100 52.037 0.047 0.000 0.628 364 A CB -0.968 18.058 19.000 0.043 0.000 0.814 364 A HN 1.088 nan 8.150 nan 0.000 0.444 365 A N -0.446 122.390 122.820 0.025 0.000 1.933 365 A HA -0.189 4.125 4.320 -0.010 0.000 0.218 365 A C 2.139 179.741 177.584 0.029 0.000 1.175 365 A CA 2.128 54.172 52.037 0.012 0.000 0.628 365 A CB -0.524 18.464 19.000 -0.020 0.000 0.814 365 A HN 0.630 nan 8.150 nan 0.000 0.444 366 Q N -0.042 119.777 119.800 0.033 0.000 2.061 366 Q HA -0.152 4.182 4.340 -0.010 0.000 0.204 366 Q C 1.870 177.910 176.000 0.067 0.000 0.984 366 Q CA 2.924 58.752 55.803 0.042 0.000 0.846 366 Q CB -1.095 27.667 28.738 0.040 0.000 0.902 366 Q HN 0.494 nan 8.270 nan 0.000 0.421 367 T N 0.982 115.576 114.554 0.065 0.000 2.777 367 T HA -0.072 4.272 4.350 -0.010 0.000 0.266 367 T C 1.568 176.311 174.700 0.070 0.000 1.040 367 T CA 1.131 63.266 62.100 0.059 0.000 1.141 367 T CB -0.376 68.523 68.868 0.050 0.000 0.868 367 T HN 0.330 nan 8.240 nan 0.000 0.444 368 N N 1.525 120.281 118.700 0.093 0.000 2.043 368 N HA -0.047 4.687 4.740 -0.010 0.000 0.193 368 N C 2.146 177.744 175.510 0.147 0.000 1.037 368 N CA 1.581 54.712 53.050 0.134 0.000 0.851 368 N CB -0.697 37.913 38.487 0.205 0.000 1.027 368 N HN 0.419 nan 8.380 nan 0.000 0.422 369 A N 0.524 123.433 122.820 0.148 0.000 1.902 369 A HA 0.008 4.322 4.320 -0.010 0.000 0.217 369 A C 2.286 180.026 177.584 0.259 0.000 1.181 369 A CA 2.093 54.255 52.037 0.209 0.000 0.623 369 A CB -0.750 18.344 19.000 0.156 0.000 0.818 369 A HN 0.359 nan 8.150 nan 0.000 0.443 370 A N -1.348 121.588 122.820 0.193 0.000 1.930 370 A HA 0.430 4.745 4.320 -0.010 0.000 0.215 370 A C 2.081 179.727 177.584 0.102 0.000 1.176 370 A CA 1.780 53.926 52.037 0.181 0.000 0.632 370 A CB -0.355 18.730 19.000 0.141 0.000 0.819 370 A HN 1.168 nan 8.150 nan 0.000 0.445 371 A N -1.725 121.134 122.820 0.065 0.000 2.427 371 A HA 0.555 4.869 4.320 -0.010 0.000 0.225 371 A C 0.113 177.706 177.584 0.014 0.000 1.257 371 A CA 0.233 52.278 52.037 0.013 0.000 0.985 371 A CB 0.626 19.599 19.000 -0.046 0.000 1.136 371 A HN 0.282 nan 8.150 nan 0.000 0.538 372 V N 0.634 120.570 119.914 0.037 0.000 2.680 372 V HA 0.442 4.556 4.120 -0.010 0.000 0.309 372 V C -0.627 175.462 176.094 -0.008 0.000 1.052 372 V CA -0.704 61.605 62.300 0.016 0.000 0.908 372 V CB 1.872 33.709 31.823 0.023 0.000 1.001 372 V HN 0.293 nan 8.190 nan 0.000 0.431 373 K N 2.718 123.090 120.400 -0.045 0.000 2.463 373 K HA 0.683 4.998 4.320 -0.010 0.000 0.255 373 K C -1.506 175.001 176.600 -0.154 0.000 0.942 373 K CA -0.562 55.672 56.287 -0.089 0.000 0.814 373 K CB 2.364 34.836 32.500 -0.046 0.000 1.122 373 K HN 0.465 nan 8.250 nan 0.000 0.425 374 V N 2.723 122.456 119.914 -0.302 0.000 2.398 374 V HA 0.287 4.401 4.120 -0.010 0.000 0.286 374 V C -0.262 175.700 176.094 -0.220 0.000 1.026 374 V CA -0.641 61.461 62.300 -0.330 0.000 0.868 374 V CB 1.380 32.805 31.823 -0.663 0.000 0.982 374 V HN 0.741 nan 8.190 nan 0.000 0.443 375 E N 3.430 123.554 120.200 -0.126 0.000 2.191 375 E HA 0.436 4.780 4.350 -0.010 0.000 0.263 375 E C -1.437 175.132 176.600 -0.050 0.000 0.881 375 E CA -0.524 55.827 56.400 -0.080 0.000 0.757 375 E CB 1.369 31.038 29.700 -0.052 0.000 1.147 375 E HN 0.763 nan 8.360 nan 0.000 0.414 376 c N 6.191 124.762 118.600 -0.048 0.000 2.265 376 c HA 0.491 5.055 4.570 -0.010 0.000 0.332 376 c C 0.306 174.440 174.090 0.074 0.000 1.248 376 c CA -0.675 55.656 56.329 0.004 0.000 1.727 376 c CB -1.102 41.333 42.510 -0.125 0.000 2.348 376 c HN 0.656 nan 8.230 nan 0.000 0.519 377 L N 1.725 123.015 121.223 0.110 0.000 2.391 377 L HA 0.441 4.775 4.340 -0.010 0.000 0.266 377 L C 1.635 178.565 176.870 0.100 0.000 1.035 377 L CA -0.697 54.196 54.840 0.087 0.000 0.877 377 L CB 0.280 42.352 42.059 0.021 0.000 1.504 377 L HN 0.603 nan 8.230 nan 0.000 0.503 378 E N 0.516 120.722 120.200 0.011 0.000 2.012 378 E