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 1n04_1_A DATA FIRST_RESID 4 DATA SEQUENCE KSVIRWcTIS SPEEKKcNNL RDLTQQERIS LTcVQKATYL DcIKAIANNE DATA SEQUENCE ADAISLDGGQ AFEAGLAPYK LKPIAAEVYE HTEGSTTSYY AVAVVKKGTE DATA SEQUENCE FTVNDLQGKT ScHTGLGRSA GWNIPIGTLL HRGAIEWEGI ESGSVEQAVA DATA SEQUENCE KFFSAScVPG ATIEQKLcRQ cKGDPKTKcA RNAPYSGYSG AFHcLKDGKG DATA SEQUENCE DVAFVKHTTV NENAPDQKDE YELLcLDGSR QPVDNYKTcN WARVAAHAVV DATA SEQUENCE ARDDNKVEDI WSFLSKAQSD FGVDTKSDFH LFGPPGKKDP VLKDLLFKDS DATA SEQUENCE AIMLKRVPSL MDSQLYLGFE YYSAIQSMRK DQLTPSPREN RIQWcAVGKD DATA SEQUENCE EKSKcDRWSV VSNGDVEcTV VDETKDcIIK IMKGEADAVA LDGGLVYTAG DATA SEQUENCE VcGLVPVMAE RYDDESQcSK TDERPASYFA VAVARKDSNV NWNNLKGKKS DATA SEQUENCE cHTAVGRTAG WVIPMGLIHN RTGTcNFDEY FSEGcAPGSP PNSRLcQLcQ DATA SEQUENCE GSGGIPPEKc VASSHEKYFG YTGALRcLVE KGDVAFIQHS TVEENTGGKN DATA SEQUENCE KADWAKNLQM DDFELLcTDG RRANVMDYRE cNLAEVPTHA VVVRPEKANK DATA SEQUENCE IRDLLERQEK RFGVNGSEKS KFMMFESQNK DLLFKDLTKc LFKVREGTTY DATA SEQUENCE KEFLGDKFYT VISSLKTcNP SDILQMcSFL EGK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.026 0.000 0.988 4 K CA 0.000 56.302 56.287 0.025 0.000 0.838 4 K CB 0.000 32.520 32.500 0.033 0.000 1.064 5 S N 1.092 116.812 115.700 0.034 0.000 2.605 5 S HA 0.602 5.128 4.470 0.094 0.000 0.308 5 S C -0.762 173.858 174.600 0.033 0.000 1.113 5 S CA 0.136 58.354 58.200 0.031 0.000 1.049 5 S CB 0.596 63.818 63.200 0.037 0.000 1.001 5 S HN 1.742 nan 8.310 nan 0.000 0.480 6 V N 3.698 123.621 119.914 0.015 0.000 2.370 6 V HA 0.666 4.842 4.120 0.094 0.000 0.283 6 V C -0.309 175.767 176.094 -0.031 0.000 1.023 6 V CA -0.889 61.408 62.300 -0.005 0.000 0.857 6 V CB 0.611 32.429 31.823 -0.010 0.000 0.985 6 V HN 0.702 nan 8.190 nan 0.000 0.443 7 I N 5.786 126.310 120.570 -0.076 0.000 2.598 7 I HA 0.278 4.504 4.170 0.094 0.000 0.284 7 I C 1.111 177.179 176.117 -0.081 0.000 1.140 7 I CA 0.325 61.577 61.300 -0.080 0.000 1.420 7 I CB 0.343 38.272 38.000 -0.119 0.000 1.387 7 I HN 0.639 nan 8.210 nan 0.000 0.553 8 R N 6.316 126.797 120.500 -0.032 0.000 2.196 8 R HA 0.184 4.580 4.340 0.094 0.000 0.340 8 R C -0.713 175.599 176.300 0.021 0.000 1.043 8 R CA -0.420 55.674 56.100 -0.010 0.000 0.883 8 R CB 0.841 31.127 30.300 -0.022 0.000 1.078 8 R HN 0.585 nan 8.270 nan 0.000 0.462 9 W N 4.693 125.924 121.300 -0.116 0.000 2.417 9 W HA 0.265 4.981 4.660 0.093 0.000 0.317 9 W C -0.462 176.020 176.519 -0.062 0.000 1.121 9 W CA -1.065 56.229 57.345 -0.085 0.000 1.208 9 W CB 1.547 30.946 29.460 -0.101 0.000 1.253 9 W HN 0.477 nan 8.180 nan 0.000 0.533 10 c N 5.508 124.041 118.600 -0.111 0.000 2.405 10 c HA 0.702 5.328 4.570 0.094 0.000 0.365 10 c C 0.729 174.899 174.090 0.133 0.000 1.233 10 c CA 0.192 56.510 56.329 -0.018 0.000 2.230 10 c CB 0.388 42.822 42.510 -0.127 0.000 2.443 10 c HN 0.692 nan 8.230 nan 0.000 0.556 11 T N 1.766 116.384 114.554 0.108 0.000 2.888 11 T HA 0.758 5.164 4.350 0.094 0.000 0.288 11 T C -0.682 174.059 174.700 0.068 0.000 1.063 11 T CA -0.635 61.538 62.100 0.121 0.000 1.010 11 T CB 1.484 70.415 68.868 0.105 0.000 1.214 11 T HN 0.834 nan 8.240 nan 0.000 0.533 12 I N -0.635 119.977 120.570 0.070 0.000 2.914 12 I HA 0.686 4.913 4.170 0.094 0.000 0.303 12 I C -0.385 175.761 176.117 0.048 0.000 1.553 12 I CA -0.743 60.591 61.300 0.056 0.000 0.799 12 I CB 0.134 38.183 38.000 0.081 0.000 2.056 12 I HN 1.147 nan 8.210 nan 0.000 0.613 13 S N 0.277 115.997 115.700 0.035 0.000 2.740 13 S HA 0.155 4.681 4.470 0.094 0.000 0.276 13 S C 0.151 174.763 174.600 0.020 0.000 0.811 13 S CA -0.158 58.057 58.200 0.026 0.000 1.076 13 S CB -0.323 62.895 63.200 0.031 0.000 1.350 13 S HN 0.147 nan 8.310 nan 0.000 0.471 14 S N 1.429 117.136 115.700 0.012 0.000 2.356 14 S HA 0.062 4.588 4.470 0.094 0.000 0.223 14 S C -1.082 173.524 174.600 0.010 0.000 1.032 14 S CA 2.025 60.230 58.200 0.008 0.000 1.005 14 S CB -1.427 61.775 63.200 0.002 0.000 0.867 14 S HN 0.714 nan 8.310 nan 0.000 0.449 15 P HA -0.129 nan 4.420 nan 0.000 0.215 15 P C 1.268 178.581 177.300 0.021 0.000 1.157 15 P CA 1.110 64.219 63.100 0.016 0.000 0.874 15 P CB 0.011 31.721 31.700 0.017 0.000 0.790 16 E N -0.993 119.223 120.200 0.026 0.000 2.268 16 E HA -0.217 4.189 4.350 0.094 0.000 0.195 16 E C 1.920 178.533 176.600 0.022 0.000 0.995 16 E CA 0.595 57.012 56.400 0.029 0.000 0.836 16 E CB -0.039 29.686 29.700 0.042 0.000 0.763 16 E HN 0.135 nan 8.360 nan 0.000 0.491 17 E N 1.653 121.865 120.200 0.020 0.000 2.016 17 E HA -0.190 4.217 4.350 0.094 0.000 0.190 17 E C 1.878 178.477 176.600 -0.002 0.000 0.985 17 E CA 1.417 57.825 56.400 0.014 0.000 0.802 17 E CB -0.197 29.509 29.700 0.011 0.000 0.762 17 E HN 0.002 nan 8.360 nan 0.000 0.448 18 K N 0.550 120.949 120.400 -0.002 0.000 2.015 18 K HA -0.268 4.109 4.320 0.094 0.000 0.216 18 K C 2.202 178.792 176.600 -0.017 0.000 1.052 18 K CA 1.859 58.139 56.287 -0.011 0.000 0.937 18 K CB -0.254 32.245 32.500 -0.002 0.000 0.719 18 K HN -0.013 nan 8.250 nan 0.000 0.446 19 K N 0.986 121.392 120.400 0.011 0.000 2.015 19 K HA -0.250 4.127 4.320 0.094 0.000 0.220 19 K C 2.315 178.909 176.600 -0.011 0.000 1.055 19 K CA 1.857 58.172 56.287 0.046 0.000 0.951 19 K CB -1.000 31.534 32.500 0.057 0.000 0.725 19 K HN 0.409 nan 8.250 nan 0.000 0.449 20 c N 1.257 119.834 118.600 -0.038 0.000 2.359 20 c HA -0.198 4.428 4.570 0.094 0.000 0.277 20 c C 2.384 176.412 174.090 -0.103 0.000 1.192 20 c CA 1.939 58.219 56.329 -0.080 0.000 1.759 20 c CB -1.456 41.031 42.510 -0.039 0.000 2.038 20 c HN 0.617 nan 8.230 nan 0.000 0.448 21 N N 0.598 119.249 118.700 -0.082 0.000 2.036 21 N HA -0.175 4.621 4.740 0.094 0.000 0.195 21 N C 1.506 176.916 175.510 -0.167 0.000 1.037 21 N CA 1.852 54.844 53.050 -0.097 0.000 0.855 21 N CB -0.350 38.097 38.487 -0.067 0.000 1.033 21 N HN 0.603 nan 8.380 nan 0.000 0.423 22 N N 1.057 119.634 118.700 -0.204 0.000 2.096 22 N HA -0.198 4.599 4.740 0.094 0.000 0.195 22 N C 1.784 176.961 175.510 -0.556 0.000 1.017 22 N CA 0.973 53.824 53.050 -0.332 0.000 0.870 22 N CB -0.510 37.781 38.487 -0.326 0.000 1.024 22 N HN 0.227 nan 8.380 nan 0.000 0.434 23 L N 1.746 122.583 121.223 -0.643 0.000 2.056 23 L HA -0.083 4.313 4.340 0.094 0.000 0.207 23 L C 2.521 179.216 176.870 -0.292 0.000 1.078 23 L CA 1.456 55.875 54.840 -0.701 0.000 0.749 23 L CB -0.538 41.294 42.059 -0.379 0.000 0.901 23 L HN 0.054 nan 8.230 nan 0.000 0.433 24 R N -0.274 120.128 120.500 -0.162 0.000 2.115 24 R HA -0.232 4.165 4.340 0.094 0.000 0.239 24 R C 1.998 178.264 176.300 -0.058 0.000 1.133 24 R CA 2.310 58.375 56.100 -0.058 0.000 0.935 24 R CB -0.608 29.655 30.300 -0.062 0.000 0.853 24 R HN 0.465 nan 8.270 nan 0.000 0.433 25 D N 0.416 120.753 120.400 -0.105 0.000 2.154 25 D HA -0.213 4.483 4.640 0.094 0.000 0.190 25 D C 1.913 178.177 176.300 -0.062 0.000 1.003 25 D CA 1.416 55.366 54.000 -0.082 0.000 0.849 25 D CB -0.278 40.457 40.800 -0.109 0.000 0.942 25 D HN 0.211 nan 8.370 nan 0.000 0.446 26 L N 0.289 121.444 121.223 -0.113 0.000 2.201 26 L HA -0.047 4.349 4.340 0.094 0.000 0.212 26 L C 1.434 178.354 176.870 0.083 0.000 1.105 26 L CA 1.074 55.895 54.840 -0.032 0.000 0.775 26 L CB -0.984 40.986 42.059 -0.148 0.000 0.913 26 L HN 0.057 nan 8.230 nan 0.000 0.440 27 T N -4.002 110.602 114.554 0.083 0.000 3.355 27 T HA 0.435 4.841 4.350 0.094 0.000 0.376 27 T C 0.513 175.298 174.700 0.142 0.000 1.683 27 T CA -0.446 61.761 62.100 0.179 0.000 1.269 27 T CB 1.361 70.457 68.868 0.380 0.000 1.158 27 T HN 0.025 nan 8.240 nan 0.000 0.703 28 Q N 1.233 121.085 119.800 0.087 0.000 2.589 28 Q HA 0.287 4.684 4.340 0.094 0.000 0.216 28 Q C 1.862 177.893 176.000 0.052 0.000 0.774 28 Q CA 0.284 56.123 55.803 0.060 0.000 0.909 28 Q CB 0.168 28.924 28.738 0.030 0.000 1.283 28 Q HN 0.481 nan 8.270 nan 0.000 0.597 29 Q N 0.946 120.769 119.800 0.038 0.000 2.541 29 Q HA -0.012 4.385 4.340 0.094 0.000 0.215 29 Q C -0.509 175.507 176.000 0.026 0.000 0.977 29 Q CA 0.505 56.323 55.803 0.025 0.000 0.934 29 Q CB 0.227 28.973 28.738 0.013 0.000 0.988 29 Q HN 0.162 nan 8.270 nan 0.000 0.521 30 E N -0.393 119.833 120.200 0.044 0.000 2.392 30 E HA -0.001 4.405 4.350 0.094 0.000 0.259 30 E C 0.629 177.258 176.600 0.049 0.000 1.108 30 E CA -0.080 56.342 56.400 0.036 0.000 0.916 30 E CB 0.515 30.248 29.700 0.056 0.000 0.989 30 E HN 0.132 nan 8.360 nan 0.000 0.432 31 R N 1.181 121.702 120.500 0.035 0.000 2.132 31 R HA -0.174 4.223 4.340 0.094 0.000 0.233 31 R C 0.434 176.777 176.300 0.071 0.000 1.125 31 R CA 1.377 57.502 56.100 0.041 0.000 0.914 31 R CB -0.353 29.965 30.300 0.031 0.000 0.845 31 R HN 0.390 nan 8.270 nan 0.000 0.431 32 I N 0.582 121.215 120.570 0.106 0.000 2.395 32 I HA 0.178 4.405 4.170 0.094 0.000 0.289 32 I C 0.434 176.690 176.117 0.232 0.000 1.023 32 I CA 0.178 61.572 61.300 0.157 0.000 1.350 32 I CB 1.488 39.611 38.000 0.205 0.000 1.409 32 I HN -0.003 nan 8.210 nan 0.000 0.507 33 S N 4.728 120.525 115.700 0.161 0.000 2.747 33 S HA 0.834 5.360 4.470 0.094 0.000 0.300 33 S C -0.721 173.890 174.600 0.018 0.000 1.121 33 S CA -0.564 57.728 58.200 0.154 0.000 0.995 33 S CB 1.158 64.405 63.200 0.079 0.000 1.113 33 S HN 0.541 nan 8.310 nan 0.000 0.547 34 L N 1.358 122.566 121.223 -0.024 0.000 2.303 34 L HA 0.832 5.229 4.340 0.094 0.000 0.266 34 L C -0.904 175.907 176.870 -0.099 0.000 1.011 34 L CA 0.160 54.858 54.840 -0.236 0.000 0.818 34 L CB 2.177 44.067 42.059 -0.280 0.000 1.326 34 L HN 0.865 nan 8.230 nan 0.000 0.435 35 T N 0.117 114.615 114.554 -0.093 0.000 2.885 35 T HA 0.494 4.900 4.350 0.094 0.000 0.322 35 T C -1.350 173.353 174.700 0.005 0.000 1.387 35 T CA -0.638 61.441 62.100 -0.034 0.000 1.041 35 T CB 0.993 69.846 68.868 -0.024 0.000 1.287 35 T HN 0.625 nan 8.240 nan 0.000 0.491 36 c N 1.503 120.110 118.600 0.012 0.000 2.493 36 c HA 0.907 5.533 4.570 0.094 0.000 0.326 36 c C -0.225 173.883 174.090 0.031 0.000 1.200 36 c CA -0.620 55.734 56.329 0.041 0.000 1.739 36 c CB 1.142 43.666 42.510 0.023 0.000 2.300 36 c HN 0.793 nan 8.230 nan 0.000 0.500 37 V N 2.892 122.833 119.914 0.045 0.000 2.568 37 V HA 0.270 4.447 4.120 0.094 0.000 0.276 37 V C -0.215 175.892 176.094 0.023 0.000 1.002 37 V CA -0.185 62.127 62.300 0.020 0.000 0.879 37 V CB 1.093 32.917 31.823 0.002 0.000 1.040 37 V HN 0.956 nan 8.190 nan 0.000 0.457 38 Q N 4.226 124.037 119.800 0.017 0.000 2.354 38 Q HA 0.470 4.866 4.340 0.094 0.000 0.244 38 Q C -0.710 175.290 176.000 0.000 0.000 0.969 38 Q CA -0.055 55.757 55.803 0.016 0.000 0.885 38 Q CB 1.010 29.756 28.738 0.012 0.000 1.241 38 Q HN 0.515 nan 8.270 nan 0.000 0.461 39 K N 0.415 120.813 120.400 -0.002 0.000 2.499 39 K HA 0.399 4.775 4.320 0.094 0.000 0.277 39 K C -0.057 176.533 176.600 -0.016 0.000 1.025 39 K CA -0.028 56.247 56.287 -0.019 0.000 0.900 39 K CB 1.239 33.716 32.500 -0.038 0.000 1.494 39 K HN 0.640 nan 8.250 nan 0.000 0.442 40 A N 0.440 123.242 122.820 -0.029 0.000 1.855 40 A HA -0.041 4.336 4.320 0.094 0.000 0.215 40 A C 0.965 178.538 177.584 -0.017 0.000 1.191 40 A CA 2.372 54.394 52.037 -0.024 0.000 0.613 40 A CB -0.378 18.602 19.000 -0.033 0.000 0.829 40 A HN 0.750 nan 8.150 nan 0.000 0.442 41 T N -5.378 109.147 114.554 -0.049 0.000 2.864 41 T HA 0.444 4.850 4.350 0.094 0.000 0.289 41 T C 0.731 175.379 174.700 -0.087 0.000 1.082 41 T CA 0.065 62.145 62.100 -0.033 0.000 1.009 41 T CB 0.621 69.442 68.868 -0.080 0.000 1.234 41 T HN 0.652 nan 8.240 nan 0.000 0.526 42 Y N 0.644 120.920 120.300 -0.040 0.000 2.256 42 Y HA 0.063 4.670 4.550 0.094 0.000 0.288 42 Y C 1.916 177.760 175.900 -0.093 0.000 1.155 42 Y CA 0.938 59.008 58.100 -0.051 0.000 1.203 42 Y CB -0.888 37.551 38.460 -0.035 0.000 0.980 42 Y HN 0.422 nan 8.280 nan 0.000 0.530 43 L N 1.365 121.808 121.223 -1.300 0.000 2.141 43 L HA -0.136 4.261 4.340 0.094 0.000 0.209 43 L C 1.729 178.312 176.870 -0.478 0.000 1.094 43 L CA 1.634 55.898 54.840 -0.959 0.000 0.763 43 L CB -0.950 40.595 42.059 -0.856 0.000 0.908 43 L HN 0.302 nan 8.230 nan 0.000 0.437 44 D N -1.239 118.964 120.400 -0.328 0.000 2.123 44 D HA -0.177 4.519 4.640 0.094 0.000 0.200 44 D C 2.246 178.446 176.300 -0.168 0.000 0.976 44 D CA 1.611 55.497 54.000 -0.190 0.000 0.831 44 D CB -0.139 40.586 40.800 -0.126 0.000 0.974 44 D HN 0.415 nan 8.370 nan 0.000 0.469 45 c N 0.854 119.355 118.600 -0.164 0.000 2.413 45 c HA -0.110 4.516 4.570 0.094 0.000 0.277 45 c C 2.877 176.867 174.090 -0.166 0.000 1.265 45 c CA 0.158 56.407 56.329 -0.133 0.000 1.752 45 c CB -0.976 41.476 42.510 -0.096 0.000 1.998 45 c HN 0.326 nan 8.230 nan 0.000 0.489 46 I N 0.530 120.956 120.570 -0.241 0.000 2.202 46 I HA -0.211 4.015 4.170 0.094 0.000 0.242 46 I C 2.496 178.466 176.117 -0.245 0.000 1.091 46 I CA 1.530 62.651 61.300 -0.299 0.000 1.368 46 I CB -0.421 37.268 38.000 -0.519 0.000 1.058 46 I HN 0.386 nan 8.210 nan 0.000 0.410 47 K N 0.982 121.245 120.400 -0.228 0.000 2.057 47 K HA -0.162 4.214 4.320 0.094 0.000 0.207 47 K C 2.262 178.868 176.600 0.010 0.000 1.049 47 K CA 1.499 57.794 56.287 0.012 0.000 0.931 47 K CB -0.358 32.164 32.500 0.037 0.000 0.714 47 K HN 0.301 nan 8.250 nan 0.000 0.440 48 A N 2.171 124.963 122.820 -0.046 0.000 1.842 48 A HA -0.219 4.157 4.320 0.094 0.000 0.217 48 A C 2.212 179.774 177.584 -0.037 0.000 1.206 48 A CA 1.723 53.735 52.037 -0.041 0.000 0.630 48 A CB -0.945 18.019 19.000 -0.060 0.000 0.839 48 A HN 0.206 nan 8.150 nan 0.000 0.447 49 I N -0.182 120.349 120.570 -0.065 0.000 2.143 49 I HA -0.395 3.832 4.170 0.094 0.000 0.245 49 I C 2.932 179.034 176.117 -0.024 0.000 1.068 49 I CA 1.481 62.742 61.300 -0.066 0.000 1.326 49 I CB -0.429 37.509 38.000 -0.103 0.000 1.028 49 I HN 0.419 nan 8.210 nan 0.000 0.412 50 A N 0.443 123.271 122.820 0.013 0.000 1.933 50 A HA -0.166 4.211 4.320 0.094 0.000 0.218 50 A C 1.509 179.111 177.584 0.031 0.000 1.175 50 A CA 1.765 53.836 52.037 0.057 0.000 0.628 50 A CB -0.638 18.471 19.000 0.182 0.000 0.814 50 A HN 0.465 nan 8.150 nan 0.000 0.444 51 N N 0.191 118.905 118.700 0.023 0.000 2.455 51 N HA 0.133 4.929 4.740 0.094 0.000 0.258 51 N C 0.116 175.624 175.510 -0.005 0.000 1.158 51 N CA 0.127 53.182 53.050 0.008 0.000 0.893 51 N CB -0.222 38.271 38.487 0.011 0.000 1.173 51 N HN 0.444 nan 8.380 nan 0.000 0.503 52 N N 0.392 119.087 118.700 -0.009 0.000 2.696 52 N HA -0.251 4.545 4.740 0.094 0.000 0.249 52 N C 0.092 175.591 175.510 -0.018 0.000 1.090 52 N CA 0.928 53.969 53.050 -0.014 0.000 0.716 52 N CB -0.542 37.938 38.487 -0.010 0.000 1.020 52 N HN 0.548 nan 8.380 nan 0.000 0.548 53 E N -1.648 118.538 120.200 -0.023 0.000 2.447 53 E HA 0.362 4.769 4.350 0.094 0.000 0.204 53 E C 0.378 176.958 176.600 -0.034 0.000 0.977 53 E CA 0.632 57.017 56.400 -0.024 0.000 0.950 53 E CB 0.518 30.204 29.700 -0.022 0.000 0.975 53 E HN 0.461 nan 8.360 nan 0.000 0.496 54 A N 0.275 123.066 122.820 -0.049 0.000 2.530 54 A HA 0.484 4.861 4.320 0.094 0.000 0.288 54 A C -0.899 176.633 177.584 -0.087 0.000 1.172 54 A CA -0.611 51.383 52.037 -0.072 0.000 0.733 54 A CB 1.231 20.172 19.000 -0.098 0.000 1.320 54 A HN -0.078 nan 8.150 nan 0.000 0.419 55 D N -1.138 119.187 120.400 -0.125 0.000 2.448 55 D HA 0.508 5.205 4.640 0.094 0.000 0.256 55 D C 0.288 176.454 176.300 -0.224 0.000 1.108 55 D CA 1.301 55.226 54.000 -0.125 0.000 0.848 55 D CB 1.221 41.980 40.800 -0.069 0.000 1.281 55 D HN 0.905 nan 8.370 nan 0.000 0.509 56 A N 0.074 122.637 122.820 -0.428 0.000 2.536 56 A HA 0.790 5.167 4.320 0.094 0.000 0.293 56 A C -1.826 175.089 177.584 -1.115 0.000 1.119 56 A CA -0.603 50.983 52.037 -0.751 0.000 0.654 56 A CB 1.232 19.639 19.000 -0.990 0.000 1.291 56 A HN 0.067 nan 8.150 nan 0.000 0.439 57 I N -0.628 119.275 120.570 -1.111 0.000 2.591 57 I HA 0.353 4.579 4.170 0.094 0.000 0.297 57 I C -1.126 174.917 176.117 -0.122 0.000 1.821 57 I CA -0.026 60.887 61.300 -0.645 0.000 0.984 57 I CB 1.467 39.285 38.000 -0.303 0.000 1.548 57 I HN 0.869 nan 8.210 nan 0.000 0.542 58 S N 7.181 123.011 115.700 0.217 0.000 2.452 58 S HA 0.677 5.204 4.470 0.094 0.000 0.284 58 S C -0.693 174.077 174.600 0.282 0.000 1.171 58 S CA -0.612 57.804 58.200 0.360 0.000 1.064 58 S CB 0.352 63.879 63.200 0.545 0.000 0.967 58 S HN 0.414 nan 8.310 nan 0.000 0.484 59 L N 3.383 124.750 121.223 0.240 0.000 2.304 59 L HA 0.580 4.976 4.340 0.094 0.000 0.268 59 L C 0.334 177.233 176.870 0.049 0.000 1.010 59 L CA -0.675 54.256 54.840 0.153 0.000 0.813 59 L CB 1.345 43.466 42.059 0.104 0.000 1.315 59 L HN 0.697 nan 8.230 nan 0.000 0.445 60 D N -0.506 119.781 120.400 -0.189 0.000 2.329 60 D HA 0.311 5.007 4.640 0.094 0.000 0.246 60 D C 1.287 177.520 176.300 -0.112 0.000 1.111 60 D CA 0.205 53.849 54.000 -0.594 0.000 0.941 60 D CB 1.712 42.260 40.800 -0.419 0.000 1.169 60 D HN 0.644 nan 8.370 nan 0.000 0.441 61 G N 1.520 110.343 108.800 0.037 0.000 2.469 61 G HA2 -0.247 3.769 3.960 0.094 0.000 0.219 61 G HA3 -0.247 3.769 3.960 0.094 0.000 0.219 61 G C 1.382 176.434 174.900 0.254 0.000 1.150 61 G CA 0.770 46.032 45.100 0.269 0.000 0.763 61 G HN 0.632 nan 8.290 nan 0.000 0.561 62 G N -0.398 108.501 108.800 0.165 0.000 2.498 62 G HA2 -0.047 3.969 3.960 0.094 0.000 0.219 62 G HA3 -0.047 3.969 3.960 0.094 0.000 0.219 62 G C 1.702 176.624 174.900 0.037 0.000 1.119 62 G CA 0.985 46.119 45.100 0.056 0.000 0.766 62 G HN 0.547 nan 8.290 nan 0.000 0.552 63 Q N -0.721 119.097 119.800 0.029 0.000 2.378 63 Q HA 0.405 4.802 4.340 0.094 0.000 0.216 63 Q C 2.689 178.779 176.000 0.149 0.000 0.892 63 Q CA 0.396 56.227 55.803 0.047 0.000 0.931 63 Q CB 0.386 29.035 28.738 -0.147 0.000 1.086 63 Q HN 0.384 nan 8.270 nan 0.000 0.528 64 A N 0.483 123.405 122.820 0.171 0.000 1.969 64 A HA -0.163 4.214 4.320 0.094 0.000 0.218 64 A C 1.759 179.462 177.584 0.199 0.000 1.169 64 A CA 0.850 52.991 52.037 0.173 0.000 0.635 64 A CB -0.613 18.525 19.000 0.229 0.000 0.810 64 A HN 0.497 nan 8.150 nan 0.000 0.445 65 F N 1.028 121.017 119.950 0.065 0.000 2.171 65 F HA -0.145 4.439 4.527 0.094 0.000 0.300 65 F C 1.979 177.788 175.800 0.015 0.000 1.090 65 F CA 2.149 60.149 58.000 -0.000 0.000 1.293 65 F CB -0.152 38.745 39.000 -0.173 0.000 1.013 65 F HN 0.363 nan 8.300 nan 0.000 0.486 66 E N 0.185 120.534 120.200 0.249 0.000 2.051 66 E HA -0.054 4.353 4.350 0.094 0.000 0.189 66 E C 2.425 179.058 176.600 0.053 0.000 0.979 66 E CA 0.751 57.240 56.400 0.148 0.000 0.803 66 E CB -0.441 29.414 29.700 0.258 0.000 0.761 66 E HN 0.432 nan 8.360 nan 0.000 0.451 67 A N 1.091 123.938 122.820 0.046 0.000 1.997 67 A HA -0.178 4.199 4.320 0.094 0.000 0.221 67 A C 2.299 179.914 177.584 0.052 0.000 1.172 67 A CA 1.871 53.908 52.037 0.000 0.000 0.645 67 A CB -1.000 18.003 19.000 0.005 0.000 0.813 67 A HN 0.368 nan 8.150 nan 0.000 0.454 68 G N -1.522 107.287 108.800 0.016 0.000 2.623 68 G HA2 0.323 4.340 3.960 0.094 0.000 0.214 68 G HA3 0.323 4.340 3.960 0.094 0.000 0.214 68 G C 0.435 175.320 174.900 -0.025 0.000 1.138 68 G CA -0.096 45.005 45.100 0.001 0.000 0.794 68 G HN 0.299 nan 8.290 nan 0.000 0.535 69 L N 1.174 122.365 121.223 -0.054 0.000 2.452 69 L HA 0.541 4.938 4.340 0.094 0.000 0.267 69 L C 1.011 177.885 176.870 0.008 0.000 1.188 69 L CA -0.970 53.831 54.840 -0.064 0.000 0.821 69 L CB 0.786 42.791 42.059 -0.091 0.000 1.102 69 L HN 0.120 nan 8.230 nan 0.000 0.470 70 A N 3.895 126.678 122.820 -0.062 0.000 2.425 70 A HA 0.482 4.859 4.320 0.094 0.000 0.242 70 A C -1.599 175.805 177.584 -0.301 0.000 1.077 70 A CA -0.676 51.281 52.037 -0.134 0.000 0.781 70 A CB -0.475 18.462 19.000 -0.106 0.000 1.020 70 A HN 0.752 nan 8.150 nan 0.000 0.494 71 P HA 0.103 nan 4.420 nan 0.000 0.257 71 P C 0.044 177.157 177.300 -0.312 0.000 1.281 71 P CA 0.498 63.371 63.100 -0.377 0.000 0.826 71 P CB 0.013 31.488 31.700 -0.374 0.000 1.237 72 Y N 1.026 121.301 120.300 -0.042 0.000 2.206 72 Y HA 0.017 4.623 4.550 0.094 0.000 0.292 72 Y C 1.300 177.174 175.900 -0.043 0.000 1.123 72 Y CA 0.218 58.292 58.100 -0.043 0.000 1.142 72 Y CB -1.125 37.309 38.460 -0.043 0.000 1.006 72 Y HN -0.172 nan 8.280 nan 0.000 0.518 73 K N 0.596 121.060 120.400 0.107 0.000 3.264 73 K HA -0.203 4.174 4.320 0.094 0.000 0.267 73 K C -0.670 175.950 176.600 0.033 0.000 0.886 73 K CA -0.054 56.257 56.287 0.039 0.000 0.665 73 K CB -1.457 31.043 32.500 -0.001 0.000 1.447 73 K HN 0.129 nan 8.250 nan 0.000 0.464 74 L N 0.621 121.872 121.223 0.047 0.000 2.472 74 L HA 0.228 4.624 4.340 0.094 0.000 0.260 74 L C 0.715 177.579 176.870 -0.009 0.000 1.209 74 L CA 0.562 55.409 54.840 0.011 0.000 0.817 74 L CB 0.380 42.438 42.059 -0.003 0.000 1.106 74 L HN 0.142 nan 8.230 nan 0.000 0.479 75 K N 1.845 122.227 120.400 -0.029 0.000 2.376 75 K HA 0.432 4.809 4.320 0.094 0.000 0.257 75 K C -2.490 174.063 176.600 -0.078 0.000 0.939 75 K CA -1.704 54.553 56.287 -0.049 0.000 0.809 75 K CB 1.914 34.385 32.500 -0.048 0.000 1.121 75 K HN 0.206 nan 8.250 nan 0.000 0.425 76 P HA 0.057 nan 4.420 nan 0.000 0.271 76 P C 0.461 177.647 177.300 -0.189 0.000 1.380 76 P CA -0.074 62.902 63.100 -0.207 0.000 0.992 76 P CB 0.102 31.529 31.700 -0.454 0.000 1.230 77 I N 0.632 121.145 120.570 -0.095 0.000 2.584 77 I HA 0.269 4.495 4.170 0.094 0.000 0.255 77 I C 0.651 176.727 176.117 -0.067 0.000 1.145 77 I CA 0.570 61.823 61.300 -0.079 0.000 1.462 77 I CB -0.205 37.799 38.000 0.006 0.000 1.102 77 I HN 0.081 nan 8.210 nan 0.000 0.433 78 A N 1.084 123.930 122.820 0.043 0.000 2.475 78 A HA 0.864 5.241 4.320 0.094 0.000 0.301 78 A C -0.950 176.742 177.584 0.180 0.000 1.059 78 A CA -0.209 51.906 52.037 0.131 0.000 0.710 78 A CB 1.593 20.801 19.000 0.346 0.000 1.288 78 A HN 0.365 nan 8.150 nan 0.000 0.408 79 A N 1.170 124.136 122.820 0.243 0.000 2.355 79 A HA 0.683 5.060 4.320 0.094 0.000 0.317 79 A C -0.230 177.454 177.584 0.167 0.000 1.094 79 A CA -0.513 51.710 52.037 0.310 0.000 0.764 79 A CB 0.575 19.910 19.000 0.558 0.000 1.230 79 A HN 0.829 nan 8.150 nan 0.000 0.448 80 E N 0.342 120.590 120.200 0.081 0.000 2.418 80 E HA 0.336 4.742 4.350 0.094 0.000 0.261 80 E C -0.683 175.634 176.600 -0.473 0.000 1.070 80 E CA 0.134 56.383 56.400 -0.252 0.000 0.931 80 E CB 0.877 30.383 29.700 -0.324 0.000 0.954 80 E HN 0.404 nan 8.360 nan 0.000 0.439 81 V N 2.928 122.458 119.914 -0.640 0.000 2.540 81 V HA 0.309 4.485 4.120 0.094 0.000 0.302 81 V C -1.042 174.647 176.094 -0.674 0.000 1.035 81 V CA -0.859 61.131 62.300 -0.517 0.000 0.873 81 V CB 0.646 32.326 31.823 -0.238 0.000 0.992 81 V HN 0.490 nan 8.190 nan 0.000 0.428 82 Y N 0.742 121.018 120.300 -0.040 0.000 2.487 82 Y HA 0.566 5.173 4.550 0.095 0.000 0.337 82 Y C 0.345 176.203 175.900 -0.069 0.000 1.076 82 Y CA -1.512 56.535 58.100 -0.089 0.000 1.115 82 Y CB 1.289 39.699 38.460 -0.082 0.000 1.235 82 Y HN 0.653 nan 8.280 nan 0.000 0.468 83 E N 2.358 122.591 120.200 0.054 0.000 2.351 83 E HA 0.145 4.551 4.350 0.094 0.000 0.266 83 E C -1.070 175.488 176.600 -0.070 0.000 1.031 83 E CA 0.512 56.920 56.400 0.012 0.000 0.911 83 E CB 0.021 29.720 29.700 -0.002 0.000 0.986 83 E HN 0.471 nan 8.360 nan 0.000 0.446 84 H N 1.334 120.478 119.070 0.124 0.000 2.985 84 H HA 0.162 4.774 4.556 0.094 0.000 0.360 84 H C 0.598 175.981 175.328 0.092 0.000 1.221 84 H CA 0.077 56.202 56.048 0.130 0.000 1.121 84 H CB 1.745 31.569 29.762 0.102 0.000 1.854 84 H HN 0.625 nan 8.280 nan 0.000 0.551 85 T N -1.174 113.534 114.554 0.258 0.000 2.894 85 T HA -0.067 4.339 4.350 0.094 0.000 0.258 85 T C 1.176 175.934 174.700 0.097 0.000 1.043 85 T CA 0.996 63.178 62.100 0.137 0.000 1.141 85 T CB 0.096 69.023 68.868 0.099 0.000 0.873 85 T HN 0.420 nan 8.240 nan 0.000 0.449 86 E N 2.069 122.319 120.200 0.084 0.000 2.097 86 E HA 0.140 4.546 4.350 0.094 0.000 0.196 86 E C 1.882 178.503 176.600 0.036 0.000 1.000 86 E CA 1.587 58.005 56.400 0.031 0.000 0.804 86 E CB -0.544 29.143 29.700 -0.021 0.000 0.740 86 E HN 0.717 nan 8.360 nan 0.000 0.454 87 G N -2.155 106.683 108.800 0.063 0.000 4.589 87 G HA2 0.007 4.023 3.960 0.094 0.000 0.218 87 G HA3 0.007 4.023 3.960 0.094 0.000 0.218 87 G C -0.552 174.398 174.900 0.082 0.000 0.678 87 G CA -0.180 44.954 45.100 0.057 0.000 0.859 87 G HN 0.099 nan 8.290 nan 0.000 0.650 88 S N -0.005 