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 1w1v_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRKAVIGYYF IPTNQINNYT ETDTSVVPFP VSNITPAKAK QLTHINFSFL DATA SEQUENCE DINSNLECAW DPATNDAKAR DVVNRLTALK AHNPSLRIMF SIGGWYYSND DATA SEQUENCE LGVSHANYVN AVKTPASRAK FAQSCVRIMK DYGFDGVDID WEYPQAAEVD DATA SEQUENCE GFIAALQEIR TLLNQQTITD GRQALPYQLT IAGAGGAFFL SRYYSKLAQI DATA SEQUENCE VAPLDYINLM TYDLAGPWEK VTNHQAALFG DAAGPTFYNA LREANLGWSW DATA SEQUENCE EELTRAFPSP FSLTVDAAVQ QHLMMEGVPS AKIVMGVPFY GRAFKGVSGG DATA SEQUENCE NGGQYSSHST PGEDPYPSTD YWLVGCEECV RDKDPRIASY RQLEQMLQGN DATA SEQUENCE YGYQRLWNDK TKTPYLYHAQ NGLFVTYDDA ESFKYKAKYI KQQQLGGVMF DATA SEQUENCE WHLGQDNRNG DLLAALDRYF NAADYDDSQL DMGTGLRYTG VGPGNLPIMT DATA SEQUENCE APAYVPGTTY AQGALVSYQG YVWQTKWGYI TSAPGSDSAW LKVGRVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.710 174.700 0.017 0.000 1.109 3 T CA 0.000 62.115 62.100 0.026 0.000 1.349 3 T CB 0.000 68.886 68.868 0.030 0.000 0.612 4 R N 2.312 122.827 120.500 0.026 0.000 2.585 4 R HA 0.166 4.506 4.340 -0.000 0.000 0.275 4 R C -0.065 176.216 176.300 -0.033 0.000 1.018 4 R CA -0.180 55.928 56.100 0.013 0.000 1.072 4 R CB 0.404 30.727 30.300 0.040 0.000 0.953 4 R HN 0.285 nan 8.270 nan 0.000 0.419 5 K N 2.451 122.759 120.400 -0.153 0.000 2.270 5 K HA 0.150 4.470 4.320 -0.000 0.000 0.276 5 K C -0.262 176.226 176.600 -0.187 0.000 1.023 5 K CA -0.079 56.010 56.287 -0.330 0.000 0.955 5 K CB 1.389 33.279 32.500 -1.017 0.000 0.975 5 K HN 0.711 nan 8.250 nan 0.000 0.471 6 A N 1.996 124.711 122.820 -0.175 0.000 2.425 6 A HA 0.341 4.660 4.320 -0.000 0.000 0.249 6 A C -0.318 177.226 177.584 -0.067 0.000 1.084 6 A CA -0.432 51.527 52.037 -0.129 0.000 0.781 6 A CB 0.412 19.107 19.000 -0.510 0.000 1.019 6 A HN 0.357 nan 8.150 nan 0.000 0.490 7 V N 4.284 124.239 119.914 0.068 0.000 2.398 7 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 7 V C -0.600 175.544 176.094 0.084 0.000 1.014 7 V CA 0.047 62.441 62.300 0.157 0.000 0.838 7 V CB 0.876 32.858 31.823 0.264 0.000 1.018 7 V HN 0.714 nan 8.190 nan 0.000 0.432 8 I N 4.301 124.822 120.570 -0.081 0.000 2.354 8 I HA 0.621 4.791 4.170 -0.000 0.000 0.286 8 I C 0.767 176.507 176.117 -0.628 0.000 1.007 8 I CA -0.236 60.909 61.300 -0.259 0.000 1.167 8 I CB 1.708 39.500 38.000 -0.347 0.000 1.320 8 I HN 0.651 nan 8.210 nan 0.000 0.458 9 G N 5.261 113.619 108.800 -0.737 0.000 2.416 9 G HA2 0.500 4.460 3.960 -0.000 0.000 0.324 9 G HA3 0.500 4.460 3.960 -0.000 0.000 0.324 9 G C -1.217 173.340 174.900 -0.572 0.000 1.194 9 G CA -0.335 43.955 45.100 -1.350 0.000 0.922 9 G HN 0.330 nan 8.290 nan 0.000 0.467 10 Y N 0.778 120.776 120.300 -0.505 0.000 2.359 10 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 10 Y C -0.222 175.568 175.900 -0.183 0.000 1.143 10 Y CA 0.296 58.248 58.100 -0.247 0.000 1.318 10 Y CB 1.251 39.588 38.460 -0.206 0.000 1.234 10 Y HN 0.527 nan 8.280 nan 0.000 0.522 11 Y N 5.974 126.230 120.300 -0.073 0.000 2.388 11 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 11 Y C -1.666 174.093 175.900 -0.235 0.000 0.963 11 Y CA -1.635 56.441 58.100 -0.040 0.000 1.240 11 Y CB 0.237 38.771 38.460 0.124 0.000 1.118 11 Y HN 0.508 nan 8.280 nan 0.000 0.484 12 F N 8.119 127.500 119.950 -0.948 0.000 2.443 12 F HA 0.697 5.224 4.527 -0.000 0.000 0.335 12 F C -1.512 173.821 175.800 -0.778 0.000 1.104 12 F CA -1.366 56.101 58.000 -0.888 0.000 1.013 12 F CB 0.901 39.291 39.000 -1.016 0.000 1.136 12 F HN 0.446 nan 8.300 nan 0.000 0.470 13 I N 8.957 128.624 120.570 -1.506 0.000 2.586 13 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 13 I C -2.554 173.013 176.117 -0.916 0.000 1.147 13 I CA -2.444 58.260 61.300 -0.993 0.000 1.047 13 I CB 2.192 40.024 38.000 -0.280 0.000 1.244 13 I HN 0.441 nan 8.210 nan 0.000 0.429 14 P HA 0.108 nan 4.420 nan 0.000 0.272 14 P C 0.460 177.724 177.300 -0.060 0.000 1.223 14 P CA -0.008 62.911 63.100 -0.301 0.000 0.784 14 P CB 0.860 32.490 31.700 -0.116 0.000 0.923 15 T N 1.741 116.331 114.554 0.060 0.000 2.737 15 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 15 T C 1.599 176.355 174.700 0.093 0.000 1.040 15 T CA 2.448 64.624 62.100 0.127 0.000 1.142 15 T CB -1.024 67.944 68.868 0.167 0.000 0.861 15 T HN 0.688 nan 8.240 nan 0.000 0.456 16 N N 1.212 119.950 118.700 0.063 0.000 2.223 16 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 16 N C 1.828 177.374 175.510 0.060 0.000 1.016 16 N CA 0.976 54.060 53.050 0.056 0.000 0.863 16 N CB -0.360 38.151 38.487 0.041 0.000 0.983 16 N HN 0.420 nan 8.380 nan 0.000 0.429 17 Q N -0.100 119.734 119.800 0.055 0.000 2.187 17 Q HA 0.115 4.455 4.340 -0.000 0.000 0.199 17 Q C 1.944 178.054 176.000 0.183 0.000 0.957 17 Q CA 0.762 56.617 55.803 0.086 0.000 0.857 17 Q CB 0.036 28.804 28.738 0.050 0.000 0.929 17 Q HN 0.501 nan 8.270 nan 0.000 0.453 18 I N 1.166 121.840 120.570 0.174 0.000 2.163 18 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 18 I C 1.448 177.659 176.117 0.156 0.000 1.081 18 I CA 0.781 62.202 61.300 0.203 0.000 1.353 18 I CB -0.200 37.909 38.000 0.182 0.000 1.054 18 I HN 0.165 nan 8.210 nan 0.000 0.407 19 N N 1.172 119.937 118.700 0.109 0.000 2.519 19 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 19 N C 0.490 176.047 175.510 0.078 0.000 1.062 19 N CA 0.921 54.016 53.050 0.076 0.000 0.910 19 N CB -0.289 38.235 38.487 0.062 0.000 0.958 19 N HN 0.428 nan 8.380 nan 0.000 0.445 20 N N -0.746 118.013 118.700 0.099 0.000 2.387 20 N HA -0.037 4.703 4.740 -0.000 0.000 0.259 20 N C -0.776 174.785 175.510 0.086 0.000 1.369 20 N CA -0.320 52.773 53.050 0.072 0.000 0.867 20 N CB 0.423 38.935 38.487 0.041 0.000 1.341 20 N HN 0.155 nan 8.380 nan 0.000 0.495 21 Y N 2.455 122.770 120.300 0.026 0.000 2.895 21 Y HA -0.018 4.532 4.550 -0.000 0.000 0.334 21 Y C 0.544 176.456 175.900 0.021 0.000 1.261 21 Y CA 1.068 59.188 58.100 0.033 0.000 1.560 21 Y CB 0.409 38.894 38.460 0.043 0.000 1.253 21 Y HN -0.087 nan 8.280 nan 0.000 0.582 22 T N 5.256 119.352 114.554 -0.764 0.000 3.012 22 T HA 0.280 4.630 4.350 -0.000 0.000 0.330 22 T C -0.321 174.000 174.700 -0.631 0.000 1.321 22 T CA -0.700 61.089 62.100 -0.517 0.000 1.067 22 T CB 1.046 69.783 68.868 -0.218 0.000 1.235 22 T HN 0.757 nan 8.240 nan 0.000 0.479 23 E N 1.843 121.817 120.200 -0.376 0.000 2.476 23 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 23 E C 0.880 177.402 176.600 -0.130 0.000 1.029 23 E CA 0.198 56.456 56.400 -0.236 0.000 0.896 23 E CB 0.524 30.163 29.700 -0.101 0.000 1.012 23 E HN 0.748 nan 8.360 nan 0.000 0.475 24 T N -2.299 112.184 114.554 -0.118 0.000 3.084 24 T HA 0.126 4.476 4.350 -0.000 0.000 0.270 24 T C 0.176 174.840 174.700 -0.061 0.000 1.008 24 T CA -0.389 61.669 62.100 -0.070 0.000 0.900 24 T CB 0.403 69.241 68.868 -0.050 0.000 1.084 24 T HN -0.188 nan 8.240 nan 0.000 0.538 25 D N 1.578 121.930 120.400 -0.079 0.000 2.381 25 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 25 D C 1.156 177.426 176.300 -0.050 0.000 1.297 25 D CA -0.112 53.855 54.000 -0.055 0.000 0.931 25 D CB 1.512 42.282 40.800 -0.051 0.000 1.334 25 D HN 0.105 nan 8.370 nan 0.000 0.535 26 T N -0.038 114.499 114.554 -0.029 0.000 2.896 26 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 26 T C 1.705 176.401 174.700 -0.006 0.000 1.104 26 T CA 2.404 64.500 62.100 -0.007 0.000 1.115 26 T CB 0.040 68.916 68.868 0.014 0.000 0.843 26 T HN 0.278 nan 8.240 nan 0.000 0.523 27 S N -0.195 115.497 115.700 -0.014 0.000 2.428 27 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 27 S C 1.912 176.505 174.600 -0.013 0.000 1.014 27 S CA 1.042 59.235 58.200 -0.012 0.000 0.957 27 S CB -0.402 62.790 63.200 -0.012 0.000 0.784 27 S HN 0.452 nan 8.310 nan 0.000 0.499 28 V N 0.480 120.380 119.914 -0.023 0.000 2.436 28 V HA 0.256 4.376 4.120 -0.000 0.000 0.240 28 V C 0.691 176.773 176.094 -0.020 0.000 1.040 28 V CA 0.468 62.754 62.300 -0.023 0.000 1.052 28 V CB -0.017 31.783 31.823 -0.039 0.000 0.707 28 V HN 0.402 nan 8.190 nan 0.000 0.469 29 V N 1.887 121.777 119.914 -0.041 0.000 2.305 29 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 29 V C -1.777 174.326 176.094 0.016 0.000 1.020 29 V CA -1.004 61.283 62.300 -0.021 0.000 0.811 29 V CB 1.321 33.080 31.823 -0.107 0.000 1.031 29 V HN 0.296 nan 8.190 nan 0.000 0.439 30 P HA -0.133 nan 4.420 nan 0.000 0.216 30 P C 0.217 177.645 177.300 0.215 0.000 1.150 30 P CA 1.344 64.509 63.100 0.108 0.000 0.843 30 P CB 0.180 31.944 31.700 0.107 0.000 0.787 31 F N 0.822 120.811 119.950 0.066 0.000 2.686 31 F HA 0.414 4.941 4.527 -0.000 0.000 0.365 31 F C -2.656 173.300 175.800 0.260 0.000 1.196 31 F CA -3.186 54.898 58.000 0.138 0.000 1.198 31 F CB 0.788 39.874 39.000 0.142 0.000 1.454 31 F HN -0.179 nan 8.300 nan 0.000 0.539 32 P HA 0.080 nan 4.420 nan 0.000 0.274 32 P C 0.968 178.218 177.300 -0.084 0.000 1.246 32 P CA -0.131 63.005 63.100 0.059 0.000 0.795 32 P CB 1.896 33.538 31.700 -0.097 0.000 1.006 33 V N 0.982 120.955 119.914 0.097 0.000 2.469 33 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 33 V C 2.613 178.631 176.094 -0.127 0.000 1.064 33 V CA 2.704 64.921 62.300 -0.137 0.000 1.066 33 V CB -1.831 29.903 31.823 -0.149 0.000 0.667 33 V HN 0.690 nan 8.190 nan 0.000 0.461 34 S N 0.409 116.074 115.700 -0.058 0.000 2.440 34 S HA -0.264 4.206 4.470 -0.000 0.000 0.240 34 S C 1.558 176.101 174.600 -0.096 0.000 1.014 34 S CA 1.849 60.016 58.200 -0.054 0.000 0.980 34 S CB -0.932 62.252 63.200 -0.027 0.000 0.775 34 S HN 0.774 nan 8.310 nan 0.000 0.499 35 N N 0.758 119.326 118.700 -0.219 0.000 2.512 35 N HA 0.143 4.883 4.740 -0.000 0.000 0.183 35 N C -0.236 175.246 175.510 -0.047 0.000 1.073 35 N CA 0.381 53.318 53.050 -0.188 0.000 0.911 35 N CB -0.127 38.108 38.487 -0.419 0.000 0.964 35 N HN 0.450 nan 8.380 nan 0.000 0.447 36 I N 2.270 122.805 120.570 -0.058 0.000 2.256 36 I HA 0.009 4.179 4.170 -0.000 0.000 0.294 36 I C 0.837 176.977 176.117 0.038 0.000 1.127 36 I CA -0.412 60.941 61.300 0.088 0.000 1.247 36 I CB 0.160 38.226 38.000 0.110 0.000 1.460 36 I HN 0.030 nan 8.210 nan 0.000 0.511 37 T N 2.843 117.416 114.554 0.032 0.000 2.766 37 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 37 T C -1.671 172.970 174.700 -0.097 0.000 1.024 37 T CA -1.396 60.683 62.100 -0.036 0.000 1.018 37 T CB 0.914 69.768 68.868 -0.023 0.000 1.002 37 T HN 0.189 nan 8.240 nan 0.000 0.532 38 P HA -0.076 nan 4.420 nan 0.000 0.216 38 P C 1.730 178.936 177.300 -0.156 0.000 1.153 38 P CA 1.740 64.550 63.100 -0.483 0.000 0.858 38 P CB -0.377 30.901 31.700 -0.704 0.000 0.789 39 A N -0.206 122.559 122.820 -0.092 0.000 1.908 39 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 39 A C 2.079 179.675 177.584 0.020 0.000 1.181 39 A CA 1.910 53.933 52.037 -0.022 0.000 0.627 39 A CB -1.034 17.958 19.000 -0.013 0.000 0.818 39 A HN 0.171 nan 8.150 nan 0.000 0.445 40 K N -0.434 119.990 120.400 0.040 0.000 2.103 40 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 40 K C 2.269 178.936 176.600 0.112 0.000 1.052 40 K CA 0.907 57.251 56.287 0.096 0.000 0.945 40 K CB -0.288 32.297 32.500 0.143 0.000 0.722 40 K HN 0.419 nan 8.250 nan 0.000 0.443 41 A N 1.985 124.858 122.820 0.088 0.000 1.978 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 41 A C 1.771 179.419 177.584 0.106 0.000 1.170 41 A CA 1.531 53.635 52.037 0.112 0.000 0.636 41 A CB -0.271 18.809 19.000 0.133 0.000 0.810 41 A HN 0.205 nan 8.150 nan 0.000 0.448 42 K N -0.576 119.875 120.400 0.085 0.000 2.288 42 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 42 K C 1.873 178.523 176.600 0.083 0.000 1.048 42 K CA 1.205 57.539 56.287 0.079 0.000 0.956 42 K CB -0.063 32.474 32.500 0.061 0.000 0.746 42 K HN 0.612 nan 8.250 nan 0.000 0.461 43 Q N 0.195 120.050 119.800 0.092 0.000 2.424 43 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 43 Q C -0.067 176.021 176.000 0.147 0.000 0.933 43 Q CA 0.203 56.068 55.803 0.104 0.000 0.929 43 Q CB 0.280 29.069 28.738 0.084 0.000 1.037 43 Q HN 0.204 nan 8.270 nan 0.000 0.511 44 L N 0.059 121.373 121.223 0.152 0.000 2.334 44 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 44 L C 1.206 178.147 176.870 0.119 0.000 1.036 44 L CA -0.226 54.714 54.840 0.166 0.000 0.807 44 L CB 1.542 43.702 42.059 0.168 0.000 1.231 44 L HN 0.060 nan 8.230 nan 0.000 0.438 45 T N -3.265 111.369 114.554 0.133 0.000 3.000 45 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 45 T C 0.272 174.931 174.700 -0.067 0.000 1.034 45 T CA 0.191 62.327 62.100 0.059 0.000 1.060 45 T CB 0.050 69.006 68.868 0.147 0.000 0.983 45 T HN 0.535 nan 8.240 nan 0.000 0.482 46 H N -0.584 118.485 119.070 -0.002 0.000 2.996 46 H HA 0.693 5.249 4.556 -0.000 0.000 0.368 46 H C -1.373 173.920 175.328 -0.058 0.000 1.185 46 H CA -1.000 55.036 56.048 -0.020 0.000 1.160 46 H CB 1.597 31.321 29.762 -0.063 0.000 1.820 46 H HN 0.136 nan 8.280 nan 0.000 0.547 47 I N 2.102 122.734 120.570 0.103 0.000 2.418 47 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 47 I C -0.597 175.524 176.117 0.008 0.000 1.008 47 I CA -0.798 60.526 61.300 0.040 0.000 1.104 47 I CB 1.334 39.405 38.000 0.120 0.000 1.264 47 I HN 0.472 nan 8.210 nan 0.000 0.438 48 N N 6.437 125.016 118.700 -0.200 0.000 2.500 48 N HA 0.210 4.950 4.740 -0.000 0.000 0.236 48 N C -0.664 174.789 175.510 -0.095 0.000 1.022 48 N CA -0.282 52.593 53.050 -0.291 0.000 0.935 48 N CB 0.586 38.531 38.487 -0.904 0.000 1.147 48 N HN 0.387 nan 8.380 nan 0.000 0.512 49 F N 2.511 122.453 119.950 -0.014 0.000 2.538 49 F HA 0.250 4.777 4.527 -0.000 0.000 0.371 49 F C 0.436 176.232 175.800 -0.005 0.000 1.087 49 F CA -0.205 57.860 58.000 0.109 0.000 1.250 49 F CB 0.395 39.543 39.000 0.246 0.000 1.110 49 F HN 0.367 nan 8.300 nan 0.000 0.570 50 S N 5.224 120.446 115.700 -0.797 0.000 2.546 50 S HA 0.763 5.233 4.470 -0.000 0.000 0.274 50 S C -1.339 172.950 174.600 -0.517 0.000 1.121 50 S CA -0.809 56.990 58.200 -0.667 0.000 0.887 50 S CB 1.588 64.145 63.200 -1.072 0.000 1.094 50 S HN 0.498 nan 8.310 nan 0.000 0.474 51 F N 0.524 120.544 119.950 0.117 0.000 2.563 51 F HA 0.725 5.252 4.527 -0.000 0.000 0.316 51 F C -0.402 175.543 175.800 0.242 0.000 1.076 51 F CA -0.889 57.261 58.000 0.251 0.000 0.921 51 F CB 1.608 40.850 39.000 0.404 0.000 1.209 51 F HN 0.512 nan 8.300 nan 0.000 0.462 52 L N 1.087 122.545 121.223 0.392 0.000 2.397 52 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 52 L C -0.486 176.494 176.870 0.183 0.000 1.040 52 L CA -0.210 54.705 54.840 0.125 0.000 0.800 52 L CB 1.200 43.192 42.059 -0.113 0.000 1.324 52 L HN 0.602 nan 8.230 nan 0.000 0.469 53 D N -1.275 119.094 120.400 -0.052 0.000 2.732 53 D HA 0.543 5.183 4.640 -0.000 0.000 0.292 53 D C -1.441 174.728 176.300 -0.219 0.000 1.135 53 D CA -0.342 53.519 54.000 -0.232 0.000 1.071 53 D CB 1.450 41.784 40.800 -0.777 0.000 1.457 53 D HN 0.252 nan 8.370 nan 0.000 0.547 54 I N 2.102 122.416 120.570 -0.428 0.000 2.406 54 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 54 I C -0.208 175.678 176.117 -0.386 0.000 0.999 54 I CA -0.913 60.087 61.300 -0.500 0.000 1.124 54 I CB 1.440 38.802 38.000 -1.063 0.000 1.289 54 I HN 0.335 nan 8.210 nan 0.000 0.441 55 N N 3.087 121.648 118.700 -0.231 0.000 2.448 55 N HA 0.152 4.892 4.740 -0.000 0.000 0.274 55 N C 0.854 176.269 175.510 -0.158 0.000 1.239 55 N CA -0.622 52.330 53.050 -0.164 0.000 0.982 55 N CB 0.398 38.835 38.487 -0.083 0.000 1.199 55 N HN 0.526 nan 8.380 nan 0.000 0.576 56 S N -1.618 114.017 115.700 -0.109 0.000 2.469 56 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 56 S C 1.116 175.667 174.600 -0.081 0.000 0.998 56 S CA 0.922 59.064 58.200 -0.096 0.000 0.957 56 S CB -0.646 62.516 63.200 -0.063 0.000 0.764 56 S HN 0.680 nan 8.310 nan 0.000 0.514 57 N N 1.302 119.962 118.700 -0.065 0.000 2.461 57 N HA 0.184 4.924 4.740 -0.000 0.000 0.188 57 N C 0.230 175.710 175.510 -0.049 0.000 1.134 57 N CA -0.026 52.998 53.050 -0.043 0.000 0.878 57 N CB -0.790 37.686 38.487 -0.018 0.000 0.972 57 N HN 0.514 nan 8.380 nan 0.000 0.456 58 L N -0.508 120.655 121.223 -0.099 0.000 3.634 58 L HA -0.276 4.064 4.340 -0.000 0.000 0.423 58 L C -0.798 176.058 176.870 -0.024 0.000 1.253 58 L CA 0.687 55.446 54.840 -0.134 0.000 0.885 58 L CB -1.841 40.148 42.059 -0.117 0.000 1.789 58 L HN 0.312 nan 8.230 nan 0.000 0.904 59 E N -0.799 119.406 120.200 0.008 0.000 2.336 59 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 59 E C -0.427 176.251 176.600 0.130 0.000 0.906 59 E CA -0.839 55.644 56.400 0.139 0.000 0.781 59 E CB 2.645 32.391 29.700 0.076 0.000 1.261 59 E HN 0.273 nan 8.360 nan 0.000 0.436 60 C N 1.981 121.420 119.300 0.233 0.000 2.653 60 C HA 0.646 5.106 4.460 -0.000 0.000 0.421 60 C C 0.014 175.043 174.990 0.065 0.000 1.334 60 C CA 0.253 59.379 59.018 0.180 0.000 1.885 60 C CB -1.535 26.313 27.740 0.180 0.000 2.645 60 C HN 0.659 nan 8.230 nan 0.000 0.601 61 A N 4.966 127.792 122.820 0.009 0.000 2.597 61 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 61 A C -1.429 176.163 177.584 0.014 0.000 1.057 61 A CA -0.679 51.381 52.037 0.039 0.000 0.674 61 A CB 0.124 19.163 19.000 0.065 0.000 1.278 61 A HN 0.918 nan 8.150 nan 0.000 0.416 62 W N 0.798 122.090 121.300 -0.013 0.000 2.129 62 W HA 0.422 5.081 4.660 -0.000 0.000 0.349 62 W C 0.663 177.205 176.519 0.039 0.000 1.279 62 W CA 0.837 58.196 57.345 0.025 0.000 1.306 62 W CB 0.418 29.876 29.460 -0.005 0.000 1.140 62 W HN 0.742 nan 8.180 nan 0.000 0.613 63 D N 1.737 122.359 120.400 0.371 0.000 2.533 63 D HA -0.047 4.593 4.640 -0.000 0.000 0.236 63 D C -1.445 174.986 176.300 0.218 0.000 1.137 63 D CA -1.004 53.158 54.000 0.272 0.000 0.867 63 D CB 1.107 42.122 40.800 0.357 0.000 1.170 63 D HN -0.029 nan 8.370 nan 0.000 0.474 64 P HA -0.080 nan 4.420 nan 0.000 0.222 64 P C 0.426 177.787 177.300 0.103 0.000 1.142 64 P CA 1.400 64.566 63.100 0.110 0.000 0.788 64 P CB 0.204 31.951 31.700 