HA -0.257 4.087 4.350 -0.010 0.000 0.211 378 E C 1.225 177.697 176.600 -0.214 0.000 1.029 378 E CA 2.030 58.380 56.400 -0.082 0.000 0.867 378 E CB -0.123 29.533 29.700 -0.074 0.000 0.790 378 E HN 0.676 nan 8.360 nan 0.000 0.482 379 A N 0.112 122.834 122.820 -0.162 0.000 2.465 379 A HA 0.148 4.462 4.320 -0.010 0.000 0.255 379 A C 0.281 177.785 177.584 -0.134 0.000 1.274 379 A CA -0.162 51.756 52.037 -0.199 0.000 0.920 379 A CB 0.401 19.312 19.000 -0.148 0.000 1.033 379 A HN 0.154 nan 8.150 nan 0.000 0.516 380 E N -0.601 119.552 120.200 -0.077 0.000 2.336 380 E HA 0.615 4.959 4.350 -0.010 0.000 0.267 380 E C -2.029 174.571 176.600 0.001 0.000 0.906 380 E CA -0.766 55.613 56.400 -0.034 0.000 0.781 380 E CB 1.944 31.629 29.700 -0.025 0.000 1.261 380 E HN 0.203 nan 8.360 nan 0.000 0.436 381 L N 2.319 123.543 121.223 0.003 0.000 2.431 381 L HA 0.490 4.824 4.340 -0.010 0.000 0.266 381 L C -1.897 174.979 176.870 0.011 0.000 0.978 381 L CA -0.655 54.191 54.840 0.010 0.000 0.822 381 L CB 1.942 44.005 42.059 0.006 0.000 1.310 381 L HN 0.279 nan 8.230 nan 0.000 0.409 382 V N 5.216 125.131 119.914 0.002 0.000 2.444 382 V HA 0.619 4.733 4.120 -0.010 0.000 0.294 382 V C -0.613 175.485 176.094 0.008 0.000 1.022 382 V CA -0.675 61.635 62.300 0.016 0.000 0.850 382 V CB 1.731 33.555 31.823 0.001 0.000 0.992 382 V HN 0.535 nan 8.190 nan 0.000 0.426 383 V N 3.617 123.571 119.914 0.068 0.000 2.378 383 V HA 0.468 4.583 4.120 -0.010 0.000 0.288 383 V C 0.162 176.344 176.094 0.147 0.000 1.016 383 V CA -0.293 62.044 62.300 0.061 0.000 0.840 383 V CB 1.884 33.716 31.823 0.015 0.000 0.994 383 V HN 0.920 nan 8.190 nan 0.000 0.431 384 T N 4.720 119.312 114.554 0.064 0.000 2.756 384 T HA 0.567 4.911 4.350 -0.010 0.000 0.290 384 T C -0.248 174.486 174.700 0.057 0.000 0.985 384 T CA -0.362 61.775 62.100 0.061 0.000 0.955 384 T CB 1.382 70.257 68.868 0.012 0.000 0.930 384 T HN 0.364 nan 8.240 nan 0.000 0.451 385 V N 3.041 123.008 119.914 0.087 0.000 2.417 385 V HA 0.357 4.472 4.120 -0.010 0.000 0.291 385 V C 0.506 176.607 176.094 0.011 0.000 1.024 385 V CA -0.968 61.366 62.300 0.057 0.000 0.861 385 V CB 1.733 33.625 31.823 0.115 0.000 0.985 385 V HN 0.927 nan 8.190 nan 0.000 0.436 386 S N 4.252 119.941 115.700 -0.019 0.000 2.525 386 S HA 0.131 4.596 4.470 -0.010 0.000 0.285 386 S C 1.335 175.891 174.600 -0.072 0.000 1.283 386 S CA -0.283 57.894 58.200 -0.038 0.000 1.072 386 S CB 0.440 63.617 63.200 -0.038 0.000 0.867 386 S HN 0.694 nan 8.310 nan 0.000 0.492 387 R N 1.756 122.223 120.500 -0.055 0.000 2.115 387 R HA -0.057 4.278 4.340 -0.010 0.000 0.226 387 R C 0.399 176.646 176.300 -0.088 0.000 1.100 387 R CA 0.805 56.866 56.100 -0.065 0.000 0.980 387 R CB -0.088 30.196 30.300 -0.027 0.000 0.875 387 R HN 0.527 nan 8.270 nan 0.000 0.445 388 D N 1.104 121.467 120.400 -0.062 0.000 2.671 388 D HA -0.021 4.614 4.640 -0.010 0.000 0.228 388 D C 0.857 177.082 176.300 -0.124 0.000 1.102 388 D CA -0.087 53.885 54.000 -0.047 0.000 1.044 388 D CB 0.284 41.082 40.800 -0.003 0.000 1.113 388 D HN -0.060 nan 8.370 nan 0.000 0.480 389 L N 1.559 122.592 121.223 -0.317 0.000 2.093 389 L HA -0.006 4.328 4.340 -0.010 0.000 0.208 389 L C 1.073 177.610 176.870 -0.556 0.000 1.085 389 L CA 1.748 56.245 54.840 -0.572 0.000 0.755 389 L CB -0.318 41.115 42.059 -1.043 0.000 0.904 389 L HN 0.296 nan 8.230 nan 0.000 0.435 390 F N -1.193 118.752 119.950 -0.009 0.000 2.678 390 F HA 0.431 4.952 4.527 -0.010 0.000 0.291 390 F C 1.949 177.767 175.800 0.030 0.000 1.123 390 F CA 0.438 58.447 58.000 0.016 0.000 1.395 390 F CB -0.341 38.668 39.000 0.016 0.000 1.121 390 F HN 0.078 nan 8.300 nan 0.000 0.592 391 G N -0.259 108.638 108.800 0.163 0.000 2.179 391 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.220 391 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.220 391 G C 1.087 176.058 174.900 0.119 0.000 