115.791 115.700 0.160 0.000 3.393 88 S HA 0.038 4.565 4.470 0.094 0.000 0.655 88 S C 0.318 174.981 174.600 0.104 0.000 0.634 88 S CA 1.432 59.750 58.200 0.196 0.000 1.428 88 S CB -1.384 61.885 63.200 0.115 0.000 0.998 88 S HN 2.034 nan 8.310 nan 0.000 0.915 89 T N -1.117 113.515 114.554 0.130 0.000 2.573 89 T HA 0.792 5.198 4.350 0.094 0.000 0.259 89 T C 0.434 175.148 174.700 0.022 0.000 0.886 89 T CA -0.022 62.083 62.100 0.007 0.000 1.110 89 T CB 1.389 70.212 68.868 -0.075 0.000 1.421 89 T HN 0.944 nan 8.240 nan 0.000 0.523 90 T N 0.666 115.188 114.554 -0.054 0.000 3.540 90 T HA 0.582 4.989 4.350 0.094 0.000 0.269 90 T C 0.121 174.904 174.700 0.138 0.000 1.481 90 T CA -0.128 61.978 62.100 0.009 0.000 1.224 90 T CB -1.446 67.401 68.868 -0.035 0.000 1.192 90 T HN 1.176 nan 8.240 nan 0.000 0.756 91 S N 0.822 116.713 115.700 0.318 0.000 2.578 91 S HA 0.737 5.264 4.470 0.094 0.000 0.272 91 S C -1.360 173.493 174.600 0.422 0.000 1.145 91 S CA -1.146 57.221 58.200 0.279 0.000 0.835 91 S CB 1.303 64.472 63.200 -0.051 0.000 1.104 91 S HN 0.693 nan 8.310 nan 0.000 0.458 92 Y N -1.198 119.075 120.300 -0.044 0.000 2.818 92 Y HA 0.885 5.491 4.550 0.094 0.000 0.322 92 Y C -1.843 173.892 175.900 -0.275 0.000 1.323 92 Y CA -1.823 56.189 58.100 -0.147 0.000 1.090 92 Y CB 0.152 38.504 38.460 -0.181 0.000 1.328 92 Y HN 0.706 nan 8.280 nan 0.000 0.482 93 Y N 0.338 120.846 120.300 0.347 0.000 2.446 93 Y HA 0.775 5.381 4.550 0.095 0.000 0.345 93 Y C -0.165 175.853 175.900 0.197 0.000 0.984 93 Y CA -1.402 56.802 58.100 0.174 0.000 1.058 93 Y CB 2.171 40.723 38.460 0.154 0.000 1.220 93 Y HN 0.893 nan 8.280 nan 0.000 0.455 94 A N 2.710 125.704 122.820 0.290 0.000 2.260 94 A HA 0.749 5.125 4.320 0.094 0.000 0.308 94 A C -0.581 177.093 177.584 0.150 0.000 1.254 94 A CA -0.528 51.627 52.037 0.197 0.000 0.874 94 A CB 0.013 19.092 19.000 0.132 0.000 1.153 94 A HN 0.798 nan 8.150 nan 0.000 0.527 95 V N -0.564 119.380 119.914 0.048 0.000 3.001 95 V HA 0.949 5.125 4.120 0.094 0.000 0.314 95 V C -0.019 175.923 176.094 -0.254 0.000 1.099 95 V CA -0.545 61.727 62.300 -0.046 0.000 0.989 95 V CB 1.676 33.526 31.823 0.047 0.000 1.040 95 V HN 1.565 nan 8.190 nan 0.000 0.434 96 A N 2.774 125.397 122.820 -0.328 0.000 2.273 96 A HA 0.779 5.155 4.320 0.094 0.000 0.320 96 A C -0.462 176.984 177.584 -0.230 0.000 1.358 96 A CA -0.545 51.213 52.037 -0.465 0.000 0.910 96 A CB 0.606 19.365 19.000 -0.401 0.000 1.159 96 A HN 1.229 nan 8.150 nan 0.000 0.526 97 V N 3.956 123.713 119.914 -0.262 0.000 2.439 97 V HA 0.565 4.741 4.120 0.094 0.000 0.282 97 V C 0.517 176.544 176.094 -0.112 0.000 1.039 97 V CA -0.169 62.053 62.300 -0.131 0.000 0.913 97 V CB 0.970 32.720 31.823 -0.120 0.000 0.983 97 V HN 0.934 nan 8.190 nan 0.000 0.460 98 V N 2.196 122.110 119.914 0.000 0.000 3.119 98 V HA 0.691 4.867 4.120 0.094 0.000 0.311 98 V C -0.570 175.620 176.094 0.160 0.000 1.259 98 V CA -1.354 60.968 62.300 0.036 0.000 1.067 98 V CB 2.011 33.805 31.823 -0.048 0.000 1.123 98 V HN 0.679 nan 8.190 nan 0.000 0.463 99 K N 0.938 121.384 120.400 0.077 0.000 2.172 99 K HA 0.462 4.839 4.320 0.094 0.000 0.276 99 K C -0.464 176.082 176.600 -0.091 0.000 1.013 99 K CA -0.584 55.707 56.287 0.008 0.000 0.913 99 K CB 1.324 33.800 32.500 -0.041 0.000 1.055 99 K HN 0.743 nan 8.250 nan 0.000 0.461 100 K N 1.204 121.519 120.400 -0.141 0.000 2.451 100 K HA 0.046 4.422 4.320 0.094 0.000 0.280 100 K C 0.769 177.298 176.600 -0.119 0.000 1.020 100 K CA 1.425 57.640 56.287 -0.121 0.000 1.008 100 K CB 0.258 32.679 32.500 -0.131 0.000 0.917 100 K HN 0.698 nan 8.250 nan 0.000 0.478 101 G N 2.147 110.885 108.800 -0.104 0.000 2.397 101 G HA2 -0.304 3.713 3.960 0.094 0.000 0.211 101 G HA3 -0.304 3.713 3.960 0.094 0.000 0.211 101 G C 0.207 175.056 174.900 -0.085 0.000 1.077 101 G CA 0.088 45.137 45.100 -0.084 0.000 0.649 101 G HN 1.077 nan 8.290 nan 0.000 0.511 102 T N -0.444 114.044 114.554 -0.110 0.000 2.791 102 T HA 0.498 4.904 4.350 0.094 0.000 0.323 102 T C 0.912 175.501 174.700 -0.185 0.000 1.082 102 T CA 1.155 63.190 62.100 -0.108 0.000 1.084 102 T CB 1.354 70.130 68.868 -0.154 0.000 0.992 102 T HN 0.288 nan 8.240 nan 0.000 0.547 103 E N 0.203 120.335 120.200 -0.113 0.000 2.399 103 E HA 0.156 4.562 4.350 0.094 0.000 0.205 103 E C 0.644 177.180 176.600 -0.106 0.000 0.906 103 E CA -0.143 56.199 56.400 -0.097 0.000 0.998 103 E CB 0.052 29.753 29.700 0.002 0.000 1.002 103 E HN 0.821 nan 8.360 nan 0.000 0.501 104 F N 3.100 123.067 119.950 0.029 0.000 2.650 104 F HA 0.090 4.674 4.527 0.094 0.000 0.355 104 F C 0.825 176.661 175.800 0.059 0.000 1.163 104 F CA -0.312 57.714 58.000 0.042 0.000 1.374 104 F CB -0.108 38.919 39.000 0.046 0.000 1.065 104 F HN -0.272 nan 8.300 nan 0.000 0.616 105 T N -0.006 114.714 114.554 0.277 0.000 2.937 105 T HA 0.350 4.756 4.350 0.094 0.000 0.283 105 T C 0.725 175.631 174.700 0.342 0.000 1.012 105 T CA -0.289 61.930 62.100 0.198 0.000 0.997 105 T CB 1.420 70.365 68.868 0.129 0.000 1.136 105 T HN 0.956 nan 8.240 nan 0.000 0.551 106 V N 1.328 121.413 119.914 0.286 0.000 2.660 106 V HA -0.163 4.013 4.120 0.094 0.000 0.257 106 V C 1.801 178.074 176.094 0.299 0.000 1.088 106 V CA 2.024 64.537 62.300 0.356 0.000 1.106 106 V CB -1.166 30.813 31.823 0.260 0.000 0.686 106 V HN 0.817 nan 8.190 nan 0.000 0.481 107 N N 0.402 119.230 118.700 0.213 0.000 2.515 107 N HA -0.032 4.765 4.740 0.094 0.000 0.185 107 N C 0.529 176.136 175.510 0.161 0.000 1.109 107 N CA 1.131 54.280 53.050 0.164 0.000 0.903 107 N CB 0.016 38.567 38.487 0.106 0.000 0.969 107 N HN 0.641 nan 8.380 nan 0.000 0.450 108 D N 0.062 120.578 120.400 0.195 0.000 2.479 108 D HA 0.147 4.843 4.640 0.094 0.000 0.218 108 D C 1.666 177.952 176.300 -0.022 0.000 1.177 108 D CA -0.163 53.898 54.000 0.103 0.000 0.830 108 D CB 0.511 41.408 40.800 0.163 0.000 1.014 108 D HN 0.153 nan 8.370 nan 0.000 0.503 109 L N 0.284 121.558 121.223 0.085 0.000 2.187 109 L HA -0.108 4.288 4.340 0.094 0.000 0.213 109 L C 1.494 178.158 176.870 -0.343 0.000 1.100 109 L CA 1.000 55.864 54.840 0.039 0.000 0.765 109 L CB -0.175 42.166 42.059 0.471 0.000 0.904 109 L HN 0.012 nan 8.230 nan 0.000 0.437 110 Q N 0.303 119.734 119.800 -0.614 0.000 2.274 110 Q HA 0.074 4.470 4.340 0.094 0.000 0.280 110 Q C 1.030 176.715 176.000 -0.525 0.000 1.047 110 Q CA 1.172 56.320 55.803 -1.092 0.000 0.907 110 Q CB 0.819 29.190 28.738 -0.612 0.000 1.171 110 Q HN 0.426 nan 8.270 nan 0.000 0.381 111 G N 3.973 112.501 108.800 -0.453 0.000 2.258 111 G HA2 -0.207 3.809 3.960 0.094 0.000 0.233 111 G HA3 -0.207 3.809 3.960 0.094 0.000 0.233 111 G C 0.136 174.962 174.900 -0.123 0.000 1.006 111 G CA 0.182 45.159 45.100 -0.205 0.000 0.620 111 G HN 0.558 nan 8.290 nan 0.000 0.511 112 K N 1.217 121.532 120.400 -0.141 0.000 2.140 112 K HA 0.546 4.922 4.320 0.094 0.000 0.237 112 K C 0.767 177.387 176.600 0.034 0.000 1.045 112 K CA 0.598 56.809 56.287 -0.126 0.000 0.896 112 K CB 0.062 32.366 32.500 -0.326 0.000 1.122 112 K HN 0.628 nan 8.250 nan 0.000 0.503 113 T N -2.409 112.108 114.554 -0.061 0.000 2.925 113 T HA 0.562 4.968 4.350 0.094 0.000 0.285 113 T C -0.092 174.458 174.700 -0.250 0.000 1.021 113 T CA -0.817 61.233 62.100 -0.083 0.000 1.042 113 T CB 1.232 70.065 68.868 -0.058 0.000 1.037 113 T HN 0.527 nan 8.240 nan 0.000 0.481 114 S N 0.082 115.556 115.700 -0.376 0.000 2.595 114 S HA 0.733 5.259 4.470 0.094 0.000 0.281 114 S C -0.894 173.511 174.600 -0.326 0.000 1.117 114 S CA -0.978 56.920 58.200 -0.503 0.000 0.873 114 S CB 0.885 63.502 63.200 -0.971 0.000 1.108 114 S HN 1.005 nan 8.310 nan 0.000 0.477 115 c N 2.420 120.769 118.600 -0.419 0.000 2.408 115 c HA 0.736 5.363 4.570 0.094 0.000 0.321 115 c C -0.420 173.455 174.090 -0.358 0.000 1.245 115 c CA -0.511 55.652 56.329 -0.277 0.000 1.523 115 c CB 0.172 42.509 42.510 -0.289 0.000 2.178 115 c HN 0.905 nan 8.230 nan 0.000 0.488 116 H N 0.856 119.977 119.070 0.084 0.000 2.690 116 H HA 0.279 4.891 4.556 0.094 0.000 0.368 116 H C 0.823 176.185 175.328 0.057 0.000 1.150 116 H CA -0.027 56.109 56.048 0.146 0.000 1.174 116 H CB 2.031 31.923 29.762 0.217 0.000 1.684 116 H HN 0.728 nan 8.280 nan 0.000 0.538 117 T N 0.036 114.671 114.554 0.134 0.000 2.777 117 T HA 0.107 4.514 4.350 0.094 0.000 0.266 117 T C 0.987 175.674 174.700 -0.023 0.000 1.040 117 T CA 0.805 62.904 62.100 -0.002 0.000 1.141 117 T CB 0.101 68.870 68.868 -0.165 0.000 0.868 117 T HN 0.741 nan 8.240 nan 0.000 0.444 118 G N 0.386 109.169 108.800 -0.027 0.000 2.556 118 G HA2 0.485 4.501 3.960 0.094 0.000 0.294 118 G HA3 0.485 4.501 3.960 0.094 0.000 0.294 118 G C -1.706 173.069 174.900 -0.208 0.000 1.516 118 G CA -0.890 44.146 45.100 -0.107 0.000 0.824 118 G HN 0.421 nan 8.290 nan 0.000 0.535 119 L N 1.202 122.206 121.223 -0.365 0.000 2.467 119 L HA 0.527 4.923 4.340 0.094 0.000 0.270 119 L C 1.705 178.311 176.870 -0.441 0.000 1.205 119 L CA 2.064 56.483 54.840 -0.701 0.000 0.828 119 L CB 0.946 42.615 42.059 -0.651 0.000 1.101 119 L HN 2.112 nan 8.230 nan 0.000 0.479 120 G N 2.109 110.657 108.800 -0.420 0.000 2.186 120 G HA2 -0.275 3.741 3.960 0.094 0.000 0.266 120 G HA3 -0.275 3.741 3.960 0.094 0.000 0.266 120 G C 0.657 175.539 174.900 -0.031 0.000 0.982 120 G CA 0.499 45.555 45.100 -0.073 0.000 0.670 120 G HN 0.602 nan 8.290 nan 0.000 0.533 121 R N 0.227 120.722 120.500 -0.007 0.000 2.577 121 R HA 0.559 4.955 4.340 0.094 0.000 0.269 121 R C 1.468 177.837 176.300 0.114 0.000 1.084 121 R CA 0.208 56.307 56.100 -0.002 0.000 1.163 121 R CB 0.652 30.925 30.300 -0.046 0.000 1.100 121 R HN 0.176 nan 8.270 nan 0.000 0.547 122 S N 1.159 116.932 115.700 0.122 0.000 2.331 122 S HA -0.132 4.395 4.470 0.094 0.000 0.208 122 S C 1.904 176.569 174.600 0.109 0.000 1.032 122 S CA 1.318 59.601 58.200 0.139 0.000 0.991 122 S CB -0.358 62.874 63.200 0.053 0.000 0.980 122 S HN 0.744 nan 8.310 nan 0.000 0.433 123 A N 1.225 124.144 122.820 0.165 0.000 1.933 123 A HA 0.065 4.441 4.320 0.094 0.000 0.218 123 A C 2.210 179.895 177.584 0.168 0.000 1.175 123 A CA 1.759 53.911 52.037 0.192 0.000 0.628 123 A CB -1.316 17.924 19.000 0.399 0.000 0.814 123 A HN 0.556 nan 8.150 nan 0.000 0.444 124 G N -3.343 105.547 108.800 0.151 0.000 2.598 124 G HA2 0.012 4.029 3.960 0.094 0.000 0.215 124 G HA3 0.012 4.029 3.960 0.094 0.000 0.215 124 G C 1.022 176.128 174.900 0.343 0.000 1.131 124 G CA 1.015 46.232 45.100 0.196 0.000 0.785 124 G HN 0.714 nan 8.290 nan 0.000 0.539 125 W N -1.119 120.169 121.300 -0.019 0.000 4.740 125 W HA 0.018 4.734 4.660 0.094 0.000 0.160 125 W C 0.976 177.425 176.519 -0.116 0.000 1.012 125 W CA 0.171 57.460 57.345 -0.093 0.000 1.686 125 W CB -0.450 28.935 29.460 -0.125 0.000 0.528 125 W HN 0.032 nan 8.180 nan 0.000 1.041 126 N N 2.058 120.783 118.700 0.042 0.000 2.058 126 N HA -0.155 4.641 4.740 0.094 0.000 0.191 126 N C 1.618 177.087 175.510 -0.069 0.000 1.037 126 N CA 2.413 55.432 53.050 -0.051 0.000 0.848 126 N CB -0.722 37.850 38.487 0.141 0.000 1.021 126 N HN 0.082 nan 8.380 nan 0.000 0.422 127 I N 1.441 122.018 120.570 0.013 0.000 2.127 127 I HA -0.164 4.062 4.170 0.094 0.000 0.241 127 I C -0.631 175.531 176.117 0.075 0.000 1.075 127 I CA 1.434 62.765 61.300 0.053 0.000 1.334 127 I CB -2.504 35.542 38.000 0.077 0.000 1.040 127 I HN 0.078 nan 8.210 nan 0.000 0.405 128 P HA -0.113 nan 4.420 nan 0.000 0.211 128 P C 2.064 179.248 177.300 -0.194 0.000 1.179 128 P CA 1.308 64.283 63.100 -0.208 0.000 0.910 128 P CB -0.036 31.049 31.700 -1.026 0.000 0.785 129 I N -0.271 119.989 120.570 -0.517 0.000 2.127 129 I HA -0.155 4.072 4.170 0.094 0.000 0.241 129 I C 2.523 178.390 176.117 -0.417 0.000 1.075 129 I CA 2.202 63.114 61.300 -0.647 0.000 1.334 129 I CB -2.401 34.831 38.000 -1.280 0.000 1.040 129 I HN 0.039 nan 8.210 nan 0.000 0.405 130 G N 0.180 108.779 108.800 -0.335 0.000 2.440 130 G HA2 -0.243 3.774 3.960 0.094 0.000 0.218 130 G HA3 -0.243 3.774 3.960 0.094 0.000 0.218 130 G C 1.669 176.532 174.900 -0.063 0.000 1.154 130 G CA 1.461 46.448 45.100 -0.189 0.000 0.767 130 G HN 0.368 nan 8.290 nan 0.000 0.552 131 T N 0.991 115.547 114.554 0.003 0.000 2.788 131 T HA -0.043 4.363 4.350 0.094 0.000 0.268 131 T C 2.248 176.966 174.700 0.030 0.000 1.044 131 T CA 0.719 62.858 62.100 0.064 0.000 1.139 131 T CB -0.097 68.862 68.868 0.152 0.000 0.867 131 T HN 0.048 nan 8.240 nan 0.000 0.454 132 L N 0.615 121.823 121.223 -0.025 0.000 2.131 132 L HA 0.186 4.583 4.340 0.094 0.000 0.206 132 L C 2.200 178.952 176.870 -0.198 0.000 1.087 132 L CA 1.218 55.973 54.840 -0.143 0.000 0.767 132 L CB -0.787 41.112 42.059 -0.266 0.000 0.917 132 L HN 0.276 nan 8.230 nan 0.000 0.441 133 L N -1.639 119.483 121.223 -0.168 0.000 2.093 133 L HA -0.232 4.165 4.340 0.094 0.000 0.208 133 L C 2.576 179.444 176.870 -0.003 0.000 1.085 133 L CA 1.199 55.983 54.840 -0.092 0.000 0.755 133 L CB -0.750 41.276 42.059 -0.056 0.000 0.904 133 L HN 0.369 nan 8.230 nan 0.000 0.435 134 H N 0.994 120.018 119.070 -0.077 0.000 2.321 134 H HA -0.122 4.491 4.556 0.094 0.000 0.300 134 H C 2.212 177.504 175.328 -0.060 0.000 1.087 134 H CA 1.677 57.694 56.048 -0.051 0.000 1.319 134 H CB 0.082 29.814 29.762 -0.051 0.000 1.379 134 H HN 0.061 nan 8.280 nan 0.000 0.501 135 R N -0.731 119.671 120.500 -0.164 0.000 2.339 135 R HA 0.101 4.498 4.340 0.094 0.000 0.199 135 R C 1.350 177.557 176.300 -0.156 0.000 1.018 135 R CA 0.605 56.578 56.100 -0.212 0.000 1.036 135 R CB 0.253 30.477 30.300 -0.126 0.000 0.899 135 R HN 0.626 nan 8.270 nan 0.000 0.473 136 G N -0.082 108.638 108.800 -0.134 0.000 2.205 136 G HA2 -0.398 3.619 3.960 0.094 0.000 0.261 136 G HA3 -0.398 3.619 3.960 0.094 0.000 0.261 136 G C 1.027 175.877 174.900 -0.084 0.000 0.980 136 G CA 0.352 45.396 45.100 -0.095 0.000 0.632 136 G HN 0.449 nan 8.290 nan 0.000 0.533 137 A N -0.291 122.459 122.820 -0.116 0.000 1.877 137 A HA 0.391 4.767 4.320 0.094 0.000 0.216 137 A C 1.319 178.742 177.584 -0.269 0.000 1.186 137 A CA 1.437 53.420 52.037 -0.090 0.000 0.620 137 A CB -0.084 18.864 19.000 -0.086 0.000 0.822 137 A HN 0.800 nan 8.150 nan 0.000 0.443 138 I N 0.026 120.291 120.570 -0.508 0.000 2.359 138 I HA 0.197 4.423 4.170 0.094 0.000 0.294 138 I C 0.032 176.052 176.117 -0.161 0.000 0.987 138 I CA -0.305 60.686 61.300 -0.515 0.000 1.225 138 I CB 1.577 39.178 38.000 -0.665 0.000 1.366 138 I HN 0.315 nan 8.210 nan 0.000 0.466 139 E N 6.045 126.221 120.200 -0.041 0.000 2.167 139 E HA 0.221 4.628 4.350 0.094 0.000 0.284 139 E C -1.838 174.858 176.600 0.160 0.000 1.016 139 E CA -0.466 55.957 56.400 0.038 0.000 0.817 139 E CB 1.041 30.763 29.700 0.036 0.000 1.080 139 E HN 0.516 nan 8.360 nan 0.000 0.397 140 W N 4.707 125.959 121.300 -0.080 0.000 3.933 140 W HA 0.093 4.810 4.660 0.094 0.000 0.305 140 W C -0.257 176.230 176.519 -0.053 0.000 1.167 140 W CA -0.463 56.843 57.345 -0.064 0.000 1.329 140 W CB 0.405 29.815 29.460 -0.084 0.000 1.147 140 W HN 0.610 nan 8.180 nan 0.000 0.427 141 E N 3.517 123.421 120.200 -0.494 0.000 2.216 141 E HA 0.561 4.968 4.350 0.094 0.000 0.192 141 E C 1.011 177.143 176.600 -0.779 0.000 0.973 141 E CA 0.776 56.912 56.400 -0.441 0.000 0.851 141 E CB 0.795 30.314 29.700 -0.301 0.000 0.804 141 E HN 0.374 nan 8.360 nan 0.000 0.477 142 G N 0.779 108.695 108.800 -1.473 0.000 2.441 142 G HA2 0.249 4.265 3.960 0.094 0.000 0.294 142 G HA3 0.249 4.265 3.960 0.094 0.000 0.294 142 G C 0.190 174.292 174.900 -1.330 0.000 1.393 142 G CA -0.437 43.786 45.100 -1.462 0.000 0.796 142 G HN 0.249 nan 8.290 nan 0.000 0.494 143 I N -2.042 118.308 120.570 -0.367 0.000 2.850 143 I HA 0.105 4.331 4.170 0.094 0.000 0.266 143 I C 1.458 177.573 176.117 -0.003 0.000 1.257 143 I CA 1.590 62.984 61.300 0.157 0.000 1.465 143 I CB 0.014 38.151 38.000 0.228 0.000 1.091 143 I HN 0.512 nan 8.210 nan 0.000 0.467 144 E N 1.434 121.540 120.200 -0.157 0.000 2.442 144 E HA -0.055 4.351 4.350 0.094 0.000 0.195 144 E C 2.044 178.566 176.600 -0.130 0.000 1.030 144 E CA 0.729 57.064 56.400 -0.109 0.000 0.869 144 E CB 0.259 29.893 29.700 -0.110 0.000 0.857 144 E HN 0.682 nan 8.360 nan 0.000 0.505 145 S N -0.980 114.572 115.700 -0.246 0.000 2.575 145 S HA 0.337 4.864 4.470 0.094 0.000 0.215 145 S C 0.737 175.310 174.600 -0.044 0.000 0.966 145 S CA 0.097 58.182 58.200 -0.192 0.000 0.911 145 S CB 0.795 63.798 63.200 -0.328 0.000 0.780 145 S HN 0.248 nan 8.310 nan 0.000 0.514 146 G N 1.067 109.893 108.800 0.043 0.000 2.347 146 G HA2 0.251 4.268 3.960 0.094 0.000 0.477 146 G HA3 0.251 4.268 3.960 0.094 0.000 0.477 146 G C -0.563 174.566 174.900 0.381 0.000 1.349 146 G CA -0.542 44.664 45.100 0.177 0.000 1.000 146 G HN 0.999 nan 8.290 nan 0.000 0.605 147 S N -0.997 114.870 115.700 0.278 0.000 2.584 147 S HA 0.390 4.916 4.470 0.094 0.000 0.270 147 S C 1.516 176.253 174.600 0.227 0.000 1.346 147 S CA 0.208 58.561 58.200 0.255 0.000 1.018 147 S CB 1.599 64.881 63.200 0.136 0.000 0.899 147 S HN 1.531 nan 8.310 nan 0.000 0.542 148 V N 1.782 121.687 119.914 -0.015 0.000 2.809 148 V HA -0.089 4.088 4.120 0.094 0.000 0.256 148 V C 2.505 178.544 176.094 -0.092 0.000 1.080 148 V CA 1.841 63.881 62.300 -0.434 0.000 1.102 148 V CB -1.182 30.321 31.823 -0.533 0.000 0.705 148 V HN 0.902 nan 8.190 nan 0.000 0.475 149 E N -0.262 119.985 120.200 0.078 0.000 2.051 149 E HA -0.230 4.177 4.350 0.094 0.000 0.189 149 E C 2.266 178.941 176.600 0.124 0.000 0.979 149 E CA 0.977 57.472 56.400 0.157 0.000 0.803 149 E CB -0.131 29.618 29.700 0.081 0.000 0.761 149 E HN 0.587 nan 8.360 nan 0.000 0.451 150 Q N 0.580 120.444 119.800 0.107 0.000 2.133 150 Q HA -0.271 4.126 4.340 0.094 0.000 0.208 150 Q C 2.032 178.102 176.000 0.116 0.000 0.991 150 Q CA 1.794 57.664 55.803 0.111 0.000 0.867 150 Q CB -0.116 28.695 28.738 0.121 0.000 0.911 150 Q HN 0.243 nan 8.270 nan 0.000 0.417 151 A N -0.307 122.579 122.820 0.110 0.000 1.841 151 A HA -0.120 4.257 4.320 0.094 0.000 0.214 151 A C 2.191 179.808 177.584 0.055 0.000 1.195 151 A CA 1.440 53.531 52.037 0.090 0.000 0.611 151 A CB -0.864 18.188 19.000 0.087 0.000 0.835 151 A HN 0.295 nan 8.150 nan 0.000 0.443 152 V N 0.084 120.009 119.914 0.018 0.000 2.453 152 V HA -0.286 3.890 4.120 0.094 0.000 0.252 152 V C 2.867 179.103 176.094 0.237 0.000 1.068 152 V CA 1.985 64.328 62.300 0.072 0.000 1.070 152 V CB -1.116 30.783 31.823 0.128 0.000 0.664 152 V HN 0.619 nan 8.190 nan 0.000 0.461 153 A N -0.762 122.182 122.820 0.208 0.000 2.119 153 A HA -0.100 4.277 4.320 0.094 0.000 0.216 153 A C 2.234 179.920 177.584 0.170 0.000 1.152 153 A CA 1.361 53.524 52.037 0.210 0.000 0.708 153 A CB -0.264 18.829 19.000 0.156 0.000 0.805 153 A HN 0.532 nan 8.150 nan 0.000 0.460 154 K N -2.052 118.437 120.400 0.147 0.000 2.361 154 K HA 0.145 4.521 4.320 0.094 0.000 0.194 154 K C 1.220 177.896 176.600 0.127 0.000 1.032 154 K CA 0.178 56.536 56.287 0.118 0.000 1.048 154 K CB -0.111 32.452 32.500 0.104 0.000 0.842 154 K HN 0.331 nan 8.250 nan 0.000 0.526 155 F N 0.485 120.389 119.950 -0.076 0.000 2.148 155 F HA 0.234 4.818 4.527 0.094 0.000 0.285 155 F C 0.162 175.847 175.800 -0.191 0.000 1.092 155 F CA 0.252 58.118 58.000 -0.223 0.000 1.218 155 F CB 0.007 38.727 39.000 -0.467 0.000 1.059 155 F HN -0.234 nan 8.300 nan 0.000 0.490 156 F N 0.853 120.864 119.950 0.101 0.000 2.380 156 F HA 0.204 4.787 4.527 0.094 0.000 0.325 156 F C 1.933 177.736 175.800 0.004 0.000 1.136 156 F CA 0.030 58.023 58.000 -0.012 0.000 1.171 156 F CB 0.415 39.507 39.000 0.154 0.000 1.230 156 F HN 0.029 nan 8.300 nan 0.000 0.554 157 S N 0.543 116.352 115.700 0.183 0.000 2.362 157 S HA 0.432 4.958 4.470 0.094 0.000 0.221 157 S C 0.561 175.234 174.600 0.121 0.000 1.032 157 S CA 0.508 58.767 58.200 0.100 0.000 0.973 157 S CB -0.248 62.978 63.200 0.044 0.000 0.849 157 S HN 0.786 nan 8.310 nan 0.000 0.465 158 A N -0.228 122.669 122.820 0.129 0.000 2.587 158 A HA 0.815 5.191 4.320 0.094 0.000 0.293 158 A C -0.626 177.022 177.584 0.106 0.000 1.087 158 A CA -0.624 51.480 52.037 0.111 0.000 0.692 158 A CB 1.617 20.658 19.000 0.068 0.000 1.291 158 A HN 0.335 nan 8.150 nan 0.000 0.407 159 S N -1.236 114.534 115.700 0.115 0.000 2.672 159 S HA 0.641 5.167 4.470 0.094 0.000 0.271 159 S C -1.452 173.225 174.600 0.128 0.000 1.171 159 S CA -0.368 57.903 58.200 0.118 0.000 0.817 159 S CB 1.441 64.775 63.200 0.224 0.000 1.150 159 S HN 1.671 nan 8.310 nan 0.000 0.478 160 c N 2.282 120.978 118.600 0.159 0.000 2.407 160 c HA 0.755 5.381 4.570 0.094 0.000 0.328 160 c C -1.021 173.171 174.090 0.169 0.000 1.137 160 c CA -0.143 56.272 56.329 0.144 0.000 1.390 160 c CB -0.898 41.709 42.510 0.160 0.000 1.989 160 c HN 0.608 nan 8.230 nan 0.000 0.432 161 V N 8.338 128.295 119.914 0.073 0.000 2.260 161 V HA 0.294 4.470 4.120 0.094 0.000 0.263 161 V C -2.171 173.866 176.094 -0.095 0.000 1.036 161 V CA -1.233 61.040 62.300 -0.045 0.000 0.874 161 V CB 0.937 32.611 31.823 -0.247 0.000 1.116 161 V HN 0.737 nan 8.190 nan 0.000 0.454 162 P HA 0.172 nan 4.420 nan 0.000 0.252 162 P C 1.084 178.327 177.300 -0.095 0.000 1.183 162 P CA 1.379 64.457 63.100 -0.038 0.000 0.973 162 P CB 0.082 31.782 31.700 0.000 0.000 0.990 163 G N 2.406 111.145 108.800 -0.102 0.000 2.738 163 G HA2 -0.014 4.002 3.960 0.094 0.000 0.195 163 G HA3 -0.014 4.002 3.960 0.094 0.000 0.195 163 G C 0.287 175.096 174.900 -0.152 0.000 1.001 163 G CA -0.043 44.987 45.100 -0.116 0.000 0.759 163 G HN 0.724 nan 8.290 nan 0.000 0.494 164 A N 0.896 123.601 122.820 -0.192 0.000 2.477 164 A HA 0.642 5.019 4.320 0.094 0.000 0.246 164 A C 1.347 178.874 177.584 -0.096 0.000 1.078 164 A CA 1.739 53.664 52.037 -0.188 0.000 0.770 164 A CB 0.367 19.245 19.000 -0.204 0.000 1.011 164 A HN 1.463 nan 8.150 nan 0.000 0.494 165 T N -0.785 113.724 114.554 -0.074 0.000 3.046 165 T HA 0.209 4.615 4.350 0.094 0.000 0.270 165 T C 1.240 175.927 174.700 -0.022 0.000 0.920 165 T CA 0.600 62.676 62.100 -0.039 0.000 0.874 165 T CB -0.503 68.346 68.868 -0.032 0.000 1.214 165 T HN 0.374 nan 8.240 nan 0.000 0.536 166 I N 0.597 121.153 120.570 -0.023 0.000 2.364 166 I HA 0.261 4.487 4.170 0.094 0.000 0.241 166 I C 0.916 177.041 176.117 0.012 0.000 1.082 166 I CA 0.488 61.789 61.300 0.001 0.000 1.401 166 I CB 0.055 38.062 38.000 0.010 0.000 1.126 166 I HN 0.136 nan 8.210 nan 0.000 0.429 167 E N 0.967 121.175 120.200 0.013 0.000 2.167 167 E HA 0.093 4.499 4.350 0.094 0.000 0.284 167 E C 0.540 177.157 176.600 0.029 0.000 1.016 167 E CA -0.173 56.247 56.400 0.033 0.000 0.817 167 E CB 1.259 30.994 29.700 0.058 0.000 1.080 167 E HN 0.124 nan 8.360 nan 0.000 0.397 168 Q N 3.540 123.360 119.800 0.033 0.000 2.002 168 Q HA -0.172 4.224 4.340 0.094 0.000 0.204 168 Q C 1.251 177.277 176.000 0.042 0.000 0.988 168 Q CA 1.757 57.579 55.803 0.030 0.000 0.843 168 Q CB -0.265 28.491 28.738 0.030 0.000 0.908 168 Q HN 0.435 nan 8.270 nan 0.000 0.420 169 K N 0.420 120.855 120.400 0.057 0.000 2.293 169 K HA -0.125 4.251 4.320 0.094 0.000 0.204 169 K C 1.505 178.159 176.600 0.090 0.000 1.045 169 K CA 0.942 57.274 56.287 0.075 0.000 0.933 169 K CB -0.283 32.272 32.500 0.092 0.000 0.736 169 K HN 0.217 nan 8.250 nan 0.000 0.463 170 L N -0.189 121.083 121.223 0.081 0.000 2.650 170 L HA -0.084 4.312 4.340 0.094 0.000 0.235 170 L C 1.112 178.014 176.870 0.053 0.000 1.149 170 L CA 0.124 55.012 54.840 0.080 0.000 0.887 170 L CB 0.015 42.101 42.059 0.045 0.000 1.021 170 L HN 0.276 nan 8.230 nan 0.000 0.441 171 c N -2.189 116.441 118.600 0.049 0.000 3.642 171 c HA 0.130 4.756 4.570 0.094 0.000 0.305 171 c C 2.450 176.573 174.090 0.054 0.000 1.492 171 c CA -0.591 55.763 56.329 0.043 0.000 1.809 171 c CB 0.108 42.629 42.510 0.020 0.000 2.639 171 c HN 0.437 nan 8.230 nan 0.000 0.672 172 R N 1.536 122.072 120.500 0.059 0.000 2.103 172 R HA -0.136 4.260 4.340 0.094 0.000 0.242 172 R C 1.877 178.216 176.300 0.066 0.000 1.142 172 R CA 1.661 57.795 56.100 0.056 0.000 0.960 172 R CB -0.064 30.271 30.300 0.059 0.000 0.858 172 R HN 0.432 nan 8.270 nan 0.000 0.439 173 Q N -0.762 119.089 119.800 0.085 0.000 2.403 173 Q HA 0.085 4.482 4.340 0.094 0.000 0.203 173 Q C 0.046 176.162 176.000 0.194 0.000 