0.079 0.000 0.767 65 A N -1.899 120.995 122.820 0.124 0.000 2.275 65 A HA 0.120 4.440 4.320 -0.000 0.000 0.212 65 A C 0.836 178.478 177.584 0.096 0.000 1.201 65 A CA 0.296 52.394 52.037 0.102 0.000 0.843 65 A CB -0.910 18.155 19.000 0.109 0.000 0.873 65 A HN 0.097 nan 8.150 nan 0.000 0.492 66 T N 1.705 116.331 114.554 0.119 0.000 2.930 66 T HA 0.076 4.426 4.350 -0.000 0.000 0.306 66 T C 0.241 174.938 174.700 -0.005 0.000 1.045 66 T CA -0.306 61.845 62.100 0.085 0.000 1.134 66 T CB 0.457 69.403 68.868 0.130 0.000 0.961 66 T HN 0.376 nan 8.240 nan 0.000 0.545 67 N N 2.122 120.804 118.700 -0.029 0.000 2.439 67 N HA 0.012 4.752 4.740 -0.000 0.000 0.243 67 N C 0.691 176.114 175.510 -0.144 0.000 1.088 67 N CA -0.168 52.847 53.050 -0.058 0.000 0.940 67 N CB 0.932 39.403 38.487 -0.027 0.000 1.180 67 N HN 0.651 nan 8.380 nan 0.000 0.505 68 D N 3.663 123.957 120.400 -0.178 0.000 2.149 68 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 68 D C 1.640 177.809 176.300 -0.218 0.000 1.001 68 D CA 1.952 55.792 54.000 -0.266 0.000 0.849 68 D CB 0.293 40.985 40.800 -0.180 0.000 0.939 68 D HN 0.652 nan 8.370 nan 0.000 0.449 69 A N -0.062 122.673 122.820 -0.142 0.000 1.969 69 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 69 A C 2.105 179.616 177.584 -0.121 0.000 1.169 69 A CA 1.118 53.083 52.037 -0.121 0.000 0.635 69 A CB -0.312 18.638 19.000 -0.083 0.000 0.810 69 A HN 0.049 nan 8.150 nan 0.000 0.445 70 K N -0.163 120.172 120.400 -0.109 0.000 2.103 70 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 70 K C 2.252 178.761 176.600 -0.152 0.000 1.052 70 K CA 1.188 57.425 56.287 -0.085 0.000 0.945 70 K CB -0.657 31.831 32.500 -0.020 0.000 0.722 70 K HN 0.431 nan 8.250 nan 0.000 0.443 71 A N 1.467 124.142 122.820 -0.241 0.000 1.902 71 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 71 A C 2.213 179.612 177.584 -0.309 0.000 1.181 71 A CA 1.292 53.103 52.037 -0.377 0.000 0.623 71 A CB -0.360 18.049 19.000 -0.986 0.000 0.818 71 A HN 0.238 nan 8.150 nan 0.000 0.443 72 R N -0.720 119.639 120.500 -0.235 0.000 2.096 72 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 72 R C 1.972 178.169 176.300 -0.171 0.000 1.127 72 R CA 1.597 57.614 56.100 -0.139 0.000 0.968 72 R CB -0.383 29.827 30.300 -0.149 0.000 0.861 72 R HN 0.697 nan 8.270 nan 0.000 0.440 73 D N 0.000 120.296 120.400 -0.174 0.000 2.144 73 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 73 D C 1.698 177.853 176.300 -0.242 0.000 0.978 73 D CA 0.793 54.691 54.000 -0.171 0.000 0.833 73 D CB 0.247 40.972 40.800 -0.125 0.000 0.961 73 D HN -0.062 nan 8.370 nan 0.000 0.470 74 V N -0.119 119.603 119.914 -0.321 0.000 2.307 74 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 74 V C 2.617 178.546 176.094 -0.275 0.000 1.045 74 V CA 1.298 63.348 62.300 -0.416 0.000 1.024 74 V CB -0.416 31.203 31.823 -0.340 0.000 0.651 74 V HN 0.165 nan 8.190 nan 0.000 0.449 75 V N 0.829 120.580 119.914 -0.271 0.000 2.343 75 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 75 V C 2.348 178.294 176.094 -0.247 0.000 1.051 75 V CA 2.139 64.251 62.300 -0.315 0.000 1.036 75 V CB -0.922 30.651 31.823 -0.417 0.000 0.654 75 V HN 0.573 nan 8.190 nan 0.000 0.451 76 N N 0.366 118.937 118.700 -0.214 0.000 2.149 76 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 76 N C 1.936 177.366 175.510 -0.134 0.000 1.019 76 N CA 1.333 54.282 53.050 -0.167 0.000 0.857 76 N CB -0.371 38.029 38.487 -0.144 0.000 0.997 76 N HN 0.517 nan 8.380 nan 0.000 0.426 77 R N 0.426 120.839 120.500 -0.144 0.000 2.096 77 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 77 R C 2.260 178.501 176.300 -0.100 0.000 1.127 77 R CA 0.679 56.713 56.100 -0.109 0.000 0.968 77 R CB -0.315 29.913 30.300 -0.121 0.000 0.861 77 R HN 0.209 nan 8.270 nan 0.000 0.440 78 L N 0.206 121.352 121.223 -0.128 0.000 2.027 78 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 78 L C 2.668 179.514 176.870 -0.040 0.000 1.074 78 L CA 1.766 56.554 54.840 -0.088 0.000 0.745 78 L CB -0.797 41.223 42.059 -0.064 0.000 0.898 78 L HN 0.359 nan 8.230 nan 0.000 0.433 79 T N -2.695 111.821 114.554 -0.063 0.000 2.962 79 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 79 T C 1.820 176.491 174.700 -0.049 0.000 1.088 79 T CA 0.814 62.887 62.100 -0.045 0.000 1.127 79 T CB -0.315 68.507 68.868 -0.078 0.000 0.883 79 T HN 0.309 nan 8.240 nan 0.000 0.493 80 A N 1.644 124.428 122.820 -0.059 0.000 2.015 80 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 80 A C 2.312 179.856 177.584 -0.067 0.000 1.163 80 A CA 0.902 52.899 52.037 -0.066 0.000 0.646 80 A CB -0.829 18.137 19.000 -0.056 0.000 0.806 80 A HN 0.582 nan 8.150 nan 0.000 0.448 81 L N -0.895 120.325 121.223 -0.006 0.000 2.265 81 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 81 L C 2.164 179.050 176.870 0.026 0.000 1.117 81 L CA 1.197 56.085 54.840 0.080 0.000 0.782 81 L CB -0.409 41.717 42.059 0.111 0.000 0.914 81 L HN 0.326 nan 8.230 nan 0.000 0.441 82 K N 0.368 120.754 120.400 -0.022 0.000 2.360 82 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 82 K C 2.183 178.734 176.600 -0.081 0.000 1.046 82 K CA 0.931 57.202 56.287 -0.028 0.000 0.945 82 K CB -0.175 32.310 32.500 -0.025 0.000 0.750 82 K HN 0.308 nan 8.250 nan 0.000 0.464 83 A N 0.966 123.672 122.820 -0.191 0.000 2.019 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 83 A C 1.412 178.824 177.584 -0.287 0.000 1.164 83 A CA 1.243 53.114 52.037 -0.277 0.000 0.644 83 A CB -0.420 18.334 19.000 -0.411 0.000 0.805 83 A HN 0.300 nan 8.150 nan 0.000 0.449 84 H N -1.766 117.306 119.070 0.004 0.000 2.563 84 H HA 0.107 4.663 4.556 -0.000 0.000 0.264 84 H C -0.163 175.173 175.328 0.013 0.000 0.957 84 H CA 0.800 56.854 56.048 0.010 0.000 1.173 84 H CB 0.224 29.995 29.762 0.016 0.000 1.420 84 H HN 0.515 nan 8.280 nan 0.000 0.551 85 N N 0.774 119.528 118.700 0.090 0.000 2.629 85 N HA 0.063 4.803 4.740 -0.000 0.000 0.277 85 N C -2.375 173.148 175.510 0.021 0.000 1.188 85 N CA -1.507 51.580 53.050 0.062 0.000 0.835 85 N CB 1.728 40.262 38.487 0.078 0.000 1.420 85 N HN -0.146 nan 8.380 nan 0.000 0.542 86 P HA 0.027 nan 4.420 nan 0.000 0.234 86 P C 0.271 177.561 177.300 -0.017 0.000 1.167 86 P CA 0.619 63.713 63.100 -0.009 0.000 0.763 86 P CB 0.496 32.192 31.700 -0.008 0.000 0.835 87 S N -0.902 114.790 115.700 -0.012 0.000 2.511 87 S HA 0.112 4.582 4.470 -0.000 0.000 0.214 87 S C 0.710 175.270 174.600 -0.067 0.000 0.997 87 S CA -0.436 57.745 58.200 -0.031 0.000 0.908 87 S CB -0.346 62.848 63.200 -0.010 0.000 0.803 87 S HN 0.076 nan 8.310 nan 0.000 0.504 88 L N 3.321 124.520 121.223 -0.040 0.000 2.453 88 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 88 L C 0.012 176.841 176.870 -0.067 0.000 1.182 88 L CA 0.662 55.472 54.840 -0.050 0.000 0.858 88 L CB 0.200 42.266 42.059 0.011 0.000 1.120 88 L HN 0.025 nan 8.230 nan 0.000 0.474 89 R N 5.684 126.117 120.500 -0.111 0.000 2.561 89 R HA 0.531 4.871 4.340 -0.000 0.000 0.297 89 R C -1.213 175.135 176.300 0.079 0.000 0.969 89 R CA -0.943 55.137 56.100 -0.033 0.000 0.879 89 R CB 1.676 31.910 30.300 -0.111 0.000 1.178 89 R HN 0.472 nan 8.270 nan 0.000 0.445 90 I N 4.772 125.443 120.570 0.168 0.000 2.307 90 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 90 I C 0.310 176.653 176.117 0.378 0.000 1.054 90 I CA -0.317 61.140 61.300 0.262 0.000 1.218 90 I CB 0.679 38.852 38.000 0.290 0.000 1.398 90 I HN 0.503 nan 8.210 nan 0.000 0.475 91 M N 6.345 126.093 119.600 0.247 0.000 2.267 91 M HA 0.455 4.935 4.480 -0.000 0.000 0.303 91 M C -0.288 176.005 176.300 -0.011 0.000 1.164 91 M CA -0.443 54.936 55.300 0.130 0.000 1.060 91 M CB 1.169 33.781 32.600 0.020 0.000 1.455 91 M HN 0.387 nan 8.290 nan 0.000 0.483 92 F N -1.218 118.476 119.950 -0.426 0.000 2.532 92 F HA 0.739 5.266 4.527 -0.000 0.000 0.321 92 F C -0.652 175.007 175.800 -0.235 0.000 1.089 92 F CA -0.966 56.667 58.000 -0.611 0.000 0.926 92 F CB 1.005 39.096 39.000 -1.515 0.000 1.168 92 F HN 0.390 nan 8.300 nan 0.000 0.459 93 S N 3.958 119.618 115.700 -0.066 0.000 2.451 93 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 93 S C -0.398 174.397 174.600 0.325 0.000 1.116 93 S CA -0.601 57.654 58.200 0.091 0.000 1.093 93 S CB 0.922 64.302 63.200 0.300 0.000 1.017 93 S HN 0.564 nan 8.310 nan 0.000 0.482 94 I N 3.021 123.755 120.570 0.274 0.000 2.354 94 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 94 I C 0.940 177.289 176.117 0.386 0.000 0.989 94 I CA -0.049 61.459 61.300 0.346 0.000 1.188 94 I CB 1.007 39.173 38.000 0.278 0.000 1.342 94 I HN 0.909 nan 8.210 nan 0.000 0.457 95 G N 4.295 113.313 108.800 0.363 0.000 2.785 95 G HA2 0.312 4.272 3.960 -0.000 0.000 0.218 95 G HA3 0.312 4.272 3.960 -0.000 0.000 0.218 95 G C 0.018 174.635 174.900 -0.472 0.000 1.251 95 G CA 0.026 45.180 45.100 0.090 0.000 1.129 95 G HN 1.562 nan 8.290 nan 0.000 0.573 96 G N -1.986 106.397 108.800 -0.695 0.000 2.662 96 G HA2 0.112 4.072 3.960 -0.000 0.000 0.686 96 G HA3 0.112 4.072 3.960 -0.000 0.000 0.686 96 G C 0.680 175.211 174.900 -0.615 0.000 1.271 96 G CA 0.479 44.895 45.100 -1.140 0.000 0.816 96 G HN 1.963 nan 8.290 nan 0.000 0.608 97 W N 0.652 121.569 121.300 -0.639 0.000 2.333 97 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 97 W C 2.065 178.353 176.519 -0.384 0.000 1.215 97 W CA 2.615 59.670 57.345 -0.484 0.000 1.278 97 W CB -0.359 28.851 29.460 -0.417 0.000 1.154 97 W HN 0.720 nan 8.180 nan 0.000 0.486 98 Y N 0.665 120.724 120.300 -0.402 0.000 2.069 98 Y HA -0.366 4.184 4.550 -0.000 0.000 0.278 98 Y C 2.470 178.117 175.900 -0.422 0.000 1.175 98 Y CA 2.861 60.709 58.100 -0.421 0.000 1.134 98 Y CB -1.344 36.854 38.460 -0.435 0.000 0.965 98 Y HN -0.070 nan 8.280 nan 0.000 0.498 99 Y N -0.623 119.422 120.300 -0.425 0.000 2.220 99 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 99 Y C 2.901 178.453 175.900 -0.579 0.000 1.129 99 Y CA 1.343 59.175 58.100 -0.447 0.000 1.161 99 Y CB -1.027 37.329 38.460 -0.173 0.000 0.997 99 Y HN 0.295 nan 8.280 nan 0.000 0.522 100 S N -0.160 115.178 115.700 -0.603 0.000 2.524 100 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 100 S C 0.414 174.632 174.600 -0.638 0.000 0.986 100 S CA -0.322 57.353 58.200 -0.875 0.000 0.911 100 S CB -1.221 61.218 63.200 -1.269 0.000 0.805 100 S HN 0.501 nan 8.310 nan 0.000 0.501 101 N N 1.753 119.912 118.700 -0.901 0.000 2.381 101 N HA 0.046 4.786 4.740 -0.000 0.000 0.241 101 N C 0.241 175.295 175.510 -0.761 0.000 1.279 101 N CA 0.121 52.507 53.050 -1.106 0.000 0.896 101 N CB 0.168 37.225 38.487 -2.383 0.000 1.118 101 N HN -0.163 nan 8.380 nan 0.000 0.438 102 D N 0.221 120.209 120.400 -0.688 0.000 2.191 102 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 102 D C 1.043 176.921 176.300 -0.703 0.000 1.003 102 D CA 1.470 54.949 54.000 -0.868 0.000 0.867 102 D CB -0.109 40.443 40.800 -0.413 0.000 0.926 102 D HN 0.554 nan 8.370 nan 0.000 0.450 103 L N -0.326 120.605 121.223 -0.487 0.000 2.818 103 L HA 0.320 4.660 4.340 -0.000 0.000 0.243 103 L C 1.240 177.906 176.870 -0.339 0.000 1.185 103 L CA -0.512 54.133 54.840 -0.325 0.000 0.988 103 L CB 0.478 42.415 42.059 -0.204 0.000 1.292 103 L HN -0.143 nan 8.230 nan 0.000 0.519 104 G N 0.122 108.649 108.800 -0.456 0.000 2.539 104 G HA2 0.291 4.251 3.960 -0.000 0.000 0.258 104 G HA3 0.291 4.251 3.960 -0.000 0.000 0.258 104 G C 1.249 175.948 174.900 -0.334 0.000 1.202 104 G CA -0.007 44.800 45.100 -0.489 0.000 0.851 104 G HN 0.015 nan 8.290 nan 0.000 0.556 105 V N -0.929 118.750 119.914 -0.392 0.000 2.453 105 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 105 V C 1.799 177.825 176.094 -0.113 0.000 1.068 105 V CA 2.331 64.502 62.300 -0.214 0.000 1.070 105 V CB -0.473 31.238 31.823 -0.187 0.000 0.664 105 V HN 0.441 nan 8.190 nan 0.000 0.461 106 S N -1.418 114.222 115.700 -0.099 0.000 2.650 106 S HA 0.207 4.677 4.470 -0.000 0.000 0.240 106 S C 1.429 176.026 174.600 -0.004 0.000 1.007 106 S CA 0.119 58.294 58.200 -0.042 0.000 0.984 106 S CB -0.530 62.661 63.200 -0.014 0.000 0.910 106 S HN 0.809 nan 8.310 nan 0.000 0.509 107 H N 2.497 121.452 119.070 -0.191 0.000 2.321 107 H HA -0.196 4.360 4.556 -0.000 0.000 0.295 107 H C 2.147 177.382 175.328 -0.155 0.000 1.102 107 H CA 1.941 57.847 56.048 -0.237 0.000 1.266 107 H CB -0.111 29.503 29.762 -0.247 0.000 1.363 107 H HN 0.476 nan 8.280 nan 0.000 0.492 108 A N 0.765 123.488 122.820 -0.163 0.000 2.019 108 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 108 A C 2.232 179.650 177.584 -0.277 0.000 1.164 108 A CA 1.593 53.500 52.037 -0.216 0.000 0.644 108 A CB -0.704 18.244 19.000 -0.088 0.000 0.805 108 A HN 0.705 nan 8.150 nan 0.000 0.449 109 N N -1.702 116.838 118.700 -0.268 0.000 2.223 109 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 109 N C 1.434 176.586 175.510 -0.597 0.000 1.016 109 N CA 1.529 54.356 53.050 -0.372 0.000 0.863 109 N CB -0.298 37.960 38.487 -0.380 0.000 0.983 109 N HN 0.629 nan 8.380 nan 0.000 0.429 110 Y N 0.823 120.648 120.300 -0.793 0.000 2.220 110 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 110 Y C 2.424 177.713 175.900 -1.018 0.000 1.129 110 Y CA 0.472 57.852 58.100 -1.199 0.000 1.161 110 Y CB -0.637 36.595 38.460 -2.046 0.000 0.997 110 Y HN -0.147 nan 8.280 nan 0.000 0.522 111 V N 0.616 120.163 119.914 -0.612 0.000 2.343 111 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 111 V C 1.845 177.853 176.094 -0.143 0.000 1.051 111 V CA 2.090 64.263 62.300 -0.212 0.000 1.036 111 V CB -0.541 31.172 31.823 -0.183 0.000 0.654 111 V HN 0.468 nan 8.190 nan 0.000 0.451 112 N N 0.389 118.962 118.700 -0.212 0.000 2.300 112 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 112 N C 1.839 177.253 175.510 -0.159 0.000 1.016 112 N CA 1.397 54.358 53.050 -0.148 0.000 0.876 112 N CB -0.367 38.034 38.487 -0.144 0.000 0.979 112 N HN 0.482 nan 8.380 nan 0.000 0.432 113 A N 0.707 123.359 122.820 -0.280 0.000 2.015 113 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 113 A C 2.067 179.569 177.584 -0.138 0.000 1.163 113 A CA 1.454 53.320 52.037 -0.286 0.000 0.646 113 A CB -0.407 18.211 19.000 -0.637 0.000 0.806 113 A HN 0.212 nan 8.150 nan 0.000 0.448 114 V N -4.043 115.828 119.914 -0.072 0.000 3.647 114 V HA 0.144 4.264 4.120 -0.000 0.000 0.279 114 V C 1.561 177.706 176.094 0.085 0.000 1.314 114 V CA 0.594 62.943 62.300 0.082 0.000 1.125 114 V CB -0.332 31.639 31.823 0.246 0.000 0.907 114 V HN 0.287 nan 8.190 nan 0.000 0.434 115 K N 2.150 122.574 120.400 0.040 0.000 2.032 115 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 115 K C 1.173 177.798 176.600 0.042 0.000 1.048 115 K CA 1.985 58.297 56.287 0.040 0.000 0.927 115 K CB -0.227 32.280 32.500 0.012 0.000 0.712 115 K HN 0.793 nan 8.250 nan 0.000 0.441 116 T N -3.306 111.270 114.554 0.035 0.000 2.916 116 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 116 T C -2.488 172.236 174.700 0.040 0.000 1.064 116 T CA -2.031 60.090 62.100 0.035 0.000 1.011 116 T CB 2.179 71.061 68.868 0.023 0.000 1.152 116 T HN -0.277 nan 8.240 nan 0.000 0.510 117 P HA -0.076 nan 4.420 nan 0.000 0.216 117 P C 1.538 178.859 177.300 0.035 0.000 1.150 117 P CA 1.696 64.817 63.100 0.035 0.000 0.843 117 P CB -0.183 31.533 31.700 0.027 0.000 0.787 118 A N -0.290 122.547 122.820 0.029 0.000 1.929 118 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 118 A C 2.351 179.957 177.584 0.036 0.000 1.176 118 A CA 1.945 53.998 52.037 0.027 0.000 0.628 118 A CB -1.476 17.536 19.000 0.019 0.000 0.816 118 A HN 0.324 nan 8.150 nan 0.000 0.444 119 S N 0.004 115.726 115.700 0.037 0.000 2.387 119 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 119 S C 1.998 176.654 174.600 0.094 0.000 1.026 119 S CA 1.023 59.249 58.200 0.043 0.000 0.972 119 S CB -0.431 62.776 63.200 0.013 0.000 0.814 119 S HN 0.598 nan 8.310 nan 0.000 0.477 120 R N 1.509 122.068 120.500 0.098 0.000 2.075 120 R HA 0.121 4.461 4.340 -0.000 0.000 0.232 120 R C 2.815 179.186 176.300 0.119 0.000 1.126 120 R CA 1.227 57.418 56.100 0.151 0.000 0.963 120 R CB -0.832 29.537 30.300 0.115 0.000 0.858 120 R HN 0.557 nan 8.270 nan 0.000 0.435 121 A N 1.721 124.580 122.820 0.065 0.000 1.883 121 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 121 A C 2.105 179.705 177.584 0.026 0.000 1.186 121 A CA 1.659 53.715 52.037 0.031 0.000 0.624 121 A CB -0.398 18.615 19.000 0.021 0.000 0.822 121 A HN 0.243 nan 8.150 nan 0.000 0.444 122 K N -1.691 118.739 120.400 0.050 0.000 2.057 122 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 122 K C 1.800 178.444 176.600 0.073 0.000 1.049 122 K CA 1.627 57.943 56.287 0.048 0.000 0.931 122 K CB -0.321 32.210 32.500 0.052 0.000 0.714 122 K HN 0.399 nan 8.250 nan 0.000 0.440 123 F N 1.309 121.243 119.950 -0.027 0.000 2.113 123 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 123 F C 1.981 177.773 175.800 -0.013 0.000 1.103 123 F CA 1.297 59.275 58.000 -0.036 0.000 1.248 123 F CB -0.823 38.145 39.000 -0.054 0.000 0.999 123 F HN 0.072 nan 8.300 nan 0.000 0.475 124 A N 0.406 123.030 122.820 -0.326 0.000 1.908 124 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 124 A C 2.175 179.599 177.584 -0.267 0.000 1.181 124 A CA 1.773 53.580 52.037 -0.384 0.000 0.627 124 A CB -0.870 18.037 19.000 -0.155 0.000 0.818 124 A HN 0.539 nan 8.150 nan 0.000 0.445 125 Q N 0.187 119.899 119.800 -0.146 0.000 2.084 125 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 125 Q C 2.561 178.506 176.000 -0.092 0.000 0.978 125 Q CA 1.977 57.725 55.803 -0.091 0.000 0.844 125 Q CB -0.631 28.080 28.738 -0.044 0.000 0.898 125 Q HN 0.863 nan 8.270 nan 0.000 0.426 126 S N -0.511 115.125 115.700 -0.107 0.000 2.402 126 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 126 S C 2.301 176.858 174.600 -0.071 0.000 1.021 126 S CA 1.130 59.295 58.200 -0.058 0.000 0.974 126 S CB -0.597 62.602 63.200 -0.002 0.000 0.800 126 S HN 0.349 nan 8.310 nan 