0.990 391 G CA 0.537 45.709 45.100 0.120 0.000 0.646 391 G HN 0.241 nan 8.290 nan 0.000 0.517 392 T N 0.103 114.752 114.554 0.158 0.000 2.915 392 T HA 0.309 4.653 4.350 -0.010 0.000 0.269 392 T C 2.460 177.212 174.700 0.086 0.000 1.071 392 T CA 2.358 64.528 62.100 0.117 0.000 1.132 392 T CB -0.263 68.682 68.868 0.128 0.000 0.878 392 T HN 2.064 nan 8.240 nan 0.000 0.479 393 G N 1.252 110.104 108.800 0.086 0.000 2.213 393 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.236 393 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.236 393 G C 0.166 175.105 174.900 0.065 0.000 0.991 393 G CA 0.087 45.223 45.100 0.061 0.000 0.629 393 G HN 0.583 nan 8.290 nan 0.000 0.517 394 K N 1.445 121.901 120.400 0.093 0.000 2.284 394 K HA 0.566 4.880 4.320 -0.010 0.000 0.287 394 K C 0.561 177.226 176.600 0.107 0.000 1.081 394 K CA -0.617 55.730 56.287 0.100 0.000 0.910 394 K CB 0.024 32.594 32.500 0.117 0.000 1.088 394 K HN 0.265 nan 8.250 nan 0.000 0.478 395 L N 5.595 126.861 121.223 0.071 0.000 2.331 395 L HA 0.181 4.516 4.340 -0.010 0.000 0.278 395 L C 0.539 177.447 176.870 0.063 0.000 1.106 395 L CA -0.956 53.912 54.840 0.046 0.000 0.824 395 L CB 0.977 43.054 42.059 0.030 0.000 1.142 395 L HN 0.437 nan 8.230 nan 0.000 0.443 396 V N 1.273 121.203 119.914 0.026 0.000 2.924 396 V HA 0.190 4.304 4.120 -0.010 0.000 0.305 396 V C 0.062 176.214 176.094 0.097 0.000 1.073 396 V CA -0.653 61.689 62.300 0.070 0.000 1.098 396 V CB 0.737 32.496 31.823 -0.105 0.000 1.000 396 V HN 0.822 nan 8.190 nan 0.000 0.484 397 Q N 4.205 124.100 119.800 0.158 0.000 2.230 397 Q HA 0.373 4.707 4.340 -0.010 0.000 0.253 397 Q C -1.638 174.435 176.000 0.122 0.000 0.919 397 Q CA -1.846 54.023 55.803 0.111 0.000 0.908 397 Q CB 1.865 30.663 28.738 0.101 0.000 1.245 397 Q HN 0.632 nan 8.270 nan 0.000 0.437 398 P HA -0.177 nan 4.420 nan 0.000 0.218 398 P C 1.020 178.377 177.300 0.095 0.000 1.148 398 P CA 1.344 64.477 63.100 0.056 0.000 0.822 398 P CB 0.128 31.811 31.700 -0.028 0.000 0.784 399 G N 0.308 109.154 108.800 0.076 0.000 2.470 399 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.220 399 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.220 399 G C 1.072 176.026 174.900 0.090 0.000 1.121 399 G CA 0.591 45.736 45.100 0.075 0.000 0.766 399 G HN 0.205 nan 8.290 nan 0.000 0.553 400 D N -0.146 120.321 120.400 0.112 0.000 2.349 400 D HA 0.105 4.739 4.640 -0.010 0.000 0.215 400 D C 0.878 177.257 176.300 0.132 0.000 1.016 400 D CA 0.121 54.162 54.000 0.068 0.000 0.870 400 D CB 0.437 41.251 40.800 0.023 0.000 0.917 400 D HN 0.240 nan 8.370 nan 0.000 0.524 401 L N 0.493 121.863 121.223 0.244 0.000 2.289 401 L HA 0.348 4.682 4.340 -0.010 0.000 0.285 401 L C 0.044 177.070 176.870 0.261 0.000 1.049 401 L CA -0.018 55.003 54.840 0.302 0.000 0.804 401 L CB 1.841 44.171 42.059 0.452 0.000 1.195 401 L HN -0.307 nan 8.230 nan 0.000 0.428 402 T N 3.734 118.352 114.554 0.107 0.000 2.921 402 T HA 0.440 4.784 4.350 -0.010 0.000 0.297 402 T C -0.984 173.592 174.700 -0.207 0.000 1.013 402 T CA -0.425 61.687 62.100 0.019 0.000 0.990 402 T CB 1.936 70.839 68.868 0.058 0.000 1.023 402 T HN 0.197 nan 8.240 nan 0.000 0.447 403 L N 3.739 124.752 121.223 -0.350 0.000 2.282 403 L HA 0.720 5.054 4.340 -0.010 0.000 0.288 403 L C 0.844 177.438 176.870 -0.460 0.000 1.033 403 L CA 1.069 55.608 54.840 -0.501 0.000 0.807 403 L CB 0.141 41.833 42.059 -0.612 0.000 1.209 403 L HN 0.983 nan 8.230 nan 0.000 0.423 404 G N 3.427 111.729 108.800 -0.830 0.000 2.598 404 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.269 404 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.269 404 G C -0.053 174.482 174.900 -0.609 0.000 1.289 404 G CA 0.076 44.555 45.100 -1.036 0.000 0.926 404 G HN 1.251 nan 8.290 nan 0.000 0.567 405 S N -1.120 114.435 115.700 -0.242 0.000 2.666 405 S HA 0.590 5.054 4.470 -0.010 0.000 0.279 405 