0.932 173 Q CA 0.129 55.997 55.803 0.108 0.000 0.945 173 Q CB -0.030 28.753 28.738 0.074 0.000 1.045 173 Q HN 0.278 nan 8.270 nan 0.000 0.511 174 c N 2.272 120.969 118.600 0.163 0.000 2.644 174 c HA 0.259 4.885 4.570 0.094 0.000 0.417 174 c C 0.927 175.028 174.090 0.018 0.000 1.304 174 c CA -0.737 55.704 56.329 0.187 0.000 2.035 174 c CB 0.029 42.596 42.510 0.095 0.000 2.673 174 c HN 0.264 nan 8.230 nan 0.000 0.602 175 K N 1.873 122.108 120.400 -0.275 0.000 2.159 175 K HA 0.645 5.021 4.320 0.094 0.000 0.266 175 K C 0.162 176.567 176.600 -0.325 0.000 0.975 175 K CA 0.235 56.271 56.287 -0.419 0.000 0.865 175 K CB 0.962 32.924 32.500 -0.896 0.000 1.087 175 K HN 1.073 nan 8.250 nan 0.000 0.446 176 G N 2.695 111.381 108.800 -0.190 0.000 2.350 176 G HA2 -0.046 3.970 3.960 0.094 0.000 0.282 176 G HA3 -0.046 3.970 3.960 0.094 0.000 0.282 176 G C -1.800 173.052 174.900 -0.080 0.000 1.314 176 G CA -1.029 43.990 45.100 -0.134 0.000 0.915 176 G HN 0.623 nan 8.290 nan 0.000 0.499 177 D N 1.454 121.818 120.400 -0.061 0.000 2.390 177 D HA 0.438 5.134 4.640 0.094 0.000 0.249 177 D C -1.308 174.972 176.300 -0.033 0.000 1.144 177 D CA -0.889 53.086 54.000 -0.041 0.000 0.880 177 D CB 1.574 42.354 40.800 -0.034 0.000 1.182 177 D HN 0.070 nan 8.370 nan 0.000 0.451 178 P HA -0.260 nan 4.420 nan 0.000 0.218 178 P C 1.086 178.377 177.300 -0.015 0.000 1.150 178 P CA 2.028 65.118 63.100 -0.017 0.000 0.841 178 P CB 0.169 31.861 31.700 -0.013 0.000 0.784 179 K N -1.039 119.351 120.400 -0.017 0.000 2.400 179 K HA 0.119 4.495 4.320 0.094 0.000 0.194 179 K C 1.467 178.057 176.600 -0.017 0.000 1.033 179 K CA 1.597 57.876 56.287 -0.015 0.000 1.021 179 K CB -1.128 31.364 32.500 -0.013 0.000 0.808 179 K HN 0.424 nan 8.250 nan 0.000 0.505 180 T N -2.243 112.298 114.554 -0.021 0.000 3.332 180 T HA 0.137 4.543 4.350 0.094 0.000 0.304 180 T C 1.225 175.908 174.700 -0.028 0.000 0.971 180 T CA 0.220 62.307 62.100 -0.022 0.000 0.954 180 T CB -0.090 68.765 68.868 -0.022 0.000 1.175 180 T HN 0.505 nan 8.240 nan 0.000 0.519 181 K N -0.149 120.231 120.400 -0.032 0.000 2.525 181 K HA 0.253 4.629 4.320 0.094 0.000 0.192 181 K C 0.916 177.505 176.600 -0.018 0.000 1.029 181 K CA 0.075 56.337 56.287 -0.042 0.000 1.029 181 K CB -0.095 32.374 32.500 -0.052 0.000 0.814 181 K HN 0.309 nan 8.250 nan 0.000 0.503 182 c N 1.928 120.521 118.600 -0.011 0.000 2.624 182 c HA 0.588 5.215 4.570 0.094 0.000 0.263 182 c C 0.336 174.419 174.090 -0.012 0.000 1.587 182 c CA -0.825 55.501 56.329 -0.005 0.000 1.718 182 c CB -1.254 41.251 42.510 -0.008 0.000 3.050 182 c HN 0.572 nan 8.230 nan 0.000 0.517 183 A N 0.389 123.205 122.820 -0.008 0.000 2.256 183 A HA 0.609 4.986 4.320 0.094 0.000 0.318 183 A C 1.106 178.691 177.584 0.001 0.000 1.103 183 A CA -0.429 51.605 52.037 -0.005 0.000 0.860 183 A CB 0.601 19.599 19.000 -0.003 0.000 1.182 183 A HN 0.524 nan 8.150 nan 0.000 0.501 184 R N 0.164 120.670 120.500 0.010 0.000 2.339 184 R HA -0.043 4.353 4.340 0.094 0.000 0.199 184 R C 0.168 176.483 176.300 0.024 0.000 1.018 184 R CA 1.308 57.418 56.100 0.016 0.000 1.036 184 R CB -0.227 30.103 30.300 0.051 0.000 0.899 184 R HN 0.878 nan 8.270 nan 0.000 0.473 185 N N -1.303 117.410 118.700 0.022 0.000 2.118 185 N HA 0.126 4.923 4.740 0.094 0.000 0.226 185 N C 0.108 175.628 175.510 0.017 0.000 1.305 185 N CA -0.285 52.780 53.050 0.025 0.000 0.890 185 N CB 0.579 39.081 38.487 0.026 0.000 1.118 185 N HN -0.114 nan 8.380 nan 0.000 0.511 186 A N 2.345 125.173 122.820 0.012 0.000 2.504 186 A HA 0.139 4.516 4.320 0.094 0.000 0.242 186 A C -1.124 176.464 177.584 0.007 0.000 1.100 186 A CA -0.537 51.498 52.037 -0.003 0.000 0.786 186 A CB -0.093 18.906 19.000 -0.003 0.000 1.050 186 A HN 0.005 nan 8.150 nan 0.000 0.512 187 P HA -0.150 nan 4.420 nan 0.000 0.215 187 P C 0.206 177.577 177.300 0.118 0.000 1.157 187 P CA 1.356 64.431 63.100 -0.042 0.000 0.874 187 P CB -0.069 31.510 31.700 -0.202 0.000 0.790 188 Y N 0.109 120.416 120.300 0.011 0.000 2.873 188 Y HA 0.240 4.847 4.550 0.094 0.000 0.375 188 Y C 1.046 176.962 175.900 0.026 0.000 1.070 188 Y CA -1.032 57.084 58.100 0.027 0.000 1.644 188 Y CB -1.475 36.997 38.460 0.020 0.000 1.495 188 Y HN -0.050 nan 8.280 nan 0.000 0.494 189 S N -1.367 114.434 115.700 0.168 0.000 2.607 189 S HA 0.875 5.401 4.470 0.094 0.000 0.303 189 S C 0.348 174.984 174.600 0.060 0.000 1.086 189 S CA -0.143 58.109 58.200 0.086 0.000 0.995 189 S CB 2.395 65.626 63.200 0.052 0.000 1.084 189 S HN 0.771 nan 8.310 nan 0.000 0.507 190 G N 1.180 109.974 108.800 -0.009 0.000 2.782 190 G HA2 -0.237 3.780 3.960 0.094 0.000 0.228 190 G HA3 -0.237 3.780 3.960 0.094 0.000 0.228 190 G C -0.038 174.828 174.900 -0.057 0.000 1.372 190 G CA 0.256 45.308 45.100 -0.080 0.000 0.862 190 G HN 0.917 nan 8.290 nan 0.000 0.547 191 Y N 0.396 120.723 120.300 0.045 0.000 2.097 191 Y HA -0.081 4.526 4.550 0.094 0.000 0.282 191 Y C 3.451 179.372 175.900 0.035 0.000 1.152 191 Y CA 2.395 60.501 58.100 0.011 0.000 1.136 191 Y CB -0.824 37.598 38.460 -0.064 0.000 0.975 191 Y HN 0.459 nan 8.280 nan 0.000 0.498 192 S N -0.164 115.674 115.700 0.230 0.000 2.368 192 S HA -0.160 4.366 4.470 0.094 0.000 0.225 192 S C 2.412 177.219 174.600 0.346 0.000 1.030 192 S CA 1.120 59.469 58.200 0.248 0.000 0.999 192 S CB -1.088 62.241 63.200 0.214 0.000 0.844 192 S HN 0.664 nan 8.310 nan 0.000 0.459 193 G N 1.594 110.542 108.800 0.247 0.000 2.459 193 G HA2 -0.161 3.855 3.960 0.094 0.000 0.217 193 G HA3 -0.161 3.855 3.960 0.094 0.000 0.217 193 G C 1.579 176.560 174.900 0.135 0.000 1.183 193 G CA 1.005 46.262 45.100 0.261 0.000 0.776 193 G HN 0.592 nan 8.290 nan 0.000 0.552 194 A N 0.028 122.890 122.820 0.069 0.000 2.024 194 A HA 0.027 4.403 4.320 0.094 0.000 0.220 194 A C 2.126 179.640 177.584 -0.116 0.000 1.164 194 A CA 1.717 53.723 52.037 -0.050 0.000 0.643 194 A CB -0.468 18.530 19.000 -0.003 0.000 0.806 194 A HN 0.472 nan 8.150 nan 0.000 0.451 195 F N 0.141 119.992 119.950 -0.165 0.000 2.098 195 F HA -0.067 4.517 4.527 0.094 0.000 0.294 195 F C 2.168 177.769 175.800 -0.333 0.000 1.107 195 F CA 2.057 59.884 58.000 -0.287 0.000 1.234 195 F CB -0.662 38.144 39.000 -0.324 0.000 1.002 195 F HN 0.350 nan 8.300 nan 0.000 0.472 196 H N -1.089 117.814 119.070 -0.277 0.000 2.422 196 H HA -0.199 4.413 4.556 0.094 0.000 0.298 196 H C 2.570 177.584 175.328 -0.523 0.000 1.098 196 H CA 1.814 57.663 56.048 -0.332 0.000 1.315 196 H CB -0.861 28.926 29.762 0.041 0.000 1.382 196 H HN 0.510 nan 8.280 nan 0.000 0.523 197 c N 0.560 118.695 118.600 -0.776 0.000 2.413 197 c HA -0.107 4.520 4.570 0.094 0.000 0.276 197 c C 2.635 176.387 174.090 -0.563 0.000 1.248 197 c CA 0.894 56.503 56.329 -1.200 0.000 1.742 197 c CB -1.273 40.566 42.510 -1.118 0.000 2.017 197 c HN 0.660 nan 8.230 nan 0.000 0.481 198 L N 1.158 122.085 121.223 -0.493 0.000 2.072 198 L HA -0.084 4.312 4.340 0.094 0.000 0.205 198 L C 2.577 179.252 176.870 -0.325 0.000 1.079 198 L CA 2.468 57.087 54.840 -0.368 0.000 0.752 198 L CB -1.308 40.522 42.059 -0.382 0.000 0.906 198 L HN 0.493 nan 8.230 nan 0.000 0.436 199 K N 0.190 120.288 120.400 -0.504 0.000 2.020 199 K HA -0.210 4.167 4.320 0.094 0.000 0.212 199 K C 0.938 177.451 176.600 -0.146 0.000 1.050 199 K CA 2.048 58.127 56.287 -0.348 0.000 0.929 199 K CB -0.109 32.077 32.500 -0.524 0.000 0.714 199 K HN 0.354 nan 8.250 nan 0.000 0.443 200 D N -0.229 120.104 120.400 -0.113 0.000 2.396 200 D HA 0.049 4.746 4.640 0.094 0.000 0.255 200 D C 0.920 177.209 176.300 -0.018 0.000 1.224 200 D CA 0.937 54.931 54.000 -0.011 0.000 0.894 200 D CB -0.097 40.761 40.800 0.097 0.000 0.939 200 D HN 0.592 nan 8.370 nan 0.000 0.506 201 G N 1.444 110.212 108.800 -0.053 0.000 2.238 201 G HA2 -0.411 3.606 3.960 0.094 0.000 0.270 201 G HA3 -0.411 3.606 3.960 0.094 0.000 0.270 201 G C 1.380 176.259 174.900 -0.035 0.000 0.977 201 G CA 0.377 45.456 45.100 -0.035 0.000 0.639 201 G HN 0.276 nan 8.290 nan 0.000 0.544 202 K N 0.857 121.231 120.400 -0.043 0.000 2.519 202 K HA 0.167 4.544 4.320 0.094 0.000 0.196 202 K C 1.282 177.839 176.600 -0.070 0.000 1.041 202 K CA 1.063 57.335 56.287 -0.025 0.000 0.954 202 K CB -0.259 32.259 32.500 0.029 0.000 0.774 202 K HN 1.024 nan 8.250 nan 0.000 0.480 203 G N 0.166 108.899 108.800 -0.112 0.000 2.759 203 G HA2 0.174 4.190 3.960 0.094 0.000 0.297 203 G HA3 0.174 4.190 3.960 0.094 0.000 0.297 203 G C -0.686 174.150 174.900 -0.107 0.000 1.434 203 G CA -0.582 44.437 45.100 -0.135 0.000 0.980 203 G HN -0.181 nan 8.290 nan 0.000 0.531 204 D N -0.384 119.968 120.400 -0.080 0.000 2.355 204 D HA 0.092 4.789 4.640 0.094 0.000 0.218 204 D C 0.761 177.107 176.300 0.078 0.000 1.004 204 D CA 1.046 55.070 54.000 0.039 0.000 0.880 204 D CB 0.859 41.655 40.800 -0.007 0.000 0.911 204 D HN 0.260 nan 8.370 nan 0.000 0.528 205 V N -0.912 118.920 119.914 -0.137 0.000 3.077 205 V HA 0.710 4.886 4.120 0.094 0.000 0.299 205 V C -0.938 174.855 176.094 -0.501 0.000 1.276 205 V CA -1.405 60.715 62.300 -0.300 0.000 0.993 205 V CB 1.924 33.482 31.823 -0.441 0.000 1.076 205 V HN -0.047 nan 8.190 nan 0.000 0.434 206 A N 2.230 124.715 122.820 -0.559 0.000 2.356 206 A HA 0.924 5.300 4.320 0.094 0.000 0.310 206 A C -1.425 175.796 177.584 -0.605 0.000 1.075 206 A CA -0.347 51.401 52.037 -0.482 0.000 0.746 206 A CB 1.082 19.918 19.000 -0.273 0.000 1.221 206 A HN 0.721 nan 8.150 nan 0.000 0.443 207 F N 2.856 122.650 119.950 -0.260 0.000 2.293 207 F HA 0.488 5.071 4.527 0.094 0.000 0.370 207 F C 0.627 176.378 175.800 -0.080 0.000 1.090 207 F CA -0.227 57.636 58.000 -0.228 0.000 1.133 207 F CB 1.430 40.292 39.000 -0.231 0.000 1.360 207 F HN 0.548 nan 8.300 nan 0.000 0.489 208 V N -0.052 119.910 119.914 0.080 0.000 3.105 208 V HA 0.665 4.841 4.120 0.094 0.000 0.311 208 V C -0.746 175.462 176.094 0.189 0.000 1.282 208 V CA -1.461 60.964 62.300 0.208 0.000 1.065 208 V CB 1.873 33.782 31.823 0.143 0.000 1.136 208 V HN 0.480 nan 8.190 nan 0.000 0.469 209 K N -0.026 120.460 120.400 0.143 0.000 2.098 209 K HA 0.424 4.801 4.320 0.094 0.000 0.258 209 K C 1.189 177.651 176.600 -0.229 0.000 0.973 209 K CA 0.074 56.343 56.287 -0.030 0.000 0.898 209 K CB 0.868 33.171 32.500 -0.328 0.000 1.057 209 K HN 0.938 nan 8.250 nan 0.000 0.447 210 H N 0.464 119.428 119.070 -0.176 0.000 2.538 210 H HA -0.165 4.448 4.556 0.094 0.000 0.295 210 H C 0.885 175.882 175.328 -0.550 0.000 1.095 210 H CA 1.911 57.711 56.048 -0.412 0.000 1.216 210 H CB -0.394 28.973 29.762 -0.659 0.000 1.355 210 H HN 0.845 nan 8.280 nan 0.000 0.567 211 T N -2.943 111.076 114.554 -0.891 0.000 2.990 211 T HA 0.039 4.446 4.350 0.094 0.000 0.249 211 T C 1.747 176.141 174.700 -0.511 0.000 1.039 211 T CA 0.571 62.254 62.100 -0.694 0.000 1.036 211 T CB -0.361 68.039 68.868 -0.781 0.000 0.994 211 T HN 0.279 nan 8.240 nan 0.000 0.489 212 T N 2.779 117.036 114.554 -0.494 0.000 2.594 212 T HA -0.182 4.225 4.350 0.094 0.000 0.266 212 T C 1.885 176.259 174.700 -0.543 0.000 1.070 212 T CA 2.029 63.885 62.100 -0.407 0.000 1.166 212 T CB -0.998 67.723 68.868 -0.245 0.000 0.862 212 T HN 0.279 nan 8.240 nan 0.000 0.436 213 V N 1.822 121.401 119.914 -0.557 0.000 2.568 213 V HA -0.175 4.002 4.120 0.094 0.000 0.253 213 V C 2.348 178.113 176.094 -0.549 0.000 1.072 213 V CA 1.833 63.687 62.300 -0.743 0.000 1.084 213 V CB -0.800 30.760 31.823 -0.438 0.000 0.676 213 V HN 0.461 nan 8.190 nan 0.000 0.469 214 N N 0.726 119.200 118.700 -0.377 0.000 2.250 214 N HA -0.122 4.674 4.740 0.094 0.000 0.181 214 N C 1.579 176.938 175.510 -0.252 0.000 1.017 214 N CA 1.044 53.939 53.050 -0.258 0.000 0.866 214 N CB -0.009 38.355 38.487 -0.205 0.000 0.985 214 N HN 0.703 nan 8.380 nan 0.000 0.429 215 E N -1.207 118.817 120.200 -0.293 0.000 2.403 215 E HA 0.120 4.526 4.350 0.094 0.000 0.187 215 E C 0.179 176.655 176.600 -0.206 0.000 1.073 215 E CA 0.148 56.416 56.400 -0.220 0.000 0.888 215 E CB 0.160 29.732 29.700 -0.213 0.000 1.035 215 E HN 0.328 nan 8.360 nan 0.000 0.471 216 N N 0.384 118.890 118.700 -0.324 0.000 2.249 216 N HA 0.137 4.934 4.740 0.094 0.000 0.239 216 N C -0.148 175.242 175.510 -0.201 0.000 1.185 216 N CA 0.637 53.508 53.050 -0.299 0.000 0.825 216 N CB 1.579 39.632 38.487 -0.725 0.000 1.372 216 N HN 0.149 nan 8.380 nan 0.000 0.472 217 A N 1.179 123.824 122.820 -0.291 0.000 3.464 217 A HA 0.437 4.813 4.320 0.094 0.000 0.243 217 A C -2.288 175.268 177.584 -0.045 0.000 1.100 217 A CA -0.610 51.394 52.037 -0.055 0.000 0.957 217 A CB 0.581 19.675 19.000 0.157 0.000 1.340 217 A HN -0.151 nan 8.150 nan 0.000 0.645 218 P HA -0.202 nan 4.420 nan 0.000 0.213 218 P C 0.745 178.049 177.300 0.006 0.000 1.176 218 P CA 1.684 64.760 63.100 -0.040 0.000 0.919 218 P CB 0.168 31.844 31.700 -0.039 0.000 0.791 219 D N -1.178 119.233 120.400 0.018 0.000 2.351 219 D HA -0.130 4.566 4.640 0.094 0.000 0.216 219 D C 0.935 177.261 176.300 0.044 0.000 0.968 219 D CA 0.980 54.996 54.000 0.027 0.000 0.899 219 D CB -0.313 40.502 40.800 0.024 0.000 0.907 219 D HN 0.315 nan 8.370 nan 0.000 0.514 220 Q N -0.361 119.486 119.800 0.079 0.000 2.157 220 Q HA 0.185 4.582 4.340 0.094 0.000 0.229 220 Q C 1.285 177.384 176.000 0.164 0.000 0.827 220 Q CA -0.131 55.733 55.803 0.102 0.000 1.055 220 Q CB 0.766 29.589 28.738 0.142 0.000 1.157 220 Q HN 0.027 nan 8.270 nan 0.000 0.482 221 K N 1.169 121.651 120.400 0.137 0.000 2.103 221 K HA -0.181 4.196 4.320 0.094 0.000 0.207 221 K C 1.339 178.018 176.600 0.132 0.000 1.048 221 K CA 1.675 58.062 56.287 0.167 0.000 0.930 221 K CB 0.161 32.707 32.500 0.076 0.000 0.716 221 K HN 0.406 nan 8.250 nan 0.000 0.444 222 D N 0.367 120.797 120.400 0.050 0.000 2.351 222 D HA -0.190 4.506 4.640 0.094 0.000 0.216 222 D C 0.513 176.778 176.300 -0.059 0.000 0.968 222 D CA 1.085 55.087 54.000 0.003 0.000 0.899 222 D CB -0.143 40.652 40.800 -0.009 0.000 0.907 222 D HN 0.342 nan 8.370 nan 0.000 0.514 223 E N -1.181 118.935 120.200 -0.140 0.000 2.437 223 E HA 0.099 4.506 4.350 0.094 0.000 0.189 223 E C -0.613 175.580 176.600 -0.678 0.000 1.054 223 E CA -0.140 56.032 56.400 -0.380 0.000 0.874 223 E CB 0.190 29.609 29.700 -0.468 0.000 1.011 223 E HN 0.320 nan 8.360 nan 0.000 0.474 224 Y N -0.264 120.039 120.300 0.004 0.000 2.615 224 Y HA 0.414 5.020 4.550 0.094 0.000 0.341 224 Y C -0.023 175.871 175.900 -0.010 0.000 1.089 224 Y CA -1.100 57.002 58.100 0.003 0.000 1.049 224 Y CB 1.816 40.306 38.460 0.049 0.000 1.296 224 Y HN -0.187 nan 8.280 nan 0.000 0.470 225 E N 0.665 120.965 120.200 0.168 0.000 2.449 225 E HA 0.623 5.030 4.350 0.094 0.000 0.278 225 E C -1.668 174.974 176.600 0.069 0.000 0.992 225 E CA -0.974 55.473 56.400 0.078 0.000 0.807 225 E CB 2.851 32.558 29.700 0.011 0.000 1.350 225 E HN 0.358 nan 8.360 nan 0.000 0.462 226 L N 1.095 122.355 121.223 0.061 0.000 2.352 226 L HA 0.437 4.834 4.340 0.094 0.000 0.269 226 L C -0.787 176.138 176.870 0.091 0.000 1.034 226 L CA -1.079 53.806 54.840 0.076 0.000 0.806 226 L CB 0.858 42.979 42.059 0.103 0.000 1.244 226 L HN 0.244 nan 8.230 nan 0.000 0.447 227 L N 2.186 123.505 121.223 0.159 0.000 2.360 227 L HA 0.343 4.739 4.340 0.094 0.000 0.265 227 L C -0.273 176.810 176.870 0.353 0.000 1.066 227 L CA -0.312 54.664 54.840 0.226 0.000 0.929 227 L CB 0.104 42.336 42.059 0.288 0.000 1.306 227 L HN 0.635 nan 8.230 nan 0.000 0.434 228 c N 2.680 121.408 118.600 0.213 0.000 2.700 228 c HA 0.080 4.706 4.570 0.094 0.000 0.397 228 c C 2.331 176.461 174.090 0.067 0.000 1.301 228 c CA -0.734 55.694 56.329 0.166 0.000 2.219 228 c CB 0.265 42.824 42.510 0.081 0.000 2.699 228 c HN 0.762 nan 8.230 nan 0.000 0.669 229 L N 1.423 122.598 121.223 -0.079 0.000 2.141 229 L HA -0.109 4.288 4.340 0.094 0.000 0.209 229 L C 2.094 178.900 176.870 -0.107 0.000 1.094 229 L CA 1.603 56.308 54.840 -0.225 0.000 0.763 229 L CB -0.562 41.304 42.059 -0.321 0.000 0.908 229 L HN 0.822 nan 8.230 nan 0.000 0.437 230 D N -0.412 119.958 120.400 -0.051 0.000 2.358 230 D HA -0.003 4.693 4.640 0.094 0.000 0.241 230 D C 1.383 177.680 176.300 -0.006 0.000 1.094 230 D CA 0.845 54.828 54.000 -0.028 0.000 0.907 230 D CB 0.023 40.812 40.800 -0.019 0.000 0.893 230 D HN 0.323 nan 8.370 nan 0.000 0.528 231 G N -0.524 108.281 108.800 0.008 0.000 2.194 231 G HA2 -0.265 3.751 3.960 0.094 0.000 0.236 231 G HA3 -0.265 3.751 3.960 0.094 0.000 0.236 231 G C 0.453 175.376 174.900 0.038 0.000 0.987 231 G CA 0.326 45.446 45.100 0.032 0.000 0.635 231 G HN 0.830 nan 8.290 nan 0.000 0.520 232 S N -0.427 115.291 115.700 0.031 0.000 2.713 232 S HA 0.861 5.387 4.470 0.094 0.000 0.277 232 S C 0.095 174.715 174.600 0.034 0.000 1.168 232 S CA -0.581 57.634 58.200 0.025 0.000 0.994 232 S CB 1.837 65.046 63.200 0.014 0.000 1.054 232 S HN 0.534 nan 8.310 nan 0.000 0.555 233 R N 0.245 120.753 120.500 0.014 0.000 2.670 233 R HA 0.569 4.966 4.340 0.094 0.000 0.289 233 R C -0.983 175.325 176.300 0.013 0.000 0.965 233 R CA -0.625 55.481 56.100 0.010 0.000 0.899 233 R CB 1.926 32.208 30.300 -0.031 0.000 1.173 233 R HN 0.720 nan 8.270 nan 0.000 0.456 234 Q N 1.831 121.647 119.800 0.026 0.000 2.377 234 Q HA 0.344 4.741 4.340 0.094 0.000 0.279 234 Q C -2.615 173.406 176.000 0.035 0.000 1.049 234 Q CA -2.206 53.611 55.803 0.024 0.000 0.825 234 Q CB 3.409 32.161 28.738 0.024 0.000 1.401 234 Q HN 0.346 nan 8.270 nan 0.000 0.404 235 P HA -0.093 nan 4.420 nan 0.000 0.264 235 P C 0.808 178.147 177.300 0.066 0.000 1.183 235 P CA 0.259 63.384 63.100 0.042 0.000 0.763 235 P CB 0.810 32.526 31.700 0.027 0.000 0.807 236 V N 2.488 122.452 119.914 0.084 0.000 2.495 236 V HA -0.251 3.926 4.120 0.094 0.000 0.260 236 V C 1.824 178.019 176.094 0.167 0.000 1.097 236 V CA 2.099 64.461 62.300 0.104 0.000 1.105 236 V CB -0.980 30.888 31.823 0.076 0.000 0.678 236 V HN 0.618 nan 8.190 nan 0.000 0.469 237 D N -0.378 120.102 120.400 0.132 0.000 2.349 237 D HA -0.021 4.676 4.640 0.094 0.000 0.224 237 D C 0.934 177.253 176.300 0.032 0.000 1.029 237 D CA 0.309 54.403 54.000 0.157 0.000 0.879 237 D CB -0.082 40.767 40.800 0.081 0.000 0.906 237 D HN 0.469 nan 8.370 nan 0.000 0.528 238 N N 0.141 118.856 118.700 0.025 0.000 2.327 238 N HA -0.004 4.793 4.740 0.094 0.000 0.231 238 N C 1.089 176.545 175.510 -0.090 0.000 1.130 238 N CA -0.182 52.820 53.050 -0.080 0.000 0.845 238 N CB -0.290 38.178 38.487 -0.031 0.000 1.073 238 N HN 0.384 nan 8.380 nan 0.000 0.496 239 Y N 0.080 120.345 120.300 -0.058 0.000 2.241 239 Y HA -0.119 4.487 4.550 0.094 0.000 0.286 239 Y C 1.578 177.292 175.900 -0.310 0.000 1.166 239 Y CA 1.008 59.038 58.100 -0.116 0.000 1.203 239 Y CB -0.384 38.048 38.460 -0.046 0.000 0.977 239 Y HN -0.066 nan 8.280 nan 0.000 0.529 240 K N 0.302 120.333 120.400 -0.615 0.000 2.097 240 K HA -0.076 4.301 4.320 0.094 0.000 0.205 240 K C 1.528 177.942 176.600 -0.310 0.000 1.050 240 K CA 1.840 57.787 56.287 -0.568 0.000 0.938 240 K CB -0.504 31.700 32.500 -0.494 0.000 0.718 240 K HN 0.586 nan 8.250 nan 0.000 0.442 241 T N -2.351 112.076 114.554 -0.212 0.000 3.251 241 T HA 0.201 4.607 4.350 0.094 0.000 0.259 241 T C 0.279 174.942 174.700 -0.060 0.000 0.998 241 T CA -0.598 61.433 62.100 -0.116 0.000 0.905 241 T CB -0.575 68.238 68.868 -0.092 0.000 1.067 241 T HN 0.217 nan 8.240 nan 0.000 0.569 242 c N 2.638 121.212 118.600 -0.044 0.000 2.656 242 c HA 0.474 5.101 4.570 0.094 0.000 0.339 242 c C -0.923 173.247 174.090 0.134 0.000 0.788 242 c CA -0.692 55.666 56.329 0.049 0.000 0.990 242 c CB -1.727 40.818 42.510 0.058 0.000 1.496 242 c HN 0.888 nan 8.230 nan 0.000 0.674 243 N N -0.326 118.467 118.700 0.155 0.000 2.831 243 N HA 0.740 5.537 4.740 0.094 0.000 0.276 243 N C -0.287 175.496 175.510 0.455 0.000 1.416 243 N CA -0.746 52.478 53.050 0.291 0.000 0.799 243 N CB 0.650 39.227 38.487 0.150 0.000 1.554 243 N HN 0.208 nan 8.380 nan 0.000 0.541 244 W N -0.694 120.667 121.300 0.103 0.000 3.058 244 W HA 0.744 5.460 4.660 0.094 0.000 0.306 244 W C 0.076 176.627 176.519 0.053 0.000 1.188 244 W CA 0.482 57.878 57.345 0.086 0.000 1.651 244 W CB -0.263 29.267 29.460 0.117 0.000 1.051 244 W HN 0.901 nan 8.180 nan 0.000 0.592 245 A N -0.146 122.842 122.820 0.280 0.000 2.402 245 A HA 0.612 4.988 4.320 0.094 0.000 0.295 245 A C -1.499 176.180 177.584 0.158 0.000 1.001 245 A CA -1.031 51.096 52.037 0.150 0.000 0.592 245 A CB 0.622 19.650 19.000 0.046 0.000 1.404 245 A HN -0.044 nan 8.150 nan 0.000 0.493 246 R N 0.131 120.641 120.500 0.017 0.000 2.513 246 R HA 0.713 5.109 4.340 0.094 0.000 0.301 246 R C -1.444 174.681 176.300 -0.291 0.000 0.968 246 R CA -0.379 55.654 56.100 -0.112 0.000 0.872 246 R CB 1.805 32.064 30.300 -0.069 0.000 1.177 246 R HN 0.861 nan 8.270 nan 0.000 0.444 247 V N 1.865 121.489 119.914 -0.483 0.000 3.126 247 V HA 0.680 4.857 4.120 0.094 0.000 0.314 247 V C -0.043 175.836 176.094 -0.357 0.000 1.138 247 V CA -1.316 60.667 62.300 -0.527 0.000 1.034 247 V CB 1.787 33.170 31.823 -0.733 0.000 1.075 247 V HN 0.928 nan 8.190 nan 0.000 0.442 248 A N 1.222 123.922 122.820 -0.200 0.000 2.488 248 A HA 0.672 5.048 4.320 0.094 0.000 0.249 248 A C 0.728 178.501 177.584 0.315 0.000 1.083 248 A CA 0.420 52.413 52.037 -0.074 0.000 0.768 248 A CB -0.148 18.639 19.000 -0.354 0.000 1.017 248 A HN 1.657 nan 8.150 nan 0.000 0.496 249 A N 2.687 125.828 122.820 0.536 0.000 2.475 249 A HA 0.293 4.670 4.320 0.094 0.000 0.239 249 A C 0.504 178.584 177.584 0.825 0.000 1.087 249 A CA -0.059 52.517 52.037 0.899 0.000 0.779 249 A CB -0.331 18.999 19.000 0.550 0.000 1.036 249 A HN 0.924 nan 8.150 nan 0.000 0.506 250 H N -0.456 118.962 119.070 0.579 0.000 2.852 250 H HA 0.343 4.955 4.556 0.094 0.000 0.362 250 H C 0.481 176.053 175.328 0.407 0.000 1.122 250 H CA 0.663 56.987 56.048 0.461 0.000 1.419 250 H CB 0.625 30.620 29.762 0.389 0.000 1.401 250 H HN 0.834 nan 8.280 nan 0.000 0.609 251 A N 2.306 125.387 122.820 0.435 0.000 2.498 251 A HA 0.424 4.801 4.320 0.094 0.000 0.298 251 A C -0.728 177.007 177.584 0.253 0.000 1.075 251 A CA -0.718 51.487 52.037 0.282 0.000 0.714 251 A CB 1.399 20.404 19.000 0.008 0.000 1.299 251 A HN 0.439 nan 8.150 nan 0.000 0.407 252 V N 2.247 122.321 119.914 0.267 0.000 2.408 252 V HA 0.414 4.590 4.120 0.094 0.000 0.267 252 V C 0.399 176.527 176.094 0.057 0.000 1.047 252 V CA -0.140 62.302 62.300 0.236 0.000 0.937 252 V CB 0.625 32.687 31.823 0.398 0.000 0.999 252 V HN 0.944 nan 8.190 nan 0.000 0.472 253 V N 2.833 122.734 119.914 -0.022 0.000 2.732 253 V HA 1.080 5.256 4.120 0.094 0.000 0.310 253 V C -0.004 176.031 176.094 -0.097 0.000 1.053 253 V CA -0.200 62.067 62.300 -0.056 0.000 0.957 253 V CB 1.429 33.227 31.823 -0.042 0.000 1.018 253 V HN 1.134 nan 8.190 nan 0.000 0.452 254 A N 3.521 126.298 122.820 -0.071 0.000 2.515 254 A HA 0.759 5.136 4.320 0.094 0.000 0.299 254 A C -0.453 177.105 177.584 -0.042 0.000 1.179 254 A CA -1.264 50.729 52.037 -0.072 0.000 0.656 254 A CB 1.147 20.109 19.000 -0.063 0.000 1.306 254 A HN 0.894 nan 8.150 nan 0.000 0.459 255 R N 0.406 120.886 120.500 -0.034 0.000 2.594 255 R HA 0.226 4.622 4.340 0.094 0.000 0.272 255 R C -1.047 175.244 176.300 -0.015 0.000 1.074 255 R CA -0.342 55.747 56.100 -0.019 0.000 1.105 255 R CB 0.412 30.702 30.300 -0.016 0.000 1.008 255 R HN 0.619 nan 8.270 nan 0.000 0.472 256 D N 2.464 122.856 120.400 -0.014 0.000 2.801 256 D HA 0.031 4.727 4.640 0.094 0.000 0.232 256 D C -0.902 175.391 176.300 -0.011 0.000 1.128 256 D CA -0.119 53.872 54.000 -0.016 0.000 1.003 256 D CB -0.407 40.382 40.800 -0.019 0.000 1.110 256 D HN 0.453 nan 8.370 nan 0.000 0.477 257 D N -1.964 118.434 120.400 -0.005 0.000 2.636 257 D HA 0.124 4.821 4.640 0.094 0.000 0.275 257 D C 1.169 177.474 176.300 0.009 0.000 1.130 257 D CA -0.835 53.166 54.000 0.000 0.000 1.031 257 D CB -0.091 40.709 40.800 0.000 0.000 1.451 257 D HN 0.103 nan 8.370 nan 0.000 0.505 258 N N -0.173 118.535 118.700 0.012 0.000 2.184 258 N HA -0.303 4.493 4.740 0.094 0.000 0.190 258 N C 1.311 176.842 175.510 0.035 0.000 1.011 258 N CA 0.520 53.583 53.050 0.022 0.000 0.867 258 N CB -0.063 38.436 38.487 0.020 0.000 0.993 258 N HN 0.118 nan 8.380 nan 0.000 0.433 259 K N 1.265 121.686 120.400 0.034 0.000 