0.000 0.484 127 C N 1.155 120.339 119.300 -0.195 0.000 2.446 127 C HA 0.085 4.545 4.460 -0.000 0.000 0.277 127 C C 2.785 177.815 174.990 0.066 0.000 1.275 127 C CA 0.591 59.578 59.018 -0.050 0.000 1.727 127 C CB -1.312 26.274 27.740 -0.257 0.000 2.010 127 C HN 0.543 nan 8.230 nan 0.000 0.486 128 V N 0.938 120.829 119.914 -0.038 0.000 2.515 128 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 128 V C 2.584 178.667 176.094 -0.019 0.000 1.058 128 V CA 1.925 64.205 62.300 -0.034 0.000 1.064 128 V CB -0.791 30.985 31.823 -0.078 0.000 0.675 128 V HN 0.511 nan 8.190 nan 0.000 0.461 129 R N 0.075 120.568 120.500 -0.011 0.000 2.066 129 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 129 R C 2.291 178.620 176.300 0.048 0.000 1.131 129 R CA 1.581 57.684 56.100 0.004 0.000 0.955 129 R CB -0.154 30.151 30.300 0.008 0.000 0.851 129 R HN 0.333 nan 8.270 nan 0.000 0.432 130 I N 0.967 121.575 120.570 0.064 0.000 2.226 130 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 130 I C 2.528 178.707 176.117 0.103 0.000 1.100 130 I CA 1.372 62.734 61.300 0.102 0.000 1.374 130 I CB -0.834 37.074 38.000 -0.154 0.000 1.057 130 I HN 0.437 nan 8.210 nan 0.000 0.413 131 M N 0.585 120.229 119.600 0.073 0.000 2.065 131 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 131 M C 2.266 178.642 176.300 0.127 0.000 1.069 131 M CA 1.921 57.367 55.300 0.242 0.000 1.110 131 M CB -0.144 32.610 32.600 0.257 0.000 1.328 131 M HN 0.010 nan 8.290 nan 0.000 0.405 132 K N 0.200 120.607 120.400 0.011 0.000 2.057 132 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 132 K C 1.693 178.258 176.600 -0.059 0.000 1.050 132 K CA 1.645 57.909 56.287 -0.038 0.000 0.935 132 K CB -0.933 31.529 32.500 -0.063 0.000 0.715 132 K HN 0.445 nan 8.250 nan 0.000 0.439 133 D N -0.228 120.132 120.400 -0.066 0.000 2.144 133 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 133 D C 1.392 177.439 176.300 -0.423 0.000 0.984 133 D CA 1.176 55.035 54.000 -0.234 0.000 0.834 133 D CB 0.048 40.697 40.800 -0.251 0.000 0.955 133 D HN 0.214 nan 8.370 nan 0.000 0.465 134 Y N -1.095 119.114 120.300 -0.153 0.000 2.482 134 Y HA 0.317 4.867 4.550 -0.000 0.000 0.270 134 Y C 1.832 177.436 175.900 -0.493 0.000 1.152 134 Y CA 0.466 58.373 58.100 -0.322 0.000 1.292 134 Y CB 0.702 38.960 38.460 -0.336 0.000 1.070 134 Y HN 0.085 nan 8.280 nan 0.000 0.528 135 G N -0.567 108.097 108.800 -0.227 0.000 2.131 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 135 G C -0.103 174.712 174.900 -0.141 0.000 0.990 135 G CA -0.515 44.475 45.100 -0.183 0.000 0.671 135 G HN 0.120 nan 8.290 nan 0.000 0.521 136 F N 0.676 120.693 119.950 0.111 0.000 2.403 136 F HA 0.442 4.969 4.527 -0.000 0.000 0.320 136 F C 1.376 177.308 175.800 0.221 0.000 1.176 136 F CA -0.286 57.824 58.000 0.183 0.000 1.206 136 F CB 0.603 39.795 39.000 0.320 0.000 1.235 136 F HN -0.033 nan 8.300 nan 0.000 0.565 137 D N 0.109 120.800 120.400 0.485 0.000 2.369 137 D HA 0.286 4.926 4.640 -0.000 0.000 0.211 137 D C 0.690 177.251 176.300 0.436 0.000 1.077 137 D CA 0.464 54.727 54.000 0.438 0.000 0.842 137 D CB 0.768 41.731 40.800 0.272 0.000 0.947 137 D HN 0.619 nan 8.370 nan 0.000 0.509 138 G N -0.433 108.570 108.800 0.338 0.000 2.349 138 G HA2 0.370 4.330 3.960 -0.000 0.000 0.294 138 G HA3 0.370 4.330 3.960 -0.000 0.000 0.294 138 G C -1.839 173.047 174.900 -0.023 0.000 1.380 138 G CA -0.568 44.646 45.100 0.190 0.000 0.811 138 G HN -0.074 nan 8.290 nan 0.000 0.519 139 V N 0.535 120.344 119.914 -0.176 0.000 2.495 139 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 139 V C -0.969 174.917 176.094 -0.347 0.000 1.031 139 V CA -0.443 61.538 62.300 -0.531 0.000 0.871 139 V CB 1.759 33.366 31.823 -0.359 0.000 0.988 139 V HN 0.900 nan 8.190 nan 0.000 0.432 140 D N 3.749 123.895 120.400 -0.423 0.000 2.649 140 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 140 D C -0.993 175.280 176.300 -0.045 0.000 1.112 140 D CA -0.292 53.620 54.000 -0.146 0.000 0.850 140 D CB 1.496 42.235 40.800 -0.101 0.000 1.399 140 D HN 0.449 nan 8.370 nan 0.000 0.503 141 I N 2.788 123.415 120.570 0.095 0.000 2.406 141 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 141 I C -0.711 175.572 176.117 0.276 0.000 0.999 141 I CA -0.767 60.670 61.300 0.230 0.000 1.124 141 I CB 1.893 40.090 38.000 0.329 0.000 1.289 141 I HN 0.303 nan 8.210 nan 0.000 0.441 142 D N 5.932 126.495 120.400 0.273 0.000 2.634 142 D HA 0.088 4.728 4.640 -0.000 0.000 0.318 142 D C -0.828 175.490 176.300 0.030 0.000 1.226 142 D CA -0.220 53.882 54.000 0.169 0.000 0.899 142 D CB 0.452 41.387 40.800 0.224 0.000 1.025 142 D HN 0.326 nan 8.370 nan 0.000 0.501 143 W N 2.038 123.228 121.300 -0.184 0.000 2.345 143 W HA 0.265 4.925 4.660 -0.000 0.000 0.308 143 W C -0.334 175.785 176.519 -0.667 0.000 1.273 143 W CA -0.811 56.272 57.345 -0.437 0.000 1.243 143 W CB 0.377 29.657 29.460 -0.300 0.000 1.260 143 W HN 0.081 nan 8.180 nan 0.000 0.509 144 E N 6.630 126.548 120.200 -0.470 0.000 2.546 144 E HA 0.235 4.585 4.350 -0.000 0.000 0.227 144 E C -1.489 174.687 176.600 -0.707 0.000 1.009 144 E CA -0.254 55.328 56.400 -1.364 0.000 0.813 144 E CB 0.675 29.678 29.700 -1.161 0.000 1.269 144 E HN 0.310 nan 8.360 nan 0.000 0.432 145 Y N 0.396 120.541 120.300 -0.259 0.000 2.609 145 Y HA 0.301 4.850 4.550 -0.000 0.000 0.336 145 Y C -2.371 173.001 175.900 -0.880 0.000 1.129 145 Y CA -2.678 55.100 58.100 -0.536 0.000 1.040 145 Y CB 1.557 39.871 38.460 -0.243 0.000 1.310 145 Y HN 0.232 nan 8.280 nan 0.000 0.460 146 P HA 0.049 nan 4.420 nan 0.000 0.268 146 P C -1.184 175.845 177.300 -0.451 0.000 1.205 146 P CA 0.046 62.267 63.100 -1.465 0.000 0.771 146 P CB 0.998 31.532 31.700 -1.943 0.000 0.858 147 Q N 0.904 120.578 119.800 -0.211 0.000 2.205 147 Q HA 0.427 4.767 4.340 -0.000 0.000 0.249 147 Q C 1.600 177.583 176.000 -0.029 0.000 0.948 147 Q CA -0.732 55.049 55.803 -0.037 0.000 0.895 147 Q CB 1.178 29.942 28.738 0.044 0.000 1.249 147 Q HN 0.439 nan 8.270 nan 0.000 0.458 148 A N 1.438 124.259 122.820 0.001 0.000 1.923 148 A HA -0.339 3.981 4.320 -0.000 0.000 0.222 148 A C 1.975 179.570 177.584 0.019 0.000 1.258 148 A CA 2.702 54.744 52.037 0.009 0.000 0.670 148 A CB -1.257 17.745 19.000 0.003 0.000 0.834 148 A HN 0.855 nan 8.150 nan 0.000 0.470 149 A N -1.138 121.698 122.820 0.026 0.000 2.121 149 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 149 A C 1.734 179.349 177.584 0.051 0.000 1.154 149 A CA 1.533 53.593 52.037 0.039 0.000 0.679 149 A CB -0.378 18.648 19.000 0.042 0.000 0.795 149 A HN 0.698 nan 8.150 nan 0.000 0.458 150 E N -0.803 119.423 120.200 0.042 0.000 2.452 150 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 150 E C 1.543 178.174 176.600 0.052 0.000 1.022 150 E CA 0.253 56.694 56.400 0.068 0.000 0.890 150 E CB 0.197 29.947 29.700 0.083 0.000 0.918 150 E HN 0.350 nan 8.360 nan 0.000 0.496 151 V N 1.903 121.831 119.914 0.023 0.000 2.343 151 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 151 V C 1.581 177.762 176.094 0.146 0.000 1.051 151 V CA 1.963 64.311 62.300 0.080 0.000 1.036 151 V CB -0.329 31.540 31.823 0.076 0.000 0.654 151 V HN 0.239 nan 8.190 nan 0.000 0.451 152 D N 0.631 121.093 120.400 0.103 0.000 2.144 152 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 152 D C 2.189 178.555 176.300 0.110 0.000 0.984 152 D CA 1.591 55.646 54.000 0.092 0.000 0.834 152 D CB -0.508 40.332 40.800 0.067 0.000 0.955 152 D HN 0.485 nan 8.370 nan 0.000 0.465 153 G N 0.026 108.909 108.800 0.139 0.000 2.402 153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 153 G C 1.470 176.505 174.900 0.226 0.000 1.162 153 G CA 0.222 45.417 45.100 0.159 0.000 0.777 153 G HN 0.223 nan 8.290 nan 0.000 0.539 154 F N 1.573 121.580 119.950 0.095 0.000 2.095 154 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 154 F C 2.459 178.302 175.800 0.073 0.000 1.104 154 F CA 1.128 59.194 58.000 0.110 0.000 1.232 154 F CB -0.357 38.629 39.000 -0.024 0.000 0.987 154 F HN 0.102 nan 8.300 nan 0.000 0.475 155 I N 0.272 120.854 120.570 0.019 0.000 2.163 155 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 155 I C 2.656 178.730 176.117 -0.072 0.000 1.085 155 I CA 1.424 62.663 61.300 -0.101 0.000 1.347 155 I CB -0.903 37.098 38.000 0.002 0.000 1.044 155 I HN 0.252 nan 8.210 nan 0.000 0.408 156 A N 0.430 123.254 122.820 0.006 0.000 1.969 156 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 156 A C 2.506 180.102 177.584 0.019 0.000 1.169 156 A CA 1.663 53.710 52.037 0.017 0.000 0.635 156 A CB -0.722 18.305 19.000 0.045 0.000 0.810 156 A HN 0.438 nan 8.150 nan 0.000 0.445 157 A N -0.104 122.744 122.820 0.047 0.000 1.898 157 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 157 A C 2.131 179.718 177.584 0.005 0.000 1.181 157 A CA 1.385 53.480 52.037 0.096 0.000 0.620 157 A CB -0.579 18.567 19.000 0.244 0.000 0.819 157 A HN 0.463 nan 8.150 nan 0.000 0.442 158 L N -0.839 120.316 121.223 -0.114 0.000 2.083 158 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 158 L C 2.864 179.678 176.870 -0.093 0.000 1.083 158 L CA 1.612 56.359 54.840 -0.156 0.000 0.752 158 L CB -0.631 41.249 42.059 -0.298 0.000 0.899 158 L HN 0.480 nan 8.230 nan 0.000 0.433 159 Q N -0.429 119.328 119.800 -0.072 0.000 2.124 159 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 159 Q C 2.118 178.099 176.000 -0.031 0.000 0.977 159 Q CA 1.570 57.347 55.803 -0.045 0.000 0.850 159 Q CB -0.047 28.673 28.738 -0.029 0.000 0.901 159 Q HN 0.331 nan 8.270 nan 0.000 0.429 160 E N 1.090 121.276 120.200 -0.024 0.000 2.047 160 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 160 E C 1.668 178.243 176.600 -0.042 0.000 0.987 160 E CA 1.111 57.498 56.400 -0.021 0.000 0.799 160 E CB -0.182 29.516 29.700 -0.004 0.000 0.752 160 E HN 0.323 nan 8.360 nan 0.000 0.449 161 I N 0.324 120.857 120.570 -0.062 0.000 2.208 161 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 161 I C 2.521 178.606 176.117 -0.053 0.000 1.097 161 I CA 1.294 62.543 61.300 -0.085 0.000 1.363 161 I CB -0.295 37.638 38.000 -0.113 0.000 1.051 161 I HN 0.089 nan 8.210 nan 0.000 0.413 162 R N 1.073 121.547 120.500 -0.043 0.000 2.091 162 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 162 R C 2.124 178.418 176.300 -0.011 0.000 1.136 162 R CA 2.365 58.450 56.100 -0.025 0.000 0.959 162 R CB -1.240 29.041 30.300 -0.031 0.000 0.856 162 R HN 0.220 nan 8.270 nan 0.000 0.437 163 T N 1.363 115.908 114.554 -0.016 0.000 2.684 163 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 163 T C 1.738 176.436 174.700 -0.003 0.000 1.036 163 T CA 1.717 63.812 62.100 -0.007 0.000 1.148 163 T CB -0.214 68.649 68.868 -0.009 0.000 0.863 163 T HN 0.166 nan 8.240 nan 0.000 0.436 164 L N 0.322 121.536 121.223 -0.015 0.000 2.093 164 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 164 L C 2.492 179.362 176.870 -0.001 0.000 1.085 164 L CA 0.992 55.822 54.840 -0.016 0.000 0.755 164 L CB -0.610 41.425 42.059 -0.040 0.000 0.904 164 L HN 0.255 nan 8.230 nan 0.000 0.435 165 L N -0.335 120.891 121.223 0.006 0.000 2.093 165 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 165 L C 2.300 179.245 176.870 0.125 0.000 1.085 165 L CA 0.964 55.837 54.840 0.055 0.000 0.755 165 L CB -0.569 41.529 42.059 0.064 0.000 0.904 165 L HN 0.340 nan 8.230 nan 0.000 0.435 166 N N -0.094 118.651 118.700 0.074 0.000 2.188 166 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 166 N C 1.875 177.426 175.510 0.068 0.000 1.018 166 N CA 1.061 54.152 53.050 0.067 0.000 0.858 166 N CB -0.146 38.360 38.487 0.032 0.000 0.989 166 N HN 0.385 nan 8.380 nan 0.000 0.426 167 Q N 0.019 119.851 119.800 0.053 0.000 2.084 167 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 167 Q C 1.891 177.937 176.000 0.076 0.000 0.978 167 Q CA 1.201 57.032 55.803 0.046 0.000 0.844 167 Q CB -0.080 28.673 28.738 0.026 0.000 0.898 167 Q HN 0.263 nan 8.270 nan 0.000 0.426 168 Q N 0.006 119.868 119.800 0.104 0.000 2.119 168 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 168 Q C 1.848 178.039 176.000 0.318 0.000 0.972 168 Q CA 1.726 57.625 55.803 0.160 0.000 0.847 168 Q CB -0.202 28.567 28.738 0.051 0.000 0.903 168 Q HN 0.265 nan 8.270 nan 0.000 0.433 169 T N 0.700 115.451 114.554 0.327 0.000 2.720 169 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 169 T C 1.435 176.165 174.700 0.050 0.000 1.037 169 T CA 1.283 63.463 62.100 0.133 0.000 1.144 169 T CB -0.109 68.785 68.868 0.044 0.000 0.864 169 T HN 0.212 nan 8.240 nan 0.000 0.444 170 I N 1.366 121.972 120.570 0.059 0.000 2.353 170 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 170 I C 2.568 178.706 176.117 0.035 0.000 1.119 170 I CA 1.298 62.616 61.300 0.029 0.000 1.417 170 I CB -1.806 36.208 38.000 0.024 0.000 1.078 170 I HN 0.230 nan 8.210 nan 0.000 0.421 171 T N 0.833 115.421 114.554 0.057 0.000 2.881 171 T HA -0.122 4.227 4.350 -0.000 0.000 0.270 171 T C 1.130 175.865 174.700 0.058 0.000 1.068 171 T CA 1.263 63.395 62.100 0.052 0.000 1.131 171 T CB -0.126 68.775 68.868 0.056 0.000 0.871 171 T HN 0.248 nan 8.240 nan 0.000 0.479 172 D N -0.020 120.433 120.400 0.087 0.000 2.369 172 D HA 0.264 4.904 4.640 -0.000 0.000 0.211 172 D C 1.391 177.699 176.300 0.013 0.000 1.077 172 D CA 0.243 54.290 54.000 0.079 0.000 0.842 172 D CB -0.080 40.833 40.800 0.188 0.000 0.947 172 D HN 0.384 nan 8.370 nan 0.000 0.509 173 G N 1.864 110.663 108.800 -0.003 0.000 2.273 173 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 173 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 173 G C 0.830 175.691 174.900 -0.065 0.000 1.047 173 G CA -0.165 44.919 45.100 -0.027 0.000 0.869 173 G HN 0.182 nan 8.290 nan 0.000 0.502 174 R N -0.636 119.796 120.500 -0.113 0.000 2.568 174 R HA 0.173 4.513 4.340 -0.000 0.000 0.288 174 R C 2.023 178.227 176.300 -0.160 0.000 1.077 174 R CA 0.157 56.138 56.100 -0.199 0.000 1.102 174 R CB 0.109 30.136 30.300 -0.455 0.000 1.278 174 R HN 0.581 nan 8.270 nan 0.000 0.560 175 Q N 0.327 120.071 119.800 -0.094 0.000 2.152 175 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 175 Q C 1.943 177.904 176.000 -0.065 0.000 0.985 175 Q CA 2.216 57.979 55.803 -0.067 0.000 0.863 175 Q CB -0.158 28.555 28.738 -0.043 0.000 0.904 175 Q HN 0.345 nan 8.270 nan 0.000 0.422 176 A N -0.762 122.018 122.820 -0.067 0.000 2.066 176 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 176 A C 0.757 178.303 177.584 -0.064 0.000 1.157 176 A CA 0.561 52.565 52.037 -0.054 0.000 0.670 176 A CB 0.281 19.253 19.000 -0.047 0.000 0.804 176 A HN 0.279 nan 8.150 nan 0.000 0.453 177 L N -0.070 121.094 121.223 -0.099 0.000 2.420 177 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 177 L C -3.000 173.766 176.870 -0.174 0.000 1.508 177 L CA -1.717 53.060 54.840 -0.106 0.000 0.835 177 L CB 1.506 43.505 42.059 -0.101 0.000 1.018 177 L HN -0.143 nan 8.230 nan 0.000 0.520 178 P HA 0.055 nan 4.420 nan 0.000 0.268 178 P C -0.975 176.253 177.300 -0.121 0.000 1.208 178 P CA 0.248 63.252 63.100 -0.161 0.000 0.777 178 P CB 0.202 31.866 31.700 -0.059 0.000 0.875 179 Y N 0.860 121.180 120.300 0.032 0.000 2.597 179 Y HA 0.110 4.660 4.550 -0.000 0.000 0.336 179 Y C 1.378 177.303 175.900 0.042 0.000 1.216 179 Y CA 0.861 58.990 58.100 0.050 0.000 1.463 179 Y CB 0.068 38.559 38.460 0.051 0.000 1.303 179 Y HN 0.333 nan 8.280 nan 0.000 0.576 180 Q N 1.497 121.437 119.800 0.234 0.000 2.445 180 Q HA 0.694 5.034 4.340 -0.000 0.000 0.281 180 Q C -1.744 174.308 176.000 0.086 0.000 1.101 180 Q CA -1.400 54.487 55.803 0.140 0.000 0.833 180 Q CB 2.832 31.679 28.738 0.181 0.000 1.416 180 Q HN 0.514 nan 8.270 nan 0.000 0.451 181 L N 0.624 121.871 121.223 0.040 0.000 2.438 181 L HA 0.607 4.947 4.340 -0.000 0.000 0.270 181 L C -1.145 175.730 176.870 0.010 0.000 0.972 181 L CA 0.091 54.929 54.840 -0.003 0.000 0.831 181 L CB 2.113 44.156 42.059 -0.026 0.000 1.273 181 L HN 0.824 nan 8.230 nan 0.000 0.405 182 T N 2.665 117.227 114.554 0.014 0.000 2.838 182 T HA 0.853 5.203 4.350 -0.000 0.000 0.292 182 T C -0.326 174.412 174.700 0.063 0.000 1.113 182 T CA -0.584 61.549 62.100 0.055 0.000 1.008 182 T CB 1.632 70.546 68.868 0.076 0.000 1.259 182 T HN 0.865 nan 8.240 nan 0.000 0.520 183 I N -2.171 118.464 120.570 0.108 0.000 3.095 183 I HA 0.878 5.048 4.170 -0.000 0.000 0.310 183 I C -0.834 175.390 176.117 0.180 0.000 1.196 183 I CA -1.922 59.473 61.300 0.159 0.000 0.985 183 I CB 1.920 40.043 38.000 0.205 0.000 1.250 183 I HN 0.920 nan 8.210 nan 0.000 0.446 184 A N 2.640 125.587 122.820 0.213 0.000 2.269 184 A HA 0.777 5.097 4.320 -0.000 0.000 0.302 184 A C 0.174 177.895 177.584 0.228 0.000 1.266 184 A CA -0.078 52.091 52.037 0.220 0.000 0.894 184 A CB 0.118 19.261 19.000 0.237 0.000 1.147 184 A HN 1.080 nan 8.150 nan 0.000 0.537 185 G N 0.851 109.796 108.800 0.241 0.000 2.434 185 G HA2 0.620 4.580 3.960 -0.000 0.000 0.330 185 G HA3 0.620 4.580 3.960 -0.000 0.000 0.330 185 G C 0.240 175.354 174.900 0.356 0.000 1.155 185 G CA -0.055 45.252 45.100 0.346 0.000 0.917 185 G HN 1.356 nan 8.290 nan 0.000 0.493 186 A N -0.522 122.528 122.820 0.384 0.000 2.498 186 A HA 0.518 4.838 4.320 -0.000 0.000 0.239 186 A C 1.294 178.934 177.584 0.092 0.000 1.068 186 A CA 0.531 52.604 52.037 0.059 0.000 0.766 186 A CB 0.458 19.247 19.000 -0.350 0.000 1.003 186 A HN 1.462 nan 8.150 nan 0.000 0.497 187 G N 1.112 109.921 108.800 0.016 0.000 3.453 187 G HA2 0.476 4.436 3.960 -0.000 0.000 0.263 187 G HA3 0.476 4.436 3.960 -0.000 0.000 0.263 187 G C 0.378 175.273 174.900 -0.009 0.000 1.060 187 G CA 0.565 45.663 45.100 -0.003 0.000 0.793 187 G HN 1.249 nan 8.290 nan 0.000 0.532 188 G N -1.308 107.481 108.800 -0.017 0.000 2.638 188 G HA2 0.540 4.499 3.960 -0.000 0.000 0.302 188 G HA3 0.540 4.499 3.960 -0.000 0.000 0.302 188 G C 0.745 175.558 174.900 -0.144 0.000 1.365 188 G CA 0.310 45.382 45.100 -0.046 0.000 0.987 188 G HN 0.306 nan 8.290 nan 0.000 0.495 