S C 1.202 175.798 174.600 -0.008 0.000 1.149 405 S CA 0.803 59.011 58.200 0.013 0.000 1.020 405 S CB 1.446 64.698 63.200 0.086 0.000 1.127 405 S HN 0.770 nan 8.310 nan 0.000 0.537 406 E N 0.648 120.866 120.200 0.029 0.000 2.153 406 E HA 0.076 4.420 4.350 -0.010 0.000 0.194 406 E C 2.016 178.622 176.600 0.010 0.000 0.988 406 E CA 1.397 57.810 56.400 0.022 0.000 0.811 406 E CB -0.964 28.755 29.700 0.031 0.000 0.746 406 E HN 0.800 nan 8.360 nan 0.000 0.466 407 G N -0.061 108.741 108.800 0.003 0.000 2.471 407 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.219 407 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.219 407 G C 0.522 175.417 174.900 -0.009 0.000 1.125 407 G CA 0.386 45.486 45.100 -0.001 0.000 0.775 407 G HN 0.398 nan 8.290 nan 0.000 0.548 408 c N 1.668 120.249 118.600 -0.030 0.000 2.619 408 c HA 0.505 5.069 4.570 -0.010 0.000 0.389 408 c C 0.355 174.440 174.090 -0.009 0.000 1.314 408 c CA -0.539 55.766 56.329 -0.040 0.000 1.678 408 c CB -1.086 41.363 42.510 -0.101 0.000 2.398 408 c HN 0.493 nan 8.230 nan 0.000 0.582 409 Q N 6.872 126.679 119.800 0.012 0.000 2.965 409 Q HA 0.306 4.640 4.340 -0.010 0.000 0.288 409 Q C -2.108 173.918 176.000 0.043 0.000 0.974 409 Q CA -1.115 54.706 55.803 0.030 0.000 0.849 409 Q CB 1.184 29.936 28.738 0.024 0.000 1.280 409 Q HN 0.696 nan 8.270 nan 0.000 0.441 410 P HA 0.115 nan 4.420 nan 0.000 0.276 410 P C -0.557 176.783 177.300 0.068 0.000 1.252 410 P CA -0.560 62.597 63.100 0.096 0.000 0.802 410 P CB 1.041 32.863 31.700 0.204 0.000 1.035 411 R N 0.781 121.301 120.500 0.033 0.000 2.389 411 R HA 0.332 4.666 4.340 -0.010 0.000 0.295 411 R C -0.979 175.276 176.300 -0.075 0.000 1.075 411 R CA -0.315 55.776 56.100 -0.015 0.000 1.005 411 R CB 0.250 30.538 30.300 -0.021 0.000 0.987 411 R HN 0.275 nan 8.270 nan 0.000 0.452 412 V N 3.591 123.421 119.914 -0.139 0.000 2.378 412 V HA 0.281 4.395 4.120 -0.010 0.000 0.288 412 V C -0.477 175.479 176.094 -0.230 0.000 1.016 412 V CA -0.586 61.526 62.300 -0.313 0.000 0.840 412 V CB 1.805 33.407 31.823 -0.368 0.000 0.994 412 V HN 0.784 nan 8.190 nan 0.000 0.431 413 S N 3.607 119.161 115.700 -0.244 0.000 2.503 413 S HA 0.815 5.279 4.470 -0.010 0.000 0.301 413 S C -0.513 173.989 174.600 -0.163 0.000 1.087 413 S CA -0.712 57.394 58.200 -0.157 0.000 1.042 413 S CB 2.128 65.261 63.200 -0.113 0.000 1.043 413 S HN 0.465 nan 8.310 nan 0.000 0.489 414 V N 2.549 122.396 119.914 -0.111 0.000 2.588 414 V HA 0.521 4.635 4.120 -0.010 0.000 0.304 414 V C -0.851 175.208 176.094 -0.059 0.000 1.042 414 V CA -0.864 61.382 62.300 -0.089 0.000 0.877 414 V CB 1.898 33.676 31.823 -0.075 0.000 0.996 414 V HN 0.772 nan 8.190 nan 0.000 0.425 415 D N 1.328 121.699 120.400 -0.049 0.000 2.506 415 D HA 0.367 5.002 4.640 -0.010 0.000 0.254 415 D C 1.422 177.707 176.300 -0.025 0.000 1.089 415 D CA 0.070 54.050 54.000 -0.034 0.000 1.050 415 D CB 1.559 42.341 40.800 -0.031 0.000 1.221 415 D HN 0.653 nan 8.370 nan 0.000 0.589 416 T N -2.253 112.291 114.554 -0.018 0.000 2.759 416 T HA -0.195 4.149 4.350 -0.010 0.000 0.269 416 T C 0.854 175.548 174.700 -0.010 0.000 1.042 416 T CA 1.600 63.693 62.100 -0.011 0.000 1.140 416 T CB -0.127 68.736 68.868 -0.008 0.000 0.864 416 T HN 0.454 nan 8.240 nan 0.000 0.455 417 D N 0.976 121.368 120.400 -0.013 0.000 2.454 417 D HA 0.169 4.803 4.640 -0.010 0.000 0.214 417 D C 0.693 176.983 176.300 -0.018 0.000 1.088 417 D CA 0.061 54.054 54.000 -0.013 0.000 0.855 417 D CB -0.044 40.750 40.800 -0.010 0.000 1.025 417 D HN 0.587 nan 8.370 nan 0.000 0.502 418 V N -2.105 117.796 119.914 -0.022 0.000 3.007 418 V HA 0.753 4.867 4.120 -0.010 0.000 0.311 418 V C -0.670 175.401 176.094 -0.039 0.000 1.120 418 V CA -1.098 61.188 62.300 -0.023 0.000 0.980 418 V CB 2.367 34.178 31.823 -0.020 0.000 1.033 418 V HN -0.159 nan 8.190 nan 0.000 0.429 419 V N 3.152 123.045 119.914 -0.035 