1.977 259 K HA -0.137 4.239 4.320 0.094 0.000 0.218 259 K C 2.192 178.836 176.600 0.073 0.000 1.051 259 K CA 1.173 57.489 56.287 0.049 0.000 0.953 259 K CB -1.007 31.515 32.500 0.037 0.000 0.727 259 K HN 0.140 nan 8.250 nan 0.000 0.445 260 V N 1.101 121.053 119.914 0.063 0.000 2.408 260 V HA -0.407 3.770 4.120 0.094 0.000 0.232 260 V C 2.337 178.515 176.094 0.139 0.000 1.032 260 V CA 2.818 65.167 62.300 0.082 0.000 1.099 260 V CB -0.893 30.953 31.823 0.039 0.000 0.912 260 V HN 0.473 nan 8.190 nan 0.000 0.483 261 E N -0.001 120.269 120.200 0.117 0.000 2.108 261 E HA -0.277 4.130 4.350 0.094 0.000 0.203 261 E C 1.631 178.367 176.600 0.227 0.000 1.022 261 E CA 2.332 58.829 56.400 0.162 0.000 0.823 261 E CB -0.514 29.252 29.700 0.109 0.000 0.744 261 E HN 0.790 nan 8.360 nan 0.000 0.456 262 D N -0.696 119.807 120.400 0.172 0.000 2.084 262 D HA -0.112 4.584 4.640 0.094 0.000 0.194 262 D C 2.011 178.447 176.300 0.227 0.000 0.990 262 D CA 1.362 55.464 54.000 0.170 0.000 0.826 262 D CB -0.225 40.649 40.800 0.124 0.000 0.971 262 D HN 0.248 nan 8.370 nan 0.000 0.453 263 I N 0.378 121.093 120.570 0.242 0.000 2.113 263 I HA -0.304 3.922 4.170 0.094 0.000 0.242 263 I C 2.415 178.776 176.117 0.406 0.000 1.064 263 I CA 1.193 62.685 61.300 0.320 0.000 1.320 263 I CB -0.389 37.785 38.000 0.289 0.000 1.028 263 I HN 0.326 nan 8.210 nan 0.000 0.406 264 W N 1.871 123.283 121.300 0.188 0.000 2.313 264 W HA -0.286 4.431 4.660 0.095 0.000 0.293 264 W C 2.443 179.051 176.519 0.147 0.000 1.216 264 W CA 1.806 59.248 57.345 0.162 0.000 1.223 264 W CB -0.139 29.382 29.460 0.103 0.000 1.138 264 W HN 0.148 nan 8.180 nan 0.000 0.535 265 S N 0.704 116.430 115.700 0.043 0.000 2.368 265 S HA -0.230 4.297 4.470 0.094 0.000 0.224 265 S C 1.440 175.976 174.600 -0.107 0.000 1.029 265 S CA 1.597 59.730 58.200 -0.111 0.000 0.988 265 S CB -1.090 62.135 63.200 0.041 0.000 0.838 265 S HN 0.417 nan 8.310 nan 0.000 0.462 266 F N 2.449 122.380 119.950 -0.031 0.000 2.102 266 F HA -0.030 4.553 4.527 0.093 0.000 0.298 266 F C 1.796 177.575 175.800 -0.036 0.000 1.105 266 F CA 1.272 59.273 58.000 0.002 0.000 1.239 266 F CB -0.370 38.687 39.000 0.096 0.000 0.991 266 F HN 0.063 nan 8.300 nan 0.000 0.474 267 L N -0.716 120.543 121.223 0.060 0.000 2.141 267 L HA -0.177 4.220 4.340 0.094 0.000 0.209 267 L C 2.711 179.355 176.870 -0.377 0.000 1.094 267 L CA 1.268 56.079 54.840 -0.049 0.000 0.763 267 L CB -0.888 41.329 42.059 0.263 0.000 0.908 267 L HN 0.258 nan 8.230 nan 0.000 0.437 268 S N -0.145 115.168 115.700 -0.646 0.000 2.345 268 S HA -0.167 4.360 4.470 0.094 0.000 0.219 268 S C 2.102 176.420 174.600 -0.471 0.000 1.031 268 S CA 1.127 58.866 58.200 -0.768 0.000 0.984 268 S CB 0.018 62.562 63.200 -1.093 0.000 0.874 268 S HN 0.249 nan 8.310 nan 0.000 0.451 269 K N 0.555 120.697 120.400 -0.429 0.000 2.097 269 K HA 0.034 4.410 4.320 0.094 0.000 0.205 269 K C 2.173 178.525 176.600 -0.413 0.000 1.050 269 K CA 0.995 57.065 56.287 -0.362 0.000 0.938 269 K CB -0.393 31.924 32.500 -0.305 0.000 0.718 269 K HN 0.435 nan 8.250 nan 0.000 0.442 270 A N 1.149 123.666 122.820 -0.506 0.000 2.070 270 A HA -0.175 4.201 4.320 0.094 0.000 0.220 270 A C 1.952 179.380 177.584 -0.260 0.000 1.159 270 A CA 1.118 52.912 52.037 -0.405 0.000 0.656 270 A CB -0.199 18.435 19.000 -0.611 0.000 0.800 270 A HN 0.330 nan 8.150 nan 0.000 0.453 271 Q N 0.037 119.661 119.800 -0.293 0.000 1.946 271 Q HA -0.124 4.273 4.340 0.094 0.000 0.199 271 Q C 2.633 178.491 176.000 -0.237 0.000 0.979 271 Q CA 1.832 57.493 55.803 -0.235 0.000 0.834 271 Q CB -0.421 28.224 28.738 -0.156 0.000 0.899 271 Q HN 0.809 nan 8.270 nan 0.000 0.431 272 S N 1.918 117.477 115.700 -0.235 0.000 2.372 272 S HA -0.207 4.319 4.470 0.094 0.000 0.227 272 S C 1.444 175.858 174.600 -0.310 0.000 1.044 272 S CA 1.766 59.832 58.200 -0.223 0.000 1.050 272 S CB -0.599 62.480 63.200 -0.202 0.000 0.901 272 S HN 0.271 nan 8.310 nan 0.000 0.447 273 D N 0.856 120.972 120.400 -0.473 0.000 2.219 273 D HA 0.018 4.714 4.640 0.094 0.000 0.205 273 D C 0.342 176.064 176.300 -0.963 0.000 0.970 273 D CA 0.922 54.453 54.000 -0.781 0.000 0.851 273 D CB -0.200 39.935 40.800 -1.110 0.000 0.943 273 D HN 0.563 nan 8.370 nan 0.000 0.488 274 F N -0.439 119.383 119.950 -0.212 0.000 2.811 274 F HA 0.356 4.939 4.527 0.094 0.000 0.342 274 F C 1.389 176.930 175.800 -0.432 0.000 1.203 274 F CA -0.899 56.937 58.000 -0.273 0.000 1.173 274 F CB 0.211 39.130 39.000 -0.136 0.000 1.094 274 F HN -0.240 nan 8.300 nan 0.000 0.510 275 G N 0.306 108.960 108.800 -0.244 0.000 2.447 275 G HA2 0.190 4.206 3.960 0.094 0.000 0.269 275 G HA3 0.190 4.206 3.960 0.094 0.000 0.269 275 G C 1.195 176.016 174.900 -0.132 0.000 1.455 275 G CA 0.028 44.991 45.100 -0.227 0.000 1.061 275 G HN -0.003 nan 8.290 nan 0.000 0.545 276 V N 0.042 119.989 119.914 0.055 0.000 2.323 276 V HA -0.063 4.113 4.120 0.094 0.000 0.244 276 V C 2.166 178.285 176.094 0.041 0.000 1.041 276 V CA 2.016 64.386 62.300 0.117 0.000 1.025 276 V CB -0.326 31.589 31.823 0.154 0.000 0.656 276 V HN 0.540 nan 8.190 nan 0.000 0.451 277 D N -0.228 120.175 120.400 0.005 0.000 2.349 277 D HA 0.020 4.716 4.640 0.094 0.000 0.224 277 D C 1.095 177.364 176.300 -0.052 0.000 1.029 277 D CA 0.275 54.268 54.000 -0.011 0.000 0.879 277 D CB -0.115 40.678 40.800 -0.013 0.000 0.906 277 D HN 0.379 nan 8.370 nan 0.000 0.528 278 T N -0.111 114.377 114.554 -0.111 0.000 2.788 278 T HA -0.053 4.354 4.350 0.094 0.000 0.333 278 T C 1.264 175.894 174.700 -0.117 0.000 1.090 278 T CA 0.531 62.534 62.100 -0.161 0.000 1.094 278 T CB 0.847 69.552 68.868 -0.270 0.000 0.999 278 T HN 0.000 nan 8.240 nan 0.000 0.549 279 K N 0.747 121.095 120.400 -0.087 0.000 2.435 279 K HA 0.189 4.566 4.320 0.094 0.000 0.199 279 K C 0.974 177.575 176.600 0.001 0.000 1.153 279 K CA -0.144 56.125 56.287 -0.030 0.000 0.974 279 K CB 0.362 32.849 32.500 -0.021 0.000 0.997 279 K HN 0.521 nan 8.250 nan 0.000 0.547 280 S N 1.526 117.232 115.700 0.010 0.000 2.559 280 S HA -0.083 4.444 4.470 0.094 0.000 0.282 280 S C 0.512 175.176 174.600 0.107 0.000 1.336 280 S CA -0.083 58.180 58.200 0.106 0.000 1.037 280 S CB 0.492 63.866 63.200 0.290 0.000 0.853 280 S HN 0.088 nan 8.310 nan 0.000 0.523 281 D N 1.356 121.846 120.400 0.149 0.000 2.350 281 D HA 0.086 4.783 4.640 0.094 0.000 0.216 281 D C -0.070 176.382 176.300 0.253 0.000 0.968 281 D CA 0.737 54.841 54.000 0.173 0.000 0.894 281 D CB -0.154 40.723 40.800 0.128 0.000 0.909 281 D HN 0.465 nan 8.370 nan 0.000 0.520 282 F N 0.589 120.568 119.950 0.049 0.000 2.404 282 F HA 0.354 4.938 4.527 0.094 0.000 0.339 282 F C -0.337 175.424 175.800 -0.066 0.000 1.105 282 F CA -0.793 57.192 58.000 -0.024 0.000 1.087 282 F CB 0.774 39.612 39.000 -0.270 0.000 1.143 282 F HN -0.174 nan 8.300 nan 0.000 0.491 283 H N 5.693 124.070 119.070 -1.154 0.000 2.538 283 H HA 0.342 4.954 4.556 0.094 0.000 0.353 283 H C 0.319 174.918 175.328 -1.215 0.000 1.109 283 H CA -0.656 54.870 56.048 -0.869 0.000 1.192 283 H CB 1.983 31.496 29.762 -0.415 0.000 1.555 283 H HN 0.662 nan 8.280 nan 0.000 0.518 284 L N 1.812 122.593 121.223 -0.737 0.000 2.127 284 L HA 0.226 4.622 4.340 0.094 0.000 0.203 284 L C -0.453 176.240 176.870 -0.295 0.000 1.080 284 L CA 1.285 55.781 54.840 -0.573 0.000 0.768 284 L CB 0.038 41.632 42.059 -0.775 0.000 0.924 284 L HN 0.371 nan 8.230 nan 0.000 0.444 285 F N -0.043 119.893 119.950 -0.024 0.000 2.411 285 F HA 0.610 5.194 4.527 0.094 0.000 0.352 285 F C 1.401 177.202 175.800 0.001 0.000 1.123 285 F CA -1.076 56.935 58.000 0.018 0.000 1.044 285 F CB 0.129 39.122 39.000 -0.011 0.000 1.135 285 F HN 0.206 nan 8.300 nan 0.000 0.461 286 G N 4.188 113.081 108.800 0.155 0.000 2.699 286 G HA2 -0.291 3.725 3.960 0.094 0.000 0.347 286 G HA3 -0.291 3.725 3.960 0.094 0.000 0.347 286 G C -2.117 172.729 174.900 -0.090 0.000 1.225 286 G CA -0.032 45.083 45.100 0.025 0.000 0.973 286 G HN 0.536 nan 8.290 nan 0.000 0.551 287 P HA 0.253 nan 4.420 nan 0.000 0.273 287 P C -1.957 175.293 177.300 -0.083 0.000 1.250 287 P CA -0.521 62.507 63.100 -0.119 0.000 0.793 287 P CB 0.275 31.841 31.700 -0.222 0.000 1.011 288 P HA 0.154 nan 4.420 nan 0.000 0.317 288 P C 0.395 177.650 177.300 -0.075 0.000 1.316 288 P CA 0.565 63.620 63.100 -0.075 0.000 0.744 288 P CB -0.402 31.242 31.700 -0.092 0.000 1.521 289 G N -1.413 107.338 108.800 -0.082 0.000 2.756 289 G HA2 -0.155 3.862 3.960 0.094 0.000 0.678 289 G HA3 -0.155 3.862 3.960 0.094 0.000 0.678 289 G C -0.700 174.174 174.900 -0.042 0.000 1.349 289 G CA -0.450 44.610 45.100 -0.067 0.000 0.847 289 G HN 0.661 nan 8.290 nan 0.000 0.548 290 K N 0.309 120.696 120.400 -0.022 0.000 2.494 290 K HA 0.408 4.785 4.320 0.094 0.000 0.273 290 K C 0.574 177.188 176.600 0.024 0.000 0.970 290 K CA 1.421 57.723 56.287 0.025 0.000 0.963 290 K CB 0.384 32.908 32.500 0.040 0.000 0.913 290 K HN 0.892 nan 8.250 nan 0.000 0.502 291 K N 0.990 121.419 120.400 0.049 0.000 3.957 291 K HA -0.026 4.351 4.320 0.094 0.000 0.464 291 K C -1.933 174.670 176.600 0.005 0.000 1.065 291 K CA -0.780 55.518 56.287 0.019 0.000 0.865 291 K CB 0.394 32.895 32.500 0.001 0.000 1.556 291 K HN 0.564 nan 8.250 nan 0.000 0.597 292 D N 1.553 121.943 120.400 -0.017 0.000 2.371 292 D HA 0.155 4.852 4.640 0.094 0.000 0.256 292 D C -1.808 174.471 176.300 -0.034 0.000 1.193 292 D CA -1.729 52.243 54.000 -0.046 0.000 0.881 292 D CB 1.442 42.223 40.800 -0.033 0.000 1.143 292 D HN 0.162 nan 8.370 nan 0.000 0.473 293 P HA -0.166 nan 4.420 nan 0.000 0.216 293 P C 1.341 178.656 177.300 0.024 0.000 1.150 293 P CA 0.721 63.825 63.100 0.007 0.000 0.843 293 P CB 0.294 31.995 31.700 0.001 0.000 0.787 294 V N -1.242 118.672 119.914 0.000 0.000 3.186 294 V HA -0.145 4.031 4.120 0.094 0.000 0.270 294 V C 1.796 177.898 176.094 0.014 0.000 1.149 294 V CA 1.414 63.718 62.300 0.007 0.000 1.160 294 V CB -1.102 30.715 31.823 -0.010 0.000 0.758 294 V HN 0.178 nan 8.190 nan 0.000 0.516 295 L N -1.234 119.997 121.223 0.014 0.000 2.858 295 L HA 0.288 4.685 4.340 0.094 0.000 0.251 295 L C 0.494 177.379 176.870 0.025 0.000 1.149 295 L CA 0.023 54.873 54.840 0.017 0.000 0.955 295 L CB 0.039 42.101 42.059 0.006 0.000 1.289 295 L HN 0.195 nan 8.230 nan 0.000 0.542 296 K N 1.168 121.590 120.400 0.036 0.000 2.130 296 K HA 0.275 4.652 4.320 0.094 0.000 0.268 296 K C -0.675 175.965 176.600 0.066 0.000 0.983 296 K CA -0.714 55.599 56.287 0.044 0.000 0.893 296 K CB 1.063 33.593 32.500 0.050 0.000 1.066 296 K HN -0.036 nan 8.250 nan 0.000 0.450 297 D N 1.560 122.003 120.400 0.072 0.000 2.737 297 D HA -0.161 4.535 4.640 0.094 0.000 0.243 297 D C -0.821 175.537 176.300 0.098 0.000 1.109 297 D CA 0.744 54.804 54.000 0.100 0.000 0.702 297 D CB -1.311 39.566 40.800 0.129 0.000 1.068 297 D HN 0.405 nan 8.370 nan 0.000 0.432 298 L N 0.990 122.263 121.223 0.083 0.000 2.264 298 L HA 0.229 4.625 4.340 0.094 0.000 0.289 298 L C 1.572 178.459 176.870 0.027 0.000 1.044 298 L CA -0.831 54.044 54.840 0.057 0.000 0.807 298 L CB 1.091 43.178 42.059 0.047 0.000 1.192 298 L HN 0.049 nan 8.230 nan 0.000 0.425 299 L N 2.265 123.470 121.223 -0.030 0.000 3.888 299 L HA -0.331 4.065 4.340 0.094 0.000 0.362 299 L C -0.215 176.417 176.870 -0.397 0.000 0.963 299 L CA 2.022 56.714 54.840 -0.247 0.000 2.926 299 L CB -1.544 40.242 42.059 -0.454 0.000 0.851 299 L HN 0.434 nan 8.230 nan 0.000 0.728 300 F N -0.117 119.946 119.950 0.189 0.000 2.565 300 F HA 0.503 5.087 4.527 0.094 0.000 0.313 300 F C 0.822 176.707 175.800 0.141 0.000 1.091 300 F CA -1.207 56.924 58.000 0.217 0.000 0.915 300 F CB 1.214 40.418 39.000 0.340 0.000 1.208 300 F HN -0.209 nan 8.300 nan 0.000 0.453 301 K N 2.014 122.565 120.400 0.251 0.000 2.436 301 K HA 0.047 4.424 4.320 0.094 0.000 0.275 301 K C 0.242 176.894 176.600 0.087 0.000 0.999 301 K CA -0.063 56.271 56.287 0.078 0.000 0.980 301 K CB 0.559 32.989 32.500 -0.117 0.000 0.919 301 K HN 0.494 nan 8.250 nan 0.000 0.484 302 D N 0.870 121.293 120.400 0.039 0.000 2.351 302 D HA -0.114 4.583 4.640 0.094 0.000 0.216 302 D C 1.178 177.463 176.300 -0.025 0.000 0.968 302 D CA 1.142 55.164 54.000 0.036 0.000 0.899 302 D CB -0.029 40.767 40.800 -0.008 0.000 0.907 302 D HN 0.497 nan 8.370 nan 0.000 0.514 303 S N -0.274 115.365 115.700 -0.101 0.000 2.562 303 S HA 0.272 4.799 4.470 0.094 0.000 0.221 303 S C 1.114 175.721 174.600 0.013 0.000 0.975 303 S CA -0.259 57.864 58.200 -0.129 0.000 0.918 303 S CB 0.130 63.108 63.200 -0.371 0.000 0.772 303 S HN 0.257 nan 8.310 nan 0.000 0.531 304 A N 2.024 124.787 122.820 -0.095 0.000 2.386 304 A HA 0.655 5.031 4.320 0.094 0.000 0.248 304 A C 0.942 178.131 177.584 -0.658 0.000 1.082 304 A CA -0.433 51.311 52.037 -0.487 0.000 0.789 304 A CB -0.058 18.450 19.000 -0.819 0.000 1.025 304 A HN 0.693 nan 8.150 nan 0.000 0.490 305 I N -2.676 117.491 120.570 -0.672 0.000 4.526 305 I HA 0.424 4.651 4.170 0.094 0.000 0.330 305 I C -0.070 175.875 176.117 -0.286 0.000 1.323 305 I CA -0.187 60.902 61.300 -0.352 0.000 1.218 305 I CB 0.297 38.223 38.000 -0.124 0.000 1.233 305 I HN 0.411 nan 8.210 nan 0.000 0.430 306 M N 0.919 120.204 119.600 -0.524 0.000 3.472 306 M HA 0.509 5.045 4.480 0.094 0.000 0.293 306 M C -2.084 174.092 176.300 -0.207 0.000 1.316 306 M CA -0.307 54.898 55.300 -0.158 0.000 0.857 306 M CB 2.899 35.484 32.600 -0.025 0.000 1.708 306 M HN -0.012 nan 8.290 nan 0.000 0.505 307 L N 1.381 122.630 121.223 0.044 0.000 2.409 307 L HA 0.520 4.916 4.340 0.094 0.000 0.272 307 L C -0.629 176.410 176.870 0.281 0.000 0.980 307 L CA -0.578 54.341 54.840 0.132 0.000 0.826 307 L CB 2.294 44.484 42.059 0.218 0.000 1.268 307 L HN 0.571 nan 8.230 nan 0.000 0.407 308 K N 3.201 123.746 120.400 0.241 0.000 2.213 308 K HA 0.405 4.781 4.320 0.094 0.000 0.270 308 K C -0.265 176.416 176.600 0.135 0.000 1.002 308 K CA -0.804 55.635 56.287 0.254 0.000 0.868 308 K CB 1.523 34.191 32.500 0.280 0.000 1.093 308 K HN 0.442 nan 8.250 nan 0.000 0.454 309 R N 2.552 122.919 120.500 -0.221 0.000 2.590 309 R HA 0.092 4.489 4.340 0.094 0.000 0.274 309 R C -1.125 174.940 176.300 -0.391 0.000 1.061 309 R CA -0.136 55.532 56.100 -0.720 0.000 1.081 309 R CB 0.620 30.101 30.300 -1.365 0.000 0.984 309 R HN 0.294 nan 8.270 nan 0.000 0.448 310 V N 7.938 127.579 119.914 -0.455 0.000 2.394 310 V HA 0.319 4.496 4.120 0.094 0.000 0.282 310 V C -1.945 173.841 176.094 -0.515 0.000 1.031 310 V CA -2.105 59.792 62.300 -0.671 0.000 0.881 310 V CB 1.385 32.870 31.823 -0.564 0.000 0.982 310 V HN 0.889 nan 8.190 nan 0.000 0.451 311 P HA 0.003 nan 4.420 nan 0.000 0.263 311 P C 0.883 178.046 177.300 -0.229 0.000 1.168 311 P CA 0.464 63.394 63.100 -0.283 0.000 0.759 311 P CB 0.460 32.037 31.700 -0.205 0.000 0.782 312 S N 1.895 117.497 115.700 -0.164 0.000 2.440 312 S HA -0.153 4.374 4.470 0.094 0.000 0.238 312 S C 1.585 176.128 174.600 -0.095 0.000 1.010 312 S CA 0.853 58.980 58.200 -0.122 0.000 0.972 312 S CB -0.526 62.620 63.200 -0.090 0.000 0.774 312 S HN 0.386 nan 8.310 nan 0.000 0.501 313 L N 1.057 122.227 121.223 -0.087 0.000 2.376 313 L HA 0.168 4.564 4.340 0.094 0.000 0.219 313 L C 0.762 177.598 176.870 -0.056 0.000 1.133 313 L CA 0.860 55.663 54.840 -0.061 0.000 0.816 313 L CB -0.445 41.585 42.059 -0.048 0.000 0.933 313 L HN 0.273 nan 8.230 nan 0.000 0.449 314 M N 1.089 120.640 119.600 -0.081 0.000 2.238 314 M HA 0.090 4.626 4.480 0.094 0.000 0.350 314 M C -0.440 175.835 176.300 -0.041 0.000 1.321 314 M CA 0.305 55.571 55.300 -0.057 0.000 1.097 314 M CB 0.242 32.771 32.600 -0.118 0.000 1.713 314 M HN 0.190 nan 8.290 nan 0.000 0.455 315 D N 1.323 121.727 120.400 0.007 0.000 2.490 315 D HA 0.321 5.017 4.640 0.094 0.000 0.232 315 D C 0.662 177.011 176.300 0.081 0.000 1.053 315 D CA -0.555 53.452 54.000 0.012 0.000 0.914 315 D CB 0.607 41.407 40.800 -0.000 0.000 1.431 315 D HN 0.531 nan 8.370 nan 0.000 0.483 316 S N 1.269 117.023 115.700 0.089 0.000 2.378 316 S HA -0.415 4.112 4.470 0.094 0.000 0.229 316 S C 1.724 176.513 174.600 0.314 0.000 1.052 316 S CA 1.956 60.279 58.200 0.206 0.000 1.084 316 S CB -0.818 62.486 63.200 0.172 0.000 0.950 316 S HN 0.708 nan 8.310 nan 0.000 0.440 317 Q N 0.054 119.979 119.800 0.207 0.000 2.197 317 Q HA -0.132 4.265 4.340 0.094 0.000 0.207 317 Q C 2.052 178.081 176.000 0.048 0.000 0.984 317 Q CA 1.428 57.251 55.803 0.034 0.000 0.869 317 Q CB -0.206 28.307 28.738 -0.375 0.000 0.906 317 Q HN 0.519 nan 8.270 nan 0.000 0.426 318 L N -0.512 120.770 121.223 0.099 0.000 2.072 318 L HA -0.103 4.293 4.340 0.094 0.000 0.205 318 L C 2.004 179.002 176.870 0.214 0.000 1.079 318 L CA 1.524 56.433 54.840 0.116 0.000 0.752 318 L CB -0.984 41.131 42.059 0.093 0.000 0.906 318 L HN 0.326 nan 8.230 nan 0.000 0.436 319 Y N 0.010 120.396 120.300 0.144 0.000 2.097 319 Y HA -0.274 4.332 4.550 0.093 0.000 0.282 319 Y C 2.326 178.370 175.900 0.241 0.000 1.152 319 Y CA 1.876 60.097 58.100 0.201 0.000 1.136 319 Y CB -0.329 38.249 38.460 0.196 0.000 0.975 319 Y HN 0.094 nan 8.280 nan 0.000 0.498 320 L N -0.581 120.830 121.223 0.313 0.000 2.141 320 L HA 0.088 4.485 4.340 0.094 0.000 0.209 320 L C 1.139 178.154 176.870 0.241 0.000 1.094 320 L CA 0.684 55.703 54.840 0.299 0.000 0.763 320 L CB -1.233 41.115 42.059 0.481 0.000 0.908 320 L HN 0.453 nan 8.230 nan 0.000 0.437 321 G N -1.250 107.683 108.800 0.222 0.000 2.712 321 G HA2 -0.267 3.749 3.960 0.094 0.000 0.686 321 G HA3 -0.267 3.749 3.960 0.094 0.000 0.686 321 G C -0.148 174.898 174.900 0.243 0.000 1.181 321 G CA -0.206 45.009 45.100 0.192 0.000 0.762 321 G HN 0.025 nan 8.290 nan 0.000 0.641 322 F N 1.184 121.186 119.950 0.087 0.000 2.126 322 F HA -0.047 4.537 4.527 0.094 0.000 0.299 322 F C 2.359 178.237 175.800 0.130 0.000 1.096 322 F CA 2.757 60.807 58.000 0.083 0.000 1.255 322 F CB 0.085 39.102 39.000 0.028 0.000 0.997 322 F HN 0.663 nan 8.300 nan 0.000 0.479 323 E N -0.530 119.772 120.200 0.170 0.000 2.017 323 E HA -0.239 4.167 4.350 0.094 0.000 0.193 323 E C 2.049 178.666 176.600 0.028 0.000 0.997 323 E CA 1.727 58.162 56.400 0.059 0.000 0.804 323 E CB -0.899 28.882 29.700 0.135 0.000 0.757 323 E HN 0.540 nan 8.360 nan 0.000 0.448 324 Y N -0.312 119.974 120.300 -0.024 0.000 2.181 324 Y HA -0.272 4.334 4.550 0.094 0.000 0.288 324 Y C 2.145 178.015 175.900 -0.051 0.000 1.146 324 Y CA 1.659 59.733 58.100 -0.043 0.000 1.164 324 Y CB -0.847 37.603 38.460 -0.017 0.000 0.982 324 Y HN 0.219 nan 8.280 nan 0.000 0.515 325 Y N 0.151 120.344 120.300 -0.178 0.000 2.256 325 Y HA -0.213 4.394 4.550 0.095 0.000 0.288 325 Y C 2.522 178.270 175.900 -0.253 0.000 1.155 325 Y CA 1.971 59.956 58.100 -0.192 0.000 1.203 325 Y CB -0.460 37.989 38.460 -0.019 0.000 0.980 325 Y HN 0.104 nan 8.280 nan 0.000 0.530 326 S N -0.364 115.240 115.700 -0.160 0.000 2.436 326 S HA -0.018 4.508 4.470 0.094 0.000 0.228 326 S C 2.211 176.692 174.600 -0.200 0.000 1.014 326 S CA 0.599 58.657 58.200 -0.237 0.000 0.950 326 S CB -0.440 62.442 63.200 -0.530 0.000 0.784 326 S HN 0.587 nan 8.310 nan 0.000 0.504 327 A N 1.987 124.673 122.820 -0.223 0.000 1.855 327 A HA 0.015 4.392 4.320 0.094 0.000 0.215 327 A C 1.979 179.385 177.584 -0.297 0.000 1.191 327 A CA 1.049 52.971 52.037 -0.192 0.000 0.613 327 A CB -0.751 18.182 19.000 -0.112 0.000 0.829 327 A HN 0.460 nan 8.150 nan 0.000 0.442 328 I N -0.150 120.095 120.570 -0.541 0.000 2.335 328 I HA -0.317 3.909 4.170 0.094 0.000 0.251 328 I C 2.744 178.534 176.117 -0.545 0.000 1.129 328 I CA 1.186 62.045 61.300 -0.735 0.000 1.402 328 I CB -0.391 36.796 38.000 -1.354 0.000 1.069 328 I HN 0.425 nan 8.210 nan 0.000 0.424 329 Q N 0.316 119.904 119.800 -0.353 0.000 1.990 329 Q HA -0.143 4.253 4.340 0.094 0.000 0.200 329 Q C 2.441 178.418 176.000 -0.039 0.000 0.980 329 Q CA 1.542 57.282 55.803 -0.103 0.000 0.832 329 Q CB -0.497 28.246 28.738 0.009 0.000 0.897 329 Q HN 0.388 nan 8.270 nan 0.000 0.427 330 S N 1.081 116.761 115.700 -0.033 0.000 2.429 330 S HA -0.209 4.317 4.470 0.094 0.000 0.251 330 S C 1.776 176.478 174.600 0.170 0.000 1.104 330 S CA 1.748 59.981 58.200 0.056 0.000 1.130 330 S CB -0.261 62.962 63.200 0.039 0.000 1.000 330 S HN 0.381 nan 8.310 nan 0.000 0.449 331 M N -0.417 119.214 119.600 0.052 0.000 2.563 331 M HA 0.147 4.684 4.480 0.094 0.000 0.231 331 M C 1.706 178.064 176.300 0.097 0.000 1.136 331 M CA 0.462 55.770 55.300 0.013 0.000 1.026 331 M CB -0.006 32.426 32.600 -0.281 0.000 1.597 331 M HN 0.108 nan 8.290 nan 0.000 0.495 332 R N 0.597 121.164 120.500 0.113 0.000 2.316 332 R HA 0.122 4.518 4.340 0.094 0.000 0.201 332 R C -0.181 176.208 176.300 0.149 0.000 0.888 332 R CA 0.446 56.615 56.100 0.116 0.000 1.041 332 R CB 0.731 31.079 30.300 0.080 0.000 1.115 332 R HN 0.264 nan 8.270 nan 0.000 0.559 333 K N -0.150 120.340 120.400 0.150 0.000 2.395 333 K HA 0.307 4.683 4.320 0.094 0.000 0.247 333 K C -1.074 175.576 176.600 0.083 0.000 0.973 333 K CA -0.988 55.362 56.287 0.106 0.000 0.828 333 K CB 1.648 34.195 32.500 0.079 0.000 1.272 333 K HN -0.275 nan 8.250 nan 0.000 0.439 334 D N 0.476 120.884 120.400 0.014 0.000 2.377 334 D HA 0.072 4.769 4.640 0.094 0.000 0.245 334 D C 0.323 176.595 176.300 -0.046 0.000 1.196 334 D CA 0.490 54.447 54.000 -0.071 0.000 0.962 334 D CB 1.468 42.215 40.800 -0.090 0.000 1.127 334 D HN 0.664 nan 8.370 nan 0.000 0.471 335 Q N 1.683 121.433 119.800 -0.083 0.000 2.093 335 Q HA 0.340 4.737 4.340 0.094 0.000 0.234 335 Q C 2.740 178.717 176.000 -0.039 0.000 0.988 335 Q CA 1.800 57.578 55.803 -0.043 0.000 0.855 335 Q CB -1.603 27.106 28.738 -0.047 0.000 1.026 335 Q HN 0.873 nan 8.270 nan 0.000 0.506 336 L N -0.009 121.184 121.223 -0.051 0.000 2.705 336 L HA -0.416 3.981 4.340 0.094 0.000 0.218 336 L C 2.965 179.822 176.870 -0.022 0.000 1.743 336 L CA 5.363 60.179 54.840 -0.039 0.000 0.755 336 L CB -2.819 39.209 42.059 -0.052 0.000 1.336 336 L HN 1.657 nan 8.230 nan 0.000 0.400 337 T N -0.789 113.753 114.554 -0.020 0.000 2.364 337 T HA -0.105 4.302 4.350 0.094 0.000 0.234 337 T C 0.485 175.186 174.700 0.001 0.000 1.421 337 T CA 3.346 65.441 62.100 -0.008 0.000 1.176 337 T CB -1.915 66.950 68.868 -0.005 0.000 0.859 337 T HN 0.908 nan 8.240 nan 0.000 0.407 338 P HA -0.294 nan 4.420 nan 0.000 0.256 338 P C 1.648 178.957 177.300 0.014 0.000 0.820 338 P CA 3.426 66.537 63.100 0.018 0.000 1.100 338 P CB -0.897 30.817 31.700 0.024 0.000 0.800 339 S N -2.583 113.126 115.700 0.015 0.000 4.159 339 S HA -0.270 4.256 4.470 0.094 0.000 0.538 339 S C -1.587 173.021 174.600 0.013 0.000 1.816 339 S CA 2.376 60.584 58.200 0.012 0.000 4.197 339 S CB -3.313 59.891 63.200 0.006 0.000 0.648 339 S HN 0.492 nan 8.310 nan 0.000 0.454 340 P HA 0.423 nan 4.420 nan 0.000 0.265 340 P C 0.911 178.218 177.300 0.012 0.000 1.187 340 P CA 2.532 65.637 63.100 0.008 0.000 0.766 340 P CB 0.779 32.482 31.700 0.005 0.000 0.820 341 R N 0.742 121.247 120.500 0.009 0.000 1.182 341 R HA -0.134 4.262 4.340 0.094 0.000 0.026 341 R C 1.226 177.532 176.300 0.009 0.000 0.958 341 R CA 1.069 57.175 56.100 0.010 0.000 1.985 341 R CB -2.600 27.714 30.300 0.023 0.000 0.177 341 R HN 0.567 nan 8.270 nan 0.000 0.730 342 E N 1.766 121.976 120.200 0.018 0.000 2.614 342 E HA 0.518 4.924 4.350 0.094 0.000 0.321 342 E C 0.236 176.845 176.600 0.014 0.000 1.354 342 E CA 0.480 56.890 56.400 0.018 0.000 1.469 342 E CB -0.968 28.750 29.700 0.030 0.000 1.197 342 E HN 0.873 nan 8.360 nan 0.000 0.497 343 N N -0.110 118.594 118.700 0.008 0.000 3.409 343 N HA 0.042 4.838 4.740 0.094 0.000 0.152 343 N C -1.188 174.324 175.510 0.004 0.000 1.074 343 N CA -0.173 52.883 53.050 0.010 0.000 2.735 343 N CB 0.189 38.683 38.487 0.011 0.000 1.246 343 N HN 0.471 nan 8.380 nan 0.000 0.773 344 R N 0.072 120.569 120.500 -0.005 0.000 2.560 344 R HA 0.438 4.835 4.340 0.094 0.000 0.267 344 R C -1.246 175.038 176.300 -0.026 0.000 1.150 344 R CA -0.716 55.370 56.100 -0.023 0.000 0.997 344 R CB 0.927 31.206 30.300 -0.035 0.000 1.250 344 R HN -0.045 nan 8.270 nan 0.000 0.433 345 I N 2.067 122.622 120.570 -0.025 0.000 2.529 345 I HA 0.056 4.282 4.170 0.094 0.000 0.284 345 I C 0.262 176.362 176.117 -0.028 0.000 1.082 345 I