189 A N 1.361 124.030 122.820 -0.251 0.000 1.986 189 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 189 A C 1.882 179.173 177.584 -0.488 0.000 1.171 189 A CA 1.616 53.381 52.037 -0.454 0.000 0.640 189 A CB -0.577 18.110 19.000 -0.523 0.000 0.811 189 A HN 0.641 nan 8.150 nan 0.000 0.451 190 F N -1.537 118.284 119.950 -0.216 0.000 2.051 190 F HA -0.147 4.379 4.527 -0.000 0.000 0.296 190 F C 2.125 177.698 175.800 -0.378 0.000 1.122 190 F CA 1.453 59.266 58.000 -0.312 0.000 1.201 190 F CB -0.633 38.127 39.000 -0.399 0.000 0.978 190 F HN 0.204 nan 8.300 nan 0.000 0.472 191 F N -0.426 119.449 119.950 -0.124 0.000 2.206 191 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 191 F C 2.144 177.624 175.800 -0.534 0.000 1.090 191 F CA 0.573 58.359 58.000 -0.357 0.000 1.323 191 F CB -1.028 37.578 39.000 -0.657 0.000 1.028 191 F HN -0.102 nan 8.300 nan 0.000 0.492 192 L N 0.434 121.440 121.223 -0.362 0.000 2.079 192 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 192 L C 2.546 179.008 176.870 -0.680 0.000 1.081 192 L CA 2.062 56.523 54.840 -0.632 0.000 0.752 192 L CB -1.188 40.602 42.059 -0.447 0.000 0.896 192 L HN 0.192 nan 8.230 nan 0.000 0.433 193 S N -0.996 114.418 115.700 -0.477 0.000 2.465 193 S HA -0.230 4.240 4.470 -0.000 0.000 0.241 193 S C 2.028 176.461 174.600 -0.278 0.000 1.000 193 S CA 0.980 58.942 58.200 -0.397 0.000 0.964 193 S CB -0.704 62.293 63.200 -0.338 0.000 0.763 193 S HN 0.583 nan 8.310 nan 0.000 0.512 194 R N 0.223 120.568 120.500 -0.259 0.000 2.096 194 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 194 R C 1.551 177.833 176.300 -0.029 0.000 1.127 194 R CA 1.792 57.835 56.100 -0.096 0.000 0.968 194 R CB -0.321 29.997 30.300 0.029 0.000 0.861 194 R HN 0.912 nan 8.270 nan 0.000 0.440 195 Y N -5.283 114.978 120.300 -0.064 0.000 2.672 195 Y HA 0.234 4.784 4.550 -0.000 0.000 0.252 195 Y C 1.312 177.202 175.900 -0.017 0.000 1.132 195 Y CA -1.272 56.801 58.100 -0.046 0.000 1.228 195 Y CB -0.696 37.730 38.460 -0.057 0.000 1.310 195 Y HN -0.138 nan 8.280 nan 0.000 0.549 196 Y N 2.846 122.900 120.300 -0.410 0.000 2.102 196 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 196 Y C 2.728 178.525 175.900 -0.172 0.000 1.178 196 Y CA 2.683 60.575 58.100 -0.348 0.000 1.146 196 Y CB -0.557 37.628 38.460 -0.459 0.000 0.968 196 Y HN 0.360 nan 8.280 nan 0.000 0.504 197 S N -0.621 114.986 115.700 -0.156 0.000 2.420 197 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 197 S C 1.399 175.913 174.600 -0.144 0.000 1.023 197 S CA 1.646 59.720 58.200 -0.210 0.000 0.991 197 S CB -0.443 62.675 63.200 -0.136 0.000 0.792 197 S HN 0.549 nan 8.310 nan 0.000 0.488 198 K N 0.462 120.830 120.400 -0.054 0.000 2.699 198 K HA 0.440 4.760 4.320 -0.000 0.000 0.210 198 K C 0.946 177.565 176.600 0.032 0.000 1.076 198 K CA -0.212 56.078 56.287 0.004 0.000 1.109 198 K CB 0.127 32.658 32.500 0.052 0.000 0.862 198 K HN 0.251 nan 8.250 nan 0.000 0.470 199 L N 0.595 121.800 121.223 -0.031 0.000 2.042 199 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 199 L C 2.339 179.231 176.870 0.037 0.000 1.076 199 L CA 1.620 56.477 54.840 0.028 0.000 0.749 199 L CB -0.354 41.635 42.059 -0.116 0.000 0.893 199 L HN 0.389 nan 8.230 nan 0.000 0.432 200 A N -0.739 122.081 122.820 -0.000 0.000 1.902 200 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 200 A C 2.101 179.698 177.584 0.022 0.000 1.181 200 A CA 1.641 53.689 52.037 0.018 0.000 0.623 200 A CB -0.441 18.568 19.000 0.014 0.000 0.818 200 A HN 0.533 nan 8.150 nan 0.000 0.443 201 Q N -0.810 119.002 119.800 0.020 0.000 2.172 201 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 201 Q C 1.972 177.973 176.000 0.001 0.000 0.964 201 Q CA 1.192 57.003 55.803 0.013 0.000 0.855 201 Q CB -0.219 28.531 28.738 0.020 0.000 0.918 201 Q HN 0.743 nan 8.270 nan 0.000 0.444 202 I N -0.250 120.334 120.570 0.023 0.000 2.286 202 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 202 I C 1.965 178.075 176.117 -0.011 0.000 1.104 202 I CA 0.789 62.088 61.300 -0.002 0.000 1.397 202 I CB 0.042 38.089 38.000 0.078 0.000 1.072 202 I HN 0.014 nan 8.210 nan 0.000 0.417 203 V N 0.780 120.714 119.914 0.034 0.000 2.871 203 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 203 V C 2.601 178.697 176.094 0.003 0.000 1.082 203 V CA 1.285 63.608 62.300 0.038 0.000 1.105 203 V CB -0.637 31.234 31.823 0.080 0.000 0.713 203 V HN 0.429 nan 8.190 nan 0.000 0.473 204 A N 1.605 124.423 122.820 -0.004 0.000 1.892 204 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 204 A C 0.672 178.238 177.584 -0.030 0.000 1.188 204 A CA 2.293 54.322 52.037 -0.014 0.000 0.631 204 A CB -1.764 17.229 19.000 -0.011 0.000 0.822 204 A HN 0.599 nan 8.150 nan 0.000 0.447 205 P HA 0.183 nan 4.420 nan 0.000 0.249 205 P C -0.050 177.219 177.300 -0.053 0.000 1.229 205 P CA 0.334 63.404 63.100 -0.050 0.000 0.788 205 P CB -0.054 31.606 31.700 -0.066 0.000 1.072 206 L N -0.088 121.105 121.223 -0.050 0.000 2.360 206 L HA 0.329 4.669 4.340 -0.000 0.000 0.271 206 L C 1.394 178.206 176.870 -0.096 0.000 1.057 206 L CA -0.655 54.155 54.840 -0.050 0.000 0.803 206 L CB 1.004 43.053 42.059 -0.016 0.000 1.207 206 L HN -0.271 nan 8.230 nan 0.000 0.445 207 D N 0.249 120.567 120.400 -0.137 0.000 2.183 207 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 207 D C -0.594 175.341 176.300 -0.608 0.000 0.962 207 D CA 1.615 55.395 54.000 -0.366 0.000 0.849 207 D CB 0.465 41.071 40.800 -0.323 0.000 0.978 207 D HN 0.289 nan 8.370 nan 0.000 0.488 208 Y N -0.749 119.545 120.300 -0.010 0.000 2.581 208 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 208 Y C -0.737 175.165 175.900 0.004 0.000 1.108 208 Y CA -0.950 57.142 58.100 -0.015 0.000 1.033 208 Y CB 1.957 40.380 38.460 -0.061 0.000 1.318 208 Y HN -0.291 nan 8.280 nan 0.000 0.459 209 I N 3.171 123.861 120.570 0.200 0.000 2.382 209 I HA 0.462 4.632 4.170 -0.000 0.000 0.286 209 I C -1.289 174.897 176.117 0.116 0.000 1.002 209 I CA -0.620 60.769 61.300 0.149 0.000 1.135 209 I CB 0.541 38.632 38.000 0.152 0.000 1.288 209 I HN 0.576 nan 8.210 nan 0.000 0.448 210 N N 8.887 127.656 118.700 0.115 0.000 2.462 210 N HA 0.330 5.070 4.740 -0.000 0.000 0.242 210 N C -0.713 174.857 175.510 0.100 0.000 1.010 210 N CA -0.269 52.837 53.050 0.092 0.000 0.939 210 N CB 1.423 39.973 38.487 0.106 0.000 1.127 210 N HN 0.568 nan 8.380 nan 0.000 0.509 211 L N 1.877 123.125 121.223 0.042 0.000 2.410 211 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 211 L C 1.104 177.965 176.870 -0.015 0.000 1.152 211 L CA 0.085 54.928 54.840 0.004 0.000 0.855 211 L CB 0.368 42.378 42.059 -0.081 0.000 1.129 211 L HN 0.338 nan 8.230 nan 0.000 0.463 212 M N 3.393 122.929 119.600 -0.106 0.000 3.586 212 M HA 0.073 4.552 4.480 -0.000 0.000 0.225 212 M C 0.233 176.183 176.300 -0.584 0.000 1.428 212 M CA -0.169 54.830 55.300 -0.501 0.000 1.613 212 M CB -0.397 31.964 32.600 -0.399 0.000 1.063 212 M HN 0.554 nan 8.290 nan 0.000 0.593 213 T N -0.012 114.355 114.554 -0.311 0.000 4.058 213 T HA 0.330 4.680 4.350 -0.000 0.000 0.252 213 T C -0.529 174.196 174.700 0.043 0.000 1.264 213 T CA -0.283 61.757 62.100 -0.100 0.000 1.094 213 T CB -1.055 67.820 68.868 0.012 0.000 1.316 213 T HN 0.541 nan 8.240 nan 0.000 0.872 214 Y N -2.926 117.431 120.300 0.095 0.000 2.871 214 Y HA 0.540 5.090 4.550 -0.000 0.000 0.331 214 Y C -0.421 175.566 175.900 0.144 0.000 1.378 214 Y CA -1.780 56.379 58.100 0.098 0.000 1.079 214 Y CB -0.080 38.425 38.460 0.075 0.000 1.441 214 Y HN 0.100 nan 8.280 nan 0.000 0.446 215 D N 0.129 120.787 120.400 0.429 0.000 2.837 215 D HA -0.161 4.479 4.640 -0.000 0.000 0.230 215 D C 0.293 176.820 176.300 0.377 0.000 1.152 215 D CA 1.234 55.494 54.000 0.433 0.000 0.736 215 D CB -0.972 40.040 40.800 0.354 0.000 1.084 215 D HN 0.706 nan 8.370 nan 0.000 0.429 216 L N -1.560 119.815 121.223 0.254 0.000 2.591 216 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 216 L C 1.089 178.065 176.870 0.176 0.000 1.133 216 L CA 0.533 55.470 54.840 0.163 0.000 0.880 216 L CB 0.041 42.137 42.059 0.061 0.000 1.033 216 L HN 0.193 nan 8.230 nan 0.000 0.450 217 A N -0.619 122.340 122.820 0.231 0.000 2.539 217 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 217 A C -0.401 177.116 177.584 -0.113 0.000 1.073 217 A CA -0.002 52.116 52.037 0.135 0.000 0.700 217 A CB 1.735 20.853 19.000 0.197 0.000 1.296 217 A HN 0.089 nan 8.150 nan 0.000 0.405 218 G N -0.267 108.169 108.800 -0.607 0.000 2.451 218 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 218 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 218 G C -2.761 171.472 174.900 -1.112 0.000 1.427 218 G CA -0.103 44.102 45.100 -1.492 0.000 0.792 218 G HN 0.416 nan 8.290 nan 0.000 0.498 219 P HA -0.015 nan 4.420 nan 0.000 0.230 219 P C 1.096 178.428 177.300 0.054 0.000 1.158 219 P CA 0.996 63.931 63.100 -0.275 0.000 0.769 219 P CB -0.058 31.539 31.700 -0.171 0.000 0.807 220 W N -0.212 121.194 121.300 0.176 0.000 2.937 220 W HA 0.273 4.933 4.660 -0.000 0.000 0.245 220 W C 0.209 176.830 176.519 0.169 0.000 1.306 220 W CA -0.203 57.225 57.345 0.139 0.000 1.470 220 W CB -0.840 28.658 29.460 0.063 0.000 1.132 220 W HN -0.236 nan 8.180 nan 0.000 0.675 221 E N 0.798 120.989 120.200 -0.015 0.000 2.202 221 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 221 E C 1.300 178.044 176.600 0.241 0.000 0.951 221 E CA 0.207 56.693 56.400 0.144 0.000 0.813 221 E CB 1.564 31.335 29.700 0.119 0.000 1.151 221 E HN 0.075 nan 8.360 nan 0.000 0.398 222 K N 1.473 121.949 120.400 0.127 0.000 2.097 222 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 222 K C 1.203 177.834 176.600 0.052 0.000 1.050 222 K CA 1.729 58.032 56.287 0.027 0.000 0.938 222 K CB -0.715 31.766 32.500 -0.031 0.000 0.718 222 K HN 0.372 nan 8.250 nan 0.000 0.442 223 V N -0.390 119.553 119.914 0.049 0.000 2.581 223 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 223 V C 0.171 176.185 176.094 -0.132 0.000 1.041 223 V CA -0.411 61.879 62.300 -0.017 0.000 0.907 223 V CB 0.940 32.720 31.823 -0.072 0.000 0.994 223 V HN 0.486 nan 8.190 nan 0.000 0.442 224 T N 1.699 116.006 114.554 -0.412 0.000 2.900 224 T HA 0.447 4.797 4.350 -0.000 0.000 0.307 224 T C -0.128 174.198 174.700 -0.623 0.000 1.065 224 T CA 0.052 61.564 62.100 -0.980 0.000 1.105 224 T CB 0.744 68.728 68.868 -1.472 0.000 0.979 224 T HN 1.226 nan 8.240 nan 0.000 0.544 225 N N -0.905 117.515 118.700 -0.467 0.000 3.116 225 N HA 0.186 4.926 4.740 -0.000 0.000 0.244 225 N C -1.764 173.715 175.510 -0.053 0.000 1.485 225 N CA -0.732 52.215 53.050 -0.172 0.000 0.884 225 N CB 1.031 39.582 38.487 0.106 0.000 1.415 225 N HN 0.712 nan 8.380 nan 0.000 0.524 226 H N 1.188 120.356 119.070 0.163 0.000 2.683 226 H HA 0.094 4.649 4.556 -0.000 0.000 0.339 226 H C 0.337 175.746 175.328 0.134 0.000 1.081 226 H CA 0.330 56.460 56.048 0.138 0.000 1.432 226 H CB 1.248 31.036 29.762 0.044 0.000 1.462 226 H HN 0.570 nan 8.280 nan 0.000 0.557 227 Q N 1.851 121.784 119.800 0.222 0.000 2.425 227 Q HA 0.244 4.584 4.340 -0.000 0.000 0.204 227 Q C 0.295 176.403 176.000 0.180 0.000 0.933 227 Q CA 0.651 56.576 55.803 0.203 0.000 0.939 227 Q CB 0.802 29.666 28.738 0.209 0.000 1.044 227 Q HN 0.492 nan 8.270 nan 0.000 0.513 228 A N 0.472 123.380 122.820 0.147 0.000 3.339 228 A HA 0.669 4.989 4.320 -0.000 0.000 0.219 228 A C -0.171 177.430 177.584 0.027 0.000 0.974 228 A CA -0.266 51.837 52.037 0.110 0.000 1.050 228 A CB 0.122 19.216 19.000 0.157 0.000 1.271 228 A HN 0.360 nan 8.150 nan 0.000 0.565 229 A N 0.141 122.972 122.820 0.018 0.000 2.520 229 A HA 0.427 4.747 4.320 -0.000 0.000 0.245 229 A C 1.172 178.661 177.584 -0.158 0.000 1.072 229 A CA 0.130 52.117 52.037 -0.084 0.000 0.761 229 A CB 0.098 19.082 19.000 -0.026 0.000 1.004 229 A HN 1.337 nan 8.150 nan 0.000 0.499 230 L N 3.022 124.079 121.223 -0.276 0.000 2.023 230 L HA 0.241 4.581 4.340 -0.000 0.000 0.205 230 L C 0.161 176.615 176.870 -0.693 0.000 1.073 230 L CA 1.786 56.295 54.840 -0.551 0.000 0.745 230 L CB -0.558 41.107 42.059 -0.657 0.000 0.900 230 L HN 0.612 nan 8.230 nan 0.000 0.435 231 F N -1.278 118.622 119.950 -0.083 0.000 2.639 231 F HA 0.651 5.178 4.527 -0.000 0.000 0.339 231 F C 0.938 176.720 175.800 -0.031 0.000 1.071 231 F CA -0.840 57.142 58.000 -0.029 0.000 0.994 231 F CB 0.381 39.376 39.000 -0.009 0.000 1.341 231 F HN -0.113 nan 8.300 nan 0.000 0.498 232 G N -0.307 108.632 108.800 0.230 0.000 2.448 232 G HA2 0.421 4.381 3.960 -0.000 0.000 0.285 232 G HA3 0.421 4.381 3.960 -0.000 0.000 0.285 232 G C -1.749 173.184 174.900 0.056 0.000 1.176 232 G CA -0.199 44.967 45.100 0.109 0.000 0.852 232 G HN 0.505 nan 8.290 nan 0.000 0.530 233 D N 0.606 121.010 120.400 0.006 0.000 2.471 233 D HA 0.448 5.088 4.640 -0.000 0.000 0.245 233 D C 1.104 177.343 176.300 -0.102 0.000 1.116 233 D CA -0.212 53.772 54.000 -0.027 0.000 0.853 233 D CB 1.555 42.367 40.800 0.020 0.000 1.123 233 D HN 0.315 nan 8.370 nan 0.000 0.540 234 A N 3.459 126.232 122.820 -0.078 0.000 2.076 234 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 234 A C 1.892 179.374 177.584 -0.170 0.000 1.160 234 A CA 1.828 53.805 52.037 -0.100 0.000 0.653 234 A CB -0.333 18.631 19.000 -0.060 0.000 0.801 234 A HN 0.615 nan 8.150 nan 0.000 0.455 235 A N -0.620 122.075 122.820 -0.209 0.000 2.169 235 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 235 A C 1.445 178.616 177.584 -0.688 0.000 1.153 235 A CA 0.861 52.728 52.037 -0.284 0.000 0.756 235 A CB -0.677 18.252 19.000 -0.119 0.000 0.813 235 A HN 0.681 nan 8.150 nan 0.000 0.471 236 G N 0.163 108.422 108.800 -0.903 0.000 2.547 236 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 236 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 236 G C -2.389 172.157 174.900 -0.589 0.000 1.211 236 G CA -1.318 42.982 45.100 -1.333 0.000 0.950 236 G HN 0.182 nan 8.290 nan 0.000 0.504 237 P HA 0.211 nan 4.420 nan 0.000 0.270 237 P C -0.144 176.974 177.300 -0.304 0.000 1.223 237 P CA 0.096 62.993 63.100 -0.338 0.000 0.785 237 P CB 0.988 32.503 31.700 -0.307 0.000 0.923 238 T N -1.656 112.654 114.554 -0.407 0.000 2.916 238 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 238 T C -0.744 173.667 174.700 -0.482 0.000 1.064 238 T CA -0.554 61.389 62.100 -0.262 0.000 1.011 238 T CB 1.006 69.798 68.868 -0.126 0.000 1.152 238 T HN 0.182 nan 8.240 nan 0.000 0.510 239 F N -0.400 119.476 119.950 -0.123 0.000 2.620 239 F HA 0.526 5.053 4.527 -0.000 0.000 0.320 239 F C -0.379 175.563 175.800 0.236 0.000 1.069 239 F CA -1.580 56.467 58.000 0.078 0.000 0.953 239 F CB 1.294 40.345 39.000 0.085 0.000 1.322 239 F HN 0.746 nan 8.300 nan 0.000 0.479 240 Y N 2.240 122.823 120.300 0.471 0.000 2.620 240 Y HA 0.079 4.629 4.550 -0.000 0.000 0.330 240 Y C 0.492 176.568 175.900 0.292 0.000 1.186 240 Y CA -0.086 58.223 58.100 0.348 0.000 1.467 240 Y CB 0.252 38.929 38.460 0.361 0.000 1.262 240 Y HN 0.463 nan 8.280 nan 0.000 0.550 241 N N 5.418 124.040 118.700 -0.130 0.000 2.555 241 N HA 0.116 4.856 4.740 -0.000 0.000 0.244 241 N C 0.560 175.858 175.510 -0.352 0.000 1.114 241 N CA 0.585 53.482 53.050 -0.256 0.000 0.963 241 N CB 0.701 38.934 38.487 -0.424 0.000 1.276 241 N HN 0.904 nan 8.380 nan 0.000 0.510 242 A N 4.183 126.876 122.820 -0.212 0.000 2.032 242 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 242 A C 2.093 179.434 177.584 -0.405 0.000 1.165 242 A CA 0.967 52.939 52.037 -0.109 0.000 0.645 242 A CB -0.360 18.540 19.000 -0.167 0.000 0.807 242 A HN 0.734 nan 8.150 nan 0.000 0.453 243 L N -0.271 120.492 121.223 -0.765 0.000 2.187 243 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 243 L C 2.667 178.747 176.870 -1.317 0.000 1.100 243 L CA 1.576 55.665 54.840 -1.251 0.000 0.765 243 L CB -0.632 40.286 42.059 -1.900 0.000 0.904 243 L HN 0.620 nan 8.230 nan 0.000 0.437 244 R N -0.087 119.898 120.500 -0.858 0.000 2.285 244 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 244 R C 0.934 177.100 176.300 -0.224 0.000 1.068 244 R CA 0.926 56.796 56.100 -0.383 0.000 1.004 244 R CB -0.164 30.038 30.300 -0.163 0.000 0.873 244 R HN 0.319 nan 8.270 nan 0.000 0.467 245 E N 0.733 120.794 120.200 -0.232 0.000 2.501 245 E HA 0.240 4.590 4.350 -0.000 0.000 0.201 245 E C 0.119 176.619 176.600 -0.167 0.000 1.016 245 E CA 0.151 56.483 56.400 -0.112 0.000 0.920 245 E CB 1.113 30.807 29.700 -0.010 0.000 1.023 245 E HN 0.413 nan 8.360 nan 0.000 0.474 246 A N 1.723 124.370 122.820 -0.289 0.000 2.406 246 A HA 0.092 4.412 4.320 -0.000 0.000 0.243 246 A C 0.640 178.109 177.584 -0.192 0.000 1.082 246 A CA -0.277 51.609 52.037 -0.252 0.000 0.786 246 A CB 0.050 18.867 19.000 -0.305 0.000 1.029 246 A HN 0.042 nan 8.150 nan 0.000 0.495 247 N N 0.930 119.545 118.700 -0.143 0.000 3.243 247 N HA 0.189 4.929 4.740 -0.000 0.000 0.310 247 N C 0.402 175.827 175.510 -0.143 0.000 1.313 247 N CA 0.171 53.158 53.050 -0.105 0.000 1.204 247 N CB -0.702 37.750 38.487 -0.058 0.000 1.483 247 N HN 0.593 nan 8.380 nan 0.000 0.553 248 L N -0.324 120.751 121.223 -0.247 0.000 2.249 248 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 248 L C 1.626 178.389 176.870 -0.177 0.000 1.090 248 L CA 0.541 55.124 54.840 -0.428 0.000 0.802 248 L CB -0.226 41.179 42.059 -1.089 0.000 0.947 248 L HN 0.486 nan 8.230 nan 0.000 0.453 249 G N -1.280 107.501 108.800 -0.031 0.000 2.143 249 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.248 249 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.248 249 G C -0.210 174.881 174.900 0.318 0.000 0.991 249 G CA -0.293 44.885 45.100 0.130 0.000 0.689 249 G HN 0.094 nan 8.290 nan 0.000 0.522 250 W N 1.090 122.442 121.300 0.087 0.000 2.213 250 W HA 0.714 5.374 4.660 -0.000 0.000 0.356 250 W C 1.191 177.770 176.519 0.101 0.000 1.273 250 W CA -0.774 56.622 57.345 0.085 0.000 1.391 250 W CB 0.492 30.003 29.460 0.086 0.000 1.187 250 W HN 0.536 nan 8.180 nan 