0.000 2.459 419 V HA 0.635 4.749 4.120 -0.010 0.000 0.295 419 V C 0.023 176.051 176.094 -0.110 0.000 1.029 419 V CA -0.543 61.695 62.300 -0.104 0.000 0.874 419 V CB 1.610 33.372 31.823 -0.101 0.000 0.985 419 V HN 1.034 nan 8.190 nan 0.000 0.438 420 R N 3.691 124.062 120.500 -0.215 0.000 2.437 420 R HA 0.566 4.901 4.340 -0.010 0.000 0.310 420 R C -1.763 174.370 176.300 -0.278 0.000 0.955 420 R CA -0.495 55.527 56.100 -0.130 0.000 0.851 420 R CB 1.049 31.301 30.300 -0.081 0.000 1.161 420 R HN 0.537 nan 8.270 nan 0.000 0.446 421 F N 2.929 122.861 119.950 -0.029 0.000 2.404 421 F HA 0.353 4.875 4.527 -0.009 0.000 0.354 421 F C -0.069 175.711 175.800 -0.034 0.000 1.122 421 F CA -0.702 57.280 58.000 -0.030 0.000 1.080 421 F CB 1.649 40.629 39.000 -0.034 0.000 1.131 421 F HN 0.466 nan 8.300 nan 0.000 0.471 422 N N 2.693 121.451 118.700 0.097 0.000 2.546 422 N HA 0.616 5.350 4.740 -0.010 0.000 0.238 422 N C -0.977 174.569 175.510 0.059 0.000 0.984 422 N CA -0.310 52.773 53.050 0.054 0.000 0.935 422 N CB 1.294 39.786 38.487 0.010 0.000 1.122 422 N HN 0.635 nan 8.380 nan 0.000 0.510 423 A N 1.755 124.606 122.820 0.052 0.000 2.350 423 A HA 0.491 4.805 4.320 -0.010 0.000 0.324 423 A C -0.662 176.926 177.584 0.007 0.000 1.118 423 A CA -0.826 51.232 52.037 0.034 0.000 0.783 423 A CB 0.934 19.948 19.000 0.023 0.000 1.236 423 A HN 0.374 nan 8.150 nan 0.000 0.457 424 Q N 1.828 121.631 119.800 0.005 0.000 2.295 424 Q HA 0.156 4.490 4.340 -0.010 0.000 0.259 424 Q C 0.721 176.718 176.000 -0.006 0.000 0.976 424 Q CA -0.424 55.378 55.803 -0.002 0.000 0.923 424 Q CB 1.306 30.054 28.738 0.015 0.000 1.185 424 Q HN 0.739 nan 8.270 nan 0.000 0.410 425 L N 3.045 124.244 121.223 -0.040 0.000 2.079 425 L HA -0.227 4.107 4.340 -0.010 0.000 0.210 425 L C 2.098 178.958 176.870 -0.018 0.000 1.081 425 L CA 2.062 56.857 54.840 -0.075 0.000 0.752 425 L CB -0.661 41.254 42.059 -0.239 0.000 0.896 425 L HN 0.808 nan 8.230 nan 0.000 0.433 426 H N -0.293 118.734 119.070 -0.072 0.000 2.357 426 H HA -0.174 4.376 4.556 -0.010 0.000 0.301 426 H C 2.101 177.434 175.328 0.009 0.000 1.082 426 H CA 2.022 58.061 56.048 -0.014 0.000 1.342 426 H CB 0.122 29.870 29.762 -0.024 0.000 1.389 426 H HN 0.630 nan 8.280 nan 0.000 0.511 427 E N -1.403 118.796 120.200 -0.001 0.000 2.318 427 E HA -0.017 4.327 4.350 -0.010 0.000 0.193 427 E C 1.288 177.846 176.600 -0.070 0.000 0.998 427 E CA 0.903 57.273 56.400 -0.050 0.000 0.859 427 E CB -0.199 29.524 29.700 0.038 0.000 0.812 427 E HN 0.393 nan 8.360 nan 0.000 0.492 428 c N 0.894 119.460 118.600 -0.057 0.000 2.926 428 c HA 0.288 4.852 4.570 -0.010 0.000 0.272 428 c C 0.731 174.780 174.090 -0.069 0.000 1.249 428 c CA -0.435 55.847 56.329 -0.078 0.000 1.691 428 c CB -0.509 41.956 42.510 -0.075 0.000 1.983 428 c HN 0.223 nan 8.230 nan 0.000 0.615 429 S N 1.856 117.543 115.700 -0.021 0.000 2.414 429 S HA 0.073 4.537 4.470 -0.010 0.000 0.290 429 S C 1.177 175.788 174.600 0.017 0.000 1.160 429 S CA -0.038 58.191 58.200 0.047 0.000 1.069 429 S CB 0.755 64.055 63.200 0.168 0.000 1.012 429 S HN 0.577 nan 8.310 nan 0.000 0.510 430 S N 3.022 118.741 115.700 0.031 0.000 2.406 430 S HA 0.003 4.467 4.470 -0.010 0.000 0.228 430 S C 0.937 175.579 174.600 0.070 0.000 1.020 430 S CA 0.729 58.974 58.200 0.075 0.000 0.965 430 S CB 0.063 63.379 63.200 0.194 0.000 0.798 430 S HN 0.735 nan 8.310 nan 0.000 0.488 431 R N 0.643 121.183 120.500 0.066 0.000 2.584 431 R HA 0.498 4.832 4.340 -0.010 0.000 0.276 431 R C -1.713 174.591 176.300 0.006 0.000 1.046 431 R CA -0.561 55.562 56.100 0.037 0.000 0.906 431 R CB 1.618 31.947 30.300 0.048 0.000 1.215 431 R HN 0.078 nan 8.270 nan 0.000 0.449 432 V N 1.418 121.304 119.914 -0.047 0.000 2.735 432 V HA 0.721 4.835 4.120 -0.010 0.000 0.310 432 V C -1.121 174.894 176.094 -0.133 0.000 1.061 432 V CA -0.528 61.679 62.300 -0.155 0.000 0.913 432 