CA -0.375 60.923 61.300 -0.002 0.000 1.406 345 I CB 0.994 39.051 38.000 0.095 0.000 1.405 345 I HN 0.503 nan 8.210 nan 0.000 0.548 346 Q N 6.476 126.254 119.800 -0.037 0.000 2.571 346 Q HA 0.136 4.532 4.340 0.094 0.000 0.222 346 Q C -0.997 174.981 176.000 -0.037 0.000 1.167 346 Q CA -0.242 55.537 55.803 -0.040 0.000 0.966 346 Q CB 0.298 29.004 28.738 -0.055 0.000 1.274 346 Q HN 0.494 nan 8.270 nan 0.000 0.552 347 W N 3.456 124.675 121.300 -0.135 0.000 2.190 347 W HA 0.196 4.911 4.660 0.093 0.000 0.330 347 W C -0.564 175.923 176.519 -0.053 0.000 1.299 347 W CA -0.772 56.522 57.345 -0.085 0.000 1.215 347 W CB 1.007 30.411 29.460 -0.094 0.000 1.147 347 W HN 0.468 nan 8.180 nan 0.000 0.563 348 c N 6.680 125.180 118.600 -0.167 0.000 2.265 348 c HA 0.714 5.341 4.570 0.094 0.000 0.332 348 c C 0.314 174.485 174.090 0.134 0.000 1.248 348 c CA -0.391 55.916 56.329 -0.037 0.000 1.727 348 c CB -1.154 41.266 42.510 -0.149 0.000 2.348 348 c HN 0.573 nan 8.230 nan 0.000 0.519 349 A N 5.408 128.317 122.820 0.149 0.000 2.312 349 A HA 0.740 5.116 4.320 0.094 0.000 0.326 349 A C -0.669 176.953 177.584 0.064 0.000 1.172 349 A CA -0.362 51.767 52.037 0.154 0.000 0.821 349 A CB 0.888 19.978 19.000 0.150 0.000 1.166 349 A HN 0.885 nan 8.150 nan 0.000 0.493 350 V N 2.013 121.956 119.914 0.049 0.000 2.378 350 V HA 0.735 4.912 4.120 0.094 0.000 0.288 350 V C 0.690 176.744 176.094 -0.067 0.000 1.016 350 V CA 0.510 62.795 62.300 -0.025 0.000 0.840 350 V CB 0.124 31.925 31.823 -0.036 0.000 0.994 350 V HN 2.095 nan 8.190 nan 0.000 0.431 351 G N 4.655 113.382 108.800 -0.121 0.000 2.707 351 G HA2 -0.160 3.857 3.960 0.094 0.000 0.686 351 G HA3 -0.160 3.857 3.960 0.094 0.000 0.686 351 G C 0.136 175.076 174.900 0.067 0.000 1.315 351 G CA 0.029 45.024 45.100 -0.175 0.000 0.832 351 G HN 0.659 nan 8.290 nan 0.000 0.573 352 K N -0.170 120.418 120.400 0.314 0.000 2.002 352 K HA -0.070 4.307 4.320 0.094 0.000 0.209 352 K C 1.994 178.678 176.600 0.139 0.000 1.048 352 K CA 1.864 58.282 56.287 0.219 0.000 0.930 352 K CB -0.151 32.463 32.500 0.190 0.000 0.714 352 K HN 0.528 nan 8.250 nan 0.000 0.438 353 D N 0.918 121.412 120.400 0.157 0.000 2.182 353 D HA -0.163 4.534 4.640 0.094 0.000 0.201 353 D C 1.706 178.074 176.300 0.113 0.000 0.986 353 D CA 1.208 55.281 54.000 0.121 0.000 0.847 353 D CB -0.032 40.850 40.800 0.136 0.000 0.942 353 D HN 0.353 nan 8.370 nan 0.000 0.467 354 E N 0.206 120.473 120.200 0.111 0.000 2.086 354 E HA -0.106 4.300 4.350 0.094 0.000 0.190 354 E C 1.950 178.618 176.600 0.114 0.000 0.975 354 E CA 0.462 56.931 56.400 0.116 0.000 0.813 354 E CB 0.122 29.889 29.700 0.112 0.000 0.768 354 E HN -0.010 nan 8.360 nan 0.000 0.457 355 K N 1.262 121.718 120.400 0.094 0.000 2.063 355 K HA -0.118 4.259 4.320 0.094 0.000 0.208 355 K C 2.190 178.834 176.600 0.074 0.000 1.048 355 K CA 1.492 57.828 56.287 0.081 0.000 0.928 355 K CB -0.539 31.997 32.500 0.061 0.000 0.713 355 K HN -0.092 nan 8.250 nan 0.000 0.442 356 S N 0.029 115.773 115.700 0.073 0.000 2.370 356 S HA -0.165 4.361 4.470 0.094 0.000 0.226 356 S C 1.911 176.557 174.600 0.078 0.000 1.033 356 S CA 1.772 60.010 58.200 0.063 0.000 1.011 356 S CB -0.300 62.937 63.200 0.061 0.000 0.852 356 S HN 0.465 nan 8.310 nan 0.000 0.457 357 K N -0.300 120.168 120.400 0.113 0.000 2.103 357 K HA -0.064 4.312 4.320 0.094 0.000 0.204 357 K C 2.463 179.158 176.600 0.158 0.000 1.052 357 K CA 1.303 57.692 56.287 0.171 0.000 0.945 357 K CB -0.474 32.136 32.500 0.185 0.000 0.722 357 K HN 0.475 nan 8.250 nan 0.000 0.443 358 c N 1.490 120.176 118.600 0.142 0.000 2.446 358 c HA -0.079 4.547 4.570 0.094 0.000 0.277 358 c C 1.905 176.019 174.090 0.040 0.000 1.275 358 c CA 1.152 57.575 56.329 0.156 0.000 1.727 358 c CB -0.829 41.778 42.510 0.162 0.000 2.010 358 c HN 0.552 nan 8.230 nan 0.000 0.486 359 D N 0.135 120.543 120.400 0.014 0.000 2.106 359 D HA -0.166 4.530 4.640 0.094 0.000 0.191 359 D C 2.448 178.693 176.300 -0.092 0.000 0.997 359 D CA 1.358 55.340 54.000 -0.030 0.000 0.834 359 D CB -0.364 40.430 40.800 -0.010 0.000 0.956 359 D HN 0.476 nan 8.370 nan 0.000 0.448 360 R N -0.823 119.609 120.500 -0.113 0.000 2.091 360 R HA -0.173 4.224 4.340 0.094 0.000 0.238 360 R C 2.084 178.082 176.300 -0.504 0.000 1.136 360 R CA 1.269 57.230 56.100 -0.232 0.000 0.959 360 R CB -0.319 29.893 30.300 -0.148 0.000 0.856 360 R HN 0.318 nan 8.270 nan 0.000 0.437 361 W N 0.575 121.321 121.300 -0.923 0.000 2.402 361 W HA -0.068 4.648 4.660 0.093 0.000 0.286 361 W C 2.312 178.514 176.519 -0.528 0.000 1.221 361 W CA 1.178 57.864 57.345 -1.098 0.000 1.257 361 W CB -0.818 28.149 29.460 -0.821 0.000 1.120 361 W HN -0.014 nan 8.180 nan 0.000 0.551 362 S N 0.130 115.690 115.700 -0.234 0.000 2.356 362 S HA -0.201 4.326 4.470 0.094 0.000 0.223 362 S C 2.056 176.556 174.600 -0.166 0.000 1.032 362 S CA 2.701 60.761 58.200 -0.233 0.000 1.005 362 S CB -0.954 62.155 63.200 -0.153 0.000 0.867 362 S HN 0.162 nan 8.310 nan 0.000 0.449 363 V N -0.122 119.706 119.914 -0.143 0.000 2.323 363 V HA 0.032 4.208 4.120 0.094 0.000 0.244 363 V C 2.304 178.348 176.094 -0.085 0.000 1.041 363 V CA 1.789 64.032 62.300 -0.096 0.000 1.025 363 V CB -1.342 30.434 31.823 -0.079 0.000 0.656 363 V HN 0.378 nan 8.190 nan 0.000 0.451 364 V N 2.287 122.106 119.914 -0.158 0.000 2.392 364 V HA -0.201 3.976 4.120 0.094 0.000 0.249 364 V C 2.712 178.839 176.094 0.055 0.000 1.059 364 V CA 2.731 64.951 62.300 -0.133 0.000 1.051 364 V CB -0.374 31.171 31.823 -0.462 0.000 0.658 364 V HN 0.922 nan 8.190 nan 0.000 0.455 365 S N -0.959 114.760 115.700 0.031 0.000 2.650 365 S HA 0.011 4.538 4.470 0.094 0.000 0.219 365 S C 0.942 175.582 174.600 0.067 0.000 0.960 365 S CA 0.661 58.954 58.200 0.156 0.000 0.925 365 S CB -0.749 62.458 63.200 0.011 0.000 0.775 365 S HN 0.755 nan 8.310 nan 0.000 0.525 366 N N 0.428 119.146 118.700 0.029 0.000 2.758 366 N HA -0.204 4.593 4.740 0.094 0.000 0.245 366 N C 0.801 176.304 175.510 -0.011 0.000 1.059 366 N CA 1.518 54.576 53.050 0.013 0.000 0.900 366 N CB -1.409 37.101 38.487 0.039 0.000 1.145 366 N HN 0.822 nan 8.380 nan 0.000 0.590 367 G N -1.995 106.784 108.800 -0.036 0.000 3.033 367 G HA2 -0.169 3.847 3.960 0.094 0.000 0.208 367 G HA3 -0.169 3.847 3.960 0.094 0.000 0.208 367 G C 0.338 175.201 174.900 -0.062 0.000 1.006 367 G CA 0.226 45.297 45.100 -0.048 0.000 0.808 367 G HN 0.275 nan 8.290 nan 0.000 0.499 368 D N 0.404 120.774 120.400 -0.049 0.000 2.311 368 D HA 0.092 4.789 4.640 0.094 0.000 0.212 368 D C 0.801 177.023 176.300 -0.130 0.000 0.972 368 D CA 1.439 55.409 54.000 -0.049 0.000 0.887 368 D CB 0.477 41.281 40.800 0.007 0.000 0.915 368 D HN 0.377 nan 8.370 nan 0.000 0.497 369 V N 0.618 120.394 119.914 -0.229 0.000 2.733 369 V HA 0.238 4.414 4.120 0.094 0.000 0.306 369 V C -0.267 175.667 176.094 -0.266 0.000 1.084 369 V CA -0.835 61.253 62.300 -0.353 0.000 0.905 369 V CB 3.140 34.450 31.823 -0.855 0.000 1.010 369 V HN -0.193 nan 8.190 nan 0.000 0.424 370 E N 1.828 121.926 120.200 -0.169 0.000 2.277 370 E HA 0.618 5.025 4.350 0.094 0.000 0.266 370 E C -1.392 175.169 176.600 -0.065 0.000 0.901 370 E CA -0.483 55.853 56.400 -0.106 0.000 0.782 370 E CB 2.514 32.174 29.700 -0.067 0.000 1.228 370 E HN 0.706 nan 8.360 nan 0.000 0.424 371 c N 0.567 119.147 118.600 -0.033 0.000 2.470 371 c HA 0.699 5.325 4.570 0.094 0.000 0.341 371 c C -0.018 174.082 174.090 0.016 0.000 1.190 371 c CA -0.526 55.816 56.329 0.021 0.000 1.904 371 c CB 1.409 43.943 42.510 0.039 0.000 2.354 371 c HN 0.609 nan 8.230 nan 0.000 0.509 372 T N 1.269 115.841 114.554 0.031 0.000 3.066 372 T HA 0.305 4.711 4.350 0.094 0.000 0.318 372 T C -0.584 174.125 174.700 0.016 0.000 0.979 372 T CA -0.185 61.920 62.100 0.008 0.000 1.025 372 T CB 1.208 70.067 68.868 -0.014 0.000 1.002 372 T HN 0.586 nan 8.240 nan 0.000 0.453 373 V N 5.274 125.196 119.914 0.014 0.000 2.649 373 V HA 0.755 4.932 4.120 0.094 0.000 0.292 373 V C 0.049 176.137 176.094 -0.009 0.000 1.055 373 V CA 0.080 62.388 62.300 0.013 0.000 1.023 373 V CB 0.872 32.706 31.823 0.018 0.000 0.992 373 V HN 0.761 nan 8.190 nan 0.000 0.480 374 V N 3.385 123.286 119.914 -0.022 0.000 3.160 374 V HA 0.702 4.879 4.120 0.094 0.000 0.310 374 V C -0.013 176.039 176.094 -0.069 0.000 1.181 374 V CA -0.516 61.760 62.300 -0.041 0.000 1.047 374 V CB 2.026 33.822 31.823 -0.045 0.000 1.068 374 V HN 0.676 nan 8.190 nan 0.000 0.441 375 D N -0.506 119.844 120.400 -0.083 0.000 2.369 375 D HA 0.132 4.828 4.640 0.094 0.000 0.231 375 D C 0.339 176.552 176.300 -0.145 0.000 0.967 375 D CA 0.768 54.689 54.000 -0.130 0.000 0.905 375 D CB 0.391 41.129 40.800 -0.104 0.000 1.044 375 D HN 0.657 nan 8.370 nan 0.000 0.487 376 E N 1.160 121.299 120.200 -0.102 0.000 2.227 376 E HA 0.172 4.578 4.350 0.094 0.000 0.282 376 E C 0.691 177.248 176.600 -0.072 0.000 1.015 376 E CA -0.031 56.315 56.400 -0.091 0.000 0.823 376 E CB 1.681 31.339 29.700 -0.070 0.000 1.081 376 E HN -0.014 nan 8.360 nan 0.000 0.396 377 T N 2.706 117.223 114.554 -0.062 0.000 2.897 377 T HA -0.219 4.188 4.350 0.094 0.000 0.271 377 T C 1.538 176.216 174.700 -0.038 0.000 1.084 377 T CA 1.588 63.667 62.100 -0.036 0.000 1.123 377 T CB -0.023 68.844 68.868 -0.001 0.000 0.865 377 T HN 0.462 nan 8.240 nan 0.000 0.496 378 K N 1.211 121.586 120.400 -0.041 0.000 2.296 378 K HA 0.006 4.382 4.320 0.094 0.000 0.200 378 K C 1.458 178.027 176.600 -0.050 0.000 1.048 378 K CA 1.045 57.307 56.287 -0.042 0.000 0.966 378 K CB -0.024 32.454 32.500 -0.036 0.000 0.754 378 K HN 0.075 nan 8.250 nan 0.000 0.466 379 D N 1.486 121.855 120.400 -0.052 0.000 2.149 379 D HA -0.154 4.542 4.640 0.094 0.000 0.198 379 D C 1.855 178.118 176.300 -0.062 0.000 0.990 379 D CA 1.156 55.124 54.000 -0.054 0.000 0.839 379 D CB -0.474 40.294 40.800 -0.053 0.000 0.948 379 D HN 0.290 nan 8.370 nan 0.000 0.460 380 c N 0.888 119.448 118.600 -0.067 0.000 2.386 380 c HA -0.173 4.454 4.570 0.094 0.000 0.279 380 c C 2.862 176.892 174.090 -0.101 0.000 1.208 380 c CA 0.194 56.470 56.329 -0.088 0.000 1.747 380 c CB -1.096 41.358 42.510 -0.093 0.000 2.046 380 c HN 0.350 nan 8.230 nan 0.000 0.453 381 I N 0.720 121.234 120.570 -0.093 0.000 2.103 381 I HA -0.326 3.900 4.170 0.094 0.000 0.241 381 I C 2.252 178.315 176.117 -0.090 0.000 1.036 381 I CA 2.106 63.348 61.300 -0.097 0.000 1.300 381 I CB -0.555 37.396 38.000 -0.081 0.000 1.010 381 I HN 0.360 nan 8.210 nan 0.000 0.406 382 I N 0.202 120.729 120.570 -0.071 0.000 2.361 382 I HA -0.272 3.954 4.170 0.094 0.000 0.251 382 I C 2.491 178.568 176.117 -0.067 0.000 1.133 382 I CA 1.227 62.491 61.300 -0.060 0.000 1.413 382 I CB -0.355 37.616 38.000 -0.048 0.000 1.073 382 I HN 0.200 nan 8.210 nan 0.000 0.424 383 K N 0.506 120.860 120.400 -0.077 0.000 2.155 383 K HA -0.027 4.349 4.320 0.094 0.000 0.203 383 K C 2.057 178.598 176.600 -0.099 0.000 1.052 383 K CA 1.260 57.499 56.287 -0.079 0.000 0.948 383 K CB -0.093 32.360 32.500 -0.078 0.000 0.728 383 K HN 0.376 nan 8.250 nan 0.000 0.448 384 I N 0.814 121.309 120.570 -0.124 0.000 2.353 384 I HA -0.216 4.011 4.170 0.094 0.000 0.248 384 I C 2.488 178.509 176.117 -0.160 0.000 1.119 384 I CA 0.831 62.035 61.300 -0.159 0.000 1.417 384 I CB -0.183 37.707 38.000 -0.184 0.000 1.078 384 I HN 0.102 nan 8.210 nan 0.000 0.421 385 M N 0.472 120.000 119.600 -0.121 0.000 2.065 385 M HA -0.258 4.279 4.480 0.094 0.000 0.259 385 M C 2.195 178.458 176.300 -0.062 0.000 1.069 385 M CA 1.994 57.238 55.300 -0.094 0.000 1.110 385 M CB -0.504 32.064 32.600 -0.052 0.000 1.328 385 M HN 0.097 nan 8.290 nan 0.000 0.405 386 K N -0.521 119.856 120.400 -0.039 0.000 2.283 386 K HA -0.020 4.357 4.320 0.094 0.000 0.202 386 K C 1.237 177.886 176.600 0.083 0.000 1.048 386 K CA 0.888 57.183 56.287 0.012 0.000 0.948 386 K CB -0.099 32.371 32.500 -0.050 0.000 0.742 386 K HN 0.650 nan 8.250 nan 0.000 0.458 387 G N 1.437 110.204 108.800 -0.055 0.000 2.176 387 G HA2 -0.266 3.751 3.960 0.094 0.000 0.232 387 G HA3 -0.266 3.751 3.960 0.094 0.000 0.232 387 G C 0.431 175.317 174.900 -0.022 0.000 0.986 387 G CA 0.306 45.357 45.100 -0.081 0.000 0.643 387 G HN 0.435 nan 8.290 nan 0.000 0.522 388 E N 0.072 120.254 120.200 -0.031 0.000 2.482 388 E HA 0.453 4.860 4.350 0.094 0.000 0.196 388 E C 1.075 177.643 176.600 -0.054 0.000 1.047 388 E CA 0.754 57.137 56.400 -0.029 0.000 0.869 388 E CB 0.290 29.970 29.700 -0.033 0.000 0.836 388 E HN 0.989 nan 8.360 nan 0.000 0.520 389 A N 0.370 123.137 122.820 -0.087 0.000 2.572 389 A HA 0.340 4.716 4.320 0.094 0.000 0.295 389 A C -0.770 176.720 177.584 -0.158 0.000 1.072 389 A CA -0.773 51.195 52.037 -0.115 0.000 0.691 389 A CB 1.474 20.398 19.000 -0.126 0.000 1.291 389 A HN -0.121 nan 8.150 nan 0.000 0.404 390 D N 0.123 120.416 120.400 -0.178 0.000 2.379 390 D HA 0.450 5.147 4.640 0.094 0.000 0.218 390 D C 0.603 176.730 176.300 -0.289 0.000 1.006 390 D CA 1.684 55.564 54.000 -0.201 0.000 0.893 390 D CB 0.897 41.613 40.800 -0.140 0.000 1.019 390 D HN 0.961 nan 8.370 nan 0.000 0.503 391 A N -0.065 122.485 122.820 -0.450 0.000 2.605 391 A HA 0.599 4.975 4.320 0.094 0.000 0.294 391 A C -1.794 175.079 177.584 -1.184 0.000 1.062 391 A CA -0.532 51.084 52.037 -0.702 0.000 0.682 391 A CB 1.834 20.416 19.000 -0.697 0.000 1.278 391 A HN -0.067 nan 8.150 nan 0.000 0.410 392 V N 0.295 119.667 119.914 -0.904 0.000 2.969 392 V HA 0.734 4.910 4.120 0.094 0.000 0.304 392 V C -0.364 175.588 176.094 -0.238 0.000 1.192 392 V CA 0.131 62.028 62.300 -0.673 0.000 0.962 392 V CB 1.979 33.605 31.823 -0.328 0.000 1.045 392 V HN 2.192 nan 8.190 nan 0.000 0.428 393 A N 6.945 129.811 122.820 0.077 0.000 2.269 393 A HA 0.797 5.173 4.320 0.094 0.000 0.302 393 A C -0.714 176.937 177.584 0.112 0.000 1.266 393 A CA -0.236 51.912 52.037 0.184 0.000 0.894 393 A CB 0.067 19.252 19.000 0.307 0.000 1.147 393 A HN 0.814 nan 8.150 nan 0.000 0.537 394 L N 1.654 122.915 121.223 0.064 0.000 2.334 394 L HA 0.391 4.788 4.340 0.094 0.000 0.272 394 L C 0.290 177.088 176.870 -0.120 0.000 1.020 394 L CA -0.923 53.914 54.840 -0.004 0.000 0.812 394 L CB 1.577 43.636 42.059 0.001 0.000 1.264 394 L HN 0.836 nan 8.230 nan 0.000 0.439 395 D N 0.564 120.771 120.400 -0.321 0.000 2.357 395 D HA 0.123 4.819 4.640 0.094 0.000 0.242 395 D C 1.306 177.575 176.300 -0.052 0.000 1.153 395 D CA 0.409 53.992 54.000 -0.694 0.000 0.918 395 D CB 1.649 42.207 40.800 -0.404 0.000 1.181 395 D HN 0.580 nan 8.370 nan 0.000 0.435 396 G N 1.622 110.527 108.800 0.175 0.000 2.503 396 G HA2 -0.261 3.756 3.960 0.094 0.000 0.221 396 G HA3 -0.261 3.756 3.960 0.094 0.000 0.221 396 G C 1.334 176.496 174.900 0.436 0.000 1.131 396 G CA 0.877 46.153 45.100 0.293 0.000 0.756 396 G HN 0.620 nan 8.290 nan 0.000 0.572 397 G N 0.317 109.346 108.800 0.380 0.000 2.421 397 G HA2 0.003 4.019 3.960 0.094 0.000 0.217 397 G HA3 0.003 4.019 3.960 0.094 0.000 0.217 397 G C 1.716 176.776 174.900 0.268 0.000 1.143 397 G CA 0.494 45.813 45.100 0.366 0.000 0.784 397 G HN 0.442 nan 8.290 nan 0.000 0.541 398 L N 0.180 121.514 121.223 0.184 0.000 2.307 398 L HA 0.084 4.481 4.340 0.094 0.000 0.211 398 L C 2.780 179.729 176.870 0.132 0.000 1.099 398 L CA -0.108 54.809 54.840 0.129 0.000 0.816 398 L CB -0.133 41.958 42.059 0.055 0.000 0.952 398 L HN 0.025 nan 8.230 nan 0.000 0.455 399 V N -0.225 119.796 119.914 0.178 0.000 2.392 399 V HA -0.353 3.823 4.120 0.094 0.000 0.249 399 V C 2.290 178.480 176.094 0.161 0.000 1.059 399 V CA 2.027 64.424 62.300 0.162 0.000 1.051 399 V CB -0.548 31.437 31.823 0.269 0.000 0.658 399 V HN 0.474 nan 8.190 nan 0.000 0.455 400 Y N 1.443 121.846 120.300 0.172 0.000 2.097 400 Y HA -0.306 4.300 4.550 0.094 0.000 0.282 400 Y C 2.640 178.482 175.900 -0.096 0.000 1.152 400 Y CA 2.544 60.739 58.100 0.159 0.000 1.136 400 Y CB -0.683 37.897 38.460 0.199 0.000 0.975 400 Y HN 0.249 nan 8.280 nan 0.000 0.498 401 T N 0.881 115.434 114.554 -0.001 0.000 2.746 401 T HA -0.164 4.243 4.350 0.094 0.000 0.267 401 T C 2.113 176.665 174.700 -0.247 0.000 1.039 401 T CA 1.366 63.381 62.100 -0.141 0.000 1.142 401 T CB -0.818 68.067 68.868 0.029 0.000 0.866 401 T HN 0.518 nan 8.240 nan 0.000 0.444 402 A N 1.455 124.164 122.820 -0.185 0.000 1.940 402 A HA 0.061 4.437 4.320 0.094 0.000 0.219 402 A C 2.597 179.981 177.584 -0.333 0.000 1.176 402 A CA 1.937 53.856 52.037 -0.197 0.000 0.631 402 A CB -1.377 17.544 19.000 -0.132 0.000 0.814 402 A HN 0.515 nan 8.150 nan 0.000 0.446 403 G N -0.557 107.892 108.800 -0.586 0.000 2.433 403 G HA2 -0.122 3.895 3.960 0.094 0.000 0.216 403 G HA3 -0.122 3.895 3.960 0.094 0.000 0.216 403 G C 1.501 175.810 174.900 -0.985 0.000 1.186 403 G CA 1.195 45.630 45.100 -1.107 0.000 0.779 403 G HN 0.327 nan 8.290 nan 0.000 0.543 404 V N 0.519 119.870 119.914 -0.939 0.000 2.453 404 V HA -0.216 3.961 4.120 0.094 0.000 0.252 404 V C 2.683 178.630 176.094 -0.245 0.000 1.068 404 V CA 1.575 63.599 62.300 -0.459 0.000 1.070 404 V CB -0.528 31.058 31.823 -0.395 0.000 0.664 404 V HN 0.475 nan 8.190 nan 0.000 0.461 405 c N 0.568 119.020 118.600 -0.246 0.000 2.573 405 c HA 0.436 5.063 4.570 0.094 0.000 0.273 405 c C 1.996 176.019 174.090 -0.113 0.000 1.346 405 c CA 0.392 56.639 56.329 -0.136 0.000 1.702 405 c CB -1.280 41.158 42.510 -0.121 0.000 1.751 405 c HN 0.880 nan 8.230 nan 0.000 0.583 406 G N 0.277 108.996 108.800 -0.134 0.000 2.175 406 G HA2 -0.204 3.812 3.960 0.094 0.000 0.244 406 G HA3 -0.204 3.812 3.960 0.094 0.000 0.244 406 G C 0.014 174.862 174.900 -0.087 0.000 0.982 406 G CA -0.278 44.775 45.100 -0.079 0.000 0.641 406 G HN 0.497 nan 8.290 nan 0.000 0.527 407 L N 1.344 122.490 121.223 -0.128 0.000 2.326 407 L HA 0.635 5.031 4.340 0.094 0.000 0.278 407 L C 0.934 177.748 176.870 -0.093 0.000 1.092 407 L CA -1.053 53.714 54.840 -0.121 0.000 0.810 407 L CB 1.512 43.485 42.059 -0.142 0.000 1.153 407 L HN 0.181 nan 8.230 nan 0.000 0.439 408 V N 1.046 120.917 119.914 -0.072 0.000 2.667 408 V HA 0.585 4.761 4.120 0.094 0.000 0.308 408 V C -2.455 173.583 176.094 -0.094 0.000 1.048 408 V CA -2.420 59.856 62.300 -0.040 0.000 0.928 408 V CB 1.413 33.226 31.823 -0.016 0.000 1.004 408 V HN 0.566 nan 8.190 nan 0.000 0.444 409 P HA 0.249 nan 4.420 nan 0.000 0.282 409 P C 0.039 177.192 177.300 -0.245 0.000 1.274 409 P CA 0.085 63.012 63.100 -0.288 0.000 0.770 409 P CB 2.111 33.465 31.700 -0.576 0.000 0.867 410 V N 3.911 123.709 119.914 -0.193 0.000 3.455 410 V HA 0.217 4.393 4.120 0.094 0.000 0.250 410 V C 0.554 176.566 176.094 -0.136 0.000 1.230 410 V CA 1.021 63.248 62.300 -0.122 0.000 1.105 410 V CB 0.189 31.976 31.823 -0.061 0.000 0.850 410 V HN 0.459 nan 8.190 nan 0.000 0.461 411 M N 0.042 119.543 119.600 -0.164 0.000 2.446 411 M HA 0.675 5.211 4.480 0.094 0.000 0.294 411 M C -0.854 175.277 176.300 -0.281 0.000 1.158 411 M CA -0.227 54.962 55.300 -0.185 0.000 0.899 411 M CB 1.658 34.270 32.600 0.021 0.000 1.687 411 M HN 0.075 nan 8.290 nan 0.000 0.455 412 A N 2.057 124.538 122.820 -0.564 0.000 2.435 412 A HA 0.766 5.143 4.320 0.094 0.000 0.304 412 A C -0.756 176.705 177.584 -0.204 0.000 1.064 412 A CA -0.710 51.094 52.037 -0.388 0.000 0.727 412 A CB 1.419 20.184 19.000 -0.393 0.000 1.284 412 A HN 0.815 nan 8.150 nan 0.000 0.415 413 E N 0.821 121.039 120.200 0.030 0.000 2.343 413 E HA 0.426 4.833 4.350 0.094 0.000 0.269 413 E C -0.201 176.272 176.600 -0.212 0.000 1.047 413 E CA -0.340 56.018 56.400 -0.069 0.000 0.874 413 E CB 1.161 30.865 29.700 0.007 0.000 1.033 413 E HN 0.510 nan 8.360 nan 0.000 0.409 414 R N 1.580 121.940 120.500 -0.234 0.000 2.637 414 R HA 0.238 4.635 4.340 0.094 0.000 0.291 414 R C -0.589 175.526 176.300 -0.308 0.000 0.963 414 R CA -0.383 55.533 56.100 -0.306 0.000 0.901 414 R CB 0.633 30.883 30.300 -0.083 0.000 1.160 414 R HN 0.593 nan 8.270 nan 0.000 0.457 415 Y N 0.771 121.071 120.300 -0.001 0.000 2.430 415 Y HA 0.163 4.770 4.550 0.094 0.000 0.248 415 Y C 0.829 176.734 175.900 0.009 0.000 1.108 415 Y CA -0.324 57.757 58.100 -0.033 0.000 1.264 415 Y CB 0.330 38.771 38.460 -0.031 0.000 1.172 415 Y HN 0.672 nan 8.280 nan 0.000 0.520 416 D N 0.018 120.488 120.400 0.117 0.000 2.077 416 D HA -0.095 4.601 4.640 0.094 0.000 0.196 416 D C 0.275 176.607 176.300 0.053 0.000 0.986 416 D CA 1.629 55.682 54.000 0.089 0.000 0.829 416 D CB 0.348 41.175 40.800 0.044 0.000 0.983 416 D HN 0.054 nan 8.370 nan 0.000 0.453 417 D N -2.093 118.320 120.400 0.022 0.000 2.966 417 D HA 0.167 4.863 4.640 0.094 0.000 0.222 417 D C 0.205 176.509 176.300 0.006 0.000 1.292 417 D CA 0.023 54.032 54.000 0.014 0.000 0.907 417 D CB 1.397 42.200 40.800 0.007 0.000 1.621 417 D HN 0.059 nan 8.370 nan 0.000 0.557 418 E N 1.299 121.507 120.200 0.013 0.000 2.393 418 E HA -0.133 4.274 4.350 0.094 0.000 0.201 418 E C 0.980 177.590 176.600 0.018 0.000 1.025 418 E CA 1.321 57.732 56.400 0.018 0.000 0.856 418 E CB -0.065 29.653 29.700 0.029 0.000 0.771 418 E HN 0.198 nan 8.360 nan 0.000 0.526 419 S N -0.195 115.511 115.700 0.009 0.000 2.312 419 S HA 0.276 4.802 4.470 0.094 0.000 0.211 419 S C 0.188 174.785 174.600 -0.005 0.000 1.315 419 S CA -0.386 57.818 58.200 0.006 0.000 1.267 419 S CB -0.091 63.112 63.200 0.004 0.000 1.072 419 S HN 0.394 nan 8.310 nan 0.000 0.490 420 Q N 0.103 119.896 119.800 -0.011 0.000 1.936 420 Q HA 0.217 4.614 4.340 0.094 0.000 0.196 420 Q C 0.345 176.311 176.000 -0.057 0.000 0.792 420 Q CA -0.109 55.670 55.803 -0.039 0.000 0.972 420 Q CB -0.198 28.506 28.738 -0.057 0.000 1.235 420 Q HN 0.595 nan 8.270 nan 0.000 0.419 421 c N 0.390 118.991 118.600 0.002 0.000 2.697 421 c HA 0.235 4.862 4.570 0.094 0.000 0.267 421 c C 1.414 175.549 174.090 0.075 0.000 1.278 421 c CA 0.185 56.554 56.329 0.067 0.000 1.708 421 c CB -0.062 42.533 42.510 0.141 0.000 1.860 421 c HN 0.211 nan 8.230 nan 0.000 0.589 422 S N 0.757 116.476 115.700 0.030 0.000 2.499 422 S HA 0.352 4.878 4.470 0.094 0.000 0.238 422 S C 0.448 175.050 174.600 0.002 0.000 1.205 422 S CA -0.029 58.190 58.200 0.032 0.000 1.203 422 S CB -0.136 63.084 63.200 0.033 0.000 0.954 422 S HN 0.683 nan 8.310 nan 0.000 0.484 423 K N 0.048 120.432 120.400 -0.027 0.000 2.209 423 K HA 0.787 5.163 4.320 0.094 0.000 0.238 423 K C 0.782 177.361 176.600 -0.034 0.000 1.028 423 K CA -0.348 55.912 56.287 -0.045 0.000 0.935 423 K CB -0.292 32.156 32.500 -0.087 0.000 1.162 423 K HN 0.196 nan 8.250 nan 0.000 0.485 424 T N -1.403 113.129 114.554 -0.036 0.000 3.426 424 T HA 0.200 4.607 4.350 0.094 0.000 0.195 424 T C 2.101 176.781 174.700 -0.033 0.000 0.963 424 T CA 0.930 63.015 62.100 -0.025 0.000 1.154 424 T CB -0.542 68.318 68.868 -0.015 0.000 1.377 424 T HN 0.791 nan 8.240 nan 0.000 0.342 425 D N 1.215 121.596 120.400 -0.032 0.000 2.149 425 D HA 0.169 4.866 4.640 0.094 0.000 0.201 425 D C 1.407 177.679 176.300 -0.047 0.000 0.972 425 D CA 1.311 55.291 54.000 -0.033 0.000 0.835 425 D CB -0.800 39.984 40.800 -0.026 0.000 0.966 425 D HN 0.651 nan 8.370 nan 0.000 0.476 426 E N 0.129 120.296 120.200 -0.055 0.000 1.999 426 E HA 0.335 4.741 4.350 0.094 0.000 0.296 426 E C 1.190 177.724 176.600 -0.110 0.000 1.187 426 E CA -0.258 56.100 56.400 -0.071 0.000 1.229 426 E CB -0.696 28.965 29.700 -0.065 0.000 1.131 426 E HN 0.582 nan 8.360 nan 0.000 0.478 427 R N 0.149 120.584 120.500 -0.109 0.000 2.090 427 R HA 0.076 4.472 4.340 0.094 0.000 0.219 427 R C -1.121 175.060 176.300 -0.199 0.000 1.100 427 R CA 0.121 56.133 56.100 -0.147 0.000 0.991 427 R CB -0.624 29.622 30.300 -0.089 0.000 0.893 427 R HN 0.389 nan 8.270 nan 0.000 0.443 428 P HA 0.000 nan 4.420 nan 0.000 0.261 428 P C -1.542 175.645 177.300 -0.188 0.000 1.183 428 P CA 0.546 63.556 63.100 -0.149 0.000 0.761 428 P CB 1.134 32.771 31.700 -0.104 0.000 0.785 429 A N 2.519 125.222 122.820 -0.195 0.000 2.335 429 A HA 0.712 5.088 4.320 0.094 0.000 0.304 429 A C -0.186 177.341 177.584 -0.096 0.000 1.118 429 A CA -0.165 51.768 52.037 -0.173 0.000 0.757 429 A CB 1.027 19.899 19.000 -0.215 0.000 1.188 429 A HN 0.566 nan 8.150 nan 0.000 0.460 430 S N 0.908 116.589 115.700 -0.031 0.000 2.683 430 S HA 0.868 5.394 4.470 0.094 0.000 0.269 430 S C -0.945 173.821 174.600 0.277 