0.000 0.649 251 S N -0.044 115.858 115.700 0.336 0.000 2.645 251 S HA 0.065 4.535 4.470 -0.000 0.000 0.266 251 S C 0.580 175.363 174.600 0.304 0.000 1.258 251 S CA -0.447 57.922 58.200 0.281 0.000 0.990 251 S CB 0.783 64.121 63.200 0.229 0.000 0.967 251 S HN 0.581 nan 8.310 nan 0.000 0.556 252 W N 1.118 122.505 121.300 0.145 0.000 2.338 252 W HA -0.071 4.589 4.660 -0.000 0.000 0.304 252 W C 2.179 178.762 176.519 0.107 0.000 1.212 252 W CA 1.779 59.199 57.345 0.124 0.000 1.264 252 W CB -0.166 29.352 29.460 0.098 0.000 1.142 252 W HN 0.787 nan 8.180 nan 0.000 0.512 253 E N 0.416 120.874 120.200 0.430 0.000 2.077 253 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 253 E C 1.860 178.461 176.600 0.001 0.000 0.989 253 E CA 1.917 58.461 56.400 0.238 0.000 0.800 253 E CB -0.567 29.274 29.700 0.236 0.000 0.746 253 E HN 0.564 nan 8.360 nan 0.000 0.452 254 E N 0.541 120.758 120.200 0.028 0.000 2.051 254 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 254 E C 2.388 178.993 176.600 0.009 0.000 0.991 254 E CA 0.716 57.080 56.400 -0.060 0.000 0.799 254 E CB -0.142 29.503 29.700 -0.091 0.000 0.748 254 E HN 0.175 nan 8.360 nan 0.000 0.449 255 L N 0.705 122.008 121.223 0.133 0.000 2.046 255 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 255 L C 2.585 179.378 176.870 -0.128 0.000 1.077 255 L CA 1.305 56.244 54.840 0.164 0.000 0.747 255 L CB -0.674 41.463 42.059 0.130 0.000 0.896 255 L HN 0.178 nan 8.230 nan 0.000 0.432 256 T N -0.265 114.051 114.554 -0.397 0.000 2.777 256 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 256 T C 1.859 176.359 174.700 -0.333 0.000 1.040 256 T CA 1.633 63.426 62.100 -0.511 0.000 1.141 256 T CB -0.255 68.026 68.868 -0.979 0.000 0.868 256 T HN 0.448 nan 8.240 nan 0.000 0.444 257 R N 1.514 121.845 120.500 -0.282 0.000 2.148 257 R HA 0.261 4.601 4.340 -0.000 0.000 0.223 257 R C 2.368 178.476 176.300 -0.320 0.000 1.088 257 R CA 1.182 57.135 56.100 -0.245 0.000 0.985 257 R CB -0.369 29.817 30.300 -0.189 0.000 0.880 257 R HN 0.323 nan 8.270 nan 0.000 0.451 258 A N 0.690 123.233 122.820 -0.462 0.000 1.984 258 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 258 A C 0.130 177.244 177.584 -0.782 0.000 1.173 258 A CA 0.179 51.794 52.037 -0.704 0.000 0.673 258 A CB 0.154 18.542 19.000 -1.020 0.000 0.830 258 A HN 0.306 nan 8.150 nan 0.000 0.453 259 F N 1.103 120.984 119.950 -0.114 0.000 2.531 259 F HA 0.335 4.862 4.527 -0.000 0.000 0.333 259 F C -2.586 173.046 175.800 -0.280 0.000 1.292 259 F CA -3.695 54.184 58.000 -0.202 0.000 1.184 259 F CB 0.487 39.339 39.000 -0.248 0.000 1.426 259 F HN -0.028 nan 8.300 nan 0.000 0.559 260 P HA 0.087 nan 4.420 nan 0.000 0.266 260 P C -0.171 177.080 177.300 -0.081 0.000 1.195 260 P CA 0.259 63.262 63.100 -0.162 0.000 0.768 260 P CB 1.807 33.385 31.700 -0.204 0.000 0.838 261 S N 2.223 117.887 115.700 -0.061 0.000 2.572 261 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 261 S C -2.566 172.032 174.600 -0.003 0.000 1.150 261 S CA -1.163 57.022 58.200 -0.025 0.000 0.944 261 S CB 0.727 63.792 63.200 -0.224 0.000 1.071 261 S HN 0.326 nan 8.310 nan 0.000 0.479 262 P HA 0.542 nan 4.420 nan 0.000 0.274 262 P C -0.942 176.516 177.300 0.263 0.000 1.256 262 P CA -0.294 62.896 63.100 0.150 0.000 0.795 262 P CB 0.271 32.018 31.700 0.078 0.000 1.038 263 F N -2.641 117.352 119.950 0.072 0.000 2.692 263 F HA 0.595 5.122 4.527 -0.000 0.000 0.320 263 F C -1.000 174.907 175.800 0.178 0.000 1.123 263 F CA -1.350 56.715 58.000 0.108 0.000 0.961 263 F CB 0.555 39.649 39.000 0.157 0.000 1.383 263 F HN 0.108 nan 8.300 nan 0.000 0.483 264 S N 1.994 117.666 115.700 -0.047 0.000 2.452 264 S HA 0.435 4.905 4.470 -0.000 0.000 0.284 264 S C -0.628 173.794 174.600 -0.297 0.000 1.171 264 S CA -0.418 57.705 58.200 -0.129 0.000 1.064 264 S CB 0.840 64.067 63.200 0.045 0.000 0.967 264 S HN 0.652 nan 8.310 nan 0.000 0.484 265 L N 5.927 126.903 121.223 -0.412 0.000 2.454 265 L HA 0.322 4.662 4.340 -0.000 0.000 0.284 265 L C 0.493 177.304 176.870 -0.097 0.000 1.139 265 L CA 0.607 55.224 54.840 -0.372 0.000 0.911 265 L CB -0.816 40.915 42.059 -0.547 0.000 1.262 265 L HN 0.821 nan 8.230 nan 0.000 0.453 266 T N -0.014 114.537 114.554 -0.006 0.000 2.864 266 T HA 0.428 4.778 4.350 -0.000 0.000 0.289 266 T C 1.042 175.719 174.700 -0.038 0.000 1.082 266 T CA -0.474 61.619 62.100 -0.011 0.000 1.009 266 T CB 1.003 69.879 68.868 0.012 0.000 1.234 266 T HN -0.034 nan 8.240 nan 0.000 0.526 267 V N 0.740 120.587 119.914 -0.111 0.000 2.358 267 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 267 V C 2.521 178.508 176.094 -0.178 0.000 1.047 267 V CA 2.455 64.672 62.300 -0.139 0.000 1.035 267 V CB -1.048 30.652 31.823 -0.204 0.000 0.658 267 V HN 1.104 nan 8.190 nan 0.000 0.452 268 D N 0.532 120.760 120.400 -0.287 0.000 2.149 268 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 268 D C 2.077 178.430 176.300 0.089 0.000 0.990 268 D CA 1.563 55.482 54.000 -0.134 0.000 0.839 268 D CB -0.131 40.633 40.800 -0.059 0.000 0.948 268 D HN 0.373 nan 8.370 nan 0.000 0.460 269 A N 0.555 123.413 122.820 0.062 0.000 1.877 269 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 269 A C 2.446 179.900 177.584 -0.216 0.000 1.186 269 A CA 2.331 54.306 52.037 -0.103 0.000 0.620 269 A CB -1.272 17.810 19.000 0.136 0.000 0.822 269 A HN 0.366 nan 8.150 nan 0.000 0.443 270 A N -0.670 122.121 122.820 -0.049 0.000 1.877 270 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 270 A C 2.259 179.942 177.584 0.165 0.000 1.186 270 A CA 1.858 53.916 52.037 0.036 0.000 0.620 270 A CB -0.984 18.041 19.000 0.042 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.443 271 V N 0.045 120.032 119.914 0.123 0.000 2.295 271 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 271 V C 2.730 178.964 176.094 0.234 0.000 1.049 271 V CA 2.046 64.462 62.300 0.193 0.000 1.024 271 V CB -0.776 31.229 31.823 0.302 0.000 0.648 271 V HN 0.538 nan 8.190 nan 0.000 0.447 272 Q N -0.194 119.725 119.800 0.199 0.000 2.170 272 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 272 Q C 2.232 178.322 176.000 0.150 0.000 0.976 272 Q CA 1.616 57.538 55.803 0.198 0.000 0.858 272 Q CB -0.425 28.478 28.738 0.275 0.000 0.907 272 Q HN 0.720 nan 8.270 nan 0.000 0.433 273 Q N -0.759 119.047 119.800 0.011 0.000 2.119 273 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 273 Q C 1.803 177.961 176.000 0.263 0.000 0.972 273 Q CA 1.184 57.021 55.803 0.057 0.000 0.847 273 Q CB -0.130 28.484 28.738 -0.207 0.000 0.903 273 Q HN 0.549 nan 8.270 nan 0.000 0.433 274 H N 0.069 119.253 119.070 0.190 0.000 2.357 274 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 274 H C 1.772 177.192 175.328 0.153 0.000 1.082 274 H CA 1.098 57.262 56.048 0.194 0.000 1.342 274 H CB -0.003 29.850 29.762 0.152 0.000 1.389 274 H HN 0.111 nan 8.280 nan 0.000 0.511 275 L N -0.280 121.099 121.223 0.261 0.000 2.362 275 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 275 L C 1.916 178.877 176.870 0.152 0.000 1.134 275 L CA 0.716 55.663 54.840 0.178 0.000 0.807 275 L CB -0.289 41.863 42.059 0.155 0.000 0.927 275 L HN 0.364 nan 8.230 nan 0.000 0.447 276 M N -1.253 118.460 119.600 0.190 0.000 2.394 276 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 276 M C 0.417 176.820 176.300 0.170 0.000 1.073 276 M CA 0.828 56.237 55.300 0.181 0.000 1.111 276 M CB 0.036 32.791 32.600 0.259 0.000 1.401 276 M HN 0.145 nan 8.290 nan 0.000 0.448 277 M N 1.925 121.605 119.600 0.135 0.000 2.180 277 M HA 0.132 4.612 4.480 -0.000 0.000 0.358 277 M C 0.265 176.602 176.300 0.060 0.000 1.233 277 M CA -0.078 55.263 55.300 0.069 0.000 1.114 277 M CB 0.460 32.997 32.600 -0.106 0.000 1.594 277 M HN 0.219 nan 8.290 nan 0.000 0.467 278 E N 0.574 120.810 120.200 0.061 0.000 2.383 278 E HA 0.452 4.802 4.350 -0.000 0.000 0.264 278 E C 0.838 177.463 176.600 0.041 0.000 1.050 278 E CA 0.088 56.516 56.400 0.048 0.000 0.896 278 E CB 0.357 30.083 29.700 0.044 0.000 0.982 278 E HN 0.908 nan 8.360 nan 0.000 0.424 279 G N 1.235 110.058 108.800 0.038 0.000 2.176 279 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 279 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 279 G C 0.015 174.938 174.900 0.038 0.000 0.979 279 G CA 0.084 45.204 45.100 0.033 0.000 0.641 279 G HN 0.462 nan 8.290 nan 0.000 0.530 280 V N 3.410 123.355 119.914 0.052 0.000 2.293 280 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 280 V C -1.426 174.714 176.094 0.076 0.000 1.021 280 V CA -1.358 60.987 62.300 0.075 0.000 0.815 280 V CB 1.468 33.354 31.823 0.105 0.000 1.025 280 V HN 0.287 nan 8.190 nan 0.000 0.448 281 P HA 0.158 nan 4.420 nan 0.000 0.276 281 P C 1.018 178.358 177.300 0.067 0.000 1.230 281 P CA -0.082 63.049 63.100 0.051 0.000 0.776 281 P CB 1.576 33.294 31.700 0.029 0.000 0.888 282 S N 2.935 118.673 115.700 0.064 0.000 2.400 282 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 282 S C 1.874 176.518 174.600 0.074 0.000 1.025 282 S CA 1.068 59.310 58.200 0.071 0.000 0.993 282 S CB -1.209 62.023 63.200 0.053 0.000 0.808 282 S HN 0.514 nan 8.310 nan 0.000 0.478 283 A N 1.507 124.363 122.820 0.060 0.000 2.125 283 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 283 A C 2.128 179.781 177.584 0.114 0.000 1.156 283 A CA 1.120 53.201 52.037 0.073 0.000 0.671 283 A CB -0.385 18.640 19.000 0.041 0.000 0.794 283 A HN 0.626 nan 8.150 nan 0.000 0.459 284 K N -0.720 119.736 120.400 0.094 0.000 2.367 284 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 284 K C -0.303 176.419 176.600 0.204 0.000 1.027 284 K CA -0.021 56.337 56.287 0.120 0.000 1.075 284 K CB 0.280 32.801 32.500 0.034 0.000 0.845 284 K HN 0.449 nan 8.250 nan 0.000 0.529 285 I N 2.131 122.789 120.570 0.147 0.000 2.416 285 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 285 I C -0.299 175.874 176.117 0.093 0.000 1.051 285 I CA -0.471 60.888 61.300 0.097 0.000 1.375 285 I CB 1.199 39.241 38.000 0.070 0.000 1.407 285 I HN -0.278 nan 8.210 nan 0.000 0.516 286 V N 7.576 127.524 119.914 0.057 0.000 2.495 286 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 286 V C 0.091 176.209 176.094 0.040 0.000 1.031 286 V CA -0.692 61.614 62.300 0.010 0.000 0.871 286 V CB 1.939 33.702 31.823 -0.101 0.000 0.988 286 V HN 0.690 nan 8.190 nan 0.000 0.432 287 M N 4.319 123.966 119.600 0.078 0.000 2.105 287 M HA 0.490 4.970 4.480 -0.000 0.000 0.350 287 M C 0.515 176.907 176.300 0.152 0.000 1.308 287 M CA -0.126 55.241 55.300 0.111 0.000 1.108 287 M CB 0.426 33.115 32.600 0.148 0.000 1.622 287 M HN 0.804 nan 8.290 nan 0.000 0.468 288 G N 4.064 112.983 108.800 0.197 0.000 2.420 288 G HA2 0.551 4.511 3.960 -0.000 0.000 0.284 288 G HA3 0.551 4.511 3.960 -0.000 0.000 0.284 288 G C -0.886 174.297 174.900 0.471 0.000 1.177 288 G CA -0.541 44.784 45.100 0.376 0.000 0.841 288 G HN 0.800 nan 8.290 nan 0.000 0.527 289 V N -0.712 119.450 119.914 0.414 0.000 2.925 289 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 289 V C -2.741 173.388 176.094 0.058 0.000 1.104 289 V CA -2.655 59.834 62.300 0.315 0.000 0.954 289 V CB 2.634 34.591 31.823 0.223 0.000 1.022 289 V HN 0.659 nan 8.190 nan 0.000 0.427 290 P HA 0.449 nan 4.420 nan 0.000 0.292 290 P C -0.814 176.626 177.300 0.234 0.000 1.283 290 P CA -0.273 62.611 63.100 -0.359 0.000 0.835 290 P CB 1.497 32.661 31.700 -0.894 0.000 1.017 291 F N 2.302 122.263 119.950 0.018 0.000 2.668 291 F HA 0.231 4.758 4.527 -0.000 0.000 0.297 291 F C 0.430 176.311 175.800 0.135 0.000 1.124 291 F CA -0.529 57.512 58.000 0.069 0.000 1.353 291 F CB -0.659 38.358 39.000 0.029 0.000 0.992 291 F HN 0.252 nan 8.300 nan 0.000 0.524 292 Y N -2.606 117.832 120.300 0.231 0.000 2.615 292 Y HA 0.865 5.415 4.550 -0.000 0.000 0.341 292 Y C -0.140 175.846 175.900 0.143 0.000 1.089 292 Y CA -2.196 55.986 58.100 0.137 0.000 1.049 292 Y CB 0.896 39.423 38.460 0.111 0.000 1.296 292 Y HN -0.119 nan 8.280 nan 0.000 0.470 293 G N 0.960 109.893 108.800 0.222 0.000 2.511 293 G HA2 0.697 4.657 3.960 -0.000 0.000 0.318 293 G HA3 0.697 4.657 3.960 -0.000 0.000 0.318 293 G C -1.555 173.457 174.900 0.187 0.000 1.210 293 G CA -1.564 43.627 45.100 0.152 0.000 0.969 293 G HN 0.662 nan 8.290 nan 0.000 0.484 294 R N -0.181 120.394 120.500 0.126 0.000 2.387 294 R HA 0.626 4.965 4.340 -0.000 0.000 0.314 294 R C -0.410 175.891 176.300 0.002 0.000 0.958 294 R CA -0.465 55.658 56.100 0.037 0.000 0.846 294 R CB 2.041 32.350 30.300 0.015 0.000 1.147 294 R HN 0.613 nan 8.270 nan 0.000 0.447 295 A N 3.438 126.219 122.820 -0.066 0.000 2.337 295 A HA 0.781 5.101 4.320 -0.000 0.000 0.329 295 A C -1.146 176.523 177.584 0.143 0.000 1.146 295 A CA -0.470 51.650 52.037 0.138 0.000 0.800 295 A CB 0.662 19.746 19.000 0.140 0.000 1.220 295 A HN 0.556 nan 8.150 nan 0.000 0.472 296 F N 0.642 120.757 119.950 0.276 0.000 2.563 296 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 296 F C 0.488 176.263 175.800 -0.042 0.000 1.076 296 F CA -0.588 57.473 58.000 0.102 0.000 0.921 296 F CB 2.385 41.360 39.000 -0.042 0.000 1.209 296 F HN 0.720 nan 8.300 nan 0.000 0.462 297 K N -0.467 119.792 120.400 -0.235 0.000 2.313 297 K HA 0.817 5.137 4.320 -0.000 0.000 0.235 297 K C 0.492 177.002 176.600 -0.150 0.000 1.035 297 K CA -0.636 55.379 56.287 -0.453 0.000 0.868 297 K CB 1.779 33.505 32.500 -1.291 0.000 1.232 297 K HN 0.891 nan 8.250 nan 0.000 0.459 298 G N -0.265 108.456 108.800 -0.131 0.000 2.160 298 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 298 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 298 G C 0.074 174.988 174.900 0.023 0.000 1.008 298 G CA 0.296 45.367 45.100 -0.048 0.000 0.724 298 G HN 0.937 nan 8.290 nan 0.000 0.514 299 V N -1.316 118.637 119.914 0.065 0.000 2.904 299 V HA 0.910 5.030 4.120 -0.000 0.000 0.305 299 V C 0.651 176.795 176.094 0.083 0.000 1.067 299 V CA 0.191 62.530 62.300 0.064 0.000 1.044 299 V CB 1.635 33.504 31.823 0.076 0.000 1.050 299 V HN 1.352 nan 8.190 nan 0.000 0.475 300 S N 2.157 117.876 115.700 0.032 0.000 2.747 300 S HA 0.871 5.341 4.470 -0.000 0.000 0.300 300 S C 0.284 174.903 174.600 0.033 0.000 1.121 300 S CA -0.187 58.040 58.200 0.044 0.000 0.995 300 S CB 1.186 64.384 63.200 -0.003 0.000 1.113 300 S HN 1.592 nan 8.310 nan 0.000 0.547 301 G N -1.603 107.226 108.800 0.049 0.000 2.535 301 G HA2 0.562 4.522 3.960 -0.000 0.000 0.303 301 G HA3 0.562 4.522 3.960 -0.000 0.000 0.303 301 G C 0.804 175.655 174.900 -0.083 0.000 1.237 301 G CA -0.380 44.716 45.100 -0.007 0.000 0.986 301 G HN 1.920 nan 8.290 nan 0.000 0.494 302 G N -0.931 107.806 108.800 -0.105 0.000 2.491 302 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.203 302 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.203 302 G C 0.545 175.381 174.900 -0.107 0.000 1.052 302 G CA 0.345 45.396 45.100 -0.082 0.000 0.675 302 G HN 0.753 nan 8.290 nan 0.000 0.504 303 N N 0.918 119.501 118.700 -0.195 0.000 2.517 303 N HA 0.412 5.152 4.740 -0.000 0.000 0.285 303 N C 1.023 176.352 175.510 -0.302 0.000 1.528 303 N CA 0.265 53.197 53.050 -0.198 0.000 0.892 303 N CB 1.377 39.744 38.487 -0.200 0.000 1.356 303 N HN 1.317 nan 8.380 nan 0.000 0.495 304 G N 0.963 109.523 108.800 -0.401 0.000 2.283 304 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 304 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 304 G C 1.029 175.521 174.900 -0.679 0.000 1.029 304 G CA 0.727 45.471 45.100 -0.593 0.000 0.840 304 G HN 0.718 nan 8.290 nan 0.000 0.505 305 G N -2.000 106.339 108.800 -0.769 0.000 2.234 305 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 305 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 305 G C 0.408 174.715 174.900 -0.989 0.000 0.997 305 G CA 0.816 45.661 45.100 -0.425 0.000 0.623 305 G HN 1.213 nan 8.290 nan 0.000 0.514 306 Q N -0.496 118.639 119.800 -1.108 0.000 2.352 306 Q HA 0.468 4.808 4.340 -0.000 0.000 0.260 306 Q C 0.399 175.721 176.000 -1.131 0.000 0.976 306 Q CA -0.328 54.505 55.803 -1.616 0.000 0.881 306 Q CB 0.288 27.959 28.738 -1.778 0.000 1.235 306 Q HN 0.668 nan 8.270 nan 0.000 0.419 307 Y N -1.323 118.579 120.300 -0.663 0.000 3.589 307 Y HA -0.264 4.286 4.550 -0.000 0.000 0.218 307 Y C 0.015 175.711 175.900 -0.340 0.000 1.234 307 Y CA 0.725 58.575 58.100 -0.417 0.000 1.576 307 Y CB -2.309 35.974 38.460 -0.296 0.000 1.487 307 Y HN 0.491 nan 8.280 nan 0.000 0.616 308 S N -0.158 115.358 115.700 -0.306 0.000 2.578 308 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 308 S C 0.418 174.938 174.600 -0.132 0.000 1.091 308 S CA -0.112 57.964 58.200 -0.208 0.000 1.032 308 S CB 1.249 64.305 63.200 -0.239 0.000 1.064 308 S HN 0.525 nan 8.310 nan 0.000 0.508 309 S N 1.841 117.490 115.700 -0.084 0.000 2.596 309 S HA 0.531 5.001 4.470 -0.000 0.000 0.260 309 S C -0.236 174.359 174.600 -0.009 0.000 1.336 309 S CA -0.100 58.054 58.200 -0.076 0.000 0.993 309 S CB -0.015 63.128 63.200 -0.095 0.000 0.923 309 S HN 1.099 nan 8.310 nan 0.000 0.567 310 H N -2.740 116.300 119.070 -0.050 0.000 2.948 310 H HA 0.666 5.222 4.556 -0.000 0.000 0.315 310 H C -0.692 174.632 175.328 -0.006 0.000 1.360 310 H CA -0.493 55.544 56.048 -0.018 0.000 1.125 310 H CB 0.834 30.631 29.762 0.059 0.000 1.844 310 H HN 0.557 nan 8.280 nan 0.000 0.529 311 S N -0.400 115.356 115.700 0.093 0.000 2.661 311 S HA 0.267 4.737 4.470 -0.000 0.000 0.245 311 S C -0.635 174.026 174.600 0.101 0.000 1.117 311 S CA -0.456 57.750 58.200 0.010 0.000 1.091 311 S CB -0.635 62.532 63.200 -0.055 0.000 0.887 311 S HN 0.641 nan 8.310 nan 0.000 0.491 312 T N 4.696 119.487 114.554 0.396 0.000 2.771 312 T HA 0.443 4.793 4.350 -0.000 0.000 0.291 312 T C -2.741 172.147 174.700 0.314 0.000 0.954 312 T CA -1.203 61.086 62.100 0.315 0.000 1.045 312 T CB 0.922 69.937 68.868 0.246 0.000 0.917 312 T HN 0.177 nan 8.240 nan 0.000 0.484 313 P HA 0.224 nan 4.420 nan 0.000 0.268 313 P C 0.811 178.272 177.300 0.267 0.000 1.204 313 P CA -0.109 63.141 63.100 0.251 0.000 0.768 313 P CB 0.518 32.365 31.700 0.244 0.000 0.842 314 G N 1.878 110.819 108.800 0.236 0.000 3.126 314 G HA2 0.019 3.979 3.960 -0.000 0.000 0.224 314 G HA3 0.019 3.979 3.960 -0.000 0.000 0.224 314 G C 0.150 175.210 174.900 0.268 0.000 1.142 314 G CA 0.025 45.291 45.100 0.277 0.000 0.759 314 G HN 0.404 nan 8.290 nan 0.000 0.550 315 E N 1.096 121.419 120.200 0.205 0.000 2.373 315 E HA 0.404 4.754 4.350 -0.000 0.000 0.263 315 E C -0.742 175.964 176.600 0.177 0.000 1.073 315 E CA 0.010 56.511 56.400 0.167 0.000 0.894 315 E CB 1.065 30.834 29.700 0.115 0.000 1.008 315 E HN 0.031 nan 8.360 nan 0.000 0.420 316 D N 2.237 122.730 120.400 0.155 0.000 2.505 316 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 316 D C -1.919 174.461 176.300 0.134 0.000 1.082 316 D CA -1.176 52.917 54.000 0.155 0.000 0.839 316 D CB 1.338 42.232 40.800 0.158 0.000 1.317 316 D HN 0.330 nan 8.370 nan 0.000 0.497 317 P HA 0.085 nan 4.420 nan 0.000 0.275 317 P C -0.414 176.991 177.300 0.174 0.000 1.266 317 P CA -0.468 62.718 63.100 0.144 0.000 0.793 317 P CB 0.685 32.458 31.700 0.122 0.000 1.074 318 Y N 2.586 122.935 120.300 0.082 0.000 2.770 318 Y HA 0.031 4.581 4.550 -0.000 0.000 0.342 318 Y C -1.205 174.752 175.900 0.096 0.000 1.221 318 Y CA -1.479 56.679 58.100 0.097 0.000 1.560 318 Y CB 0.224 38.744 38.460 0.100 0.000 1.213 318 Y HN 0.212 nan 8.280 nan 0.000 0.525 319 P HA 0.051 nan 4.420 nan 0.000 0.237 319 P C -0.727 176.322 177.300 -0.417 0.000 1.723 319 P CA 0.375 63.322 63.100 -0.255 0.000 0.882 319 P CB 0.221 31.850 31.700 -0.117 0.000 1.810 320 S N -1.219 114.082 115.700 -0.666 0.000 2.636 320 S HA 0.383 4.853 4.470 -0.000 0.000 0.268 320 S C 0.098 174.534 174.600 -0.274 0.000 1.159 320 S CA -0.209 57.688 58.200 -0.505 0.000 0.815 320 S CB 1.236 64.077 63.200 -0.598 0.000 1.130 320 S HN -0.005 nan 8.310 nan 0.000 0.471 321 T N 0.476 114.902 114.554 -0.213 0.000 3.040 321 T HA 0.286 4.636 4.350 -0.000 0.000 0.266 321 T C -0.452 173.816 174.700 -0.719 0.000 1.005 321 T CA 0.060 61.938 62.100 -0.369 0.000 0.906 321 T CB -0.333 68.426 68.868 -0.182 0.000 1.082 321 T HN 0.485 nan 8.240 nan 0.000 0.531 322 D N 1.712 121.925 120.400 -0.311 0.000 2.393 322 D HA 0.137 4.777 4.640 -0.000 0.000 0.232 322 D C -1.043 175.182 176.300 -0.125 0.000 1.192 322 D CA -0.455 53.462 54.000 -0.139 0.000 0.882 322 D CB -0.084 40.814 40.800 0.164 0.000 1.038 322 D HN 0.273 nan 8.370 nan 0.000 0.499 323 Y N 4.612 124.925 120.300 0.021 0.000 2.691 323 Y HA 0.161 4.711 4.550 -0.000 0.000 0.338 323 Y C 0.788 176.565 175.900 -0.206 0.000 1.148 323 Y CA -1.146 56.801 58.100 -0.254 0.000 1.430 323 Y CB -0.154 38.196 38.460 -0.184 0.000 1.303 323 Y HN 0.520 nan 8.280 nan 0.000 0.499 324 W N 1.440 122.783 121.300 0.072 0.000 3.290 324 W HA 0.260 4.920 4.660 -0.000 0.000 0.287 324 W C -0.635 175.873 176.519 -0.018 0.000 1.288 324 W CA -0.495 56.860 57.345 0.017 0.000 1.725 324 W CB 0.075 29.546 29.460 0.018 0.000 1.103 324 W HN 0.315 nan 8.180 nan 0.000 0.670 325 L N 3.324 124.451 121.223 -0.161 0.000 2.356 325 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 325 L C 0.300 177.156 176.870 -0.025 0.000 1.132 325 L CA -0.757 54.064 54.840 -0.031 0.000 0.923 325 L CB 0.211 42.092 42.059 -0.296 0.000 1.278 325 L HN -0.193 nan 8.230 nan 0.000 0.436 326 V N 5.986 125.930 119.914 0.050 0.000 2.625 326 V HA 0.200 4.320 4.120 -0.000 0.000 0.305 326 V C 1.608 177.559 176.094 -0.239 0.000 1.055 326 V CA 1.158 63.429 62.300 -0.048 0.000 1.209 326 V CB -0.178 31.612 31.823 -0.055 0.000 0.877 326 V HN 1.076 nan 8.190 nan 0.000 0.489 327 G N 2.939 111.431 108.800 -0.514 0.000 2.205 327 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 327 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 327 G C 0.531 175.130 174.900 -0.502 0.000 0.980 327 G CA 0.055 44.537 45.100 -1.030 0.000 0.632 327 G HN 1.068 nan 8.290 nan 0.000 0.533 328 C N 2.079 121.183 119.300 -0.326 0.000 2.218 328 C HA 0.600 5.060 4.460 -0.000 0.000 0.353 328 C C 1.808 176.669 174.990 -0.216 0.000 1.070 328 C CA 0.156 59.015 59.018 -0.264 0.000 1.497 328 C CB -1.113 26.466 27.740 -0.268 0.000 1.951 328 C HN 0.542 nan 8.230 nan 0.000 0.493 329 E N 1.445 121.540 120.200 -0.174 0.000 2.152 329 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 329 E C 1.733 178.242 176.600 -0.152 0.000 0.983 329 E CA 1.167 57.486 56.400 -0.135 0.000 0.818 329 E CB 0.193 29.842 29.700 -0.085 0.000 0.758 329 E HN 0.795 nan 8.360 nan 0.000 0.467 330 E N 0.133 120.241 120.200 -0.153 0.000 2.204 330 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 330 E C 2.040 178.520 176.600 -0.200 0.000 0.989 330 E CA 0.682 56.995 56.400 -0.145 0.000 0.824 330 E CB -0.074 29.553 29.700 -0.120 0.000 0.756 330 E HN 0.284 nan 8.360 nan 0.000 0.477 331 C N 0.260 119.408 119.300 -0.254 0.000 2.435 331 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 331 C C 2.656 177.350 174.990 -0.493 0.000 1.321 331 C CA 0.172 58.983 59.018 -0.345 0.000 1.752 331 C CB -0.626 26.890 27.740 -0.372 0.000 1.959 331 C HN 0.249 nan 8.230 nan 0.000 0.500 332 V N 0.949 120.596 119.914 -0.445 0.000 2.323 332 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 332 V C 2.692 178.530 176.094 -0.426 0.000 1.041 332 V CA 1.890 63.843 62.300 -0.578 0.000 1.025 332 V CB -0.742 30.912 31.823 -0.281 0.000 0.656 332 V HN 0.500 nan 8.190 nan 0.000 0.451 333 R N 0.522 120.869 120.500 -0.254 0.000 2.096 333 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 333 R C 1.470 177.670 176.300 -0.166 0.000 1.139 333 R CA 2.217 58.219 56.100 -0.163 0.000 0.952 333 R CB -0.275 29.960 30.300 -0.108 0.000 0.854 333 R HN 0.489 nan 8.270 nan 0.000 0.436 334 D N 0.430 120.712 120.400 -0.196 0.000 2.328 334 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 334 D C -0.213 175.977 176.300 -0.183 0.000 1.072 334 D CA 0.203 54.113 54.000 -0.150 0.000 0.850 334 D CB 0.252 40.984 40.800 -0.114 0.000 0.922 334 D HN 0.201 nan 8.370 nan 0.000 0.516 335 K N 1.166 121.360 120.400 -0.343 0.000 3.156 335 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 335 K C -0.541 176.009 176.600 -0.084 0.000 0.966 335 K CA 0.570 56.665 56.287 -0.320 0.000 0.719 335 K CB -1.080 31.430 32.500 0.015 0.000 1.333 335 K HN 0.107 nan 8.250 nan 0.000 0.468 336 D N -0.741 119.469 120.400 -0.316 0.000 2.548 336 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 336 D C -2.380 173.577 176.300 -0.572 0.000 1.345 336 D CA -1.498 52.245 54.000 -0.428 0.000 0.945 336 D CB 1.538 42.206 40.800 -0.220 0.000 1.499 336 D HN -0.127 nan 8.370 nan 0.000 0.579 337 P HA 0.170 nan 4.420 nan 0.000 0.255 337 P C 0.650 177.450 177.300 -0.832 0.000 1.248 337 P CA -0.016 62.519 63.100 -0.941 0.000 0.807 337 P CB 0.432 31.204 31.700 -1.547 0.000 1.150 338 R N -0.620 119.539 120.500 -0.567 0.000 2.297 338 R HA 0.233 4.573 4.340 -0.000 0.000 0.197 338 R C 0.578 176.760 176.300 -0.197 0.000 0.943 338 R CA 0.349 56.275 56.100 -0.290 0.000 1.038 338 R CB 0.209 30.410 30.300 -0.165 0.000 0.957 338 R HN 0.163 nan 8.270 nan 0.000 0.484 339 I N 0.315 120.764 120.570 -0.201 0.000 2.533 339 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 339 I C -0.910 175.138 176.117 -0.115 0.000 1.056 339 I CA -0.962 60.280 61.300 -0.096 0.000 1.057 339 I CB 1.926 39.861 38.000 -0.107 0.000 1.240 339 I HN -0.115 nan 8.210 nan 0.000 0.423 340 A N 4.157 126.950 122.820 -0.045 0.000 2.427 340 A HA 0.661 4.980 4.320 -0.000 0.000 0.298 340 A C -0.086 177.489 177.584 -0.016 0.000 1.036 340 A CA -0.519 51.461 52.037 -0.096 0.000 0.701 340 A CB 1.533 20.421 19.000 -0.188 0.000 1.250 340 A HN 0.766 nan 8.150 nan 0.000 0.412 341 S N 1.589 117.269 115.700 -0.033 0.000 2.573 341 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 341 S C 0.893 175.470 174.600 -0.039 0.000 1.346 341 S CA 0.379 58.586 58.200 0.012 0.000 1.034 341 S CB 0.098 63.268 63.200 -0.050 0.000 0.879 341 S HN 1.221 nan 8.310 nan 0.000 0.528 342 Y N 2.562 122.817 120.300 -0.075 0.000 2.207 342 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 342 Y C 2.676 178.477 175.900 -0.165 0.000 1.156 342 Y CA 2.138 60.150 58.100 -0.145 0.000 1.182 342 Y CB -0.328 38.021 38.460 -0.186 0.000 0.979 342 Y HN 0.846 nan 8.280 nan 0.000 0.521 343 R N -0.027 120.381 120.500 -0.154 0.000 2.096 343 R HA -0.291 4.049 4.340 -0.000 0.000 0.240 343 R C 2.366 178.510 176.300 -0.261 0.000 1.139 343 R CA 2.173 58.160 56.100 -0.188 0.000 0.952 343 R CB -0.398 29.862 30.300 -0.067 0.000 0.854 343 R HN 0.426 nan 8.270 nan 0.000 0.436 344 Q N 0.549 120.213 119.800 -0.225 0.000 2.079 344 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 344 Q C 2.085 177.893 176.000 -0.321 0.000 0.974 344 Q CA 1.541 57.206 55.803 -0.229 0.000 0.840 344 Q CB -0.178 28.442 28.738 -0.197 0.000 0.898 344 Q HN 0.468 nan 8.270 nan 0.000 0.430 345 L N 0.186 121.152 121.223 -0.428 0.000 2.083 345 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 345 L C 2.506 179.050 176.870 -0.544 0.000 1.083 345 L CA 1.747 56.254 54.840 -0.555 0.000 0.752 345 L CB -0.522 41.107 42.059 -0.716 0.000 0.899 345 L HN 0.412 nan 8.230 nan 0.000 0.433 346 E N 0.080 119.899 120.200 -0.636 0.000 2.077 346 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 346 E C 2.185 178.627 176.600 -0.264 0.000 0.989 346 E CA 1.216 57.313 56.400 -0.506 0.000 0.800 346 E CB 0.076 29.405 29.700 -0.619 0.000 0.746 346 E HN 0.520 nan 8.360 nan 0.000 0.452 347 Q N -0.393 119.272 119.800 -0.225 0.000 2.167 347 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 347 Q C 2.178 178.173 176.000 -0.007 0.000 0.970 347 Q CA 1.407 57.152 55.803 -0.095 0.000 0.855 347 Q CB -0.007 28.684 28.738 -0.078 0.000 0.911 347 Q HN 0.375 nan 8.270 nan 0.000 0.438 348 M N 0.023 119.572 119.600 -0.087 0.000 2.175 348 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 348 M C 1.961 178.358 176.300 0.161 0.000 1.063 348 M CA 1.276 56.593 55.300 0.029 0.000 1.119 348 M CB -0.070 32.353 32.600 -0.294 0.000 1.377 348 M HN 0.197 nan 8.290 nan 0.000 0.415 349 L N 0.168 121.372 121.223 -0.032 0.000 2.093 349 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 349 L C 2.503 179.396 176.870 0.038 0.000 1.085 349 L CA 1.198 56.045 54.840 0.012 0.000 0.755 349 L CB -0.460 41.555 42.059 -0.072 0.000 0.904 349 L HN 0.461 nan 8.230 nan 0.000 0.435 350 Q N -0.885 118.922 119.800 0.011 0.000 2.365 350 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 350 Q C 1.344 177.339 176.000 -0.009 0.000 0.929 350 Q CA 0.682 56.484 55.803 -0.002 0.000 0.948 350 Q CB 0.136 28.862 28.738 -0.020 0.000 1.043 350 Q HN 0.339 nan 8.270 nan 0.000 0.505 351 G N 1.670 110.489 108.800 0.031 0.000 3.233 351 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.234 351 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.234 351 G C 0.237 174.892 174.900 -0.409 0.000 1.137 351 G CA -0.375 44.632 45.100 -0.155 0.000 0.763 351 G HN 0.596 nan 8.290 nan 0.000 0.549 352 N N -0.686 117.921 118.700 -0.155 0.000 2.667 352 N HA -0.228 4.512 4.740 -0.000 0.000 0.263 352 N C -0.247 175.130 175.510 -0.221 0.000 1.038 352 N CA 0.142 53.102 53.050 -0.149 0.000 0.749 352 N CB -0.646 37.743 38.487 -0.163 0.000 0.892 352 N HN 0.405 nan 8.380 nan 0.000 0.546 353 Y N -0.436 119.902 120.300 0.063 0.000 2.467 353 Y HA 0.304 4.854 4.550 -0.000 0.000 0.250 353 Y C 1.893 177.738 175.900 -0.091 0.000 1.155 353 Y CA 0.770 58.907 58.100 0.061 0.000 1.249 353 Y CB 0.810 39.402 38.460 0.221 0.000 1.146 353 Y HN 0.505 nan 8.280 nan 0.000 0.524 354 G N -1.146 107.605 108.800 -0.081 0.000 2.163 354 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.213 354 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.213 354 G C -0.364 174.165 174.900 -0.617 0.000 0.991 354 G CA -0.630 44.200 45.100 -0.451 0.000 0.653 354 G HN 0.205 nan 8.290 nan 0.000 0.518 355 Y N 1.119 121.375 120.300 -0.073 0.000 2.299 355 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 355 Y C 0.952 176.835 175.900 -0.029 0.000 1.164 355 Y CA -0.157 57.928 58.100 -0.024 0.000 1.234 355 Y CB 0.975 39.473 38.460 0.063 0.000 1.219 355 Y HN 0.204 nan 8.280 nan 0.000 0.497 356 Q N 2.645 122.540 119.800 0.158 0.000 2.316 356 Q HA 0.394 4.734 4.340 -0.000 0.000 0.264 356 Q C -0.653 175.416 176.000 0.115 0.000 0.987 356 Q CA -1.050 54.818 55.803 0.109 0.000 0.852 356 Q CB 2.339 31.142 28.738 0.110 0.000 1.287 356 Q HN 0.536 nan 8.270 nan 0.000 0.448 357 R N 3.752 124.297 120.500 0.074 0.000 2.221 357 R HA 0.442 4.782 4.340 -0.000 0.000 0.327 357 R C -1.196 175.084 176.300 -0.033 0.000 1.033 357 R CA -0.093 56.042 56.100 0.057 0.000 0.887 357 R CB 0.348 30.711 30.300 0.106 0.000 1.057 357 R HN 0.585 nan 8.270 nan 0.000 0.455 358 L N 3.409 124.477 121.223 -0.258 0.000 2.286 358 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 358 L C -0.708 175.993 176.870 -0.281 0.000 1.012 358 L CA -1.015 53.587 54.840 -0.396 0.000 0.818 358 L CB 1.854 43.436 42.059 -0.795 0.000 1.337 358 L HN 0.622 nan 8.230 nan 0.000 0.438 359 W N 1.718 122.904 121.300 -0.190 0.000 2.957 359 W HA 0.326 4.986 4.660 -0.000 0.000 0.336 359 W C -1.629 175.007 176.519 0.195 0.000 1.087 359 W CA -0.566 56.792 57.345 0.020 0.000 1.235 359 W CB 1.924 31.377 29.460 -0.012 0.000 1.399 359 W HN 0.437 nan 8.180 nan 0.000 0.480 360 N N 3.845 122.278 118.700 -0.445 0.000 2.437 360 N HA 0.040 4.780 4.740 -0.000 0.000 0.259 360 N C -0.028 175.060 175.510 -0.704 0.000 0.983 360 N CA 0.207 53.042 53.050 -0.358 0.000 0.937 360 N CB 1.337 39.584 38.487 -0.400 0.000 1.122 360 N HN 0.465 nan 8.380 nan 0.000 0.499 361 D N 2.527 122.798 120.400 -0.216 0.000 2.349 361 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 361 D C 1.120 177.379 176.300 -0.069 0.000 1.029 361 D CA 0.861 54.856 54.000 -0.009 0.000 0.879 361 D CB 0.603 41.548 40.800 0.242 0.000 0.906 361 D HN 0.425 nan 8.370 nan 0.000 0.528 362 K N -0.876 119.456 120.400 -0.114 0.000 2.078 362 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 362 K C 2.117 178.680 176.600 -0.060 0.000 1.043 362 K CA 1.361 57.618 56.287 -0.051 0.000 0.960 362 K CB -0.717 31.767 32.500 -0.027 0.000 0.761 362 K HN 0.239 nan 8.250 nan 0.000 0.448 363 T N -0.460 113.964 114.554 -0.216 0.000 3.055 363 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 363 T C 0.524 174.991 174.700 -0.389 0.000 1.111 363 T CA 0.249 62.181 62.100 -0.279 0.000 1.118 363 T CB -0.064 68.507 68.868 -0.495 0.000 0.909 363 T HN 0.031 nan 8.240 nan 0.000 0.501 364 K N 2.194 122.253 120.400 -0.569 0.000 3.096 364 K HA -0.120 4.200 4.320 -0.000 0.000 0.266 364 K C -0.014 176.029 176.600 -0.928 0.000 1.043 364 K CA 1.253 57.093 56.287 -0.746 0.000 0.758 364 K CB -2.804 29.395 32.500 -0.502 0.000 1.260 364 K HN 0.898 nan 8.250 nan 0.000 0.481 365 T N -2.379 111.431 114.554 -1.241 0.000 2.903 365 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 365 T C -2.926 171.267 174.700 -0.845 0.000 1.093 365 T CA -1.799 59.785 62.100 -0.861 0.000 1.002 365 T CB 3.744 72.345 68.868 -0.445 0.000 1.127 365 T HN -0.153 nan 8.240 nan 0.000 0.488 366 P HA 0.566 nan 4.420 nan 0.000 0.283 366 P C -1.671 175.589 177.300 -0.066 0.000 1.278 366 P CA -0.533 62.479 63.100 -0.147 0.000 0.834 366 P CB 0.733 32.311 31.700 -0.203 0.000 1.150 367 Y N -2.087 118.231 120.300 0.030 0.000 2.624 367 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 367 Y C -1.774 174.281 175.900 0.258 0.000 1.155 367 Y CA -1.421 56.745 58.100 0.109 0.000 1.046 367 Y CB 0.487 38.974 38.460 0.044 0.000 1.316 367 Y HN 0.100 nan 8.280 nan 0.000 0.457 368 L N 2.872 124.243 121.223 0.247 0.000 2.331 368 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 368 L C -1.349 175.780 176.870 0.431 0.000 1.022 368 L CA -1.117 53.859 54.840 0.225 0.000 0.812 368 L CB 1.811 43.928 42.059 0.096 0.000 1.257 368 L HN 0.762 nan 8.230 nan 0.000 0.435 369 Y N 2.130 122.608 120.300 0.296 0.000 2.406 369 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 369 Y C -0.881 175.186 175.900 0.279 0.000 0.975 369 Y CA -0.946 57.359 58.100 0.343 0.000 1.056 369 Y CB 1.167 39.803 38.460 0.295 0.000 1.210 369 Y HN 0.485 nan 8.280 nan 0.000 0.448 370 H N 5.971 124.867 119.070 -0.291 0.000 2.691 370 H HA 0.514 5.070 4.556 -0.000 0.000 0.281 370 H C 0.065 174.925 175.328 -0.779 0.000 1.121 370 H CA 0.501 56.276 56.048 -0.455 0.000 1.254 370 H CB 1.448 30.989 29.762 -0.368 0.000 1.390 370 H HN 0.951 nan 8.280 nan 0.000 0.491 371 A N 3.802 126.079 122.820 -0.904 0.000 1.969 371 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 371 A C 2.227 179.677 177.584 -0.223 0.000 1.169 371 A CA 1.483 53.100 52.037 -0.699 0.000 0.635 371 A CB -0.247 18.543 19.000 -0.351 0.000 0.810 371 A HN 0.787 nan 8.150 nan 0.000 0.445 372 Q N -0.442 119.269 119.800 -0.149 0.000 2.046 372 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 372 Q C 0.975 177.038 176.000 0.104 0.000 0.975 372 Q CA 1.839 57.650 55.803 0.014 0.000 0.836 372 Q CB -0.097 28.659 28.738 0.031 0.000 0.896 372 Q HN 0.602 nan 8.270 nan 0.000 0.428 373 N N -0.746 118.097 118.700 0.238 0.000 2.280 373 N HA 0.158 4.898 4.740 -0.000 0.000 0.192 373 N C -0.265 175.230 175.510 -0.024 0.000 1.109 373 N CA 0.827 53.864 53.050 -0.021 0.000 0.855 373 N CB 1.167 39.452 38.487 -0.335 0.000 0.974 373 N HN 0.391 nan 8.380 nan 0.000 0.482 374 G N 0.943 109.759 108.800 0.027 0.000 2.324 374 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.292 374 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.292 374 G C -0.550 174.415 174.900 0.108 0.000 1.079 374 G CA 0.063 45.206 45.100 0.071 0.000 1.026 374 G HN 0.225 nan 8.290 nan 0.000 0.506 375 L N -0.881 120.441 121.223 0.166 0.000 2.333 375 L HA 0.910 5.250 4.340 -0.000 0.000 0.269 375 L C -0.188 176.988 176.870 0.510 0.000 1.010 375 L CA -1.376 53.636 54.840 0.288 