V CB 1.642 33.334 31.823 -0.219 0.000 1.005 432 V HN 0.998 nan 8.190 nan 0.000 0.428 433 Q N 4.099 123.800 119.800 -0.165 0.000 2.575 433 Q HA 0.658 4.992 4.340 -0.010 0.000 0.290 433 Q C -1.952 173.985 176.000 -0.106 0.000 0.963 433 Q CA -1.118 54.623 55.803 -0.104 0.000 0.783 433 Q CB 2.685 31.387 28.738 -0.060 0.000 1.467 433 Q HN 0.754 nan 8.270 nan 0.000 0.402 434 M N 2.183 121.744 119.600 -0.066 0.000 2.311 434 M HA 0.392 4.866 4.480 -0.010 0.000 0.325 434 M C -0.238 176.046 176.300 -0.026 0.000 1.061 434 M CA -0.711 54.563 55.300 -0.044 0.000 0.957 434 M CB 2.198 34.778 32.600 -0.033 0.000 1.646 434 M HN 0.953 nan 8.290 nan 0.000 0.434 435 T N -1.454 113.091 114.554 -0.015 0.000 2.884 435 T HA 0.351 4.695 4.350 -0.010 0.000 0.277 435 T C 0.957 175.657 174.700 -0.000 0.000 0.976 435 T CA -0.738 61.358 62.100 -0.007 0.000 0.956 435 T CB 1.595 70.462 68.868 -0.003 0.000 1.113 435 T HN 0.794 nan 8.240 nan 0.000 0.554 436 K N -0.199 120.202 120.400 0.002 0.000 2.103 436 K HA -0.154 4.160 4.320 -0.010 0.000 0.207 436 K C 0.958 177.568 176.600 0.016 0.000 1.048 436 K CA 1.935 58.227 56.287 0.008 0.000 0.930 436 K CB -0.205 32.300 32.500 0.009 0.000 0.716 436 K HN 0.571 nan 8.250 nan 0.000 0.444 437 D N -0.957 119.455 120.400 0.019 0.000 2.392 437 D HA 0.183 4.817 4.640 -0.010 0.000 0.206 437 D C -0.502 175.819 176.300 0.034 0.000 1.046 437 D CA 0.367 54.383 54.000 0.027 0.000 0.865 437 D CB 1.055 41.872 40.800 0.028 0.000 0.969 437 D HN 0.270 nan 8.370 nan 0.000 0.509 438 A N 0.011 122.851 122.820 0.033 0.000 2.556 438 A HA 0.689 5.003 4.320 -0.010 0.000 0.294 438 A C -1.372 176.241 177.584 0.048 0.000 1.091 438 A CA -0.631 51.438 52.037 0.053 0.000 0.704 438 A CB 1.147 20.174 19.000 0.045 0.000 1.300 438 A HN 0.038 nan 8.150 nan 0.000 0.406 439 L N 1.510 122.791 121.223 0.097 0.000 2.282 439 L HA 0.566 4.900 4.340 -0.010 0.000 0.288 439 L C -0.897 176.008 176.870 0.058 0.000 1.033 439 L CA -0.891 53.970 54.840 0.035 0.000 0.807 439 L CB 1.506 43.616 42.059 0.084 0.000 1.209 439 L HN 0.424 nan 8.230 nan 0.000 0.423 440 V N 3.173 123.022 119.914 -0.107 0.000 2.384 440 V HA 0.370 4.484 4.120 -0.010 0.000 0.287 440 V C -0.860 175.131 176.094 -0.173 0.000 1.020 440 V CA -0.676 61.608 62.300 -0.026 0.000 0.850 440 V CB 1.199 33.017 31.823 -0.009 0.000 0.987 440 V HN 0.392 nan 8.190 nan 0.000 0.436 441 Y N 1.909 122.286 120.300 0.129 0.000 2.331 441 Y HA 0.666 5.212 4.550 -0.007 0.000 0.338 441 Y C 0.623 176.575 175.900 0.086 0.000 0.992 441 Y CA -0.412 57.753 58.100 0.108 0.000 1.121 441 Y CB 2.054 40.603 38.460 0.148 0.000 1.184 441 Y HN 0.591 nan 8.280 nan 0.000 0.469 442 S N 1.591 117.397 115.700 0.178 0.000 2.526 442 S HA 0.773 5.237 4.470 -0.010 0.000 0.293 442 S C -0.400 174.269 174.600 0.115 0.000 1.092 442 S CA -0.709 57.572 58.200 0.135 0.000 0.980 442 S CB 2.360 65.620 63.200 0.101 0.000 1.048 442 S HN 0.693 nan 8.310 nan 0.000 0.483 443 T N 1.184 115.797 114.554 0.098 0.000 2.626 443 T HA 0.791 5.135 4.350 -0.010 0.000 0.299 443 T C -2.053 172.718 174.700 0.118 0.000 1.181 443 T CA -0.676 61.450 62.100 0.043 0.000 1.053 443 T CB 0.534 69.307 68.868 -0.158 0.000 1.566 443 T HN 0.516 nan 8.240 nan 0.000 0.486 444 F N 0.833 120.776 119.950 -0.011 0.000 2.588 444 F HA 0.873 5.394 4.527 -0.010 0.000 0.310 444 F C -1.449 174.313 175.800 -0.064 0.000 1.082 444 F CA -1.443 56.547 58.000 -0.018 0.000 0.929 444 F CB 1.002 39.998 39.000 -0.007 0.000 1.254 444 F HN 0.444 nan 8.300 nan 0.000 0.455 445 L N 3.899 125.169 121.223 0.077 0.000 2.296 445 L HA 0.750 5.085 4.340 -0.010 0.000 0.286 445 L C -1.583 175.357 176.870 0.118 0.000 1.023 445 L CA -0.761 54.056 54.840 -0.039 0.000 0.812 445 L CB 1.447 43.441 42.059 -0.109 0.000 1.223 445 L HN 0.815 nan 8.230 nan 0.000 0.421 446 L N 5.179 126.474 121.223 0.121 0.000 2.362 446 L HA 0.471 4.805 4.340 -0.010 0.000 0.275 446 L C -1.139 175.833 176.870 0.170 0.000 0.998 446 L CA -0.188 54.755 54.840 0.172 0.000 0.820 446 L CB 1.281 43.470 42.059 0.215 0.000 1.270 446 L HN 0.705 nan 8.230 nan 0.000 0.415 447 H N 4.061 123.186 119.070 0.093 0.000 2.541 447 H HA 0.397 4.947 4.556 -0.010 0.000 0.316 447 H C -1.523 173.880 175.328 0.125 0.000 1.043 447 H CA -0.397 55.717 56.048 0.109 0.000 1.232 447 H CB 1.323 31.151 29.762 0.110 0.000 1.406 447 H HN 0.639 nan 8.280 nan 0.000 0.469 448 D N 7.548 127.763 120.400 -0.309 0.000 2.323 448 D HA 0.144 4.779 4.640 -0.010 0.000 0.242 448 D C -2.195 173.949 176.300 -0.260 0.000 1.347 448 D CA -1.730 52.137 54.000 -0.223 0.000 0.988 448 D CB 1.795 42.562 40.800 -0.055 0.000 1.314 448 D HN 0.360 nan 8.370 nan 0.000 0.564 449 P HA 0.045 nan 4.420 nan 0.000 0.258 449 P C 0.068 177.336 177.300 -0.053 0.000 1.403 449 P CA -0.117 62.894 63.100 -0.149 0.000 0.826 449 P CB -0.331 31.329 31.700 -0.067 0.000 1.414 450 R N 0.895 121.367 120.500 -0.047 0.000 2.531 450 R HA 0.522 4.856 4.340 -0.010 0.000 0.273 450 R C -1.962 174.333 176.300 -0.008 0.000 1.070 450 R CA -1.576 54.513 56.100 -0.018 0.000 1.112 450 R CB -0.753 29.539 30.300 -0.014 0.000 1.049 450 R HN -0.043 nan 8.270 nan 0.000 0.508 451 P HA 0.135 nan 4.420 nan 0.000 0.274 451 P C -0.795 176.507 177.300 0.003 0.000 1.256 451 P CA -0.635 62.466 63.100 0.001 0.000 0.795 451 P CB 1.023 32.725 31.700 0.004 0.000 1.038 452 V N -3.014 116.902 119.914 0.004 0.000 2.789 452 V HA 0.411 4.525 4.120 -0.010 0.000 0.311 452 V C 0.718 176.816 176.094 0.006 0.000 1.073 452 V CA -0.480 61.824 62.300 0.006 0.000 0.921 452 V CB 1.456 33.282 31.823 0.005 0.000 1.009 452 V HN 0.480 nan 8.190 nan 0.000 0.426 453 S N 2.506 118.211 115.700 0.009 0.000 2.489 453 S HA 0.341 4.805 4.470 -0.010 0.000 0.228 453 S C 0.870 175.474 174.600 0.006 0.000 0.995 453 S CA 0.766 58.971 58.200 0.008 0.000 0.934 453 S CB 0.057 63.262 63.200 0.009 0.000 0.771 453 S HN 1.360 nan 8.310 nan 0.000 0.522 454 G N 0.343 109.146 108.800 0.005 0.000 3.013 454 G HA2 0.631 4.586 3.960 -0.010 0.000 0.278 454 G HA3 0.631 4.586 3.960 -0.010 0.000 0.278 454 G C -0.825 174.076 174.900 0.001 0.000 1.353 454 G CA -0.880 44.222 45.100 0.003 0.000 1.043 454 G HN 0.096 nan 8.290 nan 0.000 0.523 455 L N 0.012 121.235 121.223 -0.000 0.000 2.483 455 L HA 0.315 4.649 4.340 -0.010 0.000 0.277 455 L C 0.907 177.774 176.870 -0.005 0.000 1.248 455 L CA 0.714 55.552 54.840 -0.003 0.000 0.825 455 L CB 1.099 43.156 42.059 -0.003 0.000 1.096 455 L HN 0.298 nan 8.230 nan 0.000 0.512 456 S N 2.167 117.863 115.700 -0.007 0.000 2.667 456 S HA 0.663 5.127 4.470 -0.010 0.000 0.304 456 S C -0.468 174.125 174.600 -0.012 0.000 1.135 456 S CA -0.565 57.628 58.200 -0.011 0.000 1.125 456 S CB 0.227 63.422 63.200 -0.008 0.000 0.996 456 S HN 0.446 nan 8.310 nan 0.000 0.474 457 I N 0.728 121.287 120.570 -0.017 0.000 3.206 457 I HA 0.686 4.850 4.170 -0.010 0.000 0.313 457 I C 0.545 176.649 176.117 -0.023 0.000 1.103 457 I CA -1.233 60.058 61.300 -0.016 0.000 0.985 457 I CB 0.881 38.874 38.000 -0.012 0.000 1.240 457 I HN 0.490 nan 8.210 nan 0.000 0.464 458 L N 1.061 122.274 121.223 -0.017 0.000 5.712 458 L HA -0.283 4.051 4.340 -0.010 0.000 0.053 458 L C 0.752 177.608 176.870 -0.023 0.000 2.787 458 L CA 2.533 57.362 54.840 -0.018 0.000 1.527 458 L CB -0.833 41.213 42.059 -0.022 0.000 2.908 458 L HN 1.065 nan 8.230 nan 0.000 0.994 459 R N -0.296 120.181 120.500 -0.039 0.000 2.726 459 R HA 0.345 4.679 4.340 -0.010 0.000 0.272 459 R C -0.572 175.694 176.300 -0.056 0.000 1.097 459 R CA 0.423 56.495 56.100 -0.047 0.000 1.198 459 R CB 0.746 30.997 30.300 -0.081 0.000 1.114 459 R HN 0.579 nan 8.270 nan 0.000 0.550 460 T N 0.693 115.225 114.554 -0.037 0.000 2.795 460 T HA 0.196 4.540 4.350 -0.010 0.000 0.282 460 T C 0.563 175.240 174.700 -0.039 0.000 0.980 