0.000 1.165 430 S CA -0.333 57.870 58.200 0.005 0.000 0.840 430 S CB 0.691 63.759 63.200 -0.220 0.000 1.169 430 S HN 1.913 nan 8.310 nan 0.000 0.490 431 Y N -1.440 118.876 120.300 0.027 0.000 2.705 431 Y HA 0.895 5.500 4.550 0.092 0.000 0.332 431 Y C -1.914 174.003 175.900 0.027 0.000 1.221 431 Y CA -1.880 56.375 58.100 0.257 0.000 1.059 431 Y CB 0.335 38.994 38.460 0.331 0.000 1.298 431 Y HN 0.617 nan 8.280 nan 0.000 0.459 432 F N 0.917 121.111 119.950 0.406 0.000 2.546 432 F HA 0.850 5.433 4.527 0.093 0.000 0.320 432 F C 0.170 176.089 175.800 0.199 0.000 1.076 432 F CA -1.276 56.829 58.000 0.175 0.000 0.928 432 F CB 2.017 41.107 39.000 0.150 0.000 1.189 432 F HN 0.829 nan 8.300 nan 0.000 0.465 433 A N 1.931 124.924 122.820 0.287 0.000 2.310 433 A HA 0.851 5.228 4.320 0.094 0.000 0.299 433 A C -0.942 176.792 177.584 0.251 0.000 1.147 433 A CA -0.497 51.696 52.037 0.260 0.000 0.818 433 A CB 0.652 19.764 19.000 0.187 0.000 1.096 433 A HN 0.610 nan 8.150 nan 0.000 0.495 434 V N 0.149 120.214 119.914 0.251 0.000 3.049 434 V HA 0.748 4.925 4.120 0.094 0.000 0.309 434 V C 0.129 176.382 176.094 0.265 0.000 1.148 434 V CA -0.559 61.873 62.300 0.219 0.000 0.990 434 V CB 1.744 33.659 31.823 0.154 0.000 1.039 434 V HN 1.308 nan 8.190 nan 0.000 0.430 435 A N 2.410 125.381 122.820 0.251 0.000 2.249 435 A HA 0.803 5.180 4.320 0.094 0.000 0.314 435 A C -0.580 177.035 177.584 0.052 0.000 1.290 435 A CA -0.445 51.700 52.037 0.180 0.000 0.893 435 A CB 0.703 19.966 19.000 0.437 0.000 1.165 435 A HN 0.796 nan 8.150 nan 0.000 0.530 436 V N 1.688 121.566 119.914 -0.060 0.000 2.547 436 V HA 0.831 5.007 4.120 0.094 0.000 0.299 436 V C 0.525 176.617 176.094 -0.004 0.000 1.040 436 V CA 0.114 62.400 62.300 -0.024 0.000 0.913 436 V CB 1.277 33.043 31.823 -0.095 0.000 0.992 436 V HN 1.259 nan 8.190 nan 0.000 0.449 437 A N 4.402 127.288 122.820 0.110 0.000 2.564 437 A HA 0.821 5.197 4.320 0.094 0.000 0.288 437 A C -0.388 177.340 177.584 0.240 0.000 1.164 437 A CA -1.009 51.111 52.037 0.140 0.000 0.712 437 A CB 1.488 20.538 19.000 0.084 0.000 1.303 437 A HN 0.693 nan 8.150 nan 0.000 0.418 438 R N -0.585 119.998 120.500 0.139 0.000 2.738 438 R HA 0.450 4.847 4.340 0.094 0.000 0.275 438 R C 1.404 177.704 176.300 -0.001 0.000 1.121 438 R CA 0.279 56.388 56.100 0.015 0.000 1.207 438 R CB -0.041 30.235 30.300 -0.040 0.000 1.141 438 R HN 0.861 nan 8.270 nan 0.000 0.571 439 K N 1.150 121.508 120.400 -0.069 0.000 2.029 439 K HA -0.097 4.280 4.320 0.094 0.000 0.205 439 K C 1.493 178.082 176.600 -0.019 0.000 1.042 439 K CA 1.786 58.051 56.287 -0.035 0.000 0.949 439 K CB -0.917 31.544 32.500 -0.064 0.000 0.740 439 K HN 0.848 nan 8.250 nan 0.000 0.442 440 D N 0.429 120.810 120.400 -0.033 0.000 2.312 440 D HA -0.039 4.658 4.640 0.094 0.000 0.211 440 D C 0.920 177.217 176.300 -0.005 0.000 0.964 440 D CA 0.794 54.783 54.000 -0.018 0.000 0.877 440 D CB -0.627 40.158 40.800 -0.025 0.000 0.924 440 D HN 0.273 nan 8.370 nan 0.000 0.515 441 S N 0.476 116.174 115.700 -0.003 0.000 2.553 441 S HA -0.144 4.382 4.470 0.094 0.000 0.293 441 S C 0.395 175.008 174.600 0.022 0.000 1.296 441 S CA -0.111 58.096 58.200 0.012 0.000 1.046 441 S CB 0.135 63.349 63.200 0.024 0.000 0.810 441 S HN 0.190 nan 8.310 nan 0.000 0.505 442 N N 2.525 121.240 118.700 0.025 0.000 2.535 442 N HA 0.311 5.107 4.740 0.094 0.000 0.294 442 N C -1.492 174.042 175.510 0.040 0.000 1.408 442 N CA -0.180 52.888 53.050 0.030 0.000 0.927 442 N CB 0.611 39.112 38.487 0.022 0.000 1.276 442 N HN 0.305 nan 8.380 nan 0.000 0.505 443 V N 1.367 121.312 119.914 0.051 0.000 2.459 443 V HA 0.471 4.647 4.120 0.094 0.000 0.295 443 V C -0.064 176.087 176.094 0.095 0.000 1.029 443 V CA -0.968 61.371 62.300 0.066 0.000 0.874 443 V CB 1.536 33.395 31.823 0.060 0.000 0.985 443 V HN 0.500 nan 8.190 nan 0.000 0.438 444 N N 2.251 121.020 118.700 0.116 0.000 2.380 444 N HA 0.294 5.090 4.740 0.094 0.000 0.290 444 N C 0.761 176.410 175.510 0.233 0.000 1.236 444 N CA -1.012 52.139 53.050 0.169 0.000 0.780 444 N CB 1.390 39.964 38.487 0.145 0.000 1.438 444 N HN 0.704 nan 8.380 nan 0.000 0.491 445 W N 1.584 122.953 121.300 0.114 0.000 2.321 445 W HA -0.133 4.586 4.660 0.098 0.000 0.285 445 W C -0.309 176.309 176.519 0.164 0.000 1.213 445 W CA 1.200 58.639 57.345 0.158 0.000 1.205 445 W CB -0.184 29.362 29.460 0.143 0.000 1.134 445 W HN 0.609 nan 8.180 nan 0.000 0.549 446 N N 0.812 119.626 118.700 0.190 0.000 2.327 446 N HA -0.040 4.757 4.740 0.094 0.000 0.231 446 N C 0.563 176.092 175.510 0.032 0.000 1.130 446 N CA 0.226 53.327 53.050 0.084 0.000 0.845 446 N CB -0.119 38.462 38.487 0.157 0.000 1.073 446 N HN 0.247 nan 8.380 nan 0.000 0.496 447 N N 0.207 118.922 118.700 0.026 0.000 2.317 447 N HA 0.116 4.912 4.740 0.094 0.000 0.199 447 N C 1.027 176.533 175.510 -0.006 0.000 1.145 447 N CA -0.063 52.996 53.050 0.015 0.000 0.882 447 N CB 0.528 39.042 38.487 0.045 0.000 1.113 447 N HN 0.001 nan 8.380 nan 0.000 0.486 448 L N 1.715 122.946 121.223 0.014 0.000 2.661 448 L HA -0.063 4.334 4.340 0.094 0.000 0.236 448 L C 2.032 178.793 176.870 -0.182 0.000 1.176 448 L CA 0.928 55.835 54.840 0.112 0.000 0.836 448 L CB -0.633 41.596 42.059 0.283 0.000 0.960 448 L HN -0.059 nan 8.230 nan 0.000 0.455 449 K N 0.356 120.588 120.400 -0.282 0.000 2.519 449 K HA -0.033 4.343 4.320 0.094 0.000 0.196 449 K C 1.248 177.609 176.600 -0.398 0.000 1.041 449 K CA 0.987 56.976 56.287 -0.496 0.000 0.954 449 K CB -0.033 32.301 32.500 -0.277 0.000 0.774 449 K HN 0.453 nan 8.250 nan 0.000 0.480 450 G N 0.184 108.873 108.800 -0.184 0.000 4.657 450 G HA2 0.017 4.034 3.960 0.094 0.000 0.213 450 G HA3 0.017 4.034 3.960 0.094 0.000 0.213 450 G C -0.245 174.696 174.900 0.068 0.000 0.912 450 G CA -0.468 44.592 45.100 -0.067 0.000 0.815 450 G HN -0.063 nan 8.290 nan 0.000 0.384 451 K N 0.879 121.381 120.400 0.171 0.000 2.155 451 K HA 0.472 4.849 4.320 0.094 0.000 0.237 451 K C 0.161 176.869 176.600 0.180 0.000 1.040 451 K CA -0.264 56.118 56.287 0.158 0.000 0.912 451 K CB 0.872 33.456 32.500 0.139 0.000 1.137 451 K HN 0.089 nan 8.250 nan 0.000 0.498 452 K N 1.111 121.531 120.400 0.034 0.000 2.183 452 K HA 0.233 4.610 4.320 0.094 0.000 0.274 452 K C -0.077 176.388 176.600 -0.226 0.000 1.009 452 K CA -0.375 55.880 56.287 -0.055 0.000 0.888 452 K CB 1.250 33.718 32.500 -0.053 0.000 1.078 452 K HN 0.695 nan 8.250 nan 0.000 0.459 453 S N 0.626 116.079 115.700 -0.411 0.000 2.566 453 S HA 0.544 5.070 4.470 0.094 0.000 0.298 453 S C -0.504 173.845 174.600 -0.418 0.000 1.083 453 S CA -0.868 57.010 58.200 -0.536 0.000 0.978 453 S CB 1.141 63.702 63.200 -1.066 0.000 1.073 453 S HN 0.613 nan 8.310 nan 0.000 0.491 454 c N 3.287 121.740 118.600 -0.245 0.000 2.322 454 c HA 0.717 5.343 4.570 0.094 0.000 0.324 454 c C -0.735 173.496 174.090 0.236 0.000 1.249 454 c CA -0.651 55.575 56.329 -0.171 0.000 1.453 454 c CB -0.552 41.830 42.510 -0.212 0.000 2.145 454 c HN 0.901 nan 8.230 nan 0.000 0.466 455 H N 0.777 119.901 119.070 0.089 0.000 2.569 455 H HA 0.415 5.024 4.556 0.088 0.000 0.357 455 H C 1.147 176.523 175.328 0.081 0.000 1.153 455 H CA -0.484 55.665 56.048 0.169 0.000 1.193 455 H CB 1.042 30.978 29.762 0.290 0.000 1.602 455 H HN 0.663 nan 8.280 nan 0.000 0.523 456 T N -0.391 114.250 114.554 0.145 0.000 2.701 456 T HA 0.257 4.664 4.350 0.094 0.000 0.263 456 T C 0.794 175.411 174.700 -0.139 0.000 1.040 456 T CA 0.950 62.987 62.100 -0.106 0.000 1.147 456 T CB 0.054 68.733 68.868 -0.314 0.000 0.865 456 T HN 0.760 nan 8.240 nan 0.000 0.426 457 A N -0.227 122.584 122.820 -0.016 0.000 2.590 457 A HA 0.578 4.954 4.320 0.094 0.000 0.294 457 A C -1.027 176.557 177.584 -0.001 0.000 1.046 457 A CA -0.845 51.212 52.037 0.034 0.000 0.684 457 A CB 1.159 20.183 19.000 0.040 0.000 1.279 457 A HN 0.314 nan 8.150 nan 0.000 0.415 458 V N 1.706 121.523 119.914 -0.161 0.000 2.508 458 V HA 0.515 4.692 4.120 0.094 0.000 0.281 458 V C 1.470 177.275 176.094 -0.482 0.000 1.041 458 V CA 1.750 63.673 62.300 -0.629 0.000 1.016 458 V CB 0.429 31.709 31.823 -0.904 0.000 0.984 458 V HN 2.446 nan 8.190 nan 0.000 0.478 459 G N 4.648 113.151 108.800 -0.494 0.000 2.218 459 G HA2 -0.184 3.832 3.960 0.094 0.000 0.216 459 G HA3 -0.184 3.832 3.960 0.094 0.000 0.216 459 G C 0.303 175.244 174.900 0.067 0.000 0.994 459 G CA -0.235 44.782 45.100 -0.138 0.000 0.637 459 G HN 0.588 nan 8.290 nan 0.000 0.505 460 R N 0.563 121.119 120.500 0.093 0.000 2.528 460 R HA 0.588 4.985 4.340 0.094 0.000 0.271 460 R C 1.736 178.171 176.300 0.226 0.000 1.056 460 R CA 0.140 56.317 56.100 0.129 0.000 1.117 460 R CB 0.519 30.833 30.300 0.024 0.000 1.085 460 R HN 0.125 nan 8.270 nan 0.000 0.530 461 T N 1.497 116.218 114.554 0.278 0.000 2.516 461 T HA -0.298 4.108 4.350 0.094 0.000 0.261 461 T C 1.813 176.666 174.700 0.255 0.000 1.130 461 T CA 2.139 64.430 62.100 0.319 0.000 1.193 461 T CB -0.315 68.701 68.868 0.248 0.000 0.864 461 T HN 0.762 nan 8.240 nan 0.000 0.410 462 A N 1.077 124.077 122.820 0.301 0.000 1.873 462 A HA 0.188 4.565 4.320 0.094 0.000 0.215 462 A C 2.571 180.282 177.584 0.212 0.000 1.186 462 A CA 1.778 53.993 52.037 0.298 0.000 0.616 462 A CB -1.234 18.079 19.000 0.521 0.000 0.823 462 A HN 0.566 nan 8.150 nan 0.000 0.442 463 G N -3.281 105.619 108.800 0.167 0.000 2.744 463 G HA2 0.036 4.052 3.960 0.094 0.000 0.211 463 G HA3 0.036 4.052 3.960 0.094 0.000 0.211 463 G C 1.031 176.001 174.900 0.116 0.000 1.143 463 G CA 0.973 46.171 45.100 0.163 0.000 0.788 463 G HN 0.655 nan 8.290 nan 0.000 0.534 464 W N -1.002 120.217 121.300 -0.135 0.000 5.536 464 W HA 0.006 4.707 4.660 0.068 0.000 0.165 464 W C 1.594 177.969 176.519 -0.239 0.000 1.879 464 W CA 0.632 57.834 57.345 -0.238 0.000 1.983 464 W CB -0.304 29.069 29.460 -0.146 0.000 0.657 464 W HN -0.054 nan 8.180 nan 0.000 1.106 465 V N 3.414 123.439 119.914 0.186 0.000 2.220 465 V HA -0.397 3.780 4.120 0.094 0.000 0.250 465 V C 2.356 178.378 176.094 -0.120 0.000 1.053 465 V CA 2.661 64.996 62.300 0.058 0.000 1.019 465 V CB -1.401 30.532 31.823 0.183 0.000 0.646 465 V HN 0.107 nan 8.190 nan 0.000 0.455 466 I N 0.227 120.800 120.570 0.005 0.000 2.087 466 I HA -0.178 4.048 4.170 0.094 0.000 0.240 466 I C 0.303 176.309 176.117 -0.186 0.000 1.054 466 I CA 2.348 63.629 61.300 -0.033 0.000 1.311 466 I CB -2.915 35.116 38.000 0.052 0.000 1.024 466 I HN 0.363 nan 8.210 nan 0.000 0.402 467 P HA -0.162 nan 4.420 nan 0.000 0.210 467 P C 2.008 178.950 177.300 -0.598 0.000 1.185 467 P CA 1.478 64.226 63.100 -0.587 0.000 0.924 467 P CB -0.175 30.859 31.700 -1.110 0.000 0.786 468 M N -1.067 118.002 119.600 -0.886 0.000 2.346 468 M HA -0.056 4.481 4.480 0.094 0.000 0.263 468 M C 2.192 178.126 176.300 -0.610 0.000 1.064 468 M CA 1.853 56.536 55.300 -1.028 0.000 1.083 468 M CB -2.219 29.191 32.600 -1.984 0.000 1.399 468 M HN 0.048 nan 8.290 nan 0.000 0.435 469 G N 0.366 108.909 108.800 -0.429 0.000 2.421 469 G HA2 -0.163 3.854 3.960 0.094 0.000 0.216 469 G HA3 -0.163 3.854 3.960 0.094 0.000 0.216 469 G C 1.632 176.457 174.900 -0.125 0.000 1.171 469 G CA 0.347 45.325 45.100 -0.203 0.000 0.775 469 G HN 0.436 nan 8.290 nan 0.000 0.543 470 L N -0.302 120.851 121.223 -0.116 0.000 2.265 470 L HA -0.053 4.344 4.340 0.094 0.000 0.215 470 L C 2.617 179.472 176.870 -0.025 0.000 1.117 470 L CA 0.298 55.131 54.840 -0.012 0.000 0.782 470 L CB -0.307 41.831 42.059 0.132 0.000 0.914 470 L HN 0.181 nan 8.230 nan 0.000 0.441 471 I N -1.082 119.406 120.570 -0.136 0.000 2.270 471 I HA -0.217 4.010 4.170 0.094 0.000 0.239 471 I C 2.558 178.690 176.117 0.024 0.000 1.080 471 I CA 1.166 62.369 61.300 -0.161 0.000 1.383 471 I CB -0.638 37.138 38.000 -0.374 0.000 1.097 471 I HN 0.128 nan 8.210 nan 0.000 0.420 472 H N 0.697 119.764 119.070 -0.005 0.000 2.460 472 H HA -0.194 4.423 4.556 0.102 0.000 0.297 472 H C 1.881 177.220 175.328 0.019 0.000 1.103 472 H CA 1.963 58.066 56.048 0.091 0.000 1.292 472 H CB -0.262 29.614 29.762 0.190 0.000 1.376 472 H HN 0.277 nan 8.280 nan 0.000 0.531 473 N N -0.443 118.197 118.700 -0.099 0.000 2.333 473 N HA -0.022 4.774 4.740 0.094 0.000 0.178 473 N C 2.015 177.486 175.510 -0.066 0.000 1.018 473 N CA 0.597 53.552 53.050 -0.158 0.000 0.882 473 N CB 0.024 38.444 38.487 -0.111 0.000 0.984 473 N HN 0.284 nan 8.380 nan 0.000 0.434 474 R N -0.386 120.106 120.500 -0.013 0.000 2.062 474 R HA 0.012 4.408 4.340 0.094 0.000 0.213 474 R C 1.559 177.873 176.300 0.024 0.000 1.214 474 R CA 1.822 57.932 56.100 0.016 0.000 0.951 474 R CB -0.808 29.515 30.300 0.037 0.000 0.804 474 R HN 0.140 nan 8.270 nan 0.000 0.473 475 T N -0.409 114.169 114.554 0.040 0.000 2.714 475 T HA -0.160 4.247 4.350 0.094 0.000 0.268 475 T C 1.324 176.059 174.700 0.058 0.000 1.036 475 T CA 1.609 63.740 62.100 0.052 0.000 1.148 475 T CB -0.675 68.230 68.868 0.061 0.000 0.856 475 T HN 0.748 nan 8.240 nan 0.000 0.462 476 G N 0.913 109.763 108.800 0.084 0.000 2.162 476 G HA2 -0.272 3.744 3.960 0.094 0.000 0.260 476 G HA3 -0.272 3.744 3.960 0.094 0.000 0.260 476 G C 0.320 175.334 174.900 0.190 0.000 0.976 476 G CA 0.549 45.703 45.100 0.089 0.000 0.655 476 G HN 0.624 nan 8.290 nan 0.000 0.533 477 T N -1.252 113.403 114.554 0.168 0.000 2.862 477 T HA 0.469 4.875 4.350 0.094 0.000 0.276 477 T C 1.177 175.771 174.700 -0.176 0.000 0.974 477 T CA 0.194 62.301 62.100 0.013 0.000 0.966 477 T CB 1.950 70.786 68.868 -0.053 0.000 1.072 477 T HN 0.229 nan 8.240 nan 0.000 0.538 478 c N 0.560 118.903 118.600 -0.429 0.000 2.964 478 c HA 0.280 4.906 4.570 0.094 0.000 0.358 478 c C 1.118 174.412 174.090 -1.327 0.000 1.289 478 c CA -0.445 55.381 56.329 -0.838 0.000 1.856 478 c CB -0.810 41.418 42.510 -0.471 0.000 2.488 478 c HN 0.921 nan 8.230 nan 0.000 0.604 479 N N 0.864 119.137 118.700 -0.713 0.000 2.438 479 N HA 0.092 4.888 4.740 0.094 0.000 0.267 479 N C -0.066 175.136 175.510 -0.513 0.000 1.222 479 N CA 0.354 53.097 53.050 -0.512 0.000 0.930 479 N CB 0.092 38.454 38.487 -0.208 0.000 1.083 479 N HN 0.266 nan 8.380 nan 0.000 0.476 480 F N 1.189 121.183 119.950 0.073 0.000 2.694 480 F HA 0.226 4.793 4.527 0.067 0.000 0.292 480 F C 1.835 177.734 175.800 0.164 0.000 1.121 480 F CA -0.352 57.681 58.000 0.056 0.000 1.352 480 F CB -0.427 38.578 39.000 0.008 0.000 1.107 480 F HN 0.473 nan 8.300 nan 0.000 0.597 481 D N 1.144 121.749 120.400 0.342 0.000 2.182 481 D HA -0.189 4.508 4.640 0.094 0.000 0.201 481 D C 0.575 177.014 176.300 0.232 0.000 0.986 481 D CA 1.198 55.378 54.000 0.300 0.000 0.847 481 D CB -0.072 40.856 40.800 0.213 0.000 0.942 481 D HN 0.327 nan 8.370 nan 0.000 0.467 482 E N -0.867 119.428 120.200 0.158 0.000 2.341 482 E HA 0.079 4.486 4.350 0.094 0.000 0.279 482 E C -0.567 176.085 176.600 0.086 0.000 1.395 482 E CA -0.252 56.209 56.400 0.101 0.000 1.648 482 E CB 0.287 30.016 29.700 0.048 0.000 1.524 482 E HN 0.479 nan 8.360 nan 0.000 0.462 483 Y N -0.259 120.003 120.300 -0.064 0.000 2.437 483 Y HA 0.290 4.891 4.550 0.084 0.000 0.266 483 Y C -0.661 174.944 175.900 -0.491 0.000 1.077 483 Y CA -0.353 57.564 58.100 -0.305 0.000 1.235 483 Y CB 0.857 39.056 38.460 -0.435 0.000 1.303 483 Y HN 0.006 nan 8.280 nan 0.000 0.536 484 F N 0.017 120.042 119.950 0.126 0.000 2.563 484 F HA 0.297 4.870 4.527 0.076 0.000 0.316 484 F C 1.592 177.410 175.800 0.030 0.000 1.076 484 F CA -0.420 57.616 58.000 0.060 0.000 0.921 484 F CB 1.633 40.732 39.000 0.166 0.000 1.209 484 F HN -0.109 nan 8.300 nan 0.000 0.462 485 S N 0.276 116.089 115.700 0.188 0.000 2.383 485 S HA -0.091 4.435 4.470 0.094 0.000 0.229 485 S C -0.016 174.659 174.600 0.126 0.000 1.030 485 S CA 1.347 59.610 58.200 0.106 0.000 1.002 485 S CB -0.706 62.534 63.200 0.066 0.000 0.829 485 S HN 0.771 nan 8.310 nan 0.000 0.467 486 E N -1.926 118.367 120.200 0.156 0.000 2.392 486 E HA 0.624 5.031 4.350 0.094 0.000 0.281 486 E C -0.400 176.224 176.600 0.040 0.000 1.088 486 E CA -0.905 55.558 56.400 0.105 0.000 0.850 486 E CB 0.715 30.450 29.700 0.058 0.000 1.267 486 E HN 0.279 nan 8.360 nan 0.000 0.438 487 G N -0.411 108.383 108.800 -0.010 0.000 2.588 487 G HA2 0.553 4.569 3.960 0.094 0.000 0.281 487 G HA3 0.553 4.569 3.960 0.094 0.000 0.281 487 G C -1.625 173.199 174.900 -0.126 0.000 1.223 487 G CA -0.070 44.937 45.100 -0.155 0.000 0.871 487 G HN 0.963 nan 8.290 nan 0.000 0.492 488 c N -0.367 118.093 118.600 -0.233 0.000 2.871 488 c HA 0.842 5.469 4.570 0.094 0.000 0.378 488 c C -0.749 173.285 174.090 -0.093 0.000 1.052 488 c CA 0.506 56.788 56.329 -0.077 0.000 1.250 488 c CB 0.301 42.845 42.510 0.057 0.000 1.689 488 c HN 1.940 nan 8.230 nan 0.000 0.506 489 A N 7.276 130.123 122.820 0.045 0.000 2.768 489 A HA 0.695 5.071 4.320 0.094 0.000 0.298 489 A C -2.878 174.779 177.584 0.121 0.000 1.159 489 A CA -0.850 51.282 52.037 0.158 0.000 0.783 489 A CB 0.536 19.753 19.000 0.362 0.000 1.333 489 A HN 0.635 nan 8.150 nan 0.000 0.412 490 P HA 0.086 nan 4.420 nan 0.000 0.272 490 P C 1.382 178.725 177.300 0.072 0.000 1.194 490 P CA 2.629 65.828 63.100 0.164 0.000 0.777 490 P CB 0.533 32.468 31.700 0.392 0.000 0.814 491 G N 0.059 108.876 108.800 0.027 0.000 2.220 491 G HA2 -0.278 3.739 3.960 0.094 0.000 0.269 491 G HA3 -0.278 3.739 3.960 0.094 0.000 0.269 491 G C 0.545 175.404 174.900 -0.068 0.000 0.977 491 G CA 0.471 45.551 45.100 -0.033 0.000 0.634 491 G HN 0.644 nan 8.290 nan 0.000 0.539 492 S N 1.497 117.170 115.700 -0.046 0.000 2.617 492 S HA 0.533 5.059 4.470 0.094 0.000 0.269 492 S C -2.102 172.501 174.600 0.005 0.000 1.292 492 S CA -0.814 57.363 58.200 -0.037 0.000 1.010 492 S CB 1.131 64.342 63.200 0.019 0.000 0.944 492 S HN 0.145 nan 8.310 nan 0.000 0.536 493 P HA -0.035 nan 4.420 nan 0.000 0.245 493 P C -1.713 175.608 177.300 0.035 0.000 1.123 493 P CA -0.595 62.525 63.100 0.033 0.000 0.853 493 P CB -0.078 31.657 31.700 0.058 0.000 0.786 494 P HA -0.251 nan 4.420 nan 0.000 0.217 494 P C 0.023 177.341 177.300 0.029 0.000 1.158 494 P CA 1.675 64.788 63.100 0.022 0.000 0.887 494 P CB 0.016 31.723 31.700 0.012 0.000 0.792 495 N N 0.675 119.393 118.700 0.030 0.000 3.083 495 N HA 0.184 4.980 4.740 0.094 0.000 0.260 495 N C -0.012 175.524 175.510 0.044 0.000 1.163 495 N CA 0.185 53.255 53.050 0.033 0.000 1.060 495 N CB 0.360 38.863 38.487 0.026 0.000 1.345 495 N HN 0.266 nan 8.380 nan 0.000 0.515 496 S N -0.326 115.407 115.700 0.055 0.000 2.596 496 S HA 0.420 4.947 4.470 0.094 0.000 0.270 496 S C 0.992 175.641 174.600 0.082 0.000 1.155 496 S CA -0.881 57.363 58.200 0.074 0.000 0.827 496 S CB 2.229 65.485 63.200 0.093 0.000 1.130 496 S HN 0.098 nan 8.310 nan 0.000 0.467 497 R N 0.276 120.834 120.500 0.097 0.000 2.133 497 R HA -0.044 4.352 4.340 0.094 0.000 0.247 497 R C 1.557 177.922 176.300 0.108 0.000 1.151 497 R CA 1.094 57.256 56.100 0.102 0.000 0.971 497 R CB -1.156 29.221 30.300 0.127 0.000 0.866 497 R HN 0.615 nan 8.270 nan 0.000 0.447 498 L N -0.277 121.027 121.223 0.135 0.000 2.376 498 L HA -0.081 4.315 4.340 0.094 0.000 0.219 498 L C 2.057 178.972 176.870 0.074 0.000 1.133 498 L CA 0.979 55.890 54.840 0.118 0.000 0.816 498 L CB -0.708 41.475 42.059 0.208 0.000 0.933 498 L HN 0.213 nan 8.230 nan 0.000 0.449 499 c N -1.320 117.325 118.600 0.076 0.000 2.634 499 c HA 0.010 4.636 4.570 0.094 0.000 0.268 499 c C 2.565 176.691 174.090 0.060 0.000 1.322 499 c CA -0.361 56.007 56.329 0.064 0.000 1.737 499 c CB 0.014 42.557 42.510 0.054 0.000 1.976 499 c HN 0.521 nan 8.230 nan 0.000 0.547 500 Q N 1.010 120.845 119.800 0.057 0.000 1.978 500 Q HA -0.294 4.102 4.340 0.094 0.000 0.211 500 Q C 2.625 178.660 176.000 0.059 0.000 1.013 500 Q CA 2.488 58.322 55.803 0.051 0.000 0.869 500 Q CB -0.635 28.132 28.738 0.048 0.000 0.953 500 Q HN 0.672 nan 8.270 nan 0.000 0.415 501 L N 0.061 121.318 121.223 0.056 0.000 2.349 501 L HA -0.080 4.317 4.340 0.094 0.000 0.220 501 L C 1.635 178.632 176.870 0.213 0.000 1.130 501 L CA 1.010 55.898 54.840 0.080 0.000 0.791 501 L CB -1.558 40.496 42.059 -0.009 0.000 0.918 501 L HN 0.310 nan 8.230 nan 0.000 0.444 502 c N -0.224 118.484 118.600 0.181 0.000 2.679 502 c HA 0.263 4.890 4.570 0.094 0.000 0.417 502 c C 1.990 176.108 174.090 0.046 0.000 1.302 502 c CA 0.016 56.467 56.329 0.203 0.000 1.973 502 c CB 0.780 43.357 42.510 0.111 0.000 2.715 502 c HN 0.741 nan 8.230 nan 0.000 0.628 503 Q N 0.921 120.611 119.800 -0.184 0.000 2.392 503 Q HA 0.253 4.649 4.340 0.094 0.000 0.219 503 Q C 1.229 177.133 176.000 -0.161 0.000 0.895 503 Q CA 1.018 56.675 55.803 -0.245 0.000 0.929 503 Q CB 0.066 28.489 28.738 -0.524 0.000 1.077 503 Q HN 1.191 nan 8.270 nan 0.000 0.532 504 G N 0.226 108.950 108.800 -0.128 0.000 2.466 504 G HA2 -0.261 3.756 3.960 0.094 0.000 0.218 504 G HA3 -0.261 3.756 3.960 0.094 0.000 0.218 504 G C 0.439 175.295 174.900 -0.073 0.000 1.237 504 G CA 0.174 45.230 45.100 -0.074 0.000 0.954 504 G HN 0.146 nan 8.290 nan 0.000 0.580 505 S N -1.286 114.381 115.700 -0.054 0.000 2.545 505 S HA 0.435 4.961 4.470 0.094 0.000 0.232 505 S C 1.979 176.539 174.600 -0.066 0.000 1.070 505 S CA 1.893 60.061 58.200 -0.054 0.000 0.923 505 S CB -0.183 62.984 63.200 -0.055 0.000 0.806 505 S HN 2.729 nan 8.310 nan 0.000 0.506 506 G N -0.274 108.490 108.800 -0.060 0.000 2.231 506 G HA2 -0.027 3.989 3.960 0.094 0.000 0.206 506 G HA3 -0.027 3.989 3.960 0.094 0.000 0.206 506 G C 0.456 175.331 174.900 -0.042 0.000 0.996 506 G CA 0.098 45.166 45.100 -0.052 0.000 0.645 506 G HN 0.973 nan 8.290 nan 0.000 0.498 507 G N -0.365 108.408 108.800 -0.045 0.000 3.310 507 G HA2 0.641 4.658 3.960 0.094 0.000 0.174 507 G HA3 0.641 4.658 3.960 0.094 0.000 0.174 507 G C 1.205 176.086 174.900 -0.032 0.000 1.097 507 G CA 0.171 45.248 45.100 -0.038 0.000 0.795 507 G HN 0.476 nan 8.290 nan 0.000 0.670 508 I N 1.892 122.443 120.570 -0.032 0.000 2.720 508 I HA -0.159 4.067 4.170 0.094 0.000 0.208 508 I C -0.906 175.199 176.117 -0.020 0.000 0.908 508 I CA 1.671 62.956 61.300 -0.025 0.000 1.222 508 I CB -1.498 36.486 38.000 -0.027 0.000 0.933 508 I HN 0.234 nan 8.210 nan 0.000 0.360 509 P HA 0.264 nan 4.420 nan 0.000 0.300 509 P C -2.280 175.012 177.300 -0.013 0.000 1.356 509 P CA -1.411 61.682 63.100 -0.012 0.000 0.823 509 P CB 1.377 33.073 31.700 -0.006 0.000 0.934 510 P HA -0.263 nan 4.420 nan 0.000 0.239 510 P C -0.096 177.196 177.300 -0.013 0.000 0.787 510 P CA 1.643 64.734 63.100 -0.015 0.000 1.114 510 P CB -0.149 31.545 31.700 -0.010 0.000 0.735 511 E N -4.025 116.172 120.200 -0.004 0.000 3.243 511 E HA -0.110 4.297 4.350 0.094 0.000 0.333 511 E C -0.326 176.271 176.600 -0.004 0.000 0.867 511 E CA -0.005 56.398 56.400 0.005 0.000 1.143 511 E CB -1.593 28.128 29.700 0.034 0.000 1.539 511 E HN 0.492 nan 8.360 nan 0.000 0.393 512 K N 0.289 120.684 120.400 -0.009 0.000 2.322 512 K HA 0.389 4.765 4.320 0.094 0.000 0.283 512 K C 0.626 177.230 176.600 0.006 0.000 1.042 512 K CA 0.232 56.514 56.287 -0.009 0.000 0.958 512 K CB 1.803 34.297 32.500 -0.010 0.000 0.984 512 K HN 0.325 nan 8.250 nan 0.000 0.473 513 c N 1.543 120.155 118.600 0.020 0.000 4.617 513 c HA -0.173 4.453 4.570 0.094 0.000 0.260 513 c C 0.545 174.648 174.090 0.022 0.000 1.288 513 c CA 0.526 56.879 56.329 0.039 0.000 1.668 513 c CB -2.119 40.412 42.510 0.035 0.000 1.518 513 c HN 0.767 nan 8.230 nan 0.000 0.708 514 V N 1.670 121.579 119.914 -0.008 0.000 2.775 514 V HA 0.605 4.781 4.120 0.094 0.000 0.299 514 V C 0.932 176.960 176.094 -0.109 0.000 1.062 514 V CA 0.791 63.053 62.300 -0.064 0.000 1.063 514 V CB 1.726 33.493 31.823 -0.092 0.000 0.994 514 V HN 1.067 nan 8.190 nan 0.000 0.483 515 A N 5.340 128.074 122.820 -0.144 0.000 3.078 515 A HA 0.657 5.034 4.320 0.094 0.000 0.279 515 A C 0.269 177.455 177.584 -0.664 0.000 1.594 515 A CA 0.534 52.472 52.037 -0.164 0.000 1.301 515 A CB -0.400 18.604 19.000 0.007 0.000 1.162 515 A HN 1.215 nan 8.150 nan 0.000 0.585 516 S N -0.402 114.495 115.700 -1.338 0.000 2.611 516 S HA 0.379 4.905 4.470 0.094 0.000 0.268 516 S C 1.195 174.982 174.600 -1.356 0.000 1.156 516 S CA 0.264 57.654 58.200 -1.351 0.000 0.817 516 S CB 0.642 63.403 63.200 -0.732 0.000 1.122 516 S HN 1.211 nan 8.310 nan 0.000 0.466 