0.000 0.818 375 L CB 2.077 44.305 42.059 0.282 0.000 1.306 375 L HN 0.195 nan 8.230 nan 0.000 0.430 376 F N 1.869 122.027 119.950 0.347 0.000 2.569 376 F HA 0.756 5.283 4.527 -0.000 0.000 0.312 376 F C -1.426 174.597 175.800 0.372 0.000 1.109 376 F CA -0.638 57.567 58.000 0.342 0.000 0.919 376 F CB 1.829 40.901 39.000 0.121 0.000 1.211 376 F HN 0.050 nan 8.300 nan 0.000 0.446 377 V N 4.062 123.722 119.914 -0.423 0.000 2.577 377 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 377 V C -0.512 175.267 176.094 -0.525 0.000 1.042 377 V CA -0.706 61.408 62.300 -0.309 0.000 0.872 377 V CB 1.745 33.494 31.823 -0.123 0.000 0.998 377 V HN 0.878 nan 8.190 nan 0.000 0.423 378 T N 5.212 119.572 114.554 -0.323 0.000 2.771 378 T HA 0.767 5.117 4.350 -0.000 0.000 0.281 378 T C -0.907 173.885 174.700 0.153 0.000 0.982 378 T CA -0.181 61.850 62.100 -0.115 0.000 0.978 378 T CB 0.531 69.397 68.868 -0.003 0.000 0.930 378 T HN 0.828 nan 8.240 nan 0.000 0.447 379 Y N 1.481 121.763 120.300 -0.030 0.000 2.840 379 Y HA 0.818 5.368 4.550 -0.000 0.000 0.324 379 Y C -1.530 174.349 175.900 -0.035 0.000 1.378 379 Y CA -1.591 56.484 58.100 -0.041 0.000 1.077 379 Y CB 0.524 38.961 38.460 -0.038 0.000 1.361 379 Y HN 0.494 nan 8.280 nan 0.000 0.459 380 D N 0.317 120.634 120.400 -0.137 0.000 2.419 380 D HA 0.527 5.167 4.640 -0.000 0.000 0.234 380 D C -1.426 174.576 176.300 -0.496 0.000 1.014 380 D CA -0.109 53.671 54.000 -0.367 0.000 0.919 380 D CB 1.886 42.558 40.800 -0.212 0.000 1.366 380 D HN 0.734 nan 8.370 nan 0.000 0.490 381 D N -0.836 119.123 120.400 -0.735 0.000 2.812 381 D HA 0.385 5.025 4.640 -0.000 0.000 0.318 381 D C 0.317 176.112 176.300 -0.841 0.000 1.234 381 D CA -0.762 52.806 54.000 -0.721 0.000 0.989 381 D CB 0.372 41.110 40.800 -0.104 0.000 1.442 381 D HN 0.286 nan 8.370 nan 0.000 0.537 382 A N -0.537 121.979 122.820 -0.507 0.000 2.024 382 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 382 A C 1.853 179.448 177.584 0.017 0.000 1.164 382 A CA 2.283 54.201 52.037 -0.198 0.000 0.643 382 A CB -0.846 18.078 19.000 -0.127 0.000 0.806 382 A HN 0.587 nan 8.150 nan 0.000 0.451 383 E N 0.571 120.754 120.200 -0.027 0.000 2.051 383 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 383 E C 2.276 179.052 176.600 0.294 0.000 0.979 383 E CA 1.662 58.089 56.400 0.046 0.000 0.803 383 E CB -0.333 29.301 29.700 -0.111 0.000 0.761 383 E HN 0.632 nan 8.360 nan 0.000 0.451 384 S N -0.280 115.620 115.700 0.334 0.000 2.419 384 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 384 S C 1.812 176.676 174.600 0.440 0.000 1.016 384 S CA 0.764 59.230 58.200 0.443 0.000 0.974 384 S CB -0.591 62.669 63.200 0.100 0.000 0.786 384 S HN 0.196 nan 8.310 nan 0.000 0.492 385 F N 2.402 122.455 119.950 0.171 0.000 2.365 385 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 385 F C 2.254 178.091 175.800 0.061 0.000 1.090 385 F CA 0.014 58.105 58.000 0.153 0.000 1.408 385 F CB -0.713 38.374 39.000 0.144 0.000 1.060 385 F HN 0.282 nan 8.300 nan 0.000 0.534 386 K N -0.733 119.654 120.400 -0.022 0.000 2.026 386 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 386 K C 1.974 178.374 176.600 -0.333 0.000 1.048 386 K CA 1.785 57.694 56.287 -0.632 0.000 0.929 386 K CB -0.493 31.543 32.500 -0.773 0.000 0.713 386 K HN 0.224 nan 8.250 nan 0.000 0.439 387 Y N 1.256 121.613 120.300 0.095 0.000 2.242 387 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 387 Y C 2.151 178.158 175.900 0.179 0.000 1.137 387 Y CA 1.089 59.288 58.100 0.165 0.000 1.181 387 Y CB -0.122 38.463 38.460 0.207 0.000 0.989 387 Y HN -0.044 nan 8.280 nan 0.000 0.527 388 K N -0.042 120.541 120.400 0.305 0.000 2.097 388 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 388 K C 2.399 179.167 176.600 0.281 0.000 1.050 388 K CA 1.012 57.444 56.287 0.242 0.000 0.938 388 K CB -0.330 32.304 32.500 0.224 0.000 0.718 388 K HN 0.273 nan 8.250 nan 0.000 0.442 389 A N 1.854 124.799 122.820 0.207 0.000 1.902 389 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 389 A C 2.051 179.825 177.584 0.317 0.000 1.181 389 A CA 1.681 53.849 52.037 0.219 0.000 0.623 389 A CB -0.353 18.618 19.000 -0.049 0.000 0.818 389 A HN 0.226 nan 8.150 nan 0.000 0.443 390 K N -1.812 118.719 120.400 0.218 0.000 2.097 390 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 390 K C 1.896 178.666 176.600 0.283 0.000 1.049 390 K CA 1.671 58.093 56.287 0.226 0.000 0.933 390 K CB -0.396 32.196 32.500 0.154 0.000 0.717 390 K HN 0.519 nan 8.250 nan 0.000 0.442 391 Y N 1.168 121.592 120.300 0.205 0.000 2.181 391 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 391 Y C 1.769 177.777 175.900 0.180 0.000 1.146 391 Y CA 1.701 59.920 58.100 0.199 0.000 1.164 391 Y CB -0.034 38.521 38.460 0.159 0.000 0.982 391 Y HN 0.025 nan 8.280 nan 0.000 0.515 392 I N 0.140 120.938 120.570 0.380 0.000 2.208 392 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 392 I C 2.248 178.455 176.117 0.151 0.000 1.097 392 I CA 1.701 63.165 61.300 0.274 0.000 1.363 392 I CB -0.307 37.913 38.000 0.366 0.000 1.051 392 I HN 0.220 nan 8.210 nan 0.000 0.413 393 K N 0.195 120.716 120.400 0.201 0.000 2.031 393 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 393 K C 2.145 178.786 176.600 0.068 0.000 1.049 393 K CA 1.162 57.531 56.287 0.138 0.000 0.939 393 K CB -0.173 32.448 32.500 0.202 0.000 0.717 393 K HN 0.367 nan 8.250 nan 0.000 0.438 394 Q N 0.520 120.351 119.800 0.051 0.000 2.084 394 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 394 Q C 1.821 177.782 176.000 -0.065 0.000 0.978 394 Q CA 1.045 56.847 55.803 -0.002 0.000 0.844 394 Q CB 0.090 28.826 28.738 -0.003 0.000 0.898 394 Q HN 0.220 nan 8.270 nan 0.000 0.426 395 Q N 0.213 119.922 119.800 -0.151 0.000 2.444 395 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 395 Q C -0.217 175.753 176.000 -0.051 0.000 0.948 395 Q CA 0.283 55.987 55.803 -0.165 0.000 0.946 395 Q CB 0.471 28.992 28.738 -0.362 0.000 1.027 395 Q HN 0.410 nan 8.270 nan 0.000 0.513 396 Q N 0.435 120.226 119.800 -0.017 0.000 2.453 396 Q HA -0.193 4.147 4.340 -0.000 0.000 0.294 396 Q C -0.555 175.459 176.000 0.024 0.000 1.295 396 Q CA 0.216 56.025 55.803 0.009 0.000 0.853 396 Q CB -1.851 26.894 28.738 0.011 0.000 1.193 396 Q HN 0.367 nan 8.270 nan 0.000 0.461 397 L N -1.585 119.657 121.223 0.033 0.000 2.475 397 L HA 0.200 4.540 4.340 -0.000 0.000 0.253 397 L C 1.830 178.724 176.870 0.040 0.000 1.198 397 L CA 0.624 55.499 54.840 0.057 0.000 0.814 397 L CB 0.131 42.246 42.059 0.092 0.000 1.134 397 L HN 0.347 nan 8.230 nan 0.000 0.478 398 G N -0.687 108.160 108.800 0.078 0.000 2.511 398 G HA2 0.366 4.326 3.960 -0.000 0.000 0.217 398 G HA3 0.366 4.326 3.960 -0.000 0.000 0.217 398 G C 0.554 175.414 174.900 -0.066 0.000 1.133 398 G CA 0.744 45.914 45.100 0.117 0.000 0.792 398 G HN 0.949 nan 8.290 nan 0.000 0.539 399 G N -1.962 106.767 108.800 -0.119 0.000 2.373 399 G HA2 0.369 4.329 3.960 -0.000 0.000 0.250 399 G HA3 0.369 4.329 3.960 -0.000 0.000 0.250 399 G C -1.749 173.125 174.900 -0.044 0.000 1.304 399 G CA 0.148 45.115 45.100 -0.221 0.000 0.948 399 G HN 0.809 nan 8.290 nan 0.000 0.474 400 V N 1.150 121.081 119.914 0.028 0.000 2.962 400 V HA 0.889 5.009 4.120 -0.000 0.000 0.313 400 V C -0.636 175.498 176.094 0.068 0.000 1.099 400 V CA -0.736 61.643 62.300 0.132 0.000 0.971 400 V CB 1.848 33.836 31.823 0.275 0.000 1.028 400 V HN 1.134 nan 8.190 nan 0.000 0.430 401 M N 6.374 126.036 119.600 0.103 0.000 2.591 401 M HA 0.686 5.166 4.480 -0.000 0.000 0.306 401 M C -2.061 174.348 176.300 0.181 0.000 1.190 401 M CA -0.520 54.811 55.300 0.052 0.000 0.889 401 M CB 1.976 34.630 32.600 0.089 0.000 1.728 401 M HN 0.773 nan 8.290 nan 0.000 0.458 402 F N 1.848 121.826 119.950 0.048 0.000 2.631 402 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 402 F C -2.197 173.620 175.800 0.028 0.000 1.097 402 F CA -1.133 56.806 58.000 -0.101 0.000 0.952 402 F CB 1.154 39.773 39.000 -0.634 0.000 1.307 402 F HN 0.689 nan 8.300 nan 0.000 0.450 403 W N 4.987 126.295 121.300 0.014 0.000 2.538 403 W HA 0.583 5.243 4.660 -0.000 0.000 0.322 403 W C -2.009 174.594 176.519 0.140 0.000 1.028 403 W CA -0.727 56.666 57.345 0.080 0.000 1.228 403 W CB 1.591 31.060 29.460 0.015 0.000 1.356 403 W HN 1.025 nan 8.180 nan 0.000 0.452 404 H N 2.188 121.115 119.070 -0.239 0.000 2.985 404 H HA 0.389 4.945 4.556 -0.000 0.000 0.360 404 H C 0.462 175.675 175.328 -0.192 0.000 1.221 404 H CA -0.913 54.843 56.048 -0.487 0.000 1.121 404 H CB 1.214 30.191 29.762 -1.307 0.000 1.854 404 H HN 0.281 nan 8.280 nan 0.000 0.551 405 L N 0.695 121.969 121.223 0.086 0.000 2.089 405 L HA -0.132 4.207 4.340 -0.000 0.000 0.213 405 L C 2.396 178.877 176.870 -0.649 0.000 1.079 405 L CA 1.906 56.771 54.840 0.042 0.000 0.758 405 L CB -0.570 41.658 42.059 0.281 0.000 0.891 405 L HN 1.030 nan 8.230 nan 0.000 0.433 406 G N -1.470 106.856 108.800 -0.790 0.000 2.679 406 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.212 406 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.212 406 G C 1.375 175.945 174.900 -0.549 0.000 1.137 406 G CA 0.066 44.495 45.100 -1.119 0.000 0.787 406 G HN 0.446 nan 8.290 nan 0.000 0.534 407 Q N -0.377 119.122 119.800 -0.502 0.000 2.356 407 Q HA 0.094 4.434 4.340 -0.000 0.000 0.205 407 Q C 0.320 176.323 176.000 0.006 0.000 0.901 407 Q CA -0.409 55.259 55.803 -0.226 0.000 0.938 407 Q CB 0.487 29.089 28.738 -0.228 0.000 1.081 407 Q HN 0.286 nan 8.270 nan 0.000 0.517 408 D N 1.521 121.955 120.400 0.057 0.000 2.371 408 D HA -0.026 4.613 4.640 -0.000 0.000 0.242 408 D C -0.064 176.266 176.300 0.050 0.000 1.218 408 D CA -0.110 53.907 54.000 0.028 0.000 0.945 408 D CB 0.658 41.497 40.800 0.066 0.000 1.137 408 D HN 0.089 nan 8.370 nan 0.000 0.464 409 N N 0.636 119.396 118.700 0.099 0.000 2.327 409 N HA 0.045 4.785 4.740 -0.000 0.000 0.257 409 N C 0.909 176.468 175.510 0.082 0.000 1.281 409 N CA -0.124 52.977 53.050 0.084 0.000 0.942 409 N CB 0.314 38.858 38.487 0.096 0.000 1.199 409 N HN 0.232 nan 8.380 nan 0.000 0.532 410 R N -0.546 119.999 120.500 0.075 0.000 2.127 410 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 410 R C 0.560 176.912 176.300 0.088 0.000 1.134 410 R CA 1.003 57.160 56.100 0.096 0.000 0.975 410 R CB -0.794 29.548 30.300 0.069 0.000 0.865 410 R HN 0.611 nan 8.270 nan 0.000 0.447 411 N N -0.036 118.699 118.700 0.059 0.000 2.461 411 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 411 N C 0.650 176.184 175.510 0.040 0.000 1.134 411 N CA 0.904 53.980 53.050 0.043 0.000 0.878 411 N CB 0.357 38.857 38.487 0.022 0.000 0.972 411 N HN 0.382 nan 8.380 nan 0.000 0.456 412 G N 1.444 110.275 108.800 0.052 0.000 2.273 412 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 412 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 412 G C 0.474 175.347 174.900 -0.044 0.000 1.047 412 G CA 0.443 45.565 45.100 0.038 0.000 0.869 412 G HN 0.220 nan 8.290 nan 0.000 0.502 413 D N -0.177 120.177 120.400 -0.077 0.000 2.144 413 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 413 D C 2.740 178.884 176.300 -0.261 0.000 0.984 413 D CA 1.002 54.920 54.000 -0.138 0.000 0.834 413 D CB -0.031 40.713 40.800 -0.093 0.000 0.955 413 D HN 0.550 nan 8.370 nan 0.000 0.465 414 L N 0.087 121.057 121.223 -0.422 0.000 2.056 414 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 414 L C 2.410 179.092 176.870 -0.314 0.000 1.078 414 L CA 0.485 54.993 54.840 -0.555 0.000 0.749 414 L CB -0.404 40.889 42.059 -1.277 0.000 0.901 414 L HN 0.092 nan 8.230 nan 0.000 0.433 415 L N 0.552 121.644 121.223 -0.218 0.000 2.046 415 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 415 L C 2.637 179.438 176.870 -0.116 0.000 1.077 415 L CA 2.021 56.811 54.840 -0.084 0.000 0.747 415 L CB -0.776 41.315 42.059 0.053 0.000 0.896 415 L HN 0.133 nan 8.230 nan 0.000 0.432 416 A N -0.472 122.266 122.820 -0.135 0.000 1.933 416 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 416 A C 2.445 179.839 177.584 -0.315 0.000 1.175 416 A CA 1.852 53.792 52.037 -0.162 0.000 0.628 416 A CB -1.123 17.802 19.000 -0.125 0.000 0.814 416 A HN 0.602 nan 8.150 nan 0.000 0.444 417 A N -0.276 122.294 122.820 -0.416 0.000 1.873 417 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 417 A C 2.164 179.061 177.584 -1.146 0.000 1.186 417 A CA 1.382 52.926 52.037 -0.823 0.000 0.616 417 A CB -0.588 18.064 19.000 -0.579 0.000 0.823 417 A HN 0.459 nan 8.150 nan 0.000 0.442 418 L N -0.482 120.371 121.223 -0.618 0.000 2.012 418 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 418 L C 2.454 179.003 176.870 -0.535 0.000 1.073 418 L CA 1.965 56.460 54.840 -0.575 0.000 0.748 418 L CB -0.630 41.257 42.059 -0.287 0.000 0.891 418 L HN 0.529 nan 8.230 nan 0.000 0.431 419 D N -0.037 120.200 120.400 -0.271 0.000 2.123 419 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 419 D C 2.304 178.507 176.300 -0.161 0.000 0.992 419 D CA 1.282 55.229 54.000 -0.089 0.000 0.833 419 D CB 0.023 40.807 40.800 -0.028 0.000 0.954 419 D HN 0.068 nan 8.370 nan 0.000 0.455 420 R N -1.174 119.115 120.500 -0.351 0.000 2.083 420 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 420 R C 1.993 178.115 176.300 -0.297 0.000 1.137 420 R CA 1.517 57.416 56.100 -0.335 0.000 0.951 420 R CB -0.471 29.530 30.300 -0.498 0.000 0.851 420 R HN 0.285 nan 8.270 nan 0.000 0.434 421 Y N -0.532 119.439 120.300 -0.548 0.000 2.333 421 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 421 Y C 1.924 177.754 175.900 -0.117 0.000 1.144 421 Y CA 0.647 58.393 58.100 -0.590 0.000 1.228 421 Y CB -0.453 37.609 38.460 -0.663 0.000 0.985 421 Y HN 0.069 nan 8.280 nan 0.000 0.542 422 F N -0.732 119.303 119.950 0.142 0.000 2.374 422 F HA 0.050 4.577 4.527 -0.000 0.000 0.291 422 F C 1.491 177.363 175.800 0.121 0.000 1.084 422 F CA 0.679 58.761 58.000 0.136 0.000 1.413 422 F CB -0.727 38.328 39.000 0.091 0.000 1.099 422 F HN 0.031 nan 8.300 nan 0.000 0.534 423 N N -0.825 118.037 118.700 0.270 0.000 2.257 423 N HA 0.276 5.015 4.740 -0.000 0.000 0.200 423 N C 0.345 175.940 175.510 0.143 0.000 1.163 423 N CA 0.125 53.286 53.050 0.186 0.000 0.891 423 N CB 0.390 38.968 38.487 0.152 0.000 1.067 423 N HN 0.002 nan 8.380 nan 0.000 0.497 424 A N 0.900 123.803 122.820 0.138 0.000 2.492 424 A HA 0.521 4.841 4.320 -0.000 0.000 0.254 424 A C 1.352 179.032 177.584 0.160 0.000 1.091 424 A CA -0.056 52.060 52.037 0.131 0.000 0.768 424 A CB 0.208 19.281 19.000 0.122 0.000 1.028 424 A HN 0.324 nan 8.150 nan 0.000 0.498 425 A N 2.314 125.201 122.820 0.113 0.000 2.067 425 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 425 A C 1.154 178.793 177.584 0.092 0.000 1.158 425 A CA 1.683 53.777 52.037 0.095 0.000 0.661 425 A CB -0.292 18.748 19.000 0.068 0.000 0.801 425 A HN 0.844 nan 8.150 nan 0.000 0.452 426 D N -2.838 117.626 120.400 0.107 0.000 2.424 426 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 426 D C -0.147 176.233 176.300 0.134 0.000 1.150 426 D CA -0.422 53.633 54.000 0.093 0.000 0.831 426 D CB -0.559 40.285 40.800 0.073 0.000 0.981 426 D HN 0.385 nan 8.370 nan 0.000 0.500 427 Y N 1.313 121.644 120.300 0.051 0.000 2.331 427 Y HA 0.467 5.016 4.550 -0.000 0.000 0.338 427 Y C -1.386 174.541 175.900 0.046 0.000 0.992 427 Y CA -1.458 56.678 58.100 0.061 0.000 1.121 427 Y CB 1.471 39.998 38.460 0.111 0.000 1.184 427 Y HN -0.207 nan 8.280 nan 0.000 0.469 428 D N 4.646 124.651 120.400 -0.657 0.000 2.505 428 D HA 0.172 4.812 4.640 -0.000 0.000 0.250 428 D C -0.810 175.092 176.300 -0.663 0.000 1.164 428 D CA -0.573 53.138 54.000 -0.481 0.000 0.870 428 D CB 0.919 41.585 40.800 -0.223 0.000 1.160 428 D HN 0.700 nan 8.370 nan 0.000 0.549 429 D N 1.257 121.316 120.400 -0.569 0.000 2.463 429 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 429 D C 1.244 177.446 176.300 -0.164 0.000 1.174 429 D CA -0.077 53.692 54.000 -0.386 0.000 0.829 429 D CB -0.005 40.651 40.800 -0.241 0.000 0.993 429 D HN 0.181 nan 8.370 nan 0.000 0.497 430 S N 0.327 115.947 115.700 -0.133 0.000 2.400 430 S HA -0.267 4.202 4.470 -0.000 0.000 0.232 430 S C 1.595 176.169 174.600 -0.043 0.000 1.025 430 S CA 0.903 59.067 58.200 -0.060 0.000 0.993 430 S CB -0.501 62.670 63.200 -0.049 0.000 0.808 430 S HN 0.376 nan 8.310 nan 0.000 0.478 431 Q N 0.189 119.951 119.800 -0.063 0.000 2.319 431 Q HA 0.373 4.713 4.340 -0.000 0.000 0.202 431 Q C -0.279 175.711 176.000 -0.017 0.000 0.896 431 Q CA -0.422 55.362 55.803 -0.032 0.000 0.942 431 Q CB 0.064 28.780 28.738 -0.036 0.000 1.083 431 Q HN 0.470 nan 8.270 nan 0.000 0.510 432 L N 2.777 123.975 121.223 -0.042 0.000 2.534 432 L HA -0.006 4.334 4.340 -0.000 0.000 0.271 432 L C -0.308 176.621 176.870 0.099 0.000 1.178 432 L CA 0.453 55.280 54.840 -0.021 0.000 0.907 432 L CB 0.346 42.328 42.059 -0.129 0.000 1.164 432 L HN -0.029 nan 8.230 nan 0.000 0.482 433 D N 4.939 125.445 120.400 0.177 0.000 2.336 433 D HA 0.090 4.730 4.640 -0.000 0.000 0.249 433 D C 0.887 177.396 176.300 0.348 0.000 1.213 433 D CA -0.229 53.895 54.000 0.208 0.000 0.870 433 D CB 0.798 41.693 40.800 0.159 0.000 1.076 433 D HN 0.517 nan 8.370 nan 0.000 0.483 434 M N 2.880 122.655 119.600 0.292 0.000 2.686 434 M HA 0.190 4.670 4.480 -0.000 0.000 0.246 434 M C 1.215 177.626 176.300 0.184 0.000 1.096 434 M CA 0.627 56.151 55.300 0.372 0.000 1.076 434 M CB -1.475 31.335 32.600 0.351 0.000 1.504 434 M HN 0.673 nan 8.290 nan 0.000 0.524 435 G N 0.770 109.631 108.800 0.101 0.000 2.725 435 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 435 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 435 G C 0.246 175.105 174.900 -0.069 0.000 1.357 435 G CA 0.086 45.201 45.100 0.025 0.000 0.866 435 G HN 0.396 nan 8.290 nan 0.000 0.548 436 T N -1.520 112.997 114.554 -0.061 0.000 3.129 436 T HA 0.592 4.942 4.350 -0.000 0.000 0.267 436 T C 1.343 175.985 174.700 -0.096 0.000 1.018 436 T CA 1.108 63.157 62.100 -0.085 0.000 0.903 436 T CB 0.479 69.325 68.868 -0.036 0.000 1.067 436 T HN 1.967 nan 8.240 nan 0.000 0.549 437 G N 1.718 110.460 108.800 -0.097 0.000 2.690 437 G HA2 0.444 4.404 3.960 -0.000 0.000 0.239 437 G HA3 0.444 4.404 3.960 -0.000 0.000 0.239 437 G C -0.047 174.825 174.900 -0.047 0.000 1.233 437 G CA -0.757 44.333 45.100 -0.017 0.000 0.847 437 G HN 0.578 nan 8.290 nan 0.000 0.588 438 L N 0.768 122.020 121.223 0.049 0.000 2.462 438 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 438 L C 0.812 177.781 176.870 0.166 0.000 1.166 438 L CA -0.389 54.492 54.840 0.067 0.000 0.880 438 L CB 0.318 42.425 42.059 0.080 0.000 1.142 438 L HN 0.361 nan 8.230 nan 0.000 0.473 439 R N 1.835 122.402 120.500 0.112 0.000 2.500 439 R HA 0.273 4.613 4.340 -0.000 0.000 0.277 439 R C -0.832 175.625 176.300 0.261 0.000 1.026 439 R CA -0.594 55.648 56.100 0.237 0.000 1.058 439 R CB 0.593 30.964 30.300 0.118 0.000 1.078 439 R HN 0.316 nan 8.270 nan 0.000 0.509 440 Y N 1.014 121.445 120.300 0.217 0.000 2.393 440 Y HA 0.086 4.636 4.550 -0.000 0.000 0.338 440 Y C 0.792 176.758 175.900 0.109 0.000 1.029 440 Y CA 0.230 58.431 58.100 0.168 0.000 1.239 440 Y CB 0.836 39.407 38.460 0.184 0.000 1.170 440 Y HN 0.718 nan 8.280 nan 0.000 0.515 441 T N 1.725 116.113 114.554 -0.277 0.000 3.186 441 T HA 0.315 4.665 4.350 -0.000 0.000 0.257 441 T C 0.799 175.334 174.700 -0.276 0.000 1.029 441 T CA -0.037 61.952 62.100 -0.186 0.000 0.916 441 T CB -0.459 68.329 68.868 -0.133 0.000 1.041 441 T HN 0.787 nan 8.240 nan 0.000 0.562 442 G N 0.977 109.468 108.800 -0.514 0.000 2.491 442 G HA2 0.467 4.427 3.960 -0.000 0.000 0.238 442 G HA3 0.467 4.427 3.960 -0.000 0.000 0.238 442 G C -0.670 174.172 174.900 -0.098 0.000 1.277 442 G CA -0.274 44.635 45.100 -0.318 0.000 0.851 442 G HN 0.402 nan 8.290 nan 0.000 0.573 443 V N 1.409 121.234 119.914 -0.148 0.000 2.604 443 V HA 0.850 4.970 4.120 -0.000 0.000 0.305 443 V C 0.738 176.732 176.094 -0.166 0.000 1.043 443 V CA 0.083 62.316 62.300 -0.112 0.000 0.888 443 V CB 1.472 33.223 31.823 -0.121 0.000 0.995 443 V HN 1.138 nan 8.190 nan 0.000 0.429 444 G N 3.564 112.293 108.800 -0.119 0.000 2.949 444 G HA2 0.621 4.581 3.960 -0.000 0.000 0.285 444 G HA3 0.621 4.581 3.960 -0.000 0.000 0.285 444 G C -2.501 172.282 174.900 -0.195 0.000 1.395 444 G CA -1.222 43.770 45.100 -0.180 0.000 0.901 444 G HN 0.459 nan 8.290 nan 0.000 0.519 445 P HA -0.052 nan 4.420 nan 0.000 0.216 445 P C 1.815 179.076 177.300 -0.065 0.000 1.150 445 P CA 1.845 64.814 63.100 -0.218 0.000 0.843 445 P CB 0.171 31.742 31.700 -0.215 0.000 0.787 446 G N -0.883 107.914 108.800 -0.004 0.000 2.712 446 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 446 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 446 G C 0.650 175.569 174.900 0.031 0.000 1.142 446 G CA 0.249 45.368 45.100 0.032 0.000 0.789 446 G HN 0.519 nan 8.290 nan 0.000 0.535 447 N N -0.887 117.822 118.700 0.016 0.000 2.571 447 N HA 0.324 5.064 4.740 -0.000 0.000 0.298 447 N C -0.189 175.316 175.510 -0.010 0.000 1.671 447 N CA -0.519 52.542 53.050 0.019 0.000 0.900 447 N CB 0.203 38.720 38.487 0.051 0.000 1.365 447 N HN -0.010 nan 8.380 nan 0.000 0.493 448 L N 1.117 122.323 121.223 -0.028 0.000 2.439 448 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 448 L C -1.712 175.136 176.870 -0.036 0.000 1.179 448 L CA -1.682 53.129 54.840 -0.048 0.000 0.828 448 L CB 0.269 42.297 42.059 -0.052 0.000 1.106 448 L HN 0.184 nan 8.230 nan 0.000 0.467 449 P HA 0.160 nan 4.420 nan 0.000 0.276 449 P C -0.653 176.624 177.300 -0.038 0.000 1.244 449 P CA -0.513 62.568 63.100 -0.031 0.000 0.801 449 P CB 0.931 32.614 31.700 -0.028 0.000 1.006 450 I N 2.253 122.802 120.570 -0.034 0.000 2.588 450 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 450 I C 0.947 177.045 176.117 -0.030 0.000 1.119 450 I CA 0.565 61.841 61.300 -0.040 0.000 1.419 450 I CB -0.438 37.541 38.000 -0.034 0.000 1.394 450 I HN 0.416 nan 8.210 nan 0.000 0.562 451 M N 4.431 124.012 119.600 -0.031 0.000 2.683 451 M HA 0.399 4.879 4.480 -0.000 0.000 0.274 451 M C -0.636 175.660 176.300 -0.008 0.000 1.272 451 M CA -0.645 54.646 55.300 -0.015 0.000 0.833 451 M CB 2.952 35.545 32.600 -0.012 0.000 1.708 451 M HN 0.650 nan 8.290 nan 0.000 0.463 452 T N -0.852 113.707 114.554 0.008 0.000 2.906 452 T HA 0.982 5.332 4.350 -0.000 0.000 0.295 452 T C -1.120 173.603 174.700 0.038 0.000 1.061 452 T CA -0.781 61.330 62.100 0.019 0.000 1.000 452 T CB 2.228 71.105 68.868 0.015 0.000 1.103 452 T HN 1.030 nan 8.240 nan 0.000 0.486 453 A N 1.932 124.784 122.820 0.053 0.000 2.599 453 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 453 A C -3.295 174.338 177.584 0.080 0.000 1.055 453 A CA -1.456 50.625 52.037 0.073 0.000 0.683 453 A CB 0.326 19.383 19.000 0.095 0.000 1.278 453 A HN 0.685 nan 8.150 nan 0.000 0.412 454 P HA 0.399 nan 4.420 nan 0.000 0.267 454 P C 0.142 177.504 177.300 0.104 0.000 1.200 454 P CA 0.391 63.545 63.100 0.089 0.000 0.772 454 P CB 0.635 32.395 31.700 0.101 0.000 0.855 455 A N 3.092 125.968 122.820 0.094 0.000 2.531 455 A HA 0.060 4.380 4.320 -0.000 0.000 0.236 455 A C -0.253 177.401 177.584 0.117 0.000 1.062 455 A CA -0.029 52.078 52.037 0.117 0.000 0.760 455 A CB -0.619 18.440 19.000 0.098 0.000 0.995 455 A HN 0.580 nan 8.150 nan 0.000 0.501 456 Y N 2.366 122.659 120.300 -0.011 0.000 2.511 456 Y HA 0.365 4.914 4.550 -0.000 0.000 0.332 456 Y C -0.227 175.659 175.900 -0.023 0.000 1.177 456 Y CA 0.285 58.294 58.100 -0.152 0.000 1.422 456 Y CB 0.561 38.669 38.460 -0.586 0.000 1.271 456 Y HN 0.371 nan 8.280 nan 0.000 0.550 457 V N 9.161 128.624 119.914 -0.752 0.000 2.350 457 V HA 0.304 4.424 4.120 -0.000 0.000 0.285 457 V C -2.244 173.391 176.094 -0.766 0.000 1.014 457 V CA -2.149 59.827 62.300 -0.540 0.000 0.831 457 V CB 1.237 32.926 31.823 -0.224 0.000 1.000 457 V HN 0.745 nan 8.190 nan 0.000 0.433 458 P HA 0.245 nan 4.420 nan 0.000 0.264 458 P C 1.021 178.236 177.300 -0.142 0.000 1.193 458 P CA 1.336 64.303 63.100 -0.221 0.000 0.763 458 P CB 0.690 32.383 31.700 -0.013 0.000 0.810 459 G N 1.442 110.204 108.800 -0.063 0.000 2.213 459 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.236 459 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.236 459 G C 0.296 175.150 174.900 -0.076 0.000 0.991 459 G CA -0.043 45.030 45.100 -0.044 0.000 0.629 459 G HN 0.591 nan 8.290 nan 0.000 0.517 460 T N 1.756 116.223 114.554 -0.145 0.000 2.909 460 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 460 T C 0.115 174.695 174.700 -0.201 0.000 1.005 460 T CA 0.535 62.475 62.100 -0.267 0.000 1.084 460 T CB 1.662 70.220 68.868 -0.517 0.000 0.975 460 T HN 0.178 nan 8.240 nan 0.000 0.509 461 T N 2.972 117.373 114.554 -0.255 0.000 2.770 461 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 461 T C -0.946 173.611 174.700 -0.238 0.000 0.988 461 T CA -0.363 61.686 62.100 -0.084 0.000 0.957 461 T CB 0.165 69.043 68.868 0.017 0.000 0.930 461 T HN 0.388 nan 8.240 nan 0.000 0.443 462 Y N 1.376 121.695 120.300 0.031 0.000 2.361 462 Y HA 0.619 5.169 4.550 -0.000 0.000 0.332 462 Y C 0.684 176.481 175.900 -0.172 0.000 1.101 462 Y CA -1.020 57.059 58.100 -0.035 0.000 1.137 462 Y CB 1.074 39.549 38.460 0.025 0.000 1.207 462 Y HN 0.764 nan 8.280 nan 0.000 0.463 463 A N 2.243 125.046 122.820 -0.030 0.000 2.272 463 A HA 0.281 4.601 4.320 -0.000 0.000 0.275 463 A C -0.219 177.271 177.584 -0.156 0.000 1.096 463 A CA -0.753 51.180 52.037 -0.174 0.000 0.822 463 A CB 0.376 19.290 19.000 -0.144 0.000 1.088 463 A HN 0.797 nan 8.150 nan 0.000 0.495 464 Q N -0.499 119.196 119.800 -0.174 0.000 2.330 464 Q HA 0.372 4.712 4.340 -0.000 0.000 0.279 464 Q C 1.045 176.988 176.000 -0.095 0.000 1.024 464 Q CA 1.126 56.845 55.803 -0.140 0.000 0.900 464 Q CB 0.189 28.885 28.738 -0.070 0.000 1.221 464 Q HN 1.834 nan 8.270 nan 0.000 0.396 465 G N 2.022 110.760 108.800 -0.103 0.000 2.179 465 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 465 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 465 G C 0.191 175.086 174.900 -0.008 0.000 0.977 465 G CA 0.064 45.137 45.100 -0.045 0.000 0.641 465 G HN 1.024 nan 8.290 nan 0.000 0.533 466 A N -0.197 122.618 122.820 -0.009 0.000 2.425 466 A HA 0.701 5.020 4.320 -0.000 0.000 0.242 466 A C 0.332 178.006 177.584 0.150 0.000 1.077 466 A CA 0.396 52.492 52.037 0.098 0.000 0.781 466 A CB 0.355 19.485 19.000 0.217 0.000 1.020 466 A HN 0.989 nan 8.150 nan 0.000 0.494 467 L N 1.790 123.124 121.223 0.185 0.000 2.362 467 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 467 L C -0.277 176.705 176.870 0.187 0.000 1.002 467 L CA -0.814 54.148 54.840 0.204 0.000 0.818 467 L CB 1.926 44.065 42.059 0.133 0.000 1.298 467 L HN 0.712 nan 8.230 nan 0.000 0.420 468 V N -0.960 119.053 119.914 0.166 0.000 3.147 468 V HA 0.810 4.930 4.120 -0.000 0.000 0.306 468 V C -0.453 175.730 176.094 0.149 0.000 1.209 468 V CA -0.682 61.666 62.300 0.079 0.000 1.023 468 V CB 1.987 33.729 31.823 -0.135 0.000 1.059 468 V HN 0.772 nan 8.190 nan 0.000 0.435 469 S N 1.701 117.497 115.700 0.159 0.000 2.509 469 S HA 0.888 5.358 4.470 -0.000 0.000 0.297 469 S C -1.108 173.670 174.600 0.298 0.000 1.118 469 S CA -0.557 57.781 58.200 0.229 0.000 1.074 469 S CB 1.487 64.771 63.200 0.140 0.000 1.038 469 S HN 1.736 nan 8.310 nan 0.000 0.498 470 Y N 0.919 121.331 120.300 0.187 0.000 2.409 470 Y HA 0.251 4.801 4.550 -0.000 0.000 0.321 470 Y C -0.343 175.697 175.900 0.233 0.000 1.209 470 Y CA -0.657 57.476 58.100 0.054 0.000 1.086 470 Y CB 1.119 39.359 38.460 -0.367 0.000 1.320 470 Y HN 0.973 nan 8.280 nan 0.000 0.440 471 Q N 3.745 123.395 119.800 -0.250 0.000 2.461 471 Q HA -0.255 4.085 4.340 -0.000 0.000 0.273 471 Q C 1.024 177.075 176.000 0.084 0.000 1.163 471 Q CA 1.499 57.226 55.803 -0.126 0.000 0.929 471 Q CB -1.613 27.050 28.738 -0.125 0.000 1.334 471 Q HN 1.645 nan 8.270 nan 0.000 0.499 472 G N -2.069 106.744 108.800 0.021 0.000 2.157 472 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.248 472 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.248 472 G C -0.315 174.382 174.900 -0.339 0.000 0.979 472 G CA 0.444 45.450 45.100 -0.156 0.000 0.650 472 G HN 0.372 nan 8.290 nan 0.000 0.529 473 Y N -1.514 118.800 120.300 0.023 0.000 2.602 473 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 473 Y C 0.305 176.133 175.900 -0.120 0.000 1.029 473 Y CA -1.174 56.823 58.100 -0.172 0.000 1.080 473 Y CB 2.142 40.301 38.460 -0.503 0.000 1.284 473 Y HN 0.081 nan 8.280 nan 0.000 0.485 474 V N 1.384 121.258 119.914 -0.068 0.000 2.435 474 V HA 0.330 4.449 4.120 -0.000 0.000 0.290 474 V C -1.266 174.756 176.094 -0.120 0.000 1.030 474 V CA -0.840 61.475 62.300 0.025 0.000 0.881 474 V CB 0.728 32.563 31.823 0.021 0.000 0.983 474 V HN 0.641 nan 8.190 nan 0.000 0.445 475 W N 2.636 123.947 121.300 0.018 0.000 2.781 475 W HA 0.754 5.414 4.660 -0.000 0.000 0.345 475 W C -0.161 176.487 176.519 0.214 0.000 1.085 475 W CA -0.654 56.734 57.345 0.071 0.000 1.198 475 W CB 1.357 30.799 29.460 -0.030 0.000 1.423 475 W HN 0.449 nan 8.180 nan 0.000 0.532 476 Q N 0.966 121.038 119.800 0.453 0.000 2.375 476 Q HA 0.533 4.873 4.340 -0.000 0.000 0.271 476 Q C -0.339 175.681 176.000 0.033 0.000 1.074 476 Q CA -0.633 55.318 55.803 0.247 0.000 0.808 476 Q CB 2.061 30.856 28.738 0.095 0.000 1.327 476 Q HN 0.539 nan 8.270 nan 0.000 0.441 477 T N 0.334 114.700 114.554 -0.313 0.000 2.897 477 T HA 0.304 4.654 4.350 -0.000 0.000 0.294 477 T C 0.439 174.885 174.700 -0.424 0.000 1.004 477 T CA -0.485 61.197 62.100 -0.697 0.000 1.106 477 T CB 1.129 69.449 68.868 -0.912 0.000 0.949 477 T HN 0.711 nan 8.240 nan 0.000 0.520 478 K N 1.435 121.509 120.400 -0.543 0.000 2.361 478 K HA 0.210 4.530 4.320 -0.000 0.000 0.196 478 K C -0.056 176.535 176.600 -0.015 0.000 1.039 478 K CA 0.197 56.335 56.287 -0.249 0.000 1.001 478 K CB 0.165 32.532 32.500 -0.222 0.000 0.795 478 K HN 0.851 nan 8.250 nan 0.000 0.495 479 W N -1.469 119.744 121.300 -0.146 0.000 2.940 479 W HA 0.603 5.263 4.660 -0.000 0.000 0.394 479 W C -0.454 175.965 176.519 -0.166 0.000 1.155 479 W CA -1.407 55.867 57.345 -0.117 0.000 1.165 479 W CB -0.073 29.346 29.460 -0.070 0.000 1.492 479 W HN -0.183 nan 8.180 nan 0.000 0.593 480 G N -1.155 107.738 108.800 0.156 0.000 2.511 480 G HA2 0.514 4.474 3.960 -0.000 0.000 0.316 480 G HA3 0.514 4.474 3.960 -0.000 0.000 0.316 480 G C -1.285 173.633 174.900 0.030 0.000 1.210 480 G CA -0.878 44.150 45.100 -0.119 0.000 0.969 480 G HN 1.061 nan 8.290 nan 0.000 0.492 481 Y N -2.219 118.115 120.300 0.057 0.000 3.305 481 Y HA -0.159 4.391 4.550 -0.000 0.000 0.209 481 Y C 0.305 176.245 175.900 0.066 0.000 1.354 481 Y CA -0.482 57.656 58.100 0.062 0.000 1.392 481 Y CB -1.707 36.797 38.460 0.074 0.000 1.446 481 Y HN 0.206 nan 8.280 nan 0.000 0.553 482 I N 1.188 121.804 120.570 0.077 0.000 2.337 482 I HA 0.104 4.273 4.170 -0.000 0.000 0.291 482 I C 1.372 177.615 176.117 0.210 0.000 1.046 482 I CA 0.341 61.660 61.300 0.032 0.000 1.324 482 I CB 0.919 38.733 38.000 -0.311 0.000 1.409 482 I HN 0.414 nan 8.210 nan 0.000 0.494 483 T N 0.564 115.240 114.554 0.204 0.000 3.085 483 T HA 0.214 4.564 4.350 -0.000 0.000 0.264 483 T C 0.671 175.518 174.700 0.245 0.000 1.019 483 T CA -0.270 61.962 62.100 0.220 0.000 0.910 483 T CB 0.366 69.325 68.868 0.152 0.000 1.059 483 T HN 0.420 nan 8.240 nan 0.000 0.542 484 S N 0.106 115.968 115.700 0.269 0.000 2.745 484 S HA 0.834 5.304 4.470 -0.000 0.000 0.306 484 S C -0.569 174.140 174.600 0.182 0.000 1.137 484 S CA -0.460 57.868 58.200 0.215 0.000 0.900 484 S CB 1.342 64.610 63.200 0.114 0.000 1.176 484 S HN 0.645 nan 8.310 nan 0.000 0.520 485 A N 1.797 124.493 122.820 -0.207 0.000 2.286 485 A HA 0.732 5.052 4.320 -0.000 0.000 0.286 485 A C -2.739 174.186 177.584 -1.098 0.000 1.097 485 A CA -1.651 49.734 52.037 -1.087 0.000 0.821 485 A CB -0.411 17.855 19.000 -1.223 0.000 1.076 485 A HN 0.571 nan 8.150 nan 0.000 0.490 486 P HA 0.274 nan 4.420 nan 0.000 0.265 486 P C 0.984 177.636 177.300 -1.079 0.000 1.193 486 P CA 1.988 63.978 63.100 -1.850 0.000 0.765 486 P CB 0.745 30.737 31.700 -2.848 0.000 0.823 487 G N 1.915 110.286 108.800 -0.716 0.000 2.225 487 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 487 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 487 G C 0.960 175.776 174.900 -0.140 0.000 0.988 487 G CA 0.532 45.457 45.100 -0.291 0.000 0.625 487 G HN 0.501 nan 8.290 nan 0.000 0.527 488 S N -0.483 115.118 115.700 -0.165 0.000 2.687 488 S HA 0.296 4.766 4.470 -0.000 0.000 0.247 488 S C -0.341 174.254 174.600 -0.008 0.000 1.050 488 S CA 0.370 58.531 58.200 -0.065 0.000 1.063 488 S CB 0.982 64.139 63.200 -0.071 0.000 1.039 488 S HN 0.568 nan 8.310 nan 0.000 0.580 489 D N 0.698 121.105 120.400 0.012 0.000 2.696 489 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 489 D C 0.140 176.491 176.300 0.086 0.000 1.188 489 D CA -0.177 53.874 54.000 0.086 0.000 0.876 489 D CB 1.904 42.789 40.800 0.143 0.000 1.334 489 D HN -0.138 nan 8.370 nan 0.000 0.540 490 S N 1.859 117.611 115.700 0.088 0.000 2.537 490 S HA -0.083 4.387 4.470 -0.000 0.000 0.240 490 S C 1.739 176.288 174.600 -0.084 0.000 0.981 490 S CA 0.810 59.063 58.200 0.090 0.000 0.948 490 S CB 0.124 63.439 63.200 0.192 0.000 0.759 490 S HN 0.615 nan 8.310 nan 0.000 0.531 491 A N 0.147 122.746 122.820 -0.369 0.000 2.119 491 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 491 A C 0.321 177.417 177.584 -0.814 0.000 1.153 491 A CA 0.142 51.484 52.037 -1.159 0.000 0.692 491 A CB -0.281 17.852 19.000 -1.443 0.000 0.799 491 A HN 0.568 nan 8.150 nan 0.000 0.458 492 W N -0.686 120.415 121.300 -0.332 0.000 2.316 492 W HA 0.532 5.192 4.660 -0.000 0.000 0.311 492 W C -0.303 176.243 176.519 0.044 0.000 1.217 492 W CA -0.680 56.566 57.345 -0.165 0.000 1.199 492 W CB 0.869 30.179 29.460 -0.250 0.000 1.202 492 W HN 0.108 nan 8.180 nan 0.000 0.528 493 L N 4.469 125.885 121.223 0.320 0.000 2.313 493 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 493 L C -0.062 176.891 176.870 0.139 0.000 1.013 493 L CA -1.183 53.766 54.840 0.182 0.000 0.816 493 L CB 1.063 43.149 42.059 0.045 0.000 1.236 493 L HN 0.312 nan 8.230 nan 0.000 0.419 494 K N 3.688 123.981 120.400 -0.178 0.000 2.383 494 K HA 0.300 4.620 4.320 -0.000 0.000 0.286 494 K C 0.463 176.835 176.600 -0.381 0.000 1.051 494 K CA 0.231 56.099 56.287 -0.699 0.000 0.974 494 K CB 0.617 32.458 32.500 -1.099 0.000 0.968 494 K HN 0.672 nan 8.250 nan 0.000 0.475 495 V N 0.634 120.381 119.914 -0.279 0.000 3.548 495 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 495 V C 0.481 176.496 176.094 -0.132 0.000 1.446 495 V CA 0.333 62.537 62.300 -0.160 0.000 1.023 495 V CB 0.471 32.252 31.823 -0.070 0.000 0.820 495 V HN 0.704 nan 8.190 nan 0.000 0.438 496 G N 0.897 109.611 108.800 -0.142 0.000 2.649 496 G HA2 0.704 4.664 3.960 -0.000 0.000 0.290 496 G HA3 0.704 4.664 3.960 -0.000 0.000 0.290 496 G C -1.322 173.543 174.900 -0.058 0.000 1.426 496 G CA -0.823 44.228 45.100 -0.082 0.000 0.794 496 G HN 0.594 nan 8.290 nan 0.000 0.483 497 R N -1.149 119.309 120.500 -0.070 0.000 2.888 497 R HA 0.815 5.155 4.340 -0.000 0.000 0.266 497 R C 0.238 176.444 176.300 -0.157 0.000 1.020 497 R CA -0.181 55.825 56.100 -0.157 0.000 0.963 497 R CB 1.622 31.813 30.300 -0.182 0.000 1.197 497 R HN 1.115 nan 8.270 nan 0.000 0.481 498 V N -1.609 118.168 119.914 -0.228 0.000 0.550 498 V HA -0.399 3.721 4.120 -0.000 0.000 0.092 498 V C 0.361 176.402 176.094 -0.089 0.000 2.065 498 V CA 2.634 64.843 62.300 -0.152 0.000 3.496 498 V CB -1.799 29.962 31.823 -0.104 0.000 0.788 498 V HN 1.346 nan 8.190 nan 0.000 0.820 499 A N 0.000 122.786 122.820 -0.057 0.000 2.254 499 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 499 A CA 0.000 nan 52.037 nan 0.000 0.836 499 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486