460 T CA -0.745 61.344 62.100 -0.018 0.000 1.012 460 T CB 0.795 69.681 68.868 0.031 0.000 0.936 460 T HN 0.557 nan 8.240 nan 0.000 0.457 461 N N 3.057 121.734 118.700 -0.038 0.000 2.467 461 N HA 0.036 4.771 4.740 -0.010 0.000 0.184 461 N C 0.621 176.350 175.510 0.366 0.000 1.106 461 N CA 0.202 53.298 53.050 0.076 0.000 0.892 461 N CB 0.076 38.609 38.487 0.077 0.000 0.969 461 N HN 0.534 nan 8.380 nan 0.000 0.454 462 R N 1.270 121.889 120.500 0.198 0.000 2.242 462 R HA 0.255 4.590 4.340 -0.010 0.000 0.334 462 R C -1.077 175.355 176.300 0.220 0.000 1.071 462 R CA -0.003 56.204 56.100 0.178 0.000 0.922 462 R CB 0.327 30.676 30.300 0.082 0.000 1.023 462 R HN -0.237 nan 8.270 nan 0.000 0.458 463 V N 3.945 124.020 119.914 0.267 0.000 2.604 463 V HA 0.388 4.502 4.120 -0.010 0.000 0.305 463 V C -0.455 175.734 176.094 0.158 0.000 1.043 463 V CA -0.785 61.642 62.300 0.212 0.000 0.888 463 V CB 1.850 33.802 31.823 0.215 0.000 0.995 463 V HN 0.755 nan 8.190 nan 0.000 0.429 464 E N 2.706 122.975 120.200 0.115 0.000 2.275 464 E HA 0.724 5.068 4.350 -0.010 0.000 0.270 464 E C -1.688 174.971 176.600 0.098 0.000 0.882 464 E CA -0.550 55.915 56.400 0.107 0.000 0.758 464 E CB 2.460 32.197 29.700 0.061 0.000 1.195 464 E HN 0.661 nan 8.360 nan 0.000 0.419 465 V N 1.160 121.145 119.914 0.117 0.000 2.876 465 V HA 0.701 4.816 4.120 -0.010 0.000 0.312 465 V C -2.749 173.430 176.094 0.142 0.000 1.085 465 V CA -2.437 59.929 62.300 0.111 0.000 0.945 465 V CB 1.585 33.468 31.823 0.100 0.000 1.017 465 V HN 0.547 nan 8.190 nan 0.000 0.428 466 P HA 0.416 nan 4.420 nan 0.000 0.282 466 P C -1.002 176.425 177.300 0.212 0.000 1.262 466 P CA 0.023 63.216 63.100 0.155 0.000 0.773 466 P CB 0.999 32.756 31.700 0.095 0.000 0.879 467 I N 3.154 123.831 120.570 0.179 0.000 2.355 467 I HA 0.427 4.591 4.170 -0.010 0.000 0.288 467 I C 0.468 176.694 176.117 0.181 0.000 0.999 467 I CA -0.478 60.922 61.300 0.167 0.000 1.163 467 I CB 1.054 39.067 38.000 0.021 0.000 1.316 467 I HN 0.468 nan 8.210 nan 0.000 0.454 468 E N 5.140 125.505 120.200 0.276 0.000 2.308 468 E HA 0.550 4.894 4.350 -0.010 0.000 0.275 468 E C -1.887 174.843 176.600 0.216 0.000 0.890 468 E CA -0.393 56.147 56.400 0.233 0.000 0.754 468 E CB 2.217 32.035 29.700 0.197 0.000 1.207 468 E HN 0.622 nan 8.360 nan 0.000 0.426 469 c N 3.367 122.068 118.600 0.169 0.000 2.441 469 c HA 0.593 5.157 4.570 -0.010 0.000 0.318 469 c C -0.650 173.455 174.090 0.026 0.000 1.222 469 c CA -0.653 55.703 56.329 0.045 0.000 1.474 469 c CB 0.854 43.407 42.510 0.073 0.000 2.125 469 c HN 0.690 nan 8.230 nan 0.000 0.479 470 R N 2.153 122.527 120.500 -0.209 0.000 2.437 470 R HA 0.568 4.902 4.340 -0.010 0.000 0.310 470 R C -1.808 174.284 176.300 -0.347 0.000 0.955 470 R CA -0.409 55.617 56.100 -0.124 0.000 0.851 470 R CB 1.508 31.780 30.300 -0.046 0.000 1.161 470 R HN 0.660 nan 8.270 nan 0.000 0.446 471 Y N 2.324 122.706 120.300 0.136 0.000 2.364 471 Y HA 0.323 4.866 4.550 -0.011 0.000 0.340 471 Y C -2.034 173.908 175.900 0.069 0.000 0.975 471 Y CA -3.000 55.160 58.100 0.101 0.000 1.089 471 Y CB 1.609 40.153 38.460 0.140 0.000 1.192 471 Y HN 0.414 nan 8.280 nan 0.000 0.454 472 P HA 0.034 nan 4.420 nan 0.000 0.261 472 P C -0.491 176.869 177.300 0.100 0.000 1.183 472 P CA 0.157 63.314 63.100 0.096 0.000 0.761 472 P CB 0.471 32.205 31.700 0.058 0.000 0.785 473 R N 3.136 123.680 120.500 0.073 0.000 2.347 473 R HA 0.386 4.720 4.340 -0.010 0.000 0.304 473 R C 0.153 176.476 176.300 0.039 0.000 1.072 473 R CA -0.170 55.964 56.100 0.055 0.000 0.980 473 R CB 0.093 30.417 30.300 0.041 0.000 0.986 473 R HN 0.485 nan 8.270 nan 0.000 0.448 474 L N 0.000 121.242 121.223 0.032 0.000 2.949 474 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 474 L CA 0.000 54.852 54.840 0.020 0.000 0.813 474 L CB 0.000 42.068 42.059 0.015 0.000 0.961 474 L HN 0.000 nan 8.230 nan 0.000 0.502