517 S N 1.054 116.400 115.700 -0.590 0.000 2.440 517 S HA -0.163 4.363 4.470 0.094 0.000 0.238 517 S C 1.377 176.036 174.600 0.098 0.000 1.010 517 S CA 1.639 59.850 58.200 0.018 0.000 0.972 517 S CB -1.102 62.197 63.200 0.164 0.000 0.774 517 S HN 0.804 nan 8.310 nan 0.000 0.501 518 H N 1.258 120.237 119.070 -0.152 0.000 2.319 518 H HA -0.047 4.565 4.556 0.093 0.000 0.297 518 H C 1.193 176.481 175.328 -0.068 0.000 1.097 518 H CA 1.238 57.230 56.048 -0.093 0.000 1.285 518 H CB -0.178 29.517 29.762 -0.111 0.000 1.368 518 H HN 0.543 nan 8.280 nan 0.000 0.495 519 E N 1.734 121.963 120.200 0.048 0.000 2.344 519 E HA -0.008 4.398 4.350 0.094 0.000 0.270 519 E C 0.684 177.327 176.600 0.071 0.000 1.021 519 E CA -0.103 56.318 56.400 0.033 0.000 0.887 519 E CB 0.823 30.549 29.700 0.042 0.000 0.997 519 E HN 0.119 nan 8.360 nan 0.000 0.429 520 K N 3.227 123.590 120.400 -0.061 0.000 2.009 520 K HA -0.177 4.199 4.320 0.094 0.000 0.210 520 K C 0.817 177.405 176.600 -0.020 0.000 1.049 520 K CA 1.521 57.734 56.287 -0.124 0.000 0.929 520 K CB -0.278 31.988 32.500 -0.389 0.000 0.714 520 K HN 0.591 nan 8.250 nan 0.000 0.440 521 Y N -0.331 119.995 120.300 0.044 0.000 2.477 521 Y HA 0.083 4.685 4.550 0.087 0.000 0.303 521 Y C 0.333 176.278 175.900 0.075 0.000 1.202 521 Y CA -1.079 57.029 58.100 0.015 0.000 1.282 521 Y CB -0.996 37.447 38.460 -0.029 0.000 1.071 521 Y HN -0.037 nan 8.280 nan 0.000 0.510 522 F N 1.238 121.261 119.950 0.122 0.000 2.456 522 F HA 0.510 5.089 4.527 0.086 0.000 0.358 522 F C 0.834 176.683 175.800 0.081 0.000 1.095 522 F CA 0.558 58.607 58.000 0.083 0.000 1.216 522 F CB 0.151 39.182 39.000 0.051 0.000 1.125 522 F HN 0.251 nan 8.300 nan 0.000 0.549 523 G N 4.705 112.967 108.800 -0.898 0.000 2.661 523 G HA2 -0.295 3.722 3.960 0.094 0.000 0.685 523 G HA3 -0.295 3.722 3.960 0.094 0.000 0.685 523 G C -0.282 174.466 174.900 -0.254 0.000 1.298 523 G CA -0.278 44.413 45.100 -0.682 0.000 0.855 523 G HN 0.723 nan 8.290 nan 0.000 0.560 524 Y N 0.560 120.780 120.300 -0.132 0.000 2.081 524 Y HA -0.151 4.459 4.550 0.099 0.000 0.280 524 Y C 3.426 179.307 175.900 -0.031 0.000 1.163 524 Y CA 3.271 61.328 58.100 -0.072 0.000 1.135 524 Y CB -0.796 37.601 38.460 -0.106 0.000 0.970 524 Y HN 0.905 nan 8.280 nan 0.000 0.498 525 T N -3.414 111.249 114.554 0.182 0.000 2.985 525 T HA 0.020 4.426 4.350 0.094 0.000 0.266 525 T C 2.277 177.114 174.700 0.229 0.000 1.076 525 T CA 0.833 63.053 62.100 0.199 0.000 1.135 525 T CB -0.942 68.057 68.868 0.217 0.000 0.890 525 T HN 0.349 nan 8.240 nan 0.000 0.480 526 G N 1.593 110.493 108.800 0.168 0.000 2.421 526 G HA2 0.016 4.033 3.960 0.094 0.000 0.216 526 G HA3 0.016 4.033 3.960 0.094 0.000 0.216 526 G C 1.931 176.898 174.900 0.111 0.000 1.171 526 G CA 0.842 46.046 45.100 0.174 0.000 0.775 526 G HN 0.708 nan 8.290 nan 0.000 0.543 527 A N 0.613 123.463 122.820 0.050 0.000 1.908 527 A HA 0.018 4.394 4.320 0.094 0.000 0.218 527 A C 2.340 179.867 177.584 -0.094 0.000 1.181 527 A CA 1.493 53.513 52.037 -0.029 0.000 0.627 527 A CB -0.492 18.524 19.000 0.027 0.000 0.818 527 A HN 0.364 nan 8.150 nan 0.000 0.445 528 L N -0.307 120.904 121.223 -0.020 0.000 2.042 528 L HA -0.221 4.176 4.340 0.094 0.000 0.210 528 L C 2.583 179.423 176.870 -0.051 0.000 1.076 528 L CA 2.551 57.368 54.840 -0.038 0.000 0.749 528 L CB -0.735 41.349 42.059 0.042 0.000 0.893 528 L HN 0.594 nan 8.230 nan 0.000 0.432 529 R N -0.500 119.910 120.500 -0.150 0.000 2.082 529 R HA -0.250 4.146 4.340 0.094 0.000 0.234 529 R C 2.686 178.712 176.300 -0.457 0.000 1.136 529 R CA 2.223 57.967 56.100 -0.594 0.000 0.935 529 R CB -0.932 28.741 30.300 -1.045 0.000 0.842 529 R HN 0.626 nan 8.270 nan 0.000 0.430 530 c N 0.948 119.127 118.600 -0.701 0.000 2.391 530 c HA -0.162 4.464 4.570 0.094 0.000 0.276 530 c C 2.619 176.390 174.090 -0.532 0.000 1.217 530 c CA 1.181 56.776 56.329 -1.223 0.000 1.766 530 c CB -1.292 40.351 42.510 -1.445 0.000 2.046 530 c HN 0.688 nan 8.230 nan 0.000 0.475 531 L N 1.222 122.261 121.223 -0.307 0.000 1.989 531 L HA -0.060 4.336 4.340 0.094 0.000 0.211 531 L C 2.599 179.455 176.870 -0.024 0.000 1.071 531 L CA 2.494 57.255 54.840 -0.132 0.000 0.749 531 L CB -1.009 41.020 42.059 -0.049 0.000 0.890 531 L HN 0.292 nan 8.230 nan 0.000 0.431 532 V N 0.391 120.340 119.914 0.059 0.000 2.392 532 V HA -0.238 3.938 4.120 0.094 0.000 0.249 532 V C 1.218 177.336 176.094 0.040 0.000 1.059 532 V CA 2.010 64.402 62.300 0.154 0.000 1.051 532 V CB -1.009 30.987 31.823 0.289 0.000 0.658 532 V HN 0.797 nan 8.190 nan 0.000 0.455 533 E N -0.971 119.193 120.200 -0.061 0.000 3.666 533 E HA 0.400 4.807 4.350 0.094 0.000 0.230 533 E C 0.062 176.623 176.600 -0.066 0.000 1.235 533 E CA -0.422 55.953 56.400 -0.041 0.000 1.096 533 E CB 0.908 30.594 29.700 -0.023 0.000 1.287 533 E HN 0.077 nan 8.360 nan 0.000 0.406 534 K N -0.090 120.260 120.400 -0.084 0.000 0.935 534 K HA 0.018 4.394 4.320 0.094 0.000 0.060 534 K C 0.320 176.857 176.600 -0.105 0.000 2.436 534 K CA 0.945 57.181 56.287 -0.084 0.000 0.971 534 K CB -0.373 32.073 32.500 -0.089 0.000 2.719 534 K HN 0.447 nan 8.250 nan 0.000 0.315 535 G N 0.086 108.798 108.800 -0.146 0.000 3.108 535 G HA2 0.500 4.516 3.960 0.094 0.000 0.268 535 G HA3 0.500 4.516 3.960 0.094 0.000 0.268 535 G C -0.141 174.704 174.900 -0.090 0.000 1.361 535 G CA -0.055 44.965 45.100 -0.133 0.000 1.047 535 G HN -0.076 nan 8.290 nan 0.000 0.540 536 D N -1.631 118.713 120.400 -0.094 0.000 2.470 536 D HA 0.167 4.863 4.640 0.094 0.000 0.238 536 D C 0.443 176.697 176.300 -0.076 0.000 1.054 536 D CA 0.706 54.673 54.000 -0.055 0.000 0.896 536 D CB 1.462 42.248 40.800 -0.022 0.000 1.118 536 D HN 0.097 nan 8.370 nan 0.000 0.497 537 V N 0.608 120.423 119.914 -0.165 0.000 2.876 537 V HA 0.775 4.952 4.120 0.094 0.000 0.312 537 V C -0.711 175.176 176.094 -0.345 0.000 1.085 537 V CA -1.140 61.004 62.300 -0.261 0.000 0.945 537 V CB 2.110 33.707 31.823 -0.376 0.000 1.017 537 V HN 0.090 nan 8.190 nan 0.000 0.428 538 A N 2.822 125.423 122.820 -0.366 0.000 2.356 538 A HA 0.913 5.290 4.320 0.094 0.000 0.310 538 A C -1.444 175.923 177.584 -0.362 0.000 1.075 538 A CA -0.327 51.549 52.037 -0.268 0.000 0.746 538 A CB 1.005 19.909 19.000 -0.159 0.000 1.221 538 A HN 0.562 nan 8.150 nan 0.000 0.443 539 F N 1.612 121.619 119.950 0.094 0.000 2.436 539 F HA 0.813 5.394 4.527 0.090 0.000 0.340 539 F C 0.229 176.102 175.800 0.121 0.000 1.113 539 F CA -0.334 57.730 58.000 0.106 0.000 1.022 539 F CB 1.672 40.708 39.000 0.060 0.000 1.128 539 F HN 0.544 nan 8.300 nan 0.000 0.466 540 I N 0.094 120.854 120.570 0.316 0.000 3.299 540 I HA 0.144 4.371 4.170 0.094 0.000 0.322 540 I C -0.876 175.402 176.117 0.270 0.000 1.338 540 I CA -0.581 60.908 61.300 0.315 0.000 0.905 540 I CB 1.545 39.657 38.000 0.186 0.000 1.277 540 I HN 0.482 nan 8.210 nan 0.000 0.482 541 Q N -0.082 119.792 119.800 0.123 0.000 2.471 541 Q HA 0.093 4.489 4.340 0.094 0.000 0.223 541 Q C 0.357 176.235 176.000 -0.203 0.000 1.045 541 Q CA 0.452 56.133 55.803 -0.204 0.000 0.956 541 Q CB 0.726 28.896 28.738 -0.948 0.000 1.249 541 Q HN 0.707 nan 8.270 nan 0.000 0.549 542 H N -1.493 117.449 119.070 -0.213 0.000 2.535 542 H HA 0.125 4.737 4.556 0.094 0.000 0.273 542 H C 1.083 176.094 175.328 -0.529 0.000 0.983 542 H CA 1.099 56.894 56.048 -0.422 0.000 1.238 542 H CB 0.228 29.546 29.762 -0.739 0.000 1.412 542 H HN 0.424 nan 8.280 nan 0.000 0.562 543 S N -1.654 113.560 115.700 -0.810 0.000 2.539 543 S HA 0.081 4.607 4.470 0.094 0.000 0.221 543 S C 1.409 175.786 174.600 -0.371 0.000 0.987 543 S CA 0.060 57.947 58.200 -0.521 0.000 0.929 543 S CB -0.133 62.705 63.200 -0.604 0.000 0.832 543 S HN 0.337 nan 8.310 nan 0.000 0.492 544 T N 3.086 117.418 114.554 -0.370 0.000 2.635 544 T HA -0.116 4.290 4.350 0.094 0.000 0.267 544 T C 1.848 176.437 174.700 -0.186 0.000 1.040 544 T CA 1.873 63.821 62.100 -0.255 0.000 1.156 544 T CB -0.649 68.115 68.868 -0.173 0.000 0.863 544 T HN 0.289 nan 8.240 nan 0.000 0.430 545 V N 1.554 121.351 119.914 -0.195 0.000 2.255 545 V HA -0.236 3.940 4.120 0.094 0.000 0.247 545 V C 2.537 178.568 176.094 -0.106 0.000 1.051 545 V CA 2.343 64.523 62.300 -0.200 0.000 1.018 545 V CB -0.687 31.026 31.823 -0.183 0.000 0.641 545 V HN 0.629 nan 8.190 nan 0.000 0.445 546 E N 0.047 120.195 120.200 -0.086 0.000 2.204 546 E HA -0.257 4.150 4.350 0.094 0.000 0.195 546 E C 1.993 178.552 176.600 -0.069 0.000 0.990 546 E CA 1.568 57.937 56.400 -0.051 0.000 0.821 546 E CB -0.120 29.558 29.700 -0.036 0.000 0.750 546 E HN 0.741 nan 8.360 nan 0.000 0.477 547 E N -0.108 120.028 120.200 -0.106 0.000 2.216 547 E HA -0.038 4.369 4.350 0.094 0.000 0.192 547 E C 1.451 177.998 176.600 -0.087 0.000 0.988 547 E CA 0.513 56.851 56.400 -0.103 0.000 0.834 547 E CB 0.072 29.690 29.700 -0.136 0.000 0.772 547 E HN 0.323 nan 8.360 nan 0.000 0.479 548 N N 0.975 119.627 118.700 -0.081 0.000 2.336 548 N HA -0.011 4.786 4.740 0.094 0.000 0.189 548 N C 0.184 175.649 175.510 -0.076 0.000 1.113 548 N CA 0.485 53.478 53.050 -0.095 0.000 0.858 548 N CB 0.786 39.242 38.487 -0.052 0.000 0.970 548 N HN 0.142 nan 8.380 nan 0.000 0.471 549 T N -3.878 110.657 114.554 -0.032 0.000 2.932 549 T HA 0.600 5.006 4.350 0.094 0.000 0.289 549 T C 0.766 175.458 174.700 -0.013 0.000 1.039 549 T CA -0.297 61.807 62.100 0.007 0.000 1.024 549 T CB 2.438 71.350 68.868 0.074 0.000 1.090 549 T HN 0.085 nan 8.240 nan 0.000 0.496 550 G N -0.195 108.601 108.800 -0.007 0.000 2.248 550 G HA2 0.264 4.280 3.960 0.094 0.000 0.252 550 G HA3 0.264 4.280 3.960 0.094 0.000 0.252 550 G C 1.115 175.998 174.900 -0.029 0.000 1.085 550 G CA 0.378 45.470 45.100 -0.013 0.000 0.845 550 G HN 2.369 nan 8.290 nan 0.000 0.494 551 G N -0.617 108.159 108.800 -0.040 0.000 2.186 551 G HA2 -0.368 3.648 3.960 0.094 0.000 0.266 551 G HA3 -0.368 3.648 3.960 0.094 0.000 0.266 551 G C 1.033 175.896 174.900 -0.062 0.000 0.982 551 G CA 1.458 46.527 45.100 -0.052 0.000 0.670 551 G HN 1.084 nan 8.290 nan 0.000 0.533 552 K N -0.239 120.122 120.400 -0.066 0.000 2.551 552 K HA 0.109 4.485 4.320 0.094 0.000 0.192 552 K C 0.610 177.152 176.600 -0.096 0.000 1.027 552 K CA 0.640 56.885 56.287 -0.071 0.000 1.059 552 K CB 0.090 32.552 32.500 -0.064 0.000 0.831 552 K HN 0.576 nan 8.250 nan 0.000 0.508 553 N N 0.589 119.212 118.700 -0.128 0.000 2.554 553 N HA 0.050 4.847 4.740 0.094 0.000 0.271 553 N C -1.170 174.212 175.510 -0.213 0.000 1.081 553 N CA -0.465 52.475 53.050 -0.184 0.000 0.994 553 N CB 0.818 39.142 38.487 -0.272 0.000 1.641 553 N HN -0.205 nan 8.380 nan 0.000 0.511 554 K N 1.741 122.032 120.400 -0.183 0.000 2.981 554 K HA 0.339 4.716 4.320 0.094 0.000 0.213 554 K C -0.243 176.247 176.600 -0.183 0.000 1.154 554 K CA -0.365 55.826 56.287 -0.159 0.000 1.111 554 K CB 0.917 33.362 32.500 -0.091 0.000 0.975 554 K HN 0.437 nan 8.250 nan 0.000 0.462 555 A N 0.717 123.334 122.820 -0.339 0.000 2.322 555 A HA 0.397 4.773 4.320 0.094 0.000 0.269 555 A C 1.455 178.885 177.584 -0.256 0.000 1.094 555 A CA 0.453 52.300 52.037 -0.318 0.000 0.807 555 A CB -0.113 18.532 19.000 -0.591 0.000 1.047 555 A HN 0.499 nan 8.150 nan 0.000 0.487 556 D N 1.123 121.536 120.400 0.022 0.000 2.218 556 D HA -0.275 4.421 4.640 0.094 0.000 0.194 556 D C 1.449 177.847 176.300 0.164 0.000 1.007 556 D CA 2.501 56.573 54.000 0.120 0.000 0.879 556 D CB -0.764 40.159 40.800 0.205 0.000 0.918 556 D HN 0.793 nan 8.370 nan 0.000 0.449 557 W N -0.801 120.530 121.300 0.051 0.000 2.681 557 W HA 0.424 5.144 4.660 0.100 0.000 0.311 557 W C 2.548 179.105 176.519 0.063 0.000 1.100 557 W CA 1.010 58.392 57.345 0.061 0.000 1.504 557 W CB -1.026 28.483 29.460 0.083 0.000 1.201 557 W HN 0.380 nan 8.180 nan 0.000 0.488 558 A N 2.147 124.726 122.820 -0.402 0.000 2.104 558 A HA -0.285 4.091 4.320 0.094 0.000 0.223 558 A C 2.193 179.648 177.584 -0.216 0.000 1.164 558 A CA 4.092 55.904 52.037 -0.375 0.000 0.659 558 A CB -1.292 17.185 19.000 -0.872 0.000 0.808 558 A HN 0.497 nan 8.150 nan 0.000 0.465 559 K N -0.464 119.805 120.400 -0.218 0.000 2.163 559 K HA -0.271 4.105 4.320 0.094 0.000 0.210 559 K C 1.569 178.136 176.600 -0.056 0.000 1.048 559 K CA 2.429 58.643 56.287 -0.121 0.000 0.928 559 K CB -0.956 31.497 32.500 -0.079 0.000 0.716 559 K HN 0.677 nan 8.250 nan 0.000 0.459 560 N N -1.356 117.333 118.700 -0.019 0.000 2.184 560 N HA 0.215 5.011 4.740 0.094 0.000 0.206 560 N C -0.795 174.727 175.510 0.020 0.000 1.151 560 N CA -0.426 52.626 53.050 0.003 0.000 0.878 560 N CB 0.189 38.685 38.487 0.015 0.000 1.014 560 N HN 0.270 nan 8.380 nan 0.000 0.512 561 L N 1.844 123.092 121.223 0.042 0.000 2.456 561 L HA 0.129 4.525 4.340 0.094 0.000 0.272 561 L C 0.280 177.201 176.870 0.084 0.000 1.189 561 L CA 0.698 55.595 54.840 0.095 0.000 0.846 561 L CB 0.508 42.693 42.059 0.211 0.000 1.111 561 L HN 0.195 nan 8.230 nan 0.000 0.475 562 Q N 4.163 124.013 119.800 0.083 0.000 2.413 562 Q HA 0.414 4.810 4.340 0.094 0.000 0.276 562 Q C -0.387 175.703 176.000 0.151 0.000 1.099 562 Q CA -0.747 55.103 55.803 0.078 0.000 0.814 562 Q CB 1.912 30.665 28.738 0.026 0.000 1.379 562 Q HN 0.707 nan 8.270 nan 0.000 0.436 563 M N -1.010 118.683 119.600 0.156 0.000 3.376 563 M HA 0.282 4.818 4.480 0.094 0.000 0.218 563 M C -1.292 175.100 176.300 0.154 0.000 1.295 563 M CA 0.411 55.846 55.300 0.225 0.000 1.386 563 M CB -0.577 32.116 32.600 0.156 0.000 1.205 563 M HN 0.434 nan 8.290 nan 0.000 0.496 564 D N -0.581 119.870 120.400 0.085 0.000 2.449 564 D HA 0.015 4.711 4.640 0.094 0.000 0.255 564 D C 0.371 176.651 176.300 -0.033 0.000 1.121 564 D CA -0.059 53.962 54.000 0.035 0.000 0.830 564 D CB 0.526 41.333 40.800 0.012 0.000 1.280 564 D HN 0.353 nan 8.370 nan 0.000 0.522 565 D N 0.081 120.395 120.400 -0.143 0.000 2.324 565 D HA 0.081 4.777 4.640 0.094 0.000 0.235 565 D C -0.390 175.547 176.300 -0.604 0.000 1.095 565 D CA 0.434 54.213 54.000 -0.367 0.000 0.871 565 D CB 0.172 40.677 40.800 -0.492 0.000 0.906 565 D HN 0.166 nan 8.370 nan 0.000 0.522 566 F N 0.360 120.323 119.950 0.022 0.000 2.599 566 F HA 0.400 4.983 4.527 0.094 0.000 0.311 566 F C 0.308 176.123 175.800 0.025 0.000 1.076 566 F CA -0.951 57.063 58.000 0.023 0.000 0.937 566 F CB 2.088 41.103 39.000 0.026 0.000 1.282 566 F HN -0.380 nan 8.300 nan 0.000 0.460 567 E N 1.843 122.189 120.200 0.244 0.000 2.383 567 E HA 0.535 4.941 4.350 0.094 0.000 0.275 567 E C -1.478 175.201 176.600 0.132 0.000 0.918 567 E CA -0.887 55.602 56.400 0.148 0.000 0.764 567 E CB 3.210 32.971 29.700 0.102 0.000 1.252 567 E HN 0.418 nan 8.360 nan 0.000 0.449 568 L N 2.126 123.413 121.223 0.106 0.000 2.375 568 L HA 0.415 4.812 4.340 0.094 0.000 0.271 568 L C -0.256 176.677 176.870 0.105 0.000 1.107 568 L CA -0.662 54.237 54.840 0.099 0.000 0.806 568 L CB 0.475 42.590 42.059 0.093 0.000 1.146 568 L HN 0.306 nan 8.230 nan 0.000 0.447 569 L N 2.041 123.343 121.223 0.131 0.000 2.262 569 L HA 0.320 4.717 4.340 0.094 0.000 0.288 569 L C -0.613 176.309 176.870 0.087 0.000 1.035 569 L CA -0.553 54.393 54.840 0.176 0.000 0.820 569 L CB 1.210 43.468 42.059 0.330 0.000 1.204 569 L HN 0.655 nan 8.230 nan 0.000 0.424 570 c N 2.311 120.932 118.600 0.036 0.000 2.566 570 c HA 0.107 4.733 4.570 0.094 0.000 0.393 570 c C 2.088 176.050 174.090 -0.213 0.000 1.309 570 c CA -0.405 55.887 56.329 -0.062 0.000 1.801 570 c CB 0.129 42.625 42.510 -0.023 0.000 2.493 570 c HN 0.989 nan 8.230 nan 0.000 0.575 571 T N 1.848 116.176 114.554 -0.377 0.000 2.691 571 T HA -0.323 4.083 4.350 0.094 0.000 0.236 571 T C 0.240 174.545 174.700 -0.659 0.000 1.238 571 T CA 2.528 64.239 62.100 -0.648 0.000 1.098 571 T CB -0.425 68.237 68.868 -0.343 0.000 0.808 571 T HN 0.920 nan 8.240 nan 0.000 0.485 572 D N -0.944 119.312 120.400 -0.240 0.000 2.990 572 D HA 0.488 5.184 4.640 0.094 0.000 0.227 572 D C 0.314 176.630 176.300 0.026 0.000 1.249 572 D CA 0.632 54.610 54.000 -0.038 0.000 0.891 572 D CB 1.159 41.968 40.800 0.014 0.000 1.647 572 D HN 0.434 nan 8.370 nan 0.000 0.530 573 G N 2.939 111.798 108.800 0.098 0.000 3.110 573 G HA2 -0.136 3.880 3.960 0.094 0.000 0.238 573 G HA3 -0.136 3.880 3.960 0.094 0.000 0.238 573 G C -0.074 174.879 174.900 0.089 0.000 1.647 573 G CA 0.040 45.188 45.100 0.080 0.000 1.146 573 G HN 0.748 nan 8.290 nan 0.000 0.545 574 R N 1.949 122.486 120.500 0.061 0.000 2.601 574 R HA 0.793 5.190 4.340 0.094 0.000 0.220 574 R C 0.449 176.790 176.300 0.069 0.000 1.329 574 R CA -0.391 55.747 56.100 0.062 0.000 1.043 574 R CB 0.081 30.406 30.300 0.041 0.000 1.807 574 R HN 0.746 nan 8.270 nan 0.000 0.537 575 R N -1.382 119.155 120.500 0.061 0.000 3.029 575 R HA 0.847 5.243 4.340 0.094 0.000 0.239 575 R C -0.639 175.688 176.300 0.045 0.000 1.351 575 R CA -0.852 55.287 56.100 0.065 0.000 1.052 575 R CB 1.737 32.081 30.300 0.073 0.000 1.354 575 R HN 0.802 nan 8.270 nan 0.000 0.499 576 A N 0.155 123.005 122.820 0.049 0.000 2.540 576 A HA 0.263 4.639 4.320 0.094 0.000 0.291 576 A C -1.510 176.101 177.584 0.045 0.000 1.083 576 A CA -0.793 51.264 52.037 0.034 0.000 0.650 576 A CB 1.079 20.089 19.000 0.017 0.000 1.292 576 A HN 0.824 nan 8.150 nan 0.000 0.435 577 N N -0.267 118.451 118.700 0.031 0.000 2.454 577 N HA 0.188 4.985 4.740 0.094 0.000 0.254 577 N C 0.856 176.404 175.510 0.063 0.000 1.228 577 N CA -0.071 53.004 53.050 0.042 0.000 0.900 577 N CB 0.742 39.241 38.487 0.019 0.000 1.089 577 N HN 0.354 nan 8.380 nan 0.000 0.449 578 V N 3.719 123.687 119.914 0.091 0.000 3.186 578 V HA -0.177 3.999 4.120 0.094 0.000 0.270 578 V C 1.873 178.068 176.094 0.168 0.000 1.149 578 V CA 1.099 63.470 62.300 0.119 0.000 1.160 578 V CB -0.606 31.285 31.823 0.113 0.000 0.758 578 V HN 0.823 nan 8.190 nan 0.000 0.516 579 M N -0.959 118.707 119.600 0.110 0.000 2.501 579 M HA 0.126 4.662 4.480 0.094 0.000 0.261 579 M C 0.599 176.833 176.300 -0.110 0.000 1.129 579 M CA 0.830 56.181 55.300 0.086 0.000 1.126 579 M CB -0.268 32.343 32.600 0.018 0.000 1.359 579 M HN 0.273 nan 8.290 nan 0.000 0.471 580 D N 0.919 121.262 120.400 -0.095 0.000 3.057 580 D HA 0.068 4.765 4.640 0.094 0.000 0.246 580 D C 0.852 177.044 176.300 -0.180 0.000 1.238 580 D CA -0.008 53.870 54.000 -0.202 0.000 0.949 580 D CB -0.123 40.610 40.800 -0.112 0.000 1.086 580 D HN 0.416 nan 8.370 nan 0.000 0.487 581 Y N -0.826 119.369 120.300 -0.174 0.000 2.475 581 Y HA 0.181 4.788 4.550 0.095 0.000 0.289 581 Y C 1.925 177.600 175.900 -0.376 0.000 1.121 581 Y CA 0.033 58.001 58.100 -0.219 0.000 1.257 581 Y CB -0.227 38.109 38.460 -0.207 0.000 1.026 581 Y HN -0.142 nan 8.280 nan 0.000 0.555 582 R N 0.875 120.951 120.500 -0.707 0.000 2.328 582 R HA -0.031 4.366 4.340 0.094 0.000 0.207 582 R C 0.593 176.751 176.300 -0.237 0.000 1.056 582 R CA 1.060 56.811 56.100 -0.582 0.000 1.016 582 R CB -0.029 29.921 30.300 -0.585 0.000 0.872 582 R HN 0.511 nan 8.270 nan 0.000 0.471 583 E N -1.333 118.752 120.200 -0.190 0.000 2.572 583 E HA 0.044 4.451 4.350 0.094 0.000 0.220 583 E C 0.048 176.616 176.600 -0.054 0.000 0.945 583 E CA 0.092 56.433 56.400 -0.098 0.000 1.070 583 E CB 0.972 30.608 29.700 -0.106 0.000 1.090 583 E HN 0.076 nan 8.360 nan 0.000 0.506 584 c N 2.927 121.504 118.600 -0.038 0.000 3.498 584 c HA 0.464 5.090 4.570 0.094 0.000 0.218 584 c C -1.100 173.008 174.090 0.030 0.000 1.284 584 c CA -0.641 55.682 56.329 -0.010 0.000 1.343 584 c CB -1.775 40.733 42.510 -0.003 0.000 1.825 584 c HN 0.385 nan 8.230 nan 0.000 0.518 585 N N 1.765 120.492 118.700 0.045 0.000 2.321 585 N HA 0.504 5.301 4.740 0.094 0.000 0.290 585 N C 0.390 175.919 175.510 0.032 0.000 1.212 585 N CA -1.067 52.045 53.050 0.104 0.000 0.767 585 N CB 0.915 39.562 38.487 0.267 0.000 1.494 585 N HN 0.216 nan 8.380 nan 0.000 0.479 586 L N -0.850 120.394 121.223 0.034 0.000 2.156 586 L HA 0.292 4.689 4.340 0.094 0.000 0.208 586 L C 0.681 177.546 176.870 -0.007 0.000 1.095 586 L CA 1.228 56.037 54.840 -0.051 0.000 0.770 586 L CB -0.591 41.468 42.059 -0.001 0.000 0.914 586 L HN 0.869 nan 8.230 nan 0.000 0.439 587 A N -0.538 122.316 122.820 0.057 0.000 2.522 587 A HA 0.364 4.740 4.320 0.094 0.000 0.294 587 A C -1.343 176.214 177.584 -0.044 0.000 1.001 587 A CA -0.646 51.401 52.037 0.016 0.000 0.642 587 A CB 0.866 19.867 19.000 0.001 0.000 1.326 587 A HN 0.035 nan 8.150 nan 0.000 0.435 588 E N 0.297 120.378 120.200 -0.198 0.000 2.156 588 E HA 0.610 5.016 4.350 0.094 0.000 0.279 588 E C -0.432 175.900 176.600 -0.447 0.000 0.965 588 E CA -0.599 55.479 56.400 -0.537 0.000 0.789 588 E CB 1.355 30.663 29.700 -0.654 0.000 1.098 588 E HN 1.244 nan 8.360 nan 0.000 0.397 589 V N 1.194 120.740 119.914 -0.613 0.000 3.126 589 V HA 0.692 4.868 4.120 0.094 0.000 0.314 589 V C -2.674 172.994 176.094 -0.710 0.000 1.138 589 V CA -2.914 58.958 62.300 -0.714 0.000 1.034 589 V CB 1.370 32.678 31.823 -0.859 0.000 1.075 589 V HN 0.611 nan 8.190 nan 0.000 0.442 590 P HA 0.212 nan 4.420 nan 0.000 0.271 590 P C -0.041 177.236 177.300 -0.038 0.000 1.220 590 P CA 0.383 63.254 63.100 -0.383 0.000 0.768 590 P CB 0.378 31.851 31.700 -0.378 0.000 0.848 591 T N 3.358 118.014 114.554 0.168 0.000 2.930 591 T HA 0.045 4.452 4.350 0.094 0.000 0.306 591 T C 0.281 175.390 174.700 0.682 0.000 1.045 591 T CA -0.117 62.316 62.100 0.554 0.000 1.134 591 T CB -0.237 68.738 68.868 0.179 0.000 0.961 591 T HN 0.358 nan 8.240 nan 0.000 0.545 592 H N 1.582 120.993 119.070 0.568 0.000 3.073 592 H HA 0.336 4.948 4.556 0.094 0.000 0.340 592 H C 0.388 175.932 175.328 0.360 0.000 1.054 592 H CA -0.039 56.275 56.048 0.443 0.000 1.372 592 H CB 0.411 30.409 29.762 0.394 0.000 1.314 592 H HN 0.785 nan 8.280 nan 0.000 0.603 593 A N 2.555 125.582 122.820 0.345 0.000 2.556 593 A HA 0.448 4.824 4.320 0.094 0.000 0.294 593 A C -0.812 176.822 177.584 0.084 0.000 1.091 593 A CA -0.745 51.356 52.037 0.106 0.000 0.704 593 A CB 1.360 20.185 19.000 -0.292 0.000 1.300 593 A HN 0.434 nan 8.150 nan 0.000 0.406 594 V N 1.718 121.672 119.914 0.067 0.000 2.488 594 V HA 0.453 4.630 4.120 0.094 0.000 0.277 594 V C 0.378 176.421 176.094 -0.084 0.000 1.046 594 V CA -0.118 62.228 62.300 0.077 0.000 0.986 594 V CB 0.714 32.662 31.823 0.209 0.000 0.989 594 V HN 1.103 nan 8.190 nan 0.000 0.475 595 V N 4.853 124.685 119.914 -0.137 0.000 2.715 595 V HA 1.005 5.181 4.120 0.094 0.000 0.310 595 V C -0.342 175.643 176.094 -0.182 0.000 1.054 595 V CA -0.417 61.791 62.300 -0.154 0.000 0.928 595 V CB 1.827 33.569 31.823 -0.136 0.000 1.007 595 V HN 0.964 nan 8.190 nan 0.000 0.437 596 V N 1.637 121.459 119.914 -0.153 0.000 3.203 596 V HA 0.674 4.850 4.120 0.094 0.000 0.305 596 V C -0.400 175.609 176.094 -0.142 0.000 1.361 596 V CA -1.466 60.737 62.300 -0.161 0.000 1.066 596 V CB 1.953 33.689 31.823 -0.145 0.000 1.085 596 V HN 1.079 nan 8.190 nan 0.000 0.456 597 R N 0.997 121.399 120.500 -0.165 0.000 2.491 597 R HA 0.305 4.701 4.340 0.094 0.000 0.283 597 R C -1.928 174.305 176.300 -0.112 0.000 1.072 597 R CA -1.054 54.949 56.100 -0.162 0.000 1.048 597 R CB 0.554 30.699 30.300 -0.258 0.000 0.983 597 R HN 0.553 nan 8.270 nan 0.000 0.450 598 P HA -0.259 nan 4.420 nan 0.000 0.217 598 P C 0.866 178.145 177.300 -0.035 0.000 1.151 598 P CA 1.363 64.439 63.100 -0.040 0.000 0.849 598 P CB 0.159 31.849 31.700 -0.017 0.000 0.787 599 E N -0.831 119.343 120.200 -0.044 0.000 2.482 599 E HA -0.101 4.305 4.350 0.094 0.000 0.196 599 E C 1.101 177.678 176.600 -0.037 0.000 1.047 599 E CA 0.923 57.310 56.400 -0.023 0.000 0.869 599 E CB -0.409 29.295 29.700 0.006 0.000 0.836 599 E HN 0.200 nan 8.360 nan 0.000 0.520 600 K N 0.401 120.758 120.400 -0.071 0.000 2.358 600 K HA 0.312 4.688 4.320 0.094 0.000 0.197 600 K C 1.720 178.295 176.600 -0.041 0.000 1.025 600 K CA 0.580 56.827 56.287 -0.066 0.000 1.104 600 K CB 0.533 32.966 32.500 -0.112 0.000 0.855 600 K HN 0.159 nan 8.250 nan 0.000 0.531 601 A N 1.796 124.595 122.820 -0.035 0.000 1.917 601 A HA -0.278 4.098 4.320 0.094 0.000 0.219 601 A C 2.109 179.693 177.584 0.001 0.000 1.182 601 A CA 2.202 54.227 52.037 -0.020 0.000 0.633 601 A CB -0.599 18.391 19.000 -0.017 0.000 0.819 601 A HN 0.335 nan 8.150 nan 0.000 0.448 602 N N -0.696 118.007 118.700 0.005 0.000 2.058 602 N HA -0.143 4.654 4.740 0.094 0.000 0.191 602 N C 1.811 177.335 175.510 0.023 0.000 1.037 602 N CA 1.624 54.684 53.050 0.017 0.000 0.848 602 N CB -0.106 38.392 38.487 0.018 0.000 1.021 602 N HN 0.226 nan 8.380 nan 0.000 0.422 603 K N 0.812 121.223 120.400 0.018 0.000 1.973 603 K HA -0.051 4.326 4.320 0.094 0.000 0.210 603 K C 2.109 178.733 176.600 0.041 0.000 1.045 603 K CA 1.218 57.520 56.287 0.025 0.000 0.937 603 K CB -1.011 31.498 32.500 0.015 0.000 0.721 603 K HN 0.504 nan 8.250 nan 0.000 0.438 604 I N -1.077 119.515 120.570 0.036 0.000 2.756 604 I HA -0.115 4.112 4.170 0.094 0.000 0.262 604 I C 2.204 178.386 176.117 0.108 0.000 1.225 604 I CA 1.192 62.536 61.300 0.075 0.000 1.472 604 I CB -0.051 37.981 38.000 0.054 0.000 1.094 604 I HN -0.001 nan 8.210 nan 0.000 0.454 605 R N 0.512 121.057 120.500 0.074 0.000 2.193 605 R HA -0.093 4.303 4.340 0.094 0.000 0.213 605 R C 1.335 177.688 176.300 0.087 0.000 1.055 605 R CA 1.286 57.435 56.100 0.081 0.000 0.995 605 R CB -0.014 30.316 30.300 0.049 0.000 0.893 605 R HN 0.410 nan 8.270 nan 0.000 0.459 606 D N -0.064 120.382 120.400 0.076 0.000 2.269 606 D HA 0.002 4.699 4.640 0.094 0.000 0.220 606 D C 1.821 178.172 176.300 0.084 0.000 0.962 606 D CA 0.693 54.735 54.000 0.070 0.000 0.884 606 D CB 0.135 40.967 40.800 0.052 0.000 1.023 606 D HN 0.128 nan 8.370 nan 0.000 0.484 607 L N 0.216 121.494 121.223 0.091 0.000 2.201 607 L HA -0.085 4.311 4.340 0.094 0.000 0.212 607 L C 2.068 179.032 176.870 0.157 0.000 1.105 607 L CA 0.399 55.301 54.840 0.103 0.000 0.775 607 L CB -0.163 41.950 42.059 0.088 0.000 0.913 607 L HN 0.086 nan 8.230 nan 0.000 0.440 608 L N -0.079 121.262 121.223 0.196 0.000 2.313 608 L HA -0.095 4.301 4.340 0.094 0.000 0.214 608 L C 2.354 179.351 176.870 0.211 0.000 1.119 608 L CA 1.402 56.410 54.840 0.279 0.000 0.809 608 L CB -0.430 41.836 42.059 0.345 0.000 0.933 608 L HN 0.261 nan 8.230 nan 0.000 0.449 609 E N -0.777 119.512 120.200 0.147 0.000 2.076 609 E HA -0.173 4.234 4.350 0.094 0.000 0.190 609 E C 2.207 178.856 176.600 0.082 0.000 0.979 609 E CA 0.466 56.930 56.400 0.107 0.000 0.807 609 E CB 0.034 29.784 29.700 0.084 0.000 0.761 609 E HN 0.415 nan 8.360 nan 0.000 0.454 610 R N 0.010 120.559 120.500 0.081 0.000 2.096 610 R HA -0.103 4.294 4.340 0.094 0.000 0.235 610 R C 2.578 178.907 176.300 0.048 0.000 1.127 610 R CA 1.314 57.445 56.100 0.051 0.000 0.968 610 R CB -0.030 30.303 30.300 0.054 0.000 0.861 610 R HN 0.244 nan 8.270 nan 0.000 0.440 611 Q N 0.433 120.316 119.800 0.137 0.000 1.990 611 Q HA -0.185 4.212 4.340 0.094 0.000 0.200 611 Q C 1.954 178.021 176.000 0.111 0.000 0.980 611 Q CA 1.293 57.233 55.803 0.228 0.000 0.832 611 Q CB -0.260 28.773 28.738 0.490 0.000 0.897 611 Q HN 0.424 nan 8.270 nan 0.000 0.427 612 E N 1.095 121.357 120.200 0.103 0.000 2.171 612 E HA -0.235 4.172 4.350 0.094 0.000 0.197 612 E C 1.958 178.522 176.600 -0.060 0.000 0.997 612 E CA 1.185 57.584 56.400 -0.003 0.000 0.810 612 E CB 0.065 29.798 29.700 0.055 0.000 0.738 612 E HN 0.160 nan 8.360 nan 0.000 0.467 613 K N 0.228 120.596 120.400 -0.053 0.000 2.063 613 K HA -0.170 4.207 4.320 0.094 0.000 0.208 613 K C 2.258 178.740 176.600 -0.196 0.000 1.048 613 K CA 1.477 57.713 56.287 -0.085 0.000 0.928 613 K CB 0.049 32.514 32.500 -0.059 0.000 0.713 613 K HN 0.058 nan 8.250 nan 0.000 0.442 614 R N -1.077 119.201 120.500 -0.371 0.000 2.119 614 R HA -0.027 4.370 4.340 0.094 0.000 0.222 614 R C 0.530 176.240 176.300 -0.984 0.000 1.088 614 R CA 0.825 56.453 56.100 -0.786 0.000 0.984 614 R CB 0.241 29.790 30.300 -1.251 0.000 0.884 614 R HN 0.181 nan 8.270 nan 0.000 0.447 615 F N -0.679 119.240 119.950 -0.051 0.000 2.810 615 F HA 0.354 4.938 4.527 0.094 0.000 0.353 615 F C 0.939 176.535 175.800 -0.341 0.000 1.227 615 F CA -0.812 57.095 58.000 -0.156 0.000 1.210 615 F CB 0.290 39.230 39.000 -0.101 0.000 1.039 615 F HN -0.121 nan 8.300 nan 0.000 0.509 616 G N 0.148 108.857 108.800 -0.152 0.000 2.535 616 G HA2 0.312 4.329 3.960 0.094 0.000 0.282 616 G HA3 0.312 4.329 3.960 0.094 0.000 0.282 616 G C 1.100 175.952 174.900 -0.080 0.000 1.350 616 G CA -0.316 44.690 45.100 -0.156 0.000 1.039 616 G HN -0.031 nan 8.290 nan 0.000 0.509 617 V N 0.491 120.443 119.914 0.064 0.000 2.282 617 V HA -0.131 4.046 4.120 0.094 0.000 0.249 617 V C 1.186 177.285 176.094 0.008 0.000 1.057 617 V CA 1.661 63.996 62.300 0.059 0.000 1.032 617 V CB -0.268 31.613 31.823 0.097 0.000 0.645 617 V HN 0.579 nan 8.190 nan 0.000 0.447 618 N N 0.146 118.851 118.700 0.008 0.000 2.757 618 N HA 0.313 5.110 4.740 0.094 0.000 0.296 618 N C -0.049 175.450 175.510 -0.019 0.000 1.874 618 N CA 0.262 53.309 53.050 -0.005 0.000 0.885 618 N CB 1.165 39.654 38.487 0.002 0.000 1.242 618 N HN 0.417 nan 8.380 nan 0.000 0.488 619 G N -0.656 108.122 108.800 -0.036 0.000 2.509 619 G HA2 0.340 4.357 3.960 0.094 0.000 0.328 619 G HA3 0.340 4.357 3.960 0.094 0.000 0.328 619 G C 0.823 175.681 174.900 -0.069 0.000 1.194 619 G CA -0.207 44.853 45.100 -0.067 0.000 0.967 619 G HN 0.159 nan 8.290 nan 0.000 0.488 620 S N 0.004 115.641 115.700 -0.105 0.000 2.460 620 S HA -0.193 4.333 4.470 0.094 0.000 0.241 620 S C 1.467 176.037 174.600 -0.049 0.000 1.051 620 S CA 1.824 59.971 58.200 -0.088 0.000 1.223 620 S CB -0.345 62.776 63.200 -0.133 0.000 1.160 620 S HN 0.714 nan 8.310 nan 0.000 0.424 621 E N 1.265 121.424 120.200 -0.068 0.000 2.304 621 E HA 0.055 4.461 4.350 0.094 0.000 0.212 621 E C 1.245 177.986 176.600 0.236 0.000 1.185 621 E CA -0.187 56.275 56.400 0.102 0.000 1.326 621 E CB 0.029 29.862 29.700 0.223 0.000 1.283 621 E HN 0.554 nan 8.360 nan 0.000 0.440 622 K N 0.168 120.641 120.400 0.121 0.000 2.218 622 K HA -0.218 4.158 4.320 0.094 0.000 0.205 622 K C 1.973 178.616 176.600 0.071 0.000 1.046 622 K CA 1.812 58.156 56.287 0.095 0.000 0.933 622 K CB -0.276 32.227 32.500 0.004 0.000 0.728 622 K HN 0.087 nan 8.250 nan 0.000 0.454 623 S N 1.260 117.004 115.700 0.074 0.000 2.370 623 S HA -0.163 4.364 4.470 0.094 0.000 0.226 623 S C 1.868 176.512 174.600 0.074 0.000 1.033 623 S CA 1.126 59.358 58.200 0.054 0.000 1.011 623 S CB -0.217 63.012 63.200 0.048 0.000 0.852 623 S HN 0.401 nan 8.310 nan 0.000 0.457 624 K N -0.215 120.266 120.400 0.136 0.000 2.076 624 K HA 0.259 4.635 4.320 0.094 0.000 0.204 624 K C 0.029 176.720 176.600 0.152 0.000 1.051 624 K CA 0.772 57.142 56.287 0.138 0.000 0.949 624 K CB 0.045 32.658 32.500 0.187 0.000 0.726 624 K HN 0.465 nan 8.250 nan 0.000 0.443 625 F N -0.116 119.788 119.950 -0.078 0.000 2.688 625 F HA 0.346 4.929 4.527 0.093 0.000 0.308 625 F C -1.955 173.730 175.800 -0.191 0.000 1.117 625 F CA -0.927 56.925 58.000 -0.246 0.000 0.976 625 F CB 1.373 40.041 39.000 -0.554 0.000 1.291 625 F HN -0.300 nan 8.300 nan 0.000 0.439 626 M N 7.063 125.962 119.600 -1.168 0.000 2.197 626 M HA 0.327 4.863 4.480 0.094 0.000 0.301 626 M C 0.245 175.723 176.300 -1.369 0.000 0.987 626 M CA -0.606 54.150 55.300 -0.908 0.000 0.921 626 M CB 2.319 34.616 32.600 -0.504 0.000 1.569 626 M HN 0.782 nan 8.290 nan 0.000 0.431 627 M N 1.376 120.283 119.600 -1.155 0.000 2.279 627 M HA -0.061 4.475 4.480 0.094 0.000 0.264 627 M C -0.115 175.707 176.300 -0.795 0.000 1.062 627 M CA 1.764 56.376 55.300 -1.147 0.000 1.099 627 M CB -0.031 31.682 32.600 -1.477 0.000 1.394 627 M HN 0.468 nan 8.290 nan 0.000 0.426 628 F N -0.026 119.730 119.950 -0.324 0.000 2.798 628 F HA 0.494 5.077 4.527 0.094 0.000 0.333 628 F C -0.213 175.494 175.800 -0.156 0.000 1.324 628 F CA -0.898 56.997 58.000 -0.176 0.000 1.183 628 F CB -0.264 38.640 39.000 -0.161 0.000 1.132 628 F HN -0.132 nan 8.300 nan 0.000 0.521 629 E N 0.149 120.294 120.200 -0.091 0.000 2.331 629 E HA 0.650 5.056 4.350 0.094 0.000 0.275 629 E C 0.046 176.606 176.600 -0.067 0.000 0.895 629 E CA -0.419 55.927 56.400 -0.091 0.000 0.753 629 E CB 1.843 31.442 29.700 -0.169 0.000 1.216 629 E HN 0.011 nan 8.360 nan 0.000 0.434 630 S N 2.474 118.163 115.700 -0.019 0.000 2.933 630 S HA 0.061 4.588 4.470 0.094 0.000 0.236 630 S C -0.572 174.047 174.600 0.032 0.000 0.836 630 S CA -0.475 57.736 58.200 0.017 0.000 1.298 630 S CB 0.173 63.411 63.200 0.063 0.000 1.243 630 S HN 0.375 nan 8.310 nan 0.000 0.607 631 Q N 1.466 121.272 119.800 0.010 0.000 2.461 631 Q HA -0.186 4.211 4.340 0.094 0.000 0.298 631 Q C -0.224 175.798 176.000 0.037 0.000 1.399 631 Q CA 0.976 56.788 55.803 0.016 0.000 0.778 631 Q CB -2.806 25.951 28.738 0.031 0.000 1.130 631 Q HN 1.006 nan 8.270 nan 0.000 0.407 632 N N -0.937 117.777 118.700 0.023 0.000 2.678 632 N HA -0.248 4.548 4.740 0.094 0.000 0.249 632 N C 0.285 175.853 175.510 0.096 0.000 1.119 632 N CA 1.650 54.724 53.050 0.040 0.000 0.718 632 N CB -0.529 37.976 38.487 0.029 0.000 1.060 632 N HN 0.514 nan 8.380 nan 0.000 0.552 633 K N 0.192 120.655 120.400 0.105 0.000 2.413 633 K HA 0.052 4.428 4.320 0.094 0.000 0.204 633 K C -0.701 175.998 176.600 0.164 0.000 1.041 633 K CA -0.288 56.090 56.287 0.152 0.000 1.082 633 K CB 0.505 33.101 32.500 0.161 0.000 0.871 633 K HN 0.187 nan 8.250 nan 0.000 0.535 634 D N 1.941 122.422 120.400 0.135 0.000 2.890 634 D HA -0.194 4.502 4.640 0.094 0.000 0.226 634 D C -0.848 175.563 176.300 0.185 0.000 1.207 634 D CA 0.759 54.852 54.000 0.156 0.000 0.764 634 D CB -0.508 40.398 40.800 0.178 0.000 0.948 634 D HN 0.027 nan 8.370 nan 0.000 0.404 635 L N 1.664 122.984 121.223 0.161 0.000 2.281 635 L HA 0.143 4.539 4.340 0.094 0.000 0.285 635 L C 1.489 178.440 176.870 0.136 0.000 1.074 635 L CA -0.155 54.776 54.840 0.153 0.000 0.817 635 L CB 0.914 43.051 42.059 0.130 0.000 1.168 635 L HN 0.246 nan 8.230 nan 0.000 0.434 636 L N 2.776 124.062 121.223 0.105 0.000 4.252 636 L HA -0.336 4.060 4.340 0.094 0.000 0.370 636 L C -0.109 176.609 176.870 -0.253 0.000 0.743 636 L CA 1.826 56.637 54.840 -0.048 0.000 2.767 636 L CB -1.679 40.275 42.059 -0.176 0.000 0.809 636 L HN 0.468 nan 8.230 nan 0.000 0.696 637 F N -1.111 118.973 119.950 0.224 0.000 2.613 637 F HA 0.502 5.086 4.527 0.095 0.000 0.314 637 F C 0.603 176.518 175.800 0.192 0.000 1.075 637 F CA -1.238 56.919 58.000 0.262 0.000 0.945 637 F CB 1.253 40.471 39.000 0.363 0.000 1.310 637 F HN -0.321 nan 8.300 nan 0.000 0.467 638 K N 1.652 122.257 120.400 0.342 0.000 2.276 638 K HA 0.104 4.480 4.320 0.094 0.000 0.283 638 K C 0.133 176.752 176.600 0.031 0.000 1.044 638 K CA -0.283 56.065 56.287 0.101 0.000 0.944 638 K CB 0.835 33.242 32.500 -0.156 0.000 1.012 638 K HN 0.560 nan 8.250 nan 0.000 0.472 639 D N 2.369 122.773 120.400 0.006 0.000 2.203 639 D HA -0.243 4.453 4.640 0.094 0.000 0.199 639 D C 1.572 177.823 176.300 -0.081 0.000 0.997 639 D CA 1.201 55.195 54.000 -0.010 0.000 0.863 639 D CB 0.177 40.955 40.800 -0.036 0.000 0.928 639 D HN 0.504 nan 8.370 nan 0.000 0.458 640 L N 0.949 122.038 121.223 -0.223 0.000 2.265 640 L HA -0.081 4.315 4.340 0.094 0.000 0.215 640 L C 0.408 177.219 176.870 -0.098 0.000 1.117 640 L CA 0.756 55.429 54.840 -0.277 0.000 0.782 640 L CB -0.415 41.246 42.059 -0.663 0.000 0.914 640 L HN -0.044 nan 8.230 nan 0.000 0.441 641 T N 0.619 115.116 114.554 -0.096 0.000 2.866 641 T HA -0.080 4.327 4.350 0.094 0.000 0.293 641 T C 0.928 175.435 174.700 -0.321 0.000 1.005 641 T CA 0.260 62.219 62.100 -0.235 0.000 1.162 641 T CB 1.067 69.439 68.868 -0.826 0.000 0.968 641 T HN 0.081 nan 8.240 nan 0.000 0.530 642 K N 1.186 121.466 120.400 -0.200 0.000 2.308 642 K HA 0.256 4.633 4.320 0.094 0.000 0.197 642 K C 0.697 177.247 176.600 -0.082 0.000 1.049 642 K CA 0.299 56.538 56.287 -0.080 0.000 0.991 642 K CB 0.293 32.784 32.500 -0.014 0.000 0.836 642 K HN 0.904 nan 8.250 nan 0.000 0.500 643 c N -2.938 115.532 118.600 -0.217 0.000 3.253 643 c HA 0.668 5.294 4.570 0.094 0.000 0.362 643 c C -1.932 172.064 174.090 -0.156 0.000 1.487 643 c CA -1.682 54.599 56.329 -0.081 0.000 1.179 643 c CB 0.177 42.707 42.510 0.034 0.000 1.660 643 c HN -0.016 nan 8.230 nan 0.000 0.438 644 L N 1.742 122.974 121.223 0.015 0.000 2.410 644 L HA 0.835 5.232 4.340 0.094 0.000 0.270 644 L C -0.467 176.494 176.870 0.150 0.000 0.983 644 L CA -0.460 54.403 54.840 0.038 0.000 0.822 644 L CB 1.513 43.600 42.059 0.046 0.000 1.285 644 L HN 0.875 nan 8.230 nan 0.000 0.409 645 F N 1.152 121.119 119.950 0.029 0.000 2.480 645 F HA 0.858 5.441 4.527 0.094 0.000 0.329 645 F C 0.230 176.074 175.800 0.074 0.000 1.091 645 F CA -1.136 56.891 58.000 0.046 0.000 0.972 645 F CB 0.620 39.639 39.000 0.032 0.000 1.150 645 F HN 0.461 nan 8.300 nan 0.000 0.467 646 K N 2.757 123.257 120.400 0.166 0.000 2.339 646 K HA 0.545 4.922 4.320 0.094 0.000 0.286 646 K C -0.766 175.904 176.600 0.117 0.000 1.050 646 K CA -0.421 55.907 56.287 0.067 0.000 0.956 646 K CB 0.506 33.065 32.500 0.098 0.000 0.990 646 K HN 0.719 nan 8.250 nan 0.000 0.475 647 V N 4.539 124.445 119.914 -0.014 0.000 2.427 647 V HA 0.185 4.362 4.120 0.094 0.000 0.268 647 V C 1.018 177.167 176.094 0.091 0.000 1.046 647 V CA -0.613 61.734 62.300 0.078 0.000 0.970 647 V CB 0.663 32.460 31.823 -0.044 0.000 1.001 647 V HN 0.972 nan 8.190 nan 0.000 0.476 648 R N 3.343 123.924 120.500 0.134 0.000 2.478 648 R HA -0.107 4.290 4.340 0.094 0.000 0.281 648 R C 0.497 176.835 176.300 0.063 0.000 0.939 648 R CA 0.009 56.166 56.100 0.093 0.000 1.120 648 R CB 0.238 30.593 30.300 0.093 0.000 0.885 648 R HN 0.824 nan 8.270 nan 0.000 0.415 649 E N 2.759 122.987 120.200 0.047 0.000 2.568 649 E HA -0.048 4.358 4.350 0.094 0.000 0.262 649 E C 0.868 177.487 176.600 0.032 0.000 0.961 649 E CA 1.800 58.220 56.400 0.033 0.000 0.945 649 E CB 0.255 29.972 29.700 0.028 0.000 0.924 649 E HN 0.718 nan 8.360 nan 0.000 0.467 650 G N 3.078 111.893 108.800 0.025 0.000 2.176 650 G HA2 -0.263 3.754 3.960 0.094 0.000 0.253 650 G HA3 -0.263 3.754 3.960 0.094 0.000 0.253 650 G C 0.233 175.151 174.900 0.031 0.000 0.979 650 G CA 0.274 45.388 45.100 0.024 0.000 0.641 650 G HN 0.678 nan 8.290 nan 0.000 0.530 651 T N 2.394 116.974 114.554 0.043 0.000 2.799 651 T HA 0.480 4.886 4.350 0.094 0.000 0.296 651 T C 0.990 175.727 174.700 0.062 0.000 0.947 651 T CA 0.649 62.787 62.100 0.063 0.000 1.141 651 T CB 1.225 70.157 68.868 0.106 0.000 0.891 651 T HN 0.929 nan 8.240 nan 0.000 0.533 652 T N 1.376 115.957 114.554 0.045 0.000 2.882 652 T HA 0.204 4.611 4.350 0.094 0.000 0.287 652 T C 1.440 176.194 174.700 0.090 0.000 1.014 652 T CA -0.748 61.379 62.100 0.045 0.000 1.049 652 T CB 0.403 69.231 68.868 -0.068 0.000 1.001 652 T HN 0.621 nan 8.240 nan 0.000 0.525 653 Y N 1.392 121.727 120.300 0.058 0.000 2.128 653 Y HA -0.073 4.533 4.550 0.094 0.000 0.284 653 Y C 2.485 178.505 175.900 0.200 0.000 1.154 653 Y CA 1.633 59.814 58.100 0.136 0.000 1.149 653 Y CB -0.740 37.786 38.460 0.109 0.000 0.976 653 Y HN 0.722 nan 8.280 nan 0.000 0.505 654 K N 0.694 120.698 120.400 -0.659 0.000 2.103 654 K HA -0.236 4.140 4.320 0.094 0.000 0.207 654 K C 1.816 178.277 176.600 -0.232 0.000 1.048 654 K CA 2.062 57.984 56.287 -0.607 0.000 0.930 654 K CB -0.210 31.642 32.500 -1.080 0.000 0.716 654 K HN 0.615 nan 8.250 nan 0.000 0.444 655 E N -0.720 119.403 120.200 -0.127 0.000 2.274 655 E HA -0.152 4.254 4.350 0.094 0.000 0.194 655 E C 1.625 178.284 176.600 0.099 0.000 0.996 655 E CA 0.708 57.094 56.400 -0.022 0.000 0.840 655 E CB -0.052 29.647 29.700 -0.002 0.000 0.772 655 E HN 0.311 nan 8.360 nan 0.000 0.491 656 F N 0.980 120.956 119.950 0.043 0.000 2.094 656 F HA -0.012 4.571 4.527 0.093 0.000 0.291 656 F C 1.825 177.711 175.800 0.142 0.000 1.109 656 F CA 0.897 58.961 58.000 0.106 0.000 1.221 656 F CB -0.115 38.965 39.000 0.134 0.000 1.014 656 F HN -0.133 nan 8.300 nan 0.000 0.473 657 L N 0.622 122.033 121.223 0.312 0.000 2.447 657 L HA 0.014 4.410 4.340 0.094 0.000 0.225 657 L C 1.052 178.042 176.870 0.200 0.000 1.148 657 L CA 0.678 55.708 54.840 0.316 0.000 0.808 657 L CB -1.684 40.760 42.059 0.642 0.000 0.928 657 L HN 0.456 nan 8.230 nan 0.000 0.448 658 G N 0.168 109.024 108.800 0.093 0.000 2.757 658 G HA2 -0.305 3.711 3.960 0.094 0.000 0.686 658 G HA3 -0.305 3.711 3.960 0.094 0.000 0.686 658 G C 0.098 175.090 174.900 0.152 0.000 1.452 658 G CA 0.009 45.145 45.100 0.061 0.000 0.922 658 G HN 0.288 nan 8.290 nan 0.000 0.588 659 D N 0.855 121.309 120.400 0.089 0.000 2.077 659 D HA -0.075 4.622 4.640 0.094 0.000 0.196 659 D C 2.447 178.839 176.300 0.154 0.000 0.986 659 D CA 2.088 56.160 54.000 0.120 0.000 0.829 659 D CB -0.084 40.745 40.800 0.049 0.000 0.983 659 D HN 0.638 nan 8.370 nan 0.000 0.453 660 K N -0.139 120.323 120.400 0.102 0.000 2.077 660 K HA -0.180 4.197 4.320 0.094 0.000 0.213 660 K C 2.100 178.771 176.600 0.119 0.000 1.051 660 K CA 1.501 57.838 56.287 0.084 0.000 0.929 660 K CB -0.993 31.541 32.500 0.057 0.000 0.715 660 K HN 0.230 nan 8.250 nan 0.000 0.451 661 F N 0.428 120.390 119.950 0.021 0.000 2.098 661 F HA -0.108 4.474 4.527 0.093 0.000 0.294 661 F C 2.334 178.171 175.800 0.061 0.000 1.107 661 F CA 0.719 58.731 58.000 0.019 0.000 1.234 661 F CB -0.745 38.263 39.000 0.014 0.000 1.002 661 F HN 0.063 nan 8.300 nan 0.000 0.472 662 Y N 1.512 121.832 120.300 0.033 0.000 2.132 662 Y HA -0.384 4.224 4.550 0.097 0.000 0.280 662 Y C 2.394 178.206 175.900 -0.146 0.000 1.193 662 Y CA 2.680 60.767 58.100 -0.021 0.000 1.157 662 Y CB -1.112 37.399 38.460 0.086 0.000 0.966 662 Y HN 0.159 nan 8.280 nan 0.000 0.511 663 T N -0.935 113.571 114.554 -0.080 0.000 2.788 663 T HA -0.168 4.239 4.350 0.094 0.000 0.268 663 T C 2.014 176.544 174.700 -0.284 0.000 1.044 663 T CA 1.536 63.541 62.100 -0.159 0.000 1.139 663 T CB -0.870 67.980 68.868 -0.029 0.000 0.867 663 T HN 0.255 nan 8.240 nan 0.000 0.454 664 V N 1.803 121.508 119.914 -0.348 0.000 2.358 664 V HA -0.093 4.084 4.120 0.094 0.000 0.246 664 V C 2.433 178.265 176.094 -0.437 0.000 1.047 664 V CA 1.302 63.389 62.300 -0.354 0.000 1.035 664 V CB -0.753 30.856 31.823 -0.356 0.000 0.658 664 V HN 0.524 nan 8.190 nan 0.000 0.452 665 I N 0.086 120.243 120.570 -0.689 0.000 2.286 665 I HA -0.146 4.081 4.170 0.094 0.000 0.245 665 I C 2.565 178.234 176.117 -0.747 0.000 1.104 665 I CA 1.209 62.070 61.300 -0.732 0.000 1.397 665 I CB -0.854 36.548 38.000 -0.998 0.000 1.072 665 I HN 0.200 nan 8.210 nan 0.000 0.417 666 S N 1.727 116.932 115.700 -0.824 0.000 2.414 666 S HA -0.267 4.260 4.470 0.094 0.000 0.225 666 S C 2.266 176.729 174.600 -0.229 0.000 1.041 666 S CA 2.415 60.307 58.200 -0.513 0.000 1.114 666 S CB -0.838 62.100 63.200 -0.437 0.000 1.064 666 S HN 0.662 nan 8.310 nan 0.000 0.420 667 S N 2.861 118.463 115.700 -0.163 0.000 2.359 667 S HA -0.099 4.427 4.470 0.094 0.000 0.222 667 S C 1.863 176.484 174.600 0.035 0.000 1.038 667 S CA 1.195 59.378 58.200 -0.029 0.000 1.051 667 S CB -1.088 62.102 63.200 -0.017 0.000 0.944 667 S HN 0.278 nan 8.310 nan 0.000 0.433 668 L N 1.797 123.033 121.223 0.022 0.000 2.010 668 L HA -0.127 4.269 4.340 0.094 0.000 0.219 668 L C 2.333 179.234 176.870 0.052 0.000 1.077 668 L CA 2.057 56.956 54.840 0.099 0.000 0.773 668 L CB -1.155 40.910 42.059 0.010 0.000 0.892 668 L HN 0.310 nan 8.230 nan 0.000 0.436 669 K N -0.595 119.776 120.400 -0.048 0.000 2.519 669 K HA -0.078 4.299 4.320 0.094 0.000 0.196 669 K C 1.734 178.359 176.600 0.042 0.000 1.041 669 K CA 1.092 57.374 56.287 -0.008 0.000 0.954 669 K CB -0.221 32.239 32.500 -0.065 0.000 0.774 669 K HN 0.467 nan 8.250 nan 0.000 0.480 670 T N -0.107 114.471 114.554 0.040 0.000 3.023 670 T HA -0.069 4.338 4.350 0.094 0.000 0.266 670 T C 1.995 176.722 174.700 0.044 0.000 1.093 670 T CA 0.448 62.579 62.100 0.052 0.000 1.129 670 T CB -0.207 68.694 68.868 0.054 0.000 0.899 670 T HN 0.227 nan 8.240 nan 0.000 0.491 671 c N 1.522 120.147 118.600 0.041 0.000 2.413 671 c HA 0.015 4.642 4.570 0.094 0.000 0.276 671 c C 1.357 175.460 174.090 0.022 0.000 1.248 671 c CA 0.564 56.895 56.329 0.004 0.000 1.742 671 c CB -0.871 41.639 42.510 -0.001 0.000 2.017 671 c HN 0.664 nan 8.230 nan 0.000 0.481 672 N N -0.472 118.261 118.700 0.056 0.000 2.976 672 N HA 0.187 4.983 4.740 0.094 0.000 0.220 672 N C -3.113 172.426 175.510 0.048 0.000 1.428 672 N CA -0.692 52.386 53.050 0.047 0.000 0.748 672 N CB 0.768 39.287 38.487 0.054 0.000 1.484 672 N HN 0.096 nan 8.380 nan 0.000 0.578 673 P HA 0.009 nan 4.420 nan 0.000 0.266 673 P C -0.117 177.202 177.300 0.031 0.000 1.195 673 P CA 0.089 63.218 63.100 0.049 0.000 0.768 673 P CB 0.717 32.451 31.700 0.055 0.000 0.838 674 S N 1.190 116.906 115.700 0.028 0.000 2.614 674 S HA 0.108 4.635 4.470 0.094 0.000 0.265 674 S C 0.860 175.463 174.600 0.006 0.000 1.303 674 S CA -0.422 57.783 58.200 0.009 0.000 1.000 674 S CB 0.632 63.833 63.200 0.003 0.000 0.935 674 S HN 0.337 nan 8.310 nan 0.000 0.551 675 D N 0.679 121.074 120.400 -0.007 0.000 2.103 675 D HA -0.135 4.561 4.640 0.094 0.000 0.190 675 D C 1.674 177.967 176.300 -0.012 0.000 0.997 675 D CA 1.498 55.489 54.000 -0.015 0.000 0.833 675 D CB -0.409 40.376 40.800 -0.025 0.000 0.961 675 D HN 0.635 nan 8.370 nan 0.000 0.447 676 I N 0.198 120.760 120.570 -0.013 0.000 2.264 676 I HA -0.268 3.959 4.170 0.094 0.000 0.248 676 I C 2.090 178.207 176.117 0.000 0.000 1.111 676 I CA 0.845 62.138 61.300 -0.012 0.000 1.382 676 I CB 0.087 38.074 38.000 -0.020 0.000 1.060 676 I HN -0.017 nan 8.210 nan 0.000 0.418 677 L N 0.529 121.759 121.223 0.012 0.000 2.201 677 L HA -0.205 4.191 4.340 0.094 0.000 0.212 677 L C 2.285 179.180 176.870 0.042 0.000 1.105 677 L CA 1.712 56.568 54.840 0.028 0.000 0.775 677 L CB -0.525 41.569 42.059 0.059 0.000 0.913 677 L HN 0.318 nan 8.230 nan 0.000 0.440 678 Q N -1.745 118.078 119.800 0.039 0.000 2.163 678 Q HA -0.118 4.279 4.340 0.094 0.000 0.198 678 Q C 2.118 178.167 176.000 0.081 0.000 0.954 678 Q CA 1.260 57.096 55.803 0.055 0.000 0.851 678 Q CB -0.285 28.468 28.738 0.025 0.000 0.928 678 Q HN 0.448 nan 8.270 nan 0.000 0.459 679 M N 0.295 119.922 119.600 0.044 0.000 2.229 679 M HA -0.138 4.399 4.480 0.094 0.000 0.264 679 M C 1.586 177.964 176.300 0.129 0.000 1.063 679 M CA 1.455 56.787 55.300 0.053 0.000 1.114 679 M CB -0.422 32.180 32.600 0.002 0.000 1.387 679 M HN 0.324 nan 8.290 nan 0.000 0.420 680 c N -0.483 118.166 118.600 0.081 0.000 2.522 680 c HA -0.010 4.616 4.570 0.094 0.000 0.280 680 c C 3.044 177.182 174.090 0.079 0.000 1.303 680 c CA 1.172 57.538 56.329 0.062 0.000 1.709 680 c CB -0.885 41.620 42.510 -0.009 0.000 2.071 680 c HN 0.685 nan 8.230 nan 0.000 0.492 681 S N 0.223 115.970 115.700 0.078 0.000 2.383 681 S HA -0.221 4.305 4.470 0.094 0.000 0.229 681 S C 1.621 176.282 174.600 0.102 0.000 1.030 681 S CA 1.639 59.883 58.200 0.074 0.000 1.002 681 S CB -0.498 62.751 63.200 0.081 0.000 0.829 681 S HN 0.594 nan 8.310 nan 0.000 0.467 682 F N 1.538 121.498 119.950 0.017 0.000 2.171 682 F HA 0.008 4.591 4.527 0.094 0.000 0.300 682 F C 1.773 177.590 175.800 0.028 0.000 1.090 682 F CA 1.384 59.401 58.000 0.029 0.000 1.293 682 F CB -0.182 38.842 39.000 0.040 0.000 1.013 682 F HN 0.191 nan 8.300 nan 0.000 0.486 683 L N -0.003 121.333 121.223 0.189 0.000 2.007 683 L HA -0.134 4.262 4.340 0.094 0.000 0.205 683 L C 1.318 178.165 176.870 -0.038 0.000 1.073 683 L CA 1.201 56.082 54.840 0.069 0.000 0.744 683 L CB -0.826 41.303 42.059 0.116 0.000 0.898 683 L HN 0.016 nan 8.230 nan 0.000 0.435 684 E N 0.901 121.095 120.200 -0.009 0.000 2.574 684 E HA 0.168 4.574 4.350 0.094 0.000 0.306 684 E C 0.772 177.345 176.600 -0.046 0.000 1.166 684 E CA 0.466 56.854 56.400 -0.020 0.000 1.263 684 E CB -0.712 28.988 29.700 -0.001 0.000 1.078 684 E HN 0.369 nan 8.360 nan 0.000 0.481 685 G N 2.651 111.393 108.800 -0.097 0.000 2.598 685 G HA2 -0.392 3.624 3.960 0.094 0.000 0.269 685 G HA3 -0.392 3.624 3.960 0.094 0.000 0.269 685 G C -0.207 174.603 174.900 -0.151 0.000 1.289 685 G CA 0.222 45.245 45.100 -0.128 0.000 0.926 685 G HN 0.624 nan 8.290 nan 0.000 0.567 686 K N 0.000 120.332 120.400 -0.113 0.000 2.780 686 K HA 0.000 4.376 4.320 0.094 0.000 0.191 686 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 686 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 686 K HN 0.000 nan 8.250 nan 0.000 0.543